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 1jc9_1_A DATA FIRST_RESID 45 DATA SEQUENCE DPTDcADILL NGYRSSGGYR IWPKSWMTVG TLNVYcDMET DGGGWTVIQR DATA SEQUENCE RGNYGNPSDY FYKPWKNYKL GFGNIEKDFW LGNDRIFALT NQRNYMIRFD DATA SEQUENCE LKDKENDTRY AIYQDFWIEN EDYLYCLHIG NYSGDAGNSF GRHNGHNFST DATA SEQUENCE IDKDHDTHET HcAQTYKGGW WYDRcHESNL NGLYLNGEHN SYADGIEWRA DATA SEQUENCE WKGYHYSLPQ VEMKIRPVEF 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.256 176.300 -0.074 0.000 2.045 45 D CA 0.000 53.799 54.000 -0.334 0.000 0.868 45 D CB 0.000 40.632 40.800 -0.280 0.000 0.688 46 P HA 0.148 nan 4.420 nan 0.000 0.271 46 P C 0.731 178.129 177.300 0.163 0.000 1.226 46 P CA 0.452 63.600 63.100 0.079 0.000 0.765 46 P CB 1.121 32.855 31.700 0.057 0.000 0.835 47 T N -0.875 113.754 114.554 0.125 0.000 3.065 47 T HA 0.098 4.460 4.350 0.021 0.000 0.252 47 T C 0.289 175.062 174.700 0.123 0.000 1.099 47 T CA 0.361 62.551 62.100 0.151 0.000 1.063 47 T CB -0.261 68.689 68.868 0.137 0.000 0.948 47 T HN 0.558 nan 8.240 nan 0.000 0.506 48 D N -1.693 118.759 120.400 0.088 0.000 2.865 48 D HA 0.230 4.882 4.640 0.021 0.000 0.343 48 D C 0.457 176.756 176.300 -0.003 0.000 1.372 48 D CA -0.603 53.434 54.000 0.062 0.000 0.862 48 D CB 0.469 41.352 40.800 0.138 0.000 1.425 48 D HN -0.038 nan 8.370 nan 0.000 0.501 49 c N 0.069 118.651 118.600 -0.031 0.000 2.432 49 c HA 0.321 4.903 4.570 0.021 0.000 0.282 49 c C 2.652 176.660 174.090 -0.137 0.000 1.388 49 c CA 1.194 57.455 56.329 -0.113 0.000 1.777 49 c CB -1.586 40.875 42.510 -0.081 0.000 1.882 49 c HN 0.679 nan 8.230 nan 0.000 0.520 50 A N 1.003 123.748 122.820 -0.126 0.000 1.898 50 A HA -0.173 4.160 4.320 0.021 0.000 0.216 50 A C 1.794 179.395 177.584 0.028 0.000 1.181 50 A CA 1.973 53.935 52.037 -0.125 0.000 0.620 50 A CB -0.495 18.415 19.000 -0.150 0.000 0.819 50 A HN 0.485 nan 8.150 nan 0.000 0.442 51 D N 0.118 120.525 120.400 0.011 0.000 2.117 51 D HA -0.117 4.535 4.640 0.021 0.000 0.197 51 D C 1.885 178.185 176.300 -0.001 0.000 0.987 51 D CA 0.873 54.886 54.000 0.021 0.000 0.829 51 D CB -0.263 40.551 40.800 0.023 0.000 0.961 51 D HN 0.323 nan 8.370 nan 0.000 0.460 52 I N 0.640 121.167 120.570 -0.072 0.000 2.208 52 I HA -0.214 3.968 4.170 0.021 0.000 0.245 52 I C 2.406 178.499 176.117 -0.041 0.000 1.097 52 I CA 0.684 61.891 61.300 -0.155 0.000 1.363 52 I CB -0.796 36.926 38.000 -0.464 0.000 1.051 52 I HN 0.079 nan 8.210 nan 0.000 0.413 53 L N 0.862 122.063 121.223 -0.037 0.000 2.056 53 L HA -0.124 4.228 4.340 0.021 0.000 0.207 53 L C 2.332 179.244 176.870 0.070 0.000 1.078 53 L CA 1.689 56.551 54.840 0.036 0.000 0.749 53 L CB -0.579 41.527 42.059 0.077 0.000 0.901 53 L HN 0.108 nan 8.230 nan 0.000 0.433 54 L N -0.220 121.048 121.223 0.074 0.000 2.362 54 L HA -0.135 4.218 4.340 0.021 0.000 0.219 54 L C 1.335 178.227 176.870 0.036 0.000 1.134 54 L CA 0.516 55.382 54.840 0.044 0.000 0.807 54 L CB -0.694 41.386 42.059 0.036 0.000 0.927 54 L HN 0.369 nan 8.230 nan 0.000 0.447 55 N N 0.153 118.900 118.700 0.077 0.000 2.383 55 N HA 0.054 4.807 4.740 0.021 0.000 0.192 55 N C 1.412 176.957 175.510 0.059 0.000 1.141 55 N CA 0.943 54.056 53.050 0.105 0.000 0.851 55 N CB 0.957 39.564 38.487 0.200 0.000 0.976 55 N HN 0.405 nan 8.380 nan 0.000 0.465 56 G N -0.192 108.616 108.800 0.012 0.000 2.213 56 G HA2 -0.264 3.709 3.960 0.021 0.000 0.226 56 G HA3 -0.264 3.709 3.960 0.021 0.000 0.226 56 G C -0.404 174.389 174.900 -0.178 0.000 0.992 56 G CA -0.445 44.584 45.100 -0.118 0.000 0.632 56 G HN 0.327 nan 8.290 nan 0.000 0.511 57 Y N 1.694 121.985 120.300 -0.015 0.000 2.531 57 Y HA 0.542 5.104 4.550 0.020 0.000 0.347 57 Y C 1.702 177.599 175.900 -0.005 0.000 1.024 57 Y CA -0.418 57.690 58.100 0.013 0.000 1.306 57 Y CB 0.731 39.193 38.460 0.004 0.000 1.149 57 Y HN -0.001 nan 8.280 nan 0.000 0.527 58 R N 0.759 121.334 120.500 0.125 0.000 2.334 58 R HA 0.102 4.455 4.340 0.021 0.000 0.212 58 R C 0.156 176.529 176.300 0.121 0.000 0.897 58 R CA 0.059 56.216 56.100 0.095 0.000 1.056 58 R CB 0.115 30.447 30.300 0.054 0.000 1.046 58 R HN 0.591 nan 8.270 nan 0.000 0.513 59 S N 0.156 115.964 115.700 0.180 0.000 2.541 59 S HA 0.428 4.911 4.470 0.021 0.000 0.283 59 S C 0.208 174.922 174.600 0.189 0.000 1.196 59 S CA -0.585 57.712 58.200 0.161 0.000 1.062 59 S CB 2.168 65.449 63.200 0.135 0.000 1.009 59 S HN -0.061 nan 8.310 nan 0.000 0.502 60 S N 1.669 117.438 115.700 0.114 0.000 2.572 60 S HA 0.730 5.212 4.470 0.021 0.000 0.279 60 S C 0.714 175.243 174.600 -0.119 0.000 1.341 60 S CA 0.306 58.526 58.200 0.033 0.000 1.043 60 S CB 0.457 63.727 63.200 0.117 0.000 0.887 60 S HN 1.430 nan 8.310 nan 0.000 0.516 61 G N 0.394 108.873 108.800 -0.535 0.000 2.356 61 G HA2 0.415 4.387 3.960 0.021 0.000 0.288 61 G HA3 0.415 4.387 3.960 0.021 0.000 0.288 61 G C -0.524 173.994 174.900 -0.638 0.000 1.302 61 G CA -0.509 44.213 45.100 -0.630 0.000 0.887 61 G HN 0.923 nan 8.290 nan 0.000 0.521 62 G N -0.999 107.532 108.800 -0.448 0.000 2.390 62 G HA2 0.618 4.590 3.960 0.021 0.000 0.270 62 G HA3 0.618 4.590 3.960 0.021 0.000 0.270 62 G C -1.132 173.493 174.900 -0.458 0.000 1.211 62 G CA -0.058 44.858 45.100 -0.306 0.000 0.842 62 G HN 0.633 nan 8.290 nan 0.000 0.519 63 Y N -0.087 120.105 120.300 -0.180 0.000 2.553 63 Y HA 0.494 5.056 4.550 0.021 0.000 0.347 63 Y C 0.379 176.187 175.900 -0.154 0.000 1.019 63 Y CA -1.065 56.932 58.100 -0.170 0.000 1.032 63 Y CB 2.262 40.611 38.460 -0.184 0.000 1.284 63 Y HN 0.542 nan 8.280 nan 0.000 0.466 64 R N 3.791 124.298 120.500 0.012 0.000 2.297 64 R HA 0.690 5.042 4.340 0.021 0.000 0.308 64 R C -1.120 175.132 176.300 -0.080 0.000 1.029 64 R CA -0.362 55.663 56.100 -0.125 0.000 0.929 64 R CB 0.446 30.616 30.300 -0.216 0.000 1.046 64 R HN 0.790 nan 8.270 nan 0.000 0.461 65 I N -0.421 120.054 120.570 -0.158 0.000 2.957 65 I HA 0.522 4.704 4.170 0.021 0.000 0.310 65 I C -0.904 175.145 176.117 -0.114 0.000 1.063 65 I CA -1.052 60.252 61.300 0.007 0.000 1.033 65 I CB 2.151 40.172 38.000 0.035 0.000 1.230 65 I HN 0.574 nan 8.210 nan 0.000 0.447 66 W N 4.313 125.598 121.300 -0.026 0.000 2.374 66 W HA 0.359 5.028 4.660 0.016 0.000 0.302 66 W C -2.467 174.114 176.519 0.102 0.000 0.942 66 W CA -1.408 55.931 57.345 -0.010 0.000 1.666 66 W CB 1.377 30.761 29.460 -0.128 0.000 1.593 66 W HN 0.291 nan 8.180 nan 0.000 0.412 67 P HA 0.011 nan 4.420 nan 0.000 0.270 67 P C 0.769 178.259 177.300 0.316 0.000 1.223 67 P CA 0.379 63.610 63.100 0.220 0.000 0.785 67 P CB 1.482 33.257 31.700 0.124 0.000 0.923 68 K N 0.395 120.922 120.400 0.210 0.000 2.211 68 K HA -0.042 4.290 4.320 0.021 0.000 0.204 68 K C 1.300 177.958 176.600 0.096 0.000 1.047 68 K CA 1.361 57.761 56.287 0.188 0.000 0.935 68 K CB -0.295 32.260 32.500 0.091 0.000 0.728 68 K HN 0.369 nan 8.250 nan 0.000 0.452 69 S N 1.103 116.841 115.700 0.064 0.000 2.618 69 S HA 0.013 4.496 4.470 0.021 0.000 0.242 69 S C 0.999 175.591 174.600 -0.014 0.000 0.972 69 S CA -0.599 57.587 58.200 -0.023 0.000 1.004 69 S CB -0.219 62.989 63.200 0.013 0.000 0.778 69 S HN 0.460 nan 8.310 nan 0.000 0.459 70 W N 0.943 122.283 121.300 0.066 0.000 2.364 70 W HA -0.152 4.508 4.660 0.000 0.000 0.281 70 W C 1.084 177.634 176.519 0.052 0.000 1.219 70 W CA 0.579 57.955 57.345 0.050 0.000 1.220 70 W CB -0.945 28.569 29.460 0.089 0.000 1.127 70 W HN 0.323 nan 8.180 nan 0.000 0.556 71 M N 1.374 120.489 119.600 -0.808 0.000 2.267 71 M HA -0.165 4.327 4.480 0.021 0.000 0.263 71 M C 2.242 178.419 176.300 -0.205 0.000 1.063 71 M CA 2.945 57.809 55.300 -0.727 0.000 1.090 71 M CB -0.444 31.660 32.600 -0.827 0.000 1.392 71 M HN 0.176 nan 8.290 nan 0.000 0.422 72 T N -2.989 111.502 114.554 -0.106 0.000 3.053 72 T HA 0.035 4.397 4.350 0.021 0.000 0.236 72 T C 1.514 176.244 174.700 