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 1s6z_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.018 0.000 1.055 2 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 2 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 3 K N 0.837 121.223 120.400 -0.023 0.000 1.981 3 K HA -0.188 4.131 4.320 -0.002 0.000 0.228 3 K C 1.972 178.568 176.600 -0.006 0.000 1.050 3 K CA 2.623 58.895 56.287 -0.025 0.000 1.001 3 K CB -1.566 30.918 32.500 -0.027 0.000 0.738 3 K HN 0.859 nan 8.250 nan 0.000 0.447 4 G N 0.852 109.662 108.800 0.016 0.000 2.529 4 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.219 4 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.219 4 G C 1.479 176.489 174.900 0.184 0.000 1.177 4 G CA 1.364 46.521 45.100 0.095 0.000 0.773 4 G HN 0.728 nan 8.290 nan 0.000 0.573 5 E N 0.887 121.147 120.200 0.099 0.000 2.097 5 E HA -0.255 4.094 4.350 -0.002 0.000 0.196 5 E C 2.403 179.091 176.600 0.146 0.000 1.000 5 E CA 1.697 58.167 56.400 0.116 0.000 0.804 5 E CB -0.117 29.596 29.700 0.022 0.000 0.740 5 E HN 0.691 nan 8.360 nan 0.000 0.454 6 E N 0.268 120.505 120.200 0.062 0.000 2.409 6 E HA -0.140 4.209 4.350 -0.002 0.000 0.198 6 E C 1.776 178.361 176.600 -0.024 0.000 1.024 6 E CA 0.744 57.156 56.400 0.019 0.000 0.861 6 E CB -0.394 29.295 29.700 -0.018 0.000 0.788 6 E HN 0.366 nan 8.360 nan 0.000 0.521 7 L N -0.641 120.546 121.223 -0.060 0.000 2.552 7 L HA 0.123 4.462 4.340 -0.002 0.000 0.227 7 L C 0.731 177.345 176.870 -0.426 0.000 1.146 7 L CA 0.404 55.045 54.840 -0.332 0.000 0.858 7 L CB -0.072 41.629 42.059 -0.597 0.000 0.969 7 L HN 0.121 nan 8.230 nan 0.000 0.451 8 F N -1.825 118.151 119.950 0.043 0.000 2.683 8 F HA 0.066 4.592 4.527 -0.002 0.000 0.306 8 F C 2.113 177.958 175.800 0.075 0.000 1.102 8 F CA 0.034 58.084 58.000 0.082 0.000 1.244 8 F CB -0.115 38.892 39.000 0.012 0.000 1.029 8 F HN -0.033 nan 8.300 nan 0.000 0.545 9 T N -2.663 111.981 114.554 0.150 0.000 3.072 9 T HA 0.261 4.610 4.350 -0.002 0.000 0.266 9 T C 1.163 175.920 174.700 0.095 0.000 1.127 9 T CA 0.753 62.913 62.100 0.100 0.000 1.107 9 T CB -0.135 68.765 68.868 0.053 0.000 0.910 9 T HN 0.207 nan 8.240 nan 0.000 0.513 10 G N 0.365 109.232 108.800 0.111 0.000 3.209 10 G HA2 0.573 4.531 3.960 -0.002 0.000 0.236 10 G HA3 0.573 4.531 3.960 -0.002 0.000 0.236 10 G C -1.147 173.851 174.900 0.162 0.000 1.329 10 G CA -0.767 44.402 45.100 0.114 0.000 1.015 10 G HN 0.196 nan 8.290 nan 0.000 0.571 11 V N 0.106 120.100 119.914 0.133 0.000 2.530 11 V HA 0.413 4.532 4.120 -0.002 0.000 0.282 11 V C -0.129 176.040 176.094 0.125 0.000 1.048 11 V CA -0.215 62.161 62.300 0.127 0.000 0.997 11 V CB 1.087 32.957 31.823 0.078 0.000 0.987 11 V HN 0.385 nan 8.190 nan 0.000 0.477 12 V N 7.437 127.448 119.914 0.161 0.000 2.531 12 V HA 0.422 4.541 4.120 -0.002 0.000 0.301 12 V C -2.276 173.866 176.094 0.081 0.000 1.034 12 V CA -1.838 60.576 62.300 0.191 0.000 0.865 12 V CB 2.236 34.311 31.823 0.420 0.000 0.995 12 V HN 0.742 nan 8.190 nan 0.000 0.424 13 P HA 0.386 nan 4.420 nan 0.000 0.271 13 P C -0.902 176.397 177.300 -0.002 0.000 1.216 13 P CA 0.037 63.135 63.100 -0.002 0.000 0.776 13 P CB 1.221 32.927 31.700 0.010 0.000 0.881 14 I N 2.669 123.199 120.570 -0.066 0.000 2.545 14 I HA 0.400 4.569 4.170 -0.002 0.000 0.292 14 I C -0.073 176.010 176.117 -0.055 0.000 1.040 14 I CA -0.969 60.297 61.300 -0.056 0.000 1.068 14 I CB 1.926 39.848 38.000 -0.130 0.000 1.251 14 I HN 0.097 nan 8.210 nan 0.000 0.424 15 L N 6.213 127.424 121.223 -0.019 0.000 2.386 15 L HA 0.693 5.032 4.340 -0.002 0.000 0.271 15 L C -1.008 175.884 176.870 0.036 0.000 0.993 15 L CA -0.918 53.917 54.840 -0.009 0.000 0.819 15 L CB 2.270 44.329 42.059 0.001 0.000 1.294 15 L HN 0.232 nan 8.230 nan 0.000 0.414 16 V N 1.986 121.945 119.914 0.075 0.000 2.588 16 V HA 0.538 4.657 4.120 -0.002 0.000 0.304 16 V C -0.669 175.521 176.094 0.160 0.000 1.042 16 V CA -0.652 61.745 62.300 0.161 0.000 0.877 16 V CB 2.205 34.237 31.823 0.348 0.000 0.996 16 V HN 0.631 nan 8.190 nan 0.000 0.425 17 E N 4.196 124.472 120.200 0.126 0.000 2.260 17 E HA 0.549 4.898 4.350 -0.002 0.000 0.266 17 E C -1.396 175.254 176.600 0.083 0.000 0.887 17 E CA -0.423 56.039 56.400 0.104 0.000 0.777 17 E CB 3.101 32.839 29.700 0.063 0.000 1.205 17 E HN 0.644 nan 8.360 nan 0.000 0.414 18 L N 2.339 123.610 121.223 0.081 0.000 2.386 18 L HA 0.545 4.884 4.340 -0.002 0.000 0.271 18 L C -1.329 175.502 176.870 -0.064 0.000 0.993 18 L CA -0.594 54.256 54.840 0.018 0.000 0.819 18 L CB 1.701 43.789 42.059 0.048 0.000 1.294 18 L HN 0.235 nan 8.230 nan 0.000 0.414 19 D N 3.441 123.754 120.400 -0.146 0.000 2.375 19 D HA 0.707 5.346 4.640 -0.002 0.000 0.247 19 D C -0.433 175.601 176.300 -0.444 0.000 1.061 19 D CA -0.041 53.804 54.000 -0.258 0.000 0.834 19 D CB 2.297 42.999 40.800 -0.164 0.000 1.247 19 D HN 0.775 nan 8.370 nan 0.000 0.489 20 G N 0.339 108.622 108.800 -0.862 0.000 2.619 20 G HA2 0.489 4.448 3.960 -0.002 0.000 0.296 20 G HA3 0.489 4.448 3.960 -0.002 0.000 0.296 20 G C -1.633 172.772 174.900 -0.826 0.000 1.334 20 G CA -0.516 43.960 45.100 -1.040 0.000 0.934 20 G HN 0.295 nan 8.290 nan 0.000 0.476 21 D N 0.345 120.516 120.400 -0.382 0.000 2.479 21 D HA 0.389 5.028 4.640 -0.002 0.000 0.246 21 D C -1.246 175.070 176.300 0.028 0.000 1.336 21 D CA -0.237 53.696 54.000 -0.113 0.000 0.967 21 D CB 1.848 42.596 40.800 -0.087 0.000 1.275 21 D HN 0.189 nan 8.370 nan 0.000 0.577 22 V N 4.557 124.567 119.914 0.160 0.000 2.378 22 V HA 0.305 4.423 4.120 -0.002 0.000 0.288 22 V C 0.357 176.572 176.094 0.201 0.000 1.016 22 V CA -0.789 61.609 62.300 0.164 0.000 0.840 22 V CB 1.125 32.977 31.823 0.049 0.000 0.994 22 V HN 0.666 nan 8.190 nan 0.000 0.431 23 N N 4.178 123.003 118.700 0.208 0.000 2.710 23 N HA -0.226 4.513 4.740 -0.002 0.000 0.249 23 N C 1.203 176.696 175.510 -0.027 0.000 1.059 23 N CA 1.815 54.959 53.050 0.156 0.000 0.720 23 N CB -0.987 37.650 38.487 0.250 0.000 0.983 23 N HN 1.422 nan 8.380 nan 0.000 0.544 24 G N -1.949 106.828 108.800 -0.038 0.000 2.225 24 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.254 24 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.254 24 G C -0.225 174.565 174.900 -0.184 0.000 0.988 24 G CA 0.387 45.407 45.100 -0.134 0.000 0.625 24 G HN 0.657 nan 8.290 nan 0.000 0.527 25 H N 1.737 120.837 119.070 0.051 0.000 2.934 25 H HA 0.357 4.911 4.556 -0.002 0.000 0.273 25 H C 0.582 176.000 175.328 0.150 0.000 1.121 25 H CA 0.313 56.404 56.048 0.072 0.000 1.451 25 H CB 0.497 30.280 29.762 0.036 0.000 1.469 25 H HN 0.378 nan 8.280 nan 0.000 0.476 26 K N 3.615 124.122 120.400 0.178 0.000 2.118 26 K HA 0.449 4.768 4.320 -0.002 0.000 0.267 26 K C -0.412 176.322 176.600 0.224 0.000 0.991 26 K CA -0.449 55.896 56.287 0.097 0.000 0.916 26 K CB 1.235 33.735 32.500 -0.000 0.000 1.041 26 K HN 0.423 nan 8.250 nan 0.000 0.455 27 F N -2.608 117.317 119.950 -0.041 0.000 2.741 27 F HA 0.540 5.066 4.527 -0.002 0.000 0.311 27 F C -1.249 174.525 175.800 -0.043 0.000 1.149 27 F CA -1.011 56.960 58.000 -0.048 0.000 0.930 27 F CB 1.270 40.215 39.000 -0.091 0.000 1.312 27 F HN 0.264 nan 8.300 nan 0.000 0.450 28 S N 0.797 116.596 115.700 0.164 0.000 2.548 28 S HA 0.843 5.312 4.470 -0.002 0.000 0.286 28 S C -1.492 173.239 174.600 0.219 0.000 1.098 28 S CA -0.764 57.485 58.200 0.083 0.000 0.930 28 S CB 2.188 65.415 63.200 0.044 0.000 1.070 28 S HN 0.647 nan 8.310 nan 0.000 0.480 29 V N 1.894 121.936 119.914 0.212 0.000 2.656 29 V HA 0.714 4.832 4.120 -0.002 0.000 0.307 29 V C -0.369 175.893 176.094 0.280 0.000 1.051 29 V CA -0.567 61.919 62.300 0.310 0.000 0.893 29 V CB 2.033 34.077 31.823 0.368 0.000 0.999 29 V HN 0.805 nan 8.190 nan 0.000 0.426 30 S N 2.693 118.571 115.700 0.297 0.000 2.502 30 S HA 0.861 5.330 4.470 -0.002 0.000 0.304 30 S C -0.159 174.577 