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 1rpf_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.006 0.000 0.988 1 K CA 0.000 56.290 56.287 0.006 0.000 0.838 1 K CB 0.000 32.504 32.500 0.006 0.000 1.064 2 E N 1.797 122.000 120.200 0.006 0.000 2.820 2 E HA -0.071 4.280 4.350 0.001 0.000 0.251 2 E C 0.105 176.711 176.600 0.009 0.000 0.944 2 E CA 0.932 57.336 56.400 0.008 0.000 0.955 2 E CB 0.491 30.195 29.700 0.007 0.000 0.904 2 E HN 0.541 nan 8.360 nan 0.000 0.513 3 T N 1.366 115.925 114.554 0.009 0.000 2.791 3 T HA 0.107 4.458 4.350 0.001 0.000 0.323 3 T C 1.268 175.972 174.700 0.007 0.000 1.082 3 T CA -0.143 61.961 62.100 0.006 0.000 1.084 3 T CB 1.311 70.180 68.868 0.003 0.000 0.992 3 T HN 0.497 nan 8.240 nan 0.000 0.547 4 A N 1.934 124.750 122.820 -0.007 0.000 1.877 4 A HA 0.165 4.485 4.320 0.001 0.000 0.216 4 A C 2.755 180.331 177.584 -0.014 0.000 1.186 4 A CA 2.004 54.024 52.037 -0.028 0.000 0.620 4 A CB -1.615 17.340 19.000 -0.075 0.000 0.822 4 A HN 1.343 nan 8.150 nan 0.000 0.443 5 A N -0.128 122.677 122.820 -0.024 0.000 1.883 5 A HA 0.074 4.395 4.320 0.001 0.000 0.217 5 A C 2.508 180.138 177.584 0.076 0.000 1.186 5 A CA 2.458 54.493 52.037 -0.004 0.000 0.624 5 A CB -1.068 17.912 19.000 -0.034 0.000 0.822 5 A HN 1.145 nan 8.150 nan 0.000 0.444 6 A N -1.039 121.813 122.820 0.054 0.000 1.968 6 A HA -0.070 4.250 4.320 0.001 0.000 0.217 6 A C 2.144 179.765 177.584 0.062 0.000 1.169 6 A CA 1.689 53.760 52.037 0.056 0.000 0.638 6 A CB -0.341 18.676 19.000 0.029 0.000 0.812 6 A HN 0.462 nan 8.150 nan 0.000 0.446 7 K N -1.139 119.298 120.400 0.062 0.000 2.062 7 K HA -0.118 4.203 4.320 0.001 0.000 0.205 7 K C 1.806 178.443 176.600 0.061 0.000 1.051 7 K CA 1.463 57.774 56.287 0.039 0.000 0.941 7 K CB -0.341 32.181 32.500 0.038 0.000 0.719 7 K HN 0.440 nan 8.250 nan 0.000 0.440 8 F N 2.474 122.423 119.950 -0.001 0.000 2.102 8 F HA -0.161 4.367 4.527 0.001 0.000 0.298 8 F C 1.925 177.774 175.800 0.082 0.000 1.105 8 F CA 1.695 59.758 58.000 0.105 0.000 1.239 8 F CB -0.104 38.939 39.000 0.072 0.000 0.991 8 F HN 0.117 nan 8.300 nan 0.000 0.474 9 E N 0.035 120.410 120.200 0.292 0.000 2.070 9 E HA -0.296 4.054 4.350 0.001 0.000 0.197 9 E C 2.372 178.955 176.600 -0.029 0.000 1.004 9 E CA 1.591 58.073 56.400 0.136 0.000 0.805 9 E CB -0.340 29.446 29.700 0.143 0.000 0.744 9 E HN 0.367 nan 8.360 nan 0.000 0.451 10 R N 0.750 121.224 120.500 -0.044 0.000 2.096 10 R HA -0.176 4.165 4.340 0.001 0.000 0.235 10 R C 2.138 178.324 176.300 -0.191 0.000 1.127 10 R CA 1.573 57.627 56.100 -0.077 0.000 0.968 10 R CB 0.058 30.324 30.300 -0.057 0.000 0.861 10 R HN 0.265 nan 8.270 nan 0.000 0.440 11 Q N -1.590 117.960 119.800 -0.416 0.000 2.172 11 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 11 Q C 0.957 176.205 176.000 -1.253 0.000 0.964 11 Q CA 0.914 56.196 55.803 -0.868 0.000 0.855 11 Q CB 0.291 28.399 28.738 -1.049 0.000 0.918 11 Q HN 0.525 nan 8.270 nan 0.000 0.444 12 H N -2.200 116.512 119.070 -0.597 0.000 3.643 12 H HA 0.250 4.807 4.556 0.001 0.000 0.256 12 H C 0.012 175.135 175.328 -0.341 0.000 1.107 12 H CA 0.007 55.618 56.048 -0.730 0.000 1.175 12 H CB 0.884 29.956 29.762 -1.150 0.000 1.519 12 H HN 0.078 nan 8.280 nan 0.000 0.565 13 M N 1.467 121.022 119.600 -0.074 0.000 2.144 13 M HA 0.195 4.675 4.480 0.001 0.000 0.356 13 M C -0.368 175.990 176.300 0.097 0.000 1.217 13 M CA -0.040 55.283 55.300 0.040 0.000 1.087 13 M CB 1.205 33.846 32.600 0.069 0.000 1.609 13 M HN -0.028 nan 8.290 nan 0.000 0.467 14 D N 1.590 122.016 120.400 0.045 0.000 2.656 14 D HA 0.244 4.885 4.640 0.001 0.000 0.303 14 D C 0.264 176.609 176.300 0.075 0.000 1.199 14 D CA -0.050 53.969 54.000 0.033 0.000 0.797 14 D CB 0.627 41.438 40.800 0.018 0.000 1.170 14 D HN 0.480 nan 8.370 nan 0.000 0.509 15 S N -0.855 114.892 115.700 0.080 0.000 2.607 15 S HA -0.081 4.390 4.470 0.001 0.000 0.224 15 S C 1.815 176.476 174.600 0.102 0.000 0.969 15 S CA 0.410 58.666 58.200 0.094 0.000 0.927 15 S CB 0.160 63.404 63.200 0.073 0.000 0.772 15 S HN 0.349 nan 8.310 nan 0.000 0.533 16 S N 1.821 117.585 115.700 0.107 0.000 2.441 16 S HA 0.027 4.498 4.470 0.001 0.000 0.224 16 S C 0.963 175.615 174.600 0.086 0.000 1.043 16 S CA 0.466 58.713 58.200 0.078 0.000 0.948 16 S CB -0.527 62.705 63.200 0.053 0.000 0.810 16 S HN 0.576 nan 8.310 nan 0.000 0.504 17 T N 0.389 115.029 114.554 0.143 0.000 2.925 17 T HA 0.596 4.947 4.350 0.001 0.000 0.285 17 T C 0.946 175.694 174.700 0.081 0.000 1.021 17 T CA -0.139 62.009 62.100 0.081 0.000 1.042 17 T CB 1.714 70.607 68.868 0.042 0.000 1.037 17 T HN 0.219 nan 8.240 nan 0.000 0.481 18 S N 0.439 116.099 115.700 -0.066 0.000 2.470 18 S HA 0.508 4.978 4.470 0.001 0.000 0.225 18 S C 0.805 175.216 174.600 -0.315 0.000 1.006 18 S CA -0.058 58.089 58.200 -0.089 0.000 0.934 18 S CB -0.236 62.923 63.200 -0.068 0.000 0.778 18 S HN 1.477 nan 8.310 nan 0.000 0.517 19 A N 0.281 122.745 122.820 -0.594 0.000 2.583 19 A HA 0.709 5.029 4.320 0.001 0.000 0.298 19 A C -0.495 176.663 177.584 -0.710 0.000 1.055 19 A CA -0.497 51.080 52.037 -0.766 0.000 0.714 19 A CB 0.021 18.809 19.000 -0.354 0.000 1.277 19 A HN 1.038 nan 8.150 nan 0.000 0.406 20 A N 1.673 123.983 122.820 -0.850 0.000 2.515 20 A HA 0.389 4.710 4.320 0.001 0.000 0.276 20 A C 1.552 178.967 177.584 -0.282 0.000 1.104 20 A CA 0.914 52.561 52.037 -0.650 0.000 0.822 20 A CB -0.655 17.881 19.000 -0.774 0.000 1.016 20 A HN 2.183 nan 8.150 nan 0.000 0.530 21 S N 2.304 117.911 115.700 -0.156 0.000 2.357 21 S HA -0.023 4.447 4.470 0.001 0.000 0.221 21 S C 1.132 175.716 174.600 -0.026 0.000 1.031 21 S CA 0.977 59.134 58.200 -0.072 0.000 0.982 21 S CB -0.468 62.706 63.200 -0.043 0.000 0.853 21 S HN 1.631 nan 8.310 nan 0.000 0.458 22 S N 0.814 116.525 115.700 0.018 0.000 2.593 22 S HA 0.549 5.019 4.470 0.001 0.000 0.297 22 S C 0.939 175.581 174.600 0.070 0.000 1.112 22 S CA -0.068 58.158 58.200 0.044 0.000 1.043 22 S CB 1.676 64.906 63.200 0.050 0.000 1.054 22 S HN 0.557 nan 8.310 nan 0.000 0.516 23 S N 1.710 117.444 115.700 0.057 0.000 2.474 23 S HA -0.101 4.370 4.470 0.001 0.000 0.235 23 S C 1.117 175.774 174.600 0.095 0.000 0.997 23 S CA 1.080 59.322 58.200 0.070 0.000 0.949 23 S CB -0.907 62.322 63.200 0.048 0.000 0.766 23 S HN 0.808 nan 8.310 nan 0.000 0.517 24 N N -0.146 118.605 118.700 0.084 0.000 2.463 24 N HA 0.116 4.856 4.740 0.001 0.000 0.181 24 N C 1.147 176.702 175.510 0.075 0.000 1.078 24 N CA 0.347 53.439 53.050 0.070 0.000 0.902 24 N CB -0.312 38.197 38.487 0.037 0.000 0.970 24 N HN 0.517 nan 8.380 nan 0.000 0.451 25 Y N 0.620 120.909 120.300 -0.020 0.000 2.102 25 Y HA -0.399 4.151 4.550 0.001 0.000 0.280 25 Y C 2.076 177.931 175.900 -0.075 0.000 1.178 25 Y CA 1.548 59.613 58.100 -0.058 0.000 1.146 25 Y CB -0.527 37.900 38.460 -0.056 0.000 0.968 25 Y HN 0.147 nan 8.280 nan 0.000 0.504 26 c N 0.319 119.005 118.600 0.144 0.000 2.453 26 c HA -0.151 4.420 4.570 0.001 0.000 0.277 26 c C 2.438 176.489 174.090 -0.066 0.000 1.262 26 c CA 1.355 57.712 56.329 0.047 0.000 1.718 26 c CB -1.631 40.994 42.510 0.191 0.000 2.031 26 c HN 0.671 nan 8.230 nan 0.000 0.480 27 N N 0.518 119.257 118.700 0.064 0.000 2.060 27 N HA -0.253 4.488 4.740 0.001 0.000 0.195 27 N C 1.774 177.261 175.510 -0.037 0.000 1.028 27 N CA 1.698 54.800 53.050 0.087 0.000 0.861 27 N CB -0.220 38.322 38.487 0.091 0.000 1.029 27 N HN 0.646 nan 8.380 nan 0.000 0.428 28 Q N -0.245 119.478 119.800 -0.128 0.000 2.083 28 Q HA 0.045 4.386 4.340 0.001 0.000 0.198 28 Q C 1.971 177.807 176.000 -0.273 0.000 0.969 28 Q CA 0.996 56.692 55.803 -0.179 0.000 0.838 28 Q CB 0.070 28.683 28.738 -0.207 0.000 0.900 28 Q HN 0.378 nan 8.270 nan 0.000 0.436 29 M N -0.449 118.865 119.600 -0.477 0.000 2.319 29 M HA -0.039 4.441 4.480 0.001 0.000 0.265 29 M C 1.829 177.985 176.300 -0.241 0.000 1.068 29 M CA 1.050 55.999 55.300 -0.584 0.000 1.118 29 M CB -0.288 31.508 32.600 -1.339 0.000 1.395 29 M HN 0.330 nan 8.290 nan 0.000 0.435 30 M N -0.253 119.234 119.600 -0.189 0.000 2.319 30 M HA -0.123 4.357 4.480 0.001 0.000 0.265 30 M C 2.046 178.307 176.300 -0.065 0.000 1.068 30 M CA 1.326 56.547 55.300 -0.133 0.000 1.118 30 M CB -0.957 31.385 32.600 -0.430 0.000 1.395 30 M HN 0.196 nan 8.290 nan 0.000 0.435 31 K N 0.363 120.728 120.400 -0.058 0.000 2.021 31 K HA -0.072 4.248 4.320 0.001 0.000 0.205 31 K C 2.158 178.739 176.600 -0.032 0.000 1.047 31 K CA 1.683 57.963 56.287 -0.013 0.000 0.943 31 K CB -0.213 32.284 32.500 -0.006 0.000 0.725 31 K HN 0.175 nan 8.250 nan 0.000 0.439 32 S N 