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 3piq_1_C DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGNV VQPGGSLRLS cTASGFSFDD STMHWVRQAP GKGLQWVSLI DATA SEQUENCE WNGGRTYYAD SVKGRFTISR DNSKNSLYLQ LKTEDTAFYF cAKDKGDSMD DATA SEQUENCE GWGKGTTVTV SSASTKGPSV FPLAPXXXXX XXGTAALGcL VKDYFPEPVT DATA SEQUENCE VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT QTYIcNVNHK DATA SEQUENCE PSNTKVDKRV EP 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 0.000 176.193 176.094 0.165 0.000 1.182 2 V CA 0.000 62.411 62.300 0.186 0.000 1.235 2 V CB 0.000 31.881 31.823 0.097 0.000 1.184 3 Q N 3.963 123.888 119.800 0.210 0.000 2.359 3 Q HA 0.828 5.168 4.340 -0.000 0.000 0.274 3 Q C -1.572 174.536 176.000 0.179 0.000 1.074 3 Q CA -0.784 55.114 55.803 0.157 0.000 0.810 3 Q CB 3.453 32.256 28.738 0.109 0.000 1.342 3 Q HN 0.639 nan 8.270 nan 0.000 0.427 4 L N 2.119 123.431 121.223 0.149 0.000 2.568 4 L HA 0.432 4.771 4.340 -0.000 0.000 0.262 4 L C -1.239 175.705 176.870 0.124 0.000 0.980 4 L CA -0.704 54.219 54.840 0.139 0.000 0.882 4 L CB 1.936 44.080 42.059 0.141 0.000 1.198 4 L HN 0.358 nan 8.230 nan 0.000 0.425 5 V N 2.254 122.225 119.914 0.095 0.000 2.394 5 V HA 0.344 4.464 4.120 -0.000 0.000 0.282 5 V C 0.027 176.180 176.094 0.098 0.000 1.031 5 V CA -0.636 61.718 62.300 0.091 0.000 0.881 5 V CB 1.758 33.618 31.823 0.062 0.000 0.982 5 V HN 0.601 nan 8.190 nan 0.000 0.451 6 E N 2.261 122.540 120.200 0.130 0.000 2.250 6 E HA 0.767 5.117 4.350 -0.000 0.000 0.269 6 E C -0.674 175.995 176.600 0.116 0.000 1.018 6 E CA -0.258 56.245 56.400 0.171 0.000 0.873 6 E CB 1.590 31.438 29.700 0.246 0.000 1.134 6 E HN 0.739 nan 8.360 nan 0.000 0.403 7 S N 0.050 115.815 115.700 0.109 0.000 2.543 7 S HA 0.668 5.138 4.470 -0.000 0.000 0.273 7 S C -0.081 174.532 174.600 0.021 0.000 1.152 7 S CA -0.519 57.713 58.200 0.054 0.000 0.910 7 S CB 1.806 65.031 63.200 0.041 0.000 1.105 7 S HN 0.822 nan 8.310 nan 0.000 0.465 8 G N 0.939 109.734 108.800 -0.007 0.000 2.157 8 G HA2 0.092 4.051 3.960 -0.000 0.000 0.114 8 G HA3 0.092 4.051 3.960 -0.000 0.000 0.114 8 G C 0.166 175.020 174.900 -0.076 0.000 1.041 8 G CA -0.390 44.682 45.100 -0.047 0.000 0.714 8 G HN 1.148 nan 8.290 nan 0.000 0.492 9 G N 0.325 109.096 108.800 -0.049 0.000 2.530 9 G HA2 0.523 4.483 3.960 -0.000 0.000 0.313 9 G HA3 0.523 4.483 3.960 -0.000 0.000 0.313 9 G C 0.095 174.964 174.900 -0.051 0.000 0.971 9 G CA 0.185 45.250 45.100 -0.058 0.000 1.237 9 G HN 0.332 nan 8.290 nan 0.000 0.446 10 N N 0.788 119.452 118.700 -0.061 0.000 3.512 10 N HA 0.503 5.243 4.740 -0.000 0.000 0.360 10 N C -1.053 174.438 175.510 -0.032 0.000 1.593 10 N CA -0.408 52.618 53.050 -0.041 0.000 0.672 10 N CB 2.017 40.486 38.487 -0.031 0.000 2.105 10 N HN 0.079 nan 8.380 nan 0.000 0.645 11 V N 1.724 121.637 119.914 -0.002 0.000 2.487 11 V HA 0.513 4.633 4.120 -0.000 0.000 0.298 11 V C -0.331 175.784 176.094 0.035 0.000 1.028 11 V CA -0.689 61.633 62.300 0.037 0.000 0.860 11 V CB 1.372 33.257 31.823 0.104 0.000 0.991 11 V HN 0.306 nan 8.190 nan 0.000 0.427 12 V N 3.869 123.800 119.914 0.028 0.000 2.628 12 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 12 V C -0.192 175.918 176.094 0.027 0.000 1.045 12 V CA -0.739 61.568 62.300 0.011 0.000 0.905 12 V CB 1.849 33.659 31.823 -0.021 0.000 0.997 12 V HN 0.947 nan 8.190 nan 0.000 0.436 13 Q N 4.057 123.865 119.800 0.013 0.000 2.261 13 Q HA 0.346 4.686 4.340 -0.000 0.000 0.252 13 Q C -2.467 173.535 176.000 0.003 0.000 0.915 13 Q CA -1.836 53.970 55.803 0.006 0.000 0.915 13 Q CB 1.447 30.182 28.738 -0.006 0.000 1.204 13 Q HN 0.457 nan 8.270 nan 0.000 0.421 14 P HA -0.095 nan 4.420 nan 0.000 0.251 14 P C 0.072 177.371 177.300 -0.001 0.000 1.154 14 P CA 1.658 64.760 63.100 0.003 0.000 0.805 14 P CB 0.050 31.748 31.700 -0.005 0.000 0.759 15 G N 2.331 111.133 108.800 0.004 0.000 2.352 15 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.204 15 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.204 15 G C 0.727 175.625 174.900 -0.002 0.000 1.004 15 G CA -0.161 44.940 45.100 0.001 0.000 0.648 15 G HN 0.802 nan 8.290 nan 0.000 0.491 16 G N 0.056 108.853 108.800 -0.005 0.000 2.479 16 G HA2 0.532 4.492 3.960 -0.000 0.000 0.275 16 G HA3 0.532 4.492 3.960 -0.000 0.000 0.275 16 G C 0.174 175.061 174.900 -0.022 0.000 1.421 16 G CA 1.135 46.227 45.100 -0.014 0.000 1.059 16 G HN 1.301 nan 8.290 nan 0.000 0.535 17 S N -2.160 113.517 115.700 -0.039 0.000 2.638 17 S HA 0.685 5.155 4.470 -0.000 0.000 0.274 17 S C -1.576 172.968 174.600 -0.093 0.000 1.157 17 S CA -0.401 57.759 58.200 -0.065 0.000 0.826 17 S CB 1.977 65.142 63.200 -0.058 0.000 1.139 17 S HN 0.755 nan 8.310 nan 0.000 0.474 18 L N 1.126 122.264 121.223 -0.142 0.000 2.724 18 L HA 0.598 4.937 4.340 -0.000 0.000 0.258 18 L C -1.604 175.142 176.870 -0.207 0.000 0.967 18 L CA -0.212 54.532 54.840 -0.161 0.000 0.891 18 L CB 2.003 43.952 42.059 -0.183 0.000 1.456 18 L HN 0.758 nan 8.230 nan 0.000 0.416 19 R N 3.211 123.616 120.500 -0.158 0.000 2.451 19 R HA 0.764 5.104 4.340 -0.000 0.000 0.307 19 R C -1.617 174.620 176.300 -0.104 0.000 0.965 19 R CA -0.585 55.435 56.100 -0.132 0.000 0.865 19 R CB 1.087 31.356 30.300 -0.052 0.000 1.174 19 R HN 0.686 nan 8.270 nan 0.000 0.455 20 L N 2.265 123.387 121.223 -0.168 0.000 2.343 20 L HA 0.524 4.864 4.340 -0.000 0.000 0.275 20 L C -0.013 176.902 176.870 0.074 0.000 1.056 20 L CA -0.563 54.197 54.840 -0.133 0.000 0.804 20 L CB 1.966 43.779 42.059 -0.411 0.000 1.203 20 L HN 0.614 nan 8.230 nan 0.000 0.440 21 S N -0.034 115.724 115.700 0.097 0.000 2.689 21 S HA 0.623 5.093 4.470 -0.000 0.000 0.306 21 S C -1.201 173.460 174.600 0.102 0.000 1.104 21 S CA -0.624 57.591 58.200 0.025 0.000 0.973 21 S CB 2.190 65.376 63.200 -0.023 0.000 1.121 21 S HN 0.672 nan 8.310 nan 0.000 0.523 22 c N 1.939 120.500 118.600 -0.064 0.000 2.716 22 c HA 0.628 5.198 4.570 -0.000 0.000 0.366 22 c C -0.542 173.493 174.090 -0.091 0.000 1.073 22 c CA -0.282 56.034 56.329 -0.022 0.000 1.260 22 c CB 0.416 42.889 42.510 -0.061 0.000 1.755 22 c HN 0.884 nan 8.230 nan 0.000 0.475 23 T N 4.905 119.436 114.554 -0.038 0.000 2.744 23 T HA 0.651 5.001 4.350 -0.000 0.000 0.291 23 T C 0.191 174.888 174.700 -0.005 0.000 0.957 23 T CA -0.012 62.054 62.100 -0.056 0.000 1.002 23 T CB 1.076 69.924 68.868 -0.035 0.000 0.919 23 T HN 0.988 nan 8.240 nan 0.000 0.468 24 A N 3.231 126.031 122.820 -0.033 0.000 2.320 24 A HA 0.929 5.249 4.320 -0.000 0.000 0.334 24 A C 0.025 177.546 177.584 -0.106 0.000 1.147 24 A CA -0.704 51.356 52.037 0.038 0.000 0.820 24 A CB 0.897 20.028 19.000 0.218 0.000 1.218 24 A HN 1.038 nan 8.150 nan 0.000 0.482 25 S N -0.881 114.757 115.700 -0.104 0.000 2.580 25 S HA 0.609 5.079 4.470 -0.000 0.000 0.281 25 S C 0.010 174.612 174.600 0.003 0.000 1.129 25 S CA 0.208 58.317 58.200 -0.151 0.000 0.862 25 S CB 0.749 63.921 63.200 -0.046 0.000 1.090 25 S HN 2.674 nan 8.310 nan 0.000 0.451 26 G N 0.597 109.389 108.800 -0.013 0.000 2.154 26 G HA2 0.215 4.175 3.960 -0.000 0.000 0.186 26 G HA3 0.215 4.175 3.960 -0.000 0.000 0.186 26 G C -0.245 174.873 174.900 0.364 0.000 1.000 