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 1oxd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG KLTLKFICTT DATA SEQUENCE GKLPVPWPTL VTTLXXXVQC FSRYPDHMKR HDFFKSAMPE GYVQERTIFF DATA SEQUENCE KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK LEYNYISHNV DATA SEQUENCE YITADKQKNG IKANFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTQSALSKD PNEKRDHMVL LEFVTAAGI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 S N 0.298 115.959 115.700 -0.065 0.000 2.584 2 S HA 0.351 4.820 4.470 -0.002 0.000 0.270 2 S C 0.898 175.481 174.600 -0.028 0.000 1.346 2 S CA -0.276 57.891 58.200 -0.056 0.000 1.018 2 S CB 1.451 64.604 63.200 -0.078 0.000 0.899 2 S HN 0.573 nan 8.310 nan 0.000 0.542 3 K N 1.437 121.822 120.400 -0.025 0.000 2.097 3 K HA -0.069 4.250 4.320 -0.002 0.000 0.206 3 K C 2.311 178.912 176.600 0.001 0.000 1.049 3 K CA 1.256 57.532 56.287 -0.018 0.000 0.933 3 K CB -0.923 31.562 32.500 -0.024 0.000 0.717 3 K HN 0.836 nan 8.250 nan 0.000 0.442 4 G N 1.534 110.347 108.800 0.022 0.000 2.422 4 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.218 4 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.218 4 G C 1.329 176.357 174.900 0.214 0.000 1.146 4 G CA 0.897 46.059 45.100 0.103 0.000 0.769 4 G HN 0.424 nan 8.290 nan 0.000 0.547 5 E N 0.586 120.862 120.200 0.128 0.000 2.160 5 E HA -0.149 4.199 4.350 -0.002 0.000 0.195 5 E C 2.174 178.890 176.600 0.194 0.000 0.991 5 E CA 1.129 57.628 56.400 0.165 0.000 0.810 5 E CB -0.171 29.541 29.700 0.019 0.000 0.742 5 E HN 0.613 nan 8.360 nan 0.000 0.466 6 E N 0.118 120.369 120.200 0.085 0.000 2.267 6 E HA -0.169 4.180 4.350 -0.002 0.000 0.197 6 E C 1.837 178.433 176.600 -0.007 0.000 0.998 6 E CA 0.743 57.162 56.400 0.032 0.000 0.830 6 E CB -0.048 29.644 29.700 -0.014 0.000 0.751 6 E HN 0.419 nan 8.360 nan 0.000 0.491 7 L N -0.395 120.799 121.223 -0.049 0.000 2.610 7 L HA -0.013 4.325 4.340 -0.002 0.000 0.232 7 L C 0.927 177.572 176.870 -0.374 0.000 1.149 7 L CA 0.379 55.020 54.840 -0.330 0.000 0.872 7 L CB 0.071 41.730 42.059 -0.667 0.000 0.992 7 L HN 0.090 nan 8.230 nan 0.000 0.447 8 F N -1.547 118.429 119.950 0.043 0.000 2.654 8 F HA 0.050 4.576 4.527 -0.002 0.000 0.303 8 F C 2.241 178.097 175.800 0.093 0.000 1.099 8 F CA 0.111 58.173 58.000 0.104 0.000 1.270 8 F CB -0.142 38.889 39.000 0.051 0.000 1.024 8 F HN 0.002 nan 8.300 nan 0.000 0.548 9 T N -2.512 112.143 114.554 0.168 0.000 2.929 9 T HA 0.133 4.482 4.350 -0.002 0.000 0.271 9 T C 1.255 176.031 174.700 0.127 0.000 1.085 9 T CA 1.006 63.178 62.100 0.120 0.000 1.125 9 T CB -0.286 68.621 68.868 0.064 0.000 0.874 9 T HN 0.228 nan 8.240 nan 0.000 0.494 10 G N 0.268 109.149 108.800 0.135 0.000 3.217 10 G HA2 0.563 4.522 3.960 -0.002 0.000 0.213 10 G HA3 0.563 4.522 3.960 -0.002 0.000 0.213 10 G C -1.140 173.869 174.900 0.181 0.000 1.294 10 G CA -0.725 44.459 45.100 0.140 0.000 0.987 10 G HN 0.210 nan 8.290 nan 0.000 0.584 11 V N 0.372 120.372 119.914 0.142 0.000 2.488 11 V HA 0.389 4.508 4.120 -0.002 0.000 0.277 11 V C -0.117 176.054 176.094 0.128 0.000 1.046 11 V CA -0.257 62.122 62.300 0.132 0.000 0.986 11 V CB 0.995 32.864 31.823 0.075 0.000 0.989 11 V HN 0.360 nan 8.190 nan 0.000 0.475 12 V N 7.805 127.824 119.914 0.175 0.000 2.448 12 V HA 0.396 4.515 4.120 -0.002 0.000 0.295 12 V C -2.377 173.782 176.094 0.109 0.000 1.025 12 V CA -2.054 60.367 62.300 0.202 0.000 0.859 12 V CB 2.058 34.131 31.823 0.416 0.000 0.988 12 V HN 0.731 nan 8.190 nan 0.000 0.431 13 P HA 0.397 nan 4.420 nan 0.000 0.275 13 P C -0.811 176.504 177.300 0.024 0.000 1.227 13 P CA 0.014 63.126 63.100 0.019 0.000 0.781 13 P CB 0.648 32.362 31.700 0.023 0.000 0.906 14 I N 2.702 123.246 120.570 -0.044 0.000 2.509 14 I HA 0.471 4.640 4.170 -0.002 0.000 0.293 14 I C -0.633 175.456 176.117 -0.047 0.000 1.020 14 I CA -0.944 60.334 61.300 -0.036 0.000 1.088 14 I CB 1.903 39.837 38.000 -0.109 0.000 1.267 14 I HN 0.140 nan 8.210 nan 0.000 0.430 15 L N 7.246 128.460 121.223 -0.014 0.000 2.410 15 L HA 0.700 5.039 4.340 -0.002 0.000 0.270 15 L C -1.265 175.624 176.870 0.032 0.000 0.983 15 L CA -0.424 54.410 54.840 -0.009 0.000 0.822 15 L CB 1.955 44.014 42.059 -0.001 0.000 1.285 15 L HN 0.316 nan 8.230 nan 0.000 0.409 16 V N 3.945 123.897 119.914 0.064 0.000 2.656 16 V HA 0.693 4.812 4.120 -0.002 0.000 0.307 16 V C -0.882 175.301 176.094 0.149 0.000 1.051 16 V CA -0.626 61.764 62.300 0.150 0.000 0.893 16 V CB 1.889 33.911 31.823 0.332 0.000 0.999 16 V HN 0.702 nan 8.190 nan 0.000 0.426 17 E N 4.353 124.626 120.200 0.121 0.000 2.246 17 E HA 0.584 4.933 4.350 -0.002 0.000 0.266 17 E C -1.314 175.332 176.600 0.077 0.000 0.880 17 E CA -0.447 56.010 56.400 0.096 0.000 0.762 17 E CB 3.166 32.899 29.700 0.056 0.000 1.180 17 E HN 0.637 nan 8.360 nan 0.000 0.416 18 L N 2.208 123.473 121.223 0.071 0.000 2.410 18 L HA 0.519 4.858 4.340 -0.002 0.000 0.270 18 L C -1.426 175.395 176.870 -0.082 0.000 0.983 18 L CA -0.598 54.247 54.840 0.007 0.000 0.822 18 L CB 1.732 43.813 42.059 0.036 0.000 1.285 18 L HN 0.221 nan 8.230 nan 0.000 0.409 19 D N 3.724 124.032 120.400 -0.154 0.000 2.391 19 D HA 0.665 5.304 4.640 -0.002 0.000 0.245 19 D C -0.340 175.702 176.300 -0.430 0.000 1.069 19 D CA -0.003 53.843 54.000 -0.257 0.000 0.831 19 D CB 2.249 42.954 40.800 -0.159 0.000 1.204 19 D HN 0.750 nan 8.370 nan 0.000 0.503 20 G N 0.519 108.816 108.800 -0.839 0.000 2.574 20 G HA2 0.516 4.475 3.960 -0.002 0.000 0.299 20 G HA3 0.516 4.475 3.960 -0.002 0.000 0.299 20 G C -1.464 172.973 174.900 -0.772 0.000 1.298 20 G CA -0.492 43.984 45.100 -1.039 0.000 0.952 20 G HN 0.295 nan 8.290 nan 0.000 0.477 21 D N 0.197 120.393 120.400 -0.340 0.000 2.470 21 D HA 0.349 4.988 4.640 -0.002 0.000 0.233 21 D C -1.345 174.987 176.300 0.054 0.000 1.372 21 D CA -0.216 53.739 54.000 -0.075 0.000 0.994 21 D CB 1.863 42.622 40.800 -0.068 0.000 1.377 21 D HN 0.185 nan 8.370 nan 0.000 0.586 22 V N 4.538 124.556 119.914 0.173 0.000 2.376 22 V HA 0.315 4.434 4.120 -0.002 0.000 0.287 22 V C 0.369 176.594 176.094 0.219 0.000 1.015 22 V CA -0.755 61.632 62.300 0.146 0.000 0.834 22 V CB 1.137 32.947 31.823 -0.022 0.000 1.001 22 V HN 0.672 nan 8.190 nan 0.000 0.428 23 N N 4.106 122.948 118.700 0.237 0.000 2.708 23 N HA -0.219 4.520 4.740 -0.002 0.000 0.249 23 N C 1.181 176.760 175.510 0.115 0.000 1.097 23 N CA 1.847 55.032 53.050 0.224 0.000 0.710 23 N CB -1.018 37.649 38.487 0.301 0.000 1.032 23 N HN 1.433 nan 8.380 nan 0.000 0.551 24 G N -2.219 106.620 108.800 0.064 0.000 2.199 24 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.254 24 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.254 24 G C -0.155 174.691 174.900 -0.089 0.000 0.982 24 G CA 0.407 45.482 45.100 -0.042 0.000 0.632 24 G HN 0.689 nan 8.290 nan 0.000 0.529 25 H N 1.670 120.769 119.070 0.048 0.000 2.934 25 H HA 0.520 5.075 4.556 -0.002 0.000 0.273 25 H C 0.617 176.034 175.328 0.149 0.000 1.121 25 H CA 0.227 56.314 56.048 0.066 0.000 1.451 25 H CB 0.591 30.368 29.762 0.025 0.000 1.469 25 H HN 0.296 nan 8.280 nan 0.000 0.476 26 K N 3.704 124.215 120.400 0.185 0.000 2.118 26 K HA 0.454 4.773 4.320 -0.002 0.000 0.267 26 K C -0.799 175.943 176.600 0.236 0.000 0.991 26 K CA -0.602 55.754 56.287 0.116 0.000 0.916 26 K CB 1.179 33.684 32.500 0.009 0.000 1.041 26 K HN 0.477 nan 8.250 nan 0.000 0.455 27 F N -2.557 117.369 119.950 -0.040 0.000 2.741 27 F HA 0.553 5.078 4.527 -0.002 0.000 0.311 27 F C -1.200 174.577 175.800 -0.040 0.000 1.149 27 F CA -1.011 56.962 58.000 -0.045 0.000 0.930 27 F CB 1.261 40.209 39.000 -0.086 0.000 1.312 27 F HN 0.265 nan 8.300 nan 0.000 0.450 28 S N 0.664 116.430 115.700 0.111 0.000 2.548 28 S HA 0.866 5.334 4.470 -0.002 0.000 0.286 28 S C -1.510 173.203 174.600 0.190 0.000 1.098 28 S CA -0.762 57.459 58.200 0.036 0.000 0.930 28 S CB 2.226 65.439 63.200 