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 1qb9_1_A DATA FIRST_RESID 7 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.105 176.117 -0.020 0.000 1.063 7 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 7 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 8 V N 3.669 123.584 119.914 0.003 0.000 2.394 8 V HA 0.717 4.837 4.120 0.000 0.000 0.282 8 V C 1.157 177.258 176.094 0.011 0.000 1.031 8 V CA 0.285 62.584 62.300 -0.001 0.000 0.881 8 V CB 1.170 32.997 31.823 0.007 0.000 0.982 8 V HN 1.155 nan 8.190 nan 0.000 0.451 9 G N 3.388 112.189 108.800 0.001 0.000 2.160 9 G HA2 -0.148 3.812 3.960 0.000 0.000 0.251 9 G HA3 -0.148 3.812 3.960 0.000 0.000 0.251 9 G C 0.490 175.408 174.900 0.030 0.000 1.008 9 G CA 0.209 45.311 45.100 0.003 0.000 0.724 9 G HN 1.319 nan 8.290 nan 0.000 0.514 10 G N -0.778 108.040 108.800 0.030 0.000 2.531 10 G HA2 0.817 4.777 3.960 0.000 0.000 0.281 10 G HA3 0.817 4.777 3.960 0.000 0.000 0.281 10 G C -0.241 174.730 174.900 0.117 0.000 1.382 10 G CA -0.469 44.665 45.100 0.058 0.000 1.045 10 G HN 1.251 nan 8.290 nan 0.000 0.533 11 Y N -3.127 117.152 120.300 -0.036 0.000 2.602 11 Y HA 0.682 5.232 4.550 0.000 0.000 0.342 11 Y C -0.066 175.806 175.900 -0.048 0.000 1.029 11 Y CA -1.317 56.762 58.100 -0.036 0.000 1.080 11 Y CB 0.841 39.283 38.460 -0.031 0.000 1.284 11 Y HN 0.394 nan 8.280 nan 0.000 0.485 12 T N 1.758 116.340 114.554 0.046 0.000 2.799 12 T HA 0.083 4.433 4.350 0.000 0.000 0.296 12 T C 0.814 175.479 174.700 -0.058 0.000 0.947 12 T CA -0.410 61.658 62.100 -0.054 0.000 1.141 12 T CB 0.289 69.159 68.868 0.003 0.000 0.891 12 T HN 0.923 nan 8.240 nan 0.000 0.533 13 c N 2.578 121.043 118.600 -0.224 0.000 2.432 13 c HA 0.371 4.941 4.570 0.000 0.000 0.277 13 c C 1.693 175.772 174.090 -0.018 0.000 1.249 13 c CA 0.345 56.567 56.329 -0.178 0.000 1.725 13 c CB -1.660 40.695 42.510 -0.258 0.000 2.028 13 c HN 1.248 nan 8.230 nan 0.000 0.477 14 G N -0.760 108.016 108.800 -0.040 0.000 2.697 14 G HA2 0.443 4.403 3.960 0.000 0.000 0.684 14 G HA3 0.443 4.403 3.960 0.000 0.000 0.684 14 G C -0.493 174.395 174.900 -0.020 0.000 1.274 14 G CA -0.472 44.625 45.100 -0.004 0.000 0.806 14 G HN 1.111 nan 8.290 nan 0.000 0.644 15 A N 1.378 124.199 122.820 0.002 0.000 2.563 15 A HA 0.454 4.775 4.320 0.000 0.000 0.256 15 A C 1.298 178.881 177.584 -0.002 0.000 1.056 15 A CA 1.278 53.322 52.037 0.012 0.000 0.775 15 A CB -0.757 18.258 19.000 0.025 0.000 0.973 15 A HN 2.242 nan 8.150 nan 0.000 0.516 16 N N 1.618 120.313 118.700 -0.009 0.000 2.725 16 N HA -0.158 4.582 4.740 0.000 0.000 0.251 16 N C 0.490 175.967 175.510 -0.055 0.000 1.031 16 N CA 1.175 54.208 53.050 -0.028 0.000 0.720 16 N CB -1.510 36.975 38.487 -0.004 0.000 0.930 16 N HN 0.664 nan 8.380 nan 0.000 0.543 17 T N -1.230 113.275 114.554 -0.081 0.000 3.057 17 T HA 0.135 4.485 4.350 0.000 0.000 0.254 17 T C 0.645 175.263 174.700 -0.136 0.000 1.094 17 T CA 0.518 62.574 62.100 -0.074 0.000 1.088 17 T CB 0.622 69.462 68.868 -0.047 0.000 0.934 17 T HN 0.150 nan 8.240 nan 0.000 0.497 18 V N 4.008 123.770 119.914 -0.254 0.000 2.315 18 V HA 0.227 4.347 4.120 0.000 0.000 0.265 18 V C -1.747 173.993 176.094 -0.590 0.000 1.019 18 V CA -1.444 60.519 62.300 -0.561 0.000 0.824 18 V CB 1.541 33.036 31.823 -0.547 0.000 1.072 18 V HN 0.134 nan 8.190 nan 0.000 0.448 19 P HA -0.130 nan 4.420 nan 0.000 0.223 19 P C 1.088 178.321 177.300 -0.113 0.000 1.151 19 P CA 1.163 64.161 63.100 -0.170 0.000 0.787 19 P CB 0.079 31.758 31.700 -0.034 0.000 0.788 20 Y N -1.058 119.267 120.300 0.042 0.000 2.511 20 Y HA 0.330 4.880 4.550 0.000 0.000 0.279 20 Y C 1.187 177.126 175.900 0.065 0.000 1.157 20 Y CA -1.081 57.050 58.100 0.052 0.000 1.300 20 Y CB -1.509 36.978 38.460 0.044 0.000 1.052 20 Y HN -0.123 nan 8.280 nan 0.000 0.529 21 Q N 1.917 121.634 119.800 -0.139 0.000 2.297 21 Q HA 0.420 4.760 4.340 0.000 0.000 0.267 21 Q C -1.260 174.839 176.000 0.165 0.000 1.006 21 Q CA -0.109 55.708 55.803 0.023 0.000 0.896 21 Q CB 1.012 29.653 28.738 -0.162 0.000 1.186 21 Q HN 0.254 nan 8.270 nan 0.000 0.392 22 V N 3.490 123.537 119.914 0.223 0.000 2.769 22 V HA 0.565 4.685 4.120 0.000 0.000 0.312 22 V C -0.821 175.423 176.094 0.250 0.000 1.061 22 V CA -0.624 61.799 62.300 0.205 0.000 0.931 22 V CB 2.339 34.235 31.823 0.122 0.000 1.010 22 V HN 0.859 nan 8.190 nan 0.000 0.433 23 S N 4.963 120.729 115.700 0.110 0.000 2.451 23 S HA 0.669 5.139 4.470 0.000 0.000 0.301 23 S C -0.893 173.593 174.600 -0.191 0.000 1.116 23 S CA -0.632 57.554 58.200 -0.024 0.000 1.093 23 S CB 0.545 63.550 63.200 -0.325 0.000 1.017 23 S HN 0.536 nan 8.310 nan 0.000 0.482 24 L N 5.252 126.228 121.223 -0.411 0.000 2.275 24 L HA 0.528 4.868 4.340 0.000 0.000 0.288 24 L C 0.280 176.723 176.870 -0.712 0.000 1.046 24 L CA -0.710 53.763 54.840 -0.612 0.000 0.805 24 L CB 0.999 42.520 42.059 -0.897 0.000 1.193 24 L HN 0.630 nan 8.230 nan 0.000 0.426 25 N N 1.671 120.191 118.700 -0.299 0.000 2.258 25 N HA 0.312 5.052 4.740 0.000 0.000 0.299 25 N C -0.597 174.858 175.510 -0.092 0.000 1.047 25 N CA -0.306 52.621 53.050 -0.205 0.000 0.814 25 N CB 2.303 40.609 38.487 -0.302 0.000 1.413 25 N HN 0.570 nan 8.380 nan 0.000 0.478 26 S N 1.255 116.776 115.700 -0.299 0.000 2.617 26 S HA 0.446 4.917 4.470 0.000 0.000 0.237 26 S C 0.793 175.047 174.600 -0.576 0.000 1.142 26 S CA 0.143 58.084 58.200 -0.433 0.000 1.167 26 S CB -0.264 62.614 63.200 -0.537 0.000 1.068 26 S HN 0.973 nan 8.310 nan 0.000 0.470 27 G N 0.659 109.223 108.800 -0.394 0.000 2.184 27 G HA2 -0.096 3.864 3.960 0.000 0.000 0.206 27 G HA3 -0.096 3.864 3.960 0.000 0.000 0.206 27 G C -0.253 174.635 174.900 -0.020 0.000 0.995 27 G CA 0.231 45.232 45.100 -0.165 0.000 0.651 27 G HN 1.488 nan 8.290 nan 0.000 0.511 28 Y N -2.345 117.933 120.300 -0.037 0.000 2.687 28 Y HA 0.689 5.239 4.550 0.000 0.000 0.338 28 Y C -0.463 175.448 175.900 0.018 0.000 1.189 28 Y CA -1.440 56.644 58.100 -0.028 0.000 1.097 28 Y CB 0.087 38.533 38.460 -0.023 0.000 1.342 28 Y HN 0.449 nan 8.280 nan 0.000 0.461 29 H N 2.120 121.197 119.070 0.012 0.000 2.803 29 H HA 0.377 4.933 4.556 0.000 0.000 0.330 29 H C -0.098 175.311 175.328 0.134 0.000 1.057 29 H CA 0.289 56.275 56.048 -0.104 0.000 1.458 29 H CB 0.663 30.288 29.762 -0.228 0.000 1.470 29 H HN 0.674 nan 8.280 nan 0.000 0.560 30 F N 1.018 120.575 119.950 -0.654 0.000 2.876 30 F HA 0.448 4.975 4.527 0.000 0.000 0.344 30 F C -0.645 174.927 175.800 -0.380 0.000 1.029 30 F CA -0.725 57.086 58.000 -0.315 0.000 1.154 30 F CB 0.030 38.981 39.000 -0.081 0.000 1.040 30 F HN 0.491 nan 8.300 nan 0.000 0.576 31 c N 0.494 118.373 118.600 -1.202 0.000 3.312 31 c HA 0.745 5.316 4.570 0.000 0.000 0.332 31 c C 0.575 174.432 174.090 -0.388 0.000 1.340 31 c CA -0.599 55.385 56.329 -0.575 0.000 1.265 31 c CB 1.152 43.399 42.510 -0.438 0.000 1.563 31 c HN 0.707 nan 8.230 nan 0.000 0.471 32 G N -0.151 108.643 108.800 -0.010 0.000 2.531 32 G HA2 0.825 4.785 3.960 0.000 0.000 0.313 32 G HA3 0.825 4.785 3.960 0.000 0.000 0.313 32 G C -0.275 174.649 174.900 0.041 0.000 1.238 32 G CA 0.205 45.401 45.100 0.161 0.000 0.994 32 G HN 1.453 nan 8.290 nan 0.000 0.493 33 G N -1.801 107.061 108.800 0.104 0.000 2.559 33 G HA2 0.533 4.494 3.960 0.000 0.000 0.291 33 G HA3 0.533 4.494 3.960 0.000 0.000 0.291 33 G C -1.424 173.567 174.900 0.151 0.000 1.424 33 G CA -0.290 44.864 45.100 0.090 0.000 0.786 33 G HN 0.857 nan 8.290 nan 0.000 0.485 34 S N -0.793 114.997 115.700 0.150 0.000 2.538 34 S HA 0.545 5.015 4.470 0.000 0.000 0.288 34 S C -0.984 173.715 174.600 0.166 0.000 1.108 34 S CA -0.469 57.847 58.200 0.193 0.000 0.971 34 S CB 1.727 65.014 63.200 0.146 0.000 1.041 34 S HN 0.755 nan 8.310 nan 0.000 0.483 35 L N 5.008 126.344 121.223 0.188 0.000 2.281 35 L HA 