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 3og0_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.400 176.300 0.167 0.000 1.140 1 M CA 0.000 55.400 55.300 0.167 0.000 0.988 1 M CB 0.000 32.665 32.600 0.109 0.000 1.302 2 R N 0.895 121.494 120.500 0.167 0.000 3.586 2 R HA -0.093 4.247 4.340 -0.000 0.000 0.454 2 R C -1.124 175.238 176.300 0.104 0.000 1.008 2 R CA 0.429 56.587 56.100 0.096 0.000 1.075 2 R CB -2.144 28.180 30.300 0.040 0.000 1.789 2 R HN 0.788 nan 8.270 nan 0.000 0.504 3 H N 2.904 121.971 119.070 -0.004 0.000 3.286 3 H HA 0.093 4.649 4.556 -0.000 0.000 0.245 3 H C 0.800 176.125 175.328 -0.006 0.000 0.932 3 H CA 1.203 57.248 56.048 -0.005 0.000 1.407 3 H CB 0.200 29.960 29.762 -0.004 0.000 1.540 3 H HN 0.046 nan 8.280 nan 0.000 0.516 4 R N 0.982 121.510 120.500 0.046 0.000 3.516 4 R HA -0.247 4.093 4.340 -0.000 0.000 0.271 4 R C 0.719 177.037 176.300 0.029 0.000 1.098 4 R CA 0.755 56.872 56.100 0.028 0.000 0.732 4 R CB -1.519 28.803 30.300 0.036 0.000 1.152 4 R HN 0.637 nan 8.270 nan 0.000 0.455 5 K N 0.413 120.830 120.400 0.029 0.000 2.916 5 K HA 0.351 4.671 4.320 -0.000 0.000 0.320 5 K C 0.391 176.994 176.600 0.004 0.000 1.032 5 K CA 0.246 56.544 56.287 0.019 0.000 1.074 5 K CB 0.489 33.002 32.500 0.021 0.000 1.192 5 K HN 0.150 nan 8.250 nan 0.000 0.468 6 S N -3.194 112.504 115.700 -0.003 0.000 2.655 6 S HA 0.477 4.947 4.470 -0.000 0.000 0.263 6 S C -0.626 173.963 174.600 -0.018 0.000 1.091 6 S CA -0.089 58.104 58.200 -0.011 0.000 0.865 6 S CB 0.320 63.512 63.200 -0.013 0.000 1.146 6 S HN 1.192 nan 8.310 nan 0.000 0.482 7 G N 1.550 110.335 108.800 -0.024 0.000 2.514 7 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.265 7 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.265 7 G C -0.218 174.669 174.900 -0.021 0.000 1.150 7 G CA 0.672 45.750 45.100 -0.035 0.000 0.959 7 G HN 1.391 nan 8.290 nan 0.000 0.556 8 R N -0.725 119.760 120.500 -0.025 0.000 2.904 8 R HA 0.140 4.480 4.340 -0.000 0.000 0.288 8 R C 0.915 177.213 176.300 -0.004 0.000 0.841 8 R CA 0.871 56.970 56.100 -0.002 0.000 0.888 8 R CB -0.615 29.697 30.300 0.021 0.000 1.448 8 R HN 0.913 nan 8.270 nan 0.000 0.352 9 Q N 3.552 123.350 119.800 -0.002 0.000 2.268 9 Q HA -0.206 4.134 4.340 -0.000 0.000 0.213 9 Q C 0.532 176.549 176.000 0.029 0.000 0.995 9 Q CA 1.798 57.603 55.803 0.003 0.000 0.901 9 Q CB 0.034 28.777 28.738 0.007 0.000 0.921 9 Q HN 0.572 nan 8.270 nan 0.000 0.421 10 L N -0.734 120.517 121.223 0.047 0.000 1.821 10 L HA -0.309 4.031 4.340 -0.000 0.000 0.351 10 L C -0.432 176.479 176.870 0.069 0.000 1.138 10 L CA 1.815 56.703 54.840 0.080 0.000 1.236 10 L CB -1.030 41.115 42.059 0.143 0.000 0.634 10 L HN 0.505 nan 8.230 nan 0.000 0.278 11 N N 0.605 119.350 118.700 0.076 0.000 3.322 11 N HA 0.537 5.277 4.740 -0.000 0.000 0.290 11 N C -0.205 175.311 175.510 0.010 0.000 1.297 11 N CA -0.277 52.795 53.050 0.038 0.000 1.167 11 N CB 0.590 39.091 38.487 0.023 0.000 1.434 11 N HN 0.342 nan 8.380 nan 0.000 0.526 12 R N -0.216 120.298 120.500 0.024 0.000 2.855 12 R HA 0.206 4.546 4.340 -0.000 0.000 0.274 12 R C -0.355 175.961 176.300 0.027 0.000 0.997 12 R CA -0.662 55.412 56.100 -0.043 0.000 0.856 12 R CB 0.139 30.266 30.300 -0.287 0.000 1.378 12 R HN 0.322 nan 8.270 nan 0.000 0.462 13 N N -0.848 117.863 118.700 0.018 0.000 2.075 13 N HA 0.149 4.889 4.740 -0.000 0.000 0.192 13 N C 0.389 175.929 175.510 0.049 0.000 1.081 13 N CA 1.088 54.157 53.050 0.031 0.000 0.985 13 N CB -0.610 37.889 38.487 0.020 0.000 1.154 13 N HN 0.299 nan 8.380 nan 0.000 0.484 14 S N -2.005 113.726 115.700 0.052 0.000 3.952 14 S HA 0.082 4.552 4.470 -0.000 0.000 0.211 14 S C 1.452 176.073 174.600 0.034 0.000 1.098 14 S CA 0.102 58.315 58.200 0.021 0.000 0.954 14 S CB -0.890 62.310 63.200 0.000 0.000 1.222 14 S HN 0.557 nan 8.310 nan 0.000 0.585 15 S N 1.903 117.630 115.700 0.045 0.000 2.559 15 S HA -0.176 4.294 4.470 -0.000 0.000 0.250 15 S C 1.328 175.983 174.600 0.091 0.000 0.977 15 S CA 1.314 59.544 58.200 0.050 0.000 0.958 15 S CB -0.692 62.537 63.200 0.048 0.000 0.751 15 S HN 0.689 nan 8.310 nan 0.000 0.534 16 H N 1.593 120.671 119.070 0.013 0.000 