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 3apz_1_B DATA FIRST_RESID 9 DATA SEQUENCE DPFSLVADEL SLLSNKLREM VLAEVPXXXX XXXXXXXXGV QGKQFRSTIL DATA SEQUENCE LLMATALDVX XXXXXXXXXX XXXTSELRVR QRGIAEITEM IHVASLLHDD DATA SEQUENCE VLXXXXXXXX XXXXXXXMGN KMSVLAGDFL LSRACGALAA LKNTEVVALL DATA SEQUENCE ATAVEHLVTG ETMEITSSTE QRYSMDYYMQ KTYYKTASLI SNSCKAVAVL DATA SEQUENCE TGQTAEVAVL AFEYGRNLGL AFQLIDDILD FTGTSASLGK GSLSDIRHGV DATA SEQUENCE ITAPILFAME EFPQLREVVD QVEKDPRNVD IALEYLGKSK GIQRARELAM DATA SEQUENCE EHANLAAAAI GSLPETDNED VKRSRRALID LTHRVITRNK 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.329 176.300 0.049 0.000 2.045 9 D CA 0.000 54.052 54.000 0.086 0.000 0.868 9 D CB 0.000 40.877 40.800 0.129 0.000 0.688 10 P HA -0.239 nan 4.420 nan 0.000 0.219 10 P C 1.493 178.653 177.300 -0.234 0.000 1.158 10 P CA 1.391 64.366 63.100 -0.208 0.000 0.895 10 P CB 0.041 31.509 31.700 -0.386 0.000 0.792 11 F N 1.678 121.657 119.950 0.048 0.000 2.009 11 F HA -0.146 4.383 4.527 0.005 0.000 0.293 11 F C 2.923 178.739 175.800 0.026 0.000 1.156 11 F CA 1.990 60.015 58.000 0.041 0.000 1.168 11 F CB -1.964 37.068 39.000 0.053 0.000 0.981 11 F HN -0.063 nan 8.300 nan 0.000 0.475 12 S N 0.646 116.490 115.700 0.239 0.000 2.461 12 S HA -0.247 4.227 4.470 0.006 0.000 0.249 12 S C 1.819 176.464 174.600 0.076 0.000 1.012 12 S CA 1.331 59.608 58.200 0.129 0.000 0.982 12 S CB -1.102 62.160 63.200 0.104 0.000 0.764 12 S HN 0.340 nan 8.310 nan 0.000 0.506 13 L N 1.861 123.116 121.223 0.055 0.000 2.217 13 L HA 0.146 4.490 4.340 0.006 0.000 0.211 13 L C 1.629 178.505 176.870 0.011 0.000 1.107 13 L CA 1.308 56.157 54.840 0.017 0.000 0.783 13 L CB -0.085 41.965 42.059 -0.015 0.000 0.919 13 L HN 0.453 nan 8.230 nan 0.000 0.442 14 V N -4.610 115.318 119.914 0.023 0.000 2.991 14 V HA 0.549 4.673 4.120 0.006 0.000 0.355 14 V C 1.648 177.768 176.094 0.043 0.000 1.384 14 V CA 0.158 62.468 62.300 0.018 0.000 1.171 14 V CB -0.764 31.056 31.823 -0.004 0.000 1.190 14 V HN 0.162 nan 8.190 nan 0.000 0.540 15 A N 0.185 123.041 122.820 0.060 0.000 2.125 15 A HA -0.084 4.240 4.320 0.006 0.000 0.219 15 A C 1.737 179.345 177.584 0.040 0.000 1.156 15 A CA 2.061 54.136 52.037 0.064 0.000 0.671 15 A CB -0.347 18.693 19.000 0.067 0.000 0.794 15 A HN 0.583 nan 8.150 nan 0.000 0.459 16 D N -0.223 120.194 120.400 0.029 0.000 2.107 16 D HA -0.077 4.567 4.640 0.006 0.000 0.204 16 D C 1.833 178.143 176.300 0.016 0.000 0.978 16 D CA 0.936 54.947 54.000 0.019 0.000 0.852 16 D CB -0.476 40.332 40.800 0.013 0.000 1.008 16 D HN 0.345 nan 8.370 nan 0.000 0.458 17 E N 0.238 120.445 120.200 0.012 0.000 2.253 17 E HA -0.196 4.157 4.350 0.006 0.000 0.202 17 E C 2.102 178.709 176.600 0.011 0.000 1.014 17 E CA 0.453 56.857 56.400 0.006 0.000 0.823 17 E CB -0.133 29.567 29.700 -0.001 0.000 0.736 17 E HN 0.196 nan 8.360 nan 0.000 0.478 18 L N 0.191 121.427 121.223 0.023 0.000 2.162 18 L HA -0.036 4.308 4.340 0.006 0.000 0.205 18 L C 2.250 179.134 176.870 0.024 0.000 1.086 18 L CA 1.052 55.910 54.840 0.029 0.000 0.778 18 L CB -0.061 42.029 42.059 0.052 0.000 0.928 18 L HN -0.118 nan 8.230 nan 0.000 0.446 19 S N -0.659 115.054 115.700 0.023 0.000 2.474 19 S HA -0.087 4.387 4.470 0.006 0.000 0.235 19 S C 1.856 176.465 174.600 0.014 0.000 0.997 19 S CA 0.796 59.007 58.200 0.018 0.000 0.949 19 S CB -0.255 62.956 63.200 0.017 0.000 0.766 19 S HN 0.312 nan 8.310 nan 0.000 0.517 20 L N 0.888 122.118 121.223 0.012 0.000 2.027 20 L HA -0.035 4.309 4.340 0.006 0.000 0.206 20 L C 2.050 178.925 176.870 0.008 0.000 1.074 20 L CA 1.149 55.994 54.840 0.008 0.000 0.745 20 L CB -0.262 41.800 42.059 0.005 0.000 0.898 20 L HN 0.316 nan 8.230 nan 0.000 0.433 21 L N -1.986 119.242 121.223 0.009 0.000 2.056 21 L HA -0.184 4.160 4.340 0.006 0.000 0.207 21 L C 2.687 179.564 176.870 0.012 0.000 1.078 21 L CA 0.969 55.814 54.840 0.009 0.000 0.749 21 L CB -0.609 41.455 42.059 0.008 0.000 0.901 21 L HN 0.184 nan 8.230 nan 0.000 0.433 22 S N 0.015 115.724 115.700 0.015 0.000 2.368 22 S HA -0.142 4.331 4.470 0.006 0.000 0.225 22 S C 1.787 176.395 174.600 0.014 0.000 1.030 22 S CA 1.362 59.572 58.200 0.016 0.000 0.999 22 S CB -0.158 63.052 63.200 0.017 0.000 0.844 22 S HN 0.451 nan 8.310 nan 0.000 0.459 23 N N 1.264 119.972 118.700 0.012 0.000 2.109 23 N HA -0.062 4.682 4.740 0.006 0.000 0.188 23 N C 1.581 177.098 175.510 0.011 0.000 1.034 23 N CA 0.842 53.899 53.050 0.011 0.000 0.846 23 N CB -0.505 37.988 38.487 0.010 0.000 1.010 23 N HN 0.388 nan 8.380 nan 0.000 0.425 24 K N 0.780 121.186 120.400 0.010 0.000 2.520 24 K HA -0.094 4.230 4.320 0.006 0.000 0.197 24 K C 1.252 177.860 176.600 0.013 0.000 1.044 24 K CA 0.341 56.634 56.287 0.010 0.000 0.938 24 K CB -0.089 32.415 32.500 0.007 0.000 0.767 24 K HN 0.003 nan 8.250 nan 0.000 0.481 25 L N 1.478 122.710 121.223 0.015 0.000 2.599 25 L HA 0.007 4.350 4.340 0.006 0.000 0.230 25 L C 1.630 178.512 176.870 0.019 0.000 1.141 25 L CA 0.705 55.556 54.840 0.018 0.000 0.877 25 L CB -0.222 41.849 42.059 0.019 0.000 1.009 25 L HN 0.081 nan 8.230 nan 0.000 0.447 26 R N 0.612 121.122 120.500 0.016 0.000 2.328 26 R HA -0.102 4.241 4.340 0.006 0.000 0.200 26 R C 1.219 177.530 176.300 0.018 0.000 0.983 26 R CA 1.055 57.164 56.100 0.016 0.000 1.062 26 R CB -0.571 29.736 30.300 0.013 0.000 0.956 26 R HN 0.615 nan 8.270 nan 0.000 0.479 27 E N 0.317 120.530 120.200 0.021 0.000 2.331 27 E HA -0.203 4.150 4.350 0.006 0.000 0.199 27 E C 1.189 177.807 176.600 0.030 0.000 1.008 27 E CA 1.018 57.434 56.400 0.026 0.000 0.843 27 E CB -0.453 29.266 29.700 0.031 0.000 0.761 27 E HN 0.347 nan 8.360 nan 0.000 0.507 28 M N 1.851 121.467 119.600 0.027 0.000 3.442 28 M HA 0.162 4.646 4.480 0.006 0.000 0.232 28 M C -1.166 175.145 176.300 0.018 0.000 1.508 28 M CA 0.169 55.484 55.300 0.025 0.000 1.647 28 M CB 0.036 32.650 32.600 0.023 0.000 1.126 28 M HN -0.042 nan 8.290 nan 0.000 0.557 29 V N 5.652 125.577 119.914 0.018 0.000 2.666 29 V HA 0.303 4.427 4.120 0.006 0.000 0.261 29 V C -0.853 175.248 176.094 0.012 0.000 0.892 29 V CA -0.409 61.899 62.300 0.013 0.000 0.937 29 V CB 0.927 32.758 31.823 0.012 0.000 1.063 29 V HN 0.639 nan 8.190 nan 0.000 0.494 30 L N 2.478 123.706 121.223 0.009 0.000 2.372 30 L HA 0.835 5.179 4.340 0.006 0.000 0.273 30 L C 0.680 177.550 176.870 -0.000 0.000 0.989 30 L CA -0.461 54.382 54.840 0.005 0.000 0.841 30 L CB 1.846 43.907 42.059 0.004 0.000 1.225 30 L HN 0.508 nan 8.230 nan 0.000 0.414 31 A N 3.249 126.069 122.820 -0.001 0.000 2.262 31 A HA 0.589 4.912 4.320 0.006 0.000 0.273 31 A C -0.015 177.565 177.584 -0.006 0.000 1.202 31 A CA -0.127 51.909 52.037 -0.002 0.000 0.811 31 A CB 0.459 19.459 19.000 -0.001 0.000 1.159 31 A HN 0.661 nan 8.150 nan 0.000 0.505 32 E N -1.677 118.519 120.200 -0.007 0.000 2.355 32 E HA 0.609 4.962 4.350 0.006 0.000 0.261 32 E C -0.903 175.692 176.600 -0.008 0.000 0.943 32 E CA -0.479 55.915 56.400 -0.009 0.000 0.806 32 E CB 1.651 31.346 29.700 -0.010 0.000 1.286 32 E HN 0.931 nan 8.360 nan 0.000 0.424 33 V N -1.760 118.148 119.914 -0.010 0.000 3.114 33 V HA 0.682 4.806 4.120 0.006 0.000 0.308 33 V C -2.213 173.876 176.094 -0.009 0.000 1.168 33 V CA -1.584 60.710 62.300 -0.009 0.000 1.015 33 V CB 0.333 32.150 31.823 -0.009 0.000 1.050 33 V HN 0.539 nan 8.190 nan 0.000 0.433 48 V N -1.482 118.458 119.914 0.044 0.000 2.649 48 V HA -0.029 4.095 4.120 0.006 0.000 0.248 48 V C 2.355 178.469 176.094 0.033 0.000 1.054 48 V CA 2.028 64.348 62.300 0.033 0.000 1.073 48 V CB -0.414 31.419 31.823 0.017 0.000 0.699 48 V HN 0.500 nan 8.190 nan 0.000 0.463 49 Q N 1.431 121.253 119.800 0.038 0.000 2.096 49 Q HA -0.141 4.202 4.340 0.006 0.000 0.204 49 Q C 2.239 178.285 176.000 0.077 0.000 0.982 49 Q CA 2.354 58.186 55.803 0.048 0.000 0.850 49 Q CB -0.622 28.160 28.738 0.073 0.000 0.901 49 Q HN 0.704 nan 8.270 nan 0.000 0.422 50 G N 0.611 109.445 108.800 0.057 0.000 2.422 50 G HA2 -0.248 3.716 3.960 0.006 0.000 0.218 50 G HA3 -0.248 3.716 3.960 0.006 0.000 0.218 50 G C 1.240 176.140 174.900 -0.001 0.000 1.146 50 G CA 0.910 46.019 45.100 0.016 0.000 0.769 50 G HN 0.313 nan 8.290 nan 0.000 0.547 51 K N -0.208 120.202 120.400 0.017 0.000 2.062 51 K HA 0.006 4.329 4.320 0.006 0.000 0.205 51 K C 2.523 179.147 176.600 0.040 0.000 1.051 51 K CA 0.996 57.287 56.287 0.006 0.000 0.941 51 K CB -0.191 32.323 32.500 0.024 0.000 0.719 51 K HN 0.292 nan 8.250 nan 0.000 0.440 52 Q N 0.139 119.990 119.800 0.085 0.000 2.084 52 Q HA -0.179 4.165 4.340 0.006 0.000 0.202 52 Q C 1.940 178.117 176.000 0.295 0.000 0.978 52 Q CA 1.419 57.315 55.803 0.155 0.000 0.844 52 Q CB -0.060 28.731 28.738 0.087 0.000 0.898 52 Q HN 0.229 nan 8.270 nan 0.000 0.426 53 F N 0.916 120.919 119.950 0.088 0.000 2.060 53 F HA -0.131 4.399 4.527 0.005 0.000 0.295 53 F C 2.236 178.014 175.800 -0.038 0.000 1.120 53 F CA 1.597 59.638 58.000 0.068 0.000 1.205 53 F CB -0.306 38.611 39.000 -0.139 0.000 0.986 53 F HN -0.081 nan 8.300 nan 0.000 0.470 54 R N -0.141 120.230 120.500 -0.215 0.000 2.096 54 R HA -0.175 4.169 4.340 0.006 0.000 0.240 54 R C 2.441 178.606 176.300 -0.224 0.000 1.139 54 R CA 1.906 57.810 56.100 -0.326 0.000 0.952 54 R CB -0.821 29.341 30.300 -0.231 0.000 0.854 54 R HN 0.282 nan 8.270 nan 0.000 0.436 55 S N -0.323 115.313 115.700 -0.107 0.000 2.356 55 S HA -0.122 4.352 4.470 0.006 0.000 0.223 55 S C 1.942 176.501 174.600 -0.069 0.000 1.032 55 S CA 1.718 59.879 58.200 -0.066 0.000 1.005 55 S CB -0.239 62.954 63.200 -0.013 0.000 0.867 55 S HN 0.394 nan 8.310 nan 0.000 0.449 56 T N 2.575 117.108 114.554 -0.035 0.000 2.759 56 T HA -0.027 4.327 4.350 0.006 0.000 0.269 56 T C 1.692 176.296 174.700 -0.161 0.000 1.042 56 T CA 1.087 63.149 62.100 -0.063 0.000 1.140 56 T CB -0.417 68.430 68.868 -0.035 0.000 0.864 56 T HN 0.290 nan 8.240 nan 0.000 0.455 57 I N 0.609 121.039 120.570 -0.233 0.000 2.099 57 I HA -0.175 3.999 4.170 0.006 0.000 0.239 57 I C 2.338 178.356 176.117 -0.165 0.000 1.066 57 I CA 1.341 62.508 61.300 -0.221 0.000 1.324 57 I CB -0.423 37.396 38.000 -0.302 0.000 1.037 57 I HN 0.203 nan 8.210 nan 0.000 0.401 58 L N 0.190 121.324 121.223 -0.148 0.000 1.990 58 L HA -0.267 4.077 4.340 0.006 0.000 0.213 58 L C 2.603 179.418 176.870 -0.093 0.000 1.072 58 L CA 1.595 56.370 54.840 -0.107 0.000 0.755 58 L CB -0.760 41.245 42.059 -0.091 0.000 0.889 58 L HN 0.284 nan 8.230 nan 0.000 0.432 59 L