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 1okt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGDNIVLYYF DARGKAELIR LIFAYLGIEY TDKRFGVNGD AFVEFKNFKK DATA SEQUENCE EKDTPFEQVP ILQIGDLILA QSQAIVRYLS KKYNICGESE LNEFYADMIF DATA SEQUENCE CGVQDIHYKF NNTNLFKQNE TTFLNEDLPK WSGYFEKLLK KNHTNNNNDK DATA SEQUENCE YYFVGNNLTY ADLAVFNLYD DIETKYPSSL KNFPLLKAHN EFISNLPNIK DATA SEQUENCE NYITNRKESV Y 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 G N 0.124 108.949 108.800 0.043 0.000 2.186 2 G HA2 -0.198 3.762 3.960 0.000 0.000 0.266 2 G HA3 -0.198 3.762 3.960 0.000 0.000 0.266 2 G C -0.548 174.370 174.900 0.030 0.000 0.982 2 G CA 0.794 45.912 45.100 0.030 0.000 0.670 2 G HN 0.749 nan 8.290 nan 0.000 0.533 3 D N -0.209 120.214 120.400 0.038 0.000 2.252 3 D HA 0.255 4.896 4.640 0.000 0.000 0.245 3 D C 0.147 176.466 176.300 0.031 0.000 1.009 3 D CA -0.622 53.401 54.000 0.039 0.000 0.870 3 D CB 0.871 41.703 40.800 0.053 0.000 1.251 3 D HN 0.282 nan 8.370 nan 0.000 0.460 4 N N 1.561 120.279 118.700 0.029 0.000 2.483 4 N HA 0.025 4.765 4.740 0.000 0.000 0.264 4 N C -0.544 174.981 175.510 0.025 0.000 1.197 4 N CA -0.458 52.603 53.050 0.018 0.000 0.927 4 N CB 0.483 38.983 38.487 0.023 0.000 1.065 4 N HN 0.235 nan 8.380 nan 0.000 0.461 5 I N 4.320 124.890 120.570 0.000 0.000 2.315 5 I HA 0.250 4.420 4.170 0.000 0.000 0.291 5 I C -0.231 175.892 176.117 0.010 0.000 1.006 5 I CA -0.598 60.700 61.300 -0.003 0.000 1.265 5 I CB 0.999 38.937 38.000 -0.104 0.000 1.387 5 I HN 0.220 nan 8.210 nan 0.000 0.475 6 V N 7.183 127.098 119.914 0.001 0.000 2.525 6 V HA 0.369 4.489 4.120 0.000 0.000 0.299 6 V C -0.419 175.552 176.094 -0.205 0.000 1.034 6 V CA -0.744 61.473 62.300 -0.138 0.000 0.863 6 V CB 2.442 34.102 31.823 -0.270 0.000 0.999 6 V HN 0.489 nan 8.190 nan 0.000 0.423 7 L N 6.051 127.190 121.223 -0.140 0.000 2.282 7 L HA 0.640 4.980 4.340 0.000 0.000 0.288 7 L C -1.210 175.488 176.870 -0.286 0.000 1.033 7 L CA -0.011 54.785 54.840 -0.073 0.000 0.807 7 L CB 0.893 43.021 42.059 0.115 0.000 1.209 7 L HN 0.558 nan 8.230 nan 0.000 0.423 8 Y N 5.795 126.063 120.300 -0.053 0.000 2.335 8 Y HA 0.614 5.165 4.550 0.000 0.000 0.338 8 Y C -0.536 175.134 175.900 -0.383 0.000 0.977 8 Y CA -0.188 57.704 58.100 -0.348 0.000 1.114 8 Y CB 1.360 39.524 38.460 -0.495 0.000 1.182 8 Y HN 0.631 nan 8.280 nan 0.000 0.463 9 Y N 1.337 121.172 120.300 -0.775 0.000 2.895 9 Y HA 0.465 5.015 4.550 0.000 0.000 0.339 9 Y C -1.662 173.677 175.900 -0.934 0.000 1.363 9 Y CA -2.275 55.433 58.100 -0.654 0.000 1.085 9 Y CB 0.888 39.219 38.460 -0.214 0.000 1.500 9 Y HN 0.420 nan 8.280 nan 0.000 0.442 10 F N 1.360 120.719 119.950 -0.984 0.000 2.375 10 F HA 0.217 4.744 4.527 0.000 0.000 0.313 10 F C 0.719 176.368 175.800 -0.251 0.000 1.176 10 F CA -0.097 57.552 58.000 -0.585 0.000 1.142 10 F CB 0.309 38.920 39.000 -0.648 0.000 1.275 10 F HN 0.363 nan 8.300 nan 0.000 0.544 11 D N 1.376 121.807 120.400 0.051 0.000 2.597 11 D HA 0.436 5.076 4.640 0.000 0.000 0.228 11 D C -0.675 175.692 176.300 0.112 0.000 1.120 11 D CA 0.433 54.473 54.000 0.066 0.000 1.083 11 D CB -0.607 40.222 40.800 0.047 0.000 1.116 11 D HN 0.643 nan 8.370 nan 0.000 0.487 12 A N 2.541 125.475 122.820 0.189 0.000 2.566 12 A HA 0.450 4.771 4.320 0.000 0.000 0.290 12 A C 0.673 178.438 177.584 0.302 0.000 1.071 12 A CA -0.719 51.452 52.037 0.223 0.000 0.658 12 A CB 0.904 20.023 19.000 0.199 0.000 1.285 12 A HN 0.261 nan 8.150 nan 0.000 0.427 13 R N 0.184 120.828 120.500 0.241 0.000 2.052 13 R HA 0.300 4.640 4.340 0.000 0.000 0.224 13 R C 1.850 178.265 176.300 0.191 0.000 1.165 13 R CA 1.665 57.881 56.100 0.193 0.000 0.939 13 R CB -0.633 29.761 30.300 0.157 0.000 0.834 13 R HN 1.711 nan 8.270 nan 0.000 0.435 14 G N 1.594 110.530 108.800 0.227 0.000 2.684 14 G HA2 -0.378 3.582 3.960 0.000 0.000 0.332 14 G HA3 -0.378 3.582 3.960 0.000 0.000 0.332 14 G C 0.443 175.377 174.900 0.056 0.000 1.306 14 G CA 0.930 46.155 45.100 0.207 0.000 1.002 14 G HN 0.294 nan 8.290 nan 0.000 0.545 15 K N 1.263 121.651 120.400 -0.019 0.000 2.404 15 K HA 0.429 4.749 4.320 0.000 0.000 0.194 15 K C 2.124 178.529 176.600 -0.326 0.000 1.023 15 K CA 1.000 57.218 56.287 -0.115 0.000 1.094 15 K CB 0.516 33.014 32.500 -0.003 0.000 0.841 15 K HN 0.604 nan 8.250 nan 0.000 0.523 16 A N 0.466 122.913 122.820 -0.622 0.000 2.197 16 A HA 0.014 4.334 4.320 0.000 0.000 0.210 16 A C 1.881 179.321 177.584 -0.240 0.000 1.180 16 A CA 0.262 51.967 52.037 -0.553 0.000 0.846 16 A CB 0.140 18.589 19.000 -0.918 0.000 0.884 16 A HN 0.091 nan 8.150 nan 0.000 0.487 17 E N -0.018 120.115 120.200 -0.112 0.000 2.204 17 E HA -0.166 4.184 4.350 0.000 0.000 0.195 17 E C 1.653 178.245 176.600 -0.014 0.000 0.990 17 E CA 1.011 57.418 56.400 0.012 0.000 0.821 17 E CB -0.277 29.483 29.700 0.100 0.000 0.750 17 E HN 0.459 nan 8.360 nan 0.000 0.477 18 L N -0.003 121.199 121.223 -0.035 0.000 2.109 18 L HA 0.022 4.362 4.340 0.000 0.000 0.207 18 L C 1.931 178.687 176.870 -0.190 0.000 1.086 18 L CA 1.397 56.203 54.840 -0.057 0.000 0.760 18 L CB -0.310 41.741 42.059 -0.013 0.000 0.910 18 L HN 0.212 nan 8.230 nan 0.000 0.437 19 I N -0.775 119.638 120.570 -0.262 0.000 2.202 19 I HA -0.278 3.892 4.170 0.000 0.000 0.242 19 I C 2.578 178.328 176.117 -0.611 0.000 1.091 19 I CA 1.095 62.106 61.300 -0.482 0.000 1.368 19 I CB -0.334 37.394 38.000 -0.453 0.000 1.058 19 I HN 0.230 nan 8.210 nan 0.000 0.410 20 R N 0.660 120.949 120.500 -0.352 0.000 2.091 20 R HA -0.141 4.199 4.340 0.000 0.000 0.238 20 R C 2.313 178.384 176.300 -0.382 0.000 1.136 20 R CA 1.267 57.219 56.100 -0.248 0.000 0.959 20 R CB -0.439 29.845 30.300 -0.026 0.000 0.856 20 R HN 0.356 nan 8.270 nan 0.000 0.437 21 L N 0.374 121.407 121.223 -0.318 0.000 2.131 21 L HA -0.158 4.182 4.340 0.000 0.000 0.210 21 L C 2.339 179.106 176.870 -0.172 0.000 1.092 21 L CA 1.076 55.764 54.840 -0.254 0.000 0.759 21 L CB -0.307 41.723 42.059 -0.049 0.000 0.903 21 L HN 0.194 nan 8.230 nan 0.000 0.435 22 I N -1.055 119.375 120.570 -0.234 0.000 2.252 22 I HA -0.288 3.882 4.170 0.000 0.000 0.245 22 I C 2.335 178.409 176.117 -0.071 0.000 1.102 22 I CA 1.519 62.709 61.300 -0.184 0.000 1.385 22 I CB -0.243 37.563 38.000 -0.323 0.000 1.064 22 I HN 0.132 nan 8.210 nan 0.000 0.414 23 F N 0.738 120.580 119.950 -0.181 0.000 2.113 23 F HA -0.216 4.311 4.527 0.000 0.000 0.297 23 F C 2.726 178.471 175.800 -0.093 0.000 1.103 23 F CA 0.647 58.539 58.000 -0.179 0.000 1.248 23 F CB -0.355 38.454 39.000 -0.318 0.000 0.999 23 F HN 0.037 nan 8.300 nan 0.000 0.475 24 A N -0.274 122.582 122.820 0.059 0.000 1.883 24 A HA -0.312 4.008 4.320 0.000 0.000 0.217 24 A C 1.918 179.516 177.584 0.024 0.000 1.186 24 A CA 1.810 53.839 52.037 -0.013 0.000 0.624 24 A CB -1.474 17.362 19.000 -0.272 0.000 0.822 24 A HN 0.572 nan 8.150 nan 0.000 0.444 25 Y N 0.114 120.364 120.300 -0.083 0.000 2.293 25 Y HA 0.008 4.558 4.550 0.000 0.000 0.291 25 Y C 1.669 177.532 175.900 -0.062 0.000 1.137 25 Y CA 1.562 59.619 58.100 -0.072 0.000 1.202 25 Y CB -0.085 38.327 38.460 -0.081 0.000 0.990 25 Y HN 0.189 nan 8.280 nan 0.000 0.537 26 L N -0.373 120.851 121.223 0.001 0.000 2.591 26 L HA 0.195 4.535 4.340 0.000 0.000 0.228 26 L C 1.672 178.447 176.870 -0.160 0.000 1.133 26 L CA 0.619 55.387 54.840 -0.121 0.000 0.880 26 L CB -0.599 41.378 42.059 -0.136 0.000 1.033 26 L HN 0.466 nan 8.230 nan 0.000 0.450 27 G N 0.993 