0.050 0.000 0.996 72 T CA 0.634 62.730 62.100 -0.007 0.000 1.185 72 T CB -0.807 68.073 68.868 0.019 0.000 0.892 72 T HN 0.268 nan 8.240 nan 0.000 0.432 73 V N -0.285 119.673 119.914 0.073 0.000 3.129 73 V HA 0.547 4.680 4.120 0.021 0.000 0.259 73 V C 1.508 177.652 176.094 0.082 0.000 1.116 73 V CA 0.182 62.531 62.300 0.081 0.000 1.127 73 V CB -1.623 30.251 31.823 0.085 0.000 0.742 73 V HN 1.113 nan 8.190 nan 0.000 0.474 74 G N 0.926 109.808 108.800 0.138 0.000 2.757 74 G HA2 -0.084 3.888 3.960 0.021 0.000 0.638 74 G HA3 -0.084 3.888 3.960 0.021 0.000 0.638 74 G C -0.133 174.804 174.900 0.061 0.000 1.344 74 G CA -0.108 45.085 45.100 0.155 0.000 0.855 74 G HN 1.375 nan 8.290 nan 0.000 0.537 75 T N -1.309 113.173 114.554 -0.120 0.000 2.868 75 T HA 0.688 5.050 4.350 0.021 0.000 0.292 75 T C 0.436 174.984 174.700 -0.252 0.000 1.028 75 T CA 0.133 62.003 62.100 -0.383 0.000 1.059 75 T CB 1.150 69.489 68.868 -0.883 0.000 0.991 75 T HN 1.230 nan 8.240 nan 0.000 0.531 76 L N 0.981 122.052 121.223 -0.253 0.000 2.393 76 L HA 0.536 4.889 4.340 0.021 0.000 0.260 76 L C -0.402 176.369 176.870 -0.166 0.000 1.002 76 L CA -1.344 53.398 54.840 -0.163 0.000 0.818 76 L CB 1.936 43.936 42.059 -0.097 0.000 1.369 76 L HN 0.546 nan 8.230 nan 0.000 0.412 77 N N 1.674 120.292 118.700 -0.137 0.000 2.422 77 N HA 0.529 5.282 4.740 0.021 0.000 0.266 77 N C -0.825 174.623 175.510 -0.103 0.000 1.007 77 N CA -0.129 52.847 53.050 -0.123 0.000 0.941 77 N CB 2.153 40.562 38.487 -0.130 0.000 1.115 77 N HN 0.477 nan 8.380 nan 0.000 0.492 78 V N 0.426 120.305 119.914 -0.060 0.000 3.001 78 V HA 0.548 4.681 4.120 0.021 0.000 0.314 78 V C -0.920 175.187 176.094 0.022 0.000 1.099 78 V CA -1.023 61.261 62.300 -0.026 0.000 0.989 78 V CB 1.803 33.632 31.823 0.010 0.000 1.040 78 V HN 0.505 nan 8.190 nan 0.000 0.434 79 Y N 1.651 121.918 120.300 -0.055 0.000 2.326 79 Y HA 0.644 5.207 4.550 0.021 0.000 0.337 79 Y C -0.023 175.935 175.900 0.096 0.000 1.023 79 Y CA -0.481 57.621 58.100 0.004 0.000 1.143 79 Y CB 0.935 39.367 38.460 -0.047 0.000 1.183 79 Y HN 0.925 nan 8.280 nan 0.000 0.485 80 c N 6.029 124.508 118.600 -0.202 0.000 2.281 80 c HA 0.230 4.812 4.570 0.021 0.000 0.325 80 c C -0.333 173.765 174.090 0.014 0.000 1.282 80 c CA -0.925 55.393 56.329 -0.017 0.000 1.640 80 c CB 0.054 42.524 42.510 -0.066 0.000 2.288 80 c HN 0.748 nan 8.230 nan 0.000 0.507 81 D N 3.861 124.409 120.400 0.246 0.000 2.380 81 D HA 0.245 4.897 4.640 0.021 0.000 0.230 81 D C 0.495 176.941 176.300 0.243 0.000 1.154 81 D CA -0.266 53.913 54.000 0.299 0.000 0.859 81 D CB 0.693 41.669 40.800 0.294 0.000 1.045 81 D HN 0.361 nan 8.370 nan 0.000 0.495 82 M N 2.558 122.259 119.600 0.170 0.000 2.419 82 M HA 0.159 4.651 4.480 0.021 0.000 0.252 82 M C 0.800 177.191 176.300 0.153 0.000 1.143 82 M CA 0.190 55.572 55.300 0.137 0.000 0.985 82 M CB -0.028 32.628 32.600 0.094 0.000 1.489 82 M HN 0.429 nan 8.290 nan 0.000 0.484 83 E N -0.074 120.228 120.200 0.170 0.000 2.256 83 E HA 0.076 4.439 4.350 0.021 0.000 0.198 83 E C 0.143 176.828 176.600 0.142 0.000 0.908 83 E CA 0.287 56.768 56.400 0.135 0.000 0.915 83 E CB 0.321 30.086 29.700 0.108 0.000 0.890 83 E HN 0.224 nan 8.360 nan 0.000 0.484 84 T N 2.608 117.252 114.554 0.150 0.000 2.829 84 T HA -0.047 4.315 4.350 0.021 0.000 0.293 84 T C -0.111 174.757 174.700 0.280 0.000 0.970 84 T CA 0.431 62.591 62.100 0.100 0.000 1.168 84 T CB 0.198 68.993 68.868 -0.121 0.000 0.911 84 T HN 0.230 nan 8.240 nan 0.000 0.535 85 D N 2.442 122.940 120.400 0.163 0.000 2.720 85 D HA -0.217 4.436 4.640 0.021 0.000 0.229 85 D C 1.235 177.687 176.300 0.253 0.000 1.198 85 D CA 1.989 56.106 54.000 0.194 0.000 0.639 85 D CB -1.252 39.674 40.800 0.210 0.000 1.003 85 D HN 1.094 nan 8.370 nan 0.000 0.411 86 G N -1.455 107.466 108.800 0.201 0.000 2.234 86 G HA2 0.112 4.084 3.960 0.021 0.000 0.235 86 G HA3 0.112 4.084 3.960 0.021 0.000 0.235 86 G C 1.480 176.503 174.900 0.204 0.000 0.997 86 G CA 0.593 45.814 45.100 0.202 0.000 0.623 86 G HN 1.837 nan 8.290 nan 0.000 0.514 87 G N -0.858 108.067 108.800 0.208 0.000 2.681 87 G HA2 0.448 4.421 3.960 0.021 0.000 0.220 87 G HA3 0.448 4.421 3.960 0.021 0.000 0.220 87 G C 1.427 176.175 174.900 -0.253 0.000 1.353 87 G CA 1.478 46.660 45.100 0.136 0.000 0.872 87 G HN 2.533 nan 8.290 nan 0.000 0.557 88 G N -2.496 106.171 108.800 -0.222 0.000 2.143 88 G HA2 -0.162 3.810 3.960 0.021 0.000 0.249 88 G HA3 -0.162 3.810 3.960 0.021 0.000 0.249 88 G C 0.338 174.941 174.900 -0.495 0.000 0.981 88 G CA 1.001 45.809 45.100 -0.486 0.000 0.665 88 G HN 1.530 nan 8.290 nan 0.000 0.528 89 W N 0.757 121.953 121.300 -0.173 0.000 2.316 89 W HA 0.597 5.270 4.660 0.023 0.000 0.311 89 W C 0.527 177.029 176.519 -0.029 0.000 1.217 89 W CA -0.374 56.913 57.345 -0.096 0.000 1.199 89 W CB 1.142 30.572 29.460 -0.051 0.000 1.202 89 W HN 0.022 nan 8.180 nan 0.000 0.528 90 T N 3.317 118.004 114.554 0.222 0.000 2.733 90 T HA 0.312 4.674 4.350 0.021 0.000 0.294 90 T C -0.125 174.681 174.700 0.177 0.000 0.956 90 T CA -0.619 61.571 62.100 0.150 0.000 0.987 90 T CB 0.472 69.378 68.868 0.063 0.000 0.920 90 T HN 0.075 nan 8.240 nan 0.000 0.470 91 V N 5.795 125.849 119.914 0.233 0.000 2.530 91 V HA 0.233 4.365 4.120 0.021 0.000 0.282 91 V C 1.384 177.613 176.094 0.225 0.000 1.048 91 V CA -0.114 62.322 62.300 0.227 0.000 0.997 91 V CB 0.581 32.609 31.823 0.342 0.000 0.987 91 V HN 0.925 nan 8.190 nan 0.000 0.477 92 I N 0.390 120.963 120.570 0.005 0.000 4.139 92 I HA 0.434 4.616 4.170 0.021 0.000 0.335 92 I C 0.454 176.240 176.117 -0.552 0.000 1.327 92 I CA 0.390 61.589 61.300 -0.168 0.000 1.112 92 I CB 0.541 38.387 38.000 -0.257 0.000 1.058 92 I HN 0.604 nan 8.210 nan 0.000 0.396 93 Q N 2.281 121.741 119.800 -0.567 0.000 2.479 93 Q HA 0.490 4.842 4.340 0.021 0.000 0.276 93 Q C -1.776 173.963 176.000 -0.435 0.000 0.989 93 Q CA -0.562 54.850 55.803 -0.651 0.000 0.864 93 Q CB 3.255 31.970 28.738 -0.038 0.000 1.444 93 Q HN 0.493 nan 8.270 nan 0.000 0.388 94 R N 2.315 122.598 120.500 -0.362 0.000 2.561 94 R HA 0.547 4.899 4.340 0.021 0.000 0.266 94 R C -1.451 174.905 176.300 0.094 0.000 1.091 94 R CA -0.545 55.534 56.100 -0.035 0.000 0.927 94 R CB 1.299 31.662 30.300 0.104 0.000 1.240 94 R HN 0.542 nan 8.270 nan 0.000 0.449 95 R N 1.425 121.992 120.500 0.113 0.000 2.621 95 R HA 0.720 5.072 4.340 0.021 0.000 0.292 95 R C -0.571 175.867 176.300 0.230 0.000 0.969 95 R CA -0.828 55.349 56.100 0.129 0.000 0.887 95 R CB 2.000 32.328 30.300 0.046 0.000 1.180 95 R HN 0.887 nan 8.270 nan 0.000 0.450 96 G N 0.565 109.462 108.800 0.160 0.000 2.550 96 G HA2 0.083 4.056 3.960 0.021 0.000 0.293 96 G HA3 0.083 4.056 3.960 0.021 0.000 0.293 96 G C -1.443 173.083 174.900 -0.623 0.000 1.402 96 G CA -0.621 44.382 45.100 -0.162 0.000 0.784 96 G HN 0.356 nan 8.290 nan 0.000 0.482 97 N N 0.195 118.475 118.700 -0.700 0.000 2.719 97 N HA 0.259 5.011 4.740 0.021 0.000 0.243 97 N C -0.689 174.457 175.510 -0.607 0.000 1.104 97 N CA -0.294 52.395 53.050 -0.601 0.000 0.981 97 N CB 0.148 38.481 38.487 -0.257 0.000 1.290 97 N HN 0.447 nan 8.380 nan 0.000 0.513 98 Y N 0.038 120.218 120.300 -0.200 0.000 2.531 98 Y HA 0.314 4.877 4.550 0.021 0.000 0.249 98 Y C 1.759 177.581 175.900 -0.130 0.000 1.168 98 Y CA 0.035 58.060 58.100 -0.124 0.000 1.226 98 Y CB 0.599 39.004 38.460 -0.091 0.000 1.177 98 Y HN 0.566 nan 8.280 nan 0.000 0.527 99 G N -0.346 108.418 108.800 -0.060 0.000 2.195 99 G HA2 -0.251 3.721 3.960 0.021 0.000 0.224 99 G HA3 -0.251 3.721 3.960 0.021 0.000 0.224 99 G C 0.167 175.006 174.900 -0.101 0.000 0.990 99 G CA -0.409 44.653 45.100 -0.064 0.000 0.639 99 G HN 0.243 nan 8.290 nan 0.000 0.514 100 N N 1.756 120.358 118.700 -0.162 0.000 2.483 100 N HA 0.479 5.232 4.740 0.021 