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 3kym_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS IYPMFWVRQA PGKGLEWVSW DATA SEQUENCE IGPSGGITKY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TATYYcAREG DATA SEQUENCE HNDWYFDLWG RGTLVTVSSA STKGPSVFPL APCSRSTSES TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSNFGTQTY DATA SEQUENCE TcNVDHKPSN TKVDKTVER 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.655 176.600 0.092 0.000 1.382 1 E CA 0.000 56.435 56.400 0.058 0.000 0.976 1 E CB 0.000 29.726 29.700 0.043 0.000 0.812 2 V N 4.143 124.116 119.914 0.100 0.000 2.427 2 V HA 0.568 4.689 4.120 0.001 0.000 0.286 2 V C -0.185 175.995 176.094 0.143 0.000 1.034 2 V CA -0.139 62.259 62.300 0.164 0.000 0.893 2 V CB 1.687 33.548 31.823 0.062 0.000 0.982 2 V HN 0.714 nan 8.190 nan 0.000 0.452 3 Q N 3.472 123.404 119.800 0.220 0.000 2.426 3 Q HA 0.623 4.963 4.340 0.001 0.000 0.278 3 Q C -2.136 173.960 176.000 0.160 0.000 1.007 3 Q CA -0.672 55.219 55.803 0.146 0.000 0.850 3 Q CB 2.467 31.255 28.738 0.083 0.000 1.427 3 Q HN 0.668 nan 8.270 nan 0.000 0.391 4 L N 3.856 125.145 121.223 0.109 0.000 2.372 4 L HA 0.566 4.907 4.340 0.001 0.000 0.274 4 L C -1.187 175.713 176.870 0.049 0.000 0.988 4 L CA -0.599 54.278 54.840 0.062 0.000 0.833 4 L CB 1.386 43.480 42.059 0.057 0.000 1.236 4 L HN 0.441 nan 8.230 nan 0.000 0.410 5 L N 4.297 125.527 121.223 0.012 0.000 2.319 5 L HA 0.468 4.808 4.340 0.001 0.000 0.281 5 L C -0.021 176.865 176.870 0.027 0.000 1.005 5 L CA -0.479 54.377 54.840 0.027 0.000 0.828 5 L CB 1.615 43.681 42.059 0.011 0.000 1.227 5 L HN 0.618 nan 8.230 nan 0.000 0.415 6 E N 2.546 122.788 120.200 0.069 0.000 2.232 6 E HA 0.821 5.172 4.350 0.001 0.000 0.264 6 E C -0.851 175.799 176.600 0.083 0.000 0.973 6 E CA -0.789 55.672 56.400 0.101 0.000 0.849 6 E CB 2.277 32.090 29.700 0.188 0.000 1.198 6 E HN 0.471 nan 8.360 nan 0.000 0.407 7 S N -1.361 114.391 115.700 0.087 0.000 2.578 7 S HA 0.612 5.082 4.470 0.001 0.000 0.272 7 S C 0.339 174.961 174.600 0.036 0.000 1.145 7 S CA -0.351 57.878 58.200 0.048 0.000 0.835 7 S CB 1.200 64.420 63.200 0.033 0.000 1.104 7 S HN 1.259 nan 8.310 nan 0.000 0.458 8 G N -0.240 108.563 108.800 0.006 0.000 2.184 8 G HA2 0.131 4.092 3.960 0.001 0.000 0.206 8 G HA3 0.131 4.092 3.960 0.001 0.000 0.206 8 G C 0.716 175.586 174.900 -0.050 0.000 0.995 8 G CA 0.159 45.245 45.100 -0.023 0.000 0.651 8 G HN 1.570 nan 8.290 nan 0.000 0.511 9 G N -0.512 108.269 108.800 -0.031 0.000 2.631 9 G HA2 0.757 4.718 3.960 0.001 0.000 0.271 9 G HA3 0.757 4.718 3.960 0.001 0.000 0.271 9 G C 0.828 175.709 174.900 -0.032 0.000 1.302 9 G CA 1.156 46.237 45.100 -0.032 0.000 1.002 9 G HN 1.951 nan 8.290 nan 0.000 0.519 10 G N -2.103 106.682 108.800 -0.025 0.000 2.343 10 G HA2 0.357 4.318 3.960 0.001 0.000 0.465 10 G HA3 0.357 4.318 3.960 0.001 0.000 0.465 10 G C -1.130 173.764 174.900 -0.010 0.000 1.282 10 G CA -0.237 44.847 45.100 -0.026 0.000 0.996 10 G HN 1.386 nan 8.290 nan 0.000 0.521 11 L N 0.139 121.364 121.223 0.004 0.000 2.349 11 L HA 0.739 5.080 4.340 0.001 0.000 0.275 11 L C 0.187 177.088 176.870 0.053 0.000 1.115 11 L CA -0.265 54.605 54.840 0.049 0.000 0.820 11 L CB 1.349 43.464 42.059 0.094 0.000 1.135 11 L HN 0.853 nan 8.230 nan 0.000 0.445 12 V N 4.383 124.338 119.914 0.069 0.000 2.841 12 V HA 0.403 4.524 4.120 0.001 0.000 0.310 12 V C -0.603 175.537 176.094 0.076 0.000 1.090 12 V CA -0.914 61.417 62.300 0.052 0.000 0.930 12 V CB 1.643 33.479 31.823 0.021 0.000 1.014 12 V HN 0.829 nan 8.190 nan 0.000 0.425 13 Q N 2.609 122.444 119.800 0.059 0.000 2.327 13 Q HA 0.436 4.777 4.340 0.001 0.000 0.254 13 Q C -2.649 173.376 176.000 0.040 0.000 0.952 13 Q CA -1.728 54.106 55.803 0.052 0.000 0.884 13 Q CB 0.478 29.238 28.738 0.036 0.000 1.224 13 Q HN 0.415 nan 8.270 nan 0.000 0.422 14 P HA -0.058 nan 4.420 nan 0.000 0.267 14 P C 0.725 178.040 177.300 0.026 0.000 1.201 14 P CA 1.366 64.489 63.100 0.037 0.000 0.775 14 P CB 0.240 31.959 31.700 0.031 0.000 0.854 15 G N 0.899 109.716 108.800 0.028 0.000 2.228 15 G HA2 -0.243 3.718 3.960 0.001 0.000 0.270 15 G HA3 -0.243 3.718 3.960 0.001 0.000 0.270 15 G C 0.780 175.689 174.900 0.015 0.000 0.976 15 G CA 0.353 45.465 45.100 0.020 0.000 0.636 15 G HN 0.899 nan 8.290 nan 0.000 0.542 16 G N -0.761 108.047 108.800 0.014 0.000 2.486 16 G HA2 0.558 4.519 3.960 0.001 0.000 0.272 16 G HA3 0.558 4.519 3.960 0.001 0.000 0.272 16 G C 0.048 174.943 174.900 -0.008 0.000 1.426 16 G CA 0.777 45.878 45.100 0.002 0.000 1.058 16 G HN 1.103 nan 8.290 nan 0.000 0.531 17 S N -1.552 114.130 115.700 -0.029 0.000 2.541 17 S HA 0.679 5.149 4.470 0.001 0.000 0.271 17 S C -0.988 173.555 174.600 -0.094 0.000 1.133 17 S CA -0.417 57.748 58.200 -0.059 0.000 0.876 17 S CB 1.740 64.909 63.200 -0.052 0.000 1.105 17 S HN 0.514 nan 8.310 nan 0.000 0.470 18 L N 1.331 122.461 121.223 -0.155 0.000 2.540 18 L HA 0.627 4.968 4.340 0.001 0.000 0.256 18 L C -1.141 175.575 176.870 -0.256 0.000 1.001 18 L CA -0.687 54.039 54.840 -0.191 0.000 0.843 18 L CB 2.530 44.466 42.059 -0.204 0.000 1.436 18 L HN 0.616 nan 8.230 nan 0.000 0.410 19 R N 2.051 122.422 120.500 -0.215 0.000 2.451 19 R HA 0.649 4.989 4.340 0.001 0.000 0.307 19 R C -1.704 174.494 176.300 -0.171 0.000 0.965 19 R CA -0.458 55.523 56.100 -0.198 0.000 0.865 19 R CB 1.246 31.469 30.300 -0.129 0.000 1.174 19 R HN 0.503 nan 8.270 nan 0.000 0.455 20 L N 2.184 123.245 121.223 -0.271 0.000 2.360 20 L HA 0.555 4.896 4.340 0.001 0.000 0.271 20 L C -0.236 176.676 176.870 0.071 0.000 1.057 20 L CA -0.723 53.984 54.840 -0.221 0.000 0.803 20 L CB 2.097 43.811 42.059 -0.576 0.000 1.207 20 L HN 0.623 nan 8.230 nan 0.000 0.445 21 S N 0.484 116.289 115.700 0.174 0.000 2.557 21 S HA 0.425 4.895 4.470 0.001 0.000 0.291 21 S C -1.156 173.545 174.600 0.167 0.000 1.116 21 S CA -0.562 57.736 58.200 0.162 0.000 0.992 21 S CB 1.835 65.106 63.200 0.118 0.000 1.028 21 S HN 0.672 nan 8.310 nan 0.000 0.484 22 c N 3.156 121.774 118.600 0.029 0.000 2.456 22 c HA 0.910 5.481 4.570 0.001 0.000 0.325 22 c C -0.316 173.629 174.090 -0.242 0.000 1.217 22 c CA -0.281 55.995 56.329 -0.089 0.000 1.687 22 c CB -0.053 42.307 42.510 -0.250 0.000 2.270 22 c HN 0.986 nan 8.230 nan 0.000 0.499 23 A N 4.128 126.826 122.820 -0.203 0.000 2.357 23 A HA 0.801 5.122 4.320 0.001 0.000 0.295 23 A C -0.374 177.054 177.584 -0.260 0.000 1.121 23 A CA -0.093 51.783 52.037 -0.268 0.000 0.742 23 A CB 0.794 19.690 19.000 -0.173 0.000 1.181 23 A HN 1.780 nan 8.150 nan 0.000 0.454 24 A N 2.417 124.974 122.820 -0.438 0.000 2.252 24 A HA 0.688 5.009 4.320 0.001 0.000 0.309 24 A C 0.344 177.669 177.584 -0.432 0.000 1.285 24 A CA 0.115 51.905 52.037 -0.411 0.000 0.900 24 A CB 0.159 18.771 19.000 -0.646 0.000 1.157 24 A HN 1.868 nan 8.150 nan 0.000 0.536 25 S N 2.059 117.611 115.700 -0.247 0.000 2.659 25 S HA 0.651 5.122 4.470 0.001 0.000 0.312 25 S C 0.293 174.837 174.600 -0.093 0.000 1.114 25 S CA 0.140 58.227 58.200 -0.189 0.000 1.063 25 S CB 0.843 63.986 63.200 -0.094 0.000 0.996 25 S HN 2.514 nan 8.310 nan 0.000 0.478 26 G N 2.455 111.176 108.800 -0.131 0.000 2.309 26 G HA2 0.125 4.085 3.960 0.001 0.000 0.183 26 G HA3 0.125 4.085 3.960 0.001 0.000 0.183 26 G C -0.429 174.596 174.900 0.209 0.000 1.063 26 G CA -0.106 45.018 45.100 0.041 0.000 0.768 26 G HN 2.096 nan 8.290 nan 0.000 0.490 27 F N -3.466 116.500 119.950 0.027 0.000 2.804 27 F HA 0.567 5.095 4.527 0.001 0.000 0.320 27 F C -0.118 175.755 175.800 0.121 0.000 1.135 27 F CA -0.891 57.141 58.000 0.053 0.000 0.947 27 F CB 0.223 39.209 39.000 -0.023 