REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1y8r_1_E DATA FIRST_RESID 4 DATA SEQUENCE SRGLPRELAE AVAGGRVLVV GAGGIGCELL KNLVLTGFSH IDLIDLDTID DATA SEQUENCE VSNLNRQFLF QKKHVGRSKA QVAKESVLQF YPKANIVAYH DSIMNPDYNV DATA SEQUENCE EFFRQFILVM NALDNRAARN HVNRMCLAAD VPLIESGTAG YLGQVTTIKK DATA SEQUENCE GVTECYECHP KPTQRTFPGA TIRNTPSEPI HCIVWAKYLF NQLFGEEDAD DATA SEQUENCE QEVSPDRADP EAAWEXXXXX XXXXXXXXXX XXXXISTKEW AKSTGYDPVK DATA SEQUENCE LFTKLFKDDI RYLLTMDKLW RKRKPPVPLD WAEVQSQXXX XXXXXXXXXX DATA SEQUENCE XLGLKDQQVL DVKSYARLFS KSIETLRVHL AEKGDGAELI WDKDDPSAMD DATA SEQUENCE FVTSAANLRM HIFSMNMKSR FDIKSMAGNI IPAIATTNAV IAGLIVLEGL DATA SEQUENCE KILSGKIDQC RTIFLNKQPN PRKKLLVPCA LDPPNPNCYV CASKPEVTVR DATA SEQUENCE LNVHKVTVLT LQDKIVKEKF AMVAPDVQIE DGKGTILISS EEGETEANNH DATA SEQUENCE KKLSEFGIRN GSRLQADDFL QDYTLLINIL HSEDLGKDVE FEVVGDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.615 174.600 0.025 0.000 1.055 4 S CA 0.000 58.232 58.200 0.054 0.000 1.107 4 S CB 0.000 63.249 63.200 0.081 0.000 0.593 5 R N 0.388 120.899 120.500 0.019 0.000 2.702 5 R HA 0.433 4.773 4.340 0.000 0.000 0.314 5 R C 1.297 177.596 176.300 -0.001 0.000 1.152 5 R CA 0.032 56.134 56.100 0.004 0.000 1.097 5 R CB -0.563 29.741 30.300 0.007 0.000 1.343 5 R HN 0.175 nan 8.270 nan 0.000 0.575 6 G N 0.672 109.471 108.800 -0.001 0.000 2.776 6 G HA2 0.025 3.985 3.960 0.000 0.000 0.209 6 G HA3 0.025 3.985 3.960 0.000 0.000 0.209 6 G C 0.288 175.183 174.900 -0.007 0.000 1.145 6 G CA 0.100 45.199 45.100 -0.002 0.000 0.791 6 G HN 0.151 nan 8.290 nan 0.000 0.530 7 L N 1.105 122.318 121.223 -0.016 0.000 2.334 7 L HA 0.395 4.735 4.340 0.000 0.000 0.275 7 L C -1.892 174.967 176.870 -0.019 0.000 1.036 7 L CA -2.214 52.613 54.840 -0.022 0.000 0.807 7 L CB 1.175 43.209 42.059 -0.043 0.000 1.231 7 L HN -0.064 nan 8.230 nan 0.000 0.438 8 P HA 0.062 nan 4.420 nan 0.000 0.265 8 P C 0.693 177.984 177.300 -0.016 0.000 1.193 8 P CA -0.253 62.840 63.100 -0.012 0.000 0.765 8 P CB 0.876 32.571 31.700 -0.008 0.000 0.823 9 R N 2.362 122.855 120.500 -0.012 0.000 2.165 9 R HA -0.254 4.086 4.340 0.000 0.000 0.254 9 R C 1.709 178.000 176.300 -0.016 0.000 1.153 9 R CA 1.867 57.959 56.100 -0.013 0.000 0.971 9 R CB -0.162 30.133 30.300 -0.008 0.000 0.878 9 R HN 0.463 nan 8.270 nan 0.000 0.449 10 E N 0.542 120.734 120.200 -0.013 0.000 2.013 10 E HA -0.245 4.105 4.350 0.000 0.000 0.202 10 E C 1.983 178.571 176.600 -0.020 0.000 1.018 10 E CA 1.445 57.837 56.400 -0.012 0.000 0.834 10 E CB -0.596 29.100 29.700 -0.008 0.000 0.770 10 E HN 0.287 nan 8.360 nan 0.000 0.459 11 L N 0.958 122.167 121.223 -0.023 0.000 2.046 11 L HA -0.087 4.253 4.340 0.000 0.000 0.208 11 L C 2.220 179.051 176.870 -0.066 0.000 1.077 11 L CA 2.098 56.917 54.840 -0.035 0.000 0.747 11 L CB -0.892 41.150 42.059 -0.030 0.000 0.896 11 L HN 0.109 nan 8.230 nan 0.000 0.432 12 A N -1.114 121.669 122.820 -0.061 0.000 2.076 12 A HA -0.225 4.095 4.320 0.000 0.000 0.220 12 A C 2.124 179.666 177.584 -0.070 0.000 1.160 12 A CA 1.740 53.731 52.037 -0.078 0.000 0.653 12 A CB -0.526 18.445 19.000 -0.048 0.000 0.801 12 A HN 0.635 nan 8.150 nan 0.000 0.455 13 E N -0.253 119.919 120.200 -0.046 0.000 2.015 13 E HA -0.100 4.250 4.350 0.000 0.000 0.191 13 E C 2.466 179.043 176.600 -0.038 0.000 0.991 13 E CA 0.940 57.321 56.400 -0.032 0.000 0.802 13 E CB -0.325 29.362 29.700 -0.020 0.000 0.759 13 E HN 0.596 nan 8.360 nan 0.000 0.447 14 A N 1.136 123.932 122.820 -0.040 0.000 1.873 14 A HA -0.203 4.117 4.320 0.000 0.000 0.218 14 A C 2.557 180.112 177.584 -0.049 0.000 1.193 14 A CA 1.727 53.748 52.037 -0.027 0.000 0.629 14 A CB -1.012 17.984 19.000 -0.007 0.000 0.826 14 A HN 0.134 nan 8.150 nan 0.000 0.447 15 V N -0.079 119.739 119.914 -0.160 0.000 2.252 15 V HA -0.328 3.792 4.120 0.000 0.000 0.249 15 V C 3.060 179.033 176.094 -0.201 0.000 1.056 15 V CA 2.290 64.343 62.300 -0.412 0.000 1.022 15 V CB -1.451 29.974 31.823 -0.663 0.000 0.641 15 V HN 0.657 nan 8.190 nan 0.000 0.445 16 A N 0.104 122.867 122.820 -0.096 0.000 1.902 16 A HA -0.051 4.269 4.320 0.000 0.000 0.217 16 A C 2.154 179.822 177.584 0.140 0.000 1.181 16 A CA 1.995 54.051 52.037 0.032 0.000 0.623 16 A CB -0.810 18.202 19.000 0.021 0.000 0.818 16 A HN 0.624 nan 8.150 nan 0.000 0.443 17 G N -1.129 107.701 108.800 0.050 0.000 3.453 17 G HA2 0.439 4.399 3.960 0.000 0.000 0.263 17 G HA3 0.439 4.399 3.960 0.000 0.000 0.263 17 G C 0.535 175.366 174.900 -0.115 0.000 1.060 17 G CA 0.514 45.589 45.100 -0.042 0.000 0.793 17 G HN 0.719 nan 8.290 nan 0.000 0.532 18 G N 0.007 108.826 108.800 0.031 0.000 2.377 18 G HA2 0.508 4.468 3.960 0.000 0.000 0.299 18 G HA3 0.508 4.468 3.960 0.000 0.000 0.299 18 G C -0.522 174.469 174.900 0.153 0.000 1.150 18 G CA -0.726 44.418 45.100 0.074 0.000 0.847 18 G HN 0.209 nan 8.290 nan 0.000 0.501 19 R N 1.181 121.746 120.500 0.109 0.000 2.255 19 R HA 0.489 4.830 4.340 0.000 0.000 0.326 19 R C -0.111 176.376 176.300 0.312 0.000 0.986 19 R CA -0.449 55.778 56.100 0.211 0.000 0.847 19 R CB 1.231 31.584 30.300 0.087 0.000 1.111 19 R HN 0.469 nan 8.270 nan 0.000 0.452 20 V N 2.155 122.220 119.914 0.252 0.000 2.881 20 V HA 0.673 4.793 4.120 0.000 0.000 0.316 20 V C -0.959 175.035 176.094 -0.167 0.000 1.070 20 V CA -1.163 61.170 62.300 0.056 0.000 0.976 20 V CB 1.748 33.501 31.823 -0.116 0.000 1.038 20 V HN 0.606 nan 8.190 nan 0.000 0.446 21 L N 2.759 123.674 121.223 -0.513 0.000 2.346 21 L HA 0.850 5.190 4.340 0.000 0.000 0.274 21 L C -0.768 175.841 176.870 -0.435 0.000 1.007 21 L CA -0.301 54.081 54.840 -0.765 0.000 0.818 21 L CB 2.068 43.211 42.059 -1.527 0.000 1.284 21 L HN 0.635 nan 8.230 nan 0.000 0.424 22 V N 5.505 125.224 119.914 -0.326 0.000 2.380 22 V HA 0.333 4.453 4.120 0.000 0.000 0.286 22 V C -0.594 175.385 176.094 -0.192 0.000 1.015 22 V CA -0.657 61.512 62.300 -0.219 0.000 0.834 22 V CB 1.783 33.511 31.823 -0.158 0.000 1.009 22 V HN 0.508 nan 8.190 nan 0.000 0.428 23 V N 4.389 124.198 119.914 -0.176 0.000 2.338 23 V HA 0.793 4.913 4.120 0.000 0.000 0.255 23 V C 0.787 176.828 176.094 -0.089 0.000 1.082 23 V CA 0.445 62.663 62.300 -0.137 0.000 0.951 23 V CB 0.209 31.970 31.823 -0.104 0.000 1.102 23 V HN 1.181 nan 8.190 nan 0.000 0.489 24 G N 3.745 112.503 108.800 -0.070 0.000 2.957 24 G HA2 0.408 4.369 3.960 0.000 0.000 0.636 24 G HA3 0.408 4.369 3.960 0.000 0.000 0.636 24 G C -0.396 174.485 174.900 -0.031 0.000 1.401 24 G CA -0.268 44.807 45.100 -0.041 0.000 0.941 24 G HN 1.213 nan 8.290 nan 0.000 0.610 25 A N 1.259 124.081 122.820 0.003 0.000 2.705 25 A HA 0.807 5.127 4.320 0.000 0.000 0.294 25 A C 1.242 178.858 177.584 0.053 0.000 1.039 25 A CA 1.096 53.146 52.037 0.022 0.000 1.005 25 A CB -0.090 18.962 19.000 0.086 0.000 1.192 25 A HN 1.983 nan 8.150 nan 0.000 0.513 26 G N -0.108 108.703 108.800 0.019 0.000 3.137 26 G HA2 0.426 4.386 3.960 0.000 0.000 0.163 26 G HA3 0.426 4.386 3.960 0.000 0.000 0.163 26 G C 1.160 176.045 174.900 -0.025 0.000 1.602 26 G CA 0.445 45.564 45.100 0.033 0.000 1.067 26 G HN 0.533 nan 8.290 nan 0.000 0.568 27 G N 0.103 108.899 108.800 -0.007 0.000 2.575 27 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 27 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 27 G C 1.769 176.663 174.900 -0.011 0.000 1.262 27 G CA 1.074 46.169 45.100 -0.007 0.000 0.807 27 G HN 0.440 nan 8.290 nan 0.000 0.567 28 I N 1.616 122.179 120.570 -0.011 0.000 2.194 28 I HA -0.197 3.973 4.170 0.000 0.000 0.246 28 I C 3.070 179.170 176.117 -0.029 0.000 1.093 28 I CA 1.129 62.420 61.300 -0.015 0.000 1.355 28 I CB -0.675 37.311 38.000 -0.022 0.000 1.046 28 I HN 0.302 nan 8.210 nan 0.000 0.413 29 G N 0.343 109.116 108.800 -0.045 0.000 2.514 29 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 29 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 29 G C 1.705 176.548 174.900 -0.094 0.000 1.198 29 G CA 1.184 46.244 45.100 -0.067 0.000 0.780 29 G HN 0.439 nan 8.290 nan 0.000 0.565 30 C N 0.386 119.591 119.300 -0.159 0.000 2.413 30 C HA -0.001 4.460 4.460 0.000 0.000 0.276 30 C C 2.842 177.800 174.990 -0.052 0.000 1.248 30 C CA 0.939 59.787 59.018 -0.284 0.000 1.742 30 C CB -0.657 26.745 27.740 -0.564 0.000 2.017 30 C HN 0.472 nan 8.230 nan 0.000 0.481 31 E N 0.541 120.805 120.200 0.106 0.000 2.047 31 E HA -0.136 4.214 4.350 0.000 0.000 0.191 31 E C 2.206 178.862 176.600 0.093 0.000 0.987 31 E CA 0.752 57.275 56.400 0.206 0.000 0.799 31 E CB -0.649 29.117 29.700 0.111 0.000 0.752 31 E HN 0.630 nan 8.360 nan 0.000 0.449 32 L N 0.471 121.703 121.223 0.016 0.000 2.012 32 L HA -0.237 4.103 4.340 0.000 0.000 0.210 32 L C 2.576 179.432 176.870 -0.023 0.000 1.073 32 L CA 0.919 55.744 54.840 -0.025 0.000 0.748 32 L CB -0.271 41.749 42.059 -0.065 0.000 0.891 32 L HN 0.161 nan 8.230 nan 0.000 0.431 33 L N 0.422 121.630 121.223 -0.024 0.000 1.990 33 L HA -0.310 4.030 4.340 0.000 0.000 0.213 33 L C 2.661 179.573 176.870 0.070 0.000 1.072 33 L CA 2.019 56.850 54.840 -0.015 0.000 0.755 33 L CB -0.762 41.266 42.059 -0.052 0.000 0.889 33 L HN 0.228 nan 8.230 nan 0.000 0.432 34 K N -0.929 119.569 120.400 0.164 0.000 2.103 34 K HA -0.225 4.095 4.320 0.000 0.000 0.207 34 K C 1.841 178.522 176.600 0.135 0.000 1.048 34 K CA 1.725 58.184 56.287 0.285 0.000 0.930 34 K CB -0.105 32.645 32.500 0.416 0.000 0.716 34 K HN 0.406 nan 8.250 nan 0.000 0.444 35 N N 1.214 119.959 118.700 0.075 0.000 2.080 35 N HA -0.124 4.616 4.740 0.000 0.000 0.189 35 N C 2.046 177.590 175.510 0.057 0.000 1.036 35 N CA 1.141 54.214 53.050 0.037 0.000 0.846 35 N CB -0.521 37.978 38.487 0.019 0.000 1.015 35 N HN 0.153 nan 8.380 nan 0.000 0.423 36 L N 1.086 122.327 121.223 0.030 0.000 2.010 36 L HA -0.243 4.097 4.340 0.000 0.000 0.219 36 L C 2.455 179.452 176.870 0.212 0.000 1.077 36 L CA 1.690 56.570 54.840 0.066 0.000 0.773 36 L CB -1.023 40.947 42.059 -0.148 0.000 0.892 36 L HN 0.101 nan 8.230 nan 0.000 0.436 37 V N -2.439 117.509 119.914 0.056 0.000 2.261 37 V HA -0.276 3.844 4.120 0.000 0.000 0.246 37 V C 2.270 178.192 176.094 -0.287 0.000 1.047 37 V CA 1.679 63.902 62.300 -0.129 0.000 1.015 37 V CB -0.942 30.745 31.823 -0.227 0.000 0.642 37 V HN 0.381 nan 8.190 nan 0.000 0.446 38 L N 0.355 121.480 121.223 -0.163 0.000 2.261 38 L HA -0.143 4.197 4.340 0.000 0.000 0.216 38 L C 2.611 179.448 176.870 -0.055 0.000 1.114 38 L CA 2.005 56.762 54.840 -0.138 0.000 0.777 38 L CB -0.952 41.066 42.059 -0.069 0.000 0.910 38 L HN 0.447 nan 8.230 nan 0.000 0.440 39 T N -1.461 113.108 114.554 0.026 0.000 3.054 39 T HA 0.152 4.502 4.350 0.000 0.000 0.259 39 T C 1.349 176.033 174.700 -0.027 0.000 1.092 39 T CA 1.025 63.153 62.100 0.047 0.000 1.121 39 T CB 0.555 69.521 68.868 0.164 0.000 0.912 39 T HN 0.600 nan 8.240 nan 0.000 0.489 40 G N 0.623 109.412 108.800 -0.019 0.000 2.425 40 G HA2 -0.088 3.872 3.960 0.000 0.000 0.177 40 G HA3 -0.088 3.872 3.960 0.000 0.000 0.177 40 G C -0.046 174.833 174.900 -0.037 0.000 0.999 40 G CA -0.901 44.168 45.100 -0.050 0.000 0.723 40 G HN 0.395 nan 8.290 nan 0.000 0.491 41 F N 1.829 121.802 119.950 0.038 0.000 2.538 41 F HA 0.539 5.066 4.527 0.000 0.000 0.371 41 F C 1.571 177.425 175.800 0.090 0.000 1.087 41 F CA 1.021 59.065 58.000 0.073 0.000 1.250 41 F CB 1.840 40.870 39.000 0.049 0.000 1.110 41 F HN 0.056 nan 8.300 nan 0.000 0.570 42 S N 1.177 117.046 115.700 0.282 0.000 2.539 42 S HA 0.092 4.562 4.470 0.000 0.000 0.226 42 S C -0.014 174.539 174.600 -0.078 0.000 1.054 42 S CA -0.112 58.148 58.200 0.100 0.000 0.910 42 S CB -0.116 63.078 63.200 -0.009 0.000 0.818 42 S HN 0.626 nan 8.310 nan 0.000 0.490 43 H N 1.105 120.280 119.070 0.173 0.000 2.690 43 H HA 0.540 5.096 4.556 0.000 0.000 0.280 43 H C -0.825 174.592 175.328 0.148 0.000 1.138 43 H CA -0.184 55.949 56.048 0.141 0.000 1.241 43 H CB 0.271 30.105 29.762 0.121 0.000 1.394 43 H HN 0.228 nan 8.280 nan 0.000 0.489 44 I N 2.424 123.099 120.570 0.174 0.000 2.466 44 I HA 0.224 4.394 4.170 0.000 0.000 0.289 44 I C -0.667 175.525 176.117 0.124 0.000 1.026 44 I CA -0.882 60.489 61.300 0.118 0.000 1.078 44 I CB 1.994 40.022 38.000 0.046 0.000 1.249 44 I HN 0.399 nan 8.210 nan 0.000 0.429 45 D N 6.597 127.072 120.400 0.125 0.000 2.329 45 D HA 0.387 5.027 4.640 0.000 0.000 0.232 45 D C -0.740 175.598 176.300 0.063 0.000 1.088 45 D CA -0.220 53.902 54.000 0.204 0.000 0.835 45 D CB 1.732 42.740 40.800 0.346 0.000 1.078 45 D HN 0.145 nan 8.370 nan 0.000 0.495 46 L N 3.625 124.925 121.223 0.129 0.000 2.325 46 L HA 0.650 4.990 4.340 0.000 0.000 0.278 46 L C -1.016 175.926 176.870 0.119 0.000 1.023 46 L CA -0.687 54.183 54.840 0.050 0.000 0.811 46 L CB 1.395 43.470 42.059 0.026 0.000 1.249 46 L HN 0.504 nan 8.230 nan 0.000 0.431 47 I N 4.645 125.213 120.570 -0.003 0.000 2.571 47 I HA 0.404 4.574 4.170 0.000 0.000 0.289 47 I C -1.866 174.236 176.117 -0.026 0.000 1.115 47 I CA -0.245 61.044 61.300 -0.017 0.000 1.045 47 I CB 1.902 39.752 38.000 -0.251 0.000 1.238 47 I HN 0.604 nan 8.210 nan 0.000 0.424 48 D N 6.094 126.505 120.400 0.018 0.000 2.947 48 D HA 0.223 4.863 4.640 0.000 0.000 0.224 48 D C -0.043 176.289 176.300 0.054 0.000 1.230 48 D CA -0.470 53.536 54.000 0.011 0.000 0.871 48 D CB 2.391 43.188 40.800 -0.004 0.000 1.671 48 D HN 0.588 nan 8.370 nan 0.000 0.507 49 L N 1.664 122.928 121.223 0.068 0.000 2.298 49 L HA 0.411 4.751 4.340 0.000 0.000 0.209 49 L C 0.718 177.676 176.870 0.147 0.000 1.084 49 L CA 0.715 55.643 54.840 0.147 0.000 0.816 49 L CB -0.283 41.836 42.059 0.100 0.000 0.967 49 L HN 0.165 nan 8.230 nan 0.000 0.460 50 D N 0.598 121.021 120.400 0.037 0.000 2.414 50 D HA 0.314 4.954 4.640 0.000 0.000 0.251 50 D C -0.015 176.220 176.300 -0.109 0.000 1.252 50 D CA 0.584 54.584 54.000 0.000 0.000 0.999 50 D CB 1.186 41.976 40.800 -0.017 0.000 1.093 50 D HN 0.435 nan 8.370 nan 0.000 0.515 51 T N -1.676 112.813 114.554 -0.109 0.000 2.949 51 T HA 0.575 4.925 4.350 0.000 0.000 0.287 51 T C 0.675 175.248 174.700 -0.212 0.000 1.034 51 T CA -0.869 61.115 62.100 -0.195 0.000 1.018 51 T CB 0.563 69.368 68.868 -0.105 0.000 1.135 51 T HN 0.273 nan 8.240 nan 0.000 0.532 52 I N 1.792 122.182 120.570 -0.300 0.000 2.588 52 I HA 0.231 4.401 4.170 0.000 0.000 0.283 52 I C 0.287 176.328 176.117 -0.127 0.000 1.119 52 I CA 0.078 61.203 61.300 -0.292 0.000 1.419 52 I CB 0.401 38.144 38.000 -0.430 0.000 1.394 52 I HN 0.653 nan 8.210 nan 0.000 0.562 53 D N 4.785 125.148 120.400 -0.062 0.000 2.481 53 D HA 0.115 4.755 4.640 0.000 0.000 0.244 53 D C 0.543 176.849 176.300 0.010 0.000 1.057 53 D CA -0.539 53.444 54.000 -0.028 0.000 0.848 53 D CB 2.641 43.423 40.800 -0.029 0.000 1.388 53 D HN 0.300 nan 8.370 nan 0.000 0.475 54 V N 3.500 123.420 119.914 0.010 0.000 2.453 54 V HA -0.217 3.903 4.120 0.000 0.000 0.252 54 V C 1.927 178.045 176.094 0.041 0.000 1.068 54 V CA 2.961 65.279 62.300 0.029 0.000 1.070 54 V CB -0.400 31.435 31.823 0.021 0.000 0.664 54 V HN 0.661 nan 8.190 nan 0.000 0.461 55 S N -0.387 115.331 115.700 0.029 0.000 2.660 55 S HA 0.012 4.482 4.470 0.000 0.000 0.223 55 S C 1.205 175.833 174.600 0.047 0.000 0.963 55 S CA 0.749 58.969 58.200 0.033 0.000 0.932 55 S CB -0.549 62.660 63.200 0.015 0.000 0.775 55 S HN 0.735 nan 8.310 nan 0.000 0.531 56 N N 1.205 119.948 118.700 0.072 0.000 2.282 56 N HA 0.280 5.020 4.740 0.000 0.000 0.185 56 N C 1.075 176.657 175.510 0.119 0.000 1.099 56 N CA 0.151 53.262 53.050 0.102 0.000 0.878 56 N CB -0.209 38.373 38.487 0.159 0.000 0.993 56 N HN 0.407 nan 8.380 nan 0.000 0.481 57 L N 1.548 122.840 121.223 0.115 0.000 2.642 57 L HA -0.050 4.290 4.340 0.000 0.000 0.236 57 L C 1.539 178.463 176.870 0.090 0.000 1.169 57 L CA 0.606 55.516 54.840 0.117 0.000 0.851 57 L CB -0.470 41.650 42.059 0.102 0.000 0.968 57 L HN 0.248 nan 8.230 nan 0.000 0.453 58 N N 0.827 119.571 118.700 0.073 0.000 2.325 58 N HA -0.074 4.666 4.740 0.000 0.000 0.182 58 N C 1.479 177.022 175.510 0.054 0.000 1.088 58 N CA 0.204 53.288 53.050 0.057 0.000 0.879 58 N CB 0.303 38.816 38.487 0.043 0.000 0.983 58 N HN 0.504 nan 8.380 nan 0.000 0.471 59 R N -0.966 119.572 120.500 0.064 0.000 2.676 59 R HA 0.191 4.531 4.340 0.000 0.000 0.241 59 R C -0.224 176.131 176.300 0.092 0.000 0.964 59 R CA -0.233 55.906 56.100 0.064 0.000 1.054 59 R CB -0.112 30.210 30.300 0.037 0.000 1.603 59 R HN -0.011 nan 8.270 nan 0.000 0.577 60 Q N 2.199 122.026 119.800 0.045 0.000 2.810 60 Q HA 0.174 4.514 4.340 0.000 0.000 0.236 60 Q C 0.048 175.951 176.000 -0.162 0.000 1.278 60 Q CA -0.449 55.279 55.803 -0.125 0.000 1.065 60 Q CB 0.339 28.969 28.738 -0.180 0.000 1.364 60 Q HN 0.397 nan 8.270 nan 0.000 0.570 61 F N -1.164 118.692 119.950 -0.156 0.000 2.373 61 F HA -0.144 4.384 4.527 0.000 0.000 0.300 61 F C 0.925 176.671 175.800 -0.089 0.000 1.080 61 F CA 0.680 58.627 58.000 -0.087 0.000 1.417 61 F CB -0.182 38.782 39.000 -0.061 0.000 1.070 61 F HN 0.272 nan 8.300 nan 0.000 0.546 62 L N -0.412 120.261 121.223 -0.917 0.000 2.552 62 L HA 0.092 4.432 4.340 0.000 0.000 0.227 62 L C -0.099 176.650 176.870 -0.202 0.000 1.146 62 L CA 0.218 54.652 54.840 -0.678 0.000 0.858 62 L CB -0.540 40.986 42.059 -0.889 0.000 0.969 62 L HN 0.116 nan 8.230 nan 0.000 0.451 63 F N -0.443 119.474 119.950 -0.054 0.000 2.426 63 F HA 0.399 4.926 4.527 0.000 0.000 0.348 63 F C 0.309 176.231 175.800 0.202 0.000 1.124 63 F CA -1.282 56.764 58.000 0.077 0.000 1.008 63 F CB 1.372 40.378 39.000 0.011 0.000 1.139 63 F HN -0.122 nan 8.300 nan 0.000 0.452 64 Q N 1.863 122.026 119.800 0.605 0.000 2.193 64 Q HA 0.209 4.549 4.340 0.000 0.000 0.246 64 Q C 1.154 177.201 176.000 0.080 0.000 0.959 64 Q CA -0.553 55.369 55.803 0.198 0.000 0.904 64 Q CB 1.395 30.124 28.738 -0.016 0.000 1.238 64 Q HN 0.539 nan 8.270 nan 0.000 0.469 65 K N 1.243 121.657 120.400 0.023 0.000 2.218 65 K HA -0.218 4.102 4.320 0.000 0.000 0.205 65 K C 1.067 177.636 176.600 -0.051 0.000 1.046 65 K CA 1.711 58.001 56.287 0.005 0.000 0.933 65 K CB 0.137 32.639 32.500 0.003 0.000 0.728 