109.731 108.800 -0.104 0.000 2.179 27 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 27 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 27 G C 0.246 175.099 174.900 -0.078 0.000 1.010 27 G CA -0.170 44.880 45.100 -0.083 0.000 0.736 27 G HN 0.183 nan 8.290 nan 0.000 0.513 28 I N 1.070 121.594 120.570 -0.076 0.000 2.416 28 I HA 0.229 4.399 4.170 0.000 0.000 0.288 28 I C 0.806 176.879 176.117 -0.073 0.000 1.051 28 I CA -0.477 60.739 61.300 -0.139 0.000 1.375 28 I CB 0.718 38.558 38.000 -0.266 0.000 1.407 28 I HN 0.243 nan 8.210 nan 0.000 0.516 29 E N 7.074 127.222 120.200 -0.087 0.000 2.283 29 E HA 0.452 4.802 4.350 0.000 0.000 0.278 29 E C -1.225 175.329 176.600 -0.076 0.000 1.027 29 E CA -0.271 56.081 56.400 -0.080 0.000 0.843 29 E CB 1.361 31.006 29.700 -0.091 0.000 1.062 29 E HN 0.539 nan 8.360 nan 0.000 0.401 30 Y N -2.041 118.105 120.300 -0.256 0.000 2.689 30 Y HA 0.382 4.932 4.550 0.000 0.000 0.333 30 Y C -0.962 174.840 175.900 -0.163 0.000 1.208 30 Y CA -1.304 56.632 58.100 -0.273 0.000 1.055 30 Y CB 0.902 39.066 38.460 -0.494 0.000 1.304 30 Y HN 0.140 nan 8.280 nan 0.000 0.455 31 T N 2.108 116.584 114.554 -0.129 0.000 2.728 31 T HA 0.165 4.515 4.350 0.000 0.000 0.296 31 T C -0.981 173.653 174.700 -0.110 0.000 0.940 31 T CA -0.135 61.854 62.100 -0.184 0.000 1.013 31 T CB 0.249 69.046 68.868 -0.118 0.000 0.912 31 T HN 0.602 nan 8.240 nan 0.000 0.484 32 D N 3.129 123.407 120.400 -0.202 0.000 2.563 32 D HA 0.172 4.812 4.640 0.000 0.000 0.222 32 D C 0.083 176.345 176.300 -0.064 0.000 1.145 32 D CA -0.589 53.403 54.000 -0.013 0.000 1.001 32 D CB 0.216 41.005 40.800 -0.018 0.000 1.049 32 D HN 0.122 nan 8.370 nan 0.000 0.515 33 K N 2.184 122.501 120.400 -0.139 0.000 2.383 33 K HA 0.264 4.585 4.320 0.000 0.000 0.286 33 K C -0.453 176.015 176.600 -0.219 0.000 1.051 33 K CA -0.091 56.102 56.287 -0.157 0.000 0.974 33 K CB 0.351 32.732 32.500 -0.199 0.000 0.968 33 K HN 0.248 nan 8.250 nan 0.000 0.475 34 R N 4.282 124.683 120.500 -0.164 0.000 2.534 34 R HA 0.350 4.690 4.340 0.000 0.000 0.301 34 R C -0.525 175.687 176.300 -0.147 0.000 0.961 34 R CA -0.656 55.310 56.100 -0.222 0.000 0.871 34 R CB 1.135 31.395 30.300 -0.067 0.000 1.170 34 R HN 0.493 nan 8.270 nan 0.000 0.446 35 F N 0.511 120.328 119.950 -0.221 0.000 2.406 35 F HA 0.262 4.789 4.527 0.000 0.000 0.327 35 F C 1.714 177.426 175.800 -0.147 0.000 1.153 35 F CA 0.332 58.173 58.000 -0.265 0.000 1.218 35 F CB 1.085 39.712 39.000 -0.622 0.000 1.215 35 F HN 0.839 nan 8.300 nan 0.000 0.570 36 G N 0.419 109.282 108.800 0.105 0.000 2.159 36 G HA2 -0.284 3.676 3.960 0.000 0.000 0.256 36 G HA3 -0.284 3.676 3.960 0.000 0.000 0.256 36 G C 0.432 175.358 174.900 0.043 0.000 0.977 36 G CA 0.376 45.505 45.100 0.047 0.000 0.652 36 G HN 0.838 nan 8.290 nan 0.000 0.531 37 V N -3.465 116.481 119.914 0.053 0.000 3.048 37 V HA 0.282 4.403 4.120 0.000 0.000 0.241 37 V C 1.822 177.940 176.094 0.040 0.000 1.129 37 V CA 1.791 64.115 62.300 0.040 0.000 1.128 37 V CB -0.499 31.344 31.823 0.034 0.000 0.849 37 V HN 0.335 nan 8.190 nan 0.000 0.475 38 N N 0.964 119.694 118.700 0.051 0.000 2.402 38 N HA 0.422 5.162 4.740 0.000 0.000 0.174 38 N C 0.902 176.435 175.510 0.038 0.000 1.027 38 N CA 0.828 53.905 53.050 0.045 0.000 0.891 38 N CB 0.493 39.014 38.487 0.057 0.000 1.016 38 N HN 0.656 nan 8.380 nan 0.000 0.439 39 G N 0.131 108.955 108.800 0.039 0.000 2.634 39 G HA2 0.047 4.007 3.960 0.000 0.000 0.309 39 G HA3 0.047 4.007 3.960 0.000 0.000 0.309 39 G C -1.841 173.079 174.900 0.033 0.000 1.299 39 G CA -0.581 44.539 45.100 0.033 0.000 0.798 39 G HN -0.040 nan 8.290 nan 0.000 0.490 40 D N 0.654 121.077 120.400 0.038 0.000 2.662 40 D HA 0.273 4.914 4.640 0.000 0.000 0.237 40 D C 1.678 177.997 176.300 0.031 0.000 1.154 40 D CA 0.836 54.869 54.000 0.055 0.000 0.861 40 D CB 1.115 41.966 40.800 0.085 0.000 1.146 40 D HN 0.679 nan 8.370 nan 0.000 0.518 41 A N 4.273 127.083 122.820 -0.016 0.000 1.903 41 A HA -0.255 4.065 4.320 0.000 0.000 0.219 41 A C 2.037 179.532 177.584 -0.149 0.000 1.191 41 A CA 1.493 53.466 52.037 -0.107 0.000 0.638 41 A CB -0.866 17.998 19.000 -0.227 0.000 0.823 41 A HN 0.698 nan 8.150 nan 0.000 0.451 42 F N -1.020 119.043 119.950 0.188 0.000 2.456 42 F HA -0.014 4.513 4.527 0.000 0.000 0.298 42 F C 2.206 178.057 175.800 0.086 0.000 1.104 42 F CA 0.702 58.829 58.000 0.212 0.000 1.435 42 F CB -0.073 39.031 39.000 0.173 0.000 1.078 42 F HN 0.031 nan 8.300 nan 0.000 0.546 43 V N -0.185 119.823 119.914 0.156 0.000 2.323 43 V HA -0.209 3.911 4.120 0.000 0.000 0.244 43 V C 2.183 178.257 176.094 -0.033 0.000 1.041 43 V CA 1.697 64.033 62.300 0.060 0.000 1.025 43 V CB -0.426 31.424 31.823 0.045 0.000 0.656 43 V HN 0.264 nan 8.190 nan 0.000 0.451 44 E N -0.439 119.707 120.200 -0.090 0.000 2.058 44 E HA -0.266 4.084 4.350 0.000 0.000 0.194 44 E C 2.097 178.416 176.600 -0.468 0.000 0.997 44 E CA 1.765 58.033 56.400 -0.220 0.000 0.801 44 E CB -0.249 29.328 29.700 -0.205 0.000 0.746 44 E HN 0.548 nan 8.360 nan 0.000 0.450 45 F N 2.153 121.585 119.950 -0.865 0.000 2.126 45 F HA -0.206 4.321 4.527 0.000 0.000 0.299 45 F C 2.202 177.836 175.800 -0.277 0.000 1.096 45 F CA 1.642 59.084 58.000 -0.930 0.000 1.255 45 F CB -0.232 38.435 39.000 -0.556 0.000 0.997 45 F HN -0.188 nan 8.300 nan 0.000 0.479 46 K N 0.108 120.367 120.400 -0.235 0.000 2.026 46 K HA -0.207 4.114 4.320 0.000 0.000 0.208 46 K C 1.921 178.389 176.600 -0.220 0.000 1.048 46 K CA 1.739 57.869 56.287 -0.261 0.000 0.929 46 K CB -0.239 32.199 32.500 -0.104 0.000 0.713 46 K HN 0.237 nan 8.250 nan 0.000 0.439 47 N N 0.354 118.964 118.700 -0.150 0.000 2.244 47 N HA -0.165 4.575 4.740 0.000 0.000 0.183 47 N C 1.610 177.050 175.510 -0.116 0.000 1.016 47 N CA 0.965 53.948 53.050 -0.113 0.000 0.866 47 N CB -0.392 38.055 38.487 -0.066 0.000 0.980 47 N HN 0.199 nan 8.380 nan 0.000 0.430 48 F N 2.440 122.229 119.950 -0.268 0.000 2.069 48 F HA -0.139 4.388 4.527 0.000 0.000 0.298 48 F C 2.007 177.684 175.800 -0.205 0.000 1.113 48 F CA 1.530 59.399 58.000 -0.219 0.000 1.214 48 F CB -0.187 38.677 39.000 -0.225 0.000 0.978 48 F HN -0.129 nan 8.300 nan 0.000 0.474 49 K N 0.135 120.316 120.400 -0.366 0.000 2.281 49 K HA -0.183 4.137 4.320 0.000 0.000 0.203 49 K C 2.000 178.385 176.600 -0.358 0.000 1.046 49 K CA 1.535 57.567 56.287 -0.424 0.000 0.938 49 K CB -0.132 32.150 32.500 -0.364 0.000 0.737 49 K HN 0.360 nan 8.250 nan 0.000 0.458 50 K N 0.650 120.877 120.400 -0.288 0.000 2.076 50 K HA -0.094 4.227 4.320 0.000 0.000 0.204 50 K C 1.886 178.353 176.600 -0.222 0.000 1.051 50 K CA 1.119 57.279 56.287 -0.211 0.000 0.949 50 K CB 0.121 32.529 32.500 -0.153 0.000 0.726 50 K HN 0.184 nan 8.250 nan 0.000 0.443 51 E N 0.624 120.667 120.200 -0.262 0.000 2.112 51 E HA -0.045 4.306 4.350 0.000 0.000 0.190 51 E C 0.168 176.580 176.600 -0.312 0.000 0.979 51 E CA 0.718 56.977 56.400 -0.234 0.000 0.814 51 E CB 0.267 29.865 29.700 -0.170 0.000 0.762 51 E HN -0.046 nan 8.360 nan 0.000 0.460 52 K N 1.247 121.316 120.400 -0.551 0.000 2.130 52 K HA 0.097 4.418 4.320 0.000 0.000 0.268 52 K C -0.773 175.585 176.600 -0.403 0.000 0.983 52 K CA -0.363 55.590 56.287 -0.555 0.000 0.893 52 K CB 1.296 33.188 32.500 -1.014 0.000 1.066 52 K HN -0.192 nan 8.250 nan 0.000 0.450 53 D N 2.066 122.316 120.400 -0.250 0.000 2.494 53 D HA 0.043 4.683 4.640 0.000 0.000 0.217 53 D C -0.788 175.422 