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 3knl_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.024 0.000 1.274 2 A CA 0.000 52.047 52.037 0.018 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 R N -0.657 119.859 120.500 0.026 0.000 2.700 3 R HA 0.875 5.215 4.340 -0.000 0.000 0.253 3 R C 0.229 176.551 176.300 0.036 0.000 1.091 3 R CA -0.363 55.757 56.100 0.033 0.000 1.104 3 R CB 0.986 31.305 30.300 0.031 0.000 1.202 3 R HN 0.358 nan 8.270 nan 0.000 0.532 4 I N -0.918 119.678 120.570 0.043 0.000 1.951 4 I HA 0.306 4.476 4.170 -0.000 0.000 0.281 4 I C -0.271 175.874 176.117 0.046 0.000 0.388 4 I CA -0.859 60.468 61.300 0.046 0.000 3.305 4 I CB -0.064 37.971 38.000 0.058 0.000 1.543 4 I HN 0.557 nan 8.210 nan 0.000 0.547 5 A N 0.676 123.530 122.820 0.057 0.000 2.346 5 A HA 0.503 4.823 4.320 -0.000 0.000 0.252 5 A C 1.084 178.702 177.584 0.056 0.000 1.089 5 A CA 0.612 52.682 52.037 0.055 0.000 0.797 5 A CB -0.495 18.545 19.000 0.068 0.000 1.047 5 A HN 1.024 nan 8.150 nan 0.000 0.494 6 G N -0.477 108.354 108.800 0.050 0.000 2.805 6 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.360 6 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.360 6 G C 0.990 175.916 174.900 0.042 0.000 1.164 6 G CA 2.307 47.436 45.100 0.048 0.000 0.954 6 G HN 1.585 nan 8.290 nan 0.000 0.597 7 V N -0.932 119.011 119.914 0.048 0.000 5.031 7 V HA 0.432 4.552 4.120 -0.000 0.000 0.141 7 V C 0.412 176.537 176.094 0.052 0.000 0.996 7 V CA 0.860 63.185 62.300 0.042 0.000 1.362 7 V CB -0.576 31.268 31.823 0.037 0.000 2.079 7 V HN 0.919 nan 8.190 nan 0.000 0.492 8 E N 1.529 121.764 120.200 0.059 0.000 6.936 8 E HA -0.197 4.153 4.350 -0.000 0.000 0.409 8 E C -1.033 175.607 176.600 0.067 0.000 0.654 8 E CA 0.756 57.201 56.400 0.075 0.000 0.939 8 E CB -0.673 29.083 29.700 0.093 0.000 0.900 8 E HN 0.640 nan 8.360 nan 0.000 0.312 9 I N 2.087 122.699 120.570 0.070 0.000 2.917 9 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 9 I C -2.194 173.957 176.117 0.056 0.000 1.510 9 I CA -1.644 59.688 61.300 0.053 0.000 0.858 9 I CB 0.666 38.691 38.000 0.041 0.000 1.862 9 I HN 0.138 nan 8.210 nan 0.000 0.615 10 P HA 0.487 nan 4.420 nan 0.000 0.286 10 P C -0.702 176.586 177.300 -0.020 0.000 1.269 10 P CA -0.156 62.955 63.100 0.018 0.000 0.787 10 P CB 1.411 33.068 31.700 -0.072 0.000 0.920 11 R N 1.802 122.295 120.500 -0.013 0.000 2.855 11 R HA 0.423 4.763 4.340 -0.000 0.000 0.266 11 R C 0.559 176.847 176.300 -0.020 0.000 1.034 11 R CA -0.842 55.249 56.100 -0.016 0.000 0.944 11 R CB 0.878 31.179 30.300 0.002 0.000 1.219 11 R HN 0.311 nan 8.270 nan 0.000 0.474 12 N N -0.620 118.069 118.700 -0.017 0.000 2.884 12 N HA -0.185 4.555 4.740 -0.000 0.000 0.210 12 N C -0.843 174.652 175.510 -0.024 0.000 0.941 12 N CA 1.749 54.791 53.050 -0.014 0.000 1.131 12 N CB -0.406 38.080 38.487 -0.002 0.000 0.965 12 N HN 0.497 nan 8.380 nan 0.000 0.591 13 K N 1.683 122.054 120.400 -0.048 0.000 2.095 13 K HA 0.344 4.664 4.320 -0.000 0.000 0.252 13 K C 0.320 176.877 176.600 -0.071 0.000 0.977 13 K CA -0.636 55.612 56.287 -0.064 0.000 0.900 13 K CB 1.216 33.649 32.500 -0.112 0.000 1.060 13 K HN 0.082 nan 8.250 nan 0.000 0.449 14 R N 0.737 121.203 120.500 -0.058 0.000 2.678 14 R HA -0.091 4.249 4.340 -0.000 0.000 0.264 14 R C 1.518 177.780 176.300 -0.064 0.000 0.995 14 R CA 0.087 56.159 56.100 -0.047 0.000 1.098 14 R CB -0.082 30.198 30.300 -0.033 0.000 0.949 14 R HN 0.556 nan 8.270 nan 0.000 0.422 15 V N -0.271 119.618 119.914 -0.041 0.000 2.358 15 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 15 V C 1.822 177.899 176.094 -0.028 0.000 1.047 15 V CA 1.972 64.251 62.300 -0.035 0.000 1.035 15 V CB -0.661 31.155 31.823 -0.012 0.000 0.658 15 V HN 0.836 nan 8.190 nan 0.000 0.452 16 D N 0.832 121.224 120.400 -0.013 0.000 2.309 16 D HA -0.132 4.508 4.640 -0.000 0.000 0.212 16 D C 1.889 178.181 176.300 -0.014 0.000 0.968 16 D CA 1.528 55.530 54.000 0.004 0.000 0.882 16 D CB -0.448 40.360 40.800 0.013 0.000 0.918 16 D HN 0.453 nan 8.370 nan 0.000 0.503 17 V N 0.470 120.351 119.914 -0.056 0.000 2.825 17 V HA 0.092 4.212 4.120 -0.000 0.000 0.246 17 V C 2.649 178.599 176.094 -0.240 0.000 1.068 17 V CA 0.993 63.232 62.300 -0.101 0.000 1.088 17 V CB -0.145 31.615 31.823 -0.106 0.000 0.733 17 V HN 0.346 nan 8.190 nan 0.000 0.468 18 A N 0.437 123.116 122.820 -0.235 0.000 1.841 18 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 18 A C 2.077 179.578 177.584 -0.138 0.000 1.195 18 A CA 1.343 53.198 52.037 -0.304 0.000 0.611 18 A CB -0.629 18.271 19.000 -0.167 0.000 0.835 18 A HN 0.336 nan 8.150 nan 0.000 0.443 19 L N 0.586 121.789 121.223 -0.032 0.000 2.151 19 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 19 L C 2.625 179.544 176.870 0.082 0.000 1.084 19 L CA 2.491 57.360 54.840 0.048 0.000 0.764 19 L CB -2.242 39.863 42.059 0.077 0.000 0.891 19 L HN 0.452 nan 8.230 nan 0.000 0.435 20 T N -1.457 113.137 114.554 0.067 0.000 2.684 20 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 20 T C 1.644 176.508 174.700 0.273 0.000 1.036 20 T CA 1.140 63.328 62.100 0.147 0.000 1.148 20 T CB -0.535 68.429 68.868 0.160 0.000 0.863 20 T HN 0.365 nan 8.240 nan 0.000 0.436 21 Y N 0.966 121.291 120.300 0.042 0.000 2.749 21 Y HA 0.118 4.668 4.550 -0.000 0.000 0.321 21 Y C 0.773 176.707 175.900 0.057 0.000 1.195 21 Y CA -0.573 57.551 58.100 0.040 0.000 1.338 21 Y CB -0.709 37.769 38.460 0.031 0.000 1.017 21 Y HN 0.232 nan 8.280 nan 0.000 0.517 22 I N -0.476 120.226 120.570 0.221 0.000 2.437 22 I HA 0.006 4.176 4.170 -0.000 0.000 0.298 22 I C -0.065 176.174 176.117 0.203 0.000 0.984 22 I CA -0.900 60.507 61.300 0.178 0.000 1.214 22 I CB 1.324 39.408 38.000 0.140 0.000 1.365 22 I HN 0.042 nan 8.210 nan 0.000 0.469 23 Y N 5.301 125.621 120.300 0.033 0.000 2.530 23 Y HA 0.326 4.876 4.550 -0.000 0.000 0.340 23 Y C 0.914 176.805 175.900 -0.015 0.000 1.247 23 Y CA -0.004 58.099 58.100 0.004 0.000 1.727 23 Y CB -0.195 38.265 38.460 -0.000 0.000 1.613 23 Y HN 0.833 nan 8.280 nan 0.000 0.464 24 G N 4.381 113.156 108.800 -0.042 0.000 2.870 24 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 24 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 24 G C -0.937 173.844 174.900 -0.198 0.000 0.973 24 G CA -0.434 44.522 45.100 -0.241 0.000 0.807 24 G HN 0.441 nan 8.290 nan 0.000 0.573 25 I N 2.111 122.650 120.570 -0.052 0.000 2.448 25 I HA 0.661 4.831 4.170 -0.000 0.000 0.281 25 I C 0.619 176.747 176.117 0.019 0.000 1.027 25 I CA -0.674 60.611 61.300 -0.024 0.000 1.111 25 I CB 1.528 39.570 38.000 0.070 0.000 1.236 25 I HN 0.188 nan 8.210 nan 0.000 0.452 26 G N 3.124 111.914 108.800 -0.016 0.000 2.489 26 G HA2 0.439 4.399 3.960 -0.000 0.000 0.327 26 G HA3 0.439 4.399 3.960 -0.000 0.000 0.327 26 G C 0.644 175.557 174.900 0.022 0.000 1.189 26 G CA -0.502 44.606 45.100 0.014 0.000 0.962 26 G HN 0.448 nan 8.290 nan 0.000 0.486 27 K N 0.302 120.722 120.400 0.034 0.000 2.159 27 K HA -0.311 4.009 4.320 -0.000 0.000 0.217 27 K C 2.510 179.132 176.600 0.035 0.000 1.048 27 K CA 2.768 59.076 56.287 0.035 0.000 0.941 27 K CB -0.607 31.911 32.500 0.030 0.000 0.738 27 K HN 0.599 nan 8.250 nan 0.000 0.469 28 A N 0.431 123.263 122.820 0.020 0.000 1.848 28 A HA -0.197 4.123 4.320 -0.000 0.000 0.211 28 A C 1.973 179.592 177.584 0.058 0.000 1.225 28 A CA 2.111 54.163 52.037 0.025 0.000 0.637 28 A CB -0.830 18.166 19.000 -0.007 0.000 0.867 28 A HN 0.411 nan 8.150 nan 0.000 0.463 29 R N -0.415 120.095 120.500 0.016 0.000 2.204 29 R HA -0.237 4.103 4.340 -0.000 0.000 0.253 29 R C 2.304 178.757 176.300 0.255 0.000 1.172 29 R CA 1.263 57.432 56.100 0.116 0.000 0.994 29 R CB -0.686 29.480 30.300 -0.223 0.000 0.874 29 R HN 0.591 nan 8.270 nan 0.000 0.462 30 A N 1.555 124.463 122.820 0.146 0.000 1.832 30 A HA -0.190 4.130 4.320 -0.000 0.000 0.214 30 A C 1.999 179.663 177.584 0.135 0.000 1.200 30 A CA 1.389 53.513 52.037 0.144 0.000 0.610 30 A CB -0.345 18.707 19.000 0.087 0.000 0.842 30 A HN 0.191 nan 8.150 nan 0.000 0.444 31 K N -0.749 119.709 120.400 0.097 0.000 1.978 31 K HA -0.187 4.133 4.320 -0.000 0.000 0.214 31 K C 2.232 178.890 176.600 0.097 0.000 1.049 31 K CA 1.376 57.708 56.287 0.076 0.000 0.939 31 K CB -0.295 32.237 32.500 0.054 0.000 0.721 31 K HN 0.498 nan 8.250 nan 0.000 0.441 32 E N 1.097 121.370 120.200 0.122 0.000 2.095 32 E HA -0.249 4.101 4.350 -0.000 0.000 0.212 32 E C 1.611 178.310 176.600 0.165 0.000 1.044 32 E CA 2.022 58.509 56.400 0.145 0.000 0.857 32 E CB -0.231 29.588 29.700 0.199 0.000 0.764 32 E HN 0.321 