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 2htl_1_C DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.202 176.094 0.180 0.000 1.182 2 V CA 0.000 62.426 62.300 0.211 0.000 1.235 2 V CB 0.000 31.850 31.823 0.045 0.000 1.184 3 R N 4.289 124.920 120.500 0.219 0.000 2.480 3 R HA 0.803 5.148 4.340 0.009 0.000 0.306 3 R C -1.595 174.815 176.300 0.183 0.000 0.958 3 R CA -0.905 55.289 56.100 0.156 0.000 0.861 3 R CB 1.994 32.349 30.300 0.092 0.000 1.171 3 R HN 0.902 nan 8.270 nan 0.000 0.445 4 L N 6.053 127.374 121.223 0.165 0.000 2.295 4 L HA 0.389 4.734 4.340 0.009 0.000 0.281 4 L C -0.572 176.361 176.870 0.104 0.000 1.018 4 L CA -0.620 54.300 54.840 0.135 0.000 0.841 4 L CB 1.555 43.694 42.059 0.134 0.000 1.218 4 L HN 0.367 nan 8.230 nan 0.000 0.424 5 L N 5.979 127.244 121.223 0.070 0.000 2.301 5 L HA 0.376 4.721 4.340 0.009 0.000 0.278 5 L C -0.138 176.777 176.870 0.075 0.000 1.022 5 L CA -0.233 54.650 54.840 0.072 0.000 0.854 5 L CB 1.311 43.401 42.059 0.050 0.000 1.226 5 L HN 0.623 nan 8.230 nan 0.000 0.429 6 E N 3.478 123.747 120.200 0.115 0.000 2.146 6 E HA 0.344 4.699 4.350 0.009 0.000 0.282 6 E C -0.655 176.030 176.600 0.142 0.000 0.989 6 E CA -0.458 56.043 56.400 0.170 0.000 0.799 6 E CB 1.699 31.570 29.700 0.285 0.000 1.088 6 E HN 0.523 nan 8.360 nan 0.000 0.397 7 S N 1.606 117.381 115.700 0.126 0.000 2.768 7 S HA 0.787 5.263 4.470 0.009 0.000 0.300 7 S C 0.963 175.606 174.600 0.071 0.000 1.122 7 S CA -0.022 58.228 58.200 0.083 0.000 0.995 7 S CB 1.449 64.687 63.200 0.063 0.000 1.195 7 S HN 1.059 nan 8.310 nan 0.000 0.547 8 G N -0.844 107.973 108.800 0.029 0.000 2.253 8 G HA2 0.010 3.975 3.960 0.009 0.000 0.209 8 G HA3 0.010 3.975 3.960 0.009 0.000 0.209 8 G C 0.504 175.378 174.900 -0.043 0.000 0.997 8 G CA -0.117 44.979 45.100 -0.006 0.000 0.640 8 G HN 1.373 nan 8.290 nan 0.000 0.496 9 G N 0.087 108.867 108.800 -0.034 0.000 2.483 9 G HA2 0.693 4.658 3.960 0.009 0.000 0.248 9 G HA3 0.693 4.658 3.960 0.009 0.000 0.248 9 G C 0.609 175.494 174.900 -0.024 0.000 1.248 9 G CA 1.027 46.101 45.100 -0.044 0.000 0.838 9 G HN 1.563 nan 8.290 nan 0.000 0.566 10 G N -0.274 108.514 108.800 -0.021 0.000 2.565 10 G HA2 0.445 4.410 3.960 0.009 0.000 0.142 10 G HA3 0.445 4.410 3.960 0.009 0.000 0.142 10 G C -1.618 173.285 174.900 0.005 0.000 1.181 10 G CA -0.383 44.711 45.100 -0.010 0.000 1.066 10 G HN 1.167 nan 8.290 nan 0.000 0.530 11 L N 1.625 122.859 121.223 0.019 0.000 2.319 11 L HA 0.772 5.117 4.340 0.009 0.000 0.281 11 L C -0.001 176.898 176.870 0.049 0.000 1.005 11 L CA -0.785 54.089 54.840 0.056 0.000 0.828 11 L CB 1.386 43.504 42.059 0.098 0.000 1.227 11 L HN 0.890 nan 8.230 nan 0.000 0.415 12 V N 1.832 121.774 119.914 0.046 0.000 3.046 12 V HA 0.648 4.773 4.120 0.009 0.000 0.316 12 V C -0.410 175.710 176.094 0.043 0.000 1.104 12 V CA -0.923 61.394 62.300 0.029 0.000 1.006 12 V CB 1.649 33.471 31.823 -0.002 0.000 1.058 12 V HN 0.776 nan 8.190 nan 0.000 0.440 13 Q N 1.005 120.819 119.800 0.024 0.000 2.260 13 Q HA 0.442 4.787 4.340 0.009 0.000 0.242 13 Q C -2.529 173.477 176.000 0.010 0.000 0.932 13 Q CA -1.758 54.057 55.803 0.020 0.000 0.891 13 Q CB 0.774 29.516 28.738 0.007 0.000 1.222 13 Q HN 0.533 nan 8.270 nan 0.000 0.453 14 P HA -0.093 nan 4.420 nan 0.000 0.269 14 P C 0.729 178.022 177.300 -0.012 0.000 1.211 14 P CA 1.032 64.132 63.100 0.001 0.000 0.781 14 P CB 0.254 31.953 31.700 -0.001 0.000 0.877 15 G N 0.354 109.142 108.800 -0.020 0.000 2.257 15 G HA2 -0.238 3.727 3.960 0.009 0.000 0.267 15 G HA3 -0.238 3.727 3.960 0.009 0.000 0.267 15 G C 0.768 175.648 174.900 -0.034 0.000 0.984 15 G CA 0.419 45.502 45.100 -0.029 0.000 0.626 15 G HN 0.894 nan 8.290 nan 0.000 0.540 16 G N -0.508 108.274 108.800 -0.030 0.000 2.546 16 G HA2 0.770 4.735 3.960 0.009 0.000 0.239 16 G HA3 0.770 4.735 3.960 0.009 0.000 0.239 16 G C 0.281 175.152 174.900 -0.048 0.000 1.476 16 G CA 1.076 46.156 45.100 -0.035 0.000 1.064 16 G HN 1.894 nan 8.290 nan 0.000 0.561 17 S N -1.785 113.885 115.700 -0.052 0.000 2.587 17 S HA 0.664 5.139 4.470 0.009 0.000 0.269 17 S C -0.992 173.565 174.600 -0.070 0.000 1.154 17 S CA -0.531 57.628 58.200 -0.068 0.000 0.824 17 S CB 1.350 64.504 63.200 -0.076 0.000 1.118 17 S HN 1.625 nan 8.310 nan 0.000 0.462 18 L N -1.546 119.622 121.223 -0.091 0.000 2.540 18 L HA 0.776 5.121 4.340 0.009 0.000 0.256 18 L C -1.467 175.330 176.870 -0.122 0.000 1.001 18 L CA -0.992 53.788 54.840 -0.099 0.000 0.843 18 L CB 2.165 44.159 42.059 -0.109 0.000 1.436 18 L HN 0.862 nan 8.230 nan 0.000 0.410 19 K N 2.660 122.997 120.400 -0.104 0.000 2.473 19 K HA 0.578 4.903 4.320 0.009 0.000 0.246 19 K C -1.167 175.386 176.600 -0.078 0.000 1.011 19 K CA -0.560 55.672 56.287 -0.092 0.000 0.984 19 K CB 0.916 33.373 32.500 -0.072 0.000 1.250 19 K HN 0.682 nan 8.250 nan 0.000 0.454 20 L N 2.255 123.375 121.223 -0.171 0.000 2.439 20 L HA 0.240 4.586 4.340 0.009 0.000 0.269 20 L C -0.146 176.761 176.870 0.062 0.000 1.179 20 L CA -0.090 54.651 54.840 -0.165 0.000 0.828 20 L CB 1.376 43.143 42.059 -0.487 0.000 1.106 20 L HN 0.588 nan 8.230 nan 0.000 0.467 21 S N 0.944 116.769 115.700 0.209 0.000 2.571 21 S HA 0.335 4.811 4.470 0.009 0.000 0.284 21 S C -1.088 173.695 174.600 0.304 0.000 1.128 21 S CA -0.657 57.743 58.200 0.334 0.000 0.970 21 S CB 1.794 65.196 63.200 0.338 0.000 1.039 21 S HN 0.710 nan 8.310 nan 0.000 0.485 22 c N 3.695 122.437 118.600 0.236 0.000 2.301 22 c HA 0.853 5.428 4.570 0.009 0.000 0.323 22 c C 0.277 174.319 174.090 -0.080 0.000 1.265 22 c CA -0.330 56.045 56.329 0.076 0.000 1.503 22 c CB -1.208 41.237 42.510 -0.109 0.000 2.195 22 c HN 0.975 nan 8.230 nan 0.000 0.477 23 A N 4.959 127.745 122.820 -0.057 0.000 2.292 23 A HA 0.851 5.176 4.320 0.009 0.000 0.319 23 A C 0.017 177.530 177.584 -0.119 0.000 1.206 23 A CA -0.079 51.882 52.037 -0.126 0.000 0.835 23 A CB 0.830 19.785 19.000 -0.075 0.000 1.164 23 A HN 1.776 nan 8.150 nan 0.000 0.505 24 A N 2.081 124.764 122.820 -0.227 0.000 2.337 24 A HA 0.842 5.168 4.320 0.009 0.000 0.329 24 A C 0.031 177.443 177.584 -0.286 0.000 1.146 24 A CA 0.019 51.929 52.037 -0.211 0.000 0.800 24 A CB 0.875 19.744 19.000 -0.219 0.000 1.220 24 A HN 2.021 nan 8.150 nan 0.000 0.472 25 S N 0.339 115.900 115.700 -0.230 0.000 2.543 25 S HA 0.689 5.164 4.470 0.009 0.000 0.271 25 S C 0.161 174.712 174.600 -0.081 0.000 1.148 25 S CA 0.050 58.141 58.200 -0.182 0.000 0.914 25 S CB 1.144 64.301 63.200 -0.071 0.000 1.096 25 S HN 2.626 nan 8.310 nan 0.000 0.471 26 G N 1.075 109.828 108.800 -0.078 0.000 2.138 26 G HA2 0.086 4.051 3.960 0.009 0.000 0.193 26 G HA3 0.086 4.051 3.960 0.009 0.000 0.193 26 G C -0.338 174.738 174.900 0.294 0.000 0.998 26 G CA 0.160 45.329 45.100 0.116 0.000 0.668 26 G HN 2.047 nan 8.290 nan 0.000 0.516 27 F N -2.133 117.837 119.950 0.033 0.000 2.799 27 F HA 0.629 5.160 4.527 0.008 0.000 0.316 27 F C -0.802 175.069 175.800 0.119 0.000 1.155 27 F CA -1.700 56.337 58.000 0.062 0.000 0.916 27 F CB 0.445 39.447 39.000 0.003 0.000 1.294 27 F HN -0.005 nan 8.300 nan 0.000 0.447 28 D N 1.541 122.131 120.400 0.318 0.000 2.389 28 D HA -0.036 4.609 4.640 0.009 0.000 0.263 28 D C 0.503 177.020 176.300 0.361 0.000 1.255 28 D CA 0.451 54.605 54.000 0.256 0.000 0.914 28 D CB 0.257 41.211 40.800 0.256 0.000 1.116 28 D HN 0.653 nan 8.370 nan 0.000 0.502 29 Y N 3.395 123.710 120.300 0.025 0.000 2.314 29 Y HA -0.066 4.489 4.550 0.008 0.000 0.293 29 Y C 1.154 177.161 175.900 0.177 0.000 1.129 29 Y CA 0.655 58.771 58.100 0.027 0.000 1.201 29 Y CB 0.095 38.465 38.460 -0.150 0.000 0.999 29 Y HN 0.257 