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 3c3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKVFLVDDH EVVRRGLVDL LGADPELDVV GEAGSVAEAM ARVPAARPDV DATA SEQUENCE AVLDVRLPDG NGIELCRDLL SRMPDLRCLI LTSYTSDEAM LDAILAGASG DATA SEQUENCE YVVKDIKGME LARAVKDVGA GRSLLDNRAA AALMAKLRGA AEKQDPLSGL DATA SEQUENCE TDQERTLLGL LSEGLTNKQI ADRMFLAEKT VKNYVSRLLA KLGMERRTQA DATA SEQUENCE AVFATELKRS R 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 V N 2.069 121.981 119.914 -0.003 0.000 2.347 2 V HA 0.397 4.517 4.120 0.000 0.000 0.280 2 V C -0.390 175.708 176.094 0.005 0.000 1.021 2 V CA -0.778 61.522 62.300 -0.000 0.000 0.847 2 V CB 1.526 33.346 31.823 -0.006 0.000 0.990 2 V HN 0.644 nan 8.190 nan 0.000 0.444 3 K N 3.813 124.223 120.400 0.016 0.000 2.312 3 K HA 0.581 4.901 4.320 0.000 0.000 0.287 3 K C -0.819 175.808 176.600 0.045 0.000 1.062 3 K CA -0.293 56.011 56.287 0.029 0.000 0.934 3 K CB 1.485 34.009 32.500 0.039 0.000 1.027 3 K HN 0.474 nan 8.250 nan 0.000 0.478 4 V N 4.392 124.332 119.914 0.043 0.000 2.555 4 V HA 0.389 4.509 4.120 0.000 0.000 0.302 4 V C -0.861 175.288 176.094 0.092 0.000 1.038 4 V CA -0.927 61.408 62.300 0.059 0.000 0.887 4 V CB 1.140 32.974 31.823 0.017 0.000 0.991 4 V HN 0.599 nan 8.190 nan 0.000 0.434 5 F N 4.804 124.752 119.950 -0.004 0.000 2.458 5 F HA 0.686 5.213 4.527 -0.000 0.000 0.336 5 F C -0.395 175.406 175.800 0.002 0.000 1.114 5 F CA -0.629 57.371 58.000 -0.001 0.000 0.987 5 F CB 1.283 40.284 39.000 0.001 0.000 1.130 5 F HN 0.305 nan 8.300 nan 0.000 0.458 6 L N 6.684 127.830 121.223 -0.129 0.000 2.289 6 L HA 0.604 4.944 4.340 0.000 0.000 0.285 6 L C -1.034 175.907 176.870 0.117 0.000 1.049 6 L CA -1.031 53.807 54.840 -0.003 0.000 0.804 6 L CB 1.485 43.485 42.059 -0.099 0.000 1.195 6 L HN 0.298 nan 8.230 nan 0.000 0.428 7 V N 2.200 122.217 119.914 0.171 0.000 2.380 7 V HA 0.496 4.616 4.120 0.000 0.000 0.286 7 V C -0.707 175.444 176.094 0.096 0.000 1.015 7 V CA -0.454 61.947 62.300 0.168 0.000 0.834 7 V CB 1.606 33.540 31.823 0.185 0.000 1.009 7 V HN 0.773 nan 8.190 nan 0.000 0.428 8 D N 2.838 123.278 120.400 0.066 0.000 2.836 8 D HA 0.158 4.798 4.640 0.000 0.000 0.215 8 D C -0.358 175.945 176.300 0.005 0.000 1.255 8 D CA -0.272 53.759 54.000 0.051 0.000 0.822 8 D CB 2.875 43.719 40.800 0.075 0.000 1.656 8 D HN 0.643 nan 8.370 nan 0.000 0.511 9 D N 0.218 120.570 120.400 -0.080 0.000 2.355 9 D HA -0.050 4.590 4.640 0.000 0.000 0.218 9 D C -0.006 176.158 176.300 -0.226 0.000 1.004 9 D CA 0.739 54.638 54.000 -0.168 0.000 0.880 9 D CB 0.022 40.691 40.800 -0.219 0.000 0.911 9 D HN 0.226 nan 8.370 nan 0.000 0.528 10 H N 1.008 120.130 119.070 0.087 0.000 2.552 10 H HA 0.117 4.673 4.556 0.000 0.000 0.311 10 H C 1.049 176.393 175.328 0.027 0.000 1.071 10 H CA -0.335 55.778 56.048 0.109 0.000 1.307 10 H CB 1.869 31.769 29.762 0.231 0.000 1.416 10 H HN 0.094 nan 8.280 nan 0.000 0.464 11 E N 3.186 123.462 120.200 0.127 0.000 2.097 11 E HA -0.131 4.219 4.350 0.000 0.000 0.196 11 E C 1.559 178.149 176.600 -0.016 0.000 1.000 11 E CA 1.006 57.432 56.400 0.043 0.000 0.804 11 E CB 0.230 29.955 29.700 0.041 0.000 0.740 11 E HN 0.423 nan 8.360 nan 0.000 0.454 12 V N 0.634 120.514 119.914 -0.058 0.000 2.453 12 V HA -0.250 3.870 4.120 0.000 0.000 0.252 12 V C 2.542 178.458 176.094 -0.298 0.000 1.068 12 V CA 1.536 63.684 62.300 -0.252 0.000 1.070 12 V CB -0.260 31.236 31.823 -0.545 0.000 0.664 12 V HN 0.146 nan 8.190 nan 0.000 0.461 13 V N -0.766 119.017 119.914 -0.218 0.000 2.535 13 V HA -0.103 4.017 4.120 0.000 0.000 0.246 13 V C 2.478 178.529 176.094 -0.072 0.000 1.045 13 V CA 1.432 63.644 62.300 -0.147 0.000 1.058 13 V CB -0.612 31.198 31.823 -0.021 0.000 0.689 13 V HN 0.441 nan 8.190 nan 0.000 0.461 14 R N 0.305 120.780 120.500 -0.042 0.000 2.081 14 R HA -0.171 4.169 4.340 0.000 0.000 0.235 14 R C 2.658 178.920 176.300 -0.062 0.000 1.131 14 R CA 1.930 58.004 56.100 -0.045 0.000 0.960 14 R CB -0.470 29.807 30.300 -0.038 0.000 0.856 14 R HN 0.555 nan 8.270 nan 0.000 0.436 15 R N 0.710 121.170 120.500 -0.068 0.000 2.075 15 R HA -0.020 4.321 4.340 0.000 0.000 0.232 15 R C 2.397 178.655 176.300 -0.070 0.000 1.126 15 R CA 1.608 57.668 56.100 -0.067 0.000 0.963 15 R CB -1.945 28.316 30.300 -0.064 0.000 0.858 15 R HN 0.489 nan 8.270 nan 0.000 0.435 16 G N 0.791 109.538 108.800 -0.088 0.000 2.442 16 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 16 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 16 G C 1.703 176.566 174.900 -0.062 0.000 1.141 16 G CA 0.996 46.047 45.100 -0.082 0.000 0.763 16 G HN 0.437 nan 8.290 nan 0.000 0.554 17 L N 0.035 121.223 121.223 -0.058 0.000 2.156 17 L HA -0.002 4.338 4.340 0.000 0.000 0.208 17 L C 2.926 179.766 176.870 -0.050 0.000 1.095 17 L CA 0.130 54.942 54.840 -0.047 0.000 0.770 17 L CB -0.301 41.735 42.059 -0.037 0.000 0.914 17 L HN 0.084 nan 8.230 nan 0.000 0.439 18 V N -0.074 119.805 119.914 -0.057 0.000 2.358 18 V HA -0.275 3.845 4.120 0.000 0.000 0.246 18 V C 2.112 178.177 176.094 -0.048 0.000 1.047 18 V CA 1.802 64.068 62.300 -0.058 0.000 1.035 18 V CB -0.419 31.366 31.823 -0.063 0.000 0.658 18 V HN 0.422 nan 8.190 nan 0.000 0.452 19 D N -0.116 120.256 120.400 -0.046 0.000 2.092 19 D HA -0.178 4.462 4.640 0.000 0.000 0.193 19 D C 1.948 178.226 176.300 -0.036 0.000 0.994 19 D CA 1.426 55.403 54.000 -0.040 0.000 0.828 19 D CB -0.390 40.386 40.800 -0.040 0.000 0.963 19 D HN 0.348 nan 8.370 nan 0.000 0.450 20 L N 0.248 121.448 121.223 -0.038 0.000 1.994 20 L HA -0.119 4.221 4.340 0.000 0.000 0.208 20 L C 2.043 178.892 176.870 -0.035 0.000 1.071 20 L CA 1.503 56.322 54.840 -0.035 0.000 0.745 20 L CB -0.620 41.418 42.059 -0.036 0.000 0.892 20 L HN -0.041 nan 8.230 nan 0.000 0.431 21 L N -0.125 121.075 121.223 -0.038 0.000 2.291 21 L HA 0.037 4.377 4.340 0.000 0.000 0.214 21 L C 2.471 179.321 176.870 -0.033 0.000 1.120 21 L CA 1.367 56.185 54.840 -0.036 0.000 0.799 21 L CB -1.282 40.753 42.059 -0.039 0.000 0.925 21 L HN 0.385 nan 8.230 nan 0.000 0.446 22 G N -0.902 107.878 108.800 -0.033 0.000 2.443 22 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 22 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 22 G C 1.692 176.577 174.900 -0.025 0.000 1.131 22 G CA 0.640 45.723 45.100 -0.030 0.000 0.775 22 G HN 0.449 nan 8.290 nan 0.000 0.547 23 A N -0.461 122.344 122.820 -0.025 0.000 2.121 23 A HA 0.087 4.407 4.320 0.000 0.000 0.218 23 A C 1.037 178.608 177.584 -0.020 0.000 1.154 23 A CA 0.715 52.740 52.037 -0.021 0.000 0.679 23 A CB 0.023 19.011 19.000 -0.021 0.000 0.795 23 A HN 0.265 nan 8.150 nan 0.000 0.458 24 D N -0.343 120.043 120.400 -0.022 0.000 2.427 24 D HA 0.254 4.894 4.640 0.000 0.000 0.226 24 D C -1.956 174.333 176.300 -0.019 0.000 1.076 24 D CA -1.748 52.239 54.000 -0.021 0.000 0.849 24 D CB 1.557 42.342 40.800 -0.025 0.000 1.052 24 D HN 0.074 nan 8.370 nan 0.000 0.515 25 P HA -0.084 nan 4.420 nan 0.000 0.234 25 P C 0.823 178.115 177.300 -0.013 0.000 1.167 25 P CA 0.567 63.658 63.100 -0.014 0.000 0.763 25 P CB 0.509 32.202 31.700 -0.012 0.000 0.835 26 E N -0.145 120.046 120.200 -0.015 0.000 2.385 26 E HA 0.045 4.395 4.350 0.000 0.000 0.194 26 E C 0.503 177.095 176.600 -0.014 0.000 1.013 26 E CA 0.241 56.633 56.400 -0.014 0.000 0.866 26 E CB -0.289 29.402 29.700 -0.015 0.000 0.832 26 E HN 0.199 nan 8.360 nan 0.000 0.500 27 L N 0.653 121.866 121.223 -0.017 