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 1tnf_1_A DATA FIRST_RESID 6 DATA SEQUENCE RTPSDKPVAH VVANPQAEGQ LQWLNRRANA LLANGVELRD NQLVVPSEGL DATA SEQUENCE YLIYSQVLFK GQGcPSTHVL LTHTISRIAV SYQTKVNLLS AIKSPcQRET DATA SEQUENCE PEGAEAKPWY EPIYLGGVFQ LEKGDRLSAE INRPDYLLFA ESGQVYFGII DATA SEQUENCE AL 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.299 176.300 -0.002 0.000 0.893 6 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 6 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 7 T N 3.114 117.667 114.554 -0.001 0.000 2.864 7 T HA 0.642 4.992 4.350 0.000 0.000 0.310 7 T C -2.214 172.485 174.700 -0.001 0.000 1.040 7 T CA -0.891 61.210 62.100 0.001 0.000 0.977 7 T CB 1.392 70.261 68.868 0.002 0.000 0.976 7 T HN 0.693 nan 8.240 nan 0.000 0.459 8 P HA 0.541 nan 4.420 nan 0.000 0.276 8 P C -0.466 176.834 177.300 -0.000 0.000 1.252 8 P CA -0.377 62.722 63.100 -0.001 0.000 0.802 8 P CB 0.467 32.165 31.700 -0.003 0.000 1.035 9 S N -0.141 115.557 115.700 -0.003 0.000 3.502 9 S HA -0.182 4.288 4.470 0.000 0.000 0.850 9 S C 0.002 174.599 174.600 -0.004 0.000 1.225 9 S CA 0.168 58.365 58.200 -0.005 0.000 0.900 9 S CB -0.894 62.302 63.200 -0.007 0.000 0.562 9 S HN 0.852 nan 8.310 nan 0.000 0.306 10 D N 1.873 122.269 120.400 -0.007 0.000 3.057 10 D HA 0.218 4.858 4.640 0.000 0.000 0.246 10 D C -0.315 175.977 176.300 -0.012 0.000 1.238 10 D CA -0.167 53.830 54.000 -0.006 0.000 0.949 10 D CB -0.085 40.711 40.800 -0.006 0.000 1.086 10 D HN 0.186 nan 8.370 nan 0.000 0.487 11 K N 1.101 121.493 120.400 -0.013 0.000 2.164 11 K HA 0.469 4.790 4.320 0.000 0.000 0.258 11 K C -2.566 174.032 176.600 -0.003 0.000 0.951 11 K CA -2.590 53.681 56.287 -0.028 0.000 0.844 11 K CB 0.936 33.416 32.500 -0.032 0.000 1.099 11 K HN 0.028 nan 8.250 nan 0.000 0.435 12 P HA 0.054 nan 4.420 nan 0.000 0.267 12 P C -0.505 176.837 177.300 0.070 0.000 1.205 12 P CA -0.246 62.896 63.100 0.069 0.000 0.765 12 P CB 0.614 32.418 31.700 0.173 0.000 0.828 13 V N 0.405 120.352 119.914 0.056 0.000 3.158 13 V HA 1.009 5.129 4.120 0.000 0.000 0.311 13 V C -0.712 175.392 176.094 0.017 0.000 1.181 13 V CA -1.505 60.828 62.300 0.055 0.000 1.054 13 V CB 1.747 33.608 31.823 0.063 0.000 1.085 13 V HN 0.606 nan 8.190 nan 0.000 0.446 14 A N 0.220 123.034 122.820 -0.010 0.000 2.582 14 A HA 0.813 5.133 4.320 0.000 0.000 0.297 14 A C -1.365 176.206 177.584 -0.021 0.000 1.059 14 A CA -0.302 51.698 52.037 -0.062 0.000 0.705 14 A CB 1.327 20.207 19.000 -0.200 0.000 1.279 14 A HN 1.659 nan 8.150 nan 0.000 0.404 15 H N 0.712 119.738 119.070 -0.072 0.000 3.198 15 H HA 0.523 5.079 4.556 0.000 0.000 0.317 15 H C -0.855 174.471 175.328 -0.004 0.000 1.178 15 H CA -0.397 55.643 56.048 -0.014 0.000 1.609 15 H CB 1.075 30.891 29.762 0.090 0.000 1.819 15 H HN 1.094 nan 8.280 nan 0.000 0.533 16 V N 2.727 122.667 119.914 0.043 0.000 2.834 16 V HA 0.854 4.974 4.120 0.000 0.000 0.313 16 V C -0.332 175.938 176.094 0.292 0.000 1.060 16 V CA -0.464 61.913 62.300 0.128 0.000 0.989 16 V CB 1.566 33.390 31.823 0.001 0.000 1.041 16 V HN 0.441 nan 8.190 nan 0.000 0.459 17 V N -0.129 120.073 119.914 0.481 0.000 3.040 17 V HA 0.947 5.067 4.120 0.000 0.000 0.312 17 V C 0.415 176.911 176.094 0.670 0.000 1.115 17 V CA -0.696 61.977 62.300 0.621 0.000 0.998 17 V CB 1.206 33.285 31.823 0.426 0.000 1.042 17 V HN 1.608 nan 8.190 nan 0.000 0.433 18 A N 1.362 124.510 122.820 0.545 0.000 2.451 18 A HA 0.312 4.632 4.320 0.000 0.000 0.266 18 A C 0.383 178.004 177.584 0.062 0.000 1.119 18 A CA 0.036 52.200 52.037 0.212 0.000 0.786 18 A CB -0.857 18.338 19.000 0.324 0.000 1.061 18 A HN 1.018 nan 8.150 nan 0.000 0.503 19 N N 3.781 122.430 118.700 -0.084 0.000 2.417 19 N HA 0.082 4.822 4.740 0.000 0.000 0.272 19 N C -1.192 173.985 175.510 -0.555 0.000 1.304 19 N CA -1.101 51.830 53.050 -0.198 0.000 0.906 19 N CB 0.859 39.255 38.487 -0.152 0.000 1.135 19 N HN 0.448 nan 8.380 nan 0.000 0.483 20 P HA -0.156 nan 4.420 nan 0.000 0.229 20 P C -0.315 176.535 177.300 -0.751 0.000 1.160 20 P CA 1.013 63.364 63.100 -1.248 0.000 0.777 20 P CB 0.291 31.660 31.700 -0.552 0.000 0.814 21 Q N 0.638 120.198 119.800 -0.400 0.000 2.636 21 Q HA 0.539 4.879 4.340 0.000 0.000 0.233 21 Q C -1.313 174.566 176.000 -0.203 0.000 1.143 21 Q CA -0.560 55.108 55.803 -0.226 0.000 0.969 21 Q CB 0.129 28.786 28.738 -0.135 0.000 1.185 21 Q HN -0.003 nan 8.270 nan 0.000 0.546 22 A N 3.458 126.154 122.820 -0.206 0.000 2.562 22 A HA 0.264 4.584 4.320 0.000 0.000 0.297 22 A C -1.088 176.457 177.584 -0.065 0.000 1.100 22 A CA -0.895 51.066 52.037 -0.128 0.000 0.914 22 A CB 0.500 19.415 19.000 -0.143 0.000 1.490 22 A HN 0.754 nan 8.150 nan 0.000 0.391 23 E N 1.508 121.684 120.200 -0.041 0.000 2.292 23 E HA 0.445 4.795 4.350 0.000 0.000 0.265 23 E C 0.857 177.452 176.600 -0.008 0.000 1.093 23 E CA 0.511 56.904 56.400 -0.010 0.000 0.922 23 E CB 0.296 29.986 29.700 -0.017 0.000 1.001 23 E HN 2.056 nan 8.360 nan 0.000 0.444 24 G N 2.842 111.650 108.800 0.013 0.000 2.314 24 G HA2 -0.326 3.634 3.960 0.000 0.000 0.292 24 G HA3 -0.326 3.634 3.960 0.000 0.000 0.292 24 G C -0.331 174.563 174.900 -0.011 0.000 1.059 24 G CA 0.564 45.665 45.100 0.001 0.000 0.982 24 G HN 0.860 nan 8.290 nan 