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 1the_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPESFDAREQ WSNcPTIAQI RDQGScGSCW AFGAVEAMSD RIcIHTNGRV DATA SEQUENCE NVEVSAEDLL TccGIQcGDG cNGGYPSGAW NFWTRKGLVS GGVYNSHIGc DATA SEQUENCE LPYTIPPcEH HVNGARPPcT GEGDTPKcNK McEAGYSTSY KEDKHYGYTS DATA SEQUENCE YSVSDSEKEI MAEIYKNGPV EGAFTVFSDF LTYKSGVYKH EAGDVMGGHA DATA SEQUENCE IRILGWGIEN GVPYWLVANS WNADWGDNGF FKILRGENHC GIESEIVAGI DATA SEQUENCE PRT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.809 176.870 -0.102 0.000 1.165 1 L CA 0.000 54.702 54.840 -0.230 0.000 0.813 1 L CB 0.000 41.932 42.059 -0.211 0.000 0.961 2 P HA 0.028 nan 4.420 nan 0.000 0.267 2 P C -0.015 177.432 177.300 0.245 0.000 1.200 2 P CA -0.091 63.046 63.100 0.062 0.000 0.772 2 P CB 0.898 32.627 31.700 0.049 0.000 0.855 3 E N 0.788 121.075 120.200 0.146 0.000 2.274 3 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 3 E C -0.392 176.324 176.600 0.193 0.000 0.996 3 E CA 0.510 57.009 56.400 0.164 0.000 0.840 3 E CB 0.302 30.037 29.700 0.057 0.000 0.772 3 E HN 0.418 nan 8.360 nan 0.000 0.491 4 S N -0.665 115.060 115.700 0.041 0.000 2.546 4 S HA 0.580 5.050 4.470 -0.000 0.000 0.274 4 S C -1.446 172.931 174.600 -0.372 0.000 1.121 4 S CA -0.704 57.383 58.200 -0.189 0.000 0.887 4 S CB 1.682 64.825 63.200 -0.096 0.000 1.094 4 S HN 0.272 nan 8.310 nan 0.000 0.474 5 F N 1.952 121.329 119.950 -0.955 0.000 2.628 5 F HA 0.589 5.116 4.527 -0.000 0.000 0.309 5 F C -1.987 173.493 175.800 -0.534 0.000 1.108 5 F CA -0.447 57.033 58.000 -0.867 0.000 0.971 5 F CB 1.669 39.767 39.000 -1.504 0.000 1.279 5 F HN 0.524 nan 8.300 nan 0.000 0.441 6 D N 3.769 123.546 120.400 -1.037 0.000 2.602 6 D HA 0.435 5.075 4.640 -0.000 0.000 0.245 6 D C 0.235 176.031 176.300 -0.839 0.000 1.325 6 D CA 0.106 53.711 54.000 -0.658 0.000 0.952 6 D CB 2.159 42.729 40.800 -0.383 0.000 1.317 6 D HN 0.734 nan 8.370 nan 0.000 0.577 7 A N 4.340 126.873 122.820 -0.479 0.000 2.024 7 A HA -0.169 4.150 4.320 -0.000 0.000 0.220 7 A C 1.974 179.525 177.584 -0.054 0.000 1.164 7 A CA 1.148 53.103 52.037 -0.137 0.000 0.643 7 A CB -0.162 19.052 19.000 0.356 0.000 0.806 7 A HN 0.646 nan 8.150 nan 0.000 0.451 8 R N -0.107 120.335 120.500 -0.096 0.000 2.081 8 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 8 R C 1.938 178.165 176.300 -0.122 0.000 1.131 8 R CA 1.501 57.568 56.100 -0.055 0.000 0.960 8 R CB -0.266 29.992 30.300 -0.070 0.000 0.856 8 R HN 0.644 nan 8.270 nan 0.000 0.436 9 E N 0.429 120.484 120.200 -0.242 0.000 2.107 9 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 9 E C 1.932 178.349 176.600 -0.305 0.000 0.982 9 E CA 0.843 57.097 56.400 -0.243 0.000 0.809 9 E CB -0.061 29.476 29.700 -0.271 0.000 0.756 9 E HN 0.261 nan 8.360 nan 0.000 0.459 10 Q N -0.135 119.370 119.800 -0.492 0.000 2.123 10 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 10 Q C 0.222 175.792 176.000 -0.716 0.000 0.966 10 Q CA 1.000 56.357 55.803 -0.743 0.000 0.845 10 Q CB 0.251 28.241 28.738 -1.246 0.000 0.907 10 Q HN 0.251 nan 8.270 nan 0.000 0.439 11 W N 0.872 122.122 121.300 -0.083 0.000 1.950 11 W HA 0.302 4.962 4.660 -0.000 0.000 0.289 11 W C 0.745 177.238 176.519 -0.043 0.000 0.883 11 W CA 0.094 57.410 57.345 -0.048 0.000 2.031 11 W CB 0.026 29.468 29.460 -0.030 0.000 2.266 11 W HN 0.281 nan 8.180 nan 0.000 0.400 12 S N -0.349 115.392 115.700 0.069 0.000 2.419 12 S HA -0.298 4.172 4.470 -0.000 0.000 0.233 12 S C 1.335 175.970 174.600 0.059 0.000 1.016 12 S CA 1.713 59.934 58.200 0.036 0.000 0.974 12 S CB -0.564 62.629 63.200 -0.012 0.000 0.786 12 S HN 0.561 nan 8.310 nan 0.000 0.492 13 N N 0.027 118.773 118.700 0.077 0.000 2.573 13 N HA -0.004 4.736 4.740 -0.000 0.000 0.187 13 N C -0.112 175.442 175.510 0.073 0.000 1.107 13 N CA 0.713 53.804 53.050 0.069 0.000 0.918 13 N CB -0.496 38.035 38.487 0.073 0.000 0.966 13 N HN 0.299 nan 8.380 nan 0.000 0.448 14 c N 2.077 120.736 118.600 0.098 0.000 2.170 14 c HA 0.338 4.908 4.570 -0.000 0.000 0.339 14 c C -0.999 173.131 174.090 0.068 0.000 1.056 14 c CA -1.436 54.939 56.329 0.076 0.000 1.535 14 c CB 0.534 43.095 42.510 0.085 0.000 1.785 14 c HN 0.393 nan 8.230 nan 0.000 0.440 15 P HA -0.109 nan 4.420 nan 0.000 0.221 15 P C 1.523 178.856 177.300 0.054 0.000 1.150 15 P CA 1.567 64.698 63.100 0.053 0.000 0.800 15 P CB -0.144 31.582 31.700 0.042 0.000 0.787 16 T N -1.875 112.701 114.554 0.036 0.000 2.849 16 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 16 T C 1.946 176.679 174.700 0.056 0.000 1.066 16 T CA 0.849 62.965 62.100 0.027 0.000 1.130 16 T CB -1.312 67.549 68.868 -0.012 0.000 0.864 16 T HN 0.076 nan 8.240 nan 0.000 0.481 17 I N 1.473 122.091 120.570 0.079 0.000 2.361 17 I HA -0.033 4.137 4.170 -0.000 0.000 0.251 17 I C 2.937 179.158 176.117 0.173 0.000 1.133 17 I CA 1.175 62.547 61.300 0.120 0.000 1.413 17 I CB -0.423 37.662 38.000 0.142 0.000 1.073 17 I HN 0.358 nan 8.210 nan 0.000 0.424 18 A N -0.307 122.609 122.820 0.160 0.000 2.238 18 A HA -0.006 4.314 4.320 -0.000 0.000 0.210 18 A C 1.248 178.980 177.584 0.247 0.000 1.179 18 A CA -0.074 52.101 52.037 0.230 0.000 0.827 18 A CB -0.249 18.838 19.000 0.145 0.000 0.856 18 A HN 0.427 nan 8.150 nan 0.000 0.488 19 Q N 0.840 120.724 119.800 0.140 0.000 2.314 19 Q HA 0.360 4.700 4.340 -0.000 0.000 0.258 19 Q C -1.064 174.943 176.000 0.012 0.000 0.954 19 Q CA -0.225 55.627 55.803 0.081 0.000 0.890 19 Q CB 0.470 29.235 28.738 0.045 0.000 1.210 19 Q HN 0.290 nan 8.270 nan 0.000 0.410 20 I N 4.834 125.387 120.570 -0.028 0.000 2.336 20 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 20 I C 0.368 176.464 176.117 -0.035 0.000 0.991 20 I CA -0.207 61.025 61.300 -0.113 0.000 1.227 20 I CB 1.273 39.175 38.000 -0.163 0.000 1.366 20 I HN 0.764 nan 8.210 nan 0.000 0.466 21 R N 3.360 123.836 120.500 -0.039 0.000 2.843 21 R HA 0.546 4.886 4.340 -0.000 0.000 0.232 21 R C -0.890 175.343 176.300 -0.111 0.000 1.305 21 R CA -0.917 55.179 56.100 -0.006 0.000 1.096 21 R CB 1.141 31.518 30.300 0.128 0.000 1.455 21 R HN 0.415 nan 8.270 nan 0.000 0.520 22 D N 0.698 120.996 120.400 -0.170 0.000 2.476 22 D HA 0.023 4.663 4.640 -0.000 0.000 0.251 22 D C 0.349 176.338 176.300 -0.518 0.000 1.291 22 D CA -0.356 53.506 54.000 -0.231 0.000 0.939 22 D CB 1.490 42.293 40.800 0.004 0.000 1.221 22 D HN 0.609 nan 8.370 nan 0.000 0.567 23 Q N 2.756 121.995 119.800 -0.935 0.000 2.364 23 Q HA 0.125 4.465 4.340 -0.000 0.000 0.209 23 Q C 1.075 177.005 176.000 -0.117 0.000 0.977 23 Q CA 0.801 55.924 55.803 -1.133 0.000 0.885 23 Q CB -0.047 28.119 28.738 -0.953 0.000 0.941 23 Q HN 0.563 nan 8.270 nan 0.000 0.464 24 G N 0.830 109.651 108.800 0.034 0.000 2.593 24 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.237 24 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.237 24 G C -0.422 174.481 174.900 0.006 0.000 1.312 24 G CA -0.138 45.002 45.100 0.066 0.000 0.896 24 G HN 0.303 nan 8.290 nan 0.000 0.574 25 S N 0.112 115.762 115.700 -0.083 0.000 3.983 25 S HA 0.465 4.935 4.470 -0.000 0.000 0.194 25 S C 0.048 174.623 174.600 -0.043 0.000 1.464 25 S CA 0.526 58.664 58.200 -0.105 0.000 1.021 25 S CB -0.625 62.489 63.200 -0.143 0.000 1.424 25 S HN 1.523 nan 8.310 nan 0.000 0.473 26 c N 0.537 119.144 118.600 0.012 0.000 3.090 26 c HA 0.705 5.275 4.570 -0.000 0.000 0.347 26 c C 0.617 174.758 174.090 0.085 0.000 1.147 26 c CA -0.649 55.714 56.329 0.055 0.000 1.305 26 c CB 0.756 43.326 42.510 0.099 0.000 1.692 26 c HN 0.589 nan 8.230 nan 0.000 0.506 27 G N 3.060 111.924 108.800 0.107 0.000 3.636 27 G HA2 0.383 4.343 3.960 -0.000 0.000 0.260 27 G HA3 0.383 4.343 3.960 -0.000 0.000 0.260 27 G C 0.636 175.666 174.900 0.217 0.000 1.014 27 G CA 0.447 45.631 45.100 0.140 0.000 1.797 27 G HN 1.411 nan 8.290 nan 0.000 0.637 28 S N -1.078 114.695 115.700 0.122 0.000 2.588 28 S HA -0.011 4.459 4.470 -0.000 0.000 0.245 28 S C 1.972 176.459 174.600 -0.189 0.000 1.021 28 S CA 0.126 58.257 58.200 -0.114 0.000 1.006 28 S CB -0.840 62.359 63.200 -0.001 0.000 0.830 28 S HN 0.733 nan 8.310 nan 0.000 0.468 29 C N 0.771 120.089 119.300 0.031 0.000 2.411 29 C HA -0.014 4.446 4.460 -0.000 0.000 0.279 29 C C 2.641 177.620 174.990 -0.018 0.000 1.288 29 C CA 0.383 59.427 59.018 0.044 0.000 1.764 29 C CB -1.986 25.845 27.740 0.151 0.000 1.974 29 C HN 0.891 nan 8.230 nan 0.000 0.498 30 W N 2.402 123.714 121.300 0.019 0.000 2.342 30 W HA 0.004 4.664 4.660 -0.000 0.000 0.297 30 W C 2.122 178.624 176.519 -0.029 0.000 1.213 30 W CA 1.398 58.733 57.345 -0.018 0.000 1.251 30 W CB -1.414 28.012 29.460 -0.056 0.000 1.136 30 W HN 0.474 nan 8.180 nan 0.000 0.526 31 A N 0.751 122.916 122.820 -1.092 0.000 1.897 31 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 31 A C 1.878 179.072 177.584 -0.650 0.000 1.181 31 A CA 1.230 52.638 52.037 -1.049 0.000 0.620 31 A CB -1.330 16.817 19.000 -1.422 0.000 0.821 31 A HN 0.174 nan 8.150 nan 0.000 0.443 32 F N 0.546 120.203 119.950 -0.489 0.000 2.102 32 F