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 2rjz_1_A DATA FIRST_RESID 67 DATA SEQUENCE SLKQQFSTKA FQAANLEAYK AQMKEMEESF GALLRQLPSD TEVPGLLEDI DATA SEQUENCE TRTGLGSGLE FEEIKLLPEV AQQFYIELPI QISVVGGYHD LATFVSGVSS DATA SEQUENCE LPRIVTLHDF EIKPVAPGST SKLRMSILAK TYRYN 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 67 S HA 0.000 nan 4.470 nan 0.000 0.327 67 S C 0.000 174.652 174.600 0.087 0.000 1.055 67 S CA 0.000 58.272 58.200 0.120 0.000 1.107 67 S CB 0.000 63.285 63.200 0.141 0.000 0.593 68 L N 1.849 123.121 121.223 0.082 0.000 2.042 68 L HA 0.111 4.450 4.340 -0.002 0.000 0.210 68 L C 2.502 179.441 176.870 0.115 0.000 1.076 68 L CA 2.484 57.345 54.840 0.035 0.000 0.749 68 L CB -0.859 41.224 42.059 0.040 0.000 0.893 68 L HN 0.940 nan 8.230 nan 0.000 0.432 69 K N -1.119 119.391 120.400 0.183 0.000 2.097 69 K HA -0.218 4.100 4.320 -0.002 0.000 0.206 69 K C 2.097 178.815 176.600 0.197 0.000 1.049 69 K CA 1.624 58.056 56.287 0.242 0.000 0.933 69 K CB -0.113 32.529 32.500 0.238 0.000 0.717 69 K HN 0.480 nan 8.250 nan 0.000 0.442 70 Q N 0.219 120.100 119.800 0.136 0.000 2.124 70 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 70 Q C 2.216 178.267 176.000 0.084 0.000 0.977 70 Q CA 1.738 57.604 55.803 0.106 0.000 0.850 70 Q CB 0.055 28.840 28.738 0.078 0.000 0.901 70 Q HN 0.442 nan 8.270 nan 0.000 0.429 71 Q N -0.559 119.254 119.800 0.021 0.000 2.046 71 Q HA -0.148 4.191 4.340 -0.002 0.000 0.200 71 Q C 1.788 177.740 176.000 -0.079 0.000 0.975 71 Q CA 1.216 56.970 55.803 -0.081 0.000 0.836 71 Q CB -0.055 28.554 28.738 -0.215 0.000 0.896 71 Q HN 0.322 nan 8.270 nan 0.000 0.428 72 F N 0.439 120.450 119.950 0.103 0.000 2.171 72 F HA -0.188 4.338 4.527 -0.001 0.000 0.300 72 F C 2.606 178.561 175.800 0.259 0.000 1.090 72 F CA 0.984 59.088 58.000 0.173 0.000 1.293 72 F CB -0.529 38.500 39.000 0.048 0.000 1.013 72 F HN -0.047 nan 8.300 nan 0.000 0.486 73 S N -0.552 115.357 115.700 0.347 0.000 2.353 73 S HA -0.205 4.264 4.470 -0.002 0.000 0.222 73 S C 2.185 176.922 174.600 0.229 0.000 1.035 73 S CA 1.961 60.324 58.200 0.272 0.000 1.025 73 S CB -0.672 62.640 63.200 0.187 0.000 0.902 73 S HN 0.371 nan 8.310 nan 0.000 0.440 74 T N 1.810 116.472 114.554 0.179 0.000 2.737 74 T HA -0.120 4.229 4.350 -0.002 0.000 0.269 74 T C 1.462 176.299 174.700 0.228 0.000 1.040 74 T CA 1.301 63.506 62.100 0.175 0.000 1.142 74 T CB -0.207 68.732 68.868 0.119 0.000 0.861 74 T HN 0.387 nan 8.240 nan 0.000 0.456 75 K N 0.410 120.896 120.400 0.144 0.000 2.404 75 K HA 0.380 4.699 4.320 -0.002 0.000 0.194 75 K C 2.310 178.764 176.600 -0.243 0.000 1.023 75 K CA 0.194 56.456 56.287 -0.042 0.000 1.094 75 K CB 0.175 32.664 32.500 -0.018 0.000 0.841 75 K HN 0.224 nan 8.250 nan 0.000 0.523 76 A N 1.624 124.407 122.820 -0.062 0.000 1.940 76 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 76 A C 1.933 179.334 177.584 -0.304 0.000 1.176 76 A CA 1.318 53.178 52.037 -0.295 0.000 0.631 76 A CB -0.813 18.244 19.000 0.095 0.000 0.814 76 A HN 0.533 nan 8.150 nan 0.000 0.446 77 F N 0.302 120.173 119.950 -0.132 0.000 2.373 77 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 77 F C 1.785 177.513 175.800 -0.119 0.000 1.080 77 F CA 1.474 59.415 58.000 -0.099 0.000 1.417 77 F CB -0.575 38.396 39.000 -0.050 0.000 1.070 77 F HN 0.305 nan 8.300 nan 0.000 0.546 78 Q N 1.170 120.421 119.800 -0.915 0.000 2.425 78 Q HA 0.316 4.654 4.340 -0.002 0.000 0.204 78 Q C 0.930 176.682 176.000 -0.414 0.000 0.933 78 Q CA 0.248 55.623 55.803 -0.713 0.000 0.939 78 Q CB 0.099 28.348 28.738 -0.815 0.000 1.044 78 Q HN 0.481 nan 8.270 nan 0.000 0.513 79 A N 0.877 123.406 122.820 -0.484 0.000 2.477 79 A HA 0.366 4.685 4.320 -0.002 0.000 0.246 79 A C 1.244 178.727 177.584 -0.169 0.000 1.078 79 A CA 0.513 52.321 52.037 -0.382 0.000 0.770 79 A CB 0.398 19.022 19.000 -0.627 0.000 1.011 79 A HN 0.346 nan 8.150 nan 0.000 0.494 80 A N 2.317 125.087 122.820 -0.082 0.000 1.940 80 A HA -0.082 4.237 4.320 -0.002 0.000 0.219 80 A C 1.162 178.735 177.584 -0.018 0.000 1.176 80 A CA 1.712 53.727 52.037 -0.038 0.000 0.631 80 A CB -0.216 18.777 19.000 -0.013 0.000 0.814 80 A HN 0.820 nan 8.150 nan 0.000 0.446 81 N N -0.313 118.386 118.700 -0.002 0.000 2.576 81 N HA 0.249 4.988 4.740 -0.002 0.000 0.269 81 N C 0.237 175.771 175.510 0.040 0.000 1.058 81 N CA -0.412 52.650 53.050 0.019 0.000 0.860 81 N CB 1.464 39.969 38.487 0.031 0.000 1.249 81 N HN 0.066 nan 8.380 nan 0.000 0.525 82 L N 4.321 125.557 121.223 0.022 0.000 1.989 82 L HA -0.089 4.250 4.340 -0.002 0.000 0.211 82 L C 2.235 179.170 176.870 0.108 0.000 1.071 82 L CA 2.138 57.006 54.840 0.046 0.000 0.749 82 L CB -0.555 41.524 42.059 0.033 0.000 0.890 82 L HN 0.751 nan 8.230 nan 0.000 0.431 83 E N -0.516 119.729 120.200 0.075 