176.300 -0.150 0.000 1.153 53 D CA -0.242 53.651 54.000 -0.179 0.000 0.954 53 D CB -0.068 40.656 40.800 -0.127 0.000 1.034 53 D HN 0.531 nan 8.370 nan 0.000 0.518 54 T N 0.999 115.463 114.554 -0.150 0.000 2.909 54 T HA 0.390 4.741 4.350 0.000 0.000 0.289 54 T C -1.132 173.489 174.700 -0.131 0.000 1.005 54 T CA -1.193 60.863 62.100 -0.072 0.000 1.084 54 T CB 1.736 70.629 68.868 0.042 0.000 0.975 54 T HN 0.121 nan 8.240 nan 0.000 0.509 55 P HA 0.110 nan 4.420 nan 0.000 0.220 55 P C 0.452 177.363 177.300 -0.648 0.000 1.152 55 P CA 0.872 63.645 63.100 -0.544 0.000 0.812 55 P CB 0.060 31.266 31.700 -0.823 0.000 0.792 56 F N -0.697 119.296 119.950 0.072 0.000 2.772 56 F HA 0.282 4.809 4.527 0.000 0.000 0.316 56 F C 0.367 176.236 175.800 0.114 0.000 1.114 56 F CA -0.504 57.546 58.000 0.082 0.000 1.191 56 F CB 0.013 39.067 39.000 0.090 0.000 1.065 56 F HN -0.237 nan 8.300 nan 0.000 0.534 57 E N 1.029 121.365 120.200 0.228 0.000 2.476 57 E HA -0.242 4.109 4.350 0.000 0.000 0.251 57 E C -0.340 176.511 176.600 0.419 0.000 1.130 57 E CA 0.430 56.964 56.400 0.223 0.000 0.736 57 E CB -1.444 28.330 29.700 0.123 0.000 1.298 57 E HN 0.601 nan 8.360 nan 0.000 0.400 58 Q N -0.537 119.546 119.800 0.471 0.000 2.433 58 Q HA 0.687 5.027 4.340 0.000 0.000 0.279 58 Q C -0.259 176.053 176.000 0.520 0.000 1.105 58 Q CA -0.853 55.260 55.803 0.518 0.000 0.815 58 Q CB 2.754 31.720 28.738 0.381 0.000 1.403 58 Q HN 0.107 nan 8.270 nan 0.000 0.435 59 V N -2.205 117.987 119.914 0.463 0.000 3.019 59 V HA 0.694 4.814 4.120 0.000 0.000 0.317 59 V C -2.476 173.890 176.094 0.453 0.000 1.094 59 V CA -2.468 60.087 62.300 0.426 0.000 1.000 59 V CB 1.224 33.225 31.823 0.297 0.000 1.060 59 V HN 0.677 nan 8.190 nan 0.000 0.443 60 P HA 0.343 nan 4.420 nan 0.000 0.272 60 P C -1.145 176.314 177.300 0.264 0.000 1.223 60 P CA 0.042 63.310 63.100 0.281 0.000 0.784 60 P CB 0.966 32.673 31.700 0.013 0.000 0.923 61 I N 2.696 123.442 120.570 0.295 0.000 2.466 61 I HA 0.282 4.452 4.170 0.000 0.000 0.289 61 I C -0.192 176.138 176.117 0.355 0.000 1.026 61 I CA -0.912 60.604 61.300 0.360 0.000 1.078 61 I CB 1.690 40.017 38.000 0.546 0.000 1.249 61 I HN 0.275 nan 8.210 nan 0.000 0.429 62 L N 6.840 128.216 121.223 0.256 0.000 2.313 62 L HA 0.477 4.817 4.340 0.000 0.000 0.283 62 L C -0.416 176.590 176.870 0.228 0.000 1.013 62 L CA -0.036 54.933 54.840 0.215 0.000 0.816 62 L CB 1.481 43.634 42.059 0.158 0.000 1.236 62 L HN 0.665 nan 8.230 nan 0.000 0.419 63 Q N 5.295 125.244 119.800 0.250 0.000 2.333 63 Q HA 0.555 4.895 4.340 0.000 0.000 0.268 63 Q C -1.531 174.561 176.000 0.153 0.000 1.007 63 Q CA -0.467 55.475 55.803 0.231 0.000 0.810 63 Q CB 1.345 30.304 28.738 0.368 0.000 1.264 63 Q HN 0.742 nan 8.270 nan 0.000 0.452 64 I N 4.981 125.626 120.570 0.124 0.000 2.359 64 I HA 0.406 4.576 4.170 0.000 0.000 0.284 64 I C 0.871 177.041 176.117 0.088 0.000 1.018 64 I CA -0.144 61.220 61.300 0.107 0.000 1.173 64 I CB 0.961 39.039 38.000 0.129 0.000 1.326 64 I HN 1.044 nan 8.210 nan 0.000 0.462 65 G N 6.308 115.156 108.800 0.079 0.000 2.557 65 G HA2 -0.364 3.596 3.960 0.000 0.000 0.292 65 G HA3 -0.364 3.596 3.960 0.000 0.000 0.292 65 G C 0.243 175.187 174.900 0.073 0.000 1.162 65 G CA 0.729 45.868 45.100 0.066 0.000 0.964 65 G HN 0.803 nan 8.290 nan 0.000 0.541 66 D N -0.052 120.383 120.400 0.059 0.000 2.440 66 D HA 0.496 5.136 4.640 0.000 0.000 0.216 66 D C 0.689 177.017 176.300 0.046 0.000 1.150 66 D CA -0.261 53.771 54.000 0.053 0.000 0.832 66 D CB 0.492 41.313 40.800 0.034 0.000 0.992 66 D HN 0.533 nan 8.370 nan 0.000 0.502 67 L N 1.320 122.574 121.223 0.051 0.000 2.313 67 L HA 0.389 4.729 4.340 0.000 0.000 0.282 67 L C -0.770 176.129 176.870 0.047 0.000 1.092 67 L CA -0.260 54.599 54.840 0.033 0.000 0.831 67 L CB 0.502 42.578 42.059 0.028 0.000 1.159 67 L HN 0.059 nan 8.230 nan 0.000 0.442 68 I N 6.780 127.366 120.570 0.026 0.000 2.330 68 I HA 0.319 4.489 4.170 0.000 0.000 0.289 68 I C -0.771 175.354 176.117 0.014 0.000 1.001 68 I CA -0.453 60.877 61.300 0.050 0.000 1.193 68 I CB 1.041 39.061 38.000 0.034 0.000 1.345 68 I HN 0.466 nan 8.210 nan 0.000 0.461 69 L N 6.422 127.666 121.223 0.036 0.000 2.341 69 L HA 0.841 5.181 4.340 0.000 0.000 0.278 69 L C -0.021 176.892 176.870 0.072 0.000 1.005 69 L CA -0.436 54.399 54.840 -0.008 0.000 0.818 69 L CB 1.777 43.778 42.059 -0.095 0.000 1.259 69 L HN 0.644 nan 8.230 nan 0.000 0.418 70 A N 2.215 125.084 122.820 0.083 0.000 2.387 70 A HA 0.831 5.151 4.320 0.000 0.000 0.298 70 A C -1.173 176.515 177.584 0.174 0.000 1.165 70 A CA -0.451 51.684 52.037 0.164 0.000 0.814 70 A CB 1.563 20.685 19.000 0.203 0.000 1.357 70 A HN 0.625 nan 8.150 nan 0.000 0.443 71 Q N -0.302 119.624 119.800 0.210 0.000 2.334 71 Q HA -0.134 4.206 4.340 0.000 0.000 0.295 71 Q C 1.034 177.102 176.000 0.114 0.000 1.179 71 Q CA 0.788 56.690 55.803 0.166 0.000 0.704 71 Q CB -1.838 27.003 28.738 0.171 0.000 0.828 71 Q HN 1.580 nan 8.270 nan 0.000 0.317 72 S N 1.458 117.218 115.700 0.101 0.000 2.380 72 S HA -0.336 4.135 4.470 0.000 0.000 0.229 72 S C 1.390 176.058 174.600 0.114 0.000 1.043 72 S CA 1.970 60.215 58.200 0.075 0.000 1.038 72 S CB 0.028 63.264 63.200 0.060 0.000 0.872 72 S HN 0.614 nan 8.310 nan 0.000 0.456 73 Q N 1.860 121.753 119.800 0.155 0.000 2.079 73 Q HA 0.240 4.580 4.340 0.000 0.000 0.200 73 Q C 2.602 178.701 176.000 0.166 0.000 0.974 73 Q CA 1.551 57.513 55.803 0.265 0.000 0.840 73 Q CB -0.805 28.039 28.738 0.177 0.000 0.898 73 Q HN 0.745 nan 8.270 nan 0.000 0.430 74 A N 0.501 123.386 122.820 0.108 0.000 1.933 74 A HA -0.150 4.170 4.320 0.000 0.000 0.218 74 A C 2.091 179.715 177.584 0.066 0.000 1.175 74 A CA 1.169 53.256 52.037 0.083 0.000 0.628 74 A CB -0.657 18.392 19.000 0.081 0.000 0.814 74 A HN 0.345 nan 8.150 nan 0.000 0.444 75 I N -0.659 119.942 120.570 0.050 0.000 2.226 75 I HA -0.206 3.964 4.170 0.000 0.000 0.245 75 I C 2.360 178.476 176.117 -0.001 0.000 1.100 75 I CA 1.039 62.364 61.300 0.041 0.000 1.374 75 I CB -0.354 37.652 38.000 0.010 0.000 1.057 75 I HN 0.148 nan 8.210 nan 0.000 0.413 76 V N 0.873 120.733 119.914 -0.090 0.000 2.287 76 V HA -0.292 3.829 4.120 0.000 0.000 0.248 76 V C 2.588 178.440 176.094 -0.403 0.000 1.053 76 V CA 1.936 64.075 62.300 -0.269 0.000 1.027 76 V CB -0.698 30.915 31.823 -0.350 0.000 0.646 76 V HN 0.366 nan 8.190 nan 0.000 0.447 77 R N -1.504 118.795 120.500 -0.335 0.000 2.092 77 R HA -0.177 4.164 4.340 0.000 0.000 0.231 77 R C 2.307 178.508 176.300 -0.165 0.000 1.119 77 R CA 1.864 57.741 56.100 -0.372 0.000 0.970 77 R CB -0.466 29.743 30.300 -0.152 0.000 0.864 77 R HN 0.659 nan 8.270 nan 0.000 0.440 78 Y N 1.523 121.730 120.300 -0.154 0.000 2.114 78 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 78 Y C 1.896 177.731 175.900 -0.109 0.000 1.143 78 Y CA 1.526 59.566 58.100 -0.099 0.000 1.135 78 Y CB -0.295 38.134 38.460 -0.052 0.000 0.980 78 Y HN -0.073 nan 8.280 nan 0.000 0.499 79 L N -0.895 120.286 121.223 -0.069 0.000 2.056 79 L HA -0.220 4.120 4.340 0.000 0.000 0.207 79 L C 2.516 179.346 176.870 -0.067 0.000 1.078 79 L CA 1.488 56.293 54.840 -0.058 0.000 0.749 79 L CB -0.737 41.367 42.059 0.074 0.000 0.901 79 L HN 0.148 nan 8.230 nan 0.000 0.433 80 S N -0.187 115.425 115.700 -0.147 0.000 2.368 80 S HA -0.201 4.270 4.470 0.000 0.000 0.225 80 S C 1.943 176.497 174.600 -0.077 0.000 1.030 80 S CA 1.467 59.608 58.200 -0.098 0.000 0.999 