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 1i14_1_A DATA FIRST_RESID 5 DATA SEQUENCE YEFAEKILFT EEEIRTRIKE VAKRIADDYK GKGLRPYVNP LVLISVLKGS DATA SEQUENCE FMFTADLCRA LCDFNVPVRM EFICVSSYGE GLTSSGQVRM LLDTRHSIEG DATA SEQUENCE HHVLIVEDIV ETALTLNYLY HMYFTRRPAS LKTVVLLDKR EGRRVPFSAD DATA SEQUENCE YVVANIPNAF VIGYGLDYDD TYRELRDIVV LRPEVYA 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.421 175.900 -0.798 0.000 1.272 5 Y CA 0.000 57.660 58.100 -0.734 0.000 1.940 5 Y CB 0.000 38.133 38.460 -0.545 0.000 1.050 6 E N 0.775 120.780 120.200 -0.324 0.000 2.209 6 E HA -0.214 4.136 4.350 0.000 0.000 0.196 6 E C 1.071 177.578 176.600 -0.156 0.000 0.993 6 E CA 1.929 58.234 56.400 -0.159 0.000 0.819 6 E CB -0.898 28.805 29.700 0.005 0.000 0.745 6 E HN 0.625 nan 8.360 nan 0.000 0.477 7 F N -0.878 119.085 119.950 0.021 0.000 2.811 7 F HA 0.635 5.163 4.527 0.000 0.000 0.301 7 F C 1.133 176.854 175.800 -0.132 0.000 1.151 7 F CA -0.427 57.541 58.000 -0.053 0.000 1.412 7 F CB -0.203 38.743 39.000 -0.089 0.000 1.113 7 F HN 0.220 nan 8.300 nan 0.000 0.579 8 A N 1.377 123.948 122.820 -0.415 0.000 2.317 8 A HA 0.500 4.821 4.320 0.000 0.000 0.327 8 A C 0.921 178.406 177.584 -0.166 0.000 1.178 8 A CA -0.376 51.498 52.037 -0.272 0.000 0.817 8 A CB 0.681 19.416 19.000 -0.442 0.000 1.189 8 A HN 0.523 nan 8.150 nan 0.000 0.489 9 E N 1.416 121.553 120.200 -0.105 0.000 2.452 9 E HA 0.214 4.564 4.350 0.000 0.000 0.197 9 E C 0.333 176.885 176.600 -0.081 0.000 1.022 9 E CA 0.296 56.649 56.400 -0.077 0.000 0.890 9 E CB 0.288 29.958 29.700 -0.051 0.000 0.918 9 E HN 0.485 nan 8.360 nan 0.000 0.496 10 K N 0.609 120.949 120.400 -0.100 0.000 2.598 10 K HA 0.229 4.549 4.320 0.000 0.000 0.271 10 K C -1.645 174.881 176.600 -0.124 0.000 0.947 10 K CA -0.789 55.439 56.287 -0.099 0.000 0.854 10 K CB 1.440 33.884 32.500 -0.093 0.000 1.401 10 K HN -0.037 nan 8.250 nan 0.000 0.415 11 I N 5.590 126.092 120.570 -0.114 0.000 2.342 11 I HA 0.140 4.310 4.170 0.000 0.000 0.291 11 I C 1.262 177.256 176.117 -0.205 0.000 1.010 11 I CA -0.287 60.940 61.300 -0.122 0.000 1.308 11 I CB 0.921 38.887 38.000 -0.057 0.000 1.400 11 I HN 0.747 nan 8.210 nan 0.000 0.488 12 L N 5.555 126.615 121.223 -0.271 0.000 2.185 12 L HA 0.209 4.549 4.340 0.000 0.000 0.198 12 L C -0.131 176.185 176.870 -0.923 0.000 1.079 12 L CA 1.143 55.634 54.840 -0.582 0.000 0.780 12 L CB 0.193 41.952 42.059 -0.499 0.000 0.955 12 L HN 0.347 nan 8.230 nan 0.000 0.462 13 F N -0.876 119.037 119.950 -0.062 0.000 2.569 13 F HA 0.276 4.803 4.527 0.000 0.000 0.312 13 F C 0.414 176.183 175.800 -0.051 0.000 1.109 13 F CA -1.055 56.905 58.000 -0.068 0.000 0.919 13 F CB 1.663 40.597 39.000 -0.111 0.000 1.211 13 F HN -0.157 nan 8.300 nan 0.000 0.446 14 T N -2.406 112.230 114.554 0.138 0.000 2.874 14 T HA 0.213 4.564 4.350 0.000 0.000 0.281 14 T C 1.016 175.756 174.700 0.065 0.000 0.994 14 T CA -0.469 61.688 62.100 0.096 0.000 1.015 14 T CB 1.591 70.502 68.868 0.072 0.000 1.028 14 T HN 0.858 nan 8.240 nan 0.000 0.523 15 E N 0.303 120.541 120.200 0.064 0.000 2.130 15 E HA -0.255 4.095 4.350 0.000 0.000 0.196 15 E C 1.621 178.226 176.600 0.008 0.000 0.998 15 E CA 1.624 58.045 56.400 0.035 0.000 0.806 15 E CB -0.094 29.657 29.700 0.084 0.000 0.738 15 E HN 0.763 nan 8.360 nan 0.000 0.459 16 E N 0.725 120.941 120.200 0.028 0.000 2.072 16 E HA -0.166 4.184 4.350 0.000 0.000 0.191 16 E C 1.919 178.525 176.600 0.010 0.000 0.985 16 E CA 1.498 57.910 56.400 0.021 0.000 0.801 16 E CB -0.063 29.654 29.700 0.028 0.000 0.750 16 E HN 0.394 nan 8.360 nan 0.000 0.452 17 E N 0.088 120.304 120.200 0.026 0.000 2.110 17 E HA -0.143 4.207 4.350 0.000 0.000 0.193 17 E C 2.113 178.677 176.600 -0.059 0.000 0.988 17 E CA 0.860 57.279 56.400 0.032 0.000 0.804 17 E CB -0.153 29.631 29.700 0.140 0.000 0.745 17 E HN 0.278 nan 8.360 nan 0.000 0.458 18 I N 0.796 121.292 120.570 -0.123 0.000 2.179 18 I HA -0.269 3.902 4.170 0.000 0.000 0.242 18 I C 2.757 178.768 176.117 -0.177 0.000 1.088 18 I CA 1.013 62.143 61.300 -0.284 0.000 1.357 18 I CB -0.273 37.427 38.000 -0.500 0.000 1.051 18 I HN 0.018 nan 8.210 nan 0.000 0.409 19 R N 0.580 121.024 120.500 -0.094 0.000 2.096 19 R HA -0.195 4.145 4.340 0.000 0.000 0.240 19 R C 2.295 178.593 176.300 -0.003 0.000 1.139 19 R CA 2.341 58.430 56.100 -0.019 0.000 0.952 19 R CB -0.365 29.939 30.300 0.007 0.000 0.854 19 R HN 0.279 nan 8.270 nan 0.000 0.436 20 T N 0.437 114.984 114.554 -0.011 0.000 2.708 20 T HA -0.101 4.249 4.350 0.000 0.000 0.266 20 T C 1.799 176.499 174.700 -0.000 0.000 1.037 20 T CA 1.566 63.669 62.100 0.005 0.000 1.146 20 T CB -0.148 68.724 68.868 0.006 0.000 0.865 20 T HN 0.382 nan 8.240 nan 0.000 0.435 21 R N 0.484 120.957 120.500 -0.045 0.000 2.081 21 R HA 0.023 4.363 4.340 0.000 0.000 0.235 21 R C 2.468 178.762 176.300 -0.010 0.000 1.131 21 R CA 1.280 57.344 56.100 -0.060 0.000 0.960 21 R CB -0.563 29.639 30.300 -0.163 0.000 0.856 21 R HN 0.394 nan 8.270 nan 0.000 0.436 22 I N 0.947 121.524 120.570 0.011 0.000 2.208 22 I HA -0.292 3.878 4.170 0.000 0.000 0.245 22 I C 2.564 178.747 176.117 0.110 0.000 1.097 22 I CA 1.193 62.559 61.300 0.109 0.000 1.363 22 I CB -0.314 37.790 38.000 0.173 0.000 1.051 22 I HN 0.104 nan 8.210 nan 0.000 0.413 23 K N 1.040 121.501 120.400 0.102 0.000 2.097 23 K HA -0.190 4.130 4.320 0.000 0.000 0.206 23 K C 1.915 178.617 176.600 0.170 0.000 1.049 23 K CA 1.596 57.985 56.287 0.170 0.000 0.933 23 K CB -0.115 32.464 32.500 0.132 0.000 0.717 23 K HN 0.463 nan 8.250 nan 0.000 0.442 24 E N -0.044 120.204 120.200 0.079 0.000 2.047 24 E HA -0.125 4.225 4.350 0.000 0.000 0.191 24 E C 2.037 178.632 176.600 -0.007 0.000 0.987 24 E CA 1.089 57.504 56.400 0.025 0.000 0.799 24 E CB -0.013 29.696 29.700 0.015 0.000 0.752 24 E HN -0.014 nan 8.360 nan 0.000 0.449 25 V N 1.591 121.518 119.914 0.021 0.000 2.343 25 V HA -0.282 3.838 4.120 0.000 0.000 0.247 25 V C 2.355 178.407 176.094 -0.070 0.000 1.051 25 V CA 1.881 64.187 62.300 0.010 0.000 1.036 25 V CB -0.776 31.089 31.823 0.069 0.000 0.654 25 V HN 0.323 nan 8.190 nan 0.000 0.451 26 A N 0.243 123.058 122.820 -0.008 0.000 1.933 26 A HA -0.197 4.123 4.320 0.000 0.000 0.218 26 A C 2.471 179.942 177.584 -0.188 0.000 1.175 26 A CA 2.521 54.559 52.037 0.002 0.000 0.628 26 A CB -0.676 18.451 19.000 0.210 0.000 0.814 26 A HN 0.543 nan 8.150 nan 0.000 0.444 27 K N -0.796 119.348 120.400 -0.425 0.000 2.057 27 K HA -0.082 4.238 4.320 0.000 0.000 0.206 27 K C 2.458 178.781 176.600 -0.461 0.000 1.050 27 K CA 2.299 57.990 