nan 8.360 nan 0.000 0.462 33 A N 0.244 123.231 122.820 0.278 0.000 2.264 33 A HA 0.002 4.322 4.320 -0.000 0.000 0.207 33 A C 2.132 179.797 177.584 0.135 0.000 1.196 33 A CA 0.363 52.599 52.037 0.332 0.000 0.778 33 A CB -0.319 19.037 19.000 0.593 0.000 0.779 33 A HN 0.314 nan 8.150 nan 0.000 0.483 34 L N -0.909 120.361 121.223 0.079 0.000 2.590 34 L HA 0.073 4.413 4.340 -0.000 0.000 0.227 34 L C 1.588 178.444 176.870 -0.023 0.000 1.099 34 L CA 0.638 55.495 54.840 0.028 0.000 0.872 34 L CB 0.113 42.197 42.059 0.042 0.000 1.088 34 L HN 0.633 nan 8.230 nan 0.000 0.479 35 E N -1.274 118.905 120.200 -0.036 0.000 2.558 35 E HA 0.067 4.417 4.350 -0.000 0.000 0.205 35 E C 0.197 176.734 176.600 -0.105 0.000 1.006 35 E CA -0.191 56.177 56.400 -0.053 0.000 0.961 35 E CB 0.394 30.080 29.700 -0.024 0.000 1.044 35 E HN 0.065 nan 8.360 nan 0.000 0.465 36 K N 1.057 121.343 120.400 -0.190 0.000 2.537 36 K HA 0.122 4.442 4.320 -0.000 0.000 0.206 36 K C 0.682 177.042 176.600 -0.401 0.000 1.041 36 K CA 0.287 56.373 56.287 -0.334 0.000 1.090 36 K CB 1.182 33.362 32.500 -0.534 0.000 0.833 36 K HN 0.266 nan 8.250 nan 0.000 0.493 37 T N -4.966 109.447 114.554 -0.236 0.000 3.412 37 T HA 0.177 4.527 4.350 -0.000 0.000 0.305 37 T C 0.969 175.611 174.700 -0.097 0.000 0.892 37 T CA 0.224 62.218 62.100 -0.176 0.000 0.936 37 T CB 0.357 69.137 68.868 -0.146 0.000 1.202 37 T HN 0.172 nan 8.240 nan 0.000 0.621 38 G N 2.015 110.764 108.800 -0.085 0.000 2.249 38 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.273 38 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.273 38 G C -0.101 174.776 174.900 -0.038 0.000 1.036 38 G CA 0.368 45.435 45.100 -0.054 0.000 0.824 38 G HN 0.763 nan 8.290 nan 0.000 0.504 39 I N -0.052 120.497 120.570 -0.035 0.000 2.378 39 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 39 I C 0.338 176.446 176.117 -0.015 0.000 0.992 39 I CA -1.187 60.100 61.300 -0.021 0.000 1.154 39 I CB 1.614 39.605 38.000 -0.015 0.000 1.315 39 I HN 0.111 nan 8.210 nan 0.000 0.448 40 N N 8.481 127.174 118.700 -0.012 0.000 2.427 40 N HA 0.095 4.835 4.740 -0.000 0.000 0.269 40 N C -2.014 173.493 175.510 -0.005 0.000 1.235 40 N CA -1.397 51.648 53.050 -0.008 0.000 0.934 40 N CB 0.668 39.150 38.487 -0.008 0.000 1.121 40 N HN 0.262 nan 8.380 nan 0.000 0.480 41 P HA 0.020 nan 4.420 nan 0.000 0.261 41 P C -0.274 177.026 177.300 -0.001 0.000 1.297 41 P CA 0.503 63.605 63.100 0.002 0.000 0.757 41 P CB 0.105 31.810 31.700 0.009 0.000 1.149 42 A N -1.875 120.943 122.820 -0.004 0.000 2.358 42 A HA 0.151 4.471 4.320 -0.000 0.000 0.223 42 A C 1.297 178.877 177.584 -0.008 0.000 1.218 42 A CA 0.360 52.394 52.037 -0.005 0.000 0.942 42 A CB -0.685 18.314 19.000 -0.003 0.000 1.005 42 A HN 0.273 nan 8.150 nan 0.000 0.514 43 T N -0.872 113.677 114.554 -0.008 0.000 2.681 43 T HA 0.363 4.713 4.350 -0.000 0.000 0.333 43 T C 0.143 174.835 174.700 -0.013 0.000 1.049 43 T CA -0.146 61.949 62.100 -0.009 0.000 1.002 43 T CB 0.289 69.152 68.868 -0.008 0.000 1.161 43 T HN 0.203 nan 8.240 nan 0.000 0.519 44 R N 0.152 120.644 120.500 -0.013 0.000 2.599 44 R HA 0.459 4.799 4.340 -0.000 0.000 0.295 44 R C 1.427 177.718 176.300 -0.015 0.000 0.963 44 R CA -0.722 55.368 56.100 -0.017 0.000 0.883 44 R CB 1.515 31.807 30.300 -0.013 0.000 1.171 44 R HN 0.526 nan 8.270 nan 0.000 0.450 45 V N 3.410 123.312 119.914 -0.021 0.000 2.317 45 V HA -0.372 3.748 4.120 -0.000 0.000 0.251 45 V C 2.313 178.402 176.094 -0.008 0.000 1.065 45 V CA 2.542 64.833 62.300 -0.015 0.000 1.049 45 V CB -0.627 31.183 31.823 -0.021 0.000 0.651 45 V HN 0.764 nan 8.190 nan 0.000 0.450 46 K N 0.625 121.020 120.400 -0.008 0.000 2.228 46 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 46 K C -0.187 176.412 176.600 -0.003 0.000 1.045 46 K CA 1.844 58.129 56.287 -0.004 0.000 0.931 46 K CB -0.272 32.226 32.500 -0.004 0.000 0.727 46 K HN 0.477 nan 8.250 nan 0.000 0.458 47 D N 1.493 121.891 120.400 -0.004 0.000 2.549 47 D HA 0.448 5.088 4.640 -0.000 0.000 0.251 47 D C -0.474 175.824 176.300 -0.004 0.000 1.153 47 D CA -0.429 53.569 54.000 -0.003 0.000 0.861 47 D CB 1.684 42.482 40.800 -0.004 0.000 1.207 47 D HN 0.353 nan 8.370 nan 0.000 0.543 48 L N -1.777 119.445 121.223 -0.002 0.000 3.189 48 L HA 0.324 4.664 