nan 8.280 nan 0.000 0.541 30 S N 0.372 116.147 115.700 0.125 0.000 2.632 30 S HA 0.090 4.565 4.470 0.009 0.000 0.254 30 S C 0.721 175.373 174.600 0.085 0.000 1.291 30 S CA 0.134 58.357 58.200 0.037 0.000 0.974 30 S CB 0.432 63.666 63.200 0.057 0.000 1.016 30 S HN 0.430 nan 8.310 nan 0.000 0.579 31 R N -1.827 118.683 120.500 0.017 0.000 4.074 31 R HA -0.228 4.118 4.340 0.009 0.000 0.379 31 R C -0.593 175.698 176.300 -0.014 0.000 0.711 31 R CA 1.808 57.906 56.100 -0.004 0.000 1.712 31 R CB -1.669 28.622 30.300 -0.016 0.000 2.173 31 R HN 0.658 nan 8.270 nan 0.000 0.449 32 Y N -0.273 120.059 120.300 0.054 0.000 2.320 32 Y HA 0.245 4.800 4.550 0.008 0.000 0.334 32 Y C 0.527 176.431 175.900 0.007 0.000 1.055 32 Y CA -0.946 57.226 58.100 0.120 0.000 1.143 32 Y CB 0.770 39.300 38.460 0.117 0.000 1.193 32 Y HN -0.054 nan 8.280 nan 0.000 0.477 33 W N 4.914 126.298 121.300 0.140 0.000 2.218 33 W HA 0.349 5.014 4.660 0.008 0.000 0.326 33 W C -0.579 175.942 176.519 0.004 0.000 1.276 33 W CA -0.493 56.852 57.345 0.001 0.000 1.210 33 W CB 0.441 29.837 29.460 -0.108 0.000 1.143 33 W HN 0.158 nan 8.180 nan 0.000 0.563 34 M N 2.906 122.564 119.600 0.096 0.000 2.383 34 M HA 0.346 4.831 4.480 0.009 0.000 0.325 34 M C -0.421 175.890 176.300 0.019 0.000 1.092 34 M CA -0.866 54.437 55.300 0.005 0.000 0.961 34 M CB 1.630 34.178 32.600 -0.086 0.000 1.672 34 M HN 0.326 nan 8.290 nan 0.000 0.438 35 S N 1.914 117.590 115.700 -0.040 0.000 2.548 35 S HA 0.746 5.221 4.470 0.009 0.000 0.286 35 S C -2.104 172.389 174.600 -0.178 0.000 1.098 35 S CA -0.517 57.717 58.200 0.057 0.000 0.930 35 S CB 1.096 64.538 63.200 0.404 0.000 1.070 35 S HN 0.608 nan 8.310 nan 0.000 0.480 36 W N 2.793 124.090 121.300 -0.005 0.000 2.429 36 W HA 0.676 5.340 4.660 0.007 0.000 0.314 36 W C -0.839 175.595 176.519 -0.142 0.000 1.062 36 W CA -0.556 56.754 57.345 -0.057 0.000 1.211 36 W CB 1.687 31.102 29.460 -0.074 0.000 1.305 36 W HN 0.378 nan 8.180 nan 0.000 0.476 37 V N 4.725 124.754 119.914 0.191 0.000 2.623 37 V HA 0.475 4.600 4.120 0.009 0.000 0.304 37 V C -0.291 175.913 176.094 0.183 0.000 1.054 37 V CA -1.242 61.105 62.300 0.079 0.000 0.882 37 V CB 1.686 33.422 31.823 -0.145 0.000 1.002 37 V HN 0.581 nan 8.190 nan 0.000 0.424 38 R N 3.836 124.337 120.500 0.002 0.000 2.604 38 R HA 0.748 5.093 4.340 0.009 0.000 0.287 38 R C -0.780 175.491 176.300 -0.049 0.000 0.970 38 R CA -0.777 55.196 56.100 -0.211 0.000 0.946 38 R CB 2.107 31.953 30.300 -0.756 0.000 1.127 38 R HN 0.648 nan 8.270 nan 0.000 0.473 39 Q N 2.458 122.240 119.800 -0.030 0.000 2.401 39 Q HA 0.360 4.705 4.340 0.009 0.000 0.260 39 Q C -1.016 174.982 176.000 -0.003 0.000 1.034 39 Q CA -0.624 55.211 55.803 0.053 0.000 0.737 39 Q CB 1.879 30.733 28.738 0.193 0.000 1.227 39 Q HN 0.855 nan 8.270 nan 0.000 0.488 40 A N 5.238 128.056 122.820 -0.005 0.000 2.546 40 A HA 0.260 4.585 4.320 0.009 0.000 0.243 40 A C -2.246 175.356 177.584 0.031 0.000 1.063 40 A CA -0.735 51.308 52.037 0.011 0.000 0.757 40 A CB -0.258 18.757 19.000 0.026 0.000 0.991 40 A HN 0.522 nan 8.150 nan 0.000 0.503 41 P HA 0.204 nan 4.420 nan 0.000 0.264 41 P C 0.942 178.267 177.300 0.042 0.000 1.193 41 P CA 1.781 64.905 63.100 0.041 0.000 0.763 41 P CB 0.465 32.193 31.700 0.047 0.000 0.810 42 G N 1.683 110.507 108.800 0.040 0.000 2.305 42 G HA2 -0.282 3.683 3.960 0.009 0.000 0.287 42 G HA3 -0.282 3.683 3.960 0.009 0.000 0.287 42 G C -0.035 174.886 174.900 0.035 0.000 1.036 42 G CA 0.383 45.505 45.100 0.037 0.000 0.887 42 G HN 0.572 nan 8.290 nan 0.000 0.505 43 K N -1.569 118.853 120.400 0.037 0.000 2.367 43 K HA 0.640 4.965 4.320 0.009 0.000 0.272 43 K C 0.773 177.395 176.600 0.038 0.000 1.046 43 K CA -0.592 55.717 56.287 0.036 0.000 0.895 43 K CB 0.890 33.413 32.500 0.039 0.000 1.512 43 K HN 0.371 nan 8.250 nan 0.000 0.433 44 G N 0.612 109.436 108.800 0.040 0.000 2.606 44 G HA2 0.340 4.305 3.960 0.009 0.000 0.252 44 G HA3 0.340 4.305 3.960 0.009 0.000 0.252 44 G C -0.451 174.482 174.900 0.056 0.000 1.206 44 G CA -0.476 44.650 45.100 0.043 0.000 0.861 44 G HN 0.297 nan 8.290 nan 0.000 0.561 45 L N 0.845 122.105 121.223 0.062 0.000 2.397 45 L HA 0.373 4.718 4.340 0.009 0.000 0.271 45 L C 0.429 177.361 176.870 0.103 0.000 1.148 45 L CA -0.044 54.851 54.840 0.091 0.000 0.825 45 L CB 0.928 43.044 42.059 0.095 0.000 1.117 45 L HN 0.279 nan 8.230 nan 0.000 0.456 46 K N 1.928 122.393 120.400 0.109 0.000 2.426 46 K HA 0.260 4.585 4.320 0.009 0.000 0.251 46 K C -1.512 175.190 176.600 0.170 0.000 0.941 46 K CA -0.639 55.732 56.287 0.139 0.000 0.808 46 K CB 2.222 34.785 32.500 0.105 0.000 1.265 46 K HN 0.476 nan 8.250 nan 0.000 0.432 47 W N 4.727 126.046 121.300 0.032 0.000 2.338 47 W HA 0.224 4.889 4.660 0.007 0.000 0.307 47 W C 0.404 176.945 176.519 0.037 0.000 1.167 47 W CA -0.594 56.779 57.345 0.046 0.000 1.208 47 W CB 0.444 29.987 29.460 0.138 0.000 1.228 47 W HN 0.493 nan 8.180 nan 0.000 0.499 48 I N 4.444 124.687 120.570 -0.545 0.000 2.368 48 I HA 0.327 4.502 4.170 0.009 0.000 0.238 48 I C 1.325 176.772 176.117 -1.117 0.000 1.076 48 I CA 1.319 62.172 61.300 -0.746 0.000 1.397 48 I CB -1.579 36.036 38.000 -0.642 0.000 1.141 48 I HN 0.569 nan 8.210 nan 0.000 0.430 49 G N 0.474 108.521 108.800 -1.254 0.000 2.490 49 G HA2 0.518 4.483 3.960 0.009 0.000 0.308 49 G HA3 0.518 4.483 3.960 0.009 0.000 0.308 49 G C -1.672 173.057 174.900 -0.285 0.000 1.286 49 G CA -0.358 44.114 45.100 -1.047 0.000 0.825 49 G HN 0.337 nan 8.290 nan 0.000 0.479 50 E N -1.539 118.687 120.200 0.044 0.000 2.390 50 E HA 0.681 5.037 4.350 0.009 0.000 0.280 50 E C -1.919 174.757 176.600 0.127 0.000 0.992 50 E CA -0.926 55.624 56.400 0.249 0.000 0.790 50 E CB 2.628 32.629 29.700 0.501 0.000 1.248 50 E HN 0.640 nan 8.360 nan 0.000 0.447 51 I N 2.480 123.100 120.570 0.083 0.000 2.582 51 I HA 0.322 4.497 4.170 0.009 0.000 0.292 51 I C -1.140 174.730 176.117 -0.412 0.000 1.066 51 I CA -0.948 60.290 61.300 -0.103 0.000 1.053 51 I CB 1.745 39.716 38.000 -0.049 0.000 1.241 51 I HN 0.735 nan 8.210 nan 0.000 0.421 52 N N 7.054 125.226 118.700 -0.879 0.000 2.483 52 N HA 0.357 5.102 4.740 0.009 0.000 0.269 52 N C -2.428 172.595 175.510 -0.812 0.000 1.209 52 N CA -1.750 50.322 53.050 -1.631 0.000 0.969 52 N CB 0.398 37.721 38.487 -1.939 0.000 1.173 52 N HN 0.250 nan 8.380 nan 0.000 0.475 53 P HA -0.175 nan 4.420 nan 0.000 0.216 53 P C 1.027 178.187 177.300 -0.233 0.000 1.154 53 P CA 1.659 64.543 63.100 -0.359 0.000 0.865 53 P CB 0.019 31.566 31.700 -0.255 0.000 0.789 54 V N -4.465 115.303 119.914 -0.243 0.000 3.563 54 V HA 0.153 4.279 4.120 0.009 0.000 0.299 54 V C 0.735 176.751 176.094 -0.131 0.000 1.290 54 V CA 0.347 62.561 62.300 -0.143 0.000 1.201 54 V CB -1.636 30.122 31.823 -0.109 0.000 1.045 54 V HN 0.068 nan 8.190 nan 0.000 0.425 55 S N 0.882 116.480 115.700 -0.171 0.000 3.350 55 S HA -0.231 4.244 4.470 0.009 0.000 0.341 55 S C 1.344 175.887 174.600 -0.094 0.000 1.176 55 S CA 1.397 59.527 58.200 -0.117 0.000 0.972 55 S CB -1.824 61.355 63.200 -0.035 0.000 0.953 55 S HN 1.209 nan 8.310 nan 0.000 0.565 56 S N -1.491 114.134 115.700 -0.124 0.000 2.557 56 S HA 0.397 4.872 4.470 0.009 0.000 0.223 56 S C 0.271 174.827 174.600 -0.073 0.000 0.969 56 S CA -0.138 58.015 58.200 -0.077 0.000 0.927 56 S CB 0.608 63.770 63.200 -0.062 0.000 0.806 56 S HN 0.372 nan 8.310 nan 0.000 0.489 57 T N 2.421 116.903 114.554 -0.120 0.000 3.109 57 T HA 0.552 4.907 4.350 0.009 0.000 0.311 57 T C -1.045 173.601 174.700 -0.090 0.000 1.011 57 T CA -0.413 61.649 62.100 -0.063 0.000 1.026 57 T CB 1.203 70.087 68.868 0.026 0.000 