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 2gl0_1_E DATA FIRST_RESID 5 DATA SEQUENCE SIKFELIDVP IPQGTNVIIG QAHFIKTVED LYEALVTSVP GVKFGIAFCE DATA SEQUENCE ASGKRLVRHE ANDEELRNLA IDLCKKIAAG HVFVIYIRNA WPINVLNAIK DATA SEQUENCE NVPEVVRIFA ATANPLKVIV AEVEPERRGV VGVVDGHSPL GVETEKDREE DATA SEQUENCE RKKFLREVVK YKL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.546 174.600 -0.090 0.000 1.055 5 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 5 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 6 I N 2.086 122.580 120.570 -0.127 0.000 2.498 6 I HA 0.518 4.683 4.170 -0.008 0.000 0.290 6 I C -0.682 175.244 176.117 -0.319 0.000 1.032 6 I CA -0.432 60.698 61.300 -0.283 0.000 1.073 6 I CB 2.016 39.745 38.000 -0.451 0.000 1.251 6 I HN -0.036 nan 8.210 nan 0.000 0.426 7 K N 5.482 125.677 120.400 -0.342 0.000 2.265 7 K HA 0.569 4.884 4.320 -0.008 0.000 0.267 7 K C -1.305 175.062 176.600 -0.388 0.000 0.994 7 K CA -0.310 55.830 56.287 -0.244 0.000 0.860 7 K CB 0.979 33.407 32.500 -0.120 0.000 1.099 7 K HN 0.249 nan 8.250 nan 0.000 0.448 8 F N 1.807 121.742 119.950 -0.025 0.000 2.411 8 F HA 0.260 4.782 4.527 -0.009 0.000 0.350 8 F C 0.763 176.544 175.800 -0.031 0.000 1.114 8 F CA -0.379 57.602 58.000 -0.032 0.000 1.135 8 F CB 0.999 39.980 39.000 -0.032 0.000 1.120 8 F HN 0.417 nan 8.300 nan 0.000 0.495 9 E N 3.458 123.726 120.200 0.113 0.000 2.277 9 E HA 0.596 4.941 4.350 -0.008 0.000 0.266 9 E C -1.570 175.057 176.600 0.045 0.000 0.901 9 E CA -0.854 55.578 56.400 0.055 0.000 0.782 9 E CB 1.882 31.589 29.700 0.012 0.000 1.228 9 E HN 0.579 nan 8.360 nan 0.000 0.424 10 L N 4.311 125.548 121.223 0.022 0.000 2.305 10 L HA 0.440 4.775 4.340 -0.008 0.000 0.284 10 L C -0.529 176.340 176.870 -0.002 0.000 1.013 10 L CA -0.748 54.095 54.840 0.004 0.000 0.819 10 L CB 1.373 43.430 42.059 -0.003 0.000 1.227 10 L HN 0.425 nan 8.230 nan 0.000 0.417 11 I N 2.117 122.682 120.570 -0.009 0.000 2.328 11 I HA 0.186 4.351 4.170 -0.008 0.000 0.287 11 I C -0.229 175.888 176.117 0.001 0.000 1.012 11 I CA -0.352 60.946 61.300 -0.003 0.000 1.195 11 I CB 1.408 39.403 38.000 -0.007 0.000 1.350 11 I HN 0.566 nan 8.210 nan 0.000 0.464 12 D N 5.571 125.976 120.400 0.009 0.000 2.383 12 D HA 0.197 4.832 4.640 -0.008 0.000 0.252 12 D C -0.461 175.862 176.300 0.037 0.000 1.166 12 D CA 0.159 54.169 54.000 0.017 0.000 0.879 12 D CB 1.150 41.961 40.800 0.017 0.000 1.164 12 D HN 0.189 nan 8.370 nan 0.000 0.462 13 V N 6.431 126.374 119.914 0.048 0.000 2.333 13 V HA 0.319 4.434 4.120 -0.008 0.000 0.274 13 V C -1.927 174.236 176.094 0.114 0.000 1.028 13 V CA -1.611 60.740 62.300 0.085 0.000 0.851 13 V CB 1.046 32.905 31.823 0.060 0.000 1.000 13 V HN 0.608 nan 8.190 nan 0.000 0.456 14 P HA 0.322 nan 4.420 nan 0.000 0.271 14 P C -0.553 176.880 177.300 0.223 0.000 1.226 14 P CA 0.182 63.362 63.100 0.134 0.000 0.765 14 P CB 0.378 32.127 31.700 0.083 0.000 0.835 15 I N 5.226 125.899 120.570 0.173 0.000 2.623 15 I HA 0.244 4.409 4.170 -0.008 0.000 0.275 15 I C -2.279 173.920 176.117 0.136 0.000 1.108 15 I CA -2.181 59.242 61.300 0.205 0.000 1.120 15 I CB 1.387 39.484 38.000 0.161 0.000 1.249 15 I HN 0.105 nan 8.210 nan 0.000 0.500 16 P HA 0.064 nan 4.420 nan 0.000 0.267 16 P C -0.217 177.128 177.300 0.074 0.000 1.205 16 P CA -0.371 62.771 63.100 0.069 0.000 0.765 16 P CB 0.426 32.148 31.700 0.036 0.000 0.828 17 Q N 2.561 122.399 119.800 0.063 0.000 3.130 17 Q HA 0.052 4.387 4.340 -0.008 0.000 0.382 17 Q C 1.430 177.459 176.000 0.047 0.000 1.060 17 Q CA 2.281 58.121 55.803 0.061 0.000 1.211 17 Q CB -0.900 27.870 28.738 0.053 0.000 1.041 17 Q HN 0.833 nan 8.270 nan 0.000 0.440 18 G N 2.236 111.063 108.800 0.046 0.000 2.175 18 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.244 18 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.244 18 G C 0.054 174.943 174.900 -0.017 0.000 0.982 18 G CA 0.405 45.502 45.100 -0.004 0.000 0.641 18 G HN 1.192 nan 8.290 nan 0.000 0.527 19 T N -1.287 113.297 114.554 0.050 0.000 2.829 19 T HA 0.698 5.043 4.350 -0.008 0.000 0.280 19 T C -0.467 174.298 174.700 0.108 0.000 0.999 19 T CA -0.501 61.658 62.100 0.099 0.000 0.983 19 T CB 2.200 71.195 68.868 0.211 0.000 0.968 19 T HN 0.210 nan 8.240 nan 0.000 0.446 20 N N 0.676 119.425 118.700 0.081 0.000 2.430 20 N HA 0.664 5.399 4.740 -0.008 0.000 0.298 20 N C -1.233 174.258 175.510 -0.030 0.000 1.130 20 N CA -0.746 52.342 53.050 0.064 0.000 0.894 20 N CB 2.107 40.651 38.487 0.095 0.000 1.209 20 N HN 0.624 nan 8.380 nan 0.000 0.503 21 V N 1.817 121.656 119.914 -0.124 0.000 2.715 21 V HA 0.628 4.744 4.120 -0.008 0.000 0.310 21 V C -1.122 174.893 176.094 -0.132 0.000 1.054 21 V CA -0.603 61.490 62.300 -0.344 0.000 0.928 21 V CB 1.239 32.742 31.823 -0.533 0.000 1.007 21 V HN 0.546 nan 8.190 nan 0.000 0.437 22 I N 6.384 126.900 120.570 -0.090 0.000 2.498 22 I HA 0.539 4.704 4.170 -0.008 0.000 0.290 22 I C -0.812 175.301 176.117 -0.007 0.000 1.032 22 I CA -0.252 61.059 61.300 0.019 0.000 1.073 22 I CB 1.950 40.022 38.000 0.121 0.000 1.251 22 I HN 0.428 nan 8.210 nan 0.000 0.426 23 I N 4.927 125.460 120.570 -0.063 0.000 2.498 23 I HA 0.813 4.978 4.170 -0.008 0.000 0.290 23 I C 0.294 176.198 176.117 -0.355 0.000 1.032 23 I CA -0.251 60.942 61.300 -0.178 0.000 1.073 23 I CB 1.968 39.957 38.000 -0.019 0.000 1.251 23 I HN 0.705 nan 8.210 nan 0.000 0.426 24 G N 4.027 112.191 108.800 -1.059 0.000 2.706 24 G HA2 0.550 4.506 3.960 -0.008 0.000 0.307 24 G HA3 0.550 4.506 3.960 -0.008 0.000 0.307 24 G C -2.062 172.416 174.900 -0.704 0.000 1.307 24 G CA -0.429 44.063 45.100 -1.013 0.000 0.790 24 G HN 0.509 nan 8.290 nan 0.000 0.503 25 Q N -0.891 118.742 119.800 -0.279 0.000 