HA -0.014 4.512 4.527 -0.000 0.000 0.298 32 F C 2.679 178.320 175.800 -0.266 0.000 1.105 32 F CA 1.253 59.036 58.000 -0.362 0.000 1.239 32 F CB -0.910 37.895 39.000 -0.325 0.000 0.991 32 F HN 0.277 nan 8.300 nan 0.000 0.474 33 G N -0.653 108.120 108.800 -0.046 0.000 2.450 33 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 33 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 33 G C 1.816 176.709 174.900 -0.012 0.000 1.130 33 G CA 0.911 45.995 45.100 -0.028 0.000 0.760 33 G HN 0.475 nan 8.290 nan 0.000 0.557 34 A N 0.618 123.378 122.820 -0.099 0.000 1.840 34 A HA 0.107 4.426 4.320 -0.000 0.000 0.214 34 A C 2.687 179.929 177.584 -0.569 0.000 1.198 34 A CA 2.340 54.203 52.037 -0.289 0.000 0.608 34 A CB -0.957 17.755 19.000 -0.480 0.000 0.839 34 A HN 0.870 nan 8.150 nan 0.000 0.443 35 V N -1.637 117.940 119.914 -0.561 0.000 2.759 35 V HA -0.190 3.930 4.120 -0.000 0.000 0.256 35 V C 1.786 177.641 176.094 -0.398 0.000 1.080 35 V CA 2.360 64.321 62.300 -0.564 0.000 1.101 35 V CB -1.004 30.492 31.823 -0.545 0.000 0.698 35 V HN 0.599 nan 8.190 nan 0.000 0.477 36 E N 1.458 121.485 120.200 -0.289 0.000 2.047 36 E HA -0.045 4.304 4.350 -0.000 0.000 0.191 36 E C 2.398 178.932 176.600 -0.110 0.000 0.987 36 E CA 1.413 57.717 56.400 -0.160 0.000 0.799 36 E CB -0.401 29.245 29.700 -0.089 0.000 0.752 36 E HN 0.710 nan 8.360 nan 0.000 0.449 37 A N 0.623 123.399 122.820 -0.074 0.000 1.968 37 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 37 A C 2.083 179.640 177.584 -0.045 0.000 1.169 37 A CA 1.046 53.109 52.037 0.043 0.000 0.638 37 A CB -0.338 18.821 19.000 0.265 0.000 0.812 37 A HN 0.122 nan 8.150 nan 0.000 0.446 38 M N -0.470 118.912 119.600 -0.362 0.000 2.132 38 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 38 M C 2.413 178.563 176.300 -0.251 0.000 1.065 38 M CA 1.606 56.571 55.300 -0.559 0.000 1.122 38 M CB -0.283 31.628 32.600 -1.148 0.000 1.365 38 M HN 0.384 nan 8.290 nan 0.000 0.411 39 S N 0.699 116.261 115.700 -0.230 0.000 2.359 39 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 39 S C 1.421 175.976 174.600 -0.075 0.000 1.039 39 S CA 1.731 59.845 58.200 -0.142 0.000 1.042 39 S CB -0.613 62.503 63.200 -0.140 0.000 0.915 39 S HN 0.444 nan 8.310 nan 0.000 0.439 40 D N 0.912 121.280 120.400 -0.054 0.000 2.092 40 D HA -0.084 4.556 4.640 -0.000 0.000 0.193 40 D C 2.153 178.422 176.300 -0.052 0.000 0.994 40 D CA 1.140 55.118 54.000 -0.037 0.000 0.828 40 D CB -0.288 40.509 40.800 -0.005 0.000 0.963 40 D HN 0.303 nan 8.370 nan 0.000 0.450 41 R N -0.067 120.447 120.500 0.024 0.000 2.115 41 R HA 0.070 4.410 4.340 -0.000 0.000 0.226 41 R C 2.510 178.968 176.300 0.262 0.000 1.100 41 R CA 0.363 56.566 56.100 0.172 0.000 0.980 41 R CB -0.155 30.304 30.300 0.264 0.000 0.875 41 R HN 0.243 nan 8.270 nan 0.000 0.445 42 I N -0.136 120.523 120.570 0.148 0.000 2.226 42 I HA -0.391 3.779 4.170 -0.000 0.000 0.245 42 I C 2.715 178.866 176.117 0.056 0.000 1.100 42 I CA 1.026 62.403 61.300 0.128 0.000 1.374 42 I CB -0.359 37.669 38.000 0.047 0.000 1.057 42 I HN 0.327 nan 8.210 nan 0.000 0.413 43 c N 1.283 119.878 118.600 -0.008 0.000 2.462 43 c HA -0.139 4.430 4.570 -0.000 0.000 0.278 43 c C 2.765 176.793 174.090 -0.103 0.000 1.253 43 c CA 0.765 57.070 56.329 -0.040 0.000 1.713 43 c CB -0.843 41.641 42.510 -0.044 0.000 2.049 43 c HN 0.397 nan 8.230 nan 0.000 0.477 44 I N 0.052 120.480 120.570 -0.236 0.000 2.208 44 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 44 I C 2.139 177.965 176.117 -0.485 0.000 1.097 44 I CA 2.034 63.011 61.300 -0.539 0.000 1.363 44 I CB -0.531 36.859 38.000 -1.017 0.000 1.051 44 I HN 0.484 nan 8.210 nan 0.000 0.413 45 H N -0.742 118.270 119.070 -0.097 0.000 2.548 45 H HA -0.004 4.552 4.556 -0.000 0.000 0.268 45 H C 1.740 177.068 175.328 0.000 0.000 0.975 45 H CA 1.336 57.369 56.048 -0.024 0.000 1.195 45 H CB 0.002 29.776 29.762 0.021 0.000 1.397 45 H HN 0.341 nan 8.280 nan 0.000 0.572 46 T N -2.784 111.792 114.554 0.037 0.000 3.186 46 T HA 0.080 4.430 4.350 -0.000 0.000 0.257 46 T C 0.381 175.090 174.700 0.015 0.000 1.029 46 T CA -0.242 61.880 62.100 0.036 0.000 0.916 46 T CB -0.495 68.399 68.868 0.043 0.000 1.041 46 T HN 0.219 nan 8.240 nan 0.000 0.562 47 N N 1.217 119.912 118.700 -0.008 0.000 2.678 47 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 47 N C 1.106 176.633 175.510 0.028 0.000 1.119 47 N CA 1.297 54.356 53.050 0.015 0.000 0.718 47 N CB -1.494 37.012 38.487 0.032 0.000 1.060 47 N HN 0.912 nan 8.380 nan 0.000 0.552 48 G N -1.722 107.087 108.800 0.014 0.000 2.201 48 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.212 48 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.212 48 G C 0.925 175.839 174.900 0.022 0.000 0.994 48 G CA 0.281 45.395 45.100 0.024 0.000 0.644 48 G HN 0.451 nan 8.290 nan 0.000 0.508 49 R N -0.344 120.170 120.500 0.023 0.000 2.148 49 R HA 0.238 4.578 4.340 -0.000 0.000 0.223 49 R C 0.484 176.800 176.300 0.026 0.000 1.088 49 R CA 1.352 57.468 56.100 0.026 0.000 0.985 49 R CB 0.209 30.526 30.300 0.029 0.000 0.880 49 R HN 0.346 nan 8.270 nan 0.000 0.451 50 V N 1.667 121.594 119.914 0.021 0.000 2.444 50 V HA 0.193 4.313 4.120 -0.000 0.000 0.294 50 V C -1.065 175.021 176.094 -0.014 0.000 1.022 50 V CA -1.054 61.253 62.300 0.010 0.000 0.850 50 V CB 1.538 33.370 31.823 0.016 0.000 0.992 50 V HN 0.142 nan 8.190 nan 0.000 0.426 51 N N 3.849 122.538 118.700 -0.018 0.000 2.576 51 N HA 0.572 5.311 4.740 -0.000 0.000 0.269 51 N C -1.702 173.782 175.510 -0.044 0.000 1.058 51 N CA -0.249 52.785 53.050 -0.027 0.000 0.860 51 N CB 1.828 40.314 38.487 -0.002 0.000 1.249 51 N HN 0.440 nan 8.380 nan 0.000 0.525 52 V N 2.564 122.420 119.914 -0.096 0.000 2.638 52 V HA 0.378 4.498 4.120 -0.000 0.000 0.306 52 V C -0.654 175.366 176.094 -0.122 0.000 1.052 52 V CA -0.750 61.476 62.300 -0.123 0.000 0.885 52 V CB 1.885 33.541 31.823 -0.279 0.000 0.999 52 V HN 0.620 nan 8.190 nan 0.000 0.424 53 E N 4.255 124.401 120.200 -0.089 0.000 2.029 53 E HA 0.241 4.591 4.350 -0.000 0.000 0.276 53 E C -0.475 176.045 176.600 -0.133 0.000 1.163 53 E CA -0.228 56.111 56.400 -0.102 0.000 0.909 53 E CB 1.241 30.899 29.700 -0.071 0.000 1.046 53 E HN 0.526 nan 8.360 nan 0.000 0.406 54 V N 3.107 122.915 119.914 -0.177 0.000 2.655 54 V HA -0.071 4.049 4.120 -0.000 0.000 0.300 54 V C 0.695 176.657 176.094 -0.220 0.000 1.044 54 V CA 0.059 62.247 62.300 -0.188 0.000 1.095 54 V CB 1.412 33.083 31.823 -0.255 0.000 0.952 54 V HN 0.562 nan 8.190 nan 0.000 0.485 55 S N 3.837 119.430 115.700 -0.179 0.000 2.455 55 S HA 0.341 4.811 4.470 -0.000 0.000 0.278 55 S C 1.254 175.691 174.600 -0.271 0.000 1.216 55 S CA -0.158 57.934 58.200 -0.180 0.000 1.055 55 S CB 0.885 64.024 63.200 -0.101 0.000 0.939 55 S HN 0.967 nan 8.310 nan 0.000 0.494 56 A N 4.440 127.015 122.820 -0.409 0.000 1.972 56 A HA -0.042 4.277 4.320 -0.000 0.000 0.219 56 A C 1.946 179.352 177.584 -0.296 0.000 1.169 56 A CA 1.730 53.388 52.037 -0.632 0.000 0.635 56 A CB -0.687 17.531 19.000 -1.304 0.000 0.810 56 A HN 0.878 nan 8.150 nan 0.000 0.446 57 E N 0.283 120.459 120.200 -0.040 0.000 2.051 57 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 57 E C 1.681 178.288 176.600 0.010 0.000 0.991 57 E CA 1.523 57.974 56.400 0.084 0.000 0.799 57 E CB -0.222 29.547 29.700 0.116 0.000 0.748 57 E HN 0.519 nan 8.360 nan 0.000 0.449 58 D N -0.538 119.865 120.400 0.005 0.000 2.087 58 D HA -0.180 4.460 4.640 -0.000 0.000 0.192 58 D C 1.935 178.247 176.300 0.019 0.000 0.993 58 D CA 1.120 55.163 54.000 0.072 0.000 0.828 58 D CB -0.385 40.471 40.800 0.094 0.000 0.968 58 D HN 0.232 nan 8.370 nan 0.000 0.448 59 L N 0.385 121.566 121.223 -0.070 0.000 1.997 59 L HA -0.163 4.177 4.340 -0.000 0.000 0.216 59 L C 2.394 179.168 176.870 -0.160 0.000 1.074 59 L CA 1.754 56.491 54.840 -0.172 0.000 0.763 59 L CB -1.208 40.688 42.059 -0.272 0.000 0.890 59 L HN 0.282 nan 8.230 nan 0.000 0.434 60 L N -1.006 120.109 121.223 -0.179 0.000 2.046 60 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 60 L C 2.455 179.357 176.870 0.053 0.000 1.077 60 L CA 2.646 57.440 54.840 -0.078 0.000 0.747 60 L CB -1.136 40.879 42.059 -0.073 0.000 0.896 60 L HN 0.623 nan 8.230 nan 0.000 0.432 61 T N -4.898 109.663 114.554 0.013 0.000 3.009 61 T HA -0.067 4.282 4.350 -0.000 0.000 0.258 61 T C 1.737 176.441 174.700 0.007 0.000 1.063 61 T CA 0.969 63.081 62.100 0.020 0.000 1.139 61 T CB -1.079 67.799 68.868 0.017 0.000 0.890 61 T HN 0.420 nan 8.240 nan 0.000 0.471 62 c N 0.364 118.955 118.600 -0.014 0.000 2.912 62 c HA 0.406 4.975 4.570 -0.000 0.000 0.274 62 c C 2.959 176.945 174.090 -0.172 0.000 1.248 62 c CA -0.811 55.528 56.329 0.017 0.000 1.694 62 c CB -1.451 41.178 42.510 0.198 0.000 2.024 62 c HN 0.780 nan 8.230 nan 0.000 0.605 63 c N 1.137 119.420 118.600 -0.529 0.000 2.413 63 c HA 0.310 4.879 4.570 -0.000 0.000 0.276 63 c C 2.001 175.928 174.090 -0.272 0.000 1.236 63 c CA 2.039 57.819 56.329 -0.915 0.000 1.735 63 c