1.047 57 T HN 0.271 nan 8.240 nan 0.000 0.448 58 I N 3.386 123.904 120.570 -0.086 0.000 2.468 58 I HA 0.433 4.608 4.170 0.009 0.000 0.285 58 I C -0.670 175.263 176.117 -0.307 0.000 1.039 58 I CA -0.894 60.286 61.300 -0.199 0.000 1.074 58 I CB 1.623 39.482 38.000 -0.236 0.000 1.228 58 I HN 0.388 nan 8.210 nan 0.000 0.436 59 N N 5.943 124.511 118.700 -0.219 0.000 2.392 59 N HA 0.461 5.206 4.740 0.009 0.000 0.283 59 N C -1.254 174.127 175.510 -0.216 0.000 1.003 59 N CA -0.456 52.546 53.050 -0.080 0.000 0.892 59 N CB 1.871 40.503 38.487 0.242 0.000 1.193 59 N HN 0.412 nan 8.380 nan 0.000 0.487 60 Y N -0.323 120.045 120.300 0.113 0.000 2.534 60 Y HA 0.290 4.843 4.550 0.004 0.000 0.329 60 Y C 1.496 177.436 175.900 0.066 0.000 1.154 60 Y CA -0.769 57.296 58.100 -0.058 0.000 1.192 60 Y CB 1.049 39.564 38.460 0.092 0.000 1.275 60 Y HN 0.249 nan 8.280 nan 0.000 0.491 61 T N 2.359 116.987 114.554 0.123 0.000 2.856 61 T HA 0.121 4.476 4.350 0.009 0.000 0.306 61 T C -2.443 172.453 174.700 0.327 0.000 1.062 61 T CA -1.332 60.980 62.100 0.353 0.000 1.083 61 T CB 0.128 69.155 68.868 0.264 0.000 0.984 61 T HN 0.290 nan 8.240 nan 0.000 0.542 62 P HA 0.108 nan 4.420 nan 0.000 0.235 62 P C -1.057 176.357 177.300 0.190 0.000 1.080 62 P CA 0.564 63.790 63.100 0.210 0.000 1.096 62 P CB -0.153 31.653 31.700 0.176 0.000 1.085 63 S N 1.909 117.716 115.700 0.178 0.000 2.537 63 S HA 0.461 4.936 4.470 0.009 0.000 0.270 63 S C -0.500 174.127 174.600 0.045 0.000 1.142 63 S CA -0.809 57.474 58.200 0.137 0.000 0.870 63 S CB 0.661 64.020 63.200 0.266 0.000 1.112 63 S HN 0.132 nan 8.310 nan 0.000 0.466 64 L N 3.783 124.984 121.223 -0.036 0.000 2.516 64 L HA 0.113 4.458 4.340 0.009 0.000 0.288 64 L C 1.590 178.400 176.870 -0.100 0.000 1.246 64 L CA -0.159 54.640 54.840 -0.069 0.000 0.844 64 L CB 0.078 42.075 42.059 -0.103 0.000 1.106 64 L HN 0.779 nan 8.230 nan 0.000 0.509 65 K N 0.880 121.241 120.400 -0.065 0.000 2.015 65 K HA -0.226 4.100 4.320 0.009 0.000 0.220 65 K C 1.094 177.630 176.600 -0.107 0.000 1.055 65 K CA 2.206 58.462 56.287 -0.052 0.000 0.951 65 K CB -0.097 32.384 32.500 -0.031 0.000 0.725 65 K HN 0.609 nan 8.250 nan 0.000 0.449 66 D N -0.617 119.699 120.400 -0.140 0.000 2.402 66 D HA 0.037 4.683 4.640 0.009 0.000 0.216 66 D C 1.126 177.267 176.300 -0.266 0.000 1.128 66 D CA 0.094 53.991 54.000 -0.172 0.000 0.833 66 D CB 0.444 41.178 40.800 -0.110 0.000 0.971 66 D HN -0.002 nan 8.370 nan 0.000 0.503 67 K N 0.069 120.245 120.400 -0.373 0.000 1.980 67 K HA -0.124 4.202 4.320 0.009 0.000 0.223 67 K C 0.070 176.277 176.600 -0.655 0.000 1.052 67 K CA 1.238 57.165 56.287 -0.600 0.000 0.974 67 K CB -0.172 31.797 32.500 -0.885 0.000 0.734 67 K HN 0.004 nan 8.250 nan 0.000 0.447 68 F N -0.185 119.554 119.950 -0.353 0.000 2.399 68 F HA 0.413 4.944 4.527 0.007 0.000 0.334 68 F C -0.354 175.110 175.800 -0.561 0.000 1.097 68 F CA -1.129 56.622 58.000 -0.416 0.000 1.076 68 F CB 1.021 39.781 39.000 -0.401 0.000 1.162 68 F HN -0.159 nan 8.300 nan 0.000 0.495 69 I N 4.206 124.747 120.570 -0.048 0.000 2.583 69 I HA 0.275 4.450 4.170 0.009 0.000 0.276 69 I C -0.589 175.665 176.117 0.228 0.000 1.089 69 I CA -0.111 61.229 61.300 0.066 0.000 1.103 69 I CB 0.761 38.774 38.000 0.022 0.000 1.209 69 I HN 0.419 nan 8.210 nan 0.000 0.484 70 I N 4.401 125.251 120.570 0.465 0.000 2.428 70 I HA 0.538 4.713 4.170 0.009 0.000 0.289 70 I C 0.536 176.839 176.117 0.310 0.000 1.019 70 I CA 0.094 61.634 61.300 0.400 0.000 1.351 70 I CB 1.116 39.390 38.000 0.456 0.000 1.412 70 I HN 0.666 nan 8.210 nan 0.000 0.513 71 S N 6.186 122.079 115.700 0.322 0.000 2.638 71 S HA 0.839 5.314 4.470 0.009 0.000 0.274 71 S C -0.869 173.921 174.600 0.317 0.000 1.157 71 S CA -1.090 57.276 58.200 0.276 0.000 0.826 71 S CB 2.413 65.765 63.200 0.253 0.000 1.139 71 S HN 0.766 nan 8.310 nan 0.000 0.474 72 R N -0.001 120.649 120.500 0.250 0.000 2.698 72 R HA 0.713 5.059 4.340 0.009 0.000 0.275 72 R C -2.143 174.295 176.300 0.230 0.000 1.001 72 R CA -0.644 55.583 56.100 0.211 0.000 0.896 72 R CB 1.528 31.951 30.300 0.205 0.000 1.218 72 R HN 0.532 nan 8.270 nan 0.000 0.462 73 D N 1.610 122.135 120.400 0.208 0.000 2.462 73 D HA 0.230 4.875 4.640 0.009 0.000 0.249 73 D C -0.148 176.202 176.300 0.082 0.000 1.117 73 D CA -0.566 53.543 54.000 0.181 0.000 0.900 73 D CB 0.911 41.879 40.800 0.280 0.000 1.039 73 D HN 0.576 nan 8.370 nan 0.000 0.516 74 N N 2.338 121.122 118.700 0.139 0.000 2.137 74 N HA -0.180 4.565 4.740 0.009 0.000 0.190 74 N C 1.504 177.047 175.510 0.055 0.000 1.017 74 N CA 1.206 54.363 53.050 0.178 0.000 0.859 74 N CB 0.095 38.684 38.487 0.170 0.000 1.002 74 N HN 0.558 nan 8.380 nan 0.000 0.428 75 A N 0.709 123.549 122.820 0.035 0.000 2.015 75 A HA -0.071 4.254 4.320 0.009 0.000 0.219 75 A C 1.980 179.547 177.584 -0.029 0.000 1.163 75 A CA 1.227 53.270 52.037 0.009 0.000 0.646 75 A CB -0.096 18.916 19.000 0.021 0.000 0.806 75 A HN 0.217 nan 8.150 nan 0.000 0.448 76 K N -0.783 119.587 120.400 -0.048 0.000 2.358 76 K HA 0.106 4.431 4.320 0.009 0.000 0.197 76 K C -0.755 175.712 176.600 -0.223 0.000 1.025 76 K CA 0.288 56.526 56.287 -0.082 0.000 1.104 76 K CB 0.313 32.811 32.500 -0.004 0.000 0.855 76 K HN 0.300 nan 8.250 nan 0.000 0.531 77 D N 1.401 121.584 120.400 -0.362 0.000 2.737 77 D HA -0.141 4.504 4.640 0.009 0.000 0.238 77 D C -1.101 174.590 176.300 -1.014 0.000 1.157 77 D CA 1.201 54.695 54.000 -0.844 0.000 0.694 77 D CB -0.951 39.521 40.800 -0.546 0.000 1.021 77 D HN 0.083 nan 8.370 nan 0.000 0.420 78 T N -0.103 113.927 114.554 -0.874 0.000 2.923 78 T HA 0.608 4.964 4.350 0.009 0.000 0.311 78 T C -1.002 173.312 174.700 -0.644 0.000 1.183 78 T CA -0.765 60.946 62.100 -0.648 0.000 1.020 78 T CB 2.010 70.618 68.868 -0.435 0.000 1.165 78 T HN 0.152 nan 8.240 nan 0.000 0.482 79 L N 2.928 123.849 121.223 -0.503 0.000 2.333 79 L HA 0.724 5.069 4.340 0.009 0.000 0.280 79 L C -1.825 174.968 176.870 -0.129 0.000 1.004 79 L CA -0.464 54.230 54.840 -0.243 0.000 0.820 79 L CB 0.788 42.826 42.059 -0.034 0.000 1.247 79 L HN 0.684 nan 8.230 nan 0.000 0.416 80 Y N 5.010 125.560 120.300 0.416 0.000 2.446 80 Y HA 0.697 5.251 4.550 0.008 0.000 0.338 80 Y C -0.662 175.401 175.900 0.273 0.000 1.055 80 Y CA -0.934 57.359 58.100 0.321 0.000 1.101 80 Y CB 2.011 40.561 38.460 0.150 0.000 1.221 80 Y HN 0.561 nan 8.280 nan 0.000 0.460 81 L N 2.907 124.143 121.223 0.022 0.000 2.404 81 L HA 0.466 4.811 4.340 0.009 0.000 0.272 81 L C -1.318 175.411 176.870 -0.235 0.000 0.980 81 L CA -0.620 54.003 54.840 -0.362 0.000 0.836 81 L CB 1.758 42.995 42.059 -1.370 0.000 1.238 81 L HN 0.646 nan 8.230 nan 0.000 0.408 82 Q N 4.395 124.140 119.800 -0.091 0.000 2.278 82 Q HA 0.621 4.966 4.340 0.009 0.000 0.257 82 Q C -1.166 174.790 176.000 -0.073 0.000 0.928 82 Q CA -0.316 55.434 55.803 -0.088 0.000 0.932 82 Q CB 1.801 30.508 28.738 -0.052 0.000 1.221 82 Q HN 0.599 nan 8.270 nan 0.000 0.434 83 I N 1.441 121.950 120.570 -0.103 0.000 2.378 83 I HA 0.309 4.484 4.170 0.009 0.000 0.291 83 I C -0.147 175.889 176.117 -0.134 0.000 0.992 83 I CA -0.011 61.232 61.300 -0.094 0.000 1.154 83 I CB 1.952 39.919 38.000 -0.055 0.000 1.315 83 I HN 0.402 nan 8.210 nan 0.000 0.448 84 S N 4.644 120.235 115.700 -0.181 0.000 2.638 84 S HA 0.478 4.953 4.470 0.009 0.000 0.298 84 S C -0.281 174.229 174.600 -0.150 0.000 1.111 84 S CA -0.841 57.269 58.200 -0.149 0.000 1.027 84 S CB 1.189 64.301 63.200 -0.146 0.000 1.064 84 S HN 0.504 nan 8.310 nan 0.000 0.525 85 K N 0.511 120.847 120.400 -0.107 0.000 3.311 85 K HA -0.124 4.201 4.320 0.009 0.000 0.270 85 K