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 1gp7_1_B DATA FIRST_RESID 1 DATA SEQUENCE HLIQFGNMIQ cTVPGFLSWI KYADYGcYcG AGGSGTPVDK LDRccQVHDN DATA SEQUENCE cYTQAQKLPA cSSIMDSPYV KIYSYDcSER TVTcKADNDE cAAFIcNcDR DATA SEQUENCE VAAHcFAASP YNNNNYNIDT TTRc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.332 175.328 0.006 0.000 0.993 1 H CA 0.000 55.968 56.048 -0.134 0.000 1.023 1 H CB 0.000 29.664 29.762 -0.164 0.000 1.292 2 L N 4.429 125.707 121.223 0.092 0.000 2.129 2 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 2 L C 2.515 179.547 176.870 0.271 0.000 1.087 2 L CA 1.650 56.655 54.840 0.274 0.000 0.757 2 L CB -0.646 41.521 42.059 0.181 0.000 0.896 2 L HN 0.683 nan 8.230 nan 0.000 0.434 3 I N -1.332 119.489 120.570 0.418 0.000 2.286 3 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 3 I C 2.351 178.497 176.117 0.049 0.000 1.115 3 I CA 1.051 62.413 61.300 0.102 0.000 1.392 3 I CB -0.210 37.767 38.000 -0.037 0.000 1.065 3 I HN 0.420 nan 8.210 nan 0.000 0.418 4 Q N -0.009 119.841 119.800 0.084 0.000 2.123 4 Q HA -0.194 4.146 4.340 -0.000 0.000 0.199 4 Q C 2.229 178.272 176.000 0.072 0.000 0.966 4 Q CA 1.472 57.297 55.803 0.038 0.000 0.845 4 Q CB -0.262 28.398 28.738 -0.129 0.000 0.907 4 Q HN 0.535 nan 8.270 nan 0.000 0.439 5 F N 1.315 121.274 119.950 0.015 0.000 2.161 5 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 5 F C 2.036 177.821 175.800 -0.024 0.000 1.089 5 F CA 1.065 59.073 58.000 0.014 0.000 1.282 5 F CB -0.129 38.938 39.000 0.112 0.000 1.010 5 F HN 0.086 nan 8.300 nan 0.000 0.485 6 G N 0.115 108.850 108.800 -0.108 0.000 2.418 6 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.217 6 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.217 6 G C 1.235 176.084 174.900 -0.085 0.000 1.158 6 G CA 1.165 46.147 45.100 -0.197 0.000 0.771 6 G HN 0.470 nan 8.290 nan 0.000 0.545 7 N N -0.141 118.546 118.700 -0.021 0.000 2.244 7 N HA 0.006 4.746 4.740 -0.000 0.000 0.183 7 N C 2.321 177.851 175.510 0.033 0.000 1.016 7 N CA 0.721 53.804 53.050 0.054 0.000 0.866 7 N CB -0.154 38.430 38.487 0.163 0.000 0.980 7 N HN 0.262 nan 8.380 nan 0.000 0.430 8 M N 0.534 120.099 119.600 -0.058 0.000 2.117 8 M HA -0.126 4.353 4.480 -0.000 0.000 0.262 8 M C 1.928 178.145 176.300 -0.140 0.000 1.065 8 M CA 1.377 56.619 55.300 -0.096 0.000 1.114 8 M CB -0.377 32.142 32.600 -0.135 0.000 1.361 8 M HN 0.179 nan 8.290 nan 0.000 0.408 9 I N -0.256 120.188 120.570 -0.210 0.000 2.286 9 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 9 I C 2.420 178.463 176.117 -0.123 0.000 1.115 9 I CA 1.178 62.338 61.300 -0.234 0.000 1.392 9 I CB -0.445 37.383 38.000 -0.285 0.000 1.065 9 I HN 0.314 nan 8.210 nan 0.000 0.418 10 Q N -0.108 119.660 119.800 -0.053 0.000 2.297 10 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 10 Q C 2.252 178.235 176.000 -0.028 0.000 0.962 10 Q CA 1.167 56.959 55.803 -0.017 0.000 0.879 10 Q CB -0.468 28.287 28.738 0.028 0.000 0.947 10 Q HN 0.591 nan 8.270 nan 0.000 0.462 11 c N -0.610 117.974 118.600 -0.026 0.000 2.457 11 c HA -0.013 4.557 4.570 -0.000 0.000 0.278 11 c C 2.401 176.458 174.090 -0.056 0.000 1.309 11 c CA 1.670 57.991 56.329 -0.013 0.000 1.735 11 c CB -0.871 41.659 42.510 0.034 0.000 1.992 11 c HN 0.710 nan 8.230 nan 0.000 0.493 12 T N -2.579 111.904 114.554 -0.117 0.000 3.040 12 T HA 0.261 4.611 4.350 -0.000 0.000 0.250 12 T C 0.272 174.922 174.700 -0.084 0.000 1.058 12 T CA 0.279 62.300 62.100 -0.132 0.000 0.988 12 T CB 0.049 68.755 68.868 -0.270 0.000 0.993 12 T HN 0.189 nan 8.240 nan 0.000 0.519 13 V N 4.067 123.933 119.914 -0.079 0.000 2.465 13 V HA 0.373 4.493 4.120 -0.000 0.000 0.263 13 V C -2.625 173.441 176.094 -0.047 0.000 0.981 13 V CA -2.188 60.084 62.300 -0.046 0.000 0.838 13 V CB 1.164 32.962 31.823 -0.042 0.000 1.068 13 V HN 0.261 nan 8.190 nan 0.000 0.458 14 P HA 0.363 nan 4.420 nan 0.000 0.264 14 P C 0.316 177.526 177.300 -0.150 0.000 1.183 14 P CA 1.089 64.124 63.100 -0.108 0.000 0.763 14 P CB 1.448 33.087 31.700 -0.101 0.000 0.807 15 G N 1.573 110.224 108.800 -0.250 0.000 2.341 15 G HA2 0.310 4.270 3.960 -0.000 0.000 0.293 15 G HA3 0.310 4.270 3.960 -0.000 0.000 0.293 15 G C -2.024 172.644 174.900 -0.387 0.000 1.298 15 G CA -0.856 44.051 45.100 -0.321 0.000 0.868 15 G HN 0.197 nan 8.290 nan 0.000 0.540 16 F N 0.612 120.545 119.950 -0.029 0.000 