80 S CB -0.160 62.877 63.200 -0.273 0.000 0.844 80 S HN 0.231 nan 8.310 nan 0.000 0.459 81 K N 2.047 122.353 120.400 -0.156 0.000 2.057 81 K HA 0.004 4.324 4.320 0.000 0.000 0.207 81 K C 1.969 178.445 176.600 -0.206 0.000 1.049 81 K CA 1.537 57.744 56.287 -0.134 0.000 0.931 81 K CB -0.298 32.123 32.500 -0.132 0.000 0.714 81 K HN 0.230 nan 8.250 nan 0.000 0.440 82 K N -1.120 119.044 120.400 -0.394 0.000 2.057 82 K HA -0.109 4.211 4.320 0.000 0.000 0.206 82 K C 0.636 176.925 176.600 -0.517 0.000 1.050 82 K CA 1.223 57.171 56.287 -0.566 0.000 0.935 82 K CB -0.046 31.886 32.500 -0.946 0.000 0.715 82 K HN 0.164 nan 8.250 nan 0.000 0.439 83 Y N 1.718 121.965 120.300 -0.088 0.000 2.645 83 Y HA 0.205 4.755 4.550 0.000 0.000 0.307 83 Y C -0.304 175.598 175.900 0.003 0.000 1.151 83 Y CA -0.613 57.472 58.100 -0.024 0.000 1.291 83 Y CB -0.449 38.016 38.460 0.009 0.000 1.135 83 Y HN 0.112 nan 8.280 nan 0.000 0.523 84 N N 1.295 120.032 118.700 0.063 0.000 2.707 84 N HA -0.228 4.512 4.740 0.000 0.000 0.253 84 N C -0.034 175.526 175.510 0.082 0.000 0.998 84 N CA 1.343 54.427 53.050 0.058 0.000 0.751 84 N CB -1.532 36.986 38.487 0.051 0.000 0.920 84 N HN 0.675 nan 8.380 nan 0.000 0.539 85 I N -3.241 117.388 120.570 0.098 0.000 3.283 85 I HA 0.326 4.497 4.170 0.000 0.000 0.342 85 I C 1.042 177.251 176.117 0.154 0.000 1.510 85 I CA -0.797 60.560 61.300 0.094 0.000 1.006 85 I CB 0.086 38.137 38.000 0.086 0.000 1.596 85 I HN 0.169 nan 8.210 nan 0.000 0.509 86 C N -1.174 118.214 119.300 0.147 0.000 3.525 86 C HA 0.842 5.302 4.460 0.000 0.000 0.289 86 C C 0.909 175.979 174.990 0.134 0.000 1.496 86 C CA -0.166 58.994 59.018 0.237 0.000 1.804 86 C CB -0.648 27.232 27.740 0.235 0.000 2.708 86 C HN 0.959 nan 8.230 nan 0.000 0.642 87 G N 1.077 109.922 108.800 0.075 0.000 2.640 87 G HA2 0.037 3.998 3.960 0.000 0.000 0.686 87 G HA3 0.037 3.998 3.960 0.000 0.000 0.686 87 G C -0.512 174.422 174.900 0.058 0.000 1.229 87 G CA -0.331 44.808 45.100 0.065 0.000 0.796 87 G HN 0.435 nan 8.290 nan 0.000 0.654 88 E N -0.366 119.865 120.200 0.051 0.000 2.499 88 E HA 0.367 4.717 4.350 0.000 0.000 0.199 88 E C 0.725 177.353 176.600 0.046 0.000 1.016 88 E CA 0.451 56.876 56.400 0.043 0.000 0.933 88 E CB 0.633 30.353 29.700 0.033 0.000 1.050 88 E HN 0.911 nan 8.360 nan 0.000 0.462 89 S N -1.183 114.551 115.700 0.057 0.000 2.579 89 S HA 0.231 4.701 4.470 0.000 0.000 0.272 89 S C 0.562 175.193 174.600 0.050 0.000 1.141 89 S CA -0.909 57.322 58.200 0.051 0.000 0.843 89 S CB 1.722 64.958 63.200 0.059 0.000 1.122 89 S HN 0.015 nan 8.310 nan 0.000 0.468 90 E N 0.007 120.227 120.200 0.034 0.000 2.118 90 E HA -0.166 4.184 4.350 0.000 0.000 0.195 90 E C 1.583 178.199 176.600 0.026 0.000 0.992 90 E CA 1.278 57.696 56.400 0.030 0.000 0.804 90 E CB -0.272 29.432 29.700 0.006 0.000 0.741 90 E HN 0.511 nan 8.360 nan 0.000 0.458 91 L N 1.622 122.841 121.223 -0.006 0.000 2.072 91 L HA -0.092 4.248 4.340 0.000 0.000 0.205 91 L C 1.609 178.443 176.870 -0.061 0.000 1.079 91 L CA 1.640 56.426 54.840 -0.089 0.000 0.752 91 L CB -0.382 41.625 42.059 -0.086 0.000 0.906 91 L HN -0.030 nan 8.230 nan 0.000 0.436 92 N N -0.201 118.551 118.700 0.087 0.000 2.244 92 N HA -0.196 4.544 4.740 0.000 0.000 0.183 92 N C 1.762 177.358 175.510 0.143 0.000 1.016 92 N CA 1.164 54.327 53.050 0.187 0.000 0.866 92 N CB -0.065 38.521 38.487 0.165 0.000 0.980 92 N HN 0.529 nan 8.380 nan 0.000 0.430 93 E N -0.410 119.860 120.200 0.116 0.000 2.150 93 E HA -0.151 4.199 4.350 0.000 0.000 0.193 93 E C 1.630 178.312 176.600 0.137 0.000 0.985 93 E CA 0.582 57.060 56.400 0.130 0.000 0.814 93 E CB -0.088 29.683 29.700 0.119 0.000 0.752 93 E HN 0.308 nan 8.360 nan 0.000 0.466 94 F N 0.021 119.962 119.950 -0.016 0.000 2.113 94 F HA -0.156 4.371 4.527 0.000 0.000 0.297 94 F C 1.617 177.439 175.800 0.036 0.000 1.103 94 F CA 1.453 59.429 58.000 -0.040 0.000 1.248 94 F CB -0.538 38.349 39.000 -0.189 0.000 0.999 94 F HN 0.061 nan 8.300 nan 0.000 0.475 95 Y N 0.161 120.393 120.300 -0.113 0.000 2.165 95 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 95 Y C 2.699 178.470 175.900 -0.215 0.000 1.155 95 Y CA 0.775 58.759 58.100 -0.192 0.000 1.164 95 Y CB -0.738 37.749 38.460 0.046 0.000 0.978 95 Y HN 0.206 nan 8.280 nan 0.000 0.513 96 A N -0.207 122.613 122.820 0.000 0.000 1.933 96 A HA -0.233 4.087 4.320 0.000 0.000 0.218 96 A C 1.876 179.332 177.584 -0.212 0.000 1.175 96 A CA 1.951 53.864 52.037 -0.206 0.000 0.628 96 A CB -0.640 18.162 19.000 -0.329 0.000 0.814 96 A HN 0.427 nan 8.150 nan 0.000 0.444 97 D N -0.556 119.818 120.400 -0.044 0.000 2.097 97 D HA -0.172 4.469 4.640 0.000 0.000 0.197 97 D C 1.962 178.258 176.300 -0.006 0.000 0.984 97 D CA 1.617 55.688 54.000 0.119 0.000 0.826 97 D CB -0.320 40.533 40.800 0.089 0.000 0.973 97 D HN 0.430 nan 8.370 nan 0.000 0.460 98 M N -0.047 119.380 119.600 -0.290 0.000 2.108 98 M HA -0.167 4.313 4.480 0.000 0.000 0.261 98 M C 2.087 178.368 176.300 -0.032 0.000 1.066 98 M CA 1.313 56.458 55.300 -0.259 0.000 1.107 98 M CB -0.106 32.178 32.600 -0.527 0.000 1.356 98 M HN 0.025 nan 8.290 nan 0.000 0.406 99 I N -0.301 120.260 120.570 -0.015 0.000 2.252 99 I HA -0.273 3.897 4.170 0.000 0.000 0.245 99 I C 2.285 178.483 176.117 0.136 0.000 1.102 99 I CA 0.967 62.300 61.300 0.055 0.000 1.385 99 I CB -0.558 37.374 38.000 -0.113 0.000 1.064 99 I HN 0.305 nan 8.210 nan 0.000 0.414 100 F N 1.448 121.357 119.950 -0.069 0.000 2.171 100 F HA -0.227 4.300 4.527 0.001 0.000 0.300 100 F C 2.499 178.339 175.800 0.066 0.000 1.090 100 F CA 0.978 58.982 58.000 0.007 0.000 1.293 100 F CB -0.754 38.329 39.000 0.139 0.000 1.013 100 F HN 0.101 nan 8.300 nan 0.000 0.486 101 C N 0.441 119.735 119.300 -0.011 0.000 2.425 101 C HA -0.072 4.388 4.460 0.000 0.000 0.277 101 C C 3.114 178.094 174.990 -0.017 0.000 1.280 101 C CA 1.235 60.183 59.018 -0.117 0.000 1.744 101 C CB -1.902 25.822 27.740 -0.027 0.000 1.989 101 C HN 0.671 nan 8.230 nan 0.000 0.491 102 G N 0.119 109.010 108.800 0.152 0.000 2.402 102 G HA2 -0.131 3.830 3.960 0.000 0.000 0.216 102 G HA3 -0.131 3.830 3.960 0.000 0.000 0.216 102 G C 1.697 176.734 174.900 0.229 0.000 1.162 102 G CA 1.149 46.467 45.100 0.363 0.000 0.777 102 G HN 0.378 nan 8.290 nan 0.000 0.539 103 V N 0.716 120.791 119.914 0.267 0.000 2.287 103 V HA -0.299 3.821 4.120 0.000 0.000 0.248 103 V C 2.936 179.032 176.094 0.004 0.000 1.053 103 V CA 2.382 64.774 62.300 0.153 0.000 1.027 103 V CB -0.692 31.196 31.823 0.108 0.000 0.646 103 V HN 0.447 nan 8.190 nan 0.000 0.447 104 Q N -0.585 119.154 119.800 -0.102 0.000 2.152 104 Q HA -0.258 4.083 4.340 0.000 0.000 0.206 104 Q C 2.051 178.002 176.000 -0.082 0.000 0.985 104 Q CA 1.901 57.630 55.803 -0.124 0.000 0.863 104 Q CB -0.293 28.262 28.738 -0.304 0.000 0.904 104 Q HN 0.673 nan 8.270 nan 0.000 0.422 105 D N 0.527 120.818 120.400 -0.183 0.000 2.078 105 D HA -0.156 4.485 4.640 0.000 0.000 0.193 105 D C 1.805 177.915 176.300 -0.317 0.000 0.990 105 D CA 0.966 54.812 54.000 -0.257 0.000 0.827 105 D CB -0.208 40.373 40.800 -0.366 0.000 0.975 105 D HN 0.164 nan 8.370 nan 0.000 0.451 106 I N 0.184 120.375 120.570 -0.631 0.000 2.546 106 I HA -0.166 4.004 4.170 0.000 0.000 0.255 106 I C 2.073 178.195 176.117 0.008 0.000 1.163 106 I CA 1.325 62.326 61.300 -0.498 0.000 1.457 106 I CB -0.303 37.244 38.000 -0.756 0.000 1.092 106 I HN 0.083 nan 8.210 nan 0.000 0.434 