0.000 2.334 27 L HA 0.489 4.829 4.340 0.000 0.000 0.272 27 L C -0.814 176.046 176.870 -0.016 0.000 1.020 27 L CA -1.082 53.748 54.840 -0.017 0.000 0.812 27 L CB 1.569 43.614 42.059 -0.023 0.000 1.264 27 L HN -0.079 nan 8.230 nan 0.000 0.439 28 D N 1.312 121.704 120.400 -0.013 0.000 2.386 28 D HA 0.245 4.885 4.640 0.000 0.000 0.247 28 D C -0.934 175.356 176.300 -0.017 0.000 1.336 28 D CA -0.349 53.643 54.000 -0.014 0.000 0.976 28 D CB 1.809 42.605 40.800 -0.006 0.000 1.257 28 D HN 0.072 nan 8.370 nan 0.000 0.570 29 V N 4.320 124.214 119.914 -0.035 0.000 2.450 29 V HA 0.042 4.162 4.120 0.000 0.000 0.281 29 V C 1.683 177.740 176.094 -0.062 0.000 1.019 29 V CA 0.167 62.432 62.300 -0.059 0.000 1.062 29 V CB 0.843 32.616 31.823 -0.085 0.000 0.979 29 V HN 0.570 nan 8.190 nan 0.000 0.477 30 V N 2.070 121.955 119.914 -0.048 0.000 3.578 30 V HA 0.747 4.867 4.120 0.000 0.000 0.290 30 V C 0.746 176.802 176.094 -0.064 0.000 1.376 30 V CA 0.667 62.959 62.300 -0.013 0.000 1.083 30 V CB -0.154 31.708 31.823 0.065 0.000 0.911 30 V HN 0.976 nan 8.190 nan 0.000 0.433 31 G N -0.536 108.065 108.800 -0.332 0.000 2.368 31 G HA2 0.582 4.542 3.960 0.000 0.000 0.293 31 G HA3 0.582 4.542 3.960 0.000 0.000 0.293 31 G C -1.921 172.124 174.900 -1.426 0.000 1.467 31 G CA -0.616 44.051 45.100 -0.721 0.000 0.804 31 G HN 0.236 nan 8.290 nan 0.000 0.535 32 E N -1.233 118.319 120.200 -1.079 0.000 2.383 32 E HA 0.723 5.073 4.350 0.000 0.000 0.275 32 E C -0.568 175.918 176.600 -0.190 0.000 0.918 32 E CA -0.805 55.193 56.400 -0.670 0.000 0.764 32 E CB 2.621 32.145 29.700 -0.293 0.000 1.252 32 E HN 1.083 nan 8.360 nan 0.000 0.449 33 A N 0.326 123.196 122.820 0.083 0.000 2.574 33 A HA 0.696 5.016 4.320 0.000 0.000 0.297 33 A C -0.083 177.568 177.584 0.113 0.000 1.062 33 A CA -0.299 51.861 52.037 0.206 0.000 0.686 33 A CB 1.597 20.837 19.000 0.399 0.000 1.285 33 A HN 0.659 nan 8.150 nan 0.000 0.403 34 G N 0.087 108.928 108.800 0.069 0.000 3.735 34 G HA2 0.507 4.467 3.960 0.000 0.000 0.283 34 G HA3 0.507 4.467 3.960 0.000 0.000 0.283 34 G C 0.162 175.073 174.900 0.017 0.000 1.007 34 G CA 0.776 45.893 45.100 0.029 0.000 0.821 34 G HN 1.794 nan 8.290 nan 0.000 0.505 35 S N -2.018 113.704 115.700 0.037 0.000 2.611 35 S HA 0.369 4.840 4.470 0.000 0.000 0.268 35 S C 0.717 175.333 174.600 0.026 0.000 1.156 35 S CA -0.111 58.101 58.200 0.021 0.000 0.817 35 S CB 1.378 64.585 63.200 0.012 0.000 1.122 35 S HN 0.018 nan 8.310 nan 0.000 0.466 36 V N 1.527 121.448 119.914 0.013 0.000 2.255 36 V HA -0.153 3.967 4.120 0.000 0.000 0.247 36 V C 3.080 179.174 176.094 -0.000 0.000 1.051 36 V CA 2.802 65.106 62.300 0.006 0.000 1.018 36 V CB -1.669 30.155 31.823 0.002 0.000 0.641 36 V HN 1.045 nan 8.190 nan 0.000 0.445 37 A N -0.525 122.296 122.820 0.003 0.000 1.877 37 A HA -0.250 4.070 4.320 0.000 0.000 0.216 37 A C 2.170 179.757 177.584 0.005 0.000 1.186 37 A CA 1.959 53.996 52.037 0.000 0.000 0.620 37 A CB -0.523 18.479 19.000 0.003 0.000 0.822 37 A HN 0.641 nan 8.150 nan 0.000 0.443 38 E N -0.254 119.960 120.200 0.022 0.000 2.058 38 E HA -0.142 4.208 4.350 0.000 0.000 0.194 38 E C 2.346 178.972 176.600 0.042 0.000 0.997 38 E CA 1.046 57.473 56.400 0.046 0.000 0.801 38 E CB -0.330 29.412 29.700 0.070 0.000 0.746 38 E HN 0.610 nan 8.360 nan 0.000 0.450 39 A N 1.125 123.962 122.820 0.028 0.000 1.908 39 A HA -0.207 4.114 4.320 0.000 0.000 0.218 39 A C 2.128 179.623 177.584 -0.148 0.000 1.181 39 A CA 1.382 53.378 52.037 -0.068 0.000 0.627 39 A CB -0.326 18.651 19.000 -0.038 0.000 0.818 39 A HN 0.127 nan 8.150 nan 0.000 0.445 40 M N -0.441 119.112 119.600 -0.078 0.000 2.117 40 M HA -0.074 4.406 4.480 0.000 0.000 0.262 40 M C 2.454 178.712 176.300 -0.071 0.000 1.065 40 M CA 1.498 56.752 55.300 -0.076 0.000 1.114 40 M CB -1.560 31.015 32.600 -0.042 0.000 1.361 40 M HN 0.488 nan 8.290 nan 0.000 0.408 41 A N -0.030 122.763 122.820 -0.045 0.000 1.897 41 A HA -0.123 4.197 4.320 0.000 0.000 0.215 41 A C 2.334 179.895 177.584 -0.038 0.000 1.181 41 A CA 1.334 53.354 52.037 -0.028 0.000 0.620 41 A CB -0.357 18.642 19.000 -0.002 0.000 0.821 41 A HN 0.498 nan 8.150 nan 0.000 0.443 42 R N -1.085 119.383 120.500 -0.053 0.000 2.156 42 R HA 0.110 4.450 4.340 0.000 0.000 0.207 42 R C 1.891 178.064 176.300 -0.212 0.000 1.040 42 R CA 0.896 56.983 56.100 -0.022 0.000 1.013 42 R CB -0.310 30.110 30.300 0.201 0.000 0.931 42 R HN 0.318 nan 8.270 nan 0.000 0.465 43 V N 1.921 121.518 119.914 -0.528 0.000 2.343 43 V HA -0.119 4.001 4.120 0.000 0.000 0.247 43 V C -1.008 174.937 176.094 -0.248 0.000 1.051 43 V CA 1.726 63.647 62.300 -0.631 0.000 1.036 43 V CB -0.915 30.505 31.823 -0.672 0.000 0.654 43 V HN 0.193 nan 8.190 nan 0.000 0.451 44 P HA -0.004 nan 4.420 nan 0.000 0.229 44 P C 1.363 178.634 177.300 -0.049 0.000 1.160 44 P CA 1.384 64.432 63.100 -0.088 0.000 0.777 44 P CB -0.009 31.649 31.700 -0.069 0.000 0.814 45 A N -0.034 122.763 122.820 -0.039 0.000 1.935 45 A HA 0.185 4.505 4.320 0.000 0.000 0.214 45 A C 2.175 179.774 177.584 0.025 0.000 1.178 45 A CA 1.426 53.463 52.037 0.000 0.000 0.640 45 A CB -1.192 17.818 19.000 0.016 0.000 0.825 45 A HN 0.179 nan 8.150 nan 0.000 0.447 46 A N -1.048 121.799 122.820 0.045 0.000 2.081 46 A HA 0.192 4.512 4.320 0.000 0.000 0.214 46 A C 0.976 178.598 177.584 0.063 0.000 1.158 46 A CA 0.313 52.409 52.037 0.098 0.000 0.724 46 A CB -0.127 19.021 19.000 0.247 0.000 0.826 46 A HN 0.386 nan 8.150 nan 0.000 0.463 47 R N -1.114 119.395 120.500 0.016 0.000 3.188 47 R HA -0.123 4.217 4.340 0.000 0.000 0.247 47 R C -2.475 173.843 176.300 0.030 0.000 0.918 47 R CA 0.894 56.997 56.100 0.005 0.000 0.629 47 R CB -2.614 27.690 30.300 0.005 0.000 1.087 47 R HN 0.515 nan 8.270 nan 0.000 0.462 48 P HA 0.072 nan 4.420 nan 0.000 0.272 48 P C 0.359 177.682 177.300 0.038 0.000 1.240 48 P CA -0.223 62.923 63.100 0.077 0.000 0.791 48 P CB 0.663 32.453 31.700 0.150 0.000 0.978 49 D N -0.718 119.703 120.400 0.036 0.000 2.194 49 D HA 0.031 4.671 4.640 0.000 0.000 0.204 49 D C 0.389 176.702 176.300 0.022 0.000 0.964 49 D CA 1.255 55.267 54.000 0.020 0.000 0.846 49 D CB 0.241 41.049 40.800 0.014 0.000 0.962 49 D HN 0.118 nan 8.370 nan 0.000 0.490 50 V N 0.315 120.253 119.914 0.039 0.000 2.760 50 V HA 0.626 4.746 4.120 0.000 0.000 0.309 50 V C -0.586 175.555 176.094 0.079 0.000 1.077 50 V CA -1.262 61.064 62.300 0.043 0.000 0.910 50 V CB 2.014 33.854 31.823 0.028 0.000 1.008 50 V HN 0.041 nan 8.190 nan 0.000 0.424 51 A N 3.647 126.511 122.820 0.074 0.000 2.288 51 A HA 0.845 5.165 4.320 0.000 0.000 0.320 51 A C -0.732 176.914 177.584 0.103 0.000 1.217 51 A CA -0.553 51.551 52.037 0.113 0.000 0.840 51 A CB 1.327 20.368 19.000 0.068 0.000 1.179 51 A HN 0.748 nan 8.150 nan 0.000 0.504 52 V N 3.889 123.875 119.914 0.119 0.000 2.370 52 V HA 0.545 4.665 4.120 0.000 0.000 0.283 52 V C -0.335 175.825 176.094 0.110 0.000 1.023 52 V CA -0.239 62.119 62.300 0.096 0.000 0.857 52 V CB 1.026 32.886 31.823 0.060 0.000 0.985 52 V HN 0.809 nan 8.190 nan 0.000 0.443 53 L N 4.256 125.543 121.223 0.108 0.000 2.422 53 L HA 0.641 4.981 4.340 0.000 0.000 0.264 53 L C -1.146 175.784 176.870 0.100 0.000 0.984 53 L CA -0.364 54.538 54.840 0.102 0.000 0.819 53 L CB 2.605 44.720 42.059 0.092 0.000 1.330 53 L HN 0.807 nan 8.230 nan 0.000 0.410 54 D N 2.276 122.731 120.400 0.091 0.000 2.256 54 D HA 0.259 4.899 4.640 0.000 0.000 