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 3aam_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRYGFHLSIA GKKGVAGAVE EATALGLTAF QIFAKSPRSW RPRALSPAEV DATA SEQUENCE EAFRALREAS GGLPAVIHAS YLVNLGAEGE LWEKSVASLA DDLEKAALLG DATA SEQUENCE VEYVVVHPGS GRPERVKEGA LKALRLAGVR SRPVLLVENT AGGGEKVGAR DATA SEQUENCE FEELAWLVAD TPLQVCLDTC HAYAAGYDVA EDPLGVLDAL DRAVGLERVP DATA SEQUENCE VVHLNDSVGG LGSRVDHHAH LLQGKIGEGL KRVFLDPRLK DRVFILETPR DATA SEQUENCE GPEEDAWNLR VFRAWLEEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.389 177.300 0.148 0.000 1.155 2 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 2 P CB 0.000 31.508 31.700 -0.320 0.000 0.726 3 R N 1.060 121.690 120.500 0.217 0.000 2.531 3 R HA 0.628 4.954 4.340 -0.023 0.000 0.273 3 R C -0.492 175.968 176.300 0.266 0.000 1.070 3 R CA -0.416 55.772 56.100 0.146 0.000 1.112 3 R CB 0.707 31.020 30.300 0.022 0.000 1.049 3 R HN 0.635 nan 8.270 nan 0.000 0.508 4 Y N -2.032 118.233 120.300 -0.059 0.000 2.562 4 Y HA 0.826 5.390 4.550 0.025 0.000 0.345 4 Y C -0.300 175.344 175.900 -0.426 0.000 1.045 4 Y CA -1.049 56.838 58.100 -0.355 0.000 1.028 4 Y CB 1.865 39.698 38.460 -1.046 0.000 1.297 4 Y HN 0.724 nan 8.280 nan 0.000 0.463 5 G N 1.018 109.610 108.800 -0.347 0.000 2.488 5 G HA2 0.586 4.532 3.960 -0.023 0.000 0.301 5 G HA3 0.586 4.532 3.960 -0.023 0.000 0.301 5 G C -2.315 172.525 174.900 -0.100 0.000 1.339 5 G CA -0.984 43.911 45.100 -0.343 0.000 0.803 5 G HN 0.473 nan 8.290 nan 0.000 0.482 6 F N -0.859 119.199 119.950 0.180 0.000 2.661 6 F HA 0.564 5.088 4.527 -0.006 0.000 0.347 6 F C 0.231 176.138 175.800 0.180 0.000 1.086 6 F CA -1.203 56.923 58.000 0.210 0.000 1.016 6 F CB 1.375 40.491 39.000 0.193 0.000 1.368 6 F HN 0.399 nan 8.300 nan 0.000 0.505 7 H N 2.401 121.660 119.070 0.315 0.000 2.604 7 H HA 0.505 5.056 4.556 -0.009 0.000 0.306 7 H C -1.133 174.269 175.328 0.124 0.000 1.075 7 H CA -0.065 56.057 56.048 0.124 0.000 1.357 7 H CB 0.338 30.073 29.762 -0.044 0.000 1.426 7 H HN 0.422 nan 8.280 nan 0.000 0.470 8 L N 3.105 124.351 121.223 0.038 0.000 2.334 8 L HA 0.244 4.570 4.340 -0.023 0.000 0.272 8 L C 0.861 177.796 176.870 0.109 0.000 1.020 8 L CA -0.853 54.051 54.840 0.107 0.000 0.812 8 L CB 1.661 43.746 42.059 0.043 0.000 1.264 8 L HN 0.463 nan 8.230 nan 0.000 0.439 9 S N 1.224 117.005 115.700 0.135 0.000 2.592 9 S HA 0.386 4.842 4.470 -0.023 0.000 0.271 9 S C 0.534 175.204 174.600 0.118 0.000 1.326 9 S CA -0.570 57.722 58.200 0.154 0.000 1.024 9 S CB 0.594 63.870 63.200 0.126 0.000 0.921 9 S HN 0.573 nan 8.310 nan 0.000 0.527 10 I N 1.066 121.722 120.570 0.143 0.000 4.147 10 I HA 0.551 4.708 4.170 -0.023 0.000 0.329 10 I C 0.558 176.732 176.117 0.096 0.000 1.424 10 I CA -0.754 60.616 61.300 0.117 0.000 1.127 10 I CB -0.064 38.015 38.000 0.132 0.000 1.128 10 I HN 0.498 nan 8.210 nan 0.000 0.417 11 A N 1.564 124.441 122.820 0.095 0.000 2.366 11 A HA 0.714 5.020 4.320 -0.023 0.000 0.249 11 A C 0.837 178.453 177.584 0.054 0.000 1.084 11 A CA 0.640 52.719 52.037 0.071 0.000 0.794 11 A CB -0.469 18.573 19.000 0.070 0.000 1.034 11 A HN 1.024 nan 8.150 nan 0.000 0.491 12 G N 0.299 109.125 108.800 0.042 0.000 2.655 12 G HA2 -0.093 3.853 3.960 -0.023 0.000 0.680 12 G HA3 -0.093 3.853 3.960 -0.023 0.000 0.680 12 G C 0.261 175.180 174.900 0.032 0.000 1.302 12 G CA -0.010 45.110 45.100 0.034 0.000 0.872 12 G HN 0.701 nan 8.290 nan 0.000 0.540 13 K N -0.124 120.291 120.400 0.026 0.000 2.362 13 K HA -0.024 4.282 4.320 -0.023 0.000 0.200 13 K C 2.209 178.825 176.600 0.027 0.000 1.046 13 K CA 1.256 57.557 56.287 0.024 0.000 0.952 13 K CB -0.114 32.397 32.500 0.019 0.000 0.753 13 K HN 0.413 nan 8.250 nan 0.000 0.466 14 K N 0.323 120.740 120.400 0.029 0.000 2.365 14 K HA 0.023 4.329 4.320 -0.023 0.000 0.197 14 K C 1.286 177.915 176.600 0.049 0.000 1.042 14 K CA 0.664 56.970 56.287 0.032 0.000 0.987 14 K CB -0.232 32.282 32.500 0.023 0.000 0.779 14 K HN 0.284 nan 8.250 nan 0.000 0.484 15 G N 0.979 109.810 108.800 0.051 0.000 2.581 15 G HA2 -0.382 3.564 3.960 -0.023 0.000 0.291 15 G HA3 -0.382 3.564 3.960 -0.023 0.000 0.291 15 G C 1.019 175.973 174.900 0.089 0.000 1.277 15 G CA 1.201 46.340 45.100 0.063 0.000 0.959 15 G HN 0.167 nan 8.290 nan 0.000 0.554 16 V N -1.899 118.081 119.914 0.110 0.000 2.759 16 V HA 0.248 4.354 4.120 -0.023 0.000 0.256 16 V C 3.074 179.359 176.094 0.319 0.000 1.080 16 V CA 2.569 64.981 62.300 0.186 0.000 1.101 16 V CB -1.369 30.494 31.823 0.068 0.000 0.698 16 V HN 2.144 nan 8.190 nan 0.000 0.477 17 A N 1.470 124.431 122.820 0.236 0.000 1.969 17 A HA 0.082 4.388 4.320 -0.023 0.000 0.218 17 A C 2.369 179.973 177.584 0.033 0.000 1.169 17 A CA 1.690 53.819 52.037 0.153 0.000 0.635 17 A CB -1.362 17.698 19.000 0.099 0.000 0.810 17 A HN 0.691 nan 8.150 nan 0.000 0.445 18 G N -0.435 108.387 108.800 0.036 0.000 2.432 18 G HA2 -0.000 3.946 3.960 -0.023 0.000 0.219 18 G HA3 -0.000 3.946 3.960 -0.023 0.000 0.219 18 G C 1.673 176.536 174.900 -0.062 0.000 1.135 18 G CA 1.325 46.421 45.100 -0.008 0.000 0.767 18 G HN 0.757 nan 8.290 nan 0.000 0.550 19 A N 0.184 122.968 122.820 -0.060 0.000 1.898 19 A HA 0.107 4.413 4.320 -0.023 0.000 0.216 19 A C 2.595 179.877 177.584 -0.503 0.000 1.181 19 A CA 1.716 53.634 52.037 -0.197 0.000 0.620 19 A CB -0.544 18.405 19.000 -0.084 0.000 0.819 19 A HN 0.247 nan 8.150 nan 0.000 0.442 20 V N 0.354 119.987 119.914 -0.469 0.000 2.295 20 V HA -0.287 3.819 4.120 -0.023 0.000 0.246 20 V C 2.388 178.259 176.094 -0.372 0.000 1.049 20 V CA 2.301 64.245 62.300 -0.592 0.000 1.024 20 V CB -0.954 30.600 31.823 -0.448 0.000 0.648 20 V HN 0.636 nan 8.190 nan 0.000 0.447 21 E N -0.067 119.996 120.200 -0.229 0.000 2.077 21 E HA -0.281 4.055 4.350 -0.023 0.000 0.193 21 E C 2.265 178.782 176.600 -0.139 0.000 0.989 21 E CA 1.436 57.746 56.400 -0.149 0.000 0.800 21 E CB -0.138 29.508 29.700 -0.091 0.000 0.746 21 E HN 0.728 nan 8.360 nan 0.000 0.452 22 E N 0.756 120.867 120.200 -0.148 0.000 2.106 22 E HA -0.168 4.168 4.350 -0.023 0.000 0.192 22 E C 2.029 178.558 176.600 -0.118 0.000 0.984 22 E CA 0.858 57.198 56.400 -0.100 0.000 0.806 22 E CB -0.021 29.640 29.700 -0.066 0.000 0.750 22 E HN 0.212 nan 8.360 nan 0.000 0.458 23 A N 0.282 122.961 122.820 -0.236 0.000 1.902 23 A HA -0.164 4.142 4.320 -0.023 0.000 0.217 23 A C 2.375 179.871 177.584 -0.148 0.000 1.181 23 A CA 1.989 53.894 52.037 -0.220 0.000 0.623 23 A CB -0.916 17.843 19.000 -0.402 0.000 0.818 23 A HN 0.330 nan 8.150 nan 0.000 0.443 24 T N 0.215 114.679 114.554 -0.150 0.000 2.777 24 T HA 0.025 4.361 4.350 -0.023 0.000 0.266 24 T C 2.224 176.884 174.700 -0.067 0.000 1.040 24 T CA 1.465 63.504 62.100 -0.102 0.000 1.141 24 T CB -0.419 68.390 68.868 -0.099 0.000 0.868 24 T HN 0.586 nan 8.240 nan 0.000 0.444 25 A N 1.157 123.942 122.820 -0.060 0.000 1.933 25 A HA 0.054 4.360 4.320 -0.023 0.000 0.218 25 A C 2.219 179.798 177.584 -0.007 0.000 1.175 25 A CA 1.141 53.160 52.037 -0.029 0.000 0.628 25 A CB -0.745 18.241 19.000 -0.024 0.000 0.814 25 A HN 0.482 nan 8.150 nan 0.000 0.444 26 L N -1.541 119.681 121.223 -0.003 0.000 2.395 26 L HA 0.130 4.456 4.340 -0.023 0.000 0.218 26 L C 1.675 178.555 176.870 0.017 0.000 1.130 26 L CA 0.629 55.490 54.840 0.036 0.000 0.826 26 L CB -0.265 41.842 42.059 0.079 0.000 0.941 26 L HN 0.611 nan 8.230 nan 0.000 0.451 27 G N 0.477 109.261 108.800 -0.027 0.000 2.149 27 G HA2 -0.237 3.709 3.960 -0.023 0.000 0.235 27 G HA3 -0.237 3.709 3.960 -0.023 0.000 0.235 27 G C 0.152 174.984 174.900 -0.114 0.000 1.018 27 G CA -0.278 44.800 45.100 -0.036 0.000 0.728 27 G HN 0.181 nan 8.290 nan 0.000 0.508 28 L N -0.028 121.078 121.223 -0.194 0.000 2.453 28 L HA 0.523 4.850 4.340 -0.023 0.000 0.261 28 L C 1.782 178.391 176.870 -0.435 0.000 1.179 28 L CA 0.446 55.032 54.840 -0.422 0.000 0.813 28 L CB 0.803 42.673 42.059 -0.314 0.000 1.110 