0.000 0.505 25 Q N -1.129 118.662 119.800 -0.014 0.000 2.503 25 Q HA 0.503 4.843 4.340 0.000 0.000 0.268 25 Q C -1.800 174.144 176.000 -0.094 0.000 0.982 25 Q CA -1.138 54.635 55.803 -0.050 0.000 0.907 25 Q CB 1.294 29.998 28.738 -0.056 0.000 1.467 25 Q HN 0.645 nan 8.270 nan 0.000 0.394 26 L N 3.008 124.132 121.223 -0.165 0.000 2.265 26 L HA 0.476 4.816 4.340 0.000 0.000 0.288 26 L C -1.120 175.467 176.870 -0.472 0.000 1.058 26 L CA 0.525 55.155 54.840 -0.350 0.000 0.809 26 L CB 1.325 43.139 42.059 -0.408 0.000 1.179 26 L HN 0.703 nan 8.230 nan 0.000 0.429 27 Q N 4.357 123.844 119.800 -0.522 0.000 2.292 27 Q HA 0.290 4.630 4.340 0.000 0.000 0.270 27 Q C -1.502 174.247 176.000 -0.417 0.000 1.024 27 Q CA -0.589 54.979 55.803 -0.392 0.000 0.768 27 Q CB 1.215 29.843 28.738 -0.184 0.000 1.250 27 Q HN 0.747 nan 8.270 nan 0.000 0.447 28 W N 2.747 124.096 121.300 0.081 0.000 2.089 28 W HA 0.548 5.208 4.660 0.000 0.000 0.362 28 W C -0.395 176.168 176.519 0.074 0.000 1.362 28 W CA -0.486 56.922 57.345 0.104 0.000 1.460 28 W CB 0.675 30.220 29.460 0.141 0.000 1.204 28 W HN 0.407 nan 8.180 nan 0.000 0.657 29 L N 0.998 122.475 121.223 0.423 0.000 2.556 29 L HA 0.258 4.598 4.340 0.000 0.000 0.257 29 L C -0.380 176.613 176.870 0.206 0.000 0.955 29 L CA -0.518 54.461 54.840 0.232 0.000 0.850 29 L CB 1.661 43.825 42.059 0.174 0.000 1.398 29 L HN 0.676 nan 8.230 nan 0.000 0.412 30 N N 0.720 119.499 118.700 0.132 0.000 3.293 30 N HA 0.536 5.277 4.740 0.000 0.000 0.301 30 N C 0.456 176.012 175.510 0.077 0.000 1.491 30 N CA -0.038 53.076 53.050 0.107 0.000 0.769 30 N CB 0.120 38.651 38.487 0.074 0.000 2.393 30 N HN 0.573 nan 8.380 nan 0.000 0.487 31 R N -1.207 119.323 120.500 0.051 0.000 4.074 31 R HA -0.328 4.012 4.340 0.000 0.000 0.379 31 R C 0.359 176.676 176.300 0.029 0.000 0.711 31 R CA 1.509 57.630 56.100 0.035 0.000 1.712 31 R CB -1.577 28.742 30.300 0.032 0.000 2.173 31 R HN 0.596 nan 8.270 nan 0.000 0.449 32 R N 0.871 121.396 120.500 0.042 0.000 3.141 32 R HA 0.294 4.634 4.340 0.000 0.000 0.244 32 R C 1.932 178.236 176.300 0.007 0.000 1.161 32 R CA 0.913 57.033 56.100 0.034 0.000 1.091 32 R CB -0.149 30.189 30.300 0.063 0.000 0.957 32 R HN 0.332 nan 8.270 nan 0.000 0.512 33 A N 0.859 123.676 122.820 -0.006 0.000 1.873 33 A HA -0.212 4.108 4.320 0.000 0.000 0.219 33 A C 0.843 178.379 177.584 -0.079 0.000 1.269 33 A CA 2.009 54.022 52.037 -0.041 0.000 0.671 33 A CB -0.387 18.583 19.000 -0.051 0.000 0.842 33 A HN 0.723 nan 8.150 nan 0.000 0.460 34 N N -0.648 117.964 118.700 -0.145 0.000 2.765 34 N HA 0.462 5.202 4.740 0.000 0.000 0.277 34 N C -1.051 174.343 175.510 -0.194 0.000 1.750 34 N CA 0.542 53.463 53.050 -0.215 0.000 0.827 34 N CB 1.192 39.445 38.487 -0.389 0.000 1.200 34 N HN 0.432 nan 8.380 nan 0.000 0.494 35 A N 2.091 124.885 122.820 -0.044 0.000 2.923 35 A HA 0.439 4.759 4.320 0.000 0.000 0.343 35 A C -0.127 177.485 177.584 0.045 0.000 1.199 35 A CA -0.404 51.662 52.037 0.048 0.000 0.878 35 A CB -0.041 19.004 19.000 0.074 0.000 1.104 35 A HN 0.315 nan 8.150 nan 0.000 0.483 36 L N 1.032 122.288 121.223 0.055 0.000 2.371 36 L HA 0.536 4.877 4.340 0.000 0.000 0.272 36 L C -0.310 176.577 176.870 0.028 0.000 1.124 36 L CA -0.032 54.831 54.840 0.039 0.000 0.816 36 L CB 1.234 43.322 42.059 0.047 0.000 1.129 36 L HN 0.527 nan 8.230 nan 0.000 0.448 37 L N 2.805 124.037 121.223 0.016 0.000 2.482 37 L HA 0.718 5.058 4.340 0.000 0.000 0.269 37 L C -0.205 176.670 176.870 0.007 0.000 0.967 37 L CA 0.238 55.078 54.840 0.001 0.000 0.851 37 L CB 1.481 43.541 42.059 0.002 0.000 1.242 37 L HN 0.773 nan 8.230 nan 0.000 0.404 38 A N 2.751 125.576 122.820 0.008 0.000 3.754 38 A HA 0.526 4.846 4.320 0.000 0.000 0.177 38 A C -0.189 177.404 177.584 0.014 0.000 1.197 38 A CA -0.362 51.683 52.037 0.013 0.000 1.373 38 A CB 0.130 19.140 19.000 0.017 0.000 1.583 38 A HN 0.632 nan 8.150 nan 0.000 0.668 39 N N 0.902 119.613 118.700 0.019 0.000 2.670 39 N HA 0.377 5.117 4.740 0.000 0.000 0.296 39 N C 0.589 176.115 175.510 0.027 0.000 1.216 39 N CA 1.239 54.301 53.050 0.020 0.000 1.123 39 N CB -0.100 38.398 38.487 0.019 0.000 1.459 39 N HN 1.261 nan 8.380 nan 0.000 0.509 40 G N -1.147 107.664 108.800 0.019 0.000 2.176 40 G HA2 -0.268 3.693 3.960 0.000 0.000 0.232 40 G HA3 -0.268 3.693 3.960 0.000 0.000 0.232 40 G C -0.043 174.863 174.900 0.010 0.000 0.986 40 G CA -0.157 44.954 45.100 0.018 0.000 0.643 40 G HN 0.395 nan 8.290 nan 0.000 0.522 41 V N 1.007 120.925 119.914 0.005 0.000 2.488 41 V HA 0.570 4.690 4.120 0.000 0.000 0.277 41 V C 0.339 176.418 176.094 -0.026 0.000 1.046 41 V CA 0.242 62.528 62.300 -0.023 0.000 0.986 41 V CB 1.561 33.365 31.823 -0.032 0.000 0.989 41 V HN 0.443 nan 8.190 nan 0.000 0.475 42 E N 4.401 124.581 120.200 -0.034 0.000 2.199 42 E HA 0.446 4.796 4.350 0.000 0.000 0.265 42 E C -1.155 175.429 176.600 -0.027 0.000 0.882 42 E CA -0.545 55.843 56.400 -0.020 0.000 0.759 42 E CB 1.550 31.243 29.700 -0.011 0.000 1.148 42 E HN 0.621 nan 8.360 nan 0.000 0.412 43 L N 4.909 126.126 121.223 -0.010 0.000 2.312 43 L HA 0.528 4.868 4.340 0.000 0.000 0.281 43 L C -0.085 176.806 176.870 0.035 0.000 1.070 43 L CA -0.005 54.842 54.840 0.010 0.000 0.805 43 L CB 1.119 43.195 