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 2ae6_1_D DATA FIRST_RESID 5 DATA SEQUENCE LTIRLVAEAD WPALHALDQI IXXXXXXXXX XXXXSLAAYQ EKXKDETIFV DATA SEQUENCE AISGQQLAGF IEVHPPTSLA AHQKQWLLSI GVSPDFQDQG IGGSLLSYIK DATA SEQUENCE DXAEISGIHK LSLRVXATNQ EAIRFYEKHG FVQEAHFKEE FYINGHYCDD DATA SEQUENCE YQYAYFI 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.846 176.870 -0.040 0.000 1.165 5 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 5 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 6 T N 5.896 120.412 114.554 -0.064 0.000 2.841 6 T HA 0.750 5.100 4.350 -0.000 0.000 0.285 6 T C -0.601 174.033 174.700 -0.110 0.000 0.991 6 T CA -0.312 61.751 62.100 -0.062 0.000 0.966 6 T CB 0.862 69.704 68.868 -0.042 0.000 0.962 6 T HN 0.412 nan 8.240 nan 0.000 0.438 7 I N 5.968 126.450 120.570 -0.146 0.000 2.362 7 I HA 0.605 4.775 4.170 -0.000 0.000 0.289 7 I C 0.211 176.167 176.117 -0.269 0.000 0.994 7 I CA -0.856 60.261 61.300 -0.304 0.000 1.158 7 I CB 1.321 38.970 38.000 -0.586 0.000 1.315 7 I HN 0.698 nan 8.210 nan 0.000 0.451 8 R N 5.551 125.962 120.500 -0.147 0.000 2.781 8 R HA 0.714 5.054 4.340 -0.000 0.000 0.269 8 R C -1.111 175.245 176.300 0.093 0.000 1.025 8 R CA -1.184 54.932 56.100 0.027 0.000 0.914 8 R CB 1.128 31.432 30.300 0.006 0.000 1.236 8 R HN 0.480 nan 8.270 nan 0.000 0.465 9 L N -0.402 120.881 121.223 0.101 0.000 2.476 9 L HA 0.404 4.744 4.340 -0.000 0.000 0.264 9 L C 0.557 177.310 176.870 -0.195 0.000 1.224 9 L CA -1.146 53.571 54.840 -0.205 0.000 0.821 9 L CB 0.214 42.081 42.059 -0.320 0.000 1.101 9 L HN 0.408 nan 8.230 nan 0.000 0.488 10 V N 1.559 121.300 119.914 -0.289 0.000 2.694 10 V HA 0.352 4.472 4.120 -0.000 0.000 0.306 10 V C 0.718 176.688 176.094 -0.207 0.000 1.054 10 V CA 0.599 62.707 62.300 -0.321 0.000 1.161 10 V CB 0.665 32.199 31.823 -0.482 0.000 0.916 10 V HN 1.036 nan 8.190 nan 0.000 0.490 11 A N 4.398 127.089 122.820 -0.214 0.000 2.330 11 A HA 0.599 4.919 4.320 -0.000 0.000 0.329 11 A C 0.600 178.180 177.584 -0.007 0.000 1.135 11 A CA -0.577 51.414 52.037 -0.077 0.000 0.817 11 A CB 0.940 19.906 19.000 -0.057 0.000 1.269 11 A HN 0.892 nan 8.150 nan 0.000 0.469 12 E N 0.347 120.643 120.200 0.159 0.000 2.510 12 E HA -0.031 4.319 4.350 -0.000 0.000 0.202 12 E C 1.248 178.025 176.600 0.295 0.000 1.072 12 E CA 0.919 57.520 56.400 0.336 0.000 0.883 12 E CB -0.038 29.773 29.700 0.186 0.000 0.818 12 E HN 0.649 nan 8.360 nan 0.000 0.548 13 A N 0.306 123.198 122.820 0.121 0.000 2.343 13 A HA 0.022 4.342 4.320 -0.000 0.000 0.223 13 A C 1.196 178.784 177.584 0.006 0.000 1.214 13 A CA -0.058 52.025 52.037 0.076 0.000 0.900 13 A CB 0.478 19.495 19.000 0.029 0.000 0.942 13 A HN 0.021 nan 8.150 nan 0.000 0.507 14 D N -1.021 119.284 120.400 -0.158 0.000 2.349 14 D HA -0.055 4.585 4.640 -0.000 0.000 0.215 14 D C 1.011 177.153 176.300 -0.264 0.000 1.016 14 D CA 0.370 54.203 54.000 -0.280 0.000 0.870 14 D CB -0.111 40.421 40.800 -0.446 0.000 0.917 14 D HN 0.711 nan 8.370 nan 0.000 0.524 15 W N 1.278 122.578 121.300 0.001 0.000 2.402 15 W HA -0.020 4.640 4.660 -0.000 0.000 0.286 15 W C -0.646 175.909 176.519 0.061 0.000 1.221 15 W CA 0.391 57.758 57.345 0.038 0.000 1.257 15 W CB -1.365 28.111 29.460 0.027 0.000 1.120 15 W HN 0.152 nan 8.180 nan 0.000 0.551 16 P HA -0.037 nan 4.420 nan 0.000 0.222 16 P C 1.341 178.686 177.300 0.074 0.000 1.153 16 P CA 2.230 65.418 63.100 0.146 0.000 0.798 16 P CB -0.120 31.640 31.700 0.100 0.000 0.796 17 A N -1.063 121.774 122.820 0.028 0.000 1.997 17 A HA 0.034 4.354 4.320 -0.000 0.000 0.212 17 A C 1.974 179.528 177.584 -0.050 0.000 1.178 17 A CA 0.530 52.556 52.037 -0.017 0.000 0.698 17 A CB -1.302 17.681 19.000 -0.028 0.000 0.842 17 A HN 0.104 nan 8.150 nan 0.000 0.458 18 L N -0.624 120.558 121.223 -0.068 0.000 2.072 18 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 18 L C 2.298 179.099 176.870 -0.116 0.000 1.079 18 L CA 2.395 57.153 54.840 -0.137 0.000 0.752 18 L CB -0.747 41.160 42.059 -0.254 0.000 0.906 18 L HN 0.653 nan 8.230 nan 0.000 0.436 19 H N -0.894 118.072 119.070 -0.173 0.000 2.387 19 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 19 H C 1.925 177.055 175.328 -0.330 0.000 1.090 19 H CA 1.067 56.808 56.048 -0.511 0.000 1.332 19 H CB 0.394 29.956 29.762 -0.335 0.000 1.386 19 H HN 0.465 nan 8.280 nan 0.000 0.516 20 A N 1.318 123.978 122.820 -0.266 0.000 1.933 20 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 20 A C 2.577 180.052 177.584 -0.181 0.000 1.175 20 A CA 1.063 52.951 52.037 -0.249 0.000 0.628 20 A CB -0.824 18.105 19.000 -0.118 0.000 0.814 20 A HN 0.504 nan 8.150 nan 0.000 0.444 21 L N -0.848 120.304 121.223 -0.118 0.000 2.141 21 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 