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 2pc6_1_D DATA FIRST_RESID 2 DATA SEQUENCE RHIISLLXEN EAGALSRVAG LFSARGYNIE SLSVAPTEDP TLSRXTLVTN DATA SEQUENCE GPDEIVEQIT KQLNKLIXVV KLIDLSSEGY VERELXLVKV RAVGKDREEX DATA SEQUENCE KRLADIFRGN IIDVTNELYT IELTGTRSKL DGFLQAVDCN LILEIARTGV DATA SEQUENCE SGLSRGERVL KL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.239 176.300 -0.102 0.000 0.893 2 R CA 0.000 56.104 56.100 0.007 0.000 0.921 2 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 3 H N 0.938 119.993 119.070 -0.025 0.000 2.759 3 H HA 0.650 5.205 4.556 -0.000 0.000 0.354 3 H C -1.004 174.275 175.328 -0.082 0.000 1.074 3 H CA -0.717 55.302 56.048 -0.049 0.000 1.226 3 H CB 2.153 31.895 29.762 -0.033 0.000 1.648 3 H HN 0.522 nan 8.280 nan 0.000 0.529 4 I N 5.156 125.681 120.570 -0.074 0.000 2.355 4 I HA 0.341 4.510 4.170 -0.000 0.000 0.288 4 I C 0.502 176.571 176.117 -0.079 0.000 0.999 4 I CA -0.530 60.687 61.300 -0.139 0.000 1.163 4 I CB 0.952 38.737 38.000 -0.357 0.000 1.316 4 I HN 0.451 nan 8.210 nan 0.000 0.454 5 I N 3.597 124.148 120.570 -0.031 0.000 2.389 5 I HA 0.400 4.570 4.170 -0.000 0.000 0.288 5 I C 0.249 176.357 176.117 -0.014 0.000 0.999 5 I CA -0.215 61.087 61.300 0.003 0.000 1.129 5 I CB 1.976 40.012 38.000 0.059 0.000 1.288 5 I HN 0.530 nan 8.210 nan 0.000 0.444 6 S N 7.147 122.840 115.700 -0.011 0.000 2.462 6 S HA 0.752 5.222 4.470 -0.000 0.000 0.294 6 S C -0.612 173.994 174.600 0.010 0.000 1.144 6 S CA -0.561 57.635 58.200 -0.007 0.000 1.088 6 S CB 1.083 64.277 63.200 -0.010 0.000 1.009 6 S HN 0.431 nan 8.310 nan 0.000 0.484 7 L N 1.624 122.854 121.223 0.012 0.000 2.431 7 L HA 0.850 5.190 4.340 -0.000 0.000 0.266 7 L C -0.414 176.464 176.870 0.014 0.000 0.978 7 L CA -0.930 53.922 54.840 0.019 0.000 0.822 7 L CB 1.184 43.263 42.059 0.033 0.000 1.310 7 L HN 0.450 nan 8.230 nan 0.000 0.409 11 N N 1.215 119.918 118.700 0.006 0.000 2.994 11 N HA 0.246 4.986 4.740 -0.000 0.000 0.306 11 N C -1.013 174.500 175.510 0.005 0.000 1.348 11 N CA 0.059 53.112 53.050 0.005 0.000 1.109 11 N CB 0.558 39.047 38.487 0.003 0.000 1.415 11 N HN 0.408 nan 8.380 nan 0.000 0.529 12 E N 0.159 120.363 120.200 0.006 0.000 2.220 12 E HA 0.362 4.712 4.350 -0.000 0.000 0.256 12 E C -0.764 175.841 176.600 0.007 0.000 0.881 12 E CA -0.641 55.762 56.400 0.006 0.000 0.766 12 E CB 1.231 30.934 29.700 0.006 0.000 1.187 12 E HN 0.233 nan 8.360 nan 0.000 0.419 13 A N 3.427 126.250 122.820 0.006 0.000 2.416 13 A HA 0.254 4.574 4.320 -0.000 0.000 0.252 13 A C 1.395 178.984 177.584 0.009 0.000 1.353 13 A CA 0.607 52.648 52.037 0.007 0.000 0.996 13 A CB -0.531 18.471 19.000 0.004 0.000 0.961 13 A HN 0.565 nan 8.150 nan 0.000 0.523 14 G N -0.784 108.022 108.800 0.010 0.000 2.494 14 G HA2 0.136 4.095 3.960 -0.000 0.000 0.216 14 G HA3 0.136 4.095 3.960 -0.000 0.000 0.216 14 G C 1.516 176.426 174.900 0.018 0.000 1.140 14 G CA 0.893 46.000 45.100 0.012 0.000 0.801 14 G HN 0.669 nan 8.290 nan 0.000 0.536 15 A N 0.291 123.123 122.820 0.019 0.000 1.898 15 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 15 A C 2.570 180.173 177.584 0.033 0.000 1.181 15 A CA 1.660 53.713 52.037 0.027 0.000 0.620 15 A CB -0.787 18.227 19.000 0.024 0.000 0.819 15 A HN 0.545 nan 8.150 nan 0.000 0.442 16 L N -0.475 120.761 121.223 0.022 0.000 2.012 16 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 16 L C 2.848 179.734 176.870 0.027 0.000 1.073 16 L CA 2.876 57.727 54.840 0.019 0.000 0.748 16 L CB -1.161 40.901 42.059 0.006 0.000 0.891 16 L HN 0.697 nan 8.230 nan 0.000 0.431 17 S N -1.545 114.168 115.700 0.023 0.000 2.356 17 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 17 S C 2.220 176.842 174.600 0.037 0.000 1.032 17 S CA 1.356 59.571 58.200 0.024 0.000 1.005 17 S CB -0.409 62.800 63.200 0.016 0.000 0.867 17 S HN 0.591 nan 8.310 nan 0.000 0.449 18 R N 0.489 121.012 120.500 0.038 0.000 2.073 18 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 18 R C 2.320 178.665 176.300 0.076 0.000 1.134 18 R CA 1.411 57.537 56.100 0.043 0.000 0.952 18 R CB -1.274 29.046 30.300 0.034 0.000 0.850 18 R HN 0.387 nan 8.270 nan 0.000 0.433 19 V N 1.179 121.152 119.914 0.098 0.000 2.252 19 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 19 V C 2.540 178.806 176.094 0.287 0.000 1.056 19 V CA 2.106 64.517 62.300 0.184 0.000 1.022 19 V CB -0.842 31.072 31.823 0.152 0.000 0.641 19 V HN 0.416 nan 8.190 nan 0.000 0.445 20 A N 0.022 122.941 122.820 0.165 0.000 1.978 20 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 20 A C 2.375 180.051 177.584 0.153 0.000 1.170 20 A CA 1.989 54.117 52.037 0.152 0.000 0.636 20 A CB -1.198 17.834 19.000 0.054 0.000 0.810 20 A HN 0.573 nan 8.150 nan 0.000 0.448 21 G N -0.503 108.356 108.800 0.098 0.000 2.480 21 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 21 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 21 G C 1.655 176.568 174.900 0.021 0.000 1.200 21 G CA 1.499 46.627 45.100 0.047 0.000 0.782 21 G HN 0.589 nan 8.290 nan 0.000 0.554 22 L N -0.142 121.093 121.223 0.019 0.000 1.987 22 L HA -0.171 4.169 4.340 -0.000 0.000 0.230 22 L C 2.810 179.588 176.870 -0.153 0.000 1.089 22 L CA 2.733 57.521 54.840 -0.085 0.000 