N -0.576 120.598 121.223 -0.083 0.000 1.989 59 L HA -0.263 4.081 4.340 0.006 0.000 0.211 59 L C 2.594 179.413 176.870 -0.085 0.000 1.071 59 L CA 1.328 56.127 54.840 -0.068 0.000 0.749 59 L CB -0.640 41.390 42.059 -0.048 0.000 0.890 59 L HN 0.238 nan 8.230 nan 0.000 0.431 60 L N -1.081 120.076 121.223 -0.110 0.000 2.013 60 L HA -0.281 4.063 4.340 0.006 0.000 0.212 60 L C 2.706 179.487 176.870 -0.149 0.000 1.073 60 L CA 1.390 56.151 54.840 -0.132 0.000 0.753 60 L CB -0.438 41.521 42.059 -0.168 0.000 0.890 60 L HN 0.345 nan 8.230 nan 0.000 0.432 61 M N 0.049 119.548 119.600 -0.170 0.000 2.149 61 M HA -0.174 4.310 4.480 0.006 0.000 0.261 61 M C 2.250 178.480 176.300 -0.117 0.000 1.064 61 M CA 2.064 57.258 55.300 -0.177 0.000 1.102 61 M CB -0.428 32.073 32.600 -0.165 0.000 1.369 61 M HN 0.198 nan 8.290 nan 0.000 0.408 62 A N -1.288 121.477 122.820 -0.091 0.000 1.908 62 A HA -0.155 4.169 4.320 0.006 0.000 0.218 62 A C 2.102 179.648 177.584 -0.063 0.000 1.181 62 A CA 2.228 54.226 52.037 -0.066 0.000 0.627 62 A CB -1.365 17.602 19.000 -0.054 0.000 0.818 62 A HN 0.592 nan 8.150 nan 0.000 0.445 63 T N -0.223 114.289 114.554 -0.070 0.000 3.160 63 T HA 0.304 4.658 4.350 0.006 0.000 0.257 63 T C 1.589 176.248 174.700 -0.069 0.000 1.147 63 T CA 0.740 62.803 62.100 -0.061 0.000 1.064 63 T CB 0.013 68.846 68.868 -0.059 0.000 0.949 63 T HN 0.532 nan 8.240 nan 0.000 0.526 64 A N 0.716 123.483 122.820 -0.088 0.000 2.238 64 A HA 0.484 4.807 4.320 0.006 0.000 0.210 64 A C 0.541 178.079 177.584 -0.077 0.000 1.179 64 A CA 0.078 52.057 52.037 -0.097 0.000 0.827 64 A CB -0.110 18.803 19.000 -0.144 0.000 0.856 64 A HN 0.445 nan 8.150 nan 0.000 0.488 65 L N 0.295 121.480 121.223 -0.063 0.000 2.346 65 L HA 0.395 4.739 4.340 0.006 0.000 0.276 65 L C -0.987 175.861 176.870 -0.037 0.000 1.006 65 L CA -0.894 53.917 54.840 -0.048 0.000 0.817 65 L CB 1.628 43.661 42.059 -0.044 0.000 1.272 65 L HN -0.016 nan 8.230 nan 0.000 0.421 66 D N 1.727 122.108 120.400 -0.031 0.000 2.390 66 D HA 0.199 4.843 4.640 0.006 0.000 0.249 66 D C 0.240 176.526 176.300 -0.022 0.000 1.144 66 D CA -0.009 53.976 54.000 -0.025 0.000 0.880 66 D CB 1.904 42.691 40.800 -0.021 0.000 1.182 66 D HN 0.072 nan 8.370 nan 0.000 0.451 83 S N 1.485 117.179 115.700 -0.010 0.000 2.593 83 S HA 0.109 4.582 4.470 0.006 0.000 0.217 83 S C 1.473 176.067 174.600 -0.009 0.000 0.966 83 S CA 0.287 58.481 58.200 -0.009 0.000 0.914 83 S CB 0.006 63.202 63.200 -0.007 0.000 0.776 83 S HN 0.503 nan 8.310 nan 0.000 0.523 84 E N 0.387 120.581 120.200 -0.010 0.000 2.400 84 E HA 0.098 4.452 4.350 0.006 0.000 0.195 84 E C 1.546 178.139 176.600 -0.011 0.000 1.012 84 E CA 0.211 56.605 56.400 -0.010 0.000 0.875 84 E CB 0.048 29.742 29.700 -0.009 0.000 0.859 84 E HN 0.258 nan 8.360 nan 0.000 0.498 85 L N 1.131 122.346 121.223 -0.013 0.000 2.221 85 L HA 0.088 4.432 4.340 0.006 0.000 0.202 85 L C 2.358 179.218 176.870 -0.016 0.000 1.074 85 L CA 1.192 56.023 54.840 -0.015 0.000 0.795 85 L CB -0.137 41.913 42.059 -0.016 0.000 0.960 85 L HN -0.134 nan 8.230 nan 0.000 0.458 86 R N -0.873 119.618 120.500 -0.016 0.000 2.133 86 R HA -0.190 4.153 4.340 0.006 0.000 0.247 86 R C 2.135 178.426 176.300 -0.015 0.000 1.151 86 R CA 2.036 58.126 56.100 -0.017 0.000 0.971 86 R CB -0.496 29.795 30.300 -0.015 0.000 0.866 86 R HN 0.375 nan 8.270 nan 0.000 0.447 87 V N 0.564 120.470 119.914 -0.013 0.000 2.488 87 V HA -0.110 4.014 4.120 0.006 0.000 0.246 87 V C 2.079 178.165 176.094 -0.014 0.000 1.046 87 V CA 1.467 63.760 62.300 -0.012 0.000 1.053 87 V CB -0.247 31.570 31.823 -0.010 0.000 0.679 87 V HN 0.377 nan 8.190 nan 0.000 0.458 88 R N -0.504 119.987 120.500 -0.015 0.000 2.075 88 R HA -0.113 4.231 4.340 0.006 0.000 0.232 88 R C 2.388 178.678 176.300 -0.018 0.000 1.126 88 R CA 1.829 57.919 56.100 -0.016 0.000 0.963 88 R CB -0.365 29.926 30.300 -0.015 0.000 0.858 88 R HN 0.601 nan 8.270 nan 0.000 0.435 89 Q N 0.253 120.041 119.800 -0.020 0.000 2.084 89 Q HA -0.109 4.235 4.340 0.006 0.000 0.202 89 Q C 2.101 178.086 176.000 -0.025 0.000 0.978 89 Q CA 1.172 56.961 55.803 -0.023 0.000 0.844 89 Q CB -0.093 28.629 28.738 -0.027 0.000 0.898 89 Q HN 0.258 nan 8.270 nan 0.000 0.426 90 R N 0.052 120.539 120.500 -0.021 0.000 2.193 90 R HA -0.091 4.252 4.340 0.006 0.000 0.229 90 R C 2.222 178.511 176.300 -0.019 0.000 1.110 90 R CA 1.001 57.089 56.100 -0.020 0.000 0.988 90 R CB -0.396 29.895 30.300 -0.015 0.000 0.871 90 R HN 0.352 nan 8.270 nan 0.000 0.458 91 G N 1.680 110.469 108.800 -0.018 0.000 2.421 91 G HA2 -0.202 3.761 3.960 0.006 0.000 0.216 91 G HA3 -0.202 3.761 3.960 0.006 0.000 0.216 91 G C 1.393 176.280 174.900 -0.021 0.000 1.171 91 G CA 0.249 45.338 45.100 -0.019 0.000 0.775 91 G HN 0.090 nan 8.290 nan 0.000 0.543 92 I N 2.054 122.611 120.570 -0.022 0.000 2.335 92 I HA -0.167 4.007 4.170 0.006 0.000 0.251 92 I C 3.140 179.241 176.117 -0.028 0.000 1.129 92 I CA 1.156 62.441 61.300 -0.024 0.000 1.402 92 I CB -1.273 36.713 38.000 -0.023 0.000 1.069 92 I HN 0.263 nan 8.210 nan 0.000 0.424 93 A N 0.516 123.319 122.820 -0.030 0.000 2.015 93 A HA -0.160 4.164 4.320 0.006 0.000 0.219 93 A C 2.225 179.794 177.584 -0.024 0.000 1.163 93 A CA 1.181 53.198 52.037 -0.033 0.000 0.646 93 A CB -0.350 18.631 19.000 -0.032 0.000 0.806 93 A HN 0.509 nan 8.150 nan 0.000 0.448 94 E N -0.495 119.694 120.200 -0.018 0.000 2.042 94 E HA -0.076 4.278 4.350 0.006 0.000 0.189 94 E C 1.680 178.273 176.600 -0.013 0.000 0.974 94 E CA 0.881 57.274 56.400 -0.012 0.000 0.806 94 E CB -0.288 29.405 29.700 -0.011 0.000 0.769 94 E HN 0.481 nan 8.360 nan 0.000 0.451 95 I N 1.680 122.239 120.570 -0.019 0.000 2.194 95 I HA -0.298 3.875 4.170 0.006 0.000 0.246 95 I C 2.335 178.443 176.117 -0.014 0.000 1.093 95 I CA 1.585 62.872 61.300 -0.022 0.000 1.355 95 I CB -0.831 37.154 38.000 -0.025 0.000 1.046 95 I HN 0.088 nan 8.210 nan 0.000 0.413 96 T N -0.521 114.024 114.554 -0.016 0.000 2.684 96 T HA -0.233 4.121 4.350 0.006 0.000 0.267 96 T C 1.882 176.590 174.700 0.013 0.000 1.036 96 T CA 1.685 63.777 62.100 -0.014 0.000 1.148 96 T CB -0.232 68.610 68.868 -0.042 0.000 0.863 96 T HN 0.265 nan 8.240 nan 0.000 0.436 97 E N 0.944 121.150 120.200 0.011 0.000 2.077 97 E HA -0.064 4.290 4.350 0.006 0.000 0.193 97 E C 2.134 178.776 176.600 0.070 0.000 0.989 97 E CA 1.263 57.693 56.400 0.050 0.000 0.800 97 E CB -0.357 29.363 29.700 0.032 0.000 0.746 97 E HN 0.499 nan 8.360 nan 0.000 0.452 98 M N -0.401 119.216 119.600 0.028 0.000 2.065 98 M HA -0.175 4.309 4.480 0.006 0.000 0.259 98 M C 2.292 178.594 176.300 0.003 0.000 1.071 98 M CA 1.663 56.969 55.300 0.009 0.000 1.109 98 M CB -0.497 32.093 32.600 -0.017 0.000 1.313 98 M HN 0.131 nan 8.290 nan 0.000 0.408 99 I N -1.029 119.541 120.570 0.001 0.000 2.248 99 I HA -0.376 3.797 4.170 0.006 0.000 0.248 99 I C 2.640 178.765 176.117 0.014 0.000 1.107 99 I CA 1.424 62.717 61.300 -0.012 0.000 1.373 99 I CB -0.847 37.149 38.000 -0.006 0.000 1.055 99 I HN 0.432 nan 8.210 nan 0.000 0.418 100 H N 0.893 119.937 119.070 -0.043 0.000 2.270 100 H HA -0.148 4.412 4.556 0.006 0.000 0.299 100 H C 2.411 177.721 175.328 -0.030 0.000 1.077 100 H CA 2.158 58.185 56.048 -0.035 0.000 1.294 100 H CB 0.146 29.892 29.762 -0.026 0.000 1.371 100 H HN 0.100 nan 8.280 nan 0.000 0.491 101 V N 1.377 121.258 119.914 -0.055 0.000 2.453 101 V HA -0.287 3.837 4.120 0.006 0.000 0.252 101 V C 2.899 178.927 176.094 -0.110 0.000 1.068 101 V CA 1.571 63.812 62.300 -0.098 0.000 1.070 101 V CB -1.066 30.752 31.823 -0.008 0.000 0.664 101 V HN 0.580 nan 8.190 nan 0.000 0.461 102 A N 0.490 123.248 122.820 -0.103 0.000 2.015 102 A HA -0.144 4.179 4.320 0.006 0.000 0.219 102 A C 2.481 179.935 177.584 -0.216 0.000 1.163 102 A CA 1.815 53.762 52.037 -0.151 0.000 0.646 102 A CB -0.486 18.410 19.000 -0.174 0.000 0.806 102 A HN 0.690 nan 8.150 nan 0.000 0.448 103 S N -0.118 115.469 115.700 -0.189 0.000 2.414 103 S HA 0.020 4.493 4.470 0.006 0.000 0.227 103 S C 1.828 176.357 174.600 -0.118 0.000 1.022 103 S CA 1.031 59.139 58.200 -0.153 0.000 0.958 103 S CB -0.599 62.529 63.200 -0.119 0.000 0.797 103 S HN 0.442 nan 8.310 nan 0.000 0.493 104 L N 0.610 121.721 121.223 -0.187 0.000 2.056 104 L HA 0.012 4.355 4.340 0.006 0.000 0.207 104 L C 2.625 179.471 176.870 -0.040 0.000 1.078 104 L CA 0.998 55.758 54.840 -0.133 0.000 0.749 104 L CB -0.679 41.267 42.059 -0.188 0.000 0.901 104 L HN 0.281 nan 8.230 nan 0.000 0.433 105 L N -0.867 120.342 121.223 -0.023 0.000 1.970 105 L HA -0.280 4.064 4.340 0.006 0.000 0.212 105 L C 2.574 179.524 176.870 0.133 0.000 1.071 105 L CA 1.553 56.421 54.840 0.048 0.000 0.751 105 L CB -0.720 41.378 42.059 0.064 0.000 0.889 105 L HN 0.294 nan 8.230 nan 0.000 0.432 106 H N -1.526 117.530 119.070 -0.023 0.000 2.489 106 H HA -0.196 4.363 4.556 0.006 0.000 0.293 106 H C 1.679 176.997 175.328 -0.016 0.000 1.066 106 H CA 0.925 56.964 56.048 -0.015 0.000 1.305 106 H CB 0.194 29.949 29.762 -0.013 0.000 1.386 106 H HN 0.408 nan 8.280 nan 0.000 0.551 107 D N 0.356 120.815 120.400 0.098 0.000 2.144 107 D HA -0.131 4.513 4.640 0.006 0.000 0.200 107 D C 1.706 178.024 176.300 0.029 0.000 0.978 107 D CA 0.993 55.020 54.000 0.045 0.000 0.833 107 D CB 0.011 40.818 40.800 0.012 0.000 0.961 107 D HN 0.211 nan 8.370 nan 0.000 0.470 108 D N -0.230 120.185 120.400 0.026 0.000 2.104 108 D HA -0.137 4.507 4.640 0.006 0.000 0.194 108 D C 2.323 178.628 176.300 0.008 0.000 0.994 108 D CA 0.627 54.636 54.000 0.015 0.000 0.830 108 D CB -0.480 40.328 40.800 0.013 0.000 0.959 108 D HN 0.114 nan 8.370 nan 0.000 0.452 109 V N 1.300 121.216 119.914 0.003 0.000 2.313 109 V HA -0.241 3.882 4.120 0.006 0.000 0.253 109 V C 1.718 177.805 176.094 -0.013 0.000 1.070 109 V CA 1.219 63.508 62.300 -0.019 0.000 1.057 109 V CB -0.381 31.407 31.823 -0.058 0.000 0.653 109 V HN 0.144 nan 8.190 nan 0.000 0.450 127 G N -0.621 108.178 108.800 -0.001 0.000 3.083 127 G HA2 0.095 4.059 3.960 0.006 0.000 0.210 127 G HA3 0.095 4.059 3.960 0.006 0.000 0.210 127 G C 0.468 175.365 174.900 -0.005 0.000 1.571 127 G CA 0.965 46.064 45.100 -0.002 0.000 0.727 127 G HN 0.752 nan 8.290 nan 0.000 0.988 128 N N 1.010 119.707 118.700 -0.005 0.000 2.311 128 N HA -0.386 4.358 4.740 0.006 0.000 0.143 128 N C 1.940 177.439 175.510 -0.019 0.000 0.186 128 N CA 3.039 56.081 53.050 -0.013 0.000 1.682 128 N CB -0.532 37.946 38.487 -0.014 0.000 