174.600 0.227 0.000 1.097 30 S CA -0.044 58.286 58.200 0.216 0.000 1.045 30 S CB 1.405 64.682 63.200 0.128 0.000 1.019 30 S HN 1.167 nan 8.310 nan 0.000 0.481 31 G N 2.725 111.611 108.800 0.142 0.000 2.524 31 G HA2 0.685 4.644 3.960 -0.002 0.000 0.310 31 G HA3 0.685 4.644 3.960 -0.002 0.000 0.310 31 G C -1.591 173.163 174.900 -0.243 0.000 1.279 31 G CA -0.610 44.351 45.100 -0.233 0.000 0.974 31 G HN 0.650 nan 8.290 nan 0.000 0.484 32 E N -0.482 119.508 120.200 -0.350 0.000 2.356 32 E HA 0.709 5.058 4.350 -0.002 0.000 0.275 32 E C -0.007 176.429 176.600 -0.274 0.000 0.904 32 E CA -0.645 55.619 56.400 -0.226 0.000 0.757 32 E CB 2.755 32.367 29.700 -0.147 0.000 1.232 32 E HN 0.961 nan 8.360 nan 0.000 0.442 33 G N 1.282 109.958 108.800 -0.206 0.000 2.452 33 G HA2 0.277 4.236 3.960 -0.002 0.000 0.224 33 G HA3 0.277 4.236 3.960 -0.002 0.000 0.224 33 G C -1.668 173.122 174.900 -0.183 0.000 1.208 33 G CA -0.574 44.403 45.100 -0.205 0.000 0.946 33 G HN 0.578 nan 8.290 nan 0.000 0.481 34 E N -1.318 118.751 120.200 -0.218 0.000 2.412 34 E HA 0.634 4.983 4.350 -0.002 0.000 0.279 34 E C -0.498 175.871 176.600 -0.384 0.000 0.984 34 E CA -0.898 55.359 56.400 -0.239 0.000 0.788 34 E CB 1.972 31.591 29.700 -0.135 0.000 1.277 34 E HN 1.275 nan 8.360 nan 0.000 0.455 35 G N 0.289 108.763 108.800 -0.544 0.000 2.571 35 G HA2 0.484 4.443 3.960 -0.002 0.000 0.304 35 G HA3 0.484 4.443 3.960 -0.002 0.000 0.304 35 G C -1.610 173.197 174.900 -0.155 0.000 1.314 35 G CA -0.474 44.157 45.100 -0.781 0.000 0.975 35 G HN 0.427 nan 8.290 nan 0.000 0.485 36 D N 1.061 121.504 120.400 0.072 0.000 2.346 36 D HA 0.450 5.089 4.640 -0.002 0.000 0.255 36 D C 1.156 177.639 176.300 0.304 0.000 1.276 36 D CA -0.078 54.076 54.000 0.256 0.000 0.941 36 D CB 1.314 42.269 40.800 0.258 0.000 1.199 36 D HN 0.384 nan 8.370 nan 0.000 0.537 37 A N 2.085 125.155 122.820 0.417 0.000 2.024 37 A HA -0.143 4.176 4.320 -0.002 0.000 0.220 37 A C 1.982 179.617 177.584 0.086 0.000 1.164 37 A CA 1.638 53.840 52.037 0.275 0.000 0.643 37 A CB -0.372 18.765 19.000 0.229 0.000 0.806 37 A HN 0.531 nan 8.150 nan 0.000 0.451 38 T N -1.253 113.279 114.554 -0.036 0.000 2.803 38 T HA -0.170 4.179 4.350 -0.002 0.000 0.269 38 T C 0.827 175.184 174.700 -0.570 0.000 1.052 38 T CA 1.833 63.715 62.100 -0.362 0.000 1.136 38 T CB -0.388 68.115 68.868 -0.608 0.000 0.864 38 T HN 0.683 nan 8.240 nan 0.000 0.467 39 Y N -0.349 120.040 120.300 0.147 0.000 2.612 39 Y HA 0.476 5.025 4.550 -0.002 0.000 0.250 39 Y C 1.584 177.615 175.900 0.219 0.000 1.175 39 Y CA -0.925 57.274 58.100 0.165 0.000 1.205 39 Y CB -0.085 38.487 38.460 0.186 0.000 1.201 39 Y HN 0.191 nan 8.280 nan 0.000 0.532 40 G N 1.453 110.389 108.800 0.226 0.000 2.321 40 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.287 40 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.287 40 G C 0.204 175.199 174.900 0.158 0.000 1.018 40 G CA 0.547 45.762 45.100 0.192 0.000 0.855 40 G HN 0.378 nan 8.290 nan 0.000 0.507 41 K N -0.357 120.111 120.400 0.114 0.000 2.206 41 K HA 0.729 5.048 4.320 -0.002 0.000 0.264 41 K C -0.114 176.342 176.600 -0.241 0.000 0.967 41 K CA -0.881 55.295 56.287 -0.185 0.000 0.844 41 K CB 0.635 33.122 32.500 -0.021 0.000 1.099 41 K HN 0.160 nan 8.250 nan 0.000 0.441 42 L N 3.248 124.244 121.223 -0.378 0.000 2.385 42 L HA 0.421 4.760 4.340 -0.002 0.000 0.273 42 L C -0.624 176.065 176.870 -0.301 0.000 0.990 42 L CA -0.811 53.837 54.840 -0.319 0.000 0.821 42 L CB 2.259 44.176 42.059 -0.237 0.000 1.279 42 L HN 0.740 nan 8.230 nan 0.000 0.412 43 T N 1.423 115.826 114.554 -0.252 0.000 2.864 43 T HA 0.794 5.143 4.350 -0.002 0.000 0.299 43 T C -0.716 173.859 174.700 -0.208 0.000 1.011 43 T CA -0.590 61.390 62.100 -0.199 0.000 0.975 43 T CB 1.179 69.951 68.868 -0.159 0.000 0.962 43 T HN 0.253 nan 8.240 nan 0.000 0.448 44 L N 2.017 123.116 121.223 -0.207 0.000 2.445 44 L HA 0.662 5.001 4.340 -0.002 0.000 0.262 44 L C -0.523 176.110 176.870 -0.395 0.000 0.974 44 L CA -0.781 53.849 54.840 -0.349 0.000 0.822 44 L CB 2.760 44.562 42.059 -0.429 0.000 1.339 44 L HN 0.662 nan 8.230 nan 0.000 0.409 45 K N 2.068 122.161 120.400 -0.511 0.000 2.376 45 K HA 0.672 4.991 4.320 -0.002 0.000 0.257 45 K C -1.730 174.535 176.600 -0.558 0.000 0.939 45 K CA -0.383 55.687 56.287 -0.362 0.000 0.809 45 K CB 1.049 33.435 32.500 -0.190 0.000 1.121 45 K HN 0.328 nan 8.250 nan 0.000 0.425 46 F N 4.185 124.080 119.950 -0.092 0.000 2.492 46 F HA 0.548 5.075 4.527 -0.001 0.000 0.327 46 F C 0.057 175.854 175.800 -0.005 0.000 1.079 46 F CA -0.852 57.131 58.000 -0.028 0.000 0.967 46 F CB 1.499 40.499 39.000 0.001 0.000 1.169 46 F HN 0.218 nan 8.300 nan 0.000 0.472 47 I N 1.958 122.746 120.570 0.363 0.000 2.582 47 I HA 0.245 4.414 4.170 -0.002 0.000 0.292 47 I C -1.079 175.327 176.117 0.482 0.000 1.066 47 I CA -0.787 60.728 61.300 0.359 0.000 1.053 47 I CB 2.013 40.127 38.000 0.190 0.000 1.241 47 I HN 0.580 nan 8.210 nan 0.000 0.421 48 C N 5.105 124.717 119.300 0.520 0.000 2.349 48 C HA 0.245 4.704 4.460 -0.002 0.000 0.348 48 C C 1.764 176.890 174.990 0.228 0.000 1.223 48 C CA -0.121 59.102 59.018 0.343 0.000 1.746 48 C CB -0.607 27.259 27.740 0.210 0.000 2.360 48 C HN 0.969 nan 8.230 nan 0.000 0.533 49 T N 0.847 115.516 114.554 0.191 0.000 3.113 49 T HA -0.057 4.292 4.350 -0.002 0.000 0.256 49 T C 1.226 175.989 174.700 0.104 0.000 1.131 49 T CA 1.238 63.418 62.100 0.132 0.000 1.074 49 T CB -0.372 68.563 68.868 0.112 0.000 0.944 49 T HN 0.838 nan 8.240 nan 0.000 0.516 50 T N -2.291 112.332 114.554 0.114 0.000 3.086 50 T HA 0.615 4.964 4.350 -0.002 0.000 0.250 50 T C 1.304 176.050 174.700 0.076 0.000 1.074 50 T CA 0.188 62.343 62.100 0.092 0.000 0.988 50 T CB 0.224 69.158 68.868 0.109 0.000 0.988 50 T HN 0.798 nan 8.240 nan 0.000 0.530 51 G N 1.473 110.319 108.800 0.077 0.000 2.178 51 G HA2 0.000 3.959 3.960 -0.002 0.000 0.147 51 G HA3 0.000 3.959 3.960 -0.002 0.000 0.147 51 G C -1.290 173.634 174.900 0.040 0.000 1.245 51 G CA -0.566 44.566 45.100 0.054 0.000 1.275 51 G HN 0.499 nan 8.290 nan 0.000 0.491 52 K N 0.629 121.029 120.400 -0.001 0.000 2.276 52 K HA 0.539 4.858 4.320 -0.002 0.000 0.283 52 K C -0.234 176.284 176.600 -0.136 0.000 1.044 52 K CA -0.619 55.637 56.287 -0.052 0.000 0.944 52 K CB 0.964 33.419 32.500 -0.074 0.000 1.012 52 K HN 0.493 nan 8.250 nan 0.000 0.472 53 L N 7.832 128.913 121.223 -0.237 0.000 2.410 53 L HA 0.172 4.511 4.340 -0.002 0.000 0.273 53 L C -1.712 174.900 176.870 -0.430 0.000 1.144 53 L CA -1.193 53.334 54.840 -0.521 0.000 0.863 53 L CB 0.976 42.493 42.059 -0.902 0.000 1.140 53 L HN 0.639 nan 8.230 nan 0.000 0.463 54 P HA -0.001 nan 4.420 nan 0.000 0.245 54 P C -0.396 176.581 177.300 -0.538 0.000 1.212 54 P CA 0.480 63.336 63.100 -0.405 0.000 0.774 54 P CB 0.101 31.573 31.700 -0.379 0.000 0.999 55 V N -5.120 114.411 119.914 -0.639 0.000 3.102 55 V HA 0.701 4.820 4.120 -0.002 0.000 0.312 55 V C -3.240 172.565 176.094 -0.481 0.000 1.135 55 V CA -3.388 58.519 62.300 -0.655 0.000 1.022 55 V CB 1.481 32.974 31.823 -0.550 0.000 1.056 55 V HN -0.343 nan 8.190 nan 0.000 0.436 56 P HA 0.229 nan 4.420 nan 0.000 0.271 56 P C -0.158 177.096 177.300 -0.075 0.000 1.216 56 P CA 0.168 63.208 63.100 -0.100 0.000 0.771 56 P CB 0.438 32.101 31.700 -0.062 0.000 0.864 57 W N 4.175 125.506 121.300 0.050 0.000 2.321 57 W HA -0.139 4.520 4.660 -0.002 0.000 0.306 57 W C -0.689 175.861 176.519 0.052 0.000 1.217 57 W CA 1.459 58.841 57.345 0.061 0.000 1.257 57 W CB -2.373 27.205 29.460 0.197 0.000 1.145 57 W HN 0.555 nan 8.180 nan 0.000 0.509 58 P HA -0.186 nan 4.420 nan 0.000 0.219 58 P C 1.597 179.071 177.300 0.291 0.000 1.146 58 P CA 2.618 65.883 63.100 0.275 0.000 0.808 58 P CB -0.483 31.376 31.700 0.265 0.000 0.779 59 T N -3.939 110.656 114.554 0.067 0.000 3.072 59 T HA 0.006 