0.195 115.854 115.700 -0.069 0.000 2.402 32 S HA -0.127 4.343 4.470 0.001 0.000 0.233 32 S C 1.672 176.237 174.600 -0.058 0.000 1.030 32 S CA 0.845 58.998 58.200 -0.078 0.000 1.003 32 S CB -0.274 62.856 63.200 -0.118 0.000 0.813 32 S HN 0.282 nan 8.310 nan 0.000 0.477 33 R N 1.117 121.594 120.500 -0.039 0.000 2.334 33 R HA 0.286 4.627 4.340 0.001 0.000 0.216 33 R C -0.046 176.237 176.300 -0.028 0.000 0.905 33 R CA 0.162 56.254 56.100 -0.014 0.000 1.064 33 R CB -0.713 29.621 30.300 0.057 0.000 1.046 33 R HN 0.507 nan 8.270 nan 0.000 0.508 34 N N 0.124 118.810 118.700 -0.024 0.000 2.995 34 N HA -0.127 4.613 4.740 0.001 0.000 0.247 34 N C 0.199 175.695 175.510 -0.024 0.000 1.129 34 N CA 0.386 53.426 53.050 -0.017 0.000 0.721 34 N CB -1.477 36.999 38.487 -0.018 0.000 1.079 34 N HN 0.227 nan 8.380 nan 0.000 0.553 35 L N -0.539 120.667 121.223 -0.027 0.000 2.664 35 L HA 0.158 4.499 4.340 0.001 0.000 0.233 35 L C 1.806 178.675 176.870 -0.001 0.000 1.113 35 L CA 1.143 55.956 54.840 -0.045 0.000 0.896 35 L CB 0.282 42.282 42.059 -0.098 0.000 1.163 35 L HN 0.250 nan 8.230 nan 0.000 0.497 36 T N -4.901 109.681 114.554 0.047 0.000 3.134 36 T HA 0.114 4.464 4.350 0.001 0.000 0.260 36 T C 1.522 176.298 174.700 0.126 0.000 1.027 36 T CA -0.360 61.812 62.100 0.120 0.000 0.913 36 T CB 0.251 69.240 68.868 0.201 0.000 1.046 36 T HN -0.041 nan 8.240 nan 0.000 0.553 37 K N 2.092 122.526 120.400 0.056 0.000 1.971 37 K HA -0.156 4.165 4.320 0.001 0.000 0.221 37 K C 2.280 178.906 176.600 0.044 0.000 1.050 37 K CA 2.430 58.752 56.287 0.058 0.000 0.967 37 K CB -0.876 31.632 32.500 0.014 0.000 0.733 37 K HN 0.645 nan 8.250 nan 0.000 0.445 38 D N 1.085 121.428 120.400 -0.094 0.000 2.354 38 D HA 0.017 4.657 4.640 0.001 0.000 0.209 38 D C 0.756 176.668 176.300 -0.647 0.000 1.015 38 D CA 0.479 54.367 54.000 -0.188 0.000 0.867 38 D CB 0.154 40.888 40.800 -0.110 0.000 0.933 38 D HN 0.436 nan 8.370 nan 0.000 0.520 39 R N -2.809 117.234 120.500 -0.761 0.000 2.765 39 R HA 0.470 4.811 4.340 0.001 0.000 0.277 39 R C -1.901 174.188 176.300 -0.352 0.000 1.028 39 R CA -0.609 55.022 56.100 -0.783 0.000 0.860 39 R CB 0.261 30.342 30.300 -0.364 0.000 1.270 39 R HN 0.034 nan 8.270 nan 0.000 0.484 40 c N 2.015 120.528 118.600 -0.146 0.000 2.256 40 c HA 0.349 4.920 4.570 0.001 0.000 0.333 40 c C 0.327 174.470 174.090 0.090 0.000 1.183 40 c CA -0.399 55.981 56.329 0.086 0.000 1.692 40 c CB -0.146 42.403 42.510 0.066 0.000 2.274 40 c HN 0.647 nan 8.230 nan 0.000 0.509 41 K N 3.856 124.334 120.400 0.131 0.000 2.511 41 K HA -0.003 4.318 4.320 0.001 0.000 0.280 41 K C -1.466 175.259 176.600 0.209 0.000 1.008 41 K CA -0.409 55.945 56.287 0.112 0.000 1.050 41 K CB 0.775 33.308 32.500 0.055 0.000 0.889 41 K HN 0.398 nan 8.250 nan 0.000 0.484 42 P HA -0.065 nan 4.420 nan 0.000 0.217 42 P C -0.531 176.880 177.300 0.184 0.000 1.154 42 P CA 0.624 63.799 63.100 0.125 0.000 0.841 42 P CB 0.419 32.156 31.700 0.062 0.000 0.788 43 V N -0.580 119.412 119.914 0.129 0.000 2.686 43 V HA 0.507 4.627 4.120 0.001 0.000 0.306 43 V C -0.831 175.268 176.094 0.008 0.000 1.065 43 V CA -0.611 61.743 62.300 0.090 0.000 0.894 43 V CB 1.965 33.828 31.823 0.066 0.000 1.004 43 V HN -0.066 nan 8.190 nan 0.000 0.424 44 N N 1.305 119.962 118.700 -0.071 0.000 2.406 44 N HA 0.567 5.308 4.740 0.001 0.000 0.283 44 N C -0.973 174.334 175.510 -0.338 0.000 1.074 44 N CA -0.235 52.675 53.050 -0.234 0.000 0.916 44 N CB 2.316 40.577 38.487 -0.377 0.000 1.639 44 N HN 0.664 nan 8.380 nan 0.000 0.485 45 T N 2.409 116.674 114.554 -0.483 0.000 2.907 45 T HA 0.530 4.880 4.350 0.001 0.000 0.284 45 T C -0.938 173.395 174.700 -0.611 0.000 1.004 45 T CA -0.005 61.756 62.100 -0.565 0.000 1.063 45 T CB 0.345 68.569 68.868 -1.074 0.000 0.992 45 T HN 0.250 nan 8.240 nan 0.000 0.483 46 F N 1.213 121.016 119.950 -0.244 0.000 2.520 46 F HA 0.577 5.105 4.527 0.001 0.000 0.322 46 F C -0.341 175.235 175.800 -0.373 0.000 1.103 46 F CA -0.984 56.868 58.000 -0.247 0.000 0.926 46 F CB 1.822 40.768 39.000 -0.090 0.000 1.154 46 F HN 0.173 nan 8.300 nan 0.000 0.453 47 V N 3.594 123.401 119.914 -0.178 0.000 2.378 47 V HA 0.254 4.375 4.120 0.001 0.000 0.288 47 V C -0.264 175.690 176.094 -0.234 0.000 1.016 47 V CA -0.787 61.426 62.300 -0.146 0.000 