2.379 16 H HA 0.239 4.795 4.556 -0.000 0.000 0.308 16 H C 1.405 176.770 175.328 0.061 0.000 1.047 16 H CA 0.306 56.377 56.048 0.038 0.000 1.371 16 H CB 0.118 29.901 29.762 0.035 0.000 1.449 16 H HN 0.383 nan 8.280 nan 0.000 0.564 17 R N 0.954 121.428 120.500 -0.044 0.000 2.363 17 R HA 0.010 4.350 4.340 -0.000 0.000 0.236 17 R C 1.673 177.804 176.300 -0.281 0.000 0.966 17 R CA 0.122 56.103 56.100 -0.199 0.000 1.100 17 R CB 0.368 30.546 30.300 -0.204 0.000 1.125 17 R HN 0.456 nan 8.270 nan 0.000 0.514 18 Q N -0.600 119.131 119.800 -0.115 0.000 2.342 18 Q HA 0.144 4.484 4.340 -0.000 0.000 0.261 18 Q C 0.931 176.928 176.000 -0.005 0.000 0.841 18 Q CA 0.578 56.336 55.803 -0.076 0.000 0.969 18 Q CB 0.745 29.454 28.738 -0.047 0.000 1.136 18 Q HN 0.267 nan 8.270 nan 0.000 0.528 19 A N 0.250 123.070 122.820 0.000 0.000 2.343 19 A HA 0.185 4.505 4.320 -0.000 0.000 0.223 19 A C 1.665 179.252 177.584 0.006 0.000 1.214 19 A CA 0.093 52.141 52.037 0.017 0.000 0.900 19 A CB 0.012 19.027 19.000 0.025 0.000 0.942 19 A HN 0.322 nan 8.150 nan 0.000 0.507 20 M N -1.094 118.495 119.600 -0.020 0.000 2.134 20 M HA 0.174 4.654 4.480 -0.000 0.000 0.262 20 M C 0.606 176.967 176.300 0.101 0.000 1.076 20 M CA 1.823 57.100 55.300 -0.038 0.000 1.143 20 M CB -0.320 32.160 32.600 -0.200 0.000 1.346 20 M HN 0.246 nan 8.290 nan 0.000 0.421 21 F N 0.223 120.096 119.950 -0.128 0.000 2.802 21 F HA 0.173 4.700 4.527 -0.000 0.000 0.302 21 F C 1.863 177.628 175.800 -0.058 0.000 1.211 21 F CA 0.449 58.400 58.000 -0.082 0.000 1.431 21 F CB -0.968 37.991 39.000 -0.069 0.000 1.114 21 F HN 0.279 nan 8.300 nan 0.000 0.567 22 R N -0.439 120.123 120.500 0.104 0.000 2.543 22 R HA 0.156 4.496 4.340 -0.000 0.000 0.323 22 R C 0.449 176.756 176.300 0.012 0.000 1.002 22 R CA 0.246 56.374 56.100 0.047 0.000 1.106 22 R CB 0.044 30.370 30.300 0.043 0.000 1.280 22 R HN 0.003 nan 8.270 nan 0.000 0.549 23 N N -0.212 118.482 118.700 -0.011 0.000 2.360 23 N HA 0.028 4.768 4.740 -0.000 0.000 0.211 23 N C 1.086 176.557 175.510 -0.065 0.000 1.147 23 N CA 0.294 53.325 53.050 -0.032 0.000 0.866 23 N CB 0.235 38.700 38.487 -0.035 0.000 1.206 23 N HN 0.139 nan 8.380 nan 0.000 0.478 24 M N 0.149 119.682 119.600 -0.110 0.000 2.509 24 M HA 0.308 4.788 4.480 -0.000 0.000 0.250 24 M C 1.161 177.387 176.300 -0.122 0.000 1.132 24 M CA 0.448 55.647 55.300 -0.169 0.000 1.080 24 M CB 0.394 32.798 32.600 -0.327 0.000 1.408 24 M HN 0.088 nan 8.290 nan 0.000 0.484 25 A N -0.522 122.260 122.820 -0.064 0.000 2.178 25 A HA 0.302 4.622 4.320 -0.000 0.000 0.211 25 A C 1.882 179.464 177.584 -0.004 0.000 1.157 25 A CA 0.794 52.819 52.037 -0.022 0.000 0.780 25 A CB -0.636 18.375 19.000 0.019 0.000 0.828 25 A HN 0.559 nan 8.150 nan 0.000 0.476 26 G N -1.349 107.448 108.800 -0.005 0.000 3.088 26 G HA2 0.248 4.208 3.960 -0.000 0.000 0.217 26 G HA3 0.248 4.208 3.960 -0.000 0.000 0.217 26 G C 0.856 175.790 174.900 0.057 0.000 1.159 26 G CA 0.793 45.902 45.100 0.015 0.000 0.760 26 G HN 0.376 nan 8.290 nan 0.000 0.550 27 S N -0.359 115.362 115.700 0.036 0.000 2.539 27 S HA 0.251 4.721 4.470 -0.000 0.000 0.221 27 S C 1.474 176.142 174.600 0.114 0.000 0.987 27 S CA -0.398 57.842 58.200 0.066 0.000 0.929 27 S CB 0.473 63.612 63.200 -0.102 0.000 0.832 27 S HN 0.377 nan 8.310 nan 0.000 0.492 28 L N 1.292 122.562 121.223 0.079 0.000 2.435 28 L HA 0.312 4.652 4.340 -0.000 0.000 0.195 28 L C 0.559 177.477 176.870 0.081 0.000 1.072 28 L CA 0.365 55.249 54.840 0.074 0.000 0.833 28 L CB 0.151 42.227 42.059 0.027 0.000 1.081 28 L HN 0.144 nan 8.230 nan 0.000 0.485 29 V N 0.098 120.047 119.914 0.057 0.000 1.909 29 V HA 0.259 4.379 4.120 -0.000 0.000 0.253 29 V C 0.623 176.726 176.094 0.016 0.000 1.734 29 V CA 0.638 62.962 62.300 0.040 0.000 1.661 29 V CB -0.662 31.180 31.823 0.030 0.000 1.552 29 V HN 0.729 nan 8.190 nan 0.000 0.506 30 R N 0.654 121.150 120.500 -0.008 0.000 1.769 30 R HA 0.052 4.392 4.340 -0.000 0.000 0.030 30 R C 1.070 177.191 176.300 -0.300 0.000 0.820 30 R CA 0.896 56.906 56.100 -0.149 0.000 3.450 30 R CB -0.478 29.733 30.300 -0.150 0.000 0.830 30 R HN 0.555 nan 8.270 nan 0.000 0.571 31 H N 1.573 120.646 