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 2czv_1_B DATA FIRST_RESID 6 DATA SEQUENCE GVKFIEMDIR DKEAYELAKE WFDEVVVSIK FNEEVDKEKL REARKEYGKV DATA SEQUENCE AILLSNPKPS LVRDTVQKFK SYLIYVESND LRVIRYSIEK GVDAIISPWV DATA SEQUENCE NRKDPGIDHV LAKLMVKKNV ALGFSLRPLL YSNPYERANL LRFMMKAWKL DATA SEQUENCE VEKYKVRRFL TSSAQEKWDV RYPRDLISLG VVIGMEIPQA KASISMYPEI DATA SEQUENCE ILKRLK 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 6 G C 0.000 174.816 174.900 -0.140 0.000 0.946 6 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 7 V N 0.629 120.430 119.914 -0.188 0.000 5.195 7 V HA -0.192 3.927 4.120 -0.002 0.000 0.361 7 V C -0.353 175.429 176.094 -0.519 0.000 0.690 7 V CA 0.767 62.854 62.300 -0.356 0.000 1.388 7 V CB -0.543 31.048 31.823 -0.388 0.000 1.652 7 V HN 0.578 nan 8.190 nan 0.000 0.461 8 K N 7.451 127.608 120.400 -0.406 0.000 2.201 8 K HA 0.499 4.818 4.320 -0.002 0.000 0.278 8 K C -0.454 175.924 176.600 -0.370 0.000 1.027 8 K CA -0.113 55.992 56.287 -0.304 0.000 0.909 8 K CB 1.220 33.651 32.500 -0.116 0.000 1.062 8 K HN 0.556 nan 8.250 nan 0.000 0.465 9 F N 2.731 122.708 119.950 0.046 0.000 2.421 9 F HA 0.486 5.011 4.527 -0.003 0.000 0.337 9 F C 0.607 176.566 175.800 0.265 0.000 1.105 9 F CA -0.923 57.147 58.000 0.116 0.000 1.049 9 F CB 1.213 40.202 39.000 -0.019 0.000 1.139 9 F HN 0.172 nan 8.300 nan 0.000 0.479 10 I N 2.469 123.340 120.570 0.502 0.000 2.498 10 I HA 0.246 4.415 4.170 -0.002 0.000 0.290 10 I C -0.656 175.542 176.117 0.135 0.000 1.032 10 I CA -0.864 60.620 61.300 0.307 0.000 1.073 10 I CB 1.967 40.057 38.000 0.150 0.000 1.251 10 I HN 0.434 nan 8.210 nan 0.000 0.426 11 E N 6.568 126.679 120.200 -0.148 0.000 2.046 11 E HA 0.273 4.622 4.350 -0.002 0.000 0.279 11 E C 0.331 176.825 176.600 -0.177 0.000 0.989 11 E CA -0.415 55.720 56.400 -0.441 0.000 0.798 11 E CB 1.237 30.451 29.700 -0.810 0.000 1.086 11 E HN 0.501 nan 8.360 nan 0.000 0.399 12 M N 1.298 120.805 119.600 -0.156 0.000 2.619 12 M HA -0.007 4.472 4.480 -0.002 0.000 0.251 12 M C 0.111 176.401 176.300 -0.017 0.000 1.106 12 M CA 0.669 55.852 55.300 -0.195 0.000 1.086 12 M CB -0.261 31.897 32.600 -0.736 0.000 1.465 12 M HN 0.181 nan 8.290 nan 0.000 0.506 13 D N 0.764 121.173 120.400 0.015 0.000 2.527 13 D HA 0.256 4.894 4.640 -0.002 0.000 0.242 13 D C -1.463 174.859 176.300 0.037 0.000 1.285 13 D CA -0.037 54.023 54.000 0.101 0.000 0.886 13 D CB 0.841 41.724 40.800 0.138 0.000 1.402 13 D HN -0.143 nan 8.370 nan 0.000 0.528 14 I N 2.937 123.508 120.570 0.002 0.000 2.378 14 I HA 0.359 4.528 4.170 -0.002 0.000 0.291 14 I C 0.974 177.058 176.117 -0.055 0.000 0.992 14 I CA -0.497 60.790 61.300 -0.021 0.000 1.154 14 I CB 1.669 39.660 38.000 -0.015 0.000 1.315 14 I HN 0.303 nan 8.210 nan 0.000 0.448 15 R N 2.937 123.413 120.500 -0.040 0.000 2.633 15 R HA 0.290 4.629 4.340 -0.002 0.000 0.348 15 R C -0.723 175.534 176.300 -0.071 0.000 1.100 15 R CA -0.347 55.712 56.100 -0.070 0.000 1.068 15 R CB 0.462 30.740 30.300 -0.037 0.000 1.351 15 R HN 0.580 nan 8.270 nan 0.000 0.575 16 D N -0.385 119.978 120.400 -0.063 0.000 2.837 16 D HA 0.091 4.730 4.640 -0.002 0.000 0.220 16 D C 0.520 176.824 176.300 0.008 0.000 1.236 16 D CA -0.614 53.371 54.000 -0.026 0.000 0.838 16 D CB 1.663 42.465 40.800 0.004 0.000 1.647 16 D HN -0.253 nan 8.370 nan 0.000 0.486 17 K N 1.623 122.057 120.400 0.057 0.000 2.001 17 K HA -0.192 4.127 4.320 -0.002 0.000 0.214 17 K C 1.207 177.899 176.600 0.154 0.000 1.050 17 K CA 2.182 58.565 56.287 0.160 0.000 0.934 17 K CB -0.111 32.476 32.500 0.145 0.000 0.718 17 K HN 0.592 nan 8.250 nan 0.000 0.443 18 E N -0.348 119.888 120.200 0.060 0.000 2.085 18 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 18 E C 2.026 178.602 176.600 -0.039 0.000 0.994 18 E CA 1.153 57.549 56.400 -0.006 0.000 0.801 18 E CB -0.294 29.370 29.700 -0.061 0.000 0.743 18 E HN 0.465 nan 8.360 nan 0.000 0.453 19 A N 1.082 123.888 122.820 -0.023 0.000 1.908 19 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 19 A C 2.088 179.663 177.584 -0.016 0.000 1.181 19 A CA 1.669 53.684 52.037 -0.036 0.000 0.627 19 A CB -0.907 18.093 19.000 -0.000 0.000 0.818 19 A HN 0.432 nan 8.150 nan 0.000 0.445 20 Y N 1.009 121.262 120.300 -0.078 0.000 2.128 20 Y HA -0.244 4.304 4.550 -0.002 0.000 0.284 20 Y C 2.327 178.207 175.900 -0.032 0.000 1.154 20 Y CA 2.280 60.342 58.100 -0.062 0.000 1.149 20 Y CB -0.181 38.249 38.460 -0.051 0.000 0.976 20 Y HN 0.355 nan 8.280 nan 0.000 0.505 21 E N 0.092 120.253 120.200 -0.064 0.000 2.085 21 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 21 E C 2.207 178.640 176.600 -0.278 0.000 0.994 21 E CA 1.434 57.731 56.400 -0.171 0.000 0.801 21 E CB -0.829 28.837 29.700 -0.056 0.000 0.743 21 E HN 0.503 nan 8.360 nan 0.000 0.453 22 L N 0.813 121.864 121.223 -0.287 0.000 2.072 22 L HA 0.006 4.345 4.340 -0.002 0.000 0.205 22 L C 2.208 178.816 176.870 -0.437 0.000 1.079 22 L CA 1.975 56.545 54.840 -0.451 0.000 0.752 22 L CB -0.902 40.877 42.059 -0.467 0.000 0.906 22 L HN 0.041 nan 8.230 nan 0.000 0.436 23 A N -0.589 122.101 122.820 -0.216 0.000 1.908 23 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 23 A C 2.186 179.795 177.584 0.042 0.000 1.181 23 A CA 1.689 53.737 52.037 0.018 0.000 0.627 23 A CB -0.555 18.416 19.000 -0.049 0.000 0.818 23 A HN 0.391 nan 8.150 nan 0.000 0.445 24 K N -0.344 119.916 120.400 -0.234 0.000 2.360 24 K HA -0.144 4.174 4.320 -0.002 0.000 0.201 24 K C 1.710 178.260 176.600 -0.083 0.000 1.046 24 K CA 1.479 57.641 56.287 -0.209 0.000 0.945 24 K CB -0.114 32.115 32.500 -0.451 0.000 0.750 24 K HN 0.654 nan 8.250 nan 0.000 0.464 25 E N -0.820 119.290 120.200 -0.151 0.000 2.299 25 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 25 E C 1.064 177.734 176.600 0.118 0.000 0.998 25 E CA 0.812 57.141 56.400 -0.118 0.000 0.851 25 E CB 0.102 29.600 29.700 -0.336 0.000 0.795 25 E HN 0.212 nan 8.360 nan 0.000 0.492 26 W N -0.882 120.459 121.300 0.068 0.000 2.901 26 W HA 0.344 5.003 4.660 -0.002 0.000 0.281 26 W C -0.315 176.003 176.519 -0.335 0.000 1.167 26 W CA -0.408 56.894 57.345 -0.071 0.000 1.506 26 W CB -0.171 29.263 29.460 -0.043 0.000 0.985 26 W HN -0.117 nan 8.180 nan 0.000 0.590 27 F N 1.544 121.615 119.950 0.202 0.000 2.495 27 F HA 0.263 4.788 4.527 -0.003 0.000 0.327 27 F C 1.420 177.283 175.800 0.106 0.000 1.103 27 F CA -1.016 57.074 58.000 0.150 0.000 0.949 27 F CB 1.205 40.280 39.000 0.124 0.000 1.142 27 F HN -0.324 nan 8.300 nan 0.000 0.457 28 D N 0.820 121.376 120.400 0.259 0.000 2.123 28 D HA -0.108 4.530 4.640 -0.002 0.000 0.196 28 D C 0.229 176.617 176.300 0.146 0.000 0.992 28 D CA 1.544 55.636 54.000 0.154 0.000 0.833 28 D CB 0.379 41.238 40.800 0.098 0.000 0.954 28 D HN 0.441 nan 8.370 nan 0.000 0.455 29 E N 0.081 120.390 120.200 0.183 0.000 2.293 29 E HA 0.484 4.833 4.350 -0.002 0.000 0.270 29 E C -0.774 175.908 176.600 0.136 0.000 0.879 29 E CA -0.751 55.732 56.400 0.138 0.000 0.756 29 E CB 3.218 32.979 29.700 0.101 0.000 1.208 29 E HN -0.229 nan 8.360 nan 0.000 0.428 30 V N 1.727 121.714 119.914 0.122 0.000 2.638 30 V HA 0.340 4.459 4.120 -0.002 0.000 0.306 30 V C -0.407 175.758 176.094 0.118 0.000 1.052 30 V CA -0.896 61.462 62.300 0.095 0.000 0.885 30 V CB 2.219 34.105 31.823 