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 1slv_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQV DATA SEQUENCE RXLGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKXX DATA SEQUENCE XXVATVALPS XScAPXAGTQ cLISGWGHTL XXXXNHPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.135 176.117 0.031 0.000 1.063 16 I CA 0.000 61.313 61.300 0.022 0.000 1.566 16 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 17 V N 4.522 124.465 119.914 0.048 0.000 2.644 17 V HA 0.557 4.679 4.120 0.004 0.000 0.295 17 V C 1.307 177.427 176.094 0.043 0.000 1.053 17 V CA 0.902 63.229 62.300 0.045 0.000 0.987 17 V CB 1.357 33.210 31.823 0.050 0.000 1.006 17 V HN 1.106 nan 8.190 nan 0.000 0.472 18 G N 3.113 111.931 108.800 0.030 0.000 2.166 18 G HA2 -0.178 3.785 3.960 0.004 0.000 0.260 18 G HA3 -0.178 3.785 3.960 0.004 0.000 0.260 18 G C 0.521 175.447 174.900 0.044 0.000 0.986 18 G CA 0.286 45.401 45.100 0.025 0.000 0.683 18 G HN 1.333 nan 8.290 nan 0.000 0.527 19 G N -0.890 107.927 108.800 0.028 0.000 2.557 19 G HA2 0.797 4.759 3.960 0.004 0.000 0.302 19 G HA3 0.797 4.759 3.960 0.004 0.000 0.302 19 G C -0.403 174.520 174.900 0.038 0.000 1.311 19 G CA -0.479 44.617 45.100 -0.006 0.000 1.030 19 G HN 1.193 nan 8.290 nan 0.000 0.509 20 Y N -2.503 117.795 120.300 -0.002 0.000 2.499 20 Y HA 0.667 5.219 4.550 0.003 0.000 0.347 20 Y C 0.215 176.109 175.900 -0.010 0.000 0.987 20 Y CA -1.423 56.675 58.100 -0.002 0.000 1.044 20 Y CB 0.587 39.048 38.460 0.002 0.000 1.245 20 Y HN 0.465 nan 8.280 nan 0.000 0.461 21 T N 2.697 117.310 114.554 0.098 0.000 2.934 21 T HA 0.105 4.457 4.350 0.004 0.000 0.306 21 T C 0.070 174.828 174.700 0.097 0.000 1.042 21 T CA -0.140 61.980 62.100 0.034 0.000 1.145 21 T CB -0.291 68.633 68.868 0.094 0.000 0.982 21 T HN 0.798 nan 8.240 nan 0.000 0.544 22 c N 3.392 121.977 118.600 -0.026 0.000 2.520 22 c HA 0.262 4.834 4.570 0.004 0.000 0.376 22 c C 1.093 175.309 174.090 0.210 0.000 1.268 22 c CA -0.921 55.435 56.329 0.046 0.000 2.414 22 c CB -0.066 42.385 42.510 -0.097 0.000 2.521 22 c HN 0.752 nan 8.230 nan 0.000 0.618 23 Q N 0.878 120.785 119.800 0.179 0.000 2.293 23 Q HA 0.175 4.517 4.340 0.004 0.000 0.251 23 Q C -0.116 175.973 176.000 0.149 0.000 0.930 23 Q CA -0.005 55.886 55.803 0.147 0.000 0.893 23 Q CB 0.746 29.537 28.738 0.089 0.000 1.215 23 Q HN 0.648 nan 8.270 nan 0.000 0.425 24 E N 2.402 122.610 120.200 0.013 0.000 2.452 24 E HA -0.130 4.222 4.350 0.004 0.000 0.261 24 E C -0.101 176.507 176.600 0.013 0.000 0.987 24 E CA 0.028 56.372 56.400 -0.094 0.000 0.926 24 E CB 0.218 29.731 29.700 -0.310 0.000 0.934 24 E HN 0.523 nan 8.360 nan 0.000 0.452 25 N N 1.060 119.794 118.700 0.057 0.000 2.741 25 N HA -0.213 4.529 4.740 0.004 0.000 0.251 25 N C 0.714 176.227 175.510 0.004 0.000 1.112 25 N CA 1.344 54.408 53.050 0.023 0.000 0.750 25 N CB -1.586 36.906 38.487 0.008 0.000 1.119 25 N HN 0.570 nan 8.380 nan 0.000 0.561 26 S N -2.133 113.571 115.700 0.007 0.000 2.458 26 S HA 0.148 4.620 4.470 0.004 0.000 0.223 26 S C 0.900 175.451 174.600 -0.081 0.000 1.019 26 S CA 0.432 58.630 58.200 -0.005 0.000 0.937 26 S CB 0.574 63.793 63.200 0.032 0.000 0.788 26 S HN 0.052 nan 8.310 nan 0.000 0.511 27 V N 3.971 123.772 119.914 -0.189 0.000 2.435 27 V HA 0.319 4.441 4.120 0.004 0.000 0.263 27 V C -1.639 174.111 176.094 -0.574 0.000 1.087 27 V CA -1.495 60.493 62.300 -0.520 0.000 1.253 27 V CB 0.599 32.133 31.823 -0.482 0.000 1.462 27 V HN 0.300 nan 8.190 nan 0.000 0.547 28 P HA -0.184 nan 4.420 nan 0.000 0.223 28 P C 1.076 178.310 177.300 -0.109 0.000 1.144 28 P CA 1.469 64.479 63.100 -0.151 0.000 0.783 28 P CB 0.064 31.751 31.700 -0.020 0.000 0.771 29 Y N -1.313 119.008 120.300 0.035 0.000 2.523 29 Y HA 0.333 4.884 4.550 0.001 0.000 0.279 29 Y C 1.310 177.232 175.900 0.038 0.000 1.139 29 Y CA -1.055 57.066 58.100 0.036 0.000 1.296 29 Y CB -1.533 36.942 38.460 0.025 0.000 1.045 29 Y HN -0.145 nan 8.280 nan 0.000 0.538 30 Q N 2.668 122.373 119.800 -0.159 0.000 2.330 30 Q HA 0.366 4.709 4.340 0.004 0.000 0.279 30 Q C -0.283 175.781 176.000 0.107 0.000 1.024 30 Q CA 0.013 55.796 55.803 -0.033 0.000 0.900 30 Q CB 1.064 29.664 28.738 -0.231 0.000 1.221 30 Q HN 0.383 nan 8.270 nan 0.000 0.396 31 V N 0.241 120.255 119.914 0.167 0.000 3.158 31 V HA 0.881 5.004 4.120 0.004 0.000 0.311 31 V C -0.969 175.303 176.094 0.296 0.000 1.181 31 V CA -0.630 61.790 62.300 0.199 0.000 1.054 31 V CB 2.210 34.097 31.823 0.107 0.000 1.085 31 V HN 0.691 nan 8.190 nan 0.000 0.446 32 S N 1.407 117.212 115.700 0.174 0.000 2.605 32 S HA 0.661 5.133 4.470 0.004 0.000 0.308 32 S C -0.878 173.645 174.600 -0.127 0.000 1.113 32 S CA -0.684 57.593 58.200 0.128 0.000 1.049 32 S CB 0.649 63.805 63.200 -0.073 0.000 1.001 32 S HN 0.806 nan 8.310 nan 0.000 0.480 33 L N 4.959 125.982 121.223 -0.334 0.000 2.278 33 L HA 0.442 4.785 4.340 0.004 0.000 0.287 33 L C 0.402 176.862 176.870 -0.684 0.000 1.072 33 L CA -0.442 54.060 54.840 -0.564 0.000 0.819 33 L CB 0.595 42.143 42.059 -0.852 0.000 1.176 33 L HN 0.671 nan 8.230 nan 0.000 0.435 38 G N 1.183 109.958 108.800 -0.041 0.000 3.088 38 G HA2 0.533 4.495 3.960 0.004 0.000 0.217 38 G HA3 0.533 4.495 3.960 0.004 0.000 0.217 38 G C -0.034 174.998 174.900 0.219 0.000 1.159 38 G CA 0.616 45.786 45.100 0.116 0.000 0.760 38 G HN 0.956 nan 8.290 nan 0.000 0.550 39 Y N -2.828 117.477 120.300 0.007 0.000 2.818 39 Y HA 0.587 5.140 4.550 0.005 0.000 0.341 39 Y C -0.924 175.020 175.900 0.073 0.000 1.283 39 Y CA -2.633 55.475 58.100 0.014 0.000 1.075 39 Y CB 0.377 38.845 38.460 0.013 0.000 1.370 39 Y HN 0.036 nan 8.280 nan 0.000 0.448 40 H N 1.496 120.512 119.070 -0.091 0.000 2.690 40 H HA 0.410 4.968 4.556 0.003 0.000 0.314 40 H C -0.162 175.150 175.328 -0.026 0.000 1.069 40 H CA -0.207 55.737 56.048 -0.174 0.000 1.436 40 H CB 0.642 30.308 29.762 -0.161 0.000 1.462 40 H HN 0.634 nan 8.280 nan 0.000 0.511 41 F N 1.150 120.680 119.950 -0.701 0.000 2.699 41 F HA 0.428 4.958 4.527 0.005 0.000 0.295 41 F C -0.301 175.240 175.800 -0.431 0.000 1.052 41 F CA -0.655 57.099 58.000 -0.410 0.000 1.239 41 F CB 0.049 38.868 39.000 -0.302 0.000 1.018 41 F HN 0.420 nan 8.300 nan 0.000 0.627 42 c N 0.613 118.486 118.600 -1.212 0.000 3.291 42 c HA 0.851 5.423 4.570 0.004 0.000 0.316 42 c C 0.709 174.506 174.090 -0.487 0.000 1.391 42 c CA -0.398 55.520 56.329 -0.685 0.000 1.394 42 c CB 1.190 43.343 42.510 -0.595 0.000 1.744 42 c HN 0.697 nan 8.230 nan 0.000 0.461 43 G N -0.510 108.205 108.800 -0.141 0.000 2.887 43 G HA2 0.864 4.826 3.960 0.004 0.000 0.277 43 G HA3 0.864 4.826 3.960 0.004 0.000 0.277 43 G C -0.390 174.498 174.900 -0.020 0.000 1.346 43 G CA 0.063 45.191 45.100 0.046 0.000 1.058 43 G HN 1.439 nan 8.290 nan 0.000 0.535 44 G N -2.025 106.802 108.800 0.044 0.000 2.430 