0.000 1.260 27 F HN 0.044 nan 8.300 nan 0.000 0.447 28 T N 3.642 118.390 114.554 0.323 0.000 3.859 28 T HA 0.030 4.381 4.350 0.001 0.000 0.251 28 T C 0.977 175.917 174.700 0.400 0.000 1.079 28 T CA 0.273 62.523 62.100 0.250 0.000 1.151 28 T CB -0.930 68.058 68.868 0.200 0.000 1.173 28 T HN 0.602 nan 8.240 nan 0.000 0.885 29 F N 2.658 122.609 119.950 0.001 0.000 2.141 29 F HA -0.276 4.252 4.527 0.001 0.000 0.300 29 F C 2.310 178.208 175.800 0.163 0.000 1.079 29 F CA 1.651 59.679 58.000 0.047 0.000 1.264 29 F CB -0.250 38.593 39.000 -0.261 0.000 1.011 29 F HN 0.423 nan 8.300 nan 0.000 0.487 30 S N 0.758 116.493 115.700 0.057 0.000 2.440 30 S HA -0.196 4.275 4.470 0.001 0.000 0.240 30 S C 1.635 176.149 174.600 -0.142 0.000 1.014 30 S CA 1.532 59.693 58.200 -0.066 0.000 0.980 30 S CB -0.875 62.333 63.200 0.013 0.000 0.775 30 S HN 0.698 nan 8.310 nan 0.000 0.499 31 I N -3.156 117.345 120.570 -0.115 0.000 3.914 31 I HA 0.401 4.571 4.170 0.001 0.000 0.333 31 I C -0.830 175.012 176.117 -0.459 0.000 1.449 31 I CA -0.559 60.578 61.300 -0.272 0.000 1.135 31 I CB -0.015 37.800 38.000 -0.307 0.000 1.073 31 I HN -0.041 nan 8.210 nan 0.000 0.401 32 Y N 1.735 121.891 120.300 -0.239 0.000 2.376 32 Y HA 0.594 5.145 4.550 0.001 0.000 0.340 32 Y C -2.551 173.145 175.900 -0.339 0.000 0.965 32 Y CA -2.809 55.151 58.100 -0.234 0.000 1.078 32 Y CB 1.621 40.002 38.460 -0.132 0.000 1.193 32 Y HN -0.072 nan 8.280 nan 0.000 0.452 33 P HA 0.178 nan 4.420 nan 0.000 0.271 33 P C -0.669 176.531 177.300 -0.168 0.000 1.216 33 P CA 0.024 62.990 63.100 -0.223 0.000 0.776 33 P CB 0.616 32.303 31.700 -0.022 0.000 0.881 34 M N 2.127 121.537 119.600 -0.317 0.000 2.602 34 M HA 0.478 4.958 4.480 0.001 0.000 0.312 34 M C -0.440 175.693 176.300 -0.279 0.000 1.181 34 M CA -0.448 54.731 55.300 -0.202 0.000 0.910 34 M CB 1.348 33.847 32.600 -0.168 0.000 1.723 34 M HN 0.222 nan 8.290 nan 0.000 0.459 35 F N -0.533 119.281 119.950 -0.228 0.000 2.572 35 F HA 0.586 5.114 4.527 0.001 0.000 0.342 35 F C -0.949 174.674 175.800 -0.294 0.000 1.064 35 F CA -0.157 57.768 58.000 -0.125 0.000 1.008 35 F CB 1.573 40.376 39.000 -0.327 0.000 1.303 35 F HN 0.466 nan 8.300 nan 0.000 0.492 36 W N 1.271 122.778 121.300 0.345 0.000 2.647 36 W HA 0.672 5.332 4.660 0.001 0.000 0.328 36 W C -1.526 175.170 176.519 0.296 0.000 1.018 36 W CA -0.598 56.900 57.345 0.255 0.000 1.245 36 W CB 1.660 31.276 29.460 0.260 0.000 1.356 36 W HN 0.081 nan 8.180 nan 0.000 0.443 37 V N 3.842 124.031 119.914 0.458 0.000 2.975 37 V HA 0.723 4.844 4.120 0.001 0.000 0.318 37 V C -0.030 176.361 176.094 0.496 0.000 1.077 37 V CA -1.127 61.434 62.300 0.434 0.000 1.000 37 V CB 1.850 33.833 31.823 0.266 0.000 1.066 37 V HN 0.580 nan 8.190 nan 0.000 0.452 38 R N 1.685 122.392 120.500 0.344 0.000 2.710 38 R HA 0.702 5.043 4.340 0.001 0.000 0.270 38 R C -1.680 174.693 176.300 0.122 0.000 1.021 38 R CA -0.866 55.262 56.100 0.047 0.000 0.889 38 R CB 2.035 32.038 30.300 -0.496 0.000 1.243 38 R HN 0.668 nan 8.270 nan 0.000 0.464 39 Q N 1.808 121.628 119.800 0.033 0.000 2.275 39 Q HA 0.489 4.829 4.340 0.001 0.000 0.258 39 Q C -1.581 174.429 176.000 0.018 0.000 0.960 39 Q CA -0.566 55.294 55.803 0.095 0.000 0.801 39 Q CB 2.359 31.233 28.738 0.226 0.000 1.302 39 Q HN 0.842 nan 8.270 nan 0.000 0.433 40 A N 5.177 128.010 122.820 0.021 0.000 2.450 40 A HA 0.449 4.770 4.320 0.001 0.000 0.255 40 A C -2.120 175.493 177.584 0.049 0.000 1.096 40 A CA -1.079 50.973 52.037 0.025 0.000 0.778 40 A CB -0.209 18.811 19.000 0.034 0.000 1.031 40 A HN 0.595 nan 8.150 nan 0.000 0.494 41 P HA -0.117 nan 4.420 nan 0.000 0.240 41 P C 0.850 178.189 177.300 0.065 0.000 1.079 41 P CA 2.232 65.372 63.100 0.067 0.000 0.839 41 P CB -0.579 31.169 31.700 0.080 0.000 0.750 42 G N 1.923 110.763 108.800 0.067 0.000 2.350 42 G HA2 -0.241 3.719 3.960 0.001 0.000 0.298 42 G HA3 -0.241 3.719 3.960 0.001 0.000 0.298 42 G C 0.032 174.966 174.900 0.057 0.000 1.037 42 G CA 0.057 45.193 45.100 0.061 0.000 1.074 42 G HN 0.532 nan 8.290 nan 0.000 0.511 43 K N -1.048 119.390 120.400 0.063 0.000 2.250 43 K HA 0.723 5.044 4.320 0.001 0.000 0.261 43 K C 0.654 177.298 176.600 0.073 0.000 1.047 43 K CA -0.248 56.075 56.287 0.061 0.000 0.884 43 K CB 0.443 32.977 32.500 0.057 0.000 1.476 43 K HN 0.565 nan 8.250 nan 0.000 0.445 44 G N 0.884 109.728 108.800 0.074 0.000 2.432 44 G HA2 0.336 4.296 3.960 0.001 0.000 0.257 44 G HA3 0.336 4.296 3.960 0.001 0.000 0.257 44 G C -0.120 174.852 174.900 0.121 0.000 1.238 44 G CA -0.483 44.670 45.100 0.088 0.000 0.838 44 G HN 0.321 nan 8.290 nan 0.000 0.547 45 L N 2.010 123.321 121.223 0.146 0.000 2.534 45 L HA 0.165 4.505 4.340 0.001 0.000 0.271 45 L C 0.820 177.831 176.870 0.235 0.000 1.178 45 L CA 0.294 55.263 54.840 0.215 0.000 0.907 45 L CB 0.275 42.480 42.059 0.243 0.000 1.164 45 L HN 0.703 nan 8.230 nan 0.000 0.482 46 E N 4.695 125.046 120.200 0.252 0.000 2.248 46 E HA 0.183 4.534 4.350 0.001 0.000 0.267 46 E C -1.298 175.513 176.600 0.352 0.000 0.877 46 E CA -1.004 55.558 56.400 0.270 0.000 0.759 46 E CB 1.361 31.165 29.700 0.174 0.000 1.182 46 E HN 0.505 nan 8.360 nan 0.000 0.418 47 W N 4.597 126.042 121.300 0.242 0.000 2.202 47 W HA 0.381 5.041 4.660 0.001 0.000 0.332 47 W C -0.743 175.971 176.519 0.326 0.000 1.263 47 W CA -0.269 57.260 57.345 0.306 0.000 1.223 47 W CB 1.136 30.795 29.460 0.332 0.000 1.128 47 W HN 0.318 nan 8.180 nan 0.000 0.573 48 V N 2.842 122.636 119.914 -0.199 0.000 2.996 48 V HA 0.204 4.325 4.120 0.001 0.000 0.235 48 V C 0.166 176.128 176.094 -0.220 0.000 1.205 48 V CA 0.838 63.027 62.300 -0.185 0.000 1.225 48 V CB 0.282 32.304 31.823 0.331 0.000 0.995 48 V HN 0.636 nan 8.190 nan 0.000 0.484 49 S N -1.733 114.116 115.700 0.248 0.000 2.547 49 S HA 0.572 5.042 4.470 0.001 0.000 0.270 49 S C -2.692 172.262 174.600 0.589 0.000 1.150 49 S CA -0.512 57.947 58.200 0.431 0.000 0.850 49 S CB 1.843 65.315 63.200 0.454 0.000 1.118 49 S HN 0.334 nan 8.310 nan 0.000 0.461 50 W N 4.528 125.879 121.300 0.085 0.000 3.217 50 W HA 0.801 5.462 4.660 0.001 0.000 0.323 50 W C -2.232 174.153 176.519 -0.223 0.000 1.216 50 W CA -0.484 56.696 57.345 -0.275 0.000 1.194 50 W CB 0.923 30.117 29.460 -0.444 0.000 1.397 50 W HN 0.734 nan 8.180 nan 0.000 0.537 51 I N 4.102 123.722 120.570 -1.583 0.000 2.722 51 I HA 0.640 4.811 4.170 0.001 0.000 0.295 51 I C 0.514 175.674 176.117 -1.595 0.000 1.161 51 I CA -0.867 59.623 61.300 -1.351 0.000 1.032 51 I CB 1.829 39.481 38.000 -0.581 0.000 1.244 51 I HN 0.665 nan 8.210 nan 0.000 0.421 52 G N 5.381 113.495 108.800 -1.143 0.000 2.594 52 G HA2 0.259 4.219 3.960 0.001 0.000 0.243 52 G HA3 0.259 4.219 3.960 0.001 0.000 0.243 52 G C -2.161 172.493 174.900 -0.410 0.000 1.229 52 G CA -0.859 43.880 45.100 -0.600 0.000 0.843 52 G HN 0.492 nan 8.290 nan 0.000 0.578 53 P HA -0.115 nan 4.420 nan 0.000 0.221 53 P C 2.043 179.212 177.300 -0.218 0.000 1.145 53 P CA 1.811 64.747 63.100 -0.274 0.000 0.795 53 P CB 0.255 31.819 31.700 -0.226 0.000 0.775 54 S N -2.265 113.335 115.700 -0.167 0.000 2.421 54 S HA 0.229 4.700 4.470 0.001 0.000 0.224 54 S C 1.788 176.333 174.600 -0.092 0.000 1.035 54 S CA 1.041 59.177 58.200 -0.107 0.000 0.953 54 S CB -0.884 62.269 63.200 -0.078 0.000 0.810 54 S HN 0.251 nan 8.310 nan 0.000 0.497 55 G N -0.062 108.662 108.800 -0.127 0.000 2.229 55 G HA2 -0.102 3.858 3.960 0.001 0.000 0.189 55 G HA3 -0.102 3.858 3.960 0.001 0.000 0.189 55 G C 0.942 175.796 174.900 -0.077 0.000 1.000 55 G CA 0.092 45.135 45.100 -0.095 0.000 0.663 55 G HN 0.966 nan 8.290 nan 0.000 0.493 56 G N -0.077 108.679 108.800 -0.074 0.000 2.484 56 G HA2 0.352 4.312 3.960 0.001 0.000 0.218 56 G HA3 0.352 4.312 3.960 0.001 0.000 0.218 56 G C 0.780 175.665 174.900 -0.025 0.000 1.130 56 G CA 1.143 46.222 45.100 -0.036 0.000 0.784 56 G HN 1.241 nan 8.290 nan 0.000 0.543 57 I N 1.388 121.917 120.570 -0.068 0.000 2.468 57 I HA 0.500 4.670 4.170 0.001 0.000 0.285 57 I C -0.706 175.337 176.117 -0.123 0.000 1.039 57 I CA -0.707 60.581 61.300 -0.019 0.000 1.074 57 I CB 2.044 40.093 38.000 0.083 0.000 1.228 57 I HN 0.039 nan 8.210 nan 0.000 0.436 58 T N 3.914 118.446 114.554 -0.036 0.000 2.912 58 T HA 0.625 4.975 4.350 0.001 0.000 0.288 58 T C -0.601 174.099 174.700 -0.001 0.000 1.030 58 T CA -0.774 61.254 62.100 -0.120 0.000 1.020 58 T CB 2.291 71.098 68.868 -0.102 0.000 1.056 58 T HN 0.665 nan 8.240 nan 0.000 0.480 59 K N 1.035 121.389 120.400 -0.077 0.000 2.508 59 K HA 0.539 4.860 4.320 0.001 0.000 0.260 59 K C -1.834 174.640 176.600 -0.209 0.000 0.949 59 K CA -0.812 55.512 56.287 0.062 0.000 0.834 59 K CB 2.435 35.179 32.500 0.406 0.000 1.365 59 K HN 0.702 nan 8.250 nan 0.000 0.437 60 Y N -0.497 120.011 120.300 0.347 0.000 2.524 60 Y HA 0.456 5.006 4.550 0.001 0.000 0.347 60 Y C -0.146 175.778 175.900 0.040 0.000 1.005 60 Y CA -1.002 57.200 58.100 0.169 0.000 1.025 60 Y CB 2.034 40.540 38.460 0.076 0.000 1.275 60 Y HN 0.662 nan 8.280 nan 0.000 0.460 61 A N 1.681 124.330 122.820 -0.285 0.000 2.388 61 A HA 0.223 4.543 4.320 0.001 0.000 0.257 61 A C 0.765 178.267 177.584 -0.137 0.000 1.095 61 A CA -0.333 51.421 52.037 -0.473 0.000 0.791 61 A CB 0.157 18.566 19.000 -0.985 0.000 1.029 61 A HN 0.913 nan 8.150 nan 0.000 0.489 62 D N 1.829 122.205 120.400 -0.040 0.000 2.156 62 D HA -0.221 4.420 4.640 0.001 0.000 0.190 62 D C 2.114 178.356 176.300 -0.096 0.000 0.998 62 D CA 2.370 56.353 54.000 -0.028 0.000 0.842 62 D CB -0.730 40.073 40.800 0.005 0.000 0.974 62 D HN 0.719 nan 8.370 nan 0.000 0.447 63 S N 0.074 115.708 115.700 -0.111 0.000 2.476 63 S HA -0.167 4.304 4.470 0.001 0.000 0.260 63 S C 1.974 176.418 174.600 -0.261 0.000 1.009 63 S CA 1.017 59.128 58.200 -0.148 0.000 0.980 63 S CB -0.400 62.726 63.200 -0.124 0.000 0.751 63 S HN 0.153 nan 8.310 nan 0.000 0.511 64 V N 1.068 120.800 119.914 -0.303 0.000 3.151 64 V HA 0.112 4.232 4.120 0.001 0.000 0.241 64 V C 1.138 176.955 176.094 -0.461 0.000 1.173 64 V CA 0.334 62.322 62.300 -0.519 0.000 1.154 64 V CB -0.011 31.580 31.823 -0.387 0.000 0.898 64 V HN 0.511 nan 8.190 nan 0.000 0.473 65 K N 1.460 121.686 120.400 -0.291 0.000 2.455 65 K HA 0.064 4.385 4.320 0.001 0.000 0.269 65 K C 1.219 177.650 176.600 -0.281 0.000 0.972 65 K CA 1.136 57.221 56.287 -0.336 0.000 0.938 65 K CB -0.209 32.193 32.500 -0.162 0.000 0.931 65 K HN 0.577 nan 8.250 nan 0.000 0.507 66 G N 2.645 111.271 108.800 -0.290 0.000 2.562 66 G HA2 -0.411 3.550 3.960 0.001 0.000 0.241 66 G HA3 -0.411 3.550 3.960 0.001 0.000 0.241 66 G C 1.282 176.116 174.900 -0.111 0.000 1.120 66 G CA 0.763 45.764 45.100 -0.164 0.000 0.673 66 G HN 0.697 nan 8.290 nan 0.000 0.519 67 R N -0.490 119.945 120.500 -0.108 0.000 2.112 67 R HA 0.326 4.666 4.340 0.001 0.000 0.216 67 R C 0.797 177.269 176.300 0.286 0.000 1.080 67 R CA 0.562 56.690 56.100 0.047 0.000 0.996 67 R CB 0.107 30.396 30.300 -0.017 0.000 0.902 67 R HN 0.417 nan 8.270 nan 0.000 0.449 68 F N 1.282 121.099 119.950 -0.222 0.000 2.436 68 F HA 0.306 4.834 4.527 0.001 0.000 0.340 68 F C -0.072 175.594 175.800 -0.224 0.000 1.113 68 F CA -1.007 56.882 58.000 -0.186 0.000 1.022 68 F CB 2.162 41.092 39.000 -0.117 0.000 1.128 68 F HN -0.185 nan 8.300 nan 0.000 0.466 69 T N 4.269 118.884 114.554 0.102 0.000 2.809 69 T HA 0.354 4.704 4.350 0.001 0.000 0.284 69 T C -0.520 174.343 174.700 0.271 0.000 0.992 69 T CA -0.458 61.764 62.100 0.203 0.000 0.957 69 T CB 1.808 70.736 68.868 0.100 0.000 0.942 69 T HN 0.481 nan 8.240 nan 0.000 0.439 70 I N 3.877 124.708 120.570 0.435 0.000 2.312 70 I HA 0.512 4.682 4.170 0.001 0.000 0.291 70 I C 0.150 176.391 176.117 0.207 0.000 1.031 70 I CA 0.100 61.577 61.300 0.295 0.000 1.293 70 I CB 0.340 38.500 38.000 0.267 0.000 1.403 70 I HN 0.753 nan 8.210 nan 0.000 0.484 71 S N 7.777 123.613 115.700 0.227 0.000 2.599 71 S HA 0.773 5.243 4.470 0.001 0.000 0.294 71 S C -0.616 174.143 174.600 0.265 0.000 1.094 71 S CA -0.913 57.404 58.200 0.196 0.000 0.931 71 S CB 2.034 65.330 63.200 0.160 0.000 1.093 71 S HN 0.847 nan 8.310 nan 0.000 0.488 72 R N 0.468 121.096 120.500 0.213 0.000 2.905 72 R HA 0.771 5.112 4.340 0.001 0.000 0.260 72 R C -1.915 174.538 176.300 0.255 0.000 1.086 72 R CA -0.854 55.393 56.100 0.244 0.000 0.978 72 R CB 1.019 31.422 30.300 0.171 0.000 1.215 72 R HN 0.526 nan 8.270 nan 0.000 0.480 73 D N -0.337 120.216 120.400 0.255 0.000 2.328 73 D HA 0.264 4.904 4.640 0.001 0.000 0.243 73 D C -0.376 176.026 176.300 0.170 0.000 1.324 73 D CA -0.401 53.725 54.000 0.210 0.000 0.966 73 D CB 1.084 42.069 40.800 0.309 0.000 1.324 73 D HN 0.485 nan 8.370 nan 0.000 0.549 74 N N -0.007 118.796 118.700 0.172 0.000 2.083 74 N HA -0.122 4.619 4.740 0.001 0.000 0.190 74 N C 1.340 176.921 175.510 0.119 0.000 1.047 74 N CA 0.915 54.091 53.050 0.211 0.000 0.845 74 N CB -0.333 38.239 38.487 0.142 0.000 1.025 74 N HN 0.354 nan 8.380 nan 0.000 0.428 75 S N 0.988 116.728 115.700 0.066 0.000 2.988 75 S HA 0.045 4.515 4.470 0.001 0.000 0.237 75 S C 0.775 175.378 174.600 0.006 0.000 0.989 75 S CA 0.381 58.598 58.200 0.030 0.000 1.054 75 S CB -0.295 62.918 63.200 0.022 0.000 0.818 75 S HN 0.339 nan 8.310 nan 0.000 0.526 76 K N -0.611 119.784 120.400 -0.009 0.000 2.603 76 K HA 0.203 4.523 4.320 0.001 0.000 0.216 76 K C -0.156 176.358 176.600 -0.143 0.000 1.562 76 K CA -0.011 56.252 56.287 -0.041 0.000 1.012 76 K CB -0.668 31.840 32.500 0.014 0.000 1.280 76 K HN 0.194 nan 8.250 nan 0.000 0.620 77 N N 1.449 120.027 118.700 -0.202 0.000 2.741 77 N HA -0.142 4.598 4.740 0.001 0.000 0.251 77 N C -0.776 174.201 175.510 -0.888 0.000 1.112 77 N CA 1.744 54.475 53.050 -0.532 0.000 0.750 77 N CB -1.336 36.907 38.487 -0.406 0.000 1.119 77 N HN 0.604 nan 8.380 nan 0.000 0.561 78 T N -0.654 113.529 114.554 -0.618 0.000 2.885 78 T HA 0.690 5.041 4.350 0.001 0.000 0.285 78 T C -0.622 173.722 174.700 -0.593 0.000 1.019 78 T CA -0.822 60.887 62.100 -0.651 0.000 1.010 78 T CB 1.295 69.848 68.868 -0.524 0.000 1.022 78 T HN 0.219 nan 8.240 nan 0.000 0.466 79 L N 4.541 125.437 121.223 -0.545 0.000 2.346 79 L HA 0.765 5.105 4.340 0.001 0.000 0.274 79 L C -1.892 174.818 176.870 -0.267 0.000 1.007 79 L CA -0.619 54.089 54.840 -0.221 0.000 0.818 79 L CB 1.379 43.443 42.059 0.010 0.000 1.284 79 L HN 0.770 nan 8.230 nan 0.000 0.424 80 Y N 4.277 124.764 120.300 0.311 0.000 2.499 80 Y HA 0.658 5.208 4.550 0.001 0.000 0.347 80 Y C -0.926 175.130 175.900 0.259 0.000 0.987 80 Y CA -0.807 57.449 58.100 0.260 0.000 1.044 80 Y CB 2.166 40.684 38.460 0.097 0.000 1.245 80 Y HN 0.500 nan 8.280 nan 0.000 0.461 81 L N 3.070 124.334 121.223 0.069 0.000 2.401 81 L HA 0.432 4.772 4.340 0.001 0.000 0.263 81 L C -0.948 175.701 176.870 -0.368 0.000 1.004 81 L CA -0.661 53.972 54.840 -0.345 0.000 0.881 81 L CB 1.103 42.415 42.059 -1.245 0.000 1.219 81 L HN 0.581 nan 8.230 nan 0.000 0.441 82 Q N 4.744 124.424 119.800 -0.201 0.000 2.324 82 Q HA 0.392 4.732 4.340 0.001 0.000 0.257 82 Q C -1.143 174.649 176.000 -0.347 0.000 1.080 82 Q CA 0.750 56.420 55.803 -0.222 0.000 0.907 82 Q CB 0.529 29.203 28.738 -0.106 0.000 1.274 82 Q HN 0.624 nan 8.270 nan 0.000 0.434 83 M N 3.968 123.262 119.600 -0.509 0.000 2.205 83 M HA 0.480 4.960 4.480 0.001 0.000 0.344 83 