0.000 0.269 100 N C -2.291 173.156 175.510 -0.105 0.000 1.209 100 N CA -0.830 52.071 53.050 -0.249 0.000 0.969 100 N CB 0.518 38.630 38.487 -0.626 0.000 1.173 100 N HN 0.105 nan 8.380 nan 0.000 0.475 101 P HA 0.010 nan 4.420 nan 0.000 0.268 101 P C 0.710 178.090 177.300 0.134 0.000 1.208 101 P CA -0.084 63.057 63.100 0.067 0.000 0.777 101 P CB 0.460 32.224 31.700 0.107 0.000 0.875 102 S N 0.141 115.913 115.700 0.119 0.000 2.469 102 S HA -0.157 4.325 4.470 0.021 0.000 0.238 102 S C 0.966 175.680 174.600 0.190 0.000 0.998 102 S CA 1.232 59.534 58.200 0.170 0.000 0.957 102 S CB -0.688 62.582 63.200 0.117 0.000 0.764 102 S HN 0.624 nan 8.310 nan 0.000 0.514 103 D N -0.659 119.845 120.400 0.173 0.000 2.525 103 D HA 0.035 4.688 4.640 0.021 0.000 0.229 103 D C 0.871 177.351 176.300 0.299 0.000 1.202 103 D CA -0.652 53.455 54.000 0.179 0.000 0.828 103 D CB -0.714 40.110 40.800 0.041 0.000 1.008 103 D HN 0.371 nan 8.370 nan 0.000 0.493 104 Y N 0.664 121.099 120.300 0.225 0.000 2.274 104 Y HA -0.064 4.498 4.550 0.020 0.000 0.290 104 Y C 0.826 176.839 175.900 0.189 0.000 1.145 104 Y CA 1.133 59.360 58.100 0.211 0.000 1.203 104 Y CB -0.195 38.442 38.460 0.296 0.000 0.984 104 Y HN -0.074 nan 8.280 nan 0.000 0.533 105 F N -1.666 118.353 119.950 0.115 0.000 2.732 105 F HA 0.085 4.624 4.527 0.020 0.000 0.303 105 F C 0.262 176.146 175.800 0.140 0.000 1.110 105 F CA -0.339 57.721 58.000 0.101 0.000 1.355 105 F CB -0.813 38.373 39.000 0.309 0.000 1.081 105 F HN -0.039 nan 8.300 nan 0.000 0.565 106 Y N 2.628 122.980 120.300 0.087 0.000 2.667 106 Y HA 0.297 4.859 4.550 0.021 0.000 0.340 106 Y C 0.087 175.957 175.900 -0.050 0.000 1.303 106 Y CA -0.603 57.531 58.100 0.056 0.000 1.769 106 Y CB -0.984 37.497 38.460 0.035 0.000 1.804 106 Y HN -0.102 nan 8.280 nan 0.000 0.451 107 K N 4.448 124.744 120.400 -0.173 0.000 2.350 107 K HA 0.495 4.828 4.320 0.021 0.000 0.241 107 K C -2.697 173.860 176.600 -0.071 0.000 0.994 107 K CA -2.122 53.992 56.287 -0.289 0.000 0.839 107 K CB 1.896 33.984 32.500 -0.687 0.000 1.244 107 K HN 0.187 nan 8.250 nan 0.000 0.443 108 P HA -0.069 nan 4.420 nan 0.000 0.277 108 P C 0.445 177.914 177.300 0.282 0.000 1.271 108 P CA -0.445 62.711 63.100 0.092 0.000 0.795 108 P CB 0.676 32.404 31.700 0.046 0.000 1.101 109 W N 1.708 123.100 121.300 0.152 0.000 2.304 109 W HA -0.229 4.443 4.660 0.020 0.000 0.315 109 W C 1.960 178.615 176.519 0.226 0.000 1.233 109 W CA 2.257 59.743 57.345 0.235 0.000 1.261 109 W CB -0.505 29.071 29.460 0.193 0.000 1.150 109 W HN 0.440 nan 8.180 nan 0.000 0.494 110 K N 0.342 120.956 120.400 0.357 0.000 2.063 110 K HA -0.228 4.104 4.320 0.021 0.000 0.208 110 K C 1.768 178.432 176.600 0.107 0.000 1.048 110 K CA 1.878 58.296 56.287 0.219 0.000 0.928 110 K CB -0.487 32.117 32.500 0.173 0.000 0.713 110 K HN 0.081 nan 8.250 nan 0.000 0.442 111 N N -0.263 118.474 118.700 0.061 0.000 2.142 111 N HA -0.154 4.598 4.740 0.021 0.000 0.186 111 N C 1.711 177.282 175.510 0.101 0.000 1.023 111 N CA 1.235 54.286 53.050 0.002 0.000 0.852 111 N CB -0.274 38.043 38.487 -0.282 0.000 0.998 111 N HN 0.270 nan 8.380 nan 0.000 0.424 112 Y N 1.695 122.042 120.300 0.078 0.000 2.373 112 Y HA -0.052 4.510 4.550 0.020 0.000 0.293 112 Y C 2.505 178.325 175.900 -0.132 0.000 1.129 112 Y CA 0.986 59.078 58.100 -0.013 0.000 1.226 112 Y CB -0.014 38.335 38.460 -0.185 0.000 1.000 112 Y HN 0.028 nan 8.280 nan 0.000 0.549 113 K N 0.339 120.684 120.400 -0.092 0.000 2.031 113 K HA -0.117 4.215 4.320 0.021 0.000 0.205 113 K C 1.567 178.159 176.600 -0.014 0.000 1.049 113 K CA 1.450 57.655 56.287 -0.138 0.000 0.939 113 K CB -0.281 32.199 32.500 -0.032 0.000 0.717 113 K HN 0.322 nan 8.250 nan 0.000 0.438 114 L N -0.004 121.246 121.223 0.046 0.000 2.375 114 L HA 0.210 4.562 4.340 0.021 0.000 0.215 114 L C 0.792 177.691 176.870 0.049 0.000 1.108 114 L CA 0.257 55.129 54.840 0.053 0.000 0.830 114 L CB 0.046 42.144 42.059 0.065 0.000 0.959 114 L HN 0.534 nan 8.230 nan 0.000 0.457 115 G N 0.730 109.585 108.800 0.092 0.000 2.663 115 G HA2 -0.107 3.866 3.960 0.021 0.000 0.686 115 G HA3 -0.107 3.866 3.960 0.021 0.000 0.686 115 G C -0.926 174.028 174.900 0.090 0.000 1.246 115 G CA -0.350 44.767 45.100 0.028 0.000 0.795 115 G HN 0.183 nan 8.290 nan 0.000 0.627 116 F N -1.341 118.592 119.950 -0.028 0.000 2.693 116 F HA 0.897 5.436 4.527 0.021 0.000 0.309 116 F C 0.575 176.395 175.800 0.034 0.000 1.129 116 F CA -0.206 57.744 58.000 -0.083 0.000 0.948 116 F CB 1.212 40.039 39.000 -0.288 0.000 1.315 116 F HN 2.555 nan 8.300 nan 0.000 0.447 117 G N 1.394 110.389 108.800 0.325 0.000 2.661 117 G HA2 0.022 3.995 3.960 0.021 0.000 0.685 117 G HA3 0.022 3.995 3.960 0.021 0.000 0.685 117 G C -1.965 173.035 174.900 0.166 0.000 1.298 117 G CA -0.663 44.660 45.100 0.371 0.000 0.855 117 G HN 1.182 nan 8.290 nan 0.000 0.560 118 N N 0.332 119.090 118.700 0.097 0.000 2.419 118 N HA 0.345 5.097 4.740 0.021 0.000 0.277 118 N C 1.986 177.317 175.510 -0.297 0.000 1.006 118 N CA -0.265 52.730 53.050 -0.090 0.000 0.923 118 N CB 1.033 39.467 38.487 -0.088 0.000 1.140 118 N HN 0.991 nan 8.380 nan 0.000 0.488 119 I N 0.338 120.573 120.570 -0.560 0.000 2.800 119 I HA -0.111 4.071 4.170 0.021 0.000 0.266 119 I C 0.721 176.513 176.117 -0.541 0.000 1.249 119 I CA 1.282 61.955 61.300 -1.044 0.000 1.458 119 I CB 0.014 37.584 38.000 -0.716 0.000 1.093 119 I HN 0.447 nan 8.210 nan 0.000 0.466 120 E N 0.992 121.009 120.200 -0.305 0.000 2.472 120 E HA 0.134 4.496 4.350 0.021 0.000 0.196 120 E C 0.675 177.040 176.600 -0.392 0.000 1.033 120 E CA 0.088 56.346 56.400 -0.237 0.000 0.886 120 E CB 0.497 30.142 29.700 -0.090 0.000 0.944 120 E HN 0.610 nan 8.360 nan 0.000 0.492 121 K N 0.647 120.783 120.400 -0.441 0.000 2.221 121 K HA 0.118 4.451 4.320 0.021 0.000 0.294 121 K C -0.708 175.674 176.600 -0.363 0.000 0.960 121 K CA -0.690 55.042 56.287 -0.925 0.000 1.024 121 K CB 0.307 32.340 32.500 -0.778 0.000 3.406 121 K HN -0.081 nan 8.250 nan 0.000 1.152 122 D N 1.216 121.568 120.400 -0.080 0.000 2.225 122 D HA 0.400 5.052 4.640 0.021 0.000 0.248 122 D C -0.340 176.346 176.300 0.643 0.000 1.096 122 D CA -0.237 54.010 54.000 0.413 0.000 0.863 122 D CB 0.629 41.753 40.800 0.540 0.000 1.156 122 D HN 0.322 nan 8.370 nan 0.000 0.450 123 F N -1.755 118.441 119.950 0.409 0.000 2.858 123 F HA 0.595 5.134 4.527 0.019 0.000 0.319 123 F C -2.159 173.736 175.800 0.158 0.000 1.166 123 F CA -1.675 56.431 58.000 0.176 0.000 0.899 123 F CB 1.474 40.474 39.000 0.000 0.000 1.332 123 F HN 0.455 nan 8.300 nan 0.000 0.461 124 W N 4.337 125.251 121.300 -0.643 0.000 2.647 124 W HA 0.411 5.084 4.660 0.023 0.000 0.328 124 W C -0.389 175.935 176.519 -0.325 0.000 1.018 124 W CA -0.904 56.053 57.345 -0.648 0.000 1.245 124 W CB 2.170 31.019 29.460 -1.018 0.000 1.356 124 W HN 0.864 nan 8.180 nan 0.000 0.443 125 L N 5.259 126.143 121.223 -0.565 0.000 2.079 125 L HA 0.129 4.482 4.340 0.021 0.000 0.210 125 L C 0.896 177.580 176.870 -0.311 0.000 1.081 125 L CA 2.789 57.483 54.840 -0.244 0.000 0.752 125 L CB -0.655 41.276 42.059 -0.214 0.000 0.896 125 L HN 0.692 nan 8.230 nan 0.000 0.433 126 G N -1.799 106.669 108.800 -0.552 0.000 3.101 126 G HA2 -0.171 3.802 3.960 0.021 0.000 0.672 126 G HA3 -0.171 3.802 3.960 0.021 0.000 0.672 126 G C 0.035 174.799 174.900 -0.227 0.000 1.331 126 G CA -0.135 44.857 45.100 -0.180 0.000 0.925 126 G HN 0.080 nan 8.290 nan 0.000 0.596 127 N N 0.791 119.359 118.700 -0.219 0.000 2.166 127 N HA -0.084 4.669 4.740 0.021 0.000 0.186 127 N C 1.598 176.928 175.510 -0.300 0.000 1.019 127 N CA 1.505 54.230 53.050 -0.542 0.000 0.856 127 N CB -0.004 37.530 38.487 -1.589 0.000 0.993 127 N HN 0.639 nan 8.380 nan 0.000 0.426 128 D N 0.622 120.960 120.400 -0.104 0.000 2.144 128 D