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 2d5k_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASNQQDVVKE LNQQVANWTV AYTKLHNFHW YVKGPNFFSL HVKFEELYNE DATA SEQUENCE ASQYVDELAE RILAVGGNPV GTLTECLEQS IVKEAAKGYS AEQMVEELSQ DATA SEQUENCE DFTNISKQLE NAIEIAGNAG DDVSEDMFIG MQTSVDKHNW MFKSYLSLE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 S N 1.741 117.447 115.700 0.010 0.000 2.579 3 S HA 0.438 4.908 4.470 0.000 0.000 0.275 3 S C 0.637 175.247 174.600 0.016 0.000 1.345 3 S CA 0.335 58.543 58.200 0.014 0.000 1.031 3 S CB 0.414 63.625 63.200 0.018 0.000 0.892 3 S HN 1.032 nan 8.310 nan 0.000 0.529 4 N N 0.545 119.256 118.700 0.018 0.000 2.653 4 N HA 0.336 5.076 4.740 0.000 0.000 0.294 4 N C 0.451 175.975 175.510 0.024 0.000 1.305 4 N CA -0.947 52.114 53.050 0.018 0.000 0.827 4 N CB 0.065 38.560 38.487 0.014 0.000 1.415 4 N HN 0.367 nan 8.380 nan 0.000 0.546 5 Q N -0.659 119.154 119.800 0.021 0.000 2.096 5 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 5 Q C 1.374 177.390 176.000 0.028 0.000 0.982 5 Q CA 2.052 57.869 55.803 0.024 0.000 0.850 5 Q CB -0.310 28.437 28.738 0.015 0.000 0.901 5 Q HN 0.677 nan 8.270 nan 0.000 0.422 6 Q N 0.408 120.221 119.800 0.022 0.000 2.135 6 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 6 Q C 1.682 177.699 176.000 0.030 0.000 0.981 6 Q CA 1.726 57.542 55.803 0.023 0.000 0.856 6 Q CB -0.269 28.479 28.738 0.016 0.000 0.902 6 Q HN 0.491 nan 8.270 nan 0.000 0.425 7 D N -0.659 119.758 120.400 0.029 0.000 2.144 7 D HA -0.103 4.537 4.640 0.000 0.000 0.199 7 D C 1.828 178.160 176.300 0.052 0.000 0.984 7 D CA 1.012 55.031 54.000 0.031 0.000 0.834 7 D CB 0.018 40.832 40.800 0.024 0.000 0.955 7 D HN 0.113 nan 8.370 nan 0.000 0.465 8 V N 0.845 120.801 119.914 0.070 0.000 2.358 8 V HA -0.171 3.949 4.120 0.000 0.000 0.246 8 V C 2.710 178.883 176.094 0.133 0.000 1.047 8 V CA 0.824 63.198 62.300 0.124 0.000 1.035 8 V CB -0.431 31.461 31.823 0.114 0.000 0.658 8 V HN 0.038 nan 8.190 nan 0.000 0.452 9 V N 0.222 120.184 119.914 0.080 0.000 2.392 9 V HA -0.259 3.861 4.120 0.000 0.000 0.249 9 V C 2.613 178.753 176.094 0.078 0.000 1.059 9 V CA 2.043 64.384 62.300 0.068 0.000 1.051 9 V CB -0.712 31.135 31.823 0.039 0.000 0.658 9 V HN 0.493 nan 8.190 nan 0.000 0.455 10 K N 0.089 120.527 120.400 0.064 0.000 2.057 10 K HA -0.199 4.121 4.320 0.000 0.000 0.207 10 K C 2.082 178.721 176.600 0.065 0.000 1.049 10 K CA 1.591 57.908 56.287 0.050 0.000 0.931 10 K CB -0.186 32.332 32.500 0.030 0.000 0.714 10 K HN 0.435 nan 8.250 nan 0.000 0.440 11 E N 0.878 121.131 120.200 0.088 0.000 2.106 11 E HA -0.111 4.239 4.350 0.000 0.000 0.192 11 E C 2.269 179.012 176.600 0.240 0.000 0.984 11 E CA 0.660 57.107 56.400 0.079 0.000 0.806 11 E CB -0.222 29.480 29.700 0.004 0.000 0.750 11 E HN 0.316 nan 8.360 nan 0.000 0.458 12 L N 1.160 122.587 121.223 0.339 0.000 2.027 12 L HA -0.163 4.177 4.340 0.000 0.000 0.206 12 L C 2.162 179.140 176.870 0.180 0.000 1.074 12 L CA 0.922 55.942 54.840 0.300 0.000 0.745 12 L CB -0.397 41.740 42.059 0.129 0.000 0.898 12 L HN 0.067 nan 8.230 nan 0.000 0.433 13 N N -0.298 118.473 118.700 0.119 0.000 2.244 13 N HA -0.216 4.525 4.740 0.000 0.000 0.183 13 N C 1.851 177.411 175.510 0.084 0.000 1.016 13 N CA 0.963 54.063 53.050 0.084 0.000 0.866 13 N CB -0.104 38.416 38.487 0.055 0.000 0.980 13 N HN 0.291 nan 8.380 nan 0.000 0.430 14 Q N 1.009 120.857 119.800 0.080 0.000 2.096 14 Q HA -0.117 4.224 4.340 0.000 0.000 0.204 14 Q C 1.626 177.673 176.000 0.078 0.000 0.982 14 Q CA 1.555 57.388 55.803 0.050 0.000 0.850 14 Q CB -0.099 28.650 28.738 0.018 0.000 0.901 14 Q HN 0.218 nan 8.270 nan 0.000 0.422 15 Q N -0.763 119.130 119.800 0.156 0.000 2.137 15 Q HA -0.005 4.335 4.340 0.000 0.000 0.198 15 Q C 2.249 178.442 176.000 0.322 0.000 0.960 15 Q CA 1.180 57.146 55.803 0.273 0.000 0.847 15 Q CB -0.290 28.664 28.738 0.360 0.000 0.915 15 Q HN 0.330 nan 8.270 nan 0.000 0.448 16 V N 1.433 121.473 119.914 0.210 0.000 2.343 16 V HA -0.264 3.856 4.120 0.000 0.000 0.247 16 V C 2.363 178.544 176.094 0.145 0.000 1.051 16 V CA 1.830 64.235 62.300 0.175 0.000 1.036 16 V CB -1.088 30.795 31.823 0.100 0.000 0.654 16 V HN 0.312 nan 8.190 nan 0.000 0.451 17 A N 0.430 123.306 122.820 0.092 0.000 1.855 17 A HA -0.217 4.103 4.320 0.000 0.000 0.215 17 A C 2.096 179.685 177.584 0.009 0.000 1.191 17 A CA 1.971 54.033 52.037 0.042 0.000 0.613 17 A CB -0.717 18.294 19.000 0.018 0.000 0.829 17 A HN 0.574 nan 8.150 nan 0.000 0.442 18 N N -0.687 117.993 118.700 -0.033 0.000 2.036 18 N HA -0.214 4.527 4.740 0.000 0.000 0.195 18 N C 1.446 176.781 175.510 -0.292 0.000 1.037 18 N CA 1.742 54.663 53.050 -0.215 0.000 0.855 18 N CB -0.630 37.636 38.487 -0.368 0.000 1.033 18 N HN 0.766 nan 8.380 nan 0.000 0.423 19 W N 0.941 122.262 121.300 0.036 0.000 2.584 19 W HA 0.058 4.718 4.660 0.000 0.000 0.264 19 W C 2.277 178.856 176.519 0.100 0.000 1.264 19 W CA 0.528 57.924 57.345 0.085 0.000 1.306 19 W CB -0.503 29.034 29.460 0.129 0.000 1.110 19 W HN -0.015 nan 8.180 nan 0.000 0.606 20 T N 0.042 114.717 114.554 0.202 0.000 2.812 20 T HA -0.149 4.201 4.350 0.000 0.000 0.264 20 T C 1.906 176.673 174.700 0.112 0.000 1.042 20 T CA 1.439 63.618 62.100 0.131 