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 1wze_1_B DATA FIRST_RESID 0 DATA SEQUENCE MKAPVRVAVT GAAGQIGYSL LFRIAAGEML GKDQPVILQL LGSERSFQAL DATA SEQUENCE EGVVMELEDC AFPLLAGLEA TDDPKVAFKD ADYALLVGAA PRKAGMERRD DATA SEQUENCE LLQVNGKIFT EQGRALAEVA KKDVKVLVVG NPANTNALIA YKNAPGLNPR DATA SEQUENCE NFTAMTRLDH NRAKAQLAKK TGTGVDRIRR MTVWGNHSST MFPDLFHAEV DATA SEQUENCE DXXXXGRPAL ELVXDMEWYE KVFIPTVAQR GAAIIQARGA SSAASAANAA DATA SEQUENCE IEHIRDWALG TPEGDWVSMA VPSQGEXYGI PEGIVYSFPV TAKDGAYRVV DATA SEQUENCE EGLEINEFAR KRMEITAQEL LDEMEQVKAL GLI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 0.001 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.600 32.600 0.001 0.000 1.302 1 K N 2.508 122.908 120.400 -0.000 0.000 2.350 1 K HA 0.500 4.820 4.320 0.000 0.000 0.279 1 K C -0.081 176.519 176.600 0.001 0.000 1.027 1 K CA 0.199 56.486 56.287 -0.000 0.000 0.969 1 K CB 1.093 33.593 32.500 -0.001 0.000 0.954 1 K HN 0.343 nan 8.250 nan 0.000 0.474 2 A N 4.821 127.642 122.820 0.002 0.000 2.445 2 A HA 0.244 4.564 4.320 0.000 0.000 0.242 2 A C -2.182 175.405 177.584 0.005 0.000 1.075 2 A CA -1.154 50.885 52.037 0.003 0.000 0.777 2 A CB -0.263 18.738 19.000 0.002 0.000 1.013 2 A HN 0.425 nan 8.150 nan 0.000 0.493 3 P HA 0.318 nan 4.420 nan 0.000 0.271 3 P C -0.503 176.807 177.300 0.018 0.000 1.218 3 P CA -0.137 62.967 63.100 0.007 0.000 0.780 3 P CB 0.793 32.496 31.700 0.006 0.000 0.901 4 V N 0.284 120.216 119.914 0.029 0.000 2.769 4 V HA 0.615 4.735 4.120 0.000 0.000 0.312 4 V C -0.176 175.956 176.094 0.063 0.000 1.058 4 V CA -1.129 61.209 62.300 0.063 0.000 0.952 4 V CB 2.028 33.935 31.823 0.141 0.000 1.019 4 V HN 0.299 nan 8.190 nan 0.000 0.445 5 R N 1.783 122.329 120.500 0.076 0.000 2.229 5 R HA 0.714 5.054 4.340 0.000 0.000 0.328 5 R C -1.278 175.091 176.300 0.114 0.000 1.009 5 R CA -0.545 55.596 56.100 0.069 0.000 0.864 5 R CB 1.858 32.189 30.300 0.052 0.000 1.085 5 R HN 0.666 nan 8.270 nan 0.000 0.453 6 V N 2.987 122.950 119.914 0.081 0.000 2.334 6 V HA 0.410 4.530 4.120 0.000 0.000 0.281 6 V C 0.051 176.195 176.094 0.082 0.000 1.016 6 V CA -0.796 61.558 62.300 0.089 0.000 0.832 6 V CB 1.400 33.223 31.823 0.000 0.000 0.999 6 V HN 0.890 nan 8.190 nan 0.000 0.439 7 A N 5.295 128.197 122.820 0.136 0.000 2.301 7 A HA 0.825 5.145 4.320 0.000 0.000 0.298 7 A C -0.549 177.135 177.584 0.168 0.000 1.185 7 A CA -0.386 51.760 52.037 0.182 0.000 0.830 7 A CB 1.001 20.231 19.000 0.384 0.000 1.112 7 A HN 0.702 nan 8.150 nan 0.000 0.508 8 V N 2.534 122.519 119.914 0.119 0.000 2.623 8 V HA 0.558 4.678 4.120 0.000 0.000 0.304 8 V C 0.397 176.543 176.094 0.086 0.000 1.054 8 V CA -0.212 62.147 62.300 0.097 0.000 0.882 8 V CB 1.834 33.679 31.823 0.036 0.000 1.002 8 V HN 1.141 nan 8.190 nan 0.000 0.424 9 T N 0.082 114.705 114.554 0.116 0.000 2.936 9 T HA 0.636 4.986 4.350 0.000 0.000 0.282 9 T C 1.055 175.791 174.700 0.062 0.000 1.003 9 T CA 0.120 62.266 62.100 0.077 0.000 1.005 9 T CB 1.505 70.439 68.868 0.111 0.000 1.097 9 T HN 2.053 nan 8.240 nan 0.000 0.532 10 G N -0.037 108.788 108.800 0.042 0.000 2.321 10 G HA2 -0.127 3.833 3.960 0.000 0.000 0.287 10 G HA3 -0.127 3.833 3.960 0.000 0.000 0.287 10 G C 0.987 175.915 174.900 0.046 0.000 1.018 10 G CA 0.314 45.442 45.100 0.047 0.000 0.855 10 G HN 1.506 nan 8.290 nan 0.000 0.507 11 A N -0.856 121.981 122.820 0.028 0.000 2.125 11 A HA 0.414 4.734 4.320 0.000 0.000 0.219 11 A C 2.475 180.081 177.584 0.038 0.000 1.156 11 A CA 1.931 53.981 52.037 0.022 0.000 0.671 11 A CB -0.179 18.812 19.000 -0.016 0.000 0.794 11 A HN 1.778 nan 8.150 nan 0.000 0.459 12 A N -0.767 122.070 122.820 0.030 0.000 2.308 12 A HA 0.519 4.839 4.320 0.000 0.000 0.217 12 A C 1.262 178.874 177.584 0.046 0.000 1.216 12 A CA 0.578 52.635 52.037 0.034 0.000 0.864 12 A CB -0.500 18.500 19.000 0.000 0.000 0.902 12 A HN 0.608 nan 8.150 nan 0.000 0.499 13 G N -1.604 107.233 108.800 0.062 0.000 2.543 13 G HA2 0.356 4.316 3.960 0.000 0.000 0.290 13 G HA3 0.356 4.316 3.960 0.000 0.000 0.290 13 G C 0.494 175.453 174.900 0.097 0.000 1.310 13 G CA -0.195 44.942 45.100 0.062 0.000 1.025 13 G HN 0.348 nan 8.290 nan 0.000 0.502 14 Q N -0.962 118.887 119.800 0.082 0.000 2.030 14 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 14 Q C 2.567 178.659 176.000 0.154 0.000 0.986 14 Q CA 1.256 57.127 55.803 0.113 0.000 0.843 14 Q CB -0.167 28.616 28.738 0.075 0.000 0.904 14 Q HN 0.580 nan 8.270 nan 0.000 0.420 15 I N 0.621 121.258 120.570 0.113 0.000 2.226 15 I HA -0.223 3.947 4.170 0.000 0.000 0.245 15 I C 2.378 178.567 176.117 0.119 0.000 1.100 15 I CA 1.197 62.558 61.300 0.102 0.000 1.374 15 I CB -0.716 37.328 38.000 0.073 0.000 1.057 15 I HN 0.323 nan 8.210 nan 0.000 0.413 16 G N -0.146 108.729 108.800 0.124 0.000 2.440 16 G HA2 -0.339 3.621 3.960 0.000 0.000 0.218 16 G HA3 -0.339 3.621 3.960 0.000 0.000 0.218 16 G C 1.622 176.635 174.900 0.188 0.000 1.154 16 G CA 0.660 45.831 45.100 0.119 0.000 0.767 16 G HN 0.329 nan 8.290 nan 0.000 0.552 17 Y N 1.805 122.178 120.300 0.121 0.000 2.274 17 Y HA -0.071 4.479 4.550 -0.000 0.000 0.290 17 Y C 2.874 178.939 175.900 0.276 0.000 1.145 17 Y CA 1.520 59.754 58.100 0.223 0.000 1.203 17 Y CB 0.096 38.647 38.460 0.150 0.000 0.984 17 Y HN 0.224 nan 8.280 nan 0.000 0.533 18 S N -0.820 114.996 115.700 0.194 0.000 2.503 18 S HA 0.007 4.477 4.470 0.000 0.000 0.217 18 S C 1.620 176.279 174.600 0.098 0.000 0.999 18 S CA 0.514 58.777 58.200 0.105 0.000 0.914 18 S CB -0.051 63.208 63.200 0.099 0.000 0.782 18 S HN 0.359 nan 8.310 nan 0.000 0.520 19 L N 1.932 123.210 121.223 0.092 0.000 2.121 19 L HA 0.266 4.606 4.340 0.000 0.000 0.200 19 L C 1.810 178.674 176.870 -0.009 0.000 1.077 19 L CA 1.450 56.313 54.840 0.038 0.000 0.766 19 L CB -0.784 41.291 42.059 0.027 0.000 0.931 19 L HN 0.203 nan 8.230 nan 0.000 0.452 20 L N -1.010 120.175 121.223 -0.064 0.000 2.051 20 L HA -0.280 4.060 4.340 0.000 0.000 0.214 20 L C 2.546 179.229 176.870 -0.312 0.000 1.076 20 L CA 1.730 56.429 54.840 -0.235 0.000 0.758 20 L CB -0.927 40.902 42.059 -0.384 0.000 0.890 20 L HN 0.223 nan 8.230 nan 0.000 0.433 21 F N -0.083 119.821 119.950 -0.076 0.000 2.186 21 F HA -0.121 4.407 4.527 0.000 0.000 0.299 21 F C 2.742 178.415 175.800 -0.212 0.000 1.090 21 F CA 1.059 59.041 58.000 -0.031 0.000 1.307 21 F CB -0.477 38.552 39.000 0.049 0.000 1.019 21 F HN -0.096 nan 8.300 nan 0.000 0.489 22 R N 0.145 120.651 120.500 0.010 0.000 2.115 22 R HA -0.046 4.294 4.340 0.000 0.000 0.226 22 R C 2.192 178.380 176.300 -0.187 0.000 1.100 22 R CA 1.148 57.197 56.100 -0.084 0.000 0.980 22 R CB -0.471 29.814 30.300 -0.025 0.000 0.875 22 R HN 0.335 nan 8.270 nan 0.000 0.445 23 I N 0.611 121.069 120.570 -0.187 0.000 2.202 23 I HA -0.223 3.947 4.170 0.000 0.000 0.242 23 I C 2.517 178.454 176.117 -0.299 0.000 1.091 23 I CA 1.190 62.365 61.300 -0.208 0.000 1.368 23 I CB -0.364 37.533 38.000 -0.172 0.000 1.058 23 I HN 0.158 nan 8.210 nan 0.000 0.410 24 A N 0.594 123.168 122.820 -0.410 0.000 2.019 24 A HA -0.078 4.242 4.320 0.000 0.000 0.219 24 A C 2.380 179.431 177.584 -0.888 0.000 1.164 24 A CA 1.605 53.308 52.037 -0.556 0.000 0.644 24 A CB -0.608 18.081 19.000 -0.520 0.000 0.805 24 A HN 0.445 nan 8.150 nan 0.000 0.449 25 A N -1.927 120.306 122.820 -0.978 0.000 2.167 25 A HA 0.389 4.709 4.320 0.000 0.000 0.214 25 A C 1.838 179.238 177.584 -0.307 0.000 1.151 25 A CA 1.318 52.918 52.037 -0.728 0.000 0.735 25 A CB -0.745 17.993 19.000 -0.437 0.000 0.802 25 A HN 1.833 nan 8.150 nan 0.000 0.467 26 G N -0.860 107.779 108.800 -0.268 0.000 2.159 26 G HA2 -0.235 3.725 3.960 0.000 0.000 0.227 26 G HA3 -0.235 3.725 3.960 0.000 0.000 0.227 26 G C 0.469 175.293 174.900 -0.126 0.000 0.986 26 G CA 0.467 45.469 45.100 -0.164 0.000 0.651 26 G HN 0.567 nan 8.290 nan 0.000 0.523 27 E N -0.782 119.341 120.200 -0.129 0.000 2.347 27 E HA 0.134 4.484 4.350 0.000 0.000 0.196 27 E C 2.267 178.818 176.600 -0.082 0.000 1.008 27 E CA 1.011 57.359 56.400 -0.086 0.000 0.852 27 E CB 0.029 29.687 29.700 -0.070 0.000 0.783 27 E HN 0.690 nan 8.360 nan 0.000 0.505 28 M N -0.077 119.454 119.600 -0.115 0.000 2.412 28 M HA 0.048 4.528 4.480 0.000 0.000 0.263 28 M C 1.217 177.430 176.300 -0.145 0.000 1.122 28 M CA 1.105 56.332 55.300 -0.121 0.000 1.179 28 M CB 0.600 33.107 32.600 -0.156 0.000 1.335 28 M HN 0.022 nan 8.290 nan 0.000 0.465 29 L N 0.322 121.441 121.223 -0.173 0.000 2.808 29 L HA 0.469 4.809 4.340 0.000 0.000 0.246 29 L C 0.100 176.911 176.870 -0.099 0.000 1.153 29 L CA -0.173 54.565 54.840 -0.170 0.000 0.956 29 L CB 0.624 42.526 42.059 -0.261 0.000 1.270 29 L HN 0.493 nan 8.230 nan 0.000 0.528 30 G N 0.275 109.026 108.800 -0.082 0.000 2.742 30 G HA2 -0.134 3.826 3.960 0.000 0.000 0.686 30 G HA3 -0.134 3.826 3.960 0.000 0.000 0.686 30 G C 0.019 174.886 174.900 -0.055 0.000 1.220 30 G CA -0.856 44.211 45.100 -0.055 0.000 0.783 30 G HN -0.089 nan 8.290 nan 0.000 0.646 31 K N 0.467 120.843 120.400 -0.040 0.000 2.515 31 K HA -0.017 4.303 4.320 0.000 0.000 0.196 31 K C 1.630 178.215 176.600 -0.025 0.000 1.038 31 K CA 1.508 57.774 56.287 -0.034 0.000 0.967 31 K CB 0.105 32.593 32.500 -0.020 0.000 0.780 31 K HN 0.784 nan 8.250 nan 0.000 0.483 32 D N -0.933 119.452 120.400 -0.024 0.000 2.398 32 D HA -0.046 4.594 4.640 0.000 0.000 0.210 32 D C 0.202 176.491 176.300 -0.019 0.000 1.094 32 D CA -0.071 53.919 54.000 -0.016 0.000 0.839 32 D CB 0.120 40.913 40.800 -0.011 0.000 0.963 32 D HN -0.139 nan 8.370 nan 0.000 0.506 33 Q N 1.599 121.380 119.800 -0.032 0.000 2.431 33 Q HA 0.400 4.740 4.340 0.000 0.000 0.249 33 Q C -2.752 173.223 176.000 -0.042 0.000 1.025 33 Q CA -2.191 53.591 55.803 -0.034 0.000 0.835 33 Q CB 1.763 30.473 28.738 -0.046 0.000 1.207 33 Q HN -0.110 nan 8.270 nan 0.000 0.490 34 P HA 0.047 nan 4.420 nan 0.000 0.269 34 P C -1.200 176.082 177.300 -0.031 0.000 1.209 34 P CA -0.207 62.879 63.100 -0.024 0.000 0.776 34 P CB 0.779 32.474 31.700 -0.008 0.000 0.876 35 V N 0.732 120.622 119.914 -0.040 0.000 2.876 35 V HA 0.613 4.733 4.120 0.000 0.000 0.312 35 V C -0.726 175.351 176.094 -0.027 0.000 1.085 35 V CA -0.848 61.426 62.300 -0.043 0.000 0.945 35 V CB 2.123 33.894 31.823 -0.086 0.000 1.017 35 V HN 0.276 nan 8.190 nan 0.000 0.428 36 I N 4.544 125.106 120.570 -0.012 0.000 2.354 36 I HA 0.410 4.580 4.170 0.000 0.000 0.286 36 I C -0.497 175.616 176.117 -0.007 0.000 1.007 36 I CA -0.412 60.885 61.300 -0.005 0.000 1.167 36 I CB 1.608 39.613 38.000 0.009 0.000 1.320 36 I HN 0.481 nan 8.210 nan 0.000 0.458 37 L N 7.163 128.372 121.223 -0.023 0.000 2.281 37 L HA 0.332 4.672 4.340 0.000 0.000 0.285 37 L C -0.107 176.753 176.870 -0.017 0.000 1.074 37 L CA -0.285 54.537 54.840 -0.030 0.000 0.817 37 L CB 0.599 42.618 42.059 -0.067 0.000 1.168 37 L HN 0.543 nan 8.230 nan 0.000 0.434 38 Q N 5.918 125.719 119.800 0.002 0.000 2.394 38 Q HA 0.495 4.835 4.340 0.000 0.000 0.259 38 Q C -1.175 174.820 176.000 -0.007 0.000 1.021 38 Q CA -0.423 55.382 55.803 0.003 0.000 0.805 38 Q CB 2.050 30.805 28.738 0.029 0.000 1.226 38 Q HN 0.561 nan 8.270 nan 0.000 0.476 39 L N 3.301 124.505 121.223 -0.033 0.000 2.282 39 L HA 0.483 4.823 4.340 0.000 0.000 0.288 39 L C -0.591 176.248 176.870 -0.052 0.000 1.033 39 L CA -0.971 53.842 54.840 -0.044 0.000 