HA -0.063 4.589 4.640 0.021 0.000 0.199 128 D C 1.980 178.380 176.300 0.167 0.000 0.984 128 D CA 0.731 54.823 54.000 0.153 0.000 0.834 128 D CB -0.025 40.865 40.800 0.150 0.000 0.955 128 D HN 0.288 nan 8.370 nan 0.000 0.465 129 R N -0.022 120.498 120.500 0.034 0.000 2.090 129 R HA 0.097 4.449 4.340 0.021 0.000 0.228 129 R C 2.489 178.774 176.300 -0.024 0.000 1.110 129 R CA 0.462 56.565 56.100 0.005 0.000 0.973 129 R CB -0.048 30.222 30.300 -0.050 0.000 0.869 129 R HN 0.206 nan 8.270 nan 0.000 0.440 130 I N 0.126 120.659 120.570 -0.062 0.000 2.315 130 I HA -0.257 3.926 4.170 0.021 0.000 0.248 130 I C 2.120 178.244 176.117 0.011 0.000 1.117 130 I CA 1.031 62.293 61.300 -0.064 0.000 1.404 130 I CB -0.227 37.723 38.000 -0.084 0.000 1.071 130 I HN 0.104 nan 8.210 nan 0.000 0.419 131 F N 2.161 122.107 119.950 -0.007 0.000 2.102 131 F HA -0.225 4.315 4.527 0.021 0.000 0.298 131 F C 2.473 178.304 175.800 0.051 0.000 1.105 131 F CA 1.467 59.515 58.000 0.080 0.000 1.239 131 F CB -0.483 38.631 39.000 0.190 0.000 0.991 131 F HN -0.011 nan 8.300 nan 0.000 0.474 132 A N 1.039 123.786 122.820 -0.123 0.000 1.883 132 A HA -0.140 4.192 4.320 0.021 0.000 0.217 132 A C 2.343 179.798 177.584 -0.216 0.000 1.186 132 A CA 2.029 53.934 52.037 -0.219 0.000 0.624 132 A CB -1.241 17.770 19.000 0.019 0.000 0.822 132 A HN 0.540 nan 8.150 nan 0.000 0.444 133 L N -0.372 120.751 121.223 -0.166 0.000 2.044 133 L HA -0.130 4.223 4.340 0.021 0.000 0.205 133 L C 2.942 179.641 176.870 -0.285 0.000 1.075 133 L CA 1.783 56.501 54.840 -0.205 0.000 0.747 133 L CB -0.997 40.910 42.059 -0.253 0.000 0.903 133 L HN 0.621 nan 8.230 nan 0.000 0.435 134 T N -3.955 110.425 114.554 -0.289 0.000 3.007 134 T HA -0.100 4.263 4.350 0.021 0.000 0.270 134 T C 1.427 176.085 174.700 -0.070 0.000 1.107 134 T CA 0.971 62.963 62.100 -0.181 0.000 1.118 134 T CB -0.332 68.412 68.868 -0.206 0.000 0.889 134 T HN 0.334 nan 8.240 nan 0.000 0.506 135 N N 1.293 119.858 118.700 -0.225 0.000 2.325 135 N HA 0.009 4.761 4.740 0.021 0.000 0.182 135 N C 2.018 177.415 175.510 -0.189 0.000 1.088 135 N CA 0.447 53.322 53.050 -0.291 0.000 0.879 135 N CB 0.102 38.259 38.487 -0.550 0.000 0.983 135 N HN 0.764 nan 8.380 nan 0.000 0.471 136 Q N 1.322 121.077 119.800 -0.075 0.000 2.369 136 Q HA -0.044 4.308 4.340 0.021 0.000 0.206 136 Q C 0.499 176.498 176.000 -0.001 0.000 0.963 136 Q CA 0.668 56.461 55.803 -0.017 0.000 0.894 136 Q CB 0.159 28.925 28.738 0.047 0.000 0.965 136 Q HN 0.282 nan 8.270 nan 0.000 0.475 137 R N -1.190 119.332 120.500 0.036 0.000 2.855 137 R HA 0.285 4.637 4.340 0.021 0.000 0.274 137 R C -1.716 174.529 176.300 -0.091 0.000 0.997 137 R CA -0.907 55.143 56.100 -0.083 0.000 0.856 137 R CB -0.109 30.096 30.300 -0.159 0.000 1.378 137 R HN -0.102 nan 8.270 nan 0.000 0.462 138 N N 0.240 118.826 118.700 -0.189 0.000 2.422 138 N HA 0.291 5.043 4.740 0.021 0.000 0.264 138 N C -1.680 173.727 175.510 -0.172 0.000 1.063 138 N CA 0.095 53.077 53.050 -0.112 0.000 0.959 138 N CB 0.339 38.772 38.487 -0.090 0.000 1.087 138 N HN 0.403 nan 8.380 nan 0.000 0.483 139 Y N 1.478 121.832 120.300 0.089 0.000 2.549 139 Y HA 0.466 5.026 4.550 0.016 0.000 0.339 139 Y C 0.461 176.521 175.900 0.266 0.000 1.053 139 Y CA -1.110 57.083 58.100 0.156 0.000 1.105 139 Y CB 1.426 40.002 38.460 0.194 0.000 1.258 139 Y HN 0.394 nan 8.280 nan 0.000 0.478 140 M N 2.569 122.430 119.600 0.434 0.000 2.598 140 M HA 0.698 5.191 4.480 0.021 0.000 0.317 140 M C -1.605 174.961 176.300 0.443 0.000 1.179 140 M CA -0.719 54.834 55.300 0.422 0.000 0.936 140 M CB 2.658 35.452 32.600 0.323 0.000 1.713 140 M HN 0.686 nan 8.290 nan 0.000 0.460 141 I N 1.825 122.593 120.570 0.330 0.000 2.493 141 I HA 0.584 4.766 4.170 0.021 0.000 0.298 141 I C -1.063 175.088 176.117 0.058 0.000 0.998 141 I CA -0.782 60.532 61.300 0.023 0.000 1.137 141 I CB 1.477 39.085 38.000 -0.654 0.000 1.310 141 I HN 0.969 nan 8.210 nan 0.000 0.445 142 R N 6.358 126.775 120.500 -0.139 0.000 2.534 142 R HA 0.491 4.844 4.340 0.021 0.000 0.301 142 R C -2.070 174.003 176.300 -0.377 0.000 0.961 142 R CA -0.491 55.489 56.100 -0.201 0.000 0.871 142 R CB 1.256 31.204 30.300 -0.588 0.000 1.170 142 R HN 0.499 nan 8.270 nan 0.000 0.446 143 F N 2.544 122.409 119.950 -0.143 0.000 2.411 143 F HA 0.321 4.861 4.527 0.022 0.000 0.352 143 F C -0.052 175.604 175.800 -0.240 0.000 1.123 143 F CA -0.485 57.386 58.000 -0.215 0.000 1.044 143 F CB 1.700 40.513 39.000 -0.311 0.000 1.135 143 F HN 0.312 nan 8.300 nan 0.000 0.461 144 D N 5.330 125.686 120.400 -0.073 0.000 2.381 144 D HA 0.486 5.139 4.640 0.021 0.000 0.235 144 D C -0.615 175.651 176.300 -0.057 0.000 1.068 144 D CA -0.119 53.827 54.000 -0.090 0.000 0.832 144 D CB 1.844 42.566 40.800 -0.131 0.000 1.101 144 D HN 0.347 nan 8.370 nan 0.000 0.515 145 L N 1.597 122.773 121.223 -0.079 0.000 2.342 145 L HA 0.579 4.931 4.340 0.021 0.000 0.271 145 L C 0.040 176.998 176.870 0.145 0.000 1.008 145 L CA -0.838 54.018 54.840 0.026 0.000 0.818 145 L CB 2.256 44.305 42.059 -0.016 0.000 1.296 145 L HN 0.014 nan 8.230 nan 0.000 0.427 146 K N 1.402 121.950 120.400 0.247 0.000 2.501 146 K HA 0.372 4.704 4.320 0.021 0.000 0.252 146 K C -1.679 175.077 176.600 0.260 0.000 0.934 146 K CA -0.597 55.854 56.287 0.273 0.000 0.797 146 K CB 2.305 34.891 32.500 0.143 0.000 1.270 146 K HN 0.738 nan 8.250 nan 0.000 0.431 147 D N 2.028 122.578 120.400 0.250 0.000 2.529 147 D HA 0.178 4.831 4.640 0.021 0.000 0.273 147 D C 0.483 176.864 176.300 0.135 0.000 1.197 147 D CA -0.375 53.689 54.000 0.106 0.000 1.070 147 D CB 0.712 41.385 40.800 -0.211 0.000 1.134 147 D HN 0.451 nan 8.370 nan 0.000 0.590 148 K N -1.051 119.452 120.400 0.171 0.000 2.283 148 K HA -0.078 4.254 4.320 0.021 0.000 0.202 148 K C 0.856 177.504 176.600 0.080 0.000 1.048 148 K CA 0.960 57.309 56.287 0.104 0.000 0.948 148 K CB -0.017 32.535 32.500 0.085 0.000 0.742 148 K HN 0.335 nan 8.250 nan 0.000 0.458 149 E N 0.501 120.751 120.200 0.083 0.000 2.476 149 E HA 0.037 4.399 4.350 0.021 0.000 0.191 149 E C -0.344 176.300 176.600 0.074 0.000 1.064 149 E CA 0.035 56.475 56.400 0.066 0.000 0.866 149 E CB -0.233 29.501 29.700 0.057 0.000 0.952 149 E HN 0.258 nan 8.360 nan 0.000 0.492 150 N N 0.221 118.974 118.700 0.088 0.000 2.878 150 N HA -0.199 4.553 4.740 0.021 0.000 0.247 150 N C -0.470 175.104 175.510 0.107 0.000 1.021 150 N CA 0.557 53.660 53.050 0.088 0.000 0.873 150 N CB -0.610 37.913 38.487 0.061 0.000 1.128 150 N HN 0.191 nan 8.380 nan 0.000 0.571 151 D N 0.857 121.348 120.400 0.151 0.000 2.344 151 D HA 0.356 5.008 4.640 0.021 0.000 0.244 151 D C 0.201 176.638 176.300 0.229 0.000 1.134 151 D CA 0.553 54.662 54.000 0.181 0.000 0.930 151 D CB 0.945 41.891 40.800 0.243 0.000 1.175 151 D HN 0.205 nan 8.370 nan 0.000 0.437 152 T N 0.016 114.620 114.554 0.084 0.000 2.896 152 T HA 0.803 5.166 4.350 0.021 0.000 0.297 152 T C -0.487 174.019 174.700 -0.323 0.000 1.108 152 T CA -1.091 60.983 62.100 -0.044 0.000 1.004 152 T CB 1.846 70.700 68.868 -0.022 0.000 1.159 152 T HN 0.297 nan 8.240 nan 0.000 0.499 153 R N 0.462 120.671 120.500 -0.485 0.000 2.739 153 R HA 0.608 4.960 4.340 0.021 0.000 0.271 153 R C -1.669 174.461 176.300 -0.284 0.000 1.010 153 R CA -0.750 55.010 56.100 -0.567 0.000 0.897 153 R CB 1.875 31.437 30.300 -1.230 0.000 1.236 153 R HN 0.971 nan 8.270 nan 0.000 0.466 154 Y N -2.138 117.948 120.300 -0.357 0.000 2.615 154 Y HA 0.878 5.440 4.550 0.020 0.000 0.341 154 Y C -1.700 174.092 175.900 -0.179 0.000 1.089 154 Y CA -1.370 56.573 58.100 -0.263 0.000 1.049 154 Y CB 1.745 40.081 38.460 -0.207 0.000 1.296 154 Y HN 0.730 nan 8.280 nan 0.000 0.470 155 A N 2.933 125.652 122.820 -0.168 0.000 2.455 155 A HA 0.807 5.139 4.320 0.021 0.000 0.300 155 A C -1.990 175.680 