42.059 0.028 0.000 1.174 43 L HN 0.709 nan 8.230 nan 0.000 0.434 44 R N 2.163 122.693 120.500 0.050 0.000 2.271 44 R HA 0.253 4.593 4.340 0.000 0.000 0.117 44 R C -0.485 175.854 176.300 0.064 0.000 1.644 44 R CA 0.034 56.161 56.100 0.046 0.000 1.414 44 R CB -0.011 30.306 30.300 0.028 0.000 1.196 44 R HN 0.631 nan 8.270 nan 0.000 0.447 45 D N 1.318 121.754 120.400 0.060 0.000 2.713 45 D HA 0.220 4.860 4.640 0.000 0.000 0.229 45 D C -0.575 175.777 176.300 0.086 0.000 1.136 45 D CA 0.172 54.207 54.000 0.058 0.000 1.010 45 D CB -0.022 40.802 40.800 0.040 0.000 1.084 45 D HN 0.313 nan 8.370 nan 0.000 0.495 46 N N 1.196 119.973 118.700 0.128 0.000 2.850 46 N HA -0.200 4.540 4.740 0.000 0.000 0.249 46 N C -0.887 174.828 175.510 0.341 0.000 1.060 46 N CA 0.847 54.028 53.050 0.217 0.000 0.825 46 N CB -0.599 37.958 38.487 0.117 0.000 1.132 46 N HN 0.508 nan 8.380 nan 0.000 0.564 47 Q N -0.538 119.397 119.800 0.226 0.000 2.456 47 Q HA 0.558 4.898 4.340 0.000 0.000 0.283 47 Q C -0.885 175.164 176.000 0.082 0.000 1.084 47 Q CA -0.937 54.980 55.803 0.190 0.000 0.801 47 Q CB 1.522 30.329 28.738 0.115 0.000 1.434 47 Q HN -0.023 nan 8.270 nan 0.000 0.419 48 L N 1.635 122.861 121.223 0.004 0.000 2.265 48 L HA 0.375 4.715 4.340 0.000 0.000 0.289 48 L C -0.690 176.113 176.870 -0.112 0.000 1.033 48 L CA -0.454 54.313 54.840 -0.122 0.000 0.814 48 L CB 1.486 43.350 42.059 -0.326 0.000 1.203 48 L HN 0.417 nan 8.230 nan 0.000 0.423 49 V N 4.934 124.796 119.914 -0.086 0.000 2.432 49 V HA 0.257 4.377 4.120 0.000 0.000 0.275 49 V C 0.348 176.375 176.094 -0.112 0.000 1.043 49 V CA -0.744 61.508 62.300 -0.081 0.000 0.925 49 V CB 1.727 33.525 31.823 -0.042 0.000 0.985 49 V HN 0.413 nan 8.190 nan 0.000 0.466 50 V N 9.428 129.251 119.914 -0.151 0.000 2.521 50 V HA 0.113 4.233 4.120 0.000 0.000 0.286 50 V C -0.689 175.363 176.094 -0.069 0.000 1.034 50 V CA -0.586 61.599 62.300 -0.193 0.000 1.045 50 V CB 1.279 32.920 31.823 -0.303 0.000 0.974 50 V HN 0.818 nan 8.190 nan 0.000 0.480 51 P HA 0.006 nan 4.420 nan 0.000 0.217 51 P C 0.270 177.621 177.300 0.085 0.000 1.154 51 P CA 0.551 63.679 63.100 0.046 0.000 0.841 51 P CB 0.577 32.313 31.700 0.060 0.000 0.790 52 S N -0.772 115.034 115.700 0.176 0.000 2.570 52 S HA 0.331 4.802 4.470 0.000 0.000 0.286 52 S C -0.649 174.086 174.600 0.226 0.000 1.099 52 S CA -0.750 57.554 58.200 0.172 0.000 0.913 52 S CB 2.189 65.472 63.200 0.139 0.000 1.085 52 S HN -0.050 nan 8.310 nan 0.000 0.480 53 E N 0.394 120.677 120.200 0.139 0.000 2.259 53 E HA 0.538 4.888 4.350 0.000 0.000 0.281 53 E C 0.130 176.808 176.600 0.130 0.000 1.037 53 E CA -0.090 56.393 56.400 0.139 0.000 0.854 53 E CB 0.638 30.388 29.700 0.084 0.000 1.051 53 E HN 0.857 nan 8.360 nan 0.000 0.409 54 G N 2.371 111.277 108.800 0.177 0.000 2.313 54 G HA2 0.203 4.163 3.960 0.000 0.000 0.296 54 G HA3 0.203 4.163 3.960 0.000 0.000 0.296 54 G C -1.842 173.117 174.900 0.098 0.000 1.356 54 G CA -0.972 44.159 45.100 0.053 0.000 0.833 54 G HN 0.312 nan 8.290 nan 0.000 0.552 55 L N 0.117 121.329 121.223 -0.019 0.000 2.371 55 L HA 0.691 5.031 4.340 0.000 0.000 0.272 55 L C -0.493 176.332 176.870 -0.076 0.000 1.124 55 L CA -0.760 54.103 54.840 0.039 0.000 0.816 55 L CB 0.440 42.498 42.059 -0.003 0.000 1.129 55 L HN 0.521 nan 8.230 nan 0.000 0.448 56 Y N 2.172 122.511 120.300 0.065 0.000 2.570 56 Y HA 0.559 5.109 4.550 0.000 0.000 0.345 56 Y C -0.312 175.642 175.900 0.090 0.000 1.014 56 Y CA -0.736 57.401 58.100 0.062 0.000 1.063 56 Y CB 1.861 40.349 38.460 0.045 0.000 1.272 56 Y HN 0.312 nan 8.280 nan 0.000 0.477 57 L N 3.858 125.218 121.223 0.227 0.000 2.287 57 L HA 0.583 4.923 4.340 0.000 0.000 0.287 57 L C -1.265 175.751 176.870 0.243 0.000 1.022 57 L CA -0.416 54.556 54.840 0.221 0.000 0.814 57 L CB 0.562 42.746 42.059 0.209 0.000 1.217 57 L HN 0.537 nan 8.230 nan 0.000 0.420 58 I N 5.299 126.016 120.570 0.245 0.000 2.382 58 I HA 0.332 4.502 4.170 0.000 0.000 0.286 58 I C -0.898 175.323 176.117 0.173 0.000 1.002 58 I CA -0.691 60.685 61.300 0.127 0.000 1.135 58 I CB 1.046 39.148 38.000 0.170 0.000 1.288 58 I HN 0.445 nan 8.210 nan 0.000 0.448 59 Y N 3.464 123.840 120.300 0.128 0.000 2.602 59 Y HA 0.865 5.415 4.550 0.000 0.000 0.342 59 Y C -0.295 175.651 175.900 0.076 0.000 1.029 59 Y CA -1.432 56.707 58.100 0.066 0.000 1.080 59 Y CB 1.785 40.371 38.460 0.211 0.000 1.284 59 Y HN 0.446 nan 8.280 nan 0.000 0.485 60 S N 0.950 116.728 115.700 0.130 0.000 2.556 60 S HA 0.308 4.778 4.470 0.000 0.000 0.280 60 S C -2.126 172.458 174.600 -0.028 0.000 1.141 60 S CA -0.705 57.530 58.200 0.058 0.000 0.883 60 S CB 1.675 64.904 63.200 0.049 0.000 1.103 60 S HN 0.948 nan 8.310 nan 0.000 0.453 61 Q N 2.674 122.244 119.800 -0.384 0.000 2.394 61 Q HA 0.784 5.124 4.340 0.000 0.000 0.273 61 Q C -1.227 174.579 176.000 -0.324 0.000 1.089 61 Q CA -0.809 54.877 55.803 -0.194 0.000 0.812 61 Q CB 2.018 30.664 28.738 -0.153 0.000 1.353 61 Q HN 0.837 nan 8.270 nan 0.000 0.438 62 V N 0.159 119.884 119.914 -0.315 0.000 3.130 62 V HA 0.715 4.835 4.120 0.000 0.000 0.310 62 V C -1.211 174.676 176.094 -0.345 0.000 1.158 62 V CA -0.944 61.097 62.300 -0.431 0.000 1.029 62 V CB 2.123 33.494 31.823 -0.754 0.000 1.057 62 V HN 0.777 nan 