4.340 -0.000 0.000 0.244 48 L C -0.859 176.010 176.870 -0.002 0.000 0.980 48 L CA -0.967 53.872 54.840 -0.003 0.000 1.035 48 L CB 1.060 43.117 42.059 -0.002 0.000 1.625 48 L HN 0.063 nan 8.230 nan 0.000 0.447 49 T N 2.160 116.712 114.554 -0.003 0.000 2.867 49 T HA -0.029 4.321 4.350 -0.000 0.000 0.290 49 T C 1.301 176.001 174.700 -0.001 0.000 1.025 49 T CA 0.491 62.590 62.100 -0.003 0.000 1.146 49 T CB 0.461 69.326 68.868 -0.005 0.000 1.024 49 T HN 0.701 nan 8.240 nan 0.000 0.519 50 E N 2.179 122.378 120.200 -0.000 0.000 2.171 50 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 50 E C 2.346 178.947 176.600 0.001 0.000 0.997 50 E CA 1.401 57.802 56.400 0.001 0.000 0.810 50 E CB -0.205 29.495 29.700 0.001 0.000 0.738 50 E HN 0.798 nan 8.360 nan 0.000 0.467 51 A N 1.217 124.036 122.820 -0.001 0.000 1.929 51 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 51 A C 1.993 179.576 177.584 -0.002 0.000 1.176 51 A CA 0.986 53.021 52.037 -0.002 0.000 0.628 51 A CB -0.274 18.723 19.000 -0.005 0.000 0.816 51 A HN 0.169 nan 8.150 nan 0.000 0.444 52 E N -0.103 120.095 120.200 -0.003 0.000 2.058 52 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 52 E C 2.021 178.623 176.600 0.004 0.000 0.997 52 E CA 1.532 57.930 56.400 -0.004 0.000 0.801 52 E CB -0.368 29.329 29.700 -0.005 0.000 0.746 52 E HN 0.418 nan 8.360 nan 0.000 0.450 53 V N 1.113 121.031 119.914 0.007 0.000 2.233 53 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 53 V C 2.459 178.563 176.094 0.018 0.000 1.050 53 V CA 1.813 64.122 62.300 0.013 0.000 1.010 53 V CB -0.741 31.089 31.823 0.012 0.000 0.637 53 V HN 0.128 nan 8.190 nan 0.000 0.444 54 V N 0.115 120.037 119.914 0.013 0.000 2.231 54 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 54 V C 2.513 178.618 176.094 0.019 0.000 1.058 54 V CA 2.721 65.029 62.300 0.014 0.000 1.022 54 V CB -0.945 30.883 31.823 0.008 0.000 0.640 54 V HN 0.494 nan 8.190 nan 0.000 0.445 55 R N -0.353 120.155 120.500 0.012 0.000 2.122 55 R HA -0.203 4.137 4.340 -0.000 0.000 0.236 55 R C 2.421 178.742 176.300 0.035 0.000 1.129 55 R CA 2.148 58.254 56.100 0.010 0.000 0.925 55 R CB -0.597 29.697 30.300 -0.010 0.000 0.850 55 R HN 0.418 nan 8.270 nan 0.000 0.431 56 L N 1.327 122.571 121.223 0.034 0.000 1.963 56 L HA -0.281 4.059 4.340 -0.000 0.000 0.220 56 L C 2.467 179.397 176.870 0.100 0.000 1.076 56 L CA 2.231 57.111 54.840 0.067 0.000 0.772 56 L CB -1.107 40.981 42.059 0.048 0.000 0.892 56 L HN 0.392 nan 8.230 nan 0.000 0.435 57 R N -0.567 119.971 120.500 0.063 0.000 2.080 57 R HA -0.207 4.133 4.340 -0.000 0.000 0.236 57 R C 2.130 178.454 176.300 0.041 0.000 1.137 57 R CA 1.573 57.704 56.100 0.051 0.000 0.943 57 R CB -0.276 30.045 30.300 0.035 0.000 0.846 57 R HN 0.393 nan 8.270 nan 0.000 0.431 58 E N -0.073 120.151 120.200 0.041 0.000 2.136 58 E HA -0.274 4.076 4.350 -0.000 0.000 0.208 58 E C 1.645 178.266 176.600 0.034 0.000 1.035 58 E CA 1.759 58.177 56.400 0.030 0.000 0.838 58 E CB -0.548 29.172 29.700 0.034 0.000 0.748 58 E HN 0.390 nan 8.360 nan 0.000 0.459 59 Y N 1.125 121.375 120.300 -0.083 0.000 2.079 59 Y HA -0.243 4.307 4.550 -0.000 0.000 0.267 59 Y C 2.509 178.293 175.900 -0.193 0.000 1.104 59 Y CA 1.733 59.748 58.100 -0.142 0.000 1.086 59 Y CB -0.883 37.497 38.460 -0.134 0.000 0.989 59 Y HN -0.156 nan 8.280 nan 0.000 0.477 60 V N 0.834 120.619 119.914 -0.215 0.000 2.257 60 V HA -0.435 3.685 4.120 -0.000 0.000 0.257 60 V C 2.322 178.279 176.094 -0.229 0.000 1.077 60 V CA 2.565 64.715 62.300 -0.250 0.000 1.063 60 V CB -0.998 30.854 31.823 0.049 0.000 0.664 60 V HN 0.512 nan 8.190 nan 0.000 0.450 61 E N -0.321 119.813 120.200 -0.111 0.000 2.265 61 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 61 E C 1.739 178.274 176.600 -0.108 0.000 0.996 61 E CA 1.433 57.795 56.400 -0.063 0.000 0.832 61 E CB -0.007 29.679 29.700 -0.022 0.000 0.756 61 E HN 0.753 nan 8.360 nan 0.000 0.491 62 N N -1.777 116.800 118.700 -0.204 0.000 2.332 62 N HA 0.013 4.753 4.740 -0.000 0.000 0.190 62 N C 1.049 176.370 175.510 -0.314 0.000 1.117 62 N CA 0.529 53.465 53.050 -0.191 0.000 0.883 62 N CB 0.507 38.914 38.487 -0.132 0.000 1.089 62 N HN -0.064 nan 8.380 nan 0.000 0.480 63 T N -0.093 114.070 114.554 -0.652 0.000 2.962 63 T HA -0.031 4.319 