56.287 -0.994 0.000 0.935 27 K CB -1.464 30.569 32.500 -0.779 0.000 0.715 27 K HN 0.735 nan 8.250 nan 0.000 0.439 28 R N 0.880 121.238 120.500 -0.236 0.000 2.070 28 R HA 0.103 4.443 4.340 0.000 0.000 0.233 28 R C 2.546 178.802 176.300 -0.073 0.000 1.137 28 R CA 1.687 57.730 56.100 -0.093 0.000 0.945 28 R CB -1.183 29.127 30.300 0.017 0.000 0.845 28 R HN 0.593 nan 8.270 nan 0.000 0.430 29 I N 0.880 121.325 120.570 -0.207 0.000 2.163 29 I HA -0.269 3.901 4.170 0.000 0.000 0.243 29 I C 3.118 179.250 176.117 0.027 0.000 1.085 29 I CA 1.496 62.666 61.300 -0.217 0.000 1.347 29 I CB -0.418 37.328 38.000 -0.423 0.000 1.044 29 I HN 0.503 nan 8.210 nan 0.000 0.408 30 A N 0.599 123.368 122.820 -0.085 0.000 1.883 30 A HA -0.269 4.051 4.320 0.000 0.000 0.217 30 A C 2.000 179.580 177.584 -0.007 0.000 1.186 30 A CA 2.284 54.295 52.037 -0.044 0.000 0.624 30 A CB -0.706 18.216 19.000 -0.131 0.000 0.822 30 A HN 0.376 nan 8.150 nan 0.000 0.444 31 D N 0.118 120.477 120.400 -0.069 0.000 2.097 31 D HA -0.130 4.511 4.640 0.000 0.000 0.195 31 D C 1.360 177.660 176.300 0.001 0.000 0.989 31 D CA 1.529 55.504 54.000 -0.041 0.000 0.827 31 D CB -0.568 40.191 40.800 -0.069 0.000 0.966 31 D HN 0.382 nan 8.370 nan 0.000 0.456 32 D N -0.519 119.900 120.400 0.032 0.000 2.182 32 D HA -0.155 4.486 4.640 0.000 0.000 0.201 32 D C 1.274 177.485 176.300 -0.148 0.000 0.986 32 D CA 0.868 54.855 54.000 -0.022 0.000 0.847 32 D CB -0.235 40.598 40.800 0.056 0.000 0.942 32 D HN 0.386 nan 8.370 nan 0.000 0.467 33 Y N -0.515 119.759 120.300 -0.044 0.000 2.458 33 Y HA 0.193 4.743 4.550 0.000 0.000 0.256 33 Y C 2.230 178.080 175.900 -0.083 0.000 1.159 33 Y CA 0.200 58.248 58.100 -0.087 0.000 1.261 33 Y CB -0.345 38.052 38.460 -0.106 0.000 1.119 33 Y HN -0.112 nan 8.280 nan 0.000 0.524 34 K N 0.812 121.246 120.400 0.056 0.000 2.286 34 K HA -0.066 4.254 4.320 0.000 0.000 0.203 34 K C 1.846 178.451 176.600 0.008 0.000 1.045 34 K CA 1.548 57.851 56.287 0.026 0.000 0.935 34 K CB -1.170 31.335 32.500 0.008 0.000 0.737 34 K HN 0.475 nan 8.250 nan 0.000 0.460 35 G N -0.484 108.308 108.800 -0.013 0.000 3.774 35 G HA2 0.189 4.149 3.960 0.000 0.000 0.287 35 G HA3 0.189 4.149 3.960 0.000 0.000 0.287 35 G C 0.880 175.764 174.900 -0.027 0.000 1.030 35 G CA -0.200 44.889 45.100 -0.017 0.000 0.824 35 G HN 0.274 nan 8.290 nan 0.000 0.518 36 K N 0.545 120.919 120.400 -0.043 0.000 2.374 36 K HA 0.191 4.511 4.320 0.000 0.000 0.196 36 K C 1.473 178.071 176.600 -0.004 0.000 1.023 36 K CA 0.265 56.498 56.287 -0.091 0.000 1.103 36 K CB 0.774 33.075 32.500 -0.332 0.000 0.848 36 K HN 0.361 nan 8.250 nan 0.000 0.528 37 G N 2.383 111.194 108.800 0.019 0.000 2.273 37 G HA2 -0.262 3.698 3.960 0.000 0.000 0.280 37 G HA3 -0.262 3.698 3.960 0.000 0.000 0.280 37 G C 0.025 174.960 174.900 0.059 0.000 1.047 37 G CA -0.035 45.090 45.100 0.043 0.000 0.869 37 G HN 0.249 nan 8.290 nan 0.000 0.502 38 L N -0.360 120.890 121.223 0.046 0.000 2.513 38 L HA 0.515 4.855 4.340 0.000 0.000 0.272 38 L C 1.040 177.931 176.870 0.036 0.000 1.187 38 L CA 0.819 55.688 54.840 0.048 0.000 0.895 38 L CB 0.088 42.151 42.059 0.005 0.000 1.147 38 L HN 0.630 nan 8.230 nan 0.000 0.483 39 R N 5.270 125.797 120.500 0.045 0.000 2.651 39 R HA 0.661 5.001 4.340 0.000 0.000 0.278 39 R C -2.947 173.368 176.300 0.024 0.000 1.010 39 R CA -1.622 54.503 56.100 0.042 0.000 0.896 39 R CB 0.894 31.236 30.300 0.070 0.000 1.211 39 R HN 0.439 nan 8.270 nan 0.000 0.456 40 P HA 0.221 nan 4.420 nan 0.000 0.270 40 P C -0.369 176.933 177.300 0.004 0.000 1.223 40 P CA 0.751 63.764 63.100 -0.145 0.000 0.785 40 P CB 0.461 31.984 31.700 -0.294 0.000 0.923 41 Y N -1.658 118.616 120.300 -0.044 0.000 2.740 41 Y HA -0.381 4.169 4.550 0.000 0.000 0.482 41 Y C 1.933 177.820 175.900 -0.021 0.000 1.156 41 Y CA 1.909 59.982 58.100 -0.046 0.000 2.839 41 Y CB -2.318 36.129 38.460 -0.023 0.000 0.979 41 Y HN 0.224 nan 8.280 nan 0.000 0.561 42 V N -2.693 117.340 119.914 0.198 0.000 2.685 42 V HA 0.230 4.350 4.120 0.000 0.000 0.244 42 V C 0.851 177.061 176.094 0.193 0.000 1.054 42 V CA 2.033 64.427 62.300 0.158 0.000 1.076 42 V CB 0.270 32.160 31.823 0.111 0.000 0.725 42 V HN 0.526 nan 8.190 nan 0.000 0.467 43 N N 1.307 120.100 118.700 0.155 0.000 2.664 43 N HA 0.374 5.114 4.740 0.000 0.000 0.287 43 N C -2.942 172.648 175.510 0.133 0.000 1.869 43 N CA -1.647 51.523 53.050 0.200 0.000 0.832 43 N CB 1.226 39.810 38.487 0.161 0.000 1.293 43 N HN 0.404 nan 8.380 nan 0.000 0.498 44 P HA 0.179 nan 4.420 nan 0.000 0.279 44 P C -0.472 176.788 177.300 -0.068 0.000 1.252 44 P CA -0.738 62.324 63.100 -0.063 0.000 0.811 44 P CB 1.517 33.121 31.700 -0.160 0.000 1.035 45 L N 3.023 124.172 121.223 -0.123 0.000 2.369 45 L HA 0.131 4.472 4.340 0.000 0.000 0.279 45 L C -0.521 176.235 176.870 -0.190 0.000 1.108 45 L CA -0.153 54.581 54.840 -0.176 0.000 0.852 45 L CB -0.082 41.779 42.059 -0.330 0.000 1.169 45 L HN 0.043 nan 8.230 nan 0.000 0.452 46 V N 7.195 127.009 119.914 -0.166 0.000 2.408 46 V HA 0.221 4.341 4.120 0.000 0.000 0.267 46 V C 0.406 176.378 176.094 -0.203 0.000 1.047 46 V CA -0.442 61.737 62.300 -0.201 0.000 0.937 46 V CB 0.707 32.407 31.823 -0.205 0.000 0.999 46 V HN 0.551 nan 8.190 nan 0.000 0.472 47 L N 6.531 127.613 121.223 -0.236 0.000 2.265 47 L HA 0.535 4.875 4.340 0.000 0.000 0.289 47 L C -0.257 176.434 176.870 -0.299 0.000 1.033 47 L CA -0.290 54.401 54.840 -0.249 0.000 0.814 47 L CB 1.338 43.235 42.059 -0.270 0.000 1.203 47 L HN 0.513 nan 8.230 nan 0.000 0.423 48 I N 2.710 123.122 120.570 -0.263 0.000 2.310 48 I HA 0.086 4.256 4.170 0.000 0.000 0.287 48 I C 0.586 176.584 176.117 -0.199 0.000 1.073 48 I CA 0.053 61.185 61.300 -0.281 0.000 1.216 48 I CB 1.374 39.153 38.000 -0.368 0.000 1.415 48 I HN 0.536 nan 8.210 nan 0.000 0.480 49 S N 5.883 121.422 115.700 -0.268 0.000 2.448 49 S HA 0.284 4.754 4.470 0.000 0.000 0.279 49 S C -0.128 174.499 174.600 0.045 0.000 1.195 49 S CA -0.549 57.576 58.200 -0.125 0.000 1.051 49 S CB 0.413 63.475 63.200 -0.230 0.000 0.948 49 S HN 0.332 nan 8.310 nan 0.000 0.493 50 V N 8.058 128.031 119.914 0.098 0.000 2.389 50 V HA 0.250 4.370 4.120 0.000 0.000 0.264 50 V C 0.489 176.684 176.094 0.169 0.000 1.049 50 V CA -0.487 61.895 62.300 0.135 0.000 0.932 50 V CB 0.270 32.170 31.823 0.129 0.000 1.011 50 V HN 0.782 nan 8.190 nan 0.000 0.475 51 L N 4.935 126.265 121.223 0.178 0.000 2.473 51 L HA 0.253 4.593 4.340 0.000 0.000 0.268 51 L C 1.448 178.391 176.870 0.122 0.000 1.215 51 L CA 0.050 54.989 54.840 0.165 0.000 0.823 51 