0.105 0.000 0.999 30 V HN 0.411 nan 8.190 nan 0.000 0.424 31 V N 5.242 125.180 119.914 0.039 0.000 2.370 31 V HA 0.408 4.527 4.120 -0.002 0.000 0.283 31 V C -0.070 176.003 176.094 -0.034 0.000 1.023 31 V CA -0.568 61.737 62.300 0.008 0.000 0.857 31 V CB 1.860 33.688 31.823 0.007 0.000 0.985 31 V HN 0.622 nan 8.190 nan 0.000 0.443 32 V N 4.472 124.306 119.914 -0.133 0.000 2.406 32 V HA 0.304 4.423 4.120 -0.002 0.000 0.272 32 V C 0.454 176.435 176.094 -0.188 0.000 1.043 32 V CA -0.140 61.997 62.300 -0.272 0.000 0.915 32 V CB 1.555 32.941 31.823 -0.729 0.000 0.988 32 V HN 0.909 nan 8.190 nan 0.000 0.466 33 S N 6.307 121.933 115.700 -0.124 0.000 2.452 33 S HA 0.520 4.989 4.470 -0.002 0.000 0.284 33 S C -0.201 174.306 174.600 -0.155 0.000 1.171 33 S CA -0.453 57.691 58.200 -0.093 0.000 1.064 33 S CB 0.594 63.833 63.200 0.065 0.000 0.967 33 S HN 0.445 nan 8.310 nan 0.000 0.484 34 I N 3.678 124.129 120.570 -0.199 0.000 2.307 34 I HA 0.275 4.443 4.170 -0.002 0.000 0.289 34 I C 0.517 176.285 176.117 -0.583 0.000 1.021 34 I CA -0.431 60.655 61.300 -0.357 0.000 1.224 34 I CB 0.659 38.480 38.000 -0.299 0.000 1.376 34 I HN 0.574 nan 8.210 nan 0.000 0.470 35 K N 6.517 126.591 120.400 -0.543 0.000 2.326 35 K HA 0.456 4.775 4.320 -0.002 0.000 0.275 35 K C -1.502 174.627 176.600 -0.785 0.000 1.018 35 K CA 0.104 56.114 56.287 -0.463 0.000 0.962 35 K CB 0.680 33.039 32.500 -0.234 0.000 0.953 35 K HN 0.327 nan 8.250 nan 0.000 0.475 36 F N 2.294 122.212 119.950 -0.053 0.000 2.608 36 F HA 0.275 4.800 4.527 -0.002 0.000 0.309 36 F C 0.710 176.485 175.800 -0.041 0.000 1.103 36 F CA -0.987 56.977 58.000 -0.061 0.000 0.954 36 F CB 2.060 40.999 39.000 -0.101 0.000 1.267 36 F HN 0.581 nan 8.300 nan 0.000 0.444 37 N N 0.609 119.411 118.700 0.170 0.000 2.591 37 N HA 0.015 4.753 4.740 -0.002 0.000 0.200 37 N C 1.051 176.603 175.510 0.069 0.000 1.040 37 N CA 0.599 53.701 53.050 0.087 0.000 0.911 37 N CB 0.346 38.866 38.487 0.055 0.000 1.259 37 N HN 0.583 nan 8.380 nan 0.000 0.438 38 E N 0.920 121.157 120.200 0.062 0.000 2.228 38 E HA 0.211 4.559 4.350 -0.002 0.000 0.197 38 E C 0.032 176.630 176.600 -0.003 0.000 0.909 38 E CA 0.663 57.080 56.400 0.028 0.000 0.911 38 E CB 0.700 30.413 29.700 0.021 0.000 0.887 38 E HN 0.352 nan 8.360 nan 0.000 0.481 39 E N 0.286 120.468 120.200 -0.029 0.000 2.336 39 E HA 0.423 4.771 4.350 -0.002 0.000 0.267 39 E C -1.072 175.310 176.600 -0.364 0.000 0.906 39 E CA -0.653 55.670 56.400 -0.129 0.000 0.781 39 E CB 3.161 32.804 29.700 -0.096 0.000 1.261 39 E HN -0.229 nan 8.360 nan 0.000 0.436 40 V N 2.346 121.919 119.914 -0.569 0.000 2.304 40 V HA 0.015 4.134 4.120 -0.002 0.000 0.262 40 V C -0.046 175.492 176.094 -0.926 0.000 1.061 40 V CA -0.470 61.083 62.300 -1.245 0.000 0.872 40 V CB 0.523 31.662 31.823 -1.140 0.000 1.077 40 V HN 0.640 nan 8.190 nan 0.000 0.480 41 D N 4.110 123.976 120.400 -0.890 0.000 2.376 41 D HA -0.068 4.571 4.640 -0.002 0.000 0.278 41 D C 1.254 177.405 176.300 -0.249 0.000 1.384 41 D CA 0.123 53.943 54.000 -0.300 0.000 1.033 41 D CB 0.797 41.608 40.800 0.018 0.000 1.102 41 D HN 0.453 nan 8.370 nan 0.000 0.530 42 K N 3.221 123.526 120.400 -0.159 0.000 2.152 42 K HA -0.171 4.148 4.320 -0.002 0.000 0.206 42 K C 1.558 178.151 176.600 -0.011 0.000 1.048 42 K CA 1.165 57.420 56.287 -0.054 0.000 0.933 42 K CB 0.131 32.663 32.500 0.052 0.000 0.721 42 K HN 0.306 nan 8.250 nan 0.000 0.447 43 E N 0.592 120.791 120.200 -0.002 0.000 2.028 43 E HA -0.159 4.189 4.350 -0.002 0.000 0.190 43 E C 1.880 178.504 176.600 0.040 0.000 0.984 43 E CA 1.079 57.492 56.400 0.022 0.000 0.800 43 E CB -0.092 29.619 29.700 0.018 0.000 0.758 43 E HN 0.321 nan 8.360 nan 0.000 0.448 44 K N 0.377 120.812 120.400 0.058 0.000 2.009 44 K HA -0.181 4.138 4.320 -0.002 0.000 0.210 44 K C 2.334 179.004 176.600 0.117 0.000 1.049 44 K CA 1.250 57.598 56.287 0.101 0.000 0.929 44 K CB -0.286 32.319 32.500 0.176 0.000 0.714 44 K HN 0.017 nan 8.250 nan 0.000 0.440 45 L N 1.683 122.978 121.223 0.120 0.000 2.079 45 L HA -0.175 4.163 4.340 -0.002 0.000 0.210 45 L C 2.440 179.381 176.870 0.119 0.000 1.081 45 L CA 1.650 56.542 54.840 0.088 0.000 0.752 45 L CB -0.477 41.495 42.059 -0.146 0.000 0.896 45 L HN 0.167 nan 8.230 nan 0.000 0.433 46 R N -0.546 120.011 120.500 0.095 0.000 2.073 46 R HA -0.217 4.122 4.340 -0.002 0.000 0.234 46 R C 2.333 178.695 176.300 0.103 0.000 1.134 46 R CA 1.833 58.013 56.100 0.134 0.000 0.952 46 R CB -0.290 30.066 30.300 0.094 0.000 0.850 46 R HN 0.570 nan 8.270 nan 0.000 0.433 47 E N -0.363 119.877 120.200 0.066 0.000 2.204 47 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 47 E C 1.663 178.272 176.600 0.016 0.000 0.989 47 E CA 0.892 57.309 56.400 0.028 0.000 0.824 47 E CB 0.000 29.708 29.700 0.013 0.000 0.756 47 E HN 0.471 nan 8.360 nan 0.000 0.477 48 A N 1.633 124.499 122.820 0.076 0.000 1.877 48 A HA -0.210 4.108 4.320 -0.002 0.000 0.216 48 A C 2.200 179.861 177.584 0.128 0.000 1.186 48 A CA 1.616 53.731 52.037 0.131 0.000 0.620 48 A CB -0.604 18.506 19.000 0.185 0.000 0.822 48 A HN 0.257 nan 8.150 nan 0.000 0.443 49 R N -0.821 119.762 120.500 0.138 0.000 2.127 49 R HA -0.167 4.172 4.340 -0.002 0.000 0.238 49 R C 2.105 178.419 176.300 0.023 0.000 1.134 49 R CA 1.677 57.835 56.100 0.096 0.000 0.975 49 R CB -0.126 30.236 30.300 0.104 0.000 0.865 49 R HN 0.269 nan 8.270 nan 0.000 0.447 50 K N 0.963 121.361 120.400 -0.005 0.000 2.062 50 K HA -0.152 4.167 4.320 -0.002 0.000 0.205 50 K C 1.774 178.305 176.600 -0.115 0.000 1.051 50 K CA 1.668 57.928 56.287 -0.044 0.000 0.941 50 K CB -0.098 32.380 32.500 -0.037 0.000 0.719 50 K HN 0.350 nan 8.250 nan 0.000 0.440 51 E N -1.246 118.815 120.200 -0.232 0.000 2.107 51 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 51 E C 1.326 177.582 176.600 -0.573 0.000 0.982 51 E CA 1.072 57.197 56.400 -0.458 0.000 0.809 51 E CB 0.120 29.389 29.700 -0.719 0.000 0.756 51 E HN 0.348 nan 8.360 nan 0.000 0.459 52 Y N -1.830 118.365 120.300 -0.175 0.000 2.539 52 Y HA 0.298 4.847 4.550 -0.002 0.000 0.284 52 Y C 1.759 177.604 175.900 -0.091 0.000 1.134 52 Y CA 0.099 58.039 58.100 -0.266 0.000 1.251 52 Y CB 0.945 39.141 38.460 -0.440 0.000 1.260 52 Y HN 0.225 nan 8.280 nan 0.000 0.528 53 G N 0.486 109.335 108.800 0.081 0.000 4.024 53 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.206 53 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.206 53 G C -0.005 174.914 174.900 0.032 0.000 1.608 53 G CA -0.365 44.764 45.100 0.049 0.000 1.221 53 G HN 0.135 nan 8.290 nan 0.000 0.623 54 K N 0.971 121.401 120.400 0.050 0.000 2.267 54 K HA 0.633 4.951 4.320 -0.002 0.000 0.282 54 K C -0.784 175.813 176.600 -0.006 0.000 1.078 54 K CA -0.183 56.109 56.287 0.009 0.000 0.903 54 K CB 2.581 35.096 32.500 0.025 0.000 1.111 54 K HN 0.476 nan 8.250 nan 0.000 0.475 55 V N 1.734 121.636 119.914 -0.021 0.000 2.823 55 V HA 0.799 4.918 4.120 -0.002 0.000 0.312 55 V C -1.397 174.671 176.094 -0.043 0.000 1.072 55 V CA -0.579 61.714 62.300 -0.013 0.000 0.937 55 V CB 1.877 33.758 31.823 0.096 0.000 1.013 55 V HN 0.837 nan 8.190 nan 0.000 0.430 56 A N 6.114 128.847 122.820 -0.145 0.000 2.365 56 A HA 0.829 5.148 4.320 -0.002 0.000 0.318 56 A C -0.746 176.711 177.584 -0.212 0.000 1.091 56 