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 3eyo_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVRLVESGGG VVQPGGSLRL ScEGSGFKFG DHGIHWVRQA PGEGLQWLTV DATA SEQUENCE ISSDGTDERY TDSVKGRFTI SRDNSKNTMS LQMNNLRPED MGLYYcARDG DATA SEQUENCE KcGGGRcYSG LLDYWGQGTM VTVSSASFKG PSVFPLAPSX XXXXXXTAAL DATA SEQUENCE GcLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS DATA SEQUENCE LGTQTYIcNV NHKPSNTKVD KKVEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.933 176.000 -0.111 0.000 1.003 1 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 1 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 2 V N 2.900 122.735 119.914 -0.132 0.000 4.008 2 V HA -0.292 3.902 4.120 0.123 0.000 0.532 2 V C -0.503 175.478 176.094 -0.188 0.000 0.752 2 V CA 1.674 63.839 62.300 -0.225 0.000 2.061 2 V CB -0.801 30.587 31.823 -0.725 0.000 2.417 2 V HN 0.342 nan 8.190 nan 0.000 0.518 3 R N 4.300 124.793 120.500 -0.011 0.000 2.629 3 R HA 0.816 5.230 4.340 0.123 0.000 0.266 3 R C -1.612 174.777 176.300 0.149 0.000 1.051 3 R CA -1.110 55.022 56.100 0.054 0.000 0.895 3 R CB 1.744 32.074 30.300 0.051 0.000 1.246 3 R HN 0.479 nan 8.270 nan 0.000 0.459 4 L N 1.705 123.016 121.223 0.147 0.000 2.406 4 L HA 0.585 4.999 4.340 0.123 0.000 0.272 4 L C -0.982 175.969 176.870 0.135 0.000 0.980 4 L CA -0.983 53.957 54.840 0.167 0.000 0.831 4 L CB 2.342 44.492 42.059 0.152 0.000 1.253 4 L HN 0.287 nan 8.230 nan 0.000 0.406 5 V N 2.754 122.737 119.914 0.114 0.000 2.448 5 V HA 0.373 4.566 4.120 0.123 0.000 0.295 5 V C -0.313 175.851 176.094 0.116 0.000 1.025 5 V CA -0.680 61.683 62.300 0.105 0.000 0.859 5 V CB 2.006 33.874 31.823 0.076 0.000 0.988 5 V HN 0.718 nan 8.190 nan 0.000 0.431 6 E N 3.554 123.843 120.200 0.149 0.000 2.191 6 E HA 0.743 5.167 4.350 0.123 0.000 0.278 6 E C -0.571 176.126 176.600 0.161 0.000 0.972 6 E CA -0.579 55.950 56.400 0.215 0.000 0.804 6 E CB 1.956 31.828 29.700 0.286 0.000 1.110 6 E HN 0.676 nan 8.360 nan 0.000 0.394 7 S N 0.259 116.052 115.700 0.155 0.000 2.607 7 S HA 0.737 5.281 4.470 0.123 0.000 0.273 7 S C 0.574 175.199 174.600 0.042 0.000 1.148 7 S CA -0.319 57.928 58.200 0.079 0.000 0.833 7 S CB 1.649 64.881 63.200 0.054 0.000 1.130 7 S HN 0.966 nan 8.310 nan 0.000 0.470 8 G N -0.383 108.415 108.800 -0.003 0.000 2.179 8 G HA2 0.041 4.075 3.960 0.123 0.000 0.220 8 G HA3 0.041 4.075 3.960 0.123 0.000 0.220 8 G C 0.583 175.428 174.900 -0.091 0.000 0.990 8 G CA 0.001 45.072 45.100 -0.048 0.000 0.646 8 G HN 1.504 nan 8.290 nan 0.000 0.517 9 G N -0.329 108.421 108.800 -0.082 0.000 2.539 9 G HA2 0.781 4.815 3.960 0.123 0.000 0.258 9 G HA3 0.781 4.815 3.960 0.123 0.000 0.258 9 G C 0.536 175.393 174.900 -0.072 0.000 1.202 9 G CA 0.760 45.790 45.100 -0.116 0.000 0.851 9 G HN 1.629 nan 8.290 nan 0.000 0.556 10 G N -1.827 106.931 108.800 -0.070 0.000 2.335 10 G HA2 0.433 4.467 3.960 0.123 0.000 0.291 10 G HA3 0.433 4.467 3.960 0.123 0.000 0.291 10 G C -1.523 173.382 174.900 0.009 0.000 1.261 10 G CA -0.292 44.797 45.100 -0.018 0.000 0.871 10 G HN 1.013 nan 8.290 nan 0.000 0.491 11 V N 0.250 120.213 119.914 0.080 0.000 2.432 11 V HA 0.620 4.814 4.120 0.123 0.000 0.275 11 V C 0.082 176.260 176.094 0.139 0.000 1.043 11 V CA -0.479 61.912 62.300 0.151 0.000 0.925 11 V CB 0.884 32.890 31.823 0.304 0.000 0.985 11 V HN 0.898 nan 8.190 nan 0.000 0.466 12 V N 5.060 125.043 119.914 0.115 0.000 2.876 12 V HA 0.489 4.683 4.120 0.123 0.000 0.312 12 V C -0.251 175.903 176.094 0.099 0.000 1.085 12 V CA -0.515 61.832 62.300 0.079 0.000 0.945 12 V CB 2.253 34.084 31.823 0.014 0.000 1.017 12 V HN 0.995 nan 8.190 nan 0.000 0.428 13 Q N 4.923 124.771 119.800 0.080 0.000 2.354 13 Q HA 0.380 4.793 4.340 0.123 0.000 0.244 13 Q C -2.429 173.596 176.000 0.042 0.000 0.969 13 Q CA -1.526 54.315 55.803 0.063 0.000 0.885 13 Q CB 1.283 30.049 28.738 0.046 0.000 1.241 13 Q HN 0.528 nan 8.270 nan 0.000 0.461 14 P HA -0.026 nan 4.420 nan 0.000 0.261 14 P C -0.011 177.303 177.300 0.022 0.000 1.203 14 P CA 1.221 64.338 63.100 0.028 0.000 0.767 14 P CB 0.343 32.053 31.700 0.017 0.000 0.785 15 G N 2.316 111.132 108.800 0.026 0.000 2.195 15 G HA2 -0.143 3.891 3.960 0.123 0.000 0.224 15 G HA3 -0.143 3.891 3.960 0.123 0.000 0.224 15 G C 0.624 175.535 174.900 0.017 0.000 0.990 15 G CA -0.258 44.854 45.100 0.020 0.000 0.639 15 G HN 0.834 nan 8.290 nan 0.000 0.514 16 G N -0.298 108.513 108.800 0.018 0.000 2.588 16 G HA2 0.565 4.598 3.960 0.123 0.000 0.278 16 G HA3 0.565 4.598 3.960 0.123 0.000 0.278 16 G C -0.046 174.852 174.900 -0.003 0.000 1.307 16 G CA 0.699 45.803 45.100 0.007 0.000 1.016 16 G HN 0.847 nan 8.290 nan 0.000 0.503 17 S N -1.064 114.622 115.700 -0.023 0.000 2.536 17 S HA 0.699 5.243 4.470 0.123 0.000 0.298 17 S C -0.833 173.717 174.600 -0.084 0.000 1.083 17 S CA -0.490 57.679 58.200 -0.051 0.000 0.995 17 S CB 1.355 64.528 63.200 -0.045 0.000 1.058 17 S HN 0.421 nan 8.310 nan 0.000 0.488 18 L N 2.045 123.182 121.223 -0.144 0.000 2.415 18 L HA 0.693 5.107 4.340 0.123 0.000 0.256 18 L C -1.119 175.610 176.870 -0.236 0.000 1.010 18 L CA -0.794 53.934 54.840 -0.187 0.000 0.826 18 L CB 2.397 44.309 42.059 -0.245 0.000 1.405 18 L HN 0.687 nan 8.230 nan 0.000 0.410 19 R N 2.496 122.868 120.500 -0.213 0.000 2.514 19 R HA 0.615 5.029 4.340 0.123 0.000 0.296 19 R C -1.983 174.194 176.300 -0.205 0.000 1.012 19 R CA -0.409 55.568 56.100 -0.204 0.000 0.897 19 R CB 1.330 31.558 30.300 -0.120 0.000 1.184 19 R HN 0.375 nan 8.270 nan 0.000 0.440 20 L N 1.780 122.840 121.223 -0.272 0.000 2.352 20 L HA 0.675 5.089 4.340 0.123 0.000 0.269 20 L C -0.259 176.621 176.870 0.016 0.000 1.034 20 L CA -0.216 54.491 54.840 -0.221 0.000 0.806 20 L CB 2.023 43.727 42.059 -0.591 0.000 1.244 20 L HN 0.754 nan 8.230 nan 0.000 0.447 21 S N -0.146 115.662 115.700 0.180 0.000 2.564 21 S HA 0.654 5.198 4.470 0.123 0.000 0.274 21 S C -1.701 173.108 174.600 0.349 0.000 1.124 21 S CA -0.528 57.823 58.200 0.251 0.000 0.869 21 S CB 1.432 64.700 63.200 0.112 0.000 1.105 21 S HN 0.715 nan 8.310 nan 0.000 0.472 22 c N 3.280 122.041 118.600 0.268 0.000 2.432 22 c HA 0.686 5.330 4.570 0.123 0.000 0.334 22 c C -0.717 173.432 174.090 0.098 0.000 1.155 22 c CA -0.409 56.020 56.329 0.167 0.000 1.335 22 c CB 0.187 42.721 42.510 0.039 0.000 1.964 22 c HN 1.015 nan 8.230 nan 0.000 0.444 23 E N 3.753 123.983 120.200 0.050 0.000 2.151 23 E HA 0.605 5.029 4.350 0.123 0.000 0.275 23 E C 0.414 177.017 176.600 0.005 0.000 0.936 23 E CA -0.190 56.166 56.400 -0.073 0.000 0.777 23 E CB 1.502 31.154 29.700 -0.079 0.000 1.108 23 E HN 0.928 nan 8.360 nan 0.000 0.401 24 G N 1.764 110.507 108.800 -0.096 0.000 2.528 24 G HA2 0.484 4.518 3.960 0.123 0.000 0.289 24 G HA3 0.484 4.518 3.960 0.123 0.000 0.289 24 G C -0.829 174.059 174.900 -0.021 0.000 1.192 24 G CA -0.121 45.096 45.100 0.196 0.000 0.921 24 G HN 0.608 nan 8.290 nan 0.000 0.512 25 S N -1.554 114.188 115.700 0.071 0.000 2.605 25 S HA 0.507 5.051 4.470 0.123 0.000 0.324 25 S C 0.103 174.784 174.600 0.136 0.000 0.978 25 S CA 0.422 58.625 58.200 0.006 0.000 0.864 25 S CB 0.783 63.988 63.200 0.008 0.000 1.095 25 S HN 2.623 nan 8.310 nan 0.000 0.460 26 G N 1.905 110.763 108.800 0.097 0.000 2.205 26 G HA2 0.164 4.198 3.960 0.123 0.000 0.180 26 G HA3 0.164 4.198 3.960 0.123 0.000 0.180 26 G C -0.275 174.791 174.900 0.278 0.000 1.004 26 G CA 0.376 45.566 45.100 0.151 0.000 0.670 26 G HN 2.126 nan 8.290 nan 0.000 0.496 27 F N -1.603 118.354 119.950 0.011 0.000 2.817 27 F HA 0.761 