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 2dio_1_A DATA FIRST_RESID 15 DATA SEQUENCE KVQELSVYEI NELDRHSPKI LKNAFSLXFG LGDLVPFTNK LYTGDLKKRV DATA SEQUENCE GITAGLCVVI EHVPEKKGER FEATYSFYFG DYGHLSVQGP YLTYEDSFLA DATA SEQUENCE ITGGAGIFEG AYGQVKLQQL VYPTKLFYTF YLKGLANDLP LELTGTPVPP DATA SEQUENCE SKDIEPAPEA KALEPSGVIS NYTN 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.576 176.600 -0.040 0.000 0.988 15 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 15 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 16 V N 5.011 124.912 119.914 -0.021 0.000 2.479 16 V HA 0.154 4.274 4.120 -0.000 0.000 0.281 16 V C 0.069 176.162 176.094 -0.001 0.000 1.031 16 V CA 0.279 62.575 62.300 -0.006 0.000 1.038 16 V CB 0.629 32.484 31.823 0.053 0.000 0.981 16 V HN 0.185 nan 8.190 nan 0.000 0.478 17 Q N 4.087 123.871 119.800 -0.026 0.000 2.372 17 Q HA 0.332 4.671 4.340 -0.000 0.000 0.259 17 Q C 0.016 175.991 176.000 -0.042 0.000 0.993 17 Q CA -0.344 55.437 55.803 -0.037 0.000 0.854 17 Q CB 1.914 30.611 28.738 -0.069 0.000 1.231 17 Q HN 0.895 nan 8.270 nan 0.000 0.462 18 E N 3.338 123.518 120.200 -0.034 0.000 2.259 18 E HA 0.383 4.733 4.350 -0.000 0.000 0.281 18 E C -1.289 175.249 176.600 -0.103 0.000 1.027 18 E CA -0.688 55.654 56.400 -0.098 0.000 0.838 18 E CB 0.920 30.562 29.700 -0.097 0.000 1.066 18 E HN 0.298 nan 8.360 nan 0.000 0.401 19 L N 3.111 124.258 121.223 -0.127 0.000 2.376 19 L HA 0.433 4.773 4.340 -0.000 0.000 0.275 19 L C -1.385 175.452 176.870 -0.054 0.000 0.987 19 L CA -0.249 54.542 54.840 -0.082 0.000 0.828 19 L CB 2.141 44.111 42.059 -0.148 0.000 1.249 19 L HN 0.579 nan 8.230 nan 0.000 0.409 20 S N 3.645 119.311 115.700 -0.057 0.000 2.501 20 S HA 0.926 5.395 4.470 -0.000 0.000 0.301 20 S C -0.861 173.720 174.600 -0.032 0.000 1.096 20 S CA -0.475 57.607 58.200 -0.197 0.000 1.063 20 S CB 1.792 64.869 63.200 -0.206 0.000 1.042 20 S HN 0.684 nan 8.310 nan 0.000 0.494 21 V N 0.483 120.328 119.914 -0.115 0.000 3.049 21 V HA 0.650 4.770 4.120 -0.000 0.000 0.309 21 V C -2.035 174.127 176.094 0.114 0.000 1.148 21 V CA -1.035 61.352 62.300 0.145 0.000 0.990 21 V CB 1.133 33.109 31.823 0.256 0.000 1.039 21 V HN 0.788 nan 8.190 nan 0.000 0.430 22 Y N 0.888 121.422 120.300 0.390 0.000 2.328 22 Y HA 0.591 5.141 4.550 -0.000 0.000 0.337 22 Y C 0.459 176.602 175.900 0.406 0.000 1.008 22 Y CA -0.113 58.243 58.100 0.427 0.000 1.129 22 Y CB 1.737 40.415 38.460 0.363 0.000 1.185 22 Y HN 0.866 nan 8.280 nan 0.000 0.476 23 E N 4.685 125.214 120.200 0.548 0.000 2.156 23 E HA 0.436 4.786 4.350 -0.000 0.000 0.279 23 E C -1.389 175.417 176.600 0.343 0.000 0.965 23 E CA -0.497 56.155 56.400 0.421 0.000 0.789 23 E CB 0.647 30.628 29.700 0.467 0.000 1.098 23 E HN 0.475 nan 8.360 nan 0.000 0.397 24 I N 3.989 124.742 120.570 0.305 0.000 2.466 24 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 24 I C -0.308 175.903 176.117 0.157 0.000 1.026 24 I CA -0.972 60.466 61.300 0.231 0.000 1.078 24 I CB 1.313 39.476 38.000 0.271 0.000 1.249 24 I HN 0.513 nan 8.210 nan 0.000 0.429 25 N N 5.220 123.975 118.700 0.091 0.000 2.415 25 N HA 0.133 4.873 4.740 -0.000 0.000 0.246 25 N C 0.449 175.985 175.510 0.044 0.000 1.078 25 N CA 0.218 53.299 53.050 0.052 0.000 0.942 25 N CB 0.783 39.276 38.487 0.010 0.000 1.140 25 N HN 0.505 nan 8.380 nan 0.000 0.501 26 E N 3.512 123.741 120.200 0.048 0.000 2.463 26 E HA 0.110 4.460 4.350 -0.000 0.000 0.193 26 E C 0.130 176.732 176.600 0.003 0.000 1.041 26 E CA -0.309 56.112 56.400 0.035 0.000 0.879 26 E CB 0.285 30.023 29.700 0.063 0.000 0.997 26 E HN 0.451 nan 8.360 nan 0.000 0.478 27 L N 1.607 122.825 121.223 -0.008 0.000 4.496 27 L HA -0.212 4.128 4.340 -0.000 0.000 0.419 27 L C 0.182 177.010 176.870 -0.070 0.000 1.139 27 L CA 1.527 56.347 54.840 -0.033 0.000 0.975 27 L CB -1.731 40.310 42.059 -0.030 0.000 2.099 27 L HN 0.400 nan 8.230 nan 0.000 0.818 28 D N -1.731 118.627 120.400 -0.069 0.000 2.501 28 D HA 0.134 4.773 4.640 -0.000 0.000 0.224 28 D C 1.154 177.370 176.300 -0.141 0.000 1.202 28 D CA -0.285 53.648 54.000 -0.110 0.000 0.829 28 D CB 0.151 40.919 40.800 -0.053 0.000 1.023 28 D HN 0.419 nan 8.370 nan 0.000 0.499 29 R N 0.066 120.497 120.500 -0.115 0.000 2.629 29 R HA 0.151 4.491 4.340 -0.000 0.000 0.408 29 R C -0.197 176.138 176.300 0.059 0.000 1.057 29 R CA -0.562 55.522 56.100 -0.026 0.000 1.119 29 R CB -0.040 30.271 30.300 0.018 0.000 1.403 29 R HN 0.147 nan 8.270 nan 0.000 0.576 30 H N -1.160 117.911 119.070 0.003 0.000 3.080 30 H HA -0.159 4.397 4.556 -0.000 0.000 0.254 30 H C -0.389 174.947 175.328 0.012 0.000 1.179 30 H CA 1.221 57.271 56.048 0.005 0.000 1.144 30 H CB -1.377 28.384 29.762 -0.002 0.000 1.261 30 H HN 0.196 nan 8.280 nan 0.000 0.333 31 S N 1.271 117.017 115.700 0.077 0.000 2.513 31 S HA 0.517 4.987 4.470 -0.000 0.000 0.299 31 S C -2.312 172.314 174.600 0.044 0.000 1.087 31 S CA -1.200 57.045 58.200 0.075 0.000 1.012 31 S CB 2.257 65.504 63.200 0.079 0.000 1.044 31 S HN 0.067 nan 8.310 nan 0.000 0.485 32 P HA 0.360 nan 4.420 nan 0.000 0.276 32 P C -1.393 175.962 177.300 0.092 0.000 1.244 32 P CA -0.636 62.510 63.100 0.077 0.000 0.801 32 P CB 0.539 32.269 31.700 0.050 0.000 1.006 33 K N 2.132 122.595 120.400 0.105 0.000 2.293 33 K HA 0.430 4.750 4.320 -0.000 0.000 0.267 33 K C -0.789 175.885 176.600 0.122 0.000 1.010 33 K CA -0.445 55.901 56.287 0.098 0.000 0.875 33 K CB -0.390 32.157 32.500 0.078 0.000 1.106 33 K HN 0.340 nan 8.250 nan 0.000 0.450 34 I N 5.673 126.322 120.570 0.132 0.000 2.304 34 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 34 I C -0.660 175.541 176.117 0.140 0.000 1.018 34 I CA -1.065 60.347 61.300 0.186 0.000 1.260 34 I CB 0.887 39.016 38.000 0.215 0.000 1.390 34 I HN 0.306 nan 8.210 nan 0.000 0.475 35 L N 7.189 128.503 121.223 0.151 0.000 2.268 35 L HA 0.282 4.622 4.340 -0.000 0.000 0.289 35 L C 0.114 177.061 176.870 0.128 0.000 1.064 35 L CA -0.391 54.518 54.840 0.115 0.000 0.824 35 