1.103 128 N HN 0.486 nan 8.380 nan 0.000 0.527 129 K N -1.270 119.120 120.400 -0.017 0.000 2.020 129 K HA -0.095 4.228 4.320 0.006 0.000 0.212 129 K C 1.906 178.498 176.600 -0.012 0.000 1.050 129 K CA 1.931 58.208 56.287 -0.018 0.000 0.929 129 K CB -0.190 32.301 32.500 -0.015 0.000 0.714 129 K HN 0.309 nan 8.250 nan 0.000 0.443 130 M N 0.917 120.512 119.600 -0.008 0.000 2.419 130 M HA 0.028 4.512 4.480 0.006 0.000 0.264 130 M C 2.025 178.333 176.300 0.014 0.000 1.082 130 M CA 1.125 56.423 55.300 -0.004 0.000 1.119 130 M CB -0.592 32.001 32.600 -0.012 0.000 1.398 130 M HN 0.055 nan 8.290 nan 0.000 0.453 131 S N 0.520 116.229 115.700 0.016 0.000 2.353 131 S HA -0.114 4.360 4.470 0.006 0.000 0.222 131 S C 2.088 176.738 174.600 0.084 0.000 1.035 131 S CA 1.375 59.600 58.200 0.042 0.000 1.025 131 S CB -0.306 62.910 63.200 0.027 0.000 0.902 131 S HN 0.279 nan 8.310 nan 0.000 0.440 132 V N 2.123 122.048 119.914 0.017 0.000 2.392 132 V HA -0.161 3.963 4.120 0.006 0.000 0.249 132 V C 2.091 178.253 176.094 0.114 0.000 1.059 132 V CA 1.463 63.746 62.300 -0.029 0.000 1.051 132 V CB -0.711 31.025 31.823 -0.146 0.000 0.658 132 V HN 0.407 nan 8.190 nan 0.000 0.455 133 L N -0.192 121.076 121.223 0.074 0.000 2.023 133 L HA -0.078 4.266 4.340 0.006 0.000 0.205 133 L C 2.805 179.755 176.870 0.132 0.000 1.073 133 L CA 1.488 56.381 54.840 0.089 0.000 0.745 133 L CB -0.987 41.091 42.059 0.032 0.000 0.900 133 L HN 0.332 nan 8.230 nan 0.000 0.435 134 A N 0.701 123.580 122.820 0.098 0.000 1.917 134 A HA -0.194 4.129 4.320 0.006 0.000 0.219 134 A C 2.387 180.071 177.584 0.167 0.000 1.182 134 A CA 2.054 54.159 52.037 0.112 0.000 0.633 134 A CB -1.392 17.647 19.000 0.066 0.000 0.819 134 A HN 0.472 nan 8.150 nan 0.000 0.448 135 G N -0.409 108.492 108.800 0.168 0.000 2.421 135 G HA2 -0.253 3.711 3.960 0.006 0.000 0.216 135 G HA3 -0.253 3.711 3.960 0.006 0.000 0.216 135 G C 1.188 176.131 174.900 0.072 0.000 1.171 135 G CA 1.195 46.348 45.100 0.089 0.000 0.775 135 G HN 0.474 nan 8.290 nan 0.000 0.543 136 D N -0.128 120.404 120.400 0.220 0.000 2.144 136 D HA -0.083 4.560 4.640 0.006 0.000 0.199 136 D C 1.976 178.361 176.300 0.142 0.000 0.984 136 D CA 0.424 54.522 54.000 0.163 0.000 0.834 136 D CB -0.291 40.616 40.800 0.180 0.000 0.955 136 D HN 0.261 nan 8.370 nan 0.000 0.465 137 F N 1.588 121.553 119.950 0.025 0.000 2.046 137 F HA -0.157 4.373 4.527 0.006 0.000 0.297 137 F C 2.276 178.074 175.800 -0.005 0.000 1.123 137 F CA 1.158 59.164 58.000 0.009 0.000 1.199 137 F CB -0.616 38.391 39.000 0.010 0.000 0.972 137 F HN -0.135 nan 8.300 nan 0.000 0.474 138 L N -0.208 121.066 121.223 0.085 0.000 2.021 138 L HA -0.327 4.017 4.340 0.006 0.000 0.215 138 L C 2.641 179.443 176.870 -0.113 0.000 1.074 138 L CA 1.568 56.382 54.840 -0.044 0.000 0.760 138 L CB -0.938 41.128 42.059 0.012 0.000 0.889 138 L HN 0.268 nan 8.230 nan 0.000 0.433 139 L N -0.471 120.699 121.223 -0.090 0.000 1.990 139 L HA -0.288 4.056 4.340 0.006 0.000 0.213 139 L C 2.948 179.752 176.870 -0.110 0.000 1.072 139 L CA 1.989 56.773 54.840 -0.094 0.000 0.755 139 L CB -0.658 41.355 42.059 -0.077 0.000 0.889 139 L HN 0.499 nan 8.230 nan 0.000 0.432 140 S N -0.291 115.330 115.700 -0.132 0.000 2.348 140 S HA -0.211 4.263 4.470 0.006 0.000 0.221 140 S C 2.080 176.552 174.600 -0.214 0.000 1.033 140 S CA 0.810 58.917 58.200 -0.155 0.000 1.010 140 S CB -0.428 62.680 63.200 -0.154 0.000 0.891 140 S HN 0.323 nan 8.310 nan 0.000 0.442 141 R N 1.795 122.086 120.500 -0.349 0.000 2.091 141 R HA -0.014 4.330 4.340 0.006 0.000 0.238 141 R C 2.805 179.001 176.300 -0.174 0.000 1.136 141 R CA 1.400 57.312 56.100 -0.314 0.000 0.959 141 R CB -1.329 28.732 30.300 -0.398 0.000 0.856 141 R HN 0.627 nan 8.270 nan 0.000 0.437 142 A N 0.767 123.500 122.820 -0.145 0.000 1.883 142 A HA -0.236 4.088 4.320 0.006 0.000 0.217 142 A C 2.554 180.092 177.584 -0.077 0.000 1.186 142 A CA 1.749 53.731 52.037 -0.092 0.000 0.624 142 A CB -1.119 17.836 19.000 -0.076 0.000 0.822 142 A HN 0.527 nan 8.150 nan 0.000 0.444 143 C N -0.744 118.507 119.300 -0.081 0.000 2.425 143 C HA 0.066 4.530 4.460 0.006 0.000 0.277 143 C C 2.902 177.857 174.990 -0.059 0.000 1.280 143 C CA 0.997 59.977 59.018 -0.062 0.000 1.744 143 C CB -1.623 26.082 27.740 -0.059 0.000 1.989 143 C HN 0.629 nan 8.230 nan 0.000 0.491 144 G N 0.010 108.765 108.800 -0.075 0.000 2.414 144 G HA2 -0.014 3.950 3.960 0.006 0.000 0.215 144 G HA3 -0.014 3.950 3.960 0.006 0.000 0.215 144 G C 1.990 176.858 174.900 -0.053 0.000 1.188 144 G CA 0.972 46.033 45.100 -0.064 0.000 0.783 144 G HN 0.694 nan 8.290 nan 0.000 0.537 145 A N 0.263 123.047 122.820 -0.059 0.000 2.024 145 A HA 0.052 4.376 4.320 0.006 0.000 0.220 145 A C 2.416 179.978 177.584 -0.037 0.000 1.164 145 A CA 1.280 53.290 52.037 -0.046 0.000 0.643 145 A CB -0.353 18.618 19.000 -0.048 0.000 0.806 145 A HN 0.381 nan 8.150 nan 0.000 0.451 146 L N -1.130 120.070 121.223 -0.039 0.000 2.023 146 L HA -0.156 4.188 4.340 0.006 0.000 0.205 146 L C 3.132 179.986 176.870 -0.027 0.000 1.073 146 L CA 1.030 55.851 54.840 -0.031 0.000 0.745 146 L CB -0.504 41.536 42.059 -0.032 0.000 0.900 146 L HN 0.437 nan 8.230 nan 0.000 0.435 147 A N 0.002 122.804 122.820 -0.030 0.000 1.917 147 A HA -0.255 4.069 4.320 0.006 0.000 0.219 147 A C 2.334 179.904 177.584 -0.022 0.000 1.182 147 A CA 1.809 53.831 52.037 -0.025 0.000 0.633 147 A CB -0.829 18.155 19.000 -0.027 0.000 0.819 147 A HN 0.453 nan 8.150 nan 0.000 0.448 148 A N -0.876 121.929 122.820 -0.024 0.000 2.259 148 A HA 0.131 4.455 4.320 0.006 0.000 0.212 148 A C 1.806 179.379 177.584 -0.018 0.000 1.178 148 A CA 1.057 53.082 52.037 -0.020 0.000 0.734 148 A CB -0.542 18.445 19.000 -0.022 0.000 0.774 148 A HN 0.502 nan 8.150 nan 0.000 0.481 149 L N -1.696 119.516 121.223 -0.019 0.000 2.558 149 L HA 0.032 4.375 4.340 0.006 0.000 0.225 149 L C 0.485 177.347 176.870 -0.015 0.000 1.128 149 L CA 0.024 54.854 54.840 -0.016 0.000 0.868 149 L CB 0.055 42.104 42.059 -0.017 0.000 1.006 149 L HN 0.226 nan 8.230 nan 0.000 0.454 150 K N 0.086 120.477 120.400 -0.015 0.000 3.281 150 K HA -0.206 4.118 4.320 0.006 0.000 0.295 150 K C -0.223 176.370 176.600 -0.013 0.000 1.233 150 K CA 0.531 56.810 56.287 -0.013 0.000 0.866 150 K CB -2.309 30.184 32.500 -0.012 0.000 1.265 150 K HN 0.343 nan 8.250 nan 0.000 0.482 151 N N 0.840 119.532 118.700 -0.014 0.000 2.531 151 N HA 0.090 4.834 4.740 0.006 0.000 0.268 151 N C 0.927 176.429 175.510 -0.014 0.000 1.023 151 N CA 0.562 53.604 53.050 -0.013 0.000 0.896 151 N CB 1.461 39.941 38.487 -0.012 0.000 1.233 151 N HN 0.155 nan 8.380 nan 0.000 0.512 152 T N 0.549 115.095 114.554 -0.014 0.000 2.803 152 T HA -0.128 4.226 4.350 0.006 0.000 0.269 152 T C 1.239 175.930 174.700 -0.015 0.000 1.052 152 T CA 1.428 63.520 62.100 -0.014 0.000 1.136 152 T CB 0.032 68.892 68.868 -0.014 0.000 0.864 152 T HN 0.585 nan 8.240 nan 0.000 0.467 153 E N -0.165 120.026 120.200 -0.014 0.000 2.047 153 E HA -0.079 4.274 4.350 0.006 0.000 0.191 153 E C 2.340 178.934 176.600 -0.011 0.000 0.987 153 E CA 1.216 57.608 56.400 -0.014 0.000 0.799 153 E CB -0.134 29.558 29.700 -0.014 0.000 0.752 153 E HN 0.442 nan 8.360 nan 0.000 0.449 154 V N 0.742 120.650 119.914 -0.009 0.000 2.324 154 V HA -0.271 3.852 4.120 0.006 0.000 0.250 154 V C 2.421 178.510 176.094 -0.009 0.000 1.060 154 V CA 1.416 63.713 62.300 -0.006 0.000 1.042 154 V CB -0.363 31.455 31.823 -0.008 0.000 0.650 154 V HN 0.181 nan 8.190 nan 0.000 0.450 155 V N 0.046 119.951 119.914 -0.014 0.000 2.295 155 V HA -0.256 3.868 4.120 0.006 0.000 0.246 155 V C 2.674 178.757 176.094 -0.019 0.000 1.049 155 V CA 2.101 64.390 62.300 -0.018 0.000 1.024 155 V CB -1.026 30.785 31.823 -0.020 0.000 0.648 155 V HN 0.577 nan 8.190 nan 0.000 0.447 156 A N -0.701 122.108 122.820 -0.019 0.000 1.972 156 A HA -0.142 4.181 4.320 0.006 0.000 0.219 156 A C 2.214 179.784 177.584 -0.022 0.000 1.169 156 A CA 1.584 53.607 52.037 -0.023 0.000 0.635 156 A CB -0.477 18.509 19.000 -0.023 0.000 0.810 156 A HN 0.507 nan 8.150 nan 0.000 0.446 157 L N -1.122 120.096 121.223 -0.009 0.000 1.994 157 L HA -0.170 4.174 4.340 0.006 0.000 0.208 157 L C 2.472 179.348 176.870 0.009 0.000 1.071 157 L CA 1.301 56.148 54.840 0.011 0.000 0.745 157 L CB -0.464 41.614 42.059 0.033 0.000 0.892 157 L HN 0.366 nan 8.230 nan 0.000 0.431 158 L N -0.747 120.476 121.223 0.001 0.000 2.291 158 L HA -0.099 4.245 4.340 0.006 0.000 0.214 158 L C 2.702 179.558 176.870 -0.024 0.000 1.120 158 L CA 0.790 55.627 54.840 -0.005 0.000 0.799 158 L CB -0.548 41.505 42.059 -0.009 0.000 0.925 158 L HN 0.191 nan 8.230 nan 0.000 0.446 159 A N -0.742 122.058 122.820 -0.033 0.000 1.930 159 A HA -0.174 4.150 4.320 0.006 0.000 0.217 159 A C 2.369 179.908 177.584 -0.075 0.000 1.175 159 A CA 2.143 54.153 52.037 -0.045 0.000 0.627 159 A CB -0.778 18.197 19.000 -0.041 0.000 0.815 159 A HN 0.328 nan 8.150 nan 0.000 0.443 160 T N 0.088 114.584 114.554 -0.096 0.000 2.915 160 T HA 0.068 4.422 4.350 0.006 0.000 0.269 160 T C 2.124 176.671 174.700 -0.254 0.000 1.071 160 T CA 1.189 63.160 62.100 -0.215 0.000 1.132 160 T CB -0.316 68.437 68.868 -0.192 0.000 0.878 160 T HN 0.580 nan 8.240 nan 0.000 0.479 161 A N 1.077 123.851 122.820 -0.076 0.000 1.835 161 A HA -0.050 4.274 4.320 0.006 0.000 0.215 161 A C 2.536 180.121 177.584 0.002 0.000 1.199 161 A CA 1.386 53.427 52.037 0.007 0.000 0.615 161 A CB -1.176 17.838 19.000 0.023 0.000 0.838 161 A HN 0.305 nan 8.150 nan 0.000 0.444 162 V N 0.482 120.384 119.914 -0.021 0.000 2.317 162 V HA -0.338 3.785 4.120 0.006 0.000 0.251 162 V C 2.621 178.708 176.094 -0.012 0.000 1.065 162 V CA 2.610 64.900 62.300 -0.018 0.000 1.049 162 V CB -0.769 31.034 31.823 -0.032 0.000 0.651 162 V HN 0.815 nan 8.190 nan 0.000 0.450 163 E N -0.728 119.445 120.200 -0.045 0.000 2.077 163 E HA -0.260 4.093 4.350 0.006 0.000 0.193 163 E C 2.104 178.723 176.600 0.032 0.000 0.989 163 E CA 1.759 58.136 56.400 -0.037 0.000 0.800 163 E CB -0.237 29.410 29.700 -0.087 0.000 0.746 163 E HN 0.807 nan 8.360 nan 0.000 0.452 164 H N -0.614 118.460 119.070 0.006 0.000 2.387 164 H HA -0.114 4.445 4.556 0.006 0.000 0.299 164 H C 2.132 177.453 175.328 -0.011 0.000 1.090 164 H CA 0.722 56.784 56.048 0.024 0.000 1.332 164 H CB 0.214 30.149 29.762 0.289 0.000 1.386 164 H HN 0.158 nan 8.280 nan 0.000 0.516 165 L N 0.244 121.545 121.223 0.130 0.000 