5.362 4.527 0.123 0.000 0.317 27 F C -0.519 175.348 175.800 0.111 0.000 1.168 27 F CA -2.211 55.812 58.000 0.038 0.000 0.911 27 F CB 0.412 39.392 39.000 -0.034 0.000 1.337 27 F HN -0.104 nan 8.300 nan 0.000 0.464 28 K N 1.738 122.261 120.400 0.206 0.000 2.054 28 K HA 0.166 4.560 4.320 0.123 0.000 0.242 28 K C 0.318 176.984 176.600 0.110 0.000 1.157 28 K CA -0.041 56.316 56.287 0.116 0.000 1.079 28 K CB -0.581 32.022 32.500 0.171 0.000 1.331 28 K HN 0.605 nan 8.250 nan 0.000 0.317 29 F N 0.853 120.548 119.950 -0.426 0.000 2.500 29 F HA -0.179 4.421 4.527 0.123 0.000 0.294 29 F C 1.499 177.306 175.800 0.012 0.000 1.101 29 F CA 1.301 59.068 58.000 -0.388 0.000 1.484 29 F CB 0.262 38.988 39.000 -0.457 0.000 1.110 29 F HN 0.509 nan 8.300 nan 0.000 0.603 30 G N -1.342 107.505 108.800 0.078 0.000 3.159 30 G HA2 0.016 4.050 3.960 0.123 0.000 0.232 30 G HA3 0.016 4.050 3.960 0.123 0.000 0.232 30 G C 0.443 175.345 174.900 0.003 0.000 1.116 30 G CA 0.379 45.505 45.100 0.044 0.000 0.767 30 G HN 0.421 nan 8.290 nan 0.000 0.547 31 D N -0.711 119.702 120.400 0.022 0.000 2.398 31 D HA 0.185 4.899 4.640 0.123 0.000 0.210 31 D C 0.041 176.162 176.300 -0.298 0.000 1.094 31 D CA -0.188 53.740 54.000 -0.120 0.000 0.839 31 D CB 0.237 40.956 40.800 -0.134 0.000 0.963 31 D HN 0.346 nan 8.370 nan 0.000 0.506 32 H N -0.192 118.871 119.070 -0.012 0.000 2.492 32 H HA 0.651 5.281 4.556 0.123 0.000 0.345 32 H C 0.762 176.020 175.328 -0.117 0.000 1.136 32 H CA -0.715 55.310 56.048 -0.039 0.000 1.202 32 H CB 1.800 31.571 29.762 0.015 0.000 1.524 32 H HN 0.034 nan 8.280 nan 0.000 0.506 33 G N 1.517 110.331 108.800 0.023 0.000 2.547 33 G HA2 0.550 4.584 3.960 0.123 0.000 0.291 33 G HA3 0.550 4.584 3.960 0.123 0.000 0.291 33 G C -0.718 174.124 174.900 -0.097 0.000 1.211 33 G CA -0.501 44.592 45.100 -0.011 0.000 0.950 33 G HN 0.579 nan 8.290 nan 0.000 0.504 34 I N 0.124 120.573 120.570 -0.202 0.000 2.644 34 I HA 0.265 4.509 4.170 0.123 0.000 0.291 34 I C -0.808 175.072 176.117 -0.396 0.000 1.180 34 I CA -0.805 60.332 61.300 -0.270 0.000 1.040 34 I CB 2.293 40.172 38.000 -0.203 0.000 1.255 34 I HN 0.483 nan 8.210 nan 0.000 0.422 35 H N 3.106 122.052 119.070 -0.207 0.000 2.559 35 H HA 0.397 5.027 4.556 0.123 0.000 0.343 35 H C -1.542 173.537 175.328 -0.415 0.000 1.209 35 H CA -0.406 55.526 56.048 -0.193 0.000 1.287 35 H CB 2.100 31.822 29.762 -0.066 0.000 1.650 35 H HN 0.507 nan 8.280 nan 0.000 0.567 36 W N 0.667 121.944 121.300 -0.039 0.000 2.683 36 W HA 0.450 5.184 4.660 0.123 0.000 0.329 36 W C -1.068 175.373 176.519 -0.129 0.000 1.037 36 W CA -0.466 56.854 57.345 -0.042 0.000 1.232 36 W CB 1.755 31.209 29.460 -0.009 0.000 1.390 36 W HN 0.150 nan 8.180 nan 0.000 0.465 37 V N 4.254 124.318 119.914 0.251 0.000 2.789 37 V HA 0.635 4.829 4.120 0.123 0.000 0.311 37 V C -0.367 175.881 176.094 0.257 0.000 1.073 37 V CA -1.233 61.193 62.300 0.211 0.000 0.921 37 V CB 2.033 34.006 31.823 0.250 0.000 1.009 37 V HN 0.592 nan 8.190 nan 0.000 0.426 38 R N 2.708 123.253 120.500 0.074 0.000 2.854 38 R HA 0.792 5.206 4.340 0.123 0.000 0.271 38 R C -1.045 175.309 176.300 0.091 0.000 0.994 38 R CA -0.945 55.096 56.100 -0.098 0.000 0.945 38 R CB 2.237 32.093 30.300 -0.740 0.000 1.194 38 R HN 0.611 nan 8.270 nan 0.000 0.476 39 Q N 1.760 121.619 119.800 0.099 0.000 2.401 39 Q HA 0.452 4.866 4.340 0.123 0.000 0.260 39 Q C -1.156 174.902 176.000 0.098 0.000 1.034 39 Q CA -0.570 55.331 55.803 0.163 0.000 0.737 39 Q CB 1.886 30.807 28.738 0.306 0.000 1.227 39 Q HN 0.811 nan 8.270 nan 0.000 0.488 40 A N 5.029 127.900 122.820 0.085 0.000 2.462 40 A HA 0.424 4.818 4.320 0.123 0.000 0.243 40 A C -2.296 175.344 177.584 0.094 0.000 1.076 40 A CA -1.050 51.040 52.037 0.089 0.000 0.773 40 A CB -0.124 18.923 19.000 0.078 0.000 1.010 40 A HN 0.576 nan 8.150 nan 0.000 0.493 41 P HA 0.197 nan 4.420 nan 0.000 0.264 41 P C 1.072 178.422 177.300 0.083 0.000 1.183 41 P CA 1.902 65.059 63.100 0.096 0.000 0.763 41 P CB 0.495 32.261 31.700 0.109 0.000 0.807 42 G N 1.252 110.100 108.800 0.079 0.000 2.184 42 G HA2 -0.231 3.803 3.960 0.123 0.000 0.264 42 G HA3 -0.231 3.803 3.960 0.123 0.000 0.264 42 G C 0.209 175.145 174.900 0.060 0.000 0.975 42 G CA 0.557 45.697 45.100 0.067 0.000 0.642 42 G HN 0.637 nan 8.290 nan 0.000 0.536 43 E N -0.840 119.401 120.200 0.068 0.000 2.549 43 E HA 0.717 5.141 4.350 0.123 0.000 0.200 43 E C 0.926 177.569 176.600 0.072 0.000 0.732 43 E CA -0.589 55.849 56.400 0.064 0.000 0.987 43 E CB 0.292 30.029 29.700 0.062 0.000 1.810 43 E HN 0.544 nan 8.360 nan 0.000 0.377 44 G N 0.158 109.001 108.800 0.071 0.000 3.039 44 G HA2 0.543 4.577 3.960 0.123 0.000 0.159 44 G HA3 0.543 4.577 3.960 0.123 0.000 0.159 44 G C -0.576 174.390 174.900 0.110 0.000 1.284 44 G CA -0.972 44.174 45.100 0.076 0.000 0.996 44 G HN 0.239 nan 8.290 nan 0.000 0.592 45 L N -0.024 121.266 121.223 0.112 0.000 2.343 45 L HA 0.603 5.017 4.340 0.123 0.000 0.275 45 L C -0.072 176.892 176.870 0.158 0.000 1.056 45 L CA -0.495 54.446 54.840 0.167 0.000 0.804 45 L CB 1.571 43.742 42.059 0.186 0.000 1.203 45 L HN 0.490 nan 8.230 nan 0.000 0.440 46 Q N 1.485 121.391 119.800 0.176 0.000 2.271 46 Q HA 0.213 4.627 4.340 0.123 0.000 0.268 46 Q C -1.823 174.298 176.000 0.202 0.000 1.021 46 Q CA -0.699 55.205 55.803 0.168 0.000 0.802 46 Q CB 2.138 30.939 28.738 0.105 0.000 1.282 46 Q HN 0.604 nan 8.270 nan 0.000 0.431 47 W N 5.715 127.055 121.300 0.067 0.000 2.261 47 W HA 0.364 5.098 4.660 0.124 0.000 0.323 47 W C -0.795 175.781 176.519 0.095 0.000 1.243 47 W CA -0.005 57.380 57.345 0.067 0.000 1.210 47 W CB 0.647 30.119 29.460 0.019 0.000 1.149 47 W HN 0.818 nan 8.180 nan 0.000 0.562 48 L N 3.359 124.109 121.223 -0.788 0.000 2.641 48 L HA 0.320 4.734 4.340 0.123 0.000 0.207 48 L C 0.810 177.022 176.870 -1.097 0.000 1.049 48 L CA 0.343 54.818 54.840 -0.608 0.000 0.866 48 L CB 0.289 42.261 42.059 -0.145 0.000 1.264 48 L HN 0.478 nan 8.230 nan 0.000 0.483 49 T N -1.342 112.467 114.554 -1.242 0.000 2.711 49 T HA 0.633 5.057 4.350 0.123 0.000 0.302 49 T C -2.117 172.358 174.700 -0.375 0.000 1.373 49 T CA -0.344 61.256 62.100 -0.832 0.000 1.000 49 T CB 1.926 70.669 68.868 -0.209 0.000 1.483 49 T HN -0.143 nan 8.240 nan 0.000 0.499 50 V N 2.883 122.701 119.914 -0.159 0.000 3.106 50 V HA 0.689 4.883 4.120 0.123 0.000 0.280 50 V C -1.790 174.220 176.094 -0.140 0.000 1.525 50 V CA -0.699 61.516 62.300 -0.142 0.000 0.999 50 V CB 1.801 33.526 31.823 -0.165 0.000 1.186 50 V HN 1.053 nan 8.190 nan 0.000 0.448 51 I N 2.654 123.187 120.570 -0.061 0.000 3.239 51 I HA 0.874 5.118 4.170 0.123 0.000 0.314 51 I C -0.083 176.140 176.117 0.177 0.000 1.126 51 I CA -0.414 60.925 61.300 0.066 0.000 0.973 51 I CB 1.686 39.718 38.000 0.053 0.000 1.252 51 I HN 0.836 nan 8.210 nan 0.000 0.463 52 S N 1.003 116.798 115.700 0.158 0.000 2.730 52 S HA 0.423 4.967 4.470 0.123 0.000 0.284 52 S C 0.992 175.580 174.600 -0.021 0.000 1.153 52 S CA 0.031 58.245 58.200 0.023 0.000 0.995 52 S CB 1.130 64.259 63.200 -0.118 0.000 1.058 52 S HN 0.740 nan 8.310 nan 0.000 0.552 53 S N 1.073 116.730 115.700 -0.072 0.000 2.368 53 S HA -0.145 4.399 4.470 0.123 0.000 0.225 53 S C 1.152 175.736 174.600 -0.026 0.000 1.030 53 S CA 1.266 59.429 58.200 -0.061 0.000 0.999 53 S CB -0.923 62.224 63.200 -0.087 0.000 0.844 53 S HN 0.918 nan 8.310 nan 0.000 0.459 54 D N 1.303 121.681 120.400 -0.037 0.000 2.378 54 D HA 0.166 4.880 4.640 0.123 0.000 0.227 54 D C 1.447 177.754 176.300 0.012 0.000 