0.000 2.086 83 E HA -0.318 4.031 4.350 -0.002 0.000 0.200 83 E C 2.010 178.656 176.600 0.077 0.000 1.012 83 E CA 1.658 58.100 56.400 0.070 0.000 0.812 83 E CB -0.316 29.412 29.700 0.048 0.000 0.743 83 E HN 0.616 nan 8.360 nan 0.000 0.453 84 A N -0.085 122.780 122.820 0.075 0.000 1.933 84 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 84 A C 2.059 179.697 177.584 0.089 0.000 1.175 84 A CA 1.474 53.551 52.037 0.066 0.000 0.628 84 A CB -0.898 18.134 19.000 0.053 0.000 0.814 84 A HN 0.628 nan 8.150 nan 0.000 0.444 85 Y N 0.545 120.837 120.300 -0.014 0.000 2.163 85 Y HA -0.157 4.392 4.550 -0.002 0.000 0.288 85 Y C 2.262 178.147 175.900 -0.025 0.000 1.136 85 Y CA 2.214 60.298 58.100 -0.027 0.000 1.147 85 Y CB -0.193 38.261 38.460 -0.010 0.000 0.987 85 Y HN 0.239 nan 8.280 nan 0.000 0.509 86 K N 0.012 120.529 120.400 0.194 0.000 2.103 86 K HA -0.203 4.116 4.320 -0.002 0.000 0.207 86 K C 2.276 178.884 176.600 0.013 0.000 1.048 86 K CA 1.274 57.618 56.287 0.096 0.000 0.930 86 K CB -0.372 32.202 32.500 0.123 0.000 0.716 86 K HN 0.435 nan 8.250 nan 0.000 0.444 87 A N 1.023 123.852 122.820 0.015 0.000 1.930 87 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 87 A C 2.035 179.589 177.584 -0.050 0.000 1.175 87 A CA 1.143 53.180 52.037 -0.000 0.000 0.627 87 A CB -0.224 18.781 19.000 0.009 0.000 0.815 87 A HN 0.187 nan 8.150 nan 0.000 0.443 88 Q N -0.743 118.993 119.800 -0.106 0.000 2.123 88 Q HA -0.065 4.274 4.340 -0.002 0.000 0.199 88 Q C 2.165 178.019 176.000 -0.243 0.000 0.966 88 Q CA 1.290 56.985 55.803 -0.179 0.000 0.845 88 Q CB -0.402 28.201 28.738 -0.225 0.000 0.907 88 Q HN 0.755 nan 8.270 nan 0.000 0.439 89 M N 0.557 119.977 119.600 -0.299 0.000 2.080 89 M HA -0.214 4.265 4.480 -0.002 0.000 0.260 89 M C 2.305 178.562 176.300 -0.073 0.000 1.068 89 M CA 1.577 56.722 55.300 -0.259 0.000 1.109 89 M CB -0.324 32.156 32.600 -0.200 0.000 1.342 89 M HN 0.052 nan 8.290 nan 0.000 0.405 90 K N 0.530 120.925 120.400 -0.008 0.000 2.097 90 K HA -0.186 4.133 4.320 -0.002 0.000 0.206 90 K C 1.570 178.186 176.600 0.027 0.000 1.049 90 K CA 1.547 57.894 56.287 0.100 0.000 0.933 90 K CB 0.040 32.618 32.500 0.130 0.000 0.717 90 K HN 0.365 nan 8.250 nan 0.000 0.442 91 E N 0.347 120.518 120.200 -0.048 0.000 2.107 91 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 91 E C 1.986 178.533 176.600 -0.088 0.000 0.982 91 E CA 1.088 57.433 56.400 -0.091 0.000 0.809 91 E CB -0.016 29.631 29.700 -0.088 0.000 0.756 91 E HN 0.311 nan 8.360 nan 0.000 0.459 92 M N 0.795 120.341 119.600 -0.091 0.000 2.065 92 M HA -0.246 4.232 4.480 -0.002 0.000 0.259 92 M C 1.794 178.103 176.300 0.014 0.000 1.069 92 M CA 1.729 56.980 55.300 -0.082 0.000 1.110 92 M CB 0.038 32.541 32.600 -0.163 0.000 1.328 92 M HN 0.038 nan 8.290 nan 0.000 0.405 93 E N -0.330 119.926 120.200 0.093 0.000 2.051 93 E HA -0.280 4.068 4.350 -0.002 0.000 0.192 93 E C 1.888 178.640 176.600 0.252 0.000 0.991 93 E CA 1.683 58.269 56.400 0.311 0.000 0.799 93 E CB -0.284 29.700 29.700 0.472 0.000 0.748 93 E HN 0.617 nan 8.360 nan 0.000 0.449 94 E N 0.686 120.833 120.200 -0.090 0.000 2.077 94 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 94 E C 2.097 178.592 176.600 -0.174 0.000 0.989 94 E CA 1.360 57.454 56.400 -0.509 0.000 0.800 94 E CB 0.107 29.340 29.700 -0.778 0.000 0.746 94 E HN 0.012 nan 8.360 nan 0.000 0.452 95 S N 0.102 115.752 115.700 -0.084 0.000 2.368 95 S HA -0.157 4.312 4.470 -0.002 0.000 0.225 95 S C 1.500 176.134 174.600 0.058 0.000 1.030 95 S CA 1.051 59.234 58.200 -0.029 0.000 0.999 95 S CB -0.427 62.756 63.200 -0.029 0.000 0.844 95 S HN 0.373 nan 8.310 nan 0.000 0.459 96 F N 2.591 122.498 119.950 -0.070 0.000 2.102 96 F HA 0.001 4.527 4.527 -0.002 0.000 0.298 96 F C 2.294 178.092 175.800 -0.003 0.000 1.105 96 F CA 1.212 59.156 58.000 -0.093 0.000 1.239 96 F CB -1.149 37.727 39.000 -0.206 0.000 0.991 96 F HN 0.202 nan 8.300 nan 0.000 0.474 97 G N -0.367 108.471 108.800 0.064 0.000 2.418 97 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.217 97 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.217 97 G C 1.853 176.766 174.900 0.021 0.000 1.158 97 G CA 0.894 46.085 45.100 0.152 0.000 0.771 97 G HN 0.621 nan 8.290 nan 0.000 0.545 98 A N 0.545 123.336 122.820 -0.048 0.000 1.933 98 A HA 0.074 4.393 4.320 -0.002 0.000 0.218 98 A C 2.440 179.943 177.584 -0.135 0.000 1.175 98 A CA 1.306 53.262 52.037 -0.135 0.000 0.628 98 A CB -0.393 18.539 19.000 -0.114 0.000 0.814 98 A HN 0.363 nan 8.150 nan 0.000 0.444 99 L N -0.726 120.434 121.223 -0.105 0.000 2.017 99 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 99 L C 2.541 179.332 176.870 -0.131 0.000 1.073 99 L CA 1.199 55.980 54.840 -0.098 0.000 0.745 99 L CB -0.547 41.479 42.059 -0.054 0.000 0.894 99 L