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 1ore_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADSELQLVEQ RIRSFPDFPT PGVVFRDISP VLKDPASFRA AIGLLARHLK DATA SEQUENCE ATHGGRIDYI AGLDSRGFLF GPSLAQELGL GCVLIRKRGK LPGPTLWASY DATA SEQUENCE SLEYGKAELE IQKDALEPGQ RVVVVDDLLA TGGTMNAACE LLGRLQAEVL DATA SEQUENCE ECVSLVELTS LKGREKLAPV PFFSLLQYE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.047 52.037 0.016 0.000 0.836 2 A CB 0.000 19.000 19.000 0.001 0.000 0.831 3 D N -1.910 118.499 120.400 0.015 0.000 1.739 3 D HA -0.024 4.616 4.640 0.001 0.000 0.149 3 D C 0.602 176.910 176.300 0.013 0.000 1.439 3 D CA 1.543 55.551 54.000 0.013 0.000 0.517 3 D CB -1.011 39.794 40.800 0.009 0.000 3.279 3 D HN 0.994 nan 8.370 nan 0.000 0.191 4 S N 0.717 116.423 115.700 0.009 0.000 2.572 4 S HA 0.076 4.546 4.470 0.001 0.000 0.267 4 S C 1.153 175.760 174.600 0.012 0.000 1.361 4 S CA 0.349 58.555 58.200 0.009 0.000 1.009 4 S CB 0.829 64.032 63.200 0.004 0.000 0.888 4 S HN 0.279 nan 8.310 nan 0.000 0.553 5 E N 0.344 120.552 120.200 0.012 0.000 2.072 5 E HA -0.100 4.251 4.350 0.001 0.000 0.191 5 E C 1.866 178.473 176.600 0.012 0.000 0.985 5 E CA 0.823 57.232 56.400 0.015 0.000 0.801 5 E CB -0.574 29.135 29.700 0.015 0.000 0.750 5 E HN 0.653 nan 8.360 nan 0.000 0.452 6 L N 1.545 122.771 121.223 0.005 0.000 2.046 6 L HA -0.214 4.126 4.340 0.001 0.000 0.208 6 L C 2.482 179.350 176.870 -0.004 0.000 1.077 6 L CA 1.771 56.608 54.840 -0.006 0.000 0.747 6 L CB -0.667 41.383 42.059 -0.015 0.000 0.896 6 L HN 0.021 nan 8.230 nan 0.000 0.432 7 Q N -0.339 119.461 119.800 0.000 0.000 2.112 7 Q HA -0.219 4.121 4.340 0.001 0.000 0.206 7 Q C 2.093 178.104 176.000 0.017 0.000 0.987 7 Q CA 2.192 57.998 55.803 0.005 0.000 0.858 7 Q CB -0.523 28.218 28.738 0.006 0.000 0.905 7 Q HN 0.631 nan 8.270 nan 0.000 0.420 8 L N -0.932 120.306 121.223 0.024 0.000 2.275 8 L HA -0.123 4.217 4.340 0.001 0.000 0.215 8 L C 2.023 178.922 176.870 0.048 0.000 1.119 8 L CA 0.543 55.405 54.840 0.038 0.000 0.790 8 L CB -0.257 41.828 42.059 0.042 0.000 0.919 8 L HN 0.132 nan 8.230 nan 0.000 0.443 9 V N -0.847 119.090 119.914 0.037 0.000 2.426 9 V HA -0.136 3.984 4.120 0.001 0.000 0.242 9 V C 2.372 178.495 176.094 0.049 0.000 1.036 9 V CA 1.260 63.587 62.300 0.044 0.000 1.044 9 V CB -0.231 31.601 31.823 0.015 0.000 0.688 9 V HN 0.326 nan 8.190 nan 0.000 0.462 10 E N 2.095 122.312 120.200 0.029 0.000 2.108 10 E HA -0.310 4.040 4.350 0.001 0.000 0.203 10 E C 2.115 178.750 176.600 0.058 0.000 1.022 10 E CA 2.311 58.730 56.400 0.033 0.000 0.823 10 E CB -0.394 29.305 29.700 -0.002 0.000 0.744 10 E HN 0.808 nan 8.360 nan 0.000 0.456 11 Q N -1.314 118.514 119.800 0.047 0.000 2.322 11 Q HA 0.066 4.406 4.340 0.001 0.000 0.203 11 Q C 0.460 176.495 176.000 0.058 0.000 0.923 11 Q CA 0.163 55.995 55.803 0.048 0.000 0.949 11 Q CB 0.418 29.177 28.738 0.035 0.000 1.039 11 Q HN 0.011 nan 8.270 nan 0.000 0.496 12 R N 0.879 121.423 120.500 0.073 0.000 2.629 12 R HA 0.346 4.687 4.340 0.001 0.000 0.386 12 R C -0.575 175.782 176.300 0.096 0.000 1.071 12 R CA -0.240 55.911 56.100 0.085 0.000 1.104 12 R CB 0.771 31.132 30.300 0.101 0.000 1.370 12 R HN 0.199 nan 8.270 nan 0.000 0.574 13 I N 2.235 122.858 120.570 0.088 0.000 2.392 13 I HA 0.354 4.525 4.170 0.001 0.000 0.295 13 I C 0.503 176.643 176.117 0.038 0.000 0.985 13 I CA -0.852 60.489 61.300 0.069 0.000 1.221 13 I CB 1.418 39.461 38.000 0.072 0.000 1.366 13 I HN 0.034 nan 8.210 nan 0.000 0.467 14 R N 3.167 123.691 120.500 0.040 0.000 2.854 14 R HA 0.843 5.184 4.340 0.001 0.000 0.271 14 R C -0.929 175.356 176.300 -0.025 0.000 0.994 14 R CA -0.837 55.246 56.100 -0.028 0.000 0.945 14 R CB 1.521 31.788 30.300 -0.056 0.000 1.194 14 R HN 0.452 nan 8.270 nan 0.000 0.476 15 S N 0.760 116.355 115.700 -0.174 0.000 2.521 15 S HA 0.605 5.075 4.470 0.001 0.000 0.295 15 S C -1.395 173.066 174.600 -0.231 0.000 1.098 15 S CA -0.662 57.493 58.200 -0.076 0.000 0.999 15 S CB 0.783 63.932 63.200 -0.084 0.000 1.034 15 S HN 0.423 nan 8.310 nan 0.000 0.483 16 F N 3.410 123.435 119.950 0.125 0.000 2.499 16 F HA 0.439 4.966 4.527 0.000 0.000 0.333 16 F C -2.323 173.564 175.800 0.144 0.000 1.138 16 F CA -1.923 56.139 58.000 0.104 0.000 0.945 16 F CB 2.026 41.064 39.000 0.063 0.000 1.181 16 F HN 0.299 nan 8.300 nan 0.000 0.435 17 P HA 0.154 nan 4.420 nan 0.000 0.276 17 P C -0.499 176.926 177.300 0.209 0.000 1.244 17 P CA -0.114 63.095 63.100 0.182 0.000 0.801 17 P CB 0.868 32.630 31.700 0.103 0.000 1.006 18 D N -1.384 119.116 120.400 0.167 0.000 2.772 18 D HA -0.239 4.402 4.640 0.001 0.000 0.233 18 D C -0.641 175.779 176.300 0.199 0.000 1.143 18 D CA 1.192 55.276 54.000 0.140 0.000 0.700 18 D CB -1.825 39.039 40.800 0.107 0.000 1.076 18 D HN 0.398 nan 8.370 nan 0.000 0.430 19 F N -0.151 119.842 119.950 0.072 0.000 2.561 19 F HA 0.422 4.950 4.527 0.001 0.000 0.313 19 F C -2.149 173.705 175.800 0.089 0.000 1.126 19 F CA -2.110 55.899 58.000 0.016 0.000 0.918 19 F CB 1.964 40.910 39.000 -0.091 0.000 1.199 19 F HN -0.345 nan 8.300 nan 0.000 0.444 20 P HA 0.097 nan 4.420 nan 0.000 0.245 20 P C -0.371 176.655 177.300 -0.457 0.000 1.206 20 P CA 0.669 62.989 63.100 -1.299 0.000 0.781 20 P CB 0.124 31.160 31.700 -1.107 0.000 0.994 21 T N -4.974 109.453 114.554 -0.212 0.000 2.901 21 T HA 0.594 4.944 4.350 0.001 0.000 0.293 21 T C -3.245 171.441 174.700 -0.023 0.000 1.084 21 T CA -2.865 59.178 62.100 -0.094 0.000 1.008 21 T CB 1.346 70.165 68.868 -0.082 0.000 1.170 21 T HN -0.342 nan 8.240 nan 0.000 0.509 22 P HA 0.304 nan 4.420 nan 0.000 0.267 22 P C 1.226 178.537 177.300 0.018 0.000 1.200 22 P CA 1.360 64.471 63.100 0.017 0.000 0.772 22 P CB 0.068 31.775 31.700 0.012 0.000 0.855 23 G N 0.658 109.477 108.800 0.031 0.000 2.212 23 G HA2 -0.229 3.732 3.960 0.001 0.000 0.266 23 G HA3 -0.229 3.732 3.960 0.001 0.000 0.266 23 G C 0.045 174.967 174.900 0.037 0.000 0.978 23 G CA 0.065 45.183 45.100 0.030 0.000 0.632 23 G HN 0.550 nan 8.290 nan 0.000 0.537 24 V N 1.408 121.351 119.914 0.049 0.000 2.394 24 V HA 0.539 4.659 4.120 0.001 0.000 0.282 24 V C 0.613 176.779 176.094 0.120 0.000 1.031 24 V CA -0.683 61.655 62.300 0.063 