0.807 39 L CB 0.786 42.802 42.059 -0.071 0.000 1.209 39 L HN 0.373 nan 8.230 nan 0.000 0.423 40 L N 2.785 123.976 121.223 -0.054 0.000 2.295 40 L HA 0.872 5.212 4.340 0.000 0.000 0.285 40 L C 0.073 176.930 176.870 -0.022 0.000 1.035 40 L CA 0.289 55.090 54.840 -0.065 0.000 0.806 40 L CB 1.510 43.480 42.059 -0.149 0.000 1.214 40 L HN 0.616 nan 8.230 nan 0.000 0.426 41 G N 2.191 111.004 108.800 0.022 0.000 2.706 41 G HA2 0.521 4.481 3.960 0.000 0.000 0.297 41 G HA3 0.521 4.481 3.960 0.000 0.000 0.297 41 G C -1.107 173.850 174.900 0.094 0.000 1.403 41 G CA -0.183 44.942 45.100 0.042 0.000 0.954 41 G HN 0.826 nan 8.290 nan 0.000 0.500 42 S N -0.194 115.546 115.700 0.067 0.000 2.589 42 S HA 0.137 4.607 4.470 0.000 0.000 0.265 42 S C 1.363 176.028 174.600 0.108 0.000 1.342 42 S CA 0.458 58.696 58.200 0.062 0.000 1.005 42 S CB 1.297 64.519 63.200 0.038 0.000 0.909 42 S HN 0.910 nan 8.310 nan 0.000 0.555 43 E N 0.645 120.885 120.200 0.066 0.000 2.204 43 E HA -0.222 4.128 4.350 0.000 0.000 0.195 43 E C 1.860 178.508 176.600 0.079 0.000 0.990 43 E CA 0.832 57.266 56.400 0.056 0.000 0.821 43 E CB -0.226 29.468 29.700 -0.009 0.000 0.750 43 E HN 0.610 nan 8.360 nan 0.000 0.477 44 R N 1.127 121.662 120.500 0.059 0.000 2.235 44 R HA -0.004 4.336 4.340 0.000 0.000 0.213 44 R C 1.806 178.144 176.300 0.064 0.000 1.059 44 R CA 1.404 57.535 56.100 0.051 0.000 0.997 44 R CB 0.042 30.362 30.300 0.033 0.000 0.884 44 R HN 0.355 nan 8.270 nan 0.000 0.462 45 S N -1.998 113.752 115.700 0.084 0.000 2.603 45 S HA 0.066 4.536 4.470 0.000 0.000 0.232 45 S C 1.357 176.006 174.600 0.083 0.000 1.016 45 S CA -0.627 57.613 58.200 0.066 0.000 0.976 45 S CB -0.336 62.887 63.200 0.039 0.000 0.921 45 S HN 0.244 nan 8.310 nan 0.000 0.516 46 F N 2.843 122.791 119.950 -0.004 0.000 2.202 46 F HA -0.103 4.424 4.527 0.000 0.000 0.301 46 F C 2.563 178.364 175.800 0.002 0.000 1.082 46 F CA 2.048 60.045 58.000 -0.004 0.000 1.313 46 F CB -0.145 38.849 39.000 -0.010 0.000 1.024 46 F HN 0.366 nan 8.300 nan 0.000 0.495 47 Q N 0.049 119.947 119.800 0.163 0.000 2.016 47 Q HA -0.195 4.145 4.340 0.000 0.000 0.200 47 Q C 2.356 178.355 176.000 -0.001 0.000 0.978 47 Q CA 1.611 57.468 55.803 0.090 0.000 0.833 47 Q CB -0.387 28.401 28.738 0.082 0.000 0.895 47 Q HN 0.431 nan 8.270 nan 0.000 0.427 48 A N 0.804 123.620 122.820 -0.007 0.000 1.933 48 A HA -0.167 4.153 4.320 0.000 0.000 0.218 48 A C 1.989 179.541 177.584 -0.053 0.000 1.175 48 A CA 1.246 53.269 52.037 -0.024 0.000 0.628 48 A CB -0.717 18.272 19.000 -0.019 0.000 0.814 48 A HN 0.497 nan 8.150 nan 0.000 0.444 49 L N 0.501 121.653 121.223 -0.120 0.000 2.042 49 L HA -0.172 4.168 4.340 0.000 0.000 0.210 49 L C 2.138 178.877 176.870 -0.217 0.000 1.076 49 L CA 2.405 57.130 54.840 -0.192 0.000 0.749 49 L CB -0.774 41.078 42.059 -0.346 0.000 0.893 49 L HN 0.539 nan 8.230 nan 0.000 0.432 50 E N -0.817 119.220 120.200 -0.272 0.000 2.204 50 E HA -0.166 4.184 4.350 0.000 0.000 0.195 50 E C 2.048 178.611 176.600 -0.063 0.000 0.990 50 E CA 0.866 57.157 56.400 -0.181 0.000 0.821 50 E CB -0.430 29.203 29.700 -0.112 0.000 0.750 50 E HN 0.702 nan 8.360 nan 0.000 0.477 51 G N 1.081 109.862 108.800 -0.031 0.000 2.408 51 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 51 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 51 G C 1.746 176.695 174.900 0.082 0.000 1.150 51 G CA 0.482 45.597 45.100 0.025 0.000 0.776 51 G HN 0.125 nan 8.290 nan 0.000 0.542 52 V N 0.559 120.526 119.914 0.088 0.000 2.515 52 V HA -0.122 3.998 4.120 0.000 0.000 0.250 52 V C 2.956 179.093 176.094 0.072 0.000 1.058 52 V CA 1.099 63.507 62.300 0.180 0.000 1.064 52 V CB -0.172 31.747 31.823 0.158 0.000 0.675 52 V HN 0.226 nan 8.190 nan 0.000 0.461 53 V N -0.298 119.609 119.914 -0.011 0.000 2.343 53 V HA -0.318 3.802 4.120 0.000 0.000 0.247 53 V C 2.388 178.487 176.094 0.008 0.000 1.051 53 V CA 2.317 64.594 62.300 -0.038 0.000 1.036 53 V CB -0.522 31.259 31.823 -0.070 0.000 0.654 53 V HN 0.465 nan 8.190 nan 0.000 0.451 54 M N -0.887 118.732 119.600 0.032 0.000 2.132 54 M HA -0.173 4.307 4.480 0.000 0.000 0.263 54 M C 2.215 178.564 176.300 0.082 0.000 1.065 54 M CA 1.746 57.073 55.300 0.044 0.000 1.122 54 M CB -0.539 32.085 32.600 0.040 0.000 1.365 54 M HN 0.375 nan 8.290 nan 0.000 0.411 55 E N 0.559 120.852 120.200 0.155 0.000 2.110 55 E HA -0.166 4.184 4.350 0.000 0.000 0.193 55 E C 2.073 178.866 176.600 0.321 0.000 0.988 55 E CA 1.086 57.635 56.400 0.248 0.000 0.804 55 E CB -0.212 29.729 29.700 0.402 0.000 0.745 55 E HN 0.511 nan 8.360 nan 0.000 0.458 56 L N 0.989 122.346 121.223 0.224 0.000 2.017 56 L HA -0.209 4.131 4.340 0.000 0.000 0.208 56 L C 2.317 179.223 176.870 0.059 0.000 1.073 56 L CA 1.331 56.229 54.840 0.097 0.000 0.745 56 L CB -0.325 41.660 42.059 -0.123 0.000 0.894 56 L HN 0.103 nan 8.230 nan 0.000 0.432 57 E N -0.172 120.047 120.200 0.031 0.000 2.110 57 E HA -0.220 4.130 4.350 0.000 0.000 0.193 57 E C 1.325 177.904 176.600 -0.035 0.000 0.988 57 E CA 1.152 57.553 56.400 0.002 0.000 0.804 57 E CB -0.123 29.581 29.700 0.006 0.000 0.745 57 E HN 0.459 nan 8.360 nan 0.000 0.458 58 D N -0.238 120.152 120.400 -0.018 0.000 2.378 58 D HA -0.053 4.587 4.640 0.000 0.000 0.227 58 D C 1.068 177.287 176.300 -0.135 0.000 1.012 58 D CA 0.439 54.409 54.000 -0.049 0.000 0.905 58 D CB -0.088 40.705 40.800 -0.012 0.000 0.895 58 D HN 0.214 nan 8.370 nan 0.000 0.532 59 C N 0.030 119.178 119.300 -0.253 0.000 2.673 59 C HA 0.449 4.909 4.460 0.000 0.000 0.264 59 C C 1.379 176.006 174.990 -0.605 0.000 1.304 59 C CA 0.017 58.690 59.018 -0.574 0.000 1.727 59 C CB -0.873 26.155 27.740 -1.186 0.000 1.932 59 C HN 0.445 nan 8.230 nan 0.000 0.563 60 A N 0.368 122.983 122.820 -0.342 0.000 2.610 60 A HA -0.224 4.096 4.320 0.000 0.000 0.299 60 A C -0.107 177.402 177.584 -0.124 0.000 1.487 60 A CA 0.389 52.322 52.037 -0.173 0.000 0.743 60 A CB -2.338 16.591 19.000 -0.118 0.000 1.070 60 A HN 0.468 nan 8.150 nan 0.000 0.439 61 F N 0.606 120.564 119.950 0.013 0.000 2.472 61 F HA 0.316 4.843 4.527 -0.000 0.000 0.364 61 F C 0.045 175.843 175.800 -0.002 0.000 1.090 61 F CA -0.944 57.059 58.000 0.006 0.000 1.188 61 F CB 0.491 39.491 39.000 -0.000 0.000 1.105 61 F HN 0.242 nan 8.300 nan 0.000 0.536 62 P HA -0.121 nan 4.420 nan 0.000 0.222 62 P C 1.184 178.529 177.300 0.075 0.000 1.147 62 P CA 1.309 64.471 63.100 0.103 0.000 0.790 62 P CB 0.399 32.146 31.700 0.078 0.000 0.780 63 L N -1.485 119.782 121.223 0.072 0.000 2.567 63 L HA 0.123 4.463 4.340 0.000 0.000 0.225 63 L C 1.123 177.997 176.870 0.007 0.000 1.119 63 L CA -0.330 54.518 54.840 0.013 0.000 0.871 63 L CB -0.230 41.805 42.059 -0.040 0.000 1.036 63 L HN -0.050 nan 8.230 nan 0.000 0.459 64 L N 1.046 122.300 121.223 0.053 0.000 2.401 64 L HA 0.221 4.561 4.340 0.000 0.000 0.283 64 L C 1.228 178.117 176.870 0.032 0.000 1.151 64 L CA 0.131 54.994 54.840 0.039 0.000 0.942 64 L CB 0.635 42.755 42.059 0.103 0.000 1.283 64 L HN -0.001 nan 8.230 nan 0.000 0.442 65 A N 3.328 126.156 122.820 0.013 0.000 2.169 65 A HA 0.577 4.897 4.320 0.000 0.000 0.212 65 A C 0.967 178.557 177.584 0.011 0.000 1.153 65 A CA 0.715 52.760 52.037 0.013 0.000 0.756 65 A CB -0.332 18.673 19.000 0.007 0.000 0.813 65 A HN 0.714 nan 8.150 nan 0.000 0.471 66 G N -1.369 107.435 108.800 0.007 0.000 2.732 66 G HA2 0.520 4.480 3.960 0.000 0.000 0.296 66 G HA3 0.520 4.480 3.960 0.000 0.000 0.296 66 G C -2.000 172.899 174.900 -0.002 0.000 1.448 66 G CA -0.397 44.706 45.100 0.005 0.000 0.911 66 G HN 0.601 nan 8.290 nan 0.000 0.528 67 L N 0.626 121.847 121.223 -0.003 0.000 2.596 67 L HA 0.767 5.107 4.340 0.000 0.000 0.265 67 L C -0.898 175.965 176.870 -0.012 0.000 0.962 67 L CA -0.601 54.230 54.840 -0.015 0.000 0.891 67 L CB 1.951 43.999 42.059 -0.017 0.000 1.248 67 L HN 0.725 nan 8.230 nan 0.000 0.410 68 E N 4.104 124.295 120.200 -0.015 0.000 2.278 68 E HA 0.805 5.155 4.350 0.000 0.000 0.272 68 E C -1.721 174.870 176.600 -0.015 0.000 0.890 68 E CA -0.692 55.706 56.400 -0.004 0.000 0.770 68 E CB 1.904 31.611 29.700 0.011 0.000 1.212 68 E HN 0.795 nan 8.360 nan 0.000 0.415 69 A N 3.200 126.011 122.820 -0.015 0.000 2.324 69 A HA 0.751 5.071 4.320 0.000 0.000 0.330 69 A C -0.389 177.280 177.584 0.141 0.000 1.165 69 A CA -0.320 51.688 52.037 -0.048 0.000 0.813 69 A CB 1.958 20.794 19.000 -0.273 0.000 1.197 69 A HN 0.538 nan 8.150 nan 0.000 0.484 70 T N -0.694 113.976 114.554 0.193 0.000 2.792 70 T HA 0.470 4.820 4.350 0.000 0.000 0.303 70 T C -0.885 173.969 174.700 0.256 0.000 1.310 70 T CA 0.176 62.447 62.100 0.286 0.000 1.007 70 T CB 1.543 70.457 68.868 0.076 0.000 1.335 70 T HN 0.719 nan 8.240 nan 0.000 0.504 71 D N 0.369 120.843 120.400 0.123 0.000 2.433 71 D HA 0.162 4.802 4.640 0.000 0.000 0.211 71 D C -0.201 176.076 176.300 -0.039 0.000 1.114 71 D CA -0.155 53.873 54.000 0.046 0.000 0.837 71 D CB 0.390 41.168 40.800 -0.036 0.000 0.984 71 D HN 0.376 nan 8.370 nan 0.000 0.505 72 D N 1.074 121.438 120.400 -0.059 0.000 2.349 72 D HA 0.245 4.885 4.640 0.000 0.000 0.232 72 D C -1.822 174.377 176.300 -0.169 0.000 1.071 72 D CA -2.242 51.704 54.000 -0.090 0.000 0.832 72 D CB 2.530 43.292 40.800 -0.064 0.000 1.086 72 D HN -0.220 nan 8.370 nan 0.000 0.504 73 P HA -0.104 nan 4.420 nan 0.000 0.218 73 P C 0.856 177.960 177.300 -0.326 0.000 1.148 73 P CA 1.247 64.085 63.100 -0.436 0.000 0.822 73 P CB 0.356 31.925 31.700 -0.219 0.000 0.784 74 K N -0.968 119.376 120.400 -0.094 0.000 2.288 74 K HA -0.015 4.305 4.320 0.000 0.000 0.201 74 K C 1.717 178.311 176.600 -0.009 0.000 1.048 74 K CA 0.829 57.121 56.287 0.008 0.000 0.956 74 K CB -0.340 32.175 32.500 0.025 0.000 0.746 74 K HN 0.092 nan 8.250 nan 0.000 0.461 75 V N 0.859 120.734 119.914 -0.066 0.000 2.426 75 V HA -0.084 4.036 4.120 0.000 0.000 0.242 75 V C 2.268 178.327 176.094 -0.058 0.000 1.036 75 V CA 1.678 63.953 62.300 -0.041 0.000 1.044 75 V CB -0.320 31.481 31.823 -0.036 0.000 0.688 75 V HN 0.258 nan 8.190 nan 0.000 0.462 76 A N -0.088 122.630 122.820 -0.170 0.000 1.940 76 A HA -0.166 4.154 4.320 0.000 0.000 0.219 76 A C 1.819 179.379 177.584 -0.039 0.000 1.176 76 A CA 1.826 53.747 52.037 -0.192 0.000 0.631 76 A CB -0.593 18.166 19.000 -0.401 0.000 0.814 76 A HN 0.507 nan 8.150 nan 0.000 0.446 77 F N -0.164 119.797 119.950 0.019 0.000 2.765 77 F HA 0.246 4.773 4.527 -0.000 0.000 0.302 77 F C 0.953 176.760 175.800 0.010 0.000 1.111 77 F CA -0.546 57.463 58.000 0.016 0.000 1.359 77 F CB -0.523 38.492 39.000 0.025 0.000 1.097 77 F HN 0.088 nan 8.300 nan 0.000 0.577 78 K N 1.851 122.348 120.400 0.161 0.000 2.453 78 K HA -0.096 4.224 4.320 0.000 0.000 0.280 78 K C 0.163 176.808 176.600 0.076 0.000 1.045 78 K CA 0.453 56.798 56.287 0.097 0.000 1.059 78 K CB -0.005 32.528 32.500 0.056 0.000 0.901 78 K HN 0.171 nan 8.250 nan 0.000 0.475 79 D N 1.044 121.477 120.400 0.055 0.000 2.955 79 D HA -0.224 4.416 4.640 0.000 0.000 0.226 79 D C -0.387 175.924 176.300 0.019 0.000 1.178 79 D CA 1.303 55.319 54.000 0.026 0.000 0.808 79 D CB -1.221 39.591 40.800 0.020 0.000 1.099 79 D HN 0.686 nan 8.370 nan 0.000 0.421 80 A N 0.398 123.242 122.820 0.039 0.000 2.511 80 A HA 0.112 4.432 4.320 0.000 0.000 0.242 80 A C 1.222 178.766 177.584 -0.066 0.000 1.069 80 A CA 0.368 52.422 52.037 0.028 