65 K HN 0.546 nan 8.250 nan 0.000 0.454 66 K N -1.237 119.067 120.400 -0.160 0.000 2.432 66 K HA -0.115 4.205 4.320 0.000 0.000 0.196 66 K C 0.779 177.272 176.600 -0.178 0.000 1.038 66 K CA 1.322 57.492 56.287 -0.195 0.000 0.986 66 K CB -0.145 32.198 32.500 -0.262 0.000 0.782 66 K HN 0.396 nan 8.250 nan 0.000 0.485 67 H N 0.555 119.618 119.070 -0.013 0.000 2.539 67 H HA 0.148 4.704 4.556 0.000 0.000 0.267 67 H C -0.173 175.094 175.328 -0.102 0.000 0.982 67 H CA -0.559 55.453 56.048 -0.059 0.000 1.146 67 H CB 0.485 30.211 29.762 -0.061 0.000 1.382 67 H HN -0.112 nan 8.280 nan 0.000 0.577 68 V N 1.425 121.354 119.914 0.026 0.000 2.584 68 V HA -0.019 4.101 4.120 0.000 0.000 0.303 68 V C 1.479 177.549 176.094 -0.039 0.000 1.035 68 V CA 1.643 63.930 62.300 -0.021 0.000 1.172 68 V CB 0.141 31.957 31.823 -0.012 0.000 0.896 68 V HN 0.867 nan 8.190 nan 0.000 0.486 69 G N 4.383 113.140 108.800 -0.071 0.000 2.313 69 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 69 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 69 G C 0.449 175.300 174.900 -0.082 0.000 1.023 69 G CA 0.024 45.087 45.100 -0.063 0.000 0.626 69 G HN 0.610 nan 8.290 nan 0.000 0.503 70 R N 0.824 121.261 120.500 -0.105 0.000 2.840 70 R HA 0.506 4.846 4.340 0.000 0.000 0.282 70 R C 0.713 176.859 176.300 -0.257 0.000 1.133 70 R CA 0.448 56.466 56.100 -0.137 0.000 1.208 70 R CB 0.139 30.371 30.300 -0.113 0.000 1.160 70 R HN 0.303 nan 8.270 nan 0.000 0.576 71 S N 0.166 115.698 115.700 -0.281 0.000 2.481 71 S HA 0.038 4.508 4.470 0.000 0.000 0.276 71 S C 0.943 175.254 174.600 -0.481 0.000 1.247 71 S CA -0.300 57.615 58.200 -0.475 0.000 1.053 71 S CB 0.568 63.536 63.200 -0.387 0.000 0.925 71 S HN 0.446 nan 8.310 nan 0.000 0.491 72 K N 3.908 123.996 120.400 -0.519 0.000 1.991 72 K HA -0.148 4.172 4.320 0.000 0.000 0.212 72 K C 2.388 178.906 176.600 -0.138 0.000 1.049 72 K CA 1.565 57.577 56.287 -0.457 0.000 0.932 72 K CB -0.533 31.852 32.500 -0.192 0.000 0.717 72 K HN 0.781 nan 8.250 nan 0.000 0.441 73 A N 1.593 124.331 122.820 -0.136 0.000 1.892 73 A HA -0.258 4.062 4.320 0.000 0.000 0.218 73 A C 2.173 179.726 177.584 -0.053 0.000 1.188 73 A CA 1.625 53.636 52.037 -0.044 0.000 0.631 73 A CB -0.480 18.512 19.000 -0.013 0.000 0.822 73 A HN 0.267 nan 8.150 nan 0.000 0.447 74 Q N -0.419 119.315 119.800 -0.110 0.000 1.965 74 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 74 Q C 2.420 178.361 176.000 -0.099 0.000 0.981 74 Q CA 1.680 57.428 55.803 -0.091 0.000 0.834 74 Q CB -1.176 27.506 28.738 -0.094 0.000 0.900 74 Q HN 0.452 nan 8.270 nan 0.000 0.426 75 V N 1.782 121.601 119.914 -0.158 0.000 2.324 75 V HA -0.311 3.809 4.120 0.000 0.000 0.250 75 V C 2.454 178.519 176.094 -0.049 0.000 1.060 75 V CA 1.877 64.059 62.300 -0.196 0.000 1.042 75 V CB -1.307 30.274 31.823 -0.402 0.000 0.650 75 V HN 0.372 nan 8.190 nan 0.000 0.450 76 A N -0.172 122.718 122.820 0.117 0.000 1.892 76 A HA -0.333 3.987 4.320 0.000 0.000 0.218 76 A C 2.379 179.928 177.584 -0.058 0.000 1.188 76 A CA 2.490 54.574 52.037 0.078 0.000 0.631 76 A CB -0.573 18.482 19.000 0.091 0.000 0.822 76 A HN 0.551 nan 8.150 nan 0.000 0.447 77 K N -0.284 120.083 120.400 -0.054 0.000 2.057 77 K HA -0.197 4.123 4.320 0.000 0.000 0.207 77 K C 1.949 178.490 176.600 -0.099 0.000 1.049 77 K CA 1.652 57.894 56.287 -0.076 0.000 0.931 77 K CB -0.212 32.254 32.500 -0.057 0.000 0.714 77 K HN 0.671 nan 8.250 nan 0.000 0.440 78 E N 0.264 120.410 120.200 -0.089 0.000 2.023 78 E HA -0.168 4.182 4.350 0.000 0.000 0.196 78 E C 2.144 178.684 176.600 -0.100 0.000 1.003 78 E CA 1.759 58.110 56.400 -0.083 0.000 0.809 78 E CB -0.121 29.538 29.700 -0.068 0.000 0.755 78 E HN 0.283 nan 8.360 nan 0.000 0.449 79 S N 1.013 116.655 115.700 -0.097 0.000 2.359 79 S HA -0.175 4.296 4.470 0.000 0.000 0.222 79 S C 2.319 176.779 174.600 -0.233 0.000 1.038 79 S CA 1.393 59.546 58.200 -0.079 0.000 1.051 79 S CB -0.552 62.616 63.200 -0.053 0.000 0.944 79 S HN 0.055 nan 8.310 nan 0.000 0.433 80 V N 1.476 121.202 119.914 -0.314 0.000 2.469 80 V HA -0.124 3.996 4.120 0.000 0.000 0.251 80 V C 2.067 177.699 176.094 -0.770 0.000 1.064 80 V CA 1.312 63.235 62.300 -0.629 0.000 1.066 80 V CB -0.631 31.018 31.823 -0.290 0.000 0.667 80 V HN 0.308 nan 8.190 nan 0.000 0.461 81 L N -0.314 120.681 121.223 -0.380 0.000 2.610 81 L HA 0.012 4.353 4.340 0.000 0.000 0.232 81 L C 2.279 179.019 176.870 -0.217 0.000 1.149 81 L CA 1.319 56.014 54.840 -0.242 0.000 0.872 81 L CB -0.563 41.416 42.059 -0.133 0.000 0.992 81 L HN 0.340 nan 8.230 nan 0.000 0.447 82 Q N -0.487 119.145 119.800 -0.279 0.000 2.049 82 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 82 Q C 1.348 177.341 176.000 -0.013 0.000 0.971 82 Q CA 1.361 57.107 55.803 -0.095 0.000 0.833 82 Q CB -0.249 28.497 28.738 0.013 0.000 0.896 82 Q HN 0.677 nan 8.270 nan 0.000 0.434 83 F N -3.057 116.959 119.950 0.110 0.000 2.798 83 F HA 0.384 4.911 4.527 0.000 0.000 0.291 83 F C -0.402 175.564 175.800 0.277 0.000 1.174 83 F CA -0.717 57.371 58.000 0.146 0.000 1.392 83 F CB -0.146 38.928 39.000 0.123 0.000 0.966 83 F HN -0.105 nan 8.300 nan 0.000 0.509 84 Y N 0.089 120.342 120.300 -0.079 0.000 3.227 84 Y HA 0.224 4.774 4.550 -0.000 0.000 0.207 84 Y C -2.523 173.323 175.900 -0.089 0.000 0.742 84 Y CA -2.159 55.920 58.100 -0.036 0.000 1.128 84 Y CB 0.027 38.484 38.460 -0.005 0.000 1.145 84 Y HN -0.088 nan 8.280 nan 0.000 0.539 85 P HA -0.074 nan 4.420 nan 0.000 0.234 85 P C 0.829 178.055 177.300 -0.123 0.000 1.162 85 P CA 1.508 64.553 63.100 -0.091 0.000 0.759 85 P CB 0.263 31.920 31.700 -0.071 0.000 0.813 86 K N -1.000 119.271 120.400 -0.215 0.000 2.242 86 K HA 0.200 4.520 4.320 0.000 0.000 0.200 86 K C 1.131 177.654 176.600 -0.128 0.000 1.050 86 K CA -0.023 56.135 56.287 -0.214 0.000 0.981 86 K CB -0.119 32.169 32.500 -0.354 0.000 0.795 86 K HN 0.055 nan 8.250 nan 0.000 0.477 87 A N 2.469 125.274 122.820 -0.026 0.000 2.492 87 A HA 0.024 4.344 4.320 0.000 0.000 0.236 87 A C -0.351 177.205 177.584 -0.047 0.000 1.078 87 A CA 0.068 52.134 52.037 0.047 0.000 0.773 87 A CB 0.058 19.172 19.000 0.190 0.000 1.023 87 A HN 0.270 nan 8.150 nan 0.000 0.504 88 N N 1.104 119.748 118.700 -0.094 0.000 2.800 88 N HA 0.401 5.141 4.740 0.000 0.000 0.240 88 N C -1.365 174.136 175.510 -0.016 0.000 1.096 88 N CA -0.174 52.828 53.050 -0.080 0.000 0.877 88 N CB 0.769 39.169 38.487 -0.145 0.000 1.138 88 N HN 0.405 nan 8.380 nan 0.000 0.509 89 I N 0.855 121.420 120.570 -0.008 0.000 2.440 89 I HA 0.273 4.443 4.170 0.000 0.000 0.294 89 I C 0.229 176.353 176.117 0.012 0.000 0.995 89 I CA -0.817 60.490 61.300 0.012 0.000 1.306 89 I CB 1.536 39.528 38.000 -0.013 0.000 1.407 89 I HN 0.072 nan 8.210 nan 0.000 0.501 90 V N 5.260 125.202 119.914 0.047 0.000 2.409 90 V HA 0.796 4.916 4.120 0.000 0.000 0.291 90 V C -0.065 176.005 176.094 -0.040 0.000 1.020 90 V CA -0.735 61.558 62.300 -0.011 0.000 0.848 90 V CB 1.349 33.236 31.823 0.106 0.000 0.990 90 V HN 0.838 nan 8.190 nan 0.000 0.430 91 A N 4.780 127.495 122.820 -0.175 0.000 2.331 91 A HA 0.869 5.190 4.320 0.000 0.000 0.320 91 A C -1.474 175.995 177.584 -0.192 0.000 1.138 91 A CA -0.416 51.572 52.037 -0.082 0.000 0.790 91 A CB 0.741 19.715 19.000 -0.045 0.000 1.206 91 A HN 0.725 nan 8.150 nan 0.000 0.470 92 Y N 1.724 122.044 120.300 0.034 0.000 2.345 92 Y HA 0.311 4.861 4.550 0.000 0.000 0.331 92 Y C 0.343 176.302 175.900 0.098 0.000 0.959 92 Y CA -0.766 57.375 58.100 0.068 0.000 1.204 92 Y CB 1.123 39.591 38.460 0.014 0.000 1.135 92 Y HN 0.776 nan 8.280 nan 0.000 0.477 93 H N 3.401 122.543 119.070 0.120 0.000 2.923 93 H HA 0.357 4.913 4.556 0.000 0.000 0.251 93 H C -1.114 174.271 175.328 0.095 0.000 1.741 93 H CA -0.051 56.037 56.048 0.067 0.000 1.387 93 H CB -0.333 29.441 29.762 0.020 0.000 1.740 93 H HN 0.861 nan 8.280 nan 0.000 0.544 94 D N 0.188 120.771 120.400 0.304 0.000 2.851 94 D HA 0.204 4.844 4.640 0.000 0.000 0.339 94 D C -1.207 175.185 176.300 0.154 0.000 1.347 94 D CA -0.520 53.607 54.000 0.211 0.000 0.888 94 D CB 1.435 42.413 40.800 0.297 0.000 1.431 94 D HN 0.265 nan 8.370 nan 0.000 0.509 95 S N 0.093 115.884 115.700 0.151 0.000 2.454 95 S HA 0.378 4.848 4.470 0.000 0.000 0.306 95 S C 1.116 175.793 174.600 0.129 0.000 1.100 95 S CA -0.669 57.591 58.200 0.100 0.000 1.087 95 S CB 0.525 63.772 63.200 0.078 0.000 1.019 95 S HN 0.416 nan 8.310 nan 0.000 0.480 96 I N 3.739 124.338 120.570 0.048 0.000 3.164 96 I HA -0.004 4.166 4.170 0.000 0.000 0.278 96 I C 1.581 177.877 176.117 0.299 0.000 1.320 96 I CA 1.098 62.471 61.300 0.121 0.000 1.422 96 I CB -0.798 37.275 38.000 0.120 0.000 1.066 96 I HN 0.621 nan 8.210 nan 0.000 0.503 97 M N 0.218 119.895 119.600 0.127 0.000 2.495 97 M HA 0.112 4.592 4.480 0.000 0.000 0.237 97 M C 0.660 176.950 176.300 -0.018 0.000 1.131 97 M CA 0.049 55.286 55.300 -0.105 0.000 1.032 97 M CB -0.460 32.037 32.600 -0.171 0.000 1.513 97 M HN 0.304 nan 8.290 nan 0.000 0.488 98 N N 2.404 121.179 118.700 0.124 0.000 2.475 98 N HA 0.061 4.801 4.740 0.000 0.000 0.267 98 N C -2.091 173.434 175.510 0.025 0.000 1.169 98 N CA -1.271 51.812 53.050 0.055 0.000 0.947 98 N CB 1.467 39.988 38.487 0.056 0.000 1.061 98 N HN -0.131 nan 8.380 nan 0.000 0.466 99 P HA -0.106 nan 4.420 nan 0.000 0.218 99 P C 0.472 177.716 177.300 -0.093 0.000 1.146 99 P CA 0.938 64.040 63.100 0.002 0.000 0.813 99 P CB 0.296 31.996 31.700 0.000 0.000 0.778 100 D N -1.565 118.659 120.400 -0.293 0.000 2.239 100 D HA -0.173 4.467 4.640 0.000 0.000 0.202 100 D C 0.306 176.253 176.300 -0.590 0.000 0.993 100 D CA 1.197 54.906 54.000 -0.485 0.000 0.874 100 D CB -0.448 39.920 40.800 -0.721 0.000 0.922 100 D HN 0.379 nan 8.370 nan 0.000 0.464 101 Y N 1.198 121.422 120.300 -0.126 0.000 2.817 101 Y HA 0.152 4.702 4.550 0.000 0.000 0.339 101 Y C 0.838 176.917 175.900 0.298 0.000 1.281 101 Y CA -1.124 56.862 58.100 -0.190 0.000 1.564 101 Y CB -0.600 37.648 38.460 -0.353 0.000 1.628 101 Y HN -0.056 nan 8.280 nan 0.000 0.489 102 N N -2.345 116.564 118.700 0.348 0.000 2.418 102 N HA 0.175 4.916 4.740 0.000 0.000 0.283 102 N C 0.849 176.622 175.510 0.438 0.000 1.267 102 N CA -0.644 52.603 53.050 0.327 0.000 0.975 102 N CB 0.658 39.261 38.487 0.193 0.000 1.167 102 N HN 0.031 nan 8.380 nan 0.000 0.581 103 V N -0.521 119.543 119.914 0.250 0.000 2.439 103 V HA -0.283 3.837 4.120 0.000 0.000 0.253 103 V C 2.328 178.573 176.094 0.252 0.000 1.074 103 V CA 2.317 64.741 62.300 0.206 0.000 1.076 103 V CB -1.273 30.612 31.823 0.104 0.000 0.664 103 V HN 0.864 nan 8.190 nan 0.000 0.461 104 E N -0.656 119.682 120.200 0.231 0.000 2.274 104 E HA -0.201 4.149 4.350 0.000 0.000 0.194 104 E C 1.991 178.729 176.600 0.231 0.000 0.996 104 E CA 0.840 57.347 56.400 0.177 0.000 0.840 104 E CB -0.099 29.684 29.700 0.138 0.000 0.772 104 E HN 0.593 nan 8.360 nan 0.000 0.491 105 F N 0.400 120.475 119.950 0.208 0.000 2.074 105 F HA -0.091 4.436 4.527 0.000 0.000 0.293 105 F C 1.546 177.474 175.800 0.214 0.000 1.116 105 F CA 1.300 59.423 58.000 0.205 0.000 1.212 105 F CB -0.546 38.642 39.000 0.313 0.000 0.998 105 F HN -0.009 nan 8.300 nan 0.000 0.471 106 F N 0.952 121.004 119.950 0.170 0.000 2.250 106 F HA -0.115 4.412 4.527 0.000 0.000 0.301 106 F C 2.463 178.296 175.800 0.055 0.000 1.077 106 F CA 1.370 59.458 58.000 0.148 0.000 1.348 106 F CB -0.824 38.262 39.000 0.143 0.000 1.040 106 F HN -0.088 nan 8.300 nan 0.000 0.509 107 R N -0.052 120.532 120.500 0.140 0.000 2.237 107 R HA -0.144 4.196 4.340 0.000 0.000 0.219 107 R C 1.958 178.173 176.300 -0.142 0.000 1.080 107 R CA 0.751 56.868 56.100 0.027 0.000 0.995 107 R CB -0.334 29.987 30.300 0.035 0.000 0.875 107 R HN 0.451 nan 8.270 nan 0.000 0.462 108 Q N -0.546 119.008 119.800 -0.410 0.000 2.224 108 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 108 Q C -0.178 175.360 176.000 -0.770 0.000 0.970 108 Q CA 0.831 56.216 55.803 -0.695 0.000 0.865 108 Q CB 0.139 28.209 28.738 -1.114 0.000 0.922 108 Q HN 0.161 nan 8.270 nan 0.000 0.445 109 F N -0.585 119.256 119.950 -0.181 0.000 2.408 109 F HA 0.227 4.754 4.527 0.000 0.000 0.325 109 F C 1.294 177.054 175.800 -0.066 0.000 1.082 109 F CA -0.969 56.948 58.000 -0.138 0.000 1.032 109 F CB 0.578 39.456 39.000 -0.204 0.000 1.259 109 F HN -0.156 nan 8.300 nan 0.000 0.503 110 I N -1.002 119.667 120.570 0.165 0.000 4.057 110 I HA 0.447 4.617 4.170 0.000 0.000 0.334 110 I C -0.739 175.437 176.117 0.098 0.000 1.308 110 I CA 0.197 61.558 61.300 0.102 0.000 1.125 110 I CB 0.997 39.050 38.000 0.088 0.000 1.034 110 I HN 0.346 nan 8.210 nan 0.000 0.401 111 L N 1.127 122.410 121.223 0.099 0.000 2.592 111 L HA 0.600 4.940 4.340 0.000 0.000 0.258 111 L C -1.614 175.222 176.870 -0.057 0.000 0.926 111 L CA -0.456 54.401 54.840 0.028 0.000 0.885 111 L CB 2.242 44.312 42.059 0.019 0.000 1.380 111 L HN -0.139 nan 8.230 nan 0.000 0.415 112 V N 5.266 125.134 119.914 -0.077 0.000 2.487 112 V HA 0.633 4.753 4.120 0.000 0.000 0.298 112 V C -0.399 175.620 176.094 -0.126 0.000 1.028 112 V CA -0.359 61.847 62.300 -0.158 0.000 0.860 112 V CB 1.837 33.614 31.823 -0.075 0.000 0.991 112 V HN 0.788 nan 8.190 nan 0.000 0.427 113 M N 4.224 123.725 119.600 -0.165 0.000 2.190 113 M HA 0.498 4.978 4.480 0.000 0.000 0.312 113 M C -0.510 175.715 176.300 -0.126 0.000 0.990 113 M CA -0.462 54.759 55.300 -0.132 0.000 0.927 113 M CB 1.620 34.132 32.600 -0.147 0.000 1.571 113 M HN 0.504 nan 8.290 nan 0.000 0.427 114 N N 1.699 120.338 118.700 -0.102 0.000 2.467 114 N HA 0.669 5.409 4.740 0.000 0.000 0.262 114 N C -0.311 175.147 175.510 -0.086 0.000 1.234 114 N CA -0.062 52.929 53.050 -0.098 0.000 0.952 114 N CB 1.159 39.579 38.487 -0.112 0.000 1.158 114 N HN 0.808 nan 8.380 nan 0.000 0.463 115 A N 1.049 123.824 122.820 -0.076 0.000 3.241 115 A HA 0.283 4.603 4.320 0.000 0.000 0.198 115 A C -0.606 176.951 177.584 -0.045 0.000 1.003 115 A CA -0.381 51.622 52.037 -0.058 0.000 1.134 115 A CB -0.653 18.311 19.000 -0.059 0.000 1.289 115 A HN 0.443 nan 8.150 nan 0.000 0.623 116 L N -0.217 120.975 121.223 -0.050 0.000 2.472 116 L HA 0.587 4.927 4.340 0.000 0.000 0.256 116 L C 0.932 177.790 176.870 -0.020 0.000 1.111 116 L CA -0.520 54.298 54.840 -0.035 0.000 0.800 116 L CB 0.816 42.846 42.059 -0.048 0.000 1.286 116 L HN 0.448 nan 8.230 nan 0.000 0.479 117 D N -2.088 118.309 120.400 -0.005 0.000 2.538 117 D HA 0.040 4.680 4.640 0.000 0.000 0.241 117 D C -0.222 176.092 176.300 0.023 0.000 1.297 117 D CA -0.241 53.765 54.000 0.011 0.000 0.804 117 D CB -0.099 40.709 40.800 0.012 0.000 1.122 117 D HN 0.503 nan 8.370 nan 0.000 0.519 118 N N 1.023 119.732 118.700 0.017 0.000 2.354 118 N HA 0.158 4.899 4.740 0.000 0.000 0.287 118 N C 1.155 176.682 175.510 0.029 0.000 1.016 118 N CA -0.580 52.488 53.050 0.031 0.000 0.871 118 N CB 1.843 40.347 38.487 0.029 0.000 1.299 118 N HN -0.040 nan 8.380 nan 0.000 0.482 119 R N 3.282 123.821 120.500 0.064 0.000 2.075 119 R HA -0.050 4.290 4.340 0.000 0.000 0.232 119 R C 1.793 178.139 176.300 0.077 0.000 1.126 119 R CA 1.444 57.600 56.100 0.093 0.000 0.963 119 R CB -0.590 29.805 30.300 0.158 0.000 0.858 119 R HN 0.494 nan 8.270 nan 0.000 0.435 120 A N 2.045 124.911 122.820 0.077 0.000 1.869 120 A HA -0.220 4.100 4.320 0.000 0.000 0.218 120 A C 2.644 180.269 177.584 0.067 0.000 1.203 120 A CA 2.380 54.463 52.037 0.076 0.000 0.638 120 A CB -1.194 17.842 19.000 0.059 0.000 0.831 120 A HN 0.585 nan 8.150 nan 0.000 0.450 121 A N -0.872 121.975 122.820 0.045 0.000 1.972 121 A HA -0.163 4.157 4.320 0.000 0.000 0.219 121 A C 2.240 179.837 177.584 0.022 0.000 1.169 121 A CA 1.587 53.659 52.037 0.058 0.000 0.635 121 A CB -0.467 18.554 19.000 0.035 0.000 0.810 121 A HN 0.592 nan 8.150 nan 0.000 0.446 122 R N -0.120 120.337 120.500 -0.073 0.000 2.070 122 R HA -0.108 4.232 4.340 0.000 0.000 0.233 122 R C 1.904 178.102 176.300 -0.170 0.000 1.137 122 R CA 1.453 57.401 56.100 -0.253 0.000 0.945 122 R CB -0.479 29.473 30.300 -0.579 0.000 0.845 122 R HN 0.578 nan 8.270 nan 0.000 0.430 123 N N 0.238 118.925 118.700 -0.021 0.000 2.137 123 N HA -0.222 4.518 4.740 0.000 0.000 0.190 123 N C 1.721 177.245 175.510 0.022 0.000 1.017 123 N CA 1.500 54.585 53.050 0.058 0.000 0.859 123 N CB -0.387 38.178 38.487 0.130 0.000 1.002 123 N HN 0.358 nan 8.380 nan 0.000 0.428 124 H N 1.384 120.425 119.070 -0.049 0.000 2.261 124 H HA 0.034 4.590 4.556 0.000 0.000 0.301 124 H C 2.102 177.363 175.328 -0.112 0.000 1.067 124 H CA 1.519 57.532 56.048 -0.059 0.000 1.297 124 H CB -0.480 29.275 29.762 -0.011 0.000 1.377 124 H HN -0.142 nan 8.280 nan 0.000 0.492 125 V N 1.318 121.151 119.914 -0.135 0.000 2.380 125 V HA -0.325 3.795 4.120 0.000 0.000 0.251 125 V C 2.364 178.317 176.094 -0.234 0.000 1.063 125 V CA 2.148 64.331 62.300 -0.195 0.000 1.055 125 V CB -0.941 30.877 31.823 -0.009 0.000 0.657 125 V HN 0.572 nan 8.190 nan 0.000 0.455 126 N N 0.640 119.233 118.700 -0.178 0.000 2.043 126 N HA -0.220 4.520 4.740 0.000 0.000 0.193 126 N C 1.955 177.341 175.510 -0.206 0.000 1.037 126 N CA 1.953 54.917 53.050 -0.143 0.000 0.851 126 N CB -0.235 38.213 38.487 -0.065 0.000 1.027 126 N HN 0.452 nan 8.380 nan 0.000 0.422 127 R N -0.834 119.508 120.500 -0.263 0.000 2.081 127 R HA -0.029 4.311 4.340 0.000 0.000 0.235 127 R C 2.147 178.237 176.300 -0.350 0.000 1.131 127 R CA 1.437 57.355 56.100 -0.303 0.000 0.960 127 R CB -0.245 29.871 30.300 -0.307 0.000 0.856 127 R HN 0.338 nan 8.270 nan 0.000 0.436 128 M N 0.162 119.434 119.600 -0.548 0.000 2.117 128 M HA -0.166 4.314 4.480 0.000 0.000 0.262 128 M C 2.425 178.376 176.300 -0.581 0.000 1.065 128 M CA 1.398 56.230 55.300 -0.780 0.000 1.114 128 M CB -1.095 30.552 32.600 -1.589 0.000 1.361 128 M HN 0.241 nan 8.290 nan 0.000 0.408 129 C N 0.022 119.082 119.300 -0.399 0.000 2.435 129 C HA -0.061 4.400 4.460 0.000 0.000 0.279 129 C C 2.944 177.872 174.990 -0.103 0.000 1.321 129 C CA 0.270 59.210 59.018 -0.131 0.000 1.752 129 C CB -1.253 