119.070 0.005 0.000 2.827 31 H HA 0.399 4.955 4.556 -0.000 0.000 0.269 31 H C 0.121 175.461 175.328 0.020 0.000 1.031 31 H CA 0.569 56.622 56.048 0.008 0.000 1.202 31 H CB 0.842 30.602 29.762 -0.004 0.000 1.511 31 H HN 0.195 nan 8.280 nan 0.000 0.517 32 E N -0.621 119.648 120.200 0.114 0.000 5.006 32 E HA -0.248 4.102 4.350 -0.000 0.000 0.214 32 E C 0.180 176.840 176.600 0.100 0.000 0.970 32 E CA 1.750 58.207 56.400 0.095 0.000 1.705 32 E CB -1.548 28.197 29.700 0.075 0.000 1.789 32 E HN 0.487 nan 8.360 nan 0.000 0.384 33 I N 0.303 120.938 120.570 0.109 0.000 2.982 33 I HA 0.645 4.815 4.170 -0.000 0.000 0.312 33 I C 0.405 176.540 176.117 0.030 0.000 1.041 33 I CA -1.065 60.292 61.300 0.095 0.000 1.053 33 I CB 1.676 39.759 38.000 0.138 0.000 1.248 33 I HN -0.112 nan 8.210 nan 0.000 0.471 34 I N 1.709 122.259 120.570 -0.033 0.000 2.715 34 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 34 I C -1.377 174.549 176.117 -0.319 0.000 1.371 34 I CA -0.659 60.551 61.300 -0.150 0.000 1.056 34 I CB 2.362 40.287 38.000 -0.125 0.000 1.339 34 I HN 0.604 nan 8.210 nan 0.000 0.425 35 K N 4.607 124.722 120.400 -0.475 0.000 2.293 35 K HA 0.737 5.057 4.320 -0.000 0.000 0.267 35 K C -0.381 175.999 176.600 -0.367 0.000 1.010 35 K CA -0.498 55.364 56.287 -0.707 0.000 0.875 35 K CB 2.552 34.467 32.500 -0.975 0.000 1.106 35 K HN 0.557 nan 8.250 nan 0.000 0.450 36 T N 0.451 114.840 114.554 -0.275 0.000 2.628 36 T HA 0.236 4.586 4.350 -0.000 0.000 0.274 36 T C -0.919 173.708 174.700 -0.122 0.000 1.154 36 T CA -0.448 61.545 62.100 -0.179 0.000 1.144 36 T CB 0.950 69.709 68.868 -0.182 0.000 1.734 36 T HN 0.440 nan 8.240 nan 0.000 0.449 37 T N 2.678 117.174 114.554 -0.097 0.000 2.856 37 T HA 0.348 4.698 4.350 -0.000 0.000 0.292 37 T C 1.274 175.942 174.700 -0.053 0.000 0.980 37 T CA -0.343 61.722 62.100 -0.058 0.000 1.091 37 T CB 1.212 70.059 68.868 -0.035 0.000 0.936 37 T HN 0.485 nan 8.240 nan 0.000 0.503 38 L N 5.938 127.139 121.223 -0.038 0.000 1.997 38 L HA -0.022 4.318 4.340 -0.000 0.000 0.216 38 L C -0.870 175.988 176.870 -0.020 0.000 1.074 38 L CA 2.224 57.046 54.840 -0.031 0.000 0.763 38 L CB -1.271 40.770 42.059 -0.030 0.000 0.890 38 L HN 0.480 nan 8.230 nan 0.000 0.434 39 P HA -0.166 nan 4.420 nan 0.000 0.218 39 P C 1.439 178.756 177.300 0.029 0.000 1.149 39 P CA 1.507 64.616 63.100 0.014 0.000 0.817 39 P CB -0.063 31.650 31.700 0.022 0.000 0.785 40 K N -0.859 119.540 120.400 -0.001 0.000 2.305 40 K HA 0.098 4.418 4.320 -0.000 0.000 0.199 40 K C 1.831 178.363 176.600 -0.112 0.000 1.047 40 K CA 0.867 57.135 56.287 -0.033 0.000 0.976 40 K CB -0.136 32.312 32.500 -0.086 0.000 0.765 40 K HN -0.005 nan 8.250 nan 0.000 0.474 41 A N 0.894 123.662 122.820 -0.087 0.000 1.943 41 A HA -0.024 4.295 4.320 -0.000 0.000 0.213 41 A C 1.679 179.238 177.584 -0.042 0.000 1.181 41 A CA 0.755 52.736 52.037 -0.094 0.000 0.653 41 A CB -0.030 18.918 19.000 -0.087 0.000 0.833 41 A HN 0.125 nan 8.150 nan 0.000 0.451 42 K N 0.002 120.393 120.400 -0.015 0.000 2.442 42 K HA -0.083 4.237 4.320 -0.000 0.000 0.198 42 K C 1.427 178.048 176.600 0.035 0.000 1.044 42 K CA 1.117 57.405 56.287 0.002 0.000 0.948 42 K CB 0.094 32.596 32.500 0.002 0.000 0.762 42 K HN 0.415 nan 8.250 nan 0.000 0.472 43 E N 0.236 120.489 120.200 0.088 0.000 2.127 43 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 43 E C 1.725 178.487 176.600 0.270 0.000 0.964 43 E CA 0.399 56.932 56.400 0.222 0.000 0.832 43 E CB -0.079 29.890 29.700 0.448 0.000 0.790 43 E HN 0.132 nan 8.360 nan 0.000 0.465 44 L N 1.592 122.879 121.223 0.108 0.000 2.549 44 L HA -0.079 4.261 4.340 -0.000 0.000 0.229 44 L C 1.939 178.822 176.870 0.021 0.000 1.158 44 L CA 1.043 55.889 54.840 0.010 0.000 0.842 44 L CB -0.083 41.847 42.059 -0.215 0.000 0.952 44 L HN -0.064 nan 8.230 nan 0.000 0.452 45 R N -0.411 120.096 120.500 0.012 0.000 2.055 45 R HA -0.007 4.333 4.340 -0.000 0.000 0.226 45 R C 1.895 178.175 176.300 -0.033 0.000 1.135 45 R CA 1.390 57.470 56.100 -0.033 0.000 0.959 45 R CB -0.348 29.922 30.300 -0.050 0.000 0.854 45 R HN 0.326 nan 8.270 nan 0.000 0.431 46 R N 0.601 121.099 120.500 -0.004 0.000 2.395 46 R