177.584 0.144 0.000 1.040 155 A CA -0.719 51.273 52.037 -0.075 0.000 0.697 155 A CB 1.172 20.345 19.000 0.288 0.000 1.265 155 A HN 0.624 nan 8.150 nan 0.000 0.407 156 I N 1.392 121.918 120.570 -0.074 0.000 2.509 156 I HA 0.456 4.638 4.170 0.021 0.000 0.293 156 I C -1.387 174.683 176.117 -0.079 0.000 1.020 156 I CA -0.494 60.856 61.300 0.084 0.000 1.088 156 I CB 1.438 39.502 38.000 0.106 0.000 1.267 156 I HN 0.667 nan 8.210 nan 0.000 0.430 157 Y N 3.634 124.125 120.300 0.319 0.000 2.346 157 Y HA 0.367 4.928 4.550 0.020 0.000 0.332 157 Y C 0.393 176.488 175.900 0.325 0.000 0.985 157 Y CA -0.637 57.678 58.100 0.358 0.000 1.112 157 Y CB 1.780 40.529 38.460 0.480 0.000 1.170 157 Y HN 0.474 nan 8.280 nan 0.000 0.447 158 Q N 1.796 121.831 119.800 0.392 0.000 2.318 158 Q HA 0.146 4.498 4.340 0.021 0.000 0.222 158 Q C -0.583 175.660 176.000 0.405 0.000 1.003 158 Q CA -0.478 55.529 55.803 0.340 0.000 0.936 158 Q CB 0.514 29.394 28.738 0.237 0.000 1.204 158 Q HN 0.658 nan 8.270 nan 0.000 0.524 159 D N 0.852 121.475 120.400 0.371 0.000 2.735 159 D HA -0.225 4.428 4.640 0.021 0.000 0.235 159 D C -0.983 175.674 176.300 0.596 0.000 1.175 159 D CA 0.893 55.149 54.000 0.426 0.000 0.683 159 D CB -1.312 39.710 40.800 0.369 0.000 1.008 159 D HN 0.301 nan 8.370 nan 0.000 0.416 160 F N 2.259 122.472 119.950 0.439 0.000 2.410 160 F HA 0.558 5.099 4.527 0.022 0.000 0.349 160 F C -0.291 175.804 175.800 0.492 0.000 1.117 160 F CA -0.633 57.593 58.000 0.377 0.000 1.104 160 F CB 0.600 39.778 39.000 0.297 0.000 1.122 160 F HN 0.172 nan 8.300 nan 0.000 0.483 161 W N 8.069 128.976 121.300 -0.655 0.000 3.161 161 W HA 0.513 5.190 4.660 0.028 0.000 0.314 161 W C -2.270 174.039 176.519 -0.349 0.000 1.245 161 W CA -1.510 55.468 57.345 -0.610 0.000 1.191 161 W CB 0.109 29.429 29.460 -0.233 0.000 1.392 161 W HN 0.590 nan 8.180 nan 0.000 0.568 162 I N -0.741 119.835 120.570 0.011 0.000 2.892 162 I HA 0.619 4.802 4.170 0.021 0.000 0.306 162 I C -0.118 176.303 176.117 0.506 0.000 1.078 162 I CA -1.335 60.064 61.300 0.166 0.000 1.032 162 I CB 1.664 39.841 38.000 0.294 0.000 1.229 162 I HN 0.573 nan 8.210 nan 0.000 0.435 163 E N 1.858 122.337 120.200 0.464 0.000 2.359 163 E HA 0.214 4.576 4.350 0.021 0.000 0.255 163 E C -0.361 176.462 176.600 0.373 0.000 1.191 163 E CA -0.604 56.094 56.400 0.497 0.000 0.952 163 E CB 0.689 30.571 29.700 0.302 0.000 1.152 163 E HN 0.756 nan 8.360 nan 0.000 0.496 164 N N -0.199 118.474 118.700 -0.045 0.000 2.322 164 N HA -0.098 4.654 4.740 0.021 0.000 0.270 164 N C 0.727 175.998 175.510 -0.398 0.000 1.286 164 N CA -0.106 52.622 53.050 -0.537 0.000 0.948 164 N CB 0.302 38.256 38.487 -0.888 0.000 1.164 164 N HN 0.603 nan 8.380 nan 0.000 0.551 165 E N -0.997 118.853 120.200 -0.583 0.000 2.118 165 E HA -0.259 4.103 4.350 0.021 0.000 0.195 165 E C 0.450 176.836 176.600 -0.357 0.000 0.992 165 E CA 1.395 57.349 56.400 -0.743 0.000 0.804 165 E CB -0.138 29.395 29.700 -0.278 0.000 0.741 165 E HN 0.530 nan 8.360 nan 0.000 0.458 166 D N -0.348 119.883 120.400 -0.281 0.000 2.182 166 D HA -0.176 4.477 4.640 0.021 0.000 0.201 166 D C 0.755 176.762 176.300 -0.489 0.000 0.986 166 D CA 1.083 54.865 54.000 -0.363 0.000 0.847 166 D CB -0.113 40.432 40.800 -0.425 0.000 0.942 166 D HN 0.391 nan 8.370 nan 0.000 0.467 167 Y N 0.078 120.297 120.300 -0.134 0.000 2.583 167 Y HA 0.287 4.849 4.550 0.019 0.000 0.294 167 Y C 0.805 176.673 175.900 -0.054 0.000 1.170 167 Y CA -0.193 57.867 58.100 -0.067 0.000 1.265 167 Y CB -0.298 38.165 38.460 0.005 0.000 1.119 167 Y HN -0.162 nan 8.280 nan 0.000 0.522 168 L N -0.998 120.191 121.223 -0.056 0.000 3.737 168 L HA -0.381 3.972 4.340 0.021 0.000 0.418 168 L C -0.635 176.421 176.870 0.309 0.000 1.216 168 L CA 0.127 55.019 54.840 0.086 0.000 0.915 168 L CB -2.618 39.425 42.059 -0.027 0.000 1.834 168 L HN 0.405 nan 8.230 nan 0.000 0.943 169 Y N -3.091 117.406 120.300 0.328 0.000 3.225 169 Y HA -0.278 4.283 4.550 0.018 0.000 0.211 169 Y C 1.338 177.521 175.900 0.473 0.000 1.223 169 Y CA 0.817 59.120 58.100 0.338 0.000 1.284 169 Y CB -2.177 36.403 38.460 0.200 0.000 1.367 169 Y HN 0.565 nan 8.280 nan 0.000 0.566 170 C N 1.393 120.942 119.300 0.416 0.000 2.596 170 C HA 0.303 4.775 4.460 0.021 0.000 0.414 170 C C 0.973 175.961 174.990 -0.003 0.000 1.396 170 C CA -0.852 58.306 59.018 0.233 0.000 1.698 170 C CB -0.817 26.965 27.740 0.069 0.000 2.572 170 C HN 0.439 nan 8.230 nan 0.000 0.604 171 L N 7.465 128.540 121.223 -0.248 0.000 2.371 171 L HA 0.501 4.854 4.340 0.021 0.000 0.272 171 L C -0.094 176.284 176.870 -0.819 0.000 1.124 171 L CA 0.679 55.130 54.840 -0.648 0.000 0.816 171 L CB 0.457 41.851 42.059 -1.108 0.000 1.129 171 L HN 0.682 nan 8.230 nan 0.000 0.448 172 H N 6.726 125.401 119.070 -0.658 0.000 2.744 172 H HA 0.550 5.119 4.556 0.022 0.000 0.339 172 H C -0.913 174.225 175.328 -0.317 0.000 1.004 172 H CA -0.392 55.246 56.048 -0.685 0.000 1.257 172 H CB 1.618 30.436 29.762 -1.573 0.000 1.552 172 H HN 0.672 nan 8.280 nan 0.000 0.522 173 I N -0.506 120.061 120.570 -0.005 0.000 2.802 173 I HA 0.692 4.875 4.170 0.021 0.000 0.298 173 I C 0.153 176.428 176.117 0.263 0.000 1.176 173 I CA -1.065 60.367 61.300 0.221 0.000 1.025 173 I CB 2.302 40.415 38.000 0.188 0.000 1.243 173 I HN 0.538 nan 8.210 nan 0.000 0.424 174 G N 3.023 112.041 108.800 0.364 0.000 2.773 174 G HA2 0.285 4.257 3.960 0.021 0.000 0.186 174 G HA3 0.285 4.257 3.960 0.021 0.000 0.186 174 G C -0.231 174.878 174.900 0.349 0.000 1.411 174 G CA -0.756 44.531 45.100 0.311 0.000 1.054 174 G HN 0.690 nan 8.290 nan 0.000 0.579 175 N N -0.161 118.698 118.700 0.264 0.000 2.454 175 N HA 0.071 4.823 4.740 0.021 0.000 0.254 175 N C -0.870 174.757 175.510 0.196 0.000 1.228 175 N CA 0.170 53.355 53.050 0.226 0.000 0.900 175 N CB 0.918 39.492 38.487 0.146 0.000 1.089 175 N HN 0.443 nan 8.380 nan 0.000 0.449 176 Y N 0.669 120.967 120.300 -0.002 0.000 2.376 176 Y HA 0.460 5.022 4.550 0.020 0.000 0.325 176 Y C -0.043 175.761 175.900 -0.160 0.000 1.199 176 Y CA -0.555 57.382 58.100 -0.271 0.000 1.206 176 Y CB 0.894 39.204 38.460 -0.250 0.000 1.229 176 Y HN 0.592 nan 8.280 nan 0.000 0.480 177 S N 2.698 117.593 115.700 -1.343 0.000 2.543 177 S HA 0.852 5.334 4.470 0.021 0.000 0.274 177 S C -0.606 173.294 174.600 -1.167 0.000 1.149 177 S CA -0.176 57.407 58.200 -1.027 0.000 0.866 177 S CB 1.161 64.138 63.200 -0.372 0.000 1.111 177 S HN 1.955 nan 8.310 nan 0.000 0.457 178 G N 1.529 109.811 108.800 -0.862 0.000 2.325 178 G HA2 0.333 4.305 3.960 0.021 0.000 0.285 178 G HA3 0.333 4.305 3.960 0.021 0.000 0.285 178 G C -1.168 173.371 174.900 -0.602 0.000 1.303 178 G CA 0.301 44.812 45.100 -0.982 0.000 0.970 178 G HN 1.365 nan 8.290 nan 0.000 0.490 179 D N -1.532 118.468 120.400 -0.666 0.000 2.527 179 D HA 0.498 5.151 4.640 0.021 0.000 0.224 179 D C 1.589 177.723 176.300 -0.276 0.000 1.217 179 D CA 1.290 55.106 54.000 -0.307 0.000 0.819 179 D CB 0.415 41.072 40.800 -0.238 0.000 1.061 179 D HN 0.919 nan 8.370 nan 0.000 0.515 180 A N 0.603 123.264 122.820 -0.264 0.000 2.123 180 A HA 0.585 4.918 4.320 0.021 0.000 0.214 180 A C 1.379 179.095 177.584 0.221 0.000 1.152 180 A CA 0.628 52.525 52.037 -0.234 0.000 0.728 180 A CB -0.435 18.286 19.000 -0.465 0.000 0.814 180 A HN 0.775 nan 8.150 nan 0.000 0.464 181 G N -0.644 108.325 108.800 0.281 0.000 2.697 181 G HA2 -0.072 3.901 3.960 0.021 0.000 0.686 181 G HA3 -0.072 3.901 3.960 0.021 0.000 0.686 181 G C -0.651 174.279 174.900 0.049 0.000 1.179 181 G CA -0.230 44.979 45.100 0.181 0.000 0.765 181 G HN 0.482 nan 8.290 nan 0.000 0.649 182 N N 0.604 119.017 118.700 -0.477 0.000 2.739 182 N HA 0.387 5.139 4.740 0.021 0.000 0.266 182 N C 1.116 176.471 175.510 -0.259 0.000 1.168 182 N CA 0.360 53.051 53.050 -0.597 0.000 1.055 182 N CB 0.217 38.206 38.487 -0.829 0.000 1.393 182 N HN 0.428 nan 8.380 nan 0.000 0.514 183 S N 1.392 116.865 115.700 -0.378 0.000 2.540 183 S HA 0.143 4.625 4.470 0.021 0.000 0.218 183 S C 0.644 174.996 174.600 -0.412 0.000 0.977 183 S CA -0.451 57.366 58.200 -0.638 0.000 0.918 183 S CB -0.026 62.398 63.200 -1.292 0.000 0.806 183 S HN 0.561 nan 8.310 nan 0.000 0.496 184 F N 1.975 121.697 119.950 -0.380 0.000 2.694 184 F HA 0.356 4.894 4.527 0.019 0.000 0.292 184 F C 2.011 177.751 175.800 -0.099 0.000 1.121 184 F CA 0.125 57.986 58.000 -0.233 0.000 1.352 184 F CB -0.619 38.067 39.000 -0.524 0.000 1.107 184 F HN 0.206 nan 8.300 nan 0.000 0.597 185 G N 0.597 109.405 108.800 0.013 0.000 2.469 185 G HA2 -0.346 3.626 3.960 0.021 0.000 0.219 185 G HA3 -0.346 3.626 3.960 0.021 0.000 0.219 185 G C 1.872 176.709 174.900 -0.105 0.000 1.150 185 G CA 0.891 45.994 45.100 0.005 0.000 0.763 185 G HN 0.330 nan 8.290 nan 0.000 0.561 186 R N -0.365 120.052 120.500 -0.138 0.000 2.241 186 R HA -0.050 4.302 4.340 0.021 0.000 0.224 186 R C 1.947 178.066 176.300 -0.302 0.000 1.101 186 R CA 0.781 56.757 56.100 -0.207 0.000 0.995 186 R CB -0.220 29.923 30.300 -0.263 0.000 0.870 186 R HN 0.488 nan 8.270 nan 0.000 0.463 187 H N -0.855 118.084 119.070 -0.218 0.000 2.548 187 H HA -0.008 4.560 4.556 0.020 0.000 0.268 187 H C 0.272 175.490 175.328 -0.184 0.000 0.975 187 H CA 0.116 56.025 56.048 -0.232 0.000 1.195 187 H CB -0.231 29.273 29.762 -0.429 0.000 1.397 187 H HN 0.144 nan 8.280 nan 0.000 0.572 188 N N 0.677 119.257 118.700 -0.201 0.000 2.356 188 N HA -0.051 4.701 4.740 0.021 0.000 0.252 188 N C 1.177 176.575 175.510 -0.187 0.000 1.241 188 N CA 1.457 54.360 53.050 -0.245 0.000 0.861 188 N CB 0.239 38.623 38.487 -0.171 0.000 1.075 188 N HN 0.484 nan 8.380 nan 0.000 0.461 189 G N 1.403 109.990 108.800 -0.355 0.000 2.143 189 G HA2 -0.231 3.741 3.960 0.021 0.000 0.248 189 G HA3 -0.231 3.741 3.960 0.021 0.000 0.248 189 G C -0.262 174.405 174.900 -0.388 0.000 0.991 189 G CA 0.240 45.096 45.100 -0.408 0.000 0.689 189 G HN 0.797 nan 8.290 nan 0.000 0.522 190 H N 0.201 119.222 119.070 -0.082 0.000 2.573 190 H HA 0.342 4.910 4.556 0.021 0.000 0.351 190 H C 0.461 175.944 175.328 0.258 0.000 1.163 190 H CA -0.725 55.379 56.048 0.093 0.000 1.205 190 H CB 1.108 30.963 29.762 0.154 0.000 1.605 190 H HN 0.210 nan 8.280 nan 0.000 0.525 191 N N 0.820 119.760 118.700 0.400 0.000 2.381 191 N HA 0.008 4.761 4.740 0.021 0.000 0.254 191 N C -0.327 175.511 175.510 0.547 0.000 1.264 191 N CA -0.063 53.253 53.050 0.445 0.000 0.942 191 N CB 0.859 39.536 38.487 0.316 0.000 1.190 191 N HN 0.329 nan 8.380 nan 0.000 0.495 192 F N 0.251 120.424 119.950 0.372 0.000 2.385 192 F HA 0.262 4.803 4.527 0.023 0.000 0.336 192 F C 0.143 176.173 175.800 0.383 0.000 1.100 192 F CA -0.046 57.982 58.000 0.046 0.000 1.116 192 F CB 0.768 39.707 39.000 -0.102 0.000 1.166 192 F HN 0.182 nan 8.300 nan 0.000 0.511 193 S N 2.116 117.692 115.700 -0.206 0.000 2.568 193 S HA 0.757 5.240 4.470 0.021 0.000 0.293 193 S C -0.630 173.918 174.600 -0.087 0.000 1.089 193 S CA -0.655 57.601 58.200 0.093 0.000 0.945 193 S CB 1.962 65.277 63.200 0.193 0.000 1.077 193 S HN 0.789 nan 8.310 nan 0.000 0.485 194 T N -1.808 112.833 114.554 0.145 0.000 2.838 194 T HA 0.481 4.844 4.350 0.021 0.000 0.292 194 T C 1.429 176.211 174.700 0.137 0.000 1.113 194 T CA -0.963 61.194 62.100 0.096 0.000 1.008 194 T CB 0.334 69.355 68.868 0.255 0.000 1.259 194 T HN 0.574 nan 8.240 nan 0.000 0.520 195 I N -0.641 119.912 120.570 -0.027 0.000 2.399 195 I HA -0.101 4.081 4.170 0.021 0.000 0.254 195 I C 1.361 177.454 176.117 -0.040 0.000 1.146 195 I CA 1.958 63.153 61.300 -0.175 0.000 1.412 195 I CB -0.632 37.101 38.000 -0.444 0.000 1.076 195 I HN 0.722 nan 8.210 nan 0.000 0.432 196 D N 0.872 121.304 120.400 0.053 0.000 2.369 196 D HA 0.092 4.744 4.640 0.021 0.000 0.211 196 D C 0.165 176.490 176.300 0.042 0.000 1.077 196 D CA -0.048 53.993 54.000 0.068 0.000 0.842 196 D CB 0.181 41.008 40.800 0.043 0.000 0.947 196 D HN 0.452 nan 8.370 nan 0.000 0.509 197 K N 1.014 121.428 120.400 0.025 0.000 2.716 197 K HA 0.117 4.449 4.320 0.021 0.000 0.249 197 K C -1.525 174.784 176.600 -0.486 0.000 1.004 197 K CA -0.621 55.490 56.287 -0.294 0.000 0.968 197 K CB 1.798 34.037 32.500 -0.435 0.000 1.214 197 K HN -0.147 nan 8.250 nan 0.000 0.476 198 D N 2.287 122.337 120.400 -0.583 0.000 2.352 198 D HA 0.082 4.734 4.640 0.021 0.000 0.245 198 D C -0.124 175.961 176.300 -0.359 0.000 1.224 198 D CA 0.224 53.870 54.000 -0.591 0.000 0.879 198 D CB 0.411 40.748 40.800 -0.771 0.000 1.057 198 D HN 0.608 nan 8.370 nan 0.000 0.491 199 H N 1.293 120.361 119.070 -0.002 0.000 2.785 199 H HA 0.136 4.704 4.556 0.021 0.000 0.268 199 H C -0.045 175.357 175.328 0.123 0.000 1.153 199 H CA -0.738 55.346 56.048 0.060 0.000 1.111 199 H CB 0.649 30.485 29.762 0.123 0.000 1.633 199 H HN 0.411 nan 8.280 nan 0.000 0.576 200 D N 0.219 120.740 120.400 0.202 0.000 2.414 200 D HA -0.011 4.641 4.640 0.021 0.000 0.259 200 D C 1.183 177.604 176.300 0.202 0.000 1.269 200 D CA -0.299 53.843 54.000 0.237 0.000 1.028 200 D CB 0.604 41.535 40.800 0.219 0.000 1.093 200 D HN 0.089 nan 8.370 nan 0.000 0.545 201 T N -4.432 110.255 114.554 0.222 0.000 3.269 201 T HA 0.143 4.505 4.350 0.021 0.000 0.269 201 T C -0.056 174.733 174.700 0.149 0.000 0.993 201 T CA -0.596 61.608 62.100 0.174 0.000 0.909 201 T CB -0.700 68.290 68.868 0.203 0.000 1.115 201 T HN 0.517 nan 8.240 nan 0.000 0.543 202 H N 0.582 119.686 119.070 0.057 0.000 2.731 202 H HA 0.422 4.991 4.556 0.020 0.000 0.368 202 H C 0.227 175.566 175.328 0.018 0.000 1.168 202 H CA -0.479 55.591 56.048 0.036 0.000 1.181 202 H CB 2.396 32.183 29.762 0.041 0.000 1.743 202 H HN 0.024 nan 8.280 nan 0.000 0.547 203 E N 0.959 121.116 120.200 -0.072 0.000 2.153 203 E HA -0.061 4.301 4.350 0.021 0.000 0.194 203 E C 0.912 177.632 176.600 0.200 0.000 0.988 203 E CA 1.327 57.751 56.400 0.040 0.000 0.811 203 E CB -0.088 29.574 29.700 -0.063 0.000 0.746 203 E HN 0.710 nan 8.360 nan 0.000 0.466 204 T N -1.610 113.242 114.554 0.496 0.000 2.814 204 T HA 0.156 4.518 4.350 0.021 0.000 0.284 204 T C 0.128 174.895 174.700 0.112 0.000 0.998 204 T CA -0.684 61.539 62.100 0.206 0.000 0.935 204 T CB 0.759 69.666 68.868 0.065 0.000 1.167 204 T HN 0.012 nan 8.240 nan 0.000 0.545 205 H N 0.100 119.136 119.070 -0.057 0.000 2.746 205 H HA 0.349 4.917 4.556 0.020 0.000 0.269 205 H C 0.910 176.126 175.328 -0.187 0.000 1.248 205 H CA -1.447 54.547 56.048 -0.089 0.000 1.258 205 H CB -0.377 29.336 29.762 -0.081 0.000 1.441 205 H HN 0.759 nan 8.280 nan 0.000 0.508 206 c N 3.099 121.688 118.600 -0.019 0.000 2.398 206 c HA -0.223 4.359 4.570 0.021 0.000 0.276 206 c C 2.836 176.657 174.090 -0.448 0.000 1.222 206 c CA 1.414 57.592 56.329 -0.253 0.000 1.746 206 c CB -1.210 41.090 42.510 -0.349 0.000 2.039 206 c HN 0.906 nan 8.230 nan 0.000 0.470 207 A N -0.388 122.287 122.820 -0.242 0.000 1.933 207 A HA -0.244 4.089 4.320 0.021 0.000 0.218 207 A C 2.103 179.605 177.584 -0.138 0.000 1.175 207 A CA 1.659 53.618 52.037 -0.129 0.000 0.628 207 A CB -0.575 18.517 19.000 0.153 0.000 0.814 207 A HN 0.786 nan 8.150 nan 0.000 0.444 208 Q N -1.174 118.438 119.800 -0.314 0.000 2.230 208 Q HA -0.076 4.276 4.340 0.021 0.000 0.202 208 Q C 1.977 177.841 176.000 -0.226 0.000 0.963 208 Q CA 1.619 57.252 55.803 -0.284 0.000 0.866 208 Q CB -0.160 28.278 28.738 -0.500 0.000 0.931 208 Q HN 0.683 nan 8.270 nan 0.000 0.452 209 T N -0.277 114.058 114.554 -0.365 0.000 2.809 209 T HA -0.073 4.289 4.350 0.021 0.000 0.260 209 T C 0.800 175.060 174.700 -0.733 0.000 1.039 209 T CA 0.970 62.708 62.100 -0.603 0.000 1.141 209 T CB -0.105 68.224 68.868 -0.898 