26.468 27.740 -0.031 0.000 1.959 129 C HN 0.498 nan 8.230 nan 0.000 0.500 130 L N 0.887 122.025 121.223 -0.142 0.000 2.046 130 L HA -0.161 4.179 4.340 0.000 0.000 0.208 130 L C 2.822 179.640 176.870 -0.086 0.000 1.077 130 L CA 1.582 56.359 54.840 -0.106 0.000 0.747 130 L CB -0.528 41.450 42.059 -0.135 0.000 0.896 130 L HN 0.369 nan 8.230 nan 0.000 0.432 131 A N -0.336 122.415 122.820 -0.116 0.000 1.841 131 A HA -0.113 4.207 4.320 0.000 0.000 0.214 131 A C 2.304 179.870 177.584 -0.030 0.000 1.195 131 A CA 1.458 53.454 52.037 -0.069 0.000 0.611 131 A CB -0.783 18.167 19.000 -0.083 0.000 0.835 131 A HN 0.395 nan 8.150 nan 0.000 0.443 132 A N -1.065 121.738 122.820 -0.029 0.000 2.239 132 A HA 0.192 4.513 4.320 0.000 0.000 0.209 132 A C 0.805 178.412 177.584 0.039 0.000 1.171 132 A CA 1.235 53.296 52.037 0.040 0.000 0.768 132 A CB -0.627 18.450 19.000 0.129 0.000 0.790 132 A HN 0.712 nan 8.150 nan 0.000 0.478 133 D N -1.232 119.175 120.400 0.011 0.000 2.737 133 D HA -0.128 4.512 4.640 0.000 0.000 0.238 133 D C -0.776 175.544 176.300 0.033 0.000 1.157 133 D CA 0.928 54.936 54.000 0.013 0.000 0.694 133 D CB -1.519 39.288 40.800 0.012 0.000 1.021 133 D HN 0.207 nan 8.370 nan 0.000 0.420 134 V N 2.341 122.284 119.914 0.048 0.000 2.588 134 V HA 0.560 4.680 4.120 0.000 0.000 0.304 134 V C -1.801 174.323 176.094 0.049 0.000 1.042 134 V CA -1.416 60.925 62.300 0.069 0.000 0.877 134 V CB 2.187 34.089 31.823 0.131 0.000 0.996 134 V HN 0.179 nan 8.190 nan 0.000 0.425 135 P HA 0.097 nan 4.420 nan 0.000 0.264 135 P C -0.969 176.341 177.300 0.016 0.000 1.193 135 P CA -0.006 63.108 63.100 0.024 0.000 0.763 135 P CB 1.154 32.870 31.700 0.026 0.000 0.810 136 L N 5.109 126.335 121.223 0.005 0.000 2.341 136 L HA 0.503 4.843 4.340 0.000 0.000 0.278 136 L C -0.556 176.304 176.870 -0.016 0.000 1.005 136 L CA -0.784 54.051 54.840 -0.008 0.000 0.818 136 L CB 1.275 43.327 42.059 -0.010 0.000 1.259 136 L HN 0.259 nan 8.230 nan 0.000 0.418 137 I N 4.145 124.694 120.570 -0.035 0.000 2.354 137 I HA 0.340 4.510 4.170 0.000 0.000 0.286 137 I C -0.582 175.508 176.117 -0.046 0.000 1.007 137 I CA -0.619 60.659 61.300 -0.037 0.000 1.167 137 I CB 1.521 39.492 38.000 -0.048 0.000 1.320 137 I HN 0.578 nan 8.210 nan 0.000 0.458 138 E N 6.112 126.296 120.200 -0.027 0.000 2.156 138 E HA 0.533 4.883 4.350 0.000 0.000 0.279 138 E C -0.881 175.706 176.600 -0.022 0.000 0.965 138 E CA -0.369 56.014 56.400 -0.030 0.000 0.789 138 E CB 1.221 30.939 29.700 0.030 0.000 1.098 138 E HN 0.602 nan 8.360 nan 0.000 0.397 139 S N 2.004 117.683 115.700 -0.035 0.000 2.618 139 S HA 0.976 5.446 4.470 0.000 0.000 0.277 139 S C -0.203 174.390 174.600 -0.012 0.000 1.138 139 S CA -0.528 57.654 58.200 -0.029 0.000 0.844 139 S CB 1.694 64.870 63.200 -0.041 0.000 1.127 139 S HN 0.687 nan 8.310 nan 0.000 0.474 140 G N 0.198 108.999 108.800 0.001 0.000 2.703 140 G HA2 0.673 4.633 3.960 0.000 0.000 0.294 140 G HA3 0.673 4.633 3.960 0.000 0.000 0.294 140 G C -0.969 173.947 174.900 0.025 0.000 1.451 140 G CA -0.122 44.990 45.100 0.019 0.000 0.869 140 G HN 1.389 nan 8.290 nan 0.000 0.516 141 T N -2.142 112.428 114.554 0.025 0.000 2.903 141 T HA 0.894 5.244 4.350 0.000 0.000 0.299 141 T C -0.609 174.107 174.700 0.026 0.000 1.093 141 T CA -0.314 61.803 62.100 0.029 0.000 1.002 141 T CB 2.136 71.013 68.868 0.016 0.000 1.127 141 T HN 2.170 nan 8.240 nan 0.000 0.488 142 A N 1.030 123.867 122.820 0.028 0.000 2.466 142 A HA 0.830 5.150 4.320 0.000 0.000 0.284 142 A C 0.789 178.369 177.584 -0.007 0.000 1.049 142 A CA 0.173 52.219 52.037 0.014 0.000 0.760 142 A CB 0.601 19.622 19.000 0.035 0.000 1.274 142 A HN 2.412 nan 8.150 nan 0.000 0.412 143 G N 1.541 110.297 108.800 -0.073 0.000 2.596 143 G HA2 -0.381 3.579 3.960 0.000 0.000 0.304 143 G HA3 -0.381 3.579 3.960 0.000 0.000 0.304 143 G C 0.717 175.479 174.900 -0.230 0.000 1.189 143 G CA 1.392 46.373 45.100 -0.200 0.000 0.986 143 G HN 1.251 nan 8.290 nan 0.000 0.548 144 Y N 0.861 121.181 120.300 0.034 0.000 2.503 144 Y HA 0.461 5.011 4.550 0.000 0.000 0.278 144 Y C 1.898 177.821 175.900 0.038 0.000 1.111 144 Y CA 0.095 58.214 58.100 0.031 0.000 1.270 144 Y CB 0.091 38.568 38.460 0.028 0.000 1.063 144 Y HN 0.272 nan 8.280 nan 0.000 0.548 145 L N -0.551 120.780 121.223 0.179 0.000 2.454 145 L HA 0.729 5.069 4.340 0.000 0.000 0.256 145 L C 0.454 177.389 176.870 0.107 0.000 1.136 145 L CA -0.437 54.489 54.840 0.142 0.000 0.804 145 L CB 0.994 43.134 42.059 0.135 0.000 1.181 145 L HN 0.154 nan 8.230 nan 0.000 0.469 146 G N 0.556 109.426 108.800 0.118 0.000 2.340 146 G HA2 0.453 4.413 3.960 0.000 0.000 0.298 146 G HA3 0.453 4.413 3.960 0.000 0.000 0.298 146 G C -2.196 172.746 174.900 0.069 0.000 1.498 146 G CA -0.497 44.654 45.100 0.084 0.000 0.847 146 G HN 0.539 nan 8.290 nan 0.000 0.594 147 Q N -0.915 118.878 119.800 -0.011 0.000 2.626 147 Q HA 0.828 5.168 4.340 0.000 0.000 0.300 147 Q C -1.748 174.161 176.000 -0.151 0.000 0.988 147 Q CA -1.038 54.668 55.803 -0.163 0.000 0.761 147 Q CB 1.968 30.437 28.738 -0.448 0.000 1.494 147 Q HN 1.150 nan 8.270 nan 0.000 0.439 148 V N 0.025 119.812 119.914 -0.211 0.000 2.971 148 V HA 0.831 4.951 4.120 0.000 0.000 0.309 148 V C -0.686 175.316 176.094 -0.153 0.000 1.130 148 V CA -0.209 62.011 62.300 -0.133 0.000 0.964 148 V CB 1.996 33.768 31.823 -0.085 0.000 1.029 148 V HN 1.019 nan 8.190 nan 0.000 0.427 149 T N 1.346 115.848 114.554 -0.087 0.000 2.739 149 T HA 0.606 4.956 4.350 0.000 0.000 0.303 149 T C -1.274 173.411 174.700 -0.024 0.000 1.389 149 T CA -0.169 61.894 62.100 -0.062 0.000 1.001 149 T CB 2.201 71.040 68.868 -0.048 0.000 1.436 149 T HN 0.746 nan 8.240 nan 0.000 0.500 150 T N 2.245 116.793 114.554 -0.010 0.000 2.841 150 T HA 0.709 5.059 4.350 0.000 0.000 0.283 150 T C -0.759 173.948 174.700 0.011 0.000 1.000 150 T CA -0.480 61.619 62.100 -0.000 0.000 0.977 150 T CB 0.773 69.641 68.868 0.000 0.000 0.979 150 T HN 0.486 nan 8.240 nan 0.000 0.446 151 I N 2.757 123.333 120.570 0.011 0.000 2.436 151 I HA 0.559 4.729 4.170 0.000 0.000 0.289 151 I C -0.530 175.590 176.117 0.005 0.000 1.010 151 I CA -0.951 60.357 61.300 0.013 0.000 1.098 151 I CB 1.936 39.949 38.000 0.022 0.000 1.266 151 I HN 0.297 nan 8.210 nan 0.000 0.434 152 K N 6.562 126.964 120.400 0.002 0.000 2.578 152 K HA 0.284 4.604 4.320 0.000 0.000 0.250 152 K C -0.654 175.942 176.600 -0.006 0.000 0.955 152 K CA -0.742 55.546 56.287 0.001 0.000 0.825 152 K CB 1.396 33.900 32.500 0.007 0.000 1.151 152 K HN 0.412 nan 8.250 nan 0.000 0.432 153 K N 2.400 122.793 120.400 -0.011 0.000 2.550 153 K HA 0.047 4.367 4.320 0.000 0.000 0.280 153 K C 0.716 177.309 176.600 -0.012 0.000 0.987 153 K CA 1.887 58.164 56.287 -0.018 0.000 1.048 153 K CB -0.035 32.453 32.500 -0.020 0.000 0.879 153 K HN 0.827 nan 8.250 nan 0.000 0.491 154 G N 2.012 110.802 108.800 -0.016 0.000 2.322 154 G HA2 -0.318 3.643 3.960 0.000 0.000 0.264 154 G HA3 -0.318 3.643 3.960 0.000 0.000 0.264 154 G C 0.658 175.555 174.900 -0.006 0.000 0.992 154 G CA 0.646 45.740 45.100 -0.010 0.000 0.624 154 G HN 0.463 nan 8.290 nan 0.000 0.543 155 V N 0.718 120.630 119.914 -0.004 0.000 2.490 155 V HA 0.258 4.378 4.120 0.000 0.000 0.238 155 V C 1.913 178.008 176.094 0.002 0.000 1.056 155 V CA 2.287 64.588 62.300 0.001 0.000 1.075 155 V CB -0.180 31.645 31.823 0.005 0.000 0.746 155 V HN 0.902 nan 8.190 nan 0.000 0.479 156 T N -0.499 114.055 114.554 0.001 0.000 2.889 156 T HA 0.508 4.858 4.350 0.000 0.000 0.278 156 T C -0.222 174.475 174.700 -0.005 0.000 0.995 156 T CA -0.677 61.426 62.100 0.005 0.000 0.966 156 T CB 1.537 70.411 68.868 0.011 0.000 1.237 156 T HN 0.558 nan 8.240 nan 0.000 0.591 157 E N -0.553 119.646 120.200 -0.001 0.000 2.349 157 E HA 0.460 4.810 4.350 0.000 0.000 0.262 157 E C 0.165 176.754 176.600 -0.019 0.000 1.088 157 E CA -1.231 55.155 56.400 -0.024 0.000 0.899 157 E CB 0.520 30.205 29.700 -0.025 0.000 1.044 157 E HN 0.906 nan 8.360 nan 0.000 0.420 158 C N 0.291 119.565 119.300 -0.043 0.000 2.345 158 C HA 0.272 4.732 4.460 0.000 0.000 0.369 158 C C 1.563 176.563 174.990 0.017 0.000 1.273 158 C CA -0.806 58.201 59.018 -0.018 0.000 2.310 158 C CB -0.222 27.479 27.740 -0.065 0.000 2.219 158 C HN 0.934 nan 8.230 nan 0.000 0.587 159 Y N 1.081 121.349 120.300 -0.055 0.000 2.081 159 Y HA -0.127 4.423 4.550 0.000 0.000 0.280 159 Y C 2.384 178.283 175.900 -0.002 0.000 1.163 159 Y CA 2.529 60.616 58.100 -0.021 0.000 1.135 159 Y CB -0.288 38.157 38.460 -0.025 0.000 0.970 159 Y HN 0.802 nan 8.280 nan 0.000 0.498 160 E N -1.411 118.796 120.200 0.011 0.000 2.512 160 E HA -0.098 4.253 4.350 0.000 0.000 0.195 160 E C 1.997 178.557 176.600 -0.066 0.000 1.083 160 E CA 0.169 56.554 56.400 -0.026 0.000 0.873 160 E CB -0.386 29.300 29.700 -0.024 0.000 0.897 160 E HN 0.418 nan 8.360 nan 0.000 0.514 161 C N 0.379 119.603 119.300 -0.127 0.000 2.409 161 C HA -0.106 4.354 4.460 0.000 0.000 0.284 161 C C 0.809 175.585 174.990 -0.358 0.000 1.354 161 C CA 0.920 59.803 59.018 -0.225 0.000 1.787 161 C CB -0.983 26.607 27.740 -0.250 0.000 1.900 161 C HN 0.382 nan 8.230 nan 0.000 0.520 162 H N -0.957 118.092 119.070 -0.035 0.000 2.637 162 H HA 0.331 4.887 4.556 0.000 0.000 0.363 162 H C -2.271 173.050 175.328 -0.012 0.000 1.131 162 H CA -1.611 54.427 56.048 -0.017 0.000 1.183 162 H CB 1.111 30.850 29.762 -0.037 0.000 1.637 162 H HN 0.007 nan 8.280 nan 0.000 0.531 163 P HA -0.029 nan 4.420 nan 0.000 0.264 163 P C -0.780 176.558 177.300 0.064 0.000 1.193 163 P CA 0.015 63.179 63.100 0.107 0.000 0.763 163 P CB 0.975 32.729 31.700 0.091 0.000 0.810 164 K N 3.577 124.013 120.400 0.059 0.000 2.185 164 K HA 0.506 4.826 4.320 0.000 0.000 0.240 164 K C -2.026 174.608 176.600 0.057 0.000 0.983 164 K CA -2.143 54.168 56.287 0.041 0.000 0.873 164 K CB 0.173 32.700 32.500 0.045 0.000 1.118 164 K HN 0.412 nan 8.250 nan 0.000 0.441 165 P HA 0.160 nan 4.420 nan 0.000 0.276 165 P C -0.757 176.575 177.300 0.054 0.000 1.235 165 P CA -0.074 63.053 63.100 0.045 0.000 0.772 165 P CB 0.483 32.208 31.700 0.041 0.000 0.871 166 T N 2.127 116.703 114.554 0.037 0.000 2.918 166 T HA 0.256 4.606 4.350 0.000 0.000 0.286 166 T C -0.111 174.598 174.700 0.016 0.000 1.026 166 T CA -0.580 61.542 62.100 0.037 0.000 1.031 166 T CB 0.902 69.787 68.868 0.028 0.000 1.046 166 T HN 0.296 nan 8.240 nan 0.000 0.479 167 Q N 2.036 121.851 119.800 0.026 0.000 2.310 167 Q HA 0.049 4.389 4.340 0.000 0.000 0.315 167 Q C 0.500 176.479 176.000 -0.035 0.000 1.081 167 Q CA 0.398 56.211 55.803 0.018 0.000 0.981 167 Q CB 0.119 28.885 28.738 0.047 0.000 1.184 167 Q HN 0.491 nan 8.270 nan 0.000 0.389 168 R N 0.403 120.857 120.500 -0.076 0.000 2.347 168 R HA 0.297 4.637 4.340 0.000 0.000 0.304 168 R C 0.030 176.147 176.300 -0.305 0.000 1.072 168 R CA -0.393 55.582 56.100 -0.209 0.000 0.980 168 R CB 0.453 30.583 30.300 -0.282 0.000 0.986 168 R HN 0.481 nan 8.270 nan 0.000 0.448 169 T N 2.611 116.993 114.554 -0.287 0.000 2.868 169 T HA 0.332 4.682 4.350 0.000 0.000 0.292 169 T C -0.903 173.560 174.700 -0.395 0.000 1.028 169 T CA -0.224 61.746 62.100 -0.216 0.000 1.059 169 T CB 0.247 69.029 68.868 -0.143 0.000 0.991 169 T HN 0.469 nan 8.240 nan 0.000 0.531 170 F N 3.073 123.022 119.950 -0.002 0.000 2.529 170 F HA 0.417 4.944 4.527 0.000 0.000 0.320 170 F C -2.005 173.781 175.800 -0.023 0.000 1.118 170 F CA -2.327 55.661 58.000 -0.020 0.000 0.915 170 F CB 2.175 41.162 39.000 -0.022 0.000 1.161 170 F HN 0.432 nan 8.300 nan 0.000 0.445 171 P HA 0.055 nan 4.420 nan 0.000 0.259 171 P C 0.887 178.232 177.300 0.075 0.000 1.211 171 P CA 0.441 63.579 63.100 0.063 0.000 0.810 171 P CB 0.645 32.356 31.700 0.017 0.000 0.815 172 G N 3.831 112.680 108.800 0.083 0.000 2.503 172 G HA2 -0.353 3.607 3.960 0.000 0.000 0.221 172 G HA3 -0.353 3.607 3.960 0.000 0.000 0.221 172 G C 1.461 176.402 174.900 0.069 0.000 1.131 172 G CA 0.875 46.029 45.100 0.090 0.000 0.756 172 G HN 0.521 nan 8.290 nan 0.000 0.572 173 A N -0.081 122.763 122.820 0.039 0.000 1.930 173 A HA 0.046 4.366 4.320 0.000 0.000 0.217 173 A C 2.532 180.130 177.584 0.023 0.000 1.175 173 A CA 2.315 54.369 52.037 0.028 0.000 0.627 173 A CB -0.726 18.275 19.000 0.003 0.000 0.815 173 A HN 0.306 nan 8.150 nan 0.000 0.443 174 T N 0.645 115.194 114.554 -0.007 0.000 2.674 174 T HA -0.102 4.248 4.350 0.000 0.000 0.265 174 T C 1.811 176.475 174.700 -0.060 0.000 1.039 174 T CA 1.525 63.585 62.100 -0.067 0.000 1.150 174 T CB -0.282 68.466 68.868 -0.201 0.000 0.864 174 T HN 0.312 nan 8.240 nan 0.000 0.427 175 I N 1.196 121.748 120.570 -0.030 0.000 2.179 175 I HA -0.075 4.095 4.170 0.000 0.000 0.242 175 I C 2.560 178.810 176.117 0.223 0.000 1.088 175 I CA 1.351 62.689 61.300 0.064 0.000 1.357 175 I CB -1.095 36.981 38.000 0.127 0.000 1.051 175 I HN 0.182 nan 8.210 nan 0.000 0.409 176 R N 0.748 121.365 120.500 0.195 0.000 2.073 176 R HA -0.060 4.280 4.340 0.000 0.000 0.229 176 R C 1.715 178.146 176.300 0.219 0.000 1.120 176 R CA 1.104 57.336 56.100 0.221 0.000 0.967 176 R CB -0.202 30.180 30.300 0.137 0.000 0.862 176 R HN 0.509 nan 8.270 nan 0.000 0.436 177 N N -0.837 117.966 118.700 0.171 0.000 2.742 177 N HA 0.012 4.752 4.740 0.000 0.000 0.233 177 N C 0.035 175.753 175.510 0.347 0.000 1.033 177 N CA 0.717 53.908 53.050 0.234 0.000 0.993 177 N CB 0.467 39.019 38.487 0.108 0.000 1.544 177 N HN -0.032 nan 8.380 nan 0.000 0.459 178 T N 3.940 118.609 114.554 0.191 0.000 3.332 178 T HA 0.324 4.674 4.350 0.000 0.000 0.385 178 T C -2.740 172.036 174.700 0.127 0.000 1.695 178 T CA -1.171 61.089 62.100 0.267 0.000 1.397 178 T CB 1.795 70.739 68.868 0.126 0.000 1.100 178 T HN 0.094 nan 8.240 nan 0.000 0.669 179 P HA 0.282 nan 4.420 nan 0.000 0.286 179 P C 0.390 177.747 177.300 0.094 0.000 1.269 179 P CA -0.469 62.603 63.100 -0.046 0.000 0.787 179 P CB 1.500 33.024 31.700 -0.293 0.000 0.920 180 S N 0.796 116.710 115.700 0.357 0.000 2.603 180 S HA 0.220 4.690 4.470 0.000 0.000 0.232 180 S C 0.346 174.956 174.600 0.016 0.000 1.016 180 S CA -0.230 58.087 58.200 0.196 0.000 0.976 180 S CB 0.183 63.503 63.200 0.200 0.000 0.921 180 S HN 0.312 nan 8.310 nan 0.000 0.516 181 E N 1.454 121.496 120.200 -0.264 0.000 2.266 181 E HA 0.413 4.763 4.350 0.000 0.000 0.268 181 E C -2.384 173.950 176.600 -0.443 0.000 0.879 181 E CA -2.331 53.735 56.400 -0.557 0.000 0.762 181 E CB 1.998 31.146 29.700 -0.920 0.000 1.199 181 E HN -0.154 nan 8.360 nan 0.000 0.422 182 P HA -0.202 nan 4.420 nan 0.000 0.218 182 P C 1.427 178.616 177.300 -0.185 0.000 1.154 182 P CA 1.012 64.012 63.100 -0.167 0.000 0.872 182 P CB 0.215 31.852 31.700 -0.104 0.000 0.790 183 I N -1.522 118.915 120.570 -0.221 0.000 2.454 183 I HA -0.227 3.943 4.170 0.000 0.000 0.254 183 I C 2.036 177.991 176.117 -0.270 0.000 1.156 183 I CA 1.549 62.734 61.300 -0.191 0.000 1.433 183 I CB -0.781 37.168 38.000 -0.086 0.000 1.082 183 I HN 0.069 nan 8.210 nan 0.000 0.432 184 H N -1.294 117.580 119.070 -0.327 0.000 2.353 184 H HA -0.167 4.389 4.556 0.000 0.000 0.300 184 H C 2.361 177.512 175.328 -0.294 0.000 1.090 184 H CA 1.445 57.245 56.048 -0.414 0.000 1.327 184 H CB -0.260 29.343 29.762 -0.265 0.000 1.383 184 H HN 0.396 nan 8.280 nan 0.000 0.508 185 C N 0.514 119.750 119.300 -0.107 0.000 2.440 185 C HA -0.077 4.383 4.460 0.000 0.000 0.278 185 C C 2.723 177.705 174.990 -0.013 0.000 1.295 185 C CA 0.402 59.365 59.018 -0.091 0.000 1.738 185 C CB -0.769 26.864 27.740 -0.177 0.000 1.987 185 C HN 0.483 nan 8.230 nan 0.000 0.492 186 I N 0.872 121.379 120.570 -0.104 0.000 2.286 186 I HA -0.169 4.001 4.170 0.000 0.000 0.248 186 I C 2.392 178.388 176.117 -0.201 0.000 1.115 186 I CA 1.363 62.589 61.300 -0.124 0.000 1.392 186 I CB -0.463 37.456 38.000 -0.135 0.000 1.065 186 I HN 0.148 nan 8.210 nan 0.000 0.418 187 V N -0.253 119.477 119.914 -0.306 0.000 2.358 187 V HA -0.276 3.844 4.120 0.000 0.000 0.246 187 V C 2.125 177.885 176.094 -0.557 0.000 1.047 187 V CA 1.808 63.781 62.300 -0.545 0.000 1.035 187 V CB -0.755 30.612 31.823 -0.760 0.000 0.658 187 V HN 0.607 nan 8.190 nan 0.000 0.452 188 W N 1.149 122.203 121.300 -0.409 0.000 2.332 188 W HA -0.263 4.397 4.660 0.000 0.000 0.321 188 W C 2.535 179.026 176.519 -0.047 0.000 1.219 188 W CA 2.646 59.892 57.345 -0.165 0.000 1.277 188 W CB -0.444 28.934 29.460 -0.136 0.000 1.161 188 W HN 0.187 nan 8.180 nan 0.000 0.476 189 A N 0.419 123.418 122.820 0.298 0.000 1.883 189 A HA -0.270 4.050 4.320 0.000 0.000 0.217 189 A C 1.931 179.556 177.584 0.069 0.000 1.186 189 A CA 2.337 54.520 52.037 0.243 0.000 0.624 189 A CB -0.938 18.186 19.000 0.207 0.000 0.822 189 A HN 0.402 nan 8.150 nan 0.000 0.444 190 K N -1.523 118.789 120.400 -0.146 0.000 2.097 190 K HA -0.137 4.183 4.320 0.000 0.000 0.206 190 K C 1.886 178.464 176.600 -0.037 0.000 1.049 190 K CA 1.652 57.760 56.287 -0.299 0.000 0.933 190 K CB -0.358 31.818 32.500 -0.539 0.000 0.717 190 K HN 0.726 nan 8.250 nan 0.000 0.442 191 Y N 0.343 120.532 120.300 -0.185 0.000 2.097 191 Y HA -0.298 4.252 4.550 0.000 0.000 0.282 191 Y C 2.389 178.167 175.900 -0.204 0.000 1.152 191 Y CA 0.390 58.369 58.100 -0.202 0.000 1.136 191 Y CB -0.146 38.134 38.460 -0.299 0.000 0.975 191 Y HN 0.057 nan 8.280 nan 0.000 0.498 192 L N -0.005 121.128 121.223 -0.151 0.000 2.051 192 L HA -0.301 4.039 4.340 0.000 0.000 0.214 192 L C 2.149 179.037 176.870 0.030 0.000 1.076 192 L CA 1.641 56.381 54.840 -0.166 0.000 0.758 192 L CB -1.187 40.731 42.059 -0.236 0.000 0.890 192 L HN 0.210 nan 8.230 nan 0.000 0.433 193 F N 0.837 120.809 119.950 0.036 0.000 2.027 193 F HA -0.347 4.180 4.527 0.000 0.000 0.297 193 F C 2.417 178.243 175.800 0.044 0.000 1.129 193 F CA 2.384 60.381 58.000 -0.005 0.000 1.195 193 F CB -0.636 38.344 39.000 -0.034 0.000 0.960 193 F HN 0.308 nan 8.300 nan 0.000 0.485 194 N N 0.271 119.066 118.700 0.159 0.000 2.036 194 N HA -0.223 4.517 4.740 0.000 0.000 0.195 194 N C 1.774 177.231 175.510 -0.087 0.000 1.037 194 N CA 1.739 