107 H N -1.639 117.389 119.070 -0.070 0.000 2.389 107 H HA -0.237 4.320 4.556 0.000 0.000 0.299 107 H C 2.057 177.448 175.328 0.104 0.000 1.081 107 H CA 1.476 57.553 56.048 0.049 0.000 1.345 107 H CB 0.011 29.789 29.762 0.027 0.000 1.393 107 H HN 0.449 nan 8.280 nan 0.000 0.520 108 Y N 1.729 122.039 120.300 0.015 0.000 2.181 108 Y HA -0.186 4.365 4.550 0.000 0.000 0.288 108 Y C 2.323 178.192 175.900 -0.052 0.000 1.146 108 Y CA 1.588 59.647 58.100 -0.068 0.000 1.164 108 Y CB -0.027 38.384 38.460 -0.082 0.000 0.982 108 Y HN 0.021 nan 8.280 nan 0.000 0.515 109 K N -0.693 119.770 120.400 0.104 0.000 2.032 109 K HA -0.237 4.083 4.320 0.000 0.000 0.209 109 K C 1.996 178.518 176.600 -0.129 0.000 1.048 109 K CA 1.888 58.208 56.287 0.055 0.000 0.927 109 K CB -0.672 31.946 32.500 0.198 0.000 0.712 109 K HN 0.361 nan 8.250 nan 0.000 0.441 110 F N 2.721 122.522 119.950 -0.248 0.000 2.095 110 F HA -0.205 4.323 4.527 0.000 0.000 0.298 110 F C 1.601 177.138 175.800 -0.439 0.000 1.104 110 F CA 1.535 59.142 58.000 -0.655 0.000 1.232 110 F CB -0.403 38.452 39.000 -0.241 0.000 0.987 110 F HN 0.028 nan 8.300 nan 0.000 0.475 111 N N 0.547 118.883 118.700 -0.607 0.000 2.573 111 N HA -0.157 4.583 4.740 0.000 0.000 0.187 111 N C 0.770 175.929 175.510 -0.586 0.000 1.107 111 N CA 0.831 53.461 53.050 -0.699 0.000 0.918 111 N CB -0.481 37.728 38.487 -0.463 0.000 0.966 111 N HN 0.393 nan 8.380 nan 0.000 0.448 112 N N -0.353 118.018 118.700 -0.548 0.000 2.205 112 N HA 0.046 4.786 4.740 0.000 0.000 0.201 112 N C -0.851 174.487 175.510 -0.286 0.000 1.128 112 N CA 0.089 52.888 53.050 -0.419 0.000 0.867 112 N CB 0.549 38.775 38.487 -0.436 0.000 0.996 112 N HN -0.144 nan 8.380 nan 0.000 0.503 113 T N 0.883 115.218 114.554 -0.364 0.000 2.799 113 T HA 0.495 4.845 4.350 0.000 0.000 0.286 113 T C -0.741 173.862 174.700 -0.162 0.000 0.973 113 T CA -0.535 61.418 62.100 -0.246 0.000 1.035 113 T CB 0.887 69.532 68.868 -0.372 0.000 0.932 113 T HN 0.494 nan 8.240 nan 0.000 0.469 114 N N 1.523 120.200 118.700 -0.039 0.000 3.043 114 N HA 0.195 4.935 4.740 0.000 0.000 0.243 114 N C 0.208 175.763 175.510 0.075 0.000 1.347 114 N CA -0.939 52.123 53.050 0.020 0.000 0.896 114 N CB 0.406 38.886 38.487 -0.013 0.000 1.501 114 N HN 0.317 nan 8.380 nan 0.000 0.504 115 L N 0.293 121.574 121.223 0.097 0.000 1.997 115 L HA 0.027 4.367 4.340 0.000 0.000 0.216 115 L C 1.696 178.617 176.870 0.084 0.000 1.074 115 L CA 1.860 56.755 54.840 0.090 0.000 0.763 115 L CB -0.854 41.262 42.059 0.095 0.000 0.890 115 L HN 0.723 nan 8.230 nan 0.000 0.434 116 F N 0.439 120.386 119.950 -0.005 0.000 2.154 116 F HA -0.267 4.260 4.527 0.000 0.000 0.301 116 F C 2.271 178.065 175.800 -0.010 0.000 1.087 116 F CA 2.074 60.069 58.000 -0.009 0.000 1.274 116 F CB -0.160 38.830 39.000 -0.017 0.000 1.009 116 F HN 0.113 nan 8.300 nan 0.000 0.485 117 K N -0.145 120.339 120.400 0.139 0.000 2.459 117 K HA -0.026 4.294 4.320 0.000 0.000 0.193 117 K C 0.373 176.973 176.600 -0.000 0.000 1.030 117 K CA 0.555 56.881 56.287 0.064 0.000 1.026 117 K CB -0.062 32.481 32.500 0.072 0.000 0.809 117 K HN 0.334 nan 8.250 nan 0.000 0.504 118 Q N 0.543 120.336 119.800 -0.013 0.000 2.481 118 Q HA -0.186 4.154 4.340 0.000 0.000 0.272 118 Q C -0.299 175.706 176.000 0.009 0.000 1.157 118 Q CA 0.843 56.637 55.803 -0.015 0.000 0.935 118 Q CB -1.646 27.065 28.738 -0.045 0.000 1.338 118 Q HN 0.473 nan 8.270 nan 0.000 0.494 119 N N -1.448 117.266 118.700 0.024 0.000 2.234 119 N HA 0.073 4.813 4.740 0.000 0.000 0.227 119 N C 0.610 176.156 175.510 0.060 0.000 1.151 119 N CA 0.017 53.092 53.050 0.042 0.000 0.865 119 N CB 0.407 38.920 38.487 0.043 0.000 1.066 119 N HN 0.292 nan 8.380 nan 0.000 0.515 120 E N 0.404 120.628 120.200 0.041 0.000 2.047 120 E HA -0.157 4.193 4.350 0.000 0.000 0.191 120 E C 1.378 177.979 176.600 0.003 0.000 0.987 120 E CA 2.046 58.454 56.400 0.013 0.000 0.799 120 E CB -0.145 29.562 29.700 0.012 0.000 0.752 120 E HN 0.613 nan 8.360 nan 0.000 0.449 121 T N -0.756 113.802 114.554 0.008 0.000 2.833 121 T HA -0.124 4.226 4.350 0.000 0.000 0.269 121 T C 2.063 176.774 174.700 0.019 0.000 1.054 121 T CA 1.622 63.722 62.100 0.000 0.000 1.135 121 T CB -0.604 68.266 68.868 0.003 0.000 0.869 121 T HN -0.011 nan 8.240 nan 0.000 0.466 122 T N 1.407 115.991 114.554 0.050 0.000 2.737 122 T HA 0.027 4.377 4.350 0.000 0.000 0.265 122 T C 1.351 176.100 174.700 0.082 0.000 1.038 122 T CA 1.226 63.363 62.100 0.062 0.000 1.144 122 T CB -0.644 68.272 68.868 0.081 0.000 0.866 122 T HN 0.416 nan 8.240 nan 0.000 0.434 123 F N 1.837 121.775 119.950 -0.021 0.000 2.102 123 F HA -0.007 4.520 4.527 0.000 0.000 0.298 123 F C 1.905 177.685 175.800 -0.034 0.000 1.105 123 F CA 1.153 59.147 58.000 -0.011 0.000 1.239 123 F CB -0.471 38.520 39.000 -0.015 0.000 0.991 123 F HN 0.035 nan 8.300 nan 0.000 0.474 124 L N -0.125 121.049 121.223 -0.081 0.000 2.109 124 L HA -0.179 4.161 4.340 0.000 0.000 0.207 124 L C 1.800 178.594 176.870 -0.127 0.000 1.086 124 L CA 1.793 56.532 54.840 -0.169 0.000 0.760 124 L CB -0.745 41.243 42.059 -0.117 0.000 0.910 124 L HN 0.218 nan 8.230 nan 0.000 0.437 125 N N -1.448 117.209 118.700 -0.071 0.000 2.405 125 N HA -0.060 4.680 4.740 0.000 0.000 0.175 125 N C 1.219 176.705 175.510 -0.039 0.000 1.051 125 N CA 0.239 53.265 53.050 -0.041 0.000 0.899 125 N CB 0.506 38.982 38.487 -0.018 0.000 1.000 125 N HN 0.305 nan 8.380 nan 0.000 0.451 126 E N 0.740 120.912 120.200 -0.048 0.000 2.538 126 E HA 0.043 4.394 4.350 0.000 0.000 0.188 126 E C 1.022 177.596 176.600 -0.043 0.000 1.014 126 E CA 0.323 56.706 56.400 -0.028 0.000 1.140 126 E CB -0.442 29.265 29.700 0.012 0.000 1.262 126 E HN 0.128 nan 8.360 nan 0.000 0.488 127 D N 1.700 122.079 120.400 -0.035 0.000 2.087 127 D HA -0.153 4.487 4.640 0.000 0.000 0.192 127 D C 2.143 178.395 176.300 -0.080 0.000 0.993 127 D CA 0.970 54.982 54.000 0.019 0.000 0.828 127 D CB -0.195 40.648 40.800 0.072 0.000 0.968 127 D HN -0.029 nan 8.370 nan 0.000 0.448 128 L N 1.282 122.237 121.223 -0.447 0.000 2.017 128 L HA -0.088 4.253 4.340 0.000 0.000 0.208 128 L C -0.950 175.811 176.870 -0.182 0.000 1.073 128 L CA 1.973 56.561 54.840 -0.421 0.000 0.745 128 L CB -1.418 40.230 42.059 -0.685 0.000 0.894 128 L HN -0.044 nan 8.230 nan 0.000 0.432 129 P HA -0.200 nan 4.420 nan 0.000 0.216 129 P C 1.484 178.706 177.300 -0.130 0.000 1.150 129 P CA 1.505 64.597 63.100 -0.014 0.000 0.837 129 P CB -0.065 31.676 31.700 0.068 0.000 0.786 130 K N -1.158 119.114 120.400 -0.212 0.000 2.002 130 K HA -0.170 4.150 4.320 0.000 0.000 0.209 130 K C 1.921 177.934 176.600 -0.977 0.000 1.048 130 K CA 1.650 57.630 56.287 -0.512 0.000 0.930 130 K CB -0.609 31.647 32.500 -0.407 0.000 0.714 130 K HN 0.064 nan 8.250 nan 0.000 0.438 131 W N 1.076 122.001 121.300 -0.624 0.000 2.388 131 W HA -0.063 4.597 4.660 0.000 0.000 0.294 131 W C 2.488 178.734 176.519 -0.455 0.000 1.212 131 W CA 1.081 58.108 57.345 -0.530 0.000 1.271 131 W CB -0.332 29.008 29.460 -0.200 0.000 1.126 131 W HN 0.084 nan 8.180 nan 0.000 0.535 132 S N -0.194 115.384 115.700 -0.203 0.000 2.382 132 S HA -0.125 4.345 4.470 0.000 0.000 0.228 132 S C 2.092 176.380 174.600 -0.520 0.000 1.027 132 S CA 1.399 59.344 58.200 -0.425 0.000 0.991 132 S CB -0.948 61.504 63.200 -1.247 0.000 0.823 132 S HN 0.433 nan 8.310 nan 0.000 0.469 133 G N 0.266 108.827 108.800 -0.399 0.000 2.408 133 G HA2 -0.174 3.787 