0.000 0.763 80 A CB 0.490 19.537 19.000 0.078 0.000 1.001 80 A HN 0.062 nan 8.150 nan 0.000 0.498 81 D N -0.097 120.255 120.400 -0.080 0.000 2.338 81 D HA 0.120 4.760 4.640 0.000 0.000 0.208 81 D C -0.692 175.233 176.300 -0.624 0.000 0.997 81 D CA 1.382 55.205 54.000 -0.296 0.000 0.880 81 D CB 0.244 40.931 40.800 -0.188 0.000 0.980 81 D HN 0.628 nan 8.370 nan 0.000 0.509 82 Y N -0.289 119.936 120.300 -0.124 0.000 2.534 82 Y HA 0.546 5.096 4.550 0.000 0.000 0.345 82 Y C -0.572 175.273 175.900 -0.092 0.000 1.031 82 Y CA -1.272 56.740 58.100 -0.146 0.000 1.022 82 Y CB 2.302 40.686 38.460 -0.126 0.000 1.292 82 Y HN -0.226 nan 8.280 nan 0.000 0.459 83 A N 2.829 125.669 122.820 0.034 0.000 2.414 83 A HA 0.744 5.064 4.320 0.000 0.000 0.286 83 A C -2.090 175.526 177.584 0.054 0.000 1.073 83 A CA -0.532 51.516 52.037 0.018 0.000 0.727 83 A CB 0.487 19.362 19.000 -0.208 0.000 1.215 83 A HN 0.569 nan 8.150 nan 0.000 0.430 84 L N 3.318 124.605 121.223 0.106 0.000 2.283 84 L HA 0.373 4.713 4.340 0.000 0.000 0.281 84 L C -0.221 176.732 176.870 0.137 0.000 1.033 84 L CA 0.213 55.113 54.840 0.099 0.000 0.848 84 L CB 1.027 43.128 42.059 0.071 0.000 1.226 84 L HN 0.639 nan 8.230 nan 0.000 0.429 85 L N 4.262 125.584 121.223 0.165 0.000 2.375 85 L HA 0.183 4.523 4.340 0.000 0.000 0.276 85 L C 1.001 178.004 176.870 0.221 0.000 1.162 85 L CA -0.245 54.738 54.840 0.239 0.000 0.991 85 L CB 0.328 42.610 42.059 0.371 0.000 1.315 85 L HN 0.472 nan 8.230 nan 0.000 0.431 86 V N 1.392 121.402 119.914 0.160 0.000 2.825 86 V HA 0.055 4.175 4.120 0.000 0.000 0.246 86 V C 1.558 177.740 176.094 0.147 0.000 1.068 86 V CA 0.686 63.065 62.300 0.132 0.000 1.088 86 V CB 0.009 31.886 31.823 0.090 0.000 0.733 86 V HN 0.797 nan 8.190 nan 0.000 0.468 87 G N 0.177 109.054 108.800 0.127 0.000 2.361 87 G HA2 0.544 4.504 3.960 0.000 0.000 0.260 87 G HA3 0.544 4.504 3.960 0.000 0.000 0.260 87 G C -0.309 174.669 174.900 0.129 0.000 1.261 87 G CA 0.830 45.989 45.100 0.097 0.000 0.897 87 G HN 0.593 nan 8.290 nan 0.000 0.499 88 A N 1.799 124.711 122.820 0.154 0.000 2.524 88 A HA 0.924 5.244 4.320 0.000 0.000 0.289 88 A C 0.385 178.054 177.584 0.141 0.000 1.248 88 A CA -0.161 52.016 52.037 0.233 0.000 0.712 88 A CB 0.538 19.740 19.000 0.337 0.000 1.312 88 A HN 2.062 nan 8.150 nan 0.000 0.441 89 A N 1.628 124.544 122.820 0.159 0.000 2.567 89 A HA 0.498 4.818 4.320 0.000 0.000 0.240 89 A C -1.629 176.002 177.584 0.079 0.000 1.053 89 A CA -0.251 51.847 52.037 0.101 0.000 0.755 89 A CB -0.921 18.141 19.000 0.103 0.000 0.978 89 A HN 0.583 nan 8.150 nan 0.000 0.507 90 P HA 0.180 nan 4.420 nan 0.000 0.274 90 P C -0.565 176.760 177.300 0.042 0.000 1.256 90 P CA -0.565 62.563 63.100 0.047 0.000 0.795 90 P CB 0.560 32.282 31.700 0.036 0.000 1.038 91 R N 1.818 122.339 120.500 0.036 0.000 2.280 91 R HA 0.259 4.599 4.340 0.000 0.000 0.326 91 R C -0.119 176.195 176.300 0.023 0.000 1.080 91 R CA -0.304 55.814 56.100 0.030 0.000 1.002 91 R CB -0.626 29.691 30.300 0.028 0.000 1.136 91 R HN 0.510 nan 8.270 nan 0.000 0.509 92 K N 1.593 122.006 120.400 0.022 0.000 2.207 92 K HA 0.452 4.772 4.320 0.000 0.000 0.255 92 K C 0.728 177.337 176.600 0.015 0.000 0.941 92 K CA -0.303 55.995 56.287 0.017 0.000 0.825 92 K CB 1.649 34.159 32.500 0.018 0.000 1.119 92 K HN 0.377 nan 8.250 nan 0.000 0.430 93 A N 3.260 126.087 122.820 0.012 0.000 1.892 93 A HA -0.162 4.158 4.320 0.000 0.000 0.218 93 A C 1.845 179.435 177.584 0.010 0.000 1.188 93 A CA 2.317 54.360 52.037 0.010 0.000 0.631 93 A CB -1.247 17.758 19.000 0.008 0.000 0.822 93 A HN 0.959 nan 8.150 nan 0.000 0.447 94 G N -1.382 107.424 108.800 0.010 0.000 2.403 94 G HA2 0.033 3.993 3.960 0.000 0.000 0.216 94 G HA3 0.033 3.993 3.960 0.000 0.000 0.216 94 G C 0.842 175.749 174.900 0.012 0.000 1.154 94 G CA 0.785 45.891 45.100 0.010 0.000 0.784 94 G HN 0.452 nan 8.290 nan 0.000 0.538 95 M N 2.014 121.623 119.600 0.015 0.000 2.620 95 M HA 0.123 4.603 4.480 0.000 0.000 0.378 95 M C 0.331 176.641 176.300 0.017 0.000 1.764 95 M CA -0.096 55.215 55.300 0.018 0.000 1.103 95 M CB -0.313 32.300 32.600 0.022 0.000 2.145 95 M HN 0.362 nan 8.290 nan 0.000 0.473 96 E N 2.925 123.135 120.200 0.016 0.000 2.239 96 E HA 0.271 4.621 4.350 0.000 0.000 0.261 96 E C 0.742 177.352 176.600 0.015 0.000 1.016 96 E CA -0.787 55.621 56.400 0.013 0.000 0.882 96 E CB 1.043 30.749 29.700 0.010 0.000 1.190 96 E HN 0.706 nan 8.360 nan 0.000 0.415 97 R N 1.714 122.221 120.500 0.012 0.000 2.264 97 R HA -0.263 4.077 4.340 0.000 0.000 0.223 97 R C 2.197 178.506 176.300 0.015 0.000 1.090 97 R CA 2.701 58.808 56.100 0.012 0.000 0.857 97 R CB -0.664 29.640 30.300 0.007 0.000 0.835 97 R HN 0.631 nan 8.270 nan 0.000 0.428 98 R N 0.039 120.546 120.500 0.012 0.000 2.170 98 R HA -0.188 4.152 4.340 0.000 0.000 0.242 98 R C 1.735 178.047 176.300 0.019 0.000 1.145 98 R CA 2.160 58.269 56.100 0.014 0.000 0.984 98 R CB -0.690 29.616 30.300 0.010 0.000 0.869 98 R HN 0.571 nan 8.270 nan 0.000 0.455 99 D N 0.550 120.962 120.400 0.019 0.000 2.123 99 D HA -0.165 4.475 4.640 0.000 0.000 0.200 99 D C 2.027 178.346 176.300 0.031 0.000 0.976 99 D CA 0.846 54.859 54.000 0.022 0.000 0.831 99 D CB -0.026 40.786 40.800 0.019 0.000 0.974 99 D HN 0.329 nan 8.370 nan 0.000 0.469 100 L N 0.406 121.649 121.223 0.033 0.000 2.131 100 L HA -0.154 4.186 4.340 0.000 0.000 0.210 100 L C 2.398 179.301 176.870 0.056 0.000 1.092 100 L CA 0.754 55.621 54.840 0.045 0.000 0.759 100 L CB -0.157 41.926 42.059 0.041 0.000 0.903 100 L HN 0.034 nan 8.230 nan 0.000 0.435 101 L N -0.310 120.939 121.223 0.043 0.000 2.141 101 L HA -0.187 4.153 4.340 0.000 0.000 0.209 101 L C 2.591 179.493 176.870 0.053 0.000 1.094 101 L CA 1.605 56.472 54.840 0.044 0.000 0.763 101 L CB -0.560 41.515 42.059 0.026 0.000 0.908 101 L HN 0.350 nan 8.230 nan 0.000 0.437 102 Q N -1.204 118.623 119.800 0.045 0.000 2.123 102 Q HA -0.084 4.256 4.340 0.000 0.000 0.199 102 Q C 2.299 178.332 176.000 0.055 0.000 0.966 102 Q CA 1.529 57.358 55.803 0.043 0.000 0.845 102 Q CB -0.340 28.416 28.738 0.031 0.000 0.907 102 Q HN 0.422 nan 8.270 nan 0.000 0.439 103 V N 2.207 122.156 119.914 0.059 0.000 2.307 103 V HA -0.224 3.896 4.120 0.000 0.000 0.245 103 V C 1.954 178.108 176.094 0.099 0.000 1.045 103 V CA 1.646 63.984 62.300 0.063 0.000 1.024 103 V CB -0.571 31.287 31.823 0.058 0.000 0.651 103 V HN 0.343 nan 8.190 nan 0.000 0.449 104 N N 0.758 119.548 118.700 0.150 0.000 2.309 104 N HA -0.108 4.632 4.740 0.000 0.000 0.182 104 N C 1.876 177.573 175.510 0.311 0.000 1.018 104 N CA 1.503 54.730 53.050 0.296 0.000 0.876 104 N CB -0.439 38.221 38.487 0.289 0.000 0.972 104 N HN 0.548 nan 8.380 nan 0.000 0.434 105 G N 1.156 110.057 108.800 0.168 0.000 2.418 105 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 105 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 105 G C 1.619 176.589 174.900 0.116 0.000 1.158 105 G CA 0.687 45.865 45.100 0.130 0.000 0.771 105 G HN 0.314 nan 8.290 nan 0.000 0.545 106 K N -0.150 120.300 120.400 0.084 0.000 2.031 106 K HA 0.011 4.331 4.320 0.000 0.000 0.205 106 K C 2.438 179.052 176.600 0.024 0.000 1.049 106 K CA 0.616 56.932 56.287 0.048 0.000 0.939 106 K CB -0.152 32.367 32.500 0.030 0.000 0.717 106 K HN 0.150 nan 8.250 nan 0.000 0.438 107 I N 0.938 121.503 120.570 -0.009 0.000 2.127 107 I HA -0.260 3.910 4.170 0.000 0.000 0.241 107 I C 2.095 178.043 176.117 -0.281 0.000 1.075 107 I CA 1.664 62.854 61.300 -0.182 0.000 1.334 107 I CB -1.089 36.712 38.000 -0.332 0.000 1.040 107 I HN 0.125 nan 8.210 nan 0.000 0.405 108 F N 0.714 120.713 119.950 0.081 0.000 2.558 108 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 108 F C 2.576 178.417 175.800 0.069 0.000 1.119 108 F CA 0.808 58.862 58.000 0.091 0.000 1.451 108 F CB -1.003 38.041 39.000 0.072 0.000 1.091 108 F HN 0.000 nan 8.300 nan 0.000 0.563 109 T N -0.754 113.892 114.554 0.154 0.000 2.770 109 T HA -0.176 4.174 4.350 0.000 0.000 0.263 109 T C 1.925 176.675 174.700 0.084 0.000 1.039 109 T CA 1.354 63.511 62.100 0.095 0.000 1.142 109 T CB -0.176 68.730 68.868 0.063 0.000 0.868 109 T HN 0.306 nan 8.240 nan 0.000 0.435 110 E N 0.822 121.061 120.200 0.064 0.000 2.077 110 E HA -0.172 4.178 4.350 0.000 0.000 0.193 110 E C 2.243 178.917 176.600 0.124 0.000 0.989 110 E CA 1.057 57.496 56.400 0.067 0.000 0.800 110 E CB 0.022 29.740 29.700 0.031 0.000 0.746 110 E HN 0.535 nan 8.360 nan 0.000 0.452 111 Q N -0.666 119.218 119.800 0.139 0.000 2.172 111 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 111 Q C 2.185 178.331 176.000 0.244 0.000 0.964 111 Q CA 0.975 56.960 55.803 0.303 0.000 0.855 111 Q CB -0.011 28.887 28.738 0.267 0.000 0.918 111 Q HN 0.359 nan 8.270 nan 0.000 0.444 112 G N 1.212 110.137 108.800 0.207 0.000 2.418 112 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 112 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 112 G C 1.409 176.404 174.900 0.158 0.000 1.158 112 G CA 0.370 45.592 45.100 0.204 0.000 0.771 112 G HN 0.177 nan 8.290 nan 0.000 0.545 113 R N 0.496 121.073 120.500 0.128 0.000 2.081 113 R HA 0.047 4.387 4.340 0.000 0.000 0.235 113 R C 3.024 179.404 176.300 0.135 0.000 1.131 113 R CA 1.087 57.252 56.100 0.108 0.000 0.960 113 R CB -0.383 29.966 30.300 0.083 0.000 0.856 113 R HN 0.348 nan 8.270 nan 0.000 0.436 114 A N 1.421 124.354 122.820 0.189 0.000 1.902 114 A HA -0.129 4.191 4.320 0.000 0.000 0.217 114 A C 2.210 179.942 177.584 0.246 0.000 1.181 114 A CA 1.134 53.323 52.037 0.253 0.000 0.623 114 A CB -0.550 18.691 19.000 0.402 0.000 0.818 114 A HN 0.160 nan 8.150 nan 0.000 0.443 115 L N -0.738 120.581 121.223 0.159 0.000 2.012 115 L HA -0.226 4.114 4.340 0.000 0.000 0.210 115 L C 3.090 180.008 176.870 0.078 0.000 1.073 115 L CA 1.225 56.066 54.840 0.002 0.000 0.748 115 L CB -0.530 41.459 42.059 -0.118 0.000 0.891 115 L HN 0.437 nan 8.230 nan 0.000 0.431 116 A N -0.774 122.120 122.820 0.123 0.000 1.972 116 A HA -0.239 4.081 4.320 0.000 0.000 0.219 116 A C 2.280 179.914 177.584 0.082 0.000 1.169 116 A CA 1.828 53.931 52.037 0.110 0.000 0.635 116 A CB -0.400 18.666 19.000 0.109 0.000 0.810 116 A HN 0.497 nan 8.150 nan 0.000 0.446 117 E N -0.381 119.873 120.200 0.089 0.000 2.060 117 E HA -0.076 4.274 4.350 0.000 0.000 0.189 117 E C 1.731 178.373 176.600 0.070 0.000 0.974 117 E CA 1.603 58.048 56.400 0.074 0.000 0.808 117 E CB 0.082 29.828 29.700 0.077 0.000 0.768 117 E HN 0.531 nan 8.360 nan 0.000 0.453 118 V N -2.516 117.453 119.914 0.091 0.000 3.635 118 V HA 0.498 4.618 4.120 0.000 0.000 0.266 118 V C 0.780 176.919 176.094 0.076 0.000 1.316 118 V CA 0.109 62.460 62.300 0.084 0.000 1.060 118 V CB 0.306 32.191 31.823 0.103 0.000 0.820 118 V HN 0.192 nan 8.190 nan 0.000 0.447 119 A N 1.137 123.999 122.820 0.070 0.000 2.259 119 A HA 0.558 4.878 4.320 0.000 0.000 0.278 119 A C 0.380 177.959 177.584 -0.008 0.000 1.107 119 A CA -0.531 51.523 52.037 0.028 0.000 0.828 119 A CB 0.210 19.194 19.000 -0.026 0.000 1.111 119 A HN 0.297 nan 8.150 nan 0.000 0.498 120 K N 0.120 120.494 120.400 -0.043 0.000 2.436 120 K HA 0.027 4.347 4.320 0.000 0.000 0.275 120 K C 0.623 177.185 176.600 -0.064 0.000 0.999 120 K CA -0.008 56.243 56.287 -0.061 0.000 0.980 120 K CB 0.629 33.068 32.500 -0.103 0.000 0.919 120 K