21 L C 1.943 178.801 176.870 -0.021 0.000 1.094 21 L CA 1.705 56.529 54.840 -0.026 0.000 0.763 21 L CB -0.330 41.767 42.059 0.064 0.000 0.908 21 L HN 0.339 nan 8.230 nan 0.000 0.437 22 D N -0.530 119.803 120.400 -0.113 0.000 2.144 22 D HA -0.224 4.415 4.640 -0.000 0.000 0.199 22 D C 2.207 178.451 176.300 -0.093 0.000 0.984 22 D CA 1.094 55.045 54.000 -0.081 0.000 0.834 22 D CB 0.097 40.772 40.800 -0.209 0.000 0.955 22 D HN 0.357 nan 8.370 nan 0.000 0.465 23 Q N -0.611 119.076 119.800 -0.188 0.000 2.291 23 Q HA -0.020 4.320 4.340 -0.000 0.000 0.205 23 Q C 1.952 177.900 176.000 -0.085 0.000 0.970 23 Q CA 0.677 56.387 55.803 -0.154 0.000 0.876 23 Q CB 0.170 28.769 28.738 -0.230 0.000 0.935 23 Q HN 0.425 nan 8.270 nan 0.000 0.455 24 I N 0.176 120.706 120.570 -0.067 0.000 2.585 24 I HA -0.014 4.156 4.170 -0.000 0.000 0.254 24 I C 1.357 177.462 176.117 -0.020 0.000 1.129 24 I CA 0.140 61.417 61.300 -0.039 0.000 1.455 24 I CB -0.085 37.897 38.000 -0.031 0.000 1.111 24 I HN 0.124 nan 8.210 nan 0.000 0.433 40 L N 5.088 126.205 121.223 -0.177 0.000 2.201 40 L HA 0.337 4.677 4.340 -0.000 0.000 0.212 40 L C 2.318 179.090 176.870 -0.163 0.000 1.105 40 L CA 2.654 57.331 54.840 -0.271 0.000 0.775 40 L CB -0.669 41.390 42.059 -0.001 0.000 0.913 40 L HN 0.886 nan 8.230 nan 0.000 0.440 41 A N -0.865 121.888 122.820 -0.112 0.000 1.930 41 A HA 0.113 4.433 4.320 -0.000 0.000 0.215 41 A C 2.380 179.889 177.584 -0.124 0.000 1.176 41 A CA 1.145 53.116 52.037 -0.110 0.000 0.632 41 A CB -0.811 18.144 19.000 -0.075 0.000 0.819 41 A HN 0.475 nan 8.150 nan 0.000 0.445 42 A N -1.755 121.006 122.820 -0.100 0.000 1.968 42 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 42 A C 2.080 179.610 177.584 -0.089 0.000 1.169 42 A CA 1.443 53.432 52.037 -0.081 0.000 0.638 42 A CB -0.628 18.349 19.000 -0.038 0.000 0.812 42 A HN 0.646 nan 8.150 nan 0.000 0.446 43 Y N 0.270 120.415 120.300 -0.258 0.000 2.206 43 Y HA -0.123 4.427 4.550 -0.000 0.000 0.292 43 Y C 2.496 178.247 175.900 -0.248 0.000 1.123 43 Y CA 2.011 59.964 58.100 -0.246 0.000 1.142 43 Y CB -0.352 37.856 38.460 -0.419 0.000 1.006 43 Y HN 0.384 nan 8.280 nan 0.000 0.518 44 Q N -0.255 119.365 119.800 -0.301 0.000 2.096 44 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 44 Q C 2.071 177.712 176.000 -0.597 0.000 0.982 44 Q CA 1.969 57.381 55.803 -0.652 0.000 0.850 44 Q CB -0.132 28.254 28.738 -0.587 0.000 0.901 44 Q HN 0.387 nan 8.270 nan 0.000 0.422 45 E N 0.983 120.960 120.200 -0.372 0.000 2.106 45 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 45 E C 0.515 176.958 176.600 -0.261 0.000 0.984 45 E CA 0.765 56.997 56.400 -0.281 0.000 0.806 45 E CB 0.130 29.716 29.700 -0.190 0.000 0.750 45 E HN 0.048 nan 8.360 nan 0.000 0.458 49 D N 2.093 122.447 120.400 -0.077 0.000 2.358 49 D HA 0.059 4.699 4.640 -0.000 0.000 0.224 49 D C -0.467 175.817 176.300 -0.027 0.000 1.123 49 D CA 0.309 54.285 54.000 -0.040 0.000 0.833 49 D CB 0.536 41.312 40.800 -0.041 0.000 0.946 49 D HN 0.045 nan 8.370 nan 0.000 0.505 50 E N 0.021 120.207 120.200 -0.023 0.000 2.266 50 E HA 0.154 4.504 4.350 -0.000 0.000 0.277 50 E C -0.276 176.294 176.600 -0.050 0.000 1.018 50 E CA -0.080 56.303 56.400 -0.027 0.000 0.840 50 E CB 1.501 31.183 29.700 -0.030 0.000 1.082 50 E HN 0.025 nan 8.360 nan 0.000 0.395 51 T N 4.072 118.582 114.554 -0.073 0.000 2.776 51 T HA 0.342 4.691 4.350 -0.000 0.000 0.292 51 T C 0.390 174.963 174.700 -0.212 0.000 0.921 51 T CA 0.012 62.005 62.100 -0.178 0.000 1.038 51 T CB -0.461 68.308 68.868 -0.165 0.000 0.910 51 T HN 0.216 nan 8.240 nan 0.000 0.536 52 I N 3.443 123.820 120.570 -0.323 0.000 2.498 52 I HA 0.496 4.666 4.170 -0.000 0.000 0.290 52 I C -0.773 175.076 176.117 -0.446 0.000 1.032 52 I CA -0.983 60.181 61.300 -0.227 0.000 1.073 52 I CB 1.768 39.669 38.000 -0.165 0.000 1.251 52 I HN 0.413 nan 8.210 nan 0.000 0.426 53 F N 5.337 125.270 119.950 -0.030 0.000 2.480 53 F HA 0.639 5.166 4.527 -0.000 0.000 0.329 53 F C 0.154 175.897 175.800 -0.093 0.000 1.091 53 F CA -0.971 56.973 58.000 -0.093 0.000 0.972 53 F CB 1.928 40.850 39.000 -0.129 0.000 1.150 53 F HN 0.131 nan 8.300 nan 0.000 0.467 54 V N 0.168 120.086 119.914 0.006 0.000 2.715 54 V HA 0.941 5.061 4.120 -0.000 0.000 0.310 54 V C -0.436 175.598 176.094 -0.100 0.000 1.054 54 V CA -1.164 61.114 62.300 -0.037 0.000 0.928 54 V CB 1.273 33.029 31.823 -0.111 0.000 1.007 54 V HN 0.937 nan 8.190 nan 0.000 0.437 55 A N 5.609 128.361 122.820 -0.114 0.000 2.260 55 A HA 0.807 5.127 4.320 -0.000 0.000 0.308 55 A C -0.420 177.039 177.584 -0.207 0.000 1.254 55 A CA -0.551 51.386 52.037 -0.165 0.000 0.874 55 A CB 0.187 19.087 19.000 -0.167 0.000 1.153 55 A HN 0.745 nan 8.150 