0.246 54 D C 0.594 176.938 176.300 0.074 0.000 1.042 54 D CA -0.595 53.460 54.000 0.092 0.000 0.841 54 D CB 2.172 43.036 40.800 0.107 0.000 1.223 54 D HN 0.214 nan 8.370 nan 0.000 0.470 55 V N 2.998 122.954 119.914 0.069 0.000 2.469 55 V HA -0.126 3.995 4.120 0.000 0.000 0.251 55 V C 1.394 177.516 176.094 0.047 0.000 1.064 55 V CA 1.417 63.749 62.300 0.054 0.000 1.066 55 V CB -0.582 31.270 31.823 0.049 0.000 0.667 55 V HN 0.609 nan 8.190 nan 0.000 0.461 56 R N 0.367 120.900 120.500 0.054 0.000 2.221 56 R HA 0.528 4.868 4.340 0.000 0.000 0.327 56 R C -1.134 175.179 176.300 0.021 0.000 1.033 56 R CA -0.178 55.948 56.100 0.042 0.000 0.887 56 R CB 0.470 30.805 30.300 0.059 0.000 1.057 56 R HN 0.332 nan 8.270 nan 0.000 0.455 57 L N 5.679 126.907 121.223 0.008 0.000 2.350 57 L HA 0.494 4.834 4.340 0.000 0.000 0.260 57 L C -1.552 175.310 176.870 -0.014 0.000 1.015 57 L CA -2.085 52.750 54.840 -0.009 0.000 0.821 57 L CB 2.809 44.871 42.059 0.004 0.000 1.370 57 L HN 0.563 nan 8.230 nan 0.000 0.416 58 P HA -0.044 nan 4.420 nan 0.000 0.231 58 P C -0.128 177.167 177.300 -0.009 0.000 1.168 58 P CA 0.849 63.938 63.100 -0.019 0.000 0.779 58 P CB 0.157 31.842 31.700 -0.025 0.000 0.844 59 D N -1.464 118.933 120.400 -0.005 0.000 2.740 59 D HA 0.373 5.013 4.640 0.000 0.000 0.301 59 D C 0.741 177.040 176.300 -0.001 0.000 1.408 59 D CA -0.542 53.456 54.000 -0.003 0.000 0.808 59 D CB 0.476 41.275 40.800 -0.002 0.000 1.128 59 D HN 0.181 nan 8.370 nan 0.000 0.465 60 G N 0.532 109.332 108.800 0.001 0.000 2.366 60 G HA2 0.243 4.203 3.960 0.000 0.000 0.190 60 G HA3 0.243 4.203 3.960 0.000 0.000 0.190 60 G C -1.578 173.327 174.900 0.007 0.000 1.299 60 G CA -0.158 44.944 45.100 0.003 0.000 1.056 60 G HN 0.658 nan 8.290 nan 0.000 0.468 61 N N -1.882 116.824 118.700 0.011 0.000 3.046 61 N HA 0.538 5.278 4.740 0.000 0.000 0.243 61 N C 0.964 176.486 175.510 0.020 0.000 1.452 61 N CA 0.603 53.663 53.050 0.017 0.000 0.882 61 N CB 0.893 39.391 38.487 0.019 0.000 1.425 61 N HN 1.240 nan 8.380 nan 0.000 0.517 62 G N -0.298 108.519 108.800 0.028 0.000 2.471 62 G HA2 -0.065 3.895 3.960 0.000 0.000 0.219 62 G HA3 -0.065 3.895 3.960 0.000 0.000 0.219 62 G C 0.830 175.747 174.900 0.028 0.000 1.125 62 G CA 0.721 45.840 45.100 0.032 0.000 0.775 62 G HN 0.535 nan 8.290 nan 0.000 0.548 63 I N 0.985 121.571 120.570 0.026 0.000 2.163 63 I HA -0.114 4.056 4.170 0.000 0.000 0.240 63 I C 2.479 178.607 176.117 0.017 0.000 1.081 63 I CA 1.185 62.499 61.300 0.024 0.000 1.353 63 I CB -1.208 36.806 38.000 0.023 0.000 1.054 63 I HN 0.334 nan 8.210 nan 0.000 0.407 64 E N 1.161 121.370 120.200 0.014 0.000 2.086 64 E HA -0.292 4.058 4.350 0.000 0.000 0.200 64 E C 2.315 178.918 176.600 0.004 0.000 1.012 64 E CA 1.855 58.260 56.400 0.008 0.000 0.812 64 E CB -0.133 29.571 29.700 0.007 0.000 0.743 64 E HN 0.318 nan 8.360 nan 0.000 0.453 65 L N 0.635 121.861 121.223 0.005 0.000 2.056 65 L HA -0.127 4.213 4.340 0.000 0.000 0.207 65 L C 2.448 179.315 176.870 -0.005 0.000 1.078 65 L CA 1.624 56.462 54.840 -0.002 0.000 0.749 65 L CB -0.633 41.427 42.059 0.002 0.000 0.901 65 L HN 0.272 nan 8.230 nan 0.000 0.433 66 C N -0.275 119.028 119.300 0.006 0.000 2.432 66 C HA -0.149 4.311 4.460 0.000 0.000 0.277 66 C C 2.886 177.877 174.990 0.001 0.000 1.249 66 C CA 1.140 60.162 59.018 0.006 0.000 1.725 66 C CB -1.093 26.659 27.740 0.020 0.000 2.028 66 C HN 0.596 nan 8.230 nan 0.000 0.477 67 R N 0.964 121.466 120.500 0.004 0.000 2.083 67 R HA -0.163 4.178 4.340 0.000 0.000 0.237 67 R C 1.614 177.911 176.300 -0.005 0.000 1.137 67 R CA 2.229 58.330 56.100 0.002 0.000 0.951 67 R CB -0.368 29.934 30.300 0.004 0.000 0.851 67 R HN 0.488 nan 8.270 nan 0.000 0.434 68 D N 0.380 120.774 120.400 -0.009 0.000 2.123 68 D HA -0.118 4.522 4.640 0.000 0.000 0.200 68 D C 2.009 178.295 176.300 -0.024 0.000 0.976 68 D CA 0.901 54.892 54.000 -0.015 0.000 0.831 68 D CB -0.176 40.614 40.800 -0.017 0.000 0.974 68 D HN 0.248 nan 8.370 nan 0.000 0.469 69 L N 0.215 121.420 121.223 -0.030 0.000 2.046 69 L HA -0.124 4.216 4.340 0.000 0.000 0.208 69 L C 2.444 179.295 176.870 -0.033 0.000 1.077 69 L CA 0.718 55.532 54.840 -0.044 0.000 0.747 69 L CB -0.261 41.764 42.059 -0.057 0.000 0.896 69 L HN 0.048 nan 8.230 nan 0.000 0.432 70 L N -0.641 120.570 121.223 -0.021 0.000 2.201 70 L HA -0.169 4.171 4.340 0.000 0.000 0.212 70 L C 2.800 179.662 176.870 -0.013 0.000 1.105 70 L CA 1.313 56.145 54.840 -0.014 0.000 0.775 70 L CB -0.431 41.625 42.059 -0.006 0.000 0.913 70 L HN 0.393 nan 8.230 nan 0.000 0.440 71 S N -0.443 115.249 115.700 -0.013 0.000 2.428 71 S HA -0.134 4.336 4.470 0.000 0.000 0.230 71 S C 2.029 176.620 174.600 -0.014 0.000 1.014 71 S CA 0.540 58.734 58.200 -0.011 0.000 0.957 71 S CB -0.120 63.075 63.200 -0.009 0.000 0.784 71 S HN 0.385 nan 8.310 nan 0.000 0.499 72 R N -0.218 120.270 120.500 -0.020 0.000 2.189 72 R HA 0.395 4.735 4.340 0.000 0.000 0.203 72 R C 0.267 176.554 176.300 -0.023 0.000 1.012 72 R CA 0.632 56.719 56.100 -0.022 0.000 1.015 72 R CB 0.068 30.351 30.300 -0.029 0.000 0.938 72 R HN 0.403 nan 8.270 nan 0.000 0.472 73 M N 0.498 120.084 119.600 -0.025 0.000 2.067 73 M HA 0.244 4.724 4.480 0.000 0.000 0.214 73 M C -2.197 174.091 176.300 -0.018 0.000 0.891 73 M CA -1.706 53.579 55.300 -0.024 0.000 0.697 73 M CB 2.282 34.861 32.600 -0.036 0.000 1.616 73 M HN -0.213 nan 8.290 nan 0.000 0.354 74 P HA -0.126 nan 4.420 nan 0.000 0.219 74 P C 0.353 177.647 177.300 -0.009 0.000 1.146 74 P CA 1.304 64.398 63.100 -0.010 0.000 0.808 74 P CB 0.241 31.936 31.700 -0.008 0.000 0.779 75 D N -1.416 118.979 120.400 -0.009 0.000 2.339 75 D HA 0.047 4.687 4.640 0.000 0.000 0.217 75 D C 0.618 176.913 176.300 -0.008 0.000 1.050 75 D CA -0.058 53.937 54.000 -0.008 0.000 0.856 75 D CB -0.240 40.556 40.800 -0.007 0.000 0.922 75 D HN 0.119 nan 8.370 nan 0.000 0.518 76 L N 1.770 122.987 121.223 -0.010 0.000 2.455 76 L HA 0.089 4.429 4.340 0.000 0.000 0.272 76 L C 0.098 176.967 176.870 -0.003 0.000 1.174 76 L CA 0.025 54.860 54.840 -0.009 0.000 0.869 76 L CB 0.324 42.372 42.059 -0.018 0.000 1.130 76 L HN -0.215 nan 8.230 nan 0.000 0.474 77 R N 4.481 124.982 120.500 0.003 0.000 2.254 77 R HA 0.441 4.781 4.340 0.000 0.000 0.318 77 R C -0.970 175.343 176.300 0.021 0.000 1.031 77 R CA -0.503 55.601 56.100 0.007 0.000 0.905 77 R CB 0.578 30.880 30.300 0.003 0.000 1.050 77 R HN 0.586 nan 8.270 nan 0.000 0.456 78 C N 4.961 124.278 119.300 0.029 0.000 2.301 78 C HA 0.468 4.928 4.460 0.000 0.000 0.323 78 C C -0.272 174.767 174.990 0.081 0.000 1.265 78 C CA -0.818 58.230 59.018 0.049 0.000 1.503 78 C CB 0.149 27.912 27.740 0.039 0.000 2.195 78 C HN 0.679 nan 8.230 nan 0.000 0.477 79 L N 4.734 126.024 121.223 0.111 0.000 2.342 79 L HA 0.528 4.868 4.340 0.000 0.000 0.276 79 L C -0.319 176.673 176.870 0.203 0.000 0.997 79 L CA -0.399 54.559 54.840 0.198 0.000 0.838 79 L CB 1.099 43.265 42.059 0.180 0.000 1.224 79 L HN 0.610 nan 8.230 nan 0.000 0.416 80 I N 3.272 123.965 120.570 0.205 0.000 2.441 80 I HA 0.027 4.197 4.170 0.000 0.000 0.287 80 I C 1.316 177.561 176.117 0.213 0.000 1.049 80 I CA -0.121 61.273 61.300 0.158 0.000 1.381 80 I CB 1.638 39.696 38.000 0.097 0.000 1.409 80 I HN 0.658 nan 8.210 nan 0.000 0.523 81 L N 4.163 125.492 121.223 0.177 0.000 2.012 81 L HA -0.206 4.134 4.340 0.000 0.000 0.210 81 L C 2.378 179.366 176.870 0.197 0.000 