A CA -0.760 51.081 52.037 -0.326 0.000 0.763 56 A CB 1.210 19.662 19.000 -0.912 0.000 1.248 56 A HN 0.834 nan 8.150 nan 0.000 0.442 57 I N 2.277 122.753 120.570 -0.157 0.000 2.312 57 I HA 0.181 4.350 4.170 -0.002 0.000 0.291 57 I C -0.615 175.482 176.117 -0.033 0.000 1.031 57 I CA -0.345 60.928 61.300 -0.044 0.000 1.293 57 I CB 1.080 39.034 38.000 -0.076 0.000 1.403 57 I HN 0.507 nan 8.210 nan 0.000 0.484 58 L N 8.845 130.069 121.223 0.002 0.000 2.262 58 L HA 0.430 4.769 4.340 -0.002 0.000 0.288 58 L C -0.612 176.301 176.870 0.072 0.000 1.035 58 L CA -0.111 54.764 54.840 0.059 0.000 0.820 58 L CB 0.649 42.732 42.059 0.040 0.000 1.204 58 L HN 0.420 nan 8.230 nan 0.000 0.424 59 L N 4.308 125.587 121.223 0.093 0.000 2.260 59 L HA 0.360 4.699 4.340 -0.002 0.000 0.289 59 L C 0.522 177.424 176.870 0.053 0.000 1.057 59 L CA -0.183 54.707 54.840 0.084 0.000 0.811 59 L CB 1.144 43.246 42.059 0.071 0.000 1.184 59 L HN 0.656 nan 8.230 nan 0.000 0.429 60 S N 3.966 119.691 115.700 0.041 0.000 2.415 60 S HA 0.231 4.699 4.470 -0.002 0.000 0.313 60 S C 0.231 174.841 174.600 0.016 0.000 1.067 60 S CA -0.499 57.711 58.200 0.017 0.000 1.099 60 S CB -0.459 62.744 63.200 0.004 0.000 0.991 60 S HN 0.786 nan 8.310 nan 0.000 0.491 61 N N 2.629 121.334 118.700 0.007 0.000 2.696 61 N HA -0.111 4.627 4.740 -0.002 0.000 0.256 61 N C -2.637 172.885 175.510 0.021 0.000 1.031 61 N CA 0.896 53.950 53.050 0.007 0.000 0.730 61 N CB -0.757 37.731 38.487 0.001 0.000 0.894 61 N HN 0.513 nan 8.380 nan 0.000 0.544 62 P HA 0.139 nan 4.420 nan 0.000 0.278 62 P C -0.523 176.806 177.300 0.047 0.000 1.266 62 P CA -0.469 62.657 63.100 0.044 0.000 0.807 62 P CB 0.891 32.623 31.700 0.055 0.000 1.094 63 K N 0.751 121.180 120.400 0.047 0.000 2.118 63 K HA 0.363 4.681 4.320 -0.002 0.000 0.267 63 K C -2.194 174.455 176.600 0.081 0.000 0.991 63 K CA -1.874 54.438 56.287 0.042 0.000 0.916 63 K CB 0.405 32.918 32.500 0.022 0.000 1.041 63 K HN 0.028 nan 8.250 nan 0.000 0.455 64 P HA -0.353 nan 4.420 nan 0.000 0.220 64 P C 1.397 178.849 177.300 0.253 0.000 1.155 64 P CA 2.266 65.478 63.100 0.187 0.000 0.880 64 P CB 0.035 31.601 31.700 -0.223 0.000 0.790 65 S N -0.873 114.889 115.700 0.104 0.000 2.359 65 S HA -0.200 4.269 4.470 -0.002 0.000 0.224 65 S C 1.901 176.560 174.600 0.099 0.000 1.035 65 S CA 1.435 59.691 58.200 0.095 0.000 1.018 65 S CB -1.655 61.569 63.200 0.041 0.000 0.876 65 S HN 0.034 nan 8.310 nan 0.000 0.448 66 L N 1.791 123.062 121.223 0.080 0.000 2.131 66 L HA 0.063 4.401 4.340 -0.002 0.000 0.210 66 L C 2.401 179.314 176.870 0.071 0.000 1.092 66 L CA 1.272 56.148 54.840 0.059 0.000 0.759 66 L CB -0.735 41.349 42.059 0.041 0.000 0.903 66 L HN 0.262 nan 8.230 nan 0.000 0.435 67 V N 0.373 120.349 119.914 0.103 0.000 2.270 67 V HA -0.228 3.891 4.120 -0.002 0.000 0.245 67 V C 2.828 178.947 176.094 0.041 0.000 1.043 67 V CA 1.970 64.312 62.300 0.069 0.000 1.014 67 V CB -0.924 30.945 31.823 0.076 0.000 0.645 67 V HN 0.548 nan 8.190 nan 0.000 0.447 68 R N 0.764 121.324 120.500 0.099 0.000 2.083 68 R HA -0.248 4.091 4.340 -0.002 0.000 0.237 68 R C 2.004 178.341 176.300 0.062 0.000 1.137 68 R CA 2.641 58.782 56.100 0.070 0.000 0.951 68 R CB -0.986 29.431 30.300 0.194 0.000 0.851 68 R HN 0.609 nan 8.270 nan 0.000 0.434 69 D N -0.522 119.925 120.400 0.078 0.000 2.117 69 D HA -0.110 4.528 4.640 -0.002 0.000 0.197 69 D C 1.452 177.821 176.300 0.114 0.000 0.987 69 D CA 2.221 56.264 54.000 0.072 0.000 0.829 69 D CB -0.024 40.816 40.800 0.067 0.000 0.961 69 D HN 0.279 nan 8.370 nan 0.000 0.460 70 T N -0.656 113.976 114.554 0.130 0.000 2.708 70 T HA -0.149 4.200 4.350 -0.002 0.000 0.266 70 T C 1.946 176.771 174.700 0.208 0.000 1.037 70 T CA 1.258 63.484 62.100 0.211 0.000 1.146 70 T CB -0.569 68.337 68.868 0.064 0.000 0.865 70 T HN 0.089 nan 8.240 nan 0.000 0.435 71 V N 0.802 120.775 119.914 0.097 0.000 2.913 71 V HA -0.105 4.013 4.120 -0.002 0.000 0.260 71 V C 2.296 178.421 176.094 0.052 0.000 1.098 71 V CA 1.711 64.052 62.300 0.068 0.000 1.121 71 V CB -0.441 31.386 31.823 0.006 0.000 0.714 71 V HN 0.478 nan 8.190 nan 0.000 0.487 72 Q N 0.501 120.326 119.800 0.040 0.000 2.020 72 Q HA -0.115 4.224 4.340 -0.002 0.000 0.198 72 Q C 1.754 177.725 176.000 -0.049 0.000 0.974 72 Q CA 1.640 57.443 55.803 -0.000 0.000 0.829 72 Q CB 0.003 28.741 28.738 -0.001 0.000 0.894 72 Q HN 0.709 nan 8.270 nan 0.000 0.433 73 K N -1.450 118.881 120.400 -0.116 0.000 2.440 73 K HA 0.091 4.410 4.320 -0.002 0.000 0.206 73 K C -0.249 175.982 176.600 -0.615 0.000 1.025 73 K CA 0.017 56.093 56.287 -0.353 0.000 1.135 73 K CB 0.539 32.745 32.500 -0.490 0.000 0.856 73 K HN 0.164 nan 8.250 nan 0.000 0.502 74 F N 0.535 120.482 119.950 -0.005 0.000 2.859 74 F HA 0.311 4.836 4.527 -0.002 0.000 0.324 74 F C 1.490 177.351 175.800 0.102 0.000 1.158 74 F CA -0.646 57.368 58.000 0.025 0.000 1.147 74 F CB 0.894 39.843 39.000 -0.086 0.000 1.137 74 F HN -0.202 nan 8.300 nan 0.000 0.516 75 K N 0.914 121.423 120.400 0.182 0.000 2.228 75 K HA -0.179 4.140 4.320 -0.002 0.000 0.205 75 K C 2.091 178.780 176.600 0.148 0.000 1.045 75 K CA 1.734 58.102 56.287 0.136 0.000 0.931 75 K CB -0.364 32.177 32.500 0.069 0.000 0.727 75 K HN 0.403 nan 8.250 nan 0.000 0.458 76 S N -0.705 115.105 115.700 0.182 0.000 2.469 76 S HA -0.120 4.348 4.470 -0.002 0.000 0.238 76 S C 0.676 175.312 174.600 0.061 0.000 0.998 76 S CA 0.402 58.669 58.200 0.112 0.000 0.957 76 S CB -0.329 62.935 63.200 0.107 0.000 0.764 76 S HN 0.112 nan 8.310 nan 0.000 0.514 77 Y N 0.939 121.282 120.300 0.070 0.000 2.387 77 Y HA 0.564 5.112 4.550 -0.002 0.000 0.330 77 Y C 0.462 176.350 175.900 -0.021 0.000 1.133 77 Y CA -1.538 56.578 58.100 0.026 0.000 1.152 77 Y CB 0.741 39.224 38.460 0.039 0.000 1.215 77 Y HN 0.051 nan 8.280 nan 0.000 0.466 78 L N 4.120 125.364 121.223 0.036 0.000 2.485 78 L HA 0.129 4.468 4.340 -0.002 0.000 0.275 78 L C -0.535 176.269 176.870 -0.111 0.000 1.207 78 L CA 0.477 55.276 54.840 -0.068 0.000 0.855 78 L CB 0.187 42.115 42.059 -0.218 0.000 1.114 78 L HN 0.490 nan 8.230 nan 0.000 0.485 79 I N 3.710 124.260 120.570 -0.034 0.000 2.418 79 I HA 0.323 4.492 4.170 -0.002 0.000 0.287 79 I C -0.785 175.442 176.117 0.183 0.000 1.008 79 I CA -0.483 60.824 61.300 0.012 0.000 1.104 79 I CB 1.130 39.169 38.000 0.065 0.000 1.264 79 I HN 0.432 nan 8.210 nan 0.000 0.438 80 Y N 4.836 125.163 120.300 0.045 0.000 2.409 80 Y HA 0.683 5.232 4.550 -0.002 0.000 0.339 80 Y C -0.201 175.710 175.900 0.019 0.000 1.033 80 Y CA -1.338 56.787 58.100 0.041 0.000 1.094 80 Y CB 2.683 41.169 38.460 0.044 0.000 1.210 80 Y HN 0.158 nan 8.280 nan 0.000 0.456 81 V N 2.566 122.577 119.914 0.161 0.000 2.577 81 V HA 0.241 4.359 4.120 -0.002 0.000 0.303 81 V C -0.937 175.153 176.094 -0.006 0.000 1.042 81 V CA -0.891 61.447 62.300 0.064 0.000 0.872 81 V CB 1.819 33.663 31.823 0.035 0.000 0.998 81 V HN 0.812 nan 8.190 nan 0.000 0.423 82 E N 3.528 123.717 120.200 -0.018 0.000 2.216 82 E HA 0.806 5.155 4.350 -0.002 0.000 0.260 82 E C -0.759 175.802 176.600 -0.066 0.000 0.880 82 E CA -0.566 55.787 56.400 -0.078 0.000 0.765 82 E CB 2.140 31.796 29.700 -0.074 0.000 1.174 82 E HN 0.658 nan 8.360 nan 0.000 0.417 83 S N 2.337 117.981 115.700 -0.094 0.000 2.587 83 S HA 