nan 0.000 0.527 56 I N 2.297 122.757 120.570 -0.184 0.000 2.362 56 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 56 I C 0.447 176.460 176.117 -0.174 0.000 0.994 56 I CA -0.078 61.109 61.300 -0.188 0.000 1.158 56 I CB 1.349 39.274 38.000 -0.125 0.000 1.315 56 I HN 0.529 nan 8.210 nan 0.000 0.451 57 S N 5.053 120.611 115.700 -0.237 0.000 2.457 57 S HA 0.547 5.017 4.470 -0.000 0.000 0.216 57 S C 0.572 175.175 174.600 0.005 0.000 1.392 57 S CA -0.124 58.013 58.200 -0.105 0.000 1.102 57 S CB -0.237 62.907 63.200 -0.094 0.000 1.114 57 S HN 1.084 nan 8.310 nan 0.000 0.484 58 G N 3.830 112.630 108.800 0.001 0.000 2.462 58 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.283 58 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.283 58 G C 0.115 175.027 174.900 0.019 0.000 1.043 58 G CA 0.562 45.676 45.100 0.023 0.000 1.300 58 G HN 0.921 nan 8.290 nan 0.000 0.518 59 Q N -1.979 117.817 119.800 -0.008 0.000 2.348 59 Q HA -0.282 4.058 4.340 -0.000 0.000 0.221 59 Q C 0.501 176.493 176.000 -0.012 0.000 0.735 59 Q CA 2.325 58.121 55.803 -0.011 0.000 1.351 59 Q CB -0.605 28.135 28.738 0.004 0.000 1.640 59 Q HN 0.951 nan 8.270 nan 0.000 0.667 60 Q N 0.350 120.136 119.800 -0.023 0.000 2.340 60 Q HA 0.540 4.880 4.340 -0.000 0.000 0.268 60 Q C -1.291 174.599 176.000 -0.185 0.000 1.031 60 Q CA -0.581 55.210 55.803 -0.020 0.000 0.804 60 Q CB 1.382 30.210 28.738 0.151 0.000 1.286 60 Q HN 0.285 nan 8.270 nan 0.000 0.448 61 L N 3.618 124.749 121.223 -0.153 0.000 2.433 61 L HA 0.258 4.598 4.340 -0.000 0.000 0.284 61 L C 0.474 177.131 176.870 -0.354 0.000 1.120 61 L CA 0.469 55.183 54.840 -0.209 0.000 0.879 61 L CB 0.498 42.488 42.059 -0.114 0.000 1.232 61 L HN 0.912 nan 8.230 nan 0.000 0.454 62 A N 3.468 125.930 122.820 -0.597 0.000 2.030 62 A HA 0.589 4.909 4.320 -0.000 0.000 0.215 62 A C 0.973 178.386 177.584 -0.284 0.000 1.164 62 A CA 0.880 52.412 52.037 -0.843 0.000 0.697 62 A CB -0.195 18.164 19.000 -1.068 0.000 0.827 62 A HN 0.756 nan 8.150 nan 0.000 0.457 63 G N -1.958 106.742 108.800 -0.166 0.000 2.495 63 G HA2 0.536 4.496 3.960 -0.000 0.000 0.294 63 G HA3 0.536 4.496 3.960 -0.000 0.000 0.294 63 G C -1.138 173.801 174.900 0.064 0.000 1.397 63 G CA -0.114 44.946 45.100 -0.066 0.000 0.790 63 G HN 1.019 nan 8.290 nan 0.000 0.486 64 F N -1.360 118.531 119.950 -0.098 0.000 2.678 64 F HA 0.853 5.380 4.527 -0.000 0.000 0.308 64 F C -1.713 174.069 175.800 -0.030 0.000 1.118 64 F CA -1.400 56.557 58.000 -0.072 0.000 0.959 64 F CB 1.691 40.646 39.000 -0.076 0.000 1.305 64 F HN 0.603 nan 8.300 nan 0.000 0.443 65 I N 2.183 122.817 120.570 0.107 0.000 2.582 65 I HA 0.456 4.626 4.170 -0.000 0.000 0.292 65 I C -1.446 174.810 176.117 0.232 0.000 1.066 65 I CA -0.366 60.971 61.300 0.060 0.000 1.053 65 I CB 1.650 39.684 38.000 0.058 0.000 1.241 65 I HN 0.825 nan 8.210 nan 0.000 0.421 66 E N 7.022 127.332 120.200 0.184 0.000 2.238 66 E HA 0.594 4.944 4.350 -0.000 0.000 0.267 66 E C -1.789 174.822 176.600 0.019 0.000 0.887 66 E CA -0.581 55.910 56.400 0.151 0.000 0.769 66 E CB 2.341 32.186 29.700 0.242 0.000 1.187 66 E HN 0.440 nan 8.360 nan 0.000 0.416 67 V N 1.933 121.776 119.914 -0.119 0.000 2.760 67 V HA 0.707 4.827 4.120 -0.000 0.000 0.309 67 V C -0.839 175.077 176.094 -0.297 0.000 1.077 67 V CA -0.713 61.364 62.300 -0.372 0.000 0.910 67 V CB 1.844 33.097 31.823 -0.950 0.000 1.008 67 V HN 0.818 nan 8.190 nan 0.000 0.424 68 H N 1.540 120.517 119.070 -0.154 0.000 3.016 68 H HA 0.692 5.248 4.556 -0.000 0.000 0.362 68 H C -3.377 172.070 175.328 0.200 0.000 1.233 68 H CA -2.265 53.792 56.048 0.015 0.000 1.124 68 H CB 1.765 31.543 29.762 0.026 0.000 1.850 68 H HN 0.421 nan 8.280 nan 0.000 0.549 69 P HA 0.009 nan 4.420 nan 0.000 0.268 69 P C -1.703 175.689 177.300 0.154 0.000 1.208 69 P CA -0.817 62.433 63.100 0.250 0.000 0.777 69 P CB 0.673 32.521 31.700 0.247 0.000 0.875 70 P HA -0.064 nan 4.420 nan 0.000 0.220 70 P C 0.301 177.627 177.300 0.043 0.000 1.152 70 P CA 1.527 64.584 63.100 -0.072 0.000 0.812 70 P CB 0.075 31.584 31.700 -0.317 0.000 0.792 71 T N -5.448 109.151 114.554 0.074 0.000 2.838 71 T HA 0.404 4.754 4.350 -0.000 0.000 0.292 71 T C 0.843 175.671 174.700 0.214 0.000 1.113 71 T CA -0.481 61.745 62.100 0.211 0.000 1.008 71 T CB 1.092 70.167 68.868 0.345 0.000 1.259 71 T HN -0.299 nan 8.240 nan 0.000 0.520 72 S N -0.069 115.731 115.700 0.166 0.000 2.603 72 S HA 0.139 4.609 4.470 -0.000 0.000 0.229 72 S C 0.651 175.325 174.600 0.124 0.000 0.972 72 S CA -0.129 58.149 58.200 0.129 0.000 0.935 72 S CB -0.694 62.559 63.200 0.089 0.000 0.769 72 S HN 0.461 nan 8.310 nan 0.000 0.536 73 L N 1.817 123.130 121.223 0.150 0.000 2.499 73 L HA 0.134 4.474 4.340 -0.000 0.000 0.273 73 