44 G HA2 0.526 4.488 3.960 0.004 0.000 0.300 44 G HA3 0.526 4.488 3.960 0.004 0.000 0.300 44 G C -1.459 173.499 174.900 0.097 0.000 1.330 44 G CA -0.167 44.958 45.100 0.042 0.000 0.813 44 G HN 1.029 nan 8.290 nan 0.000 0.487 45 S N -0.815 114.947 115.700 0.103 0.000 2.547 45 S HA 0.571 5.043 4.470 0.004 0.000 0.281 45 S C -1.077 173.602 174.600 0.132 0.000 1.118 45 S CA -0.500 57.790 58.200 0.150 0.000 0.947 45 S CB 1.822 65.082 63.200 0.100 0.000 1.053 45 S HN 0.810 nan 8.310 nan 0.000 0.482 46 L N 4.559 125.881 121.223 0.164 0.000 2.278 46 L HA 0.492 4.835 4.340 0.004 0.000 0.287 46 L C 0.611 177.552 176.870 0.120 0.000 1.072 46 L CA 0.020 54.941 54.840 0.136 0.000 0.819 46 L CB 0.195 42.334 42.059 0.133 0.000 1.176 46 L HN 0.835 nan 8.230 nan 0.000 0.435 47 I N 1.439 122.071 120.570 0.105 0.000 3.708 47 I HA 0.343 4.515 4.170 0.004 0.000 0.302 47 I C 0.128 176.288 176.117 0.071 0.000 1.255 47 I CA -0.044 61.296 61.300 0.067 0.000 1.362 47 I CB -0.041 37.988 38.000 0.048 0.000 1.100 47 I HN 0.639 nan 8.210 nan 0.000 0.434 48 N N 0.935 119.700 118.700 0.109 0.000 2.934 48 N HA 0.041 4.783 4.740 0.004 0.000 0.253 48 N C -0.501 175.081 175.510 0.120 0.000 1.466 48 N CA -0.087 53.026 53.050 0.106 0.000 0.858 48 N CB 0.646 39.200 38.487 0.113 0.000 1.459 48 N HN 0.076 nan 8.380 nan 0.000 0.532 49 D N -1.642 118.817 120.400 0.099 0.000 2.407 49 D HA -0.104 4.538 4.640 0.004 0.000 0.234 49 D C 0.594 176.932 176.300 0.064 0.000 1.029 49 D CA 1.157 55.203 54.000 0.076 0.000 0.937 49 D CB 0.187 41.021 40.800 0.056 0.000 0.882 49 D HN 0.663 nan 8.370 nan 0.000 0.531 50 Q N -1.965 117.894 119.800 0.098 0.000 1.921 50 Q HA 0.182 4.525 4.340 0.004 0.000 0.192 50 Q C -1.304 174.595 176.000 -0.169 0.000 0.755 50 Q CA -0.480 55.308 55.803 -0.025 0.000 0.904 50 Q CB 0.550 29.261 28.738 -0.046 0.000 1.222 50 Q HN 0.260 nan 8.270 nan 0.000 0.417 51 W N 0.271 121.568 121.300 -0.004 0.000 2.883 51 W HA 0.622 5.282 4.660 0.001 0.000 0.335 51 W C -0.825 175.694 176.519 -0.001 0.000 1.083 51 W CA -0.619 56.719 57.345 -0.012 0.000 1.233 51 W CB 1.763 31.204 29.460 -0.032 0.000 1.412 51 W HN -0.254 nan 8.180 nan 0.000 0.490 52 V N 3.583 123.632 119.914 0.225 0.000 2.555 52 V HA 0.489 4.611 4.120 0.004 0.000 0.302 52 V C -0.432 175.756 176.094 0.158 0.000 1.038 52 V CA -1.152 61.235 62.300 0.145 0.000 0.887 52 V CB 1.572 33.436 31.823 0.069 0.000 0.991 52 V HN 0.276 nan 8.190 nan 0.000 0.434 53 V N 3.661 123.646 119.914 0.118 0.000 2.439 53 V HA 0.692 4.814 4.120 0.004 0.000 0.282 53 V C 0.285 176.417 176.094 0.062 0.000 1.039 53 V CA 0.317 62.677 62.300 0.099 0.000 0.913 53 V CB 1.472 33.340 31.823 0.076 0.000 0.983 53 V HN 0.985 nan 8.190 nan 0.000 0.460 54 S N 2.749 118.477 115.700 0.047 0.000 2.819 54 S HA 0.856 5.328 4.470 0.004 0.000 0.299 54 S C -0.711 173.861 174.600 -0.046 0.000 1.192 54 S CA 0.033 58.228 58.200 -0.009 0.000 0.847 54 S CB 1.736 64.915 63.200 -0.035 0.000 1.224 54 S HN 1.085 nan 8.310 nan 0.000 0.537 55 A N 0.738 123.485 122.820 -0.122 0.000 2.309 55 A HA 0.724 5.047 4.320 0.004 0.000 0.298 55 A C 1.098 178.523 177.584 -0.266 0.000 1.165 55 A CA 0.146 52.073 52.037 -0.182 0.000 0.821 55 A CB 0.454 19.305 19.000 -0.249 0.000 1.102 55 A HN 1.328 nan 8.150 nan 0.000 0.500 56 A N 1.440 124.038 122.820 -0.370 0.000 2.076 56 A HA -0.150 4.173 4.320 0.004 0.000 0.220 56 A C 1.603 178.886 177.584 -0.502 0.000 1.160 56 A CA 1.683 53.365 52.037 -0.590 0.000 0.653 56 A CB -0.865 17.382 19.000 -1.255 0.000 0.801 56 A HN 1.056 nan 8.150 nan 0.000 0.455 57 H N -2.795 116.071 119.070 -0.340 0.000 2.543 57 H HA 0.109 4.668 4.556 0.005 0.000 0.269 57 H C 0.943 176.333 175.328 0.102 0.000 1.005 57 H CA 0.847 56.898 56.048 0.005 0.000 1.146 57 H CB -0.570 29.277 29.762 0.142 0.000 1.353 57 H HN 0.381 nan 8.280 nan 0.000 0.595 58 c N 0.631 119.146 118.600 -0.142 0.000 2.906 58 c HA 0.101 4.673 4.570 0.004 0.000 0.274 58 c C 0.760 174.953 174.090 0.171 0.000 1.257 58 c CA -0.688 55.676 56.329 0.060 0.000 1.695 58 c CB -1.882 40.612 42.510 -0.027 0.000 1.958 58 c HN 0.592 nan 8.230 nan 0.000 0.619 59 Y N 3.281 123.591 120.300 0.016 0.000 2.904 59 Y HA 0.129 4.681 4.550 0.004 0.000 0.336 59 Y C 0.383 176.273 175.900 -0.017 0.000 1.263 59 Y CA 1.153 59.265 58.100 0.019 0.000 1.547 59 Y CB 0.135 38.609 38.460 0.024 0.000 1.272 59 Y HN 0.268 nan 8.280 nan 0.000 0.596 60 K N 2.752 122.546 120.400 -1.010 0.000 2.578 60 K HA 0.145 4.468 4.320 0.004 0.000 0.269 60 K C 0.277 176.370 176.600 -0.846 0.000 0.941 60 K CA -0.014 55.825 56.287 -0.745 0.000 0.847 60 K CB 1.931 34.141 32.500 -0.483 0.000 1.397 60 K HN 0.601 nan 8.250 nan 0.000 0.422 61 S N 0.660 116.063 115.700 -0.495 0.000 2.453 61 S HA -0.069 4.404 4.470 0.004 0.000 0.231 61 S C 0.784 175.277 174.600 -0.178 0.000 1.005 61 S CA 0.640 58.685 58.200 -0.258 0.000 0.949 61 S CB -0.055 63.103 63.200 -0.071 0.000 0.774 61 S HN 0.483 nan 8.310 nan 0.000 0.510 62 R N 0.677 121.068 120.500 -0.182 0.000 2.422 62 R HA 0.673 5.015 4.340 0.004 0.000 0.307 62 R C -1.711 174.519 176.300 -0.116 0.000 1.004 62 R CA -0.600 55.427 56.100 -0.122 0.000 0.882 62 R CB 0.278 30.523 30.300 -0.092 0.000 1.164 62 R HN 0.328 nan 8.270 nan 0.000 0.489 63 I N 2.832 123.349 120.570 -0.089 0.000 2.582 63 I HA 0.377 4.549 4.170 0.004 0.000 0.292 63 I C -0.704 175.373 176.117 -0.067 0.000 1.066 63 I CA -0.905 60.368 61.300 -0.045 0.000 1.053 63 I CB 2.503 40.492 38.000 -0.019 0.000 1.241 63 I HN 0.504 nan 8.210 nan 0.000 0.421 64 Q N 5.283 125.033 119.800 -0.084 0.000 2.341 64 Q HA 0.507 4.849 4.340 0.004 0.000 0.268 64 Q C -1.598 174.313 176.000 -0.147 0.000 1.013 64 Q CA -0.643 55.092 55.803 -0.113 0.000 0.798 64 Q CB 2.176 30.828 28.738 -0.143 0.000 1.253 64 Q HN 0.516 nan 8.270 nan 0.000 0.457 65 V N 4.488 124.338 119.914 -0.107 0.000 2.649 65 V HA 0.456 4.578 4.120 0.004 0.000 0.292 65 V C 0.338 176.384 176.094 -0.079 0.000 1.055 65 V CA -0.099 62.146 62.300 -0.091 0.000 1.023 65 V CB 1.238 33.032 31.823 -0.048 0.000 0.992 65 V HN 0.810 nan 8.190 nan 0.000 0.480 69 G N -0.947 107.931 108.800 0.129 0.000 2.234 69 G HA2 -0.202 3.760 3.960 0.004 0.000 0.260 69 G HA3 -0.202 3.760 3.960 0.004 0.000 0.260 69 G C 0.287 175.281 174.900 0.157 0.000 0.987 69 G CA 0.343 45.513 45.100 0.115 0.000 0.625 69 G HN 0.579 nan 8.290 nan 0.000 0.532 70 E N -0.273 120.046 120.200 0.199 0.000 2.436 70 E HA 0.270 4.622 4.350 0.004 0.000 0.262 70 E C 0.997 177.831 176.600 0.390 0.000 1.063 70 E CA 0.497 57.027 56.400 0.217 0.000 0.944 70 E CB 0.845 30.569 29.700 0.040 0.000 0.950 70 E HN 0.571 nan 8.360 nan 0.000 0.444 71 H N 1.024 120.249 119.070 0.258 0.000 1.719 71 H HA 0.035 4.593 4.556 0.003 0.000 0.154 71 H C -0.311 175.210 175.328 0.321 0.000 1.014 71 H CA -0.151 56.081 