2.375 25 Q HA 0.739 5.074 4.340 -0.008 0.000 0.271 25 Q C -0.413 175.824 176.000 0.395 0.000 1.074 25 Q CA -0.456 55.450 55.803 0.171 0.000 0.808 25 Q CB 2.041 30.862 28.738 0.139 0.000 1.327 25 Q HN 1.041 nan 8.270 nan 0.000 0.441 26 A N 2.212 125.336 122.820 0.506 0.000 3.434 26 A HA 0.845 5.160 4.320 -0.008 0.000 0.247 26 A C -1.652 176.082 177.584 0.249 0.000 1.075 26 A CA -0.211 52.046 52.037 0.366 0.000 0.737 26 A CB 1.368 20.527 19.000 0.265 0.000 1.412 26 A HN 0.968 nan 8.150 nan 0.000 0.691 27 H N -2.142 116.843 119.070 -0.141 0.000 3.081 27 H HA 0.533 5.083 4.556 -0.009 0.000 0.322 27 H C -0.995 174.278 175.328 -0.091 0.000 1.266 27 H CA -0.430 55.279 56.048 -0.565 0.000 1.279 27 H CB 0.181 29.747 29.762 -0.325 0.000 1.954 27 H HN 2.024 nan 8.280 nan 0.000 0.530 28 F N 1.510 121.307 119.950 -0.256 0.000 2.180 28 F HA -0.201 4.321 4.527 -0.009 0.000 0.348 28 F C 0.305 176.018 175.800 -0.145 0.000 1.291 28 F CA 0.149 58.032 58.000 -0.196 0.000 1.030 28 F CB -0.466 38.241 39.000 -0.488 0.000 3.993 28 F HN 0.780 nan 8.300 nan 0.000 0.278 29 I N 3.741 124.002 120.570 -0.514 0.000 2.676 29 I HA -0.183 3.982 4.170 -0.008 0.000 0.259 29 I C 2.154 177.886 176.117 -0.642 0.000 1.194 29 I CA 1.482 62.547 61.300 -0.392 0.000 1.473 29 I CB -0.250 37.608 38.000 -0.236 0.000 1.096 29 I HN 0.666 nan 8.210 nan 0.000 0.443 30 K N 0.159 119.936 120.400 -1.038 0.000 2.360 30 K HA -0.162 4.153 4.320 -0.008 0.000 0.201 30 K C 1.723 178.045 176.600 -0.463 0.000 1.046 30 K CA 1.451 57.368 56.287 -0.616 0.000 0.945 30 K CB 0.012 32.230 32.500 -0.471 0.000 0.750 30 K HN 0.287 nan 8.250 nan 0.000 0.464 31 T N 0.268 114.448 114.554 -0.624 0.000 2.685 31 T HA -0.205 4.140 4.350 -0.008 0.000 0.268 31 T C 1.645 176.034 174.700 -0.519 0.000 1.034 31 T CA 1.609 63.294 62.100 -0.690 0.000 1.149 31 T CB -0.331 67.756 68.868 -1.302 0.000 0.860 31 T HN 0.145 nan 8.240 nan 0.000 0.449 32 V N 1.061 120.717 119.914 -0.431 0.000 2.407 32 V HA -0.153 3.962 4.120 -0.008 0.000 0.248 32 V C 2.357 178.397 176.094 -0.091 0.000 1.055 32 V CA 1.850 64.052 62.300 -0.163 0.000 1.049 32 V CB -0.362 31.455 31.823 -0.010 0.000 0.662 32 V HN 0.537 nan 8.190 nan 0.000 0.455 33 E N -0.644 119.479 120.200 -0.129 0.000 2.076 33 E HA -0.169 4.176 4.350 -0.008 0.000 0.190 33 E C 1.932 178.526 176.600 -0.010 0.000 0.979 33 E CA 1.354 57.724 56.400 -0.051 0.000 0.807 33 E CB -0.184 29.463 29.700 -0.089 0.000 0.761 33 E HN 0.624 nan 8.360 nan 0.000 0.454 34 D N 1.155 121.492 120.400 -0.105 0.000 2.117 34 D HA -0.124 4.511 4.640 -0.008 0.000 0.197 34 D C 2.160 178.376 176.300 -0.140 0.000 0.987 34 D CA 0.695 54.626 54.000 -0.114 0.000 0.829 34 D CB -0.265 40.443 40.800 -0.152 0.000 0.961 34 D HN 0.107 nan 8.370 nan 0.000 0.460 35 L N -0.119 120.991 121.223 -0.188 0.000 1.970 35 L HA -0.250 4.085 4.340 -0.008 0.000 0.212 35 L C 2.455 179.226 176.870 -0.166 0.000 1.071 35 L CA 1.419 56.127 54.840 -0.220 0.000 0.751 35 L CB -0.721 41.164 42.059 -0.289 0.000 0.889 35 L HN 0.080 nan 8.230 nan 0.000 0.432 36 Y N 1.279 121.484 120.300 -0.159 0.000 2.029 36 Y HA -0.401 4.145 4.550 -0.007 0.000 0.269 36 Y C 2.565 178.359 175.900 -0.176 0.000 1.201 36 Y CA 2.279 60.309 58.100 -0.117 0.000 1.115 36 Y CB -0.435 38.054 38.460 0.049 0.000 0.945 36 Y HN 0.224 nan 8.280 nan 0.000 0.497 37 E N -0.026 120.088 120.200 -0.144 0.000 2.097 37 E HA -0.273 4.072 4.350 -0.008 0.000 0.196 37 E C 2.396 178.839 176.600 -0.263 0.000 1.000 37 E CA 1.054 57.329 56.400 -0.208 0.000 0.804 37 E CB -0.466 29.213 29.700 -0.035 0.000 0.740 37 E HN 0.633 nan 8.360 nan 0.000 0.454 38 A N 1.355 124.032 122.820 -0.239 0.000 1.877 38 A HA -0.177 4.138 4.320 -0.008 0.000 0.216 38 A C 2.222 179.625 177.584 -0.300 0.000 1.186 38 A CA 1.133 53.034 52.037 -0.227 0.000 0.620 38 A CB -0.677 18.199 19.000 -0.206 0.000 0.822 38 A HN 0.102 nan 8.150 nan 0.000 0.443 39 L N -1.095 119.850 121.223 -0.462 0.000 1.948 39 L HA -0.161 4.174 4.340 -0.008 0.000 0.212 39 L C 2.499 179.053 176.870 -0.527 0.000 1.074 39 L CA 1.571 56.032 54.840 -0.632 0.000 0.753 39 L CB -0.800 40.500 42.059 -1.265 0.000 0.888 39 L HN 0.284 nan 8.230 nan 0.000 0.432 40 V N -0.019 119.520 119.914 -0.625 0.000 2.568 40 V HA -0.233 3.882 4.120 -0.008 0.000 0.253 40 V C 2.400 178.379 176.094 -0.192 0.000 1.072 40 V CA 2.365 64.473 62.300 -0.319 0.000 1.084 40 V CB -0.466 31.139 31.823 -0.363 0.000 0.676 40 V HN 0.777 nan 8.190 nan 0.000 0.469 41 T N -4.418 110.015 114.554 -0.202 0.000 3.107 41 T HA 0.076 4.421 4.350 -0.008 0.000 0.249 41 T C 1.737 176.380 174.700 -0.094 0.000 1.096 41 T CA 0.919 62.948 62.100 -0.118 0.000 1.012 41 T CB 0.294 69.101 68.868 -0.102 0.000 0.977 41 T HN 0.389 nan 8.240 nan 0.000 0.527 42 S N 0.438 116.070 115.700 -0.113 0.000 2.421 42 S HA 0.303 4.768 4.470 -0.008 0.000 0.224 42 S C 0.485 175.056 174.600 -0.048 0.000 1.035 42 S CA 0.004 58.154 58.200 -0.083 0.000 0.953 42 S CB 0.180 63.316 63.200 -0.106 0.000 0.810 42 S HN 0.403 nan 8.310 nan 0.000 0.497 43 V N 2.682 122.571 119.914 -0.043 0.000 2.777 43 V HA 0.359 4.474 4.120 -0.008 0.000 0.306 43 V C -2.900 173.192 176.094 -0.003 0.000 1.112 43 V CA -2.027 60.265 62.300 -0.013 0.000 0.917 43 V CB 2.044 33.864 31.823 -0.005 0.000 1.018 43 V HN 0.028 nan 8.190 nan 0.000 0.426 44 P HA 0.334 nan 4.420 nan 0.000 0.271 44 P C 0.879 178.191 177.300 0.021 0.000 1.216 44 P CA 0.917 64.025 63.100 0.014 0.000 0.771 44 P CB 0.861 32.568 31.700 0.012 0.000 0.864 45 G N 1.774 110.591 108.800 0.030 0.000 2.166 45 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.260 45 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.260 45 G C 0.259 175.182 174.900 