4.355 4.350 -0.002 0.000 0.266 59 T C 1.418 176.384 174.700 0.443 0.000 1.127 59 T CA 0.735 62.947 62.100 0.187 0.000 1.107 59 T CB -0.888 67.994 68.868 0.022 0.000 0.910 59 T HN 0.076 nan 8.240 nan 0.000 0.513 60 L N 0.279 121.664 121.223 0.271 0.000 2.616 60 L HA 0.260 4.599 4.340 -0.002 0.000 0.229 60 L C 2.427 179.386 176.870 0.147 0.000 1.110 60 L CA -0.125 54.834 54.840 0.197 0.000 0.884 60 L CB -0.046 42.046 42.059 0.054 0.000 1.115 60 L HN 0.120 nan 8.230 nan 0.000 0.481 61 V N 0.644 120.657 119.914 0.165 0.000 2.287 61 V HA -0.327 3.792 4.120 -0.002 0.000 0.248 61 V C 2.800 178.925 176.094 0.053 0.000 1.053 61 V CA 2.772 65.070 62.300 -0.004 0.000 1.027 61 V CB -0.929 30.782 31.823 -0.187 0.000 0.646 61 V HN 0.676 nan 8.190 nan 0.000 0.447 62 T N -3.012 111.692 114.554 0.250 0.000 2.788 62 T HA -0.216 4.133 4.350 -0.002 0.000 0.268 62 T C 1.784 176.646 174.700 0.270 0.000 1.044 62 T CA 2.033 64.320 62.100 0.312 0.000 1.139 62 T CB -0.772 68.415 68.868 0.531 0.000 0.867 62 T HN 0.453 nan 8.240 nan 0.000 0.454 63 T N 2.023 116.729 114.554 0.254 0.000 2.821 63 T HA 0.209 4.558 4.350 -0.002 0.000 0.267 63 T C 1.005 175.777 174.700 0.119 0.000 1.046 63 T CA 0.560 62.773 62.100 0.188 0.000 1.139 63 T CB -0.441 68.520 68.868 0.155 0.000 0.871 63 T HN 0.308 nan 8.240 nan 0.000 0.454 69 Q N 0.384 120.137 119.800 -0.079 0.000 2.500 69 Q HA -0.084 4.255 4.340 -0.002 0.000 0.213 69 Q C 2.076 177.751 176.000 -0.541 0.000 0.974 69 Q CA 1.702 57.206 55.803 -0.498 0.000 0.918 69 Q CB -0.057 28.003 28.738 -1.130 0.000 0.980 69 Q HN 1.124 nan 8.270 nan 0.000 0.505 70 C N -1.518 117.622 119.300 -0.266 0.000 2.449 70 C HA 0.002 4.461 4.460 -0.002 0.000 0.283 70 C C 1.585 176.122 174.990 -0.754 0.000 1.453 70 C CA -0.304 58.445 59.018 -0.448 0.000 1.779 70 C CB -1.342 26.097 27.740 -0.503 0.000 1.779 70 C HN 0.252 nan 8.230 nan 0.000 0.546 71 F N 2.077 121.919 119.950 -0.180 0.000 2.732 71 F HA 0.219 4.745 4.527 -0.002 0.000 0.303 71 F C 1.471 177.239 175.800 -0.054 0.000 1.110 71 F CA -0.036 57.919 58.000 -0.075 0.000 1.355 71 F CB -0.432 38.576 39.000 0.014 0.000 1.081 71 F HN 0.036 nan 8.300 nan 0.000 0.565 72 S N 0.876 116.596 115.700 0.034 0.000 2.562 72 S HA 0.141 4.610 4.470 -0.002 0.000 0.281 72 S C 0.464 175.116 174.600 0.088 0.000 1.333 72 S CA -0.629 57.590 58.200 0.033 0.000 1.052 72 S CB 0.677 63.870 63.200 -0.012 0.000 0.884 72 S HN 0.261 nan 8.310 nan 0.000 0.506 73 R N 2.061 122.580 120.500 0.031 0.000 2.248 73 R HA 0.171 4.510 4.340 -0.002 0.000 0.328 73 R C -1.562 174.710 176.300 -0.048 0.000 1.067 73 R CA -0.141 55.978 56.100 0.033 0.000 0.924 73 R CB 0.114 30.427 30.300 0.021 0.000 1.013 73 R HN 0.574 nan 8.270 nan 0.000 0.454 74 Y N 6.325 126.596 120.300 -0.048 0.000 2.335 74 Y HA 0.301 4.849 4.550 -0.002 0.000 0.339 74 Y C -1.755 174.090 175.900 -0.091 0.000 0.987 74 Y CA -2.359 55.695 58.100 -0.076 0.000 1.140 74 Y CB 1.416 39.832 38.460 -0.074 0.000 1.173 74 Y HN 0.608 nan 8.280 nan 0.000 0.486 75 P HA -0.087 nan 4.420 nan 0.000 0.266 75 P C 0.495 177.781 177.300 -0.023 0.000 1.193 75 P CA 0.381 63.455 63.100 -0.044 0.000 0.770 75 P CB 0.843 32.466 31.700 -0.128 0.000 0.836 76 D N 1.336 121.765 120.400 0.048 0.000 2.133 76 D HA -0.268 4.371 4.640 -0.002 0.000 0.195 76 D C 1.518 177.858 176.300 0.067 0.000 0.997 76 D CA 1.402 55.436 54.000 0.057 0.000 0.840 76 D CB -0.196 40.647 40.800 0.072 0.000 0.947 76 D HN 0.575 nan 8.370 nan 0.000 0.452 77 H N -0.648 118.443 119.070 0.035 0.000 2.559 77 H HA 0.025 4.580 4.556 -0.002 0.000 0.273 77 H C 1.176 176.553 175.328 0.082 0.000 1.000 77 H CA 0.581 56.654 56.048 0.042 0.000 1.195 77 H CB -0.313 29.468 29.762 0.032 0.000 1.368 77 H HN 0.327 nan 8.280 nan 0.000 0.592 78 M N 0.527 119.953 119.600 -0.289 0.000 2.356 78 M HA 0.117 4.595 4.480 -0.002 0.000 0.262 78 M C 1.210 177.543 176.300 0.054 0.000 1.097 78 M CA -0.262 55.003 55.300 -0.059 0.000 0.991 78 M CB 0.581 33.073 32.600 -0.181 0.000 1.450 78 M HN -0.072 nan 8.290 nan 0.000 0.495 79 K N 1.364 121.749 120.400 -0.026 0.000 2.160 79 K HA -0.172 4.147 4.320 -0.002 0.000 0.206 79 K C 1.751 178.230 176.600 -0.202 0.000 1.047 79 K CA 1.423 57.658 56.287 -0.087 0.000 0.930 79 K CB -0.493 31.969 32.500 -0.063 0.000 0.720 79 K HN 0.555 nan 8.250 nan 0.000 0.450 80 R N 0.336 120.671 120.500 -0.275 0.000 2.339 80 R HA -0.025 4.314 4.340 -0.002 0.000 0.199 80 R C 0.832 176.815 176.300 -0.528 0.000 1.018 80 R CA 0.931 56.797 56.100 -0.391 0.000 1.036 80 R CB -0.223 29.834 30.300 -0.405 0.000 0.899 80 R HN 0.270 nan 8.270 nan 0.000 0.473 81 H N -0.114 118.840 119.070 -0.193 0.000 2.549 81 H HA 0.098 4.652 4.556 -0.002 0.000 0.279 81 H C -0.417 174.685 175.328 -0.377 0.000 1.018 81 H CA -0.246 55.671 56.048 -0.219 0.000 1.175 81 H CB 0.339 29.925 29.762 -0.293 0.000 1.485 81 H HN 0.201 nan 8.280 nan 0.000 0.543 82 D N 0.974 121.033 120.400 -0.568 0.000 2.483 82 D HA -0.058 4.581 4.640 -0.002 0.000 0.220 82 D C 0.998 177.042 176.300 -0.427 0.000 1.173 82 D CA -0.472 52.973 54.000 -0.925 0.000 0.964 82 D CB -0.361 39.801 40.800 -1.063 0.000 1.046 82 D HN 0.076 nan 8.370 nan 0.000 0.517 83 F N 3.539 123.204 119.950 -0.476 0.000 2.134 83 F HA -0.155 4.371 4.527 -0.002 0.000 0.299 83 F C 1.256 176.825 175.800 -0.385 0.000 1.097 83 F CA 1.371 59.099 58.000 -0.453 0.000 1.264 83 F CB -0.245 38.390 39.000 -0.609 0.000 1.001 83 F HN 0.220 nan 8.300 nan 0.000 0.479 84 F N 1.139 120.951 119.950 -0.230 0.000 2.065 84 F HA -0.211 4.315 4.527 -0.002 0.000 0.298 84 F C 2.403 178.061 175.800 -0.236 0.000 1.112 84 F CA 1.952 59.805 58.000 -0.245 0.000 1.212 84 F CB -1.173 37.793 39.000 -0.057 0.000 0.975 84 F HN -0.126 nan 8.300 nan 0.000 0.476 85 K N 0.214 120.527 120.400 -0.145 0.000 2.155 85 K HA -0.102 4.217 4.320 -0.002 0.000 0.203 85 K C 2.295 178.842 176.600 -0.089 0.000 1.052 85 K CA 1.353 57.532 56.287 -0.180 0.000 0.948 85 K CB -0.413 31.914 32.500 -0.288 0.000 0.728 85 K HN 0.341 nan 8.250 nan 0.000 0.448 86 S N 1.014 116.578 115.700 -0.225 0.000 2.419 86 S HA -0.102 4.366 4.470 -0.002 0.000 0.233 86 S C 2.067 176.550 174.600 -0.195 0.000 1.016 86 S CA 1.005 59.081 58.200 -0.208 0.000 0.974 86 S CB -0.138 62.908 63.200 -0.257 0.000 0.786 86 S HN 0.267 nan 8.310 nan 0.000 0.492 87 A N 0.952 123.604 122.820 -0.281 0.000 2.238 87 A HA 0.407 4.726 4.320 -0.002 0.000 0.208 87 A C 0.955 178.553 177.584 0.023 0.000 1.177 87 A CA 0.100 52.042 52.037 -0.157 0.000 0.804 87 A CB -0.338 18.535 19.000 -0.211 0.000 0.823 87 A HN 0.493 nan 8.150 nan 0.000 0.482 88 M N -0.013 119.643 119.600 0.092 0.000 2.291 88 M HA 0.234 4.713 4.480 -0.002 0.000 0.324 88 M C -1.701 174.666 176.300 0.112 0.000 1.148 88 M CA -2.484 52.936 55.300 0.200 0.000 1.104 88 M CB 0.351 33.219 32.600 0.447 0.000 1.483 88 M HN -0.044 nan 8.290 nan 0.000 0.467 89 P HA 0.008 nan 4.420 nan 0.000 0.245 89 P C 0.328 177.730 177.300 0.171 0.000 1.206 89 P CA 0.895 64.118 63.100 0.205 0.000 0.781 89 P CB 0.277 31.989 31.700 0.021 0.000 0.994 90 E N 0.454 120.709 120.200 0.092 0.000 2.153 90 E HA 0.125 4.474 4.350 -0.002 0.000 0.194 90 E C 1.374 178.008 176.600 0.057 0.000 0.988 90 E CA 1.159 57.599 56.400 0.067 0.000 0.811 90 E CB -0.647 29.083 29.700 0.050 0.000 0.746 90 E HN 0.324 nan 8.360 nan 0.000 0.466 91 G N -0.430 108.404 108.800 0.057 0.000 2.610 91 G HA2 -0.105 3.853 3.960 -0.002 0.000 0.304 91 G HA3 -0.105 3.853 3.960 -0.002 0.000 0.304 91 G C -1.047 173.898 174.900 0.076 0.000 1.309 91 G CA -0.510 44.577 45.100 -0.022 0.000 0.906 91 G HN 0.278 nan 8.290 nan 0.000 0.521 92 Y N -3.312 117.054 120.300 0.109 0.000 2.615 92 Y HA 0.777 5.326 4.550 -0.002 0.000 0.341 92 Y C -0.188 175.811 175.900 0.164 0.000 1.089 92 Y CA -1.586 56.612 58.100 0.165 0.000 1.049 92 Y CB 1.037 39.663 38.460 0.277 