56.048 0.307 0.000 1.028 71 H CB 0.851 30.701 29.762 0.147 0.000 0.866 71 H HN 0.368 nan 8.280 nan 0.000 0.314 72 N N 2.006 120.884 118.700 0.296 0.000 2.527 72 N HA 0.066 4.809 4.740 0.004 0.000 0.236 72 N C 0.810 176.285 175.510 -0.059 0.000 0.999 72 N CA -0.082 53.051 53.050 0.138 0.000 0.935 72 N CB 0.959 39.536 38.487 0.150 0.000 1.132 72 N HN 0.336 nan 8.380 nan 0.000 0.511 73 I N 3.896 124.279 120.570 -0.312 0.000 2.493 73 I HA -0.121 4.051 4.170 0.004 0.000 0.254 73 I C 1.376 177.315 176.117 -0.297 0.000 1.160 73 I CA 1.057 62.010 61.300 -0.578 0.000 1.445 73 I CB 0.036 37.345 38.000 -1.152 0.000 1.086 73 I HN 0.489 nan 8.210 nan 0.000 0.433 74 N N -0.121 118.480 118.700 -0.165 0.000 2.368 74 N HA 0.065 4.807 4.740 0.004 0.000 0.176 74 N C 0.416 175.907 175.510 -0.033 0.000 1.021 74 N CA 0.969 53.968 53.050 -0.085 0.000 0.888 74 N CB 0.121 38.578 38.487 -0.050 0.000 0.995 74 N HN 0.300 nan 8.380 nan 0.000 0.437 75 V N -0.740 119.166 119.914 -0.013 0.000 2.667 75 V HA 0.512 4.634 4.120 0.004 0.000 0.308 75 V C -0.055 176.055 176.094 0.027 0.000 1.048 75 V CA -1.059 61.249 62.300 0.012 0.000 0.928 75 V CB 1.768 33.602 31.823 0.017 0.000 1.004 75 V HN -0.104 nan 8.190 nan 0.000 0.444 76 L N 4.497 125.737 121.223 0.028 0.000 2.331 76 L HA 0.514 4.857 4.340 0.004 0.000 0.278 76 L C 0.912 177.782 176.870 -0.000 0.000 1.106 76 L CA 0.018 54.867 54.840 0.016 0.000 0.824 76 L CB 1.056 43.111 42.059 -0.006 0.000 1.142 76 L HN 0.978 nan 8.230 nan 0.000 0.443 77 E N 2.508 122.704 120.200 -0.006 0.000 3.191 77 E HA 0.307 4.659 4.350 0.004 0.000 0.192 77 E C 0.579 177.165 176.600 -0.024 0.000 0.972 77 E CA 0.358 56.753 56.400 -0.008 0.000 1.266 77 E CB 0.935 30.641 29.700 0.010 0.000 1.076 77 E HN 0.867 nan 8.360 nan 0.000 0.462 78 G N 2.511 111.284 108.800 -0.046 0.000 4.013 78 G HA2 -0.310 3.652 3.960 0.004 0.000 0.255 78 G HA3 -0.310 3.652 3.960 0.004 0.000 0.255 78 G C 0.013 174.871 174.900 -0.071 0.000 1.765 78 G CA -0.155 44.912 45.100 -0.054 0.000 1.396 78 G HN 0.362 nan 8.290 nan 0.000 0.605 79 N N 3.041 121.714 118.700 -0.046 0.000 2.411 79 N HA 0.240 4.982 4.740 0.004 0.000 0.261 79 N C 1.252 176.719 175.510 -0.073 0.000 1.248 79 N CA 1.232 54.257 53.050 -0.042 0.000 0.885 79 N CB 0.736 39.220 38.487 -0.004 0.000 1.062 79 N HN 0.765 nan 8.380 nan 0.000 0.471 80 E N 2.585 122.705 120.200 -0.134 0.000 2.949 80 E HA 0.012 4.364 4.350 0.004 0.000 0.182 80 E C -0.537 175.987 176.600 -0.126 0.000 1.154 80 E CA 0.073 56.301 56.400 -0.287 0.000 1.205 80 E CB -0.486 28.851 29.700 -0.605 0.000 1.865 80 E HN 0.515 nan 8.360 nan 0.000 0.516 81 Q N 1.008 120.739 119.800 -0.114 0.000 2.455 81 Q HA -0.123 4.220 4.340 0.004 0.000 0.343 81 Q C -1.296 174.861 176.000 0.261 0.000 1.458 81 Q CA 0.571 56.399 55.803 0.043 0.000 0.923 81 Q CB -1.745 27.030 28.738 0.062 0.000 1.149 81 Q HN 0.244 nan 8.270 nan 0.000 0.357 82 F N 0.448 120.382 119.950 -0.027 0.000 2.405 82 F HA 0.546 5.077 4.527 0.006 0.000 0.355 82 F C 0.795 176.574 175.800 -0.036 0.000 1.121 82 F CA -1.363 56.616 58.000 -0.035 0.000 1.112 82 F CB 1.388 40.366 39.000 -0.037 0.000 1.126 82 F HN -0.096 nan 8.300 nan 0.000 0.481 83 V N 3.743 123.731 119.914 0.124 0.000 2.841 83 V HA 0.392 4.515 4.120 0.004 0.000 0.310 83 V C -0.304 175.784 176.094 -0.009 0.000 1.090 83 V CA -1.173 61.152 62.300 0.041 0.000 0.930 83 V CB 2.352 34.182 31.823 0.012 0.000 1.014 83 V HN 0.523 nan 8.190 nan 0.000 0.425 84 N N 2.158 120.844 118.700 -0.023 0.000 2.498 84 N HA 0.601 5.344 4.740 0.004 0.000 0.287 84 N C 0.021 175.489 175.510 -0.069 0.000 1.097 84 N CA -0.191 52.832 53.050 -0.046 0.000 0.973 84 N CB 2.001 40.465 38.487 -0.037 0.000 1.153 84 N HN 0.929 nan 8.380 nan 0.000 0.472 85 A N 0.852 123.624 122.820 -0.081 0.000 2.401 85 A HA 0.510 4.833 4.320 0.004 0.000 0.259 85 A C 0.960 178.484 177.584 -0.102 0.000 1.103 85 A CA -0.068 51.905 52.037 -0.106 0.000 0.789 85 A CB 0.297 19.239 19.000 -0.097 0.000 1.035 85 A HN 0.766 nan 8.150 nan 0.000 0.491 86 A N 2.312 125.051 122.820 -0.135 0.000 1.901 86 A HA 0.273 4.595 4.320 0.004 0.000 0.210 86 A C 0.948 178.477 177.584 -0.091 0.000 1.208 86 A CA 0.907 52.879 52.037 -0.109 0.000 0.644 86 A CB 0.088 19.009 19.000 -0.131 0.000 0.863 86 A HN 0.575 nan 8.150 nan 0.000 0.454 87 K N -0.155 120.161 120.400 -0.139 0.000 2.371 87 K HA 0.660 4.983 4.320 0.004 0.000 0.251 87 K C -1.573 175.010 176.600 -0.029 0.000 0.934 87 K CA -0.182 56.067 56.287 -0.064 0.000 0.798 87 K CB 1.847 34.311 32.500 -0.061 0.000 1.204 87 K HN 0.248 nan 8.250 nan 0.000 0.427 88 I N 4.372 124.991 120.570 0.082 0.000 2.623 88 I HA 0.320 4.492 4.170 0.004 0.000 0.275 88 I C -0.219 176.046 176.117 0.247 0.000 1.108 88 I CA -0.406 60.982 61.300 0.146 0.000 1.120 88 I CB 0.749 38.820 38.000 0.119 0.000 1.249 88 I HN 0.332 nan 8.210 nan 0.000 0.500 89 I N 5.436 126.167 120.570 0.268 0.000 2.294 89 I HA 0.181 4.354 4.170 0.004 0.000 0.295 89 I C 0.626 176.937 176.117 0.324 0.000 1.098 89 I CA -0.246 61.228 61.300 0.290 0.000 1.277 89 I CB 0.453 38.634 38.000 0.301 0.000 1.434 89 I HN 0.486 nan 8.210 nan 0.000 0.498 90 K N 5.734 126.286 120.400 0.252 0.000 2.270 90 K HA 0.082 4.404 4.320 0.004 0.000 0.276 90 K C 0.366 177.107 176.600 0.234 0.000 1.023 90 K CA -0.531 55.868 56.287 0.188 0.000 0.955 90 K CB 0.586 33.125 32.500 0.066 0.000 0.975 90 K HN 0.469 nan 8.250 nan 0.000 0.471 91 H N 5.525 124.608 119.070 0.021 0.000 3.034 91 H HA 0.001 4.560 4.556 0.004 0.000 0.324 91 H C -1.729 173.558 175.328 -0.068 0.000 1.015 91 H CA -1.184 54.703 56.048 -0.269 0.000 1.429 91 H CB 1.204 30.642 29.762 -0.541 0.000 1.429 91 H HN 0.506 nan 8.280 nan 0.000 0.585 92 P HA -0.087 nan 4.420 nan 0.000 0.242 92 P C 0.270 177.650 177.300 0.132 0.000 1.198 92 P CA 0.803 63.930 63.100 0.045 0.000 0.756 92 P CB 0.345 32.037 31.700 -0.014 0.000 0.911 93 N N -1.142 117.746 118.700 0.313 0.000 2.301 93 N HA 0.077 4.819 4.740 0.004 0.000 0.247 93 N C -0.885 174.697 175.510 0.120 0.000 1.347 93 N CA -0.674 52.481 53.050 0.176 0.000 0.844 93 N CB -0.136 38.448 38.487 0.163 0.000 1.332 93 N HN -0.141 nan 8.380 nan 0.000 0.494 94 F N 1.658 121.616 119.950 0.014 0.000 2.538 94 F HA 0.312 4.842 4.527 0.005 0.000 0.371 94 F C 0.032 175.811 175.800 -0.035 0.000 1.087 94 F CA -0.680 57.298 58.000 -0.037 0.000 1.250 94 F CB 0.526 39.521 39.000 -0.008 0.000 1.110 94 F HN 0.038 nan 8.300 nan 0.000 0.570 95 D N 5.557 125.556 120.400 -0.669 0.000 2.440 95 D HA 0.293 4.936 4.640 0.004 0.000 0.239 95 D C 0.808 176.574 176.300 -0.889 0.000 1.084 95 D CA -0.501 53.114 54.000 -0.642 0.000 0.843 95 D CB 0.926 41.546 40.800 -0.300 0.000 1.097 95 D HN 0.461 nan 8.370 nan 0.000 0.531 96 R N 2.826 122.828 120.500 -0.831 0.000 2.120 96 R HA -0.068 4.275 4.340 0.004 0.000 