L CB 0.314 42.437 42.059 0.107 0.000 1.202 35 L HN 0.416 nan 8.230 nan 0.000 0.433 36 K N 3.108 123.559 120.400 0.086 0.000 2.292 36 K HA 0.376 4.696 4.320 -0.000 0.000 0.270 36 K C 0.478 177.108 176.600 0.050 0.000 1.062 36 K CA 0.104 56.431 56.287 0.066 0.000 0.916 36 K CB 0.402 32.901 32.500 -0.001 0.000 1.166 36 K HN 0.396 nan 8.250 nan 0.000 0.458 37 N N 2.200 120.943 118.700 0.071 0.000 2.210 37 N HA 0.088 4.828 4.740 -0.000 0.000 0.203 37 N C -0.258 175.296 175.510 0.073 0.000 1.175 37 N CA -0.084 53.006 53.050 0.067 0.000 0.894 37 N CB 0.744 39.282 38.487 0.084 0.000 1.041 37 N HN 0.517 nan 8.380 nan 0.000 0.506 38 A N 1.366 124.225 122.820 0.066 0.000 2.466 38 A HA 0.118 4.437 4.320 -0.000 0.000 0.238 38 A C 1.208 178.807 177.584 0.024 0.000 1.074 38 A CA -0.393 51.692 52.037 0.081 0.000 0.774 38 A CB -0.274 18.722 19.000 -0.007 0.000 1.015 38 A HN 0.308 nan 8.150 nan 0.000 0.498 39 F N 1.709 121.671 119.950 0.020 0.000 2.271 39 F HA -0.089 4.438 4.527 -0.000 0.000 0.302 39 F C 0.881 176.679 175.800 -0.004 0.000 1.063 39 F CA 0.636 58.642 58.000 0.009 0.000 1.362 39 F CB -1.153 37.854 39.000 0.011 0.000 1.060 39 F HN 0.371 nan 8.300 nan 0.000 0.521 40 S N 0.414 115.518 115.700 -0.994 0.000 2.621 40 S HA 0.647 5.117 4.470 -0.000 0.000 0.302 40 S C -0.196 174.139 174.600 -0.441 0.000 1.093 40 S CA -1.109 56.574 58.200 -0.861 0.000 1.017 40 S CB 1.839 64.315 63.200 -1.207 0.000 1.077 40 S HN 0.278 nan 8.310 nan 0.000 0.517 44 G N 1.024 109.908 108.800 0.140 0.000 2.649 44 G HA2 0.558 4.518 3.960 -0.000 0.000 0.290 44 G HA3 0.558 4.518 3.960 -0.000 0.000 0.290 44 G C -2.104 172.915 174.900 0.198 0.000 1.426 44 G CA -1.117 44.072 45.100 0.148 0.000 0.794 44 G HN 0.703 nan 8.290 nan 0.000 0.483 45 L N 0.866 122.242 121.223 0.254 0.000 2.578 45 L HA 0.411 4.751 4.340 -0.000 0.000 0.279 45 L C 1.517 178.506 176.870 0.199 0.000 1.227 45 L CA 2.817 57.771 54.840 0.190 0.000 0.900 45 L CB 0.624 42.780 42.059 0.162 0.000 1.144 45 L HN 1.866 nan 8.230 nan 0.000 0.496 46 G N 2.433 111.326 108.800 0.156 0.000 2.376 46 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.208 46 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.208 46 G C -0.012 174.977 174.900 0.148 0.000 1.032 46 G CA 0.008 45.195 45.100 0.144 0.000 0.641 46 G HN 0.632 nan 8.290 nan 0.000 0.503 47 D N 1.365 121.872 120.400 0.178 0.000 2.350 47 D HA 0.595 5.235 4.640 -0.000 0.000 0.249 47 D C 0.494 176.932 176.300 0.231 0.000 1.119 47 D CA 0.450 54.586 54.000 0.227 0.000 0.886 47 D CB 1.476 42.493 40.800 0.362 0.000 1.195 47 D HN 0.393 nan 8.370 nan 0.000 0.437 48 L N 0.968 122.327 121.223 0.227 0.000 2.370 48 L HA 0.529 4.868 4.340 -0.000 0.000 0.266 48 L C -0.596 176.405 176.870 0.218 0.000 1.002 48 L CA -1.031 53.935 54.840 0.209 0.000 0.818 48 L CB 2.437 44.587 42.059 0.152 0.000 1.325 48 L HN 0.016 nan 8.230 nan 0.000 0.418 49 V N 2.162 122.196 119.914 0.199 0.000 2.454 49 V HA 0.255 4.374 4.120 -0.000 0.000 0.267 49 V C -2.386 173.813 176.094 0.175 0.000 0.993 49 V CA -1.421 60.978 62.300 0.165 0.000 0.836 49 V CB 1.121 32.999 31.823 0.092 0.000 1.055 49 V HN 0.534 nan 8.190 nan 0.000 0.452 50 P HA 0.325 nan 4.420 nan 0.000 0.268 50 P C -0.715 176.672 177.300 0.144 0.000 1.205 50 P CA 0.311 63.467 63.100 0.093 0.000 0.771 50 P CB 0.316 32.035 31.700 0.032 0.000 0.858 51 F N -1.229 118.659 119.950 -0.103 0.000 2.686 51 F HA 0.824 5.351 4.527 -0.000 0.000 0.311 51 F C -1.205 174.521 175.800 -0.123 0.000 1.128 51 F CA -0.924 56.999 58.000 -0.128 0.000 0.946 51 F CB 1.675 40.545 39.000 -0.216 0.000 1.336 51 F HN 0.290 nan 8.300 nan 0.000 0.457 52 T N 1.861 116.390 114.554 -0.042 0.000 3.578 52 T HA 0.432 4.782 4.350 -0.000 0.000 0.343 52 T C -1.995 172.728 174.700 0.038 0.000 1.126 52 T CA -0.601 61.437 62.100 -0.104 0.000 1.092 52 T CB 0.718 69.504 68.868 -0.136 0.000 1.160 52 T HN 0.839 nan 8.240 nan 0.000 0.469 53 N N 2.837 121.571 118.700 0.057 0.000 2.545 53 N HA 0.543 5.283 4.740 -0.000 0.000 0.289 53 N C -0.761 174.764 175.510 0.024 0.000 1.279 53 N CA -0.800 52.287 53.050 0.061 0.000 0.824 53 N CB 1.693 40.237 38.487 0.095 0.000 1.395 53 N HN 0.571 nan 8.380 nan 0.000 0.526 54 K N 0.374 120.797 120.400 0.038 0.000 2.154 54 K HA 0.433 4.753 4.320 -0.000 0.000 0.264 54 K C -0.746 175.831 176.600 -0.039 0.000 1.008 54 K CA -0.465 55.797 56.287 -0.041 0.000 0.937 54 K CB 0.853 33.318 32.500 -0.059 0.000 1.002 54 K HN 0.233 nan 8.250 nan 0.000 0.469 55 L N 2.707 123.811 121.223 -0.200 0.000 2.385 55 L HA 0.429 4.769 4.340 -0.000 0.000 0.273 55 L C -1.696 175.006 176.870 -0.281 0.000 0.990 55 L CA -0.383 54.392 54.840 -0.107 0.000 0.821 55 L CB 1.039 43.017 42.059 -0.134 0.000 1.279 55 L HN 0.502 nan 8.230 nan 0.000 0.412 56 Y N 0.766 121.153 120.300 0.145 0.000 2.570 56 Y HA 0.596 5.146 4.550 -0.000 0.000 0.345 56 Y C 0.655 176.696 175.900 0.234 0.000 1.014 56 Y CA -0.680 57.517 58.100 0.163 0.000 1.063 56 Y CB 1.846 40.400 38.460 0.158 0.000 1.272 56 Y HN 0.693 nan 8.280 nan 0.000 0.477 57 T N -2.023 112.764 114.554 0.387 0.000 2.795 57 T HA 0.138 4.488 4.350 -0.000 0.000 0.314 57 T C 1.409 176.361 174.700 0.420 0.000 1.069 57 T CA -0.015 62.291 62.100 0.344 0.000 1.071 57 T CB 0.747 69.777 68.868 0.270 0.000 0.988 57 T HN 0.908 nan 8.240 nan 0.000 0.543 58 G N 0.854 109.869 108.800 0.359 0.000 2.432 58 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 58 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 58 G C 1.046 176.216 174.900 0.451 0.000 1.135 58 G CA 0.843 46.204 45.100 0.435 0.000 0.767 58 G HN 0.947 nan 8.290 nan 0.000 0.550 59 D N -0.190 120.384 120.400 0.291 0.000 2.349 59 D HA 0.075 4.715 4.640 -0.000 0.000 0.224 59 D C 1.521 177.910 176.300 0.149 0.000 1.029 59 D CA -0.350 53.771 54.000 0.201 0.000 0.879 59 D CB -0.302 40.581 40.800 0.138 0.000 0.906 59 D HN 0.308 nan 8.370 nan 0.000 0.528 60 L N -1.492 119.847 121.223 0.193 0.000 4.625 60 L HA -0.325 4.015 4.340 -0.000 0.000 0.428 60 L C 1.454 178.353 176.870 0.049 0.000 1.129 60 L CA 1.026 55.906 54.840 0.066 0.000 0.978 60 L CB -1.311 40.651 42.059 -0.162 0.000 2.043 60 L HN 0.106 nan 8.230 nan 0.000 0.847 61 K N -0.183 120.279 120.400 0.104 0.000 2.243 61 K HA 0.097 4.417 4.320 -0.000 0.000 0.201 61 K C 0.546 177.216 176.600 0.117 0.000 1.051 61 K CA 0.797 57.133 56.287 0.082 0.000 0.970 61 K CB 0.216 32.763 32.500 0.080 0.000 0.755 61 K HN 0.258 nan 8.250 nan 0.000 0.465 62 K N 1.019 121.530 120.400 0.186 0.000 2.422 62 K HA 0.264 4.584 4.320 -0.000 0.000 0.251 62 K C -1.010 175.741 176.600 0.251 0.000 0.933 62 K CA -1.010 55.389 56.287 0.187 0.000 0.798 62 K CB 2.325 34.922 32.500 0.162 0.000 1.238 62 K HN -0.191 nan 8.250 nan 0.000 0.428 63 R N 1.748 122.316 120.500 0.113 0.000 2.316 63 R HA 0.052 4.392 4.340 -0.000 0.000 0.314 63 R C 0.601 176.862 176.300 -0.064 0.000 1.069 63 R CA 0.055 56.051 56.100 -0.173 0.000 0.959 63 R CB 0.388 30.436 30.300 -0.420 0.000 0.987 63 R HN 0.560 nan 8.270 nan 0.000 0.446 64 V N 1.609 121.490 119.914 -0.055 0.000 3.085 64 V HA 0.584 4.704 4.120 -0.000 0.000 0.245 64 V C 0.864 176.999 176.094 0.069 0.000 1.114 64 V CA 1.100 63.454 62.300 0.090 0.000 1.108 64 V CB -0.274 31.623 31.823 0.124 0.000 0.798 64 V HN 0.845 nan 8.190 nan 0.000 0.471 65 G N 1.139 109.908 108.800 -0.051 0.000 2.564 65 G HA2 0.348 4.308 3.960 -0.000 0.000 0.139 65 G HA3 0.348 4.308 3.960 -0.000 0.000 0.139 65 G C -1.293 173.567 174.900 -0.066 0.000 1.147 65 G CA -0.211 44.890 45.100 0.002 0.000 1.031 65 G HN 1.139 nan 8.290 nan 0.000 0.482 66 I N -1.403 119.150 120.570 -0.029 0.000 2.994 66 I HA 0.819 4.989 4.170 -0.000 0.000 0.306 66 I C -0.102 176.002 176.117 -0.022 0.000 1.195 66 I CA -0.742 60.541 61.300 -0.028 0.000 1.001 66 I CB 2.210 40.191 38.000 -0.031 0.000 1.244 66 I HN 0.789 nan 8.210 nan 0.000 0.437 67 T N 0.928 115.431 114.554 -0.085 0.000 2.943 67 T HA 0.893 5.243 4.350 -0.000 0.000 0.284 67 T C -0.267 174.328 174.700 -0.174 0.000 1.015 67 T CA -0.551 61.441 62.100 -0.180 0.000 1.042 67 T CB 1.711 70.460 68.868 -0.198 0.000 1.055 67 T HN 1.307 nan 8.240 nan 0.000 0.500 68 A N 0.387 123.062 122.820 -0.242 0.000 2.491 68 A HA 0.896 5.216 4.320 -0.000 0.000 0.293 68 A C 0.052 177.379 177.584 -0.429 0.000 1.047 68 A CA -0.105 51.718 52.037 -0.356 0.000 0.735 68 A CB 1.092 20.030 19.000 -0.104 0.000 1.281 68 A HN 1.834 nan 8.150 nan 0.000 0.398 69 G N -0.321 108.023 108.800 -0.761 0.000 2.452 69 G HA2 0.585 4.545 3.960 -0.000 0.000 0.224 69 G HA3 0.585 4.545 3.960 -0.000 0.000 0.224 69 G C -2.250 172.398 174.900 -0.420 0.000 1.208 69 G CA 0.164 45.005 45.100 -0.431 0.000 0.946 69 G HN 1.908 nan 8.290 nan 0.000 0.481 70 L N -0.036 121.178 121.223 -0.015 0.000 2.470 70 L HA 0.773 5.113 4.340 -0.000 0.000 0.268 70 L C -0.764 176.268 176.870 0.271 0.000 0.964 70 L CA -0.548 54.382 54.840 0.150 0.000 0.839 70 L CB 1.699 43.821 42.059 0.104 0.000 1.276 70 L HN 0.745 nan 8.230 nan 0.000 0.403 71 C N 4.306 123.742 119.300 0.226 0.000 2.285 71 C HA 0.654 5.114 4.460 -0.000 0.000 0.335 71 C C 0.074 175.219 174.990 0.259 0.000 1.267 71 C CA -0.779 58.305 59.018 0.110 0.000 1.762 71 C CB 0.765 28.273 27.740 -0.387 0.000 2.365 71 C HN 0.538 nan 8.230 nan 0.000 0.527 72 V N 5.782 125.877 119.914 0.302 0.000 2.350 72 V HA 0.208 4.328 4.120 -0.000 0.000 0.276 72 V C 0.271 176.537 176.094 0.287 0.000 1.028 72 V CA -0.323 62.135 62.300 0.263 0.000 0.860 72 V CB 1.192 33.128 31.823 0.188 0.000 0.990 72 V HN 0.702 nan 8.190 nan 0.000 0.453 73 V N 6.667 126.708 119.914 0.211 0.000 2.585 73 V HA 0.094 4.214 4.120 -0.000 0.000 0.296 73 V C 1.068 177.160 176.094 -0.005 0.000 1.035 73 V CA 0.316 62.576 62.300 -0.067 0.000 1.084 73 V CB 1.005 32.765 31.823 -0.104 0.000 0.953 73 V HN 0.673 nan 8.190 nan 0.000 0.483 74 I N 2.689 123.221 120.570 -0.064 0.000 2.947 74 I HA 0.235 4.405 4.170 -0.000 0.000 0.263 74 I C 0.909 177.040 176.117 0.023 0.000 1.130 74 I CA 0.925 62.231 61.300 0.010 0.000 1.448 74 I CB -0.192 37.822 38.000 0.022 0.000 1.222 74 I HN 0.893 nan 8.210 nan 0.000 0.453 75 E N -0.028 120.160 120.200 -0.020 0.000 2.396 75 E HA 0.171 4.521 4.350 -0.000 0.000 0.280 75 E C -1.272 175.349 176.600 0.036 0.000 1.065 75 E CA -0.660 55.771 56.400 0.052 0.000 0.831 75 E CB 1.574 31.304 29.700 0.051 0.000 1.272 75 E HN 0.068 nan 8.360 nan 0.000 0.443 76 H N 0.455 119.533 119.070 0.013 0.000 2.582 76 H HA 0.420 4.976 4.556 -0.000 0.000 0.345 76 H C -0.805 174.510 175.328 -0.022 0.000 1.104 76 H CA -0.063 55.982 56.048 -0.006 0.000 1.390 76 H CB 1.323 31.097 29.762 0.021 0.000 1.461 76 H HN 0.263 nan 8.280 nan 0.000 0.551 77 V N 9.092 128.648 119.914 -0.596 0.000 2.235 77 V HA 0.154 4.274 4.120 -0.000 0.000 0.266 77 V C -1.641 174.074 176.094 -0.631 0.000 1.055 77 V CA -1.102 60.913 62.300 -0.475 0.000 0.844 77 V CB 1.001 32.567 31.823 -0.428 0.000 1.097 77 V HN 0.852 nan 8.190 nan 0.000 0.453 78 P HA -0.200 nan 4.420 nan 0.000 0.216 78 P C 1.419 178.609 177.300 -0.184 0.000 1.150 78 P CA 1.358 64.332 63.100 -0.211 0.000 0.837 78 P CB 0.384 32.095 31.700 0.018 0.000 0.786 79 E N 0.681 120.763 120.200 -0.196 0.000 2.338 79 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 79 E C 1.091 177.548 176.600 -0.239 0.000 1.007 79 E CA 1.093 57.390 56.400 -0.172 0.000 0.849 79 E CB -0.436 29.179 29.700 -0.141 0.000 0.774 79 E HN 0.201 nan 8.360 nan 0.000 0.506 80 K N 0.676 120.837 120.400 -0.398 0.000 2.387 80 K HA 0.129 4.449 4.320 -0.000 0.000 0.203 80 K C -0.065 176.304 176.600 -0.386 0.000 1.030 80 K CA -0.364 55.616 56.287 -0.513 0.000 1.099 80 K CB 0.574 32.368 32.500 -1.177 0.000 0.863 80 K HN -0.089 nan 8.250 nan 0.000 0.529 81 K N 0.728 120.963 120.400 -0.275 0.000 3.148 81 K HA -0.188 4.132 4.320 -0.000 0.000 0.267 81 K C 0.021 176.550 176.600 -0.118 0.000 0.996 81 K CA 0.900 57.109 56.287 -0.130 0.000 0.737 81 K CB -1.388 31.083 32.500 -0.049 0.000 1.308 81 K HN 