3.960 0.000 0.000 0.217 133 G HA3 -0.174 3.787 3.960 0.000 0.000 0.217 133 G C 1.084 175.955 174.900 -0.048 0.000 1.150 133 G CA 0.582 45.660 45.100 -0.036 0.000 0.776 133 G HN 0.455 nan 8.290 nan 0.000 0.542 134 Y N 0.356 120.511 120.300 -0.242 0.000 2.145 134 Y HA 0.018 4.568 4.550 0.000 0.000 0.286 134 Y C 2.540 178.352 175.900 -0.147 0.000 1.145 134 Y CA 0.377 58.278 58.100 -0.331 0.000 1.148 134 Y CB -1.093 36.943 38.460 -0.706 0.000 0.981 134 Y HN 0.258 nan 8.280 nan 0.000 0.507 135 F N -0.183 119.904 119.950 0.228 0.000 2.234 135 F HA -0.155 4.373 4.527 0.000 0.000 0.299 135 F C 2.393 178.335 175.800 0.236 0.000 1.087 135 F CA 1.016 59.182 58.000 0.277 0.000 1.340 135 F CB -0.148 39.016 39.000 0.273 0.000 1.031 135 F HN 0.026 nan 8.300 nan 0.000 0.500 136 E N 1.437 121.820 120.200 0.305 0.000 2.051 136 E HA -0.238 4.112 4.350 0.000 0.000 0.192 136 E C 2.027 178.730 176.600 0.171 0.000 0.991 136 E CA 1.514 58.052 56.400 0.229 0.000 0.799 136 E CB -0.208 29.688 29.700 0.327 0.000 0.748 136 E HN 0.246 nan 8.360 nan 0.000 0.449 137 K N -0.259 120.239 120.400 0.164 0.000 2.147 137 K HA -0.099 4.221 4.320 0.000 0.000 0.205 137 K C 2.107 178.771 176.600 0.106 0.000 1.049 137 K CA 1.192 57.548 56.287 0.115 0.000 0.936 137 K CB -0.140 32.422 32.500 0.103 0.000 0.722 137 K HN 0.194 nan 8.250 nan 0.000 0.446 138 L N 0.634 121.959 121.223 0.170 0.000 2.072 138 L HA -0.139 4.202 4.340 0.000 0.000 0.205 138 L C 2.387 179.321 176.870 0.107 0.000 1.079 138 L CA 0.829 55.775 54.840 0.178 0.000 0.752 138 L CB -0.288 41.980 42.059 0.348 0.000 0.906 138 L HN 0.228 nan 8.230 nan 0.000 0.436 139 L N -0.072 121.180 121.223 0.047 0.000 2.046 139 L HA -0.266 4.074 4.340 0.000 0.000 0.208 139 L C 2.716 179.529 176.870 -0.095 0.000 1.077 139 L CA 1.428 56.146 54.840 -0.204 0.000 0.747 139 L CB -0.302 41.577 42.059 -0.301 0.000 0.896 139 L HN 0.263 nan 8.230 nan 0.000 0.432 140 K N 0.195 120.587 120.400 -0.014 0.000 2.097 140 K HA -0.200 4.121 4.320 0.000 0.000 0.206 140 K C 2.062 178.671 176.600 0.014 0.000 1.049 140 K CA 1.271 57.561 56.287 0.005 0.000 0.933 140 K CB 0.096 32.615 32.500 0.033 0.000 0.717 140 K HN 0.174 nan 8.250 nan 0.000 0.442 141 K N 0.235 120.645 120.400 0.017 0.000 2.280 141 K HA -0.117 4.203 4.320 0.000 0.000 0.202 141 K C 0.917 177.534 176.600 0.029 0.000 1.047 141 K CA 0.907 57.218 56.287 0.039 0.000 0.942 141 K CB -0.068 32.439 32.500 0.012 0.000 0.739 141 K HN 0.061 nan 8.250 nan 0.000 0.457 142 N N 1.217 119.844 118.700 -0.121 0.000 2.466 142 N HA -0.052 4.689 4.740 0.000 0.000 0.251 142 N C -1.235 173.887 175.510 -0.647 0.000 1.164 142 N CA -0.176 52.630 53.050 -0.406 0.000 0.888 142 N CB -0.463 37.869 38.487 -0.258 0.000 1.177 142 N HN 0.163 nan 8.380 nan 0.000 0.498 143 H N -1.858 117.186 119.070 -0.043 0.000 1.968 143 H HA -0.154 4.402 4.556 0.000 0.000 0.286 143 H C 0.083 175.351 175.328 -0.100 0.000 0.738 143 H CA 0.938 56.952 56.048 -0.057 0.000 0.958 143 H CB -1.561 28.177 29.762 -0.041 0.000 1.448 143 H HN 0.143 nan 8.280 nan 0.000 0.242 144 T N 2.031 116.532 114.554 -0.089 0.000 3.057 144 T HA -0.041 4.310 4.350 0.000 0.000 0.254 144 T C 1.834 176.419 174.700 -0.193 0.000 1.094 144 T CA 0.403 62.366 62.100 -0.228 0.000 1.088 144 T CB 0.156 68.862 68.868 -0.270 0.000 0.934 144 T HN 0.525 nan 8.240 nan 0.000 0.497 145 N N 2.362 121.012 118.700 -0.083 0.000 2.272 145 N HA -0.082 4.658 4.740 0.000 0.000 0.185 145 N C 1.587 177.057 175.510 -0.067 0.000 1.014 145 N CA 0.711 53.720 53.050 -0.067 0.000 0.870 145 N CB -0.279 38.192 38.487 -0.027 0.000 0.975 145 N HN 0.462 nan 8.380 nan 0.000 0.433 146 N N 1.304 119.979 118.700 -0.041 0.000 1.997 146 N HA -0.153 4.588 4.740 0.000 0.000 0.198 146 N C 0.713 176.180 175.510 -0.072 0.000 1.063 146 N CA 1.053 54.087 53.050 -0.028 0.000 0.860 146 N CB -0.546 37.956 38.487 0.024 0.000 1.063 146 N HN 0.226 nan 8.380 nan 0.000 0.424 147 N N 1.302 119.929 118.700 -0.123 0.000 2.918 147 N HA 0.126 4.866 4.740 0.000 0.000 0.270 147 N C 0.013 175.343 175.510 -0.301 0.000 1.536 147 N CA -0.207 52.748 53.050 -0.159 0.000 0.877 147 N CB -0.028 38.388 38.487 -0.118 0.000 1.190 147 N HN 0.074 nan 8.380 nan 0.000 0.492 148 N N 1.178 119.704 118.700 -0.291 0.000 2.111 148 N HA -0.264 4.476 4.740 0.000 0.000 0.197 148 N C 0.976 176.134 175.510 -0.586 0.000 1.011 148 N CA 1.563 54.358 53.050 -0.425 0.000 0.880 148 N CB -0.065 38.293 38.487 -0.216 0.000 1.031 148 N HN 0.622 nan 8.380 nan 0.000 0.444 149 D N 0.515 120.710 120.400 -0.342 0.000 2.228 149 D HA -0.094 4.546 4.640 0.000 0.000 0.203 149 D C -0.164 175.813 176.300 -0.539 0.000 0.988 149 D CA 1.219 55.061 54.000 -0.264 0.000 0.864 149 D CB 0.137 40.865 40.800 -0.120 0.000 0.928 149 D HN 0.279 nan 8.370 nan 0.000 0.469 150 K N -0.379 119.560 120.400 -0.769 0.000 2.182 150 K HA 0.351 4.671 4.320 0.000 0.000 0.262 150 K C -1.263 174.496 176.600 -1.400 0.000 0.957 150 K CA -0.681 54.915 56.287 -1.151 0.000 0.842 150 K CB 1.621 33.731 32.500 -0.650 0.000 1.099 150 K HN -0.007 nan 8.250 nan 0.000 0.438 151 Y N 2.084 121.479 120.300 -1.508 0.000 2.332 151 Y HA 0.335 4.885 4.550 0.000 0.000 0.326 151 Y C -1.007 174.495 175.900 -0.665 0.000 0.978 151 Y CA -0.700 56.901 58.100 -0.832 0.000 1.205 151 Y CB 0.990 39.129 38.460 -0.535 0.000 1.131 151 Y HN 0.474 nan 8.280 nan 0.000 0.462 152 Y N 1.632 121.908 120.300 -0.040 0.000 2.477 152 Y HA 0.308 4.859 4.550 0.000 0.000 0.347 152 Y C 0.083 175.947 175.900 -0.060 0.000 0.981 152 Y CA -1.162 56.969 58.100 0.052 0.000 1.033 152 Y CB 1.424 39.904 38.460 0.034 0.000 1.245 152 Y HN 0.493 nan 8.280 nan 0.000 0.455 153 F N 0.417 120.493 119.950 0.211 0.000 2.293 153 F HA 0.039 4.567 4.527 0.000 0.000 0.297 153 F C 0.490 176.299 175.800 0.016 0.000 1.089 153 F CA 0.626 58.660 58.000 0.056 0.000 1.377 153 F CB 0.287 39.287 39.000 -0.001 0.000 1.051 153 F HN 0.076 nan 8.300 nan 0.000 0.511 154 V N -0.522 119.524 119.914 0.220 0.000 2.540 154 V HA 0.676 4.797 4.120 0.000 0.000 0.302 154 V C 0.524 176.661 176.094 0.071 0.000 1.035 154 V CA -0.782 61.592 62.300 0.123 0.000 0.873 154 V CB 0.656 32.547 31.823 0.114 0.000 0.992 154 V HN 0.469 nan 8.190 nan 0.000 0.428 155 G N 5.100 113.935 108.800 0.059 0.000 2.578 155 G HA2 -0.299 3.661 3.960 0.000 0.000 0.284 155 G HA3 -0.299 3.661 3.960 0.000 0.000 0.284 155 G C 0.102 175.014 174.900 0.019 0.000 1.283 155 G CA 0.794 45.916 45.100 0.036 0.000 0.944 155 G HN 0.894 nan 8.290 nan 0.000 0.558 156 N N 1.333 120.029 118.700 -0.008 0.000 2.338 156 N HA 0.375 5.115 4.740 0.000 0.000 0.251 156 N C -0.368 175.024 175.510 -0.197 0.000 1.199 156 N CA -0.093 52.975 53.050 0.031 0.000 0.879 156 N CB 0.631 39.153 38.487 0.059 0.000 1.159 156 N HN 0.491 nan 8.380 nan 0.000 0.514 157 N N -0.337 118.052 118.700 -0.518 0.000 2.416 157 N HA 0.346 5.086 4.740 0.000 0.000 0.276 157 N C -1.551 173.383 175.510 -0.960 0.000 1.261 157 N CA -0.721 51.871 53.050 -0.764 0.000 0.790 157 N CB 1.939 40.264 38.487 -0.270 0.000 1.554 157 N HN -0.007 nan 8.380 nan 0.000 0.481 158 L N 1.211 121.961 121.223 -0.789 0.000 2.453 158 L HA 0.395 4.735 4.340 0.000 0.000 0.272 158 L C -0.065 176.700 176.870 -0.174 0.000 1.182 158 L CA 0.373 55.024 54.840 -0.315 0.000 0.858 158 L CB 0.165 42.166 42.059 -0.097 0.000 1.120 158 L HN 0.800 nan 8.230 nan 0.000 0.474 159 T N 0.200 114.697 114.554 -0.095 0.000 2.926 