M C -0.565 175.599 176.300 -0.225 0.000 1.085 83 M CA -0.506 54.389 55.300 -0.676 0.000 1.001 83 M CB 1.432 33.352 32.600 -1.134 0.000 1.626 83 M HN 0.438 nan 8.290 nan 0.000 0.442 84 N N 0.755 119.459 118.700 0.007 0.000 2.265 84 N HA 0.275 5.015 4.740 0.001 0.000 0.300 84 N C -0.599 174.965 175.510 0.091 0.000 1.148 84 N CA -0.335 52.733 53.050 0.029 0.000 0.772 84 N CB 2.023 40.518 38.487 0.012 0.000 1.434 84 N HN 0.780 nan 8.380 nan 0.000 0.481 85 S N 0.513 116.239 115.700 0.043 0.000 3.697 85 S HA -0.184 4.287 4.470 0.001 0.000 0.388 85 S C -0.357 174.284 174.600 0.068 0.000 0.941 85 S CA -0.079 58.145 58.200 0.039 0.000 1.247 85 S CB -1.732 61.482 63.200 0.022 0.000 0.904 85 S HN 0.435 nan 8.310 nan 0.000 0.518 86 L N 1.917 123.187 121.223 0.078 0.000 2.416 86 L HA 0.453 4.793 4.340 0.001 0.000 0.272 86 L C 1.090 178.008 176.870 0.080 0.000 1.161 86 L CA -0.008 54.899 54.840 0.112 0.000 0.845 86 L CB 0.474 42.586 42.059 0.089 0.000 1.119 86 L HN 0.380 nan 8.230 nan 0.000 0.464 87 R N 1.339 121.889 120.500 0.085 0.000 2.758 87 R HA 0.488 4.828 4.340 0.001 0.000 0.265 87 R C 0.884 177.230 176.300 0.076 0.000 1.016 87 R CA -0.067 56.069 56.100 0.059 0.000 1.040 87 R CB 1.254 31.573 30.300 0.031 0.000 1.152 87 R HN 0.716 nan 8.270 nan 0.000 0.503 88 A N 1.504 124.360 122.820 0.061 0.000 1.972 88 A HA -0.180 4.140 4.320 0.001 0.000 0.219 88 A C 1.508 179.135 177.584 0.073 0.000 1.169 88 A CA 1.740 53.818 52.037 0.069 0.000 0.635 88 A CB -0.518 18.513 19.000 0.052 0.000 0.810 88 A HN 0.847 nan 8.150 nan 0.000 0.446 89 E N -0.053 120.182 120.200 0.058 0.000 2.516 89 E HA -0.142 4.208 4.350 0.001 0.000 0.199 89 E C -0.055 176.592 176.600 0.078 0.000 1.069 89 E CA 0.942 57.375 56.400 0.055 0.000 0.876 89 E CB -0.365 29.354 29.700 0.031 0.000 0.843 89 E HN 0.537 nan 8.360 nan 0.000 0.530 90 D N 1.506 121.976 120.400 0.117 0.000 2.340 90 D HA 0.009 4.649 4.640 0.001 0.000 0.220 90 D C -0.139 176.307 176.300 0.244 0.000 1.039 90 D CA 0.354 54.482 54.000 0.213 0.000 0.866 90 D CB 0.229 41.199 40.800 0.282 0.000 0.913 90 D HN 0.050 nan 8.370 nan 0.000 0.523 91 T N 1.459 116.108 114.554 0.158 0.000 2.799 91 T HA 0.464 4.814 4.350 0.001 0.000 0.296 91 T C 0.229 174.983 174.700 0.092 0.000 0.947 91 T CA -0.047 62.139 62.100 0.143 0.000 1.141 91 T CB 1.063 70.002 68.868 0.119 0.000 0.891 91 T HN 0.143 nan 8.240 nan 0.000 0.533 92 A N 2.889 125.754 122.820 0.075 0.000 2.456 92 A HA 0.708 5.029 4.320 0.001 0.000 0.294 92 A C -0.093 177.441 177.584 -0.084 0.000 1.057 92 A CA -0.920 51.074 52.037 -0.071 0.000 0.623 92 A CB 0.553 19.392 19.000 -0.269 0.000 1.338 92 A HN 0.768 nan 8.150 nan 0.000 0.464 93 T N -1.017 113.437 114.554 -0.166 0.000 2.829 93 T HA 0.704 5.054 4.350 0.001 0.000 0.282 93 T C -1.032 173.420 174.700 -0.414 0.000 0.990 93 T CA -0.118 61.864 62.100 -0.196 0.000 1.028 93 T CB 0.407 69.154 68.868 -0.201 0.000 0.951 93 T HN 0.535 nan 8.240 nan 0.000 0.460 94 Y N 2.008 122.169 120.300 -0.232 0.000 2.377 94 Y HA 0.555 5.106 4.550 0.001 0.000 0.339 94 Y C -0.501 175.386 175.900 -0.021 0.000 1.011 94 Y CA -1.021 57.049 58.100 -0.050 0.000 1.093 94 Y CB 1.544 40.020 38.460 0.026 0.000 1.201 94 Y HN 0.661 nan 8.280 nan 0.000 0.455 95 Y N 1.631 122.263 120.300 0.554 0.000 2.393 95 Y HA 0.535 5.085 4.550 0.001 0.000 0.341 95 Y C 0.162 176.191 175.900 0.216 0.000 0.988 95 Y CA -1.309 57.033 58.100 0.403 0.000 1.078 95 Y CB 1.286 39.992 38.460 0.409 0.000 1.203 95 Y HN 0.723 nan 8.280 nan 0.000 0.453 96 c N 0.823 119.394 118.600 -0.048 0.000 2.351 96 c HA 1.022 5.593 4.570 0.001 0.000 0.359 96 c C 0.066 173.919 174.090 -0.395 0.000 1.193 96 c CA -0.589 55.348 56.329 -0.652 0.000 2.270 96 c CB 0.392 42.258 42.510 -1.073 0.000 2.369 96 c HN 1.055 nan 8.230 nan 0.000 0.553 97 A N 1.715 124.218 122.820 -0.529 0.000 2.610 97 A HA 0.856 5.177 4.320 0.001 0.000 0.291 97 A C -1.021 176.355 177.584 -0.347 0.000 1.086 97 A CA -0.710 50.964 52.037 -0.606 0.000 0.677 97 A CB 1.233 19.408 19.000 -1.375 0.000 1.278 97 A HN 1.136 nan 8.150 nan 0.000 0.414 98 R N 1.080 121.444 120.500 -0.226 0.000 2.494 98 R HA 0.472 4.813 4.340 0.001 0.000 0.305 98 R C -0.426 175.903 176.300 0.048 0.000 0.959 98 R CA -0.342 55.713 56.100 -0.075 0.000 0.864 98 R CB 1.296 31.477 30.300 -0.197 0.000 1.159 98 R HN 0.892 nan 8.270 nan 0.000 0.446 99 E N 2.066 122.379 120.200 0.190 0.000 2.442 99 E HA 0.032 4.383 4.350 0.001 0.000 0.262 99 E C 0.244 176.820 176.600 -0.040 0.000 1.004 99 E CA 0.425 56.930 56.400 0.175 0.000 0.928 99 E CB 0.641 30.453 29.700 0.186 0.000 0.937 99 E HN 0.771 nan 8.360 nan 0.000 0.446 100 G N 2.511 111.098 108.800 -0.356 0.000 2.527 100 G HA2 -0.153 3.808 3.960 0.001 0.000 0.279 100 G HA3 -0.153 3.808 3.960 0.001 0.000 0.279 100 G C 0.577 175.338 174.900 -0.230 0.000 1.374 100 G CA -0.106 44.717 45.100 -0.462 0.000 1.053 100 G HN 0.779 nan 8.290 nan 0.000 0.539 101 H N -0.300 118.701 119.070 -0.114 0.000 4.017 101 H HA -0.024 4.532 4.556 0.001 0.000 0.302 101 H C 1.988 177.241 175.328 -0.126 0.000 0.962 101 H CA 1.987 58.013 56.048 -0.037 0.000 0.955 101 H CB -0.135 29.659 29.762 0.053 0.000 1.891 101 H HN 0.511 nan 8.280 nan 0.000 1.220 102 N N -0.173 118.602 118.700 0.126 0.000 2.373 102 N HA -0.027 4.713 4.740 0.001 0.000 0.181 102 N C -0.712 174.664 175.510 -0.224 0.000 1.082 102 N CA -0.081 52.915 53.050 -0.090 0.000 0.885 102 N CB 0.478 38.982 38.487 0.028 0.000 0.977 102 N HN 0.384 nan 8.380 nan 0.000 0.462 103 D N -1.338 118.988 120.400 -0.124 0.000 2.487 103 D HA 0.127 4.767 4.640 0.001 0.000 0.262 103 D C 0.718 176.815 176.300 -0.338 0.000 1.130 103 D CA -0.621 53.287 54.000 -0.153 0.000 1.038 103 D CB 0.406 41.330 40.800 0.206 0.000 1.142 103 D HN -0.065 nan 8.370 nan 0.000 0.575 104 W N -0.189 121.089 121.300 -0.036 0.000 1.086 104 W HA 0.003 4.664 4.660 0.001 0.000 0.370 104 W C 0.462 176.787 176.519 -0.324 0.000 0.749 104 W CA 0.880 58.170 57.345 -0.091 0.000 0.948 104 W CB -0.849 28.557 29.460 -0.090 0.000 1.489 104 W HN 0.501 nan 8.180 nan 0.000 0.614 105 Y N -0.781 119.440 120.300 -0.132 0.000 2.532 105 Y HA -0.306 4.245 4.550 0.001 0.000 0.360 105 Y C -1.489 174.292 175.900 -0.198 0.000 1.688 105 Y CA -1.113 56.677 58.100 -0.517 0.000 1.418 105 Y CB -2.037 36.271 38.460 -0.253 0.000 2.036 105 Y HN 0.018 nan 8.280 nan 0.000 0.267 106 F N 2.763 122.794 119.950 0.134 0.000 2.427 106 F HA 0.325 4.852 4.527 0.001 0.000 0.348 106 F C 0.621 176.547 175.800 0.210 0.000 1.125 106 F CA -1.550 56.436 58.000 -0.023 0.000 0.989 106 F CB 1.251 40.058 39.000 -0.321 0.000 1.165 106 F HN 0.578 nan 8.300 nan 0.000 0.442 107 D N 1.359 121.916 120.400 0.261 0.000 2.339 107 D HA 0.148 4.789 4.640 0.001 0.000 0.217 107 D C -0.056 176.354 176.300 0.183 0.000 1.050 107 D CA 0.451 54.595 54.000 0.240 0.000 0.856 107 D CB 0.505 41.397 40.800 0.154 0.000 0.922 107 D HN 0.334 nan 8.370 nan 0.000 0.518 108 L N -0.605 120.724 121.223 0.177 0.000 2.505 108 L HA 0.577 4.918 4.340 0.001 0.000 0.259 108 L C -2.185 174.831 176.870 0.243 0.000 0.952 108 L CA -0.564 54.379 54.840 0.171 0.000 0.840 108 L CB 1.793 43.806 42.059 -0.076 0.000 1.358 108 L HN -0.126 nan 8.230 nan 0.000 0.409 109 W N 2.183 123.479 121.300 -0.006 0.000 3.032 109 W HA 0.852 5.513 4.660 0.002 0.000 0.341 109 W C 0.257 176.796 176.519 0.032 0.000 1.202 109 W CA -0.572 56.773 57.345 -0.001 0.000 1.132 109 W CB 1.492 30.936 29.460 -0.027 0.000 1.465 109 W HN 0.742 nan 8.180 nan 0.000 0.576 110 G N 0.072 109.077 108.800 0.341 0.000 2.552 110 G HA2 0.441 4.402 3.960 0.001 0.000 0.324 110 G HA3 