0.509 4.849 4.340 0.000 0.000 0.285 35 L C 0.641 177.597 176.870 0.143 0.000 1.074 35 L CA 0.067 55.003 54.840 0.159 0.000 0.817 35 L CB 0.321 42.470 42.059 0.150 0.000 1.168 35 L HN 0.834 nan 8.230 nan 0.000 0.434 36 I N 1.120 121.776 120.570 0.144 0.000 3.941 36 I HA 0.410 4.580 4.170 0.000 0.000 0.321 36 I C -0.102 176.083 176.117 0.113 0.000 1.284 36 I CA -0.099 61.267 61.300 0.109 0.000 1.226 36 I CB -0.049 38.001 38.000 0.083 0.000 1.045 36 I HN 0.705 nan 8.210 nan 0.000 0.420 37 N N -0.208 118.582 118.700 0.151 0.000 3.261 37 N HA 0.080 4.820 4.740 0.000 0.000 0.248 37 N C 0.431 176.020 175.510 0.132 0.000 1.498 37 N CA -0.039 53.096 53.050 0.141 0.000 0.884 37 N CB 0.645 39.222 38.487 0.150 0.000 1.428 37 N HN -0.092 nan 8.380 nan 0.000 0.517 38 S N -1.214 114.548 115.700 0.103 0.000 2.440 38 S HA -0.180 4.290 4.470 0.000 0.000 0.238 38 S C 0.659 175.279 174.600 0.033 0.000 1.010 38 S CA 1.273 59.511 58.200 0.063 0.000 0.972 38 S CB -0.523 62.705 63.200 0.047 0.000 0.774 38 S HN 0.633 nan 8.310 nan 0.000 0.501 39 Q N -1.369 118.461 119.800 0.050 0.000 2.214 39 Q HA 0.270 4.610 4.340 0.000 0.000 0.229 39 Q C -1.012 174.781 176.000 -0.344 0.000 0.835 39 Q CA -0.185 55.532 55.803 -0.143 0.000 0.953 39 Q CB 0.555 29.181 28.738 -0.187 0.000 1.131 39 Q HN 0.626 nan 8.270 nan 0.000 0.501 40 W N 0.507 121.812 121.300 0.009 0.000 2.819 40 W HA 0.568 5.229 4.660 0.000 0.000 0.337 40 W C -0.729 175.804 176.519 0.022 0.000 1.077 40 W CA -0.654 56.695 57.345 0.007 0.000 1.226 40 W CB 1.549 31.002 29.460 -0.011 0.000 1.419 40 W HN -0.355 nan 8.180 nan 0.000 0.502 41 V N 3.136 123.207 119.914 0.262 0.000 2.735 41 V HA 0.576 4.696 4.120 0.000 0.000 0.310 41 V C -0.713 175.499 176.094 0.197 0.000 1.061 41 V CA -1.105 61.302 62.300 0.179 0.000 0.913 41 V CB 1.992 33.878 31.823 0.105 0.000 1.005 41 V HN 0.286 nan 8.190 nan 0.000 0.428 42 V N 3.129 123.136 119.914 0.155 0.000 2.513 42 V HA 0.831 4.951 4.120 0.000 0.000 0.299 42 V C 0.071 176.225 176.094 0.101 0.000 1.035 42 V CA -0.018 62.365 62.300 0.138 0.000 0.889 42 V CB 1.641 33.539 31.823 0.125 0.000 0.988 42 V HN 0.957 nan 8.190 nan 0.000 0.440 43 S N 2.402 118.149 115.700 0.080 0.000 2.843 43 S HA 0.868 5.338 4.470 0.000 0.000 0.301 43 S C -0.823 173.769 174.600 -0.013 0.000 1.206 43 S CA 0.124 58.341 58.200 0.029 0.000 0.875 43 S CB 1.660 64.863 63.200 0.005 0.000 1.248 43 S HN 1.217 nan 8.310 nan 0.000 0.555 44 A N 0.610 123.380 122.820 -0.084 0.000 2.310 44 A HA 0.768 5.088 4.320 0.000 0.000 0.299 44 A C 1.172 178.626 177.584 -0.218 0.000 1.147 44 A CA 0.143 52.084 52.037 -0.159 0.000 0.818 44 A CB 0.504 19.354 19.000 -0.250 0.000 1.096 44 A HN 1.407 nan 8.150 nan 0.000 0.495 45 A N 1.025 123.647 122.820 -0.329 0.000 1.972 45 A HA -0.166 4.154 4.320 0.000 0.000 0.219 45 A C 1.765 179.090 177.584 -0.433 0.000 1.169 45 A CA 1.810 53.521 52.037 -0.544 0.000 0.635 45 A CB -1.008 17.282 19.000 -1.184 0.000 0.810 45 A HN 1.099 nan 8.150 nan 0.000 0.446 46 H N -1.912 117.001 119.070 -0.261 0.000 2.545 46 H HA -0.040 4.516 4.556 0.000 0.000 0.282 46 H C 1.367 176.759 175.328 0.108 0.000 1.020 46 H CA 1.339 57.411 56.048 0.040 0.000 1.243 46 H CB -0.607 29.244 29.762 0.149 0.000 1.377 46 H HN 0.414 nan 8.280 nan 0.000 0.581 47 c N 0.833 119.329 118.600 -0.173 0.000 2.626 47 c HA 0.072 4.642 4.570 0.000 0.000 0.266 47 c C 0.942 175.125 174.090 0.156 0.000 1.317 47 c CA -0.679 55.672 56.329 0.037 0.000 1.716 47 c CB -2.034 40.473 42.510 -0.006 0.000 1.819 47 c HN 0.586 nan 8.230 nan 0.000 0.578 48 Y N 3.543 123.845 120.300 0.004 0.000 2.810 48 Y HA 0.234 4.784 4.550 0.000 0.000 0.332 48 Y C 0.337 176.219 175.900 -0.029 0.000 1.243 48 Y CA 0.994 59.097 58.100 0.005 0.000 1.537 48 Y CB 0.094 38.546 38.460 -0.013 0.000 1.265 48 Y HN 0.387 nan 8.280 nan 0.000 0.572 49 K N 3.555 123.267 120.400 -1.148 0.000 2.597 49 K HA 0.459 4.779 4.320 0.000 0.000 0.282 49 K C -1.624 174.427 176.600 -0.915 0.000 0.975 49 K CA -0.515 55.191 56.287 -0.970 0.000 0.867 49 K CB 1.140 33.202 32.500 -0.731 0.000 1.465 49 K HN 0.668 nan 8.250 nan 0.000 0.417 50 S N 0.255 115.612 115.700 -0.570 0.000 2.554 50 S HA 0.618 5.088 4.470 0.000 0.000 0.278 50 S C 0.687 175.141 174.600 -0.243 0.000 1.242 50 S CA 0.216 58.233 58.200 -0.306 0.000 1.051 50 S CB 1.107 64.216 63.200 -0.152 0.000 0.986 50 S HN 1.430 nan 8.310 nan 0.000 0.502 51 G N 1.807 110.507 108.800 -0.166 0.000 2.248 51 G HA2 -0.179 3.781 3.960 0.000 0.000 0.252 51 G HA3 -0.179 3.781 3.960 0.000 0.000 0.252 51 G C -0.231 174.589 174.900 -0.134 0.000 1.085 51 G CA -0.256 44.762 45.100 -0.137 0.000 0.845 51 G HN 0.813 nan 8.290 nan 0.000 0.494 52 I N 0.222 120.731 120.570 -0.102 0.000 2.395 52 I HA 0.327 4.497 4.170 0.000 0.000 0.289 52 I C 0.621 176.706 176.117 -0.054 0.000 1.023 52 I CA -0.257 61.019 61.300 -0.039 0.000 1.350 52 I CB 1.578 39.586 38.000 0.012 0.000 1.409 52 I HN 0.307 nan 8.210 nan 0.000 0.507 53 Q N 5.634 125.395 119.800 -0.066 0.000 2.316 53 Q HA 0.479 4.820 4.340 0.000 0.000 0.264 53 Q C -1.544 174.394 176.000 -0.102 0.000 0.987 53 Q CA -0.682 55.070 55.803 -0.086 0.000 0.852 53 Q CB 2.283 30.948 28.738 -0.121 0.000 1.287 53 Q HN 0.500 nan 8.270 nan 0.000 0.448 54 V N 4.799 124.674 119.914 -0.066 0.000 2.407 54 V HA 0.458 4.578 4.120 0.000 0.000 0.278 54 V C -0.266 175.820 176.094 -0.013 0.000 1.037 54 V CA -0.435 61.834 62.300 -0.052 0.000 0.900 54 V CB 1.357 33.167 31.823 -0.021 0.000 0.983 54 V HN 0.734 nan 8.190 nan 0.000 0.459 55 R N 4.975 125.452 120.500 -0.038 0.000 2.360 55 R HA 0.643 4.983 4.340 0.000 0.000 0.318 55 R C -1.482 174.881 176.300 0.104 0.000 0.950 55 R CA -0.670 55.463 56.100 0.055 0.000 0.837 55 R CB 1.478 31.657 30.300 -0.201 0.000 1.165 55 R HN 0.492 nan 8.270 nan 0.000 0.458 56 L N 0.694 122.015 121.223 0.164 0.000 2.344 56 L HA 0.544 4.884 4.340 0.000 0.000 0.272 56 L C 1.339 178.288 176.870 0.131 0.000 1.035 56 L CA -0.064 54.854 54.840 0.130 0.000 0.807 56 L CB 1.542 43.657 42.059 0.094 0.000 1.237 56 L HN 0.848 nan 8.230 nan 0.000 0.442 57 G N -0.254 108.613 108.800 0.110 0.000 2.179 57 G HA2 -0.213 3.747 3.960 0.000 0.000 0.257 57 G HA3 -0.213 3.747 3.960 0.000 0.000 0.257 57 G C 0.190 175.162 174.900 0.119 0.000 1.010 57 G CA -0.222 44.930 45.100 0.087 0.000 0.736 57 G HN 0.499 nan 8.290 nan 0.000 0.513 58 E N -0.358 119.951 120.200 0.183 0.000 2.331 58 E HA 0.389 4.740 4.350 0.000 0.000 0.272 58 E C 0.815 177.609 176.600 0.323 0.000 1.036 58 E CA -0.013 56.517 56.400 0.216 0.000 0.864 58 E CB 1.662 31.446 29.700 0.139 0.000 1.035 58 E HN 0.350 nan 8.360 nan 0.000 0.408 59 D N 1.388 121.942 120.400 0.256 0.000 3.206 59 D HA -0.070 4.570 4.640 0.000 0.000 0.267 59 D C -0.080 176.444 176.300 0.373 0.000 1.506 59 D CA 0.042 54.202 54.000 0.267 0.000 1.173 59 D CB 0.274 41.152 40.800 0.130 0.000 1.141 59 D HN 0.239 nan 8.370 nan 0.000 0.350 60 N N 1.007 119.827 118.700 0.201 0.000 2.420 60 N HA 0.099 4.839 4.740 0.000 0.000 0.249 60 N C 1.207 176.732 175.510 0.024 0.000 1.033 60 N CA -0.173 52.962 53.050 0.141 0.000 0.944 60 N CB 0.753 39.293 38.487 0.089 0.000 1.113 60 N HN 0.442 nan 8.380 nan 0.000 0.502 61 I N 0.371 120.863 120.570 -0.131 0.000 3.083 61 I HA 0.028 4.198 4.170 0.000 0.000 0.273 61 I C 0.367 176.391 176.117 -0.156 0.000 1.297 61 I CA 0.723 61.840 61.300 -0.306 0.000 1.452 61 I CB -0.069 37.506 38.000 -0.708 0.000 1.078 61 I HN 0.183 nan 8.210 nan 0.000 0.484 62 N N 0.745 119.404 118.700 -0.067 0.000 2.203 62 N HA 0.287 5.027 4.740 0.000 0.000 0.207 62 N C -0.570 174.943 175.510 0.005 0.000 1.130 62 N CA 0.229 53.261 53.050 -0.030 0.000 0.861 62 N CB 1.679 40.158 38.487 -0.014 0.000 1.005 62 N HN 0.172 nan 8.380 nan 0.000 0.507 63 V N 0.940 120.866 119.914 