0.023 0.000 1.070 28 S HN 0.657 nan 8.310 nan 0.000 0.480 29 V N 2.371 122.396 119.914 0.184 0.000 2.709 29 V HA 0.746 4.865 4.120 -0.002 0.000 0.308 29 V C -0.469 175.783 176.094 0.264 0.000 1.062 29 V CA -0.717 61.760 62.300 0.294 0.000 0.901 29 V CB 2.135 34.178 31.823 0.366 0.000 1.003 29 V HN 0.992 nan 8.190 nan 0.000 0.425 30 S N 2.397 118.267 115.700 0.283 0.000 2.536 30 S HA 0.969 5.438 4.470 -0.002 0.000 0.298 30 S C -0.280 174.459 174.600 0.231 0.000 1.083 30 S CA -0.334 57.992 58.200 0.209 0.000 0.995 30 S CB 2.139 65.412 63.200 0.122 0.000 1.058 30 S HN 1.325 nan 8.310 nan 0.000 0.488 31 G N 0.644 109.514 108.800 0.116 0.000 2.659 31 G HA2 0.662 4.620 3.960 -0.002 0.000 0.296 31 G HA3 0.662 4.620 3.960 -0.002 0.000 0.296 31 G C -1.740 173.015 174.900 -0.242 0.000 1.369 31 G CA -0.800 44.170 45.100 -0.217 0.000 0.937 31 G HN 0.721 nan 8.290 nan 0.000 0.485 32 E N -0.641 119.348 120.200 -0.352 0.000 2.356 32 E HA 0.706 5.055 4.350 -0.002 0.000 0.275 32 E C -0.111 176.323 176.600 -0.277 0.000 0.904 32 E CA -0.756 55.505 56.400 -0.231 0.000 0.757 32 E CB 2.814 32.426 29.700 -0.146 0.000 1.232 32 E HN 0.979 nan 8.360 nan 0.000 0.442 33 G N 1.222 109.897 108.800 -0.209 0.000 2.364 33 G HA2 0.360 4.319 3.960 -0.002 0.000 0.286 33 G HA3 0.360 4.319 3.960 -0.002 0.000 0.286 33 G C -1.523 173.269 174.900 -0.179 0.000 1.241 33 G CA -0.659 44.315 45.100 -0.209 0.000 0.887 33 G HN 0.405 nan 8.290 nan 0.000 0.484 34 E N -1.495 118.579 120.200 -0.211 0.000 2.390 34 E HA 0.572 4.920 4.350 -0.002 0.000 0.277 34 E C -0.740 175.656 176.600 -0.341 0.000 0.939 34 E CA -0.866 55.409 56.400 -0.208 0.000 0.769 34 E CB 2.664 32.293 29.700 -0.118 0.000 1.251 34 E HN 0.838 nan 8.360 nan 0.000 0.450 35 G N 0.720 109.256 108.800 -0.440 0.000 2.542 35 G HA2 0.449 4.408 3.960 -0.002 0.000 0.311 35 G HA3 0.449 4.408 3.960 -0.002 0.000 0.311 35 G C -1.378 173.507 174.900 -0.025 0.000 1.298 35 G CA -0.307 44.411 45.100 -0.636 0.000 0.973 35 G HN 0.357 nan 8.290 nan 0.000 0.487 36 D N 1.522 122.005 120.400 0.137 0.000 2.378 36 D HA 0.437 5.076 4.640 -0.002 0.000 0.265 36 D C 1.260 177.782 176.300 0.370 0.000 1.229 36 D CA -0.110 54.074 54.000 0.307 0.000 0.914 36 D CB 1.244 42.222 40.800 0.298 0.000 1.140 36 D HN 0.368 nan 8.370 nan 0.000 0.516 37 A N 1.892 124.988 122.820 0.460 0.000 2.024 37 A HA -0.161 4.157 4.320 -0.002 0.000 0.220 37 A C 2.025 179.691 177.584 0.137 0.000 1.164 37 A CA 1.662 53.894 52.037 0.326 0.000 0.643 37 A CB -0.372 18.790 19.000 0.270 0.000 0.806 37 A HN 0.504 nan 8.150 nan 0.000 0.451 38 T N -1.307 113.271 114.554 0.040 0.000 2.803 38 T HA -0.167 4.182 4.350 -0.002 0.000 0.269 38 T C 0.989 175.401 174.700 -0.479 0.000 1.052 38 T CA 1.859 63.795 62.100 -0.273 0.000 1.136 38 T CB -0.394 68.189 68.868 -0.476 0.000 0.864 38 T HN 0.701 nan 8.240 nan 0.000 0.467 39 Y N -0.375 120.009 120.300 0.140 0.000 2.531 39 Y HA 0.452 5.001 4.550 -0.002 0.000 0.249 39 Y C 1.686 177.695 175.900 0.183 0.000 1.168 39 Y CA -0.630 57.558 58.100 0.146 0.000 1.226 39 Y CB 0.006 38.559 38.460 0.154 0.000 1.177 39 Y HN 0.195 nan 8.280 nan 0.000 0.527 40 G N 1.529 110.471 108.800 0.236 0.000 2.283 40 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.280 40 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.280 40 G C 0.165 175.182 174.900 0.194 0.000 1.029 40 G CA 0.515 45.738 45.100 0.205 0.000 0.840 40 G HN 0.380 nan 8.290 nan 0.000 0.505 41 K N -0.344 120.163 120.400 0.177 0.000 2.185 41 K HA 0.755 5.073 4.320 -0.002 0.000 0.269 41 K C -0.113 176.377 176.600 -0.182 0.000 0.987 41 K CA -0.859 55.391 56.287 -0.062 0.000 0.865 41 K CB 0.621 33.163 32.500 0.069 0.000 1.090 41 K HN 0.175 nan 8.250 nan 0.000 0.450 42 L N 2.935 123.951 121.223 -0.346 0.000 2.408 42 L HA 0.456 4.795 4.340 -0.002 0.000 0.268 42 L C -0.783 175.898 176.870 -0.314 0.000 0.986 42 L CA -0.836 53.809 54.840 -0.325 0.000 0.820 42 L CB 2.417 44.316 42.059 -0.267 0.000 1.303 42 L HN 0.763 nan 8.230 nan 0.000 0.411 43 T N 1.193 115.591 114.554 -0.260 0.000 2.881 43 T HA 0.798 5.147 4.350 -0.002 0.000 0.291 43 T C -0.876 173.697 174.700 -0.211 0.000 0.990 43 T CA -0.712 61.263 62.100 -0.209 0.000 0.976 43 T CB 1.353 70.120 68.868 -0.169 0.000 0.970 43 T HN 0.191 nan 8.240 nan 0.000 0.438 44 L N 1.659 122.760 121.223 -0.204 0.000 2.415 44 L HA 0.691 5.030 4.340 -0.002 0.000 0.256 44 L C -0.456 176.213 176.870 -0.336 0.000 1.010 44 L CA -0.918 53.728 54.840 -0.324 0.000 0.826 44 L CB 2.270 44.074 42.059 -0.426 0.000 1.405 44 L HN 0.849 nan 8.230 nan 0.000 0.410 45 K N 1.087 121.201 120.400 -0.477 0.000 2.471 45 K HA 0.669 4.987 4.320 -0.002 0.000 0.252 45 K C -1.841 174.459 176.600 -0.500 0.000 0.938 45 K CA -0.329 55.761 56.287 -0.328 0.000 0.796 45 K CB 1.578 33.971 32.500 -0.177 0.000 1.161 45 K HN 0.323 nan 8.250 nan 0.000 0.425 46 F N 4.210 124.110 119.950 -0.084 0.000 2.480 46 F HA 0.536 5.063 4.527 -0.001 0.000 0.329 46 F C 0.110 175.910 175.800 0.000 0.000 1.091 46 F CA -0.987 56.999 58.000 -0.023 0.000 0.972 46 F CB 1.376 40.372 39.000 -0.007 0.000 1.150 46 F HN 0.165 nan 8.300 nan 0.000 0.467 47 I N 1.967 122.757 120.570 0.365 0.000 2.582 47 I HA 0.156 4.325 4.170 -0.002 0.000 0.292 47 I C -0.758 175.652 176.117 0.488 0.000 1.066 47 I CA -0.775 60.744 61.300 0.365 0.000 1.053 47 I CB 1.613 39.730 38.000 0.194 0.000 1.241 47 I HN 0.587 nan 8.210 nan 0.000 0.421 48 C N 5.896 125.518 119.300 0.537 0.000 2.349 48 C HA 0.294 4.753 4.460 -0.002 0.000 0.348 48 C C 1.818 176.949 174.990 0.235 0.000 1.223 48 C CA -0.012 59.220 59.018 0.357 0.000 1.746 48 C CB -0.737 27.143 27.740 0.233 0.000 2.360 48 C HN 0.978 nan 8.230 nan 0.000 0.533 49 T N 0.858 115.528 114.554 0.193 0.000 3.113 49 T HA -0.058 4.291 4.350 -0.002 0.000 0.256 49 T C 1.216 175.979 174.700 0.104 0.000 1.131 49 T CA 1.277 63.457 62.100 0.133 0.000 1.074 49 T CB -0.350 68.584 68.868 0.111 0.000 0.944 49 T HN 0.839 nan 8.240 nan 0.000 0.516 50 T N -2.399 112.223 114.554 0.115 0.000 3.040 50 T HA 0.626 4.975 4.350 -0.002 0.000 0.250 50 T C 1.243 175.989 174.700 0.078 0.000 1.058 50 T CA 0.178 62.333 62.100 0.091 0.000 0.988 50 T CB 0.337 69.269 68.868 0.107 0.000 0.993 50 T HN 0.796 nan 8.240 nan 0.000 0.519 51 G N 1.382 110.230 108.800 0.081 0.000 2.217 51 G HA2 0.075 4.034 3.960 -0.002 0.000 0.126 51 G HA3 0.075 4.034 3.960 -0.002 0.000 0.126 51 G C -1.668 173.260 174.900 0.047 0.000 1.293 51 G CA -1.042 44.092 45.100 0.058 0.000 1.219 51 G HN 0.379 nan 8.290 nan 0.000 0.477 52 K N 0.272 120.676 120.400 0.007 0.000 2.249 52 K HA 0.552 4.870 4.320 -0.002 0.000 0.280 52 K C -0.306 176.222 176.600 -0.120 0.000 1.033 52 K CA -0.552 55.710 56.287 -0.041 0.000 0.946 52 K CB 1.932 34.389 32.500 -0.072 0.000 1.005 52 K HN 0.386 nan 8.250 nan 0.000 0.469 53 L N 5.963 127.052 121.223 -0.224 0.000 2.410 53 L HA 0.094 4.433 4.340 -0.002 0.000 0.273 53 L C -1.597 175.037 176.870 -0.394 0.000 1.144 53 L CA -1.149 53.394 54.840 -0.496 0.000 0.863 53 L CB 0.665 42.203 42.059 -0.869 0.000 1.140 53 L HN 0.565 nan 8.230 nan 0.000 0.463 54 P HA 0.010 nan 4.420 nan 0.000 0.249 54 P C -0.392 176.567 177.300 -0.567 0.000 1.229 54 P CA 0.458 63.325 63.100 -0.388 0.000 0.788 54 P CB 0.116 31.588 31.700 -0.380 0.000 1.072 55 V N -5.096 114.415 119.914 -0.672 0.000 3.102 55 V HA 0.717 4.836 4.120 -0.002 0.000 0.312 55 V C -3.234 172.544 176.094 -0.527 0.000 1.135 55 V CA -3.344 58.533 62.300 -0.705 0.000 1.022 55 V CB 1.444 32.911 31.823 -0.593 0.000 1.056 55 V HN -0.346 nan 8.190 nan 0.000 0.436 56 P HA 0.259 nan 4.420 nan 0.000 0.276 56 P C -0.174 177.070 177.300 -0.094 0.000 1.230 56 P CA 0.115 63.129 63.100 -0.144 0.000 0.776 56 P CB 0.502 32.136 31.700 -0.110 0.000 0.888 57 W N 4.052 125.382 121.300 0.050 0.000 2.321 57 W HA -0.147 4.511 4.660 -0.002 0.000 0.306 57 W