28 L HN 0.346 nan 8.230 nan 0.000 0.466 29 T N -2.434 111.713 114.554 -0.679 0.000 3.132 29 T HA 0.634 4.970 4.350 -0.023 0.000 0.274 29 T C -0.033 174.524 174.700 -0.238 0.000 1.011 29 T CA 0.023 61.884 62.100 -0.399 0.000 0.899 29 T CB 0.392 69.019 68.868 -0.402 0.000 1.089 29 T HN 0.716 nan 8.240 nan 0.000 0.543 30 A N 1.101 123.802 122.820 -0.198 0.000 2.583 30 A HA 0.713 5.019 4.320 -0.023 0.000 0.292 30 A C -1.717 175.899 177.584 0.053 0.000 1.045 30 A CA -1.254 50.737 52.037 -0.077 0.000 0.672 30 A CB 0.756 19.698 19.000 -0.096 0.000 1.283 30 A HN 0.834 nan 8.150 nan 0.000 0.419 31 F N -1.047 118.862 119.950 -0.068 0.000 2.713 31 F HA 0.850 5.333 4.527 -0.074 0.000 0.311 31 F C -1.072 174.719 175.800 -0.015 0.000 1.141 31 F CA -0.613 57.361 58.000 -0.042 0.000 0.939 31 F CB 1.430 40.400 39.000 -0.050 0.000 1.325 31 F HN 0.822 nan 8.300 nan 0.000 0.453 32 Q N 2.452 122.320 119.800 0.113 0.000 2.397 32 Q HA 0.826 5.152 4.340 -0.023 0.000 0.275 32 Q C -1.564 174.229 176.000 -0.346 0.000 1.090 32 Q CA -0.941 54.803 55.803 -0.097 0.000 0.809 32 Q CB 3.191 31.919 28.738 -0.017 0.000 1.362 32 Q HN 0.886 nan 8.270 nan 0.000 0.431 33 I N -1.951 118.401 120.570 -0.363 0.000 3.279 33 I HA 0.609 4.765 4.170 -0.023 0.000 0.315 33 I C -1.338 174.666 176.117 -0.189 0.000 1.225 33 I CA -1.149 59.893 61.300 -0.431 0.000 0.947 33 I CB 1.548 39.565 38.000 0.029 0.000 1.293 33 I HN 0.422 nan 8.210 nan 0.000 0.468 34 F N 0.873 120.920 119.950 0.161 0.000 2.411 34 F HA 0.720 5.241 4.527 -0.011 0.000 0.324 34 F C 1.197 177.047 175.800 0.083 0.000 1.086 34 F CA -0.314 57.799 58.000 0.188 0.000 1.028 34 F CB 1.790 40.900 39.000 0.183 0.000 1.284 34 F HN 0.607 nan 8.300 nan 0.000 0.501 35 A N 0.650 123.633 122.820 0.271 0.000 2.267 35 A HA 0.275 4.581 4.320 -0.023 0.000 0.213 35 A C 0.242 177.877 177.584 0.084 0.000 1.192 35 A CA 0.306 52.412 52.037 0.115 0.000 0.851 35 A CB -0.330 18.710 19.000 0.066 0.000 0.881 35 A HN 0.557 nan 8.150 nan 0.000 0.494 36 K N -1.538 118.922 120.400 0.100 0.000 2.711 36 K HA 0.188 4.495 4.320 -0.023 0.000 0.294 36 K C -0.919 175.659 176.600 -0.037 0.000 1.037 36 K CA -0.253 56.051 56.287 0.028 0.000 0.858 36 K CB -0.064 32.428 32.500 -0.013 0.000 1.521 36 K HN 0.020 nan 8.250 nan 0.000 0.386 37 S N 1.599 117.260 115.700 -0.066 0.000 2.575 37 S HA 0.085 4.541 4.470 -0.023 0.000 0.295 37 S C -1.157 173.244 174.600 -0.333 0.000 1.267 37 S CA -0.721 57.393 58.200 -0.143 0.000 1.074 37 S CB 0.114 63.261 63.200 -0.088 0.000 0.829 37 S HN 0.453 nan 8.310 nan 0.000 0.497 38 P HA 0.003 nan 4.420 nan 0.000 0.229 38 P C 0.905 177.846 177.300 -0.598 0.000 1.160 38 P CA 0.473 63.122 63.100 -0.752 0.000 0.777 38 P CB 0.212 31.264 31.700 -1.079 0.000 0.814 39 R N 0.588 120.893 120.500 -0.327 0.000 2.275 39 R HA 0.083 4.409 4.340 -0.023 0.000 0.199 39 R C 0.914 177.058 176.300 -0.260 0.000 0.989 39 R CA 0.451 56.429 56.100 -0.204 0.000 1.016 39 R CB -0.325 29.934 30.300 -0.068 0.000 0.918 39 R HN 0.305 nan 8.270 nan 0.000 0.473 40 S N -2.740 112.783 115.700 -0.295 0.000 2.570 40 S HA 0.247 4.703 4.470 -0.023 0.000 0.286 40 S C -0.067 174.376 174.600 -0.261 0.000 1.099 40 S CA -1.021 57.054 58.200 -0.208 0.000 0.913 40 S CB 0.885 64.046 63.200 -0.066 0.000 1.085 40 S HN 0.244 nan 8.310 nan 0.000 0.480 41 W N 0.492 121.737 121.300 -0.092 0.000 2.770 41 W HA 0.310 4.958 4.660 -0.021 0.000 0.256 41 W C 0.985 177.467 176.519 -0.063 0.000 1.291 41 W CA -0.512 56.782 57.345 -0.085 0.000 1.396 41 W CB 0.025 29.446 29.460 -0.065 0.000 1.114 41 W HN 0.435 nan 8.180 nan 0.000 0.637 42 R N 2.443 123.029 120.500 0.144 0.000 2.484 42 R HA 0.047 4.373 4.340 -0.023 0.000 0.293 42 R C -2.026 174.299 176.300 0.043 0.000 1.023 42 R CA -1.180 54.969 56.100 0.081 0.000 1.037 42 R CB -0.522 29.810 30.300 0.053 0.000 0.951 42 R HN -0.152 nan 8.270 nan 0.000 0.418 43 P HA 0.069 nan 4.420 nan 0.000 0.272 43 P C -0.958 176.351 177.300 0.015 0.000 1.223 43 P CA -0.242 62.872 63.100 0.024 0.000 0.784 43 P CB 0.750 32.465 31.700 0.024 0.000 0.923 44 R N 1.992 122.498 120.500 0.010 0.000 2.229 44 R HA 0.509 4.835 4.340 -0.023 0.000 0.328 44 R C -0.186 176.118 176.300 0.007 0.000 1.009 44 R CA -0.618 55.488 56.100 0.011 0.000 0.864 44 R CB 0.525 30.834 30.300 0.015 0.000 1.085 44 R HN 0.566 nan 8.270 nan 0.000 0.453 45 A N 4.553 127.378 122.820 0.008 0.000 2.546 45 A HA 0.107 4.413 4.320 -0.023 0.000 0.243 45 A C -0.637 176.949 177.584 0.002 0.000 1.063 45 A CA -0.069 51.971 52.037 0.005 0.000 0.757 45 A CB 0.191 19.195 19.000 0.007 0.000 0.991 45 A HN 0.620 nan 8.150 nan 0.000 0.503 46 L N 3.591 124.811 121.223 -0.004 0.000 2.353 46 L HA 0.415 4.741 4.340 -0.023 0.000 0.270 46 L C 0.546 177.414 176.870 -0.004 0.000 1.003 46 L CA 0.163 54.997 54.840 -0.010 0.000 0.862 46 L CB 1.245 43.286 42.059 -0.030 0.000 1.221 46 L HN 0.782 nan 8.230 nan 0.000 0.430 47 S N 4.027 119.729 115.700 0.004 0.000 2.585 47 S HA 0.439 4.895 4.470 -0.023 0.000 0.273 47 S C -1.855 172.751 174.600 0.012 0.000 1.339 47 S CA -0.791 57.414 58.200 0.009 0.000 1.028 47 S CB 0.819 64.027 63.200 0.013 0.000 0.906 47 S HN 0.548 nan 8.310 nan 0.000 0.528 48 P HA -0.023 nan 4.420 nan 0.000 0.218 48 P C 1.512 178.827 177.300 0.025 0.000 1.148 48 P CA 1.717 64.827 63.100 0.016 0.000 0.822 48 P CB -0.180 31.527 31.700 0.012 0.000 0.784 49 A N -0.246 122.588 122.820 0.024 0.000 1.930 49 A HA -0.228 4.078 4.320 -0.023 0.000 0.217 49 A C 2.305 179.915 177.584 0.044 0.000 1.175 49 A CA 1.652 53.706 52.037 0.030 0.000 0.627 49 A CB -1.193 17.821 19.000 0.024 0.000 0.815 49 A HN 0.179 nan 8.150 nan 0.000 0.443 50 E N -0.254 119.973 120.200 0.044 0.000 2.106 50 E HA -0.104 4.232 4.350 -0.023 0.000 0.192 50 E C 1.860 178.516 176.600 0.093 0.000 0.984 50 E CA 1.182 57.620 56.400 0.063 0.000 0.806 50 E CB -0.072 29.655 29.700 0.045 0.000 0.750 50 E HN 0.338 nan 8.360 nan 0.000 0.458 51 V N 1.693 121.645 119.914 0.063 0.000 2.295 51 V HA -0.234 3.872 4.120 -0.023 0.000 0.246 51 V C 2.522 178.692 176.094 0.128 0.000 1.049 51 V CA 2.015 64.362 62.300 0.077 0.000 1.024 51 V CB -0.560 31.282 31.823 0.033 0.000 0.648 51 V HN 0.343 nan 8.190 nan 0.000 0.447 52 E N 0.622 120.873 120.200 0.085 0.000 2.077 52 E HA -0.223 4.113 4.350 -0.023 0.000 0.193 52 E C 2.254 178.904 176.600 0.084 0.000 0.989 52 E CA 1.712 58.156 56.400 0.074 0.000 0.800 52 E CB -0.186 29.541 29.700 0.045 0.000 0.746 52 E HN 0.518 nan 8.360 nan 0.000 0.452 53 A N 0.509 123.383 122.820 0.091 0.000 1.902 53 A HA -0.164 4.142 4.320 -0.023 0.000 0.217 53 A C 2.153 179.796 177.584 0.099 0.000 1.181 53 A CA 1.317 53.400 52.037 0.077 0.000 0.623 53 A CB -0.980 18.063 19.000 0.072 0.000 0.818 53 A HN 0.405 nan 8.150 nan 0.000 0.443 54 F N 0.629 120.590 119.950 0.018 0.000 2.069 54 F HA -0.195 4.326 4.527 -0.010 0.000 0.298 54 F C 2.476 178.298 175.800 0.036 0.000 1.113 54 F CA 2.126 60.145 58.000 0.032 0.000 1.214 54 F CB -0.231 38.797 39.000 0.046 0.000 0.978 54 F HN 0.103 nan 8.300 nan 0.000 0.474 55 R N 0.096 120.722 120.500 0.212 0.000 2.073 55 R HA -0.141 4.186 4.340 -0.023 0.000 0.234 55 R C 2.463 178.753 176.300 -0.017 0.000 1.134 55 R CA 1.324 57.478 56.100 0.092 0.000 0.952 55 R CB -0.942 29.436 30.300 0.130 0.000 0.850 55 R HN 0.417 nan 8.270 nan 0.000 0.433 56 A N 1.156 123.975 122.820 -0.001 0.000 1.902 56 A HA -0.130 4.177 4.320 -0.023 0.000 0.217 56 A C 2.190 179.739 177.584 -0.058 0.000 1.181 56 A CA 1.175 53.200 52.037 -0.021 0.000 0.623 56 A CB -0.538 18.459 19.000 -0.004 0.000 0.818 56 A HN 0.175 nan 8.150 nan 0.000 0.443 57 L N -1.244 119.927 121.223 -0.087 0.000 2.046 57 L HA -0.169 4.157 4.340 -0.023 0.000 0.208 57 L C 2.928 179.702 176.870 -0.160 0.000 1.077 57 L CA 1.256 56.023 54.840 -0.121 0.000 0.747 57 L CB -0.462 41.512 42.059 -0.140 0.000 0.896 57 L HN 0.345 nan 8.230 