L C 1.455 178.382 176.870 0.095 0.000 1.195 73 L CA -0.067 54.827 54.840 0.090 0.000 0.882 73 L CB -0.264 41.806 42.059 0.018 0.000 1.133 73 L HN 0.137 nan 8.230 nan 0.000 0.483 74 A N 4.500 127.354 122.820 0.056 0.000 1.917 74 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 74 A C 2.108 179.722 177.584 0.049 0.000 1.182 74 A CA 1.861 53.929 52.037 0.052 0.000 0.633 74 A CB -0.739 18.279 19.000 0.030 0.000 0.819 74 A HN 0.880 nan 8.150 nan 0.000 0.448 75 A N -2.018 120.809 122.820 0.012 0.000 2.172 75 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 75 A C 1.677 179.284 177.584 0.038 0.000 1.154 75 A CA 1.376 53.406 52.037 -0.012 0.000 0.701 75 A CB -0.827 18.131 19.000 -0.070 0.000 0.789 75 A HN 0.780 nan 8.150 nan 0.000 0.465 76 H N -1.652 117.447 119.070 0.048 0.000 2.551 76 H HA 0.108 4.664 4.556 -0.000 0.000 0.271 76 H C 1.236 176.605 175.328 0.068 0.000 0.984 76 H CA -0.158 55.928 56.048 0.064 0.000 1.164 76 H CB 0.459 30.270 29.762 0.083 0.000 1.437 76 H HN 0.359 nan 8.280 nan 0.000 0.550 77 Q N 0.362 120.264 119.800 0.170 0.000 2.472 77 Q HA -0.025 4.315 4.340 -0.000 0.000 0.208 77 Q C 0.750 176.776 176.000 0.044 0.000 0.958 77 Q CA 0.625 56.499 55.803 0.119 0.000 0.932 77 Q CB 0.317 29.113 28.738 0.097 0.000 1.007 77 Q HN 0.381 nan 8.270 nan 0.000 0.508 78 K N 0.570 120.989 120.400 0.032 0.000 2.500 78 K HA 0.151 4.471 4.320 -0.000 0.000 0.206 78 K C 0.189 176.761 176.600 -0.045 0.000 1.034 78 K CA -0.029 56.237 56.287 -0.035 0.000 1.179 78 K CB 0.643 33.137 32.500 -0.011 0.000 0.884 78 K HN 0.187 nan 8.250 nan 0.000 0.493 79 Q N 0.103 119.889 119.800 -0.023 0.000 2.347 79 Q HA 0.270 4.609 4.340 -0.000 0.000 0.271 79 Q C -1.607 174.437 176.000 0.074 0.000 1.064 79 Q CA -0.729 55.073 55.803 -0.003 0.000 0.800 79 Q CB 1.639 30.405 28.738 0.047 0.000 1.304 79 Q HN 0.009 nan 8.270 nan 0.000 0.438 80 W N 4.166 125.463 121.300 -0.005 0.000 2.475 80 W HA 0.435 5.095 4.660 -0.000 0.000 0.317 80 W C -0.698 175.777 176.519 -0.075 0.000 1.046 80 W CA -1.053 56.275 57.345 -0.028 0.000 1.215 80 W CB 1.097 30.570 29.460 0.021 0.000 1.335 80 W HN 0.566 nan 8.180 nan 0.000 0.471 81 L N 6.223 127.465 121.223 0.031 0.000 2.360 81 L HA 0.247 4.587 4.340 -0.000 0.000 0.276 81 L C -0.183 176.602 176.870 -0.142 0.000 1.121 81 L CA -0.575 54.192 54.840 -0.121 0.000 0.845 81 L CB 0.383 42.244 42.059 -0.330 0.000 1.143 81 L HN 0.278 nan 8.230 nan 0.000 0.452 82 L N 2.812 124.021 121.223 -0.023 0.000 2.334 82 L HA 0.740 5.079 4.340 -0.000 0.000 0.273 82 L C -0.270 176.598 176.870 -0.003 0.000 1.013 82 L CA -0.303 54.537 54.840 0.000 0.000 0.816 82 L CB 1.806 43.922 42.059 0.095 0.000 1.278 82 L HN 0.422 nan 8.230 nan 0.000 0.431 83 S N 2.458 118.170 115.700 0.019 0.000 2.614 83 S HA 0.771 5.241 4.470 -0.000 0.000 0.288 83 S C -0.945 173.607 174.600 -0.080 0.000 1.137 83 S CA -0.493 57.718 58.200 0.018 0.000 0.992 83 S CB 0.601 63.861 63.200 0.100 0.000 1.026 83 S HN 0.641 nan 8.310 nan 0.000 0.486 84 I N 3.758 124.229 120.570 -0.165 0.000 2.404 84 I HA 0.621 4.791 4.170 -0.000 0.000 0.293 84 I C 0.606 176.370 176.117 -0.588 0.000 0.992 84 I CA -0.624 60.446 61.300 -0.384 0.000 1.149 84 I CB 2.087 39.934 38.000 -0.256 0.000 1.315 84 I HN 0.778 nan 8.210 nan 0.000 0.446 85 G N 5.167 113.309 108.800 -1.096 0.000 2.566 85 G HA2 0.677 4.637 3.960 -0.000 0.000 0.311 85 G HA3 0.677 4.637 3.960 -0.000 0.000 0.311 85 G C -1.439 173.167 174.900 -0.489 0.000 1.322 85 G CA -0.382 44.234 45.100 -0.807 0.000 0.969 85 G HN 0.331 nan 8.290 nan 0.000 0.490 86 V N 0.904 120.676 119.914 -0.238 0.000 2.656 86 V HA 0.529 4.648 4.120 -0.000 0.000 0.307 86 V C 0.563 176.643 176.094 -0.023 0.000 1.051 86 V CA -0.856 61.364 62.300 -0.132 0.000 0.893 86 V CB 1.871 33.595 31.823 -0.165 0.000 0.999 86 V HN 0.809 nan 8.190 nan 0.000 0.426 87 S N 4.599 120.329 115.700 0.050 0.000 2.562 87 S HA 0.192 4.662 4.470 -0.000 0.000 0.281 87 S C -1.375 173.286 174.600 0.101 0.000 1.333 87 S CA -0.736 57.537 58.200 0.121 0.000 1.052 87 S CB 1.144 64.505 63.200 0.267 0.000 0.884 87 S HN 0.637 nan 8.310 nan 0.000 0.506 88 P HA -0.085 nan 4.420 nan 0.000 0.216 88 P C 0.607 177.902 177.300 -0.008 0.000 1.150 88 P CA 1.036 64.143 63.100 0.011 0.000 0.837 88 P CB 0.064 31.762 31.700 -0.004 0.000 0.786 89 D N -1.327 119.069 120.400 -0.006 0.000 2.178 89 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 89 D C 0.815 176.940 176.300 -0.293 0.000 0.974 89 D CA 1.067 54.965 54.000 -0.171 0.000 0.841 89 D CB -0.622 40.026 40.800 -0.254 0.000 0.953 89 D HN 0.269 nan 8.370 nan 0.000 0.478 90 F N 1.321 121.251 119.950 -0.035 0.000 2.916 90 F HA 0.185 4.712 4.527 -0.000 0.000 0.294 90 F C 1.142 176.914 175.800 -0.045 