0.019 0.000 2.686 63 V HA 0.326 4.446 4.120 0.000 0.000 0.306 63 V C -0.226 175.901 176.094 0.055 0.000 1.065 63 V CA -0.856 61.465 62.300 0.035 0.000 0.894 63 V CB 2.798 34.642 31.823 0.034 0.000 1.004 63 V HN -0.303 nan 8.190 nan 0.000 0.424 64 V N 4.218 124.167 119.914 0.059 0.000 2.353 64 V HA 0.261 4.381 4.120 0.000 0.000 0.264 64 V C 0.815 176.925 176.094 0.026 0.000 1.049 64 V CA -0.041 62.297 62.300 0.062 0.000 0.896 64 V CB 0.890 32.750 31.823 0.061 0.000 1.025 64 V HN 1.028 nan 8.190 nan 0.000 0.475 65 E N 3.619 123.834 120.200 0.026 0.000 2.444 65 E HA 0.305 4.655 4.350 0.000 0.000 0.191 65 E C 1.656 178.254 176.600 -0.003 0.000 1.041 65 E CA 0.512 56.921 56.400 0.015 0.000 0.883 65 E CB 0.530 30.247 29.700 0.028 0.000 1.024 65 E HN 1.018 nan 8.360 nan 0.000 0.470 66 G N 1.761 110.547 108.800 -0.025 0.000 2.225 66 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 66 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 66 G C 0.930 175.793 174.900 -0.061 0.000 0.988 66 G CA 0.324 45.393 45.100 -0.050 0.000 0.625 66 G HN 0.273 nan 8.290 nan 0.000 0.527 67 N N 1.121 119.797 118.700 -0.039 0.000 2.398 67 N HA 0.134 4.874 4.740 0.000 0.000 0.188 67 N C 0.427 175.909 175.510 -0.047 0.000 1.122 67 N CA 0.665 53.696 53.050 -0.032 0.000 0.866 67 N CB 0.238 38.725 38.487 -0.000 0.000 0.970 67 N HN 0.648 nan 8.380 nan 0.000 0.462 68 E N 0.933 121.080 120.200 -0.089 0.000 2.366 68 E HA 0.172 4.522 4.350 0.000 0.000 0.266 68 E C -0.215 176.222 176.600 -0.271 0.000 1.051 68 E CA 0.217 56.545 56.400 -0.121 0.000 0.884 68 E CB 0.707 30.325 29.700 -0.138 0.000 1.006 68 E HN 0.088 nan 8.360 nan 0.000 0.417 69 Q N 1.986 121.714 119.800 -0.119 0.000 2.309 69 Q HA 0.374 4.714 4.340 0.000 0.000 0.270 69 Q C -1.060 175.032 176.000 0.153 0.000 1.023 69 Q CA -0.213 55.535 55.803 -0.093 0.000 0.758 69 Q CB 1.359 30.084 28.738 -0.021 0.000 1.247 69 Q HN 0.497 nan 8.270 nan 0.000 0.455 70 F N 4.062 123.992 119.950 -0.033 0.000 2.361 70 F HA 0.545 5.072 4.527 0.000 0.000 0.364 70 F C 0.087 175.861 175.800 -0.043 0.000 1.117 70 F CA -0.975 56.999 58.000 -0.043 0.000 1.071 70 F CB 0.898 39.870 39.000 -0.046 0.000 1.188 70 F HN 0.279 nan 8.300 nan 0.000 0.464 71 I N 2.057 122.709 120.570 0.137 0.000 2.466 71 I HA 0.230 4.400 4.170 0.000 0.000 0.289 71 I C -0.048 176.072 176.117 0.005 0.000 1.026 71 I CA -0.627 60.701 61.300 0.046 0.000 1.078 71 I CB 2.021 40.029 38.000 0.015 0.000 1.249 71 I HN 0.412 nan 8.210 nan 0.000 0.429 72 S N 3.399 119.092 115.700 -0.012 0.000 2.585 72 S HA 0.485 4.955 4.470 0.000 0.000 0.273 72 S C 0.261 174.827 174.600 -0.057 0.000 1.339 72 S CA -0.573 57.606 58.200 -0.035 0.000 1.028 72 S CB 1.035 64.215 63.200 -0.034 0.000 0.906 72 S HN 0.685 nan 8.310 nan 0.000 0.528 73 A N 1.795 124.578 122.820 -0.062 0.000 2.363 73 A HA 0.445 4.765 4.320 0.000 0.000 0.270 73 A C 1.130 178.667 177.584 -0.079 0.000 1.121 73 A CA -0.245 51.745 52.037 -0.079 0.000 0.800 73 A CB 0.301 19.267 19.000 -0.057 0.000 1.052 73 A HN 0.894 nan 8.150 nan 0.000 0.493 74 S N 1.313 116.947 115.700 -0.110 0.000 2.483 74 S HA 0.243 4.713 4.470 0.000 0.000 0.221 74 S C 0.523 175.087 174.600 -0.059 0.000 1.030 74 S CA 0.426 58.574 58.200 -0.087 0.000 0.925 74 S CB 0.021 63.155 63.200 -0.110 0.000 0.795 74 S HN 0.692 nan 8.310 nan 0.000 0.511 75 K N 0.368 120.726 120.400 -0.070 0.000 2.542 75 K HA 0.563 4.883 4.320 0.000 0.000 0.259 75 K C -1.797 174.828 176.600 0.041 0.000 0.932 75 K CA -0.265 56.020 56.287 -0.004 0.000 0.820 75 K CB 2.217 34.711 32.500 -0.011 0.000 1.345 75 K HN 0.092 nan 8.250 nan 0.000 0.432 76 S N 2.869 118.642 115.700 0.121 0.000 2.500 76 S HA 0.617 5.087 4.470 0.000 0.000 0.301 76 S C -0.921 173.811 174.600 0.220 0.000 1.092 76 S CA -0.658 57.658 58.200 0.194 0.000 1.030 76 S CB 0.803 64.156 63.200 0.254 0.000 1.031 76 S HN 0.437 nan 8.310 nan 0.000 0.483 77 I N 2.826 123.546 120.570 0.250 0.000 2.517 77 I HA 0.305 4.475 4.170 0.000 0.000 0.280 77 I C -0.693 175.598 176.117 0.289 0.000 1.061 77 I CA -0.720 60.731 61.300 0.251 0.000 1.091 77 I CB 1.572 39.729 38.000 0.262 0.000 1.205 77 I HN 0.248 nan 8.210 nan 0.000 0.459 78 V N 4.672 124.694 119.914 0.180 0.000 2.649 78 V HA 0.118 4.238 4.120 0.000 0.000 0.292 78 V C 0.732 176.910 176.094 0.140 0.000 1.055 78 V CA -0.433 61.930 62.300 0.106 0.000 1.023 78 V CB 1.025 32.827 31.823 -0.035 0.000 0.992 78 V HN 0.627 nan 8.190 nan 0.000 0.480 79 H N 7.569 126.583 119.070 -0.094 0.000 3.064 79 H HA 0.003 4.559 4.556 0.000 0.000 0.329 79 H C -1.435 173.809 175.328 -0.140 0.000 1.020 79 H CA -0.830 54.972 56.048 -0.409 0.000 1.402 79 H CB 1.532 30.906 29.762 -0.648 0.000 1.379 79 H HN 0.415 nan 8.280 nan 0.000 0.594 80 P HA -0.102 nan 4.420 nan 0.000 0.219 80 P C 0.677 177.976 177.300 -0.002 0.000 1.146 80 P CA 1.022 64.012 63.100 -0.183 0.000 0.808 80 P CB 0.354 31.926 31.700 -0.214 0.000 0.779 81 S N -1.986 113.835 115.700 0.202 0.000 2.575 81 S HA 0.092 4.562 4.470 0.000 0.000 0.237 81 S C 0.283 175.002 174.600 0.197 0.000 0.975 81 S CA -0.679 57.652 58.200 0.219 0.000 0.960 81 S CB -0.959 62.376 63.200 0.225 0.000 0.822 81 S HN 0.205 nan 8.310 nan 0.000 0.472 82 Y N 3.386 123.739 120.300 0.088 0.000 2.717 82 Y HA 0.045 4.595 4.550 0.000 0.000 0.330 82 Y C 0.275 176.167 175.900 -0.014 0.000 1.217 82 Y CA 0.217 58.319 58.100 0.003 0.000 1.506 82 Y CB 0.304 38.764 38.460 -0.000 0.000 1.268 82 Y HN 0.081 nan 8.280 nan 0.000 0.561 83 N N 3.950 122.281 118.700 -0.616 0.000 2.524 83 N HA 0.041 4.781 4.740 0.000 0.000 0.261 83 N C 0.269 175.247 175.510 -0.887 0.000 0.998 83 N CA 0.191 52.889 53.050 -0.586 0.000 0.915 83 N CB 1.461 39.777 38.487 -0.284 0.000 1.187 83 N HN 0.817 nan 8.380 nan 0.000 0.507 84 S N 2.680 117.836 115.700 -0.906 0.000 2.442 84 S HA -0.076 4.394 4.470 0.000 0.000 0.236 84 S C 1.153 175.562 174.600 -0.318 0.000 1.007 84 S CA 0.799 58.639 58.200 -0.599 0.000 0.965 84 S CB -0.220 62.812 63.200 -0.279 0.000 0.773 84 S HN 0.649 nan 8.310 nan 0.000 0.504 85 N N 1.069 119.593 118.700 -0.294 0.000 2.250 85 N HA -0.046 4.694 4.740 0.000 0.000 0.181 85 N C 1.705 177.054 175.510 -0.269 0.000 1.017 85 N CA 1.580 54.494 53.050 -0.227 0.000 0.866 85 N CB -0.082 38.299 38.487 -0.176 0.000 0.985 85 N HN 0.773 nan 8.380 nan 0.000 0.429 86 T N -2.153 112.227 114.554 -0.289 0.000 2.971 86 T HA 0.267 4.617 4.350 0.000 0.000 0.252 86 T C 0.903 175.382 174.700 -0.369 0.000 1.022 86 T CA -0.196 61.715 62.100 -0.316 0.000 0.980 86 T CB 0.367 69.112 68.868 -0.205 0.000 1.044 86 T HN 0.126 nan 8.240 nan 0.000 0.501 87 L N 0.126 121.183 121.223 -0.277 0.000 4.560 87 L HA -0.148 4.193 4.340 0.000 0.000 0.415 87 L C 0.019 176.913 176.870 0.040 0.000 1.123 87 L CA 0.131 54.917 54.840 -0.090 0.000 0.991 87 L CB -2.348 39.574 42.059 -0.228 0.000 2.127 87 L HN 0.412 nan 8.230 nan 0.000 0.765 88 N N 1.803 120.486 118.700 -0.028 0.000 2.492 88 N HA 0.145 4.885 4.740 0.000 0.000 0.262 88 N C 0.582 176.143 175.510 0.084 0.000 1.202 88 N CA 1.138 54.211 53.050 0.038 0.000 0.926 88 N CB 0.192 38.672 38.487 -0.011 0.000 1.078 88 N HN 0.297 nan 8.380 nan 0.000 0.454 89 N N 0.389 119.134 118.700 0.074 0.000 2.756 89 N HA -0.217 4.523 4.740 0.000 0.000 0.248 89 N C -1.600 173.893 175.510 -0.028 0.000 1.062 89 N CA 0.428 53.424 53.050 -0.091 0.000 0.696 89 N CB -0.983 37.350 38.487 -0.258 0.000 0.946 89 N HN 0.581 nan 8.380 nan 0.000 0.548 90 D N 1.303 121.720 120.400 0.029 0.000 2.508 90 D HA 0.409 5.049 4.640 0.000 0.000 0.224 90 D C -0.439 175.754 176.300 -0.177 0.000 1.171 90 D CA 0.153 54.154 54.000 0.003 0.000 1.006 90 D CB 0.098 41.023 40.800 0.209 0.000 1.073 90 D HN 0.461 nan 8.370 nan 0.000 0.513 91 I N 2.644 123.043 120.570 -0.286 0.000 2.722 91 I HA 0.363 4.533 