0.000 0.881 24 V CB 1.833 33.682 31.823 0.044 0.000 0.982 24 V HN 0.240 nan 8.190 nan 0.000 0.451 25 V N 6.134 126.110 119.914 0.103 0.000 2.368 25 V HA 0.270 4.391 4.120 0.001 0.000 0.266 25 V C -0.149 176.048 176.094 0.172 0.000 1.045 25 V CA -0.345 62.035 62.300 0.134 0.000 0.899 25 V CB 0.784 32.640 31.823 0.056 0.000 1.006 25 V HN 0.690 nan 8.190 nan 0.000 0.470 26 F N 6.760 126.805 119.950 0.158 0.000 2.467 26 F HA 0.465 4.992 4.527 0.001 0.000 0.362 26 F C 0.733 176.617 175.800 0.140 0.000 1.090 26 F CA -0.357 57.756 58.000 0.188 0.000 1.202 26 F CB 0.439 39.653 39.000 0.356 0.000 1.113 26 F HN 0.349 nan 8.300 nan 0.000 0.541 27 R N 4.427 124.668 120.500 -0.432 0.000 2.215 27 R HA 0.180 4.520 4.340 0.001 0.000 0.336 27 R C -1.168 174.893 176.300 -0.399 0.000 0.996 27 R CA -0.730 55.167 56.100 -0.338 0.000 0.847 27 R CB 0.644 30.698 30.300 -0.411 0.000 1.127 27 R HN 0.572 nan 8.270 nan 0.000 0.465 28 D N 3.278 123.695 120.400 0.029 0.000 2.317 28 D HA 0.095 4.736 4.640 0.001 0.000 0.234 28 D C 0.976 177.365 176.300 0.149 0.000 1.112 28 D CA -0.696 53.437 54.000 0.222 0.000 0.840 28 D CB 0.890 42.027 40.800 0.563 0.000 1.078 28 D HN 0.407 nan 8.370 nan 0.000 0.486 29 I N 1.717 122.371 120.570 0.140 0.000 3.646 29 I HA 0.047 4.217 4.170 0.001 0.000 0.301 29 I C 1.742 177.993 176.117 0.222 0.000 1.276 29 I CA 0.174 61.593 61.300 0.197 0.000 1.254 29 I CB -1.386 36.787 38.000 0.288 0.000 1.020 29 I HN 0.288 nan 8.210 nan 0.000 0.473 30 S N 1.686 117.501 115.700 0.191 0.000 2.383 30 S HA -0.028 4.443 4.470 0.001 0.000 0.229 30 S C -0.218 174.462 174.600 0.132 0.000 1.030 30 S CA 1.072 59.360 58.200 0.146 0.000 1.002 30 S CB -2.127 61.147 63.200 0.125 0.000 0.829 30 S HN 0.379 nan 8.310 nan 0.000 0.467 31 P HA 0.042 nan 4.420 nan 0.000 0.220 31 P C 1.585 178.966 177.300 0.135 0.000 1.148 31 P CA 0.605 63.774 63.100 0.116 0.000 0.803 31 P CB -0.213 31.549 31.700 0.102 0.000 0.782 32 V N -0.198 119.826 119.914 0.184 0.000 2.295 32 V HA -0.200 3.920 4.120 0.001 0.000 0.246 32 V C 2.412 178.674 176.094 0.280 0.000 1.049 32 V CA 1.489 63.938 62.300 0.248 0.000 1.024 32 V CB -1.158 30.864 31.823 0.331 0.000 0.648 32 V HN 0.087 nan 8.190 nan 0.000 0.447 33 L N -0.012 121.339 121.223 0.213 0.000 2.083 33 L HA -0.155 4.185 4.340 0.001 0.000 0.209 33 L C 2.401 179.265 176.870 -0.010 0.000 1.083 33 L CA 1.936 56.804 54.840 0.047 0.000 0.752 33 L CB -1.055 40.972 42.059 -0.053 0.000 0.899 33 L HN 0.408 nan 8.230 nan 0.000 0.433 34 K N -0.483 119.940 120.400 0.039 0.000 2.228 34 K HA -0.111 4.209 4.320 0.001 0.000 0.202 34 K C 0.353 176.974 176.600 0.036 0.000 1.051 34 K CA 0.417 56.717 56.287 0.022 0.000 0.960 34 K CB 0.246 32.767 32.500 0.036 0.000 0.743 34 K HN 0.066 nan 8.250 nan 0.000 0.458 35 D N 0.622 121.065 120.400 0.072 0.000 2.427 35 D HA 0.102 4.742 4.640 0.001 0.000 0.226 35 D C -1.854 174.513 176.300 0.110 0.000 1.076 35 D CA -2.620 51.428 54.000 0.079 0.000 0.849 35 D CB 1.746 42.598 40.800 0.086 0.000 1.052 35 D HN -0.042 nan 8.370 nan 0.000 0.515 36 P HA -0.092 nan 4.420 nan 0.000 0.220 36 P C 1.051 178.442 177.300 0.153 0.000 1.148 36 P CA 0.656 63.826 63.100 0.116 0.000 0.803 36 P CB 0.281 32.020 31.700 0.065 0.000 0.782 37 A N 0.032 122.918 122.820 0.112 0.000 1.930 37 A HA -0.128 4.192 4.320 0.001 0.000 0.217 37 A C 2.625 180.277 177.584 0.114 0.000 1.175 37 A CA 1.984 54.080 52.037 0.099 0.000 0.627 37 A CB -1.467 17.574 19.000 0.069 0.000 0.815 37 A HN 0.265 nan 8.150 nan 0.000 0.443 38 S N -1.574 114.207 115.700 0.134 0.000 2.357 38 S HA -0.121 4.350 4.470 0.001 0.000 0.221 38 S C 1.763 176.469 174.600 0.177 0.000 1.031 38 S CA 1.387 59.669 58.200 0.136 0.000 0.982 38 S CB -0.512 62.772 63.200 0.140 0.000 0.853 38 S HN 0.549 nan 8.310 nan 0.000 0.458 39 F N 2.678 122.688 119.950 0.100 0.000 2.095 39 F HA -0.046 4.482 4.527 0.001 0.000 0.298 39 F C 2.495 178.367 175.800 0.120 0.000 1.104 39 F CA 2.106 60.185 58.000 0.132 0.000 1.232 39 F CB -0.455 38.598 39.000 0.088 0.000 0.987 39 F HN 0.143 nan 8.300 nan 0.000 0.475 40 R N 0.194 120.796 120.500 0.171 0.000 2.081 40 R HA -0.134 4.207 4.340 0.001 0.000 0.235 40 R C 2.341 178.637 176.300 -0.007 0.000 1.131 40 R CA 1.252 57.394 56.100 0.070 0.000 0.960 40 R CB -0.613 29.759 30.300 0.120 0.000 0.856 40 R HN 0.379 nan 8.270 nan 0.000 0.436 41 A N 0.742 123.574 122.820 0.020 0.000 1.902 41 A HA -0.108 4.212 4.320 0.001 0.000 0.217 41 A C 2.353 179.922 177.584 -0.025 0.000 1.181 41 A CA 1.676 53.718 52.037 0.008 0.000 0.623 41 A CB -0.780 18.236 19.000 0.027 0.000 0.818 41 A HN 0.536 nan 8.150 nan 0.000 0.443 42 A N 0.010 122.798 122.820 -0.053 0.000 1.877 42 A HA -0.075 4.245 4.320 0.001 0.000 0.216 42 A C 2.023 179.538 177.584 -0.115 0.000 1.186 42 A CA 1.675 53.661 52.037 -0.085 0.000 0.620 42 A CB -0.502 18.445 19.000 -0.088 0.000 0.822 42 A HN 0.405 nan 8.150 nan 0.000 0.443 43 I N 0.027 120.478 120.570 -0.200 0.000 2.226 43 I HA -0.183 3.987 4.170 0.001 0.000 0.245 43 I C 2.706 178.789 176.117 -0.057 0.000 1.100 43 I CA 1.560 62.767 61.300 -0.156 0.000 1.374 43 I CB -2.008 35.850 38.000 -0.238 0.000 1.057 43 I HN 0.358 nan 8.210 nan 0.000 0.413 44 G N 0.861 109.636 108.800 -0.042 0.000 2.418 44 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 44 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 44 G C 1.878 176.783 174.900 0.008 0.000 1.158 44 G CA 0.427 45.522 45.100 -0.008 0.000 0.771 44 G HN 0.309 nan 8.290 nan 0.000 0.545 45 L N -0.245 120.987 121.223 0.016 0.000 2.056 45 L HA 0.032 4.373 4.340 0.001 0.000 0.207 45 L C 2.908 179.833 176.870 0.092 0.000 1.078 45 L CA 0.557 55.429 54.840 0.054 0.000 0.749 45 L CB -0.328 41.766 42.059 0.059 0.000 0.901 45 L HN 0.182 nan 8.230 nan 0.000 0.433 46 L N -0.663 120.609 121.223 0.082 0.000 2.046 46 L HA -0.186 4.155 4.340 0.001 0.000 0.208 46 L C 2.864 179.774 176.870 0.067 0.000 1.077 46 L CA 1.163 56.070 54.840 0.113 0.000 0.747 46 L CB -0.762 41.338 42.059 0.068 0.000 0.896 46 L HN 0.232 nan 8.230 nan 0.000 0.432 47 A N 0.062 122.901 122.820 0.031 0.000 1.902 47 A HA -0.208 4.113 4.320 0.001 0.000 0.217 47 A C 2.415 179.993 177.584 -0.011 0.000 