0.038 0.000 0.986 45 G CA 0.053 45.171 45.100 0.030 0.000 0.683 45 G HN 0.675 nan 8.290 nan 0.000 0.527 46 V N 1.118 121.069 119.914 0.063 0.000 2.694 46 V HA 0.479 4.594 4.120 -0.008 0.000 0.306 46 V C 0.723 176.922 176.094 0.175 0.000 1.054 46 V CA 0.993 63.358 62.300 0.108 0.000 1.161 46 V CB 0.598 32.490 31.823 0.116 0.000 0.916 46 V HN 0.647 nan 8.190 nan 0.000 0.490 47 K N 6.759 127.244 120.400 0.141 0.000 2.385 47 K HA 0.801 5.117 4.320 -0.008 0.000 0.248 47 K C -1.162 175.552 176.600 0.190 0.000 0.955 47 K CA -0.662 55.676 56.287 0.085 0.000 0.816 47 K CB 2.406 34.868 32.500 -0.063 0.000 1.250 47 K HN 0.673 nan 8.250 nan 0.000 0.434 48 F N -2.481 117.500 119.950 0.053 0.000 2.770 48 F HA 0.683 5.207 4.527 -0.005 0.000 0.313 48 F C -1.257 174.614 175.800 0.118 0.000 1.154 48 F CA -0.944 57.110 58.000 0.089 0.000 0.923 48 F CB 1.281 40.322 39.000 0.070 0.000 1.301 48 F HN 0.724 nan 8.300 nan 0.000 0.449 49 G N 1.423 110.449 108.800 0.377 0.000 2.612 49 G HA2 0.675 4.630 3.960 -0.008 0.000 0.298 49 G HA3 0.675 4.630 3.960 -0.008 0.000 0.298 49 G C -2.369 172.810 174.900 0.464 0.000 1.336 49 G CA -1.015 44.286 45.100 0.335 0.000 0.953 49 G HN 0.994 nan 8.290 nan 0.000 0.482 50 I N 0.495 121.324 120.570 0.432 0.000 2.686 50 I HA 0.814 4.979 4.170 -0.008 0.000 0.295 50 I C -1.055 175.271 176.117 0.348 0.000 1.114 50 I CA -1.030 60.494 61.300 0.374 0.000 1.038 50 I CB 1.921 40.103 38.000 0.304 0.000 1.238 50 I HN 0.783 nan 8.210 nan 0.000 0.420 51 A N 6.588 129.622 122.820 0.357 0.000 2.414 51 A HA 0.795 5.110 4.320 -0.008 0.000 0.306 51 A C -1.984 175.853 177.584 0.422 0.000 1.054 51 A CA -0.463 51.783 52.037 0.348 0.000 0.724 51 A CB 1.500 20.662 19.000 0.271 0.000 1.267 51 A HN 0.630 nan 8.150 nan 0.000 0.418 52 F N 1.748 121.822 119.950 0.207 0.000 2.556 52 F HA 0.548 5.070 4.527 -0.007 0.000 0.314 52 F C -0.685 175.223 175.800 0.181 0.000 1.106 52 F CA -1.147 56.981 58.000 0.214 0.000 0.911 52 F CB 1.662 40.762 39.000 0.166 0.000 1.190 52 F HN 0.524 nan 8.300 nan 0.000 0.448 53 C N 5.529 124.494 119.300 -0.558 0.000 2.145 53 C HA 0.231 4.686 4.460 -0.008 0.000 0.374 53 C C 0.406 174.933 174.990 -0.772 0.000 1.035 53 C CA -0.717 58.014 59.018 -0.479 0.000 1.431 53 C CB -1.541 26.070 27.740 -0.215 0.000 1.789 53 C HN 0.825 nan 8.230 nan 0.000 0.483 54 E N 1.748 121.583 120.200 -0.609 0.000 2.729 54 E HA 0.071 4.416 4.350 -0.008 0.000 0.246 54 E C 0.982 177.480 176.600 -0.171 0.000 0.984 54 E CA 0.086 56.339 56.400 -0.246 0.000 0.951 54 E CB 0.466 30.161 29.700 -0.010 0.000 0.914 54 E HN 0.818 nan 8.360 nan 0.000 0.509 55 A N 3.873 126.583 122.820 -0.183 0.000 2.275 55 A HA 0.109 4.424 4.320 -0.008 0.000 0.212 55 A C 0.504 178.009 177.584 -0.133 0.000 1.201 55 A CA 0.690 52.568 52.037 -0.266 0.000 0.843 55 A CB 0.035 18.653 19.000 -0.638 0.000 0.873 55 A HN 0.623 nan 8.150 nan 0.000 0.492 56 S N -3.930 111.745 115.700 -0.042 0.000 2.724 56 S HA 0.631 5.096 4.470 -0.008 0.000 0.278 56 S C 0.743 175.358 174.600 0.025 0.000 1.190 56 S CA 0.413 58.610 58.200 -0.006 0.000 0.860 56 S CB 0.281 63.487 63.200 0.009 0.000 1.206 56 S HN 2.010 nan 8.310 nan 0.000 0.507 57 G N 1.899 110.717 108.800 0.030 0.000 2.611 57 G HA2 -0.343 3.612 3.960 -0.008 0.000 0.301 57 G HA3 -0.343 3.612 3.960 -0.008 0.000 0.301 57 G C 0.578 175.490 174.900 0.020 0.000 1.233 57 G CA 0.725 45.844 45.100 0.032 0.000 0.993 57 G HN 1.020 nan 8.290 nan 0.000 0.553 58 K N 0.922 121.335 120.400 0.022 0.000 2.211 58 K HA -0.002 4.313 4.320 -0.008 0.000 0.204 58 K C 1.219 177.823 176.600 0.008 0.000 1.047 58 K CA 1.098 57.394 56.287 0.015 0.000 0.935 58 K CB -0.056 32.454 32.500 0.017 0.000 0.728 58 K HN 0.547 nan 8.250 nan 0.000 0.452 59 R N 0.260 120.762 120.500 0.004 0.000 3.418 59 R HA -0.129 4.206 4.340 -0.008 0.000 0.274 59 R C -1.018 175.271 176.300 -0.017 0.000 1.108 59 R CA 0.134 56.224 56.100 -0.018 0.000 0.741 59 R CB -2.140 28.145 30.300 -0.025 0.000 1.223 59 R HN 0.148 nan 8.270 nan 0.000 0.434 60 L N 0.083 121.305 121.223 -0.002 0.000 2.322 60 L HA 0.461 4.796 4.340 -0.008 0.000 0.279 60 L C 0.796 177.680 176.870 0.024 0.000 1.036 60 L CA -1.262 53.590 54.840 0.018 0.000 0.807 60 L CB 1.719 43.800 42.059 0.036 0.000 1.226 60 L HN -0.198 nan 8.230 nan 0.000 0.433 61 V N 3.792 123.736 119.914 0.050 0.000 2.425 61 V HA 0.110 4.225 4.120 -0.008 0.000 0.276 61 V C 0.363 176.574 176.094 0.194 0.000 1.017 61 V CA -0.312 62.045 62.300 0.095 0.000 1.062 61 V CB -0.241 31.641 31.823 0.098 0.000 0.997 61 V HN 0.585 nan 8.190 nan 0.000 0.476 62 R N 4.172 124.791 120.500 0.197 0.000 2.428 62 R HA 0.621 4.956 4.340 -0.008 0.000 0.294 62 R C -0.271 176.165 176.300 0.226 0.000 1.000 62 R CA -0.563 55.634 56.100 0.161 0.000 0.960 62 R CB 1.356 31.761 30.300 0.175 0.000 1.076 62 R HN 1.045 nan 8.270 nan 0.000 0.475 63 H N -1.944 117.187 119.070 0.102 0.000 3.016 63 H HA 0.702 5.253 4.556 -0.009 0.000 0.362 63 H C -0.868 174.502 175.328 0.069 0.000 1.233 63 H CA -0.939 55.175 56.048 0.110 0.000 1.124 63 H CB 1.903 31.722 29.762 0.095 0.000 1.850 63 H HN 0.245 nan 8.280 nan 0.000 0.549 64 E N 0.164 120.484 120.200 0.200 0.000 2.412 64 E HA 0.786 5.131 4.350 -0.008 0.000 0.279 64 E C -1.249 175.498 176.600 0.245 0.000 0.984 64 E CA -0.681 55.796 56.400 0.128 0.000 0.788 64 E CB 2.748 32.498 29.700 0.083 0.000 1.277 64 E HN 0.974 nan 8.360 nan 0.000 0.455 65 A N 1.263 124.158 122.820 0.124 0.000 2.567 65 A HA 0.504 4.819 4.320 -0.008 0.000 0.291 65 A C -1.002 176.426 177.584 -0.260 0.000 1.048 65 A CA -0.545 51.437 52.037 -0.091 0.000 0.661 65 A CB 0.843 19.829 19.000 -0.024 0.000 1.288 65 A HN 0.627 nan 8.150 nan 0.000 0.424 66 N N 