0.840 47 V CB 1.123 32.972 31.823 0.044 0.000 0.994 47 V HN 0.645 nan 8.190 nan 0.000 0.431 48 H N 4.230 123.349 119.070 0.082 0.000 2.557 48 H HA 0.450 5.006 4.556 0.001 0.000 0.236 48 H C -0.110 175.249 175.328 0.052 0.000 1.676 48 H CA -0.091 55.991 56.048 0.056 0.000 1.197 48 H CB 0.356 30.122 29.762 0.007 0.000 1.604 48 H HN 0.649 nan 8.280 nan 0.000 0.509 49 E N 0.505 120.769 120.200 0.108 0.000 2.410 49 E HA 0.237 4.588 4.350 0.001 0.000 0.269 49 E C -0.011 176.639 176.600 0.084 0.000 0.937 49 E CA -0.844 55.613 56.400 0.095 0.000 0.793 49 E CB 1.799 31.552 29.700 0.088 0.000 1.314 49 E HN 0.294 nan 8.360 nan 0.000 0.447 50 S N 0.112 115.856 115.700 0.072 0.000 2.585 50 S HA 0.058 4.528 4.470 0.001 0.000 0.273 50 S C 1.058 175.702 174.600 0.073 0.000 1.339 50 S CA -0.571 57.668 58.200 0.065 0.000 1.028 50 S CB 0.705 63.936 63.200 0.051 0.000 0.906 50 S HN 0.510 nan 8.310 nan 0.000 0.528 51 L N 1.823 123.089 121.223 0.072 0.000 2.141 51 L HA 0.119 4.460 4.340 0.001 0.000 0.209 51 L C 2.393 179.298 176.870 0.059 0.000 1.094 51 L CA 2.135 57.026 54.840 0.084 0.000 0.763 51 L CB -1.552 40.552 42.059 0.076 0.000 0.908 51 L HN 0.938 nan 8.230 nan 0.000 0.437 52 A N -1.068 121.778 122.820 0.042 0.000 1.898 52 A HA -0.136 4.184 4.320 0.001 0.000 0.214 52 A C 1.958 179.556 177.584 0.024 0.000 1.183 52 A CA 1.399 53.451 52.037 0.025 0.000 0.622 52 A CB -0.673 18.341 19.000 0.023 0.000 0.824 52 A HN 0.441 nan 8.150 nan 0.000 0.444 53 D N -0.251 120.171 120.400 0.037 0.000 2.149 53 D HA -0.110 4.530 4.640 0.001 0.000 0.198 53 D C 1.945 178.268 176.300 0.038 0.000 0.990 53 D CA 1.446 55.469 54.000 0.038 0.000 0.839 53 D CB -0.160 40.669 40.800 0.048 0.000 0.948 53 D HN 0.225 nan 8.370 nan 0.000 0.460 54 V N 0.289 120.239 119.914 0.060 0.000 2.488 54 V HA -0.161 3.960 4.120 0.001 0.000 0.246 54 V C 2.277 178.371 176.094 -0.000 0.000 1.046 54 V CA 1.121 63.463 62.300 0.069 0.000 1.053 54 V CB -0.472 31.452 31.823 0.168 0.000 0.679 54 V HN 0.161 nan 8.190 nan 0.000 0.458 55 Q N 0.346 120.134 119.800 -0.020 0.000 2.197 55 Q HA -0.201 4.139 4.340 0.001 0.000 0.207 55 Q C 2.303 178.246 176.000 -0.094 0.000 0.984 55 Q CA 1.764 57.517 55.803 -0.083 0.000 0.869 55 Q CB -0.405 28.300 28.738 -0.055 0.000 0.906 55 Q HN 0.681 nan 8.270 nan 0.000 0.426 56 A N 0.073 122.858 122.820 -0.058 0.000 2.121 56 A HA -0.071 4.250 4.320 0.001 0.000 0.218 56 A C 2.136 179.652 177.584 -0.113 0.000 1.154 56 A CA 0.735 52.733 52.037 -0.064 0.000 0.679 56 A CB -0.209 18.779 19.000 -0.021 0.000 0.795 56 A HN 0.213 nan 8.150 nan 0.000 0.458 57 V N -1.177 118.665 119.914 -0.120 0.000 2.913 57 V HA -0.244 3.877 4.120 0.001 0.000 0.260 57 V C 2.178 178.131 176.094 -0.235 0.000 1.098 57 V CA 1.513 63.725 62.300 -0.148 0.000 1.121 57 V CB -0.981 30.789 31.823 -0.090 0.000 0.714 57 V HN 0.702 nan 8.190 nan 0.000 0.487 58 c N 0.823 119.229 118.600 -0.323 0.000 2.460 58 c HA -0.031 4.540 4.570 0.001 0.000 0.291 58 c C 2.383 176.007 174.090 -0.776 0.000 1.493 58 c CA 1.212 57.169 56.329 -0.621 0.000 1.748 58 c CB -1.559 40.682 42.510 -0.448 0.000 1.656 58 c HN 0.747 nan 8.230 nan 0.000 0.576 59 S N -1.993 113.452 115.700 -0.424 0.000 2.819 59 S HA 0.211 4.682 4.470 0.001 0.000 0.249 59 S C 0.404 174.915 174.600 -0.148 0.000 1.030 59 S CA -0.427 57.623 58.200 -0.250 0.000 1.052 59 S CB 0.022 63.152 63.200 -0.117 0.000 1.017 59 S HN 0.683 nan 8.310 nan 0.000 0.576 60 Q N 1.329 120.988 119.800 -0.235 0.000 3.073 60 Q HA 0.398 4.738 4.340 0.001 0.000 0.219 60 Q C -0.389 175.517 176.000 -0.157 0.000 1.167 60 Q CA -0.620 54.892 55.803 -0.486 0.000 0.334 60 Q CB 0.032 28.197 28.738 -0.956 0.000 5.769 60 Q HN 0.226 nan 8.270 nan 0.000 0.319 61 K N 2.130 122.379 120.400 -0.253 0.000 2.310 61 K HA 0.064 4.384 4.320 0.001 0.000 0.290 61 K C -0.685 175.947 176.600 0.053 0.000 1.077 61 K CA 0.110 56.421 56.287 0.040 0.000 0.922 61 K CB 0.152 32.686 32.500 0.057 0.000 1.057 61 K HN 0.364 nan 8.250 nan 0.000 0.479 62 N N 4.311 123.029 118.700 0.031 0.000 2.430 62 N HA 0.202 4.942 4.740 0.001 0.000 0.265 62 N C -0.770 174.605 175.510 -0.226 0.000 1.100 62 N CA -0.472 52.416 53.050 -0.269 0.000 0.961 62 N CB 0.671 39.062 38.487 -0.161 0.000 1.075 62 N HN 0.374 nan 8.380 nan 0.000 0.478 63 