1.181 47 A CA 1.552 53.596 52.037 0.011 0.000 0.623 47 A CB -0.480 18.523 19.000 0.005 0.000 0.818 47 A HN 0.308 nan 8.150 nan 0.000 0.443 48 R N -1.670 118.825 120.500 -0.008 0.000 2.092 48 R HA -0.117 4.223 4.340 0.001 0.000 0.231 48 R C 2.318 178.574 176.300 -0.073 0.000 1.119 48 R CA 1.246 57.328 56.100 -0.031 0.000 0.970 48 R CB -0.576 29.716 30.300 -0.014 0.000 0.864 48 R HN 0.819 nan 8.270 nan 0.000 0.440 49 H N 1.224 120.177 119.070 -0.194 0.000 2.290 49 H HA -0.115 4.441 4.556 -0.000 0.000 0.298 49 H C 2.037 177.202 175.328 -0.271 0.000 1.087 49 H CA 1.675 57.502 56.048 -0.370 0.000 1.291 49 H CB 0.000 29.283 29.762 -0.798 0.000 1.369 49 H HN 0.130 nan 8.280 nan 0.000 0.492 50 L N 0.528 121.606 121.223 -0.242 0.000 2.083 50 L HA -0.174 4.166 4.340 0.001 0.000 0.209 50 L C 2.933 179.746 176.870 -0.096 0.000 1.083 50 L CA 1.520 56.286 54.840 -0.124 0.000 0.752 50 L CB -0.328 41.741 42.059 0.018 0.000 0.899 50 L HN 0.233 nan 8.230 nan 0.000 0.433 51 K N 0.230 120.568 120.400 -0.104 0.000 2.057 51 K HA -0.124 4.196 4.320 0.001 0.000 0.206 51 K C 2.132 178.654 176.600 -0.130 0.000 1.050 51 K CA 1.172 57.410 56.287 -0.083 0.000 0.935 51 K CB -0.061 32.403 32.500 -0.060 0.000 0.715 51 K HN 0.243 nan 8.250 nan 0.000 0.439 52 A N 0.001 122.710 122.820 -0.186 0.000 1.969 52 A HA -0.093 4.227 4.320 0.001 0.000 0.218 52 A C 2.013 179.429 177.584 -0.280 0.000 1.169 52 A CA 1.933 53.849 52.037 -0.202 0.000 0.635 52 A CB -0.553 18.329 19.000 -0.197 0.000 0.810 52 A HN 0.381 nan 8.150 nan 0.000 0.445 53 T N -1.585 112.707 114.554 -0.436 0.000 2.983 53 T HA 0.040 4.390 4.350 0.001 0.000 0.250 53 T C 1.455 175.767 174.700 -0.647 0.000 1.037 53 T CA 1.068 62.792 62.100 -0.626 0.000 1.142 53 T CB -0.196 68.088 68.868 -0.973 0.000 0.876 53 T HN 0.635 nan 8.240 nan 0.000 0.455 54 H N -0.149 118.811 119.070 -0.183 0.000 2.755 54 H HA 0.391 4.948 4.556 0.001 0.000 0.273 54 H C 1.693 176.965 175.328 -0.093 0.000 1.055 54 H CA 0.423 56.400 56.048 -0.119 0.000 1.191 54 H CB 0.333 30.030 29.762 -0.107 0.000 1.536 54 H HN 0.480 nan 8.280 nan 0.000 0.529 55 G N 0.898 109.684 108.800 -0.024 0.000 2.574 55 G HA2 -0.353 3.608 3.960 0.001 0.000 0.286 55 G HA3 -0.353 3.608 3.960 0.001 0.000 0.286 55 G C 1.101 175.995 174.900 -0.011 0.000 1.212 55 G CA 0.117 45.200 45.100 -0.027 0.000 0.979 55 G HN 0.512 nan 8.290 nan 0.000 0.557 56 G N -0.328 108.462 108.800 -0.016 0.000 3.448 56 G HA2 0.421 4.382 3.960 0.001 0.000 0.261 56 G HA3 0.421 4.382 3.960 0.001 0.000 0.261 56 G C 1.187 176.071 174.900 -0.026 0.000 1.173 56 G CA 0.756 45.841 45.100 -0.025 0.000 0.835 56 G HN 0.608 nan 8.290 nan 0.000 0.534 57 R N -0.266 120.230 120.500 -0.007 0.000 2.310 57 R HA 0.208 4.548 4.340 0.001 0.000 0.202 57 R C 0.231 176.505 176.300 -0.044 0.000 0.933 57 R CA 0.018 56.111 56.100 -0.012 0.000 1.054 57 R CB 0.228 30.541 30.300 0.020 0.000 0.985 57 R HN 0.353 nan 8.270 nan 0.000 0.489 58 I N 1.385 121.916 120.570 -0.065 0.000 2.371 58 I HA -0.002 4.169 4.170 0.001 0.000 0.290 58 I C 0.620 176.661 176.117 -0.127 0.000 1.028 58 I CA -0.104 61.135 61.300 -0.101 0.000 1.345 58 I CB 1.226 39.160 38.000 -0.110 0.000 1.407 58 I HN -0.068 nan 8.210 nan 0.000 0.501 59 D N 4.764 125.079 120.400 -0.142 0.000 2.259 59 D HA 0.035 4.676 4.640 0.001 0.000 0.216 59 D C -0.306 175.622 176.300 -0.620 0.000 0.961 59 D CA 1.526 55.328 54.000 -0.329 0.000 0.878 59 D CB 0.319 40.993 40.800 -0.210 0.000 1.009 59 D HN 0.376 nan 8.370 nan 0.000 0.490 60 Y N -0.363 119.927 120.300 -0.016 0.000 2.562 60 Y HA 0.333 4.883 4.550 0.000 0.000 0.345 60 Y C -0.102 175.795 175.900 -0.006 0.000 1.045 60 Y CA -1.205 56.891 58.100 -0.006 0.000 1.028 60 Y CB 1.906 40.366 38.460 0.000 0.000 1.297 60 Y HN -0.294 nan 8.280 nan 0.000 0.463 61 I N 2.175 122.850 120.570 0.174 0.000 2.440 61 I HA 0.495 4.666 4.170 0.001 0.000 0.294 61 I C 0.082 176.282 176.117 0.137 0.000 0.995 61 I CA -0.701 60.675 61.300 0.126 0.000 1.306 61 I CB 1.015 39.079 38.000 0.106 0.000 1.407 61 I HN 0.712 nan 8.210 nan 0.000 0.501 62 A N 5.064 127.953 122.820 0.115 0.000 2.273 62 A HA 0.723 5.043 4.320 0.001 0.000 0.315 62 A C 0.260 177.931 177.584 0.146 0.000 1.256 62 A CA -0.465 51.638 52.037 0.110 0.000 0.851 62 A CB 0.714 19.767 19.000 0.088 0.000 1.172 62 A HN 0.844 nan 8.150 nan 0.000 0.508 63 G N 1.797 110.708 108.800 0.186 0.000 2.348 63 G HA2 0.539 4.499 3.960 0.001 0.000 0.312 63 G HA3 0.539 4.499 3.960 0.001 0.000 0.312 63 G C -0.366 174.772 174.900 0.397 0.000 1.126 63 G CA -0.573 44.703 45.100 0.294 0.000 0.865 63 G HN 0.695 nan 8.290 nan 0.000 0.474 64 L N 2.049 123.437 121.223 0.274 0.000 2.292 64 L HA 0.226 4.566 4.340 0.001 0.000 0.284 64 L C 0.064 176.827 176.870 -0.179 0.000 1.065 64 L CA -0.961 53.949 54.840 0.117 0.000 0.806 64 L CB 1.413 43.504 42.059 0.053 0.000 1.175 64 L HN 0.440 nan 8.230 nan 0.000 0.431 65 D N 1.379 121.487 120.400 -0.486 0.000 2.390 65 D HA 0.018 4.659 4.640 0.001 0.000 0.249 65 D C 0.850 176.853 176.300 -0.495 0.000 1.144 65 D CA 0.077 53.388 54.000 -1.148 0.000 0.880 65 D CB 1.430 41.833 40.800 -0.662 0.000 1.182 65 D HN 0.575 nan 8.370 nan 0.000 0.451 66 S N 3.626 119.082 115.700 -0.407 0.000 2.514 66 S HA 0.083 4.554 4.470 0.001 0.000 0.223 66 S C 1.566 176.032 174.600 -0.224 0.000 1.046 66 S CA -0.271 57.616 58.200 -0.521 0.000 0.914 66 S CB 0.153 63.218 63.200 -0.224 0.000 0.807 66 S HN 0.480 nan 8.310 nan 0.000 0.497 67 R N 0.954 121.422 120.500 -0.053 0.000 2.153 67 R HA 0.138 4.478 4.340 0.001 0.000 0.218 67 R C 2.465 178.921 176.300 0.261 0.000 1.072 67 R CA 0.918 57.089 56.100 0.119 0.000 0.990 67 R CB -0.700 29.698 30.300 0.162 0.000 0.889 67 R HN 0.566 nan 8.270 nan 0.000 0.452 68 G N 0.783 109.704 108.800 0.201 0.000 2.448 68 G HA2 -0.225 3.735 3.960 0.001 0.000 0.219 68 G HA3 -0.225 3.735 3.960 0.001 0.000 0.219 68 G C 1.011 176.176 174.900 0.441 0.000 1.127 68 G CA 0.331 45.626 45.100 0.325 0.000 0.766 68 G HN 0.147 nan 8.290 nan 0.000 0.552 69 F N 0.846 120.877 119.950 0.135 0.000 2.269 69 F HA 0.091 4.618 4.527 0.000 0.000 0.301 69 F C 2.516 178.342 175.800 0.044 0.000 1.082 69 F CA -0.049 58.002 58.000 0.084 