HN 0.371 nan 8.230 nan 0.000 0.432 100 L N -0.679 120.425 121.223 -0.199 0.000 2.131 100 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 100 L C 2.784 179.602 176.870 -0.087 0.000 1.092 100 L CA 1.147 55.893 54.840 -0.157 0.000 0.759 100 L CB -0.522 41.419 42.059 -0.198 0.000 0.903 100 L HN 0.254 nan 8.230 nan 0.000 0.435 101 R N -0.078 120.332 120.500 -0.150 0.000 2.148 101 R HA -0.100 4.239 4.340 -0.002 0.000 0.223 101 R C 2.086 178.291 176.300 -0.159 0.000 1.088 101 R CA 0.781 56.742 56.100 -0.231 0.000 0.985 101 R CB 0.068 29.999 30.300 -0.615 0.000 0.880 101 R HN 0.457 nan 8.270 nan 0.000 0.451 102 Q N 0.080 119.802 119.800 -0.131 0.000 2.436 102 Q HA 0.010 4.349 4.340 -0.002 0.000 0.209 102 Q C 0.370 176.335 176.000 -0.058 0.000 0.965 102 Q CA 0.646 56.396 55.803 -0.089 0.000 0.910 102 Q CB 0.239 28.930 28.738 -0.078 0.000 0.980 102 Q HN 0.320 nan 8.270 nan 0.000 0.491 103 L N 1.131 122.322 121.223 -0.052 0.000 2.332 103 L HA 0.293 4.632 4.340 -0.002 0.000 0.269 103 L C -1.901 174.960 176.870 -0.015 0.000 1.016 103 L CA -2.057 52.766 54.840 -0.028 0.000 0.809 103 L CB 0.950 42.995 42.059 -0.023 0.000 1.280 103 L HN -0.146 nan 8.230 nan 0.000 0.447 104 P HA 0.062 nan 4.420 nan 0.000 0.214 104 P C 0.560 177.871 177.300 0.019 0.000 1.807 104 P CA -0.156 62.948 63.100 0.008 0.000 0.921 104 P CB 0.126 31.830 31.700 0.007 0.000 1.835 105 S N 0.014 115.728 115.700 0.023 0.000 2.447 105 S HA -0.145 4.324 4.470 -0.002 0.000 0.233 105 S C 1.286 175.916 174.600 0.049 0.000 1.006 105 S CA 0.836 59.059 58.200 0.038 0.000 0.957 105 S CB -0.866 62.356 63.200 0.036 0.000 0.773 105 S HN 0.259 nan 8.310 nan 0.000 0.507 106 D N 0.659 121.090 120.400 0.052 0.000 2.338 106 D HA 0.031 4.670 4.640 -0.002 0.000 0.239 106 D C 0.648 176.969 176.300 0.035 0.000 1.095 106 D CA 0.426 54.456 54.000 0.050 0.000 0.888 106 D CB -0.508 40.328 40.800 0.059 0.000 0.899 106 D HN 0.403 nan 8.370 nan 0.000 0.525 107 T N -0.722 113.850 114.554 0.030 0.000 3.087 107 T HA 0.058 4.407 4.350 -0.002 0.000 0.283 107 T C 1.149 175.862 174.700 0.021 0.000 0.956 107 T CA -0.347 61.766 62.100 0.022 0.000 0.894 107 T CB 0.678 69.557 68.868 0.018 0.000 1.160 107 T HN 0.023 nan 8.240 nan 0.000 0.532 108 E N 1.188 121.405 120.200 0.028 0.000 2.299 108 E HA 0.060 4.409 4.350 -0.002 0.000 0.193 108 E C 2.184 178.801 176.600 0.027 0.000 0.998 108 E CA 0.418 56.835 56.400 0.029 0.000 0.851 108 E CB 0.037 29.761 29.700 0.040 0.000 0.795 108 E HN 0.271 nan 8.360 nan 0.000 0.492 109 V N 2.031 121.960 119.914 0.025 0.000 2.282 109 V HA -0.226 3.893 4.120 -0.002 0.000 0.249 109 V C -0.655 175.447 176.094 0.014 0.000 1.057 109 V CA 2.204 64.517 62.300 0.021 0.000 1.032 109 V CB -1.579 30.254 31.823 0.016 0.000 0.645 109 V HN 0.192 nan 8.190 nan 0.000 0.447 110 P HA -0.057 nan 4.420 nan 0.000 0.217 110 P C 1.701 179.000 177.300 -0.000 0.000 1.151 110 P CA 1.696 64.797 63.100 0.001 0.000 0.828 110 P CB -0.308 31.392 31.700 0.000 0.000 0.788 111 G N 0.166 108.969 108.800 0.006 0.000 2.402 111 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.216 111 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.216 111 G C 1.457 176.365 174.900 0.012 0.000 1.162 111 G CA 0.500 45.604 45.100 0.007 0.000 0.777 111 G HN 0.203 nan 8.290 nan 0.000 0.539 112 L N 0.709 121.944 121.223 0.020 0.000 1.989 112 L HA -0.001 4.338 4.340 -0.002 0.000 0.211 112 L C 2.751 179.636 176.870 0.026 0.000 1.071 112 L CA 1.516 56.374 54.840 0.029 0.000 0.749 112 L CB -0.551 41.531 42.059 0.039 0.000 0.890 112 L HN 0.213 nan 8.230 nan 0.000 0.431 113 L N -0.559 120.671 121.223 0.013 0.000 2.079 113 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 113 L C 2.620 179.464 176.870 -0.044 0.000 1.081 113 L CA 1.838 56.672 54.840 -0.009 0.000 0.752 113 L CB -0.823 41.225 42.059 -0.019 0.000 0.896 113 L HN 0.508 nan 8.230 nan 0.000 0.433 114 E N 0.441 120.621 120.200 -0.034 0.000 2.058 114 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 114 E C 1.594 178.179 176.600 -0.025 0.000 0.997 114 E CA 1.702 58.076 56.400 -0.043 0.000 0.801 114 E CB 0.095 29.780 29.700 -0.025 0.000 0.746 114 E HN 0.443 nan 8.360 nan 0.000 0.450 115 D N 0.474 120.878 120.400 0.007 0.000 2.117 115 D HA -0.106 4.533 4.640 -0.002 0.000 0.198 115 D C 2.131 178.477 176.300 0.078 0.000 0.982 115 D CA 0.795 54.815 54.000 0.034 0.000 0.828 115 D CB -0.227 40.594 40.800 0.034 0.000 0.967 115 D HN 0.303 nan 8.370 nan 0.000 0.464 116 I N 0.945 121.572 120.570 0.095 0.000 2.208 116 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 116 I C 2.265 178.539 176.117 0.262 0.000 1.097 116 I CA 1.171 62.611 61.300 0.233 0.000 1.363 116 I CB -0.341 37.804 38.000 0.241 0.000 1.051 116 I HN -0.004 nan 8.210 nan 0.000 0.413 117 T N -0.079 114.429 114.554 -0.076 0.000 2.777 117 T HA -0.194 4.155 4.350 -0.002 0.000 0.266 117 T C 2.014 176.659 174.700 -0.091 0.000 1.040 117 T CA 1.222 63.049 62.100 -0.455 0.000 1.141 117 T CB -0.263 68.285 68.868 -0.532 0.000 0.868 117 T HN 0.294 nan 8.240 nan 0.000 0.444 118 R N 0.543 121.040 120.500 -0.005 0.000 2.096 118 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 118 R C 2.359 178.733 176.300 0.125 0.000 1.127 118 R CA 1.619 57.746 56.100 0.045 0.000 0.968 118 R CB -0.423 29.894 30.300 0.028 0.000 0.861 118 R HN 0.286 nan 8.270 nan 0.000 0.440 119 T N -0.519 114.155 114.554 0.199 0.000 2.777 119 T HA -0.069 4.280 4.350 -0.002 0.000 0.266 119 T C 1.678 176.606 174.700 0.379 0.000 1.040 119 T CA 1.282 63.546 62.100 0.273 0.000 1.141 119 T CB -0.477 68.568 68.868 0.295 0.000 0.868 119 T HN 0.562 nan 8.240 nan 0.000 0.444 120 G N 1.654 110.731 108.800 0.462 0.000 2.433 120 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.216 120 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.216 120 G C 1.494 176.464 174.900 0.117 0.000 1.186 120 G CA 0.529 45.697 45.100 0.113 0.000 0.779 120 G HN 0.437 nan 8.290 nan 0.000 0.543 121 L N 0.920 122.277 121.223 0.224 0.000 2.043 121 L HA -0.081 4.258 4.340 -0.002 0.000 0.212 121 L C 3.169 180.081 176.870 0.070 0.000 1.075 121 L CA 1.194 56.102 54.840 0.114 0.000 0.752 121 L CB -0.821 41.290 42.059 0.086 0.000 0.891 121 L HN 0.346 nan 8.230 nan 0.000 0.432 122 G N -1.167 107.685 108.800 0.087 0.000 2.448 122 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.219 122 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.219 122 G C 1.540 176.475 174.900 0.058 0.000 1.127 122 G CA 0.910 46.050 45.100 0.067 0.000 0.766 122 G HN 0.400 nan 8.290 nan 0.000 0.552 123 S N -0.114 115.625 115.700 0.066 0.000 2.593 123 S HA 0.365 4.833 4.470 -0.002 0.000 0.217 123 S C 1.605 176.202 174.600 -0.004 0.000 0.966 123 S CA 0.574 58.797 58.200 0.039 0.000 0.914 123 S CB 0.171 63.415 63.200 0.072 0.000 0.776 123 S HN 1.195 nan 8.310 nan 0.000 0.523 124 G N 1.599 110.394 108.800 -0.009 0.000 2.160 124 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.244 124 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.244 124 G C -0.172 174.688 174.900 -0.067 0.000 1.022 124 G CA -0.173 44.911 45.100 -0.026 0.000 0.741 124 G HN 0.451 nan 8.290 nan 0.000 0.508 125 L N 0.062 121.218 121.223 -0.113 0.000 2.344 125 L HA 0.635 4.974 4.340 -0.002 0.000 0.272 125 L C 0.685 177.456 176.870 -0.164 0.000 1.035 125 L CA -1.105 53.605 54.840 -0.216 0.000 0.807 125 L CB 1.382 43.167 42.059 -0.456 0.000 1.237 125 L HN 0.482 nan 8.230 nan 0.000 0.442 126 E N 1.164 121.260 120.200 -0.173 0.000 2.191 126 E HA 0.439 4.788 4.350 -0.002 0.000 0.278 126 E C -1.376 175.104 176.600 -0.200 0.000 0.972 126 E CA -0.649 55.698 56.400 -0.088 0.000 0.804 126 E CB 1.317 30.997 29.700 -0.035 0.000 1.110 126 E HN 0.215 nan 8.360 nan 0.000 0.394 127 F N 1.697 121.586 119.950 -0.102 0.000 2.410 127 F HA 0.168 4.694 4.527 -0.002 0.000 0.348 127 F C 1.326 177.096 175.800 -0.050 0.000 1.106 127 F CA -0.012 57.936 58.000 -0.088 0.000 1.163 127 F CB 1.333 40.290 39.000 -0.073 0.000 1.129 127 F HN 0.643 nan 8.300 nan 0.000 0.516 128 E N 1.074 121.317 120.200 0.071 0.000 2.244 128 E HA 0.052 4.401 4.350 -0.002 0.000 0.196 128 E C -0.016 176.637 176.600 0.088 0.000 0.939 128 E CA 0.231 56.667 56.400 0.060 0.000 0.884 128 E CB 0.788 30.496 29.700 0.012 0.000 0.850 128 E HN 0.600 nan 8.360 nan 0.000 0.481 129 E N 0.503 120.776 120.200 0.121 0.000 2.378 129 E HA 0.312 4.661 4.350 -0.002 0.000 0.283 129 E C -1.772 174.917 176.600 0.149 0.000 0.979 129 E CA -0.334 56.131 56.400 0.108 0.000 0.795 129 E CB 1.533 31.273 29.700 0.068 0.000 1.221 129 E HN -0.049 nan 8.360 nan 0.000 0.428 130 I N 3.661 124.302 120.570 0.118 0.000 2.439 130 I HA 0.364 4.532 4.170 -0.002 0.000 0.285 130 I C -0.549 175.612 176.117 0.072 0.000 1.021 130 I CA -0.631 60.737 61.300 0.113 0.000 1.091 130 I CB 1.795 39.851 38.000 0.093 0.000 1.242 130 I HN 0.277 nan 8.210 nan 0.000 0.439 131 K N 6.753 127.195 120.400 0.070 0.000 2.394 131 K HA 0.542 4.861 4.320 -0.002 0.000 0.260 131 K C -1.465 175.159 176.600 0.041 0.000 0.967 131 K CA -0.723 55.593 56.287 0.048 0.000 0.855 131 K CB 1.190 33.717 32.500 0.046 0.000 1.101 131 K HN 0.414 nan 8.250 nan 0.000 0.433 132 L N 5.519 126.759 121.223 0.029 0.000 2.276 132 L HA 0.377 4.716 4.340 -0.002 0.000 0.286 132 L C -0.364 176.514 176.870 0.012 0.000 1.061 132 L CA -0.049 54.802 54.840 0.019 0.000 0.807 132 L CB 0.997 43.064 42.059 0.014 0.000 1.177 132 L HN 0.549 nan 8.230 nan 0.000 0.429 133 L N 4.456 125.683 121.223 0.006 0.000 2.358 133 L HA 0.575 4.914 4.340 -0.002 0.000 0.268 133 L C -1.882 174.984 