0.802 22 L CB -1.312 40.669 42.059 -0.129 0.000 0.905 22 L HN 0.438 nan 8.230 nan 0.000 0.441 23 F N -0.138 119.771 119.950 -0.069 0.000 2.216 23 F HA -0.149 4.378 4.527 -0.001 0.000 0.300 23 F C 2.867 178.538 175.800 -0.215 0.000 1.085 23 F CA 1.790 59.723 58.000 -0.112 0.000 1.326 23 F CB -0.605 38.422 39.000 0.046 0.000 1.027 23 F HN 0.350 nan 8.300 nan 0.000 0.497 24 S N 0.031 115.753 115.700 0.038 0.000 2.335 24 S HA -0.110 4.359 4.470 -0.000 0.000 0.217 24 S C 2.340 176.876 174.600 -0.107 0.000 1.032 24 S CA 1.070 59.254 58.200 -0.027 0.000 0.985 24 S CB -0.623 62.579 63.200 0.003 0.000 0.896 24 S HN 0.239 nan 8.310 nan 0.000 0.445 25 A N 1.212 123.967 122.820 -0.109 0.000 1.972 25 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 25 A C 2.141 179.617 177.584 -0.180 0.000 1.169 25 A CA 1.285 53.254 52.037 -0.114 0.000 0.635 25 A CB -0.519 nan 19.000 nan 0.000 0.810 25 A HN 0.429 nan 8.150 nan 0.000 0.446 26 R N -1.320 118.988 120.500 -0.321 0.000 2.300 26 R HA 0.183 4.523 4.340 -0.000 0.000 0.199 26 R C 1.152 177.090 176.300 -0.604 0.000 0.920 26 R CA 0.104 55.927 56.100 -0.462 0.000 1.046 26 R CB -0.808 29.144 30.300 -0.581 0.000 0.984 26 R HN 0.841 nan 8.270 nan 0.000 0.493 27 G N 0.451 108.957 108.800 -0.491 0.000 2.182 27 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 27 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 27 G C -0.421 174.383 174.900 -0.159 0.000 1.042 27 G CA 0.367 45.306 45.100 -0.268 0.000 0.775 27 G HN 0.398 nan 8.290 nan 0.000 0.501 28 Y N -1.079 119.269 120.300 0.079 0.000 2.487 28 Y HA 0.729 5.279 4.550 0.000 0.000 0.337 28 Y C 0.369 176.384 175.900 0.192 0.000 1.076 28 Y CA -1.602 56.586 58.100 0.146 0.000 1.115 28 Y CB 1.116 39.699 38.460 0.204 0.000 1.235 28 Y HN 0.087 nan 8.280 nan 0.000 0.468 29 N N 0.742 119.603 118.700 0.267 0.000 2.487 29 N HA 0.529 5.269 4.740 -0.000 0.000 0.292 29 N C -0.677 174.893 175.510 0.101 0.000 1.108 29 N CA -0.394 52.745 53.050 0.148 0.000 0.956 29 N CB 1.204 39.741 38.487 0.083 0.000 1.176 29 N HN 0.818 nan 8.380 nan 0.000 0.484 30 I N 1.306 121.863 120.570 -0.022 0.000 2.421 30 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 30 I C 1.262 177.343 176.117 -0.061 0.000 1.089 30 I CA -0.206 61.014 61.300 -0.133 0.000 1.354 30 I CB -0.571 37.293 38.000 -0.227 0.000 1.413 30 I HN 0.853 nan 8.210 nan 0.000 0.513 31 E N 3.039 123.214 120.200 -0.042 0.000 2.031 31 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 31 E C 1.163 177.742 176.600 -0.034 0.000 0.994 31 E CA 1.923 58.311 56.400 -0.021 0.000 0.800 31 E CB 0.204 29.901 29.700 -0.006 0.000 0.752 31 E HN 1.031 nan 8.360 nan 0.000 0.447 32 S N -1.470 114.197 115.700 -0.054 0.000 2.776 32 S HA 0.601 5.070 4.470 -0.000 0.000 0.292 32 S C -1.419 173.132 174.600 -0.082 0.000 1.187 32 S CA -1.093 57.074 58.200 -0.056 0.000 0.834 32 S CB 2.141 65.319 63.200 -0.037 0.000 1.199 32 S HN 0.084 nan 8.310 nan 0.000 0.514 33 L N 0.822 122.005 121.223 -0.067 0.000 2.666 33 L HA 0.678 5.018 4.340 -0.000 0.000 0.259 33 L C -1.639 175.202 176.870 -0.050 0.000 0.919 33 L CA 0.132 54.927 54.840 -0.074 0.000 0.927 33 L CB 1.459 43.467 42.059 -0.085 0.000 1.423 33 L HN 0.987 nan 8.230 nan 0.000 0.426 34 S N 2.459 118.132 115.700 -0.045 0.000 2.541 34 S HA 0.872 5.341 4.470 -0.000 0.000 0.280 34 S C -1.384 173.200 174.600 -0.027 0.000 1.112 34 S CA -0.452 57.729 58.200 -0.031 0.000 0.925 34 S CB 2.628 65.813 63.200 -0.026 0.000 1.067 34 S HN 0.582 nan 8.310 nan 0.000 0.479 35 V N 2.166 122.068 119.914 -0.020 0.000 2.752 35 V HA 0.935 5.054 4.120 -0.000 0.000 0.302 35 V C -0.986 175.102 176.094 -0.010 0.000 1.133 35 V CA 0.008 62.300 62.300 -0.014 0.000 0.919 35 V CB 1.234 33.049 31.823 -0.014 0.000 1.026 35 V HN 1.209 nan 8.190 nan 0.000 0.429 36 A N 7.148 129.964 122.820 -0.007 0.000 2.568 36 A HA 1.080 5.400 4.320 -0.000 0.000 0.291 36 A C -3.300 174.283 177.584 -0.003 0.000 1.159 36 A CA -1.372 50.662 52.037 -0.005 0.000 0.679 36 A CB 2.170 21.167 19.000 -0.006 0.000 1.285 36 A HN 0.646 nan 8.150 nan 0.000 0.428 37 P HA 0.417 nan 4.420 nan 0.000 0.282 37 P C 0.017 177.317 177.300 0.001 0.000 1.249 37 P CA -0.035 63.065 63.100 -0.000 0.000 0.806 37 P CB 1.065 32.764 31.700 -0.000 0.000 0.984 38 T N -1.575 112.980 114.554 0.002 0.000 2.824 38 T HA 0.168 4.518 4.350 -0.000 0.000 0.277 38 T C 1.137 175.839 174.700 0.002 0.000 0.975 38 T CA -0.309 61.792 62.100 0.003 0.000 0.966 38 T CB 0.304 69.174 68.868 0.004 0.000 1.054 38 T HN 0.264 nan 8.240 nan 0.000 0.533 39 E N 0.335 120.537 120.200 0.003 0.000 2.147 39 E HA -0.117 4.233 4.350 -0.000 0.000 0.199 39 E C 0.552 177.154 176.600 0.003 0.000 1.005 39 E CA 1.492 57.894 56.400 0.003 0.000 0.810 39 E CB -0.543 29.159 29.700 0.003 0.000 0.736 39 E HN 0.854 nan 8.360 nan 0.000 0.460 40 D N 0.609 121.011 120.400 0.003 0.000 2.352 40 D HA 0.065 4.705 4.640 -0.000 0.000 0.245 40 D C -1.914 174.388 176.300 0.003 0.000 1.224 40 D CA -2.157 51.845 54.000 0.003 0.000 0.879 40 D CB 1.052 41.855 40.800 0.004 0.000 1.057 40 D HN -0.182 nan 8.370 nan 0.000 0.491 41 P HA -0.042 nan 4.420 nan 0.000 0.237 41 P C 1.041 178.343 177.300 0.003 0.000 1.178 41 P CA 0.471 63.573 