0.386 118.769 118.700 -0.528 0.000 2.184 66 N HA 0.179 4.914 4.740 -0.008 0.000 0.234 66 N C -0.961 174.415 175.510 -0.223 0.000 1.282 66 N CA 0.190 53.054 53.050 -0.310 0.000 0.877 66 N CB 1.145 39.427 38.487 -0.341 0.000 1.184 66 N HN 0.581 nan 8.380 nan 0.000 0.510 67 D N 0.418 120.689 120.400 -0.215 0.000 2.863 67 D HA 0.159 4.794 4.640 -0.008 0.000 0.245 67 D C 0.061 176.306 176.300 -0.091 0.000 1.211 67 D CA -0.158 53.766 54.000 -0.127 0.000 0.888 67 D CB 2.108 42.840 40.800 -0.114 0.000 1.483 67 D HN -0.202 nan 8.370 nan 0.000 0.533 68 E N 2.129 122.288 120.200 -0.069 0.000 2.072 68 E HA -0.149 4.196 4.350 -0.008 0.000 0.191 68 E C 1.339 177.898 176.600 -0.069 0.000 0.985 68 E CA 0.704 57.068 56.400 -0.059 0.000 0.801 68 E CB 0.159 29.830 29.700 -0.047 0.000 0.750 68 E HN 0.687 nan 8.360 nan 0.000 0.452 69 E N 0.906 121.065 120.200 -0.070 0.000 2.023 69 E HA -0.169 4.176 4.350 -0.008 0.000 0.196 69 E C 2.221 178.751 176.600 -0.116 0.000 1.003 69 E CA 0.941 57.290 56.400 -0.085 0.000 0.809 69 E CB -0.116 29.541 29.700 -0.071 0.000 0.755 69 E HN 0.193 nan 8.360 nan 0.000 0.449 70 L N 0.503 121.673 121.223 -0.088 0.000 2.191 70 L HA -0.140 4.195 4.340 -0.008 0.000 0.212 70 L C 2.934 179.777 176.870 -0.045 0.000 1.103 70 L CA 0.855 55.651 54.840 -0.073 0.000 0.769 70 L CB -0.506 41.574 42.059 0.034 0.000 0.908 70 L HN 0.157 nan 8.230 nan 0.000 0.438 71 R N 0.869 121.345 120.500 -0.041 0.000 2.061 71 R HA -0.140 4.195 4.340 -0.008 0.000 0.230 71 R C 2.080 178.339 176.300 -0.069 0.000 1.140 71 R CA 1.832 57.924 56.100 -0.013 0.000 0.940 71 R CB -0.152 30.132 30.300 -0.026 0.000 0.839 71 R HN 0.441 nan 8.270 nan 0.000 0.429 72 N N 1.184 119.815 118.700 -0.115 0.000 2.166 72 N HA -0.177 4.558 4.740 -0.008 0.000 0.186 72 N C 2.079 177.495 175.510 -0.155 0.000 1.019 72 N CA 1.051 54.022 53.050 -0.131 0.000 0.856 72 N CB -0.380 38.037 38.487 -0.117 0.000 0.993 72 N HN 0.278 nan 8.380 nan 0.000 0.426 73 L N 0.988 122.052 121.223 -0.264 0.000 1.990 73 L HA -0.220 4.115 4.340 -0.008 0.000 0.213 73 L C 2.541 179.244 176.870 -0.279 0.000 1.072 73 L CA 1.645 56.184 54.840 -0.502 0.000 0.755 73 L CB -0.529 40.885 42.059 -1.074 0.000 0.889 73 L HN 0.183 nan 8.230 nan 0.000 0.432 74 A N -0.254 122.541 122.820 -0.042 0.000 1.897 74 A HA -0.145 4.170 4.320 -0.008 0.000 0.215 74 A C 2.166 179.855 177.584 0.176 0.000 1.181 74 A CA 1.299 53.517 52.037 0.302 0.000 0.620 74 A CB -0.593 18.639 19.000 0.387 0.000 0.821 74 A HN 0.343 nan 8.150 nan 0.000 0.443 75 I N -0.022 120.586 120.570 0.065 0.000 2.226 75 I HA -0.257 3.908 4.170 -0.008 0.000 0.245 75 I C 1.912 178.042 176.117 0.022 0.000 1.100 75 I CA 1.492 62.803 61.300 0.019 0.000 1.374 75 I CB -0.323 37.611 38.000 -0.112 0.000 1.057 75 I HN 0.257 nan 8.210 nan 0.000 0.413 76 D N 0.446 120.847 120.400 0.002 0.000 2.097 76 D HA -0.185 4.450 4.640 -0.008 0.000 0.195 76 D C 2.006 178.334 176.300 0.047 0.000 0.989 76 D CA 1.228 55.231 54.000 0.005 0.000 0.827 76 D CB -0.278 40.506 40.800 -0.026 0.000 0.966 76 D HN 0.173 nan 8.370 nan 0.000 0.456 77 L N 0.225 121.510 121.223 0.103 0.000 2.141 77 L HA -0.088 4.247 4.340 -0.008 0.000 0.209 77 L C 2.154 179.080 176.870 0.094 0.000 1.094 77 L CA 1.224 56.143 54.840 0.132 0.000 0.763 77 L CB -0.182 42.028 42.059 0.253 0.000 0.908 77 L HN 0.042 nan 8.230 nan 0.000 0.437 78 C N -0.583 118.776 119.300 0.099 0.000 2.435 78 C HA -0.113 4.342 4.460 -0.008 0.000 0.279 78 C C 2.666 177.676 174.990 0.034 0.000 1.321 78 C CA 0.639 59.698 59.018 0.068 0.000 1.752 78 C CB -0.771 27.022 27.740 0.088 0.000 1.959 78 C HN 0.482 nan 8.230 nan 0.000 0.500 79 K N 0.580 120.999 120.400 0.031 0.000 2.148 79 K HA -0.124 4.191 4.320 -0.008 0.000 0.204 79 K C 2.093 178.697 176.600 0.007 0.000 1.050 79 K CA 1.240 57.534 56.287 0.013 0.000 0.942 79 K CB -0.032 32.472 32.500 0.007 0.000 0.724 79 K HN 0.496 nan 8.250 nan 0.000 0.446 80 K N 0.378 120.786 120.400 0.015 0.000 2.067 80 K HA 0.064 4.379 4.320 -0.008 0.000 0.203 80 K C 2.033 178.634 176.600 0.001 0.000 1.048 80 K CA 0.741 57.033 56.287 0.009 0.000 0.954 80 K CB 0.085 32.597 32.500 0.019 0.000 0.737 80 K HN 0.025 nan 8.250 nan 0.000 0.444 81 I N 1.205 121.777 120.570 0.004 0.000 2.226 81 I HA -0.193 3.972 4.170 -0.008 0.000 0.245 81 I C 0.875 176.979 176.117 -0.022 0.000 1.100 81 I CA 0.764 62.055 61.300 -0.014 0.000 1.374 81 I CB -0.386 37.604 38.000 -0.017 0.000 1.057 81 I HN 0.173 nan 8.210 nan 0.000 0.413 82 A N 1.117 123.926 122.820 -0.017 0.000 2.560 82 A HA -0.063 4.252 4.320 -0.008 0.000 0.299 82 A C 0.389 177.950 177.584 -0.038 0.000 1.484 82 A CA 0.667 52.687 52.037 -0.027 0.000 0.749 82 A CB -1.930 17.055 19.000 -0.026 0.000 1.072 82 A HN 0.611 nan 8.150 nan 0.000 0.426 83 A N 0.255 123.053 122.820 -0.037 0.000 2.330 83 A HA 0.768 5.083 4.320 -0.008 0.000 0.313 83 A C 0.833 178.393 177.584 -0.040 0.000 1.124 83 A CA 0.310 52.326 52.037 -0.035 0.000 0.774 83 A CB 0.596 19.581 19.000 -0.026 0.000 1.198 83 A HN 2.214 nan 8.150 nan 0.000 0.465 84 G N 0.605 109.363 108.800 -0.070 0.000 2.349 84 G HA2 0.286 4.241 3.960 -0.008 0.000 0.232 84 G HA3 0.286 4.241 3.960 -0.008 0.000 0.232 84 G C 0.449 175.335 174.900 -0.023 0.000 1.240 84 G CA 1.142 46.157 45.100 -0.143 0.000 0.870 84 G HN 1.296 nan 8.290 nan 0.000 0.528 85 H N -1.770 117.246 119.070 -0.091 0.000 3.612 85 H HA -0.214 4.337 4.556 -0.007 0.000 0.212 85 H C 0.718 176.197 175.328 0.252 0.000 1.041 85 H CA 0.265 56.359 56.048 0.077 0.000 1.205 85 H CB -1.270 28.654 29.762 0.270 0.000 1.159 85 H HN 0.379 nan 8.280 nan 0.000 0.323 86 V N 2.072 122.121 119.914 0.225 0.000 2.637 86 V HA 0.156 4.271 4.120 -0.008 0.000 0.296 86 V