HA -0.037 4.303 4.340 -0.000 0.000 0.203 46 R C 1.176 177.477 176.300 0.001 0.000 1.076 46 R CA 0.501 56.591 56.100 -0.017 0.000 1.059 46 R CB -0.102 30.193 30.300 -0.008 0.000 0.860 46 R HN 0.121 nan 8.270 nan 0.000 0.476 47 V N -1.494 118.440 119.914 0.033 0.000 2.948 47 V HA -0.029 4.091 4.120 -0.000 0.000 0.234 47 V C 1.884 177.990 176.094 0.020 0.000 1.205 47 V CA 0.310 62.641 62.300 0.051 0.000 1.234 47 V CB 0.327 32.241 31.823 0.151 0.000 1.020 47 V HN -0.009 nan 8.190 nan 0.000 0.491 48 V N 0.524 120.442 119.914 0.007 0.000 2.515 48 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 48 V C 2.335 178.410 176.094 -0.031 0.000 1.058 48 V CA 2.140 64.434 62.300 -0.009 0.000 1.064 48 V CB -0.479 31.334 31.823 -0.018 0.000 0.675 48 V HN 0.600 nan 8.190 nan 0.000 0.461 49 E N -0.309 119.840 120.200 -0.085 0.000 2.158 49 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 49 E C -0.481 176.064 176.600 -0.091 0.000 0.982 49 E CA 0.996 57.296 56.400 -0.166 0.000 0.823 49 E CB -0.711 28.768 29.700 -0.367 0.000 0.766 49 E HN 0.565 nan 8.360 nan 0.000 0.468 50 P HA -0.106 nan 4.420 nan 0.000 0.221 50 P C 1.038 178.336 177.300 -0.004 0.000 1.150 50 P CA 0.915 64.000 63.100 -0.026 0.000 0.800 50 P CB 0.111 31.799 31.700 -0.020 0.000 0.787 51 L N -1.293 119.926 121.223 -0.007 0.000 2.610 51 L HA 0.044 4.384 4.340 -0.000 0.000 0.232 51 L C 1.761 178.589 176.870 -0.070 0.000 1.149 51 L CA 0.702 55.529 54.840 -0.021 0.000 0.872 51 L CB -0.311 41.745 42.059 -0.006 0.000 0.992 51 L HN 0.019 nan 8.230 nan 0.000 0.447 52 I N -1.484 119.081 120.570 -0.009 0.000 3.790 52 I HA -0.069 4.101 4.170 -0.000 0.000 0.305 52 I C 1.662 177.774 176.117 -0.009 0.000 1.253 52 I CA 0.504 61.801 61.300 -0.004 0.000 1.355 52 I CB 0.406 38.498 38.000 0.154 0.000 1.137 52 I HN 0.106 nan 8.210 nan 0.000 0.435 53 T N 1.632 116.221 114.554 0.059 0.000 3.081 53 T HA 0.098 4.448 4.350 -0.000 0.000 0.250 53 T C 1.577 176.280 174.700 0.004 0.000 1.100 53 T CA 0.397 62.530 62.100 0.056 0.000 1.038 53 T CB 0.030 68.959 68.868 0.102 0.000 0.962 53 T HN 0.376 nan 8.240 nan 0.000 0.516 54 L N -1.767 119.433 121.223 -0.038 0.000 2.672 54 L HA 0.696 5.036 4.340 -0.000 0.000 0.236 54 L C 2.109 178.881 176.870 -0.162 0.000 1.092 54 L CA -0.036 54.797 54.840 -0.011 0.000 0.887 54 L CB -0.175 41.915 42.059 0.052 0.000 1.168 54 L HN 0.047 nan 8.230 nan 0.000 0.502 55 A N 0.324 122.850 122.820 -0.490 0.000 2.251 55 A HA 0.040 4.360 4.320 -0.000 0.000 0.209 55 A C 2.199 179.410 177.584 -0.623 0.000 1.187 55 A CA 0.503 51.740 52.037 -1.333 0.000 0.823 55 A CB -0.256 18.096 19.000 -1.079 0.000 0.846 55 A HN 0.419 nan 8.150 nan 0.000 0.486 56 K N 0.192 120.447 120.400 -0.241 0.000 2.366 56 K HA -0.031 4.289 4.320 -0.000 0.000 0.198 56 K C 1.154 177.759 176.600 0.008 0.000 1.044 56 K CA 1.278 57.512 56.287 -0.088 0.000 0.973 56 K CB -0.004 32.466 32.500 -0.050 0.000 0.767 56 K HN 0.646 nan 8.250 nan 0.000 0.475 57 T N -2.484 112.109 114.554 0.066 0.000 2.855 57 T HA 0.241 4.591 4.350 -0.000 0.000 0.275 57 T C 0.240 175.153 174.700 0.354 0.000 1.022 57 T CA -0.799 61.396 62.100 0.159 0.000 0.977 57 T CB 1.427 70.375 68.868 0.132 0.000 1.559 57 T HN -0.096 nan 8.240 nan 0.000 0.600 58 D N -0.826 119.732 120.400 0.263 0.000 3.576 58 D HA 0.398 5.038 4.640 -0.000 0.000 0.159 58 D C -0.267 176.068 176.300 0.059 0.000 1.244 58 D CA 0.966 55.083 54.000 0.195 0.000 1.449 58 D CB 0.881 41.742 40.800 0.101 0.000 1.315 58 D HN 0.942 nan 8.370 nan 0.000 0.294 59 S N -1.158 114.543 115.700 0.002 0.000 3.522 59 S HA -0.166 4.304 4.470 -0.000 0.000 0.829 59 S C 1.121 175.688 174.600 -0.055 0.000 1.219 59 S CA 0.657 58.850 58.200 -0.011 0.000 1.016 59 S CB -1.008 62.206 63.200 0.024 0.000 0.587 59 S HN 0.841 nan 8.310 nan 0.000 0.357 60 V N 1.760 121.649 119.914 -0.042 0.000 3.141 60 V HA 0.314 4.434 4.120 -0.000 0.000 0.265 60 V C 2.337 178.409 176.094 -0.036 0.000 1.126 60 V CA 2.040 64.308 62.300 -0.052 0.000 1.141 60 V CB -1.857 29.943 31.823 -0.038 0.000 0.743 60 V HN 1.467 nan 8.190 nan 0.000 0.492 61 A N 1.874 124.688 122.820 -0.009 0.000 1.819 61 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 