63.100 0.002 0.000 0.766 41 P CB 0.316 32.017 31.700 0.002 0.000 0.876 42 T N -1.608 112.947 114.554 0.003 0.000 3.085 42 T HA 0.147 4.497 4.350 -0.000 0.000 0.263 42 T C 0.712 175.415 174.700 0.004 0.000 1.127 42 T CA 0.593 62.695 62.100 0.003 0.000 1.103 42 T CB -0.648 68.222 68.868 0.004 0.000 0.921 42 T HN -0.096 nan 8.240 nan 0.000 0.510 43 L N -0.342 120.883 121.223 0.004 0.000 2.388 43 L HA 0.888 5.228 4.340 -0.000 0.000 0.264 43 L C -0.037 176.836 176.870 0.004 0.000 0.998 43 L CA -0.986 53.857 54.840 0.005 0.000 0.817 43 L CB 1.879 43.941 42.059 0.006 0.000 1.338 43 L HN 0.045 nan 8.230 nan 0.000 0.414 44 S N -0.058 115.645 115.700 0.004 0.000 2.532 44 S HA 0.866 5.336 4.470 -0.000 0.000 0.301 44 S C -0.090 174.512 174.600 0.003 0.000 1.083 44 S CA -0.539 57.663 58.200 0.003 0.000 1.025 44 S CB 1.922 65.123 63.200 0.002 0.000 1.056 44 S HN 1.016 nan 8.310 nan 0.000 0.494 48 L N 1.104 122.284 121.223 -0.072 0.000 2.445 48 L HA 1.033 5.373 4.340 -0.000 0.000 0.262 48 L C -1.263 175.556 176.870 -0.085 0.000 0.974 48 L CA -0.996 53.779 54.840 -0.108 0.000 0.822 48 L CB 1.897 43.840 42.059 -0.194 0.000 1.339 48 L HN 0.559 nan 8.230 nan 0.000 0.409 49 V N 2.409 122.272 119.914 -0.084 0.000 2.495 49 V HA 0.910 5.029 4.120 -0.000 0.000 0.298 49 V C -0.528 175.553 176.094 -0.021 0.000 1.031 49 V CA 0.692 62.966 62.300 -0.042 0.000 0.871 49 V CB 1.737 33.535 31.823 -0.041 0.000 0.988 49 V HN 1.231 nan 8.190 nan 0.000 0.432 50 T N 3.938 118.514 114.554 0.037 0.000 2.731 50 T HA 0.375 4.725 4.350 -0.000 0.000 0.300 50 T C 0.360 175.111 174.700 0.086 0.000 1.283 50 T CA -0.288 61.856 62.100 0.072 0.000 1.005 50 T CB 1.778 70.733 68.868 0.146 0.000 1.420 50 T HN 0.731 nan 8.240 nan 0.000 0.503 51 N N -0.002 118.742 118.700 0.074 0.000 2.085 51 N HA 0.172 4.911 4.740 -0.000 0.000 0.191 51 N C 1.151 176.703 175.510 0.070 0.000 1.058 51 N CA 1.669 54.759 53.050 0.067 0.000 0.849 51 N CB -0.333 38.196 38.487 0.069 0.000 1.038 51 N HN 0.748 nan 8.380 nan 0.000 0.434 52 G N -0.331 108.506 108.800 0.061 0.000 3.364 52 G HA2 0.239 4.199 3.960 -0.000 0.000 0.137 52 G HA3 0.239 4.199 3.960 -0.000 0.000 0.137 52 G C -2.418 172.516 174.900 0.057 0.000 1.298 52 G CA 0.394 45.536 45.100 0.070 0.000 1.341 52 G HN 0.456 nan 8.290 nan 0.000 0.718 53 P HA 0.495 nan 4.420 nan 0.000 0.276 53 P C -0.439 176.840 177.300 -0.035 0.000 1.264 53 P CA 0.445 63.548 63.100 0.005 0.000 0.769 53 P CB -0.012 31.690 31.700 0.002 0.000 0.840 54 D N 1.799 122.187 120.400 -0.020 0.000 2.273 54 D HA 0.360 5.000 4.640 -0.000 0.000 0.247 54 D C 1.800 178.053 176.300 -0.078 0.000 1.313 54 D CA 1.303 55.259 54.000 -0.073 0.000 0.974 54 D CB 0.035 40.825 40.800 -0.015 0.000 1.157 54 D HN 0.675 nan 8.370 nan 0.000 0.533 55 E N -1.910 118.237 120.200 -0.088 0.000 4.724 55 E HA -0.371 3.979 4.350 -0.000 0.000 0.169 55 E C 1.863 178.401 176.600 -0.103 0.000 1.223 55 E CA 3.113 59.469 56.400 -0.075 0.000 2.386 55 E CB -2.298 27.376 29.700 -0.044 0.000 1.790 55 E HN 0.837 nan 8.360 nan 0.000 0.449 56 I N 1.248 121.745 120.570 -0.121 0.000 2.361 56 I HA 0.418 4.587 4.170 -0.000 0.000 0.251 56 I C 3.481 179.428 176.117 -0.283 0.000 1.133 56 I CA 3.596 64.785 61.300 -0.184 0.000 1.413 56 I CB -1.754 36.133 38.000 -0.189 0.000 1.073 56 I HN 1.779 nan 8.210 nan 0.000 0.424 57 V N 0.567 120.316 119.914 -0.275 0.000 2.358 57 V HA -0.103 4.016 4.120 -0.000 0.000 0.246 57 V C 2.528 178.465 176.094 -0.261 0.000 1.047 57 V CA 3.693 65.780 62.300 -0.355 0.000 1.035 57 V CB -1.451 nan 31.823 nan 0.000 0.658 57 V HN 0.721 nan 8.190 nan 0.000 0.452 58 E N -0.263 119.826 120.200 -0.186 0.000 2.015 58 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 58 E C 2.341 178.877 176.600 -0.106 0.000 0.991 58 E CA 3.052 59.380 56.400 -0.119 0.000 0.802 58 E CB -1.328 28.323 29.700 -0.080 0.000 0.759 58 E HN 1.134 nan 8.360 nan 0.000 0.447 59 Q N -0.298 119.439 119.800 -0.104 0.000 2.173 59 Q HA -0.024 4.316 4.340 -0.000 0.000 0.208 59 Q C 2.665 178.606 176.000 -0.098 0.000 0.989 59 Q CA 3.950 59.703 55.803 -0.082 0.000 0.872 59 Q CB -1.761 26.938 28.738 -0.064 0.000 0.909 59 Q HN 1.416 nan 8.270 nan 0.000 0.420 60 I N -0.484 119.980 120.570 -0.177 0.000 2.133 60 I HA -0.182 3.988 4.170 -0.000 0.000 0.238 60 I C 2.806 178.846 176.117 -0.127 0.000 1.074 60 I CA 2.722 63.897 61.300 -0.208 0.000 1.342 60 I CB -1.665 36.123 38.000 -0.353 0.000 1.053 60 I HN 0.535 nan 8.210 nan 0.000 0.404 61 T N 0.555 115.045 114.554 -0.106 0.000 2.665 61 T HA -0.215 4.134 4.350 -0.000 0.000 0.268 61 T C 2.459 177.135 174.700 -0.040 0.000 1.035 61 T CA 3.235 65.302 62.100 -0.055 0.000 1.151 61 T CB -0.651 68.184 68.868 -0.055 0.000 0.862 61 T HN 0.917 nan 8.240 nan 0.000 0.438 62 K N 0.966 121.337 120.400 -0.048 0.000 2.020 62 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 62 K C 2.497 179.080 176.600 -0.030 0.000 1.050 62 K CA 2.407 58.673 56.287 -0.034 0.000 0.929 62 K CB -1.745 30.734 32.500 -0.035 0.000 0.714 62 K HN 0.651 nan 8.250 nan 0.000 0.443 63 Q N 0.422 120.198 119.800 -0.041 0.000 2.050 63 Q HA 0.100 4.439 4.340 -0.000 0.000 0.202 63 Q C 2.450 178.433 176.000 -0.029 0.000 0.980 63 Q CA 1.694 57.474 55.803 -0.039 0.000 0.840 63 Q CB -0.760 27.946 28.738 -0.054 0.000 0.898 63 Q HN 0.625 nan 8.270 nan 0.000 0.424 64 L N 1.028 122.232 121.223 -0.031 0.000 2.351 64 L HA -0.193 4.147 4.340 -0.000 0.000 0.220 64 L C 2.011 178.891 176.870 0.017 0.000 1.127 64 L CA 0.942 55.788 54.840 0.008 0.000 0.786 64 L CB -0.180 41.903 42.059 0.040 0.000 0.914 64 L HN 0.504 nan 8.230 nan 0.000 0.443 65 N N -0.033 118.670 118.700 0.004 0.000 2.457 65 N HA -0.112 4.628 4.740 -0.000 0.000 0.180 65 N C 1.979 177.493 175.510 0.005 0.000 1.050 65 N CA 1.204 54.258 53.050 0.007 0.000 0.906 65 N CB 0.129 38.617 38.487 0.002 0.000 0.968 65 N HN 0.391 nan 8.380 nan 0.000 0.445 66 K N 0.897 121.298 120.400 0.001 0.000 2.296 66 K HA 0.214 4.533 4.320 -0.000 0.000 0.200 66 K C 1.208 177.811 176.600 0.004 0.000 1.048 66 K CA 0.855 57.142 56.287 -0.000 0.000 0.966 66 K CB -1.308 31.189 32.500 -0.006 0.000 0.754 66 K HN 0.231 nan 8.250 nan 0.000 0.466 67 L N 0.384 121.613 121.223 0.010 0.000 2.439 67 L HA 0.750 5.089 4.340 -0.000 0.000 0.269 67 L C 0.948 177.826 176.870 0.013 0.000 1.179 67 L CA 0.032 54.880 54.840 0.014 0.000 0.828 67 L CB -0.378 41.694 42.059 0.023 0.000 1.106 67 L HN 0.828 nan 8.230 nan 0.000 0.467 71 V N 2.007 121.930 119.914 0.015 0.000 2.403 71 V HA 0.300 4.420 4.120 -0.000 0.000 0.228 71 V C 0.877 176.979 176.094 0.013 0.000 1.082 71 V CA 0.748 63.056 62.300 0.013 0.000 1.073 71 V CB 0.054 31.883 31.823 0.011 0.000 0.696 71 V HN 0.684 nan 8.190 nan 0.000 0.485 72 K N 1.329 121.737 120.400 0.014 0.000 2.203 72 K HA 0.612 4.932 4.320 -0.000 0.000 0.251 72 K C -1.302 175.309 176.600 0.018 0.000 0.944 72 K CA -0.631 55.665 56.287 0.015 0.000 0.829 72 K CB 2.247 34.755 32.500 0.014 0.000 1.125 72 K HN 0.263 nan 8.250 nan 0.000 0.430 73 L N 0.794 122.029 121.223 0.020 0.000 2.346 73 L HA 0.666 5.006 4.340 -0.000 0.000 0.276 73 L C -0.753 176.130 176.870 0.021 0.000 1.006 73 L CA -0.645 54.209 54.840 0.023 0.000 0.817 73 L CB 1.629 43.705 42.059 0.029 0.000 1.272 73 L HN 0.482 nan 8.230 nan 0.000 0.421 74 I N 2.534 123.117 120.570 0.021 0.000 2.689 74 I HA 0.534 4.704 4.170 -0.000 0.000 0.299 74 I C -1.094 175.037 176.117 0.024 0.000 1.059 74 I CA -0.419 60.895 61.300 0.023 0.000 1.055 74 I CB 1.886 39.900 38.000 0.022 0.000 1.243 74 I HN 0.970 nan 8.210 nan 0.000 0.425 75 D N 5.059 125.480 120.400 0.036 0.000 2.505 75 D HA 0.287 4.927 4.640 -0.000 0.000 0.242 75 D C 1.066 177.387 176.300 0.036 0.000 1.136 75 D CA -0.325 53.709 54.000 0.056 0.000 0.954 75 D CB 0.637 41.492 40.800 0.093 0.000 1.002 75 D HN 0.372 nan 8.370 nan 0.000 0.512 76 L N 1.982 123.188 121.223 -0.029 0.000 2.123 76 L HA -0.230 4.110 4.340 -0.000 0.000 0.217 76 L C 2.157 179.018 176.870 -0.014 0.000 1.081 76 L CA 1.636 56.441 54.840 -0.060 0.000 0.772 76 L CB -0.983 40.941 42.059 -0.225 0.000 0.890 76 L HN 0.366 nan 8.230 nan 0.000 0.437 77 S N -1.095 114.547 115.700 -0.097 0.000 2.469 77 S HA -0.143 4.327 4.470 -0.000 0.000 0.238 77 S C 2.022 176.665 174.600 0.071 0.000 0.998 77 S CA 1.064 59.251 58.200 -0.023 0.000 0.957 77 S CB -0.320 62.729 63.200 -0.252 0.000 0.764 77 S HN 0.743 nan 8.310 nan 0.000 0.514 78 S N 0.107 115.853 115.700 0.077 0.000 2.453 78 S HA 0.071 4.540 4.470 -0.000 0.000 0.231 78 S C 0.522 175.167 174.600 0.075 0.000 1.005 78 S CA 0.449 58.695 58.200 0.077 0.000 0.949 78 S CB 0.064 63.310 63.200 0.077 0.000 0.774 78 S HN 0.299 nan 8.310 nan 0.000 0.510 79 E N 0.271 120.530 120.200 0.099 0.000 2.393 79 E HA 0.666 5.016 4.350 -0.000 0.000 0.265 79 E C 0.089 176.762 176.600 0.120 0.000 0.941 79 E CA -0.347 56.104 56.400 0.086 0.000 0.801 79 E CB 1.009 30.750 29.700 0.070 0.000 1.313 79 E HN 0.257 nan 8.360 nan 0.000 0.435 80 G N 0.487 109.313 108.800 0.044 0.000 2.287 80 G HA2 0.284 4.244 3.960 -0.000 0.000 0.235 80 G HA3 0.284 4.244 3.960 -0.000 0.000 0.235 80 G C -0.893 174.035 174.900 0.048 0.000 1.258 80 G CA 0.676 45.757 45.100 -0.031 0.000 0.884 80 G HN 0.402 nan 8.290 nan 0.000 0.518 81 Y N -0.739 119.556 120.300 -0.008 0.000 2.625 81 Y HA 0.688 5.238 4.550 -0.000 0.000 0.338 81 Y C -0.457 175.439 175.900 -0.006 0.000 1.123 81 Y CA -1.798 56.299 58.100 -0.006 0.000 1.046 81 Y CB 1.017 39.473 38.460 -0.006 0.000 1.299 81 Y HN 0.735 nan 8.280 nan 0.000 0.464 82 V N -0.244 119.774 119.914 0.173 0.000 2.769 82 V HA 0.950 5.070 4.120 -0.000 0.000 0.312 82 V C -1.092 175.182 176.094 0.301 0.000 1.058 82 V CA -0.820 61.562 62.300 0.135 0.000 0.952 82 V CB 1.271 33.128 31.823 0.057 0.000 1.019 82 V HN 1.020 nan 8.190 nan 0.000 0.445 83 E N 2.294 122.633 120.200 0.230 0.000 2.321 83 E HA 0.784 5.133 4.350 -0.000 0.000 0.278 83 E C -1.221 175.437 176.600 0.096 0.000 0.902 83 E CA -0.944 55.560 56.400 0.173 0.000 0.758 83 E CB 2.240 32.069 29.700 0.215 0.000 1.213 83 E HN 0.578 nan 8.360 nan 0.000 0.426 84 R N 1.421 121.956 120.500 0.058 0.000 2.837 84 R HA 0.620 4.959 4.340 -0.000 0.000 0.271 84 R C -1.062 175.250 176.300 0.020 0.000 0.993 84 R CA -0.917 55.204 56.100 0.036 0.000 0.931 84 R CB 2.034 32.349 30.300 0.025 0.000 1.206 84 R HN 0.880 nan 8.270 nan 0.000 0.474 85 E N 1.340 121.547 120.200 0.011 0.000 2.314 85 E HA 0.399 4.748 4.350 -0.000 0.000 0.272 