2.079 165 L HA -0.165 4.179 4.340 0.006 0.000 0.210 165 L C 2.348 179.233 176.870 0.025 0.000 1.081 165 L CA 1.092 55.966 54.840 0.057 0.000 0.752 165 L CB -0.461 41.618 42.059 0.033 0.000 0.896 165 L HN 0.126 nan 8.230 nan 0.000 0.433 166 V N -1.210 118.710 119.914 0.011 0.000 2.379 166 V HA -0.266 3.858 4.120 0.006 0.000 0.245 166 V C 2.399 178.470 176.094 -0.038 0.000 1.044 166 V CA 1.994 64.292 62.300 -0.003 0.000 1.036 166 V CB -0.536 31.287 31.823 -0.000 0.000 0.664 166 V HN 0.499 nan 8.190 nan 0.000 0.453 167 T N 0.275 114.768 114.554 -0.101 0.000 2.665 167 T HA -0.183 4.171 4.350 0.006 0.000 0.268 167 T C 1.864 176.458 174.700 -0.176 0.000 1.035 167 T CA 1.676 63.642 62.100 -0.223 0.000 1.151 167 T CB -0.740 67.799 68.868 -0.548 0.000 0.862 167 T HN 0.614 nan 8.240 nan 0.000 0.438 168 G N 0.884 109.629 108.800 -0.092 0.000 2.422 168 G HA2 -0.214 3.750 3.960 0.006 0.000 0.218 168 G HA3 -0.214 3.750 3.960 0.006 0.000 0.218 168 G C 1.501 176.413 174.900 0.019 0.000 1.146 168 G CA 1.021 46.134 45.100 0.023 0.000 0.769 168 G HN 0.475 nan 8.290 nan 0.000 0.547 169 E N 0.391 120.599 120.200 0.014 0.000 2.150 169 E HA -0.049 4.305 4.350 0.006 0.000 0.193 169 E C 2.542 179.160 176.600 0.030 0.000 0.985 169 E CA 1.418 57.834 56.400 0.027 0.000 0.814 169 E CB -0.434 29.281 29.700 0.026 0.000 0.752 169 E HN 0.321 nan 8.360 nan 0.000 0.466 170 T N 0.106 114.668 114.554 0.013 0.000 2.904 170 T HA -0.025 4.329 4.350 0.006 0.000 0.267 170 T C 1.769 176.503 174.700 0.056 0.000 1.059 170 T CA 1.107 63.220 62.100 0.021 0.000 1.137 170 T CB -0.137 68.728 68.868 -0.005 0.000 0.879 170 T HN 0.176 nan 8.240 nan 0.000 0.467 171 M N 0.608 120.242 119.600 0.056 0.000 2.175 171 M HA -0.067 4.417 4.480 0.006 0.000 0.264 171 M C 2.369 178.809 176.300 0.233 0.000 1.063 171 M CA 1.381 56.769 55.300 0.146 0.000 1.119 171 M CB -0.189 32.396 32.600 -0.025 0.000 1.377 171 M HN 0.175 nan 8.290 nan 0.000 0.415 172 E N 1.217 121.504 120.200 0.146 0.000 2.001 172 E HA -0.152 4.201 4.350 0.006 0.000 0.195 172 E C 1.633 178.295 176.600 0.104 0.000 1.002 172 E CA 1.545 58.029 56.400 0.139 0.000 0.819 172 E CB -0.239 29.516 29.700 0.092 0.000 0.769 172 E HN 0.409 nan 8.360 nan 0.000 0.454 173 I N 0.079 120.692 120.570 0.073 0.000 2.623 173 I HA -0.233 3.940 4.170 0.006 0.000 0.261 173 I C 1.517 177.660 176.117 0.044 0.000 1.204 173 I CA 1.248 62.577 61.300 0.048 0.000 1.444 173 I CB -0.052 37.970 38.000 0.037 0.000 1.094 173 I HN 0.164 nan 8.210 nan 0.000 0.451 174 T N -0.486 114.108 114.554 0.067 0.000 3.044 174 T HA 0.089 4.443 4.350 0.006 0.000 0.260 174 T C 0.751 175.474 174.700 0.039 0.000 1.019 174 T CA 0.004 62.136 62.100 0.054 0.000 0.921 174 T CB 0.083 68.993 68.868 0.068 0.000 1.053 174 T HN 0.382 nan 8.240 nan 0.000 0.533 175 S N 2.247 117.970 115.700 0.039 0.000 2.549 175 S HA 0.354 4.828 4.470 0.006 0.000 0.283 175 S C 0.680 175.190 174.600 -0.150 0.000 1.320 175 S CA -0.711 57.428 58.200 -0.103 0.000 1.058 175 S CB 0.794 63.912 63.200 -0.135 0.000 0.882 175 S HN 0.399 nan 8.310 nan 0.000 0.498 176 S N 2.353 117.922 115.700 -0.218 0.000 2.661 176 S HA 0.300 4.774 4.470 0.006 0.000 0.265 176 S C 1.065 175.515 174.600 -0.250 0.000 1.225 176 S CA -0.272 57.819 58.200 -0.181 0.000 0.986 176 S CB 0.207 63.316 63.200 -0.152 0.000 1.008 176 S HN 0.736 nan 8.310 nan 0.000 0.565 177 T N 0.620 115.034 114.554 -0.233 0.000 2.851 177 T HA 0.016 4.370 4.350 0.006 0.000 0.262 177 T C 1.626 176.080 174.700 -0.410 0.000 1.043 177 T CA 1.448 63.327 62.100 -0.368 0.000 1.140 177 T CB -0.544 68.154 68.868 -0.282 0.000 0.872 177 T HN 0.728 nan 8.240 nan 0.000 0.446 178 E N 0.902 120.976 120.200 -0.211 0.000 2.160 178 E HA -0.152 4.201 4.350 0.006 0.000 0.195 178 E C 2.393 178.901 176.600 -0.153 0.000 0.991 178 E CA 1.031 57.366 56.400 -0.109 0.000 0.810 178 E CB -0.030 29.639 29.700 -0.051 0.000 0.742 178 E HN 0.523 nan 8.360 nan 0.000 0.466 179 Q N 0.024 119.656 119.800 -0.281 0.000 2.083 179 Q HA -0.063 4.281 4.340 0.006 0.000 0.198 179 Q C 2.087 177.866 176.000 -0.369 0.000 0.969 179 Q CA 0.864 56.401 55.803 -0.443 0.000 0.838 179 Q CB 0.009 28.195 28.738 -0.919 0.000 0.900 179 Q HN 0.114 nan 8.270 nan 0.000 0.436 180 R N -0.527 119.748 120.500 -0.376 0.000 2.200 180 R HA -0.138 4.206 4.340 0.006 0.000 0.234 180 R C 0.822 177.062 176.300 -0.101 0.000 1.127 180 R CA 0.944 56.893 56.100 -0.252 0.000 0.989 180 R CB 0.120 30.206 30.300 -0.356 0.000 0.869 180 R HN 0.274 nan 8.270 nan 0.000 0.459 181 Y N -1.076 119.189 120.300 -0.059 0.000 2.468 181 Y HA 0.234 4.787 4.550 0.006 0.000 0.268 181 Y C 0.505 176.380 175.900 -0.042 0.000 1.177 181 Y CA -0.683 57.384 58.100 -0.054 0.000 1.265 181 Y CB 0.228 38.657 38.460 -0.051 0.000 1.103 181 Y HN -0.189 nan 8.280 nan 0.000 0.522 182 S N 0.378 116.148 115.700 0.116 0.000 2.457 182 S HA 0.239 4.712 4.470 0.006 0.000 0.289 182 S C 1.179 175.867 174.600 0.147 0.000 1.163 182 S CA -0.531 57.735 58.200 0.110 0.000 1.078 182 S CB 0.681 63.948 63.200 0.112 0.000 0.987 182 S HN 0.336 nan 8.310 nan 0.000 0.482 183 M N 4.254 123.892 119.600 0.064 0.000 2.296 183 M HA 0.018 4.501 4.480 0.006 0.000 0.265 183 M C 0.962 177.345 176.300 0.138 0.000 1.064 183 M CA 1.819 57.145 55.300 0.043 0.000 1.109 183 M CB -0.362 32.141 32.600 -0.161 0.000 1.396 183 M HN 0.661 nan 8.290 nan 0.000 0.430 184 D N -1.315 119.163 120.400 0.129 0.000 2.123 184 D HA -0.161 4.483 4.640 0.006 0.000 0.200 184 D C 1.803 178.198 176.300 0.159 0.000 0.976 184 D CA 1.230 55.303 54.000 0.123 0.000 0.831 184 D CB -0.514 40.349 40.800 0.103 0.000 0.974 184 D HN 0.499 nan 8.370 nan 0.000 0.469 185 Y N 0.149 120.500 120.300 0.084 0.000 2.224 185 Y HA -0.299 4.254 4.550 0.006 0.000 0.289 185 Y C 2.306 178.268 175.900 0.103 0.000 1.146 185 Y CA 1.308 59.461 58.100 0.089 0.000 1.182 185 Y CB -0.251 38.261 38.460 0.087 0.000 0.983 185 Y HN -0.066 nan 8.280 nan 0.000 0.524 186 Y N -0.106 120.325 120.300 0.219 0.000 2.128 186 Y HA -0.325 4.229 4.550 0.006 0.000 0.284 186 Y C 2.199 178.124 175.900 0.041 0.000 1.154 186 Y CA 2.001 60.180 58.100 0.131 0.000 1.149 186 Y CB -0.521 37.988 38.460 0.082 0.000 0.976 186 Y HN 0.104 nan 8.280 nan 0.000 0.505 187 M N 0.139 119.704 119.600 -0.058 0.000 2.175 187 M HA -0.223 4.261 4.480 0.006 0.000 0.264 187 M C 2.289 178.485 176.300 -0.173 0.000 1.063 187 M CA 1.650 56.863 55.300 -0.146 0.000 1.119 187 M CB -1.369 31.232 32.600 0.002 0.000 1.377 187 M HN 0.456 nan 8.290 nan 0.000 0.415 188 Q N 0.178 119.889 119.800 -0.148 0.000 2.079 188 Q HA -0.178 4.166 4.340 0.006 0.000 0.200 188 Q C 2.217 178.092 176.000 -0.210 0.000 0.974 188 Q CA 1.359 57.043 55.803 -0.198 0.000 0.840 188 Q CB 0.030 28.669 28.738 -0.165 0.000 0.898 188 Q HN 0.324 nan 8.270 nan 0.000 0.430 189 K N -0.333 119.927 120.400 -0.234 0.000 2.032 189 K HA -0.143 4.180 4.320 0.006 0.000 0.209 189 K C 1.882 178.385 176.600 -0.162 0.000 1.048 189 K CA 1.854 58.043 56.287 -0.162 0.000 0.927 189 K CB -0.257 32.160 32.500 -0.138 0.000 0.712 189 K HN 0.217 nan 8.250 nan 0.000 0.441 190 T N 0.652 115.030 114.554 -0.293 0.000 2.803 190 T HA -0.179 4.175 4.350 0.006 0.000 0.269 190 T C 1.483 176.045 174.700 -0.230 0.000 1.052 190 T CA 1.507 63.424 62.100 -0.306 0.000 1.136 190 T CB -0.398 68.181 68.868 -0.481 0.000 0.864 190 T HN 0.366 nan 8.240 nan 0.000 0.467 191 Y N 0.919 121.033 120.300 -0.310 0.000 2.109 191 Y HA -0.161 4.392 4.550 0.006 0.000 0.285 191 Y C 2.090 177.833 175.900 -0.262 0.000 1.131 191 Y CA 0.922 58.819 58.100 -0.339 0.000 1.121 191 Y CB -0.799 37.369 38.460 -0.487 0.000 0.987 191 Y HN 0.158 nan 8.280 nan 0.000 0.495 192 Y N 0.857 120.880 120.300 -0.462 0.000 2.081 192 Y HA -0.248 4.306 4.550 0.006 0.000 0.280 192 Y C 2.735 178.457 175.900 -0.298 0.000 1.163 192 Y CA 2.142 59.997 58.100 -0.409 0.000 1.135 192 Y CB -0.848 37.509 38.460 -0.171 0.000 0.970 192 Y HN 0.139 nan 8.280 nan 0.000 0.498 193 K N -1.497 118.877 120.400 -0.042 0.000 2.155 193 K HA -0.104 4.220 4.320 0.006 0.000 0.203 193 K C 1.840 178.400 176.600 -0.066 0.000 1.052 193 K CA 1.624 57.891 56.287 -0.032 0.000 0.948 193 K CB -0.028 32.466 32.500 -0.011 0.000 0.728 193 K HN 0.222 nan 8.250 nan 0.000 0.448 194 T N -2.082 112.391 114.554 -0.135 0.000 2.958 194 T HA 0.322 4.675 4.350 0.006 0.000 0.256 194 T C 0.749 175.357 174.700 -0.153 0.000 0.983 194 T CA 0.381 62.423 62.100 -0.096 0.000 0.924 194 T CB 0.537 69.381 68.868 -0.039 0.000 1.136 194 T HN 0.232 nan 8.240 nan 0.000 0.506 195 A N 0.454 123.089 122.820 -0.309 0.000 2.070 195 A HA 0.300 4.624 4.320 0.006 0.000 0.202 195 A C 2.263 179.595 177.584 -0.420 0.000 1.277 195 A CA 1.155 53.007 52.037 -0.308 0.000 0.872 195 A CB -0.547 18.334 19.000 -0.198 0.000 0.933 195 A HN 0.496 nan 8.150 nan 0.000 0.475 196 S N 0.430 115.649 115.700 -0.802 0.000 2.392 196 S HA -0.232 4.241 4.470 0.006 0.000 0.232 196 S C 1.829 176.362 174.600 -0.111 0.000 1.041 196 S CA 1.774 59.666 58.200 -0.513 0.000 1.026 196 S CB -0.594 62.374 63.200 -0.386 0.000 0.845 196 S HN 0.399 nan 8.310 nan 0.000 0.465 197 L N 0.894 122.046 121.223 -0.117 0.000 2.027 197 L HA 0.212 4.556 4.340 0.006 0.000 0.206 197 L C 2.273 179.099 176.870 -0.072 0.000 1.074 197 L CA 1.601 56.409 54.840 -0.053 0.000 0.745 197 L CB -0.912 41.121 42.059 -0.043 0.000 0.898 197 L HN 0.446 nan 8.230 nan 0.000 0.433 198 I N -1.544 118.951 120.570 -0.125 0.000 2.439 198 I HA -0.171 4.003 4.170 0.006 0.000 0.251 198 I C 2.563 178.606 176.117 -0.123 0.000 1.139 198 I CA 1.506 62.721 61.300 -0.141 0.000 1.438 198 I CB -0.500 37.383 38.000 -0.195 0.000 1.085 198 I HN 0.388 nan 8.210 nan 0.000 0.427 199 S N 0.928 116.528 115.700 -0.166 0.000 2.344 199 S HA -0.251 4.222 4.470 0.006 0.000 0.217 199 S C 1.907 176.463 174.600 -0.074 0.000 1.033 199 S CA 2.301 60.315 58.200 -0.310 0.000 1.017 199 S CB -0.662 62.287 63.200 -0.419 0.000 0.941 199 S HN 0.668 nan 8.310 nan 0.000 0.430 200 N N 0.456 119.233 118.700 0.128 0.000 2.223 200 N HA 0.003 4.747 4.740 0.006 0.000 0.185 200 N C 1.959 177.555 175.510 0.144 0.000 1.016 200 N CA 1.215 54.432 53.050 0.278 0.000 0.863 200 N CB -0.248 38.382 38.487 0.238 0.000 0.983 200 N HN 0.258 nan 8.380 nan 0.000 0.429 201 S N -0.282 115.452 115.700 0.057 0.000 2.368 201 S HA -0.119 4.355 4.470 0.006 0.000 0.225 201 S C 2.080 176.694 174.600 0.024 0.000 1.030 201 S CA 0.668 58.880 