HN 0.566 nan 8.250 nan 0.000 0.484 121 K N 1.150 121.524 120.400 -0.044 0.000 2.152 121 K HA -0.160 4.160 4.320 0.000 0.000 0.206 121 K C 0.893 177.461 176.600 -0.053 0.000 1.048 121 K CA 1.390 57.660 56.287 -0.028 0.000 0.933 121 K CB -0.107 32.385 32.500 -0.015 0.000 0.721 121 K HN 0.496 nan 8.250 nan 0.000 0.447 122 D N -0.028 120.314 120.400 -0.095 0.000 2.460 122 D HA -0.006 4.634 4.640 0.000 0.000 0.229 122 D C -0.829 175.331 176.300 -0.234 0.000 1.170 122 D CA -0.151 53.768 54.000 -0.135 0.000 0.827 122 D CB 0.120 40.838 40.800 -0.137 0.000 0.973 122 D HN -0.159 nan 8.370 nan 0.000 0.496 123 V N 1.227 121.003 119.914 -0.230 0.000 2.599 123 V HA 0.038 4.158 4.120 0.000 0.000 0.300 123 V C -0.121 175.732 176.094 -0.401 0.000 1.034 123 V CA 0.027 62.128 62.300 -0.331 0.000 1.115 123 V CB 0.529 32.195 31.823 -0.263 0.000 0.934 123 V HN 0.002 nan 8.190 nan 0.000 0.485 124 K N 5.654 125.713 120.400 -0.569 0.000 2.253 124 K HA 0.529 4.849 4.320 0.000 0.000 0.277 124 K C -0.823 175.583 176.600 -0.323 0.000 1.053 124 K CA -0.105 55.804 56.287 -0.631 0.000 0.892 124 K CB 1.541 33.318 32.500 -1.205 0.000 1.102 124 K HN 0.563 nan 8.250 nan 0.000 0.469 125 V N 4.306 124.136 119.914 -0.140 0.000 2.483 125 V HA 0.488 4.608 4.120 0.000 0.000 0.295 125 V C -0.855 175.369 176.094 0.216 0.000 1.035 125 V CA -1.073 61.163 62.300 -0.107 0.000 0.896 125 V CB 1.437 32.906 31.823 -0.591 0.000 0.986 125 V HN 0.512 nan 8.190 nan 0.000 0.447 126 L N 5.934 127.251 121.223 0.157 0.000 2.376 126 L HA 0.687 5.027 4.340 0.000 0.000 0.275 126 L C -0.687 176.213 176.870 0.050 0.000 0.987 126 L CA -0.117 54.780 54.840 0.095 0.000 0.828 126 L CB 1.925 43.987 42.059 0.006 0.000 1.249 126 L HN 0.419 nan 8.230 nan 0.000 0.409 127 V N 6.509 126.448 119.914 0.042 0.000 2.383 127 V HA 0.316 4.436 4.120 0.000 0.000 0.275 127 V C 0.719 176.806 176.094 -0.011 0.000 1.036 127 V CA -0.209 62.136 62.300 0.075 0.000 0.889 127 V CB 1.272 33.134 31.823 0.065 0.000 0.985 127 V HN 0.764 nan 8.190 nan 0.000 0.459 128 V N 3.702 123.634 119.914 0.029 0.000 2.908 128 V HA 0.241 4.361 4.120 0.000 0.000 0.240 128 V C 1.583 177.694 176.094 0.029 0.000 1.117 128 V CA 0.879 63.169 62.300 -0.016 0.000 1.133 128 V CB -0.016 31.804 31.823 -0.005 0.000 0.857 128 V HN 0.915 nan 8.190 nan 0.000 0.478 129 G N 2.177 111.049 108.800 0.120 0.000 2.272 129 G HA2 0.033 3.993 3.960 0.000 0.000 0.247 129 G HA3 0.033 3.993 3.960 0.000 0.000 0.247 129 G C -0.125 174.830 174.900 0.091 0.000 1.272 129 G CA 0.005 45.201 45.100 0.160 0.000 0.921 129 G HN 0.301 nan 8.290 nan 0.000 0.495 130 N N 2.290 121.043 118.700 0.088 0.000 2.513 130 N HA 0.276 5.016 4.740 0.000 0.000 0.274 130 N C -2.261 173.274 175.510 0.043 0.000 1.189 130 N CA -1.126 51.962 53.050 0.063 0.000 0.975 130 N CB 1.586 40.130 38.487 0.095 0.000 1.157 130 N HN 0.296 nan 8.380 nan 0.000 0.465 131 P HA 0.116 nan 4.420 nan 0.000 0.280 131 P C 0.098 177.360 177.300 -0.063 0.000 1.300 131 P CA -0.135 62.960 63.100 -0.007 0.000 0.785 131 P CB 0.629 32.319 31.700 -0.017 0.000 0.874 132 A N 5.722 128.532 122.820 -0.016 0.000 1.869 132 A HA -0.312 4.008 4.320 0.000 0.000 0.218 132 A C 1.929 179.469 177.584 -0.074 0.000 1.203 132 A CA 2.455 54.456 52.037 -0.061 0.000 0.638 132 A CB -1.559 17.420 19.000 -0.034 0.000 0.831 132 A HN 0.464 nan 8.150 nan 0.000 0.450 133 N N -0.561 118.128 118.700 -0.019 0.000 2.069 133 N HA -0.101 4.639 4.740 0.000 0.000 0.191 133 N C 1.650 177.150 175.510 -0.017 0.000 1.031 133 N CA 2.107 55.159 53.050 0.004 0.000 0.852 133 N CB -0.772 37.727 38.487 0.020 0.000 1.018 133 N HN 0.516 nan 8.380 nan 0.000 0.423 134 T N 0.611 115.132 114.554 -0.055 0.000 2.904 134 T HA 0.023 4.373 4.350 0.000 0.000 0.267 134 T C 1.399 175.996 174.700 -0.171 0.000 1.059 134 T CA 0.658 62.711 62.100 -0.079 0.000 1.137 134 T CB -0.195 68.636 68.868 -0.060 0.000 0.879 134 T HN 0.223 nan 8.240 nan 0.000 0.467 135 N N 1.699 120.212 118.700 -0.310 0.000 2.166 135 N HA 0.018 4.758 4.740 0.000 0.000 0.186 135 N C 2.090 177.312 175.510 -0.480 0.000 1.019 135 N CA 1.218 53.845 53.050 -0.704 0.000 0.856 135 N CB -0.516 37.138 38.487 -1.388 0.000 0.993 135 N HN 0.415 nan 8.380 nan 0.000 0.426 136 A N 0.922 123.615 122.820 -0.212 0.000 1.933 136 A HA -0.089 4.231 4.320 0.000 0.000 0.218 136 A C 2.226 179.858 177.584 0.080 0.000 1.175 136 A CA 0.943 53.016 52.037 0.061 0.000 0.628 136 A CB -0.661 18.429 19.000 0.150 0.000 0.814 136 A HN 0.253 nan 8.150 nan 0.000 0.444 137 L N -0.059 121.141 121.223 -0.039 0.000 2.017 137 L HA -0.132 4.208 4.340 0.000 0.000 0.208 137 L C 2.106 178.707 176.870 -0.449 0.000 1.073 137 L CA 1.724 56.404 54.840 -0.267 0.000 0.745 137 L CB -0.385 41.584 42.059 -0.149 0.000 0.894 137 L HN 0.333 nan 8.230 nan 0.000 0.432 138 I N 0.205 120.640 120.570 -0.226 0.000 2.226 138 I HA -0.268 3.902 4.170 0.000 0.000 0.245 138 I C 2.703 178.748 176.117 -0.119 0.000 1.100 138 I CA 1.459 62.672 61.300 -0.145 0.000 1.374 138 I CB -1.980 36.014 38.000 -0.010 0.000 1.057 138 I HN 0.395 nan 8.210 nan 0.000 0.413 139 A N 1.372 124.180 122.820 -0.020 0.000 1.851 139 A HA -0.271 4.049 4.320 0.000 0.000 0.216 139 A C 2.348 179.733 177.584 -0.331 0.000 1.195 139 A CA 2.136 54.206 52.037 0.055 0.000 0.622 139 A CB -1.409 17.817 19.000 0.376 0.000 0.831 139 A HN 0.553 nan 8.150 nan 0.000 0.444 140 Y N -0.427 119.440 120.300 -0.721 0.000 2.293 140 Y HA -0.019 4.531 4.550 -0.000 0.000 0.291 140 Y C 1.794 177.406 175.900 -0.480 0.000 1.137 140 Y CA 1.473 58.875 58.100 -1.164 0.000 1.202 140 Y CB -0.394 37.484 38.460 -0.971 0.000 0.990 140 Y HN 0.058 nan 8.280 nan 0.000 0.537 141 K N 0.721 120.724 120.400 -0.662 0.000 2.209 141 K HA -0.085 4.235 4.320 0.000 0.000 0.204 141 K C 0.799 177.294 176.600 -0.174 0.000 1.048 141 K CA 0.946 56.997 56.287 -0.394 0.000 0.940 141 K CB -0.354 31.868 32.500 -0.463 0.000 0.729 141 K HN 0.525 nan 8.250 nan 0.000 0.451 142 N N 0.129 118.731 118.700 -0.165 0.000 2.276 142 N HA 0.055 4.795 4.740 0.000 0.000 0.212 142 N C -0.239 175.251 175.510 -0.034 0.000 1.127 142 N CA 0.088 53.099 53.050 -0.066 0.000 0.834 142 N CB 0.890 39.362 38.487 -0.025 0.000 1.014 142 N HN -0.003 nan 8.380 nan 0.000 0.491 143 A N 1.554 124.331 122.820 -0.072 0.000 2.956 143 A HA 0.280 4.600 4.320 0.000 0.000 0.294 143 A C -2.403 175.197 177.584 0.027 0.000 0.993 143 A CA -1.042 50.993 52.037 -0.002 0.000 1.032 143 A CB 0.305 19.302 19.000 -0.005 0.000 1.129 143 A HN -0.057 nan 8.150 nan 0.000 0.505 144 P HA 0.301 nan 4.420 nan 0.000 0.269 144 P C 0.908 178.240 177.300 0.053 0.000 1.209 144 P CA 1.681 64.807 63.100 0.042 0.000 0.776 144 P CB 1.207 32.925 31.700 0.030 0.000 0.876 145 G N 1.293 110.127 108.800 0.056 0.000 2.218 145 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 145 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 145 G C -0.263 174.680 174.900 0.072 0.000 0.994 145 G CA -0.317 44.816 45.100 0.054 0.000 0.637 145 G HN 0.483 nan 8.290 nan 0.000 0.505 146 L N 0.809 122.096 121.223 0.106 0.000 2.362 146 L HA 0.412 4.752 4.340 0.000 0.000 0.271 146 L C 0.506 177.471 176.870 0.157 0.000 1.002 146 L CA -0.883 54.051 54.840 0.156 0.000 0.818 146 L CB 1.909 44.142 42.059 0.290 0.000 1.298 146 L HN 0.294 nan 8.230 nan 0.000 0.420 147 N N 3.162 121.942 118.700 0.133 0.000 2.414 147 N HA -0.001 4.739 4.740 0.000 0.000 0.268 147 N C -1.824 173.780 175.510 0.157 0.000 1.286 147 N CA -1.035 52.074 53.050 0.097 0.000 0.896 147 N CB 1.144 39.667 38.487 0.060 0.000 1.093 147 N HN 0.337 nan 8.380 nan 0.000 0.480 148 P HA -0.146 nan 4.420 nan 0.000 0.216 148 P C 0.918 178.187 177.300 -0.051 0.000 1.150 148 P CA 0.924 63.922 63.100 -0.170 0.000 0.837 148 P CB 0.210 31.648 31.700 -0.437 0.000 0.786 149 R N -0.892 119.612 120.500 0.006 0.000 2.328 149 R HA 0.034 4.374 4.340 0.000 0.000 0.207 149 R C 1.081 177.538 176.300 0.262 0.000 1.056 149 R CA 0.559 56.712 56.100 0.088 0.000 1.016 149 R CB -1.023 29.244 30.300 -0.055 0.000 0.872 149 R HN 0.250 nan 8.270 nan 0.000 0.471 150 N N -0.278 118.605 118.700 0.306 0.000 2.461 150 N HA -0.005 4.735 4.740 0.000 0.000 0.188 150 N C -0.632 175.074 175.510 0.328 0.000 1.134 150 N CA 0.328 53.599 53.050 0.368 0.000 0.878 150 N CB 0.189 38.756 38.487 0.133 0.000 0.972 150 N HN -0.018 nan 8.380 nan 0.000 0.456 151 F N 0.414 120.516 119.950 0.254 0.000 2.411 151 F HA 0.323 4.850 4.527 -0.000 0.000 0.352 151 F C 0.899 176.816 175.800 0.195 0.000 1.123 151 F CA -0.740 57.405 58.000 0.242 0.000 1.044 151 F CB 1.391 40.530 39.000 0.232 0.000 1.135 151 F HN -0.240 nan 8.300 nan 0.000 0.461 152 T N 0.282 115.014 114.554 0.297 0.000 2.901 152 T HA 0.937 5.287 4.350 0.000 0.000 0.293 152 T C -0.871 173.891 174.700 0.103 0.000 1.084 152 T CA -0.984 61.203 62.100 0.144 0.000 1.008 152 T CB 1.924 70.787 68.868 -0.009 0.000 1.170 152 T HN 0.721 nan 8.240 nan 0.000 0.509 153 A N 1.647 124.492 122.820 0.042 0.000 2.380 153 A HA 0.789 5.109 4.320 0.000 0.000 0.315 153 A C -0.438 177.090 177.584 -0.093 0.000 1.101 153 A CA -1.082 50.939 52.037 -0.027 0.000 0.771 153 A CB 1.623 20.624 19.000 0.003 0.000 1.287 153 A HN 1.043 nan 8.150 nan 0.000 0.436 154 M N 2.368 121.859 119.600 -0.182 0.000 2.108 154 M HA 0.328 4.808 4.480 0.000 0.000 0.354 154 M C 0.475 176.666 176.300 -0.182 0.000 1.229 154 M CA 0.267 55.444 55.300 -0.204 0.000 1.081 154 M CB 0.686 33.122 32.600 -0.272 0.000 1.606 154 M HN 0.797 nan 8.290 nan 0.000 0.467 155 T N -0.106 114.408 114.554 -0.067 0.000 3.111 155 T HA 0.205 4.555 4.350 0.000 0.000 0.284 155 T C 1.162 175.875 174.700 0.021 0.000 0.983 155 T CA -0.471 61.613 62.100 -0.027 0.000 0.900 155 T CB -0.007 68.859 68.868 -0.003 0.000 1.132 155 T HN 0.710 nan 8.240 nan 0.000 0.531 156 R N 1.164 121.674 120.500 0.017 0.000 2.120 156 R HA 0.178 4.518 4.340 0.000 0.000 0.234 156 R C 1.911 178.267 176.300 0.092 0.000 1.123 156 R CA 0.881 57.009 56.100 0.047 0.000 0.975 156 R CB -1.167 29.168 30.300 0.058 0.000 0.866 156 R HN 0.418 nan 8.270 nan 0.000 0.446 157 L N 0.576 121.820 121.223 0.035 0.000 2.056 157 L HA -0.098 4.242 4.340 0.000 0.000 0.207 157 L C 1.217 178.134 176.870 0.078 0.000 1.078 157 L CA 2.007 56.875 54.840 0.047 0.000 0.749 157 L CB -0.649 41.417 42.059 0.011 0.000 0.901 157 L HN 0.178 nan 8.230 nan 0.000 0.433 158 D N -1.403 119.054 120.400 0.096 0.000 2.123 158 D HA -0.263 4.377 4.640 0.000 0.000 0.196 158 D C 2.017 178.363 176.300 0.076 0.000 0.992 158 D CA 1.551 55.604 54.000 0.088 0.000 0.833 158 D CB -0.344 40.526 40.800 0.117 0.000 0.954 158 D HN 0.558 nan 8.370 nan 0.000 0.455 159 H N 1.299 120.375 119.070 0.010 0.000 2.321 159 H HA -0.076 4.480 4.556 0.000 0.000 0.300 159 H C 1.553 176.898 175.328 0.027 0.000 1.087 159 H CA 1.254 57.311 56.048 0.015 0.000 1.319 159 H CB 0.271 30.038 29.762 0.007 0.000 1.379 159 H HN -0.001 nan 8.280 nan 0.000 0.501 160 N N 0.787 119.577 118.700 0.150 0.000 2.216 160 N HA -0.077 4.663 4.740 0.000 0.000 0.183 160 N C 2.238 177.761 175.510 0.023 0.000 1.017 160 N CA 0.614 53.713 53.050 0.082 0.000 0.861 160 N CB -0.322 38.229 38.487 0.107 0.000 0.986 160 N HN 0.397 nan 8.380 nan 0.000 0.428 161 R N 0.673 121.187 120.500 0.023 0.000 2.081 161 R HA 0.018 4.358 4.340 0.000 