nan 0.000 0.432 58 R N 0.235 120.593 120.500 -0.236 0.000 2.070 58 R HA -0.174 4.152 4.340 -0.023 0.000 0.233 58 R C 2.165 178.401 176.300 -0.107 0.000 1.137 58 R CA 1.693 57.668 56.100 -0.209 0.000 0.945 58 R CB -0.313 29.808 30.300 -0.298 0.000 0.845 58 R HN 0.474 nan 8.270 nan 0.000 0.430 59 E N 0.053 120.202 120.200 -0.084 0.000 2.153 59 E HA -0.143 4.193 4.350 -0.023 0.000 0.194 59 E C 1.826 178.398 176.600 -0.046 0.000 0.988 59 E CA 1.098 57.468 56.400 -0.051 0.000 0.811 59 E CB -0.050 29.630 29.700 -0.034 0.000 0.746 59 E HN 0.336 nan 8.360 nan 0.000 0.466 60 A N 0.552 123.341 122.820 -0.053 0.000 2.014 60 A HA -0.001 4.305 4.320 -0.023 0.000 0.218 60 A C 1.627 179.183 177.584 -0.047 0.000 1.163 60 A CA 0.702 52.712 52.037 -0.045 0.000 0.652 60 A CB 0.307 19.281 19.000 -0.044 0.000 0.808 60 A HN 0.031 nan 8.150 nan 0.000 0.449 61 S N -1.080 114.585 115.700 -0.058 0.000 2.383 61 S HA 0.468 4.925 4.470 -0.023 0.000 0.227 61 S C 0.931 175.501 174.600 -0.050 0.000 1.261 61 S CA 0.278 58.444 58.200 -0.056 0.000 1.262 61 S CB 0.143 63.300 63.200 -0.071 0.000 0.992 61 S HN 1.418 nan 8.310 nan 0.000 0.491 62 G N 1.035 109.810 108.800 -0.041 0.000 2.217 62 G HA2 -0.184 3.762 3.960 -0.023 0.000 0.246 62 G HA3 -0.184 3.762 3.960 -0.023 0.000 0.246 62 G C 0.783 175.664 174.900 -0.032 0.000 0.990 62 G CA -0.146 44.933 45.100 -0.035 0.000 0.627 62 G HN 1.562 nan 8.290 nan 0.000 0.522 63 G N -0.451 108.328 108.800 -0.035 0.000 2.366 63 G HA2 -0.025 3.921 3.960 -0.023 0.000 0.299 63 G HA3 -0.025 3.921 3.960 -0.023 0.000 0.299 63 G C 0.302 175.189 174.900 -0.022 0.000 1.020 63 G CA 0.462 45.543 45.100 -0.032 0.000 1.026 63 G HN 1.416 nan 8.290 nan 0.000 0.512 64 L N 0.616 121.841 121.223 0.003 0.000 2.525 64 L HA 0.273 4.599 4.340 -0.023 0.000 0.278 64 L C -1.322 175.519 176.870 -0.049 0.000 1.218 64 L CA -0.914 53.931 54.840 0.008 0.000 0.878 64 L CB -0.029 42.090 42.059 0.099 0.000 1.127 64 L HN 0.043 nan 8.230 nan 0.000 0.492 65 P HA 0.198 nan 4.420 nan 0.000 0.265 65 P C -1.007 176.119 177.300 -0.291 0.000 1.193 65 P CA 0.060 63.092 63.100 -0.114 0.000 0.765 65 P CB 0.738 32.412 31.700 -0.044 0.000 0.823 66 A N 2.805 125.426 122.820 -0.330 0.000 2.380 66 A HA 0.740 5.046 4.320 -0.023 0.000 0.315 66 A C -1.114 176.325 177.584 -0.242 0.000 1.101 66 A CA -0.581 51.098 52.037 -0.597 0.000 0.771 66 A CB 1.366 19.971 19.000 -0.658 0.000 1.287 66 A HN 0.321 nan 8.150 nan 0.000 0.436 67 V N 2.059 121.838 119.914 -0.225 0.000 2.760 67 V HA 0.439 4.545 4.120 -0.023 0.000 0.309 67 V C -0.662 175.419 176.094 -0.023 0.000 1.077 67 V CA -0.245 62.034 62.300 -0.036 0.000 0.910 67 V CB 1.815 33.650 31.823 0.020 0.000 1.008 67 V HN 0.782 nan 8.190 nan 0.000 0.424 68 I N 3.995 124.584 120.570 0.031 0.000 2.354 68 I HA 0.398 4.555 4.170 -0.023 0.000 0.292 68 I C -0.452 175.754 176.117 0.148 0.000 0.989 68 I CA -0.517 60.827 61.300 0.072 0.000 1.188 68 I CB 1.167 39.199 38.000 0.053 0.000 1.342 68 I HN 0.640 nan 8.210 nan 0.000 0.457 69 H N 6.004 125.167 119.070 0.156 0.000 2.489 69 H HA 0.531 5.071 4.556 -0.027 0.000 0.322 69 H C -0.452 175.087 175.328 0.352 0.000 1.091 69 H CA -0.517 55.684 56.048 0.255 0.000 1.291 69 H CB 1.724 31.641 29.762 0.257 0.000 1.436 69 H HN 0.709 nan 8.280 nan 0.000 0.480 70 A N 3.696 126.765 122.820 0.415 0.000 2.332 70 A HA 0.257 4.563 4.320 -0.023 0.000 0.258 70 A C 0.541 178.296 177.584 0.286 0.000 1.087 70 A CA -0.084 52.117 52.037 0.272 0.000 0.802 70 A CB 0.227 19.303 19.000 0.127 0.000 1.042 70 A HN 0.714 nan 8.150 nan 0.000 0.489 71 S N -0.802 114.865 115.700 -0.055 0.000 2.593 71 S HA 0.212 4.668 4.470 -0.023 0.000 0.269 71 S C 0.954 175.357 174.600 -0.328 0.000 1.334 71 S CA 0.340 58.325 58.200 -0.357 0.000 1.015 71 S CB -0.013 62.783 63.200 -0.673 0.000 0.912 71 S HN 0.934 nan 8.310 nan 0.000 0.541 72 Y N 2.587 122.727 120.300 -0.267 0.000 2.497 72 Y HA 0.135 4.670 4.550 -0.025 0.000 0.292 72 Y C 1.485 177.377 175.900 -0.013 0.000 1.137 72 Y CA 0.642 58.621 58.100 -0.201 0.000 1.285 72 Y CB -0.659 37.729 38.460 -0.119 0.000 0.991 72 Y HN 0.504 nan 8.280 nan 0.000 0.556 73 L N 0.299 121.066 121.223 -0.760 0.000 2.191 73 L HA -0.067 4.259 4.340 -0.023 0.000 0.212 73 L C 0.653 177.442 176.870 -0.135 0.000 1.103 73 L CA 0.127 54.598 54.840 -0.616 0.000 0.769 73 L CB -0.375 40.822 42.059 -1.438 0.000 0.908 73 L HN 0.058 nan 8.230 nan 0.000 0.438 74 V N 1.686 121.574 119.914 -0.043 0.000 2.485 74 V HA -0.037 4.069 4.120 -0.023 0.000 0.287 74 V C 0.144 176.440 176.094 0.336 0.000 1.022 74 V CA 0.219 62.647 62.300 0.214 0.000 1.067 74 V CB 0.523 32.443 31.823 0.162 0.000 0.967 74 V HN 0.306 nan 8.190 nan 0.000 0.479 75 N N 4.960 123.827 118.700 0.278 0.000 2.664 75 N HA 0.317 5.044 4.740 -0.023 0.000 0.257 75 N C 0.325 175.969 175.510 0.225 0.000 1.108 75 N CA -0.453 52.719 53.050 0.203 0.000 0.822 75 N CB 1.109 39.712 38.487 0.193 0.000 1.199 75 N HN 0.552 nan 8.380 nan 0.000 0.529 76 L N 0.939 122.283 121.223 0.202 0.000 2.633 76 L HA 0.154 4.480 4.340 -0.023 0.000 0.235 76 L C 1.811 178.948 176.870 0.444 0.000 1.163 76 L CA 0.894 55.893 54.840 0.265 0.000 0.859 76 L CB 0.066 42.241 42.059 0.194 0.000 0.973 76 L HN 0.525 nan 8.230 nan 0.000 0.451 77 G N -0.444 108.533 108.800 0.295 0.000 3.088 77 G HA2 0.295 4.241 3.960 -0.023 0.000 0.217 77 G HA3 0.295 4.241 3.960 -0.023 0.000 0.217 77 G C 0.738 175.744 174.900 0.178 0.000 1.159 77 G CA 0.277 45.506 45.100 0.215 0.000 0.760 77 G HN 0.311 nan 8.290 nan 0.000 0.550 78 A N 0.498 123.478 122.820 0.266 0.000 2.511 78 A HA 0.407 4.713 4.320 -0.023 0.000 0.242 78 A C 1.278 178.913 177.584 0.086 0.000 1.069 78 A CA 0.056 52.208 52.037 0.191 0.000 0.763 78 A CB 0.533 19.680 19.000 0.245 0.000 1.001 78 A HN 0.183 nan 8.150 nan 0.000 0.498 79 E N 2.064 122.273 120.200 0.015 0.000 2.190 79 E HA 0.029 4.365 4.350 -0.023 0.000 0.191 79 E C 1.419 178.002 176.600 -0.029 0.000 0.978 79 E CA 0.939 57.298 56.400 -0.068 0.000 0.839 79 E CB -0.160 29.508 29.700 -0.054 0.000 0.787 79 E HN 0.808 nan 8.360 nan 0.000 0.473 80 G N 0.783 109.603 108.800 0.033 0.000 2.553 80 G HA2 -0.056 3.890 3.960 -0.023 0.000 0.278 80 G HA3 -0.056 3.890 3.960 -0.023 0.000 0.278 80 G C 0.691 175.645 174.900 0.090 0.000 1.349 80 G CA -0.333 44.792 45.100 0.042 0.000 1.037 80 G HN 0.008 nan 8.290 nan 0.000 0.508 81 E N -0.732 119.503 120.200 0.057 0.000 2.463 81 E HA -0.119 4.218 4.350 -0.023 0.000 0.201 81 E C 2.319 178.935 176.600 0.028 0.000 1.045 81 E CA 0.217 56.650 56.400 0.054 0.000 0.872 81 E CB -0.028 29.671 29.700 -0.001 0.000 0.797 81 E HN 0.331 nan 8.360 nan 0.000 0.538 82 L N -0.078 121.169 121.223 0.040 0.000 2.265 82 L HA -0.113 4.213 4.340 -0.023 0.000 0.215 82 L C 1.854 178.776 176.870 0.086 0.000 1.117 82 L CA 1.523 56.365 54.840 0.004 0.000 0.782 82 L CB -0.641 41.472 42.059 0.090 0.000 0.914 82 L HN 0.226 nan 8.230 nan 0.000 0.441 83 W N 0.830 122.119 121.300 -0.018 0.000 2.354 83 W HA -0.190 4.457 4.660 -0.021 0.000 0.315 83 W C 2.340 178.856 176.519 -0.005 0.000 1.206 83 W CA 1.970 59.323 57.345 0.013 0.000 1.290 83 W CB -0.127 29.343 29.460 0.016 0.000 1.152 83 W HN 0.171 nan 8.180 nan 0.000 0.489 84 E N 0.210 120.476 120.200 0.109 0.000 2.085 84 E HA -0.227 4.109 4.350 -0.023 0.000 0.194 84 E C 1.976 178.468 176.600 -0.181 0.000 0.994 84 E CA 2.122 58.477 56.400 -0.076 0.000 0.801 84 E CB -0.319 29.397 29.700 0.026 0.000 0.743 84 E HN 0.263 nan 8.360 nan 0.000 0.453 85 K N -0.048 120.218 120.400 -0.223 0.000 2.057 85 K HA -0.052 4.255 4.320 -0.023 0.000 0.207 85 K C 2.311 178.811 176.600 -0.167 0.000 1.049 85 K CA 1.402 57.459 56.287 -0.384 0.000 0.931 85 K CB -0.108 31.857 32.500 -0.892 0.000 0.714 85 K HN -0.036 nan 8.250 nan 0.000 0.440 86 S N 0.784 116.453 115.700 -0.052 0.000 2.355 86 S HA -0.098 4.358 4.470 -0.023 0.000 0.222 86 