0.000 1.140 20 T CB -0.550 68.354 68.868 0.060 0.000 0.870 20 T HN -0.133 nan 8.240 nan 0.000 0.445 21 V N 1.803 121.736 119.914 0.032 0.000 2.358 21 V HA -0.119 4.002 4.120 0.000 0.000 0.246 21 V C 2.896 178.960 176.094 -0.050 0.000 1.047 21 V CA 1.626 63.911 62.300 -0.026 0.000 1.035 21 V CB -1.170 30.609 31.823 -0.074 0.000 0.658 21 V HN 0.502 nan 8.190 nan 0.000 0.452 22 A N -0.862 121.919 122.820 -0.066 0.000 1.933 22 A HA -0.276 4.044 4.320 0.000 0.000 0.218 22 A C 2.145 179.756 177.584 0.044 0.000 1.175 22 A CA 2.002 53.986 52.037 -0.087 0.000 0.628 22 A CB -0.796 18.089 19.000 -0.191 0.000 0.814 22 A HN 0.643 nan 8.150 nan 0.000 0.444 23 Y N 1.144 121.478 120.300 0.057 0.000 2.114 23 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 23 Y C 2.614 178.515 175.900 0.002 0.000 1.165 23 Y CA 2.485 60.643 58.100 0.096 0.000 1.148 23 Y CB -0.652 37.856 38.460 0.080 0.000 0.972 23 Y HN 0.296 nan 8.280 nan 0.000 0.504 24 T N -0.021 114.492 114.554 -0.067 0.000 2.896 24 T HA -0.121 4.229 4.350 0.000 0.000 0.263 24 T C 1.817 176.336 174.700 -0.302 0.000 1.050 24 T CA 1.402 63.359 62.100 -0.239 0.000 1.140 24 T CB -0.194 68.608 68.868 -0.109 0.000 0.877 24 T HN 0.265 nan 8.240 nan 0.000 0.457 25 K N 0.850 121.059 120.400 -0.318 0.000 2.097 25 K HA 0.049 4.369 4.320 0.000 0.000 0.206 25 K C 2.021 178.153 176.600 -0.780 0.000 1.049 25 K CA 0.972 56.922 56.287 -0.561 0.000 0.933 25 K CB -0.241 31.901 32.500 -0.596 0.000 0.717 25 K HN 0.269 nan 8.250 nan 0.000 0.442 26 L N -0.171 120.749 121.223 -0.506 0.000 2.201 26 L HA -0.140 4.200 4.340 0.000 0.000 0.212 26 L C 2.023 178.678 176.870 -0.359 0.000 1.105 26 L CA 1.042 55.639 54.840 -0.406 0.000 0.775 26 L CB -0.332 41.679 42.059 -0.080 0.000 0.913 26 L HN 0.287 nan 8.230 nan 0.000 0.440 27 H N -0.906 117.774 119.070 -0.649 0.000 2.357 27 H HA -0.130 4.426 4.556 0.000 0.000 0.301 27 H C 2.224 176.887 175.328 -1.109 0.000 1.082 27 H CA 1.510 56.905 56.048 -1.087 0.000 1.342 27 H CB -0.027 28.835 29.762 -1.500 0.000 1.389 27 H HN 0.227 nan 8.280 nan 0.000 0.511 28 N N 0.356 118.756 118.700 -0.500 0.000 2.069 28 N HA -0.181 4.559 4.740 0.000 0.000 0.191 28 N C 1.467 177.143 175.510 0.277 0.000 1.031 28 N CA 1.335 54.403 53.050 0.030 0.000 0.852 28 N CB -0.213 38.285 38.487 0.018 0.000 1.018 28 N HN 0.169 nan 8.380 nan 0.000 0.423 29 F N 1.033 120.867 119.950 -0.194 0.000 2.186 29 F HA -0.074 4.453 4.527 0.000 0.000 0.299 29 F C 2.561 178.357 175.800 -0.006 0.000 1.090 29 F CA 0.912 58.740 58.000 -0.286 0.000 1.307 29 F CB -1.609 36.785 39.000 -1.011 0.000 1.019 29 F HN 0.327 nan 8.300 nan 0.000 0.489 30 H N -1.010 118.090 119.070 0.049 0.000 2.387 30 H HA -0.204 4.352 4.556 0.000 0.000 0.299 30 H C 1.910 177.431 175.328 0.322 0.000 1.099 30 H CA 2.374 58.515 56.048 0.156 0.000 1.315 30 H CB -0.270 29.396 29.762 -0.159 0.000 1.380 30 H HN 0.073 nan 8.280 nan 0.000 0.513 31 W N -0.637 120.757 121.300 0.157 0.000 2.481 31 W HA 0.014 4.675 4.660 0.000 0.000 0.293 31 W C 1.372 177.836 176.519 -0.092 0.000 1.201 31 W CA 0.416 57.721 57.345 -0.067 0.000 1.328 31 W CB -1.075 28.238 29.460 -0.244 0.000 1.112 31 W HN 0.265 nan 8.180 nan 0.000 0.546 32 Y N -0.187 120.356 120.300 0.406 0.000 2.482 32 Y HA 0.160 4.710 4.550 0.000 0.000 0.270 32 Y C 1.206 177.247 175.900 0.234 0.000 1.152 32 Y CA -0.341 57.926 58.100 0.279 0.000 1.292 32 Y CB -0.768 37.834 38.460 0.236 0.000 1.070 32 Y HN -0.443 nan 8.280 nan 0.000 0.528 33 V N 2.284 122.437 119.914 0.399 0.000 2.673 33 V HA 0.053 4.173 4.120 0.000 0.000 0.303 33 V C -0.120 176.189 176.094 0.359 0.000 1.046 33 V CA 0.081 62.580 62.300 0.331 0.000 1.126 33 V CB 0.418 32.450 31.823 0.349 0.000 0.934 33 V HN 0.275 nan 8.190 nan 0.000 0.487 34 K N 4.073 124.619 120.400 0.242 0.000 2.466 34 K HA 0.830 5.150 4.320 0.000 0.000 0.260 34 K C -0.163 176.511 176.600 0.125 0.000 1.011 34 K CA -0.274 56.117 56.287 0.174 0.000 0.871 34 K CB 2.155 34.712 32.500 0.095 0.000 1.404 34 K HN 1.223 nan 8.250 nan 0.000 0.450 35 G N 0.671 109.511 108.800 0.066 0.000 2.525 35 G HA2 -0.125 3.835 3.960 0.000 0.000 0.685 35 G HA3 -0.125 3.835 3.960 0.000 0.000 0.685 35 G C -2.219 172.719 174.900 0.064 0.000 1.290 35 G CA -0.777 44.356 45.100 0.056 0.000 0.915 35 G HN 0.417 nan 8.290 nan 0.000 0.548 36 P HA -0.045 nan 4.420 nan 0.000 0.223 36 P C 0.782 178.154 177.300 0.120 0.000 1.144 36 P CA 1.047 64.198 63.100 0.084 0.000 0.783 36 P CB 0.030 31.771 31.700 0.068 0.000 0.771 37 N N -1.099 117.672 118.700 0.118 0.000 2.251 37 N HA 0.039 4.779 4.740 0.000 0.000 0.217 37 N C 1.093 176.627 175.510 0.041 0.000 1.124 37 N CA -0.294 52.826 53.050 0.117 0.000 0.843 37 N CB -0.510 38.084 38.487 0.179 0.000 1.024 37 N HN 0.122 nan 8.380 nan 0.000 0.501 38 F N 1.411 121.285 119.950 -0.126 0.000 2.065 38 F HA -0.239 4.288 4.527 0.000 0.000 0.298 38 F C 1.573 177.231 175.800 -0.237 0.000 1.112 38 F CA 1.660 59.508 58.000 -0.255 0.000 1.212 38 F CB -0.283 38.417 39.000 -0.499 0.000 0.975 38 F HN -0.133 nan 8.300 nan 0.000 0.476 39 F N 0.419 120.389 119.950 0.033 0.000 2.095 39 F HA -0.199 4.328 4.527 0.000 0.000 0.298 39 F C 2.767 178.479 175.800 -0.146 0.000 1.104 39 F CA 1.666 59.633 58.000 -0.056 