58.200 0.019 0.000 0.999 201 S CB -0.324 62.861 63.200 -0.027 0.000 0.844 201 S HN 0.493 nan 8.310 nan 0.000 0.459 202 C N 1.158 120.474 119.300 0.027 0.000 2.429 202 C HA -0.048 4.416 4.460 0.006 0.000 0.277 202 C C 2.653 177.689 174.990 0.076 0.000 1.262 202 C CA 0.872 59.910 59.018 0.035 0.000 1.733 202 C CB -0.963 26.806 27.740 0.049 0.000 2.010 202 C HN 0.612 nan 8.230 nan 0.000 0.483 203 K N 0.952 121.447 120.400 0.157 0.000 2.009 203 K HA -0.156 4.167 4.320 0.006 0.000 0.210 203 K C 2.169 178.814 176.600 0.075 0.000 1.049 203 K CA 1.662 58.041 56.287 0.153 0.000 0.929 203 K CB -0.363 32.276 32.500 0.232 0.000 0.714 203 K HN 0.397 nan 8.250 nan 0.000 0.440 204 A N 0.617 123.477 122.820 0.067 0.000 1.927 204 A HA -0.183 4.141 4.320 0.006 0.000 0.220 204 A C 2.261 179.853 177.584 0.013 0.000 1.185 204 A CA 1.990 54.046 52.037 0.030 0.000 0.639 204 A CB -0.895 18.118 19.000 0.022 0.000 0.820 204 A HN 0.212 nan 8.150 nan 0.000 0.451 205 V N -0.484 119.435 119.914 0.007 0.000 2.392 205 V HA -0.269 3.855 4.120 0.006 0.000 0.249 205 V C 2.993 179.082 176.094 -0.009 0.000 1.059 205 V CA 2.050 64.345 62.300 -0.010 0.000 1.051 205 V CB -1.045 30.764 31.823 -0.024 0.000 0.658 205 V HN 0.666 nan 8.190 nan 0.000 0.455 206 A N -0.604 122.217 122.820 0.002 0.000 1.872 206 A HA -0.121 4.203 4.320 0.006 0.000 0.214 206 A C 2.343 179.925 177.584 -0.003 0.000 1.187 206 A CA 1.702 53.738 52.037 -0.002 0.000 0.614 206 A CB -0.632 18.374 19.000 0.009 0.000 0.826 206 A HN 0.311 nan 8.150 nan 0.000 0.442 207 V N -0.338 119.577 119.914 0.003 0.000 2.469 207 V HA -0.206 3.917 4.120 0.006 0.000 0.251 207 V C 2.330 178.420 176.094 -0.007 0.000 1.064 207 V CA 1.885 64.184 62.300 -0.002 0.000 1.066 207 V CB -0.604 31.219 31.823 0.000 0.000 0.667 207 V HN 0.546 nan 8.190 nan 0.000 0.461 208 L N -0.106 121.113 121.223 -0.007 0.000 2.599 208 L HA 0.054 4.398 4.340 0.006 0.000 0.230 208 L C 1.630 178.492 176.870 -0.013 0.000 1.141 208 L CA 1.534 56.368 54.840 -0.011 0.000 0.877 208 L CB -0.337 41.715 42.059 -0.012 0.000 1.009 208 L HN 0.316 nan 8.230 nan 0.000 0.447 209 T N -1.142 113.404 114.554 -0.014 0.000 3.129 209 T HA 0.312 4.666 4.350 0.006 0.000 0.267 209 T C 1.044 175.735 174.700 -0.014 0.000 1.018 209 T CA 0.154 62.245 62.100 -0.016 0.000 0.903 209 T CB 0.078 68.934 68.868 -0.020 0.000 1.067 209 T HN 0.335 nan 8.240 nan 0.000 0.549 210 G N 2.222 111.015 108.800 -0.012 0.000 2.366 210 G HA2 -0.264 3.699 3.960 0.006 0.000 0.299 210 G HA3 -0.264 3.699 3.960 0.006 0.000 0.299 210 G C -0.077 174.816 174.900 -0.012 0.000 1.020 210 G CA 0.088 45.181 45.100 -0.012 0.000 1.026 210 G HN 0.506 nan 8.290 nan 0.000 0.512 211 Q N -0.004 119.789 119.800 -0.011 0.000 2.256 211 Q HA 0.665 5.009 4.340 0.006 0.000 0.232 211 Q C 1.464 177.459 176.000 -0.010 0.000 0.965 211 Q CA 0.276 56.072 55.803 -0.011 0.000 0.908 211 Q CB 0.633 29.365 28.738 -0.011 0.000 1.209 211 Q HN 0.652 nan 8.270 nan 0.000 0.489 212 T N -1.337 113.212 114.554 -0.009 0.000 2.680 212 T HA 0.242 4.596 4.350 0.006 0.000 0.314 212 T C 0.982 175.676 174.700 -0.010 0.000 1.045 212 T CA 0.010 62.105 62.100 -0.009 0.000 1.025 212 T CB 0.446 69.309 68.868 -0.009 0.000 1.000 212 T HN 0.630 nan 8.240 nan 0.000 0.535 213 A N 0.263 123.076 122.820 -0.013 0.000 2.066 213 A HA 0.052 4.376 4.320 0.006 0.000 0.218 213 A C 2.112 179.686 177.584 -0.017 0.000 1.157 213 A CA 1.148 53.175 52.037 -0.018 0.000 0.670 213 A CB -0.780 18.206 19.000 -0.022 0.000 0.804 213 A HN 0.869 nan 8.150 nan 0.000 0.453 214 E N -0.643 119.550 120.200 -0.010 0.000 2.190 214 E HA 0.016 4.370 4.350 0.006 0.000 0.191 214 E C 1.811 178.414 176.600 0.005 0.000 0.978 214 E CA 0.815 57.213 56.400 -0.005 0.000 0.839 214 E CB -0.377 29.321 29.700 -0.003 0.000 0.787 214 E HN 0.288 nan 8.360 nan 0.000 0.473 215 V N 1.052 120.969 119.914 0.004 0.000 2.515 215 V HA -0.180 3.944 4.120 0.006 0.000 0.250 215 V C 2.145 178.251 176.094 0.021 0.000 1.058 215 V CA 1.609 63.914 62.300 0.009 0.000 1.064 215 V CB -0.681 31.141 31.823 -0.001 0.000 0.675 215 V HN 0.318 nan 8.190 nan 0.000 0.461 216 A N -0.044 122.786 122.820 0.015 0.000 1.902 216 A HA -0.154 4.170 4.320 0.006 0.000 0.217 216 A C 2.370 179.988 177.584 0.058 0.000 1.181 216 A CA 1.982 54.036 52.037 0.028 0.000 0.623 216 A CB -0.650 18.353 19.000 0.005 0.000 0.818 216 A HN 0.335 nan 8.150 nan 0.000 0.443 217 V N 0.281 120.212 119.914 0.027 0.000 2.490 217 V HA -0.254 3.870 4.120 0.006 0.000 0.250 217 V C 2.510 178.688 176.094 0.139 0.000 1.061 217 V CA 1.853 64.178 62.300 0.042 0.000 1.064 217 V CB -0.763 31.058 31.823 -0.003 0.000 0.670 217 V HN 0.563 nan 8.190 nan 0.000 0.461 218 L N 0.022 121.305 121.223 0.099 0.000 2.093 218 L HA -0.117 4.227 4.340 0.006 0.000 0.208 218 L C 2.697 179.655 176.870 0.148 0.000 1.085 218 L CA 1.454 56.361 54.840 0.111 0.000 0.755 218 L CB -0.770 41.327 42.059 0.063 0.000 0.904 218 L HN 0.361 nan 8.230 nan 0.000 0.435 219 A N -0.353 122.545 122.820 0.130 0.000 1.969 219 A HA -0.226 4.098 4.320 0.006 0.000 0.218 219 A C 2.144 179.857 177.584 0.214 0.000 1.169 219 A CA 1.153 53.265 52.037 0.124 0.000 0.635 219 A CB -0.644 18.399 19.000 0.071 0.000 0.810 219 A HN 0.388 nan 8.150 nan 0.000 0.445 220 F N 0.858 120.847 119.950 0.065 0.000 2.113 220 F HA -0.112 4.419 4.527 0.006 0.000 0.297 220 F C 2.233 178.083 175.800 0.083 0.000 1.103 220 F CA 1.918 59.961 58.000 0.072 0.000 1.248 220 F CB -0.006 39.027 39.000 0.054 0.000 0.999 220 F HN 0.171 nan 8.300 nan 0.000 0.475 221 E N -0.428 119.961 120.200 0.315 0.000 2.209 221 E HA -0.275 4.078 4.350 0.006 0.000 0.196 221 E C 1.909 178.562 176.600 0.088 0.000 0.993 221 E CA 1.313 57.815 56.400 0.169 0.000 0.819 221 E CB -0.908 28.899 29.700 0.180 0.000 0.745 221 E HN 0.645 nan 8.360 nan 0.000 0.477 222 Y N 0.952 121.257 120.300 0.008 0.000 2.163 222 Y HA -0.092 4.461 4.550 0.006 0.000 0.288 222 Y C 2.380 178.246 175.900 -0.056 0.000 1.136 222 Y CA 1.974 60.065 58.100 -0.015 0.000 1.147 222 Y CB -0.575 37.871 38.460 -0.023 0.000 0.987 222 Y HN 0.020 nan 8.280 nan 0.000 0.509 223 G N 0.162 108.979 108.800 0.028 0.000 2.421 223 G HA2 -0.302 3.662 3.960 0.006 0.000 0.216 223 G HA3 -0.302 3.662 3.960 0.006 0.000 0.216 223 G C 1.775 176.549 174.900 -0.211 0.000 1.171 223 G CA 0.895 45.928 45.100 -0.112 0.000 0.775 223 G HN 0.399 nan 8.290 nan 0.000 0.543 224 R N 0.330 120.664 120.500 -0.276 0.000 2.080 224 R HA -0.074 4.269 4.340 0.006 0.000 0.236 224 R C 2.365 178.576 176.300 -0.148 0.000 1.137 224 R CA 1.665 57.636 56.100 -0.215 0.000 0.943 224 R CB -0.332 29.778 30.300 -0.316 0.000 0.846 224 R HN 0.273 nan 8.270 nan 0.000 0.431 225 N N 0.465 119.083 118.700 -0.137 0.000 2.244 225 N HA -0.150 4.594 4.740 0.006 0.000 0.183 225 N C 1.673 177.121 175.510 -0.102 0.000 1.016 225 N CA 0.803 53.803 53.050 -0.083 0.000 0.866 225 N CB -0.076 38.422 38.487 0.018 0.000 0.980 225 N HN 0.182 nan 8.380 nan 0.000 0.430 226 L N 1.156 122.251 121.223 -0.215 0.000 2.109 226 L HA 0.096 4.440 4.340 0.006 0.000 0.207 226 L C 2.167 179.072 176.870 0.058 0.000 1.086 226 L CA 1.251 56.010 54.840 -0.134 0.000 0.760 226 L CB -1.005 40.841 42.059 -0.356 0.000 0.910 226 L HN 0.040 nan 8.230 nan 0.000 0.437 227 G N -0.334 108.457 108.800 -0.015 0.000 2.459 227 G HA2 -0.262 3.702 3.960 0.006 0.000 0.217 227 G HA3 -0.262 3.702 3.960 0.006 0.000 0.217 227 G C 1.601 176.536 174.900 0.058 0.000 1.183 227 G CA 1.159 46.286 45.100 0.045 0.000 0.776 227 G HN 0.412 nan 8.290 nan 0.000 0.552 228 L N 0.721 121.907 121.223 -0.062 0.000 2.083 228 L HA -0.041 4.303 4.340 0.006 0.000 0.209 228 L C 3.398 180.248 176.870 -0.033 0.000 1.083 228 L CA 0.960 55.718 54.840 -0.136 0.000 0.752 228 L CB -0.353 41.435 42.059 -0.452 0.000 0.899 228 L HN 0.313 nan 8.230 nan 0.000 0.433 229 A N -0.300 122.542 122.820 0.036 0.000 1.898 229 A HA -0.253 4.070 4.320 0.006 0.000 0.216 229 A C 2.175 179.819 177.584 0.100 0.000 1.181 229 A CA 1.348 53.450 52.037 0.108 0.000 0.620 229 A CB -0.822 18.257 19.000 0.131 0.000 0.819 229 A HN 0.370 nan 8.150 nan 0.000 0.442 230 F N 0.422 120.371 119.950 -0.001 0.000 2.126 230 F HA -0.246 4.284 4.527 0.005 0.000 0.299 230 F C 2.486 178.268 175.800 -0.030 0.000 1.096 230 F CA 2.369 60.337 58.000 -0.054 0.000 1.255 230 F CB -0.194 38.762 39.000 -0.073 0.000 0.997 230 F HN 0.298 nan 8.300 nan 0.000 0.479 231 Q N 0.542 120.436 119.800 0.156 0.000 2.079 231 Q HA -0.131 4.213 4.340 0.006 0.000 0.200 231 Q C 2.128 178.155 176.000 0.046 0.000 0.974 231 Q CA 1.857 57.712 55.803 0.086 0.000 0.840 231 Q CB -0.546 28.238 28.738 0.077 0.000 0.898 231 Q HN 0.566 nan 8.270 nan 0.000 0.430 232 L N -0.398 120.866 121.223 0.069 0.000 2.046 232 L HA -0.187 4.156 4.340 0.006 0.000 0.208 232 L C 2.123 179.024 176.870 0.053 0.000 1.077 232 L CA 0.683 55.594 54.840 0.119 0.000 0.747 232 L CB -0.482 41.675 42.059 0.162 0.000 0.896 232 L HN 0.299 nan 8.230 nan 0.000 0.432 233 I N -0.114 120.430 120.570 -0.044 0.000 2.226 233 I HA -0.297 3.876 4.170 0.006 0.000 0.245 233 I C 2.135 178.166 176.117 -0.144 0.000 1.100 233 I CA 1.573 62.809 61.300 -0.108 0.000 1.374 233 I CB -1.061 36.818 38.000 -0.201 0.000 1.057 233 I HN 0.272 nan 8.210 nan 0.000 0.413 234 D N 1.190 121.444 120.400 -0.243 0.000 2.106 234 D HA -0.211 4.433 4.640 0.006 0.000 0.191 234 D C 1.774 178.052 176.300 -0.038 0.000 0.997 234 D CA 1.462 55.351 54.000 -0.185 0.000 0.834 234 D CB -0.079 40.616 40.800 -0.175 0.000 0.956 234 D HN 0.250 nan 8.370 nan 0.000 0.448 235 D N -0.223 120.203 120.400 0.043 0.000 2.133 235 D HA -0.159 4.485 4.640 0.006 0.000 0.195 235 D C 2.246 178.663 176.300 0.195 0.000 0.997 235 D CA 0.702 54.781 54.000 0.131 0.000 0.840 235 D CB -0.325 40.603 40.800 0.214 0.000 0.947 235 D HN 0.344 nan 8.370 nan 0.000 0.452 236 I N 0.471 121.135 120.570 0.157 0.000 2.202 236 I HA -0.221 3.952 4.170 0.006 0.000 0.242 236 I C 2.413 178.618 176.117 0.146 0.000 1.091 236 I CA 0.642 62.053 61.300 0.184 0.000 1.368 236 I CB -0.214 37.845 38.000 0.098 0.000 1.058 236 I HN -0.038 nan 8.210 nan 0.000 0.410 237 L N 0.297 121.546 121.223 0.043 0.000 2.191 237 L HA -0.240 4.103 4.340 0.006 0.000 0.212 237 L C 2.057 178.928 176.870 0.002 0.000 1.103 237 L CA 1.175 56.020 54.840 0.008 0.000 0.769 237 L CB -0.685 41.343 42.059 -0.051 0.000 0.908 237 L HN 0.274 nan 8.230 nan 0.000 0.438 238 D N -0.169 120.214 120.400 -0.028 0.000 2.218 238 D HA -0.182 4.461 4.640 0.006 0.000 0.204 238 D C 1.890 178.069 176.300 -0.201 0.000 0.976 238 D CA 1.361 55.275 54.000 -0.143 0.000 0.853 238 D CB 0.093 40.752 40.800 -0.236 0.000 0.939 238 D HN 0.203 nan 8.370 nan 0.000 0.481 239 F N -0.679 119.275 119.950 0.007 0.000 2.387 239 F HA 0.095 4.626 4.527 0.006 0.000 0.294 239 F C 2.566 178.369 175.800 0.005 0.000 1.093 239 F CA 1.299 59.306 58.000 0.011 0.000 1.420 239 F CB -0.190 38.819 39.000 0.016 0.000 1.086 239 F HN 0.026 nan 8.300 nan 0.000 0.531 240 T N -3.214 111.451 114.554 0.184 0.000 2.990 240 T HA 0.493 4.847 4.350 0.006 0.000 0.249 240 T C 1.382 176.113 174.700 0.052 0.000 1.039 240 T CA 0.453 62.615 62.100 0.102 0.000 1.036 240 T CB -0.309 68.606 68.868 0.080 0.000 0.994 240 T HN 0.392 nan 8.240 nan 0.000 0.489 241 G N 1.138 109.959 108.800 0.034 0.000 2.633 241 G HA2 -0.322 3.641 3.960 0.006 0.000 0.263 241 G HA3 -0.322 3.641 3.960 0.006 0.000 0.263 241 G C 0.767 175.670 174.900 0.004 0.000 1.310 241 G CA 0.340 45.446 45.100 0.009 0.000 0.914 241 G HN 0.331 nan 8.290 nan 0.000 0.569 242 T N 0.932 115.485 114.554 -0.001 0.000 2.708 242 T HA -0.112 4.242 4.350 0.006 0.000 0.266 242 T C 2.909 177.610 174.700 0.002 0.000 1.037 242 T CA 3.237 65.335 62.100 -0.003 0.000 1.146 242 T CB -0.629 68.237 68.868 -0.004 0.000 0.865 242 T HN 1.592 nan 8.240 nan 0.000 0.435 243 S N 1.518 117.222 115.700 0.006 0.000 2.440 243 S HA 0.100 4.574 4.470 0.006 0.000 0.238 243 S C 1.575 176.181 174.600 0.009 0.000 1.010 243 S CA 0.968 59.172 58.200 0.007 0.000 0.972 243 S CB -0.740 62.465 63.200 0.009 0.000 0.774 243 S HN 0.957 nan 8.310 nan 0.000 0.501 244 A N -0.646 122.181 122.820 0.012 0.000 2.869 244 A HA -0.097 4.227 4.320 0.006 0.000 0.280 244 A C 0.446 178.040 177.584 0.016 0.000 1.458 244 A CA 0.717 52.763 52.037 0.013 0.000 0.776 244 A CB -2.149 16.855 19.000 0.006 0.000 1.028 244 A HN 0.677 nan 8.150 nan 0.000 0.547 245 S N -0.741 114.972 115.700 0.022 0.000 2.707 245 S HA 0.544 5.018 4.470 0.006 0.000 0.303 245 S C -0.126 174.497 174.600 0.038 0.000 1.132 245 S CA -0.402 57.811 58.200 0.022 0.000 1.046 245 S CB 0.897 64.106 63.200 0.015 0.000 1.004 245 S HN 1.489 nan 8.310 nan 0.000 0.483 246 L N 4.643 125.889 121.223 0.039 0.000 2.653 246 L HA 0.286 4.630 4.340 0.006 0.000 0.288 246 L C 1.359 178.271 176.870 0.069 0.000 1.243 246 L CA 2.461 57.337 54.840 0.061 0.000 0.906 246 L CB -0.308 41.764 42.059 0.022 0.000 1.154 246 L HN 1.001 nan 8.230 nan 0.000 0.498 247 G N 3.067 111.936 108.800 0.115 0.000 2.258 247 G HA2 -0.267 3.697 3.960 0.006 0.000 0.233 247 G HA3 -0.267 3.697 3.960 0.006 0.000 0.233 247 G C 1.060 175.997 174.900 0.062 0.000 1.006 247 G CA 0.274 45.429 45.100 0.092 0.000 0.620 247 G HN 0.574 nan 8.290 nan 0.000 0.511 248 K N 1.665 122.095 120.400 0.050 0.000 2.458 248 K HA 0.250 4.573 4.320 0.006 0.000 0.194 248 K C 1.556 178.170 176.600 0.024 0.000 1.024 248 K CA 0.645 56.950 56.287 0.030 0.000 1.108 248 K CB 0.328 32.841 32.500 0.022 0.000 0.846 248 K HN 0.504 nan 8.250 nan 0.000 0.518 249 G N 0.305 109.124 108.800 0.032 0.000 2.588 249 G HA2 0.014 3.978 3.960 0.006 0.000 0.281 249 G HA3 0.014 3.978 3.960 0.006 0.000 0.281 249 G C 0.920 175.808 174.900 -0.021 0.000 1.236 249 G CA -0.116 44.987 45.100 0.005 0.000 0.969 249 G HN 0.132 nan 8.290 nan 0.000 0.504 250 S N -1.044 114.630 115.700 -0.045 0.000 2.402 250 S HA -0.087 4.386 4.470 0.006 0.000 0.229 250 S C 1.649 176.212 174.600 -0.061 0.000 1.021 250 S CA 1.340 59.514 58.200 -0.044 0.000 0.974 250 S CB -0.563 62.609 63.200 -0.047 0.000 0.800 250 S HN 1.027 nan 8.310 nan 0.000 0.484 251 L N 1.094 122.238 121.223 -0.131 0.000 4.040 251 L HA -0.208 4.135 4.340 0.006 0.000 0.410 251 L C 1.494 178.289 176.870 -0.125 0.000 1.187 251 L CA 0.398 55.120 54.840 -0.196 0.000 0.956 251 L CB -2.967 39.036 42.059 -0.092 0.000 2.022 251 L HN 0.598 nan 8.230 nan 0.000 0.897 252 S N -2.530 113.107 115.700 -0.104 0.000 2.453 252 S HA -0.092 4.382 4.470 0.006 0.000 0.231 252 S C 1.264 175.845 174.600 -0.030 0.000 1.005 252 S CA 0.929 59.112 58.200 -0.028 0.000 0.949 252 S CB 0.149 63.296 63.200 -0.088 0.000 0.774 252 S HN 0.504 nan 8.310 nan 0.000 0.510 253 D N 1.705 122.033 120.400 -0.121 0.000 2.085 253 D HA 0.053 4.697 4.640 0.006 0.000 0.199 253 D C 1.852 178.152 176.300 -0.000 0.000 0.981 253 D CA 0.857 54.813 54.000 -0.073 0.000 0.834 253 D CB -0.420 40.316 40.800 -0.108 0.000 0.992 253 D HN 0.416 nan 8.370 nan 0.000 0.457 254 I N 1.293 121.819 120.570 -0.073 0.000 2.226 254 I HA -0.196 3.977 4.170 0.006 0.000 0.245 254 I C 2.109 178.263 176.117 0.062 0.000 1.100 254 I CA 1.210 62.528 61.300 0.031 0.000 1.374 254 I CB 0.052 38.090 38.000 0.064 0.000 1.057 254 I HN -0.146 nan 8.210 nan 0.000 0.413 255 R N -0.721 119.815 120.500 0.061 0.000 2.241 255 R HA -0.147 4.196 4.340 0.006 0.000 0.224 255 R C 0.854 177.140 176.300 -0.023 0.000 1.101 255 R CA 1.048 57.168 56.100 0.033 0.000 0.995 255 R CB -0.492 29.827 30.300 0.032 0.000 0.870 255 R HN 0.525 nan 8.270 nan 0.000 0.463 256 H N -1.347 117.720 119.070 -0.005 0.000 2.505 256 H HA 0.215 4.775 4.556 0.006 0.000 0.286 256 H C 0.806 176.145 175.328 0.019 0.000 1.072 256 H CA 0.402 56.453 56.048 0.006 0.000 1.141 256 H CB 0.923 30.686 29.762 0.002 0.000 1.550 256 H HN 0.336 nan 8.280 nan 0.000 0.547 257 G N 0.760 109.626 108.800 0.111 0.000 2.221 257 G HA2 -0.269 3.695 3.960 0.006 0.000 0.265 257 G HA3 -0.269 3.695 3.960 0.006 0.000 0.265 257 G C -0.220 174.742 174.900 0.104 0.000 1.041 257 G CA 0.455 45.613 45.100 0.096 0.000 0.807 257 G HN 0.265 nan 8.290 nan 0.000 0.502 258 V N 2.171 122.150 119.914 0.108 0.000 2.333 258 V HA 0.396 4.520 4.120 0.006 0.000 0.274 258 V C 0.472 176.624 176.094 0.097 0.000 1.028 258 V CA -1.061 61.298 62.300 0.098 0.000 0.851 258 V CB 1.301 33.174 31.823 0.083 0.000 1.000 258 V HN 0.264 nan 8.190 nan 0.000 0.456 259 I N 5.632 126.260 120.570 0.096 0.000 2.322 259 I HA 0.325 4.499 4.170 0.006 0.000 0.292 259 I C 0.874 176.929 176.117 -0.102 0.000 1.060 259 I CA 0.259 61.600 61.300 0.068 0.000 1.309 259 I CB 0.814 38.908 38.000 0.157 0.000 1.415 259 I HN 0.709 nan 8.210 nan 0.000 0.492 260 T N 2.014 116.513 114.554 -0.091 0.000 2.937 260 T HA 0.664 5.017 4.350 0.006 0.000 0.283 260 T C 1.361 175.850 174.700 -0.352 0.000 1.012 260 T CA -0.179 61.738 62.100 -0.305 0.000 0.997 260 T CB 1.786 70.689 68.868 0.057 0.000 1.136 260 T HN 0.488 nan 8.240 nan 0.000 0.551 261 A N 0.972 123.551 122.820 -0.401 0.000 1.896 261 A HA -0.050 4.273 4.320 0.006 0.000 0.220 261 A C -0.226 177.349 177.584 -0.015 0.000 1.206 261 A CA 2.079 53.997 52.037 -0.198 0.000 0.647 261 A CB -2.301 16.774 19.000 0.125 0.000 0.828 261 A HN 0.761 nan 8.150 nan 0.000 0.455 262 P HA -0.161 nan 4.420 nan 0.000 0.216 262 P C 1.391 178.662 177.300 -0.048 0.000 1.153 262 P CA 1.118 64.237 63.100 0.031 0.000 0.858 262 P CB -0.081 31.519 31.700 -0.165 0.000 0.789 263 I N -1.513 119.005 120.570 -0.086 0.000 2.286 263 I HA -0.147 4.027 4.170 0.006 0.000 0.245 263 I C 2.312 178.388 176.117 -0.067 0.000 1.104 263 I CA 1.342 62.597 61.300 -0.074 0.000 1.397 263 I CB -1.384 36.611 38.000 -0.008 0.000 1.072 263 I HN -0.019 nan 8.210 nan 0.000 0.417 264 L N -0.373 120.778 121.223 -0.120 0.000 2.042 264 L HA -0.248 4.096 4.340 0.006 0.000 0.210 264 L C 2.572 179.377 176.870 -0.109 0.000 1.076 264 L CA 1.511 56.250 54.840 -0.169 0.000 0.749 264 L CB -0.704 41.172 42.059 -0.306 0.000 0.893 264 L HN 0.074 nan 8.230 nan 0.000 0.432 265 F N -0.089 119.841 119.950 -0.033 0.000 2.234 265 F HA -0.117 4.414 4.527 0.006 0.000 0.299 265 F C 2.536 178.328 175.800 -0.014 0.000 1.087 265 F CA 0.930 58.921 58.000 -0.016 0.000 1.340 265 F CB -0.836 38.157 39.000 -0.010 0.000 1.031 265 F HN -0.006 nan 8.300 nan 0.000 0.500 266 A N -0.529 122.391 122.820 0.166 0.000 1.969 266 A HA -0.178 4.146 4.320 0.006 0.000 0.218 266 A C 2.197 179.861 177.584 0.132 0.000 1.169 266 A CA 1.350 53.479 52.037 0.154 0.000 0.635 266 A CB -0.736 18.316 19.000 0.087 0.000 0.810 266 A HN 0.342 nan 8.150 nan 0.000 0.445 267 M N -0.717 118.896 119.600 0.022 0.000 2.460 267 M HA -0.109 4.375 4.480 0.006 0.000 0.263 267 M C 1.690 177.979 176.300 -0.019 0.000 1.071 267 M CA 1.010 56.283 55.300 -0.046 0.000 1.096 267 M CB -0.193 32.312 32.600 -0.158 0.000 1.408 267 M HN 0.487 nan 8.290 nan 0.000 0.463 268 E N -0.014 120.198 120.200 0.020 0.000 2.158 268 E HA -0.179 4.174 4.350 0.006 0.000 0.191 268 E C 1.615 178.181 176.600 -0.055 0.000 0.982 268 E CA 0.793 57.198 56.400 0.008 0.000 0.823 268 E CB 0.099 29.843 29.700 0.073 0.000 0.766 268 E HN 0.508 nan 8.360 nan 0.000 0.468 269 E N -0.560 119.586 120.200 -0.090 0.000 2.474 269 E HA 0.006 4.359 4.350 0.006 0.000 0.194 269 E C -0.700 175.464 176.600 -0.727 0.000 1.041 269 E CA 0.106 56.290 56.400 -0.359 0.000 0.874 269 E CB 0.461 29.967 29.700 -0.324 0.000 0.914 269 E HN 0.009 nan 8.360 nan 0.000 0.498 270 F N -0.742 119.192 119.950 -0.027 0.000 3.228 270 F HA 0.295 4.826 4.527 0.006 0.000 0.390 270 F C -2.344 173.360 175.800 -0.160 0.000 1.235 270 F CA -1.811 56.153 58.000 -0.059 0.000 1.236 270 F CB 1.825 40.803 39.000 -0.038 0.000 1.855 270 F HN -0.114 nan 8.300 nan 0.000 0.647 271 P HA -0.096 nan 4.420 nan 0.000 0.234 271 P C 1.064 178.301 177.300 -0.104 0.000 1.167 271 P CA 1.111 64.176 63.100 -0.059 0.000 0.763 271 P CB 0.279 31.955 31.700 -0.040 0.000 0.835 272 Q N -0.636 119.096 119.800 -0.114 0.000 2.020 272 Q HA -0.147 4.197 4.340 0.006 0.000 0.202 272 Q C 1.934 177.720 176.000 -0.357 0.000 0.982 272 Q CA 1.064 56.752 55.803 -0.191 0.000 0.838 272 Q CB -1.369 27.270 28.738 -0.165 0.000 0.899 272 Q HN 0.135 nan 8.270 nan 0.000 0.423 273 L N 1.040 121.892 121.223 -0.618 0.000 2.283 273 L HA -0.268 4.076 4.340 0.006 0.000 0.217 273 L C 2.148 178.808 176.870 -0.351 0.000 1.104 273 L CA 1.769 56.249 54.840 -0.600 0.000 0.772 273 L CB -0.333 41.418 42.059 -0.514 0.000 0.899 273 L HN 0.169 nan 8.230 nan 0.000 0.439 274 R N -0.189 120.127 120.500 -0.308 0.000 2.092 274 R HA -0.138 4.206 4.340 0.006 0.000 0.231 274 R C 2.012 178.203 176.300 -0.181 0.000 1.119 274 R CA 1.717 57.622 56.100 -0.324 0.000 0.970 274 R CB -0.126 30.003 30.300 -0.285 0.000 0.864 274 R HN 0.593 nan 8.270 nan 0.000 0.440 275 E N -0.260 119.864 120.200 -0.128 