C 0.370 176.646 176.094 0.304 0.000 1.046 86 V CA 0.588 63.017 62.300 0.215 0.000 1.066 86 V CB 0.164 32.052 31.823 0.107 0.000 0.968 86 V HN 0.296 nan 8.190 nan 0.000 0.483 87 F N 4.329 124.475 119.950 0.327 0.000 2.522 87 F HA 0.909 5.430 4.527 -0.010 0.000 0.324 87 F C -0.753 175.176 175.800 0.215 0.000 1.077 87 F CA -1.269 56.923 58.000 0.319 0.000 0.944 87 F CB 1.596 40.800 39.000 0.341 0.000 1.175 87 F HN 0.170 nan 8.300 nan 0.000 0.468 88 V N 4.024 124.164 119.914 0.377 0.000 2.760 88 V HA 0.537 4.652 4.120 -0.008 0.000 0.309 88 V C -0.613 175.685 176.094 0.340 0.000 1.077 88 V CA -0.750 61.691 62.300 0.235 0.000 0.910 88 V CB 2.066 34.001 31.823 0.187 0.000 1.008 88 V HN 0.784 nan 8.190 nan 0.000 0.424 89 I N 4.218 124.934 120.570 0.243 0.000 2.498 89 I HA 0.507 4.672 4.170 -0.008 0.000 0.290 89 I C -1.419 174.765 176.117 0.111 0.000 1.032 89 I CA -0.556 60.893 61.300 0.249 0.000 1.073 89 I CB 2.104 40.231 38.000 0.212 0.000 1.251 89 I HN 0.468 nan 8.210 nan 0.000 0.426 90 Y N 6.319 126.725 120.300 0.178 0.000 2.377 90 Y HA 0.685 5.230 4.550 -0.007 0.000 0.339 90 Y C 0.027 176.018 175.900 0.152 0.000 1.011 90 Y CA -0.807 57.375 58.100 0.137 0.000 1.093 90 Y CB 1.820 40.346 38.460 0.109 0.000 1.201 90 Y HN 0.313 nan 8.280 nan 0.000 0.455 91 I N 0.605 121.316 120.570 0.235 0.000 2.582 91 I HA 0.711 4.876 4.170 -0.008 0.000 0.292 91 I C -1.138 175.023 176.117 0.073 0.000 1.066 91 I CA -1.092 60.307 61.300 0.165 0.000 1.053 91 I CB 2.435 40.492 38.000 0.094 0.000 1.241 91 I HN 0.511 nan 8.210 nan 0.000 0.421 92 R N 3.612 124.140 120.500 0.046 0.000 2.787 92 R HA 0.466 4.801 4.340 -0.008 0.000 0.271 92 R C -0.056 176.191 176.300 -0.088 0.000 0.993 92 R CA -0.683 55.389 56.100 -0.047 0.000 0.993 92 R CB 1.018 31.302 30.300 -0.025 0.000 1.155 92 R HN 0.901 nan 8.270 nan 0.000 0.486 93 N N -0.903 117.691 118.700 -0.177 0.000 2.708 93 N HA -0.238 4.497 4.740 -0.008 0.000 0.249 93 N C -1.391 174.008 175.510 -0.186 0.000 1.097 93 N CA 1.318 54.264 53.050 -0.173 0.000 0.710 93 N CB -0.978 37.467 38.487 -0.069 0.000 1.032 93 N HN 0.603 nan 8.380 nan 0.000 0.551 94 A N -0.903 121.739 122.820 -0.296 0.000 2.566 94 A HA 0.604 4.919 4.320 -0.008 0.000 0.297 94 A C -1.146 176.218 177.584 -0.366 0.000 1.059 94 A CA -0.860 51.042 52.037 -0.225 0.000 0.691 94 A CB 0.913 19.872 19.000 -0.068 0.000 1.282 94 A HN 0.206 nan 8.150 nan 0.000 0.401 95 W N 2.029 123.365 121.300 0.059 0.000 2.313 95 W HA 0.487 5.141 4.660 -0.010 0.000 0.328 95 W C -1.874 174.662 176.519 0.029 0.000 1.197 95 W CA -1.663 55.716 57.345 0.058 0.000 1.235 95 W CB 0.633 30.137 29.460 0.074 0.000 1.158 95 W HN 0.530 nan 8.180 nan 0.000 0.578 96 P HA -0.241 nan 4.420 nan 0.000 0.219 96 P C 1.434 178.805 177.300 0.117 0.000 1.146 96 P CA 1.658 64.848 63.100 0.150 0.000 0.808 96 P CB -0.082 31.699 31.700 0.136 0.000 0.779 97 I N -3.698 116.955 120.570 0.138 0.000 2.614 97 I HA -0.136 4.029 4.170 -0.008 0.000 0.258 97 I C 1.068 177.201 176.117 0.026 0.000 1.189 97 I CA 1.517 62.843 61.300 0.042 0.000 1.462 97 I CB -0.747 37.230 38.000 -0.039 0.000 1.092 97 I HN -0.130 nan 8.210 nan 0.000 0.442 98 N N 1.526 120.274 118.700 0.079 0.000 2.494 98 N HA -0.037 4.698 4.740 -0.008 0.000 0.182 98 N C 1.670 177.182 175.510 0.003 0.000 1.076 98 N CA 1.626 54.703 53.050 0.044 0.000 0.908 98 N CB 0.460 38.992 38.487 0.077 0.000 0.967 98 N HN 0.639 nan 8.380 nan 0.000 0.449 99 V N -3.594 116.321 119.914 0.001 0.000 3.497 99 V HA 0.265 4.380 4.120 -0.008 0.000 0.272 99 V C 1.797 177.872 176.094 -0.032 0.000 1.474 99 V CA -0.045 62.234 62.300 -0.035 0.000 1.025 99 V CB -0.320 31.468 31.823 -0.058 0.000 0.820 99 V HN -0.062 nan 8.190 nan 0.000 0.437 100 L N 1.040 122.259 121.223 -0.006 0.000 2.046 100 L HA -0.079 4.256 4.340 -0.008 0.000 0.208 100 L C 2.572 179.433 176.870 -0.015 0.000 1.077 100 L CA 2.162 57.002 54.840 0.000 0.000 0.747 100 L CB -0.580 41.490 42.059 0.019 0.000 0.896 100 L HN 0.379 nan 8.230 nan 0.000 0.432 101 N N -0.054 118.633 118.700 -0.022 0.000 2.223 101 N HA -0.137 4.598 4.740 -0.008 0.000 0.185 101 N C 1.756 177.243 175.510 -0.038 0.000 1.016 101 N CA 1.373 54.407 53.050 -0.027 0.000 0.863 101 N CB -0.214 38.256 38.487 -0.028 0.000 0.983 101 N HN 0.322 nan 8.380 nan 0.000 0.429 102 A N 0.646 123.436 122.820 -0.051 0.000 1.897 102 A HA -0.006 4.309 4.320 -0.008 0.000 0.215 102 A C 2.241 179.776 177.584 -0.081 0.000 1.181 102 A CA 0.734 52.730 52.037 -0.069 0.000 0.620 102 A CB -0.543 18.405 19.000 -0.086 0.000 0.821 102 A HN 0.214 nan 8.150 nan 0.000 0.443 103 I N -0.229 120.293 120.570 -0.080 0.000 2.226 103 I HA -0.295 3.870 4.170 -0.008 0.000 0.245 103 I C 2.362 178.439 176.117 -0.067 0.000 1.100 103 I CA 1.623 62.866 61.300 -0.095 0.000 1.374 103 I CB -0.329 37.631 38.000 -0.066 0.000 1.057 103 I HN 0.270 nan 8.210 nan 0.000 0.413 104 K N 0.713 121.094 120.400 -0.031 0.000 2.113 104 K HA -0.198 4.117 4.320 -0.008 0.000 0.208 104 K C 1.452 178.034 176.600 -0.030 0.000 1.047 104 K CA 1.776 58.051 56.287 -0.020 0.000 0.928 104 K CB -0.355 32.136 32.500 -0.015 0.000 0.716 104 K HN 0.310 nan 8.250 nan 0.000 0.446 105 N N 0.062 118.737 118.700 -0.042 0.000 2.398 105 N HA 0.003 4.738 4.740 -0.008 0.000 0.188 105 N C -0.745 174.734 175.510 -0.051 0.000 1.122 105 N CA -0.005 53.020 53.050 -0.041 0.000 0.866 105 N CB 0.499 38.961 38.487 -0.042 0.000 0.970 105 N HN -0.139 nan 8.380 nan 0.000 0.462 106 V N 2.113 121.983 119.914 -0.073 0.000 2.479 106 V HA 0.064 4.179 4.120 -0.008 0.000 0.281 106 V C -1.301 174.760 176.094 -0.056 0.000 1.031 106 V CA -0.928 61.317 62.300 -0.092 0.000 1.038 106 V CB 1.360 33.086 31.823 -0.162 0.000 0.981 106 