V N 0.540 120.273 119.914 -0.301 0.000 3.074 63 V HA 0.797 4.917 4.120 0.001 0.000 0.314 63 V C 0.112 176.089 176.094 -0.195 0.000 1.117 63 V CA -1.266 60.921 62.300 -0.188 0.000 1.014 63 V CB 0.956 32.692 31.823 -0.145 0.000 1.057 63 V HN 0.680 nan 8.190 nan 0.000 0.438 64 A N 0.632 123.373 122.820 -0.132 0.000 2.462 64 A HA 0.488 4.808 4.320 0.001 0.000 0.243 64 A C 0.565 178.080 177.584 -0.115 0.000 1.076 64 A CA -0.068 51.901 52.037 -0.114 0.000 0.773 64 A CB -0.355 18.598 19.000 -0.079 0.000 1.010 64 A HN 1.171 nan 8.150 nan 0.000 0.493 65 c N 1.325 119.859 118.600 -0.110 0.000 2.705 65 c HA 0.201 4.771 4.570 0.001 0.000 0.382 65 c C 1.921 175.966 174.090 -0.074 0.000 1.322 65 c CA -0.058 56.214 56.329 -0.095 0.000 2.290 65 c CB 0.091 42.547 42.510 -0.090 0.000 2.650 65 c HN 0.993 nan 8.230 nan 0.000 0.695 66 K N 1.444 121.804 120.400 -0.067 0.000 2.439 66 K HA -0.108 4.213 4.320 0.001 0.000 0.197 66 K C 1.038 177.610 176.600 -0.047 0.000 1.041 66 K CA 1.674 57.931 56.287 -0.050 0.000 0.970 66 K CB -0.620 31.857 32.500 -0.038 0.000 0.773 66 K HN 0.817 nan 8.250 nan 0.000 0.479 67 N N 0.509 119.174 118.700 -0.057 0.000 2.461 67 N HA -0.012 4.729 4.740 0.001 0.000 0.188 67 N C 0.964 176.446 175.510 -0.047 0.000 1.134 67 N CA 0.199 53.216 53.050 -0.054 0.000 0.878 67 N CB -0.022 38.424 38.487 -0.069 0.000 0.972 67 N HN 0.255 nan 8.380 nan 0.000 0.456 68 G N 0.651 109.422 108.800 -0.048 0.000 2.225 68 G HA2 -0.336 3.625 3.960 0.001 0.000 0.272 68 G HA3 -0.336 3.625 3.960 0.001 0.000 0.272 68 G C 0.160 175.032 174.900 -0.046 0.000 0.996 68 G CA 0.349 45.422 45.100 -0.046 0.000 0.710 68 G HN 0.450 nan 8.290 nan 0.000 0.522 69 Q N -0.476 119.295 119.800 -0.049 0.000 2.614 69 Q HA 0.303 4.643 4.340 0.001 0.000 0.244 69 Q C 1.510 177.472 176.000 -0.064 0.000 1.097 69 Q CA 1.333 57.109 55.803 -0.044 0.000 0.986 69 Q CB 0.314 29.029 28.738 -0.039 0.000 1.308 69 Q HN 0.677 nan 8.270 nan 0.000 0.546 70 T N -2.568 111.950 114.554 -0.061 0.000 3.288 70 T HA 0.088 4.438 4.350 0.001 0.000 0.293 70 T C 0.327 174.949 174.700 -0.130 0.000 1.008 70 T CA -0.489 61.552 62.100 -0.098 0.000 0.929 70 T CB -0.156 68.669 68.868 -0.072 0.000 1.152 70 T HN 0.550 nan 8.240 nan 0.000 0.517 71 N N 0.647 119.297 118.700 -0.084 0.000 2.453 71 N HA 0.195 4.936 4.740 0.001 0.000 0.270 71 N C -0.363 175.068 175.510 -0.131 0.000 1.195 71 N CA -0.394 52.639 53.050 -0.029 0.000 0.902 71 N CB -0.635 37.931 38.487 0.132 0.000 1.186 71 N HN 0.292 nan 8.380 nan 0.000 0.510 72 c N 0.162 118.562 118.600 -0.333 0.000 2.349 72 c HA 0.619 5.189 4.570 0.001 0.000 0.361 72 c C -0.767 172.899 174.090 -0.707 0.000 1.189 72 c CA -0.350 55.794 56.329 -0.308 0.000 2.155 72 c CB 0.059 42.445 42.510 -0.206 0.000 2.336 72 c HN 0.455 nan 8.230 nan 0.000 0.540 73 Y N 0.345 120.574 120.300 -0.117 0.000 2.401 73 Y HA 0.371 4.922 4.550 0.002 0.000 0.330 73 Y C -0.096 175.716 175.900 -0.147 0.000 1.071 73 Y CA -0.332 57.694 58.100 -0.125 0.000 1.049 73 Y CB 1.018 39.399 38.460 -0.132 0.000 1.239 73 Y HN 0.605 nan 8.280 nan 0.000 0.437 74 Q N 2.389 122.175 119.800 -0.023 0.000 2.279 74 Q HA 0.403 4.743 4.340 0.001 0.000 0.256 74 Q C -0.229 175.742 176.000 -0.047 0.000 0.937 74 Q CA -0.635 55.146 55.803 -0.037 0.000 0.933 74 Q CB 0.969 29.675 28.738 -0.054 0.000 1.189 74 Q HN 0.790 nan 8.270 nan 0.000 0.417 75 S N 3.224 118.935 115.700 0.019 0.000 2.549 75 S HA -0.011 4.460 4.470 0.001 0.000 0.286 75 S C 0.492 175.205 174.600 0.189 0.000 1.314 75 S CA -0.347 57.867 58.200 0.023 0.000 1.062 75 S CB 0.331 63.574 63.200 0.071 0.000 0.865 75 S HN 0.612 nan 8.310 nan 0.000 0.498 76 Y N 2.483 122.888 120.300 0.174 0.000 2.128 76 Y HA -0.060 4.490 4.550 0.001 0.000 0.284 76 Y C 1.961 178.006 175.900 0.242 0.000 1.154 76 Y CA 0.943 59.152 58.100 0.181 0.000 1.149 76 Y CB -1.161 37.361 38.460 0.103 0.000 0.976 76 Y HN 0.885 nan 8.280 nan 0.000 0.505 77 S N -0.620 115.228 115.700 0.247 0.000 2.690 77 S HA 0.449 4.919 4.470 0.001 0.000 0.291 77 S C 0.255 174.674 174.600 -0.302 0.000 1.138 77 S CA -0.476 57.736 58.200 0.020 0.000 1.013 77 S CB 1.532 64.752 63.200 0.033 0.000 1.053 77 S HN 0.302 nan 8.310 nan 0.000 0.539 78 T N -0.527 113.738 114.554 -0.482 0.000 2.802 78 T HA 0.519 4.869 4.350 0.001 