0.000 0.235 161 R C 2.166 178.461 176.300 -0.009 0.000 1.131 161 R CA 1.330 57.432 56.100 0.003 0.000 0.960 161 R CB -0.290 30.003 30.300 -0.011 0.000 0.856 161 R HN 0.174 nan 8.270 nan 0.000 0.436 162 A N 1.554 124.354 122.820 -0.033 0.000 1.877 162 A HA -0.199 4.121 4.320 0.000 0.000 0.216 162 A C 1.902 179.591 177.584 0.175 0.000 1.186 162 A CA 1.458 53.520 52.037 0.041 0.000 0.620 162 A CB -0.282 18.744 19.000 0.044 0.000 0.822 162 A HN 0.208 nan 8.150 nan 0.000 0.443 163 K N -0.211 120.192 120.400 0.005 0.000 2.063 163 K HA -0.087 4.233 4.320 0.000 0.000 0.208 163 K C 2.291 178.920 176.600 0.049 0.000 1.048 163 K CA 1.177 57.456 56.287 -0.013 0.000 0.928 163 K CB -0.351 32.096 32.500 -0.088 0.000 0.713 163 K HN 0.450 nan 8.250 nan 0.000 0.442 164 A N 1.390 124.244 122.820 0.057 0.000 1.877 164 A HA -0.198 4.122 4.320 0.000 0.000 0.216 164 A C 2.128 179.783 177.584 0.118 0.000 1.186 164 A CA 1.277 53.354 52.037 0.067 0.000 0.620 164 A CB -0.340 18.691 19.000 0.051 0.000 0.822 164 A HN 0.188 nan 8.150 nan 0.000 0.443 165 Q N -0.931 118.982 119.800 0.189 0.000 2.124 165 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 165 Q C 2.099 178.330 176.000 0.385 0.000 0.977 165 Q CA 1.385 57.374 55.803 0.310 0.000 0.850 165 Q CB -0.626 28.335 28.738 0.373 0.000 0.901 165 Q HN 0.586 nan 8.270 nan 0.000 0.429 166 L N 0.619 122.046 121.223 0.340 0.000 2.056 166 L HA -0.045 4.295 4.340 0.000 0.000 0.207 166 L C 2.105 178.984 176.870 0.016 0.000 1.078 166 L CA 2.015 56.939 54.840 0.139 0.000 0.749 166 L CB -0.845 41.212 42.059 -0.004 0.000 0.901 166 L HN 0.115 nan 8.230 nan 0.000 0.433 167 A N -0.696 122.140 122.820 0.027 0.000 1.933 167 A HA -0.210 4.110 4.320 0.000 0.000 0.218 167 A C 2.302 179.880 177.584 -0.010 0.000 1.175 167 A CA 1.824 53.855 52.037 -0.011 0.000 0.628 167 A CB -0.451 18.548 19.000 -0.002 0.000 0.814 167 A HN 0.513 nan 8.150 nan 0.000 0.444 168 K N -0.478 119.941 120.400 0.032 0.000 2.025 168 K HA -0.149 4.171 4.320 0.000 0.000 0.207 168 K C 2.188 178.779 176.600 -0.014 0.000 1.049 168 K CA 1.575 57.880 56.287 0.030 0.000 0.933 168 K CB -0.122 32.427 32.500 0.082 0.000 0.714 168 K HN 0.304 nan 8.250 nan 0.000 0.438 169 K N 0.995 121.373 120.400 -0.037 0.000 2.026 169 K HA -0.107 4.213 4.320 0.000 0.000 0.208 169 K C 1.920 178.363 176.600 -0.263 0.000 1.048 169 K CA 2.103 58.257 56.287 -0.223 0.000 0.929 169 K CB -0.516 31.645 32.500 -0.565 0.000 0.713 169 K HN 0.264 nan 8.250 nan 0.000 0.439 170 T N -3.103 111.319 114.554 -0.220 0.000 3.113 170 T HA 0.153 4.503 4.350 0.000 0.000 0.256 170 T C 1.255 175.881 174.700 -0.124 0.000 1.131 170 T CA 0.464 62.450 62.100 -0.190 0.000 1.074 170 T CB -0.399 68.365 68.868 -0.174 0.000 0.944 170 T HN 0.380 nan 8.240 nan 0.000 0.516 171 G N 1.904 110.647 108.800 -0.095 0.000 2.225 171 G HA2 -0.238 3.722 3.960 0.000 0.000 0.267 171 G HA3 -0.238 3.722 3.960 0.000 0.000 0.267 171 G C 0.177 175.043 174.900 -0.055 0.000 1.024 171 G CA 0.599 45.660 45.100 -0.065 0.000 0.784 171 G HN 1.187 nan 8.290 nan 0.000 0.507 172 T N -2.451 112.069 114.554 -0.057 0.000 2.950 172 T HA 0.739 5.089 4.350 0.000 0.000 0.288 172 T C 0.795 175.473 174.700 -0.037 0.000 1.035 172 T CA 0.060 62.130 62.100 -0.050 0.000 1.028 172 T CB 2.140 70.971 68.868 -0.062 0.000 1.109 172 T HN 1.448 nan 8.240 nan 0.000 0.514 173 G N 0.291 109.072 108.800 -0.033 0.000 2.365 173 G HA2 0.324 4.284 3.960 0.000 0.000 0.249 173 G HA3 0.324 4.284 3.960 0.000 0.000 0.249 173 G C 1.030 175.914 174.900 -0.026 0.000 1.288 173 G CA -0.356 44.729 45.100 -0.024 0.000 0.887 173 G HN 0.829 nan 8.290 nan 0.000 0.524 174 V N 2.075 121.979 119.914 -0.016 0.000 2.568 174 V HA -0.140 3.980 4.120 0.000 0.000 0.253 174 V C 2.418 178.499 176.094 -0.021 0.000 1.072 174 V CA 2.529 64.820 62.300 -0.015 0.000 1.084 174 V CB -0.340 31.482 31.823 -0.001 0.000 0.676 174 V HN 0.917 nan 8.190 nan 0.000 0.469 175 D N -0.786 119.603 120.400 -0.018 0.000 2.350 175 D HA -0.170 4.470 4.640 0.000 0.000 0.216 175 D C 1.642 177.924 176.300 -0.031 0.000 0.968 175 D CA 0.499 54.488 54.000 -0.019 0.000 0.894 175 D CB -0.345 40.447 40.800 -0.014 0.000 0.909 175 D HN 0.379 nan 8.370 nan 0.000 0.520 176 R N 0.254 120.731 120.500 -0.039 0.000 2.359 176 R HA 0.333 4.673 4.340 0.000 0.000 0.231 176 R C 0.407 176.667 176.300 -0.067 0.000 0.913 176 R CA -0.277 55.793 56.100 -0.050 0.000 1.075 176 R CB 0.464 30.735 30.300 -0.048 0.000 1.087 176 R HN 0.304 nan 8.270 nan 0.000 0.515 177 I N 2.075 122.603 120.570 -0.069 0.000 2.315 177 I HA 0.229 4.399 4.170 0.000 0.000 0.291 177 I C 0.315 176.365 176.117 -0.112 0.000 1.006 177 I CA -0.200 61.045 61.300 -0.092 0.000 1.265 177 I CB 0.870 38.821 38.000 -0.082 0.000 1.387 177 I HN -0.212 nan 8.210 nan 0.000 0.475 178 R N 4.844 125.251 120.500 -0.154 0.000 2.888 178 R HA 0.600 4.940 4.340 0.000 0.000 0.266 178 R C -0.257 175.839 176.300 -0.339 0.000 1.020 178 R CA -1.079 54.888 56.100 -0.222 0.000 0.963 178 R CB 1.510 31.676 30.300 -0.224 0.000 1.197 178 R HN 0.463 nan 8.270 nan 0.000 0.481 179 R N 0.124 120.271 120.500 -0.588 0.000 3.516 179 R HA -0.200 4.140 4.340 0.000 0.000 0.271 179 R C -0.235 175.848 176.300 -0.361 0.000 1.098 179 R CA 0.372 55.830 56.100 -1.070 0.000 0.732 179 R CB -1.536 28.033 30.300 -1.218 0.000 1.152 179 R HN 0.423 nan 8.270 nan 0.000 0.455 180 M N 0.407 119.912 119.600 -0.159 0.000 2.242 180 M HA 0.204 4.684 4.480 0.000 0.000 0.344 180 M C -0.199 176.244 176.300 0.239 0.000 1.140 180 M CA 0.807 56.083 55.300 -0.040 0.000 1.160 180 M CB 1.387 33.799 32.600 -0.312 0.000 1.491 180 M HN 0.124 nan 8.290 nan 0.000 0.459 181 T N 3.680 118.347 114.554 0.188 0.000 2.993 181 T HA 0.638 4.988 4.350 0.000 0.000 0.312 181 T C -1.510 173.167 174.700 -0.038 0.000 1.115 181 T CA -0.667 61.500 62.100 0.112 0.000 1.027 181 T CB 1.452 70.295 68.868 -0.041 0.000 1.116 181 T HN 0.466 nan 8.240 nan 0.000 0.464 182 V N 3.083 122.953 119.914 -0.074 0.000 2.407 182 V HA 0.508 4.628 4.120 0.000 0.000 0.291 182 V C -1.111 174.922 176.094 -0.102 0.000 1.018 182 V CA -0.939 61.339 62.300 -0.035 0.000 0.842 182 V CB 1.150 32.994 31.823 0.034 0.000 0.996 182 V HN 0.846 nan 8.190 nan 0.000 0.426 183 W N 3.177 124.456 121.300 -0.035 0.000 2.448 183 W HA 0.744 5.404 4.660 -0.000 0.000 0.339 183 W C 0.988 177.269 176.519 -0.396 0.000 1.124 183 W CA 1.005 58.289 57.345 -0.101 0.000 1.262 183 W CB 1.186 30.756 29.460 0.184 0.000 1.251 183 W HN 1.041 nan 8.180 nan 0.000 0.597 184 G N 1.582 109.840 108.800 -0.904 0.000 2.496 184 G HA2 -0.300 3.660 3.960 0.000 0.000 0.243 184 G HA3 -0.300 3.660 3.960 0.000 0.000 0.243 184 G C -0.420 174.112 174.900 -0.613 0.000 1.176 184 G CA -0.268 44.006 45.100 -1.376 0.000 0.940 184 G HN 0.619 nan 8.290 nan 0.000 0.573 185 N N 0.427 118.928 118.700 -0.331 0.000 2.515 185 N HA 0.464 5.204 4.740 0.000 0.000 0.279 185 N C -0.098 175.377 175.510 -0.057 0.000 1.164 185 N CA -0.170 52.797 53.050 -0.139 0.000 0.982 185 N CB 0.892 39.325 38.487 -0.091 0.000 1.170 185 N HN 0.787 nan 8.380 nan 0.000 0.474 186 H N 1.034 120.053 119.070 -0.085 0.000 2.982 186 H HA 0.413 4.969 4.556 -0.000 0.000 0.261 186 H C -0.672 174.627 175.328 -0.048 0.000 1.603 186 H CA 0.034 56.046 56.048 -0.060 0.000 1.398 186 H CB -0.580 29.154 29.762 -0.048 0.000 1.693 186 H HN 0.516 nan 8.280 nan 0.000 0.535 187 S N 0.953 116.473 115.700 -0.299 0.000 2.724 187 S HA 0.137 4.607 4.470 0.000 0.000 0.278 187 S C 1.016 175.504 174.600 -0.187 0.000 1.190 187 S CA -0.304 57.740 58.200 -0.260 0.000 0.860 187 S CB 0.281 63.396 63.200 -0.141 0.000 1.206 187 S HN 0.422 nan 8.310 nan 0.000 0.507 188 S N 0.134 115.752 115.700 -0.137 0.000 2.500 188 S HA -0.065 4.405 4.470 0.000 0.000 0.239 188 S C 1.533 176.087 174.600 -0.076 0.000 0.989 188 S CA 1.527 59.665 58.200 -0.102 0.000 0.951 188 S CB -1.355 61.795 63.200 -0.083 0.000 0.759 188 S HN 1.354 nan 8.310 nan 0.000 0.523 189 T N 0.332 114.844 114.554 -0.070 0.000 3.107 189 T HA 0.333 4.683 4.350 0.000 0.000 0.249 189 T C 0.801 175.494 174.700 -0.011 0.000 1.096 189 T CA -0.362 61.710 62.100 -0.046 0.000 1.012 189 T CB -0.800 68.039 68.868 -0.048 0.000 0.977 189 T HN 0.659 nan 8.240 nan 0.000 0.527 190 M N 0.734 120.321 119.600 -0.022 0.000 2.246 190 M HA 0.335 4.815 4.480 0.000 0.000 0.327 190 M C -0.564 175.827 176.300 0.153 0.000 1.090 190 M CA -0.112 55.202 55.300 0.024 0.000 1.087 190 M CB -0.155 32.439 32.600 -0.011 0.000 1.587 190 M HN 0.087 nan 8.290 nan 0.000 0.444 191 F N 5.489 125.474 119.950 0.058 0.000 2.434 191 F HA 0.625 5.152 4.527 0.000 0.000 0.367 191 F C -2.654 173.324 175.800 0.297 0.000 1.093 191 F CA -3.113 54.979 58.000 0.153 0.000 1.085 191 F CB 1.252 40.348 39.000 0.161 0.000 1.322 191 F HN 0.407 nan 8.300 nan 0.000 0.452 192 P HA 0.115 nan 4.420 nan 0.000 0.282 192 P C -0.993 176.144 177.300 -0.272 0.000 1.274 192 P CA 0.044 63.082 63.100 -0.103 0.000 0.770 192 P CB 1.298 33.003 31.700 0.008 0.000 0.867 193 D N 3.673 123.918 120.400 -0.257 0.000 2.329 193 D HA 0.177 4.816 4.640 0.000 0.000 0.232 193 D C 0.668 176.936 176.300 -0.053 0.000 1.088 193 D CA -0.441 53.482 54.000 -0.128 0.000 0.835 193 D CB 0.747 41.745 40.800 0.331 0.000 1.078 193 D HN 0.241 nan 8.370 nan 0.000 0.495 194 L N 3.300 124.270 121.223 -0.423 0.000 2.640 194 L HA 0.130 4.470 4.340 0.000 0.000 0.230 194 L C 1.282 177.862 176.870 -0.484 0.000 1.123 194 L CA -0.191 54.275 54.840 -0.622 0.000 0.900 194 L CB 0.014 41.338 42.059 -1.226 0.000 1.146 194 L HN 0.339 nan 8.230 nan 0.000 0.484 195 F N -0.515 119.365 119.950 -0.117 0.000 2.451 195 F HA -0.102 4.425 4.527 0.000 0.000 0.299 195 F C 2.151 177.724 175.800 -0.379 0.000 1.101 195 F CA 0.997 58.862 58.000 -0.226 0.000 1.436 195 F CB -0.300 38.582 39.000 -0.198 0.000 1.074 195 F HN 0.212 nan 8.300 nan 0.000 0.553 196 H N -1.790 117.455 119.070 0.293 0.000 3.058 196 H HA 0.499 5.055 4.556 -0.000 0.000 0.266 196 H C 0.862 176.250 175.328 0.100 0.000 1.135 196 H CA 0.211 56.429 56.048 0.283 0.000 1.174 196 H CB -0.039 30.042 29.762 0.531 0.000 1.581 196 H HN 0.054 nan 8.280 nan 0.000 0.553 197 A N 1.407 124.268 122.820 0.068 0.000 2.386 197 A HA 0.341 4.661 4.320 0.000 0.000 0.248 197 A C 0.101 177.619 177.584 -0.110 0.000 1.082 197 A CA 0.033 52.023 52.037 -0.078 0.000 0.789 197 A CB 0.717 19.634 19.000 -0.138 0.000 1.025 197 A HN 0.329 nan 8.150 nan 0.000 0.490 198 E N -0.018 120.097 120.200 -0.143 0.000 2.293 198 E HA 0.510 4.860 4.350 0.000 0.000 0.270 198 E C -1.684 174.842 176.600 -0.123 0.000 0.879 198 E CA -0.710 55.618 56.400 -0.121 0.000 0.756 198 E CB 2.429 32.063 29.700 -0.110 0.000 1.208 198 E HN 0.326 nan 8.360 nan 0.000 0.428 199 V N 4.074 123.922 119.914 -0.109 0.000 2.326 199 V HA 0.224 4.344 4.120 0.000 0.000 0.281 199 V C -0.163 175.882 176.094 -0.082 0.000 1.015 199 V CA -0.571 61.668 62.300 -0.101 0.000 0.823 199 V CB 0.711 32.466 31.823 -0.113 0.000 1.009 199 V HN 0.780 nan 8.190 nan 0.000 0.436 206 R N 1.173 121.640 120.500 -0.056 0.000 2.407 206 R HA 0.558 4.898 4.340 0.000 0.000 0.303 206 R C -2.716 173.545 176.300 -0.065 0.000 0.981 206 R CA -1.888 54.181 56.100 -0.053 0.000 0.905 206 R CB 1.413 31.679 30.300 -0.056 0.000 1.099 206 R HN -0.113 nan 8.270 nan 