C -0.685 175.864 176.519 0.051 0.000 1.217 57 W CA 1.453 58.836 57.345 0.064 0.000 1.257 57 W CB -2.353 27.227 29.460 0.200 0.000 1.145 57 W HN 0.552 nan 8.180 nan 0.000 0.509 58 P HA -0.196 nan 4.420 nan 0.000 0.219 58 P C 1.593 179.063 177.300 0.284 0.000 1.146 58 P CA 2.719 65.986 63.100 0.278 0.000 0.808 58 P CB -0.521 31.311 31.700 0.219 0.000 0.779 59 T N -3.927 110.668 114.554 0.069 0.000 3.072 59 T HA -0.003 4.346 4.350 -0.002 0.000 0.266 59 T C 1.383 176.349 174.700 0.444 0.000 1.127 59 T CA 0.775 63.004 62.100 0.215 0.000 1.107 59 T CB -0.891 68.032 68.868 0.092 0.000 0.910 59 T HN 0.081 nan 8.240 nan 0.000 0.513 60 L N 0.163 121.559 121.223 0.288 0.000 2.664 60 L HA 0.276 4.615 4.340 -0.002 0.000 0.233 60 L C 2.376 179.341 176.870 0.159 0.000 1.113 60 L CA -0.151 54.820 54.840 0.218 0.000 0.896 60 L CB 0.010 42.121 42.059 0.086 0.000 1.163 60 L HN 0.105 nan 8.230 nan 0.000 0.497 61 V N 0.681 120.705 119.914 0.185 0.000 2.252 61 V HA -0.332 3.787 4.120 -0.002 0.000 0.249 61 V C 2.788 178.928 176.094 0.078 0.000 1.056 61 V CA 2.826 65.145 62.300 0.031 0.000 1.022 61 V CB -0.955 30.795 31.823 -0.121 0.000 0.641 61 V HN 0.672 nan 8.190 nan 0.000 0.445 62 T N -3.121 111.582 114.554 0.248 0.000 2.833 62 T HA -0.199 4.150 4.350 -0.002 0.000 0.269 62 T C 1.728 176.582 174.700 0.256 0.000 1.054 62 T CA 1.975 64.244 62.100 0.281 0.000 1.135 62 T CB -0.627 68.527 68.868 0.477 0.000 0.869 62 T HN 0.479 nan 8.240 nan 0.000 0.466 63 T N 1.896 116.595 114.554 0.242 0.000 2.770 63 T HA 0.268 4.617 4.350 -0.002 0.000 0.263 63 T C 1.032 175.805 174.700 0.121 0.000 1.039 63 T CA 0.368 62.581 62.100 0.187 0.000 1.142 63 T CB -0.378 68.588 68.868 0.162 0.000 0.868 63 T HN 0.293 nan 8.240 nan 0.000 0.435 69 Q N 0.468 120.214 119.800 -0.091 0.000 2.500 69 Q HA -0.077 4.262 4.340 -0.002 0.000 0.213 69 Q C 2.025 177.701 176.000 -0.540 0.000 0.974 69 Q CA 1.693 57.203 55.803 -0.487 0.000 0.918 69 Q CB -0.037 28.045 28.738 -1.094 0.000 0.980 69 Q HN 1.126 nan 8.270 nan 0.000 0.505 70 C N -1.609 117.530 119.300 -0.268 0.000 2.449 70 C HA 0.035 4.494 4.460 -0.002 0.000 0.283 70 C C 1.526 176.090 174.990 -0.710 0.000 1.453 70 C CA -0.363 58.418 59.018 -0.394 0.000 1.779 70 C CB -1.331 26.202 27.740 -0.346 0.000 1.779 70 C HN 0.245 nan 8.230 nan 0.000 0.546 71 F N 1.924 121.782 119.950 -0.152 0.000 2.732 71 F HA 0.227 4.753 4.527 -0.002 0.000 0.303 71 F C 1.521 177.298 175.800 -0.040 0.000 1.110 71 F CA -0.069 57.894 58.000 -0.061 0.000 1.355 71 F CB -0.420 38.600 39.000 0.033 0.000 1.081 71 F HN 0.023 nan 8.300 nan 0.000 0.565 72 S N 0.945 116.671 115.700 0.042 0.000 2.560 72 S HA 0.070 4.539 4.470 -0.002 0.000 0.284 72 S C 0.518 175.183 174.600 0.109 0.000 1.327 72 S CA -0.506 57.728 58.200 0.057 0.000 1.055 72 S CB 0.500 63.728 63.200 0.047 0.000 0.868 72 S HN 0.281 nan 8.310 nan 0.000 0.506 73 R N 2.179 122.708 120.500 0.049 0.000 2.210 73 R HA 0.199 4.538 4.340 -0.002 0.000 0.338 73 R C -1.569 174.721 176.300 -0.018 0.000 1.062 73 R CA -0.215 55.913 56.100 0.047 0.000 0.902 73 R CB 0.104 30.421 30.300 0.028 0.000 1.050 73 R HN 0.558 nan 8.270 nan 0.000 0.461 74 Y N 5.961 126.228 120.300 -0.055 0.000 2.326 74 Y HA 0.310 4.859 4.550 -0.002 0.000 0.337 74 Y C -1.759 174.088 175.900 -0.088 0.000 1.023 74 Y CA -2.270 55.781 58.100 -0.081 0.000 1.143 74 Y CB 1.394 39.802 38.460 -0.087 0.000 1.183 74 Y HN 0.600 nan 8.280 nan 0.000 0.485 75 P HA -0.042 nan 4.420 nan 0.000 0.268 75 P C 0.407 177.715 177.300 0.013 0.000 1.208 75 P CA 0.207 63.308 63.100 0.001 0.000 0.777 75 P CB 0.830 32.528 31.700 -0.004 0.000 0.875 76 D N 1.032 121.479 120.400 0.078 0.000 2.133 76 D HA -0.269 4.369 4.640 -0.002 0.000 0.195 76 D C 1.482 177.826 176.300 0.073 0.000 0.997 76 D CA 1.424 55.465 54.000 0.068 0.000 0.840 76 D CB -0.188 40.658 40.800 0.077 0.000 0.947 76 D HN 0.556 nan 8.370 nan 0.000 0.452 77 H N -0.658 118.428 119.070 0.027 0.000 2.563 77 H HA 0.037 4.592 4.556 -0.002 0.000 0.272 77 H C 1.066 176.439 175.328 0.075 0.000 1.005 77 H CA 0.587 56.657 56.048 0.036 0.000 1.171 77 H CB -0.321 29.458 29.762 0.028 0.000 1.351 77 H HN 0.341 nan 8.280 nan 0.000 0.602 78 M N 0.173 119.589 119.600 -0.306 0.000 2.347 78 M HA 0.165 4.644 4.480 -0.002 0.000 0.302 78 M C 1.324 177.645 176.300 0.034 0.000 1.051 78 M CA -0.093 55.148 55.300 -0.098 0.000 0.988 78 M CB 0.743 33.205 32.600 -0.230 0.000 1.475 78 M HN -0.013 nan 8.290 nan 0.000 0.530 79 K N 0.805 121.179 120.400 -0.043 0.000 2.360 79 K HA -0.040 4.279 4.320 -0.002 0.000 0.201 79 K C 1.509 177.975 176.600 -0.223 0.000 1.046 79 K CA 0.886 57.107 56.287 -0.109 0.000 0.945 79 K CB 0.051 32.507 32.500 -0.073 0.000 0.750 79 K HN 0.380 nan 8.250 nan 0.000 0.464 80 R N -0.061 120.264 120.500 -0.292 0.000 2.323 80 R HA -0.008 4.331 4.340 -0.002 0.000 0.198 80 R C 0.781 176.759 176.300 -0.538 0.000 0.988 80 R CA 0.523 56.383 56.100 -0.402 0.000 1.041 80 R CB 0.061 30.091 30.300 -0.451 0.000 0.926 80 R HN 0.302 nan 8.270 nan 0.000 0.476 81 H N -0.737 118.222 119.070 -0.186 0.000 2.594 81 H HA 0.088 4.643 4.556 -0.002 0.000 0.279 81 H C -0.261 174.872 175.328 -0.325 0.000 1.042 81 H CA -0.188 55.742 56.048 -0.196 0.000 1.177 81 H CB 0.440 30.057 29.762 -0.242 0.000 1.524 81 H HN 0.024 nan 8.280 nan 0.000 0.537 82 D N 1.011 121.092 120.400 -0.530 0.000 2.494 82 D HA -0.052 4.587 4.640 -0.002 0.000 0.217 82 D C 1.025 177.102 176.300 -0.370 0.000 1.153 82 D CA -0.505 52.989 54.000 -0.843 0.000 0.954 82 D CB -0.348 39.776 40.800 -1.126 0.000 1.034 82 D HN 0.075 nan 8.370 nan 0.000 0.518 83 F N 3.563 123.263 119.950 -0.417 0.000 2.102 83 F HA -0.155 4.371 4.527 -0.002 0.000 0.298 83 F C 1.241 176.810 175.800 -0.384 0.000 1.105 83 F CA 1.370 59.113 58.000 -0.428 0.000 1.239 83 F CB -0.265 38.379 39.000 -0.594 0.000 0.991 83 F HN 0.212 nan 8.300 nan 0.000 0.474 84 F N 1.225 121.029 119.950 -0.242 0.000 2.065 84 F HA -0.226 4.300 4.527 -0.002 0.000 0.298 84 F C 2.420 178.085 175.800 -0.224 0.000 1.112 84 F CA 2.068 59.897 58.000 -0.284 0.000 1.212 84 F CB -1.169 37.772 39.000 -0.099 0.000 0.975 84 F HN -0.114 nan 8.300 nan 0.000 0.476 85 K N 0.160 120.487 120.400 -0.120 0.000 2.155 85 K HA -0.097 4.222 4.320 -0.002 0.000 0.203 85 K C 2.268 178.832 176.600 -0.060 0.000 1.052 85 K CA 1.371 57.571 56.287 -0.145 0.000 0.948 85 K CB -0.415 31.903 32.500 -0.303 0.000 0.728 85 K HN 0.338 nan 8.250 nan 0.000 0.448 86 S N 0.971 116.551 115.700 -0.200 0.000 2.419 86 S HA -0.089 4.380 4.470 -0.002 0.000 0.233 86 S C 2.094 176.586 174.600 -0.181 0.000 1.016 86 S CA 0.950 59.040 58.200 -0.184 0.000 0.974 86 S CB -0.137 62.929 63.200 -0.224 0.000 0.786 86 S HN 0.268 nan 8.310 nan 0.000 0.492 87 A N 1.024 123.677 122.820 -0.278 0.000 2.206 87 A HA 0.384 4.702 4.320 -0.002 0.000 0.211 87 A C 1.021 178.615 177.584 0.015 0.000 1.158 87 A CA 0.208 52.138 52.037 -0.178 0.000 0.761 87 A CB -0.360 18.476 19.000 -0.273 0.000 0.801 87 A HN 0.488 nan 8.150 nan 0.000 0.473 88 M N 0.016 119.673 119.600 0.094 0.000 2.255 88 M HA 0.212 4.691 4.480 -0.002 0.000 0.336 88 M C -1.577 174.796 176.300 0.121 0.000 1.135 88 M CA -2.495 52.927 55.300 0.204 0.000 1.145 88 M CB 0.153 33.026 32.600 0.455 0.000 1.473 88 M HN -0.020 nan 8.290 nan 0.000 0.462 89 P HA -0.020 nan 4.420 nan 0.000 0.235 89 P C 0.410 177.799 177.300 0.148 0.000 1.177 89 P CA 0.943 64.163 63.100 0.199 0.000 0.785 89 P CB 0.320 32.054 31.700 0.058 0.000 0.885 90 E N 0.696 120.945 120.200 0.081 0.000 2.118 90 E HA 0.094 4.443 4.350 -0.002 0.000 0.195 90 E C 1.461 178.088 176.600 0.044 0.000 0.992 90 E CA 1.448 57.881 56.400 0.056 0.000 0.804 90 E CB -0.937 28.789 29.700 0.044 0.000 0.741 90 E HN 0.386 nan 8.360 nan 0.000 0.458 91 G N -0.774 108.052 108.800 0.043 0.000 2.610 91 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.304 