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 3lqu_1_A DATA FIRST_RESID 8 DATA SEQUENCE SFGTPFERVE LALDALREGR GVMVLDDEDR ENEGDMIFPA ETMTVEQMAL DATA SEQUENCE TIRHGSGIVC LCITEDRRKQ LDLPMMVENN TSAYGTGFTV TIEAAEGVTT DATA SEQUENCE GVSAADRVTT VRAAIKDGAK PSDLNRPGHV FPLRAQAGGV LTRGGHTEAT DATA SEQUENCE IDLMTLAGFK PAGVLCELTN DDGTMARAPE CIAFAGQHNM AVVTIEDLVA DATA SEQUENCE YRQAH 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.706 174.600 0.176 0.000 1.055 8 S CA 0.000 58.257 58.200 0.096 0.000 1.107 8 S CB 0.000 63.235 63.200 0.059 0.000 0.593 9 F N 0.621 120.575 119.950 0.008 0.000 2.591 9 F HA 0.703 5.229 4.527 -0.002 0.000 0.309 9 F C 0.391 176.203 175.800 0.019 0.000 1.098 9 F CA 1.244 59.252 58.000 0.013 0.000 0.937 9 F CB 1.341 40.348 39.000 0.012 0.000 1.250 9 F HN 1.864 nan 8.300 nan 0.000 0.447 10 G N 2.527 110.720 108.800 -1.011 0.000 2.632 10 G HA2 0.098 4.056 3.960 -0.002 0.000 0.224 10 G HA3 0.098 4.056 3.960 -0.002 0.000 0.224 10 G C -0.520 174.223 174.900 -0.262 0.000 1.341 10 G CA -0.383 44.293 45.100 -0.706 0.000 0.880 10 G HN 1.481 nan 8.290 nan 0.000 0.566 11 T N -1.493 112.997 114.554 -0.107 0.000 2.943 11 T HA 0.695 5.044 4.350 -0.002 0.000 0.284 11 T C -1.069 173.626 174.700 -0.008 0.000 1.015 11 T CA -0.730 61.372 62.100 0.003 0.000 1.042 11 T CB 2.143 71.118 68.868 0.178 0.000 1.055 11 T HN 0.360 nan 8.240 nan 0.000 0.500 12 P HA -0.111 nan 4.420 nan 0.000 0.216 12 P C 1.018 178.212 177.300 -0.177 0.000 1.154 12 P CA 1.328 64.289 63.100 -0.231 0.000 0.865 12 P CB -0.189 31.223 31.700 -0.481 0.000 0.789 13 F N 0.208 120.231 119.950 0.123 0.000 2.128 13 F HA -0.115 4.410 4.527 -0.002 0.000 0.295 13 F C 2.355 178.227 175.800 0.120 0.000 1.100 13 F CA 1.283 59.415 58.000 0.219 0.000 1.260 13 F CB -1.335 37.811 39.000 0.243 0.000 1.009 13 F HN 0.036 nan 8.300 nan 0.000 0.476 14 E N 0.339 120.686 120.200 0.245 0.000 2.152 14 E HA -0.124 4.225 4.350 -0.002 0.000 0.192 14 E C 2.096 178.740 176.600 0.073 0.000 0.983 14 E CA 0.773 57.258 56.400 0.142 0.000 0.818 14 E CB -0.457 29.314 29.700 0.119 0.000 0.758 14 E HN 0.374 nan 8.360 nan 0.000 0.467 15 R N 0.974 121.501 120.500 0.045 0.000 2.091 15 R HA -0.117 4.222 4.340 -0.002 0.000 0.238 15 R C 2.435 178.706 176.300 -0.049 0.000 1.136 15 R CA 1.508 57.611 56.100 0.005 0.000 0.959 15 R CB -0.524 29.770 30.300 -0.010 0.000 0.856 15 R HN 0.100 nan 8.270 nan 0.000 0.437 16 V N 1.490 121.343 119.914 -0.102 0.000 2.427 16 V HA -0.190 3.929 4.120 -0.002 0.000 0.248 16 V C 2.201 178.157 176.094 -0.230 0.000 1.051 16 V CA 1.676 63.826 62.300 -0.250 0.000 1.048 16 V CB -0.376 31.118 31.823 -0.547 0.000 0.666 16 V HN 0.278 nan 8.190 nan 0.000 0.456 17 E N -0.080 120.047 120.200 -0.121 0.000 2.106 17 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 17 E C 2.159 178.744 176.600 -0.025 0.000 0.984 17 E CA 0.862 57.228 56.400 -0.057 0.000 0.806 17 E CB -0.306 29.415 29.700 0.035 0.000 0.750 17 E HN 0.373 nan 8.360 nan 0.000 0.458 18 L N 1.092 122.312 121.223 -0.006 0.000 2.046 18 L HA -0.090 4.248 4.340 -0.002 0.000 0.208 18 L C 2.401 179.264 176.870 -0.011 0.000 1.077 18 L CA 1.598 56.442 54.840 0.007 0.000 0.747 18 L CB -1.236 40.838 42.059 0.024 0.000 0.896 18 L HN 0.032 nan 8.230 nan 0.000 0.432 19 A N -0.399 122.398 122.820 -0.039 0.000 1.892 19 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 19 A C 2.264 179.829 177.584 -0.032 0.000 1.188 19 A CA 1.918 53.926 52.037 -0.049 0.000 0.631 19 A CB -0.873 18.076 19.000 -0.084 0.000 0.822 19 A HN 0.401 nan 8.150 nan 0.000 0.447 20 L N -0.760 120.436 121.223 -0.045 0.000 2.131 20 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 20 L C 2.000 178.888 176.870 0.030 0.000 1.092 20 L CA 1.420 56.254 54.840 -0.010 0.000 0.759 20 L CB -0.906 41.126 42.059 -0.044 0.000 0.903 20 L HN 0.317 nan 8.230 nan 0.000 0.435 21 D N 0.521 120.932 120.400 0.018 0.000 2.091 21 D HA -0.098 4.541 4.640 -0.002 0.000 0.199 21 D C 2.272 178.603 176.300 0.052 0.000 0.980 21 D CA 1.425 55.445 54.000 0.033 0.000 0.831 21 D CB -0.137 40.678 40.800 0.025 0.000 0.987 21 D HN 0.221 nan 8.370 nan 0.000 0.460 22 A N 1.476 124.319 122.820 0.038 0.000 1.863 22 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 22 A C 2.421 180.049 177.584 0.073 0.000 1.233 22 A CA 1.832 53.894 52.037 0.042 0.000 0.655 22 A CB -1.216 17.791 19.000 0.012 0.000 0.839 22 A HN 0.256 nan 8.150 nan 0.000 0.454 23 L N -1.527 119.741 121.223 0.076 0.000 1.991 23 L HA -0.306 4.033 4.340 -0.002 0.000 0.221 23 L C 2.891 179.918 176.870 0.261 0.000 1.079 23 L CA 2.217 57.133 54.840 0.127 0.000 0.778 23 L CB -0.663 41.484 42.059 0.146 0.000 0.893 23 L HN 0.417 nan 8.230 nan 0.000 0.437 24 R N -0.049 120.624 120.500 0.288 0.000 2.139 24 R HA -0.186 4.153 4.340 -0.002 0.000 0.243 24 R C 1.854 178.273 176.300 0.197 0.000 1.145 24 R CA 1.429 57.691 56.100 0.270 0.000 0.976 24 R CB -0.133 30.221 30.300 0.089 0.000 0.866 24 R HN 0.475 nan 8.270 nan 0.000 0.449 25 E N -1.397 118.885 120.200 0.138 0.000 2.489 25 E HA 0.051 4.400 4.350 -0.002 0.000 0.193 25 E C 0.806 177.468 176.600 0.103 0.000 1.057 25 E CA 0.343 56.801 56.400 0.098 0.000 0.866 25 E CB 0.660 30.400 29.700 0.068 0.000 0.916 25 E HN 0.535 nan 8.360 nan 0.000 0.500 26 G N 1.706 110.585 108.800 0.130 0.000 2.199 26 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.254 26 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.254 26 G C 0.331 175.315 174.900 0.140 0.000 0.982 26 G CA 0.099 45.270 45.100 0.118 0.000 0.632 26 G HN 0.182 nan 8.290 nan 0.000 0.529 27 R N 0.400 120.976 120.500 0.127 0.000 2.577 27 R HA 0.546 4.885 4.340 -0.002 0.000 0.269 27 R C 1.128 177.508 176.300 0.133 0.000 1.084 27 R CA 0.096 56.279 56.100 0.138 0.000 1.163 27 R CB 0.531 30.879 30.300 0.080 0.000 1.100 27 R HN 0.273 nan 8.270 nan 0.000 0.547 28 G N -0.172 108.673 108.800 0.073 0.000 2.642 28 G HA2 0.518 4.476 3.960 -0.002 0.000 0.291 28 G HA3 0.518 4.476 3.960 -0.002 0.000 0.291 28 G C -1.069 173.664 174.900 -0.279 0.000 1.345 28 G CA -0.524 44.355 45.100 -0.368 0.000 1.043 28 G HN 0.294 nan 8.290 nan 0.000 0.528 29 V N 0.517 120.194 119.914 -0.395 0.000 2.876 29 V HA 0.453 4.572 4.120 -0.002 0.000 0.312 29 V C -0.522 175.467 176.094 -0.175 0.000 1.085 29 V CA -0.767 61.412 62.300 -0.202 0.000 0.945 29 V CB 2.068 33.801 31.823 -0.150 0.000 1.017 29 V HN 0.594 nan 8.190 nan 0.000 0.428 30 M N 3.893 123.450 119.600 -0.071 0.000 2.047 30 M HA 0.415 4.894 4.480 -0.002 0.000 0.342 30 M C -0.894 175.398 176.300 -0.012 0.000 1.058 30 M CA -0.359 54.925 55.300 -0.027 0.000 0.991 30 M CB 1.193 33.813 32.600 0.033 0.000 1.474 30 M HN 0.404 nan 8.290 nan 0.000 0.419 31 V N 6.350 126.267 119.914 0.006 0.000 2.320 31 V HA 0.332 4.451 4.120 -0.002 0.000 0.265 31 V C 0.429 176.597 176.094 0.123 0.000 1.048 31 V CA -0.486 61.844 62.300 0.049 0.000 0.865 31 V CB 0.484 32.352 31.823 0.074 0.000 1.043 31 V HN 0.676 nan 8.190 nan 0.000 0.474 32 L N 5.147 126.406 121.223 0.059 0.000 2.418 32 L HA 0.572 4.910 4.340 -0.002 0.000 0.265 32 L C 0.303 177.172 176.870 -0.001 0.000 1.143 32 L CA -0.249 54.632 54.840 0.067 0.000 0.809 32 L CB 0.922 42.997 42.059 0.026 0.000 1.124 32 L HN 0.702 nan 8.230 nan 0.000 