4.170 0.000 0.000 0.292 91 I C -1.903 174.159 176.117 -0.091 0.000 1.267 91 I CA -0.815 60.354 61.300 -0.218 0.000 1.036 91 I CB 1.712 39.462 38.000 -0.418 0.000 1.281 91 I HN 0.202 nan 8.210 nan 0.000 0.423 92 M N 7.715 127.342 119.600 0.046 0.000 2.501 92 M HA 0.574 5.054 4.480 0.000 0.000 0.293 92 M C -2.211 174.236 176.300 0.246 0.000 1.192 92 M CA -0.656 54.750 55.300 0.177 0.000 0.886 92 M CB 2.402 35.059 32.600 0.094 0.000 1.710 92 M HN 0.529 nan 8.290 nan 0.000 0.457 93 L N 4.473 125.882 121.223 0.311 0.000 2.325 93 L HA 0.640 4.980 4.340 0.000 0.000 0.278 93 L C -1.122 175.946 176.870 0.330 0.000 1.023 93 L CA -0.727 54.297 54.840 0.306 0.000 0.811 93 L CB 2.010 44.191 42.059 0.204 0.000 1.249 93 L HN 0.678 nan 8.230 nan 0.000 0.431 94 I N 3.008 123.763 120.570 0.308 0.000 2.468 94 I HA 0.305 4.475 4.170 0.000 0.000 0.285 94 I C -0.369 175.707 176.117 -0.068 0.000 1.039 94 I CA -0.512 60.865 61.300 0.128 0.000 1.074 94 I CB 1.913 39.952 38.000 0.065 0.000 1.228 94 I HN 0.490 nan 8.210 nan 0.000 0.436 95 K N 6.894 127.054 120.400 -0.401 0.000 2.201 95 K HA 0.564 4.885 4.320 0.000 0.000 0.278 95 K C -0.802 175.512 176.600 -0.476 0.000 1.027 95 K CA -0.581 55.144 56.287 -0.936 0.000 0.909 95 K CB 1.049 32.717 32.500 -1.388 0.000 1.062 95 K HN 0.555 nan 8.250 nan 0.000 0.465 96 L N 3.308 124.276 121.223 -0.425 0.000 2.371 96 L HA 0.084 4.424 4.340 0.000 0.000 0.272 96 L C 1.714 178.458 176.870 -0.210 0.000 1.124 96 L CA -0.395 54.305 54.840 -0.233 0.000 0.816 96 L CB 1.102 43.062 42.059 -0.164 0.000 1.129 96 L HN 0.623 nan 8.230 nan 0.000 0.448 97 K N 1.077 121.396 120.400 -0.133 0.000 2.063 97 K HA -0.093 4.227 4.320 0.000 0.000 0.208 97 K C 0.856 177.404 176.600 -0.086 0.000 1.048 97 K CA 1.344 57.572 56.287 -0.099 0.000 0.928 97 K CB -0.105 32.356 32.500 -0.064 0.000 0.713 97 K HN 0.897 nan 8.250 nan 0.000 0.442 98 S N -2.000 113.653 115.700 -0.077 0.000 2.569 98 S HA 0.748 5.218 4.470 0.000 0.000 0.280 98 S C -0.535 174.029 174.600 -0.059 0.000 1.111 98 S CA -0.570 57.595 58.200 -0.059 0.000 0.887 98 S CB 2.076 65.253 63.200 -0.038 0.000 1.095 98 S HN 0.393 nan 8.310 nan 0.000 0.476 99 A N 1.554 124.347 122.820 -0.045 0.000 2.477 99 A HA 0.658 4.978 4.320 0.000 0.000 0.246 99 A C 0.820 178.394 177.584 -0.017 0.000 1.078 99 A CA 0.036 52.055 52.037 -0.030 0.000 0.770 99 A CB -0.624 18.369 19.000 -0.012 0.000 1.011 99 A HN 1.682 nan 8.150 nan 0.000 0.494 100 A N 2.179 124.995 122.820 -0.007 0.000 2.332 100 A HA 0.557 4.877 4.320 0.000 0.000 0.258 100 A C 0.559 178.149 177.584 0.010 0.000 1.087 100 A CA -0.197 51.843 52.037 0.006 0.000 0.802 100 A CB 0.128 19.140 19.000 0.021 0.000 1.042 100 A HN 1.005 nan 8.150 nan 0.000 0.489 101 S N 1.472 117.176 115.700 0.007 0.000 2.404 101 S HA 0.406 4.876 4.470 0.000 0.000 0.309 101 S C -0.160 174.449 174.600 0.015 0.000 1.076 101 S CA -0.375 57.829 58.200 0.006 0.000 1.095 101 S CB -0.058 63.139 63.200 -0.004 0.000 0.972 101 S HN 0.488 nan 8.310 nan 0.000 0.484 102 L N 4.463 125.699 121.223 0.022 0.000 2.416 102 L HA 0.362 4.703 4.340 0.000 0.000 0.272 102 L C 0.498 177.382 176.870 0.023 0.000 1.161 102 L CA -0.256 54.602 54.840 0.030 0.000 0.845 102 L CB -0.065 42.017 42.059 0.038 0.000 1.119 102 L HN 0.718 nan 8.230 nan 0.000 0.464 103 N N -0.902 117.813 118.700 0.025 0.000 3.522 103 N HA 0.202 4.943 4.740 0.000 0.000 0.328 103 N C 0.311 175.834 175.510 0.022 0.000 1.623 103 N CA -0.274 52.788 53.050 0.019 0.000 0.812 103 N CB 0.389 38.883 38.487 0.011 0.000 2.008 103 N HN 0.305 nan 8.380 nan 0.000 0.601 104 S N -0.964 114.746 115.700 0.017 0.000 2.447 104 S HA -0.037 4.433 4.470 0.000 0.000 0.233 104 S C 1.448 176.057 174.600 0.015 0.000 1.006 104 S CA 0.741 58.952 58.200 0.017 0.000 0.957 104 S CB -0.373 62.835 63.200 0.013 0.000 0.773 104 S HN 0.519 nan 8.310 nan 0.000 0.507 105 R N 0.207 120.714 120.500 0.013 0.000 2.237 105 R HA 0.314 4.654 4.340 0.000 0.000 0.195 105 R C -0.538 175.771 176.300 0.015 0.000 0.956 105 R CA 0.267 56.373 56.100 0.009 0.000 1.029 105 R CB 0.505 30.812 30.300 0.012 0.000 0.972 105 R HN 0.247 nan 8.270 nan 0.000 0.493 106 V N 0.889 120.819 119.914 0.027 0.000 2.409 106 V HA 0.707 4.827 4.120 0.000 0.000 0.290 106 V C -0.715 175.412 176.094 0.055 0.000 1.017 106 V CA -0.819 61.507 62.300 0.042 0.000 0.841 106 V CB 1.325 33.172 31.823 0.041 0.000 1.003 106 V HN 0.178 nan 8.190 nan 0.000 0.426 107 A N 3.534 126.402 122.820 0.081 0.000 2.556 107 A HA 0.950 5.270 4.320 0.000 0.000 0.294 107 A C -0.170 177.508 177.584 0.155 0.000 1.091 107 A CA -0.399 51.701 52.037 0.105 0.000 0.704 107 A CB 2.105 21.171 19.000 0.110 0.000 1.300 107 A HN 0.964 nan 8.150 nan 0.000 0.406 108 S N 0.206 115.985 115.700 0.131 0.000 2.654 108 S HA 0.732 5.202 4.470 0.000 0.000 0.283 108 S C -0.336 174.330 174.600 0.110 0.000 1.180 108 S CA -0.408 57.871 58.200 0.131 0.000 1.021 108 S CB 1.141 64.398 63.200 0.096 0.000 1.018 108 S HN 1.259 nan 8.310 nan 0.000 0.532 109 I N 1.884 122.482 120.570 0.047 0.000 2.460 109 I HA 0.470 4.640 4.170 0.000 0.000 0.298 109 I C -0.035 176.048 176.117 -0.058 0.000 0.989 109 I CA -0.167 61.075 61.300 -0.097 0.000 1.173 109 I CB 1.968 39.711 38.000 -0.429 0.000 1.338 109 I HN 0.890 nan 8.210 nan 0.000 0.456 110 S N 6.751 122.416 115.700 -0.060 0.000 2.592 110 S HA 0.507 4.977 4.470 0.000 0.000 0.271 110 S C -0.056 174.521 174.600 -0.038 0.000 1.326 110 S CA -0.832 57.348 58.200 -0.033 0.000 1.024 110 S CB 0.587 63.773 63.200 -0.023 0.000 0.921 110 S HN 0.555 nan 8.310 nan 0.000 0.527 111 L N 2.841 124.054 121.223 -0.016 0.000 2.417 111 L HA 0.350 4.691 4.340 0.000 0.000 0.268 111 L C -1.931 174.935 176.870 -0.007 0.000 1.158 111 L CA -2.031 52.808 54.840 -0.002 0.000 0.819 111 L CB 0.346 42.411 42.059 0.010 0.000 1.112 111 L HN 0.438 nan 8.230 nan 0.000 0.458 112 P HA 0.071 nan 4.420 nan 0.000 0.275 112 P C 0.218 177.515 177.300 -0.006 0.000 1.227 112 P CA -0.333 62.760 63.100 -0.011 0.000 0.781 112 P CB 0.949 32.641 31.700 -0.013 0.000 0.906 113 T N -1.755 112.791 114.554 -0.014 0.000 3.057 113 T HA 0.144 4.494 4.350 0.000 0.000 0.254 113 T C 0.737 175.428 174.700 -0.015 0.000 1.094 113 T CA 0.302 62.395 62.100 -0.012 0.000 1.088 113 T CB -0.302 68.558 68.868 -0.013 0.000 0.934 113 T HN 0.614 nan 8.240 nan 0.000 0.497 114 S N -0.792 114.894 115.700 -0.023 0.000 2.596 114 S HA 0.587 5.057 4.470 0.000 0.000 0.270 114 S C -0.480 174.092 174.600 -0.045 0.000 1.155 114 S CA -1.089 57.093 58.200 -0.030 0.000 0.827 114 S CB 0.909 64.090 63.200 -0.032 0.000 1.130 114 S HN 0.327 nan 8.310 nan 0.000 0.467 115 c N 1.652 120.220 118.600 -0.055 0.000 2.649 115 c HA 0.832 5.402 4.570 0.000 0.000 0.377 115 c C 1.266 175.288 174.090 -0.112 0.000 1.321 115 c CA 0.102 56.378 56.329 -0.088 0.000 2.368 115 c CB -0.012 42.450 42.510 -0.081 0.000 2.597 115 c HN 1.070 nan 8.230 nan 0.000 0.678 116 A N 1.690 124.405 122.820 -0.176 0.000 2.306 116 A HA 0.664 4.984 4.320 0.000 0.000 0.330 116 A C 0.056 177.537 177.584 -0.173 0.000 1.146 116 A CA -0.223 51.711 52.037 -0.172 0.000 0.827 116 A CB 0.439 19.315 19.000 -0.207 0.000 1.178 116 A HN 0.881 nan 8.150 nan 0.000 0.490 117 S N 0.657 116.283 115.700 -0.123 0.000 2.584 117 S HA 0.512 4.982 4.470 0.000 0.000 0.273 117 S C 0.641 175.183 174.600 -0.098 0.000 1.311 117 S CA -0.081 58.062 58.200 -0.095 0.000 1.034 117 S CB 1.158 64.319 63.200 -0.064 0.000 0.939 117 S HN 1.291 nan 8.310 nan 0.000 0.513 118 A N 1.341 124.118 122.820 -0.072 0.000 2.531 118 A HA 0.484 4.804 4.320 0.000 0.000 0.236 118 A C 1.540 179.095 177.584 -0.049 0.000 1.062 118 A CA 0.299 52.304 52.037 -0.052 0.000 0.760 118 A CB -1.059 17.925 19.000 -0.026 0.000 0.995 118 A HN 1.882 nan 8.150 nan 0.000 0.501 119 G