85 E C -1.287 175.303 176.600 -0.017 0.000 0.884 85 E CA -0.637 55.761 56.400 -0.003 0.000 0.753 85 E CB 2.378 32.077 29.700 -0.002 0.000 1.213 85 E HN 0.405 nan 8.360 nan 0.000 0.432 89 V N 2.960 122.850 119.914 -0.041 0.000 2.444 89 V HA 0.506 4.626 4.120 -0.000 0.000 0.294 89 V C 0.093 176.220 176.094 0.054 0.000 1.022 89 V CA -0.905 61.406 62.300 0.018 0.000 0.850 89 V CB 2.036 33.898 31.823 0.064 0.000 0.992 89 V HN 0.664 nan 8.190 nan 0.000 0.426 90 K N 4.827 125.259 120.400 0.054 0.000 2.267 90 K HA 0.606 4.926 4.320 -0.000 0.000 0.282 90 K C -0.610 176.032 176.600 0.070 0.000 1.078 90 K CA -0.408 55.917 56.287 0.063 0.000 0.903 90 K CB 1.316 33.839 32.500 0.039 0.000 1.111 90 K HN 0.654 nan 8.250 nan 0.000 0.475 91 V N 1.801 121.772 119.914 0.095 0.000 2.547 91 V HA 0.547 4.667 4.120 -0.000 0.000 0.299 91 V C -0.362 175.738 176.094 0.011 0.000 1.040 91 V CA -1.208 61.135 62.300 0.071 0.000 0.913 91 V CB 1.368 33.262 31.823 0.119 0.000 0.992 91 V HN 0.752 nan 8.190 nan 0.000 0.449 92 R N 3.698 124.190 120.500 -0.014 0.000 2.421 92 R HA 0.600 4.939 4.340 -0.000 0.000 0.305 92 R C -0.083 176.161 176.300 -0.093 0.000 1.039 92 R CA 0.760 56.829 56.100 -0.052 0.000 1.003 92 R CB 0.103 30.381 30.300 -0.036 0.000 0.959 92 R HN 1.303 nan 8.270 nan 0.000 0.427 93 A N 5.283 127.998 122.820 -0.175 0.000 2.702 93 A HA 0.495 4.815 4.320 -0.000 0.000 0.305 93 A C -1.180 176.268 177.584 -0.227 0.000 1.213 93 A CA -0.445 51.437 52.037 -0.258 0.000 0.745 93 A CB 0.494 19.137 19.000 -0.594 0.000 1.161 93 A HN 0.638 nan 8.150 nan 0.000 0.445 94 V N -0.048 119.791 119.914 -0.126 0.000 2.914 94 V HA 0.991 5.111 4.120 -0.000 0.000 0.314 94 V C 0.844 176.906 176.094 -0.054 0.000 1.084 94 V CA 0.041 62.288 62.300 -0.088 0.000 0.963 94 V CB 0.758 32.544 31.823 -0.062 0.000 1.025 94 V HN 2.428 nan 8.190 nan 0.000 0.432 95 G N 3.019 111.797 108.800 -0.037 0.000 2.614 95 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.303 95 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.303 95 G C 0.980 175.875 174.900 -0.008 0.000 1.270 95 G CA 2.118 47.207 45.100 -0.018 0.000 0.988 95 G HN 2.225 nan 8.290 nan 0.000 0.551 96 K N 0.211 120.610 120.400 -0.002 0.000 2.362 96 K HA 0.025 4.345 4.320 -0.000 0.000 0.200 96 K C 1.877 178.486 176.600 0.016 0.000 1.046 96 K CA 2.197 58.489 56.287 0.009 0.000 0.952 96 K CB -0.559 31.945 32.500 0.008 0.000 0.753 96 K HN 0.594 nan 8.250 nan 0.000 0.466 97 D N 0.864 121.266 120.400 0.003 0.000 2.269 97 D HA 0.009 4.649 4.640 -0.000 0.000 0.208 97 D C 2.016 178.337 176.300 0.034 0.000 0.963 97 D CA 0.700 54.706 54.000 0.010 0.000 0.864 97 D CB -0.177 40.614 40.800 -0.015 0.000 0.936 97 D HN 0.429 nan 8.370 nan 0.000 0.505 98 R N 0.483 120.992 120.500 0.015 0.000 2.081 98 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 98 R C 2.105 178.522 176.300 0.194 0.000 1.131 98 R CA 1.072 57.210 56.100 0.063 0.000 0.960 98 R CB 0.048 30.352 30.300 0.006 0.000 0.856 98 R HN 0.006 nan 8.270 nan 0.000 0.436 99 E N 1.111 121.381 120.200 0.116 0.000 2.072 99 E HA -0.115 4.234 4.350 -0.000 0.000 0.190 99 E C 0.455 177.119 176.600 0.108 0.000 0.982 99 E CA 0.879 57.343 56.400 0.106 0.000 0.803 99 E CB -0.055 29.684 29.700 0.065 0.000 0.755 99 E HN 0.115 nan 8.360 nan 0.000 0.453 103 R N 1.090 121.646 120.500 0.093 0.000 2.091 103 R HA 0.020 4.359 4.340 -0.000 0.000 0.238 103 R C 1.996 178.379 176.300 0.139 0.000 1.136 103 R CA 1.814 57.967 56.100 0.089 0.000 0.959 103 R CB -0.352 29.993 30.300 0.074 0.000 0.856 103 R HN 0.223 nan 8.270 nan 0.000 0.437 104 L N -0.071 121.259 121.223 0.179 0.000 2.017 104 L HA -0.196 4.143 4.340 -0.000 0.000 0.208 104 L C 2.643 179.790 176.870 0.463 0.000 1.073 104 L CA 1.415 56.438 54.840 0.305 0.000 0.745 104 L CB -0.639 41.520 42.059 0.167 0.000 0.894 104 L HN 0.272 nan 8.230 nan 0.000 0.432 105 A N 0.050 123.067 122.820 0.329 0.000 1.883 105 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 105 A C 1.858 179.548 177.584 0.176 0.000 1.186 105 A CA 2.157 54.333 52.037 0.233 0.000 0.624 105 A CB -0.573 18.465 19.000 0.063 0.000 0.822 105 A HN 0.438 nan 8.150 nan 0.000 0.444 106 D N 0.066 120.538 120.400 0.119 0.000 2.097 106 D HA -0.119 4.520 4.640 -0.000 0.000 0.197 106 D C 1.895 178.242 176.300 0.079 0.000 0.984 106 D CA 1.289 55.333 54.000 0.072 0.000 0.826 106 D CB -0.522 40.301 40.800 0.038 0.000 0.973 106 D HN 0.520 nan 8.370 nan 0.000 0.460 107 I N 0.043 120.673 120.570 0.099 0.000 2.194 107 I HA -0.285 3.885 4.170 -0.000 0.000 0.246 107 I C 1.792 177.859 176.117 -0.083 0.000 1.093 107 I CA 1.157 62.453 61.300 -0.008 0.000 1.355 107 I CB -0.220 37.770 38.000 -0.017 0.000 1.046 107 I HN -0.107 nan 8.210 nan 0.000 0.413 108 F N 0.357 120.365 119.950 0.097 0.000 2.797 108 F HA 0.174 4.701 4.527 -0.000 0.000 0.302 108 F C 1.062 176.875 175.800 0.021 0.000 1.130 108 F CA 0.117 58.170 58.000 0.089 0.000 1.387 108 F CB -0.116 38.996 39.000 0.186 0.000 1.107 108 F HN -0.072 nan 8.300 nan 0.000 0.577 109 R N -0.226 120.356 120.500 0.136 0.000 3.651 109 R HA -0.162 4.177 4.340 -0.000 0.000 0.292 109 R C 0.754 177.078 176.300 0.040 0.000 1.161 109 R CA 0.254 56.392 56.100 0.062 0.000 0.787 