91 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.304 91 G C -1.106 173.832 174.900 0.064 0.000 1.309 91 G CA -0.543 44.538 45.100 -0.032 0.000 0.906 91 G HN 0.313 nan 8.290 nan 0.000 0.521 92 Y N -3.129 117.226 120.300 0.092 0.000 2.588 92 Y HA 0.777 5.326 4.550 -0.002 0.000 0.343 92 Y C -0.237 175.759 175.900 0.159 0.000 1.065 92 Y CA -1.640 56.553 58.100 0.154 0.000 1.038 92 Y CB 1.122 39.733 38.460 0.252 0.000 1.297 92 Y HN 0.759 nan 8.280 nan 0.000 0.467 93 V N 2.668 122.828 119.914 0.409 0.000 2.439 93 V HA 0.391 4.510 4.120 -0.002 0.000 0.282 93 V C -0.543 175.786 176.094 0.392 0.000 1.039 93 V CA -0.518 61.959 62.300 0.295 0.000 0.913 93 V CB 1.268 33.206 31.823 0.192 0.000 0.983 93 V HN 0.840 nan 8.190 nan 0.000 0.460 94 Q N 3.758 123.771 119.800 0.356 0.000 2.333 94 Q HA 0.505 4.843 4.340 -0.002 0.000 0.268 94 Q C -0.950 175.183 176.000 0.222 0.000 1.007 94 Q CA -0.478 55.526 55.803 0.335 0.000 0.810 94 Q CB 1.617 30.612 28.738 0.428 0.000 1.264 94 Q HN 0.808 nan 8.270 nan 0.000 0.452 95 E N 3.263 123.572 120.200 0.182 0.000 2.238 95 E HA 0.586 4.935 4.350 -0.002 0.000 0.267 95 E C -0.998 175.687 176.600 0.141 0.000 0.887 95 E CA -0.856 55.628 56.400 0.139 0.000 0.769 95 E CB 2.152 31.917 29.700 0.109 0.000 1.187 95 E HN 0.441 nan 8.360 nan 0.000 0.416 96 R N 0.805 121.376 120.500 0.118 0.000 2.774 96 R HA 0.524 4.863 4.340 -0.002 0.000 0.272 96 R C -1.165 175.155 176.300 0.034 0.000 1.000 96 R CA -0.834 55.327 56.100 0.101 0.000 0.906 96 R CB 2.507 32.877 30.300 0.117 0.000 1.227 96 R HN 0.399 nan 8.270 nan 0.000 0.468 97 T N 2.301 116.851 114.554 -0.007 0.000 2.841 97 T HA 0.519 4.868 4.350 -0.002 0.000 0.285 97 T C -0.295 174.238 174.700 -0.278 0.000 0.991 97 T CA -0.492 61.502 62.100 -0.176 0.000 0.966 97 T CB 0.980 69.704 68.868 -0.241 0.000 0.962 97 T HN 0.311 nan 8.240 nan 0.000 0.438 98 I N 3.590 123.902 120.570 -0.431 0.000 2.382 98 I HA 0.405 4.574 4.170 -0.002 0.000 0.285 98 I C -0.939 174.793 176.117 -0.641 0.000 1.007 98 I CA -0.751 60.185 61.300 -0.607 0.000 1.142 98 I CB 1.082 38.641 38.000 -0.735 0.000 1.289 98 I HN 0.543 nan 8.210 nan 0.000 0.453 99 F N 6.016 125.772 119.950 -0.322 0.000 2.371 99 F HA 0.392 4.918 4.527 -0.002 0.000 0.363 99 F C -0.049 175.545 175.800 -0.343 0.000 1.122 99 F CA -0.407 57.457 58.000 -0.226 0.000 1.129 99 F CB 0.495 39.443 39.000 -0.086 0.000 1.173 99 F HN 0.233 nan 8.300 nan 0.000 0.489 100 F N 3.161 123.105 119.950 -0.010 0.000 2.421 100 F HA 0.229 4.754 4.527 -0.002 0.000 0.358 100 F C 0.725 176.526 175.800 0.002 0.000 1.115 100 F CA -0.831 57.164 58.000 -0.008 0.000 1.160 100 F CB 0.735 39.724 39.000 -0.018 0.000 1.123 100 F HN 0.346 nan 8.300 nan 0.000 0.508 101 K N 4.104 124.588 120.400 0.139 0.000 2.491 101 K HA -0.092 4.227 4.320 -0.002 0.000 0.279 101 K C 0.194 176.838 176.600 0.074 0.000 1.026 101 K CA 0.430 56.764 56.287 0.078 0.000 1.070 101 K CB 0.150 32.679 32.500 0.048 0.000 0.887 101 K HN 0.730 nan 8.250 nan 0.000 0.481 102 D N 1.844 122.265 120.400 0.034 0.000 2.911 102 D HA -0.217 4.422 4.640 -0.002 0.000 0.227 102 D C -0.364 175.941 176.300 0.009 0.000 1.164 102 D CA 1.312 55.322 54.000 0.016 0.000 0.782 102 D CB -0.408 40.403 40.800 0.019 0.000 1.094 102 D HN 0.692 nan 8.370 nan 0.000 0.425 103 D N -1.954 118.443 120.400 -0.005 0.000 3.236 103 D HA 0.529 5.168 4.640 -0.002 0.000 0.325 103 D C 0.695 176.814 176.300 -0.301 0.000 1.352 103 D CA 0.281 54.227 54.000 -0.091 0.000 0.979 103 D CB 0.644 41.447 40.800 0.005 0.000 1.410 103 D HN 0.009 nan 8.370 nan 0.000 0.588 104 G N -0.796 107.453 108.800 -0.919 0.000 2.508 104 G HA2 0.490 4.449 3.960 -0.002 0.000 0.278 104 G HA3 0.490 4.449 3.960 -0.002 0.000 0.278 104 G C -0.520 173.886 174.900 -0.823 0.000 1.389 104 G CA -0.229 44.044 45.100 -1.377 0.000 1.050 104 G HN 0.661 nan 8.290 nan 0.000 0.522 105 N N -2.977 115.412 118.700 -0.519 0.000 2.329 105 N HA 0.472 5.211 4.740 -0.002 0.000 0.282 105 N C -1.869 173.828 175.510 0.312 0.000 1.198 105 N CA -0.825 52.179 53.050 -0.077 0.000 0.790 105 N CB 1.636 39.934 38.487 -0.315 0.000 1.579 105 N HN 0.321 nan 8.380 nan 0.000 0.475 106 Y N 0.093 120.516 120.300 0.205 0.000 2.387 106 Y HA 0.534 5.083 4.550 -0.002 0.000 0.336 106 Y C -0.005 175.881 175.900 -0.022 0.000 1.067 106 Y CA -1.040 57.165 58.100 0.175 0.000 1.114 106 Y CB 1.682 40.273 38.460 0.219 0.000 1.208 106 Y HN 0.435 nan 8.280 nan 0.000 0.458 107 K N 1.668 122.165 120.400 0.161 0.000 2.426 107 K HA 0.574 4.893 4.320 -0.002 0.000 0.254 107 K C -0.807 175.828 176.600 0.059 0.000 0.936 107 K CA -0.682 55.638 56.287 0.054 0.000 0.801 107 K CB 1.936 34.448 32.500 0.020 0.000 1.139 107 K HN 0.772 nan 8.250 nan 0.000 0.424 108 T N -0.091 114.500 114.554 0.061 0.000 2.893 108 T HA 0.549 4.898 4.350 -0.002 0.000 0.291 108 T C -0.720 174.021 174.700 0.069 0.000 1.028 108 T CA -1.019 61.116 62.100 0.058 0.000 0.995 108 T CB 1.965 70.883 68.868 0.084 0.000 1.051 108 T HN 0.580 nan 8.240 nan 0.000 0.470 109 R N 1.149 121.684 120.500 0.059 0.000 2.514 109 R HA 0.716 5.055 4.340 -0.002 0.000 0.296 109 R C -1.544 174.800 176.300 0.074 0.000 1.012 109 R CA -0.576 55.568 56.100 0.073 0.000 0.897 109 R CB 1.509 31.842 30.300 0.055 0.000 1.184 109 R HN 1.038 nan 8.270 nan 0.000 0.440 110 A N 3.499 126.382 122.820 0.105 0.000 2.454 110 A HA 0.564 4.883 4.320 -0.002 0.000 0.302 110 A C -1.309 176.333 177.584 0.096 0.000 1.079 110 A CA -0.758 51.337 52.037 0.096 0.000 0.731 110 A CB 1.839 20.912 19.000 0.121 0.000 1.299 110 A HN 0.762 nan 8.150 nan 0.000 0.413 111 E N 0.679 120.907 120.200 0.047 0.000 2.191 111 E HA 0.500 4.849 4.350 -0.002 0.000 0.263 111 E C -1.464 175.093 176.600 -0.072 0.000 0.881 111 E CA -0.644 55.760 56.400 0.006 0.000 0.757 111 E CB 2.248 31.955 29.700 0.011 0.000 1.147 111 E HN 0.342 nan 8.360 nan 0.000 0.414 112 V N 4.456 124.234 119.914 -0.227 0.000 2.357 112 V HA 0.443 4.562 4.120 -0.002 0.000 0.284 112 V C -0.141 175.723 176.094 -0.384 0.000 1.018 112 V CA -0.494 61.590 62.300 -0.360 0.000 0.841 112 V CB 0.851 32.283 31.823 -0.652 0.000 0.991 112 V HN 0.681 nan 8.190 nan 0.000 0.437 113 K N 3.316 123.568 120.400 -0.246 0.000 2.615 113 K HA 0.603 4.922 4.320 -0.002 0.000 0.291 113 K C -1.652 174.844 176.600 -0.175 0.000 1.017 113 K CA -0.932 55.255 56.287 -0.166 0.000 0.882 113 K CB 1.453 33.917 32.500 -0.059 0.000 1.522 113 K HN 0.190 nan 8.250 nan 0.000 0.412 114 F N 1.334 121.257 119.950 -0.045 0.000 2.384 114 F HA 0.276 4.801 4.527 -0.002 0.000 0.338 114 F C 0.216 175.996 175.800 -0.033 0.000 1.103 114 F CA 0.041 58.013 58.000 -0.047 0.000 1.157 114 F CB 1.255 40.208 39.000 -0.079 0.000 1.167 114 F HN 0.360 nan 8.300 nan 0.000 0.529 115 E N 2.851 123.160 120.200 0.181 0.000 2.346 115 E HA 0.387 4.736 4.350 -0.002 0.000 0.239 115 E C 0.631 177.301 176.600 0.116 0.000 0.943 115 E CA -0.026 56.436 56.400 0.104 0.000 0.751 115 E CB 0.997 30.730 29.700 0.055 0.000 1.241 115 E HN 0.810 nan 8.360 nan 0.000 0.423 116 G N 4.089 112.945 108.800 0.093 0.000 2.531 116 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.274 116 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.274 116 G C 0.515 175.457 174.900 0.071 0.000 1.159 116 G CA 0.251 45.379 45.100 0.046 0.000 0.969 116 G HN 0.475 nan 8.290 nan 0.000 0.554 117 D N 1.219 121.655 120.400 0.060 0.000 2.355 117 D HA 0.154 4.793 4.640 -0.002 0.000 0.218 117 D C 1.183 177.626 176.300 0.239 0.000 1.004 117 D CA 1.323 55.368 54.000 0.076 0.000 0.880 117 D CB -0.068 40.748 40.800 0.026 0.000 0.911 117 D HN 0.354 nan 8.370 nan 0.000 0.528 118 T N 2.012 116.697 114.554 0.219 0.000 2.771 118 T HA 0.191 4.540 4.350 -0.002 0.000 0.291 118 T C 0.118 174.862 174.700 0.074 0.000 0.954 118 T CA -0.608 61.583 62.100 0.152 0.000 1.045 118 T CB 1.807 70.716 68.868 0.069 0.000 0.917 