S C 2.172 176.752 174.600 -0.034 0.000 1.031 86 S CA 1.060 59.354 58.200 0.157 0.000 0.993 86 S CB -0.210 63.071 63.200 0.135 0.000 0.859 86 S HN 0.030 nan 8.310 nan 0.000 0.453 87 V N 2.126 121.871 119.914 -0.282 0.000 2.295 87 V HA -0.213 3.893 4.120 -0.023 0.000 0.246 87 V C 2.668 178.660 176.094 -0.170 0.000 1.049 87 V CA 1.774 63.867 62.300 -0.346 0.000 1.024 87 V CB -1.192 30.231 31.823 -0.666 0.000 0.648 87 V HN 0.545 nan 8.190 nan 0.000 0.447 88 A N -0.882 121.858 122.820 -0.132 0.000 1.933 88 A HA -0.227 4.079 4.320 -0.023 0.000 0.218 88 A C 2.554 180.140 177.584 0.004 0.000 1.175 88 A CA 2.191 54.191 52.037 -0.062 0.000 0.628 88 A CB -0.726 18.238 19.000 -0.061 0.000 0.814 88 A HN 0.488 nan 8.150 nan 0.000 0.444 89 S N -0.848 114.895 115.700 0.073 0.000 2.368 89 S HA -0.119 4.337 4.470 -0.023 0.000 0.224 89 S C 1.903 176.536 174.600 0.056 0.000 1.029 89 S CA 1.448 59.721 58.200 0.122 0.000 0.988 89 S CB -0.396 62.967 63.200 0.271 0.000 0.838 89 S HN 0.459 nan 8.310 nan 0.000 0.462 90 L N 1.790 123.035 121.223 0.036 0.000 2.141 90 L HA 0.215 4.541 4.340 -0.023 0.000 0.209 90 L C 2.425 179.297 176.870 0.003 0.000 1.094 90 L CA 1.852 56.704 54.840 0.020 0.000 0.763 90 L CB -1.153 40.911 42.059 0.010 0.000 0.908 90 L HN 0.326 nan 8.230 nan 0.000 0.437 91 A N -0.709 122.101 122.820 -0.016 0.000 1.933 91 A HA -0.274 4.032 4.320 -0.023 0.000 0.218 91 A C 2.059 179.638 177.584 -0.008 0.000 1.175 91 A CA 1.780 53.804 52.037 -0.020 0.000 0.628 91 A CB -0.932 18.047 19.000 -0.035 0.000 0.814 91 A HN 0.590 nan 8.150 nan 0.000 0.444 92 D N -0.156 120.245 120.400 0.002 0.000 2.117 92 D HA -0.170 4.456 4.640 -0.023 0.000 0.197 92 D C 1.292 177.595 176.300 0.005 0.000 0.987 92 D CA 1.590 55.593 54.000 0.005 0.000 0.829 92 D CB -0.159 40.651 40.800 0.017 0.000 0.961 92 D HN 0.367 nan 8.370 nan 0.000 0.460 93 D N -0.104 120.306 120.400 0.016 0.000 2.123 93 D HA -0.141 4.485 4.640 -0.023 0.000 0.196 93 D C 2.296 178.600 176.300 0.007 0.000 0.992 93 D CA 0.709 54.723 54.000 0.024 0.000 0.833 93 D CB -0.281 40.548 40.800 0.047 0.000 0.954 93 D HN 0.345 nan 8.370 nan 0.000 0.455 94 L N 0.688 121.911 121.223 0.001 0.000 2.056 94 L HA -0.144 4.182 4.340 -0.023 0.000 0.207 94 L C 2.366 179.223 176.870 -0.021 0.000 1.078 94 L CA 1.104 55.938 54.840 -0.010 0.000 0.749 94 L CB -0.315 41.737 42.059 -0.010 0.000 0.901 94 L HN -0.030 nan 8.230 nan 0.000 0.433 95 E N -0.198 119.991 120.200 -0.019 0.000 2.072 95 E HA -0.183 4.153 4.350 -0.023 0.000 0.191 95 E C 2.201 178.782 176.600 -0.032 0.000 0.985 95 E CA 0.828 57.214 56.400 -0.023 0.000 0.801 95 E CB 0.103 29.793 29.700 -0.017 0.000 0.750 95 E HN 0.259 nan 8.360 nan 0.000 0.452 96 K N 0.461 120.841 120.400 -0.033 0.000 2.057 96 K HA -0.056 4.250 4.320 -0.023 0.000 0.206 96 K C 2.144 178.695 176.600 -0.081 0.000 1.050 96 K CA 1.059 57.314 56.287 -0.054 0.000 0.935 96 K CB -0.335 32.138 32.500 -0.045 0.000 0.715 96 K HN 0.089 nan 8.250 nan 0.000 0.439 97 A N 1.617 124.399 122.820 -0.064 0.000 1.902 97 A HA -0.106 4.200 4.320 -0.023 0.000 0.217 97 A C 2.436 179.978 177.584 -0.070 0.000 1.181 97 A CA 2.079 54.071 52.037 -0.075 0.000 0.623 97 A CB -0.594 18.377 19.000 -0.049 0.000 0.818 97 A HN 0.305 nan 8.150 nan 0.000 0.443 98 A N -0.274 122.514 122.820 -0.054 0.000 1.902 98 A HA -0.057 4.250 4.320 -0.023 0.000 0.217 98 A C 2.181 179.741 177.584 -0.039 0.000 1.181 98 A CA 1.519 53.529 52.037 -0.046 0.000 0.623 98 A CB -0.613 18.365 19.000 -0.037 0.000 0.818 98 A HN 0.475 nan 8.150 nan 0.000 0.443 99 L N -0.809 120.387 121.223 -0.045 0.000 2.046 99 L HA -0.152 4.174 4.340 -0.023 0.000 0.208 99 L C 2.359 179.207 176.870 -0.037 0.000 1.077 99 L CA 1.068 55.886 54.840 -0.037 0.000 0.747 99 L CB -0.410 41.623 42.059 -0.044 0.000 0.896 99 L HN 0.363 nan 8.230 nan 0.000 0.432 100 L N -0.699 120.471 121.223 -0.089 0.000 2.478 100 L HA 0.056 4.382 4.340 -0.023 0.000 0.223 100 L C 1.473 178.387 176.870 0.073 0.000 1.140 100 L CA 0.644 55.417 54.840 -0.112 0.000 0.842 100 L CB -0.480 41.286 42.059 -0.488 0.000 0.953 100 L HN 0.521 nan 8.230 nan 0.000 0.452 101 G N 0.164 108.978 108.800 0.025 0.000 2.136 101 G HA2 -0.240 3.706 3.960 -0.023 0.000 0.242 101 G HA3 -0.240 3.706 3.960 -0.023 0.000 0.242 101 G C 0.171 175.088 174.900 0.027 0.000 0.989 101 G CA 0.007 45.130 45.100 0.038 0.000 0.682 101 G HN 0.098 nan 8.290 nan 0.000 0.522 102 V N 0.709 120.624 119.914 0.001 0.000 2.470 102 V HA 0.245 4.351 4.120 -0.023 0.000 0.276 102 V C 1.570 177.588 176.094 -0.127 0.000 1.040 102 V CA 0.875 63.154 62.300 -0.035 0.000 1.008 102 V CB 1.581 33.377 31.823 -0.046 0.000 0.990 102 V HN 0.528 nan 8.190 nan 0.000 0.477 103 E N 3.569 123.631 120.200 -0.229 0.000 2.274 103 E HA -0.056 4.280 4.350 -0.023 0.000 0.194 103 E C -0.560 175.647 176.600 -0.655 0.000 0.996 103 E CA 0.741 56.854 56.400 -0.479 0.000 0.840 103 E CB 0.281 29.571 29.700 -0.685 0.000 0.772 103 E HN 0.710 nan 8.360 nan 0.000 0.491 104 Y N -1.167 119.090 120.300 -0.072 0.000 2.477 104 Y HA 0.454 4.976 4.550 -0.047 0.000 0.347 104 Y C -0.612 175.251 175.900 -0.062 0.000 0.981 104 Y CA -1.066 56.990 58.100 -0.073 0.000 1.033 104 Y CB 2.088 40.492 38.460 -0.093 0.000 1.245 104 Y HN -0.358 nan 8.280 nan 0.000 0.455 105 V N 3.402 123.392 119.914 0.126 0.000 2.531 105 V HA 0.576 4.682 4.120 -0.023 0.000 0.301 105 V C -1.063 175.046 176.094 0.024 0.000 1.034 105 V CA -0.858 61.477 62.300 0.058 0.000 0.865 105 V CB 2.012 33.858 31.823 0.038 0.000 0.995 105 V HN 0.570 nan 8.190 nan 0.000 0.424 106 V N 6.237 126.127 119.914 -0.039 0.000 2.555 106 V HA 0.874 4.980 4.120 -0.023 0.000 0.302 106 V C -0.977 175.006 176.094 -0.185 0.000 1.038 106 V CA -0.263 61.963 62.300 -0.125 0.000 0.887 106 V CB 2.101 33.811 31.823 -0.187 0.000 0.991 106 V HN 0.731 nan 8.190 nan 0.000 0.434 107 V N 6.540 126.419 119.914 -0.059 0.000 3.049 107 V HA 0.632 4.738 4.120 -0.023 0.000 0.309 107 V C -0.561 175.658 176.094 0.208 0.000 1.148 107 V CA -0.533 61.799 62.300 0.053 0.000 0.990 107 V CB 2.346 34.238 31.823 0.115 0.000 1.039 107 V HN 1.130 nan 8.190 nan 0.000 0.430 108 H N 4.129 123.313 119.070 0.189 0.000 2.562 108 H HA 0.476 5.020 4.556 -0.021 0.000 0.352 108 H C -2.210 173.217 175.328 0.165 0.000 1.125 108 H CA -1.937 54.239 56.048 0.213 0.000 1.379 108 H CB 1.146 31.066 29.762 0.263 0.000 1.464 108 H HN 0.392 nan 8.280 nan 0.000 0.563 109 P HA -0.082 nan 4.420 nan 0.000 0.215 109 P C 0.666 177.998 177.300 0.054 0.000 1.153 109 P CA 2.174 65.355 63.100 0.135 0.000 0.853 109 P CB 0.016 31.798 31.700 0.136 0.000 0.788 110 G N -1.427 107.299 108.800 -0.123 0.000 2.500 110 G HA2 0.082 4.028 3.960 -0.023 0.000 0.209 110 G HA3 0.082 4.028 3.960 -0.023 0.000 0.209 110 G C -0.858 174.012 174.900 -0.050 0.000 1.283 110 G CA -0.263 44.745 45.100 -0.154 0.000 0.960 110 G HN 0.433 nan 8.290 nan 0.000 0.528 111 S N -0.615 115.087 115.700 0.002 0.000 2.538 111 S HA 1.056 5.512 4.470 -0.023 0.000 0.288 111 S C 0.414 175.043 174.600 0.048 0.000 1.108 111 S CA 0.638 58.851 58.200 0.022 0.000 0.971 111 S CB 1.799 65.006 63.200 0.011 0.000 1.041 111 S HN 2.948 nan 8.310 nan 0.000 0.483 112 G N 2.232 111.057 108.800 0.041 0.000 2.260 112 G HA2 0.120 4.066 3.960 -0.023 0.000 0.250 112 G HA3 0.120 4.066 3.960 -0.023 0.000 0.250 112 G C -1.536 173.385 174.900 0.035 0.000 1.340 112 G CA -1.216 43.905 45.100 0.036 0.000 1.056 112 G HN 0.819 nan 8.290 nan 0.000 0.471 113 R N 1.138 121.654 120.500 0.027 0.000 2.442 113 R HA 0.313 4.640 4.340 -0.023 0.000 0.291 113 R C -1.664 174.683 176.300 0.080 0.000 1.069 113 R CA -0.953 55.162 56.100 0.025 0.000 1.022 113 R CB 1.130 31.432 30.300 0.003 0.000 0.976 113 R HN 0.187 nan 8.270 nan 0.000 0.443 114 P HA -0.170 nan 4.420 nan 0.000 0.218 114 P C 0.336 177.864 177.300 0.380 0.000 1.148 114 P CA 1.196 64.425 63.100 