0.456 33 D N -0.971 119.422 120.400 -0.012 0.000 2.758 33 D HA 0.179 4.818 4.640 -0.002 0.000 0.279 33 D C -0.986 175.282 176.300 -0.053 0.000 1.111 33 D CA -0.683 53.246 54.000 -0.117 0.000 1.109 33 D CB 0.667 41.284 40.800 -0.304 0.000 1.428 33 D HN 0.215 nan 8.370 nan 0.000 0.586 34 D N 0.733 121.097 120.400 -0.059 0.000 2.472 34 D HA -0.016 4.623 4.640 -0.002 0.000 0.248 34 D C 0.907 177.206 176.300 -0.002 0.000 1.174 34 D CA 0.275 54.260 54.000 -0.024 0.000 0.883 34 D CB 0.944 41.735 40.800 -0.015 0.000 1.149 34 D HN 0.472 nan 8.370 nan 0.000 0.488 35 E N 1.467 121.669 120.200 0.003 0.000 2.333 35 E HA -0.193 4.155 4.350 -0.002 0.000 0.198 35 E C -0.296 176.317 176.600 0.022 0.000 1.007 35 E CA 0.814 57.221 56.400 0.012 0.000 0.845 35 E CB 0.225 29.930 29.700 0.010 0.000 0.766 35 E HN 0.440 nan 8.360 nan 0.000 0.507 36 D N -0.560 119.854 120.400 0.023 0.000 2.491 36 D HA 0.111 4.750 4.640 -0.002 0.000 0.228 36 D C 0.683 177.019 176.300 0.059 0.000 1.183 36 D CA -0.106 53.915 54.000 0.035 0.000 0.827 36 D CB 0.574 41.389 40.800 0.025 0.000 0.989 36 D HN -0.006 nan 8.370 nan 0.000 0.494 37 R N -0.031 120.509 120.500 0.066 0.000 2.732 37 R HA 0.236 4.574 4.340 -0.002 0.000 0.099 37 R C 0.854 177.218 176.300 0.107 0.000 0.977 37 R CA -0.422 55.749 56.100 0.118 0.000 0.796 37 R CB 0.222 30.563 30.300 0.069 0.000 0.680 37 R HN -0.137 nan 8.270 nan 0.000 0.360 38 E N 1.003 121.191 120.200 -0.020 0.000 2.204 38 E HA -0.138 4.211 4.350 -0.002 0.000 0.194 38 E C -0.209 176.379 176.600 -0.020 0.000 0.989 38 E CA 0.951 57.276 56.400 -0.125 0.000 0.824 38 E CB -0.050 29.555 29.700 -0.158 0.000 0.756 38 E HN 0.503 nan 8.360 nan 0.000 0.477 39 N N 0.605 119.313 118.700 0.012 0.000 2.716 39 N HA -0.234 4.505 4.740 -0.002 0.000 0.250 39 N C -1.199 174.319 175.510 0.013 0.000 1.033 39 N CA 0.271 53.332 53.050 0.017 0.000 0.727 39 N CB -0.411 38.087 38.487 0.017 0.000 0.950 39 N HN 0.261 nan 8.380 nan 0.000 0.541 40 E N -1.124 119.100 120.200 0.040 0.000 2.320 40 E HA 0.652 5.001 4.350 -0.002 0.000 0.264 40 E C 0.092 176.726 176.600 0.056 0.000 0.923 40 E CA -0.719 55.679 56.400 -0.004 0.000 0.796 40 E CB 1.799 31.437 29.700 -0.104 0.000 1.262 40 E HN 0.277 nan 8.360 nan 0.000 0.428 41 G N 0.986 109.765 108.800 -0.036 0.000 2.461 41 G HA2 0.445 4.404 3.960 -0.002 0.000 0.323 41 G HA3 0.445 4.404 3.960 -0.002 0.000 0.323 41 G C -1.233 173.577 174.900 -0.151 0.000 1.229 41 G CA -0.408 44.682 45.100 -0.016 0.000 0.941 41 G HN 0.312 nan 8.290 nan 0.000 0.477 42 D N 1.593 121.901 120.400 -0.153 0.000 2.308 42 D HA 0.360 4.998 4.640 -0.002 0.000 0.242 42 D C 0.335 176.559 176.300 -0.127 0.000 1.059 42 D CA -0.213 53.658 54.000 -0.214 0.000 0.830 42 D CB 1.681 42.288 40.800 -0.322 0.000 1.161 42 D HN 0.208 nan 8.370 nan 0.000 0.494 43 M N 3.441 122.974 119.600 -0.112 0.000 2.292 43 M HA 0.272 4.751 4.480 -0.002 0.000 0.342 43 M C 0.073 176.262 176.300 -0.186 0.000 1.538 43 M CA 0.014 55.242 55.300 -0.120 0.000 1.163 43 M CB -0.056 32.577 32.600 0.056 0.000 1.823 43 M HN 0.347 nan 8.290 nan 0.000 0.462 44 I N -0.069 120.257 120.570 -0.407 0.000 2.740 44 I HA 0.852 5.021 4.170 -0.002 0.000 0.303 44 I C -1.546 174.169 176.117 -0.670 0.000 1.044 44 I CA -0.763 60.344 61.300 -0.322 0.000 1.064 44 I CB 1.972 39.880 38.000 -0.154 0.000 1.249 44 I HN 0.453 nan 8.210 nan 0.000 0.433 45 F N 2.308 122.225 119.950 -0.054 0.000 2.643 45 F HA 0.644 5.169 4.527 -0.003 0.000 0.314 45 F C -2.635 173.077 175.800 -0.145 0.000 1.096 45 F CA -2.351 55.595 58.000 -0.091 0.000 0.953 45 F CB 1.646 40.601 39.000 -0.074 0.000 1.345 45 F HN 0.249 nan 8.300 nan 0.000 0.468 46 P HA 0.220 nan 4.420 nan 0.000 0.276 46 P C -0.005 177.204 177.300 -0.151 0.000 1.230 46 P CA -0.042 62.896 63.100 -0.270 0.000 0.776 46 P CB 1.166 32.381 31.700 -0.807 0.000 0.888 47 A N 3.568 126.327 122.820 -0.103 0.000 2.024 47 A HA -0.236 4.083 4.320 -0.002 0.000 0.220 47 A C 1.767 179.314 177.584 -0.062 0.000 1.164 47 A CA 1.666 53.671 52.037 -0.053 0.000 0.643 47 A CB -1.011 17.973 19.000 -0.026 0.000 0.806 47 A HN 0.612 nan 8.150 nan 0.000 0.451 48 E N -1.042 119.102 120.200 -0.094 0.000 2.208 48 E HA -0.097 4.252 4.350 -0.002 0.000 0.193 48 E C 1.912 178.489 176.600 -0.039 0.000 0.988 48 E CA 1.509 57.885 56.400 -0.040 0.000 0.828 48 E CB -0.077 29.639 29.700 0.027 0.000 0.763 48 E HN 0.854 nan 8.360 nan 0.000 0.478 49 T N -2.322 112.174 114.554 -0.097 0.000 2.959 49 T HA 0.166 4.515 4.350 -0.002 0.000 0.254 49 T C 0.827 175.490 174.700 -0.063 0.000 1.003 49 T CA -0.462 61.607 62.100 -0.052 0.000 0.950 49 T CB 0.014 68.862 68.868 -0.033 0.000 1.090 49 T HN -0.048 nan 8.240 nan 0.000 0.503 50 M N 4.685 124.233 119.600 -0.087 0.000 2.290 50 M HA 0.134 4.612 4.480 -0.002 0.000 0.356 50 M C 0.243 176.443 176.300 -0.168 0.000 1.448 50 M CA 0.314 55.514 55.300 -0.167 0.000 0.993 50 M CB 0.401 32.897 32.600 -0.173 0.000 1.934 50 M HN 0.474 nan 8.290 nan 0.000 0.461 51 T N 1.730 116.161 114.554 -0.205 0.000 2.882 51 T HA 0.258 4.607 4.350 -0.002 0.000 0.287 51 T C 1.170 175.779 174.700 -0.152 0.000 1.014 51 T CA -1.090 60.924 62.100 -0.143 0.000 1.049 51 T CB 1.321 70.118 68.868 -0.118 0.000 1.001 51 T HN 0.575 nan 8.240 nan 0.000 0.525 52 V N 1.464 121.318 119.914 -0.101 0.000 2.250 52 V HA -0.221 3.898 4.120 -0.002 0.000 0.250 52 V C 2.854 178.890 176.094 -0.096 0.000 1.060 52 V CA 2.579 64.827 62.300 -0.086 0.000 1.030 52 V CB -1.025 30.763 31.823 -0.059 0.000 0.643 52 V HN 1.123 nan 8.190 nan 0.000 0.445 53 E N -0.572 119.575 120.200 -0.089 0.000 2.114 53 E HA -0.344 4.005 4.350 -0.002 0.000 0.199 53 E C 2.243 178.769 176.600 -0.123 0.000 1.008 53 E CA 2.172 58.522 56.400 -0.083 0.000 0.810 53 E CB -0.116 29.544 29.700 -0.066 0.000 0.739 53 E HN 0.717 nan 8.360 nan 0.000 0.456 54 Q N -0.345 119.328 119.800 -0.212 0.000 2.016 54 Q HA -0.183 4.155 4.340 -0.002 0.000 0.200 54 Q C 2.199 178.013 176.000 -0.311 0.000 0.978 54 Q CA 1.765 57.348 55.803 -0.366 0.000 0.833 54 Q CB -0.184 28.110 28.738 -0.740 0.000 0.895 54 Q HN 0.294 nan 8.270 nan 0.000 0.427 55 M N 0.656 120.099 119.600 -0.261 0.000 2.144 55 M HA -0.173 4.306 4.480 -0.002 0.000 0.260 55 M C 1.862 178.121 176.300 -0.068 0.000 1.067 55 M CA 1.931 57.147 55.300 -0.141 0.000 1.095 55 M CB -0.357 32.179 32.600 -0.108 0.000 1.365 55 M HN 0.171 nan 8.290 nan 0.000 0.406 56 A N -0.250 122.529 122.820 -0.068 0.000 1.933 56 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 56 A C 2.213 179.798 177.584 0.002 0.000 1.175 56 A CA 1.755 53.773 52.037 -0.031 0.000 0.628 56 A CB -1.103 17.877 19.000 -0.033 0.000 0.814 56 A HN 0.676 nan 8.150 nan 0.000 0.444 57 L N -1.025 120.201 121.223 0.006 0.000 2.240 57 L HA -0.034 4.305 4.340 -0.002 0.000 0.211 57 L C 2.229 179.190 176.870 0.152 0.000 1.106 57 L CA 1.970 56.866 54.840 0.093 0.000 0.793 57 L CB -0.255 41.827 42.059 0.038 0.000 0.927 57 L HN 0.305 nan 8.230 nan 0.000 0.446 58 T N 0.076 114.685 114.554 0.092 0.000 2.904 58 T HA -0.025 4.323 4.350 -0.002 0.000 0.267 58 T C 1.863 176.605 174.700 0.070 0.000 1.059 58 T CA 1.578 63.745 62.100 0.113 0.000 1.137 58 T CB -0.167 68.773 68.868 0.120 0.000 0.879 58 T HN 0.294 nan 8.240 nan 0.000 0.467 59 I N 