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 2qbc_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 E N 3.485 123.658 120.200 -0.045 0.000 2.246 2 E HA 0.682 5.032 4.350 -0.000 0.000 0.266 2 E C -2.024 174.523 176.600 -0.088 0.000 0.880 2 E CA -0.415 55.946 56.400 -0.065 0.000 0.762 2 E CB 1.458 31.133 29.700 -0.041 0.000 1.180 2 E HN 0.694 nan 8.360 nan 0.000 0.416 3 L N 4.004 125.151 121.223 -0.126 0.000 2.309 3 L HA 0.479 4.819 4.340 -0.000 0.000 0.282 3 L C -0.335 176.481 176.870 -0.090 0.000 1.036 3 L CA -1.021 53.737 54.840 -0.136 0.000 0.806 3 L CB 1.605 43.527 42.059 -0.227 0.000 1.220 3 L HN 0.386 nan 8.230 nan 0.000 0.429 4 V N 5.025 124.899 119.914 -0.067 0.000 2.427 4 V HA 0.093 4.213 4.120 -0.000 0.000 0.268 4 V C 1.402 177.470 176.094 -0.044 0.000 1.046 4 V CA -0.289 61.983 62.300 -0.047 0.000 0.970 4 V CB 1.212 33.015 31.823 -0.033 0.000 1.001 4 V HN 0.580 nan 8.190 nan 0.000 0.476 5 L N 5.216 126.416 121.223 -0.039 0.000 2.869 5 L HA 0.013 4.353 4.340 -0.000 0.000 0.259 5 L C 1.687 178.544 176.870 -0.022 0.000 1.162 5 L CA 0.664 55.485 54.840 -0.032 0.000 0.975 5 L CB -0.999 41.042 42.059 -0.029 0.000 1.217 5 L HN 0.890 nan 8.230 nan 0.000 0.418 6 K N 0.457 120.844 120.400 -0.020 0.000 1.779 6 K HA -0.374 3.946 4.320 -0.000 0.000 0.128 6 K C 1.096 177.686 176.600 -0.016 0.000 1.288 6 K CA 2.306 58.585 56.287 -0.014 0.000 0.398 6 K CB -1.119 31.377 32.500 -0.007 0.000 0.609 6 K HN 0.516 nan 8.250 nan 0.000 0.874 7 D N 0.430 120.820 120.400 -0.017 0.000 2.321 7 D HA -0.275 4.365 4.640 -0.000 0.000 0.194 7 D C 1.687 177.975 176.300 -0.020 0.000 1.013 7 D CA 2.597 56.585 54.000 -0.020 0.000 0.863 7 D CB -1.127 39.657 40.800 -0.027 0.000 1.011 7 D HN 0.643 nan 8.370 nan 0.000 0.457 8 A N -0.057 122.750 122.820 -0.021 0.000 2.032 8 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 8 A C 1.181 178.753 177.584 -0.019 0.000 1.165 8 A CA 1.968 53.993 52.037 -0.020 0.000 0.645 8 A CB -0.949 18.039 19.000 -0.020 0.000 0.807 8 A HN 0.410 nan 8.150 nan 0.000 0.453 9 Q N -1.380 118.408 119.800 -0.020 0.000 2.453 9 Q HA -0.134 4.206 4.340 -0.000 0.000 0.350 9 Q C 0.342 176.330 176.000 -0.021 0.000 1.447 9 Q CA 0.815 56.606 55.803 -0.020 0.000 0.968 9 Q CB -1.574 27.154 28.738 -0.017 0.000 1.175 9 Q HN 0.478 nan 8.270 nan 0.000 0.354 10 S N -0.714 114.972 115.700 -0.024 0.000 2.780 10 S HA 0.619 5.089 4.470 -0.000 0.000 0.248 10 S C 0.135 174.718 174.600 -0.028 0.000 1.036 10 S CA 0.040 58.226 58.200 -0.023 0.000 1.061 10 S CB 1.063 64.251 63.200 -0.021 0.000 1.037 10 S HN 1.143 nan 8.310 nan 0.000 0.584 11 A N 1.069 123.868 122.820 -0.035 0.000 5.100 11 A HA -0.099 4.221 4.320 -0.000 0.000 0.533 11 A C 0.345 177.896 177.584 -0.054 0.000 1.142 11 A CA 0.251 52.261 52.037 -0.045 0.000 0.463 11 A CB -1.053 17.925 19.000 -0.037 0.000 3.021 11 A HN 0.300 nan 8.150 nan 0.000 0.487 12 L N -0.500 120.678 121.223 -0.074 0.000 2.713 12 L HA 0.244 4.584 4.340 -0.000 0.000 0.223 12 L C 1.137 177.960 176.870 -0.078 0.000 1.040 12 L CA 2.142 56.929 54.840 -0.088 0.000 0.894 12 L CB -1.336 40.636 42.059 -0.144 0.000 1.361 12 L HN 1.604 nan 8.230 nan 0.000 0.490 13 T N 1.332 115.837 114.554 -0.082 0.000 2.340 13 T HA -0.043 4.307 4.350 -0.000 0.000 0.534 13 T C -0.257 174.411 174.700 -0.054 0.000 0.845 13 T CA 0.605 62.672 62.100 -0.056 0.000 2.838 13 T CB -1.654 67.195 68.868 -0.032 0.000 1.755 13 T HN 0.299 nan 8.240 nan 0.000 0.500 14 V N -0.829 119.048 119.914 -0.062 0.000 3.158 14 V HA 0.973 5.093 4.120 -0.000 0.000 0.311 14 V C 0.636 176.771 176.094 0.068 0.000 1.181 14 V CA -0.562 61.733 62.300 -0.009 0.000 1.054 14 V CB 2.132 33.890 31.823 -0.108 0.000 1.085 14 V HN 0.961 nan 8.190 nan 0.000 0.446 15 S N -0.168 115.618 115.700 0.143 0.000 2.525 15 S HA 0.078 4.548 4.470 -0.000 0.000 0.285 15 S C 0.773 175.469 174.600 0.160 0.000 1.283 15 S CA 0.672 58.948 58.200 0.127 0.000 1.072 15 S CB 0.251 63.517 63.200 0.110 0.000 0.867 15 S HN 1.048 nan 8.310 nan 0.000 0.492 16 E N 2.873 123.133 120.200 0.099 0.000 2.511 16 E HA -0.018 4.332 4.350 -0.000 0.000 0.196 16 E C 0.853 177.500 176.600 0.079 0.000 1.066 16 E CA 0.738 57.196 56.400 0.096 0.000 0.871 16 E CB 0.026 29.761 29.700 0.059 0.000 0.863 16 E HN 0.831 nan 8.360 nan 0.000 0.520 17 T N -1.311 113.281 114.554 0.062 0.000 3.040 17 T HA -0.070 4.280 4.350 -0.000 0.000 0.252 17 T C 1.749 176.442 174.700 -0.013 0.000 1.064 17 T CA 1.138 63.252 62.100 0.024 0.000 1.110 17 T CB 0.238 69.113 68.868 0.013 0.000 0.921 17 T HN 0.249 nan 8.240 nan 0.000 0.480 18 T N -1.306 113.240 114.554 -0.014 0.000 3.069 18 T HA 0.313 4.663 4.350 -0.000 0.000 0.252 18 T C 0.542 174.987 174.700 -0.425 0.000 1.053 18 T CA -0.159 61.830 62.100 -0.186 0.000 0.964 18 T CB -0.280 68.484 68.868 -0.173 0.000 1.005 18 T HN 0.237 nan 8.240 nan 0.000 0.532 19 F N -0.345 119.602 119.950 -0.005 0.000 3.031 19 F HA 0.503 5.030 4.527 -0.000 0.000 0.365 19 F C 1.716 177.518 175.800 0.003 0.000 1.128 19 F CA -0.543 57.456 58.000 -0.003 0.000 1.068 19 F CB 0.890 39.886 39.000 -0.006 0.000 1.280 19 F HN 0.275 nan 8.300 nan 0.000 0.529 20 G N -0.469 108.412 108.800 0.135 0.000 2.695 20 G HA2 0.090 4.050 3.960 -0.000 0.000 0.205 20 G HA3 0.090 4.050 3.960 -0.000 0.000 0.205 20 G C 0.426 175.362 174.900 0.060 0.000 1.068 20 G CA -0.324 44.832 45.100 0.093 0.000 0.842 20 G HN 0.019 nan 8.290 nan 0.000 0.628 21 R N 2.068 122.591 120.500 0.039 0.000 2.538 21 R HA 0.054 4.394 4.340 -0.000 0.000 0.273 21 R C -0.236 176.099 176.300 0.058 0.000 0.967 21 R CA 0.381 56.499 56.100 0.030 0.000 1.101 21 R CB -0.010 30.289 30.300 -0.000 0.000 0.908 21 R HN 0.349 nan 8.270 nan 0.000 0.411 22 D N 3.221 123.659 120.400 0.062 0.000 2.384 22 D HA 0.057 4.697 4.640 -0.000 0.000 0.244 22 D C -0.173 176.224 176.300 0.163 0.000 1.251 22 D CA -0.355 53.705 54.000 0.099 0.000 0.961 22 D CB 0.166 41.011 40.800 0.076 0.000 1.116 22 D HN 0.332 nan 8.370 nan 0.000 0.484 23 F N 0.152 120.100 119.950 -0.004 0.000 2.450 23 F HA 0.207 4.734 4.527 -0.000 0.000 0.339 23 F C 0.730 176.529 175.800 -0.003 0.000 1.146 23 F CA -0.508 57.490 58.000 -0.005 0.000 1.267 23 F CB 0.366 39.366 39.000 0.000 0.000 1.178 23 F HN 0.443 nan 8.300 nan 0.000 0.585 24 N N 3.177 121.541 118.700 -0.560 0.000 2.664 24 N HA 0.036 4.776 4.740 -0.000 0.000 0.287 24 N C 0.895 176.034 175.510 -0.618 0.000 1.869 24 N CA -0.023 52.780 53.050 -0.411 0.000 0.832 24 N CB 0.105 38.454 38.487 -0.229 0.000 1.293 24 N HN 0.845 nan 8.380 nan 0.000 0.498 25 E N 0.839 120.519 120.200 -0.867 0.000 2.172 25 E HA -0.340 4.010 4.350 -0.000 0.000 0.213 25 E C 1.673 178.133 176.600 -0.235 0.000 1.051 25 E CA 2.128 58.182 56.400 -0.577 0.000 0.860 25 E CB 0.032 29.648 29.700 -0.141 0.000 0.755 25 E HN 0.629 nan 8.360 nan 0.000 0.462 26 A N 0.611 123.330 122.820 -0.168 0.000 1.865 26 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 26 A C 2.110 179.674 177.584 -0.032 0.000 1.191 26 A CA 1.676 53.664 52.037 -0.080 0.000 0.623 26 A CB -0.808 18.150 19.000 -0.070 0.000 0.826 26 A HN 