1.073 81 L CA 1.820 56.776 54.840 0.194 0.000 0.748 81 L CB -0.453 41.685 42.059 0.133 0.000 0.891 81 L HN 0.817 nan 8.230 nan 0.000 0.431 82 T N -5.191 109.437 114.554 0.122 0.000 3.160 82 T HA 0.003 4.353 4.350 0.000 0.000 0.257 82 T C 1.607 176.314 174.700 0.013 0.000 1.147 82 T CA 0.586 62.731 62.100 0.076 0.000 1.064 82 T CB 0.035 68.939 68.868 0.060 0.000 0.949 82 T HN 0.092 nan 8.240 nan 0.000 0.526 83 S N 0.409 116.086 115.700 -0.038 0.000 2.561 83 S HA 0.199 4.670 4.470 0.000 0.000 0.225 83 S C -0.412 173.871 174.600 -0.528 0.000 0.977 83 S CA -0.027 58.011 58.200 -0.270 0.000 0.926 83 S CB -0.258 62.737 63.200 -0.340 0.000 0.769 83 S HN 0.653 nan 8.310 nan 0.000 0.533 84 Y N 0.533 120.870 120.300 0.062 0.000 2.429 84 Y HA 0.272 4.822 4.550 0.000 0.000 0.342 84 Y C 1.666 177.590 175.900 0.040 0.000 1.004 84 Y CA -1.078 57.055 58.100 0.055 0.000 1.075 84 Y CB 0.900 39.390 38.460 0.051 0.000 1.214 84 Y HN 0.008 nan 8.280 nan 0.000 0.455 85 T N -2.539 112.111 114.554 0.160 0.000 3.035 85 T HA 0.073 4.423 4.350 0.000 0.000 0.268 85 T C 0.420 175.181 174.700 0.102 0.000 1.109 85 T CA 0.900 63.060 62.100 0.100 0.000 1.119 85 T CB -0.272 68.641 68.868 0.074 0.000 0.900 85 T HN 0.567 nan 8.240 nan 0.000 0.503 86 S N -0.848 114.931 115.700 0.131 0.000 2.611 86 S HA 0.417 4.887 4.470 0.000 0.000 0.268 86 S C -0.611 174.033 174.600 0.073 0.000 1.156 86 S CA -0.763 57.488 58.200 0.085 0.000 0.817 86 S CB 1.326 64.559 63.200 0.056 0.000 1.122 86 S HN -0.095 nan 8.310 nan 0.000 0.466 87 D N 0.832 121.252 120.400 0.033 0.000 2.178 87 D HA 0.022 4.662 4.640 0.000 0.000 0.202 87 D C 1.474 177.751 176.300 -0.039 0.000 0.974 87 D CA 1.348 55.345 54.000 -0.006 0.000 0.841 87 D CB -0.140 40.655 40.800 -0.009 0.000 0.953 87 D HN 0.657 nan 8.370 nan 0.000 0.478 88 E N 0.632 120.822 120.200 -0.017 0.000 2.077 88 E HA -0.060 4.290 4.350 0.000 0.000 0.193 88 E C 2.039 178.615 176.600 -0.040 0.000 0.989 88 E CA 1.193 57.578 56.400 -0.025 0.000 0.800 88 E CB -0.263 29.434 29.700 -0.005 0.000 0.746 88 E HN 0.226 nan 8.360 nan 0.000 0.452 89 A N 0.539 123.352 122.820 -0.012 0.000 1.930 89 A HA -0.134 4.186 4.320 0.000 0.000 0.217 89 A C 2.155 179.622 177.584 -0.194 0.000 1.175 89 A CA 1.483 53.523 52.037 0.005 0.000 0.627 89 A CB -0.480 18.611 19.000 0.153 0.000 0.815 89 A HN 0.306 nan 8.150 nan 0.000 0.443 90 M N -1.170 118.216 119.600 -0.357 0.000 2.132 90 M HA -0.101 4.380 4.480 0.000 0.000 0.263 90 M C 1.807 177.844 176.300 -0.439 0.000 1.065 90 M CA 1.577 56.392 55.300 -0.808 0.000 1.122 90 M CB -0.157 32.131 32.600 -0.520 0.000 1.365 90 M HN 0.320 nan 8.290 nan 0.000 0.411 91 L N 0.986 122.073 121.223 -0.227 0.000 2.083 91 L HA -0.219 4.121 4.340 0.000 0.000 0.209 91 L C 1.945 178.742 176.870 -0.121 0.000 1.083 91 L CA 1.822 56.577 54.840 -0.141 0.000 0.752 91 L CB -1.036 40.971 42.059 -0.087 0.000 0.899 91 L HN 0.324 nan 8.230 nan 0.000 0.433 92 D N -0.625 119.709 120.400 -0.110 0.000 2.123 92 D HA -0.170 4.470 4.640 0.000 0.000 0.196 92 D C 2.168 178.421 176.300 -0.078 0.000 0.992 92 D CA 1.500 55.459 54.000 -0.070 0.000 0.833 92 D CB -0.023 40.756 40.800 -0.035 0.000 0.954 92 D HN 0.374 nan 8.370 nan 0.000 0.455 93 A N 0.747 123.485 122.820 -0.137 0.000 1.930 93 A HA -0.098 4.223 4.320 0.000 0.000 0.217 93 A C 2.388 179.914 177.584 -0.096 0.000 1.175 93 A CA 0.629 52.603 52.037 -0.106 0.000 0.627 93 A CB -0.604 18.306 19.000 -0.151 0.000 0.815 93 A HN 0.167 nan 8.150 nan 0.000 0.443 94 I N -0.801 119.691 120.570 -0.130 0.000 2.163 94 I HA -0.250 3.920 4.170 0.000 0.000 0.243 94 I C 2.272 178.358 176.117 -0.051 0.000 1.085 94 I CA 0.980 62.232 61.300 -0.080 0.000 1.347 94 I CB -0.304 37.647 38.000 -0.081 0.000 1.044 94 I HN 0.231 nan 8.210 nan 0.000 0.408 95 L N 0.749 121.941 121.223 -0.052 0.000 2.083 95 L HA -0.132 4.208 4.340 0.000 0.000 0.209 95 L C 2.555 179.409 176.870 -0.026 0.000 1.083 95 L CA 1.997 56.816 54.840 -0.034 0.000 0.752 95 L CB -1.180 40.860 42.059 -0.033 0.000 0.899 95 L HN 0.195 nan 8.230 nan 0.000 0.433 96 A N -1.371 121.433 122.820 -0.027 0.000 2.168 96 A HA 0.296 4.616 4.320 0.000 0.000 0.215 96 A C 1.731 179.305 177.584 -0.017 0.000 1.152 96 A CA 0.934 52.961 52.037 -0.017 0.000 0.716 96 A CB -0.669 18.325 19.000 -0.011 0.000 0.794 96 A HN 0.602 nan 8.150 nan 0.000 0.465 97 G N -2.050 106.737 108.800 -0.022 0.000 2.132 97 G HA2 0.130 4.090 3.960 0.000 0.000 0.228 97 G HA3 0.130 4.090 3.960 0.000 0.000 0.228 97 G C 0.335 175.220 174.900 -0.024 0.000 1.000 97 G CA 0.237 45.325 45.100 -0.020 0.000 0.693 97 G HN 1.568 nan 8.290 nan 0.000 0.515 98 A N 0.076 122.879 122.820 -0.027 0.000 2.477 98 A HA 0.696 5.016 4.320 0.000 0.000 0.246 98 A C 1.509 179.071 177.584 -0.037 0.000 1.078 98 A CA 1.184 53.198 52.037 -0.038 0.000 0.770 98 A CB 0.474 19.463 19.000 -0.018 0.000 1.011 98 A HN 0.908 nan 8.150 nan 0.000 0.494 99 S N 1.077 116.739 115.700 -0.064 0.000 2.446 99 S HA 0.374 4.844 4.470 0.000 0.000 0.225 99 S C 1.024 175.599 174.600 -0.042 0.000 1.016 99 S CA 0.958 59.129 58.200 -0.048 0.000 0.943 99 S CB -0.362 62.807 63.200 -0.051 0.000 0.786 99 S HN 2.280 nan 8.310 nan 0.000 0.508 100 G N 0.163 108.901 108.800 -0.103 0.000 2.895 100 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 100 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 100 G C -0.098 174.732 174.900 -0.116 0.000 1.108 100 G CA -0.574 44.481 45.100 -0.074 0.000 0.761 100 G HN 0.214 nan 8.290 nan 0.000 0.611 101 Y N 1.228 121.538 120.300 0.016 0.000 2.256 101 Y HA -0.061 4.490 4.550 0.000 0.000 0.288 101 Y C 3.035 178.935 175.900 -0.000 0.000 1.155 101 Y CA 1.732 59.830 58.100 -0.003 0.000 1.203 101 Y CB -0.464 37.978 38.460 -0.030 0.000 0.980 101 Y HN 0.637 nan 8.280 nan 0.000 0.530 102 V N -0.666 119.333 119.914 0.143 0.000 2.469 102 V HA -0.240 3.880 4.120 0.000 0.000 0.251 102 V C 2.041 178.170 176.094 0.059 0.000 1.064 102 V CA 1.626 63.979 62.300 0.088 0.000 1.066 102 V CB -0.582 31.282 31.823 0.070 0.000 0.667 102 V HN 0.296 nan 8.190 nan 0.000 0.461 103 V N 1.873 121.813 119.914 0.043 0.000 2.233 103 V HA -0.284 3.837 4.120 0.000 0.000 0.247 103 V C 2.746 178.855 176.094 0.026 0.000 1.050 103 V CA 2.687 65.001 62.300 0.023 0.000 1.010 103 V CB -1.070 30.756 31.823 0.005 0.000 0.637 103 V HN 0.752 nan 8.190 nan 0.000 0.444 104 K N 0.112 120.532 120.400 0.032 0.000 2.211 104 K HA -0.207 4.113 4.320 0.000 0.000 0.203 104 K C 1.533 178.159 176.600 0.043 0.000 1.050 104 K CA 1.987 58.295 56.287 0.035 0.000 0.945 104 K CB -0.797 31.727 32.500 0.038 0.000 0.732 104 K HN 0.403 nan 8.250 nan 0.000 0.451 105 D N 1.466 121.901 120.400 0.058 0.000 2.123 105 D HA -0.109 4.531 4.640 0.000 0.000 0.196 105 D C 2.102 178.420 176.300 0.030 0.000 0.992 105 D CA 1.192 55.219 54.000 0.046 0.000 0.833 105 D CB -0.151 40.680 40.800 0.051 0.000 0.954 105 D HN 0.309 nan 8.370 nan 0.000 0.455 106 I N 0.420 121.007 120.570 0.029 0.000 2.286 106 I HA -0.184 3.986 4.170 0.000 0.000 0.245 106 I C 2.162 178.288 176.117 0.016 0.000 1.104 106 I CA 0.880 62.192 61.300 0.020 0.000 1.397 106 I CB 0.056 38.068 38.000 0.018 0.000 1.072 106 I HN -0.088 nan 8.210 nan 0.000 0.417 107 K N 0.614 121.023 120.400 0.016 0.000 2.148 107 K HA -0.086 4.234 4.320 0.000 0.000 0.204 107 K C 2.139 178.746 176.600 0.012 0.000 1.050 107 K CA 1.320 57.614 56.287 0.012 0.000 0.942 107 K CB -0.420 32.087 32.500 0.011 0.000 0.724 107 K HN 0.408 nan 8.250 nan 0.000 0.446 108 G N 1.578 110.387 108.800 0.016 0.000 2.421 108 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 108 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 108 G C 1.456 176.363 174.900 0.011 0.000 1.171 108 G CA 0.797 45.906 45.100 0.014 0.000 0.775 108 G HN 0.202 nan 8.290 nan 0.000 0.543 109 M N 0.182 119.789 119.600 0.012 0.000 2.108 109 M HA -0.062 4.418 4.480 0.000 0.000 0.261 109 M C 2.457 178.762 176.300 0.009 0.000 1.066 109 M CA 1.879 57.185 55.300 0.010 0.000 1.107 109 M CB -0.146 32.461 32.600 0.012 0.000 1.356 109 M HN 0.320 nan 8.290 nan 0.000 0.406 110 E N 0.122 120.327 120.200 0.009 0.000 2.051 110 E HA -0.216 4.134 4.350 0.000 0.000 0.192 110 E C 1.918 178.522 176.600 0.006 0.000 0.991 110 E CA 1.288 57.692 56.400 0.007 0.000 0.799 110 E CB -0.147 29.556 29.700 0.006 0.000 0.748 110 E HN 0.347 nan 8.360 nan 0.000 0.449 111 L N 0.758 121.985 121.223 0.006 0.000 2.013 111 L HA -0.212 4.128 4.340 0.000 0.000 0.212 111 L C 2.327 179.201 176.870 0.005 0.000 1.073 111 L CA 2.083 56.927 54.840 0.006 0.000 0.753 111 L CB -1.195 40.868 42.059 0.006 0.000 0.890 111 L HN 0.105 nan 8.230 nan 0.000 0.432 112 A N -1.381 121.443 122.820 0.006 0.000 1.969 112 A HA -0.161 4.159 4.320 0.000 0.000 0.218 112 A C 2.349 179.936 177.584 0.006 0.000 1.169 112 A CA 1.029 53.069 52.037 0.005 0.000 0.635 112 A CB -0.326 18.677 19.000 0.005 0.000 0.810 112 A HN 0.268 nan 8.150 nan 0.000 0.445 113 R N -0.331 120.172 120.500 0.006 0.000 2.092 113 R HA -0.002 4.339 4.340 0.000 0.000 0.231 113 R C 2.401 178.704 176.300 0.006 0.000 1.119 113 R CA 1.296 57.400 56.100 0.007 0.000 0.970 113 R CB -1.138 29.166 30.300 0.007 0.000 0.864 113 R HN 0.515 nan 8.270 nan 0.000 0.440 114 A N 0.704 123.527 122.820 0.005 0.000 1.940 114 A HA -0.117 4.203 4.320 0.000 0.000 0.219 114 A C 2.453 180.039 177.584 0.004 0.000 1.176 114 A CA 1.543 53.583 52.037 0.004 0.000 0.631 114 A CB -0.555 18.447 19.000 0.004 0.000 0.814 114 A HN 0.097 nan 8.150 nan 0.000 0.446 115 V N -0.184 119.733 119.914 0.004 0.000 2.343 115 V HA -0.276 3.845 4.120 0.000 0.000 0.247 115 V C 2.474 178.571 176.094 0.004 0.000 1.051 115 V CA 2.465 64.767 62.300 0.004 0.000 1.036 115 V CB -0.613 31.212 31.823 0.003 0.000 0.654 115 V HN 0.557 nan 8.190 nan 0.000 0.451 116 K N -0.393 120.010 120.400 0.005 0.000 2.097 116 K HA -0.141 4.179 4.320 0.000 0.000 0.205 116 K C 1.908 178.511 176.600 0.006 0.000 1.050 116 K CA 1.465 57.756 56.287 0.006 0.000 0.938 116 K CB -0.212 32.292 32.500 0.007 0.000 0.718 116 K HN 0.448 nan 8.250 nan 0.000 0.442 117 D N 0.127 120.530 120.400 0.006 0.000 2.084 117 D HA -0.123 4.517 4.640 0.000 0.000 0.196 117 D C 1.913 178.216 176.300 0.004 0.000 0.985 117 D CA 1.060 55.063 54.000 0.005 0.000 0.826 117 D CB -0.217 40.586 40.800 0.005 0.000 0.978 117 D HN -0.084 nan 8.370 nan 0.000 0.456 118 V N 1.125 121.041 119.914 0.004 0.000 2.407 118 V HA -0.146 3.974 4.120 0.000 0.000 0.248 118 V C 2.533 178.629 176.094 0.003 0.000 1.055 118 V CA 1.892 64.194 62.300 0.003 0.000 1.049 118 V CB -1.005 30.820 31.823 0.003 0.000 0.662 118 V HN 0.225 nan 8.190 nan 0.000 0.455 119 G N -0.157 108.645 108.800 0.003 0.000 2.446 119 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 119 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 119 G C 1.722 176.625 174.900 0.004 0.000 1.168 119 G CA 1.168 46.270 45.100 0.003 0.000 0.771 119 G HN 0.620 nan 8.290 nan 0.000 0.551 120 A N 0.257 123.080 122.820 0.005 0.000 1.930 120 A HA 0.340 4.660 4.320 0.000 0.000 0.215 120 A C 2.433 180.019 177.584 0.005 0.000 1.176 120 A CA 1.693 53.733 52.037 0.005 0.000 0.632 120 A CB -0.427 18.577 19.000 0.007 0.000 0.819 120 A HN 0.587 nan 8.150 nan 0.000 0.445 121 G N -0.257 108.545 108.800 0.004 0.000 3.371 121 G HA2 0.164 4.124 3.960 0.000 0.000 0.248 121 G HA3 0.164 4.124 3.960 0.000 0.000 0.248 121 G C 1.207 176.109 174.900 0.003 0.000 1.161 121 G CA 0.368 45.470 45.100 0.004 0.000 0.796 121 G HN 0.685 nan 8.290 nan 0.000 0.539 122 R N 0.144 120.645 120.500 0.003 0.000 2.236 122 R HA 0.016 4.356 4.340 0.000 0.000 0.208 122 R C 1.891 178.192 176.300 0.002 0.000 1.036 122 R CA 1.278 57.379 56.100 0.002 0.000 1.001 122 R CB -0.324 29.978 30.300 0.002 0.000 0.896 122 R HN 0.243 nan 8.270 nan 0.000 0.464 123 S N 0.321 116.022 115.700 0.002 0.000 2.660 123 S HA 0.086 4.556 4.470 0.000 0.000 0.223 123 S C 1.600 176.201 174.600 0.002 0.000 0.963 123 S CA 0.065 58.267 58.200 0.002 0.000 0.932 123 S CB -0.141 63.061 63.200 0.002 0.000 0.775 123 S HN 0.341 nan 8.310 nan 0.000 0.531 124 L N -0.248 120.976 121.223 0.002 0.000 2.253 124 L HA 0.259 4.599 4.340 0.000 0.000 0.205 124 L C 0.674 177.545 176.870 0.001 0.000 1.078 124 L CA 0.272 55.113 54.840 0.002 0.000 0.805 124 L CB -0.223 41.837 42.059 0.002 0.000 0.963 124 L HN 0.372 nan 8.230 nan 0.000 0.459 125 L N -3.005 118.219 121.223 0.001 0.000 2.544 125 L HA 0.449 4.789 4.340 0.000 0.000 0.256 125 L C -0.141 176.729 176.870 0.001 0.000 1.097 125 L CA -0.876 53.965 54.840 0.001 0.000 0.812 125 L CB -0.350 41.710 42.059 0.001 0.000 1.440 125 L HN -0.248 nan 8.230 nan 0.000 0.496 126 D N 0.208 120.609 120.400 0.001 0.000 2.525 126 D HA 0.133 4.773 4.640 0.000 0.000 0.235 126 D C 1.377 177.677 176.300 0.001 0.000 1.137 126 D CA 1.150 55.151 54.000 0.001 0.000 0.868 126 D CB 0.609 41.410 40.800 0.001 0.000 1.180 126 D HN 0.757 nan 8.370 nan 0.000 0.465 127 N N 3.133 121.833 118.700 0.001 0.000 2.037 127 N HA -0.285 4.455 4.740 0.000 0.000 0.196 127 N C 1.807 177.318 175.510 0.001 0.000 1.034 127 N CA 2.008 55.058 53.050 0.001 0.000 0.861 127 N CB -0.433 38.054 38.487 0.000 0.000 1.039 127 N HN 0.418 nan 8.380 nan 0.000 0.427 128 R N -0.398 120.102 120.500 0.000 0.000 2.075 128 R HA 0.113 4.453 4.340 0.000 0.000 0.232 128 R C 2.867 179.168 176.300 0.001 0.000 1.126 128 R CA 1.178 57.278 56.100 0.000 0.000 0.963 128 R CB -0.319 29.981 30.300 0.000 0.000 0.858 128 R HN 0.556 nan 8.270 nan 0.000 0.435 129 A N 0.749 123.570 122.820 0.001 0.000 1.972 129 A HA -0.118 4.202 4.320 0.000 0.000 0.219 129 A C 2.238 179.823 177.584 0.001 0.000 1.169 129 A CA 1.670 53.708 52.037 0.001 0.000 0.635 129 A CB -0.462 18.538 19.000 0.001 0.000 0.810 129 A HN 0.432 nan 8.150 nan 0.000 0.446 130 A N -0.196 122.625 122.820 0.001 0.000 1.898 130 A HA 0.238 4.558 4.320 0.000 0.000 0.216 130 A C 2.490 180.075 177.584 0.001 0.000 1.181 130 A CA 1.846 53.884 52.037 0.001 0.000 0.620 130 A CB -0.931 18.070 19.000 0.001 0.000 0.819 130 A HN 0.946 nan 8.150 nan 0.000 0.442 131 A N 0.013 122.833 122.820 0.001 0.000 1.855 131 A HA 0.196 4.517 4.320 0.000 0.000 0.215 131 A C 2.545 180.129 177.584 0.001 0.000 1.191 131 A CA 2.095 54.132 52.037 0.001 0.000 0.613 131 A CB -1.209 17.791 19.000 0.000 0.000 0.829 131 A HN 1.075 nan 8.150 nan 0.000 0.442 132 A N -0.424 122.396 122.820 0.001 0.000 1.892 132 A HA -0.164 4.156 4.320 0.000 0.000 0.218 132 A C 2.159 179.744 177.584 0.001 0.000 1.188 132 A CA 2.009 54.046 52.037 0.001 0.000 0.631 132 A CB -0.796 18.205 19.000 0.001 0.000 0.822 132 A HN 0.681 nan 8.150 nan 0.000 0.447 133 L N -1.546 119.677 121.223 0.001 0.000 2.012 133 L HA -0.159 4.181 4.340 0.000 0.000 0.210 133 L C 2.484 179.355 176.870 0.001 0.000 1.073 133 L CA 2.670 57.510 54.840 0.001 0.000 