1.012 54 D CA 0.658 54.650 54.000 -0.015 0.000 0.905 54 D CB -1.174 39.607 40.800 -0.032 0.000 0.895 54 D HN 0.497 nan 8.370 nan 0.000 0.532 55 G N 0.522 109.336 108.800 0.022 0.000 2.200 55 G HA2 -0.364 3.670 3.960 0.123 0.000 0.267 55 G HA3 -0.364 3.670 3.960 0.123 0.000 0.267 55 G C 1.016 175.947 174.900 0.052 0.000 0.993 55 G CA 1.261 46.391 45.100 0.051 0.000 0.701 55 G HN 0.693 nan 8.290 nan 0.000 0.524 56 T N -3.282 111.292 114.554 0.034 0.000 3.145 56 T HA 0.468 4.892 4.350 0.123 0.000 0.255 56 T C 0.182 174.913 174.700 0.050 0.000 1.039 56 T CA 0.767 62.890 62.100 0.038 0.000 0.928 56 T CB 0.494 69.373 68.868 0.018 0.000 1.029 56 T HN 0.313 nan 8.240 nan 0.000 0.554 57 D N -0.161 120.281 120.400 0.070 0.000 2.859 57 D HA 0.530 5.243 4.640 0.123 0.000 0.223 57 D C -1.437 174.950 176.300 0.145 0.000 1.218 57 D CA -0.443 53.625 54.000 0.113 0.000 0.850 57 D CB 2.169 43.042 40.800 0.121 0.000 1.656 57 D HN 0.334 nan 8.370 nan 0.000 0.484 58 E N 1.215 121.482 120.200 0.111 0.000 2.383 58 E HA 0.692 5.116 4.350 0.123 0.000 0.275 58 E C -0.768 175.787 176.600 -0.076 0.000 0.918 58 E CA -0.874 55.508 56.400 -0.030 0.000 0.764 58 E CB 2.391 32.043 29.700 -0.080 0.000 1.252 58 E HN 0.183 nan 8.360 nan 0.000 0.449 59 R N 1.173 121.503 120.500 -0.284 0.000 2.698 59 R HA 0.557 4.970 4.340 0.123 0.000 0.275 59 R C -1.479 174.638 176.300 -0.306 0.000 1.001 59 R CA -0.946 55.103 56.100 -0.085 0.000 0.896 59 R CB 1.595 31.957 30.300 0.103 0.000 1.218 59 R HN 0.487 nan 8.270 nan 0.000 0.462 60 Y N -0.752 119.677 120.300 0.215 0.000 2.504 60 Y HA 0.259 4.882 4.550 0.123 0.000 0.344 60 Y C 0.645 176.635 175.900 0.151 0.000 1.023 60 Y CA -0.691 57.445 58.100 0.059 0.000 1.020 60 Y CB 2.392 40.869 38.460 0.028 0.000 1.282 60 Y HN 0.482 nan 8.280 nan 0.000 0.454 61 T N 0.482 115.155 114.554 0.198 0.000 2.748 61 T HA -0.016 4.408 4.350 0.123 0.000 0.304 61 T C 0.972 175.762 174.700 0.150 0.000 1.041 61 T CA 0.021 62.291 62.100 0.284 0.000 1.033 61 T CB 0.410 69.395 68.868 0.195 0.000 0.995 61 T HN 0.744 nan 8.240 nan 0.000 0.536 62 D N 0.784 121.250 120.400 0.110 0.000 2.097 62 D HA -0.065 4.649 4.640 0.123 0.000 0.195 62 D C 2.274 178.554 176.300 -0.034 0.000 0.989 62 D CA 1.435 55.459 54.000 0.041 0.000 0.827 62 D CB -0.423 40.401 40.800 0.039 0.000 0.966 62 D HN 0.562 nan 8.370 nan 0.000 0.456 63 S N -0.106 115.562 115.700 -0.054 0.000 2.528 63 S HA -0.096 4.448 4.470 0.123 0.000 0.244 63 S C 1.907 176.344 174.600 -0.273 0.000 0.982 63 S CA 0.857 58.983 58.200 -0.123 0.000 0.953 63 S CB -0.093 63.052 63.200 -0.091 0.000 0.754 63 S HN 0.343 nan 8.310 nan 0.000 0.529 64 V N -2.883 116.826 119.914 -0.342 0.000 3.477 64 V HA 0.284 4.478 4.120 0.123 0.000 0.297 64 V C 0.030 175.843 176.094 -0.467 0.000 1.433 64 V CA -0.721 61.175 62.300 -0.673 0.000 1.052 64 V CB -0.275 30.921 31.823 -1.046 0.000 0.895 64 V HN 0.073 nan 8.190 nan 0.000 0.438 65 K N 2.454 122.682 120.400 -0.286 0.000 2.511 65 K HA 0.059 4.453 4.320 0.123 0.000 0.277 65 K C 1.419 177.884 176.600 -0.225 0.000 1.025 65 K CA 1.214 57.352 56.287 -0.248 0.000 1.112 65 K CB -0.355 32.072 32.500 -0.123 0.000 0.859 65 K HN 0.943 nan 8.250 nan 0.000 0.485 66 G N 2.894 111.543 108.800 -0.253 0.000 2.244 66 G HA2 -0.365 3.669 3.960 0.123 0.000 0.274 66 G HA3 -0.365 3.669 3.960 0.123 0.000 0.274 66 G C 1.007 175.851 174.900 -0.094 0.000 1.002 66 G CA 1.162 46.174 45.100 -0.147 0.000 0.740 66 G HN 0.710 nan 8.290 nan 0.000 0.516 67 R N -1.891 118.544 120.500 -0.108 0.000 2.167 67 R HA 0.347 4.761 4.340 0.123 0.000 0.195 67 R C 0.210 176.693 176.300 0.305 0.000 1.027 67 R CA 0.276 56.388 56.100 0.020 0.000 1.114 67 R CB 0.351 30.562 30.300 -0.148 0.000 1.075 67 R HN 0.239 nan 8.270 nan 0.000 0.538 68 F N 0.736 120.582 119.950 -0.173 0.000 2.458 68 F HA 0.409 5.009 4.527 0.122 0.000 0.330 68 F C 0.389 176.083 175.800 -0.177 0.000 1.082 68 F CA -1.420 56.498 58.000 -0.135 0.000 0.995 68 F CB 1.850 40.817 39.000 -0.055 0.000 1.170 68 F HN -0.183 nan 8.300 nan 0.000 0.478 69 T N 2.307 116.962 114.554 0.167 0.000 3.109 69 T HA 0.558 4.982 4.350 0.123 0.000 0.311 69 T C -1.047 173.796 174.700 0.238 0.000 1.011 69 T CA -0.548 61.683 62.100 0.219 0.000 1.026 69 T CB 0.909 69.840 68.868 0.105 0.000 1.047 69 T HN 0.583 nan 8.240 nan 0.000 0.448 70 I N 3.665 124.450 120.570 0.357 0.000 2.440 70 I HA 0.608 4.852 4.170 0.123 0.000 0.294 70 I C 0.371 176.605 176.117 0.195 0.000 0.995 70 I CA 0.051 61.505 61.300 0.256 0.000 1.306 70 I CB 1.422 39.572 38.000 0.249 0.000 1.407 70 I HN 0.897 nan 8.210 nan 0.000 0.501 71 S N 5.917 121.722 115.700 0.176 0.000 4.400 71 S HA 0.674 5.218 4.470 0.123 0.000 0.209 71 S C -0.632 174.058 174.600 0.151 0.000 1.056 71 S CA -0.741 57.545 58.200 0.142 0.000 1.814 71 S CB 0.753 64.022 63.200 0.116 0.000 0.808 71 S HN 0.704 nan 8.310 nan 0.000 0.749 72 R N 0.708 121.296 120.500 0.147 0.000 8.020 72 R HA 0.029 4.443 4.340 0.123 0.000 0.247 72 R C -3.019 173.366 176.300 0.141 0.000 0.831 72 R CA -0.047 56.160 56.100 0.179 0.000 1.970 72 R CB -0.219 30.189 30.300 0.180 0.000 1.134 72 R HN 0.670 nan 8.270 nan 0.000 0.962 73 D N 2.960 123.440 120.400 0.132 0.000 2.358 73 D HA 0.325 5.039 4.640 0.123 0.000 0.253 73 D C 0.254 176.591 176.300 0.061 0.000 1.288 73 D CA -0.652 53.392 54.000 0.074 0.000 0.950 73 D CB 0.982 41.795 40.800 0.021 0.000 1.197 73 D HN 0.480 nan 8.370 nan 0.000 0.550 74 N N 1.110 119.897 118.700 0.145 0.000 2.084 74 N HA -0.201 4.613 4.740 0.123 0.000 0.190 74 N C 1.878 177.403 175.510 0.026 0.000 1.030 74 N CA 1.250 54.417 53.050 0.195 0.000 0.849 74 N CB -0.487 38.123 38.487 0.205 0.000 1.012 74 N HN 0.533 nan 8.380 nan 0.000 0.423 75 S N 0.213 115.926 115.700 0.022 0.000 2.444 75 S HA -0.173 4.370 4.470 0.123 0.000 0.244 75 S C 1.492 176.063 174.600 -0.049 0.000 1.025 75 S CA 1.398 59.593 58.200 -0.008 0.000 0.995 75 S CB -0.048 63.153 63.200 0.001 0.000 0.781 75 S HN 0.331 nan 8.310 nan 0.000 0.496 76 K N -0.089 120.260 120.400 -0.086 0.000 2.440 76 K HA 0.283 4.677 4.320 0.123 0.000 0.207 76 K C -0.167 176.264 176.600 -0.282 0.000 1.112 76 K CA 0.097 56.300 56.287 -0.139 0.000 1.036 76 K CB 0.354 32.791 32.500 -0.105 0.000 0.935 76 K HN 0.448 nan 8.250 nan 0.000 0.564 77 N N 1.912 120.356 118.700 -0.428 0.000 2.816 77 N HA -0.130 4.683 4.740 0.123 0.000 0.247 77 N C -1.109 173.561 175.510 -1.399 0.000 1.100 77 N CA 0.973 53.350 53.050 -1.122 0.000 0.687 77 N CB -0.982 37.041 38.487 -0.773 0.000 1.003 77 N HN 0.346 nan 8.380 nan 0.000 0.554 78 T N -2.644 111.450 114.554 -0.766 0.000 2.896 78 T HA 0.710 5.134 4.350 0.123 0.000 0.297 78 T C -0.363 174.381 174.700 0.074 0.000 1.108 78 T CA -0.907 60.995 62.100 -0.330 0.000 1.004 78 T CB 2.993 71.774 68.868 -0.145 0.000 1.159 78 T HN 0.100 nan 8.240 nan 0.000 0.499 79 M N 1.342 121.072 119.600 0.216 0.000 2.591 79 M HA 0.682 5.236 4.480 0.123 0.000 0.306 79 M C -1.495 174.968 176.300 0.272 0.000 1.190 79 M CA -0.505 54.971 55.300 0.294 0.000 0.889 79 M CB 2.292 35.094 32.600 0.336 0.000 1.728 79 M HN 0.880 nan 8.290 nan 0.000 0.458 80 S N 2.706 118.568 115.700 0.271 0.000 2.548 80 S HA 0.734 5.278 4.470 0.123 0.000 0.276 80 S C -1.658 173.066 174.600 0.207 0.000 1.129 80 S CA -0.614 57.717 58.200 0.218 0.000 0.931 80 S CB 2.180 65.447 63.200 0.111 0.000 1.068 80 S HN 0.637 nan 8.310 nan 0.000 0.480 81 L N 3.655 124.912 121.223 0.057 0.000 2.372 81 L HA 0.614 5.028 4.340 0.123 0.000 0.274 81 L C -0.690 176.023 