V HN 0.084 nan 8.190 nan 0.000 0.478 107 P HA -0.100 nan 4.420 nan 0.000 0.218 107 P C 1.302 178.650 177.300 0.081 0.000 1.149 107 P CA 0.834 63.943 63.100 0.015 0.000 0.817 107 P CB 0.387 32.096 31.700 0.015 0.000 0.785 108 E N -0.899 119.326 120.200 0.041 0.000 2.110 108 E HA -0.065 4.280 4.350 -0.008 0.000 0.193 108 E C 0.435 177.127 176.600 0.153 0.000 0.988 108 E CA 0.490 56.934 56.400 0.073 0.000 0.804 108 E CB -0.609 28.989 29.700 -0.169 0.000 0.745 108 E HN 0.014 nan 8.360 nan 0.000 0.458 109 V N 1.808 121.734 119.914 0.021 0.000 2.521 109 V HA -0.042 4.073 4.120 -0.008 0.000 0.286 109 V C 1.292 177.434 176.094 0.080 0.000 1.034 109 V CA 0.368 62.698 62.300 0.050 0.000 1.045 109 V CB 1.265 33.060 31.823 -0.045 0.000 0.974 109 V HN 0.200 nan 8.190 nan 0.000 0.480 110 V N 3.416 123.393 119.914 0.104 0.000 3.212 110 V HA 0.419 4.534 4.120 -0.008 0.000 0.244 110 V C 0.589 176.671 176.094 -0.020 0.000 1.151 110 V CA 0.393 62.709 62.300 0.026 0.000 1.119 110 V CB 0.003 31.826 31.823 -0.000 0.000 0.838 110 V HN 0.906 nan 8.190 nan 0.000 0.470 111 R N 0.167 120.632 120.500 -0.057 0.000 2.663 111 R HA 0.644 4.979 4.340 -0.008 0.000 0.267 111 R C -1.832 174.272 176.300 -0.326 0.000 1.038 111 R CA -0.912 55.065 56.100 -0.206 0.000 0.886 111 R CB 1.565 31.672 30.300 -0.322 0.000 1.249 111 R HN 0.248 nan 8.270 nan 0.000 0.463 112 I N 2.164 122.553 120.570 -0.302 0.000 2.433 112 I HA 0.337 4.502 4.170 -0.008 0.000 0.292 112 I C -0.050 175.896 176.117 -0.284 0.000 1.001 112 I CA -0.825 60.312 61.300 -0.271 0.000 1.119 112 I CB 1.554 39.532 38.000 -0.036 0.000 1.289 112 I HN 0.557 nan 8.210 nan 0.000 0.438 113 F N 3.728 123.644 119.950 -0.057 0.000 2.374 113 F HA 0.441 4.964 4.527 -0.005 0.000 0.291 113 F C 1.097 176.878 175.800 -0.031 0.000 1.084 113 F CA -0.033 57.939 58.000 -0.046 0.000 1.413 113 F CB 0.224 39.181 39.000 -0.072 0.000 1.099 113 F HN 0.517 nan 8.300 nan 0.000 0.534 114 A N -0.453 122.440 122.820 0.122 0.000 2.594 114 A HA 0.801 5.116 4.320 -0.008 0.000 0.296 114 A C -1.599 176.014 177.584 0.047 0.000 1.061 114 A CA -0.219 51.862 52.037 0.073 0.000 0.689 114 A CB 0.526 19.564 19.000 0.063 0.000 1.280 114 A HN 0.219 nan 8.150 nan 0.000 0.406 115 A N 0.974 123.822 122.820 0.048 0.000 2.385 115 A HA 0.915 5.230 4.320 -0.008 0.000 0.290 115 A C -0.445 177.177 177.584 0.062 0.000 1.094 115 A CA 0.109 52.177 52.037 0.052 0.000 0.729 115 A CB 1.378 20.416 19.000 0.064 0.000 1.194 115 A HN 1.950 nan 8.150 nan 0.000 0.442 116 T N 0.348 114.937 114.554 0.057 0.000 2.775 116 T HA 0.572 4.917 4.350 -0.008 0.000 0.320 116 T C -0.416 174.335 174.700 0.084 0.000 1.597 116 T CA 0.541 62.687 62.100 0.076 0.000 1.022 116 T CB 1.410 70.314 68.868 0.060 0.000 1.485 116 T HN 1.664 nan 8.240 nan 0.000 0.494 117 A N 2.400 125.289 122.820 0.115 0.000 2.606 117 A HA 0.450 4.765 4.320 -0.008 0.000 0.290 117 A C 0.414 178.060 177.584 0.104 0.000 1.174 117 A CA -0.331 51.777 52.037 0.117 0.000 0.958 117 A CB -0.166 18.930 19.000 0.161 0.000 1.194 117 A HN 0.601 nan 8.150 nan 0.000 0.526 118 N N 1.322 120.076 118.700 0.089 0.000 2.408 118 N HA 0.384 5.119 4.740 -0.008 0.000 0.260 118 N C -2.888 172.674 175.510 0.087 0.000 1.242 118 N CA -1.552 51.552 53.050 0.091 0.000 0.959 118 N CB 0.049 38.589 38.487 0.089 0.000 1.201 118 N HN 0.033 nan 8.380 nan 0.000 0.511 119 P HA 0.099 nan 4.420 nan 0.000 0.266 119 P C -0.700 176.626 177.300 0.043 0.000 1.195 119 P CA 0.037 63.186 63.100 0.082 0.000 0.768 119 P CB 0.446 32.216 31.700 0.117 0.000 0.838 120 L N 2.854 124.092 121.223 0.025 0.000 2.526 120 L HA 0.489 4.824 4.340 -0.008 0.000 0.263 120 L C -1.238 175.630 176.870 -0.003 0.000 0.943 120 L CA -0.389 54.456 54.840 0.008 0.000 0.859 120 L CB 1.856 43.925 42.059 0.018 0.000 1.313 120 L HN 0.219 nan 8.230 nan 0.000 0.406 121 K N 3.672 124.059 120.400 -0.022 0.000 2.375 121 K HA 0.810 5.125 4.320 -0.008 0.000 0.249 121 K C -1.488 175.088 176.600 -0.039 0.000 0.942 121 K CA -0.992 55.279 56.287 -0.025 0.000 0.806 121 K CB 2.757 35.238 32.500 -0.032 0.000 1.227 121 K HN 0.368 nan 8.250 nan 0.000 0.430 122 V N 3.489 123.375 119.914 -0.046 0.000 2.435 122 V HA 0.398 4.513 4.120 -0.008 0.000 0.290 122 V C -0.168 175.884 176.094 -0.070 0.000 1.030 122 V CA -0.864 61.386 62.300 -0.083 0.000 0.881 122 V CB 1.169 32.931 31.823 -0.102 0.000 0.983 122 V HN 0.587 nan 8.190 nan 0.000 0.445 123 I N 4.742 125.265 120.570 -0.078 0.000 2.353 123 I HA 0.503 4.668 4.170 -0.008 0.000 0.293 123 I C -0.389 175.714 176.117 -0.022 0.000 0.992 123 I CA -0.459 60.827 61.300 -0.024 0.000 1.268 123 I CB 1.626 39.614 38.000 -0.019 0.000 1.387 123 I HN 0.269 nan 8.210 nan 0.000 0.478 124 V N 5.201 125.131 119.914 0.027 0.000 2.656 124 V HA 0.696 4.811 4.120 -0.008 0.000 0.307 124 V C 0.052 176.158 176.094 0.020 0.000 1.051 124 V CA -0.642 61.651 62.300 -0.011 0.000 0.893 124 V CB 1.839 33.638 31.823 -0.041 0.000 0.999 124 V HN 0.848 nan 8.190 nan 0.000 0.426 125 A N 3.421 126.212 122.820 -0.048 0.000 2.306 125 A HA 0.789 5.104 4.320 -0.008 0.000 0.314 125 A C -0.334 177.139 177.584 -0.185 0.000 1.164 125 A CA -0.463 51.431 52.037 -0.238 0.000 0.822 125 A CB 0.910 19.721 19.000 -0.314 0.000 1.130 125 A HN 0.878 nan 8.150 nan 0.000 0.496 126 E N 1.523 121.590 120.200 -0.222 0.000 2.191 126 E HA 0.462 4.807 4.350 -0.008 0.000 0.263 126 E C 0.204 176.706 176.600 -0.164 0.000 0.881 126 E CA -0.650 55.661 56.400 -0.149 0.000 0.757 126 E CB 1.571 31.203 29.700 -0.113 0.000 1.147 126 E HN 0.531 nan 8.360 nan 0.000 0.414 127 V N 1.036 120.877 119.914 -0.122 0.000 2.690 127 V HA 0.341 4.456 4.120 -0.008 0.000 0.240 127 V C 0.560 176.607 176.094 -0.077 