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 2xce_1_A DATA FIRST_RESID 2 DATA SEQUENCE TMQIKIKYLD ETQTRISKIE QGDWIDLRAA EDVTIKKDEF KLVPLGVAME DATA SEQUENCE LPEGYEAHVV PRSSTYKNFG VIQTNSMGVI DESYKGDNDF WFFPAYALRD DATA SEQUENCE TEIKKGDRIC QFRIMKKMPA VELVEVEHL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.668 174.700 -0.054 0.000 1.109 2 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 2 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 3 M N 1.976 121.526 119.600 -0.083 0.000 2.180 3 M HA 0.367 4.848 4.480 0.000 0.000 0.358 3 M C 0.218 176.463 176.300 -0.091 0.000 1.233 3 M CA -0.485 54.750 55.300 -0.109 0.000 1.114 3 M CB 1.344 33.822 32.600 -0.203 0.000 1.594 3 M HN 0.515 nan 8.290 nan 0.000 0.467 4 Q N 3.608 123.365 119.800 -0.072 0.000 2.243 4 Q HA 0.526 4.866 4.340 0.000 0.000 0.252 4 Q C -0.997 174.970 176.000 -0.055 0.000 0.909 4 Q CA -0.122 55.649 55.803 -0.053 0.000 0.922 4 Q CB 1.834 30.549 28.738 -0.037 0.000 1.215 4 Q HN 0.639 nan 8.270 nan 0.000 0.427 5 I N 2.524 123.069 120.570 -0.042 0.000 2.389 5 I HA 0.252 4.422 4.170 0.000 0.000 0.288 5 I C -0.184 175.903 176.117 -0.049 0.000 0.999 5 I CA -0.626 60.653 61.300 -0.035 0.000 1.129 5 I CB 1.414 39.412 38.000 -0.003 0.000 1.288 5 I HN 0.281 nan 8.210 nan 0.000 0.444 6 K N 6.590 126.953 120.400 -0.061 0.000 2.322 6 K HA 0.501 4.822 4.320 0.000 0.000 0.283 6 K C -0.703 175.813 176.600 -0.141 0.000 1.042 6 K CA -0.236 56.004 56.287 -0.080 0.000 0.958 6 K CB 1.754 34.212 32.500 -0.071 0.000 0.984 6 K HN 0.497 nan 8.250 nan 0.000 0.473 7 I N 2.274 122.741 120.570 -0.173 0.000 2.498 7 I HA 0.225 4.395 4.170 0.000 0.000 0.290 7 I C -1.055 174.854 176.117 -0.346 0.000 1.032 7 I CA -0.629 60.471 61.300 -0.333 0.000 1.073 7 I CB 1.156 38.911 38.000 -0.409 0.000 1.251 7 I HN 0.435 nan 8.210 nan 0.000 0.426 8 K N 6.969 127.130 120.400 -0.398 0.000 2.274 8 K HA 0.363 4.683 4.320 0.000 0.000 0.262 8 K C -1.778 174.643 176.600 -0.299 0.000 0.961 8 K CA -0.471 55.662 56.287 -0.256 0.000 0.833 8 K CB 1.165 33.562 32.500 -0.171 0.000 1.102 8 K HN 0.527 nan 8.250 nan 0.000 0.436 9 Y N 2.590 122.935 120.300 0.075 0.000 2.301 9 Y HA 0.048 4.598 4.550 0.000 0.000 0.325 9 Y C 1.343 177.368 175.900 0.208 0.000 1.203 9 Y CA -0.513 57.661 58.100 0.124 0.000 1.255 9 Y CB 1.014 39.499 38.460 0.041 0.000 1.232 9 Y HN 0.573 nan 8.280 nan 0.000 0.501 10 L N 1.445 122.832 121.223 0.274 0.000 2.131 10 L HA -0.061 4.279 4.340 0.000 0.000 0.210 10 L C -0.076 176.794 176.870 -0.000 0.000 1.092 10 L CA 1.903 56.696 54.840 -0.078 0.000 0.759 10 L CB -0.620 41.217 42.059 -0.371 0.000 0.903 10 L HN 0.943 nan 8.230 nan 0.000 0.435 11 D N -4.161 116.278 120.400 0.066 0.000 2.738 11 D HA 0.045 4.685 4.640 0.000 0.000 0.308 11 D C 0.275 176.596 176.300 0.034 0.000 1.311 11 D CA 0.025 54.047 54.000 0.036 0.000 0.799 11 D CB -0.053 40.741 40.800 -0.010 0.000 1.332 11 D HN 0.113 nan 8.370 nan 0.000 0.441 12 E N -0.963 119.238 120.200 0.002 0.000 2.347 12 E HA -0.128 4.222 4.350 0.000 0.000 0.196 12 E C 1.221 177.788 176.600 -0.056 0.000 1.008 12 E CA 1.386 57.768 56.400 -0.029 0.000 0.852 12 E CB -0.391 29.296 29.700 -0.023 0.000 0.783 12 E HN 0.520 nan 8.360 nan 0.000 0.505 13 T N -1.391 113.140 114.554 -0.039 0.000 3.067 13 T HA -0.038 4.313 4.350 0.000 0.000 0.261 13 T C 0.863 175.533 174.700 -0.051 0.000 1.110 13 T CA -0.168 61.906 62.100 -0.043 0.000 1.113 13 T CB 0.014 68.865 68.868 -0.028 0.000 0.917 13 T HN -0.048 nan 8.240 nan 0.000 0.499 14 Q N 2.632 122.404 119.800 -0.047 0.000 2.330 14 Q HA 0.189 4.529 4.340 0.000 0.000 0.279 14 Q C -0.147 175.767 176.000 -0.145 0.000 1.024 14 Q CA 0.384 56.167 55.803 -0.033 0.000 0.900 14 Q CB 0.427 29.225 28.738 0.100 0.000 1.221 14 Q HN 0.291 nan 8.270 nan 0.000 0.396 15 T N 3.944 118.448 114.554 -0.082 0.000 2.799 15 T HA 0.127 4.477 4.350 0.000 0.000 0.296 15 T C 0.419 175.008 174.700 -0.185 0.000 0.947 15 T CA -0.391 61.644 62.100 -0.109 0.000 1.141 15 T CB 0.179 69.028 68.868 -0.031 0.000 0.891 15 T HN 0.193 nan 8.240 nan 0.000 0.533 16 R N 2.767 123.076 120.500 -0.320 0.000 2.537 16 R HA 0.204 4.544 4.340 0.000 0.000 0.280 16 R C 1.300 177.584 176.300 -0.027 0.000 1.058 16 R CA -0.431 55.457 56.100 -0.355 0.000 1.057 16 R CB -0.104 30.007 30.300 -0.316 0.000 0.973 16 R HN 0.752 nan 8.270 nan 0.000 0.438 17 I N -1.374 119.286 120.570 0.151 0.000 3.936 17 I HA 0.336 4.507 4.170 0.000 0.000 0.330 17 I C -0.381 175.799 176.117 0.106 