0.000 0.459 207 P HA -0.051 nan 4.420 nan 0.000 0.262 207 P C -0.350 176.888 177.300 -0.103 0.000 1.182 207 P CA 0.395 63.458 63.100 -0.061 0.000 0.761 207 P CB 0.986 32.666 31.700 -0.032 0.000 0.795 208 A N 4.495 127.228 122.820 -0.145 0.000 1.940 208 A HA -0.163 4.157 4.320 0.000 0.000 0.219 208 A C 1.763 179.217 177.584 -0.218 0.000 1.176 208 A CA 1.507 53.420 52.037 -0.207 0.000 0.631 208 A CB -1.285 17.545 19.000 -0.282 0.000 0.814 208 A HN 0.576 nan 8.150 nan 0.000 0.446 209 L N -0.743 120.358 121.223 -0.202 0.000 2.622 209 L HA -0.043 4.297 4.340 0.000 0.000 0.233 209 L C 1.900 178.711 176.870 -0.098 0.000 1.156 209 L CA 0.556 55.296 54.840 -0.166 0.000 0.866 209 L CB -0.317 41.663 42.059 -0.131 0.000 0.980 209 L HN 0.488 nan 8.230 nan 0.000 0.448 210 E N -0.360 119.783 120.200 -0.096 0.000 2.447 210 E HA 0.043 4.393 4.350 0.000 0.000 0.195 210 E C 1.817 178.362 176.600 -0.092 0.000 1.028 210 E CA 0.209 56.565 56.400 -0.072 0.000 0.876 210 E CB 0.444 30.110 29.700 -0.057 0.000 0.885 210 E HN 0.500 nan 8.360 nan 0.000 0.500 211 L N -0.070 121.076 121.223 -0.129 0.000 2.609 211 L HA 0.176 4.516 4.340 0.000 0.000 0.230 211 L C 0.628 177.374 176.870 -0.207 0.000 1.087 211 L CA -0.117 54.628 54.840 -0.157 0.000 0.874 211 L CB 0.872 42.827 42.059 -0.172 0.000 1.114 211 L HN -0.049 nan 8.230 nan 0.000 0.488 215 M N 0.494 120.169 119.600 0.125 0.000 2.213 215 M HA -0.080 4.400 4.480 0.000 0.000 0.263 215 M C 1.850 178.243 176.300 0.154 0.000 1.062 215 M CA 1.645 57.027 55.300 0.137 0.000 1.105 215 M CB -1.089 31.551 32.600 0.066 0.000 1.385 215 M HN 0.739 nan 8.290 nan 0.000 0.417 216 E N -0.872 119.420 120.200 0.153 0.000 2.058 216 E HA -0.266 4.084 4.350 0.000 0.000 0.194 216 E C 1.990 178.704 176.600 0.191 0.000 0.997 216 E CA 1.637 58.125 56.400 0.146 0.000 0.801 216 E CB -0.256 29.522 29.700 0.131 0.000 0.746 216 E HN 0.551 nan 8.360 nan 0.000 0.450 217 W N 0.326 121.673 121.300 0.078 0.000 2.355 217 W HA -0.273 4.387 4.660 -0.000 0.000 0.309 217 W C 2.111 178.742 176.519 0.186 0.000 1.206 217 W CA 1.917 59.322 57.345 0.100 0.000 1.284 217 W CB -0.741 28.756 29.460 0.062 0.000 1.145 217 W HN 0.243 nan 8.180 nan 0.000 0.502 218 Y N 1.669 122.047 120.300 0.131 0.000 2.081 218 Y HA -0.293 4.257 4.550 -0.000 0.000 0.280 218 Y C 2.378 178.275 175.900 -0.005 0.000 1.163 218 Y CA 2.624 60.696 58.100 -0.046 0.000 1.135 218 Y CB -1.207 37.217 38.460 -0.059 0.000 0.970 218 Y HN 0.250 nan 8.280 nan 0.000 0.498 219 E N 0.080 120.231 120.200 -0.083 0.000 2.072 219 E HA -0.189 4.161 4.350 0.000 0.000 0.190 219 E C 2.060 178.631 176.600 -0.048 0.000 0.982 219 E CA 1.453 57.812 56.400 -0.068 0.000 0.803 219 E CB -0.112 29.651 29.700 0.105 0.000 0.755 219 E HN 0.671 nan 8.360 nan 0.000 0.453 220 K N -0.744 119.631 120.400 -0.042 0.000 2.314 220 K HA 0.046 4.366 4.320 0.000 0.000 0.198 220 K C 1.576 178.104 176.600 -0.120 0.000 1.045 220 K CA 0.772 57.027 56.287 -0.053 0.000 0.988 220 K CB 0.629 33.127 32.500 -0.004 0.000 0.783 220 K HN -0.022 nan 8.250 nan 0.000 0.484 221 V N 0.001 119.762 119.914 -0.256 0.000 2.870 221 V HA 0.015 4.135 4.120 0.000 0.000 0.232 221 V C 1.787 177.616 176.094 -0.442 0.000 1.161 221 V CA 0.282 62.363 62.300 -0.365 0.000 1.204 221 V CB -0.662 30.834 31.823 -0.544 0.000 1.003 221 V HN 0.179 nan 8.190 nan 0.000 0.499 222 F N 1.548 120.930 119.950 -0.947 0.000 2.025 222 F HA -0.244 4.283 4.527 -0.000 0.000 0.297 222 F C 2.167 177.796 175.800 -0.284 0.000 1.132 222 F CA 2.214 59.775 58.000 -0.732 0.000 1.191 222 F CB -0.426 38.092 39.000 -0.804 0.000 0.963 222 F HN 0.027 nan 8.300 nan 0.000 0.481 223 I N 0.339 120.778 120.570 -0.218 0.000 2.118 223 I HA -0.275 3.895 4.170 0.000 0.000 0.241 223 I C -0.534 175.443 176.117 -0.233 0.000 1.070 223 I CA 1.736 62.897 61.300 -0.232 0.000 1.327 223 I CB -1.885 36.088 38.000 -0.045 0.000 1.034 223 I HN 0.176 nan 8.210 nan 0.000 0.405 224 P HA -0.100 nan 4.420 nan 0.000 0.217 224 P C 1.616 178.823 177.300 -0.155 0.000 1.150 224 P CA 1.431 64.447 63.100 -0.140 0.000 0.832 224 P CB -0.075 31.560 31.700 -0.108 0.000 0.787 225 T N -0.783 113.655 114.554 -0.194 0.000 2.737 225 T HA -0.090 4.260 4.350 0.000 0.000 0.265 225 T C 1.833 176.421 174.700 -0.186 0.000 1.038 225 T CA 1.200 63.204 62.100 -0.161 0.000 1.144 225 T CB -1.001 67.781 68.868 -0.143 0.000 0.866 225 T HN -0.115 nan 8.240 nan 0.000 0.434 226 V N 1.739 121.468 119.914 -0.309 0.000 2.407 226 V HA -0.161 3.959 4.120 0.000 0.000 0.248 226 V C 2.864 178.852 176.094 -0.177 0.000 1.055 226 V CA 1.658 63.784 62.300 -0.290 0.000 1.049 226 V CB -1.163 30.369 31.823 -0.485 0.000 0.662 226 V HN 0.525 nan 8.190 nan 0.000 0.455 227 A N -0.989 121.729 122.820 -0.169 0.000 1.930 227 A HA -0.236 4.084 4.320 0.000 0.000 0.217 227 A C 2.218 179.743 177.584 -0.097 0.000 1.175 227 A CA 1.747 53.712 52.037 -0.121 0.000 0.627 227 A CB -0.387 18.547 19.000 -0.109 0.000 0.815 227 A HN 0.494 nan 8.150 nan 0.000 0.443 228 Q N -0.756 118.990 119.800 -0.090 0.000 2.392 228 Q HA -0.007 4.333 4.340 0.000 0.000 0.203 228 Q C 1.899 177.870 176.000 -0.048 0.000 0.917 228 Q CA 0.330 56.095 55.803 -0.064 0.000 0.939 228 Q CB -0.021 28.683 28.738 -0.058 0.000 1.063 228 Q HN 0.521 nan 8.270 nan 0.000 0.516 229 R N 0.139 120.608 120.500 -0.053 0.000 2.103 229 R HA -0.127 4.213 4.340 0.000 0.000 0.242 229 R C 2.024 178.318 176.300 -0.010 0.000 1.142 229 R CA 2.159 58.241 56.100 -0.030 0.000 0.960 229 R CB -1.079 29.202 30.300 -0.033 0.000 0.858 229 R HN 0.347 nan 8.270 nan 0.000 0.439 230 G N -0.670 108.126 108.800 -0.006 0.000 2.446 230 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 230 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 230 G C 1.560 176.462 174.900 0.005 0.000 1.168 230 G CA 0.927 46.035 45.100 0.012 0.000 0.771 230 G HN 0.509 nan 8.290 nan 0.000 0.551 231 A N 1.115 123.929 122.820 -0.009 0.000 1.933 231 A HA 0.277 4.597 4.320 0.000 0.000 0.218 231 A C 2.814 180.396 177.584 -0.004 0.000 1.175 231 A CA 2.179 54.211 52.037 -0.009 0.000 0.628 231 A CB -0.747 18.242 19.000 -0.018 0.000 0.814 231 A HN 0.801 nan 8.150 nan 0.000 0.444 232 A N 0.157 122.973 122.820 -0.006 0.000 1.883 232 A HA -0.132 4.188 4.320 0.000 0.000 0.217 232 A C 2.124 179.711 177.584 0.006 0.000 1.186 232 A CA 1.619 53.655 52.037 -0.001 0.000 0.624 232 A CB -0.619 18.379 19.000 -0.003 0.000 0.822 232 A HN 0.512 nan 8.150 nan 0.000 0.444 233 I N -0.378 120.198 120.570 0.009 0.000 2.226 233 I HA -0.256 3.914 4.170 0.000 0.000 0.245 233 I C 2.314 178.440 176.117 0.015 0.000 1.100 233 I CA 1.351 62.660 61.300 0.015 0.000 1.374 233 I CB -0.379 37.633 38.000 0.020 0.000 1.057 233 I HN 0.316 nan 8.210 nan 0.000 0.413 234 I N 0.353 120.932 120.570 0.014 0.000 2.226 234 I HA -0.316 3.854 4.170 0.000 0.000 0.245 234 I C 2.586 178.708 176.117 0.010 0.000 1.100 234 I CA 1.477 62.785 61.300 0.013 0.000 1.374 234 I CB -0.456 37.551 38.000 0.012 0.000 1.057 234 I HN 0.336 nan 8.210 nan 0.000 0.413 235 Q N 0.425 120.229 119.800 0.007 0.000 2.167 235 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 235 Q C 2.413 178.417 176.000 0.007 0.000 0.970 235 Q CA 1.577 57.383 55.803 0.005 0.000 0.855 235 Q CB -0.121 28.619 28.738 0.003 0.000 0.911 235 Q HN 0.591 nan 8.270 nan 0.000 0.438 236 A N 1.092 123.917 122.820 0.009 0.000 1.878 236 A HA -0.073 4.247 4.320 0.000 0.000 0.213 236 A C 1.915 179.505 177.584 0.011 0.000 1.192 236 A CA 0.788 52.831 52.037 0.010 0.000 0.619 236 A CB -0.070 18.937 19.000 0.011 0.000 0.837 236 A HN 0.147 nan 8.150 nan 0.000 0.446 237 R N -1.574 118.934 120.500 0.012 0.000 2.254 237 R HA 0.215 4.555 4.340 0.000 0.000 0.195 237 R C 1.209 177.516 176.300 0.012 0.000 0.957 237 R CA 0.535 56.643 56.100 0.013 0.000 1.024 237 R CB 0.072 30.383 30.300 0.017 0.000 0.952 237 R HN 0.654 nan 8.270 nan 0.000 0.484 238 G N 0.900 109.706 108.800 0.011 0.000 2.168 238 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 238 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 238 G C -0.052 174.854 174.900 0.011 0.000 0.997 238 G CA 0.359 45.465 45.100 0.009 0.000 0.708 238 G HN 0.605 nan 8.290 nan 0.000 0.520 239 A N -0.998 121.831 122.820 0.015 0.000 2.606 239 A HA 0.945 5.265 4.320 0.000 0.000 0.293 239 A C 0.290 177.889 177.584 0.024 0.000 1.082 239 A CA 0.622 52.670 52.037 0.019 0.000 0.685 239 A CB 0.676 19.688 19.000 0.019 0.000 1.284 239 A HN 1.903 nan 8.150 nan 0.000 0.408 240 S N 0.450 116.167 115.700 0.030 0.000 2.596 240 S HA 0.367 4.837 4.470 0.000 0.000 0.260 240 S C 0.666 175.290 174.600 0.040 0.000 1.336 240 S CA 0.316 58.538 58.200 0.036 0.000 0.993 240 S CB 0.548 63.773 63.200 0.042 0.000 0.923 240 S HN 1.888 nan 8.310 nan 0.000 0.567 241 S N 0.283 116.008 115.700 0.042 0.000 4.069 241 S HA 0.448 4.918 4.470 0.000 0.000 0.192 241 S C 1.136 175.764 174.600 0.047 0.000 1.441 241 S CA -0.386 57.840 58.200 0.042 0.000 0.994 241 S CB -0.575 62.650 63.200 0.041 0.000 1.456 241 S HN 0.980 nan 8.310 nan 0.000 0.458 242 A N 2.702 125.555 122.820 0.054 0.000 1.877 242 A HA 0.133 4.453 4.320 0.000 0.000 0.216 242 A C 2.454 180.076 177.584 0.063 0.000 1.186 242 A CA 1.549 53.626 52.037 0.065 0.000 0.620 242 A CB -1.417 17.634 19.000 0.086 0.000 0.822 242 A HN 1.036 nan 8.150 nan 0.000 0.443 243 A N 0.249 123.105 122.820 0.060 0.000 1.877 243 A HA -0.109 4.211 4.320 0.000 0.000 0.216 243 A C 2.506 180.114 177.584 0.040 0.000 1.186 243 A CA 2.527 54.595 52.037 0.051 0.000 0.620 243 A CB -1.019 18.008 19.000 0.044 0.000 0.822 243 A HN 1.006 nan 8.150 nan 0.000 0.443 244 S N -0.180 115.543 115.700 0.038 0.000 2.428 244 S HA 0.197 4.667 4.470 0.000 0.000 0.230 244 S C 1.972 176.591 174.600 0.031 0.000 1.014 244 S CA 1.033 59.254 58.200 0.034 0.000 0.957 244 S CB -0.408 62.812 63.200 0.034 0.000 0.784 244 S HN 0.809 nan 8.310 nan 0.000 0.499 245 A N 1.930 124.769 122.820 0.031 0.000 1.929 245 A HA 0.472 4.792 4.320 0.000 0.000 0.216 245 A C 2.471 180.065 177.584 0.016 0.000 1.176 245 A CA 1.265 53.312 52.037 0.017 0.000 0.628 245 A CB -1.284 17.728 19.000 0.020 0.000 0.816 245 A HN 0.741 nan 8.150 nan 0.000 0.444 246 A N 0.409 123.247 122.820 0.030 0.000 1.930 246 A HA -0.193 4.127 4.320 0.000 0.000 0.217 246 A C 1.931 179.529 177.584 0.023 0.000 1.175 246 A CA 1.998 54.053 52.037 0.029 0.000 0.627 246 A CB -0.742 18.284 19.000 0.044 0.000 0.815 246 A HN 0.637 nan 8.150 nan 0.000 0.443 247 N N 0.214 118.930 118.700 0.027 0.000 2.120 247 N HA -0.080 4.660 4.740 0.000 0.000 0.188 247 N C 1.727 177.256 175.510 0.033 0.000 1.024 247 N CA 1.891 54.957 53.050 0.027 0.000 0.852 247 N CB -0.331 38.173 38.487 0.029 0.000 1.003 247 N HN 0.334 nan 8.380 nan 0.000 0.424 248 A N 0.158 122.998 122.820 0.033 0.000 1.933 248 A HA 0.069 4.389 4.320 0.000 0.000 0.218 248 A C 2.316 179.932 177.584 0.052 0.000 1.175 248 A CA 1.752 53.815 52.037 0.043 0.000 0.628 248 A CB -1.174 17.842 19.000 0.028 0.000 0.814 248 A HN 0.462 nan 8.150 nan 0.000 0.444 249 A N -0.068 122.767 122.820 0.024 0.000 1.930 249 A HA -0.029 4.291 4.320 0.000 0.000 0.217 249 A C 2.008 179.630 177.584 0.063 0.000 1.175 249 A CA 1.489 53.536 52.037 0.018 0.000 0.627 249 A CB -0.441 18.553 19.000 -0.010 0.000 0.815 249 A HN 0.395 nan 8.150 