0.215 0.000 0.822 114 P CB 0.330 32.100 31.700 0.116 0.000 0.784 115 E N -0.964 119.406 120.200 0.284 0.000 2.153 115 E HA -0.198 4.138 4.350 -0.023 0.000 0.194 115 E C 2.094 178.835 176.600 0.235 0.000 0.988 115 E CA 0.927 57.555 56.400 0.380 0.000 0.811 115 E CB -0.458 29.367 29.700 0.208 0.000 0.746 115 E HN 0.024 nan 8.360 nan 0.000 0.466 116 R N 0.384 120.970 120.500 0.143 0.000 2.092 116 R HA -0.047 4.280 4.340 -0.023 0.000 0.231 116 R C 1.864 178.320 176.300 0.260 0.000 1.119 116 R CA 0.933 57.085 56.100 0.087 0.000 0.970 116 R CB -0.585 29.702 30.300 -0.022 0.000 0.864 116 R HN 0.092 nan 8.270 nan 0.000 0.440 117 V N 0.956 121.024 119.914 0.257 0.000 2.295 117 V HA -0.215 3.891 4.120 -0.023 0.000 0.246 117 V C 2.368 178.602 176.094 0.232 0.000 1.049 117 V CA 2.173 64.634 62.300 0.267 0.000 1.024 117 V CB -0.526 31.429 31.823 0.220 0.000 0.648 117 V HN 0.387 nan 8.190 nan 0.000 0.447 118 K N 0.121 120.638 120.400 0.194 0.000 2.057 118 K HA -0.264 4.042 4.320 -0.023 0.000 0.207 118 K C 2.259 178.935 176.600 0.125 0.000 1.049 118 K CA 2.025 58.356 56.287 0.073 0.000 0.931 118 K CB -0.193 32.255 32.500 -0.085 0.000 0.714 118 K HN 0.590 nan 8.250 nan 0.000 0.440 119 E N -0.570 119.754 120.200 0.207 0.000 2.058 119 E HA -0.180 4.156 4.350 -0.023 0.000 0.194 119 E C 1.888 178.732 176.600 0.407 0.000 0.997 119 E CA 1.518 58.083 56.400 0.275 0.000 0.801 119 E CB -0.291 29.566 29.700 0.261 0.000 0.746 119 E HN 0.484 nan 8.360 nan 0.000 0.450 120 G N 0.670 109.789 108.800 0.531 0.000 2.421 120 G HA2 -0.254 3.693 3.960 -0.023 0.000 0.216 120 G HA3 -0.254 3.693 3.960 -0.023 0.000 0.216 120 G C 1.687 176.609 174.900 0.038 0.000 1.171 120 G CA 1.060 46.314 45.100 0.255 0.000 0.775 120 G HN 0.436 nan 8.290 nan 0.000 0.543 121 A N 0.625 123.496 122.820 0.086 0.000 1.883 121 A HA 0.047 4.353 4.320 -0.023 0.000 0.217 121 A C 2.455 180.048 177.584 0.016 0.000 1.186 121 A CA 1.404 53.462 52.037 0.036 0.000 0.624 121 A CB -0.473 18.552 19.000 0.042 0.000 0.822 121 A HN 0.355 nan 8.150 nan 0.000 0.444 122 L N -1.085 120.158 121.223 0.034 0.000 2.083 122 L HA -0.176 4.150 4.340 -0.023 0.000 0.209 122 L C 2.603 179.484 176.870 0.019 0.000 1.083 122 L CA 1.727 56.580 54.840 0.022 0.000 0.752 122 L CB -0.355 41.722 42.059 0.030 0.000 0.899 122 L HN 0.330 nan 8.230 nan 0.000 0.433 123 K N 0.671 121.088 120.400 0.028 0.000 2.097 123 K HA -0.107 4.199 4.320 -0.023 0.000 0.205 123 K C 2.019 178.586 176.600 -0.055 0.000 1.050 123 K CA 1.516 57.800 56.287 -0.005 0.000 0.938 123 K CB -0.322 32.163 32.500 -0.025 0.000 0.718 123 K HN 0.215 nan 8.250 nan 0.000 0.442 124 A N 0.600 123.372 122.820 -0.079 0.000 1.902 124 A HA -0.097 4.209 4.320 -0.023 0.000 0.217 124 A C 2.224 179.785 177.584 -0.038 0.000 1.181 124 A CA 1.543 53.536 52.037 -0.073 0.000 0.623 124 A CB -0.689 18.270 19.000 -0.068 0.000 0.818 124 A HN 0.315 nan 8.150 nan 0.000 0.443 125 L N -1.273 119.936 121.223 -0.024 0.000 2.046 125 L HA -0.182 4.144 4.340 -0.023 0.000 0.208 125 L C 2.829 179.690 176.870 -0.015 0.000 1.077 125 L CA 1.786 56.616 54.840 -0.016 0.000 0.747 125 L CB -0.407 41.645 42.059 -0.011 0.000 0.896 125 L HN 0.449 nan 8.230 nan 0.000 0.432 126 R N 0.324 120.817 120.500 -0.012 0.000 2.066 126 R HA -0.134 4.192 4.340 -0.023 0.000 0.232 126 R C 2.363 178.656 176.300 -0.012 0.000 1.131 126 R CA 1.197 57.293 56.100 -0.008 0.000 0.955 126 R CB -0.163 30.139 30.300 0.002 0.000 0.851 126 R HN 0.275 nan 8.270 nan 0.000 0.432 127 L N 0.078 121.289 121.223 -0.020 0.000 2.079 127 L HA -0.141 4.185 4.340 -0.023 0.000 0.210 127 L C 2.436 179.295 176.870 -0.020 0.000 1.081 127 L CA 1.368 56.194 54.840 -0.023 0.000 0.752 127 L CB -0.441 41.595 42.059 -0.038 0.000 0.896 127 L HN 0.331 nan 8.230 nan 0.000 0.433 128 A N -0.418 122.389 122.820 -0.021 0.000 2.206 128 A HA 0.165 4.471 4.320 -0.023 0.000 0.211 128 A C 1.719 179.293 177.584 -0.016 0.000 1.158 128 A CA 0.724 52.750 52.037 -0.019 0.000 0.761 128 A CB -0.633 18.356 19.000 -0.019 0.000 0.801 128 A HN 0.524 nan 8.150 nan 0.000 0.473 129 G N -0.517 108.274 108.800 -0.015 0.000 2.305 129 G HA2 -0.197 3.749 3.960 -0.023 0.000 0.287 129 G HA3 -0.197 3.749 3.960 -0.023 0.000 0.287 129 G C 0.164 175.054 174.900 -0.016 0.000 1.036 129 G CA 0.339 45.431 45.100 -0.013 0.000 0.887 129 G HN 0.738 nan 8.290 nan 0.000 0.505 130 V N 0.402 120.306 119.914 -0.017 0.000 2.637 130 V HA 0.417 4.524 4.120 -0.023 0.000 0.296 130 V C 1.322 177.404 176.094 -0.021 0.000 1.046 130 V CA -0.228 62.059 62.300 -0.021 0.000 1.066 130 V CB 1.209 33.019 31.823 -0.021 0.000 0.968 130 V HN 0.424 nan 8.190 nan 0.000 0.483 131 R N 2.419 122.904 120.500 -0.025 0.000 2.424 131 R HA 0.390 4.717 4.340 -0.023 0.000 0.166 131 R C 1.749 178.032 176.300 -0.028 0.000 1.347 131 R CA -0.265 55.821 56.100 -0.024 0.000 1.274 131 R CB -0.738 29.548 30.300 -0.024 0.000 1.949 131 R HN 0.608 nan 8.270 nan 0.000 0.537 132 S N 0.301 115.982 115.700 -0.032 0.000 2.515 132 S HA 0.046 4.503 4.470 -0.023 0.000 0.231 132 S C 0.643 175.211 174.600 -0.054 0.000 0.987 132 S CA 0.541 58.719 58.200 -0.036 0.000 0.936 132 S CB 0.027 63.207 63.200 -0.034 0.000 0.766 132 S HN 0.161 nan 8.310 nan 0.000 0.528 133 R N 1.296 121.760 120.500 -0.061 0.000 2.548 133 R HA 0.308 4.634 4.340 -0.023 0.000 0.280 133 R C -3.155 173.103 176.300 -0.071 0.000 1.061 133 R CA -1.744 54.303 56.100 -0.089 0.000 0.915 133 R CB 1.691 31.931 30.300 -0.098 0.000 1.210 133 R HN 0.015 nan 8.270 nan 0.000 0.442 134 P HA 0.161 nan 4.420 nan 0.000 0.276 134 P C -0.783 176.473 177.300 -0.073 0.000 1.261 134 P CA -0.454 62.580 63.100 -0.111 0.000 0.800 134 P CB 1.099 32.745 31.700 -0.090 0.000 1.066 135 V N 1.612 121.483 119.914 -0.071 0.000 2.427 135 V HA 0.172 4.278 4.120 -0.023 0.000 0.286 135 V C 0.458 176.617 176.094 0.109 0.000 1.034 135 V CA -0.722 61.605 62.300 0.045 0.000 0.893 135 V CB 1.074 32.986 31.823 0.149 0.000 0.982 135 V HN 0.399 nan 8.190 nan 0.000 0.452 136 L N 6.833 128.092 121.223 0.060 0.000 2.290 136 L HA 0.523 4.849 4.340 -0.023 0.000 0.284 136 L C -0.552 176.338 176.870 0.033 0.000 1.078 136 L CA 0.418 55.285 54.840 0.045 0.000 0.815 136 L CB 0.627 42.699 42.059 0.021 0.000 1.162 136 L HN 0.511 nan 8.230 nan 0.000 0.435 137 L N 6.152 127.382 121.223 0.011 0.000 2.329 137 L HA 0.619 4.945 4.340 -0.023 0.000 0.279 137 L C -0.562 176.295 176.870 -0.022 0.000 1.014 137 L CA -1.161 53.654 54.840 -0.041 0.000 0.814 137 L CB 1.861 43.844 42.059 -0.127 0.000 1.257 137 L HN 0.491 nan 8.230 nan 0.000 0.424 138 V N -0.492 119.420 119.914 -0.005 0.000 2.435 138 V HA 0.527 4.633 4.120 -0.023 0.000 0.290 138 V C -0.218 175.912 176.094 0.060 0.000 1.030 138 V CA -0.755 61.575 62.300 0.050 0.000 0.881 138 V CB 1.392 33.257 31.823 0.070 0.000 0.983 138 V HN 0.788 nan 8.190 nan 0.000 0.445 139 E N 3.891 124.169 120.200 0.129 0.000 2.283 139 E HA 0.326 4.662 4.350 -0.023 0.000 0.271 139 E C -0.389 176.362 176.600 0.252 0.000 1.031 139 E CA -0.741 55.767 56.400 0.180 0.000 0.868 139 E CB 0.906 30.785 29.700 0.299 0.000 1.094 139 E HN 0.901 nan 8.360 nan 0.000 0.401 140 N N 1.052 119.922 118.700 0.284 0.000 2.467 140 N HA 0.100 4.826 4.740 -0.023 0.000 0.262 140 N C -0.315 175.443 175.510 0.413 0.000 1.234 140 N CA -0.300 52.953 53.050 0.338 0.000 0.952 140 N CB 1.080 39.819 38.487 0.420 0.000 1.158 140 N HN 0.560 nan 8.380 nan 0.000 0.463 141 T N -5.091 109.633 114.554 0.285 0.000 2.910 141 T HA 0.645 4.981 4.350 -0.023 0.000 0.287 141 T C 0.938 175.700 174.700 0.103 0.000 1.050 141 T CA -0.478 61.694 62.100 0.120 0.000 1.011 141 T CB 1.167 70.058 68.868 0.039 0.000 1.195 141 T HN 0.567 nan 8.240 nan 0.000 0.540 142 A N -0.027 122.774 122.820 -0.032 0.000 2.119 142 A HA 0.542 4.848 4.320 -0.023 0.000 0.217 142 A C 1.673 179.272 177.584 0.026 0.000 1.153 142 A CA 1.101 53.163 