159 T HA 0.280 4.630 4.350 0.000 0.000 0.289 159 T C 0.709 175.335 174.700 -0.123 0.000 1.054 159 T CA -0.144 61.900 62.100 -0.093 0.000 1.015 159 T CB 0.905 69.685 68.868 -0.147 0.000 1.167 159 T HN 0.586 nan 8.240 nan 0.000 0.526 160 Y N 0.114 120.326 120.300 -0.148 0.000 2.384 160 Y HA 0.185 4.736 4.550 0.000 0.000 0.289 160 Y C 2.389 178.161 175.900 -0.213 0.000 1.152 160 Y CA 0.613 58.580 58.100 -0.221 0.000 1.258 160 Y CB -1.183 37.103 38.460 -0.291 0.000 0.979 160 Y HN 0.692 nan 8.280 nan 0.000 0.549 161 A N 1.075 123.502 122.820 -0.655 0.000 1.930 161 A HA -0.178 4.142 4.320 0.000 0.000 0.217 161 A C 1.926 179.385 177.584 -0.209 0.000 1.175 161 A CA 1.741 53.490 52.037 -0.481 0.000 0.627 161 A CB -0.698 18.008 19.000 -0.490 0.000 0.815 161 A HN 0.559 nan 8.150 nan 0.000 0.443 162 D N 0.175 120.594 120.400 0.032 0.000 2.117 162 D HA -0.109 4.531 4.640 0.000 0.000 0.197 162 D C 1.961 178.426 176.300 0.275 0.000 0.987 162 D CA 1.135 55.364 54.000 0.382 0.000 0.829 162 D CB -0.238 40.844 40.800 0.469 0.000 0.961 162 D HN 0.453 nan 8.370 nan 0.000 0.460 163 L N 0.789 122.060 121.223 0.079 0.000 2.141 163 L HA -0.093 4.248 4.340 0.000 0.000 0.209 163 L C 2.626 179.571 176.870 0.126 0.000 1.094 163 L CA 0.749 55.644 54.840 0.092 0.000 0.763 163 L CB -0.384 41.653 42.059 -0.035 0.000 0.908 163 L HN -0.041 nan 8.230 nan 0.000 0.437 164 A N -0.116 122.710 122.820 0.010 0.000 1.873 164 A HA -0.132 4.189 4.320 0.000 0.000 0.215 164 A C 2.328 179.888 177.584 -0.041 0.000 1.186 164 A CA 1.602 53.643 52.037 0.007 0.000 0.616 164 A CB -0.749 18.265 19.000 0.024 0.000 0.823 164 A HN 0.171 nan 8.150 nan 0.000 0.442 165 V N -0.929 118.912 119.914 -0.122 0.000 2.343 165 V HA -0.233 3.887 4.120 0.000 0.000 0.247 165 V C 2.284 178.423 176.094 0.076 0.000 1.051 165 V CA 2.093 64.264 62.300 -0.216 0.000 1.036 165 V CB -0.999 30.541 31.823 -0.471 0.000 0.654 165 V HN 0.649 nan 8.190 nan 0.000 0.451 166 F N 2.290 122.307 119.950 0.112 0.000 2.069 166 F HA -0.253 4.274 4.527 0.000 0.000 0.298 166 F C 2.277 178.117 175.800 0.067 0.000 1.113 166 F CA 2.354 60.442 58.000 0.147 0.000 1.214 166 F CB -0.694 38.382 39.000 0.127 0.000 0.978 166 F HN 0.251 nan 8.300 nan 0.000 0.474 167 N N 0.477 119.083 118.700 -0.157 0.000 2.205 167 N HA -0.217 4.523 4.740 0.000 0.000 0.186 167 N C 1.802 177.085 175.510 -0.379 0.000 1.015 167 N CA 1.522 54.410 53.050 -0.271 0.000 0.862 167 N CB -0.463 38.019 38.487 -0.007 0.000 0.986 167 N HN 0.446 nan 8.380 nan 0.000 0.429 168 L N -0.371 120.600 121.223 -0.419 0.000 1.976 168 L HA -0.122 4.218 4.340 0.000 0.000 0.209 168 L C 1.568 178.050 176.870 -0.647 0.000 1.071 168 L CA 1.783 56.200 54.840 -0.706 0.000 0.746 168 L CB -1.169 40.514 42.059 -0.626 0.000 0.890 168 L HN 0.235 nan 8.230 nan 0.000 0.432 169 Y N -0.333 119.744 120.300 -0.371 0.000 2.373 169 Y HA -0.175 4.375 4.550 0.000 0.000 0.293 169 Y C 2.425 178.119 175.900 -0.344 0.000 1.129 169 Y CA 1.505 59.425 58.100 -0.300 0.000 1.226 169 Y CB -0.475 37.872 38.460 -0.189 0.000 1.000 169 Y HN 0.397 nan 8.280 nan 0.000 0.549 170 D N -0.053 120.125 120.400 -0.370 0.000 2.117 170 D HA -0.202 4.438 4.640 0.000 0.000 0.197 170 D C 1.852 178.001 176.300 -0.251 0.000 0.987 170 D CA 1.557 55.319 54.000 -0.396 0.000 0.829 170 D CB -0.135 40.235 40.800 -0.717 0.000 0.961 170 D HN 0.219 nan 8.370 nan 0.000 0.460 171 D N -0.478 119.763 120.400 -0.265 0.000 2.097 171 D HA -0.098 4.542 4.640 0.000 0.000 0.197 171 D C 2.178 178.274 176.300 -0.340 0.000 0.984 171 D CA 0.833 54.742 54.000 -0.152 0.000 0.826 171 D CB -0.239 40.581 40.800 0.034 0.000 0.973 171 D HN 0.323 nan 8.370 nan 0.000 0.460 172 I N 0.510 120.665 120.570 -0.691 0.000 2.163 172 I HA -0.238 3.933 4.170 0.000 0.000 0.243 172 I C 2.272 178.193 176.117 -0.326 0.000 1.085 172 I CA 1.240 61.951 61.300 -0.982 0.000 1.347 172 I CB -0.348 37.251 38.000 -0.669 0.000 1.044 172 I HN 0.089 nan 8.210 nan 0.000 0.408 173 E N 0.220 120.319 120.200 -0.167 0.000 2.209 173 E HA -0.238 4.112 4.350 0.000 0.000 0.196 173 E C 2.067 178.641 176.600 -0.044 0.000 0.993 173 E CA 1.856 58.230 56.400 -0.043 0.000 0.819 173 E CB -0.141 29.545 29.700 -0.023 0.000 0.745 173 E HN 0.633 nan 8.360 nan 0.000 0.477 174 T N -1.152 113.357 114.554 -0.075 0.000 2.962 174 T HA -0.126 4.224 4.350 0.000 0.000 0.270 174 T C 1.756 176.405 174.700 -0.084 0.000 1.088 174 T CA 1.216 63.281 62.100 -0.059 0.000 1.127 174 T CB 0.125 68.964 68.868 -0.049 0.000 0.883 174 T HN 0.028 nan 8.240 nan 0.000 0.493 175 K N -1.066 119.262 120.400 -0.119 0.000 2.403 175 K HA 0.256 4.576 4.320 0.000 0.000 0.199 175 K C -0.520 175.865 176.600 -0.358 0.000 1.199 175 K CA -0.265 55.844 56.287 -0.298 0.000 0.924 175 K CB 0.716 32.951 32.500 -0.441 0.000 1.137 175 K HN 0.448 nan 8.250 nan 0.000 0.510 176 Y N 1.345 121.716 120.300 0.119 0.000 2.509 176 Y HA 0.375 4.925 4.550 0.000 0.000 0.341 176 Y C -2.224 173.725 175.900 0.081 0.000 1.038 176 Y CA -3.037 55.137 58.100 0.123 0.000 1.089 176 Y CB 1.366 39.951 38.460 0.209 0.000 1.241 176 Y HN -0.004 nan 8.280 nan 0.000 0.468 177 P HA -0.064 nan 4.420 nan 0.000 0.267 177 P C -0.904 176.482 177.300 0.143 0.000 1.195 177 P CA 0.313 63.508 63.100 0.160 0.000 0.773 177 P CB 0.432 32.215 31.700 0.137 0.000 0.837 178 S N 0.821 116.583 115.700 0.104 0.000 2.455 178 S HA 0.129 4.600 4.470 0.000 0.000 0.278 178 S C 1.106 175.769 174.600 0.105 0.000 1.216 178 S CA -0.089 58.171 58.200 0.099 0.000 1.055 178 S CB -0.190 63.052 63.200 0.070 0.000 0.939 178 S HN 0.526 nan 8.310 nan 0.000 0.494 179 S N 2.985 118.766 115.700 0.136 0.000 2.523 179 S HA 0.178 4.648 4.470 0.000 0.000 0.217 179 S C 1.288 176.020 174.600 0.220 0.000 0.996 179 S CA -0.310 57.985 58.200 0.159 0.000 0.921 179 S CB -0.359 62.942 63.200 0.169 0.000 0.829 179 S HN 0.604 nan 8.310 nan 0.000 0.495 180 L N 1.600 122.922 121.223 0.165 0.000 2.447 180 L HA -0.042 4.299 4.340 0.000 0.000 0.225 180 L C 2.597 179.562 176.870 0.158 0.000 1.148 180 L CA 1.084 56.026 54.840 0.169 0.000 0.808 180 L CB -0.516 41.540 42.059 -0.005 0.000 0.928 180 L HN 0.426 nan 8.230 nan 0.000 0.448 181 K N 0.840 121.297 120.400 0.095 0.000 2.127 181 K HA -0.213 4.107 4.320 0.000 0.000 0.208 181 K C 1.300 177.874 176.600 -0.043 0.000 1.047 181 K CA 1.643 57.945 56.287 0.024 0.000 0.927 181 K CB 0.031 32.541 32.500 0.016 0.000 0.716 181 K HN 0.425 nan 8.250 nan 0.000 0.450 182 N N -0.198 118.441 118.700 -0.102 0.000 2.322 182 N HA 0.008 4.748 4.740 0.000 0.000 0.194 182 N C -0.790 174.233 175.510 -0.812 0.000 1.126 182 N CA 0.464 53.247 53.050 -0.445 0.000 0.845 182 N CB 0.421 38.553 38.487 -0.591 0.000 0.976 182 N HN 0.066 nan 8.380 nan 0.000 0.475 183 F N -0.054 119.872 119.950 -0.040 0.000 2.691 183 F HA 0.370 4.898 4.527 0.000 0.000 0.371 183 F C -1.790 173.974 175.800 -0.060 0.000 1.159 183 F CA -2.028 55.946 58.000 -0.044 0.000 1.174 183 F CB 1.948 40.920 39.000 -0.048 0.000 1.419 183 F HN -0.210 nan 8.300 nan 0.000 0.514 184 P HA -0.235 nan 4.420 nan 0.000 0.213 184 P C 1.831 179.122 177.300 -0.015 0.000 1.176 184 P CA 1.482 64.581 63.100 -0.001 0.000 0.919 184 P CB 0.332 32.027 31.700 -0.008 0.000 0.791 185 L N -1.847 119.387 121.223 0.018 0.000 2.012 185 L HA -0.180 4.161 4.340 0.000 0.000 0.210 185 L C 2.476 179.302 176.870 -0.074 0.000 1.073 185 L CA 1.694 56.533 54.840 -0.002 0.000 0.748 185 L CB -1.811 40.277 