0.000 1.509 17 I CA -0.349 61.029 61.300 0.129 0.000 1.126 17 I CB 0.905 39.004 38.000 0.165 0.000 1.115 17 I HN 0.133 nan 8.210 nan 0.000 0.424 18 S N 3.688 119.445 115.700 0.096 0.000 2.505 18 S HA 0.407 4.877 4.470 0.000 0.000 0.276 18 S C -0.093 174.528 174.600 0.035 0.000 1.274 18 S CA -0.328 57.910 58.200 0.063 0.000 1.053 18 S CB 0.624 63.859 63.200 0.058 0.000 0.919 18 S HN 0.611 nan 8.310 nan 0.000 0.490 19 K N 1.644 122.058 120.400 0.024 0.000 2.533 19 K HA 0.445 4.765 4.320 0.000 0.000 0.284 19 K C -1.142 175.460 176.600 0.004 0.000 1.025 19 K CA -1.033 55.261 56.287 0.012 0.000 0.900 19 K CB 0.630 33.138 32.500 0.012 0.000 1.519 19 K HN 0.294 nan 8.250 nan 0.000 0.432 20 I N 2.616 123.186 120.570 0.000 0.000 2.752 20 I HA -0.008 4.162 4.170 0.000 0.000 0.286 20 I C -0.067 176.044 176.117 -0.009 0.000 1.180 20 I CA 0.703 62.000 61.300 -0.005 0.000 1.404 20 I CB -0.032 37.966 38.000 -0.004 0.000 1.389 20 I HN 0.522 nan 8.210 nan 0.000 0.549 21 E N 7.168 127.357 120.200 -0.018 0.000 2.151 21 E HA 0.291 4.641 4.350 0.000 0.000 0.275 21 E C -0.327 176.256 176.600 -0.029 0.000 0.936 21 E CA -0.417 55.965 56.400 -0.030 0.000 0.777 21 E CB 1.794 31.464 29.700 -0.050 0.000 1.108 21 E HN 0.479 nan 8.360 nan 0.000 0.401 22 Q N 0.931 120.718 119.800 -0.022 0.000 2.263 22 Q HA 0.287 4.627 4.340 0.000 0.000 0.337 22 Q C 0.533 176.524 176.000 -0.014 0.000 0.906 22 Q CA -0.124 55.670 55.803 -0.015 0.000 1.124 22 Q CB 0.944 29.680 28.738 -0.004 0.000 1.255 22 Q HN 0.929 nan 8.270 nan 0.000 0.435 23 G N 0.784 109.563 108.800 -0.035 0.000 2.175 23 G HA2 -0.196 3.764 3.960 0.000 0.000 0.244 23 G HA3 -0.196 3.764 3.960 0.000 0.000 0.244 23 G C -0.066 174.829 174.900 -0.009 0.000 0.982 23 G CA -0.210 44.868 45.100 -0.037 0.000 0.641 23 G HN 0.387 nan 8.290 nan 0.000 0.527 24 D N 0.087 120.497 120.400 0.016 0.000 2.372 24 D HA 0.364 5.004 4.640 0.000 0.000 0.243 24 D C 0.891 177.237 176.300 0.078 0.000 1.121 24 D CA -0.142 53.913 54.000 0.092 0.000 0.898 24 D CB 0.362 41.204 40.800 0.070 0.000 1.202 24 D HN 0.248 nan 8.370 nan 0.000 0.428 25 W N 0.967 122.206 121.300 -0.102 0.000 2.123 25 W HA 0.202 4.862 4.660 -0.000 0.000 0.351 25 W C 0.598 177.011 176.519 -0.177 0.000 1.292 25 W CA -0.093 57.156 57.345 -0.161 0.000 1.263 25 W CB 0.041 29.463 29.460 -0.065 0.000 1.165 25 W HN 0.108 nan 8.180 nan 0.000 0.590 26 I N 2.572 123.099 120.570 -0.071 0.000 2.406 26 I HA 0.102 4.272 4.170 0.000 0.000 0.290 26 I C -0.452 175.760 176.117 0.157 0.000 0.999 26 I CA -1.076 60.189 61.300 -0.058 0.000 1.124 26 I CB 1.199 39.011 38.000 -0.313 0.000 1.289 26 I HN 0.105 nan 8.210 nan 0.000 0.441 27 D N 7.010 127.504 120.400 0.155 0.000 2.351 27 D HA 0.416 5.056 4.640 0.000 0.000 0.251 27 D C -0.258 176.158 176.300 0.193 0.000 1.137 27 D CA 0.216 54.318 54.000 0.170 0.000 0.879 27 D CB 1.153 42.017 40.800 0.108 0.000 1.181 27 D HN 0.248 nan 8.370 nan 0.000 0.448 28 L N 2.394 123.737 121.223 0.199 0.000 2.334 28 L HA 0.615 4.955 4.340 0.000 0.000 0.270 28 L C 0.251 177.166 176.870 0.076 0.000 1.018 28 L CA -0.953 53.979 54.840 0.154 0.000 0.811 28 L CB 1.282 43.454 42.059 0.189 0.000 1.271 28 L HN 0.105 nan 8.230 nan 0.000 0.443 29 R N 0.571 121.111 120.500 0.066 0.000 2.744 29 R HA 0.636 4.976 4.340 0.000 0.000 0.279 29 R C -0.802 175.513 176.300 0.025 0.000 0.977 29 R CA -0.631 55.486 56.100 0.028 0.000 0.906 29 R CB 1.826 32.151 30.300 0.041 0.000 1.197 29 R HN 0.692 nan 8.270 nan 0.000 0.463 30 A N 1.340 124.149 122.820 -0.019 0.000 2.520 30 A HA 0.372 4.692 4.320 0.000 0.000 0.245 30 A C 0.994 178.583 177.584 0.010 0.000 1.072 30 A CA 0.473 52.503 52.037 -0.013 0.000 0.761 30 A CB 0.096 19.054 19.000 -0.069 0.000 1.004 30 A HN 0.922 nan 8.150 nan 0.000 0.499 31 A N 2.002 124.835 122.820 0.023 0.000 2.123 31 A HA 0.301 4.621 4.320 0.000 0.000 0.214 31 A C 0.755 178.334 177.584 -0.007 0.000 1.152 31 A CA 1.242 53.287 52.037 0.014 0.000 0.728 31 A CB -0.239 18.766 19.000 0.009 0.000 0.814 31 A HN 1.012 nan 8.150 nan 0.000 0.464 32 E N -0.855 119.340 120.200 -0.010 0.000 2.416 32 E HA 0.286 4.636 4.350 0.000 0.000 0.280 32 E C -2.089 174.501 176.600 -0.016 0.000 1.055 32 E CA -0.995 55.396 56.400 -0.015 0.000 0.825 32 E CB 0.232 29.919 29.700 -0.022 0.000 1.312 32 E HN -0.052 nan 8.360 nan 0.000 0.452 33 D N 0.628 121.020 120.400 -0.014 0.000 2.455 33 D HA 0.305 4.945 4.640 0.000 0.000 0.241 33 D C -0.642 175.648 176.300 -0.017 0.000 1.138 33 D