L CB 0.386 42.520 42.059 0.124 0.000 1.099 51 L HN 0.614 nan 8.230 nan 0.000 0.483 52 K N 1.437 121.905 120.400 0.114 0.000 2.276 52 K HA 0.054 4.374 4.320 0.000 0.000 0.198 52 K C 1.927 178.701 176.600 0.290 0.000 1.052 52 K CA 0.737 57.103 56.287 0.132 0.000 0.984 52 K CB 0.072 32.593 32.500 0.035 0.000 0.836 52 K HN 0.914 nan 8.250 nan 0.000 0.490 53 G N 2.130 111.070 108.800 0.233 0.000 2.503 53 G HA2 -0.311 3.649 3.960 0.000 0.000 0.221 53 G HA3 -0.311 3.649 3.960 0.000 0.000 0.221 53 G C 1.517 176.536 174.900 0.197 0.000 1.131 53 G CA 1.553 46.793 45.100 0.233 0.000 0.756 53 G HN 0.409 nan 8.290 nan 0.000 0.572 54 S N 0.900 116.728 115.700 0.213 0.000 2.607 54 S HA 0.031 4.501 4.470 0.000 0.000 0.224 54 S C 1.945 176.633 174.600 0.146 0.000 0.969 54 S CA 0.891 59.212 58.200 0.203 0.000 0.927 54 S CB -0.622 62.717 63.200 0.231 0.000 0.772 54 S HN 0.641 nan 8.310 nan 0.000 0.533 55 F N 1.141 121.144 119.950 0.089 0.000 2.161 55 F HA -0.012 4.516 4.527 0.000 0.000 0.300 55 F C 2.163 177.969 175.800 0.009 0.000 1.089 55 F CA 1.334 59.378 58.000 0.074 0.000 1.282 55 F CB -0.468 38.540 39.000 0.014 0.000 1.010 55 F HN 0.263 nan 8.300 nan 0.000 0.485 56 M N -0.681 118.196 119.600 -1.205 0.000 2.160 56 M HA -0.047 4.433 4.480 0.000 0.000 0.264 56 M C 2.202 178.195 176.300 -0.513 0.000 1.073 56 M CA 1.465 56.137 55.300 -1.047 0.000 1.142 56 M CB -0.420 31.347 32.600 -1.388 0.000 1.358 56 M HN 0.316 nan 8.290 nan 0.000 0.422 57 F N 1.034 120.676 119.950 -0.514 0.000 2.126 57 F HA -0.198 4.329 4.527 0.000 0.000 0.299 57 F C 2.032 177.820 175.800 -0.021 0.000 1.096 57 F CA 2.091 60.050 58.000 -0.069 0.000 1.255 57 F CB -1.131 37.908 39.000 0.066 0.000 0.997 57 F HN 0.119 nan 8.300 nan 0.000 0.479 58 T N 0.916 115.341 114.554 -0.215 0.000 2.746 58 T HA -0.145 4.205 4.350 0.000 0.000 0.267 58 T C 2.281 176.895 174.700 -0.144 0.000 1.039 58 T CA 1.583 63.525 62.100 -0.264 0.000 1.142 58 T CB -0.931 67.901 68.868 -0.060 0.000 0.866 58 T HN 0.360 nan 8.240 nan 0.000 0.444 59 A N 2.013 124.798 122.820 -0.059 0.000 1.908 59 A HA -0.171 4.150 4.320 0.000 0.000 0.218 59 A C 2.105 179.673 177.584 -0.025 0.000 1.181 59 A CA 1.862 53.889 52.037 -0.017 0.000 0.627 59 A CB -0.590 18.405 19.000 -0.008 0.000 0.818 59 A HN 0.364 nan 8.150 nan 0.000 0.445 60 D N -0.752 119.645 120.400 -0.004 0.000 2.162 60 D HA -0.050 4.590 4.640 0.000 0.000 0.203 60 D C 1.844 178.144 176.300 0.001 0.000 0.967 60 D CA 0.916 54.947 54.000 0.051 0.000 0.840 60 D CB -0.394 40.520 40.800 0.190 0.000 0.972 60 D HN 0.333 nan 8.370 nan 0.000 0.482 61 L N 1.365 122.531 121.223 -0.095 0.000 2.017 61 L HA -0.152 4.188 4.340 0.000 0.000 0.208 61 L C 2.514 179.299 176.870 -0.141 0.000 1.073 61 L CA 1.673 56.408 54.840 -0.175 0.000 0.745 61 L CB -0.714 41.037 42.059 -0.513 0.000 0.894 61 L HN 0.278 nan 8.230 nan 0.000 0.432 62 C N -0.967 118.242 119.300 -0.152 0.000 2.422 62 C HA -0.082 4.378 4.460 0.000 0.000 0.279 62 C C 2.636 177.576 174.990 -0.084 0.000 1.305 62 C CA 0.643 59.588 59.018 -0.122 0.000 1.757 62 C CB -1.478 26.194 27.740 -0.114 0.000 1.962 62 C HN 0.522 nan 8.230 nan 0.000 0.499 63 R N 1.251 121.712 120.500 -0.065 0.000 2.090 63 R HA 0.064 4.404 4.340 0.000 0.000 0.228 63 R C 2.620 178.875 176.300 -0.076 0.000 1.110 63 R CA 1.426 57.491 56.100 -0.059 0.000 0.973 63 R CB -0.400 29.877 30.300 -0.038 0.000 0.869 63 R HN 0.659 nan 8.270 nan 0.000 0.440 64 A N 0.981 123.770 122.820 -0.053 0.000 1.929 64 A HA -0.067 4.253 4.320 0.000 0.000 0.216 64 A C 2.092 179.669 177.584 -0.011 0.000 1.176 64 A CA 0.908 52.919 52.037 -0.044 0.000 0.628 64 A CB -0.348 18.679 19.000 0.046 0.000 0.816 64 A HN 0.158 nan 8.150 nan 0.000 0.444 65 L N -1.061 120.168 121.223 0.010 0.000 2.093 65 L HA -0.204 4.137 4.340 0.000 0.000 0.208 65 L C 2.756 179.623 176.870 -0.005 0.000 1.085 65 L CA 1.126 55.994 54.840 0.047 0.000 0.755 65 L CB -0.594 41.435 42.059 -0.049 0.000 0.904 65 L HN 0.634 nan 8.230 nan 0.000 0.435 66 C N 0.466 119.726 119.300 -0.068 0.000 2.429 66 C HA -0.192 4.268 4.460 0.000 0.000 0.277 66 C C 2.430 177.343 174.990 -0.129 0.000 1.262 66 C CA 1.124 60.092 59.018 -0.085 0.000 1.733 66 C CB -0.750 26.939 27.740 -0.085 0.000 2.010 66 C HN 0.534 nan 8.230 nan 0.000 0.483 67 D N -0.108 120.151 120.400 -0.235 0.000 2.190 67 D HA -0.116 4.524 4.640 0.000 0.000 0.200 67 D C 1.329 177.329 176.300 -0.501 0.000 0.992 67 D CA 1.439 55.185 54.000 -0.423 0.000 0.854 67 D CB -0.430 39.972 40.800 -0.662 0.000 0.936 67 D HN 0.599 nan 8.370 nan 0.000 0.462 68 F N 0.213 120.141 119.950 -0.037 0.000 2.639 68 F HA 0.195 4.722 4.527 0.000 0.000 0.300 68 F C 0.556 176.336 175.800 -0.035 0.000 1.109 68 F CA -0.428 57.553 58.000 -0.032 0.000 1.335 68 F CB -0.090 38.889 39.000 -0.034 0.000 1.014 68 F HN -0.213 nan 8.300 nan 0.000 0.537 69 N N 0.221 118.949 118.700 0.045 0.000 2.725 69 N HA -0.165 4.575 4.740 0.000 0.000 0.249 69 N C -0.672 174.846 175.510 0.014 0.000 1.103 69 N CA 0.369 53.430 53.050 0.017 0.000 0.707 69 N CB -1.483 37.019 38.487 0.024 0.000 1.043 69 N HN 0.056 nan 8.380 nan 0.000 0.553 70 V N 2.313 122.234 119.914 0.012 0.000 2.408 70 V HA 0.239 4.359 4.120 0.000 0.000 0.267 70 V C -1.460 174.592 176.094 -0.070 0.000 1.047 70 V CA -1.008 61.274 62.300 -0.031 0.000 0.937 70 V CB 1.283 33.074 31.823 -0.055 0.000 0.999 70 V HN 0.025 nan 8.190 nan 0.000 0.472 71 P HA 0.280 nan 4.420 nan 0.000 0.282 71 P C -0.576 176.645 177.300 -0.133 0.000 1.262 71 P CA 0.098 63.136 63.100 -0.103 0.000 0.773 71 P CB 1.525 33.171 31.700 -0.091 0.000 0.879 72 V N 1.667 121.492 119.914 -0.148 0.000 3.019 72 V HA 0.735 4.855 4.120 0.000 0.000 0.317 72 V C -0.250 175.736 176.094 -0.179 0.000 1.094 72 V CA -1.300 60.898 62.300 -0.170 0.000 1.000 72 V CB 2.326 34.046 31.823 -0.172 0.000 1.060 72 V HN 0.575 nan 8.190 nan 0.000 0.443 73 R N 3.137 123.520 120.500 -0.195 0.000 2.476 73 R HA 0.619 4.959 4.340 0.000 0.000 0.305 73 R C -1.082 175.104 176.300 -0.190 0.000 0.965 73 R CA -0.733 55.254 56.100 -0.188 0.000 0.867 73 R CB 1.679 31.837 30.300 -0.236 0.000 1.176 73 R HN 0.838 nan 8.270 nan 0.000 0.447 74 M N 3.307 122.810 119.600 -0.162 0.000 2.188 74 M HA 0.366 4.846 4.480 0.000 0.000 0.357 74 M C -0.497 175.623 176.300 -0.300 0.000 1.204 74 M CA -0.135 54.999 55.300 -0.277 0.000 1.095 74 M CB 1.245 33.725 32.600 -0.200 0.000 1.604 74 M HN 0.532 nan 8.290 nan 0.000 0.464 75 E N 2.694 122.595 120.200 -0.499 0.000 2.317 75 E HA 0.652 5.003 4.350 0.000 0.000 0.270 75 E C -1.596 