109 R CB -2.181 28.138 30.300 0.032 0.000 1.249 109 R HN 0.425 nan 8.270 nan 0.000 0.476 110 G N -0.060 108.763 108.800 0.039 0.000 2.588 110 G HA2 0.419 4.379 3.960 -0.000 0.000 0.281 110 G HA3 0.419 4.379 3.960 -0.000 0.000 0.281 110 G C -0.205 174.669 174.900 -0.043 0.000 1.236 110 G CA -0.518 44.556 45.100 -0.043 0.000 0.969 110 G HN 0.143 nan 8.290 nan 0.000 0.504 111 N N -0.827 117.832 118.700 -0.067 0.000 2.258 111 N HA 0.321 5.061 4.740 -0.000 0.000 0.299 111 N C -0.845 174.615 175.510 -0.084 0.000 1.047 111 N CA -0.452 52.559 53.050 -0.066 0.000 0.814 111 N CB 2.523 40.979 38.487 -0.050 0.000 1.413 111 N HN 0.278 nan 8.380 nan 0.000 0.478 112 I N 2.409 122.912 120.570 -0.111 0.000 2.416 112 I HA 0.180 4.350 4.170 -0.000 0.000 0.288 112 I C 1.567 177.646 176.117 -0.062 0.000 1.051 112 I CA -0.112 61.113 61.300 -0.124 0.000 1.375 112 I CB 0.596 38.426 38.000 -0.284 0.000 1.407 112 I HN 0.595 nan 8.210 nan 0.000 0.516 113 I N 0.813 121.368 120.570 -0.026 0.000 4.240 113 I HA 0.493 4.663 4.170 -0.000 0.000 0.331 113 I C -0.413 175.712 176.117 0.014 0.000 1.381 113 I CA 0.004 61.297 61.300 -0.010 0.000 1.136 113 I CB 0.623 38.614 38.000 -0.016 0.000 1.137 113 I HN 0.373 nan 8.210 nan 0.000 0.411 114 D N 1.001 121.424 120.400 0.040 0.000 2.927 114 D HA 0.570 5.210 4.640 -0.000 0.000 0.219 114 D C -1.523 174.851 176.300 0.122 0.000 1.248 114 D CA -0.291 53.746 54.000 0.062 0.000 0.861 114 D CB 3.389 44.219 40.800 0.051 0.000 1.677 114 D HN -0.022 nan 8.370 nan 0.000 0.511 115 V N 2.821 122.807 119.914 0.120 0.000 2.817 115 V HA 0.843 4.963 4.120 -0.000 0.000 0.303 115 V C -0.881 175.274 176.094 0.101 0.000 1.151 115 V CA 0.212 62.625 62.300 0.187 0.000 0.929 115 V CB 1.695 33.663 31.823 0.242 0.000 1.030 115 V HN 0.822 nan 8.190 nan 0.000 0.427 116 T N 2.193 116.785 114.554 0.062 0.000 2.773 116 T HA 0.389 4.739 4.350 -0.000 0.000 0.278 116 T C 0.899 175.591 174.700 -0.013 0.000 1.011 116 T CA -0.018 62.094 62.100 0.020 0.000 1.014 116 T CB 1.328 70.194 68.868 -0.002 0.000 1.293 116 T HN 1.016 nan 8.240 nan 0.000 0.554 117 N N -0.374 118.314 118.700 -0.020 0.000 2.519 117 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 117 N C 0.938 176.396 175.510 -0.087 0.000 1.062 117 N CA 1.075 54.101 53.050 -0.039 0.000 0.910 117 N CB -0.192 38.282 38.487 -0.022 0.000 0.958 117 N HN 0.801 nan 8.380 nan 0.000 0.445 118 E N -1.284 118.853 120.200 -0.105 0.000 2.676 118 E HA 0.244 4.593 4.350 -0.000 0.000 0.225 118 E C -0.780 175.717 176.600 -0.172 0.000 0.944 118 E CA -0.298 56.026 56.400 -0.127 0.000 1.156 118 E CB 0.625 30.281 29.700 -0.074 0.000 1.117 118 E HN 0.390 nan 8.360 nan 0.000 0.523 119 L N -2.641 118.460 121.223 -0.204 0.000 2.540 119 L HA 0.610 4.950 4.340 -0.000 0.000 0.256 119 L C -1.642 175.130 176.870 -0.163 0.000 1.001 119 L CA -1.197 53.534 54.840 -0.181 0.000 0.843 119 L CB 0.789 42.818 42.059 -0.051 0.000 1.436 119 L HN -0.280 nan 8.230 nan 0.000 0.410 120 Y N -0.949 119.364 120.300 0.022 0.000 2.536 120 Y HA 0.810 5.360 4.550 -0.000 0.000 0.347 120 Y C -0.230 175.682 175.900 0.021 0.000 1.000 120 Y CA -1.147 56.967 58.100 0.024 0.000 1.051 120 Y CB 2.693 41.174 38.460 0.036 0.000 1.259 120 Y HN 0.695 nan 8.280 nan 0.000 0.468 121 T N 4.177 118.843 114.554 0.187 0.000 2.770 121 T HA 0.619 4.969 4.350 -0.000 0.000 0.283 121 T C -0.334 174.397 174.700 0.051 0.000 0.988 121 T CA -0.409 61.748 62.100 0.095 0.000 0.957 121 T CB 0.255 69.153 68.868 0.051 0.000 0.930 121 T HN 0.320 nan 8.240 nan 0.000 0.443 122 I N 2.663 123.248 120.570 0.025 0.000 2.354 122 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 122 I C 0.508 176.556 176.117 -0.115 0.000 0.989 122 I CA -0.688 60.582 61.300 -0.050 0.000 1.188 122 I CB 1.430 39.403 38.000 -0.046 0.000 1.342 122 I HN 0.498 nan 8.210 nan 0.000 0.457 123 E N 7.536 127.666 120.200 -0.115 0.000 2.174 123 E HA 0.474 4.824 4.350 -0.000 0.000 0.282 123 E C -1.622 174.878 176.600 -0.168 0.000 0.992 123 E CA -0.497 55.830 56.400 -0.123 0.000 0.803 123 E CB 1.605 31.258 29.700 -0.077 0.000 1.090 123 E HN 0.511 nan 8.360 nan 0.000 0.396 124 L N 3.441 124.544 121.223 -0.199 0.000 2.431 124 L HA 0.470 4.810 4.340 -0.000 0.000 0.266 124 L C -1.128 175.665 176.870 -0.129 0.000 0.978 124 L CA -0.405 54.303 54.840 -0.219 0.000 0.822 124 L CB 2.518 44.312 42.059 -0.442 0.000 1.310 124 L HN 0.554 nan 8.230 nan 0.000 0.409 125 T N 2.387 116.898 114.554 -0.072 0.000 2.876 125 T HA 0.873 5.222 4.350 -0.000 0.000 0.289 125 T C -0.183 174.517 174.700 0.000 0.000 1.014 125 T CA -0.368 61.711 62.100 -0.034 0.000 0.986 125 T CB 2.027 70.881 68.868 -0.024 0.000 1.021 125 T HN 0.933 nan 8.240 nan 0.000 0.458 126 G N 1.194 110.001 108.800 0.012 0.000 2.325 126 G HA2 0.493 4.453 3.960 -0.000 0.000 0.295 126 G HA3 0.493 4.453 3.960 -0.000 0.000 0.295 126 G C -0.369 174.555 174.900 0.041 0.000 1.274 126 G CA -0.304 44.819 45.100 0.037 0.000 0.857 126 G HN 0.896 nan 8.290 nan 0.000 0.499 127 T N -2.073 112.513 114.554 0.054 0.000 2.855 127 T HA 0.458 4.808 4.350 -0.000 0.000 0.314 127 T C 2.020 176.757 174.700 0.062 0.000 1.077 127 T CA 1.520 63.657 62.100 0.062 0.000 1.095 127 T CB 0.880 69.786 68.868 0.063 