0.000 0.869 209 T HN 0.261 nan 8.240 nan 0.000 0.437 210 Y N 1.080 121.283 120.300 -0.162 0.000 2.468 210 Y HA 0.324 4.887 4.550 0.020 0.000 0.268 210 Y C 0.862 176.755 175.900 -0.013 0.000 1.177 210 Y CA -0.711 57.331 58.100 -0.096 0.000 1.265 210 Y CB 0.060 38.482 38.460 -0.063 0.000 1.103 210 Y HN -0.047 nan 8.280 nan 0.000 0.522 211 K N -0.747 119.713 120.400 0.100 0.000 3.274 211 K HA -0.175 4.157 4.320 0.021 0.000 0.300 211 K C 0.427 177.242 176.600 0.357 0.000 1.230 211 K CA 0.916 57.361 56.287 0.264 0.000 0.884 211 K CB -1.812 30.729 32.500 0.069 0.000 1.242 211 K HN 0.570 nan 8.250 nan 0.000 0.467 212 G N -0.989 107.990 108.800 0.299 0.000 3.015 212 G HA2 0.678 4.650 3.960 0.021 0.000 0.281 212 G HA3 0.678 4.650 3.960 0.021 0.000 0.281 212 G C -0.690 174.226 174.900 0.026 0.000 1.386 212 G CA -0.085 45.141 45.100 0.210 0.000 0.959 212 G HN 0.241 nan 8.290 nan 0.000 0.522 213 G N -0.706 107.854 108.800 -0.400 0.000 2.384 213 G HA2 0.547 4.519 3.960 0.021 0.000 0.316 213 G HA3 0.547 4.519 3.960 0.021 0.000 0.316 213 G C -1.059 173.115 174.900 -1.209 0.000 1.160 213 G CA -0.407 43.992 45.100 -1.168 0.000 0.936 213 G HN 0.481 nan 8.290 nan 0.000 0.455 214 W N 2.993 123.164 121.300 -1.882 0.000 2.959 214 W HA 0.335 5.009 4.660 0.022 0.000 0.358 214 W C -1.135 174.533 176.519 -1.419 0.000 1.228 214 W CA -1.271 55.080 57.345 -1.655 0.000 1.183 214 W CB 1.421 29.994 29.460 -1.479 0.000 1.467 214 W HN 0.417 nan 8.180 nan 0.000 0.578 215 W N 4.092 124.928 121.300 -0.774 0.000 1.496 215 W HA 0.141 4.812 4.660 0.019 0.000 0.422 215 W C -0.675 175.852 176.519 0.013 0.000 0.638 215 W CA -0.393 56.798 57.345 -0.257 0.000 2.105 215 W CB -1.006 28.336 29.460 -0.196 0.000 1.639 215 W HN 0.056 nan 8.180 nan 0.000 0.304 216 Y N 1.183 121.643 120.300 0.268 0.000 2.597 216 Y HA -0.116 4.447 4.550 0.021 0.000 0.336 216 Y C 1.357 177.305 175.900 0.080 0.000 1.216 216 Y CA 1.019 59.295 58.100 0.293 0.000 1.463 216 Y CB 0.606 39.188 38.460 0.203 0.000 1.303 216 Y HN 0.143 nan 8.280 nan 0.000 0.576 217 D N 0.967 121.429 120.400 0.105 0.000 2.931 217 D HA 0.193 4.845 4.640 0.021 0.000 0.241 217 D C -0.060 176.258 176.300 0.030 0.000 1.494 217 D CA 0.477 54.309 54.000 -0.280 0.000 1.260 217 D CB 0.500 40.926 40.800 -0.623 0.000 0.953 217 D HN 0.549 nan 8.370 nan 0.000 0.240 218 R N -0.711 119.806 120.500 0.028 0.000 2.583 218 R HA 0.336 4.688 4.340 0.021 0.000 0.282 218 R C -0.182 176.156 176.300 0.063 0.000 1.288 218 R CA -0.159 56.034 56.100 0.156 0.000 1.415 218 R CB 0.326 30.735 30.300 0.183 0.000 1.331 218 R HN 0.188 nan 8.270 nan 0.000 0.719 219 c N -0.778 117.774 118.600 -0.081 0.000 2.478 219 c HA 0.265 4.848 4.570 0.021 0.000 0.397 219 c C 0.518 174.727 174.090 0.197 0.000 1.360 219 c CA 0.226 56.559 56.329 0.006 0.000 2.191 219 c CB -0.035 42.432 42.510 -0.071 0.000 2.654 219 c HN 0.765 nan 8.230 nan 0.000 0.548 220 H N -1.560 117.517 119.070 0.012 0.000 2.967 220 H HA 0.443 5.012 4.556 0.021 0.000 0.318 220 H C -0.499 174.921 175.328 0.152 0.000 1.375 220 H CA -0.494 55.687 56.048 0.222 0.000 1.132 220 H CB 0.370 30.339 29.762 0.345 0.000 1.848 220 H HN -0.044 nan 8.280 nan 0.000 0.524 221 E N 0.158 120.684 120.200 0.544 0.000 2.536 221 E HA 0.180 4.542 4.350 0.021 0.000 0.220 221 E C -0.500 176.198 176.600 0.164 0.000 0.876 221 E CA 0.498 57.054 56.400 0.261 0.000 1.190 221 E CB 1.028 30.721 29.700 -0.011 0.000 1.191 221 E HN 0.611 nan 8.360 nan 0.000 0.557 222 S N 0.528 116.363 115.700 0.226 0.000 2.541 222 S HA 0.549 5.031 4.470 0.021 0.000 0.280 222 S C -0.604 173.645 174.600 -0.585 0.000 1.112 222 S CA -0.886 57.216 58.200 -0.163 0.000 0.925 222 S CB 1.887 64.941 63.200 -0.243 0.000 1.067 222 S HN 0.015 nan 8.310 nan 0.000 0.479 223 N N 1.486 119.700 118.700 -0.810 0.000 2.636 223 N HA 0.280 5.032 4.740 0.021 0.000 0.287 223 N C 0.001 174.983 175.510 -0.879 0.000 1.817 223 N CA -0.274 52.051 53.050 -1.209 0.000 0.842 223 N CB 0.019 37.816 38.487 -1.150 0.000 1.353 223 N HN 0.480 nan 8.380 nan 0.000 0.500 224 L N 0.091 120.733 121.223 -0.967 0.000 2.261 224 L HA 0.045 4.397 4.340 0.021 0.000 0.216 224 L C 1.060 177.727 176.870 -0.337 0.000 1.114 224 L CA 1.169 55.749 54.840 -0.434 0.000 0.777 224 L CB -0.399 41.610 42.059 -0.084 0.000 0.910 224 L HN 0.397 nan 8.230 nan 0.000 0.440 225 N N -0.444 118.005 118.700 -0.417 0.000 2.295 225 N HA 0.136 4.888 4.740 0.021 0.000 0.221 225 N C 0.853 176.350 175.510 -0.022 0.000 1.129 225 N CA 0.370 53.375 53.050 -0.075 0.000 0.836 225 N CB 0.256 38.870 38.487 0.212 0.000 1.040 225 N HN 0.251 nan 8.380 nan 0.000 0.494 226 G N -0.175 108.533 108.800 -0.152 0.000 2.535 226 G HA2 0.405 4.377 3.960 0.021 0.000 0.282 226 G HA3 0.405 4.377 3.960 0.021 0.000 0.282 226 G C 0.130 175.028 174.900 -0.004 0.000 1.350 226 G CA -0.593 44.473 45.100 -0.057 0.000 1.039 226 G HN 0.152 nan 8.290 nan 0.000 0.509 227 L N -0.528 120.683 121.223 -0.020 0.000 2.485 227 L HA 0.059 4.412 4.340 0.021 0.000 0.275 227 L C -0.238 176.615 176.870 -0.027 0.000 1.207 227 L CA -0.322 54.514 54.840 -0.006 0.000 0.855 227 L CB 0.458 42.465 42.059 -0.086 0.000 1.114 227 L HN 0.478 nan 8.230 nan 0.000 0.485 228 Y N 3.610 123.877 120.300 -0.055 0.000 2.636 228 Y HA 0.214 4.777 4.550 0.020 0.000 0.341 228 Y C 0.769 176.615 175.900 -0.090 0.000 1.169 228 Y CA -0.048 58.011 58.100 -0.067 0.000 1.498 228 Y CB 0.078 38.527 38.460 -0.018 0.000 1.362 228 Y HN 0.476 nan 8.280 nan 0.000 0.494 229 L N 3.173 124.200 121.223 -0.327 0.000 2.592 229 L HA 0.044 4.397 4.340 0.021 0.000 0.227 229 L C 0.626 177.315 176.870 -0.301 0.000 1.127 229 L CA -0.058 54.622 54.840 -0.266 0.000 0.884 229 L CB -0.306 41.543 42.059 -0.351 0.000 1.065 229 L HN 0.660 nan 8.230 nan 0.000 0.457 230 N N 1.602 119.969 118.700 -0.555 0.000 2.586 230 N HA -0.140 4.613 4.740 0.021 0.000 0.282 230 N C 0.142 175.429 175.510 -0.371 0.000 1.171 230 N CA 1.058 53.820 53.050 -0.479 0.000 0.733 230 N CB -0.746 37.608 38.487 -0.221 0.000 0.910 230 N HN 0.651 nan 8.380 nan 0.000 0.548 231 G N 0.863 109.330 108.800 -0.554 0.000 2.472 231 G HA2 -0.134 3.838 3.960 0.021 0.000 0.205 231 G HA3 -0.134 3.838 3.960 0.021 0.000 0.205 231 G C -0.992 173.484 174.900 -0.708 0.000 1.270 231 G CA -0.092 44.516 45.100 -0.821 0.000 0.974 231 G HN 0.580 nan 8.290 nan 0.000 0.542 232 E N 1.047 120.943 120.200 -0.506 0.000 2.413 232 E HA 0.510 4.873 4.350 0.021 0.000 0.263 232 E C 0.376 176.942 176.600 -0.056 0.000 1.015 232 E CA 0.993 57.265 56.400 -0.214 0.000 0.916 232 E CB 0.547 30.200 29.700 -0.078 0.000 0.947 232 E HN 0.948 nan 8.360 nan 0.000 0.440 233 H N -1.134 117.931 119.070 -0.008 0.000 3.038 233 H HA 0.360 4.928 4.556 0.021 0.000 0.362 233 H C -0.536 174.900 175.328 0.180 0.000 1.167 233 H CA -0.844 55.223 56.048 0.032 0.000 1.197 233 H CB 0.692 30.444 29.762 -0.016 0.000 1.840 233 H HN 0.398 nan 8.280 nan 0.000 0.540 234 N N 0.695 119.523 118.700 0.212 0.000 2.270 234 N HA -0.087 4.665 4.740 0.021 0.000 0.181 234 N C 0.172 175.908 175.510 0.376 0.000 1.016 234 N CA 0.800 53.968 53.050 0.196 0.000 0.870 234 N CB 0.169 38.711 38.487 0.091 0.000 0.979 234 N HN 0.731 nan 8.380 nan 0.000 0.431 235 S N 0.117 116.054 115.700 0.394 0.000 2.569 235 S HA -0.112 4.370 4.470 0.021 0.000 0.274 235 S C -0.378 174.460 174.600 0.396 0.000 1.353 235 S CA -0.485 57.915 58.200 0.333 0.000 1.023 235 S CB 0.318 63.627 63.200 0.181 0.000 0.876 235 S HN 0.220 nan 8.310 nan 0.000 0.540 236 Y N 2.187 122.561 120.300 0.123 0.000 2.425 236 Y HA 0.437 5.000 4.550 0.021 0.000 0.347 236 Y C 0.922 176.853 175.900 0.052 0.000 0.976 236 Y CA -0.362 57.719 58.100 -0.031 0.000 1.190 236 Y CB -0.122 38.339 38.460 0.001 0.000 1.136 236 Y HN 1.236 nan 8.280 nan 0.000 0.517 