0.964 121.559 120.570 0.042 0.000 2.353 59 I HA -0.093 4.076 4.170 -0.002 0.000 0.248 59 I C 2.715 178.830 176.117 -0.003 0.000 1.119 59 I CA 0.947 62.262 61.300 0.024 0.000 1.417 59 I CB -0.185 37.824 38.000 0.014 0.000 1.078 59 I HN 0.079 nan 8.210 nan 0.000 0.421 60 R N 0.355 120.850 120.500 -0.009 0.000 2.075 60 R HA -0.089 4.250 4.340 -0.002 0.000 0.226 60 R C 1.991 178.152 176.300 -0.231 0.000 1.114 60 R CA 1.780 57.816 56.100 -0.105 0.000 0.972 60 R CB -0.330 29.918 30.300 -0.087 0.000 0.869 60 R HN 0.376 nan 8.270 nan 0.000 0.437 61 H N -1.300 117.783 119.070 0.022 0.000 2.705 61 H HA 0.345 4.900 4.556 -0.002 0.000 0.269 61 H C 0.450 175.714 175.328 -0.107 0.000 0.998 61 H CA 0.483 56.515 56.048 -0.027 0.000 1.193 61 H CB 0.750 30.514 29.762 0.004 0.000 1.485 61 H HN 0.323 nan 8.280 nan 0.000 0.521 62 G N 0.144 108.956 108.800 0.021 0.000 2.568 62 G HA2 0.138 4.097 3.960 -0.002 0.000 0.293 62 G HA3 0.138 4.097 3.960 -0.002 0.000 0.293 62 G C 1.162 176.044 174.900 -0.029 0.000 1.347 62 G CA 0.189 45.274 45.100 -0.026 0.000 1.039 62 G HN 0.217 nan 8.290 nan 0.000 0.523 63 S N -1.694 113.983 115.700 -0.037 0.000 2.440 63 S HA 0.138 4.606 4.470 -0.002 0.000 0.238 63 S C 2.047 176.640 174.600 -0.011 0.000 1.010 63 S CA 1.512 59.692 58.200 -0.034 0.000 0.972 63 S CB -0.419 62.753 63.200 -0.047 0.000 0.774 63 S HN 2.437 nan 8.310 nan 0.000 0.501 64 G N 0.962 109.770 108.800 0.014 0.000 2.268 64 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.240 64 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.240 64 G C 0.201 175.159 174.900 0.098 0.000 1.010 64 G CA 0.158 45.286 45.100 0.046 0.000 0.618 64 G HN 0.643 nan 8.290 nan 0.000 0.516 65 I N 2.597 123.197 120.570 0.050 0.000 2.268 65 I HA 0.298 4.466 4.170 -0.002 0.000 0.298 65 I C 0.419 176.626 176.117 0.150 0.000 1.185 65 I CA -0.421 60.898 61.300 0.032 0.000 1.548 65 I CB 0.642 38.538 38.000 -0.173 0.000 1.492 65 I HN -0.069 nan 8.210 nan 0.000 0.711 66 V N 4.560 124.652 119.914 0.298 0.000 2.432 66 V HA 0.177 4.296 4.120 -0.002 0.000 0.271 66 V C 0.331 176.619 176.094 0.323 0.000 1.046 66 V CA -0.405 62.036 62.300 0.234 0.000 0.945 66 V CB 0.816 32.733 31.823 0.156 0.000 0.992 66 V HN 0.685 nan 8.190 nan 0.000 0.471 67 C N 5.593 125.022 119.300 0.214 0.000 2.399 67 C HA 0.706 5.165 4.460 -0.002 0.000 0.348 67 C C -0.015 175.034 174.990 0.098 0.000 1.183 67 C CA -0.787 58.351 59.018 0.200 0.000 2.023 67 C CB 1.292 29.090 27.740 0.098 0.000 2.361 67 C HN 0.764 nan 8.230 nan 0.000 0.521 68 L N 2.241 123.510 121.223 0.076 0.000 2.294 68 L HA 0.498 4.837 4.340 -0.002 0.000 0.283 68 L C -0.465 176.414 176.870 0.014 0.000 1.015 68 L CA -0.001 54.861 54.840 0.037 0.000 0.831 68 L CB 0.222 42.298 42.059 0.028 0.000 1.217 68 L HN 0.847 nan 8.230 nan 0.000 0.420 69 C N 6.683 125.985 119.300 0.002 0.000 2.566 69 C HA 0.536 4.995 4.460 -0.002 0.000 0.393 69 C C 0.586 175.576 174.990 0.000 0.000 1.309 69 C CA -0.681 58.331 59.018 -0.010 0.000 1.801 69 C CB -1.600 26.132 27.740 -0.012 0.000 2.493 69 C HN 0.793 nan 8.230 nan 0.000 0.575 70 I N 1.189 121.759 120.570 0.001 0.000 3.108 70 I HA 0.760 4.929 4.170 -0.002 0.000 0.312 70 I C 0.203 176.325 176.117 0.009 0.000 1.095 70 I CA -0.407 60.899 61.300 0.009 0.000 1.000 70 I CB 2.025 40.033 38.000 0.013 0.000 1.229 70 I HN 0.541 nan 8.210 nan 0.000 0.454 71 T N -1.208 113.355 114.554 0.015 0.000 2.899 71 T HA 0.222 4.571 4.350 -0.002 0.000 0.284 71 T C 0.741 175.450 174.700 0.016 0.000 1.004 71 T CA -0.082 62.028 62.100 0.016 0.000 1.043 71 T CB 1.597 70.477 68.868 0.020 0.000 1.013 71 T HN 0.861 nan 8.240 nan 0.000 0.518 72 E N 0.521 120.730 120.200 0.015 0.000 2.265 72 E HA -0.156 4.193 4.350 -0.002 0.000 0.196 72 E C 1.092 177.702 176.600 0.017 0.000 0.996 72 E CA 1.515 57.925 56.400 0.016 0.000 0.832 72 E CB -0.485 29.224 29.700 0.016 0.000 0.756 72 E HN 0.742 nan 8.360 nan 0.000 0.491 73 D N -0.833 119.577 120.400 0.017 0.000 2.183 73 D HA -0.021 4.618 4.640 -0.002 0.000 0.205 73 D C 1.857 178.167 176.300 0.017 0.000 0.962 73 D CA 1.011 55.021 54.000 0.017 0.000 0.849 73 D CB -0.114 40.697 40.800 0.017 0.000 0.978 73 D HN 0.170 nan 8.370 nan 0.000 0.488 74 R N 0.698 121.208 120.500 0.018 0.000 2.115 74 R HA 0.065 4.404 4.340 -0.002 0.000 0.226 74 R C 2.063 178.373 176.300 0.017 0.000 1.100 74 R CA 0.805 56.916 56.100 0.017 0.000 0.980 74 R CB -0.010 30.301 30.300 0.018 0.000 0.875 74 R HN -0.038 nan 8.270 nan 0.000 0.445 75 R N 0.761 121.272 120.500 0.018 0.000 2.091 75 R HA -0.152 4.186 4.340 -0.002 0.000 0.238 75 R C 1.554 177.865 176.300 0.019 0.000 1.136 75 R CA 2.039 58.151 56.100 0.020 0.000 0.959 75 R CB -0.046 30.267 30.300 0.022 0.000 0.856 75 R HN 0.240 nan 8.270 nan 0.000 0.437 76 K N -0.027 120.383 120.400 0.017 0.000 2.062 76 K HA -0.167 4.151 4.320 -0.002 0.000 0.205 76 K C 2.229 178.837 176.600 0.014 0.000 1.051 76 K CA 1.341 57.637 56.287 0.016 0.000 0.941 76 K CB -0.125 32.384 32.500 0.015 0.000 0.719 76 K HN 0.272 nan 8.250 nan 0.000 0.440 77 Q N 1.082 120.890 119.800 0.014 0.000 2.061 77 Q HA -0.149 4.190 4.340 -0.002 0.000 0.204 77 Q C 1.905 177.913 176.000 0.012 0.000 0.984 77 Q CA 1.365 57.175 55.803 0.013 0.000 0.846 77 Q CB 0.023 28.769 28.738 0.013 0.000 0.902 77 Q HN 0.304 nan 8.270 nan 0.000 0.421 78 L N 0.254 121.484 121.223 0.013 0.000 2.478 78 L HA -0.036 4.302 4.340 -0.002 0.000 0.223 78 L C 0.290 177.167 176.870 0.012 0.000 1.140 78 L CA 0.364 55.211 54.840 0.011 0.000 0.842 78 L CB -0.109 41.957 42.059 0.011 0.000 0.953 78 L HN 0.367 nan 8.230 nan 0.000 0.452 79 D N 0.842 121.250 120.400 0.014 0.000 2.718 79 D HA -0.204 4.435 4.640 -0.002 0.000 0.242 79 D C -0.458 175.852 176.300 0.017 0.000 1.123 79 D CA 0.481 54.489 54.000 0.014 0.000 0.690 79 D CB -1.144 39.663 40.800 0.012 0.000 1.059 79 D HN 0.151 nan 8.370 nan 0.000 0.429 80 L N 0.919 122.155 121.223 0.021 0.000 2.259 80 L HA 0.458 4.797 4.340 -0.002 0.000 0.288 80 L C -1.744 175.145 176.870 0.032 0.000 1.051 80 L CA -1.793 53.063 54.840 0.027 0.000 0.824 80 L CB 1.039 43.117 42.059 0.031 0.000 1.206 80 L HN -0.019 nan 8.230 nan 0.000 0.429 81 P HA 0.076 nan 4.420 nan 0.000 0.271 81 P C -0.039 177.289 177.300 0.046 0.000 1.218 81 P CA -0.468 62.652 63.100 0.033 0.000 0.780 81 P CB 0.426 32.142 31.700 0.028 0.000 0.901 82 M N 2.378 122.006 119.600 0.048 0.000 2.247 82 M HA -0.025 4.454 4.480 -0.002 0.000 0.318 82 M C 1.676 178.017 176.300 0.068 0.000 1.054 82 M CA 0.763 56.102 55.300 0.064 0.000 1.117 82 M CB -0.471 32.162 32.600 0.055 0.000 1.515 82 M HN 0.567 nan 8.290 nan 0.000 0.442 83 M N 2.589 122.247 119.600 0.095 0.000 2.064 83 M HA -0.047 4.431 4.480 -0.002 0.000 0.260 83 M C 0.348 176.679 176.300 0.051 0.000 1.073 83 M CA 1.345 56.693 55.300 0.079 0.000 1.124 83 M CB 0.374 33.036 32.600 0.104 0.000 1.326 83 M HN 0.534 nan 8.290 nan 0.000 0.410 84 V N -1.482 118.466 119.914 0.057 0.000 2.715 84 V HA 0.384 4.502 4.120 -0.002 0.000 0.310 84 V C 0.278 176.395 176.094 0.037 0.000 1.054 84 V CA -0.879 61.444 62.300 0.038 0.000 0.928 84 V CB 1.636 33.477 31.823 0.030 0.000 1.007 84 V HN 0.340 nan 8.190 nan 0.000 0.437 85 E N 2.481 122.697 120.200 0.027 0.000 2.170 85 E HA -0.029 4.320 