N 1.559 110.330 108.800 -0.049 0.000 2.199 119 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 119 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 119 G C 0.507 175.379 174.900 -0.046 0.000 0.982 119 G CA 0.527 45.601 45.100 -0.044 0.000 0.632 119 G HN 1.237 nan 8.290 nan 0.000 0.529 120 T N 1.301 115.819 114.554 -0.060 0.000 2.916 120 T HA 0.443 4.793 4.350 0.000 0.000 0.303 120 T C 0.381 175.050 174.700 -0.053 0.000 1.025 120 T CA 0.420 62.484 62.100 -0.060 0.000 1.142 120 T CB 1.498 70.313 68.868 -0.087 0.000 0.947 120 T HN 0.427 nan 8.240 nan 0.000 0.544 121 Q N 1.340 121.122 119.800 -0.031 0.000 2.293 121 Q HA 0.426 4.766 4.340 0.000 0.000 0.251 121 Q C -0.938 175.053 176.000 -0.016 0.000 0.930 121 Q CA -0.087 55.708 55.803 -0.014 0.000 0.893 121 Q CB 0.478 29.223 28.738 0.012 0.000 1.215 121 Q HN 0.802 nan 8.270 nan 0.000 0.425 122 c N 2.367 120.962 118.600 -0.009 0.000 2.848 122 c HA 0.710 5.280 4.570 0.000 0.000 0.317 122 c C -1.256 172.848 174.090 0.023 0.000 1.260 122 c CA -0.961 55.361 56.329 -0.011 0.000 1.656 122 c CB 1.348 43.832 42.510 -0.044 0.000 2.174 122 c HN 0.819 nan 8.230 nan 0.000 0.479 123 L N 2.325 123.566 121.223 0.030 0.000 2.319 123 L HA 0.736 5.076 4.340 0.000 0.000 0.281 123 L C -0.855 176.036 176.870 0.035 0.000 1.005 123 L CA -0.038 54.837 54.840 0.059 0.000 0.828 123 L CB 0.451 42.567 42.059 0.096 0.000 1.227 123 L HN 0.594 nan 8.230 nan 0.000 0.415 124 I N 3.908 124.485 120.570 0.011 0.000 2.562 124 I HA 0.733 4.903 4.170 0.000 0.000 0.301 124 I C -0.156 175.942 176.117 -0.032 0.000 1.003 124 I CA -0.349 60.951 61.300 -0.001 0.000 1.127 124 I CB 2.079 40.072 38.000 -0.012 0.000 1.304 124 I HN 0.770 nan 8.210 nan 0.000 0.446 125 S N 2.727 118.406 115.700 -0.036 0.000 2.570 125 S HA 0.990 5.460 4.470 0.000 0.000 0.270 125 S C -0.631 173.873 174.600 -0.160 0.000 1.149 125 S CA -0.554 57.551 58.200 -0.157 0.000 0.837 125 S CB 2.266 65.339 63.200 -0.211 0.000 1.124 125 S HN 1.235 nan 8.310 nan 0.000 0.465 126 G N -0.127 108.482 108.800 -0.319 0.000 2.321 126 G HA2 0.360 4.320 3.960 0.000 0.000 0.298 126 G HA3 0.360 4.320 3.960 0.000 0.000 0.298 126 G C -1.420 173.295 174.900 -0.308 0.000 1.385 126 G CA -0.783 44.167 45.100 -0.249 0.000 0.856 126 G HN 0.668 nan 8.290 nan 0.000 0.584 127 W N 1.242 122.511 121.300 -0.050 0.000 3.015 127 W HA 0.418 5.079 4.660 0.000 0.000 0.429 127 W C 1.020 177.575 176.519 0.060 0.000 0.976 127 W CA -0.163 57.118 57.345 -0.107 0.000 2.086 127 W CB 0.929 30.157 29.460 -0.387 0.000 1.125 127 W HN 0.821 nan 8.180 nan 0.000 0.721 128 G N 1.171 110.133 108.800 0.270 0.000 2.621 128 G HA2 -0.048 3.913 3.960 0.000 0.000 0.271 128 G HA3 -0.048 3.913 3.960 0.000 0.000 0.271 128 G C 0.050 174.958 174.900 0.013 0.000 1.236 128 G CA -0.409 44.857 45.100 0.277 0.000 0.958 128 G HN -0.049 nan 8.290 nan 0.000 0.512 129 N N -0.844 117.683 118.700 -0.289 0.000 2.353 129 N HA -0.012 4.728 4.740 0.000 0.000 0.248 129 N C 1.451 176.818 175.510 -0.239 0.000 1.240 129 N CA 0.807 53.487 53.050 -0.616 0.000 0.862 129 N CB 0.952 39.100 38.487 -0.565 0.000 1.086 129 N HN 0.491 nan 8.380 nan 0.000 0.453 130 T N -0.892 113.537 114.554 -0.208 0.000 3.092 130 T HA 0.245 4.595 4.350 0.000 0.000 0.258 130 T C 0.079 174.733 174.700 -0.076 0.000 1.031 130 T CA -0.108 61.933 62.100 -0.100 0.000 0.925 130 T CB 0.152 68.980 68.868 -0.067 0.000 1.036 130 T HN 0.152 nan 8.240 nan 0.000 0.544 131 K N 2.076 122.417 120.400 -0.097 0.000 2.206 131 K HA 0.458 4.778 4.320 0.000 0.000 0.264 131 K C 1.228 177.806 176.600 -0.037 0.000 0.967 131 K CA -0.299 55.954 56.287 -0.057 0.000 0.844 131 K CB 1.788 34.254 32.500 -0.056 0.000 1.099 131 K HN 0.172 nan 8.250 nan 0.000 0.441 132 S N 2.131 117.821 115.700 -0.017 0.000 2.365 132 S HA -0.132 4.339 4.470 0.000 0.000 0.221 132 S C 0.755 175.355 174.600 0.000 0.000 1.037 132 S CA 1.478 59.676 58.200 -0.002 0.000 1.060 132 S CB 0.011 63.213 63.200 0.003 0.000 0.974 132 S HN 0.477 nan 8.310 nan 0.000 0.427 133 S N 0.268 115.968 115.700 -0.000 0.000 2.774 133 S HA 0.656 5.126 4.470 0.000 0.000 0.297 133 S C -0.324 174.277 174.600 0.001 0.000 1.143 133 S CA 0.123 58.327 58.200 0.005 0.000 1.090 133 S CB 0.466 63.673 63.200 0.011 0.000 1.019 133 S HN 1.284 nan 8.310 nan 0.000 0.482 134 G N 2.195 110.995 108.800 -0.000 0.000 2.369 134 G HA2 0.310 4.270 3.960 0.000 0.000 0.293 134 G HA3 0.310 4.270 3.960 0.000 0.000 0.293 134 G C -1.313 173.578 174.900 -0.014 0.000 1.301 134 G CA -0.564 44.536 45.100 0.001 0.000 0.913 134 G HN 0.638 nan 8.290 nan 0.000 0.540 135 T N 0.283 114.833 114.554 -0.007 0.000 3.011 135 T HA 0.693 5.043 4.350 0.000 0.000 0.303 135 T C -0.835 173.859 174.700 -0.011 0.000 0.997 135 T CA 0.069 62.155 62.100 -0.024 0.000 1.007 135 T CB 1.427 70.358 68.868 0.105 0.000 1.017 135 T HN 1.331 nan 8.240 nan 0.000 0.443 136 S N 3.225 118.849 115.700 -0.126 0.000 2.536 136 S HA 0.461 4.931 4.470 0.000 0.000 0.246 136 S C -1.600 172.908 174.600 -0.154 0.000 1.077 136 S CA -0.560 57.611 58.200 -0.048 0.000 1.091 136 S CB 0.218 63.402 63.200 -0.028 0.000 1.148 136 S HN 0.558 nan 8.310 nan 0.000 0.447 137 Y N 4.959 125.290 120.300 0.052 0.000 2.327 137 Y HA 0.454 5.005 4.550 0.000 0.000 0.336 137 Y C -1.437 174.501 175.900 0.063 0.000 1.035 137 Y CA -1.367 56.773 58.100 0.066 0.000 1.165 137 Y CB 0.864 39.369 38.460 0.075 0.000 1.181 137 Y HN 0.482 nan 8.280 nan 0.000 0.494 138 P HA 0.148 nan 4.420 nan 0.000 0.276 138 P C -0.545 176.877 177.300 0.203 0.000 1.252 138 P CA -0.272 62.919 63.100 0.152 0.000 0.802 138 P CB 1.758 33.517 31.700 0.100 0.000 1.035 139 D N -0.738 119.761 120.400 0.165 0.000 2.324 139 D HA 0.039 4.679 4.640 0.000 0.000 0.212 139 D C 0.707 177.178 176.300 0.285 0.000 0.984 139 D CA 0.713 54.807 54.000 0.157 0.000 0.885 139 D CB 0.266 41.118 40.800 0.087 0.000 0.996 139 D HN 0.255 nan 8.370 nan 0.000 0.505 140 V N -0.538 119.520 119.914 0.241 0.000 2.716 140 V HA 0.359 4.479 4.120 0.000 0.000 0.304 140 V C 0.371 176.493 176.094 0.047 0.000 1.053 140 V CA -1.085 61.350 62.300 0.226 0.000 0.984 140 V CB 1.991 33.870 31.823 0.095 0.000 1.021 140 V HN -0.064 nan 8.190 nan 0.000 0.467 141 L N 3.182 124.260 121.223 -0.242 0.000 2.490 141 L HA 0.314 4.654 4.340 0.000 0.000 0.274 141 L C 0.166 176.738 176.870 -0.497 0.000 1.201 141 L CA 0.172 54.474 54.840 -0.897 0.000 0.869 141 L CB 0.672 42.220 42.059 -0.852 0.000 1.123 141 L HN 0.788 nan 8.230 nan 0.000 0.484 142 K N 3.478 123.587 120.400 -0.485 0.000 2.203 142 K HA 0.459 4.779 4.320 0.000 0.000 0.251 142 K C -1.015 175.324 176.600 -0.435 0.000 0.944 142 K CA -0.441 55.626 56.287 -0.365 0.000 0.829 142 K CB 1.988 34.350 32.500 -0.230 0.000 1.125 142 K HN 0.566 nan 8.250 nan 0.000 0.430 143 c N 1.750 119.995 118.600 -0.591 0.000 2.707 143 c HA 0.741 5.312 4.570 0.000 0.000 0.313 143 c C -0.892 172.897 174.090 -0.501 0.000 1.209 143 c CA -0.773 55.166 56.329 -0.650 0.000 1.635 143 c CB 1.260 43.167 42.510 -1.004 0.000 2.206 143 c HN 0.803 nan 8.230 nan 0.000 0.485 144 L N 2.742 123.879 121.223 -0.144 0.000 2.549 144 L HA 0.505 4.846 4.340 0.000 0.000 0.259 144 L C -1.294 175.674 176.870 0.163 0.000 0.934 144 L CA -0.203 54.697 54.840 0.101 0.000 0.865 144 L CB 1.355 43.462 42.059 0.079 0.000 1.352 144 L HN 0.585 nan 8.230 nan 0.000 0.410 145 K N 4.037 124.582 120.400 0.242 0.000 2.156 145 K HA 0.885 5.205 4.320 0.000 0.000 0.271 145 K C -0.924 175.822 176.600 0.244 0.000 0.995 145 K CA -0.497 55.906 56.287 0.194 0.000 0.890 145 K CB 1.912 34.515 32.500 0.171 0.000 1.073 145 K HN 0.730 nan 8.250 nan 0.000 0.454 146 A N 3.891 126.796 122.820 0.142 0.000 2.566 146 A HA 0.543 4.863 4.320 0.000 0.000 0.297 146 A C -2.842 174.692 177.584 -0.084 0.000 1.059 146 A