118 T HN -0.079 nan 8.240 nan 0.000 0.484 119 L N 5.715 126.881 121.223 -0.095 0.000 2.281 119 L HA 0.467 4.806 4.340 -0.002 0.000 0.285 119 L C -0.819 175.969 176.870 -0.136 0.000 1.074 119 L CA -0.166 54.424 54.840 -0.416 0.000 0.817 119 L CB 0.446 42.322 42.059 -0.305 0.000 1.168 119 L HN 0.387 nan 8.230 nan 0.000 0.434 120 V N 5.374 125.199 119.914 -0.147 0.000 2.459 120 V HA 0.388 4.507 4.120 -0.002 0.000 0.295 120 V C -0.078 175.987 176.094 -0.047 0.000 1.029 120 V CA -0.847 61.420 62.300 -0.055 0.000 0.874 120 V CB 1.872 33.676 31.823 -0.032 0.000 0.985 120 V HN 0.789 nan 8.190 nan 0.000 0.438 121 N N 4.121 122.828 118.700 0.012 0.000 2.524 121 N HA 0.385 5.124 4.740 -0.002 0.000 0.261 121 N C -0.670 174.871 175.510 0.051 0.000 0.998 121 N CA -0.489 52.582 53.050 0.034 0.000 0.915 121 N CB 1.011 39.554 38.487 0.093 0.000 1.187 121 N HN 0.597 nan 8.380 nan 0.000 0.507 122 R N 3.346 123.865 120.500 0.031 0.000 2.338 122 R HA 0.575 4.914 4.340 -0.002 0.000 0.317 122 R C -0.491 175.832 176.300 0.038 0.000 0.968 122 R CA -0.581 55.539 56.100 0.034 0.000 0.849 122 R CB 1.176 31.487 30.300 0.018 0.000 1.128 122 R HN 0.516 nan 8.270 nan 0.000 0.448 123 I N 1.261 121.851 120.570 0.034 0.000 2.647 123 I HA 0.314 4.483 4.170 -0.002 0.000 0.295 123 I C -0.375 175.733 176.117 -0.015 0.000 1.078 123 I CA -0.721 60.595 61.300 0.026 0.000 1.048 123 I CB 2.550 40.575 38.000 0.041 0.000 1.239 123 I HN 0.390 nan 8.210 nan 0.000 0.421 124 E N 5.382 125.570 120.200 -0.020 0.000 2.176 124 E HA 0.622 4.971 4.350 -0.002 0.000 0.267 124 E C -1.392 175.169 176.600 -0.065 0.000 0.893 124 E CA -0.751 55.614 56.400 -0.058 0.000 0.761 124 E CB 3.125 32.802 29.700 -0.037 0.000 1.133 124 E HN 0.398 nan 8.360 nan 0.000 0.409 125 L N 2.991 124.135 121.223 -0.131 0.000 2.362 125 L HA 0.571 4.910 4.340 -0.002 0.000 0.275 125 L C -1.384 175.402 176.870 -0.140 0.000 0.998 125 L CA -0.778 53.979 54.840 -0.139 0.000 0.820 125 L CB 1.200 43.127 42.059 -0.219 0.000 1.270 125 L HN 0.265 nan 8.230 nan 0.000 0.415 126 K N 3.274 123.642 120.400 -0.054 0.000 2.463 126 K HA 0.735 5.053 4.320 -0.002 0.000 0.255 126 K C -0.816 175.855 176.600 0.119 0.000 0.942 126 K CA -0.323 55.967 56.287 0.005 0.000 0.814 126 K CB 2.001 34.512 32.500 0.020 0.000 1.122 126 K HN 0.657 nan 8.250 nan 0.000 0.425 127 G N 4.565 113.479 108.800 0.190 0.000 2.461 127 G HA2 0.705 4.664 3.960 -0.002 0.000 0.323 127 G HA3 0.705 4.664 3.960 -0.002 0.000 0.323 127 G C -0.807 174.357 174.900 0.440 0.000 1.229 127 G CA -0.795 44.599 45.100 0.489 0.000 0.941 127 G HN 0.716 nan 8.290 nan 0.000 0.477 128 I N -1.532 119.286 120.570 0.413 0.000 3.074 128 I HA 0.667 4.835 4.170 -0.002 0.000 0.310 128 I C -0.531 175.630 176.117 0.073 0.000 1.153 128 I CA -1.061 60.385 61.300 0.243 0.000 0.993 128 I CB 2.667 40.738 38.000 0.118 0.000 1.237 128 I HN 0.454 nan 8.210 nan 0.000 0.443 129 D N 0.824 121.256 120.400 0.054 0.000 3.041 129 D HA -0.193 4.446 4.640 -0.002 0.000 0.220 129 D C -0.598 175.602 176.300 -0.167 0.000 1.157 129 D CA 1.131 55.096 54.000 -0.058 0.000 0.876 129 D CB -1.352 39.385 40.800 -0.104 0.000 1.107 129 D HN 0.423 nan 8.370 nan 0.000 0.422 130 F N 0.857 120.825 119.950 0.031 0.000 2.382 130 F HA 0.257 4.783 4.527 -0.002 0.000 0.331 130 F C 1.633 177.428 175.800 -0.008 0.000 1.121 130 F CA -0.155 57.840 58.000 -0.008 0.000 1.183 130 F CB 0.731 39.705 39.000 -0.043 0.000 1.207 130 F HN -0.413 nan 8.300 nan 0.000 0.555 131 K N 1.461 121.949 120.400 0.147 0.000 2.276 131 K HA 0.274 4.593 4.320 -0.002 0.000 0.283 131 K C 1.070 177.716 176.600 0.076 0.000 1.044 131 K CA 0.281 56.617 56.287 0.081 0.000 0.944 131 K CB 1.095 33.620 32.500 0.043 0.000 1.012 131 K HN 0.806 nan 8.250 nan 0.000 0.472 132 E N 2.386 122.623 120.200 0.062 0.000 2.118 132 E HA -0.207 4.142 4.350 -0.002 0.000 0.195 132 E C 1.333 177.936 176.600 0.007 0.000 0.992 132 E CA 2.214 58.640 56.400 0.043 0.000 0.804 132 E CB -0.907 28.826 29.700 0.056 0.000 0.741 132 E HN 0.840 nan 8.360 nan 0.000 0.458 133 D N -0.126 120.281 120.400 0.011 0.000 2.559 133 D HA 0.503 5.141 4.640 -0.002 0.000 0.234 133 D C 0.818 177.115 176.300 -0.005 0.000 1.226 133 D CA 0.391 54.391 54.000 0.000 0.000 0.830 133 D CB -0.027 40.778 40.800 0.008 0.000 1.028 133 D HN 0.642 nan 8.370 nan 0.000 0.492 134 G N -0.337 108.459 108.800 -0.007 0.000 2.563 134 G HA2 0.251 4.210 3.960 -0.002 0.000 0.283 134 G HA3 0.251 4.210 3.960 -0.002 0.000 0.283 134 G C 0.916 175.791 174.900 -0.041 0.000 1.309 134 G CA -0.185 44.912 45.100 -0.005 0.000 1.022 134 G HN 0.188 nan 8.290 nan 0.000 0.501 135 N N -0.802 117.876 118.700 -0.036 0.000 2.309 135 N HA -0.094 4.644 4.740 -0.002 0.000 0.182 135 N C 1.981 177.394 175.510 -0.161 0.000 1.018 135 N CA 0.757 53.770 53.050 -0.062 0.000 0.876 135 N CB -0.052 38.422 38.487 -0.020 0.000 0.972 135 N HN 0.351 nan 8.380 nan 0.000 0.434 136 I N 0.695 121.129 120.570 -0.226 0.000 2.405 136 I HA -0.060 4.109 4.170 -0.002 0.000 0.236 136 I C 2.172 177.966 176.117 -0.537 0.000 1.071 136 I CA 0.580 61.622 61.300 -0.430 0.000 1.398 136 I CB -0.560 37.087 38.000 -0.588 0.000 1.162 136 I HN -0.052 nan 8.210 nan 0.000 0.432 137 L N 0.351 121.320 121.223 -0.424 0.000 2.275 137 L HA -0.071 4.268 4.340 -0.002 0.000 0.215 137 L C 2.103 178.767 176.870 -0.343 0.000 1.119 137 L CA 1.137 55.708 54.840 -0.449 0.000 0.790 137 L CB -0.864 41.025 42.059 -0.283 0.000 0.919 137 L HN 0.425 nan 8.230 nan 0.000 0.443 138 G N -2.864 105.805 108.800 -0.219 0.000 3.042 138 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.212 138 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.212 138 G C 0.290 175.193 174.900 0.005 0.000 1.166 138 G CA -0.294 44.763 45.100 -0.071 0.000 0.767 138 G HN 0.539 nan 8.290 nan 0.000 0.546 139 H N -0.154 118.839 119.070 -0.128 0.000 2.672 139 H HA -0.116 4.439 4.556 -0.002 0.000 0.325 139 H C 0.543 175.834 175.328 -0.061 0.000 1.158 139 H CA 1.256 57.239 56.048 -0.109 0.000 1.134 139 H CB -1.120 28.577 29.762 -0.108 0.000 1.553 139 H HN 0.491 nan 8.280 nan 0.000 0.419 140 K N 0.708 121.111 120.400 0.006 0.000 2.399 140 K HA 0.292 4.611 4.320 -0.002 0.000 0.204 140 K C 0.714 177.331 176.600 0.027 0.000 1.023 140 K CA -0.046 56.253 56.287 0.021 0.000 1.127 140 K CB 1.164 33.669 32.500 0.007 0.000 0.856 140 K HN 0.165 nan 8.250 nan 0.000 0.514 141 L N 1.871 123.108 121.223 0.023 0.000 2.307 141 L HA 0.253 4.591 4.340 -0.002 0.000 0.282 141 L C 0.363 177.289 176.870 0.093 0.000 1.051 141 L CA -0.636 54.229 54.840 0.042 0.000 0.804 141 L CB 1.123 43.173 42.059 -0.015 0.000 1.197 141 L HN 0.092 nan 8.230 nan 0.000 0.431 142 E N 0.937 121.200 120.200 0.106 0.000 2.390 142 E HA -0.035 4.314 4.350 -0.002 0.000 0.261 142 E C -1.033 175.689 176.600 0.204 0.000 1.076 142 E CA -0.153 56.331 56.400 0.139 0.000 0.905 142 E CB 0.720 30.486 29.700 0.109 0.000 0.984 142 E HN 0.332 nan 8.360 nan 0.000 0.427 143 Y N 4.381 124.733 120.300 0.086 0.000 2.636 143 Y HA 0.095 4.644 4.550 -0.002 0.000 0.334 143 Y C -0.762 175.206 175.900 0.114 0.000 1.286 143 Y CA -0.218 57.944 58.100 0.104 0.000 1.688 143 Y CB -0.855 37.649 38.460 0.073 0.000 1.662 143 Y HN 0.508 nan 8.280 nan 0.000 0.465 144 N N 0.683 119.397 118.700 0.022 0.000 3.378 144 N HA 0.388 5.127 4.740 -0.002 0.000 0.294 144 N C -2.364 173.243 175.510 0.162 0.000 1.544 144 N CA -1.003 52.071 53.050 0.039 0.000 0.872 144 N CB 1.310 39.843 38.487 0.077 0.000 1.670 144 N HN 0.076 nan 8.380 nan 0.000 0.551 145 Y N -0.939 119.350 120.300 -0.019 0.000 2.519 145 Y HA 0.514 5.063 4.550 -0.002 0.000 0.336 145 Y C -0.232 175.636 175.900 -0.054 0.000 1.089 145 Y CA -0.890 57.200 58.100 -0.016 0.000 1.025 145 Y CB 1.587 40.030 38.460 -0.027 0.000 1.318 145 Y HN 0.761 nan 8.280 nan 0.000 0.452 146 I N -1.679 118.744 120.570 -0.245 0.000 