237 A N 4.236 126.732 122.820 -0.540 0.000 2.750 237 A HA -0.312 4.020 4.320 0.021 0.000 0.298 237 A C 0.969 178.587 177.584 0.056 0.000 1.500 237 A CA 1.610 53.427 52.037 -0.366 0.000 0.891 237 A CB -1.957 16.332 19.000 -1.186 0.000 0.972 237 A HN 0.847 nan 8.150 nan 0.000 0.531 238 D N -1.089 119.358 120.400 0.078 0.000 2.368 238 D HA 0.393 5.045 4.640 0.021 0.000 0.218 238 D C 0.812 177.041 176.300 -0.120 0.000 1.112 238 D CA 0.728 54.758 54.000 0.051 0.000 0.834 238 D CB -0.570 40.222 40.800 -0.014 0.000 0.953 238 D HN 0.697 nan 8.370 nan 0.000 0.505 239 G N 0.233 108.917 108.800 -0.194 0.000 2.795 239 G HA2 0.443 4.415 3.960 0.021 0.000 0.267 239 G HA3 0.443 4.415 3.960 0.021 0.000 0.267 239 G C -0.091 174.722 174.900 -0.145 0.000 1.362 239 G CA -0.786 44.167 45.100 -0.244 0.000 1.048 239 G HN 0.084 nan 8.290 nan 0.000 0.547 240 I N 1.984 122.467 120.570 -0.146 0.000 2.352 240 I HA 0.161 4.343 4.170 0.021 0.000 0.303 240 I C -0.036 176.067 176.117 -0.024 0.000 1.194 240 I CA -0.115 61.111 61.300 -0.123 0.000 1.518 240 I CB -1.011 36.923 38.000 -0.111 0.000 1.489 240 I HN 0.264 nan 8.210 nan 0.000 0.702 241 E N 5.079 125.254 120.200 -0.041 0.000 2.242 241 E HA 0.282 4.644 4.350 0.021 0.000 0.275 241 E C -0.632 176.055 176.600 0.145 0.000 1.002 241 E CA -0.416 56.030 56.400 0.077 0.000 0.841 241 E CB 2.517 32.298 29.700 0.135 0.000 1.109 241 E HN 0.516 nan 8.360 nan 0.000 0.394 242 W N 4.693 125.994 121.300 0.001 0.000 2.451 242 W HA 0.168 4.840 4.660 0.020 0.000 0.285 242 W C 0.790 177.304 176.519 -0.009 0.000 1.024 242 W CA -0.567 56.792 57.345 0.024 0.000 1.421 242 W CB 0.630 30.151 29.460 0.102 0.000 1.319 242 W HN 0.704 nan 8.180 nan 0.000 0.366 243 R N 2.543 122.902 120.500 -0.234 0.000 2.133 243 R HA -0.257 4.095 4.340 0.021 0.000 0.245 243 R C 1.960 178.149 176.300 -0.184 0.000 1.137 243 R CA 2.864 58.742 56.100 -0.370 0.000 0.947 243 R CB -0.378 29.564 30.300 -0.596 0.000 0.865 243 R HN 0.425 nan 8.270 nan 0.000 0.437 244 A N -0.681 122.060 122.820 -0.133 0.000 2.076 244 A HA -0.189 4.143 4.320 0.021 0.000 0.220 244 A C 1.656 179.390 177.584 0.249 0.000 1.160 244 A CA 1.357 53.414 52.037 0.034 0.000 0.653 244 A CB -0.601 18.417 19.000 0.030 0.000 0.801 244 A HN 0.759 nan 8.150 nan 0.000 0.455 245 W N -0.372 121.019 121.300 0.152 0.000 2.846 245 W HA 0.262 4.934 4.660 0.021 0.000 0.273 245 W C 1.027 177.533 176.519 -0.022 0.000 1.081 245 W CA 1.115 58.514 57.345 0.090 0.000 1.692 245 W CB 0.327 29.866 29.460 0.132 0.000 1.106 245 W HN 0.009 nan 8.180 nan 0.000 0.577 246 K N 0.578 120.909 120.400 -0.115 0.000 2.387 246 K HA 0.377 4.710 4.320 0.021 0.000 0.203 246 K C 0.744 177.251 176.600 -0.156 0.000 1.030 246 K CA 0.688 56.753 56.287 -0.371 0.000 1.099 246 K CB 0.586 32.684 32.500 -0.669 0.000 0.863 246 K HN 0.254 nan 8.250 nan 0.000 0.529 247 G N 1.252 109.976 108.800 -0.127 0.000 2.584 247 G HA2 -0.322 3.650 3.960 0.021 0.000 0.229 247 G HA3 -0.322 3.650 3.960 0.021 0.000 0.229 247 G C -0.128 174.652 174.900 -0.199 0.000 1.320 247 G CA -0.252 44.742 45.100 -0.176 0.000 0.891 247 G HN 0.180 nan 8.290 nan 0.000 0.573 248 Y N 0.828 121.108 120.300 -0.034 0.000 2.507 248 Y HA 0.370 4.932 4.550 0.020 0.000 0.254 248 Y C 1.826 177.476 175.900 -0.417 0.000 1.171 248 Y CA 0.329 58.301 58.100 -0.213 0.000 1.238 248 Y CB 0.392 38.644 38.460 -0.348 0.000 1.148 248 Y HN 0.543 nan 8.280 nan 0.000 0.525 249 H N -1.309 117.738 119.070 -0.037 0.000 2.549 249 H HA 0.185 4.754 4.556 0.021 0.000 0.253 249 H C -1.229 173.863 175.328 -0.393 0.000 1.170 249 H CA -0.016 55.778 56.048 -0.424 0.000 0.943 249 H CB 0.365 29.981 29.762 -0.243 0.000 1.849 249 H HN 0.123 nan 8.280 nan 0.000 0.603 250 Y N 1.083 121.283 120.300 -0.167 0.000 2.315 250 Y HA 0.219 4.782 4.550 0.020 0.000 0.324 250 Y C -0.721 175.191 175.900 0.020 0.000 1.062 250 Y CA -0.709 57.349 58.100 -0.070 0.000 1.159 250 Y CB 1.578 39.950 38.460 -0.147 0.000 1.145 250 Y HN -0.053 nan 8.280 nan 0.000 0.442 251 S N 7.184 122.849 115.700 -0.059 0.000 2.399 251 S HA 0.439 4.921 4.470 0.021 0.000 0.301 251 S C -0.391 174.086 174.600 -0.205 0.000 1.093 251 S CA -0.575 57.560 58.200 -0.109 0.000 1.077 251 S CB -0.352 62.705 63.200 -0.238 0.000 0.980 251 S HN 0.676 nan 8.310 nan 0.000 0.494 252 L N 7.731 128.954 121.223 -0.000 0.000 2.540 252 L HA 0.156 4.508 4.340 0.021 0.000 0.276 252 L C -0.929 175.875 176.870 -0.111 0.000 1.212 252 L CA -1.023 53.846 54.840 0.048 0.000 0.893 252 L CB 0.323 42.452 42.059 0.117 0.000 1.138 252 L HN 0.544 nan 8.230 nan 0.000 0.491 253 P HA -0.097 nan 4.420 nan 0.000 0.225 253 P C -0.158 177.220 177.300 0.131 0.000 1.156 253 P CA 1.039 64.102 63.100 -0.063 0.000 0.787 253 P CB 0.559 32.255 31.700 -0.005 0.000 0.802 254 Q N 0.031 119.895 119.800 0.107 0.000 2.268 254 Q HA 0.494 4.846 4.340 0.021 0.000 0.266 254 Q C -1.107 174.955 176.000 0.103 0.000 1.006 254 Q CA -0.729 55.146 55.803 0.118 0.000 0.824 254 Q CB 3.290 32.082 28.738 0.088 0.000 1.306 254 Q HN -0.117 nan 8.270 nan 0.000 0.424 255 V N -1.081 118.891 119.914 0.096 0.000 3.114 255 V HA 0.763 4.896 4.120 0.021 0.000 0.308 255 V C -1.295 174.829 176.094 0.051 0.000 1.168 255 V CA -0.691 61.653 62.300 0.074 0.000 1.015 255 V CB 2.687 34.564 31.823 0.090 0.000 1.050 255 V HN 0.801 nan 8.190 nan 0.000 0.433 256 E N 2.402 122.611 120.200 0.015 0.000 2.343 256 E HA 0.620 4.982 4.350 0.021 0.000 0.278 256 E C -1.615 174.913 176.600 -0.121 0.000 0.910 256 E CA -0.776 55.599 56.400 -0.042 0.000 0.757 256 E CB 2.697 32.362 29.700 -0.058 0.000 1.218 256 E HN 0.787 nan 8.360 nan 0.000 0.435 257 M N 2.899 122.389 119.600 -0.184 0.000 2.243 257 M HA 0.416 4.908 4.480 0.021 0.000 0.324 257 M C -0.851 175.274 176.300 -0.291 0.000 1.031 257 M CA -0.550 54.514 55.300 -0.393 0.000 0.949 257 M CB 1.678 34.054 32.600 -0.373 0.000 1.615 257 M HN 0.333 nan 8.290 nan 0.000 0.430 258 K N 2.523 122.737 120.400 -0.310 0.000 2.527 258 K HA 0.816 5.148 4.320 0.021 0.000 0.260 258 K C -1.570 175.085 176.600 0.093 0.000 0.937 258 K CA -0.974 55.265 56.287 -0.080 0.000 0.826 258 K CB 2.114 34.581 32.500 -0.056 0.000 1.359 258 K HN 0.574 nan 8.250 nan 0.000 0.434 259 I N -1.918 118.806 120.570 0.257 0.000 2.740 259 I HA 0.692 4.874 4.170 0.021 0.000 0.303 259 I C -0.783 175.573 176.117 0.398 0.000 1.044 259 I CA -0.914 60.606 61.300 0.366 0.000 1.064 259 I CB 2.114 40.225 38.000 0.184 0.000 1.249 259 I HN 0.844 nan 8.210 nan 0.000 0.433 260 R N 3.213 123.895 120.500 0.303 0.000 2.604 260 R HA 0.599 4.951 4.340 0.021 0.000 0.270 260 R C -2.999 173.259 176.300 -0.071 0.000 1.052 260 R CA -1.665 54.336 56.100 -0.165 0.000 0.902 260 R CB 2.459 32.052 30.300 -1.179 0.000 1.233 260 R HN 0.461 nan 8.270 nan 0.000 0.455 261 P HA -0.044 nan 4.420 nan 0.000 0.266 261 P C 0.537 177.737 177.300 -0.166 0.000 1.195 261 P CA -0.195 62.647 63.100 -0.429 0.000 0.768 261 P CB 0.784 32.255 31.700 -0.381 0.000 0.838 262 V N 2.484 122.328 119.914 -0.118 0.000 2.407 262 V HA -0.210 3.923 4.120 0.021 0.000 0.248 262 V C 1.193 177.282 176.094 -0.008 0.000 1.055 262 V CA 1.918 64.209 62.300 -0.015 0.000 1.049 262 V CB -1.112 30.718 31.823 0.010 0.000 0.662 262 V HN 0.582 nan 8.190 nan 0.000 0.455 263 E N -0.347 119.828 120.200 -0.041 0.000 2.301 263 E HA 0.161 4.523 4.350 0.021 0.000 0.195 263 E C 0.005 176.605 176.600 -0.000 0.000 1.171 263 E CA -0.268 56.113 56.400 -0.031 0.000 1.142 263 E CB -0.456 29.208 29.700 -0.059 0.000 1.218 263 E HN 0.518 nan 8.360 nan 0.000 0.448 264 F N 0.000 119.863 119.950 -0.144 0.000 2.286 264 F HA 0.000 4.538 4.527 0.018 0.000 0.279 264 F CA 0.000 57.906 58.000 -0.156 0.000 1.383 264 F CB 0.000 38.863 39.000 -0.228 0.000 1.145 264 F HN 0.000 nan 8.300 nan 0.000 0.574