CA 0.242 54.235 54.000 -0.011 0.000 0.877 33 D CB 1.378 42.176 40.800 -0.004 0.000 1.187 33 D HN 0.255 nan 8.370 nan 0.000 0.451 34 V N 2.478 122.380 119.914 -0.021 0.000 2.569 34 V HA 0.259 4.379 4.120 0.000 0.000 0.301 34 V C 0.102 176.189 176.094 -0.013 0.000 1.044 34 V CA -0.739 61.547 62.300 -0.023 0.000 0.874 34 V CB 2.162 33.968 31.823 -0.029 0.000 1.002 34 V HN 0.467 nan 8.190 nan 0.000 0.424 35 T N 6.576 121.123 114.554 -0.011 0.000 2.799 35 T HA 0.720 5.070 4.350 0.000 0.000 0.286 35 T C -0.291 174.401 174.700 -0.014 0.000 0.973 35 T CA -0.052 62.046 62.100 -0.003 0.000 1.035 35 T CB 0.631 69.497 68.868 -0.004 0.000 0.932 35 T HN 0.442 nan 8.240 nan 0.000 0.469 36 I N 2.859 123.424 120.570 -0.007 0.000 2.499 36 I HA 0.389 4.560 4.170 0.000 0.000 0.288 36 I C -0.001 176.101 176.117 -0.026 0.000 1.048 36 I CA -1.074 60.211 61.300 -0.025 0.000 1.062 36 I CB 2.140 40.126 38.000 -0.023 0.000 1.238 36 I HN 0.327 nan 8.210 nan 0.000 0.426 37 K N 4.112 124.489 120.400 -0.039 0.000 2.202 37 K HA 0.248 4.568 4.320 0.000 0.000 0.264 37 K C 0.055 176.614 176.600 -0.068 0.000 1.010 37 K CA -0.706 55.558 56.287 -0.038 0.000 0.940 37 K CB 0.872 33.354 32.500 -0.029 0.000 0.983 37 K HN 0.433 nan 8.250 nan 0.000 0.475 38 K N 2.096 122.467 120.400 -0.048 0.000 2.530 38 K HA -0.212 4.108 4.320 0.000 0.000 0.280 38 K C -0.627 175.910 176.600 -0.105 0.000 1.004 38 K CA 0.822 57.074 56.287 -0.058 0.000 1.071 38 K CB 0.111 32.606 32.500 -0.008 0.000 0.876 38 K HN 0.618 nan 8.250 nan 0.000 0.487 39 D N 1.681 121.951 120.400 -0.218 0.000 3.012 39 D HA -0.160 4.480 4.640 0.000 0.000 0.222 39 D C -0.680 175.394 176.300 -0.376 0.000 1.167 39 D CA 1.271 55.089 54.000 -0.304 0.000 0.854 39 D CB -0.514 40.306 40.800 0.034 0.000 1.107 39 D HN 0.669 nan 8.370 nan 0.000 0.421 40 E N -0.552 119.410 120.200 -0.397 0.000 2.264 40 E HA 0.618 4.968 4.350 0.000 0.000 0.260 40 E C -0.238 176.263 176.600 -0.164 0.000 0.961 40 E CA -0.830 55.457 56.400 -0.189 0.000 0.834 40 E CB 1.725 31.377 29.700 -0.079 0.000 1.230 40 E HN 0.048 nan 8.360 nan 0.000 0.412 41 F N 0.773 120.653 119.950 -0.115 0.000 2.540 41 F HA 0.497 5.023 4.527 -0.000 0.000 0.317 41 F C -1.053 174.734 175.800 -0.021 0.000 1.104 41 F CA -0.586 57.403 58.000 -0.018 0.000 0.913 41 F CB 1.341 40.401 39.000 0.099 0.000 1.170 41 F HN 0.193 nan 8.300 nan 0.000 0.450 42 K N 6.317 126.395 120.400 -0.538 0.000 2.502 42 K HA 0.457 4.777 4.320 0.000 0.000 0.257 42 K C -1.530 174.715 176.600 -0.591 0.000 0.938 42 K CA -0.928 55.019 56.287 -0.566 0.000 0.819 42 K CB 2.672 35.031 32.500 -0.234 0.000 1.333 42 K HN 0.628 nan 8.250 nan 0.000 0.434 43 L N 2.981 123.879 121.223 -0.543 0.000 2.325 43 L HA 0.203 4.543 4.340 0.000 0.000 0.284 43 L C -0.130 176.704 176.870 -0.061 0.000 1.089 43 L CA -0.782 53.882 54.840 -0.294 0.000 0.836 43 L CB 0.647 42.429 42.059 -0.461 0.000 1.184 43 L HN 0.238 nan 8.230 nan 0.000 0.444 44 V N 6.268 126.252 119.914 0.117 0.000 2.389 44 V HA 0.180 4.300 4.120 0.000 0.000 0.264 44 V C -1.725 174.505 176.094 0.227 0.000 1.049 44 V CA -1.445 60.951 62.300 0.161 0.000 0.932 44 V CB 0.633 32.594 31.823 0.231 0.000 1.011 44 V HN 0.602 nan 8.190 nan 0.000 0.475 45 P HA 0.237 nan 4.420 nan 0.000 0.275 45 P C 0.145 177.550 177.300 0.175 0.000 1.227 45 P CA -0.135 63.079 63.100 0.190 0.000 0.781 45 P CB 1.490 33.244 31.700 0.090 0.000 0.906 46 L N 1.318 122.679 121.223 0.231 0.000 2.693 46 L HA 0.290 4.630 4.340 0.000 0.000 0.235 46 L C 1.666 178.621 176.870 0.143 0.000 1.127 46 L CA 0.516 55.465 54.840 0.181 0.000 0.914 46 L CB -0.340 41.855 42.059 0.226 0.000 1.193 46 L HN 0.674 nan 8.230 nan 0.000 0.502 47 G N 1.318 110.212 108.800 0.157 0.000 2.148 47 G HA2 -0.245 3.716 3.960 0.000 0.000 0.254 47 G HA3 -0.245 3.716 3.960 0.000 0.000 0.254 47 G C 0.153 175.182 174.900 0.216 0.000 0.981 47 G CA 0.297 45.469 45.100 0.120 0.000 0.670 47 G HN 0.297 nan 8.290 nan 0.000 0.528 48 V N -3.475 116.554 119.914 0.192 0.000 2.841 48 V HA 1.004 5.125 4.120 0.000 0.000 0.310 48 V C -0.065 175.862 176.094 -0.277 0.000 1.090 48 V CA -0.494 61.711 62.300 -0.158 0.000 0.930 48 V CB 1.830 33.362 31.823 -0.484 0.000 1.014 48 V HN 1.854 nan 8.190 nan 0.000 0.425 49 A N 5.050 127.553 122.820 -0.527 0.000 2.401 49 A HA 1.007 5.327 4.320 0.000 0.000 0.310 49 A C -0.717 176.559 177.584 -0.514 0.000 1.075 49 A CA -0.809 50.867 52.037 -0.601 0.000 0.746 49 A CB 2.024 20.462 19.000 -0.936 0.000 1.277 49 A HN 