0.441 4.402 3.960 0.001 0.000 0.324 110 G C 0.137 175.261 174.900 0.373 0.000 1.217 110 G CA -0.713 44.549 45.100 0.270 0.000 0.989 110 G HN 0.505 nan 8.290 nan 0.000 0.490 111 R N -0.983 119.683 120.500 0.277 0.000 2.115 111 R HA 0.297 4.638 4.340 0.001 0.000 0.226 111 R C 1.180 177.698 176.300 0.363 0.000 1.100 111 R CA 1.388 57.658 56.100 0.282 0.000 0.980 111 R CB -0.128 30.270 30.300 0.164 0.000 0.875 111 R HN 1.041 nan 8.270 nan 0.000 0.445 112 G N -1.166 107.784 108.800 0.249 0.000 2.381 112 G HA2 -0.086 3.875 3.960 0.001 0.000 0.672 112 G HA3 -0.086 3.875 3.960 0.001 0.000 0.672 112 G C -1.090 173.830 174.900 0.033 0.000 1.324 112 G CA -0.569 44.532 45.100 0.002 0.000 0.975 112 G HN 0.161 nan 8.290 nan 0.000 0.593 113 T N -1.618 112.938 114.554 0.005 0.000 2.900 113 T HA 0.632 4.983 4.350 0.001 0.000 0.303 113 T C -0.785 173.931 174.700 0.027 0.000 1.142 113 T CA -0.686 61.432 62.100 0.029 0.000 1.007 113 T CB 2.198 71.095 68.868 0.049 0.000 1.156 113 T HN 1.551 nan 8.240 nan 0.000 0.490 114 L N 2.571 123.806 121.223 0.019 0.000 2.261 114 L HA 0.584 4.925 4.340 0.001 0.000 0.289 114 L C -0.754 176.149 176.870 0.055 0.000 1.059 114 L CA -0.354 54.504 54.840 0.030 0.000 0.816 114 L CB 0.396 42.454 42.059 -0.000 0.000 1.191 114 L HN 0.611 nan 8.230 nan 0.000 0.431 115 V N 4.762 124.756 119.914 0.133 0.000 2.406 115 V HA 0.433 4.553 4.120 0.001 0.000 0.272 115 V C 0.179 176.342 176.094 0.116 0.000 1.043 115 V CA -0.279 62.091 62.300 0.116 0.000 0.915 115 V CB 1.278 33.200 31.823 0.166 0.000 0.988 115 V HN 0.864 nan 8.190 nan 0.000 0.466 116 T N 4.678 119.277 114.554 0.075 0.000 2.815 116 T HA 0.468 4.818 4.350 0.001 0.000 0.289 116 T C -0.383 174.388 174.700 0.118 0.000 1.000 116 T CA -0.408 61.747 62.100 0.092 0.000 0.958 116 T CB 1.523 70.413 68.868 0.037 0.000 0.944 116 T HN 0.271 nan 8.240 nan 0.000 0.442 117 V N 3.371 123.369 119.914 0.140 0.000 2.311 117 V HA 0.714 4.835 4.120 0.001 0.000 0.275 117 V C 0.011 176.195 176.094 0.150 0.000 1.022 117 V CA -0.232 62.145 62.300 0.130 0.000 0.830 117 V CB 0.941 32.831 31.823 0.111 0.000 1.012 117 V HN 0.944 nan 8.190 nan 0.000 0.452 118 S N 2.506 118.304 115.700 0.163 0.000 2.537 118 S HA 0.347 4.818 4.470 0.001 0.000 0.271 118 S C 0.817 175.467 174.600 0.084 0.000 1.148 118 S CA 0.123 58.412 58.200 0.148 0.000 0.868 118 S CB 2.157 65.532 63.200 0.293 0.000 1.115 118 S HN 0.835 nan 8.310 nan 0.000 0.461 119 S N 2.445 118.151 115.700 0.011 0.000 2.496 119 S HA 0.307 4.778 4.470 0.001 0.000 0.224 119 S C 0.957 175.516 174.600 -0.069 0.000 0.996 119 S CA 0.378 58.569 58.200 -0.015 0.000 0.927 119 S CB -0.385 62.800 63.200 -0.025 0.000 0.774 119 S HN 1.240 nan 8.310 nan 0.000 0.524 120 A N 2.884 125.597 122.820 -0.179 0.000 2.561 120 A HA 0.455 4.775 4.320 0.001 0.000 0.251 120 A C 0.821 178.283 177.584 -0.203 0.000 1.062 120 A CA 0.117 51.923 52.037 -0.385 0.000 0.761 120 A CB -0.281 18.129 19.000 -0.983 0.000 0.986 120 A HN 0.725 nan 8.150 nan 0.000 0.510 121 S N 2.094 117.736 115.700 -0.096 0.000 2.669 121 S HA 0.587 5.058 4.470 0.001 0.000 0.270 121 S C 0.494 175.199 174.600 0.175 0.000 1.225 121 S CA 0.082 58.316 58.200 0.058 0.000 0.991 121 S CB 0.800 64.024 63.200 0.039 0.000 0.987 121 S HN 1.590 nan 8.310 nan 0.000 0.552 122 T N -0.446 114.251 114.554 0.239 0.000 2.901 122 T HA 0.355 4.705 4.350 0.001 0.000 0.301 122 T C -0.475 174.384 174.700 0.264 0.000 1.012 122 T CA -0.404 61.895 62.100 0.331 0.000 1.135 122 T CB 0.019 69.032 68.868 0.242 0.000 0.936 122 T HN 0.730 nan 8.240 nan 0.000 0.539 123 K N 2.170 122.773 120.400 0.339 0.000 2.501 123 K HA 0.530 4.851 4.320 0.001 0.000 0.252 123 K C 0.003 176.751 176.600 0.247 0.000 0.934 123 K CA -0.868 55.563 56.287 0.239 0.000 0.797 123 K CB 1.916 34.515 32.500 0.166 0.000 1.270 123 K HN 0.933 nan 8.250 nan 0.000 0.431 124 G N 4.009 112.922 108.800 0.189 0.000 2.415 124 G HA2 0.358 4.318 3.960 0.001 0.000 0.269 124 G HA3 0.358 4.318 3.960 0.001 0.000 0.269 124 G C -2.321 172.607 174.900 0.048 0.000 1.209 124 G CA -0.856 44.332 45.100 0.146 0.000 0.835 124 G HN 0.352 nan 8.290 nan 0.000 0.534 125 P HA 0.323 nan 4.420 nan 0.000 0.279 125 P C -0.376 176.865 177.300 -0.099 0.000 1.282 125 P CA -0.466 62.620 63.100 -0.025 0.000 0.788 125 P CB 1.303 32.952 31.700 -0.084 0.000 1.139 126 S N -0.903 114.679 115.700 -0.197 0.000 2.501 126 S HA 0.455 4.926 4.470 0.001 0.000 0.301 126 S C -0.422 173.755 174.600 -0.705 0.000 1.096 126 S CA -0.634 57.299 58.200 -0.445 0.000 1.063 126 S CB 1.169 64.072 63.200 -0.495 0.000 1.042 126 S HN 0.196 nan 8.310 nan 0.000 0.494 127 V N 3.752 123.286 119.914 -0.633 0.000 2.334 127 V HA 0.505 4.625 4.120 0.001 0.000 0.281 127 V C -1.255 174.596 176.094 -0.406 0.000 1.016 127 V CA -0.581 61.447 62.300 -0.454 0.000 0.832 127 V CB 0.106 31.797 31.823 -0.220 0.000 0.999 127 V HN 0.696 nan 8.190 nan 0.000 0.439 128 F N 6.271 126.249 119.950 0.047 0.000 2.443 128 F HA 0.638 5.165 4.527 0.000 0.000 0.335 128 F C -2.125 173.721 175.800 0.076 0.000 1.104 128 F CA -3.325 54.709 58.000 0.056 0.000 1.013 128 F CB 1.609 40.644 39.000 0.058 0.000 1.136 128 F HN 0.271 nan 8.300 nan 0.000 0.470 129 P HA 0.266 nan 4.420 nan 0.000 0.281 129 P C -0.936 176.486 177.300 0.203 0.000 1.252 129 P CA -0.189 63.038 63.100 0.211 0.000 0.778 129 P CB 1.135 32.940 31.700 0.175 0.000 0.895 130 L N 2.915 124.263 121.223 0.209 0.000 2.255 130 L HA 0.636 4.976 4.340 0.001 0.000 0.289 130 L C 0.473 177.430 176.870 0.145 0.000 1.046 130 L CA -0.506 54.435 54.840 0.168 0.000 0.816 130 L CB 0.875 43.039 42.059 0.175 0.000 1.197 130 L HN 0.384 nan 8.230 nan 0.000 0.427 131 A N 5.404 128.294 122.820 0.116 0.000 2.353 131 A HA 0.784 5.105 4.320 0.001 0.000 0.299 131 A C -2.364 175.263 177.584 0.072 0.000 1.089 131 A CA -1.178 50.922 52.037 0.105 0.000 0.736 131 A CB 0.878 19.947 19.000 0.116 0.000 1.195 131 A HN 0.510 nan 8.150 nan 0.000 0.447 132 P HA 0.135 nan 4.420 nan 0.000 0.268 132 P C 0.967 178.280 177.300 0.023 0.000 1.205 132 P CA -0.225 62.892 63.100 0.027 0.000 0.771 132 P CB 0.592 32.293 31.700 0.002 0.000 0.858 133 C N 0.391 119.701 119.300 0.017 0.000 2.546 133 C HA 0.108 4.568 4.460 0.001 0.000 0.275 133 C C 1.312 176.306 174.990 0.006 0.000 1.393 133 C CA -0.334 58.693 59.018 0.015 0.000 1.703 133 C CB -2.063 25.684 27.740 0.012 0.000 1.710 133 C HN 0.718 nan 8.230 nan 0.000 0.581 134 S N 1.750 117.449 115.700 -0.002 0.000 2.593 134 S HA -0.001 4.470 4.470 0.001 0.000 0.303 134 S C 0.720 175.313 174.600 -0.011 0.000 1.267 134 S CA 0.472 58.663 58.200 -0.014 0.000 1.047 134 S CB 0.165 63.345 63.200 -0.033 0.000 0.777 134 S HN 0.894 nan 8.310 nan 0.000 0.498 135 R N 1.951 122.443 120.500 -0.013 0.000 2.834 135 R HA 0.492 4.833 4.340 0.001 0.000 0.362 135 R C -0.136 176.155 176.300 -0.014 0.000 1.147 135 R CA -0.064 56.031 56.100 -0.009 0.000 1.125 135 R CB -0.164 30.134 30.300 -0.003 0.000 1.361 135 R HN 0.610 nan 8.270 nan 0.000 0.598 136 S N -1.513 114.173 115.700 -0.024 0.000 2.806 136 S HA 0.625 5.095 4.470 0.001 0.000 0.294 136 S C -1.068 173.506 174.600 -0.044 0.000 1.239 136 S CA -0.285 57.898 58.200 -0.028 0.000 1.052 136 S CB 0.472 63.657 63.200 -0.025 0.000 1.332 136 S HN 1.005 nan 8.310 nan 0.000 0.516 137 T N -1.580 112.948 114.554 -0.042 0.000 0.542 137 T HA 0.162 4.513 4.350 0.001 0.000 0.774 137 T C 0.376 175.037 174.700 -0.065 0.000 0.992 137 T CA 0.712 62.779 62.100 -0.054 0.000 4.076 137 T CB -2.260 66.569 68.868 -0.065 0.000 2.303 137 T HN 2.611 nan 8.240 nan 0.000 0.398 138 S N 0.095 115.761 115.700 -0.056 0.000 