0.748 133 L CB -0.560 41.499 42.059 0.001 0.000 0.891 133 L HN 0.440 nan 8.230 nan 0.000 0.431 134 M N -0.868 118.733 119.600 0.001 0.000 2.117 134 M HA -0.129 4.351 4.480 0.000 0.000 0.262 134 M C 2.190 178.491 176.300 0.001 0.000 1.065 134 M CA 1.982 57.283 55.300 0.001 0.000 1.114 134 M CB -0.644 31.957 32.600 0.001 0.000 1.361 134 M HN 0.333 nan 8.290 nan 0.000 0.408 135 A N -0.046 122.775 122.820 0.001 0.000 1.858 135 A HA -0.154 4.166 4.320 0.000 0.000 0.216 135 A C 2.353 179.938 177.584 0.001 0.000 1.190 135 A CA 2.865 54.903 52.037 0.001 0.000 0.617 135 A CB -1.421 17.580 19.000 0.001 0.000 0.827 135 A HN 0.506 nan 8.150 nan 0.000 0.443 136 K N -0.315 120.086 120.400 0.001 0.000 2.209 136 K HA 0.087 4.408 4.320 0.000 0.000 0.204 136 K C 1.940 178.541 176.600 0.002 0.000 1.048 136 K CA 1.591 57.878 56.287 0.001 0.000 0.940 136 K CB -0.989 31.512 32.500 0.001 0.000 0.729 136 K HN 0.512 nan 8.250 nan 0.000 0.451 137 L N -0.364 120.860 121.223 0.002 0.000 2.068 137 L HA -0.072 4.268 4.340 0.000 0.000 0.204 137 L C 2.973 179.844 176.870 0.002 0.000 1.076 137 L CA 1.054 55.895 54.840 0.002 0.000 0.753 137 L CB -0.129 41.931 42.059 0.002 0.000 0.910 137 L HN 0.337 nan 8.230 nan 0.000 0.439 138 R N -0.300 120.202 120.500 0.002 0.000 2.073 138 R HA -0.116 4.224 4.340 0.000 0.000 0.234 138 R C 2.295 178.596 176.300 0.002 0.000 1.134 138 R CA 1.329 57.430 56.100 0.002 0.000 0.952 138 R CB -0.875 29.426 30.300 0.001 0.000 0.850 138 R HN 0.417 nan 8.270 nan 0.000 0.433 139 G N 0.745 109.546 108.800 0.002 0.000 2.450 139 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 139 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 139 G C 1.470 176.372 174.900 0.002 0.000 1.130 139 G CA 0.892 45.993 45.100 0.002 0.000 0.760 139 G HN 0.433 nan 8.290 nan 0.000 0.557 140 A N 0.422 123.244 122.820 0.003 0.000 2.021 140 A HA 0.563 4.883 4.320 0.000 0.000 0.216 140 A C 2.603 180.189 177.584 0.004 0.000 1.163 140 A CA 1.656 53.695 52.037 0.003 0.000 0.676 140 A CB -0.273 18.729 19.000 0.003 0.000 0.818 140 A HN 0.623 nan 8.150 nan 0.000 0.453 141 A N 0.607 123.429 122.820 0.004 0.000 1.984 141 A HA 0.009 4.329 4.320 0.000 0.000 0.214 141 A C 1.878 179.464 177.584 0.004 0.000 1.173 141 A CA 1.157 53.196 52.037 0.004 0.000 0.673 141 A CB -0.307 18.696 19.000 0.004 0.000 0.830 141 A HN 0.676 nan 8.150 nan 0.000 0.453 142 E N -0.460 119.742 120.200 0.003 0.000 2.385 142 E HA 0.047 4.397 4.350 0.000 0.000 0.194 142 E C 1.807 178.409 176.600 0.004 0.000 1.013 142 E CA 0.839 57.241 56.400 0.003 0.000 0.866 142 E CB -0.289 29.412 29.700 0.002 0.000 0.832 142 E HN 0.415 nan 8.360 nan 0.000 0.500 143 K N 1.273 121.676 120.400 0.004 0.000 2.076 143 K HA 0.019 4.340 4.320 0.000 0.000 0.204 143 K C 1.461 178.065 176.600 0.007 0.000 1.051 143 K CA 0.961 57.251 56.287 0.005 0.000 0.949 143 K CB -0.379 32.123 32.500 0.004 0.000 0.726 143 K HN 0.032 nan 8.250 nan 0.000 0.443 144 Q N 1.557 121.361 119.800 0.007 0.000 2.636 144 Q HA 0.275 4.615 4.340 0.000 0.000 0.233 144 Q C -1.523 174.483 176.000 0.010 0.000 1.143 144 Q CA -0.222 55.587 55.803 0.009 0.000 0.969 144 Q CB 0.714 29.458 28.738 0.009 0.000 1.185 144 Q HN 0.447 nan 8.270 nan 0.000 0.546 145 D N 2.328 122.735 120.400 0.010 0.000 2.404 145 D HA 0.240 4.880 4.640 0.000 0.000 0.267 145 D C -1.647 174.661 176.300 0.012 0.000 1.194 145 D CA -1.605 52.401 54.000 0.009 0.000 0.910 145 D CB 1.356 42.159 40.800 0.005 0.000 1.090 145 D HN 0.104 nan 8.370 nan 0.000 0.511 146 P HA 0.085 nan 4.420 nan 0.000 0.245 146 P C 1.005 178.313 177.300 0.012 0.000 1.206 146 P CA 0.138 63.252 63.100 0.023 0.000 0.781 146 P CB 0.684 32.408 31.700 0.040 0.000 0.994 147 L N 0.131 121.359 121.223 0.007 0.000 2.667 147 L HA 0.080 4.420 4.340 0.000 0.000 0.232 147 L C 2.267 179.133 176.870 -0.007 0.000 1.138 147 L CA 0.419 55.258 54.840 -0.001 0.000 0.921 147 L CB -0.480 41.580 42.059 0.001 0.000 1.180 147 L HN 0.003 nan 8.230 nan 0.000 0.487 148 S N 0.060 115.757 115.700 -0.005 0.000 2.402 148 S HA -0.178 4.292 4.470 0.000 0.000 0.233 148 S C 1.955 176.546 174.600 -0.014 0.000 1.030 148 S CA 1.344 59.539 58.200 -0.008 0.000 1.003 148 S CB -0.745 62.452 63.200 -0.005 0.000 0.813 148 S HN 0.467 nan 8.310 nan 0.000 0.477 149 G N 0.823 109.612 108.800 -0.019 0.000 2.598 149 G HA2 0.226 4.186 3.960 0.000 0.000 0.215 149 G HA3 0.226 4.186 3.960 0.000 0.000 0.215 149 G C 0.327 175.208 174.900 -0.031 0.000 1.131 149 G CA 0.025 45.109 45.100 -0.026 0.000 0.785 149 G HN 0.387 nan 8.290 nan 0.000 0.539 150 L N 1.569 122.775 121.223 -0.028 0.000 2.399 150 L HA 0.371 4.711 4.340 0.000 0.000 0.266 150 L C 1.222 178.071 176.870 -0.035 0.000 1.114 150 L CA -0.582 54.237 54.840 -0.034 0.000 0.804 150 L CB 1.374 43.417 42.059 -0.028 0.000 1.146 150 L HN 0.127 nan 8.230 nan 0.000 0.451 151 T N -2.238 112.288 114.554 -0.047 0.000 2.828 151 T HA 0.120 4.470 4.350 0.000 0.000 0.290 151 T C 0.825 175.502 174.700 -0.038 0.000 1.019 151 T CA -0.625 61.447 62.100 -0.048 0.000 1.031 151 T CB 0.558 69.384 68.868 -0.070 0.000 1.001 151 T HN 0.518 nan 8.240 nan 0.000 0.531 152 D N -0.004 120.379 120.400 -0.029 0.000 2.149 152 D HA -0.140 4.500 4.640 0.000 0.000 0.198 152 D C 1.980 178.271 176.300 -0.015 0.000 0.990 152 D CA 1.443 55.433 54.000 -0.017 0.000 0.839 152 D CB -0.216 40.577 40.800 -0.011 0.000 0.948 152 D HN 0.796 nan 8.370 nan 0.000 0.460 153 Q N 0.275 120.059 119.800 -0.028 0.000 2.119 153 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 153 Q C 1.753 177.739 176.000 -0.024 0.000 0.972 153 Q CA 1.061 56.852 55.803 -0.020 0.000 0.847 153 Q CB 0.156 28.866 28.738 -0.047 0.000 0.903 153 Q HN 0.333 nan 8.270 nan 0.000 0.433 154 E N -0.162 120.007 120.200 -0.051 0.000 2.106 154 E HA -0.158 4.193 4.350 0.000 0.000 0.192 154 E C 2.089 178.681 176.600 -0.013 0.000 0.984 154 E CA 0.691 57.067 56.400 -0.041 0.000 0.806 154 E CB 0.075 29.738 29.700 -0.062 0.000 0.750 154 E HN 0.273 nan 8.360 nan 0.000 0.458 155 R N 0.156 120.649 120.500 -0.011 0.000 2.081 155 R HA -0.074 4.266 4.340 0.000 0.000 0.235 155 R C 2.391 178.697 176.300 0.009 0.000 1.131 155 R CA 1.604 57.703 56.100 -0.001 0.000 0.960 155 R CB -0.311 29.987 30.300 -0.002 0.000 0.856 155 R HN 0.082 nan 8.270 nan 0.000 0.436 156 T N 1.584 116.146 114.554 0.013 0.000 2.737 156 T HA -0.104 4.246 4.350 0.000 0.000 0.265 156 T C 1.678 176.396 174.700 0.031 0.000 1.038 156 T CA 0.970 63.085 62.100 0.024 0.000 1.144 156 T CB -0.201 68.687 68.868 0.033 0.000 0.866 156 T HN 0.057 nan 8.240 nan 0.000 0.434 157 L N 1.371 122.615 121.223 0.036 0.000 2.012 157 L HA -0.002 4.338 4.340 0.000 0.000 0.210 157 L C 2.194 179.084 176.870 0.032 0.000 1.073 157 L CA 1.573 56.440 54.840 0.045 0.000 0.748 157 L CB -1.022 41.073 42.059 0.060 0.000 0.891 157 L HN 0.201 nan 8.230 nan 0.000 0.431 158 L N -0.140 121.097 121.223 0.023 0.000 2.042 158 L HA -0.042 4.298 4.340 0.000 0.000 0.210 158 L C 2.318 179.198 176.870 0.018 0.000 1.076 158 L CA 2.134 56.985 54.840 0.019 0.000 0.749 158 L CB -1.433 40.633 42.059 0.013 0.000 0.893 158 L HN 0.323 nan 8.230 nan 0.000 0.432 159 G N -0.439 108.372 108.800 0.017 0.000 2.418 159 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 159 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 159 G C 1.593 176.503 174.900 0.017 0.000 1.158 159 G CA 1.089 46.198 45.100 0.016 