174.620 176.600 -0.640 0.000 0.885 75 E CA -0.401 55.789 56.400 -0.351 0.000 0.760 75 E CB 2.666 32.243 29.700 -0.205 0.000 1.227 75 E HN 0.461 nan 8.360 nan 0.000 0.434 76 F N 1.822 121.766 119.950 -0.010 0.000 2.529 76 F HA 0.508 5.035 4.527 0.000 0.000 0.320 76 F C 0.324 176.137 175.800 0.022 0.000 1.118 76 F CA -1.003 57.001 58.000 0.006 0.000 0.915 76 F CB 1.425 40.429 39.000 0.006 0.000 1.161 76 F HN 0.290 nan 8.300 nan 0.000 0.445 77 I N 0.344 121.023 120.570 0.182 0.000 2.689 77 I HA 0.769 4.939 4.170 0.000 0.000 0.299 77 I C -1.369 174.830 176.117 0.138 0.000 1.059 77 I CA -0.702 60.689 61.300 0.152 0.000 1.055 77 I CB 1.995 40.097 38.000 0.169 0.000 1.243 77 I HN 0.643 nan 8.210 nan 0.000 0.425 78 C N 6.961 126.323 119.300 0.102 0.000 2.340 78 C HA 0.845 5.305 4.460 0.000 0.000 0.323 78 C C 0.017 175.035 174.990 0.047 0.000 1.260 78 C CA -0.186 58.872 59.018 0.067 0.000 1.464 78 C CB 0.410 28.172 27.740 0.037 0.000 2.156 78 C HN 0.787 nan 8.230 nan 0.000 0.476 79 V N 4.413 124.350 119.914 0.037 0.000 3.019 79 V HA 1.019 5.139 4.120 0.000 0.000 0.317 79 V C -0.308 175.761 176.094 -0.042 0.000 1.094 79 V CA -0.234 62.069 62.300 0.005 0.000 1.000 79 V CB 1.812 33.659 31.823 0.040 0.000 1.060 79 V HN 1.086 nan 8.190 nan 0.000 0.443 80 S N 0.513 116.146 115.700 -0.112 0.000 2.556 80 S HA 0.642 5.113 4.470 0.000 0.000 0.271 80 S C -0.437 174.033 174.600 -0.217 0.000 1.135 80 S CA -0.290 57.826 58.200 -0.141 0.000 0.858 80 S CB 1.314 64.424 63.200 -0.149 0.000 1.114 80 S HN 1.550 nan 8.310 nan 0.000 0.468 81 S N 0.185 115.797 115.700 -0.147 0.000 2.565 81 S HA 0.337 4.808 4.470 0.000 0.000 0.276 81 S C 0.322 174.819 174.600 -0.173 0.000 1.326 81 S CA -0.381 57.745 58.200 -0.124 0.000 1.045 81 S CB -0.035 63.142 63.200 -0.040 0.000 0.918 81 S HN 0.657 nan 8.310 nan 0.000 0.505 82 Y N 3.522 123.795 120.300 -0.045 0.000 2.314 82 Y HA 0.249 4.799 4.550 0.000 0.000 0.293 82 Y C 1.618 177.501 175.900 -0.028 0.000 1.129 82 Y CA 1.114 59.190 58.100 -0.040 0.000 1.201 82 Y CB 0.114 38.542 38.460 -0.052 0.000 0.999 82 Y HN 0.939 nan 8.280 nan 0.000 0.541 83 G N -0.726 108.142 108.800 0.112 0.000 2.324 83 G HA2 0.188 4.148 3.960 0.000 0.000 0.293 83 G HA3 0.188 4.148 3.960 0.000 0.000 0.293 83 G C -1.888 173.041 174.900 0.047 0.000 1.297 83 G CA -1.179 43.959 45.100 0.062 0.000 0.853 83 G HN -0.164 nan 8.290 nan 0.000 0.535 84 E N 0.196 120.414 120.200 0.030 0.000 2.223 84 E HA 0.497 4.847 4.350 0.000 0.000 0.282 84 E C 0.936 177.549 176.600 0.021 0.000 1.046 84 E CA 0.768 57.181 56.400 0.022 0.000 0.857 84 E CB 0.979 30.688 29.700 0.015 0.000 1.055 84 E HN 2.042 nan 8.360 nan 0.000 0.409 85 G N 3.004 111.817 108.800 0.021 0.000 2.198 85 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 85 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 85 G C 0.496 175.402 174.900 0.010 0.000 1.025 85 G CA 0.354 45.463 45.100 0.015 0.000 0.769 85 G HN 0.534 nan 8.290 nan 0.000 0.507 86 L N -0.802 120.431 121.223 0.016 0.000 2.529 86 L HA 0.289 4.629 4.340 0.000 0.000 0.223 86 L C 1.337 178.191 176.870 -0.026 0.000 1.113 86 L CA 1.195 56.033 54.840 -0.003 0.000 0.861 86 L CB 0.554 42.620 42.059 0.011 0.000 1.012 86 L HN 0.369 nan 8.230 nan 0.000 0.461 87 T N -2.248 112.301 114.554 -0.008 0.000 2.916 87 T HA 0.372 4.723 4.350 0.000 0.000 0.305 87 T C 0.466 175.166 174.700 -0.001 0.000 1.119 87 T CA -0.365 61.722 62.100 -0.020 0.000 1.008 87 T CB 1.933 70.783 68.868 -0.031 0.000 1.129 87 T HN -0.050 nan 8.240 nan 0.000 0.480 88 S N 1.622 117.324 115.700 0.003 0.000 2.517 88 S HA 0.057 4.528 4.470 0.000 0.000 0.228 88 S C 2.094 176.713 174.600 0.032 0.000 1.060 88 S CA 0.609 58.821 58.200 0.019 0.000 0.937 88 S CB -0.640 62.571 63.200 0.019 0.000 0.840 88 S HN 0.772 nan 8.310 nan 0.000 0.546 89 S N 1.178 116.899 115.700 0.035 0.000 2.504 89 S HA -0.059 4.411 4.470 0.000 0.000 0.257 89 S C 1.543 176.198 174.600 0.091 0.000 0.986 89 S CA 1.372 59.616 58.200 0.073 0.000 0.965 89 S CB -1.107 62.138 63.200 0.074 0.000 0.744 89 S HN 1.091 nan 8.310 nan 0.000 0.523 90 G N -0.035 108.783 108.800 0.029 0.000 2.148 90 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 90 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 90 G C -0.181 174.610 174.900 -0.180 0.000 0.981 90 G CA 0.357 45.465 45.100 0.013 0.000 0.670 90 G HN 0.651 nan 8.290 nan 0.000 0.528 91 Q N -0.257 119.340 119.800 -0.337 0.000 2.315 91 Q HA 0.426 4.766 4.340 0.000 0.000 0.289 91 Q C 0.613 176.400 176.000 -0.355 0.000 1.044 91 Q CA 0.785 56.125 55.803 -0.771 0.000 0.920 91 Q CB 1.373 29.890 28.738 -0.368 0.000 1.214 91 Q HN 1.006 nan 8.270 nan 0.000 0.392 92 V N -0.359 119.275 119.914 -0.467 0.000 3.078 92 V HA 0.603 4.723 4.120 0.000 0.000 0.311 92 V C -0.772 175.186 176.094 -0.226 0.000 1.138 92 V CA -1.364 60.806 62.300 -0.217 0.000 1.007 92 V CB 1.969 33.721 31.823 -0.118 0.000 1.045 92 V HN 0.806 nan 8.190 nan 0.000 0.432 93 R N 3.264 123.415 120.500 -0.582 0.000 2.308 93 R HA 0.502 4.842 4.340 0.000 0.000 0.305 93 R C -0.535 175.674 176.300 -0.152 0.000 1.053 93 R CA -0.649 55.174 56.100 -0.462 0.000 0.957 93 R CB 0.976 30.853 30.300 -0.705 0.000 1.022 93 R HN 0.780 nan 8.270 nan 0.000 0.461 94 M N 6.996 126.578 119.600 -0.030 0.000 2.135 94 M HA 0.107 4.587 4.480 0.000 0.000 0.345 94 M C 0.544 176.847 176.300 0.005 0.000 1.340 94 M CA 0.061 55.373 55.300 0.020 0.000 1.162 94 M CB 0.843 33.479 32.600 0.060 0.000 1.570 94 M HN 0.762 nan 8.290 nan 0.000 0.454 95 L N 2.630 123.852 121.223 -0.001 0.000 2.249 95 L HA 0.159 4.499 4.340 0.000 0.000 0.207 95 L C 0.272 177.153 176.870 0.018 0.000 1.090 95 L CA 0.479 55.317 54.840 -0.003 0.000 0.802 95 L CB 0.140 42.189 42.059 -0.017 0.000 0.947 95 L HN 0.482 nan 8.230 nan 0.000 0.453 96 L N -0.373 120.874 121.223 0.040 0.000 2.516 96 L HA 0.497 4.838 4.340 0.000 0.000 0.267 96 L C -1.264 175.657 176.870 0.084 0.000 0.957 96 L CA -0.223 54.649 54.840 0.054 0.000 0.860 96 L CB 1.739 43.832 42.059 0.056 0.000 1.265 96 L HN -0.195 nan 8.230 nan 0.000 0.403 97 D N 1.046 121.496 120.400 0.084 0.000 2.506 97 D HA 0.476 5.116 4.640 0.000 0.000 0.254 97 D C -0.569 175.790 176.300 0.097 0.000 1.089 97 D CA 0.070 54.142 54.000 0.121 0.000 1.050 97 D CB 2.121 42.989 40.800 0.113 0.000 1.221 97 D HN 0.658 nan 8.370 nan 0.000 0.589 98 T N -2.276 112.346 114.554 0.114 0.000 2.937 98 T HA 0.311 4.661 4.350 0.000 0.000 0.316 98 T C 1.199 175.903 174.700 0.007 0.000 1.079 98 T CA 0.380 62.508 62.100 0.047 0.000 1.131 98 T CB 