0.592 nan 8.250 nan 0.000 0.470 82 G N -0.958 107.688 108.800 -0.258 0.000 2.561 82 G HA2 0.590 4.549 3.960 -0.000 0.000 0.310 82 G HA3 0.590 4.549 3.960 -0.000 0.000 0.310 82 G C -1.694 173.135 174.900 -0.117 0.000 1.292 82 G CA -0.886 44.169 45.100 -0.075 0.000 0.811 82 G HN -0.005 nan 8.290 nan 0.000 0.482 83 E N -0.124 120.071 120.200 -0.009 0.000 2.277 83 E HA 0.491 4.841 4.350 -0.000 0.000 0.266 83 E C -0.687 175.801 176.600 -0.188 0.000 0.901 83 E CA -0.947 55.351 56.400 -0.170 0.000 0.782 83 E CB 2.810 32.233 29.700 -0.462 0.000 1.228 83 E HN 0.612 nan 8.360 nan 0.000 0.424 84 R N 2.013 122.379 120.500 -0.222 0.000 2.255 84 R HA 0.456 4.796 4.340 -0.000 0.000 0.326 84 R C -1.177 174.939 176.300 -0.307 0.000 0.986 84 R CA -0.287 55.705 56.100 -0.180 0.000 0.847 84 R CB 0.362 30.637 30.300 -0.043 0.000 1.111 84 R HN 0.298 nan 8.270 nan 0.000 0.452 85 F N 1.623 121.511 119.950 -0.103 0.000 2.507 85 F HA 0.308 4.835 4.527 -0.000 0.000 0.327 85 F C 0.143 175.980 175.800 0.063 0.000 1.068 85 F CA -0.849 57.146 58.000 -0.008 0.000 0.965 85 F CB 1.875 40.908 39.000 0.055 0.000 1.192 85 F HN 0.470 nan 8.300 nan 0.000 0.476 86 E N 1.622 122.002 120.200 0.300 0.000 2.133 86 E HA 0.672 5.022 4.350 -0.000 0.000 0.274 86 E C -1.377 175.388 176.600 0.275 0.000 0.930 86 E CA -0.474 56.072 56.400 0.244 0.000 0.770 86 E CB 1.232 31.039 29.700 0.179 0.000 1.104 86 E HN 0.665 nan 8.360 nan 0.000 0.403 87 A N 3.491 126.490 122.820 0.299 0.000 2.350 87 A HA 0.757 5.077 4.320 -0.000 0.000 0.324 87 A C -0.792 177.035 177.584 0.405 0.000 1.118 87 A CA -0.673 51.572 52.037 0.348 0.000 0.783 87 A CB 1.606 20.837 19.000 0.384 0.000 1.236 87 A HN 0.569 nan 8.150 nan 0.000 0.457 88 T N 2.555 117.360 114.554 0.418 0.000 2.890 88 T HA 0.646 4.996 4.350 -0.000 0.000 0.295 88 T C -1.243 173.706 174.700 0.416 0.000 0.993 88 T CA -0.122 62.178 62.100 0.334 0.000 0.979 88 T CB 0.369 69.357 68.868 0.201 0.000 0.967 88 T HN 0.954 nan 8.240 nan 0.000 0.441 89 Y N -0.478 119.871 120.300 0.081 0.000 2.741 89 Y HA 0.791 5.340 4.550 -0.000 0.000 0.339 89 Y C -1.138 174.753 175.900 -0.016 0.000 1.226 89 Y CA -1.329 56.755 58.100 -0.027 0.000 1.072 89 Y CB 0.531 38.945 38.460 -0.077 0.000 1.331 89 Y HN 0.405 nan 8.280 nan 0.000 0.453 90 S N 0.602 116.291 115.700 -0.019 0.000 2.599 90 S HA 0.770 5.240 4.470 -0.000 0.000 0.294 90 S C -1.714 172.679 174.600 -0.344 0.000 1.094 90 S CA -0.720 57.390 58.200 -0.151 0.000 0.931 90 S CB 1.190 64.193 63.200 -0.329 0.000 1.093 90 S HN 0.481 nan 8.310 nan 0.000 0.488 91 F N 1.686 121.406 119.950 -0.384 0.000 2.449 91 F HA 0.464 4.990 4.527 -0.000 0.000 0.342 91 F C -0.780 174.727 175.800 -0.488 0.000 1.127 91 F CA -0.667 57.126 58.000 -0.346 0.000 0.975 91 F CB 0.929 39.764 39.000 -0.276 0.000 1.146 91 F HN 0.471 nan 8.300 nan 0.000 0.444 92 Y N 2.931 123.186 120.300 -0.075 0.000 2.330 92 Y HA 0.385 4.935 4.550 -0.000 0.000 0.336 92 Y C -0.366 175.472 175.900 -0.104 0.000 1.036 92 Y CA -0.690 57.426 58.100 0.028 0.000 1.125 92 Y CB 0.887 39.343 38.460 -0.008 0.000 1.194 92 Y HN 0.478 nan 8.280 nan 0.000 0.469 93 F N 2.250 122.390 119.950 0.317 0.000 2.798 93 F HA 0.424 4.951 4.527 -0.000 0.000 0.333 93 F C 1.096 177.098 175.800 0.336 0.000 1.324 93 F CA -0.253 57.955 58.000 0.346 0.000 1.183 93 F CB 0.244 39.517 39.000 0.455 0.000 1.132 93 F HN 0.844 nan 8.300 nan 0.000 0.521 94 G N 0.793 109.792 108.800 0.332 0.000 2.574 94 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.286 94 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.286 94 G C 0.756 175.740 174.900 0.139 0.000 1.212 94 G CA 0.531 45.735 45.100 0.173 0.000 0.979 94 G HN 0.320 nan 8.290 nan 0.000 0.557 95 D N -0.082 120.303 120.400 -0.025 0.000 2.347 95 D HA 0.067 4.706 4.640 -0.000 0.000 0.215 95 D C 2.047 178.325 176.300 -0.036 0.000 0.976 95 D CA 0.977 54.939 54.000 -0.064 0.000 0.884 95 D CB -0.137 40.569 40.800 -0.155 0.000 0.915 95 D HN 0.453 nan 8.370 nan 0.000 0.526 96 Y N 0.861 121.232 120.300 0.119 0.000 2.333 96 Y HA 0.093 4.643 4.550 -0.000 0.000 0.290 96 Y C 2.003 177.939 175.900 0.060 0.000 1.144 96 Y CA 0.892 59.011 58.100 0.032 0.000 1.228 96 Y CB -0.249 38.216 38.460 0.008 0.000 0.985 96 Y HN 0.034 nan 8.280 nan 0.000 0.542 97 G N -0.980 108.066 108.800 0.410 0.000 2.306 97 G HA2 0.079 4.039 3.960 -0.000 0.000 0.262 97 G HA3 0.079 4.039 3.960 -0.000 0.000 0.262 97 G C -1.325 173.942 174.900 0.611 0.000 1.263 97 G CA -0.497 44.867 45.100 0.440 0.000 1.088 97 G HN 0.623 nan 8.290 nan 0.000 0.489 98 H N -1.793 117.487 119.070 0.351 0.000 2.985 98 H HA 0.840 5.396 4.556 -0.000 0.000 0.360 98 H C -1.103 174.094 175.328 -0.220 0.000 1.221 98 H CA -1.219 54.827 56.048 -0.005 0.000 1.121 98 H CB 1.541 31.029 29.762 -0.457 0.000 1.854 98 H HN 0.639 nan 8.280 nan 0.000 0.551 99 L N 1.807 122.785 121.223 -0.409 0.000 2.346 99 L HA 0.570 4.910 4.340 -0.000 0.000 0.276 99 L C -0.508 176.314 176.870 -0.080 0.000 1.006 99 L CA -0.740 53.806 54.840 -0.490 0.000 0.817 99 L CB 2.229 43.757 42.059 -0.885 0.000 1.272 99 L HN 0.703 nan 8.230 nan 0.000 0.421 100 S N 1.562 117.231 115.700 -0.052 0.000 2.578 100 S HA 0.810 5.280 4.470 -0.000 0.000 0.301 100 S C -0.587 174.033 174.600 0.033 0.000 1.091 100 S CA -0.665 57.573 58.200 0.064 0.000 1.032 100 S CB 2.294 65.571 63.200 0.129 0.000 1.064 100 S HN 0.448 nan 8.310 nan 0.000 0.508 101 V N 0.582 120.495 119.914 -0.000 0.000 3.181 101 V HA 0.835 4.955 4.120 -0.000 0.000 0.308 101 V C -1.561 174.550 176.094 0.028 0.000 1.214 101 V CA -0.802 61.489 62.300 -0.014 0.000 1.053 101 V CB 1.917 33.685 31.823 -0.091 0.000 1.069 101 V HN 0.812 nan 8.190 nan 0.000 0.441 102 Q N -0.074 119.774 119.800 0.079 0.000 2.281 102 Q HA 0.725 5.065 4.340 -0.000 0.000 0.263 102 Q C -0.474 175.614 176.000 0.147 0.000 0.989 102 Q CA 0.462 56.343 55.803 0.131 0.000 0.852 102 Q CB 1.974 30.777 28.738 0.108 0.000 1.337 102 Q HN 1.929 nan 8.270 nan 0.000 0.418 103 G N 