C -0.445 176.107 176.600 -0.081 0.000 0.927 85 K CA 0.145 56.379 56.287 -0.088 0.000 0.706 85 K CB -2.627 29.817 32.500 -0.094 0.000 1.418 85 K HN 0.465 nan 8.250 nan 0.000 0.459 86 V N 1.005 120.880 119.914 -0.064 0.000 2.788 86 V HA 0.041 4.166 4.120 0.009 0.000 0.307 86 V C 1.326 177.410 176.094 -0.016 0.000 1.069 86 V CA 0.447 62.725 62.300 -0.037 0.000 1.173 86 V CB 0.282 32.091 31.823 -0.023 0.000 0.925 86 V HN 0.575 nan 8.190 nan 0.000 0.492 87 R N 1.952 122.455 120.500 0.004 0.000 2.817 87 R HA 0.504 4.849 4.340 0.009 0.000 0.268 87 R C 1.009 177.333 176.300 0.040 0.000 1.027 87 R CA -0.096 56.013 56.100 0.014 0.000 0.928 87 R CB 1.329 31.630 30.300 0.002 0.000 1.228 87 R HN 0.571 nan 8.270 nan 0.000 0.469 88 S N -0.375 115.349 115.700 0.041 0.000 2.493 88 S HA -0.160 4.315 4.470 0.009 0.000 0.243 88 S C 0.839 175.478 174.600 0.066 0.000 0.991 88 S CA 1.492 59.726 58.200 0.057 0.000 0.957 88 S CB -0.245 62.984 63.200 0.048 0.000 0.756 88 S HN 0.702 nan 8.310 nan 0.000 0.521 89 E N 1.482 121.719 120.200 0.062 0.000 2.208 89 E HA -0.015 4.341 4.350 0.009 0.000 0.193 89 E C 1.247 177.905 176.600 0.097 0.000 0.988 89 E CA 1.093 57.536 56.400 0.070 0.000 0.828 89 E CB -0.136 29.602 29.700 0.062 0.000 0.763 89 E HN 0.621 nan 8.360 nan 0.000 0.478 90 D N -0.173 120.300 120.400 0.122 0.000 2.347 90 D HA -0.031 4.614 4.640 0.009 0.000 0.213 90 D C -0.023 176.409 176.300 0.220 0.000 0.985 90 D CA 0.429 54.550 54.000 0.202 0.000 0.879 90 D CB -0.181 40.751 40.800 0.220 0.000 0.919 90 D HN -0.000 nan 8.370 nan 0.000 0.526 91 T N 1.795 116.438 114.554 0.148 0.000 2.761 91 T HA 0.373 4.728 4.350 0.009 0.000 0.262 91 T C 0.267 175.033 174.700 0.110 0.000 0.968 91 T CA 0.085 62.268 62.100 0.138 0.000 1.235 91 T CB -0.078 68.858 68.868 0.112 0.000 0.925 91 T HN 0.164 nan 8.240 nan 0.000 0.545 92 A N 3.258 126.157 122.820 0.132 0.000 2.540 92 A HA 0.654 4.979 4.320 0.009 0.000 0.291 92 A C -1.626 175.971 177.584 0.022 0.000 1.083 92 A CA -0.960 51.083 52.037 0.009 0.000 0.650 92 A CB 0.846 19.757 19.000 -0.148 0.000 1.292 92 A HN 0.563 nan 8.150 nan 0.000 0.435 93 L N 1.052 122.234 121.223 -0.068 0.000 2.260 93 L HA 0.615 4.960 4.340 0.009 0.000 0.289 93 L C -1.439 175.311 176.870 -0.200 0.000 1.057 93 L CA -0.055 54.732 54.840 -0.088 0.000 0.811 93 L CB -0.321 41.659 42.059 -0.131 0.000 1.184 93 L HN 0.504 nan 8.230 nan 0.000 0.429 94 Y N 5.314 125.538 120.300 -0.127 0.000 2.353 94 Y HA 0.429 4.984 4.550 0.008 0.000 0.340 94 Y C -0.778 175.155 175.900 0.056 0.000 0.972 94 Y CA -0.178 57.936 58.100 0.023 0.000 1.157 94 Y CB 0.878 39.363 38.460 0.042 0.000 1.157 94 Y HN 0.468 nan 8.280 nan 0.000 0.495 95 Y N 2.295 122.840 120.300 0.408 0.000 2.360 95 Y HA 0.461 5.016 4.550 0.008 0.000 0.337 95 Y C 0.351 176.343 175.900 0.153 0.000 1.039 95 Y CA -1.381 56.907 58.100 0.313 0.000 1.109 95 Y CB 1.082 39.749 38.460 0.345 0.000 1.201 95 Y HN 0.678 nan 8.280 nan 0.000 0.458 96 c N 1.144 119.755 118.600 0.018 0.000 2.370 96 c HA 0.999 5.574 4.570 0.009 0.000 0.354 96 c C 0.035 173.949 174.090 -0.292 0.000 1.218 96 c CA -0.618 55.391 56.329 -0.534 0.000 2.154 96 c CB 0.023 41.942 42.510 -0.985 0.000 2.391 96 c HN 1.010 nan 8.230 nan 0.000 0.540 97 A N 3.330 125.942 122.820 -0.347 0.000 2.539 97 A HA 0.858 5.184 4.320 0.009 0.000 0.296 97 A C -0.426 177.087 177.584 -0.118 0.000 1.073 97 A CA -0.781 51.085 52.037 -0.285 0.000 0.700 97 A CB 1.159 19.813 19.000 -0.577 0.000 1.296 97 A HN 1.180 nan 8.150 nan 0.000 0.405 98 R N 2.039 122.493 120.500 -0.078 0.000 2.404 98 R HA 0.701 5.046 4.340 0.009 0.000 0.291 98 R C -1.600 174.767 176.300 0.111 0.000 1.025 98 R CA -0.405 55.685 56.100 -0.017 0.000 0.991 98 R CB 0.575 30.695 30.300 -0.300 0.000 1.053 98 R HN 0.591 nan 8.270 nan 0.000 0.479 99 L N 3.508 124.897 121.223 0.276 0.000 2.317 99 L HA 0.518 4.864 4.340 0.009 0.000 0.281 99 L C -0.762 176.343 176.870 0.393 0.000 1.024 99 L CA -0.804 54.196 54.840 0.268 0.000 0.810 99 L CB 1.217 43.405 42.059 0.216 0.000 1.240 99 L HN 0.682 nan 8.230 nan 0.000 0.427 100 Y N 1.958 122.113 120.300 -0.243 0.000 2.965 100 Y HA 0.612 5.168 4.550 0.010 0.000 0.310 100 Y C -1.002 174.006 175.900 -1.487 0.000 1.480 100 Y CA -0.633 56.987 58.100 -0.800 0.000 1.094 100 Y CB 2.076 40.143 38.460 -0.655 0.000 1.377 100 Y HN 0.461 nan 8.280 nan 0.000 0.514 101 Y N -1.877 117.686 120.300 -1.228 0.000 2.705 101 Y HA 0.731 5.287 4.550 0.009 0.000 0.332 101 Y C -0.161 175.643 175.900 -0.160 0.000 1.221 101 Y CA -0.635 56.894 58.100 -0.951 0.000 1.059 101 Y CB 1.129 38.657 38.460 -1.554 0.000 1.298 101 Y HN 0.567 nan 8.280 nan 0.000 0.459 102 G N -0.362 108.452 108.800 0.024 0.000 2.472 102 G HA2 0.042 4.007 3.960 0.009 0.000 0.199 102 G HA3 0.042 4.007 3.960 0.009 0.000 0.199 102 G C 0.121 174.984 174.900 -0.063 0.000 1.547 102 G CA -0.016 45.031 45.100 -0.089 0.000 0.701 102 G HN 0.589 nan 8.290 nan 0.000 0.623 103 Y N 0.941 121.284 120.300 0.071 0.000 2.475 103 Y HA 0.327 4.881 4.550 0.008 0.000 0.289 103 Y C 2.208 178.025 175.900 -0.138 0.000 1.121 103 Y CA 0.459 58.562 58.100 0.005 0.000 1.257 103 Y CB 0.422 38.912 38.460 0.050 0.000 1.026 103 Y HN 0.463 nan 8.280 nan 0.000 0.555 104 G N -2.163 106.600 108.800 -0.062 0.000 2.234 104 G HA2 -0.196 3.769 3.960 0.009 0.000 0.153 104 G HA3 -0.196 3.769 3.960 0.009 0.000 0.153 104 G C -0.528 174.144 174.900 -0.380 0.000 1.013 104 G CA -0.760 44.112 45.100 -0.380 0.000 0.712 104 G HN 0.250 nan 8.290 nan 0.000 0.491 105 Y N 0.451 120.766 120.300 0.026 0.000 2.454 105 Y HA 0.544 5.099 4.550 0.008 0.000 0.345 105 Y C 0.648 176.599 175.900 0.084 0.000 0.970 105 Y CA -1.318 56.834 58.100 0.086 0.000 1.204 105 Y CB 0.369 38.886 38.460 0.096 0.000 1.122 105 Y HN 0.200 nan 8.280 nan 0.000 0.514 106 W N 4.090 125.370 121.300 -0.033 0.000 2.112 106 W HA 0.250 4.917 4.660 0.012 0.000 0.349 106 W C -0.311 176.125 176.519 -0.138 0.000 1.289 106 W CA -0.221 57.005 57.345 -0.198 0.000 1.256 106 W CB 0.177 29.395 29.460 -0.403 0.000 1.148 106 W HN 0.450 nan 8.180 nan 0.000 0.590 107 Y N -1.062 119.265 120.300 0.044 0.000 2.609 107 Y HA 0.642 5.198 4.550 0.010 0.000 0.342 107 Y C -1.289 174.547 175.900 -0.106 0.000 1.058 107 Y CA -3.185 54.905 58.100 -0.018 0.000 1.055 107 Y CB 0.355 38.867 38.460 0.087 0.000 1.292 107 Y HN 0.213 nan 8.280 nan 0.000 0.476 108 F N 2.579 122.814 119.950 0.475 0.000 2.423 108 F HA 0.210 4.742 4.527 0.008 0.000 0.356 108 F C 1.183 177.265 175.800 0.471 0.000 1.170 108 F CA -0.198 57.980 58.000 0.297 0.000 1.163 108 F CB 0.270 39.354 39.000 0.140 0.000 1.318 108 F HN 0.748 nan 8.300 nan 0.000 0.569 109 D N 2.329 123.005 120.400 0.460 0.000 2.119 109 D HA -0.125 4.520 4.640 0.009 0.000 0.199 109 D C 0.054 176.562 176.300 0.346 0.000 0.987 109 D CA 1.525 55.815 54.000 0.483 0.000 0.858 109 D CB 0.274 41.245 40.800 0.286 0.000 1.008 109 D HN 0.102 nan 8.370 nan 0.000 0.450 110 V N 0.560 120.582 119.914 0.180 0.000 2.487 110 V HA 0.331 4.456 4.120 0.009 0.000 0.298 110 V C -0.668 175.548 176.094 0.204 0.000 1.028 110 V CA -0.910 61.498 62.300 0.179 0.000 0.860 110 V CB 1.424 33.231 31.823 -0.026 0.000 0.991 110 V HN 0.203 nan 8.190 nan 0.000 0.427 111 W N 2.227 123.542 121.300 0.026 0.000 2.298 111 W HA 0.748 5.414 4.660 0.011 0.000 0.358 111 W C 0.858 177.422 176.519 0.075 0.000 1.241 111 W CA -0.164 57.201 57.345 0.035 0.000 1.385 111 W CB 0.770 30.190 29.460 -0.067 0.000 1.225 111 W HN 0.727 nan 8.180 nan 0.000 0.654 112 G N -0.431 108.597 108.800 0.381 0.000 2.613 112 G HA2 0.509 4.475 3.960 0.009 0.000 0.303 