176.870 -0.263 0.000 0.988 81 L CA -0.326 54.431 54.840 -0.139 0.000 0.833 81 L CB 1.661 43.384 42.059 -0.561 0.000 1.236 81 L HN 0.656 nan 8.230 nan 0.000 0.410 82 Q N 4.941 124.639 119.800 -0.171 0.000 2.322 82 Q HA 0.564 4.978 4.340 0.123 0.000 0.256 82 Q C -1.351 174.474 176.000 -0.292 0.000 0.960 82 Q CA 0.330 56.025 55.803 -0.180 0.000 0.934 82 Q CB 1.040 29.737 28.738 -0.068 0.000 1.200 82 Q HN 0.728 nan 8.270 nan 0.000 0.435 83 M N 4.651 123.999 119.600 -0.421 0.000 2.114 83 M HA 0.472 5.026 4.480 0.123 0.000 0.332 83 M C -0.926 175.268 176.300 -0.177 0.000 1.014 83 M CA -0.315 54.630 55.300 -0.592 0.000 0.956 83 M CB 1.268 33.271 32.600 -0.995 0.000 1.551 83 M HN 0.646 nan 8.290 nan 0.000 0.427 84 N N 2.028 120.766 118.700 0.063 0.000 2.380 84 N HA 0.447 5.261 4.740 0.123 0.000 0.290 84 N C -0.534 175.056 175.510 0.134 0.000 1.236 84 N CA -0.773 52.316 53.050 0.066 0.000 0.780 84 N CB 1.402 39.904 38.487 0.025 0.000 1.438 84 N HN 0.680 nan 8.380 nan 0.000 0.491 85 N N -0.163 118.580 118.700 0.072 0.000 2.862 85 N HA -0.123 4.691 4.740 0.123 0.000 0.248 85 N C -0.713 174.849 175.510 0.086 0.000 1.116 85 N CA 0.151 53.239 53.050 0.062 0.000 0.727 85 N CB -0.980 37.537 38.487 0.049 0.000 1.083 85 N HN 0.547 nan 8.380 nan 0.000 0.555 86 L N 0.617 121.896 121.223 0.094 0.000 2.536 86 L HA -0.033 4.381 4.340 0.123 0.000 0.294 86 L C 1.229 178.147 176.870 0.080 0.000 1.257 86 L CA 1.077 55.983 54.840 0.111 0.000 0.850 86 L CB 0.209 42.306 42.059 0.064 0.000 1.105 86 L HN 0.113 nan 8.230 nan 0.000 0.517 87 R N 1.988 122.542 120.500 0.090 0.000 2.836 87 R HA 0.330 4.744 4.340 0.123 0.000 0.269 87 R C -2.058 174.289 176.300 0.079 0.000 1.010 87 R CA -1.594 54.544 56.100 0.064 0.000 0.930 87 R CB 0.707 31.034 30.300 0.046 0.000 1.218 87 R HN 0.192 nan 8.270 nan 0.000 0.473 88 P HA -0.208 nan 4.420 nan 0.000 0.218 88 P C 0.295 177.645 177.300 0.083 0.000 1.148 88 P CA 1.276 64.418 63.100 0.070 0.000 0.822 88 P CB 0.205 31.932 31.700 0.046 0.000 0.784 89 E N -0.718 119.525 120.200 0.071 0.000 2.333 89 E HA -0.180 4.244 4.350 0.123 0.000 0.198 89 E C 0.960 177.628 176.600 0.113 0.000 1.007 89 E CA 1.095 57.540 56.400 0.074 0.000 0.845 89 E CB -0.909 28.820 29.700 0.049 0.000 0.766 89 E HN 0.270 nan 8.360 nan 0.000 0.507 90 D N 0.453 120.943 120.400 0.150 0.000 2.349 90 D HA 0.014 4.728 4.640 0.123 0.000 0.215 90 D C 0.613 177.087 176.300 0.290 0.000 1.016 90 D CA 0.181 54.332 54.000 0.253 0.000 0.870 90 D CB -0.065 40.909 40.800 0.290 0.000 0.917 90 D HN 0.311 nan 8.370 nan 0.000 0.524 91 M N 0.794 120.513 119.600 0.197 0.000 2.252 91 M HA 0.324 4.878 4.480 0.123 0.000 0.348 91 M C 0.355 176.788 176.300 0.222 0.000 1.334 91 M CA 0.804 56.218 55.300 0.189 0.000 1.071 91 M CB 0.382 33.071 32.600 0.149 0.000 1.763 91 M HN 0.121 nan 8.290 nan 0.000 0.452 92 G N 3.508 112.462 108.800 0.256 0.000 2.343 92 G HA2 0.292 4.325 3.960 0.123 0.000 0.289 92 G HA3 0.292 4.325 3.960 0.123 0.000 0.289 92 G C -2.484 172.563 174.900 0.246 0.000 1.295 92 G CA -1.096 44.134 45.100 0.216 0.000 0.869 92 G HN 0.653 nan 8.290 nan 0.000 0.522 93 L N 0.807 122.091 121.223 0.101 0.000 2.265 93 L HA 0.655 5.069 4.340 0.123 0.000 0.288 93 L C -0.884 175.915 176.870 -0.118 0.000 1.058 93 L CA -1.101 53.713 54.840 -0.044 0.000 0.809 93 L CB 0.179 42.105 42.059 -0.222 0.000 1.179 93 L HN 0.500 nan 8.230 nan 0.000 0.429 94 Y N 4.709 124.898 120.300 -0.185 0.000 2.331 94 Y HA 0.422 5.045 4.550 0.122 0.000 0.338 94 Y C -0.762 175.212 175.900 0.124 0.000 0.976 94 Y CA -0.553 57.570 58.100 0.039 0.000 1.137 94 Y CB 1.157 39.630 38.460 0.021 0.000 1.172 94 Y HN 0.427 nan 8.280 nan 0.000 0.478 95 Y N 2.283 122.885 120.300 0.504 0.000 2.377 95 Y HA 0.487 5.112 4.550 0.124 0.000 0.339 95 Y C 0.171 176.104 175.900 0.054 0.000 1.011 95 Y CA -1.511 56.793 58.100 0.339 0.000 1.093 95 Y CB 1.160 39.850 38.460 0.385 0.000 1.201 95 Y HN 0.645 nan 8.280 nan 0.000 0.455 96 c N 0.918 119.462 118.600 -0.094 0.000 2.391 96 c HA 1.010 5.654 4.570 0.123 0.000 0.339 96 c C -0.041 173.852 174.090 -0.329 0.000 1.205 96 c CA -0.763 55.195 56.329 -0.618 0.000 1.937 96 c CB 0.139 42.050 42.510 -0.998 0.000 2.341 96 c HN 1.023 nan 8.230 nan 0.000 0.516 97 A N 3.139 125.703 122.820 -0.427 0.000 2.455 97 A HA 0.776 5.170 4.320 0.123 0.000 0.300 97 A C -0.449 176.986 177.584 -0.249 0.000 1.040 97 A CA -0.644 51.105 52.037 -0.481 0.000 0.697 97 A CB 0.978 19.277 19.000 -1.169 0.000 1.265 97 A HN 1.039 nan 8.150 nan 0.000 0.407 98 R N 0.992 121.377 120.500 -0.192 0.000 2.543 98 R HA 0.251 4.665 4.340 0.123 0.000 0.277 98 R C -0.974 175.315 176.300 -0.018 0.000 1.074 98 R CA -0.126 55.891 56.100 -0.139 0.000 1.076 98 R CB 0.473 30.591 30.300 -0.302 0.000 0.993 98 R HN 0.781 nan 8.270 nan 0.000 0.459 99 D N 1.942 122.390 120.400 0.080 0.000 2.225 99 D HA 0.257 4.970 4.640 0.123 0.000 0.248 99 D C -0.226 176.199 176.300 0.209 0.000 1.096 99 D CA 0.077 54.192 54.000 0.192 0.000 0.863 99 D CB 1.258 42.178 40.800 0.200 0.000 1.156 99 D HN 0.602 nan 8.370 nan 0.000 0.450 100 G N 3.013 111.900 108.800 0.145 0.000 2.491 100 G HA2 0.089 4.122 3.960 0.123 0.000 0.242 100 G HA3 0.089 4.122 3.960 0.123 0.000 0.242 100 G C 0.127 175.091 174.900 0.107 0.000 1.266 100 G CA -0.567 44.620 45.100 0.146 0.000 0.844 100 G HN 0.413 nan 8.290 nan 0.000 0.571 101 K N -0.331 120.110 120.400 0.069 0.000 2.550 101 K HA 0.007 4.401 4.320 0.123 0.000 0.280 101 K C 0.562 177.141 176.600 -0.036 0.000 0.987 101 K CA 0.289 56.530 56.287 -0.076 0.000 1.048 101 K CB 0.156 32.613 32.500 -0.072 0.000 0.879 101 K HN 0.681 nan 8.250 nan 0.000 0.491 102 c N 0.020 118.582 118.600 -0.064 0.000 2.561 102 c HA 0.573 5.217 4.570 0.123 0.000 0.319 102 c C 1.914 175.971 174.090 -0.057 0.000 1.198 102 c CA -0.551 55.752 56.329 -0.043 0.000 1.665 102 c CB 0.798 43.286 42.510 -0.038 0.000 2.258 102 c HN 0.883 nan 8.230 nan 0.000 0.493 103 G N 1.751 110.528 108.800 -0.039 0.000 2.529 103 G HA2 0.013 4.047 3.960 0.123 0.000 0.219 103 G HA3 0.013 4.047 3.960 0.123 0.000 0.219 103 G C 1.375 176.249 174.900 -0.043 0.000 1.177 103 G CA 1.233 46.310 45.100 -0.037 0.000 0.773 103 G HN 1.506 nan 8.290 nan 0.000 0.573 104 G N -0.477 108.294 108.800 -0.049 0.000 3.088 104 G HA2 0.387 4.421 3.960 0.123 0.000 0.212 104 G HA3 0.387 4.421 3.960 0.123 0.000 0.212 104 G C 1.317 176.178 174.900 -0.066 0.000 1.173 104 G CA 0.535 45.605 45.100 -0.050 0.000 0.779 104 G HN 1.405 nan 8.290 nan 0.000 0.540 105 G N 0.201 108.951 108.800 -0.083 0.000 2.244 105 G HA2 -0.330 3.704 3.960 0.123 0.000 0.274 105 G HA3 -0.330 3.704 3.960 0.123 0.000 0.274 105 G C 0.817 175.642 174.900 -0.125 0.000 1.002 105 G CA 0.438 45.474 45.100 -0.106 0.000 0.740 105 G HN 0.517 nan 8.290 nan 0.000 0.516 106 R N -0.219 120.207 120.500 -0.124 0.000 2.881 106 R HA 0.451 4.865 4.340 0.123 0.000 0.331 106 R C 0.200 176.396 176.300 -0.174 0.000 1.207 106 R CA 0.478 56.494 56.100 -0.139 0.000 1.265 106 R CB -0.101 30.147 30.300 -0.088 0.000 1.351 106 R HN 0.668 nan 8.270 nan 0.000 0.613 107 c N -2.421 116.026 118.600 -0.255 0.000 3.293 107 c HA 0.656 5.299 4.570 0.123 0.000 0.362 107 c C -1.564 172.281 174.090 -0.408 0.000 1.539 107 c CA -1.236 54.944 56.329 -0.247 0.000 1.201 107 c CB 1.451 43.898 42.510 -0.106 0.000 1.770 107 c HN 0.321 nan 8.230 nan 0.000 0.440 108 Y N 0.209 120.494 120.300 -0.025 0.000 2.492 108 Y HA 0.541 5.166 4.550 0.123 0.000 0.346 108 Y C 1.196 177.089 175.900 -0.010 0.000 