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 1uul_1_B DATA FIRST_RESID 4 DATA SEQUENCE GEAEDLHPAP DFNETALMPN GTFKKVALTS YKGKWLVLFF YPMDFTFVCP DATA SEQUENCE TEICQFSDRV KEFSDIGCEV LACSMDSEYS HLAWTSIERK RGGLGQMNIP DATA SEQUENCE ILADKTKCIM KSYGVLKEED GVAYRGLFII DPKQNLRQIT VNDLPVGRDV DATA SEQUENCE DEALRLVKAF QFVEKHGEVC PANWKPGDKT MKPDPEKSKE YFGA 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 4 G C 0.000 174.866 174.900 -0.057 0.000 0.946 4 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 5 E N -0.307 119.845 120.200 -0.080 0.000 2.448 5 E HA 0.080 4.430 4.350 0.001 0.000 0.208 5 E C 1.234 177.754 176.600 -0.134 0.000 1.200 5 E CA 0.944 57.288 56.400 -0.095 0.000 0.963 5 E CB -0.184 29.452 29.700 -0.107 0.000 0.935 5 E HN 0.768 nan 8.360 nan 0.000 0.640 6 A N 1.581 124.306 122.820 -0.158 0.000 2.294 6 A HA 0.241 4.561 4.320 0.001 0.000 0.316 6 A C -0.152 177.430 177.584 -0.004 0.000 1.359 6 A CA -0.578 51.357 52.037 -0.170 0.000 0.956 6 A CB 0.352 19.164 19.000 -0.312 0.000 1.155 6 A HN 0.059 nan 8.150 nan 0.000 0.544 7 E N 1.913 122.139 120.200 0.043 0.000 2.207 7 E HA 0.262 4.613 4.350 0.001 0.000 0.270 7 E C -1.237 175.353 176.600 -0.018 0.000 0.927 7 E CA -1.031 55.397 56.400 0.046 0.000 0.799 7 E CB 1.572 31.349 29.700 0.129 0.000 1.172 7 E HN 0.584 nan 8.360 nan 0.000 0.404 8 D N 1.804 122.175 120.400 -0.048 0.000 2.414 8 D HA 0.038 4.678 4.640 0.001 0.000 0.242 8 D C 0.603 176.798 176.300 -0.176 0.000 1.129 8 D CA 0.118 54.089 54.000 -0.049 0.000 0.885 8 D CB 0.605 41.397 40.800 -0.013 0.000 1.198 8 D HN 0.284 nan 8.370 nan 0.000 0.437 9 L N 1.384 122.550 121.223 -0.095 0.000 4.291 9 L HA -0.277 4.063 4.340 0.001 0.000 0.413 9 L C -0.201 176.623 176.870 -0.077 0.000 1.162 9 L CA 1.269 56.053 54.840 -0.094 0.000 0.961 9 L CB -2.766 39.231 42.059 -0.103 0.000 2.095 9 L HN 0.674 nan 8.230 nan 0.000 0.838 10 H N -1.637 117.429 119.070 -0.007 0.000 2.731 10 H HA 0.480 5.036 4.556 0.001 0.000 0.368 10 H C -2.062 173.245 175.328 -0.035 0.000 1.168 10 H CA -2.414 53.621 56.048 -0.022 0.000 1.181 10 H CB 1.549 31.295 29.762 -0.027 0.000 1.743 10 H HN -0.153 nan 8.280 nan 0.000 0.547 11 P HA -0.034 nan 4.420 nan 0.000 0.262 11 P C -0.823 176.478 177.300 0.001 0.000 1.182 11 P CA 0.127 63.235 63.100 0.014 0.000 0.761 11 P CB 0.303 31.991 31.700 -0.019 0.000 0.795 12 A N 6.297 129.116 122.820 -0.002 0.000 2.483 12 A HA 0.302 4.623 4.320 0.001 0.000 0.238 12 A C -1.975 175.581 177.584 -0.046 0.000 1.070 12 A CA -0.979 51.053 52.037 -0.009 0.000 0.770 12 A CB -1.212 17.848 19.000 0.099 0.000 1.008 12 A HN 0.409 nan 8.150 nan 0.000 0.497 13 P HA 0.126 nan 4.420 nan 0.000 0.267 13 P C -0.692 176.659 177.300 0.085 0.000 1.209 13 P CA 0.130 63.154 63.100 -0.127 0.000 0.763 13 P CB 0.434 31.907 31.700 -0.379 0.000 0.816 14 D N 3.138 123.554 120.400 0.026 0.000 2.350 14 D HA 0.337 4.977 4.640 0.001 0.000 0.249 14 D C -0.789 175.560 176.300 0.082 0.000 1.119 14 D CA -0.094 53.886 54.000 -0.034 0.000 0.886 14 D CB 0.116 40.866 40.800 -0.083 0.000 1.195 14 D HN 0.201 nan 8.370 nan 0.000 0.437 15 F N 1.104 121.096 119.950 0.070 0.000 2.620 15 F HA 0.655 5.182 4.527 0.001 0.000 0.320 15 F C -0.889 174.933 175.800 0.037 0.000 1.069 15 F CA -1.359 56.676 58.000 0.058 0.000 0.953 15 F CB 1.358 40.397 39.000 0.065 0.000 1.322 15 F HN 0.232 nan 8.300 nan 0.000 0.479 16 N N 1.036 119.904 118.700 0.280 0.000 2.976 16 N HA 0.220 4.961 4.740 0.001 0.000 0.220 16 N C -1.922 173.677 175.510 0.148 0.000 1.428 16 N CA -0.060 53.089 53.050 0.165 0.000 0.748 16 N CB 0.612 39.131 38.487 0.053 0.000 1.484 16 N HN 0.691 nan 8.380 nan 0.000 0.578 17 E N 0.095 120.396 120.200 0.169 0.000 2.359 17 E HA 0.453 4.803 4.350 0.001 0.000 0.266 17 E C -0.496 176.131 176.600 0.044 0.000 0.920 17 E CA -0.547 55.899 56.400 0.076 0.000 0.788 17 E CB 1.501 31.224 29.700 0.039 0.000 1.279 17 E HN 0.336 nan 8.360 nan 0.000 0.438 18 T N 0.959 115.511 114.554 -0.003 0.000 2.928 18 T HA 0.458 4.808 4.350 0.001 0.000 0.305 18 T C -0.230 174.449 174.700 -0.035 0.000 1.035 18 T CA 0.121 62.201 62.100 -0.032 0.000 1.145 18 T CB 0.352 69.154 68.868 -0.111 0.000 0.963 18 T HN 0.449 nan 8.240 nan 0.000 0.545 19 A N 2.678 125.501 122.820 0.005 0.000 2.515 19 A HA 0.743 5.064 4.320 0.001 0.000 0.296 19 A C -1.212 176.440 177.584 0.114 0.000 1.094 19 A CA -0.824 51.234 52.037 0.036 0.000 0.718 19 A CB 1.287 20.308 19.000 0.036 0.000 1.307 19 A HN 0.691 nan 8.150 nan 0.000 0.408 20 L N 2.402 123.714 121.223 0.149 0.000 2.260 20 L HA 0.539 4.879 4.340 0.001 0.000 0.289 20 L C -0.296 176.646 176.870 0.120 0.000 1.057 20 L CA -0.261 54.721 54.840 0.236 0.000 0.811 20 L CB 0.432 42.648 42.059 0.263 0.000 1.184 20 L HN 0.659 nan 8.230 nan 0.000 0.429 21 M N 6.496 126.159 119.600 0.105 0.000 2.291 21 M HA 0.338 4.818 4.480 0.001 0.000 0.324 21 M C -1.274 175.041 176.300 0.026 0.000 1.148 21 M CA -2.402 52.928 55.300 0.050 0.000 1.104 21 M CB 0.226 32.850 32.600 0.040 0.000 1.483 21 M HN 0.315 nan 8.290 nan 0.000 0.467 22 P HA -0.181 nan 4.420 nan 0.000 0.216 22 P C 0.742 178.040 177.300 -0.003 0.000 1.154 22 P CA 1.559 64.661 63.100 0.005 0.000 0.865 22 P CB -0.141 31.564 31.700 0.009 0.000 0.789 23 N N -1.312 117.384 118.700 -0.006 0.000 2.571 23 N HA 0.003 4.743 4.740 0.001 0.000 0.189 23 N C 1.257 176.745 175.510 -0.036 0.000 1.154 23 N CA 1.208 54.247 53.050 -0.018 0.000 0.907 23 N CB -1.015 37.460 38.487 -0.019 0.000 0.977 23 N HN 0.266 nan 8.380 nan 0.000 0.449 24 G N -0.759 108.019 108.800 -0.036 0.000 2.176 24 G HA2 -0.279 3.682 3.960 0.001 0.000 0.232 24 G HA3 -0.279 3.682 3.960 0.001 0.000 0.232 24 G C 0.200 174.990 174.900 -0.184 0.000 0.986 24 G CA 0.451 45.508 45.100 -0.072 0.000 0.643 24 G HN 0.709 nan 8.290 nan 0.000 0.522 25 T N -0.957 113.508 114.554 -0.149 0.000 2.810 25 T HA 0.722 5.072 4.350 0.001 0.000 0.277 25 T C -0.269 174.373 174.700 -0.097 0.000 0.973 25 T CA -0.537 61.423 62.100 -0.232 0.000 0.949 25 T CB 1.504 70.310 68.868 -0.104 0.000 1.075 25 T HN 0.285 nan 8.240 nan 0.000 0.537 26 F N 0.727 120.650 119.950 -0.045 0.000 2.426 26 F HA 0.700 5.228 4.527 0.001 0.000 0.348 26 F C 0.413 176.195 175.800 -0.030 0.000 1.124 26 F CA -1.427 56.539 58.000 -0.056 0.000 1.008 26 F CB 1.490 40.431 39.000 -0.100 0.000 1.139 26 F HN 0.588 nan 8.300 nan 0.000 0.452 27 K N 2.634 123.137 120.400 0.172 0.000 2.502 27 K HA 0.384 4.705 4.320 0.001 0.000 0.257 27 K C -0.997 175.645 176.600 0.070 0.000 0.938 27 K CA -0.866 55.477 56.287 0.093 0.000 0.819 27 K CB 2.018 34.555 32.500 0.062 0.000 1.333 27 K HN 0.418 nan 8.250 nan 0.000 0.434 28 K N 2.108 122.539 120.400 0.052 0.000 2.322 28 K HA 0.232 4.553 4.320 0.001 0.000 