0.234 96 R C 1.326 177.429 176.300 -0.328 0.000 1.123 96 R CA 0.816 56.588 56.100 -0.545 0.000 0.975 96 R CB -0.059 30.056 30.300 -0.308 0.000 0.866 96 R HN 0.455 nan 8.270 nan 0.000 0.446 97 K N -0.107 120.122 120.400 -0.285 0.000 2.097 97 K HA -0.048 4.274 4.320 0.004 0.000 0.205 97 K C 1.943 178.400 176.600 -0.239 0.000 1.050 97 K CA 1.860 58.016 56.287 -0.219 0.000 0.938 97 K CB -0.186 32.210 32.500 -0.173 0.000 0.718 97 K HN 0.390 nan 8.250 nan 0.000 0.442 98 T N -2.796 111.610 114.554 -0.246 0.000 2.971 98 T HA 0.246 4.598 4.350 0.004 0.000 0.252 98 T C 0.967 175.515 174.700 -0.252 0.000 1.022 98 T CA -0.192 61.766 62.100 -0.237 0.000 0.980 98 T CB 0.180 68.958 68.868 -0.150 0.000 1.044 98 T HN 0.150 nan 8.240 nan 0.000 0.501 99 L N 0.294 121.391 121.223 -0.210 0.000 4.351 99 L HA -0.151 4.191 4.340 0.004 0.000 0.410 99 L C 0.026 176.975 176.870 0.132 0.000 1.150 99 L CA 0.044 54.871 54.840 -0.022 0.000 0.961 99 L CB -2.374 39.602 42.059 -0.139 0.000 2.130 99 L HN 0.379 nan 8.230 nan 0.000 0.787 100 N N 1.666 120.390 118.700 0.039 0.000 2.530 100 N HA 0.235 4.977 4.740 0.004 0.000 0.273 100 N C 0.723 176.303 175.510 0.116 0.000 1.173 100 N CA 0.409 53.508 53.050 0.081 0.000 0.967 100 N CB 0.392 38.889 38.487 0.016 0.000 1.109 100 N HN 0.228 nan 8.380 nan 0.000 0.453 101 N N 0.986 119.743 118.700 0.095 0.000 2.758 101 N HA -0.213 4.530 4.740 0.004 0.000 0.248 101 N C -1.370 174.105 175.510 -0.058 0.000 1.076 101 N CA 0.467 53.469 53.050 -0.079 0.000 0.696 101 N CB -1.080 37.225 38.487 -0.304 0.000 0.979 101 N HN 0.648 nan 8.380 nan 0.000 0.550 102 D N 1.357 121.774 120.400 0.028 0.000 2.558 102 D HA 0.415 5.057 4.640 0.004 0.000 0.221 102 D C 0.122 176.311 176.300 -0.185 0.000 1.143 102 D CA 0.044 54.034 54.000 -0.016 0.000 1.010 102 D CB -0.170 40.752 40.800 0.204 0.000 1.068 102 D HN 0.490 nan 8.370 nan 0.000 0.511 103 I N 1.384 121.783 120.570 -0.284 0.000 2.994 103 I HA 0.515 4.687 4.170 0.004 0.000 0.306 103 I C -1.737 174.349 176.117 -0.052 0.000 1.195 103 I CA -0.993 60.190 61.300 -0.194 0.000 1.001 103 I CB 2.033 39.832 38.000 -0.335 0.000 1.244 103 I HN 0.131 nan 8.210 nan 0.000 0.437 104 M N 6.505 126.155 119.600 0.084 0.000 2.520 104 M HA 0.515 4.997 4.480 0.004 0.000 0.280 104 M C -2.369 174.074 176.300 0.238 0.000 1.232 104 M CA -0.607 54.806 55.300 0.188 0.000 0.892 104 M CB 2.325 34.969 32.600 0.074 0.000 1.728 104 M HN 0.493 nan 8.290 nan 0.000 0.475 105 L N 4.299 125.701 121.223 0.298 0.000 2.346 105 L HA 0.665 5.007 4.340 0.004 0.000 0.276 105 L C -1.185 175.897 176.870 0.352 0.000 1.006 105 L CA -0.761 54.269 54.840 0.318 0.000 0.817 105 L CB 2.218 44.417 42.059 0.233 0.000 1.272 105 L HN 0.672 nan 8.230 nan 0.000 0.421 106 I N 2.945 123.693 120.570 0.296 0.000 2.465 106 I HA 0.343 4.515 4.170 0.004 0.000 0.291 106 I C -0.417 175.530 176.117 -0.283 0.000 1.014 106 I CA -0.617 60.708 61.300 0.043 0.000 1.093 106 I CB 2.284 40.286 38.000 0.003 0.000 1.267 106 I HN 0.490 nan 8.210 nan 0.000 0.431 107 K N 7.191 127.187 120.400 -0.672 0.000 2.235 107 K HA 0.569 4.891 4.320 0.004 0.000 0.266 107 K C -1.077 175.196 176.600 -0.546 0.000 0.980 107 K CA -0.616 54.980 56.287 -1.153 0.000 0.849 107 K CB 1.114 32.727 32.500 -1.477 0.000 1.098 107 K HN 0.532 nan 8.250 nan 0.000 0.445 108 L N 3.451 124.413 121.223 -0.436 0.000 2.349 108 L HA 0.092 4.434 4.340 0.004 0.000 0.275 108 L C 1.692 178.437 176.870 -0.208 0.000 1.115 108 L CA -0.372 54.328 54.840 -0.234 0.000 0.820 108 L CB 1.393 43.360 42.059 -0.154 0.000 1.135 108 L HN 0.822 nan 8.230 nan 0.000 0.445 109 S N 0.380 115.996 115.700 -0.139 0.000 2.440 109 S HA -0.095 4.377 4.470 0.004 0.000 0.238 109 S C 0.661 175.212 174.600 -0.082 0.000 1.010 109 S CA 0.674 58.811 58.200 -0.104 0.000 0.972 109 S CB -0.396 62.762 63.200 -0.070 0.000 0.774 109 S HN 0.746 nan 8.310 nan 0.000 0.501 110 S N 0.767 116.423 115.700 -0.074 0.000 2.546 110 S HA 0.660 5.132 4.470 0.004 0.000 0.274 110 S C -3.231 171.341 174.600 -0.046 0.000 1.121 110 S CA -1.734 56.437 58.200 -0.049 0.000 0.887 110 S CB 1.817 64.999 63.200 -0.030 0.000 1.094 110 S HN 0.099 nan 8.310 nan 0.000 0.474 111 P HA 0.209 nan 4.420 nan 0.000 0.271 111 P C -0.610 176.688 177.300 -0.004 0.000 1.244 111 P CA -0.375 62.716 63.100 -0.014 0.000 0.793 111 P CB 0.359 32.060 31.700 0.002 0.000 0.984 112 V N 0.803 120.723 119.914 0.010 0.000 2.539 112 V HA 0.253 4.375 4.120 0.004 0.000 0.292 112 V C 0.916 177.021 176.094 0.018 0.000 1.045 112 V CA -0.335 61.975 62.300 0.017 0.000 0.945 112 V CB 0.969 32.810 31.823 0.031 0.000 0.993 112 V HN 0.564 nan 8.190 nan 0.000 0.464 119 A N 3.711 126.579 122.820 0.080 0.000 2.604 119 A HA 0.842 5.164 4.320 0.004 0.000 0.295 119 A C -0.430 177.245 177.584 0.153 0.000 1.067 119 A CA -0.151 51.946 52.037 0.101 0.000 0.683 119 A CB 1.996 21.054 19.000 0.097 0.000 1.281 119 A HN 1.039 nan 8.150 nan 0.000 0.407 120 T N 0.742 115.371 114.554 0.124 0.000 2.918 120 T HA 0.424 4.777 4.350 0.004 0.000 0.302 120 T C -0.119 174.643 174.700 0.103 0.000 1.045 120 T CA 0.257 62.426 62.100 0.114 0.000 1.114 120 T CB 0.857 69.769 68.868 0.073 0.000 0.965 120 T HN 1.151 nan 8.240 nan 0.000 0.540 121 V N 2.740 122.676 119.914 0.036 0.000 2.547 121 V HA 0.780 4.903 4.120 0.004 0.000 0.299 121 V C 0.039 176.078 176.094 -0.092 0.000 1.040 121 V CA -0.835 61.384 62.300 -0.134 0.000 0.913 121 V CB 1.320 32.847 31.823 -0.494 0.000 0.992 121 V HN 1.072 nan 8.190 nan 0.000 0.449 122 A N 6.370 129.132 122.820 -0.095 0.000 2.340 122 A HA 0.648 4.970 4.320 0.004 0.000 0.268 122 A C -0.235 177.311 177.584 -0.063 0.000 1.100 122 A CA -0.487 51.516 52.037 -0.058 0.000 0.803 122 A CB 0.256 19.231 19.000 -0.041 0.000 1.043 122 A HN 0.904 nan 8.150 nan 0.000 0.488 123 L N 3.011 124.213 121.223 -0.036 0.000 2.436 123 L HA 0.293 4.635 4.340 0.004 0.000 0.265 123 L C -1.636 175.224 176.870 -0.018 0.000 1.168 123 L CA -1.698 53.129 54.840 -0.022 0.000 0.815 123 L CB 0.766 42.819 42.059 -0.010 0.000 1.109 123 L HN 0.548 nan 8.230 nan 0.000 0.462 124 P HA 0.026 nan 4.420 nan 0.000 0.268 124 P C -0.666 176.634 177.300 0.001 0.000 1.204 124 P CA -0.231 62.866 63.100 -0.004 0.000 0.768 124 P CB 0.864 32.569 31.700 0.009 0.000 0.842 128 c N 1.978 120.579 118.600 0.002 0.000 2.605 128 c HA 0.817 5.389 4.570 0.004 0.000 0.404 128 c C 1.311 175.396 174.090 -0.008 0.000 1.284 128 c CA 0.123 56.452 56.329 0.001 0.000 2.199 128 c CB -0.124 42.389 42.510 0.004 0.000 2.647 128 c HN 1.077 nan 8.230 nan 0.000 0.604 129 A N 5.272 128.082 122.820 -0.015 0.000 2.328 129 A HA 0.631 4.953 4.320 0.004 0.000 0.284 129 A C -1.475 176.095 177.584 -0.023 0.000 1.160 129 A CA -0.807 51.216 52.037 -0.023 0.000 0.818 129 A CB -0.155 18.823 19.000 -0.035 0.000 1.087 129 A HN 0.807 