0.000 0.987 127 T HN 1.808 nan 8.240 nan 0.000 0.546 128 R N 1.712 122.248 120.500 0.059 0.000 2.162 128 R HA -0.189 4.151 4.340 -0.000 0.000 0.245 128 R C 3.044 179.382 176.300 0.063 0.000 1.129 128 R CA 3.071 59.202 56.100 0.052 0.000 0.940 128 R CB -2.157 28.172 30.300 0.048 0.000 0.875 128 R HN 1.112 nan 8.270 nan 0.000 0.437 129 S N 0.339 116.082 115.700 0.071 0.000 2.399 129 S HA -0.191 4.278 4.470 -0.000 0.000 0.231 129 S C 2.206 176.879 174.600 0.122 0.000 1.022 129 S CA 1.836 60.086 58.200 0.083 0.000 0.983 129 S CB -0.175 63.068 63.200 0.071 0.000 0.803 129 S HN 0.735 nan 8.310 nan 0.000 0.480 130 K N 0.579 121.058 120.400 0.133 0.000 2.026 130 K HA 0.009 4.329 4.320 -0.000 0.000 0.208 130 K C 1.922 178.657 176.600 0.225 0.000 1.048 130 K CA 1.394 57.812 56.287 0.218 0.000 0.929 130 K CB -0.498 32.113 32.500 0.185 0.000 0.713 130 K HN 0.306 nan 8.250 nan 0.000 0.439 131 L N 1.664 122.955 121.223 0.113 0.000 2.056 131 L HA -0.139 4.200 4.340 -0.000 0.000 0.207 131 L C 1.805 178.719 176.870 0.073 0.000 1.078 131 L CA 1.769 56.639 54.840 0.050 0.000 0.749 131 L CB -0.819 41.245 42.059 0.008 0.000 0.901 131 L HN 0.265 nan 8.230 nan 0.000 0.433 132 D N -0.540 119.907 120.400 0.077 0.000 2.133 132 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 132 D C 2.180 178.528 176.300 0.081 0.000 0.997 132 D CA 1.464 55.506 54.000 0.070 0.000 0.840 132 D CB -0.427 40.411 40.800 0.063 0.000 0.947 132 D HN 0.381 nan 8.370 nan 0.000 0.452 133 G N -0.404 108.483 108.800 0.145 0.000 2.408 133 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 133 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 133 G C 1.498 176.461 174.900 0.105 0.000 1.150 133 G CA 0.169 45.393 45.100 0.207 0.000 0.776 133 G HN 0.256 nan 8.290 nan 0.000 0.542 134 F N 1.091 120.832 119.950 -0.348 0.000 2.134 134 F HA 0.017 4.544 4.527 -0.001 0.000 0.299 134 F C 2.388 177.973 175.800 -0.358 0.000 1.097 134 F CA 1.236 58.722 58.000 -0.856 0.000 1.264 134 F CB -0.053 38.364 39.000 -0.971 0.000 1.001 134 F HN 0.037 nan 8.300 nan 0.000 0.479 135 L N -0.415 120.780 121.223 -0.047 0.000 2.156 135 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 135 L C 2.326 179.131 176.870 -0.109 0.000 1.095 135 L CA 1.132 55.940 54.840 -0.054 0.000 0.770 135 L CB -0.682 41.399 42.059 0.037 0.000 0.914 135 L HN 0.174 nan 8.230 nan 0.000 0.439 136 Q N -0.498 119.261 119.800 -0.069 0.000 2.291 136 Q HA -0.103 4.237 4.340 -0.000 0.000 0.205 136 Q C 2.230 178.187 176.000 -0.071 0.000 0.970 136 Q CA 1.245 57.024 55.803 -0.041 0.000 0.876 136 Q CB -0.031 28.712 28.738 0.009 0.000 0.935 136 Q HN 0.538 nan 8.270 nan 0.000 0.455 137 A N -0.012 122.719 122.820 -0.149 0.000 1.984 137 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 137 A C 0.925 178.365 177.584 -0.240 0.000 1.173 137 A CA 0.041 51.981 52.037 -0.162 0.000 0.673 137 A CB 0.258 19.186 19.000 -0.120 0.000 0.830 137 A HN 0.117 nan 8.150 nan 0.000 0.453 138 V N 2.011 121.704 119.914 -0.369 0.000 2.686 138 V HA 0.112 4.232 4.120 -0.000 0.000 0.295 138 V C -0.446 175.562 176.094 -0.143 0.000 1.055 138 V CA -0.756 61.372 62.300 -0.287 0.000 1.050 138 V CB 0.725 32.354 31.823 -0.323 0.000 0.984 138 V HN 0.308 nan 8.190 nan 0.000 0.482 139 D N 2.177 122.520 120.400 -0.095 0.000 2.434 139 D HA 0.069 4.708 4.640 -0.000 0.000 0.252 139 D C 1.084 177.357 176.300 -0.045 0.000 1.185 139 D CA -0.043 53.923 54.000 -0.056 0.000 0.886 139 D CB 0.823 41.599 40.800 -0.040 0.000 1.148 139 D HN 0.669 nan 8.370 nan 0.000 0.483 140 C N 2.893 122.172 119.300 -0.036 0.000 2.369 140 C HA -0.242 4.218 4.460 -0.000 0.000 0.273 140 C C 2.295 177.276 174.990 -0.015 0.000 1.172 140 C CA 0.638 59.643 59.018 -0.022 0.000 1.791 140 C CB -0.691 27.039 27.740 -0.016 0.000 2.086 140 C HN 0.693 nan 8.230 nan 0.000 0.459 141 N N 0.547 119.238 118.700 -0.016 0.000 2.348 141 N HA -0.047 4.693 4.740 -0.000 0.000 0.185 141 N C 1.380 176.883 175.510 -0.012 0.000 1.019 141 N CA 1.045 54.087 53.050 -0.013 0.000 0.880 141 N CB -0.390 38.088 38.487 -0.014 0.000 0.965 141 N HN 0.574 nan 8.380 nan 0.000 0.437 142 L N 0.081 121.296 121.223 -0.014 0.000 2.509 142 L HA 0.190 4.530 4.340 -0.000 0.000 0.222 142 L C 0.358 177.230 176.870 0.003 0.000 1.123 142 L CA 0.002 54.835 54.840 -0.011 0.000 0.856 142 L CB 0.046 42.096 42.059 -0.015 0.000 0.985 142 L HN -0.036 nan 8.230 nan 0.000 0.456 143 I N 0.848 121.421 120.570 0.006 0.000 2.421 143 I HA -0.046 4.124 4.170 -0.000 0.000 0.291 143 I C 1.099 177.225 176.117 0.015 0.000 1.089 143 I CA 0.037 61.350 61.300 0.021 0.000 1.354 143 I CB 1.012 39.026 38.000 0.023 0.000 1.413 143 I HN 0.142 nan 8.210 nan 0.000 0.513 144 L N 6.078 127.312 121.223 0.018 0.000 2.127 144 L HA 0.083 4.423 4.340 -0.000 0.000 0.203 144 L C 0.647 177.524 176.870 0.013 0.000 1.080 144 L CA 0.850 55.697 54.840 0.011 0.000 0.768 144 L CB -0.218 41.846 42.059 0.010 0.000 0.924 144 L HN 0.689 nan 8.230 nan 0.000 0.444 145 E N -0.740 119.471 120.200 0.019 0.000 2.401 145 E HA 0.513 4.863 4.350 -0.000 0.000 0.280 145 E C -1.263 175.349 176.600 0.019 0.000 1.039 145 E CA -0.713 55.696 56.400 0.015 0.000 0.814 145 E CB 1.782 31.488 29.700 0.010 0.000 1.275 