CB -1.474 40.635 42.510 -0.667 0.000 2.031 63 c HN 0.809 nan 8.230 nan 0.000 0.474 64 G N 0.514 109.238 108.800 -0.126 0.000 2.512 64 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 64 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 64 G C 0.337 175.208 174.900 -0.049 0.000 1.199 64 G CA 0.634 45.709 45.100 -0.043 0.000 0.941 64 G HN 1.036 nan 8.290 nan 0.000 0.569 65 I N -0.455 120.109 120.570 -0.009 0.000 2.315 65 I HA 0.003 4.173 4.170 -0.000 0.000 0.248 65 I C 2.732 178.851 176.117 0.003 0.000 1.117 65 I CA 2.559 63.855 61.300 -0.007 0.000 1.404 65 I CB -1.126 36.880 38.000 0.010 0.000 1.071 65 I HN 0.834 nan 8.210 nan 0.000 0.419 66 Q N 0.663 120.475 119.800 0.020 0.000 2.234 66 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 66 Q C 1.787 177.806 176.000 0.031 0.000 0.980 66 Q CA 2.180 58.008 55.803 0.041 0.000 0.869 66 Q CB -0.576 28.215 28.738 0.089 0.000 0.912 66 Q HN 0.621 nan 8.270 nan 0.000 0.436 67 c N -0.360 118.194 118.600 -0.078 0.000 2.590 67 c HA 0.485 5.054 4.570 -0.000 0.000 0.272 67 c C 1.412 175.178 174.090 -0.541 0.000 1.338 67 c CA 0.428 56.579 56.329 -0.297 0.000 1.746 67 c CB -0.331 41.922 42.510 -0.429 0.000 2.020 67 c HN 0.893 nan 8.230 nan 0.000 0.531 68 G N 0.276 108.887 108.800 -0.314 0.000 2.178 68 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.147 68 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.147 68 G C -1.352 173.395 174.900 -0.255 0.000 1.245 68 G CA 0.327 45.200 45.100 -0.380 0.000 1.275 68 G HN 0.148 nan 8.290 nan 0.000 0.491 69 D N 0.598 120.822 120.400 -0.293 0.000 2.879 69 D HA 0.556 5.196 4.640 -0.000 0.000 0.351 69 D C 1.157 177.439 176.300 -0.028 0.000 1.239 69 D CA 1.645 55.574 54.000 -0.118 0.000 0.771 69 D CB -0.012 40.739 40.800 -0.082 0.000 1.176 69 D HN 1.672 nan 8.370 nan 0.000 0.496 70 G N 0.488 109.325 108.800 0.062 0.000 2.634 70 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.318 70 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.318 70 G C 1.438 176.535 174.900 0.328 0.000 1.207 70 G CA 0.474 45.733 45.100 0.265 0.000 0.987 70 G HN 0.509 nan 8.290 nan 0.000 0.547 71 c N 1.683 120.393 118.600 0.183 0.000 2.576 71 c HA 0.214 4.784 4.570 -0.000 0.000 0.267 71 c C 2.364 176.524 174.090 0.116 0.000 1.364 71 c CA 0.777 57.200 56.329 0.156 0.000 1.723 71 c CB -1.387 41.174 42.510 0.085 0.000 1.778 71 c HN 0.564 nan 8.230 nan 0.000 0.572 72 N N 0.632 119.382 118.700 0.083 0.000 2.392 72 N HA 0.217 4.957 4.740 -0.000 0.000 0.177 72 N C 0.770 176.288 175.510 0.014 0.000 1.066 72 N CA 0.971 54.039 53.050 0.030 0.000 0.895 72 N CB 0.477 38.961 38.487 -0.005 0.000 0.988 72 N HN 0.606 nan 8.380 nan 0.000 0.457 73 G N -1.624 107.194 108.800 0.030 0.000 2.333 73 G HA2 0.414 4.373 3.960 -0.000 0.000 0.330 73 G HA3 0.414 4.373 3.960 -0.000 0.000 0.330 73 G C -0.875 173.709 174.900 -0.527 0.000 1.465 73 G CA -0.385 44.656 45.100 -0.099 0.000 0.996 73 G HN 0.407 nan 8.290 nan 0.000 0.655 74 G N -1.469 106.773 108.800 -0.930 0.000 2.489 74 G HA2 0.675 4.635 3.960 -0.000 0.000 0.305 74 G HA3 0.675 4.635 3.960 -0.000 0.000 0.305 74 G C -2.258 171.827 174.900 -1.358 0.000 1.311 74 G CA -0.605 43.456 45.100 -1.731 0.000 0.813 74 G HN 1.070 nan 8.290 nan 0.000 0.480 75 Y N 0.224 120.149 120.300 -0.624 0.000 2.326 75 Y HA 0.466 5.016 4.550 -0.000 0.000 0.331 75 Y C -1.693 174.197 175.900 -0.015 0.000 0.962 75 Y CA -2.307 55.668 58.100 -0.208 0.000 1.167 75 Y CB 2.237 40.592 38.460 -0.175 0.000 1.148 75 Y HN 0.247 nan 8.280 nan 0.000 0.463 76 P HA -0.235 nan 4.420 nan 0.000 0.215 76 P C 1.746 179.272 177.300 0.377 0.000 1.157 76 P CA 2.596 65.899 63.100 0.339 0.000 0.874 76 P CB 0.244 32.099 31.700 0.258 0.000 0.790 77 S N -1.056 114.798 115.700 0.257 0.000 2.400 77 S HA -0.118 4.352 4.470 -0.000 0.000 0.232 77 S C 2.266 177.020 174.600 0.256 0.000 1.025 77 S CA 1.523 59.859 58.200 0.226 0.000 0.993 77 S CB -1.876 61.388 63.200 0.106 0.000 0.808 77 S HN 0.221 nan 8.310 nan 0.000 0.478 78 G N 0.992 109.924 108.800 0.219 0.000 2.443 78 G HA2 0.188 4.148 3.960 -0.000 0.000 0.219 78 G HA3 0.188 4.148 3.960 -0.000 0.000 0.219 78 G C 1.615 176.664 174.900 0.247 0.000 1.131 78 G CA 0.619 45.834 45.100 0.191 0.000 0.775 78 G HN 0.777 nan 8.290 nan 0.000 0.547 79 A N 0.322 123.313 122.820 0.285 0.000 1.898 79 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 79 A C 2.128 179.830 177.584 0.196 0.000 1.181 79 A CA 1.367 53.555 52.037 0.250 0.000 0.620 79 A CB -0.601 18.537 19.000 0.231 0.000 0.819 79 A HN 0.467 nan 8.150 nan 0.000 0.442 80 W N 0.339 121.743 121.300 0.172 0.000 2.436 80 W HA -0.018 4.641 4.660 -0.000 0.000 0.284 80 W C 2.070 178.758 176.519 0.281 0.000 1.225 80 W CA 0.905 58.367 57.345 0.196 0.000 1.271 80 W CB -0.353 29.152 29.460 0.075 0.000 1.114 80 W HN 0.302 nan 8.180 nan 0.000 0.559 81 N N -0.021 118.921 118.700 0.403 0.000 2.080 81 N HA -0.201 4.539 4.740 -0.000 0.000 0.189 81 N C 1.576 177.266 175.510 0.301 0.000 1.036 81 N CA 1.431 54.656 53.050 0.293 0.000 0.846 81 N CB -1.281 37.340 38.487 0.223 0.000 1.015 81 N HN 0.085 nan 8.380 nan 0.000 0.423 82 F N 0.259 120.318 119.950 0.181 0.000 2.115 82 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 82 F C 2.231 178.151 175.800 0.200 0.000 1.092 82 F CA 1.536 59.632 58.000 0.160 0.000 1.245 82 F CB -0.414 38.670 39.000 0.141 0.000 0.995 82 F HN 0.176 nan 8.300 nan 0.000 0.481 83 W N 1.535 122.886 121.300 0.085 0.000 2.363 83 W HA -0.184 4.476 4.660 -0.000 0.000 0.296 83 W C 2.722 179.234 176.519 -0.012 0.000 1.212 83 W CA 2.948 60.262 57.345 -0.052 0.000 1.260 83 W CB -0.974 28.434 29.460 -0.086 0.000 1.131 83 W HN 0.171 nan 8.180 nan 0.000 0.530 84 T N -1.550 113.046 114.554 0.071 0.000 2.995 84 T HA -0.032 4.318 4.350 -0.000 0.000 0.269 84 T C 1.820 176.501 174.700 -0.032 0.000 1.091 84 T CA 0.965 63.014 62.100 -0.086 0.000 1.128 84 T CB -0.170 68.687 68.868 -0.018 0.000 0.891 84 T HN 0.083 nan 8.240 nan 0.000 0.492 85 R N 1.012 121.499 120.500 -0.023 0.000 2.074 85 R HA 0.304 4.644 4.340 -0.000 0.000 0.218 85 R C 2.005 178.287 176.300 -0.030 0.000 1.137 85 R CA 0.647 56.719 56.100 -0.046 0.000 0.998 85 R CB -0.086 30.180 30.300 -0.055 0.000 0.895 85 R HN 0.323 nan 8.270 nan 0.000 0.442 86 K N 0.182 120.433 120.400 -0.247 0.000 2.402 86 K HA 0.172 4.492 4.320 -0.000 0.000 0.204 86 K C 0.459 176.798 176.600 -0.435 0.000 1.056 86 K CA 0.484 56.578 56.287 -0.322 0.000 1.069 86 K CB 1.371 33.410 32.500 -0.768 0.000 0.888 86 K HN 0.315 nan 8.250 nan 0.000 0.546 87 G N 1.940 110.443 108.800 -0.495 0.000 2.791 87 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.256 87 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.256 87 G C -0.608 174.129 174.900 -0.272 0.000 1.380 87 G CA -0.501 44.203 45.100 -0.659 0.000 0.904 87 G HN 0.185 nan 8.290 nan 0.000 0.563 88 L N -0.533 120.619 121.223 -0.118 0.000 2.470 88 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 88 L C 0.756 177.581 176.870 -0.075 0.000 0.964 88 L CA -1.251 53.577 54.840 -0.020 0.000 0.839 88 L CB 2.007 44.104 42.059 0.063 0.000 1.276 88 L HN 0.963 nan 8.230 nan 0.000 0.403 89 V N -0.017 119.801 119.914 -0.160 0.000 3.133 89 V HA 0.565 4.685 4.120 -0.000 0.000 0.305 89 V C 0.687 176.754 176.094 -0.046 0.000 1.084 89 V CA -0.394 61.809 62.300 -0.161 0.000 1.089 89 V CB 1.476 33.113 31.823 -0.310 0.000 1.073 89 V HN 0.897 nan 8.190 nan 0.000 0.477 90 S N 1.318 117.012 115.700 -0.010 0.000 2.600 90 S HA 0.726 5.195 4.470 -0.000 0.000 0.265 90 S C 0.246 174.770 174.600 -0.127 0.000 1.325 90 S CA 0.058 58.231 58.200 -0.045 0.000 1.002 90 S CB 0.864 64.064 63.200 -0.000 0.000 0.921 90 S HN 2.407 nan 8.310 nan 0.000 0.554 91 G N 0.177 108.911 108.800 -0.110 0.000 2.193 91 G HA2 0.532 4.492 3.960 -0.000 0.000 0.305 91 G HA3 0.532 4.492 3.960 -0.000 0.000 0.305 91 G C -0.124 174.734 174.900 -0.070 0.000 1.427 91 G CA -0.347 44.694 45.100 -0.098 0.000 1.137 91 G HN 0.987 nan 8.290 nan 0.000 0.576 92 G N -0.041 108.732 108.800 -0.045 0.000 2.489 92 G HA2 0.721 4.681 3.960 -0.000 0.000 0.271 92 G HA3 0.721 4.681 3.960 -0.000 0.000 0.271 92 G C 0.964 175.875 174.900 0.019 0.000 1.427 92 G CA 0.270 45.360 45.100 -0.017 0.000 1.057 92 G HN 1.725 nan 8.290 nan 0.000 0.532 93 V N -2.350 117.592 119.914 0.047 0.000 3.697 93 V HA 0.384 4.504 4.120 -0.000 0.000 0.285 93 V C 0.434 176.616 176.094 0.147 0.000 1.041 93 V CA -1.068 61.305 62.300 0.122 0.000 1.045 93 V CB 0.329 32.225 31.823 0.121 0.000 1.227 93 V HN 0.560 nan 8.190 nan 0.000 0.448 94 Y N 2.147 122.502 120.300 0.091 0.000 2.569 94 Y HA 0.181 4.731 4.550 -0.000 0.000 0.332 94 Y C 1.206 177.092 175.900 -0.023 0.000 1.120 94 Y CA 0.826 58.958 58.100 0.053 0.000 1.416 94 Y CB -0.691 37.829 38.460 0.099 0.000 1.210 94 Y HN 1.109 nan 8.280 nan 0.000 0.528 95 N N 1.637 119.964 118.700 -0.622 0.000 2.753 95 N HA -0.313 4.427 4.740 -0.000 0.000 0.251 95 N C 0.752 176.048 175.510 -0.357 0.000 1.097 95 N CA 