112 G HA3 0.509 4.475 3.960 0.009 0.000 0.303 112 G C 0.409 175.565 174.900 0.427 0.000 1.312 112 G CA -0.189 45.102 45.100 0.318 0.000 1.036 112 G HN 0.624 nan 8.290 nan 0.000 0.513 113 A N -1.508 121.490 122.820 0.295 0.000 1.872 113 A HA 0.532 4.857 4.320 0.009 0.000 0.214 113 A C 1.480 179.203 177.584 0.232 0.000 1.187 113 A CA 1.923 54.118 52.037 0.262 0.000 0.614 113 A CB -0.869 18.220 19.000 0.148 0.000 0.826 113 A HN 2.533 nan 8.150 nan 0.000 0.442 114 G N -2.717 106.147 108.800 0.108 0.000 2.484 114 G HA2 0.421 4.386 3.960 0.009 0.000 0.685 114 G HA3 0.421 4.386 3.960 0.009 0.000 0.685 114 G C -0.500 174.385 174.900 -0.024 0.000 1.294 114 G CA -0.339 44.678 45.100 -0.139 0.000 0.879 114 G HN 1.313 nan 8.290 nan 0.000 0.646 115 T N -1.441 113.116 114.554 0.004 0.000 2.909 115 T HA 0.773 5.128 4.350 0.009 0.000 0.299 115 T C -0.322 174.414 174.700 0.060 0.000 1.073 115 T CA -0.409 61.711 62.100 0.035 0.000 0.999 115 T CB 2.155 71.054 68.868 0.053 0.000 1.098 115 T HN 0.963 nan 8.240 nan 0.000 0.477 116 T N 1.932 116.511 114.554 0.041 0.000 2.767 116 T HA 0.569 4.925 4.350 0.009 0.000 0.284 116 T C -0.125 174.616 174.700 0.069 0.000 0.973 116 T CA -0.612 61.528 62.100 0.066 0.000 0.996 116 T CB 1.120 70.003 68.868 0.024 0.000 0.927 116 T HN 0.577 nan 8.240 nan 0.000 0.456 117 V N 4.178 124.173 119.914 0.134 0.000 2.398 117 V HA 0.481 4.606 4.120 0.009 0.000 0.286 117 V C 0.249 176.407 176.094 0.106 0.000 1.026 117 V CA -0.698 61.656 62.300 0.090 0.000 0.868 117 V CB 1.651 33.520 31.823 0.077 0.000 0.982 117 V HN 1.033 nan 8.190 nan 0.000 0.443 118 T N 3.860 118.457 114.554 0.072 0.000 2.779 118 T HA 0.563 4.918 4.350 0.009 0.000 0.280 118 T C -0.381 174.383 174.700 0.105 0.000 0.987 118 T CA -0.533 61.622 62.100 0.092 0.000 0.966 118 T CB 1.589 70.495 68.868 0.063 0.000 0.933 118 T HN 0.333 nan 8.240 nan 0.000 0.442 119 V N 2.419 122.403 119.914 0.116 0.000 2.257 119 V HA 0.680 4.805 4.120 0.009 0.000 0.269 119 V C 0.065 176.225 176.094 0.110 0.000 1.040 119 V CA -0.539 61.819 62.300 0.096 0.000 0.813 119 V CB 0.452 32.320 31.823 0.075 0.000 1.065 119 V HN 0.946 nan 8.190 nan 0.000 0.457 120 S N 2.157 117.937 115.700 0.132 0.000 2.541 120 S HA 0.457 4.932 4.470 0.009 0.000 0.271 120 S C 0.978 175.612 174.600 0.057 0.000 1.133 120 S CA 0.152 58.420 58.200 0.113 0.000 0.876 120 S CB 2.305 65.641 63.200 0.227 0.000 1.105 120 S HN 0.798 nan 8.310 nan 0.000 0.470 121 S N 2.406 118.097 115.700 -0.014 0.000 2.489 121 S HA 0.290 4.765 4.470 0.009 0.000 0.228 121 S C 1.039 175.579 174.600 -0.100 0.000 0.995 121 S CA 0.291 58.466 58.200 -0.041 0.000 0.934 121 S CB -0.501 62.671 63.200 -0.046 0.000 0.771 121 S HN 1.109 nan 8.310 nan 0.000 0.522 122 A N 1.645 124.333 122.820 -0.219 0.000 2.547 122 A HA 0.380 4.705 4.320 0.009 0.000 0.233 122 A C 0.238 177.655 177.584 -0.278 0.000 1.067 122 A CA 0.096 51.867 52.037 -0.444 0.000 0.763 122 A CB -0.008 18.330 19.000 -1.104 0.000 1.007 122 A HN 0.331 nan 8.150 nan 0.000 0.506 123 K N 0.731 120.993 120.400 -0.230 0.000 2.138 123 K HA 0.437 4.762 4.320 0.009 0.000 0.263 123 K C -0.098 176.577 176.600 0.124 0.000 0.965 123 K CA -0.044 56.230 56.287 -0.022 0.000 0.868 123 K CB 1.257 33.743 32.500 -0.023 0.000 1.083 123 K HN 0.646 nan 8.250 nan 0.000 0.443 124 T N 2.614 117.305 114.554 0.228 0.000 2.831 124 T HA 0.082 4.437 4.350 0.009 0.000 0.291 124 T C -0.297 174.551 174.700 0.246 0.000 0.981 124 T CA 0.462 62.742 62.100 0.301 0.000 1.174 124 T CB -0.079 68.907 68.868 0.197 0.000 0.929 124 T HN 0.417 nan 8.240 nan 0.000 0.532 125 T N 6.749 121.501 114.554 0.330 0.000 3.011 125 T HA 0.404 4.759 4.350 0.009 0.000 0.303 125 T C -2.522 172.348 174.700 0.282 0.000 0.997 125 T CA -1.171 61.070 62.100 0.236 0.000 1.007 125 T CB 1.901 70.862 68.868 0.154 0.000 1.017 125 T HN 0.281 nan 8.240 nan 0.000 0.443 126 P HA 0.230 nan 4.420 nan 0.000 0.269 126 P C -2.774 174.586 177.300 0.100 0.000 1.217 126 P CA -1.230 61.999 63.100 0.216 0.000 0.783 126 P CB -0.303 31.476 31.700 0.132 0.000 0.898 127 P HA 0.224 nan 4.420 nan 0.000 0.287 127 P C -0.712 176.517 177.300 -0.117 0.000 1.270 127 P CA -0.558 62.502 63.100 -0.067 0.000 0.844 127 P CB 0.977 32.499 31.700 -0.296 0.000 1.068 128 S N 0.582 116.177 115.700 -0.174 0.000 2.429 128 S HA 0.383 4.859 4.470 0.009 0.000 0.302 128 S C -0.211 173.976 174.600 -0.689 0.000 1.115 128 S CA -0.528 57.429 58.200 -0.405 0.000 1.095 128 S CB 0.215 63.187 63.200 -0.379 0.000 0.987 128 S HN 0.160 nan 8.310 nan 0.000 0.474 129 V N 5.503 125.056 119.914 -0.601 0.000 2.370 129 V HA 0.474 4.600 4.120 0.009 0.000 0.279 129 V C -1.275 174.573 176.094 -0.410 0.000 1.029 129 V CA -0.661 61.375 62.300 -0.440 0.000 0.870 129 V CB 0.043 31.721 31.823 -0.242 0.000 0.984 129 V HN 0.740 nan 8.190 nan 0.000 0.451 130 Y N 5.930 126.232 120.300 0.003 0.000 2.391 130 Y HA 0.579 5.134 4.550 0.009 0.000 0.341 130 Y C -2.295 173.626 175.900 0.035 0.000 0.965 130 Y CA -3.345 54.768 58.100 0.022 0.000 1.067 130 Y CB 2.004 40.481 38.460 0.029 0.000 1.199 130 Y HN 0.429 nan 8.280 nan 0.000 0.450 131 P HA 0.230 nan 4.420 nan 0.000 0.274 131 P C -0.512 176.885 177.300 0.161 0.000 1.237 131 P CA -0.196 63.005 63.100 0.167 0.000 0.793 131 P CB 1.541 33.339 31.700 0.164 0.000 0.977 132 L N 0.755 122.069 121.223 0.151 0.000 2.732 132 L HA 0.386 4.731 4.340 0.009 0.000 0.246 132 L C 0.578 177.495 176.870 0.077 0.000 1.407 132 L CA -0.682 54.225 54.840 0.112 0.000 0.861 132 L CB 0.417 42.540 42.059 0.107 0.000 1.161 132 L HN 0.331 nan 8.230 nan 0.000 0.510 133 A N 1.155 124.046 122.820 0.119 0.000 2.477 133 A HA 0.531 4.856 4.320 0.009 0.000 0.246 133 A C -2.146 175.524 177.584 0.143 0.000 1.078 133 A CA -0.767 51.370 52.037 0.166 0.000 0.770 133 A CB -0.366 18.832 19.000 0.331 0.000 1.011 133 A HN 0.215 nan 8.150 nan 0.000 0.494 134 P HA 0.283 nan 4.420 nan 0.000 0.269 134 P C 0.680 178.068 177.300 0.146 0.000 1.215 134 P CA 0.208 63.380 63.100 0.120 0.000 0.780 134 P CB 0.580 32.353 31.700 0.122 0.000 0.898 135 G N 0.230 109.086 108.800 0.094 0.000 2.651 135 G HA2 0.127 4.092 3.960 0.009 0.000 0.260 135 G HA3 0.127 4.092 3.960 0.009 0.000 0.260 135 G C 0.684 175.626 174.900 0.070 0.000 1.216 135 G CA -0.470 44.675 45.100 0.075 0.000 0.913 135 G HN 0.409 nan 8.290 nan 0.000 0.535 136 S N -0.134 115.596 115.700 0.050 0.000 2.660 136 S HA 0.109 4.584 4.470 0.009 0.000 0.228 136 S C 1.863 176.482 174.600 0.031 0.000 0.966 136 S CA 0.569 58.791 58.200 0.037 0.000 0.940 136 S CB 0.129 63.344 63.200 0.026 0.000 0.773 136 S HN 0.771 nan 8.310 nan 0.000 0.535 137 A N 0.530 123.371 122.820 0.034 0.000 2.229 137 A HA 0.693 5.018 4.320 0.009 0.000 0.211 137 A C 0.978 178.581 177.584 0.031 0.000 1.193 137 A CA 0.137 52.191 52.037 0.028 0.000 0.879 137 A CB 0.107 19.120 19.000 0.023 0.000 0.911 137 A HN 0.436 nan 8.150 nan 0.000 0.492 138 A N 0.454 123.300 122.820 0.042 0.000 2.301 138 A HA 0.671 4.996 4.320 0.009 0.000 0.298 138 A C 0.393 178.006 177.584 0.049 0.000 1.185 138 A CA 0.189 52.253 52.037 0.045 0.000 0.830 138 A CB 0.189 19.222 19.000 0.055 0.000 1.112 138 A HN 1.103 nan 8.150 nan 0.000 0.508 139 A N 2.198 125.042 122.820 0.039 0.000 2.320 139 A HA 0.578 4.903 4.320 0.009 0.000 0.287 139 A C 0.746 178.358 177.584 0.046 0.000 1.181 139 A CA 0.137 52.197 52.037 0.037 0.000 0.831 139 A CB -0.053 18.963 19.000 0.026 0.000 1.102 139 A HN 2.032 nan 8.150 nan 0.000 0.513 140 A N 3.041 125.894 122.820 0.055 0.000 2.639 140 A HA 0.495 4.820 4.320 0.009 0.000 0.295 140 A C 1.083 178.697 177.584 0.048 0.000 