54.829 53.050 0.067 0.000 0.855 194 N CB -0.904 37.658 38.487 0.124 0.000 1.033 194 N HN 0.451 nan 8.380 nan 0.000 0.423 195 Q N 0.689 120.424 119.800 -0.109 0.000 2.173 195 Q HA -0.091 4.249 4.340 0.000 0.000 0.208 195 Q C 2.344 178.217 176.000 -0.212 0.000 0.989 195 Q CA 0.961 56.676 55.803 -0.147 0.000 0.872 195 Q CB -0.400 28.242 28.738 -0.161 0.000 0.909 195 Q HN 0.470 nan 8.270 nan 0.000 0.420 196 L N -1.320 119.671 121.223 -0.387 0.000 2.056 196 L HA -0.082 4.258 4.340 0.000 0.000 0.202 196 L C 1.535 177.947 176.870 -0.763 0.000 1.086 196 L CA 0.998 55.410 54.840 -0.715 0.000 0.758 196 L CB -0.133 41.067 42.059 -1.433 0.000 0.912 196 L HN 0.150 nan 8.230 nan 0.000 0.446 197 F N -1.505 118.160 119.950 -0.474 0.000 2.682 197 F HA 0.401 4.928 4.527 0.000 0.000 0.308 197 F C 1.140 176.737 175.800 -0.337 0.000 1.093 197 F CA -0.398 57.334 58.000 -0.447 0.000 1.244 197 F CB -1.034 37.560 39.000 -0.678 0.000 1.052 197 F HN -0.093 nan 8.300 nan 0.000 0.573 198 G N 0.053 108.783 108.800 -0.116 0.000 2.773 198 G HA2 0.230 4.190 3.960 0.000 0.000 0.186 198 G HA3 0.230 4.190 3.960 0.000 0.000 0.186 198 G C -0.839 174.079 174.900 0.029 0.000 1.411 198 G CA -0.458 44.659 45.100 0.027 0.000 1.054 198 G HN 0.128 nan 8.290 nan 0.000 0.579 199 E N 0.933 121.169 120.200 0.060 0.000 2.130 199 E HA 0.107 4.457 4.350 0.000 0.000 0.284 199 E C -0.587 176.018 176.600 0.008 0.000 1.018 199 E CA -0.333 56.090 56.400 0.037 0.000 0.817 199 E CB 0.632 30.365 29.700 0.055 0.000 1.078 199 E HN 0.225 nan 8.360 nan 0.000 0.396 200 E N 4.261 124.454 120.200 -0.011 0.000 2.383 200 E HA -0.046 4.304 4.350 0.000 0.000 0.257 200 E C -0.657 175.927 176.600 -0.027 0.000 1.079 200 E CA 0.579 56.960 56.400 -0.031 0.000 0.934 200 E CB 0.513 30.196 29.700 -0.029 0.000 0.978 200 E HN 0.566 nan 8.360 nan 0.000 0.462 201 D N 1.697 122.068 120.400 -0.049 0.000 2.624 201 D HA 0.510 5.151 4.640 0.000 0.000 0.257 201 D C 0.138 176.397 176.300 -0.069 0.000 1.167 201 D CA -0.150 53.821 54.000 -0.047 0.000 1.086 201 D CB 1.616 42.385 40.800 -0.051 0.000 1.210 201 D HN 0.339 nan 8.370 nan 0.000 0.631 202 A N -0.309 122.469 122.820 -0.069 0.000 1.983 202 A HA 0.090 4.410 4.320 0.000 0.000 0.207 202 A C 0.870 178.379 177.584 -0.124 0.000 1.412 202 A CA 0.325 52.319 52.037 -0.071 0.000 0.750 202 A CB -0.104 18.881 19.000 -0.024 0.000 1.047 202 A HN 0.431 nan 8.150 nan 0.000 0.504 203 D N 0.961 121.284 120.400 -0.129 0.000 2.395 203 D HA 0.133 4.773 4.640 0.000 0.000 0.250 203 D C 0.069 176.089 176.300 -0.467 0.000 1.203 203 D CA 0.459 54.352 54.000 -0.178 0.000 0.872 203 D CB 0.052 40.811 40.800 -0.067 0.000 0.941 203 D HN 0.552 nan 8.370 nan 0.000 0.504 204 Q N -0.065 119.404 119.800 -0.551 0.000 2.144 204 Q HA 0.109 4.449 4.340 0.000 0.000 0.305 204 Q C -0.065 175.567 176.000 -0.612 0.000 0.876 204 Q CA -0.372 54.826 55.803 -1.008 0.000 1.130 204 Q CB 1.352 29.714 28.738 -0.627 0.000 1.267 204 Q HN 0.045 nan 8.270 nan 0.000 0.433 205 E N 0.967 120.921 120.200 -0.410 0.000 2.390 205 E HA 0.062 4.412 4.350 0.000 0.000 0.261 205 E C 0.830 177.297 176.600 -0.222 0.000 1.076 205 E CA 0.147 56.402 56.400 -0.242 0.000 0.905 205 E CB 1.723 31.337 29.700 -0.144 0.000 0.984 205 E HN 0.149 nan 8.360 nan 0.000 0.427 206 V N -0.798 119.002 119.914 -0.191 0.000 2.854 206 V HA 0.155 4.275 4.120 0.000 0.000 0.236 206 V C 0.983 177.104 176.094 0.044 0.000 1.157 206 V CA -0.152 62.029 62.300 -0.199 0.000 1.187 206 V CB -0.331 31.253 31.823 -0.399 0.000 0.949 206 V HN 0.322 nan 8.190 nan 0.000 0.488 207 S N 2.381 118.076 115.700 -0.007 0.000 2.569 207 S HA 0.265 4.735 4.470 0.000 0.000 0.274 207 S C -2.128 172.536 174.600 0.107 0.000 1.353 207 S CA -0.171 58.051 58.200 0.037 0.000 1.023 207 S CB 0.059 63.217 63.200 -0.070 0.000 0.876 207 S HN 0.386 nan 8.310 nan 0.000 0.540 208 P HA -0.013 nan 4.420 nan 0.000 0.269 208 P C -0.483 176.903 177.300 0.143 0.000 1.205 208 P CA 0.072 63.292 63.100 0.201 0.000 0.780 208 P CB 0.349 32.223 31.700 0.290 0.000 0.858 209 D N 0.568 121.037 120.400 0.114 0.000 2.283 209 D HA 0.123 4.763 4.640 0.000 0.000 0.248 209 D C 1.059 177.413 176.300 0.090 0.000 1.072 209 D CA -0.291 53.758 54.000 0.081 0.000 0.929 209 D CB 0.784 41.624 40.800 0.067 0.000 1.182 209 D HN 0.075 nan 8.370 nan 0.000 0.433 210 R N 1.962 122.505 120.500 0.072 0.000 2.048 210 R HA 0.218 4.558 4.340 0.000 0.000 0.221 210 R C 0.153 176.602 176.300 0.248 0.000 1.174 210 R CA 0.569 56.715 56.100 0.077 0.000 0.971 210 R CB -0.851 29.404 30.300 -0.075 0.000 0.863 210 R HN 0.434 nan 8.270 nan 0.000 0.439 211 A N 2.608 125.564 122.820 0.227 0.000 2.621 211 A HA 0.196 4.516 4.320 0.000 0.000 0.329 211 A C -1.083 176.585 177.584 0.139 0.000 1.458 211 A CA -0.445 51.776 52.037 0.307 0.000 1.052 211 A CB 0.042 19.234 19.000 0.320 0.000 1.142 211 A HN 0.052 nan 8.150 nan 0.000 0.523 212 D N 3.329 123.784 120.400 0.093 0.000 2.440 212 D HA 0.416 5.056 4.640 0.000 0.000 0.239 212 D C -2.627 173.661 176.300 -0.020 0.000 1.084 212 D CA -2.021 51.992 54.000 0.023 0.000 0.843 212 D CB 1.749 42.548 40.800 -0.001 0.000 1.097 212 D HN 0.101 nan 8.370 nan 0.000 0.531 213 P HA 0.084 nan 4.420 nan 0.000 0.229 213 P C -0.377 176.883 177.300 -0.067 0.000 1.597 213 P CA 0.677 63.749 63.100 -0.046 0.000 1.030 213 P CB 0.043 31.724 31.700 -0.033 0.000 1.897 214 E N -0.808 119.340 120.200 -0.087 0.000 2.195 214 E HA 0.268 4.618 4.350 0.000 0.000 0.153 214 E C -0.628 175.891 176.600 -0.136 0.000 0.856 214 E CA -0.118 56.213 56.400 -0.114 0.000 1.326 214 E CB 0.431 30.051 29.700 -0.134 0.000 1.891 214 E HN 0.270 nan 8.360 nan 0.000 0.660 215 A N 0.643 123.393 122.820 -0.117 0.000 2.573 215 A HA 0.731 5.051 4.320 0.000 0.000 0.299 215 A C -0.569 176.960 177.584 -0.091 0.000 1.060 215 A CA -0.115 51.853 52.037 -0.115 0.000 0.736 215 A CB 0.850 19.766 19.000 -0.140 0.000 1.280 215 A HN 0.177 nan 8.150 nan 0.000 0.401 216 A N 1.740 124.498 122.820 -0.104 0.000 2.455 216 A HA 0.408 4.728 4.320 0.000 0.000 0.244 216 A C 1.089 178.679 177.584 0.010 0.000 1.099 216 A CA 0.304 52.260 52.037 -0.136 0.000 0.786 216 A CB -0.203 18.715 19.000 -0.135 0.000 1.051 216 A HN 1.134 nan 8.150 nan 0.000 0.508 217 W N -0.320 120.959 121.300 -0.035 0.000 2.207 217 W HA -0.055 4.605 4.660 0.000 0.000 0.321 217 W C 1.014 177.509 176.519 -0.041 0.000 1.202 217 W CA 1.424 58.753 57.345 -0.027 0.000 1.151 217 W CB -1.390 28.065 29.460 -0.008 0.000 1.175 217 W HN 0.793 nan 8.180 nan 0.000 0.461 239 S N 0.725 116.435 115.700 0.017 0.000 2.652 239 S HA 0.311 4.781 4.470 0.000 0.000 0.270 239 S C 0.765 175.378 174.600 0.021 0.000 1.243 239 S CA 0.272 58.465 58.200 -0.012 0.000 0.999 239 S CB 1.546 64.733 63.200 -0.022 0.000 0.973 239 S HN 0.342 nan 8.310 nan 0.000 0.544 240 T N 1.275 115.813 114.554 -0.026 0.000 2.759 240 T HA -0.122 4.228 4.350 0.000 0.000 0.269 240 T C 1.633 176.353 174.700 0.033 0.000 1.042 240 T CA 1.718 63.817 62.100 -0.001 0.000 1.140 240 T CB -0.374 68.450 68.868 -0.073 0.000 0.864 240 T HN 0.710 nan 8.240 nan 0.000 0.455 241 K N 0.732 121.122 120.400 -0.016 0.000 2.057 241 K HA -0.098 4.222 4.320 0.000 0.000 0.207 241 K C 2.385 178.959 176.600 -0.044 0.000 1.049 241 K CA 1.273 57.539 56.287 -0.035 0.000 0.931 241 K CB 0.037 32.512 32.500 -0.042 0.000 0.714 241 K HN 0.409 nan 8.250 nan 0.000 0.440 242 E N -0.843 119.348 120.200 -0.014 0.000 2.051 242 E HA -0.184 4.166 4.350 0.000 0.000 0.189 242 E C 1.707 178.286 176.600 -0.036 0.000 0.979 242 E CA 0.807 57.183 56.400 -0.039 0.000 0.803 242 E CB -0.189 29.504 29.700 -0.013 0.000 0.761 242 E HN 0.386 nan 8.360 nan 0.000 0.451 243 W N 1.722 122.948 121.300 -0.123 0.000 2.321 243 W HA -0.273 4.387 4.660 0.000 0.000 0.306 243 W C 2.353 178.786 176.519 -0.144 0.000 1.217 243 W CA 2.521 59.797 57.345 -0.114 0.000 1.257 243 W CB -0.207 29.198 29.460 -0.091 0.000 1.145 243 W HN 0.046 nan 8.180 nan 0.000 0.509 244 A N -0.374 122.468 122.820 0.038 0.000 1.929 244 A HA -0.123 4.197 4.320 0.000 0.000 0.216 244 A C 2.005 179.273 177.584 -0.526 0.000 1.176 244 A CA 1.326 53.273 52.037 -0.151 0.000 0.628 244 A CB -0.588 18.409 19.000 -0.004 0.000 0.816 244 A HN 0.088 nan 8.150 nan 0.000 0.444 245 K N 0.826 120.922 120.400 -0.507 0.000 2.152 245 K HA -0.127 4.193 4.320 0.000 0.000 0.206 245 K C 2.389 178.743 176.600 -0.410 0.000 1.048 245 K CA 1.671 57.620 56.287 -0.563 0.000 0.933 245 K CB -0.518 31.794 32.500 -0.313 0.000 0.721 245 K HN 0.683 nan 8.250 nan 0.000 0.447 246 S N 0.146 115.635 115.700 -0.353 0.000 2.406 246 S HA -0.105 4.365 4.470 0.000 0.000 0.228 246 S C 2.011 176.408 174.600 -0.337 0.000 1.020 246 S CA 1.635 59.645 58.200 -0.317 0.000 0.965 246 S CB -0.677 62.320 63.200 -0.338 0.000 0.798 246 S HN 0.395 nan 8.310 nan 0.000 0.488 247 T N -2.118 112.187 114.554 -0.415 0.000 3.085 247 T HA 0.363 4.713 4.350 0.000 0.000 0.263 247 T C 1.611 176.167 174.700 -0.241 0.000 1.127 247 T CA 0.729 62.621 62.100 -0.347 0.000 1.103 247 T CB -0.805 67.831 68.868 -0.387 0.000 0.921 247 T HN 1.338 nan 8.240 nan 0.000 0.510 248 G N 0.946 109.573 108.800 -0.288 0.000 2.176 248 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 248 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 248 G C 0.146 175.010 174.900 -0.060 0.000 1.024 248 G CA -0.166 44.819 45.100 -0.191 0.000 0.755 248 G HN 0.623 nan 8.290 nan 0.000 0.507 249 Y N -1.766 118.497 120.300 -0.061 0.000 3.057 249 Y HA -0.163 4.387 4.550 0.000 0.000 0.192 249 Y C 0.772 176.652 175.900 -0.033 0.000 1.448 249 Y CA 0.680 58.764 58.100 -0.026 0.000 1.065 249 Y CB -1.844 36.632 38.460 0.027 0.000 1.369 249 Y HN 0.679 nan 8.280 nan 0.000 0.460 250 D N 0.689 121.122 120.400 0.056 0.000 2.316 250 D HA 0.290 4.930 4.640 0.000 0.000 0.245 250 D C -1.425 174.856 176.300 -0.030 0.000 1.171 250 D CA -2.111 51.882 54.000 -0.012 0.000 0.856 250 D CB 1.288 42.053 40.800 -0.058 0.000 1.090 250 D HN -0.006 nan 8.370 nan 0.000 0.476 251 P HA -0.233 nan 4.420 nan 0.000 0.215 251 P C 1.420 178.583 177.300 -0.229 0.000 1.163 251 P CA 0.823 63.777 63.100 -0.243 0.000 0.894 251 P CB 0.175 31.668 31.700 -0.344 0.000 0.791 252 V N 0.179 119.875 119.914 -0.365 0.000 2.219 252 V HA -0.313 3.807 4.120 0.000 0.000 0.248 252 V C 2.294 178.396 176.094 0.014 0.000 1.053 252 V CA 2.079 64.163 62.300 -0.360 0.000 1.009 252 V CB -1.208 30.401 31.823 -0.357 0.000 0.636 252 V HN 0.128 nan 8.190 nan 0.000 0.445 253 K N -0.401 120.017 120.400 0.030 0.000 2.044 253 K HA -0.213 4.107 4.320 0.000 0.000 0.210 253 K C 2.118 178.890 176.600 0.288 0.000 1.049 253 K CA 1.737 58.101 56.287 0.129 0.000 0.927 253 K CB -0.441 32.067 32.500 0.013 0.000 0.713 253 K HN 0.328 nan 8.250 nan 0.000 0.443 254 L N -0.193 121.200 121.223 0.284 0.000 1.976 254 L HA -0.202 4.138 4.340 0.000 0.000 0.209 254 L C 2.286 179.466 176.870 0.516 0.000 1.071 254 L CA 1.301 56.387 54.840 0.411 0.000 0.746 254 L CB -0.521 41.760 42.059 0.370 0.000 0.890 254 L HN 0.118 nan 8.230 nan 0.000 0.432 255 F N 1.210 121.462 119.950 0.502 0.000 2.021 255 F HA -0.395 4.132 4.527 0.000 0.000 0.297 255 F C 2.769 178.891 175.800 0.536 0.000 1.152 255 F CA 2.663 61.111 58.000 0.746 0.000 1.201 255 F CB -0.748 38.628 39.000 0.626 0.000 0.951 255 F HN 0.205 nan 8.300 nan 0.000 0.504 256 T N -1.175 113.799 114.554 0.700 0.000 2.869 256 T HA -0.261 4.089 4.350 0.000 0.000 0.270 256 T C 1.952 176.795 174.700 0.238 0.000 1.082 256 T CA 1.524 63.905 62.100 0.468 0.000 1.123 256 T CB -0.469 68.650 68.868 0.417 0.000 0.856 256 T HN 0.243 nan 8.240 nan 0.000 0.499 257 K N 0.958 121.487 120.400 0.216 0.000 2.186 257 K HA 0.193 4.513 4.320 0.000 0.000 0.202 257 K C 2.042 178.606 176.600 -0.061 0.000 1.052 257 K CA 0.629 56.964 56.287 0.079 0.000 0.965 257 K CB -0.217 32.360 32.500 0.129 0.000 0.746 257 K HN 0.438 nan 8.250 nan 0.000 0.457 258 L N -0.814 120.333 121.223 -0.127 0.000 2.253 258 L HA 0.088 4.428 4.340 0.000 0.000 0.205 258 L C 1.177 177.645 176.870 -0.670 0.000 1.078 258 L CA 0.486 55.086 54.840 -0.400 0.000 0.805 258 L CB 0.041 41.765 42.059 -0.559 0.000 0.963 258 L HN -0.036 nan 8.230 nan 0.000 0.459 259 F N -1.032 118.759 119.950 -0.265 0.000 2.639 259 F HA 0.223 4.750 4.527 0.000 0.000 0.302 259 F C 1.673 177.366 175.800 -0.179 0.000 1.097 259 F CA -0.061 57.729 58.000 -0.350 0.000 1.294 259 F CB 0.272 38.818 39.000 -0.757 0.000 1.027 259 F HN -0.123 nan 8.300 nan 0.000 0.550 260 K N -0.092 120.324 120.400 0.026 0.000 2.834 260 K HA 0.051 4.371 4.320 0.000 0.000 0.226 260 K C 1.044 177.677 176.600 0.056 0.000 1.764 260 K CA 0.231 56.566 56.287 0.082 0.000 1.093 260 K CB -0.132 32.472 32.500 0.173 0.000 2.090 260 K HN -0.199 nan 8.250 nan 0.000 0.450 261 D N 1.987 122.423 120.400 0.060 0.000 2.116 261 D HA -0.184 4.456 4.640 0.000 0.000 0.193 261 D C 1.444 177.771 176.300 0.046 0.000 0.998 261 D CA 1.444 55.471 54.000 0.044 0.000 0.836 261 D CB -0.235 40.573 40.800 0.013 0.000 0.951 261 D HN 0.276 nan 8.370 nan 0.000 0.449 262 D N 0.065 120.469 120.400 0.007 0.000 2.097 262 D HA -0.101 4.539 4.640 0.000 0.000 0.197 262 D C 2.214 178.577 176.300 0.105 0.000 0.984 262 D CA 0.425 54.461 54.000 0.059 0.000 0.826 262 D CB -0.011 40.793 40.800 0.006 0.000 0.973 262 D HN 0.134 nan 8.370 nan 0.000 0.460 263 I N 1.314 121.902 120.570 0.030 0.000 2.264 263 I HA -0.209 3.961 4.170 0.000 0.000 0.248 263 I C 2.386 178.493 176.117 -0.016 0.000 1.111 263 I CA 0.946 62.237 61.300 -0.016 0.000 1.382 263 I CB -0.940 37.015 38.000 -0.075 0.000 1.060 263 I HN 0.015 nan 8.210 nan 0.000 0.418 264 R N 0.140 120.658 120.500 0.030 0.000 2.061 264 R HA -0.199 4.141 4.340 0.000 0.000 0.230 264 R C 2.296 178.657 176.300 0.102 0.000 1.140 264 R CA 1.298 57.424 56.100 0.044 0.000 0.940 264 R CB -1.171 29.172 30.300 0.071 0.000 0.839 264 R HN 0.310 nan 8.270 nan 0.000 0.429 265 Y N 1.281 121.590 120.300 0.015 0.000 2.465 265 Y HA -0.193 4.357 4.550 0.000 0.000 0.289 265 Y C 1.975 177.924 175.900 0.082 0.000 1.150 265 Y CA 0.922 59.043 58.100 0.035 0.000 1.293 265 Y CB -0.095 38.371 38.460 0.011 0.000 0.977 265 Y HN -0.010 nan 8.280 nan 0.000 0.556 266 L N -1.004 120.289 121.223 0.116 0.000 2.168 266 L HA 0.014 4.354 4.340 0.000 0.000 0.203 266 L C 1.931 178.965 176.870 0.274 0.000 1.078 266 L CA 1.082 56.030 54.840 0.180 0.000 0.780 266 L CB -0.415 41.793 42.059 0.247 0.000 0.939 266 L HN 0.143 nan 8.230 nan 0.000 0.451 267 L N -0.707 120.568 121.223 0.087 0.000 2.549 267 L HA -0.190 4.150 4.340 0.000 0.000 0.230 267 L C 2.084 179.057 176.870 0.172 0.000 1.162 267 L CA 0.851 55.721 54.840 0.050 0.000 0.834 267 L CB -0.830 41.142 42.059 -0.145 0.000 0.947 267 L HN 0.319 nan 8.230 nan 0.000 0.452 268 T N -0.397 114.214 114.554 0.096 0.000 2.622 268 T HA -0.201 4.149 4.350 0.000 0.000 0.266 268 T C 0.945 175.682 174.700 0.062 0.000 1.047 268 T CA 1.110 63.226 62.100 0.026 0.000 1.159 268 T CB -0.237 68.563 68.868 -0.113 0.000 0.863 268 T HN 0.175 nan 8.240 nan 0.000 0.422 269 M N 3.068 122.701 119.600 0.056 0.000 3.102 269 M HA 0.086 4.566 4.480 0.000 0.000 0.269 269 M C 0.830 177.133 176.300 0.005 0.000 1.551 269 M CA -0.170 55.121 55.300 -0.015 0.000 1.629 269 M CB -0.125 32.413 32.600 -0.104 0.000 1.324 269 M HN 0.264 nan 8.290 nan 0.000 0.509 270 D N 0.402 120.844 120.400 0.070 0.000 2.263 270 D HA -0.192 4.449 4.640 0.000 0.000 0.208 270 D C 1.685 177.985 176.300 -0.001 0.000 0.971 270 D CA 1.056 55.136 54.000 0.134 0.000 0.867 270 D CB -0.021 40.836 40.800 0.095 0.000 0.929 270 D HN 0.564 nan 8.370 nan 0.000 0.492 271 K N 0.453 120.798 120.400 -0.092 0.000 2.032 271 K HA -0.135 4.185 4.320 0.000 0.000 0.209 271 K C 2.052 178.520 176.600 -0.221 0.000 1.048 271 K CA 1.079 57.291 56.287 -0.124 0.000 0.927 271 K CB -0.222 32.205 32.500 -0.122 0.000 0.712 271 K HN 0.202 nan 8.250 nan 0.000 0.441 272 L N -0.257 120.704 121.223 -0.436 0.000 1.990 272 L HA -0.195 4.145 4.340 0.000 0.000 0.213 272 L C 1.473 178.001 176.870 -0.571 0.000 1.072 272 L CA 1.528 55.962 54.840 -0.677 0.000 0.755 272 L CB -0.478 40.840 42.059 -1.234 0.000 0.889 272 L HN 0.366 nan 8.230 nan 0.000 0.432 273 W N -0.384 120.910 121.300 -0.011 0.000 3.310 273 W HA 0.108 4.768 4.660 0.000 0.000 0.395 273 W C 2.021 178.530 176.519 -0.017 0.000 1.059 273 W CA -0.783 56.552 57.345 -0.016 0.000 1.845 273 W CB -0.398 29.040 29.460 -0.036 0.000 0.908 273 W HN -0.030 nan 8.180 nan 0.000 0.798 274 R N 1.821 122.355 120.500 0.057 0.000 2.119 274 R HA -0.067 4.273 4.340 0.000 0.000 0.222 274 R C 1.764 178.095 176.300 0.052 0.000 1.088 274 R CA 1.356 57.480 56.100 0.041 0.000 0.984 274 R CB 0.010 30.305 30.300 -0.010 0.000 0.884 274 R HN 0.439 nan 8.270 nan 0.000 0.447 275 K N -0.842 119.592 120.400 0.056 0.000 2.412 275 K HA 0.195 4.515 4.320 0.000 0.000 0.202 275 K C 0.394 177.048 176.600 0.090 0.000 1.102 275 K CA -0.388 55.933 56.287 0.056 0.000 1.027 275 K CB 0.452 32.973 32.500 0.035 0.000 0.931 275 K HN -0.200 nan 8.250 nan 0.000 0.557 276 R N 1.975 122.564 120.500 0.149 0.000 2.652 276 R HA 0.153 4.494 4.340 0.000 0.000 0.271 276 R C -0.365 176.029 176.300 0.157 0.000 1.129 276 R CA -0.414 55.813 56.100 0.211 0.000 1.200 276 R CB 0.151 30.709 30.300 0.429 0.000 1.146 276 R HN 0.036 nan 8.270 nan 0.000 0.581 277 K N 1.822 122.284 120.400 0.103 0.000 2.423 277 K HA 0.251 4.571 4.320 0.000 0.000 0.234 277 K C -2.262 174.262 176.600 -0.128 0.000 1.051 277 K CA -1.660 54.626 56.287 -0.003 0.000 1.021 277 K CB 0.311 32.803 32.500 -0.013 0.000 1.474 277 K HN 0.195 nan 8.250 nan 0.000 0.474 278 P HA -0.153 nan 4.420 nan 0.000 0.267 278 P C -2.516 174.382 177.300 -0.670 0.000 1.145 278 P CA -0.322 62.447 63.100 -0.552 0.000 0.753 278 P CB -0.053 31.405 31.700 -0.402 0.000 0.748 279 P HA 0.019 nan 4.420 nan 0.000 0.271 279 P C -0.838 176.090 177.300 -0.620 0.000 1.218 279 P CA 0.167 62.637 63.100 -1.050 0.000 0.780 279 P CB 0.638 31.448 