26 G CA 0.460 45.679 45.100 0.198 0.000 0.664 26 G HN 2.145 nan 8.290 nan 0.000 0.513 27 F N -2.643 117.332 119.950 0.040 0.000 3.410 27 F HA 0.724 5.251 4.527 -0.000 0.000 0.328 27 F C -0.344 175.489 175.800 0.055 0.000 1.099 27 F CA -0.909 57.112 58.000 0.035 0.000 0.841 27 F CB 0.337 39.352 39.000 0.025 0.000 1.527 27 F HN 0.064 nan 8.300 nan 0.000 0.478 28 S N 1.795 117.621 115.700 0.210 0.000 2.473 28 S HA 0.243 4.713 4.470 -0.000 0.000 0.312 28 S C 0.407 175.116 174.600 0.181 0.000 1.087 28 S CA -0.569 57.689 58.200 0.098 0.000 1.077 28 S CB -0.254 63.001 63.200 0.091 0.000 1.065 28 S HN 0.607 nan 8.310 nan 0.000 0.510 29 F N 4.148 123.989 119.950 -0.182 0.000 2.069 29 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 29 F C 1.782 177.649 175.800 0.111 0.000 1.113 29 F CA 2.123 60.103 58.000 -0.033 0.000 1.214 29 F CB -0.150 38.754 39.000 -0.161 0.000 0.978 29 F HN 0.566 nan 8.300 nan 0.000 0.474 30 D N -0.862 119.776 120.400 0.396 0.000 2.389 30 D HA -0.173 4.467 4.640 -0.000 0.000 0.221 30 D C 1.247 177.668 176.300 0.202 0.000 0.974 30 D CA 1.166 55.391 54.000 0.375 0.000 0.923 30 D CB -0.640 40.350 40.800 0.317 0.000 0.892 30 D HN 0.374 nan 8.370 nan 0.000 0.518 31 D N -0.230 120.204 120.400 0.057 0.000 2.490 31 D HA 0.008 4.648 4.640 -0.000 0.000 0.244 31 D C 0.785 177.078 176.300 -0.012 0.000 0.979 31 D CA 0.671 54.620 54.000 -0.084 0.000 0.924 31 D CB 0.040 40.792 40.800 -0.081 0.000 1.075 31 D HN 0.266 nan 8.370 nan 0.000 0.488 32 S N 0.371 116.075 115.700 0.006 0.000 2.632 32 S HA 0.378 4.848 4.470 -0.000 0.000 0.267 32 S C 0.485 175.033 174.600 -0.086 0.000 1.276 32 S CA -0.646 57.536 58.200 -0.029 0.000 0.998 32 S CB 1.308 64.493 63.200 -0.025 0.000 0.953 32 S HN 0.195 nan 8.310 nan 0.000 0.547 33 T N -0.446 114.062 114.554 -0.076 0.000 2.902 33 T HA 0.670 5.020 4.350 -0.000 0.000 0.280 33 T C -0.265 174.319 174.700 -0.194 0.000 0.992 33 T CA -0.954 61.073 62.100 -0.122 0.000 1.015 33 T CB 0.495 69.315 68.868 -0.080 0.000 1.044 33 T HN 0.577 nan 8.240 nan 0.000 0.520 34 M N 1.534 120.984 119.600 -0.251 0.000 2.518 34 M HA 0.429 4.909 4.480 -0.000 0.000 0.300 34 M C -0.520 175.599 176.300 -0.302 0.000 1.175 34 M CA -0.625 54.529 55.300 -0.243 0.000 0.890 34 M CB 2.231 34.688 32.600 -0.238 0.000 1.710 34 M HN 0.805 nan 8.290 nan 0.000 0.453 35 H N -0.523 118.456 119.070 -0.150 0.000 2.693 35 H HA 0.507 5.063 4.556 -0.000 0.000 0.348 35 H C -1.393 173.851 175.328 -0.141 0.000 1.222 35 H CA -0.231 55.811 56.048 -0.009 0.000 1.270 35 H CB 2.024 31.841 29.762 0.091 0.000 1.798 35 H HN 0.692 nan 8.280 nan 0.000 0.592 36 W N 0.794 122.279 121.300 0.308 0.000 2.756 36 W HA 0.420 5.080 4.660 -0.000 0.000 0.333 36 W C -1.276 175.410 176.519 0.278 0.000 1.025 36 W CA -0.490 57.014 57.345 0.266 0.000 1.246 36 W CB 1.687 31.274 29.460 0.212 0.000 1.358 36 W HN 0.103 nan 8.180 nan 0.000 0.444 37 V N 5.237 125.569 119.914 0.698 0.000 2.483 37 V HA 0.501 4.620 4.120 -0.000 0.000 0.297 37 V C 0.014 176.431 176.094 0.538 0.000 1.027 37 V CA -1.009 61.620 62.300 0.548 0.000 0.855 37 V CB 1.574 33.713 31.823 0.525 0.000 0.995 37 V HN 0.586 nan 8.190 nan 0.000 0.424 38 R N 3.850 124.491 120.500 0.236 0.000 2.691 38 R HA 0.815 5.155 4.340 -0.000 0.000 0.259 38 R C -0.725 175.650 176.300 0.124 0.000 1.048 38 R CA -0.882 55.159 56.100 -0.098 0.000 1.086 38 R CB 1.778 31.654 30.300 -0.707 0.000 1.166 38 R HN 0.606 nan 8.270 nan 0.000 0.526 39 Q N 0.967 120.844 119.800 0.127 0.000 2.406 39 Q HA 0.343 4.683 4.340 -0.000 0.000 0.244 39 Q C -1.395 174.751 176.000 0.243 0.000 0.884 39 Q CA -0.456 55.485 55.803 0.229 0.000 0.813 39 Q CB 2.056 31.005 28.738 0.351 0.000 1.368 39 Q HN 0.883 nan 8.270 nan 0.000 0.439 40 A N 4.535 127.444 122.820 0.149 0.000 2.547 40 A HA 0.325 4.645 4.320 -0.000 0.000 0.233 40 A C -2.227 175.488 177.584 0.218 0.000 1.067 40 A CA -0.635 51.486 52.037 0.140 0.000 0.763 40 A CB -0.326 18.733 19.000 0.098 0.000 1.007 40 A HN 0.539 nan 8.150 nan 0.000 0.506 41 P HA 0.193 nan 4.420 nan 0.000 0.258 41 P C 0.907 178.320 177.300 0.188 0.000 1.187 41 P CA 1.949 65.209 63.100 0.267 0.000 0.767 41 P CB 0.196 32.004 31.700 0.180 0.000 0.770 42 G N 1.880 110.787 108.800 0.177 0.000 2.168 42 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.257 42 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.257 42 G C 0.332 175.284 174.900 0.086 0.000 0.997 42 G CA 0.161 45.326 45.100 0.109 0.000 0.708 42 G HN 0.441 nan 8.290 nan 0.000 0.520 43 K N -0.238 120.222 120.400 0.100 0.000 2.354 43 K HA 0.717 5.037 4.320 -0.000 0.000 0.238 43 K C 0.990 177.629 176.600 0.065 0.000 1.068 43 K CA -0.030 56.304 56.287 0.078 0.000 0.925 43 K CB 0.510 33.061 32.500 0.085 0.000 1.286 43 K HN 0.320 nan 8.250 nan 0.000 0.500 44 G N 0.232 109.065 108.800 0.055 0.000 2.537 44 G HA2 0.424 4.384 3.960 -0.000 0.000 0.273 44 G HA3 0.424 4.384 3.960 -0.000 0.000 0.273 44 G C -0.094 174.843 174.900 0.062 0.000 1.189 44 G CA -0.664 44.461 45.100 0.041 0.000 0.881 44 G HN 0.302 nan 8.290 nan 0.000 0.535 45 L N -0.195 121.056 121.223 0.047 0.000 2.452 45 L HA 0.338 4.678 4.340 -0.000 0.000 0.267 45 L C 0.491 177.439 176.870 0.130 0.000 1.188 45 L CA 0.009 54.900 54.840 0.084 0.000 0.821 45 L CB 0.733 42.820 42.059 0.046 0.000 1.102 45 L HN 0.502 nan 8.230 nan 0.000 0.470 46 Q N 1.341 121.249 119.800 0.180 0.000 2.305 46 Q HA 0.209 4.549 4.340 -0.000 0.000 0.271 46 Q C -1.703 174.483 176.000 0.309 0.000 1.046 46 Q CA -0.795 55.135 55.803 0.212 0.000 0.798 46 Q CB 2.077 30.909 28.738 0.156 0.000 1.286 46 Q HN 0.551 nan 8.270 nan 0.000 0.435 47 W N 5.104 126.500 121.300 0.159 0.000 2.287 47 W HA 0.358 5.017 4.660 -0.000 0.000 0.313 47 W C -0.658 176.010 176.519 0.248 0.000 1.267 47 W CA -0.063 57.406 57.345 0.207 0.000 1.201 47 W CB 1.001 30.564 29.460 0.172 0.000 1.196 47 W HN 0.546 nan 8.180 nan 0.000 0.536 48 V N 3.652 123.371 119.914 -0.324 0.000 2.599 48 V HA 0.204 4.324 4.120 -0.000 0.000 0.237 48 V C 0.589 176.285 176.094 -0.664 0.000 1.081 48 V CA 1.275 63.414 62.300 -0.269 0.000 1.107 48 V CB -0.089 31.819 31.823 0.142 0.000 0.808 48 V HN 0.653 nan 8.190 nan 0.000 0.486 49 S N -0.020 115.282 115.700 -0.665 0.000 2.627 49 S HA 0.637 5.107 4.470 -0.000 0.000 0.268 49 S C -1.632 173.054 174.600 0.142 0.000 1.130 49 S CA -0.624 57.348 58.200 -0.379 0.000 0.819 49 S CB 1.646 65.005 63.200 0.266 0.000 1.100 49 S HN 0.633 nan 8.310 nan 0.000 0.465 50 L N -0.268 121.137 121.223 0.302 0.000 2.322 50 L HA 0.996 5.336 4.340 -0.000 0.000 0.252 50 L C -0.590 176.293 176.870 0.023 0.000 1.055 50 L CA -0.793 54.140 54.840 0.155 0.000 0.849 50 L CB 1.253 43.398 42.059 0.145 0.000 1.446 50 L HN 1.113 nan 8.230 nan 0.000 0.416 51 I N -1.213 119.301 120.570 -0.092 0.000 3.511 51 I HA 0.284 4.454 4.170 -0.000 0.000 0.314 51 I C -0.275 175.767 176.117 -0.125 0.000 1.231 51 I CA -0.785 60.451 61.300 -0.106 0.000 0.989 51 I CB 1.771 39.740 38.000 -0.053 0.000 1.331 51 I HN 1.008 nan 8.210 nan 0.000 0.465 52 W N 1.864 123.109 121.300 -0.093 0.000 2.584 52 W HA 0.080 4.740 4.660 -0.000 0.000 0.264 52 W C 0.022 176.524 176.519 -0.028 0.000 1.264 52 W CA 1.010 58.300 57.345 -0.092 0.000 1.306 52 W CB -0.751 28.671 29.460 -0.065 0.000 1.110 52 W HN 0.635 nan 8.180 nan 0.000 0.606 53 N N -0.232 117.883 118.700 -0.975 0.000 2.475 53 N HA 0.143 4.883 4.740 -0.000 0.000 0.272 53 N C 1.071 176.253 175.510 -0.547 0.000 1.482 53 N CA -0.120 52.334 53.050 -0.992 0.000 0.863 53 N CB -0.416 36.917 38.487 -1.922 0.000 1.400 53 N HN 0.137 nan 8.380 nan 0.000 0.489 54 G N -0.092 108.501 108.800 -0.346 0.000 2.244 54 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.274 54 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.274 54 G C 1.069 175.820 174.900 -0.248 0.000 1.002 54 G CA 0.557 45.514 45.100 -0.237 0.000 0.740 54 G HN 0.713 nan 8.290 nan 0.000 0.516 55 G N -0.115 108.507 108.800 -0.296 0.000 2.535 55 G HA2 0.241 4.201 3.960 -0.000 0.000 0.218 55 G HA3 0.241 4.201 3.960 -0.000 0.000 0.218 55 G C 0.751 175.545 174.900 -0.176 0.000 1.122 55 G CA 1.011 45.984 45.100 -0.211 0.000 0.769 55 G HN 1.373 nan 8.290 nan 0.000 0.549 56 R N -0.831 119.532 120.500 -0.228 0.000 2.647 56 R HA 0.467 4.807 4.340 -0.000 0.000 0.260 56 R C -1.782 174.231 176.300 -0.478 0.000 1.154 56 R CA -0.573 55.323 56.100 -0.340 0.000 1.029 56 R CB 0.290 30.437 30.300 -0.255 0.000 1.262 56 R HN 0.060 nan 8.270 nan 0.000 0.437 57 T N 0.149 114.311 114.554 -0.653 0.000 2.991 57 T HA 0.549 4.899 4.350 -0.000 0.000 0.303 57 T C -0.953 173.281 174.700 -0.777 0.000 1.015 57 T CA -0.675 61.061 62.100 -0.606 0.000 1.007 57 T CB 0.937 69.561 68.868 -0.408 0.000 1.034 57 T HN 0.462 nan 8.240 nan 0.000 0.446 58 Y N 1.001 121.207 120.300 -0.157 0.000 2.602 58 Y HA 0.776 5.326 4.550 -0.000 0.000 0.330 58 Y C -0.738 175.053 175.900 -0.182 0.000 1.114 58 Y CA -1.426 56.638 58.100 -0.060 0.000 1.182 58 Y CB 1.319 39.964 38.460 0.308 0.000 1.305 58 Y HN 0.627 nan 8.280 nan 0.000 0.502 59 Y N -0.223 120.238 120.300 0.269 0.000 2.457 59 Y HA 0.633 5.183 4.550 -0.000 0.000 0.343 59 Y C -0.023 175.877 175.900 -0.000 0.000 0.994 59 Y CA -2.163 55.940 58.100 0.004 0.000 1.031 59 Y CB 1.522 40.003 38.460 0.035 0.000 1.246 59 Y HN 0.749 nan 8.280 nan 0.000 0.449 60 A N 2.043 124.839 122.820 -0.040 0.000 2.511 60 A HA 0.096 4.415 4.320 -0.000 0.000 0.242 60 A C 0.954 178.599 177.584 0.102 0.000 1.069 60 A CA -0.011 52.074 52.037 0.080 0.000 0.763 60 A CB 0.114 19.107 19.000 -0.013 0.000 1.001 60 A HN 0.819 nan 8.150 nan 0.000 0.498 61 D N 1.395 121.879 120.400 0.141 0.000 2.354 61 D HA -0.134 4.506 4.640 -0.000 0.000 0.216 61 D C 2.050 178.360 176.300 0.017 0.000 0.970 61 D CA 1.871 55.923 54.000 0.088 0.000 0.905 61 D CB 0.048 40.904 40.800 0.093 0.000 0.903 61 D HN 0.683 nan 8.370 nan 0.000 0.508 62 S N -0.613 115.079 115.700 -0.013 0.000 2.470 62 S HA -0.045 4.425 4.470 -0.000 0.000 0.222 62 S C 1.893 176.375 174.600 -0.196 0.000 1.024 62 S CA 0.470 58.627 58.200 -0.071 0.000 0.931 62 S CB -0.047 63.129 63.200 -0.040 0.000 0.791 62 S HN 0.168 nan 8.310 nan 0.000 0.513 63 V N -1.695 118.050 119.914 -0.281 0.000 3.621 63 V HA 0.438 4.558 4.120 -0.000 0.000 0.285 63 V C 0.480 176.285 176.094 -0.482 0.000 1.346 63 V CA -0.359 61.577 62.300 -0.608 0.000 1.104 63 V CB -0.850 30.466 31.823 -0.846 0.000 0.913 63 V HN 0.211 nan 8.190 nan 0.000 0.432 64 K N 2.271 122.524 120.400 -0.244 0.000 2.489 64 K HA 0.401 4.720 4.320 -0.000 0.000 0.278 64 K C 1.291 177.805 176.600 -0.144 0.000 1.000 64 K CA 1.279 57.477 56.287 -0.149 0.000 1.012 64 K CB 0.062 32.562 32.500 -0.000 0.000 0.903 64 K HN 0.895 nan 8.250 nan 0.000 0.485 65 G N 4.030 112.761 108.800 -0.115 0.000 2.225 65 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 65 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 65 G C 0.862 175.717 174.900 -0.075 0.000 0.988 65 G CA 0.556 45.616 45.100 -0.066 0.000 0.625 65 G HN 0.636 nan 8.290 nan 0.000 0.527 66 R N -1.385 119.036 120.500 -0.132 0.000 2.435 66 R HA 0.407 4.747 4.340 -0.000 0.000 0.221 66 R C 0.038 176.482 176.300 0.241 0.000 0.885 66 R CA 0.047 56.127 56.100 -0.033 0.000 1.018 66 R CB 0.580 30.792 30.300 -0.146 0.000 1.259 66 R HN 0.241 nan 8.270 nan 0.000 0.597 67 F N 0.613 120.395 119.950 -0.280 0.000 2.507 67 F HA 0.508 5.034 4.527 -0.000 0.000 0.327 67 F C 0.134 175.694 175.800 -0.399 0.000 1.068 67 F CA -1.367 56.439 58.000 -0.324 0.000 0.965 67 F CB 2.152 40.942 39.000 -0.350 0.000 1.192 67 F HN -0.338 nan 8.300 nan 0.000 0.476 68 T N 3.675 118.207 114.554 -0.037 0.000 3.031 68 T HA 0.421 4.770 4.350 -0.000 0.000 0.305 68 T C -0.598 174.196 174.700 0.157 0.000 0.985 68 T CA -0.349 61.795 62.100 0.074 0.000 1.008 68 T CB 1.300 70.208 68.868 0.067 0.000 1.005 68 T HN 0.497 nan 8.240 nan 0.000 0.444 69 I N 3.675 124.452 120.570 0.344 0.000 2.577 69 I HA 0.718 4.888 4.170 -0.000 0.000 0.300 69 I C -0.066 176.199 176.117 0.246 0.000 0.990 69 I CA 0.181 61.681 61.300 0.334 0.000 1.283 69 I CB 0.806 39.056 38.000 0.417 0.000 1.411 69 I HN 0.796 nan 8.210 nan 0.000 0.515 70 S N 6.529 122.395 115.700 0.276 0.000 2.587 70 S HA 0.730 5.200 4.470 -0.000 0.000 0.269 70 S C -1.089 173.724 174.600 0.356 0.000 1.154 70 S CA -1.087 57.250 58.200 0.229 0.000 0.824 70 S CB 2.060 65.343 63.200 0.139 0.000 1.118 70 S HN 0.928 nan 8.310 nan 0.000 0.462 71 R N -0.220 120.464 120.500 0.307 0.000 2.692 71 R HA 0.710 5.050 4.340 -0.000 0.000 0.269 71 R C -2.422 174.058 176.300 0.299 0.000 1.030 71 R CA -0.722 55.618 56.100 0.401 0.000 0.882 71 R CB 1.331 31.858 30.300 0.378 0.000 1.250 71 R HN 0.579 nan 8.270 nan 0.000 0.465 72 D N 0.828 121.407 120.400 0.298 0.000 2.404 72 D HA 0.258 4.898 4.640 -0.000 0.000 0.267 72 D C -0.248 176.083 176.300 0.052 0.000 1.194 72 D CA -0.584 53.509 54.000 0.156 0.000 0.910 72 D CB 0.963 41.846 40.800 0.140 0.000 1.090 72 D HN 0.567 nan 8.370 nan 0.000 0.511 73 N N 0.487 119.293 118.700 0.177 0.000 2.184 73 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 73 N C 1.561 177.079 175.510 0.014 0.000 1.011 73 N CA 1.481 54.663 53.050 0.219 0.000 0.867 73 N CB -0.187 38.525 38.487 0.376 0.000 0.993 73 N HN 0.461 nan 8.380 nan 0.000 0.433 74 S N -0.967 114.742 115.700 0.016 0.000 2.603 74 S HA 0.104 4.574 4.470 -0.000 0.000 0.229 74 S C 1.023 175.584 174.600 -0.065 0.000 0.972 74 S CA 0.475 58.671 58.200 -0.007 0.000 0.935 74 S CB 0.050 63.259 63.200 0.014 0.000 0.769 74 S HN 0.276 nan 8.310 nan 0.000 0.536 75 K N 0.516 120.830 120.400 -0.142 0.000 2.553 75 K HA 0.226 4.546 4.320 -0.000 0.000 0.205 75 K C -0.701 175.699 176.600 -0.334 0.000 1.168 75 K CA -0.379 55.809 56.287 -0.167 0.000 1.043 75 K CB 0.401 32.855 32.500 -0.077 0.000 0.967 75 K HN 0.115 nan 8.250 nan 0.000 0.585 76 N N 1.970 120.304 118.700 -0.611 0.000 2.642 76 N HA -0.136 4.603 4.740 -0.000 0.000 0.269 76 N C -1.424 173.540 175.510 -0.910 0.000 1.073 76 N CA 1.034 53.438 53.050 -1.077 0.000 0.748 76 N CB -0.985 37.190 38.487 -0.521 0.000 0.894 76 N HN 0.085 nan 8.380 nan 0.000 0.548 77 S N 0.427 115.528 115.700 -0.997 0.000 2.572 77 S HA 0.599 5.068 4.470 -0.000 0.000 0.274 77 S C -0.607 173.832 174.600 -0.270 0.000 1.150 77 S CA -0.781 57.122 58.200 -0.495 0.000 0.944 