52.037 0.041 0.000 0.692 142 A CB -1.679 17.331 19.000 0.016 0.000 0.799 142 A HN 2.198 nan 8.150 nan 0.000 0.458 143 G N -1.894 106.915 108.800 0.014 0.000 2.645 143 G HA2 0.359 4.306 3.960 -0.023 0.000 0.239 143 G HA3 0.359 4.306 3.960 -0.023 0.000 0.239 143 G C 1.000 175.898 174.900 -0.004 0.000 1.331 143 G CA 0.194 45.300 45.100 0.009 0.000 0.890 143 G HN 2.563 nan 8.290 nan 0.000 0.572 144 G N -2.378 106.416 108.800 -0.010 0.000 2.746 144 G HA2 0.483 4.429 3.960 -0.023 0.000 0.685 144 G HA3 0.483 4.429 3.960 -0.023 0.000 0.685 144 G C 1.498 176.392 174.900 -0.009 0.000 1.350 144 G CA 0.867 45.959 45.100 -0.013 0.000 0.837 144 G HN 3.150 nan 8.290 nan 0.000 0.564 145 G N -0.091 108.704 108.800 -0.009 0.000 2.685 145 G HA2 -0.242 3.704 3.960 -0.023 0.000 0.329 145 G HA3 -0.242 3.704 3.960 -0.023 0.000 0.329 145 G C 0.713 175.611 174.900 -0.004 0.000 1.271 145 G CA 1.537 46.634 45.100 -0.006 0.000 1.003 145 G HN 1.779 nan 8.290 nan 0.000 0.549 146 E N 0.643 120.844 120.200 0.000 0.000 2.734 146 E HA 0.200 4.536 4.350 -0.023 0.000 0.211 146 E C 0.193 176.799 176.600 0.010 0.000 0.991 146 E CA -0.321 56.081 56.400 0.004 0.000 1.065 146 E CB 0.556 30.260 29.700 0.006 0.000 1.047 146 E HN 0.394 nan 8.360 nan 0.000 0.470 147 K N 1.502 121.906 120.400 0.006 0.000 2.448 147 K HA 0.154 4.461 4.320 -0.023 0.000 0.278 147 K C -0.073 176.544 176.600 0.029 0.000 1.009 147 K CA 0.021 56.313 56.287 0.008 0.000 0.995 147 K CB 1.279 33.778 32.500 -0.002 0.000 0.917 147 K HN -0.109 nan 8.250 nan 0.000 0.481 148 V N 1.360 121.301 119.914 0.046 0.000 2.743 148 V HA 0.355 4.461 4.120 -0.023 0.000 0.301 148 V C 1.110 177.269 176.094 0.109 0.000 1.057 148 V CA 0.393 62.742 62.300 0.082 0.000 1.006 148 V CB 1.290 33.178 31.823 0.109 0.000 1.024 148 V HN 1.096 nan 8.190 nan 0.000 0.473 149 G N 2.806 111.689 108.800 0.138 0.000 2.137 149 G HA2 -0.152 3.794 3.960 -0.023 0.000 0.237 149 G HA3 -0.152 3.794 3.960 -0.023 0.000 0.237 149 G C 0.791 175.801 174.900 0.184 0.000 1.002 149 G CA 0.513 45.719 45.100 0.176 0.000 0.702 149 G HN 1.296 nan 8.290 nan 0.000 0.515 150 A N -0.584 122.316 122.820 0.133 0.000 1.929 150 A HA 0.289 4.595 4.320 -0.023 0.000 0.216 150 A C 1.663 179.331 177.584 0.141 0.000 1.176 150 A CA 1.091 53.201 52.037 0.122 0.000 0.628 150 A CB -0.009 19.020 19.000 0.048 0.000 0.816 150 A HN 0.347 nan 8.150 nan 0.000 0.444 151 R N -0.601 119.970 120.500 0.119 0.000 2.349 151 R HA 0.344 4.670 4.340 -0.023 0.000 0.299 151 R C 0.251 176.699 176.300 0.248 0.000 1.027 151 R CA -0.638 55.534 56.100 0.120 0.000 0.958 151 R CB 0.309 30.654 30.300 0.075 0.000 1.047 151 R HN 0.328 nan 8.270 nan 0.000 0.468 152 F N 1.419 121.522 119.950 0.254 0.000 2.202 152 F HA -0.145 4.370 4.527 -0.021 0.000 0.301 152 F C 1.912 177.786 175.800 0.125 0.000 1.082 152 F CA 1.135 59.209 58.000 0.122 0.000 1.313 152 F CB -0.385 38.636 39.000 0.035 0.000 1.024 152 F HN 0.492 nan 8.300 nan 0.000 0.495 153 E N 0.047 120.435 120.200 0.313 0.000 2.153 153 E HA -0.206 4.130 4.350 -0.023 0.000 0.194 153 E C 2.110 178.851 176.600 0.234 0.000 0.988 153 E CA 1.212 57.748 56.400 0.227 0.000 0.811 153 E CB -0.335 29.464 29.700 0.164 0.000 0.746 153 E HN 0.507 nan 8.360 nan 0.000 0.466 154 E N -0.170 120.168 120.200 0.230 0.000 2.107 154 E HA -0.157 4.179 4.350 -0.023 0.000 0.191 154 E C 1.549 178.346 176.600 0.328 0.000 0.982 154 E CA 0.565 57.121 56.400 0.260 0.000 0.809 154 E CB 0.066 29.883 29.700 0.194 0.000 0.756 154 E HN 0.108 nan 8.360 nan 0.000 0.459 155 L N 0.804 122.189 121.223 0.269 0.000 2.083 155 L HA -0.116 4.210 4.340 -0.023 0.000 0.209 155 L C 2.407 179.374 176.870 0.161 0.000 1.083 155 L CA 1.772 56.739 54.840 0.211 0.000 0.752 155 L CB -0.787 41.388 42.059 0.193 0.000 0.899 155 L HN 0.180 nan 8.230 nan 0.000 0.433 156 A N -1.336 121.590 122.820 0.176 0.000 1.902 156 A HA -0.283 4.023 4.320 -0.023 0.000 0.217 156 A C 2.163 179.826 177.584 0.130 0.000 1.181 156 A CA 1.710 53.821 52.037 0.124 0.000 0.623 156 A CB -1.240 17.842 19.000 0.136 0.000 0.818 156 A HN 0.639 nan 8.150 nan 0.000 0.443 157 W N 0.480 121.814 121.300 0.058 0.000 2.381 157 W HA -0.079 4.568 4.660 -0.022 0.000 0.301 157 W C 1.674 178.222 176.519 0.049 0.000 1.205 157 W CA 1.536 58.911 57.345 0.049 0.000 1.285 157 W CB -0.329 29.161 29.460 0.050 0.000 1.133 157 W HN 0.227 nan 8.180 nan 0.000 0.521 158 L N 0.695 121.869 121.223 -0.083 0.000 2.042 158 L HA -0.228 4.098 4.340 -0.023 0.000 0.210 158 L C 2.372 179.047 176.870 -0.325 0.000 1.076 158 L CA 1.867 56.517 54.840 -0.317 0.000 0.749 158 L CB -1.049 41.036 42.059 0.043 0.000 0.893 158 L HN 0.139 nan 8.230 nan 0.000 0.432 159 V N -3.509 116.300 119.914 -0.175 0.000 3.608 159 V HA 0.322 4.428 4.120 -0.023 0.000 0.269 159 V C 1.186 177.189 176.094 -0.152 0.000 1.245 159 V CA 0.062 62.281 62.300 -0.135 0.000 1.138 159 V CB -0.858 30.926 31.823 -0.064 0.000 0.841 159 V HN 0.191 nan 8.190 nan 0.000 0.451 160 A N 1.221 123.919 122.820 -0.203 0.000 2.511 160 A HA 0.329 4.635 4.320 -0.023 0.000 0.242 160 A C 0.968 178.454 177.584 -0.163 0.000 1.069 160 A CA 0.828 52.772 52.037 -0.156 0.000 0.763 160 A CB -0.505 18.408 19.000 -0.145 0.000 1.001 160 A HN 0.835 nan 8.150 nan 0.000 0.498 161 D N -0.328 120.017 120.400 -0.093 0.000 2.945 161 D HA -0.149 4.477 4.640 -0.023 0.000 0.225 161 D C 0.270 176.524 176.300 -0.076 0.000 1.158 161 D CA 2.076 56.032 54.000 -0.072 0.000 0.805 161 D CB -1.345 39.414 40.800 -0.068 0.000 1.098 161 D HN 1.352 nan 8.370 nan 0.000 0.426 162 T N -4.315 110.192 114.554 -0.078 0.000 2.841 162 T HA 0.731 5.067 4.350 -0.023 0.000 0.296 162 T C -2.390 172.282 174.700 -0.047 0.000 1.166 162 T CA -0.616 61.444 62.100 -0.065 0.000 1.007 162 T CB 2.424 71.240 68.868 -0.086 0.000 1.253 162 T HN -0.190 nan 8.240 nan 0.000 0.511 163 P HA 0.331 nan 4.420 nan 0.000 0.262 163 P C 0.117 177.408 177.300 -0.016 0.000 1.304 163 P CA -0.295 62.792 63.100 -0.022 0.000 0.859 163 P CB 0.037 31.727 31.700 -0.017 0.000 1.310 164 L N 0.149 121.356 121.223 -0.026 0.000 2.439 164 L HA 0.144 4.470 4.340 -0.023 0.000 0.269 164 L C 1.053 177.909 176.870 -0.024 0.000 1.179 164 L CA 0.287 55.115 54.840 -0.020 0.000 0.828 164 L CB 0.052 42.092 42.059 -0.032 0.000 1.106 164 L HN 0.015 nan 8.230 nan 0.000 0.467 165 Q N 0.821 120.608 119.800 -0.022 0.000 2.873 165 Q HA 0.675 5.002 4.340 -0.023 0.000 0.297 165 Q C -1.415 174.543 176.000 -0.070 0.000 1.064 165 Q CA -0.923 54.851 55.803 -0.047 0.000 0.816 165 Q CB 2.676 31.386 28.738 -0.046 0.000 1.481 165 Q HN 0.328 nan 8.270 nan 0.000 0.488 166 V N 0.218 120.066 119.914 -0.111 0.000 2.769 166 V HA 0.414 4.520 4.120 -0.023 0.000 0.312 166 V C -0.988 174.990 176.094 -0.194 0.000 1.061 166 V CA -0.767 61.461 62.300 -0.120 0.000 0.931 166 V CB 1.823 33.581 31.823 -0.109 0.000 1.010 166 V HN 0.883 nan 8.190 nan 0.000 0.433 167 C N 6.275 125.468 119.300 -0.179 0.000 2.301 167 C HA 0.723 5.169 4.460 -0.023 0.000 0.323 167 C C -0.434 174.446 174.990 -0.183 0.000 1.265 167 C CA -0.765 58.092 59.018 -0.269 0.000 1.503 167 C CB 0.013 27.538 27.740 -0.358 0.000 2.195 167 C HN 0.848 nan 8.230 nan 0.000 0.477 168 L N 6.483 127.584 121.223 -0.203 0.000 2.290 168 L HA 0.502 4.828 4.340 -0.023 0.000 0.284 168 L C -0.123 176.719 176.870 -0.047 0.000 1.078 168 L CA 0.910 55.685 54.840 -0.109 0.000 0.815 168 L CB 0.599 42.566 42.059 -0.155 0.000 1.162 168 L HN 0.738 nan 8.230 nan 0.000 0.435 169 D N 2.885 123.307 120.400 0.035 0.000 2.381 169 D HA 0.146 4.772 4.640 -0.023 0.000 0.235 169 D C 0.886 177.228 176.300 0.069 0.000 1.068 169 D CA 0.171 54.164 54.000 -0.012 0.000 0.832 169 D CB 1.773 42.386 40.800 -0.312 0.000 1.101 169 D HN 0.797 nan 8.370 nan 0.000 0.515 170 T N 0.298 114.905 114.554 0.087 0.000 2.867 170 T HA -0.166 4.170 4.350 -0.023 0.000 0.268 170 T C 2.141 176.948 