0.000 0.771 159 G HN 0.440 nan 8.290 nan 0.000 0.545 160 L N -0.190 121.045 121.223 0.020 0.000 2.093 160 L HA 0.059 4.399 4.340 0.000 0.000 0.208 160 L C 2.890 179.769 176.870 0.016 0.000 1.085 160 L CA 0.321 55.172 54.840 0.018 0.000 0.755 160 L CB -0.346 41.727 42.059 0.022 0.000 0.904 160 L HN 0.186 nan 8.230 nan 0.000 0.435 161 L N -0.208 121.026 121.223 0.019 0.000 2.046 161 L HA -0.215 4.126 4.340 0.000 0.000 0.208 161 L C 2.872 179.751 176.870 0.015 0.000 1.077 161 L CA 1.741 56.592 54.840 0.018 0.000 0.747 161 L CB -0.426 41.646 42.059 0.022 0.000 0.896 161 L HN 0.416 nan 8.230 nan 0.000 0.432 162 S N -0.889 114.820 115.700 0.014 0.000 2.469 162 S HA -0.185 4.285 4.470 0.000 0.000 0.238 162 S C 1.441 176.046 174.600 0.008 0.000 0.998 162 S CA 1.048 59.255 58.200 0.012 0.000 0.957 162 S CB -0.357 62.850 63.200 0.012 0.000 0.764 162 S HN 0.531 nan 8.310 nan 0.000 0.514 163 E N 0.787 120.992 120.200 0.008 0.000 2.478 163 E HA 0.264 4.614 4.350 0.000 0.000 0.194 163 E C 1.109 177.712 176.600 0.004 0.000 1.045 163 E CA 0.126 56.529 56.400 0.005 0.000 0.868 163 E CB -0.255 29.448 29.700 0.006 0.000 0.885 163 E HN 0.694 nan 8.360 nan 0.000 0.505 164 G N 1.905 110.708 108.800 0.005 0.000 2.182 164 G HA2 -0.286 3.674 3.960 0.000 0.000 0.248 164 G HA3 -0.286 3.674 3.960 0.000 0.000 0.248 164 G C 0.048 174.949 174.900 0.002 0.000 1.042 164 G CA -0.113 44.989 45.100 0.004 0.000 0.775 164 G HN 0.146 nan 8.290 nan 0.000 0.501 165 L N 1.137 122.361 121.223 0.002 0.000 2.417 165 L HA 0.478 4.818 4.340 0.000 0.000 0.268 165 L C 1.735 178.603 176.870 -0.003 0.000 1.158 165 L CA -0.060 54.778 54.840 -0.002 0.000 0.819 165 L CB 0.771 42.829 42.059 -0.003 0.000 1.112 165 L HN 0.455 nan 8.230 nan 0.000 0.458 166 T N -1.574 112.975 114.554 -0.008 0.000 2.766 166 T HA 0.062 4.412 4.350 0.000 0.000 0.295 166 T C 0.937 175.629 174.700 -0.012 0.000 1.024 166 T CA -0.365 61.730 62.100 -0.009 0.000 1.018 166 T CB 0.445 69.305 68.868 -0.013 0.000 1.002 166 T HN 0.613 nan 8.240 nan 0.000 0.532 167 N N -0.049 118.644 118.700 -0.012 0.000 2.149 167 N HA -0.133 4.607 4.740 0.000 0.000 0.188 167 N C 1.984 177.476 175.510 -0.030 0.000 1.019 167 N CA 0.846 53.886 53.050 -0.016 0.000 0.857 167 N CB -0.129 38.348 38.487 -0.017 0.000 0.997 167 N HN 0.617 nan 8.380 nan 0.000 0.426 168 K N 1.367 121.748 120.400 -0.032 0.000 2.057 168 K HA -0.169 4.152 4.320 0.000 0.000 0.207 168 K C 1.767 178.335 176.600 -0.054 0.000 1.049 168 K CA 1.300 57.561 56.287 -0.044 0.000 0.931 168 K CB 0.094 32.571 32.500 -0.038 0.000 0.714 168 K HN 0.293 nan 8.250 nan 0.000 0.440 169 Q N 0.156 119.930 119.800 -0.043 0.000 2.172 169 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 169 Q C 2.128 178.098 176.000 -0.050 0.000 0.964 169 Q CA 1.186 56.960 55.803 -0.047 0.000 0.855 169 Q CB 0.010 28.729 28.738 -0.031 0.000 0.918 169 Q HN 0.348 nan 8.270 nan 0.000 0.444 170 I N 0.638 121.187 120.570 -0.034 0.000 2.252 170 I HA -0.256 3.914 4.170 0.000 0.000 0.245 170 I C 2.438 178.532 176.117 -0.040 0.000 1.102 170 I CA 0.877 62.164 61.300 -0.021 0.000 1.385 170 I CB -0.410 37.590 38.000 0.001 0.000 1.064 170 I HN 0.148 nan 8.210 nan 0.000 0.414 171 A N 0.757 123.542 122.820 -0.057 0.000 1.883 171 A HA -0.279 4.041 4.320 0.000 0.000 0.217 171 A C 1.936 179.429 177.584 -0.152 0.000 1.186 171 A CA 2.381 54.370 52.037 -0.081 0.000 0.624 171 A CB -0.735 18.217 19.000 -0.081 0.000 0.822 171 A HN 0.346 nan 8.150 nan 0.000 0.444 172 D N -0.976 119.317 120.400 -0.178 0.000 2.123 172 D HA -0.118 4.522 4.640 0.000 0.000 0.196 172 D C 2.123 178.160 176.300 -0.438 0.000 0.992 172 D CA 1.279 55.100 54.000 -0.299 0.000 0.833 172 D CB -0.252 40.428 40.800 -0.200 0.000 0.954 172 D HN 0.425 nan 8.370 nan 0.000 0.455 173 R N -0.837 119.530 120.500 -0.221 0.000 2.193 173 R HA 0.198 4.539 4.340 0.000 0.000 0.213 173 R C 1.655 177.962 176.300 0.012 0.000 1.055 173 R CA 0.537 56.568 56.100 -0.115 0.000 0.995 173 R CB 0.177 30.459 30.300 -0.029 0.000 0.893 173 R HN 0.170 nan 8.270 nan 0.000 0.459 174 M N -1.015 118.590 119.600 0.010 0.000 2.313 174 M HA 0.189 4.669 4.480 0.000 0.000 0.273 174 M C -0.632 175.835 176.300 0.278 0.000 1.049 174 M CA -0.080 55.320 55.300 0.166 0.000 1.004 174 M CB 0.873 33.542 32.600 0.115 0.000 1.461 174 M HN -0.033 nan 8.290 nan 0.000 0.514 175 F N 0.946 120.905 119.950 0.015 0.000 3.027 175 F HA -0.246 4.282 4.527 0.000 0.000 0.276 175 F C -0.461 175.342 175.800 0.005 0.000 0.967 175 F CA 0.282 58.287 58.000 0.009 0.000 0.929 175 F CB -1.847 37.160 39.000 0.012 0.000 0.873 175 F HN 0.129 nan 8.300 nan 0.000 0.787 176 L N -0.112 121.146 121.223 0.058 0.000 2.341 176 L HA 0.850 5.190 4.340 0.000 0.000 0.267 176 L C 0.634 177.477 176.870 -0.045 0.000 1.009 176 L CA -1.152 53.692 54.840 0.007 0.000 0.819 176 L CB 1.706 43.747 42.059 -0.029 0.000 1.323 176 L HN 0.146 nan 8.230 nan 0.000 0.425 177 A N 0.766 123.549 122.820 -0.062 0.000 2.483 177 A HA 0.044 4.364 4.320 0.000 0.000 0.238 177 A C 1.116 178.643 177.584 -0.095 0.000 1.070 177 A CA 0.049 52.044 52.037 -0.071 0.000 0.770 177 A CB 0.261 19.220 19.000 -0.069 0.000 1.008 177 A HN 0.964 nan 8.150 nan 0.000 0.497 178 E N 1.407 121.562 120.200 -0.076 0.000 2.085 178 E HA -0.276 4.074 4.350 0.000 0.000 0.194 178 E C 1.753 178.302 176.600 -0.084 0.000 0.994 178 E CA 1.923 58.279 56.400 -0.073 0.000 0.801 178 E CB -0.105 29.562 29.700 -0.054 0.000 0.743 178 E HN 0.805 nan 8.360 nan 0.000 0.453 179 K N -0.469 119.881 120.400 -0.083 0.000 2.211 179 K HA -0.050 4.270 4.320 0.000 0.000 0.203 179 K C 1.881 178.400 176.600 -0.135 0.000 1.050 179 K CA 1.719 57.956 56.287 -0.083 0.000 0.945 179 K CB -0.153 32.310 32.500 -0.062 0.000 0.732 179 K HN -0.055 nan 8.250 nan 0.000 0.451 180 T N 0.922 115.354 114.554 -0.204 0.000 2.777 180 T HA -0.077 4.273 4.350 0.000 0.000 0.266 180 T C 1.974 176.368 174.700 -0.509 0.000 1.040 180 T CA 1.240 63.094 62.100 -0.409 0.000 1.141 180 T CB -0.263 68.324 68.868 -0.467 0.000 0.868 180 T HN 0.038 nan 8.240 nan 0.000 0.444 181 V N 1.593 121.336 119.914 -0.284 0.000 2.255 181 V HA -0.247 3.873 4.120 0.000 0.000 0.247 181 V C 2.504 178.563 176.094 -0.057 0.000 1.051 181 V CA 1.751 63.971 62.300 -0.134 0.000 1.018 181 V CB -0.520 31.265 31.823 -0.062 0.000 0.641 181 V HN 0.458 nan 8.190 nan 0.000 0.445 182 K N -0.014 120.349 120.400 -0.061 0.000 2.074 182 K HA -0.247 4.073 4.320 0.000 0.000 0.209 182 K C 2.161 178.764 176.600 0.005 0.000 1.048 182 K CA 1.905 58.179 56.287 -0.020 0.000 0.926 182 K CB -0.360 32.124 32.500 -0.027 0.000 0.713 182 K HN 0.511 nan 8.250 nan 0.000 0.444 183 N N -0.283 118.406 118.700 -0.019 0.000 2.216 183 N HA -0.136 4.604 4.740 0.000 0.000 0.183 183 N C 1.426 177.058 175.510 0.204 0.000 1.017 183 N CA 0.934 54.015 53.050 0.053 0.000 0.861 183 N CB 0.121 38.620 38.487 0.020 0.000 0.986 183 N HN 0.172 nan 8.380 nan 0.000 0.428 184 Y N 0.956 121.257 120.300 0.003 0.000 2.314 184 Y HA -0.007 4.543 4.550 0.000 0.000 0.293 184 Y C 2.431 178.332 175.900 0.002 0.000 1.129 184 Y CA 0.131 58.233 58.100 0.003 0.000 1.201 184 Y CB -0.697 37.767 38.460 0.006 0.000 0.999 184 Y HN -0.108 nan 8.280 nan 0.000 0.541 185 V N -0.847 119.164 119.914 0.162 0.000 2.323 185 V HA -0.221 3.899 4.120 0.000 0.000 0.244 185 V C 2.537 178.670 176.094 0.064 0.000 1.041 185 V CA 1.920 64.273 62.300 0.089 