1.018 nan 8.150 nan 0.000 0.425 50 M N 1.097 120.511 119.600 -0.310 0.000 2.433 50 M HA 0.340 4.821 4.480 0.000 0.000 0.290 50 M C -0.841 175.426 176.300 -0.054 0.000 1.173 50 M CA -0.214 54.951 55.300 -0.224 0.000 0.905 50 M CB 2.617 35.043 32.600 -0.291 0.000 1.692 50 M HN 0.857 nan 8.290 nan 0.000 0.462 51 E N 3.567 123.726 120.200 -0.068 0.000 2.081 51 E HA 0.504 4.854 4.350 0.000 0.000 0.276 51 E C -1.474 175.133 176.600 0.011 0.000 0.950 51 E CA -0.367 56.021 56.400 -0.020 0.000 0.776 51 E CB 0.944 30.618 29.700 -0.043 0.000 1.094 51 E HN 0.585 nan 8.360 nan 0.000 0.402 52 L N 5.240 126.502 121.223 0.065 0.000 2.439 52 L HA 0.393 4.733 4.340 0.000 0.000 0.261 52 L C -1.951 174.949 176.870 0.049 0.000 1.153 52 L CA -2.235 52.652 54.840 0.078 0.000 0.808 52 L CB 0.433 42.580 42.059 0.146 0.000 1.126 52 L HN 0.491 nan 8.230 nan 0.000 0.460 53 P HA -0.006 nan 4.420 nan 0.000 0.266 53 P C -0.688 176.696 177.300 0.141 0.000 1.195 53 P CA -0.076 63.018 63.100 -0.009 0.000 0.768 53 P CB 0.372 31.919 31.700 -0.254 0.000 0.838 54 E N 1.471 121.743 120.200 0.120 0.000 2.502 54 E HA 0.142 4.492 4.350 0.000 0.000 0.261 54 E C 1.248 177.977 176.600 0.215 0.000 0.974 54 E CA 1.241 57.720 56.400 0.132 0.000 0.936 54 E CB -0.252 29.498 29.700 0.084 0.000 0.926 54 E HN 0.772 nan 8.360 nan 0.000 0.459 55 G N 2.525 111.400 108.800 0.125 0.000 2.159 55 G HA2 -0.296 3.665 3.960 0.000 0.000 0.256 55 G HA3 -0.296 3.665 3.960 0.000 0.000 0.256 55 G C -0.559 174.281 174.900 -0.100 0.000 0.977 55 G CA 0.242 45.353 45.100 0.020 0.000 0.652 55 G HN 0.457 nan 8.290 nan 0.000 0.531 56 Y N 0.683 120.980 120.300 -0.005 0.000 2.587 56 Y HA 0.637 5.187 4.550 0.000 0.000 0.337 56 Y C 0.534 176.428 175.900 -0.009 0.000 1.065 56 Y CA -0.597 57.494 58.100 -0.015 0.000 1.126 56 Y CB 1.396 39.848 38.460 -0.013 0.000 1.279 56 Y HN 0.420 nan 8.280 nan 0.000 0.489 57 E N 0.727 120.997 120.200 0.117 0.000 2.410 57 E HA 0.899 5.250 4.350 0.000 0.000 0.269 57 E C -1.711 174.918 176.600 0.048 0.000 0.937 57 E CA -1.511 54.929 56.400 0.068 0.000 0.793 57 E CB 2.310 32.038 29.700 0.047 0.000 1.314 57 E HN 0.586 nan 8.360 nan 0.000 0.447 58 A N 1.219 124.067 122.820 0.047 0.000 2.340 58 A HA 0.528 4.848 4.320 0.000 0.000 0.331 58 A C -1.256 176.422 177.584 0.157 0.000 1.140 58 A CA -0.595 51.494 52.037 0.087 0.000 0.801 58 A CB 0.686 19.798 19.000 0.187 0.000 1.234 58 A HN 0.693 nan 8.150 nan 0.000 0.469 59 H N -0.074 119.024 119.070 0.048 0.000 2.495 59 H HA 0.568 5.124 4.556 0.001 0.000 0.348 59 H C -1.166 174.313 175.328 0.252 0.000 1.113 59 H CA -0.936 55.161 56.048 0.082 0.000 1.195 59 H CB 2.055 31.875 29.762 0.098 0.000 1.521 59 H HN 0.394 nan 8.280 nan 0.000 0.509 60 V N 4.472 124.610 119.914 0.372 0.000 2.487 60 V HA 0.364 4.484 4.120 0.000 0.000 0.298 60 V C -0.235 176.105 176.094 0.409 0.000 1.028 60 V CA -0.724 61.836 62.300 0.434 0.000 0.860 60 V CB 1.536 33.521 31.823 0.270 0.000 0.991 60 V HN 0.585 nan 8.190 nan 0.000 0.427 61 V N 3.033 123.221 119.914 0.458 0.000 3.130 61 V HA 0.798 4.918 4.120 0.000 0.000 0.310 61 V C -2.968 173.302 176.094 0.294 0.000 1.158 61 V CA -2.923 59.570 62.300 0.322 0.000 1.029 61 V CB 2.251 34.179 31.823 0.176 0.000 1.057 61 V HN 0.617 nan 8.190 nan 0.000 0.436 62 P HA 0.269 nan 4.420 nan 0.000 0.269 62 P C -0.549 176.799 177.300 0.080 0.000 1.217 62 P CA -0.077 63.147 63.100 0.206 0.000 0.783 62 P CB 0.292 32.163 31.700 0.285 0.000 0.898 63 R N 0.394 120.921 120.500 0.045 0.000 2.679 63 R HA 0.147 4.488 4.340 0.000 0.000 0.269 63 R C 1.714 178.042 176.300 0.047 0.000 1.076 63 R CA -0.161 55.957 56.100 0.030 0.000 1.160 63 R CB -0.137 30.187 30.300 0.040 0.000 1.054 63 R HN 0.433 nan 8.270 nan 0.000 0.507 64 S N 0.329 116.038 115.700 0.014 0.000 2.399 64 S HA -0.133 4.338 4.470 0.000 0.000 0.231 64 S C 1.457 176.094 174.600 0.061 0.000 1.022 64 S CA 1.765 59.978 58.200 0.023 0.000 0.983 64 S CB -0.049 63.146 63.200 -0.008 0.000 0.803 64 S HN 0.728 nan 8.310 nan 0.000 0.480 65 S N -0.872 114.866 115.700 0.063 0.000 2.557 65 S HA 0.168 4.638 4.470 0.000 0.000 0.223 65 S C 1.349 176.003 174.600 0.090 0.000 0.969 65 S CA 0.299 58.536 58.200 0.061 0.000 0.927 65 S CB -0.184 63.030 63.200 0.022 0.000 0.806 65 S HN 0.417 nan 8.310 nan 0.000 0.489 66 T N 1.318 115.967 114.554 0.159 0.000 2.746 66 T HA -0.105 4.246 4.350 0.000 0.000 0.267 66 T C 1.239 176.090 174.700 0.252 0.000 1.039 66 T CA 1.698 63.958 62.100 0.266 0.000 