2.416 111.329 108.800 0.190 0.000 2.352 103 G HA2 0.191 4.151 3.960 -0.000 0.000 0.283 103 G HA3 0.191 4.151 3.960 -0.000 0.000 0.283 103 G C -3.219 171.813 174.900 0.220 0.000 1.308 103 G CA -0.770 44.440 45.100 0.183 0.000 0.892 103 G HN 0.412 nan 8.290 nan 0.000 0.504 104 P HA 0.401 nan 4.420 nan 0.000 0.280 104 P C -1.650 175.791 177.300 0.235 0.000 1.244 104 P CA -0.076 63.130 63.100 0.178 0.000 0.784 104 P CB 1.126 32.892 31.700 0.110 0.000 0.913 105 Y N 4.754 125.123 120.300 0.116 0.000 2.338 105 Y HA 0.466 5.016 4.550 -0.000 0.000 0.328 105 Y C -1.454 174.481 175.900 0.059 0.000 0.965 105 Y CA -1.353 56.787 58.100 0.067 0.000 1.208 105 Y CB 0.774 39.242 38.460 0.013 0.000 1.132 105 Y HN 0.178 nan 8.280 nan 0.000 0.469 106 L N 6.312 127.218 121.223 -0.528 0.000 2.287 106 L HA 0.335 4.675 4.340 -0.000 0.000 0.287 106 L C 1.270 177.551 176.870 -0.982 0.000 1.022 106 L CA -0.406 53.960 54.840 -0.790 0.000 0.814 106 L CB 1.930 43.425 42.059 -0.941 0.000 1.217 106 L HN 0.787 nan 8.230 nan 0.000 0.420 107 T N -1.676 112.382 114.554 -0.828 0.000 2.929 107 T HA -0.200 4.150 4.350 -0.000 0.000 0.271 107 T C 1.234 175.655 174.700 -0.464 0.000 1.085 107 T CA 1.331 63.045 62.100 -0.642 0.000 1.125 107 T CB -0.386 68.162 68.868 -0.533 0.000 0.874 107 T HN 0.683 nan 8.240 nan 0.000 0.494 108 Y N 1.397 121.505 120.300 -0.320 0.000 2.449 108 Y HA 0.537 5.087 4.550 -0.000 0.000 0.254 108 Y C 0.384 176.204 175.900 -0.134 0.000 1.140 108 Y CA -1.072 56.897 58.100 -0.219 0.000 1.272 108 Y CB -0.010 38.334 38.460 -0.192 0.000 1.114 108 Y HN 0.567 nan 8.280 nan 0.000 0.525 109 E N -0.922 119.003 120.200 -0.459 0.000 2.416 109 E HA 0.233 4.582 4.350 -0.000 0.000 0.280 109 E C -1.666 174.802 176.600 -0.219 0.000 1.055 109 E CA -1.019 55.244 56.400 -0.228 0.000 0.825 109 E CB 0.826 30.454 29.700 -0.120 0.000 1.312 109 E HN -0.091 nan 8.360 nan 0.000 0.452 110 D N 0.871 121.197 120.400 -0.123 0.000 2.368 110 D HA 0.344 4.984 4.640 -0.000 0.000 0.240 110 D C -0.179 176.049 176.300 -0.121 0.000 1.169 110 D CA 0.438 54.359 54.000 -0.131 0.000 0.906 110 D CB 1.199 41.922 40.800 -0.128 0.000 1.187 110 D HN 0.544 nan 8.370 nan 0.000 0.435 111 S N -0.609 114.998 115.700 -0.155 0.000 2.671 111 S HA 0.736 5.205 4.470 -0.000 0.000 0.277 111 S C -1.196 173.291 174.600 -0.188 0.000 1.165 111 S CA -0.967 57.201 58.200 -0.053 0.000 0.822 111 S CB 1.017 64.226 63.200 0.015 0.000 1.150 111 S HN 0.264 nan 8.310 nan 0.000 0.479 112 F N 0.299 120.263 119.950 0.024 0.000 2.507 112 F HA 0.685 5.211 4.527 -0.000 0.000 0.325 112 F C -0.664 175.163 175.800 0.045 0.000 1.116 112 F CA -0.745 57.271 58.000 0.027 0.000 0.930 112 F CB 1.706 40.716 39.000 0.018 0.000 1.146 112 F HN 0.410 nan 8.300 nan 0.000 0.447 113 L N 2.632 123.973 121.223 0.196 0.000 2.334 113 L HA 0.767 5.107 4.340 -0.000 0.000 0.272 113 L C 0.008 176.953 176.870 0.124 0.000 1.020 113 L CA -0.797 54.132 54.840 0.148 0.000 0.812 113 L CB 1.593 43.724 42.059 0.120 0.000 1.264 113 L HN 0.682 nan 8.230 nan 0.000 0.439 114 A N 2.567 125.453 122.820 0.110 0.000 2.409 114 A HA 0.526 4.846 4.320 -0.000 0.000 0.262 114 A C -0.106 177.527 177.584 0.081 0.000 1.113 114 A CA -0.265 51.831 52.037 0.098 0.000 0.790 114 A CB -0.335 18.719 19.000 0.090 0.000 1.046 114 A HN 0.628 nan 8.150 nan 0.000 0.496 115 I N 3.366 123.991 120.570 0.093 0.000 2.347 115 I HA 0.055 4.225 4.170 -0.000 0.000 0.294 115 I C 1.611 177.777 176.117 0.082 0.000 1.090 115 I CA 0.203 61.554 61.300 0.085 0.000 1.314 115 I CB 0.853 38.910 38.000 0.096 0.000 1.423 115 I HN 0.890 nan 8.210 nan 0.000 0.503 116 T N 1.501 116.091 114.554 0.060 0.000 3.067 116 T HA 0.385 4.735 4.350 -0.000 0.000 0.257 116 T C 0.790 175.518 174.700 0.048 0.000 1.105 116 T CA 0.287 62.423 62.100 0.061 0.000 1.104 116 T CB 0.353 69.259 68.868 0.062 0.000 0.925 116 T HN 0.785 nan 8.240 nan 0.000 0.498 117 G N -1.272 107.539 108.800 0.019 0.000 2.324 117 G HA2 0.507 4.467 3.960 -0.000 0.000 0.293 117 G HA3 0.507 4.467 3.960 -0.000 0.000 0.293 117 G C -0.866 173.969 174.900 -0.108 0.000 1.297 117 G CA -0.367 44.728 45.100 -0.008 0.000 0.853 117 G HN 0.741 nan 8.290 nan 0.000 0.535 118 G N -1.679 107.039 108.800 -0.137 0.000 2.682 118 G HA2 1.028 4.987 3.960 -0.000 0.000 0.290 118 G HA3 1.028 4.987 3.960 -0.000 0.000 0.290 118 G C -0.800 173.966 174.900 -0.223 0.000 1.425 118 G CA 0.460 45.393 45.100 -0.278 0.000 0.807 118 G HN 2.042 nan 8.290 nan 0.000 0.482 119 A N -1.465 121.208 122.820 -0.246 0.000 2.527 119 A HA 1.070 5.390 4.320 -0.000 0.000 0.293 119 A C 0.761 178.379 177.584 0.057 0.000 1.117 119 A CA 0.484 52.502 52.037 -0.031 0.000 0.723 119 A CB 1.178 20.233 19.000 0.091 0.000 1.313 119 A HN 2.758 nan 8.150 nan 0.000 0.411 120 G N -0.108 108.720 108.800 0.048 0.000 2.531 120 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.274 120 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.274 120 G C 1.103 175.944 174.900 -0.097 0.000 1.159 120 G CA 1.139 46.249 45.100 0.017 0.000 0.969 120 G HN 2.178 nan 8.290 nan 0.000 0.554 121 I N -1.955 118.461 120.570 -0.256 0.000 2.756 121 I HA 0.211 4.381 4.170 -0.000 0.000 0.262 121 I C 2.108 177.897 176.117 -0.545 0.000 1.225 121 I CA 1.867 62.894 61.300 -0.455 0.000 1.472 121 I CB -0.329 37.292 38.000 -0.633 0.000 1.094 121 I HN 0.214 nan 8.210 nan 0.000 0.454 122 F N 1.542 121.384 119.950 -0.180 0.000 2.732 122 F HA 0.271 4.798 4.527 -0.000 0.000 0.303 122 F C 1.304 176.999 175.800 -0.175 0.000 1.110 122 F CA -0.461 57.398 58.000 -0.235 0.000 1.355 122 F CB -0.584 38.216 39.000 -0.333 0.000 1.081 122 F HN 0.064 nan 8.300 nan 0.000 0.565 123 E N 1.144 121.337 120.200 -0.012 0.000 2.529 123 E HA 0.093 4.443 4.350 -0.000 0.000 0.259 123 E C 1.358 177.961 176.600 0.006 0.000 0.966 123 E CA 1.177 57.572 56.400 -0.009 0.000 0.937 123 E CB 0.483 30.174 29.700 -0.014 0.000 0.923 123 E HN 0.576 nan 8.360 nan 0.000 0.468 124 G N 2.930 111.746 108.800 0.027 