176.870 -0.006 0.000 1.032 133 L CA -2.125 52.715 54.840 0.001 0.000 0.805 133 L CB 0.721 42.780 42.059 -0.000 0.000 1.253 133 L HN 0.414 nan 8.230 nan 0.000 0.452 134 P HA 0.006 nan 4.420 nan 0.000 0.262 134 P C -0.705 176.585 177.300 -0.016 0.000 1.182 134 P CA 0.075 63.169 63.100 -0.011 0.000 0.761 134 P CB 0.265 31.958 31.700 -0.011 0.000 0.795 135 E N 0.879 121.068 120.200 -0.017 0.000 2.442 135 E HA 0.112 4.461 4.350 -0.002 0.000 0.262 135 E C -0.498 176.089 176.600 -0.022 0.000 1.004 135 E CA 0.066 56.454 56.400 -0.020 0.000 0.928 135 E CB 0.452 30.141 29.700 -0.017 0.000 0.937 135 E HN 0.160 nan 8.360 nan 0.000 0.446 136 V N 2.666 122.569 119.914 -0.019 0.000 2.407 136 V HA 0.374 4.493 4.120 -0.002 0.000 0.291 136 V C -0.054 176.013 176.094 -0.045 0.000 1.018 136 V CA -0.777 61.508 62.300 -0.025 0.000 0.842 136 V CB 1.402 33.218 31.823 -0.011 0.000 0.996 136 V HN 0.739 nan 8.190 nan 0.000 0.426 137 A N 5.081 127.854 122.820 -0.078 0.000 2.328 137 A HA 0.728 5.047 4.320 -0.002 0.000 0.284 137 A C 0.028 177.490 177.584 -0.202 0.000 1.160 137 A CA -0.363 51.592 52.037 -0.137 0.000 0.818 137 A CB 0.621 19.545 19.000 -0.127 0.000 1.087 137 A HN 0.725 nan 8.150 nan 0.000 0.504 138 Q N 0.385 119.971 119.800 -0.357 0.000 2.527 138 Q HA 0.235 4.574 4.340 -0.002 0.000 0.220 138 Q C 1.060 176.831 176.000 -0.381 0.000 1.014 138 Q CA -0.634 54.927 55.803 -0.404 0.000 0.978 138 Q CB 0.388 28.698 28.738 -0.714 0.000 1.245 138 Q HN 0.919 nan 8.270 nan 0.000 0.513 139 Q N -0.411 119.158 119.800 -0.384 0.000 2.050 139 Q HA -0.088 4.251 4.340 -0.002 0.000 0.202 139 Q C 0.785 176.368 176.000 -0.694 0.000 0.980 139 Q CA 1.743 57.188 55.803 -0.597 0.000 0.840 139 Q CB 0.155 28.411 28.738 -0.804 0.000 0.898 139 Q HN 0.458 nan 8.270 nan 0.000 0.424 140 F N -1.443 118.480 119.950 -0.045 0.000 2.682 140 F HA 0.227 4.753 4.527 -0.002 0.000 0.308 140 F C -0.456 175.423 175.800 0.132 0.000 1.093 140 F CA -0.613 57.428 58.000 0.067 0.000 1.244 140 F CB 0.630 39.762 39.000 0.220 0.000 1.052 140 F HN 0.053 nan 8.300 nan 0.000 0.573 141 Y N -1.828 118.549 120.300 0.128 0.000 2.609 141 Y HA 0.735 5.284 4.550 -0.002 0.000 0.336 141 Y C -1.563 174.400 175.900 0.106 0.000 1.129 141 Y CA -2.586 55.584 58.100 0.117 0.000 1.040 141 Y CB 0.904 39.478 38.460 0.190 0.000 1.310 141 Y HN -0.133 nan 8.280 nan 0.000 0.460 142 I N 2.733 123.433 120.570 0.217 0.000 2.465 142 I HA 0.343 4.512 4.170 -0.002 0.000 0.291 142 I C -0.734 175.548 176.117 0.274 0.000 1.014 142 I CA -0.915 60.454 61.300 0.115 0.000 1.093 142 I CB 2.096 40.111 38.000 0.025 0.000 1.267 142 I HN 0.785 nan 8.210 nan 0.000 0.431 143 E N 6.778 127.102 120.200 0.207 0.000 2.231 143 E HA 0.608 4.957 4.350 -0.002 0.000 0.277 143 E C -1.565 174.998 176.600 -0.063 0.000 0.999 143 E CA -0.776 55.656 56.400 0.053 0.000 0.827 143 E CB 1.782 31.534 29.700 0.086 0.000 1.101 143 E HN 0.363 nan 8.360 nan 0.000 0.393 144 L N 3.736 124.859 121.223 -0.166 0.000 2.388 144 L HA 0.382 4.721 4.340 -0.002 0.000 0.267 144 L C -2.491 174.309 176.870 -0.117 0.000 0.995 144 L CA -1.878 52.903 54.840 -0.098 0.000 0.864 144 L CB 1.484 43.508 42.059 -0.059 0.000 1.216 144 L HN 0.522 nan 8.230 nan 0.000 0.430 145 P HA 0.385 nan 4.420 nan 0.000 0.281 145 P C -0.674 176.618 177.300 -0.014 0.000 1.252 145 P CA -0.052 63.012 63.100 -0.059 0.000 0.778 145 P CB 0.868 32.537 31.700 -0.052 0.000 0.895 146 I N 2.403 122.982 120.570 0.015 0.000 2.439 146 I HA 0.281 4.450 4.170 -0.002 0.000 0.285 146 I C 0.288 176.451 176.117 0.077 0.000 1.021 146 I CA -0.660 60.668 61.300 0.046 0.000 1.091 146 I CB 1.804 39.839 38.000 0.057 0.000 1.242 146 I HN 0.222 nan 8.210 nan 0.000 0.439 147 Q N 6.795 126.640 119.800 0.076 0.000 2.296 147 Q HA 0.425 4.764 4.340 -0.002 0.000 0.257 147 Q C -1.148 174.923 176.000 0.119 0.000 0.942 147 Q CA -0.616 55.244 55.803 0.094 0.000 0.939 147 Q CB 1.102 29.883 28.738 0.071 0.000 1.198 147 Q HN 0.482 nan 8.270 nan 0.000 0.429 148 I N 2.752 123.412 120.570 0.151 0.000 2.354 148 I HA 0.298 4.467 4.170 -0.002 0.000 0.292 148 I C -0.283 175.904 176.117 0.116 0.000 0.989 148 I CA -0.530 60.881 61.300 0.184 0.000 1.188 148 I CB 1.380 39.551 38.000 0.285 0.000 1.342 148 I HN 0.470 nan 8.210 nan 0.000 0.457 149 S N 5.794 121.537 115.700 0.072 0.000 2.456 149 S HA 0.727 5.196 4.470 -0.002 0.000 0.316 149 S C 0.011 174.529 174.600 -0.137 0.000 1.089 149 S CA -0.613 57.586 58.200 -0.002 0.000 1.101 149 S CB 1.797 65.009 63.200 0.019 0.000 0.995 149 S HN 0.495 nan 8.310 nan 0.000 0.468 150 V N 1.000 120.776 119.914 -0.231 0.000 3.102 150 V HA 0.922 5.041 4.120 -0.002 0.000 0.312 150 V C -0.870 175.076 176.094 -0.247 0.000 1.135 150 V CA -0.819 61.222 62.300 -0.432 0.000 1.022 150 V CB 1.858 33.199 31.823 -0.804 