1.443 140 A CA 0.442 52.520 52.037 0.068 0.000 1.117 140 A CB -1.023 18.022 19.000 0.075 0.000 1.098 140 A HN 1.607 nan 8.150 nan 0.000 0.552 141 A N 2.496 125.341 122.820 0.042 0.000 3.155 141 A HA 0.447 4.772 4.320 0.009 0.000 0.170 141 A C 1.951 179.551 177.584 0.026 0.000 2.084 141 A CA 0.805 52.859 52.037 0.028 0.000 1.019 141 A CB -0.798 18.214 19.000 0.020 0.000 1.912 141 A HN 0.702 nan 8.150 nan 0.000 0.816 142 S N -0.609 115.102 115.700 0.017 0.000 2.329 142 S HA 0.067 4.543 4.470 0.009 0.000 0.215 142 S C 0.740 175.349 174.600 0.014 0.000 1.031 142 S CA 0.860 59.069 58.200 0.014 0.000 0.985 142 S CB -0.301 62.904 63.200 0.007 0.000 0.917 142 S HN 0.505 nan 8.310 nan 0.000 0.441 143 M N 1.745 121.348 119.600 0.006 0.000 2.318 143 M HA 0.470 4.955 4.480 0.009 0.000 0.347 143 M C -0.613 175.685 176.300 -0.004 0.000 1.175 143 M CA -0.679 54.618 55.300 -0.005 0.000 1.075 143 M CB 1.199 33.788 32.600 -0.018 0.000 1.614 143 M HN 0.061 nan 8.290 nan 0.000 0.456 144 V N 3.384 123.289 119.914 -0.015 0.000 2.357 144 V HA 0.372 4.497 4.120 0.009 0.000 0.284 144 V C -0.293 175.714 176.094 -0.146 0.000 1.018 144 V CA -0.184 62.097 62.300 -0.032 0.000 0.841 144 V CB 1.580 33.447 31.823 0.074 0.000 0.991 144 V HN 0.934 nan 8.190 nan 0.000 0.437 145 T N 8.701 123.173 114.554 -0.137 0.000 2.794 145 T HA 0.467 4.822 4.350 0.009 0.000 0.296 145 T C 0.182 174.715 174.700 -0.279 0.000 0.949 145 T CA 0.166 62.159 62.100 -0.178 0.000 1.101 145 T CB 0.391 69.203 68.868 -0.093 0.000 0.905 145 T HN 0.526 nan 8.240 nan 0.000 0.516 146 L N 2.098 123.094 121.223 -0.379 0.000 2.664 146 L HA 0.959 5.304 4.340 0.009 0.000 0.253 146 L C 0.881 177.653 176.870 -0.162 0.000 1.293 146 L CA -1.056 53.542 54.840 -0.404 0.000 1.280 146 L CB 0.900 42.578 42.059 -0.635 0.000 1.993 146 L HN 0.811 nan 8.230 nan 0.000 0.577 147 G N -0.930 107.892 108.800 0.037 0.000 2.350 147 G HA2 0.375 4.340 3.960 0.009 0.000 0.304 147 G HA3 0.375 4.340 3.960 0.009 0.000 0.304 147 G C -1.753 173.399 174.900 0.420 0.000 1.421 147 G CA -0.241 45.072 45.100 0.354 0.000 0.934 147 G HN 0.959 nan 8.290 nan 0.000 0.632 148 c N -0.902 117.913 118.600 0.358 0.000 2.985 148 c HA 0.859 5.434 4.570 0.009 0.000 0.314 148 c C -0.851 173.306 174.090 0.112 0.000 1.215 148 c CA -1.147 55.275 56.329 0.155 0.000 1.414 148 c CB 0.867 43.376 42.510 -0.002 0.000 1.842 148 c HN 1.536 nan 8.230 nan 0.000 0.477 149 L N 3.277 124.561 121.223 0.101 0.000 2.280 149 L HA 0.724 5.070 4.340 0.009 0.000 0.287 149 L C -0.418 176.461 176.870 0.016 0.000 1.023 149 L CA -0.203 54.697 54.840 0.101 0.000 0.819 149 L CB 1.435 43.598 42.059 0.174 0.000 1.212 149 L HN 0.723 nan 8.230 nan 0.000 0.420 150 V N 5.878 125.792 119.914 0.001 0.000 2.247 150 V HA 0.338 4.463 4.120 0.009 0.000 0.262 150 V C 0.116 176.253 176.094 0.071 0.000 1.096 150 V CA -0.608 61.650 62.300 -0.071 0.000 0.895 150 V CB 0.017 31.740 31.823 -0.168 0.000 1.141 150 V HN 0.817 nan 8.190 nan 0.000 0.478 151 K N 2.676 123.109 120.400 0.055 0.000 2.164 151 K HA 0.761 5.086 4.320 0.009 0.000 0.258 151 K C 0.488 177.180 176.600 0.154 0.000 0.951 151 K CA 0.059 56.438 56.287 0.154 0.000 0.844 151 K CB 1.851 34.456 32.500 0.174 0.000 1.099 151 K HN 0.792 nan 8.250 nan 0.000 0.435 152 G N 2.538 111.443 108.800 0.176 0.000 2.303 152 G HA2 -0.249 3.716 3.960 0.009 0.000 0.260 152 G HA3 -0.249 3.716 3.960 0.009 0.000 0.260 152 G C -0.823 174.168 174.900 0.151 0.000 1.106 152 G CA 0.567 45.737 45.100 0.115 0.000 0.900 152 G HN 0.824 nan 8.290 nan 0.000 0.495 153 Y N -2.064 118.243 120.300 0.011 0.000 2.630 153 Y HA 0.898 5.453 4.550 0.009 0.000 0.337 153 Y C -0.593 175.416 175.900 0.182 0.000 1.051 153 Y CA -2.687 55.386 58.100 -0.046 0.000 1.121 153 Y CB 1.674 39.888 38.460 -0.409 0.000 1.299 153 Y HN 0.451 nan 8.280 nan 0.000 0.498 154 F N 2.442 122.418 119.950 0.043 0.000 2.672 154 F HA 0.631 5.163 4.527 0.008 0.000 0.311 154 F C -2.950 173.086 175.800 0.393 0.000 1.113 154 F CA -2.032 56.044 58.000 0.127 0.000 0.996 154 F CB 2.387 41.377 39.000 -0.017 0.000 1.286 154 F HN 0.428 nan 8.300 nan 0.000 0.441 155 P HA 0.278 nan 4.420 nan 0.000 0.336 155 P C -0.984 176.325 177.300 0.015 0.000 1.288 155 P CA -0.229 62.479 63.100 -0.653 0.000 0.766 155 P CB 0.919 32.135 31.700 -0.807 0.000 1.461 156 E N 0.058 120.169 120.200 -0.148 0.000 2.392 156 E HA 0.269 4.624 4.350 0.009 0.000 0.259 156 E C -1.813 174.801 176.600 0.024 0.000 1.108 156 E CA -0.869 55.471 56.400 -0.100 0.000 0.916 156 E CB -0.332 29.174 29.700 -0.323 0.000 0.989 156 E HN 0.397 nan 8.360 nan 0.000 0.432 157 P HA 0.312 nan 4.420 nan 0.000 0.288 157 P C -0.879 176.513 177.300 0.154 0.000 1.300 157 P CA -0.680 62.470 63.100 0.083 0.000 0.910 157 P CB 1.201 32.906 31.700 0.010 0.000 1.256 158 V N -2.871 117.052 119.914 0.015 0.000 2.732 158 V HA 0.841 4.966 4.120 0.009 0.000 0.310 158 V C -0.001 176.039 176.094 -0.090 0.000 1.053 158 V CA -0.670 61.553 62.300 -0.130 0.000 0.957 158 V CB 1.119 32.666 31.823 -0.460 0.000 1.018 158 V HN 0.747 nan 8.190 nan 0.000 0.452 159 T N 0.116 114.614 114.554 -0.094 0.000 2.893 159 T HA 0.631 4.986 4.350 0.009 0.000 0.324 159 T C -0.562 174.071 174.700 -0.112 0.000 1.082 159 T CA -0.508 61.545 62.100 -0.078 0.000 0.983 159 T CB 0.546 69.381 68.868 -0.056 0.000 1.005 159 T HN 0.759 nan 8.240 nan 0.000 0.475 160 V N 5.019 124.863 119.914 -0.116 0.000 2.385 160 V HA 0.626 4.751 4.120 0.009 0.000 0.269 160 V C 0.839 176.844 176.094 -0.149 0.000 1.043 160 V CA -0.509 61.686 62.300 -0.176 0.000 0.906 160 V CB 0.499 32.221 31.823 -0.169 0.000 0.995 160 V HN 1.116 nan 8.190 nan 0.000 0.467 161 T N 0.889 115.328 114.554 -0.192 0.000 2.907 161 T HA 0.677 5.032 4.350 0.009 0.000 0.292 161 T C -1.195 173.407 174.700 -0.164 0.000 1.043 161 T CA -0.733 61.310 62.100 -0.095 0.000 1.003 161 T CB 1.587 70.436 68.868 -0.032 0.000 1.084 161 T HN 0.452 nan 8.240 nan 0.000 0.483 162 W N 1.215 122.500 121.300 -0.025 0.000 2.606 162 W HA 0.556 5.222 4.660 0.009 0.000 0.332 162 W C 0.371 176.882 176.519 -0.013 0.000 1.052 162 W CA -0.370 56.963 57.345 -0.020 0.000 1.223 162 W CB 0.999 30.442 29.460 -0.027 0.000 1.383 162 W HN 0.783 nan 8.180 nan 0.000 0.524 163 N N 2.423 121.295 118.700 0.287 0.000 2.688 163 N HA -0.229 4.516 4.740 0.009 0.000 0.258 163 N C 0.065 175.634 175.510 0.098 0.000 1.016 163 N CA 1.579 54.733 53.050 0.173 0.000 0.747 163 N CB -1.239 37.348 38.487 0.166 0.000 0.895 163 N HN 0.611 nan 8.380 nan 0.000 0.543 164 S N -1.818 113.916 115.700 0.057 0.000 3.462 164 S HA -0.227 4.248 4.470 0.009 0.000 0.370 164 S C 1.478 176.098 174.600 0.033 0.000 1.028 164 S CA 2.096 60.312 58.200 0.028 0.000 1.119 164 S CB -1.390 61.824 63.200 0.022 0.000 0.906 164 S HN 1.271 nan 8.310 nan 0.000 0.471 165 G N -0.323 108.508 108.800 0.053 0.000 2.317 165 G HA2 -0.383 3.582 3.960 0.009 0.000 0.227 165 G HA3 -0.383 3.582 3.960 0.009 0.000 0.227 165 G C 1.149 176.084 174.900 0.058 0.000 1.042 165 G CA 0.931 46.062 45.100 0.051 0.000 0.623 165 G HN 1.607 nan 8.290 nan 0.000 0.509 166 S N -0.022 115.712 115.700 0.056 0.000 2.374 166 S HA 0.077 4.552 4.470 0.009 0.000 0.227 166 S C 1.433 176.058 174.600 0.042 0.000 1.037 166 S CA 1.557 59.783 58.200 0.044 0.000 1.024 166 S CB -0.130 63.096 63.200 0.042 0.000 0.861 166 S HN 1.252 nan 8.310 nan 0.000 0.456 167 L N 2.268 123.530 121.223 0.065 0.000 2.395 167 L HA 0.589 4.934 4.340 0.009 0.000 0.268 167 L C 0.982 177.864 176.870 0.020 0.000 1.223 167 L CA -0.581 54.279 54.840 0.033 0.000 1.093 167 L CB -0.624 41.451 42.059 0.028 0.000 