2.385 16 F HA 0.602 5.129 4.527 -0.001 0.000 0.360 16 F C 0.791 176.561 175.800 -0.049 0.000 1.122 16 F CA -0.689 57.298 58.000 -0.020 0.000 1.090 16 F CB 1.556 40.538 39.000 -0.030 0.000 1.150 16 F HN 0.329 nan 8.300 nan 0.000 0.472 17 L N 2.256 123.583 121.223 0.173 0.000 3.717 17 L HA -0.304 4.035 4.340 -0.000 0.000 0.414 17 L C 1.880 178.665 176.870 -0.142 0.000 1.228 17 L CA 1.126 55.971 54.840 0.008 0.000 0.918 17 L CB -2.517 39.475 42.059 -0.111 0.000 1.865 17 L HN 0.738 nan 8.230 nan 0.000 0.922 18 S N -1.113 114.595 115.700 0.014 0.000 2.419 18 S HA -0.219 4.251 4.470 -0.000 0.000 0.235 18 S C 1.704 176.405 174.600 0.169 0.000 1.019 18 S CA 1.134 59.362 58.200 0.046 0.000 0.982 18 S CB -0.674 62.596 63.200 0.116 0.000 0.789 18 S HN 0.738 nan 8.310 nan 0.000 0.490 19 W N 2.066 123.433 121.300 0.112 0.000 2.350 19 W HA -0.067 4.593 4.660 -0.000 0.000 0.289 19 W C 1.564 178.171 176.519 0.148 0.000 1.215 19 W CA 0.530 57.945 57.345 0.117 0.000 1.236 19 W CB -0.939 28.533 29.460 0.020 0.000 1.130 19 W HN 0.302 nan 8.180 nan 0.000 0.541 20 I N 1.790 121.833 120.570 -0.878 0.000 2.264 20 I HA -0.294 3.875 4.170 -0.000 0.000 0.248 20 I C 2.398 178.369 176.117 -0.243 0.000 1.111 20 I CA 1.500 62.271 61.300 -0.881 0.000 1.382 20 I CB -0.568 36.875 38.000 -0.929 0.000 1.060 20 I HN -0.186 nan 8.210 nan 0.000 0.418 21 K N 0.063 120.295 120.400 -0.279 0.000 2.432 21 K HA -0.055 4.265 4.320 -0.000 0.000 0.196 21 K C 0.948 177.443 176.600 -0.175 0.000 1.038 21 K CA 1.086 57.176 56.287 -0.328 0.000 0.986 21 K CB -0.124 31.934 32.500 -0.736 0.000 0.782 21 K HN 0.441 nan 8.250 nan 0.000 0.485 22 Y N -1.046 119.291 120.300 0.061 0.000 2.481 22 Y HA 0.253 4.803 4.550 -0.000 0.000 0.247 22 Y C 1.702 177.678 175.900 0.127 0.000 1.151 22 Y CA -0.095 57.985 58.100 -0.033 0.000 1.238 22 Y CB 0.576 38.895 38.460 -0.235 0.000 1.179 22 Y HN -0.036 nan 8.280 nan 0.000 0.524 23 A N -0.778 122.243 122.820 0.336 0.000 2.115 23 A HA 0.068 4.388 4.320 -0.000 0.000 0.211 23 A C 0.098 177.850 177.584 0.280 0.000 1.169 23 A CA 0.888 53.147 52.037 0.371 0.000 0.787 23 A CB 0.217 19.503 19.000 0.477 0.000 0.858 23 A HN 0.201 nan 8.150 nan 0.000 0.474 24 D N -1.199 119.354 120.400 0.254 0.000 2.405 24 D HA 0.425 5.065 4.640 -0.000 0.000 0.264 24 D C -1.562 174.812 176.300 0.122 0.000 1.240 24 D CA -0.202 53.870 54.000 0.120 0.000 0.893 24 D CB 0.124 40.914 40.800 -0.017 0.000 1.198 24 D HN 0.173 nan 8.370 nan 0.000 0.514 25 Y N 2.035 122.345 120.300 0.017 0.000 2.513 25 Y HA 0.522 5.071 4.550 -0.001 0.000 0.340 25 Y C 0.642 176.527 175.900 -0.024 0.000 1.055 25 Y CA 0.351 58.439 58.100 -0.019 0.000 1.020 25 Y CB 1.624 40.069 38.460 -0.026 0.000 1.301 25 Y HN 0.474 nan 8.280 nan 0.000 0.453 26 G N 2.114 110.756 108.800 -0.262 0.000 2.591 26 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.278 26 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.278 26 G C 0.660 175.555 174.900 -0.009 0.000 1.293 26 G CA 0.015 45.064 45.100 -0.085 0.000 0.930 26 G HN 1.069 nan 8.290 nan 0.000 0.562 27 c N -1.056 117.570 118.600 0.044 0.000 2.594 27 c HA 0.372 4.941 4.570 -0.000 0.000 0.265 27 c C 1.956 175.871 174.090 -0.292 0.000 1.351 27 c CA 1.298 57.560 56.329 -0.112 0.000 1.744 27 c CB -1.308 41.126 42.510 -0.127 0.000 1.890 27 c HN 0.503 nan 8.230 nan 0.000 0.551 28 Y N -1.490 118.870 120.300 0.099 0.000 2.526 28 Y HA 0.206 4.755 4.550 -0.001 0.000 0.265 28 Y C 1.556 177.554 175.900 0.165 0.000 1.092 28 Y CA -0.219 57.955 58.100 0.124 0.000 1.277 28 Y CB -0.207 38.329 38.460 0.126 0.000 1.228 28 Y HN 0.065 nan 8.280 nan 0.000 0.507 29 c N 2.724 121.515 118.600 0.318 0.000 2.459 29 c HA 0.645 5.214 4.570 -0.000 0.000 0.358 29 c C 1.018 175.254 174.090 0.242 0.000 1.162 29 c CA 0.085 56.594 56.329 0.300 0.000 1.559 29 c CB -1.788 40.888 42.510 0.277 0.000 2.132 29 c HN 0.664 nan 8.230 nan 0.000 0.536 30 G N 1.974 110.918 108.800 0.239 0.000 2.334 30 G HA2 0.504 4.464 3.960 -0.000 0.000 0.566 30 G HA3 0.504 4.464 3.960 -0.000 0.000 0.566 30 G C -0.399 174.589 174.900 0.146 0.000 1.413 30 G CA -0.460 44.753 45.100 0.188 0.000 0.993 30 G HN 1.376 nan 8.290 nan 0.000 0.642 31 A N 0.164 123.055 122.820 0.119 0.000 2.610 31 A HA 0.535 4.855 4.320 -0.000 0.000 0.250 31 A C 2.197 179.816 177.584 0.059 0.000 0.978 31 A CA 2.712 54.800 52.037 0.084 0.000 