0.000 2.195 124 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.246 124 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.246 124 G C 0.433 175.406 174.900 0.121 0.000 0.984 124 G CA 0.373 45.513 45.100 0.068 0.000 0.633 124 G HN 0.955 nan 8.290 nan 0.000 0.525 125 A N 0.107 122.966 122.820 0.064 0.000 2.567 125 A HA 0.568 4.888 4.320 -0.000 0.000 0.240 125 A C 0.064 177.729 177.584 0.135 0.000 1.053 125 A CA 1.252 53.311 52.037 0.036 0.000 0.755 125 A CB -0.242 18.741 19.000 -0.028 0.000 0.978 125 A HN 1.990 nan 8.150 nan 0.000 0.507 126 Y N -0.380 119.921 120.300 0.002 0.000 2.655 126 Y HA 0.786 5.336 4.550 -0.000 0.000 0.336 126 Y C 0.317 176.241 175.900 0.041 0.000 1.154 126 Y CA -0.548 57.562 58.100 0.016 0.000 1.055 126 Y CB 0.570 39.037 38.460 0.012 0.000 1.295 126 Y HN 1.905 nan 8.280 nan 0.000 0.465 127 G N 0.927 109.832 108.800 0.174 0.000 2.265 127 G HA2 0.324 4.284 3.960 -0.000 0.000 0.246 127 G HA3 0.324 4.284 3.960 -0.000 0.000 0.246 127 G C -1.938 173.041 174.900 0.132 0.000 1.299 127 G CA -0.401 44.760 45.100 0.101 0.000 1.117 127 G HN 1.255 nan 8.290 nan 0.000 0.485 128 Q N -1.593 118.301 119.800 0.157 0.000 2.451 128 Q HA 0.795 5.135 4.340 -0.000 0.000 0.281 128 Q C -1.470 174.671 176.000 0.235 0.000 1.099 128 Q CA -1.127 54.790 55.803 0.190 0.000 0.806 128 Q CB 2.894 31.749 28.738 0.195 0.000 1.419 128 Q HN 1.608 nan 8.270 nan 0.000 0.427 129 V N 0.813 120.790 119.914 0.105 0.000 2.540 129 V HA 0.477 4.597 4.120 -0.000 0.000 0.302 129 V C -1.177 174.821 176.094 -0.159 0.000 1.035 129 V CA -0.719 61.452 62.300 -0.214 0.000 0.873 129 V CB 1.859 33.100 31.823 -0.969 0.000 0.992 129 V HN 0.826 nan 8.190 nan 0.000 0.428 130 K N 6.125 126.347 120.400 -0.296 0.000 2.258 130 K HA 0.476 4.795 4.320 -0.000 0.000 0.284 130 K C -0.999 175.301 176.600 -0.499 0.000 1.051 130 K CA -0.533 55.347 56.287 -0.677 0.000 0.923 130 K CB 1.178 33.322 32.500 -0.592 0.000 1.046 130 K HN 0.782 nan 8.250 nan 0.000 0.474 131 L N 4.923 125.866 121.223 -0.466 0.000 2.287 131 L HA 0.305 4.645 4.340 -0.000 0.000 0.287 131 L C -1.142 175.507 176.870 -0.369 0.000 1.022 131 L CA -0.400 54.155 54.840 -0.474 0.000 0.814 131 L CB 1.134 43.050 42.059 -0.237 0.000 1.217 131 L HN 0.703 nan 8.230 nan 0.000 0.420 132 Q N 5.042 124.634 119.800 -0.348 0.000 2.341 132 Q HA 0.285 4.625 4.340 -0.000 0.000 0.268 132 Q C -1.182 174.755 176.000 -0.104 0.000 1.013 132 Q CA -0.421 55.291 55.803 -0.151 0.000 0.798 132 Q CB 2.508 31.236 28.738 -0.018 0.000 1.253 132 Q HN 0.584 nan 8.270 nan 0.000 0.457 133 Q N 3.336 123.111 119.800 -0.041 0.000 2.279 133 Q HA 0.219 4.559 4.340 -0.000 0.000 0.256 133 Q C -0.250 175.784 176.000 0.056 0.000 0.937 133 Q CA 0.033 55.856 55.803 0.032 0.000 0.933 133 Q CB 0.748 29.550 28.738 0.107 0.000 1.189 133 Q HN 0.792 nan 8.270 nan 0.000 0.417 134 L N 2.968 124.242 121.223 0.085 0.000 2.349 134 L HA 0.286 4.626 4.340 -0.000 0.000 0.200 134 L C -0.206 176.718 176.870 0.090 0.000 1.064 134 L CA 0.141 55.031 54.840 0.084 0.000 0.821 134 L CB 0.870 42.997 42.059 0.113 0.000 1.027 134 L HN 0.375 nan 8.230 nan 0.000 0.476 135 V N -0.400 119.581 119.914 0.111 0.000 2.524 135 V HA 0.239 4.359 4.120 -0.000 0.000 0.297 135 V C -1.188 175.008 176.094 0.171 0.000 1.035 135 V CA -0.727 61.644 62.300 0.118 0.000 0.867 135 V CB 1.826 33.693 31.823 0.073 0.000 1.004 135 V HN 0.029 nan 8.190 nan 0.000 0.426 136 Y N 8.882 129.219 120.300 0.061 0.000 2.402 136 Y HA 0.506 5.056 4.550 -0.000 0.000 0.333 136 Y C -1.350 174.593 175.900 0.071 0.000 1.076 136 Y CA -1.766 56.381 58.100 0.079 0.000 1.299 136 Y CB 1.524 40.041 38.460 0.096 0.000 1.197 136 Y HN 0.524 nan 8.280 nan 0.000 0.517 137 P HA 0.132 nan 4.420 nan 0.000 0.278 137 P C 0.310 177.566 177.300 -0.074 0.000 1.502 137 P CA 0.233 63.178 63.100 -0.258 0.000 1.114 137 P CB 0.234 31.639 31.700 -0.492 0.000 1.541 138 T N -3.521 111.021 114.554 -0.020 0.000 3.040 138 T HA 0.280 4.630 4.350 -0.000 0.000 0.250 138 T C 0.555 175.288 174.700 0.056 0.000 1.058 138 T CA -0.002 62.100 62.100 0.003 0.000 0.988 138 T CB 0.116 68.983 68.868 -0.002 0.000 0.993 138 T HN -0.011 nan 8.240 nan 0.000 0.519 139 K N 0.957 121.407 120.400 0.084 0.000 2.565 139 K HA 0.661 4.981 4.320 -0.000 0.000 0.249 139 K C -1.865 174.827 176.600 0.153 0.000 0.958 139 K CA -0.602 55.769 56.287 0.139 0.000 0.806 139 K CB 2.203 34.778 32.500 0.124 0.000 1.194 139 K HN 0.027 nan 8.250 nan 0.000 0.434 140 L N 2.485 123.824 121.223 0.193 0.000 2.393 140 L HA 0.611 4.951 4.340 -0.000 0.000 0.260 140 L C -1.225 175.716 176.870 0.119 0.000 1.002 140 L CA -0.786 54.095 54.840 0.068 0.000 0.818 140 L CB 1.480 43.484 42.059 -0.092 0.000 1.369 140 L HN 0.504 nan 8.230 nan 0.000 0.412 141 F N 1.484 121.244 119.950 -0.317 0.000 2.547 141 F HA 0.697 5.224 4.527 -0.000 0.000 0.316 141 F C -1.496 174.010 175.800 -0.489 0.000 1.121 141 F CA -0.650 57.096 58.000 -0.424 0.000 0.911 141 F CB 1.220 39.940 39.000 -0.467 0.000 1.179 141 F HN 0.264 nan 8.300 nan 0.000 0.443 142 Y N 2.424 122.202 120.300 -0.870 0.000 2.446 142 Y HA 0.580 5.130 4.550 -0.000 0.000 0.345 142 Y C -0.199 175.073 175.900 -1.046 0.000 0.984 142 Y CA -0.984 56.635 58.100 -0.802 0.000 1.058 142 Y CB 2.517 40.627 38.460 -0.584 0.000 1.220 142 Y HN 0.470 nan 8.280 nan 0.000 0.455 143 T N 3.883 118.020 114.554 -0.695 0.000 2.892 143 T HA 0.397 4.747 4.350 -0.000 0.000 0.311 143 T C -0.954 173.292 174.700 -0.757 0.000 1.033 143 T CA -0.639 61.065 62.100 -0.661 0.000 0.991 143 T CB -0.281 68.246 68.868 -0.568 0.000 0.981 143 T HN 0.228 nan 8.240 nan 0.000 0.457 144 F N 2.459 122.070 119.950 -0.565 0.000 2.438 144 F HA 0.320 4.847 4.527 -0.000 0.000 0.356 144 F C 0.209 175.687 175.800 -0.536 0.000 1.099 144 F CA -0.712 57.011 58.000 -0.461 0.000 1.185 144 F CB 0.512 39.259 39.000 -0.421 0.000 1.115 144 F HN 0.539 nan 8.300 nan 0.000 0.526 145 Y N 4.702 125.033 120.300 0.051 0.000 2.802 145 Y HA 0.345 4.894 4.550 -0.000 0.000 0.330 145 Y C -0.151 175.725 175.900 -0.040 0.000 1.193 145 Y CA -0.546 57.560 58.100 0.010 0.000 1.427 145 Y CB -0.095 38.373 38.460 0.014 0.000 1.357 145 Y HN 0.327 nan 8.280 nan 0.000 0.501 146 L N 3.961 125.188 121.223 0.007 0.000 2.319 146 L HA 0.321 4.660 4.340 -0.000 0.000 0.280 146 L C 0.019 176.786 176.870 -0.172 0.000 1.099 146 L CA -0.052 54.736 54.840 -0.087 0.000 0.828 146 L CB 0.596 42.594 42.059 -0.101 0.000 1.150 146 L HN 0.420 nan 8.230 nan 0.000 0.442 147 K N 1.200 121.375 120.400 -0.376 0.000 2.295 147 K HA 0.678 4.998 4.320 -0.000 0.000 0.239 147 K C 0.671 176.960 176.600 -0.518 0.000 0.991 147 K CA -0.207 55.745 56.287 -0.559 0.000 0.845 147 K CB 1.885 33.776 32.500 -1.016 0.000 1.197 147 K HN 0.662 nan 8.250 nan 0.000 0.441 148 G N 0.197 108.864 108.800 -0.222 0.000 2.195 148 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.246 148 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.246 148 G C -0.339 174.566 174.900 0.009 0.000 0.984 148 G CA -0.356 44.776 45.100 0.053 0.000 0.633 148 G HN 0.264 nan 8.290 nan 0.000 0.525 149 L N 0.992 122.183 121.223 -0.053 0.000 2.417 149 L HA 0.707 5.047 4.340 -0.000 0.000 0.268 149 L C 1.956 178.791 176.870 -0.058 0.000 1.158 149 L CA 0.922 55.722 54.840 -0.067 0.000 0.819 149 L CB 0.961 42.955 42.059 -0.108 0.000 1.112 149 L HN 0.412 nan 8.230 nan 0.000 0.458 150 A N 3.123 125.903 122.820 -0.066 0.000 1.969 150 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 150 A C 0.845 178.391 177.584 -0.064 0.000 1.169 150 A CA 1.104 53.109 52.037 -0.054 0.000 0.635 150 A CB -0.278 18.690 19.000 -0.053 0.000 0.810 150 A HN 0.781 nan 8.150 nan 0.000 0.445 151 N N -0.511 118.133 118.700 -0.093 0.000 2.647 151 N HA 0.215 4.955 4.740 -0.000 0.000 0.266 151 N C -1.883 173.561 175.510 -0.111 0.000 1.373 151 N CA -0.701 52.293 53.050 -0.093 0.000 0.807 151 N CB 0.932 39.361 38.487 -0.097 0.000 1.513 151 N HN 0.019 nan 8.380 nan 0.000 0.505 152 D N 1.177 121.520 120.400 -0.094 0.000 2.455 152 D HA 0.123 4.763 4.640 -0.000 0.000 0.241 152 D C 0.383 176.597 176.300 -0.144 0.000 1.138 152 D CA 0.294 54.234 54.000 -0.099 0.000 0.877 152 D CB 0.780 41.538 40.800 -0.072 0.000 1.187 152 D HN 0.252 nan 8.370 nan 0.000 0.451 153 L N 3.980 125.103 121.223 -0.167 0.000 2.485 153 L HA 0.102 4.442 4.340 -0.000 0.000 0.275 153 L C -1.592 175.153 176.870 -0.208 0.000 1.207 153 L CA -1.320 53.377 54.840 -0.239 0.000 0.855 153 L CB -0.154 41.773 42.059 -0.220 0.000 1.114 153 L HN 0.220 nan 8.230 nan 0.000 0.485 154 P HA 0.001 nan 4.420 nan 0.000 0.266 154 P C 0.753 177.974 177.300 -0.131 0.000 1.195 154 P CA -0.098 62.885 63.100 -0.194 0.000 0.768 154 P CB 0.723 32.253 31.700 -0.283 0.000 0.838 155 L N 1.714 122.906 121.223 -0.052 0.000 2.131 155 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 155 L C 2.454 179.326 176.870 0.004 0.000 1.092 155 L CA 1.789 56.618 54.840 -0.019 0.000 0.759 155 L CB -0.797 41.264 42.059 0.003 0.000 0.903 155 L HN 0.531 nan 8.230 nan 0.000 0.435 156 E N 0.604 120.820 120.200 0.026 0.000 2.409 156 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 156 E C 1.857 178.498 176.600 0.068 0.000 1.024 156 E CA 0.927 57.371 56.400 0.074 0.000 0.861 156 E CB -0.100 29.685 29.700 0.141 0.000 0.788 156 E HN 0.568 nan 8.360 nan 0.000 0.521 157 L N 0.897 122.113 121.223 -0.011 0.000 2.585 157 L HA 0.126 4.466 4.340 -0.000 0.000 0.226 157 L C 1.512 178.395 176.870 0.021 0.000 1.113 157 L CA 0.868 55.712 54.840 0.008 0.000 0.876 157 L CB 0.370 42.352 42.059 -0.129 0.000 1.072 157 L HN 0.240 nan 8.230 nan 0.000 0.468 158 T N -3.328 111.228 114.554 0.004 0.000 3.228 158 T HA 0.267 4.617 4.350 -0.000 0.000 0.278 158 T C 0.847 175.570 174.700 0.039 0.000 1.014 158 T CA -0.242 61.864 62.100 0.011 0.000 0.904 158 T CB 0.184 69.037 68.868 -0.025 0.000 1.110 158 T HN 0.105 nan 8.240 nan 0.000 0.541 159 G N 1.293 110.131 108.800 0.063 0.000 2.559 159 G HA2 0.357 4.316 3.960 -0.000 0.000 0.235 159 G HA3 0.357 4.316 3.960 -0.000 0.000 0.235 159 G C 0.089 175.040 174.900 0.085 0.000 1.266 159 G CA -0.448 44.695 45.100 0.071 0.000 0.847 159 G HN 0.351 nan 8.290 nan 0.000 0.583 160 T N 4.113 118.711 114.554 0.075 0.000 2.778 160 T HA 0.170 4.520 4.350 -0.000 0.000 0.282 160 T C -1.847 172.923 174.700 0.116 0.000 0.983 160 T CA -0.184 61.966 62.100 0.083 0.000 1.193 160 T CB 0.447 69.352 68.868 0.062 0.000 0.938 160 T HN 0.313 nan 8.240 nan 0.000 0.523 161 P HA 0.094 nan 4.420 nan 0.000 0.266 161 P C -0.160 177.238 177.300 0.163 0.000 1.195 161 P CA -0.419 62.819 63.100 0.229 0.000 0.768 161 P CB 0.341 32.236 31.700 0.325 0.000 0.838 162 V N 5.953 125.980 119.914 0.187 0.000 2.540 162 V HA 0.035 4.155 4.120 -0.000 0.000 0.297 162 V C -1.728 174.379 176.094 0.021 0.000 1.024 162 V CA -0.885 61.468 62.300 0.089 0.000 1.105 162 V CB -0.308 31.535 31.823 0.035 0.000 0.938 162 V HN 0.592 nan 8.190 nan 0.000 0.482 163 P HA 0.155 nan 4.420 nan 0.000 0.267 163 P C -2.474 174.711 177.300 -0.191 0.000 1.205 163 P CA -1.170 61.855 63.100 -0.124 0.000 0.765 163 P CB -0.270 31.392 31.700 -0.065 0.000 0.828 164 P HA 0.062 nan 4.420 nan 0.000 0.267 164 P C -0.313 176.911 177.300 -0.126 0.000 1.205 164 P CA 0.399 63.298 63.100 -0.335 0.000 0.765 164 P CB 0.498 31.852 31.700 -0.578 0.000 0.828 165 S N 1.346 117.014 115.700 -0.053 0.000 2.656 165 S HA 0.318 4.787 4.470 -0.000 0.000 0.273 165 S C 0.907 175.502 174.600 -0.009 0.000 1.168 165 S CA -0.824 57.357 58.200 -0.032 0.000 0.817 165 S CB 1.716 64.891 63.200 -0.041 0.000 1.146 165 S HN 0.284 nan 8.310 nan 0.000 0.475 166 K N -0.004 120.394 120.400 -0.003 0.000 2.211 166 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 166 K C 0.436 177.027 176.600 -0.015 0.000 1.047 166 K CA 1.988 58.279 56.287 0.006 0.000 0.935 166 K CB -0.248 32.258 32.500 0.010 0.000 0.728 166 K HN 0.596 nan 8.250 nan 0.000 0.452 167 D N 0.691 121.070 120.400 -0.035 0.000 2.350 167 D HA 