1.225 53.916 53.050 -0.598 0.000 0.786 95 N CB -1.226 36.965 38.487 -0.494 0.000 1.137 95 N HN 0.635 nan 8.380 nan 0.000 0.566 96 S N -1.317 114.235 115.700 -0.247 0.000 2.428 96 S HA -0.137 4.333 4.470 -0.000 0.000 0.230 96 S C 0.725 175.296 174.600 -0.049 0.000 1.014 96 S CA 1.064 59.212 58.200 -0.088 0.000 0.957 96 S CB -0.414 62.770 63.200 -0.026 0.000 0.784 96 S HN 0.547 nan 8.310 nan 0.000 0.499 97 H N 0.660 119.722 119.070 -0.013 0.000 2.731 97 H HA -0.108 4.448 4.556 -0.000 0.000 0.305 97 H C -0.415 174.938 175.328 0.043 0.000 1.132 97 H CA 1.041 57.095 56.048 0.010 0.000 1.148 97 H CB -1.871 27.898 29.762 0.011 0.000 1.379 97 H HN 0.411 nan 8.280 nan 0.000 0.398 98 I N 0.800 121.406 120.570 0.060 0.000 2.412 98 I HA 0.404 4.573 4.170 -0.000 0.000 0.296 98 I C 1.462 177.588 176.117 0.015 0.000 0.987 98 I CA 1.388 62.735 61.300 0.078 0.000 1.180 98 I CB 1.513 39.546 38.000 0.055 0.000 1.340 98 I HN 0.551 nan 8.210 nan 0.000 0.455 99 G N 5.290 114.116 108.800 0.044 0.000 2.750 99 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.228 99 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.228 99 G C 0.859 175.277 174.900 -0.804 0.000 1.367 99 G CA -0.145 44.788 45.100 -0.278 0.000 0.871 99 G HN 0.787 nan 8.290 nan 0.000 0.560 100 c N -0.948 117.062 118.600 -0.983 0.000 2.453 100 c HA 0.351 4.920 4.570 -0.000 0.000 0.277 100 c C 1.557 175.493 174.090 -0.256 0.000 1.262 100 c CA 1.560 57.447 56.329 -0.737 0.000 1.718 100 c CB -1.348 40.899 42.510 -0.438 0.000 2.031 100 c HN 0.602 nan 8.230 nan 0.000 0.480 101 L N 1.050 122.180 121.223 -0.154 0.000 2.475 101 L HA 0.351 4.690 4.340 -0.000 0.000 0.253 101 L C -2.469 174.383 176.870 -0.030 0.000 1.483 101 L CA -1.517 53.297 54.840 -0.043 0.000 0.869 101 L CB 1.174 43.251 42.059 0.029 0.000 1.086 101 L HN 0.050 nan 8.230 nan 0.000 0.514 102 P HA -0.129 nan 4.420 nan 0.000 0.266 102 P C -0.664 176.694 177.300 0.097 0.000 1.193 102 P CA 0.173 63.272 63.100 -0.001 0.000 0.770 102 P CB 0.345 31.998 31.700 -0.078 0.000 0.836 103 Y N 1.968 122.276 120.300 0.013 0.000 2.480 103 Y HA 0.095 4.644 4.550 -0.000 0.000 0.338 103 Y C 1.675 177.683 175.900 0.180 0.000 1.220 103 Y CA 1.048 59.193 58.100 0.075 0.000 1.430 103 Y CB 0.420 38.957 38.460 0.128 0.000 1.311 103 Y HN 0.440 nan 8.280 nan 0.000 0.575 104 T N 1.895 116.309 114.554 -0.233 0.000 3.010 104 T HA 0.338 4.688 4.350 -0.000 0.000 0.257 104 T C 0.147 174.711 174.700 -0.226 0.000 1.020 104 T CA -0.034 62.027 62.100 -0.065 0.000 0.938 104 T CB -0.358 68.454 68.868 -0.093 0.000 1.049 104 T HN 0.381 nan 8.240 nan 0.000 0.522 105 I N 4.219 124.334 120.570 -0.758 0.000 2.321 105 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 105 I C -2.344 173.446 176.117 -0.546 0.000 0.998 105 I CA -2.821 58.117 61.300 -0.604 0.000 1.227 105 I CB 1.818 39.456 38.000 -0.602 0.000 1.368 105 I HN 0.003 nan 8.210 nan 0.000 0.466 106 P HA 0.235 nan 4.420 nan 0.000 0.278 106 P C -2.603 174.456 177.300 -0.403 0.000 1.238 106 P CA -1.770 60.697 63.100 -1.055 0.000 0.794 106 P CB 0.051 31.237 31.700 -0.857 0.000 0.955 107 P HA 0.015 nan 4.420 nan 0.000 0.265 107 P C -0.187 177.056 177.300 -0.094 0.000 1.193 107 P CA 0.242 63.305 63.100 -0.061 0.000 0.765 107 P CB 0.219 31.934 31.700 0.025 0.000 0.823 108 c N 0.785 119.319 118.600 -0.110 0.000 3.285 108 c HA 0.541 5.110 4.570 -0.000 0.000 0.320 108 c C -0.459 173.456 174.090 -0.292 0.000 1.411 108 c CA -0.951 55.243 56.329 -0.224 0.000 1.429 108 c CB 1.602 43.923 42.510 -0.315 0.000 1.812 108 c HN 0.427 nan 8.230 nan 0.000 0.454 109 E N 1.216 121.237 120.200 -0.299 0.000 2.152 109 E HA 0.242 4.591 4.350 -0.000 0.000 0.285 109 E C -0.475 175.863 176.600 -0.436 0.000 1.043 109 E CA 0.137 56.401 56.400 -0.227 0.000 0.839 109 E CB 0.267 29.887 29.700 -0.132 0.000 1.069 109 E HN 0.654 nan 8.360 nan 0.000 0.399 110 H N 3.887 122.814 119.070 -0.237 0.000 2.872 110 H HA 0.089 4.645 4.556 -0.000 0.000 0.273 110 H C 0.062 175.216 175.328 -0.291 0.000 1.205 110 H CA -0.288 55.438 56.048 -0.537 0.000 1.342 110 H CB 0.078 29.403 29.762 -0.728 0.000 1.469 110 H HN 0.554 nan 8.280 nan 0.000 0.487 111 H N -0.071 118.946 119.070 -0.088 0.000 2.820 111 H HA -0.159 4.397 4.556 -0.000 0.000 0.295 111 H C 0.108 175.505 175.328 0.115 0.000 1.187 111 H CA 0.932 56.994 56.048 0.024 0.000 1.144 111 H CB -2.001 27.808 29.762 0.078 0.000 1.354 111 H HN 0.436 nan 8.280 nan 0.000 0.395 112 V N -3.140 116.831 119.914 0.096 0.000 3.202 112 V HA 0.570 4.690 4.120 -0.000 0.000 0.306 112 V C 0.041 176.146 176.094 0.018 0.000 1.283 112 V CA -1.367 60.982 62.300 0.081 0.000 1.065 112 V CB 2.582 34.478 31.823 0.122 0.000 1.079 112 V HN 0.164 nan 8.190 nan 0.000 0.448 113 N N -0.204 118.505 118.700 0.015 0.000 2.361 113 N HA 0.861 5.601 4.740 -0.000 0.000 0.302 113 N C -0.052 175.461 175.510 0.005 0.000 1.074 113 N CA 0.115 53.164 53.050 -0.001 0.000 0.850 113 N CB 2.090 40.576 38.487 -0.003 0.000 1.228 113 N HN 1.305 nan 8.380 nan 0.000 0.491 114 G N -0.668 108.130 108.800 -0.003 0.000 2.494 114 G HA2 0.483 4.442 3.960 -0.000 0.000 0.308 114 G HA3 0.483 4.442 3.960 -0.000 0.000 0.308 114 G C -0.179 174.719 174.900 -0.003 0.000 1.263 114 G CA -0.084 45.019 45.100 0.006 0.000 0.840 114 G HN 0.527 nan 8.290 nan 0.000 0.479 115 A N -0.629 122.193 122.820 0.004 0.000 1.970 115 A HA 0.302 4.622 4.320 -0.000 0.000 0.216 115 A C 1.488 179.068 177.584 -0.007 0.000 1.170 115 A CA 0.793 52.831 52.037 0.002 0.000 0.645 115 A CB -0.266 18.742 19.000 0.013 0.000 0.816 115 A HN 0.556 nan 8.150 nan 0.000 0.447 116 R N 0.421 120.914 120.500 -0.011 0.000 2.637 116 R HA 0.341 4.681 4.340 -0.000 0.000 0.269 116 R C -2.509 173.758 176.300 -0.055 0.000 1.089 116 R CA -1.862 54.222 56.100 -0.027 0.000 1.177 116 R CB -0.316 29.967 30.300 -0.027 0.000 1.091 116 R HN 0.181 nan 8.270 nan 0.000 0.540 117 P HA 0.064 nan 4.420 nan 0.000 0.272 117 P C -2.451 174.767 177.300 -0.137 0.000 1.223 117 P CA -1.386 61.660 63.100 -0.090 0.000 0.784 117 P CB -0.133 31.515 31.700 -0.086 0.000 0.923 118 P HA -0.014 nan 4.420 nan 0.000 0.265 118 P C -0.127 177.021 177.300 -0.253 0.000 1.193 118 P CA 0.084 63.063 63.100 -0.202 0.000 0.765 118 P CB 0.288 31.892 31.700 -0.160 0.000 0.823 119 c N 3.053 121.424 118.600 -0.381 0.000 2.679 119 c HA 0.344 4.914 4.570 -0.000 0.000 0.417 119 c C 1.579 175.495 174.090 -0.290 0.000 1.302 119 c CA 0.222 56.311 56.329 -0.401 0.000 1.973 119 c CB -0.547 41.579 42.510 -0.640 0.000 2.715 119 c HN 0.690 nan 8.230 nan 0.000 0.628 120 T N -0.014 114.410 114.554 -0.217 0.000 2.807 120 T HA 0.649 4.999 4.350 -0.000 0.000 0.277 120 T C 1.140 175.762 174.700 -0.130 0.000 1.006 120 T CA 0.015 62.020 62.100 -0.157 0.000 1.006 120 T CB 0.937 69.734 68.868 -0.119 0.000 1.274 120 T HN 0.829 nan 8.240 nan 0.000 0.569 121 G N 0.542 109.286 108.800 -0.093 0.000 3.206 121 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.215 121 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.215 121 G C -0.238 174.626 174.900 -0.059 0.000 1.165 121 G CA 1.146 46.205 45.100 -0.068 0.000 0.754 121 G HN 0.933 nan 8.290 nan 0.000 0.999 122 E N -0.961 119.213 120.200 -0.043 0.000 2.712 122 E HA 0.412 4.762 4.350 -0.000 0.000 0.372 122 E C 0.083 176.670 176.600 -0.022 0.000 1.058 122 E CA -0.259 56.128 56.400 -0.022 0.000 0.747 122 E CB 0.638 30.338 29.700 -0.000 0.000 1.596 122 E HN 0.619 nan 8.360 nan 0.000 0.380 123 G N 2.178 110.957 108.800 -0.036 0.000 2.464 123 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.231 123 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.231 123 G C 0.188 175.075 174.900 -0.023 0.000 1.267 123 G CA -0.246 44.831 45.100 -0.039 0.000 0.863 123 G HN 0.362 nan 8.290 nan 0.000 0.559 124 D N 0.446 120.833 120.400 -0.022 0.000 2.474 124 D HA 0.045 4.685 4.640 -0.000 0.000 0.232 124 D C 0.981 177.275 176.300 -0.009 0.000 1.177 124 D CA 0.777 54.770 54.000 -0.012 0.000 0.876 124 D CB 0.330 41.121 40.800 -0.015 0.000 1.208 124 D HN 0.265 nan 8.370 nan 0.000 0.464 125 T N 3.040 117.599 114.554 0.007 0.000 2.870 125 T HA 0.229 4.579 4.350 -0.000 0.000 0.300 125 T C -1.871 172.827 174.700 -0.004 0.000 0.989 125 T CA -1.138 60.971 62.100 0.016 0.000 1.139 125 T CB 0.436 69.329 68.868 0.041 0.000 0.920 125 T HN 0.216 nan 8.240 nan 0.000 0.537 126 P HA 0.070 nan 4.420 nan 0.000 0.267 126 P C 0.069 177.362 177.300 -0.011 0.000 1.201 126 P CA -0.337 62.748 63.100 -0.025 0.000 0.775 126 P CB 0.589 32.261 31.700 -0.047 0.000 0.854 127 K N 1.477 121.869 120.400 -0.014 0.000 2.355 127 K HA 0.078 4.397 4.320 -0.000 0.000 0.270 127 K C -0.333 176.259 176.600 -0.013 0.000 1.003 127 K CA -0.459 55.821 56.287 -0.011 0.000 0.957 127 K CB 0.322 32.813 32.500 -0.015 0.000 0.939 127 K HN 0.549 nan 8.250 nan 0.000 0.482 128 c N 5.765 124.360 118.600 -0.009 0.000 2.595 128 c HA 0.192 4.762 4.570 -0.000 0.000 0.374 128 c C -0.421 173.639 174.090 -0.051 0.000 1.250 128 c CA -0.664 55.658 