0.823 69.716 68.868 0.042 0.000 1.000 98 T HN 0.498 nan 8.240 nan 0.000 0.549 99 R N 1.548 122.007 120.500 -0.069 0.000 2.093 99 R HA 0.138 4.478 4.340 0.000 0.000 0.224 99 R C 1.009 177.138 176.300 -0.285 0.000 1.101 99 R CA 1.439 57.408 56.100 -0.218 0.000 0.979 99 R CB -1.328 28.748 30.300 -0.372 0.000 0.877 99 R HN 0.977 nan 8.270 nan 0.000 0.441 100 H N -0.804 118.264 119.070 -0.003 0.000 2.676 100 H HA 0.508 5.064 4.556 0.000 0.000 0.352 100 H C 0.146 175.483 175.328 0.015 0.000 1.193 100 H CA -0.184 55.865 56.048 0.001 0.000 1.243 100 H CB 1.738 31.481 29.762 -0.031 0.000 1.751 100 H HN 0.380 nan 8.280 nan 0.000 0.567 101 S N 0.813 116.621 115.700 0.180 0.000 2.584 101 S HA 0.128 4.598 4.470 0.000 0.000 0.273 101 S C 1.056 175.750 174.600 0.155 0.000 1.311 101 S CA -0.631 57.649 58.200 0.135 0.000 1.034 101 S CB 0.198 63.464 63.200 0.109 0.000 0.939 101 S HN 0.755 nan 8.310 nan 0.000 0.513 102 I N -1.638 119.007 120.570 0.124 0.000 3.860 102 I HA 0.316 4.486 4.170 0.000 0.000 0.319 102 I C 0.746 176.935 176.117 0.120 0.000 1.279 102 I CA -0.397 60.978 61.300 0.124 0.000 1.220 102 I CB -0.297 37.727 38.000 0.041 0.000 1.027 102 I HN 0.724 nan 8.210 nan 0.000 0.428 103 E N 2.714 122.956 120.200 0.069 0.000 2.606 103 E HA 0.127 4.478 4.350 0.000 0.000 0.248 103 E C 1.291 177.836 176.600 -0.091 0.000 1.005 103 E CA 1.076 57.466 56.400 -0.016 0.000 0.946 103 E CB -0.009 29.681 29.700 -0.016 0.000 0.928 103 E HN 0.620 nan 8.360 nan 0.000 0.494 104 G N 3.651 112.360 108.800 -0.150 0.000 2.159 104 G HA2 -0.287 3.673 3.960 0.000 0.000 0.256 104 G HA3 -0.287 3.673 3.960 0.000 0.000 0.256 104 G C -0.173 174.494 174.900 -0.389 0.000 0.977 104 G CA 0.476 45.422 45.100 -0.258 0.000 0.652 104 G HN 0.749 nan 8.290 nan 0.000 0.531 105 H N -0.524 118.437 119.070 -0.183 0.000 2.651 105 H HA 0.647 5.203 4.556 0.000 0.000 0.353 105 H C 0.002 175.163 175.328 -0.278 0.000 1.178 105 H CA -0.840 55.082 56.048 -0.211 0.000 1.224 105 H CB 0.900 30.600 29.762 -0.103 0.000 1.702 105 H HN 0.269 nan 8.280 nan 0.000 0.550 106 H N 1.157 120.340 119.070 0.188 0.000 2.652 106 H HA 0.243 4.800 4.556 0.000 0.000 0.298 106 H C -0.646 174.726 175.328 0.075 0.000 1.076 106 H CA -0.201 55.945 56.048 0.164 0.000 1.360 106 H CB 0.472 30.371 29.762 0.229 0.000 1.421 106 H HN 0.140 nan 8.280 nan 0.000 0.464 107 V N 4.827 124.832 119.914 0.152 0.000 2.715 107 V HA 0.262 4.382 4.120 0.000 0.000 0.310 107 V C -0.334 175.807 176.094 0.080 0.000 1.054 107 V CA -0.881 61.440 62.300 0.034 0.000 0.928 107 V CB 2.493 34.290 31.823 -0.044 0.000 1.007 107 V HN 0.414 nan 8.190 nan 0.000 0.437 108 L N 4.973 126.195 121.223 -0.002 0.000 2.446 108 L HA 0.615 4.955 4.340 0.000 0.000 0.268 108 L C -0.690 176.175 176.870 -0.008 0.000 0.975 108 L CA 0.076 54.946 54.840 0.051 0.000 0.848 108 L CB 1.349 43.407 42.059 -0.001 0.000 1.225 108 L HN 0.556 nan 8.230 nan 0.000 0.410 109 I N 5.250 125.857 120.570 0.061 0.000 2.441 109 I HA 0.318 4.488 4.170 0.000 0.000 0.287 109 I C -0.346 175.823 176.117 0.087 0.000 1.049 109 I CA -0.512 60.812 61.300 0.040 0.000 1.381 109 I CB 1.251 39.323 38.000 0.119 0.000 1.409 109 I HN 0.257 nan 8.210 nan 0.000 0.523 110 V N 6.276 126.214 119.914 0.039 0.000 2.384 110 V HA 0.432 4.552 4.120 0.000 0.000 0.287 110 V C 0.008 176.201 176.094 0.164 0.000 1.020 110 V CA -0.549 61.799 62.300 0.080 0.000 0.850 110 V CB 1.350 33.119 31.823 -0.089 0.000 0.987 110 V HN 0.625 nan 8.190 nan 0.000 0.436 111 E N 2.422 122.784 120.200 0.269 0.000 2.343 111 E HA 0.308 4.659 4.350 0.000 0.000 0.270 111 E C -0.166 176.595 176.600 0.268 0.000 0.895 111 E CA -0.438 56.099 56.400 0.229 0.000 0.767 111 E CB 2.524 32.318 29.700 0.157 0.000 1.248 111 E HN 0.809 nan 8.360 nan 0.000 0.440 112 D N 1.317 121.825 120.400 0.180 0.000 2.162 112 D HA 0.055 4.695 4.640 0.000 0.000 0.205 112 D C 0.959 177.264 176.300 0.008 0.000 0.964 112 D CA 0.561 54.618 54.000 0.094 0.000 0.847 112 D CB 1.006 41.864 40.800 0.097 0.000 0.988 112 D HN 0.312 nan 8.370 nan 0.000 0.480 113 I N -0.421 120.172 120.570 0.038 0.000 2.775 113 I HA 0.358 4.528 4.170 0.000 0.000 0.295 113 I C -2.055 174.085 176.117 0.039 0.000 1.287 113 I CA -1.090 60.221 61.300 0.018 0.000 1.029 113 I CB 2.628 40.626 38.000 -0.004 0.000 1.282 113 I HN -0.154 nan 8.210 nan 0.000 0.426 114 V N 7.054 126.994 119.914 0.042 0.000 2.588 114 V HA 0.538 4.658 4.120 0.000 0.000 0.304 114 V C -0.363 175.763 176.094 0.054 0.000 1.042 114 V CA 0.207 62.536 62.300 0.049 0.000 0.877 114 V CB 1.857 33.726 31.823 0.077 0.000 0.996 114 V HN 1.010 nan 8.190 nan 0.000 0.425 115 E N 2.502 122.733 120.200 0.051 0.000 3.387 115 E HA 0.023 4.373 4.350 0.000 0.000 0.200 115 E C 1.536 178.173 176.600 0.061 0.000 1.248 115 E CA 0.891 57.325 56.400 0.058 0.000 1.240 115 E CB 0.895 30.633 29.700 0.062 0.000 2.409 115 E HN 0.807 nan 8.360 nan 0.000 0.533 116 T N -1.069 113.518 114.554 0.055 0.000 2.951 116 T HA 0.134 4.484 4.350 0.000 0.000 0.268 116 T C 1.385 176.114 174.700 0.048 0.000 1.073 116 T CA 1.487 63.620 62.100 0.054 0.000 1.134 116 T CB -0.085 68.814 68.868 0.052 0.000 0.884 116 T HN 0.640 nan 8.240 nan 0.000 0.479 117 A N 0.276 123.107 122.820 0.017 0.000 2.979 117 A HA -0.179 4.142 4.320 0.000 0.000 0.260 117 A C 1.481 179.028 177.584 -0.062 0.000 1.282 117 A CA 1.244 53.242 52.037 -0.065 0.000 0.971 117 A CB -2.660 16.333 19.000 -0.011 0.000 1.124 117 A HN 0.590 nan 8.150 nan 0.000 0.826 118 L N -1.410 119.820 121.223 0.011 0.000 2.012 118 L HA -0.183 4.157 4.340 0.000 0.000 0.210 118 L C 2.747 179.657 176.870 0.066 0.000 1.073 118 L CA 2.334 57.203 54.840 0.048 0.000 0.748 118 L CB -0.581 41.510 42.059 0.053 0.000 0.891 118 L HN 0.598 nan 8.230 nan 0.000 0.431 119 T N -0.301 114.280 114.554 0.045 0.000 2.812 119 T HA -0.131 4.219 4.350 0.000 0.000 0.264 119 T C 1.766 176.512 174.700 0.077 0.000 1.042 119 T CA 0.897 63.051 62.100 0.090 0.000 1.140 119 T CB -0.172 68.734 68.868 0.064 0.000 0.870 119 T HN 0.084 nan 8.240 nan 0.000 0.445 120 L N 2.280 123.457 121.223 -0.078 0.000 2.093 120 L HA 0.021 4.361 4.340 0.000 0.000 0.208 120 L C 2.049 178.715 176.870 -0.340 0.000 1.085 120 L CA 1.641 56.346 54.840 -0.225 0.000 0.755 120 L CB -0.902 40.894 42.059 -0.438 0.000 0.904 120 L HN 0.165 nan 8.230 nan 0.000 0.435 121 N N -1.520 116.964 118.700 -0.360 0.000 2.166 121 N HA -0.312 4.428 4.740 0.000 0.000 0.186 121 N C 2.007 177.576 175.510 0.098 0.000 1.019 121 N CA 1.749 54.706 53.050 -0.154 0.000 0.856 121 N CB -0.474 