0.000 1.360 69 F CB -0.657 38.374 39.000 0.053 0.000 1.041 69 F HN 0.092 nan 8.300 nan 0.000 0.512 70 L N -2.182 119.144 121.223 0.172 0.000 2.201 70 L HA -0.178 4.162 4.340 0.001 0.000 0.212 70 L C 1.883 178.625 176.870 -0.214 0.000 1.105 70 L CA 1.153 55.901 54.840 -0.152 0.000 0.775 70 L CB -0.518 41.282 42.059 -0.432 0.000 0.913 70 L HN 0.020 nan 8.230 nan 0.000 0.440 71 F N -1.735 118.385 119.950 0.284 0.000 2.592 71 F HA 0.236 4.764 4.527 0.001 0.000 0.280 71 F C 2.426 178.326 175.800 0.166 0.000 1.083 71 F CA 0.396 58.533 58.000 0.229 0.000 1.365 71 F CB -0.897 38.182 39.000 0.131 0.000 1.100 71 F HN -0.112 nan 8.300 nan 0.000 0.633 72 G N 1.956 110.950 108.800 0.324 0.000 2.491 72 G HA2 -0.230 3.730 3.960 0.001 0.000 0.218 72 G HA3 -0.230 3.730 3.960 0.001 0.000 0.218 72 G C -0.778 174.215 174.900 0.155 0.000 1.180 72 G CA 1.167 46.398 45.100 0.219 0.000 0.774 72 G HN 0.204 nan 8.290 nan 0.000 0.562 73 P HA -0.034 nan 4.420 nan 0.000 0.215 73 P C 2.248 179.617 177.300 0.115 0.000 1.153 73 P CA 1.802 64.956 63.100 0.090 0.000 0.853 73 P CB -0.096 31.637 31.700 0.055 0.000 0.788 74 S N -0.752 115.051 115.700 0.172 0.000 2.387 74 S HA -0.093 4.378 4.470 0.001 0.000 0.226 74 S C 1.756 176.425 174.600 0.116 0.000 1.026 74 S CA 0.710 59.018 58.200 0.180 0.000 0.972 74 S CB -1.076 62.319 63.200 0.326 0.000 0.814 74 S HN 0.047 nan 8.310 nan 0.000 0.477 75 L N 2.258 123.550 121.223 0.115 0.000 2.027 75 L HA 0.038 4.378 4.340 0.001 0.000 0.206 75 L C 2.380 179.289 176.870 0.066 0.000 1.074 75 L CA 1.892 56.780 54.840 0.079 0.000 0.745 75 L CB -1.215 40.903 42.059 0.099 0.000 0.898 75 L HN 0.229 nan 8.230 nan 0.000 0.433 76 A N -1.016 121.850 122.820 0.077 0.000 1.873 76 A HA -0.277 4.043 4.320 0.001 0.000 0.218 76 A C 2.196 179.805 177.584 0.043 0.000 1.193 76 A CA 1.942 54.014 52.037 0.059 0.000 0.629 76 A CB -0.745 18.301 19.000 0.076 0.000 0.826 76 A HN 0.623 nan 8.150 nan 0.000 0.447 77 Q N -0.920 118.911 119.800 0.053 0.000 2.096 77 Q HA -0.230 4.111 4.340 0.001 0.000 0.204 77 Q C 2.014 178.034 176.000 0.034 0.000 0.982 77 Q CA 1.957 57.786 55.803 0.043 0.000 0.850 77 Q CB -0.381 28.390 28.738 0.055 0.000 0.901 77 Q HN 0.812 nan 8.270 nan 0.000 0.422 78 E N 0.605 120.828 120.200 0.039 0.000 2.153 78 E HA -0.106 4.244 4.350 0.001 0.000 0.194 78 E C 1.566 178.173 176.600 0.012 0.000 0.988 78 E CA 0.811 57.227 56.400 0.027 0.000 0.811 78 E CB -0.124 29.591 29.700 0.026 0.000 0.746 78 E HN 0.310 nan 8.360 nan 0.000 0.466 79 L N -1.128 120.101 121.223 0.009 0.000 2.592 79 L HA 0.298 4.639 4.340 0.001 0.000 0.227 79 L C 1.300 178.160 176.870 -0.017 0.000 1.127 79 L CA 0.256 55.092 54.840 -0.006 0.000 0.884 79 L CB 0.028 42.082 42.059 -0.009 0.000 1.065 79 L HN 0.358 nan 8.230 nan 0.000 0.457 80 G N 0.732 109.527 108.800 -0.008 0.000 2.160 80 G HA2 -0.265 3.695 3.960 0.001 0.000 0.251 80 G HA3 -0.265 3.695 3.960 0.001 0.000 0.251 80 G C -0.005 174.875 174.900 -0.032 0.000 1.008 80 G CA 0.186 45.276 45.100 -0.016 0.000 0.724 80 G HN 0.266 nan 8.290 nan 0.000 0.514 81 L N -0.571 120.635 121.223 -0.028 0.000 2.303 81 L HA 0.817 5.158 4.340 0.001 0.000 0.266 81 L C 1.197 178.075 176.870 0.013 0.000 1.011 81 L CA -0.857 53.949 54.840 -0.056 0.000 0.818 81 L CB 1.598 43.610 42.059 -0.078 0.000 1.326 81 L HN 0.167 nan 8.230 nan 0.000 0.435 82 G N -0.669 108.163 108.800 0.053 0.000 2.572 82 G HA2 0.371 4.331 3.960 0.001 0.000 0.261 82 G HA3 0.371 4.331 3.960 0.001 0.000 0.261 82 G C -1.114 173.944 174.900 0.263 0.000 1.197 82 G CA -0.214 45.008 45.100 0.203 0.000 0.870 82 G HN 0.613 nan 8.290 nan 0.000 0.548 83 C N 1.514 120.914 119.300 0.168 0.000 2.379 83 C HA 0.726 5.187 4.460 0.001 0.000 0.323 83 C C 0.280 175.289 174.990 0.030 0.000 1.262 83 C CA -0.498 58.586 59.018 0.111 0.000 1.581 83 C CB -0.006 27.769 27.740 0.058 0.000 2.221 83 C HN 0.823 nan 8.230 nan 0.000 0.497 84 V N 5.271 125.187 119.914 0.004 0.000 2.850 84 V HA 0.742 4.862 4.120 0.001 0.000 0.315 84 V C -0.676 175.407 176.094 -0.017 0.000 1.064 84 V CA -0.702 61.557 62.300 -0.068 0.000 0.979 84 V CB 1.625 33.361 31.823 -0.145 0.000 1.039 84 V HN 0.810 nan 8.190 nan 0.000 0.452 85 L N 3.143 124.354 121.223 -0.021 0.000 2.329 85 L HA 0.639 4.980 4.340 0.001 0.000 0.279 85 L C -0.659 176.300 176.870 0.149 0.000 1.014 85 L CA -0.468 54.409 54.840 0.061 0.000 0.814 85 L CB 1.826 43.850 42.059 -0.058 0.000 1.257 85 L HN 0.542 nan 8.230 nan 0.000 0.424 86 I N 3.261 123.982 120.570 0.251 0.000 2.389 86 I HA 0.466 4.636 4.170 0.001 0.000 0.288 86 I C -0.238 176.006 176.117 0.212 0.000 0.999 86 I CA -0.505 60.901 61.300 0.177 0.000 1.129 86 I CB 1.601 39.671 38.000 0.116 0.000 1.288 86 I HN 0.599 nan 8.210 nan 0.000 0.444 87 R N 4.751 125.354 120.500 0.172 0.000 2.832 87 R HA 0.549 4.889 4.340 0.001 0.000 0.271 87 R C -0.517 175.838 176.300 0.091 0.000 0.996 87 R CA -1.231 54.964 56.100 0.158 0.000 0.977 87 R CB 1.924 32.347 30.300 0.205 0.000 1.168 87 R HN 0.365 nan 8.270 nan 0.000 0.482 88 K N 1.078 121.509 120.400 0.052 0.000 2.187 88 K HA 0.057 4.378 4.320 0.001 0.000 0.247 88 K C 0.500 177.186 176.600 0.143 0.000 1.019 88 K CA -0.262 56.066 56.287 0.068 0.000 0.893 88 K CB 0.382 32.900 32.500 0.030 0.000 1.025 88 K HN 0.225 nan 8.250 nan 0.000 0.500 89 R N -0.256 120.364 120.500 0.201 0.000 2.585 89 R HA 0.118 4.458 4.340 0.001 0.000 0.275 89 R C 1.110 177.503 176.300 0.156 0.000 1.018 89 R CA 1.287 57.563 56.100 0.294 0.000 1.072 89 R CB -1.110 29.403 30.300 0.356 0.000 0.953 89 R HN 0.925 nan 8.270 nan 0.000 0.419 90 G N 2.774 111.646 108.800 0.119 0.000 2.155 90 G HA2 -0.280 3.680 3.960 0.001 0.000 0.257 90 G HA3 -0.280 3.680 3.960 0.001 0.000 0.257 90 G C 0.973 175.909 174.900 0.061 0.000 0.983 90 G CA 0.664 45.797 45.100 0.054 0.000 0.676 90 G HN 0.628 nan 8.290 nan 0.000 0.528 91 K N -0.681 119.772 120.400 0.088 0.000 2.137 91 K HA 0.250 4.570 4.320 0.001 0.000 0.202 91 K C 1.432 178.079 176.600 0.078 0.000 1.052 91 K CA 0.423 56.763 56.287 0.087 0.000 0.961 91 K CB 0.101 32.671 32.500 0.117 0.000 0.741 91 K HN 0.476 nan 8.250 nan 0.000 0.452 92 L N 3.488 124.760 121.223 0.082 0.000 2.334 92 L HA 0.237 