0.000 1.296 92 Y HN 0.764 nan 8.280 nan 0.000 0.470 93 V N 2.410 122.577 119.914 0.423 0.000 2.439 93 V HA 0.384 4.502 4.120 -0.002 0.000 0.282 93 V C -0.542 175.788 176.094 0.393 0.000 1.039 93 V CA -0.533 61.949 62.300 0.304 0.000 0.913 93 V CB 1.267 33.206 31.823 0.194 0.000 0.983 93 V HN 0.830 nan 8.190 nan 0.000 0.460 94 Q N 3.645 123.656 119.800 0.353 0.000 2.333 94 Q HA 0.500 4.838 4.340 -0.002 0.000 0.268 94 Q C -0.933 175.192 176.000 0.209 0.000 1.007 94 Q CA -0.467 55.530 55.803 0.323 0.000 0.810 94 Q CB 1.583 30.572 28.738 0.418 0.000 1.264 94 Q HN 0.807 nan 8.270 nan 0.000 0.452 95 E N 3.192 123.493 120.200 0.168 0.000 2.238 95 E HA 0.572 4.921 4.350 -0.002 0.000 0.267 95 E C -0.998 175.675 176.600 0.121 0.000 0.887 95 E CA -0.832 55.643 56.400 0.125 0.000 0.769 95 E CB 2.079 31.837 29.700 0.096 0.000 1.187 95 E HN 0.428 nan 8.360 nan 0.000 0.416 96 R N 0.857 121.415 120.500 0.097 0.000 2.774 96 R HA 0.529 4.868 4.340 -0.002 0.000 0.272 96 R C -1.131 175.172 176.300 0.006 0.000 1.000 96 R CA -0.839 55.304 56.100 0.071 0.000 0.906 96 R CB 2.483 32.830 30.300 0.078 0.000 1.227 96 R HN 0.408 nan 8.270 nan 0.000 0.468 97 T N 2.281 116.809 114.554 -0.044 0.000 2.812 97 T HA 0.524 4.873 4.350 -0.002 0.000 0.282 97 T C -0.212 174.273 174.700 -0.358 0.000 0.990 97 T CA -0.497 61.466 62.100 -0.229 0.000 0.960 97 T CB 1.053 69.736 68.868 -0.308 0.000 0.948 97 T HN 0.311 nan 8.240 nan 0.000 0.438 98 I N 3.520 123.790 120.570 -0.500 0.000 2.382 98 I HA 0.414 4.583 4.170 -0.002 0.000 0.286 98 I C -0.975 174.711 176.117 -0.719 0.000 1.002 98 I CA -0.741 60.144 61.300 -0.692 0.000 1.135 98 I CB 1.093 38.626 38.000 -0.780 0.000 1.288 98 I HN 0.543 nan 8.210 nan 0.000 0.448 99 F N 6.005 125.732 119.950 -0.372 0.000 2.385 99 F HA 0.420 4.946 4.527 -0.002 0.000 0.360 99 F C -0.135 175.452 175.800 -0.355 0.000 1.122 99 F CA -0.466 57.386 58.000 -0.247 0.000 1.090 99 F CB 0.686 39.631 39.000 -0.092 0.000 1.150 99 F HN 0.225 nan 8.300 nan 0.000 0.472 100 F N 3.150 123.099 119.950 -0.002 0.000 2.404 100 F HA 0.250 4.776 4.527 -0.002 0.000 0.358 100 F C 0.673 176.478 175.800 0.008 0.000 1.120 100 F CA -0.889 57.111 58.000 0.000 0.000 1.144 100 F CB 0.821 39.816 39.000 -0.009 0.000 1.133 100 F HN 0.344 nan 8.300 nan 0.000 0.495 101 K N 3.843 124.335 120.400 0.152 0.000 2.484 101 K HA -0.084 4.235 4.320 -0.002 0.000 0.280 101 K C 0.065 176.714 176.600 0.081 0.000 1.013 101 K CA 0.384 56.723 56.287 0.087 0.000 1.029 101 K CB 0.183 32.717 32.500 0.057 0.000 0.902 101 K HN 0.718 nan 8.250 nan 0.000 0.481 102 D N 1.831 122.255 120.400 0.040 0.000 2.911 102 D HA -0.214 4.425 4.640 -0.002 0.000 0.227 102 D C -0.432 175.877 176.300 0.015 0.000 1.164 102 D CA 1.424 55.436 54.000 0.021 0.000 0.782 102 D CB -0.508 40.307 40.800 0.024 0.000 1.094 102 D HN 0.715 nan 8.370 nan 0.000 0.425 103 D N -2.206 118.195 120.400 0.001 0.000 3.309 103 D HA 0.537 5.176 4.640 -0.002 0.000 0.335 103 D C 0.661 176.790 176.300 -0.284 0.000 1.393 103 D CA 0.268 54.221 54.000 -0.079 0.000 0.963 103 D CB 0.477 41.285 40.800 0.014 0.000 1.431 103 D HN 0.008 nan 8.370 nan 0.000 0.583 104 G N -0.806 107.459 108.800 -0.892 0.000 2.508 104 G HA2 0.495 4.454 3.960 -0.002 0.000 0.278 104 G HA3 0.495 4.454 3.960 -0.002 0.000 0.278 104 G C -0.503 173.902 174.900 -0.825 0.000 1.389 104 G CA -0.242 44.047 45.100 -1.351 0.000 1.050 104 G HN 0.673 nan 8.290 nan 0.000 0.522 105 N N -2.888 115.489 118.700 -0.538 0.000 2.242 105 N HA 0.478 5.217 4.740 -0.002 0.000 0.292 105 N C -1.871 173.820 175.510 0.302 0.000 1.125 105 N CA -0.828 52.169 53.050 -0.088 0.000 0.783 105 N CB 1.682 39.985 38.487 -0.307 0.000 1.558 105 N HN 0.319 nan 8.380 nan 0.000 0.472 106 Y N 0.150 120.586 120.300 0.227 0.000 2.360 106 Y HA 0.515 5.064 4.550 -0.002 0.000 0.337 106 Y C -0.023 175.863 175.900 -0.023 0.000 1.039 106 Y CA -1.037 57.174 58.100 0.186 0.000 1.109 106 Y CB 1.656 40.256 38.460 0.232 0.000 1.201 106 Y HN 0.438 nan 8.280 nan 0.000 0.458 107 K N 1.797 122.294 120.400 0.161 0.000 2.376 107 K HA 0.597 4.916 4.320 -0.002 0.000 0.257 107 K C -0.714 175.920 176.600 0.056 0.000 0.939 107 K CA -0.684 55.632 56.287 0.048 0.000 0.809 107 K CB 1.848 34.356 32.500 0.014 0.000 1.121 107 K HN 0.764 nan 8.250 nan 0.000 0.425 108 T N -0.169 114.418 114.554 0.055 0.000 2.900 108 T HA 0.551 4.900 4.350 -0.002 0.000 0.295 108 T C -0.747 173.991 174.700 0.063 0.000 1.044 108 T CA -1.035 61.097 62.100 0.053 0.000 0.995 108 T CB 1.969 70.883 68.868 0.076 0.000 1.072 108 T HN 0.570 nan 8.240 nan 0.000 0.473 109 R N 0.966 121.499 120.500 0.055 0.000 2.538 109 R HA 0.728 5.067 4.340 -0.002 0.000 0.292 109 R C -1.598 174.746 176.300 0.073 0.000 1.008 109 R CA -0.609 55.533 56.100 0.070 0.000 0.896 109 R CB 1.605 31.937 30.300 0.053 0.000 1.187 109 R HN 1.051 nan 8.270 nan 0.000 0.440 110 A N 3.408 126.291 122.820 0.104 0.000 2.515 110 A HA 0.557 4.876 4.320 -0.002 0.000 0.296 110 A C -1.382 176.263 177.584 0.101 0.000 1.094 110 A CA -0.759 51.337 52.037 0.097 0.000 0.718 110 A CB 1.920 20.991 19.000 0.120 0.000 1.307 110 A HN 0.763 nan 8.150 nan 0.000 0.408 111 E N 0.456 120.690 120.200 0.057 0.000 2.199 111 E HA 0.520 4.869 4.350 -0.002 0.000 0.265 111 E C -1.487 175.082 176.600 -0.051 0.000 0.882 111 E CA -0.662 55.751 56.400 0.022 0.000 0.759 111 E CB 2.306 32.020 29.700 0.022 0.000 1.148 111 E HN 0.343 nan 8.360 nan 0.000 0.412 112 V N 4.499 124.297 119.914 -0.192 0.000 2.378 112 V HA 0.438 4.557 4.120 -0.002 0.000 0.288 112 V C -0.224 175.657 176.094 -0.354 0.000 1.016 112 V CA -0.515 61.585 62.300 -0.332 0.000 0.840 112 V CB 0.869 32.314 31.823 -0.630 0.000 0.994 112 V HN 0.678 nan 8.190 nan 0.000 0.431 113 K N 3.327 123.596 120.400 -0.219 0.000 2.615 113 K HA 0.610 4.929 4.320 -0.002 0.000 0.291 113 K C -1.606 174.912 176.600 -0.137 0.000 1.017 113 K CA -0.939 55.269 56.287 -0.132 0.000 0.882 113 K CB 1.466 33.946 32.500 -0.033 0.000 1.522 113 K HN 0.187 nan 8.250 nan 0.000 0.412 114 F N 1.330 121.262 119.950 -0.029 0.000 2.384 114 F HA 0.267 4.793 4.527 -0.002 0.000 0.338 114 F C 0.283 176.071 175.800 -0.020 0.000 1.103 114 F CA 0.081 58.065 58.000 -0.028 0.000 1.157 114 F CB 1.226 40.192 39.000 -0.056 0.000 1.167 114 F HN 0.333 nan 8.300 nan 0.000 0.529 115 E N 2.642 122.949 120.200 0.179 0.000 2.207 115 E HA 0.388 4.737 4.350 -0.002 0.000 0.250 115 E C 0.624 177.297 176.600 0.121 0.000 0.890 115 E CA 0.012 56.477 56.400 0.107 0.000 0.749 115 E CB 1.164 30.898 29.700 0.058 0.000 1.193 115 E HN 0.808 nan 8.360 nan 0.000 0.423 116 G N 4.623 113.480 108.800 0.094 0.000 2.556 116 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.283 116 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.283 116 G C 0.473 175.426 174.900 0.088 0.000 1.177 116 G CA 0.316 45.450 45.100 0.056 0.000 0.978 116 G HN 0.517 nan 8.290 nan 0.000 0.554 117 D N 1.306 121.754 120.400 0.079 0.000 2.340 117 D HA 0.200 4.839 4.640 -0.002 0.000 0.220 117 D C 1.066 177.525 176.300 0.265 0.000 1.039 117 D CA 1.221 55.280 54.000 0.099 0.000 0.866 117 D CB 0.029 40.853 40.800 0.040 0.000 0.913 117 D HN 0.351 nan 8.370 nan 0.000 0.523 118 T N 1.668 116.368 114.554 0.244 0.000 2.795 118 T HA 0.232 4.581 4.350 -0.002 0.000 0.282 118 T C 0.006 174.731 174.700 0.041 0.000 0.980 118 T CA -0.646 61.544 62.100 0.151 0.000 1.012 118 T CB 2.021 70.931 68.868 0.070 0.000 0.936 118 T HN -0.092 nan 8.240 nan 0.000 0.457 119 L N 5.330 126.471 121.223 -0.137 0.000 2.281 119 L HA 0.509 4.847 4.340 -0.002 0.000 0.285 119 L C -0.847 175.943 176.870 -0.133 0.000 1.074 119 L CA -0.235 54.353 54.840 -0.420 0.000 0.817 119 L CB 0.570 42.445 42.059 -0.306 0.000 1.168 119 L HN 0.398 nan 8.230 nan 0.000 0.434 120 V N 5.386 125.218 119.914 -0.138 0.000 2.513 120 V HA 0.398 4.516 4.120 -0.002 