0.000 0.305 78 T C -0.095 174.520 174.700 -0.142 0.000 1.053 78 T CA -0.459 61.389 62.100 -0.419 0.000 1.058 78 T CB -0.163 68.528 68.868 -0.295 0.000 0.988 78 T HN 0.705 nan 8.240 nan 0.000 0.539 79 M N 1.138 120.696 119.600 -0.071 0.000 2.470 79 M HA 0.317 4.798 4.480 0.001 0.000 0.285 79 M C -0.198 176.130 176.300 0.046 0.000 1.213 79 M CA -0.786 54.522 55.300 0.013 0.000 0.901 79 M CB 2.757 35.388 32.600 0.052 0.000 1.718 79 M HN 0.792 nan 8.290 nan 0.000 0.469 80 S N 3.162 118.906 115.700 0.074 0.000 2.466 80 S HA 0.447 4.918 4.470 0.001 0.000 0.286 80 S C -0.727 173.995 174.600 0.203 0.000 1.221 80 S CA -0.396 57.872 58.200 0.114 0.000 1.091 80 S CB -0.643 62.625 63.200 0.114 0.000 0.956 80 S HN 0.472 nan 8.310 nan 0.000 0.501 81 I N 2.318 122.993 120.570 0.174 0.000 2.730 81 I HA 0.648 4.818 4.170 0.001 0.000 0.298 81 I C -0.611 175.599 176.117 0.155 0.000 1.089 81 I CA -0.613 60.782 61.300 0.159 0.000 1.041 81 I CB 2.500 40.562 38.000 0.104 0.000 1.235 81 I HN 0.282 nan 8.210 nan 0.000 0.423 82 T N 3.129 117.776 114.554 0.154 0.000 2.772 82 T HA 0.308 4.659 4.350 0.001 0.000 0.288 82 T C -0.846 173.925 174.700 0.119 0.000 0.994 82 T CA -0.092 62.083 62.100 0.126 0.000 0.951 82 T CB 0.603 69.525 68.868 0.090 0.000 0.933 82 T HN 0.768 nan 8.240 nan 0.000 0.447 83 D N 2.113 122.563 120.400 0.083 0.000 2.280 83 D HA 0.373 5.014 4.640 0.001 0.000 0.243 83 D C -0.549 175.822 176.300 0.118 0.000 1.129 83 D CA -0.407 53.631 54.000 0.064 0.000 0.848 83 D CB 0.474 41.308 40.800 0.057 0.000 1.107 83 D HN 0.484 nan 8.370 nan 0.000 0.471 84 c N 4.243 122.916 118.600 0.122 0.000 2.329 84 c HA 0.706 5.276 4.570 0.001 0.000 0.329 84 c C 0.048 174.266 174.090 0.214 0.000 1.275 84 c CA -0.820 55.612 56.329 0.172 0.000 1.726 84 c CB 0.198 42.762 42.510 0.090 0.000 2.291 84 c HN 0.668 nan 8.230 nan 0.000 0.514 85 R N 1.679 122.369 120.500 0.317 0.000 2.564 85 R HA 0.300 4.640 4.340 0.001 0.000 0.284 85 R C -0.566 175.867 176.300 0.221 0.000 1.031 85 R CA -0.313 55.941 56.100 0.257 0.000 0.904 85 R CB 1.039 31.420 30.300 0.134 0.000 1.199 85 R HN 0.880 nan 8.270 nan 0.000 0.443 86 E N 2.114 122.343 120.200 0.048 0.000 2.502 86 E HA -0.033 4.318 4.350 0.001 0.000 0.261 86 E C -0.220 176.292 176.600 -0.146 0.000 0.974 86 E CA 0.522 56.735 56.400 -0.312 0.000 0.936 86 E CB 0.680 30.231 29.700 -0.248 0.000 0.926 86 E HN 0.645 nan 8.360 nan 0.000 0.459 87 T N 0.530 114.986 114.554 -0.164 0.000 2.788 87 T HA 0.263 4.614 4.350 0.001 0.000 0.280 87 T C 1.221 175.881 174.700 -0.068 0.000 0.984 87 T CA -0.382 61.675 62.100 -0.073 0.000 0.972 87 T CB 1.393 70.226 68.868 -0.059 0.000 1.039 87 T HN 0.478 nan 8.240 nan 0.000 0.530 88 G N -0.194 108.584 108.800 -0.038 0.000 2.572 88 G HA2 -0.032 3.929 3.960 0.001 0.000 0.216 88 G HA3 -0.032 3.929 3.960 0.001 0.000 0.216 88 G C 1.543 176.425 174.900 -0.030 0.000 1.133 88 G CA 0.399 45.481 45.100 -0.029 0.000 0.791 88 G HN 0.812 nan 8.290 nan 0.000 0.538 89 S N -0.037 115.643 115.700 -0.034 0.000 2.474 89 S HA 0.075 4.545 4.470 0.001 0.000 0.235 89 S C 1.355 175.932 174.600 -0.038 0.000 0.997 89 S CA 0.452 58.634 58.200 -0.030 0.000 0.949 89 S CB -0.020 63.164 63.200 -0.025 0.000 0.766 89 S HN 0.257 nan 8.310 nan 0.000 0.517 90 S N 1.624 117.290 115.700 -0.057 0.000 2.584 90 S HA 0.444 4.915 4.470 0.001 0.000 0.273 90 S C -0.485 174.094 174.600 -0.035 0.000 1.311 90 S CA -0.623 57.533 58.200 -0.074 0.000 1.034 90 S CB 0.621 63.727 63.200 -0.156 0.000 0.939 90 S HN 0.372 nan 8.310 nan 0.000 0.513 91 K N 3.842 124.235 120.400 -0.012 0.000 2.687 91 K HA 0.116 4.437 4.320 0.001 0.000 0.249 91 K C -1.863 174.766 176.600 0.049 0.000 0.994 91 K CA -0.588 55.709 56.287 0.017 0.000 0.913 91 K CB 0.872 33.366 32.500 -0.011 0.000 1.202 91 K HN 0.774 nan 8.250 nan 0.000 0.460 92 Y N 6.614 126.902 120.300 -0.021 0.000 2.544 92 Y HA 0.182 4.732 4.550 0.001 0.000 0.330 92 Y C -1.804 174.094 175.900 -0.003 0.000 1.136 92 Y CA -1.163 56.934 58.100 -0.006 0.000 1.417 92 Y CB 1.017 39.477 38.460 0.001 0.000 1.229 92 Y HN 0.487 nan 8.280 nan 0.000 0.532 93 P HA 0.188 nan 4.420 nan 0.000 0.282 93 P C -0.783 176.407 177.300 -0.183 0.000 1.327 93 P CA 0.246 62.725 63.100 -1.036 0.000 0.949 93 P CB 0.261 31.391 31.700 -0.950 