0.827 31 A CB -0.744 18.285 19.000 0.049 0.000 0.867 31 A HN 2.928 nan 8.150 nan 0.000 0.495 32 G N 1.600 110.445 108.800 0.075 0.000 2.682 32 G HA2 0.452 4.412 3.960 -0.000 0.000 0.256 32 G HA3 0.452 4.412 3.960 -0.000 0.000 0.256 32 G C 0.773 175.672 174.900 -0.002 0.000 1.333 32 G CA 0.245 45.372 45.100 0.046 0.000 0.904 32 G HN 3.047 nan 8.290 nan 0.000 0.569 33 G N -2.204 106.535 108.800 -0.103 0.000 2.498 33 G HA2 0.804 4.763 3.960 -0.000 0.000 0.301 33 G HA3 0.804 4.763 3.960 -0.000 0.000 0.301 33 G C -0.586 174.044 174.900 -0.450 0.000 1.577 33 G CA 0.989 45.829 45.100 -0.434 0.000 0.868 33 G HN 2.694 nan 8.290 nan 0.000 0.599 34 S N -0.140 115.133 115.700 -0.712 0.000 2.615 34 S HA 0.986 5.456 4.470 -0.000 0.000 0.268 34 S C 0.539 175.037 174.600 -0.169 0.000 1.146 34 S CA 0.403 58.450 58.200 -0.255 0.000 0.818 34 S CB 1.274 64.403 63.200 -0.118 0.000 1.111 34 S HN 2.936 nan 8.310 nan 0.000 0.465 35 G N 0.663 109.489 108.800 0.043 0.000 2.593 35 G HA2 0.011 3.971 3.960 -0.000 0.000 0.237 35 G HA3 0.011 3.971 3.960 -0.000 0.000 0.237 35 G C -0.323 174.706 174.900 0.215 0.000 1.312 35 G CA -0.172 44.979 45.100 0.086 0.000 0.896 35 G HN 1.674 nan 8.290 nan 0.000 0.574 36 T N 3.261 117.914 114.554 0.167 0.000 2.795 36 T HA 0.600 4.950 4.350 -0.000 0.000 0.282 36 T C -2.352 172.481 174.700 0.220 0.000 0.980 36 T CA -0.541 61.663 62.100 0.174 0.000 1.012 36 T CB 1.748 70.670 68.868 0.090 0.000 0.936 36 T HN 0.523 nan 8.240 nan 0.000 0.457 37 P HA 0.013 nan 4.420 nan 0.000 0.263 37 P C 1.315 178.694 177.300 0.131 0.000 1.195 37 P CA -0.249 62.979 63.100 0.214 0.000 0.762 37 P CB 0.383 32.124 31.700 0.068 0.000 0.799 38 V N 0.450 120.437 119.914 0.121 0.000 2.490 38 V HA -0.099 4.021 4.120 -0.000 0.000 0.250 38 V C 0.601 176.731 176.094 0.059 0.000 1.061 38 V CA 1.951 64.285 62.300 0.056 0.000 1.064 38 V CB -1.113 30.705 31.823 -0.007 0.000 0.670 38 V HN 0.619 nan 8.190 nan 0.000 0.461 39 D N -2.079 118.379 120.400 0.096 0.000 2.851 39 D HA 0.151 4.791 4.640 -0.000 0.000 0.339 39 D C 0.809 177.164 176.300 0.091 0.000 1.347 39 D CA -0.160 53.892 54.000 0.086 0.000 0.888 39 D CB 1.163 42.019 40.800 0.092 0.000 1.431 39 D HN -0.048 nan 8.370 nan 0.000 0.509 40 K N -0.845 119.599 120.400 0.072 0.000 2.063 40 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 40 K C 1.923 178.570 176.600 0.078 0.000 1.048 40 K CA 1.324 57.650 56.287 0.065 0.000 0.928 40 K CB -0.252 32.282 32.500 0.057 0.000 0.713 40 K HN 0.287 nan 8.250 nan 0.000 0.442 41 L N 1.747 123.005 121.223 0.059 0.000 2.046 41 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 41 L C 1.834 178.738 176.870 0.058 0.000 1.077 41 L CA 2.076 56.914 54.840 -0.003 0.000 0.747 41 L CB -0.779 41.111 42.059 -0.282 0.000 0.896 41 L HN 0.253 nan 8.230 nan 0.000 0.432 42 D N -0.779 119.714 120.400 0.155 0.000 2.144 42 D HA -0.210 4.429 4.640 -0.000 0.000 0.199 42 D C 2.255 178.651 176.300 0.160 0.000 0.984 42 D CA 0.703 54.849 54.000 0.243 0.000 0.834 42 D CB -0.084 40.889 40.800 0.289 0.000 0.955 42 D HN 0.120 nan 8.370 nan 0.000 0.465 43 R N 0.086 120.641 120.500 0.093 0.000 2.096 43 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 43 R C 2.326 178.650 176.300 0.041 0.000 1.127 43 R CA 0.762 56.871 56.100 0.014 0.000 0.968 43 R CB -1.094 29.218 30.300 0.020 0.000 0.861 43 R HN 0.318 nan 8.270 nan 0.000 0.440 44 c N -0.530 118.150 118.600 0.133 0.000 2.413 44 c HA -0.155 4.415 4.570 -0.000 0.000 0.276 44 c C 2.976 177.204 174.090 0.229 0.000 1.248 44 c CA 0.674 57.121 56.329 0.197 0.000 1.742 44 c CB -1.132 41.620 42.510 0.402 0.000 2.017 44 c HN 0.563 nan 8.230 nan 0.000 0.481 45 c N -0.249 118.533 118.600 0.304 0.000 2.440 45 c HA -0.131 4.438 4.570 -0.000 0.000 0.278 45 c C 2.760 176.969 174.090 0.198 0.000 1.295 45 c CA 1.057 57.581 56.329 0.325 0.000 1.738 45 c CB -1.571 41.166 42.510 0.379 0.000 1.987 45 c HN 0.698 nan 8.230 nan 0.000 0.492 46 Q N 0.839 120.629 119.800 -0.016 0.000 2.084 46 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 46 Q C 2.168 178.098 176.000 -0.117 0.000 0.978 46 Q CA 1.947 57.551 55.803 -0.332 0.000 0.844 46 Q CB -0.037 28.219 28.738 -0.803 0.000 0.898 46 Q HN 0.522 nan 8.270 nan 0.000 0.426 47 V N 0.743 120.620 119.914 -0.061 0.000 2.343 47 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 47 V C 2.452 178.535 