0.000 1.078 127 V CA 0.338 62.573 62.300 -0.109 0.000 1.102 127 V CB -0.115 31.654 31.823 -0.089 0.000 0.800 127 V HN 0.518 nan 8.190 nan 0.000 0.479 128 E N 0.897 121.061 120.200 -0.061 0.000 2.281 128 E HA 0.492 4.837 4.350 -0.008 0.000 0.257 128 E C -2.786 173.785 176.600 -0.049 0.000 0.971 128 E CA -2.604 53.767 56.400 -0.049 0.000 0.839 128 E CB 1.173 30.851 29.700 -0.037 0.000 1.238 128 E HN 0.256 nan 8.360 nan 0.000 0.412 129 P HA 0.016 nan 4.420 nan 0.000 0.271 129 P C -0.597 176.682 177.300 -0.036 0.000 1.218 129 P CA 0.458 63.535 63.100 -0.038 0.000 0.780 129 P CB 0.450 32.133 31.700 -0.030 0.000 0.901 130 E N -0.776 119.402 120.200 -0.037 0.000 4.153 130 E HA -0.206 4.139 4.350 -0.008 0.000 0.376 130 E C -0.097 176.476 176.600 -0.044 0.000 0.598 130 E CA 0.754 57.132 56.400 -0.037 0.000 1.343 130 E CB -0.999 28.682 29.700 -0.032 0.000 1.793 130 E HN 0.562 nan 8.360 nan 0.000 0.392 131 R N 1.097 121.569 120.500 -0.047 0.000 2.272 131 R HA 0.516 4.852 4.340 -0.008 0.000 0.323 131 R C -0.271 175.994 176.300 -0.058 0.000 1.002 131 R CA -0.217 55.854 56.100 -0.049 0.000 0.900 131 R CB 1.276 31.550 30.300 -0.044 0.000 1.151 131 R HN -0.008 nan 8.270 nan 0.000 0.507 132 R N 0.363 120.830 120.500 -0.055 0.000 2.686 132 R HA 0.582 4.917 4.340 -0.008 0.000 0.283 132 R C -0.572 175.701 176.300 -0.046 0.000 0.978 132 R CA -0.722 55.343 56.100 -0.059 0.000 0.897 132 R CB 2.565 32.832 30.300 -0.056 0.000 1.192 132 R HN 0.641 nan 8.270 nan 0.000 0.457 133 G N 0.942 109.711 108.800 -0.052 0.000 2.662 133 G HA2 0.439 4.394 3.960 -0.008 0.000 0.302 133 G HA3 0.439 4.394 3.960 -0.008 0.000 0.302 133 G C -1.145 173.710 174.900 -0.075 0.000 1.389 133 G CA -0.448 44.632 45.100 -0.033 0.000 0.998 133 G HN 0.342 nan 8.290 nan 0.000 0.502 134 V N 2.459 122.287 119.914 -0.144 0.000 2.508 134 V HA 0.082 4.197 4.120 -0.008 0.000 0.281 134 V C 1.105 177.029 176.094 -0.283 0.000 1.041 134 V CA -0.059 62.036 62.300 -0.342 0.000 1.016 134 V CB 1.321 32.643 31.823 -0.836 0.000 0.984 134 V HN 0.559 nan 8.190 nan 0.000 0.478 135 V N 4.167 123.981 119.914 -0.167 0.000 2.949 135 V HA 0.456 4.572 4.120 -0.008 0.000 0.245 135 V C 1.023 177.071 176.094 -0.078 0.000 1.086 135 V CA 1.542 63.819 62.300 -0.038 0.000 1.097 135 V CB 0.380 32.270 31.823 0.112 0.000 0.762 135 V HN 1.032 nan 8.190 nan 0.000 0.470 136 G N -0.765 107.936 108.800 -0.165 0.000 2.342 136 G HA2 0.504 4.459 3.960 -0.008 0.000 0.297 136 G HA3 0.504 4.459 3.960 -0.008 0.000 0.297 136 G C -1.684 173.133 174.900 -0.140 0.000 1.313 136 G CA 0.212 45.244 45.100 -0.114 0.000 0.830 136 G HN 0.504 nan 8.290 nan 0.000 0.506 137 V N -2.739 117.138 119.914 -0.062 0.000 3.040 137 V HA 0.871 4.986 4.120 -0.008 0.000 0.312 137 V C -0.589 175.485 176.094 -0.032 0.000 1.115 137 V CA -1.115 61.156 62.300 -0.048 0.000 0.998 137 V CB 1.783 33.604 31.823 -0.004 0.000 1.042 137 V HN 0.903 nan 8.190 nan 0.000 0.433 138 V N 2.477 122.369 119.914 -0.037 0.000 2.266 138 V HA 0.360 4.476 4.120 -0.008 0.000 0.271 138 V C -0.398 175.679 176.094 -0.028 0.000 1.032 138 V CA 0.019 62.294 62.300 -0.040 0.000 0.806 138 V CB 0.718 32.504 31.823 -0.063 0.000 1.052 138 V HN 1.013 nan 8.190 nan 0.000 0.449 139 D N 4.224 124.620 120.400 -0.006 0.000 2.422 139 D HA 0.509 5.144 4.640 -0.008 0.000 0.227 139 D C 0.744 177.061 176.300 0.029 0.000 1.190 139 D CA 1.606 55.615 54.000 0.016 0.000 0.905 139 D CB 0.832 41.650 40.800 0.029 0.000 1.034 139 D HN 0.755 nan 8.370 nan 0.000 0.507 140 G N 3.230 112.052 108.800 0.037 0.000 2.527 140 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.227 140 G HA3 -0.182 3.773 3.960 -0.008 0.000 0.227 140 G C -0.766 174.172 174.900 0.063 0.000 1.291 140 G CA -0.527 44.649 45.100 0.127 0.000 0.904 140 G HN 0.653 nan 8.290 nan 0.000 0.577 141 H N -0.106 118.965 119.070 0.003 0.000 2.771 141 H HA 0.733 5.284 4.556 -0.009 0.000 0.367 141 H C 0.857 176.183 175.328 -0.003 0.000 1.172 141 H CA 0.077 56.125 56.048 -0.001 0.000 1.186 141 H CB 1.499 31.259 29.762 -0.002 0.000 1.790 141 H HN 0.931 nan 8.280 nan 0.000 0.556 142 S N 1.560 117.329 115.700 0.114 0.000 2.589 142 S HA 0.234 4.699 4.470 -0.008 0.000 0.265 142 S C -2.086 172.547 174.600 0.054 0.000 1.342 142 S CA -1.167 57.069 58.200 0.059 0.000 1.005 142 S CB -0.183 63.037 63.200 0.034 0.000 0.909 142 S HN 0.482 nan 8.310 nan 0.000 0.555 143 P HA 0.209 nan 4.420 nan 0.000 0.268 143 P C -0.051 177.256 177.300 0.012 0.000 1.204 143 P CA -0.329 62.781 63.100 0.017 0.000 0.768 143 P CB 0.417 32.122 31.700 0.010 0.000 0.842 144 L N 0.891 122.116 121.223 0.003 0.000 2.592 144 L HA 0.335 4.670 4.340 -0.008 0.000 0.227 144 L C 1.048 177.915 176.870 -0.004 0.000 1.127 144 L CA 0.431 55.270 54.840 -0.002 0.000 0.884 144 L CB -0.179 41.872 42.059 -0.012 0.000 1.065 144 L HN 0.747 nan 8.230 nan 0.000 0.457 145 G N -1.118 107.680 108.800 -0.004 0.000 2.352 145 G HA2 0.158 4.113 3.960 -0.008 0.000 0.305 145 G HA3 0.158 4.113 3.960 -0.008 0.000 0.305 145 G C -1.352 173.545 174.900 -0.005 0.000 1.537 145 G CA -0.912 44.185 45.100 -0.005 0.000 0.959 145 G HN -0.305 nan 8.290 nan 0.000 0.668 146 V N 0.882 120.793 119.914 -0.005 0.000 2.775 146 V HA 0.376 4.491 4.120 -0.008 0.000 0.299 146 V C 1.119 177.210 176.094 -0.007 0.000 1.062 146 V CA 0.085 62.382 62.300 -0.004 0.000 1.063 146 V CB 1.527 33.348 31.823 -0.003 0.000 0.994 146 V HN 0.962 nan 8.190 nan 0.000 0.483 147 E N 2.987 123.183 120.200 -0.007 0.000 2.360 147 E HA 0.228 4.573 4.350 -0.008 0.000 0.269 147 E C -0.184 176.413 176.600 -0.005 0.000 1.022 147 E CA -0.478 55.918 56.400 -0.008 0.000 0.887 147 E CB 0.977 30.672 29.700 -0.007 0.000 0.990 147 E HN 0.813 nan 