0.000 0.299 120 V C -0.089 175.982 176.094 -0.038 0.000 1.035 120 V CA -0.834 61.437 62.300 -0.048 0.000 0.889 120 V CB 1.911 33.718 31.823 -0.027 0.000 0.988 120 V HN 0.792 nan 8.190 nan 0.000 0.440 121 N N 4.066 122.776 118.700 0.017 0.000 2.569 121 N HA 0.378 5.116 4.740 -0.002 0.000 0.254 121 N C -0.657 174.886 175.510 0.055 0.000 1.004 121 N CA -0.509 52.564 53.050 0.038 0.000 0.904 121 N CB 0.965 39.508 38.487 0.093 0.000 1.165 121 N HN 0.590 nan 8.380 nan 0.000 0.513 122 R N 3.247 123.769 120.500 0.036 0.000 2.294 122 R HA 0.588 4.927 4.340 -0.002 0.000 0.319 122 R C -0.385 175.940 176.300 0.041 0.000 0.984 122 R CA -0.481 55.641 56.100 0.037 0.000 0.861 122 R CB 1.208 31.521 30.300 0.023 0.000 1.104 122 R HN 0.506 nan 8.270 nan 0.000 0.451 123 I N 1.489 122.080 120.570 0.036 0.000 2.647 123 I HA 0.316 4.485 4.170 -0.002 0.000 0.295 123 I C -0.372 175.738 176.117 -0.011 0.000 1.078 123 I CA -0.911 60.406 61.300 0.029 0.000 1.048 123 I CB 2.438 40.462 38.000 0.041 0.000 1.239 123 I HN 0.321 nan 8.210 nan 0.000 0.421 124 E N 5.502 125.691 120.200 -0.018 0.000 2.210 124 E HA 0.574 4.923 4.350 -0.002 0.000 0.266 124 E C -1.379 175.182 176.600 -0.066 0.000 0.883 124 E CA -0.692 55.673 56.400 -0.059 0.000 0.761 124 E CB 3.254 32.930 29.700 -0.040 0.000 1.156 124 E HN 0.466 nan 8.360 nan 0.000 0.412 125 L N 2.418 123.560 121.223 -0.134 0.000 2.385 125 L HA 0.523 4.862 4.340 -0.002 0.000 0.273 125 L C -1.172 175.613 176.870 -0.141 0.000 0.990 125 L CA -0.764 53.991 54.840 -0.141 0.000 0.821 125 L CB 1.443 43.370 42.059 -0.219 0.000 1.279 125 L HN 0.197 nan 8.230 nan 0.000 0.412 126 K N 3.194 123.567 120.400 -0.046 0.000 2.463 126 K HA 0.733 5.052 4.320 -0.002 0.000 0.255 126 K C -0.739 175.945 176.600 0.139 0.000 0.942 126 K CA -0.337 55.959 56.287 0.014 0.000 0.814 126 K CB 2.010 34.524 32.500 0.024 0.000 1.122 126 K HN 0.651 nan 8.250 nan 0.000 0.425 127 G N 4.638 113.564 108.800 0.211 0.000 2.470 127 G HA2 0.689 4.648 3.960 -0.002 0.000 0.320 127 G HA3 0.689 4.648 3.960 -0.002 0.000 0.320 127 G C -0.787 174.384 174.900 0.452 0.000 1.245 127 G CA -0.750 44.659 45.100 0.514 0.000 0.935 127 G HN 0.709 nan 8.290 nan 0.000 0.476 128 I N -1.421 119.392 120.570 0.406 0.000 3.174 128 I HA 0.704 4.873 4.170 -0.002 0.000 0.313 128 I C -0.438 175.710 176.117 0.051 0.000 1.155 128 I CA -1.049 60.390 61.300 0.232 0.000 0.977 128 I CB 2.647 40.715 38.000 0.112 0.000 1.248 128 I HN 0.433 nan 8.210 nan 0.000 0.453 129 D N 0.756 121.178 120.400 0.036 0.000 3.041 129 D HA -0.189 4.450 4.640 -0.002 0.000 0.220 129 D C -0.595 175.600 176.300 -0.176 0.000 1.157 129 D CA 1.156 55.113 54.000 -0.072 0.000 0.876 129 D CB -1.255 39.477 40.800 -0.113 0.000 1.107 129 D HN 0.444 nan 8.370 nan 0.000 0.422 130 F N 0.807 120.778 119.950 0.035 0.000 2.382 130 F HA 0.256 4.783 4.527 -0.002 0.000 0.331 130 F C 1.598 177.397 175.800 -0.001 0.000 1.121 130 F CA -0.072 57.927 58.000 -0.002 0.000 1.183 130 F CB 0.712 39.696 39.000 -0.026 0.000 1.207 130 F HN -0.417 nan 8.300 nan 0.000 0.555 131 K N 2.401 122.893 120.400 0.154 0.000 2.258 131 K HA 0.084 4.403 4.320 -0.002 0.000 0.284 131 K C 0.711 177.362 176.600 0.086 0.000 1.051 131 K CA -0.413 55.927 56.287 0.087 0.000 0.923 131 K CB 0.918 33.447 32.500 0.049 0.000 1.046 131 K HN 0.554 nan 8.250 nan 0.000 0.474 132 E N 1.768 122.011 120.200 0.071 0.000 2.265 132 E HA -0.162 4.187 4.350 -0.002 0.000 0.196 132 E C 0.248 176.855 176.600 0.011 0.000 0.996 132 E CA 1.155 57.586 56.400 0.052 0.000 0.832 132 E CB 0.114 29.857 29.700 0.071 0.000 0.756 132 E HN 0.625 nan 8.360 nan 0.000 0.491 133 D N -0.204 120.205 120.400 0.015 0.000 2.501 133 D HA 0.138 4.777 4.640 -0.002 0.000 0.226 133 D C 0.930 177.230 176.300 -0.000 0.000 1.198 133 D CA -0.152 53.850 54.000 0.003 0.000 0.830 133 D CB 0.062 40.868 40.800 0.010 0.000 1.014 133 D HN -0.088 nan 8.370 nan 0.000 0.496 134 G N 0.792 109.593 108.800 0.001 0.000 2.553 134 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.278 134 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.278 134 G C 0.958 175.840 174.900 -0.030 0.000 1.349 134 G CA -0.439 44.663 45.100 0.004 0.000 1.037 134 G HN -0.054 nan 8.290 nan 0.000 0.508 135 N N -0.915 117.770 118.700 -0.024 0.000 2.396 135 N HA -0.068 4.670 4.740 -0.002 0.000 0.180 135 N C 1.946 177.371 175.510 -0.141 0.000 1.028 135 N CA 0.625 53.646 53.050 -0.048 0.000 0.893 135 N CB 0.033 38.518 38.487 -0.002 0.000 0.967 135 N HN 0.330 nan 8.380 nan 0.000 0.440 136 I N 0.597 121.043 120.570 -0.208 0.000 2.405 136 I HA -0.039 4.130 4.170 -0.002 0.000 0.236 136 I C 2.147 177.962 176.117 -0.504 0.000 1.071 136 I CA 0.522 61.579 61.300 -0.404 0.000 1.398 136 I CB -0.431 37.229 38.000 -0.567 0.000 1.162 136 I HN -0.064 nan 8.210 nan 0.000 0.432 137 L N 0.324 121.316 121.223 -0.386 0.000 2.275 137 L HA -0.064 4.275 4.340 -0.002 0.000 0.215 137 L C 2.132 178.808 176.870 -0.324 0.000 1.119 137 L CA 1.158 55.754 54.840 -0.407 0.000 0.790 137 L CB -0.877 41.046 42.059 -0.226 0.000 0.919 137 L HN 0.416 nan 8.230 nan 0.000 0.443 138 G N -2.793 105.885 108.800 -0.204 0.000 2.985 138 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.209 138 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.209 138 G C 0.280 175.181 174.900 0.001 0.000 1.165 138 G CA -0.282 44.774 45.100 -0.073 0.000 0.776 138 G HN 0.534 nan 8.290 nan 0.000 0.541 139 H N -0.196 118.805 119.070 -0.115 0.000 2.680 139 H HA -0.111 4.444 4.556 -0.002 0.000 0.328 139 H C 0.393 175.690 175.328 -0.051 0.000 1.139 139 H CA 1.227 57.217 56.048 -0.098 0.000 1.124 139 H CB -1.131 28.571 29.762 -0.100 0.000 1.584 139 H HN 0.484 nan 8.280 nan 0.000 0.410 140 K N 0.946 121.359 120.400 0.021 0.000 2.514 140 K HA 0.322 4.641 4.320 -0.002 0.000 0.207 140 K C 0.495 177.120 176.600 0.043 0.000 1.035 140 K CA -0.025 56.282 56.287 0.034 0.000 1.113 140 K CB 1.192 33.703 32.500 0.018 0.000 0.846 140 K HN 0.148 nan 8.250 nan 0.000 0.491 141 L N 1.524 122.775 121.223 0.048 0.000 2.329 141 L HA 0.312 4.650 4.340 -0.002 0.000 0.279 141 L C 0.255 177.195 176.870 0.117 0.000 1.014 141 L CA -0.873 54.010 54.840 0.071 0.000 0.814 141 L CB 1.626 43.701 42.059 0.026 0.000 1.257 141 L HN 0.090 nan 8.230 nan 0.000 0.424 142 E N 0.866 121.143 120.200 0.130 0.000 2.404 142 E HA -0.060 4.289 4.350 -0.002 0.000 0.261 142 E C -1.058 175.674 176.600 0.219 0.000 1.074 142 E CA -0.038 56.455 56.400 0.156 0.000 0.917 142 E CB 0.692 30.467 29.700 0.125 0.000 0.965 142 E HN 0.335 nan 8.360 nan 0.000 0.433 143 Y N 4.483 124.840 120.300 0.094 0.000 2.636 143 Y HA 0.110 4.659 4.550 -0.002 0.000 0.334 143 Y C -0.860 175.110 175.900 0.116 0.000 1.286 143 Y CA -0.325 57.840 58.100 0.107 0.000 1.688 143 Y CB -0.844 37.659 38.460 0.072 0.000 1.662 143 Y HN 0.488 nan 8.280 nan 0.000 0.465 144 N N 1.424 120.122 118.700 -0.003 0.000 3.179 144 N HA 0.326 5.065 4.740 -0.002 0.000 0.250 144 N C -2.358 173.243 175.510 0.152 0.000 1.507 144 N CA -1.075 51.981 53.050 0.010 0.000 0.883 144 N CB 1.173 39.699 38.487 0.064 0.000 1.435 144 N HN 0.154 nan 8.380 nan 0.000 0.532 145 Y N -0.025 120.280 120.300 0.007 0.000 2.323 145 Y HA 0.442 4.991 4.550 -0.002 0.000 0.322 145 Y C -1.592 174.343 175.900 0.057 0.000 1.133 145 Y CA -0.747 57.385 58.100 0.053 0.000 1.093 145 Y CB 1.217 39.704 38.460 0.046 0.000 1.203 145 Y HN 0.558 nan 8.280 nan 0.000 0.427 146 N N 3.239 121.788 118.700 -0.251 0.000 2.525 146 N HA 0.182 4.921 4.740 -0.002 0.000 0.271 146 N C -0.374 175.087 175.510 -0.082 0.000 1.194 146 N CA -0.067 52.907 53.050 -0.128 0.000 0.964 146 N CB 1.384 39.792 38.487 -0.133 0.000 1.126 146 N HN 0.546 nan 8.380 nan 0.000 0.452 147 S N 1.235 116.953 115.700 0.029 0.000 2.572 147 S HA 0.166 4.635 4.470 -0.002 0.000 0.279 147 S C 0.190 174.816 174.600 