61 A C 1.177 178.784 177.584 0.039 0.000 1.226 61 A CA 1.410 53.459 52.037 0.019 0.000 0.608 61 A CB -0.957 18.067 19.000 0.039 0.000 0.877 61 A HN 0.646 nan 8.150 nan 0.000 0.452 62 N N -0.770 117.981 118.700 0.084 0.000 2.513 62 N HA 0.456 5.196 4.740 -0.000 0.000 0.268 62 N C 0.533 176.002 175.510 -0.067 0.000 1.180 62 N CA 0.526 53.686 53.050 0.184 0.000 0.948 62 N CB 1.247 39.995 38.487 0.435 0.000 1.083 62 N HN 0.491 nan 8.380 nan 0.000 0.455 63 R N -0.270 120.231 120.500 0.001 0.000 2.136 63 R HA -0.118 4.222 4.340 -0.000 0.000 0.394 63 R C 0.641 177.015 176.300 0.122 0.000 0.261 63 R CA 0.770 56.775 56.100 -0.159 0.000 1.414 63 R CB -0.800 29.266 30.300 -0.390 0.000 1.877 63 R HN 0.650 nan 8.270 nan 0.000 0.217 64 R N -0.628 119.934 120.500 0.103 0.000 2.086 64 R HA 0.268 4.608 4.340 -0.000 0.000 0.194 64 R C 1.416 177.808 176.300 0.153 0.000 1.312 64 R CA 0.697 56.854 56.100 0.094 0.000 1.145 64 R CB -0.412 29.886 30.300 -0.003 0.000 1.050 64 R HN -0.080 nan 8.270 nan 0.000 0.479 65 L N 1.587 122.881 121.223 0.118 0.000 2.021 65 L HA -0.213 4.127 4.340 -0.000 0.000 0.215 65 L C 2.468 179.437 176.870 0.165 0.000 1.074 65 L CA 2.313 57.226 54.840 0.121 0.000 0.760 65 L CB -0.794 41.327 42.059 0.104 0.000 0.889 65 L HN 0.329 nan 8.230 nan 0.000 0.433 66 A N -2.101 120.852 122.820 0.222 0.000 2.067 66 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 66 A C 2.167 179.896 177.584 0.242 0.000 1.156 66 A CA 0.726 52.907 52.037 0.240 0.000 0.683 66 A CB -0.711 18.509 19.000 0.365 0.000 0.808 66 A HN 0.369 nan 8.150 nan 0.000 0.455 67 F N 0.980 120.990 119.950 0.100 0.000 2.163 67 F HA 0.099 4.626 4.527 -0.000 0.000 0.297 67 F C 2.444 178.275 175.800 0.052 0.000 1.094 67 F CA 0.495 58.536 58.000 0.067 0.000 1.290 67 F CB -0.697 38.324 39.000 0.034 0.000 1.017 67 F HN 0.256 nan 8.300 nan 0.000 0.483 68 A N 1.848 124.908 122.820 0.399 0.000 1.859 68 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 68 A C 1.117 178.810 177.584 0.182 0.000 1.209 68 A CA 1.576 53.764 52.037 0.252 0.000 0.639 68 A CB -1.136 17.947 19.000 0.139 0.000 0.835 68 A HN 0.393 nan 8.150 nan 0.000 0.450 69 R N 0.030 120.608 120.500 0.131 0.000 2.449 69 R HA 0.228 4.568 4.340 -0.000 0.000 0.296 69 R C -0.520 175.815 176.300 0.058 0.000 1.047 69 R CA 0.819 56.969 56.100 0.084 0.000 1.018 69 R CB -1.165 29.176 30.300 0.068 0.000 0.962 69 R HN 0.341 nan 8.270 nan 0.000 0.428 70 T N 1.636 116.213 114.554 0.038 0.000 3.655 70 T HA -0.197 4.153 4.350 -0.000 0.000 0.396 70 T C 0.448 175.102 174.700 -0.077 0.000 0.764 70 T CA 1.106 63.205 62.100 -0.003 0.000 2.058 70 T CB -1.105 67.760 68.868 -0.004 0.000 1.737 70 T HN 0.754 nan 8.240 nan 0.000 0.746 71 R N 1.845 122.321 120.500 -0.040 0.000 2.936 71 R HA 0.143 4.483 4.340 -0.000 0.000 0.361 71 R C -0.502 175.633 176.300 -0.274 0.000 0.873 71 R CA 0.632 56.652 56.100 -0.133 0.000 1.041 71 R CB -0.037 30.354 30.300 0.151 0.000 0.924 71 R HN 0.425 nan 8.270 nan 0.000 0.401 72 D N 3.123 123.179 120.400 -0.573 0.000 2.192 72 D HA 0.071 4.711 4.640 -0.000 0.000 0.200 72 D C -0.616 175.453 176.300 -0.385 0.000 1.281 72 D CA -0.544 53.251 54.000 -0.343 0.000 0.895 72 D CB 0.527 41.228 40.800 -0.164 0.000 1.643 72 D HN 0.535 nan 8.370 nan 0.000 0.510 73 N N 1.540 120.040 118.700 -0.333 0.000 2.381 73 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 73 N C 1.502 176.967 175.510 -0.075 0.000 1.025 73 N CA 0.658 53.601 53.050 -0.178 0.000 0.888 73 N CB 0.102 38.574 38.487 -0.025 0.000 0.965 73 N HN 0.646 nan 8.380 nan 0.000 0.438 74 E N 0.872 121.031 120.200 -0.068 0.000 2.209 74 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 74 E C 1.435 178.019 176.600 -0.028 0.000 0.993 74 E CA 1.165 57.543 56.400 -0.036 0.000 0.819 74 E CB -0.026 29.654 29.700 -0.034 0.000 0.745 74 E HN 0.583 nan 8.360 nan 0.000 0.477 75 I N -1.566 118.977 120.570 -0.044 0.000 3.854 75 I HA 0.024 4.194 4.170 -0.000 0.000 0.312 75 I C 1.989 178.124 176.117 0.031 0.000 1.273 75 I CA 0.225 61.518 61.300 -0.012 0.000 1.298 75 I CB 0.330 38.317 38.000 -0.022 0.000 1.071 75 I HN 0.021 nan 8.210 nan 0.000 0.428 76 