0.283 28 K C -0.568 176.066 176.600 0.057 0.000 1.042 28 K CA -0.399 55.918 56.287 0.050 0.000 0.958 28 K CB 1.383 33.907 32.500 0.038 0.000 0.984 28 K HN 0.284 nan 8.250 nan 0.000 0.473 29 V N 2.019 121.990 119.914 0.096 0.000 2.495 29 V HA 0.489 4.610 4.120 0.001 0.000 0.298 29 V C -0.238 175.975 176.094 0.199 0.000 1.031 29 V CA -0.941 61.437 62.300 0.131 0.000 0.871 29 V CB 1.623 33.557 31.823 0.184 0.000 0.988 29 V HN 0.865 nan 8.190 nan 0.000 0.432 30 A N 3.316 126.188 122.820 0.087 0.000 2.350 30 A HA 0.697 5.018 4.320 0.001 0.000 0.324 30 A C 0.462 177.939 177.584 -0.179 0.000 1.118 30 A CA -0.538 51.472 52.037 -0.044 0.000 0.783 30 A CB 1.365 20.324 19.000 -0.068 0.000 1.236 30 A HN 0.882 nan 8.150 nan 0.000 0.457 31 L N 2.826 123.637 121.223 -0.686 0.000 2.081 31 L HA -0.159 4.181 4.340 0.001 0.000 0.212 31 L C 2.526 179.306 176.870 -0.150 0.000 1.080 31 L CA 3.215 57.684 54.840 -0.619 0.000 0.754 31 L CB -0.615 40.853 42.059 -0.985 0.000 0.893 31 L HN 0.890 nan 8.230 nan 0.000 0.433 32 T N -4.832 109.623 114.554 -0.166 0.000 2.977 32 T HA -0.123 4.228 4.350 0.001 0.000 0.271 32 T C 1.928 176.579 174.700 -0.082 0.000 1.105 32 T CA 1.261 63.303 62.100 -0.096 0.000 1.116 32 T CB -0.683 68.131 68.868 -0.091 0.000 0.878 32 T HN 0.330 nan 8.240 nan 0.000 0.509 33 S N 0.669 116.292 115.700 -0.128 0.000 2.447 33 S HA 0.036 4.506 4.470 0.001 0.000 0.233 33 S C 0.804 175.219 174.600 -0.308 0.000 1.006 33 S CA 0.546 58.599 58.200 -0.245 0.000 0.957 33 S CB -0.436 62.535 63.200 -0.382 0.000 0.773 33 S HN 0.772 nan 8.310 nan 0.000 0.507 34 Y N 1.082 121.354 120.300 -0.047 0.000 2.457 34 Y HA 0.315 4.865 4.550 0.001 0.000 0.263 34 Y C 0.761 176.636 175.900 -0.042 0.000 1.164 34 Y CA -0.477 57.610 58.100 -0.022 0.000 1.274 34 Y CB -0.082 38.378 38.460 0.000 0.000 1.097 34 Y HN 0.006 nan 8.280 nan 0.000 0.523 35 K N 0.738 121.164 120.400 0.045 0.000 2.511 35 K HA 0.191 4.512 4.320 0.001 0.000 0.280 35 K C 1.238 177.837 176.600 -0.002 0.000 1.008 35 K CA 1.370 57.656 56.287 -0.003 0.000 1.050 35 K CB -0.083 32.399 32.500 -0.030 0.000 0.889 35 K HN 0.518 nan 8.250 nan 0.000 0.484 36 G N 2.908 111.694 108.800 -0.023 0.000 2.232 36 G HA2 -0.186 3.775 3.960 0.001 0.000 0.226 36 G HA3 -0.186 3.775 3.960 0.001 0.000 0.226 36 G C -0.248 174.668 174.900 0.026 0.000 0.996 36 G CA 0.008 45.104 45.100 -0.007 0.000 0.626 36 G HN 0.545 nan 8.290 nan 0.000 0.509 37 K N -0.765 119.669 120.400 0.056 0.000 2.313 37 K HA 0.612 4.933 4.320 0.001 0.000 0.235 37 K C -0.696 175.953 176.600 0.083 0.000 1.035 37 K CA -0.966 55.407 56.287 0.144 0.000 0.868 37 K CB 1.015 33.650 32.500 0.224 0.000 1.232 37 K HN 0.119 nan 8.250 nan 0.000 0.459 38 W N 1.119 122.490 121.300 0.119 0.000 2.313 38 W HA 0.393 5.054 4.660 0.001 0.000 0.328 38 W C -0.120 176.447 176.519 0.080 0.000 1.197 38 W CA -0.322 57.083 57.345 0.099 0.000 1.235 38 W CB 0.515 30.049 29.460 0.124 0.000 1.158 38 W HN 0.214 nan 8.180 nan 0.000 0.578 39 L N 3.260 124.616 121.223 0.222 0.000 2.408 39 L HA 0.692 5.033 4.340 0.001 0.000 0.268 39 L C -1.475 175.432 176.870 0.061 0.000 0.986 39 L CA -0.985 53.873 54.840 0.031 0.000 0.820 39 L CB 1.902 43.839 42.059 -0.203 0.000 1.303 39 L HN 0.137 nan 8.230 nan 0.000 0.411 40 V N 5.862 125.764 119.914 -0.020 0.000 2.313 40 V HA 0.424 4.545 4.120 0.001 0.000 0.278 40 V C -0.489 175.524 176.094 -0.134 0.000 1.017 40 V CA -0.486 61.797 62.300 -0.028 0.000 0.823 40 V CB 1.242 33.014 31.823 -0.084 0.000 1.010 40 V HN 0.669 nan 8.190 nan 0.000 0.443 41 L N 7.882 129.058 121.223 -0.078 0.000 2.282 41 L HA 0.744 5.085 4.340 0.001 0.000 0.288 41 L C -0.706 176.084 176.870 -0.133 0.000 1.033 41 L CA -0.152 54.539 54.840 -0.248 0.000 0.807 41 L CB 0.936 42.824 42.059 -0.285 0.000 1.209 41 L HN 0.559 nan 8.230 nan 0.000 0.423 42 F N 3.401 123.089 119.950 -0.438 0.000 2.565 42 F HA 0.743 5.270 4.527 0.001 0.000 0.313 42 F C -1.557 174.034 175.800 -0.347 0.000 1.091 42 F CA -1.233 56.601 58.000 -0.276 0.000 0.915 42 F CB 0.951 39.778 39.000 -0.288 0.000 1.208 42 F HN 0.275 nan 8.300 nan 0.000 0.453 43 F N 3.203 123.215 119.950 0.103 0.000 2.425 43 F HA 0.639 5.167 4.527 0.001 0.000 0.331 43 F C -0.504 175.432 175.800 0.227 0.000 1.085 43 F CA -0.866 57.133 58.000 -0.001 0.000 1.028 43 F CB 1.688 40.705 39.000 0.028 0.000 1.177 43 F HN 0.637 nan 8.300 nan 0.000 0.487 44 Y N 0.584 121.025 120.300 0.236 0.000 2.588 44 Y HA 0.588 5.138 4.550 0.001 0.000 0.343 44 Y C -2.725 173.269 175.900 0.155 0.000 1.065 44 Y CA -2.877 55.360 58.100 0.229 0.000 1.038 44 Y CB 0.848 39.455 38.460 0.245 0.000 1.297 44 Y HN 0.208 nan 8.280 nan 0.000 0.467 45 P HA 0.035 nan 4.420 nan 0.000 0.213 45 P C -0.482 176.837 177.300 0.032 0.000 1.170 45 P CA 1.567 64.716 63.100 0.082 0.000 0.889 45 P CB 0.514 32.280 31.700 0.110 0.000 0.782 46 M N -1.184 118.502 119.600 0.143 0.000 2.322 46 M HA 0.229 4.709 4.480 0.001 0.000 0.285 46 M C -1.228 175.044 176.300 -0.047 0.000 1.119 46 M CA -0.816 54.500 55.300 0.028 0.000 0.953 46 M CB 2.612 35.183 32.600 -0.049 0.000 1.701 46 M HN -0.296 nan 8.290 nan 0.000 0.479 47 D N 1.519 121.799 120.400 -0.199 0.000 2.378 47 D HA 0.197 4.838 4.640 0.001 0.000 0.238 47 D C 0.179 175.759 176.300 -1.201 0.000 1.180 47 D CA 0.873 54.244 54.000 -1.048 0.000 0.895 47 D CB 0.271 40.589 40.800 -0.802 0.000 1.192 47 D HN 0.561 nan 8.370 nan 0.000 0.438 48 F N -2.400 116.234 119.950 -2.193 0.000 2.988 48 F HA -0.295 4.233 4.527 0.001 0.000 0.287 48 F C 1.387 176.829 175.800 -0.597 0.000 0.781 48 F CA 0.905 58.274 58.000 -1.053 0.000 1.221 48 F CB -2.536 36.073 39.000 -0.652 0.000 1.392 48 F HN 0.368 nan 8.300 nan 0.000 0.425 49 T N -3.513 110.744 114.554 -0.496 0.000 2.886 49 T HA 0.721 5.072 4.350 0.001 0.000 0.259 49 T C 0.876 175.143 174.700 -0.722 0.000 1.125 49 T CA 0.430 61.947 62.100 -0.973 0.000 0.988 49 T CB 0.519 68.933 68.868 -0.757 0.000 2.203 49 T HN -0.100 nan 8.240 nan 0.000 0.552 50 F N -0.818 119.236 119.950 0.174 0.000 2.495 50 F HA 0.401 4.929 4.527 0.001 0.000 0.271 50 F C 2.600 178.479 175.800 0.132 0.000 0.889 50 F CA -0.385 57.705 58.000 0.149 0.000 1.129 50 F CB -0.950 38.117 39.000 0.111 0.000 1.169 50 F HN 0.200 nan 8.300 nan 0.000 0.781 51 V N 0.414 120.522 119.914 0.322 0.000 2.343 51 V HA -0.293 3.828 4.120 0.001 0.000 0.247 51 V C 2.343 178.533 176.094 0.161 0.000 1.051 51 V CA 1.936 64.360 62.300 0.205 0.000 1.036 51 V CB -1.004 30.934 31.823 0.191 0.000 0.654 51 V HN 0.585 nan 8.190 nan 0.000 0.451 52 C N 0.314 119.719 119.300 0.175 0.000 2.398 52 C HA -0.105 4.355 4.460 0.001 0.000 0.276 52 C C 0.692 175.710 174.990 0.046 0.000 1.222 52 C CA 1.396 60.495 59.018 0.136 0.000 1.746 52 C CB -2.425 