1.349 167 L HN 0.334 nan 8.230 nan 0.000 0.427 168 A N 3.512 126.331 122.820 -0.000 0.000 2.275 168 A HA 0.643 4.968 4.320 0.009 0.000 0.212 168 A C 1.013 178.567 177.584 -0.050 0.000 1.201 168 A CA 0.452 52.482 52.037 -0.011 0.000 0.843 168 A CB -0.184 18.811 19.000 -0.008 0.000 0.873 168 A HN 0.667 nan 8.150 nan 0.000 0.492 169 A N -1.656 121.123 122.820 -0.068 0.000 2.324 169 A HA 0.563 4.889 4.320 0.009 0.000 0.330 169 A C 1.175 178.682 177.584 -0.129 0.000 1.165 169 A CA 0.034 52.018 52.037 -0.089 0.000 0.813 169 A CB 0.185 19.145 19.000 -0.066 0.000 1.197 169 A HN 1.723 nan 8.150 nan 0.000 0.484 170 G N 0.432 109.145 108.800 -0.146 0.000 2.225 170 G HA2 -0.107 3.858 3.960 0.009 0.000 0.267 170 G HA3 -0.107 3.858 3.960 0.009 0.000 0.267 170 G C 0.037 174.814 174.900 -0.204 0.000 1.024 170 G CA 0.386 45.397 45.100 -0.147 0.000 0.784 170 G HN 1.352 nan 8.290 nan 0.000 0.507 171 V N 0.118 119.854 119.914 -0.297 0.000 2.472 171 V HA 0.614 4.739 4.120 0.009 0.000 0.290 171 V C 0.022 175.860 176.094 -0.427 0.000 1.037 171 V CA -0.740 61.414 62.300 -0.243 0.000 0.908 171 V CB 1.618 33.384 31.823 -0.095 0.000 0.985 171 V HN 0.407 nan 8.190 nan 0.000 0.454 172 H N 1.098 120.088 119.070 -0.135 0.000 2.791 172 H HA 0.364 4.925 4.556 0.009 0.000 0.272 172 H C -0.149 174.999 175.328 -0.300 0.000 1.188 172 H CA -0.379 55.474 56.048 -0.326 0.000 1.436 172 H CB 0.977 30.377 29.762 -0.603 0.000 1.467 172 H HN 0.580 nan 8.280 nan 0.000 0.500 173 T N 4.444 118.958 114.554 -0.067 0.000 2.776 173 T HA 0.131 4.486 4.350 0.009 0.000 0.292 173 T C 0.328 175.021 174.700 -0.012 0.000 0.921 173 T CA -0.330 61.793 62.100 0.037 0.000 1.038 173 T CB -0.600 68.298 68.868 0.051 0.000 0.910 173 T HN 0.254 nan 8.240 nan 0.000 0.536 174 F N 3.849 123.864 119.950 0.109 0.000 2.539 174 F HA 0.278 4.810 4.527 0.009 0.000 0.340 174 F C -1.496 174.342 175.800 0.063 0.000 1.185 174 F CA -2.106 55.945 58.000 0.085 0.000 1.333 174 F CB -0.252 38.794 39.000 0.078 0.000 1.152 174 F HN 0.324 nan 8.300 nan 0.000 0.602 175 P HA 0.233 nan 4.420 nan 0.000 0.275 175 P C -1.026 176.360 177.300 0.145 0.000 1.227 175 P CA -0.406 62.777 63.100 0.138 0.000 0.781 175 P CB 0.667 32.431 31.700 0.106 0.000 0.906 176 A N 2.628 125.503 122.820 0.091 0.000 2.386 176 A HA 0.487 4.812 4.320 0.009 0.000 0.248 176 A C 0.090 177.750 177.584 0.127 0.000 1.082 176 A CA -0.261 51.841 52.037 0.107 0.000 0.789 176 A CB -0.015 19.011 19.000 0.043 0.000 1.025 176 A HN 0.474 nan 8.150 nan 0.000 0.490 177 V N 0.812 120.836 119.914 0.184 0.000 2.555 177 V HA 0.698 4.823 4.120 0.009 0.000 0.302 177 V C -0.277 175.967 176.094 0.250 0.000 1.038 177 V CA -0.911 61.507 62.300 0.196 0.000 0.887 177 V CB 1.092 32.981 31.823 0.111 0.000 0.991 177 V HN 0.920 nan 8.190 nan 0.000 0.434 178 L N 3.536 124.892 121.223 0.222 0.000 2.349 178 L HA 0.649 4.994 4.340 0.009 0.000 0.275 178 L C -0.085 176.758 176.870 -0.045 0.000 1.115 178 L CA 0.487 55.300 54.840 -0.044 0.000 0.820 178 L CB 1.144 43.119 42.059 -0.140 0.000 1.135 178 L HN 1.014 nan 8.230 nan 0.000 0.445 179 Q N 3.826 123.568 119.800 -0.097 0.000 2.340 179 Q HA 0.520 4.865 4.340 0.009 0.000 0.276 179 Q C -0.229 175.710 176.000 -0.101 0.000 1.048 179 Q CA -0.251 55.511 55.803 -0.069 0.000 0.832 179 Q CB 2.057 30.777 28.738 -0.030 0.000 1.373 179 Q HN 0.990 nan 8.270 nan 0.000 0.409 180 A N 2.462 125.228 122.820 -0.090 0.000 2.352 180 A HA -0.073 4.252 4.320 0.009 0.000 0.286 180 A C 0.938 178.425 177.584 -0.162 0.000 1.415 180 A CA 1.598 53.573 52.037 -0.104 0.000 0.784 180 A CB -2.137 16.819 19.000 -0.074 0.000 1.065 180 A HN 2.124 nan 8.150 nan 0.000 0.378 181 A N -2.637 120.049 122.820 -0.223 0.000 2.847 181 A HA -0.146 4.179 4.320 0.009 0.000 0.263 181 A C 0.220 177.557 177.584 -0.412 0.000 1.391 181 A CA 1.646 53.455 52.037 -0.379 0.000 0.866 181 A CB -2.096 16.655 19.000 -0.415 0.000 1.057 181 A HN 1.692 nan 8.150 nan 0.000 0.673 182 L N -1.550 119.504 121.223 -0.282 0.000 2.431 182 L HA 0.572 4.917 4.340 0.009 0.000 0.266 182 L C -0.222 176.484 176.870 -0.274 0.000 0.978 182 L CA -0.973 53.737 54.840 -0.216 0.000 0.822 182 L CB 1.862 43.860 42.059 -0.102 0.000 1.310 182 L HN 0.314 nan 8.230 nan 0.000 0.409 183 Y N 0.636 120.788 120.300 -0.248 0.000 2.301 183 Y HA 0.405 4.960 4.550 0.008 0.000 0.325 183 Y C 0.420 176.188 175.900 -0.220 0.000 1.203 183 Y CA -0.168 57.698 58.100 -0.391 0.000 1.255 183 Y CB 1.819 39.734 38.460 -0.908 0.000 1.232 183 Y HN 0.381 nan 8.280 nan 0.000 0.501 184 T N 5.135 119.789 114.554 0.168 0.000 2.928 184 T HA 0.551 4.906 4.350 0.009 0.000 0.296 184 T C -1.374 173.454 174.700 0.213 0.000 1.000 184 T CA -0.699 61.524 62.100 0.206 0.000 0.989 184 T CB 0.754 69.699 68.868 0.128 0.000 1.005 184 T HN 0.444 nan 8.240 nan 0.000 0.442 185 L N 0.717 122.086 121.223 0.242 0.000 2.359 185 L HA 1.038 5.383 4.340 0.009 0.000 0.256 185 L C -0.464 176.498 176.870 0.153 0.000 1.026 185 L CA -1.025 53.929 54.840 0.190 0.000 0.828 185 L CB 1.699 43.884 42.059 0.211 0.000 1.406 185 L HN 0.582 nan 8.230 nan 0.000 0.413 186 S N -0.336 115.472 115.700 0.179 0.000 2.599 186 S HA 0.882 5.357 4.470 0.009 0.000 0.287 186 S C -0.659 174.182 174.600 0.402 0.000 1.105 186 S CA -0.629 57.691 58.200 0.200 0.000 0.899 186 S CB 1.525 64.780 63.200 0.092 0.000 1.100 186 S HN 0.991 nan 8.310 nan 0.000 0.482 187 S N 0.984 116.910 115.700 0.376 0.000 2.557 187 S HA 0.737 5.212 4.470 0.009 0.000 0.291 187 S C -0.666 174.260 174.600 0.542 0.000 1.116 187 S CA -0.510 57.969 58.200 0.464 0.000 0.992 187 S CB 1.212 64.628 63.200 0.359 0.000 1.028 187 S HN 1.173 nan 8.310 nan 0.000 0.484 188 S N 3.292 119.254 115.700 0.436 0.000 2.472 188 S HA 0.792 5.267 4.470 0.009 0.000 0.303 188 S C -0.889 173.669 174.600 -0.070 0.000 1.099 188 S CA -0.627 57.707 58.200 0.223 0.000 1.077 188 S CB 1.522 64.866 63.200 0.240 0.000 1.031 188 S HN 0.826 nan 8.310 nan 0.000 0.487 189 V N 3.294 122.935 119.914 -0.455 0.000 2.577 189 V HA 0.596 4.721 4.120 0.009 0.000 0.303 189 V C -0.713 175.107 176.094 -0.457 0.000 1.042 189 V CA -0.275 61.614 62.300 -0.686 0.000 0.872 189 V CB 2.157 33.078 31.823 -1.504 0.000 0.998 189 V HN 1.100 nan 8.190 nan 0.000 0.423 190 T N 6.626 121.013 114.554 -0.278 0.000 3.016 190 T HA 0.361 4.717 4.350 0.009 0.000 0.335 190 T C -0.108 174.485 174.700 -0.178 0.000 1.176 190 T CA -0.175 61.808 62.100 -0.195 0.000 0.987 190 T CB 0.552 69.364 68.868 -0.094 0.000 1.073 190 T HN 0.876 nan 8.240 nan 0.000 0.547 191 V N 2.094 121.883 119.914 -0.208 0.000 2.834 191 V HA 0.574 4.699 4.120 0.009 0.000 0.301 191 V C -2.625 173.435 176.094 -0.057 0.000 1.066 191 V CA -2.559 59.666 62.300 -0.126 0.000 1.052 191 V CB 0.378 32.130 31.823 -0.118 0.000 1.021 191 V HN 0.342 nan 8.190 nan 0.000 0.480 192 P HA 0.220 nan 4.420 nan 0.000 0.272 192 P C 0.919 178.248 177.300 0.047 0.000 1.240 192 P CA -0.077 63.029 63.100 0.009 0.000 0.791 192 P CB 0.734 32.440 31.700 0.010 0.000 0.978 193 S N 0.617 116.349 115.700 0.052 0.000 2.387 193 S HA -0.161 4.314 4.470 0.009 0.000 0.230 193 S C 1.837 176.491 174.600 0.091 0.000 1.035 193 S CA 2.104 60.353 58.200 0.082 0.000 1.014 193 S CB -0.965 62.270 63.200 0.058 0.000 0.836 193 S HN 0.667 nan 8.310 nan 0.000 0.466 194 S N -0.207 115.530 115.700 0.062 0.000 2.447 194 S HA 0.036 4.511 4.470 0.009 0.000 0.233 194 S C 1.857 176.499 174.600 0.071 0.000 1.006 194 S CA 1.165 59.397 58.200 0.052 0.000 0.957 194 S CB -0.459 62.761 63.200 0.033 0.000 0.773 194 S HN 0.364 nan 8.310 nan 0.000 0.507 195 S N -0.255 115.502 115.700 0.095 0.000 