0.000 1.232 39 F CB -1.495 37.566 39.000 0.101 0.000 0.987 39 F HN -0.080 nan 8.300 nan 0.000 0.475 40 S N 0.342 116.067 115.700 0.041 0.000 2.355 40 S HA -0.115 4.355 4.470 0.000 0.000 0.222 40 S C 2.184 176.627 174.600 -0.263 0.000 1.031 40 S CA 1.124 59.282 58.200 -0.070 0.000 0.993 40 S CB -0.587 62.590 63.200 -0.037 0.000 0.859 40 S HN 0.254 nan 8.310 nan 0.000 0.453 41 L N 0.750 121.737 121.223 -0.395 0.000 2.093 41 L HA -0.119 4.222 4.340 0.000 0.000 0.208 41 L C 2.568 178.981 176.870 -0.762 0.000 1.085 41 L CA 1.355 55.734 54.840 -0.768 0.000 0.755 41 L CB -0.784 40.830 42.059 -0.741 0.000 0.904 41 L HN 0.498 nan 8.230 nan 0.000 0.435 42 H N 0.120 118.814 119.070 -0.627 0.000 2.352 42 H HA -0.163 4.393 4.556 0.000 0.000 0.299 42 H C 2.146 177.393 175.328 -0.136 0.000 1.097 42 H CA 2.188 57.963 56.048 -0.455 0.000 1.311 42 H CB 0.346 29.532 29.762 -0.960 0.000 1.377 42 H HN 0.128 nan 8.280 nan 0.000 0.504 43 V N 1.098 120.865 119.914 -0.245 0.000 2.323 43 V HA -0.179 3.941 4.120 0.000 0.000 0.244 43 V C 2.628 178.549 176.094 -0.288 0.000 1.041 43 V CA 1.939 64.101 62.300 -0.229 0.000 1.025 43 V CB -0.497 31.262 31.823 -0.107 0.000 0.656 43 V HN 0.236 nan 8.190 nan 0.000 0.451 44 K N 0.468 120.669 120.400 -0.332 0.000 2.063 44 K HA -0.171 4.149 4.320 0.000 0.000 0.208 44 K C 1.748 178.198 176.600 -0.251 0.000 1.048 44 K CA 1.853 57.953 56.287 -0.312 0.000 0.928 44 K CB -0.583 31.684 32.500 -0.389 0.000 0.713 44 K HN 0.341 nan 8.250 nan 0.000 0.442 45 F N 1.151 120.965 119.950 -0.227 0.000 2.216 45 F HA -0.018 4.509 4.527 0.000 0.000 0.300 45 F C 2.295 177.725 175.800 -0.618 0.000 1.085 45 F CA 1.269 59.116 58.000 -0.256 0.000 1.326 45 F CB -0.762 38.174 39.000 -0.106 0.000 1.027 45 F HN 0.312 nan 8.300 nan 0.000 0.497 46 E N 0.479 120.250 120.200 -0.715 0.000 2.072 46 E HA -0.174 4.176 4.350 0.000 0.000 0.190 46 E C 1.929 177.900 176.600 -1.047 0.000 0.982 46 E CA 1.150 56.602 56.400 -1.580 0.000 0.803 46 E CB -0.023 29.008 29.700 -1.116 0.000 0.755 46 E HN 0.461 nan 8.360 nan 0.000 0.453 47 E N 0.504 120.396 120.200 -0.514 0.000 2.118 47 E HA -0.200 4.150 4.350 0.000 0.000 0.195 47 E C 2.277 178.748 176.600 -0.215 0.000 0.992 47 E CA 0.996 57.224 56.400 -0.287 0.000 0.804 47 E CB -0.073 29.530 29.700 -0.162 0.000 0.741 47 E HN 0.345 nan 8.360 nan 0.000 0.458 48 L N 0.573 121.683 121.223 -0.189 0.000 2.056 48 L HA -0.186 4.154 4.340 0.000 0.000 0.207 48 L C 2.697 179.623 176.870 0.093 0.000 1.078 48 L CA 1.194 56.026 54.840 -0.013 0.000 0.749 48 L CB -0.586 41.543 42.059 0.117 0.000 0.901 48 L HN 0.295 nan 8.230 nan 0.000 0.433 49 Y N -1.376 118.915 120.300 -0.016 0.000 2.373 49 Y HA 0.005 4.555 4.550 0.000 0.000 0.293 49 Y C 2.155 178.143 175.900 0.148 0.000 1.129 49 Y CA 0.246 58.363 58.100 0.028 0.000 1.226 49 Y CB -1.253 37.010 38.460 -0.328 0.000 1.000 49 Y HN 0.091 nan 8.280 nan 0.000 0.549 50 N N 1.126 119.930 118.700 0.173 0.000 2.188 50 N HA -0.178 4.562 4.740 0.000 0.000 0.184 50 N C 1.817 177.354 175.510 0.045 0.000 1.018 50 N CA 1.570 54.721 53.050 0.168 0.000 0.858 50 N CB -0.317 38.169 38.487 -0.003 0.000 0.989 50 N HN 0.744 nan 8.380 nan 0.000 0.426 51 E N 0.643 120.819 120.200 -0.041 0.000 2.106 51 E HA -0.039 4.311 4.350 0.000 0.000 0.192 51 E C 1.801 178.178 176.600 -0.372 0.000 0.984 51 E CA 0.886 57.138 56.400 -0.247 0.000 0.806 51 E CB 0.001 29.582 29.700 -0.198 0.000 0.750 51 E HN 0.283 nan 8.360 nan 0.000 0.458 52 A N 0.979 123.813 122.820 0.024 0.000 1.902 52 A HA -0.224 4.096 4.320 0.000 0.000 0.217 52 A C 2.376 180.049 177.584 0.150 0.000 1.181 52 A CA 2.129 54.315 52.037 0.247 0.000 0.623 52 A CB -0.902 18.510 19.000 0.686 0.000 0.818 52 A HN 0.472 nan 8.150 nan 0.000 0.443 53 S N -0.303 115.486 115.700 0.148 0.000 2.382 53 S HA -0.261 4.209 4.470 0.000 0.000 0.228 53 S C 1.931 176.491 174.600 -0.067 0.000 1.027 53 S CA 1.442 59.633 58.200 -0.016 0.000 0.991 53 S CB -0.607 62.589 63.200 -0.007 0.000 0.823 53 S HN 0.697 nan 8.310 nan 0.000 0.469 54 Q N -0.273 119.446 119.800 -0.135 0.000 2.084 54 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 54 Q C 1.929 177.841 176.000 -0.145 0.000 0.978 54 Q CA 1.601 57.297 55.803 -0.178 0.000 0.844 54 Q CB -0.384 28.187 28.738 -0.278 0.000 0.898 54 Q HN 0.652 nan 8.270 nan 0.000 0.426 55 Y N 0.110 120.305 120.300 -0.175 0.000 2.145 55 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 55 Y C 2.396 178.211 175.900 -0.141 0.000 1.145 55 Y CA 0.406 58.354 58.100 -0.252 0.000 1.148 55 Y CB -0.867 37.245 38.460 -0.579 0.000 0.981 55 Y HN -0.109 nan 8.280 nan 0.000 0.507 56 V N 0.296 120.267 119.914 0.095 0.000 2.282 56 V HA -0.321 3.799 4.120 0.000 0.000 0.249 56 V C 2.078 178.184 176.094 0.020 0.000 1.057 56 V CA 2.370 64.715 62.300 0.075 0.000 1.032 56 V CB -0.632 31.219 31.823 0.047 0.000 0.645 56 V HN 0.320 nan 8.190 nan 0.000 0.447 57 D N -0.571 119.822 120.400 -0.011 0.000 2.123 57 D HA -0.183 4.457 4.640 0.000 0.000 0.200 57 D C 2.242 178.530 176.300 -0.020 0.000 0.976 57 D CA 1.418 55.404 54.000 -0.024 0.000 0.831 57 D CB -0.093 40.683 40.800 -0.039 0.000 0.974 57 D HN 0.553 nan 8.370 nan 0.000 0.469 58 E N -0.123 120.067 120.200 -0.016 0.000 2.038 58 E HA -0.175 