4.350 -0.000 0.000 0.270 63 T C -0.345 173.991 174.700 -0.606 0.000 1.088 63 T CA 1.021 62.563 62.100 -0.929 0.000 1.127 63 T CB -0.205 67.480 68.868 -1.971 0.000 0.883 63 T HN 0.439 nan 8.240 nan 0.000 0.493 64 W N 0.557 121.745 121.300 -0.186 0.000 3.298 64 W HA 0.477 5.137 4.660 -0.000 0.000 0.302 64 W C -1.785 174.667 176.519 -0.112 0.000 1.255 64 W CA -2.515 54.753 57.345 -0.128 0.000 1.196 64 W CB 0.282 29.668 29.460 -0.123 0.000 1.364 64 W HN -0.140 nan 8.180 nan 0.000 0.566 65 K N 1.935 122.437 120.400 0.169 0.000 2.338 65 K HA 0.489 4.809 4.320 -0.000 0.000 0.290 65 K C -0.227 176.370 176.600 -0.005 0.000 1.069 65 K CA -0.096 56.227 56.287 0.060 0.000 0.941 65 K CB 0.429 32.938 32.500 0.015 0.000 1.023 65 K HN 0.513 nan 8.250 nan 0.000 0.477 66 L N -0.380 120.840 121.223 -0.006 0.000 2.879 66 L HA 0.504 4.844 4.340 -0.000 0.000 0.223 66 L C -0.200 176.602 176.870 -0.114 0.000 1.917 66 L CA -0.937 53.836 54.840 -0.111 0.000 2.640 66 L CB -1.188 40.852 42.059 -0.031 0.000 2.523 66 L HN 0.590 nan 8.230 nan 0.000 0.644 67 E N 1.008 121.188 120.200 -0.033 0.000 3.713 67 E HA 0.160 4.510 4.350 -0.000 0.000 0.301 67 E C 1.026 177.696 176.600 0.116 0.000 0.787 67 E CA 1.454 57.913 56.400 0.097 0.000 1.014 67 E CB -0.593 29.172 29.700 0.109 0.000 0.949 67 E HN 0.988 nan 8.360 nan 0.000 0.546 68 G N 4.582 113.543 108.800 0.267 0.000 2.774 68 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.342 68 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.342 68 G C 0.171 175.139 174.900 0.115 0.000 1.185 68 G CA 0.768 45.984 45.100 0.194 0.000 0.956 68 G HN 0.903 nan 8.290 nan 0.000 0.561 69 E N 1.900 122.134 120.200 0.057 0.000 2.786 69 E HA 0.253 4.603 4.350 -0.000 0.000 0.229 69 E C 0.948 177.539 176.600 -0.015 0.000 1.181 69 E CA 1.475 57.890 56.400 0.024 0.000 0.945 69 E CB -0.487 29.223 29.700 0.017 0.000 1.004 69 E HN 1.092 nan 8.360 nan 0.000 0.515 70 L N 3.071 124.281 121.223 -0.023 0.000 1.230 70 L HA -0.035 4.305 4.340 -0.000 0.000 0.076 70 L C 1.573 178.422 176.870 -0.034 0.000 1.446 70 L CA 0.272 55.053 54.840 -0.097 0.000 1.170 70 L CB -0.574 41.322 42.059 -0.272 0.000 2.400 70 L HN 0.403 nan 8.230 nan 0.000 0.455 71 R N 0.952 121.503 120.500 0.084 0.000 2.241 71 R HA -0.032 4.308 4.340 -0.000 0.000 0.224 71 R C 1.687 178.046 176.300 0.098 0.000 1.101 71 R CA 1.521 57.767 56.100 0.242 0.000 0.995 71 R CB 0.038 30.576 30.300 0.397 0.000 0.870 71 R HN 0.575 nan 8.270 nan 0.000 0.463 72 A N 0.029 122.882 122.820 0.056 0.000 1.943 72 A HA -0.089 4.231 4.320 -0.000 0.000 0.213 72 A C 1.880 179.472 177.584 0.015 0.000 1.181 72 A CA 0.814 52.869 52.037 0.030 0.000 0.653 72 A CB -0.206 18.808 19.000 0.023 0.000 0.833 72 A HN 0.448 nan 8.150 nan 0.000 0.451 73 E N 0.139 120.342 120.200 0.005 0.000 2.152 73 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 73 E C 1.695 178.297 176.600 0.002 0.000 0.983 73 E CA 1.222 57.620 56.400 -0.002 0.000 0.818 73 E CB -0.025 29.666 29.700 -0.016 0.000 0.758 73 E HN 0.308 nan 8.360 nan 0.000 0.467 74 V N 1.413 121.332 119.914 0.008 0.000 2.358 74 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 74 V C 2.504 178.602 176.094 0.006 0.000 1.047 74 V CA 1.686 63.995 62.300 0.015 0.000 1.035 74 V CB -0.860 30.987 31.823 0.040 0.000 0.658 74 V HN 0.411 nan 8.190 nan 0.000 0.452 75 A N 0.439 123.264 122.820 0.007 0.000 1.851 75 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 75 A C 2.501 180.082 177.584 -0.004 0.000 1.195 75 A CA 2.595 54.628 52.037 -0.007 0.000 0.622 75 A CB -1.180 17.820 19.000 0.001 0.000 0.831 75 A HN 0.595 nan 8.150 nan 0.000 0.444 76 A N 0.012 122.834 122.820 0.003 0.000 1.881 76 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 76 A C 2.071 179.662 177.584 0.011 0.000 1.215 76 A CA 2.232 54.272 52.037 0.006 0.000 0.648 76 A CB -1.004 18.000 19.000 0.006 0.000 0.832 76 A HN 0.605 nan 8.150 nan 0.000 0.455 77 N N -0.039 118.669 118.700 0.014 0.000 2.011 77 N HA -0.191 4.549 4.740 -0.000 0.000 0.199 77 N C 1.763 177.297 175.510 0.040 0.000 1.047 77 N CA 2.110 55.176 53.050 0.026 0.000 0.863 77 N CB -0.509 37.996 38.487 0.030 0.000 1.056 77 N HN 0.591 nan 8.380 nan 0.000 0.427 78 I N 1.520 122.109 120.570 0.032 0.000 2.194 78 