0.306 4.775 4.470 -0.002 0.000 0.269 83 S C -0.528 174.018 174.600 -0.091 0.000 1.154 83 S CA -0.922 57.237 58.200 -0.067 0.000 0.824 83 S CB 0.899 64.079 63.200 -0.034 0.000 1.118 83 S HN 0.650 nan 8.310 nan 0.000 0.462 84 N N 0.417 119.078 118.700 -0.065 0.000 2.273 84 N HA 0.136 4.875 4.740 -0.002 0.000 0.231 84 N C -0.921 174.561 175.510 -0.047 0.000 1.134 84 N CA -0.208 52.802 53.050 -0.066 0.000 0.856 84 N CB 0.268 38.728 38.487 -0.044 0.000 1.068 84 N HN 0.692 nan 8.380 nan 0.000 0.510 85 D N 1.293 121.670 120.400 -0.039 0.000 2.349 85 D HA 0.202 4.841 4.640 -0.002 0.000 0.232 85 D C 1.328 177.613 176.300 -0.025 0.000 1.071 85 D CA -0.493 53.492 54.000 -0.026 0.000 0.832 85 D CB 1.560 42.352 40.800 -0.014 0.000 1.086 85 D HN -0.043 nan 8.370 nan 0.000 0.504 86 L N 3.479 124.685 121.223 -0.028 0.000 2.043 86 L HA -0.225 4.114 4.340 -0.002 0.000 0.212 86 L C 2.548 179.413 176.870 -0.008 0.000 1.075 86 L CA 1.193 56.017 54.840 -0.026 0.000 0.752 86 L CB -0.197 41.846 42.059 -0.028 0.000 0.891 86 L HN 0.383 nan 8.230 nan 0.000 0.432 87 R N -0.548 119.948 120.500 -0.006 0.000 2.080 87 R HA -0.161 4.178 4.340 -0.002 0.000 0.236 87 R C 2.201 178.529 176.300 0.047 0.000 1.137 87 R CA 1.641 57.743 56.100 0.005 0.000 0.943 87 R CB -0.713 29.576 30.300 -0.019 0.000 0.846 87 R HN 0.198 nan 8.270 nan 0.000 0.431 88 V N 1.460 121.401 119.914 0.044 0.000 2.407 88 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 88 V C 2.303 178.445 176.094 0.080 0.000 1.055 88 V CA 1.676 64.030 62.300 0.091 0.000 1.049 88 V CB -0.476 31.380 31.823 0.054 0.000 0.662 88 V HN 0.286 nan 8.190 nan 0.000 0.455 89 I N -0.087 120.498 120.570 0.025 0.000 2.127 89 I HA -0.297 3.872 4.170 -0.002 0.000 0.241 89 I C 2.767 178.891 176.117 0.012 0.000 1.075 89 I CA 2.127 63.424 61.300 -0.005 0.000 1.334 89 I CB -0.425 37.552 38.000 -0.039 0.000 1.040 89 I HN 0.225 nan 8.210 nan 0.000 0.405 90 R N 0.176 120.692 120.500 0.027 0.000 2.073 90 R HA -0.262 4.076 4.340 -0.002 0.000 0.234 90 R C 2.567 178.917 176.300 0.084 0.000 1.134 90 R CA 1.803 57.924 56.100 0.035 0.000 0.952 90 R CB -0.634 29.683 30.300 0.029 0.000 0.850 90 R HN 0.285 nan 8.270 nan 0.000 0.433 91 Y N 0.990 121.278 120.300 -0.020 0.000 2.165 91 Y HA -0.175 4.373 4.550 -0.002 0.000 0.286 91 Y C 2.261 178.160 175.900 -0.002 0.000 1.155 91 Y CA 1.918 60.011 58.100 -0.011 0.000 1.164 91 Y CB -0.461 37.994 38.460 -0.009 0.000 0.978 91 Y HN 0.099 nan 8.280 nan 0.000 0.513 92 S N 0.298 115.971 115.700 -0.046 0.000 2.382 92 S HA -0.180 4.289 4.470 -0.002 0.000 0.228 92 S C 2.107 176.643 174.600 -0.107 0.000 1.027 92 S CA 1.652 59.780 58.200 -0.120 0.000 0.991 92 S CB -0.458 62.726 63.200 -0.026 0.000 0.823 92 S HN 0.490 nan 8.310 nan 0.000 0.469 93 I N 1.282 121.817 120.570 -0.058 0.000 2.252 93 I HA -0.158 4.010 4.170 -0.002 0.000 0.245 93 I C 2.479 178.563 176.117 -0.056 0.000 1.102 93 I CA 1.189 62.465 61.300 -0.041 0.000 1.385 93 I CB -0.373 37.611 38.000 -0.026 0.000 1.064 93 I HN 0.290 nan 8.210 nan 0.000 0.414 94 E N 0.817 120.977 120.200 -0.067 0.000 2.110 94 E HA -0.190 4.158 4.350 -0.002 0.000 0.193 94 E C 1.956 178.485 176.600 -0.118 0.000 0.988 94 E CA 0.843 57.207 56.400 -0.061 0.000 0.804 94 E CB 0.103 29.800 29.700 -0.004 0.000 0.745 94 E HN 0.261 nan 8.360 nan 0.000 0.458 95 K N -0.598 119.658 120.400 -0.241 0.000 2.365 95 K HA -0.025 4.294 4.320 -0.002 0.000 0.199 95 K C 1.150 177.680 176.600 -0.117 0.000 1.045 95 K CA 0.902 57.038 56.287 -0.252 0.000 0.962 95 K CB 0.231 32.477 32.500 -0.423 0.000 0.759 95 K HN 0.302 nan 8.250 nan 0.000 0.469 96 G N 1.904 110.658 108.800 -0.076 0.000 2.165 96 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.226 96 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.226 96 G C 0.294 175.198 174.900 0.006 0.000 1.035 96 G CA 0.261 45.348 45.100 -0.022 0.000 0.744 96 G HN 0.209 nan 8.290 nan 0.000 0.501 97 V N -2.716 117.201 119.914 0.004 0.000 3.287 97 V HA 0.452 4.570 4.120 -0.002 0.000 0.306 97 V C 1.335 177.487 176.094 0.096 0.000 1.103 97 V CA 1.089 63.420 62.300 0.052 0.000 1.159 97 V CB 0.661 32.517 31.823 0.055 0.000 1.036 97 V HN 0.170 nan 8.190 nan 0.000 0.487 98 D N 1.535 122.028 120.400 0.155 0.000 2.234 98 D HA 0.426 5.064 4.640 -0.002 0.000 0.205 98 D C 0.614 177.054 176.300 0.233 0.000 0.962 98 D CA 1.719 55.838 54.000 0.198 0.000 0.855 98 D CB 0.138 41.078 40.800 0.234 0.000 0.951 98 D HN 1.098 nan 8.370 nan 0.000 0.500 99 A N -0.120 122.845 122.820 0.242 0.000 2.605 99 A HA 0.521 4.840 4.320 -0.002 0.000 0.294 99 A C -1.836 175.776 177.584 0.047 0.000 1.062 99 A CA -0.687 51.441 52.037 0.152 0.000 0.682 99 A CB 1.139 20.240 19.000 0.169 0.000 1.278 99 A HN -0.058 nan 8.150 nan 0.000 0.410 100 I N 2.020 122.560 120.570 -0.050 0.000 2.362 100 I HA 0.405 4.573 4.170 -0.002 0.000 0.289 100 I C -0.455 175.504 176.117 -0.264 0.000 0.994 100 I CA -0.446 60.777 61.300 -0.128 0.000 1.158 100 I CB 1.001 38.920 38.000 -0.134 0.000 1.315 100 I HN 0.509 nan 8.210 nan 0.000 0.451 101 I N 4.910 125.311 120.570 -0.281 0.000 2.321 101 I HA 0.180 4.349 4.170 -0.002 0.000 0.291 101 I C 0.628 176.409 176.117 -0.560 0.000 0.998 101 I CA -0.407 60.660 61.300 -0.389 0.000 1.227 101 I CB 1.183 39.033 38.000 -0.250 0.000 1.368 101 I HN 0.600 nan 8.210 nan 0.000 0.466 102 S N 5.771 120.913 115.700 -0.930 0.000 3.336 102 S HA -0.113 4.355 4.470 -0.002 0.000 0.362 102 S C -1.719 172.053 174.600 -1.380 0.000 0.941 102 S CA -0.196 57.019 58.200 -1.642 0.000 1.297 102 S CB -1.035 61.638 63.200 -0.878 0.000 0.915 102 S HN 0.624 nan 8.310 nan 0.000 0.527 103 P HA -0.097 nan 4.420 nan 0.000 0.221 103 P C 1.274 178.349 177.300 -0.374 0.000 1.145 103 P CA 1.293 64.066 63.100 -0.545 0.000 0.795 103 P CB -0.151 31.338 31.700 -0.351 0.000 0.775 104 W N -1.021 120.213 121.300 -0.110 0.000 2.465 104 W HA 0.086 4.745 4.660 -0.001 0.000 0.268 104 W C -0.000 176.517 176.519 -0.004 0.000 1.242 104 W CA -0.135 57.156 57.345 -0.090 0.000 1.248 104 W CB -1.867 27.602 29.460 0.016 0.000 1.118 104 W HN -0.374 nan 8.180 nan 0.000 0.587 105 V N 4.593 124.466 119.914 -0.069 0.000 2.540 105 V HA -0.112 4.006 4.120 -0.002 0.000 0.297 105 V C 0.849 176.968 176.094 0.042 0.000 1.024 105 V CA 0.613 62.947 62.300 0.056 0.000 1.105 105 V CB -0.236 31.553 31.823 -0.057 0.000 0.938 105 V HN 0.490 nan 8.190 nan 0.000 0.482 106 N N 2.555 121.317 118.700 0.102 0.000 2.909 106 N HA -0.166 4.573 4.740 -0.002 0.000 0.242 106 N C 0.261 175.808 175.510 0.061 0.000 0.975 106 N CA 1.166 54.262 53.050 0.076 0.000 0.921 106 N CB -0.501 38.007 38.487 0.035 0.000 1.112 106 N HN 0.762 nan 8.380 nan 0.000 0.581 107 R N 0.383 120.920 120.500 0.062 0.000 2.902 107 R HA 0.403 4.741 4.340 -0.002 0.000 0.258 107 R C 0.625 176.922 176.300 -0.005 0.000 1.071 107 R CA -0.696 55.397 56.100 -0.012 0.000 1.024 107 R CB 1.063 31.304 30.300 -0.100 0.000 1.184 107 R HN -0.049 nan 8.270 nan 0.000 0.492 108 K N 0.892 121.246 120.400 -0.076 0.000 2.498 108 K HA 0.097 4.416 4.320 -0.002 0.000 0.207 108 K C -0.944 175.424 176.600 -0.386 0.000 1.033 108 K CA 0.020 56.315 56.287 0.015 0.000 1.138 108 K CB 0.190 32.752 32.500 0.104 0.000 0.860 108 K HN 0.544 nan 8.250 nan 0.000 0.490 109 D N -2.999 