38.056 38.487 0.072 0.000 0.993 121 N HN 0.531 nan 8.380 nan 0.000 0.426 122 Y N 0.664 121.015 120.300 0.084 0.000 2.181 122 Y HA -0.033 4.517 4.550 0.000 0.000 0.288 122 Y C 1.837 177.804 175.900 0.112 0.000 1.146 122 Y CA 1.477 59.665 58.100 0.148 0.000 1.164 122 Y CB -0.290 38.228 38.460 0.097 0.000 0.982 122 Y HN 0.103 nan 8.280 nan 0.000 0.515 123 L N -1.191 120.025 121.223 -0.012 0.000 2.056 123 L HA -0.214 4.127 4.340 0.000 0.000 0.207 123 L C 2.300 179.184 176.870 0.023 0.000 1.078 123 L CA 1.607 56.420 54.840 -0.046 0.000 0.749 123 L CB -0.872 41.294 42.059 0.179 0.000 0.901 123 L HN 0.299 nan 8.230 nan 0.000 0.433 124 Y N 0.361 120.643 120.300 -0.030 0.000 2.097 124 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 124 Y C 2.922 178.823 175.900 0.000 0.000 1.152 124 Y CA 1.879 59.996 58.100 0.028 0.000 1.136 124 Y CB -0.229 38.232 38.460 0.001 0.000 0.975 124 Y HN 0.193 nan 8.280 nan 0.000 0.498 125 H N -0.522 118.651 119.070 0.171 0.000 2.353 125 H HA -0.212 4.344 4.556 0.000 0.000 0.300 125 H C 2.393 177.689 175.328 -0.054 0.000 1.090 125 H CA 1.782 57.880 56.048 0.083 0.000 1.327 125 H CB -0.670 29.125 29.762 0.055 0.000 1.383 125 H HN 0.473 nan 8.280 nan 0.000 0.508 126 M N 0.153 119.634 119.600 -0.197 0.000 2.067 126 M HA -0.229 4.251 4.480 0.000 0.000 0.260 126 M C 1.817 177.950 176.300 -0.279 0.000 1.069 126 M CA 1.792 56.880 55.300 -0.353 0.000 1.117 126 M CB -0.285 31.911 32.600 -0.673 0.000 1.334 126 M HN 0.147 nan 8.290 nan 0.000 0.407 127 Y N -0.927 119.321 120.300 -0.086 0.000 2.293 127 Y HA -0.244 4.306 4.550 0.000 0.000 0.291 127 Y C 2.139 177.983 175.900 -0.094 0.000 1.137 127 Y CA 1.374 59.423 58.100 -0.084 0.000 1.202 127 Y CB -0.425 37.978 38.460 -0.095 0.000 0.990 127 Y HN 0.292 nan 8.280 nan 0.000 0.537 128 F N 1.212 121.092 119.950 -0.118 0.000 2.126 128 F HA -0.262 4.265 4.527 0.000 0.000 0.299 128 F C 2.558 178.338 175.800 -0.033 0.000 1.096 128 F CA 1.942 59.867 58.000 -0.125 0.000 1.255 128 F CB -0.671 38.242 39.000 -0.144 0.000 0.997 128 F HN 0.049 nan 8.300 nan 0.000 0.479 129 T N -2.205 112.359 114.554 0.017 0.000 3.113 129 T HA -0.064 4.286 4.350 0.000 0.000 0.263 129 T C 1.679 176.324 174.700 -0.092 0.000 1.143 129 T CA 0.603 62.680 62.100 -0.039 0.000 1.090 129 T CB -0.554 68.331 68.868 0.029 0.000 0.922 129 T HN 0.349 nan 8.240 nan 0.000 0.521 130 R N 0.483 120.929 120.500 -0.089 0.000 2.317 130 R HA 0.383 4.723 4.340 0.000 0.000 0.208 130 R C 1.239 177.482 176.300 -0.095 0.000 0.914 130 R CA 0.340 56.408 56.100 -0.054 0.000 1.060 130 R CB -0.154 30.160 30.300 0.023 0.000 1.015 130 R HN 0.404 nan 8.270 nan 0.000 0.498 131 R N 0.628 121.008 120.500 -0.199 0.000 3.322 131 R HA -0.110 4.230 4.340 0.000 0.000 0.266 131 R C -2.507 173.689 176.300 -0.173 0.000 1.072 131 R CA 0.977 56.943 56.100 -0.224 0.000 0.715 131 R CB -3.278 26.928 30.300 -0.157 0.000 1.199 131 R HN 0.280 nan 8.270 nan 0.000 0.421 132 P HA 0.446 nan 4.420 nan 0.000 0.274 132 P C 1.104 178.319 177.300 -0.142 0.000 1.237 132 P CA 0.296 63.331 63.100 -0.108 0.000 0.793 132 P CB 1.187 32.856 31.700 -0.051 0.000 0.977 133 A N 2.064 124.758 122.820 -0.209 0.000 1.978 133 A HA -0.044 4.276 4.320 0.000 0.000 0.220 133 A C 1.019 178.556 177.584 -0.080 0.000 1.170 133 A CA 1.893 53.773 52.037 -0.262 0.000 0.636 133 A CB -0.876 17.720 19.000 -0.672 0.000 0.810 133 A HN 0.788 nan 8.150 nan 0.000 0.448 134 S N -2.948 112.761 115.700 0.014 0.000 2.567 134 S HA 0.604 5.074 4.470 0.000 0.000 0.270 134 S C -1.379 173.338 174.600 0.195 0.000 1.152 134 S CA -0.624 57.693 58.200 0.195 0.000 0.835 134 S CB 1.245 64.679 63.200 0.391 0.000 1.115 134 S HN 1.083 nan 8.310 nan 0.000 0.459 135 L N 0.793 122.159 121.223 0.239 0.000 2.516 135 L HA 0.759 5.099 4.340 0.000 0.000 0.267 135 L C -1.314 175.770 176.870 0.356 0.000 0.957 135 L CA -0.067 54.903 54.840 0.218 0.000 0.860 135 L CB 1.547 43.650 42.059 0.073 0.000 1.265 135 L HN 0.980 nan 8.230 nan 0.000 0.403 136 K N 1.767 122.389 120.400 0.370 0.000 2.469 136 K HA 0.865 5.185 4.320 0.000 0.000 0.268 136 K C -1.180 175.659 176.600 0.397 0.000 1.027 136 K CA -0.808 55.721 56.287 0.404 0.000 0.893 136 K CB 2.471 35.213 32.500 0.403 0.000 1.460 136 K HN 0.650 nan 8.250 nan 0.000 0.449 137 T N -2.364 112.413 114.554 0.371 0.000 2.900 137 T HA 0.557 4.907 4.350 0.000 0.000 0.295 137 T C -1.231 173.691 174.700 0.371 0.000 1.044 137 T CA -0.806 61.510 62.100 0.361 0.000 0.995 137 T CB 1.598 70.722 68.868 0.427 0.000 1.072 137 T HN 0.283 nan 8.240 nan 0.000 0.473 138 V N 3.026 123.145 119.914 0.341 0.000 2.531 138 V HA 0.752 4.872 4.120 0.000 0.000 0.301 138 V C -1.251 175.068 176.094 0.375 0.000 1.034 138 V CA -0.480 62.046 62.300 0.377 0.000 0.865 138 V CB 1.425 33.438 31.823 0.316 0.000 0.995 138 V HN 0.997 nan 8.190 nan 0.000 0.424 139 V N 7.306 127.397 119.914 0.294 0.000 2.604 139 V HA 0.386 4.507 4.120 0.000 0.000 0.305 139 V C 0.713 176.787 176.094 -0.033 0.000 1.043 139 V CA -0.359 62.052 62.300 0.185 0.000 0.888 139 V CB 1.643 33.551 31.823 0.141 0.000 0.995 139 V HN 0.913 nan 8.190 nan 0.000 0.429 140 L N 4.428 125.453 121.223 -0.331 0.000 2.005 140 L HA 0.167 4.507 4.340 0.000 0.000 0.207 140 L C 0.434 177.115 176.870 -0.317 0.000 1.072 140 L CA 2.074 56.523 54.840 -0.652 0.000 0.744 140 L CB 0.087 41.600 42.059 -0.910 0.000 0.895 140 L HN 0.507 nan 8.230 nan 0.000 0.433 141 L N -0.291 120.824 121.223 -0.180 0.000 2.346 141 L HA 0.405 4.745 4.340 0.000 0.000 0.274 141 L C -1.251 175.603 176.870 -0.027 0.000 1.007 141 L CA -0.742 54.042 54.840 -0.093 0.000 0.818 141 L CB 1.694 43.718 42.059 -0.057 0.000 1.284 141 L HN -0.047 nan 8.230 nan 0.000 0.424 142 D N 2.204 122.603 120.400 -0.002 0.000 2.549 142 D HA 0.210 4.850 4.640 0.000 0.000 0.251 142 D C -0.766 175.554 176.300 0.033 0.000 1.153 142 D CA -0.494 53.523 54.000 0.028 0.000 0.861 142 D CB 1.562 42.383 40.800 0.035 0.000 1.207 142 D HN 0.301 nan 8.370 nan 0.000 0.543 143 K N 3.860 124.284 120.400 0.039 0.000 2.265 143 K HA 0.249 4.569 4.320 0.000 0.000 0.242 143 K C 1.341 177.968 176.600 0.046 0.000 1.137 143 K CA -0.328 55.983 56.287 0.040 0.000 1.082 143 K CB 0.878 33.403 32.500 0.042 0.000 1.731 143 K HN 0.281 nan 8.250 nan 0.000 0.392 144 R N 0.940 121.464 120.500 0.040 0.000 2.139 144 R HA -0.188 4.152 4.340 0.000 0.000 0.243 144 R C 0.813 177.135 176.300 0.037 0.000 1.145 144 R CA 1.472 57.595 56.100 0.038 0.000 0.976 144 R CB 0.045 30.360 30.300 0.025 0.000 0.866 144 R HN 0.482 nan 8.270 nan 0.000 