nan 0.000 0.443 250 I N 0.323 120.916 120.570 0.039 0.000 2.179 250 I HA -0.223 3.947 4.170 0.000 0.000 0.242 250 I C 2.339 178.486 176.117 0.051 0.000 1.088 250 I CA 1.662 62.976 61.300 0.023 0.000 1.357 250 I CB -1.542 36.458 38.000 0.000 0.000 1.051 250 I HN 0.486 nan 8.210 nan 0.000 0.409 251 E N -0.590 119.648 120.200 0.063 0.000 2.106 251 E HA -0.259 4.091 4.350 0.000 0.000 0.192 251 E C 2.088 178.749 176.600 0.102 0.000 0.984 251 E CA 1.116 57.554 56.400 0.064 0.000 0.806 251 E CB -0.321 29.409 29.700 0.051 0.000 0.750 251 E HN 0.600 nan 8.360 nan 0.000 0.458 252 H N 0.803 119.887 119.070 0.025 0.000 2.290 252 H HA -0.128 4.428 4.556 -0.000 0.000 0.298 252 H C 2.031 177.462 175.328 0.172 0.000 1.087 252 H CA 1.724 57.797 56.048 0.041 0.000 1.291 252 H CB 0.143 29.917 29.762 0.020 0.000 1.369 252 H HN 0.024 nan 8.280 nan 0.000 0.492 253 I N 0.810 121.631 120.570 0.418 0.000 2.252 253 I HA -0.205 3.965 4.170 0.000 0.000 0.245 253 I C 2.680 178.919 176.117 0.203 0.000 1.102 253 I CA 1.289 62.815 61.300 0.376 0.000 1.385 253 I CB -1.120 36.980 38.000 0.167 0.000 1.064 253 I HN 0.402 nan 8.210 nan 0.000 0.414 254 R N 1.125 121.684 120.500 0.100 0.000 2.080 254 R HA -0.216 4.124 4.340 0.000 0.000 0.236 254 R C 1.840 178.194 176.300 0.089 0.000 1.137 254 R CA 2.214 58.342 56.100 0.047 0.000 0.943 254 R CB -0.159 30.152 30.300 0.019 0.000 0.846 254 R HN 0.277 nan 8.270 nan 0.000 0.431 255 D N -0.525 119.931 120.400 0.093 0.000 2.178 255 D HA -0.199 4.441 4.640 0.000 0.000 0.201 255 D C 1.481 177.885 176.300 0.173 0.000 0.980 255 D CA 0.772 54.824 54.000 0.087 0.000 0.842 255 D CB -0.439 40.374 40.800 0.021 0.000 0.948 255 D HN 0.391 nan 8.370 nan 0.000 0.472 256 W N 1.989 123.279 121.300 -0.018 0.000 2.379 256 W HA -0.002 4.658 4.660 -0.000 0.000 0.307 256 W C 2.203 178.773 176.519 0.084 0.000 1.200 256 W CA 1.753 59.119 57.345 0.035 0.000 1.297 256 W CB -0.717 28.770 29.460 0.044 0.000 1.140 256 W HN -0.036 nan 8.180 nan 0.000 0.507 257 A N -0.274 122.687 122.820 0.235 0.000 1.903 257 A HA 0.016 4.336 4.320 0.000 0.000 0.213 257 A C 2.168 179.805 177.584 0.088 0.000 1.185 257 A CA 1.420 53.516 52.037 0.098 0.000 0.628 257 A CB -0.745 18.311 19.000 0.093 0.000 0.830 257 A HN 0.257 nan 8.150 nan 0.000 0.446 258 L N -1.373 119.899 121.223 0.083 0.000 2.477 258 L HA 0.345 4.685 4.340 0.000 0.000 0.220 258 L C 1.097 178.006 176.870 0.065 0.000 1.106 258 L CA 0.458 55.332 54.840 0.056 0.000 0.851 258 L CB -0.517 41.562 42.059 0.033 0.000 0.994 258 L HN 0.572 nan 8.230 nan 0.000 0.462 259 G N 0.663 109.518 108.800 0.092 0.000 2.617 259 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 259 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 259 G C -0.246 174.695 174.900 0.069 0.000 1.214 259 G CA -0.481 44.670 45.100 0.086 0.000 0.796 259 G HN 0.083 nan 8.290 nan 0.000 0.654 260 T N 0.295 114.891 114.554 0.070 0.000 2.922 260 T HA 0.722 5.072 4.350 0.000 0.000 0.285 260 T C -2.107 172.623 174.700 0.050 0.000 1.005 260 T CA -1.204 60.931 62.100 0.058 0.000 1.061 260 T CB 1.595 70.507 68.868 0.074 0.000 1.007 260 T HN 0.495 nan 8.240 nan 0.000 0.502 261 P HA 0.277 nan 4.420 nan 0.000 0.271 261 P C -0.263 177.054 177.300 0.029 0.000 1.218 261 P CA -0.394 62.720 63.100 0.024 0.000 0.780 261 P CB 0.330 32.034 31.700 0.007 0.000 0.901 262 E N 1.617 121.832 120.200 0.025 0.000 2.465 262 E HA 0.257 4.607 4.350 0.000 0.000 0.260 262 E C 1.295 177.906 176.600 0.019 0.000 0.980 262 E CA 1.501 57.919 56.400 0.029 0.000 0.927 262 E CB -0.614 29.100 29.700 0.023 0.000 0.934 262 E HN 0.690 nan 8.360 nan 0.000 0.459 263 G N 3.318 112.139 108.800 0.035 0.000 2.179 263 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 263 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 263 G C 0.143 175.016 174.900 -0.045 0.000 0.977 263 G CA 0.334 45.442 45.100 0.013 0.000 0.641 263 G HN 0.689 nan 8.290 nan 0.000 0.533 264 D N -1.040 119.344 120.400 -0.026 0.000 2.585 264 D HA 0.770 5.410 4.640 0.000 0.000 0.254 264 D C -0.269 176.072 176.300 0.068 0.000 1.067 264 D CA -0.066 53.857 54.000 -0.128 0.000 1.090 264 D CB 1.282 42.021 40.800 -0.102 0.000 1.408 264 D HN 0.617 nan 8.370 nan 0.000 0.554 265 W N 0.271 121.582 121.300 0.018 0.000 2.989 265 W HA 0.604 5.264 4.660 0.000 0.000 0.344 265 W C -1.813 174.690 176.519 -0.025 0.000 1.233 265 W CA -1.036 56.301 57.345 -0.013 0.000 1.187 265 W CB -0.186 29.263 29.460 -0.019 0.000 1.443 265 W HN 0.314 nan 8.180 nan 0.000 0.573 266 V N -1.284 118.785 119.914 0.258 0.000 3.141 266 V HA 0.847 4.967 4.120 0.000 0.000 0.312 266 V C -0.595 175.389 176.094 -0.183 0.000 1.157 266 V CA -1.227 61.022 62.300 -0.086 0.000 1.041 266 V CB 1.356 33.018 31.823 -0.268 0.000 1.071 266 V HN 0.702 nan 8.190 nan 0.000 0.441 267 S N 2.467 117.891 115.700 -0.459 0.000 2.480 267 S HA 0.809 5.279 4.470 0.000 0.000 0.286 267 S C -0.418 174.015 174.600 -0.278 0.000 1.180 267 S CA -0.461 57.580 58.200 -0.265 0.000 1.075 267 S CB 0.505 63.646 63.200 -0.098 0.000 0.996 267 S HN 0.715 nan 8.310 nan 0.000 0.487 268 M N 2.568 122.013 119.600 -0.259 0.000 2.277 268 M HA 0.431 4.911 4.480 0.000 0.000 0.282 268 M C -0.795 175.408 176.300 -0.161 0.000 1.074 268 M CA -0.561 54.572 55.300 -0.279 0.000 0.954 268 M CB 2.145 34.373 32.600 -0.621 0.000 1.672 268 M HN 0.635 nan 8.290 nan 0.000 0.471 269 A N 3.245 126.023 122.820 -0.069 0.000 2.302 269 A HA 0.686 5.006 4.320 0.000 0.000 0.295 269 A C -0.279 177.318 177.584 0.022 0.000 1.235 269 A CA -0.491 51.541 52.037 -0.009 0.000 0.876 269 A CB -0.002 18.994 19.000 -0.007 0.000 1.133 269 A HN 0.799 nan 8.150 nan 0.000 0.533 270 V N 0.100 120.090 119.914 0.125 0.000 3.102 270 V HA 0.768 4.888 4.120 0.000 0.000 0.312 270 V C -3.191 173.057 176.094 0.257 0.000 1.135 270 V CA -2.932 59.449 62.300 0.134 0.000 1.022 270 V CB 1.831 33.673 31.823 0.031 0.000 1.056 270 V HN 0.533 nan 8.190 nan 0.000 0.436 271 P HA 0.165 nan 4.420 nan 0.000 0.266 271 P C -0.088 177.329 177.300 0.196 0.000 1.215 271 P CA 0.606 63.792 63.100 0.143 0.000 0.763 271 P CB 0.497 32.103 31.700 -0.157 0.000 0.806 272 S N 3.378 119.252 115.700 0.290 0.000 2.549 272 S HA 0.039 4.509 4.470 0.000 0.000 0.283 272 S C 0.458 175.123 174.600 0.109 0.000 1.320 272 S CA -0.024 58.350 58.200 0.289 0.000 1.058 272 S CB -0.061 63.348 63.200 0.349 0.000 0.882 272 S HN 0.370 nan 8.310 nan 0.000 0.498 273 Q N 2.961 122.768 119.800 0.012 0.000 2.155 273 Q HA 0.287 4.627 4.340 0.000 0.000 0.273 273 Q C 1.042 177.022 176.000 -0.034 0.000 0.857 273 Q CA 0.156 55.945 55.803 -0.023 0.000 1.116 273 Q CB 0.675 29.374 28.738 -0.064 0.000 1.209 273 Q HN 1.165 nan 8.270 nan 0.000 0.460 274 G N 0.872 109.677 108.800 0.007 0.000 2.176 274 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 274 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 274 G C 0.165 175.057 174.900 -0.013 0.000 0.979 274 G CA 0.178 45.280 45.100 0.003 0.000 0.641 274 G HN 0.386 nan 8.290 nan 0.000 0.530 278 G N 0.593 109.443 108.800 0.084 0.000 2.189 278 G HA2 -0.343 3.617 3.960 0.000 0.000 0.267 278 G HA3 -0.343 3.617 3.960 0.000 0.000 0.267 278 G C 0.005 174.914 174.900 0.015 0.000 0.975 278 G CA 0.312 45.433 45.100 0.034 0.000 0.644 278 G HN 0.185 nan 8.290 nan 0.000 0.537 279 I N 2.287 122.875 120.570 0.030 0.000 2.648 279 I HA 0.316 4.486 4.170 0.000 0.000 0.284 279 I C -1.470 174.639 176.117 -0.013 0.000 1.153 279 I CA -2.470 58.780 61.300 -0.082 0.000 1.426 279 I CB 0.414 38.249 38.000 -0.275 0.000 1.381 279 I HN -0.114 nan 8.210 nan 0.000 0.571 280 P HA -0.022 nan 4.420 nan 0.000 0.264 280 P C -0.327 177.010 177.300 0.061 0.000 1.179 280 P CA 0.131 63.245 63.100 0.023 0.000 0.763 280 P CB 0.370 32.087 31.700 0.027 0.000 0.806 281 E N 1.139 121.377 120.200 0.063 0.000 2.392 281 E HA 0.258 4.608 4.350 0.000 0.000 0.259 281 E C 1.353 178.023 176.600 0.116 0.000 1.108 281 E CA 0.726 57.177 56.400 0.085 0.000 0.916 281 E CB 0.267 30.002 29.700 0.059 0.000 0.989 281 E HN 0.705 nan 8.360 nan 0.000 0.432 282 G N 2.318 111.211 108.800 0.154 0.000 2.640 282 G HA2 -0.325 3.635 3.960 0.000 0.000 0.226 282 G HA3 -0.325 3.635 3.960 0.000 0.000 0.226 282 G C 0.581 175.651 174.900 0.284 0.000 1.222 282 G CA 0.270 45.509 45.100 0.232 0.000 0.729 282 G HN 0.685 nan 8.290 nan 0.000 0.516 283 I N 0.571 121.267 120.570 0.209 0.000 2.872 283 I HA 0.492 4.662 4.170 0.000 0.000 0.291 283 I C 0.614 176.896 176.117 0.275 0.000 1.216 283 I CA -0.751 60.676 61.300 0.212 0.000 1.424 283 I CB 0.833 38.941 38.000 0.180 0.000 1.351 283 I HN 0.021 nan 8.210 nan 0.000 0.592 284 V N 6.937 127.003 119.914 0.254 0.000 2.356 284 V HA 0.136 4.256 4.120 0.000 0.000 0.258 284 V C -0.368 175.856 176.094 0.217 0.000 1.065 284 V CA 0.005 62.454 62.300 0.248 0.000 0.935 284 V CB -0.517 31.430 31.823 0.208 0.000 1.061 284 V HN 0.606 nan 8.190 nan 0.000 0.484 285 Y N 3.615 123.961 120.300 0.076 0.000 2.393 285 Y HA 0.487 5.037 4.550 0.000 0.000 0.341 285 Y C 0.565 176.319 175.900 -0.242 0.000 0.988 285 Y CA -0.452 57.583 58.100 -0.108 0.000 1.078 285 Y CB 1.999 40.331 38.460 -0.213 0.000 1.203 285 Y HN 0.535 nan 8.280 nan 0.000 0.453 286 S N 5.604 121.104 115.700 -0.333 0.000 2.510 286 S HA 0.447 4.917 4.470 0.000 0.000 0.279 286 S C -1.082 173.345 174.600 -0.287 0.000 1.284 286 S CA 0.053 58.114 58.200 -0.231 0.000 1.059 286 S CB -0.482 62.589 63.200 -0.216 0.000 0.901 286 S HN 0.484 nan 8.310 nan 0.000 0.491 287 F N 4.835 124.731 119.950 -0.089 0.000 2.611 287 F HA 0.569 5.096 4.527 0.000 0.000 0.324 287 F C -2.098 173.404 175.800 -0.496 0.000 1.061 287 F CA -2.159 55.685 58.000 -0.261 0.000 0.954 287 F CB 1.936 40.906 39.000 -0.051 0.000 1.301 287 F HN 0.372 nan 8.300 nan 0.000 0.482 288 P HA 0.323 nan 4.420 nan 0.000 0.281 288 P C -1.175 175.870 177.300 -0.425 0.000 1.252 288 P CA -0.061 62.656 63.100 -0.639 0.000 0.778 288 P CB 1.785 32.760 31.700 -1.207 0.000 0.895 289 V N 2.767 122.526 119.914 -0.257 0.000 3.078 289 V HA 0.578 4.698 4.120 0.000 0.000 0.311 289 V C 0.335 176.423 176.094 -0.011 0.000 1.138 289 V CA -0.558 61.653 62.300 -0.148 0.000 1.007 289 V CB 2.417 34.113 31.823 -0.212 0.000 1.045 289 V HN 0.728 nan 8.190 nan 0.000 0.432 290 T N 0.024 114.599 114.554 0.035 0.000 2.908 290 T HA 0.937 5.287 4.350 0.000 0.000 0.290 290 T C -0.536 174.221 174.700 0.094 0.000 1.034 290 T CA -0.441 61.715 62.100 0.094 0.000 1.010 290 T CB 2.053 70.989 68.868 0.113 0.000 1.068 290 T HN 1.379 nan 8.240 nan 0.000 0.481 291 A N 1.591 124.474 122.820 0.105 0.000 2.498 291 A HA 0.881 5.201 4.320 0.000 0.000 0.298 291 A C -0.791 176.868 177.584 0.124 0.000 1.075 291 A CA -0.976 51.149 52.037 0.147 0.000 0.714 291 A CB 1.788 20.907 19.000 0.198 0.000 1.299 291 A HN 1.020 nan 8.150 nan 0.000 0.407 292 K N 1.340 121.816 120.400 0.125 0.000 2.561 292 K HA 0.383 4.703 4.320 0.000 0.000 0.254 292 K C -1.324 175.325 176.600 0.082 0.000 0.942 292 K CA -0.434 55.906 56.287 0.088 0.000 0.818 292 K CB 1.076 33.612 32.500 0.060 0.000 1.306 292 K HN 0.712 nan 8.250 nan 0.000 0.435 293 D N 3.013 123.453 120.400 0.065 0.000 2.708 293 D HA -0.197 4.443 4.640 0.000 0.000 0.236 293 D C 0.603 176.927 176.300 0.039 0.000 1.146 293 D CA 1.905 55.930 54.000 0.041 0.000 