4.176 4.350 0.000 0.000 0.195 58 E C 2.248 178.824 176.600 -0.039 0.000 1.000 58 E CA 0.916 57.301 56.400 -0.024 0.000 0.803 58 E CB -0.154 29.541 29.700 -0.008 0.000 0.750 58 E HN 0.329 nan 8.360 nan 0.000 0.448 59 L N 0.290 121.494 121.223 -0.030 0.000 2.093 59 L HA -0.104 4.236 4.340 0.000 0.000 0.208 59 L C 2.739 179.592 176.870 -0.028 0.000 1.085 59 L CA 0.890 55.699 54.840 -0.052 0.000 0.755 59 L CB -0.577 41.471 42.059 -0.018 0.000 0.904 59 L HN 0.226 nan 8.230 nan 0.000 0.435 60 A N 0.190 123.006 122.820 -0.006 0.000 1.902 60 A HA -0.186 4.134 4.320 0.000 0.000 0.217 60 A C 2.112 179.687 177.584 -0.016 0.000 1.181 60 A CA 1.410 53.444 52.037 -0.004 0.000 0.623 60 A CB -0.353 18.646 19.000 -0.001 0.000 0.818 60 A HN 0.451 nan 8.150 nan 0.000 0.443 61 E N -1.040 119.145 120.200 -0.024 0.000 2.358 61 E HA -0.132 4.218 4.350 0.000 0.000 0.195 61 E C 2.087 178.667 176.600 -0.034 0.000 1.010 61 E CA 0.728 57.112 56.400 -0.026 0.000 0.856 61 E CB -0.033 29.651 29.700 -0.027 0.000 0.795 61 E HN 0.471 nan 8.360 nan 0.000 0.504 62 R N 1.553 122.025 120.500 -0.047 0.000 2.075 62 R HA -0.006 4.334 4.340 0.000 0.000 0.226 62 R C 1.934 178.206 176.300 -0.045 0.000 1.114 62 R CA 0.969 57.033 56.100 -0.061 0.000 0.972 62 R CB -0.502 29.735 30.300 -0.105 0.000 0.869 62 R HN 0.103 nan 8.270 nan 0.000 0.437 63 I N 0.556 121.106 120.570 -0.034 0.000 2.264 63 I HA -0.299 3.871 4.170 0.000 0.000 0.248 63 I C 1.903 178.012 176.117 -0.012 0.000 1.111 63 I CA 1.283 62.574 61.300 -0.015 0.000 1.382 63 I CB -0.235 37.764 38.000 -0.001 0.000 1.060 63 I HN 0.168 nan 8.210 nan 0.000 0.418 64 L N 0.366 121.580 121.223 -0.015 0.000 2.056 64 L HA -0.148 4.192 4.340 0.000 0.000 0.207 64 L C 2.772 179.633 176.870 -0.014 0.000 1.078 64 L CA 1.180 56.013 54.840 -0.012 0.000 0.749 64 L CB -0.691 41.360 42.059 -0.013 0.000 0.901 64 L HN 0.205 nan 8.230 nan 0.000 0.433 65 A N -0.073 122.735 122.820 -0.020 0.000 2.070 65 A HA -0.091 4.229 4.320 0.000 0.000 0.220 65 A C 1.902 179.475 177.584 -0.018 0.000 1.159 65 A CA 1.589 53.613 52.037 -0.021 0.000 0.656 65 A CB -0.588 18.395 19.000 -0.028 0.000 0.800 65 A HN 0.360 nan 8.150 nan 0.000 0.453 66 V N -4.593 115.312 119.914 -0.016 0.000 3.376 66 V HA 0.579 4.699 4.120 0.000 0.000 0.313 66 V C 1.115 177.206 176.094 -0.005 0.000 1.393 66 V CA 0.454 62.748 62.300 -0.011 0.000 1.125 66 V CB -0.779 31.038 31.823 -0.010 0.000 1.037 66 V HN 1.353 nan 8.190 nan 0.000 0.440 67 G N -0.497 108.299 108.800 -0.006 0.000 2.143 67 G HA2 -0.122 3.838 3.960 0.000 0.000 0.248 67 G HA3 -0.122 3.838 3.960 0.000 0.000 0.248 67 G C 0.527 175.427 174.900 -0.000 0.000 0.991 67 G CA 0.201 45.299 45.100 -0.003 0.000 0.689 67 G HN 1.368 nan 8.290 nan 0.000 0.522 68 G N -0.795 108.005 108.800 0.000 0.000 2.557 68 G HA2 0.568 4.528 3.960 0.000 0.000 0.302 68 G HA3 0.568 4.528 3.960 0.000 0.000 0.302 68 G C -0.336 174.566 174.900 0.003 0.000 1.311 68 G CA -0.642 44.461 45.100 0.004 0.000 1.030 68 G HN 0.384 nan 8.290 nan 0.000 0.509 69 N N 1.028 119.732 118.700 0.006 0.000 2.511 69 N HA 0.379 5.119 4.740 0.000 0.000 0.249 69 N C -2.820 172.695 175.510 0.009 0.000 0.971 69 N CA -0.985 52.068 53.050 0.006 0.000 0.938 69 N CB 2.255 40.745 38.487 0.005 0.000 1.131 69 N HN 0.182 nan 8.380 nan 0.000 0.505 70 P HA -0.003 nan 4.420 nan 0.000 0.271 70 P C -0.285 177.021 177.300 0.011 0.000 1.216 70 P CA -0.532 62.575 63.100 0.011 0.000 0.771 70 P CB 0.627 32.330 31.700 0.005 0.000 0.864 71 V N 0.941 120.865 119.914 0.017 0.000 2.475 71 V HA 0.273 4.393 4.120 0.000 0.000 0.292 71 V C 1.276 177.375 176.094 0.008 0.000 1.003 71 V CA 0.513 62.821 62.300 0.014 0.000 1.120 71 V CB -0.460 31.375 31.823 0.019 0.000 0.937 71 V HN 0.755 nan 8.190 nan 0.000 0.476 72 G N 3.512 112.313 108.800 0.002 0.000 3.605 72 G HA2 0.467 4.427 3.960 0.000 0.000 0.277 72 G HA3 0.467 4.427 3.960 0.000 0.000 0.277 72 G C 0.434 175.331 174.900 -0.005 0.000 1.093 72 G CA 0.447 45.545 45.100 -0.003 0.000 0.821 72 G HN 1.136 nan 8.290 nan 0.000 0.532 73 T N -2.969 111.584 114.554 -0.003 0.000 2.903 73 T HA 0.470 4.820 4.350 0.000 0.000 0.299 73 T C 1.085 175.783 174.700 -0.003 0.000 1.093 73 T CA -0.746 61.352 62.100 -0.004 0.000 1.002 73 T CB 1.669 70.536 68.868 -0.002 0.000 1.127 73 T HN -0.145 nan 8.240 nan 0.000 0.488 74 L N 0.714 121.935 121.223 -0.003 0.000 2.156 74 L HA -0.007 4.333 4.340 0.000 0.000 0.208 74 L C 2.923 179.791 176.870 -0.003 0.000 1.095 74 L CA 1.257 56.096 54.840 -0.002 0.000 0.770 74 L CB -0.946 41.112 42.059 -0.002 0.000 0.914 74 L HN 0.816 nan 8.230 nan 0.000 0.439 75 T N -0.511 114.041 114.554 -0.003 0.000 2.684 75 T HA -0.204 4.146 4.350 0.000 0.000 0.267 75 T C 1.734 176.431 174.700 -0.003 0.000 1.036 75 T CA 1.502 63.600 62.100 -0.004 0.000 1.148 75 T CB -0.165 68.701 68.868 -0.003 0.000 0.863 75 T HN 0.402 nan 8.240 nan 0.000 0.436 76 E N 0.051 120.251 120.200 -0.001 0.000 2.072 76 E HA -0.093 4.257 4.350 0.000 0.000 0.191 76 E C 2.526 179.126 176.600 0.000 0.000 0.985 76 E CA 1.042 57.442 56.400 0.000 0.000 0.801 76 E CB -0.270 29.431 29.700 0.003 0.000 0.750 76 E HN 0.454 nan 8.360 nan 0.000 0.452 77 C N 0.724 120.025 119.300 0.001 0.000 2.429 77 C HA -0.120 4.340 