116.819 120.400 -0.970 0.000 2.643 109 D HA 0.153 4.792 4.640 -0.002 0.000 0.283 109 D C -2.626 173.047 176.300 -1.045 0.000 1.242 109 D CA -1.875 51.502 54.000 -1.037 0.000 0.863 109 D CB 1.049 41.644 40.800 -0.340 0.000 1.382 109 D HN -0.357 nan 8.370 nan 0.000 0.444 110 P HA 0.104 nan 4.420 nan 0.000 0.228 110 P C 1.037 178.388 177.300 0.085 0.000 1.151 110 P CA 2.004 65.080 63.100 -0.040 0.000 0.770 110 P CB 0.067 31.812 31.700 0.074 0.000 0.786 111 G N -0.765 107.997 108.800 -0.063 0.000 2.148 111 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.254 111 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.254 111 G C 0.063 174.948 174.900 -0.026 0.000 0.981 111 G CA 0.193 45.261 45.100 -0.053 0.000 0.670 111 G HN 0.512 nan 8.290 nan 0.000 0.528 112 I N 0.115 120.691 120.570 0.010 0.000 2.842 112 I HA 0.582 4.751 4.170 -0.002 0.000 0.297 112 I C -1.407 174.734 176.117 0.040 0.000 1.380 112 I CA -0.645 60.666 61.300 0.019 0.000 1.018 112 I CB 1.869 39.898 38.000 0.049 0.000 1.311 112 I HN 0.201 nan 8.210 nan 0.000 0.439 113 D N 3.408 123.824 120.400 0.026 0.000 2.758 113 D HA 0.314 4.952 4.640 -0.002 0.000 0.279 113 D C 0.748 177.089 176.300 0.069 0.000 1.111 113 D CA -0.245 53.804 54.000 0.082 0.000 1.109 113 D CB 0.345 41.186 40.800 0.067 0.000 1.428 113 D HN 0.588 nan 8.370 nan 0.000 0.586 114 H N -0.735 118.338 119.070 0.005 0.000 2.423 114 H HA -0.028 4.528 4.556 -0.001 0.000 0.297 114 H C 1.553 176.709 175.328 -0.287 0.000 1.075 114 H CA 1.399 57.392 56.048 -0.093 0.000 1.342 114 H CB -0.892 28.900 29.762 0.051 0.000 1.395 114 H HN 0.181 nan 8.280 nan 0.000 0.530 115 V N 1.847 121.332 119.914 -0.716 0.000 2.270 115 V HA -0.211 3.908 4.120 -0.002 0.000 0.245 115 V C 3.163 179.083 176.094 -0.289 0.000 1.043 115 V CA 1.507 63.501 62.300 -0.509 0.000 1.014 115 V CB -0.695 30.858 31.823 -0.450 0.000 0.645 115 V HN 0.243 nan 8.190 nan 0.000 0.447 116 L N 0.163 121.263 121.223 -0.206 0.000 2.083 116 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 116 L C 2.764 179.567 176.870 -0.111 0.000 1.083 116 L CA 1.504 56.270 54.840 -0.124 0.000 0.752 116 L CB -0.848 41.164 42.059 -0.079 0.000 0.899 116 L HN 0.381 nan 8.230 nan 0.000 0.433 117 A N 0.399 123.147 122.820 -0.120 0.000 1.902 117 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 117 A C 2.315 179.809 177.584 -0.151 0.000 1.181 117 A CA 1.806 53.797 52.037 -0.076 0.000 0.623 117 A CB -0.338 18.677 19.000 0.025 0.000 0.818 117 A HN 0.316 nan 8.150 nan 0.000 0.443 118 K N -0.937 119.264 120.400 -0.332 0.000 2.057 118 K HA -0.085 4.234 4.320 -0.002 0.000 0.207 118 K C 1.861 178.382 176.600 -0.131 0.000 1.049 118 K CA 1.325 57.440 56.287 -0.287 0.000 0.931 118 K CB -0.327 31.954 32.500 -0.365 0.000 0.714 118 K HN 0.374 nan 8.250 nan 0.000 0.440 119 L N 0.950 122.101 121.223 -0.121 0.000 2.131 119 L HA -0.101 4.238 4.340 -0.002 0.000 0.210 119 L C 1.981 178.830 176.870 -0.035 0.000 1.092 119 L CA 1.579 56.377 54.840 -0.069 0.000 0.759 119 L CB -0.168 41.850 42.059 -0.068 0.000 0.903 119 L HN 0.210 nan 8.230 nan 0.000 0.435 120 M N -1.409 118.174 119.600 -0.030 0.000 2.132 120 M HA -0.153 4.325 4.480 -0.002 0.000 0.263 120 M C 2.071 178.389 176.300 0.029 0.000 1.065 120 M CA 1.877 57.179 55.300 0.004 0.000 1.122 120 M CB -0.364 32.242 32.600 0.012 0.000 1.365 120 M HN 0.329 nan 8.290 nan 0.000 0.411 121 V N -1.977 117.956 119.914 0.031 0.000 2.515 121 V HA -0.152 3.967 4.120 -0.002 0.000 0.250 121 V C 2.173 178.295 176.094 0.046 0.000 1.058 121 V CA 1.603 63.938 62.300 0.058 0.000 1.064 121 V CB -0.893 30.975 31.823 0.076 0.000 0.675 121 V HN 0.276 nan 8.190 nan 0.000 0.461 122 K N 0.924 121.337 120.400 0.021 0.000 2.031 122 K HA 0.023 4.341 4.320 -0.002 0.000 0.205 122 K C 1.896 178.508 176.600 0.020 0.000 1.049 122 K CA 1.178 57.475 56.287 0.017 0.000 0.939 122 K CB -0.200 32.299 32.500 -0.001 0.000 0.717 122 K HN 0.302 nan 8.250 nan 0.000 0.438 123 K N 1.460 121.870 120.400 0.016 0.000 2.476 123 K HA 0.109 4.427 4.320 -0.002 0.000 0.196 123 K C -0.396 176.225 176.600 0.034 0.000 1.025 123 K CA 0.022 56.319 56.287 0.017 0.000 1.138 123 K CB -0.206 32.296 32.500 0.002 0.000 0.860 123 K HN 0.222 nan 8.250 nan 0.000 0.515 124 N N 0.658 119.388 118.700 0.050 0.000 2.725 124 N HA -0.161 4.578 4.740 -0.002 0.000 0.251 124 N C -0.939 174.622 175.510 0.085 0.000 1.031 124 N CA 0.555 53.649 53.050 0.074 0.000 0.720 124 N CB -1.422 37.108 38.487 0.070 0.000 0.930 124 N HN -0.059 nan 8.380 nan 0.000 0.543 125 V N -0.049 119.911 119.914 0.077 0.000 2.459 125 V HA 0.749 4.868 4.120 -0.002 0.000 0.295 125 V C 0.721 176.875 176.094 0.100 0.000 1.029 125 V CA -0.892 61.458 62.300 0.083 0.000 0.874 125 V CB 1.877 33.727 31.823 0.046 0.000 0.985 125 V HN 0.393 nan 8.190 nan 0.000 0.438 126 A N 4.487 127.394 122.820 0.145 0.000 2.279 126 A HA 0.841 5.160 4.320 -0.002 0.000 0.303 126 A C -0.831 176.794 177.584 0.068 0.000 1.108 126 A CA -0.477 51.660 52.037 0.167 0.000 0.830 126 A CB 1.023 20.223 19.000 0.334 0.000 1.106 126 A HN 0.761 nan 8.150 nan 0.000 0.493 127 L N 1.340 122.554 121.223 -0.015 0.000 2.296 127 L HA 0.681 5.019 4.340 -0.002 0.000 0.286 127 L C 0.427 176.996 176.870 -0.502 0.000 1.023 127 L CA 0.074 54.799 54.840 -0.192 0.000 0.812 127 L CB 1.386 43.389 42.059 -0.094 0.000 1.223 127 L HN 0.709 nan 8.230 nan 0.000 0.421 128 G N 4.078 112.424 108.800 -0.757 0.000 2.335 128 G HA2 0.476 4.435 3.960 -0.002 0.000 0.316 128 G HA3 0.476 4.435 3.960 -0.002 0.000 0.316 128 G C -1.232 173.337 174.900 -0.552 0.000 1.129 128 G CA -0.300 44.089 45.100 -1.185 0.000 0.899 128 G HN 0.400 nan 8.290 nan 0.000 0.448 129 F N 2.534 122.313 119.950 -0.284 0.000 2.334 129 F HA 0.375 4.901 4.527 -0.002 0.000 0.367 129 F C 1.064 176.919 175.800 0.093 0.000 1.115 129 F CA -0.769 57.319 58.000 0.148 0.000 1.116 129 F CB 1.645 40.713 39.000 0.112 0.000 1.230 129 F HN 0.430 nan 8.300 nan 0.000 0.484 130 S N 3.366 119.228 115.700 0.270 0.000 2.541 130 S HA 0.413 4.882 4.470 -0.002 0.000 0.283 130 S C 0.518 175.243 174.600 0.207 0.000 1.196 130 S CA -0.825 57.486 58.200 0.184 0.000 1.062 130 S CB 1.775 65.031 63.200 0.092 0.000 1.009 130 S HN 0.652 nan 8.310 nan 0.000 0.502 131 L N 2.373 123.685 121.223 0.149 0.000 2.162 131 L HA 0.294 4.633 4.340 -0.002 0.000 0.205 131 L C 2.600 179.525 176.870 0.091 0.000 1.086 131 L CA 1.239 56.146 54.840 0.111 0.000 0.778 131 L CB -0.772 41.339 42.059 0.087 0.000 0.928 131 L HN 0.929 nan 8.230 nan 0.000 0.446 132 R N -0.032 120.531 120.500 0.105 0.000 2.134 132 R HA -0.209 4.130 4.340 -0.002 0.000 0.248 132 R C -0.464 175.906 176.300 0.116 0.000 1.143 132 R CA 2.495 58.664 56.100 0.115 0.000 0.957 132 R CB -1.496 28.900 30.300 0.160 0.000 0.867 132 R HN 0.335 nan 8.270 nan 0.000 0.441 133 P HA -0.159 nan 4.420 nan 0.000 0.217 133 P C 0.897 178.257 177.300 0.101 0.000 1.148 133 P CA 1.284 64.470 63.100 0.143 0.000 0.828 133 P CB -0.007 31.802 31.700 0.182 0.000 0.783 134 L N -1.958 119.303 121.223 0.064 0.000 2.156 134 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 134 L C 2.376 179.203 176.870 -0.071 0.000 1.095 134 L CA 0.854 55.698 54.840 0.007 0.000 0.770 134 L CB -0.779 41.282 42.059 0.003 0.000 0.914 134 L HN -0.025 