77 S CB 2.590 65.582 63.200 -0.346 0.000 1.071 77 S HN 0.337 nan 8.310 nan 0.000 0.479 78 L N 3.150 124.224 121.223 -0.249 0.000 2.342 78 L HA 0.787 5.127 4.340 -0.000 0.000 0.271 78 L C -1.831 174.926 176.870 -0.188 0.000 1.008 78 L CA -0.282 54.534 54.840 -0.040 0.000 0.818 78 L CB 0.929 42.986 42.059 -0.003 0.000 1.296 78 L HN 0.723 nan 8.230 nan 0.000 0.427 79 Y N 4.051 124.553 120.300 0.338 0.000 2.634 79 Y HA 0.792 5.342 4.550 -0.000 0.000 0.340 79 Y C -1.067 175.062 175.900 0.381 0.000 1.058 79 Y CA -0.998 57.290 58.100 0.313 0.000 1.081 79 Y CB 1.975 40.521 38.460 0.143 0.000 1.295 79 Y HN 0.512 nan 8.280 nan 0.000 0.487 80 L N 2.151 123.520 121.223 0.243 0.000 2.639 80 L HA 0.450 4.789 4.340 -0.000 0.000 0.264 80 L C -1.374 175.354 176.870 -0.236 0.000 0.948 80 L CA -0.528 54.249 54.840 -0.106 0.000 0.912 80 L CB 1.694 43.343 42.059 -0.684 0.000 1.294 80 L HN 0.711 nan 8.230 nan 0.000 0.412 81 Q N 3.726 123.410 119.800 -0.192 0.000 2.214 81 Q HA 0.931 5.271 4.340 -0.000 0.000 0.251 81 Q C -1.741 174.041 176.000 -0.363 0.000 0.936 81 Q CA -0.189 55.484 55.803 -0.216 0.000 0.894 81 Q CB 1.610 30.288 28.738 -0.100 0.000 1.252 81 Q HN 0.740 nan 8.270 nan 0.000 0.448 82 L N 1.387 122.652 121.223 0.071 0.000 2.794 82 L HA 0.539 4.879 4.340 -0.000 0.000 0.261 82 L C -1.118 175.785 176.870 0.055 0.000 0.989 82 L CA -0.827 54.071 54.840 0.095 0.000 0.900 82 L CB 2.333 44.427 42.059 0.059 0.000 1.473 82 L HN 0.593 nan 8.230 nan 0.000 0.414 83 K N -1.054 119.384 120.400 0.063 0.000 2.444 83 K HA 0.443 4.762 4.320 -0.000 0.000 0.252 83 K C 0.452 177.082 176.600 0.050 0.000 0.993 83 K CA -0.331 55.978 56.287 0.038 0.000 0.847 83 K CB 2.199 34.709 32.500 0.018 0.000 1.340 83 K HN 0.738 nan 8.250 nan 0.000 0.446 84 T N -1.999 112.577 114.554 0.036 0.000 2.881 84 T HA -0.131 4.219 4.350 -0.000 0.000 0.270 84 T C 1.214 175.945 174.700 0.052 0.000 1.068 84 T CA 1.340 63.466 62.100 0.043 0.000 1.131 84 T CB -0.138 68.746 68.868 0.027 0.000 0.871 84 T HN 0.511 nan 8.240 nan 0.000 0.479 85 E N 1.642 121.868 120.200 0.045 0.000 2.204 85 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 85 E C 1.701 178.347 176.600 0.076 0.000 0.990 85 E CA 1.046 57.474 56.400 0.048 0.000 0.821 85 E CB -0.306 29.411 29.700 0.028 0.000 0.750 85 E HN 0.592 nan 8.360 nan 0.000 0.477 86 D N 0.232 120.696 120.400 0.106 0.000 2.363 86 D HA -0.029 4.611 4.640 -0.000 0.000 0.226 86 D C -0.103 176.324 176.300 0.212 0.000 1.020 86 D CA 0.462 54.577 54.000 0.192 0.000 0.892 86 D CB -0.175 40.785 40.800 0.268 0.000 0.900 86 D HN 0.045 nan 8.370 nan 0.000 0.531 87 T N 1.279 115.910 114.554 0.129 0.000 2.888 87 T HA 0.464 4.814 4.350 -0.000 0.000 0.301 87 T C 0.366 175.104 174.700 0.064 0.000 1.001 87 T CA 0.030 62.189 62.100 0.098 0.000 1.147 87 T CB 1.132 70.037 68.868 0.062 0.000 0.931 87 T HN 0.228 nan 8.240 nan 0.000 0.541 88 A N 3.047 125.882 122.820 0.024 0.000 2.343 88 A HA 0.561 4.881 4.320 -0.000 0.000 0.296 88 A C -1.665 175.802 177.584 -0.195 0.000 1.020 88 A CA -1.031 50.951 52.037 -0.093 0.000 0.579 88 A CB 0.129 19.085 19.000 -0.074 0.000 1.441 88 A HN 0.549 nan 8.150 nan 0.000 0.552 89 F N -0.583 119.329 119.950 -0.064 0.000 2.370 89 F HA 0.676 5.203 4.527 -0.000 0.000 0.319 89 F C -0.142 175.470 175.800 -0.313 0.000 1.129 89 F CA 0.536 58.466 58.000 -0.117 0.000 1.109 89 F CB 0.821 39.720 39.000 -0.168 0.000 1.262 89 F HN 0.428 nan 8.300 nan 0.000 0.534 90 Y N 0.788 121.032 120.300 -0.094 0.000 2.354 90 Y HA 0.452 5.002 4.550 -0.000 0.000 0.330 90 Y C -1.138 174.789 175.900 0.046 0.000 1.011 90 Y CA -0.948 57.164 58.100 0.021 0.000 1.099 90 Y CB 1.318 39.737 38.460 -0.067 0.000 1.179 90 Y HN 0.307 nan 8.280 nan 0.000 0.442 91 F N 2.386 122.726 119.950 0.651 0.000 2.480 91 F HA 0.598 5.125 4.527 -0.000 0.000 0.329 91 F C 0.163 176.244 175.800 0.468 0.000 1.091 91 F CA -1.235 57.101 58.000 0.560 0.000 0.972 91 F CB 1.132 40.441 39.000 0.515 0.000 1.150 91 F HN 0.495 nan 8.300 nan 0.000 0.467 92 c N 1.460 120.182 118.600 0.203 0.000 2.341 92 c HA 0.942 5.511 4.570 -0.000 0.000 0.338 92 c C -0.106 173.874 174.090 -0.184 0.000 1.257 92 c CA -0.632 55.452 56.329 -0.409 0.000 1.883 92 c CB -0.107 41.968 42.510 -0.725 0.000 2.334 92 c HN 1.011 nan 8.230 nan 0.000 0.524 93 A N 4.031 126.689 122.820 -0.270 0.000 2.330 93 A HA 0.668 4.988 4.320 -0.000 0.000 0.313 93 A C -0.352 177.074 177.584 -0.264 0.000 1.124 93 A CA -0.539 51.240 52.037 -0.429 0.000 0.774 93 A CB 0.649 19.246 19.000 -0.672 0.000 1.198 93 A HN 1.009 nan 8.150 nan 0.000 0.465 94 K N 2.396 122.605 120.400 -0.319 0.000 2.258 94 K HA 0.232 4.552 4.320 -0.000 0.000 0.284 94 K C -1.172 175.301 176.600 -0.212 0.000 1.051 94 K CA -0.392 55.751 56.287 -0.239 0.000 0.923 94 K CB 0.615 32.916 32.500 -0.331 0.000 1.046 94 K HN 0.716 nan 8.250 nan 0.000 0.474 95 D N 3.466 123.814 120.400 -0.088 0.000 2.163 95 D HA 0.095 4.735 4.640 -0.000 0.000 0.248 95 D C 0.593 176.843 176.300 -0.083 0.000 1.035 95 D CA -0.352 53.630 54.000 -0.031 0.000 0.872 95 D CB 1.961 42.850 40.800 0.149 0.000 1.183 95 D HN 0.477 nan 8.370 nan 0.000 0.445 96 K N 2.186 122.538 120.400 -0.080 0.000 2.057 96 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 96 K C 0.995 177.566 176.600 -0.050 0.000 1.049 96 K CA 1.645 57.884 56.287 -0.079 0.000 0.931 96 K CB -0.614 31.848 32.500 -0.063 0.000 0.714 96 K HN 0.696 nan 8.250 nan 0.000 0.440 97 G N 1.515 110.302 108.800 -0.021 0.000 2.212 97 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.255 97 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.255 97 G C -0.908 173.988 174.900 -0.006 0.000 1.062 97 G CA 0.163 45.261 45.100 -0.003 0.000 0.815 97 G HN 0.379 nan 8.290 nan 0.000 0.497 98 D N 0.283 120.677 120.400 -0.009 0.000 2.382 98 D HA 0.509 5.149 4.640 -0.000 0.000 0.240 98 D C 1.238 177.538 176.300 -0.001 0.000 1.146 98 D CA 1.085 55.078 54.000 -0.010 0.000 0.897 98 D CB 1.217 42.008 40.800 -0.015 0.000 1.197 98 D HN 0.804 nan 8.370 nan 0.000 0.432 99 S N -0.651 115.048 115.700 -0.002 0.000 2.690 99 S HA 0.146 4.616 4.470 -0.000 0.000 0.227 99 S C -0.361 174.240 174.600 0.001 0.000 0.750 99 S CA -0.690 57.512 58.200 0.004 0.000 1.015 99 S CB -0.556 62.653 63.200 0.015 0.000 1.556 99 S HN 0.143 nan 8.310 nan 0.000 0.487 100 M N 3.575 123.094 119.600 -0.134 0.000 2.211 100 M HA 0.392 4.872 4.480 -0.000 0.000 0.356 100 M C 0.574 176.814 176.300 -0.101 0.000 1.216 100 M CA 0.163 55.324 55.300 -0.233 0.000 1.134 100 M CB 0.458 32.749 32.600 -0.516 0.000 1.564 100 M HN 0.365 nan 8.290 nan 0.000 0.463 101 D N 0.198 120.499 120.400 -0.166 0.000 2.563 101 D HA 0.344 4.984 4.640 -0.000 0.000 0.237 101 D C -0.187 176.047 176.300 -0.110 0.000 1.282 101 D CA -0.165 53.783 54.000 -0.087 0.000 0.816 101 D CB 0.279 41.020 40.800 -0.100 0.000 1.066 101 D HN 0.657 nan 8.370 nan 0.000 0.501 102 G N -0.072 108.603 108.800 -0.208 0.000 2.752 102 G HA2 0.443 4.403 3.960 -0.000 0.000 0.298 102 G HA3 0.443 4.403 3.960 -0.000 0.000 0.298 102 G C -2.066 172.662 174.900 -0.287 0.000 1.434 102 G CA -1.000 44.015 45.100 -0.142 0.000 1.004 102 G HN -0.003 