25.420 27.740 0.175 0.000 2.039 52 C HN 0.521 nan 8.230 nan 0.000 0.470 53 P HA -0.098 nan 4.420 nan 0.000 0.216 53 P C 1.690 178.934 177.300 -0.093 0.000 1.153 53 P CA 2.911 65.940 63.100 -0.119 0.000 0.844 53 P CB -0.552 31.115 31.700 -0.056 0.000 0.787 54 T N -1.977 112.569 114.554 -0.012 0.000 2.759 54 T HA -0.192 4.159 4.350 0.001 0.000 0.269 54 T C 1.768 176.436 174.700 -0.055 0.000 1.042 54 T CA 1.357 63.441 62.100 -0.026 0.000 1.140 54 T CB -0.975 67.898 68.868 0.009 0.000 0.864 54 T HN 0.205 nan 8.240 nan 0.000 0.455 55 E N 0.817 120.999 120.200 -0.030 0.000 2.016 55 E HA 0.037 4.387 4.350 0.001 0.000 0.190 55 E C 2.337 178.925 176.600 -0.020 0.000 0.985 55 E CA 1.209 57.579 56.400 -0.049 0.000 0.802 55 E CB -0.275 29.434 29.700 0.015 0.000 0.762 55 E HN 0.511 nan 8.360 nan 0.000 0.448 56 I N 1.011 121.593 120.570 0.021 0.000 2.118 56 I HA -0.372 3.798 4.170 0.001 0.000 0.241 56 I C 2.615 178.747 176.117 0.025 0.000 1.070 56 I CA 0.884 62.246 61.300 0.103 0.000 1.327 56 I CB -0.371 37.548 38.000 -0.134 0.000 1.034 56 I HN 0.274 nan 8.210 nan 0.000 0.405 57 C N 0.013 119.259 119.300 -0.089 0.000 2.413 57 C HA -0.181 4.280 4.460 0.001 0.000 0.276 57 C C 2.900 177.854 174.990 -0.060 0.000 1.236 57 C CA 0.756 59.718 59.018 -0.094 0.000 1.735 57 C CB -1.025 26.640 27.740 -0.126 0.000 2.031 57 C HN 0.519 nan 8.230 nan 0.000 0.474 58 Q N -0.338 119.405 119.800 -0.096 0.000 2.045 58 Q HA -0.186 4.155 4.340 0.001 0.000 0.206 58 Q C 2.019 177.938 176.000 -0.135 0.000 0.991 58 Q CA 1.860 57.572 55.803 -0.151 0.000 0.851 58 Q CB -0.587 27.994 28.738 -0.261 0.000 0.911 58 Q HN 0.703 nan 8.270 nan 0.000 0.418 59 F N 0.267 120.143 119.950 -0.124 0.000 2.202 59 F HA -0.185 4.343 4.527 0.001 0.000 0.301 59 F C 2.837 178.611 175.800 -0.044 0.000 1.082 59 F CA 1.350 59.274 58.000 -0.127 0.000 1.313 59 F CB -0.537 38.321 39.000 -0.237 0.000 1.024 59 F HN 0.038 nan 8.300 nan 0.000 0.495 60 S N -0.447 115.339 115.700 0.143 0.000 2.371 60 S HA -0.151 4.319 4.470 0.001 0.000 0.224 60 S C 1.844 176.478 174.600 0.057 0.000 1.029 60 S CA 1.430 59.678 58.200 0.081 0.000 0.978 60 S CB -0.318 62.894 63.200 0.021 0.000 0.833 60 S HN 0.258 nan 8.310 nan 0.000 0.466 61 D N 1.016 121.433 120.400 0.028 0.000 2.178 61 D HA -0.011 4.630 4.640 0.001 0.000 0.202 61 D C 1.556 177.886 176.300 0.050 0.000 0.974 61 D CA 0.907 54.919 54.000 0.019 0.000 0.841 61 D CB -0.152 40.641 40.800 -0.011 0.000 0.953 61 D HN 0.439 nan 8.370 nan 0.000 0.478 62 R N 0.298 120.850 120.500 0.086 0.000 2.466 62 R HA 0.127 4.467 4.340 0.001 0.000 0.279 62 R C 1.833 178.302 176.300 0.283 0.000 0.976 62 R CA -0.128 56.060 56.100 0.146 0.000 1.081 62 R CB 0.464 30.842 30.300 0.131 0.000 1.215 62 R HN 0.019 nan 8.270 nan 0.000 0.546 63 V N 0.492 120.541 119.914 0.224 0.000 2.250 63 V HA -0.366 3.755 4.120 0.001 0.000 0.253 63 V C 2.093 178.357 176.094 0.282 0.000 1.065 63 V CA 1.858 64.307 62.300 0.249 0.000 1.039 63 V CB -0.485 31.427 31.823 0.148 0.000 0.647 63 V HN 0.178 nan 8.190 nan 0.000 0.446 64 K N 0.216 120.723 120.400 0.179 0.000 2.152 64 K HA -0.176 4.144 4.320 0.001 0.000 0.206 64 K C 2.126 178.801 176.600 0.126 0.000 1.048 64 K CA 1.577 57.945 56.287 0.135 0.000 0.933 64 K CB -0.348 32.202 32.500 0.083 0.000 0.721 64 K HN 0.677 nan 8.250 nan 0.000 0.447 65 E N -1.107 119.163 120.200 0.116 0.000 2.204 65 E HA -0.179 4.171 4.350 0.001 0.000 0.195 65 E C 1.595 178.144 176.600 -0.086 0.000 0.990 65 E CA 1.028 57.416 56.400 -0.019 0.000 0.821 65 E CB -0.101 29.533 29.700 -0.109 0.000 0.750 65 E HN 0.303 nan 8.360 nan 0.000 0.477 66 F N 0.414 120.412 119.950 0.080 0.000 2.219 66 F HA -0.034 4.494 4.527 0.001 0.000 0.294 66 F C 2.631 178.492 175.800 0.101 0.000 1.086 66 F CA 0.650 58.710 58.000 0.100 0.000 1.330 66 F CB -0.068 39.015 39.000 0.138 0.000 1.047 66 F HN -0.153 nan 8.300 nan 0.000 0.495 67 S N -0.196 115.679 115.700 0.290 0.000 2.383 67 S HA -0.174 4.297 4.470 0.001 0.000 0.227 67 S C 1.456 176.142 174.600 0.143 0.000 1.026 67 S CA 1.327 59.649 58.200 0.203 0.000 0.981 67 S CB -0.362 62.937 63.200 0.165 0.000 0.818 67 S HN 0.310 nan 8.310 nan 0.000 0.472 68 D N 1.700 122.165 120.400 0.108 0.000 2.263 68 D HA -0.060 4.580 4.640 0.001 0.000 0.208 68 D C 1.377 177.721 176.300 0.074 0.000 0.971 68 D CA 0.772 54.816 54.000 0.074 0.000 0.867 68 D CB -0.190 40.637 40.800 0.045 0.000 0.929 68 D HN 0.597 nan 8.370 nan 0.000 0.492 69 I N -4.179 116.439 120.570 0.081 0.000 3.816 69 I HA 0.429 4.599 4.170 0.001 0.000 0.334 69 I C 0.772 176.964 176.117 0.125 0.000 1.551 69 I CA -0.130 61.215 61.300 0.075 0.000 1.153 69 I CB 0.172 38.184 38.000 0.021 0.000 1.197 69 I HN -0.067 nan 8.210 nan 0.000 0.439 70 G N 1.425 110.325 108.800 0.166 0.000 2.160 70 G HA2 -0.282 3.679 3.960 0.001 0.000 0.244 70 G HA3 -0.282 3.679 3.960 0.001 0.000 0.244 70 G C -0.115 174.973 174.900 0.313 0.000 1.022 70 G CA 0.069 45.305 45.100 0.226 0.000 0.741 70 G HN 0.640 nan 8.290 nan 0.000 0.508 71 C N 0.693 120.175 119.300 0.303 0.000 2.396 71 C HA 0.777 5.237 4.460 0.001 0.000 0.321 71 C C 0.118 175.296 174.990 0.313 0.000 1.233 71 C CA -0.944 58.294 59.018 0.368 0.000 1.440 71 C CB 1.251 29.239 27.740 0.412 0.000 2.110 71 C HN 0.442 nan 8.230 nan 0.000 0.473 72 E N 2.357 122.711 120.200 0.256 0.000 2.250 72 E HA 0.549 4.900 4.350 0.001 0.000 0.265 72 E C -0.486 176.130 176.600 0.028 0.000 1.033 72 E CA -0.284 56.229 56.400 0.189 0.000 0.888 72 E CB 1.970 31.866 29.700 0.327 0.000 1.151 72 E HN 0.781 nan 8.360 nan 0.000 0.412 73 V N 0.248 120.138 119.914 -0.039 0.000 2.789 73 V HA 0.693 4.813 4.120 0.001 0.000 0.311 73 V C -1.532 174.460 176.094 -0.171 0.000 1.073 73 V CA -0.862 61.327 62.300 -0.186 0.000 0.921 73 V CB 1.834 33.462 31.823 -0.326 0.000 1.009 73 V HN 0.434 nan 8.190 nan 0.000 0.426 74 L N 5.299 126.349 121.223 -0.289 0.000 2.470 74 L HA 0.989 5.329 4.340 0.001 0.000 0.268 74 L C -0.033 176.440 176.870 -0.663 0.000 0.964 74 L CA 0.139 54.763 54.840 -0.359 0.000 0.839 74 L CB 1.534 43.384 42.059 -0.348 0.000 1.276 74 L HN 1.238 nan 8.230 nan 0.000 0.403 75 A N 3.531 125.909 122.820 -0.736 0.000 2.269 75 A HA 0.882 5.203 4.320 0.001 0.000 0.319 75 A C -0.841 176.272 177.584 -0.785 0.000 1.110 75 A CA -0.251 51.092 52.037 -1.156 0.000 0.847 75 A CB 1.310 19.767 19.000 -0.905 0.000 1.161 75 A HN 1.090 nan 8.150 nan 0.000 0.497 76 C N 0.479 119.308 119.300 -0.785 0.000 3.113 76 C HA 0.783 5.244 4.460 0.001 0.000 0.376 76 C C -0.480 174.149 174.990 -0.602 0.000 1.077 76 C CA 0.418 59.038 59.018 -0.663 0.000 1.253 76 C CB 0.550 27.734 27.740 -0.926 0.000 1.637 76 C HN 1.897 nan 8.230 nan 0.000 0.535 77 S N 6.012 121.456 115.700 -0.427 0.000 