0.387 nan 8.150 nan 0.000 0.444 27 L N 0.514 121.685 121.223 -0.087 0.000 1.937 27 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 27 L C 2.611 179.460 176.870 -0.036 0.000 1.077 27 L CA 2.774 57.580 54.840 -0.056 0.000 0.758 27 L CB -0.915 41.092 42.059 -0.087 0.000 0.888 27 L HN 0.480 nan 8.230 nan 0.000 0.433 28 V N -1.764 118.088 119.914 -0.103 0.000 2.311 28 V HA -0.430 3.690 4.120 -0.000 0.000 0.256 28 V C 2.499 178.598 176.094 0.009 0.000 1.077 28 V CA 2.581 64.845 62.300 -0.060 0.000 1.067 28 V CB -1.818 29.937 31.823 -0.113 0.000 0.659 28 V HN 0.831 nan 8.190 nan 0.000 0.451 29 H N 0.601 119.636 119.070 -0.058 0.000 2.319 29 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 29 H C 2.354 177.689 175.328 0.011 0.000 1.092 29 H CA 2.341 58.383 56.048 -0.010 0.000 1.302 29 H CB -0.272 29.480 29.762 -0.018 0.000 1.373 29 H HN 0.582 nan 8.280 nan 0.000 0.497 30 Q N 0.156 120.012 119.800 0.093 0.000 2.500 30 Q HA -0.063 4.277 4.340 -0.000 0.000 0.213 30 Q C 1.256 177.264 176.000 0.013 0.000 0.974 30 Q CA 1.001 56.834 55.803 0.050 0.000 0.918 30 Q CB 0.308 29.091 28.738 0.075 0.000 0.980 30 Q HN 0.480 nan 8.270 nan 0.000 0.505 31 V N -0.737 119.186 119.914 0.014 0.000 3.048 31 V HA -0.098 4.022 4.120 -0.000 0.000 0.241 31 V C 2.111 178.250 176.094 0.075 0.000 1.129 31 V CA 1.010 63.350 62.300 0.067 0.000 1.128 31 V CB 0.590 32.471 31.823 0.097 0.000 0.849 31 V HN 0.371 nan 8.190 nan 0.000 0.475 32 V N -1.609 118.307 119.914 0.003 0.000 2.379 32 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 32 V C 2.163 178.256 176.094 -0.001 0.000 1.044 32 V CA 1.869 64.173 62.300 0.007 0.000 1.036 32 V CB -0.902 30.898 31.823 -0.040 0.000 0.664 32 V HN 0.272 nan 8.190 nan 0.000 0.453 33 V N 1.190 121.023 119.914 -0.136 0.000 2.515 33 V HA -0.103 4.017 4.120 -0.000 0.000 0.250 33 V C 3.098 179.181 176.094 -0.018 0.000 1.058 33 V CA 1.942 64.169 62.300 -0.121 0.000 1.064 33 V CB -1.202 30.480 31.823 -0.235 0.000 0.675 33 V HN 0.649 nan 8.190 nan 0.000 0.461 34 A N -1.164 121.660 122.820 0.006 0.000 1.969 34 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 34 A C 2.122 179.729 177.584 0.037 0.000 1.169 34 A CA 1.729 53.781 52.037 0.024 0.000 0.635 34 A CB -0.642 18.379 19.000 0.035 0.000 0.810 34 A HN 0.606 nan 8.150 nan 0.000 0.445 35 Y N 0.088 120.376 120.300 -0.021 0.000 2.395 35 Y HA 0.145 4.695 4.550 -0.000 0.000 0.293 35 Y C 2.557 178.447 175.900 -0.017 0.000 1.123 35 Y CA 0.429 58.523 58.100 -0.010 0.000 1.227 35 Y CB -0.240 38.228 38.460 0.015 0.000 1.012 35 Y HN 0.328 nan 8.280 nan 0.000 0.552 36 A N 0.791 123.688 122.820 0.129 0.000 1.883 36 A HA -0.008 4.311 4.320 -0.000 0.000 0.217 36 A C 1.875 179.452 177.584 -0.012 0.000 1.186 36 A CA 1.300 53.375 52.037 0.064 0.000 0.624 36 A CB -1.424 17.591 19.000 0.025 0.000 0.822 36 A HN 0.432 nan 8.150 nan 0.000 0.444 37 A N -2.879 119.924 122.820 -0.027 0.000 2.267 37 A HA 0.460 4.780 4.320 -0.000 0.000 0.276 37 A C 2.046 179.565 177.584 -0.109 0.000 1.336 37 A CA 0.596 52.603 52.037 -0.050 0.000 0.815 37 A CB -1.005 18.003 19.000 0.014 0.000 1.256 37 A HN 2.068 nan 8.150 nan 0.000 0.512 38 G N -1.797 106.948 108.800 -0.092 0.000 3.163 38 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.227 38 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.227 38 G C 1.501 176.311 174.900 -0.150 0.000 1.300 38 G CA 1.750 46.768 45.100 -0.137 0.000 0.867 38 G HN 2.009 nan 8.290 nan 0.000 0.533 39 A N 0.521 123.239 122.820 -0.171 0.000 2.167 39 A HA 0.367 4.687 4.320 -0.000 0.000 0.214 39 A C 1.524 179.043 177.584 -0.108 0.000 1.151 39 A CA 1.092 53.054 52.037 -0.126 0.000 0.735 39 A CB -0.108 18.838 19.000 -0.089 0.000 0.802 39 A HN 0.384 nan 8.150 nan 0.000 0.467 40 R N 1.030 121.443 120.500 -0.146 0.000 2.449 40 R HA 0.097 4.437 4.340 -0.000 0.000 0.296 40 R C -0.022 176.174 176.300 -0.172 0.000 1.047 40 R CA 0.208 56.172 56.100 -0.226 0.000 1.018 40 R CB 0.190 30.215 30.300 -0.458 0.000 0.962 40 R HN 0.666 nan 8.270 nan 0.000 0.428 41 Q N 1.644 121.360 119.800 -0.139 0.000 2.256 41 Q HA 0.357 4.697 4.340 -0.000 0.000 0.257 41 Q C 0.602 176.576 176.000 -0.044 0.000 0.936 41 Q CA -0.408 55.355 55.803 -0.068 0.000 0.903 41 Q CB 1.492 30.204 28.738 -0.044 0.000 1.263 41 Q HN 0.738 nan 8.270 nan 0.000 0.440 42 G N 1.404 110.214 108.800 0.016 0.000 2.620 42 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.180 42 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.180 42 G C -0.120 174.803 174.900 0.039 0.000 1.545 42 G CA 0.715 45.854 45.100 0.065 0.000 0.866 42 G HN 1.333 nan 8.290 nan 0.000 0.432 43 T N -1.371 113.201 114.554 0.031 0.000 2.481 43 T HA -0.152 4.198 4.350 -0.000 0.000 0.509 43 T C -0.270 174.447 174.700 0.027 0.000 0.816 43 T CA 0.691 62.804 62.100 0.022 0.000 2.695 43 T CB -1.310 67.565 68.868 0.011 0.000 1.693 43 T HN 0.620 nan 8.240 nan 0.000 0.491 44 R N 2.047 122.566 120.500 0.031 0.000 2.476 44 R HA 0.802 5.142 4.340 -0.000 0.000 0.305 44 R C 1.064 177.379 176.300 0.026 0.000 0.965 44 R CA -0.095 56.025 56.100 0.033 0.000 0.867 44 R CB 1.733 32.060 30.300 0.045 0.000 1.176 44 R HN 0.756 nan 8.270 nan 0.000 0.447 45 A N 2.586 125.421 122.820 0.023 0.000 3.289 45 A HA 0.078 4.398 4.320 -0.000 0.000 0.157 45 A C -0.454 177.143 177.584 0.022 0.000 1.293 45 A CA 0.573 52.621 52.037 0.019 0.000 0.896 45 A CB -0.210 18.800 19.000 0.017 0.000 0.998 45 A HN 0.648 nan 8.150 nan 0.000 0.519 46 Q N -1.569 118.244 119.800 0.022 0.000 3.209 46 Q HA -0.100 4.240 4.340 -0.000 0.000 0.030 46 Q C -1.186 174.824 176.000 0.015 0.000 1.696 46 Q CA 1.009 56.826 55.803 0.023 0.000 0.251 46 Q CB -0.924 27.836 28.738 0.036 0.000 0.583 46 Q HN 0.703 nan 8.270 nan 0.000 0.322 47 K N 1.517 121.922 120.400 0.008 0.000 2.545 47 K HA 0.392 4.712 4.320 -0.000 0.000 0.252 47 K C 0.389 176.981 176.600 -0.014 0.000 0.948 47 K CA -0.154 56.132 56.287 -0.002 0.000 0.827 47 K CB 1.760 34.257 32.500 -0.004 0.000 1.128 47 K HN 0.752 nan 8.250 nan 0.000 0.429 48 T N -0.458 114.084 114.554 -0.020 0.000 2.616 48 T HA -0.033 4.317 4.350 -0.000 0.000 0.327 48 T C 1.124 175.792 174.700 -0.055 0.000 1.049 48 T CA -0.101 61.973 62.100 -0.043 0.000 1.022 48 T CB 0.485 69.329 68.868 -0.040 0.000 1.009 48 T HN 0.773 nan 8.240 nan 0.000 0.535 49 R N 0.313 120.766 120.500 -0.079 0.000 2.366 49 R HA 0.306 4.646 4.340 -0.000 0.000 0.201 49 R C 1.355 177.609 176.300 -0.078 0.000 1.057 49 R CA 0.604 56.652 56.100 -0.088 0.000 1.086 49 R CB -0.612 29.617 30.300 -0.118 0.000 0.914 49 R HN 0.606 nan 8.270 nan 0.000 0.476 50 A N 0.867 123.652 122.820 -0.058 0.000 1.975 50 A HA 0.097 4.417 4.320 -0.000 0.000 0.197 50 A C 1.654 179.217 177.584 -0.036 0.000 1.537 50 A CA -0.294 51.715 52.037 -0.048 0.000 0.972 50 A CB 0.280 19.256 19.000 -0.041 0.000 1.019 50 A HN 0.247 nan 8.150 nan 0.000 0.488 51 E N 0.885 121.068 120.200 -0.029 0.000 2.160 51 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 51 E C 0.501 177.090 176.600 -0.020 0.000 0.991 51 E CA 0.706 57.095 56.400 -0.019 0.000 0.810 51 E CB -0.791 28.901 29.700 -0.013 0.000 0.742 51 E HN 0.324 nan 8.360 nan 0.000 0.466 52 V N 3.192 123.091 119.914 -0.025 0.000 2.752 52 V HA -0.106 4.014 4.120 -0.000 0.000 0.306 52 V C 1.036 177.117 176.094 -0.022 0.000 1.099 52 V CA 1.156 63.442 62.300 -0.023 0.000 1.240 52 V CB 0.173 31.979 31.823 -0.030 0.000 0.887 52 V HN 0.288 nan 8.190 nan 0.000 0.499 53 T N 2.168 116.713 114.554 -0.015 0.000 4.475 53 T HA 0.479 4.829 4.350 -0.000 0.000 0.254 53 T C 0.392 175.082 174.700 -0.015 0.000 1.160 53 T CA 0.093 62.185 62.100 -0.013 0.000 1.091 53 T CB -0.285 68.578 68.868 -0.008 0.000 1.377 53 T HN 0.968 nan 8.240 nan 0.000 1.057 54 G N 0.225 109.011 108.800 -0.024 0.000 2.714 54 G HA2 0.595 4.555 3.960 -0.000 0.000 0.292 54 G HA3 0.595 4.555 3.960 -0.000 0.000 0.292 54 G C -0.949 173.931 174.900 -0.033 0.000 1.308 54 G CA -0.927 44.156 45.100 -0.028 0.000 0.964 54 G HN 0.452 nan 8.290 nan 0.000 0.484 55 S N -1.501 114.178 115.700 -0.036 0.000 2.610 55 S HA 0.486 4.956 4.470 -0.000 0.000 0.273 55 S C 1.583 176.152 174.600 -0.052 0.000 1.274 55 S CA 0.262 58.441 58.200 -0.035 0.000 1.023 55 S CB 1.101 64.285 63.200 -0.025 0.000 0.962 55 S HN 1.067 nan 8.310 nan 0.000 0.523 56 G N 2.484 111.259 108.800 -0.042 0.000 2.598 56 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.215 56 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.215 56 G C 0.563 175.431 174.900 -0.053 0.000 1.131 56 G CA 0.057 45.127 45.100 -0.050 0.000 0.785 56 G HN 0.724 nan 8.290 nan 0.000 0.539 57 K N 0.404 120.779 120.400 -0.042 0.000 2.440 57 K HA 0.151 4.471 4.320 -0.000 0.000 0.270 57 K C -0.576 175.972 176.600 -0.088 0.000 0.980 57 K CA 0.259 56.527 56.287 -0.032 0.000 0.953 57 K CB 0.253 32.743 32.500 -0.016 0.000 0.925 57 K HN -0.062 nan 8.250 nan 0.000 0.497 58 K N 4.303 124.651 120.400 -0.087 0.000 2.483 58 K HA 0.290 4.610 4.320 -0.000 0.000 0.256 58 K C -2.610 173.845 176.600 -0.241 0.000 0.961 58 K CA -1.877 54.243 56.287 -0.277 0.000 0.873 58 K CB 1.618 33.857 32.500 -0.434 0.000 1.107 58 K HN 0.327 nan 8.250 nan 0.000 0.432 59 P HA -0.053 nan 4.420 nan 0.000 0.257 59 P C -0.711 176.546 177.300 -0.071 0.000 1.269 59 P CA 0.201 63.261 63.100 -0.068 0.000 1.122 59 P CB 0.035 31.726 31.700 -0.014 0.000 1.285 60 W N 1.940 123.254 121.300 0.023 0.000 2.093 60 W HA 0.380 5.040 4.660 -0.000 0.000 0.626 60 W C 0.925 177.459 176.519 0.025 0.000 1.436 60 W CA -0.832 56.524 57.345 0.019 0.000 1.314 60 W CB 0.611 30.072 29.460 0.003 0.000 3.308 60 W HN -0.034 nan 8.180 nan 0.000 0.758 61 R N 0.400 121.152 120.500 0.419 0.000 3.437 61 R HA -0.188 4.152 4.340 -0.000 0.000 0.471 61 R C 0.994 177.345 176.300 0.085 0.000 0.961 61 R CA 0.879 57.067 56.100 0.146 0.000 1.099 61 R CB -2.281 28.107 30.300 0.148 0.000 1.847 61 R HN 0.745 nan 8.270 nan 0.000 0.491 62 Q N 1.051 120.875 119.800 0.040 0.000 2.440 62 Q HA -0.276 4.064 4.340 -0.000 0.000 0.228 62 Q C -0.431 175.577 176.000 0.013 0.000 1.100 62 Q CA 2.753 58.495 55.803 -0.102 0.000 0.991 62 Q CB -0.086 28.179 28.738 -0.788 0.000 1.027 62 Q HN 0.479 nan 8.270 nan 0.000 0.528 63 K N -0.850 119.505 120.400 -0.075 0.000 2.156 63 K HA 0.434 4.754 4.320 -0.000 0.000 0.271 63 K C 0.295 176.891 176.600 -0.007 0.000 0.995 63 K CA 0.201 56.472 56.287 -0.026 0.000 0.890 63 K CB 1.651 34.119 32.500 -0.053 0.000 1.073 63 K HN 0.622 nan 8.250 nan 0.000 0.454 64 G N 1.475 110.284 108.800 0.014 0.000 2.561 64 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.203 64 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.203 64 G C 0.322 175.242 174.900 0.034 0.000 1.101 64 G CA -0.040 45.070 45.100 0.017 0.000 0.711 64 G HN 0.603 nan 8.290 nan 0.000 0.511 65 T N 1.038 115.625 114.554 0.055 0.000 2.910 65 T HA 0.521 4.871 4.350 -0.000 0.000 0.293 65 T C 1.798 176.537 174.700 0.065 0.000 1.015 65 T CA 0.901 63.041 62.100 0.066 0.000 1.094 65 T CB 1.105 70.031 68.868 0.096 0.000 0.968 65 T HN 1.076 nan 8.240 nan 0.000 0.521 66 G N 3.629 112.460 108.800 0.052 0.000 2.422 66 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.218 66 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.218 66 G C 0.756 175.688 174.900 0.053 0.000 1.140 66 G CA 0.505 45.632 45.100 0.044 0.000 0.775 66 G HN 0.933 nan 8.290 nan 0.000 0.545 67 R N 0.264 120.802 120.500 0.063 0.000 2.827 67 R HA 0.536 4.876 4.340 -0.000 0.000 0.269 67 R C 0.502 176.863 176.300 0.103 0.000 1.048 67 R CA 0.095 56.235 56.100 0.067 0.000 1.173 67 R CB 0.342 30.685 30.300 0.072 0.000 1.070 67 R HN 0.077 nan 8.270 nan 0.000 0.498 68 A N 1.561 124.442 122.820 0.102 0.000 2.310 68 A HA 0.182 4.502 4.320 -0.000 0.000 0.260 68 A C 0.886 178.594 177.584 0.207 0.000 1.112 68 A CA -0.436 51.682 52.037 0.137 0.000 0.804 68 A CB 0.173 19.244 19.000 0.118 0.000 1.081 68 A HN 0.858 nan 8.150 nan 0.000 0.499 69 R N 0.784 121.414 120.500 0.217 0.000 2.317 69 R HA -0.232 4.108 4.340 -0.000 0.000 0.222 69 R C 0.951 177.342 176.300 0.153 0.000 1.087 69 R CA 2.135 58.400 56.100 0.276 0.000 0.840 69 R CB -2.168 28.253 30.300 0.202 0.000 0.874 69 R HN 1.905 nan 8.270 nan 0.000 0.418 70 S N -2.411 113.303 115.700 0.024 0.000 3.098 70 S HA -0.061 4.409 4.470 -0.000 0.000 0.805 70 S C 0.428 174.478 174.600 -0.916 0.000 0.883 70 S CA 0.583 58.632 58.200 -0.251 0.000 1.384 70 S CB -1.220 62.074 63.200 0.156 0.000 1.040 70 S HN 0.815 nan 8.310 nan 0.000 0.525 71 G N 0.956 109.210 108.800 -0.910 0.000 3.342 71 G HA2 0.527 4.487 3.960 -0.000 0.000 0.252 71 G HA3 0.527 4.487 3.960 -0.000 0.000 0.252 71 G C -0.011 174.454 174.900 -0.724 0.000 1.011 71 G CA 0.519 45.027 45.100 -0.986 0.000 0.869 71 G HN 1.978 nan 8.290 nan 0.000 0.514 72 S N -0.493 114.744 115.700 -0.771 0.000 2.570 72 S HA 0.211 4.681 4.470 -0.000 0.000 0.286 72 S C -0.355 173.803 174.600 -0.737 0.000 1.143 72 S CA -0.632 57.211 58.200 -0.595 0.000 0.921 72 S CB 0.931 63.872 63.200 -0.432 0.000 1.108 72 S HN 0.275 nan 8.310 nan 0.000 0.456 73 I N 4.299 124.599 120.570 -0.451 0.000 3.609 73 I HA 0.246 4.416 4.170 -0.000 0.000 0.305 73 I C 0.693 176.685 176.117 -0.209 0.000 1.239 73 I CA 0.582 61.704 61.300 -0.297 0.000 1.191 73 I CB -0.510 37.445 38.000 -0.075 0.000 1.020 73 I HN 0.619 nan 8.210 nan 0.000 0.471 74 K N -0.481 119.731 120.400 -0.313 0.000 2.517 74 K HA 0.215 4.535 4.320 -0.000 0.000 0.210 74 K C 0.498 176.976 176.600 -0.204 0.000 1.166 74 K CA -0.144 56.034 56.287 -0.182 0.000 1.030 74 K CB 0.768 33.175 32.500 -0.154 0.000 0.974 74 K HN 0.111 nan 8.250 nan 0.000 0.585 75 S N 3.418 118.883 115.700 -0.391 0.000 2.626 75 S HA -0.010 4.460 4.470 -0.000 0.000 0.303 75 S C -1.863 172.707 174.600 -0.049 0.000 1.256 75 S CA -0.638 57.368 58.200 -0.324 0.000 1.069 75 S CB 0.514 63.300 63.200 -0.692 0.000 0.807 75 S HN 0.049 nan 8.310 nan 0.000 0.500 76 P HA -0.159 nan 4.420 nan 0.000 0.218 76 P C 0.929 178.276 177.300 0.078 0.000 1.146 76 P CA 1.128 64.221 63.100 -0.011 0.000 0.820 76 P CB 0.006 31.660 31.700 -0.076 0.000 0.778 77 I N -3.456 117.216 120.570 0.171 0.000 2.233 77 I HA -0.131 4.039 4.170 -0.000 0.000 0.243 