0.000 1.056 150 V HN 0.476 nan 8.190 nan 0.000 0.436 151 V N 1.070 120.835 119.914 -0.248 0.000 2.686 151 V HA 1.020 5.139 4.120 -0.002 0.000 0.306 151 V C 0.510 176.517 176.094 -0.145 0.000 1.065 151 V CA 0.695 62.913 62.300 -0.138 0.000 0.894 151 V CB 1.160 32.931 31.823 -0.087 0.000 1.004 151 V HN 1.678 nan 8.190 nan 0.000 0.424 152 G N 2.582 111.326 108.800 -0.094 0.000 2.335 152 G HA2 0.564 4.523 3.960 -0.002 0.000 0.291 152 G HA3 0.564 4.523 3.960 -0.002 0.000 0.291 152 G C -0.281 174.596 174.900 -0.037 0.000 1.261 152 G CA 0.015 45.069 45.100 -0.077 0.000 0.871 152 G HN 1.043 nan 8.290 nan 0.000 0.491 153 G N -1.402 107.368 108.800 -0.050 0.000 2.537 153 G HA2 0.504 4.463 3.960 -0.002 0.000 0.273 153 G HA3 0.504 4.463 3.960 -0.002 0.000 0.273 153 G C 0.850 175.729 174.900 -0.035 0.000 1.189 153 G CA 0.560 45.624 45.100 -0.060 0.000 0.881 153 G HN 1.195 nan 8.290 nan 0.000 0.535 154 Y N -1.434 118.894 120.300 0.046 0.000 2.224 154 Y HA -0.146 4.403 4.550 -0.002 0.000 0.289 154 Y C 2.226 178.169 175.900 0.073 0.000 1.146 154 Y CA 1.906 60.038 58.100 0.053 0.000 1.182 154 Y CB -0.716 37.777 38.460 0.054 0.000 0.983 154 Y HN 0.668 nan 8.280 nan 0.000 0.524 155 H N 0.499 119.425 119.070 -0.240 0.000 2.357 155 H HA -0.126 4.429 4.556 -0.002 0.000 0.301 155 H C 0.983 176.279 175.328 -0.053 0.000 1.082 155 H CA 1.718 57.704 56.048 -0.104 0.000 1.342 155 H CB 0.042 29.673 29.762 -0.219 0.000 1.389 155 H HN 0.401 nan 8.280 nan 0.000 0.511 156 D N 0.812 121.170 120.400 -0.071 0.000 2.117 156 D HA -0.119 4.520 4.640 -0.002 0.000 0.198 156 D C 2.629 178.904 176.300 -0.042 0.000 0.982 156 D CA 0.515 54.471 54.000 -0.073 0.000 0.828 156 D CB -0.278 40.493 40.800 -0.049 0.000 0.967 156 D HN 0.366 nan 8.370 nan 0.000 0.464 157 L N 0.751 121.961 121.223 -0.021 0.000 2.043 157 L HA -0.240 4.099 4.340 -0.002 0.000 0.212 157 L C 2.508 179.385 176.870 0.013 0.000 1.075 157 L CA 1.519 56.375 54.840 0.027 0.000 0.752 157 L CB -0.436 41.637 42.059 0.023 0.000 0.891 157 L HN 0.001 nan 8.230 nan 0.000 0.432 158 A N -0.227 122.554 122.820 -0.064 0.000 1.929 158 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 158 A C 2.448 179.948 177.584 -0.140 0.000 1.176 158 A CA 1.830 53.797 52.037 -0.118 0.000 0.628 158 A CB -0.860 18.082 19.000 -0.097 0.000 0.816 158 A HN 0.528 nan 8.150 nan 0.000 0.444 159 T N -2.851 111.598 114.554 -0.176 0.000 2.777 159 T HA -0.183 4.165 4.350 -0.002 0.000 0.266 159 T C 1.735 176.414 174.700 -0.035 0.000 1.040 159 T CA 1.533 63.547 62.100 -0.144 0.000 1.141 159 T CB -0.579 68.169 68.868 -0.200 0.000 0.868 159 T HN 0.348 nan 8.240 nan 0.000 0.444 160 F N 2.594 122.471 119.950 -0.121 0.000 2.065 160 F HA -0.070 4.456 4.527 -0.002 0.000 0.298 160 F C 2.239 177.993 175.800 -0.078 0.000 1.112 160 F CA 1.038 58.990 58.000 -0.080 0.000 1.212 160 F CB -0.874 38.072 39.000 -0.090 0.000 0.975 160 F HN 0.043 nan 8.300 nan 0.000 0.476 161 V N -0.508 119.186 119.914 -0.366 0.000 2.332 161 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 161 V C 2.716 178.609 176.094 -0.334 0.000 1.055 161 V CA 2.079 64.101 62.300 -0.464 0.000 1.038 161 V CB -1.131 30.493 31.823 -0.332 0.000 0.651 161 V HN 0.542 nan 8.190 nan 0.000 0.450 162 S N 0.166 115.733 115.700 -0.222 0.000 2.383 162 S HA -0.095 4.374 4.470 -0.002 0.000 0.227 162 S C 2.030 176.546 174.600 -0.139 0.000 1.026 162 S CA 1.588 59.696 58.200 -0.154 0.000 0.981 162 S CB -0.445 62.687 63.200 -0.113 0.000 0.818 162 S HN 0.642 nan 8.310 nan 0.000 0.472 163 G N 0.559 109.275 108.800 -0.140 0.000 2.403 163 G HA2 -0.083 3.875 3.960 -0.002 0.000 0.216 163 G HA3 -0.083 3.875 3.960 -0.002 0.000 0.216 163 G C 1.454 176.284 174.900 -0.117 0.000 1.154 163 G CA 0.900 45.947 45.100 -0.088 0.000 0.784 163 G HN 0.452 nan 8.290 nan 0.000 0.538 164 V N 1.950 121.720 119.914 -0.241 0.000 2.407 164 V HA -0.186 3.933 4.120 -0.002 0.000 0.248 164 V C 3.204 179.214 176.094 -0.140 0.000 1.055 164 V CA 2.314 64.480 62.300 -0.223 0.000 1.049 164 V CB -0.325 31.248 31.823 -0.417 0.000 0.662 164 V HN 0.596 nan 8.190 nan 0.000 0.455 165 S N -0.899 114.709 115.700 -0.153 0.000 2.489 165 S HA -0.059 4.410 4.470 -0.002 0.000 0.228 165 S C 1.675 176.237 174.600 -0.063 0.000 0.995 165 S CA 1.069 59.209 58.200 -0.100 0.000 0.934 165 S CB -0.158 62.974 63.200 -0.112 0.000 0.771 165 S HN 0.486 nan 8.310 nan 0.000 0.522 166 S N 1.349 117.012 115.700 -0.062 0.000 2.605 166 S HA 0.388 4.857 4.470 -0.002 0.000 0.217 166 S C 0.401 174.988 174.600 -0.021 0.000 0.958 166 S CA -0.335 57.843 58.200 -0.036 0.000 0.919 166 S CB -0.360 62.819 63.200 -0.034 0.000 0.780 166 S HN 0.440 nan 8.310 nan 0.000 0.507 167 L N 2.441 123.652 121.223 -0.020 0.000 2.452 167 L HA 0.229 4.568 4.340 -0.002 0.000 0.267 