4.730 146 I HA 0.410 4.579 4.170 -0.002 0.000 0.332 146 I C -0.212 175.593 176.117 -0.519 0.000 1.299 146 I CA -0.052 61.103 61.300 -0.242 0.000 1.294 146 I CB 0.828 38.733 38.000 -0.158 0.000 1.317 146 I HN 0.249 nan 8.210 nan 0.000 0.457 147 S N 1.181 116.564 115.700 -0.528 0.000 2.610 147 S HA 0.428 4.897 4.470 -0.002 0.000 0.273 147 S C 0.322 174.636 174.600 -0.476 0.000 1.274 147 S CA -0.280 57.642 58.200 -0.463 0.000 1.023 147 S CB 0.631 63.651 63.200 -0.300 0.000 0.962 147 S HN 0.359 nan 8.310 nan 0.000 0.523 148 H N 0.659 119.736 119.070 0.013 0.000 2.824 148 H HA 0.240 4.795 4.556 -0.002 0.000 0.238 148 H C -0.162 175.101 175.328 -0.109 0.000 0.931 148 H CA -0.122 55.921 56.048 -0.007 0.000 1.090 148 H CB 0.099 29.864 29.762 0.005 0.000 1.433 148 H HN 0.490 nan 8.280 nan 0.000 0.437 149 N N 1.642 120.307 118.700 -0.059 0.000 2.509 149 N HA 0.376 5.115 4.740 -0.002 0.000 0.287 149 N C -0.928 174.243 175.510 -0.565 0.000 1.121 149 N CA -0.288 52.572 53.050 -0.316 0.000 0.977 149 N CB 2.651 40.821 38.487 -0.529 0.000 1.167 149 N HN -0.165 nan 8.380 nan 0.000 0.476 150 V N 2.889 122.389 119.914 -0.689 0.000 2.443 150 V HA 0.229 4.348 4.120 -0.002 0.000 0.293 150 V C -1.229 174.549 176.094 -0.527 0.000 1.021 150 V CA -0.701 61.140 62.300 -0.765 0.000 0.848 150 V CB 0.481 31.840 31.823 -0.774 0.000 0.998 150 V HN 0.582 nan 8.190 nan 0.000 0.424 151 Y N 5.188 125.467 120.300 -0.035 0.000 2.383 151 Y HA 0.572 5.121 4.550 -0.002 0.000 0.344 151 Y C 0.377 176.264 175.900 -0.021 0.000 0.986 151 Y CA -0.352 57.747 58.100 -0.001 0.000 1.175 151 Y CB 0.890 39.358 38.460 0.012 0.000 1.152 151 Y HN 0.451 nan 8.280 nan 0.000 0.511 152 I N 3.372 123.922 120.570 -0.034 0.000 2.437 152 I HA 0.458 4.627 4.170 -0.002 0.000 0.298 152 I C -0.137 175.955 176.117 -0.042 0.000 0.984 152 I CA -0.309 60.936 61.300 -0.092 0.000 1.214 152 I CB 1.771 39.594 38.000 -0.294 0.000 1.365 152 I HN 0.546 nan 8.210 nan 0.000 0.469 153 T N 3.812 118.361 114.554 -0.008 0.000 2.903 153 T HA 0.597 4.946 4.350 -0.002 0.000 0.299 153 T C -0.335 174.350 174.700 -0.025 0.000 1.093 153 T CA -0.577 61.530 62.100 0.012 0.000 1.002 153 T CB 1.899 70.784 68.868 0.029 0.000 1.127 153 T HN 0.653 nan 8.240 nan 0.000 0.488 154 A N 1.191 124.005 122.820 -0.009 0.000 2.371 154 A HA 0.524 4.842 4.320 -0.002 0.000 0.257 154 A C -0.003 177.550 177.584 -0.053 0.000 1.089 154 A CA -0.178 51.831 52.037 -0.045 0.000 0.794 154 A CB 0.142 19.141 19.000 -0.002 0.000 1.029 154 A HN 0.754 nan 8.150 nan 0.000 0.488 155 D N 1.630 121.976 120.400 -0.090 0.000 2.441 155 D HA 0.383 5.022 4.640 -0.002 0.000 0.287 155 D C 1.312 177.582 176.300 -0.051 0.000 1.198 155 D CA 0.313 54.275 54.000 -0.064 0.000 0.894 155 D CB 0.508 41.257 40.800 -0.085 0.000 1.070 155 D HN 0.603 nan 8.370 nan 0.000 0.499 156 K N 0.963 121.349 120.400 -0.024 0.000 2.074 156 K HA -0.270 4.049 4.320 -0.002 0.000 0.209 156 K C 2.074 178.673 176.600 -0.002 0.000 1.048 156 K CA 2.503 58.785 56.287 -0.008 0.000 0.926 156 K CB -1.511 30.991 32.500 0.003 0.000 0.713 156 K HN 0.495 nan 8.250 nan 0.000 0.444 157 Q N -0.571 119.228 119.800 -0.002 0.000 2.234 157 Q HA -0.019 4.320 4.340 -0.002 0.000 0.206 157 Q C 2.327 178.331 176.000 0.006 0.000 0.980 157 Q CA 2.617 58.422 55.803 0.004 0.000 0.869 157 Q CB -0.997 27.744 28.738 0.004 0.000 0.912 157 Q HN 0.929 nan 8.270 nan 0.000 0.436 158 K N 0.185 120.583 120.400 -0.002 0.000 2.387 158 K HA 0.376 4.695 4.320 -0.002 0.000 0.203 158 K C 0.663 177.270 176.600 0.011 0.000 1.030 158 K CA 0.421 56.711 56.287 0.005 0.000 1.099 158 K CB -0.343 32.155 32.500 -0.004 0.000 0.863 158 K HN 0.672 nan 8.250 nan 0.000 0.529 159 N N -0.883 117.822 118.700 0.009 0.000 2.735 159 N HA -0.147 4.592 4.740 -0.002 0.000 0.248 159 N C 0.305 175.835 175.510 0.034 0.000 1.083 159 N CA 1.281 54.353 53.050 0.037 0.000 0.703 159 N CB -1.430 37.098 38.487 0.068 0.000 1.005 159 N HN 0.839 nan 8.380 nan 0.000 0.550 160 G N -1.139 107.592 108.800 -0.116 0.000 3.039 160 G HA2 0.737 4.695 3.960 -0.002 0.000 0.202 160 G HA3 0.737 4.695 3.960 -0.002 0.000 0.202 160 G C -0.553 174.003 174.900 -0.573 0.000 1.151 160 G CA -0.241 44.593 45.100 -0.443 0.000 0.836 160 G HN 0.635 nan 8.290 nan 0.000 0.598 161 I N -2.161 117.992 120.570 -0.694 0.000 3.191 161 I HA 0.839 5.008 4.170 -0.002 0.000 0.313 161 I C -1.230 174.739 176.117 -0.247 0.000 1.193 161 I CA -1.267 59.754 61.300 -0.465 0.000 0.968 161 I CB 2.696 40.325 38.000 -0.618 0.000 1.262 161 I HN 0.708 nan 8.210 nan 0.000 0.456 162 K N 2.409 122.739 120.400 -0.117 0.000 2.480 162 K HA 0.969 5.288 4.320 -0.002 0.000 0.258 162 K C -1.534 175.096 176.600 0.051 0.000 0.990 162 K CA -0.893 55.391 56.287 -0.006 0.000 0.857 162 K CB 2.638 35.153 32.500 0.026 0.000 1.384 162 K HN 1.024 nan 8.250 nan 0.000 0.446 163 A N 1.422 124.322 122.820 0.132 0.000 2.604 163 A HA 0.530 4.849 4.320 -0.002 0.000 0.295 163 A C -1.929 175.798 177.584 0.237 0.000 1.067 163 A CA -0.961 51.197 52.037 0.201 0.000 0.683 163 A CB 1.471 20.617 19.000 0.243 0.000 1.281 163 A HN 0.950 nan 8.150 nan 0.000 0.407 164 N N -0.008 118.849 118.700 0.262 0.000 2.324 164 N HA 0.776 5.515 4.740 -0.002 0.000 0.285 164 N C -1.147 174.519 175.510 0.260 0.000 1.076 164 N CA -0.343 52.730 53.050 0.038 0.000 0.864 164 N CB 2.221 40.659 38.487 -0.082 0.000 1.632 164 N HN 1.023 nan 8.380 nan 0.000 0.478 165 F N -1.780 118.107 119.950 -0.106 0.000 2.741 165 F HA 0.578 5.104 4.527 -0.002 0.000 0.311 165 F C -1.407 174.335 175.800 -0.097 0.000 1.149 165 F CA -1.064 56.922 58.000 -0.024 0.000 0.930 165 F CB 1.216 40.207 39.000 -0.014 0.000 1.312 165 F HN 0.229 nan 8.300 nan 0.000 0.450 166 K N 2.175 122.620 120.400 0.074 0.000 2.182 166 K HA 0.690 5.009 4.320 -0.002 0.000 0.262 166 K C -1.305 175.271 176.600 -0.042 0.000 0.957 166 K CA -0.829 55.430 56.287 -0.046 0.000 0.842 166 K CB 2.000 34.479 32.500 -0.034 0.000 1.099 166 K HN 0.462 nan 8.250 nan 0.000 0.438 167 I N 3.085 123.568 120.570 -0.145 0.000 2.465 167 I HA 0.335 4.503 4.170 -0.002 0.000 0.291 167 I C -0.264 175.632 176.117 -0.369 0.000 1.014 167 I CA -0.684 60.447 61.300 -0.281 0.000 1.093 167 I CB 1.702 39.506 38.000 -0.328 0.000 1.267 167 I HN 0.513 nan 8.210 nan 0.000 0.431 168 R N 5.299 125.550 120.500 -0.414 0.000 2.343 168 R HA 0.453 4.792 4.340 -0.002 0.000 0.320 168 R C -0.798 175.264 176.300 -0.397 0.000 0.956 168 R CA -0.739 55.176 56.100 -0.308 0.000 0.836 168 R CB 1.589 31.784 30.300 -0.175 0.000 1.151 168 R HN 0.477 nan 8.270 nan 0.000 0.450 169 H N 2.133 121.154 119.070 -0.081 0.000 2.519 169 H HA 0.169 4.724 4.556 -0.002 0.000 0.316 169 H C -0.243 175.068 175.328 -0.028 0.000 1.065 169 H CA -0.630 55.375 56.048 -0.071 0.000 1.264 169 H CB 1.138 30.914 29.762 0.023 0.000 1.413 169 H HN 0.512 nan 8.280 nan 0.000 0.465 170 N N 3.077 121.826 118.700 0.082 0.000 2.492 170 N HA 0.083 4.822 4.740 -0.002 0.000 0.262 170 N C 0.051 175.608 175.510 0.078 0.000 1.202 170 N CA -0.028 53.058 53.050 0.060 0.000 0.926 170 N CB 1.056 39.571 38.487 0.045 0.000 1.078 170 N HN 0.380 nan 8.380 nan 0.000 0.454 171 I N 1.305 121.911 120.570 0.061 0.000 2.566 171 I HA 0.016 4.185 4.170 -0.002 0.000 0.303 171 I C 1.758 177.903 176.117 0.046 0.000 0.983 171 I CA -0.482 60.850 61.300 0.053 0.000 1.235 171 I CB 1.446 39.473 38.000 0.045 0.000 1.386 171 I HN 0.677 nan 8.210 nan 0.000 0.494 172 E N 2.234 122.461 120.200 0.044 0.000 2.333 172 E HA -0.263 4.086 4.350 -0.002 0.000 0.200 172 E C 0.452 177.072 176.600 0.032 0.000 1.010 172 E CA 1.401 57.825 56.400 0.041 0.000 0.841 172 E CB -0.301 29.421 29.700 0.038 0.000 0.757 172 E HN 0.763 nan 8.360 nan 0.000 0.508 173 D N -0.545 119.872 120.400 0.029 0.000 2.340 173 D HA 0.113 4.752 4.640 -0.002 0.000 0.217 173 D C 1.330 177.644 176.300 0.023 0.000 1.081 173 D