0.044 0.000 1.341 147 S CA -0.330 57.899 58.200 0.048 0.000 1.043 147 S CB 0.158 63.371 63.200 0.021 0.000 0.887 147 S HN 0.740 nan 8.310 nan 0.000 0.516 148 H N 0.273 119.298 119.070 -0.075 0.000 2.917 148 H HA 0.393 4.948 4.556 -0.002 0.000 0.299 148 H C -1.617 173.622 175.328 -0.148 0.000 1.418 148 H CA -0.988 54.993 56.048 -0.110 0.000 1.138 148 H CB 0.415 30.092 29.762 -0.141 0.000 1.830 148 H HN 0.594 nan 8.280 nan 0.000 0.514 149 N N -0.420 118.170 118.700 -0.184 0.000 2.472 149 N HA 0.501 5.240 4.740 -0.002 0.000 0.289 149 N C -1.131 174.131 175.510 -0.414 0.000 1.156 149 N CA -0.893 51.927 53.050 -0.383 0.000 0.940 149 N CB 2.626 40.752 38.487 -0.601 0.000 1.200 149 N HN 0.218 nan 8.380 nan 0.000 0.511 150 V N 2.416 121.985 119.914 -0.575 0.000 2.409 150 V HA 0.261 4.380 4.120 -0.002 0.000 0.290 150 V C -1.294 174.543 176.094 -0.428 0.000 1.017 150 V CA -0.645 61.359 62.300 -0.494 0.000 0.841 150 V CB 0.307 31.819 31.823 -0.517 0.000 1.003 150 V HN 0.567 nan 8.190 nan 0.000 0.426 151 Y N 5.132 125.500 120.300 0.114 0.000 2.327 151 Y HA 0.594 5.144 4.550 -0.002 0.000 0.336 151 Y C 0.363 176.280 175.900 0.028 0.000 1.035 151 Y CA -0.472 57.669 58.100 0.068 0.000 1.165 151 Y CB 1.005 39.501 38.460 0.061 0.000 1.181 151 Y HN 0.432 nan 8.280 nan 0.000 0.494 152 I N 4.978 125.547 120.570 -0.002 0.000 2.474 152 I HA 0.502 4.671 4.170 -0.002 0.000 0.294 152 I C -0.443 175.652 176.117 -0.037 0.000 1.005 152 I CA -0.637 60.617 61.300 -0.077 0.000 1.113 152 I CB 1.573 39.392 38.000 -0.301 0.000 1.289 152 I HN 0.522 nan 8.210 nan 0.000 0.436 153 M N 3.899 123.499 119.600 0.000 0.000 2.550 153 M HA 0.589 5.068 4.480 -0.002 0.000 0.292 153 M C -0.484 175.805 176.300 -0.018 0.000 1.221 153 M CA -0.682 54.631 55.300 0.022 0.000 0.873 153 M CB 2.410 35.032 32.600 0.037 0.000 1.727 153 M HN 0.618 nan 8.290 nan 0.000 0.459 154 A N 0.861 123.682 122.820 0.002 0.000 2.407 154 A HA 0.359 4.678 4.320 -0.002 0.000 0.248 154 A C -0.593 176.965 177.584 -0.044 0.000 1.082 154 A CA 0.067 52.083 52.037 -0.035 0.000 0.785 154 A CB 0.109 19.114 19.000 0.008 0.000 1.020 154 A HN 0.770 nan 8.150 nan 0.000 0.489 155 D N 1.035 121.388 120.400 -0.078 0.000 2.441 155 D HA 0.248 4.887 4.640 -0.002 0.000 0.287 155 D C 0.943 177.217 176.300 -0.043 0.000 1.198 155 D CA -0.526 53.441 54.000 -0.056 0.000 0.894 155 D CB 0.612 41.366 40.800 -0.076 0.000 1.070 155 D HN 0.469 nan 8.370 nan 0.000 0.499 156 K N 1.137 121.526 120.400 -0.019 0.000 2.113 156 K HA -0.226 4.093 4.320 -0.002 0.000 0.208 156 K C 1.473 178.073 176.600 -0.000 0.000 1.047 156 K CA 1.371 57.655 56.287 -0.005 0.000 0.928 156 K CB -0.253 32.249 32.500 0.005 0.000 0.716 156 K HN 0.182 nan 8.250 nan 0.000 0.446 157 Q N 0.755 120.555 119.800 -0.002 0.000 2.234 157 Q HA -0.059 4.280 4.340 -0.002 0.000 0.206 157 Q C 1.082 177.086 176.000 0.006 0.000 0.980 157 Q CA 1.211 57.016 55.803 0.004 0.000 0.869 157 Q CB -0.092 28.648 28.738 0.003 0.000 0.912 157 Q HN 0.415 nan 8.270 nan 0.000 0.436 158 K N 0.369 120.768 120.400 -0.002 0.000 2.387 158 K HA 0.063 4.382 4.320 -0.002 0.000 0.203 158 K C 0.097 176.705 176.600 0.013 0.000 1.030 158 K CA -0.311 55.978 56.287 0.004 0.000 1.099 158 K CB 0.259 32.755 32.500 -0.008 0.000 0.863 158 K HN 0.095 nan 8.250 nan 0.000 0.529 159 N N 0.910 119.618 118.700 0.012 0.000 2.721 159 N HA -0.187 4.552 4.740 -0.002 0.000 0.249 159 N C -0.146 175.390 175.510 0.043 0.000 1.072 159 N CA 1.110 54.184 53.050 0.041 0.000 0.710 159 N CB -0.849 37.679 38.487 0.068 0.000 0.993 159 N HN 0.477 nan 8.380 nan 0.000 0.547 160 G N -1.159 107.583 108.800 -0.097 0.000 3.003 160 G HA2 0.722 4.681 3.960 -0.002 0.000 0.243 160 G HA3 0.722 4.681 3.960 -0.002 0.000 0.243 160 G C -0.618 173.953 174.900 -0.547 0.000 1.176 160 G CA -0.262 44.599 45.100 -0.398 0.000 0.812 160 G HN 0.558 nan 8.290 nan 0.000 0.584 161 I N -2.474 117.674 120.570 -0.702 0.000 2.934 161 I HA 0.771 4.940 4.170 -0.002 0.000 0.306 161 I C -1.203 174.769 176.117 -0.241 0.000 1.110 161 I CA -1.161 59.857 61.300 -0.470 0.000 1.019 161 I CB 2.609 40.234 38.000 -0.625 0.000 1.227 161 I HN 0.193 nan 8.210 nan 0.000 0.434 162 K N 2.818 123.150 120.400 -0.113 0.000 2.270 162 K HA 0.786 5.105 4.320 -0.002 0.000 0.255 162 K C -1.479 175.143 176.600 0.038 0.000 0.936 162 K CA -0.809 55.470 56.287 -0.012 0.000 0.809 162 K CB 2.870 35.382 32.500 0.021 0.000 1.131 162 K HN 0.466 nan 8.250 nan 0.000 0.427 163 V N 3.304 123.279 119.914 0.102 0.000 2.789 163 V HA 0.441 4.560 4.120 -0.002 0.000 0.311 163 V C -0.817 175.390 176.094 0.190 0.000 1.073 163 V CA -1.003 61.404 62.300 0.178 0.000 0.921 163 V CB 1.968 33.941 31.823 0.249 0.000 1.009 163 V HN 0.974 nan 8.190 nan 0.000 0.426 164 N N 3.208 122.052 118.700 0.240 0.000 2.277 164 N HA 0.742 5.481 4.740 -0.002 0.000 0.286 164 N C -1.372 174.345 175.510 0.345 0.000 1.140 164 N CA -0.437 52.663 53.050 0.083 0.000 0.799 164 N CB 3.339 41.800 38.487 -0.044 0.000 1.596 164 N HN 0.623 nan 8.380 nan 0.000 0.473 165 F N -2.138 117.796 119.950 -0.026 0.000 2.799 165 F HA 0.552 5.078 4.527 -0.002 0.000 0.316 165 F C -1.720 174.022 175.800 -0.097 0.000 1.155 165 F CA -1.062 56.953 58.000 0.024 0.000 0.916 165 F CB 1.133 40.156 39.000 0.038 0.000 1.294 165 F HN 0.305 nan 8.300 nan 0.000 0.447 166 K N 2.055 122.513 120.400 0.097 0.000 2.221 166 K HA 0.703 5.021 4.320 -0.002 0.000 0.258 166 K C -1.462 175.075 176.600 -0.104 0.000 0.944 166 K CA -0.894 55.360 56.287 -0.055 0.000 0.823 166 K CB 2.252 34.728 32.500 -0.039 0.000 1.113 166 K HN 0.436 nan 8.250 nan 0.000 0.431 167 I N 2.650 123.092 120.570 -0.214 0.000 2.474 167 I HA 0.355 4.523 4.170 -0.002 0.000 0.294 167 I C -0.219 175.698 176.117 -0.333 0.000 1.005 167 I CA -0.832 60.231 61.300 -0.394 0.000 1.113 167 I CB 1.694 39.405 38.000 -0.480 0.000 1.289 167 I HN 0.503 nan 8.210 nan 0.000 0.436 168 R N 5.087 125.384 120.500 -0.338 0.000 2.320 168 R HA 0.384 4.723 4.340 -0.002 0.000 0.319 168 R C -0.591 175.572 176.300 -0.228 0.000 0.969 168 R CA -0.781 55.193 56.100 -0.211 0.000 0.857 168 R CB 1.293 31.529 30.300 -0.108 0.000 1.160 168 R HN 0.516 nan 8.270 nan 0.000 0.491 169 H N 1.621 120.701 119.070 0.017 0.000 2.615 169 H HA 0.101 4.656 4.556 -0.002 0.000 0.363 169 H C -0.148 175.204 175.328 0.041 0.000 1.148 169 H CA -0.004 56.073 56.048 0.048 0.000 1.401 169 H CB 0.960 30.799 29.762 0.128 0.000 1.461 169 H HN 0.454 nan 8.280 nan 0.000 0.588 170 N N 2.040 120.844 118.700 0.174 0.000 2.414 170 N HA 0.224 4.963 4.740 -0.002 0.000 0.256 170 N C -0.089 175.486 175.510 0.108 0.000 1.029 170 N CA -0.318 52.797 53.050 0.109 0.000 0.948 170 N CB 1.139 39.677 38.487 0.085 0.000 1.102 170 N HN 0.320 nan 8.380 nan 0.000 0.496 171 I N 1.523 122.145 120.570 0.087 0.000 2.581 171 I HA -0.001 4.168 4.170 -0.002 0.000 0.288 171 I C 1.499 177.652 176.117 0.061 0.000 1.047 171 I CA -0.204 61.139 61.300 0.072 0.000 1.374 171 I CB 0.991 39.028 38.000 0.061 0.000 1.423 171 I HN 0.583 nan 8.210 nan 0.000 0.549 172 E N 2.418 122.652 120.200 0.056 0.000 2.209 172 E HA -0.240 4.109 4.350 -0.002 0.000 0.196 172 E C 0.919 177.543 176.600 0.040 0.000 0.993 172 E CA 1.275 57.705 56.400 0.050 0.000 0.819 172 E CB -0.086 29.642 29.700 0.047 0.000 0.745 172 E HN 0.714 nan 8.360 nan 0.000 0.477 173 D N -0.907 119.514 120.400 0.036 0.000 2.349 173 D HA -0.004 4.635 4.640 -0.002 0.000 0.224 173 D C 1.277 177.594 176.300 0.029 0.000 1.029 173 D CA 0.808 54.826 54.000 0.030 0.000 0.879 173 D CB 0.314 41.130 40.800 0.026 0.000 0.906 173 D HN 0.216 nan 8.370 nan 0.000 0.528 174 G N -0.836 107.984 108.800 0.034 0.000 2.213 174 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.226 174 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.226 174 G C 0.448 175.367 174.900 0.030 0.000 0.992 174 G