8.190 nan 0.000 0.436 63 L N 1.254 122.212 121.223 -0.442 0.000 2.354 63 L HA 0.725 5.065 4.340 0.000 0.000 0.264 63 L C -1.439 175.214 176.870 -0.362 0.000 1.008 63 L CA -0.311 54.396 54.840 -0.222 0.000 0.819 63 L CB 2.451 44.443 42.059 -0.111 0.000 1.339 63 L HN 0.679 nan 8.230 nan 0.000 0.420 64 F N 1.872 121.866 119.950 0.074 0.000 2.565 64 F HA 0.530 5.057 4.527 0.000 0.000 0.313 64 F C -0.145 175.687 175.800 0.053 0.000 1.091 64 F CA -0.754 57.303 58.000 0.097 0.000 0.915 64 F CB 2.203 41.322 39.000 0.198 0.000 1.208 64 F HN 0.266 nan 8.300 nan 0.000 0.453 65 K N 1.695 122.085 120.400 -0.016 0.000 2.444 65 K HA 0.977 5.298 4.320 0.000 0.000 0.252 65 K C -1.096 174.846 176.600 -1.098 0.000 0.993 65 K CA -0.692 55.292 56.287 -0.505 0.000 0.847 65 K CB 2.038 34.399 32.500 -0.232 0.000 1.340 65 K HN 0.814 nan 8.250 nan 0.000 0.446 66 G N 0.229 108.016 108.800 -1.688 0.000 2.506 66 G HA2 0.343 4.303 3.960 0.000 0.000 0.292 66 G HA3 0.343 4.303 3.960 0.000 0.000 0.292 66 G C -1.956 172.223 174.900 -1.203 0.000 1.425 66 G CA -0.584 43.627 45.100 -1.482 0.000 0.788 66 G HN 0.505 nan 8.290 nan 0.000 0.490 67 Q N 0.098 119.553 119.800 -0.575 0.000 2.337 67 Q HA 0.516 4.856 4.340 0.000 0.000 0.260 67 Q C 0.053 176.003 176.000 -0.084 0.000 0.982 67 Q CA 0.174 55.786 55.803 -0.317 0.000 0.734 67 Q CB 1.279 29.896 28.738 -0.202 0.000 1.272 67 Q HN 2.244 nan 8.270 nan 0.000 0.461 68 G N 1.342 110.175 108.800 0.055 0.000 2.731 68 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 68 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 68 G C -0.674 174.404 174.900 0.297 0.000 1.395 68 G CA -0.551 44.642 45.100 0.156 0.000 0.870 68 G HN 0.683 nan 8.290 nan 0.000 0.591 69 c N 4.878 123.596 118.600 0.196 0.000 2.298 69 c HA 0.742 5.312 4.570 0.000 0.000 0.323 69 c C -0.297 173.848 174.090 0.091 0.000 1.284 69 c CA -0.247 56.163 56.329 0.136 0.000 1.577 69 c CB 1.266 43.780 42.510 0.007 0.000 2.249 69 c HN 0.850 nan 8.230 nan 0.000 0.497 70 P HA 0.134 nan 4.420 nan 0.000 0.320 70 P C -0.090 177.244 177.300 0.058 0.000 1.402 70 P CA 0.035 63.189 63.100 0.090 0.000 0.873 70 P CB 0.266 32.043 31.700 0.128 0.000 2.179 71 S N -0.370 115.363 115.700 0.056 0.000 2.430 71 S HA 0.173 4.643 4.470 0.000 0.000 0.282 71 S C 1.198 175.827 174.600 0.049 0.000 1.186 71 S CA 0.610 58.837 58.200 0.045 0.000 1.060 71 S CB -1.444 61.779 63.200 0.039 0.000 0.966 71 S HN 0.626 nan 8.310 nan 0.000 0.501 72 T N 4.034 118.620 114.554 0.053 0.000 11.348 72 T HA -0.366 3.984 4.350 0.000 0.000 0.418 72 T C 0.116 174.927 174.700 0.184 0.000 1.441 72 T CA 2.523 64.680 62.100 0.096 0.000 2.408 72 T CB -0.990 67.918 68.868 0.066 0.000 2.894 72 T HN 0.823 nan 8.240 nan 0.000 0.989 73 H N -0.119 118.928 119.070 -0.039 0.000 3.108 73 H HA 0.563 5.119 4.556 0.000 0.000 0.301 73 H C 0.593 175.889 175.328 -0.054 0.000 1.139 73 H CA 0.069 56.082 56.048 -0.059 0.000 1.552 73 H CB 1.278 31.009 29.762 -0.052 0.000 1.663 73 H HN 0.112 nan 8.280 nan 0.000 0.517 74 V N 2.368 122.047 119.914 -0.393 0.000 2.273 74 V HA -0.102 4.019 4.120 0.000 0.000 0.242 74 V C 0.162 176.135 176.094 -0.202 0.000 1.035 74 V CA 0.303 62.469 62.300 -0.223 0.000 1.013 74 V CB -0.385 31.285 31.823 -0.256 0.000 0.652 74 V HN 0.653 nan 8.190 nan 0.000 0.452 75 L N 1.007 122.052 121.223 -0.297 0.000 3.040 75 L HA -0.151 4.189 4.340 0.000 0.000 0.594 75 L C -0.812 175.937 176.870 -0.200 0.000 1.002 75 L CA 0.180 54.897 54.840 -0.205 0.000 1.305 75 L CB -1.701 40.301 42.059 -0.094 0.000 1.539 75 L HN 0.151 nan 8.230 nan 0.000 0.746 76 L N 3.221 124.254 121.223 -0.316 0.000 2.307 76 L HA 0.786 5.126 4.340 0.000 0.000 0.282 76 L C 0.924 177.677 176.870 -0.196 0.000 1.051 76 L CA -0.018 54.550 54.840 -0.453 0.000 0.804 76 L CB 1.691 43.117 42.059 -1.055 0.000 1.197 76 L HN 0.826 nan 8.230 nan 0.000 0.431 77 T N -1.029 113.505 114.554 -0.033 0.000 2.893 77 T HA 0.493 4.843 4.350 0.000 0.000 0.291 77 T C -0.684 174.165 174.700 0.247 0.000 1.028 77 T CA -0.630 61.516 62.100 0.076 0.000 0.995 77 T CB 1.719 70.614 68.868 0.045 0.000 1.051 77 T HN 0.657 nan 8.240 nan 0.000 0.470 78 H N 1.500 120.621 119.070 0.086 0.000 2.970 78 H HA 0.433 4.989 4.556 0.000 0.000 0.315 78 H C -1.218 174.110 175.328 0.001 0.000 0.992 78 H CA -0.610 55.486 56.048 0.079 0.000 1.363 78 H CB 1.059 30.889 29.762 0.113 0.000 1.532 78 H HN 0.747 nan 8.280 nan 0.000 0.514 79 T N 6.791 121.181 114.554 -0.273 0.000 2.812 79 T HA 0.353 4.703 4.350 0.000 0.000 0.282 79 T C 0.337 174.812 174.700 -0.374 0.000 0.990 79 T CA -0.580 61.348 62.100 -0.286 0.000 0.960 79 T CB 1.176 69.965 68.868 -0.132 0.000 0.948 79 T HN 0.438 nan 8.240 nan 0.000 0.438 80 I N 2.683 123.024 120.570 -0.381 0.000 2.359 80 I HA 0.449 4.619 4.170 0.000 0.000 0.294 80 I C 0.322 176.288 176.117 -0.252 0.000 0.987 80 I CA -0.381 60.713 61.300 -0.344 0.000 1.225 80 I CB 1.407 39.219 38.000 -0.313 0.000 1.366 80 I HN 0.545 nan 8.210 nan 0.000 0.466 81 S N 5.158 120.736 115.700 -0.202 0.000 2.634 81 S HA 0.658 5.128 4.470 0.000 0.000 0.296 81 S C -0.607 173.888 174.600 -0.174 0.000 1.104 81 S CA -0.844 57.246 58.200 -0.182 0.000 0.920 81 S CB 2.344 65.466 63.200 -0.130 0.000 1.111 81 S HN 0.606 nan 