77 I C 1.841 178.141 176.117 0.304 0.000 1.093 77 I CA 0.558 62.006 61.300 0.247 0.000 1.380 77 I CB -0.675 37.544 38.000 0.366 0.000 1.067 77 I HN -0.007 nan 8.210 nan 0.000 0.413 78 W N 1.957 123.225 121.300 -0.054 0.000 2.131 78 W HA -0.069 4.591 4.660 -0.000 0.000 0.357 78 W C 1.852 178.346 176.519 -0.041 0.000 1.312 78 W CA -0.342 56.972 57.345 -0.051 0.000 1.334 78 W CB 0.276 29.698 29.460 -0.063 0.000 1.238 78 W HN 0.144 nan 8.180 nan 0.000 0.626 79 R N 0.769 121.337 120.500 0.114 0.000 0.587 79 R HA -0.079 4.261 4.340 -0.000 0.000 0.048 79 R C 0.773 177.117 176.300 0.074 0.000 0.448 79 R CA 0.961 57.090 56.100 0.048 0.000 2.164 79 R CB -0.878 29.421 30.300 -0.002 0.000 0.482 79 R HN 0.500 nan 8.270 nan 0.000 0.806 80 S N -0.285 115.447 115.700 0.054 0.000 2.642 80 S HA 0.250 4.720 4.470 -0.000 0.000 0.308 80 S C 0.252 174.881 174.600 0.049 0.000 1.255 80 S CA -0.026 58.199 58.200 0.042 0.000 1.057 80 S CB 0.094 63.313 63.200 0.032 0.000 0.785 80 S HN 0.981 nan 8.310 nan 0.000 0.500 81 G N 1.876 110.693 108.800 0.028 0.000 3.153 81 G HA2 0.453 4.413 3.960 -0.000 0.000 0.686 81 G HA3 0.453 4.413 3.960 -0.000 0.000 0.686 81 G C 0.179 175.087 174.900 0.012 0.000 0.995 81 G CA -0.285 44.823 45.100 0.013 0.000 0.783 81 G HN 2.071 nan 8.290 nan 0.000 0.551 82 G N -0.548 108.247 108.800 -0.008 0.000 2.401 82 G HA2 0.610 4.570 3.960 -0.000 0.000 0.068 82 G HA3 0.610 4.570 3.960 -0.000 0.000 0.068 82 G C 0.303 175.179 174.900 -0.039 0.000 0.911 82 G CA 1.150 46.237 45.100 -0.022 0.000 1.242 82 G HN 2.384 nan 8.290 nan 0.000 0.504 83 V N 1.488 121.383 119.914 -0.031 0.000 4.660 83 V HA -0.237 3.883 4.120 -0.000 0.000 0.398 83 V C 1.754 177.786 176.094 -0.103 0.000 0.675 83 V CA 1.486 63.766 62.300 -0.032 0.000 1.614 83 V CB -2.231 29.588 31.823 -0.006 0.000 1.958 83 V HN 1.209 nan 8.190 nan 0.000 0.477 84 T N 2.800 117.245 114.554 -0.181 0.000 2.624 84 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 84 T C 0.449 174.750 174.700 -0.665 0.000 1.041 84 T CA 2.572 64.382 62.100 -0.483 0.000 1.159 84 T CB -0.175 68.303 68.868 -0.650 0.000 0.863 84 T HN 0.552 nan 8.240 nan 0.000 0.434 85 F N 1.098 121.049 119.950 0.002 0.000 2.366 85 F HA 0.615 5.142 4.527 -0.000 0.000 0.357 85 F C 0.322 176.122 175.800 0.000 0.000 1.107 85 F CA -1.600 56.400 58.000 -0.001 0.000 1.208 85 F CB 0.170 39.169 39.000 -0.001 0.000 1.464 85 F HN 0.024 nan 8.300 nan 0.000 0.501 86 A N 2.301 125.178 122.820 0.095 0.000 2.618 86 A HA 0.489 4.809 4.320 -0.000 0.000 0.293 86 A C 0.984 178.614 177.584 0.076 0.000 1.413 86 A CA 0.054 52.130 52.037 0.065 0.000 1.074 86 A CB -0.930 18.086 19.000 0.026 0.000 1.087 86 A HN 0.782 nan 8.150 nan 0.000 0.553 87 A N 3.964 126.832 122.820 0.080 0.000 2.577 87 A HA 0.428 4.748 4.320 -0.000 0.000 0.233 87 A C 0.810 178.420 177.584 0.043 0.000 1.076 87 A CA 0.430 52.503 52.037 0.060 0.000 0.767 87 A CB 0.178 19.212 19.000 0.055 0.000 1.017 87 A HN 0.829 nan 8.150 nan 0.000 0.511 88 R N 0.364 120.884 120.500 0.033 0.000 2.808 88 R HA 0.413 4.753 4.340 -0.000 0.000 0.272 88 R C -3.067 173.249 176.300 0.027 0.000 0.995 88 R CA -2.156 53.960 56.100 0.027 0.000 0.917 88 R CB 0.893 31.205 30.300 0.020 0.000 1.217 88 R HN 0.402 nan 8.270 nan 0.000 0.471 89 P HA -0.072 nan 4.420 nan 0.000 0.257 89 P C -0.728 176.592 177.300 0.032 0.000 1.162 89 P CA 0.800 63.923 63.100 0.038 0.000 0.762 89 P CB 0.404 32.120 31.700 0.027 0.000 0.753 90 Q N 1.806 121.642 119.800 0.060 0.000 2.486 90 Q HA 0.568 4.908 4.340 -0.000 0.000 0.274 90 Q C -0.685 175.359 176.000 0.074 0.000 1.076 90 Q CA -0.701 55.106 55.803 0.007 0.000 0.872 90 Q CB 1.223 29.879 28.738 -0.138 0.000 1.383 90 Q HN 0.244 nan 8.270 nan 0.000 0.478 91 D N -0.866 119.537 120.400 0.005 0.000 2.378 91 D HA 0.249 4.889 4.640 -0.000 0.000 0.265 91 D C -0.594 175.731 176.300 0.042 0.000 1.229 91 D CA -0.260 53.784 54.000 0.073 0.000 0.914 91 D CB 0.316 41.126 40.800 0.016 0.000 1.140 91 D HN 0.494 nan 8.370 nan 0.000 0.516 92 H N 0.522 119.574 119.070 -0.030 0.000 2.567 92 H HA 0.149 4.705 4.556 -0.000 0.000 0.276 92 H C 0.482 175.785 175.328 -0.041 0.000 1.016 92 H CA 0.215 56.245 56.048 -0.031 0.000 1.186 92 H CB -0.124 29.621 29.762 -0.029 0.000 1.351 92 H HN 0.152 nan 8.280 nan 0.000 0.605 93 S N 1.974 117.715 115.700 0.067 0.000 2.811 93 S HA -0.061 4.409 4.470 -0.000 0.000 0.325 93 S C 0.663 175.257 174.600 -0.010 0.000 1.224 93 S CA 0.174 58.375 58.200 0.002 0.000 1.125 93 S CB 0.069 63.257 63.200 -0.020 0.000 0.867 93 S HN 0.469 nan 8.310 nan 0.000 0.512 94 Q N 2.004 121.794 119.800 -0.016 0.000 2.222 94 Q HA 0.293 4.633 4.340 -0.000 0.000 0.211 94 Q C 1.269 177.251 176.000 -0.030 0.000 1.013 94 Q CA -0.801 54.993 55.803 -0.016 0.000 0.993 94 Q CB 0.544 29.278 28.738 -0.006 0.000 1.151 94 Q HN 0.382 nan 8.270 nan 0.000 0.544 95 K N -0.141 120.245 120.400 -0.022 0.000 2.079 95 K HA 0.088 4.408 4.320 -0.000 0.000 0.214 95 K C -0.385 176.198 176.600 -0.029 0.000 1.024 95 K CA 0.639 56.910 56.287 -0.027 0.000 0.948 95 K CB -0.102 32.388 32.500 -0.017 0.000 0.830 95 K HN 0.475 nan 8.250 nan 0.000 0.452 96 V N 3.147 123.057 119.914 -0.008 0.000 3.699 96 V HA -0.198 3.922 4.120 -0.000 0.000 0.464 96 V C -0.560 175.540 176.094 0.009 0.000 0.681 96 V CA -0.072 62.235 62.300 0.011 0.000 1.940 96 V CB -1.296 30.537 31.823 0.015 0.000 2.368 96 V HN 0.521 nan 8.190 nan 0.000 0.496 97 N N 5.379 124.093 118.700 0.024 0.000 2.374 97 N HA 0.063 4.803 4.740 -0.000 0.000 0.241 97 N C 1.201 176.747 175.510 0.061 0.000 1.262 97 N CA 0.385 53.452 53.050 0.027 0.000 0.880 97 N CB 0.709 39.211 38.487 0.026 0.000 1.105 97 N HN 0.687 nan 8.380 nan 0.000 0.438 98 K N 1.353 121.785 120.400 0.053 0.000 2.211 98 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 98 K C 1.440 178.114 176.600 0.124 0.000 1.047 98 K CA 1.234 57.579 56.287 0.097 0.000 0.935 98 K CB 0.102 32.639 32.500 0.061 0.000 0.728 98 K HN 0.450 nan 8.250 nan 0.000 0.452 99 K N 0.241 120.686 120.400 0.074 0.000 2.137 99 K HA 0.085 4.405 4.320 -0.000 0.000 0.202 99 K C 1.981 178.611 176.600 0.049 0.000 1.052 99 K CA 0.836 57.153 56.287 0.050 0.000 0.961 99 K CB 0.083 32.599 32.500 0.027 0.000 0.741 99 K HN 0.101 nan 8.250 nan 0.000 0.452 100 M N -0.225 119.414 119.600 0.065 0.000 2.476 100 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 100 M C 1.811 178.172 176.300 0.101 0.000 1.079 100 M CA 1.127 56.462 55.300 0.058 0.000 1.104 100 M CB -0.106 32.526 32.600 0.053 0.000 1.409 100 M HN 0.146 nan 8.290 nan 0.000 0.467 101 Y N 1.324 121.619 120.300 -0.008 0.000 2.153 101 Y HA -0.050 4.500 4.550 -0.000 0.000 0.289 101 Y C 2.293 178.184 175.900 -0.015 0.000 1.119 101 Y CA 1.525 59.623 58.100 -0.003 0.000 1.116 101 Y CB -0.238 38.227 38.460 0.008 0.000 1.004 101 Y HN 0.014 nan 8.280 nan 0.000 0.501 102 R N -0.286 120.144 120.500 -0.116 0.000 2.120 102 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 102 R C 2.490 178.687 176.300 -0.172 0.000 1.123 102 R CA 1.079 57.048 56.100 -0.218 0.000 0.975 102 R CB -0.948 29.300 