4.350 -0.002 0.000 0.191 85 E C 0.694 177.306 176.600 0.022 0.000 0.981 85 E CA 0.953 57.367 56.400 0.024 0.000 0.830 85 E CB -0.157 29.553 29.700 0.018 0.000 0.775 85 E HN 0.807 nan 8.360 nan 0.000 0.470 86 N N 2.377 121.088 118.700 0.019 0.000 2.920 86 N HA -0.040 4.699 4.740 -0.002 0.000 0.310 86 N C -0.380 175.141 175.510 0.020 0.000 1.384 86 N CA -0.201 52.858 53.050 0.015 0.000 1.083 86 N CB -0.497 37.995 38.487 0.009 0.000 1.389 86 N HN -0.104 nan 8.380 nan 0.000 0.521 87 N N 0.748 119.466 118.700 0.030 0.000 2.292 87 N HA -0.119 4.620 4.740 -0.002 0.000 0.284 87 N C 0.297 175.824 175.510 0.028 0.000 1.387 87 N CA 0.620 53.694 53.050 0.041 0.000 0.961 87 N CB 0.304 38.825 38.487 0.057 0.000 1.356 87 N HN 0.391 nan 8.380 nan 0.000 0.491 88 T N -1.094 113.472 114.554 0.021 0.000 3.144 88 T HA 0.037 4.386 4.350 -0.002 0.000 0.249 88 T C 0.909 175.611 174.700 0.004 0.000 1.089 88 T CA -0.453 61.651 62.100 0.006 0.000 0.989 88 T CB -0.256 68.612 68.868 -0.000 0.000 0.992 88 T HN 0.396 nan 8.240 nan 0.000 0.540 89 S N 0.782 116.498 115.700 0.027 0.000 2.564 89 S HA 0.584 5.053 4.470 -0.002 0.000 0.278 89 S C 1.778 176.374 174.600 -0.006 0.000 1.333 89 S CA -0.298 57.925 58.200 0.038 0.000 1.048 89 S CB 1.169 64.433 63.200 0.107 0.000 0.900 89 S HN 0.397 nan 8.310 nan 0.000 0.505 90 A N 2.376 125.155 122.820 -0.069 0.000 1.986 90 A HA -0.071 4.247 4.320 -0.002 0.000 0.220 90 A C 1.167 178.488 177.584 -0.439 0.000 1.171 90 A CA 1.385 53.245 52.037 -0.294 0.000 0.640 90 A CB -0.911 17.825 19.000 -0.440 0.000 0.811 90 A HN 0.958 nan 8.150 nan 0.000 0.451 91 Y N -1.227 119.093 120.300 0.033 0.000 2.612 91 Y HA 0.399 4.947 4.550 -0.003 0.000 0.250 91 Y C 1.645 177.562 175.900 0.028 0.000 1.175 91 Y CA -0.383 57.735 58.100 0.029 0.000 1.205 91 Y CB -0.109 38.372 38.460 0.036 0.000 1.201 91 Y HN 0.353 nan 8.280 nan 0.000 0.532 92 G N 1.190 110.060 108.800 0.116 0.000 2.380 92 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.298 92 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.298 92 G C 0.364 175.329 174.900 0.107 0.000 0.989 92 G CA 0.830 45.985 45.100 0.092 0.000 0.836 92 G HN 0.291 nan 8.290 nan 0.000 0.511 93 T N 0.276 114.920 114.554 0.150 0.000 2.908 93 T HA 0.386 4.735 4.350 -0.002 0.000 0.301 93 T C 1.403 176.132 174.700 0.048 0.000 1.019 93 T CA 0.700 62.846 62.100 0.077 0.000 1.152 93 T CB 1.265 70.189 68.868 0.094 0.000 0.966 93 T HN 0.895 nan 8.240 nan 0.000 0.540 94 G N 3.089 111.850 108.800 -0.064 0.000 3.541 94 G HA2 0.353 4.312 3.960 -0.002 0.000 0.253 94 G HA3 0.353 4.312 3.960 -0.002 0.000 0.253 94 G C -0.118 174.762 174.900 -0.034 0.000 1.017 94 G CA -0.524 44.564 45.100 -0.021 0.000 1.832 94 G HN 0.602 nan 8.290 nan 0.000 0.649 95 F N 1.883 121.861 119.950 0.046 0.000 2.538 95 F HA 0.271 4.798 4.527 0.001 0.000 0.371 95 F C 1.625 177.457 175.800 0.054 0.000 1.087 95 F CA 0.081 58.115 58.000 0.057 0.000 1.250 95 F CB 1.058 40.088 39.000 0.051 0.000 1.110 95 F HN 0.228 nan 8.300 nan 0.000 0.570 96 T N 0.312 115.015 114.554 0.249 0.000 2.893 96 T HA 0.588 4.937 4.350 -0.002 0.000 0.279 96 T C -0.056 174.751 174.700 0.178 0.000 0.991 96 T CA -1.002 61.198 62.100 0.165 0.000 0.950 96 T CB 0.868 69.797 68.868 0.102 0.000 1.223 96 T HN 0.224 nan 8.240 nan 0.000 0.585 97 V N 2.488 122.466 119.914 0.108 0.000 2.763 97 V HA 0.270 4.389 4.120 -0.002 0.000 0.306 97 V C 1.501 177.644 176.094 0.081 0.000 1.059 97 V CA 0.197 62.544 62.300 0.080 0.000 1.138 97 V CB 0.579 32.428 31.823 0.043 0.000 0.940 97 V HN 1.236 nan 8.190 nan 0.000 0.489 98 T N 3.986 118.575 114.554 0.058 0.000 2.849 98 T HA 0.678 5.027 4.350 -0.002 0.000 0.284 98 T C -0.374 174.281 174.700 -0.076 0.000 1.004 98 T CA -0.480 61.611 62.100 -0.016 0.000 1.021 98 T CB 1.072 69.890 68.868 -0.082 0.000 1.013 98 T HN 0.712 nan 8.240 nan 0.000 0.527 99 I N -2.241 118.247 120.570 -0.136 0.000 2.969 99 I HA 0.912 5.080 4.170 -0.002 0.000 0.307 99 I C -1.274 174.793 176.117 -0.083 0.000 1.149 99 I CA -1.332 59.918 61.300 -0.085 0.000 1.008 99 I CB 2.529 40.499 38.000 -0.050 0.000 1.232 99 I HN 0.601 nan 8.210 nan 0.000 0.435 100 E N 2.717 122.893 120.200 -0.040 0.000 2.278 100 E HA 0.654 5.002 4.350 -0.002 0.000 0.272 100 E C -0.744 175.848 176.600 -0.014 0.000 0.890 100 E CA -0.602 55.788 56.400 -0.017 0.000 0.770 100 E CB 2.217 31.925 29.700 0.013 0.000 1.212 100 E HN 0.928 nan 8.360 nan 0.000 0.415 101 A N 3.084 125.895 122.820 -0.015 0.000 2.580 101 A HA 0.248 4.567 4.320 -0.002 0.000 0.244 101 A C 1.228 178.807 177.584 -0.008 0.000 1.045 101 A CA 0.962 52.991 52.037 -0.012 0.000 0.761 101 A CB 0.005 18.996 19.000 -0.015 0.000 0.962 101 A HN 0.801 nan 8.150 nan 0.000 0.512 102 A N 2.457 125.273 122.820 -0.006 0.000 2.172 102 A HA 0.240 4.559 4.320 -0.002 0.000 0.216 102 A C 0.739 178.320 177.584 -0.004 0.000 1.154 102 A CA 1.404 53.439 52.037 -0.004 0.000 0.701 102 A CB -0.475 18.523 19.000 -0.003 0.000 0.789 102 A HN 1.153 nan 8.150 nan 0.000 0.465 103 E N -4.729 115.468 120.200 -0.006 0.000 2.470 103 E HA 0.413 4.762 4.350 -0.002 0.000 0.287 103 E C -0.043 176.552 176.600 -0.009 0.000 1.126 103 E CA -0.409 55.987 56.400 -0.007 0.000 0.902 103 E CB 0.061 29.758 29.700 -0.005 0.000 1.196 103 E HN 1.104 nan 8.360 nan 0.000 0.430 104 G N 0.125 108.918 108.800 -0.011 0.000 2.175 104 G HA2 -0.084 3.874 3.960 -0.002 0.000 0.182 104 G HA3 -0.084 3.874 3.960 -0.002 0.000 0.182 104 G C 0.061 174.951 174.900 -0.018 0.000 1.003 104 G CA 0.151 45.243 45.100 -0.013 0.000 0.666 104 G HN 1.409 nan 8.290 nan 0.000 0.506 105 V N -3.121 116.782 119.914 -0.019 0.000 3.084 105 V HA 0.983 5.101 4.120 -0.002 0.000 0.311 105 V C 0.602 176.681 176.094 -0.025 0.000 1.311 105 V CA 0.972 63.257 62.300 -0.025 0.000 1.062 105 V CB 1.248 33.054 31.823 -0.027 0.000 1.113 105 V HN 1.137 nan 8.190 nan 0.000 0.468 106 T N -2.765 111.768 114.554 -0.035 0.000 3.212 106 T HA 0.146 4.495 4.350 -0.002 0.000 0.157 106 T C 1.488 176.163 174.700 -0.042 0.000 0.908 106 T CA 1.125 63.205 62.100 -0.033 0.000 0.954 106 T CB -0.286 68.560 68.868 -0.036 0.000 1.709 106 T HN 1.387 nan 8.240 nan 0.000 0.335 107 T N -0.809 113.704 114.554 -0.069 0.000 3.113 107 T HA 0.394 4.743 4.350 -0.002 0.000 0.256 107 T C 1.907 176.491 174.700 -0.194 0.000 1.131 107 T CA 1.002 63.040 62.100 -0.104 0.000 1.074 107 T CB -0.747 68.049 68.868 -0.119 0.000 0.944 107 T HN 1.716 nan 8.240 nan 0.000 0.516 108 G N 0.214 108.927 108.800 -0.146 0.000 2.155 108 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.257 108 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.257 108 G C 0.707 175.468 174.900 -0.232 0.000 0.983 108 G CA 0.353 45.371 45.100 -0.138 0.000 0.676 108 G HN 0.703 nan 8.290 nan 0.000 0.528 109 V N 0.676 120.416 119.914 -0.291 0.000 3.635 109 V HA 0.332 4.451 4.120 -0.002 0.000 0.266 109 V C 1.859 177.883 176.094 -0.118 0.000 1.316 109 V CA 1.541 63.684 62.300 -0.262 0.000 1.060 109 V CB 0.243 31.832 31.823 -0.390 0.000 0.820 109 V HN 1.039 nan 8.190 nan 0.000 0.447 110 S N 0.423 116.064 115.700 -0.098 0.000 2.596 110 S HA 0.451 4.920 4.470 -0.002 0.000 0.260 110 S C 1.529 176.099 174.600 -0.050 0.000 1.336 110 S CA 0.262 58.425 58.200 -0.062 0.000 0.993 