1.142 66 T CB -0.545 68.458 68.868 0.224 0.000 0.866 66 T HN 0.623 nan 8.240 nan 0.000 0.444 67 Y N 1.926 122.320 120.300 0.157 0.000 2.163 67 Y HA -0.104 4.446 4.550 0.000 0.000 0.288 67 Y C 2.553 178.499 175.900 0.077 0.000 1.136 67 Y CA 1.722 59.904 58.100 0.136 0.000 1.147 67 Y CB -0.133 38.391 38.460 0.107 0.000 0.987 67 Y HN 0.015 nan 8.280 nan 0.000 0.509 68 K N 0.129 120.516 120.400 -0.022 0.000 2.032 68 K HA -0.264 4.057 4.320 0.000 0.000 0.209 68 K C 1.648 178.100 176.600 -0.247 0.000 1.048 68 K CA 2.296 58.519 56.287 -0.106 0.000 0.927 68 K CB -0.298 32.196 32.500 -0.010 0.000 0.712 68 K HN 0.378 nan 8.250 nan 0.000 0.441 69 N N -1.170 117.350 118.700 -0.299 0.000 2.216 69 N HA -0.049 4.691 4.740 0.000 0.000 0.183 69 N C 0.764 175.788 175.510 -0.811 0.000 1.017 69 N CA 1.302 53.977 53.050 -0.625 0.000 0.861 69 N CB 0.136 38.083 38.487 -0.900 0.000 0.986 69 N HN 0.156 nan 8.380 nan 0.000 0.428 70 F N -2.296 117.578 119.950 -0.126 0.000 2.831 70 F HA 0.384 4.911 4.527 0.001 0.000 0.334 70 F C 1.472 177.181 175.800 -0.152 0.000 1.071 70 F CA 0.037 57.980 58.000 -0.094 0.000 1.172 70 F CB 0.375 39.361 39.000 -0.024 0.000 1.054 70 F HN -0.055 nan 8.300 nan 0.000 0.572 71 G N 1.811 110.460 108.800 -0.252 0.000 2.179 71 G HA2 -0.182 3.778 3.960 0.000 0.000 0.257 71 G HA3 -0.182 3.778 3.960 0.000 0.000 0.257 71 G C -0.022 174.882 174.900 0.008 0.000 1.010 71 G CA 0.361 45.198 45.100 -0.440 0.000 0.736 71 G HN 0.603 nan 8.290 nan 0.000 0.513 72 V N -1.727 118.311 119.914 0.207 0.000 2.815 72 V HA 0.918 5.038 4.120 0.000 0.000 0.314 72 V C 0.473 176.852 176.094 0.476 0.000 1.064 72 V CA -1.130 61.385 62.300 0.358 0.000 0.952 72 V CB 2.103 34.136 31.823 0.350 0.000 1.020 72 V HN 0.966 nan 8.190 nan 0.000 0.439 73 I N -0.001 120.812 120.570 0.406 0.000 2.797 73 I HA 0.638 4.809 4.170 0.000 0.000 0.307 73 I C -0.398 175.832 176.117 0.188 0.000 1.033 73 I CA -0.884 60.601 61.300 0.308 0.000 1.071 73 I CB 2.059 40.189 38.000 0.216 0.000 1.255 73 I HN 0.839 nan 8.210 nan 0.000 0.445 74 Q N 2.170 122.026 119.800 0.093 0.000 2.322 74 Q HA 0.231 4.572 4.340 0.000 0.000 0.256 74 Q C 0.691 176.660 176.000 -0.052 0.000 0.960 74 Q CA -0.233 55.493 55.803 -0.129 0.000 0.934 74 Q CB 1.489 30.182 28.738 -0.075 0.000 1.200 74 Q HN 0.930 nan 8.270 nan 0.000 0.435 75 T N 0.593 115.121 114.554 -0.044 0.000 2.915 75 T HA -0.132 4.218 4.350 0.000 0.000 0.269 75 T C 1.040 175.693 174.700 -0.079 0.000 1.071 75 T CA 1.307 63.367 62.100 -0.066 0.000 1.132 75 T CB -0.123 68.668 68.868 -0.129 0.000 0.878 75 T HN 0.715 nan 8.240 nan 0.000 0.479 76 N N 0.630 119.304 118.700 -0.044 0.000 2.322 76 N HA 0.171 4.911 4.740 0.000 0.000 0.194 76 N C 0.810 176.298 175.510 -0.036 0.000 1.126 76 N CA 0.537 53.563 53.050 -0.040 0.000 0.845 76 N CB 0.096 38.574 38.487 -0.015 0.000 0.976 76 N HN 0.384 nan 8.380 nan 0.000 0.475 77 S N -0.790 114.895 115.700 -0.024 0.000 2.260 77 S HA -0.286 4.184 4.470 0.000 0.000 0.243 77 S C -0.008 174.610 174.600 0.029 0.000 1.065 77 S CA 1.578 59.777 58.200 -0.001 0.000 2.199 77 S CB -1.042 62.147 63.200 -0.019 0.000 1.307 77 S HN 0.678 nan 8.310 nan 0.000 0.497 78 M N 1.077 120.679 119.600 0.004 0.000 2.267 78 M HA 0.561 5.041 4.480 0.000 0.000 0.289 78 M C -0.341 175.938 176.300 -0.034 0.000 1.043 78 M CA -0.125 55.188 55.300 0.022 0.000 0.928 78 M CB 1.846 34.440 32.600 -0.010 0.000 1.613 78 M HN 0.437 nan 8.290 nan 0.000 0.450 79 G N 3.272 112.064 108.800 -0.013 0.000 2.372 79 G HA2 0.562 4.522 3.960 0.000 0.000 0.283 79 G HA3 0.562 4.522 3.960 0.000 0.000 0.283 79 G C -1.164 173.656 174.900 -0.133 0.000 1.177 79 G CA -0.416 44.617 45.100 -0.112 0.000 0.842 79 G HN 0.561 nan 8.290 nan 0.000 0.503 80 V N 4.198 123.999 119.914 -0.189 0.000 2.378 80 V HA 0.327 4.447 4.120 0.000 0.000 0.288 80 V C -0.397 175.538 176.094 -0.266 0.000 1.016 80 V CA -0.824 61.390 62.300 -0.144 0.000 0.840 80 V CB 1.313 33.070 31.823 -0.109 0.000 0.994 80 V HN 0.530 nan 8.190 nan 0.000 0.431 81 I N 3.426 123.810 120.570 -0.310 0.000 2.339 81 I HA 0.425 4.596 4.170 0.000 0.000 0.290 81 I C -0.063 175.946 176.117 -0.181 0.000 0.994 81 I CA -0.350 60.674 61.300 -0.459 0.000 1.191 81 I CB 1.452 38.925 38.000 -0.879 0.000 1.343 81 I HN 0.600 nan 8.210 nan 0.000 0.458 82 D N 3.884 124.217 120.400 -0.112 0.000 2.312 82 D HA 0.138 4.779 4.640 0.000 0.000 0.248 82 D C 1.410 177.743 176.300 0.056 0.000 1.086 82 D CA -0.289 53.705 54.000 -0.010 0.000 0.948 82 