CA 0.299 45.418 45.100 0.031 0.000 0.632 174 G HN 0.608 nan 8.290 nan 0.000 0.511 175 S N -0.805 114.914 115.700 0.033 0.000 2.632 175 S HA 0.775 5.244 4.470 -0.002 0.000 0.267 175 S C 0.482 175.107 174.600 0.042 0.000 1.193 175 S CA 0.481 58.701 58.200 0.033 0.000 1.003 175 S CB 1.150 64.369 63.200 0.032 0.000 1.073 175 S HN 1.659 nan 8.310 nan 0.000 0.553 176 V N 0.779 120.719 119.914 0.043 0.000 2.789 176 V HA 0.710 4.829 4.120 -0.002 0.000 0.311 176 V C -1.172 174.965 176.094 0.072 0.000 1.073 176 V CA -0.975 61.357 62.300 0.053 0.000 0.921 176 V CB 1.440 33.279 31.823 0.026 0.000 1.009 176 V HN 0.761 nan 8.190 nan 0.000 0.426 177 Q N 3.077 122.947 119.800 0.116 0.000 2.431 177 Q HA 0.574 4.913 4.340 -0.002 0.000 0.249 177 Q C -1.022 175.077 176.000 0.165 0.000 1.025 177 Q CA -0.442 55.462 55.803 0.168 0.000 0.835 177 Q CB 1.292 30.175 28.738 0.243 0.000 1.207 177 Q HN 0.959 nan 8.270 nan 0.000 0.490 178 L N 3.190 124.471 121.223 0.097 0.000 2.453 178 L HA 0.619 4.958 4.340 -0.002 0.000 0.272 178 L C -0.889 175.995 176.870 0.024 0.000 1.182 178 L CA 0.530 55.387 54.840 0.029 0.000 0.858 178 L CB 0.834 42.898 42.059 0.007 0.000 1.120 178 L HN 0.729 nan 8.230 nan 0.000 0.474 179 A N 4.671 127.434 122.820 -0.095 0.000 2.466 179 A HA 0.393 4.711 4.320 -0.002 0.000 0.291 179 A C -0.942 176.535 177.584 -0.179 0.000 1.234 179 A CA -0.722 51.132 52.037 -0.305 0.000 0.752 179 A CB 0.061 18.844 19.000 -0.361 0.000 1.153 179 A HN 0.699 nan 8.150 nan 0.000 0.458 180 D N 2.082 122.383 120.400 -0.166 0.000 2.325 180 D HA 0.244 4.883 4.640 -0.002 0.000 0.251 180 D C -0.613 175.529 176.300 -0.263 0.000 1.196 180 D CA 0.724 54.646 54.000 -0.129 0.000 0.866 180 D CB 0.630 41.460 40.800 0.051 0.000 1.101 180 D HN 0.554 nan 8.370 nan 0.000 0.476 181 H N 1.756 120.424 119.070 -0.670 0.000 2.488 181 H HA 0.282 4.837 4.556 -0.002 0.000 0.322 181 H C -0.745 174.084 175.328 -0.831 0.000 1.078 181 H CA -0.201 55.386 56.048 -0.767 0.000 1.260 181 H CB 0.521 29.436 29.762 -1.411 0.000 1.425 181 H HN 0.293 nan 8.280 nan 0.000 0.471 182 Y N 1.586 121.820 120.300 -0.110 0.000 2.350 182 Y HA 0.328 4.877 4.550 -0.002 0.000 0.338 182 Y C 0.046 175.947 175.900 0.002 0.000 0.961 182 Y CA -0.636 57.455 58.100 -0.015 0.000 1.100 182 Y CB 1.707 40.196 38.460 0.049 0.000 1.179 182 Y HN 0.554 nan 8.280 nan 0.000 0.454 183 Q N 2.822 122.714 119.800 0.153 0.000 2.389 183 Q HA 0.610 4.949 4.340 -0.002 0.000 0.277 183 Q C -1.836 174.240 176.000 0.127 0.000 1.082 183 Q CA -0.887 55.008 55.803 0.154 0.000 0.810 183 Q CB 2.316 31.180 28.738 0.211 0.000 1.374 183 Q HN 0.777 nan 8.270 nan 0.000 0.422 184 Q N 1.828 121.690 119.800 0.105 0.000 2.345 184 Q HA 0.511 4.849 4.340 -0.002 0.000 0.275 184 Q C -1.672 174.353 176.000 0.042 0.000 1.063 184 Q CA -0.847 54.982 55.803 0.044 0.000 0.819 184 Q CB 2.368 31.131 28.738 0.041 0.000 1.356 184 Q HN 0.556 nan 8.270 nan 0.000 0.418 185 N N 0.568 119.225 118.700 -0.072 0.000 2.295 185 N HA 0.582 5.321 4.740 -0.002 0.000 0.293 185 N C -1.624 173.823 175.510 -0.106 0.000 1.040 185 N CA -0.521 52.498 53.050 -0.052 0.000 0.840 185 N CB 2.199 40.559 38.487 -0.212 0.000 1.468 185 N HN 0.580 nan 8.380 nan 0.000 0.478 186 T N -1.599 113.042 114.554 0.145 0.000 2.909 186 T HA 0.645 4.994 4.350 -0.002 0.000 0.299 186 T C -3.088 171.831 174.700 0.365 0.000 1.073 186 T CA -2.122 60.093 62.100 0.192 0.000 0.999 186 T CB 2.342 71.279 68.868 0.114 0.000 1.098 186 T HN 0.119 nan 8.240 nan 0.000 0.477 187 P HA 0.370 nan 4.420 nan 0.000 0.274 187 P C 0.510 177.925 177.300 0.192 0.000 1.231 187 P CA -0.589 62.687 63.100 0.294 0.000 0.790 187 P CB 1.143 32.965 31.700 0.203 0.000 0.951 188 I N 0.327 120.993 120.570 0.159 0.000 2.400 188 I HA 0.034 4.203 4.170 -0.002 0.000 0.248 188 I C 1.702 177.867 176.117 0.079 0.000 1.109 188 I CA 0.858 62.222 61.300 0.108 0.000 1.425 188 I CB -0.603 37.449 38.000 0.086 0.000 1.094 188 I HN 0.432 nan 8.210 nan 0.000 0.425 189 G N 0.645 109.488 108.800 0.072 0.000 2.621 189 G HA2 0.021 3.980 3.960 -0.002 0.000 0.271 189 G HA3 0.021 3.980 3.960 -0.002 0.000 0.271 189 G C 0.257 175.187 174.900 0.051 0.000 1.236 189 G CA 0.057 45.188 45.100 0.051 0.000 0.958 189 G HN 0.393 nan 8.290 nan 0.000 0.512 190 D N -0.899 119.523 120.400 0.037 0.000 2.398 190 D HA 0.127 4.766 4.640 -0.002 0.000 0.210 190 D C 1.123 177.440 176.300 0.027 0.000 1.094 190 D CA 0.013 54.034 54.000 0.035 0.000 0.839 190 D CB -0.120 40.696 40.800 0.028 0.000 0.963 190 D HN 0.454 nan 8.370 nan 0.000 0.506 191 G N 1.807 110.620 108.800 0.021 0.000 2.667 191 G HA2 0.359 4.318 3.960 -0.002 0.000 0.250 191 G HA3 0.359 4.318 3.960 -0.002 0.000 0.250 191 G C -2.113 172.793 174.900 0.009 0.000 1.212 191 G CA -0.768 44.338 45.100 0.010 0.000 0.874 191 G HN 0.095 nan 8.290 nan 0.000 0.561 192 P HA 0.328 nan 4.420 nan 0.000 0.275 192 P C -0.179 177.111 177.300 -0.016 0.000 1.228 192 P CA -0.204 62.896 63.100 -0.000 0.000 0.786 192 P CB 1.397 33.092 31.700 -0.007 0.000 0.927 193 V N -0.063 119.851 119.914 -0.000 0.000 3.113 193 V HA 0.544 4.663 4.120 -0.002 0.000 0.316 193 V C -0.268 175.826 176.094 -0.001 0.000 1.125 193 V CA -1.325 60.954 62.300 -0.035 0.000 1.026 193 V CB 1.627 33.455 31.823 0.007 0.000 1.080 193 V HN 0.271 nan 8.190 nan 0.000 0.444 194 L N 2.489 123.692 121.223 -0.033 0.000 2.265 194 L HA 0.486 4.825 4.340 -0.002 0.000 0.288 194 L C -0.527 176.395 176.870 0.086 0.000 1.058 194 L CA -0.248 54.579 54.840 -0.022 0.000 0.809 194 L CB 0.975 42.965 42.059 -0.116 0.000 1.179 194 L HN 0.483 nan 8.230 nan 0.000 0.429 195 L N 6.329 127.588 121.223 0.060 0.000 2.264 195 L HA 0.472 4.810 4.340 -0.002 0.000 0.289 195 L C -1.908 175.010 176.870 0.081 0.000 1.044 195 L CA -1.693 53.187 54.840 0.067 0.000 0.807 195 L CB 1.229 43.314 42.059 0.043 0.000 1.192 195 L HN 0.409 nan 8.230 nan 0.000 0.425 196 P HA 0.259 nan 4.420 nan 0.000 0.282 196 P C -1.082 176.386 177.300 0.280 0.000 1.259 196 P CA -0.632 62.643 63.100 0.292 0.000 0.826 196 P CB 1.484 33.404 31.700 0.368 0.000 1.064 197 D N 0.598 121.209 120.400 0.350 0.000 2.358 197 D HA 0.137 4.776 4.640 -0.002 0.000 0.244 197 D C 0.230 176.630 176.300 0.166 0.000 1.163 197 D CA 0.091 54.178 54.000 0.146 0.000 0.945 197 D CB 0.213 41.026 40.800 0.022 0.000 1.152 197 D HN 0.248 nan 8.370 nan 0.000 0.451 198 N N 1.633 120.409 118.700 0.127 0.000 2.412 198 N HA 0.061 4.800 4.740 -0.002 0.000 0.254 198 N C 0.157 175.791 175.510 0.206 0.000 1.232 198 N CA 0.523 53.661 53.050 0.148 0.000 0.880 198 N CB 0.236 38.790 38.487 0.112 0.000 1.076 198 N HN 0.468 nan 8.380 nan 0.000 0.458 199 H N -0.871 118.253 119.070 0.090 0.000 2.917 199 H HA 0.397 4.952 4.556 -0.002 0.000 0.269 199 H C -1.316 174.102 175.328 0.150 0.000 1.488 199 H CA -0.847 55.237 56.048 0.060 0.000 1.173 199 H CB 0.670 30.372 29.762 -0.099 0.000 1.868 199 H HN 0.532 nan 8.280 nan 0.000 0.600 200 Y N -0.508 119.722 120.300 -0.117 0.000 2.644 200 Y HA 0.716 5.265 4.550 -0.002 0.000 0.338 200 Y C -1.802 173.957 175.900 -0.235 0.000 1.119 200 Y CA -1.464 56.443 58.100 -0.323 0.000 1.060 200 Y CB 1.545 39.701 38.460 -0.506 0.000 1.294 200 Y HN 0.521 nan 8.280 nan 0.000 0.472 201 L N 2.453 123.572 121.223 -0.173 0.000 2.333 201 L HA 0.529 4.868 4.340 -0.002 0.000 0.280 201 L C -0.205 176.575 176.870 -0.151 0.000 1.004 201 L CA -1.018 53.691 54.840 -0.218 0.000 0.820 201 L CB 2.054 43.989 42.059 -0.207 0.000 1.247 201 L HN 0.804 nan 8.230 nan 0.000 0.416 202 S N 1.779 117.405 115.700 -0.123 0.000 2.452 202 S HA 0.489 4.958 4.470 -0.002 0.000 0.284 202 S C -0.279 174.220 174.600 -0.168 0.000 1.171 202 S CA -0.258 57.889 58.200 -0.088 0.000 1.064 202 S CB 0.443 63.648 63.200 0.008 0.000 0.967 202 S HN 0.600 nan 8.310 nan 0.000 0.484 203 T N 5.513 119.890 114.554 -0.296 0.000 