nan 8.150 nan 0.000 0.504 133 G N -0.277 108.497 108.800 -0.044 0.000 2.268 133 G HA2 -0.116 3.846 3.960 0.004 0.000 0.240 133 G HA3 -0.116 3.846 3.960 0.004 0.000 0.240 133 G C 0.592 175.471 174.900 -0.036 0.000 1.010 133 G CA 0.793 45.871 45.100 -0.035 0.000 0.618 133 G HN 1.806 nan 8.290 nan 0.000 0.516 134 T N 3.370 117.899 114.554 -0.042 0.000 2.867 134 T HA 0.395 4.747 4.350 0.004 0.000 0.297 134 T C 0.316 174.985 174.700 -0.051 0.000 0.989 134 T CA 0.278 62.354 62.100 -0.039 0.000 1.159 134 T CB 1.016 69.859 68.868 -0.042 0.000 0.928 134 T HN 0.292 nan 8.240 nan 0.000 0.538 135 Q N 2.327 122.108 119.800 -0.032 0.000 2.295 135 Q HA 0.320 4.662 4.340 0.004 0.000 0.259 135 Q C -0.322 175.660 176.000 -0.030 0.000 0.976 135 Q CA -0.084 55.705 55.803 -0.024 0.000 0.923 135 Q CB 0.861 29.604 28.738 0.008 0.000 1.185 135 Q HN 0.714 nan 8.270 nan 0.000 0.410 136 c N 1.997 120.567 118.600 -0.051 0.000 2.822 136 c HA 0.692 5.264 4.570 0.004 0.000 0.341 136 c C -0.355 173.718 174.090 -0.029 0.000 1.301 136 c CA -0.857 55.438 56.329 -0.057 0.000 1.706 136 c CB 1.410 43.851 42.510 -0.115 0.000 2.178 136 c HN 0.766 nan 8.230 nan 0.000 0.481 137 L N 1.780 122.992 121.223 -0.018 0.000 2.333 137 L HA 0.747 5.090 4.340 0.004 0.000 0.280 137 L C -0.943 175.919 176.870 -0.014 0.000 1.004 137 L CA -0.029 54.817 54.840 0.010 0.000 0.820 137 L CB 0.626 42.721 42.059 0.060 0.000 1.247 137 L HN 0.589 nan 8.230 nan 0.000 0.416 138 I N 3.903 124.453 120.570 -0.032 0.000 2.493 138 I HA 0.711 4.883 4.170 0.004 0.000 0.298 138 I C -0.306 175.770 176.117 -0.067 0.000 0.998 138 I CA -0.342 60.941 61.300 -0.030 0.000 1.137 138 I CB 2.050 40.046 38.000 -0.006 0.000 1.310 138 I HN 0.729 nan 8.210 nan 0.000 0.445 139 S N 2.868 118.518 115.700 -0.083 0.000 2.579 139 S HA 1.001 5.473 4.470 0.004 0.000 0.272 139 S C -0.567 173.880 174.600 -0.255 0.000 1.141 139 S CA -0.721 57.356 58.200 -0.205 0.000 0.843 139 S CB 2.326 65.376 63.200 -0.251 0.000 1.122 139 S HN 1.191 nan 8.310 nan 0.000 0.468 140 G N -0.194 108.353 108.800 -0.422 0.000 2.316 140 G HA2 0.387 4.349 3.960 0.004 0.000 0.296 140 G HA3 0.387 4.349 3.960 0.004 0.000 0.296 140 G C -1.565 173.024 174.900 -0.519 0.000 1.399 140 G CA -0.839 43.977 45.100 -0.472 0.000 0.833 140 G HN 0.643 nan 8.290 nan 0.000 0.565 141 W N 1.497 122.760 121.300 -0.063 0.000 3.086 141 W HA 0.439 5.099 4.660 0.000 0.000 0.436 141 W C 0.958 177.510 176.519 0.056 0.000 0.939 141 W CA -0.247 57.032 57.345 -0.111 0.000 2.108 141 W CB 0.641 29.875 29.460 -0.378 0.000 1.093 141 W HN 0.800 nan 8.180 nan 0.000 0.783 142 G N -0.214 108.732 108.800 0.243 0.000 2.588 142 G HA2 0.130 4.092 3.960 0.004 0.000 0.278 142 G HA3 0.130 4.092 3.960 0.004 0.000 0.278 142 G C -0.211 174.901 174.900 0.352 0.000 1.307 142 G CA -0.591 44.691 45.100 0.303 0.000 1.016 142 G HN 0.269 nan 8.290 nan 0.000 0.503 143 H N -1.332 117.825 119.070 0.146 0.000 2.948 143 H HA 0.082 4.640 4.556 0.003 0.000 0.351 143 H C 1.107 176.448 175.328 0.021 0.000 1.079 143 H CA 0.609 56.684 56.048 0.045 0.000 1.407 143 H CB 0.814 30.572 29.762 -0.007 0.000 1.373 143 H HN 0.531 nan 8.280 nan 0.000 0.605 144 T N -1.141 113.474 114.554 0.102 0.000 2.985 144 T HA 0.393 4.745 4.350 0.004 0.000 0.254 144 T C 1.027 175.745 174.700 0.031 0.000 1.021 144 T CA 0.224 62.356 62.100 0.053 0.000 0.957 144 T CB -0.114 68.771 68.868 0.028 0.000 1.047 144 T HN 0.793 nan 8.240 nan 0.000 0.511 151 H N 1.666 120.663 119.070 -0.122 0.000 2.742 151 H HA 0.320 4.878 4.556 0.004 0.000 0.302 151 H C -1.922 173.420 175.328 0.024 0.000 1.069 151 H CA -0.849 55.185 56.048 -0.022 0.000 1.446 151 H CB 0.742 30.507 29.762 0.005 0.000 1.462 151 H HN 0.234 nan 8.280 nan 0.000 0.499 152 P HA 0.090 nan 4.420 nan 0.000 0.282 152 P C -0.328 177.068 177.300 0.161 0.000 1.249 152 P CA -0.570 62.607 63.100 0.129 0.000 0.806 152 P CB 1.918 33.680 31.700 0.104 0.000 0.984 153 D N 0.680 121.151 120.400 0.117 0.000 2.240 153 D HA 0.083 4.725 4.640 0.004 0.000 0.206 153 D C 0.746 177.143 176.300 0.161 0.000 0.963 153 D CA 0.826 54.876 54.000 0.083 0.000 0.863 153 D CB 0.010 40.840 40.800 0.050 0.000 0.973 153 D HN 0.297 nan 8.370 nan 0.000 0.501 154 L N 1.327 122.643 121.223 0.156 0.000 2.334 154 L HA 0.242 4.584 4.340 0.004 0.000 0.277 154 L C 0.048 176.902 176.870 -0.026 0.000 1.075 154 L CA -1.140 53.740 54.840 0.065 0.000 0.804 154 L CB 1.171 43.267 42.059 0.061 0.000 1.174 154 L HN -0.087 nan 8.230 nan 0.000 0.438 155 L N 3.476 124.524 121.223 -0.291 0.000 2.559 155 L HA 0.001 4.344 4.340 0.004 0.000 0.274 155 L C 0.093 176.688 176.870 -0.460 0.000 1.205 155 L CA 0.750 55.196 54.840 -0.657 0.000 0.907 155 L CB 0.059 41.694 42.059 -0.708 0.000 1.153 155 L HN 0.510 nan 8.230 nan 0.000 0.490 156 Q N 3.964 123.498 119.800 -0.444 0.000 2.214 156 Q HA 0.447 4.789 4.340 0.004 0.000 0.251 156 Q C -0.808 174.952 176.000 -0.400 0.000 0.936 156 Q CA -0.343 55.262 55.803 -0.329 0.000 0.894 156 Q CB 1.856 30.463 28.738 -0.218 0.000 1.252 156 Q HN 0.739 nan 8.270 nan 0.000 0.448 157 c N 1.279 119.559 118.600 -0.533 0.000 2.889 157 c HA 0.806 5.378 4.570 0.004 0.000 0.307 157 c C -1.025 172.679 174.090 -0.643 0.000 1.251 157 c CA -0.583 55.374 56.329 -0.621 0.000 1.593 157 c CB 1.842 43.882 42.510 -0.783 0.000 2.104 157 c HN 0.757 nan 8.230 nan 0.000 0.476 158 L N 2.542 123.579 121.223 -0.310 0.000 2.588 158 L HA 0.459 4.801 4.340 0.004 0.000 0.263 158 L C -1.664 175.248 176.870 0.070 0.000 0.935 158 L CA 0.133 54.935 54.840 -0.062 0.000 0.891 158 L CB 1.727 43.786 42.059 -0.000 0.000 1.318 158 L HN 0.648 nan 8.230 nan 0.000 0.409 159 D N 5.120 125.639 120.400 0.198 0.000 2.359 159 D HA 0.670 5.312 4.640 0.004 0.000 0.230 159 D C -0.561 175.856 176.300 0.195 0.000 1.118 159 D CA 0.038 54.141 54.000 0.171 0.000 0.844 159 D CB 1.960 42.879 40.800 0.198 0.000 1.059 159 D HN 0.680 nan 8.370 nan 0.000 0.493 160 A N 3.914 126.768 122.820 0.057 0.000 2.449 160 A HA 0.676 4.999 4.320 0.004 0.000 0.302 160 A C -2.784 174.686 177.584 -0.191 0.000 1.048 160 A CA -1.421 50.555 52.037 -0.102 0.000 0.708 160 A CB 2.419 21.308 19.000 -0.184 0.000 1.274 160 A HN 0.239 nan 8.150 nan 0.000 0.410 161 P HA 0.395 nan 4.420 nan 0.000 0.281 161 P C -0.702 176.467 177.300 -0.218 0.000 1.249 161 P CA -0.331 62.651 63.100 -0.196 0.000 0.810 161 P CB 0.973 32.579 31.700 -0.156 0.000 1.008 162 L N 2.681 123.812 121.223 -0.154 0.000 2.410 162 L HA 0.193 4.535 4.340 0.004 0.000 0.273 162 L C 0.806 177.611 176.870 -0.107 0.000 1.144 162 L CA -0.335 54.423 54.840 -0.136 0.000 0.863 162 L CB -0.127 41.872 42.059 -0.101 0.000 1.140 162 L HN 0.222 nan 8.230 nan 0.000 0.463 163 L N 5.269 126.433 121.223 -0.098 0.000 2.399 163 L HA 0.389 4.732 4.340 0.004 0.000 0.266 163 L C -2.057 174.792 