110 S CB 1.310 64.477 63.200 -0.055 0.000 0.923 110 S HN 0.591 nan 8.310 nan 0.000 0.567 111 A N 1.986 124.782 122.820 -0.040 0.000 1.841 111 A HA 0.114 4.432 4.320 -0.002 0.000 0.216 111 A C 2.543 180.101 177.584 -0.044 0.000 1.199 111 A CA 2.225 54.238 52.037 -0.039 0.000 0.621 111 A CB -1.917 17.058 19.000 -0.041 0.000 0.835 111 A HN 1.539 nan 8.150 nan 0.000 0.445 112 A N -0.142 122.652 122.820 -0.043 0.000 1.915 112 A HA -0.334 3.984 4.320 -0.002 0.000 0.220 112 A C 1.789 179.348 177.584 -0.040 0.000 1.198 112 A CA 2.550 54.562 52.037 -0.041 0.000 0.647 112 A CB -1.065 17.913 19.000 -0.037 0.000 0.825 112 A HN 0.507 nan 8.150 nan 0.000 0.456 113 D N -1.000 119.374 120.400 -0.044 0.000 2.149 113 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 113 D C 2.265 178.540 176.300 -0.041 0.000 0.990 113 D CA 1.285 55.258 54.000 -0.045 0.000 0.839 113 D CB -0.228 40.536 40.800 -0.060 0.000 0.948 113 D HN 0.536 nan 8.370 nan 0.000 0.460 114 R N -0.093 120.382 120.500 -0.041 0.000 2.115 114 R HA -0.001 4.338 4.340 -0.002 0.000 0.226 114 R C 2.289 178.570 176.300 -0.032 0.000 1.100 114 R CA 0.472 56.551 56.100 -0.034 0.000 0.980 114 R CB -0.255 30.032 30.300 -0.022 0.000 0.875 114 R HN 0.122 nan 8.270 nan 0.000 0.445 115 V N 1.012 120.904 119.914 -0.037 0.000 2.307 115 V HA -0.230 3.889 4.120 -0.002 0.000 0.245 115 V C 2.172 178.247 176.094 -0.031 0.000 1.045 115 V CA 2.252 64.528 62.300 -0.040 0.000 1.024 115 V CB -0.683 31.110 31.823 -0.051 0.000 0.651 115 V HN 0.379 nan 8.190 nan 0.000 0.449 116 T N -0.335 114.201 114.554 -0.029 0.000 2.685 116 T HA -0.258 4.091 4.350 -0.002 0.000 0.268 116 T C 1.871 176.558 174.700 -0.021 0.000 1.034 116 T CA 2.255 64.341 62.100 -0.023 0.000 1.149 116 T CB -0.495 68.359 68.868 -0.023 0.000 0.860 116 T HN 0.551 nan 8.240 nan 0.000 0.449 117 T N 1.352 115.891 114.554 -0.024 0.000 2.857 117 T HA 0.008 4.356 4.350 -0.002 0.000 0.266 117 T C 2.202 176.889 174.700 -0.021 0.000 1.048 117 T CA 0.548 62.633 62.100 -0.024 0.000 1.139 117 T CB -0.383 68.465 68.868 -0.033 0.000 0.874 117 T HN 0.155 nan 8.240 nan 0.000 0.455 118 V N 1.885 121.787 119.914 -0.020 0.000 2.307 118 V HA -0.141 3.978 4.120 -0.002 0.000 0.245 118 V C 2.715 178.802 176.094 -0.010 0.000 1.045 118 V CA 1.475 63.767 62.300 -0.014 0.000 1.024 118 V CB -0.428 31.387 31.823 -0.014 0.000 0.651 118 V HN 0.366 nan 8.190 nan 0.000 0.449 119 R N 0.295 120.788 120.500 -0.012 0.000 2.096 119 R HA -0.088 4.251 4.340 -0.002 0.000 0.235 119 R C 2.372 178.671 176.300 -0.003 0.000 1.127 119 R CA 1.481 57.577 56.100 -0.007 0.000 0.968 119 R CB -0.948 29.347 30.300 -0.008 0.000 0.861 119 R HN 0.535 nan 8.270 nan 0.000 0.440 120 A N 1.504 124.320 122.820 -0.006 0.000 1.902 120 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 120 A C 2.411 179.994 177.584 -0.001 0.000 1.181 120 A CA 1.803 53.838 52.037 -0.004 0.000 0.623 120 A CB -0.482 18.514 19.000 -0.008 0.000 0.818 120 A HN 0.363 nan 8.150 nan 0.000 0.443 121 A N 0.190 123.009 122.820 -0.003 0.000 1.968 121 A HA 0.046 4.364 4.320 -0.002 0.000 0.217 121 A C 2.019 179.606 177.584 0.006 0.000 1.169 121 A CA 1.338 53.376 52.037 0.001 0.000 0.638 121 A CB -0.593 18.406 19.000 -0.001 0.000 0.812 121 A HN 1.019 nan 8.150 nan 0.000 0.446 122 I N -3.831 116.743 120.570 0.007 0.000 3.860 122 I HA 0.231 4.399 4.170 -0.002 0.000 0.319 122 I C 0.655 176.783 176.117 0.018 0.000 1.279 122 I CA -0.203 61.105 61.300 0.014 0.000 1.220 122 I CB -0.088 37.920 38.000 0.013 0.000 1.027 122 I HN -0.033 nan 8.210 nan 0.000 0.428 123 K N 2.825 123.233 120.400 0.014 0.000 2.485 123 K HA -0.107 4.212 4.320 -0.002 0.000 0.277 123 K C -0.228 176.383 176.600 0.018 0.000 0.990 123 K CA 0.193 56.489 56.287 0.015 0.000 0.994 123 K CB 0.368 32.874 32.500 0.010 0.000 0.906 123 K HN 0.239 nan 8.250 nan 0.000 0.488 124 D N 1.692 122.104 120.400 0.020 0.000 2.493 124 D HA 0.069 4.708 4.640 -0.002 0.000 0.240 124 D C 0.805 177.114 176.300 0.015 0.000 1.142 124 D CA 1.810 55.822 54.000 0.019 0.000 0.872 124 D CB 0.245 41.057 40.800 0.020 0.000 1.173 124 D HN 0.683 nan 8.370 nan 0.000 0.467 125 G N 2.701 111.509 108.800 0.014 0.000 2.155 125 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.257 125 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.257 125 G C 0.491 175.397 174.900 0.010 0.000 0.983 125 G CA 0.261 45.367 45.100 0.011 0.000 0.676 125 G HN 0.980 nan 8.290 nan 0.000 0.528 126 A N 0.351 123.178 122.820 0.011 0.000 2.561 126 A HA 0.448 4.767 4.320 -0.002 0.000 0.251 126 A C 0.942 178.531 177.584 0.008 0.000 1.062 126 A CA 1.290 53.332 52.037 0.009 0.000 0.761 126 A CB 0.122 19.128 19.000 0.009 0.000 0.986 126 A HN 1.172 nan 8.150 nan 0.000 0.510 127 K N 2.856 123.260 120.400 0.007 0.000 2.166 127 K HA 0.563 4.882 4.320 -0.002 0.000 0.245 127 K C -2.666 173.937 176.600 0.005 0.000 0.967 127 K CA -1.919 54.371 56.287 0.006 0.000 0.863 127 K CB 1.325 33.828 32.500 0.006 0.000 1.107 127 K HN 0.198 nan 8.250 nan 0.000 0.436 128 P HA -0.175 nan 4.420 nan 0.000 0.216 128 P C 1.028 178.330 177.300 0.003 0.000 1.150 128 P CA 1.483 64.586 63.100 0.005 0.000 0.837 128 P CB 0.025 31.728 31.700 0.006 0.000 0.786 129 S N -0.545 115.157 115.700 0.003 0.000 2.440 129 S HA -0.180 4.289 4.470 -0.002 0.000 0.238 129 S C 1.402 176.002 174.600 0.001 0.000 1.010 129 S CA 1.348 59.549 58.200 0.002 0.000 0.972 129 S CB -1.217 61.984 63.200 0.002 0.000 0.774 129 S HN 0.182 nan 8.310 nan 0.000 0.501 130 D N 1.390 121.791 120.400 0.001 0.000 2.351 130 D HA 0.101 4.740 4.640 -0.002 0.000 0.216 130 D C 0.238 176.537 176.300 -0.003 0.000 0.968 130 D CA 0.647 54.646 54.000 -0.000 0.000 0.899 130 D CB -0.114 40.686 40.800 0.001 0.000 0.907 130 D HN 0.432 nan 8.370 nan 0.000 0.514 131 L N 0.586 121.807 121.223 -0.003 0.000 2.362 131 L HA 0.344 4.683 4.340 -0.002 0.000 0.275 131 L C 0.156 177.022 176.870 -0.006 0.000 0.998 131 L CA -0.729 54.108 54.840 -0.006 0.000 0.820 131 L CB 2.172 44.227 42.059 -0.007 0.000 1.270 131 L HN -0.296 nan 8.230 nan 0.000 0.415 132 N N 1.784 120.480 118.700 -0.007 0.000 2.463 132 N HA 0.683 5.422 4.740 -0.002 0.000 0.270 132 N C -0.982 174.520 175.510 -0.013 0.000 1.205 132 N CA -0.904 52.142 53.050 -0.007 0.000 0.974 132 N CB 1.066 39.551 38.487 -0.002 0.000 1.197 132 N HN 0.439 nan 8.380 nan 0.000 0.504 133 R N 0.526 121.018 120.500 -0.013 0.000 2.584 133 R HA 0.416 4.754 4.340 -0.002 0.000 0.276 133 R C -2.434 173.854 176.300 -0.021 0.000 1.046 133 R CA -1.042 55.045 56.100 -0.021 0.000 0.906 133 R CB 0.817 31.110 30.300 -0.012 0.000 1.215 133 R HN 0.459 nan 8.270 nan 0.000 0.449 134 P HA 0.708 nan 4.420 nan 0.000 0.297 134 P C -0.444 176.798 177.300 -0.096 0.000 1.303 134 P CA -0.686 62.375 63.100 -0.065 0.000 0.753 134 P CB 0.731 32.384 31.700 -0.078 0.000 1.281 135 G N -2.196 106.496 108.800 -0.181 0.000 2.634 135 G HA2 0.352 4.310 3.960 -0.002 0.000 0.309 135 G HA3 0.352 4.310 3.960 -0.002 0.000 0.309 135 G C -1.171 173.451 174.900 -0.462 0.000 1.299 135 G CA -0.374 44.606 45.100 -0.200 0.000 0.798 135 G HN 0.526 nan 8.290 nan 0.000 0.490 136 H N -1.773 117.109 119.070 -0.313 0.000 2.674 136 H HA 0.512 5.067 4.556 -0.002 0.000 0.274 136 H C 0.097 174.989 