145 E HN -0.058 nan 8.360 nan 0.000 0.448 146 I N 0.854 121.432 120.570 0.014 0.000 2.545 146 I HA 0.662 4.832 4.170 -0.000 0.000 0.292 146 I C -1.024 175.093 176.117 0.001 0.000 1.040 146 I CA -0.952 60.355 61.300 0.011 0.000 1.068 146 I CB 2.068 40.077 38.000 0.016 0.000 1.251 146 I HN 0.744 nan 8.210 nan 0.000 0.424 147 A N 6.530 129.346 122.820 -0.007 0.000 2.335 147 A HA 0.795 5.114 4.320 -0.000 0.000 0.304 147 A C -0.695 176.878 177.584 -0.020 0.000 1.118 147 A CA -0.597 51.433 52.037 -0.011 0.000 0.757 147 A CB 1.191 20.184 19.000 -0.010 0.000 1.188 147 A HN 0.805 nan 8.150 nan 0.000 0.460 148 R N 1.808 122.297 120.500 -0.018 0.000 2.514 148 R HA 0.416 4.755 4.340 -0.000 0.000 0.296 148 R C 0.348 176.635 176.300 -0.021 0.000 1.012 148 R CA 0.220 56.306 56.100 -0.023 0.000 0.897 148 R CB 1.323 31.612 30.300 -0.019 0.000 1.184 148 R HN 0.686 nan 8.270 nan 0.000 0.440 149 T N 0.594 115.134 114.554 -0.023 0.000 3.160 149 T HA 0.239 4.589 4.350 -0.000 0.000 0.257 149 T C 0.944 175.632 174.700 -0.021 0.000 1.147 149 T CA 0.397 62.484 62.100 -0.021 0.000 1.064 149 T CB -0.248 68.608 68.868 -0.020 0.000 0.949 149 T HN 1.032 nan 8.240 nan 0.000 0.526 150 G N 0.855 109.642 108.800 -0.021 0.000 2.787 150 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.685 150 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.685 150 G C -0.347 174.541 174.900 -0.020 0.000 1.437 150 G CA -0.496 44.589 45.100 -0.024 0.000 0.872 150 G HN 1.455 nan 8.290 nan 0.000 0.566 151 V N -1.024 118.876 119.914 -0.022 0.000 2.644 151 V HA 0.932 5.051 4.120 -0.000 0.000 0.295 151 V C 0.552 176.635 176.094 -0.019 0.000 1.053 151 V CA 0.444 62.735 62.300 -0.015 0.000 0.987 151 V CB 1.593 33.409 31.823 -0.012 0.000 1.006 151 V HN 2.370 nan 8.190 nan 0.000 0.472 152 S N 3.038 118.734 115.700 -0.007 0.000 2.513 152 S HA 0.960 5.429 4.470 -0.000 0.000 0.299 152 S C -0.127 174.479 174.600 0.010 0.000 1.087 152 S CA -0.039 58.158 58.200 -0.005 0.000 1.012 152 S CB 1.430 64.629 63.200 -0.002 0.000 1.044 152 S HN 1.823 nan 8.310 nan 0.000 0.485 153 G N 0.977 109.780 108.800 0.005 0.000 2.642 153 G HA2 0.723 4.683 3.960 -0.000 0.000 0.293 153 G HA3 0.723 4.683 3.960 -0.000 0.000 0.293 153 G C -1.752 173.173 174.900 0.041 0.000 1.341 153 G CA -0.986 44.135 45.100 0.035 0.000 0.916 153 G HN 0.797 nan 8.290 nan 0.000 0.474 154 L N 0.357 121.629 121.223 0.082 0.000 2.445 154 L HA 0.398 4.737 4.340 -0.000 0.000 0.262 154 L C 0.229 177.167 176.870 0.113 0.000 0.974 154 L CA -0.944 53.938 54.840 0.071 0.000 0.822 154 L CB 2.407 44.498 42.059 0.052 0.000 1.339 154 L HN 0.521 nan 8.230 nan 0.000 0.409 155 S N 1.410 117.165 115.700 0.092 0.000 2.558 155 S HA 0.149 4.619 4.470 -0.000 0.000 0.291 155 S C 0.245 174.887 174.600 0.069 0.000 1.306 155 S CA -0.237 58.023 58.200 0.101 0.000 1.056 155 S CB 0.257 63.498 63.200 0.069 0.000 0.836 155 S HN 0.414 nan 8.310 nan 0.000 0.504 156 R N 1.559 122.093 120.500 0.056 0.000 2.590 156 R HA 0.399 4.739 4.340 -0.000 0.000 0.274 156 R C 1.244 177.555 176.300 0.018 0.000 1.061 156 R CA 0.933 57.045 56.100 0.019 0.000 1.081 156 R CB 0.044 30.339 30.300 -0.009 0.000 0.984 156 R HN 0.964 nan 8.270 nan 0.000 0.448 157 G N 1.869 110.676 108.800 0.011 0.000 2.499 157 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.232 157 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.232 157 G C 0.305 175.212 174.900 0.012 0.000 1.251 157 G CA -0.232 44.873 45.100 0.009 0.000 0.917 157 G HN 0.589 nan 8.290 nan 0.000 0.580 158 E N 0.662 120.868 120.200 0.011 0.000 2.385 158 E HA 0.008 4.357 4.350 -0.000 0.000 0.194 158 E C 1.640 178.248 176.600 0.015 0.000 1.013 158 E CA 0.010 56.417 56.400 0.011 0.000 0.866 158 E CB 0.119 29.824 29.700 0.009 0.000 0.832 158 E HN 0.464 nan 8.360 nan 0.000 0.500 159 R N 1.644 122.155 120.500 0.018 0.000 2.480 159 R HA 0.066 4.405 4.340 -0.000 0.000 0.303 159 R C -0.233 176.080 176.300 0.023 0.000 0.985 159 R CA 0.057 56.170 56.100 0.022 0.000 1.051 159 R CB 0.214 30.530 30.300 0.028 0.000 0.935 159 R HN -0.168 nan 8.270 nan 0.000 0.410 160 V N 3.044 122.970 119.914 0.020 0.000 2.914 160 V HA 0.265 4.385 4.120 -0.000 0.000 0.314 160 V C 0.599 176.703 176.094 0.018 0.000 1.084 160 V CA -1.057 61.255 62.300 0.019 0.000 0.963 160 V CB 1.645 33.477 31.823 0.015 0.000 1.025 160 V HN 0.717 nan 8.190 nan 0.000 0.432 161 L N 3.180 124.414 121.223 0.018 0.000 2.109 161 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 161 L C 2.574 179.452 176.870 0.014 0.000 1.086 161 L CA 2.341 57.191 54.840 0.016 0.000 0.760 161 L CB -0.843 41.225 42.059 0.015 0.000 0.910 161 L HN 0.962 nan 8.230 nan 0.000 0.437 162 K N -0.468 119.940 120.400 0.012 0.000 2.160 162 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 162 K C 0.844 177.450 176.600 0.010 0.000 1.047 162 K CA 1.797 58.090 56.287 0.010 0.000 0.930 162 K CB -1.162 31.343 32.500 0.009 0.000 0.720 162 K HN 0.316 nan 8.250 nan 0.000 0.450 163 L N 0.000 121.230 121.223 0.011 0.000 2.949 163 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 163 L CA 0.000 54.846 54.840 0.010 0.000 0.813 163 L CB 0.000 42.065 42.059 0.010 0.000 0.961 163 L HN 0.000 nan 8.230 nan 0.000 0.502