8.310 nan 0.000 0.493 82 R N 1.252 121.631 120.500 -0.201 0.000 2.451 82 R HA 0.584 4.924 4.340 0.000 0.000 0.307 82 R C -1.383 174.814 176.300 -0.173 0.000 0.965 82 R CA -0.484 55.496 56.100 -0.200 0.000 0.865 82 R CB 0.607 30.740 30.300 -0.278 0.000 1.174 82 R HN 0.716 nan 8.270 nan 0.000 0.455 83 I N 4.413 124.914 120.570 -0.116 0.000 2.313 83 I HA 0.477 4.647 4.170 0.000 0.000 0.286 83 I C -0.416 175.654 176.117 -0.079 0.000 1.091 83 I CA -0.216 61.029 61.300 -0.090 0.000 1.216 83 I CB 0.821 38.790 38.000 -0.051 0.000 1.434 83 I HN 0.841 nan 8.210 nan 0.000 0.487 84 A N 5.188 127.944 122.820 -0.107 0.000 2.407 84 A HA 0.233 4.553 4.320 0.000 0.000 0.248 84 A C 0.983 178.588 177.584 0.036 0.000 1.082 84 A CA -0.341 51.662 52.037 -0.057 0.000 0.785 84 A CB 1.135 20.074 19.000 -0.101 0.000 1.020 84 A HN 0.647 nan 8.150 nan 0.000 0.489 85 V N 1.909 121.853 119.914 0.048 0.000 3.383 85 V HA -0.119 4.001 4.120 0.000 0.000 0.272 85 V C 1.786 177.929 176.094 0.081 0.000 1.181 85 V CA 2.414 64.746 62.300 0.053 0.000 1.171 85 V CB -0.835 31.010 31.823 0.036 0.000 0.800 85 V HN 1.097 nan 8.190 nan 0.000 0.515 86 S N -1.735 114.053 115.700 0.146 0.000 3.249 86 S HA 0.148 4.618 4.470 0.000 0.000 0.237 86 S C 0.873 175.576 174.600 0.170 0.000 1.007 86 S CA -0.121 58.148 58.200 0.115 0.000 0.811 86 S CB -0.142 63.101 63.200 0.073 0.000 0.832 86 S HN 0.507 nan 8.310 nan 0.000 0.573 87 Y N 2.753 123.050 120.300 -0.005 0.000 2.570 87 Y HA 0.472 5.022 4.550 0.000 0.000 0.336 87 Y C 0.505 176.398 175.900 -0.011 0.000 1.284 87 Y CA -0.878 57.218 58.100 -0.006 0.000 1.761 87 Y CB -0.506 37.950 38.460 -0.007 0.000 1.724 87 Y HN 0.270 nan 8.280 nan 0.000 0.455 88 Q N 3.442 123.319 119.800 0.127 0.000 2.513 88 Q HA 0.168 4.508 4.340 0.000 0.000 0.227 88 Q C -0.614 175.406 176.000 0.035 0.000 1.257 88 Q CA 0.286 56.124 55.803 0.058 0.000 0.915 88 Q CB 0.475 29.239 28.738 0.044 0.000 1.507 88 Q HN 0.787 nan 8.270 nan 0.000 0.543 89 T N 1.519 116.078 114.554 0.009 0.000 2.770 89 T HA 0.116 4.467 4.350 0.000 0.000 0.323 89 T C -1.650 173.019 174.700 -0.053 0.000 1.683 89 T CA -0.807 61.288 62.100 -0.009 0.000 1.024 89 T CB 1.151 70.027 68.868 0.015 0.000 1.557 89 T HN 0.452 nan 8.240 nan 0.000 0.494 90 K N 3.092 123.460 120.400 -0.052 0.000 2.110 90 K HA 0.530 4.850 4.320 0.000 0.000 0.260 90 K C 0.056 176.594 176.600 -0.103 0.000 1.126 90 K CA -0.295 55.945 56.287 -0.077 0.000 1.005 90 K CB -0.512 31.956 32.500 -0.054 0.000 1.336 90 K HN 0.392 nan 8.250 nan 0.000 0.369 91 V N 2.806 122.624 119.914 -0.161 0.000 3.441 91 V HA 0.128 4.248 4.120 0.000 0.000 0.300 91 V C 0.147 176.140 176.094 -0.169 0.000 1.062 91 V CA -0.764 61.436 62.300 -0.167 0.000 1.064 91 V CB 1.341 33.006 31.823 -0.264 0.000 1.197 91 V HN 0.722 nan 8.190 nan 0.000 0.451 92 N N -0.248 118.361 118.700 -0.151 0.000 2.399 92 N HA 0.459 5.199 4.740 0.000 0.000 0.280 92 N C 0.233 175.634 175.510 -0.180 0.000 1.008 92 N CA -0.431 52.531 53.050 -0.148 0.000 0.894 92 N CB 1.247 39.677 38.487 -0.094 0.000 1.273 92 N HN 0.576 nan 8.380 nan 0.000 0.486 93 L N 2.244 123.314 121.223 -0.255 0.000 2.286 93 L HA 0.383 4.723 4.340 0.000 0.000 0.203 93 L C -0.178 176.589 176.870 -0.172 0.000 1.068 93 L CA 0.592 55.211 54.840 -0.368 0.000 0.811 93 L CB 0.111 41.757 42.059 -0.690 0.000 0.989 93 L HN 0.415 nan 8.230 nan 0.000 0.467 94 L N -1.780 119.354 121.223 -0.147 0.000 2.465 94 L HA 0.525 4.865 4.340 0.000 0.000 0.257 94 L C -0.813 175.980 176.870 -0.129 0.000 0.988 94 L CA -0.282 54.515 54.840 -0.070 0.000 0.827 94 L CB 2.272 44.300 42.059 -0.050 0.000 1.397 94 L HN -0.229 nan 8.230 nan 0.000 0.410 95 S N 0.719 116.368 115.700 -0.085 0.000 2.543 95 S HA 0.909 5.380 4.470 0.000 0.000 0.274 95 S C -1.979 172.608 174.600 -0.022 0.000 1.149 95 S CA -0.033 58.119 58.200 -0.081 0.000 0.866 95 S CB 1.899 65.063 63.200 -0.060 0.000 1.111 95 S HN 0.939 nan 8.310 nan 0.000 0.457 96 A N 3.473 126.300 122.820 0.013 0.000 2.547 96 A HA 0.815 5.136 4.320 0.000 0.000 0.297 96 A C -1.396 176.217 177.584 0.048 0.000 1.056 96 A CA -0.638 51.426 52.037 0.045 0.000 0.688 96 A CB 1.031 20.081 19.000 0.084 0.000 1.282 96 A HN 0.747 nan 8.150 nan 0.000 0.400 97 I N 0.504 121.086 120.570 0.021 0.000 2.693 97 I HA 0.654 4.824 4.170 0.000 0.000 0.303 97 I C -0.325 175.775 176.117 -0.028 0.000 1.025 97 I CA -0.993 60.303 61.300 -0.008 0.000 1.086 97 I CB 2.309 40.298 38.000 -0.019 0.000 1.268 97 I HN 0.637 nan 8.210 nan 0.000 0.440 98 K N 2.877 123.225 120.400 -0.086 0.000 2.507 98 K HA 0.367 4.687 4.320 0.000 0.000 0.251 98 K C -0.853 175.620 176.600 -0.212 0.000 0.943 98 K CA -0.396 55.822 56.287 -0.114 0.000 0.794 98 K CB 1.759 34.204 32.500 -0.092 0.000 1.188 98 K HN 0.699 nan 8.250 nan 0.000 0.428 99 S N 4.786 120.366 115.700 -0.199 0.000 2.438 99 S HA 0.501 4.971 4.470 0.000 0.000 0.293 99 S C -1.649 172.723 174.600 -0.379 0.000 1.141 99 S CA -1.011 57.014 58.200 -0.293 0.000 1.080 99 S CB 0.976 64.066 63.200 -0.184 0.000 0.978 99 S HN 0.519 nan 8.310 nan 0.000 0.479 100 P HA 0.077 nan 4.420 nan 0.000 0.215 100 P C 0.434 177.342 177.300 -0.654 0.000 1.173 100 P CA 0.097 62.681 63.100 -0.860 0.000 0.663 100 P CB -0.688 30.002 31.700 -1.684 