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 78 I C 2.264 178.404 176.117 0.039 0.000 1.093 78 I CA 1.157 62.481 61.300 0.040 0.000 1.355 78 I CB -0.236 37.709 38.000 -0.091 0.000 1.046 78 I HN 0.174 nan 8.210 nan 0.000 0.413 79 K N 0.590 120.997 120.400 0.013 0.000 1.987 79 K HA -0.274 4.046 4.320 -0.000 0.000 0.216 79 K C 2.269 178.884 176.600 0.024 0.000 1.051 79 K CA 1.850 58.144 56.287 0.012 0.000 0.942 79 K CB -0.420 32.083 32.500 0.006 0.000 0.722 79 K HN 0.225 nan 8.250 nan 0.000 0.444 80 R N 1.338 121.853 120.500 0.025 0.000 2.133 80 R HA -0.152 4.188 4.340 -0.000 0.000 0.247 80 R C 2.225 178.544 176.300 0.033 0.000 1.151 80 R CA 1.317 57.433 56.100 0.025 0.000 0.971 80 R CB -0.389 29.924 30.300 0.023 0.000 0.866 80 R HN 0.183 nan 8.270 nan 0.000 0.447 81 L N 1.164 122.419 121.223 0.052 0.000 2.447 81 L HA -0.177 4.163 4.340 -0.000 0.000 0.225 81 L C 2.452 179.345 176.870 0.039 0.000 1.148 81 L CA 0.675 55.547 54.840 0.054 0.000 0.808 81 L CB -0.266 41.855 42.059 0.102 0.000 0.928 81 L HN 0.437 nan 8.230 nan 0.000 0.448 82 M N -0.213 119.409 119.600 0.037 0.000 2.541 82 M HA -0.016 4.464 4.480 -0.000 0.000 0.252 82 M C 1.253 177.561 176.300 0.013 0.000 1.125 82 M CA 0.950 56.263 55.300 0.022 0.000 1.091 82 M CB -0.845 31.767 32.600 0.019 0.000 1.420 82 M HN 0.245 nan 8.290 nan 0.000 0.486 83 D N 2.883 123.292 120.400 0.015 0.000 1.671 83 D HA -0.305 4.335 4.640 -0.000 0.000 0.620 83 D C 1.171 177.476 176.300 0.009 0.000 0.853 83 D CA 2.143 56.150 54.000 0.012 0.000 1.652 83 D CB -0.955 39.853 40.800 0.013 0.000 1.089 83 D HN 0.454 nan 8.370 nan 0.000 0.353 84 I N 0.389 120.965 120.570 0.009 0.000 3.914 84 I HA 0.360 4.530 4.170 -0.000 0.000 0.333 84 I C 1.230 177.351 176.117 0.008 0.000 1.449 84 I CA 0.640 61.944 61.300 0.008 0.000 1.135 84 I CB -0.565 37.440 38.000 0.009 0.000 1.073 84 I HN 0.723 nan 8.210 nan 0.000 0.401 85 G N 2.788 111.592 108.800 0.007 0.000 2.851 85 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.272 85 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.272 85 G C 0.295 175.199 174.900 0.008 0.000 1.100 85 G CA -0.184 44.916 45.100 0.001 0.000 1.197 85 G HN 0.483 nan 8.290 nan 0.000 0.561 86 C N 0.236 119.543 119.300 0.011 0.000 2.649 86 C HA 0.619 5.079 4.460 -0.000 0.000 0.377 86 C C 1.860 176.869 174.990 0.032 0.000 1.321 86 C CA -0.250 58.788 59.018 0.034 0.000 2.368 86 C CB 0.217 27.976 27.740 0.032 0.000 2.597 86 C HN 0.810 nan 8.230 nan 0.000 0.678 87 Y N 1.320 121.604 120.300 -0.026 0.000 2.053 87 Y HA -0.191 4.359 4.550 -0.000 0.000 0.277 87 Y C 2.898 178.763 175.900 -0.058 0.000 1.159 87 Y CA 2.535 60.615 58.100 -0.033 0.000 1.125 87 Y CB -0.437 38.004 38.460 -0.032 0.000 0.969 87 Y HN 0.766 nan 8.280 nan 0.000 0.492 88 R N 0.223 120.758 120.500 0.058 0.000 2.249 88 R HA -0.130 4.210 4.340 -0.000 0.000 0.230 88 R C 2.264 178.428 176.300 -0.227 0.000 1.121 88 R CA 1.085 57.124 56.100 -0.102 0.000 0.997 88 R CB -0.744 29.534 30.300 -0.037 0.000 0.867 88 R HN 0.604 nan 8.270 nan 0.000 0.465 89 G N 1.028 109.754 108.800 -0.124 0.000 2.524 89 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 89 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 89 G C 0.819 175.661 174.900 -0.096 0.000 1.239 89 G CA 0.450 45.506 45.100 -0.073 0.000 0.798 89 G HN 0.149 nan 8.290 nan 0.000 0.557 90 L N -1.691 119.440 121.223 -0.152 0.000 2.341 90 L HA 0.168 4.508 4.340 -0.000 0.000 0.185 90 L C 2.064 178.801 176.870 -0.221 0.000 1.091 90 L CA -0.182 54.566 54.840 -0.154 0.000 0.899 90 L CB 0.078 42.032 42.059 -0.176 0.000 1.357 90 L HN 0.289 nan 8.230 nan 0.000 0.535 91 R N -1.035 119.341 120.500 -0.207 0.000 1.373 91 R HA -0.313 4.027 4.340 -0.000 0.000 0.053 91 R C 1.678 177.965 176.300 -0.021 0.000 0.951 91 R CA 2.427 58.419 56.100 -0.180 0.000 1.972 91 R CB -1.808 28.297 30.300 -0.325 0.000 0.285 91 R HN 0.752 nan 8.270 nan 0.000 0.723 92 H N 0.374 119.381 119.070 -0.105 0.000 2.387 92 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 92 H C 2.118 177.412 175.328 -0.057 0.000 1.090 92 H CA 1.337 57.347 56.048 -0.063 0.000 1.332 92 H CB 0.185 29.917 29.762 -0.050 0.000 1.386 92 H HN 0.069 nan 8.280 nan 0.000 0.516 93 R N 0.653 121.194 120.500 0.069 0.000 2.113 93 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 