nan 8.290 nan 0.000 0.560 103 W N 0.345 121.645 121.300 -0.000 0.000 2.992 103 W HA 0.799 5.459 4.660 -0.000 0.000 0.342 103 W C 0.391 176.970 176.519 0.099 0.000 1.176 103 W CA -0.480 56.890 57.345 0.041 0.000 1.118 103 W CB 2.626 32.083 29.460 -0.005 0.000 1.457 103 W HN 0.884 nan 8.180 nan 0.000 0.573 104 G N 0.292 109.370 108.800 0.463 0.000 2.642 104 G HA2 0.323 4.283 3.960 -0.000 0.000 0.293 104 G HA3 0.323 4.283 3.960 -0.000 0.000 0.293 104 G C -0.152 175.012 174.900 0.441 0.000 1.341 104 G CA -0.699 44.614 45.100 0.356 0.000 0.916 104 G HN 0.491 nan 8.290 nan 0.000 0.474 105 K N -0.320 120.252 120.400 0.286 0.000 2.009 105 K HA 0.208 4.528 4.320 -0.000 0.000 0.210 105 K C 1.226 177.926 176.600 0.166 0.000 1.049 105 K CA 1.737 58.167 56.287 0.239 0.000 0.929 105 K CB -0.405 32.181 32.500 0.143 0.000 0.714 105 K HN 1.500 nan 8.250 nan 0.000 0.440 106 G N -1.072 107.797 108.800 0.113 0.000 2.661 106 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.685 106 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.685 106 G C -0.781 174.143 174.900 0.041 0.000 1.298 106 G CA -0.300 44.790 45.100 -0.015 0.000 0.855 106 G HN 0.283 nan 8.290 nan 0.000 0.560 107 T N -0.533 114.061 114.554 0.066 0.000 2.906 107 T HA 0.732 5.082 4.350 -0.000 0.000 0.295 107 T C 0.063 174.815 174.700 0.086 0.000 1.061 107 T CA 0.459 62.608 62.100 0.081 0.000 1.000 107 T CB 1.463 70.362 68.868 0.052 0.000 1.103 107 T HN 1.021 nan 8.240 nan 0.000 0.486 108 T N 3.067 117.637 114.554 0.026 0.000 2.744 108 T HA 0.509 4.859 4.350 -0.000 0.000 0.291 108 T C -0.266 174.368 174.700 -0.110 0.000 0.957 108 T CA -0.425 61.597 62.100 -0.130 0.000 1.002 108 T CB 0.869 69.600 68.868 -0.229 0.000 0.919 108 T HN 0.401 nan 8.240 nan 0.000 0.468 109 V N 4.273 124.147 119.914 -0.066 0.000 2.427 109 V HA 0.487 4.607 4.120 -0.000 0.000 0.286 109 V C 0.292 176.356 176.094 -0.049 0.000 1.034 109 V CA -0.474 61.799 62.300 -0.044 0.000 0.893 109 V CB 1.771 33.590 31.823 -0.006 0.000 0.982 109 V HN 0.973 nan 8.190 nan 0.000 0.452 110 T N 4.356 118.889 114.554 -0.034 0.000 2.841 110 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 110 T C -0.602 174.134 174.700 0.059 0.000 0.991 110 T CA -0.392 61.713 62.100 0.008 0.000 0.966 110 T CB 1.582 70.445 68.868 -0.009 0.000 0.962 110 T HN 0.301 nan 8.240 nan 0.000 0.438 111 V N 3.052 123.015 119.914 0.081 0.000 2.304 111 V HA 0.739 4.859 4.120 -0.000 0.000 0.278 111 V C -0.099 176.057 176.094 0.103 0.000 1.018 111 V CA -0.442 61.907 62.300 0.081 0.000 0.814 111 V CB 1.091 32.951 31.823 0.061 0.000 1.021 111 V HN 0.912 nan 8.190 nan 0.000 0.440 112 S N 2.621 118.396 115.700 0.126 0.000 2.537 112 S HA 0.433 4.903 4.470 -0.000 0.000 0.270 112 S C 0.555 175.146 174.600 -0.014 0.000 1.142 112 S CA 0.075 58.325 58.200 0.084 0.000 0.870 112 S CB 2.214 65.545 63.200 0.219 0.000 1.112 112 S HN 0.836 nan 8.310 nan 0.000 0.466 113 S N 1.927 117.574 115.700 -0.088 0.000 2.679 113 S HA 0.534 5.003 4.470 -0.000 0.000 0.233 113 S C 0.546 175.014 174.600 -0.219 0.000 0.951 113 S CA -0.087 58.044 58.200 -0.115 0.000 0.973 113 S CB -0.152 62.999 63.200 -0.081 0.000 0.778 113 S HN 0.961 nan 8.310 nan 0.000 0.477 114 A N 1.321 123.882 122.820 -0.431 0.000 2.293 114 A HA 0.736 5.055 4.320 -0.000 0.000 0.302 114 A C 0.186 177.396 177.584 -0.624 0.000 1.119 114 A CA -0.594 51.031 52.037 -0.687 0.000 0.823 114 A CB 0.719 18.980 19.000 -1.231 0.000 1.097 114 A HN 0.369 nan 8.150 nan 0.000 0.491 115 S N 0.627 116.106 115.700 -0.367 0.000 2.475 115 S HA 0.511 4.981 4.470 -0.000 0.000 0.298 115 S C 0.405 175.020 174.600 0.025 0.000 1.119 115 S CA -0.101 58.027 58.200 -0.120 0.000 1.085 115 S CB 1.312 64.478 63.200 -0.057 0.000 1.028 115 S HN 1.166 nan 8.310 nan 0.000 0.489 116 T N 0.965 115.644 114.554 0.207 0.000 2.923 116 T HA 0.076 4.426 4.350 -0.000 0.000 0.309 116 T C -0.374 174.478 174.700 0.253 0.000 1.059 116 T CA 0.122 62.425 62.100 0.338 0.000 1.133 116 T CB -0.133 68.879 68.868 0.239 0.000 1.053 116 T HN 0.738 nan 8.240 nan 0.000 0.530 117 K N 2.318 122.930 120.400 0.353 0.000 2.557 117 K HA 0.526 4.846 4.320 -0.000 0.000 0.257 117 K C 0.251 177.052 176.600 0.336 0.000 0.933 117 K CA -0.643 55.803 56.287 0.265 0.000 0.820 117 K CB 1.459 34.066 32.500 0.179 0.000 1.330 117 K HN 0.927 nan 8.250 nan 0.000 0.432 118 G N 2.888 111.844 108.800 0.259 0.000 2.667 118 G HA2 0.361 4.321 3.960 -0.000 0.000 0.250 118 G HA3 0.361 4.321 3.960 -0.000 0.000 0.250 118 G C -2.478 172.487 174.900 0.109 0.000 1.212 118 G CA -0.839 44.402 45.100 0.235 0.000 0.874 118 G HN 0.460 nan 8.290 nan 0.000 0.561 119 P HA 0.361 nan 4.420 nan 0.000 0.290 119 P C -0.751 176.517 177.300 -0.054 0.000 1.283 119 P CA -0.609 62.492 63.100 0.000 0.000 0.869 119 P CB 2.029 33.643 31.700 -0.143 0.000 1.100 120 S N 0.447 116.107 115.700 -0.066 0.000 2.525 120 S HA 0.395 4.864 4.470 -0.000 0.000 0.278 120 S C -0.021 174.383 174.600 -0.326 0.000 1.234 120 S CA -0.509 57.547 58.200 -0.241 0.000 1.058 120 S CB 0.512 63.549 63.200 -0.272 0.000 0.983 120 S HN 0.207 nan 8.310 nan 0.000 0.495 121 V N 4.624 124.275 119.914 -0.439 0.000 2.325 121 V HA 0.416 4.535 4.120 -0.000 0.000 0.280 121 V C -0.954 174.922 176.094 -0.364 0.000 1.016 121 V CA -0.567 61.552 62.300 -0.301 0.000 0.818 121 V CB -0.155 31.556 31.823 -0.186 0.000 1.019 121 V HN 0.708 nan 8.190 nan 0.000 0.434 122 F N 6.087 126.046 119.950 0.015 0.000 2.399 122 F HA 0.618 5.145 4.527 -0.000 0.000 0.328 122 F C -1.883 173.935 175.800 0.030 0.000 1.084 122 F CA -2.693 55.320 58.000 0.022 0.000 1.053 122 F CB 1.209 40.224 39.000 0.025 0.000 1.209 122 F HN 0.260 nan 8.300 nan 0.000 0.502 123 P HA 0.261 nan 4.420 nan 0.000 0.292 123 P C -0.934 176.455 177.300 0.147 0.000 1.287 123 P CA -0.165 63.030 63.100 0.158 0.000 0.800 123 P CB 1.190 32.967 31.700 0.128 0.000 0.945 124 L N 2.816 124.125 121.223 0.143 0.000 2.417 124 L HA 0.468 4.808 4.340 -0.000 0.000 0.258 124 L C 0.827 177.751 176.870 0.091 0.000 1.088 124 L CA -0.652 54.255 54.840 0.111 0.000 0.975 124 L CB 0.507 42.637 42.059 0.120 0.000 1.341 124 L HN 0.368 nan 8.230 nan 0.000 0.431 125 A N 3.772 126.633 122.820 0.069 0.000 2.302 125 A HA 0.755 5.074 4.320 -0.000 0.000 0.285 125 A C -1.801 175.794 177.584 0.018 0.000 1.105 125 A CA -1.003 51.061 52.037 0.044 0.000 0.816 125 A CB 0.008 19.036 19.000 0.046 0.000 1.067 125 A HN 0.422 nan 8.150 nan 0.000 0.489 135 T N -2.239 112.305 114.554 -0.018 0.000 2.883 135 T HA 0.896 5.246 4.350 -0.000 0.000 0.296 135 T C -0.564 174.116 174.700 -0.034 0.000 1.117 135 T CA -0.287 61.797 62.100 -0.026 0.000 1.006 135 T CB 2.626 71.478 68.868 -0.026 0.000 1.191 135 T HN 1.405 nan 8.240 nan 0.000 0.508 136 A N 0.453 123.242 122.820 -0.052 0.000 2.515 136 A HA 0.950 5.270 4.320 -0.000 0.000 0.298 136 A C -0.605 176.925 177.584 -0.090 0.000 1.059 136 A CA -0.753 51.247 52.037 -0.062 0.000 0.698 136 A CB 1.425 20.385 19.000 -0.066 0.000 1.289 136 A HN 1.653 nan 8.150 nan 0.000 0.404 137 A N 0.979 123.756 122.820 -0.072 0.000 2.342 137 A HA 0.857 5.176 4.320 -0.000 0.000 0.323 137 A C -0.768 176.772 