175.328 -0.727 0.000 1.121 136 H CA -0.145 55.635 56.048 -0.447 0.000 1.132 136 H CB 1.123 30.792 29.762 -0.154 0.000 1.606 136 H HN 0.227 nan 8.280 nan 0.000 0.558 137 V N 1.291 120.852 119.914 -0.587 0.000 2.513 137 V HA 0.261 4.379 4.120 -0.002 0.000 0.299 137 V C -0.792 174.936 176.094 -0.609 0.000 1.035 137 V CA -0.740 61.263 62.300 -0.496 0.000 0.889 137 V CB 1.287 33.008 31.823 -0.170 0.000 0.988 137 V HN 0.147 nan 8.190 nan 0.000 0.440 138 F N 5.343 125.355 119.950 0.103 0.000 2.325 138 F HA 0.496 5.020 4.527 -0.004 0.000 0.369 138 F C -2.377 173.482 175.800 0.099 0.000 1.095 138 F CA -2.800 55.298 58.000 0.163 0.000 1.082 138 F CB 1.118 40.305 39.000 0.311 0.000 1.289 138 F HN 0.284 nan 8.300 nan 0.000 0.462 139 P HA 0.264 nan 4.420 nan 0.000 0.276 139 P C -0.738 176.589 177.300 0.044 0.000 1.230 139 P CA -0.147 63.007 63.100 0.091 0.000 0.776 139 P CB 1.001 32.740 31.700 0.065 0.000 0.888 140 L N 3.144 124.343 121.223 -0.039 0.000 2.325 140 L HA 0.476 4.814 4.340 -0.002 0.000 0.281 140 L C 0.716 177.553 176.870 -0.054 0.000 1.004 140 L CA -0.871 53.894 54.840 -0.124 0.000 0.823 140 L CB 1.683 43.615 42.059 -0.212 0.000 1.236 140 L HN 0.243 nan 8.230 nan 0.000 0.415 141 R N 3.165 123.645 120.500 -0.033 0.000 2.248 141 R HA 0.414 4.753 4.340 -0.002 0.000 0.337 141 R C -0.358 175.934 176.300 -0.014 0.000 1.085 141 R CA -0.219 55.875 56.100 -0.009 0.000 0.934 141 R CB 1.112 31.418 30.300 0.011 0.000 1.034 141 R HN 0.731 nan 8.270 nan 0.000 0.465 142 A N 4.506 127.320 122.820 -0.010 0.000 2.492 142 A HA 0.027 4.346 4.320 -0.002 0.000 0.254 142 A C 0.247 177.832 177.584 0.002 0.000 1.091 142 A CA -0.164 51.869 52.037 -0.007 0.000 0.768 142 A CB 0.238 19.236 19.000 -0.003 0.000 1.028 142 A HN 0.765 nan 8.150 nan 0.000 0.498 143 Q N 1.760 121.561 119.800 0.002 0.000 2.311 143 Q HA 0.439 4.777 4.340 -0.002 0.000 0.272 143 Q C 0.389 176.395 176.000 0.010 0.000 1.012 143 Q CA 0.473 56.281 55.803 0.008 0.000 0.891 143 Q CB 0.679 29.422 28.738 0.009 0.000 1.201 143 Q HN 0.966 nan 8.270 nan 0.000 0.391 144 A N 3.154 125.982 122.820 0.012 0.000 2.540 144 A HA 0.421 4.740 4.320 -0.002 0.000 0.239 144 A C 1.155 178.748 177.584 0.015 0.000 1.061 144 A CA 0.599 52.644 52.037 0.014 0.000 0.758 144 A CB -0.518 18.490 19.000 0.015 0.000 0.991 144 A HN 1.331 nan 8.150 nan 0.000 0.502 145 G N 1.209 110.019 108.800 0.017 0.000 2.175 145 G HA2 0.134 4.093 3.960 -0.002 0.000 0.244 145 G HA3 0.134 4.093 3.960 -0.002 0.000 0.244 145 G C 1.788 176.699 174.900 0.018 0.000 0.982 145 G CA 0.736 45.847 45.100 0.019 0.000 0.641 145 G HN 2.853 nan 8.290 nan 0.000 0.527 146 G N -0.682 108.127 108.800 0.015 0.000 2.652 146 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.318 146 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.318 146 G C 1.769 176.672 174.900 0.005 0.000 1.295 146 G CA 2.851 47.957 45.100 0.010 0.000 0.999 146 G HN 1.912 nan 8.290 nan 0.000 0.548 147 V N -0.911 119.005 119.914 0.003 0.000 2.970 147 V HA 0.217 4.335 4.120 -0.002 0.000 0.260 147 V C 2.736 178.830 176.094 0.000 0.000 1.100 147 V CA 2.378 64.674 62.300 -0.008 0.000 1.122 147 V CB -0.498 31.314 31.823 -0.018 0.000 0.721 147 V HN 0.569 nan 8.190 nan 0.000 0.483 148 L N 0.214 121.444 121.223 0.012 0.000 2.179 148 L HA -0.032 4.306 4.340 -0.002 0.000 0.208 148 L C 2.648 179.524 176.870 0.010 0.000 1.096 148 L CA 1.663 56.511 54.840 0.014 0.000 0.779 148 L CB -0.702 41.371 42.059 0.023 0.000 0.922 148 L HN 0.344 nan 8.230 nan 0.000 0.443 149 T N -1.235 113.325 114.554 0.010 0.000 2.684 149 T HA -0.076 4.273 4.350 -0.002 0.000 0.253 149 T C 0.991 175.695 174.700 0.007 0.000 1.057 149 T CA 0.655 62.761 62.100 0.009 0.000 1.162 149 T CB 0.020 68.894 68.868 0.010 0.000 0.868 149 T HN 0.094 nan 8.240 nan 0.000 0.409 150 R N 0.883 121.386 120.500 0.004 0.000 2.437 150 R HA 0.507 4.846 4.340 -0.002 0.000 0.310 150 R C -0.249 176.044 176.300 -0.011 0.000 0.955 150 R CA -0.410 55.692 56.100 0.003 0.000 0.851 150 R CB 1.272 31.577 30.300 0.007 0.000 1.161 150 R HN 0.391 nan 8.270 nan 0.000 0.446 151 G N 2.501 111.291 108.800 -0.016 0.000 3.860 151 G HA2 0.372 4.330 3.960 -0.002 0.000 0.269 151 G HA3 0.372 4.330 3.960 -0.002 0.000 0.269 151 G C -0.237 174.613 174.900 -0.083 0.000 1.112 151 G CA -0.250 44.824 45.100 -0.045 0.000 1.674 151 G HN 0.679 nan 8.290 nan 0.000 0.628 152 G N -0.742 108.006 108.800 -0.087 0.000 2.600 152 G HA2 0.442 4.400 3.960 -0.002 0.000 0.303 152 G HA3 0.442 4.400 3.960 -0.002 0.000 0.303 152 G C 0.316 175.120 174.900 -0.159 0.000 1.253 152 G CA -0.629 44.392 45.100 -0.132 0.000 0.974 152 G HN 0.345 nan 8.290 nan 0.000 0.483 153 H N -0.475 118.548 119.070 -0.077 0.000 2.319 153 H HA -0.116 4.439 4.556 -0.002 0.000 0.297 153 H C 2.837 178.122 175.328 -0.072 0.000 1.097 153 H CA 2.526 58.526 56.048 -0.079 0.000 1.285 153 H CB -0.098 29.607 29.762 -0.096 0.000 1.368 153 H HN 0.469 nan 8.280 nan 0.000 0.495 154 T N 0.650 115.228 114.554 0.040 0.000 2.597 154 T HA -0.233 4.115 4.350 -0.002 0.000 0.267 154 T C 1.844 176.538 174.700 -0.011 0.000 1.053 154 T CA 2.009 64.103 62.100 -0.011 0.000 1.165 154 T CB -0.289 68.552 68.868 -0.045 0.000 0.863 154 T HN 0.394 nan 8.240 nan 0.000 0.427 155 E N 1.064 121.253 120.200 -0.018 0.000 2.051 155 E HA 0.052 4.401 4.350 -0.002 0.000 0.192 155 E C 2.468 179.058 176.600 -0.017 0.000 0.991 155 E CA 1.099 57.490 56.400 -0.016 0.000 0.799 155 E CB -0.699 28.990 29.700 -0.018 0.000 0.748 155 E HN 0.482 nan 8.360 nan 0.000 0.449 156 A N 0.446 123.245 122.820 -0.034 0.000 1.927 156 A HA -0.296 4.023 4.320 -0.002 0.000 0.220 156 A C 2.357 179.927 177.584 -0.024 0.000 1.185 156 A CA 2.423 54.436 52.037 -0.039 0.000 0.639 156 A CB -1.275 17.685 19.000 -0.067 0.000 0.820 156 A HN 0.322 nan 8.150 nan 0.000 0.451 157 T N 0.500 115.047 114.554 -0.012 0.000 2.622 157 T HA -0.136 4.213 4.350 -0.002 0.000 0.266 157 T C 1.814 176.511 174.700 -0.005 0.000 1.047 157 T CA 1.571 63.663 62.100 -0.012 0.000 1.159 157 T CB -0.338 68.525 68.868 -0.008 0.000 0.863 157 T HN 0.336 nan 8.240 nan 0.000 0.422 158 I N 2.053 122.624 120.570 0.002 0.000 2.179 158 I HA -0.130 4.038 4.170 -0.002 0.000 0.242 158 I C 2.178 178.308 176.117 0.022 0.000 1.088 158 I CA 1.318 62.627 61.300 0.014 0.000 1.357 158 I CB -1.385 36.623 38.000 0.014 0.000 1.051 158 I HN 0.181 nan 8.210 nan 0.000 0.409 159 D N 0.884 121.292 120.400 0.014 0.000 2.158 159 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 159 D C 2.408 178.716 176.300 0.013 0.000 0.995 159 D CA 1.097 55.108 54.000 0.019 0.000 0.846 159 D CB -0.244 40.564 40.800 0.014 0.000 0.941 159 D HN 0.267 nan 8.370 nan 0.000 0.456 160 L N -0.055 121.167 121.223 -0.002 0.000 2.044 160 L HA -0.125 4.213 4.340 -0.002 0.000 0.205 160 L C 2.388 179.286 176.870 0.047 0.000 1.075 160 L CA 0.747 55.582 54.840 -0.008 0.000 0.747 160 L CB -0.156 41.885 42.059 -0.030 0.000 0.903 160 L HN 0.002 nan 8.230 nan 0.000 0.435 161 M N -1.124 118.515 119.600 0.066 0.000 2.159 161 M HA -0.165 4.313 4.480 -0.002 0.000 0.263 161 M C 2.311 178.710 176.300 0.165 0.000 1.063 161 M CA 1.785 57.175 55.300 0.149 0.000 1.110 161 M CB -1.665 30.995 32.600 0.099 0.000 1.374 161 M HN 0.217 nan 8.290 