0.000 1.189 90 F CA -0.453 57.526 58.000 -0.036 0.000 1.369 90 F CB 0.030 39.009 39.000 -0.035 0.000 0.961 90 F HN -0.331 nan 8.300 nan 0.000 0.508 91 Q N 0.337 120.169 119.800 0.054 0.000 2.471 91 Q HA -0.011 4.329 4.340 -0.000 0.000 0.223 91 Q C 0.796 176.805 176.000 0.016 0.000 1.045 91 Q CA 0.422 56.234 55.803 0.015 0.000 0.956 91 Q CB 0.409 29.136 28.738 -0.018 0.000 1.249 91 Q HN 0.391 nan 8.270 nan 0.000 0.549 92 D N 0.140 120.543 120.400 0.006 0.000 3.068 92 D HA -0.222 4.418 4.640 -0.000 0.000 0.219 92 D C 0.310 176.628 176.300 0.031 0.000 1.175 92 D CA 1.208 55.216 54.000 0.014 0.000 0.942 92 D CB -0.336 40.465 40.800 0.002 0.000 1.127 92 D HN 0.565 nan 8.370 nan 0.000 0.404 93 Q N -0.593 119.237 119.800 0.050 0.000 2.320 93 Q HA 0.297 4.637 4.340 -0.000 0.000 0.201 93 Q C 1.511 177.545 176.000 0.057 0.000 0.910 93 Q CA 0.535 56.378 55.803 0.067 0.000 0.946 93 Q CB 0.549 29.364 28.738 0.128 0.000 1.062 93 Q HN 0.424 nan 8.270 nan 0.000 0.503 94 G N 1.363 110.195 108.800 0.053 0.000 2.179 94 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 94 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 94 G C 0.743 175.667 174.900 0.040 0.000 1.010 94 G CA 0.328 45.466 45.100 0.064 0.000 0.736 94 G HN 0.367 nan 8.290 nan 0.000 0.513 95 I N 0.741 121.319 120.570 0.013 0.000 2.179 95 I HA -0.105 4.065 4.170 -0.000 0.000 0.242 95 I C 2.998 179.082 176.117 -0.055 0.000 1.088 95 I CA 1.982 63.262 61.300 -0.033 0.000 1.357 95 I CB -1.689 36.277 38.000 -0.055 0.000 1.051 95 I HN 0.277 nan 8.210 nan 0.000 0.409 96 G N 1.179 109.937 108.800 -0.070 0.000 2.491 96 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 96 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 96 G C 1.746 176.698 174.900 0.088 0.000 1.180 96 G CA 1.063 46.102 45.100 -0.102 0.000 0.774 96 G HN 0.482 nan 8.290 nan 0.000 0.562 97 G N 0.107 108.967 108.800 0.100 0.000 2.432 97 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.219 97 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.219 97 G C 2.104 176.959 174.900 -0.075 0.000 1.135 97 G CA 1.440 46.465 45.100 -0.126 0.000 0.767 97 G HN 0.450 nan 8.290 nan 0.000 0.550 98 S N 0.110 115.800 115.700 -0.016 0.000 2.395 98 S HA 0.016 4.486 4.470 -0.000 0.000 0.225 98 S C 2.202 176.808 174.600 0.009 0.000 1.027 98 S CA 0.332 58.531 58.200 -0.002 0.000 0.965 98 S CB -0.131 63.063 63.200 -0.010 0.000 0.812 98 S HN 0.145 nan 8.310 nan 0.000 0.482 99 L N 1.761 122.972 121.223 -0.021 0.000 2.017 99 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 99 L C 2.164 179.063 176.870 0.047 0.000 1.073 99 L CA 1.467 56.302 54.840 -0.009 0.000 0.745 99 L CB -1.259 40.767 42.059 -0.054 0.000 0.894 99 L HN 0.300 nan 8.230 nan 0.000 0.432 100 L N -1.385 119.843 121.223 0.008 0.000 1.970 100 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 100 L C 2.742 179.605 176.870 -0.011 0.000 1.071 100 L CA 1.824 56.666 54.840 0.003 0.000 0.751 100 L CB -0.520 41.469 42.059 -0.117 0.000 0.889 100 L HN 0.352 nan 8.230 nan 0.000 0.432 101 S N -1.167 114.513 115.700 -0.034 0.000 2.387 101 S HA -0.307 4.163 4.470 -0.000 0.000 0.230 101 S C 2.005 176.609 174.600 0.005 0.000 1.035 101 S CA 1.639 59.827 58.200 -0.020 0.000 1.014 101 S CB -0.467 62.733 63.200 0.000 0.000 0.836 101 S HN 0.491 nan 8.310 nan 0.000 0.466 102 Y N 0.701 120.950 120.300 -0.086 0.000 2.181 102 Y HA -0.028 4.522 4.550 -0.000 0.000 0.288 102 Y C 2.017 177.828 175.900 -0.148 0.000 1.146 102 Y CA 1.677 59.704 58.100 -0.123 0.000 1.164 102 Y CB -0.361 38.004 38.460 -0.159 0.000 0.982 102 Y HN 0.334 nan 8.280 nan 0.000 0.515 103 I N 0.491 121.060 120.570 -0.001 0.000 2.617 103 I HA -0.173 3.997 4.170 -0.000 0.000 0.256 103 I C 2.080 178.228 176.117 0.052 0.000 1.167 103 I CA 1.230 62.531 61.300 0.003 0.000 1.469 103 I CB -0.400 37.674 38.000 0.124 0.000 1.098 103 I HN 0.101 nan 8.210 nan 0.000 0.436 104 K N 0.307 120.706 120.400 -0.001 0.000 2.032 104 K HA -0.128 4.191 4.320 -0.000 0.000 0.209 104 K C 0.686 177.265 176.600 -0.036 0.000 1.048 104 K CA 1.026 57.307 56.287 -0.010 0.000 0.927 104 K CB -0.309 32.143 32.500 -0.080 0.000 0.712 104 K HN 0.321 nan 8.250 nan 0.000 0.441 108 E N 0.126 120.273 120.200 -0.088 0.000 2.147 108 E HA -0.249 4.101 4.350 -0.000 0.000 0.199 108 E C 1.772 178.339 176.600 -0.055 0.000 1.005 108 E CA 2.120 58.483 56.400 -0.062 0.000 0.810 108 E CB -0.183 29.493 29.700 -0.040 0.000 0.736 108 E HN 0.870 nan 8.360 nan 0.000 0.460 109 I N -2.543 117.999 120.570 -0.048 0.000 3.265 109 I HA 0.047 4.217 4.170 -0.000 0.000 0.282 109 I C 1.772 177.883 176.117 -0.011 0.000 1.207 109 I CA 0.667 61.955 61.300 -0.020 0.000 1.449 109 I CB 0.354 38.352 38.000 -0.005 0.000 1.121 