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 1x10_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MALEAVKVAI DATA SEQUENCE EVALEELL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 K N 2.134 122.568 120.400 0.057 0.000 2.378 2 K HA 0.869 5.188 4.320 -0.001 0.000 0.252 2 K C -1.073 175.581 176.600 0.090 0.000 0.931 2 K CA -0.857 55.510 56.287 0.134 0.000 0.794 2 K CB 3.248 35.810 32.500 0.103 0.000 1.181 2 K HN 0.415 nan 8.250 nan 0.000 0.425 3 V N 3.543 123.549 119.914 0.154 0.000 2.540 3 V HA 0.367 4.487 4.120 -0.001 0.000 0.302 3 V C -1.007 175.157 176.094 0.117 0.000 1.035 3 V CA -0.990 61.354 62.300 0.073 0.000 0.873 3 V CB 1.661 33.500 31.823 0.026 0.000 0.992 3 V HN 0.556 nan 8.190 nan 0.000 0.428 4 L N 6.558 127.780 121.223 -0.002 0.000 2.313 4 L HA 0.770 5.109 4.340 -0.001 0.000 0.283 4 L C -0.676 176.119 176.870 -0.125 0.000 1.013 4 L CA 0.061 54.886 54.840 -0.025 0.000 0.816 4 L CB 1.690 43.696 42.059 -0.089 0.000 1.236 4 L HN 0.435 nan 8.230 nan 0.000 0.419 5 V N 3.876 123.737 119.914 -0.088 0.000 2.495 5 V HA 0.711 4.830 4.120 -0.001 0.000 0.298 5 V C 0.105 176.120 176.094 -0.131 0.000 1.031 5 V CA -0.197 62.010 62.300 -0.154 0.000 0.871 5 V CB 1.922 33.680 31.823 -0.107 0.000 0.988 5 V HN 0.920 nan 8.190 nan 0.000 0.432 6 T N 1.400 115.846 114.554 -0.181 0.000 2.924 6 T HA 0.915 5.264 4.350 -0.001 0.000 0.291 6 T C -0.061 174.507 174.700 -0.219 0.000 1.045 6 T CA -0.323 61.684 62.100 -0.154 0.000 1.015 6 T CB 2.146 70.958 68.868 -0.094 0.000 1.103 6 T HN 0.988 nan 8.240 nan 0.000 0.496 7 G N 0.120 108.788 108.800 -0.221 0.000 2.798 7 G HA2 0.726 4.685 3.960 -0.001 0.000 0.286 7 G HA3 0.726 4.685 3.960 -0.001 0.000 0.286 7 G C -1.839 172.912 174.900 -0.248 0.000 1.389 7 G CA -1.070 43.935 45.100 -0.158 0.000 0.894 7 G HN 0.641 nan 8.290 nan 0.000 0.488 8 F N 0.012 120.019 119.950 0.095 0.000 2.579 8 F HA 0.413 4.940 4.527 -0.001 0.000 0.324 8 F C 0.815 176.695 175.800 0.133 0.000 1.058 8 F CA -0.808 57.251 58.000 0.097 0.000 0.944 8 F CB 2.180 41.234 39.000 0.090 0.000 1.245 8 F HN 0.679 nan 8.300 nan 0.000 0.477 9 E N 1.689 122.106 120.200 0.361 0.000 2.376 9 E HA 0.355 4.704 4.350 -0.001 0.000 0.254 9 E C -2.736 174.059 176.600 0.326 0.000 1.213 9 E CA -1.901 54.653 56.400 0.257 0.000 0.945 9 E CB -0.048 29.765 29.700 0.188 0.000 1.057 9 E HN 0.139 nan 8.360 nan 0.000 0.479 10 P HA 0.089 nan 4.420 nan 0.000 0.269 10 P C -1.060 176.421 177.300 0.302 0.000 1.215 10 P CA 0.188 63.417 63.100 0.216 0.000 0.780 10 P CB 0.147 31.910 31.700 0.106 0.000 0.898 11 F N -2.942 117.058 119.950 0.083 0.000 2.741 11 F HA 0.640 5.167 4.527 -0.001 0.000 0.313 11 F C 0.695 176.540 175.800 0.073 0.000 1.153 11 F CA -0.582 57.461 58.000 0.073 0.000 0.931 11 F CB 0.424 39.468 39.000 0.073 0.000 1.335 11 F HN 0.538 nan 8.300 nan 0.000 0.460 12 G N 0.285 109.162 108.800 0.129 0.000 2.258 12 G HA2 0.223 4.182 3.960 -0.001 0.000 0.274 12 G HA3 0.223 4.182 3.960 -0.001 0.000 0.274 12 G C 1.267 176.124 174.900 -0.072 0.000 1.021 12 G CA 1.239 46.339 45.100 -0.001 0.000 0.798 12 G HN 2.759 nan 8.290 nan 0.000 0.507 13 G N -1.786 106.990 108.800 -0.040 0.000 2.217 13 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.246 13 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.246 13 G C 0.258 175.123 174.900 -0.058 0.000 0.990 13 G CA 0.713 45.792 45.100 -0.036 0.000 0.627 13 G HN 0.912 nan 8.290 nan 0.000 0.522 14 E N 0.463 120.595 120.200 -0.114 0.000 2.392 14 E HA 0.349 4.698 4.350 -0.001 0.000 0.264 14 E C 1.145 177.720 176.600 -0.043 0.000 1.024 14 E CA -0.037 56.307 56.400 -0.093 0.000 0.903 14 E CB 0.878 30.488 29.700 -0.150 0.000 0.963 14 E HN 0.227 nan 8.360 nan 0.000 0.432 15 K N 1.138 121.524 120.400 -0.023 0.000 2.228 15 K HA 0.129 4.448 4.320 -0.001 0.000 0.202 15 K C 0.918 177.527 176.600 0.014 0.000 1.051 15 K CA 0.530 56.814 56.287 -0.004 0.000 0.960 15 K CB -0.059 32.436 32.500 -0.009 0.000 0.743 15 K HN 0.548 nan 8.250 nan 0.000 0.458 16 I N -3.595 116.987 120.570 0.020 0.000 3.074 16 I HA 0.493 4.662 4.170 -0.001 0.000 0.310 16 I C -1.389 174.779 176.117 0.085 0.000 1.153 16 I CA -1.149 60.180 61.300 0.049 0.000 0.993 16 I CB 2.356 40.378 38.000 0.037 0.000 1.237 16 I HN -0.284 nan 8.210 nan 0.000 0.443 17 N N 3.740 122.518 118.700 0.131 0.000 2.519 17 N HA 0.397 5.136 4.740 -0.001 0.000 0.286 17 N C -2.219 173.410 175.510 0.200 0.000 1.079 17 N CA -2.074 51.098 53.050 0.203 0.000 0.878 17 N CB 2.539 41.203 38.487 0.294 0.000 1.375 17 N HN 0.462 nan 8.380 nan 0.000 0.514 18 P HA -0.139 nan 4.420 nan 0.000 0.219 18 P C 1.062 178.536 177.300 0.289 0.000 1.146 18 P CA 1.383 64.643 63.100 0.267 0.000 0.808 18 P CB 0.059 31.950 31.700 0.318 0.000 0.779 19 T N -2.780 111.920 114.554 0.244 0.000 2.995 19 T HA -0.118 4.231 4.350 -0.001 0.000 0.269 19 T C 1.886 176.677 174.700 0.152 0.000 1.091 19 T CA 0.941 63.154 62.100 0.189 0.000 1.128 19 T CB -0.665 68.320 68.868 0.195 0.000 0.891 19 T HN 0.236 nan 8.240 nan 0.000 0.492 20 E N 1.133 121.433 120.200 0.166 0.000 2.072 20 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 20 E C 2.533 179.192 176.600 0.099 0.000 0.985 20 E CA 0.653 57.124 56.400 0.117 0.000 0.801 20 E CB -0.067 29.705 29.700 0.120 0.000 0.750 20 E HN 0.484 nan 8.360 nan 0.000 0.452 21 R N 0.173 120.744 120.500 0.118 0.000 2.075 21 R HA -0.069 4.270 4.340 -0.001 0.000 0.232 21 R C 2.520 178.946 176.300 0.211 0.000 1.126 21 R CA 1.431 57.591 56.100 0.100 0.000 0.963 21 R CB -0.271 29.995 30.300 -0.057 0.000 0.858 21 R HN 0.315 nan 8.270 nan 0.000 0.435 22 I N 0.529 121.268 120.570 0.281 0.000 2.163 22 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 22 I C 2.612 178.776 176.117 0.078 0.000 1.085 22 I CA 1.390 62.798 61.300 0.180 0.000 1.347 22 I CB -0.472 37.575 38.000 0.079 0.000 1.044 22 I HN 0.214 nan 8.210 nan 0.000 0.408 23 A N 0.878 123.728 122.820 0.050 0.000 1.883 23 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 23 A C 2.320 179.916 177.584 0.020 0.000 1.186 23 A CA 1.795 53.838 52.037 0.010 0.000 0.624 23 A CB -0.498 18.498 19.000 -0.008 0.000 0.822 23 A HN 0.342 nan 8.150 nan 0.000 0.444 24 K N -0.671 119.751 120.400 0.037 0.000 2.097 24 K HA -0.126 4.194 4.320 -0.001 0.000 0.205 24 K C 1.416 178.033 176.600 0.028 0.000 1.050 24 K CA 1.350 57.653 56.287 0.028 0.000 0.938 24 K CB -0.209 32.307 32.500 0.028 0.000 0.718 24 K HN 0.365 nan 8.250 nan 0.000 0.442 25 D N 0.842 121.276 120.400 0.057 0.000 2.178 25 D HA -0.072 4.568 4.640 -0.001 0.000 0.202 25 D C 1.692 178.006 176.300 0.023 0.000 0.974 25 D CA 0.918 54.954 54.000 0.060 0.000 0.841 25 D CB 0.091 40.972 40.800 0.135 0.000 0.953 25 D HN 0.128 nan 8.370 nan 0.000 0.478 26 L N 0.136 121.364 121.223 0.009 0.000 2.446 26 L HA 0.050 4.389 4.340 -0.001 0.000 0.219 26 L C 0.551 177.395 176.870 -0.043 0.000 1.116 26 L CA -0.174 54.654 54.840 -0.021 0.000 0.844 26 L CB -0.005 42.036 42.059 -0.030 0.000 0.970 26 L HN -0.150 nan 8.230 nan 0.000 0.457 27 D N 0.516 120.895 120.400 -0.035 0.000 2.458 27 D HA 0.225 4.864 4.640 -0.001 0.000 0.243 27 D C 1.251 177.487 176.300 -0.106 0.000 1.146 27 D CA 1.364 55.327 54.000 -0.061 0.000 0.877 27 D CB 0.893 41.676 40.800 -0.028 