2.625 77 S HA 0.418 4.889 4.470 0.001 0.000 0.271 77 S C 0.520 175.021 174.600 -0.166 0.000 1.161 77 S CA -0.178 57.754 58.200 -0.445 0.000 0.820 77 S CB 1.403 64.015 63.200 -0.979 0.000 1.137 77 S HN 1.216 nan 8.310 nan 0.000 0.470 78 M N 1.431 120.939 119.600 -0.153 0.000 2.279 78 M HA 0.017 4.497 4.480 0.001 0.000 0.264 78 M C -0.265 175.965 176.300 -0.116 0.000 1.062 78 M CA 1.431 56.667 55.300 -0.107 0.000 1.099 78 M CB -0.873 31.667 32.600 -0.099 0.000 1.394 78 M HN 0.679 nan 8.290 nan 0.000 0.426 79 D N 1.843 122.164 120.400 -0.132 0.000 2.360 79 D HA 0.065 4.705 4.640 0.001 0.000 0.242 79 D C 0.385 176.473 176.300 -0.353 0.000 1.184 79 D CA 0.316 54.194 54.000 -0.202 0.000 0.930 79 D CB 0.796 41.487 40.800 -0.181 0.000 1.161 79 D HN 0.346 nan 8.370 nan 0.000 0.447 80 S N -0.209 115.322 115.700 -0.281 0.000 2.624 80 S HA 0.035 4.505 4.470 0.001 0.000 0.263 80 S C 1.144 175.451 174.600 -0.488 0.000 1.287 80 S CA -0.476 57.559 58.200 -0.275 0.000 0.990 80 S CB 0.953 64.112 63.200 -0.069 0.000 0.950 80 S HN 0.445 nan 8.310 nan 0.000 0.561 81 E N 0.459 120.390 120.200 -0.447 0.000 2.070 81 E HA -0.227 4.124 4.350 0.001 0.000 0.197 81 E C 1.524 177.915 176.600 -0.348 0.000 1.004 81 E CA 1.783 57.837 56.400 -0.576 0.000 0.805 81 E CB -0.693 28.268 29.700 -1.230 0.000 0.744 81 E HN 0.814 nan 8.360 nan 0.000 0.451 82 Y N 1.234 121.448 120.300 -0.143 0.000 2.200 82 Y HA -0.156 4.394 4.550 0.001 0.000 0.290 82 Y C 2.893 178.873 175.900 0.133 0.000 1.137 82 Y CA 1.194 59.359 58.100 0.109 0.000 1.163 82 Y CB -0.428 38.081 38.460 0.083 0.000 0.988 82 Y HN -0.002 nan 8.280 nan 0.000 0.518 83 S N -0.949 114.865 115.700 0.189 0.000 2.359 83 S HA -0.217 4.253 4.470 0.001 0.000 0.224 83 S C 1.849 176.583 174.600 0.224 0.000 1.035 83 S CA 1.392 59.723 58.200 0.219 0.000 1.018 83 S CB -0.332 62.922 63.200 0.090 0.000 0.876 83 S HN 0.474 nan 8.310 nan 0.000 0.448 84 H N 0.779 119.932 119.070 0.138 0.000 2.290 84 H HA -0.074 4.483 4.556 0.001 0.000 0.298 84 H C 2.118 177.567 175.328 0.201 0.000 1.087 84 H CA 1.613 57.757 56.048 0.160 0.000 1.291 84 H CB -1.135 28.698 29.762 0.118 0.000 1.369 84 H HN 0.302 nan 8.280 nan 0.000 0.492 85 L N 0.832 122.264 121.223 0.349 0.000 2.013 85 L HA -0.158 4.183 4.340 0.001 0.000 0.212 85 L C 2.514 179.553 176.870 0.282 0.000 1.073 85 L CA 2.052 57.063 54.840 0.286 0.000 0.753 85 L CB -1.069 41.172 42.059 0.303 0.000 0.890 85 L HN 0.247 nan 8.230 nan 0.000 0.432 86 A N -1.407 121.620 122.820 0.345 0.000 1.908 86 A HA -0.296 4.024 4.320 0.001 0.000 0.218 86 A C 2.157 180.010 177.584 0.449 0.000 1.181 86 A CA 1.926 54.195 52.037 0.387 0.000 0.627 86 A CB -1.506 17.773 19.000 0.466 0.000 0.818 86 A HN 0.739 nan 8.150 nan 0.000 0.445 87 W N 0.643 122.013 121.300 0.117 0.000 2.402 87 W HA -0.076 4.584 4.660 0.001 0.000 0.286 87 W C 2.443 178.955 176.519 -0.012 0.000 1.221 87 W CA 1.603 58.886 57.345 -0.103 0.000 1.257 87 W CB -1.032 28.091 29.460 -0.560 0.000 1.120 87 W HN 0.292 nan 8.180 nan 0.000 0.551 88 T N -0.803 113.842 114.554 0.151 0.000 2.962 88 T HA -0.118 4.232 4.350 0.001 0.000 0.270 88 T C 1.915 176.636 174.700 0.035 0.000 1.088 88 T CA 1.851 63.957 62.100 0.009 0.000 1.127 88 T CB -0.148 68.749 68.868 0.048 0.000 0.883 88 T HN 0.001 nan 8.240 nan 0.000 0.493 89 S N 0.155 115.925 115.700 0.117 0.000 2.496 89 S HA 0.297 4.768 4.470 0.001 0.000 0.224 89 S C 0.632 175.295 174.600 0.105 0.000 0.996 89 S CA 0.018 58.281 58.200 0.106 0.000 0.927 89 S CB 0.078 63.360 63.200 0.137 0.000 0.774 89 S HN 0.433 nan 8.310 nan 0.000 0.524 90 I N 1.598 122.251 120.570 0.139 0.000 2.577 90 I HA 0.224 4.394 4.170 0.001 0.000 0.300 90 I C 0.366 176.516 176.117 0.055 0.000 0.990 90 I CA -0.606 60.774 61.300 0.134 0.000 1.283 90 I CB 0.794 38.938 38.000 0.240 0.000 1.411 90 I HN -0.057 nan 8.210 nan 0.000 0.515 91 E N 3.928 124.157 120.200 0.050 0.000 2.331 91 E HA 0.173 4.523 4.350 0.001 0.000 0.272 91 E C 0.875 177.478 176.600 0.004 0.000 1.036 91 E CA -0.027 56.381 56.400 0.014 0.000 0.864 91 E CB 0.989 30.701 29.700 0.019 0.000 1.035 91 E HN 0.343 nan 8.360 nan 0.000 0.408 92 R N 2.225 122.704 120.500 -0.034 0.000 2.134 92 R HA -0.251 4.089 4.340 0.001 0.000 0.248 92 R C 1.876 178.177 176.300 0.003 0.000 1.143 92 R CA 2.551 58.625 56.100 -0.044 0.000 0.957 92 R CB -0.154 30.113 30.300 -0.056 0.000 0.867 92 R HN 0.494 nan 8.270 nan 0.000 0.441 93 K N 0.512 120.920 120.400 0.013 0.000 2.520 93 K HA -0.149 4.172 4.320 0.001 0.000 0.197 93 K C 0.724 177.356 176.600 0.054 0.000 1.043 93 K CA 1.451 57.755 56.287 0.029 0.000 0.944 93 K CB 0.061 32.575 32.500 0.023 0.000 0.770 93 K HN 0.218 nan 8.250 nan 0.000 0.480 94 R N -0.189 120.352 120.500 0.069 0.000 2.577 94 R HA 0.217 4.558 4.340 0.001 0.000 0.344 94 R C 0.372 176.766 176.300 0.156 0.000 1.037 94 R CA 0.176 56.338 56.100 0.104 0.000 1.102 94 R CB 0.960 31.320 30.300 0.101 0.000 1.313 94 R HN 0.367 nan 8.270 nan 0.000 0.561 95 G N 0.617 109.503 108.800 0.144 0.000 2.157 95 G HA2 -0.249 3.711 3.960 0.001 0.000 0.248 95 G HA3 -0.249 3.711 3.960 0.001 0.000 0.248 95 G C 0.408 175.445 174.900 0.227 0.000 0.979 95 G CA -0.216 45.013 45.100 0.215 0.000 0.650 95 G HN 0.565 nan 8.290 nan 0.000 0.529 96 G N -1.297 107.550 108.800 0.078 0.000 2.563 96 G HA2 0.601 4.562 3.960 0.001 0.000 0.283 96 G HA3 0.601 4.562 3.960 0.001 0.000 0.283 96 G C 0.794 175.412 174.900 -0.470 0.000 1.309 96 G CA -0.173 44.854 45.100 -0.120 0.000 1.022 96 G HN 0.364 nan 8.290 nan 0.000 0.501 97 L N 0.105 120.924 121.223 -0.674 0.000 2.425 97 L HA 0.331 4.671 4.340 0.001 0.000 0.215 97 L C 1.910 178.601 176.870 -0.297 0.000 1.065 97 L CA 1.440 55.917 54.840 -0.606 0.000 0.842 97 L CB -1.055 40.544 42.059 -0.765 0.000 1.033 97 L HN 1.113 nan 8.230 nan 0.000 0.474 98 G N -0.395 108.286 108.800 -0.199 0.000 2.697 98 G HA2 -0.272 3.688 3.960 0.001 0.000 0.240 98 G HA3 -0.272 3.688 3.960 0.001 0.000 0.240 98 G C -0.133 174.709 174.900 -0.096 0.000 1.346 98 G CA -0.521 44.516 45.100 -0.105 0.000 0.887 98 G HN 0.153 nan 8.290 nan 0.000 0.569 99 Q N -0.119 119.645 119.800 -0.060 0.000 2.315 99 Q HA 0.242 4.582 4.340 0.001 0.000 0.289 99 Q C 0.599 176.563 176.000 -0.059 0.000 1.044 99 Q CA 0.464 56.239 55.803 -0.046 0.000 0.920 99 Q CB 0.514 29.236 28.738 -0.027 0.000 1.214 99 Q HN 0.466 nan 8.270 nan 0.000 0.392 100 M N 2.689 122.258 119.600 -0.052 0.000 2.472 100 M HA 0.226 4.706 4.480 0.001 0.000 0.331 100 M C 0.322 176.611 176.300 -0.018 0.000 1.170 100 M CA -0.119 55.152 55.300 -0.049 0.000 1.009 100 M CB 0.904 33.466 32.600 -0.064 0.000 1.672 100 M HN 0.517 nan 8.290 nan 0.000 0.453 101 N N 1.408 120.107 118.700 -0.003 0.000 2.230 101 N HA 0.262 