167 L C -1.996 174.878 176.870 0.007 0.000 1.188 167 L CA -1.784 53.054 54.840 -0.003 0.000 0.821 167 L CB 0.024 42.084 42.059 0.002 0.000 1.102 167 L HN -0.056 nan 8.230 nan 0.000 0.470 168 P HA 0.204 nan 4.420 nan 0.000 0.218 168 P C -0.892 176.422 177.300 0.023 0.000 1.793 168 P CA 0.050 63.159 63.100 0.015 0.000 0.941 168 P CB 0.072 31.779 31.700 0.011 0.000 1.919 169 R N 0.863 121.383 120.500 0.032 0.000 2.774 169 R HA 0.453 4.792 4.340 -0.002 0.000 0.272 169 R C -0.492 175.852 176.300 0.073 0.000 1.000 169 R CA -1.026 55.103 56.100 0.049 0.000 0.906 169 R CB 1.594 31.923 30.300 0.050 0.000 1.227 169 R HN -0.011 nan 8.270 nan 0.000 0.468 170 I N 2.357 122.991 120.570 0.106 0.000 2.260 170 I HA 0.211 4.380 4.170 -0.002 0.000 0.297 170 I C 0.082 176.343 176.117 0.240 0.000 1.143 170 I CA -0.251 61.152 61.300 0.170 0.000 1.271 170 I CB 0.141 38.257 38.000 0.193 0.000 1.461 170 I HN 0.140 nan 8.210 nan 0.000 0.530 171 V N 6.656 126.688 119.914 0.197 0.000 2.668 171 V HA 0.634 4.753 4.120 -0.002 0.000 0.304 171 V C -0.155 176.043 176.094 0.174 0.000 1.071 171 V CA -0.195 62.221 62.300 0.193 0.000 0.894 171 V CB 2.470 34.353 31.823 0.100 0.000 1.008 171 V HN 0.827 nan 8.190 nan 0.000 0.425 172 T N 5.214 119.920 114.554 0.252 0.000 2.918 172 T HA 0.798 5.147 4.350 -0.002 0.000 0.286 172 T C -0.667 174.024 174.700 -0.016 0.000 1.026 172 T CA -0.749 61.421 62.100 0.117 0.000 1.031 172 T CB 1.714 70.732 68.868 0.249 0.000 1.046 172 T HN 0.582 nan 8.240 nan 0.000 0.479 173 L N 2.432 123.493 121.223 -0.270 0.000 2.334 173 L HA 0.599 4.938 4.340 -0.002 0.000 0.273 173 L C 0.463 177.032 176.870 -0.502 0.000 1.013 173 L CA -1.077 53.633 54.840 -0.216 0.000 0.816 173 L CB 1.677 43.658 42.059 -0.130 0.000 1.278 173 L HN 0.780 nan 8.230 nan 0.000 0.431 174 H N -0.474 118.654 119.070 0.096 0.000 4.071 174 H HA 0.311 4.865 4.556 -0.002 0.000 0.384 174 H C -1.045 174.378 175.328 0.159 0.000 1.441 174 H CA -0.847 55.267 56.048 0.109 0.000 1.200 174 H CB 0.385 30.199 29.762 0.086 0.000 0.860 174 H HN 0.439 nan 8.280 nan 0.000 0.765 175 D N 1.259 121.814 120.400 0.259 0.000 2.423 175 D HA 0.190 4.829 4.640 -0.002 0.000 0.238 175 D C -0.094 176.342 176.300 0.227 0.000 1.142 175 D CA 0.619 54.712 54.000 0.155 0.000 0.884 175 D CB 0.276 41.112 40.800 0.059 0.000 1.199 175 D HN 0.234 nan 8.370 nan 0.000 0.438 176 F N -1.490 118.491 119.950 0.052 0.000 2.626 176 F HA 0.654 5.181 4.527 -0.001 0.000 0.311 176 F C -0.761 175.062 175.800 0.038 0.000 1.088 176 F CA -1.182 56.847 58.000 0.048 0.000 0.949 176 F CB 1.763 40.791 39.000 0.047 0.000 1.322 176 F HN 0.192 nan 8.300 nan 0.000 0.461 177 E N 2.547 122.825 120.200 0.131 0.000 2.308 177 E HA 0.639 4.988 4.350 -0.002 0.000 0.275 177 E C -1.961 174.728 176.600 0.149 0.000 0.890 177 E CA -0.695 55.722 56.400 0.029 0.000 0.754 177 E CB 2.366 32.062 29.700 -0.006 0.000 1.207 177 E HN 0.779 nan 8.360 nan 0.000 0.426 178 I N 3.336 123.984 120.570 0.131 0.000 2.530 178 I HA 0.486 4.655 4.170 -0.002 0.000 0.297 178 I C -0.380 175.780 176.117 0.071 0.000 1.011 178 I CA -0.804 60.575 61.300 0.132 0.000 1.107 178 I CB 1.906 40.014 38.000 0.181 0.000 1.285 178 I HN 0.348 nan 8.210 nan 0.000 0.436 179 K N 6.711 127.146 120.400 0.058 0.000 2.501 179 K HA 0.474 4.793 4.320 -0.002 0.000 0.252 179 K C -2.739 173.882 176.600 0.036 0.000 0.934 179 K CA -1.727 54.583 56.287 0.038 0.000 0.797 179 K CB 2.537 35.053 32.500 0.027 0.000 1.270 179 K HN 0.166 nan 8.250 nan 0.000 0.431 180 P HA -0.051 nan 4.420 nan 0.000 0.266 180 P C 0.643 177.955 177.300 0.021 0.000 1.195 180 P CA -0.153 62.965 63.100 0.030 0.000 0.768 180 P CB 0.942 32.658 31.700 0.026 0.000 0.838 181 V N 2.017 121.942 119.914 0.018 0.000 2.379 181 V HA -0.051 4.068 4.120 -0.002 0.000 0.245 181 V C 1.252 177.353 176.094 0.011 0.000 1.044 181 V CA 2.394 64.701 62.300 0.011 0.000 1.036 181 V CB -0.736 31.091 31.823 0.006 0.000 0.664 181 V HN 0.776 nan 8.190 nan 0.000 0.453 182 A N -0.257 122.571 122.820 0.013 0.000 2.454 182 A HA 0.762 5.081 4.320 -0.002 0.000 0.302 182 A C -2.872 174.720 177.584 0.013 0.000 1.079 182 A CA -1.620 50.423 52.037 0.011 0.000 0.731 182 A CB 1.171 20.177 19.000 0.010 0.000 1.299 182 A HN 0.125 nan 8.150 nan 0.000 0.413 183 P HA 0.266 nan 4.420 nan 0.000 0.268 183 P C 0.932 178.239 177.300 0.011 0.000 1.204 183 P CA 1.677 64.783 63.100 0.010 0.000 0.768 183 P CB 0.800 32.505 31.700 0.007 0.000 0.842 184 G N 1.930 110.738 108.800 0.012 0.000 2.179 184 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.260 184 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.260 184 G C 0.267 175.178 174.900 0.019 0.000 0.977 184 G CA 0.397 45.505 45.100 0.013 0.000 0.641 184 G HN 0.938 nan 8.290 nan 0.000 0.533 185 S N -1.182 