0.000 2.107 275 E HA -0.102 4.252 4.350 0.006 0.000 0.191 275 E C 2.014 178.585 176.600 -0.049 0.000 0.982 275 E CA 1.118 57.483 56.400 -0.058 0.000 0.809 275 E CB 0.122 29.797 29.700 -0.041 0.000 0.756 275 E HN 0.103 nan 8.360 nan 0.000 0.459 276 V N 1.050 120.913 119.914 -0.086 0.000 2.237 276 V HA -0.236 3.888 4.120 0.006 0.000 0.245 276 V C 2.389 178.467 176.094 -0.026 0.000 1.046 276 V CA 1.383 63.656 62.300 -0.046 0.000 1.007 276 V CB -0.508 31.283 31.823 -0.053 0.000 0.638 276 V HN 0.121 nan 8.190 nan 0.000 0.445 277 V N 0.551 120.428 119.914 -0.062 0.000 2.453 277 V HA -0.294 3.829 4.120 0.006 0.000 0.252 277 V C 2.197 178.333 176.094 0.068 0.000 1.068 277 V CA 2.181 64.474 62.300 -0.012 0.000 1.070 277 V CB -0.776 30.990 31.823 -0.096 0.000 0.664 277 V HN 0.620 nan 8.190 nan 0.000 0.461 278 D N -0.586 119.858 120.400 0.074 0.000 2.224 278 D HA -0.100 4.543 4.640 0.006 0.000 0.205 278 D C 2.080 178.417 176.300 0.062 0.000 0.965 278 D CA 0.798 54.865 54.000 0.111 0.000 0.852 278 D CB -0.055 40.806 40.800 0.102 0.000 0.947 278 D HN 0.475 nan 8.370 nan 0.000 0.494 279 Q N 0.474 120.297 119.800 0.039 0.000 2.319 279 Q HA 0.033 4.377 4.340 0.006 0.000 0.202 279 Q C 2.313 178.328 176.000 0.025 0.000 0.896 279 Q CA 0.070 55.889 55.803 0.027 0.000 0.942 279 Q CB 0.424 29.173 28.738 0.019 0.000 1.083 279 Q HN 0.281 nan 8.270 nan 0.000 0.510 280 V N -1.078 118.856 119.914 0.034 0.000 2.636 280 V HA -0.238 3.886 4.120 0.006 0.000 0.258 280 V C 1.232 177.333 176.094 0.011 0.000 1.092 280 V CA 1.839 64.157 62.300 0.029 0.000 1.110 280 V CB -0.629 31.221 31.823 0.046 0.000 0.685 280 V HN 0.258 nan 8.190 nan 0.000 0.481 281 E N -0.799 119.405 120.200 0.007 0.000 2.526 281 E HA 0.150 4.504 4.350 0.006 0.000 0.208 281 E C 1.510 178.103 176.600 -0.012 0.000 0.997 281 E CA -0.285 56.107 56.400 -0.014 0.000 0.961 281 E CB 0.308 29.998 29.700 -0.016 0.000 1.030 281 E HN 0.498 nan 8.360 nan 0.000 0.483 282 K N 0.553 120.952 120.400 -0.001 0.000 2.334 282 K HA 0.068 4.392 4.320 0.006 0.000 0.195 282 K C 0.084 176.683 176.600 -0.002 0.000 1.045 282 K CA 0.456 56.743 56.287 -0.001 0.000 1.004 282 K CB 0.695 33.198 32.500 0.005 0.000 0.837 282 K HN -0.039 nan 8.250 nan 0.000 0.510 283 D N 0.532 120.932 120.400 -0.000 0.000 2.470 283 D HA 0.107 4.751 4.640 0.006 0.000 0.233 283 D C -2.172 174.128 176.300 0.001 0.000 1.372 283 D CA -1.713 52.287 54.000 -0.000 0.000 0.994 283 D CB 1.784 42.586 40.800 0.004 0.000 1.377 283 D HN -0.210 nan 8.370 nan 0.000 0.586 284 P HA -0.144 nan 4.420 nan 0.000 0.222 284 P C 0.929 178.231 177.300 0.004 0.000 1.142 284 P CA 0.500 63.597 63.100 -0.006 0.000 0.788 284 P CB 0.339 32.030 31.700 -0.014 0.000 0.767 285 R N -0.661 119.842 120.500 0.006 0.000 2.323 285 R HA 0.058 4.402 4.340 0.006 0.000 0.198 285 R C 1.535 177.846 176.300 0.017 0.000 0.988 285 R CA 0.254 56.359 56.100 0.009 0.000 1.041 285 R CB -0.432 29.871 30.300 0.006 0.000 0.926 285 R HN 0.258 nan 8.270 nan 0.000 0.476 286 N N 0.321 119.034 118.700 0.021 0.000 2.354 286 N HA -0.070 4.673 4.740 0.006 0.000 0.179 286 N C 1.778 177.314 175.510 0.043 0.000 1.021 286 N CA 0.588 53.657 53.050 0.031 0.000 0.887 286 N CB 0.102 38.605 38.487 0.027 0.000 0.974 286 N HN -0.019 nan 8.380 nan 0.000 0.437 287 V N 1.423 121.362 119.914 0.041 0.000 2.287 287 V HA -0.225 3.898 4.120 0.006 0.000 0.248 287 V C 1.479 177.612 176.094 0.066 0.000 1.053 287 V CA 1.803 64.139 62.300 0.060 0.000 1.027 287 V CB -0.496 31.357 31.823 0.049 0.000 0.646 287 V HN 0.168 nan 8.190 nan 0.000 0.447 288 D N -0.604 119.822 120.400 0.044 0.000 2.269 288 D HA -0.050 4.594 4.640 0.006 0.000 0.208 288 D C 1.951 178.266 176.300 0.026 0.000 0.963 288 D CA 0.739 54.760 54.000 0.035 0.000 0.864 288 D CB -0.068 40.742 40.800 0.018 0.000 0.936 288 D HN 0.412 nan 8.370 nan 0.000 0.505 289 I N 0.353 120.945 120.570 0.037 0.000 2.353 289 I HA -0.184 3.990 4.170 0.006 0.000 0.248 289 I C 2.324 178.505 176.117 0.107 0.000 1.119 289 I CA 0.602 61.929 61.300 0.046 0.000 1.417 289 I CB -0.076 37.967 38.000 0.072 0.000 1.078 289 I HN -0.009 nan 8.210 nan 0.000 0.421 290 A N 0.901 123.785 122.820 0.108 0.000 1.902 290 A HA -0.130 4.194 4.320 0.006 0.000 0.217 290 A C 2.210 179.845 177.584 0.085 0.000 1.181 290 A CA 1.288 53.394 52.037 0.114 0.000 0.623 290 A CB -0.790 18.265 19.000 0.091 0.000 0.818 290 A HN 0.406 nan 8.150 nan 0.000 0.443 291 L N -0.942 120.323 121.223 0.070 0.000 2.465 291 L HA -0.082 4.262 4.340 0.006 0.000 0.224 291 L C 2.378 179.232 176.870 -0.026 0.000 1.145 291 L CA 1.189 56.051 54.840 0.036 0.000 0.834 291 L CB -0.440 41.665 42.059 0.076 0.000 0.944 291 L HN 0.564 nan 8.230 nan 0.000 0.451 292 E N -0.248 119.920 120.200 -0.054 0.000 2.086 292 E HA -0.166 4.188 4.350 0.006 0.000 0.190 292 E C 2.093 178.538 176.600 -0.259 0.000 0.975 292 E CA 0.751 57.055 56.400 -0.159 0.000 0.813 292 E CB 0.060 29.635 29.700 -0.207 0.000 0.768 292 E HN 0.367 nan 8.360 nan 0.000 0.457 293 Y N 0.291 120.445 120.300 -0.242 0.000 2.200 293 Y HA -0.179 4.375 4.550 0.006 0.000 0.290 293 Y C 2.157 177.879 175.900 -0.295 0.000 1.137 293 Y CA 1.064 58.912 58.100 -0.420 0.000 1.163 293 Y CB -0.215 38.014 38.460 -0.384 0.000 0.988 293 Y HN 0.155 nan 8.280 nan 0.000 0.518 294 L N -0.192 121.018 121.223 -0.021 0.000 2.083 294 L HA -0.089 4.255 4.340 0.006 0.000 0.209 294 L C 2.359 179.192 176.870 -0.061 0.000 1.083 294 L CA 2.183 56.985 54.840 -0.064 0.000 0.752 294 L CB -1.127 40.819 42.059 -0.188 0.000 0.899 294 L HN 0.185 nan 8.230 nan 0.000 0.433 295 G N -1.081 107.672 108.800 -0.078 0.000 2.443 295 G HA2 -0.223 3.740 3.960 0.006 0.000 0.219 295 G HA3 -0.223 3.740 3.960 0.006 0.000 0.219 295 G C 1.604 176.479 174.900 -0.041 0.000 1.131 295 G CA 0.646 45.708 45.100 -0.063 0.000 0.775 295 G HN 0.438 nan 8.290 nan 0.000 0.547 296 K N 0.450 120.817 120.400 -0.054 0.000 2.393 296 K HA 0.132 4.456 4.320 0.006 0.000 0.193 296 K C 1.338 178.063 176.600 0.208 0.000 1.026 296 K CA 0.262 56.561 56.287 0.021 0.000 1.064 296 K CB 0.446 32.891 32.500 -0.091 0.000 0.833 296 K HN 0.410 nan 8.250 nan 0.000 0.521 297 S N 0.374 116.207 115.700 0.223 0.000 2.694 297 S HA 0.274 4.748 4.470 0.006 0.000 0.278 297 S C 0.473 175.134 174.600 0.102 0.000 1.152 297 S CA -0.674 57.702 58.200 0.292 0.000 1.010 297 S CB 1.262 64.651 63.200 0.316 0.000 1.104 297 S HN -0.037 nan 8.310 nan 0.000 0.547 298 K N -0.343 120.090 120.400 0.055 0.000 2.455 298 K HA 0.296 4.620 4.320 0.006 0.000 0.206 298 K C 1.641 178.209 176.600 -0.053 0.000 1.027 298 K CA 0.079 56.353 56.287 -0.021 0.000 1.113 298 K CB -0.123 32.344 32.500 -0.056 0.000 0.850 298 K HN 0.747 nan 8.250 nan 0.000 0.503 299 G N 1.748 110.550 108.800 0.003 0.000 2.459 299 G HA2 -0.232 3.732 3.960 0.006 0.000 0.217 299 G HA3 -0.232 3.732 3.960 0.006 0.000 0.217 299 G C 1.335 176.233 174.900 -0.003 0.000 1.183 299 G CA 0.631 45.750 45.100 0.033 0.000 0.776 299 G HN 0.135 nan 8.290 nan 0.000 0.552 300 I N 0.797 121.337 120.570 -0.051 0.000 2.226 300 I HA -0.152 4.022 4.170 0.006 0.000 0.245 300 I C 2.926 179.024 176.117 -0.032 0.000 1.100 300 I CA 1.300 62.578 61.300 -0.038 0.000 1.374 300 I CB -1.034 36.937 38.000 -0.049 0.000 1.057 300 I HN 0.207 nan 8.210 nan 0.000 0.413 301 Q N 0.573 120.337 119.800 -0.060 0.000 2.061 301 Q HA -0.158 4.186 4.340 0.006 0.000 0.204 301 Q C 2.320 178.237 176.000 -0.137 0.000 0.984 301 Q CA 1.587 57.342 55.803 -0.079 0.000 0.846 301 Q CB -0.407 28.283 28.738 -0.080 0.000 0.902 301 Q HN 0.428 nan 8.270 nan 0.000 0.421 302 R N -0.215 120.132 120.500 -0.254 0.000 2.189 302 R HA 0.085 4.428 4.340 0.006 0.000 0.218 302 R C 2.067 178.130 176.300 -0.395 0.000 1.074 302 R CA 0.889 56.681 56.100 -0.514 0.000 0.991 302 R CB -0.245 29.431 30.300 -1.039 0.000 0.883 302 R HN 0.242 nan 8.270 nan 0.000 0.457 303 A N 1.002 123.781 122.820 -0.068 0.000 1.898 303 A HA -0.099 4.225 4.320 0.006 0.000 0.214 303 A C 2.091 179.746 177.584 0.118 0.000 1.183 303 A CA 0.815 52.986 52.037 0.223 0.000 0.622 303 A CB -0.275 18.892 19.000 0.277 0.000 0.824 303 A HN 0.146 nan 8.150 nan 0.000 0.444 304 R N -0.190 120.334 120.500 0.040 0.000 2.081 304 R HA -0.139 4.205 4.340 0.006 0.000 0.235 304 R C 2.023 178.333 176.300 0.016 0.000 1.131 304 R CA 1.720 57.838 56.100 0.030 0.000 0.960 304 R CB -0.226 30.077 30.300 0.006 0.000 0.856 304 R HN 0.669 nan 8.270 nan 0.000 0.436 305 E N 0.159 120.341 120.200 -0.030 0.000 2.153 305 E HA -0.221 4.133 4.350 0.006 0.000 0.194 305 E C 1.834 178.428 176.600 -0.010 0.000 0.988 305 E CA 1.042 57.419 56.400 -0.039 0.000 0.811 305 E CB -0.053 29.595 29.700 -0.088 0.000 0.746 305 E HN 0.168 nan 8.360 nan 0.000 0.466 306 L N 0.606 121.848 121.223 0.031 0.000 2.109 306 L HA -0.045 4.299 4.340 0.006 0.000 0.207 306 L C 2.140 179.101 176.870 0.152 0.000 1.086 306 L CA 1.757 56.658 54.840 0.101 0.000 0.760 306 L CB -0.548 41.673 42.059 0.270 0.000 0.910 306 L HN 0.032 nan 8.230 nan 0.000 0.437 307 A N -0.601 122.319 122.820 0.168 0.000 1.908 307 A HA -0.265 4.059 4.320 0.006 0.000 0.218 307 A C 2.314 179.976 177.584 0.130 0.000 1.181 307 A CA 2.295 54.436 52.037 0.174 0.000 0.627 307 A CB -0.596 18.472 19.000 0.113 0.000 0.818 307 A HN 0.520 nan 8.150 nan 0.000 0.445 308 M N -1.135 118.509 119.600 0.073 0.000 2.117 308 M HA -0.180 4.304 4.480 0.006 0.000 0.262 308 M C 2.224 178.544 176.300 0.034 0.000 1.065 308 M CA 1.983 57.314 55.300 0.053 0.000 1.114 308 M CB -0.307 32.308 32.600 0.025 0.000 1.361 308 M HN 0.669 nan 8.290 nan 0.000 0.408 309 E N -0.325 119.865 120.200 -0.016 0.000 2.051 309 E HA -0.245 4.108 4.350 0.006 0.000 0.192 309 E C 1.909 178.453 176.600 -0.093 0.000 0.991 309 E CA 1.303 57.653 56.400 -0.084 0.000 0.799 309 E CB 0.006 29.605 29.700 -0.169 0.000 0.748 309 E HN 0.559 nan 8.360 nan 0.000 0.449 310 H N -0.276 118.816 119.070 0.035 0.000 2.357 310 H HA -0.046 4.514 4.556 0.006 0.000 0.301 310 H C 2.062 177.395 175.328 0.009 0.000 1.082 310 H CA 1.399 57.460 56.048 0.022 0.000 1.342 310 H CB -0.350 29.428 29.762 0.028 0.000 1.389 310 H HN 0.328 nan 8.280 nan 0.000 0.511 311 A N 1.061 123.963 122.820 0.136 0.000 1.978 311 A HA -0.202 4.122 4.320 0.006 0.000 0.220 311 A C 2.323 179.947 177.584 0.067 0.000 1.170 311 A CA 1.615 53.702 52.037 0.084 0.000 0.636 311 A CB -0.704 18.362 19.000 0.110 0.000 0.810 311 A HN 0.517 nan 8.150 nan 