2.824 203 T HA 0.525 4.874 4.350 -0.002 0.000 0.282 203 T C -0.826 173.802 174.700 -0.121 0.000 0.993 203 T CA -0.743 61.206 62.100 -0.251 0.000 0.967 203 T CB 1.467 70.074 68.868 -0.435 0.000 0.960 203 T HN 0.791 nan 8.240 nan 0.000 0.441 204 Q N 0.765 120.585 119.800 0.033 0.000 2.397 204 Q HA 0.829 5.168 4.340 -0.002 0.000 0.275 204 Q C -1.341 174.748 176.000 0.148 0.000 1.090 204 Q CA -0.978 54.902 55.803 0.128 0.000 0.809 204 Q CB 2.253 31.067 28.738 0.127 0.000 1.362 204 Q HN 0.481 nan 8.270 nan 0.000 0.431 205 S N 0.497 116.309 115.700 0.188 0.000 2.546 205 S HA 0.764 5.232 4.470 -0.002 0.000 0.272 205 S C -1.782 172.869 174.600 0.086 0.000 1.140 205 S CA -0.277 57.959 58.200 0.060 0.000 0.920 205 S CB 1.681 64.778 63.200 -0.172 0.000 1.083 205 S HN 0.869 nan 8.310 nan 0.000 0.476 206 A N 4.864 127.707 122.820 0.038 0.000 2.303 206 A HA 0.774 5.093 4.320 -0.002 0.000 0.320 206 A C -0.891 176.671 177.584 -0.035 0.000 1.192 206 A CA -0.590 51.465 52.037 0.030 0.000 0.821 206 A CB 0.446 19.482 19.000 0.060 0.000 1.188 206 A HN 0.796 nan 8.150 nan 0.000 0.492 207 L N 2.689 123.853 121.223 -0.098 0.000 2.317 207 L HA 0.682 5.021 4.340 -0.002 0.000 0.281 207 L C 0.486 177.325 176.870 -0.051 0.000 1.024 207 L CA -0.334 54.373 54.840 -0.221 0.000 0.810 207 L CB 1.751 43.410 42.059 -0.666 0.000 1.240 207 L HN 0.916 nan 8.230 nan 0.000 0.427 208 S N 1.819 117.584 115.700 0.107 0.000 2.776 208 S HA 0.704 5.173 4.470 -0.002 0.000 0.292 208 S C -1.216 173.507 174.600 0.206 0.000 1.187 208 S CA -1.130 57.201 58.200 0.218 0.000 0.834 208 S CB 2.593 65.855 63.200 0.103 0.000 1.199 208 S HN 0.359 nan 8.310 nan 0.000 0.514 209 K N 0.983 121.456 120.400 0.121 0.000 2.318 209 K HA 0.470 4.789 4.320 -0.002 0.000 0.249 209 K C -1.686 175.039 176.600 0.207 0.000 0.942 209 K CA -0.514 55.840 56.287 0.111 0.000 0.808 209 K CB 1.817 34.304 32.500 -0.021 0.000 1.189 209 K HN 0.790 nan 8.250 nan 0.000 0.428 210 D N 3.810 124.441 120.400 0.385 0.000 2.339 210 D HA 0.111 4.749 4.640 -0.002 0.000 0.241 210 D C -1.332 174.984 176.300 0.027 0.000 1.183 210 D CA -2.039 52.000 54.000 0.065 0.000 0.859 210 D CB 1.163 41.879 40.800 -0.140 0.000 1.067 210 D HN 0.110 nan 8.370 nan 0.000 0.484 211 P HA -0.120 nan 4.420 nan 0.000 0.221 211 P C 0.070 177.357 177.300 -0.021 0.000 1.145 211 P CA 0.929 64.033 63.100 0.008 0.000 0.795 211 P CB 0.280 31.983 31.700 0.005 0.000 0.775 212 N N -0.808 117.860 118.700 -0.052 0.000 2.270 212 N HA 0.034 4.773 4.740 -0.002 0.000 0.198 212 N C 0.174 175.621 175.510 -0.105 0.000 1.117 212 N CA -0.137 52.874 53.050 -0.064 0.000 0.845 212 N CB 0.056 38.508 38.487 -0.058 0.000 0.980 212 N HN 0.078 nan 8.380 nan 0.000 0.486 213 E N 1.139 121.233 120.200 -0.177 0.000 2.134 213 E HA 0.175 4.524 4.350 -0.002 0.000 0.278 213 E C 0.287 176.792 176.600 -0.158 0.000 0.959 213 E CA -0.282 55.945 56.400 -0.288 0.000 0.783 213 E CB 0.616 29.863 29.700 -0.755 0.000 1.095 213 E HN -0.157 nan 8.360 nan 0.000 0.399 214 K N 3.254 123.606 120.400 -0.080 0.000 2.356 214 K HA 0.177 4.496 4.320 -0.002 0.000 0.195 214 K C 0.251 176.873 176.600 0.037 0.000 1.037 214 K CA 0.203 56.485 56.287 -0.008 0.000 1.014 214 K CB 0.198 32.693 32.500 -0.009 0.000 0.815 214 K HN 0.421 nan 8.250 nan 0.000 0.507 215 R N 1.514 122.032 120.500 0.030 0.000 2.707 215 R HA 0.054 4.393 4.340 -0.002 0.000 0.270 215 R C 0.028 176.470 176.300 0.237 0.000 1.083 215 R CA -0.422 55.739 56.100 0.101 0.000 1.182 215 R CB 0.282 30.633 30.300 0.085 0.000 1.084 215 R HN -0.070 nan 8.270 nan 0.000 0.528 216 D N 1.797 122.350 120.400 0.255 0.000 2.383 216 D HA 0.028 4.666 4.640 -0.002 0.000 0.252 216 D C -0.506 176.105 176.300 0.519 0.000 1.166 216 D CA 0.568 54.783 54.000 0.358 0.000 0.879 216 D CB 0.362 41.340 40.800 0.298 0.000 1.164 216 D HN 0.540 nan 8.370 nan 0.000 0.462 217 H N 1.411 120.567 119.070 0.144 0.000 2.948 217 H HA 0.510 5.065 4.556 -0.001 0.000 0.315 217 H C -1.647 173.136 175.328 -0.907 0.000 1.360 217 H CA -1.116 54.768 56.048 -0.273 0.000 1.125 217 H CB 0.943 30.628 29.762 -0.129 0.000 1.844 217 H HN 0.418 nan 8.280 nan 0.000 0.529 218 M N 2.211 121.240 119.600 -0.952 0.000 2.277 218 M HA 0.447 4.926 4.480 -0.002 0.000 0.282 218 M C -2.122 174.096 176.300 -0.137 0.000 1.074 218 M CA -0.708 54.188 55.300 -0.673 0.000 0.954 218 M CB 1.999 34.059 32.600 -0.900 0.000 1.672 218 M HN 0.381 nan 8.290 nan 0.000 0.471 219 V N 5.579 125.483 119.914 -0.016 0.000 2.472 219 V HA 0.646 4.765 4.120 -0.002 0.000 0.290 219 V C -0.743 175.358 176.094 0.011 0.000 1.037 219 V CA -0.652 61.659 62.300 0.018 0.000 0.908 219 V CB 1.678 33.527 31.823 0.044 0.000 0.985 219 V HN 0.855 nan 8.190 nan 0.000 0.454 220 L N 5.678 126.903 121.223 0.004 0.000 2.431 220 L HA 0.765 5.103 4.340 -0.002 0.000 0.266 220 L C -1.695 175.138 176.870 -0.062 0.000 0.978 220 L CA -0.747 54.087 54.840 -0.008 0.000 0.822 220 L CB 1.973 44.087 42.059 0.091 0.000 1.310 220 L HN 0.621 nan 8.230 nan 0.000 0.409 221 L N 4.232 125.405 121.223 -0.082 0.000 2.372 221 L HA 0.610 4.949 4.340 -0.002 0.000 0.274 221 L C -1.103 175.650 176.870 -0.194 0.000 0.988 221 L CA 0.217 54.967 54.840 -0.149 0.000 0.833 221 L CB 1.678 43.702 42.059 -0.060 0.000 1.236 221 L HN 0.765 nan 8.230 nan 0.000 0.410 222 E N 3.944 123.925 120.200 -0.366 0.000 2.272 222 E HA 0.544 4.893 4.350 -0.002 0.000 0.269 222 E C -1.896 174.369 176.600 -0.557 0.000 0.877 222 E CA -0.611 55.607 56.400 -0.304 0.000 0.755 222 E CB 1.459 31.046 29.700 -0.189 0.000 1.192 222 E HN 0.513 nan 8.360 nan 0.000 0.422 223 F N 2.441 122.379 119.950 -0.020 0.000 2.507 223 F HA 0.507 5.033 4.527 -0.002 0.000 0.325 223 F C -0.661 175.114 175.800 -0.043 0.000 1.116 223 F CA -0.730 57.263 58.000 -0.012 0.000 0.930 223 F CB 2.073 41.072 39.000 -0.002 0.000 1.146 223 F HN 0.135 nan 8.300 nan 0.000 0.447 224 V N 2.104 122.085 119.914 0.112 0.000 2.623 224 V HA 0.611 4.730 4.120 -0.002 0.000 0.304 224 V C -0.693 175.385 176.094 -0.025 0.000 1.054 224 V CA -0.638 61.659 62.300 -0.004 0.000 0.882 224 V CB 2.096 33.879 31.823 -0.068 0.000 1.002 224 V HN 0.805 nan 8.190 nan 0.000 0.424 225 T N 3.399 117.900 114.554 -0.088 0.000 2.861 225 T HA 0.737 5.086 4.350 -0.002 0.000 0.287 225 T C 0.049 174.576 174.700 -0.288 0.000 1.003 225 T CA -0.326 61.684 62.100 -0.150 0.000 0.977 225 T CB 1.882 70.695 68.868 -0.091 0.000 0.996 225 T HN 0.969 nan 8.240 nan 0.000 0.448 226 A N 2.101 124.647 122.820 -0.457 0.000 2.371 226 A HA 0.898 5.217 4.320 -0.002 0.000 0.257 226 A C 0.291 177.576 177.584 -0.497 0.000 1.089 226 A CA -0.220 51.453 52.037 -0.606 0.000 0.794 226 A CB 0.116 18.382 19.000 -1.224 0.000 1.029 226 A HN 1.290 nan 8.150 nan 0.000 0.488 227 A N -0.280 122.170 122.820 -0.617 0.000 2.493 227 A HA 0.787 5.106 4.320 -0.002 0.000 0.300 227 A C 0.584 177.766 177.584 -0.671 0.000 1.152 227 A CA 0.004 51.675 52.037 -0.609 0.000 0.643 227 A CB 0.009 18.617 19.000 -0.652 0.000 1.316 227 A HN 2.622 nan 8.150 nan 0.000 0.469 228 G N -1.447 107.162 108.800 -0.317 0.000 2.195 228 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.224 228 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.224 228 G C -0.083 174.848 174.900 0.051 0.000 0.990 228 G CA 0.262 45.365 45.100 0.005 0.000 0.639 228 G HN 1.111 nan 8.290 nan 0.000 0.514 229 I N 1.790 122.363 120.570 0.005 0.000 2.466 229 I HA 0.500 4.669 4.170 -0.002 0.000 0.289 229 I C 1.024 177.248 176.117 0.177 0.000 1.026 229 I CA -0.123 61.200 61.300 0.040 0.000 1.078 229 I CB 1.901 39.846 38.000 -0.090 0.000 1.249 229 I HN 0.680 nan 8.210 nan 0.000 0.429 230 T N 0.000 114.626 114.554 0.119 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.137 62.100 0.062 0.000 1.349 230 T CB 0.000 68.878 68.868 0.017 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658