109 I HN -0.244 nan 8.210 nan 0.000 0.442 110 S N 1.242 116.924 115.700 -0.029 0.000 2.555 110 S HA 0.246 4.716 4.470 -0.000 0.000 0.230 110 S C 1.689 176.223 174.600 -0.109 0.000 0.978 110 S CA 0.754 58.935 58.200 -0.031 0.000 0.934 110 S CB -0.708 62.477 63.200 -0.024 0.000 0.766 110 S HN 0.956 nan 8.310 nan 0.000 0.533 111 G N 1.428 110.155 108.800 -0.120 0.000 2.143 111 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 111 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 111 G C -0.020 174.785 174.900 -0.159 0.000 0.991 111 G CA -0.333 44.706 45.100 -0.103 0.000 0.689 111 G HN 0.419 nan 8.290 nan 0.000 0.522 112 I N 0.577 120.964 120.570 -0.305 0.000 2.416 112 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 112 I C 1.340 177.358 176.117 -0.165 0.000 1.051 112 I CA 0.024 61.092 61.300 -0.388 0.000 1.375 112 I CB 1.087 38.534 38.000 -0.922 0.000 1.407 112 I HN 0.288 nan 8.210 nan 0.000 0.516 113 H N 6.127 125.094 119.070 -0.173 0.000 2.516 113 H HA 0.237 4.793 4.556 -0.000 0.000 0.284 113 H C 0.327 175.606 175.328 -0.082 0.000 0.999 113 H CA 0.833 56.832 56.048 -0.082 0.000 1.303 113 H CB 0.639 30.382 29.762 -0.032 0.000 1.452 113 H HN 0.572 nan 8.280 nan 0.000 0.530 114 K N 0.442 120.779 120.400 -0.105 0.000 2.501 114 K HA 0.347 4.667 4.320 -0.000 0.000 0.252 114 K C -2.001 174.515 176.600 -0.140 0.000 0.934 114 K CA -0.908 55.235 56.287 -0.240 0.000 0.797 114 K CB 1.458 33.865 32.500 -0.155 0.000 1.270 114 K HN 0.025 nan 8.250 nan 0.000 0.431 115 L N 2.441 123.566 121.223 -0.163 0.000 2.334 115 L HA 0.567 4.907 4.340 -0.000 0.000 0.276 115 L C -0.559 176.333 176.870 0.037 0.000 1.014 115 L CA -0.005 54.861 54.840 0.044 0.000 0.815 115 L CB 1.629 43.776 42.059 0.147 0.000 1.268 115 L HN 0.864 nan 8.230 nan 0.000 0.428 116 S N 3.484 119.277 115.700 0.154 0.000 2.607 116 S HA 0.962 5.432 4.470 -0.000 0.000 0.273 116 S C -1.019 173.657 174.600 0.128 0.000 1.148 116 S CA -0.786 57.514 58.200 0.166 0.000 0.833 116 S CB 1.993 65.238 63.200 0.075 0.000 1.130 116 S HN 0.809 nan 8.310 nan 0.000 0.470 117 L N -1.253 120.028 121.223 0.097 0.000 2.838 117 L HA 0.726 5.066 4.340 -0.000 0.000 0.266 117 L C -1.694 175.242 176.870 0.110 0.000 1.040 117 L CA -1.228 53.625 54.840 0.021 0.000 0.906 117 L CB 1.734 43.700 42.059 -0.156 0.000 1.501 117 L HN 0.778 nan 8.230 nan 0.000 0.407 118 R N 1.071 121.655 120.500 0.139 0.000 2.532 118 R HA 0.849 5.189 4.340 -0.000 0.000 0.295 118 R C -0.706 175.720 176.300 0.211 0.000 0.968 118 R CA -0.556 55.694 56.100 0.251 0.000 0.916 118 R CB 2.184 32.663 30.300 0.298 0.000 1.124 118 R HN 0.659 nan 8.270 nan 0.000 0.463 122 T N -1.431 113.211 114.554 0.146 0.000 3.088 122 T HA 0.075 4.425 4.350 -0.000 0.000 0.259 122 T C 0.713 175.477 174.700 0.105 0.000 1.122 122 T CA 1.063 63.235 62.100 0.120 0.000 1.095 122 T CB -0.370 68.558 68.868 0.100 0.000 0.930 122 T HN 0.233 nan 8.240 nan 0.000 0.508 123 N N 2.088 120.859 118.700 0.118 0.000 3.245 123 N HA 0.093 4.833 4.740 -0.000 0.000 0.296 123 N C 1.230 176.792 175.510 0.088 0.000 1.254 123 N CA -0.241 52.862 53.050 0.089 0.000 1.190 123 N CB 0.110 38.647 38.487 0.083 0.000 1.460 123 N HN 0.233 nan 8.380 nan 0.000 0.538 124 Q N 0.589 120.434 119.800 0.076 0.000 2.152 124 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 124 Q C 1.431 177.453 176.000 0.036 0.000 0.985 124 Q CA 1.462 57.301 55.803 0.061 0.000 0.863 124 Q CB 0.030 28.799 28.738 0.051 0.000 0.904 124 Q HN 0.835 nan 8.270 nan 0.000 0.422 125 E N -0.370 119.844 120.200 0.024 0.000 2.158 125 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 125 E C 1.859 178.462 176.600 0.005 0.000 0.982 125 E CA 0.883 57.287 56.400 0.007 0.000 0.823 125 E CB -0.122 29.571 29.700 -0.011 0.000 0.766 125 E HN 0.189 nan 8.360 nan 0.000 0.468 126 A N 1.561 124.386 122.820 0.008 0.000 1.898 126 A HA -0.062 4.257 4.320 -0.000 0.000 0.216 126 A C 2.222 179.859 177.584 0.088 0.000 1.181 126 A CA 1.191 53.249 52.037 0.035 0.000 0.620 126 A CB -0.590 18.463 19.000 0.089 0.000 0.819 126 A HN 0.313 nan 8.150 nan 0.000 0.442 127 I N -0.903 119.681 120.570 0.023 0.000 2.226 127 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 127 I C 2.663 178.709 176.117 -0.119 0.000 1.100 127 I CA 1.155 62.380 61.300 -0.126 0.000 1.374 127 I CB -0.243 37.711 38.000 -0.078 0.000 1.057 127 I HN 0.136 nan 8.210 nan 0.000 0.413 128 R N 0.414 120.894 120.500 -0.034 0.000 2.081 128 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 128 R C 2.078 178.354 176.300 -0.039 0.000 1.131 128 R CA 1.382 57.466 56.100 -0.027 0.000 0.960 128 R CB -1.425 28.874 30.300 -0.002 0.000 0.856 128 R HN 0.323 nan 8.270 nan 0.000 0.436 129 F N 0.117 119.960 119.950 -0.179 