114.531 115.700 0.022 0.000 2.541 185 S HA 0.752 5.221 4.470 -0.002 0.000 0.283 185 S C 0.408 175.034 174.600 0.043 0.000 1.196 185 S CA 0.721 58.939 58.200 0.031 0.000 1.062 185 S CB 2.369 65.585 63.200 0.026 0.000 1.009 185 S HN 0.497 nan 8.310 nan 0.000 0.502 186 T N 1.323 115.915 114.554 0.064 0.000 3.130 186 T HA 0.187 4.536 4.350 -0.002 0.000 0.288 186 T C 1.430 176.223 174.700 0.155 0.000 0.936 186 T CA 0.401 62.563 62.100 0.103 0.000 0.897 186 T CB -0.243 68.680 68.868 0.092 0.000 1.178 186 T HN 0.785 nan 8.240 nan 0.000 0.543 187 S N 1.290 117.047 115.700 0.095 0.000 2.478 187 S HA 0.143 4.612 4.470 -0.002 0.000 0.222 187 S C 0.763 175.383 174.600 0.033 0.000 1.008 187 S CA -0.200 58.037 58.200 0.061 0.000 0.928 187 S CB -0.287 62.931 63.200 0.029 0.000 0.781 187 S HN 0.567 nan 8.310 nan 0.000 0.518 188 K N 1.481 121.902 120.400 0.035 0.000 2.449 188 K HA 0.603 4.922 4.320 -0.002 0.000 0.257 188 K C -1.230 175.387 176.600 0.029 0.000 0.989 188 K CA -0.632 55.666 56.287 0.018 0.000 0.916 188 K CB 1.045 33.547 32.500 0.003 0.000 1.136 188 K HN 0.193 nan 8.250 nan 0.000 0.439 189 L N 2.580 123.823 121.223 0.032 0.000 2.334 189 L HA 0.553 4.892 4.340 -0.002 0.000 0.276 189 L C -0.045 176.831 176.870 0.010 0.000 1.014 189 L CA -1.170 53.692 54.840 0.038 0.000 0.815 189 L CB 1.870 43.974 42.059 0.075 0.000 1.268 189 L HN 0.604 nan 8.230 nan 0.000 0.428 190 R N 2.943 123.452 120.500 0.015 0.000 2.265 190 R HA 0.579 4.918 4.340 -0.002 0.000 0.319 190 R C -0.966 175.351 176.300 0.029 0.000 1.006 190 R CA -0.411 55.690 56.100 0.002 0.000 0.880 190 R CB 1.208 31.511 30.300 0.004 0.000 1.077 190 R HN 0.662 nan 8.270 nan 0.000 0.454 191 M N 3.345 122.956 119.600 0.019 0.000 2.311 191 M HA 0.263 4.742 4.480 -0.002 0.000 0.325 191 M C -1.180 175.163 176.300 0.072 0.000 1.061 191 M CA -0.321 55.025 55.300 0.077 0.000 0.957 191 M CB 2.059 34.711 32.600 0.088 0.000 1.646 191 M HN 0.568 nan 8.290 nan 0.000 0.434 192 S N 5.530 121.296 115.700 0.111 0.000 2.437 192 S HA 0.696 5.165 4.470 -0.002 0.000 0.305 192 S C -1.040 173.666 174.600 0.176 0.000 1.109 192 S CA -0.731 57.537 58.200 0.113 0.000 1.099 192 S CB 0.704 63.955 63.200 0.085 0.000 1.004 192 S HN 0.760 nan 8.310 nan 0.000 0.475 193 I N 4.760 125.437 120.570 0.178 0.000 2.582 193 I HA 0.524 4.693 4.170 -0.002 0.000 0.292 193 I C -1.515 174.708 176.117 0.177 0.000 1.066 193 I CA -1.208 60.220 61.300 0.213 0.000 1.053 193 I CB 1.713 39.833 38.000 0.199 0.000 1.241 193 I HN 0.613 nan 8.210 nan 0.000 0.421 194 L N 7.766 129.100 121.223 0.185 0.000 2.265 194 L HA 0.740 5.079 4.340 -0.002 0.000 0.288 194 L C -0.270 176.733 176.870 0.221 0.000 1.058 194 L CA 0.240 55.181 54.840 0.168 0.000 0.809 194 L CB 0.990 43.133 42.059 0.139 0.000 1.179 194 L HN 0.660 nan 8.230 nan 0.000 0.429 195 A N 5.396 128.321 122.820 0.176 0.000 2.330 195 A HA 0.852 5.171 4.320 -0.002 0.000 0.329 195 A C -0.745 176.923 177.584 0.140 0.000 1.135 195 A CA -0.695 51.453 52.037 0.184 0.000 0.817 195 A CB 0.947 20.017 19.000 0.116 0.000 1.269 195 A HN 0.713 nan 8.150 nan 0.000 0.469 196 K N -0.039 120.446 120.400 0.142 0.000 2.464 196 K HA 0.642 4.961 4.320 -0.002 0.000 0.253 196 K C -0.885 175.620 176.600 -0.158 0.000 0.933 196 K CA -0.473 55.764 56.287 -0.085 0.000 0.801 196 K CB 2.429 34.800 32.500 -0.215 0.000 1.271 196 K HN 0.705 nan 8.250 nan 0.000 0.430 197 T N 0.607 114.976 114.554 -0.308 0.000 2.858 197 T HA 0.688 5.037 4.350 -0.002 0.000 0.285 197 T C -1.746 172.678 174.700 -0.459 0.000 1.052 197 T CA -0.540 61.436 62.100 -0.206 0.000 1.009 197 T CB 0.626 69.503 68.868 0.014 0.000 1.241 197 T HN 0.403 nan 8.240 nan 0.000 0.542 198 Y N 0.397 120.777 120.300 0.133 0.000 2.534 198 Y HA 0.655 5.204 4.550 -0.002 0.000 0.345 198 Y C 0.156 176.094 175.900 0.063 0.000 1.031 198 Y CA -1.254 56.933 58.100 0.146 0.000 1.022 198 Y CB 1.734 40.306 38.460 0.186 0.000 1.292 198 Y HN 0.690 nan 8.280 nan 0.000 0.459 199 R N 0.655 121.294 120.500 0.231 0.000 2.808 199 R HA 0.470 4.809 4.340 -0.002 0.000 0.272 199 R C -1.701 174.711 176.300 0.187 0.000 0.995 199 R CA -1.062 55.129 56.100 0.152 0.000 0.917 199 R CB 1.385 31.752 30.300 0.112 0.000 1.217 199 R HN 0.694 nan 8.270 nan 0.000 0.471 200 Y N 2.329 122.650 120.300 0.035 0.000 2.810 200 Y HA -0.056 4.493 4.550 -0.002 0.000 0.332 200 Y C 0.236 176.184 175.900 0.079 0.000 1.243 200 Y CA 0.635 58.771 58.100 0.060 0.000 1.537 200 Y CB 0.243 38.721 38.460 0.030 0.000 1.265 200 Y HN 0.778 nan 8.280 nan 0.000 0.572 201 N N 0.000 118.384 118.700 -0.526 0.000 1.763 201 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 201 N CA 0.000 52.736 53.050 -0.523 0.000 0.885 201 N CB 0.000 38.272 38.487 -0.358 0.000 1.341 201 N HN 0.000 nan 8.380 nan 0.000 0.667