0.000 1.445 94 N N 0.147 118.777 118.700 -0.118 0.000 2.878 94 N HA 0.086 4.827 4.740 0.001 0.000 0.282 94 N C -0.265 175.254 175.510 0.015 0.000 1.284 94 N CA -0.341 52.688 53.050 -0.035 0.000 1.053 94 N CB -0.575 37.882 38.487 -0.049 0.000 1.382 94 N HN 0.087 nan 8.380 nan 0.000 0.529 95 c N 1.561 120.208 118.600 0.079 0.000 2.538 95 c HA 0.295 4.866 4.570 0.001 0.000 0.408 95 c C 1.102 175.188 174.090 -0.006 0.000 1.421 95 c CA -0.714 55.640 56.329 0.041 0.000 1.642 95 c CB -1.531 41.112 42.510 0.222 0.000 2.553 95 c HN 0.462 nan 8.230 nan 0.000 0.604 96 A N 3.481 126.184 122.820 -0.194 0.000 2.386 96 A HA 0.835 5.155 4.320 0.001 0.000 0.311 96 A C -1.338 176.008 177.584 -0.395 0.000 1.068 96 A CA -0.399 51.548 52.037 -0.150 0.000 0.743 96 A CB 0.828 19.782 19.000 -0.076 0.000 1.258 96 A HN 0.792 nan 8.150 nan 0.000 0.429 97 Y N 0.535 120.861 120.300 0.043 0.000 2.477 97 Y HA 0.498 5.049 4.550 0.001 0.000 0.347 97 Y C 0.217 176.150 175.900 0.056 0.000 0.981 97 Y CA -0.593 57.539 58.100 0.054 0.000 1.033 97 Y CB 2.322 40.825 38.460 0.071 0.000 1.245 97 Y HN 0.688 nan 8.280 nan 0.000 0.455 98 K N 1.765 122.281 120.400 0.194 0.000 2.227 98 K HA 0.394 4.714 4.320 0.001 0.000 0.280 98 K C -0.963 175.739 176.600 0.169 0.000 1.041 98 K CA -0.272 56.099 56.287 0.141 0.000 0.905 98 K CB 0.734 33.289 32.500 0.092 0.000 1.068 98 K HN 0.699 nan 8.250 nan 0.000 0.470 99 T N 3.405 118.047 114.554 0.147 0.000 2.728 99 T HA 0.191 4.542 4.350 0.001 0.000 0.296 99 T C -0.746 174.006 174.700 0.087 0.000 0.940 99 T CA -0.240 61.946 62.100 0.144 0.000 1.013 99 T CB 1.040 69.995 68.868 0.144 0.000 0.912 99 T HN 0.502 nan 8.240 nan 0.000 0.484 100 T N 3.865 118.467 114.554 0.080 0.000 2.815 100 T HA 0.363 4.714 4.350 0.001 0.000 0.289 100 T C -0.306 174.410 174.700 0.026 0.000 1.000 100 T CA -0.756 61.372 62.100 0.047 0.000 0.958 100 T CB 1.503 70.403 68.868 0.053 0.000 0.944 100 T HN 0.462 nan 8.240 nan 0.000 0.442 101 Q N 2.631 122.425 119.800 -0.010 0.000 2.274 101 Q HA 0.695 5.036 4.340 0.001 0.000 0.256 101 Q C -0.944 175.051 176.000 -0.010 0.000 0.927 101 Q CA -0.311 55.471 55.803 -0.036 0.000 0.939 101 Q CB 0.759 29.432 28.738 -0.108 0.000 1.201 101 Q HN 0.869 nan 8.270 nan 0.000 0.426 102 A N 4.194 127.021 122.820 0.012 0.000 2.593 102 A HA 0.592 4.912 4.320 0.001 0.000 0.290 102 A C -1.290 176.311 177.584 0.028 0.000 1.126 102 A CA -0.962 51.088 52.037 0.022 0.000 0.695 102 A CB 1.515 20.539 19.000 0.040 0.000 1.290 102 A HN 0.839 nan 8.150 nan 0.000 0.414 103 N N 1.114 119.826 118.700 0.020 0.000 2.527 103 N HA 0.392 5.133 4.740 0.001 0.000 0.236 103 N C -1.036 174.480 175.510 0.010 0.000 0.999 103 N CA -0.077 52.980 53.050 0.012 0.000 0.935 103 N CB 1.136 39.619 38.487 -0.007 0.000 1.132 103 N HN 0.461 nan 8.380 nan 0.000 0.511 104 K N 0.437 120.852 120.400 0.025 0.000 2.444 104 K HA 0.386 4.706 4.320 0.001 0.000 0.252 104 K C -0.457 176.145 176.600 0.002 0.000 0.993 104 K CA -0.721 55.597 56.287 0.050 0.000 0.847 104 K CB 1.823 34.392 32.500 0.116 0.000 1.340 104 K HN 0.359 nan 8.250 nan 0.000 0.446 105 H N 1.042 120.153 119.070 0.069 0.000 2.690 105 H HA 0.204 4.761 4.556 0.001 0.000 0.365 105 H C 0.024 175.388 175.328 0.060 0.000 1.142 105 H CA 0.266 56.349 56.048 0.058 0.000 1.417 105 H CB 0.611 30.397 29.762 0.040 0.000 1.446 105 H HN 0.460 nan 8.280 nan 0.000 0.599 106 I N -0.375 120.287 120.570 0.153 0.000 2.693 106 I HA 0.511 4.681 4.170 0.001 0.000 0.303 106 I C -0.688 175.368 176.117 -0.102 0.000 1.025 106 I CA -0.982 60.337 61.300 0.031 0.000 1.086 106 I CB 1.782 39.830 38.000 0.081 0.000 1.268 106 I HN 0.278 nan 8.210 nan 0.000 0.440 107 I N 5.699 126.096 120.570 -0.287 0.000 2.436 107 I HA 0.529 4.699 4.170 0.001 0.000 0.289 107 I C -0.445 175.412 176.117 -0.432 0.000 1.010 107 I CA -0.953 60.187 61.300 -0.267 0.000 1.098 107 I CB 1.968 39.852 38.000 -0.193 0.000 1.266 107 I HN 0.561 nan 8.210 nan 0.000 0.434 108 V N 2.659 122.413 119.914 -0.267 0.000 2.823 108 V HA 0.902 5.023 4.120 0.001 0.000 0.312 108 V C -0.022 176.012 176.094 -0.101 0.000 1.072 108 V CA -0.792 61.372 62.300 -0.225 0.000 0.937 108 V CB 1.703 33.391 31.823 -0.225 0.000 1.013 108 V HN 0.767 nan 8.190 nan 0.000 0.430 109 A N 3.211 125.987 122.820 -0.074 