177.584 -0.073 0.000 1.125 137 A CA -0.430 51.561 52.037 -0.077 0.000 0.785 137 A CB 0.570 19.557 19.000 -0.022 0.000 1.221 137 A HN 2.064 nan 8.150 nan 0.000 0.463 138 L N -0.474 120.686 121.223 -0.106 0.000 2.469 138 L HA 1.073 5.413 4.340 -0.000 0.000 0.256 138 L C -0.003 176.899 176.870 0.053 0.000 1.006 138 L CA 0.065 54.881 54.840 -0.041 0.000 0.832 138 L CB 1.379 43.375 42.059 -0.104 0.000 1.421 138 L HN 1.375 nan 8.230 nan 0.000 0.410 139 G N -1.050 107.897 108.800 0.245 0.000 2.435 139 G HA2 0.548 4.508 3.960 -0.000 0.000 0.296 139 G HA3 0.548 4.508 3.960 -0.000 0.000 0.296 139 G C -1.699 173.430 174.900 0.381 0.000 1.240 139 G CA -0.129 45.283 45.100 0.520 0.000 0.872 139 G HN 0.871 nan 8.290 nan 0.000 0.480 140 c N -0.851 117.930 118.600 0.303 0.000 2.595 140 c HA 0.804 5.374 4.570 -0.000 0.000 0.338 140 c C -0.403 173.776 174.090 0.149 0.000 1.219 140 c CA -0.457 55.958 56.329 0.143 0.000 1.811 140 c CB 1.191 43.695 42.510 -0.011 0.000 2.313 140 c HN 0.721 nan 8.230 nan 0.000 0.499 141 L N 2.385 123.692 121.223 0.140 0.000 2.408 141 L HA 0.500 4.840 4.340 -0.000 0.000 0.257 141 L C -0.601 176.354 176.870 0.142 0.000 1.053 141 L CA 0.149 55.088 54.840 0.165 0.000 0.922 141 L CB 0.521 42.712 42.059 0.221 0.000 1.261 141 L HN 0.528 nan 8.230 nan 0.000 0.458 142 V N 5.237 125.205 119.914 0.090 0.000 2.397 142 V HA 0.266 4.386 4.120 -0.000 0.000 0.262 142 V C 0.390 176.583 176.094 0.165 0.000 1.047 142 V CA -0.124 62.205 62.300 0.048 0.000 1.003 142 V CB -0.074 31.716 31.823 -0.054 0.000 1.037 142 V HN 0.790 nan 8.190 nan 0.000 0.480 143 K N 3.014 123.523 120.400 0.182 0.000 2.395 143 K HA 0.588 4.908 4.320 -0.000 0.000 0.247 143 K C -0.976 175.761 176.600 0.229 0.000 0.973 143 K CA -0.865 55.564 56.287 0.236 0.000 0.828 143 K CB 1.894 34.527 32.500 0.222 0.000 1.272 143 K HN 0.326 nan 8.250 nan 0.000 0.439 144 D N 1.286 121.798 120.400 0.187 0.000 3.357 144 D HA -0.186 4.454 4.640 -0.000 0.000 0.238 144 D C -1.362 175.058 176.300 0.200 0.000 1.126 144 D CA 1.574 55.651 54.000 0.127 0.000 0.984 144 D CB -1.178 39.685 40.800 0.107 0.000 0.925 144 D HN 0.631 nan 8.370 nan 0.000 0.414 145 Y N -0.955 119.392 120.300 0.078 0.000 2.655 145 Y HA 0.811 5.361 4.550 -0.000 0.000 0.336 145 Y C -1.519 174.541 175.900 0.268 0.000 1.154 145 Y CA -1.668 56.458 58.100 0.043 0.000 1.055 145 Y CB 1.636 39.955 38.460 -0.235 0.000 1.295 145 Y HN 0.045 nan 8.280 nan 0.000 0.465 146 F N 2.825 122.891 119.950 0.194 0.000 2.680 146 F HA 0.585 5.111 4.527 -0.000 0.000 0.315 146 F C -3.028 172.985 175.800 0.354 0.000 1.099 146 F CA -1.479 56.665 58.000 0.239 0.000 1.033 146 F CB 2.141 41.222 39.000 0.136 0.000 1.285 146 F HN 0.468 nan 8.300 nan 0.000 0.457 147 P HA 0.283 nan 4.420 nan 0.000 0.341 147 P C -1.043 176.157 177.300 -0.166 0.000 1.297 147 P CA -0.160 62.529 63.100 -0.685 0.000 0.761 147 P CB 1.087 32.293 31.700 -0.824 0.000 1.574 148 E N -0.097 119.858 120.200 -0.408 0.000 2.374 148 E HA 0.313 4.663 4.350 -0.000 0.000 0.260 148 E C -1.824 174.743 176.600 -0.056 0.000 1.101 148 E CA -1.005 55.265 56.400 -0.217 0.000 0.907 148 E CB -0.336 29.116 29.700 -0.414 0.000 1.014 148 E HN 0.423 nan 8.360 nan 0.000 0.427 149 P HA 0.411 nan 4.420 nan 0.000 0.295 149 P C -1.326 176.012 177.300 0.062 0.000 1.303 149 P CA -0.761 62.355 63.100 0.027 0.000 0.907 149 P CB 1.405 33.099 31.700 -0.010 0.000 1.322 150 V N -0.312 119.565 119.914 -0.061 0.000 2.686 150 V HA 0.588 4.708 4.120 -0.000 0.000 0.306 150 V C -0.508 175.511 176.094 -0.125 0.000 1.065 150 V CA -0.281 61.918 62.300 -0.168 0.000 0.894 150 V CB 1.684 33.152 31.823 -0.592 0.000 1.004 150 V HN 0.936 nan 8.190 nan 0.000 0.424 151 T N 3.754 118.252 114.554 -0.092 0.000 2.943 151 T HA 0.859 5.209 4.350 -0.000 0.000 0.284 151 T C -0.674 173.970 174.700 -0.093 0.000 1.015 151 T CA -0.639 61.418 62.100 -0.072 0.000 1.042 151 T CB 1.750 70.588 68.868 -0.049 0.000 1.055 151 T HN 0.780 nan 8.240 nan 0.000 0.500 152 V N 1.674 121.544 119.914 -0.074 0.000 2.888 152 V HA 0.806 4.925 4.120 -0.000 0.000 0.309 152 V C -0.203 175.848 176.094 -0.072 0.000 1.114 152 V CA -0.709 61.528 62.300 -0.105 0.000 0.940 152 V CB 1.993 33.769 31.823 -0.078 0.000 1.021 152 V HN 1.409 nan 8.190 nan 0.000 0.426 153 S N 1.529 117.131 115.700 -0.163 0.000 2.776 153 S HA 0.866 5.336 4.470 -0.000 0.000 0.292 153 S C -2.180 172.276 174.600 -0.240 0.000 1.187 153 S CA -0.844 57.325 58.200 -0.052 0.000 0.834 153 S CB 1.988 65.178 63.200 -0.016 0.000 1.199 153 S HN 0.567 nan 8.310 nan 0.000 0.514 154 W N 0.516 121.825 121.300 0.016 0.000 3.097 154 W HA 0.555 5.215 4.660 -0.001 0.000 0.335 154 W C -0.499 176.021 176.519 0.003 0.000 1.114 154 W CA -0.284 57.077 57.345 0.028 0.000 1.231 154 W CB 0.983 30.480 29.460 0.062 0.000 1.388 154 W HN 0.847 nan 8.180 nan 0.000 0.485 155 N N 1.494 120.305 118.700 0.185 0.000 2.721 155 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 155 N C -0.090 175.449 175.510 0.049 0.000 1.072 155 N CA 1.714 54.816 53.050 0.086 0.000 0.710 155 N CB -1.661 36.863 38.487 0.062 0.000 0.993 155 N HN 0.491 nan 8.380 nan 0.000 0.547 156 S N -2.498 113.220 115.700 0.030 0.000 3.791 156 S HA -0.028 4.442 4.470 -0.000 0.000 0.393 156 S C 1.398 176.015 174.600 0.028 0.000 0.936 156 S CA 1.475 59.683 58.200 0.012 0.000 1.234 156 S CB -1.569 61.632 63.200 0.002 0.000 0.891 156 S HN 1.606 nan 8.310 nan 0.000 0.519 157 G N -0.034 108.796 108.800 0.051 0.000 2.257 157 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.267 157 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.267 157 G C 1.130 176.065 174.900 0.059 0.000 0.984 157 G CA 1.196 46.330 45.100 0.057 0.000 0.626 157 G HN 1.796 nan 8.290 nan 0.000 0.540 158 A N -0.413 122.439 122.820 0.054 0.000 1.851 158 A HA 0.362 4.681 4.320 -0.000 0.000 0.216 158 A C 1.452 179.065 177.584 0.047 0.000 1.195 158 A CA 1.760 53.820 52.037 0.038 0.000 0.622 158 A CB -0.198 18.815 19.000 0.022 0.000 0.831 158 A HN 1.396 nan 8.150 nan 0.000 0.444 159 L N 1.021 122.293 121.223 0.081 0.000 2.313 159 L HA 0.393 4.733 4.340 -0.000 0.000 0.282 159 L C 0.974 177.901 176.870 0.095 0.000 1.092 159 L CA 1.312 56.196 54.840 0.073 0.000 0.831 159 L CB 1.085 43.194 42.059 0.083 0.000 1.159 159 L HN 0.398 nan 8.230 nan 0.000 0.442 160 T N -1.432 113.149 114.554 0.045 0.000 2.993 160 T HA 0.145 4.495 4.350 -0.000 0.000 0.260 160 T C 0.527 175.231 174.700 0.007 0.000 0.939 160 T CA 0.349 62.475 62.100 0.044 0.000 0.886 160 T CB -0.279 68.615 68.868 0.044 0.000 1.209 160 T HN 0.603 nan 8.240 nan 0.000 0.518 161 S N 1.236 116.931 115.700 -0.008 0.000 2.510 161 S HA 0.496 4.965 4.470 -0.000 0.000 0.279 161 S C 1.588 176.161 174.600 -0.044 0.000 1.284 161 S CA 0.278 58.467 58.200 -0.019 0.000 1.059 161 S CB 0.207 63.399 63.200 -0.013 0.000 0.901 161 S HN 1.553 nan 8.310 nan 0.000 0.491 162 G N 1.703 110.479 108.800 -0.040 0.000 2.168 162 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.263 162 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.263 162 G C 0.028 174.884 174.900 -0.073 0.000 0.977 162 G CA 0.098 45.165 45.100 -0.056 0.000 