0.000 1.176 27 D HN 0.270 nan 8.370 nan 0.000 0.461 28 G N 2.962 111.642 108.800 -0.200 0.000 2.205 28 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.261 28 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.261 28 G C 0.776 175.572 174.900 -0.173 0.000 0.980 28 G CA 0.440 45.407 45.100 -0.221 0.000 0.632 28 G HN 0.806 nan 8.290 nan 0.000 0.533 29 I N -1.843 118.646 120.570 -0.134 0.000 3.079 29 I HA 0.763 4.932 4.170 -0.001 0.000 0.295 29 I C 0.072 176.124 176.117 -0.109 0.000 1.094 29 I CA -0.657 60.584 61.300 -0.098 0.000 1.295 29 I CB 0.841 38.801 38.000 -0.067 0.000 1.443 29 I HN -0.002 nan 8.210 nan 0.000 0.607 30 K N 4.324 124.676 120.400 -0.079 0.000 2.427 30 K HA 0.606 4.925 4.320 -0.001 0.000 0.252 30 K C -1.356 175.215 176.600 -0.048 0.000 0.931 30 K CA -0.549 55.697 56.287 -0.069 0.000 0.793 30 K CB 2.597 35.058 32.500 -0.066 0.000 1.211 30 K HN 0.541 nan 8.250 nan 0.000 0.426 31 I N 2.911 123.456 120.570 -0.041 0.000 2.390 31 I HA 0.263 4.432 4.170 -0.001 0.000 0.283 31 I C 0.836 176.938 176.117 -0.026 0.000 1.016 31 I CA 0.041 61.323 61.300 -0.031 0.000 1.151 31 I CB 1.074 39.056 38.000 -0.030 0.000 1.293 31 I HN 0.992 nan 8.210 nan 0.000 0.458 32 G N 5.964 114.750 108.800 -0.023 0.000 2.561 32 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.289 32 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.289 32 G C 0.337 175.224 174.900 -0.021 0.000 1.169 32 G CA 0.236 45.325 45.100 -0.019 0.000 0.980 32 G HN 0.586 nan 8.290 nan 0.000 0.550 33 D N 2.016 122.406 120.400 -0.017 0.000 2.402 33 D HA 0.484 5.123 4.640 -0.001 0.000 0.216 33 D C 1.126 177.418 176.300 -0.014 0.000 1.128 33 D CA 0.777 54.767 54.000 -0.016 0.000 0.833 33 D CB 0.317 41.110 40.800 -0.012 0.000 0.971 33 D HN 0.785 nan 8.370 nan 0.000 0.503 34 A N 0.871 123.682 122.820 -0.014 0.000 2.363 34 A HA 0.333 4.653 4.320 -0.001 0.000 0.270 34 A C 0.225 177.798 177.584 -0.018 0.000 1.121 34 A CA -0.254 51.780 52.037 -0.004 0.000 0.800 34 A CB 0.907 19.905 19.000 -0.004 0.000 1.052 34 A HN -0.043 nan 8.150 nan 0.000 0.493 35 Q N 1.675 121.477 119.800 0.004 0.000 2.257 35 Q HA 0.532 4.871 4.340 -0.001 0.000 0.255 35 Q C -1.108 174.857 176.000 -0.058 0.000 0.920 35 Q CA -0.097 55.661 55.803 -0.075 0.000 0.927 35 Q CB 1.374 30.066 28.738 -0.078 0.000 1.229 35 Q HN 0.482 nan 8.270 nan 0.000 0.433 36 V N 5.369 125.170 119.914 -0.189 0.000 2.435 36 V HA 0.521 4.640 4.120 -0.001 0.000 0.290 36 V C -0.794 175.142 176.094 -0.264 0.000 1.030 36 V CA -0.543 61.699 62.300 -0.097 0.000 0.881 36 V CB 0.829 32.606 31.823 -0.076 0.000 0.983 36 V HN 0.651 nan 8.190 nan 0.000 0.445 37 F N 2.146 122.063 119.950 -0.053 0.000 2.482 37 F HA 0.756 5.282 4.527 -0.002 0.000 0.331 37 F C 0.727 176.492 175.800 -0.059 0.000 1.115 37 F CA -0.706 57.265 58.000 -0.049 0.000 0.955 37 F CB 2.050 41.021 39.000 -0.048 0.000 1.136 37 F HN 0.547 nan 8.300 nan 0.000 0.452 38 G N 3.641 112.494 108.800 0.089 0.000 2.478 38 G HA2 0.707 4.667 3.960 -0.001 0.000 0.317 38 G HA3 0.707 4.667 3.960 -0.001 0.000 0.317 38 G C -0.885 174.035 174.900 0.034 0.000 1.259 38 G CA -0.723 44.397 45.100 0.033 0.000 0.933 38 G HN 0.371 nan 8.290 nan 0.000 0.478 39 R N 1.389 121.892 120.500 0.005 0.000 2.744 39 R HA 0.520 4.859 4.340 -0.001 0.000 0.279 39 R C -1.060 175.216 176.300 -0.041 0.000 0.977 39 R CA -0.800 55.297 56.100 -0.005 0.000 0.906 39 R CB 2.292 32.590 30.300 -0.003 0.000 1.197 39 R HN 0.346 nan 8.270 nan 0.000 0.463 40 V N 3.947 123.844 119.914 -0.028 0.000 2.472 40 V HA 0.476 4.595 4.120 -0.001 0.000 0.290 40 V C 0.350 176.413 176.094 -0.051 0.000 1.037 40 V CA -0.715 61.562 62.300 -0.038 0.000 0.908 40 V CB 1.580 33.412 31.823 0.015 0.000 0.985 40 V HN 0.456 nan 8.190 nan 0.000 0.454 41 L N 6.658 127.810 121.223 -0.119 0.000 2.331 41 L HA 0.581 4.920 4.340 -0.001 0.000 0.275 41 L C -2.292 174.654 176.870 0.127 0.000 1.022 41 L CA -1.880 52.916 54.840 -0.072 0.000 0.812 41 L CB 2.473 44.362 42.059 -0.284 0.000 1.257 41 L HN 0.423 nan 8.230 nan 0.000 0.435 42 P HA 0.075 nan 4.420 nan 0.000 0.277 42 P C -0.484 176.901 177.300 0.141 0.000 1.240 42 P CA -0.321 62.859 63.100 0.133 0.000 0.798 42 P CB 1.589 33.329 31.700 0.067 0.000 0.979 43 V N 3.394 123.322 119.914 0.023 0.000 2.056 43 V HA 0.124 4.243 4.120 -0.001 0.000 0.267 43 V C 0.274 176.157 176.094 -0.351 0.000 1.535 43 V CA 0.069 62.198 62.300 -0.286 0.000 1.475 43 V CB -0.174 31.455 31.823 -0.323 0.000 1.441 43 V HN 0.274 nan 8.190 nan 0.000 0.500 44 V N 2.640 122.354 119.914 -0.334 0.000 2.655 44 V HA 0.443 4.563 4.120 -0.001 0.000 0.301 44 V C -0.338 175.557 176.094 -0.332 0.000 1.082 44 V CA -0.887 61.239 62.300 -0.289 0.000 0.899 44 V CB 1.960 33.734 31.823 -0.082 0.000 1.014 44 V HN 0.440 nan 8.190 nan 0.000 0.429 45 F N 3.251 123.019 119.950 -0.304 0.000 2.563 45 F HA 0.480 5.006 4.527 -0.002 0.000 0.363 45 F C 1.636 177.357 175.800 -0.132 0.000 1.123 45 F CA 2.161 59.895 58.000 -0.443 0.000 1.307 45 F CB 0.791 39.498 39.000 -0.488 0.000 1.115 45 F HN 0.854 nan 8.300 nan 0.000 0.592 46 G N 1.960 110.909 108.800 0.248 0.000 5.045 46 G HA2 -0.436 3.524 3.960 -0.001 0.000 0.229 46 G HA3 -0.436 3.524 3.960 -0.001 0.000 0.229 46 G C 1.336 176.346 174.900 0.183 0.000 1.440 46 G CA 0.469 45.708 45.100 0.231 0.000 0.936 46 G HN 0.651 nan 8.290 nan 0.000 0.690 47 K N 1.365 121.834 120.400 0.115 0.000 2.063 47 K HA 0.136 4.455 4.320 -0.001 0.000 0.208 47 K C 2.927 179.589 176.600 0.103 0.000 1.048 47 K CA 2.322 58.661 56.287 0.086 0.000 0.928 47 K CB -0.458 32.074 32.500 0.053 0.000 0.713 47 K HN 0.810 nan 8.250 nan 0.000 0.442 48 A N 1.331 124.233 122.820 0.137 0.000 1.933 48 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 48 A C 2.031 179.715 177.584 0.166 0.000 1.175 48 A CA 1.865 54.004 52.037 0.170 0.000 0.628 48 A CB -0.476 18.668 19.000 0.239 0.000 0.814 48 A HN 0.395 nan 8.150 nan 0.000 0.444 49 K N -0.160 120.383 120.400 0.239 0.000 2.057 49 K HA -0.177 4.142 4.320 -0.001 0.000 0.206 49 K C 1.912 178.541 176.600 0.049 0.000 1.050 49 K CA 1.589 57.926 56.287 0.085 0.000 0.935 49 K CB -0.187 32.375 32.500 0.103 0.000 0.715 49 K HN 0.636 nan 8.250 nan 0.000 0.439 50 E N 0.077 120.321 120.200 0.074 0.000 2.038 50 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 50 E C 2.015 178.631 176.600 0.026 0.000 1.000 50 E CA 1.717 58.146 56.400 0.049 0.000 0.803 50 E CB -0.087 29.646 29.700 0.054 0.000 0.750 50 E HN 0.098 nan 8.360 nan 0.000 0.448 51 V N 1.979 121.910 119.914 0.028 0.000 2.287 51 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 51 V C 2.367 178.450 176.094 -0.018 0.000 1.053 51 V CA 1.448 63.754 62.300 0.009 0.000 1.027 51 V CB -0.523 31.308 31.823 0.014 0.000 0.646 51 V HN 0.327 nan 8.190 nan 0.000 0.447 52 L N -0.128 121.077 121.223 -0.030 0.000 1.989 52 L HA -0.183 4.156 4.340 -0.001 0.000 0.211 52 L C 2.896 179.706 176.870 -0.100 0.000 1.071 52 L CA 1.929 56.724 54.840 -0.076 0.000 0.749 52 L CB -0.435 41.559 42.059 -0.110 0.000 0.890 52 L HN 0.376 nan 8.230 nan 0.000 0.431 53 E N 0.428 120.584 120.200 -0.073 0.000 2.058 53 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 53 E C 2.073 178.648 176.600 -0.042 0.000 0.997 53 E CA 1.416 57.777 