0.449 145 E N -0.563 119.658 120.200 0.034 0.000 2.489 145 E HA 0.013 4.363 4.350 0.000 0.000 0.193 145 E C 1.245 177.868 176.600 0.038 0.000 1.057 145 E CA 0.209 56.628 56.400 0.032 0.000 0.866 145 E CB 0.585 30.300 29.700 0.026 0.000 0.916 145 E HN 0.409 nan 8.360 nan 0.000 0.500 146 G N 0.895 109.722 108.800 0.046 0.000 3.189 146 G HA2 -0.021 3.939 3.960 0.000 0.000 0.225 146 G HA3 -0.021 3.939 3.960 0.000 0.000 0.225 146 G C 0.515 175.448 174.900 0.055 0.000 1.159 146 G CA -0.434 44.697 45.100 0.051 0.000 0.763 146 G HN -0.059 nan 8.290 nan 0.000 0.549 147 R N 0.593 121.128 120.500 0.057 0.000 2.623 147 R HA 0.207 4.547 4.340 0.000 0.000 0.271 147 R C 0.586 176.920 176.300 0.058 0.000 1.043 147 R CA 0.051 56.190 56.100 0.065 0.000 1.083 147 R CB 0.636 30.980 30.300 0.073 0.000 0.974 147 R HN 0.165 nan 8.270 nan 0.000 0.436 148 R N 0.437 120.975 120.500 0.062 0.000 2.476 148 R HA 0.201 4.541 4.340 0.000 0.000 0.276 148 R C -0.032 176.306 176.300 0.063 0.000 0.941 148 R CA -0.043 56.090 56.100 0.056 0.000 1.088 148 R CB 0.944 31.275 30.300 0.051 0.000 1.216 148 R HN 0.338 nan 8.270 nan 0.000 0.533 149 V N 2.093 122.055 119.914 0.080 0.000 3.000 149 V HA 0.403 4.523 4.120 0.000 0.000 0.300 149 V C -2.747 173.418 176.094 0.117 0.000 1.251 149 V CA -2.217 60.140 62.300 0.096 0.000 0.972 149 V CB 2.936 34.828 31.823 0.116 0.000 1.065 149 V HN -0.048 nan 8.190 nan 0.000 0.431 150 P HA 0.375 nan 4.420 nan 0.000 0.276 150 P C -1.422 175.974 177.300 0.161 0.000 1.230 150 P CA 0.160 63.316 63.100 0.094 0.000 0.776 150 P CB 0.588 32.313 31.700 0.042 0.000 0.888 151 F N 1.222 121.152 119.950 -0.034 0.000 2.654 151 F HA 0.341 4.868 4.527 0.000 0.000 0.314 151 F C -1.407 174.343 175.800 -0.083 0.000 1.116 151 F CA -0.187 57.768 58.000 -0.075 0.000 1.017 151 F CB 1.751 40.717 39.000 -0.056 0.000 1.285 151 F HN 0.130 nan 8.300 nan 0.000 0.448 152 S N 3.724 118.822 115.700 -1.002 0.000 2.502 152 S HA 0.843 5.313 4.470 0.000 0.000 0.304 152 S C -0.662 173.475 174.600 -0.773 0.000 1.097 152 S CA -0.486 57.342 58.200 -0.620 0.000 1.045 152 S CB 1.592 64.537 63.200 -0.425 0.000 1.019 152 S HN 0.863 nan 8.310 nan 0.000 0.481 153 A N 2.095 124.780 122.820 -0.226 0.000 2.363 153 A HA 0.364 4.684 4.320 0.000 0.000 0.270 153 A C 0.786 178.298 177.584 -0.120 0.000 1.121 153 A CA -0.420 51.609 52.037 -0.013 0.000 0.800 153 A CB 0.158 19.253 19.000 0.159 0.000 1.052 153 A HN 0.869 nan 8.150 nan 0.000 0.493 154 D N 0.105 120.433 120.400 -0.120 0.000 2.183 154 D HA -0.024 4.616 4.640 0.000 0.000 0.203 154 D C -0.617 175.383 176.300 -0.501 0.000 0.969 154 D CA 1.854 55.645 54.000 -0.347 0.000 0.842 154 D CB 0.086 40.654 40.800 -0.387 0.000 0.957 154 D HN 0.653 nan 8.370 nan 0.000 0.484 155 Y N -0.410 119.929 120.300 0.065 0.000 2.421 155 Y HA 0.436 4.986 4.550 0.000 0.000 0.339 155 Y C -0.363 175.580 175.900 0.071 0.000 0.996 155 Y CA -0.946 57.194 58.100 0.067 0.000 1.046 155 Y CB 2.356 40.874 38.460 0.097 0.000 1.226 155 Y HN -0.404 nan 8.280 nan 0.000 0.445 156 V N 3.369 123.387 119.914 0.174 0.000 2.686 156 V HA 0.216 4.337 4.120 0.000 0.000 0.306 156 V C 0.196 176.299 176.094 0.015 0.000 1.065 156 V CA -0.730 61.617 62.300 0.077 0.000 0.894 156 V CB 1.797 33.640 31.823 0.034 0.000 1.004 156 V HN 0.789 nan 8.190 nan 0.000 0.424 157 V N 2.748 122.616 119.914 -0.077 0.000 2.323 157 V HA 0.238 4.358 4.120 0.000 0.000 0.244 157 V C 0.857 176.820 176.094 -0.219 0.000 1.041 157 V CA 1.919 64.117 62.300 -0.170 0.000 1.025 157 V CB 0.161 31.791 31.823 -0.322 0.000 0.656 157 V HN 0.988 nan 8.190 nan 0.000 0.451 158 A N -0.246 122.444 122.820 -0.218 0.000 2.517 158 A HA 0.627 4.947 4.320 0.000 0.000 0.297 158 A C -1.108 176.453 177.584 -0.039 0.000 1.050 158 A CA -0.689 51.250 52.037 -0.164 0.000 0.694 158 A CB 1.092 19.858 19.000 -0.390 0.000 1.277 158 A HN 0.205 nan 8.150 nan 0.000 0.400 159 N N 1.040 119.753 118.700 0.022 0.000 2.498 159 N HA 0.725 5.465 4.740 0.000 0.000 0.287 159 N C -0.385 175.171 175.510 0.077 0.000 1.097 159 N CA -0.007 53.066 53.050 0.038 0.000 0.973 159 N CB 1.439 39.944 38.487 0.030 0.000 1.153 159 N HN 0.793 nan 8.380 nan 0.000 0.472 160 I N -1.878 118.730 120.570 0.063 0.000 3.095 160 I HA 0.693 4.863 4.170 0.000 0.000 0.310 160 I C -2.653 173.487 176.117 0.038 0.000 1.196 160 I CA -2.072 59.268 61.300 0.066 0.000 0.985 160 I CB 2.427 40.477 38.000 0.084 0.000 1.250 160 I HN 0.251 nan 8.210 nan 0.000 0.446 161 P HA 0.091 nan 4.420 nan 0.000 0.282 161 P C -0.821 176.495 177.300 0.025 0.000 1.287 161 P CA -0.412 62.700 63.100 0.020 0.000 0.792 161 P CB 0.534 32.239 31.700 0.008 0.000 1.163 162 N N -0.184 118.534 118.700 0.031 0.000 2.971 162 N HA 0.231 4.971 4.740 0.000 0.000 0.294 162 N C -0.863 174.680 175.510 0.055 0.000 1.210 162 N CA -0.135 52.943 53.050 0.047 0.000 1.157 162 N CB -0.456 38.061 38.487 0.050 0.000 1.450 162 N HN 0.357 nan 8.380 nan 0.000 0.527 163 A N 2.299 125.148 122.820 0.048 0.000 2.380 163 A HA 0.479 4.800 4.320 0.000 0.000 0.315 163 A C -1.053 176.584 177.584 0.089 0.000 1.101 163 A CA -0.686 51.387 52.037 0.060 0.000 0.771 163 A CB 0.853 19.863 19.000 0.016 0.000 1.287 163 A HN 0.502 nan 8.150 nan 0.000 0.436 164 F N 2.823 122.776 119.950 0.005 0.000 2.413 164 F HA 0.449 4.977 4.527 0.000 0.000 0.359 164 F C 0.417 176.229 175.800 0.020 0.000 1.122 164 F CA -0.244 57.770 58.000 0.024 0.000 1.160 164 F CB 0.750 39.761 39.000 0.017 0.000 1.146 164 F HN 0.491 nan 8.300 nan 0.000 0.514 165 V N 6.074 125.705 119.914 -0.471 0.000 2.716 165 V HA 0.749 4.870 4.120 0.000 0.000 0.304 165 V C -0.209 175.664 176.094 -0.369 0.000 1.053 165 V CA -0.818 61.305 62.300 -0.294 0.000 0.984 165 V CB 1.396 33.120 31.823 -0.165 0.000 1.021 165 V HN 0.695 nan 8.190 nan 0.000 0.467 166 I N -0.242 120.253 120.570 -0.125 0.000 3.006 166 I HA 1.038 5.208 4.170 0.000 0.000 0.306 166 I C 0.051 176.196 176.117 0.046 0.000 1.250 166 I CA -0.559 60.743 61.300 0.003 0.000 0.996 166 I CB 1.985 40.050 38.000 0.108 0.000 1.261 166 I HN 1.461 nan 8.210 nan 0.000 0.442 167 G N 1.545 110.419 108.800 0.124 0.000 2.619 167 G HA2 0.050 4.010 3.960 0.000 0.000 0.686 167 G HA3 0.050 4.010 3.960 0.000 0.000 0.686 167 G C -0.638 174.378 174.900 0.193 0.000 1.256 167 G CA -0.097 45.096 45.100 0.154 0.000 0.826 167 G HN 2.057 nan 8.290 nan 0.000 0.619 168 Y N -0.228 120.100 120.300 0.046 0.000 3.168 168 Y HA -0.052 4.499 4.550 0.000 0.000 0.207 168 Y C 2.016 177.884 175.900 -0.053 0.000 1.280 168 Y CA 3.268 61.363 58.100 -0.009 