31.700 -1.482 0.000 0.901 280 V N 5.372 125.003 119.914 -0.471 0.000 2.294 280 V HA 0.206 4.326 4.120 0.000 0.000 0.272 280 V C -1.895 174.086 176.094 -0.189 0.000 1.027 280 V CA -1.836 60.293 62.300 -0.285 0.000 0.823 280 V CB 0.560 32.238 31.823 -0.241 0.000 1.030 280 V HN 0.540 nan 8.190 nan 0.000 0.457 281 P HA 0.144 nan 4.420 nan 0.000 0.271 281 P C -0.638 176.690 177.300 0.048 0.000 1.228 281 P CA 0.180 63.258 63.100 -0.036 0.000 0.797 281 P CB 0.584 32.272 31.700 -0.019 0.000 0.914 282 L N 0.451 121.758 121.223 0.139 0.000 2.409 282 L HA 0.448 4.788 4.340 0.000 0.000 0.262 282 L C -0.324 176.793 176.870 0.413 0.000 0.992 282 L CA -0.710 54.282 54.840 0.255 0.000 0.817 282 L CB 2.289 44.538 42.059 0.318 0.000 1.350 282 L HN 0.335 nan 8.230 nan 0.000 0.411 283 D N 1.160 121.790 120.400 0.384 0.000 2.278 283 D HA 0.037 4.677 4.640 0.000 0.000 0.245 283 D C 0.479 176.996 176.300 0.363 0.000 1.052 283 D CA -0.498 53.748 54.000 0.410 0.000 0.834 283 D CB 1.871 42.808 40.800 0.228 0.000 1.194 283 D HN 0.667 nan 8.370 nan 0.000 0.481 284 W N 4.123 125.517 121.300 0.157 0.000 2.302 284 W HA -0.342 4.318 4.660 0.000 0.000 0.320 284 W C 1.254 177.678 176.519 -0.159 0.000 1.241 284 W CA 2.167 59.338 57.345 -0.290 0.000 1.264 284 W CB -0.157 29.192 29.460 -0.186 0.000 1.154 284 W HN 0.575 nan 8.180 nan 0.000 0.483 285 A N 0.064 122.831 122.820 -0.087 0.000 1.897 285 A HA -0.233 4.087 4.320 0.000 0.000 0.215 285 A C 1.899 179.382 177.584 -0.167 0.000 1.181 285 A CA 1.823 53.751 52.037 -0.181 0.000 0.620 285 A CB -1.077 17.935 19.000 0.021 0.000 0.821 285 A HN 0.515 nan 8.150 nan 0.000 0.443 286 E N -0.242 119.922 120.200 -0.060 0.000 2.110 286 E HA -0.131 4.219 4.350 0.000 0.000 0.193 286 E C 1.801 178.350 176.600 -0.084 0.000 0.988 286 E CA 1.365 57.742 56.400 -0.037 0.000 0.804 286 E CB -0.094 29.627 29.700 0.034 0.000 0.745 286 E HN 0.338 nan 8.360 nan 0.000 0.458 287 V N 0.689 120.527 119.914 -0.127 0.000 2.515 287 V HA -0.185 3.935 4.120 0.000 0.000 0.250 287 V C 1.184 177.124 176.094 -0.256 0.000 1.058 287 V CA 1.205 63.410 62.300 -0.159 0.000 1.064 287 V CB -0.331 31.392 31.823 -0.166 0.000 0.675 287 V HN 0.218 nan 8.190 nan 0.000 0.461 288 Q N 1.112 120.685 119.800 -0.378 0.000 3.107 288 Q HA 0.207 4.547 4.340 0.000 0.000 0.268 288 Q C -0.367 175.505 176.000 -0.213 0.000 1.382 288 Q CA 0.226 55.814 55.803 -0.359 0.000 0.927 288 Q CB -0.179 28.271 28.738 -0.480 0.000 1.755 288 Q HN 0.502 nan 8.270 nan 0.000 0.545 289 S N 0.768 116.372 115.700 -0.160 0.000 2.397 289 S HA 0.654 5.124 4.470 0.000 0.000 0.190 289 S C -0.677 173.869 174.600 -0.089 0.000 1.100 289 S CA -0.136 57.999 58.200 -0.107 0.000 1.150 289 S CB 0.906 64.056 63.200 -0.083 0.000 1.302 289 S HN 0.449 nan 8.310 nan 0.000 0.417 306 G N 0.495 109.264 108.800 -0.052 0.000 2.520 306 G HA2 0.229 4.189 3.960 0.000 0.000 0.067 306 G HA3 0.229 4.189 3.960 0.000 0.000 0.067 306 G C -1.528 173.317 174.900 -0.093 0.000 0.977 306 G CA -0.122 44.930 45.100 -0.080 0.000 1.152 306 G HN 0.017 nan 8.290 nan 0.000 0.479 307 L N 1.149 122.288 121.223 -0.140 0.000 2.331 307 L HA 0.456 4.797 4.340 0.000 0.000 0.275 307 L C 1.629 178.452 176.870 -0.078 0.000 1.022 307 L CA -0.848 53.914 54.840 -0.130 0.000 0.812 307 L CB 2.060 43.977 42.059 -0.237 0.000 1.257 307 L HN 0.601 nan 8.230 nan 0.000 0.435 308 K N 0.627 121.008 120.400 -0.032 0.000 2.020 308 K HA -0.204 4.116 4.320 0.000 0.000 0.212 308 K C 0.915 177.531 176.600 0.027 0.000 1.050 308 K CA 1.932 58.219 56.287 -0.001 0.000 0.929 308 K CB 0.005 32.515 32.500 0.017 0.000 0.714 308 K HN 0.600 nan 8.250 nan 0.000 0.443 309 D N 0.529 120.966 120.400 0.060 0.000 2.310 309 D HA -0.096 4.544 4.640 0.000 0.000 0.212 309 D C 1.576 177.962 176.300 0.144 0.000 0.965 309 D CA 0.836 54.921 54.000 0.141 0.000 0.879 309 D CB 0.061 41.006 40.800 0.242 0.000 0.921 309 D HN 0.232 nan 8.370 nan 0.000 0.510 310 Q N -0.289 119.513 119.800 0.004 0.000 2.435 310 Q HA -0.015 4.325 4.340 0.000 0.000 0.207 310 Q C 0.263 176.276 176.000 0.021 0.000 0.956 310 Q CA 0.385 56.164 55.803 -0.039 0.000 0.917 310 Q CB 0.350 28.944 28.738 -0.241 0.000 0.997 310 Q HN 0.266 nan 8.270 nan 0.000 0.497 311 Q N 0.226 120.042 119.800 0.028 0.000 2.306 311 Q HA 0.214 4.554 4.340 0.000 0.000 0.241 311 Q C -0.533 175.502 176.000 0.059 0.000 0.948 311 Q CA -0.095 55.722 55.803 0.024 0.000 0.886 311 Q CB 1.415 30.152 28.738 -0.001 0.000 1.227 311 Q HN -0.071 nan 8.270 nan 0.000 0.457 312 V N 3.542 123.480 119.914 0.040 0.000 2.311 312 V HA 0.287 4.407 4.120 0.000 0.000 0.275 312 V C 0.483 176.554 176.094 -0.038 0.000 1.022 312 V CA -0.467 61.872 62.300 0.065 0.000 0.830 312 V CB 0.296 32.165 31.823 0.077 0.000 1.012 312 V HN 0.537 nan 8.190 nan 0.000 0.452 313 L N 3.433 124.548 121.223 -0.181 0.000 2.475 313 L HA 0.421 4.761 4.340 0.000 0.000 0.250 313 L C 0.612 177.259 176.870 -0.373 0.000 1.224 313 L CA -0.636 53.977 54.840 -0.378 0.000 0.821 313 L CB 0.370 42.020 42.059 -0.681 0.000 1.141 313 L HN 0.680 nan 8.230 nan 0.000 0.494 314 D N -0.723 119.481 120.400 -0.326 0.000 2.423 314 D HA 0.172 4.812 4.640 0.000 0.000 0.255 314 D C 0.918 177.060 176.300 -0.264 0.000 1.174 314 D CA -0.715 53.145 54.000 -0.233 0.000 1.008 314 D CB 0.896 41.592 40.800 -0.174 0.000 1.101 314 D HN 0.165 nan 8.370 nan 0.000 0.516 315 V N 0.241 120.025 119.914 -0.217 0.000 2.282 315 V HA -0.295 3.825 4.120 0.000 0.000 0.249 315 V C 2.553 178.562 176.094 -0.142 0.000 1.057 315 V CA 2.372 64.558 62.300 -0.189 0.000 1.032 315 V CB -1.025 30.577 31.823 -0.368 0.000 0.645 315 V HN 0.722 nan 8.190 nan 0.000 0.447 316 K N 0.314 120.605 120.400 -0.181 0.000 2.074 316 K HA -0.234 4.086 4.320 0.000 0.000 0.209 316 K C 2.287 178.789 176.600 -0.163 0.000 1.048 316 K CA 2.111 58.284 56.287 -0.191 0.000 0.926 316 K CB -0.245 32.143 32.500 -0.186 0.000 0.713 316 K HN 0.492 nan 8.250 nan 0.000 0.444 317 S N -0.399 115.185 115.700 -0.194 0.000 2.402 317 S HA -0.080 4.390 4.470 0.000 0.000 0.229 317 S C 1.649 176.186 174.600 -0.105 0.000 1.021 317 S CA 0.907 58.992 58.200 -0.191 0.000 0.974 317 S CB -0.257 62.764 63.200 -0.297 0.000 0.800 317 S HN 0.390 nan 8.310 nan 0.000 0.484 318 Y N 1.284 121.574 120.300 -0.016 0.000 2.243 318 Y HA -0.024 4.527 4.550 0.000 0.000 0.293 318 Y C 2.753 178.710 175.900 0.095 0.000 1.124 318 Y CA 0.390 58.504 58.100 0.023 0.000 1.159 318 Y CB -0.334 38.108 38.460 -0.030 0.000 1.008 318 Y HN 0.279 nan 8.280 nan 0.000 0.527 319 A N 0.416 123.368 122.820 0.219 0.000 1.940 319 A HA -0.280 4.040 4.320 0.000 0.000 0.219 319 A C 2.045 179.870 177.584 0.403 0.000 1.176 319 A CA 2.123 54.332 52.037 0.287 0.000 0.631 319 A CB -0.599 18.397 19.000 -0.008 0.000 0.814 319 A HN 0.344 nan 8.150 nan 0.000 0.446 320 R N -0.676 119.947 120.500 0.205 0.000 2.090 320 R HA -0.007 4.333 4.340 0.000 0.000 0.228 320 R C 1.833 178.300 176.300 0.279 0.000 1.110 320 R CA 1.347 57.605 56.100 0.263 0.000 0.973 320 R CB -0.764 29.594 30.300 0.095 0.000 0.869 320 R HN 0.420 nan 8.270 nan 0.000 0.440 321 L N -0.078 121.303 121.223 0.264 0.000 2.131 321 L HA -0.021 4.319 4.340 0.000 0.000 0.210 321 L C 1.851 178.922 176.870 0.335 0.000 1.092 321 L CA 1.567 56.569 54.840 0.270 0.000 0.759 321 L CB -0.762 41.478 42.059 0.302 0.000 0.903 321 L HN 0.252 nan 8.230 nan 0.000 0.435 322 F N -0.678 119.402 119.950 0.217 0.000 2.171 322 F HA -0.158 4.369 4.527 0.000 0.000 0.300 322 F C 2.674 178.630 175.800 0.259 0.000 1.090 322 F CA 1.432 59.556 58.000 0.207 0.000 1.293 322 F CB -0.832 38.323 39.000 0.258 0.000 1.013 322 F HN 0.262 nan 8.300 nan 0.000 0.486 323 S N 0.011 115.792 115.700 0.136 0.000 2.338 323 S HA -0.231 4.239 4.470 0.000 0.000 0.218 323 S C 2.314 176.922 174.600 0.013 0.000 1.032 323 S CA 1.553 59.720 58.200 -0.055 0.000 0.999 323 S CB -0.629 62.597 63.200 0.044 0.000 0.905 323 S HN 0.482 nan 8.310 nan 0.000 0.439 324 K N 0.702 121.161 120.400 0.098 0.000 2.074 324 K HA -0.142 4.178 4.320 0.000 0.000 0.209 324 K C 2.303 178.951 176.600 0.079 0.000 1.048 324 K CA 1.985 58.322 56.287 0.083 0.000 0.926 324 K CB -0.467 32.095 32.500 0.104 0.000 0.713 324 K HN 0.606 nan 8.250 nan 0.000 0.444 325 S N 0.639 116.427 115.700 0.146 0.000 2.368 325 S HA -0.158 4.312 4.470 0.000 0.000 0.225 325 S C 2.040 176.717 174.600 0.127 0.000 1.030 325 S CA 1.336 59.650 58.200 0.189 0.000 0.999 325 S CB -0.601 62.828 63.200 0.382 0.000 0.844 325 S HN 0.342 nan 8.310 nan 0.000 0.459 326 I N 2.073 122.723 120.570 0.134 0.000 2.202 326 I HA -0.130 4.040 4.170 0.000 0.000 0.242 326 I C 2.598 178.710 176.117 -0.009 0.000 1.091 326 I CA 1.502 62.854 61.300 0.087 0.000 1.368 326 I CB -0.461 37.564 38.000 0.041 0.000 1.058 326 I HN 0.360 nan 8.210 nan 0.000 0.410 327 E N 0.010 120.201 120.200 -0.015 0.000 2.515 327 E HA -0.117 4.233 4.350 0.000 0.000 0.201 327 E C 1.508 178.067 176.600 -0.067 0.000 1.071 327 E CA 0.887 57.272 56.400 -0.025 0.000 0.880 327 E CB 0.046 29.738 29.700 -0.014 0.000 0.828 327 E HN 0.510 nan 8.360 nan 0.000 0.540 328 T N -0.063 114.424 114.554 -0.112 0.000 3.026 328 T HA 0.126 4.476 4.350 0.000 0.000 0.245 328 T C 1.839 176.303 174.700 -0.393 0.000 1.004 328 T CA -0.195 61.770 62.100 -0.226 0.000 1.069 328 T CB 0.253 69.019 68.868 -0.171 0.000 1.005 328 T HN 0.024 nan 8.240 nan 0.000 0.472 329 L N 1.755 122.789 121.223 -0.315 0.000 2.005 329 L HA -0.043 4.297 4.340 0.000 0.000 0.207 329 L C 2.876 179.541 176.870 -0.342 0.000 1.072 329 L CA 1.484 56.062 54.840 -0.437 0.000 0.744 329 L CB -0.476 41.107 42.059 -0.794 0.000 0.895 329 L HN 0.268 nan 8.230 nan 0.000 0.433 330 R N -0.088 120.263 120.500 -0.247 0.000 2.159 330 R HA -0.119 4.221 4.340 0.000 0.000 0.237 330 R C 1.757 178.049 176.300 -0.013 0.000 1.131 330 R CA 1.548 57.575 56.100 -0.121 0.000 0.982 330 R CB -1.043 29.248 30.300 -0.016 0.000 0.868 330 R HN 0.188 nan 8.270 nan 0.000 0.453 331 V N 0.882 120.761 119.914 -0.058 0.000 3.141 331 V HA -0.133 3.987 4.120 0.000 0.000 0.265 331 V C 1.532 177.717 176.094 0.151 0.000 1.126 331 V CA 1.664 63.971 62.300 0.012 0.000 1.141 331 V CB -0.791 31.005 31.823 -0.045 0.000 0.743 331 V HN 0.501 nan 8.190 nan 0.000 0.492 332 H N -1.833 117.217 119.070 -0.033 0.000 2.615 332 H HA 0.138 4.694 4.556 0.000 0.000 0.275 332 H C 2.005 177.322 175.328 -0.019 0.000 0.981 332 H CA 0.247 56.279 56.048 -0.028 0.000 1.252 332 H CB 0.565 30.300 29.762 -0.044 0.000 1.447 332 H HN 0.299 nan 8.280 nan 0.000 0.498 333 L N 1.287 122.565 121.223 0.091 0.000 2.131 333 L HA -0.054 4.286 4.340 0.000 0.000 0.210 333 L C 2.072 178.997 176.870 0.092 0.000 1.092 333 L CA 1.756 56.639 54.840 0.071 0.000 0.759 333 L CB -0.293 41.801 42.059 0.058 0.000 0.903 333 L HN 0.182 nan 8.230 nan 0.000 0.435 334 A N -1.817 121.063 122.820 0.100 0.000 2.220 334 A HA 0.042 4.362 4.320 0.000 0.000 0.211 334 A C 2.006 179.630 177.584 0.066 0.000 1.176 334 A CA 0.342 52.432 52.037 0.089 0.000 0.834 334 A CB -0.408 18.653 19.000 0.101 0.000 0.868 334 A HN 0.473 nan 8.150 nan 0.000 0.488 335 E N 0.304 120.547 120.200 0.072 0.000 2.505 335 E HA 0.002 4.352 4.350 0.000 0.000 0.197 335 E C 0.235 176.848 176.600 0.020 0.000 1.111 335 E CA 0.405 56.833 56.400 0.048 0.000 0.887 335 E CB -0.088 29.648 29.700 0.060 0.000 0.913 335 E HN 0.445 nan 8.360 nan 0.000 0.517 336 K N -0.115 120.301 120.400 0.027 0.000 2.792 336 K HA 0.223 4.543 4.320 0.000 0.000 0.207 336 K C 0.012 176.623 176.600 0.019 0.000 1.103 336 K CA 0.131 56.427 56.287 0.015 0.000 1.048 336 K CB 1.387 33.896 32.500 0.015 0.000 0.777 336 K HN 0.244 nan 8.250 nan 0.000 0.468 337 G N 1.540 110.353 108.800 0.021 0.000 2.741 337 G HA2 -0.245 3.715 3.960 0.000 0.000 0.222 337 G HA3 -0.245 3.715 3.960 0.000 0.000 0.222 337 G C -1.106 173.809 174.900 0.026 0.000 1.364 337 G CA -0.556 44.555 45.100 0.019 0.000 0.866 337 G HN 0.342 nan 8.290 nan 0.000 0.555 338 D N 0.539 120.951 120.400 0.020 0.000 2.229 338 D HA 0.514 5.155 4.640 0.000 0.000 0.249 338 D C 1.513 177.824 176.300 0.019 0.000 1.027 338 D CA 1.146 55.159 54.000 0.021 0.000 0.923 338 D CB 0.895 41.703 40.800 0.012 0.000 1.174 338 D HN 1.949 nan 8.370 nan 0.000 0.443 339 G N 2.255 111.068 108.800 0.021 0.000 2.396 339 G HA2 -0.280 3.680 3.960 0.000 0.000 0.242 339 G HA3 -0.280 3.680 3.960 0.000 0.000 0.242 339 G C 0.559 175.473 174.900 0.024 0.000 1.069 339 G CA 0.513 45.624 45.100 0.018 0.000 0.633 339 G HN 0.953 nan 8.290 nan 0.000 0.517 340 A N 0.903 123.740 122.820 0.028 0.000 2.566 340 A HA 0.489 4.809 4.320 0.000 0.000 0.245 340 A C 0.563 178.173 177.584 0.043 0.000 1.056 340 A CA 1.296 53.352 52.037 0.032 0.000 0.757 340 A CB 0.041 19.059 19.000 0.031 0.000 0.979 340 A HN 0.644 nan 8.150 nan 0.000 0.508 341 E N 1.114 121.340 120.200 0.044 0.000 2.284 341 E HA 0.708 5.058 4.350 0.000 0.000 0.255 341 E C -0.876 175.767 176.600 0.071 0.000 1.052 341 E CA -0.753 55.680 56.400 0.055 0.000 0.904 341 E CB 1.165 30.895 29.700 0.051 0.000 1.217 341 E HN 0.610 nan 8.360 nan 0.000 0.438 342 L N 1.365 122.645 121.223 0.094 0.000 2.362 342 L HA 0.509 4.849 4.340 0.000 0.000 0.271 342 L C -0.677 176.337 176.870 0.239 0.000 1.002 342 L CA -0.744 54.183 54.840 0.146 0.000 0.818 342 L CB 1.545 43.686 42.059 0.136 0.000 1.298 342 L HN 0.366 nan 8.230 nan 0.000 0.420 343 I N 1.478 122.190 120.570 0.236 0.000 2.371 343 I HA 0.116 4.286 4.170 0.000 0.000 0.282 343 I C -0.589 175.697 176.117 0.281 0.000 1.031 343 I CA -0.473 60.980 61.300 0.254 0.000 1.180 343 I CB 0.918 39.002 38.000 0.141 0.000 1.336 343 I HN 0.608 nan 8.210 nan 0.000 0.467 344 W N 7.768 129.195 121.300 0.212 0.000 2.435 344 W HA -0.063 4.597 4.660 0.000 0.000 0.337 344 W C -0.101 176.357 176.519 -0.101 0.000 1.300 344 W CA 0.522 57.789 57.345 -0.131 0.000 1.298 344 W CB 0.256 29.505 29.460 -0.352 0.000 1.217 344 W HN 0.435 nan 8.180 nan 0.000 0.565 345 D N 5.444 125.290 120.400 -0.923 0.000 2.549 345 D HA 0.095 4.735 4.640 0.000 0.000 0.251 345 D C 1.126 176.708 176.300 -1.196 0.000 1.153 345 D CA -0.539 52.945 54.000 -0.860 0.000 0.861 345 D CB 1.300 41.865 40.800 -0.393 0.000 1.207 345 D HN 0.547 nan 8.370 nan 0.000 0.543 346 K N 2.310 121.917 120.400 -1.322 0.000 2.228 346 K HA -0.202 4.118 4.320 0.000 0.000 0.205 346 K C 0.235 176.583 176.600 -0.420 0.000 1.045 346 K CA 1.342 57.103 56.287 -0.875 0.000 0.931 346 K CB 0.079 32.289 32.500 -0.483 0.000 0.727 346 K HN 0.302 nan 8.250 nan 0.000 0.458 347 D N 1.203 121.393 120.400 -0.350 0.000 2.347 347 D HA -0.059 4.581 4.640 0.000 0.000 0.213 347 D C 0.014 176.219 176.300 -0.158 0.000 0.985 347 D CA 0.481 54.364 54.000 -0.195 0.000 0.879 347 D CB -0.068 40.643 40.800 -0.149 0.000 0.919 347 D HN 0.357 nan 8.370 nan 0.000 0.526 348 D N 1.008 121.277 120.400 -0.219 0.000 2.348 348 D HA 0.033 4.673 4.640 0.000 0.000 0.253 348 D C -1.711 174.549 176.300 -0.066 0.000 1.161 348 D CA -1.864 52.059 54.000 -0.129 0.000 0.876 348 D CB 2.585 43.298 40.800 -0.146 0.000 1.160 348 D HN -0.154 nan 8.370 nan 0.000 0.459 349 P HA -0.134 nan 4.420 nan 0.000 0.210 349 P C 1.431 178.773 177.300 0.070 0.000 1.185 349 P CA 1.226 64.347 63.100 0.037 0.000 0.924 349 P CB 0.208 31.934 31.700 0.044 0.000 0.786 350 S N -0.494 115.247 115.700 0.068 0.000 2.370 350 S HA -0.197 4.273 4.470 0.000 0.000 0.226 350 S C 2.068 176.764 174.600 0.161 0.000 1.033 350 S CA 1.540 59.798 58.200 0.096 0.000 1.011 350 S CB -1.266 61.949 63.200 0.024 0.000 0.852 350 S HN 0.159 nan 8.310 nan 0.000 0.457 351 A N 0.889 123.767 122.820 0.096 0.000 1.933 351 A HA -0.088 4.232 4.320 0.000 0.000 0.218 351 A C 2.093 179.822 177.584 0.241 0.000 1.175 351 A CA 1.809 53.889 52.037 0.070 0.000 0.628 351 A CB -0.520 18.360 19.000 -0.200 0.000 0.814 351 A HN 0.457 nan 8.150 nan 0.000 0.444 352 M N -0.079 119.619 119.600 0.163 0.000 2.156 352 M HA -0.052 4.428 4.480 0.000 0.000 0.264 352 M C 1.243 177.691 176.300 0.247 0.000 1.067 352 M CA 1.773 57.209 55.300 0.227 0.000 1.131 352 M CB -0.446 32.211 32.600 0.096 0.000 1.368 352 M HN 0.348 nan 8.290 nan 0.000 0.416 353 D N -0.486 120.048 120.400 0.224 0.000 2.104 353 D HA -0.203 4.437 4.640 0.000 0.000 0.194 353 D C 1.880 178.354 176.300 0.289 0.000 0.994 353 D CA 1.510 55.649 54.000 0.232 0.000 0.830 353 D CB -0.591 40.336 40.800 0.213 0.000 0.959 353 D HN 0.419 nan 8.370 nan 0.000 0.452 354 F N 1.854 121.953 119.950 0.248 0.000 2.043 354 F HA -0.300 4.227 4.527 0.000 0.000 0.297 354 F C 2.327 178.307 175.800 0.300 0.000 1.118 354 F CA 1.483 59.696 58.000 0.356 0.000 1.202 354 F CB -0.380 38.880 39.000 0.434 0.000 0.965 354 F HN -0.204 nan 8.300 nan 0.000 0.482 355 V N -0.319 119.853 119.914 0.430 0.000 2.407 355 V HA -0.320 3.800 4.120 0.000 0.000 0.248 355 V C 2.270 178.382 176.094 0.029 0.000 1.055 355 V CA 2.265 64.685 62.300 0.199 0.000 1.049 355 V CB -1.300 30.583 31.823 0.101 0.000 0.662 355 V HN 0.468 nan 8.190 nan 0.000 0.455 356 T N 0.772 115.352 114.554 0.044 0.000 2.622 356 T HA -0.212 4.138 4.350 0.000 0.000 0.266 356 T C 2.174 176.699 174.700 -0.292 0.000 1.047 356 T CA 2.214 64.266 62.100 -0.081 0.000 1.159 356 T CB -0.414 68.464 68.868 0.016 0.000 0.863 356 T HN 0.759 nan 8.240 nan 0.000 0.422 357 S N 2.489 118.074 115.700 -0.190 0.000 2.354 357 S HA -0.099 4.371 4.470 0.000 0.000 0.219 357 S C 2.474 176.891 174.600 -0.304 0.000 1.035 357 S CA 1.251 59.312 58.200 -0.232 0.000 1.037 357 S CB -1.134 62.111 63.200 0.076 0.000 0.956 357 S HN 0.524 nan 8.310 nan 0.000 0.428 358 A N 2.877 125.516 122.820 -0.301 0.000 1.884 358 A HA -0.019 4.301 4.320 0.000 0.000 0.219 358 A C 2.611 180.162 177.584 -0.056 0.000 1.197 358 A CA 2.822 54.746 52.037 -0.189 0.000 0.637 358 A CB -1.775 17.144 19.000 -0.135 0.000 0.827 358 A HN 1.047 nan 8.150 nan 0.000 0.450 359 A N 0.050 122.824 122.820 -0.076 0.000 1.859 359 A HA -0.278 4.042 4.320 0.000 0.000 0.217 359 A C 2.001 179.487 177.584 -0.163 0.000 1.198 