56.329 -0.012 0.000 1.595 128 c CB -1.888 40.628 42.510 0.010 0.000 2.257 128 c HN 0.622 nan 8.230 nan 0.000 0.568 129 N N 4.540 123.198 118.700 -0.071 0.000 2.422 129 N HA 0.198 4.938 4.740 -0.000 0.000 0.266 129 N C -0.158 175.175 175.510 -0.295 0.000 1.007 129 N CA -0.072 52.901 53.050 -0.130 0.000 0.941 129 N CB 1.239 39.673 38.487 -0.088 0.000 1.115 129 N HN 0.661 nan 8.380 nan 0.000 0.492 130 K N 2.497 122.637 120.400 -0.433 0.000 3.165 130 K HA 0.221 4.541 4.320 -0.000 0.000 0.259 130 K C -0.258 175.874 176.600 -0.780 0.000 1.282 130 K CA -0.036 55.610 56.287 -1.069 0.000 1.259 130 K CB 0.019 32.057 32.500 -0.769 0.000 1.546 130 K HN 0.413 nan 8.250 nan 0.000 0.384 131 M N 0.536 119.901 119.600 -0.392 0.000 2.324 131 M HA 0.211 4.691 4.480 -0.000 0.000 0.288 131 M C -0.943 175.383 176.300 0.044 0.000 1.097 131 M CA -0.331 54.915 55.300 -0.090 0.000 0.928 131 M CB 1.325 33.890 32.600 -0.058 0.000 1.648 131 M HN 0.157 nan 8.290 nan 0.000 0.460 132 c N 2.251 120.936 118.600 0.142 0.000 2.649 132 c HA 0.333 4.903 4.570 -0.000 0.000 0.377 132 c C 0.243 174.390 174.090 0.095 0.000 1.321 132 c CA -0.472 55.929 56.329 0.120 0.000 2.368 132 c CB 0.090 42.700 42.510 0.167 0.000 2.597 132 c HN 0.868 nan 8.230 nan 0.000 0.678 133 E N 1.399 121.643 120.200 0.074 0.000 2.390 133 E HA 0.426 4.776 4.350 -0.000 0.000 0.261 133 E C -0.164 176.514 176.600 0.130 0.000 1.076 133 E CA -0.433 56.022 56.400 0.092 0.000 0.905 133 E CB 0.501 30.255 29.700 0.091 0.000 0.984 133 E HN 0.739 nan 8.360 nan 0.000 0.427 134 A N 2.151 125.031 122.820 0.100 0.000 2.561 134 A HA 0.354 4.674 4.320 -0.000 0.000 0.251 134 A C 1.240 178.884 177.584 0.101 0.000 1.062 134 A CA 0.630 52.719 52.037 0.086 0.000 0.761 134 A CB -0.937 18.095 19.000 0.053 0.000 0.986 134 A HN 1.101 nan 8.150 nan 0.000 0.510 135 G N 0.996 109.853 108.800 0.096 0.000 2.481 135 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.200 135 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.200 135 G C 0.161 175.125 174.900 0.107 0.000 1.012 135 G CA 0.147 45.298 45.100 0.085 0.000 0.676 135 G HN 1.221 nan 8.290 nan 0.000 0.488 136 Y N 3.083 123.408 120.300 0.043 0.000 2.359 136 Y HA 0.481 5.031 4.550 -0.000 0.000 0.330 136 Y C 1.833 177.756 175.900 0.039 0.000 1.143 136 Y CA 0.831 58.959 58.100 0.046 0.000 1.318 136 Y CB 1.308 39.803 38.460 0.058 0.000 1.234 136 Y HN 0.140 nan 8.280 nan 0.000 0.522 137 S N 1.494 116.650 115.700 -0.905 0.000 2.374 137 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 137 S C 0.763 175.176 174.600 -0.311 0.000 1.037 137 S CA 1.637 59.511 58.200 -0.542 0.000 1.024 137 S CB -0.563 62.286 63.200 -0.585 0.000 0.861 137 S HN 0.846 nan 8.310 nan 0.000 0.456 138 T N -0.016 114.365 114.554 -0.289 0.000 2.907 138 T HA 0.604 4.954 4.350 -0.000 0.000 0.290 138 T C -0.148 174.665 174.700 0.188 0.000 1.066 138 T CA -0.500 61.605 62.100 0.008 0.000 1.012 138 T CB 1.798 70.692 68.868 0.043 0.000 1.184 138 T HN 0.219 nan 8.240 nan 0.000 0.522 139 S N 0.562 116.346 115.700 0.138 0.000 2.614 139 S HA 0.223 4.692 4.470 -0.000 0.000 0.265 139 S C 0.933 175.651 174.600 0.197 0.000 1.303 139 S CA -0.565 57.735 58.200 0.166 0.000 1.000 139 S CB 0.148 63.420 63.200 0.120 0.000 0.935 139 S HN 0.831 nan 8.310 nan 0.000 0.551 140 Y N 1.661 122.004 120.300 0.071 0.000 2.165 140 Y HA -0.113 4.437 4.550 -0.000 0.000 0.286 140 Y C 2.138 178.049 175.900 0.019 0.000 1.155 140 Y CA 1.925 60.049 58.100 0.039 0.000 1.164 140 Y CB -0.149 38.327 38.460 0.028 0.000 0.978 140 Y HN 0.565 nan 8.280 nan 0.000 0.513 141 K N 0.285 120.750 120.400 0.109 0.000 2.155 141 K HA -0.115 4.204 4.320 -0.000 0.000 0.203 141 K C 1.901 178.470 176.600 -0.050 0.000 1.052 141 K CA 1.165 57.457 56.287 0.009 0.000 0.948 141 K CB -0.156 32.409 32.500 0.108 0.000 0.728 141 K HN 0.468 nan 8.250 nan 0.000 0.448 142 E N 0.759 120.954 120.200 -0.009 0.000 2.107 142 E HA -0.149 4.200 4.350 -0.000 0.000 0.191 142 E C 1.188 177.741 176.600 -0.078 0.000 0.982 142 E CA 0.864 57.255 56.400 -0.014 0.000 0.809 142 E CB -0.084 29.631 29.700 0.026 0.000 0.756 142 E HN 0.218 nan 8.360 nan 0.000 0.459 143 D N 0.594 120.938 120.400 -0.093 0.000 2.378 143 D HA -0.050 4.590 4.640 -0.000 0.000 0.227 143 D C -0.039 176.036 176.300 -0.375 0.000 1.012 143 D CA 0.333 54.250 54.000 -0.138 0.000 0.905 143 D CB 0.173 40.959 40.800 -0.024 0.000 0.895 143 D HN -0.194 nan 8.370 nan 0.000 0.532 144 K N 0.887 121.039 120.400 -0.414 0.000 2.350 144 K HA 0.096 4.416 4.320 -0.000 0.000 0.279 144 K C -0.167 176.020 176.600 -0.689 0.000 1.027 144 K CA -0.020 55.938 56.287 -0.548 0.000 0.969 144 K CB 0.554 32.686 32.500 -0.614 0.000 0.954 144 K HN 0.293 nan 8.250 nan 0.000 0.474 145 H N 2.686 121.583 119.070 -0.288 0.000 2.459 145 H HA 0.247 4.803 4.556 -0.000 0.000 0.332 145 H C -0.531 174.608 175.328 -0.316 0.000 1.094 145 H CA -0.371 55.592 56.048 -0.142 0.000 1.224 145 H CB 0.796 30.582 29.762 0.040 0.000 1.449 145 H HN 0.411 nan 8.280 nan 0.000 0.484 146 Y N 0.046 120.254 120.300 -0.153 0.000 2.487 146 Y HA 0.434 4.984 4.550 -0.000 0.000 0.337 146 Y C 1.062 176.328 175.900 -1.057 0.000 1.076 146 Y CA -0.686 57.101 58.100 -0.521 0.000 1.115 146 Y CB 1.705 39.958 38.460 -0.345 0.000 1.235 146 Y HN 0.697 nan 8.280 nan 0.000 0.468 147 G N -0.058 107.784 108.800 -1.595 0.000 2.437 147 G HA2 0.222 4.182 3.960 -0.000 0.000 0.319 147 G HA3 0.222 4.182 3.960 -0.000 0.000 0.319 147 G C -0.638 173.956 174.900 -0.510 0.000 1.158 147 G CA -0.221 43.863 45.100 -1.693 0.000 0.899 147 G HN 0.763 nan 8.290 nan 0.000 0.502 148 Y N 0.567 120.640 120.300 -0.379 0.000 2.396 148 Y HA 0.272 4.822 4.550 -0.000 0.000 0.292 148 Y C 1.247 177.114 175.900 -0.055 0.000 1.128 148 Y CA 1.115 59.116 58.100 -0.165 0.000 1.194 148 Y CB 0.487 38.881 38.460 -0.110 0.000 1.124 148 Y HN 0.624 nan 8.280 nan 0.000 0.543 149 T N -0.275 114.136 114.554 -0.238 0.000 2.903 149 T HA 0.657 5.006 4.350 -0.000 0.000 0.299 149 T C -0.683 174.064 174.700 0.079 0.000 1.093 149 T CA -0.300 61.705 62.100 -0.158 0.000 1.002 149 T CB 1.735 70.549 68.868 -0.089 0.000 1.127 149 T HN 0.376 nan 8.240 nan 0.000 0.488 150 S N 1.191 116.937 115.700 0.077 0.000 2.542 150 S HA 0.890 5.360 4.470 -0.000 0.000 0.293 150 S C -1.375 173.199 174.600 -0.043 0.000 1.089 150 S CA -0.938 57.255 58.200 -0.013 0.000 0.961 150 S CB 1.206 64.520 63.200 0.191 0.000 1.062 150 S HN 1.296 nan 8.310 nan 0.000 0.483 151 Y N -1.819 118.448 120.300 -0.055 0.000 2.592 151 Y HA 0.761 5.310 4.550 -0.000 0.000 0.334 151 Y C -0.708 175.112 175.900 -0.134 0.000 1.136 151 Y CA -1.210 56.843 58.100 -0.077 0.000 1.042 151 Y CB 0.577 38.996 38.460 -0.068 0.000 1.325 151 Y HN 0.595 nan 8.280 nan 0.000 0.457 152 S N 1.219 116.966 115.700 0.078 0.000 2.586 152 S HA 0.646 5.116 4.470 -0.000 0.000 0.274 152 S C -0.563 174.092 174.600 0.092 0.000 1.281 152 S CA -0.761 57.450 58.200 0.019 0.000 1.035 152 S CB 1.392 64.593 63.200 0.001 0.000 0.962 152 S HN 0.514 nan 8.310 nan 0.000 0.512 153 V N 2.666 122.603 119.914 0.039 0.000 2.483 153 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 153 V C 0.435 176.529 176.094 -0.000 0.000 1.035 153 V CA -0.660 61.661 62.300 0.034 0.000 0.896 153 V CB 1.725 33.559 31.823 0.019 0.000 0.986 153 V HN 0.910 nan 8.190 nan 0.000 0.447 154 S N 2.031 117.730 115.700 -0.002 0.000 2.589 154 S HA 0.050 4.520 4.470 -0.000 0.000 0.265 154 S C 0.382 174.981 174.600 -0.001 0.000 1.342 154 S CA -0.261 57.938 58.200 -0.003 0.000 1.005 154 S CB 0.350 63.547 63.200 -0.005 0.000 0.909 154 S HN 0.891 nan 8.310 nan 0.000 0.555 155 D N 1.845 122.249 120.400 0.007 0.000 2.540 155 D HA 0.111 4.750 4.640 -0.000 0.000 0.237 155 D C -0.619 175.695 176.300 0.025 0.000 1.181 155 D CA 0.335 54.347 54.000 0.020 0.000 1.119 155 D CB -0.513 40.303 40.800 0.026 0.000 1.119 155 D HN 0.321 nan 8.370 nan 0.000 0.498 156 S N 2.232 117.947 115.700 0.025 0.000 2.677 156 S HA 0.141 4.611 4.470 -0.000 0.000 0.283 156 S C 0.819 175.444 174.600 0.042 0.000 1.159 156 S CA -0.788 57.425 58.200 0.022 0.000 1.001 156 S CB 1.502 64.702 63.200 0.000 0.000 1.032 156 S HN 0.395 nan 8.310 nan 0.000 0.487 157 E N 3.852 124.086 120.200 0.057 0.000 2.110 157 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 157 E C 1.037 177.636 176.600 -0.002 0.000 0.988 157 E CA 1.416 57.876 56.400 0.101 0.000 0.804 157 E CB 0.017 29.730 29.700 0.022 0.000 0.745 157 E HN 0.709 nan 8.360 nan 0.000 0.458 158 K N 0.554 120.916 120.400 -0.064 0.000 2.155 158 K HA -0.086 4.233 4.320 -0.000 0.000 0.203 158 K C 2.036 178.586 176.600 -0.084 0.000 1.052 158 K CA 1.248 57.466 56.287 -0.116 0.000 0.948 158 K CB -0.010 32.431 32.500 -0.099 0.000 0.728 158 K HN 0.147 nan 8.250 nan 0.000 0.448 159 E N 0.495 120.673 120.200 -0.037 0.000 2.158 159 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 159 E C 1.719 178.316 176.600 -0.006 0.000 0.982 159 E CA 0.533 56.919 56.400 -0.023 0.000 0.823 159 E