D CB 1.380 42.175 40.800 -0.009 0.000 1.162 82 D HN 0.645 nan 8.370 nan 0.000 0.446 83 E N 0.376 120.616 120.200 0.068 0.000 2.219 83 E HA -0.260 4.091 4.350 0.000 0.000 0.198 83 E C 1.316 177.962 176.600 0.078 0.000 0.998 83 E CA 1.401 57.852 56.400 0.085 0.000 0.818 83 E CB -0.294 29.455 29.700 0.081 0.000 0.741 83 E HN 0.347 nan 8.360 nan 0.000 0.477 84 S N -0.154 115.590 115.700 0.073 0.000 2.481 84 S HA -0.160 4.311 4.470 0.000 0.000 0.231 84 S C 0.906 175.571 174.600 0.108 0.000 0.996 84 S CA 0.062 58.305 58.200 0.072 0.000 0.942 84 S CB -0.428 62.807 63.200 0.058 0.000 0.768 84 S HN 0.421 nan 8.310 nan 0.000 0.520 85 Y N 4.029 124.317 120.300 -0.020 0.000 2.724 85 Y HA 0.342 4.892 4.550 0.000 0.000 0.354 85 Y C 1.012 176.917 175.900 0.008 0.000 1.270 85 Y CA -1.021 57.066 58.100 -0.022 0.000 1.902 85 Y CB -0.503 37.911 38.460 -0.076 0.000 1.981 85 Y HN 0.409 nan 8.280 nan 0.000 0.428 86 K N 0.600 120.942 120.400 -0.096 0.000 2.501 86 K HA 0.387 4.708 4.320 0.000 0.000 0.204 86 K C 0.670 177.166 176.600 -0.174 0.000 1.067 86 K CA -0.188 56.033 56.287 -0.109 0.000 1.060 86 K CB 0.300 32.778 32.500 -0.037 0.000 0.873 86 K HN 0.474 nan 8.250 nan 0.000 0.540 87 G N 1.065 109.719 108.800 -0.243 0.000 2.606 87 G HA2 -0.057 3.903 3.960 0.000 0.000 0.252 87 G HA3 -0.057 3.903 3.960 0.000 0.000 0.252 87 G C -0.219 174.513 174.900 -0.280 0.000 1.206 87 G CA -0.223 44.745 45.100 -0.220 0.000 0.861 87 G HN 0.185 nan 8.290 nan 0.000 0.561 88 D N -0.775 119.510 120.400 -0.191 0.000 2.312 88 D HA -0.069 4.571 4.640 0.000 0.000 0.211 88 D C 1.343 177.510 176.300 -0.223 0.000 0.964 88 D CA 0.771 54.661 54.000 -0.184 0.000 0.877 88 D CB 0.188 40.942 40.800 -0.077 0.000 0.924 88 D HN 0.293 nan 8.370 nan 0.000 0.515 89 N N 0.383 118.969 118.700 -0.191 0.000 2.275 89 N HA 0.023 4.763 4.740 0.000 0.000 0.236 89 N C -0.692 174.697 175.510 -0.201 0.000 1.154 89 N CA -0.015 52.991 53.050 -0.072 0.000 0.866 89 N CB 0.807 39.345 38.487 0.086 0.000 1.093 89 N HN 0.064 nan 8.380 nan 0.000 0.515 90 D N 0.787 120.855 120.400 -0.552 0.000 2.896 90 D HA 0.149 4.789 4.640 0.000 0.000 0.240 90 D C -0.164 175.841 176.300 -0.491 0.000 1.193 90 D CA -0.117 53.403 54.000 -0.799 0.000 0.983 90 D CB -0.554 39.405 40.800 -1.402 0.000 1.074 90 D HN 0.056 nan 8.370 nan 0.000 0.496 91 F N 0.194 120.216 119.950 0.119 0.000 2.418 91 F HA 0.269 4.796 4.527 -0.000 0.000 0.341 91 F C 0.840 176.989 175.800 0.581 0.000 1.120 91 F CA -0.609 57.559 58.000 0.281 0.000 1.232 91 F CB 0.674 39.778 39.000 0.173 0.000 1.175 91 F HN 0.050 nan 8.300 nan 0.000 0.569 92 W N 3.529 125.023 121.300 0.323 0.000 2.375 92 W HA 0.521 5.181 4.660 0.001 0.000 0.336 92 W C -0.514 176.144 176.519 0.232 0.000 1.160 92 W CA -1.314 56.128 57.345 0.162 0.000 1.266 92 W CB 0.427 29.890 29.460 0.005 0.000 1.195 92 W HN 0.318 nan 8.180 nan 0.000 0.599 93 F N 0.352 120.512 119.950 0.350 0.000 2.643 93 F HA 0.720 5.248 4.527 0.001 0.000 0.314 93 F C -1.801 174.166 175.800 0.277 0.000 1.096 93 F CA -2.233 55.922 58.000 0.258 0.000 0.953 93 F CB 1.555 40.649 39.000 0.157 0.000 1.345 93 F HN 0.168 nan 8.300 nan 0.000 0.468 94 F N 3.808 123.980 119.950 0.370 0.000 2.445 94 F HA 0.633 5.160 4.527 0.001 0.000 0.348 94 F C -2.813 173.188 175.800 0.335 0.000 1.125 94 F CA -2.748 55.408 58.000 0.259 0.000 0.983 94 F CB 1.934 41.035 39.000 0.169 0.000 1.198 94 F HN 0.217 nan 8.300 nan 0.000 0.436 95 P HA 0.278 nan 4.420 nan 0.000 0.286 95 P C -1.300 175.905 177.300 -0.157 0.000 1.321 95 P CA -0.034 63.106 63.100 0.066 0.000 0.790 95 P CB 1.231 33.139 31.700 0.347 0.000 0.897 96 A N 4.502 127.311 122.820 -0.018 0.000 2.318 96 A HA 0.510 4.830 4.320 0.000 0.000 0.324 96 A C -1.467 176.320 177.584 0.340 0.000 1.170 96 A CA -0.710 51.380 52.037 0.089 0.000 0.810 96 A CB 0.722 19.841 19.000 0.197 0.000 1.198 96 A HN 0.517 nan 8.150 nan 0.000 0.484 97 Y N 2.437 122.869 120.300 0.220 0.000 2.331 97 Y HA 0.545 5.095 4.550 -0.000 0.000 0.338 97 Y C 0.289 176.296 175.900 0.179 0.000 0.976 97 Y CA -0.493 57.737 58.100 0.216 0.000 1.137 97 Y CB 1.307 39.847 38.460 0.133 0.000 1.172 97 Y HN 0.852 nan 8.280 nan 0.000 0.478 98 A N 6.904 129.598 122.820 -0.210 0.000 2.289 98 A HA 0.379 4.699 4.320 0.000 0.000 0.298 98 A C 0.010 177.564 177.584 -0.051 0.000 1.208 98 A CA -0.506 51.496 52.037 -0.059 0.000 0.845 98 A CB 0.206 19.165 19.000 -0.069 0.000 1.125 98 A HN 1.056 nan 8.150 nan 0.000 0.517 99 L N 1.831 123.159 121.223 