4.460 0.000 0.000 0.277 77 C C 2.567 177.551 174.990 -0.009 0.000 1.262 77 C CA 0.508 59.526 59.018 0.001 0.000 1.733 77 C CB -0.890 26.853 27.740 0.006 0.000 2.010 77 C HN 0.408 nan 8.230 nan 0.000 0.483 78 L N 0.570 121.786 121.223 -0.012 0.000 2.191 78 L HA -0.170 4.170 4.340 0.000 0.000 0.212 78 L C 2.569 179.428 176.870 -0.018 0.000 1.103 78 L CA 1.478 56.307 54.840 -0.019 0.000 0.769 78 L CB -0.661 41.388 42.059 -0.017 0.000 0.908 78 L HN 0.510 nan 8.230 nan 0.000 0.438 79 E N -0.377 119.816 120.200 -0.012 0.000 2.072 79 E HA -0.201 4.149 4.350 0.000 0.000 0.190 79 E C 2.116 178.709 176.600 -0.012 0.000 0.982 79 E CA 0.958 57.352 56.400 -0.011 0.000 0.803 79 E CB -0.018 29.678 29.700 -0.006 0.000 0.755 79 E HN 0.612 nan 8.360 nan 0.000 0.453 80 Q N 0.602 120.395 119.800 -0.011 0.000 2.250 80 Q HA 0.068 4.408 4.340 0.000 0.000 0.200 80 Q C 1.067 177.053 176.000 -0.022 0.000 0.941 80 Q CA -0.003 55.793 55.803 -0.011 0.000 0.872 80 Q CB 0.279 29.016 28.738 -0.001 0.000 0.965 80 Q HN -0.048 nan 8.270 nan 0.000 0.480 81 S N 1.205 116.887 115.700 -0.030 0.000 2.558 81 S HA -0.012 4.458 4.470 0.000 0.000 0.293 81 S C 1.070 175.634 174.600 -0.061 0.000 1.292 81 S CA -0.249 57.919 58.200 -0.054 0.000 1.063 81 S CB 0.316 63.477 63.200 -0.065 0.000 0.831 81 S HN 0.403 nan 8.310 nan 0.000 0.499 82 I N 3.154 123.676 120.570 -0.079 0.000 3.728 82 I HA 0.326 4.496 4.170 0.000 0.000 0.307 82 I C -0.095 175.973 176.117 -0.082 0.000 1.276 82 I CA -0.215 61.044 61.300 -0.068 0.000 1.285 82 I CB 0.129 38.090 38.000 -0.064 0.000 1.038 82 I HN 0.241 nan 8.210 nan 0.000 0.445 83 V N 4.026 123.869 119.914 -0.119 0.000 2.432 83 V HA 0.285 4.405 4.120 0.000 0.000 0.271 83 V C 0.220 176.252 176.094 -0.104 0.000 1.046 83 V CA -0.408 61.812 62.300 -0.133 0.000 0.945 83 V CB 0.798 32.491 31.823 -0.217 0.000 0.992 83 V HN 0.185 nan 8.190 nan 0.000 0.471 84 K N 3.580 123.931 120.400 -0.082 0.000 2.087 84 K HA 0.465 4.785 4.320 0.000 0.000 0.255 84 K C 0.240 176.777 176.600 -0.106 0.000 0.988 84 K CA -0.564 55.679 56.287 -0.073 0.000 0.915 84 K CB 1.163 33.638 32.500 -0.043 0.000 1.043 84 K HN 0.633 nan 8.250 nan 0.000 0.457 85 E N 0.612 120.752 120.200 -0.101 0.000 2.408 85 E HA 0.159 4.509 4.350 0.000 0.000 0.259 85 E C -0.187 176.315 176.600 -0.163 0.000 1.110 85 E CA -0.271 56.049 56.400 -0.133 0.000 0.929 85 E CB 0.630 30.273 29.700 -0.095 0.000 0.971 85 E HN 0.580 nan 8.360 nan 0.000 0.438 86 A N 1.277 123.963 122.820 -0.224 0.000 2.498 86 A HA 0.398 4.718 4.320 0.000 0.000 0.239 86 A C 0.055 177.496 177.584 -0.237 0.000 1.068 86 A CA 0.288 52.171 52.037 -0.257 0.000 0.766 86 A CB 0.361 19.221 19.000 -0.232 0.000 1.003 86 A HN 0.626 nan 8.150 nan 0.000 0.497 87 A N 2.176 124.767 122.820 -0.381 0.000 2.263 87 A HA 0.669 4.989 4.320 0.000 0.000 0.318 87 A C 0.269 177.705 177.584 -0.246 0.000 1.111 87 A CA -0.657 51.237 52.037 -0.238 0.000 0.901 87 A CB 0.518 19.461 19.000 -0.096 0.000 1.280 87 A HN 0.812 nan 8.150 nan 0.000 0.503 88 K N -0.727 119.621 120.400 -0.088 0.000 2.087 88 K HA 0.493 4.813 4.320 0.000 0.000 0.255 88 K C 0.632 177.275 176.600 0.072 0.000 0.988 88 K CA 0.391 56.633 56.287 -0.074 0.000 0.915 88 K CB 0.930 33.389 32.500 -0.069 0.000 1.043 88 K HN 1.493 nan 8.250 nan 0.000 0.457 89 G N 1.266 110.087 108.800 0.036 0.000 2.198 89 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 89 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 89 G C -0.785 174.227 174.900 0.187 0.000 1.042 89 G CA -0.081 45.073 45.100 0.091 0.000 0.791 89 G HN 0.371 nan 8.290 nan 0.000 0.502 90 Y N 1.516 121.766 120.300 -0.084 0.000 2.316 90 Y HA 0.533 5.083 4.550 0.000 0.000 0.331 90 Y C 1.268 177.104 175.900 -0.107 0.000 1.083 90 Y CA -0.894 57.135 58.100 -0.118 0.000 1.206 90 Y CB 1.320 39.653 38.460 -0.211 0.000 1.195 90 Y HN 0.451 nan 8.280 nan 0.000 0.497 91 S N 1.299 116.976 115.700 -0.038 0.000 2.645 91 S HA 0.524 4.994 4.470 0.000 0.000 0.266 91 S C 1.249 175.831 174.600 -0.030 0.000 1.258 91 S CA -0.341 57.847 58.200 -0.020 0.000 0.990 91 S CB 1.321 64.496 63.200 -0.042 0.000 0.967 91 S HN 0.795 nan 8.310 nan 0.000 0.556 92 A N 0.575 123.409 122.820 0.024 0.000 1.908 92 A HA -0.145 4.175 4.320 0.000 0.000 0.218 92 A C 2.148 179.754 177.584 0.037 0.000 1.181 92 A CA 1.737 53.802 52.037 0.047 0.000 0.627 92 A CB -1.165 17.898 19.000 0.107 0.000 0.818 92 A HN 0.977 nan 8.150 nan 0.000 0.445 93 E N -0.066 120.171 120.200 0.062 0.000 2.077 93 E HA -0.256 4.094 4.350 0.000 0.000 0.193 93 E C 2.107 178.690 176.600 -0.029 0.000 0.989 93 E CA 1.649 58.096 56.400 0.079 0.000 0.800 93 E CB -0.222 29.499 29.700 0.036 0.000 0.746 93 E HN 0.798 nan 8.360 nan 0.000 0.452 94 Q N -0.444 119.283 119.800 -0.121 0.000 2.167 94 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 94 Q C 2.312 178.209 176.000 -0.172 0.000 0.970 94 Q CA 1.399 57.062 55.803 -0.232 0.000 0.855 94 Q CB -0.060 28.380 28.738 -0.497 0.000 0.911 94 Q HN 0.365 nan 8.270 nan 0.000 0.438 95 M N -0.283 119.173 119.600 -0.240 0.000 2.099 95 M HA -0.151 4.329 4.480 0.000 0.000 0.262 95 M C 2.204 178.325 176.300 -0.299 0.000 1.067 95 M CA 1.145 56.092 55.300 -0.589 0.000 1.124 95 M CB -0.156 31.832 32.600 -1.020 0.000 1.353 95 M HN 0.046 nan 8.290 nan 0.000 0.410 96 V N 0.503 120.305 119.914 -0.186 0.000 2.427 96 V HA -0.228 3.892 4.120 0.000 0.000 0.248 96 V C 2.035 178.012 176.094 -0.195 0.000 1.051 96 V CA 1.782 63.934 62.300 -0.246 0.000 1.048 96 V CB -0.818 30.910 31.823 -0.159 0.000 0.666 96 V HN 0.477 nan 8.190 nan 0.000 0.456 97 E N 0.023 120.178 120.200 -0.075 0.000 2.051 97 E HA -0.288 4.062 4.350 0.000 0.000 0.192 97 E C 2.259 178.854 176.600 -0.008 0.000 0.991 97 E CA 1.548 57.933 56.400 -0.025 0.000 0.799 97 E CB -0.109 29.576 29.700 -0.025 0.000 0.748 97 E HN 0.708 nan 8.360 nan 0.000 0.449 98 E N 0.883 121.097 120.200 0.023 0.000 2.072 98 E HA -0.163 4.187 4.350 0.000 0.000 0.191 98 E C 2.141 178.781 176.600 0.067 0.000 0.985 98 E CA 0.585 57.050 56.400 0.108 0.000 0.801 98 E CB 0.036 29.902 29.700 0.277 0.000 0.750 98 E HN 0.178 nan 8.360 nan 0.000 0.452 99 L N 0.310 121.508 121.223 -0.042 0.000 2.083 99 L HA -0.166 4.174 4.340 0.000 0.000 0.209 99 L C 2.738 179.530 176.870 -0.131 0.000 1.083 99 L CA 1.161 55.894 54.840 -0.178 0.000 0.752 99 L CB -0.475 41.211 42.059 -0.621 0.000 0.899 99 L HN 0.198 nan 8.230 nan 0.000 0.433 100 S N -0.451 115.167 115.700 -0.137 0.000 2.368 100 S HA -0.276 4.194 4.470 0.000 0.000 0.225 100 S C 1.970 176.699 174.600 0.216 0.000 1.030 100 S CA 1.693 59.985 58.200 0.153 0.000 0.999 100 S CB -0.070 63.225 63.200 0.159 0.000 0.844 100 S HN 0.379 nan 8.310 nan 0.000 0.459 101 Q N 1.269 121.153 119.800 0.140 0.000 2.124 101 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 101 Q C 1.551 177.647 176.000 0.161 0.000 0.977 101 Q CA 2.103 57.987 55.803 0.135 0.000 0.850 101 Q CB -0.584 28.209 28.738 0.092 0.000 0.901 101 Q HN 0.504 nan 8.270 nan 0.000 0.429 102 D N -0.837 119.675 120.400 0.186 0.000 2.097 102 D HA -0.141 4.499 4.640 0.000 0.000 0.195 102 D C 1.484 177.939 176.300 0.258 0.000 0.989 102 D CA 0.984 55.088 54.000 0.173 0.000 0.827 102 D CB -0.244 40.655 40.800 0.164 0.000 0.966 102 D HN 0.266 nan 8.370 nan 0.000 0.456 103 F N 1.201 121.221 119.950 0.115 0.000 2.216 103 F HA -0.103 4.424 4.527 0.000 0.000 0.300 103 F C 2.643 178.536 175.800 0.155 0.000 1.085 103 F CA 0.817 58.933 58.000 0.193 0.000 1.326 103 F CB -0.980 38.235 39.000 0.359 0.000 1.027 103 F HN -0.090 nan 8.300 nan 0.000 0.497 104 T N -0.107 114.637 114.554 0.316 0.000 2.777 104 T HA -0.151 4.199 4.350 0.000 0.000 0.266 104 T C 1.839 176.611 174.700 0.120 0.000 1.040 104 T CA 1.440 63.659 62.100 0.198 0.000 1.141 104 T CB -0.259 68.708 68.868 0.164 0.000 0.868 104 T HN 0.142 nan 8.240 nan 0.000 0.444 105 N N 1.192 119.949 118.700 0.095 0.000 2.120 105 N HA 0.039 4.780 4.740 0.000 0.000 0.188 105 N C 1.877 177.391 175.510 0.006 0.000 1.024 105 N CA 0.913 53.986 53.050 0.038 0.000 0.852 105 N CB -0.433 38.065 38.487 0.018 0.000 1.003 105 N HN 0.382 nan 8.380 nan 0.000 0.424 106 I N 0.149 120.712 120.570 -0.011 0.000 2.252 106 I HA -0.213 3.957 4.170 0.000 0.000 0.245 106 I C 2.418 178.534 176.117 -0.001 0.000 1.102 106 I CA 0.832 62.104 61.300 -0.046 0.000 1.385 106 I CB -0.274 37.650 38.000 -0.127 0.000 1.064 106 I HN 0.084 nan 8.210 nan 0.000 0.414 107 S N 0.660 116.385 115.700 0.042 0.000 2.383 107 S HA -0.265 4.205 4.470 0.000 0.000 0.229 107 S C 2.134 176.745 174.600 0.018 0.000 1.030 107 S CA 1.753 59.983 58.200 0.050 0.000 1.002 107 S CB -0.188 63.072 63.200 0.099 0.000 0.829 107 S HN 0.344 nan 8.310 nan 0.000 0.467 108 K N 0.265 120.675 120.400 0.017 0.000 2.057 108 K HA -0.074 4.246 4.320 0.000 0.000 0.206 108 K C 2.394 178.972 176.600 -0.035 0.000 1.050 108 K CA 1.374 57.660 56.287 -0.001 0.000 0.935 108 K CB -0.208 32.297 32.500 0.008 0.000 0.715 108 K HN 0.458 nan 8.250 nan 0.000 0.439 109 Q N 0.377 120.147 119.800 -0.049 0.000 2.084 109 Q HA -0.132 4.209 4.340 0.000 0.000 0.202 109 Q C 2.202 178.110 176.000 -0.154 0.000 0.978 109 Q CA 1.366 57.114 55.803 -0.090 0.000 0.844 109 Q CB -0.041 28.645 28.738 -0.088 0.000 0.898 109 Q HN 0.361 nan 8.270 nan 0.000 0.426 110 L N 0.379 121.521 121.223 -0.136 0.000 2.141 110 L HA -0.194 4.146 4.340 0.000 0.000 0.209 110 L C 2.382 179.153 176.870 -0.165 0.000 1.094 110 L CA 0.894 55.613 54.840 -0.201 0.000 0.763 110 L CB -0.275 41.736 42.059 -0.080 0.000 0.908 110 L HN 0.212 nan 8.230 nan 0.000 0.437 111 E N 0.859 121.007 120.200 -0.087 0.000 2.077 111 E HA -0.266 4.084 4.350 0.000 0.000 0.193 111 E C 1.864 178.417 176.600 -0.079 0.000 0.989 111 E CA 1.735 58.102 56.400 -0.056 0.000 0.800 111 E CB -0.114 29.571 29.700 -0.026 0.000 0.746 111 E HN 0.340 nan 8.360 nan 0.000 0.452 112 N N -0.348 118.292 118.700 -0.100 0.000 2.142 112 N HA -0.076 4.664 4.740 0.000 0.000 0.186 112 N C 1.563 176.982 175.510 -0.151 0.000 1.023 112 N CA 1.677 54.667 53.050 -0.100 0.000 0.852 112 N CB -0.415 38.019 38.487 -0.089 0.000 0.998 112 N HN 0.230 nan 8.380 nan 0.000 0.424 113 A N 0.460 123.108 122.820 -0.286 0.000 1.933 113 A HA -0.069 4.251 4.320 0.000 0.000 0.218 113 A C 2.287 179.691 177.584 -0.300 0.000 1.175 113 A CA 1.117 52.859 52.037 -0.492 0.000 0.628 113 A CB -0.775 17.511 19.000 -1.190 0.000 0.814 113 A HN 0.406 nan 8.150 nan 0.000 0.444 114 I N -0.650 119.813 120.570 -0.179 0.000 