56.400 -0.065 0.000 0.801 53 E CB -0.251 29.456 29.700 0.011 0.000 0.746 53 E HN 0.552 nan 8.360 nan 0.000 0.450 54 K N 0.184 120.574 120.400 -0.017 0.000 2.063 54 K HA -0.087 4.232 4.320 -0.001 0.000 0.208 54 K C 2.319 178.902 176.600 -0.028 0.000 1.048 54 K CA 1.684 57.967 56.287 -0.007 0.000 0.928 54 K CB -0.287 32.214 32.500 0.000 0.000 0.713 54 K HN 0.063 nan 8.250 nan 0.000 0.442 55 T N 2.078 116.604 114.554 -0.046 0.000 2.708 55 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 55 T C 1.904 176.551 174.700 -0.089 0.000 1.037 55 T CA 1.064 63.126 62.100 -0.064 0.000 1.146 55 T CB -0.225 68.609 68.868 -0.057 0.000 0.865 55 T HN 0.102 nan 8.240 nan 0.000 0.435 56 L N 0.650 121.807 121.223 -0.110 0.000 2.046 56 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 56 L C 2.811 179.719 176.870 0.064 0.000 1.077 56 L CA 1.558 56.333 54.840 -0.108 0.000 0.747 56 L CB -0.482 41.313 42.059 -0.440 0.000 0.896 56 L HN 0.368 nan 8.230 nan 0.000 0.432 57 E N 0.102 120.339 120.200 0.062 0.000 2.107 57 E HA -0.254 4.095 4.350 -0.001 0.000 0.191 57 E C 2.082 178.686 176.600 0.007 0.000 0.982 57 E CA 0.960 57.441 56.400 0.134 0.000 0.809 57 E CB 0.111 29.882 29.700 0.119 0.000 0.756 57 E HN 0.439 nan 8.360 nan 0.000 0.459 58 E N 0.369 120.545 120.200 -0.039 0.000 2.028 58 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 58 E C 2.060 178.563 176.600 -0.161 0.000 0.988 58 E CA 1.349 57.701 56.400 -0.080 0.000 0.799 58 E CB -0.018 29.639 29.700 -0.072 0.000 0.755 58 E HN 0.369 nan 8.360 nan 0.000 0.447 59 I N 0.176 120.605 120.570 -0.235 0.000 2.585 59 I HA -0.068 4.101 4.170 -0.001 0.000 0.254 59 I C 0.395 176.299 176.117 -0.355 0.000 1.129 59 I CA 0.294 61.341 61.300 -0.423 0.000 1.455 59 I CB 0.058 37.675 38.000 -0.638 0.000 1.111 59 I HN -0.009 nan 8.210 nan 0.000 0.433 60 K N 0.462 120.713 120.400 -0.250 0.000 3.653 60 K HA -0.150 4.169 4.320 -0.001 0.000 0.275 60 K C -2.376 174.071 176.600 -0.255 0.000 0.962 60 K CA -0.307 55.750 56.287 -0.383 0.000 0.773 60 K CB -1.632 30.479 32.500 -0.649 0.000 1.463 60 K HN 0.244 nan 8.250 nan 0.000 0.450 61 P HA 0.022 nan 4.420 nan 0.000 0.272 61 P C 0.301 177.604 177.300 0.004 0.000 1.223 61 P CA -0.229 62.824 63.100 -0.078 0.000 0.784 61 P CB 0.589 32.245 31.700 -0.074 0.000 0.923 62 D N 0.739 121.134 120.400 -0.007 0.000 2.240 62 D HA 0.082 4.721 4.640 -0.001 0.000 0.206 62 D C 0.633 176.939 176.300 0.010 0.000 0.963 62 D CA 1.259 55.266 54.000 0.012 0.000 0.863 62 D CB 0.417 41.217 40.800 -0.000 0.000 0.973 62 D HN 0.322 nan 8.370 nan 0.000 0.501 63 I N 0.458 121.022 120.570 -0.010 0.000 2.533 63 I HA 0.416 4.585 4.170 -0.001 0.000 0.290 63 I C -0.926 175.143 176.117 -0.079 0.000 1.056 63 I CA -0.877 60.401 61.300 -0.036 0.000 1.057 63 I CB 2.453 40.429 38.000 -0.039 0.000 1.240 63 I HN -0.248 nan 8.210 nan 0.000 0.423 64 A N 7.579 130.324 122.820 -0.126 0.000 2.335 64 A HA 0.830 5.149 4.320 -0.001 0.000 0.304 64 A C -0.856 176.485 177.584 -0.406 0.000 1.118 64 A CA -0.361 51.510 52.037 -0.277 0.000 0.757 64 A CB 0.755 19.621 19.000 -0.223 0.000 1.188 64 A HN 0.667 nan 8.150 nan 0.000 0.460 65 I N 4.377 124.653 120.570 -0.489 0.000 2.420 65 I HA 0.265 4.435 4.170 -0.001 0.000 0.282 65 I C -0.680 175.079 176.117 -0.597 0.000 1.019 65 I CA -0.505 60.534 61.300 -0.434 0.000 1.130 65 I CB 1.145 38.990 38.000 -0.257 0.000 1.262 65 I HN 0.627 nan 8.210 nan 0.000 0.454 66 H N 5.762 124.621 119.070 -0.352 0.000 2.517 66 H HA 0.472 5.027 4.556 -0.001 0.000 0.317 66 H C -0.455 174.181 175.328 -1.154 0.000 1.080 66 H CA -0.464 55.244 56.048 -0.566 0.000 1.301 66 H CB 2.037 31.607 29.762 -0.320 0.000 1.425 66 H HN 0.190 nan 8.280 nan 0.000 0.471 67 V N 2.178 121.646 119.914 -0.743 0.000 2.628 67 V HA 0.714 4.834 4.120 -0.001 0.000 0.306 67 V C 0.670 176.617 176.094 -0.244 0.000 1.045 67 V CA -0.758 61.158 62.300 -0.641 0.000 0.905 67 V CB 2.026 33.687 31.823 -0.269 0.000 0.997 67 V HN 0.959 nan 8.190 nan 0.000 0.436 68 G N 1.995 110.824 108.800 0.049 0.000 2.690 68 G HA2 0.608 4.567 3.960 -0.001 0.000 0.291 68 G HA3 0.608 4.567 3.960 -0.001 0.000 0.291 68 G C -1.751 173.466 174.900 0.527 0.000 1.403 68 G CA -0.747 44.686 45.100 0.554 0.000 0.864 68 G HN 0.656 nan 8.290 nan 0.000 0.480 69 L N 0.867 122.411 121.223 0.534 0.000 2.326 69 L HA 0.671 5.010 4.340 -0.001 0.000 0.278 69 L C 0.122 177.214 176.870 0.371 0.000 1.092 69 L CA -0.712 54.371 54.840 0.404 0.000 0.810 69 L CB 1.432 43.717 42.059 0.376 0.000 1.153 69 L HN 0.634 nan 8.230 nan 0.000 0.439 70 A N 6.828 129.738 122.820 0.150 0.000 2.664 70 A HA 0.563 4.882 4.320 -0.001 0.000 0.338 70 A C -2.467 174.991 177.584 -0.209 0.000 1.280 70 A CA -1.426 50.565 52.037 -0.077 0.000 0.809 70 A CB 0.241 19.128 19.000 -0.188 0.000 1.114 70 A HN 0.517 nan 8.150 nan 0.000 0.479 71 P HA 0.231 nan 4.420 nan 0.000 0.261 71 P C 1.258 178.405 177.300 -0.255 0.000 1.183 71 P CA 2.217 64.903 63.100 -0.691 0.000 0.761 71 P CB 0.769 32.192 31.700 -0.461 0.000 0.785 72 G N 2.649 111.375 108.800 -0.123 0.000 2.284 72 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.230 72 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.230 72 G C 0.349 175.278 174.900 0.049 0.000 1.021 72 G CA -0.444 44.680 45.100 0.040 0.000 0.619 72 G HN 0.536 nan 8.290 nan 0.000 0.510 73 R N 1.129 121.646 120.500 0.027 0.000 2.543 73 R HA 0.476 4.815 4.340 -0.001 0.000 0.277 73 R C 1.822 178.198 176.300 0.127 0.000 1.074 73 R CA 0.629 56.790 56.100 0.101 0.000 1.076 73 R CB 0.873 31.249 30.300 0.127 0.000 0.993 73 R HN 0.433 nan 8.270 nan 0.000 0.459 74 S N 0.636 116.426 115.700 0.150 0.000 2.548 74 S HA 0.287 4.757 4.470 -0.001 0.000 0.215 74 S C 0.490 175.187 174.600 0.161 0.000 0.976 74 S CA 0.097 58.377 58.200 0.133 0.000 0.908 74 S CB 0.564 63.817 63.200 0.087 0.000 0.781 74 S HN 0.614 nan 8.310 nan 0.000 0.519 75 A N 0.743 123.709 122.820 0.243 0.000 2.583 75 A HA 0.668 4.987 4.320 -0.001 0.000 0.289 75 A C -0.752 176.942 177.584 0.183 0.000 1.151 75 A CA -0.890 51.286 52.037 0.232 0.000 0.695 75 A CB 0.463 19.648 19.000 0.309 0.000 1.290 75 A HN 0.189 nan 8.150 nan 0.000 0.419 76 I N 2.212 122.848 120.570 0.111 0.000 2.710 76 I HA 0.225 4.394 4.170 -0.001 0.000 0.286 76 I C 0.683 176.718 176.117 -0.137 0.000 1.181 76 I CA 0.815 62.131 61.300 0.026 0.000 1.430 76 I CB 0.271 38.287 38.000 0.026 0.000 1.367 76 I HN 0.683 nan 8.210 nan 0.000 0.577 77 S N 6.858 122.443 115.700 -0.191 0.000 2.532 77 S HA 0.725 5.194 4.470 -0.001 0.000 0.299 77 S C -0.670 173.849 174.600 -0.135 0.000 1.105 77 S CA -0.867 57.063 58.200 -0.450 0.000 1.018 77 S CB 1.828 64.665 63.200 -0.606 0.000 1.021 77 S HN 0.369 nan 8.310 nan 0.000 0.483 78 I N 2.680 123.169 120.570 -0.136 0.000 2.330 78 I HA 0.299 4.468 4.170 -0.001 0.000 0.289 78 I C -0.039 176.110 176.117 0.053 0.000 1.001 78 I CA -0.621 60.675 61.300 -0.007 0.000 1.193 78 I CB 1.157 39.142 38.000 -0.024 0.000 1.345 78 I HN 0.572 nan 8.210 nan 0.000 0.461 79 E N 6.139 126.428 120.200 0.149 0.000 2.324 79 E HA 0.059 4.408 4.350 -0.001 0.000 0.271 79 E C 0.730 177.429 176.600 0.166 0.000 1.028 79 E CA 0.016 56.523 56.400 0.179 0.000 0.890 79 E CB 1.307 31.153 29.700 0.243 0.000 1.004 79 