0.175 0.000 2.591 99 L HA 0.181 4.522 4.340 0.000 0.000 0.228 99 L C 1.082 178.028 176.870 0.127 0.000 1.133 99 L CA 0.379 55.352 54.840 0.221 0.000 0.880 99 L CB -0.484 41.792 42.059 0.363 0.000 1.033 99 L HN 0.902 nan 8.230 nan 0.000 0.450 100 R N -2.683 117.856 120.500 0.065 0.000 2.692 100 R HA 0.338 4.678 4.340 0.000 0.000 0.269 100 R C -1.492 174.815 176.300 0.011 0.000 1.030 100 R CA -1.011 55.109 56.100 0.034 0.000 0.882 100 R CB 0.742 31.058 30.300 0.027 0.000 1.250 100 R HN -0.288 nan 8.270 nan 0.000 0.465 101 D N 0.955 121.359 120.400 0.006 0.000 2.488 101 D HA 0.219 4.859 4.640 0.000 0.000 0.238 101 D C -0.365 175.945 176.300 0.015 0.000 1.138 101 D CA 1.064 55.066 54.000 0.004 0.000 0.873 101 D CB 1.304 42.106 40.800 0.004 0.000 1.183 101 D HN 0.518 nan 8.370 nan 0.000 0.458 102 T N 0.473 115.043 114.554 0.027 0.000 2.769 102 T HA 0.426 4.776 4.350 0.000 0.000 0.306 102 T C -1.858 172.885 174.700 0.071 0.000 1.400 102 T CA -0.776 61.362 62.100 0.062 0.000 1.007 102 T CB 1.542 70.470 68.868 0.101 0.000 1.392 102 T HN 0.402 nan 8.240 nan 0.000 0.500 103 E N 1.985 122.255 120.200 0.118 0.000 2.275 103 E HA 0.599 4.950 4.350 0.000 0.000 0.270 103 E C -1.452 175.253 176.600 0.175 0.000 0.882 103 E CA -0.676 55.785 56.400 0.102 0.000 0.758 103 E CB 1.398 31.145 29.700 0.080 0.000 1.195 103 E HN 0.579 nan 8.360 nan 0.000 0.419 104 I N 3.982 124.584 120.570 0.053 0.000 2.378 104 I HA 0.335 4.506 4.170 0.000 0.000 0.291 104 I C -0.117 175.988 176.117 -0.020 0.000 0.992 104 I CA -0.967 60.283 61.300 -0.083 0.000 1.154 104 I CB 1.468 39.275 38.000 -0.322 0.000 1.315 104 I HN 0.222 nan 8.210 nan 0.000 0.448 105 K N 5.452 125.872 120.400 0.033 0.000 2.143 105 K HA 0.274 4.594 4.320 0.000 0.000 0.272 105 K C -0.227 176.373 176.600 0.001 0.000 1.001 105 K CA -0.821 55.486 56.287 0.032 0.000 0.915 105 K CB 1.401 33.941 32.500 0.067 0.000 1.047 105 K HN 0.478 nan 8.250 nan 0.000 0.458 106 K N 0.365 120.764 120.400 -0.001 0.000 2.543 106 K HA -0.129 4.192 4.320 0.000 0.000 0.279 106 K C 0.781 177.383 176.600 0.004 0.000 1.001 106 K CA 1.584 57.868 56.287 -0.004 0.000 1.088 106 K CB -0.148 32.350 32.500 -0.003 0.000 0.863 106 K HN 0.820 nan 8.250 nan 0.000 0.488 107 G N 3.067 111.869 108.800 0.003 0.000 2.217 107 G HA2 -0.214 3.747 3.960 0.000 0.000 0.246 107 G HA3 -0.214 3.747 3.960 0.000 0.000 0.246 107 G C -0.413 174.500 174.900 0.020 0.000 0.990 107 G CA 0.168 45.275 45.100 0.012 0.000 0.627 107 G HN 0.728 nan 8.290 nan 0.000 0.522 108 D N 1.009 121.417 120.400 0.014 0.000 2.389 108 D HA 0.395 5.035 4.640 0.000 0.000 0.247 108 D C 1.074 177.371 176.300 -0.005 0.000 1.128 108 D CA -0.022 54.001 54.000 0.038 0.000 0.884 108 D CB 0.470 41.292 40.800 0.037 0.000 1.194 108 D HN 0.379 nan 8.370 nan 0.000 0.441 109 R N 2.111 122.636 120.500 0.041 0.000 2.370 109 R HA 0.180 4.520 4.340 0.000 0.000 0.309 109 R C 0.611 176.895 176.300 -0.026 0.000 1.059 109 R CA -0.151 55.964 56.100 0.024 0.000 0.981 109 R CB 0.715 31.051 30.300 0.060 0.000 0.972 109 R HN 0.407 nan 8.270 nan 0.000 0.437 110 I N 2.060 122.547 120.570 -0.139 0.000 4.624 110 I HA 0.092 4.262 4.170 0.000 0.000 0.327 110 I C -0.347 175.493 176.117 -0.461 0.000 1.295 110 I CA 0.257 61.346 61.300 -0.352 0.000 1.267 110 I CB 0.761 38.455 38.000 -0.511 0.000 1.249 110 I HN 0.822 nan 8.210 nan 0.000 0.440 111 C N -0.454 118.711 119.300 -0.226 0.000 3.284 111 C HA 0.797 5.257 4.460 0.000 0.000 0.348 111 C C -1.447 173.624 174.990 0.136 0.000 1.448 111 C CA -0.629 58.329 59.018 -0.101 0.000 1.223 111 C CB 1.050 28.710 27.740 -0.134 0.000 1.588 111 C HN 0.455 nan 8.230 nan 0.000 0.451 112 Q N 0.843 120.816 119.800 0.287 0.000 2.416 112 Q HA 0.830 5.170 4.340 0.000 0.000 0.281 112 Q C -1.312 175.134 176.000 0.743 0.000 1.067 112 Q CA -0.497 55.566 55.803 0.435 0.000 0.809 112 Q CB 2.403 31.331 28.738 0.317 0.000 1.418 112 Q HN 1.393 nan 8.270 nan 0.000 0.411 113 F N -0.707 119.549 119.950 0.510 0.000 2.613 113 F HA 0.851 5.379 4.527 0.001 0.000 0.314 113 F C -1.250 174.493 175.800 -0.096 0.000 1.075 113 F CA -1.035 57.167 58.000 0.337 0.000 0.945 113 F CB 1.856 41.062 39.000 0.343 0.000 1.310 113 F HN 0.874 nan 8.300 nan 0.000 0.467 114 R N 2.699 122.772 120.500 -0.712 0.000 2.855 114 R HA 0.820 5.160 4.340 0.000 0.000 0.266 114 R C -1.376 174.715 176.300 -0.348 0.000 1.034 114 R CA -1.029 54.505 56.100 -0.943 0.000 0.944 114 R CB 2.140 31.460 30.300 -1.632 0.000 1.219 114 R