0.659 162 G HN 1.172 nan 8.290 nan 0.000 0.533 163 V N 0.542 120.421 119.914 -0.059 0.000 2.432 163 V HA 0.605 4.725 4.120 -0.000 0.000 0.275 163 V C 0.158 176.279 176.094 0.045 0.000 1.043 163 V CA -0.231 62.041 62.300 -0.047 0.000 0.925 163 V CB 1.546 33.358 31.823 -0.019 0.000 0.985 163 V HN 0.503 nan 8.190 nan 0.000 0.466 164 H N 2.209 121.228 119.070 -0.086 0.000 3.108 164 H HA 0.433 4.988 4.556 -0.000 0.000 0.329 164 H C -0.418 174.781 175.328 -0.214 0.000 0.978 164 H CA -0.228 55.703 56.048 -0.195 0.000 1.413 164 H CB 1.291 30.845 29.762 -0.347 0.000 1.670 164 H HN 0.630 nan 8.280 nan 0.000 0.512 165 T N 6.241 120.501 114.554 -0.492 0.000 2.749 165 T HA 0.192 4.541 4.350 -0.000 0.000 0.295 165 T C 0.044 174.423 174.700 -0.534 0.000 0.936 165 T CA -0.110 61.804 62.100 -0.311 0.000 1.060 165 T CB -0.228 68.569 68.868 -0.119 0.000 0.904 165 T HN 0.300 nan 8.240 nan 0.000 0.500 166 F N 3.664 123.511 119.950 -0.172 0.000 2.380 166 F HA 0.358 4.885 4.527 -0.000 0.000 0.325 166 F C -1.455 174.339 175.800 -0.010 0.000 1.136 166 F CA -2.145 55.810 58.000 -0.076 0.000 1.171 166 F CB 0.192 39.232 39.000 0.067 0.000 1.230 166 F HN 0.371 nan 8.300 nan 0.000 0.554 167 P HA 0.156 nan 4.420 nan 0.000 0.270 167 P C -1.373 176.047 177.300 0.200 0.000 1.223 167 P CA -0.328 62.886 63.100 0.191 0.000 0.785 167 P CB 0.472 32.289 31.700 0.196 0.000 0.923 168 A N 2.121 125.046 122.820 0.175 0.000 2.274 168 A HA 0.428 4.748 4.320 -0.000 0.000 0.309 168 A C -0.069 177.640 177.584 0.208 0.000 1.226 168 A CA -0.513 51.651 52.037 0.212 0.000 0.853 168 A CB 0.283 19.422 19.000 0.231 0.000 1.146 168 A HN 0.436 nan 8.150 nan 0.000 0.518 169 V N 3.209 123.230 119.914 0.178 0.000 3.036 169 V HA 0.509 4.628 4.120 -0.000 0.000 0.308 169 V C -0.452 175.706 176.094 0.107 0.000 1.070 169 V CA -0.583 61.793 62.300 0.127 0.000 1.056 169 V CB 1.521 33.388 31.823 0.074 0.000 1.084 169 V HN 0.845 nan 8.190 nan 0.000 0.471 170 L N 4.589 125.827 121.223 0.026 0.000 2.305 170 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 170 L C 0.177 176.977 176.870 -0.117 0.000 1.013 170 L CA 0.127 54.890 54.840 -0.128 0.000 0.819 170 L CB 1.355 43.337 42.059 -0.128 0.000 1.227 170 L HN 0.686 nan 8.230 nan 0.000 0.417 171 Q N 1.554 121.259 119.800 -0.158 0.000 2.584 171 Q HA 0.068 4.408 4.340 -0.000 0.000 0.218 171 Q C 0.869 176.809 176.000 -0.100 0.000 1.079 171 Q CA 0.218 55.960 55.803 -0.102 0.000 1.008 171 Q CB 0.767 29.449 28.738 -0.094 0.000 1.267 171 Q HN 0.740 nan 8.270 nan 0.000 0.586 172 S N -0.303 115.356 115.700 -0.069 0.000 2.562 172 S HA -0.058 4.411 4.470 -0.000 0.000 0.221 172 S C 1.383 175.941 174.600 -0.070 0.000 0.975 172 S CA 0.888 59.052 58.200 -0.060 0.000 0.918 172 S CB 0.080 63.256 63.200 -0.041 0.000 0.772 172 S HN 0.587 nan 8.310 nan 0.000 0.531 173 S N -0.606 115.043 115.700 -0.084 0.000 2.517 173 S HA 0.427 4.897 4.470 -0.000 0.000 0.214 173 S C 1.442 175.966 174.600 -0.125 0.000 0.991 173 S CA 0.630 58.776 58.200 -0.089 0.000 0.906 173 S CB 0.158 63.314 63.200 -0.074 0.000 0.789 173 S HN 0.995 nan 8.310 nan 0.000 0.513 174 G N 0.766 109.472 108.800 -0.157 0.000 2.148 174 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.203 174 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.203 174 G C -0.224 174.537 174.900 -0.232 0.000 0.993 174 G CA -0.023 44.962 45.100 -0.191 0.000 0.661 174 G HN 0.476 nan 8.290 nan 0.000 0.518 175 L N -0.107 120.967 121.223 -0.249 0.000 2.334 175 L HA 0.721 5.061 4.340 -0.000 0.000 0.272 175 L C 0.340 176.943 176.870 -0.445 0.000 1.020 175 L CA -1.484 53.213 54.840 -0.237 0.000 0.812 175 L CB 1.123 43.126 42.059 -0.093 0.000 1.264 175 L HN 0.091 nan 8.230 nan 0.000 0.439 176 Y N -0.199 119.850 120.300 -0.419 0.000 2.403 176 Y HA 0.547 5.097 4.550 -0.000 0.000 0.323 176 Y C 0.345 176.034 175.900 -0.353 0.000 1.226 176 Y CA -0.374 57.405 58.100 -0.536 0.000 1.235 176 Y CB 1.924 39.826 38.460 -0.930 0.000 1.248 176 Y HN 0.474 nan 8.280 nan 0.000 0.489 177 S N 1.362 117.153 115.700 0.152 0.000 2.570 177 S HA 0.820 5.290 4.470 -0.000 0.000 0.270 177 S C -1.559 173.210 174.600 0.283 0.000 1.149 177 S CA -0.805 57.565 58.200 0.284 0.000 0.837 177 S CB 2.101 65.396 63.200 0.159 0.000 1.124 177 S HN 0.569 nan 8.310 nan 0.000 0.465 178 L N -1.669 119.704 121.223 0.250 0.000 2.910 178 L HA 0.988 5.328 4.340 -0.000 0.000 0.271 178 L C -0.943 176.029 176.870 0.171 0.000 1.056 178 L CA -0.639 54.321 54.840 0.201 0.000 1.006 178 L CB 0.780 42.972 42.059 0.222 0.000 1.589 178 L HN 0.580 nan 8.230 nan 0.000 0.365 179 S N -1.035 114.797 115.700 0.220 0.000 2.570 179 S HA 0.785 5.255 4.470 -0.000 0.000 0.270 179 S C -1.305 173.527 174.600 0.388 0.000 1.149 179 S CA -0.409 57.943 58.200 0.255 0.000 0.837 179 S CB 1.684 64.986 63.200 0.170 0.000 1.124 179 S HN 0.877 nan 8.310 nan 0.000 0.465 180 S N 1.736 117.660 115.700 0.373 0.000 2.620 180 S HA 0.520 4.990 4.470 -0.000 0.000 0.244 180 S C -0.929 173.961 174.600 0.483 0.000 1.192 180 S CA -0.434 58.009 58.200 0.405 0.000 1.148 180 S CB 0.012 63.433 63.200 0.368 0.000 1.106 180 S HN 0.481 nan 8.310 nan 0.000 0.474 181 V N 3.904 124.052 119.914 0.389 0.000 2.644 181 V HA 0.657 4.777 4.120 -0.000 0.000 0.295 181 V C 0.163 176.266 176.094 0.014 0.000 1.053 181 V CA -0.621 61.824 62.300 0.243 0.000 0.987 181 V CB 1.627 33.633 31.823 0.306 0.000 1.006 181 V HN 0.632 nan 8.190 nan 0.000 0.472 182 V N 4.307 124.102 119.914 -0.198 0.000 2.501 182 V HA 0.399 4.519 4.120 -0.000 0.000 0.277 182 V C 0.191 176.120 176.094 -0.274 0.000 1.004 182 V CA -0.123 61.955 62.300 -0.370 0.000 0.862 182 V CB 1.787 33.080 31.823 -0.883 0.000 1.035 182 V HN 1.116 nan 8.190 nan 0.000 0.448 183 T N 4.362 118.824 114.554 -0.152 0.000 2.870 183 T HA 0.616 4.965 4.350 -0.000 0.000 0.300 183 T C -0.148 174.483 174.700 -0.116 0.000 0.989 183 T CA 0.208 62.238 62.100 -0.118 0.000 1.139 183 T CB 1.074 69.903 68.868 -0.064 0.000 0.920 183 T HN 1.599 nan 8.240 nan 0.000 0.537 184 V N -0.199 119.642 119.914 -0.122 0.000 3.087 184 V HA 0.730 4.850 4.120 -0.000 0.000 0.306 184 V C -2.952 173.113 176.094 -0.049 0.000 1.187 184 V CA -3.031 59.228 62.300 -0.068 0.000 0.999 184 V CB 1.810 33.596 31.823 -0.061 0.000 1.049 184 V HN 0.736 nan 8.190 nan 0.000 0.431 185 P HA 0.067 nan 4.420 nan 0.000 0.260 185 P C 0.806 178.102 177.300 -0.005 0.000 1.185 185 P CA 0.582 63.680 63.100 -0.003 0.000 0.763 185 P CB 0.930 32.639 31.700 0.015 0.000 0.776 186 S N 1.122 116.813 115.700 -0.016 0.000 2.727 186 S HA -0.052 4.418 4.470 -0.000 0.000 0.226 186 S C 1.309 175.909 174.600 -0.000 0.000 0.963 186 S CA 0.580 58.769 58.200 -0.017 0.000 0.950 186 S CB -0.827 62.360 63.200 -0.021 0.000 0.779 186 S HN 0.530 nan 8.310 nan 0.000 0.532 187 S N 0.863 116.569 115.700 0.009 0.000 2.505 187 S HA 0.101 4.571 4.470 -0.000 0.000 0.216 187 S C 1.437 176.053 174.600 0.028 0.000 1.018 187 S CA 0.194 58.403 58.200 0.015 0.000 0.911 187 S CB -0.349 62.858 63.200 0.012 0.000 0.818 187 S HN 0.597 nan 8.310 nan 0.000 0.497 188 S N 0.889 116.613 115.700 0.041 0.000 2.597 188 S HA 0.423 4.893 4.470 -0.000 0.000 