4.578 4.340 0.001 0.000 0.277 92 L C -1.974 174.923 176.870 0.046 0.000 1.075 92 L CA -1.846 53.035 54.840 0.068 0.000 0.804 92 L CB 1.133 43.241 42.059 0.081 0.000 1.174 92 L HN 0.031 nan 8.230 nan 0.000 0.438 93 P HA 0.489 nan 4.420 nan 0.000 0.283 93 P C -0.066 177.245 177.300 0.019 0.000 1.278 93 P CA 0.002 63.115 63.100 0.020 0.000 0.834 93 P CB 1.652 33.361 31.700 0.015 0.000 1.150 94 G N 0.886 109.693 108.800 0.011 0.000 2.693 94 G HA2 -0.119 3.842 3.960 0.001 0.000 0.226 94 G HA3 -0.119 3.842 3.960 0.001 0.000 0.226 94 G C -2.743 172.165 174.900 0.013 0.000 1.354 94 G CA -0.746 44.360 45.100 0.010 0.000 0.873 94 G HN 0.610 nan 8.290 nan 0.000 0.562 95 P HA 0.456 nan 4.420 nan 0.000 0.271 95 P C 0.237 177.556 177.300 0.032 0.000 1.216 95 P CA 0.702 63.814 63.100 0.019 0.000 0.771 95 P CB 1.003 32.712 31.700 0.016 0.000 0.864 96 T N 0.075 114.656 114.554 0.047 0.000 2.883 96 T HA 0.667 5.017 4.350 0.001 0.000 0.296 96 T C -0.480 174.280 174.700 0.101 0.000 1.117 96 T CA -0.983 61.162 62.100 0.076 0.000 1.006 96 T CB 0.833 69.762 68.868 0.103 0.000 1.191 96 T HN 0.096 nan 8.240 nan 0.000 0.508 97 L N 1.438 122.733 121.223 0.120 0.000 2.343 97 L HA 0.564 4.905 4.340 0.001 0.000 0.275 97 L C -0.413 176.605 176.870 0.247 0.000 1.056 97 L CA -0.964 53.968 54.840 0.153 0.000 0.804 97 L CB 1.502 43.623 42.059 0.104 0.000 1.203 97 L HN 0.644 nan 8.230 nan 0.000 0.440 98 W N 3.043 124.361 121.300 0.030 0.000 2.632 98 W HA 0.729 5.390 4.660 0.002 0.000 0.328 98 W C -1.448 175.102 176.519 0.050 0.000 1.044 98 W CA -0.883 56.483 57.345 0.035 0.000 1.225 98 W CB 1.953 31.426 29.460 0.021 0.000 1.396 98 W HN 0.505 nan 8.180 nan 0.000 0.499 99 A N 3.658 126.142 122.820 -0.560 0.000 2.353 99 A HA 0.512 4.833 4.320 0.001 0.000 0.299 99 A C -1.296 175.771 177.584 -0.863 0.000 1.089 99 A CA -0.435 51.310 52.037 -0.487 0.000 0.736 99 A CB 1.675 20.605 19.000 -0.116 0.000 1.195 99 A HN 0.422 nan 8.150 nan 0.000 0.447 100 S N 2.415 117.670 115.700 -0.741 0.000 2.774 100 S HA 0.621 5.091 4.470 0.001 0.000 0.297 100 S C -1.646 172.802 174.600 -0.254 0.000 1.143 100 S CA -0.207 57.668 58.200 -0.542 0.000 1.090 100 S CB 0.056 63.037 63.200 -0.366 0.000 1.019 100 S HN 0.496 nan 8.310 nan 0.000 0.482 101 Y N 2.613 122.797 120.300 -0.194 0.000 2.331 101 Y HA 0.418 4.968 4.550 0.001 0.000 0.338 101 Y C 0.612 176.470 175.900 -0.070 0.000 0.992 101 Y CA -0.433 57.601 58.100 -0.110 0.000 1.121 101 Y CB 1.852 40.247 38.460 -0.109 0.000 1.184 101 Y HN 0.503 nan 8.280 nan 0.000 0.469 102 S N 5.597 121.319 115.700 0.036 0.000 2.430 102 S HA 0.571 5.042 4.470 0.001 0.000 0.289 102 S C -0.489 174.145 174.600 0.056 0.000 1.143 102 S CA -0.626 57.596 58.200 0.036 0.000 1.067 102 S CB 0.081 63.287 63.200 0.010 0.000 0.964 102 S HN 0.454 nan 8.310 nan 0.000 0.485 103 L N 2.155 123.406 121.223 0.047 0.000 2.286 103 L HA 0.470 4.810 4.340 0.001 0.000 0.265 103 L C 1.788 178.667 176.870 0.014 0.000 1.012 103 L CA -0.957 53.904 54.840 0.036 0.000 0.818 103 L CB 0.875 42.948 42.059 0.024 0.000 1.337 103 L HN 0.667 nan 8.230 nan 0.000 0.438 104 E N -0.042 120.162 120.200 0.007 0.000 2.118 104 E HA -0.283 4.068 4.350 0.001 0.000 0.195 104 E C 1.457 178.054 176.600 -0.005 0.000 0.992 104 E CA 2.297 58.697 56.400 0.000 0.000 0.804 104 E CB -0.301 29.398 29.700 -0.003 0.000 0.741 104 E HN 0.758 nan 8.360 nan 0.000 0.458 105 Y N 0.797 121.091 120.300 -0.009 0.000 2.458 105 Y HA 0.515 5.066 4.550 0.001 0.000 0.254 105 Y C 1.142 177.031 175.900 -0.017 0.000 1.120 105 Y CA -0.001 58.090 58.100 -0.015 0.000 1.282 105 Y CB 0.989 39.437 38.460 -0.021 0.000 1.109 105 Y HN 0.389 nan 8.280 nan 0.000 0.526 106 G N -0.760 108.033 108.800 -0.011 0.000 2.364 106 G HA2 0.442 4.402 3.960 0.001 0.000 0.286 106 G HA3 0.442 4.402 3.960 0.001 0.000 0.286 106 G C -1.648 173.254 174.900 0.002 0.000 1.241 106 G CA -0.835 44.259 45.100 -0.009 0.000 0.887 106 G HN 0.161 nan 8.290 nan 0.000 0.484 107 K N -0.187 120.215 120.400 0.004 0.000 2.203 107 K HA 0.718 5.038 4.320 0.001 0.000 0.251 107 K C -0.744 175.855 176.600 -0.003 0.000 0.944 107 K CA -0.638 55.657 56.287 0.014 0.000 0.829 107 K CB 2.577 35.091 32.500 0.022 0.000 1.125 107 K HN 0.729 nan 8.250 nan 0.000 0.430 108 A N 2.873 125.692 122.820 -0.003 0.000 2.277 108 A HA 0.284 4.605 4.320 0.001 0.000 0.318 108 A C -0.825 176.708 177.584 -0.085 0.000 1.339 108 A CA -0.618 51.393 52.037 -0.043 0.000 0.875 108 A CB 0.255 19.211 19.000 -0.073 0.000 1.158 108 A HN 0.738 nan 8.150 nan 0.000 0.514 109 E N 2.848 122.973 120.200 -0.124 0.000 2.182 109 E HA 0.581 4.932 4.350 0.001 0.000 0.258 109 E C -1.329 175.136 176.600 -0.225 0.000 0.879 109 E CA -0.263 55.964 56.400 -0.290 0.000 0.754 109 E CB 1.837 31.454 29.700 -0.138 0.000 1.162 109 E HN 0.628 nan 8.360 nan 0.000 0.419 110 L N 2.119 123.146 121.223 -0.327 0.000 2.350 110 L HA 0.538 4.878 4.340 0.001 0.000 0.260 110 L C -0.356 176.490 176.870 -0.040 0.000 1.015 110 L CA -0.901 53.872 54.840 -0.112 0.000 0.821 110 L CB 2.240 44.253 42.059 -0.076 0.000 1.370 110 L HN 0.555 nan 8.230 nan 0.000 0.416 111 E N 1.297 121.560 120.200 0.105 0.000 2.383 111 E HA 0.717 5.067 4.350 0.001 0.000 0.275 111 E C -1.374 175.303 176.600 0.128 0.000 0.918 111 E CA -0.806 55.704 56.400 0.183 0.000 0.764 111 E CB 3.419 33.300 29.700 0.301 0.000 1.252 111 E HN 0.484 nan 8.360 nan 0.000 0.449 112 I N 0.714 121.353 120.570 0.116 0.000 2.722 112 I HA 0.170 4.340 4.170 0.001 0.000 0.295 112 I C -0.952 175.207 176.117 0.070 0.000 1.161 112 I CA -0.771 60.578 61.300 0.082 0.000 1.032 112 I CB 2.350 40.386 38.000 0.059 0.000 1.244 112 I HN 0.604 nan 8.210 nan 0.000 0.421 113 Q N 5.353 125.181 119.800 0.047 0.000 2.330 113 Q HA 0.081 4.421 4.340 0.001 0.000 0.279 113 Q C 0.531 176.545 176.000 0.023 0.000 1.024 113 Q CA 0.131 55.953 55.803 0.032 0.000 0.900 113 Q CB 1.059 29.805 28.738 0.013 0.000 1.221 113 Q HN 0.497 nan 8.270 nan 0.000 0.396 114 K N 1.448 121.864 120.400 0.026 0.000 2.280 114 K HA -0.164 4.156 4.320 0.001 0.000 0.202 114 K C 0.578 177.183 176.600 0.007 0.000 1.047 114 K CA 1.420 57.720 56.287 0.022 0.000 0.942 114 K CB 0.196 32.711 32.500 