0.000 2.069 129 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 129 F C 1.801 177.457 175.800 -0.240 0.000 1.113 129 F CA 1.596 59.454 58.000 -0.237 0.000 1.214 129 F CB -0.519 38.236 39.000 -0.408 0.000 0.978 129 F HN 0.024 nan 8.300 nan 0.000 0.474 130 Y N 0.429 120.633 120.300 -0.160 0.000 2.242 130 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 130 Y C 2.523 178.346 175.900 -0.127 0.000 1.137 130 Y CA 1.593 59.466 58.100 -0.378 0.000 1.181 130 Y CB -0.568 37.522 38.460 -0.617 0.000 0.989 130 Y HN 0.152 nan 8.280 nan 0.000 0.527 131 E N 0.391 120.581 120.200 -0.017 0.000 2.077 131 E HA -0.261 4.088 4.350 -0.000 0.000 0.193 131 E C 2.121 178.719 176.600 -0.003 0.000 0.989 131 E CA 1.251 57.690 56.400 0.064 0.000 0.800 131 E CB -0.120 29.593 29.700 0.021 0.000 0.746 131 E HN 0.345 nan 8.360 nan 0.000 0.452 132 K N 0.505 120.808 120.400 -0.161 0.000 2.103 132 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 132 K C 0.913 177.243 176.600 -0.449 0.000 1.048 132 K CA 1.480 57.567 56.287 -0.332 0.000 0.930 132 K CB -0.076 32.131 32.500 -0.488 0.000 0.716 132 K HN 0.222 nan 8.250 nan 0.000 0.444 133 H N -1.453 117.504 119.070 -0.189 0.000 2.610 133 H HA 0.230 4.786 4.556 -0.000 0.000 0.302 133 H C 0.659 176.085 175.328 0.164 0.000 1.063 133 H CA 0.459 56.446 56.048 -0.102 0.000 1.159 133 H CB 0.764 30.341 29.762 -0.309 0.000 1.427 133 H HN 0.545 nan 8.280 nan 0.000 0.553 134 G N -0.237 108.736 108.800 0.288 0.000 2.176 134 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 134 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 134 G C -0.072 175.113 174.900 0.475 0.000 0.979 134 G CA -0.459 44.861 45.100 0.367 0.000 0.641 134 G HN 0.221 nan 8.290 nan 0.000 0.530 135 F N 0.743 120.897 119.950 0.339 0.000 2.429 135 F HA 0.535 5.062 4.527 -0.000 0.000 0.348 135 F C 1.050 177.084 175.800 0.390 0.000 1.109 135 F CA -0.187 58.046 58.000 0.388 0.000 1.232 135 F CB 1.419 40.657 39.000 0.397 0.000 1.157 135 F HN 0.339 nan 8.300 nan 0.000 0.564 136 V N 0.723 120.906 119.914 0.449 0.000 2.815 136 V HA 0.504 4.623 4.120 -0.000 0.000 0.314 136 V C -0.518 175.553 176.094 -0.038 0.000 1.064 136 V CA -1.187 61.261 62.300 0.247 0.000 0.952 136 V CB 1.587 33.501 31.823 0.151 0.000 1.020 136 V HN 0.764 nan 8.190 nan 0.000 0.439 137 Q N 1.153 120.733 119.800 -0.367 0.000 2.304 137 Q HA 0.276 4.616 4.340 -0.000 0.000 0.260 137 Q C 0.336 176.166 176.000 -0.283 0.000 0.965 137 Q CA 0.048 55.420 55.803 -0.719 0.000 0.898 137 Q CB 1.084 29.412 28.738 -0.685 0.000 1.196 137 Q HN 0.925 nan 8.270 nan 0.000 0.402 138 E N 1.716 121.781 120.200 -0.226 0.000 2.399 138 E HA 0.236 4.586 4.350 -0.000 0.000 0.205 138 E C -0.688 175.844 176.600 -0.113 0.000 0.906 138 E CA 0.076 56.428 56.400 -0.080 0.000 0.998 138 E CB 1.198 30.907 29.700 0.015 0.000 1.002 138 E HN 0.593 nan 8.360 nan 0.000 0.501 139 A N 0.913 123.616 122.820 -0.194 0.000 2.515 139 A HA 0.486 4.806 4.320 -0.000 0.000 0.298 139 A C -1.614 175.821 177.584 -0.247 0.000 1.059 139 A CA -0.589 51.222 52.037 -0.377 0.000 0.698 139 A CB 1.304 19.819 19.000 -0.808 0.000 1.289 139 A HN 0.157 nan 8.150 nan 0.000 0.404 140 H N 1.947 120.798 119.070 -0.365 0.000 2.866 140 H HA 0.528 5.084 4.556 -0.000 0.000 0.287 140 H C -1.861 173.279 175.328 -0.313 0.000 1.106 140 H CA -1.553 54.390 56.048 -0.174 0.000 1.396 140 H CB -0.117 29.678 29.762 0.056 0.000 1.469 140 H HN 0.408 nan 8.280 nan 0.000 0.500 141 F N 4.222 124.261 119.950 0.149 0.000 2.413 141 F HA 0.311 4.838 4.527 -0.000 0.000 0.359 141 F C 0.943 176.708 175.800 -0.057 0.000 1.122 141 F CA -0.570 57.422 58.000 -0.012 0.000 1.160 141 F CB 0.668 39.625 39.000 -0.072 0.000 1.146 141 F HN 0.139 nan 8.300 nan 0.000 0.514 142 K N 2.784 123.186 120.400 0.003 0.000 2.174 142 K HA 0.186 4.506 4.320 -0.000 0.000 0.275 142 K C 0.187 176.779 176.600 -0.014 0.000 1.015 142 K CA -0.632 55.622 56.287 -0.056 0.000 0.933 142 K CB 0.649 33.051 32.500 -0.163 0.000 1.025 142 K HN 0.636 nan 8.250 nan 0.000 0.463 143 E N 1.311 121.530 120.200 0.032 0.000 2.228 143 E HA -0.281 4.069 4.350 -0.000 0.000 0.213 143 E C 0.263 176.904 176.600 0.069 0.000 1.282 143 E CA 0.478 56.921 56.400 0.071 0.000 0.707 143 E CB -0.719 28.921 29.700 -0.100 0.000 1.150 143 E HN 0.609 nan 8.360 nan 0.000 0.362 144 E N 0.018 120.224 120.200 0.009 0.000 2.127 144 E HA 0.097 4.446 4.350 -0.000 0.000 0.191 144 E C -0.064 176.321 176.600 -0.359 0.000 0.964 144 E CA 0.837 57.081 56.400 -0.260 0.000 0.832 144 E CB 0.417 29.842 29.700 -0.458 0.000 0.790 144 E HN 0.319 nan 8.360 nan 0.000 0.465 145 F N 0.761 120.800 119.950 0.150 0.000 2.426 145 F HA 0.279 4.806 4.527 -0.000 0.000 0.348 145 F C -0.728 175.092 175.800 