HN 0.993 nan 8.270 nan 0.000 0.474 115 I N -1.372 119.035 120.570 -0.271 0.000 2.822 115 I HA 0.729 4.899 4.170 0.000 0.000 0.312 115 I C -0.861 175.182 176.117 -0.124 0.000 1.011 115 I CA -1.310 59.948 61.300 -0.070 0.000 1.105 115 I CB 2.044 40.075 38.000 0.052 0.000 1.291 115 I HN 0.716 nan 8.210 nan 0.000 0.474 116 M N 3.565 123.146 119.600 -0.032 0.000 2.365 116 M HA 0.387 4.867 4.480 0.000 0.000 0.287 116 M C -1.170 175.042 176.300 -0.146 0.000 1.154 116 M CA -0.381 54.847 55.300 -0.120 0.000 0.941 116 M CB 2.099 34.442 32.600 -0.428 0.000 1.704 116 M HN 0.644 nan 8.290 nan 0.000 0.479 117 K N 3.445 123.620 120.400 -0.376 0.000 2.451 117 K HA 0.150 4.470 4.320 0.000 0.000 0.280 117 K C -0.546 175.852 176.600 -0.336 0.000 1.020 117 K CA 0.281 56.130 56.287 -0.731 0.000 1.008 117 K CB 0.573 32.736 32.500 -0.560 0.000 0.917 117 K HN 0.640 nan 8.250 nan 0.000 0.478 118 K N 3.378 123.602 120.400 -0.294 0.000 2.336 118 K HA -0.021 4.299 4.320 0.000 0.000 0.262 118 K C 0.573 177.106 176.600 -0.113 0.000 0.992 118 K CA -0.012 56.192 56.287 -0.137 0.000 0.927 118 K CB 0.345 32.787 32.500 -0.097 0.000 0.956 118 K HN 0.553 nan 8.250 nan 0.000 0.495 119 M N 1.062 120.627 119.600 -0.058 0.000 2.250 119 M HA 0.197 4.677 4.480 0.000 0.000 0.325 119 M C -2.027 174.244 176.300 -0.048 0.000 1.084 119 M CA -1.311 53.962 55.300 -0.044 0.000 1.161 119 M CB -0.410 32.177 32.600 -0.022 0.000 1.481 119 M HN 0.269 nan 8.290 nan 0.000 0.449 120 P HA 0.231 nan 4.420 nan 0.000 0.272 120 P C -0.839 176.445 177.300 -0.026 0.000 1.230 120 P CA -0.385 62.694 63.100 -0.036 0.000 0.788 120 P CB 0.147 31.829 31.700 -0.029 0.000 0.949 121 A N 1.273 124.079 122.820 -0.023 0.000 2.567 121 A HA 0.383 4.703 4.320 0.000 0.000 0.240 121 A C 0.494 178.070 177.584 -0.014 0.000 1.053 121 A CA 0.067 52.094 52.037 -0.017 0.000 0.755 121 A CB -0.775 18.216 19.000 -0.014 0.000 0.978 121 A HN 0.469 nan 8.150 nan 0.000 0.507 122 V N 0.380 120.287 119.914 -0.012 0.000 3.040 122 V HA 0.875 4.995 4.120 0.000 0.000 0.312 122 V C -0.524 175.565 176.094 -0.009 0.000 1.115 122 V CA -0.758 61.536 62.300 -0.010 0.000 0.998 122 V CB 1.849 33.666 31.823 -0.010 0.000 1.042 122 V HN 0.994 nan 8.190 nan 0.000 0.433 123 E N 2.069 122.264 120.200 -0.008 0.000 2.218 123 E HA 0.574 4.924 4.350 0.000 0.000 0.263 123 E C -1.903 174.692 176.600 -0.007 0.000 0.879 123 E CA -0.876 55.519 56.400 -0.008 0.000 0.762 123 E CB 1.943 31.639 29.700 -0.007 0.000 1.166 123 E HN 0.688 nan 8.360 nan 0.000 0.415 124 L N 4.154 125.372 121.223 -0.008 0.000 2.290 124 L HA 0.315 4.655 4.340 0.000 0.000 0.284 124 L C -0.588 176.277 176.870 -0.009 0.000 1.078 124 L CA -0.396 54.439 54.840 -0.008 0.000 0.815 124 L CB 1.456 43.510 42.059 -0.010 0.000 1.162 124 L HN 0.426 nan 8.230 nan 0.000 0.435 125 V N 3.011 122.920 119.914 -0.008 0.000 2.409 125 V HA 0.304 4.424 4.120 0.000 0.000 0.291 125 V C 0.170 176.257 176.094 -0.012 0.000 1.020 125 V CA -0.926 61.369 62.300 -0.009 0.000 0.848 125 V CB 1.619 33.438 31.823 -0.007 0.000 0.990 125 V HN 0.739 nan 8.190 nan 0.000 0.430 126 E N 3.664 123.855 120.200 -0.015 0.000 2.360 126 E HA 0.449 4.799 4.350 0.000 0.000 0.269 126 E C -0.675 175.910 176.600 -0.024 0.000 1.022 126 E CA -0.284 56.103 56.400 -0.021 0.000 0.887 126 E CB 1.346 31.031 29.700 -0.025 0.000 0.990 126 E HN 0.644 nan 8.360 nan 0.000 0.426 127 V N 1.169 121.065 119.914 -0.030 0.000 2.914 127 V HA 0.325 4.445 4.120 0.000 0.000 0.314 127 V C 0.668 176.717 176.094 -0.075 0.000 1.084 127 V CA -0.686 61.594 62.300 -0.035 0.000 0.963 127 V CB 1.794 33.610 31.823 -0.012 0.000 1.025 127 V HN 0.931 nan 8.190 nan 0.000 0.432 128 E N 0.823 120.953 120.200 -0.117 0.000 2.230 128 E HA 0.076 4.426 4.350 0.000 0.000 0.192 128 E C -0.007 176.300 176.600 -0.489 0.000 0.987 128 E CA 0.635 56.871 56.400 -0.274 0.000 0.841 128 E CB 0.176 29.706 29.700 -0.282 0.000 0.783 128 E HN 0.909 nan 8.360 nan 0.000 0.481 129 H N -1.187 117.881 119.070 -0.004 0.000 2.930 129 H HA 0.378 4.934 4.556 0.001 0.000 0.371 129 H C -0.907 174.419 175.328 -0.004 0.000 1.169 129 H CA -0.936 55.110 56.048 -0.004 0.000 1.157 129 H CB 1.735 31.495 29.762 -0.003 0.000 1.789 129 H HN -0.060 nan 8.280 nan 0.000 0.547 130 L N 0.000 121.305 121.223 0.137 0.000 2.949 130 L HA 0.000 4.340 4.340 0.000 0.000 0.249 130 L CA 0.000 54.883 54.840 0.071 0.000 0.813 130 L CB 0.000 42.086 42.059 0.046 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502