176.094 -0.018 0.000 1.051 47 V CA 2.167 64.446 62.300 -0.035 0.000 1.036 47 V CB -0.946 30.861 31.823 -0.025 0.000 0.654 47 V HN 0.575 nan 8.190 nan 0.000 0.451 48 H N 0.023 119.026 119.070 -0.111 0.000 2.387 48 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 48 H C 2.122 177.298 175.328 -0.253 0.000 1.099 48 H CA 2.019 57.928 56.048 -0.232 0.000 1.315 48 H CB 0.093 29.697 29.762 -0.264 0.000 1.380 48 H HN 0.429 nan 8.280 nan 0.000 0.513 49 D N 0.343 120.697 120.400 -0.077 0.000 2.084 49 D HA -0.144 4.495 4.640 -0.000 0.000 0.194 49 D C 2.011 178.308 176.300 -0.004 0.000 0.990 49 D CA 0.868 54.849 54.000 -0.031 0.000 0.826 49 D CB -0.440 40.456 40.800 0.159 0.000 0.971 49 D HN 0.396 nan 8.370 nan 0.000 0.453 50 N N 0.348 119.055 118.700 0.012 0.000 2.061 50 N HA -0.161 4.578 4.740 -0.000 0.000 0.193 50 N C 2.027 177.568 175.510 0.051 0.000 1.030 50 N CA 0.691 53.761 53.050 0.034 0.000 0.856 50 N CB -1.066 37.431 38.487 0.017 0.000 1.023 50 N HN 0.241 nan 8.380 nan 0.000 0.424 51 c N 0.490 119.092 118.600 0.003 0.000 2.401 51 c HA -0.163 4.407 4.570 -0.000 0.000 0.276 51 c C 2.480 176.696 174.090 0.210 0.000 1.233 51 c CA 0.484 56.846 56.329 0.054 0.000 1.753 51 c CB -1.419 41.023 42.510 -0.114 0.000 2.029 51 c HN 0.370 nan 8.230 nan 0.000 0.478 52 Y N 0.975 121.168 120.300 -0.179 0.000 2.242 52 Y HA -0.085 4.464 4.550 -0.000 0.000 0.291 52 Y C 2.839 178.684 175.900 -0.091 0.000 1.137 52 Y CA 1.929 59.907 58.100 -0.202 0.000 1.181 52 Y CB -1.312 36.944 38.460 -0.339 0.000 0.989 52 Y HN 0.343 nan 8.280 nan 0.000 0.527 53 T N -0.365 114.265 114.554 0.127 0.000 2.821 53 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 53 T C 1.823 176.543 174.700 0.032 0.000 1.046 53 T CA 1.411 63.556 62.100 0.074 0.000 1.139 53 T CB -0.146 68.768 68.868 0.077 0.000 0.871 53 T HN 0.408 nan 8.240 nan 0.000 0.454 54 Q N 0.386 120.228 119.800 0.070 0.000 2.167 54 Q HA 0.057 4.397 4.340 -0.000 0.000 0.202 54 Q C 2.680 178.561 176.000 -0.198 0.000 0.970 54 Q CA 1.187 56.995 55.803 0.009 0.000 0.855 54 Q CB -0.230 28.623 28.738 0.192 0.000 0.911 54 Q HN 0.541 nan 8.270 nan 0.000 0.438 55 A N 0.930 123.691 122.820 -0.098 0.000 1.930 55 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 55 A C 1.906 179.352 177.584 -0.231 0.000 1.175 55 A CA 1.285 53.161 52.037 -0.269 0.000 0.627 55 A CB -0.351 18.619 19.000 -0.051 0.000 0.815 55 A HN 0.329 nan 8.150 nan 0.000 0.443 56 Q N -0.571 119.142 119.800 -0.145 0.000 2.224 56 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 56 Q C 1.648 177.587 176.000 -0.102 0.000 0.970 56 Q CA 1.149 56.889 55.803 -0.105 0.000 0.865 56 Q CB -0.023 28.686 28.738 -0.049 0.000 0.922 56 Q HN 0.475 nan 8.270 nan 0.000 0.445 57 K N 0.195 120.524 120.400 -0.119 0.000 2.262 57 K HA 0.029 4.348 4.320 -0.000 0.000 0.200 57 K C 0.546 177.054 176.600 -0.152 0.000 1.049 57 K CA -0.028 56.193 56.287 -0.109 0.000 0.979 57 K CB -0.186 32.261 32.500 -0.088 0.000 0.773 57 K HN 0.118 nan 8.250 nan 0.000 0.474 58 L N 4.889 125.963 121.223 -0.247 0.000 2.628 58 L HA -0.025 4.314 4.340 -0.000 0.000 0.274 58 L C -1.376 175.383 176.870 -0.184 0.000 1.209 58 L CA -0.662 54.004 54.840 -0.291 0.000 0.930 58 L CB 0.392 42.148 42.059 -0.506 0.000 1.183 58 L HN -0.016 nan 8.230 nan 0.000 0.492 59 P HA -0.235 nan 4.420 nan 0.000 0.217 59 P C 1.099 178.348 177.300 -0.085 0.000 1.148 59 P CA 1.807 64.852 63.100 -0.092 0.000 0.828 59 P CB 0.057 31.713 31.700 -0.073 0.000 0.783 60 A N -0.538 122.222 122.820 -0.100 0.000 2.070 60 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 60 A C 2.135 179.677 177.584 -0.070 0.000 1.159 60 A CA 1.405 53.397 52.037 -0.075 0.000 0.656 60 A CB -1.568 17.390 19.000 -0.072 0.000 0.800 60 A HN 0.305 nan 8.150 nan 0.000 0.453 61 c N -0.174 118.368 118.600 -0.096 0.000 2.625 61 c HA 0.316 4.886 4.570 -0.000 0.000 0.285 61 c C 1.415 175.469 174.090 -0.061 0.000 1.279 61 c CA 0.296 56.577 56.329 -0.080 0.000 1.698 61 c CB -1.649 40.794 42.510 -0.111 0.000 1.821 61 c HN 0.638 nan 8.230 nan 0.000 0.600 62 S N 0.476 116.143 115.700 -0.054 0.000 3.473 62 S HA -0.246 4.224 4.470 -0.000 0.000 0.339 62 S C 0.813 175.391 174.600 -0.037 0.000 1.148 62 S CA 0.833 59.009 58.200 -0.040 0.000 0.969 62 S CB -1.572 61.611 63.200 -0.028 0.000 0.936 62 S HN 0.855 nan 8.310 nan 0.000 0.530 63 S N -1.194 