V N -0.328 119.591 119.914 0.008 0.000 2.809 76 V HA 0.148 4.268 4.120 -0.000 0.000 0.256 76 V C 2.485 178.667 176.094 0.147 0.000 1.080 76 V CA 1.280 63.650 62.300 0.117 0.000 1.102 76 V CB -1.325 30.513 31.823 0.025 0.000 0.705 76 V HN 0.423 nan 8.190 nan 0.000 0.475 77 A N 0.789 123.650 122.820 0.069 0.000 1.835 77 A HA -0.040 4.280 4.320 -0.000 0.000 0.213 77 A C 2.214 179.845 177.584 0.078 0.000 1.210 77 A CA 1.699 53.774 52.037 0.063 0.000 0.605 77 A CB -0.699 18.316 19.000 0.025 0.000 0.860 77 A HN 0.464 nan 8.150 nan 0.000 0.447 78 K N -0.645 119.786 120.400 0.051 0.000 2.281 78 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 78 K C 0.345 176.984 176.600 0.064 0.000 1.046 78 K CA 0.464 56.776 56.287 0.041 0.000 0.938 78 K CB -0.490 32.021 32.500 0.019 0.000 0.737 78 K HN 0.487 nan 8.250 nan 0.000 0.458 79 L N -0.369 120.920 121.223 0.111 0.000 2.399 79 L HA 0.166 4.506 4.340 -0.000 0.000 0.265 79 L C 0.480 177.512 176.870 0.270 0.000 1.089 79 L CA -0.334 54.565 54.840 0.098 0.000 0.802 79 L CB 0.452 42.559 42.059 0.080 0.000 1.180 79 L HN 0.230 nan 8.230 nan 0.000 0.454 80 F N -0.755 119.213 119.950 0.031 0.000 2.560 80 F HA -0.413 4.114 4.527 -0.000 0.000 0.695 80 F C 1.274 177.082 175.800 0.013 0.000 0.486 80 F CA 1.565 59.580 58.000 0.025 0.000 0.722 80 F CB -1.085 37.931 39.000 0.027 0.000 1.608 80 F HN 0.554 nan 8.300 nan 0.000 0.266 81 N N 1.314 120.152 118.700 0.229 0.000 2.542 81 N HA 0.203 4.943 4.740 -0.000 0.000 0.234 81 N C 0.736 176.281 175.510 0.059 0.000 1.257 81 N CA 1.247 54.364 53.050 0.113 0.000 0.883 81 N CB 0.586 39.125 38.487 0.087 0.000 1.197 81 N HN 0.791 nan 8.380 nan 0.000 0.488 82 E N -1.469 118.756 120.200 0.042 0.000 2.088 82 E HA 0.018 4.368 4.350 -0.000 0.000 0.273 82 E C 0.282 176.863 176.600 -0.031 0.000 1.066 82 E CA -0.131 56.268 56.400 -0.002 0.000 1.989 82 E CB -0.670 29.032 29.700 0.003 0.000 3.119 82 E HN -0.004 nan 8.360 nan 0.000 1.067 83 L N 1.617 122.839 121.223 -0.002 0.000 2.240 83 L HA 0.183 4.523 4.340 -0.000 0.000 0.211 83 L C 2.163 179.045 176.870 0.019 0.000 1.106 83 L CA 2.050 56.916 54.840 0.043 0.000 0.793 83 L CB -0.475 41.670 42.059 0.144 0.000 0.927 83 L HN 0.418 nan 8.230 nan 0.000 0.446 84 G N -0.020 108.754 108.800 -0.044 0.000 2.418 84 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 84 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 84 G C -0.826 174.052 174.900 -0.036 0.000 1.158 84 G CA 0.628 45.691 45.100 -0.061 0.000 0.771 84 G HN 0.322 nan 8.290 nan 0.000 0.545 85 P HA 0.027 nan 4.420 nan 0.000 0.212 85 P C 1.868 179.101 177.300 -0.112 0.000 1.179 85 P CA 0.726 63.794 63.100 -0.053 0.000 0.898 85 P CB -0.073 31.602 31.700 -0.041 0.000 0.775 86 R N -1.372 119.022 120.500 -0.177 0.000 2.154 86 R HA -0.128 4.212 4.340 -0.000 0.000 0.248 86 R C 0.964 176.957 176.300 -0.513 0.000 1.155 86 R CA 1.279 57.167 56.100 -0.354 0.000 0.979 86 R CB -0.732 29.293 30.300 -0.458 0.000 0.869 86 R HN 0.245 nan 8.270 nan 0.000 0.452 87 F N -1.156 118.677 119.950 -0.194 0.000 2.708 87 F HA 0.341 4.868 4.527 -0.000 0.000 0.300 87 F C 1.442 177.061 175.800 -0.302 0.000 1.118 87 F CA -0.596 57.206 58.000 -0.331 0.000 1.307 87 F CB 0.430 39.076 39.000 -0.589 0.000 0.986 87 F HN -0.067 nan 8.300 nan 0.000 0.522 88 A N -0.229 122.560 122.820 -0.053 0.000 1.970 88 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 88 A C 2.359 179.929 177.584 -0.024 0.000 1.170 88 A CA 1.717 53.730 52.037 -0.039 0.000 0.645 88 A CB -0.675 18.307 19.000 -0.031 0.000 0.816 88 A HN 0.344 nan 8.150 nan 0.000 0.447 89 S N -0.274 115.410 115.700 -0.027 0.000 2.357 89 S HA -0.039 4.431 4.470 -0.000 0.000 0.221 89 S C 1.380 175.992 174.600 0.020 0.000 1.031 89 S CA 0.481 58.676 58.200 -0.008 0.000 0.982 89 S CB -0.377 62.811 63.200 -0.020 0.000 0.853 89 S HN 0.532 nan 8.310 nan 0.000 0.458 90 R N 1.306 121.829 120.500 0.039 0.000 2.995 90 R HA 0.436 4.776 4.340 -0.000 0.000 0.287 90 R C -0.258 176.091 176.300 0.082 0.000 1.168 90 R CA 0.744 56.900 56.100 0.092 0.000 1.183 90 R CB 0.102 30.514 30.300 0.186 0.000 1.157 90 R HN 0.510 nan 8.270 nan 0.000 0.577 91 A N 0.187 123.127 