0.024 0.000 0.739 114 K HN 0.630 nan 8.250 nan 0.000 0.457 115 D N -1.036 119.362 120.400 -0.003 0.000 2.388 115 D HA 0.075 4.715 4.640 0.001 0.000 0.221 115 D C 1.110 177.386 176.300 -0.040 0.000 1.133 115 D CA 0.037 54.028 54.000 -0.015 0.000 0.831 115 D CB 0.271 41.064 40.800 -0.012 0.000 0.962 115 D HN -0.011 nan 8.370 nan 0.000 0.502 116 A N 0.274 123.066 122.820 -0.046 0.000 1.940 116 A HA 0.088 4.409 4.320 0.001 0.000 0.219 116 A C 0.936 178.424 177.584 -0.160 0.000 1.176 116 A CA 0.855 52.837 52.037 -0.092 0.000 0.631 116 A CB -0.214 18.745 19.000 -0.068 0.000 0.814 116 A HN 0.383 nan 8.150 nan 0.000 0.446 117 L N -1.158 120.000 121.223 -0.107 0.000 2.415 117 L HA 0.368 4.708 4.340 0.001 0.000 0.256 117 L C -0.654 176.199 176.870 -0.029 0.000 1.010 117 L CA -1.074 53.704 54.840 -0.104 0.000 0.826 117 L CB 2.163 44.178 42.059 -0.072 0.000 1.405 117 L HN 0.449 nan 8.230 nan 0.000 0.410 118 E N 0.694 120.897 120.200 0.005 0.000 2.248 118 E HA 0.503 4.853 4.350 0.001 0.000 0.272 118 E C -2.660 173.960 176.600 0.033 0.000 1.008 118 E CA -2.178 54.236 56.400 0.023 0.000 0.856 118 E CB 0.752 30.474 29.700 0.036 0.000 1.120 118 E HN 0.166 nan 8.360 nan 0.000 0.397 119 P HA 0.049 nan 4.420 nan 0.000 0.266 119 P C 0.626 177.947 177.300 0.035 0.000 1.195 119 P CA 1.056 64.174 63.100 0.029 0.000 0.768 119 P CB 0.579 32.293 31.700 0.024 0.000 0.838 120 G N 0.870 109.691 108.800 0.035 0.000 2.195 120 G HA2 -0.240 3.720 3.960 0.001 0.000 0.246 120 G HA3 -0.240 3.720 3.960 0.001 0.000 0.246 120 G C 0.122 175.049 174.900 0.044 0.000 0.984 120 G CA -0.336 44.785 45.100 0.035 0.000 0.633 120 G HN 0.587 nan 8.290 nan 0.000 0.525 121 Q N 0.413 120.251 119.800 0.064 0.000 2.352 121 Q HA 0.463 4.803 4.340 0.001 0.000 0.260 121 Q C 0.430 176.478 176.000 0.079 0.000 0.976 121 Q CA 0.076 55.936 55.803 0.096 0.000 0.881 121 Q CB 0.647 29.489 28.738 0.174 0.000 1.235 121 Q HN 0.429 nan 8.270 nan 0.000 0.419 122 R N 1.210 121.746 120.500 0.060 0.000 2.346 122 R HA 0.528 4.868 4.340 0.001 0.000 0.311 122 R C -0.940 175.378 176.300 0.030 0.000 0.983 122 R CA -0.462 55.651 56.100 0.023 0.000 0.880 122 R CB 1.236 31.527 30.300 -0.015 0.000 1.100 122 R HN 0.301 nan 8.270 nan 0.000 0.453 123 V N 3.044 122.968 119.914 0.016 0.000 2.789 123 V HA 0.401 4.522 4.120 0.001 0.000 0.311 123 V C -0.484 175.598 176.094 -0.020 0.000 1.073 123 V CA -0.937 61.385 62.300 0.036 0.000 0.921 123 V CB 2.444 34.310 31.823 0.072 0.000 1.009 123 V HN 0.417 nan 8.190 nan 0.000 0.426 124 V N 3.889 123.795 119.914 -0.013 0.000 2.459 124 V HA 0.474 4.594 4.120 0.001 0.000 0.295 124 V C -0.158 175.965 176.094 0.048 0.000 1.029 124 V CA -0.610 61.681 62.300 -0.015 0.000 0.874 124 V CB 1.991 33.780 31.823 -0.057 0.000 0.985 124 V HN 0.638 nan 8.190 nan 0.000 0.438 125 V N 5.514 125.468 119.914 0.066 0.000 2.509 125 V HA 0.499 4.619 4.120 0.001 0.000 0.284 125 V C -0.008 176.151 176.094 0.109 0.000 1.047 125 V CA -0.353 62.002 62.300 0.091 0.000 0.952 125 V CB 1.710 33.585 31.823 0.088 0.000 0.988 125 V HN 0.609 nan 8.190 nan 0.000 0.469 126 V N 3.880 123.869 119.914 0.125 0.000 2.656 126 V HA 0.734 4.855 4.120 0.001 0.000 0.307 126 V C -1.219 174.962 176.094 0.145 0.000 1.051 126 V CA -0.167 62.210 62.300 0.129 0.000 0.893 126 V CB 2.075 33.981 31.823 0.138 0.000 0.999 126 V HN 1.022 nan 8.190 nan 0.000 0.426 127 D N 2.440 122.908 120.400 0.113 0.000 2.559 127 D HA 0.344 4.984 4.640 0.001 0.000 0.250 127 D C 0.354 176.677 176.300 0.039 0.000 1.135 127 D CA 0.097 54.161 54.000 0.107 0.000 0.955 127 D CB 2.373 43.216 40.800 0.072 0.000 1.442 127 D HN 0.678 nan 8.370 nan 0.000 0.471 128 D N 0.462 120.899 120.400 0.061 0.000 2.144 128 D HA -0.056 4.584 4.640 0.001 0.000 0.200 128 D C 0.699 176.955 176.300 -0.074 0.000 0.978 128 D CA 0.748 54.725 54.000 -0.039 0.000 0.833 128 D CB 0.638 41.517 40.800 0.132 0.000 0.961 128 D HN 0.235 nan 8.370 nan 0.000 0.470 129 L N -0.850 120.356 121.223 -0.028 0.000 2.549 129 L HA 0.397 4.738 4.340 0.001 0.000 0.259 129 L C -2.093 174.758 176.870 -0.032 0.000 0.934 129 L CA -1.090 53.726 54.840 -0.039 0.000 0.865 129 L CB 2.204 44.206 42.059 -0.096 0.000 1.352 129 L HN -0.040 nan 8.230 nan 0.000 0.410 130 L N 4.517 125.717 121.223 -0.038 0.000 2.296 130 L HA 0.876 5.217 4.340 0.001 0.000 0.286 130 L C -0.082 176.705 176.870 -0.139 0.000 1.023 130 L CA 0.608 55.366 54.840 -0.136 0.000 0.812 130 L CB 1.369 43.222 42.059 -0.344 0.000 1.223 130 L HN 0.840 nan 8.230 nan 0.000 0.421 131 A N 2.488 125.227 122.820 -0.135 0.000 2.733 131 A HA 0.275 4.595 4.320 0.001 0.000 0.210 131 A C 1.419 178.928 177.584 -0.125 0.000 2.062 131 A CA 0.687 52.658 52.037 -0.110 0.000 1.765 131 A CB -0.448 18.502 19.000 -0.083 0.000 1.287 131 A HN 0.725 nan 8.150 nan 0.000 0.395 132 T N -2.951 111.540 114.554 -0.105 0.000 2.962 132 T HA 0.324 4.675 4.350 0.001 0.000 0.270 132 T C 1.515 176.134 174.700 -0.135 0.000 1.088 132 T CA 1.595 63.633 62.100 -0.103 0.000 1.127 132 T CB -0.208 68.612 68.868 -0.079 0.000 0.883 132 T HN 2.266 nan 8.240 nan 0.000 0.493 133 G N 0.188 108.893 108.800 -0.158 0.000 2.176 133 G HA2 -0.201 3.759 3.960 0.001 0.000 0.253 133 G HA3 -0.201 3.759 3.960 0.001 0.000 0.253 133 G C 1.158 175.953 174.900 -0.175 0.000 0.979 133 G CA 0.173 45.166 45.100 -0.179 0.000 0.641 133 G HN 0.930 nan 8.290 nan 0.000 0.530 134 G N -0.030 108.673 108.800 -0.162 0.000 2.476 134 G HA2 -0.092 3.869 3.960 0.001 0.000 0.218 134 G HA3 -0.092 3.869 3.960 0.001 0.000 0.218 134 G C 1.678 176.447 174.900 -0.218 0.000 1.164 134 G CA 2.457 47.438 45.100 -0.197 0.000 0.768 134 G HN 0.679 nan 8.290 nan 0.000 0.560 135 T N 1.196 115.661 114.554 -0.148 0.000 2.701 135 T HA -0.031 4.319 4.350 0.001 0.000 0.263 135 T C 2.516 177.146 174.700 -0.118 0.000 1.040 135 T CA 1.173 63.200 62.100 -0.121 0.000 1.147 135 T CB -0.177 68.643 68.868 -0.079 0.000 0.865 135 T HN 0.032 nan 8.240 nan 0.000 0.426 136 M N 1.633 121.171 119.600 -0.103 0.000 2.229 136 M HA -0.051 4.429 4.480 0.001 0.000 0.264 136 M C 2.288 178.527 176.300 -0.103 0.000 1.063 136 M CA 0.986 56.244 55.300 -0.069 0.000 1.114 136 M CB -1.120 31.452 32.600 -0.047 