E HN 0.509 nan 8.360 nan 0.000 0.431 80 R N 3.217 123.816 120.500 0.166 0.000 2.127 80 R HA 0.187 4.526 4.340 -0.001 0.000 0.217 80 R C 0.626 177.111 176.300 0.308 0.000 1.074 80 R CA 0.543 56.759 56.100 0.192 0.000 0.991 80 R CB 0.462 30.863 30.300 0.168 0.000 0.895 80 R HN 0.585 nan 8.270 nan 0.000 0.450 81 I N 0.043 120.773 120.570 0.267 0.000 2.722 81 I HA 0.441 4.610 4.170 -0.001 0.000 0.295 81 I C -1.800 174.431 176.117 0.189 0.000 1.161 81 I CA -1.004 60.449 61.300 0.256 0.000 1.032 81 I CB 2.234 40.370 38.000 0.227 0.000 1.244 81 I HN 0.059 nan 8.210 nan 0.000 0.421 82 A N 6.800 129.743 122.820 0.206 0.000 2.304 82 A HA 0.717 5.036 4.320 -0.001 0.000 0.323 82 A C -0.931 176.830 177.584 0.295 0.000 1.195 82 A CA -0.510 51.679 52.037 0.252 0.000 0.826 82 A CB 1.283 20.468 19.000 0.308 0.000 1.184 82 A HN 0.693 nan 8.150 nan 0.000 0.496 83 V N 0.736 120.766 119.914 0.194 0.000 2.513 83 V HA 0.501 4.621 4.120 -0.001 0.000 0.299 83 V C 0.178 176.163 176.094 -0.183 0.000 1.035 83 V CA -0.973 61.360 62.300 0.056 0.000 0.889 83 V CB 1.646 33.470 31.823 0.002 0.000 0.988 83 V HN 0.770 nan 8.190 nan 0.000 0.440 84 N N 3.143 121.602 118.700 -0.401 0.000 3.103 84 N HA 0.522 5.261 4.740 -0.001 0.000 0.305 84 N C -0.275 174.997 175.510 -0.396 0.000 1.232 84 N CA 0.747 53.314 53.050 -0.805 0.000 1.190 84 N CB -0.371 37.722 38.487 -0.658 0.000 1.461 84 N HN 1.222 nan 8.380 nan 0.000 0.538 85 A N 1.333 123.990 122.820 -0.272 0.000 2.605 85 A HA 0.627 4.946 4.320 -0.001 0.000 0.294 85 A C -1.243 176.290 177.584 -0.085 0.000 1.062 85 A CA -0.669 51.276 52.037 -0.153 0.000 0.682 85 A CB 0.979 19.913 19.000 -0.111 0.000 1.278 85 A HN 0.268 nan 8.150 nan 0.000 0.410 86 I N 1.352 121.862 120.570 -0.100 0.000 2.447 86 I HA 0.483 4.652 4.170 -0.001 0.000 0.287 86 I C -1.236 174.808 176.117 -0.122 0.000 1.023 86 I CA -0.219 61.010 61.300 -0.118 0.000 1.083 86 I CB 2.204 40.020 38.000 -0.307 0.000 1.245 86 I HN 0.606 nan 8.210 nan 0.000 0.434 87 D N 5.605 125.976 120.400 -0.049 0.000 2.527 87 D HA 0.362 5.001 4.640 -0.001 0.000 0.242 87 D C -0.420 175.897 176.300 0.028 0.000 1.285 87 D CA -0.164 53.814 54.000 -0.036 0.000 0.886 87 D CB 1.290 42.073 40.800 -0.029 0.000 1.402 87 D HN 0.570 nan 8.370 nan 0.000 0.528 88 A N 2.611 125.468 122.820 0.062 0.000 2.454 88 A HA 0.229 4.549 4.320 -0.001 0.000 0.260 88 A C 1.478 179.084 177.584 0.036 0.000 1.106 88 A CA -0.200 51.941 52.037 0.173 0.000 0.780 88 A CB 0.579 19.795 19.000 0.360 0.000 1.044 88 A HN 0.541 nan 8.150 nan 0.000 0.498 89 R N 1.710 122.180 120.500 -0.051 0.000 2.153 89 R HA 0.073 4.412 4.340 -0.001 0.000 0.218 89 R C 0.374 176.626 176.300 -0.081 0.000 1.072 89 R CA 1.268 57.322 56.100 -0.076 0.000 0.990 89 R CB -0.229 30.006 30.300 -0.107 0.000 0.889 89 R HN 0.869 nan 8.270 nan 0.000 0.452 90 I N -2.532 117.959 120.570 -0.132 0.000 2.969 90 I HA 0.573 4.743 4.170 -0.001 0.000 0.307 90 I C -2.812 173.352 176.117 0.078 0.000 1.149 90 I CA -3.089 58.172 61.300 -0.066 0.000 1.008 90 I CB 2.584 40.510 38.000 -0.124 0.000 1.232 90 I HN -0.221 nan 8.210 nan 0.000 0.435 91 P HA 0.147 nan 4.420 nan 0.000 0.274 91 P C -1.155 176.330 177.300 0.309 0.000 1.246 91 P CA -0.003 63.226 63.100 0.215 0.000 0.795 91 P CB 0.688 32.465 31.700 0.127 0.000 1.006 92 D N -0.281 120.281 120.400 0.269 0.000 2.414 92 D HA -0.008 4.632 4.640 -0.001 0.000 0.259 92 D C 0.767 177.118 176.300 0.085 0.000 1.269 92 D CA -0.345 53.703 54.000 0.080 0.000 1.028 92 D CB -0.742 39.941 40.800 -0.195 0.000 1.093 92 D HN 0.325 nan 8.370 nan 0.000 0.545 93 N N -0.988 117.727 118.700 0.025 0.000 2.585 93 N HA -0.108 4.631 4.740 -0.001 0.000 0.188 93 N C 0.277 175.818 175.510 0.052 0.000 1.102 93 N CA 0.476 53.563 53.050 0.062 0.000 0.920 93 N CB 0.107 38.627 38.487 0.055 0.000 0.963 93 N HN 0.459 nan 8.380 nan 0.000 0.447 94 E N -0.602 119.624 120.200 0.044 0.000 2.558 94 E HA 0.139 4.488 4.350 -0.001 0.000 0.205 94 E C 0.721 177.353 176.600 0.055 0.000 1.006 94 E CA -0.194 56.233 56.400 0.045 0.000 0.961 94 E CB 0.900 30.622 29.700 0.038 0.000 1.044 94 E HN 0.321 nan 8.360 nan 0.000 0.465 95 G N 2.438 111.279 108.800 0.069 0.000 2.159 95 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.256 95 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.256 95 G C 0.144 175.091 174.900 0.078 0.000 0.977 95 G CA 0.047 45.189 45.100 0.070 0.000 0.652 95 G HN 0.149 nan 8.290 nan 0.000 0.531 96 K N 0.526 120.987 120.400 0.102 0.000 2.285 96 K HA 0.353 4.672 4.320 -0.001 0.000 0.286 96 K C 0.150 176.839 176.600 0.148 0.000 1.072 96 K CA -0.275 56.075 56.287 0.105 0.000 0.913 96 K CB 1.078 33.650 32.500 0.119 0.000 1.067 96 K HN 0.172 nan 8.250 nan 0.000 0.479 97 K N 5.649 126.093 120.400 0.072 0.000 2.499 97 K HA 0.244 4.563 4.320 -0.001 0.000 0.215 97 K C -0.585 175.988 176.600 -0.044 0.000 1.041 97 K CA -0.360 55.966 56.287 0.065 0.000 1.031 97 K CB 0.249 32.781 32.500 0.053 0.000 1.479 97 K HN 0.530 nan 8.250 nan 0.000 0.518 98 I N 2.986 123.449 120.570 -0.178 0.000 2.496 98 I HA 0.067 4.236 4.170 -0.001 0.000 0.285 98 I C 0.106 176.097 176.117 -0.210 0.000 1.080 98 I CA 0.212 61.343 61.300 -0.283 0.000 1.404 98 I CB 0.876 38.524 38.000 -0.586 0.000 1.403 98 I HN 0.461 nan 8.210 nan 0.000 0.539 99 E N 5.000 125.112 120.200 -0.147 0.000 2.266 99 E HA 0.219 4.568 4.350 -0.001 0.000 0.268 99 E C -1.248 175.292 176.600 -0.100 0.000 0.879 99 E CA -0.872 55.466 56.400 -0.104 0.000 0.762 99 E CB 1.522 31.183 29.700 -0.066 0.000 1.199 99 E HN 0.487 nan 8.360 nan 0.000 0.422 100 D N 2.392 122.739 120.400 -0.087 0.000 2.890 100 D HA -0.217 4.422 4.640 -0.001 0.000 0.226 100 D C -0.550 175.696 176.300 -0.091 0.000 1.207 100 D CA 1.357 55.310 54.000 -0.079 0.000 0.764 100 D CB -0.472 40.292 40.800 -0.060 0.000 0.948 100 D HN 0.503 nan 8.370 nan 0.000 0.404 101 E N 0.438 120.571 120.200 -0.112 0.000 2.321 101 E HA 0.349 4.699 4.350 -0.001 0.000 0.278 101 E C -2.701 173.826 176.600 -0.122 0.000 0.902 101 E CA -1.818 54.513 56.400 -0.115 0.000 0.758 101 E CB 2.590 32.208 29.700 -0.138 0.000 1.213 101 E HN -0.138 nan 8.360 nan 0.000 0.426 102 P HA 0.139 nan 4.420 nan 0.000 0.274 102 P C 0.414 177.634 177.300 -0.133 0.000 1.237 102 P CA -0.030 62.984 63.100 -0.144 0.000 0.793 102 P CB 1.264 32.888 31.700 -0.128 0.000 0.977 103 I N 0.304 120.753 120.570 -0.201 0.000 2.339 103 I HA -0.040 4.130 4.170 -0.001 0.000 0.245 103 I C 0.657 176.720 176.117 -0.091 0.000 1.096 103 I CA 1.187 62.419 61.300 -0.112 0.000 1.408 103 I CB 0.106 37.969 38.000 -0.228 0.000 1.092 103 I HN 0.034 nan 8.210 nan 0.000 0.423 104 V N 2.308 122.129 119.914 -0.156 0.000 2.398 104 V HA 0.295 4.414 4.120 -0.001 0.000 0.282 104 V C -2.482 173.559 176.094 -0.088 0.000 1.014 104 V CA -1.547 60.695 62.300 -0.097 0.000 0.838 104 V CB 0.994 32.722 31.823 -0.157 0.000 1.018 104 V HN -0.018 nan 8.190 nan 0.000 0.432 105 P HA 0.188 nan 4.420 nan 0.000 0.262 105 P C 1.155 178.439 177.300 -0.026 0.000 1.182 105 P CA 1.688 64.761 63.100 -0.045 0.000 0.761 105 P CB 0.663 32.345 31.700 -0.029 0.000 0.795 106 G N 1.803 110.587 108.800 -0.028 0.000 2.267 106 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.257 106 