0.016 4.656 4.640 -0.000 0.000 0.213 167 D C 0.489 176.735 176.300 -0.089 0.000 1.031 167 D CA 0.022 53.990 54.000 -0.052 0.000 0.861 167 D CB -0.111 40.662 40.800 -0.045 0.000 0.926 167 D HN 0.301 nan 8.370 nan 0.000 0.520 168 I N -0.109 120.387 120.570 -0.123 0.000 2.872 168 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 168 I C 0.113 176.091 176.117 -0.233 0.000 1.216 168 I CA 0.152 61.319 61.300 -0.221 0.000 1.424 168 I CB 0.548 38.319 38.000 -0.382 0.000 1.351 168 I HN -0.300 nan 8.210 nan 0.000 0.592 169 E N 5.144 125.186 120.200 -0.263 0.000 2.340 169 E HA 0.468 4.817 4.350 -0.000 0.000 0.273 169 E C -2.638 173.755 176.600 -0.345 0.000 0.891 169 E CA -1.846 54.395 56.400 -0.265 0.000 0.757 169 E CB 1.608 31.199 29.700 -0.180 0.000 1.231 169 E HN 0.515 nan 8.360 nan 0.000 0.439 170 P HA 0.056 nan 4.420 nan 0.000 0.267 170 P C -0.413 176.702 177.300 -0.308 0.000 1.200 170 P CA -0.160 62.602 63.100 -0.563 0.000 0.772 170 P CB 0.386 31.345 31.700 -1.234 0.000 0.855 171 A N 5.062 127.763 122.820 -0.199 0.000 2.587 171 A HA 0.061 4.381 4.320 -0.000 0.000 0.235 171 A C -1.079 176.451 177.584 -0.090 0.000 1.044 171 A CA -0.483 51.491 52.037 -0.105 0.000 0.754 171 A CB -1.216 17.757 19.000 -0.046 0.000 0.968 171 A HN 0.421 nan 8.150 nan 0.000 0.509 172 P HA -0.182 nan 4.420 nan 0.000 0.216 172 P C 1.095 178.379 177.300 -0.025 0.000 1.150 172 P CA 1.704 64.775 63.100 -0.047 0.000 0.843 172 P CB 0.161 31.838 31.700 -0.037 0.000 0.787 173 E N -0.801 119.389 120.200 -0.016 0.000 2.153 173 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 173 E C 2.039 178.641 176.600 0.004 0.000 0.988 173 E CA 1.053 57.452 56.400 -0.003 0.000 0.811 173 E CB -0.421 29.281 29.700 0.004 0.000 0.746 173 E HN 0.183 nan 8.360 nan 0.000 0.466 174 A N 1.710 124.543 122.820 0.021 0.000 1.873 174 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 174 A C 1.930 179.579 177.584 0.109 0.000 1.186 174 A CA 1.308 53.395 52.037 0.083 0.000 0.616 174 A CB -0.239 18.870 19.000 0.181 0.000 0.823 174 A HN 0.040 nan 8.150 nan 0.000 0.442 175 K N -0.286 120.150 120.400 0.060 0.000 2.152 175 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 175 K C 1.827 178.445 176.600 0.030 0.000 1.048 175 K CA 1.191 57.515 56.287 0.061 0.000 0.933 175 K CB -0.253 32.242 32.500 -0.008 0.000 0.721 175 K HN 0.436 nan 8.250 nan 0.000 0.447 176 A N 0.704 123.528 122.820 0.007 0.000 2.275 176 A HA 0.156 4.476 4.320 -0.000 0.000 0.212 176 A C 0.810 178.389 177.584 -0.008 0.000 1.201 176 A CA -0.030 52.008 52.037 0.002 0.000 0.843 176 A CB -0.303 18.698 19.000 0.001 0.000 0.873 176 A HN 0.364 nan 8.150 nan 0.000 0.492 177 L N -0.591 120.606 121.223 -0.042 0.000 3.865 177 L HA -0.191 4.149 4.340 -0.000 0.000 0.408 177 L C -0.465 176.388 176.870 -0.029 0.000 1.209 177 L CA 0.090 54.869 54.840 -0.101 0.000 0.940 177 L CB -2.005 40.014 42.059 -0.067 0.000 1.971 177 L HN 0.375 nan 8.230 nan 0.000 0.899 178 E N 0.144 120.336 120.200 -0.013 0.000 2.390 178 E HA 0.097 4.447 4.350 -0.000 0.000 0.261 178 E C -1.173 175.439 176.600 0.018 0.000 1.076 178 E CA -1.553 54.854 56.400 0.011 0.000 0.905 178 E CB 0.482 30.188 29.700 0.011 0.000 0.984 178 E HN -0.002 nan 8.360 nan 0.000 0.427 179 P HA -0.186 nan 4.420 nan 0.000 0.216 179 P C 1.299 178.625 177.300 0.044 0.000 1.150 179 P CA 1.784 64.913 63.100 0.048 0.000 0.843 179 P CB 0.137 31.863 31.700 0.044 0.000 0.787 180 S N -1.656 114.064 115.700 0.035 0.000 2.481 180 S HA 0.019 4.489 4.470 -0.000 0.000 0.231 180 S C 1.926 176.550 174.600 0.040 0.000 0.996 180 S CA 1.045 59.267 58.200 0.037 0.000 0.942 180 S CB -1.331 61.886 63.200 0.029 0.000 0.768 180 S HN 0.226 nan 8.310 nan 0.000 0.520 181 G N 1.128 109.945 108.800 0.028 0.000 3.337 181 G HA2 0.459 4.418 3.960 -0.000 0.000 0.246 181 G HA3 0.459 4.418 3.960 -0.000 0.000 0.246 181 G C 0.094 175.000 174.900 0.009 0.000 1.131 181 G CA 0.294 45.411 45.100 0.029 0.000 0.773 181 G HN 0.750 nan 8.290 nan 0.000 0.544 182 V N -1.132 118.784 119.914 0.004 0.000 2.962 182 V HA 0.772 4.892 4.120 -0.000 0.000 0.313 182 V C 0.033 176.190 176.094 0.105 0.000 1.099 182 V CA -1.740 60.548 62.300 -0.019 0.000 0.971 182 V CB 1.888 33.617 31.823 -0.156 0.000 1.028 182 V HN 0.279 nan 8.190 nan 0.000 0.430 183 I N 0.731 121.401 120.570 0.166 0.000 2.764 183 I HA 0.557 4.727 4.170 -0.000 0.000 0.294 183 I C 0.537 176.765 176.117 0.185 0.000 1.045 183 I CA 0.009 61.424 61.300 0.192 0.000 1.340 183 I CB 1.311 39.471 38.000 0.268 0.000 1.436 183 I HN 0.666 nan 8.210 nan 0.000 0.567 184 S N 3.847 119.597 115.700 0.083 0.000 2.525 184 S HA 0.020 4.490 4.470 -0.000 0.000 0.285 184 S C 0.370 174.974 174.600 0.007 0.000 1.283 184 S CA -0.004 58.219 58.200 0.038 0.000 1.072 184 S CB -0.355 62.827 63.200 -0.030 0.000 0.867 184 S HN 0.847 nan 8.310 nan 0.000 0.492 185 N N 1.000 119.691 118.700 -0.016 0.000 2.735 185 N HA -0.193 4.546 4.740 -0.000 0.000 0.248 185 N C -0.327 175.094 175.510 -0.148 0.000 1.083 185 N CA 0.788 53.755 53.050 -0.138 0.000 0.703 185 N CB -2.003 36.417 38.487 -0.111 0.000 1.005 185 N HN 0.820 nan 8.380 nan 0.000 0.550 186 Y N -0.922 119.378 120.300 -0.001 0.000 2.903 186 Y HA 0.116 4.666 4.550 -0.000 0.000 0.338 186 Y C 0.853 176.746 175.900 -0.011 0.000 1.265 186 Y CA -0.437 57.669 58.100 0.010 0.000 1.532 186 Y CB -0.019 38.440 38.460 -0.002 0.000 1.293 186 Y HN 0.048 nan 8.280 nan 0.000 0.609 187 T N 5.744 120.338 114.554 0.067 0.000 2.901 187 T HA 0.154 4.504 4.350 -0.000 0.000 0.301 187 T C -0.103 174.589 174.700 -0.013 0.000 1.012 187 T CA -0.445 61.635 62.100 -0.034 0.000 1.135 187 T CB 0.265 69.146 68.868 0.022 0.000 0.936 187 T HN 0.838 nan 8.240 nan 0.000 0.539 188 N N 0.000 118.638 118.700 -0.104 0.000 1.763 188 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 188 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 188 N CB 0.000 38.483 38.487 -0.008 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667