176.870 -0.036 0.000 1.114 163 L CA -1.969 52.830 54.840 -0.067 0.000 0.804 163 L CB 0.722 42.746 42.059 -0.059 0.000 1.146 163 L HN 0.345 nan 8.230 nan 0.000 0.451 164 P HA 0.053 nan 4.420 nan 0.000 0.271 164 P C 0.028 177.327 177.300 -0.001 0.000 1.216 164 P CA -0.398 62.694 63.100 -0.012 0.000 0.776 164 P CB 0.590 32.285 31.700 -0.009 0.000 0.881 165 Q N 2.181 121.985 119.800 0.006 0.000 2.197 165 Q HA -0.222 4.120 4.340 0.004 0.000 0.207 165 Q C 1.966 177.979 176.000 0.022 0.000 0.984 165 Q CA 2.193 58.007 55.803 0.019 0.000 0.869 165 Q CB -1.000 27.751 28.738 0.022 0.000 0.906 165 Q HN 0.589 nan 8.270 nan 0.000 0.426 166 A N 1.203 124.031 122.820 0.014 0.000 1.883 166 A HA -0.223 4.099 4.320 0.004 0.000 0.217 166 A C 1.734 179.325 177.584 0.010 0.000 1.186 166 A CA 1.995 54.039 52.037 0.012 0.000 0.624 166 A CB -0.621 18.383 19.000 0.007 0.000 0.822 166 A HN 0.342 nan 8.150 nan 0.000 0.444 167 D N -1.049 119.353 120.400 0.004 0.000 2.117 167 D HA -0.133 4.509 4.640 0.004 0.000 0.197 167 D C 1.855 178.154 176.300 -0.001 0.000 0.987 167 D CA 1.221 55.219 54.000 -0.004 0.000 0.829 167 D CB -0.548 40.246 40.800 -0.009 0.000 0.961 167 D HN 0.465 nan 8.370 nan 0.000 0.460 168 c N 0.984 119.596 118.600 0.021 0.000 2.455 168 c HA -0.140 4.432 4.570 0.004 0.000 0.281 168 c C 2.447 176.591 174.090 0.089 0.000 1.237 168 c CA 0.951 57.315 56.329 0.060 0.000 1.726 168 c CB -0.946 41.603 42.510 0.065 0.000 2.068 168 c HN 0.325 nan 8.230 nan 0.000 0.466 169 E N 0.453 120.701 120.200 0.080 0.000 2.130 169 E HA -0.211 4.141 4.350 0.004 0.000 0.196 169 E C 2.306 178.941 176.600 0.060 0.000 0.998 169 E CA 1.428 57.883 56.400 0.092 0.000 0.806 169 E CB -0.319 29.421 29.700 0.066 0.000 0.738 169 E HN 0.757 nan 8.360 nan 0.000 0.459 170 A N 0.913 123.744 122.820 0.018 0.000 1.972 170 A HA -0.162 4.160 4.320 0.004 0.000 0.219 170 A C 2.304 179.849 177.584 -0.064 0.000 1.169 170 A CA 1.520 53.549 52.037 -0.014 0.000 0.635 170 A CB -0.265 18.723 19.000 -0.020 0.000 0.810 170 A HN 0.115 nan 8.150 nan 0.000 0.446 171 S N -1.840 113.787 115.700 -0.121 0.000 2.406 171 S HA -0.005 4.467 4.470 0.004 0.000 0.228 171 S C -0.137 174.135 174.600 -0.547 0.000 1.020 171 S CA 0.802 58.778 58.200 -0.373 0.000 0.965 171 S CB -0.246 62.659 63.200 -0.492 0.000 0.798 171 S HN 0.625 nan 8.310 nan 0.000 0.488 172 Y N 0.585 120.929 120.300 0.073 0.000 2.535 172 Y HA 0.397 4.950 4.550 0.004 0.000 0.351 172 Y C -3.013 172.948 175.900 0.102 0.000 1.050 172 Y CA -3.079 55.095 58.100 0.122 0.000 1.168 172 Y CB 0.049 38.658 38.460 0.249 0.000 1.116 172 Y HN -0.007 nan 8.280 nan 0.000 0.654 173 P HA 0.077 nan 4.420 nan 0.000 0.261 173 P C 1.057 178.415 177.300 0.098 0.000 1.183 173 P CA 1.791 64.949 63.100 0.097 0.000 0.761 173 P CB 0.706 32.434 31.700 0.047 0.000 0.785 174 G N 3.165 112.015 108.800 0.083 0.000 2.184 174 G HA2 -0.329 3.633 3.960 0.004 0.000 0.264 174 G HA3 -0.329 3.633 3.960 0.004 0.000 0.264 174 G C 0.902 175.843 174.900 0.067 0.000 0.975 174 G CA 0.469 45.604 45.100 0.059 0.000 0.642 174 G HN 0.554 nan 8.290 nan 0.000 0.536 175 K N -0.600 119.878 120.400 0.130 0.000 2.365 175 K HA 0.330 4.652 4.320 0.004 0.000 0.195 175 K C 0.709 177.447 176.600 0.230 0.000 1.079 175 K CA 0.019 56.390 56.287 0.139 0.000 0.979 175 K CB 0.752 33.358 32.500 0.176 0.000 0.929 175 K HN 0.317 nan 8.250 nan 0.000 0.523 176 I N 3.670 124.386 120.570 0.244 0.000 2.379 176 I HA 0.024 4.197 4.170 0.004 0.000 0.290 176 I C 1.090 177.291 176.117 0.140 0.000 1.063 176 I CA 0.217 61.649 61.300 0.220 0.000 1.351 176 I CB 0.127 38.240 38.000 0.188 0.000 1.410 176 I HN 0.168 nan 8.210 nan 0.000 0.505 177 T N 1.592 116.227 114.554 0.135 0.000 2.902 177 T HA 0.294 4.647 4.350 0.004 0.000 0.287 177 T C 0.744 175.490 174.700 0.077 0.000 1.048 177 T CA -0.527 61.626 62.100 0.088 0.000 0.941 177 T CB 1.479 70.395 68.868 0.080 0.000 1.432 177 T HN 0.509 nan 8.240 nan 0.000 0.586 178 D N 0.254 120.686 120.400 0.053 0.000 2.348 178 D HA 0.045 4.688 4.640 0.004 0.000 0.211 178 D C 0.694 177.025 176.300 0.051 0.000 0.998 178 D CA 0.303 54.327 54.000 0.040 0.000 0.873 178 D CB 0.009 40.817 40.800 0.013 0.000 0.925 178 D HN 0.389 nan 8.370 nan 0.000 0.524 179 N N 0.261 119.009 118.700 0.079 0.000 2.276 179 N HA 0.139 4.881 4.740 0.004 0.000 0.212 179 N C 0.070 175.684 175.510 0.173 0.000 1.127 179 N CA 0.198 53.332 53.050 0.140 0.000 0.834 179 N CB 0.719 39.317 38.487 0.185 0.000 1.014 179 N HN 0.249 nan 8.380 nan 0.000 0.491 180 M N -0.240 119.438 119.600 0.129 0.000 2.619 180 M HA 0.479 4.961 4.480 0.004 0.000 0.297 180 M C -1.015 175.334 176.300 0.081 0.000 1.229 180 M CA -0.943 54.426 55.300 0.116 0.000 0.860 180 M CB 3.440 36.118 32.600 0.131 0.000 1.741 180 M HN -0.306 nan 8.290 nan 0.000 0.462 181 V N 0.750 120.705 119.914 0.069 0.000 2.969 181 V HA 0.499 4.621 4.120 0.004 0.000 0.304 181 V C -1.655 174.482 176.094 0.071 0.000 1.192 181 V CA -0.515 61.815 62.300 0.051 0.000 0.962 181 V CB 2.059 33.900 31.823 0.031 0.000 1.045 181 V HN 1.058 nan 8.190 nan 0.000 0.428 182 c N 5.337 123.963 118.600 0.044 0.000 2.350 182 c HA 0.773 5.345 4.570 0.004 0.000 0.348 182 c C 0.021 174.109 174.090 -0.002 0.000 1.260 182 c CA -0.481 55.889 56.329 0.068 0.000 1.966 182 c CB 0.822 43.364 42.510 0.052 0.000 2.380 182 c HN 0.692 nan 8.230 nan 0.000 0.535 183 V N 4.293 124.211 119.914 0.007 0.000 2.398 183 V HA 0.354 4.477 4.120 0.004 0.000 0.282 183 V C -0.836 175.183 176.094 -0.125 0.000 1.014 183 V CA -0.252 61.934 62.300 -0.189 0.000 0.838 183 V CB 0.269 31.782 31.823 -0.517 0.000 1.018 183 V HN 0.690 nan 8.190 nan 0.000 0.432 184 F N 3.916 123.890 119.950 0.039 0.000 2.415 184 F HA 0.484 5.013 4.527 0.003 0.000 0.348 184 F C 1.169 176.984 175.800 0.025 0.000 1.119 184 F CA -0.716 57.300 58.000 0.027 0.000 1.069 184 F CB 1.543 40.558 39.000 0.026 0.000 1.124 184 F HN 0.288 nan 8.300 nan 0.000 0.472 185 L N 1.751 123.063 121.223 0.148 0.000 2.465 185 L HA -0.070 4.273 4.340 0.004 0.000 0.224 185 L C 1.355 178.282 176.870 0.096 0.000 1.145 185 L CA 0.887 55.779 54.840 0.086 0.000 0.834 185 L CB -0.356 41.729 42.059 0.043 0.000 0.944 185 L HN 0.625 nan 8.230 nan 0.000 0.451 186 E N 0.297 120.579 120.200 0.137 0.000 2.299 186 E HA 0.158 4.510 4.350 0.004 0.000 0.193 186 E C 0.831 177.480 176.600 0.081 0.000 0.998 186 E CA 0.563 57.017 56.400 0.090 0.000 0.851 186 E CB 0.218 29.961 29.700 0.072 0.000 0.795 186 E HN 0.334 nan 8.360 nan 0.000 0.492 187 G N 1.826 110.702 108.800 0.127 0.000 3.439 187 G HA2 -0.200 3.762 3.960 0.004 0.000 0.686 187 G HA3 -0.200 3.762 3.960 0.004 0.000 0.686 187 G C -1.036 173.906 174.900 0.070 0.000 1.075 187 G CA -0.529 44.634 45.100 0.104 0.000 0.926 187 G HN 0.110 nan 8.290 nan 0.000 0.485 188 K N 0.756 121.189 