359 A CA 2.022 54.007 52.037 -0.087 0.000 0.629 359 A CB -0.799 18.138 19.000 -0.105 0.000 0.830 359 A HN 0.625 nan 8.150 nan 0.000 0.446 360 N N 0.066 118.602 118.700 -0.272 0.000 2.120 360 N HA -0.102 4.638 4.740 0.000 0.000 0.188 360 N C 1.806 177.234 175.510 -0.138 0.000 1.024 360 N CA 1.502 54.407 53.050 -0.241 0.000 0.852 360 N CB -0.560 37.638 38.487 -0.481 0.000 1.003 360 N HN 0.520 nan 8.380 nan 0.000 0.424 361 L N 1.052 122.144 121.223 -0.218 0.000 1.978 361 L HA -0.215 4.125 4.340 0.000 0.000 0.218 361 L C 2.692 179.514 176.870 -0.081 0.000 1.075 361 L CA 1.373 56.060 54.840 -0.255 0.000 0.767 361 L CB -0.511 41.042 42.059 -0.844 0.000 0.890 361 L HN 0.137 nan 8.230 nan 0.000 0.434 362 R N -0.050 120.396 120.500 -0.090 0.000 2.112 362 R HA -0.212 4.128 4.340 0.000 0.000 0.242 362 R C 2.256 178.533 176.300 -0.040 0.000 1.137 362 R CA 2.082 58.082 56.100 -0.167 0.000 0.944 362 R CB -0.675 29.308 30.300 -0.527 0.000 0.857 362 R HN 0.425 nan 8.270 nan 0.000 0.435 363 M N -1.283 118.273 119.600 -0.074 0.000 2.144 363 M HA -0.234 4.246 4.480 0.000 0.000 0.260 363 M C 2.185 178.549 176.300 0.106 0.000 1.067 363 M CA 1.824 57.119 55.300 -0.008 0.000 1.095 363 M CB -0.562 32.021 32.600 -0.028 0.000 1.365 363 M HN 0.240 nan 8.290 nan 0.000 0.406 364 H N 0.532 119.609 119.070 0.012 0.000 2.423 364 H HA 0.027 4.583 4.556 0.000 0.000 0.297 364 H C 1.549 176.896 175.328 0.031 0.000 1.075 364 H CA 1.403 57.463 56.048 0.020 0.000 1.342 364 H CB -0.051 29.712 29.762 0.001 0.000 1.395 364 H HN 0.335 nan 8.280 nan 0.000 0.530 365 I N -0.394 120.207 120.570 0.051 0.000 3.334 365 I HA -0.111 4.059 4.170 0.000 0.000 0.282 365 I C -0.034 175.960 176.117 -0.205 0.000 1.313 365 I CA 0.493 61.753 61.300 -0.067 0.000 1.396 365 I CB 0.024 38.064 38.000 0.068 0.000 1.054 365 I HN 0.168 nan 8.210 nan 0.000 0.495 366 F N -0.405 119.436 119.950 -0.181 0.000 2.749 366 F HA 0.235 4.762 4.527 0.000 0.000 0.380 366 F C 1.352 177.083 175.800 -0.116 0.000 1.365 366 F CA -0.513 57.399 58.000 -0.146 0.000 1.186 366 F CB 0.099 39.037 39.000 -0.104 0.000 1.080 366 F HN -0.159 nan 8.300 nan 0.000 0.513 367 S N 0.369 116.040 115.700 -0.049 0.000 3.179 367 S HA -0.277 4.193 4.470 0.000 0.000 0.318 367 S C 0.551 175.159 174.600 0.014 0.000 1.261 367 S CA 0.906 59.077 58.200 -0.049 0.000 1.003 367 S CB -0.972 62.201 63.200 -0.046 0.000 1.094 367 S HN 0.432 nan 8.310 nan 0.000 0.661 368 M N 1.767 121.397 119.600 0.049 0.000 2.342 368 M HA 0.317 4.797 4.480 0.000 0.000 0.332 368 M C 0.555 176.890 176.300 0.058 0.000 1.166 368 M CA -0.512 54.814 55.300 0.044 0.000 1.086 368 M CB 0.566 33.182 32.600 0.027 0.000 1.541 368 M HN 0.146 nan 8.290 nan 0.000 0.462 369 N N 2.252 120.980 118.700 0.047 0.000 2.508 369 N HA 0.258 4.998 4.740 0.000 0.000 0.264 369 N C -0.836 174.710 175.510 0.059 0.000 1.216 369 N CA 0.315 53.402 53.050 0.061 0.000 0.943 369 N CB 0.804 39.318 38.487 0.045 0.000 1.113 369 N HN 0.553 nan 8.380 nan 0.000 0.447 370 M N 1.686 121.337 119.600 0.085 0.000 2.216 370 M HA 0.199 4.679 4.480 0.000 0.000 0.356 370 M C 0.454 176.803 176.300 0.083 0.000 1.205 370 M CA -0.142 55.207 55.300 0.082 0.000 1.122 370 M CB 0.951 33.647 32.600 0.161 0.000 1.571 370 M HN 0.092 nan 8.290 nan 0.000 0.464 371 K N 1.331 121.757 120.400 0.043 0.000 2.095 371 K HA 0.402 4.722 4.320 0.000 0.000 0.252 371 K C 0.076 176.737 176.600 0.102 0.000 0.977 371 K CA -0.635 55.688 56.287 0.060 0.000 0.900 371 K CB 1.297 33.813 32.500 0.027 0.000 1.060 371 K HN 0.755 nan 8.250 nan 0.000 0.449 372 S N 0.552 116.334 115.700 0.136 0.000 2.585 372 S HA 0.068 4.538 4.470 0.000 0.000 0.273 372 S C 1.164 175.874 174.600 0.183 0.000 1.339 372 S CA -0.480 57.833 58.200 0.188 0.000 1.028 372 S CB 1.363 64.672 63.200 0.182 0.000 0.906 372 S HN 0.763 nan 8.310 nan 0.000 0.528 373 R N 0.714 121.343 120.500 0.215 0.000 2.139 373 R HA -0.163 4.177 4.340 0.000 0.000 0.243 373 R C 1.829 178.239 176.300 0.182 0.000 1.145 373 R CA 1.871 58.079 56.100 0.181 0.000 0.976 373 R CB -0.474 29.950 30.300 0.207 0.000 0.866 373 R HN 0.822 nan 8.270 nan 0.000 0.449 374 F N 1.247 121.238 119.950 0.070 0.000 2.146 374 F HA -0.148 4.379 4.527 0.000 0.000 0.298 374 F C 1.476 177.306 175.800 0.049 0.000 1.096 374 F CA 1.884 59.917 58.000 0.055 0.000 1.275 374 F CB -0.049 38.979 39.000 0.047 0.000 1.008 374 F HN 0.049 nan 8.300 nan 0.000 0.480 375 D N 0.283 120.796 120.400 0.189 0.000 2.137 375 D HA -0.085 4.555 4.640 0.000 0.000 0.202 375 D C 2.368 178.673 176.300 0.008 0.000 0.970 375 D CA 1.458 55.508 54.000 0.082 0.000 0.837 375 D CB -0.316 40.561 40.800 0.128 0.000 0.981 375 D HN 0.299 nan 8.370 nan 0.000 0.475 376 I N 0.620 121.207 120.570 0.027 0.000 2.454 376 I HA -0.227 3.943 4.170 0.000 0.000 0.254 376 I C 2.244 178.372 176.117 0.018 0.000 1.156 376 I CA 0.900 62.205 61.300 0.009 0.000 1.433 376 I CB -0.114 37.886 38.000 -0.000 0.000 1.082 376 I HN -0.017 nan 8.210 nan 0.000 0.432 377 K N 0.704 121.102 120.400 -0.005 0.000 2.148 377 K HA -0.118 4.202 4.320 0.000 0.000 0.204 377 K C 2.223 178.801 176.600 -0.038 0.000 1.050 377 K CA 1.327 57.611 56.287 -0.005 0.000 0.942 377 K CB 0.133 32.587 32.500 -0.076 0.000 0.724 377 K HN 0.169 nan 8.250 nan 0.000 0.446 378 S N 0.877 116.514 115.700 -0.106 0.000 2.355 378 S HA -0.091 4.379 4.470 0.000 0.000 0.222 378 S C 1.862 176.457 174.600 -0.009 0.000 1.031 378 S CA 1.378 59.526 58.200 -0.087 0.000 0.993 378 S CB -0.117 63.012 63.200 -0.119 0.000 0.859 378 S HN 0.290 nan 8.310 nan 0.000 0.453 379 M N 1.188 120.789 119.600 0.003 0.000 2.175 379 M HA -0.002 4.478 4.480 0.000 0.000 0.264 379 M C 2.466 178.793 176.300 0.045 0.000 1.063 379 M CA 1.324 56.638 55.300 0.022 0.000 1.119 379 M CB -0.501 32.102 32.600 0.005 0.000 1.377 379 M HN 0.379 nan 8.290 nan 0.000 0.415 380 A N 0.215 123.073 122.820 0.064 0.000 1.897 380 A HA 0.038 4.358 4.320 0.000 0.000 0.215 380 A C 2.221 179.998 177.584 0.322 0.000 1.181 380 A CA 1.699 53.798 52.037 0.104 0.000 0.620 380 A CB -1.100 17.972 19.000 0.119 0.000 0.821 380 A HN 0.541 nan 8.150 nan 0.000 0.443 381 G N -1.181 107.792 108.800 0.289 0.000 3.088 381 G HA2 0.158 4.118 3.960 0.000 0.000 0.217 381 G HA3 0.158 4.118 3.960 0.000 0.000 0.217 381 G C 0.224 175.188 174.900 0.107 0.000 1.159 381 G CA 0.174 45.408 45.100 0.223 0.000 0.760 381 G HN 0.437 nan 8.290 nan 0.000 0.550 382 N N 0.519 119.273 118.700 0.089 0.000 2.702 382 N HA -0.163 4.577 4.740 0.000 0.000 0.255 382 N C 0.100 175.626 175.510 0.027 0.000 0.983 382 N CA 0.722 53.806 53.050 0.057 0.000 0.768 382 N CB -1.095 37.437 38.487 0.074 0.000 0.918 382 N HN 0.438 nan 8.380 nan 0.000 0.540 383 I N 0.900 121.469 120.570 -0.002 0.000 2.598 383 I HA 0.051 4.221 4.170 0.000 0.000 0.284 383 I C 1.191 177.295 176.117 -0.021 0.000 1.140 383 I CA 0.159 61.444 61.300 -0.026 0.000 1.420 383 I CB 0.382 38.342 38.000 -0.067 0.000 1.387 383 I HN 0.041 nan 8.210 nan 0.000 0.553 384 I N 8.380 128.942 120.570 -0.013 0.000 2.297 384 I HA 0.243 4.413 4.170 0.000 0.000 0.291 384 I C -1.905 174.198 176.117 -0.024 0.000 1.033 384 I CA -1.783 59.511 61.300 -0.010 0.000 1.253 384 I CB 0.598 38.599 38.000 0.002 0.000 1.396 384 I HN 0.336 nan 8.210 nan 0.000 0.476 385 P HA 0.192 nan 4.420 nan 0.000 0.262 385 P C -0.801 176.454 177.300 -0.075 0.000 1.182 385 P CA 0.030 63.100 63.100 -0.051 0.000 0.761 385 P CB 0.654 32.320 31.700 -0.056 0.000 0.795 386 A N 3.150 125.928 122.820 -0.071 0.000 2.549 386 A HA 0.802 5.122 4.320 0.000 0.000 0.297 386 A C -0.722 176.820 177.584 -0.070 0.000 1.061 386 A CA -0.672 51.320 52.037 -0.075 0.000 0.690 386 A CB 1.166 20.144 19.000 -0.036 0.000 1.287 386 A HN 0.573 nan 8.150 nan 0.000 0.402 387 I N -1.735 118.788 120.570 -0.078 0.000 3.042 387 I HA 0.799 4.970 4.170 0.000 0.000 0.310 387 I C 0.872 176.977 176.117 -0.019 0.000 1.117 387 I CA -0.767 60.504 61.300 -0.048 0.000 1.003 387 I CB 1.935 39.892 38.000 -0.070 0.000 1.228 387 I HN 0.674 nan 8.210 nan 0.000 0.443 388 A N 2.113 124.931 122.820 -0.002 0.000 1.858 388 A HA -0.149 4.171 4.320 0.000 0.000 0.216 388 A C 2.266 179.848 177.584 -0.003 0.000 1.190 388 A CA 3.069 55.107 52.037 0.002 0.000 0.617 388 A CB -1.612 17.385 19.000 -0.004 0.000 0.827 388 A HN 1.003 nan 8.150 nan 0.000 0.443 389 T N -2.528 112.028 114.554 0.003 0.000 2.624 389 T HA -0.236 4.114 4.350 0.000 0.000 0.268 389 T C 1.815 176.528 174.700 0.022 0.000 1.041 389 T CA 2.503 64.609 62.100 0.011 0.000 1.159 389 T CB -1.461 67.428 68.868 0.036 0.000 0.863 389 T HN 0.354 nan 8.240 nan 0.000 0.434 390 T N 2.350 116.925 114.554 0.035 0.000 2.635 390 T HA -0.151 4.199 4.350 0.000 0.000 0.267 390 T C 2.110 176.823 174.700 0.021 0.000 1.040 390 T CA 1.660 63.784 62.100 0.041 0.000 1.156 390 T CB -0.584 68.302 68.868 0.031 0.000 0.863 390 T HN 0.491 nan 8.240 nan 0.000 0.430 391 N N 1.174 119.880 118.700 0.010 0.000 2.142 391 N HA -0.019 4.721 4.740 0.000 0.000 0.186 391 N C 2.212 177.726 175.510 0.005 0.000 1.023 391 N CA 1.260 54.315 53.050 0.008 0.000 0.852 391 N CB -0.451 38.042 38.487 0.010 0.000 0.998 391 N HN 0.410 nan 8.380 nan 0.000 0.424 392 A N 1.044 123.862 122.820 -0.002 0.000 1.978 392 A HA -0.092 4.228 4.320 0.000 0.000 0.220 392 A C 2.535 180.110 177.584 -0.015 0.000 1.170 392 A CA 1.236 53.261 52.037 -0.019 0.000 0.636 392 A CB -0.629 18.339 19.000 -0.053 0.000 0.810 392 A HN 0.107 nan 8.150 nan 0.000 0.448 393 V N -0.368 119.544 119.914 -0.004 0.000 2.229 393 V HA -0.224 3.896 4.120 0.000 0.000 0.243 393 V C 2.329 178.423 176.094 -0.000 0.000 1.042 393 V CA 1.911 64.212 62.300 0.001 0.000 1.000 393 V CB -0.760 31.072 31.823 0.016 0.000 0.637 393 V HN 0.485 nan 8.190 nan 0.000 0.446 394 I N 0.952 121.523 120.570 0.002 0.000 2.185 394 I HA -0.314 3.856 4.170 0.000 0.000 0.246 394 I C 2.556 178.665 176.117 -0.014 0.000 1.088 394 I CA 1.921 63.217 61.300 -0.006 0.000 1.347 394 I CB -0.853 37.143 38.000 -0.007 0.000 1.041 394 I HN 0.252 nan 8.210 nan 0.000 0.415 395 A N 0.064 122.878 122.820 -0.012 0.000 1.908 395 A HA -0.168 4.152 4.320 0.000 0.000 0.218 395 A C 2.499 180.074 177.584 -0.015 0.000 1.181 395 A CA 2.018 54.045 52.037 -0.015 0.000 0.627 395 A CB -1.562 17.436 19.000 -0.002 0.000 0.818 395 A HN 0.475 nan 8.150 nan 0.000 0.445 396 G N -0.367 108.427 108.800 -0.011 0.000 2.402 396 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 396 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 396 G C 1.549 176.447 174.900 -0.004 0.000 1.162 396 G CA 0.929 46.025 45.100 -0.007 0.000 0.777 396 G HN 0.426 nan 8.290 nan 0.000 0.539 397 L N 0.073 121.292 121.223 -0.007 0.000 2.042 397 L HA -0.075 4.265 4.340 0.000 0.000 0.210 397 L C 2.874 179.737 176.870 -0.012 0.000 1.076 397 L CA 0.735 55.570 54.840 -0.008 0.000 0.749 397 L CB -0.396 41.655 42.059 -0.013 0.000 0.893 397 L HN 0.225 nan 8.230 nan 0.000 0.432 398 I N -0.811 119.745 120.570 -0.023 0.000 2.099 398 I HA -0.312 3.858 4.170 0.000 0.000 0.239 398 I C 2.496 178.597 176.117 -0.028 0.000 1.066 398 I CA 1.399 62.678 61.300 -0.034 0.000 1.324 398 I CB -0.322 37.647 38.000 -0.051 0.000 1.037 398 I HN -0.000 nan 8.210 nan 0.000 0.401 399 V N 0.965 120.866 119.914 -0.022 0.000 2.332 399 V HA -0.300 3.820 4.120 0.000 0.000 0.248 399 V C 2.398 178.527 176.094 0.058 0.000 1.055 399 V CA 1.756 64.061 62.300 0.008 0.000 1.038 399 V CB -0.516 31.328 31.823 0.034 0.000 0.651 399 V HN 0.364 nan 8.190 nan 0.000 0.450 400 L N -0.506 120.740 121.223 0.039 0.000 2.012 400 L HA -0.187 4.153 4.340 0.000 0.000 0.210 400 L C 2.803 179.696 176.870 0.037 0.000 1.073 400 L CA 1.566 56.430 54.840 0.040 0.000 0.748 400 L CB -0.547 41.525 42.059 0.023 0.000 0.891 400 L HN 0.350 nan 8.230 nan 0.000 0.431 401 E N -0.121 120.091 120.200 0.021 0.000 2.047 401 E HA -0.150 4.200 4.350 0.000 0.000 0.191 401 E C 2.159 178.777 176.600 0.030 0.000 0.987 401 E CA 1.282 57.692 56.400 0.016 0.000 0.799 401 E CB -0.446 29.253 29.700 -0.002 0.000 0.752 401 E HN 0.522 nan 8.360 nan 0.000 0.449 402 G N 1.403 110.222 108.800 0.031 0.000 2.450 402 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 402 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 402 G C 1.705 176.674 174.900 0.115 0.000 1.130 402 G CA 0.477 45.609 45.100 0.053 0.000 0.760 402 G HN 0.176 nan 8.290 nan 0.000 0.557 403 L N -0.476 120.824 121.223 0.129 0.000 2.201 403 L HA -0.005 4.335 4.340 0.000 0.000 0.212 403 L C 2.933 179.846 176.870 0.070 0.000 1.105 403 L CA 0.947 55.861 54.840 0.123 0.000 0.775 403 L CB -0.214 41.905 42.059 0.100 0.000 0.913 403 L HN 0.216 nan 8.230 nan 0.000 0.440 404 K N 0.182 120.615 120.400 0.054 0.000 2.062 404 K HA -0.096 4.224 4.320 0.000 0.000 0.205 404 K C 2.045 178.668 176.600 0.037 0.000 1.051 404 K CA 1.104 57.414 56.287 0.037 0.000 0.941 404 K CB -0.014 32.503 32.500 0.028 0.000 0.719 404 K HN 0.240 nan 8.250 nan 0.000 0.440 405 I N 1.293 121.889 120.570 0.043 0.000 2.142 405 I HA -0.289 3.881 4.170 0.000 0.000 0.240 405 I C 1.997 178.141 176.117 0.046 0.000 1.078 405 I CA 1.256 62.580 61.300 0.040 0.000 1.343 405 I CB -0.355 37.669 38.000 0.040 0.000 1.046 405 I HN 0.113 nan 8.210 nan 0.000 0.405 406 L N 0.062 121.324 121.223 0.065 0.000 2.450 406 L HA -0.147 4.193 4.340 0.000 0.000 0.224 406 L C 2.177 179.068 176.870 0.035 0.000 1.149 406 L CA 0.715 55.591 54.840 0.061 0.000 0.816 406 L CB -0.569 41.543 42.059 0.088 0.000 0.932 406 L HN 0.190 nan 8.230 nan 0.000 0.449 407 S N -0.517 115.202 115.700 0.031 0.000 2.524 407 S HA 0.169 4.639 4.470 0.000 0.000 0.216 407 S C 1.328 175.938 174.600 0.017 0.000 0.987 407 S CA 0.633 58.844 58.200 0.019 0.000 0.909 407 S CB 0.440 63.650 63.200 0.018 0.000 0.781 407 S HN 0.634 nan 8.310 nan 0.000 0.521 408 G N 2.308 111.120 108.800 0.020 0.000 2.248 408 G HA2 -0.229 3.731 3.960 0.000 0.000 0.263 408 G HA3 -0.229 3.731 3.960 0.000 0.000 0.263 408 G C -0.067 174.843 174.900 0.016 0.000 1.082 408 G CA -0.064 45.046 45.100 0.017 0.000 0.863 408 G HN 0.496 nan 8.290 nan 0.000 0.495 409 K N 0.025 120.435 120.400 0.018 0.000 2.934 409 K HA 0.352 4.672 4.320 0.000 0.000 0.210 409 K C 1.751 178.361 176.600 0.017 0.000 1.122 409 K CA -0.853 55.444 56.287 0.016 0.000 1.033 409 K CB 0.459 32.969 32.500 0.016 0.000 0.779 409 K HN 0.216 nan 8.250 nan 0.000 0.459 410 I N 2.757 123.337 120.570 0.017 0.000 2.300 410 I HA -0.339 3.831 4.170 0.000 0.000 0.252 410 I C 1.900 178.026 176.117 0.015 0.000 1.119 410 I CA 1.845 63.155 61.300 0.016 0.000 1.384 410 I CB -0.783 37.226 38.000 0.015 0.000 1.062 410 I HN 0.491 nan 8.210 nan 0.000 0.426 411 D N 0.394 120.802 120.400 0.014 0.000 2.221 411 D HA -0.236 4.404 4.640 0.000 0.000 0.204 411 D C 1.646 177.955 176.300 0.015 0.000 0.982 411 D CA 0.917 54.925 54.000 0.015 0.000 0.857 411 D CB -0.369 40.439 40.800 0.013 0.000 0.934 411 D HN 0.431 nan 8.370 nan 0.000 0.475 412 Q N 0.261 120.070 119.800 0.015 0.000 2.187 412 Q HA 0.013 4.353 4.340 0.000 0.000 0.199 412 Q C 1.262 177.272 176.000 0.016 0.000 0.957 412 Q CA 0.164 55.977 55.803 0.016 0.000 0.857 412 Q CB -0.454 28.293 28.738 0.016 0.000 0.929 412 Q HN 0.356 nan 8.270 nan 0.000 0.453 413 C N 2.044 121.353 119.300 0.015 0.000 2.702 413 C HA 0.179 4.639 4.460 0.000 0.000 0.411 413 C C 0.983 175.980 174.990 0.012 0.000 1.286 413 C CA -0.032 58.993 59.018 0.012 0.000 1.979 413 C CB -0.338 27.408 27.740 0.011 0.000 2.728 413 C HN 0.360 nan 8.230 nan 0.000 0.652 414 R N 0.103 120.607 120.500 0.006 0.000 2.733 414 R HA 0.402 4.742 4.340 0.000 0.000 0.272 414 R C -1.338 174.952 176.300 -0.016 0.000 1.029 414 R CA -0.697 55.408 56.100 0.009 0.000 0.888 414 R CB 1.198 31.511 30.300 0.021 0.000 1.251 414 R HN 0.549 nan 8.270 nan 0.000 0.464 415 T N 2.242 116.784 114.554 -0.021 0.000 2.727 415 T HA 0.422 4.772 4.350 0.000 0.000 0.298 415 T C 0.033 174.656 174.700 -0.128 0.000 0.942 415 T CA -0.223 61.809 62.100 -0.113 0.000 0.997 415 T CB -0.081 68.719 68.868 -0.113 0.000 0.917 415 T HN 0.202 nan 8.240 nan 0.000 0.487 416 I N 3.834 124.303 120.570 -0.169 0.000 2.392 416 I HA 0.478 4.648 4.170 0.000 0.000 0.295 416 I C -0.439 175.564 176.117 -0.190 0.000 0.985 416 I CA -0.747 60.507 61.300 -0.077 0.000 1.221 416 I CB 1.117 39.102 38.000 -0.026 0.000 1.366 416 I HN 0.451 nan 8.210 nan 0.000 0.467 417 F N 5.515 125.477 119.950 0.020 0.000 2.492 417 F HA 0.514 5.041 4.527 -0.000 0.000 0.327 417 F C -0.290 175.523 175.800 0.022 0.000 1.079 417 F CA -0.849 57.164 58.000 0.022 0.000 0.967 417 F CB 1.741 40.752 39.000 0.019 0.000 1.169 417 F HN 0.211 nan 8.300 nan 0.000 0.472 418 L N 4.613 125.976 121.223 0.233 0.000 2.301 418 L HA 0.459 4.799 4.340 0.000 0.000 0.278 418 L C -0.606 176.345 176.870 0.136 0.000 1.022 418 L CA -0.389 54.538 54.840 0.144 0.000 0.854 418 L CB -0.127 41.993 42.059 0.102 0.000 1.226 418 L HN 0.452 nan 8.230 nan 0.000 0.429 419 N N 3.497 122.257 118.700 0.100 0.000 2.408 419 N HA 0.140 4.880 4.740 0.000 0.000 0.260 419 N C 0.483 176.024 175.510 0.052 0.000 1.242 419 N CA -0.290 52.799 53.050 0.066 0.000 0.959 419 N CB 1.313 39.819 38.487 0.031 0.000 1.201 419 N HN 0.597 nan 8.380 nan 0.000 0.511 420 K N -0.120 120.298 120.400 0.030 0.000 2.166 420 K HA -0.002 4.318 4.320 0.000 0.000 0.201 420 K C -0.018 176.553 176.600 -0.048 0.000 1.052 420 K CA 0.921 57.200 56.287 -0.014 0.000 0.969 420 K CB 0.321 32.800 32.500 -0.035 0.000 0.761 420 K HN 0.372 nan 8.250 nan 0.000 0.459 421 Q N 0.781 120.563 119.800 -0.030 0.000 2.394 421 Q HA 0.347 4.687 4.340 0.000 0.000 0.273 421 Q C -2.707 173.284 176.000 -0.017 0.000 1.089 421 Q CA -2.744 53.039 55.803 -0.033 0.000 0.812 421 Q CB 2.139 30.854 28.738 -0.038 0.000 1.353 421 Q HN -0.008 nan 8.270 nan 0.000 0.438 422 P HA 0.013 nan 4.420 nan 0.000 0.265 422 P C -0.695 176.598 177.300 -0.011 0.000 1.193 422 P CA -0.151 62.944 63.100 -0.008 0.000 0.765 422 P CB 0.458 32.154 31.700 -0.007 0.000 