0.997 108 Y CA -0.095 57.997 58.100 -0.014 0.000 1.025 108 Y CB 2.465 40.921 38.460 -0.006 0.000 1.263 108 Y HN 0.862 nan 8.280 nan 0.000 0.454 109 S N 0.064 115.874 115.700 0.183 0.000 2.387 109 S HA 0.266 4.810 4.470 0.123 0.000 0.221 109 S C 1.608 176.248 174.600 0.066 0.000 1.041 109 S CA 0.554 58.808 58.200 0.090 0.000 0.959 109 S CB -0.160 63.080 63.200 0.065 0.000 0.843 109 S HN 1.500 nan 8.310 nan 0.000 0.488 110 G N 0.647 109.503 108.800 0.093 0.000 2.157 110 G HA2 -0.207 3.827 3.960 0.123 0.000 0.248 110 G HA3 -0.207 3.827 3.960 0.123 0.000 0.248 110 G C -0.218 174.631 174.900 -0.085 0.000 0.979 110 G CA 0.155 45.232 45.100 -0.038 0.000 0.650 110 G HN 0.564 nan 8.290 nan 0.000 0.529 111 L N 1.270 122.487 121.223 -0.010 0.000 2.255 111 L HA 0.747 5.161 4.340 0.123 0.000 0.289 111 L C -0.009 176.840 176.870 -0.035 0.000 1.046 111 L CA -0.979 53.844 54.840 -0.029 0.000 0.816 111 L CB 0.907 42.961 42.059 -0.007 0.000 1.197 111 L HN 0.019 nan 8.230 nan 0.000 0.427 112 L N 5.713 126.883 121.223 -0.090 0.000 2.328 112 L HA 0.267 4.681 4.340 0.123 0.000 0.280 112 L C 0.861 177.724 176.870 -0.011 0.000 1.111 112 L CA 0.080 54.830 54.840 -0.151 0.000 0.909 112 L CB 0.418 42.264 42.059 -0.355 0.000 1.277 112 L HN 0.683 nan 8.230 nan 0.000 0.433 113 D N 0.840 121.186 120.400 -0.091 0.000 2.249 113 D HA -0.105 4.608 4.640 0.123 0.000 0.205 113 D C -0.107 175.921 176.300 -0.454 0.000 0.962 113 D CA 0.856 54.712 54.000 -0.240 0.000 0.860 113 D CB 0.012 40.617 40.800 -0.325 0.000 0.955 113 D HN 0.225 nan 8.370 nan 0.000 0.505 114 Y N -1.587 118.745 120.300 0.053 0.000 2.457 114 Y HA 0.460 5.084 4.550 0.123 0.000 0.343 114 Y C -1.005 174.989 175.900 0.157 0.000 0.994 114 Y CA -1.284 56.893 58.100 0.129 0.000 1.031 114 Y CB 1.479 39.904 38.460 -0.059 0.000 1.246 114 Y HN -0.222 nan 8.280 nan 0.000 0.449 115 W N 0.706 122.059 121.300 0.089 0.000 2.799 115 W HA 0.748 5.481 4.660 0.122 0.000 0.349 115 W C 0.348 176.926 176.519 0.098 0.000 1.100 115 W CA -1.298 56.076 57.345 0.048 0.000 1.174 115 W CB 1.273 30.707 29.460 -0.044 0.000 1.427 115 W HN 0.678 nan 8.180 nan 0.000 0.547 116 G N -0.059 108.967 108.800 0.378 0.000 2.525 116 G HA2 0.241 4.275 3.960 0.123 0.000 0.287 116 G HA3 0.241 4.275 3.960 0.123 0.000 0.287 116 G C 0.081 175.220 174.900 0.399 0.000 1.350 116 G CA -0.350 44.937 45.100 0.312 0.000 1.039 116 G HN 0.550 nan 8.290 nan 0.000 0.513 117 Q N -1.132 118.860 119.800 0.320 0.000 2.339 117 Q HA 0.307 4.721 4.340 0.123 0.000 0.205 117 Q C 0.951 177.162 176.000 0.352 0.000 0.925 117 Q CA 0.702 56.697 55.803 0.319 0.000 0.898 117 Q CB 0.468 29.321 28.738 0.192 0.000 1.013 117 Q HN 0.952 nan 8.270 nan 0.000 0.504 118 G N 0.433 109.385 108.800 0.253 0.000 2.640 118 G HA2 -0.126 3.908 3.960 0.123 0.000 0.686 118 G HA3 -0.126 3.908 3.960 0.123 0.000 0.686 118 G C -0.956 173.980 174.900 0.059 0.000 1.229 118 G CA -0.392 44.717 45.100 0.016 0.000 0.796 118 G HN -0.017 nan 8.290 nan 0.000 0.654 119 T N 0.669 115.269 114.554 0.077 0.000 2.861 119 T HA 0.649 5.073 4.350 0.123 0.000 0.287 119 T C 0.121 174.842 174.700 0.036 0.000 1.003 119 T CA -0.396 61.743 62.100 0.064 0.000 0.977 119 T CB 1.342 70.260 68.868 0.083 0.000 0.996 119 T HN 0.966 nan 8.240 nan 0.000 0.448 120 M N 5.085 124.690 119.600 0.008 0.000 2.180 120 M HA 0.577 5.131 4.480 0.123 0.000 0.358 120 M C -1.318 174.965 176.300 -0.028 0.000 1.233 120 M CA -0.234 55.072 55.300 0.011 0.000 1.114 120 M CB 0.811 33.411 32.600 0.001 0.000 1.594 120 M HN 0.385 nan 8.290 nan 0.000 0.467 121 V N 4.491 124.401 119.914 -0.006 0.000 2.448 121 V HA 0.556 4.750 4.120 0.123 0.000 0.295 121 V C -0.449 175.663 176.094 0.030 0.000 1.025 121 V CA -0.656 61.600 62.300 -0.074 0.000 0.859 121 V CB 1.833 33.487 31.823 -0.282 0.000 0.988 121 V HN 0.881 nan 8.190 nan 0.000 0.431 122 T N 4.381 118.956 114.554 0.035 0.000 2.792 122 T HA 0.582 5.006 4.350 0.123 0.000 0.280 122 T C -0.447 174.333 174.700 0.133 0.000 0.990 122 T CA -0.420 61.744 62.100 0.107 0.000 0.960 122 T CB 1.607 70.534 68.868 0.097 0.000 0.939 122 T HN 0.332 nan 8.240 nan 0.000 0.439 123 V N 3.033 123.036 119.914 0.148 0.000 2.350 123 V HA 0.788 4.982 4.120 0.123 0.000 0.285 123 V C -0.036 176.141 176.094 0.139 0.000 1.014 123 V CA -0.449 61.927 62.300 0.127 0.000 0.831 123 V CB 1.238 33.119 31.823 0.096 0.000 1.000 123 V HN 0.934 nan 8.190 nan 0.000 0.433 124 S N 2.650 118.436 115.700 0.142 0.000 2.565 124 S HA 0.464 5.008 4.470 0.123 0.000 0.269 124 S C 0.591 175.184 174.600 -0.011 0.000 1.153 124 S CA 0.215 58.446 58.200 0.052 0.000 0.835 124 S CB 2.229 65.469 63.200 0.067 0.000 1.122 124 S HN 0.952 nan 8.310 nan 0.000 0.462 125 S N 1.538 117.174 115.700 -0.106 0.000 2.540 125 S HA 0.511 5.055 4.470 0.123 0.000 0.218 125 S C 0.755 175.242 174.600 -0.187 0.000 0.977 125 S CA 0.286 58.431 58.200 -0.092 0.000 0.918 125 S CB -0.063 63.093 63.200 -0.073 0.000 0.806 125 S HN 1.138 nan 8.310 nan 0.000 0.496 126 A N 1.543 124.104 122.820 -0.431 0.000 2.445 126 A HA 0.612 5.006 4.320 0.123 0.000 0.242 126 A C 0.444 177.743 177.584 -0.475 0.000 1.075 126 A CA -0.226 51.428 52.037 -0.639 0.000 0.777 126 A CB 0.252 18.537 19.000 -1.191 0.000 1.013 126 A HN 0.368 nan 8.150 nan 0.000 0.493 127 S N 0.103 115.702 115.700 -0.168 0.000 2.616 127 S HA 0.515 5.059 4.470 0.123 0.000 0.277 127 S C -0.164 174.696 174.600 0.433 0.000 1.234 127 S CA -0.274 58.024 58.200 0.163 0.000 1.028 127 S CB 0.187 63.459 63.200 0.120 0.000 0.988 127 S HN 0.437 nan 8.310 nan 0.000 0.522 128 F N 2.270 122.419 119.950 0.332 0.000 2.602 128 F HA 0.230 4.837 4.527 0.134 0.000 0.367 128 F C 0.647 176.622 175.800 0.293 0.000 1.126 128 F CA 0.488 58.719 58.000 0.385 0.000 1.321 128 F CB 0.538 39.668 39.000 0.217 0.000 1.094 128 F HN 0.337 nan 8.300 nan 0.000 0.594 129 K N 2.267 122.922 120.400 0.426 0.000 2.570 129 K HA 0.464 4.858 4.320 0.123 0.000 0.256 129 K C -0.850 175.958 176.600 0.347 0.000 0.939 129 K CA -0.475 56.006 56.287 0.323 0.000 0.833 129 K CB 1.445 34.098 32.500 0.256 0.000 1.318 129 K HN 0.606 nan 8.250 nan 0.000 0.433 130 G N 3.625 112.592 108.800 0.278 0.000 2.448 130 G HA2 0.490 4.524 3.960 0.123 0.000 0.285 130 G HA3 0.490 4.524 3.960 0.123 0.000 0.285 130 G C -2.371 172.607 174.900 0.130 0.000 1.176 130 G CA -1.339 43.921 45.100 0.266 0.000 0.852 130 G HN 0.531 nan 8.290 nan 0.000 0.530 131 P HA 0.236 nan 4.420 nan 0.000 0.277 131 P C -0.381 176.871 177.300 -0.080 0.000 1.240 131 P CA -0.330 62.770 63.100 0.001 0.000 0.798 131 P CB 1.605 33.252 31.700 -0.090 0.000 0.979 132 S N 0.428 116.038 115.700 -0.150 0.000 2.508 132 S HA 0.363 4.907 4.470 0.123 0.000 0.284 132 S C -0.211 173.999 174.600 -0.650 0.000 1.192 132 S CA -0.558 57.414 58.200 -0.380 0.000 1.070 132 S CB 0.476 63.463 63.200 -0.355 0.000 1.004 132 S HN 0.185 nan 8.310 nan 0.000 0.493 133 V N 5.469 124.988 119.914 -0.658 0.000 2.334 133 V HA 0.492 4.686 4.120 0.123 0.000 0.281 133 V C -0.963 174.800 176.094 -0.552 0.000 1.016 133 V CA -0.579 61.420 62.300 -0.501 0.000 0.832 133 V CB 0.212 31.880 31.823 -0.258 0.000 0.999 133 V HN 0.683 nan 8.190 nan 0.000 0.439 134 F N 6.236 126.209 119.950 0.038 0.000 2.483 134 F HA 0.709 5.304 4.527 0.114 0.000 0.329 134 F C -2.065 173.771 175.800 0.061 0.000 1.064 134 F CA -2.914 55.113 58.000 0.045 0.000 0.986 134 F CB 1.475 40.502 39.000 0.044 0.000 1.218 134 F HN 0.258 nan 8.300 nan 0.000 0.484 135 P HA 0.369 nan 4.420 nan 0.000 0.290 135 P C -1.167 