114.477 115.700 -0.048 0.000 3.445 63 S HA -0.216 4.253 4.470 -0.000 0.000 0.319 63 S C 0.253 174.836 174.600 -0.027 0.000 1.209 63 S CA 1.104 59.280 58.200 -0.039 0.000 0.934 63 S CB -1.225 61.958 63.200 -0.029 0.000 0.999 63 S HN 0.760 nan 8.310 nan 0.000 0.582 64 I N 2.240 122.792 120.570 -0.030 0.000 2.278 64 I HA 0.078 4.248 4.170 -0.000 0.000 0.296 64 I C 1.678 177.786 176.117 -0.015 0.000 1.121 64 I CA -0.567 60.722 61.300 -0.017 0.000 1.267 64 I CB 0.555 38.545 38.000 -0.017 0.000 1.447 64 I HN 0.207 nan 8.210 nan 0.000 0.509 65 M N 3.676 123.280 119.600 0.005 0.000 2.108 65 M HA -0.214 4.266 4.480 -0.000 0.000 0.257 65 M C 1.631 177.977 176.300 0.077 0.000 1.071 65 M CA 1.764 57.083 55.300 0.032 0.000 1.093 65 M CB -1.058 31.572 32.600 0.050 0.000 1.345 65 M HN 0.619 nan 8.290 nan 0.000 0.403 66 D N -0.992 119.463 120.400 0.092 0.000 2.324 66 D HA 0.032 4.672 4.640 -0.000 0.000 0.235 66 D C 1.405 177.745 176.300 0.067 0.000 1.095 66 D CA 0.277 54.391 54.000 0.190 0.000 0.871 66 D CB -0.478 40.397 40.800 0.126 0.000 0.906 66 D HN 0.114 nan 8.370 nan 0.000 0.522 67 S N 1.600 117.273 115.700 -0.044 0.000 2.359 67 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 67 S C -0.581 173.876 174.600 -0.238 0.000 1.039 67 S CA 1.563 59.698 58.200 -0.109 0.000 1.042 67 S CB -0.953 62.182 63.200 -0.107 0.000 0.915 67 S HN 0.434 nan 8.310 nan 0.000 0.439 68 P HA -0.086 nan 4.420 nan 0.000 0.225 68 P C 0.416 177.199 177.300 -0.861 0.000 1.148 68 P CA 1.193 63.754 63.100 -0.898 0.000 0.779 68 P CB -0.144 30.615 31.700 -1.569 0.000 0.780 69 Y N -0.012 120.115 120.300 -0.288 0.000 2.389 69 Y HA 0.006 4.556 4.550 -0.001 0.000 0.292 69 Y C 2.455 178.156 175.900 -0.332 0.000 1.117 69 Y CA 0.783 58.770 58.100 -0.188 0.000 1.195 69 Y CB -0.721 37.678 38.460 -0.102 0.000 1.076 69 Y HN -0.164 nan 8.280 nan 0.000 0.548 70 V N -2.403 117.434 119.914 -0.129 0.000 3.612 70 V HA 0.263 4.382 4.120 -0.000 0.000 0.268 70 V C 0.515 176.611 176.094 0.004 0.000 1.365 70 V CA -0.332 61.853 62.300 -0.192 0.000 1.044 70 V CB -0.154 31.636 31.823 -0.054 0.000 0.820 70 V HN -0.000 nan 8.190 nan 0.000 0.444 71 K N 2.373 122.758 120.400 -0.024 0.000 2.453 71 K HA 0.177 4.496 4.320 -0.000 0.000 0.280 71 K C -0.365 176.238 176.600 0.006 0.000 1.045 71 K CA 0.225 56.518 56.287 0.011 0.000 1.059 71 K CB -0.437 32.064 32.500 0.002 0.000 0.901 71 K HN 0.588 nan 8.250 nan 0.000 0.475 72 I N 7.232 127.806 120.570 0.008 0.000 2.337 72 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 72 I C -0.194 175.913 176.117 -0.017 0.000 1.046 72 I CA -0.830 60.424 61.300 -0.076 0.000 1.324 72 I CB -0.009 37.968 38.000 -0.038 0.000 1.409 72 I HN 0.625 nan 8.210 nan 0.000 0.494 73 Y N 3.754 124.119 120.300 0.108 0.000 2.631 73 Y HA 0.679 5.229 4.550 -0.001 0.000 0.328 73 Y C 0.022 176.015 175.900 0.155 0.000 1.118 73 Y CA -2.012 56.151 58.100 0.106 0.000 1.206 73 Y CB 0.709 39.222 38.460 0.088 0.000 1.337 73 Y HN 0.359 nan 8.280 nan 0.000 0.515 74 S N 1.440 117.406 115.700 0.443 0.000 2.474 74 S HA 0.628 5.098 4.470 -0.000 0.000 0.321 74 S C -1.373 173.441 174.600 0.358 0.000 1.080 74 S CA -0.466 57.919 58.200 0.309 0.000 1.106 74 S CB -0.628 62.659 63.200 0.145 0.000 0.984 74 S HN 0.734 nan 8.310 nan 0.000 0.464 75 Y N 1.830 122.249 120.300 0.199 0.000 2.669 75 Y HA 0.867 5.416 4.550 -0.001 0.000 0.335 75 Y C -1.022 174.932 175.900 0.090 0.000 1.116 75 Y CA -1.396 56.780 58.100 0.127 0.000 1.081 75 Y CB 0.807 39.364 38.460 0.161 0.000 1.297 75 Y HN 0.507 nan 8.280 nan 0.000 0.484 76 D N -0.116 120.285 120.400 0.003 0.000 2.732 76 D HA 0.496 5.136 4.640 -0.000 0.000 0.229 76 D C -1.910 174.431 176.300 0.068 0.000 1.152 76 D CA -0.311 53.626 54.000 -0.105 0.000 0.854 76 D CB 2.227 43.009 40.800 -0.031 0.000 1.590 76 D HN 1.006 nan 8.370 nan 0.000 0.468 77 c N 3.084 121.694 118.600 0.016 0.000 2.396 77 c HA 0.912 5.482 4.570 -0.000 0.000 0.321 77 c C -1.513 172.602 174.090 0.043 0.000 1.233 77 c CA -0.082 56.302 56.329 0.092 0.000 1.440 77 c CB -0.293 42.298 42.510 0.135 0.000 2.110 77 c HN 0.636 nan 8.230 nan 0.000 0.473 78 S N 3.413 119.144 115.700 0.052 0.000 2.582 78 S HA 0.566 5.036 4.470 -0.000 0.000 0.287 78 S C -0.738 173.885 174.600 0.039 0.000 1.146 78 S CA -0.324 57.896 58.200 0.032 0.000 0.941 78 S CB 1.229 64.441 63.200 0.020 0.000 1.115 78 S HN 