120.400 0.054 0.000 4.532 188 K HA -0.006 4.317 4.320 0.004 0.000 0.567 188 K C 0.025 176.773 176.600 0.246 0.000 1.961 188 K CA 1.861 58.228 56.287 0.134 0.000 1.415 188 K CB 0.057 32.628 32.500 0.119 0.000 1.738 188 K HN 1.097 nan 8.250 nan 0.000 0.295 189 D N 0.170 120.671 120.400 0.168 0.000 2.807 189 D HA 0.222 4.864 4.640 0.004 0.000 0.279 189 D C -0.980 175.384 176.300 0.108 0.000 1.247 189 D CA -0.373 53.721 54.000 0.156 0.000 0.749 189 D CB 1.167 42.047 40.800 0.133 0.000 1.264 189 D HN 0.313 nan 8.370 nan 0.000 0.421 190 S N -0.338 115.423 115.700 0.101 0.000 2.626 190 S HA 0.633 5.105 4.470 0.004 0.000 0.257 190 S C -0.253 174.362 174.600 0.026 0.000 1.288 190 S CA -0.422 57.815 58.200 0.062 0.000 0.980 190 S CB 1.046 64.269 63.200 0.039 0.000 0.975 190 S HN 0.646 nan 8.310 nan 0.000 0.577 191 c N -0.451 118.155 118.600 0.010 0.000 3.249 191 c HA 0.349 4.922 4.570 0.004 0.000 0.350 191 c C -1.633 172.410 174.090 -0.078 0.000 1.431 191 c CA -0.718 55.592 56.329 -0.031 0.000 1.209 191 c CB 0.760 43.273 42.510 0.003 0.000 1.546 191 c HN 0.877 nan 8.230 nan 0.000 0.450 192 Q N 0.963 120.621 119.800 -0.238 0.000 2.262 192 Q HA 0.411 4.753 4.340 0.004 0.000 0.298 192 Q C 0.953 176.880 176.000 -0.121 0.000 1.083 192 Q CA 2.034 57.681 55.803 -0.259 0.000 0.962 192 Q CB 0.047 28.514 28.738 -0.452 0.000 1.104 192 Q HN 1.486 nan 8.270 nan 0.000 0.376 193 G N 2.512 111.362 108.800 0.083 0.000 2.284 193 G HA2 -0.193 3.769 3.960 0.004 0.000 0.201 193 G HA3 -0.193 3.769 3.960 0.004 0.000 0.201 193 G C 0.467 175.522 174.900 0.259 0.000 0.998 193 G CA 0.015 45.264 45.100 0.249 0.000 0.651 193 G HN 0.602 nan 8.290 nan 0.000 0.489 194 D N 1.112 121.600 120.400 0.146 0.000 2.348 194 D HA 0.171 4.814 4.640 0.004 0.000 0.211 194 D C 1.222 177.569 176.300 0.078 0.000 0.998 194 D CA 0.603 54.669 54.000 0.110 0.000 0.873 194 D CB 0.162 41.003 40.800 0.069 0.000 0.925 194 D HN 0.309 nan 8.370 nan 0.000 0.524 195 S N -0.323 115.423 115.700 0.076 0.000 2.626 195 S HA 0.242 4.714 4.470 0.004 0.000 0.303 195 S C 1.510 176.091 174.600 -0.032 0.000 1.256 195 S CA 0.890 59.128 58.200 0.064 0.000 1.069 195 S CB 0.673 63.960 63.200 0.146 0.000 0.807 195 S HN 0.503 nan 8.310 nan 0.000 0.500 196 G N 2.793 111.579 108.800 -0.023 0.000 2.234 196 G HA2 -0.187 3.776 3.960 0.004 0.000 0.235 196 G HA3 -0.187 3.776 3.960 0.004 0.000 0.235 196 G C 0.456 175.365 174.900 0.016 0.000 0.997 196 G CA -0.126 44.946 45.100 -0.046 0.000 0.623 196 G HN 1.152 nan 8.290 nan 0.000 0.514 197 G N 1.446 110.272 108.800 0.044 0.000 2.559 197 G HA2 0.467 4.429 3.960 0.004 0.000 0.235 197 G HA3 0.467 4.429 3.960 0.004 0.000 0.235 197 G C -1.546 173.406 174.900 0.087 0.000 1.266 197 G CA 0.302 45.438 45.100 0.060 0.000 0.847 197 G HN 0.439 nan 8.290 nan 0.000 0.583 198 P HA 0.395 nan 4.420 nan 0.000 0.282 198 P C -0.894 176.430 177.300 0.040 0.000 1.259 198 P CA -0.566 62.577 63.100 0.072 0.000 0.826 198 P CB 2.061 33.831 31.700 0.117 0.000 1.064 199 V N 2.069 121.967 119.914 -0.027 0.000 2.419 199 V HA 0.183 4.306 4.120 0.004 0.000 0.287 199 V C 0.014 176.048 176.094 -0.100 0.000 1.017 199 V CA -0.614 61.622 62.300 -0.106 0.000 0.844 199 V CB 1.831 33.501 31.823 -0.255 0.000 1.011 199 V HN 0.250 nan 8.190 nan 0.000 0.429 200 V N 3.896 123.764 119.914 -0.076 0.000 2.398 200 V HA 0.468 4.591 4.120 0.004 0.000 0.286 200 V C -0.118 175.936 176.094 -0.067 0.000 1.026 200 V CA -0.380 61.858 62.300 -0.105 0.000 0.868 200 V CB 1.672 33.403 31.823 -0.153 0.000 0.982 200 V HN 0.943 nan 8.190 nan 0.000 0.443 201 c N 3.637 122.193 118.600 -0.072 0.000 2.369 201 c HA 0.420 4.992 4.570 0.004 0.000 0.322 201 c C 0.884 174.951 174.090 -0.039 0.000 1.258 201 c CA -1.134 55.165 56.329 -0.051 0.000 1.487 201 c CB -0.105 42.370 42.510 -0.059 0.000 2.165 201 c HN 1.067 nan 8.230 nan 0.000 0.483 202 N N 1.867 120.555 118.700 -0.021 0.000 2.708 202 N HA -0.206 4.536 4.740 0.004 0.000 0.251 202 N C 1.061 176.559 175.510 -0.019 0.000 1.017 202 N CA 0.749 53.791 53.050 -0.013 0.000 0.742 202 N CB -0.851 37.629 38.487 -0.013 0.000 0.943 202 N HN 1.464 nan 8.380 nan 0.000 0.539 203 G N -0.838 107.947 108.800 -0.026 0.000 2.175 203 G HA2 -0.316 3.647 3.960 0.004 0.000 0.244 203 G HA3 -0.316 3.647 3.960 0.004 0.000 0.244 203 G C -0.091 174.760 174.900 -0.081 0.000 0.982 203 G CA 0.732 45.808 45.100 -0.039 0.000 0.641 203 G HN 0.745 nan 8.290 nan 0.000 0.527 210 Q N 2.312 122.075 119.800 -0.062 0.000 2.394 210 Q HA 0.508 4.850 4.340 0.004 0.000 0.218 210 Q C 0.588 176.574 176.000 -0.023 0.000 0.907 210 Q CA 0.908 56.687 55.803 -0.039 0.000 0.919 210 Q CB 1.600 30.301 28.738 -0.061 0.000 1.051 210 Q HN 0.775 nan 8.270 nan 0.000 0.538 211 G N 0.080 108.854 108.800 -0.044 0.000 2.672 211 G HA2 0.684 4.646 3.960 0.004 0.000 0.292 211 G HA3 0.684 4.646 3.960 0.004 0.000 0.292 211 G C -1.312 173.630 174.900 0.069 0.000 1.375 211 G CA -0.554 44.548 45.100 0.004 0.000 0.890 211 G HN 0.015 nan 8.290 nan 0.000 0.476 212 I N 0.856 121.526 120.570 0.166 0.000 2.466 212 I HA 0.238 4.411 4.170 0.004 0.000 0.289 212 I C -0.013 176.256 176.117 0.253 0.000 1.026 212 I CA -1.044 60.354 61.300 0.163 0.000 1.078 212 I CB 2.281 40.325 38.000 0.074 0.000 1.249 212 I HN 0.130 nan 8.210 nan 0.000 0.429 213 V N 5.056 125.116 119.914 0.244 0.000 2.557 213 V HA -0.046 4.076 4.120 0.004 0.000 0.301 213 V C 0.859 176.945 176.094 -0.013 0.000 1.026 213 V CA 0.854 63.162 62.300 0.014 0.000 1.137 213 V CB 0.865 32.714 31.823 0.045 0.000 0.917 213 V HN 0.983 nan 8.190 nan 0.000 0.484 214 S N 4.667 120.266 115.700 -0.169 0.000 3.334 214 S HA 0.369 4.842 4.470 0.004 0.000 0.224 214 S C -0.100 174.556 174.600 0.093 0.000 0.959 214 S CA 0.051 58.302 58.200 0.086 0.000 0.815 214 S CB 0.541 63.812 63.200 0.118 0.000 0.861 214 S HN 0.886 nan 8.310 nan 0.000 0.596 215 W N -0.155 121.001 121.300 -0.240 0.000 2.923 215 W HA 0.638 5.300 4.660 0.004 0.000 0.373 215 W C -0.395 175.967 176.519 -0.263 0.000 1.205 215 W CA -0.452 56.751 57.345 -0.236 0.000 1.180 215 W CB 0.280 29.601 29.460 -0.231 0.000 1.477 215 W HN 0.587 nan 8.180 nan 0.000 0.581 216 G N -0.329 108.536 108.800 0.109 0.000 2.342 216 G HA2 0.422 4.384 3.960 0.004 0.000 0.297 216 G HA3 0.422 4.384 3.960 0.004 0.000 0.297 216 G C -2.871 172.181 174.900 0.254 0.000 1.313 216 G CA -0.753 44.323 45.100 -0.040 0.000 0.830 216 G HN 0.886 nan 8.290 nan 0.000 0.506 220 c N 0.643 119.204 118.600 -0.065 0.000 3.158 220 c HA 0.767 5.339 4.570 0.004 0.000 0.228 220 c C -0.430 173.673 174.090 0.022 0.000 2.110 220 c CA -0.342 55.984 56.329 -0.005 0.000 1.407 220 c CB -1.985 40.526 42.510 0.002 0.000 2.635 220 c HN 0.597 nan 8.230 nan 0.000 0.509 221 L N -0.053 121.208 121.223 0.065 0.000 3.285 221 L HA 0.224 4.567 4.340 0.004 