176.241 177.300 0.180 0.000 1.275 135 P CA -0.357 62.861 63.100 0.197 0.000 0.841 135 P CB 1.680 33.478 31.700 0.164 0.000 1.042 136 L N 2.086 123.412 121.223 0.170 0.000 2.297 136 L HA 0.495 4.909 4.340 0.123 0.000 0.277 136 L C 0.790 177.718 176.870 0.096 0.000 1.040 136 L CA -0.749 54.165 54.840 0.124 0.000 0.867 136 L CB 0.810 42.948 42.059 0.131 0.000 1.244 136 L HN 0.361 nan 8.230 nan 0.000 0.433 137 A N 5.431 128.296 122.820 0.076 0.000 2.371 137 A HA 0.625 5.019 4.320 0.123 0.000 0.257 137 A C -2.104 175.496 177.584 0.026 0.000 1.089 137 A CA -1.085 50.986 52.037 0.057 0.000 0.794 137 A CB -0.083 18.952 19.000 0.059 0.000 1.029 137 A HN 0.464 nan 8.150 nan 0.000 0.488 138 P HA 0.109 nan 4.420 nan 0.000 0.276 138 P C 0.429 177.727 177.300 -0.003 0.000 1.235 138 P CA 0.077 63.169 63.100 -0.013 0.000 0.772 138 P CB 0.988 32.659 31.700 -0.049 0.000 0.871 148 A N 0.421 123.206 122.820 -0.059 0.000 2.413 148 A HA 1.021 5.415 4.320 0.123 0.000 0.307 148 A C -0.179 177.338 177.584 -0.111 0.000 1.087 148 A CA -0.530 51.462 52.037 -0.074 0.000 0.750 148 A CB 1.461 20.413 19.000 -0.080 0.000 1.296 148 A HN 1.977 nan 8.150 nan 0.000 0.423 149 A N 0.611 123.373 122.820 -0.097 0.000 2.350 149 A HA 0.838 5.231 4.320 0.123 0.000 0.324 149 A C -0.685 176.821 177.584 -0.130 0.000 1.118 149 A CA -0.393 51.578 52.037 -0.109 0.000 0.783 149 A CB 0.623 19.597 19.000 -0.043 0.000 1.236 149 A HN 2.113 nan 8.150 nan 0.000 0.457 150 L N -0.604 120.504 121.223 -0.192 0.000 2.568 150 L HA 1.075 5.489 4.340 0.123 0.000 0.257 150 L C -0.116 176.674 176.870 -0.133 0.000 1.024 150 L CA 0.041 54.784 54.840 -0.161 0.000 0.854 150 L CB 1.587 43.486 42.059 -0.267 0.000 1.460 150 L HN 1.415 nan 8.230 nan 0.000 0.409 151 G N -1.021 107.826 108.800 0.079 0.000 2.428 151 G HA2 0.551 4.585 3.960 0.123 0.000 0.304 151 G HA3 0.551 4.585 3.960 0.123 0.000 0.304 151 G C -2.015 173.165 174.900 0.467 0.000 1.303 151 G CA -0.347 44.955 45.100 0.336 0.000 0.825 151 G HN 0.817 nan 8.290 nan 0.000 0.484 152 c N 0.138 119.017 118.600 0.464 0.000 2.498 152 c HA 0.726 5.370 4.570 0.123 0.000 0.316 152 c C -0.011 174.191 174.090 0.186 0.000 1.209 152 c CA -0.539 55.933 56.329 0.238 0.000 1.518 152 c CB 0.814 43.351 42.510 0.045 0.000 2.147 152 c HN 0.678 nan 8.230 nan 0.000 0.483 153 L N 4.163 125.482 121.223 0.161 0.000 2.255 153 L HA 0.506 4.920 4.340 0.123 0.000 0.289 153 L C -0.741 176.178 176.870 0.082 0.000 1.046 153 L CA -0.095 54.847 54.840 0.170 0.000 0.816 153 L CB 1.021 43.236 42.059 0.260 0.000 1.197 153 L HN 0.515 nan 8.230 nan 0.000 0.427 154 V N 6.029 125.992 119.914 0.082 0.000 2.304 154 V HA 0.277 4.471 4.120 0.123 0.000 0.262 154 V C 0.288 176.475 176.094 0.154 0.000 1.061 154 V CA -0.492 61.822 62.300 0.025 0.000 0.872 154 V CB 0.875 32.682 31.823 -0.026 0.000 1.077 154 V HN 0.630 nan 8.190 nan 0.000 0.480 155 K N 2.868 123.323 120.400 0.091 0.000 2.182 155 K HA 0.344 4.738 4.320 0.123 0.000 0.262 155 K C -0.560 176.138 176.600 0.163 0.000 0.957 155 K CA -0.560 55.829 56.287 0.170 0.000 0.842 155 K CB 0.934 33.588 32.500 0.257 0.000 1.099 155 K HN 0.669 nan 8.250 nan 0.000 0.438 156 D N 2.391 122.871 120.400 0.133 0.000 2.956 156 D HA -0.219 4.495 4.640 0.123 0.000 0.240 156 D C -1.063 175.309 176.300 0.121 0.000 1.141 156 D CA 1.124 55.170 54.000 0.076 0.000 0.820 156 D CB -1.280 39.573 40.800 0.088 0.000 0.988 156 D HN 0.459 nan 8.370 nan 0.000 0.417 157 Y N -1.166 119.147 120.300 0.022 0.000 2.562 157 Y HA 0.815 5.375 4.550 0.016 0.000 0.343 157 Y C -0.895 175.082 175.900 0.128 0.000 1.025 157 Y CA -1.804 56.255 58.100 -0.067 0.000 1.082 157 Y CB 1.660 39.854 38.460 -0.443 0.000 1.264 157 Y HN -0.000 nan 8.280 nan 0.000 0.478 158 F N 3.751 123.762 119.950 0.101 0.000 2.639 158 F HA 0.634 5.221 4.527 0.101 0.000 0.320 158 F C -3.195 172.553 175.800 -0.087 0.000 1.128 158 F CA -1.858 56.187 58.000 0.074 0.000 1.037 158 F CB 2.241 41.245 39.000 0.008 0.000 1.288 158 F HN 0.462 nan 8.300 nan 0.000 0.463 159 P HA 0.294 nan 4.420 nan 0.000 0.336 159 P C -1.044 176.098 177.300 -0.263 0.000 1.288 159 P CA -0.257 62.183 63.100 -1.101 0.000 0.766 159 P CB 1.463 32.286 31.700 -1.462 0.000 1.461 160 E N 0.164 120.116 120.200 -0.413 0.000 2.374 160 E HA 0.302 4.726 4.350 0.123 0.000 0.260 160 E C -1.792 174.728 176.600 -0.132 0.000 1.101 160 E CA -1.009 55.240 56.400 -0.251 0.000 0.907 160 E CB 0.115 29.567 29.700 -0.414 0.000 1.014 160 E HN 0.430 nan 8.360 nan 0.000 0.427 161 P HA 0.381 nan 4.420 nan 0.000 0.296 161 P C -1.127 176.161 177.300 -0.020 0.000 1.297 161 P CA -0.648 62.429 63.100 -0.039 0.000 0.947 161 P CB 1.650 33.316 31.700 -0.057 0.000 1.366 162 V N -3.252 116.572 119.914 -0.150 0.000 2.876 162 V HA 0.874 5.068 4.120 0.123 0.000 0.312 162 V C -0.379 175.625 176.094 -0.150 0.000 1.085 162 V CA -0.645 61.517 62.300 -0.231 0.000 0.945 162 V CB 1.247 32.742 31.823 -0.545 0.000 1.017 162 V HN 0.817 nan 8.190 nan 0.000 0.428 163 T N 0.402 114.880 114.554 -0.126 0.000 2.912 163 T HA 0.878 5.302 4.350 0.123 0.000 0.288 163 T C -0.674 173.954 174.700 -0.121 0.000 1.030 163 T CA -0.791 61.253 62.100 -0.093 0.000 1.020 163 T CB 1.764 70.591 68.868 -0.068 0.000 1.056 163 T HN 1.084 nan 8.240 nan 0.000 0.480 164 V N 1.137 120.989 119.914 -0.103 0.000 2.709 164 V HA 0.747 4.941 4.120 0.123 0.000 0.308 164 V C -0.231 175.777 176.094 -0.144 0.000 1.062 164 V CA -0.738 61.463 62.300 -0.165 0.000 0.901 164 V CB 2.075 33.813 31.823 -0.141 0.000 1.003 164 V HN 1.115 nan 8.190 nan 0.000 0.425 165 S N 1.764 117.318 115.700 -0.244 0.000 2.599 165 S HA 0.759 5.303 4.470 0.123 0.000 0.287 165 S C -1.861 172.561 174.600 -0.296 0.000 1.105 165 S CA -0.541 57.576 58.200 -0.138 0.000 0.899 165 S CB 1.718 64.869 63.200 -0.082 0.000 1.100 165 S HN 0.619 nan 8.310 nan 0.000 0.482 166 W N 1.708 123.016 121.300 0.013 0.000 2.656 166 W HA 0.444 5.181 4.660 0.127 0.000 0.327 166 W C 0.006 176.546 176.519 0.034 0.000 1.041 166 W CA -0.396 56.972 57.345 0.037 0.000 1.229 166 W CB 0.713 30.205 29.460 0.054 0.000 1.397 166 W HN 0.693 nan 8.180 nan 0.000 0.479 167 N N 2.053 120.904 118.700 0.252 0.000 2.705 167 N HA -0.245 4.569 4.740 0.123 0.000 0.255 167 N C 0.255 175.808 175.510 0.072 0.000 1.008 167 N CA 1.685 54.820 53.050 0.141 0.000 0.742 167 N CB -1.605 36.971 38.487 0.149 0.000 0.906 167 N HN 0.539 nan 8.380 nan 0.000 0.541 168 S N -2.824 112.895 115.700 0.031 0.000 3.445 168 S HA -0.165 4.379 4.470 0.123 0.000 0.319 168 S C 1.217 175.829 174.600 0.021 0.000 1.209 168 S CA 1.888 60.093 58.200 0.008 0.000 0.934 168 S CB -1.530 61.672 63.200 0.003 0.000 0.999 168 S HN 1.745 nan 8.310 nan 0.000 0.582 169 G N -0.807 108.023 108.800 0.050 0.000 2.131 169 G HA2 -0.005 4.029 3.960 0.123 0.000 0.223 169 G HA3 -0.005 4.029 3.960 0.123 0.000 0.223 169 G C 0.511 175.444 174.900 0.056 0.000 0.990 169 G CA 0.757 45.889 45.100 0.053 0.000 0.671 169 G HN 1.631 nan 8.290 nan 0.000 0.521 170 A N -1.165 121.696 122.820 0.068 0.000 2.140 170 A HA 0.705 5.099 4.320 0.123 0.000 0.209 170 A C 0.880 178.506 177.584 0.070 0.000 1.181 170 A CA 1.077 53.146 52.037 0.053 0.000 0.824 170 A CB 0.301 19.323 19.000 0.037 0.000 0.879 170 A HN 1.197 nan 8.150 nan 0.000 0.480 171 L N -0.328 120.967 121.223 0.121 0.000 2.264 171 L HA 0.619 5.033 4.340 0.123 0.000 0.289 171 L C 0.558 177.498 176.870 0.116 0.000 1.044 171 L CA 0.749 55.667 54.840 0.129 0.000 0.807 171 L CB 1.416 43.608 42.059 0.222 0.000 1.192 171 