1.165 nan 8.310 nan 0.000 0.458 79 E N 1.386 121.603 120.200 0.029 0.000 2.340 79 E HA -0.196 4.154 4.350 -0.000 0.000 0.240 79 E C 0.083 176.709 176.600 0.044 0.000 1.154 79 E CA 1.037 57.454 56.400 0.029 0.000 0.717 79 E CB -1.708 28.008 29.700 0.026 0.000 1.250 79 E HN 0.868 nan 8.360 nan 0.000 0.386 80 R N -1.961 118.563 120.500 0.040 0.000 3.847 80 R HA -0.208 4.131 4.340 -0.000 0.000 0.304 80 R C -0.484 175.878 176.300 0.103 0.000 1.203 80 R CA 1.569 57.695 56.100 0.043 0.000 0.835 80 R CB -2.080 28.240 30.300 0.033 0.000 1.253 80 R HN 0.301 nan 8.270 nan 0.000 0.516 81 T N -0.225 114.407 114.554 0.130 0.000 2.841 81 T HA 0.580 4.930 4.350 -0.000 0.000 0.283 81 T C -0.183 174.648 174.700 0.217 0.000 1.000 81 T CA -0.652 61.591 62.100 0.238 0.000 0.977 81 T CB 2.535 71.483 68.868 0.133 0.000 0.979 81 T HN -0.057 nan 8.240 nan 0.000 0.446 82 V N 3.528 123.664 119.914 0.370 0.000 2.513 82 V HA 0.789 4.909 4.120 -0.000 0.000 0.299 82 V C 0.267 176.488 176.094 0.211 0.000 1.035 82 V CA -0.696 61.765 62.300 0.269 0.000 0.889 82 V CB 1.798 33.723 31.823 0.171 0.000 0.988 82 V HN 1.135 nan 8.190 nan 0.000 0.440 83 T N 0.553 115.208 114.554 0.169 0.000 2.909 83 T HA 0.465 4.815 4.350 -0.000 0.000 0.299 83 T C -0.777 173.989 174.700 0.109 0.000 1.073 83 T CA -0.619 61.538 62.100 0.095 0.000 0.999 83 T CB 1.298 70.202 68.868 0.059 0.000 1.098 83 T HN 0.556 nan 8.240 nan 0.000 0.477 84 c N 4.431 123.058 118.600 0.046 0.000 2.265 84 c HA 0.532 5.101 4.570 -0.000 0.000 0.332 84 c C 0.791 174.905 174.090 0.040 0.000 1.248 84 c CA -1.061 55.291 56.329 0.038 0.000 1.727 84 c CB -0.502 41.975 42.510 -0.056 0.000 2.348 84 c HN 0.790 nan 8.230 nan 0.000 0.519 85 K N 1.971 122.411 120.400 0.066 0.000 2.397 85 K HA 0.085 4.405 4.320 -0.000 0.000 0.265 85 K C 1.083 177.704 176.600 0.036 0.000 0.982 85 K CA 0.050 56.364 56.287 0.044 0.000 0.931 85 K CB 0.325 32.853 32.500 0.047 0.000 0.943 85 K HN 0.772 nan 8.250 nan 0.000 0.501 86 A N 1.579 124.414 122.820 0.024 0.000 2.119 86 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 86 A C 0.885 178.484 177.584 0.026 0.000 1.152 86 A CA 1.286 53.335 52.037 0.020 0.000 0.708 86 A CB -0.422 18.586 19.000 0.013 0.000 0.805 86 A HN 0.752 nan 8.150 nan 0.000 0.460 87 D N -0.436 119.983 120.400 0.031 0.000 2.332 87 D HA 0.022 4.661 4.640 -0.000 0.000 0.244 87 D C -0.052 176.276 176.300 0.046 0.000 1.136 87 D CA -0.108 53.912 54.000 0.033 0.000 0.884 87 D CB -0.975 39.842 40.800 0.029 0.000 0.906 87 D HN 0.449 nan 8.370 nan 0.000 0.520 88 N N 0.873 119.604 118.700 0.052 0.000 2.498 88 N HA 0.238 4.978 4.740 -0.000 0.000 0.287 88 N C -0.498 175.043 175.510 0.051 0.000 1.097 88 N CA -0.830 52.261 53.050 0.068 0.000 0.973 88 N CB 0.963 39.496 38.487 0.077 0.000 1.153 88 N HN 0.179 nan 8.380 nan 0.000 0.472 89 D N 0.063 120.495 120.400 0.053 0.000 2.398 89 D HA 0.028 4.667 4.640 -0.000 0.000 0.247 89 D C 0.740 177.065 176.300 0.042 0.000 1.227 89 D CA -0.232 53.791 54.000 0.038 0.000 0.980 89 D CB 0.577 41.396 40.800 0.031 0.000 1.106 89 D HN 0.440 nan 8.370 nan 0.000 0.493 90 E N -0.647 119.571 120.200 0.030 0.000 2.065 90 E HA -0.272 4.078 4.350 -0.000 0.000 0.201 90 E C 1.881 178.511 176.600 0.049 0.000 1.016 90 E CA 1.639 58.059 56.400 0.033 0.000 0.818 90 E CB -0.249 29.456 29.700 0.008 0.000 0.749 90 E HN 0.598 nan 8.360 nan 0.000 0.453 91 c N 0.327 118.941 118.600 0.023 0.000 2.436 91 c HA -0.082 4.488 4.570 -0.000 0.000 0.277 91 c C 2.925 177.060 174.090 0.076 0.000 1.241 91 c CA 1.293 57.634 56.329 0.019 0.000 1.721 91 c CB -1.027 41.474 42.510 -0.015 0.000 2.043 91 c HN 0.518 nan 8.230 nan 0.000 0.472 92 A N 0.494 123.363 122.820 0.082 0.000 1.908 92 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 92 A C 2.497 180.146 177.584 0.108 0.000 1.181 92 A CA 2.442 54.560 52.037 0.135 0.000 0.627 92 A CB -1.246 17.844 19.000 0.150 0.000 0.818 92 A HN 0.919 nan 8.150 nan 0.000 0.445 93 A N -1.351 121.516 122.820 0.077 0.000 1.902 93 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 93 A C 2.072 179.659 177.584 0.005 0.000 1.181 93 A CA 1.646 53.699 52.037 0.026 0.000 0.623 93 A CB -0.706 18.318 19.000 0.040 0.000 0.818 93 A HN 0.677 nan 8.150 nan 0.000 0.443 94 F N 0.538 120.442 119.950 -0.076 0.000 2.113 94 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 94 F C 1.966 