30.300 -0.086 0.000 0.866 102 R HN 0.513 nan 8.270 nan 0.000 0.446 103 G N 1.060 109.804 108.800 -0.093 0.000 2.418 103 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 103 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 103 G C 1.564 176.402 174.900 -0.104 0.000 1.158 103 G CA 0.847 45.899 45.100 -0.080 0.000 0.771 103 G HN 0.408 nan 8.290 nan 0.000 0.545 104 A N 0.432 123.188 122.820 -0.108 0.000 1.873 104 A HA 0.235 4.555 4.320 -0.000 0.000 0.215 104 A C 1.849 179.342 177.584 -0.153 0.000 1.186 104 A CA 0.465 52.438 52.037 -0.108 0.000 0.616 104 A CB -0.406 18.561 19.000 -0.054 0.000 0.823 104 A HN 0.290 nan 8.150 nan 0.000 0.442 105 L N -0.483 120.579 121.223 -0.269 0.000 2.858 105 L HA 0.030 4.370 4.340 -0.000 0.000 0.243 105 L C 0.986 177.702 176.870 -0.256 0.000 1.416 105 L CA 0.538 55.197 54.840 -0.301 0.000 1.182 105 L CB -0.443 41.320 42.059 -0.493 0.000 1.564 105 L HN 0.495 nan 8.230 nan 0.000 0.436 106 K N -1.892 118.395 120.400 -0.190 0.000 3.179 106 K HA -0.040 4.280 4.320 -0.000 0.000 0.217 106 K C 1.659 178.202 176.600 -0.095 0.000 2.086 106 K CA 0.380 56.550 56.287 -0.195 0.000 1.488 106 K CB -0.076 32.320 32.500 -0.173 0.000 2.388 106 K HN 0.009 nan 8.250 nan 0.000 0.586 107 S N 1.319 116.994 115.700 -0.042 0.000 2.500 107 S HA -0.017 4.453 4.470 -0.000 0.000 0.239 107 S C 1.584 176.314 174.600 0.217 0.000 0.989 107 S CA 0.762 59.001 58.200 0.065 0.000 0.951 107 S CB 0.004 63.184 63.200 -0.033 0.000 0.759 107 S HN 0.296 nan 8.310 nan 0.000 0.523 108 I N 0.061 120.693 120.570 0.102 0.000 3.462 108 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 108 I C 1.529 177.671 176.117 0.042 0.000 1.236 108 I CA 0.453 61.842 61.300 0.148 0.000 1.418 108 I CB -0.173 37.865 38.000 0.064 0.000 1.102 108 I HN 0.332 nan 8.210 nan 0.000 0.441 109 L N 0.317 121.515 121.223 -0.042 0.000 2.130 109 L HA 0.048 4.388 4.340 -0.000 0.000 0.200 109 L C 2.521 179.375 176.870 -0.027 0.000 1.075 109 L CA 1.593 56.376 54.840 -0.094 0.000 0.768 109 L CB -0.545 41.338 42.059 -0.292 0.000 0.933 109 L HN -0.000 nan 8.230 nan 0.000 0.451 110 S N -0.321 115.357 115.700 -0.036 0.000 2.383 110 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 110 S C 1.846 176.480 174.600 0.056 0.000 1.030 110 S CA 1.269 59.501 58.200 0.052 0.000 1.002 110 S CB -0.367 62.859 63.200 0.044 0.000 0.829 110 S HN 0.416 nan 8.310 nan 0.000 0.467 111 E N 1.492 121.718 120.200 0.043 0.000 2.058 111 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 111 E C 2.006 178.580 176.600 -0.044 0.000 0.997 111 E CA 0.939 57.316 56.400 -0.038 0.000 0.801 111 E CB -0.459 29.165 29.700 -0.126 0.000 0.746 111 E HN 0.460 nan 8.360 nan 0.000 0.450 112 L N -0.041 121.179 121.223 -0.006 0.000 1.989 112 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 112 L C 2.604 179.489 176.870 0.024 0.000 1.071 112 L CA 1.296 56.139 54.840 0.004 0.000 0.749 112 L CB -0.589 41.484 42.059 0.023 0.000 0.890 112 L HN 0.052 nan 8.230 nan 0.000 0.431 113 V N -0.252 119.702 119.914 0.068 0.000 2.233 113 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 113 V C 2.553 178.668 176.094 0.034 0.000 1.050 113 V CA 1.946 64.291 62.300 0.076 0.000 1.010 113 V CB -0.817 31.095 31.823 0.147 0.000 0.637 113 V HN 0.441 nan 8.190 nan 0.000 0.444 114 R N -0.199 120.317 120.500 0.026 0.000 2.117 114 R HA -0.212 4.128 4.340 -0.000 0.000 0.243 114 R C 2.192 178.482 176.300 -0.017 0.000 1.143 114 R CA 1.614 57.715 56.100 0.003 0.000 0.968 114 R CB -0.344 29.952 30.300 -0.007 0.000 0.863 114 R HN 0.557 nan 8.270 nan 0.000 0.444 115 Q N 1.188 120.969 119.800 -0.031 0.000 2.373 115 Q HA -0.029 4.310 4.340 -0.000 0.000 0.206 115 Q C -1.075 174.914 176.000 -0.019 0.000 0.942 115 Q CA -0.039 55.741 55.803 -0.039 0.000 0.953 115 Q CB 0.038 28.737 28.738 -0.065 0.000 1.022 115 Q HN 0.297 nan 8.270 nan 0.000 0.502 116 D N 0.200 120.596 120.400 -0.006 0.000 3.205 116 D HA -0.220 4.420 4.640 -0.000 0.000 0.227 116 D C -0.097 176.204 176.300 0.002 0.000 1.171 116 D CA 0.581 54.581 54.000 -0.000 0.000 0.929 116 D CB -0.488 40.310 40.800 -0.003 0.000 0.900 116 D HN 0.313 nan 8.370 nan 0.000 0.404 117 R N 0.234 120.739 120.500 0.008 0.000 2.496 117 R HA 0.216 4.556 4.340 -0.000 0.000 0.369 117 R C -0.031 176.277 176.300 0.013 0.000 0.896 117 R CA -0.494 55.612 56.100 0.010 0.000 1.147 117 R CB 0.838 31.142 30.300 0.007 0.000 1.697 117 R HN 0.323 nan 8.270 nan 0.000 0.518 118 L N 3.043 124.279 121.223 0.021 0.000 2.494 118 L HA 0.385 4.725 4.340 -0.000 0.000 0.251 118 L C -0.534 176.344 176.870 0.014 0.000 1.119 118 L CA -0.541 54.316 54.840 0.028 0.000 1.026 118 L CB 0.522 42.622 42.059 0.068 0.000 1.370 118 L HN 0.073 nan 8.230 nan 0.000 0.426 119 I N 3.383 123.961 120.570 0.013 0.000 2.472 119 I HA 0.013 4.183 4.170 -0.000 0.000 0.305 119 I C 0.538 176.671 176.117 0.026 0.000 1.196 119 I CA 0.347 61.659 61.300 0.019 0.000 1.613 119 I CB 0.151 38.171 38.000 0.032 0.000 1.501 119 I HN 0.107 nan 8.210 nan 0.000 0.754 120 V N 8.284 128.203 119.914 0.008 0.000 2.530 120 V HA 0.523 4.643 4.120 -0.000 0.000 0.282 120 V C 0.063 176.168 176.094 0.019 0.000 1.048 120 V CA -0.182 62.123 62.300 0.008 0.000 0.997 120 V CB 1.674 33.477 31.823 -0.033 0.000 0.987 120 V HN 0.476 nan 8.190 nan 0.000 0.477 121 V N 3.584 123.526 119.914 0.047 0.000 3.007 121 V HA 0.752 4.872 4.120 -0.000 0.000 0.311 121 V C -0.834 175.284 176.094 0.040 0.000 1.120 121 V CA -1.037 61.288 62.300 0.042 0.000 0.980 121 V CB 2.128 33.989 31.823 0.063 0.000 1.033 121 V HN 0.868 nan 8.190 nan 0.000 0.429 122 E N 3.268 123.477 120.200 0.014 0.000 1.944 122 E HA 0.460 4.810 4.350 -0.000 0.000 0.272 122 E C -0.549 176.064 176.600 0.021 0.000 1.195 122 E CA -0.083 56.324 56.400 0.012 0.000 0.926 122 E CB -0.428 29.270 29.700 -0.004 0.000 1.051 122 E HN 0.709 nan 8.360 nan 0.000 0.404 123 K N 1.314 121.745 120.400 0.052 0.000 7.329 123 K HA -0.185 4.135 4.320 -0.000 0.000 0.591 123 K C -0.925 175.747 176.600 0.121 0.000 2.583 123 K CA 0.236 56.567 56.287 0.075 0.000 2.016 123 K CB -0.469 32.051 32.500 0.034 0.000 2.225 123 K HN 0.469 nan 8.250 nan 0.000 0.215 124 F N 1.586 121.536 119.950 0.000 0.000 2.588 124 F HA 0.573 5.100 4.527 -0.000 0.000 0.318 124 F C -0.756 175.049 175.800 0.008 0.000 1.155 124 F CA -0.142 57.859 58.000 0.002 0.000 0.967 124 F CB 2.205 41.205 39.000 -0.001 0.000 1.236 124 F HN 0.545 nan 8.300 nan 0.000 0.455 125 S N 3.850 119.751 115.700 0.334 0.000 2.587 125 S HA 0.747 5.217 4.470 -0.000 0.000 0.269 125 S C -2.357 172.341 174.600 0.164 0.000 1.154 125 S CA -0.550 57.802 58.200 0.254 0.000 0.824 125 S CB 1.404 64.680 63.200 0.126 0.000 1.118 125 S HN 0.792 nan 8.310 nan 0.000 0.462 126 V N 2.793 122.794 119.914 0.145 0.000 2.769 126 V HA 0.564 4.684 4.120 -0.000 0.000 0.312 126 V C 0.634 176.764 176.094 0.060 0.000 1.058 126 V CA -0.364 61.994 62.300 0.097 0.000 0.952 126 V CB 1.767 33.655 31.823 0.109 0.000 1.019 126 V HN 1.044 nan 8.190 nan 0.000 0.445 127 E N 3.599 123.822 120.200 0.039 0.000 2.001 127 