42.059 0.048 0.000 0.891 185 L HN -0.051 nan 8.230 nan 0.000 0.431 186 L N -0.213 121.004 121.223 -0.011 0.000 2.012 186 L HA -0.239 4.101 4.340 0.000 0.000 0.210 186 L C 2.597 179.421 176.870 -0.077 0.000 1.073 186 L CA 1.864 56.674 54.840 -0.049 0.000 0.748 186 L CB -0.735 41.284 42.059 -0.066 0.000 0.891 186 L HN 0.297 nan 8.230 nan 0.000 0.431 187 K N -0.860 119.501 120.400 -0.064 0.000 2.063 187 K HA -0.197 4.123 4.320 0.000 0.000 0.208 187 K C 1.932 178.463 176.600 -0.115 0.000 1.048 187 K CA 1.462 57.708 56.287 -0.068 0.000 0.928 187 K CB -0.214 32.267 32.500 -0.032 0.000 0.713 187 K HN 0.436 nan 8.250 nan 0.000 0.442 188 A N 1.343 124.024 122.820 -0.231 0.000 1.873 188 A HA -0.222 4.098 4.320 0.000 0.000 0.215 188 A C 2.190 179.429 177.584 -0.574 0.000 1.186 188 A CA 1.660 53.406 52.037 -0.485 0.000 0.616 188 A CB -1.045 17.463 19.000 -0.821 0.000 0.823 188 A HN 0.586 nan 8.150 nan 0.000 0.442 189 H N 0.677 119.405 119.070 -0.570 0.000 2.319 189 H HA -0.141 4.415 4.556 0.000 0.000 0.297 189 H C 1.742 177.072 175.328 0.003 0.000 1.097 189 H CA 2.028 57.917 56.048 -0.265 0.000 1.285 189 H CB -0.230 29.438 29.762 -0.157 0.000 1.368 189 H HN 0.430 nan 8.280 nan 0.000 0.495 190 N N 0.875 119.676 118.700 0.167 0.000 2.120 190 N HA -0.123 4.617 4.740 0.000 0.000 0.188 190 N C 1.956 177.536 175.510 0.117 0.000 1.024 190 N CA 1.135 54.346 53.050 0.269 0.000 0.852 190 N CB -0.252 38.390 38.487 0.259 0.000 1.003 190 N HN 0.616 nan 8.380 nan 0.000 0.424 191 E N 0.284 120.499 120.200 0.024 0.000 2.051 191 E HA -0.171 4.180 4.350 0.000 0.000 0.192 191 E C 1.757 178.334 176.600 -0.038 0.000 0.991 191 E CA 0.714 57.115 56.400 0.001 0.000 0.799 191 E CB -0.279 29.408 29.700 -0.021 0.000 0.748 191 E HN 0.262 nan 8.360 nan 0.000 0.449 192 F N 2.095 121.919 119.950 -0.211 0.000 2.065 192 F HA -0.255 4.272 4.527 0.000 0.000 0.298 192 F C 2.046 177.715 175.800 -0.218 0.000 1.112 192 F CA 1.357 59.240 58.000 -0.195 0.000 1.212 192 F CB -0.203 38.669 39.000 -0.214 0.000 0.975 192 F HN -0.080 nan 8.300 nan 0.000 0.476 193 I N 0.829 121.093 120.570 -0.509 0.000 2.226 193 I HA -0.261 3.909 4.170 0.000 0.000 0.245 193 I C 2.744 178.451 176.117 -0.683 0.000 1.100 193 I CA 1.787 62.688 61.300 -0.666 0.000 1.374 193 I CB -1.930 35.750 38.000 -0.532 0.000 1.057 193 I HN 0.401 nan 8.210 nan 0.000 0.413 194 S N 0.537 115.870 115.700 -0.611 0.000 2.402 194 S HA -0.150 4.320 4.470 0.000 0.000 0.229 194 S C 1.526 175.971 174.600 -0.258 0.000 1.021 194 S CA 1.224 59.131 58.200 -0.488 0.000 0.974 194 S CB -0.955 62.180 63.200 -0.109 0.000 0.800 194 S HN 0.537 nan 8.310 nan 0.000 0.484 195 N N 0.756 119.315 118.700 -0.235 0.000 2.461 195 N HA 0.277 5.017 4.740 0.000 0.000 0.188 195 N C -0.472 174.925 175.510 -0.188 0.000 1.134 195 N CA -0.179 52.776 53.050 -0.159 0.000 0.878 195 N CB -0.140 38.286 38.487 -0.101 0.000 0.972 195 N HN 0.394 nan 8.380 nan 0.000 0.456 196 L N 1.521 122.577 121.223 -0.278 0.000 2.455 196 L HA 0.058 4.398 4.340 0.000 0.000 0.272 196 L C -1.224 175.575 176.870 -0.120 0.000 1.174 196 L CA -1.377 53.328 54.840 -0.224 0.000 0.869 196 L CB 0.553 42.477 42.059 -0.225 0.000 1.130 196 L HN -0.128 nan 8.230 nan 0.000 0.474 197 P HA -0.267 nan 4.420 nan 0.000 0.216 197 P C 0.878 178.151 177.300 -0.044 0.000 1.151 197 P CA 1.879 64.942 63.100 -0.061 0.000 0.953 197 P CB 0.065 31.726 31.700 -0.064 0.000 0.789 198 N N -1.381 117.283 118.700 -0.060 0.000 2.104 198 N HA -0.140 4.600 4.740 0.000 0.000 0.190 198 N C 1.560 177.097 175.510 0.046 0.000 1.024 198 N CA 0.763 53.796 53.050 -0.027 0.000 0.853 198 N CB -0.332 38.097 38.487 -0.097 0.000 1.008 198 N HN 0.050 nan 8.380 nan 0.000 0.424 199 I N 1.582 122.168 120.570 0.027 0.000 2.233 199 I HA -0.187 3.983 4.170 0.000 0.000 0.243 199 I C 2.340 178.498 176.117 0.068 0.000 1.093 199 I CA 1.225 62.556 61.300 0.050 0.000 1.380 199 I CB -1.037 36.902 38.000 -0.102 0.000 1.067 199 I HN 0.117 nan 8.210 nan 0.000 0.413 200 K N 1.074 121.468 120.400 -0.010 0.000 2.063 200 K HA -0.234 4.086 4.320 0.000 0.000 0.208 200 K C 1.982 178.596 176.600 0.024 0.000 1.048 200 K CA 1.854 58.138 56.287 -0.006 0.000 0.928 200 K CB -0.146 32.333 32.500 -0.036 0.000 0.713 200 K HN 0.343 nan 8.250 nan 0.000 0.442 201 N N -0.844 117.878 118.700 0.036 0.000 2.106 201 N HA -0.218 4.522 4.740 0.000 0.000 0.188 201 N C 1.963 177.511 175.510 0.064 0.000 1.029 201 N CA 1.005 54.077 53.050 0.038 0.000 0.848 201 N CB -0.150 38.358 38.487 0.036 0.000 1.007 201 N HN 0.211 nan 8.380 nan 0.000 0.423 202 Y N 2.125 122.433 120.300 0.014 0.000 2.053 202 Y HA -0.219 4.331 4.550 0.000 0.000 0.277 202 Y C 2.087 178.017 175.900 0.049 0.000 1.159 202 Y CA 1.699 59.823 58.100 0.039 0.000 1.125 202 Y CB -0.616 37.882 38.460 0.064 0.000 0.969 202 Y HN 0.090 nan 8.280 nan 0.000 0.492 203 I N -0.434 120.072 120.570 -0.107 0.000 2.118 203 I HA -0.417 3.754 4.170 0.000 0.000 0.241 203 I C 2.204 178.222 176.117 -0.164 0.000 1.070 203 I CA 2.151 63.356 61.300 -0.158 0.000 1.327 203 I CB -1.017 37.021 38.000 0.063 0.000 1.034 203 I HN 0.245 nan 8.210 nan 0.000 0.405 204 T N 0.794 115.298 114.554 -0.084 0.000 2.849 204 T HA -0.131 4.220 4.350 0.000 0.000 0.270 204 T C 1.573 176.218 174.700 -0.091 0.000 1.066 204 T CA 1.321 63.382 62.100 -0.064 0.000 1.130 204 T CB -0.293 68.556 68.868 -0.032 0.000 0.864 204 T HN 0.352 nan 8.240 nan 0.000 0.481 205 N N 0.985 119.603 118.700 -0.136 0.000 2.409 205 N HA 0.021 4.761 4.740 0.000 0.000 0.174 205 N C 0.846 176.258 175.510 -0.163 0.000 1.037 205 N CA 0.135 53.111 53.050 -0.123 0.000 0.898 205 N CB 0.031 38.466 38.487 -0.086 0.000 1.010 205 N HN 0.612 nan 8.380 nan 0.000 0.445 206 R N 1.649 121.974 120.500 -0.292 0.000 2.543 206 R HA 0.190 4.530 4.340 0.000 0.000 0.277 206 R C 0.212 176.438 176.300 -0.123 0.000 1.074 206 R CA -0.293 55.657 56.100 -0.249 0.000 1.076 206 R CB 1.087 31.137 30.300 -0.417 0.000 0.993 206 R HN -0.140 nan 8.270 nan 0.000 0.459 207 K N 2.115 122.476 120.400 -0.065 0.000 2.202 207 K HA 0.017 4.337 4.320 0.000 0.000 0.264 207 K C -0.554 176.035 176.600 -0.018 0.000 1.010 207 K CA -0.286 55.982 56.287 -0.032 0.000 0.940 207 K CB 0.735 33.229 32.500 -0.011 0.000 0.983 207 K HN 0.638 nan 8.250 nan 0.000 0.475 208 E N 1.463 121.657 120.200 -0.011 0.000 2.299 208 E HA 0.060 4.410 4.350 0.000 0.000 0.272 208 E C -0.874 175.734 176.600 0.013 0.000 1.043 208 E CA 0.026 56.424 56.400 -0.004 0.000 0.895 208 E CB 1.194 30.889 29.700 -0.008 0.000 1.011 208 E HN 0.369 nan 8.360 nan 0.000 0.432 209 S N 1.855 117.569 115.700 0.024 0.000 2.501 209 S HA 0.149 4.619 4.470 0.000 0.000 0.301 209 S C 1.140 175.752 174.600 0.021 0.000 1.096 209 S CA -0.812 57.419 58.200 0.051 0.000 1.063 209 S CB 1.866 65.120 63.200 0.090 0.000 1.042 209 S HN 0.344 nan 8.310 nan 0.000 0.494 210 V N 1.658 121.591 119.914 0.030 0.000 2.548 210 V HA -0.012 4.109 4.120 0.000 0.000 0.249 210 V C -0.177 175.706 176.094 -0.352 0.000 1.055 210 V CA 1.482 63.699 62.300 -0.137 0.000 1.065 210 V CB -0.709 31.064 31.823 -0.084 0.000 0.681 210 V HN 0.730 nan 8.190 nan 0.000 0.462 211 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 211 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 211 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 211 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 211 Y HN 0.000 nan 8.280 nan 0.000 0.758