5.002 4.740 0.001 0.000 0.202 101 N C -0.490 175.036 175.510 0.027 0.000 1.119 101 N CA -0.059 53.002 53.050 0.018 0.000 0.851 101 N CB 0.569 39.076 38.487 0.033 0.000 0.990 101 N HN 0.545 nan 8.380 nan 0.000 0.497 102 I N -3.233 117.344 120.570 0.012 0.000 2.730 102 I HA 0.655 4.826 4.170 0.001 0.000 0.298 102 I C -3.009 173.096 176.117 -0.021 0.000 1.089 102 I CA -2.804 58.501 61.300 0.007 0.000 1.041 102 I CB 2.143 40.149 38.000 0.010 0.000 1.235 102 I HN -0.330 nan 8.210 nan 0.000 0.423 103 P HA 0.436 nan 4.420 nan 0.000 0.274 103 P C -0.957 176.279 177.300 -0.107 0.000 1.231 103 P CA -0.090 62.994 63.100 -0.026 0.000 0.790 103 P CB 0.695 32.408 31.700 0.022 0.000 0.951 104 I N 2.192 122.696 120.570 -0.110 0.000 2.439 104 I HA 0.251 4.422 4.170 0.001 0.000 0.283 104 I C 0.037 176.077 176.117 -0.128 0.000 1.023 104 I CA -0.800 60.370 61.300 -0.216 0.000 1.100 104 I CB 0.931 38.720 38.000 -0.352 0.000 1.238 104 I HN 0.104 nan 8.210 nan 0.000 0.445 105 L N 5.083 126.194 121.223 -0.186 0.000 2.467 105 L HA 0.390 4.730 4.340 0.001 0.000 0.270 105 L C 0.738 177.616 176.870 0.015 0.000 1.205 105 L CA -0.003 54.765 54.840 -0.119 0.000 0.828 105 L CB 0.506 42.408 42.059 -0.261 0.000 1.101 105 L HN 0.710 nan 8.230 nan 0.000 0.479 106 A N 1.618 124.435 122.820 -0.005 0.000 2.508 106 A HA 0.321 4.641 4.320 0.001 0.000 0.336 106 A C -0.628 176.909 177.584 -0.078 0.000 1.360 106 A CA -0.630 51.383 52.037 -0.040 0.000 0.841 106 A CB -0.083 18.817 19.000 -0.167 0.000 1.136 106 A HN 0.677 nan 8.150 nan 0.000 0.489 107 D N 2.295 122.653 120.400 -0.072 0.000 2.522 107 D HA 0.115 4.756 4.640 0.001 0.000 0.218 107 D C 0.581 176.847 176.300 -0.058 0.000 1.149 107 D CA -0.300 53.667 54.000 -0.056 0.000 0.981 107 D CB 0.587 41.366 40.800 -0.034 0.000 1.041 107 D HN 0.463 nan 8.370 nan 0.000 0.518 108 K N 0.480 120.841 120.400 -0.065 0.000 2.211 108 K HA -0.120 4.201 4.320 0.001 0.000 0.204 108 K C 1.647 178.221 176.600 -0.044 0.000 1.047 108 K CA 1.679 57.929 56.287 -0.061 0.000 0.935 108 K CB 0.003 32.466 32.500 -0.062 0.000 0.728 108 K HN 0.513 nan 8.250 nan 0.000 0.452 109 T N -1.383 113.151 114.554 -0.032 0.000 3.014 109 T HA 0.056 4.406 4.350 0.001 0.000 0.263 109 T C 0.674 175.359 174.700 -0.025 0.000 1.078 109 T CA 0.256 62.343 62.100 -0.023 0.000 1.135 109 T CB -0.015 68.847 68.868 -0.011 0.000 0.895 109 T HN 0.154 nan 8.240 nan 0.000 0.480 110 K N -0.525 119.858 120.400 -0.028 0.000 3.512 110 K HA -0.229 4.091 4.320 0.001 0.000 0.309 110 K C 1.689 178.279 176.600 -0.017 0.000 1.350 110 K CA 0.556 56.825 56.287 -0.032 0.000 0.960 110 K CB -2.792 29.682 32.500 -0.043 0.000 1.290 110 K HN 0.724 nan 8.250 nan 0.000 0.454 111 C N -0.418 118.883 119.300 0.002 0.000 2.429 111 C HA -0.100 4.360 4.460 0.001 0.000 0.277 111 C C 2.367 177.387 174.990 0.050 0.000 1.262 111 C CA 1.000 60.030 59.018 0.020 0.000 1.733 111 C CB -1.070 26.688 27.740 0.031 0.000 2.010 111 C HN 0.405 nan 8.230 nan 0.000 0.483 112 I N 2.623 123.240 120.570 0.077 0.000 2.127 112 I HA -0.288 3.883 4.170 0.001 0.000 0.241 112 I C 3.025 179.215 176.117 0.121 0.000 1.075 112 I CA 2.522 63.915 61.300 0.156 0.000 1.334 112 I CB -0.497 37.556 38.000 0.089 0.000 1.040 112 I HN 0.429 nan 8.210 nan 0.000 0.405 113 M N 0.257 119.835 119.600 -0.037 0.000 2.279 113 M HA -0.198 4.282 4.480 0.001 0.000 0.264 113 M C 2.066 178.268 176.300 -0.163 0.000 1.062 113 M CA 1.826 56.935 55.300 -0.318 0.000 1.099 113 M CB -0.614 31.779 32.600 -0.345 0.000 1.394 113 M HN 0.055 nan 8.290 nan 0.000 0.426 114 K N 0.864 121.224 120.400 -0.066 0.000 2.025 114 K HA -0.029 4.291 4.320 0.001 0.000 0.207 114 K C 2.151 178.725 176.600 -0.043 0.000 1.049 114 K CA 1.828 58.088 56.287 -0.045 0.000 0.933 114 K CB -0.099 32.385 32.500 -0.028 0.000 0.714 114 K HN 0.361 nan 8.250 nan 0.000 0.438 115 S N 0.123 115.811 115.700 -0.019 0.000 2.383 115 S HA -0.148 4.323 4.470 0.001 0.000 0.229 115 S C 1.381 175.829 174.600 -0.254 0.000 1.030 115 S CA 1.296 59.441 58.200 -0.091 0.000 1.002 115 S CB -0.229 62.955 63.200 -0.026 0.000 0.829 115 S HN 0.290 nan 8.310 nan 0.000 0.467 116 Y N 0.968 121.134 120.300 -0.224 0.000 2.461 116 Y HA 0.302 4.852 4.550 0.001 0.000 0.277 116 Y C 1.659 177.468 175.900 -0.151 0.000 1.182 116 Y CA -0.231 57.659 58.100 -0.350 0.000 1.276 116 Y CB -0.394 37.655 38.460 -0.685 0.000 1.087 116 Y HN 0.307 nan 8.280 nan 0.000 0.519 117 G N 0.932 109.716 108.800 -0.027 0.000 2.323 117 G HA2 -0.263 3.697 3.960 0.001 0.000 0.292 117 G HA3 -0.263 3.697 3.960 0.001 0.000 0.292 117 G C 0.474 175.425 174.900 0.085 0.000 1.040 117 G CA 0.767 45.884 45.100 0.028 0.000 0.942 117 G HN 0.633 nan 8.290 nan 0.000 0.506 118 V N -2.873 117.052 119.914 0.018 0.000 3.159 118 V HA 0.574 4.694 4.120 0.001 0.000 0.333 118 V C 0.884 176.991 176.094 0.022 0.000 1.424 118 V CA -0.447 61.905 62.300 0.087 0.000 1.125 118 V CB 0.491 32.337 31.823 0.037 0.000 1.075 118 V HN 0.466 nan 8.190 nan 0.000 0.482 119 L N 3.000 124.200 121.223 -0.039 0.000 2.331 119 L HA 0.441 4.782 4.340 0.001 0.000 0.278 119 L C 0.458 177.268 176.870 -0.100 0.000 1.106 119 L CA -0.243 54.537 54.840 -0.099 0.000 0.824 119 L CB 1.362 43.372 42.059 -0.082 0.000 1.142 119 L HN 0.543 nan 8.230 nan 0.000 0.443 120 K N 4.088 124.322 120.400 -0.277 0.000 2.300 120 K HA 0.179 4.499 4.320 0.001 0.000 0.264 120 K C 0.391 176.908 176.600 -0.138 0.000 1.083 120 K CA -0.421 55.700 56.287 -0.275 0.000 0.958 120 K CB 1.110 33.167 32.500 -0.739 0.000 1.318 120 K HN 0.647 nan 8.250 nan 0.000 0.448 121 E N 2.089 122.254 120.200 -0.058 0.000 2.147 121 E HA -0.272 4.078 4.350 0.001 0.000 0.199 121 E C 1.348 177.924 176.600 -0.040 0.000 1.005 121 E CA 2.207 58.583 56.400 -0.040 0.000 0.810 121 E CB 0.210 29.901 29.700 -0.014 0.000 0.736 121 E HN 0.812 nan 8.360 nan 0.000 0.460 122 E N 0.282 120.462 120.200 -0.033 0.000 2.204 122 E HA -0.196 4.155 4.350 0.001 0.000 0.194 122 E C 0.812 177.390 176.600 -0.037 0.000 0.989 122 E CA 1.125 57.511 56.400 -0.023 0.000 0.824 122 E CB 0.075 29.771 29.700 -0.005 0.000 0.756 122 E HN 0.299 nan 8.360 nan 0.000 0.477 123 D N -0.210 120.152 120.400 -0.065 0.000 2.454 123 D HA 0.124 4.764 4.640 0.001 0.000 0.219 123 D C 1.080 177.337 176.300 -0.072 0.000 1.081 123 D CA 0.968 54.929 54.000 -0.065 0.000 0.867 123 D CB 1.099 41.852 40.800 -0.078 0.000 1.054 123 D HN 0.369 nan 8.370 nan 0.000 0.500 124 G N 1.466 110.214 108.800 -0.086 0.000 2.132 124 G HA2 -0.213 3.748 3.960 0.001 0.000 0.234 124 G HA3 -0.213 3.748 3.960 0.001 0.000 0.234 124 G C 0.401 175.243 174.900 -0.097 0.000 0.989 124 G CA 0.632 45.684 45.100 -0.080 0.000 0.676 124 G HN 0.461 nan 8.290 nan 0.000 0.522 125 V N -3.267 