CA 0.445 54.459 54.000 0.024 0.000 0.842 173 D CB 0.532 41.344 40.800 0.020 0.000 0.934 173 D HN 0.324 nan 8.370 nan 0.000 0.511 174 G N -0.637 108.179 108.800 0.026 0.000 2.213 174 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.236 174 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.236 174 G C 0.470 175.383 174.900 0.022 0.000 0.991 174 G CA 0.312 45.426 45.100 0.024 0.000 0.629 174 G HN 0.600 nan 8.290 nan 0.000 0.517 175 S N -1.347 114.368 115.700 0.024 0.000 2.646 175 S HA 0.760 5.229 4.470 -0.002 0.000 0.273 175 S C 0.133 174.749 174.600 0.028 0.000 1.168 175 S CA 0.397 58.611 58.200 0.022 0.000 1.013 175 S CB 1.561 64.775 63.200 0.023 0.000 1.098 175 S HN 1.499 nan 8.310 nan 0.000 0.544 176 V N 1.423 121.354 119.914 0.028 0.000 2.789 176 V HA 0.622 4.740 4.120 -0.002 0.000 0.311 176 V C -1.545 174.582 176.094 0.055 0.000 1.073 176 V CA -0.591 61.730 62.300 0.034 0.000 0.921 176 V CB 2.008 33.835 31.823 0.007 0.000 1.009 176 V HN 0.912 nan 8.190 nan 0.000 0.426 177 Q N 4.605 124.463 119.800 0.096 0.000 2.400 177 Q HA 0.514 4.853 4.340 -0.002 0.000 0.255 177 Q C -1.140 174.951 176.000 0.152 0.000 1.008 177 Q CA -0.242 55.651 55.803 0.150 0.000 0.841 177 Q CB 1.408 30.274 28.738 0.213 0.000 1.220 177 Q HN 0.827 nan 8.270 nan 0.000 0.474 178 L N 3.214 124.492 121.223 0.092 0.000 2.397 178 L HA 0.734 5.073 4.340 -0.002 0.000 0.271 178 L C -0.970 175.911 176.870 0.018 0.000 1.148 178 L CA 0.257 55.111 54.840 0.022 0.000 0.825 178 L CB 1.120 43.177 42.059 -0.003 0.000 1.117 178 L HN 0.721 nan 8.230 nan 0.000 0.456 179 A N 4.339 127.101 122.820 -0.096 0.000 2.545 179 A HA 0.419 4.738 4.320 -0.002 0.000 0.300 179 A C -1.030 176.458 177.584 -0.160 0.000 1.252 179 A CA -0.709 51.140 52.037 -0.314 0.000 0.753 179 A CB 0.011 18.809 19.000 -0.337 0.000 1.144 179 A HN 0.702 nan 8.150 nan 0.000 0.457 180 D N 2.234 122.547 120.400 -0.144 0.000 2.325 180 D HA 0.251 4.890 4.640 -0.002 0.000 0.251 180 D C -0.537 175.636 176.300 -0.213 0.000 1.196 180 D CA 0.673 54.611 54.000 -0.102 0.000 0.866 180 D CB 0.646 41.489 40.800 0.071 0.000 1.101 180 D HN 0.552 nan 8.370 nan 0.000 0.476 181 H N 1.586 120.240 119.070 -0.693 0.000 2.489 181 H HA 0.309 4.864 4.556 -0.002 0.000 0.322 181 H C -0.722 174.049 175.328 -0.929 0.000 1.091 181 H CA -0.125 55.432 56.048 -0.818 0.000 1.291 181 H CB 0.594 29.433 29.762 -1.538 0.000 1.436 181 H HN 0.302 nan 8.280 nan 0.000 0.480 182 Y N 1.227 121.470 120.300 -0.095 0.000 2.361 182 Y HA 0.325 4.874 4.550 -0.002 0.000 0.337 182 Y C -0.051 175.881 175.900 0.053 0.000 0.965 182 Y CA -0.683 57.428 58.100 0.018 0.000 1.091 182 Y CB 1.804 40.308 38.460 0.074 0.000 1.182 182 Y HN 0.540 nan 8.280 nan 0.000 0.450 183 Q N 2.633 122.557 119.800 0.207 0.000 2.397 183 Q HA 0.620 4.959 4.340 -0.002 0.000 0.275 183 Q C -1.793 174.303 176.000 0.159 0.000 1.090 183 Q CA -0.901 55.027 55.803 0.207 0.000 0.809 183 Q CB 2.314 31.229 28.738 0.295 0.000 1.362 183 Q HN 0.780 nan 8.270 nan 0.000 0.431 184 Q N 1.918 121.796 119.800 0.130 0.000 2.289 184 Q HA 0.479 4.817 4.340 -0.002 0.000 0.270 184 Q C -1.707 174.330 176.000 0.062 0.000 1.038 184 Q CA -0.760 55.083 55.803 0.066 0.000 0.812 184 Q CB 2.246 31.021 28.738 0.063 0.000 1.300 184 Q HN 0.539 nan 8.270 nan 0.000 0.427 185 N N 0.628 119.303 118.700 -0.041 0.000 2.258 185 N HA 0.626 5.365 4.740 -0.002 0.000 0.299 185 N C -1.565 173.903 175.510 -0.070 0.000 1.047 185 N CA -0.495 52.545 53.050 -0.016 0.000 0.814 185 N CB 2.156 40.559 38.487 -0.139 0.000 1.413 185 N HN 0.555 nan 8.380 nan 0.000 0.478 186 T N -1.752 112.900 114.554 0.162 0.000 2.912 186 T HA 0.612 4.961 4.350 -0.002 0.000 0.299 186 T C -3.093 171.829 174.700 0.371 0.000 1.052 186 T CA -1.997 60.222 62.100 0.198 0.000 0.996 186 T CB 2.356 71.297 68.868 0.122 0.000 1.070 186 T HN 0.156 nan 8.240 nan 0.000 0.465 187 P HA 0.344 nan 4.420 nan 0.000 0.271 187 P C 0.417 177.829 177.300 0.187 0.000 1.218 187 P CA -0.539 62.734 63.100 0.289 0.000 0.780 187 P CB 1.249 33.075 31.700 0.210 0.000 0.901 188 I N 0.665 121.326 120.570 0.151 0.000 2.585 188 I HA 0.045 4.213 4.170 -0.002 0.000 0.254 188 I C 1.686 177.848 176.117 0.075 0.000 1.129 188 I CA 0.724 62.085 61.300 0.102 0.000 1.455 188 I CB -0.477 37.570 38.000 0.079 0.000 1.111 188 I HN 0.431 nan 8.210 nan 0.000 0.433 189 G N -0.227 108.613 108.800 0.067 0.000 2.580 189 G HA2 0.000 3.959 3.960 -0.002 0.000 0.278 189 G HA3 0.000 3.959 3.960 -0.002 0.000 0.278 189 G C -0.192 174.737 174.900 0.048 0.000 1.212 189 G CA -0.056 45.072 45.100 0.048 0.000 0.939 189 G HN 0.108 nan 8.290 nan 0.000 0.513 190 D N -1.469 118.952 120.400 0.036 0.000 2.369 190 D HA 0.193 4.832 4.640 -0.002 0.000 0.211 190 D C 1.476 177.793 176.300 0.027 0.000 1.077 190 D CA 0.252 54.272 54.000 0.034 0.000 0.842 190 D CB -0.083 40.733 40.800 0.027 0.000 0.947 190 D HN 0.482 nan 8.370 nan 0.000 0.509 191 G N 0.928 109.741 108.800 0.021 0.000 2.606 191 G HA2 0.357 4.316 3.960 -0.002 0.000 0.252 191 G HA3 0.357 4.316 3.960 -0.002 0.000 0.252 191 G C -2.068 172.839 174.900 0.012 0.000 1.206 191 G CA -0.885 44.221 45.100 0.011 0.000 0.861 191 G HN 0.083 nan 8.290 nan 0.000 0.561 192 P HA 0.264 nan 4.420 nan 0.000 0.271 192 P C -0.130 177.165 177.300 -0.009 0.000 1.218 192 P CA -0.063 63.039 63.100 0.004 0.000 0.780 192 P CB 1.294 32.992 31.700 -0.004 0.000 0.901 193 V N 0.126 120.044 119.914 0.007 0.000 3.126 193 V HA 0.536 4.655 4.120 -0.002 0.000 0.314 193 V C -0.290 175.810 176.094 0.009 0.000 1.138 193 V CA -1.328 60.960 62.300 -0.020 0.000 1.034 193 V CB 1.701 33.531 31.823 0.012 0.000 1.075 193 V HN 0.278 nan 8.190 nan 0.000 0.442 194 L N 2.410 123.623 121.223 -0.016 0.000 2.261 194 L HA 0.473 4.812 4.340 -0.002 0.000 0.289 194 L C -0.542 176.383 176.870 0.092 0.000 1.059 194 L CA -0.240 54.593 54.840 -0.011 0.000 0.816 194 L CB 0.902 42.899 42.059 -0.104 0.000 1.191 194 L HN 0.484 nan 8.230 nan 0.000 0.431 195 L N 6.501 127.768 121.223 0.074 0.000 2.260 195 L HA 0.423 4.762 4.340 -0.002 0.000 0.289 195 L C -1.818 175.114 176.870 0.104 0.000 1.057 195 L CA -1.686 53.199 54.840 0.074 0.000 0.811 195 L CB 0.909 42.995 42.059 0.044 0.000 1.184 195 L HN 0.395 nan 8.230 nan 0.000 0.429 196 P HA 0.221 nan 4.420 nan 0.000 0.279 196 P C -1.038 176.401 177.300 0.231 0.000 1.252 196 P CA -0.597 62.687 63.100 0.306 0.000 0.811 196 P CB 1.492 33.399 31.700 0.346 0.000 1.035 197 D N 0.788 121.288 120.400 0.168 0.000 2.383 197 D HA 0.139 4.778 4.640 -0.002 0.000 0.248 197 D C 0.275 176.623 176.300 0.081 0.000 1.170 197 D CA 0.034 54.049 54.000 0.025 0.000 0.977 197 D CB 0.246 40.971 40.800 -0.126 0.000 1.120 197 D HN 0.270 nan 8.370 nan 0.000 0.481 198 N N 1.569 120.318 118.700 0.081 0.000 2.412 198 N HA 0.052 4.791 4.740 -0.002 0.000 0.254 198 N C 0.167 175.793 175.510 0.193 0.000 1.232 198 N CA 0.566 53.690 53.050 0.123 0.000 0.880 198 N CB 0.214 38.755 38.487 0.091 0.000 1.076 198 N HN 0.478 nan 8.380 nan 0.000 0.458 199 H N -0.916 118.194 119.070 0.066 0.000 2.863 199 H HA 0.371 4.926 4.556 -0.002 0.000 0.274 199 H C -1.399 174.016 175.328 0.145 0.000 1.457 199 H CA -0.867 55.215 56.048 0.056 0.000 1.151 199 H CB 0.625 30.336 29.762 -0.085 0.000 1.844 199 H HN 0.536 nan 8.280 nan 0.000 0.562 200 Y N -0.331 119.903 120.300 -0.110 0.000 2.615 200 Y HA 0.708 5.257 4.550 -0.002 0.000 0.341 200 Y C -1.796 173.966 175.900 -0.231 0.000 1.089 200 Y CA -1.443 56.475 58.100 -0.304 0.000 1.049 200 Y CB 1.604 39.806 38.460 -0.430 0.000 1.296 200 Y HN 0.524 nan 8.280 nan 0.000 0.470 201 L N 2.720 123.844 121.223 -0.164 0.000 2.313 201 L HA 0.540 4.878 4.340 -0.002 0.000 0.283 201 L C -0.238 176.583 176.870 -0.082 0.000 1.013 201 L CA -0.927 53.798 54.840 -0.191 0.000 0.816 201 L CB 1.988 43.932 42.059 -0.192 0.000 1.236 201 L HN 0.807 nan 8.230 nan 