177.692 175.800 -0.123 0.000 1.103 94 F CA 1.723 59.669 58.000 -0.089 0.000 1.248 94 F CB -0.175 38.780 39.000 -0.076 0.000 0.999 94 F HN 0.171 nan 8.300 nan 0.000 0.475 95 I N -0.805 119.830 120.570 0.108 0.000 2.286 95 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 95 I C 2.777 178.756 176.117 -0.230 0.000 1.115 95 I CA 1.160 62.444 61.300 -0.028 0.000 1.392 95 I CB -0.790 37.222 38.000 0.019 0.000 1.065 95 I HN 0.374 nan 8.210 nan 0.000 0.418 96 c N 1.468 119.807 118.600 -0.436 0.000 2.425 96 c HA -0.143 4.426 4.570 -0.000 0.000 0.277 96 c C 2.700 176.479 174.090 -0.518 0.000 1.280 96 c CA 1.229 56.992 56.329 -0.943 0.000 1.744 96 c CB -1.313 40.700 42.510 -0.828 0.000 1.989 96 c HN 0.505 nan 8.230 nan 0.000 0.491 97 N N 0.029 118.507 118.700 -0.370 0.000 2.331 97 N HA -0.085 4.655 4.740 -0.000 0.000 0.180 97 N C 1.712 177.035 175.510 -0.312 0.000 1.019 97 N CA 1.579 54.440 53.050 -0.315 0.000 0.881 97 N CB -0.534 37.755 38.487 -0.330 0.000 0.972 97 N HN 0.589 nan 8.380 nan 0.000 0.435 98 c N 1.207 119.601 118.600 -0.342 0.000 2.432 98 c HA -0.090 4.479 4.570 -0.000 0.000 0.277 98 c C 2.266 176.269 174.090 -0.144 0.000 1.249 98 c CA 0.503 56.686 56.329 -0.243 0.000 1.725 98 c CB -0.723 41.705 42.510 -0.135 0.000 2.028 98 c HN 0.428 nan 8.230 nan 0.000 0.477 99 D N -0.025 120.263 120.400 -0.187 0.000 2.117 99 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 99 D C 2.286 178.485 176.300 -0.167 0.000 0.982 99 D CA 0.797 54.623 54.000 -0.290 0.000 0.828 99 D CB -0.568 40.127 40.800 -0.174 0.000 0.967 99 D HN 0.455 nan 8.370 nan 0.000 0.464 100 R N 0.837 121.236 120.500 -0.168 0.000 2.094 100 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 100 R C 2.123 178.419 176.300 -0.007 0.000 1.137 100 R CA 1.295 57.352 56.100 -0.072 0.000 0.943 100 R CB -0.396 29.862 30.300 -0.069 0.000 0.850 100 R HN 0.029 nan 8.270 nan 0.000 0.433 101 V N 0.999 120.870 119.914 -0.072 0.000 2.343 101 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 101 V C 2.519 178.541 176.094 -0.120 0.000 1.051 101 V CA 1.917 64.179 62.300 -0.063 0.000 1.036 101 V CB -0.758 31.003 31.823 -0.104 0.000 0.654 101 V HN 0.573 nan 8.190 nan 0.000 0.451 102 A N 0.024 122.710 122.820 -0.224 0.000 1.877 102 A HA -0.128 4.191 4.320 -0.000 0.000 0.216 102 A C 2.450 179.579 177.584 -0.757 0.000 1.186 102 A CA 2.135 53.879 52.037 -0.488 0.000 0.620 102 A CB -0.873 17.737 19.000 -0.650 0.000 0.822 102 A HN 0.571 nan 8.150 nan 0.000 0.443 103 A N -1.234 121.318 122.820 -0.448 0.000 1.908 103 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 103 A C 2.085 179.433 177.584 -0.393 0.000 1.181 103 A CA 1.712 53.468 52.037 -0.467 0.000 0.627 103 A CB -0.940 17.874 19.000 -0.311 0.000 0.818 103 A HN 0.674 nan 8.150 nan 0.000 0.445 104 H N -1.640 117.326 119.070 -0.174 0.000 2.428 104 H HA -0.112 4.444 4.556 -0.001 0.000 0.296 104 H C 2.401 177.694 175.328 -0.059 0.000 1.062 104 H CA 1.282 57.275 56.048 -0.092 0.000 1.350 104 H CB -0.522 29.196 29.762 -0.074 0.000 1.403 104 H HN 0.607 nan 8.280 nan 0.000 0.533 105 c N 0.797 119.402 118.600 0.008 0.000 2.446 105 c HA -0.143 4.427 4.570 -0.000 0.000 0.277 105 c C 2.677 176.877 174.090 0.183 0.000 1.275 105 c CA 0.294 56.659 56.329 0.060 0.000 1.727 105 c CB -1.541 40.980 42.510 0.018 0.000 2.010 105 c HN 0.316 nan 8.230 nan 0.000 0.486 106 F N 1.906 121.814 119.950 -0.070 0.000 2.075 106 F HA -0.013 4.513 4.527 -0.000 0.000 0.297 106 F C 2.697 178.457 175.800 -0.066 0.000 1.113 106 F CA 1.284 59.212 58.000 -0.119 0.000 1.218 106 F CB -1.753 37.000 39.000 -0.411 0.000 0.984 106 F HN 0.294 nan 8.300 nan 0.000 0.472 107 A N -0.227 122.658 122.820 0.109 0.000 1.978 107 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 107 A C 2.218 179.855 177.584 0.088 0.000 1.170 107 A CA 1.693 53.769 52.037 0.065 0.000 0.636 107 A CB -1.049 17.956 19.000 0.008 0.000 0.810 107 A HN 0.268 nan 8.150 nan 0.000 0.448 108 A N -0.937 121.943 122.820 0.100 0.000 2.307 108 A HA 0.479 4.799 4.320 -0.000 0.000 0.218 108 A C 0.724 178.360 177.584 0.087 0.000 1.228 108 A CA 0.307 52.395 52.037 0.085 0.000 0.857 108 A CB -0.081 18.964 19.000 0.076 0.000 0.897 108 A HN 0.272 nan 8.150 nan 0.000 0.495 109 S N 1.796 117.562 115.700 0.110 0.000 2.482 109 S HA 0.571 5.041 4.470 -0.000 0.000 0.303 109 S C -2.743 171.919 174.600 