CA -1.326 50.732 52.037 0.036 0.000 0.691 146 A CB 1.883 20.908 19.000 0.042 0.000 1.282 146 A HN 0.438 nan 8.150 nan 0.000 0.401 147 P HA 0.527 nan 4.420 nan 0.000 0.284 147 P C -0.566 176.670 177.300 -0.108 0.000 1.258 147 P CA -0.399 62.620 63.100 -0.136 0.000 0.824 147 P CB 1.025 32.633 31.700 -0.153 0.000 1.038 148 I N 2.158 122.692 120.570 -0.059 0.000 2.556 148 I HA 0.097 4.267 4.170 0.000 0.000 0.284 148 I C 0.957 177.071 176.117 -0.006 0.000 1.114 148 I CA -0.277 61.024 61.300 0.001 0.000 1.418 148 I CB 0.127 38.068 38.000 -0.099 0.000 1.394 148 I HN 0.126 nan 8.210 nan 0.000 0.552 149 L N 5.182 126.434 121.223 0.049 0.000 2.421 149 L HA 0.274 4.614 4.340 0.000 0.000 0.263 149 L C 0.784 177.679 176.870 0.042 0.000 1.122 149 L CA -0.501 54.354 54.840 0.025 0.000 0.804 149 L CB 1.379 43.460 42.059 0.036 0.000 1.150 149 L HN 0.688 nan 8.230 nan 0.000 0.457 150 S N -0.471 115.242 115.700 0.022 0.000 2.572 150 S HA -0.005 4.465 4.470 0.000 0.000 0.279 150 S C 0.616 175.245 174.600 0.048 0.000 1.341 150 S CA -0.628 57.587 58.200 0.025 0.000 1.043 150 S CB 0.925 64.133 63.200 0.013 0.000 0.887 150 S HN 0.575 nan 8.310 nan 0.000 0.516 151 D N 2.063 122.494 120.400 0.051 0.000 2.149 151 D HA -0.108 4.532 4.640 0.000 0.000 0.198 151 D C 2.274 178.609 176.300 0.059 0.000 0.990 151 D CA 1.897 55.937 54.000 0.067 0.000 0.839 151 D CB -0.665 40.172 40.800 0.060 0.000 0.948 151 D HN 0.759 nan 8.370 nan 0.000 0.460 152 S N 0.174 115.899 115.700 0.041 0.000 2.370 152 S HA -0.136 4.334 4.470 0.000 0.000 0.226 152 S C 2.219 176.839 174.600 0.033 0.000 1.033 152 S CA 1.148 59.368 58.200 0.034 0.000 1.011 152 S CB -0.436 62.777 63.200 0.023 0.000 0.852 152 S HN 0.051 nan 8.310 nan 0.000 0.457 153 S N 0.553 116.271 115.700 0.029 0.000 2.368 153 S HA -0.120 4.350 4.470 0.000 0.000 0.225 153 S C 2.193 176.811 174.600 0.030 0.000 1.030 153 S CA 1.007 59.219 58.200 0.020 0.000 0.999 153 S CB -0.780 62.429 63.200 0.015 0.000 0.844 153 S HN 0.730 nan 8.310 nan 0.000 0.459 154 c N 2.011 120.650 118.600 0.064 0.000 2.436 154 c HA -0.047 4.523 4.570 0.000 0.000 0.277 154 c C 2.486 176.664 174.090 0.147 0.000 1.241 154 c CA 1.043 57.439 56.329 0.112 0.000 1.721 154 c CB -1.080 41.502 42.510 0.120 0.000 2.043 154 c HN 0.553 nan 8.230 nan 0.000 0.472 155 K N 0.415 120.884 120.400 0.114 0.000 2.148 155 K HA -0.076 4.244 4.320 0.000 0.000 0.204 155 K C 2.244 178.894 176.600 0.083 0.000 1.050 155 K CA 1.608 57.965 56.287 0.118 0.000 0.942 155 K CB -0.249 32.306 32.500 0.092 0.000 0.724 155 K HN 0.412 nan 8.250 nan 0.000 0.446 156 S N 0.958 116.683 115.700 0.042 0.000 2.382 156 S HA -0.130 4.341 4.470 0.000 0.000 0.228 156 S C 2.092 176.669 174.600 -0.037 0.000 1.027 156 S CA 1.231 59.435 58.200 0.007 0.000 0.991 156 S CB -0.156 63.041 63.200 -0.005 0.000 0.823 156 S HN 0.441 nan 8.310 nan 0.000 0.469 157 A N -0.154 122.613 122.820 -0.089 0.000 2.015 157 A HA 0.063 4.384 4.320 0.000 0.000 0.219 157 A C 0.284 177.578 177.584 -0.483 0.000 1.163 157 A CA 0.874 52.723 52.037 -0.314 0.000 0.646 157 A CB -0.235 18.523 19.000 -0.404 0.000 0.806 157 A HN 0.569 nan 8.150 nan 0.000 0.448 158 Y N -0.807 119.528 120.300 0.059 0.000 2.544 158 Y HA 0.334 4.885 4.550 0.001 0.000 0.347 158 Y C -2.830 173.133 175.900 0.105 0.000 1.089 158 Y CA -2.750 55.419 58.100 0.116 0.000 1.230 158 Y CB 0.557 39.147 38.460 0.217 0.000 1.101 158 Y HN 0.054 nan 8.280 nan 0.000 0.641 159 P HA 0.093 nan 4.420 nan 0.000 0.263 159 P C 1.057 178.427 177.300 0.117 0.000 1.195 159 P CA 1.305 64.475 63.100 0.116 0.000 0.762 159 P CB 0.821 32.561 31.700 0.067 0.000 0.799 160 G N 3.030 111.888 108.800 0.096 0.000 2.175 160 G HA2 -0.325 3.636 3.960 0.000 0.000 0.265 160 G HA3 -0.325 3.636 3.960 0.000 0.000 0.265 160 G C 0.753 175.697 174.900 0.073 0.000 0.979 160 G CA 0.241 45.383 45.100 0.070 0.000 0.663 160 G HN 0.604 nan 8.290 nan 0.000 0.533 161 Q N -0.866 119.011 119.800 0.128 0.000 2.280 161 Q HA 0.313 4.653 4.340 0.000 0.000 0.228 161 Q C 0.739 176.851 176.000 0.188 0.000 0.857 161 Q CA -0.021 55.855 55.803 0.122 0.000 0.939 161 Q CB 1.029 29.870 28.738 0.171 0.000 1.114 161 Q HN 0.526 nan 8.270 nan 0.000 0.514 162 I N 2.837 123.529 120.570 0.203 0.000 2.342 162 I HA 0.146 4.316 4.170 0.000 0.000 0.291 162 I C 0.851 177.045 176.117 0.128 0.000 1.010 162 I CA 0.127 61.541 61.300 0.190 0.000 1.308 162 I CB 0.847 38.954 38.000 0.178 0.000 1.400 162 I HN 0.024 nan 8.210 nan 0.000 0.488 163 T N 1.193 115.821 114.554 0.123 0.000 2.937 163 T HA 0.271 4.621 4.350 0.000 0.000 0.283 163 T C 1.200 175.955 174.700 0.091 0.000 1.012 163 T CA -0.204 61.948 62.100 0.087 0.000 0.997 163 T CB 1.423 70.334 68.868 0.070 0.000 1.136 163 T HN 0.582 nan 8.240 nan 0.000 0.551 164 S N 0.364 116.103 115.700 0.065 0.000 2.474 164 S HA -0.090 4.380 4.470 0.000 0.000 0.235 164 S C 1.187 175.835 174.600 0.079 0.000 0.997 164 S CA 0.389 58.625 58.200 0.060 0.000 0.949 164 S CB -0.701 62.513 63.200 0.023 0.000 0.766 164 S HN 0.702 nan 8.310 nan 0.000 0.517 165 N N 1.107 119.866 118.700 0.098 0.000 2.383 165 N HA 0.305 5.045 4.740 0.000 0.000 0.192 165 N C -0.197 175.450 175.510 0.228 0.000 1.141 165 N CA 0.391 53.536 53.050 0.158 0.000 0.851 165 N CB -0.000 38.593 38.487 0.177 0.000 0.976 165 N HN 0.576 nan 8.380 nan 0.000 0.465 166 M N 0.035 119.754 119.600 0.198 0.000 2.572 166 M HA 0.478 4.958 4.480 0.000 0.000 0.299 166 M C -1.072 175.369 176.300 0.235 0.000 1.205 166 M CA -1.076 54.324 55.300 0.166 0.000 0.876 166 M CB 2.526 35.197 32.600 0.118 0.000 1.728 166 M HN -0.066 nan 8.290 nan 0.000 0.458 167 F N -1.043 118.957 119.950 0.084 0.000 2.626 167 F HA 0.855 5.382 4.527 -0.000 0.000 0.311 167 F C -1.612 174.242 175.800 0.090 0.000 1.088 167 F CA -1.211 56.834 58.000 0.075 0.000 0.949 167 F CB 0.947 39.989 39.000 0.069 0.000 1.322 167 F HN 0.523 nan 8.300 nan 0.000 0.461 168 c N 2.316 121.051 118.600 0.224 0.000 2.376 168 c HA 0.973 5.543 4.570 0.000 0.000 0.335 168 c C 0.120 174.376 174.090 0.277 0.000 1.229 168 c CA -0.104 56.304 56.329 0.133 0.000 1.867 168 c CB 0.467 43.031 42.510 0.089 0.000 2.319 168 c HN 1.089 nan 8.230 nan 0.000 0.515 169 A N 2.146 125.126 122.820 0.266 0.000 2.515 169 A HA 1.011 5.331 4.320 0.000 0.000 0.298 169 A C -0.122 177.521 177.584 0.099 0.000 1.059 169 A CA 0.384 52.508 52.037 0.146 0.000 0.698 169 A CB 1.374 20.372 19.000 -0.003 0.000 1.289 169 A HN 2.102 nan 8.150 nan 0.000 0.404 170 G N -0.414 108.321 108.800 -0.109 0.000 2.260 170 G HA2 0.356 4.317 3.960 0.000 0.000 0.250 170 G HA3 0.356 4.317 3.960 0.000 0.000 0.250 170 G C -1.762 172.826 174.900 -0.520 0.000 1.340 170 G CA -0.538 44.471 45.100 -0.153 0.000 1.056 170 G HN 1.159 nan 8.290 nan 0.000 0.471 171 Y N 0.498 120.829 120.300 0.053 0.000 2.361 171 Y HA 0.577 5.127 4.550 -0.000 0.000 0.337 171 Y C 1.487 177.401 175.900 0.024 0.000 0.965 171 Y CA -0.885 57.236 58.100 0.035 0.000 1.091 171 Y CB 1.868 40.346 38.460 0.029 0.000 1.182 171 Y HN 0.422 nan 8.280 nan 0.000 0.450 172 L N 1.814 123.106 121.223 0.114 0.000 2.141 172 L HA -0.131 4.209 4.340 0.000 0.000 0.209 172 L C 2.114 179.026 176.870 0.070 0.000 1.094 172 L CA 1.140 56.017 54.840 0.062 0.000 0.763 172 L CB -0.127 41.949 42.059 0.029 0.000 0.908 172 L HN 0.731 nan 8.230 nan 0.000 0.437 173 E N 1.161 121.422 120.200 0.102 0.000 2.478 173 E HA 0.036 4.386 4.350 0.000 0.000 0.198 173 E C 1.080 177.718 176.600 0.065 0.000 1.046 173 E CA 0.776 57.218 56.400 0.070 0.000 0.870 173 E CB -0.190 29.552 29.700 0.069 0.000 0.818 173 E HN 0.378 nan 8.360 nan 0.000 0.527 174 G N 0.235 109.095 108.800 0.100 0.000 2.741 174 G HA2 -0.104 3.856 3.960 0.000 0.000 0.222 174 G HA3 -0.104 3.856 3.960 0.000 0.000 0.222 174 G C 0.790 175.721 174.900 0.052 