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 127 E C 0.603 177.223 176.600 0.032 0.000 0.994 127 E CA 1.508 57.925 56.400 0.028 0.000 0.815 127 E CB -0.336 29.374 29.700 0.017 0.000 0.770 127 E HN 0.775 nan 8.360 nan 0.000 0.453 128 A N 1.232 124.071 122.820 0.032 0.000 2.356 128 A HA 0.516 4.836 4.320 -0.000 0.000 0.323 128 A C -2.499 175.106 177.584 0.036 0.000 1.119 128 A CA -1.790 50.265 52.037 0.031 0.000 0.790 128 A CB 1.086 20.100 19.000 0.024 0.000 1.273 128 A HN -0.131 nan 8.150 nan 0.000 0.452 129 P HA 0.089 nan 4.420 nan 0.000 0.248 129 P C -0.897 176.419 177.300 0.026 0.000 1.550 129 P CA 0.787 63.909 63.100 0.037 0.000 1.252 129 P CB -0.175 31.550 31.700 0.041 0.000 1.869 130 K N 1.075 121.490 120.400 0.025 0.000 2.541 130 K HA 0.212 4.532 4.320 -0.000 0.000 0.250 130 K C 0.495 177.105 176.600 0.018 0.000 0.950 130 K CA -0.311 55.987 56.287 0.018 0.000 0.805 130 K CB 1.748 34.260 32.500 0.019 0.000 1.166 130 K HN 0.080 nan 8.250 nan 0.000 0.430 131 T N -0.541 114.018 114.554 0.008 0.000 3.609 131 T HA 0.085 4.435 4.350 -0.000 0.000 0.245 131 T C 0.881 175.590 174.700 0.016 0.000 0.980 131 T CA 0.462 62.567 62.100 0.007 0.000 0.940 131 T CB -0.042 68.823 68.868 -0.005 0.000 1.105 131 T HN 0.569 nan 8.240 nan 0.000 0.627 132 K N 0.124 120.537 120.400 0.021 0.000 2.485 132 K HA 0.278 4.598 4.320 -0.000 0.000 0.200 132 K C 1.835 178.451 176.600 0.027 0.000 1.344 132 K CA -0.082 56.218 56.287 0.021 0.000 0.948 132 K CB 0.044 32.554 32.500 0.016 0.000 1.454 132 K HN 0.341 nan 8.250 nan 0.000 0.502 133 L N 1.786 123.026 121.223 0.029 0.000 2.012 133 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 133 L C 2.554 179.453 176.870 0.048 0.000 1.073 133 L CA 0.933 55.792 54.840 0.032 0.000 0.748 133 L CB -0.792 41.287 42.059 0.032 0.000 0.891 133 L HN 0.225 nan 8.230 nan 0.000 0.431 134 L N 0.849 122.112 121.223 0.066 0.000 2.083 134 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 134 L C 2.629 179.551 176.870 0.087 0.000 1.083 134 L CA 1.872 56.775 54.840 0.105 0.000 0.752 134 L CB -0.836 41.285 42.059 0.104 0.000 0.899 134 L HN 0.148 nan 8.230 nan 0.000 0.433 135 A N -0.909 121.945 122.820 0.057 0.000 1.972 135 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 135 A C 2.245 179.856 177.584 0.044 0.000 1.169 135 A CA 1.760 53.825 52.037 0.047 0.000 0.635 135 A CB -0.560 18.460 19.000 0.033 0.000 0.810 135 A HN 0.621 nan 8.150 nan 0.000 0.446 136 Q N 0.019 119.843 119.800 0.039 0.000 2.089 136 Q HA -0.074 4.266 4.340 -0.000 0.000 0.195 136 Q C 1.952 177.970 176.000 0.030 0.000 0.963 136 Q CA 1.995 57.815 55.803 0.028 0.000 0.834 136 Q CB -0.295 28.454 28.738 0.018 0.000 0.906 136 Q HN 0.389 nan 8.270 nan 0.000 0.452 137 K N 0.287 120.711 120.400 0.039 0.000 2.144 137 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 137 K C 1.778 178.413 176.600 0.059 0.000 1.047 137 K CA 1.757 58.062 56.287 0.030 0.000 0.927 137 K CB -0.618 31.920 32.500 0.064 0.000 0.716 137 K HN 0.385 nan 8.250 nan 0.000 0.454 138 L N 0.403 121.680 121.223 0.091 0.000 1.976 138 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 138 L C 2.644 179.547 176.870 0.054 0.000 1.071 138 L CA 2.059 56.953 54.840 0.091 0.000 0.746 138 L CB -0.786 41.321 42.059 0.080 0.000 0.890 138 L HN 0.301 nan 8.230 nan 0.000 0.432 139 K N 0.266 120.689 120.400 0.039 0.000 2.113 139 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 139 K C 1.538 178.148 176.600 0.016 0.000 1.047 139 K CA 2.136 58.438 56.287 0.025 0.000 0.928 139 K CB -0.101 32.411 32.500 0.020 0.000 0.716 139 K HN 0.268 nan 8.250 nan 0.000 0.446 140 D N 0.077 120.483 120.400 0.010 0.000 2.269 140 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 140 D C 1.284 177.580 176.300 -0.006 0.000 0.963 140 D CA 1.150 55.147 54.000 -0.005 0.000 0.864 140 D CB 0.136 40.923 40.800 -0.022 0.000 0.936 140 D HN 0.399 nan 8.370 nan 0.000 0.505 141 M N -0.893 118.713 119.600 0.011 0.000 2.412 141 M HA 0.380 4.860 4.480 -0.000 0.000 0.315 141 M C 0.635 176.955 176.300 0.034 0.000 1.092 141 M CA -0.197 55.115 55.300 0.020 0.000 0.974 141 M CB 1.075 33.699 32.600 0.040 0.000 1.437 141 M HN -0.105 nan 8.290 nan 0.000 0.524 142 A N 1.604 124.442 122.820 0.030 0.000 2.771 142 A HA -0.180 4.140 4.320 -0.000 0.000 0.294 142 A C -0.098 177.509 177.584 0.039 0.000 1.500 142 A CA 0.809 52.863 52.037 0.029 0.000 0.829 142 A CB -2.171 16.841 19.000 0.021 0.000 0.998 142 A HN 0.581 nan 8.150 nan 0.000 0.526 143 L N 0.029 121.285 121.223 0.055 0.000 2.294 143 L HA 0.523 4.863 4.340 -0.000 0.000 0.283 143 L C 0.305 177.213 176.870 0.063 0.000 1.015 143 L CA -0.354 54.523 54.840 0.063 0.000 0.831 143 L CB 1.453 43.563 42.059 0.086 0.000 1.217 143 L HN 0.659 nan 8.230 nan 0.000 0.420 144 E N 1.616 121.849 120.200 0.054 0.000 2.256 144 E HA 0.376 4.726 4.350 -0.000 0.000 0.267 144 E C -0.826 175.811 176.600 0.062 0.000 0.892 144 E CA -0.898 55.533 56.400 0.053 0.000 0.775 144 E CB 2.054 31.779 29.700 0.042 0.000 1.207 144 E HN 0.471 nan 8.360 nan 0.000 0.420 145 D N 0.713 121.156 120.400 0.072 0.000 3.133 145 D HA -0.150 4.490 4.640 -0.000 0.000 0.239 145 D C -1.539 174.882 176.300 0.201 0.000 1.136 145 D CA 0.634 54.707 54.000 0.121 0.000 0.898 145 D CB -0.849 39.987 40.800 0.061 0.000 0.959 145 D HN 0.369 nan 8.370 nan 0.000 0.415 146 V N 2.585 122.594 119.914 0.159 0.000 3.046 146 V HA 0.394 4.514 4.120 -0.000 0.000 0.316 146 V C 1.148 177.119 176.094 -0.205 0.000 1.104 146 V CA -1.180 61.126 62.300 0.011 0.000 1.006 146 V CB 1.676 33.481 31.823 -0.029 0.000 1.058 146 V HN 0.295 nan 8.190 nan 0.000 0.440 147 L N 2.088 123.060 121.223 -0.417 0.000 2.102 147 L HA 0.230 4.570 4.340 -0.000 0.000 0.202 147 L C 1.306 177.951 176.870 -0.376 0.000 1.076 147 L CA 1.456 55.916 54.840 -0.635 0.000 0.761 147 L CB -0.293 41.423 42.059 -0.573 0.000 0.921 147 L HN 0.771 nan 8.230 nan 0.000 0.444 148 I N 0.357 120.739 120.570 -0.313 0.000 6.100 148 I HA -0.265 3.905 4.170 -0.000 0.000 0.126 148 I C 0.646 176.602 176.117 -0.269 0.000 1.820 148 I CA 0.414 61.492 61.300 -0.369 0.000 2.045 148 I CB -2.537 35.182 38.000 -0.468 0.000 3.435 148 I HN 0.287 nan 8.210 nan 0.000 0.171 149 I N 1.683 122.136 120.570 -0.196 0.000 2.705 149 I HA 0.014 4.184 4.170 -0.000 0.000 0.291 149 I C 1.335 177.401 176.117 -0.085 0.000 1.146 149 I CA 0.667 61.893 61.300 -0.124 0.000 1.383 149 I CB 0.639 38.581 38.000 -0.097 0.000 1.454 149 I HN 0.421 nan 8.210 nan 0.000 0.581 150 T N 4.272 118.782 114.554 -0.073 0.000 3.141 150 T HA 0.251 4.601 4.350 -0.000 0.000 0.391 150 T C 1.086 175.782 174.700 -0.005 0.000 1.170 150 T CA 0.534 62.616 62.100 -0.031 0.000 1.054 150 T CB 0.758 69.619 68.868 -0.012 0.000 1.487 150 T HN 0.794 nan 8.240 nan 0.000 0.530 151 G N -0.942 107.864 108.800 0.011 0.000 2.881 151 G HA2 0.166 4.126 3.960 -0.000 0.000 0.198 151 G HA3 0.166 4.126 3.960 -0.000 0.000 0.198 151 G C 1.033 175.938 174.900 0.008 0.000 1.081 151 G CA 0.418 45.526 45.100 0.013 0.000 0.787 151 G HN 0.592 nan 8.290 nan 0.000 0.622 152 E N -0.766 119.439 120.200 0.009 