L HN 0.049 nan 8.230 nan 0.000 0.425 172 T N 0.945 115.527 114.554 0.047 0.000 3.074 172 T HA 0.126 4.550 4.350 0.123 0.000 0.258 172 T C 0.097 174.778 174.700 -0.033 0.000 0.891 172 T CA 0.261 62.376 62.100 0.026 0.000 0.867 172 T CB 0.227 69.109 68.868 0.023 0.000 1.261 172 T HN 0.521 nan 8.240 nan 0.000 0.537 173 S N 0.504 116.175 115.700 -0.049 0.000 2.452 173 S HA 0.507 5.051 4.470 0.123 0.000 0.284 173 S C 1.139 175.655 174.600 -0.140 0.000 1.171 173 S CA 0.625 58.776 58.200 -0.082 0.000 1.064 173 S CB 0.339 63.510 63.200 -0.049 0.000 0.967 173 S HN 0.772 nan 8.310 nan 0.000 0.484 174 G N 3.046 111.725 108.800 -0.202 0.000 2.141 174 G HA2 -0.197 3.837 3.960 0.123 0.000 0.242 174 G HA3 -0.197 3.837 3.960 0.123 0.000 0.242 174 G C -0.058 174.607 174.900 -0.392 0.000 0.982 174 G CA 0.039 44.976 45.100 -0.272 0.000 0.662 174 G HN 0.950 nan 8.290 nan 0.000 0.527 175 V N 0.620 120.307 119.914 -0.378 0.000 2.465 175 V HA 0.570 4.764 4.120 0.123 0.000 0.279 175 V C 0.216 176.059 176.094 -0.418 0.000 1.045 175 V CA -0.339 61.766 62.300 -0.324 0.000 0.938 175 V CB 1.348 33.101 31.823 -0.115 0.000 0.986 175 V HN 0.409 nan 8.190 nan 0.000 0.467 176 H N 1.642 120.652 119.070 -0.100 0.000 2.970 176 H HA 0.402 5.030 4.556 0.121 0.000 0.315 176 H C -0.393 174.792 175.328 -0.239 0.000 0.992 176 H CA -0.392 55.513 56.048 -0.239 0.000 1.363 176 H CB 1.399 30.954 29.762 -0.346 0.000 1.532 176 H HN 0.611 nan 8.280 nan 0.000 0.514 177 T N 4.478 118.989 114.554 -0.071 0.000 2.749 177 T HA 0.226 4.650 4.350 0.123 0.000 0.287 177 T C -0.130 174.490 174.700 -0.133 0.000 0.970 177 T CA -0.498 61.608 62.100 0.010 0.000 0.980 177 T CB 0.123 69.037 68.868 0.077 0.000 0.924 177 T HN 0.208 nan 8.240 nan 0.000 0.456 178 F N 3.765 123.791 119.950 0.126 0.000 2.380 178 F HA 0.400 4.998 4.527 0.118 0.000 0.325 178 F C -1.596 174.258 175.800 0.090 0.000 1.136 178 F CA -2.112 55.946 58.000 0.095 0.000 1.171 178 F CB 0.110 39.163 39.000 0.088 0.000 1.230 178 F HN 0.355 nan 8.300 nan 0.000 0.554 179 P HA 0.270 nan 4.420 nan 0.000 0.272 179 P C -1.208 176.222 177.300 0.215 0.000 1.223 179 P CA -0.349 62.863 63.100 0.187 0.000 0.784 179 P CB 0.673 32.467 31.700 0.157 0.000 0.923 180 A N 1.997 124.935 122.820 0.197 0.000 2.302 180 A HA 0.528 4.922 4.320 0.123 0.000 0.285 180 A C -0.351 177.366 177.584 0.221 0.000 1.105 180 A CA -0.357 51.821 52.037 0.235 0.000 0.816 180 A CB 0.320 19.493 19.000 0.289 0.000 1.067 180 A HN 0.358 nan 8.150 nan 0.000 0.489 181 V N 1.520 121.541 119.914 0.178 0.000 2.667 181 V HA 0.422 4.616 4.120 0.123 0.000 0.308 181 V C -0.396 175.721 176.094 0.039 0.000 1.048 181 V CA -0.709 61.658 62.300 0.111 0.000 0.928 181 V CB 1.454 33.307 31.823 0.050 0.000 1.004 181 V HN 0.787 nan 8.190 nan 0.000 0.444 182 L N 4.001 125.187 121.223 -0.061 0.000 2.257 182 L HA 0.459 4.873 4.340 0.123 0.000 0.290 182 L C 0.211 176.958 176.870 -0.206 0.000 1.044 182 L CA 0.433 55.082 54.840 -0.320 0.000 0.810 182 L CB 0.873 42.729 42.059 -0.339 0.000 1.193 182 L HN 0.776 nan 8.230 nan 0.000 0.425 183 Q N 2.180 121.846 119.800 -0.223 0.000 2.316 183 Q HA 0.270 4.683 4.340 0.123 0.000 0.215 183 Q C 1.239 177.157 176.000 -0.137 0.000 1.020 183 Q CA 0.094 55.814 55.803 -0.138 0.000 0.970 183 Q CB 0.486 29.158 28.738 -0.110 0.000 1.187 183 Q HN 0.779 nan 8.270 nan 0.000 0.546 184 S N -0.065 115.579 115.700 -0.093 0.000 2.419 184 S HA -0.202 4.342 4.470 0.123 0.000 0.235 184 S C 1.862 176.406 174.600 -0.093 0.000 1.019 184 S CA 1.395 59.546 58.200 -0.081 0.000 0.982 184 S CB -0.444 62.722 63.200 -0.057 0.000 0.789 184 S HN 0.681 nan 8.310 nan 0.000 0.490 185 S N 1.106 116.745 115.700 -0.101 0.000 2.423 185 S HA 0.314 4.858 4.470 0.123 0.000 0.231 185 S C 1.803 176.313 174.600 -0.149 0.000 1.014 185 S CA 0.725 58.862 58.200 -0.104 0.000 0.965 185 S CB -0.709 62.441 63.200 -0.085 0.000 0.785 185 S HN 1.186 nan 8.310 nan 0.000 0.495 186 G N 0.395 109.076 108.800 -0.197 0.000 2.184 186 G HA2 -0.159 3.874 3.960 0.123 0.000 0.206 186 G HA3 -0.159 3.874 3.960 0.123 0.000 0.206 186 G C -0.117 174.592 174.900 -0.318 0.000 0.995 186 G CA -0.038 44.906 45.100 -0.261 0.000 0.651 186 G HN 0.477 nan 8.290 nan 0.000 0.511 187 L N 0.303 121.365 121.223 -0.269 0.000 2.360 187 L HA 0.706 5.120 4.340 0.123 0.000 0.271 187 L C 0.495 177.113 176.870 -0.419 0.000 1.057 187 L CA -1.414 53.288 54.840 -0.231 0.000 0.803 187 L CB 0.860 42.855 42.059 -0.106 0.000 1.207 187 L HN 0.097 nan 8.230 nan 0.000 0.445 188 Y N 0.077 120.113 120.300 -0.440 0.000 2.432 188 Y HA 0.498 5.105 4.550 0.096 0.000 0.322 188 Y C 0.450 176.011 175.900 -0.565 0.000 1.246 188 Y CA -0.186 57.528 58.100 -0.643 0.000 1.268 188 Y CB 1.912 39.658 38.460 -1.190 0.000 1.276 188 Y HN 0.432 nan 8.280 nan 0.000 0.499 189 S N 1.328 116.996 115.700 -0.053 0.000 2.537 189 S HA 0.783 5.327 4.470 0.123 0.000 0.270 189 S C -1.888 172.857 174.600 0.242 0.000 1.142 189 S CA -0.641 57.646 58.200 0.145 0.000 0.870 189 S CB 0.991 64.242 63.200 0.085 0.000 1.112 189 S HN 0.548 nan 8.310 nan 0.000 0.466 190 L N 0.249 121.644 121.223 0.287 0.000 2.765 190 L HA 0.936 5.350 4.340 0.123 0.000 0.263 190 L C -0.917 176.081 176.870 0.213 0.000 1.068 190 L CA -0.473 54.516 54.840 0.249 0.000 0.903 190 L CB 1.374 43.604 42.059 0.285 0.000 1.512 190 L HN 0.435 nan 8.230 nan 0.000 0.404 191 S N -0.149 115.705 115.700 0.256 0.000 2.542 191 S HA 0.843 5.387 4.470 0.123 0.000 0.293 191 S C -1.087 173.759 174.600 0.410 0.000 1.089 191 S CA -0.568 57.807 58.200 0.291 0.000 0.961 191 S CB 1.705 65.043 63.200 0.229 0.000 1.062 191 S HN 0.823 nan 8.310 nan 0.000 0.483 192 S N 1.722 117.658 115.700 0.394 0.000 2.594 192 S HA 0.740 5.284 4.470 0.123 0.000 0.296 192 S C -0.746 174.171 174.600 0.528 0.000 1.124 192 S CA -0.568 57.912 58.200 0.467 0.000 1.011 192 S CB 0.549 64.024 63.200 0.457 0.000 1.016 192 S HN 0.704 nan 8.310 nan 0.000 0.485 193 V N 2.224 122.355 119.914 0.362 0.000 3.126 193 V HA 1.020 5.214 4.120 0.123 0.000 0.314 193 V C -0.613 175.381 176.094 -0.167 0.000 1.138 193 V CA -0.768 61.610 62.300 0.131 0.000 1.034 193 V CB 1.585 33.538 31.823 0.215 0.000 1.075 193 V HN 0.757 nan 8.190 nan 0.000 0.442 194 V N 1.447 121.128 119.914 -0.388 0.000 2.891 194 V HA 0.738 4.932 4.120 0.123 0.000 0.304 194 V C -0.263 175.615 176.094 -0.360 0.000 1.171 194 V CA 0.493 62.501 62.300 -0.487 0.000 0.943 194 V CB 2.464 33.765 31.823 -0.870 0.000 1.037 194 V HN 1.440 nan 8.190 nan 0.000 0.427 195 T N 4.173 118.578 114.554 -0.249 0.000 2.837 195 T HA 0.803 5.227 4.350 0.123 0.000 0.285 195 T C -0.262 174.327 174.700 -0.185 0.000 0.984 195 T CA -0.183 61.811 62.100 -0.176 0.000 1.049 195 T CB 1.302 70.115 68.868 -0.091 0.000 0.947 195 T HN 1.691 nan 8.240 nan 0.000 0.472 196 V N -1.094 118.715 119.914 -0.175 0.000 3.114 196 V HA 0.812 5.006 4.120 0.123 0.000 0.308 196 V C -3.121 172.931 176.094 -0.070 0.000 1.168 196 V CA -3.179 59.044 62.300 -0.128 0.000 1.015 196 V CB 2.061 33.765 31.823 -0.199 0.000 1.050 196 V HN 0.692 nan 8.190 nan 0.000 0.433 197 P HA 0.230 nan 4.420 nan 0.000 0.276 197 P C 0.693 177.997 177.300 0.006 0.000 1.235 197 P CA 0.106 63.203 63.100 -0.005 0.000 0.772 197 P CB 1.393 33.099 31.700 0.010 0.000 0.871 198 S N 1.264 116.962 115.700 -0.003 0.000 2.507 198 S HA -0.146 4.398 4.470 0.123 0.000 0.235 198 S C 1.947 176.560 174.600 0.021 0.000 0.988 198 S CA 1.035 59.237 58.200 0.004 0.000 0.944 198 S CB -0.852 62.346 63.200 -0.003 0.000 0.762 