0.000 0.720 101 c N -0.718 117.429 118.600 -0.754 0.000 2.593 101 c HA 0.541 5.111 4.570 0.000 0.000 0.409 101 c C 0.552 174.487 174.090 -0.258 0.000 1.304 101 c CA -0.595 55.487 56.329 -0.412 0.000 2.007 101 c CB -0.903 41.387 42.510 -0.366 0.000 2.614 101 c HN 0.373 nan 8.230 nan 0.000 0.585 102 Q N 3.107 122.826 119.800 -0.135 0.000 2.509 102 Q HA 0.512 4.852 4.340 0.000 0.000 0.230 102 Q C 0.113 176.093 176.000 -0.033 0.000 1.089 102 Q CA 0.188 55.971 55.803 -0.033 0.000 0.901 102 Q CB -0.052 28.671 28.738 -0.026 0.000 1.208 102 Q HN 0.869 nan 8.270 nan 0.000 0.529 103 R N 1.686 122.173 120.500 -0.020 0.000 3.645 103 R HA -0.316 4.024 4.340 0.000 0.000 0.571 103 R C 0.018 176.307 176.300 -0.019 0.000 0.241 103 R CA 1.059 57.152 56.100 -0.012 0.000 1.765 103 R CB -0.477 29.822 30.300 -0.002 0.000 0.977 103 R HN 0.864 nan 8.270 nan 0.000 0.578 104 E N -2.652 117.547 120.200 -0.002 0.000 2.089 104 E HA -0.126 4.224 4.350 0.000 0.000 0.202 104 E C -0.984 175.625 176.600 0.016 0.000 0.803 104 E CA 1.261 57.666 56.400 0.008 0.000 1.970 104 E CB -0.783 28.926 29.700 0.016 0.000 3.879 104 E HN 0.880 nan 8.360 nan 0.000 0.756 105 T N -0.206 114.361 114.554 0.022 0.000 3.882 105 T HA -0.163 4.188 4.350 0.000 0.000 0.366 105 T C -2.080 172.637 174.700 0.028 0.000 0.760 105 T CA 0.980 63.097 62.100 0.028 0.000 1.931 105 T CB -1.456 67.425 68.868 0.022 0.000 1.807 105 T HN 0.317 nan 8.240 nan 0.000 0.790 106 P HA 0.206 nan 4.420 nan 0.000 0.240 106 P C 1.231 178.544 177.300 0.020 0.000 1.190 106 P CA 0.572 63.688 63.100 0.027 0.000 0.781 106 P CB 0.189 31.909 31.700 0.034 0.000 0.931 107 E N -0.403 119.809 120.200 0.019 0.000 3.031 107 E HA -0.358 3.992 4.350 0.000 0.000 0.287 107 E C 1.738 178.346 176.600 0.012 0.000 1.154 107 E CA 1.698 58.106 56.400 0.015 0.000 1.428 107 E CB -1.237 28.471 29.700 0.013 0.000 1.298 107 E HN 0.348 nan 8.360 nan 0.000 0.326 108 G N -0.283 108.524 108.800 0.012 0.000 2.404 108 G HA2 0.092 4.052 3.960 0.000 0.000 0.215 108 G HA3 0.092 4.052 3.960 0.000 0.000 0.215 108 G C 0.401 175.307 174.900 0.011 0.000 1.174 108 G CA 0.781 45.887 45.100 0.010 0.000 0.780 108 G HN 0.541 nan 8.290 nan 0.000 0.537 109 A N -0.433 122.394 122.820 0.012 0.000 2.599 109 A HA 0.578 4.898 4.320 0.000 0.000 0.281 109 A C 0.424 178.017 177.584 0.015 0.000 1.137 109 A CA -0.083 51.962 52.037 0.012 0.000 0.767 109 A CB 1.170 20.177 19.000 0.012 0.000 1.266 109 A HN 0.201 nan 8.150 nan 0.000 0.420 110 E N 2.908 123.117 120.200 0.015 0.000 1.994 110 E HA 0.040 4.390 4.350 0.000 0.000 0.197 110 E C 0.971 177.584 176.600 0.021 0.000 0.982 110 E CA 1.101 57.513 56.400 0.019 0.000 0.855 110 E CB 0.071 29.781 29.700 0.017 0.000 0.806 110 E HN 0.793 nan 8.360 nan 0.000 0.495 111 A N 2.212 125.039 122.820 0.011 0.000 2.923 111 A HA 0.170 4.490 4.320 0.000 0.000 0.306 111 A C -0.380 177.196 177.584 -0.012 0.000 1.542 111 A CA -0.408 51.631 52.037 0.003 0.000 1.225 111 A CB -0.532 18.462 19.000 -0.011 0.000 1.147 111 A HN 0.275 nan 8.150 nan 0.000 0.542 112 K N 2.027 122.429 120.400 0.004 0.000 2.185 112 K HA 0.563 4.883 4.320 0.000 0.000 0.271 112 K C -2.858 173.717 176.600 -0.041 0.000 1.013 112 K CA -1.731 54.552 56.287 -0.005 0.000 0.943 112 K CB 1.025 33.536 32.500 0.020 0.000 0.998 112 K HN 0.265 nan 8.250 nan 0.000 0.468 113 P HA 0.140 nan 4.420 nan 0.000 0.282 113 P C -0.906 176.216 177.300 -0.296 0.000 1.249 113 P CA -0.467 62.454 63.100 -0.299 0.000 0.806 113 P CB 0.406 31.926 31.700 -0.300 0.000 0.984 114 W N 1.951 123.001 121.300 -0.416 0.000 2.864 114 W HA 0.575 5.235 4.660 0.000 0.000 0.343 114 W C -2.223 173.980 176.519 -0.526 0.000 1.109 114 W CA -1.158 55.984 57.345 -0.338 0.000 1.192 114 W CB 0.695 30.031 29.460 -0.206 0.000 1.426 114 W HN 0.292 nan 8.180 nan 0.000 0.529 115 Y N 1.162 121.633 120.300 0.286 0.000 2.331 115 Y HA 0.237 4.787 4.550 0.000 0.000 0.326 115 Y C -0.100 175.960 175.900 0.266 0.000 1.020 115 Y CA -0.892 57.327 58.100 0.198 0.000 1.136 115 Y CB 1.960 40.468 38.460 0.080 0.000 1.157 115 Y HN 0.234 nan 8.280 nan 0.000 0.444 116 E N 5.735 126.211 120.200 0.461 0.000 2.129 116 E HA 0.301 4.651 4.350 0.000 0.000 0.268 116 E C -2.828 173.955 176.600 0.306 0.000 0.900 116 E CA -2.169 54.420 56.400 0.316 0.000 0.755 116 E CB 2.137 31.962 29.700 0.209 0.000 1.117 116 E HN 0.256 nan 8.360 nan 0.000 0.410 117 P HA 0.372 nan 4.420 nan 0.000 0.292 117 P C -0.233 177.174 177.300 0.178 0.000 1.326 117 P CA -0.304 62.894 63.100 0.163 0.000 0.787 117 P CB 0.890 32.658 31.700 0.114 0.000 0.903 118 I N 4.772 125.450 120.570 0.181 0.000 2.377 118 I HA 0.340 4.510 4.170 0.000 0.000 0.293 118 I C -0.231 176.018 176.117 0.221 0.000 0.987 118 I CA -0.975 60.447 61.300 0.204 0.000 1.185 118 I CB 1.274 39.426 38.000 0.254 0.000 1.341 118 I HN 0.358 nan 8.210 nan 0.000 0.455 119 Y N 7.051 127.417 120.300 0.110 0.000 2.485 119 Y HA 0.750 5.300 4.550 0.000 0.000 0.345 119 Y C -1.642 174.348 175.900 0.150 0.000 0.998 119 Y CA -0.920 57.246 58.100 0.110 0.000 1.059 119 Y CB 1.532 40.047 38.460 0.091 0.000 1.234 119 Y HN 0.403 nan 8.280 nan 0.000 0.461 120 L N 3.042 123.864 121.223 -0.668 0.000 2.424 120 L HA 0.931 5.271 4.340 0.000 0.000 0.258 120 L C -0.722 175.855 176.870 -0.487 0.000 0.995 120 L CA -0.357 54.248 54.840 -0.391 0.000 0.821 120 L CB 2.677 44.621 42.059 -0.192 0.000 1.383 120 L HN 0.840 nan 8.230 nan 0.000 0.410 121 G N 0.325 109.024 108.800 -0.169 0.000 2.318 121 G HA2 0.591 4.551 3.960 0.000 0.000 0.306 121 G HA3 0.591 4.551 3.960 0.000 0.000 0.306 121 G C -1.327 173.634 174.900 0.102 0.000 1.696 121 G CA 0.068 45.169 45.100 0.001 0.000 0.905 121 G HN 0.928 nan 8.290 nan 0.000 0.700 122 G N -1.005 107.904 108.800 0.181 0.000 2.576 122 G HA2 0.700 4.660 3.960 0.000 0.000 0.290 122 G HA3 0.700 4.660 3.960 0.000 0.000 0.290 122 G C -1.336 173.488 174.900 -0.127 0.000 1.442 122 G CA -0.288 44.821 45.100 0.015 0.000 0.792 122 G HN 1.310 nan 8.290 nan 0.000 0.491 123 V N 0.589 120.293 119.914 -0.350 0.000 2.432 123 V HA 0.679 4.799 4.120 0.000 0.000 0.275 123 V C -0.645 175.076 176.094 -0.622 0.000 1.043 123 V CA -0.163 61.974 62.300 -0.271 0.000 0.925 123 V CB 0.337 32.080 31.823 -0.132 0.000 0.985 123 V HN 0.502 nan 8.190 nan 0.000 0.466 124 F N 1.664 121.661 119.950 0.078 0.000 2.603 124 F HA 0.476 5.003 4.527 0.000 0.000 0.317 124 F C 0.183 176.049 175.800 0.109 0.000 1.066 124 F CA -0.764 57.280 58.000 0.073 0.000 0.941 124 F CB 1.896 40.924 39.000 0.047 0.000 1.291 124 F HN 0.341 nan 8.300 nan 0.000 0.472 125 Q N 3.614 123.573 119.800 0.266 0.000 2.509 125 Q HA 0.418 4.759 4.340 0.000 0.000 0.230 125 Q C -1.338 174.792 176.000 0.217 0.000 1.089 125 Q CA -0.151 55.779 55.803 0.211 0.000 0.901 125 Q CB 0.447 29.272 28.738 0.145 0.000 1.208 125 Q HN 0.744 nan 8.270 nan 0.000 0.529 126 L N 1.771 123.145 121.223 0.251 0.000 2.488 126 L HA 0.432 4.772 4.340 0.000 0.000 0.249 126 L C 0.577 177.515 176.870 0.113 0.000 1.151 126 L CA -0.445 54.458 54.840 0.104 0.000 0.806 126 L CB 0.686 42.672 42.059 -0.122 0.000 1.261 126 L HN 0.568 nan 8.230 nan 0.000 0.484 127 E N -0.429 119.799 120.200 0.047 0.000 2.393 127 E HA 0.290 4.640 4.350 0.000 0.000 0.265 127 E C -1.324 175.291 176.600 0.026 0.000 0.941 127 E CA -1.095 55.342 56.400 0.061 0.000 0.801 127 E CB 2.022 31.758 29.700 0.060 0.000 1.313 127 E HN 0.282 nan 8.360 nan 0.000 0.435 128 K N 0.027 120.449 120.400 0.037 0.000 2.401 128 K HA 0.188 4.509 4.320 0.000 0.000 0.278 128 K C 0.659 177.259 176.600 0.001 0.000 1.018 128 K CA 1.174 57.472 56.287 0.018 0.000 0.981 128 K CB 0.141 32.658 32.500 0.029 0.000 0.933 128 K HN 0.732 nan 8.250 nan 0.000 0.477 129 G N 3.178 111.968 108.800 -0.017 0.000 2.234 129 G HA2 -0.275 3.685 3.960 0.000 0.000 0.235 129 G HA3 -0.275 3.685 3.960 0.000 0.000 0.235 129 G C -0.563 174.319 174.900 -0.030 0.000 0.997 129 G CA 0.311 45.401 45.100 -0.017 0.000 0.623 129 G HN 0.867 nan 8.290 nan 0.000 0.514 130 D N 1.155 121.527 120.400 -0.046 0.000 2.304 130 D HA 0.576 5.216 4.640 0.000 0.000 0.250 130 D C 0.832 177.083 176.300 -0.082 0.000 1.107 130 D CA -0.691 53.275 54.000 -0.056 0.000 0.885 130 D CB 0.689 41.452 40.800 -0.061 0.000 1.192 130 D HN 0.361 nan 8.370 nan 0.000 0.436 131 R N 1.965 122.427 120.500 -0.063 0.000 2.615 131 R HA 0.384 4.724 4.340 0.000 0.000 0.270 131 R C -0.367 175.893 176.300 -0.067 0.000 1.081 131 R CA -0.720 55.346 56.100 -0.056 0.000 1.154 131 R CB 0.323 30.610 30.300 -0.021 0.000 1.063 131 R HN 0.516 nan 8.270 nan 0.000 0.519 132 L N 1.339 122.541 121.223 -0.034 0.000 2.333 132 L HA 0.348 4.689 4.340 0.000 0.000 0.280 132 L C -0.107 176.868 176.870 0.176 0.000 1.004 132 L CA -0.280 54.581 54.840 0.035 0.000 0.820 132 L CB 1.890 43.980 42.059 0.052 0.000 1.247 132 L HN 0.608 nan 8.230 nan 0.000 0.416 133 S N 2.008 117.760 115.700 0.087 0.000 2.578 133 S HA 0.773 5.243 4.470 0.000 0.000 0.301 133 S C 0.091 174.588 174.600 -0.171 0.000 1.091 133 S CA -0.532 57.711 58.200 0.071 0.000 1.032 133 S CB 2.066 65.280 63.200 0.022 0.000 1.064 133 S HN 0.663 nan 8.310 nan 0.000 0.508 134 A N 2.460 125.135 122.820 -0.241 0.000 3.105 134 A HA 0.580 4.900 4.320 0.000 0.000 0.336 134 A C -0.620 176.972 177.584 0.013 0.000 1.042 134 A CA -0.738 51.052 52.037 -0.411 0.000 0.851 134 A CB -0.048 18.230 19.000 -1.204 0.000 1.068 134 A HN 0.681 nan 8.150 nan 0.000 0.477 135 E N 0.513 120.716 120.200 0.005 0.000 2.283 135 E HA 0.623 4.973 4.350 0.000 0.000 0.267 135 E C -0.069 176.632 176.600 0.167 0.000 1.045 135 E CA -0.472 55.969 56.400 0.068 0.000 0.884 135 E CB 1.417 31.133 29.700 0.028 0.000 1.106 135 E HN 0.660 nan 8.360 nan 0.000 0.408 136 I N -0.843 119.823 120.570 0.160 0.000 2.525 136 I HA 0.411 4.581 4.170 0.000 0.000 0.301 136 I C 0.673 176.890 176.117 0.166 0.000 0.992 136 I CA -0.985 60.460 61.300 0.241 0.000 1.162 136 I CB 1.537 39.717 38.000 0.300 0.000 1.332 136 I HN 0.394 nan 8.210 nan 0.000 0.458 137 N N 3.899 122.695 118.700 0.161 0.000 2.416 137 N HA -0.059 4.681 4.740 0.000 0.000 0.177 137 N C 0.522 176.093 175.510 0.101 0.000 1.036 137 N CA 0.671 53.776 53.050 0.093 0.000 0.901 137 N CB -0.011 38.508 38.487 0.054 0.000 0.976 137 N HN 0.702 nan 8.380 nan 0.000 0.444 138 R N 1.045 121.657 120.500 0.188 0.000 2.868 138 R HA 0.274 4.614 4.340 0.000 0.000 0.289 138 R C -1.717 174.723 176.300 0.235 0.000 1.443 138 R CA -1.613 54.590 56.100 0.173 0.000 1.651 138 R CB 1.200 31.619 30.300 