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.257 106 G C 0.536 175.440 174.900 0.007 0.000 0.998 106 G CA 0.117 45.212 45.100 -0.008 0.000 0.620 106 G HN 0.858 nan 8.290 nan 0.000 0.529 107 A N 0.832 123.656 122.820 0.006 0.000 2.296 107 A HA 0.716 5.035 4.320 -0.001 0.000 0.264 107 A C -1.427 176.167 177.584 0.018 0.000 1.097 107 A CA -0.545 51.526 52.037 0.056 0.000 0.811 107 A CB -0.003 19.009 19.000 0.020 0.000 1.072 107 A HN 0.224 nan 8.150 nan 0.000 0.495 108 P HA 0.074 nan 4.420 nan 0.000 0.265 108 P C 0.779 178.007 177.300 -0.120 0.000 1.187 108 P CA 0.323 63.322 63.100 -0.168 0.000 0.766 108 P CB 0.318 31.741 31.700 -0.463 0.000 0.820 109 T N 0.337 114.810 114.554 -0.134 0.000 2.803 109 T HA 0.050 4.400 4.350 -0.001 0.000 0.269 109 T C 0.726 175.373 174.700 -0.088 0.000 1.052 109 T CA 1.730 63.760 62.100 -0.116 0.000 1.136 109 T CB -0.143 68.660 68.868 -0.108 0.000 0.864 109 T HN 0.670 nan 8.240 nan 0.000 0.467 110 A N -0.630 122.101 122.820 -0.148 0.000 2.601 110 A HA 0.702 5.021 4.320 -0.001 0.000 0.291 110 A C -2.188 175.198 177.584 -0.330 0.000 1.075 110 A CA -0.875 51.106 52.037 -0.094 0.000 0.671 110 A CB 0.968 19.884 19.000 -0.140 0.000 1.277 110 A HN 0.241 nan 8.150 nan 0.000 0.417 111 Y N -0.599 119.667 120.300 -0.058 0.000 2.442 111 Y HA 0.579 5.128 4.550 -0.002 0.000 0.344 111 Y C -0.412 175.448 175.900 -0.067 0.000 0.976 111 Y CA -0.367 57.663 58.100 -0.116 0.000 1.040 111 Y CB 2.097 40.481 38.460 -0.126 0.000 1.228 111 Y HN 0.645 nan 8.280 nan 0.000 0.451 112 F N 1.255 121.326 119.950 0.202 0.000 2.389 112 F HA 0.221 4.747 4.527 -0.002 0.000 0.337 112 F C 0.999 176.870 175.800 0.118 0.000 1.112 112 F CA -0.458 57.621 58.000 0.133 0.000 1.192 112 F CB 1.108 40.165 39.000 0.094 0.000 1.185 112 F HN 0.379 nan 8.300 nan 0.000 0.552 113 S N 0.779 116.674 115.700 0.324 0.000 2.568 113 S HA 0.021 4.490 4.470 -0.001 0.000 0.282 113 S C 0.867 175.552 174.600 0.141 0.000 1.338 113 S CA -0.230 58.084 58.200 0.190 0.000 1.045 113 S CB 0.525 63.820 63.200 0.158 0.000 0.873 113 S HN 0.785 nan 8.310 nan 0.000 0.516 114 T N 3.174 117.781 114.554 0.088 0.000 3.134 114 T HA 0.341 4.690 4.350 -0.001 0.000 0.260 114 T C 0.487 175.203 174.700 0.028 0.000 1.027 114 T CA -0.342 61.791 62.100 0.056 0.000 0.913 114 T CB -0.440 68.451 68.868 0.038 0.000 1.046 114 T HN 0.455 nan 8.240 nan 0.000 0.553 115 L N 2.554 123.793 121.223 0.027 0.000 2.418 115 L HA 0.375 4.715 4.340 -0.001 0.000 0.265 115 L C -1.828 175.041 176.870 -0.001 0.000 1.143 115 L CA -2.491 52.352 54.840 0.004 0.000 0.809 115 L CB 0.575 42.633 42.059 -0.002 0.000 1.124 115 L HN -0.048 nan 8.230 nan 0.000 0.456 116 P HA 0.063 nan 4.420 nan 0.000 0.237 116 P C 0.986 178.271 177.300 -0.026 0.000 1.788 116 P CA -0.102 62.986 63.100 -0.020 0.000 1.061 116 P CB -0.220 31.466 31.700 -0.022 0.000 1.967 117 I N -0.546 120.012 120.570 -0.021 0.000 2.194 117 I HA -0.247 3.923 4.170 -0.001 0.000 0.246 117 I C 1.555 177.647 176.117 -0.041 0.000 1.093 117 I CA 1.466 62.752 61.300 -0.024 0.000 1.355 117 I CB -0.730 37.267 38.000 -0.005 0.000 1.046 117 I HN -0.074 nan 8.210 nan 0.000 0.413 118 K N 1.804 122.180 120.400 -0.042 0.000 2.097 118 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 118 K C 2.076 178.638 176.600 -0.064 0.000 1.050 118 K CA 1.455 57.712 56.287 -0.050 0.000 0.938 118 K CB -0.350 32.127 32.500 -0.038 0.000 0.718 118 K HN 0.511 nan 8.250 nan 0.000 0.442 119 K N 0.505 120.875 120.400 -0.051 0.000 2.097 119 K HA 0.004 4.324 4.320 -0.001 0.000 0.205 119 K C 2.262 178.824 176.600 -0.063 0.000 1.050 119 K CA 0.871 57.128 56.287 -0.050 0.000 0.938 119 K CB -0.122 32.356 32.500 -0.035 0.000 0.718 119 K HN 0.062 nan 8.250 nan 0.000 0.442 120 I N 1.123 121.655 120.570 -0.064 0.000 2.179 120 I HA -0.301 3.868 4.170 -0.001 0.000 0.242 120 I C 2.673 178.725 176.117 -0.109 0.000 1.088 120 I CA 1.164 62.422 61.300 -0.069 0.000 1.357 120 I CB -0.171 37.794 38.000 -0.058 0.000 1.051 120 I HN 0.227 nan 8.210 nan 0.000 0.409 121 M N 0.732 120.243 119.600 -0.148 0.000 2.108 121 M HA -0.253 4.226 4.480 -0.001 0.000 0.261 121 M C 2.383 178.403 176.300 -0.468 0.000 1.066 121 M CA 1.804 56.930 55.300 -0.289 0.000 1.107 121 M CB -0.175 32.269 32.600 -0.260 0.000 1.356 121 M HN 0.011 nan 8.290 nan 0.000 0.406 122 K N 0.748 120.985 120.400 -0.272 0.000 2.057 122 K HA -0.223 4.096 4.320 -0.001 0.000 0.207 122 K C 1.924 178.476 176.600 -0.080 0.000 1.049 122 K CA 1.799 57.982 56.287 -0.173 0.000 0.931 122 K CB -0.278 32.177 32.500 -0.075 0.000 0.714 122 K HN 0.215 nan 8.250 nan 0.000 0.440 123 K N 1.096 121.456 120.400 -0.066 0.000 2.057 123 K HA 0.001 4.320 4.320 -0.001 0.000 0.206 123 K C 2.237 178.836 176.600 -0.000 0.000 1.050 123 K CA 1.023 57.296 56.287 -0.023 0.000 0.935 123 K CB -0.338 32.145 32.500 -0.028 0.000 0.715 123 K HN 0.152 nan 8.250 nan 0.000 0.439 124 L N -0.310 120.901 121.223 -0.021 0.000 2.042 124 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 124 L C 2.317 179.272 176.870 0.143 0.000 1.076 124 L CA 1.770 56.632 54.840 0.037 0.000 0.749 124 L CB -0.599 41.475 42.059 0.026 0.000 0.893 124 L HN 0.433 nan 8.230 nan 0.000 0.432 125 H N -0.421 118.660 119.070 0.018 0.000 2.387 125 H HA -0.168 4.387 4.556 -0.001 0.000 0.299 125 H C 2.091 177.428 175.328 0.015 0.000 1.090 125 H CA 1.119 57.180 56.048 0.022 0.000 1.332 125 H CB 0.171 29.949 29.762 0.026 0.000 1.386 125 H HN 0.440 nan 8.280 nan 0.000 0.516 126 E N 0.445 120.728 120.200 0.139 0.000 2.204 126 E HA -0.096 4.253 4.350 -0.001 0.000 0.194 126 E C 1.782 178.414 176.600 0.053 0.000 0.989 126 E CA 0.266 56.711 56.400 0.074 0.000 0.824 126 E CB 0.229 29.957 29.700 0.047 0.000 0.756 126 E HN 0.265 nan 8.360 nan 0.000 0.477 127 R N -0.326 120.207 120.500 0.055 0.000 2.310 127 R HA 0.058 4.397 4.340 -0.001 0.000 0.202 127 R C 0.972 177.296 176.300 0.039 0.000 0.933 127 R CA 0.671 56.793 56.100 0.037 0.000 1.054 127 R CB 0.420 30.736 30.300 0.027 0.000 0.985 127 R HN 0.280 nan 8.270 nan 0.000 0.489 128 G N 1.618 110.449 108.800 0.051 0.000 2.147 128 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.244 128 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.244 128 G C 0.095 175.021 174.900 0.043 0.000 1.005 128 G CA -0.049 45.073 45.100 0.036 0.000 0.713 128 G HN 0.299 nan 8.290 nan 0.000 0.515 129 I N 2.331 122.946 120.570 0.074 0.000 2.328 129 I HA 0.271 4.441 4.170 -0.001 0.000 0.287 129 I C -1.789 174.408 176.117 0.135 0.000 1.012 129 I CA -2.427 58.922 61.300 0.082 0.000 1.195 129 I CB 1.635 39.676 38.000 0.068 0.000 1.350 129 I HN -0.100 nan 8.210 nan 0.000 0.464 130 P HA 0.196 nan 4.420 nan 0.000 0.267 130 P C -0.814 176.613 177.300 0.213 0.000 1.205 130 P CA 0.083 63.254 63.100 0.119 0.000 0.765 130 P CB 1.173 32.922 31.700 0.081 0.000 0.828 131 A N 3.765 126.794 122.820 0.348 0.000 2.604 131 A HA 0.768 5.087 4.320 -0.001 0.000 0.295 131 A C -1.630 176.210 177.584 0.427 0.000 1.067 131 A CA -0.629 51.584 52.037 0.292 0.000 0.683 131 A CB 1.333 20.419 19.000 0.143 0.000 1.281 131 A HN 0.615 nan 8.150 nan 0.000 0.407 132 Y N -0.850 119.539 120.300 0.148 0.000 2.655 132 Y HA 0.828 5.377 4.550 -0.001 0.000 0.336 132 Y C -1.311 174.641 175.900 0.088 0.000 