0.662 293 D CB -1.133 39.680 40.800 0.022 0.000 1.059 293 D HN 1.110 nan 8.370 nan 0.000 0.428 294 G N -1.486 107.359 108.800 0.075 0.000 2.162 294 G HA2 -0.072 3.888 3.960 0.000 0.000 0.260 294 G HA3 -0.072 3.888 3.960 0.000 0.000 0.260 294 G C 0.308 175.303 174.900 0.159 0.000 0.976 294 G CA 0.697 45.813 45.100 0.028 0.000 0.655 294 G HN 1.291 nan 8.290 nan 0.000 0.533 295 A N -0.588 122.356 122.820 0.207 0.000 2.386 295 A HA 0.915 5.235 4.320 0.000 0.000 0.311 295 A C -0.503 177.179 177.584 0.163 0.000 1.068 295 A CA -0.340 51.787 52.037 0.149 0.000 0.743 295 A CB 1.237 20.238 19.000 0.001 0.000 1.258 295 A HN 1.611 nan 8.150 nan 0.000 0.429 296 Y N -0.295 120.065 120.300 0.099 0.000 2.587 296 Y HA 0.898 5.448 4.550 0.000 0.000 0.337 296 Y C -0.280 175.583 175.900 -0.061 0.000 1.065 296 Y CA -1.569 56.511 58.100 -0.034 0.000 1.126 296 Y CB 1.327 39.659 38.460 -0.214 0.000 1.279 296 Y HN 0.773 nan 8.280 nan 0.000 0.489 297 R N 1.312 121.924 120.500 0.187 0.000 2.548 297 R HA 0.620 4.960 4.340 0.000 0.000 0.280 297 R C -2.014 174.301 176.300 0.025 0.000 1.061 297 R CA -0.766 55.375 56.100 0.067 0.000 0.915 297 R CB 1.961 32.260 30.300 -0.001 0.000 1.210 297 R HN 0.780 nan 8.270 nan 0.000 0.442 298 V N 4.109 123.996 119.914 -0.044 0.000 2.763 298 V HA 0.032 4.152 4.120 0.000 0.000 0.306 298 V C 0.179 176.201 176.094 -0.121 0.000 1.059 298 V CA -0.145 62.075 62.300 -0.134 0.000 1.138 298 V CB 1.313 32.949 31.823 -0.310 0.000 0.940 298 V HN 0.490 nan 8.190 nan 0.000 0.489 299 V N 5.754 125.569 119.914 -0.165 0.000 2.387 299 V HA 0.199 4.319 4.120 0.000 0.000 0.260 299 V C 0.426 176.492 176.094 -0.047 0.000 1.054 299 V CA -0.122 62.059 62.300 -0.198 0.000 0.967 299 V CB -0.066 31.423 31.823 -0.558 0.000 1.036 299 V HN 0.924 nan 8.190 nan 0.000 0.481 300 E N 2.845 123.003 120.200 -0.071 0.000 2.232 300 E HA 0.667 5.017 4.350 0.000 0.000 0.265 300 E C 1.045 177.608 176.600 -0.063 0.000 1.001 300 E CA -0.091 56.224 56.400 -0.142 0.000 0.870 300 E CB 1.726 31.259 29.700 -0.277 0.000 1.175 300 E HN 0.760 nan 8.360 nan 0.000 0.407 301 G N 0.716 109.466 108.800 -0.082 0.000 2.194 301 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 301 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 301 G C 0.142 175.115 174.900 0.122 0.000 0.987 301 G CA -0.337 44.772 45.100 0.014 0.000 0.635 301 G HN 0.329 nan 8.290 nan 0.000 0.520 302 L N 1.414 122.774 121.223 0.228 0.000 2.453 302 L HA 0.300 4.640 4.340 0.000 0.000 0.272 302 L C 0.976 178.016 176.870 0.283 0.000 1.182 302 L CA -0.330 54.585 54.840 0.126 0.000 0.858 302 L CB 0.622 42.622 42.059 -0.098 0.000 1.120 302 L HN 0.112 nan 8.230 nan 0.000 0.474 303 E N 4.100 124.489 120.200 0.314 0.000 2.344 303 E HA 0.212 4.562 4.350 0.000 0.000 0.270 303 E C -0.722 176.071 176.600 0.323 0.000 1.021 303 E CA 0.072 56.648 56.400 0.292 0.000 0.887 303 E CB 0.811 30.665 29.700 0.257 0.000 0.997 303 E HN 0.372 nan 8.360 nan 0.000 0.429 304 I N 5.095 125.771 120.570 0.176 0.000 2.420 304 I HA 0.087 4.257 4.170 0.000 0.000 0.282 304 I C 0.168 176.272 176.117 -0.022 0.000 1.019 304 I CA -0.971 60.377 61.300 0.080 0.000 1.130 304 I CB 1.050 39.066 38.000 0.026 0.000 1.262 304 I HN 0.402 nan 8.210 nan 0.000 0.454 305 N N 4.563 123.188 118.700 -0.125 0.000 2.347 305 N HA 0.020 4.760 4.740 0.000 0.000 0.253 305 N C 0.839 176.294 175.510 -0.092 0.000 1.274 305 N CA -0.462 52.501 53.050 -0.145 0.000 0.941 305 N CB 0.634 38.948 38.487 -0.289 0.000 1.200 305 N HN 0.581 nan 8.380 nan 0.000 0.514 306 E N -0.786 119.383 120.200 -0.052 0.000 2.085 306 E HA -0.253 4.097 4.350 0.000 0.000 0.194 306 E C 1.340 177.924 176.600 -0.026 0.000 0.994 306 E CA 0.882 57.260 56.400 -0.037 0.000 0.801 306 E CB -0.211 29.481 29.700 -0.013 0.000 0.743 306 E HN 0.592 nan 8.360 nan 0.000 0.453 307 F N 1.054 120.943 119.950 -0.102 0.000 2.095 307 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 307 F C 2.099 177.824 175.800 -0.125 0.000 1.104 307 F CA 1.945 59.922 58.000 -0.038 0.000 1.232 307 F CB -0.506 38.587 39.000 0.154 0.000 0.987 307 F HN 0.113 nan 8.300 nan 0.000 0.475 308 A N 0.176 123.094 122.820 0.164 0.000 1.872 308 A HA -0.149 4.171 4.320 0.000 0.000 0.214 308 A C 2.166 179.512 177.584 -0.397 0.000 1.187 308 A CA 1.585 53.578 52.037 -0.074 0.000 0.614 308 A CB -0.782 18.392 19.000 0.290 0.000 0.826 308 A HN 0.383 nan 8.150 nan 0.000 0.442 309 R N 0.388 120.744 120.500 -0.240 0.000 2.096 309 R HA -0.154 4.186 4.340 0.000 0.000 0.240 309 R C 2.135 178.274 176.300 -0.267 0.000 1.139 309 R CA 2.188 58.148 56.100 -0.233 0.000 0.952 309 R CB -0.528 29.689 30.300 -0.139 0.000 0.854 309 R HN 0.370 nan 8.270 nan 0.000 0.436 310 K N 0.604 120.836 120.400 -0.279 0.000 2.020 310 K HA -0.164 4.156 4.320 0.000 0.000 0.212 310 K C 2.124 178.519 176.600 -0.342 0.000 1.050 310 K CA 2.104 58.223 56.287 -0.280 0.000 0.929 310 K CB -0.174 32.148 32.500 -0.297 0.000 0.714 310 K HN 0.247 nan 8.250 nan 0.000 0.443 311 R N -0.431 119.744 120.500 -0.542 0.000 2.115 311 R HA 0.066 4.406 4.340 0.000 0.000 0.226 311 R C 2.487 178.558 176.300 -0.382 0.000 1.100 311 R CA 1.155 56.920 56.100 -0.558 0.000 0.980 311 R CB -0.132 29.588 30.300 -0.965 0.000 0.875 311 R HN 0.208 nan 8.270 nan 0.000 0.445 312 M N 0.112 119.471 119.600 -0.401 0.000 2.229 312 M HA -0.142 4.338 4.480 0.000 0.000 0.264 312 M C 1.631 177.930 176.300 -0.001 0.000 1.063 312 M CA 1.635 56.854 55.300 -0.135 0.000 1.114 312 M CB 0.008 32.436 32.600 -0.285 0.000 1.387 312 M HN 0.132 nan 8.290 nan 0.000 0.420 313 E N 0.200 120.344 120.200 -0.093 0.000 2.158 313 E HA -0.095 4.255 4.350 0.000 0.000 0.191 313 E C 2.015 178.599 176.600 -0.026 0.000 0.982 313 E CA 0.668 57.040 56.400 -0.047 0.000 0.823 313 E CB 0.137 29.790 29.700 -0.078 0.000 0.766 313 E HN 0.385 nan 8.360 nan 0.000 0.468 314 I N 1.078 121.606 120.570 -0.071 0.000 2.127 314 I HA -0.257 3.913 4.170 0.000 0.000 0.241 314 I C 2.622 178.728 176.117 -0.017 0.000 1.075 314 I CA 1.556 62.819 61.300 -0.062 0.000 1.334 314 I CB -1.333 36.603 38.000 -0.106 0.000 1.040 314 I HN 0.154 nan 8.210 nan 0.000 0.405 315 T N 0.479 115.035 114.554 0.003 0.000 2.904 315 T HA -0.002 4.348 4.350 0.000 0.000 0.267 315 T C 1.922 176.687 174.700 0.107 0.000 1.059 315 T CA 1.307 63.418 62.100 0.018 0.000 1.137 315 T CB -0.036 68.817 68.868 -0.025 0.000 0.879 315 T HN 0.392 nan 8.240 nan 0.000 0.467 316 A N 0.705 123.668 122.820 0.239 0.000 1.898 316 A HA -0.066 4.254 4.320 0.000 0.000 0.216 316 A C 2.247 179.907 177.584 0.126 0.000 1.181 316 A CA 1.961 54.177 52.037 0.299 0.000 0.620 316 A CB -0.844 18.261 19.000 0.175 0.000 0.819 316 A HN 0.531 nan 8.150 nan 0.000 0.442 317 Q N 0.117 119.955 119.800 0.063 0.000 2.124 317 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 317 Q C 1.896 177.911 176.000 0.025 0.000 0.977 317 Q CA 2.159 57.980 55.803 0.029 0.000 0.850 317 Q CB -0.362 28.378 28.738 0.002 0.000 0.901 317 Q HN 0.771 nan 8.270 nan 0.000 0.429 318 E N -0.672 119.540 120.200 0.021 0.000 2.110 318 E HA -0.161 4.189 4.350 0.000 0.000 0.193 318 E C 1.805 178.417 176.600 0.019 0.000 0.988 318 E CA 0.940 57.345 56.400 0.008 0.000 0.804 318 E CB -0.093 29.602 29.700 -0.008 0.000 0.745 318 E HN 0.447 nan 8.360 nan 0.000 0.458 319 L N 0.499 121.749 121.223 0.046 0.000 2.093 319 L HA -0.154 4.186 4.340 0.000 0.000 0.208 319 L C 2.497 179.398 176.870 0.052 0.000 1.085 319 L CA 0.589 55.463 54.840 0.058 0.000 0.755 319 L CB -0.213 41.914 42.059 0.114 0.000 0.904 319 L HN 0.241 nan 8.230 nan 0.000 0.435 320 L N -0.577 120.678 121.223 0.053 0.000 2.046 320 L HA -0.225 4.115 4.340 0.000 0.000 0.208 320 L C 2.213 179.096 176.870 0.021 0.000 1.077 320 L CA 1.051 55.914 54.840 0.038 0.000 0.747 320 L CB -0.594 41.485 42.059 0.033 0.000 0.896 320 L HN 0.278 nan 8.230 nan 0.000 0.432 321 D N 0.029 120.438 120.400 0.015 0.000 2.117 321 D HA -0.186 4.454 4.640 0.000 0.000 0.197 321 D C 2.107 178.409 176.300 0.003 0.000 0.987 321 D CA 1.178 55.181 54.000 0.006 0.000 0.829 321 D CB -0.055 40.746 40.800 0.001 0.000 0.961 321 D HN 0.393 nan 8.370 nan 0.000 0.460 322 E N 0.054 120.257 120.200 0.004 0.000 2.072 322 E HA -0.123 4.227 4.350 0.000 0.000 0.191 322 E C 2.089 178.688 176.600 -0.003 0.000 0.985 322 E CA 0.432 56.831 56.400 -0.001 0.000 0.801 322 E CB -0.097 29.601 29.700 -0.003 0.000 0.750 322 E HN 0.230 nan 8.360 nan 0.000 0.452 323 M N 1.041 120.643 119.600 0.003 0.000 2.117 323 M HA -0.210 4.270 4.480 0.000 0.000 0.262 323 M C 2.323 178.619 176.300 -0.006 0.000 1.065 323 M CA 1.547 56.845 55.300 -0.003 0.000 1.114 323 M CB -0.007 32.599 32.600 0.011 0.000 1.361 323 M HN 0.009 nan 8.290 nan 0.000 0.408 324 E N 0.037 120.238 120.200 0.000 0.000 2.085 324 E HA -0.280 4.070 4.350 0.000 0.000 0.194 324 E C 1.826 178.424 176.600 -0.004 0.000 0.994 324 E CA 1.763 58.162 56.400 -0.001 0.000 0.801 324 E CB -0.212 29.489 29.700 0.001 0.000 0.743 324 E HN 0.695 nan 8.360 nan 0.000 0.453 325 Q N 0.134 119.932 119.800 -0.004 0.000 2.050 325 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 325 Q C 2.526 178.523 176.000 -0.005 0.000 0.980 325 Q CA 2.092 57.893 55.803 -0.003 0.000 0.840 325 Q CB -0.158 28.578 28.738 -0.002 0.000 0.898 325 Q HN 0.435 nan 8.270 nan 0.000 0.424 326 V N -1.221 118.687 119.914 -0.009 0.000 2.515 326 V HA -0.184 3.936 4.120 0.000 0.000 0.250 326 V C 2.131 178.216 176.094 -0.015 0.000 1.058 326 V CA 1.875 64.168 62.300 -0.012 0.000 1.064 326 V CB -0.581 31.228 31.823 -0.023 0.000 0.675 326 V HN 0.184 nan 8.190 nan 0.000 0.461 327 K N 1.036 121.426 120.400 -0.016 0.000 2.057 327 K HA -0.002 4.318 4.320 0.000 0.000 0.206 327 K C 2.237 178.832 176.600 -0.009 0.000 1.050 327 K CA 1.449 57.727 56.287 -0.015 0.000 0.935 327 K CB -0.470 32.022 32.500 -0.013 0.000 0.715 327 K HN 0.546 nan 8.250 nan 0.000 0.439 328 A N 0.923 123.740 122.820 -0.005 0.000 2.019 328 A HA -0.075 4.245 4.320 0.000 0.000 0.219 328 A C 1.879 179.463 177.584 -0.001 0.000 1.164 328 A CA 1.044 53.079 52.037 -0.003 0.000 0.644 328 A CB -0.383 18.616 19.000 -0.002 0.000 0.805 328 A HN 0.320 nan 8.150 nan 0.000 0.449 329 L N -1.274 119.949 121.223 -0.001 0.000 2.554 329 L HA 0.154 4.494 4.340 0.000 0.000 0.226 329 L C 1.629 178.500 176.870 0.002 0.000 1.137 329 L CA 0.510 55.351 54.840 0.002 0.000 0.863 329 L CB -0.258 41.804 42.059 0.006 0.000 0.985 329 L HN 0.576 nan 8.230 nan 0.000 0.451 330 G N 0.186 108.984 108.800 -0.002 0.000 2.147 330 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 330 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 330 G C 0.742 175.639 174.900 -0.005 0.000 1.005 330 G CA 0.303 45.401 45.100 -0.004 0.000 0.713 330 G HN 0.341 nan 8.290 nan 0.000 0.515 331 L N -0.486 120.733 121.223 -0.007 0.000 2.313 331 L HA 0.339 4.679 4.340 0.000 0.000 0.214 331 L C 1.801 178.655 176.870 -0.027 0.000 1.119 331 L CA 1.285 56.120 54.840 -0.007 0.000 0.809 331 L CB -0.297 41.763 42.059 0.000 0.000 0.933 331 L HN 0.670 nan 8.230 nan 0.000 0.449 332 I N 0.000 120.547 120.570 -0.039 0.000 2.984 332 I HA 0.000 4.170 4.170 0.000 0.000 0.288 332 I CA 0.000 61.263 61.300 -0.062 0.000 1.566 332 I CB 0.000 37.938 38.000 -0.103 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494