3.533 138 S HA -0.160 4.311 4.470 0.001 0.000 0.287 138 S C 0.134 174.707 174.600 -0.044 0.000 1.241 138 S CA 1.736 59.911 58.200 -0.041 0.000 0.858 138 S CB -1.155 62.026 63.200 -0.031 0.000 1.033 138 S HN 1.503 nan 8.310 nan 0.000 0.619 139 E N 0.035 120.200 120.200 -0.058 0.000 3.956 139 E HA 0.408 4.759 4.350 0.001 0.000 0.177 139 E C 0.671 177.234 176.600 -0.060 0.000 1.028 139 E CA 1.080 57.448 56.400 -0.054 0.000 1.463 139 E CB 0.132 29.800 29.700 -0.054 0.000 1.145 139 E HN 0.657 nan 8.360 nan 0.000 0.423 140 S N -1.696 113.971 115.700 -0.055 0.000 4.159 140 S HA -0.346 4.125 4.470 0.001 0.000 0.536 140 S C 0.829 175.394 174.600 -0.060 0.000 1.861 140 S CA 1.698 59.871 58.200 -0.044 0.000 4.246 140 S CB -2.390 60.794 63.200 -0.027 0.000 0.268 140 S HN 0.822 nan 8.310 nan 0.000 0.454 141 T N 0.775 115.296 114.554 -0.055 0.000 2.922 141 T HA 0.828 5.179 4.350 0.001 0.000 0.285 141 T C -0.226 174.409 174.700 -0.108 0.000 1.005 141 T CA -0.056 62.010 62.100 -0.057 0.000 1.061 141 T CB 1.577 70.430 68.868 -0.025 0.000 1.007 141 T HN 1.941 nan 8.240 nan 0.000 0.502 142 A N 0.920 123.662 122.820 -0.130 0.000 2.469 142 A HA 0.934 5.254 4.320 0.001 0.000 0.299 142 A C -0.392 177.158 177.584 -0.057 0.000 1.098 142 A CA -0.827 51.100 52.037 -0.183 0.000 0.737 142 A CB 1.424 20.107 19.000 -0.527 0.000 1.312 142 A HN 1.524 nan 8.150 nan 0.000 0.414 143 A N 0.266 123.062 122.820 -0.040 0.000 2.356 143 A HA 0.893 5.213 4.320 0.001 0.000 0.323 143 A C -0.737 176.844 177.584 -0.005 0.000 1.119 143 A CA -0.426 51.595 52.037 -0.026 0.000 0.790 143 A CB 0.795 19.792 19.000 -0.006 0.000 1.273 143 A HN 2.015 nan 8.150 nan 0.000 0.452 144 L N -1.471 119.705 121.223 -0.078 0.000 2.502 144 L HA 1.085 5.426 4.340 0.001 0.000 0.253 144 L C 0.061 176.906 176.870 -0.041 0.000 1.070 144 L CA -0.058 54.761 54.840 -0.035 0.000 0.871 144 L CB 1.258 43.286 42.059 -0.052 0.000 1.487 144 L HN 1.494 nan 8.230 nan 0.000 0.408 145 G N -1.617 107.279 108.800 0.160 0.000 2.428 145 G HA2 0.540 4.501 3.960 0.001 0.000 0.304 145 G HA3 0.540 4.501 3.960 0.001 0.000 0.304 145 G C -2.078 173.108 174.900 0.477 0.000 1.303 145 G CA -0.312 45.020 45.100 0.387 0.000 0.825 145 G HN 0.810 nan 8.290 nan 0.000 0.484 146 c N -0.495 118.378 118.600 0.455 0.000 2.547 146 c HA 0.748 5.318 4.570 0.001 0.000 0.313 146 c C -0.494 173.725 174.090 0.216 0.000 1.191 146 c CA -0.578 55.903 56.329 0.253 0.000 1.474 146 c CB 0.912 43.464 42.510 0.071 0.000 2.081 146 c HN 0.765 nan 8.230 nan 0.000 0.476 147 L N 3.924 125.261 121.223 0.190 0.000 2.282 147 L HA 0.661 5.002 4.340 0.001 0.000 0.288 147 L C -0.483 176.430 176.870 0.072 0.000 1.033 147 L CA 0.108 55.062 54.840 0.190 0.000 0.807 147 L CB 1.381 43.614 42.059 0.290 0.000 1.209 147 L HN 0.525 nan 8.230 nan 0.000 0.423 148 V N 5.928 125.897 119.914 0.093 0.000 2.277 148 V HA 0.429 4.549 4.120 0.001 0.000 0.269 148 V C 0.197 176.390 176.094 0.165 0.000 1.036 148 V CA -0.653 61.672 62.300 0.041 0.000 0.821 148 V CB 0.602 32.429 31.823 0.007 0.000 1.052 148 V HN 0.700 nan 8.190 nan 0.000 0.462 149 K N 2.272 122.716 120.400 0.072 0.000 2.208 149 K HA 0.428 4.749 4.320 0.001 0.000 0.247 149 K C -0.379 176.305 176.600 0.140 0.000 0.953 149 K CA -0.662 55.716 56.287 0.153 0.000 0.837 149 K CB 1.060 33.702 32.500 0.236 0.000 1.131 149 K HN 0.610 nan 8.250 nan 0.000 0.431 150 D N 1.618 122.084 120.400 0.110 0.000 2.705 150 D HA -0.225 4.416 4.640 0.001 0.000 0.240 150 D C -1.089 175.278 176.300 0.112 0.000 1.137 150 D CA 1.177 55.222 54.000 0.075 0.000 0.677 150 D CB -1.307 39.543 40.800 0.083 0.000 1.049 150 D HN 0.449 nan 8.370 nan 0.000 0.427 151 Y N -1.381 118.950 120.300 0.051 0.000 2.587 151 Y HA 0.802 5.352 4.550 0.001 0.000 0.337 151 Y C -0.900 175.132 175.900 0.219 0.000 1.065 151 Y CA -1.689 56.402 58.100 -0.014 0.000 1.126 151 Y CB 1.612 39.899 38.460 -0.289 0.000 1.279 151 Y HN -0.050 nan 8.280 nan 0.000 0.489 152 F N 2.436 122.502 119.950 0.194 0.000 2.714 152 F HA 0.511 5.038 4.527 0.001 0.000 0.313 152 F C -2.950 173.084 175.800 0.390 0.000 1.104 152 F CA -1.694 56.469 58.000 0.271 0.000 1.005 152 F CB 1.827 40.918 39.000 0.152 0.000 1.268 152 F HN 0.464 nan 8.300 nan 0.000 0.449 153 P HA 0.268 nan 4.420 nan 0.000 0.328 153 P C -0.921 176.304 177.300 -0.126 0.000 1.305 153 P CA -0.126 62.571 63.100 -0.672 0.000 0.745 153 P CB 0.778 32.142 31.700 -0.560 0.000 1.462 154 E N -0.102 119.914 120.200 -0.307 0.000 2.371 154 E HA 0.238 4.589 4.350 0.001 0.000 0.257 154 E C -1.760 174.807 176.600 -0.055 0.000 1.134 154 E CA -1.276 55.016 56.400 -0.180 0.000 0.919 154 E CB -0.341 29.148 29.700 -0.352 0.000 1.025 154 E HN 0.443 nan 8.360 nan 0.000 0.438 155 P HA 0.284 nan 4.420 nan 0.000 0.286 155 P C -1.032 176.273 177.300 0.008 0.000 1.292 155 P CA -0.511 62.578 63.100 -0.018 0.000 0.842 155 P CB 1.115 32.793 31.700 -0.037 0.000 1.207 156 V N 0.401 120.259 119.914 -0.094 0.000 2.604 156 V HA 0.454 4.574 4.120 0.001 0.000 0.305 156 V C 0.253 176.275 176.094 -0.119 0.000 1.043 156 V CA -0.295 61.883 62.300 -0.202 0.000 0.888 156 V CB 2.013 33.472 31.823 -0.607 0.000 0.995 156 V HN 0.870 nan 8.190 nan 0.000 0.429 157 T N 2.236 116.729 114.554 -0.102 0.000 2.925 157 T HA 0.852 5.203 4.350 0.001 0.000 0.285 157 T C -0.840 173.800 174.700 -0.099 0.000 1.021 157 T CA -0.743 61.313 62.100 -0.075 0.000 1.042 157 T CB 1.881 70.716 68.868 -0.055 0.000 1.037 157 T HN 0.370 nan 8.240 nan 0.000 0.481 158 V N 2.104 121.971 119.914 -0.079 0.000 2.760 158 V HA 0.747 4.867 4.120 0.001 0.000 0.309 158 V C -0.233 175.801 176.094 -0.100 0.000 1.077 158 V CA -0.739 61.484 62.300 -0.129 0.000 0.910 158 V CB 2.244 33.989 31.823 -0.129 0.000 1.008 158 V HN 1.337 nan 8.190 nan 0.000 0.424 159 S N 2.322 117.919 115.700 -0.171 0.000 2.671 159 S HA 0.802 5.272 4.470 0.001 0.000 0.299 159 S C -1.725 172.732 174.600 -0.239 0.000 1.116 159 S CA -0.831 57.318 58.200 -0.085 0.000 0.912 159 S CB 1.859 65.044 63.200 -0.026 0.000 1.130 159 S HN 0.526 nan 8.310 nan 0.000 0.501 160 W N 1.160 122.459 121.300 -0.001 0.000 2.417 160 W HA 0.534 5.197 4.660 0.005 0.000 0.315 160 W C -0.111 176.408 176.519 0.000 0.000 1.045 160 W CA -0.150 57.204 57.345 0.014 0.000 1.221 160 W CB 0.637 30.120 29.460 0.037 0.000 1.309 160 W HN 0.854 nan 8.180 nan 0.000 0.453 161 N N 1.905 120.701 118.700 0.159 0.000 2.754 161 N HA -0.243 4.497 4.740 0.001 0.000 0.248 161 N C 0.150 175.679 175.510 0.031 0.000 1.093 161 N CA 1.611 54.707 53.050 0.076 0.000 0.699 161 N CB -1.791 36.740 38.487 0.074 0.000 1.016 161 N HN 0.489 nan 8.380 nan 0.000 0.552 162 S N -3.477 112.226 115.700 0.005 0.000 3.593 162 S HA -0.094 4.377 4.470 0.001 0.000 0.301 162 S C 1.306 175.911 174.600 0.007 0.000 1.209 162 S CA 1.508 59.703 58.200 -0.008 0.000 0.878 162 S CB -1.629 61.562 63.200 -0.014 0.000 1.000 162 S HN 1.829 nan 8.310 nan 0.000 0.578 163 G N -0.256 108.563 108.800 0.032 0.000 2.175 163 G HA2 -0.084 3.877 3.960 0.001 0.000 0.244 163 G HA3 -0.084 3.877 3.960 0.001 0.000 0.244 163 G C 0.888 175.812 174.900 0.040 0.000 0.982 163 G CA 0.940 46.063 45.100 0.037 0.000 0.641 163 G HN 1.732 nan 8.290 nan 0.000 0.527 164 A N -0.835 122.008 122.820 0.039 0.000 1.968 164 A HA 0.535 4.856 4.320 0.001 0.000 0.217 164 A C 1.257 178.865 177.584 0.039 0.000 1.169 164 A CA 1.697 53.750 52.037 0.027 0.000 0.638 164 A CB 0.030 19.037 19.000 0.012 0.000 0.812 164 A HN 1.315 nan 8.150 nan 0.000 0.446 165 L N 0.887 122.157 121.223 0.078 0.000 2.276 165 L HA 0.470 4.811 4.340 0.001 0.000 0.286 165 L C 0.793 177.713 176.870 0.082 