1.154 132 Y CA -1.633 56.540 58.100 0.122 0.000 1.055 132 Y CB 0.672 39.200 38.460 0.112 0.000 1.295 132 Y HN 0.399 nan 8.280 nan 0.000 0.465 133 I N 2.279 122.961 120.570 0.187 0.000 2.325 133 I HA 0.360 4.530 4.170 -0.001 0.000 0.291 133 I C 0.229 176.454 176.117 0.180 0.000 1.019 133 I CA -0.044 61.309 61.300 0.090 0.000 1.302 133 I CB 1.172 39.229 38.000 0.095 0.000 1.401 133 I HN 0.663 nan 8.210 nan 0.000 0.485 134 S N 4.618 120.362 115.700 0.073 0.000 2.541 134 S HA 0.384 4.853 4.470 -0.001 0.000 0.283 134 S C 0.636 175.328 174.600 0.154 0.000 1.196 134 S CA -0.461 57.836 58.200 0.161 0.000 1.062 134 S CB 0.301 63.560 63.200 0.098 0.000 1.009 134 S HN 0.665 nan 8.310 nan 0.000 0.502 135 N N 1.906 120.701 118.700 0.159 0.000 2.230 135 N HA 0.184 4.923 4.740 -0.001 0.000 0.202 135 N C -0.898 174.686 175.510 0.124 0.000 1.119 135 N CA -0.186 52.949 53.050 0.143 0.000 0.851 135 N CB 0.732 39.297 38.487 0.131 0.000 0.990 135 N HN 0.383 nan 8.380 nan 0.000 0.497 136 S N -0.268 115.500 115.700 0.113 0.000 2.626 136 S HA 0.516 4.985 4.470 -0.001 0.000 0.275 136 S C -0.550 174.095 174.600 0.075 0.000 1.175 136 S CA -0.657 57.594 58.200 0.085 0.000 0.982 136 S CB 1.070 64.307 63.200 0.061 0.000 1.093 136 S HN 0.143 nan 8.310 nan 0.000 0.472 137 A N 3.156 126.019 122.820 0.072 0.000 2.370 137 A HA 0.677 4.996 4.320 -0.001 0.000 0.238 137 A C 1.323 178.922 177.584 0.024 0.000 1.289 137 A CA 0.501 52.581 52.037 0.072 0.000 0.885 137 A CB -1.220 17.780 19.000 -0.000 0.000 0.961 137 A HN 2.183 nan 8.150 nan 0.000 0.499 138 G N -1.088 107.721 108.800 0.015 0.000 2.725 138 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.220 138 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.220 138 G C -0.118 174.810 174.900 0.046 0.000 1.357 138 G CA -0.200 44.908 45.100 0.015 0.000 0.866 138 G HN 0.652 nan 8.290 nan 0.000 0.548 139 L N 0.174 121.442 121.223 0.075 0.000 3.347 139 L HA 0.375 4.715 4.340 -0.001 0.000 0.306 139 L C 0.443 177.440 176.870 0.211 0.000 1.301 139 L CA -0.409 54.491 54.840 0.099 0.000 0.985 139 L CB 0.124 42.213 42.059 0.050 0.000 1.400 139 L HN 0.575 nan 8.230 nan 0.000 0.601 140 Y N -0.260 120.061 120.300 0.034 0.000 3.052 140 Y HA 0.323 4.873 4.550 -0.000 0.000 0.361 140 Y C 1.300 177.168 175.900 -0.053 0.000 1.255 140 Y CA -0.204 57.917 58.100 0.036 0.000 1.111 140 Y CB 0.381 38.775 38.460 -0.110 0.000 1.361 140 Y HN -0.103 nan 8.280 nan 0.000 0.810 141 L N -0.217 120.502 121.223 -0.840 0.000 2.217 141 L HA -0.120 4.219 4.340 -0.001 0.000 0.211 141 L C 2.217 178.921 176.870 -0.276 0.000 1.107 141 L CA 1.377 55.747 54.840 -0.782 0.000 0.783 141 L CB -0.495 40.754 42.059 -1.351 0.000 0.919 141 L HN 0.476 nan 8.230 nan 0.000 0.442 142 S N -0.080 115.442 115.700 -0.298 0.000 2.356 142 S HA -0.222 4.247 4.470 -0.001 0.000 0.223 142 S C 1.751 176.164 174.600 -0.312 0.000 1.032 142 S CA 1.854 59.889 58.200 -0.274 0.000 1.005 142 S CB -0.436 62.497 63.200 -0.445 0.000 0.867 142 S HN 0.496 nan 8.310 nan 0.000 0.449 143 N N 0.238 118.852 118.700 -0.143 0.000 2.166 143 N HA -0.160 4.579 4.740 -0.001 0.000 0.186 143 N C 1.603 177.198 175.510 0.142 0.000 1.019 143 N CA 1.208 54.251 53.050 -0.013 0.000 0.856 143 N CB -0.380 38.138 38.487 0.052 0.000 0.993 143 N HN 0.448 nan 8.380 nan 0.000 0.426 144 Y N 0.926 121.247 120.300 0.036 0.000 2.097 144 Y HA -0.237 4.312 4.550 -0.001 0.000 0.282 144 Y C 2.267 178.233 175.900 0.110 0.000 1.152 144 Y CA 2.298 60.458 58.100 0.100 0.000 1.136 144 Y CB -0.753 37.773 38.460 0.109 0.000 0.975 144 Y HN 0.091 nan 8.280 nan 0.000 0.498 145 V N -1.161 118.851 119.914 0.164 0.000 2.427 145 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 145 V C 2.375 178.416 176.094 -0.087 0.000 1.051 145 V CA 2.002 64.288 62.300 -0.023 0.000 1.048 145 V CB -1.041 30.828 31.823 0.076 0.000 0.666 145 V HN 0.605 nan 8.190 nan 0.000 0.456 146 M N -0.638 119.015 119.600 0.088 0.000 2.108 146 M HA -0.193 4.287 4.480 -0.001 0.000 0.261 146 M C 2.290 178.648 176.300 0.097 0.000 1.066 146 M CA 2.551 57.947 55.300 0.161 0.000 1.107 146 M CB -0.382 32.328 32.600 0.183 0.000 1.356 146 M HN 0.521 nan 8.290 nan 0.000 0.406 147 Y N 0.908 121.219 120.300 0.019 0.000 2.163 147 Y HA -0.207 4.343 4.550 -0.001 0.000 0.288 147 Y C 1.875 177.768 175.900 -0.011 0.000 1.136 147 Y CA 1.930 60.059 58.100 0.049 0.000 1.147 147 Y CB -0.315 38.175 38.460 0.050 0.000 0.987 147 Y HN 0.192 nan 8.280 nan 0.000 0.509 148 L N -1.026 120.204 121.223 0.012 0.000 2.083 148 L HA -0.248 4.091 4.340 -0.001 0.000 0.209 148 L C 2.800 179.605 176.870 -0.108 0.000 1.083 148 L CA 1.626 56.428 54.840 -0.062 0.000 0.752 148 L CB -0.776 41.174 42.059 -0.182 0.000 0.899 148 L HN 0.220 nan 8.230 nan 0.000 0.433 149 S N -0.007 115.604 115.700 -0.149 0.000 2.355 149 S HA -0.115 4.354 4.470 -0.001 0.000 0.222 149 S C 1.981 176.499 174.600 -0.137 0.000 1.031 149 S CA 1.085 59.225 58.200 -0.101 0.000 0.993 149 S CB -0.152 63.058 63.200 0.017 0.000 0.859 149 S HN 0.293 nan 8.310 nan 0.000 0.453 150 L N 0.363 121.444 121.223 -0.236 0.000 2.141 150 L HA -0.070 4.269 4.340 -0.001 0.000 0.209 150 L C 2.534 178.916 176.870 -0.813 0.000 1.094 150 L CA 1.644 56.216 54.840 -0.446 0.000 0.763 150 L CB -0.554 41.245 42.059 -0.433 0.000 0.908 150 L HN 0.453 nan 8.230 nan 0.000 0.437 151 H N -1.127 117.403 119.070 -0.901 0.000 2.389 151 H HA -0.216 4.340 4.556 -0.001 0.000 0.299 151 H C 2.269 177.360 175.328 -0.396 0.000 1.081 151 H CA 1.947 57.541 56.048 -0.756 0.000 1.345 151 H CB 0.026 29.543 29.762 -0.408 0.000 1.393 151 H HN 0.324 nan 8.280 nan 0.000 0.520 152 H N -0.986 117.848 119.070 -0.394 0.000 2.353 152 H HA -0.093 4.463 4.556 -0.001 0.000 0.300 152 H C 2.564 177.618 175.328 -0.456 0.000 1.090 152 H CA 1.773 57.581 56.048 -0.400 0.000 1.327 152 H CB -0.160 29.413 29.762 -0.315 0.000 1.383 152 H HN 0.314 nan 8.280 nan 0.000 0.508 153 S N -0.624 114.914 115.700 -0.270 0.000 2.356 153 S HA -0.148 4.321 4.470 -0.001 0.000 0.223 153 S C 2.361 176.789 174.600 -0.286 0.000 1.032 153 S CA 1.093 59.142 58.200 -0.251 0.000 1.005 153 S CB -0.646 62.444 63.200 -0.182 0.000 0.867 153 S HN 0.598 nan 8.310 nan 0.000 0.449 154 A N -0.054 122.549 122.820 -0.361 0.000 1.969 154 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 154 A C 2.308 179.732 177.584 -0.268 0.000 1.169 154 A CA 2.059 53.939 52.037 -0.261 0.000 0.635 154 A CB -1.091 17.779 19.000 -0.217 0.000 0.810 154 A HN 0.582 nan 8.150 nan 0.000 0.445 155 T N -1.022 113.277 114.554 -0.426 0.000 3.031 155 T HA 0.052 4.401 4.350 -0.001 0.000 0.254 155 T C 1.649 176.128 174.700 -0.368 0.000 1.060 155 T CA 0.943 62.798 62.100 -0.409 0.000 1.135 155 T CB 0.058 68.577 68.868 -0.582 0.000 0.896 155 T HN 0.269 nan 8.240 nan 0.000 0.472 156 K N 0.067 120.173 120.400 -0.490 0.000 2.360 156 K HA 0.334 4.653 4.320 -0.001 0.000 0.196 156 K C 1.535 177.995 176.600 -0.234 0.000 1.049 156 K CA 0.603 56.617 56.287 -0.457 0.000 1.049 156 K CB 0.869 32.816 32.500 -0.922 0.000 0.881 156 K HN 0.390 nan 8.250 nan 0.000 0.542 157 G N 1.818 110.500 108.800 -0.197 0.000 2.176 157 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.253 157 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.253 