nan 8.230 nan 0.000 0.439 135 L N -1.003 120.119 121.223 -0.169 0.000 1.989 135 L HA -0.231 4.108 4.340 -0.002 0.000 0.211 135 L C 1.475 178.019 176.870 -0.544 0.000 1.071 135 L CA 1.734 56.298 54.840 -0.459 0.000 0.749 135 L CB -0.503 41.061 42.059 -0.826 0.000 0.890 135 L HN 0.284 nan 8.230 nan 0.000 0.431 136 Y N -0.656 119.676 120.300 0.054 0.000 2.658 136 Y HA 0.188 4.737 4.550 -0.002 0.000 0.276 136 Y C 1.105 177.031 175.900 0.044 0.000 1.167 136 Y CA -0.753 57.373 58.100 0.044 0.000 1.230 136 Y CB -0.063 38.423 38.460 0.043 0.000 1.144 136 Y HN 0.042 nan 8.280 nan 0.000 0.529 137 S N -0.133 115.636 115.700 0.114 0.000 2.654 137 S HA 0.385 4.854 4.470 -0.002 0.000 0.283 137 S C -0.052 174.593 174.600 0.076 0.000 1.180 137 S CA -1.091 57.170 58.200 0.102 0.000 1.021 137 S CB 1.220 64.472 63.200 0.087 0.000 1.018 137 S HN 0.439 nan 8.310 nan 0.000 0.532 138 N N 0.508 119.259 118.700 0.085 0.000 2.317 138 N HA 0.313 5.051 4.740 -0.002 0.000 0.245 138 N C -2.269 173.282 175.510 0.069 0.000 1.294 138 N CA -1.597 51.500 53.050 0.078 0.000 0.924 138 N CB -0.801 37.741 38.487 0.092 0.000 1.186 138 N HN 0.205 nan 8.380 nan 0.000 0.495 139 P HA -0.176 nan 4.420 nan 0.000 0.215 139 P C 1.001 178.340 177.300 0.065 0.000 1.157 139 P CA 1.315 64.445 63.100 0.051 0.000 0.874 139 P CB -0.187 31.545 31.700 0.052 0.000 0.790 140 Y N 1.071 121.364 120.300 -0.011 0.000 2.145 140 Y HA -0.207 4.341 4.550 -0.002 0.000 0.286 140 Y C 2.107 177.992 175.900 -0.024 0.000 1.145 140 Y CA 1.701 59.791 58.100 -0.018 0.000 1.148 140 Y CB -0.713 37.745 38.460 -0.004 0.000 0.981 140 Y HN -0.006 nan 8.280 nan 0.000 0.507 141 E N -0.275 119.944 120.200 0.031 0.000 2.051 141 E HA -0.224 4.124 4.350 -0.002 0.000 0.192 141 E C 2.338 178.877 176.600 -0.103 0.000 0.991 141 E CA 1.293 57.670 56.400 -0.038 0.000 0.799 141 E CB -0.197 29.552 29.700 0.082 0.000 0.748 141 E HN 0.442 nan 8.360 nan 0.000 0.449 142 R N 0.422 120.884 120.500 -0.063 0.000 2.083 142 R HA -0.141 4.198 4.340 -0.002 0.000 0.237 142 R C 2.418 178.627 176.300 -0.152 0.000 1.137 142 R CA 1.211 57.265 56.100 -0.077 0.000 0.951 142 R CB -0.364 29.908 30.300 -0.048 0.000 0.851 142 R HN 0.134 nan 8.270 nan 0.000 0.434 143 A N 1.609 124.316 122.820 -0.188 0.000 1.883 143 A HA -0.198 4.120 4.320 -0.002 0.000 0.217 143 A C 1.802 179.165 177.584 -0.369 0.000 1.186 143 A CA 1.607 53.501 52.037 -0.238 0.000 0.624 143 A CB -0.529 18.340 19.000 -0.217 0.000 0.822 143 A HN 0.307 nan 8.150 nan 0.000 0.444 144 N N 0.042 118.441 118.700 -0.502 0.000 2.142 144 N HA -0.083 4.655 4.740 -0.002 0.000 0.186 144 N C 1.788 176.819 175.510 -0.799 0.000 1.023 144 N CA 1.378 53.974 53.050 -0.757 0.000 0.852 144 N CB -0.428 37.630 38.487 -0.714 0.000 0.998 144 N HN 0.483 nan 8.380 nan 0.000 0.424 145 L N 1.137 122.140 121.223 -0.365 0.000 2.012 145 L HA -0.158 4.180 4.340 -0.002 0.000 0.210 145 L C 2.403 179.096 176.870 -0.295 0.000 1.073 145 L CA 0.992 55.730 54.840 -0.170 0.000 0.748 145 L CB -0.495 41.560 42.059 -0.006 0.000 0.891 145 L HN 0.130 nan 8.230 nan 0.000 0.431 146 L N -0.693 120.369 121.223 -0.267 0.000 2.083 146 L HA -0.232 4.107 4.340 -0.002 0.000 0.209 146 L C 2.863 179.578 176.870 -0.258 0.000 1.083 146 L CA 1.161 55.862 54.840 -0.232 0.000 0.752 146 L CB -0.520 41.434 42.059 -0.175 0.000 0.899 146 L HN 0.294 nan 8.230 nan 0.000 0.433 147 R N 0.375 120.665 120.500 -0.350 0.000 2.070 147 R HA -0.191 4.148 4.340 -0.002 0.000 0.233 147 R C 2.389 178.587 176.300 -0.170 0.000 1.137 147 R CA 1.815 57.736 56.100 -0.299 0.000 0.945 147 R CB -0.429 29.608 30.300 -0.437 0.000 0.845 147 R HN 0.240 nan 8.270 nan 0.000 0.430 148 F N 0.482 120.317 119.950 -0.192 0.000 2.134 148 F HA -0.205 4.320 4.527 -0.003 0.000 0.299 148 F C 2.583 178.129 175.800 -0.424 0.000 1.097 148 F CA 0.793 58.657 58.000 -0.225 0.000 1.264 148 F CB -0.196 38.701 39.000 -0.172 0.000 1.001 148 F HN 0.042 nan 8.300 nan 0.000 0.479 149 M N -0.503 118.806 119.600 -0.485 0.000 2.159 149 M HA -0.235 4.244 4.480 -0.002 0.000 0.263 149 M C 2.230 178.484 176.300 -0.077 0.000 1.063 149 M CA 1.641 56.583 55.300 -0.596 0.000 1.110 149 M CB -0.458 31.846 32.600 -0.494 0.000 1.374 149 M HN 0.211 nan 8.290 nan 0.000 0.411 150 M N -0.285 119.282 119.600 -0.055 0.000 2.117 150 M HA -0.201 4.278 4.480 -0.002 0.000 0.262 150 M C 2.231 178.605 176.300 0.124 0.000 1.065 150 M CA 1.484 56.817 55.300 0.056 0.000 1.114 150 M CB -0.347 32.254 32.600 0.001 0.000 1.361 150 M HN 0.019 nan 8.290 nan 0.000 0.408 151 K N 0.867 121.316 120.400 0.082 0.000 2.025 151 K HA -0.015 4.304 4.320 -0.002 0.000 0.207 151 K C 1.810 178.480 176.600 0.117 0.000 1.049 151 K CA 1.777 58.120 56.287 0.093 0.000 0.933 151 K CB -0.563 32.004 32.500 0.111 0.000 0.714 151 K HN 0.227 nan 8.250 nan 0.000 0.438 152 A N 1.065 123.969 122.820 0.139 0.000 1.908 152 A HA -0.204 4.114 4.320 -0.002 0.000 0.218 152 A C 2.247 180.056 177.584 0.375 0.000 1.181 152 A CA 1.671 53.842 52.037 0.223 0.000 0.627 152 A CB -1.324 17.760 19.000 0.139 0.000 0.818 152 A HN 0.737 nan 8.150 nan 0.000 0.445 153 W N 0.732 122.189 121.300 0.261 0.000 2.335 153 W HA -0.247 4.410 4.660 -0.004 0.000 0.311 153 W C 1.833 178.383 176.519 0.052 0.000 1.213 153 W CA 2.156 59.566 57.345 0.109 0.000 1.274 153 W CB -0.213 29.178 29.460 -0.114 0.000 1.148 153 W HN 0.259 nan 8.180 nan 0.000 0.498 154 K N 0.716 120.943 120.400 -0.289 0.000 2.032 154 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 154 K C 2.180 178.570 176.600 -0.350 0.000 1.048 154 K CA 2.174 58.213 56.287 -0.413 0.000 0.927 154 K CB -1.039 31.378 32.500 -0.138 0.000 0.712 154 K HN 0.261 nan 8.250 nan 0.000 0.441 155 L N -0.544 120.605 121.223 -0.123 0.000 2.017 155 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 155 L C 2.205 179.067 176.870 -0.014 0.000 1.073 155 L CA 0.975 55.825 54.840 0.016 0.000 0.745 155 L CB -0.565 41.585 42.059 0.153 0.000 0.894 155 L HN -0.027 nan 8.230 nan 0.000 0.432 156 V N 0.090 119.976 119.914 -0.048 0.000 2.332 156 V HA -0.334 3.785 4.120 -0.002 0.000 0.248 156 V C 2.523 178.449 176.094 -0.280 0.000 1.055 156 V CA 2.185 64.454 62.300 -0.052 0.000 1.038 156 V CB -0.483 31.415 31.823 0.125 0.000 0.651 156 V HN 0.534 nan 8.190 nan 0.000 0.450 157 E N 0.336 120.107 120.200 -0.714 0.000 2.031 157 E HA -0.314 4.035 4.350 -0.002 0.000 0.193 157 E C 2.240 178.594 176.600 -0.409 0.000 0.994 157 E CA 1.723 57.667 56.400 -0.759 0.000 0.800 157 E CB -0.127 28.833 29.700 -1.233 0.000 0.752 157 E HN 0.448 nan 8.360 nan 0.000 0.447 158 K N 0.280 120.411 120.400 -0.447 0.000 2.020 158 K HA -0.204 4.114 4.320 -0.002 0.000 0.212 158 K C 1.501 177.805 176.600 -0.493 0.000 1.050 158 K CA 1.947 57.931 56.287 -0.505 0.000 0.929 158 K CB -0.648 31.422 32.500 -0.716 0.000 0.714 158 K HN 0.332 nan 8.250 nan 0.000 0.443 159 Y N 0.759 121.014 120.300 -0.074 0.000 2.461 159 Y HA 0.223 4.772 4.550 -0.001 0.000 0.277 159 Y C -0.160 175.735 175.900 -0.009 0.000 1.182 159 Y CA -0.111 57.973 58.100 -0.026 0.000 1.276 159 Y CB 0.143 38.599 38.460 -0.007 0.000 1.087 159 Y HN 0.017 nan 8.280 nan 0.000 0.519 160 K N -0.345 120.089 120.400 0.056 0.000 3.071 160 K HA -0.168 4.150 4.320 -0.002 0.000 0.265 160 K C -0.577 176.094 