CB 0.165 29.855 29.700 -0.017 0.000 0.766 159 E HN 0.250 nan 8.360 nan 0.000 0.468 160 I N 0.245 120.819 120.570 0.006 0.000 2.333 160 I HA -0.233 3.937 4.170 -0.000 0.000 0.246 160 I C 2.379 178.520 176.117 0.039 0.000 1.106 160 I CA 0.738 62.039 61.300 0.001 0.000 1.411 160 I CB -0.163 37.801 38.000 -0.060 0.000 1.082 160 I HN 0.153 nan 8.210 nan 0.000 0.420 161 M N 0.639 120.228 119.600 -0.018 0.000 2.149 161 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 161 M C 2.481 178.733 176.300 -0.080 0.000 1.064 161 M CA 2.135 57.232 55.300 -0.338 0.000 1.102 161 M CB -0.474 31.574 32.600 -0.921 0.000 1.369 161 M HN 0.325 nan 8.290 nan 0.000 0.408 162 A N -0.368 122.434 122.820 -0.030 0.000 1.968 162 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 162 A C 1.926 179.609 177.584 0.166 0.000 1.169 162 A CA 1.849 53.929 52.037 0.071 0.000 0.638 162 A CB -0.507 18.509 19.000 0.026 0.000 0.812 162 A HN 0.458 nan 8.150 nan 0.000 0.446 163 E N 0.584 120.862 120.200 0.129 0.000 2.046 163 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 163 E C 1.695 178.429 176.600 0.224 0.000 0.982 163 E CA 1.395 57.886 56.400 0.152 0.000 0.800 163 E CB -0.444 29.323 29.700 0.111 0.000 0.756 163 E HN 0.600 nan 8.360 nan 0.000 0.449 164 I N 0.063 120.795 120.570 0.269 0.000 2.151 164 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 164 I C 2.195 178.582 176.117 0.449 0.000 1.080 164 I CA 1.616 63.156 61.300 0.399 0.000 1.339 164 I CB -0.554 37.784 38.000 0.564 0.000 1.039 164 I HN 0.208 nan 8.210 nan 0.000 0.409 165 Y N 1.811 122.209 120.300 0.164 0.000 2.151 165 Y HA -0.304 4.245 4.550 -0.000 0.000 0.284 165 Y C 2.484 178.504 175.900 0.201 0.000 1.166 165 Y CA 1.844 59.885 58.100 -0.099 0.000 1.163 165 Y CB -0.162 38.238 38.460 -0.101 0.000 0.974 165 Y HN 0.044 nan 8.280 nan 0.000 0.511 166 K N -1.100 119.454 120.400 0.258 0.000 2.128 166 K HA 0.005 4.325 4.320 -0.000 0.000 0.202 166 K C 1.198 177.932 176.600 0.225 0.000 1.050 166 K CA 1.197 57.604 56.287 0.200 0.000 0.966 166 K CB 0.103 32.724 32.500 0.201 0.000 0.759 166 K HN 0.246 nan 8.250 nan 0.000 0.454 167 N N -0.791 118.054 118.700 0.241 0.000 2.166 167 N HA 0.113 4.853 4.740 -0.000 0.000 0.213 167 N C 0.128 175.727 175.510 0.149 0.000 1.222 167 N CA 0.716 53.926 53.050 0.266 0.000 0.900 167 N CB 1.994 40.668 38.487 0.312 0.000 1.055 167 N HN 0.242 nan 8.380 nan 0.000 0.515 168 G N 1.410 110.268 108.800 0.097 0.000 2.498 168 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.651 168 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.651 168 G C -3.076 171.929 174.900 0.175 0.000 1.284 168 G CA -1.131 43.958 45.100 -0.019 0.000 0.950 168 G HN -0.097 nan 8.290 nan 0.000 0.511 169 P HA 0.364 nan 4.420 nan 0.000 0.267 169 P C 0.521 177.888 177.300 0.111 0.000 1.201 169 P CA 0.456 63.662 63.100 0.177 0.000 0.775 169 P CB 0.779 32.570 31.700 0.152 0.000 0.854 170 V N -1.141 118.809 119.914 0.061 0.000 3.103 170 V HA 0.596 4.716 4.120 -0.000 0.000 0.318 170 V C -0.272 175.811 176.094 -0.018 0.000 1.114 170 V CA -0.991 61.284 62.300 -0.042 0.000 1.020 170 V CB 1.781 33.542 31.823 -0.104 0.000 1.085 170 V HN 0.452 nan 8.190 nan 0.000 0.446 171 E N -0.065 120.102 120.200 -0.055 0.000 2.214 171 E HA 0.717 5.067 4.350 -0.000 0.000 0.274 171 E C -0.211 176.353 176.600 -0.061 0.000 0.977 171 E CA -0.181 56.231 56.400 0.020 0.000 0.827 171 E CB 1.772 31.586 29.700 0.190 0.000 1.130 171 E HN 1.228 nan 8.360 nan 0.000 0.394 172 G N 0.825 109.601 108.800 -0.039 0.000 2.708 172 G HA2 0.736 4.695 3.960 -0.000 0.000 0.289 172 G HA3 0.736 4.695 3.960 -0.000 0.000 0.289 172 G C -1.705 173.207 174.900 0.019 0.000 1.416 172 G CA -0.312 44.761 45.100 -0.046 0.000 0.829 172 G HN 0.633 nan 8.290 nan 0.000 0.480 173 A N -0.635 122.220 122.820 0.058 0.000 2.520 173 A HA 0.910 5.230 4.320 -0.000 0.000 0.298 173 A C -1.196 176.496 177.584 0.179 0.000 1.051 173 A CA -0.638 51.452 52.037 0.088 0.000 0.690 173 A CB 1.339 20.357 19.000 0.030 0.000 1.281 173 A HN 2.054 nan 8.150 nan 0.000 0.402 174 F N -0.884 119.031 119.950 -0.058 0.000 2.662 174 F HA 0.807 5.334 4.527 -0.000 0.000 0.312 174 F C -0.446 175.293 175.800 -0.101 0.000 1.113 174 F CA -0.810 57.159 58.000 -0.051 0.000 0.951 174 F CB 1.042 40.031 39.000 -0.018 0.000 1.344 174 F HN 0.353 nan 8.300 nan 0.000 0.462 175 T N 2.334 116.821 114.554 -0.110 0.000 2.749 175 T HA 0.483 4.833 4.350 -0.000 0.000 0.295 175 T C -0.361 174.033 174.700 -0.511 0.000 0.936 175 T CA -0.449 61.424 62.100 -0.378 0.000 1.060 175 T CB 1.037 69.711 68.868 -0.324 0.000 0.904 175 T HN 0.556 nan 8.240 nan 0.000 0.500 176 V N 5.413 124.904 119.914 -0.705 0.000 2.408 176 V HA 0.316 4.435 4.120 -0.000 0.000 0.267 176 V C -0.213 175.583 176.094 -0.496 0.000 1.047 176 V CA -0.414 61.566 62.300 -0.535 0.000 0.937 176 V CB -0.629 30.903 31.823 -0.485 0.000 0.999 176 V HN 0.691 nan 8.190 nan 0.000 0.472 177 F N 2.233 122.177 119.950 -0.011 0.000 2.403 177 F HA 0.293 4.820 4.527 -0.000 0.000 0.326 177 F C 1.796 177.719 175.800 0.204 0.000 1.081 177 F CA -0.235 57.807 58.000 0.071 0.000 1.041 177 F CB 1.414 40.405 39.000 -0.016 0.000 1.234 177 F HN 0.540 nan 8.300 nan 0.000 0.503 178 S N -0.696 115.223 115.700 0.366 0.000 2.442 178 S HA -0.207 4.263 4.470 -0.000 0.000 0.236 178 S C 1.341 176.116 174.600 0.292 0.000 1.007 178 S CA 1.231 59.575 58.200 0.241 0.000 0.965 178 S CB -0.632 62.672 63.200 0.174 0.000 0.773 178 S HN 0.792 nan 8.310 nan 0.000 0.504 179 D N 0.633 121.288 120.400 0.426 0.000 2.312 179 D HA -0.091 4.549 4.640 -0.000 0.000 0.211 179 D C 1.475 178.092 176.300 0.527 0.000 0.964 179 D CA 0.180 54.440 54.000 0.434 0.000 0.877 179 D CB -0.650 40.416 40.800 0.442 0.000 0.924 179 D HN 0.464 nan 8.370 nan 0.000 0.515 180 F N 1.596 121.749 119.950 0.338 0.000 2.234 180 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 180 F C 2.011 177.964 175.800 0.254 0.000 1.087 180 F CA 0.812 58.833 58.000 0.035 0.000 1.340 180 F CB -0.194 38.680 39.000 -0.211 0.000 1.031 180 F HN -0.142 nan 8.300 nan 0.000 0.500 181 L N -0.089 121.297 121.223 0.271 0.000 2.349 181 L HA -0.164 4.176 4.340 -0.000 0.000 0.220 181 L C 1.495 178.567 176.870 0.336 0.000 1.130 181 L CA 1.670 56.667 54.840 0.261 0.000 0.791 181 L CB -1.047 40.973 42.059 -0.065 0.000 0.918 181 L HN 0.359 nan 8.230 nan 0.000 0.444 182 T N -5.294 109.363 114.554 0.170 0.000 3.296 182 T HA 0.093 4.443 4.350 -0.000 0.000 0.285 182 T C -0.047 174.632 174.700 -0.035 0.000 1.014 182 T CA -0.515 61.625 62.100 0.067 0.000 0.920 182 T CB -0.468 68.441 68.868 0.070 0.000 1.143 182 T HN 0.103 nan 8.240 nan 0.000 0.522 183 Y N 2.517 122.670 120.300 -0.244 0.000 2.597 183 Y HA 0.337 4.887 4.550 -0.000 0.000 0.336 183 Y C 0.881 176.511 175.900 -0.449 0.000 1.216 183 Y CA 0.136 58.056 58.100 -0.300 0.000 1.463 183 Y CB 0.806 38.999 38.460 -0.445 0.000 1.303 183 Y HN -0.104 nan 8.280 nan 0.000 0.576 184 K N 2.711 122.527 120.400 -0.974 0.000 2.412 184 K HA 0.222 4.542 4.320 -0.000 0.000 0.201 184 K C -0.349 175.708 176.600 -0.905 0.000 1.275 184 K CA 0.926 56.761 56.287 -0.753 0.000 0.910 184 K CB -0.010 32.243 32.500 -0.411 0.000 1.346 184 K HN 0.688 nan 8.250 nan 0.000 0.490 185 S N -1.438 113.658 115.700 -1.007 0.000 2.636 185 S HA 0.671 5.141 4.470 -0.000 0.000 0.268 185 S C 0.163 174.562 174.600 -0.335 0.000 1.159 185 S CA -0.078 57.773 58.200 -0.583 0.000 0.815 185 S CB 1.655 64.699 63.200 -0.261 0.000 1.130 185 S HN 0.578 nan 8.310 nan 0.000 0.471 186 G N -0.560 108.209 108.800 -0.051 0.000 2.660 186 G HA2 0.026 3.986 3.960 -0.000 0.000 0.215 186 G HA3 0.026 3.986 3.960 -0.000 0.000 0.215 186 G C -0.875 174.156 174.900 0.218 0.000 1.345 186 G CA -0.439 44.691 45.100 0.051 0.000 0.877 186 G HN 1.744 nan 8.290 nan 0.000 0.549 187 V N 1.027 121.043 119.914 0.169 0.000 2.364 187 V HA 0.446 4.566 4.120 -0.000 0.000 0.272 187 V C 0.277 176.553 176.094 0.303 0.000 1.036 187 V CA -0.298 62.133 62.300 0.217 0.000 0.880 187 V CB 1.018 32.927 31.823 0.144 0.000 0.991 187 V HN 0.900 nan 8.190 nan 0.000 0.460 188 Y N 5.710 126.207 120.300 0.329 0.000 2.465 188 Y HA 0.364 4.914 4.550 -0.000 0.000 0.331 188 Y C 0.240 176.278 175.900 0.231 0.000 1.102 188 Y CA -0.068 58.245 58.100 0.356 0.000 1.358 188 Y CB 0.366 39.075 38.460 0.415 0.000 1.213 188 Y HN 0.587 nan 8.280 nan 0.000 0.525 189 K N 6.061 126.119 120.400 -0.571 0.000 2.579 189 K HA 0.130 4.450 4.320 -0.000 0.000 0.250 189 K C -1.421 174.851 176.600 -0.546 0.000 0.952 189 K CA -0.896 55.032 56.287 -0.599 0.000 0.857 189 K CB 0.428 32.726 32.500 -0.336 0.000 1.123 189 K HN 0.909 nan 8.250 nan 0.000 0.433 190 H N 2.325 121.160 119.070 -0.391 0.000 3.034 190 H HA -0.036 4.519 4.556 -0.000 0.000 0.324 190 H C 0.088 175.385 175.328 -0.053 0.000 1.015 190 H CA 1.206 57.184 56.048 -0.116 0.000 1.429 190 H CB 1.009 30.816 29.762 0.074 0.000 1.429 190 H HN 0.727 nan 8.280 nan 0.000 0.585 191 E N 3.111 122.960 120.200 -0.585 0.000 2.905 191 E HA 0.444 4.794 4.350 -0.000 0.000 0.197 191 E C -0.408 175.835 176.600 -0.595 0.000 1.016 191 E CA 0.761 56.876 56.400 -0.474 0.000 1.307 191 E CB 0.710 30.300 29.700 -0.183 0.000 1.255 191 E HN 0.684 nan 8.360 nan 0.000 0.527 192 A N -0.559 122.051 122.820 -0.350 0.000 2.437 192 A HA 0.847 5.167 4.320 -0.000 0.000 0.292 192 A C -0.173 177.505 177.584 0.157 0.000 1.173 192 A CA -0.341 51.629 52.037 -0.111 0.000 0.785 192 A CB 1.229 20.224 19.000 -0.008 0.000 1.351 192 A HN 0.464 nan 8.150 nan 0.000 0.431 193 G N 0.145 109.074 108.800 0.216 0.000 2.650 193 G HA2 0.230 4.190 3.960 -0.000 0.000 0.686 193 G HA3 0.230 4.190 3.960 -0.000 0.000 0.686 193 G C -1.131 174.009 174.900 0.399 0.000 1.205 193 G CA -0.325 44.958 45.100 0.305 0.000 0.781 193 G HN 0.836 nan 8.290 nan 0.000 0.648 194 D N -0.763 119.812 120.400 0.292 0.000 2.360 194 D HA 0.381 5.021 4.640 -0.000 0.000 0.242 194 D C 1.121 177.584 176.300 0.271 0.000 1.184 194 D CA -0.065 54.093 54.000 0.263 0.000 0.930 194 D CB 1.216 42.099 40.800 0.139 0.000 1.161 194 D HN 0.432 nan 8.370 nan 0.000 0.447 195 V N 2.255 122.247 119.914 0.130 0.000 2.572 195 V HA 0.002 4.122 4.120 -0.000 0.000 0.291 195 V C 1.311 177.326 176.094 -0.131 0.000 1.039 195 V CA 0.150 62.345 62.300 -0.175 0.000 1.055 195 V CB 1.002 32.709 31.823 -0.194 0.000 0.969 195 V HN 0.452 nan 8.190 nan 0.000 0.482 196 M N 2.672 122.146 119.600 -0.211 0.000 2.906 196 M HA 0.404 4.884 4.480 -0.000 0.000 0.252 196 M C 0.873 177.080 176.300 -0.156 0.000 1.359 196 M CA 1.193 56.412 55.300 -0.135 0.000 1.239 196 M CB 0.351 32.883 32.600 -0.114 0.000 1.229 196 M HN 0.836 nan 8.290 nan 0.000 0.547 197 G N -0.786 107.871 108.800 -0.238 0.000 2.317 197 G HA2 0.416 4.375 3.960 -0.000 0.000 0.293 197 G HA3 0.416 4.375 3.960 -0.000 0.000 0.293 197 G C -1.294 173.441 174.900 -0.274 0.000 1.287 197 G CA -0.433 44.543 45.100 -0.207 0.000 0.850 197 G HN 0.377 nan 8.290 nan 0.000 0.515 198 G N -1.116 107.566 108.800 -0.196 0.000 2.377 198 G HA2 0.560 4.520 3.960 -0.000 0.000 0.299 198 G HA3 0.560 4.520 3.960 -0.000 0.000 0.299 198 G C -0.996 173.806 174.900 -0.163 0.000 1.150 198 G CA -0.152 44.819 45.100 -0.215 0.000 0.847 198 G HN 0.923 nan 8.290 nan 0.000 0.501 199 H N 0.537 119.334 119.070 -0.455 0.000 2.782 199 H HA 0.650 5.205 4.556 -0.000 0.000 0.347 199 H C -0.428 174.757 175.328 -0.238 0.000 1.038 199 H CA -0.277 55.534 56.048 -0.396 0.000 1.255 199 H CB 1.552 30.911 29.762 -0.671 0.000 1.623 199 H HN 0.688 nan 8.280 nan 0.000 0.525 200 A N 4.523 127.137 122.820 -0.344 0.000 2.301 200 A HA 0.684 5.004 4.320 -0.000 0.000 0.312 200 A C -0.735 176.625 177.584 -0.374 0.000 1.182 200 A CA -0.226 51.681 52.037 -0.216 0.000 0.826 200 A CB -0.099 18.896 19.000 -0.008 0.000 1.134 200 A HN 0.655 nan 8.150 nan 0.000 0.501 201 I N -1.284 119.183 120.570 -0.172 0.000 3.509 201 I HA 0.714 4.884 4.170 -0.000 0.000 0.311 201 I C -0.371 175.711 176.117 -0.058 0.000 1.178 201 I CA -1.213 60.000 61.300 -0.144 0.000 0.963 201 I CB 1.416 39.391 38.000 -0.043 0.000 1.352 201 I HN 0.602 nan 8.210 nan 0.000 0.482 202 R N 1.214 121.685 120.500 -0.047 0.000 2.393 202 R HA 0.761 5.101 4.340 -0.000 0.000 0.315 202 R C -1.566 174.728 176.300 -0.010 0.000 0.952 202 R CA -0.504 55.590 56.100 -0.010 0.000 0.842 202 R CB 0.926 31.233 30.300 0.012 0.000 1.163 202 R HN 0.729 nan 8.270 nan 0.000 0.450 203 I N 7.400 127.962 120.570 -0.013 0.000 2.331 203 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 203 I C 0.727 176.928 176.117 0.140 0.000 0.998 203 I CA -0.493 60.811 61.300 0.006 0.000 1.267 203 I CB 1.595 39.505 38.000 -0.150 0.000 1.386 203 I HN 0.705 nan 8.210 nan 0.000 0.476 204 L N 3.314 124.673 121.223 0.228 0.000 3.135 204 L HA 0.774 5.113 4.340 -0.000 0.000 0.279 204 L C 0.278 177.356 176.870 0.346 0.000 1.200 204 L CA -0.238 54.773 54.840 0.286 0.000 1.016 204 L CB 0.613 42.816 42.059 0.239 0.000 1.391 204 L HN 0.676 nan 8.230 nan 0.000 0.588 205 G N -0.415 108.648 108.800 0.439 0.000 2.325 205 G HA2 0.408 4.368 3.960 -0.000 0.000 0.295 205 G HA3 0.408 4.368 3.960 -0.000 0.000 0.295 205 G C -2.533 172.751 174.900 0.640 0.000 1.274 205 G CA -0.158 45.224 45.100 0.471 0.000 0.857 205 G HN 0.395 nan 8.290 nan 0.000 0.499 206 W N -1.500 119.942 121.300 0.235 0.000 3.025 206 W HA 0.897 5.557 4.660 -0.000 0.000 0.343 206 W C 0.091 176.404 176.519 -0.343 0.000 1.246 206 W CA -0.781 56.490 57.345 -0.123 0.000 1.178 206 W CB 1.132 30.444 29.460 -0.247 0.000 1.463 206 W HN 1.692 nan 8.180 nan 0.000 0.578 207 G N -0.100 108.335 108.800 -0.607 0.000 2.427 207 G HA2 0.587 4.546 3.960 -0.000 0.000 0.306 207 G HA3 0.587 4.546 3.960 -0.000 0.000 0.306 207 G C -2.296 172.276 174.900 -0.547 0.000 1.280 207 G CA -1.074 43.744 45.100 -0.471 0.000 0.837 207 G HN 0.748 nan 8.290 nan 0.000 0.482 208 I N 0.039 120.552 120.570 -0.095 0.000 2.689 208 I HA 0.600 4.770 4.170 -0.000 0.000 0.299 208 I C -0.745 175.529 176.117 0.262 0.000 1.059 208 I CA -0.645 60.693 61.300 0.062 0.000 1.055 208 I CB 2.602 40.612 38.000 0.018 0.000 1.243 208 I HN 0.570 nan 8.210 nan 0.000 0.425 209 E N 4.547 124.903 120.200 0.260 0.000 2.265 209 E HA 0.344 4.693 4.350 -0.000 0.000 0.262 209 E C -0.841 175.814 176.600 0.090 0.000 0.889 209 E CA -0.487 56.014 56.400 0.169 0.000 0.789 209 E CB 0.825 30.609 29.700 0.141 0.000 1.221 209 E HN 0.667 nan 8.360 nan 0.000 0.414 210 N N 3.335 122.069 118.700 0.057 0.000 2.721 210 N HA -0.290 4.450 4.740 -0.000 0.000 0.249 210 N C 0.658 176.187 175.510 0.031 0.000 1.072 210 N CA 0.612 53.682 53.050 0.033 0.000 0.710 210 N CB -0.854 37.647 38.487 0.024 0.000 0.993 210 N HN 0.908 nan 8.380 nan 0.000 0.547 211 G N -2.306 106.516 108.800 0.037 0.000 2.184 211 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.264 211 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.264 211 G C 0.128 175.041 174.900 0.021 0.000 0.975 211 G CA 0.281 45.393 45.100 0.022 0.000 0.642 211 G HN 0.474 nan 8.290 nan 0.000 0.536 212 V N 2.351 122.292 119.914 0.046 0.000 2.389 212 V HA 0.403 4.523 4.120 -0.000 0.000 0.264 212 V C -1.507 174.637 176.094 0.082 0.000 1.049 212 V CA -1.562 60.769 62.300 0.051 0.000 0.932 212 V CB 1.085 32.946 31.823 0.063 0.000 1.011 212 V HN 0.153 nan 8.190 nan 0.000 0.475 213 P HA 0.254 nan 4.420 nan 0.000 0.268 213 P C -1.129 176.126 177.300 -0.075 0.000 1.204 213 P CA 0.193 63.227 63.100 -0.111 0.000 0.768 213 P CB 0.216 31.803 31.700 -0.188 0.000 0.842 214 Y N -0.585 119.645 120.300 -0.117 0.000 2.644 214 Y HA 0.729 5.279 4.550 -0.000 0.000 0.338 214 Y C -1.614 174.222 175.900 -0.106 0.000 1.119 214 Y CA -1.742 56.312 58.100 -0.077 0.000 1.060 214 Y CB 0.821 39.316 38.460 0.060 0.000 1.294 214 Y HN 0.294 nan 8.280 nan 0.000 0.472 215 W N 2.829 124.282 121.300 0.255 0.000 2.433 215 W HA 0.571 5.231 4.660 -0.000 0.000 0.315 215 W C -0.950 175.756 176.519 0.311 0.000 1.087 215 W CA -0.897 56.572 57.345 0.206 0.000 1.205 215 W CB 1.857 31.377 29.460 0.099 0.000 1.288 215 W HN 0.514 nan 8.180 nan 0.000 0.504 216 L N 5.336 126.901 121.223 0.569 0.000 2.313 216 L HA 0.547 4.887 4.340 -0.000 0.000 0.282 216 L C -0.629 176.355 176.870 0.189 0.000 1.092 216 L CA -0.196 54.866 54.840 0.370 0.000 0.831 216 L CB 0.366 42.614 42.059 0.316 0.000 1.159 216 L HN 0.194 nan 8.230 nan 0.000 0.442 217 V N 4.932 124.837 119.914 -0.015 0.000 2.638 217 V HA 0.728 4.848 4.120 -0.000 0.000 0.306 217 V C -0.060 176.000 176.094 -0.057 0.000 1.052 217 V CA -0.658 61.497 62.300 -0.241 0.000 0.885 217 V CB 1.543 32.794 31.823 -0.954 0.000 0.999 217 V HN 0.949 nan 8.190 nan 0.000 0.424 218 A N 3.529 126.361 122.820 0.020 0.000 2.252 218 A HA 0.632 4.952 4.320 -0.000 0.000 0.309 218 A C -0.005 177.530 177.584 -0.081 0.000 1.285 218 A CA -0.294 51.663 52.037 -0.133 0.000 0.900 218 A CB 0.219 19.079 19.000 -0.234 0.000 1.157 218 A HN 0.755 nan 8.150 nan 0.000 0.536 219 N N 0.973 119.673 118.700 0.000 0.000 2.408 219 N HA 0.280 5.020 4.740 -0.000 0.000 0.260 219 N C 0.692 176.049 175.510 -0.255 0.000 1.242 219 N CA 0.369 53.348 53.050 -0.117 0.000 0.959 219 N CB 1.113 39.439 38.487 -0.268 0.000 1.201 219 N HN 0.557 nan 8.380 nan 0.000 0.511 220 S N -0.125 115.346 115.700 -0.382 0.000 2.624 220 S HA 0.241 4.711 4.470 -0.000 0.000 0.246 220 S C -0.337 174.074 174.600 -0.315 0.000 1.072 220 S CA -0.649 57.351 58.200 -0.333 0.000 1.045 220 S CB -0.464 62.519 63.200 -0.360 0.000 0.851 220 S HN 0.530 nan 8.310 nan 0.000 0.480 221 W N 2.711 123.702 121.300 -0.514 0.000 2.862 221 W HA 0.523 5.183 4.660 -0.000 0.000 0.426 221 W C 0.641 177.033 176.519 -0.211 0.000 0.950 221 W CA -1.654 55.209 57.345 -0.804 0.000 2.150 221 W CB -1.320 27.639 29.460 -0.834 0.000 1.161 221 W HN 0.392 nan 8.180 nan 0.000 0.696 222 N N -0.290 118.451 118.700 0.069 0.000 6.259 222 N HA -0.239 4.500 4.740 -0.000 0.000 0.399 222 N C 0.867 176.490 175.510 0.188 0.000 1.019 222 N CA 1.318 54.447 53.050 0.133 