157 G C -0.120 174.820 174.900 0.066 0.000 0.979 157 G CA 0.856 45.932 45.100 -0.041 0.000 0.641 157 G HN 0.395 nan 8.290 nan 0.000 0.530 158 Y N -1.410 118.870 120.300 -0.034 0.000 2.552 158 Y HA 0.764 5.314 4.550 -0.001 0.000 0.337 158 Y C -2.940 173.014 175.900 0.090 0.000 1.094 158 Y CA -2.661 55.443 58.100 0.007 0.000 1.028 158 Y CB 0.999 39.462 38.460 0.005 0.000 1.321 158 Y HN 0.088 nan 8.280 nan 0.000 0.456 159 P HA 0.168 nan 4.420 nan 0.000 0.272 159 P C -0.460 176.877 177.300 0.062 0.000 1.230 159 P CA -0.208 62.980 63.100 0.146 0.000 0.788 159 P CB 1.880 33.620 31.700 0.067 0.000 0.949 160 K N 0.659 121.093 120.400 0.056 0.000 2.097 160 K HA 0.023 4.342 4.320 -0.001 0.000 0.205 160 K C 0.965 177.568 176.600 0.006 0.000 1.050 160 K CA 1.369 57.672 56.287 0.025 0.000 0.938 160 K CB -0.132 32.381 32.500 0.022 0.000 0.718 160 K HN 0.501 nan 8.250 nan 0.000 0.442 161 M N -0.012 119.589 119.600 0.002 0.000 2.395 161 M HA 0.237 4.716 4.480 -0.001 0.000 0.307 161 M C -0.996 175.294 176.300 -0.016 0.000 1.091 161 M CA -0.522 54.774 55.300 -0.007 0.000 0.919 161 M CB 2.567 35.161 32.600 -0.011 0.000 1.662 161 M HN -0.182 nan 8.290 nan 0.000 0.440 162 S N 1.236 116.932 115.700 -0.006 0.000 2.536 162 S HA 0.959 5.428 4.470 -0.001 0.000 0.271 162 S C -0.977 173.651 174.600 0.047 0.000 1.134 162 S CA -0.333 57.870 58.200 0.006 0.000 0.897 162 S CB 1.980 65.194 63.200 0.022 0.000 1.094 162 S HN 1.004 nan 8.310 nan 0.000 0.473 163 G N 1.859 110.697 108.800 0.064 0.000 2.550 163 G HA2 0.643 4.602 3.960 -0.001 0.000 0.293 163 G HA3 0.643 4.602 3.960 -0.001 0.000 0.293 163 G C -2.370 172.628 174.900 0.163 0.000 1.402 163 G CA -0.532 44.640 45.100 0.121 0.000 0.784 163 G HN 0.641 nan 8.290 nan 0.000 0.482 164 F N -0.104 119.877 119.950 0.052 0.000 2.565 164 F HA 0.810 5.337 4.527 -0.001 0.000 0.313 164 F C -0.658 175.125 175.800 -0.029 0.000 1.091 164 F CA -1.092 56.922 58.000 0.024 0.000 0.915 164 F CB 1.979 41.001 39.000 0.036 0.000 1.208 164 F HN 0.329 nan 8.300 nan 0.000 0.453 165 I N 4.792 125.207 120.570 -0.257 0.000 2.466 165 I HA 0.283 4.452 4.170 -0.001 0.000 0.289 165 I C -1.084 175.021 176.117 -0.020 0.000 1.026 165 I CA -0.602 60.661 61.300 -0.061 0.000 1.078 165 I CB 1.989 39.909 38.000 -0.132 0.000 1.249 165 I HN 0.597 nan 8.210 nan 0.000 0.429 166 H N 4.114 123.319 119.070 0.224 0.000 2.463 166 H HA 0.617 5.173 4.556 -0.001 0.000 0.332 166 H C -0.541 174.851 175.328 0.107 0.000 1.127 166 H CA -0.466 55.729 56.048 0.245 0.000 1.238 166 H CB 1.974 31.870 29.762 0.223 0.000 1.478 166 H HN 0.378 nan 8.280 nan 0.000 0.499 167 V N 1.717 121.786 119.914 0.258 0.000 2.815 167 V HA 0.645 4.764 4.120 -0.001 0.000 0.314 167 V C -2.837 173.344 176.094 0.144 0.000 1.064 167 V CA -2.708 59.685 62.300 0.155 0.000 0.952 167 V CB 2.022 33.914 31.823 0.116 0.000 1.020 167 V HN 0.580 nan 8.190 nan 0.000 0.439 168 P HA 0.330 nan 4.420 nan 0.000 0.277 168 P C -1.050 176.329 177.300 0.131 0.000 1.276 168 P CA -0.226 62.930 63.100 0.094 0.000 0.788 168 P CB 0.164 31.940 31.700 0.127 0.000 1.114 169 Y N -0.162 120.199 120.300 0.102 0.000 2.550 169 Y HA 0.069 4.618 4.550 -0.002 0.000 0.343 169 Y C 1.200 177.154 175.900 0.091 0.000 1.245 169 Y CA 0.240 58.392 58.100 0.087 0.000 1.462 169 Y CB -0.476 38.017 38.460 0.056 0.000 1.340 169 Y HN 0.134 nan 8.280 nan 0.000 0.604 170 I N 0.778 121.518 120.570 0.283 0.000 2.577 170 I HA 0.352 4.521 4.170 -0.001 0.000 0.300 170 I C -2.104 174.094 176.117 0.135 0.000 0.990 170 I CA -2.447 58.971 61.300 0.198 0.000 1.283 170 I CB 1.220 39.348 38.000 0.212 0.000 1.411 170 I HN 0.329 nan 8.210 nan 0.000 0.515 171 P HA -0.283 nan 4.420 nan 0.000 0.219 171 P C 1.207 178.514 177.300 0.011 0.000 1.158 171 P CA 2.278 65.407 63.100 0.049 0.000 0.895 171 P CB -0.106 31.624 31.700 0.050 0.000 0.792 172 E N -0.128 120.083 120.200 0.018 0.000 2.267 172 E HA -0.243 4.106 4.350 -0.001 0.000 0.197 172 E C 1.727 178.302 176.600 -0.042 0.000 0.998 172 E CA 0.971 57.366 56.400 -0.009 0.000 0.830 172 E CB -0.917 28.783 29.700 -0.001 0.000 0.751 172 E HN 0.413 nan 8.360 nan 0.000 0.491 173 Q N -0.066 119.703 119.800 -0.052 0.000 2.435 173 Q HA 0.001 4.340 4.340 -0.001 0.000 0.207 173 Q C 1.856 177.681 176.000 -0.291 0.000 0.956 173 Q CA 0.362 56.079 55.803 -0.143 0.000 0.917 173 Q CB 0.228 28.909 28.738 -0.095 0.000 0.997 173 Q HN 0.400 nan 8.270 nan 0.000 0.497 174 I N 0.386 120.824 120.570 -0.221 0.000 2.716 174 I HA -0.161 4.008 4.170 -0.001 0.000 0.259 174 I C 2.031 178.063 176.117 -0.142 0.000 1.172 174 I CA 0.568 61.735 61.300 -0.223 0.000 1.478 174 I CB -0.774 37.151 38.000 -0.125 0.000 1.104 174 I HN 0.171 nan 8.210 nan 0.000 0.439 175 I N 2.461 122.971 120.570 -0.099 0.000 2.091 175 I HA -0.329 3.840 4.170 -0.001 0.000 0.240 175 I C 2.054 178.129 176.117 -0.070 0.000 1.046 175 I CA 2.232 63.492 61.300 -0.068 0.000 1.306 175 I CB -1.728 36.242 38.000 -0.050 0.000 1.018 175 I HN 0.351 nan 8.210 nan 0.000 0.404 176 D N 0.233 120.585 120.400 -0.081 0.000 2.363 176 D HA -0.118 4.521 4.640 -0.001 0.000 0.226 176 D C 1.605 177.859 176.300 -0.076 0.000 1.020 176 D CA 0.559 54.518 54.000 -0.069 0.000 0.892 176 D CB -0.184 40.578 40.800 -0.063 0.000 0.900 176 D HN 0.260 nan 8.370 nan 0.000 0.531 177 K N 0.394 120.733 120.400 -0.102 0.000 2.211 177 K HA 0.126 4.445 4.320 -0.001 0.000 0.201 177 K C 2.100 178.664 176.600 -0.062 0.000 1.052 177 K CA 0.151 56.380 56.287 -0.096 0.000 0.973 177 K CB -0.027 32.385 32.500 -0.147 0.000 0.766 177 K HN 0.310 nan 8.250 nan 0.000 0.466 178 I N 1.119 121.655 120.570 -0.057 0.000 2.151 178 I HA -0.252 3.917 4.170 -0.001 0.000 0.243 178 I C 2.333 178.433 176.117 -0.028 0.000 1.080 178 I CA 1.828 63.106 61.300 -0.037 0.000 1.339 178 I CB -0.703 37.277 38.000 -0.034 0.000 1.039 178 I HN 0.219 nan 8.210 nan 0.000 0.409 179 G N 0.225 109.007 108.800 -0.029 0.000 2.598 179 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.215 179 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.215 179 G C 1.576 176.464 174.900 -0.021 0.000 1.131 179 G CA 0.162 45.248 45.100 -0.022 0.000 0.785 179 G HN 0.165 nan 8.290 nan 0.000 0.539 180 K N 0.123 120.508 120.400 -0.025 0.000 2.418 180 K HA 0.184 4.503 4.320 -0.001 0.000 0.195 180 K C 1.738 178.328 176.600 -0.016 0.000 1.035 180 K CA 0.799 57.073 56.287 -0.022 0.000 1.003 180 K CB 0.605 33.088 32.500 -0.027 0.000 0.793 180 K HN 0.387 nan 8.250 nan 0.000 0.494 181 G N 0.058 108.849 108.800 -0.015 0.000 3.898 181 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.196 181 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.196 181 G C -0.206 174.690 174.900 -0.007 0.000 1.322 181 G CA -0.209 44.886 45.100 -0.009 0.000 0.942 181 G HN 0.286 nan 8.290 nan 0.000 0.400 182 Q N 0.144 119.940 119.800 -0.007 0.000 2.458 182 Q HA 0.718 5.057 4.340 -0.001 0.000 0.282 182 Q C -1.156 174.840 176.000 -0.006 0.000 1.106 182 Q CA -0.646 55.157 55.803 -0.001 0.000 0.814 182 Q CB 2.524 31.267 28.738 0.009 0.000 1.425 182 Q HN 0.544 nan 8.270 nan 0.000 0.437 183 V N 4.257 124.173 119.914 0.002 0.000 2.284 183 V HA 0.458 4.577 4.120 -0.001 0.000 0.274 183 V C -2.044 174.064 176.094 0.023 0.000 1.023 183 V CA -1.278 61.021 62.300 -0.001 0.000 0.808 183 V CB 0.640 32.462 31.823 -0.002 0.000 1.035 183 V HN 0.781 nan 8.190 nan 0.000 0.445 184 P HA 0.378 nan 4.420 nan 0.000 0.274 184 P C -2.731 174.639 177.300 0.117 0.000 1.237 184 P CA -1.425 61.740 63.100 0.109 0.000 0.793 184 P CB 0.306 32.136 31.700 0.216 0.000 0.977 185 P HA 0.166 nan 4.420 nan 0.000 0.272 185 P C -0.322 177.081 177.300 0.173 0.000 1.240 185 P CA 0.085 63.259 63.100 0.123 0.000 0.791 185 P CB 0.376 32.141 31.700 0.108 0.000 0.978 186 S N 0.434 116.216 115.700 0.137 0.000 2.638 186 S HA 0.825 5.294 4.470 -0.001 0.000 0.274 186 S C -1.135 173.538 174.600 0.121 0.000 1.157 186 S CA -0.835 57.459 58.200 0.156 0.000 0.826 186 S CB 1.515 64.791 63.200 0.127 0.000 1.139 186 S HN 0.473 nan 8.310 nan 0.000 0.474 187 M N 2.519 122.194 119.600 0.125 0.000 2.371 187 M HA 0.466 4.945 4.480 -0.001 0.000 0.287 187 M C -0.396 175.964 176.300 0.100 0.000 1.149 187 M CA -0.354 55.005 55.300 0.098 0.000 0.929 187 M CB 2.247 34.902 32.600 0.092 0.000 1.683 187 M HN 1.104 nan 8.290 nan 0.000 0.470 188 S N 3.009 118.758 115.700 0.082 0.000 2.558 188 S HA -0.056 4.413 4.470 -0.001 0.000 0.287 188 S C 0.646 175.305 174.600 0.099 0.000 1.321 188 S CA 0.043 58.300 58.200 0.095 0.000 1.048 188 S CB 0.333 63.576 63.200 0.072 0.000 0.844 188 S HN 0.833 nan 8.310 nan 0.000 0.512 189 Y N 2.401 122.731 120.300 0.049 0.000 2.181 189 Y HA -0.097 4.452 4.550 -0.002 0.000 0.288 189 Y C 2.037 177.959 175.900 0.037 0.000 1.146 189 Y CA 2.277 60.405 58.100 0.048 0.000 1.164 189 Y CB -0.596 37.890 38.460 0.042 0.000 0.982 189 Y HN 0.835 nan 8.280 nan 0.000 0.515 190 E N -0.006 120.179 120.200 -0.025 0.000 2.085 190 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 190 E C 2.339 178.860 176.600 -0.133 0.000 0.994 190 E CA 1.892 58.242 56.400 -0.084 0.000 0.801 190 E CB -0.460 29.258 29.700 0.031 0.000 0.743 190 E HN 0.643 nan 8.360 nan 0.000 0.453 191 M N -0.249 119.305 119.600 -0.077 0.000 2.200 191 M HA -0.053 4.427 4.480 -0.001 0.000 0.265 191 M C 2.053 178.298 176.300 -0.092 0.000 1.066 191 M CA 1.573 56.840 55.300 -0.056 0.000 1.127 191 M CB 0.043 32.639 32.600 -0.007 0.000 1.379 191 M HN 0.178 nan 8.290 nan 0.000 0.420 192 A N 0.520 123.259 122.820 -0.134 0.000 1.902 192 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 192 A C 1.983 179.441 177.584 -0.211 0.000 1.181 192 A CA 1.578 53.533 52.037 -0.137 0.000 0.623 192 A CB -1.000 17.931 19.000 -0.114 0.000 0.818 192 A HN 0.580 nan 8.150 nan 0.000 0.443 193 L N -0.050 120.943 121.223 -0.384 0.000 2.017 193 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 193 L C 2.259 179.024 176.870 -0.176 0.000 1.073 193 L CA 2.829 57.464 54.840 -0.340 0.000 0.745 193 L CB -0.675 41.089 42.059 -0.491 0.000 0.894 193 L HN 0.476 nan 8.230 nan 0.000 0.432 194 E N -0.147 119.967 120.200 -0.144 0.000 2.110 194 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 194 E C 2.081 178.641 176.600 -0.067 0.000 0.988 194 E CA 1.431 57.781 56.400 -0.083 0.000 0.804 194 E CB -0.354 29.311 29.700 -0.058 0.000 0.745 194 E HN 0.560 nan 8.360 nan 0.000 0.458 195 A N 0.018 122.797 122.820 -0.069 0.000 1.908 195 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 195 A C 2.483 180.030 177.584 -0.063 0.000 1.181 195 A CA 1.752 53.760 52.037 -0.050 0.000 0.627 195 A CB -0.805 18.172 19.000 -0.038 0.000 0.818 195 A HN 0.206 nan 8.150 nan 0.000 0.445 196 V N 0.088 119.953 119.914 -0.082 0.000 2.427 196 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 196 V C 2.423 178.470 176.094 -0.079 0.000 1.051 196 V CA 2.282 64.528 62.300 -0.090 0.000 1.048 196 V CB -0.681 31.080 31.823 -0.103 0.000 0.666 196 V HN 0.537 nan 8.190 nan 0.000 0.456 197 K N -0.207 120.150 120.400 -0.072 0.000 2.057 197 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 197 K C 2.094 178.664 176.600 -0.050 0.000 1.049 197 K CA 1.391 57.643 56.287 -0.058 0.000 0.931 197 K CB -0.405 32.064 32.500 -0.052 0.000 0.714 197 K HN 0.332 nan 8.250 nan 0.000 0.440 198 V N 1.439 121.324 119.914 -0.047 0.000 2.343 198 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 198 V C 2.368 178.436 176.094 -0.044 0.000 1.051 198 V CA 2.038 64.315 62.300 -0.039 0.000 1.036 198 V CB -0.693 31.111 31.823 -0.032 0.000 0.654 198 V HN 0.364 nan 8.190 nan 0.000 0.451 199 A N -0.041 122.747 122.820 -0.053 0.000 1.908 199 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 199 A C 2.176 179.727 177.584 -0.056 0.000 1.181 199 A CA 2.021 54.023 52.037 -0.057 0.000 0.627 199 A CB -0.548 18.410 19.000 -0.070 0.000 0.818 199 A HN 0.521 nan 8.150 nan 0.000 0.445 200 I N -0.475 120.059 120.570 -0.060 0.000 2.179 200 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 200 I C 2.513 178.605 176.117 -0.041 0.000 1.088 200 I CA 1.725 62.992 61.300 -0.055 0.000 1.357 200 I CB -0.547 37.419 38.000 -0.056 0.000 1.051 200 I HN 0.431 nan 8.210 nan 0.000 0.409 201 E N 0.421 120.598 120.200 -0.038 0.000 2.058 201 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 201 E C 2.304 178.887 176.600 -0.028 0.000 0.997 201 E CA 1.510 57.892 56.400 -0.030 0.000 0.801 201 E CB -0.155 29.528 29.700 -0.028 0.000 0.746 201 E HN 0.295 nan 8.360 nan 0.000 0.450 202 V N 1.320 121.215 119.914 -0.031 0.000 2.427 202 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 202 V C 2.293 178.371 176.094 -0.028 0.000 1.051 202 V CA 1.749 64.031 62.300 -0.029 0.000 1.048 202 V CB -0.721 31.082 31.823 -0.034 0.000 0.666 202 V HN 0.325 nan 8.190 nan 0.000 0.456 203 A N -0.074 122.727 122.820 -0.032 0.000 1.877 203 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 203 A C 2.230 179.800 177.584 -0.023 0.000 1.186 203 A CA 1.790 53.809 52.037 -0.029 0.000 0.620 203 A CB -0.571 18.406 19.000 -0.038 0.000 0.822 203 A HN 0.477 nan 8.150 nan 0.000 0.443 204 L N -0.636 120.573 121.223 -0.023 0.000 2.012 204 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 204 L C 2.610 179.471 176.870 -0.015 0.000 1.073 204 L CA 1.884 56.714 54.840 -0.018 0.000 0.748 204 L CB -0.638 41.410 42.059 -0.018 0.000 0.891 204 L HN 0.482 nan 8.230 nan 0.000 0.431 205 E N -0.465 119.726 120.200 -0.016 0.000 2.204 205 E HA -0.266 4.083 4.350 -0.001 0.000 0.195 205 E C 2.003 178.596 176.600 -0.013 0.000 0.990 205 E CA 0.999 57.391 56.400 -0.014 0.000 0.821 205 E CB 0.028 29.719 29.700 -0.015 0.000 0.750 205 E HN 0.338 nan 8.360 nan 0.000 0.477 206 E N 0.881 121.072 120.200 -0.014 0.000 2.106 206 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 206 E C 0.784 177.378 176.600 -0.009 0.000 0.984 206 E CA 0.548 56.941 56.400 -0.012 0.000 0.806 206 E CB 0.049 29.741 29.700 -0.014 0.000 0.750 206 E HN 0.150 nan 8.360 nan 0.000 0.458 207 L N 2.169 123.386 121.223 -0.009 0.000 2.697 207 L HA 0.109 4.448 4.340 -0.001 0.000 0.239 207 L C -0.093 176.773 176.870 -0.006 0.000 1.430 207 L CA -0.277 54.559 54.840 -0.006 0.000 1.193 207 L CB -1.086 40.969 42.059 -0.006 0.000 1.516 207 L HN 0.228 nan 8.230 nan 0.000 0.439 208 L N 0.000 121.219 121.223 -0.006 0.000 2.949 208 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 208 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 208 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502