176.600 0.117 0.000 1.060 160 K CA 0.210 56.548 56.287 0.085 0.000 0.767 160 K CB -2.114 30.453 32.500 0.111 0.000 1.241 160 K HN 0.062 nan 8.250 nan 0.000 0.486 161 V N 1.286 121.254 119.914 0.090 0.000 2.637 161 V HA 0.051 4.169 4.120 -0.002 0.000 0.296 161 V C 1.232 177.345 176.094 0.032 0.000 1.046 161 V CA -0.176 62.177 62.300 0.089 0.000 1.066 161 V CB 0.896 32.774 31.823 0.092 0.000 0.968 161 V HN 0.244 nan 8.190 nan 0.000 0.483 162 R N 4.630 125.179 120.500 0.083 0.000 2.623 162 R HA 0.338 4.677 4.340 -0.002 0.000 0.271 162 R C 0.173 176.448 176.300 -0.041 0.000 1.043 162 R CA -0.096 56.024 56.100 0.033 0.000 1.083 162 R CB 0.310 30.771 30.300 0.267 0.000 0.974 162 R HN 0.740 nan 8.270 nan 0.000 0.436 163 R N 2.584 122.935 120.500 -0.248 0.000 2.739 163 R HA 0.415 4.753 4.340 -0.002 0.000 0.271 163 R C -1.551 174.846 176.300 0.162 0.000 1.010 163 R CA -0.946 55.157 56.100 0.005 0.000 0.897 163 R CB 1.007 31.367 30.300 0.099 0.000 1.236 163 R HN 0.565 nan 8.270 nan 0.000 0.466 164 F N -0.530 119.527 119.950 0.178 0.000 2.654 164 F HA 0.656 5.182 4.527 -0.002 0.000 0.308 164 F C -1.603 174.311 175.800 0.190 0.000 1.108 164 F CA -1.340 56.754 58.000 0.156 0.000 0.957 164 F CB 1.430 40.513 39.000 0.138 0.000 1.309 164 F HN 0.291 nan 8.300 nan 0.000 0.446 165 L N 2.113 123.518 121.223 0.303 0.000 2.309 165 L HA 0.777 5.115 4.340 -0.002 0.000 0.282 165 L C -0.040 177.004 176.870 0.289 0.000 1.036 165 L CA -0.510 54.454 54.840 0.207 0.000 0.806 165 L CB 1.943 44.057 42.059 0.091 0.000 1.220 165 L HN 0.966 nan 8.230 nan 0.000 0.429 166 T N -0.812 113.884 114.554 0.237 0.000 2.894 166 T HA 0.213 4.562 4.350 -0.002 0.000 0.309 166 T C 0.653 175.429 174.700 0.127 0.000 1.208 166 T CA 0.007 62.218 62.100 0.186 0.000 1.016 166 T CB 1.692 70.727 68.868 0.278 0.000 1.192 166 T HN 0.665 nan 8.240 nan 0.000 0.491 167 S N 1.577 117.325 115.700 0.079 0.000 2.470 167 S HA 0.099 4.568 4.470 -0.002 0.000 0.225 167 S C 1.107 175.765 174.600 0.096 0.000 1.006 167 S CA 0.926 59.183 58.200 0.095 0.000 0.934 167 S CB -0.429 62.831 63.200 0.099 0.000 0.778 167 S HN 1.185 nan 8.310 nan 0.000 0.517 168 S N 1.145 116.893 115.700 0.081 0.000 3.581 168 S HA -0.153 4.316 4.470 -0.002 0.000 0.354 168 S C 0.440 175.088 174.600 0.079 0.000 1.059 168 S CA 0.371 58.617 58.200 0.077 0.000 1.060 168 S CB -2.392 60.853 63.200 0.075 0.000 0.908 168 S HN 1.269 nan 8.310 nan 0.000 0.475 169 A N 0.297 123.163 122.820 0.076 0.000 2.546 169 A HA 0.223 4.541 4.320 -0.002 0.000 0.243 169 A C 1.050 178.677 177.584 0.071 0.000 1.063 169 A CA 0.374 52.467 52.037 0.093 0.000 0.757 169 A CB 0.171 19.221 19.000 0.083 0.000 0.991 169 A HN 0.650 nan 8.150 nan 0.000 0.503 170 Q N 0.588 120.445 119.800 0.094 0.000 2.281 170 Q HA 0.149 4.488 4.340 -0.002 0.000 0.215 170 Q C -0.296 175.743 176.000 0.066 0.000 0.867 170 Q CA 0.476 56.316 55.803 0.062 0.000 0.940 170 Q CB 0.719 29.492 28.738 0.059 0.000 1.111 170 Q HN 0.890 nan 8.270 nan 0.000 0.513 171 E N -0.269 119.990 120.200 0.099 0.000 2.413 171 E HA 0.094 4.443 4.350 -0.002 0.000 0.277 171 E C -0.344 176.281 176.600 0.043 0.000 0.958 171 E CA -0.333 56.123 56.400 0.093 0.000 0.779 171 E CB 1.360 31.181 29.700 0.202 0.000 1.278 171 E HN 0.002 nan 8.360 nan 0.000 0.456 172 K N 0.181 120.512 120.400 -0.114 0.000 2.152 172 K HA -0.144 4.175 4.320 -0.002 0.000 0.206 172 K C 1.054 177.537 176.600 -0.195 0.000 1.048 172 K CA 1.481 57.619 56.287 -0.249 0.000 0.933 172 K CB -0.110 32.104 32.500 -0.476 0.000 0.721 172 K HN 0.504 nan 8.250 nan 0.000 0.447 173 W N 2.173 123.533 121.300 0.100 0.000 2.611 173 W HA -0.059 4.599 4.660 -0.003 0.000 0.251 173 W C 1.038 177.665 176.519 0.179 0.000 1.265 173 W CA 0.326 57.755 57.345 0.140 0.000 1.295 173 W CB 0.046 29.596 29.460 0.150 0.000 1.129 173 W HN 0.145 nan 8.180 nan 0.000 0.630 174 D N -0.442 120.159 120.400 0.335 0.000 2.348 174 D HA 0.005 4.644 4.640 -0.002 0.000 0.211 174 D C 0.771 177.203 176.300 0.219 0.000 0.998 174 D CA 0.518 54.686 54.000 0.281 0.000 0.873 174 D CB -0.237 40.717 40.800 0.257 0.000 0.925 174 D HN -0.128 nan 8.370 nan 0.000 0.524 175 V N 1.941 121.983 119.914 0.215 0.000 2.775 175 V HA 0.216 4.335 4.120 -0.002 0.000 0.299 175 V C 0.626 176.972 176.094 0.420 0.000 1.062 175 V CA -0.142 62.319 62.300 0.270 0.000 1.063 175 V CB 1.155 33.104 31.823 0.210 0.000 0.994 175 V HN -0.007 nan 8.190 nan 0.000 0.483 176 R N 1.690 122.466 120.500 0.459 0.000 2.725 176 R HA 0.357 4.696 4.340 -0.002 0.000 0.277 176 R C -1.029 175.497 176.300 0.377 0.000 0.987 176 R CA -1.014 55.312 56.100 0.376 0.000 0.901 176 R CB 1.590 32.011 30.300 0.201 0.000 1.207 176 R HN 0.668 nan 8.270 nan 0.000 0.463 177 Y N 3.283 123.409 120.300 -0.291 0.000 2.702 177 Y HA 0.015 4.564 4.550 -0.002 0.000 0.336 177 Y C -1.292 174.382 175.900 -0.376 0.000 1.235 177 Y CA -0.766 56.936 58.100 -0.664 0.000 1.492 177 Y CB 0.478 38.355 38.460 -0.971 0.000 1.308 177 Y HN 0.448 nan 8.280 nan 0.000 0.589 178 P HA -0.271 nan 4.420 nan 0.000 0.215 178 P C 1.340 178.257 177.300 -0.639 0.000 1.163 178 P CA 2.274 64.827 63.100 -0.912 0.000 0.894 178 P CB 0.183 30.910 31.700 -1.621 0.000 0.791 179 R N -0.396 119.693 120.500 -0.685 0.000 2.237 179 R HA -0.087 4.251 4.340 -0.002 0.000 0.219 179 R C 1.599 177.797 176.300 -0.171 0.000 1.080 179 R CA 1.456 57.347 56.100 -0.348 0.000 0.995 179 R CB -1.193 28.977 30.300 -0.216 0.000 0.875 179 R HN 0.154 nan 8.270 nan 0.000 0.462 180 D N -0.523 119.805 120.400 -0.120 0.000 2.162 180 D HA -0.106 4.533 4.640 -0.002 0.000 0.205 180 D C 1.636 177.903 176.300 -0.056 0.000 0.964 180 D CA 0.653 54.614 54.000 -0.065 0.000 0.847 180 D CB -0.121 40.658 40.800 -0.035 0.000 0.988 180 D HN 0.129 nan 8.370 nan 0.000 0.480 181 L N 1.543 122.744 121.223 -0.038 0.000 2.081 181 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 181 L C 2.072 178.914 176.870 -0.047 0.000 1.080 181 L CA 1.084 55.928 54.840 0.006 0.000 0.754 181 L CB -0.477 41.638 42.059 0.094 0.000 0.893 181 L HN -0.014 nan 8.230 nan 0.000 0.433 182 I N -0.555 119.959 120.570 -0.095 0.000 2.208 182 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 182 I C 2.686 178.730 176.117 -0.123 0.000 1.097 182 I CA 1.756 62.987 61.300 -0.115 0.000 1.363 182 I CB -1.619 36.300 38.000 -0.135 0.000 1.051 182 I HN 0.516 nan 8.210 nan 0.000 0.413 183 S N 1.267 116.905 115.700 -0.104 0.000 2.419 183 S HA -0.196 4.272 4.470 -0.002 0.000 0.235 183 S C 2.042 176.574 174.600 -0.113 0.000 1.019 183 S CA 1.045 59.185 58.200 -0.101 0.000 0.982 183 S CB -0.949 62.204 63.200 -0.078 0.000 0.789 183 S HN 0.404 nan 8.310 nan 0.000 0.490 184 L N 2.647 123.809 121.223 -0.102 0.000 2.046 184 L HA 0.192 4.530 4.340 -0.002 0.000 0.208 184 L C 2.448 179.208 176.870 -0.183 0.000 1.077 184 L CA 2.093 56.869 54.840 -0.106 0.000 0.747 184 L CB -1.441 40.583 42.059 -0.058 0.000 0.896 184 L HN 0.340 nan 8.230 nan 0.000 0.432 185 G N -0.823 107.838 108.800 -0.231 0.000 2.440 185 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.218 185 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.218 185 G C 1.521 176.172 174.900 -0.415 0.000 1.154 185 G CA 1.150 46.013 45.100 -0.395 0.000 0.767 185 G HN 0.346 nan 8.290 nan 0.000 0.552 