0.000 2.302 109 A HA 0.683 5.004 4.320 0.001 0.000 0.295 109 A C 0.179 177.670 177.584 -0.155 0.000 1.235 109 A CA -0.289 51.735 52.037 -0.023 0.000 0.876 109 A CB -0.405 18.670 19.000 0.125 0.000 1.133 109 A HN 1.213 nan 8.150 nan 0.000 0.533 110 c N 2.083 120.555 118.600 -0.214 0.000 2.397 110 c HA 0.895 5.465 4.570 0.001 0.000 0.343 110 c C 0.295 174.036 174.090 -0.583 0.000 1.188 110 c CA -0.641 55.324 56.329 -0.607 0.000 1.992 110 c CB 0.588 42.432 42.510 -1.109 0.000 2.358 110 c HN 0.948 nan 8.230 nan 0.000 0.518 111 E N -0.443 119.441 120.200 -0.528 0.000 2.437 111 E HA 0.592 4.943 4.350 0.001 0.000 0.280 111 E C -0.126 176.454 176.600 -0.033 0.000 1.044 111 E CA -0.090 56.226 56.400 -0.139 0.000 0.826 111 E CB 2.210 31.894 29.700 -0.028 0.000 1.358 111 E HN 1.361 nan 8.360 nan 0.000 0.459 112 G N 1.082 109.966 108.800 0.139 0.000 2.627 112 G HA2 -0.182 3.778 3.960 0.001 0.000 0.214 112 G HA3 -0.182 3.778 3.960 0.001 0.000 0.214 112 G C -1.013 173.971 174.900 0.140 0.000 1.331 112 G CA -0.547 44.614 45.100 0.101 0.000 0.891 112 G HN 0.428 nan 8.290 nan 0.000 0.539 113 N N 1.729 120.470 118.700 0.068 0.000 2.576 113 N HA 0.643 5.383 4.740 0.001 0.000 0.269 113 N C -2.141 173.383 175.510 0.024 0.000 1.058 113 N CA -0.810 52.268 53.050 0.047 0.000 0.860 113 N CB 1.334 39.835 38.487 0.024 0.000 1.249 113 N HN 0.689 nan 8.380 nan 0.000 0.525 114 P HA 0.119 nan 4.420 nan 0.000 0.274 114 P C -0.868 176.476 177.300 0.073 0.000 1.231 114 P CA -0.239 62.883 63.100 0.037 0.000 0.790 114 P CB 0.392 32.099 31.700 0.011 0.000 0.951 115 Y N 2.604 122.858 120.300 -0.077 0.000 2.680 115 Y HA 0.298 4.849 4.550 0.001 0.000 0.356 115 Y C 0.220 176.038 175.900 -0.137 0.000 1.122 115 Y CA -0.305 57.736 58.100 -0.099 0.000 1.509 115 Y CB -0.587 37.806 38.460 -0.112 0.000 1.245 115 Y HN 0.190 nan 8.280 nan 0.000 0.513 116 V N 3.788 123.546 119.914 -0.261 0.000 3.126 116 V HA 0.739 4.859 4.120 0.001 0.000 0.314 116 V C -2.815 172.994 176.094 -0.475 0.000 1.138 116 V CA -3.404 58.711 62.300 -0.308 0.000 1.034 116 V CB 1.861 33.564 31.823 -0.201 0.000 1.075 116 V HN 0.405 nan 8.190 nan 0.000 0.442 117 P HA 0.221 nan 4.420 nan 0.000 0.267 117 P C 0.472 177.246 177.300 -0.876 0.000 1.205 117 P CA 0.327 62.911 63.100 -0.859 0.000 0.765 117 P CB 0.859 31.797 31.700 -1.270 0.000 0.828 118 V N -0.296 119.249 119.914 -0.615 0.000 3.502 118 V HA 0.344 4.464 4.120 0.001 0.000 0.288 118 V C 0.291 176.056 176.094 -0.549 0.000 1.461 118 V CA 0.515 62.522 62.300 -0.490 0.000 1.029 118 V CB -0.571 30.977 31.823 -0.458 0.000 0.843 118 V HN 0.463 nan 8.190 nan 0.000 0.438 119 H N -0.396 118.699 119.070 0.041 0.000 2.980 119 H HA 0.546 5.103 4.556 0.001 0.000 0.367 119 H C -1.936 173.523 175.328 0.217 0.000 1.206 119 H CA -0.910 55.252 56.048 0.190 0.000 1.126 119 H CB 2.562 32.355 29.762 0.053 0.000 1.838 119 H HN 0.218 nan 8.280 nan 0.000 0.552 120 F N 1.773 121.834 119.950 0.186 0.000 2.325 120 F HA 0.138 4.666 4.527 0.001 0.000 0.369 120 F C 0.914 176.700 175.800 -0.022 0.000 1.095 120 F CA -0.416 57.544 58.000 -0.065 0.000 1.082 120 F CB 0.633 39.223 39.000 -0.684 0.000 1.289 120 F HN 0.576 nan 8.300 nan 0.000 0.462 121 D N 3.544 123.750 120.400 -0.322 0.000 2.162 121 D HA 0.382 5.023 4.640 0.001 0.000 0.205 121 D C -0.048 176.218 176.300 -0.057 0.000 0.964 121 D CA 1.231 55.156 54.000 -0.125 0.000 0.847 121 D CB 0.418 41.123 40.800 -0.158 0.000 0.988 121 D HN 0.579 nan 8.370 nan 0.000 0.480 122 A N -1.138 121.559 122.820 -0.204 0.000 2.489 122 A HA 0.508 4.828 4.320 0.001 0.000 0.293 122 A C -1.336 176.286 177.584 0.063 0.000 1.004 122 A CA -0.323 51.755 52.037 0.069 0.000 0.626 122 A CB 0.439 19.449 19.000 0.018 0.000 1.345 122 A HN 0.208 nan 8.150 nan 0.000 0.447 123 S N -0.363 115.471 115.700 0.224 0.000 2.536 123 S HA 0.863 5.333 4.470 0.001 0.000 0.298 123 S C -0.332 174.350 174.600 0.136 0.000 1.083 123 S CA -0.047 58.272 58.200 0.198 0.000 0.995 123 S CB 1.332 64.705 63.200 0.289 0.000 1.058 123 S HN 2.361 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.999 119.914 0.141 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.365 62.300 0.109 0.000 1.235 124 V CB 0.000 31.851 31.823 0.047 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556