0.000 1.235 168 Y CB -1.011 37.441 38.460 -0.013 0.000 1.370 168 Y HN 2.832 nan 8.280 nan 0.000 0.537 169 G N -0.582 108.132 108.800 -0.144 0.000 2.258 169 G HA2 -0.316 3.645 3.960 0.000 0.000 0.233 169 G HA3 -0.316 3.645 3.960 0.000 0.000 0.233 169 G C 0.151 175.116 174.900 0.108 0.000 1.006 169 G CA -0.073 44.973 45.100 -0.090 0.000 0.620 169 G HN 0.580 nan 8.290 nan 0.000 0.511 170 L N 2.865 124.142 121.223 0.090 0.000 2.367 170 L HA 0.517 4.857 4.340 0.000 0.000 0.275 170 L C 0.402 177.353 176.870 0.134 0.000 1.129 170 L CA -0.211 54.679 54.840 0.083 0.000 0.839 170 L CB 0.816 42.884 42.059 0.016 0.000 1.133 170 L HN 0.490 nan 8.230 nan 0.000 0.453 171 D N 1.840 122.336 120.400 0.160 0.000 2.450 171 D HA 0.253 4.893 4.640 0.000 0.000 0.238 171 D C -1.388 175.162 176.300 0.417 0.000 1.020 171 D CA -0.527 53.617 54.000 0.239 0.000 1.010 171 D CB 2.259 43.145 40.800 0.143 0.000 1.342 171 D HN 0.337 nan 8.370 nan 0.000 0.530 172 Y N 0.259 120.777 120.300 0.365 0.000 2.329 172 Y HA 0.278 4.828 4.550 0.000 0.000 0.328 172 Y C -0.382 175.608 175.900 0.151 0.000 0.992 172 Y CA -0.835 57.505 58.100 0.400 0.000 1.151 172 Y CB 0.901 39.654 38.460 0.488 0.000 1.150 172 Y HN 0.546 nan 8.280 nan 0.000 0.450 173 D N 4.493 124.433 120.400 -0.766 0.000 2.708 173 D HA -0.254 4.386 4.640 0.000 0.000 0.236 173 D C 0.231 176.356 176.300 -0.291 0.000 1.146 173 D CA 2.127 55.758 54.000 -0.614 0.000 0.662 173 D CB -1.057 39.215 40.800 -0.880 0.000 1.059 173 D HN 0.880 nan 8.370 nan 0.000 0.428 174 D N -1.580 118.724 120.400 -0.161 0.000 3.012 174 D HA -0.179 4.462 4.640 0.000 0.000 0.222 174 D C -0.586 175.637 176.300 -0.128 0.000 1.167 174 D CA 1.670 55.609 54.000 -0.102 0.000 0.854 174 D CB -0.971 39.764 40.800 -0.107 0.000 1.107 174 D HN 0.478 nan 8.370 nan 0.000 0.421 175 T N -1.301 113.147 114.554 -0.176 0.000 2.912 175 T HA 0.502 4.852 4.350 0.000 0.000 0.288 175 T C 0.543 175.065 174.700 -0.297 0.000 1.030 175 T CA -0.150 61.712 62.100 -0.395 0.000 1.020 175 T CB 1.311 69.755 68.868 -0.707 0.000 1.056 175 T HN 0.156 nan 8.240 nan 0.000 0.480 176 Y N -1.218 119.066 120.300 -0.028 0.000 4.907 176 Y HA -0.291 4.259 4.550 0.000 0.000 0.246 176 Y C 1.857 177.796 175.900 0.064 0.000 0.968 176 Y CA 0.174 58.263 58.100 -0.018 0.000 1.961 176 Y CB -1.781 36.637 38.460 -0.071 0.000 1.487 176 Y HN 0.547 nan 8.280 nan 0.000 0.575 177 R N 1.333 121.941 120.500 0.180 0.000 2.120 177 R HA -0.152 4.188 4.340 0.000 0.000 0.234 177 R C 1.950 178.374 176.300 0.206 0.000 1.123 177 R CA 1.535 57.759 56.100 0.206 0.000 0.975 177 R CB -0.272 30.177 30.300 0.248 0.000 0.866 177 R HN 0.634 nan 8.270 nan 0.000 0.446 178 E N 1.606 121.924 120.200 0.197 0.000 2.478 178 E HA -0.077 4.273 4.350 0.000 0.000 0.198 178 E C 0.312 177.031 176.600 0.198 0.000 1.046 178 E CA 0.281 56.794 56.400 0.189 0.000 0.870 178 E CB -0.164 29.631 29.700 0.157 0.000 0.818 178 E HN 0.306 nan 8.360 nan 0.000 0.527 179 L N 1.485 122.851 121.223 0.238 0.000 2.485 179 L HA 0.127 4.468 4.340 0.000 0.000 0.275 179 L C 1.800 178.828 176.870 0.263 0.000 1.207 179 L CA -0.143 54.870 54.840 0.288 0.000 0.855 179 L CB 0.404 42.631 42.059 0.280 0.000 1.114 179 L HN -0.068 nan 8.230 nan 0.000 0.485 180 R N 0.538 121.206 120.500 0.280 0.000 2.236 180 R HA 0.031 4.371 4.340 0.000 0.000 0.208 180 R C -0.239 176.226 176.300 0.275 0.000 1.036 180 R CA 0.468 56.731 56.100 0.271 0.000 1.001 180 R CB -0.004 30.423 30.300 0.211 0.000 0.896 180 R HN 0.681 nan 8.270 nan 0.000 0.464 181 D N 0.101 120.652 120.400 0.253 0.000 2.392 181 D HA 0.326 4.966 4.640 0.000 0.000 0.246 181 D C -0.287 176.084 176.300 0.119 0.000 1.013 181 D CA -0.552 53.551 54.000 0.171 0.000 0.993 181 D CB 1.977 42.897 40.800 0.199 0.000 1.219 181 D HN -0.120 nan 8.370 nan 0.000 0.538 182 I N 1.236 121.858 120.570 0.086 0.000 2.339 182 I HA 0.243 4.414 4.170 0.000 0.000 0.290 182 I C 0.159 176.257 176.117 -0.031 0.000 0.994 182 I CA -0.716 60.624 61.300 0.066 0.000 1.191 182 I CB 1.505 39.598 38.000 0.154 0.000 1.343 182 I HN 0.116 nan 8.210 nan 0.000 0.458 183 V N 4.351 124.207 119.914 -0.096 0.000 3.126 183 V HA 0.632 4.752 4.120 0.000 0.000 0.314 183 V C -0.549 175.475 176.094 -0.117 0.000 1.138 183 V CA -0.768 61.436 62.300 -0.160 0.000 1.034 183 V CB 2.117 33.745 31.823 -0.324 0.000 1.075 183 V HN 0.309 nan 8.190 nan 0.000 0.442 184 V N 2.769 122.617 119.914 -0.111 0.000 2.407 184 V HA 0.370 4.490 4.120 0.000 0.000 0.278 184 V C 0.096 176.171 176.094 -0.030 0.000 1.037 184 V CA -0.422 61.842 62.300 -0.059 0.000 0.900 184 V CB 1.140 32.930 31.823 -0.054 0.000 0.983 184 V HN 0.838 nan 8.190 nan 0.000 0.459 185 L N 6.978 128.228 121.223 0.045 0.000 2.477 185 L HA 0.244 4.584 4.340 0.000 0.000 0.272 185 L C 0.939 177.818 176.870 0.014 0.000 1.157 185 L CA 0.314 55.188 54.840 0.057 0.000 0.889 185 L CB 0.270 42.432 42.059 0.171 0.000 1.158 185 L HN 0.794 nan 8.230 nan 0.000 0.473 186 R N 5.882 126.377 120.500 -0.007 0.000 2.442 186 R HA 0.201 4.541 4.340 0.000 0.000 0.291 186 R C -1.937 174.343 176.300 -0.033 0.000 1.069 186 R CA -1.014 55.074 56.100 -0.020 0.000 1.022 186 R CB 0.074 30.362 30.300 -0.021 0.000 0.976 186 R HN 0.493 nan 8.270 nan 0.000 0.443 187 P HA -0.267 nan 4.420 nan 0.000 0.217 187 P C 1.362 178.634 177.300 -0.047 0.000 1.158 187 P CA 2.692 65.764 63.100 -0.046 0.000 0.887 187 P CB 0.015 31.698 31.700 -0.028 0.000 0.792 188 E N -0.725 119.460 120.200 -0.025 0.000 2.209 188 E HA -0.162 4.188 4.350 0.000 0.000 0.196 188 E C 2.023 178.617 176.600 -0.011 0.000 0.993 188 E CA 1.659 58.051 56.400 -0.013 0.000 0.819 188 E CB -1.611 28.090 29.700 0.001 0.000 0.745 188 E HN 0.101 nan 8.360 nan 0.000 0.477 189 V N -0.587 119.316 119.914 -0.018 0.000 2.446 189 V HA -0.040 4.080 4.120 0.000 0.000 0.244 189 V C 2.795 178.831 176.094 -0.096 0.000 1.039 189 V CA 1.919 64.214 62.300 -0.009 0.000 1.045 189 V CB -0.758 31.089 31.823 0.040 0.000 0.681 189 V HN 0.820 nan 8.190 nan 0.000 0.459 190 Y N -0.328 119.854 120.300 -0.198 0.000 2.439 190 Y HA 0.467 5.017 4.550 0.000 0.000 0.292 190 Y C 1.647 177.465 175.900 -0.136 0.000 1.130 190 Y CA 0.664 58.571 58.100 -0.321 0.000 1.254 190 Y CB -0.686 37.537 38.460 -0.394 0.000 1.000 190 Y HN 0.393 nan 8.280 nan 0.000 0.554 191 A N 0.000 122.774 122.820 -0.076 0.000 2.254 191 A HA 0.000 4.320 4.320 0.000 0.000 0.244 191 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 191 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 191 A HN 0.000 nan 8.150 nan 0.000 0.486