0.224 188 S C 0.068 174.727 174.600 0.097 0.000 0.955 188 S CA -0.588 57.649 58.200 0.063 0.000 0.933 188 S CB -0.532 62.711 63.200 0.071 0.000 0.788 188 S HN 0.244 nan 8.310 nan 0.000 0.488 189 L N 1.948 123.218 121.223 0.079 0.000 2.395 189 L HA 0.629 4.969 4.340 -0.000 0.000 0.269 189 L C 1.492 178.409 176.870 0.078 0.000 1.133 189 L CA 1.480 56.377 54.840 0.094 0.000 0.812 189 L CB 0.173 42.256 42.059 0.040 0.000 1.125 189 L HN 0.436 nan 8.230 nan 0.000 0.452 190 G N 0.724 109.580 108.800 0.092 0.000 2.159 190 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.256 190 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.256 190 G C 0.611 175.546 174.900 0.058 0.000 0.977 190 G CA 0.745 45.886 45.100 0.067 0.000 0.652 190 G HN 0.873 nan 8.290 nan 0.000 0.531 191 T N -3.716 110.878 114.554 0.067 0.000 3.130 191 T HA 0.517 4.867 4.350 -0.000 0.000 0.288 191 T C 0.327 175.048 174.700 0.034 0.000 0.936 191 T CA 0.635 62.761 62.100 0.044 0.000 0.897 191 T CB 0.655 69.543 68.868 0.035 0.000 1.178 191 T HN 0.514 nan 8.240 nan 0.000 0.543 192 Q N 1.785 121.619 119.800 0.057 0.000 2.345 192 Q HA 0.552 4.892 4.340 -0.000 0.000 0.275 192 Q C -1.241 174.761 176.000 0.003 0.000 1.063 192 Q CA -0.893 54.899 55.803 -0.018 0.000 0.819 192 Q CB 2.418 31.104 28.738 -0.087 0.000 1.356 192 Q HN 0.414 nan 8.270 nan 0.000 0.418 193 T N -1.365 113.139 114.554 -0.084 0.000 2.829 193 T HA 0.582 4.932 4.350 -0.000 0.000 0.282 193 T C -0.845 173.794 174.700 -0.101 0.000 0.990 193 T CA -0.433 61.674 62.100 0.011 0.000 1.028 193 T CB 0.460 69.344 68.868 0.027 0.000 0.951 193 T HN 0.396 nan 8.240 nan 0.000 0.460 194 Y N 2.216 122.605 120.300 0.148 0.000 2.388 194 Y HA 0.537 5.087 4.550 -0.000 0.000 0.328 194 Y C 0.061 176.158 175.900 0.328 0.000 0.963 194 Y CA -1.163 57.104 58.100 0.278 0.000 1.240 194 Y CB 1.035 39.654 38.460 0.266 0.000 1.118 194 Y HN 0.556 nan 8.280 nan 0.000 0.484 195 I N 3.260 124.050 120.570 0.367 0.000 2.378 195 I HA 0.240 4.409 4.170 -0.000 0.000 0.291 195 I C -0.487 175.523 176.117 -0.179 0.000 0.992 195 I CA -0.756 60.610 61.300 0.109 0.000 1.154 195 I CB 1.369 39.391 38.000 0.037 0.000 1.315 195 I HN 0.582 nan 8.210 nan 0.000 0.448 196 c N 6.570 124.891 118.600 -0.465 0.000 2.227 196 c HA 0.341 4.911 4.570 -0.000 0.000 0.333 196 c C 0.214 174.009 174.090 -0.491 0.000 1.145 196 c CA -0.656 55.126 56.329 -0.911 0.000 1.643 196 c CB -1.568 40.437 42.510 -0.841 0.000 2.185 196 c HN 0.761 nan 8.230 nan 0.000 0.497 197 N N 4.429 122.863 118.700 -0.443 0.000 2.469 197 N HA 0.413 5.153 4.740 -0.000 0.000 0.239 197 N C -0.612 174.762 175.510 -0.226 0.000 1.053 197 N CA -0.404 52.496 53.050 -0.250 0.000 0.937 197 N CB 1.216 39.604 38.487 -0.164 0.000 1.163 197 N HN 0.495 nan 8.380 nan 0.000 0.509 198 V N 2.063 121.862 119.914 -0.190 0.000 2.716 198 V HA 0.412 4.532 4.120 -0.000 0.000 0.304 198 V C 0.088 176.115 176.094 -0.113 0.000 1.053 198 V CA -0.707 61.495 62.300 -0.162 0.000 0.984 198 V CB 1.629 33.350 31.823 -0.170 0.000 1.021 198 V HN 0.676 nan 8.190 nan 0.000 0.467 199 N N 1.647 120.289 118.700 -0.096 0.000 2.594 199 N HA 0.164 4.904 4.740 -0.000 0.000 0.280 199 N C -1.148 174.354 175.510 -0.015 0.000 1.156 199 N CA -0.420 52.598 53.050 -0.055 0.000 0.831 199 N CB 0.948 39.403 38.487 -0.054 0.000 1.379 199 N HN 0.915 nan 8.380 nan 0.000 0.536 200 H N 2.840 121.836 119.070 -0.123 0.000 2.640 200 H HA 0.162 4.718 4.556 -0.000 0.000 0.297 200 H C 0.647 175.939 175.328 -0.060 0.000 1.073 200 H CA -0.102 55.878 56.048 -0.114 0.000 1.305 200 H CB 1.290 30.982 29.762 -0.117 0.000 1.404 200 H HN 0.489 nan 8.280 nan 0.000 0.459 201 K N 4.553 124.831 120.400 -0.204 0.000 2.137 201 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 201 K C -1.102 175.323 176.600 -0.292 0.000 1.052 201 K CA 0.151 56.319 56.287 -0.198 0.000 0.961 201 K CB -0.255 32.181 32.500 -0.107 0.000 0.741 201 K HN 0.467 nan 8.250 nan 0.000 0.452 202 P HA -0.053 nan 4.420 nan 0.000 0.236 202 P C 0.349 177.459 177.300 -0.316 0.000 1.172 202 P CA 1.011 63.913 63.100 -0.331 0.000 0.759 202 P CB 0.280 31.819 31.700 -0.268 0.000 0.843 203 S N -1.869 113.575 115.700 -0.427 0.000 2.728 203 S HA 0.125 4.595 4.470 -0.000 0.000 0.257 203 S C 0.352 174.894 174.600 -0.098 0.000 1.060 203 S CA -0.181 57.917 58.200 -0.170 0.000 1.126 203 S CB -0.904 62.285 63.200 -0.017 0.000 1.099 203 S HN 0.002 nan 8.310 nan 0.000 0.617 204 N N 1.354 119.975 118.700 -0.132 0.000 2.735 204 N HA -0.121 4.619 4.740 -0.000 0.000 0.248 204 N C -0.912 174.575 175.510 -0.039 0.000 1.083 204 N CA 1.110 54.117 53.050 -0.072 0.000 0.703 204 N CB -1.503 36.953 38.487 -0.051 0.000 1.005 204 N HN 0.305 nan 8.380 nan 0.000 0.550 205 T N 0.472 115.013 114.554 -0.021 0.000 2.867 205 T HA 0.520 4.869 4.350 -0.000 0.000 0.282 205 T C 0.204 174.897 174.700 -0.012 0.000 1.000 205 T CA -0.457 61.645 62.100 0.004 0.000 1.042 205 T CB 1.928 70.826 68.868 0.050 0.000 0.973 205 T HN 0.049 nan 8.240 nan 0.000 0.465 206 K N 2.134 122.517 120.400 -0.027 0.000 2.740 206 K HA 0.462 4.782 4.320 -0.000 0.000 0.246 206 K C -1.309 175.258 176.600 -0.056 0.000 1.021 206 K CA -0.515 55.745 56.287 -0.045 0.000 1.021 206 K CB 1.690 34.164 32.500 -0.043 0.000 1.233 206 K HN 0.306 nan 8.250 nan 0.000 0.497 207 V N 1.838 121.708 119.914 -0.074 0.000 2.539 207 V HA 0.310 4.430 4.120 -0.000 0.000 0.292 207 V C -0.314 175.719 176.094 -0.101 0.000 1.045 207 V CA -0.562 61.687 62.300 -0.085 0.000 0.945 207 V CB 1.596 33.358 31.823 -0.102 0.000 0.993 207 V HN 0.589 nan 8.190 nan 0.000 0.464 208 D N 3.549 123.897 120.400 -0.088 0.000 2.505 208 D HA 0.410 5.049 4.640 -0.000 0.000 0.250 208 D C -0.477 175.777 176.300 -0.078 0.000 1.164 208 D CA -0.487 53.458 54.000 -0.092 0.000 0.870 208 D CB 1.699 42.459 40.800 -0.066 0.000 1.160 208 D HN 0.254 nan 8.370 nan 0.000 0.549 209 K N 1.838 122.180 120.400 -0.097 0.000 2.358 209 K HA 0.365 4.685 4.320 -0.000 0.000 0.260 209 K C -0.135 176.454 176.600 -0.018 0.000 0.956 209 K CA -0.635 55.619 56.287 -0.056 0.000 0.834 209 K CB 2.719 35.181 32.500 -0.065 0.000 1.102 209 K HN 0.297 nan 8.250 nan 0.000 0.431 210 R N 2.109 122.628 120.500 0.031 0.000 2.349 210 R HA 0.353 4.693 4.340 -0.000 0.000 0.299 210 R C -0.733 175.640 176.300 0.122 0.000 1.027 210 R CA -0.480 55.675 56.100 0.092 0.000 0.958 210 R CB 0.875 31.225 30.300 0.083 0.000 1.047 210 R HN 0.207 nan 8.270 nan 0.000 0.468 211 V N 5.031 125.062 119.914 0.194 0.000 2.384 211 V HA 0.291 4.410 4.120 -0.000 0.000 0.287 211 V C -0.396 175.787 176.094 0.148 0.000 1.020 211 V CA -0.530 61.875 62.300 0.174 0.000 0.850 211 V CB 1.294 33.251 31.823 0.225 0.000 0.987 211 V HN 0.903 nan 8.190 nan 0.000 0.436 212 E N 4.805 125.066 120.200 0.102 0.000 2.343 212 E HA 0.739 5.089 4.350 -0.000 0.000 0.270 212 E C -2.867 173.764 176.600 0.052 0.000 0.895 212 E CA -2.079 54.370 56.400 0.081 0.000 0.767 212 E CB 1.532 31.280 29.700 0.079 0.000 1.248 212 E HN 0.387 nan 8.360 nan 0.000 0.440 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.114 63.100 0.023 0.000 0.800 213 P CB 0.000 31.711 31.700 0.019 0.000 0.726