0.000 1.024 165 L CA 0.835 55.723 54.840 0.081 0.000 0.826 165 L CB 1.495 43.633 42.059 0.133 0.000 1.211 165 L HN 0.252 nan 8.230 nan 0.000 0.422 166 T N -1.547 113.024 114.554 0.027 0.000 2.986 166 T HA 0.268 4.619 4.350 0.001 0.000 0.264 166 T C 0.621 175.292 174.700 -0.047 0.000 0.964 166 T CA -0.087 62.019 62.100 0.009 0.000 0.895 166 T CB 0.052 68.929 68.868 0.015 0.000 1.163 166 T HN 0.409 nan 8.240 nan 0.000 0.517 167 S N 1.027 116.693 115.700 -0.057 0.000 2.499 167 S HA 0.567 5.038 4.470 0.001 0.000 0.279 167 S C 1.350 175.865 174.600 -0.142 0.000 1.219 167 S CA 0.228 58.375 58.200 -0.087 0.000 1.062 167 S CB 0.832 64.001 63.200 -0.052 0.000 0.978 167 S HN 0.952 nan 8.310 nan 0.000 0.489 168 G N 1.974 110.648 108.800 -0.211 0.000 2.179 168 G HA2 -0.243 3.718 3.960 0.001 0.000 0.260 168 G HA3 -0.243 3.718 3.960 0.001 0.000 0.260 168 G C 0.157 174.783 174.900 -0.457 0.000 0.977 168 G CA 0.023 44.945 45.100 -0.296 0.000 0.641 168 G HN 0.694 nan 8.290 nan 0.000 0.533 169 V N 2.589 122.258 119.914 -0.407 0.000 2.572 169 V HA 0.462 4.582 4.120 0.001 0.000 0.291 169 V C 0.251 176.073 176.094 -0.453 0.000 1.039 169 V CA -0.126 61.954 62.300 -0.366 0.000 1.055 169 V CB 1.116 32.843 31.823 -0.160 0.000 0.969 169 V HN 0.367 nan 8.190 nan 0.000 0.482 170 H N 2.258 121.219 119.070 -0.182 0.000 2.924 170 H HA 0.385 4.941 4.556 -0.001 0.000 0.333 170 H C -0.440 174.652 175.328 -0.394 0.000 0.979 170 H CA -0.542 55.317 56.048 -0.315 0.000 1.326 170 H CB 1.937 31.423 29.762 -0.460 0.000 1.600 170 H HN 0.557 nan 8.280 nan 0.000 0.520 171 T N 5.218 119.683 114.554 -0.150 0.000 2.821 171 T HA 0.288 4.638 4.350 0.001 0.000 0.307 171 T C 0.409 175.040 174.700 -0.116 0.000 1.034 171 T CA -0.579 61.476 62.100 -0.075 0.000 0.953 171 T CB -0.223 68.682 68.868 0.063 0.000 0.968 171 T HN 0.170 nan 8.240 nan 0.000 0.462 172 F N 4.578 124.601 119.950 0.122 0.000 2.518 172 F HA 0.276 4.803 4.527 -0.000 0.000 0.359 172 F C -1.221 174.633 175.800 0.090 0.000 1.118 172 F CA -2.093 55.961 58.000 0.089 0.000 1.287 172 F CB -0.145 38.905 39.000 0.083 0.000 1.132 172 F HN 0.326 nan 8.300 nan 0.000 0.587 173 P HA 0.054 nan 4.420 nan 0.000 0.267 173 P C -0.864 176.555 177.300 0.198 0.000 1.201 173 P CA -0.317 62.888 63.100 0.175 0.000 0.775 173 P CB 0.444 32.229 31.700 0.142 0.000 0.854 174 A N 2.480 125.402 122.820 0.171 0.000 2.401 174 A HA 0.394 4.714 4.320 0.001 0.000 0.259 174 A C 0.020 177.746 177.584 0.236 0.000 1.103 174 A CA -0.346 51.819 52.037 0.213 0.000 0.789 174 A CB 0.067 19.163 19.000 0.161 0.000 1.035 174 A HN 0.374 nan 8.150 nan 0.000 0.491 175 V N 3.177 123.221 119.914 0.218 0.000 2.630 175 V HA 0.357 4.477 4.120 0.001 0.000 0.305 175 V C -0.016 176.146 176.094 0.114 0.000 1.046 175 V CA -0.574 61.824 62.300 0.164 0.000 0.934 175 V CB 1.698 33.573 31.823 0.087 0.000 1.003 175 V HN 0.826 nan 8.190 nan 0.000 0.451 176 L N 4.599 125.822 121.223 0.000 0.000 2.261 176 L HA 0.422 4.763 4.340 0.001 0.000 0.289 176 L C 0.435 177.215 176.870 -0.149 0.000 1.059 176 L CA 0.093 54.789 54.840 -0.240 0.000 0.816 176 L CB 0.683 42.557 42.059 -0.308 0.000 1.191 176 L HN 0.702 nan 8.230 nan 0.000 0.431 177 Q N 1.740 121.449 119.800 -0.151 0.000 2.500 177 Q HA 0.099 4.439 4.340 0.001 0.000 0.215 177 Q C 1.018 176.961 176.000 -0.095 0.000 1.062 177 Q CA 0.355 56.103 55.803 -0.090 0.000 0.996 177 Q CB 0.751 29.448 28.738 -0.069 0.000 1.239 177 Q HN 0.825 nan 8.270 nan 0.000 0.578 178 S N -1.150 114.511 115.700 -0.066 0.000 2.803 178 S HA 0.015 4.485 4.470 0.001 0.000 0.228 178 S C 0.573 175.131 174.600 -0.070 0.000 0.953 178 S CA 0.259 58.422 58.200 -0.062 0.000 0.983 178 S CB -0.162 63.012 63.200 -0.042 0.000 0.784 178 S HN 0.506 nan 8.310 nan 0.000 0.498 179 S N -0.584 115.062 115.700 -0.090 0.000 2.603 179 S HA 0.568 5.038 4.470 0.001 0.000 0.232 179 S C 1.361 175.869 174.600 -0.153 0.000 1.016 179 S CA -0.110 58.030 58.200 -0.100 0.000 0.976 179 S CB 0.160 63.313 63.200 -0.079 0.000 0.921 179 S HN 1.169 nan 8.310 nan 0.000 0.516 180 G N 1.474 110.170 108.800 -0.175 0.000 2.148 180 G HA2 -0.233 3.728 3.960 0.001 0.000 0.254 180 G HA3 -0.233 3.728 3.960 0.001 0.000 0.254 180 G C -0.160 174.566 174.900 -0.289 0.000 0.981 180 G CA 0.299 45.256 45.100 -0.239 0.000 0.670 180 G HN 0.517 nan 8.290 nan 0.000 0.528 181 L N -0.314 120.777 121.223 -0.220 0.000 2.334 181 L HA 0.642 4.983 4.340 0.001 0.000 0.276 181 L C 0.535 177.269 176.870 -0.226 0.000 1.014 181 L CA -1.473 53.290 54.840 -0.128 0.000 0.815 181 L CB 1.147 43.160 42.059 -0.077 0.000 1.268 181 L HN 0.100 nan 8.230 nan 0.000 0.428 182 Y N 0.916 121.075 120.300 -0.235 0.000 2.298 182 Y HA 0.452 5.002 4.550 0.001 0.000 0.329 182 Y C 0.687 176.261 175.900 -0.544 0.000 1.293 182 Y CA 0.191 58.007 58.100 -0.473 0.000 1.388 182 Y CB 1.643 39.604 38.460 -0.832 0.000 1.309 182 Y HN 0.554 nan 8.280 nan 0.000 0.544 183 S N 1.711 117.374 115.700 -0.062 0.000 2.556 183 S HA 0.696 5.167 4.470 0.001 0.000 0.280 183 S C -2.178 172.557 174.600 0.225 0.000 1.141 183 S CA -0.786 57.493 58.200 0.131 0.000 0.883 183 S CB 0.454 63.713 63.200 0.099 0.000 1.103 183 S HN 0.701 nan 8.310 nan 0.000 0.453 184 L N 0.358 121.756 121.223 0.291 0.000 2.568 184 L HA 0.931 5.271 4.340 0.001 0.000 0.257 184 L C -0.458 176.563 176.870 0.251 0.000 1.024 184 L CA -0.644 54.353 54.840 0.261 0.000 0.854 184 L CB 1.114 43.351 42.059 0.295 0.000 1.460 184 L HN 0.515 nan 8.230 nan 0.000 0.409 185 S N -0.124 115.756 115.700 0.299 0.000 2.537 185 S HA 0.839 5.310 4.470 0.001 0.000 0.301 185 S C -0.828 174.061 174.600 0.482 0.000 1.092 185 S CA -0.367 58.041 58.200 0.347 0.000 1.048 185 S CB 1.399 64.776 63.200 0.294 0.000 1.053 185 S HN 0.914 nan 8.310 nan 0.000 0.501 186 S N 1.976 117.914 115.700 0.397 0.000 2.521 186 S HA 0.809 5.279 4.470 0.001 0.000 0.295 186 S C -0.945 173.924 174.600 0.449 0.000 1.098 186 S CA -0.543 57.891 58.200 0.390 0.000 0.999 186 S CB 0.781 64.208 63.200 0.378 0.000 1.034 186 S HN 0.869 nan 8.310 nan 0.000 0.483 187 V N 1.812 121.886 119.914 0.267 0.000 3.114 187 V HA 0.979 5.100 4.120 0.001 0.000 0.308 187 V C -1.007 174.970 176.094 -0.195 0.000 1.168 187 V CA -0.751 61.609 62.300 0.100 0.000 1.015 187 V CB 1.471 33.425 31.823 0.219 0.000 1.050 187 V HN 0.929 nan 8.190 nan 0.000 0.433 188 V N 2.542 122.229 119.914 -0.377 0.000 2.610 188 V HA 0.718 4.839 4.120 0.001 0.000 0.298 188 V C 0.013 175.905 176.094 -0.337 0.000 1.067 188 V CA 0.669 62.671 62.300 -0.496 0.000 0.894 188 V CB 1.907 33.177 31.823 -0.920 0.000 1.015 188 V HN 1.659 nan 8.190 nan 0.000 0.432 189 T N 4.234 118.659 114.554 -0.215 0.000 2.910 189 T HA 0.798 5.149 4.350 0.001 0.000 0.293 189 T C -0.225 174.411 174.700 -0.107 0.000 1.015 189 T CA 0.136 62.163 62.100 -0.121 0.000 1.094 189 T CB 1.384 70.216 68.868 -0.061 0.000 0.968 189 T HN 1.991 nan 8.240 nan 0.000 0.521 190 V N -1.074 118.831 119.914 -0.016 0.000 3.098 190 V HA 0.647 4.767 4.120 0.001 0.000 0.294 190 V C -3.305 172.883 176.094 0.157 0.000 1.351 190 V CA -2.428 59.915 62.300 0.072 0.000 0.999 190 V CB 1.407 33.275 31.823 0.075 0.000 1.104 190 V HN 0.720 nan 8.190 nan 0.000 0.438 191 P HA 0.449 nan 4.420 nan 0.000 0.276 191 P C 0.686 178.087 177.300 0.168 0.000 1.261 191 P CA -0.142 63.012 63.100 0.090 0.000 0.800 191 P CB 0.995 32.729 31.700 0.057 0.000 1.066 192 S N -0.430 115.278 115.700 0.014 0.000 2.395 192 S HA -0.124 4.346 4.470 0.001 0.000 0.225 192 S C 1.894 176.562 174.600 0.112 0.000 1.027 192 S CA 1.420 59.575 58.200 -0.075 0.000 0.965 192 S CB -1.130 61.966 63.200 -0.174 0.000 