0.198 0.000 1.242 138 R HN 0.097 nan 8.270 nan 0.000 0.621 139 P HA -0.261 nan 4.420 nan 0.000 0.218 139 P C 0.226 177.554 177.300 0.046 0.000 1.150 139 P CA 1.523 64.667 63.100 0.074 0.000 0.841 139 P CB 0.294 32.011 31.700 0.029 0.000 0.784 140 D N -0.912 119.466 120.400 -0.036 0.000 2.221 140 D HA -0.220 4.420 4.640 0.000 0.000 0.204 140 D C 1.600 177.848 176.300 -0.087 0.000 0.982 140 D CA 1.181 55.109 54.000 -0.120 0.000 0.857 140 D CB -1.705 38.932 40.800 -0.272 0.000 0.934 140 D HN 0.392 nan 8.370 nan 0.000 0.475 141 Y N 0.139 120.522 120.300 0.139 0.000 2.470 141 Y HA 0.235 4.786 4.550 0.000 0.000 0.302 141 Y C 0.765 176.746 175.900 0.135 0.000 1.194 141 Y CA -0.823 57.397 58.100 0.201 0.000 1.271 141 Y CB 0.146 38.865 38.460 0.432 0.000 1.092 141 Y HN -0.156 nan 8.280 nan 0.000 0.513 142 L N 1.171 122.409 121.223 0.025 0.000 2.371 142 L HA 0.144 4.484 4.340 0.000 0.000 0.272 142 L C -0.326 176.250 176.870 -0.489 0.000 1.124 142 L CA -0.769 53.851 54.840 -0.366 0.000 0.816 142 L CB 0.769 42.477 42.059 -0.584 0.000 1.129 142 L HN 0.057 nan 8.230 nan 0.000 0.448 143 L N 3.345 124.252 121.223 -0.526 0.000 2.331 143 L HA 0.291 4.631 4.340 0.000 0.000 0.278 143 L C -0.725 175.796 176.870 -0.583 0.000 1.106 143 L CA 0.512 55.136 54.840 -0.359 0.000 0.824 143 L CB 0.469 42.436 42.059 -0.153 0.000 1.142 143 L HN 0.279 nan 8.230 nan 0.000 0.443 144 F N 4.587 124.547 119.950 0.017 0.000 2.593 144 F HA 0.493 5.020 4.527 0.000 0.000 0.336 144 F C 0.555 176.366 175.800 0.019 0.000 1.491 144 F CA -0.291 57.718 58.000 0.014 0.000 1.114 144 F CB 0.681 39.683 39.000 0.003 0.000 1.468 144 F HN 0.563 nan 8.300 nan 0.000 0.579 145 A N 0.037 122.951 122.820 0.156 0.000 2.671 145 A HA 0.523 4.843 4.320 0.000 0.000 0.265 145 A C 0.035 177.664 177.584 0.075 0.000 1.148 145 A CA 0.003 52.100 52.037 0.101 0.000 0.977 145 A CB 0.312 19.352 19.000 0.067 0.000 1.242 145 A HN 0.316 nan 8.150 nan 0.000 0.591 146 E N -1.049 119.206 120.200 0.091 0.000 2.290 146 E HA 0.374 4.724 4.350 0.000 0.000 0.274 146 E C 0.088 176.756 176.600 0.114 0.000 0.889 146 E CA -0.250 56.191 56.400 0.069 0.000 0.760 146 E CB 2.003 31.722 29.700 0.031 0.000 1.206 146 E HN 0.036 nan 8.360 nan 0.000 0.419 147 S N 1.719 117.486 115.700 0.111 0.000 2.486 147 S HA 0.091 4.561 4.470 0.000 0.000 0.220 147 S C 1.165 175.877 174.600 0.187 0.000 1.011 147 S CA 0.491 58.786 58.200 0.157 0.000 0.921 147 S CB 0.169 63.444 63.200 0.125 0.000 0.785 147 S HN 0.595 nan 8.310 nan 0.000 0.517 148 G N 1.762 110.640 108.800 0.130 0.000 3.316 148 G HA2 0.386 4.346 3.960 0.000 0.000 0.255 148 G HA3 0.386 4.346 3.960 0.000 0.000 0.255 148 G C 0.329 175.354 174.900 0.209 0.000 0.880 148 G CA -0.038 45.142 45.100 0.135 0.000 1.956 148 G HN 0.688 nan 8.290 nan 0.000 0.634 149 Q N -0.878 119.116 119.800 0.322 0.000 2.035 149 Q HA 0.291 4.631 4.340 0.000 0.000 0.158 149 Q C -0.046 176.112 176.000 0.265 0.000 0.557 149 Q CA -0.237 55.720 55.803 0.257 0.000 0.817 149 Q CB 0.915 29.719 28.738 0.111 0.000 1.066 149 Q HN 0.276 nan 8.270 nan 0.000 0.353 150 V N 2.752 122.820 119.914 0.258 0.000 2.384 150 V HA 0.693 4.813 4.120 0.000 0.000 0.287 150 V C -1.719 174.646 176.094 0.451 0.000 1.020 150 V CA -0.365 62.030 62.300 0.158 0.000 0.850 150 V CB 0.766 32.609 31.823 0.033 0.000 0.987 150 V HN 0.546 nan 8.190 nan 0.000 0.436 151 Y N 4.113 124.628 120.300 0.358 0.000 2.853 151 Y HA 0.752 5.302 4.550 0.000 0.000 0.326 151 Y C -1.387 174.466 175.900 -0.079 0.000 1.384 151 Y CA -2.241 55.976 58.100 0.195 0.000 1.077 151 Y CB 1.428 39.941 38.460 0.089 0.000 1.395 151 Y HN 0.618 nan 8.280 nan 0.000 0.451 152 F N 0.305 119.965 119.950 -0.484 0.000 2.639 152 F HA 0.669 5.196 4.527 0.000 0.000 0.326 152 F C -0.904 174.485 175.800 -0.684 0.000 1.150 152 F CA -0.516 57.068 58.000 -0.693 0.000 1.057 152 F CB 1.738 40.023 39.000 -1.192 0.000 1.300 152 F HN 1.060 nan 8.300 nan 0.000 0.486 153 G N 5.317 113.561 108.800 -0.926 0.000 2.692 153 G HA2 0.719 4.679 3.960 0.000 0.000 0.291 153 G HA3 0.719 4.679 3.960 0.000 0.000 0.291 153 G C -1.787 172.534 174.900 -0.965 0.000 1.423 153 G CA -0.812 43.699 45.100 -0.982 0.000 0.843 153 G HN 0.862 nan 8.290 nan 0.000 0.486 154 I N -2.020 118.255 120.570 -0.491 0.000 3.343 154 I HA 0.892 5.062 4.170 0.000 0.000 0.315 154 I C -1.197 174.950 176.117 0.051 0.000 1.153 154 I CA -1.546 59.644 61.300 -0.182 0.000 0.952 154 I CB 2.735 40.663 38.000 -0.119 0.000 1.287 154 I HN 0.639 nan 8.210 nan 0.000 0.472 155 I N 1.538 122.215 120.570 0.179 0.000 2.750 155 I HA 0.526 4.696 4.170 0.000 0.000 0.284 155 I C -0.825 175.266 176.117 -0.043 0.000 1.498 155 I CA -0.266 61.100 61.300 0.110 0.000 1.078 155 I CB 1.485 39.563 38.000 0.131 0.000 1.423 155 I HN 0.954 nan 8.210 nan 0.000 0.423 156 A N 7.171 129.820 122.820 -0.285 0.000 2.462 156 A HA 0.652 4.973 4.320 0.000 0.000 0.243 156 A C -0.815 176.623 177.584 -0.244 0.000 1.076 156 A CA 0.251 51.950 52.037 -0.562 0.000 0.773 156 A CB 0.339 18.983 19.000 -0.594 0.000 1.010 156 A HN 0.641 nan 8.150 nan 0.000 0.493 157 L N 0.000 121.098 121.223 -0.208 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 157 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502