0.000 1.025 185 V CB -0.861 30.997 31.823 0.059 0.000 0.656 185 V HN 0.426 nan 8.190 nan 0.000 0.451 186 S N -0.076 115.662 115.700 0.064 0.000 2.382 186 S HA -0.261 4.209 4.470 0.000 0.000 0.228 186 S C 2.179 176.803 174.600 0.039 0.000 1.027 186 S CA 1.874 60.101 58.200 0.045 0.000 0.991 186 S CB -0.325 62.899 63.200 0.040 0.000 0.823 186 S HN 0.523 nan 8.310 nan 0.000 0.469 187 R N -0.042 120.493 120.500 0.058 0.000 2.073 187 R HA -0.034 4.306 4.340 0.000 0.000 0.234 187 R C 2.413 178.716 176.300 0.005 0.000 1.134 187 R CA 1.656 57.776 56.100 0.034 0.000 0.952 187 R CB -0.531 29.799 30.300 0.050 0.000 0.850 187 R HN 0.515 nan 8.270 nan 0.000 0.433 188 L N 0.729 121.960 121.223 0.013 0.000 2.027 188 L HA -0.102 4.238 4.340 0.000 0.000 0.206 188 L C 1.895 178.762 176.870 -0.006 0.000 1.074 188 L CA 1.647 56.485 54.840 -0.004 0.000 0.745 188 L CB -0.392 41.672 42.059 0.008 0.000 0.898 188 L HN 0.231 nan 8.230 nan 0.000 0.433 189 L N -0.303 120.924 121.223 0.006 0.000 2.042 189 L HA -0.228 4.113 4.340 0.000 0.000 0.210 189 L C 2.734 179.594 176.870 -0.017 0.000 1.076 189 L CA 1.340 56.179 54.840 -0.000 0.000 0.749 189 L CB -1.123 40.944 42.059 0.013 0.000 0.893 189 L HN 0.451 nan 8.230 nan 0.000 0.432 190 A N 0.056 122.868 122.820 -0.015 0.000 1.877 190 A HA -0.253 4.067 4.320 0.000 0.000 0.216 190 A C 2.387 179.943 177.584 -0.047 0.000 1.186 190 A CA 1.911 53.932 52.037 -0.027 0.000 0.620 190 A CB -0.445 18.546 19.000 -0.015 0.000 0.822 190 A HN 0.297 nan 8.150 nan 0.000 0.443 191 K N -0.428 119.947 120.400 -0.043 0.000 2.147 191 K HA -0.003 4.317 4.320 0.000 0.000 0.205 191 K C 1.412 177.967 176.600 -0.075 0.000 1.049 191 K CA 1.073 57.327 56.287 -0.056 0.000 0.936 191 K CB -0.263 32.208 32.500 -0.048 0.000 0.722 191 K HN 0.495 nan 8.250 nan 0.000 0.446 192 L N -0.384 120.799 121.223 -0.067 0.000 2.599 192 L HA 0.089 4.429 4.340 0.000 0.000 0.230 192 L C 0.965 177.751 176.870 -0.140 0.000 1.141 192 L CA 0.504 55.295 54.840 -0.083 0.000 0.877 192 L CB 0.068 42.103 42.059 -0.040 0.000 1.009 192 L HN 0.538 nan 8.230 nan 0.000 0.447 193 G N -0.037 108.677 108.800 -0.144 0.000 2.132 193 G HA2 -0.304 3.656 3.960 0.000 0.000 0.234 193 G HA3 -0.304 3.656 3.960 0.000 0.000 0.234 193 G C 0.502 175.317 174.900 -0.142 0.000 0.989 193 G CA 0.239 45.223 45.100 -0.193 0.000 0.676 193 G HN 0.368 nan 8.290 nan 0.000 0.522 194 M N -0.269 119.282 119.600 -0.082 0.000 2.475 194 M HA 0.315 4.795 4.480 0.000 0.000 0.283 194 M C 0.799 177.085 176.300 -0.023 0.000 1.165 194 M CA 0.293 55.565 55.300 -0.046 0.000 0.976 194 M CB 0.543 33.135 32.600 -0.013 0.000 1.428 194 M HN 0.194 nan 8.290 nan 0.000 0.495 195 E N 0.417 120.599 120.200 -0.031 0.000 3.575 195 E HA 0.198 4.548 4.350 0.000 0.000 0.201 195 E C 0.747 177.337 176.600 -0.016 0.000 0.999 195 E CA -0.190 56.204 56.400 -0.011 0.000 1.315 195 E CB 0.648 30.346 29.700 -0.004 0.000 1.146 195 E HN 0.276 nan 8.360 nan 0.000 0.453 196 R N 0.984 121.466 120.500 -0.029 0.000 2.237 196 R HA -0.023 4.318 4.340 0.000 0.000 0.219 196 R C 1.040 177.345 176.300 0.009 0.000 1.080 196 R CA 0.844 56.931 56.100 -0.022 0.000 0.995 196 R CB -0.201 30.072 30.300 -0.045 0.000 0.875 196 R HN 0.280 nan 8.270 nan 0.000 0.462 197 R N -0.619 119.894 120.500 0.022 0.000 2.764 197 R HA 0.311 4.651 4.340 0.000 0.000 0.270 197 R C -0.560 175.762 176.300 0.038 0.000 1.014 197 R CA -0.727 55.394 56.100 0.035 0.000 0.904 197 R CB 0.877 31.209 30.300 0.053 0.000 1.236 197 R HN -0.134 nan 8.270 nan 0.000 0.466 198 T N -1.296 113.281 114.554 0.038 0.000 2.788 198 T HA 0.099 4.449 4.350 0.000 0.000 0.280 198 T C 0.936 175.669 174.700 0.056 0.000 0.984 198 T CA -0.689 61.435 62.100 0.039 0.000 0.972 198 T CB 1.055 69.940 68.868 0.028 0.000 1.039 198 T HN 0.567 nan 8.240 nan 0.000 0.530 199 Q N 0.121 119.955 119.800 0.058 0.000 2.083 199 Q HA -0.016 4.324 4.340 0.000 0.000 0.198 199 Q C 2.661 178.713 176.000 0.086 0.000 0.969 199 Q CA 1.665 57.517 55.803 0.083 0.000 0.838 199 Q CB -0.946 27.840 28.738 0.080 0.000 0.900 199 Q HN 0.903 nan 8.270 nan 0.000 0.436 200 A N 1.088 123.933 122.820 0.041 0.000 1.930 200 A HA -0.034 4.287 4.320 0.000 0.000 0.217 200 A C 2.296 179.929 177.584 0.083 0.000 1.175 200 A CA 1.660 53.712 52.037 0.026 0.000 0.627 200 A CB -0.495 18.494 19.000 -0.020 0.000 0.815 200 A HN 0.348 nan 8.150 nan 0.000 0.443 201 A N -0.645 122.216 122.820 0.068 0.000 1.968 201 A HA 0.089 4.409 4.320 0.000 0.000 0.217 201 A C 2.185 179.818 177.584 0.081 0.000 1.169 201 A CA 1.539 53.616 52.037 0.067 0.000 0.638 201 A CB -0.703 18.326 19.000 0.050 0.000 0.812 201 A HN 0.326 nan 8.150 nan 0.000 0.446 202 V N -1.360 118.611 119.914 0.095 0.000 2.307 202 V HA -0.227 3.893 4.120 0.000 0.000 0.245 202 V C 2.223 178.369 176.094 0.086 0.000 1.045 202 V CA 2.074 64.427 62.300 0.088 0.000 1.024 202 V CB -0.918 30.966 31.823 0.102 0.000 0.651 202 V HN 0.620 nan 8.190 nan 0.000 0.449 203 F N 1.176 121.110 119.950 -0.027 0.000 2.095 203 F HA -0.250 4.277 4.527 0.000 0.000 0.298 203 F C 2.340 178.115 175.800 -0.042 0.000 1.104 203 F CA 1.855 59.817 58.000 -0.063 0.000 1.232 203 F CB -0.396 38.523 39.000 -0.135 0.000 0.987 203 F HN 0.092 nan 8.300 nan 0.000 0.475 204 A N -0.934 122.027 122.820 0.235 0.000 1.933 204 A HA -0.171 4.149 4.320 0.000 0.000 0.218 204 A C 2.145 179.753 177.584 0.041 0.000 1.175 204 A CA 2.179 54.300 52.037 0.141 0.000 0.628 204 A CB -1.361 17.703 19.000 0.107 0.000 0.814 204 A HN 0.430 nan 8.150 nan 0.000 0.444 205 T N 0.067 114.637 114.554 0.026 0.000 2.708 205 T HA -0.111 4.239 4.350 0.000 0.000 0.266 205 T C 1.793 176.468 174.700 -0.042 0.000 1.037 205 T CA 1.630 63.729 62.100 -0.001 0.000 1.146 205 T CB -0.218 68.656 68.868 0.010 0.000 0.865 205 T HN 0.483 nan 8.240 nan 0.000 0.435 206 E N 0.950 121.096 120.200 -0.090 0.000 2.152 206 E HA 0.100 4.450 4.350 0.000 0.000 0.192 206 E C 2.224 178.726 176.600 -0.163 0.000 0.983 206 E CA 0.245 56.563 56.400 -0.137 0.000 0.818 206 E CB -0.573 29.014 29.700 -0.188 0.000 0.758 206 E HN 0.394 nan 8.360 nan 0.000 0.467 207 L N 0.807 121.915 121.223 -0.193 0.000 2.046 207 L HA -0.163 4.177 4.340 0.000 0.000 0.208 207 L C 1.622 178.455 176.870 -0.062 0.000 1.077 207 L CA 1.185 55.940 54.840 -0.142 0.000 0.747 207 L CB -0.024 42.000 42.059 -0.059 0.000 0.896 207 L HN 0.010 nan 8.230 nan 0.000 0.432 208 K N 0.078 120.455 120.400 -0.039 0.000 2.525 208 K HA -0.025 4.295 4.320 0.000 0.000 0.192 208 K C 1.698 178.281 176.600 -0.028 0.000 1.029 208 K CA 0.514 56.788 56.287 -0.021 0.000 1.029 208 K CB -0.143 32.352 32.500 -0.007 0.000 0.814 208 K HN 0.421 nan 8.250 nan 0.000 0.503 209 R N -0.497 119.978 120.500 -0.043 0.000 2.254 209 R HA 0.135 4.475 4.340 0.000 0.000 0.195 209 R C 1.525 177.801 176.300 -0.040 0.000 0.957 209 R CA 0.360 56.436 56.100 -0.040 0.000 1.024 209 R CB 0.329 30.600 30.300 -0.047 0.000 0.952 209 R HN 0.022 nan 8.270 nan 0.000 0.484 210 S N 0.436 116.110 115.700 -0.045 0.000 2.438 210 S HA 0.106 4.576 4.470 0.000 0.000 0.220 210 S C 0.919 175.504 174.600 -0.025 0.000 1.045 210 S CA -0.037 58.140 58.200 -0.038 0.000 0.940 210 S CB 0.176 63.346 63.200 -0.049 0.000 0.863 210 S HN 0.148 nan 8.310 nan 0.000 0.539 211 R N 0.000 120.488 120.500 -0.020 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 211 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535