0.000 0.419 202 S N 1.837 117.505 115.700 -0.054 0.000 2.438 202 S HA 0.549 5.018 4.470 -0.002 0.000 0.316 202 S C -0.376 174.234 174.600 0.016 0.000 1.084 202 S CA -0.314 57.910 58.200 0.041 0.000 1.107 202 S CB 0.724 63.974 63.200 0.083 0.000 0.981 202 S HN 0.592 nan 8.310 nan 0.000 0.466 203 T N 5.280 119.867 114.554 0.055 0.000 2.829 203 T HA 0.431 4.780 4.350 -0.002 0.000 0.280 203 T C -0.915 173.910 174.700 0.207 0.000 0.999 203 T CA -0.623 61.524 62.100 0.079 0.000 0.983 203 T CB 1.483 70.351 68.868 0.001 0.000 0.968 203 T HN 0.658 nan 8.240 nan 0.000 0.446 204 Q N 1.609 121.531 119.800 0.202 0.000 2.333 204 Q HA 0.601 4.940 4.340 -0.002 0.000 0.265 204 Q C -0.894 175.205 176.000 0.164 0.000 0.989 204 Q CA -0.636 55.324 55.803 0.262 0.000 0.842 204 Q CB 1.680 30.571 28.738 0.255 0.000 1.262 204 Q HN 0.505 nan 8.270 nan 0.000 0.451 205 S N 1.465 117.227 115.700 0.105 0.000 2.552 205 S HA 0.707 5.176 4.470 -0.002 0.000 0.314 205 S C -1.020 173.576 174.600 -0.007 0.000 1.099 205 S CA -0.716 57.452 58.200 -0.053 0.000 1.070 205 S CB 1.555 64.551 63.200 -0.340 0.000 0.998 205 S HN 0.647 nan 8.310 nan 0.000 0.474 206 A N 3.345 126.157 122.820 -0.012 0.000 2.304 206 A HA 0.774 5.093 4.320 -0.002 0.000 0.314 206 A C -1.052 176.498 177.584 -0.057 0.000 1.187 206 A CA -0.557 51.484 52.037 0.006 0.000 0.810 206 A CB 0.270 19.305 19.000 0.058 0.000 1.183 206 A HN 0.622 nan 8.150 nan 0.000 0.487 207 L N 2.441 123.599 121.223 -0.110 0.000 2.309 207 L HA 0.721 5.060 4.340 -0.002 0.000 0.282 207 L C 0.717 177.562 176.870 -0.041 0.000 1.036 207 L CA 0.503 55.212 54.840 -0.218 0.000 0.806 207 L CB 1.696 43.365 42.059 -0.651 0.000 1.220 207 L HN 0.906 nan 8.230 nan 0.000 0.429 208 S N 1.378 117.142 115.700 0.107 0.000 2.776 208 S HA 0.805 5.274 4.470 -0.002 0.000 0.292 208 S C -1.188 173.526 174.600 0.190 0.000 1.187 208 S CA -1.100 57.228 58.200 0.214 0.000 0.834 208 S CB 2.108 65.369 63.200 0.102 0.000 1.199 208 S HN 0.287 nan 8.310 nan 0.000 0.514 209 K N 0.857 121.323 120.400 0.109 0.000 2.328 209 K HA 0.499 4.818 4.320 -0.002 0.000 0.246 209 K C -1.684 175.038 176.600 0.203 0.000 0.955 209 K CA -0.533 55.810 56.287 0.094 0.000 0.817 209 K CB 1.739 34.221 32.500 -0.032 0.000 1.208 209 K HN 0.793 nan 8.250 nan 0.000 0.432 210 D N 3.421 124.063 120.400 0.402 0.000 2.347 210 D HA 0.132 4.771 4.640 -0.002 0.000 0.235 210 D C -1.370 174.957 176.300 0.045 0.000 1.149 210 D CA -2.081 51.971 54.000 0.086 0.000 0.850 210 D CB 1.208 41.933 40.800 -0.125 0.000 1.061 210 D HN 0.096 nan 8.370 nan 0.000 0.487 211 P HA -0.121 nan 4.420 nan 0.000 0.221 211 P C 0.293 177.585 177.300 -0.014 0.000 1.145 211 P CA 0.769 63.877 63.100 0.013 0.000 0.795 211 P CB 0.476 32.181 31.700 0.008 0.000 0.775 212 N N -0.308 118.364 118.700 -0.045 0.000 2.230 212 N HA 0.033 4.772 4.740 -0.002 0.000 0.202 212 N C 0.190 175.642 175.510 -0.097 0.000 1.119 212 N CA 0.165 53.180 53.050 -0.057 0.000 0.851 212 N CB 0.323 38.779 38.487 -0.052 0.000 0.990 212 N HN 0.230 nan 8.380 nan 0.000 0.497 213 E N 1.230 121.331 120.200 -0.165 0.000 2.134 213 E HA 0.195 4.544 4.350 -0.002 0.000 0.278 213 E C 0.504 177.018 176.600 -0.143 0.000 0.959 213 E CA -0.278 55.957 56.400 -0.275 0.000 0.783 213 E CB 0.754 30.011 29.700 -0.737 0.000 1.095 213 E HN -0.254 nan 8.360 nan 0.000 0.399 214 K N 3.234 123.593 120.400 -0.070 0.000 2.352 214 K HA 0.183 4.502 4.320 -0.002 0.000 0.194 214 K C 0.196 176.825 176.600 0.049 0.000 1.038 214 K CA 0.173 56.462 56.287 0.003 0.000 1.023 214 K CB 0.219 32.718 32.500 -0.002 0.000 0.840 214 K HN 0.423 nan 8.250 nan 0.000 0.519 215 R N 1.544 122.070 120.500 0.043 0.000 2.615 215 R HA 0.058 4.397 4.340 -0.002 0.000 0.270 215 R C -0.003 176.447 176.300 0.249 0.000 1.081 215 R CA -0.461 55.705 56.100 0.111 0.000 1.154 215 R CB 0.314 30.667 30.300 0.089 0.000 1.063 215 R HN -0.067 nan 8.270 nan 0.000 0.519 216 D N 2.042 122.601 120.400 0.265 0.000 2.417 216 D HA 0.003 4.642 4.640 -0.002 0.000 0.250 216 D C -0.435 176.180 176.300 0.526 0.000 1.166 216 D CA 0.680 54.901 54.000 0.369 0.000 0.881 216 D CB 0.359 41.352 40.800 0.321 0.000 1.164 216 D HN 0.538 nan 8.370 nan 0.000 0.467 217 H N 1.391 120.548 119.070 0.144 0.000 2.948 217 H HA 0.534 5.089 4.556 -0.001 0.000 0.315 217 H C -1.579 173.215 175.328 -0.890 0.000 1.360 217 H CA -1.132 54.756 56.048 -0.267 0.000 1.125 217 H CB 0.996 30.683 29.762 -0.126 0.000 1.844 217 H HN 0.418 nan 8.280 nan 0.000 0.529 218 M N 2.106 121.151 119.600 -0.924 0.000 2.277 218 M HA 0.437 4.915 4.480 -0.002 0.000 0.282 218 M C -2.136 174.083 176.300 -0.135 0.000 1.074 218 M CA -0.716 54.183 55.300 -0.669 0.000 0.954 218 M CB 2.040 34.097 32.600 -0.906 0.000 1.672 218 M HN 0.378 nan 8.290 nan 0.000 0.471 219 V N 5.117 125.019 119.914 -0.020 0.000 2.427 219 V HA 0.619 4.737 4.120 -0.002 0.000 0.286 219 V C -0.950 175.149 176.094 0.007 0.000 1.034 219 V CA -0.682 61.629 62.300 0.019 0.000 0.893 219 V CB 1.613 33.462 31.823 0.042 0.000 0.982 219 V HN 0.762 nan 8.190 nan 0.000 0.452 220 L N 5.876 127.102 121.223 0.006 0.000 2.410 220 L HA 0.722 5.061 4.340 -0.002 0.000 0.270 220 L C -1.167 175.659 176.870 -0.072 0.000 0.983 220 L CA -0.461 54.370 54.840 -0.014 0.000 0.822 220 L CB 1.767 43.874 42.059 0.079 0.000 1.285 220 L HN 0.614 nan 8.230 nan 0.000 0.409 221 L N 4.311 125.476 121.223 -0.097 0.000 2.349 221 L HA 0.652 4.991 4.340 -0.002 0.000 0.278 221 L C -0.964 175.768 176.870 -0.230 0.000 0.996 221 L CA 0.223 54.957 54.840 -0.177 0.000 0.825 221 L CB 1.514 43.515 42.059 -0.096 0.000 1.243 221 L HN 0.736 nan 8.230 nan 0.000 0.412 222 E N 4.020 123.983 120.200 -0.395 0.000 2.343 222 E HA 0.575 4.923 4.350 -0.002 0.000 0.270 222 E C -1.745 174.499 176.600 -0.594 0.000 0.895 222 E CA -0.560 55.645 56.400 -0.325 0.000 0.767 222 E CB 2.334 31.930 29.700 -0.172 0.000 1.248 222 E HN 0.417 nan 8.360 nan 0.000 0.440 223 F N 0.806 120.761 119.950 0.007 0.000 2.539 223 F HA 0.439 4.965 4.527 -0.002 0.000 0.318 223 F C -0.681 175.122 175.800 0.006 0.000 1.135 223 F CA -0.823 57.188 58.000 0.019 0.000 0.915 223 F CB 1.720 40.733 39.000 0.021 0.000 1.176 223 F HN 0.085 nan 8.300 nan 0.000 0.440 224 V N 2.094 122.097 119.914 0.148 0.000 2.638 224 V HA 0.712 4.830 4.120 -0.002 0.000 0.306 224 V C -0.628 175.475 176.094 0.015 0.000 1.052 224 V CA -0.608 61.722 62.300 0.051 0.000 0.885 224 V CB 2.246 34.066 31.823 -0.003 0.000 0.999 224 V HN 0.804 nan 8.190 nan 0.000 0.424 225 T N 3.160 117.682 114.554 -0.053 0.000 2.916 225 T HA 0.727 5.076 4.350 -0.002 0.000 0.298 225 T C -0.076 174.463 174.700 -0.269 0.000 1.031 225 T CA -0.334 61.691 62.100 -0.126 0.000 0.993 225 T CB 1.866 70.686 68.868 -0.081 0.000 1.045 225 T HN 0.978 nan 8.240 nan 0.000 0.454 226 A N 2.036 124.591 122.820 -0.441 0.000 2.340 226 A HA 0.941 5.259 4.320 -0.002 0.000 0.268 226 A C 0.246 177.528 177.584 -0.504 0.000 1.100 226 A CA -0.217 51.450 52.037 -0.615 0.000 0.803 226 A CB 0.235 18.459 19.000 -1.293 0.000 1.043 226 A HN 1.324 nan 8.150 nan 0.000 0.488 227 A N -0.461 121.991 122.820 -0.613 0.000 2.493 227 A HA 0.784 5.103 4.320 -0.002 0.000 0.300 227 A C 0.553 177.789 177.584 -0.581 0.000 1.152 227 A CA 0.022 51.715 52.037 -0.574 0.000 0.643 227 A CB -0.016 18.609 19.000 -0.625 0.000 1.316 227 A HN 2.616 nan 8.150 nan 0.000 0.469 228 G N -1.449 107.211 108.800 -0.233 0.000 2.218 228 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.216 228 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.216 228 G C 0.152 175.100 174.900 0.080 0.000 0.994 228 G CA 0.319 45.461 45.100 0.069 0.000 0.637 228 G HN 1.028 nan 8.290 nan 0.000 0.505 229 I N 0.000 120.592 120.570 0.036 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.340 61.300 0.068 0.000 1.566 229 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494