0.823 423 N N 4.081 122.776 118.700 -0.010 0.000 2.327 423 N HA 0.095 4.835 4.740 0.000 0.000 0.257 423 N C -1.878 173.624 175.510 -0.013 0.000 1.281 423 N CA -1.888 51.152 53.050 -0.016 0.000 0.942 423 N CB -1.416 37.059 38.487 -0.020 0.000 1.199 423 N HN 0.124 nan 8.380 nan 0.000 0.532 424 P HA -0.090 nan 4.420 nan 0.000 0.217 424 P C 0.783 178.078 177.300 -0.009 0.000 1.148 424 P CA 1.372 64.464 63.100 -0.013 0.000 0.828 424 P CB 0.188 31.879 31.700 -0.015 0.000 0.783 425 R N -0.636 119.859 120.500 -0.007 0.000 2.325 425 R HA 0.118 4.458 4.340 0.000 0.000 0.214 425 R C 0.451 176.750 176.300 -0.001 0.000 0.961 425 R CA 0.076 56.174 56.100 -0.003 0.000 1.086 425 R CB -0.589 29.711 30.300 -0.001 0.000 1.037 425 R HN 0.245 nan 8.270 nan 0.000 0.493 426 K N 0.324 120.723 120.400 -0.002 0.000 3.230 426 K HA -0.175 4.145 4.320 0.000 0.000 0.285 426 K C -0.627 175.975 176.600 0.003 0.000 1.196 426 K CA 0.908 57.194 56.287 -0.001 0.000 0.838 426 K CB -0.985 31.514 32.500 -0.001 0.000 1.262 426 K HN 0.157 nan 8.250 nan 0.000 0.492 427 K N 0.869 121.273 120.400 0.005 0.000 2.265 427 K HA 0.214 4.534 4.320 0.000 0.000 0.267 427 K C 0.710 177.320 176.600 0.018 0.000 0.994 427 K CA -0.526 55.769 56.287 0.014 0.000 0.860 427 K CB 1.390 33.902 32.500 0.019 0.000 1.099 427 K HN -0.041 nan 8.250 nan 0.000 0.448 428 L N 3.965 125.201 121.223 0.022 0.000 2.202 428 L HA 0.169 4.509 4.340 0.000 0.000 0.205 428 L C 0.011 176.909 176.870 0.048 0.000 1.083 428 L CA 1.254 56.110 54.840 0.026 0.000 0.790 428 L CB 0.355 42.425 42.059 0.019 0.000 0.942 428 L HN 0.489 nan 8.230 nan 0.000 0.452 429 L N 0.417 121.671 121.223 0.051 0.000 2.305 429 L HA 0.393 4.733 4.340 0.000 0.000 0.284 429 L C -1.049 175.871 176.870 0.083 0.000 1.013 429 L CA -0.662 54.221 54.840 0.071 0.000 0.819 429 L CB 1.767 43.856 42.059 0.051 0.000 1.227 429 L HN -0.351 nan 8.230 nan 0.000 0.417 430 V N 5.339 125.333 119.914 0.134 0.000 2.294 430 V HA 0.304 4.424 4.120 0.000 0.000 0.272 430 V C -2.008 174.198 176.094 0.188 0.000 1.027 430 V CA -1.541 60.844 62.300 0.142 0.000 0.823 430 V CB 1.194 33.093 31.823 0.128 0.000 1.030 430 V HN 0.565 nan 8.190 nan 0.000 0.457 431 P HA 0.330 nan 4.420 nan 0.000 0.280 431 P C -0.826 176.543 177.300 0.115 0.000 1.244 431 P CA -0.269 62.889 63.100 0.097 0.000 0.784 431 P CB 1.275 33.008 31.700 0.056 0.000 0.913 432 C N 2.474 121.848 119.300 0.122 0.000 2.482 432 C HA 0.651 5.111 4.460 0.000 0.000 0.317 432 C C 0.739 175.777 174.990 0.079 0.000 1.197 432 C CA -0.515 58.578 59.018 0.125 0.000 1.432 432 C CB 1.188 29.061 27.740 0.221 0.000 2.062 432 C HN 0.688 nan 8.230 nan 0.000 0.471 433 A N 3.469 126.327 122.820 0.063 0.000 2.531 433 A HA 0.455 4.775 4.320 0.000 0.000 0.236 433 A C -0.003 177.611 177.584 0.049 0.000 1.062 433 A CA 0.120 52.185 52.037 0.047 0.000 0.760 433 A CB 0.114 19.138 19.000 0.039 0.000 0.995 433 A HN 0.875 nan 8.150 nan 0.000 0.501 434 L N 1.826 123.071 121.223 0.038 0.000 2.452 434 L HA 0.239 4.579 4.340 0.000 0.000 0.267 434 L C -0.162 176.733 176.870 0.041 0.000 1.188 434 L CA -0.428 54.434 54.840 0.037 0.000 0.821 434 L CB 0.333 42.407 42.059 0.026 0.000 1.102 434 L HN 0.619 nan 8.230 nan 0.000 0.470 435 D N 1.785 122.214 120.400 0.049 0.000 2.228 435 D HA 0.414 5.054 4.640 0.000 0.000 0.247 435 D C -2.244 174.078 176.300 0.037 0.000 0.995 435 D CA -1.319 52.713 54.000 0.052 0.000 0.903 435 D CB 1.466 42.316 40.800 0.082 0.000 1.205 435 D HN 0.244 nan 8.370 nan 0.000 0.459 436 P HA 0.243 nan 4.420 nan 0.000 0.274 436 P C -2.679 174.623 177.300 0.003 0.000 1.256 436 P CA -1.323 61.786 63.100 0.015 0.000 0.795 436 P CB -0.433 31.276 31.700 0.014 0.000 1.038 437 P HA 0.023 nan 4.420 nan 0.000 0.263 437 P C 0.236 177.512 177.300 -0.040 0.000 1.195 437 P CA 0.299 63.380 63.100 -0.032 0.000 0.762 437 P CB -0.104 31.578 31.700 -0.030 0.000 0.799 438 N N 6.127 124.780 118.700 -0.079 0.000 2.427 438 N HA -0.004 4.736 4.740 0.000 0.000 0.269 438 N C -1.121 174.352 175.510 -0.061 0.000 1.235 438 N CA -1.414 51.580 53.050 -0.094 0.000 0.934 438 N CB 0.487 38.837 38.487 -0.228 0.000 1.121 438 N HN 0.266 nan 8.380 nan 0.000 0.480 439 P HA -0.104 nan 4.420 nan 0.000 0.223 439 P C 0.168 177.461 177.300 -0.012 0.000 1.144 439 P CA 1.077 64.168 63.100 -0.016 0.000 0.783 439 P CB 0.460 32.157 31.700 -0.004 0.000 0.771 440 N N -0.994 117.697 118.700 -0.015 0.000 2.230 440 N HA 0.023 4.763 4.740 0.000 0.000 0.202 440 N C 0.283 175.803 175.510 0.017 0.000 1.119 440 N CA -0.168 52.886 53.050 0.006 0.000 0.851 440 N CB -0.069 38.429 38.487 0.017 0.000 0.990 440 N HN 0.158 nan 8.380 nan 0.000 0.497 441 C N 2.242 121.528 119.300 -0.024 0.000 2.596 441 C HA -0.080 4.380 4.460 0.000 0.000 0.414 441 C C 1.810 176.818 174.990 0.029 0.000 1.396 441 C CA -0.279 58.724 59.018 -0.026 0.000 1.698 441 C CB -1.303 26.374 27.740 -0.106 0.000 2.572 441 C HN 0.593 nan 8.230 nan 0.000 0.604 442 Y N 4.696 124.983 120.300 -0.022 0.000 2.470 442 Y HA 0.423 4.973 4.550 0.000 0.000 0.302 442 Y C 0.750 176.687 175.900 0.063 0.000 1.194 442 Y CA 0.226 58.331 58.100 0.007 0.000 1.271 442 Y CB -0.285 38.171 38.460 -0.006 0.000 1.092 442 Y HN 0.410 nan 8.280 nan 0.000 0.513 443 V N -0.826 118.833 119.914 -0.425 0.000 3.442 443 V HA -0.096 4.024 4.120 0.000 0.000 0.205 443 V C 2.071 178.001 176.094 -0.274 0.000 1.320 443 V CA 0.620 62.601 62.300 -0.531 0.000 1.306 443 V CB -0.100 31.227 31.823 -0.828 0.000 1.267 443 V HN 0.586 nan 8.190 nan 0.000 0.538 444 C N 1.808 120.973 119.300 -0.224 0.000 2.576 444 C HA 0.677 5.137 4.460 0.000 0.000 0.267 444 C C 1.271 176.217 174.990 -0.073 0.000 1.364 444 C CA -0.602 58.334 59.018 -0.137 0.000 1.723 444 C CB -1.827 25.840 27.740 -0.123 0.000 1.778 444 C HN 0.412 nan 8.230 nan 0.000 0.572 445 A N 1.679 124.467 122.820 -0.054 0.000 2.259 445 A HA 0.622 4.942 4.320 0.000 0.000 0.278 445 A C 0.530 178.113 177.584 -0.002 0.000 1.107 445 A CA 0.258 52.282 52.037 -0.022 0.000 0.828 445 A CB 0.168 19.161 19.000 -0.011 0.000 1.111 445 A HN 0.890 nan 8.150 nan 0.000 0.498 446 S N 1.260 116.960 115.700 -0.001 0.000 2.448 446 S HA 0.422 4.892 4.470 0.000 0.000 0.279 446 S C -0.299 174.303 174.600 0.004 0.000 1.195 446 S CA -0.619 57.582 58.200 0.003 0.000 1.051 446 S CB 0.529 63.729 63.200 0.000 0.000 0.948 446 S HN 0.578 nan 8.310 nan 0.000 0.493 447 K N 1.283 121.684 120.400 0.002 0.000 3.619 447 K HA -0.087 4.233 4.320 0.000 0.000 0.275 447 K C -2.367 174.228 176.600 -0.008 0.000 0.993 447 K CA 0.238 56.519 56.287 -0.011 0.000 0.787 447 K CB -1.933 30.560 32.500 -0.012 0.000 1.431 447 K HN 0.707 nan 8.250 nan 0.000 0.451 448 P HA 0.138 nan 4.420 nan 0.000 0.268 448 P C -0.262 177.034 177.300 -0.006 0.000 1.205 448 P CA 0.270 63.388 63.100 0.030 0.000 0.771 448 P CB 0.988 32.747 31.700 0.098 0.000 0.858 449 E N 1.366 121.571 120.200 0.009 0.000 2.356 449 E HA 0.513 4.863 4.350 0.000 0.000 0.275 449 E C -1.238 175.347 176.600 -0.025 0.000 0.904 449 E CA -0.956 55.427 56.400 -0.028 0.000 0.757 449 E CB 2.082 31.767 29.700 -0.025 0.000 1.232 449 E HN 0.307 nan 8.360 nan 0.000 0.442 450 V N -0.562 119.308 119.914 -0.073 0.000 3.182 450 V HA 0.772 4.892 4.120 0.000 0.000 0.308 450 V C -0.798 175.269 176.094 -0.045 0.000 1.240 450 V CA -0.644 61.609 62.300 -0.079 0.000 1.063 450 V CB 1.922 33.628 31.823 -0.195 0.000 1.076 450 V HN 0.658 nan 8.190 nan 0.000 0.446 451 T N 0.921 115.472 114.554 -0.006 0.000 2.848 451 T HA 0.736 5.086 4.350 0.000 0.000 0.285 451 T C -0.937 173.804 174.700 0.068 0.000 0.995 451 T CA -0.368 61.746 62.100 0.023 0.000 0.970 451 T CB 1.617 70.498 68.868 0.021 0.000 0.976 451 T HN 0.778 nan 8.240 nan 0.000 0.441 452 V N 3.233 123.196 119.914 0.082 0.000 2.604 452 V HA 0.595 4.715 4.120 0.000 0.000 0.305 452 V C -0.058 176.097 176.094 0.101 0.000 1.043 452 V CA -0.988 61.389 62.300 0.128 0.000 0.888 452 V CB 2.075 33.983 31.823 0.141 0.000 0.995 452 V HN 0.704 nan 8.190 nan 0.000 0.429 453 R N 5.195 125.765 120.500 0.116 0.000 2.393 453 R HA 0.883 5.223 4.340 0.000 0.000 0.310 453 R C -1.264 175.095 176.300 0.098 0.000 0.968 453 R CA -0.357 55.790 56.100 0.077 0.000 0.867 453 R CB 1.276 31.602 30.300 0.043 0.000 1.124 453 R HN 0.806 nan 8.270 nan 0.000 0.450 454 L N 0.103 121.367 121.223 0.067 0.000 2.999 454 L HA 0.460 4.800 4.340 0.000 0.000 0.274 454 L C -1.723 175.178 176.870 0.051 0.000 1.044 454 L CA -1.128 53.758 54.840 0.078 0.000 0.943 454 L CB 2.028 44.163 42.059 0.127 0.000 1.522 454 L HN 0.603 nan 8.230 nan 0.000 0.400 455 N N 0.268 119.007 118.700 0.066 0.000 2.469 455 N HA 0.261 5.001 4.740 0.000 0.000 0.239 455 N C 0.670 176.276 175.510 0.159 0.000 1.053 455 N CA -0.325 52.797 53.050 0.120 0.000 0.937 455 N CB 1.812 40.357 38.487 0.097 0.000 1.163 455 N HN 0.592 nan 8.380 nan 0.000 0.509 456 V N 4.213 124.234 119.914 0.178 0.000 2.469 456 V HA -0.234 3.886 4.120 0.000 0.000 0.251 456 V C 1.089 177.132 176.094 -0.085 0.000 1.064 456 V CA 1.916 64.176 62.300 -0.067 0.000 1.066 456 V CB -0.612 31.051 31.823 -0.267 0.000 0.667 456 V HN 0.789 nan 8.190 nan 0.000 0.461 457 H N -1.527 117.599 119.070 0.092 0.000 2.551 457 H HA 0.094 4.650 4.556 0.000 0.000 0.266 457 H C 2.009 177.382 175.328 0.074 0.000 0.977 457 H CA 0.787 56.871 56.048 0.059 0.000 1.163 457 H CB 0.372 30.164 29.762 0.049 0.000 1.381 457 H HN 0.295 nan 8.280 nan 0.000 0.581 458 K N 0.097 120.603 120.400 0.178 0.000 2.367 458 K HA 0.139 4.459 4.320 0.000 0.000 0.198 458 K C -0.031 176.628 176.600 0.099 0.000 1.132 458 K CA 0.074 56.437 56.287 0.128 0.000 0.941 458 K CB 0.806 33.379 32.500 0.121 0.000 1.052 458 K HN -0.080 nan 8.250 nan 0.000 0.507 459 V N 3.021 122.993 119.914 0.096 0.000 2.572 459 V HA 0.086 4.207 4.120 0.000 0.000 0.291 459 V C 0.532 176.675 176.094 0.082 0.000 1.039 459 V CA -0.065 62.285 62.300 0.083 0.000 1.055 459 V CB 0.743 32.611 31.823 0.074 0.000 0.969 459 V HN 0.501 nan 8.190 nan 0.000 0.482 460 T N 2.138 116.739 114.554 0.079 0.000 2.824 460 T HA 0.396 4.746 4.350 0.000 0.000 0.277 460 T C 1.079 175.820 174.700 0.068 0.000 0.975 460 T CA -0.538 61.618 62.100 0.095 0.000 0.966 460 T CB 1.496 70.430 68.868 0.109 0.000 1.054 460 T HN 0.151 nan 8.240 nan 0.000 0.533 461 V N 1.053 121.012 119.914 0.076 0.000 2.323 461 V HA -0.031 4.089 4.120 0.000 0.000 0.244 461 V C 2.581 178.673 176.094 -0.003 0.000 1.041 461 V CA 1.595 63.898 62.300 0.005 0.000 1.025 461 V CB -1.089 30.717 31.823 -0.028 0.000 0.656 461 V HN 0.844 nan 8.190 nan 0.000 0.451 462 L N -0.115 121.127 121.223 0.031 0.000 2.042 462 L HA -0.215 4.125 4.340 0.000 0.000 0.210 462 L C 2.496 179.372 176.870 0.011 0.000 1.076 462 L CA 2.410 57.261 54.840 0.019 0.000 0.749 462 L CB -0.610 41.473 42.059 0.040 0.000 0.893 462 L HN 0.351 nan 8.230 nan 0.000 0.432 463 T N 0.241 114.811 114.554 0.027 0.000 2.684 463 T HA -0.240 4.110 4.350 0.000 0.000 0.267 463 T C 1.743 176.416 174.700 -0.044 0.000 1.036 463 T CA 1.799 63.909 62.100 0.016 0.000 1.148 463 T CB -0.416 68.477 68.868 0.043 0.000 0.863 463 T HN 0.335 nan 8.240 nan 0.000 0.436 464 L N 1.212 122.398 121.223 -0.061 0.000 1.990 464 L HA -0.155 4.185 4.340 0.000 0.000 0.213 464 L C 2.570 179.373 176.870 -0.112 0.000 1.072 464 L CA 2.097 56.867 54.840 -0.117 0.000 0.755 464 L CB -0.951 41.055 42.059 -0.089 0.000 0.889 464 L HN 0.323 nan 8.230 nan 0.000 0.432 465 Q N -0.823 118.936 119.800 -0.068 0.000 1.948 465 Q HA -0.260 4.080 4.340 0.000 0.000 0.205 465 Q C 1.892 177.866 176.000 -0.043 0.000 0.992 465 Q CA 2.429 58.203 55.803 -0.049 0.000 0.849 465 Q CB -0.272 28.445 28.738 -0.035 0.000 0.918 465 Q HN 0.564 nan 8.270 nan 0.000 0.421 466 D N -0.002 120.381 120.400 -0.029 0.000 2.092 466 D HA -0.126 4.514 4.640 0.000 0.000 0.193 466 D C 1.826 178.114 176.300 -0.020 0.000 0.994 466 D CA 1.545 55.537 54.000 -0.013 0.000 0.828 466 D CB 0.009 40.812 40.800 0.005 0.000 0.963 466 D HN 0.273 nan 8.370 nan 0.000 0.450 467 K N -0.532 119.849 120.400 -0.031 0.000 2.262 467 K HA 0.152 4.473 4.320 0.000 0.000 0.200 467 K C 1.986 178.482 176.600 -0.172 0.000 1.049 467 K CA 0.355 56.637 56.287 -0.009 0.000 0.979 467 K CB 0.570 33.138 32.500 0.114 0.000 0.773 467 K HN 0.178 nan 8.250 nan 0.000 0.474 468 I N -0.223 120.126 120.570 -0.369 0.000 2.834 468 I HA -0.143 4.027 4.170 0.000 0.000 0.239 468 I C 2.122 177.982 176.117 -0.427 0.000 1.073 468 I CA 0.349 61.251 61.300 -0.664 0.000 1.459 468 I CB -0.319 37.229 38.000 -0.754 0.000 1.288 468 I HN -0.192 nan 8.210 nan 0.000 0.455 469 V N 1.555 121.397 119.914 -0.121 0.000 2.220 469 V HA -0.291 3.829 4.120 0.000 0.000 0.246 469 V C 2.432 178.591 176.094 0.108 0.000 1.049 469 V CA 2.045 64.415 62.300 0.118 0.000 1.003 469 V CB -0.884 30.978 31.823 0.065 0.000 0.634 469 V HN 0.354 nan 8.190 nan 0.000 0.444 470 K N -0.200 120.218 120.400 0.031 0.000 2.007 470 K HA -0.185 4.135 4.320 0.000 0.000 0.206 470 K C 2.298 178.922 176.600 0.041 0.000 1.047 470 K CA 1.749 58.064 56.287 0.046 0.000 0.937 470 K CB -0.177 32.335 32.500 0.020 0.000 0.718 470 K HN 0.569 nan 8.250 nan 0.000 0.438 471 E N 1.061 121.259 120.200 -0.004 0.000 2.051 471 E HA -0.181 4.169 4.350 0.000 0.000 0.189 471 E C 1.948 178.538 176.600 -0.017 0.000 0.979 471 E CA 1.117 57.521 56.400 0.006 0.000 0.803 471 E CB 0.218 29.927 29.700 0.016 0.000 0.761 471 E HN -0.047 nan 8.360 nan 0.000 0.451 472 K N -0.378 119.928 120.400 -0.158 0.000 2.243 472 K HA 0.030 4.350 4.320 0.000 0.000 0.201 472 K C 0.566 177.030 176.600 -0.226 0.000 1.051 472 K CA 0.916 57.036 56.287 -0.278 0.000 0.970 472 K CB 0.066 32.242 32.500 -0.540 0.000 0.755 472 K HN 0.167 nan 8.250 nan 0.000 0.465 473 F N 0.109 120.134 119.950 0.126 0.000 2.708 473 F HA 0.380 4.907 4.527 0.000 0.000 0.300 473 F C 0.556 176.496 175.800 0.233 0.000 1.118 473 F CA -0.320 57.818 58.000 0.230 0.000 1.307 473 F CB 0.489 39.623 39.000 0.223 0.000 0.986 473 F HN -0.009 nan 8.300 nan 0.000 0.522 474 A N 0.821 123.816 122.820 0.292 0.000 2.715 474 A HA -0.288 4.032 4.320 0.000 0.000 0.301 474 A C 0.436 178.135 177.584 0.192 0.000 1.515 474 A CA 0.799 52.958 52.037 0.203 0.000 0.816 474 A CB -2.023 17.093 19.000 0.194 0.000 1.004 474 A HN 0.514 nan 8.150 nan 0.000 0.483 475 M N -1.150 118.568 119.600 0.196 0.000 2.249 475 M HA 0.312 4.792 4.480 0.000 0.000 0.351 475 M C 1.424 177.772 176.300 0.081 0.000 1.180 475 M CA -0.197 55.199 55.300 0.160 0.000 1.127 475 M CB 1.373 34.064 32.600 0.151 0.000 1.546 475 M HN 0.123 nan 8.290 nan 0.000 0.461 476 V N 1.597 121.546 119.914 0.058 0.000 2.490 476 V HA 0.140 4.260 4.120 0.000 0.000 0.238 476 V C 0.773 176.876 176.094 0.016 0.000 1.056 476 V CA 1.034 63.333 62.300 -0.002 0.000 1.075 476 V CB 0.280 32.056 31.823 -0.077 0.000 0.746 476 V HN 0.901 nan 8.190 nan 0.000 0.479 477 A N 2.705 125.547 122.820 0.036 0.000 3.056 477 A HA 0.554 4.874 4.320 0.000 0.000 0.328 477 A C -2.545 175.045 177.584 0.009 0.000 1.233 477 A CA -1.343 50.716 52.037 0.036 0.000 0.965 477 A CB -0.276 18.765 19.000 0.069 0.000 1.123 477 A HN 0.339 nan 8.150 nan 0.000 0.502 478 P HA 0.299 nan 4.420 nan 0.000 0.275 478 P C -1.139 176.134 177.300 -0.045 0.000 1.227 478 P CA 0.137 63.209 63.100 -0.046 0.000 0.781 478 P CB 1.483 33.171 31.700 -0.020 0.000 0.906 479 D N 1.966 122.310 120.400 -0.094 0.000 2.542 479 D HA 0.291 4.931 4.640 0.000 0.000 0.252 479 D C -0.663 175.590 176.300 -0.079 0.000 1.222 479 D CA -0.245 53.730 54.000 -0.042 0.000 0.895 479 D CB 2.271 43.099 40.800 0.046 0.000 1.207 479 D HN 0.062 nan 8.370 nan 0.000 0.558 480 V N 2.510 122.384 119.914 -0.067 0.000 2.555 480 V HA 0.469 4.589 4.120 0.000 0.000 0.302 480 V C -0.034 176.014 176.094 -0.076 0.000 1.038 480 V CA -0.716 61.533 62.300 -0.083 0.000 0.887 480 V CB 1.825 33.591 31.823 -0.095 0.000 0.991 480 V HN 0.496 nan 8.190 nan 0.000 0.434 481 Q N 3.631 123.391 119.800 -0.066 0.000 2.495 481 Q HA 0.812 5.152 4.340 0.000 0.000 0.287 481 Q C -1.384 174.587 176.000 -0.048 0.000 1.078 481 Q CA -0.956 54.817 55.803 -0.050 0.000 0.793 481 Q CB 2.590 31.317 28.738 -0.018 0.000 1.459 481 Q HN 0.605 nan 8.270 nan 0.000 0.422 482 I N 1.364 121.916 120.570 -0.031 0.000 2.321 482 I HA 0.213 4.383 4.170 0.000 0.000 0.291 482 I C 0.060 176.172 176.117 -0.007 0.000 0.998 482 I CA -0.808 60.481 61.300 -0.019 0.000 1.227 482 I CB 1.427 39.428 38.000 0.001 0.000 1.368 482 I HN 0.613 nan 8.210 nan 0.000 0.466 483 E N 5.221 125.414 120.200 -0.012 0.000 2.676 483 E HA -0.036 4.314 4.350 0.000 0.000 0.318 483 E C 0.070 176.671 176.600 0.001 0.000 1.514 483 E CA 0.102 56.498 56.400 -0.007 0.000 1.667 483 E CB -0.237 29.455 29.700 -0.014 0.000 1.336 483 E HN 0.607 nan 8.360 nan 0.000 0.492 484 D N -1.000 119.405 120.400 0.008 0.000 2.349 484 D HA 0.091 4.731 4.640 0.000 0.000 0.214 484 D C 1.248 177.556 176.300 0.012 0.000 1.063 484 D CA 0.276 54.284 54.000 0.013 0.000 0.847 484 D CB 0.401 41.214 40.800 0.022 0.000 0.933 484 D HN 0.240 nan 8.370 nan 0.000 0.513 485 G N 0.550 109.356 108.800 0.010 0.000 2.157 485 G HA2 -0.337 3.623 3.960 0.000 0.000 0.239 485 G HA3 -0.337 3.623 3.960 0.000 0.000 0.239 485 G C 0.973 175.881 174.900 0.012 0.000 0.982 485 G CA 0.544 45.649 45.100 0.009 0.000 0.650 485 G HN 0.508 nan 8.290 nan 0.000 0.527 486 K N -0.134 120.275 120.400 0.015 0.000 2.511 486 K HA 0.473 4.793 4.320 0.000 0.000 0.209 486 K C 1.548 178.159 176.600 0.020 0.000 1.301 486 K CA 1.435 57.733 56.287 0.018 0.000 0.967 486 K CB 0.232 32.747 32.500 0.024 0.000 1.109 486 K HN 1.631 nan 8.250 nan 0.000 0.561 487 G N 1.708 110.519 108.800 0.018 0.000 2.204 487 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 487 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 487 G C -0.306 174.607 174.900 0.021 0.000 1.062 487 G CA 0.331 45.441 45.100 0.017 0.000 0.798 487 G HN 0.269 nan 8.290 nan 0.000 0.496 488 T N 0.918 115.489 114.554 0.029 0.000 2.829 488 T