0.000 1.387 136 M HN 0.341 nan 8.290 nan 0.000 0.420 137 N N 0.579 119.176 118.700 -0.172 0.000 2.120 137 N HA -0.110 4.630 4.740 0.001 0.000 0.188 137 N C 1.612 176.956 175.510 -0.276 0.000 1.024 137 N CA 1.538 54.454 53.050 -0.224 0.000 0.852 137 N CB 0.204 38.508 38.487 -0.305 0.000 1.003 137 N HN 0.283 nan 8.380 nan 0.000 0.424 138 A N 0.971 123.588 122.820 -0.340 0.000 1.933 138 A HA 0.021 4.342 4.320 0.001 0.000 0.218 138 A C 2.396 179.917 177.584 -0.105 0.000 1.175 138 A CA 1.706 53.589 52.037 -0.258 0.000 0.628 138 A CB -0.830 18.039 19.000 -0.219 0.000 0.814 138 A HN 0.465 nan 8.150 nan 0.000 0.444 139 A N -0.828 121.943 122.820 -0.082 0.000 1.877 139 A HA -0.193 4.128 4.320 0.001 0.000 0.216 139 A C 2.303 179.880 177.584 -0.012 0.000 1.186 139 A CA 1.735 53.756 52.037 -0.027 0.000 0.620 139 A CB -1.330 17.667 19.000 -0.005 0.000 0.822 139 A HN 0.612 nan 8.150 nan 0.000 0.443 140 C N -0.815 118.470 119.300 -0.025 0.000 2.425 140 C HA -0.075 4.385 4.460 0.001 0.000 0.277 140 C C 2.647 177.636 174.990 -0.001 0.000 1.280 140 C CA 1.149 60.163 59.018 -0.007 0.000 1.744 140 C CB -1.230 26.503 27.740 -0.012 0.000 1.989 140 C HN 0.808 nan 8.230 nan 0.000 0.491 141 E N 0.797 120.990 120.200 -0.011 0.000 2.051 141 E HA -0.199 4.151 4.350 0.001 0.000 0.192 141 E C 2.021 178.640 176.600 0.032 0.000 0.991 141 E CA 1.189 57.604 56.400 0.024 0.000 0.799 141 E CB -0.195 29.545 29.700 0.066 0.000 0.748 141 E HN 0.612 nan 8.360 nan 0.000 0.449 142 L N 0.480 121.717 121.223 0.024 0.000 2.046 142 L HA -0.207 4.133 4.340 0.001 0.000 0.208 142 L C 2.626 179.514 176.870 0.031 0.000 1.077 142 L CA 0.921 55.779 54.840 0.031 0.000 0.747 142 L CB -0.346 41.730 42.059 0.028 0.000 0.896 142 L HN 0.261 nan 8.230 nan 0.000 0.432 143 L N -0.700 120.538 121.223 0.026 0.000 2.093 143 L HA -0.096 4.244 4.340 0.001 0.000 0.208 143 L C 2.645 179.531 176.870 0.027 0.000 1.085 143 L CA 1.245 56.101 54.840 0.026 0.000 0.755 143 L CB -0.996 41.080 42.059 0.028 0.000 0.904 143 L HN 0.297 nan 8.230 nan 0.000 0.435 144 G N -0.318 108.499 108.800 0.027 0.000 2.422 144 G HA2 -0.208 3.752 3.960 0.001 0.000 0.218 144 G HA3 -0.208 3.752 3.960 0.001 0.000 0.218 144 G C 1.731 176.649 174.900 0.030 0.000 1.140 144 G CA 0.261 45.378 45.100 0.028 0.000 0.775 144 G HN 0.285 nan 8.290 nan 0.000 0.545 145 R N -0.357 120.162 120.500 0.033 0.000 2.189 145 R HA 0.191 4.532 4.340 0.001 0.000 0.218 145 R C 1.859 178.178 176.300 0.031 0.000 1.074 145 R CA 0.226 56.346 56.100 0.035 0.000 0.991 145 R CB -0.186 30.140 30.300 0.042 0.000 0.883 145 R HN 0.330 nan 8.270 nan 0.000 0.457 146 L N 0.813 122.053 121.223 0.029 0.000 2.612 146 L HA 0.042 4.383 4.340 0.001 0.000 0.230 146 L C 0.231 177.115 176.870 0.024 0.000 1.140 146 L CA 0.258 55.112 54.840 0.024 0.000 0.896 146 L CB -0.220 41.849 42.059 0.017 0.000 1.065 146 L HN 0.236 nan 8.230 nan 0.000 0.447 147 Q N -0.956 118.860 119.800 0.026 0.000 2.480 147 Q HA -0.213 4.127 4.340 0.001 0.000 0.265 147 Q C 0.386 176.403 176.000 0.028 0.000 1.072 147 Q CA 0.439 56.257 55.803 0.026 0.000 1.018 147 Q CB -1.467 27.286 28.738 0.024 0.000 1.433 147 Q HN 0.583 nan 8.270 nan 0.000 0.513 148 A N 1.064 123.902 122.820 0.030 0.000 2.322 148 A HA 0.422 4.742 4.320 0.001 0.000 0.269 148 A C 0.070 177.673 177.584 0.032 0.000 1.094 148 A CA -0.223 51.836 52.037 0.036 0.000 0.807 148 A CB 0.725 19.748 19.000 0.038 0.000 1.047 148 A HN 0.311 nan 8.150 nan 0.000 0.487 149 E N 1.549 121.768 120.200 0.031 0.000 2.134 149 E HA 0.455 4.805 4.350 0.001 0.000 0.278 149 E C -1.359 175.252 176.600 0.019 0.000 0.959 149 E CA -0.541 55.873 56.400 0.024 0.000 0.783 149 E CB 1.008 30.721 29.700 0.021 0.000 1.095 149 E HN 0.355 nan 8.360 nan 0.000 0.399 150 V N 7.417 127.343 119.914 0.020 0.000 2.372 150 V HA 0.041 4.162 4.120 0.001 0.000 0.261 150 V C 1.394 177.494 176.094 0.009 0.000 1.055 150 V CA -0.050 62.260 62.300 0.016 0.000 0.930 150 V CB 0.657 32.498 31.823 0.029 0.000 1.031 150 V HN 0.879 nan 8.190 nan 0.000 0.479 151 L N 2.850 124.049 121.223 -0.041 0.000 2.093 151 L HA 0.119 4.460 4.340 0.001 0.000 0.208 151 L C 1.032 177.910 176.870 0.014 0.000 1.085 151 L CA 1.352 56.149 54.840 -0.072 0.000 0.755 151 L CB 0.069 41.918 42.059 -0.349 0.000 0.904 151 L HN 0.760 nan 8.230 nan 0.000 0.435 152 E N -2.292 117.910 120.200 0.003 0.000 2.389 152 E HA 0.253 4.603 4.350 0.001 0.000 0.281 152 E C -1.887 174.773 176.600 0.101 0.000 1.072 152 E CA -0.723 55.738 56.400 0.101 0.000 0.845 152 E CB 1.575 31.385 29.700 0.183 0.000 1.239 152 E HN -0.076 nan 8.360 nan 0.000 0.434 153 C N 2.385 121.788 119.300 0.172 0.000 2.456 153 C HA 0.869 5.330 4.460 0.001 0.000 0.325 153 C C -0.456 174.622 174.990 0.147 0.000 1.217 153 C CA -0.508 58.638 59.018 0.212 0.000 1.687 153 C CB 0.547 28.477 27.740 0.316 0.000 2.270 153 C HN 0.493 nan 8.230 nan 0.000 0.499 154 V N 1.134 121.105 119.914 0.096 0.000 3.078 154 V HA 1.037 5.157 4.120 0.001 0.000 0.311 154 V C -0.470 175.637 176.094 0.022 0.000 1.138 154 V CA -0.294 61.958 62.300 -0.079 0.000 1.007 154 V CB 1.753 33.592 31.823 0.026 0.000 1.045 154 V HN 1.065 nan 8.190 nan 0.000 0.432 155 S N 1.833 117.483 115.700 -0.083 0.000 2.625 155 S HA 0.672 5.143 4.470 0.001 0.000 0.271 155 S C -0.036 174.456 174.600 -0.179 0.000 1.161 155 S CA -0.629 57.543 58.200 -0.047 0.000 0.820 155 S CB 1.645 64.926 63.200 0.136 0.000 1.137 155 S HN 0.774 nan 8.310 nan 0.000 0.470 156 L N 0.846 121.924 121.223 -0.241 0.000 2.044 156 L HA 0.311 4.652 4.340 0.001 0.000 0.205 156 L C 0.502 177.297 176.870 -0.125 0.000 1.075 156 L CA 1.290 55.986 54.840 -0.240 0.000 0.747 156 L CB -0.329 41.542 42.059 -0.313 0.000 0.903 156 L HN 0.643 nan 8.230 nan 0.000 0.435 157 V N -0.788 119.093 119.914 -0.056 0.000 2.628 157 V HA 0.412 4.532 4.120 0.001 0.000 0.306 157 V C -0.438 175.694 176.094 0.064 0.000 1.045 157 V CA -0.903 61.420 62.300 0.039 0.000 0.905 157 V CB 1.995 33.828 31.823 0.015 0.000 0.997 157 V HN 0.180 nan 8.190 nan 0.000 0.436 158 E N 3.686 123.948 120.200 0.102 0.000 2.256 158 E HA 0.523 4.874 4.350 0.001 0.000 0.268 158 E C -1.660 174.984 176.600 0.072 0.000 0.877 158 E CA -0.733 55.710 56.400 0.071 0.000 0.757 158 E CB 1.882 31.654 29.700 0.121 0.000 1.183 158 E HN 0.659 nan 8.360 nan 0.000 0.418 159 L N 5.219 126.448 121.223 0.011 0.000 2.288 159 L HA 0.231 4.571 4.340 0.001 0.000 0.283 159 L C 1.484 178.346 176.870 -0.013 0.000 1.072 159 L CA -0.362 54.488 54.840 0.017 0.000 0.862 159 L CB 0.633 42.682 42.059 -0.017 0.000 1.245 159 L HN 0.770 nan 8.230 nan 0.000 0.432 160 T N -3.101 111.455 114.554 0.003 0.000 2.915 160 T HA -0.160 4.191 4.350 0.001 0.000 0.269 160 T C 1.891 176.578 174.700 -0.022 0.000 1.071 160 T CA 1.178 63.267 62.100 -0.018 0.000 1.132 160 T CB -0.090 68.771 68.868 -0.011 0.000 0.878 160 T HN 0.619 nan 8.240 nan 0.000 0.479 161 S N 1.772 117.465 115.700 -0.012 0.000 2.474 161 S HA 0.090 4.561 4.470 0.001 0.000 0.235 161 S C 1.813 176.398 174.600 -0.025 0.000 0.997 161 S CA 0.469 58.661 58.200 -0.013 0.000 0.949 161 S CB -0.865 62.333 63.200 -0.004 0.000 0.766 161 S HN 0.582 nan 8.310 nan 0.000 0.517 162 L N 0.332 121.533 121.223 -0.037 0.000 2.591 162 L HA 0.296 4.636 4.340 0.001 0.000 0.228 162 L C 0.607 177.437 176.870 -0.066 0.000 1.133 162 L CA -0.013 54.797 54.840 -0.049 0.000 0.880 162 L CB -0.499 41.526 42.059 -0.056 0.000 1.033 162 L HN 0.233 nan 8.230 nan 0.000 0.450 163 K N -0.637 119.721 120.400 -0.069 0.000 3.160 163 K HA -0.212 4.108 4.320 0.001 0.000 0.280 163 K C 1.387 177.921 176.600 -0.109 0.000 1.154 163 K CA 0.262 56.505 56.287 -0.074 0.000 0.822 163 K CB -2.042 30.428 32.500 -0.051 0.000 1.239 163 K HN 0.525 nan 8.250 nan 0.000 0.489 164 G N 1.295 110.000 108.800 -0.159 0.000 2.469 164 G HA2 -0.339 3.621 3.960 0.001 0.000 0.219 164 G HA3 -0.339 3.621 3.960 0.001 0.000 0.219 164 G C 1.250 175.990 174.900 -0.266 0.000 1.150 164 G CA 1.221 46.182 45.100 -0.232 0.000 0.763 164 G HN 0.484 nan 8.290 nan 0.000 0.561 165 R N 0.418 120.759 120.500 -0.265 0.000 2.091 165 R HA -0.094 4.246 4.340 0.001 0.000 0.238 165 R C 2.400 178.656 176.300 -0.074 0.000 1.136 165 R CA 1.853 57.850 56.100 -0.172 0.000 0.959 165 R CB -0.360 29.909 30.300 -0.052 0.000 0.856 165 R HN 0.514 nan 8.270 nan 0.000 0.437 166 E N 0.302 120.462 120.200 -0.066 0.000 2.051 166 E HA -0.258 4.092 4.350 0.001 0.000 0.192 166 E C 1.943 178.515 176.600 -0.045 0.000 0.991 166 E CA 1.617 57.994 56.400 -0.039 0.000 0.799 166 E CB 0.040 29.718 29.700 -0.035 0.000 0.748 166 E HN 0.241 nan 8.360 nan 0.000 0.449 167 K N 0.404 120.760 120.400 -0.072 0.000 2.097 167 K HA -0.142 4.179 4.320 0.001 0.000 0.206 167 K C 2.007 178.565 176.600 -0.070 0.000 1.049 167 K CA 1.101 57.344 56.287 -0.074 0.000 0.933 167 K CB -0.037 32.402 32.500 -0.101 0.000 0.717 167 K HN 0.136 nan 8.250 nan 0.000 0.442 168 L N 0.879 122.058 121.223 -0.075 0.000 2.179 168 L HA 0.097 4.437 4.340 0.001 0.000 0.208 168 L C 1.005 177.875 176.870 0.000 0.000 1.096 168 L CA -0.006 54.809 54.840 -0.042 0.000 0.779 168 L CB -0.483 41.555 42.059 -0.036 0.000 0.922 168 L HN 0.178 nan 8.230 nan 0.000 0.443 169 A N 1.326 124.151 122.820 0.007 0.000 2.587 169 A HA 0.052 4.372 4.320 0.001 0.000 0.233 169 A C -1.195 176.400 177.584 0.019 0.000 1.049 169 A CA -0.551 51.501 52.037 0.026 0.000 0.754 169 A CB -0.380 18.633 19.000 0.021 0.000 0.977 169 A HN 0.145 nan 8.150 nan 0.000 0.509 170 P HA 0.088 nan 4.420 nan 0.000 0.249 170 P C -0.171 177.163 177.300 0.056 0.000 1.229 170 P CA -0.001 63.123 63.100 0.039 0.000 0.788 170 P CB -0.174 31.546 31.700 0.033 0.000 1.072 171 V N 3.367 123.316 119.914 0.059 0.000 2.493 171 V HA 0.047 4.167 4.120 0.001 0.000 0.292 171 V C -1.872 174.297 176.094 0.125 0.000 1.016 171 V CA -0.889 61.460 62.300 0.082 0.000 1.097 171 V CB -0.466 31.400 31.823 0.072 0.000 0.947 171 V HN 0.105 nan 8.190 nan 0.000 0.479 172 P HA 0.196 nan 4.420 nan 0.000 0.268 172 P C -0.894 176.560 177.300 0.257 0.000 1.208 172 P CA 0.072 63.278 63.100 0.178 0.000 0.777 172 P CB 0.359 32.158 31.700 0.165 0.000 0.875 173 F N 2.823 122.846 119.950 0.122 0.000 2.578 173 F HA 0.684 5.210 4.527 -0.001 0.000 0.311 173 F C -1.834 174.074 175.800 0.179 0.000 1.094 173 F CA -0.965 57.106 58.000 0.119 0.000 0.923 173 F CB 1.348 40.378 39.000 0.049 0.000 1.230 173 F HN 0.184 nan 8.300 nan 0.000 0.450 174 F N 4.527 123.625 119.950 -1.421 0.000 2.588 174 F HA 0.632 5.159 4.527 -0.000 0.000 0.314 174 F C -1.387 173.707 175.800 -1.175 0.000 1.134 174 F CA -0.307 57.074 58.000 -1.032 0.000 0.961 174 F CB 1.740 40.289 39.000 -0.752 0.000 1.239 174 F HN 0.550 nan 8.300 nan 0.000 0.448 175 S N 5.694 120.602 115.700 -1.320 0.000 2.566 175 S HA 0.580 5.050 4.470 0.001 0.000 0.298 175 S C 0.379 174.336 174.600 -1.073 0.000 1.083 175 S CA -0.906 56.775 58.200 -0.865 0.000 0.978 175 S CB 1.861 64.929 63.200 -0.219 0.000 1.073 175 S HN 0.771 nan 8.310 nan 0.000 0.491 176 L N 0.101 120.943 121.223 -0.635 0.000 2.095 176 L HA 0.271 4.612 4.340 0.001 0.000 0.204 176 L C 0.030 176.728 176.870 -0.287 0.000 1.080 176 L CA 0.920 55.502 54.840 -0.430 0.000 0.759 176 L CB -0.438 41.480 42.059 -0.235 0.000 0.914 176 L HN 0.505 nan 8.230 nan 0.000 0.439 177 L N -0.331 120.767 121.223 -0.208 0.000 2.408 177 L HA 0.450 4.790 4.340 0.001 0.000 0.268 177 L C -1.205 175.577 176.870 -0.148 0.000 0.986 177 L CA -0.641 54.096 54.840 -0.172 0.000 0.820 177 L CB 2.088 44.115 42.059 -0.052 0.000 1.303 177 L HN -0.056 nan 8.230 nan 0.000 0.411 178 Q N 1.943 121.580 119.800 -0.272 0.000 2.330 178 Q HA 0.615 4.955 4.340 0.001 0.000 0.269 178 Q C -1.655 174.124 176.000 -0.370 0.000 1.022 178 Q CA -0.330 55.366 55.803 -0.178 0.000 0.796 178 Q CB 2.425 31.085 28.738 -0.131 0.000 1.271 178 Q HN 0.316 nan 8.270 nan 0.000 0.450 179 Y N -0.398 119.875 120.300 -0.045 0.000 2.630 179 Y HA 0.473 5.024 4.550 0.001 0.000 0.337 179 Y C 0.579 176.459 175.900 -0.033 0.000 1.051 179 Y CA -1.373 56.706 58.100 -0.036 0.000 1.121 179 Y CB 1.342 39.781 38.460 -0.034 0.000 1.299 179 Y HN 0.493 nan 8.280 nan 0.000 0.498 180 E N 0.000 120.281 120.200 0.135 0.000 2.725 180 E HA 0.000 4.350 4.350 0.001 0.000 0.291 180 E CA 0.000 56.440 56.400 0.067 0.000 0.976 180 E CB 0.000 29.729 29.700 0.048 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440