116.567 119.914 -0.133 0.000 3.155 125 V HA 1.010 5.130 4.120 0.001 0.000 0.313 125 V C 0.290 176.271 176.094 -0.188 0.000 1.162 125 V CA -0.535 61.682 62.300 -0.137 0.000 1.048 125 V CB 1.808 33.564 31.823 -0.111 0.000 1.092 125 V HN 1.803 nan 8.190 nan 0.000 0.447 126 A N 0.614 123.352 122.820 -0.136 0.000 2.306 126 A HA 0.758 5.078 4.320 0.001 0.000 0.314 126 A C -0.606 176.956 177.584 -0.037 0.000 1.164 126 A CA -0.615 51.353 52.037 -0.115 0.000 0.822 126 A CB 0.263 19.232 19.000 -0.052 0.000 1.130 126 A HN 0.885 nan 8.150 nan 0.000 0.496 127 Y N 0.442 120.763 120.300 0.035 0.000 2.258 127 Y HA 0.152 4.703 4.550 0.001 0.000 0.345 127 Y C 1.324 177.312 175.900 0.148 0.000 1.303 127 Y CA -0.029 58.119 58.100 0.081 0.000 1.537 127 Y CB 0.605 39.100 38.460 0.059 0.000 1.383 127 Y HN 0.591 nan 8.280 nan 0.000 0.606 128 R N 1.385 122.102 120.500 0.362 0.000 3.688 128 R HA 0.110 4.450 4.340 0.001 0.000 0.194 128 R C -0.066 176.393 176.300 0.266 0.000 1.677 128 R CA -0.266 56.020 56.100 0.311 0.000 1.351 128 R CB -0.717 29.731 30.300 0.247 0.000 1.338 128 R HN 0.640 nan 8.270 nan 0.000 0.731 129 G N 1.321 110.327 108.800 0.342 0.000 2.377 129 G HA2 0.455 4.416 3.960 0.001 0.000 0.299 129 G HA3 0.455 4.416 3.960 0.001 0.000 0.299 129 G C -1.031 174.023 174.900 0.257 0.000 1.150 129 G CA -0.518 44.730 45.100 0.246 0.000 0.847 129 G HN 0.368 nan 8.290 nan 0.000 0.501 130 L N 1.291 122.419 121.223 -0.158 0.000 2.408 130 L HA 0.833 5.173 4.340 0.001 0.000 0.268 130 L C -1.627 174.988 176.870 -0.425 0.000 0.986 130 L CA -0.915 53.891 54.840 -0.057 0.000 0.820 130 L CB 1.650 43.732 42.059 0.039 0.000 1.303 130 L HN 0.418 nan 8.230 nan 0.000 0.411 131 F N 4.750 124.788 119.950 0.147 0.000 2.565 131 F HA 0.555 5.082 4.527 0.001 0.000 0.313 131 F C -0.256 175.607 175.800 0.106 0.000 1.091 131 F CA -0.659 57.432 58.000 0.152 0.000 0.915 131 F CB 1.964 41.102 39.000 0.231 0.000 1.208 131 F HN 0.155 nan 8.300 nan 0.000 0.453 132 I N 4.996 125.717 120.570 0.252 0.000 2.328 132 I HA 0.333 4.504 4.170 0.001 0.000 0.287 132 I C -0.737 175.477 176.117 0.162 0.000 1.012 132 I CA -0.529 60.890 61.300 0.198 0.000 1.195 132 I CB 0.822 38.905 38.000 0.139 0.000 1.350 132 I HN 0.318 nan 8.210 nan 0.000 0.464 133 I N 5.136 125.793 120.570 0.145 0.000 2.428 133 I HA 0.270 4.440 4.170 0.001 0.000 0.296 133 I C 0.047 176.087 176.117 -0.128 0.000 0.985 133 I CA -0.446 60.870 61.300 0.027 0.000 1.260 133 I CB 1.385 39.401 38.000 0.027 0.000 1.389 133 I HN 0.534 nan 8.210 nan 0.000 0.484 134 D N 6.393 126.537 120.400 -0.427 0.000 2.437 134 D HA 0.360 5.000 4.640 0.001 0.000 0.259 134 D C -2.348 173.501 176.300 -0.751 0.000 1.118 134 D CA -2.085 51.227 54.000 -1.145 0.000 1.017 134 D CB 0.503 40.471 40.800 -1.386 0.000 1.120 134 D HN 0.101 nan 8.370 nan 0.000 0.541 135 P HA -0.126 nan 4.420 nan 0.000 0.220 135 P C 0.530 177.683 177.300 -0.246 0.000 1.144 135 P CA 1.586 64.430 63.100 -0.426 0.000 0.800 135 P CB 0.098 31.589 31.700 -0.347 0.000 0.772 136 K N -0.800 119.448 120.400 -0.254 0.000 2.404 136 K HA 0.089 4.409 4.320 0.001 0.000 0.194 136 K C 0.334 176.862 176.600 -0.120 0.000 1.023 136 K CA 0.073 56.272 56.287 -0.145 0.000 1.094 136 K CB 0.049 32.481 32.500 -0.113 0.000 0.841 136 K HN 0.027 nan 8.250 nan 0.000 0.523 137 Q N 0.165 119.877 119.800 -0.147 0.000 2.506 137 Q HA -0.165 4.176 4.340 0.001 0.000 0.268 137 Q C -1.012 174.945 176.000 -0.072 0.000 1.002 137 Q CA 0.463 56.207 55.803 -0.098 0.000 1.052 137 Q CB -1.871 26.826 28.738 -0.069 0.000 1.383 137 Q HN 0.361 nan 8.270 nan 0.000 0.537 138 N N 0.928 119.569 118.700 -0.099 0.000 2.456 138 N HA 0.413 5.153 4.740 0.001 0.000 0.296 138 N C -0.285 175.199 175.510 -0.043 0.000 1.102 138 N CA -0.721 52.299 53.050 -0.051 0.000 0.924 138 N CB 1.145 39.606 38.487 -0.044 0.000 1.186 138 N HN 0.092 nan 8.380 nan 0.000 0.492 139 L N 2.127 123.356 121.223 0.011 0.000 2.360 139 L HA 0.183 4.524 4.340 0.001 0.000 0.276 139 L C 1.084 177.961 176.870 0.011 0.000 1.121 139 L CA 0.670 55.543 54.840 0.056 0.000 0.845 139 L CB 0.144 42.264 42.059 0.102 0.000 1.143 139 L HN 0.511 nan 8.230 nan 0.000 0.452 140 R N 2.628 123.109 120.500 -0.031 0.000 2.521 140 R HA 0.284 4.624 4.340 0.001 0.000 0.289 140 R C -0.381 175.847 176.300 -0.119 0.000 0.936 140 R CA -0.208 55.801 56.100 -0.152 0.000 1.089 140 R CB 0.912 30.972 30.300 -0.402 0.000 1.348 140 R HN 0.566 nan 8.270 nan 0.000 0.536 141 Q N 1.040 120.845 119.800 0.010 0.000 2.327 141 Q HA 0.394 4.734 4.340 0.001 0.000 0.265 141 Q C -1.749 174.311 176.000 0.100 0.000 0.993 141 Q CA -0.294 55.568 55.803 0.097 0.000 0.885 141 Q CB 2.385 31.200 28.738 0.129 0.000 1.379 141 Q HN 0.103 nan 8.270 nan 0.000 0.408 142 I N 2.181 122.781 120.570 0.051 0.000 2.509 142 I HA 0.538 4.709 4.170 0.001 0.000 0.293 142 I C -0.569 175.452 176.117 -0.160 0.000 1.020 142 I CA -0.682 60.558 61.300 -0.100 0.000 1.088 142 I CB 2.489 40.518 38.000 0.050 0.000 1.267 142 I HN 0.454 nan 8.210 nan 0.000 0.430 143 T N 4.918 119.266 114.554 -0.343 0.000 3.031 143 T HA 0.475 4.825 4.350 0.001 0.000 0.305 143 T C -0.659 173.926 174.700 -0.192 0.000 0.985 143 T CA -0.498 61.495 62.100 -0.179 0.000 1.008 143 T CB 1.940 70.751 68.868 -0.093 0.000 1.005 143 T HN 0.225 nan 8.240 nan 0.000 0.444 144 V N 3.886 123.741 119.914 -0.098 0.000 2.525 144 V HA 0.491 4.611 4.120 0.001 0.000 0.299 144 V C -0.256 175.817 176.094 -0.036 0.000 1.034 144 V CA -0.970 61.301 62.300 -0.048 0.000 0.863 144 V CB 1.761 33.561 31.823 -0.038 0.000 0.999 144 V HN 0.831 nan 8.190 nan 0.000 0.423 145 N N 2.300 121.009 118.700 0.016 0.000 2.405 145 N HA 0.320 5.060 4.740 0.001 0.000 0.299 145 N C -0.924 174.601 175.510 0.026 0.000 1.075 145 N CA -0.797 52.265 53.050 0.019 0.000 0.884 145 N CB 1.872 40.395 38.487 0.061 0.000 1.194 145 N HN 0.724 nan 8.380 nan 0.000 0.491 146 D N 1.261 121.655 120.400 -0.011 0.000 2.362 146 D HA -0.001 4.640 4.640 0.001 0.000 0.238 146 D C 1.495 177.900 176.300 0.174 0.000 1.212 146 D CA -0.002 54.023 54.000 0.043 0.000 0.902 146 D CB 0.895 41.708 40.800 0.022 0.000 1.180 146 D HN 0.373 nan 8.370 nan 0.000 0.445 147 L N 2.063 123.447 121.223 0.269 0.000 2.043 147 L HA -0.139 4.201 4.340 0.001 0.000 0.212 147 L C -0.564 176.413 176.870 0.179 0.000 1.075 147 L CA 1.052 56.033 54.840 0.234 0.000 0.752 147 L CB -1.780 40.411 42.059 0.220 0.000 0.891 147 L HN 0.471 nan 8.230 nan 0.000 0.432 148 P HA -0.026 nan 4.420 nan 0.000 0.230 148 P C 0.160 177.522 177.300 0.104 0.000 1.158 148 P CA 0.873 64.047 63.100 0.122 0.000 0.769 148 P CB 0.109 31.865 31.700 0.095 0.000 0.807 149 V N 0.087 120.060 119.914 0.098 0.000 2.448 149 V HA 0.585 4.705 4.120 0.001 0.000 