2.226 114 I HA -0.263 3.907 4.170 0.000 0.000 0.245 114 I C 2.566 178.704 176.117 0.036 0.000 1.100 114 I CA 1.823 63.144 61.300 0.035 0.000 1.374 114 I CB -0.266 37.755 38.000 0.035 0.000 1.057 114 I HN 0.562 nan 8.210 nan 0.000 0.413 115 E N 1.302 121.497 120.200 -0.009 0.000 2.077 115 E HA -0.230 4.121 4.350 0.000 0.000 0.193 115 E C 2.298 178.905 176.600 0.011 0.000 0.989 115 E CA 1.314 57.715 56.400 0.001 0.000 0.800 115 E CB 0.151 29.843 29.700 -0.013 0.000 0.746 115 E HN 0.280 nan 8.360 nan 0.000 0.452 116 I N 1.542 122.111 120.570 -0.002 0.000 2.179 116 I HA -0.230 3.941 4.170 0.000 0.000 0.242 116 I C 2.622 178.771 176.117 0.053 0.000 1.088 116 I CA 1.427 62.736 61.300 0.015 0.000 1.357 116 I CB -1.742 36.256 38.000 -0.003 0.000 1.051 116 I HN 0.201 nan 8.210 nan 0.000 0.409 117 A N 0.969 123.850 122.820 0.102 0.000 1.883 117 A HA -0.119 4.201 4.320 0.000 0.000 0.217 117 A C 2.531 180.163 177.584 0.080 0.000 1.186 117 A CA 2.016 54.136 52.037 0.137 0.000 0.624 117 A CB -1.405 17.747 19.000 0.253 0.000 0.822 117 A HN 0.431 nan 8.150 nan 0.000 0.444 118 G N -0.295 108.546 108.800 0.069 0.000 2.418 118 G HA2 -0.285 3.676 3.960 0.000 0.000 0.217 118 G HA3 -0.285 3.676 3.960 0.000 0.000 0.217 118 G C 1.422 176.341 174.900 0.031 0.000 1.158 118 G CA 1.078 46.204 45.100 0.044 0.000 0.771 118 G HN 0.720 nan 8.290 nan 0.000 0.545 119 N N 0.766 119.483 118.700 0.028 0.000 2.223 119 N HA -0.015 4.725 4.740 0.000 0.000 0.185 119 N C 2.274 177.796 175.510 0.021 0.000 1.016 119 N CA 0.627 53.689 53.050 0.020 0.000 0.863 119 N CB -0.091 38.406 38.487 0.015 0.000 0.983 119 N HN 0.371 nan 8.380 nan 0.000 0.429 120 A N 0.362 123.199 122.820 0.028 0.000 2.208 120 A HA 0.305 4.625 4.320 0.000 0.000 0.209 120 A C 1.624 179.221 177.584 0.022 0.000 1.161 120 A CA 0.785 52.837 52.037 0.026 0.000 0.782 120 A CB -0.205 18.816 19.000 0.034 0.000 0.816 120 A HN 0.330 nan 8.150 nan 0.000 0.477 121 G N -0.434 108.380 108.800 0.022 0.000 2.143 121 G HA2 -0.241 3.720 3.960 0.000 0.000 0.249 121 G HA3 -0.241 3.720 3.960 0.000 0.000 0.249 121 G C -0.013 174.896 174.900 0.015 0.000 0.981 121 G CA 0.353 45.463 45.100 0.016 0.000 0.665 121 G HN 0.541 nan 8.290 nan 0.000 0.528 122 D N 0.920 121.334 120.400 0.023 0.000 2.522 122 D HA 0.335 4.976 4.640 0.000 0.000 0.218 122 D C 1.113 177.421 176.300 0.013 0.000 1.149 122 D CA -0.459 53.549 54.000 0.015 0.000 0.981 122 D CB 0.024 40.838 40.800 0.023 0.000 1.041 122 D HN 0.270 nan 8.370 nan 0.000 0.518 123 D N 1.851 122.254 120.400 0.004 0.000 2.269 123 D HA -0.089 4.551 4.640 0.000 0.000 0.208 123 D C 1.979 178.269 176.300 -0.017 0.000 0.963 123 D CA 0.431 54.433 54.000 0.003 0.000 0.864 123 D CB 0.813 41.614 40.800 0.002 0.000 0.936 123 D HN 0.280 nan 8.370 nan 0.000 0.505 124 V N 0.900 120.793 119.914 -0.035 0.000 2.323 124 V HA -0.177 3.943 4.120 0.000 0.000 0.244 124 V C 2.513 178.538 176.094 -0.115 0.000 1.041 124 V CA 1.424 63.687 62.300 -0.061 0.000 1.025 124 V CB -0.402 31.386 31.823 -0.059 0.000 0.656 124 V HN 0.125 nan 8.190 nan 0.000 0.451 125 S N -0.661 114.954 115.700 -0.141 0.000 2.382 125 S HA -0.239 4.231 4.470 0.000 0.000 0.228 125 S C 1.972 176.381 174.600 -0.318 0.000 1.027 125 S CA 1.682 59.694 58.200 -0.314 0.000 0.991 125 S CB -0.273 62.782 63.200 -0.242 0.000 0.823 125 S HN 0.722 nan 8.310 nan 0.000 0.469 126 E N 1.113 121.292 120.200 -0.036 0.000 2.058 126 E HA -0.255 4.095 4.350 0.000 0.000 0.194 126 E C 1.702 178.335 176.600 0.055 0.000 0.997 126 E CA 1.534 58.005 56.400 0.117 0.000 0.801 126 E CB -0.187 29.569 29.700 0.093 0.000 0.746 126 E HN 0.416 nan 8.360 nan 0.000 0.450 127 D N -0.363 120.027 120.400 -0.017 0.000 2.144 127 D HA -0.161 4.479 4.640 0.000 0.000 0.199 127 D C 2.069 178.341 176.300 -0.047 0.000 0.984 127 D CA 1.356 55.344 54.000 -0.019 0.000 0.834 127 D CB 0.011 40.793 40.800 -0.030 0.000 0.955 127 D HN 0.233 nan 8.370 nan 0.000 0.465 128 M N -0.925 118.590 119.600 -0.142 0.000 2.132 128 M HA -0.087 4.393 4.480 0.000 0.000 0.263 128 M C 1.639 177.856 176.300 -0.138 0.000 1.065 128 M CA 0.879 56.067 55.300 -0.187 0.000 1.122 128 M CB -0.225 32.183 32.600 -0.320 0.000 1.365 128 M HN 0.058 nan 8.290 nan 0.000 0.411 129 F N 0.505 120.423 119.950 -0.052 0.000 2.171 129 F HA -0.181 4.346 4.527 0.000 0.000 0.300 129 F C 2.259 178.022 175.800 -0.062 0.000 1.090 129 F CA 0.877 58.836 58.000 -0.067 0.000 1.293 129 F CB -0.801 38.176 39.000 -0.039 0.000 1.013 129 F HN 0.052 nan 8.300 nan 0.000 0.486 130 I N -0.035 120.623 120.570 0.147 0.000 2.179 130 I HA -0.192 3.978 4.170 0.000 0.000 0.242 130 I C 2.768 178.912 176.117 0.044 0.000 1.088 130 I CA 1.641 62.988 61.300 0.078 0.000 1.357 130 I CB -2.035 35.997 38.000 0.054 0.000 1.051 130 I HN 0.167 nan 8.210 nan 0.000 0.409 131 G N 0.519 109.335 108.800 0.027 0.000 2.440 131 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 131 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 131 G C 1.796 176.711 174.900 0.027 0.000 1.154 131 G CA 0.919 46.036 45.100 0.029 0.000 0.767 131 G HN 0.336 nan 8.290 nan 0.000 0.552 132 M N -0.141 119.424 119.600 -0.058 0.000 2.099 132 M HA -0.063 4.417 4.480 0.000 0.000 0.262 132 M C 2.652 178.890 176.300 -0.103 0.000 1.067 132 M CA 2.003 57.140 55.300 -0.272 0.000 1.124 132 M CB -0.188 32.097 32.600 -0.525 0.000 1.353 132 M HN 0.367 nan 8.290 nan 0.000 0.410 133 Q N -0.628 119.164 119.800 -0.014 0.000 2.124 133 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 133 Q C 1.533 177.569 176.000 0.060 0.000 0.977 133 Q CA 2.227 58.051 55.803 0.035 0.000 0.850 133 Q CB -0.045 28.718 28.738 0.042 0.000 0.901 133 Q HN 0.558 nan 8.270 nan 0.000 0.429 134 T N -0.266 114.318 114.554 0.049 0.000 2.652 134 T HA -0.182 4.168 4.350 0.000 0.000 0.267 134 T C 1.859 176.596 174.700 0.062 0.000 1.039 134 T CA 1.546 63.675 62.100 0.049 0.000 1.153 134 T CB -0.424 68.465 68.868 0.035 0.000 0.863 134 T HN 0.287 nan 8.240 nan 0.000 0.428 135 S N 0.151 115.903 115.700 0.086 0.000 2.368 135 S HA -0.082 4.388 4.470 0.000 0.000 0.224 135 S C 2.189 176.921 174.600 0.220 0.000 1.029 135 S CA 0.937 59.195 58.200 0.096 0.000 0.988 135 S CB -0.521 62.820 63.200 0.235 0.000 0.838 135 S HN 0.273 nan 8.310 nan 0.000 0.462 136 V N 2.305 122.385 119.914 0.276 0.000 2.287 136 V HA -0.168 3.952 4.120 0.000 0.000 0.248 136 V C 2.273 178.624 176.094 0.428 0.000 1.053 136 V CA 2.307 64.847 62.300 0.398 0.000 1.027 136 V CB -0.769 31.155 31.823 0.170 0.000 0.646 136 V HN 0.478 nan 8.190 nan 0.000 0.447 137 D N -0.433 120.115 120.400 0.247 0.000 2.144 137 D HA -0.164 4.476 4.640 0.000 0.000 0.199 137 D C 2.148 178.575 176.300 0.211 0.000 0.984 137 D CA 1.308 55.437 54.000 0.216 0.000 0.834 137 D CB -0.206 40.676 40.800 0.137 0.000 0.955 137 D HN 0.426 nan 8.370 nan 0.000 0.465 138 K N -0.073 120.414 120.400 0.144 0.000 2.026 138 K HA -0.166 4.154 4.320 0.000 0.000 0.208 138 K C 2.062 178.703 176.600 0.067 0.000 1.048 138 K CA 1.097 57.471 56.287 0.144 0.000 0.929 138 K CB 0.021 32.517 32.500 -0.007 0.000 0.713 138 K HN 0.186 nan 8.250 nan 0.000 0.439 139 H N 0.224 119.305 119.070 0.017 0.000 2.353 139 H HA -0.104 4.452 4.556 0.000 0.000 0.300 139 H C 2.073 176.900 175.328 -0.834 0.000 1.090 139 H CA 1.332 57.125 56.048 -0.425 0.000 1.327 139 H CB -0.331 29.281 29.762 -0.251 0.000 1.383 139 H HN 0.310 nan 8.280 nan 0.000 0.508 140 N N 0.619 119.258 118.700 -0.102 0.000 2.166 140 N HA -0.150 4.590 4.740 0.000 0.000 0.186 140 N C 1.935 177.484 175.510 0.066 0.000 1.019 140 N CA 1.115 54.192 53.050 0.045 0.000 0.856 140 N CB -0.438 38.245 38.487 0.327 0.000 0.993 140 N HN 0.410 nan 8.380 nan 0.000 0.426 141 W N 1.271 122.555 121.300 -0.026 0.000 2.358 141 W HA -0.072 4.588 4.660 0.000 0.000 0.303 141 W C 2.002 178.516 176.519 -0.008 0.000 1.208 141 W CA 1.425 58.772 57.345 0.003 0.000 1.274 141 W CB -0.603 28.853 29.460 -0.007 0.000 1.138 141 W HN 0.005 nan 8.180 nan 0.000 0.515 142 M N -0.363 118.778 119.600 -0.765 0.000 2.117 142 M HA -0.170 4.310 4.480 0.000 0.000 0.262 142 M C 2.069 178.176 176.300 -0.321 0.000 1.065 142 M CA 1.677 56.451 55.300 -0.877 0.000 1.114 142 M CB -1.037 31.135 32.600 -0.714 0.000 1.361 142 M HN -0.076 nan 8.290 nan 0.000 0.408 143 F N 1.150 121.005 119.950 -0.160 0.000 2.095 143 F HA -0.175 4.352 4.527 0.000 0.000 0.298 143 F C 2.348 178.157 175.800 0.014 0.000 1.104 143 F CA 1.304 59.259 58.000 -0.074 0.000 1.232 143 F CB -1.186 37.761 39.000 -0.088 0.000 0.987 143 F HN 0.080 nan 8.300 nan 0.000 0.475 144 K N -0.189 120.332 120.400 0.201 0.000 2.147 144 K HA -0.107 4.214 4.320 0.000 0.000 0.205 144 K C 2.220 178.884 176.600 0.107 0.000 1.049 144 K CA 1.510 57.892 56.287 0.159 0.000 0.936 144 K CB -0.369 32.235 32.500 0.174 0.000 0.722 144 K HN 0.110 nan 8.250 nan 0.000 0.446 145 S N 0.414 116.126 115.700 0.021 0.000 2.371 145 S HA -0.151 4.319 4.470 0.000 0.000 0.224 145 S C 1.708 176.326 174.600 0.030 0.000 1.029 145 S CA 0.873 59.074 58.200 0.002 0.000 0.978 145 S CB -0.327 62.783 63.200 -0.150 0.000 0.833 145 S HN 0.363 nan 8.310 nan 0.000 0.466 146 Y N 2.200 122.463 120.300 -0.061 0.000 2.224 146 Y HA -0.050 4.500 4.550 0.000 0.000 0.289 146 Y C 1.702 177.598 175.900 -0.007 0.000 1.146 146 Y CA 1.329 59.410 58.100 -0.032 0.000 1.182 146 Y CB -0.289 38.164 38.460 -0.012 0.000 0.983 146 Y HN 0.141 nan 8.280 nan 0.000 0.524 147 L N -0.385 120.904 121.223 0.110 0.000 2.478 147 L HA -0.026 4.314 4.340 0.000 0.000 0.223 147 L C 1.396 178.249 176.870 -0.028 0.000 1.140 147 L CA 0.333 55.192 54.840 0.032 0.000 0.842 147 L CB -0.465 41.666 42.059 0.121 0.000 0.953 147 L HN 0.049 nan 8.230 nan 0.000 0.452 148 S N 0.553 116.243 115.700 -0.017 0.000 2.552 148 S HA 0.137 4.607 4.470 0.000 0.000 0.289 148 S C 0.091 174.664 174.600 -0.044 0.000 1.304 148 S CA -0.645 57.549 58.200 -0.010 0.000 1.063 148 S CB 0.278 63.487 63.200 0.015 0.000 0.848 148 S HN 0.004 nan 8.310 nan 0.000 0.499 149 L N 4.888 126.095 121.223 -0.027 0.000 2.452 149 L HA 0.478 4.818 4.340 0.000 0.000 0.267 149 L C 0.842 177.694 176.870 -0.030 0.000 1.188 149 L CA 0.982 55.801 54.840 -0.035 0.000 0.821 149 L CB -0.056 41.990 42.059 -0.021 0.000 1.102 149 L HN 0.960 nan 8.230 nan 0.000 0.470 150 E N 0.000 120.179 120.200 -0.035 0.000 2.725 150 E HA 0.000 4.350 4.350 0.000 0.000 0.291 150 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 150 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440