198 S HN 0.631 nan 8.310 nan 0.000 0.526 199 S N 3.070 118.784 115.700 0.022 0.000 2.344 199 S HA -0.120 4.424 4.470 0.123 0.000 0.217 199 S C 1.392 176.016 174.600 0.040 0.000 1.033 199 S CA 0.975 59.190 58.200 0.025 0.000 1.017 199 S CB -1.168 62.044 63.200 0.020 0.000 0.941 199 S HN 0.725 nan 8.310 nan 0.000 0.430 200 S N 0.449 116.183 115.700 0.057 0.000 2.598 200 S HA 0.389 4.933 4.470 0.123 0.000 0.256 200 S C 0.823 175.492 174.600 0.115 0.000 1.350 200 S CA 0.235 58.488 58.200 0.088 0.000 0.984 200 S CB 0.677 63.961 63.200 0.139 0.000 0.930 200 S HN 0.961 nan 8.310 nan 0.000 0.577 201 L N -1.112 120.216 121.223 0.174 0.000 1.746 201 L HA -0.069 4.345 4.340 0.123 0.000 0.501 201 L C 1.394 178.345 176.870 0.135 0.000 0.736 201 L CA 0.801 55.748 54.840 0.179 0.000 2.975 201 L CB -1.525 40.585 42.059 0.085 0.000 0.864 201 L HN 0.839 nan 8.230 nan 0.000 0.702 202 G N -0.788 108.062 108.800 0.082 0.000 3.337 202 G HA2 0.325 4.359 3.960 0.123 0.000 0.246 202 G HA3 0.325 4.359 3.960 0.123 0.000 0.246 202 G C 0.848 175.773 174.900 0.042 0.000 1.131 202 G CA 0.991 46.126 45.100 0.058 0.000 0.773 202 G HN 0.392 nan 8.290 nan 0.000 0.544 203 T N -0.557 114.023 114.554 0.043 0.000 3.286 203 T HA 0.131 4.555 4.350 0.123 0.000 0.237 203 T C 0.845 175.519 174.700 -0.043 0.000 0.969 203 T CA -0.015 62.089 62.100 0.007 0.000 1.298 203 T CB -0.014 68.860 68.868 0.010 0.000 1.053 203 T HN 0.218 nan 8.240 nan 0.000 0.402 204 Q N 2.147 121.894 119.800 -0.088 0.000 2.293 204 Q HA 0.350 4.763 4.340 0.123 0.000 0.251 204 Q C -0.961 174.783 176.000 -0.427 0.000 0.930 204 Q CA 0.293 55.914 55.803 -0.303 0.000 0.893 204 Q CB 0.763 29.222 28.738 -0.464 0.000 1.215 204 Q HN 0.143 nan 8.270 nan 0.000 0.425 205 T N 4.703 119.026 114.554 -0.385 0.000 2.771 205 T HA 0.373 4.796 4.350 0.123 0.000 0.291 205 T C -1.209 173.278 174.700 -0.355 0.000 0.954 205 T CA -0.012 61.948 62.100 -0.234 0.000 1.045 205 T CB 0.085 68.897 68.868 -0.094 0.000 0.917 205 T HN 0.400 nan 8.240 nan 0.000 0.484 206 Y N 3.028 123.394 120.300 0.111 0.000 2.335 206 Y HA 0.635 5.259 4.550 0.122 0.000 0.338 206 Y C 0.204 176.261 175.900 0.261 0.000 0.977 206 Y CA -1.076 57.143 58.100 0.200 0.000 1.114 206 Y CB 1.043 39.610 38.460 0.178 0.000 1.182 206 Y HN 0.446 nan 8.280 nan 0.000 0.463 207 I N 3.788 124.613 120.570 0.425 0.000 2.534 207 I HA 0.322 4.566 4.170 0.123 0.000 0.288 207 I C -0.816 175.274 176.117 -0.045 0.000 1.077 207 I CA -0.879 60.534 61.300 0.189 0.000 1.051 207 I CB 1.454 39.498 38.000 0.072 0.000 1.234 207 I HN 0.680 nan 8.210 nan 0.000 0.425 208 c N 2.880 121.194 118.600 -0.477 0.000 2.388 208 c HA 0.584 5.228 4.570 0.123 0.000 0.362 208 c C -0.099 173.675 174.090 -0.526 0.000 1.266 208 c CA -0.736 54.939 56.329 -1.090 0.000 2.028 208 c CB -0.474 41.136 42.510 -1.501 0.000 2.440 208 c HN 0.812 nan 8.230 nan 0.000 0.547 209 N N 2.110 120.535 118.700 -0.458 0.000 2.511 209 N HA 0.522 5.336 4.740 0.123 0.000 0.249 209 N C -0.914 174.448 175.510 -0.248 0.000 0.971 209 N CA -0.487 52.406 53.050 -0.262 0.000 0.938 209 N CB 1.599 39.982 38.487 -0.173 0.000 1.131 209 N HN 0.641 nan 8.380 nan 0.000 0.505 210 V N 1.961 121.746 119.914 -0.215 0.000 2.439 210 V HA 0.348 4.542 4.120 0.123 0.000 0.282 210 V C -0.068 175.945 176.094 -0.136 0.000 1.039 210 V CA -0.715 61.471 62.300 -0.190 0.000 0.913 210 V CB 1.162 32.865 31.823 -0.199 0.000 0.983 210 V HN 0.666 nan 8.190 nan 0.000 0.460 211 N N 1.708 120.334 118.700 -0.123 0.000 2.491 211 N HA 0.299 5.113 4.740 0.123 0.000 0.274 211 N C -0.833 174.643 175.510 -0.057 0.000 1.023 211 N CA -0.467 52.533 53.050 -0.083 0.000 0.902 211 N CB 0.845 39.286 38.487 -0.077 0.000 1.267 211 N HN 0.848 nan 8.380 nan 0.000 0.503 212 H N 3.380 122.354 119.070 -0.159 0.000 2.632 212 H HA 0.186 4.839 4.556 0.162 0.000 0.258 212 H C 0.582 175.853 175.328 -0.094 0.000 1.278 212 H CA -0.287 55.657 56.048 -0.173 0.000 1.352 212 H CB 0.780 30.432 29.762 -0.184 0.000 1.418 212 H HN 0.550 nan 8.280 nan 0.000 0.513 213 K N 3.400 123.676 120.400 -0.206 0.000 2.063 213 K HA -0.065 4.329 4.320 0.123 0.000 0.208 213 K C -0.937 175.511 176.600 -0.253 0.000 1.048 213 K CA 1.205 57.379 56.287 -0.189 0.000 0.928 213 K CB -0.294 32.137 32.500 -0.115 0.000 0.713 213 K HN 0.461 nan 8.250 nan 0.000 0.442 214 P HA -0.152 nan 4.420 nan 0.000 0.217 214 P C 0.648 177.909 177.300 -0.066 0.000 1.148 214 P CA 1.539 64.497 63.100 -0.236 0.000 0.828 214 P CB 0.121 31.579 31.700 -0.404 0.000 0.783 215 S N -3.093 112.434 115.700 -0.288 0.000 2.568 215 S HA 0.136 4.680 4.470 0.123 0.000 0.232 215 S C 0.735 175.327 174.600 -0.013 0.000 0.975 215 S CA -0.380 57.818 58.200 -0.003 0.000 0.949 215 S CB -1.106 62.156 63.200 0.104 0.000 0.829 215 S HN 0.155 nan 8.310 nan 0.000 0.479 216 N N 0.800 119.461 118.700 -0.065 0.000 2.725 216 N HA -0.143 4.671 4.740 0.123 0.000 0.249 216 N C -1.161 174.336 175.510 -0.021 0.000 1.103 216 N CA 0.927 53.954 53.050 -0.038 0.000 0.707 216 N CB -1.097 37.380 38.487 -0.017 0.000 1.043 216 N HN 0.493 nan 8.380 nan 0.000 0.553 217 T N 0.993 115.535 114.554 -0.019 0.000 2.867 217 T HA 0.451 4.875 4.350 0.123 0.000 0.282 217 T C -0.036 174.658 174.700 -0.010 0.000 1.000 217 T CA -0.195 61.913 62.100 0.013 0.000 1.042 217 T CB 2.253 71.165 68.868 0.074 0.000 0.973 217 T HN 0.139 nan 8.240 nan 0.000 0.465 218 K N 2.195 122.582 120.400 -0.022 0.000 2.541 218 K HA 0.637 5.031 4.320 0.123 0.000 0.250 218 K C -1.646 174.921 176.600 -0.054 0.000 0.950 218 K CA -0.484 55.777 56.287 -0.043 0.000 0.805 218 K CB 1.311 33.787 32.500 -0.040 0.000 1.166 218 K HN 0.379 nan 8.250 nan 0.000 0.430 219 V N 2.934 122.800 119.914 -0.080 0.000 2.588 219 V HA 0.491 4.685 4.120 0.123 0.000 0.304 219 V C -1.029 174.998 176.094 -0.111 0.000 1.042 219 V CA -0.952 61.294 62.300 -0.090 0.000 0.877 219 V CB 2.083 33.841 31.823 -0.108 0.000 0.996 219 V HN 0.700 nan 8.190 nan 0.000 0.425 220 D N 3.213 123.558 120.400 -0.092 0.000 2.391 220 D HA 0.607 5.321 4.640 0.123 0.000 0.245 220 D C -0.622 175.630 176.300 -0.080 0.000 1.069 220 D CA -0.497 53.444 54.000 -0.097 0.000 0.831 220 D CB 2.490 43.250 40.800 -0.066 0.000 1.204 220 D HN 0.534 nan 8.370 nan 0.000 0.503 221 K N 1.615 121.958 120.400 -0.095 0.000 2.541 221 K HA 0.248 4.641 4.320 0.123 0.000 0.250 221 K C -0.936 175.667 176.600 0.006 0.000 0.950 221 K CA -0.768 55.491 56.287 -0.045 0.000 0.805 221 K CB 1.459 33.922 32.500 -0.063 0.000 1.166 221 K HN 0.105 nan 8.250 nan 0.000 0.430 222 K N 3.383 123.813 120.400 0.049 0.000 2.322 222 K HA 0.283 4.677 4.320 0.123 0.000 0.283 222 K C -0.983 175.704 176.600 0.145 0.000 1.042 222 K CA -0.549 55.801 56.287 0.105 0.000 0.958 222 K CB 0.736 33.285 32.500 0.082 0.000 0.984 222 K HN 0.413 nan 8.250 nan 0.000 0.473 223 V N 4.546 124.597 119.914 0.227 0.000 2.347 223 V HA 0.270 4.463 4.120 0.123 0.000 0.280 223 V C -0.328 175.892 176.094 0.211 0.000 1.021 223 V CA -0.629 61.811 62.300 0.233 0.000 0.847 223 V CB 1.007 33.030 31.823 0.333 0.000 0.990 223 V HN 0.849 nan 8.190 nan 0.000 0.444 224 E N 5.436 125.725 120.200 0.149 0.000 2.256 224 E HA 0.638 5.062 4.350 0.123 0.000 0.267 224 E C -2.537 174.119 176.600 0.094 0.000 0.892 224 E CA -1.745 54.730 56.400 0.126 0.000 0.775 224 E CB 2.431 32.192 29.700 0.101 0.000 1.207 224 E HN 0.492 nan 8.360 nan 0.000 0.420 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.136 63.100 0.060 0.000 0.800 225 P CB 0.000 31.735 31.700 0.058 0.000 0.726