0.295 149 V C 0.917 177.061 176.094 0.082 0.000 1.025 149 V CA -0.844 61.501 62.300 0.076 0.000 0.859 149 V CB 1.314 33.169 31.823 0.054 0.000 0.988 149 V HN 0.012 nan 8.190 nan 0.000 0.431 150 G N 3.950 112.792 108.800 0.070 0.000 2.572 150 G HA2 0.497 4.457 3.960 0.001 0.000 0.261 150 G HA3 0.497 4.457 3.960 0.001 0.000 0.261 150 G C -0.126 174.799 174.900 0.042 0.000 1.197 150 G CA -0.500 44.639 45.100 0.065 0.000 0.870 150 G HN 0.647 nan 8.290 nan 0.000 0.548 151 R N -1.080 119.442 120.500 0.036 0.000 2.531 151 R HA 0.348 4.688 4.340 0.001 0.000 0.260 151 R C -0.885 175.398 176.300 -0.027 0.000 1.144 151 R CA -0.408 55.706 56.100 0.024 0.000 1.171 151 R CB 0.714 31.049 30.300 0.058 0.000 1.199 151 R HN 0.597 nan 8.270 nan 0.000 0.594 152 D N -0.529 119.855 120.400 -0.026 0.000 2.440 152 D HA 0.147 4.787 4.640 0.001 0.000 0.239 152 D C 0.590 176.830 176.300 -0.100 0.000 1.084 152 D CA -0.341 53.621 54.000 -0.064 0.000 0.843 152 D CB 1.488 42.271 40.800 -0.029 0.000 1.097 152 D HN 0.154 nan 8.370 nan 0.000 0.531 153 V N 3.683 123.453 119.914 -0.241 0.000 2.392 153 V HA -0.217 3.903 4.120 0.001 0.000 0.249 153 V C 1.592 177.647 176.094 -0.065 0.000 1.059 153 V CA 1.655 63.762 62.300 -0.321 0.000 1.051 153 V CB -0.357 31.158 31.823 -0.513 0.000 0.658 153 V HN 0.704 nan 8.190 nan 0.000 0.455 154 D N -0.301 120.054 120.400 -0.075 0.000 2.178 154 D HA -0.190 4.451 4.640 0.001 0.000 0.201 154 D C 2.160 178.456 176.300 -0.007 0.000 0.980 154 D CA 1.380 55.349 54.000 -0.052 0.000 0.842 154 D CB 0.047 40.806 40.800 -0.068 0.000 0.948 154 D HN 0.493 nan 8.370 nan 0.000 0.472 155 E N 1.295 121.505 120.200 0.017 0.000 2.107 155 E HA -0.057 4.294 4.350 0.001 0.000 0.191 155 E C 1.927 178.596 176.600 0.115 0.000 0.982 155 E CA 1.099 57.531 56.400 0.052 0.000 0.809 155 E CB -0.206 29.521 29.700 0.045 0.000 0.756 155 E HN 0.144 nan 8.360 nan 0.000 0.459 156 A N 0.855 123.781 122.820 0.176 0.000 1.902 156 A HA -0.126 4.195 4.320 0.001 0.000 0.217 156 A C 2.306 180.072 177.584 0.303 0.000 1.181 156 A CA 1.225 53.441 52.037 0.299 0.000 0.623 156 A CB -0.732 18.549 19.000 0.467 0.000 0.818 156 A HN 0.391 nan 8.150 nan 0.000 0.443 157 L N -0.930 120.403 121.223 0.183 0.000 1.994 157 L HA -0.201 4.140 4.340 0.001 0.000 0.208 157 L C 2.841 179.704 176.870 -0.012 0.000 1.071 157 L CA 2.044 56.833 54.840 -0.085 0.000 0.745 157 L CB -0.457 41.455 42.059 -0.245 0.000 0.892 157 L HN 0.514 nan 8.230 nan 0.000 0.431 158 R N -0.055 120.462 120.500 0.029 0.000 2.083 158 R HA -0.215 4.125 4.340 0.001 0.000 0.237 158 R C 2.343 178.730 176.300 0.146 0.000 1.137 158 R CA 1.585 57.732 56.100 0.079 0.000 0.951 158 R CB -0.276 30.060 30.300 0.060 0.000 0.851 158 R HN 0.347 nan 8.270 nan 0.000 0.434 159 L N -0.088 121.227 121.223 0.153 0.000 2.046 159 L HA -0.176 4.164 4.340 0.001 0.000 0.208 159 L C 2.478 179.495 176.870 0.245 0.000 1.077 159 L CA 0.977 55.941 54.840 0.207 0.000 0.747 159 L CB -0.364 41.863 42.059 0.281 0.000 0.896 159 L HN 0.079 nan 8.230 nan 0.000 0.432 160 V N -0.127 119.889 119.914 0.171 0.000 2.343 160 V HA -0.299 3.822 4.120 0.001 0.000 0.247 160 V C 2.501 178.521 176.094 -0.124 0.000 1.051 160 V CA 1.781 64.089 62.300 0.015 0.000 1.036 160 V CB -0.459 31.392 31.823 0.046 0.000 0.654 160 V HN 0.404 nan 8.190 nan 0.000 0.451 161 K N 0.031 120.423 120.400 -0.013 0.000 2.057 161 K HA -0.150 4.171 4.320 0.001 0.000 0.207 161 K C 2.313 178.928 176.600 0.024 0.000 1.049 161 K CA 1.476 57.792 56.287 0.049 0.000 0.931 161 K CB -0.450 32.155 32.500 0.175 0.000 0.714 161 K HN 0.476 nan 8.250 nan 0.000 0.440 162 A N 0.812 123.599 122.820 -0.055 0.000 1.883 162 A HA -0.171 4.150 4.320 0.001 0.000 0.217 162 A C 1.973 179.288 177.584 -0.448 0.000 1.186 162 A CA 1.425 53.128 52.037 -0.558 0.000 0.624 162 A CB -0.799 17.915 19.000 -0.477 0.000 0.822 162 A HN 0.233 nan 8.150 nan 0.000 0.444 163 F N -0.252 119.556 119.950 -0.236 0.000 2.234 163 F HA -0.144 4.383 4.527 0.001 0.000 0.299 163 F C 2.752 178.438 175.800 -0.190 0.000 1.087 163 F CA 1.674 59.565 58.000 -0.180 0.000 1.340 163 F CB -0.236 38.657 39.000 -0.178 0.000 1.031 163 F HN 0.273 nan 8.300 nan 0.000 0.500 164 Q N -0.817 118.867 119.800 -0.193 0.000 2.119 164 Q HA -0.207 4.133 4.340 0.001 0.000 0.201 164 Q C 2.117 178.162 176.000 0.075 0.000 0.972 164 Q CA 1.592 57.339 55.803 -0.092 0.000 0.847 164 Q CB -0.361 28.266 28.738 -0.185 0.000 0.903 164 Q HN 0.440 nan 8.270 nan 0.000 0.433 165 F N 0.112 119.977 119.950 -0.141 0.000 2.134 165 F HA -0.221 4.306 4.527 0.001 0.000 0.299 165 F C 1.982 177.718 175.800 -0.107 0.000 1.097 165 F CA 1.010 58.910 58.000 -0.167 0.000 1.264 165 F CB 0.002 38.739 39.000 -0.439 0.000 1.001 165 F HN -0.174 nan 8.300 nan 0.000 0.479 166 V N -0.193 119.748 119.914 0.044 0.000 2.358 166 V HA -0.274 3.846 4.120 0.001 0.000 0.246 166 V C 2.068 178.208 176.094 0.078 0.000 1.047 166 V CA 2.134 64.450 62.300 0.025 0.000 1.035 166 V CB -0.527 31.279 31.823 -0.029 0.000 0.658 166 V HN 0.251 nan 8.190 nan 0.000 0.452 167 E N -0.383 119.909 120.200 0.153 0.000 2.418 167 E HA -0.145 4.206 4.350 0.001 0.000 0.197 167 E C 2.128 178.791 176.600 0.105 0.000 1.026 167 E CA 0.709 57.215 56.400 0.177 0.000 0.862 167 E CB 0.016 29.904 29.700 0.313 0.000 0.799 167 E HN 0.484 nan 8.360 nan 0.000 0.518 168 K N -1.366 119.083 120.400 0.080 0.000 2.335 168 K HA 0.006 4.327 4.320 0.001 0.000 0.195 168 K C 0.592 177.085 176.600 -0.180 0.000 1.058 168 K CA 0.524 56.805 56.287 -0.009 0.000 0.988 168 K CB 0.298 32.821 32.500 0.038 0.000 0.880 168 K HN 0.190 nan 8.250 nan 0.000 0.513 169 H N -1.739 117.186 119.070 -0.241 0.000 2.986 169 H HA 0.272 4.828 4.556 0.001 0.000 0.267 169 H C 0.816 176.075 175.328 -0.116 0.000 1.072 169 H CA 0.452 56.365 56.048 -0.225 0.000 1.202 169 H CB 1.487 31.007 29.762 -0.403 0.000 1.535 169 H HN 0.385 nan 8.280 nan 0.000 0.522 170 G N 0.617 109.438 108.800 0.034 0.000 2.189 170 G HA2 -0.317 3.643 3.960 0.001 0.000 0.267 170 G HA3 -0.317 3.643 3.960 0.001 0.000 0.267 170 G C 0.175 175.093 174.900 0.030 0.000 0.975 170 G CA 0.429 45.545 45.100 0.027 0.000 0.644 170 G HN 0.449 nan 8.290 nan 0.000 0.537 171 E N -0.443 119.784 120.200 0.045 0.000 2.283 171 E HA 0.546 4.896 4.350 0.001 0.000 0.271 171 E C -0.145 176.458 176.600 0.004 0.000 1.031 171 E CA -0.742 55.685 56.400 0.045 0.000 0.868 171 E CB 2.364 32.130 29.700 0.110 0.000 1.094 171 E HN 0.057 nan 8.360 nan 0.000 0.401 172 V N 1.606 121.489 119.914 -0.051 0.000 2.617 172 V HA 0.113 4.233 4.120 0.001 0.000 0.298 172 V C -0.271 175.684 176.094 -0.231 0.000 1.048 172 V CA -0.602 61.618 62.300 -0.132 0.000 0.964 172 V CB 1.606 33.355 31.823 -0.122 0.000 1.004 172 V HN 