93 R C 0.556 176.856 176.300 -0.001 0.000 1.129 93 R CA 1.195 57.303 56.100 0.014 0.000 0.915 93 R CB -0.142 30.148 30.300 -0.017 0.000 0.837 93 R HN 0.019 nan 8.270 nan 0.000 0.430 94 R N 0.350 120.841 120.500 -0.015 0.000 3.070 94 R HA 0.269 4.609 4.340 -0.000 0.000 0.252 94 R C 0.761 177.056 176.300 -0.008 0.000 1.370 94 R CA -0.015 56.077 56.100 -0.014 0.000 1.482 94 R CB -0.101 30.186 30.300 -0.021 0.000 1.220 94 R HN 0.584 nan 8.270 nan 0.000 0.622 95 G N 1.780 110.581 108.800 0.001 0.000 2.871 95 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.238 95 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.238 95 G C 0.624 175.533 174.900 0.015 0.000 1.027 95 G CA 0.935 46.038 45.100 0.006 0.000 0.756 95 G HN 0.485 nan 8.290 nan 0.000 0.600 96 L N 1.567 122.793 121.223 0.004 0.000 2.536 96 L HA 0.141 4.481 4.340 -0.000 0.000 0.294 96 L C -1.683 175.198 176.870 0.019 0.000 1.257 96 L CA -1.179 53.663 54.840 0.004 0.000 0.850 96 L CB -0.019 42.031 42.059 -0.015 0.000 1.105 96 L HN 0.048 nan 8.230 nan 0.000 0.517 97 P HA 0.067 nan 4.420 nan 0.000 0.271 97 P C -0.947 176.366 177.300 0.022 0.000 1.216 97 P CA -0.099 63.021 63.100 0.034 0.000 0.776 97 P CB 0.804 32.523 31.700 0.032 0.000 0.881 98 V N 5.053 124.975 119.914 0.014 0.000 2.276 98 V HA 0.473 4.593 4.120 -0.000 0.000 0.268 98 V C 0.505 176.595 176.094 -0.006 0.000 1.032 98 V CA -0.147 62.128 62.300 -0.041 0.000 0.810 98 V CB -0.060 31.615 31.823 -0.246 0.000 1.060 98 V HN 0.582 nan 8.190 nan 0.000 0.446 99 R N 2.383 122.906 120.500 0.038 0.000 2.441 99 R HA 0.271 4.611 4.340 -0.000 0.000 0.143 99 R C 0.509 176.830 176.300 0.035 0.000 0.970 99 R CA 0.033 56.152 56.100 0.032 0.000 0.936 99 R CB 0.932 31.247 30.300 0.025 0.000 1.202 99 R HN 1.011 nan 8.270 nan 0.000 0.699 100 G N 2.178 111.009 108.800 0.052 0.000 2.349 100 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.223 100 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.223 100 G C -0.343 174.574 174.900 0.027 0.000 0.736 100 G CA 0.403 45.520 45.100 0.030 0.000 1.073 100 G HN 0.375 nan 8.290 nan 0.000 0.308 101 Q N 0.310 120.133 119.800 0.038 0.000 2.693 101 Q HA 0.570 4.910 4.340 -0.000 0.000 0.306 101 Q C -0.132 175.885 176.000 0.028 0.000 0.969 101 Q CA -1.199 54.621 55.803 0.029 0.000 0.757 101 Q CB 1.721 30.478 28.738 0.031 0.000 1.494 101 Q HN 0.438 nan 8.270 nan 0.000 0.459 102 R N 0.959 121.472 120.500 0.021 0.000 2.346 102 R HA 0.306 4.646 4.340 -0.000 0.000 0.311 102 R C 0.293 176.604 176.300 0.019 0.000 0.983 102 R CA 0.143 56.253 56.100 0.018 0.000 0.880 102 R CB 1.411 31.718 30.300 0.012 0.000 1.100 102 R HN 0.905 nan 8.270 nan 0.000 0.453 103 T N -1.265 113.302 114.554 0.021 0.000 2.971 103 T HA 0.040 4.390 4.350 -0.000 0.000 0.252 103 T C 1.595 176.303 174.700 0.014 0.000 1.022 103 T CA -0.228 61.883 62.100 0.019 0.000 0.980 103 T CB 0.206 69.089 68.868 0.024 0.000 1.044 103 T HN 0.503 nan 8.240 nan 0.000 0.501 104 R N 2.193 122.701 120.500 0.013 0.000 2.170 104 R HA -0.054 4.286 4.340 -0.000 0.000 0.242 104 R C 0.716 177.020 176.300 0.007 0.000 1.145 104 R CA 1.633 57.738 56.100 0.009 0.000 0.984 104 R CB -0.217 30.088 30.300 0.008 0.000 0.869 104 R HN 0.590 nan 8.270 nan 0.000 0.455 105 T N -3.140 111.419 114.554 0.008 0.000 2.816 105 T HA 0.303 4.653 4.350 -0.000 0.000 0.299 105 T C -0.640 174.064 174.700 0.007 0.000 1.230 105 T CA -0.268 61.836 62.100 0.006 0.000 1.007 105 T CB 1.112 69.983 68.868 0.005 0.000 1.289 105 T HN 0.506 nan 8.240 nan 0.000 0.508 106 N N 0.318 119.021 118.700 0.005 0.000 2.715 106 N HA -0.082 4.658 4.740 -0.000 0.000 0.166 106 N C 0.724 176.238 175.510 0.007 0.000 0.833 106 N CA 1.468 54.521 53.050 0.005 0.000 0.899 106 N CB -1.120 37.370 38.487 0.006 0.000 0.775 106 N HN 2.166 nan 8.380 nan 0.000 0.716 107 A N -2.442 120.382 122.820 0.008 0.000 3.300 107 A HA -0.206 4.113 4.320 -0.000 0.000 0.234 107 A C 1.177 178.766 177.584 0.007 0.000 1.310 107 A CA 1.525 53.568 52.037 0.010 0.000 1.123 107 A CB -1.545 17.463 19.000 0.013 0.000 1.143 107 A HN 0.569 nan 8.150 nan 0.000 0.853 108 R N 0.279 120.782 120.500 0.004 0.000 2.355 108 R HA -0.025 4.315 4.340 -0.000 0.000 0.219 108 R C 1.932 178.232 176.300 -0.000 0.000 1.107 108 R CA 