HA 0.350 4.700 4.350 0.000 0.000 0.293 488 T C 1.123 175.829 174.700 0.011 0.000 0.970 488 T CA 0.301 62.428 62.100 0.044 0.000 1.168 488 T CB 0.969 69.884 68.868 0.079 0.000 0.911 488 T HN 0.362 nan 8.240 nan 0.000 0.535 489 I N 4.186 124.763 120.570 0.011 0.000 2.371 489 I HA 0.161 4.331 4.170 0.000 0.000 0.290 489 I C 1.056 177.112 176.117 -0.101 0.000 1.028 489 I CA -0.235 61.049 61.300 -0.026 0.000 1.345 489 I CB 1.086 39.087 38.000 0.001 0.000 1.407 489 I HN 0.641 nan 8.210 nan 0.000 0.501 490 L N 6.731 127.847 121.223 -0.179 0.000 2.347 490 L HA 0.348 4.688 4.340 0.000 0.000 0.196 490 L C 0.307 177.040 176.870 -0.227 0.000 1.072 490 L CA 0.636 55.266 54.840 -0.351 0.000 0.817 490 L CB 0.489 42.326 42.059 -0.370 0.000 1.029 490 L HN 0.450 nan 8.230 nan 0.000 0.478 491 I N -1.126 119.363 120.570 -0.134 0.000 2.608 491 I HA 0.234 4.404 4.170 0.000 0.000 0.295 491 I C -0.472 175.625 176.117 -0.033 0.000 1.049 491 I CA -0.307 60.945 61.300 -0.079 0.000 1.063 491 I CB 2.256 40.212 38.000 -0.074 0.000 1.248 491 I HN -0.098 nan 8.210 nan 0.000 0.424 492 S N 2.321 118.014 115.700 -0.011 0.000 2.526 492 S HA 0.354 4.824 4.470 0.000 0.000 0.293 492 S C 0.685 175.302 174.600 0.029 0.000 1.092 492 S CA -0.140 58.073 58.200 0.021 0.000 0.980 492 S CB 1.775 64.987 63.200 0.021 0.000 1.048 492 S HN 0.716 nan 8.310 nan 0.000 0.483 493 S N 2.427 118.163 115.700 0.059 0.000 2.436 493 S HA 0.128 4.598 4.470 0.000 0.000 0.228 493 S C 0.251 174.878 174.600 0.045 0.000 1.014 493 S CA 0.101 58.336 58.200 0.059 0.000 0.950 493 S CB -0.518 62.744 63.200 0.104 0.000 0.784 493 S HN 0.820 nan 8.310 nan 0.000 0.504 494 E N 2.504 122.730 120.200 0.043 0.000 2.129 494 E HA 0.155 4.505 4.350 0.000 0.000 0.283 494 E C -0.396 176.214 176.600 0.016 0.000 1.080 494 E CA -0.237 56.179 56.400 0.026 0.000 0.867 494 E CB 0.654 30.367 29.700 0.021 0.000 1.056 494 E HN 0.482 nan 8.360 nan 0.000 0.404 495 E N 1.741 121.947 120.200 0.010 0.000 2.529 495 E HA -0.038 4.313 4.350 0.000 0.000 0.259 495 E C 0.651 177.254 176.600 0.004 0.000 0.966 495 E CA 0.898 57.301 56.400 0.005 0.000 0.937 495 E CB 0.293 29.994 29.700 0.001 0.000 0.923 495 E HN 0.815 nan 8.360 nan 0.000 0.468 496 G N 4.132 112.934 108.800 0.004 0.000 2.797 496 G HA2 -0.211 3.749 3.960 0.000 0.000 0.195 496 G HA3 -0.211 3.749 3.960 0.000 0.000 0.195 496 G C -0.007 174.899 174.900 0.009 0.000 1.026 496 G CA 0.109 45.212 45.100 0.005 0.000 0.759 496 G HN 0.621 nan 8.290 nan 0.000 0.475 497 E N 0.900 121.107 120.200 0.011 0.000 3.105 497 E HA 0.497 4.847 4.350 0.000 0.000 0.219 497 E C 0.553 177.164 176.600 0.018 0.000 1.064 497 E CA 0.286 56.697 56.400 0.017 0.000 1.342 497 E CB 0.290 30.000 29.700 0.018 0.000 1.295 497 E HN 0.496 nan 8.360 nan 0.000 0.438 498 T N -2.595 111.968 114.554 0.015 0.000 3.521 498 T HA -0.088 4.262 4.350 0.000 0.000 0.284 498 T C 0.768 175.475 174.700 0.013 0.000 0.876 498 T CA -0.409 61.698 62.100 0.012 0.000 0.803 498 T CB -0.363 68.500 68.868 -0.009 0.000 1.232 498 T HN 0.177 nan 8.240 nan 0.000 0.814 499 E N 2.172 122.375 120.200 0.006 0.000 2.405 499 E HA 0.428 4.778 4.350 0.000 0.000 0.194 499 E C 1.189 177.789 176.600 0.000 0.000 1.149 499 E CA 0.608 57.004 56.400 -0.007 0.000 0.933 499 E CB -0.130 29.562 29.700 -0.013 0.000 1.028 499 E HN 0.710 nan 8.360 nan 0.000 0.487 500 A N 0.921 123.760 122.820 0.031 0.000 2.242 500 A HA 0.090 4.410 4.320 0.000 0.000 0.205 500 A C 1.343 178.989 177.584 0.104 0.000 1.353 500 A CA -0.264 51.804 52.037 0.052 0.000 1.005 500 A CB 0.293 19.328 19.000 0.057 0.000 1.127 500 A HN 0.062 nan 8.150 nan 0.000 0.498 501 N N 1.044 119.826 118.700 0.136 0.000 2.280 501 N HA -0.018 4.722 4.740 0.000 0.000 0.192 501 N C 0.791 176.408 175.510 0.178 0.000 1.109 501 N CA 0.131 53.331 53.050 0.249 0.000 0.855 501 N CB -0.204 38.454 38.487 0.285 0.000 0.974 501 N HN 0.387 nan 8.380 nan 0.000 0.482 502 N N 0.965 119.719 118.700 0.090 0.000 2.061 502 N HA -0.167 4.573 4.740 0.000 0.000 0.193 502 N C 1.195 176.806 175.510 0.169 0.000 1.030 502 N CA 1.200 54.290 53.050 0.068 0.000 0.856 502 N CB -0.421 38.051 38.487 -0.025 0.000 1.023 502 N HN 0.547 nan 8.380 nan 0.000 0.424 503 H N 0.194 119.303 119.070 0.064 0.000 2.548 503 H HA 0.132 4.688 4.556 0.000 0.000 0.268 503 H C 0.159 175.532 175.328 0.075 0.000 0.975 503 H CA -0.003 56.078 56.048 0.056 0.000 1.195 503 H CB 0.476 30.260 29.762 0.037 0.000 1.397 503 H HN 0.134 nan 8.280 nan 0.000 0.572 504 K N 1.636 122.177 120.400 0.235 0.000 2.237 504 K HA 0.109 4.429 4.320 0.000 0.000 0.270 504 K C 0.111 176.842 176.600 0.219 0.000 1.015 504 K CA -0.341 56.066 56.287 0.199 0.000 0.949 504 K CB 1.138 33.779 32.500 0.236 0.000 0.976 504 K HN -0.107 nan 8.250 nan 0.000 0.472 505 K N 1.353 121.847 120.400 0.158 0.000 2.138 505 K HA 0.134 4.454 4.320 0.000 0.000 0.251 505 K C 1.181 177.925 176.600 0.239 0.000 1.015 505 K CA 0.023 56.405 56.287 0.158 0.000 0.917 505 K CB 0.408 32.978 32.500 0.116 0.000 1.021 505 K HN 0.443 nan 8.250 nan 0.000 0.485 506 L N 0.560 121.897 121.223 0.190 0.000 2.217 506 L HA -0.158 4.182 4.340 0.000 0.000 0.211 506 L C 1.948 178.944 176.870 0.210 0.000 1.107 506 L CA 1.229 56.198 54.840 0.215 0.000 0.783 506 L CB -0.483 41.632 42.059 0.093 0.000 0.919 506 L HN 0.746 nan 8.230 nan 0.000 0.442 507 S N -0.574 115.206 115.700 0.134 0.000 2.419 507 S HA -0.209 4.261 4.470 0.000 0.000 0.233 507 S C 1.647 176.294 174.600 0.079 0.000 1.016 507 S CA 1.043 59.311 58.200 0.113 0.000 0.974 507 S CB -0.318 63.023 63.200 0.235 0.000 0.786 507 S HN 0.477 nan 8.310 nan 0.000 0.492 508 E N 0.342 120.560 120.200 0.030 0.000 2.204 508 E HA -0.045 4.305 4.350 0.000 0.000 0.195 508 E C 0.575 177.003 176.600 -0.287 0.000 0.990 508 E CA 1.064 57.360 56.400 -0.174 0.000 0.821 508 E CB -0.244 29.252 29.700 -0.340 0.000 0.750 508 E HN 0.727 nan 8.360 nan 0.000 0.477 509 F N -0.435 119.524 119.950 0.016 0.000 2.664 509 F HA 0.254 4.781 4.527 0.000 0.000 0.301 509 F C 1.513 177.316 175.800 0.005 0.000 1.126 509 F CA 0.408 58.413 58.000 0.010 0.000 1.373 509 F CB 0.603 39.607 39.000 0.008 0.000 1.042 509 F HN 0.010 nan 8.300 nan 0.000 0.535 510 G N 0.811 109.679 108.800 0.113 0.000 2.162 510 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 510 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 510 G C 0.364 175.305 174.900 0.067 0.000 0.976 510 G CA -0.212 44.932 45.100 0.073 0.000 0.655 510 G HN 0.340 nan 8.290 nan 0.000 0.533 511 I N 2.397 123.022 120.570 0.091 0.000 2.517 511 I HA 0.326 4.496 4.170 0.000 0.000 0.285 511 I C 1.112 177.226 176.117 -0.005 0.000 1.106 511 I CA -0.059 61.269 61.300 0.047 0.000 1.402 511 I CB 0.341 38.375 38.000 0.057 0.000 1.399 511 I HN 0.388 nan 8.210 nan 0.000 0.535 512 R N 4.413 124.902 120.500 -0.019 0.000 2.869 512 R HA 0.334 4.674 4.340 0.000 0.000 0.263 512 R C -0.795 175.488 176.300 -0.027 0.000 1.066 512 R CA -1.115 54.949 56.100 -0.061 0.000 0.960 512 R CB 0.412 30.686 30.300 -0.042 0.000 1.221 512 R HN 0.465 nan 8.270 nan 0.000 0.474 513 N N -0.313 118.375 118.700 -0.021 0.000 2.315 513 N HA 0.091 4.831 4.740 0.000 0.000 0.270 513 N C 0.935 176.462 175.510 0.028 0.000 1.329 513 N CA 2.341 55.417 53.050 0.043 0.000 0.860 513 N CB -0.037 38.499 38.487 0.082 0.000 1.095 513 N HN 0.870 nan 8.380 nan 0.000 0.487 514 G N 1.476 110.293 108.800 0.028 0.000 2.213 514 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 514 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 514 G C 0.211 175.118 174.900 0.012 0.000 0.992 514 G CA 0.130 45.242 45.100 0.019 0.000 0.632 514 G HN 0.712 nan 8.290 nan 0.000 0.511 515 S N 0.419 116.125 115.700 0.010 0.000 2.569 515 S HA 0.514 4.984 4.470 0.000 0.000 0.274 515 S C 0.607 175.207 174.600 -0.000 0.000 1.353 515 S CA 0.254 58.457 58.200 0.005 0.000 1.023 515 S CB 0.683 63.887 63.200 0.006 0.000 0.876 515 S HN 0.546 nan 8.310 nan 0.000 0.540 516 R N 1.131 121.628 120.500 -0.006 0.000 2.513 516 R HA 0.518 4.858 4.340 0.000 0.000 0.301 516 R C -1.135 175.149 176.300 -0.027 0.000 0.968 516 R CA -0.429 55.661 56.100 -0.017 0.000 0.872 516 R CB 1.106 31.395 30.300 -0.017 0.000 1.177 516 R HN 0.455 nan 8.270 nan 0.000 0.444 517 L N 2.200 123.399 121.223 -0.039 0.000 2.317 517 L HA 0.436 4.776 4.340 0.000 0.000 0.281 517 L C -0.093 176.732 176.870 -0.074 0.000 1.024 517 L CA -0.712 54.096 54.840 -0.054 0.000 0.810 517 L CB 1.874 43.899 42.059 -0.056 0.000 1.240 517 L HN 0.452 nan 8.230 nan 0.000 0.427 518 Q N 2.763 122.516 119.800 -0.078 0.000 2.431 518 Q HA 0.506 4.846 4.340 0.000 0.000 0.249 518 Q C -0.852 175.069 176.000 -0.131 0.000 1.025 518 Q CA -0.569 55.172 55.803 -0.102 0.000 0.835 518 Q CB 1.753 30.445 28.738 -0.075 0.000 1.207 518 Q HN 0.769 nan 8.270 nan 0.000 0.490 519 A N 4.012 126.725 122.820 -0.178 0.000 2.331 519 A HA 0.402 4.722 4.320 0.000 0.000 0.283 519 A C -0.520 176.880 177.584 -0.307 0.000 1.142 519 A CA -0.186 51.726 52.037 -0.208 0.000 0.812 519 A CB 0.659 19.540 19.000 -0.199 0.000 1.074 519 A HN 0.769 nan 8.150 nan 0.000 0.497 520 D N 1.091 121.290 120.400 -0.334 0.000 2.936 520 D HA 0.247 4.887 4.640 0.000 0.000 0.238 520 D C -1.818 174.117 176.300 -0.609 0.000 1.248 520 D CA -0.191 53.486 54.000 -0.537 0.000 0.903 520 D CB 1.843 42.263 40.800 -0.633 0.000 1.544 520 D HN 0.525 nan 8.370 nan 0.000 0.543 521 D N 3.681 123.773 120.400 -0.513 0.000 2.434 521 D HA 0.132 4.772 4.640 0.000 0.000 0.275 521 D C 0.975 177.119 176.300 -0.261 0.000 1.172 521 D CA -0.520 53.300 54.000 -0.300 0.000 0.916 521 D CB 0.173 40.959 40.800 -0.023 0.000 1.041 521 D HN 0.282 nan 8.370 nan 0.000 0.501 522 F N 1.140 121.113 119.950 0.038 0.000 2.192 522 F HA -0.199 4.328 4.527 0.000 0.000 0.301 522 F C 2.213 178.042 175.800 0.049 0.000 1.079 522 F CA 0.385 58.406 58.000 0.036 0.000 1.303 522 F CB -0.183 38.831 39.000 0.022 0.000 1.024 522 F HN 0.335 nan 8.300 nan 0.000 0.494 523 L N 0.554 121.894 121.223 0.195 0.000 2.042 523 L HA -0.223 4.117 4.340 0.000 0.000 0.210 523 L C 1.953 178.889 176.870 0.110 0.000 1.076 523 L CA 1.940 56.877 54.840 0.161 0.000 0.749 523 L CB -0.701 41.458 42.059 0.166 0.000 0.893 523 L HN 0.195 nan 8.230 nan 0.000 0.432 524 Q N -0.984 118.871 119.800 0.091 0.000 2.360 524 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 524 Q C 0.044 176.063 176.000 0.032 0.000 0.915 524 Q CA 0.530 56.346 55.803 0.021 0.000 0.943 524 Q CB 0.054 28.828 28.738 0.061 0.000 1.064 524 Q HN 0.531 nan 8.270 nan 0.000 0.511 525 D N 0.120 120.564 120.400 0.073 0.000 2.686 525 D HA -0.250 4.390 4.640 0.000 0.000 0.235 525 D C -1.449 174.912 176.300 0.102 0.000 1.160 525 D CA 0.552 54.603 54.000 0.085 0.000 0.645 525 D CB -0.901 39.937 40.800 0.063 0.000 1.039 525 D HN 0.323 nan 8.370 nan 0.000 0.423 526 Y N 0.021 120.263 120.300 -0.098 0.000 2.446 526 Y HA 0.648 5.198 4.550 0.000 0.000 0.345 526 Y C -0.651 175.158 175.900 -0.153 0.000 0.984 526 Y CA -0.991 57.039 58.100 -0.117 0.000 1.058 526 Y CB 2.077 40.468 38.460 -0.113 0.000 1.220 526 Y HN -0.039 nan 8.280 nan 0.000 0.455 527 T N 7.680 121.958 114.554 -0.460 0.000 3.050 527 T HA 0.417 4.767 4.350 0.000 0.000 0.310 527 T C -1.829 172.496 174.700 -0.627 0.000 0.978 527 T CA -0.418 61.378 62.100 -0.508 0.000 1.013 527 T CB 0.643 69.374 68.868 -0.229 0.000 1.000 527 T HN 0.551 nan 8.240 nan 0.000 0.447 528 L N 4.652 125.454 121.223 -0.702 0.000 2.329 528 L HA 0.719 5.059 4.340 0.000 0.000 0.279 528 L C -1.418 175.278 176.870 -0.290 0.000 1.014 528 L CA -0.797 53.742 54.840 -0.503 0.000 0.814 528 L CB 1.165 42.874 42.059 -0.583 0.000 1.257 528 L HN 0.585 nan 8.230 nan 0.000 0.424 529 L N 6.289 127.395 121.223 -0.196 0.000 2.287 529 L HA 0.504 4.844 4.340 0.000 0.000 0.287 529 L C -0.641 176.151 176.870 -0.130 0.000 1.022 529 L CA -0.376 54.382 54.840 -0.137 0.000 0.814 529 L CB 1.259 43.263 42.059 -0.091 0.000 1.217 529 L HN 0.530 nan 8.230 nan 0.000 0.420 530 I N 3.306 123.808 120.570 -0.113 0.000 2.330 530 I HA 0.225 4.395 4.170 0.000 0.000 0.286 530 I C -0.101 175.992 176.117 -0.040 0.000 1.025 530 I CA -0.456 60.793 61.300 -0.085 0.000 1.197 530 I CB 0.779 38.742 38.000 -0.062 0.000 1.358 530 I HN 0.538 nan 8.210 nan 0.000 0.467 531 N N 7.001 125.685 118.700 -0.027 0.000 2.420 531 N HA 0.226 4.966 4.740 0.000 0.000 0.262 531 N C -0.359 175.158 175.510 0.011 0.000 1.144 531 N CA -0.106 52.940 53.050 -0.007 0.000 0.952 531 N CB 1.305 39.790 38.487 -0.003 0.000 1.081 531 N HN 0.382 nan 8.380 nan 0.000 0.480 532 I N 3.804 124.382 120.570 0.013 0.000 2.371 532 I HA 0.277 4.447 4.170 0.000 0.000 0.290 532 I C 0.466 176.607 176.117 0.039 0.000 1.028 532 I CA -0.308 61.008 61.300 0.027 0.000 1.345 532 I CB 0.556 38.568 38.000 0.020 0.000 1.407 532 I HN 0.208 nan 8.210 nan 0.000 0.501 533 L N 5.998 127.252 121.223 0.052 0.000 2.362 533 L HA 0.337 4.677 4.340 0.000 0.000 0.275 533 L C -0.447 176.472 176.870 0.081 0.000 0.998 533 L CA -0.835 54.041 54.840 0.059 0.000 0.820 533 L CB 1.956 44.039 42.059 0.041 0.000 1.270 533 L HN 0.535 nan 8.230 nan 0.000 0.415 534 H N 2.318 121.381 119.070 -0.013 0.000 2.580 534 H HA 0.504 5.060 4.556 0.000 0.000 0.322 534 H C -0.797 174.526 175.328 -0.008 0.000 1.082 534 H CA 0.121 56.151 56.048 -0.030 0.000 1.383 534 H CB 1.417 31.139 29.762 -0.066 0.000 1.450 534 H HN 0.498 nan 8.280 nan 0.000 0.505 535 S N 3.159 118.491 115.700 -0.613 0.000 2.543 535 S HA 0.215 4.685 4.470 0.000 0.000 0.271 535 S C -0.146 174.186 174.600 -0.446 0.000 1.148 535 S CA -0.718 57.219 58.200 -0.438 0.000 0.914 535 S CB 1.170 64.266 63.200 -0.172 0.000 1.096 535 S HN 0.882 nan 8.310 nan 0.000 0.471 536 E N 1.286 121.309 120.200 -0.294 0.000 2.481 536 E HA 0.106 4.456 4.350 0.000 0.000 0.198 536 E C -0.607 175.955 176.600 -0.064 0.000 1.027 536 E CA 0.078 56.397 56.400 -0.136 0.000 0.900 536 E CB 0.321 29.995 29.700 -0.043 0.000 0.993 536 E HN 0.655 nan 8.360 nan 0.000 0.482 537 D N 0.700 121.058 120.400 -0.071 0.000 2.749 537 D HA 0.034 4.674 4.640 0.000 0.000 0.338 537 D C 0.760 177.034 176.300 -0.043 0.000 1.236 537 D CA -0.295 53.679 54.000 -0.044 0.000 0.845 537 D CB 0.410 41.189 40.800 -0.036 0.000 1.080 537 D HN -0.030 nan 8.370 nan 0.000 0.497 538 L N 0.494 121.692 121.223 -0.042 0.000 2.492 538 L HA 0.301 4.641 4.340 0.000 0.000 0.223 538 L C 1.299 178.144 176.870 -0.041 0.000 1.132 538 L CA 1.275 56.090 54.840 -0.041 0.000 0.850 538 L CB -1.147 40.891 42.059 -0.036 0.000 0.966 538 L HN 0.648 nan 8.230 nan 0.000 0.454 539 G N 0.003 108.783 108.800 -0.033 0.000 2.408 539 G HA2 -0.168 3.792 3.960 0.000 0.000 0.682 539 G HA3 -0.168 3.792 3.960 0.000 0.000 0.682 539 G C 0.651 175.536 174.900 -0.025 0.000 1.303 539 G CA -0.096 44.985 45.100 -0.032 0.000 0.966 539 G HN 0.122 nan 8.290 nan 0.000 0.560 540 K N -0.513 119.873 120.400 -0.023 0.000 1.975 540 K HA -0.153 4.167 4.320 0.000 0.000 0.225 540 K C 0.660 177.254 176.600 -0.010 0.000 1.050 540 K CA 2.122 58.400 56.287 -0.015 0.000 0.992 540 K CB -0.296 32.194 32.500 -0.016 0.000 0.738 540 K HN 0.719 nan 8.250 nan 0.000 0.446 541 D N 0.713 121.104 120.400 -0.016 0.000 2.634 541 D HA 0.230 4.870 4.640 0.000 0.000 0.318 541 D C -0.919 175.357 176.300 -0.039 0.000 1.226 541 D CA -0.515 53.477 54.000 -0.012 0.000 0.899 541 D CB 1.118 41.921 40.800 0.005 0.000 1.025 541 D HN 0.009 nan 8.370 nan 0.000 0.501 542 V N 1.320 121.204 119.914 -0.050 0.000 2.340 542 V HA 0.084 4.204 4.120 0.000 0.000 0.277 542 V C 1.112 177.166 176.094 -0.067 0.000 1.017 542 V CA -0.541 61.699 62.300 -0.100 0.000 0.820 542 V CB 1.360 33.118 31.823 -0.108 0.000 1.028 542 V HN 0.237 nan 8.190 nan 0.000 0.436 543 E N 3.285 123.458 120.200 -0.045 0.000 2.153 543 E HA -0.035 4.315 4.350 0.000 0.000 0.194 543 E C 0.236 176.949 176.600 0.187 0.000 0.988 543 E CA 1.456 57.908 56.400 0.086 0.000 0.811 543 E CB 0.289 30.098 29.700 0.182 0.000 0.746 543 E HN 0.744 nan 8.360 nan 0.000 0.466 544 F N -1.742 118.195 119.950 -0.021 0.000 2.779 544 F HA 0.609 5.136 4.527 0.000 0.000 0.316 544 F C -1.361 174.421 175.800 -0.029 0.000 1.164 544 F CA -1.193 56.793 58.000 -0.023 0.000 0.924 544 F CB 1.465 40.450 39.000 -0.025 0.000 1.348 544 F HN -0.386 nan 8.300 nan 0.000 0.467 545 E N 0.344 120.673 120.200 0.215 0.000 2.413 545 E HA 0.578 4.928 4.350 0.000 0.000 0.277 545 E C -1.933 174.789 176.600 0.203 0.000 0.958 545 E CA -1.183 55.261 56.400 0.073 0.000 0.779 545 E CB 3.293 32.995 29.700 0.002 0.000 1.278 545 E HN 0.525 nan 8.360 nan 0.000 0.456 546 V N 2.968 122.962 119.914 0.132 0.000 2.293 546 V HA 0.053 4.173 4.120 0.000 0.000 0.275 546 V C 1.279 177.417 176.094 0.072 0.000 1.021 546 V CA -0.267 62.120 62.300 0.145 0.000 0.815 546 V CB 0.871 32.791 31.823 0.161 0.000 1.025 546 V HN 0.663 nan 8.190 nan 0.000 0.448 547 V N 4.443 124.395 119.914 0.062 0.000 2.277 547 V HA -0.312 3.808 4.120 0.000 0.000 0.255 547 V C 2.508 178.617 176.094 0.024 0.000 1.074 547 V CA 3.005 65.326 62.300 0.034 0.000 1.058 547 V CB -1.173 30.669 31.823 0.030 0.000 0.656 547 V HN 0.956 nan 8.190 nan 0.000 0.449 548 G N -0.290 108.524 108.800 0.024 0.000 2.491 548 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 548 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 548 G C 0.617 175.526 174.900 0.015 0.000 1.180 548 G CA 1.123 46.231 45.100 0.014 0.000 0.774 548 G HN 0.559 nan 8.290 nan 0.000 0.562 549 D N 0.382 120.791 120.400 0.016 0.000 2.169 549 D HA 0.532 5.172 4.640 0.000 0.000 0.253 549 D C 0.717 177.020 176.300 0.005 0.000 1.257 549 D CA 0.930 54.938 54.000 0.012 0.000 0.976 549 D CB 0.315 41.122 40.800 0.011 0.000 1.195 549 D HN 0.483 nan 8.370 nan 0.000 0.534 550 A N 0.000 122.817 122.820 -0.005 0.000 2.254 550 A HA 0.000 4.320 4.320 0.000 0.000 0.244 550 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 550 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 550 A HN 0.000 nan 8.150 nan 0.000 0.486