0.000 1.364 174 G CA 0.722 45.870 45.100 0.080 0.000 0.866 174 G HN 1.025 nan 8.290 nan 0.000 0.555 175 G N -1.884 106.935 108.800 0.032 0.000 2.268 175 G HA2 -0.152 3.808 3.960 0.000 0.000 0.240 175 G HA3 -0.152 3.808 3.960 0.000 0.000 0.240 175 G C 0.250 175.147 174.900 -0.005 0.000 1.010 175 G CA 1.605 46.703 45.100 -0.002 0.000 0.618 175 G HN 1.480 nan 8.290 nan 0.000 0.516 176 K N 0.341 120.760 120.400 0.032 0.000 2.535 176 K HA 0.626 4.946 4.320 0.000 0.000 0.250 176 K C -1.446 175.258 176.600 0.172 0.000 0.948 176 K CA -0.740 55.587 56.287 0.067 0.000 0.796 176 K CB 2.509 35.004 32.500 -0.008 0.000 1.216 176 K HN 0.163 nan 8.250 nan 0.000 0.432 177 D N 0.251 120.731 120.400 0.133 0.000 2.769 177 D HA 0.140 4.780 4.640 0.000 0.000 0.309 177 D C -1.147 175.222 176.300 0.114 0.000 1.315 177 D CA -0.305 53.783 54.000 0.147 0.000 0.780 177 D CB 1.370 42.235 40.800 0.107 0.000 1.312 177 D HN 0.403 nan 8.370 nan 0.000 0.437 178 S N -0.547 115.235 115.700 0.136 0.000 2.693 178 S HA 0.800 5.270 4.470 0.000 0.000 0.276 178 S C 0.015 174.656 174.600 0.068 0.000 1.192 178 S CA -0.425 57.844 58.200 0.115 0.000 0.994 178 S CB 1.506 64.813 63.200 0.179 0.000 1.012 178 S HN 0.736 nan 8.310 nan 0.000 0.550 179 c N 0.130 118.773 118.600 0.072 0.000 3.316 179 c HA 0.460 5.030 4.570 0.000 0.000 0.360 179 c C -1.239 172.921 174.090 0.116 0.000 1.560 179 c CA -0.689 55.679 56.329 0.065 0.000 1.229 179 c CB 0.981 43.505 42.510 0.024 0.000 1.823 179 c HN 1.029 nan 8.230 nan 0.000 0.440 180 Q N 1.255 121.136 119.800 0.135 0.000 2.286 180 Q HA 0.382 4.722 4.340 0.000 0.000 0.290 180 Q C 0.960 177.155 176.000 0.325 0.000 1.049 180 Q CA 0.979 56.915 55.803 0.221 0.000 0.923 180 Q CB 0.043 28.920 28.738 0.232 0.000 1.183 180 Q HN 1.568 nan 8.270 nan 0.000 0.383 181 G N 2.887 111.903 108.800 0.361 0.000 2.284 181 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 181 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 181 G C 0.401 175.547 174.900 0.410 0.000 1.009 181 G CA 0.145 45.526 45.100 0.469 0.000 0.625 181 G HN 0.640 nan 8.290 nan 0.000 0.501 182 D N 1.252 121.823 120.400 0.285 0.000 2.333 182 D HA 0.187 4.827 4.640 0.000 0.000 0.208 182 D C 1.301 177.723 176.300 0.203 0.000 0.984 182 D CA 0.748 54.886 54.000 0.230 0.000 0.873 182 D CB 0.073 40.971 40.800 0.163 0.000 0.935 182 D HN 0.362 nan 8.370 nan 0.000 0.521 183 S N -0.248 115.577 115.700 0.208 0.000 2.642 183 S HA 0.234 4.704 4.470 0.000 0.000 0.308 183 S C 1.571 176.205 174.600 0.057 0.000 1.255 183 S CA 0.887 59.192 58.200 0.175 0.000 1.057 183 S CB 0.705 64.085 63.200 0.301 0.000 0.785 183 S HN 0.497 nan 8.310 nan 0.000 0.500 184 G N 2.386 111.205 108.800 0.032 0.000 2.217 184 G HA2 -0.190 3.770 3.960 0.000 0.000 0.246 184 G HA3 -0.190 3.770 3.960 0.000 0.000 0.246 184 G C 0.444 175.385 174.900 0.068 0.000 0.990 184 G CA -0.074 45.025 45.100 -0.002 0.000 0.627 184 G HN 1.165 nan 8.290 nan 0.000 0.522 185 G N 1.074 109.942 108.800 0.114 0.000 2.614 185 G HA2 0.505 4.465 3.960 0.000 0.000 0.239 185 G HA3 0.505 4.465 3.960 0.000 0.000 0.239 185 G C -1.706 173.281 174.900 0.145 0.000 1.240 185 G CA 0.057 45.240 45.100 0.139 0.000 0.842 185 G HN 0.377 nan 8.290 nan 0.000 0.584 186 P HA 0.335 nan 4.420 nan 0.000 0.282 186 P C -0.751 176.607 177.300 0.097 0.000 1.249 186 P CA -0.462 62.722 63.100 0.139 0.000 0.806 186 P CB 1.810 33.645 31.700 0.226 0.000 0.984 187 V N 3.351 123.294 119.914 0.050 0.000 2.380 187 V HA 0.234 4.354 4.120 0.000 0.000 0.286 187 V C 0.036 176.126 176.094 -0.007 0.000 1.015 187 V CA -0.639 61.655 62.300 -0.011 0.000 0.834 187 V CB 1.861 33.628 31.823 -0.094 0.000 1.009 187 V HN 0.254 nan 8.190 nan 0.000 0.428 188 V N 4.115 124.017 119.914 -0.020 0.000 2.409 188 V HA 0.468 4.588 4.120 0.000 0.000 0.291 188 V C -0.262 175.811 176.094 -0.036 0.000 1.020 188 V CA -0.335 61.929 62.300 -0.061 0.000 0.848 188 V CB 1.677 33.432 31.823 -0.113 0.000 0.990 188 V HN 0.977 nan 8.190 nan 0.000 0.430 189 c N 2.705 121.271 118.600 -0.056 0.000 2.364 189 c HA 0.551 5.121 4.570 0.000 0.000 0.324 189 c C 1.002 175.061 174.090 -0.051 0.000 1.234 189 c CA -0.784 55.513 56.329 -0.054 0.000 1.417 189 c CB 0.488 42.945 42.510 -0.087 0.000 2.101 189 c HN 1.005 nan 8.230 nan 0.000 0.466 190 S N 1.385 117.065 115.700 -0.033 0.000 3.614 190 S HA -0.127 4.343 4.470 0.000 0.000 0.360 190 S C 1.210 175.793 174.600 -0.029 0.000 1.023 190 S CA 1.601 59.785 58.200 -0.027 0.000 1.114 190 S CB -1.473 61.706 63.200 -0.035 0.000 0.907 190 S HN 2.429 nan 8.310 nan 0.000 0.470 191 G N -0.499 108.284 108.800 -0.029 0.000 2.153 191 G HA2 -0.316 3.644 3.960 0.000 0.000 0.252 191 G HA3 -0.316 3.644 3.960 0.000 0.000 0.252 191 G C -0.199 174.658 174.900 -0.071 0.000 0.994 191 G CA 0.784 45.861 45.100 -0.038 0.000 0.698 191 G HN 0.566 nan 8.290 nan 0.000 0.521 192 K N -0.782 119.569 120.400 -0.081 0.000 2.385 192 K HA 0.613 4.933 4.320 0.000 0.000 0.248 192 K C -0.503 176.035 176.600 -0.104 0.000 0.955 192 K CA -1.407 54.828 56.287 -0.085 0.000 0.816 192 K CB 2.152 34.619 32.500 -0.056 0.000 1.250 192 K HN 0.216 nan 8.250 nan 0.000 0.434 193 L N 3.172 124.335 121.223 -0.100 0.000 2.407 193 L HA 0.084 4.424 4.340 0.000 0.000 0.282 193 L C 0.873 177.745 176.870 0.002 0.000 1.110 193 L CA 0.784 55.579 54.840 -0.074 0.000 0.863 193 L CB 0.294 42.314 42.059 -0.065 0.000 1.207 193 L HN 0.444 nan 8.230 nan 0.000 0.454 194 Q N 3.686 123.499 119.800 0.022 0.000 2.378 194 Q HA 0.406 4.746 4.340 0.000 0.000 0.229 194 Q C 0.493 176.656 176.000 0.271 0.000 0.882 194 Q CA 0.614 56.447 55.803 0.051 0.000 0.936 194 Q CB 1.302 29.980 28.738 -0.100 0.000 1.092 194 Q HN 0.789 nan 8.270 nan 0.000 0.535 195 G N 0.142 109.118 108.800 0.292 0.000 2.695 195 G HA2 0.681 4.641 3.960 0.000 0.000 0.290 195 G HA3 0.681 4.641 3.960 0.000 0.000 0.290 195 G C -1.380 173.640 174.900 0.199 0.000 1.410 195 G CA -0.567 44.753 45.100 0.367 0.000 0.844 195 G HN 0.010 nan 8.290 nan 0.000 0.478 196 I N 0.693 121.384 120.570 0.202 0.000 2.466 196 I HA 0.248 4.418 4.170 0.000 0.000 0.289 196 I C -0.099 176.158 176.117 0.234 0.000 1.026 196 I CA -1.073 60.329 61.300 0.170 0.000 1.078 196 I CB 2.363 40.422 38.000 0.099 0.000 1.249 196 I HN 0.132 nan 8.210 nan 0.000 0.429 197 V N 5.112 125.180 119.914 0.257 0.000 2.458 197 V HA -0.039 4.081 4.120 0.000 0.000 0.287 197 V C 0.922 177.079 176.094 0.106 0.000 1.009 197 V CA 0.795 63.217 62.300 0.203 0.000 1.091 197 V CB 0.686 32.641 31.823 0.220 0.000 0.960 197 V HN 0.982 nan 8.190 nan 0.000 0.476 198 S N 5.372 121.047 115.700 -0.042 0.000 3.066 198 S HA 0.321 4.791 4.470 0.000 0.000 0.235 198 S C 0.122 174.838 174.600 0.192 0.000 0.995 198 S CA 0.105 58.413 58.200 0.181 0.000 0.835 198 S CB 0.500 63.797 63.200 0.162 0.000 0.814 198 S HN 0.881 nan 8.310 nan 0.000 0.594 199 W N -0.301 120.839 121.300 -0.267 0.000 2.826 199 W HA 0.619 5.279 4.660 0.000 0.000 0.410 199 W C -0.365 175.970 176.519 -0.307 0.000 1.128 199 W CA -0.378 56.806 57.345 -0.268 0.000 1.176 199 W CB 0.229 29.525 29.460 -0.273 0.000 1.475 199 W HN 0.561 nan 8.180 nan 0.000 0.588 200 G N -0.140 108.684 108.800 0.041 0.000 2.340 200 G HA2 0.393 4.353 3.960 0.000 0.000 0.299 200 G HA3 0.393 4.353 3.960 0.000 0.000 0.299 200 G C -2.043 172.994 174.900 0.227 0.000 1.291 200 G CA -0.403 44.611 45.100 -0.144 0.000 0.841 200 G HN 0.634 nan 8.290 nan 0.000 0.500 201 S N 0.250 116.105 115.700 0.257 0.000 2.577 201 S HA 0.613 5.083 4.470 0.000 0.000 0.294 201 S C 0.817 175.506 174.600 0.150 0.000 1.161 201 S CA 1.304 59.669 58.200 0.275 0.000 1.143 201 S CB -0.208 63.219 63.200 0.379 0.000 0.991 201 S HN 2.503 nan 8.310 nan 0.000 0.475 202 G N 3.297 112.166 108.800 0.114 0.000 2.569 202 G HA2 -0.224 3.736 