0.835 nan 8.190 nan 0.000 0.466 173 C N 6.571 125.655 119.300 -0.360 0.000 2.265 173 C HA 0.469 4.929 4.460 0.001 0.000 0.332 173 C C -1.637 173.191 174.990 -0.271 0.000 1.248 173 C CA -1.103 57.604 59.018 -0.518 0.000 1.727 173 C CB 0.068 27.253 27.740 -0.926 0.000 2.348 173 C HN 0.736 nan 8.230 nan 0.000 0.519 174 P HA 0.238 nan 4.420 nan 0.000 0.274 174 P C -0.310 177.003 177.300 0.021 0.000 1.264 174 P CA -0.179 62.875 63.100 -0.077 0.000 0.795 174 P CB 0.427 32.115 31.700 -0.019 0.000 1.064 175 A N 1.412 124.252 122.820 0.034 0.000 2.511 175 A HA 0.130 4.450 4.320 0.001 0.000 0.242 175 A C 0.732 178.362 177.584 0.076 0.000 1.069 175 A CA 0.193 52.259 52.037 0.049 0.000 0.763 175 A CB -0.990 18.037 19.000 0.046 0.000 1.001 175 A HN 0.703 nan 8.150 nan 0.000 0.498 176 N N -1.001 117.739 118.700 0.067 0.000 2.909 176 N HA -0.185 4.555 4.740 0.001 0.000 0.242 176 N C -0.286 175.258 175.510 0.056 0.000 0.975 176 N CA 1.491 54.568 53.050 0.046 0.000 0.921 176 N CB -2.075 36.421 38.487 0.016 0.000 1.112 176 N HN 0.884 nan 8.380 nan 0.000 0.581 177 W N 3.098 124.339 121.300 -0.099 0.000 2.493 177 W HA -0.004 4.657 4.660 0.001 0.000 0.337 177 W C 0.431 176.858 176.519 -0.154 0.000 1.234 177 W CA 0.827 58.085 57.345 -0.145 0.000 1.286 177 W CB 0.383 29.722 29.460 -0.202 0.000 1.188 177 W HN -0.042 nan 8.180 nan 0.000 0.564 178 K N 7.174 126.960 120.400 -1.024 0.000 2.340 178 K HA 0.391 4.712 4.320 0.001 0.000 0.244 178 K C -2.429 173.052 176.600 -1.865 0.000 0.973 178 K CA -2.053 53.562 56.287 -1.119 0.000 0.828 178 K CB 1.488 33.654 32.500 -0.557 0.000 1.226 178 K HN 0.086 nan 8.250 nan 0.000 0.437 179 P HA -0.070 nan 4.420 nan 0.000 0.262 179 P C 0.569 177.501 177.300 -0.613 0.000 1.182 179 P CA 1.105 63.603 63.100 -1.002 0.000 0.761 179 P CB 0.333 31.776 31.700 -0.428 0.000 0.795 180 G N 1.936 110.483 108.800 -0.422 0.000 2.232 180 G HA2 -0.175 3.785 3.960 0.001 0.000 0.226 180 G HA3 -0.175 3.785 3.960 0.001 0.000 0.226 180 G C 0.029 174.790 174.900 -0.232 0.000 0.996 180 G CA -0.324 44.637 45.100 -0.232 0.000 0.626 180 G HN 0.486 nan 8.290 nan 0.000 0.509 181 D N 0.848 121.008 120.400 -0.401 0.000 2.360 181 D HA 0.420 5.061 4.640 0.001 0.000 0.242 181 D C 0.705 176.987 176.300 -0.029 0.000 1.184 181 D CA 0.016 53.865 54.000 -0.252 0.000 0.930 181 D CB 0.530 41.106 40.800 -0.372 0.000 1.161 181 D HN 0.225 nan 8.370 nan 0.000 0.447 182 K N 0.596 121.016 120.400 0.035 0.000 2.383 182 K HA 0.185 4.505 4.320 0.001 0.000 0.286 182 K C 0.200 176.963 176.600 0.273 0.000 1.051 182 K CA -0.071 56.285 56.287 0.116 0.000 0.974 182 K CB 0.358 32.859 32.500 0.002 0.000 0.968 182 K HN 0.492 nan 8.250 nan 0.000 0.475 183 T N 0.406 115.088 114.554 0.215 0.000 2.937 183 T HA 0.658 5.009 4.350 0.001 0.000 0.283 183 T C 0.016 174.783 174.700 0.112 0.000 1.012 183 T CA -1.055 61.120 62.100 0.126 0.000 0.997 183 T CB 1.349 70.254 68.868 0.062 0.000 1.136 183 T HN 0.656 nan 8.240 nan 0.000 0.551 184 M N -0.758 118.814 119.600 -0.046 0.000 2.704 184 M HA 0.646 5.126 4.480 0.001 0.000 0.284 184 M C -1.732 174.539 176.300 -0.049 0.000 1.275 184 M CA -1.118 54.144 55.300 -0.063 0.000 0.811 184 M CB 2.230 34.669 32.600 -0.268 0.000 1.741 184 M HN 0.315 nan 8.290 nan 0.000 0.458 185 K N 1.534 121.921 120.400 -0.023 0.000 2.156 185 K HA 0.430 4.751 4.320 0.001 0.000 0.271 185 K C -2.341 174.254 176.600 -0.008 0.000 0.995 185 K CA -1.535 54.750 56.287 -0.003 0.000 0.890 185 K CB 1.470 33.982 32.500 0.020 0.000 1.073 185 K HN 0.401 nan 8.250 nan 0.000 0.454 186 P HA -0.032 nan 4.420 nan 0.000 0.277 186 P C -0.711 176.601 177.300 0.020 0.000 1.617 186 P CA 0.545 63.647 63.100 0.003 0.000 0.829 186 P CB -0.097 31.603 31.700 0.001 0.000 1.774 187 D N -0.709 119.709 120.400 0.031 0.000 2.738 187 D HA 0.199 4.840 4.640 0.001 0.000 0.237 187 D C -2.182 174.153 176.300 0.057 0.000 1.123 187 D CA -2.438 51.584 54.000 0.038 0.000 0.856 187 D CB 2.663 43.482 40.800 0.032 0.000 1.552 187 D HN -0.250 nan 8.370 nan 0.000 0.480 188 P HA -0.175 nan 4.420 nan 0.000 0.213 188 P C 1.194 178.545 177.300 0.084 0.000 1.176 188 P CA 1.188 64.329 63.100 0.068 0.000 0.919 188 P CB 0.362 32.089 31.700 0.045 0.000 0.791 189 E N 0.036 120.275 120.200 0.064 0.000 2.000 189 E HA -0.232 4.119 4.350 0.001 0.000 0.199 189 E C 1.944 178.589 176.600 0.074 0.000 1.011 189 E CA 1.412 57.851 56.400 0.064 0.000 0.836 189 E CB -0.548 29.179 29.700 0.046 0.000 0.778 189 E HN 0.030 nan 8.360 nan 0.000 0.462 190 K N 0.358 120.794 120.400 0.059 0.000 2.520 190 K HA -0.115 4.206 4.320 0.001 0.000 0.198 190 K C 1.713 178.349 176.600 0.060 0.000 1.045 190 K CA 1.273 57.592 56.287 0.053 0.000 0.934 190 K CB -0.040 32.484 32.500 0.040 0.000 0.766 190 K HN 0.093 nan 8.250 nan 0.000 0.483 191 S N -1.083 114.669 115.700 0.087 0.000 2.535 191 S HA 0.123 4.594 4.470 0.001 0.000 0.214 191 S C 1.221 175.917 174.600 0.159 0.000 0.980 191 S CA -0.350 57.902 58.200 0.086 0.000 0.907 191 S CB 0.283 63.562 63.200 0.131 0.000 0.790 191 S HN 0.074 nan 8.310 nan 0.000 0.510 192 K N 2.257 122.773 120.400 0.193 0.000 2.280 192 K HA -0.043 4.277 4.320 0.001 0.000 0.202 192 K C 1.568 178.265 176.600 0.161 0.000 1.047 192 K CA 1.245 57.672 56.287 0.234 0.000 0.942 192 K CB -0.362 32.229 32.500 0.151 0.000 0.739 192 K HN 0.743 nan 8.250 nan 0.000 0.457 193 E N -0.998 119.256 120.200 0.090 0.000 2.347 193 E HA -0.163 4.187 4.350 0.001 0.000 0.196 193 E C 1.622 178.227 176.600 0.007 0.000 1.008 193 E CA 0.583 57.011 56.400 0.047 0.000 0.852 193 E CB -0.203 29.520 29.700 0.037 0.000 0.783 193 E HN 0.400 nan 8.360 nan 0.000 0.505 194 Y N -0.105 120.079 120.300 -0.193 0.000 2.397 194 Y HA -0.001 4.550 4.550 0.001 0.000 0.292 194 Y C 1.314 177.008 175.900 -0.343 0.000 1.115 194 Y CA 0.623 58.518 58.100 -0.342 0.000 1.208 194 Y CB 0.208 38.317 38.460 -0.584 0.000 1.046 194 Y HN -0.132 nan 8.280 nan 0.000 0.552 195 F N 0.569 120.655 119.950 0.226 0.000 2.748 195 F HA 0.197 4.725 4.527 0.001 0.000 0.299 195 F C 1.830 177.642 175.800 0.021 0.000 1.154 195 F CA 0.545 58.631 58.000 0.144 0.000 1.446 195 F CB -0.676 38.413 39.000 0.150 0.000 1.112 195 F HN 0.052 nan 8.300 nan 0.000 0.584 196 G N 0.632 109.487 108.800 0.091 0.000 3.101 196 G HA2 0.482 4.443 3.960 0.001 0.000 0.272 196 G HA3 0.482 4.443 3.960 0.001 0.000 0.272 196 G C -0.019 174.848 174.900 -0.056 0.000 0.801 196 G CA 0.598 45.714 45.100 0.027 0.000 1.978 196 G HN 0.531 nan 8.290 nan 0.000 0.591 197 A N 0.000 122.791 122.820 -0.049 0.000 2.254 197 A HA 0.000 4.320 4.320 0.001 0.000 0.244 197 A CA 0.000 51.975 52.037 -0.104 0.000 0.836 197 A CB 0.000 18.906 19.000 -0.156 0.000 0.831 197 A HN 0.000 nan 8.150 nan 0.000 0.486