1.909 58.010 56.100 0.001 0.000 1.021 108 R CB -0.906 29.394 30.300 -0.000 0.000 0.852 108 R HN 0.757 nan 8.270 nan 0.000 0.475 109 T N -0.710 113.845 114.554 0.002 0.000 2.894 109 T HA 0.038 4.388 4.350 -0.000 0.000 0.258 109 T C 1.399 176.100 174.700 0.001 0.000 1.043 109 T CA 0.767 62.867 62.100 -0.000 0.000 1.141 109 T CB 0.054 68.923 68.868 0.002 0.000 0.873 109 T HN 0.204 nan 8.240 nan 0.000 0.449 110 R N 0.755 121.260 120.500 0.007 0.000 2.359 110 R HA 0.244 4.584 4.340 -0.000 0.000 0.231 110 R C -0.111 176.192 176.300 0.005 0.000 0.913 110 R CA 0.238 56.344 56.100 0.009 0.000 1.075 110 R CB 0.339 30.653 30.300 0.023 0.000 1.087 110 R HN 0.218 nan 8.270 nan 0.000 0.515 111 K N 0.469 120.870 120.400 0.002 0.000 2.463 111 K HA 0.267 4.587 4.320 -0.000 0.000 0.255 111 K C -0.002 176.596 176.600 -0.003 0.000 0.942 111 K CA -0.527 55.760 56.287 0.000 0.000 0.814 111 K CB 2.292 34.794 32.500 0.002 0.000 1.122 111 K HN 0.035 nan 8.250 nan 0.000 0.425 112 G N 3.715 112.512 108.800 -0.005 0.000 2.825 112 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.241 112 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.241 112 G C -1.670 173.226 174.900 -0.006 0.000 1.239 112 G CA -0.740 44.355 45.100 -0.007 0.000 0.859 112 G HN 0.346 nan 8.290 nan 0.000 0.598 113 P HA -0.160 nan 4.420 nan 0.000 0.225 113 P C 0.628 177.925 177.300 -0.004 0.000 1.037 113 P CA 0.973 64.069 63.100 -0.006 0.000 0.997 113 P CB 0.167 31.863 31.700 -0.007 0.000 0.612 114 R N -1.027 119.471 120.500 -0.004 0.000 2.873 114 R HA 0.418 4.758 4.340 -0.000 0.000 0.264 114 R C 0.247 176.545 176.300 -0.003 0.000 1.026 114 R CA -0.553 55.545 56.100 -0.003 0.000 1.002 114 R CB 1.247 31.545 30.300 -0.003 0.000 1.174 114 R HN 0.104 nan 8.270 nan 0.000 0.488 115 K N -0.388 120.011 120.400 -0.002 0.000 2.554 115 K HA 0.172 4.492 4.320 -0.000 0.000 0.211 115 K C 0.574 177.173 176.600 -0.002 0.000 1.226 115 K CA 0.189 56.475 56.287 -0.002 0.000 1.025 115 K CB 0.472 32.971 32.500 -0.002 0.000 1.021 115 K HN 0.696 nan 8.250 nan 0.000 0.600 116 T N 0.753 115.306 114.554 -0.001 0.000 4.794 116 T HA -0.356 3.994 4.350 -0.000 0.000 0.176 116 T C 0.320 175.020 174.700 -0.001 0.000 1.722 116 T CA 2.075 64.174 62.100 -0.001 0.000 1.133 116 T CB -1.195 67.672 68.868 -0.001 0.000 1.246 116 T HN 0.126 nan 8.240 nan 0.000 0.507 117 V N 0.600 120.513 119.914 -0.001 0.000 3.676 117 V HA 0.009 4.129 4.120 -0.000 0.000 0.524 117 V C 0.689 176.783 176.094 -0.000 0.000 0.682 117 V CA -0.342 61.958 62.300 -0.001 0.000 2.082 117 V CB -1.141 30.682 31.823 -0.001 0.000 2.492 117 V HN 1.694 nan 8.190 nan 0.000 0.515 118 A N 4.156 126.975 122.820 -0.000 0.000 2.608 118 A HA 0.462 4.782 4.320 -0.000 0.000 0.239 118 A C 0.961 178.545 177.584 0.000 0.000 1.018 118 A CA 1.221 53.258 52.037 -0.000 0.000 0.766 118 A CB -0.095 18.905 19.000 -0.000 0.000 0.928 118 A HN 2.320 nan 8.150 nan 0.000 0.512 119 G N 1.716 110.516 108.800 0.000 0.000 2.887 119 G HA2 0.570 4.529 3.960 -0.000 0.000 0.277 119 G HA3 0.570 4.529 3.960 -0.000 0.000 0.277 119 G C -0.636 174.264 174.900 0.000 0.000 1.346 119 G CA -0.809 44.291 45.100 0.000 0.000 1.058 119 G HN 0.605 nan 8.290 nan 0.000 0.535 120 K N 0.675 121.075 120.400 0.001 0.000 2.276 120 K HA 0.310 4.630 4.320 -0.000 0.000 0.283 120 K C 0.265 176.865 176.600 0.000 0.000 1.044 120 K CA -0.143 56.145 56.287 0.000 0.000 0.944 120 K CB 1.813 34.314 32.500 0.001 0.000 1.012 120 K HN 0.387 nan 8.250 nan 0.000 0.472 121 K N 1.412 121.812 120.400 0.000 0.000 2.761 121 K HA 0.315 4.635 4.320 -0.000 0.000 0.286 121 K C -0.061 176.539 176.600 0.000 0.000 1.019 121 K CA -0.444 55.843 56.287 0.000 0.000 1.070 121 K CB 0.485 32.985 32.500 0.000 0.000 1.387 121 K HN 0.283 nan 8.250 nan 0.000 0.509 122 K N -0.602 119.798 120.400 0.000 0.000 2.426 122 K HA 0.713 5.033 4.320 -0.000 0.000 0.251 122 K C -1.819 174.781 176.600 0.000 0.000 0.941 122 K CA -0.593 55.694 56.287 0.000 0.000 0.808 122 K CB 1.945 34.445 32.500 0.000 0.000 1.265 122 K HN 0.672 nan 8.250 nan 0.000 0.432 123 A N 0.000 122.820 122.820 0.000 0.000 2.254 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 123 A CA 0.000 nan 52.037 nan 0.000 0.836 123 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486