186 V N 0.527 120.273 119.914 -0.280 0.000 2.295 186 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 186 V C 3.036 179.009 176.094 -0.201 0.000 1.049 186 V CA 1.551 63.713 62.300 -0.230 0.000 1.024 186 V CB -0.484 31.248 31.823 -0.151 0.000 0.648 186 V HN 0.246 nan 8.190 nan 0.000 0.447 187 V N 1.009 120.821 119.914 -0.170 0.000 2.490 187 V HA -0.208 3.911 4.120 -0.002 0.000 0.250 187 V C 2.027 178.032 176.094 -0.148 0.000 1.061 187 V CA 2.239 64.458 62.300 -0.134 0.000 1.064 187 V CB -0.626 31.131 31.823 -0.110 0.000 0.670 187 V HN 0.732 nan 8.190 nan 0.000 0.461 188 I N -2.060 118.384 120.570 -0.209 0.000 3.735 188 I HA 0.465 4.634 4.170 -0.002 0.000 0.310 188 I C 1.334 177.336 176.117 -0.192 0.000 1.270 188 I CA 0.953 62.139 61.300 -0.190 0.000 1.207 188 I CB -0.127 37.746 38.000 -0.211 0.000 1.013 188 I HN 0.287 nan 8.210 nan 0.000 0.452 189 G N 1.013 109.664 108.800 -0.249 0.000 2.296 189 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.188 189 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.188 189 G C 0.156 174.880 174.900 -0.293 0.000 1.000 189 G CA -0.266 44.752 45.100 -0.136 0.000 0.672 189 G HN 0.288 nan 8.290 nan 0.000 0.483 190 M N 1.505 120.640 119.600 -0.774 0.000 2.241 190 M HA 0.418 4.897 4.480 -0.002 0.000 0.335 190 M C 0.360 176.491 176.300 -0.282 0.000 1.122 190 M CA -0.104 54.757 55.300 -0.732 0.000 1.164 190 M CB 0.551 32.533 32.600 -1.030 0.000 1.459 190 M HN 0.030 nan 8.290 nan 0.000 0.461 191 E N 1.449 121.574 120.200 -0.125 0.000 2.349 191 E HA 0.181 4.530 4.350 -0.002 0.000 0.262 191 E C 1.018 177.568 176.600 -0.084 0.000 1.088 191 E CA -0.140 56.226 56.400 -0.057 0.000 0.899 191 E CB 1.017 30.725 29.700 0.014 0.000 1.044 191 E HN 0.646 nan 8.360 nan 0.000 0.420 192 I N 1.925 122.458 120.570 -0.061 0.000 2.145 192 I HA -0.275 3.894 4.170 -0.002 0.000 0.244 192 I C -0.797 175.305 176.117 -0.025 0.000 1.075 192 I CA 1.486 62.753 61.300 -0.054 0.000 1.332 192 I CB -1.238 36.740 38.000 -0.036 0.000 1.033 192 I HN 0.395 nan 8.210 nan 0.000 0.410 193 P HA -0.183 nan 4.420 nan 0.000 0.215 193 P C 1.480 178.811 177.300 0.053 0.000 1.153 193 P CA 1.443 64.564 63.100 0.034 0.000 0.853 193 P CB -0.040 31.684 31.700 0.039 0.000 0.788 194 Q N -0.772 119.051 119.800 0.039 0.000 2.079 194 Q HA -0.103 4.235 4.340 -0.002 0.000 0.200 194 Q C 2.243 178.234 176.000 -0.015 0.000 0.974 194 Q CA 1.600 57.441 55.803 0.064 0.000 0.840 194 Q CB -0.713 28.063 28.738 0.064 0.000 0.898 194 Q HN 0.177 nan 8.270 nan 0.000 0.430 195 A N 1.503 124.253 122.820 -0.117 0.000 1.930 195 A HA -0.189 4.129 4.320 -0.002 0.000 0.217 195 A C 1.912 179.498 177.584 0.003 0.000 1.175 195 A CA 1.312 53.266 52.037 -0.138 0.000 0.627 195 A CB -0.242 18.646 19.000 -0.186 0.000 0.815 195 A HN 0.162 nan 8.150 nan 0.000 0.443 196 K N -0.264 120.166 120.400 0.050 0.000 2.057 196 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 196 K C 2.260 178.990 176.600 0.216 0.000 1.049 196 K CA 1.158 57.538 56.287 0.156 0.000 0.931 196 K CB -0.331 32.265 32.500 0.159 0.000 0.714 196 K HN 0.435 nan 8.250 nan 0.000 0.440 197 A N 1.018 123.948 122.820 0.184 0.000 2.019 197 A HA -0.119 4.200 4.320 -0.002 0.000 0.219 197 A C 2.076 179.880 177.584 0.366 0.000 1.164 197 A CA 1.572 53.747 52.037 0.230 0.000 0.644 197 A CB -0.374 18.769 19.000 0.239 0.000 0.805 197 A HN 0.158 nan 8.150 nan 0.000 0.449 198 S N -0.560 115.328 115.700 0.313 0.000 2.507 198 S HA -0.023 4.446 4.470 -0.002 0.000 0.235 198 S C 1.260 176.055 174.600 0.326 0.000 0.988 198 S CA 1.237 59.618 58.200 0.302 0.000 0.944 198 S CB -0.423 62.833 63.200 0.093 0.000 0.762 198 S HN 0.818 nan 8.310 nan 0.000 0.526 199 I N -1.638 119.118 120.570 0.311 0.000 3.817 199 I HA 0.425 4.593 4.170 -0.002 0.000 0.325 199 I C 0.644 177.002 176.117 0.401 0.000 1.550 199 I CA -0.222 61.291 61.300 0.355 0.000 1.100 199 I CB 0.493 38.705 38.000 0.353 0.000 1.216 199 I HN 0.178 nan 8.210 nan 0.000 0.481 200 S N -0.039 115.832 115.700 0.285 0.000 5.058 200 S HA 0.181 4.650 4.470 -0.002 0.000 0.145 200 S C 1.412 176.061 174.600 0.082 0.000 1.005 200 S CA 0.210 58.495 58.200 0.142 0.000 1.316 200 S CB -0.129 63.078 63.200 0.012 0.000 2.001 200 S HN 0.265 nan 8.310 nan 0.000 0.729 201 M N 0.750 120.374 119.600 0.041 0.000 2.073 201 M HA -0.127 4.352 4.480 -0.002 0.000 0.258 201 M C 2.015 178.275 176.300 -0.067 0.000 1.070 201 M CA 2.098 57.363 55.300 -0.058 0.000 1.103 201 M CB -0.452 32.061 32.600 -0.145 0.000 1.321 201 M HN 0.551 nan 8.290 nan 0.000 0.405 202 Y N -0.473 119.897 120.300 0.118 0.000 2.181 202 Y HA -0.150 4.398 4.550 -0.003 0.000 0.288 202 Y C -0.609 175.366 175.900 0.125 0.000 1.146 202 Y CA 1.773 59.959 58.100 0.145 0.000 1.164 202 Y CB -1.844 36.740 38.460 0.207 0.000 0.982 202 Y HN 0.319 nan 8.280 nan 0.000 0.515 203 P HA -0.181 nan 4.420 nan 0.000 0.215 203 P C 1.232 178.578 177.300 0.077 0.000 1.153 203 P CA 1.873 65.040 63.100 0.112 0.000 0.853 203 P CB 0.084 31.837 31.700 0.089 0.000 0.788 204 E N -0.592 119.647 120.200 0.066 0.000 2.049 204 E HA -0.190 4.159 4.350 -0.002 0.000 0.198 204 E C 1.925 178.547 176.600 0.036 0.000 1.007 204 E CA 1.275 57.694 56.400 0.031 0.000 0.809 204 E CB -0.834 28.867 29.700 0.002 0.000 0.749 204 E HN 0.008 nan 8.360 nan 0.000 0.450 205 I N 0.661 121.257 120.570 0.043 0.000 2.208 205 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 205 I C 2.349 178.519 176.117 0.088 0.000 1.097 205 I CA 1.369 62.702 61.300 0.055 0.000 1.363 205 I CB -1.055 36.981 38.000 0.061 0.000 1.051 205 I HN 0.241 nan 8.210 nan 0.000 0.413 206 I N 0.329 120.973 120.570 0.123 0.000 2.226 206 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 206 I C 2.393 178.556 176.117 0.077 0.000 1.100 206 I CA 1.226 62.599 61.300 0.121 0.000 1.374 206 I CB -0.325 37.756 38.000 0.134 0.000 1.057 206 I HN 0.153 nan 8.210 nan 0.000 0.413 207 L N 0.391 121.645 121.223 0.051 0.000 2.376 207 L HA -0.128 4.211 4.340 -0.002 0.000 0.219 207 L C 2.436 179.321 176.870 0.024 0.000 1.133 207 L CA 0.492 55.350 54.840 0.029 0.000 0.816 207 L CB -0.506 41.563 42.059 0.018 0.000 0.933 207 L HN 0.168 nan 8.230 nan 0.000 0.449 208 K N 1.230 121.648 120.400 0.030 0.000 2.034 208 K HA -0.265 4.054 4.320 -0.002 0.000 0.214 208 K C 2.211 178.823 176.600 0.020 0.000 1.051 208 K CA 1.685 57.985 56.287 0.022 0.000 0.931 208 K CB -0.275 32.242 32.500 0.027 0.000 0.715 208 K HN 0.040 nan 8.250 nan 0.000 0.446 209 R N 0.255 120.772 120.500 0.029 0.000 2.140 209 R HA -0.166 4.173 4.340 -0.002 0.000 0.250 209 R C 1.898 178.206 176.300 0.013 0.000 1.150 209 R CA 2.001 58.117 56.100 0.026 0.000 0.966 209 R CB -0.519 29.804 30.300 0.039 0.000 0.869 209 R HN 0.316 nan 8.270 nan 0.000 0.445 210 L N 1.195 122.421 121.223 0.005 0.000 2.700 210 L HA -0.054 4.284 4.340 -0.002 0.000 0.240 210 L C 1.525 178.385 176.870 -0.017 0.000 1.162 210 L CA 0.601 55.432 54.840 -0.015 0.000 0.874 210 L CB -1.143 40.897 42.059 -0.032 0.000 1.001 210 L HN 0.256 nan 8.230 nan 0.000 0.447 211 K N 0.000 120.396 120.400 -0.006 0.000 2.780 211 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 211 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 211 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543