0.102 0.000 1.091 109 S CA -1.047 57.213 58.200 0.099 0.000 1.057 109 S CB 1.625 64.888 63.200 0.105 0.000 1.031 109 S HN 0.328 nan 8.310 nan 0.000 0.485 110 P HA 0.133 nan 4.420 nan 0.000 0.271 110 P C -1.402 175.962 177.300 0.107 0.000 1.218 110 P CA -0.259 62.899 63.100 0.098 0.000 0.780 110 P CB 0.363 32.108 31.700 0.075 0.000 0.901 111 Y N 2.737 123.045 120.300 0.013 0.000 2.335 111 Y HA 0.299 4.849 4.550 -0.001 0.000 0.339 111 Y C 0.092 176.038 175.900 0.077 0.000 0.987 111 Y CA -0.682 57.413 58.100 -0.009 0.000 1.140 111 Y CB 0.751 39.150 38.460 -0.101 0.000 1.173 111 Y HN 0.284 nan 8.280 nan 0.000 0.486 112 N N 4.717 123.411 118.700 -0.009 0.000 2.437 112 N HA 0.106 4.846 4.740 -0.000 0.000 0.259 112 N C -0.029 175.507 175.510 0.043 0.000 0.983 112 N CA -0.063 53.025 53.050 0.063 0.000 0.937 112 N CB 0.592 39.096 38.487 0.028 0.000 1.122 112 N HN 0.885 nan 8.380 nan 0.000 0.499 113 N N 2.443 121.249 118.700 0.176 0.000 2.205 113 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 113 N C 0.674 176.234 175.510 0.083 0.000 1.015 113 N CA 0.890 54.064 53.050 0.206 0.000 0.862 113 N CB 0.073 38.650 38.487 0.151 0.000 0.986 113 N HN 0.551 nan 8.380 nan 0.000 0.429 114 N N 0.611 119.313 118.700 0.003 0.000 2.550 114 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 114 N C 0.145 175.566 175.510 -0.147 0.000 1.110 114 N CA 0.651 53.674 53.050 -0.045 0.000 0.912 114 N CB -0.146 38.319 38.487 -0.038 0.000 0.968 114 N HN 0.488 nan 8.380 nan 0.000 0.448 115 N N -0.512 118.013 118.700 -0.293 0.000 2.230 115 N HA -0.022 4.717 4.740 -0.000 0.000 0.202 115 N C -0.510 174.492 175.510 -0.845 0.000 1.119 115 N CA -0.275 52.409 53.050 -0.611 0.000 0.851 115 N CB 0.340 38.317 38.487 -0.849 0.000 0.990 115 N HN 0.146 nan 8.380 nan 0.000 0.497 116 Y N 2.202 122.196 120.300 -0.510 0.000 2.304 116 Y HA 0.106 4.656 4.550 -0.001 0.000 0.328 116 Y C 0.753 176.559 175.900 -0.157 0.000 1.123 116 Y CA -0.856 57.095 58.100 -0.250 0.000 1.218 116 Y CB 0.223 38.711 38.460 0.048 0.000 1.207 116 Y HN 0.147 nan 8.280 nan 0.000 0.495 117 N N 4.357 122.514 118.700 -0.905 0.000 2.699 117 N HA -0.261 4.478 4.740 -0.000 0.000 0.256 117 N C -0.942 174.347 175.510 -0.367 0.000 0.993 117 N CA 0.409 53.033 53.050 -0.710 0.000 0.759 117 N CB -0.831 37.079 38.487 -0.961 0.000 0.906 117 N HN 0.621 nan 8.380 nan 0.000 0.541 118 I N -1.786 118.611 120.570 -0.288 0.000 2.970 118 I HA 0.352 4.521 4.170 -0.000 0.000 0.310 118 I C 0.529 176.555 176.117 -0.151 0.000 1.010 118 I CA -0.630 60.551 61.300 -0.198 0.000 1.228 118 I CB 0.531 38.414 38.000 -0.195 0.000 1.433 118 I HN -0.002 nan 8.210 nan 0.000 0.573 119 D N 1.310 121.642 120.400 -0.114 0.000 2.422 119 D HA 0.149 4.789 4.640 -0.000 0.000 0.227 119 D C 1.274 177.525 176.300 -0.083 0.000 1.190 119 D CA 0.281 54.228 54.000 -0.089 0.000 0.905 119 D CB 0.535 41.293 40.800 -0.069 0.000 1.034 119 D HN 0.801 nan 8.370 nan 0.000 0.507 120 T N -0.375 114.127 114.554 -0.087 0.000 2.803 120 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 120 T C 1.541 176.200 174.700 -0.068 0.000 1.052 120 T CA 1.430 63.479 62.100 -0.085 0.000 1.136 120 T CB -0.686 68.127 68.868 -0.093 0.000 0.864 120 T HN 0.398 nan 8.240 nan 0.000 0.467 121 T N -1.273 113.246 114.554 -0.057 0.000 3.500 121 T HA 0.424 4.774 4.350 -0.000 0.000 0.244 121 T C 0.723 175.400 174.700 -0.039 0.000 0.962 121 T CA 0.154 62.227 62.100 -0.045 0.000 0.932 121 T CB -0.414 68.431 68.868 -0.038 0.000 1.096 121 T HN 0.412 nan 8.240 nan 0.000 0.617 122 T N 0.185 114.714 114.554 -0.043 0.000 3.466 122 T HA 0.156 4.506 4.350 -0.000 0.000 0.281 122 T C 1.500 176.179 174.700 -0.036 0.000 0.857 122 T CA -0.506 61.572 62.100 -0.036 0.000 0.961 122 T CB 0.309 69.154 68.868 -0.039 0.000 1.211 122 T HN 0.262 nan 8.240 nan 0.000 0.559 123 R N 0.235 120.708 120.500 -0.045 0.000 2.362 123 R HA 0.430 4.769 4.340 -0.000 0.000 0.227 123 R C 0.180 176.459 176.300 -0.034 0.000 0.905 123 R CA 0.146 56.221 56.100 -0.042 0.000 1.067 123 R CB 0.124 30.389 30.300 -0.058 0.000 1.078 123 R HN 0.347 nan 8.270 nan 0.000 0.516 124 c N 0.000 118.575 118.600 -0.041 0.000 2.653 124 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 124 c CA 0.000 56.305 56.329 -0.040 0.000 1.963 124 c CB 0.000 42.459 42.510 -0.085 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568