nan 0.000 0.411 162 T N 1.663 116.273 114.554 0.094 0.000 2.701 162 T HA -0.038 4.311 4.350 -0.002 0.000 0.263 162 T C 2.096 176.832 174.700 0.059 0.000 1.040 162 T CA 1.082 63.227 62.100 0.075 0.000 1.147 162 T CB -0.350 68.552 68.868 0.057 0.000 0.865 162 T HN 0.309 nan 8.240 nan 0.000 0.426 163 L N 1.021 122.274 121.223 0.050 0.000 2.012 163 L HA -0.105 4.234 4.340 -0.002 0.000 0.210 163 L C 3.023 179.904 176.870 0.019 0.000 1.073 163 L CA 1.419 56.281 54.840 0.036 0.000 0.748 163 L CB -0.831 41.230 42.059 0.003 0.000 0.891 163 L HN 0.242 nan 8.230 nan 0.000 0.431 164 A N -0.407 122.439 122.820 0.043 0.000 2.172 164 A HA 0.101 4.420 4.320 -0.002 0.000 0.216 164 A C 1.847 179.378 177.584 -0.088 0.000 1.154 164 A CA 1.223 53.283 52.037 0.039 0.000 0.701 164 A CB -0.595 18.523 19.000 0.197 0.000 0.789 164 A HN 0.649 nan 8.150 nan 0.000 0.465 165 G N -3.130 105.635 108.800 -0.058 0.000 2.159 165 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.227 165 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.227 165 G C 0.021 174.808 174.900 -0.190 0.000 0.986 165 G CA 0.103 45.117 45.100 -0.145 0.000 0.651 165 G HN 0.297 nan 8.290 nan 0.000 0.523 166 F N 0.917 120.874 119.950 0.011 0.000 2.348 166 F HA 0.607 5.133 4.527 -0.002 0.000 0.308 166 F C 1.378 177.186 175.800 0.014 0.000 1.175 166 F CA -0.501 57.507 58.000 0.014 0.000 1.080 166 F CB 0.525 39.535 39.000 0.016 0.000 1.341 166 F HN -0.112 nan 8.300 nan 0.000 0.518 167 K N 2.180 122.742 120.400 0.270 0.000 2.436 167 K HA 0.084 4.403 4.320 -0.002 0.000 0.275 167 K C -2.218 174.455 176.600 0.122 0.000 0.999 167 K CA -1.202 55.172 56.287 0.145 0.000 0.980 167 K CB -0.146 32.419 32.500 0.109 0.000 0.919 167 K HN 0.193 nan 8.250 nan 0.000 0.484 168 P HA 0.069 nan 4.420 nan 0.000 0.235 168 P C -1.394 175.929 177.300 0.037 0.000 1.765 168 P CA 0.046 63.182 63.100 0.059 0.000 1.034 168 P CB 0.108 31.836 31.700 0.047 0.000 1.984 169 A N 1.112 123.950 122.820 0.030 0.000 2.437 169 A HA 0.753 5.072 4.320 -0.002 0.000 0.293 169 A C -0.385 177.191 177.584 -0.014 0.000 1.038 169 A CA -0.598 51.445 52.037 0.010 0.000 0.708 169 A CB 1.677 20.685 19.000 0.013 0.000 1.251 169 A HN 0.334 nan 8.150 nan 0.000 0.409 170 G N 0.330 109.124 108.800 -0.009 0.000 2.719 170 G HA2 0.582 4.541 3.960 -0.002 0.000 0.298 170 G HA3 0.582 4.541 3.960 -0.002 0.000 0.298 170 G C -1.295 173.614 174.900 0.014 0.000 1.411 170 G CA -0.477 44.615 45.100 -0.012 0.000 0.991 170 G HN 0.928 nan 8.290 nan 0.000 0.509 171 V N 2.258 122.200 119.914 0.046 0.000 2.567 171 V HA 0.744 4.862 4.120 -0.002 0.000 0.289 171 V C 0.373 176.520 176.094 0.088 0.000 1.049 171 V CA -0.432 61.916 62.300 0.080 0.000 0.969 171 V CB 1.149 33.040 31.823 0.114 0.000 0.995 171 V HN 0.841 nan 8.190 nan 0.000 0.471 172 L N 4.239 125.501 121.223 0.065 0.000 2.469 172 L HA 0.962 5.300 4.340 -0.002 0.000 0.256 172 L C -1.357 175.524 176.870 0.018 0.000 1.006 172 L CA -0.310 54.544 54.840 0.022 0.000 0.832 172 L CB 2.187 44.232 42.059 -0.022 0.000 1.421 172 L HN 0.772 nan 8.230 nan 0.000 0.410 173 C N 1.684 120.967 119.300 -0.028 0.000 3.283 173 C HA 0.436 4.895 4.460 -0.002 0.000 0.359 173 C C -1.018 173.906 174.990 -0.111 0.000 1.160 173 C CA -0.314 58.679 59.018 -0.041 0.000 1.232 173 C CB 2.120 29.874 27.740 0.024 0.000 1.571 173 C HN 1.031 nan 8.230 nan 0.000 0.522 174 E N 2.592 122.710 120.200 -0.135 0.000 2.344 174 E HA 0.406 4.754 4.350 -0.002 0.000 0.270 174 E C -0.249 176.261 176.600 -0.150 0.000 1.021 174 E CA -0.151 56.145 56.400 -0.173 0.000 0.887 174 E CB 0.541 30.145 29.700 -0.159 0.000 0.997 174 E HN 0.519 nan 8.360 nan 0.000 0.429 175 L N 2.875 123.984 121.223 -0.191 0.000 2.461 175 L HA 0.215 4.553 4.340 -0.002 0.000 0.272 175 L C -0.367 176.406 176.870 -0.162 0.000 1.197 175 L CA 0.926 55.619 54.840 -0.245 0.000 0.836 175 L CB 0.737 42.585 42.059 -0.353 0.000 1.105 175 L HN 0.520 nan 8.230 nan 0.000 0.477 176 T N 4.020 118.495 114.554 -0.133 0.000 3.031 176 T HA 0.331 4.679 4.350 -0.002 0.000 0.305 176 T C -0.572 174.116 174.700 -0.021 0.000 0.985 176 T CA -0.767 61.294 62.100 -0.066 0.000 1.008 176 T CB 0.685 69.522 68.868 -0.051 0.000 1.005 176 T HN 0.525 nan 8.240 nan 0.000 0.444 177 N N 2.475 121.167 118.700 -0.013 0.000 2.407 177 N HA 0.010 4.748 4.740 -0.002 0.000 0.250 177 N C 0.955 176.478 175.510 0.022 0.000 1.236 177 N CA -0.034 53.028 53.050 0.019 0.000 0.879 177 N CB 0.670 39.164 38.487 0.012 0.000 1.088 177 N HN 0.553 nan 8.380 nan 0.000 0.450 178 D N 0.468 120.895 120.400 0.043 0.000 2.271 178 D HA -0.172 4.467 4.640 -0.002 0.000 0.207 178 D C 0.949 177.254 176.300 0.008 0.000 0.983 178 D CA 1.094 55.108 54.000 0.024 0.000 0.878 178 D CB -0.013 40.811 40.800 0.039 0.000 0.920 178 D HN 0.645 nan 8.370 nan 0.000 0.479 179 D N -1.266 119.141 120.400 0.011 0.000 2.349 179 D HA 0.052 4.691 4.640 -0.002 0.000 0.224 179 D C 1.542 177.841 176.300 -0.001 0.000 1.029 179 D CA 0.967 54.971 54.000 0.006 0.000 0.879 179 D CB -0.045 40.760 40.800 0.009 0.000 0.906 179 D HN 0.221 nan 8.370 nan 0.000 0.528 180 G N -0.049 108.748 108.800 -0.005 0.000 2.194 180 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.236 180 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.236 180 G C 0.495 175.388 174.900 -0.012 0.000 0.987 180 G CA 0.371 45.464 45.100 -0.011 0.000 0.635 180 G HN 0.811 nan 8.290 nan 0.000 0.520 181 T N -0.198 114.351 114.554 -0.008 0.000 2.904 181 T HA 0.657 5.006 4.350 -0.002 0.000 0.290 181 T C 0.908 175.597 174.700 -0.018 0.000 1.018 181 T CA -0.540 61.554 62.100 -0.009 0.000 1.075 181 T CB 1.077 69.943 68.868 -0.004 0.000 0.986 181 T HN 0.169 nan 8.240 nan 0.000 0.523 182 M N 2.137 121.724 119.600 -0.022 0.000 2.245 182 M HA 0.334 4.812 4.480 -0.002 0.000 0.344 182 M C 0.803 177.083 176.300 -0.034 0.000 1.170 182 M CA -0.861 54.417 55.300 -0.037 0.000 1.135 182 M CB -0.362 32.215 32.600 -0.039 0.000 1.574 182 M HN 0.963 nan 8.290 nan 0.000 0.452 183 A N 4.626 127.415 122.820 -0.052 0.000 2.488 183 A HA 0.373 4.692 4.320 -0.002 0.000 0.249 183 A C 0.433 177.996 177.584 -0.035 0.000 1.083 183 A CA -0.153 51.856 52.037 -0.046 0.000 0.768 183 A CB 0.086 19.035 19.000 -0.084 0.000 1.017 183 A HN 0.799 nan 8.150 nan 0.000 0.496 184 R N 1.474 121.964 120.500 -0.016 0.000 2.606 184 R HA 0.606 4.945 4.340 -0.002 0.000 0.249 184 R C 1.731 178.031 176.300 0.000 0.000 1.127 184 R CA 0.196 56.292 56.100 -0.007 0.000 1.133 184 R CB 0.177 30.478 30.300 0.001 0.000 1.243 184 R HN 0.776 nan 8.270 nan 0.000 0.558 185 A N 1.317 124.141 122.820 0.007 0.000 1.881 185 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 185 A C -0.694 176.902 177.584 0.020 0.000 1.215 185 A CA 2.010 54.056 52.037 0.013 0.000 0.648 185 A CB -1.777 17.232 19.000 0.014 0.000 0.832 185 A HN 0.614 nan 8.150 nan 0.000 0.455 186 P HA -0.165 nan 4.420 nan 0.000 0.214 186 P C 1.135 178.455 177.300 0.033 0.000 1.163 186 P CA 1.768 64.883 63.100 0.024 0.000 0.889 186 P CB -0.128 31.584 31.700 0.020 0.000 0.790 187 E N -0.957 119.261 120.200 0.030 0.000 2.023 187 E HA -0.195 4.153 4.350 -0.002 0.000 0.196 187 E C 2.197 178.838 176.600 0.068 0.000 1.003 187 E CA 1.521 57.947 56.400 0.042 0.000 0.809 187 E