122.820 0.200 0.000 2.942 91 A HA 0.404 4.724 4.320 -0.000 0.000 0.229 91 A C -0.112 177.624 177.584 0.254 0.000 1.326 91 A CA 0.025 52.204 52.037 0.236 0.000 1.355 91 A CB 0.043 19.113 19.000 0.117 0.000 1.231 91 A HN 0.894 nan 8.150 nan 0.000 0.851 92 G N -0.092 108.966 108.800 0.430 0.000 2.123 92 G HA2 0.448 4.408 3.960 -0.000 0.000 0.100 92 G HA3 0.448 4.408 3.960 -0.000 0.000 0.100 92 G C 0.708 175.452 174.900 -0.260 0.000 1.023 92 G CA 0.441 45.540 45.100 -0.002 0.000 1.101 92 G HN 1.547 nan 8.290 nan 0.000 0.331 93 G N 0.881 109.669 108.800 -0.019 0.000 2.865 93 G HA2 0.456 4.416 3.960 -0.000 0.000 0.292 93 G HA3 0.456 4.416 3.960 -0.000 0.000 0.292 93 G C 0.245 175.193 174.900 0.082 0.000 0.800 93 G CA -0.075 44.992 45.100 -0.054 0.000 1.838 93 G HN 0.419 nan 8.290 nan 0.000 0.535 94 Y N 0.744 120.842 120.300 -0.336 0.000 2.470 94 Y HA 0.332 4.882 4.550 -0.000 0.000 0.284 94 Y C 1.219 176.911 175.900 -0.346 0.000 1.188 94 Y CA -1.278 56.395 58.100 -0.712 0.000 1.269 94 Y CB -0.466 37.198 38.460 -1.326 0.000 1.094 94 Y HN 0.289 nan 8.280 nan 0.000 0.518 95 T N 0.672 115.182 114.554 -0.074 0.000 3.032 95 T HA 0.545 4.895 4.350 -0.000 0.000 0.312 95 T C -1.282 173.412 174.700 -0.009 0.000 1.078 95 T CA -0.744 61.337 62.100 -0.032 0.000 1.028 95 T CB 1.431 70.254 68.868 -0.075 0.000 1.091 95 T HN 0.126 nan 8.240 nan 0.000 0.457 96 R N 3.330 123.845 120.500 0.025 0.000 2.532 96 R HA 0.634 4.974 4.340 -0.000 0.000 0.295 96 R C 1.339 177.654 176.300 0.026 0.000 0.968 96 R CA -0.653 55.464 56.100 0.028 0.000 0.916 96 R CB 0.578 30.907 30.300 0.048 0.000 1.124 96 R HN 0.729 nan 8.270 nan 0.000 0.463 97 I N 1.238 121.818 120.570 0.017 0.000 2.585 97 I HA 0.178 4.348 4.170 -0.000 0.000 0.254 97 I C -0.150 175.993 176.117 0.044 0.000 1.129 97 I CA 0.029 61.339 61.300 0.018 0.000 1.455 97 I CB 0.084 38.084 38.000 0.001 0.000 1.111 97 I HN 0.487 nan 8.210 nan 0.000 0.433 98 L N 3.402 124.648 121.223 0.039 0.000 3.927 98 L HA -0.214 4.126 4.340 -0.000 0.000 0.540 98 L C 0.175 177.090 176.870 0.075 0.000 1.118 98 L CA 1.206 56.072 54.840 0.044 0.000 0.761 98 L CB -1.467 40.622 42.059 0.051 0.000 1.212 98 L HN 0.601 nan 8.230 nan 0.000 0.771 99 K N 0.236 120.657 120.400 0.036 0.000 2.276 99 K HA 0.472 4.792 4.320 -0.000 0.000 0.283 99 K C 1.128 177.740 176.600 0.020 0.000 1.044 99 K CA -0.202 56.106 56.287 0.035 0.000 0.944 99 K CB 1.208 33.702 32.500 -0.009 0.000 1.012 99 K HN 0.430 nan 8.250 nan 0.000 0.472 100 C N 1.123 120.458 119.300 0.058 0.000 4.187 100 C HA 0.724 5.184 4.460 -0.000 0.000 0.266 100 C C 0.971 175.931 174.990 -0.050 0.000 1.649 100 C CA 0.370 59.405 59.018 0.028 0.000 1.571 100 C CB -0.951 26.861 27.740 0.121 0.000 1.894 100 C HN 1.083 nan 8.230 nan 0.000 0.672 101 G N -1.244 107.527 108.800 -0.047 0.000 2.402 101 G HA2 0.413 4.373 3.960 -0.000 0.000 0.666 101 G HA3 0.413 4.373 3.960 -0.000 0.000 0.666 101 G C -0.852 174.013 174.900 -0.058 0.000 1.402 101 G CA -0.390 44.594 45.100 -0.194 0.000 0.920 101 G HN 1.189 nan 8.290 nan 0.000 0.651 102 F N -1.116 118.846 119.950 0.020 0.000 2.146 102 F HA -0.104 4.423 4.527 -0.000 0.000 0.375 102 F C 0.885 176.694 175.800 0.015 0.000 1.135 102 F CA 0.660 58.668 58.000 0.014 0.000 1.259 102 F CB -0.478 38.530 39.000 0.013 0.000 1.902 102 F HN 0.973 nan 8.300 nan 0.000 0.753 103 R N 2.505 123.126 120.500 0.200 0.000 2.528 103 R HA 0.770 5.110 4.340 -0.000 0.000 0.271 103 R C 1.231 177.579 176.300 0.079 0.000 1.056 103 R CA 0.070 56.234 56.100 0.107 0.000 1.117 103 R CB 1.150 31.488 30.300 0.063 0.000 1.085 103 R HN 0.598 nan 8.270 nan 0.000 0.530 104 A N 3.159 126.009 122.820 0.050 0.000 2.365 104 A HA -0.152 4.168 4.320 -0.000 0.000 0.201 104 A C 1.812 179.406 177.584 0.017 0.000 1.169 104 A CA 1.839 53.893 52.037 0.029 0.000 0.869 104 A CB -2.022 16.990 19.000 0.020 0.000 0.810 104 A HN 0.967 nan 8.150 nan 0.000 0.540 105 G N 0.684 109.491 108.800 0.012 0.000 2.955 105 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.210 105 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.210 105 G C 0.345 175.250 174.900 0.008 0.000 1.364 105 G CA 1.313 46.417 45.100 