0.000 2.057 222 N CB -0.588 38.007 38.487 0.180 0.000 0.704 222 N HN 0.121 nan 8.380 nan 0.000 0.552 223 A N 0.459 123.371 122.820 0.152 0.000 2.119 223 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 223 A C 1.248 178.943 177.584 0.185 0.000 1.152 223 A CA 1.794 53.927 52.037 0.160 0.000 0.708 223 A CB -0.226 18.850 19.000 0.127 0.000 0.805 223 A HN 0.717 nan 8.150 nan 0.000 0.460 224 D N -2.229 118.285 120.400 0.189 0.000 2.340 224 D HA -0.017 4.623 4.640 -0.000 0.000 0.220 224 D C 0.330 176.751 176.300 0.202 0.000 1.039 224 D CA -0.307 53.787 54.000 0.157 0.000 0.866 224 D CB -0.418 40.454 40.800 0.120 0.000 0.913 224 D HN 0.587 nan 8.370 nan 0.000 0.523 225 W N 1.432 122.821 121.300 0.147 0.000 2.496 225 W HA 0.474 5.134 4.660 -0.000 0.000 0.327 225 W C 0.969 177.596 176.519 0.181 0.000 1.086 225 W CA 0.879 58.336 57.345 0.185 0.000 1.222 225 W CB 1.180 30.824 29.460 0.307 0.000 1.304 225 W HN 0.248 nan 8.180 nan 0.000 0.547 226 G N 3.771 111.889 108.800 -1.136 0.000 2.528 226 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.262 226 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.262 226 G C -0.569 174.191 174.900 -0.232 0.000 1.200 226 G CA 0.498 44.997 45.100 -1.001 0.000 0.951 226 G HN 0.780 nan 8.290 nan 0.000 0.566 227 D N 2.090 122.554 120.400 0.108 0.000 2.557 227 D HA 0.394 5.033 4.640 -0.000 0.000 0.236 227 D C 0.965 177.427 176.300 0.269 0.000 1.154 227 D CA 0.217 54.306 54.000 0.148 0.000 0.985 227 D CB -1.137 39.801 40.800 0.230 0.000 1.010 227 D HN 0.489 nan 8.370 nan 0.000 0.516 228 N N 2.381 121.202 118.700 0.203 0.000 2.725 228 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 228 N C 1.057 176.760 175.510 0.322 0.000 1.103 228 N CA 1.250 54.454 53.050 0.258 0.000 0.707 228 N CB -1.269 37.384 38.487 0.277 0.000 1.043 228 N HN 0.697 nan 8.380 nan 0.000 0.553 229 G N -2.044 106.948 108.800 0.321 0.000 2.258 229 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.233 229 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.233 229 G C 0.102 175.145 174.900 0.238 0.000 1.006 229 G CA 0.286 45.544 45.100 0.263 0.000 0.620 229 G HN 0.338 nan 8.290 nan 0.000 0.511 230 F N 0.941 121.106 119.950 0.357 0.000 2.370 230 F HA 0.761 5.288 4.527 -0.000 0.000 0.319 230 F C 0.599 176.709 175.800 0.517 0.000 1.129 230 F CA -0.240 57.962 58.000 0.338 0.000 1.109 230 F CB 0.885 39.996 39.000 0.185 0.000 1.262 230 F HN 0.278 nan 8.300 nan 0.000 0.534 231 F N -1.399 118.791 119.950 0.399 0.000 2.662 231 F HA 0.732 5.259 4.527 -0.000 0.000 0.312 231 F C -1.782 174.093 175.800 0.124 0.000 1.113 231 F CA -1.655 56.401 58.000 0.092 0.000 0.951 231 F CB 1.449 40.229 39.000 -0.368 0.000 1.344 231 F HN 0.230 nan 8.300 nan 0.000 0.462 232 K N 2.175 122.680 120.400 0.175 0.000 2.270 232 K HA 0.747 5.067 4.320 -0.000 0.000 0.255 232 K C -1.683 175.127 176.600 0.350 0.000 0.936 232 K CA -0.804 55.570 56.287 0.145 0.000 0.809 232 K CB 2.843 35.250 32.500 -0.156 0.000 1.131 232 K HN 0.820 nan 8.250 nan 0.000 0.427 233 I N 3.199 124.009 120.570 0.399 0.000 2.619 233 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 233 I C -0.959 175.375 176.117 0.362 0.000 1.100 233 I CA -1.362 60.217 61.300 0.465 0.000 1.043 233 I CB 1.375 39.669 38.000 0.490 0.000 1.239 233 I HN 0.533 nan 8.210 nan 0.000 0.420 234 L N 7.392 128.737 121.223 0.203 0.000 2.628 234 L HA 0.022 4.362 4.340 -0.000 0.000 0.292 234 L C -0.064 176.886 176.870 0.133 0.000 1.250 234 L CA 1.186 56.069 54.840 0.071 0.000 0.892 234 L CB 0.000 41.950 42.059 -0.182 0.000 1.138 234 L HN 0.724 nan 8.230 nan 0.000 0.502 235 R N 3.682 124.144 120.500 -0.063 0.000 2.740 235 R HA 0.641 4.981 4.340 -0.000 0.000 0.282 235 R C 0.468 176.674 176.300 -0.157 0.000 0.969 235 R CA 0.053 55.990 56.100 -0.272 0.000 0.918 235 R CB 1.394 31.034 30.300 -1.101 0.000 1.175 235 R HN 0.900 nan 8.270 nan 0.000 0.464 236 G N 2.037 110.820 108.800 -0.027 0.000 2.179 236 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 236 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 236 G C 0.217 175.150 174.900 0.055 0.000 0.990 236 G CA 0.209 45.298 45.100 -0.018 0.000 0.646 236 G HN 0.639 nan 8.290 nan 0.000 0.517 237 E N -0.154 120.119 120.200 0.121 0.000 2.810 237 E HA 0.182 4.532 4.350 -0.000 0.000 0.214 237 E C 0.832 177.535 176.600 0.171 0.000 0.980 237 E CA -0.046 56.434 56.400 0.134 0.000 1.159 237 E CB -0.030 29.761 29.700 0.151 0.000 1.047 237 E HN 0.490 nan 8.360 nan 0.000 0.484 238 N N 1.943 120.754 118.700 0.185 0.000 2.710 238 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 238 N C -0.258 175.362 175.510 0.184 0.000 1.059 238 N CA 0.082 53.235 53.050 0.171 0.000 0.720 238 N CB -0.784 37.772 38.487 0.114 0.000 0.983 238 N HN 0.391 nan 8.380 nan 0.000 0.544 239 H N 0.143 119.317 119.070 0.172 0.000 3.107 239 H HA -0.006 4.550 4.556 -0.000 0.000 0.301 239 H C 1.143 176.616 175.328 0.242 0.000 0.981 239 H CA 1.506 57.668 56.048 0.189 0.000 1.443 239 H CB 0.333 30.204 29.762 0.182 0.000 1.479 239 H HN 0.514 nan 8.280 nan 0.000 0.564 240 C N 3.231 122.446 119.300 -0.141 0.000 4.233 240 C HA -0.226 4.233 4.460 -0.000 0.000 0.292 240 C C 1.668 176.774 174.990 0.192 0.000 1.469 240 C CA 1.102 60.195 59.018 0.125 0.000 2.013 240 C CB -2.359 25.588 27.740 0.345 0.000 1.282 240 C HN 1.212 nan 8.230 nan 0.000 0.796 241 G N -1.089 107.796 108.800 0.142 0.000 2.157 241 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.248 241 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.248 241 G C 0.443 175.426 174.900 0.139 0.000 0.979 241 G CA 0.419 45.596 45.100 0.128 0.000 0.650 241 G HN 0.952 nan 8.290 nan 0.000 0.529 242 I N 0.735 121.406 120.570 0.168 0.000 2.567 242 I HA 0.096 4.266 4.170 -0.000 0.000 0.257 242 I C 1.805 177.928 176.117 0.009 0.000 1.184 242 I CA 2.093 63.456 61.300 0.104 0.000 1.451 242 I CB -0.002 38.059 38.000 0.101 0.000 1.089 242 I HN 0.379 nan 8.210 nan 0.000 0.441 243 E N -1.193 119.048 120.200 0.070 0.000 2.465 243 E HA 0.140 4.490 4.350 -0.000 0.000 0.195 243 E C 1.732 178.343 176.600 0.018 0.000 1.028 243 E CA 0.053 56.470 56.400 0.029 0.000 0.899 243 E CB 0.293 30.075 29.700 0.136 0.000 1.032 243 E HN 0.280 nan 8.360 nan 0.000 0.468 244 S N 0.463 116.178 115.700 0.026 0.000 2.497 244 S HA 0.082 4.551 4.470 -0.000 0.000 0.221 244 S C 0.646 175.250 174.600 0.006 0.000 1.037 244 S CA 0.211 58.425 58.200 0.023 0.000 0.920 244 S CB 0.331 63.554 63.200 0.038 0.000 0.800 244 S HN 0.169 nan 8.310 nan 0.000 0.505 245 E N 1.408 121.606 120.200 -0.002 0.000 3.846 245 E HA 0.239 4.589 4.350 -0.000 0.000 0.216 245 E C -1.153 175.422 176.600 -0.042 0.000 1.092 245 E CA -0.198 56.197 56.400 -0.009 0.000 1.370 245 E CB 0.548 30.257 29.700 0.015 0.000 1.227 245 E HN 0.200 nan 8.360 nan 0.000 0.442 246 I N 1.787 122.314 120.570 -0.072 0.000 2.441 246 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 246 I C 0.253 176.279 176.117 -0.153 0.000 1.049 246 I CA -0.433 60.795 61.300 -0.120 0.000 1.381 246 I CB 0.973 38.893 38.000 -0.133 0.000 1.409 246 I HN 0.019 nan 8.210 nan 0.000 0.523 247 V N 5.872 125.629 119.914 -0.262 0.000 2.925 247 V HA 0.953 5.073 4.120 -0.000 0.000 0.311 247 V C -0.581 174.933 176.094 -0.966 0.000 1.104 247 V CA -0.152 61.854 62.300 -0.490 0.000 0.954 247 V CB 1.982 33.550 31.823 -0.425 0.000 1.022 247 V HN 1.016 nan 8.190 nan 0.000 0.427 248 A N 3.513 125.553 122.820 -1.299 0.000 2.765 248 A HA 1.086 5.406 4.320 -0.000 0.000 0.305 248 A C -0.113 176.484 177.584 -1.645 0.000 1.229 248 A CA -0.310 50.724 52.037 -1.670 0.000 0.653 248 A CB 1.254 19.784 19.000 -0.782 0.000 1.375 248 A HN 2.434 nan 8.150 nan 0.000 0.540 249 G N -1.032 107.207 108.800 -0.935 0.000 2.384 249 G HA2 0.525 4.485 3.960 -0.000 0.000 0.300 249 G HA3 0.525 4.485 3.960 -0.000 0.000 0.300 249 G C -1.855 173.258 174.900 0.355 0.000 1.582 249 G CA -0.577 44.443 45.100 -0.133 0.000 0.875 249 G HN 0.739 nan 8.290 nan 0.000 0.628 250 I N 2.350 123.129 120.570 0.347 0.000 2.354 250 I HA 0.432 4.601 4.170 -0.000 0.000 0.292 250 I C -1.991 174.256 176.117 0.216 0.000 0.989 250 I CA -2.893 58.535 61.300 0.214 0.000 1.188 250 I CB 1.552 39.686 38.000 0.223 0.000 1.342 250 I HN 0.232 nan 8.210 nan 0.000 0.457 251 P HA 0.175 nan 4.420 nan 0.000 0.275 251 P C -0.408 176.895 177.300 0.005 0.000 1.228 251 P CA -0.655 62.502 63.100 0.096 0.000 0.786 251 P CB 0.931 32.805 31.700 0.289 0.000 0.927 252 R N 1.936 122.391 120.500 -0.075 0.000 2.272 252 R HA 0.279 4.619 4.340 -0.000 0.000 0.334 252 R C 0.136 176.442 176.300 0.009 0.000 1.117 252 R CA 0.069 56.150 56.100 -0.032 0.000 0.966 252 R CB -0.361 29.919 30.300 -0.033 0.000 1.049 252 R HN 0.567 nan 8.270 nan 0.000 0.477 253 T N 0.000 114.555 114.554 0.002 0.000 3.816 253 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 253 T CA 0.000 62.123 62.100 0.039 0.000 1.349 253 T CB 0.000 68.913 68.868 0.074 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658