0.000 0.448 312 N N -0.300 118.443 118.700 0.071 0.000 2.084 312 N HA -0.115 4.629 4.740 0.006 0.000 0.190 312 N C 1.648 177.190 175.510 0.053 0.000 1.030 312 N CA 1.383 54.471 53.050 0.063 0.000 0.849 312 N CB -0.257 38.256 38.487 0.042 0.000 1.012 312 N HN 0.466 nan 8.380 nan 0.000 0.423 313 L N 0.782 122.033 121.223 0.046 0.000 2.127 313 L HA -0.168 4.175 4.340 0.006 0.000 0.211 313 L C 2.540 179.448 176.870 0.064 0.000 1.089 313 L CA 0.837 55.710 54.840 0.054 0.000 0.757 313 L CB -0.482 41.616 42.059 0.066 0.000 0.899 313 L HN 0.213 nan 8.230 nan 0.000 0.434 314 A N 0.168 123.007 122.820 0.031 0.000 1.855 314 A HA -0.148 4.175 4.320 0.006 0.000 0.215 314 A C 2.580 180.267 177.584 0.173 0.000 1.191 314 A CA 1.680 53.715 52.037 -0.004 0.000 0.613 314 A CB -0.802 18.012 19.000 -0.312 0.000 0.829 314 A HN 0.370 nan 8.150 nan 0.000 0.442 315 A N -0.061 122.830 122.820 0.118 0.000 1.908 315 A HA 0.090 4.414 4.320 0.006 0.000 0.218 315 A C 2.519 180.163 177.584 0.101 0.000 1.181 315 A CA 2.357 54.466 52.037 0.120 0.000 0.627 315 A CB -1.129 17.905 19.000 0.057 0.000 0.818 315 A HN 1.149 nan 8.150 nan 0.000 0.445 316 A N -0.049 122.821 122.820 0.084 0.000 1.892 316 A HA 0.042 4.365 4.320 0.006 0.000 0.218 316 A C 2.545 180.172 177.584 0.072 0.000 1.188 316 A CA 2.540 54.617 52.037 0.066 0.000 0.631 316 A CB -1.174 17.860 19.000 0.056 0.000 0.822 316 A HN 1.199 nan 8.150 nan 0.000 0.447 317 A N -0.113 122.769 122.820 0.104 0.000 1.908 317 A HA -0.109 4.215 4.320 0.006 0.000 0.218 317 A C 1.986 179.616 177.584 0.076 0.000 1.181 317 A CA 1.701 53.802 52.037 0.107 0.000 0.627 317 A CB -0.541 18.558 19.000 0.165 0.000 0.818 317 A HN 0.450 nan 8.150 nan 0.000 0.445 318 I N -0.009 120.611 120.570 0.084 0.000 2.361 318 I HA -0.182 3.991 4.170 0.006 0.000 0.251 318 I C 2.523 178.638 176.117 -0.003 0.000 1.133 318 I CA 1.510 62.809 61.300 -0.003 0.000 1.413 318 I CB -1.865 36.122 38.000 -0.022 0.000 1.073 318 I HN 0.373 nan 8.210 nan 0.000 0.424 319 G N -0.215 108.597 108.800 0.020 0.000 2.534 319 G HA2 -0.115 3.849 3.960 0.006 0.000 0.217 319 G HA3 -0.115 3.849 3.960 0.006 0.000 0.217 319 G C 1.576 176.482 174.900 0.011 0.000 1.128 319 G CA 0.438 45.545 45.100 0.013 0.000 0.784 319 G HN 0.410 nan 8.290 nan 0.000 0.542 320 S N 0.004 115.714 115.700 0.017 0.000 2.556 320 S HA 0.298 4.772 4.470 0.006 0.000 0.216 320 S C 0.850 175.453 174.600 0.006 0.000 0.970 320 S CA -0.519 57.689 58.200 0.014 0.000 0.912 320 S CB 0.119 63.332 63.200 0.023 0.000 0.790 320 S HN 0.216 nan 8.310 nan 0.000 0.504 321 L N 3.768 124.990 121.223 -0.003 0.000 2.514 321 L HA 0.128 4.472 4.340 0.006 0.000 0.280 321 L C -1.705 175.158 176.870 -0.012 0.000 1.223 321 L CA -1.433 53.400 54.840 -0.013 0.000 0.864 321 L CB -0.151 41.890 42.059 -0.030 0.000 1.118 321 L HN 0.074 nan 8.230 nan 0.000 0.494 322 P HA -0.034 nan 4.420 nan 0.000 0.267 322 P C -0.492 176.800 177.300 -0.013 0.000 1.201 322 P CA 0.005 63.099 63.100 -0.011 0.000 0.775 322 P CB 0.526 32.219 31.700 -0.011 0.000 0.854 323 E N -0.218 119.975 120.200 -0.010 0.000 2.408 323 E HA 0.265 4.619 4.350 0.006 0.000 0.259 323 E C 0.347 176.939 176.600 -0.013 0.000 1.110 323 E CA 0.331 56.725 56.400 -0.011 0.000 0.929 323 E CB 0.402 30.097 29.700 -0.008 0.000 0.971 323 E HN 0.481 nan 8.360 nan 0.000 0.438 324 T N -0.129 114.416 114.554 -0.014 0.000 2.868 324 T HA 0.215 4.568 4.350 0.006 0.000 0.306 324 T C -0.901 173.791 174.700 -0.014 0.000 1.224 324 T CA -0.795 61.295 62.100 -0.016 0.000 1.012 324 T CB 1.278 70.134 68.868 -0.021 0.000 1.221 324 T HN 0.264 nan 8.240 nan 0.000 0.499 325 D N 1.267 121.660 120.400 -0.013 0.000 2.433 325 D HA 0.178 4.821 4.640 0.006 0.000 0.211 325 D C 0.213 176.505 176.300 -0.012 0.000 1.114 325 D CA -0.056 53.937 54.000 -0.011 0.000 0.837 325 D CB 0.272 41.067 40.800 -0.009 0.000 0.984 325 D HN 0.487 nan 8.370 nan 0.000 0.505 326 N N 1.880 120.571 118.700 -0.015 0.000 2.470 326 N HA -0.048 4.695 4.740 0.006 0.000 0.268 326 N C 0.943 176.443 175.510 -0.017 0.000 1.136 326 N CA 0.209 53.250 53.050 -0.015 0.000 0.961 326 N CB 1.187 39.663 38.487 -0.018 0.000 1.067 326 N HN -0.139 nan 8.380 nan 0.000 0.468 327 E N 2.180 122.371 120.200 -0.014 0.000 2.338 327 E HA -0.111 4.243 4.350 0.006 0.000 0.197 327 E C 0.266 176.856 176.600 -0.018 0.000 1.007 327 E CA 0.819 57.211 56.400 -0.014 0.000 0.849 327 E CB 0.317 30.011 29.700 -0.010 0.000 0.774 327 E HN 0.622 nan 8.360 nan 0.000 0.506 328 D N -0.233 120.155 120.400 -0.020 0.000 2.162 328 D HA -0.062 4.582 4.640 0.006 0.000 0.205 328 D C 2.115 178.395 176.300 -0.033 0.000 0.964 328 D CA 0.431 54.416 54.000 -0.024 0.000 0.847 328 D CB 0.030 40.817 40.800 -0.023 0.000 0.988 328 D HN 0.006 nan 8.370 nan 0.000 0.480 329 V N 1.591 121.486 119.914 -0.033 0.000 2.287 329 V HA -0.264 3.859 4.120 0.006 0.000 0.248 329 V C 2.384 178.451 176.094 -0.045 0.000 1.053 329 V CA 1.625 63.901 62.300 -0.041 0.000 1.027 329 V CB -0.407 31.394 31.823 -0.036 0.000 0.646 329 V HN 0.134 nan 8.190 nan 0.000 0.447 330 K N -0.129 120.249 120.400 -0.035 0.000 2.020 330 K HA -0.252 4.072 4.320 0.006 0.000 0.212 330 K C 2.396 178.973 176.600 -0.038 0.000 1.050 330 K CA 2.048 58.315 56.287 -0.033 0.000 0.929 330 K CB -0.315 32.171 32.500 -0.023 0.000 0.714 330 K HN 0.306 nan 8.250 nan 0.000 0.443 331 R N 0.456 120.936 120.500 -0.034 0.000 2.152 331 R HA -0.083 4.261 4.340 0.006 0.000 0.232 331 R C 2.110 178.380 176.300 -0.050 0.000 1.117 331 R CA 1.516 57.595 56.100 -0.034 0.000 0.981 331 R CB -0.044 30.241 30.300 -0.025 0.000 0.870 331 R HN 0.015 nan 8.270 nan 0.000 0.451 332 S N 0.048 115.711 115.700 -0.062 0.000 2.371 332 S HA 0.002 4.475 4.470 0.006 0.000 0.224 332 S C 1.704 176.238 174.600 -0.109 0.000 1.029 332 S CA 0.819 58.968 58.200 -0.085 0.000 0.978 332 S CB -0.018 63.129 63.200 -0.088 0.000 0.833 332 S HN 0.400 nan 8.310 nan 0.000 0.466 333 R N 0.743 121.183 120.500 -0.100 0.000 2.152 333 R HA 0.059 4.403 4.340 0.006 0.000 0.232 333 R C 2.424 178.669 176.300 -0.092 0.000 1.117 333 R CA 0.918 56.951 56.100 -0.111 0.000 0.981 333 R CB -0.137 30.113 30.300 -0.084 0.000 0.870 333 R HN 0.279 nan 8.270 nan 0.000 0.451 334 R N -0.063 120.395 120.500 -0.069 0.000 2.119 334 R HA 0.041 4.385 4.340 0.006 0.000 0.222 334 R C 2.211 178.473 176.300 -0.062 0.000 1.088 334 R CA 1.011 57.078 56.100 -0.054 0.000 0.984 334 R CB -0.090 30.190 30.300 -0.033 0.000 0.884 334 R HN 0.170 nan 8.270 nan 0.000 0.447 335 A N 1.157 123.933 122.820 -0.074 0.000 1.930 335 A HA -0.088 4.236 4.320 0.006 0.000 0.217 335 A C 2.121 179.651 177.584 -0.090 0.000 1.175 335 A CA 0.943 52.930 52.037 -0.083 0.000 0.627 335 A CB -0.391 18.548 19.000 -0.102 0.000 0.815 335 A HN 0.150 nan 8.150 nan 0.000 0.443 336 L N -0.528 120.627 121.223 -0.114 0.000 2.083 336 L HA -0.154 4.189 4.340 0.006 0.000 0.209 336 L C 2.395 179.303 176.870 0.064 0.000 1.083 336 L CA 1.075 55.863 54.840 -0.088 0.000 0.752 336 L CB -0.412 41.419 42.059 -0.381 0.000 0.899 336 L HN 0.373 nan 8.230 nan 0.000 0.433 337 I N -0.358 120.197 120.570 -0.024 0.000 2.315 337 I HA -0.289 3.885 4.170 0.006 0.000 0.248 337 I C 1.933 177.930 176.117 -0.200 0.000 1.117 337 I CA 1.384 62.641 61.300 -0.071 0.000 1.404 337 I CB -0.256 37.676 38.000 -0.114 0.000 1.071 337 I HN 0.247 nan 8.210 nan 0.000 0.419 338 D N 0.604 120.924 120.400 -0.134 0.000 2.117 338 D HA -0.205 4.439 4.640 0.006 0.000 0.197 338 D C 2.030 178.341 176.300 0.019 0.000 0.987 338 D CA 1.007 54.961 54.000 -0.077 0.000 0.829 338 D CB 0.045 40.840 40.800 -0.008 0.000 0.961 338 D HN 0.050 nan 8.370 nan 0.000 0.460 339 L N 0.299 121.545 121.223 0.040 0.000 2.079 339 L HA -0.173 4.171 4.340 0.006 0.000 0.210 339 L C 2.299 179.274 176.870 0.175 0.000 1.081 339 L CA 1.620 56.535 54.840 0.125 0.000 0.752 339 L CB -0.861 41.282 42.059 0.140 0.000 0.896 339 L HN 0.049 nan 8.230 nan 0.000 0.433 340 T N -1.716 112.907 114.554 0.115 0.000 2.699 340 T HA -0.243 4.111 4.350 0.006 0.000 0.268 340 T C 1.680 176.488 174.700 0.179 0.000 1.036 340 T CA 1.940 64.099 62.100 0.098 0.000 1.147 340 T CB -0.309 68.573 68.868 0.024 0.000 0.862 340 T HN 0.593 nan 8.240 nan 0.000 0.446 341 H N -0.083 119.043 119.070 0.093 0.000 2.436 341 H HA 0.131 4.690 4.556 0.005 0.000 0.294 341 H C 2.646 178.022 175.328 0.079 0.000 1.048 341 H CA 0.526 56.618 56.048 0.074 0.000 1.353 341 H CB 0.225 30.025 29.762 0.063 0.000 1.414 341 H HN 0.198 nan 8.280 nan 0.000 0.536 342 R N 0.334 120.972 120.500 0.229 0.000 2.115 342 R HA -0.058 4.286 4.340 0.006 0.000 0.226 342 R C 2.270 178.659 176.300 0.148 0.000 1.100 342 R CA 0.764 56.976 56.100 0.186 0.000 0.980 342 R CB -0.218 30.215 30.300 0.222 0.000 0.875 342 R HN 0.122 nan 8.270 nan 0.000 0.445 343 V N 1.754 121.763 119.914 0.159 0.000 2.343 343 V HA -0.224 3.900 4.120 0.006 0.000 0.247 343 V C 2.270 178.380 176.094 0.027 0.000 1.051 343 V CA 1.488 63.848 62.300 0.099 0.000 1.036 343 V CB -0.301 31.624 31.823 0.170 0.000 0.654 343 V HN 0.257 nan 8.190 nan 0.000 0.451 344 I N 0.970 121.581 120.570 0.070 0.000 2.546 344 I HA -0.111 4.063 4.170 0.006 0.000 0.255 344 I C 2.196 178.325 176.117 0.019 0.000 1.163 344 I CA 2.067 63.391 61.300 0.040 0.000 1.457 344 I CB -1.365 36.675 38.000 0.067 0.000 1.092 344 I HN 0.547 nan 8.210 nan 0.000 0.434 345 T N -2.208 112.366 114.554 0.033 0.000 3.145 345 T HA 0.207 4.561 4.350 0.006 0.000 0.255 345 T C 0.896 175.601 174.700 0.009 0.000 1.039 345 T CA -0.463 61.648 62.100 0.018 0.000 0.928 345 T CB -0.078 68.806 68.868 0.027 0.000 1.029 345 T HN 0.080 nan 8.240 nan 0.000 0.554 346 R N 1.826 122.321 120.500 -0.008 0.000 2.619 346 R HA 0.082 4.426 4.340 0.006 0.000 0.268 346 R C 1.327 177.607 176.300 -0.033 0.000 0.990 346 R CA 0.219 56.302 56.100 -0.028 0.000 1.092 346 R CB 0.194 30.436 30.300 -0.096 0.000 0.935 346 R HN 0.285 nan 8.270 nan 0.000 0.415 347 N N 1.487 120.172 118.700 -0.024 0.000 2.368 347 N HA -0.029 4.714 4.740 0.006 0.000 0.178 347 N C -0.403 175.088 175.510 -0.031 0.000 1.076 347 N CA 0.641 53.679 53.050 -0.020 0.000 0.889 347 N CB 0.517 38.999 38.487 -0.009 0.000 1.040 347 N HN 0.538 nan 8.380 nan 0.000 0.463 348 K N 0.000 120.375 120.400 -0.042 0.000 2.780 348 K HA 0.000 4.324 4.320 0.006 0.000 0.191 348 K CA 0.000 56.257 56.287 -0.049 0.000 0.838 348 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543