CB -1.430 28.282 29.700 0.020 0.000 0.755 187 E HN 0.180 nan 8.360 nan 0.000 0.449 188 C N 0.315 119.636 119.300 0.035 0.000 2.391 188 C HA -0.186 4.273 4.460 -0.002 0.000 0.276 188 C C 2.572 177.637 174.990 0.126 0.000 1.217 188 C CA 0.776 59.824 59.018 0.050 0.000 1.766 188 C CB -1.031 26.714 27.740 0.009 0.000 2.046 188 C HN 0.381 nan 8.230 nan 0.000 0.475 189 I N 0.962 121.581 120.570 0.083 0.000 2.439 189 I HA -0.129 4.039 4.170 -0.002 0.000 0.251 189 I C 2.681 178.840 176.117 0.070 0.000 1.139 189 I CA 1.329 62.672 61.300 0.071 0.000 1.438 189 I CB -0.491 37.536 38.000 0.045 0.000 1.085 189 I HN 0.278 nan 8.210 nan 0.000 0.427 190 A N 0.766 123.631 122.820 0.074 0.000 1.897 190 A HA -0.214 4.105 4.320 -0.002 0.000 0.215 190 A C 2.218 179.833 177.584 0.052 0.000 1.181 190 A CA 1.177 53.242 52.037 0.046 0.000 0.620 190 A CB -0.882 18.144 19.000 0.044 0.000 0.821 190 A HN 0.410 nan 8.150 nan 0.000 0.443 191 F N 1.095 121.029 119.950 -0.027 0.000 2.046 191 F HA -0.105 4.421 4.527 -0.002 0.000 0.297 191 F C 2.589 178.415 175.800 0.045 0.000 1.123 191 F CA 1.508 59.508 58.000 0.000 0.000 1.199 191 F CB -0.536 38.483 39.000 0.032 0.000 0.972 191 F HN 0.255 nan 8.300 nan 0.000 0.474 192 A N 0.516 123.526 122.820 0.316 0.000 1.927 192 A HA -0.180 4.138 4.320 -0.002 0.000 0.220 192 A C 2.498 180.083 177.584 0.002 0.000 1.185 192 A CA 2.078 54.212 52.037 0.162 0.000 0.639 192 A CB -1.931 17.148 19.000 0.132 0.000 0.820 192 A HN 0.585 nan 8.150 nan 0.000 0.451 193 G N -0.641 108.145 108.800 -0.024 0.000 2.553 193 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.218 193 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.218 193 G C 1.521 176.316 174.900 -0.176 0.000 1.195 193 G CA 1.156 46.209 45.100 -0.077 0.000 0.779 193 G HN 0.688 nan 8.290 nan 0.000 0.577 194 Q N -0.583 119.022 119.800 -0.326 0.000 2.291 194 Q HA -0.062 4.277 4.340 -0.002 0.000 0.206 194 Q C 1.533 177.132 176.000 -0.669 0.000 0.976 194 Q CA 1.111 56.594 55.803 -0.533 0.000 0.875 194 Q CB -0.014 28.280 28.738 -0.740 0.000 0.927 194 Q HN 0.616 nan 8.270 nan 0.000 0.450 195 H N -0.641 118.269 119.070 -0.266 0.000 2.672 195 H HA 0.183 4.737 4.556 -0.002 0.000 0.277 195 H C -0.160 175.110 175.328 -0.097 0.000 1.074 195 H CA -0.276 55.642 56.048 -0.217 0.000 1.173 195 H CB 0.170 29.725 29.762 -0.346 0.000 1.558 195 H HN 0.356 nan 8.280 nan 0.000 0.539 196 N N 1.410 120.097 118.700 -0.022 0.000 2.727 196 N HA -0.164 4.575 4.740 -0.002 0.000 0.249 196 N C -0.743 174.784 175.510 0.029 0.000 1.048 196 N CA -0.021 53.029 53.050 0.000 0.000 0.714 196 N CB -0.665 37.825 38.487 0.004 0.000 0.959 196 N HN 0.319 nan 8.380 nan 0.000 0.544 197 M N 0.768 120.389 119.600 0.035 0.000 2.238 197 M HA 0.471 4.950 4.480 -0.002 0.000 0.350 197 M C 0.506 176.809 176.300 0.006 0.000 1.138 197 M CA -0.515 54.796 55.300 0.019 0.000 1.040 197 M CB 1.653 34.264 32.600 0.018 0.000 1.639 197 M HN 0.100 nan 8.290 nan 0.000 0.451 198 A N 3.196 126.010 122.820 -0.009 0.000 2.492 198 A HA 0.420 4.739 4.320 -0.002 0.000 0.254 198 A C 0.029 177.607 177.584 -0.010 0.000 1.091 198 A CA -0.456 51.577 52.037 -0.006 0.000 0.768 198 A CB 0.014 19.008 19.000 -0.010 0.000 1.028 198 A HN 0.698 nan 8.150 nan 0.000 0.498 199 V N 3.944 123.862 119.914 0.006 0.000 2.488 199 V HA 0.411 4.529 4.120 -0.002 0.000 0.277 199 V C 0.364 176.455 176.094 -0.005 0.000 1.046 199 V CA 0.143 62.447 62.300 0.007 0.000 0.986 199 V CB 0.920 32.757 31.823 0.023 0.000 0.989 199 V HN 0.810 nan 8.190 nan 0.000 0.475 200 V N 4.863 124.765 119.914 -0.019 0.000 3.114 200 V HA 0.862 4.981 4.120 -0.002 0.000 0.308 200 V C -0.209 175.863 176.094 -0.037 0.000 1.168 200 V CA 0.020 62.298 62.300 -0.037 0.000 1.015 200 V CB 3.056 34.842 31.823 -0.061 0.000 1.050 200 V HN 1.022 nan 8.190 nan 0.000 0.433 201 T N 2.066 116.590 114.554 -0.050 0.000 2.924 201 T HA 0.539 4.888 4.350 -0.002 0.000 0.291 201 T C 1.064 175.717 174.700 -0.078 0.000 1.045 201 T CA -0.521 61.545 62.100 -0.056 0.000 1.015 201 T CB 1.540 70.381 68.868 -0.046 0.000 1.103 201 T HN 0.533 nan 8.240 nan 0.000 0.496 202 I N 0.373 120.882 120.570 -0.101 0.000 2.361 202 I HA -0.110 4.058 4.170 -0.002 0.000 0.251 202 I C 2.761 178.830 176.117 -0.080 0.000 1.133 202 I CA 1.219 62.453 61.300 -0.109 0.000 1.413 202 I CB -0.350 37.552 38.000 -0.163 0.000 1.073 202 I HN 0.853 nan 8.210 nan 0.000 0.424 203 E N 1.173 121.329 120.200 -0.073 0.000 2.085 203 E HA -0.270 4.079 4.350 -0.002 0.000 0.194 203 E C 1.631 178.184 176.600 -0.077 0.000 0.994 203 E CA 1.639 58.001 56.400 -0.064 0.000 0.801 203 E CB 0.091 29.758 29.700 -0.057 0.000 0.743 203 E HN 0.432 nan 8.360 nan 0.000 0.453 204 D N 0.208 120.555 120.400 -0.088 0.000 2.144 204 D HA -0.151 4.488 4.640 -0.002 0.000 0.199 204 D C 1.873 178.115 176.300 -0.097 0.000 0.984 204 D CA 0.615 54.545 54.000 -0.117 0.000 0.834 204 D CB -0.126 40.609 40.800 -0.108 0.000 0.955 204 D HN 0.155 nan 8.370 nan 0.000 0.465 205 L N 0.255 121.437 121.223 -0.067 0.000 2.179 205 L HA -0.033 4.305 4.340 -0.002 0.000 0.208 205 L C 2.141 179.034 176.870 0.039 0.000 1.096 205 L CA 0.854 55.680 54.840 -0.023 0.000 0.779 205 L CB -0.105 41.923 42.059 -0.051 0.000 0.922 205 L HN -0.151 nan 8.230 nan 0.000 0.443 206 V N -0.369 119.545 119.914 0.001 0.000 2.427 206 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 206 V C 2.706 178.815 176.094 0.024 0.000 1.051 206 V CA 1.391 63.700 62.300 0.015 0.000 1.048 206 V CB -1.076 30.741 31.823 -0.010 0.000 0.666 206 V HN 0.532 nan 8.190 nan 0.000 0.456 207 A N -0.813 121.993 122.820 -0.024 0.000 1.877 207 A HA -0.279 4.040 4.320 -0.002 0.000 0.216 207 A C 2.151 179.741 177.584 0.011 0.000 1.186 207 A CA 2.208 54.203 52.037 -0.070 0.000 0.620 207 A CB -0.767 18.094 19.000 -0.232 0.000 0.822 207 A HN 0.615 nan 8.150 nan 0.000 0.443 208 Y N 0.262 120.506 120.300 -0.092 0.000 2.070 208 Y HA -0.205 4.344 4.550 -0.002 0.000 0.279 208 Y C 2.644 178.730 175.900 0.311 0.000 1.134 208 Y CA 2.145 60.335 58.100 0.150 0.000 1.113 208 Y CB -0.342 38.125 38.460 0.012 0.000 0.981 208 Y HN 0.216 nan 8.280 nan 0.000 0.487 209 R N 0.032 120.724 120.500 0.321 0.000 2.112 209 R HA -0.284 4.055 4.340 -0.002 0.000 0.242 209 R C 2.319 178.695 176.300 0.125 0.000 1.137 209 R CA 2.312 58.535 56.100 0.205 0.000 0.944 209 R CB -0.614 29.778 30.300 0.154 0.000 0.857 209 R HN 0.549 nan 8.270 nan 0.000 0.435 210 Q N -0.115 119.745 119.800 0.100 0.000 1.998 210 Q HA -0.236 4.102 4.340 -0.002 0.000 0.209 210 Q C 2.292 178.314 176.000 0.037 0.000 1.002 210 Q CA 1.994 57.832 55.803 0.059 0.000 0.858 210 Q CB -0.374 28.393 28.738 0.049 0.000 0.932 210 Q HN 0.429 nan 8.270 nan 0.000 0.416 211 A N 1.214 124.074 122.820 0.067 0.000 1.903 211 A HA -0.190 4.129 4.320 -0.002 0.000 0.219 211 A C 0.954 178.362 177.584 -0.294 0.000 1.191 211 A CA 1.502 53.500 52.037 -0.065 0.000 0.638 211 A CB -0.737 18.343 19.000 0.133 0.000 0.823 211 A HN 0.386 nan 8.150 nan 0.000 0.451 212 H N 0.000 118.985 119.070 -0.141 0.000 2.539 212 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 212 H CA 0.000 55.949 56.048 -0.165 0.000 1.023 212 H CB 0.000 29.564 29.762 -0.330 0.000 1.292 212 H HN 0.000 nan 8.280 nan 0.000 0.496