2.453 195 S HA 0.138 4.613 4.470 0.009 0.000 0.231 195 S C -0.150 174.580 174.600 0.216 0.000 1.005 195 S CA 0.286 58.556 58.200 0.117 0.000 0.949 195 S CB -0.144 63.108 63.200 0.086 0.000 0.774 195 S HN 0.768 nan 8.310 nan 0.000 0.510 196 W N 0.894 122.191 121.300 -0.006 0.000 3.107 196 W HA 0.481 5.146 4.660 0.009 0.000 0.331 196 W C -2.555 173.966 176.519 0.003 0.000 1.204 196 W CA -1.801 55.544 57.345 -0.000 0.000 1.184 196 W CB 1.356 30.812 29.460 -0.006 0.000 1.421 196 W HN -0.201 nan 8.180 nan 0.000 0.544 197 P HA 0.024 nan 4.420 nan 0.000 0.256 197 P C 0.588 177.663 177.300 -0.375 0.000 1.384 197 P CA 0.424 62.906 63.100 -1.030 0.000 0.879 197 P CB -0.130 30.840 31.700 -1.218 0.000 1.403 198 S N -1.479 114.123 115.700 -0.163 0.000 2.786 198 S HA 0.112 4.587 4.470 0.009 0.000 0.223 198 S C 0.432 175.026 174.600 -0.009 0.000 0.956 198 S CA -0.156 58.002 58.200 -0.071 0.000 0.961 198 S CB -0.415 62.762 63.200 -0.037 0.000 0.784 198 S HN 0.280 nan 8.310 nan 0.000 0.519 199 E N -0.279 119.936 120.200 0.025 0.000 2.380 199 E HA 0.216 4.571 4.350 0.009 0.000 0.281 199 E C -1.524 175.169 176.600 0.155 0.000 0.999 199 E CA -0.403 56.047 56.400 0.084 0.000 0.800 199 E CB 1.654 31.415 29.700 0.101 0.000 1.228 199 E HN 0.040 nan 8.360 nan 0.000 0.436 200 T N 1.934 116.570 114.554 0.136 0.000 2.752 200 T HA 0.261 4.616 4.350 0.009 0.000 0.295 200 T C -0.599 174.228 174.700 0.211 0.000 0.923 200 T CA -0.082 62.120 62.100 0.170 0.000 1.112 200 T CB 0.108 69.046 68.868 0.116 0.000 0.884 200 T HN 0.145 nan 8.240 nan 0.000 0.525 201 V N 5.473 125.561 119.914 0.291 0.000 2.357 201 V HA 0.478 4.603 4.120 0.009 0.000 0.284 201 V C 0.307 176.591 176.094 0.316 0.000 1.018 201 V CA -0.767 61.692 62.300 0.265 0.000 0.841 201 V CB 1.678 33.590 31.823 0.147 0.000 0.991 201 V HN 0.885 nan 8.190 nan 0.000 0.437 202 T N 3.450 118.193 114.554 0.314 0.000 2.863 202 T HA 0.464 4.819 4.350 0.009 0.000 0.285 202 T C -0.288 174.484 174.700 0.119 0.000 1.009 202 T CA -0.472 61.752 62.100 0.206 0.000 0.989 202 T CB 1.503 70.436 68.868 0.109 0.000 1.004 202 T HN 0.957 nan 8.240 nan 0.000 0.455 203 c N 2.736 121.197 118.600 -0.232 0.000 2.351 203 c HA 0.751 5.326 4.570 0.009 0.000 0.326 203 c C -0.305 173.528 174.090 -0.428 0.000 1.272 203 c CA -1.140 54.728 56.329 -0.768 0.000 1.650 203 c CB -0.853 40.761 42.510 -1.494 0.000 2.257 203 c HN 0.941 nan 8.230 nan 0.000 0.505 204 N N 2.570 121.033 118.700 -0.394 0.000 2.444 204 N HA 0.584 5.329 4.740 0.009 0.000 0.262 204 N C -1.174 174.187 175.510 -0.248 0.000 0.974 204 N CA -0.597 52.311 53.050 -0.237 0.000 0.933 204 N CB 1.832 40.230 38.487 -0.149 0.000 1.137 204 N HN 0.594 nan 8.380 nan 0.000 0.498 205 V N 1.250 121.039 119.914 -0.209 0.000 2.409 205 V HA 0.734 4.859 4.120 0.009 0.000 0.291 205 V C -0.300 175.710 176.094 -0.141 0.000 1.020 205 V CA -0.788 61.393 62.300 -0.199 0.000 0.848 205 V CB 1.174 32.860 31.823 -0.228 0.000 0.990 205 V HN 0.827 nan 8.190 nan 0.000 0.430 206 A N 3.659 126.407 122.820 -0.120 0.000 2.304 206 A HA 0.628 4.953 4.320 0.009 0.000 0.314 206 A C -0.554 177.004 177.584 -0.043 0.000 1.187 206 A CA -0.468 51.525 52.037 -0.074 0.000 0.810 206 A CB 0.468 19.429 19.000 -0.065 0.000 1.183 206 A HN 0.975 nan 8.150 nan 0.000 0.487 207 H N 5.972 124.958 119.070 -0.139 0.000 2.725 207 H HA 0.307 4.868 4.556 0.009 0.000 0.283 207 H C -2.162 173.133 175.328 -0.056 0.000 1.110 207 H CA -2.035 53.939 56.048 -0.123 0.000 1.289 207 H CB 1.873 31.548 29.762 -0.145 0.000 1.400 207 H HN 0.472 nan 8.280 nan 0.000 0.493 208 P HA -0.049 nan 4.420 nan 0.000 0.224 208 P C 1.399 178.536 177.300 -0.271 0.000 1.157 208 P CA 0.900 63.895 63.100 -0.174 0.000 0.799 208 P CB 0.285 31.921 31.700 -0.107 0.000 0.809 209 A N 1.335 123.868 122.820 -0.478 0.000 1.958 209 A HA -0.192 4.133 4.320 0.009 0.000 0.221 209 A C 2.112 179.490 177.584 -0.344 0.000 1.178 209 A CA 2.667 54.432 52.037 -0.452 0.000 0.642 209 A CB -1.419 17.248 19.000 -0.555 0.000 0.816 209 A HN 0.432 nan 8.150 nan 0.000 0.453 210 S N -3.177 112.265 115.700 -0.430 0.000 2.664 210 S HA 0.416 4.891 4.470 0.009 0.000 0.245 210 S C 0.475 175.053 174.600 -0.036 0.000 1.019 210 S CA 0.755 58.904 58.200 -0.086 0.000 0.996 210 S CB -0.044 63.248 63.200 0.153 0.000 0.878 210 S HN 0.758 nan 8.310 nan 0.000 0.493 211 S N 0.813 116.466 115.700 -0.078 0.000 3.445 211 S HA -0.139 4.336 4.470 0.009 0.000 0.319 211 S C 0.188 174.777 174.600 -0.019 0.000 1.209 211 S CA 1.200 59.375 58.200 -0.042 0.000 0.934 211 S CB -2.026 61.161 63.200 -0.022 0.000 0.999 211 S HN 0.837 nan 8.310 nan 0.000 0.582 212 T N 2.431 116.982 114.554 -0.005 0.000 2.743 212 T HA 0.411 4.766 4.350 0.009 0.000 0.293 212 T C -0.017 174.674 174.700 -0.014 0.000 0.945 212 T CA -0.185 61.923 62.100 0.013 0.000 1.030 212 T CB 1.076 69.981 68.868 0.063 0.000 0.912 212 T HN 0.169 nan 8.240 nan 0.000 0.483 213 K N 2.726 123.110 120.400 -0.026 0.000 2.535 213 K HA 0.638 4.963 4.320 0.009 0.000 0.253 213 K C -1.322 175.251 176.600 -0.046 0.000 0.953 213 K CA -0.639 55.623 56.287 -0.041 0.000 0.863 213 K CB 2.031 34.509 32.500 -0.036 0.000 1.111 213 K HN 0.303 nan 8.250 nan 0.000 0.431 214 V N 2.687 122.561 119.914 -0.067 0.000 2.709 214 V HA 0.291 4.416 4.120 0.009 0.000 0.308 214 V C -1.087 174.954 176.094 -0.088 0.000 1.062 214 V CA -0.878 61.379 62.300 -0.071 0.000 0.901 214 V CB 2.212 33.986 31.823 -0.083 0.000 1.003 214 V HN 0.707 nan 8.190 nan 0.000 0.425 215 D N 3.570 123.930 120.400 -0.067 0.000 2.344 215 D HA 0.411 5.057 4.640 0.009 0.000 0.239 215 D C -0.615 175.654 176.300 -0.052 0.000 1.064 215 D CA -0.559 53.399 54.000 -0.069 0.000 0.829 215 D CB 2.338 43.114 40.800 -0.041 0.000 1.129 215 D HN 0.294 nan 8.370 nan 0.000 0.506 216 K N 2.089 122.446 120.400 -0.073 0.000 2.394 216 K HA 0.194 4.519 4.320 0.009 0.000 0.260 216 K C -0.527 176.084 176.600 0.018 0.000 0.967 216 K CA -0.698 55.572 56.287 -0.028 0.000 0.855 216 K CB 1.060 33.535 32.500 -0.042 0.000 1.101 216 K HN 0.097 nan 8.250 nan 0.000 0.433 217 K N 5.192 125.631 120.400 0.064 0.000 2.322 217 K HA 0.181 4.507 4.320 0.009 0.000 0.283 217 K C -0.234 176.467 176.600 0.168 0.000 1.042 217 K CA -0.461 55.897 56.287 0.118 0.000 0.958 217 K CB 0.477 33.040 32.500 0.105 0.000 0.984 217 K HN 0.561 nan 8.250 nan 0.000 0.473 218 I N 6.834 127.550 120.570 0.244 0.000 2.243 218 I HA 0.058 4.234 4.170 0.009 0.000 0.289 218 I C 0.169 176.543 176.117 0.428 0.000 1.140 218 I CA -0.618 60.863 61.300 0.302 0.000 1.289 218 I CB -0.593 37.574 38.000 0.279 0.000 1.498 218 I HN 0.261 nan 8.210 nan 0.000 0.561 219 V N 4.121 124.211 119.914 0.293 0.000 2.614 219 V HA 0.429 4.554 4.120 0.009 0.000 0.291 219 V C -1.854 174.390 176.094 0.251 0.000 1.049 219 V CA -1.383 61.053 62.300 0.227 0.000 1.038 219 V CB 0.159 32.051 31.823 0.115 0.000 0.980 219 V HN 0.417 nan 8.190 nan 0.000 0.481 220 P HA 0.263 nan 4.420 nan 0.000 0.272 220 P C -0.623 176.714 177.300 0.062 0.000 1.230 220 P CA -0.485 62.648 63.100 0.055 0.000 0.788 220 P CB 0.557 32.030 31.700 -0.378 0.000 0.949 221 R N 1.188 121.746 120.500 0.096 0.000 2.291 221 R HA 0.418 4.763 4.340 0.009 0.000 0.333 221 R C 0.797 177.113 176.300 0.026 0.000 1.082 221 R CA -0.345 55.796 56.100 0.068 0.000 0.948 221 R CB 0.077 30.427 30.300 0.082 0.000 1.009 221 R HN 0.543 nan 8.270 nan 0.000 0.460 222 A N 0.000 122.829 122.820 0.015 0.000 2.254 222 A HA 0.000 4.325 4.320 0.009 0.000 0.244 222 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 222 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486