0.007 0.000 0.788 105 G HN 0.943 nan 8.290 nan 0.000 0.715 106 D N -0.149 120.260 120.400 0.016 0.000 2.414 106 D HA 0.014 4.654 4.640 -0.000 0.000 0.242 106 D C 0.191 176.516 176.300 0.042 0.000 1.129 106 D CA -0.474 53.539 54.000 0.022 0.000 0.885 106 D CB 0.160 40.974 40.800 0.024 0.000 1.198 106 D HN 0.312 nan 8.370 nan 0.000 0.437 107 N N 0.745 119.469 118.700 0.041 0.000 3.103 107 N HA 0.235 4.975 4.740 -0.000 0.000 0.305 107 N C -1.111 174.497 175.510 0.163 0.000 1.232 107 N CA -0.359 52.740 53.050 0.083 0.000 1.190 107 N CB -0.167 38.323 38.487 0.005 0.000 1.461 107 N HN 0.512 nan 8.380 nan 0.000 0.538 108 A N 2.577 125.485 122.820 0.145 0.000 2.318 108 A HA 0.449 4.769 4.320 -0.000 0.000 0.317 108 A C -2.402 175.239 177.584 0.095 0.000 1.159 108 A CA -1.582 50.520 52.037 0.108 0.000 0.799 108 A CB 0.964 19.999 19.000 0.058 0.000 1.194 108 A HN 0.285 nan 8.150 nan 0.000 0.479 109 P HA 0.045 nan 4.420 nan 0.000 0.258 109 P C -0.447 176.838 177.300 -0.026 0.000 1.187 109 P CA 0.729 63.806 63.100 -0.039 0.000 0.767 109 P CB 0.295 31.956 31.700 -0.066 0.000 0.770 110 M N 2.464 122.051 119.600 -0.022 0.000 2.613 110 M HA 0.749 5.229 4.480 -0.000 0.000 0.301 110 M C 0.447 176.740 176.300 -0.011 0.000 1.205 110 M CA -0.758 54.529 55.300 -0.022 0.000 0.950 110 M CB 1.931 34.526 32.600 -0.007 0.000 1.585 110 M HN 0.364 nan 8.290 nan 0.000 0.490 111 A N 0.218 123.019 122.820 -0.033 0.000 2.765 111 A HA 0.804 5.124 4.320 -0.000 0.000 0.305 111 A C -2.109 175.465 177.584 -0.016 0.000 1.229 111 A CA -0.467 51.591 52.037 0.035 0.000 0.653 111 A CB 1.401 20.402 19.000 0.001 0.000 1.375 111 A HN 0.756 nan 8.150 nan 0.000 0.540 112 Y N -0.132 120.148 120.300 -0.033 0.000 2.489 112 Y HA 0.367 4.917 4.550 -0.000 0.000 0.339 112 Y C -0.456 175.432 175.900 -0.021 0.000 1.135 112 Y CA -0.110 57.975 58.100 -0.025 0.000 1.321 112 Y CB 1.473 39.923 38.460 -0.017 0.000 1.098 112 Y HN 0.650 nan 8.280 nan 0.000 0.590 113 I N 4.391 124.979 120.570 0.030 0.000 2.352 113 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 113 I C -0.496 175.646 176.117 0.043 0.000 1.036 113 I CA 0.199 61.513 61.300 0.022 0.000 1.336 113 I CB 0.377 38.360 38.000 -0.028 0.000 1.407 113 I HN 0.556 nan 8.210 nan 0.000 0.497 114 E N 8.288 128.528 120.200 0.067 0.000 2.356 114 E HA 0.297 4.647 4.350 -0.000 0.000 0.275 114 E C -1.599 175.060 176.600 0.097 0.000 0.904 114 E CA -0.771 55.681 56.400 0.087 0.000 0.757 114 E CB 1.850 31.618 29.700 0.113 0.000 1.232 114 E HN 0.654 nan 8.360 nan 0.000 0.442 115 L N 2.861 124.161 121.223 0.130 0.000 2.514 115 L HA 0.035 4.375 4.340 -0.000 0.000 0.280 115 L C 1.864 178.889 176.870 0.258 0.000 1.223 115 L CA -0.416 54.554 54.840 0.217 0.000 0.864 115 L CB 0.306 42.549 42.059 0.307 0.000 1.118 115 L HN 0.462 nan 8.230 nan 0.000 0.494 116 V N 1.148 121.287 119.914 0.374 0.000 2.490 116 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 116 V C 1.450 177.674 176.094 0.218 0.000 1.061 116 V CA 2.016 64.497 62.300 0.301 0.000 1.064 116 V CB -0.675 31.363 31.823 0.358 0.000 0.670 116 V HN 1.040 nan 8.190 nan 0.000 0.461 117 D N -0.006 120.512 120.400 0.198 0.000 2.538 117 D HA -0.047 4.593 4.640 -0.000 0.000 0.234 117 D C 1.301 177.595 176.300 -0.009 0.000 1.191 117 D CA -0.170 53.811 54.000 -0.032 0.000 0.828 117 D CB -0.577 40.029 40.800 -0.323 0.000 0.981 117 D HN 0.260 nan 8.370 nan 0.000 0.490 118 R N 1.003 121.534 120.500 0.051 0.000 3.192 118 R HA 0.035 4.375 4.340 -0.000 0.000 0.264 118 R C 0.090 176.402 176.300 0.020 0.000 1.464 118 R CA -0.073 56.050 56.100 0.039 0.000 1.309 118 R CB -0.373 29.966 30.300 0.066 0.000 1.283 118 R HN 0.123 nan 8.270 nan 0.000 0.584 119 S N 0.009 115.710 115.700 0.003 0.000 3.870 119 S HA 0.001 4.471 4.470 -0.000 0.000 0.198 119 S C 0.295 174.892 174.600 -0.006 0.000 1.336 119 S CA -0.519 57.679 58.200 -0.003 0.000 1.049 119 S CB -0.042 63.151 63.200 -0.011 0.000 1.412 119 S HN 0.331 nan 8.310 nan 0.000 0.448 120 E N 0.000 120.200 120.200 0.000 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 120 E CB 0.000 29.704 29.700 0.007 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440