8.360 nan 0.000 0.426 148 T N 1.063 115.613 114.554 -0.006 0.000 2.944 148 T HA 0.124 4.469 4.350 -0.008 0.000 0.284 148 T C 0.893 175.592 174.700 -0.002 0.000 1.010 148 T CA -0.705 61.393 62.100 -0.004 0.000 1.025 148 T CB 1.502 70.368 68.868 -0.005 0.000 1.079 148 T HN 0.625 nan 8.240 nan 0.000 0.516 149 E N 0.562 120.762 120.200 -0.000 0.000 2.233 149 E HA -0.205 4.140 4.350 -0.008 0.000 0.199 149 E C 1.897 178.498 176.600 0.002 0.000 1.004 149 E CA 1.576 57.976 56.400 0.001 0.000 0.819 149 E CB -0.194 29.507 29.700 0.002 0.000 0.738 149 E HN 0.747 nan 8.360 nan 0.000 0.478 150 K N 0.029 120.428 120.400 -0.000 0.000 2.044 150 K HA -0.129 4.186 4.320 -0.008 0.000 0.204 150 K C 1.196 177.795 176.600 -0.001 0.000 1.049 150 K CA 1.461 57.748 56.287 -0.000 0.000 0.945 150 K CB -0.098 32.401 32.500 -0.002 0.000 0.724 150 K HN 0.051 nan 8.250 nan 0.000 0.440 151 D N 0.935 121.332 120.400 -0.006 0.000 2.182 151 D HA -0.205 4.430 4.640 -0.008 0.000 0.201 151 D C 2.001 178.299 176.300 -0.004 0.000 0.986 151 D CA 1.021 55.015 54.000 -0.011 0.000 0.847 151 D CB -0.229 40.562 40.800 -0.015 0.000 0.942 151 D HN 0.325 nan 8.370 nan 0.000 0.467 152 R N 0.835 121.336 120.500 0.001 0.000 2.083 152 R HA -0.159 4.176 4.340 -0.008 0.000 0.237 152 R C 1.929 178.239 176.300 0.017 0.000 1.137 152 R CA 1.264 57.369 56.100 0.009 0.000 0.951 152 R CB 0.093 30.398 30.300 0.008 0.000 0.851 152 R HN -0.077 nan 8.270 nan 0.000 0.434 153 E N 0.894 121.102 120.200 0.014 0.000 2.058 153 E HA -0.209 4.136 4.350 -0.008 0.000 0.194 153 E C 1.864 178.482 176.600 0.029 0.000 0.997 153 E CA 1.407 57.819 56.400 0.019 0.000 0.801 153 E CB -0.274 29.434 29.700 0.013 0.000 0.746 153 E HN 0.479 nan 8.360 nan 0.000 0.450 154 E N 0.214 120.427 120.200 0.022 0.000 2.086 154 E HA -0.265 4.080 4.350 -0.008 0.000 0.200 154 E C 2.234 178.872 176.600 0.065 0.000 1.012 154 E CA 1.636 58.053 56.400 0.028 0.000 0.812 154 E CB -0.127 29.571 29.700 -0.003 0.000 0.743 154 E HN 0.135 nan 8.360 nan 0.000 0.453 155 R N 1.211 121.743 120.500 0.054 0.000 2.062 155 R HA -0.113 4.222 4.340 -0.008 0.000 0.229 155 R C 1.940 178.332 176.300 0.153 0.000 1.128 155 R CA 1.393 57.549 56.100 0.094 0.000 0.960 155 R CB -0.136 30.185 30.300 0.036 0.000 0.855 155 R HN -0.007 nan 8.270 nan 0.000 0.432 156 K N 1.063 121.516 120.400 0.087 0.000 2.044 156 K HA -0.218 4.097 4.320 -0.008 0.000 0.210 156 K C 2.289 178.922 176.600 0.055 0.000 1.049 156 K CA 2.200 58.526 56.287 0.064 0.000 0.927 156 K CB -0.218 32.304 32.500 0.037 0.000 0.713 156 K HN 0.228 nan 8.250 nan 0.000 0.443 157 K N 0.745 121.181 120.400 0.061 0.000 2.148 157 K HA -0.168 4.147 4.320 -0.008 0.000 0.204 157 K C 2.028 178.656 176.600 0.046 0.000 1.050 157 K CA 1.186 57.497 56.287 0.041 0.000 0.942 157 K CB -0.199 32.326 32.500 0.042 0.000 0.724 157 K HN 0.124 nan 8.250 nan 0.000 0.446 158 F N 1.294 121.218 119.950 -0.043 0.000 2.234 158 F HA -0.051 4.470 4.527 -0.009 0.000 0.299 158 F C 1.471 177.217 175.800 -0.090 0.000 1.087 158 F CA 0.979 58.941 58.000 -0.064 0.000 1.340 158 F CB 0.026 38.991 39.000 -0.059 0.000 1.031 158 F HN -0.047 nan 8.300 nan 0.000 0.500 159 L N -0.152 120.962 121.223 -0.182 0.000 2.044 159 L HA -0.108 4.227 4.340 -0.008 0.000 0.205 159 L C 2.659 179.388 176.870 -0.237 0.000 1.075 159 L CA 1.192 55.875 54.840 -0.261 0.000 0.747 159 L CB -0.522 41.533 42.059 -0.006 0.000 0.903 159 L HN 0.031 nan 8.230 nan 0.000 0.435 160 R N 0.204 120.627 120.500 -0.128 0.000 2.075 160 R HA -0.143 4.192 4.340 -0.008 0.000 0.230 160 R C 2.150 178.368 176.300 -0.136 0.000 1.140 160 R CA 1.678 57.719 56.100 -0.099 0.000 0.928 160 R CB -0.212 30.060 30.300 -0.046 0.000 0.834 160 R HN 0.350 nan 8.270 nan 0.000 0.429 161 E N -0.532 119.591 120.200 -0.129 0.000 2.318 161 E HA -0.034 4.311 4.350 -0.008 0.000 0.193 161 E C 1.627 178.124 176.600 -0.171 0.000 0.998 161 E CA 0.703 57.033 56.400 -0.116 0.000 0.859 161 E CB 0.475 30.139 29.700 -0.061 0.000 0.812 161 E HN 0.112 nan 8.360 nan 0.000 0.492 162 V N 0.524 120.263 119.914 -0.291 0.000 2.599 162 V HA -0.092 4.023 4.120 -0.008 0.000 0.237 162 V C 2.203 178.026 176.094 -0.452 0.000 1.081 162 V CA 1.039 63.147 62.300 -0.319 0.000 1.107 162 V CB 0.259 31.916 31.823 -0.276 0.000 0.808 162 V HN 0.218 nan 8.190 nan 0.000 0.486 163 V N -2.621 116.827 119.914 -0.777 0.000 3.235 163 V HA 0.235 4.350 4.120 -0.008 0.000 0.259 163 V C 1.108 176.710 176.094 -0.821 0.000 1.133 163 V CA 0.433 62.185 62.300 -0.914 0.000 1.128 163 V CB -0.774 30.212 31.823 -1.394 0.000 0.757 163 V HN 0.642 nan 8.190 nan 0.000 0.469 164 K N -0.841 119.234 120.400 -0.541 0.000 3.117 164 K HA -0.236 4.079 4.320 -0.008 0.000 0.269 164 K C 0.379 176.911 176.600 -0.113 0.000 1.098 164 K CA 1.092 57.217 56.287 -0.270 0.000 0.785 164 K CB -2.024 30.373 32.500 -0.170 0.000 1.242 164 K HN 0.610 nan 8.250 nan 0.000 0.491 165 Y N 0.141 120.352 120.300 -0.148 0.000 2.519 165 Y HA 0.093 4.641 4.550 -0.003 0.000 0.287 165 Y C 1.139 176.994 175.900 -0.075 0.000 1.128 165 Y CA 0.410 58.445 58.100 -0.108 0.000 1.282 165 Y CB 0.354 38.739 38.460 -0.126 0.000 1.027 165 Y HN -0.015 nan 8.280 nan 0.000 0.551 166 K N 0.178 120.618 120.400 0.067 0.000 2.395 166 K HA 0.538 4.853 4.320 -0.008 0.000 0.247 166 K C -0.661 175.940 176.600 0.002 0.000 0.973 166 K CA -0.673 55.632 56.287 0.030 0.000 0.828 166 K CB 2.489 35.003 32.500 0.024 0.000 1.272 166 K HN -0.038 nan 8.250 nan 0.000 0.439 167 L N 0.000 121.225 121.223 0.003 0.000 2.949 167 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 167 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 167 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502