3.960 0.000 0.000 0.259 202 G HA3 -0.224 3.736 3.960 0.000 0.000 0.259 202 G C -0.362 174.577 174.900 0.064 0.000 1.263 202 G CA -0.066 45.080 45.100 0.076 0.000 0.928 202 G HN 1.142 nan 8.290 nan 0.000 0.572 203 c N -0.693 117.936 118.600 0.048 0.000 2.701 203 c HA 0.841 5.412 4.570 0.000 0.000 0.336 203 c C 1.106 175.220 174.090 0.039 0.000 1.123 203 c CA 0.747 57.100 56.329 0.040 0.000 1.326 203 c CB 0.604 43.131 42.510 0.029 0.000 1.833 203 c HN 2.727 nan 8.230 nan 0.000 0.473 204 A N 1.760 124.610 122.820 0.050 0.000 2.826 204 A HA -0.180 4.140 4.320 0.000 0.000 0.274 204 A C 0.254 177.865 177.584 0.044 0.000 1.443 204 A CA 1.069 53.139 52.037 0.054 0.000 0.833 204 A CB -1.486 17.537 19.000 0.039 0.000 1.023 204 A HN 0.858 nan 8.150 nan 0.000 0.600 205 Q N 0.029 119.854 119.800 0.041 0.000 2.306 205 Q HA 0.395 4.735 4.340 0.000 0.000 0.241 205 Q C 0.428 176.442 176.000 0.023 0.000 0.948 205 Q CA -0.105 55.715 55.803 0.028 0.000 0.886 205 Q CB 0.727 29.481 28.738 0.026 0.000 1.227 205 Q HN 0.680 nan 8.270 nan 0.000 0.457 206 K N 2.164 122.572 120.400 0.014 0.000 2.448 206 K HA -0.068 4.252 4.320 0.000 0.000 0.278 206 K C -0.153 176.438 176.600 -0.015 0.000 1.009 206 K CA 0.051 56.344 56.287 0.009 0.000 0.995 206 K CB 0.261 32.764 32.500 0.006 0.000 0.917 206 K HN 0.498 nan 8.250 nan 0.000 0.481 207 N N 2.129 120.816 118.700 -0.021 0.000 2.753 207 N HA -0.181 4.559 4.740 0.000 0.000 0.251 207 N C -1.261 174.168 175.510 -0.134 0.000 1.097 207 N CA 1.286 54.298 53.050 -0.063 0.000 0.786 207 N CB -0.767 37.680 38.487 -0.066 0.000 1.137 207 N HN 0.614 nan 8.380 nan 0.000 0.566 208 K N 0.393 120.738 120.400 -0.090 0.000 2.762 208 K HA 0.254 4.574 4.320 0.000 0.000 0.180 208 K C -2.370 174.251 176.600 0.034 0.000 1.067 208 K CA -1.116 55.104 56.287 -0.112 0.000 0.973 208 K CB 1.833 34.309 32.500 -0.040 0.000 1.290 208 K HN 0.052 nan 8.250 nan 0.000 0.604 209 P HA 0.029 nan 4.420 nan 0.000 0.273 209 P C 0.251 177.567 177.300 0.028 0.000 1.250 209 P CA -0.252 62.889 63.100 0.070 0.000 0.793 209 P CB 0.650 32.387 31.700 0.061 0.000 1.011 210 G N -0.467 108.312 108.800 -0.035 0.000 2.432 210 G HA2 0.425 4.386 3.960 0.000 0.000 0.257 210 G HA3 0.425 4.386 3.960 0.000 0.000 0.257 210 G C -0.605 173.924 174.900 -0.618 0.000 1.238 210 G CA -0.365 44.535 45.100 -0.334 0.000 0.838 210 G HN 0.329 nan 8.290 nan 0.000 0.547 211 V N 2.013 121.256 119.914 -1.119 0.000 2.513 211 V HA 0.488 4.608 4.120 0.000 0.000 0.299 211 V C -0.907 174.429 176.094 -1.263 0.000 1.035 211 V CA -0.603 61.003 62.300 -1.156 0.000 0.889 211 V CB 1.005 31.744 31.823 -1.806 0.000 0.988 211 V HN 0.648 nan 8.190 nan 0.000 0.440 212 Y N 0.592 120.476 120.300 -0.693 0.000 2.499 212 Y HA 0.486 5.036 4.550 0.000 0.000 0.347 212 Y C 0.736 176.366 175.900 -0.450 0.000 0.987 212 Y CA -0.922 56.791 58.100 -0.645 0.000 1.044 212 Y CB 1.845 39.680 38.460 -1.042 0.000 1.245 212 Y HN 0.536 nan 8.280 nan 0.000 0.461 213 T N 2.599 117.142 114.554 -0.017 0.000 2.870 213 T HA 0.063 4.413 4.350 0.000 0.000 0.300 213 T C 0.014 174.886 174.700 0.287 0.000 0.989 213 T CA -0.523 61.646 62.100 0.114 0.000 1.139 213 T CB 0.187 69.085 68.868 0.050 0.000 0.920 213 T HN 0.373 nan 8.240 nan 0.000 0.537 214 K N 4.074 124.733 120.400 0.431 0.000 2.183 214 K HA 0.195 4.515 4.320 0.000 0.000 0.272 214 K C 1.075 177.958 176.600 0.470 0.000 1.113 214 K CA -0.323 56.300 56.287 0.560 0.000 0.949 214 K CB -0.011 32.754 32.500 0.441 0.000 1.365 214 K HN 0.398 nan 8.250 nan 0.000 0.420 215 V N 3.215 123.378 119.914 0.416 0.000 2.324 215 V HA -0.381 3.739 4.120 0.000 0.000 0.250 215 V C 2.362 178.633 176.094 0.295 0.000 1.060 215 V CA 2.095 64.618 62.300 0.371 0.000 1.042 215 V CB -0.996 30.966 31.823 0.233 0.000 0.650 215 V HN 0.998 nan 8.190 nan 0.000 0.450 216 c N 0.280 118.976 118.600 0.161 0.000 2.409 216 c HA -0.094 4.476 4.570 0.000 0.000 0.288 216 c C 2.257 176.363 174.090 0.026 0.000 1.395 216 c CA 0.702 57.074 56.329 0.070 0.000 1.792 216 c CB -1.780 40.735 42.510 0.008 0.000 1.847 216 c HN 0.578 nan 8.230 nan 0.000 0.534 217 N N 0.054 118.737 118.700 -0.029 0.000 2.457 217 N HA 0.050 4.790 4.740 0.000 0.000 0.180 217 N C 0.750 176.006 175.510 -0.423 0.000 1.050 217 N CA 0.983 53.862 53.050 -0.284 0.000 0.906 217 N CB -0.363 37.808 38.487 -0.527 0.000 0.968 217 N HN 0.758 nan 8.380 nan 0.000 0.445 218 Y N -0.848 119.525 120.300 0.121 0.000 2.555 218 Y HA 0.260 4.810 4.550 0.000 0.000 0.259 218 Y C 1.757 177.800 175.900 0.239 0.000 1.179 218 Y CA -0.273 57.957 58.100 0.217 0.000 1.230 218 Y CB 0.208 38.816 38.460 0.246 0.000 1.146 218 Y HN -0.199 nan 8.280 nan 0.000 0.526 219 V N -0.195 119.851 119.914 0.221 0.000 2.343 219 V HA -0.283 3.837 4.120 0.000 0.000 0.247 219 V C 2.244 178.403 176.094 0.110 0.000 1.051 219 V CA 2.455 64.840 62.300 0.142 0.000 1.036 219 V CB -0.707 31.163 31.823 0.078 0.000 0.654 219 V HN 0.574 nan 8.190 nan 0.000 0.451 220 S N -1.303 114.467 115.700 0.117 0.000 2.387 220 S HA -0.244 4.226 4.470 0.000 0.000 0.226 220 S C 1.661 176.325 174.600 0.107 0.000 1.026 220 S CA 1.170 59.417 58.200 0.079 0.000 0.972 220 S CB -0.786 62.452 63.200 0.064 0.000 0.814 220 S HN 0.730 nan 8.310 nan 0.000 0.477 221 W N 2.404 123.738 121.300 0.058 0.000 2.355 221 W HA 0.031 4.691 4.660 0.000 0.000 0.309 221 W C 1.740 178.272 176.519 0.022 0.000 1.206 221 W CA 1.210 58.600 57.345 0.075 0.000 1.284 221 W CB -0.458 29.123 29.460 0.201 0.000 1.145 221 W HN 0.227 nan 8.180 nan 0.000 0.502 222 I N 0.991 121.546 120.570 -0.025 0.000 2.142 222 I HA -0.368 3.802 4.170 0.000 0.000 0.240 222 I C 2.541 178.419 176.117 -0.397 0.000 1.078 222 I CA 1.483 62.589 61.300 -0.324 0.000 1.343 222 I CB -0.657 37.318 38.000 -0.042 0.000 1.046 222 I HN -0.125 nan 8.210 nan 0.000 0.405 223 K N 0.629 120.895 120.400 -0.223 0.000 2.063 223 K HA -0.213 4.107 4.320 0.000 0.000 0.208 223 K C 2.090 178.537 176.600 -0.254 0.000 1.048 223 K CA 1.634 57.795 56.287 -0.210 0.000 0.928 223 K CB -0.545 31.891 32.500 -0.107 0.000 0.713 223 K HN 0.458 nan 8.250 nan 0.000 0.442 224 Q N -0.108 119.550 119.800 -0.237 0.000 2.123 224 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 224 Q C 2.114 177.926 176.000 -0.313 0.000 0.966 224 Q CA 1.620 57.293 55.803 -0.216 0.000 0.845 224 Q CB -0.129 28.536 28.738 -0.122 0.000 0.907 224 Q HN 0.264 nan 8.270 nan 0.000 0.439 225 T N 1.047 115.292 114.554 -0.515 0.000 2.708 225 T HA -0.110 4.240 4.350 0.000 0.000 0.266 225 T C 1.781 176.125 174.700 -0.595 0.000 1.037 225 T CA 0.902 62.641 62.100 -0.602 0.000 1.146 225 T CB -0.186 68.064 68.868 -1.030 0.000 0.865 225 T HN 0.202 nan 8.240 nan 0.000 0.435 226 I N 1.141 121.225 120.570 -0.809 0.000 2.208 226 I HA -0.215 3.956 4.170 0.000 0.000 0.245 226 I C 2.768 178.610 176.117 -0.459 0.000 1.097 226 I CA 1.219 61.876 61.300 -1.072 0.000 1.363 226 I CB -0.410 36.916 38.000 -1.123 0.000 1.051 226 I HN 0.214 nan 8.210 nan 0.000 0.413 227 A N -0.806 121.832 122.820 -0.303 0.000 2.119 227 A HA -0.088 4.232 4.320 0.000 0.000 0.217 227 A C 2.133 179.671 177.584 -0.077 0.000 1.153 227 A CA 1.438 53.391 52.037 -0.140 0.000 0.692 227 A CB -0.241 18.686 19.000 -0.122 0.000 0.799 227 A HN 0.380 nan 8.150 nan 0.000 0.458 228 S N -0.069 115.569 115.700 -0.104 0.000 2.568 228 S HA 0.224 4.694 4.470 0.000 0.000 0.232 228 S C 0.252 174.861 174.600 0.016 0.000 0.975 228 S CA -0.557 57.619 58.200 -0.041 0.000 0.949 228 S CB -0.063 63.103 63.200 -0.057 0.000 0.829 228 S HN 0.572 nan 8.310 nan 0.000 0.479 229 N N 0.000 118.745 118.700 0.074 0.000 1.763 229 N HA 0.000 4.740 4.740 0.000 0.000 0.220 229 N CA 0.000 53.181 53.050 0.218 0.000 0.885 229 N CB 0.000 38.672 38.487 0.308 0.000 1.341 229 N HN 0.000 nan 8.380 nan 0.000 0.667