0.812 192 S HN 0.629 nan 8.310 nan 0.000 0.482 193 S N 4.040 119.800 115.700 0.100 0.000 2.359 193 S HA -0.209 4.262 4.470 0.001 0.000 0.223 193 S C 1.635 176.330 174.600 0.158 0.000 1.039 193 S CA 1.376 59.639 58.200 0.105 0.000 1.042 193 S CB -0.868 62.371 63.200 0.066 0.000 0.915 193 S HN 0.496 nan 8.310 nan 0.000 0.439 194 N N 1.411 120.222 118.700 0.185 0.000 2.348 194 N HA -0.029 4.712 4.740 0.001 0.000 0.185 194 N C 1.303 176.938 175.510 0.209 0.000 1.019 194 N CA 1.044 54.196 53.050 0.170 0.000 0.880 194 N CB -0.772 37.806 38.487 0.152 0.000 0.965 194 N HN 0.517 nan 8.380 nan 0.000 0.437 195 F N 1.616 121.633 119.950 0.111 0.000 2.250 195 F HA -0.107 4.421 4.527 0.001 0.000 0.301 195 F C 2.537 178.390 175.800 0.088 0.000 1.077 195 F CA 0.822 58.904 58.000 0.137 0.000 1.348 195 F CB -0.491 38.561 39.000 0.088 0.000 1.040 195 F HN 0.113 nan 8.300 nan 0.000 0.509 196 G N -0.612 108.328 108.800 0.234 0.000 2.505 196 G HA2 -0.326 3.634 3.960 0.001 0.000 0.220 196 G HA3 -0.326 3.634 3.960 0.001 0.000 0.220 196 G C 1.481 176.430 174.900 0.082 0.000 1.145 196 G CA 1.856 47.035 45.100 0.133 0.000 0.761 196 G HN 0.424 nan 8.290 nan 0.000 0.571 197 T N -4.467 110.118 114.554 0.051 0.000 2.986 197 T HA 0.334 4.685 4.350 0.001 0.000 0.264 197 T C 0.718 175.385 174.700 -0.055 0.000 0.964 197 T CA -0.273 61.829 62.100 0.004 0.000 0.895 197 T CB 0.651 69.519 68.868 0.000 0.000 1.163 197 T HN 0.097 nan 8.240 nan 0.000 0.517 198 Q N 1.886 121.625 119.800 -0.103 0.000 2.221 198 Q HA 0.619 4.959 4.340 0.001 0.000 0.242 198 Q C -0.756 175.014 176.000 -0.383 0.000 0.940 198 Q CA 0.051 55.689 55.803 -0.275 0.000 0.896 198 Q CB 1.583 30.089 28.738 -0.387 0.000 1.226 198 Q HN 0.278 nan 8.270 nan 0.000 0.463 199 T N 2.276 116.531 114.554 -0.498 0.000 2.888 199 T HA 0.555 4.906 4.350 0.001 0.000 0.284 199 T C -1.109 173.205 174.700 -0.643 0.000 1.017 199 T CA -0.215 61.655 62.100 -0.384 0.000 1.022 199 T CB 0.448 69.211 68.868 -0.176 0.000 1.013 199 T HN 0.332 nan 8.240 nan 0.000 0.465 200 Y N 1.161 121.462 120.300 0.001 0.000 2.646 200 Y HA 0.429 4.979 4.550 0.000 0.000 0.334 200 Y C 0.621 176.684 175.900 0.271 0.000 1.004 200 Y CA -0.867 57.311 58.100 0.130 0.000 1.301 200 Y CB 1.491 39.976 38.460 0.041 0.000 1.093 200 Y HN 0.547 nan 8.280 nan 0.000 0.530 201 T N 2.589 117.325 114.554 0.303 0.000 2.829 201 T HA 0.518 4.868 4.350 0.001 0.000 0.282 201 T C -0.136 174.494 174.700 -0.117 0.000 0.990 201 T CA -0.593 61.580 62.100 0.122 0.000 1.028 201 T CB 0.120 68.995 68.868 0.012 0.000 0.951 201 T HN 0.756 nan 8.240 nan 0.000 0.460 202 c N 4.480 122.722 118.600 -0.597 0.000 2.365 202 c HA 0.748 5.319 4.570 0.001 0.000 0.351 202 c C -0.155 173.606 174.090 -0.547 0.000 1.240 202 c CA -1.095 54.542 56.329 -1.152 0.000 2.062 202 c CB -0.856 40.667 42.510 -1.645 0.000 2.387 202 c HN 0.943 nan 8.230 nan 0.000 0.537 203 N N 2.079 120.500 118.700 -0.464 0.000 2.476 203 N HA 0.553 5.293 4.740 0.001 0.000 0.257 203 N C -1.067 174.293 175.510 -0.251 0.000 0.970 203 N CA -0.530 52.360 53.050 -0.266 0.000 0.938 203 N CB 1.693 40.074 38.487 -0.177 0.000 1.144 203 N HN 0.627 nan 8.380 nan 0.000 0.500 204 V N 1.212 120.999 119.914 -0.212 0.000 2.398 204 V HA 0.366 4.487 4.120 0.001 0.000 0.286 204 V C -0.499 175.514 176.094 -0.135 0.000 1.026 204 V CA -0.489 61.700 62.300 -0.186 0.000 0.868 204 V CB 1.499 33.205 31.823 -0.195 0.000 0.982 204 V HN 0.623 nan 8.190 nan 0.000 0.443 205 D N 1.929 122.255 120.400 -0.122 0.000 2.505 205 D HA 0.422 5.062 4.640 0.001 0.000 0.250 205 D C -1.125 175.148 176.300 -0.046 0.000 1.164 205 D CA -0.261 53.690 54.000 -0.081 0.000 0.870 205 D CB 0.947 41.698 40.800 -0.082 0.000 1.160 205 D HN 0.676 nan 8.370 nan 0.000 0.549 206 H N 2.103 121.087 119.070 -0.144 0.000 2.800 206 H HA 0.374 4.931 4.556 0.001 0.000 0.322 206 H C 0.360 175.640 175.328 -0.081 0.000 0.979 206 H CA -0.402 55.562 56.048 -0.140 0.000 1.277 206 H CB 1.143 30.815 29.762 -0.150 0.000 1.484 206 H HN 0.208 nan 8.280 nan 0.000 0.512 207 K N 3.771 123.964 120.400 -0.344 0.000 2.166 207 K HA 0.084 4.404 4.320 0.001 0.000 0.201 207 K C -1.078 175.345 176.600 -0.296 0.000 1.052 207 K CA 0.333 56.473 56.287 -0.245 0.000 0.969 207 K CB -0.197 32.206 32.500 -0.161 0.000 0.761 207 K HN 0.457 nan 8.250 nan 0.000 0.459 208 P HA -0.064 nan 4.420 nan 0.000 0.234 208 P C 0.269 177.454 177.300 -0.191 0.000 1.167 208 P CA 1.059 63.979 63.100 -0.299 0.000 0.763 208 P CB 0.224 31.752 31.700 -0.288 0.000 0.835 209 S N -2.434 113.142 115.700 -0.207 0.000 3.009 209 S HA 0.182 4.653 4.470 0.001 0.000 0.254 209 S C 0.456 175.054 174.600 -0.004 0.000 1.004 209 S CA -0.261 57.930 58.200 -0.014 0.000 1.119 209 S CB -1.239 62.042 63.200 0.137 0.000 1.075 209 S HN 0.021 nan 8.310 nan 0.000 0.618 210 N N 1.743 120.410 118.700 -0.055 0.000 2.714 210 N HA -0.165 4.576 4.740 0.001 0.000 0.252 210 N C -0.875 174.631 175.510 -0.008 0.000 1.014 210 N CA 1.286 54.315 53.050 -0.036 0.000 0.735 210 N CB -1.759 36.712 38.487 -0.027 0.000 0.924 210 N HN 0.592 nan 8.380 nan 0.000 0.540 211 T N 0.699 115.262 114.554 0.015 0.000 2.811 211 T HA 0.376 4.727 4.350 0.001 0.000 0.309 211 T C 0.143 174.834 174.700 -0.015 0.000 1.005 211 T CA -0.647 61.464 62.100 0.017 0.000 0.955 211 T CB 0.832 69.731 68.868 0.050 0.000 0.970 211 T HN 0.169 nan 8.240 nan 0.000 0.496 212 K N 2.379 122.760 120.400 -0.030 0.000 2.213 212 K HA 0.647 4.968 4.320 0.001 0.000 0.270 212 K C -0.731 175.836 176.600 -0.055 0.000 1.002 212 K CA -0.532 55.726 56.287 -0.048 0.000 0.868 212 K CB 1.530 34.004 32.500 -0.044 0.000 1.093 212 K HN 0.370 nan 8.250 nan 0.000 0.454 213 V N 2.354 122.222 119.914 -0.077 0.000 2.789 213 V HA 0.377 4.497 4.120 0.001 0.000 0.311 213 V C -1.055 174.979 176.094 -0.101 0.000 1.073 213 V CA -0.949 61.301 62.300 -0.083 0.000 0.921 213 V CB 2.228 33.994 31.823 -0.096 0.000 1.009 213 V HN 0.696 nan 8.190 nan 0.000 0.426 214 D N 3.462 123.813 120.400 -0.082 0.000 2.440 214 D HA 0.344 4.984 4.640 0.001 0.000 0.252 214 D C -0.607 175.652 176.300 -0.069 0.000 1.180 214 D CA -0.303 53.645 54.000 -0.087 0.000 0.894 214 D CB 2.205 42.966 40.800 -0.064 0.000 1.111 214 D HN 0.471 nan 8.370 nan 0.000 0.544 215 K N 1.492 121.838 120.400 -0.090 0.000 2.483 215 K HA 0.309 4.630 4.320 0.001 0.000 0.256 215 K C -0.396 176.195 176.600 -0.015 0.000 0.961 215 K CA -0.550 55.710 56.287 -0.044 0.000 0.873 215 K CB 1.150 33.622 32.500 -0.046 0.000 1.107 215 K HN 0.295 nan 8.250 nan 0.000 0.432 216 T N 0.058 114.634 114.554 0.036 0.000 2.882 216 T HA 0.364 4.715 4.350 0.001 0.000 0.287 216 T C -0.071 174.710 174.700 0.134 0.000 0.992 216 T CA -0.774 61.384 62.100 0.097 0.000 1.076 216 T CB 1.144 70.054 68.868 0.070 0.000 0.961 216 T HN 0.146 nan 8.240 nan 0.000 0.490 217 V N 4.322 124.361 119.914 0.208 0.000 2.385 217 V HA 0.272 4.392 4.120 0.001 0.000 0.269 217 V C 0.693 176.886 176.094 0.166 0.000 1.043 217 V CA -0.904 61.514 62.300 0.195 0.000 0.906 217 V CB 0.306 32.273 31.823 0.240 0.000 0.995 217 V HN 0.879 nan 8.190 nan 0.000 0.467 218 E N 4.037 124.315 120.200 0.131 0.000 2.442 218 E HA 0.038 4.389 4.350 0.001 0.000 0.260 218 E C 0.782 177.468 176.600 0.143 0.000 1.148 218 E CA -0.115 56.355 56.400 0.117 0.000 0.976 218 E CB 0.414 30.170 29.700 0.093 0.000 0.967 218 E HN 0.765 nan 8.360 nan 0.000 0.454 219 R N 0.000 120.588 120.500 0.146 0.000 2.786 219 R HA 0.000 4.341 4.340 0.001 0.000 0.208 219 R CA 0.000 56.211 56.100 0.186 0.000 0.921 219 R CB 0.000 30.392 30.300 0.153 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535