0.000 2.676 152 E HA 0.361 4.711 4.350 -0.000 0.000 0.225 152 E C 0.211 176.808 176.600 -0.007 0.000 0.944 152 E CA -0.834 55.567 56.400 0.001 0.000 1.156 152 E CB 0.154 29.857 29.700 0.004 0.000 1.117 152 E HN 0.198 nan 8.360 nan 0.000 0.523 153 L N 1.547 122.770 121.223 0.000 0.000 0.587 153 L HA -0.153 4.187 4.340 -0.000 0.000 0.356 153 L C -1.900 174.975 176.870 0.008 0.000 0.984 153 L CA 1.502 56.342 54.840 -0.001 0.000 1.223 153 L CB 0.234 42.266 42.059 -0.045 0.000 0.012 153 L HN 0.417 nan 8.230 nan 0.000 0.092 154 D N 2.034 122.453 120.400 0.033 0.000 2.301 154 D HA 0.144 4.784 4.640 -0.000 0.000 0.203 154 D C 0.141 176.506 176.300 0.108 0.000 1.300 154 D CA -0.260 53.769 54.000 0.047 0.000 0.899 154 D CB 0.717 41.551 40.800 0.056 0.000 1.597 154 D HN 0.650 nan 8.370 nan 0.000 0.538 155 E N 1.563 121.821 120.200 0.097 0.000 2.339 155 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 155 E C 1.317 178.032 176.600 0.192 0.000 1.015 155 E CA 0.966 57.500 56.400 0.222 0.000 0.841 155 E CB -0.110 29.681 29.700 0.152 0.000 0.754 155 E HN 0.580 nan 8.360 nan 0.000 0.508 156 N N 0.599 119.371 118.700 0.120 0.000 2.272 156 N HA -0.163 4.577 4.740 -0.000 0.000 0.185 156 N C 1.558 177.127 175.510 0.098 0.000 1.014 156 N CA 0.798 53.903 53.050 0.092 0.000 0.870 156 N CB 0.037 38.566 38.487 0.071 0.000 0.975 156 N HN 0.191 nan 8.380 nan 0.000 0.433 157 L N -1.457 119.840 121.223 0.123 0.000 2.467 157 L HA 0.350 4.690 4.340 -0.000 0.000 0.213 157 L C 1.624 178.561 176.870 0.111 0.000 1.053 157 L CA 0.652 55.559 54.840 0.111 0.000 0.847 157 L CB -0.976 41.153 42.059 0.117 0.000 1.075 157 L HN 0.105 nan 8.230 nan 0.000 0.479 158 F N 0.030 119.987 119.950 0.012 0.000 2.202 158 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 158 F C 1.807 177.615 175.800 0.014 0.000 1.082 158 F CA 1.511 59.515 58.000 0.006 0.000 1.313 158 F CB -0.051 38.952 39.000 0.005 0.000 1.024 158 F HN 0.149 nan 8.300 nan 0.000 0.495 159 L N 0.404 121.649 121.223 0.037 0.000 2.131 159 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 159 L C 1.808 178.608 176.870 -0.116 0.000 1.092 159 L CA 1.277 56.086 54.840 -0.051 0.000 0.759 159 L CB -1.630 40.459 42.059 0.050 0.000 0.903 159 L HN 0.216 nan 8.230 nan 0.000 0.435 160 A N -2.277 120.503 122.820 -0.066 0.000 2.249 160 A HA 0.553 4.872 4.320 -0.000 0.000 0.281 160 A C 1.460 178.983 177.584 -0.102 0.000 1.127 160 A CA 0.242 52.248 52.037 -0.051 0.000 0.833 160 A CB 0.130 19.134 19.000 0.006 0.000 1.140 160 A HN 0.675 nan 8.150 nan 0.000 0.502 161 A N -1.431 121.352 122.820 -0.061 0.000 3.721 161 A HA -0.244 4.076 4.320 -0.000 0.000 0.270 161 A C 1.860 179.385 177.584 -0.098 0.000 1.036 161 A CA 2.045 54.043 52.037 -0.065 0.000 1.102 161 A CB -1.879 17.075 19.000 -0.077 0.000 1.100 161 A HN 0.834 nan 8.150 nan 0.000 0.887 162 R N -0.604 119.806 120.500 -0.151 0.000 2.104 162 R HA -0.091 4.249 4.340 -0.000 0.000 0.219 162 R C 1.927 178.190 176.300 -0.062 0.000 1.150 162 R CA 1.166 57.170 56.100 -0.160 0.000 0.900 162 R CB -0.617 29.561 30.300 -0.202 0.000 0.804 162 R HN 0.700 nan 8.270 nan 0.000 0.448 163 N N 1.201 119.874 118.700 -0.045 0.000 2.091 163 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 163 N C 0.364 175.885 175.510 0.017 0.000 1.021 163 N CA 0.836 53.879 53.050 -0.012 0.000 0.862 163 N CB -0.262 38.218 38.487 -0.012 0.000 1.018 163 N HN 0.125 nan 8.380 nan 0.000 0.429 164 L N 1.967 123.199 121.223 0.014 0.000 2.597 164 L HA -0.076 4.264 4.340 -0.000 0.000 0.271 164 L C 1.711 178.627 176.870 0.077 0.000 1.157 164 L CA -0.253 54.611 54.840 0.041 0.000 0.928 164 L CB 0.263 42.336 42.059 0.023 0.000 1.216 164 L HN 0.227 nan 8.230 nan 0.000 0.481 165 H N 4.819 123.882 119.070 -0.011 0.000 2.840 165 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 165 H C 0.640 175.967 175.328 -0.002 0.000 1.020 165 H CA 1.497 57.535 56.048 -0.017 0.000 1.081 165 H CB 0.316 30.061 29.762 -0.030 0.000 1.510 165 H HN 0.296 nan 8.280 nan 0.000 0.756 166 K N 1.094 121.320 120.400 -0.289 0.000 1.925 166 K HA 0.158 4.478 4.320 -0.000 0.000 0.216 166 K C -0.865 175.755 176.600 0.033 0.000 1.159 166 K CA 0.418 56.539 56.287 -0.278 0.000 1.219 166 K CB -1.288 31.110 32.500 -0.170 0.000 1.143 166 K HN 0.270 nan 8.250 nan 0.000 0.258 167 V N 1.274 121.267 119.914 0.132 0.000 2.825 167 V HA 0.117 4.237 4.120 -0.000 0.000 0.250 167 V C -2.351 173.794 176.094 0.086 0.000 1.755 167 V CA -0.927 61.458 62.300 0.140 0.000 0.875 167 V CB 1.986 33.830 31.823 0.036 0.000 1.280 167 V HN 0.566 nan 8.190 nan 0.000 0.477 168 D N 4.973 125.393 120.400 0.033 0.000 2.478 168 D HA 0.360 5.000 4.640 -0.000 0.000 0.240 168 D C -0.191 176.078 176.300 -0.052 0.000 1.364 168 D CA 0.121 54.127 54.000 0.010 0.000 0.987 168 D CB 2.034 42.893 40.800 0.099 0.000 1.328 168 D HN 1.147 nan 8.370 nan 0.000 0.584 169 V N 2.427 122.326 119.914 -0.025 0.000 2.382 169 V HA 0.420 4.540 4.120 -0.000 0.000 0.250 169 V C 0.661 176.786 176.094 0.051 0.000 1.069 169 V CA -0.370 61.915 62.300 -0.025 0.000 1.130 169 V CB -0.645 31.184 31.823 0.009 0.000 1.165 169 V HN 0.286 nan 8.190 nan 0.000 0.483 170 R N 2.955 123.444 120.500 -0.018 0.000 2.500 170 R HA 0.463 4.803 4.340 -0.000 0.000 0.275 170 R C 0.115 176.406 176.300 -0.015 0.000 1.051 170 R CA -0.363 55.738 56.100 0.001 0.000 1.088 170 R CB 1.011 31.293 30.300 -0.030 0.000 1.063 170 R HN 0.924 nan 8.270 nan 0.000 0.511 171 D N 0.701 121.096 120.400 -0.008 0.000 2.411 171 D HA 0.210 4.850 4.640 -0.000 0.000 0.251 171 D C 0.734 177.028 176.300 -0.009 0.000 1.201 171 D CA 0.317 54.309 54.000 -0.013 0.000 0.996 171 D CB 1.141 41.931 40.800 -0.018 0.000 1.101 171 D HN 0.454 nan 8.370 nan 0.000 0.504 172 A N 0.393 123.210 122.820 -0.004 0.000 1.883 172 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 172 A C 2.119 179.708 177.584 0.009 0.000 1.186 172 A CA 2.629 54.668 52.037 0.003 0.000 0.624 172 A CB -1.465 17.542 19.000 0.010 0.000 0.822 172 A HN 0.747 nan 8.150 nan 0.000 0.444 173 T N -3.066 111.496 114.554 0.013 0.000 2.985 173 T HA 0.111 4.461 4.350 -0.000 0.000 0.266 173 T C 1.639 176.361 174.700 0.036 0.000 1.076 173 T CA 1.304 63.420 62.100 0.027 0.000 1.135 173 T CB -0.583 68.299 68.868 0.023 0.000 0.890 173 T HN 0.437 nan 8.240 nan 0.000 0.480 174 G N 1.024 109.838 108.800 0.022 0.000 2.990 174 G HA2 0.207 4.167 3.960 -0.000 0.000 0.206 174 G HA3 0.207 4.167 3.960 -0.000 0.000 0.206 174 G C 0.469 175.388 174.900 0.032 0.000 1.169 174 G CA -0.462 44.656 45.100 0.030 0.000 0.819 174 G HN 0.676 nan 8.290 nan 0.000 0.517 175 I N 0.008 120.593 120.570 0.026 0.000 3.045 175 I HA 0.090 4.260 4.170 -0.000 0.000 0.288 175 I C -0.519 175.616 176.117 0.029 0.000 1.238 175 I CA 0.305 61.607 61.300 0.005 0.000 1.396 175 I CB 0.834 38.830 38.000 -0.007 0.000 1.355 175 I HN -0.008 nan 8.210 nan 0.000 0.601 176 D N 6.490 126.874 120.400 -0.026 0.000 2.990 176 D HA 0.306 4.946 4.640 -0.000 0.000 0.227 176 D C -2.406 173.801 176.300 -0.155 0.000 1.249 176 D CA -1.582 52.371 54.000 -0.079 0.000 0.891 