0.000 0.232 221 L C -2.907 174.014 176.870 0.085 0.000 0.996 221 L CA -0.966 53.914 54.840 0.068 0.000 1.046 221 L CB 1.607 43.707 42.059 0.068 0.000 1.549 221 L HN -0.102 nan 8.230 nan 0.000 0.427 222 P HA 0.131 nan 4.420 nan 0.000 0.266 222 P C -0.477 176.853 177.300 0.050 0.000 1.195 222 P CA 0.469 63.606 63.100 0.062 0.000 0.768 222 P CB 0.326 32.055 31.700 0.049 0.000 0.838 223 D N 0.180 120.599 120.400 0.030 0.000 3.039 223 D HA -0.180 4.462 4.640 0.004 0.000 0.222 223 D C -0.392 175.861 176.300 -0.078 0.000 1.179 223 D CA 1.051 55.039 54.000 -0.021 0.000 0.880 223 D CB -1.513 39.269 40.800 -0.032 0.000 1.115 223 D HN 0.518 nan 8.370 nan 0.000 0.416 224 N N 0.863 119.562 118.700 -0.001 0.000 2.765 224 N HA 0.151 4.893 4.740 0.004 0.000 0.277 224 N C -2.509 173.094 175.510 0.154 0.000 1.750 224 N CA -0.690 52.380 53.050 0.033 0.000 0.827 224 N CB 1.991 40.600 38.487 0.204 0.000 1.200 224 N HN 0.142 nan 8.380 nan 0.000 0.494 225 P HA 0.095 nan 4.420 nan 0.000 0.273 225 P C 0.559 177.955 177.300 0.161 0.000 1.250 225 P CA 0.025 63.206 63.100 0.134 0.000 0.793 225 P CB 1.047 32.793 31.700 0.077 0.000 1.011 226 G N -0.402 108.464 108.800 0.110 0.000 2.503 226 G HA2 0.430 4.392 3.960 0.004 0.000 0.257 226 G HA3 0.430 4.392 3.960 0.004 0.000 0.257 226 G C -0.653 174.112 174.900 -0.225 0.000 1.214 226 G CA -0.441 44.598 45.100 -0.103 0.000 0.839 226 G HN 0.343 nan 8.290 nan 0.000 0.559 227 V N 1.577 121.048 119.914 -0.738 0.000 2.417 227 V HA 0.481 4.604 4.120 0.004 0.000 0.291 227 V C -1.020 174.619 176.094 -0.758 0.000 1.024 227 V CA -0.667 61.166 62.300 -0.778 0.000 0.861 227 V CB 0.702 31.520 31.823 -1.674 0.000 0.985 227 V HN 0.615 nan 8.190 nan 0.000 0.436 228 Y N 0.684 120.830 120.300 -0.256 0.000 2.536 228 Y HA 0.538 5.090 4.550 0.003 0.000 0.347 228 Y C 0.731 176.604 175.900 -0.045 0.000 1.000 228 Y CA -1.114 56.915 58.100 -0.119 0.000 1.051 228 Y CB 1.655 40.066 38.460 -0.080 0.000 1.259 228 Y HN 0.515 nan 8.280 nan 0.000 0.468 229 T N 2.111 116.756 114.554 0.151 0.000 2.834 229 T HA 0.087 4.439 4.350 0.004 0.000 0.298 229 T C 0.011 174.789 174.700 0.131 0.000 0.966 229 T CA -0.535 61.634 62.100 0.115 0.000 1.141 229 T CB 0.110 68.992 68.868 0.023 0.000 0.905 229 T HN 0.378 nan 8.240 nan 0.000 0.535 230 K N 3.874 124.377 120.400 0.171 0.000 2.220 230 K HA 0.187 4.509 4.320 0.004 0.000 0.283 230 K C 1.041 177.789 176.600 0.246 0.000 1.098 230 K CA -0.335 56.050 56.287 0.162 0.000 0.928 230 K CB -0.048 32.535 32.500 0.137 0.000 1.214 230 K HN 0.393 nan 8.250 nan 0.000 0.442 231 V N 3.464 123.483 119.914 0.175 0.000 2.568 231 V HA -0.339 3.783 4.120 0.004 0.000 0.253 231 V C 2.283 178.526 176.094 0.248 0.000 1.072 231 V CA 1.786 64.215 62.300 0.214 0.000 1.084 231 V CB -1.123 30.763 31.823 0.105 0.000 0.676 231 V HN 0.997 nan 8.190 nan 0.000 0.469 232 c N 0.287 118.977 118.600 0.151 0.000 2.409 232 c HA -0.064 4.508 4.570 0.004 0.000 0.288 232 c C 2.022 176.163 174.090 0.086 0.000 1.395 232 c CA 0.490 56.879 56.329 0.099 0.000 1.792 232 c CB -1.654 40.886 42.510 0.050 0.000 1.847 232 c HN 0.593 nan 8.230 nan 0.000 0.534 233 N N -0.272 118.483 118.700 0.091 0.000 2.398 233 N HA 0.104 4.846 4.740 0.004 0.000 0.188 233 N C 0.224 175.559 175.510 -0.293 0.000 1.122 233 N CA 0.642 53.616 53.050 -0.128 0.000 0.866 233 N CB -0.159 38.166 38.487 -0.270 0.000 0.970 233 N HN 0.759 nan 8.380 nan 0.000 0.462 234 Y N -1.386 118.993 120.300 0.131 0.000 2.626 234 Y HA 0.249 4.801 4.550 0.004 0.000 0.248 234 Y C 1.797 177.848 175.900 0.251 0.000 1.147 234 Y CA -0.313 57.933 58.100 0.243 0.000 1.219 234 Y CB 0.112 38.766 38.460 0.323 0.000 1.279 234 Y HN -0.232 nan 8.280 nan 0.000 0.541 235 V N 0.548 120.611 119.914 0.248 0.000 2.252 235 V HA -0.353 3.770 4.120 0.004 0.000 0.249 235 V C 1.854 178.010 176.094 0.102 0.000 1.056 235 V CA 2.488 64.873 62.300 0.141 0.000 1.022 235 V CB -0.290 31.578 31.823 0.076 0.000 0.641 235 V HN 0.457 nan 8.190 nan 0.000 0.445 236 D N -1.578 118.886 120.400 0.107 0.000 2.149 236 D HA -0.238 4.404 4.640 0.004 0.000 0.198 236 D C 1.842 178.199 176.300 0.095 0.000 0.990 236 D CA 1.784 55.828 54.000 0.074 0.000 0.839 236 D CB -0.115 40.727 40.800 0.070 0.000 0.948 236 D HN 0.710 nan 8.370 nan 0.000 0.460 237 W N 1.961 123.276 121.300 0.025 0.000 2.409 237 W HA -0.025 4.639 4.660 0.006 0.000 0.299 237 W C 2.065 178.565 176.519 -0.032 0.000 1.203 237 W CA 0.625 57.977 57.345 0.012 0.000 1.298 237 W CB -0.404 29.112 29.460 0.093 0.000 1.127 237 W HN -0.182 nan 8.180 nan 0.000 0.528 238 I N 0.647 121.114 120.570 -0.172 0.000 2.127 238 I HA -0.397 3.775 4.170 0.004 0.000 0.241 238 I C 2.755 178.590 176.117 -0.470 0.000 1.075 238 I CA 2.103 63.140 61.300 -0.438 0.000 1.334 238 I CB -1.016 36.911 38.000 -0.121 0.000 1.040 238 I HN 0.134 nan 8.210 nan 0.000 0.405 239 Q N 1.137 120.776 119.800 -0.268 0.000 2.014 239 Q HA -0.339 4.004 4.340 0.004 0.000 0.207 239 Q C 1.850 177.672 176.000 -0.297 0.000 0.993 239 Q CA 2.739 58.396 55.803 -0.243 0.000 0.850 239 Q CB -0.257 28.403 28.738 -0.131 0.000 0.916 239 Q HN 0.508 nan 8.270 nan 0.000 0.417 240 D N -0.908 119.334 120.400 -0.263 0.000 2.127 240 D HA -0.189 4.454 4.640 0.004 0.000 0.190 240 D C 1.729 177.824 176.300 -0.343 0.000 1.000 240 D CA 2.709 56.564 54.000 -0.242 0.000 0.839 240 D CB -0.157 40.544 40.800 -0.165 0.000 0.955 240 D HN 0.355 nan 8.370 nan 0.000 0.446 241 T N 0.183 114.403 114.554 -0.556 0.000 2.635 241 T HA -0.187 4.166 4.350 0.004 0.000 0.267 241 T C 2.107 176.431 174.700 -0.627 0.000 1.040 241 T CA 1.475 63.208 62.100 -0.612 0.000 1.156 241 T CB -0.457 67.828 68.868 -0.972 0.000 0.863 241 T HN 0.216 nan 8.240 nan 0.000 0.430 242 I N 1.478 121.533 120.570 -0.859 0.000 2.118 242 I HA -0.211 3.961 4.170 0.004 0.000 0.241 242 I C 2.708 178.567 176.117 -0.430 0.000 1.070 242 I CA 1.367 62.048 61.300 -1.032 0.000 1.327 242 I CB -0.477 36.942 38.000 -0.968 0.000 1.034 242 I HN 0.205 nan 8.210 nan 0.000 0.405 243 A N 0.156 122.792 122.820 -0.306 0.000 2.264 243 A HA 0.249 4.571 4.320 0.004 0.000 0.207 243 A C 1.716 179.240 177.584 -0.100 0.000 1.196 243 A CA 1.234 53.180 52.037 -0.152 0.000 0.778 243 A CB -0.588 18.334 19.000 -0.130 0.000 0.779 243 A HN 0.481 nan 8.150 nan 0.000 0.483 244 A N -1.021 121.730 122.820 -0.114 0.000 2.585 244 A HA 0.382 4.704 4.320 0.004 0.000 0.266 244 A C 0.358 177.950 177.584 0.013 0.000 1.178 244 A CA -0.397 51.609 52.037 -0.053 0.000 0.966 244 A CB 0.314 19.268 19.000 -0.076 0.000 1.170 244 A HN 0.422 nan 8.150 nan 0.000 0.558 245 N N 0.000 118.745 118.700 0.075 0.000 1.763 245 N HA 0.000 4.742 4.740 0.004 0.000 0.220 245 N CA 0.000 53.166 53.050 0.194 0.000 0.885 245 N CB 0.000 38.698 38.487 0.351 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667