0.034 0.000 1.124 145 F CA -1.370 56.682 58.000 0.086 0.000 1.008 145 F CB 1.062 40.075 39.000 0.022 0.000 1.139 145 F HN -0.080 nan 8.300 nan 0.000 0.452 146 Y N 5.763 126.085 120.300 0.037 0.000 2.486 146 Y HA 0.424 4.974 4.550 -0.000 0.000 0.348 146 Y C -0.675 175.074 175.900 -0.253 0.000 1.000 146 Y CA -0.734 57.169 58.100 -0.328 0.000 1.253 146 Y CB 0.165 38.420 38.460 -0.342 0.000 1.140 146 Y HN 0.274 nan 8.280 nan 0.000 0.526 147 I N 6.759 126.835 120.570 -0.824 0.000 2.439 147 I HA 0.117 4.287 4.170 -0.000 0.000 0.283 147 I C 0.261 175.929 176.117 -0.749 0.000 1.023 147 I CA -0.687 60.218 61.300 -0.658 0.000 1.100 147 I CB 1.256 38.948 38.000 -0.513 0.000 1.238 147 I HN 0.828 nan 8.210 nan 0.000 0.445 148 N N 4.832 123.216 118.700 -0.527 0.000 2.689 148 N HA -0.255 4.485 4.740 -0.000 0.000 0.263 148 N C 1.108 176.421 175.510 -0.328 0.000 0.987 148 N CA 0.836 53.699 53.050 -0.312 0.000 0.782 148 N CB -0.210 38.221 38.487 -0.093 0.000 0.903 148 N HN 1.188 nan 8.380 nan 0.000 0.547 149 G N -0.364 107.996 108.800 -0.733 0.000 2.195 149 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.246 149 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.246 149 G C -0.181 174.595 174.900 -0.207 0.000 0.984 149 G CA 0.886 45.806 45.100 -0.299 0.000 0.633 149 G HN 1.113 nan 8.290 nan 0.000 0.525 150 H N -1.921 116.858 119.070 -0.486 0.000 2.690 150 H HA 0.762 5.318 4.556 -0.000 0.000 0.368 150 H C -0.941 174.215 175.328 -0.287 0.000 1.150 150 H CA -1.510 54.404 56.048 -0.224 0.000 1.174 150 H CB 1.080 30.796 29.762 -0.078 0.000 1.684 150 H HN 0.154 nan 8.280 nan 0.000 0.538 151 Y N 0.910 121.232 120.300 0.035 0.000 2.342 151 Y HA 0.492 5.042 4.550 -0.000 0.000 0.334 151 Y C -0.250 175.689 175.900 0.064 0.000 1.067 151 Y CA -0.601 57.523 58.100 0.039 0.000 1.128 151 Y CB 1.519 40.044 38.460 0.107 0.000 1.200 151 Y HN 0.691 nan 8.280 nan 0.000 0.464 152 C N 2.694 122.119 119.300 0.208 0.000 2.455 152 C HA 0.401 4.861 4.460 -0.000 0.000 0.320 152 C C -0.538 174.570 174.990 0.196 0.000 1.226 152 C CA -1.191 57.943 59.018 0.193 0.000 1.569 152 C CB 1.075 28.909 27.740 0.157 0.000 2.200 152 C HN 0.712 nan 8.230 nan 0.000 0.491 153 D N 1.500 121.993 120.400 0.156 0.000 2.339 153 D HA 0.469 5.109 4.640 -0.000 0.000 0.245 153 D C -0.455 175.888 176.300 0.072 0.000 1.115 153 D CA 0.472 54.534 54.000 0.103 0.000 0.917 153 D CB 0.784 41.650 40.800 0.110 0.000 1.192 153 D HN 0.591 nan 8.370 nan 0.000 0.428 154 D N -0.680 119.755 120.400 0.059 0.000 2.645 154 D HA 0.379 5.018 4.640 -0.000 0.000 0.228 154 D C -1.496 174.798 176.300 -0.010 0.000 1.148 154 D CA -0.503 53.594 54.000 0.162 0.000 0.860 154 D CB 0.933 41.993 40.800 0.433 0.000 1.548 154 D HN 0.229 nan 8.370 nan 0.000 0.460 155 Y N 0.211 120.697 120.300 0.310 0.000 2.524 155 Y HA 0.446 4.996 4.550 -0.000 0.000 0.344 155 Y C 0.039 176.085 175.900 0.244 0.000 1.012 155 Y CA -0.979 57.223 58.100 0.169 0.000 1.068 155 Y CB 2.032 40.614 38.460 0.204 0.000 1.249 155 Y HN 0.198 nan 8.280 nan 0.000 0.468 156 Q N 1.427 121.373 119.800 0.244 0.000 2.316 156 Q HA 0.437 4.776 4.340 -0.000 0.000 0.264 156 Q C -2.063 173.979 176.000 0.070 0.000 0.987 156 Q CA -0.671 55.279 55.803 0.245 0.000 0.852 156 Q CB 1.174 30.057 28.738 0.242 0.000 1.287 156 Q HN 0.677 nan 8.270 nan 0.000 0.448 157 Y N 0.908 121.295 120.300 0.145 0.000 2.429 157 Y HA 0.746 5.296 4.550 -0.000 0.000 0.342 157 Y C -0.261 175.799 175.900 0.268 0.000 1.004 157 Y CA -0.532 57.684 58.100 0.193 0.000 1.075 157 Y CB 2.383 40.941 38.460 0.163 0.000 1.214 157 Y HN 0.701 nan 8.280 nan 0.000 0.455 158 A N 2.679 125.695 122.820 0.327 0.000 2.435 158 A HA 0.669 4.989 4.320 -0.000 0.000 0.304 158 A C -2.378 174.980 177.584 -0.376 0.000 1.064 158 A CA -0.669 51.347 52.037 -0.035 0.000 0.727 158 A CB 1.027 19.863 19.000 -0.273 0.000 1.284 158 A HN 0.685 nan 8.150 nan 0.000 0.415 159 Y N 1.009 120.695 120.300 -1.022 0.000 2.376 159 Y HA 0.674 5.224 4.550 -0.000 0.000 0.340 159 Y C -1.550 173.827 175.900 -0.871 0.000 0.965 159 Y CA -1.132 56.336 58.100 -1.054 0.000 1.078 159 Y CB 1.345 38.854 38.460 -1.586 0.000 1.193 159 Y HN 0.527 nan 8.280 nan 0.000 0.452 160 F N 7.106 126.489 119.950 -0.945 0.000 2.361 160 F HA 0.336 4.863 4.527 -0.000 0.000 0.364 160 F C 0.182 175.505 175.800 -0.795 0.000 1.120 160 F CA -0.849 56.718 58.000 -0.722 0.000 1.102 160 F CB 0.147 38.828 39.000 -0.531 0.000 1.183 160 F HN 0.278 nan 8.300 nan 0.000 0.476 161 I N 0.000 120.355 120.570 -0.358 0.000 2.984 161 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 161 I CA 0.000 61.217 61.300 -0.139 0.000 1.566 161 I CB 0.000 37.949 38.000 -0.086 0.000 1.214 161 I HN 0.000 nan 8.210 nan 0.000 0.494