176 D CB 2.464 43.200 40.800 -0.107 0.000 1.647 176 D HN 0.096 nan 8.370 nan 0.000 0.530 177 P HA -0.128 nan 4.420 nan 0.000 0.211 177 P C 1.583 178.771 177.300 -0.186 0.000 1.179 177 P CA 0.573 63.578 63.100 -0.158 0.000 0.910 177 P CB 0.327 31.987 31.700 -0.067 0.000 0.785 178 V N -0.592 119.120 119.914 -0.337 0.000 2.688 178 V HA -0.226 3.894 4.120 -0.000 0.000 0.256 178 V C 2.090 178.130 176.094 -0.090 0.000 1.084 178 V CA 2.310 64.488 62.300 -0.203 0.000 1.103 178 V CB -1.112 30.562 31.823 -0.248 0.000 0.688 178 V HN 0.095 nan 8.190 nan 0.000 0.480 179 S N -0.483 115.154 115.700 -0.105 0.000 2.371 179 S HA 0.051 4.521 4.470 -0.000 0.000 0.221 179 S C 1.725 176.348 174.600 0.039 0.000 1.036 179 S CA 1.216 59.444 58.200 0.046 0.000 0.965 179 S CB -0.171 63.031 63.200 0.003 0.000 0.845 179 S HN 0.557 nan 8.310 nan 0.000 0.475 180 L N 1.198 122.395 121.223 -0.044 0.000 2.013 180 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 180 L C 2.330 179.207 176.870 0.012 0.000 1.073 180 L CA 1.398 56.211 54.840 -0.045 0.000 0.753 180 L CB -0.478 41.546 42.059 -0.059 0.000 0.890 180 L HN 0.339 nan 8.230 nan 0.000 0.432 181 I N -0.532 120.054 120.570 0.027 0.000 2.676 181 I HA -0.052 4.118 4.170 -0.000 0.000 0.259 181 I C 1.681 177.847 176.117 0.081 0.000 1.194 181 I CA 0.118 61.449 61.300 0.051 0.000 1.473 181 I CB 0.056 38.090 38.000 0.058 0.000 1.096 181 I HN 0.166 nan 8.210 nan 0.000 0.443 182 A N 0.179 123.078 122.820 0.132 0.000 2.262 182 A HA 0.393 4.713 4.320 -0.000 0.000 0.273 182 A C 0.394 178.190 177.584 0.353 0.000 1.202 182 A CA -0.156 51.997 52.037 0.193 0.000 0.811 182 A CB -0.136 19.007 19.000 0.238 0.000 1.159 182 A HN 0.423 nan 8.150 nan 0.000 0.505 183 F N -2.076 117.847 119.950 -0.045 0.000 2.182 183 F HA -0.277 4.250 4.527 -0.000 0.000 0.318 183 F C 1.157 176.936 175.800 -0.035 0.000 0.142 183 F CA 1.932 59.902 58.000 -0.050 0.000 0.912 183 F CB -0.847 38.118 39.000 -0.057 0.000 4.133 183 F HN 0.622 nan 8.300 nan 0.000 0.138 184 D N -1.396 119.139 120.400 0.225 0.000 2.107 184 D HA 0.147 4.787 4.640 -0.000 0.000 0.458 184 D C -0.498 175.845 176.300 0.072 0.000 0.958 184 D CA 0.204 54.264 54.000 0.101 0.000 0.966 184 D CB 0.615 41.454 40.800 0.065 0.000 1.526 184 D HN 0.184 nan 8.370 nan 0.000 0.505 185 K N 0.798 121.244 120.400 0.076 0.000 2.501 185 K HA 0.565 4.885 4.320 -0.000 0.000 0.252 185 K C -1.631 174.947 176.600 -0.037 0.000 0.934 185 K CA -0.678 55.623 56.287 0.023 0.000 0.797 185 K CB 3.331 35.850 32.500 0.031 0.000 1.270 185 K HN -0.160 nan 8.250 nan 0.000 0.431 186 V N 5.024 124.907 119.914 -0.051 0.000 2.588 186 V HA 0.428 4.548 4.120 -0.000 0.000 0.304 186 V C 0.044 176.104 176.094 -0.058 0.000 1.042 186 V CA -0.473 61.765 62.300 -0.103 0.000 0.877 186 V CB 1.781 33.542 31.823 -0.103 0.000 0.996 186 V HN 0.610 nan 8.190 nan 0.000 0.425 187 V N 5.922 125.786 119.914 -0.083 0.000 2.325 187 V HA 0.241 4.361 4.120 -0.000 0.000 0.229 187 V C 1.070 177.158 176.094 -0.011 0.000 1.062 187 V CA 1.195 63.477 62.300 -0.029 0.000 1.039 187 V CB -0.451 31.332 31.823 -0.068 0.000 0.667 187 V HN 1.139 nan 8.190 nan 0.000 0.474 188 M N 0.955 120.535 119.600 -0.034 0.000 4.047 188 M HA -0.146 4.334 4.480 -0.000 0.000 0.157 188 M C -0.007 176.307 176.300 0.025 0.000 1.532 188 M CA 0.573 55.870 55.300 -0.005 0.000 1.097 188 M CB -0.590 32.019 32.600 0.015 0.000 1.346 188 M HN 0.731 nan 8.290 nan 0.000 0.190 189 T N 2.709 117.283 114.554 0.033 0.000 2.874 189 T HA 0.761 5.111 4.350 -0.000 0.000 0.281 189 T C 1.212 175.924 174.700 0.021 0.000 0.994 189 T CA -0.325 61.802 62.100 0.045 0.000 1.015 189 T CB 1.606 70.511 68.868 0.061 0.000 1.028 189 T HN 1.221 nan 8.240 nan 0.000 0.523 190 A N 0.241 123.068 122.820 0.012 0.000 2.234 190 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 190 A C 1.757 179.343 177.584 0.003 0.000 1.167 190 A CA 1.684 53.717 52.037 -0.006 0.000 0.698 190 A CB -1.129 17.864 19.000 -0.010 0.000 0.779 190 A HN 0.988 nan 8.150 nan 0.000 0.475 191 D N -0.926 119.483 120.400 0.015 0.000 2.202 191 D HA 0.219 4.859 4.640 -0.000 0.000 0.214 191 D C 2.261 178.575 176.300 0.023 0.000 0.967 191 D CA 1.007 55.018 54.000 0.018 0.000 0.871 191 D CB -0.073 40.739 40.800 0.021 0.000 1.020 191 D HN 0.296 nan 8.370 nan 0.000 0.474 192 A N 0.169 123.004 122.820 0.026 0.000 1.902 192 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 192 A C 2.256 179.873 177.584 0.053 0.000 1.181 192 A CA 1.151 53.207 52.037 0.032 0.000 0.623 192 A CB -0.838 18.176 19.000 0.024 0.000 0.818 192 A HN 0.189 nan 8.150 nan 0.000 0.443 193 V N 0.384 120.330 119.914 0.054 0.000 2.688 193 V HA -0.269 3.851 4.120 -0.000 0.000 0.256 193 V C 2.432 178.577 176.094 0.084 0.000 1.084 193 V CA 2.351 64.701 62.300 0.083 0.000 1.103 193 V CB -0.745 31.069 31.823 -0.016 0.000 0.688 193 V HN 0.713 nan 8.190 nan 0.000 0.480 194 K N -0.059 120.369 120.400 0.048 0.000 2.098 194 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 194 K C 2.209 178.839 176.600 0.050 0.000 1.051 194 K CA 1.100 57.412 56.287 0.042 0.000 0.957 194 K CB 0.012 32.525 32.500 0.022 0.000 0.738 194 K HN 0.539 nan 8.250 nan 0.000 0.447 195 Q N 0.263 120.089 119.800 0.044 0.000 2.049 195 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 195 Q C 1.984 178.009 176.000 0.042 0.000 0.971 195 Q CA 1.369 57.194 55.803 0.036 0.000 0.833 195 Q CB 0.026 28.780 28.738 0.027 0.000 0.896 195 Q HN 0.074 nan 8.270 nan 0.000 0.434 196 V N 1.613 121.560 119.914 0.054 0.000 3.026 196 V HA -0.216 3.904 4.120 -0.000 0.000 0.265 196 V C 2.067 178.196 176.094 0.058 0.000 1.121 196 V CA 1.782 64.108 62.300 0.044 0.000 1.142 196 V CB -0.586 31.272 31.823 0.059 0.000 0.730 196 V HN 0.346 nan 8.190 nan 0.000 0.503 197 E N 1.397 121.660 120.200 0.104 0.000 2.112 197 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 197 E C 2.206 178.841 176.600 0.059 0.000 0.979 197 E CA 1.522 57.999 56.400 0.127 0.000 0.814 197 E CB -0.132 29.652 29.700 0.139 0.000 0.762 197 E HN 0.762 nan 8.360 nan 0.000 0.460 198 E N 0.266 120.491 120.200 0.042 0.000 2.216 198 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 198 E C 2.210 178.819 176.600 0.014 0.000 0.973 198 E CA 0.600 57.016 56.400 0.026 0.000 0.851 198 E CB -0.667 29.047 29.700 0.024 0.000 0.804 198 E HN 0.329 nan 8.360 nan 0.000 0.477 199 M N 0.829 120.438 119.600 0.014 0.000 2.143 199 M HA -0.109 4.371 4.480 -0.000 0.000 0.258 199 M C 0.195 176.491 176.300 -0.007 0.000 1.071 199 M CA 1.242 56.547 55.300 0.008 0.000 1.088 199 M CB 0.129 32.733 32.600 0.006 0.000 1.360 199 M HN -0.024 nan 8.290 nan 0.000 0.404 200 L N 0.794 121.999 121.223 -0.030 0.000 2.343 200 L HA 0.605 4.945 4.340 -0.000 0.000 0.275 200 L C 0.718 177.570 176.870 -0.030 0.000 1.056 200 L CA 0.327 55.134 54.840 -0.056 0.000 0.804 200 L CB 0.225 42.217 42.059 -0.113 0.000 1.203 200 L HN 0.520 nan 8.230 nan 0.000 0.440 201 A N 0.000 122.804 122.820 -0.027 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 201 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486