174.700 0.179 0.000 1.057 170 T CA 0.752 62.939 62.100 0.145 0.000 1.136 170 T CB -0.500 68.445 68.868 0.128 0.000 0.874 170 T HN 0.523 nan 8.240 nan 0.000 0.466 171 C N 1.499 120.866 119.300 0.111 0.000 2.453 171 C HA -0.037 4.410 4.460 -0.023 0.000 0.277 171 C C 2.636 177.851 174.990 0.375 0.000 1.262 171 C CA 0.835 59.977 59.018 0.206 0.000 1.718 171 C CB -1.452 26.365 27.740 0.128 0.000 2.031 171 C HN 0.710 nan 8.230 nan 0.000 0.480 172 H N 0.308 119.519 119.070 0.235 0.000 2.352 172 H HA -0.090 4.454 4.556 -0.021 0.000 0.299 172 H C 2.528 178.012 175.328 0.261 0.000 1.097 172 H CA 1.312 57.508 56.048 0.246 0.000 1.311 172 H CB -0.126 29.786 29.762 0.250 0.000 1.377 172 H HN 0.605 nan 8.280 nan 0.000 0.504 173 A N 0.962 124.039 122.820 0.427 0.000 1.877 173 A HA -0.248 4.058 4.320 -0.023 0.000 0.216 173 A C 2.153 179.995 177.584 0.430 0.000 1.186 173 A CA 1.603 53.903 52.037 0.438 0.000 0.620 173 A CB -0.974 18.255 19.000 0.382 0.000 0.822 173 A HN 0.489 nan 8.150 nan 0.000 0.443 174 Y N 0.569 121.014 120.300 0.243 0.000 2.145 174 Y HA -0.107 4.429 4.550 -0.023 0.000 0.286 174 Y C 2.710 178.694 175.900 0.139 0.000 1.145 174 Y CA 1.165 59.372 58.100 0.178 0.000 1.148 174 Y CB -0.648 37.899 38.460 0.146 0.000 0.981 174 Y HN 0.304 nan 8.280 nan 0.000 0.507 175 A N -0.101 122.841 122.820 0.203 0.000 2.019 175 A HA -0.055 4.251 4.320 -0.023 0.000 0.219 175 A C 2.308 179.899 177.584 0.011 0.000 1.164 175 A CA 1.649 53.734 52.037 0.080 0.000 0.644 175 A CB -1.249 17.851 19.000 0.167 0.000 0.805 175 A HN 0.537 nan 8.150 nan 0.000 0.449 176 A N -2.270 120.584 122.820 0.058 0.000 2.123 176 A HA 0.409 4.715 4.320 -0.023 0.000 0.214 176 A C 1.752 179.241 177.584 -0.158 0.000 1.152 176 A CA 1.497 53.525 52.037 -0.015 0.000 0.728 176 A CB -0.423 18.616 19.000 0.066 0.000 0.814 176 A HN 1.705 nan 8.150 nan 0.000 0.464 177 G N -3.091 105.604 108.800 -0.175 0.000 2.273 177 G HA2 -0.140 3.807 3.960 -0.023 0.000 0.162 177 G HA3 -0.140 3.807 3.960 -0.023 0.000 0.162 177 G C -0.221 174.519 174.900 -0.266 0.000 1.006 177 G CA -0.241 44.697 45.100 -0.269 0.000 0.704 177 G HN 0.258 nan 8.290 nan 0.000 0.487 178 Y N 2.031 122.299 120.300 -0.054 0.000 2.436 178 Y HA 0.445 4.983 4.550 -0.021 0.000 0.343 178 Y C 0.523 176.501 175.900 0.130 0.000 1.008 178 Y CA -0.917 57.192 58.100 0.016 0.000 1.241 178 Y CB 1.093 39.569 38.460 0.027 0.000 1.153 178 Y HN 0.034 nan 8.280 nan 0.000 0.521 179 D N 4.087 124.641 120.400 0.257 0.000 2.541 179 D HA 0.020 4.646 4.640 -0.023 0.000 0.231 179 D C 0.832 177.324 176.300 0.320 0.000 1.163 179 D CA 0.335 54.513 54.000 0.297 0.000 1.077 179 D CB 0.279 41.188 40.800 0.181 0.000 1.110 179 D HN 0.425 nan 8.370 nan 0.000 0.499 180 V N 2.534 122.687 119.914 0.398 0.000 2.626 180 V HA -0.191 3.915 4.120 -0.023 0.000 0.252 180 V C 2.443 178.584 176.094 0.078 0.000 1.067 180 V CA 1.622 64.046 62.300 0.206 0.000 1.081 180 V CB -0.514 31.411 31.823 0.171 0.000 0.686 180 V HN 0.522 nan 8.190 nan 0.000 0.468 181 A N -0.032 122.819 122.820 0.052 0.000 1.873 181 A HA -0.136 4.170 4.320 -0.023 0.000 0.215 181 A C 2.177 179.785 177.584 0.040 0.000 1.186 181 A CA 1.579 53.599 52.037 -0.029 0.000 0.616 181 A CB -0.236 18.731 19.000 -0.056 0.000 0.823 181 A HN 0.500 nan 8.150 nan 0.000 0.442 182 E N -1.149 119.112 120.200 0.100 0.000 2.431 182 E HA 0.058 4.394 4.350 -0.023 0.000 0.200 182 E C -0.389 176.252 176.600 0.068 0.000 0.995 182 E CA 0.477 56.922 56.400 0.075 0.000 0.915 182 E CB 0.306 30.057 29.700 0.085 0.000 0.930 182 E HN 0.526 nan 8.360 nan 0.000 0.496 183 D N 0.265 120.720 120.400 0.091 0.000 2.997 183 D HA 0.108 4.734 4.640 -0.023 0.000 0.362 183 D C -1.821 174.536 176.300 0.095 0.000 1.298 183 D CA -1.685 52.365 54.000 0.084 0.000 0.756 183 D CB 0.733 41.590 40.800 0.095 0.000 1.216 183 D HN -0.165 nan 8.370 nan 0.000 0.496 184 P HA -0.177 nan 4.420 nan 0.000 0.216 184 P C 1.714 179.051 177.300 0.062 0.000 1.150 184 P CA 0.425 63.565 63.100 0.067 0.000 0.837 184 P CB 0.633 32.346 31.700 0.022 0.000 0.786 185 L N 0.371 121.620 121.223 0.044 0.000 2.056 185 L HA 0.037 4.364 4.340 -0.023 0.000 0.207 185 L C 2.592 179.496 176.870 0.057 0.000 1.078 185 L CA 2.300 57.162 54.840 0.037 0.000 0.749 185 L CB -1.592 40.481 42.059 0.023 0.000 0.901 185 L HN -0.045 nan 8.230 nan 0.000 0.433 186 G N -1.392 107.454 108.800 0.076 0.000 2.408 186 G HA2 -0.164 3.783 3.960 -0.023 0.000 0.217 186 G HA3 -0.164 3.783 3.960 -0.023 0.000 0.217 186 G C 1.503 176.487 174.900 0.140 0.000 1.150 186 G CA 0.934 46.093 45.100 0.098 0.000 0.776 186 G HN 0.319 nan 8.290 nan 0.000 0.542 187 V N 0.892 120.901 119.914 0.159 0.000 2.358 187 V HA -0.082 4.024 4.120 -0.023 0.000 0.246 187 V C 2.852 179.028 176.094 0.136 0.000 1.047 187 V CA 1.250 63.675 62.300 0.209 0.000 1.035 187 V CB -0.337 31.614 31.823 0.214 0.000 0.658 187 V HN 0.338 nan 8.190 nan 0.000 0.452 188 L N -0.298 120.964 121.223 0.065 0.000 2.156 188 L HA -0.123 4.203 4.340 -0.023 0.000 0.208 188 L C 2.307 179.173 176.870 -0.006 0.000 1.095 188 L CA 1.174 56.009 54.840 -0.008 0.000 0.770 188 L CB -0.679 41.379 42.059 -0.001 0.000 0.914 188 L HN 0.352 nan 8.230 nan 0.000 0.439 189 D N 0.499 120.923 120.400 0.041 0.000 2.144 189 D HA -0.141 4.485 4.640 -0.023 0.000 0.200 189 D C 2.244 178.584 176.300 0.067 0.000 0.978 189 D CA 1.467 55.493 54.000 0.043 0.000 0.833 189 D CB 0.037 40.871 40.800 0.057 0.000 0.961 189 D HN 0.297 nan 8.370 nan 0.000 0.470 190 A N 0.825 123.724 122.820 0.131 0.000 1.898 190 A HA -0.118 4.188 4.320 -0.023 0.000 0.216 190 A C 2.153 179.852 177.584 0.192 0.000 1.181 190 A CA 0.852 53.022 52.037 0.222 0.000 0.620 190 A CB -0.641 18.580 19.000 0.369 0.000 0.819 190 A HN 0.216 nan 8.150 nan 0.000 0.442 191 L N 0.166 121.376 121.223 -0.023 0.000 2.093 191 L HA -0.126 4.200 4.340 -0.023 0.000 0.208 191 L C 1.870 178.616 176.870 -0.208 0.000 1.085 191 L CA 2.635 57.212 54.840 -0.440 0.000 0.755 191 L CB -0.592 40.972 42.059 -0.825 0.000 0.904 191 L HN 0.457 nan 8.230 nan 0.000 0.435 192 D N -0.907 119.427 120.400 -0.111 0.000 2.144 192 D HA -0.223 4.403 4.640 -0.023 0.000 0.200 192 D C 2.386 178.673 176.300 -0.022 0.000 0.978 192 D CA 1.113 55.073 54.000 -0.068 0.000 0.833 192 D CB -0.006 40.768 40.800 -0.043 0.000 0.961 192 D HN 0.297 nan 8.370 nan 0.000 0.470 193 R N -0.297 120.212 120.500 0.016 0.000 2.073 193 R HA -0.009 4.317 4.340 -0.023 0.000 0.229 193 R C 2.023 178.357 176.300 0.055 0.000 1.120 193 R CA 1.371 57.496 56.100 0.042 0.000 0.967 193 R CB -0.197 30.143 30.300 0.068 0.000 0.862 193 R HN 0.169 nan 8.270 nan 0.000 0.436 194 A N -0.129 122.739 122.820 0.081 0.000 1.855 194 A HA -0.002 4.304 4.320 -0.023 0.000 0.213 194 A C 2.053 179.675 177.584 0.064 0.000 1.195 194 A CA 1.277 53.379 52.037 0.109 0.000 0.610 194 A CB -0.140 18.988 19.000 0.212 0.000 0.837 194 A HN 0.223 nan 8.150 nan 0.000 0.444 195 V N -1.502 118.412 119.914 0.001 0.000 2.788 195 V HA 0.431 4.537 4.120 -0.023 0.000 0.241 195 V C 1.167 177.231 176.094 -0.049 0.000 1.083 195 V CA 0.937 63.217 62.300 -0.033 0.000 1.103 195 V CB -0.482 31.281 31.823 -0.100 0.000 0.800 195 V HN 1.293 nan 8.190 nan 0.000 0.476 196 G N 0.163 108.921 108.800 -0.071 0.000 3.434 196 G HA2 -0.129 3.817 3.960 -0.023 0.000 0.686 196 G HA3 -0.129 3.817 3.960 -0.023 0.000 0.686 196 G C -0.021 174.824 174.900 -0.092 0.000 1.099 196 G CA -0.187 44.876 45.100 -0.062 0.000 0.931 196 G HN 0.179 nan 8.290 nan 0.000 0.520 197 L N 1.404 122.570 121.223 -0.095 0.000 2.353 197 L HA -0.085 4.241 4.340 -0.023 0.000 0.220 197 L C 2.851 179.662 176.870 -0.098 0.000 1.133 197 L CA 1.686 56.459 54.840 -0.112 0.000 0.798 197 L CB -0.174 41.829 42.059 -0.093 0.000 0.922 197 L HN 0.852 nan 8.230 nan 0.000 0.445 198 E N 0.392 120.548 120.200 -0.073 0.000 2.338 198 E HA -0.186 4.150 4.350 -0.023 0.000 0.197 198 E C 1.088 177.647 176.600 -0.070 0.000 1.007 198 E CA 0.801 57.164 56.400 -0.061 0.000 0.849 198 E CB -0.136 29.539 29.700 -0.041 0.000 0.774 198 E HN 0.381 nan 8.360 nan 0.000 0.506 199 R N 0.935 121.384 120.500 -0.085 0.000 2.552 199 R HA 0.278 4.604 4.340 -0.023 0.000 0.314 199 R C -0.191 176.028 176.300 -0.136 0.000 1.041 199 R CA -0.171 55.875 56.100 -0.089 0.000 1.076 199 R CB 0.664 30.922 30.300 -0.071 0.000 1.290 199 R HN -0.032 nan 8.270 nan 0.000 0.563 200 V N 3.188 123.001 119.914 -0.169 0.000 2.313 200 V HA 0.178 4.284 4.120 -0.023 0.000 0.262 200 V C -1.510 174.417 176.094 -0.278 0.000 1.011 200 V CA -0.999 61.163 62.300 -0.231 0.000 0.858 200 V CB 1.825 33.507 31.823 -0.235 0.000 1.104 200 V HN 0.005 nan 8.190 nan 0.000 0.456 201 P HA 0.033 nan 4.420 nan 0.000 0.225 201 P C 0.333 177.334 177.300 -0.497 0.000 1.156 201 P CA 0.796 63.649 63.100 -0.411 0.000 0.787 201 P CB 0.997 32.360 31.700 -0.562 0.000 0.802 202 V N 0.263 119.855 119.914 -0.537 0.000 2.789 202 V HA 0.326 4.432 4.120 -0.023 0.000 0.311 202 V C -0.223 175.579 176.094 -0.485 0.000 1.073 202 V CA -0.883 61.112 62.300 -0.509 0.000 0.921 202 V CB 2.860 34.376 31.823 -0.511 0.000 1.009 202 V HN -0.310 nan 8.190 nan 0.000 0.426 203 V N 3.367 122.988 119.914 -0.489 0.000 2.487 203 V HA 0.446 4.552 4.120 -0.023 0.000 0.298 203 V C -0.762 175.300 176.094 -0.053 0.000 1.028 203 V CA -0.723 61.376 62.300 -0.335 0.000 0.860 203 V CB 1.749 33.309 31.823 -0.440 0.000 0.991 203 V HN 0.827 nan 8.190 nan 0.000 0.427 204 H N 5.036 124.103 119.070 -0.005 0.000 2.872 204 H HA 0.283 4.821 4.556 -0.030 0.000 0.273 204 H C 0.005 175.379 175.328 0.077 0.000 1.205 204 H CA -0.661 55.414 56.048 0.045 0.000 1.342 204 H CB 1.171 30.914 29.762 -0.031 0.000 1.469 204 H HN 0.428 nan 8.280 nan 0.000 0.487 205 L N 4.608 126.041 121.223 0.351 0.000 2.533 205 L HA 0.110 4.436 4.340 -0.023 0.000 0.239 205 L C -0.121 176.861 176.870 0.185 0.000 1.376 205 L CA -0.045 54.994 54.840 0.332 0.000 1.240 205 L CB -0.948 41.434 42.059 0.540 0.000 1.487 205 L HN 0.391 nan 8.230 nan 0.000 0.419 206 N N 0.376 119.106 118.700 0.051 0.000 2.499 206 N HA 0.129 4.855 4.740 -0.023 0.000 0.281 206 N C -0.384 175.122 175.510 -0.008 0.000 1.098 206 N CA -0.508 52.506 53.050 -0.059 0.000 0.979 206 N CB 0.891 39.140 38.487 -0.396 0.000 1.121 206 N HN 0.324 nan 8.380 nan 0.000 0.466 207 D N -0.057 120.349 120.400 0.009 0.000 2.423 207 D HA 0.226 4.852 4.640 -0.023 0.000 0.255 207 D C -0.721 175.590 176.300 0.019 0.000 1.174 207 D CA -0.065 53.937 54.000 0.003 0.000 1.008 207 D CB 1.337 42.142 40.800 0.007 0.000 1.101 207 D HN 0.311 nan 8.370 nan 0.000 0.516 208 S N 0.033 115.739 115.700 0.010 0.000 2.521 208 S HA 0.362 4.818 4.470 -0.023 0.000 0.295 208 S C 0.774 175.399 174.600 0.043 0.000 1.098 208 S CA -0.800 57.454 58.200 0.090 0.000 0.999 208 S CB 1.422 64.757 63.200 0.225 0.000 1.034 208 S HN 0.194 nan 8.310 nan 0.000 0.483 209 V N 3.987 123.898 119.914 -0.004 0.000 2.535 209 V HA 0.201 4.307 4.120 -0.023 0.000 0.246 209 V C 1.760 177.882 176.094 0.047 0.000 1.045 209 V CA 1.449 63.691 62.300 -0.096 0.000 1.058 209 V CB -0.937 30.631 31.823 -0.426 0.000 0.689 209 V HN 0.895 nan 8.190 nan 0.000 0.461 210 G N -0.332 108.548 108.800 0.134 0.000 2.539 210 G HA2 0.478 4.424 3.960 -0.023 0.000 0.258 210 G HA3 0.478 4.424 3.960 -0.023 0.000 0.258 210 G C 0.283 175.310 174.900 0.211 0.000 1.202 210 G CA 0.327 45.519 45.100 0.152 0.000 0.851 210 G HN 0.462 nan 8.290 nan 0.000 0.556 211 G N -0.841 108.034 108.800 0.125 0.000 2.557 211 G HA2 0.443 4.389 3.960 -0.023 0.000 0.292 211 G HA3 0.443 4.389 3.960 -0.023 0.000 0.292 211 G C -0.163 174.602 174.900 -0.225 0.000 1.237 211 G CA -0.761 44.395 45.100 0.093 0.000 0.978 211 G HN 0.737 nan 8.290 nan 0.000 0.498 212 L N 0.775 121.671 121.223 -0.544 0.000 2.584 212 L HA 0.382 4.708 4.340 -0.023 0.000 0.272 212 L C 1.529 178.174 176.870 -0.374 0.000 1.195 212 L CA 1.706 56.045 54.840 -0.835 0.000 0.920 212 L CB 0.089 41.809 42.059 -0.565 0.000 1.173 212 L HN 1.404 nan 8.230 nan 0.000 0.489 213 G N 2.629 111.236 108.800 -0.320 0.000 2.168 213 G HA2 -0.369 3.578 3.960 -0.023 0.000 0.257 213 G HA3 -0.369 3.578 3.960 -0.023 0.000 0.257 213 G C 0.976 175.810 174.900 -0.110 0.000 0.997 213 G CA 0.901 45.895 45.100 -0.178 0.000 0.708 213 G HN 1.171 nan 8.290 nan 0.000 0.520 214 S N -0.903 114.741 115.700 -0.092 0.000 2.522 214 S HA 0.145 4.602 4.470 -0.023 0.000 0.227 214 S C 1.601 176.195 174.600 -0.010 0.000 0.986 214 S CA 1.145 59.323 58.200 -0.036 0.000 0.929 214 S CB 0.031 63.226 63.200 -0.007 0.000 0.769 214 S HN 0.996 nan 8.310 nan 0.000 0.529 215 R N -0.719 119.778 120.500 -0.005 0.000 3.989 215 R HA -0.092 4.234 4.340 -0.023 0.000 0.377 215 R C -0.715 175.606 176.300 0.035 0.000 1.158 215 R CA 0.825 56.931 56.100 0.011 0.000 1.035 215 R CB -2.797 27.500 30.300 -0.006 0.000 1.557 215 R HN 0.445 nan 8.270 nan 0.000 0.551 216 V N 1.259 121.210 119.914 0.061 0.000 2.432 216 V HA 0.232 4.338 4.120 -0.023 0.000 0.275 216 V C 0.362 176.544 176.094 0.148 0.000 1.043 216 V CA -0.346 62.008 62.300 0.090 0.000 0.925 216 V CB 1.598 33.484 31.823 0.105 0.000 0.985 216 V HN 0.092 nan 8.190 nan 0.000 0.466 217 D N 4.038 124.520 120.400 0.137 0.000 2.493 217 D HA 0.226 4.852 4.640 -0.023 0.000 0.235 217 D C -0.457 175.976 176.300 0.222 0.000 1.117 217 D CA -0.083 54.044 54.000 0.212 0.000 0.930 217 D CB 0.009 40.878 40.800 0.116 0.000 1.010 217 D HN 0.740 nan 8.370 nan 0.000 0.514 218 H N 3.339 122.507 119.070 0.163 0.000 3.092 218 H HA 0.218 4.759 4.556 -0.024 0.000 0.308 218 H C -0.213 175.216 175.328 0.168 0.000 1.047 218 H CA -0.668 55.424 56.048 0.074 0.000 1.466 218 H CB 0.410 30.193 29.762 0.034 0.000 1.597 218 H HN 0.412 nan 8.280 nan 0.000 0.512 219 H N 2.444 121.641 119.070 0.213 0.000 2.852 219 H HA 0.400 4.942 4.556 -0.023 0.000 0.362 219 H C -0.176 175.099 175.328 -0.088 0.000 1.122 219 H CA -0.055 56.029 56.048 0.060 0.000 1.419 219 H CB 1.118 30.899 29.762 0.032 0.000 1.401 219 H HN 0.574 nan 8.280 nan 0.000 0.609 220 A N 2.285 125.102 122.820 -0.005 0.000 2.498 220 A HA 0.305 4.611 4.320 -0.023 0.000 0.298 220 A C -0.770 176.729 177.584 -0.142 0.000 1.075 220 A CA -0.935 50.999 52.037 -0.172 0.000 0.714 220 A CB 1.093 20.009 19.000 -0.140 0.000 1.299 220 A HN 0.722 nan 8.150 nan 0.000 0.407 221 H N 0.597 119.615 119.070 -0.086 0.000 2.822 221 H HA 0.167 4.708 4.556 -0.025 0.000 0.373 221 H C 0.267 175.579 175.328 -0.026 0.000 1.223 221 H CA 0.387 56.381 56.048 -0.091 0.000 1.436 221 H CB 0.297 29.908 29.762 -0.251 0.000 1.439 221 H HN 0.532 nan 8.280 nan 0.000 0.618 222 L N 2.100 123.408 121.223 0.142 0.000 2.525 222 L HA -0.143 4.183 4.340 -0.023 0.000 0.278 222 L C 1.376 178.389 176.870 0.240 0.000 1.218 222 L CA 0.186 55.060 54.840 0.058 0.000 0.878 222 L CB 0.129 41.998 42.059 -0.316 0.000 1.127 222 L HN 0.657 nan 8.230 nan 0.000 0.492 223 L N 1.315 122.661 121.223 0.205 0.000 5.051 223 L HA -0.326 4.000 4.340 -0.023 0.000 0.432 223 L C 1.236 178.237 176.870 0.219 0.000 1.055 223 L CA 0.729 55.710 54.840 0.236 0.000 1.095 223 L CB -1.124 41.085 42.059 0.250 0.000 1.957 223 L HN 0.803 nan 8.230 nan 0.000 0.727 224 Q N -0.536 119.350 119.800 0.142 0.000 2.247 224 Q HA 0.276 4.602 4.340 -0.023 0.000 0.211 224 Q C 1.109 177.099 176.000 -0.017 0.000 0.861 224 Q CA 0.519 56.340 55.803 0.030 0.000 0.949 224 Q CB 1.199 29.884 28.738 -0.088 0.000 1.115 224 Q HN 0.569 nan 8.270 nan 0.000 0.507 225 G N -0.059 108.740 108.800 -0.002 0.000 3.107 225 G HA2 0.183 4.129 3.960 -0.023 0.000 0.232 225 G HA3 0.183 4.129 3.960 -0.023 0.000 0.232 225 G C 0.349 175.233 174.900 -0.027 0.000 1.339 225 G CA -0.388 44.693 45.100 -0.031 0.000 1.033 225 G HN -0.147 nan 8.290 nan 0.000 0.567 226 K N -0.623 119.750 120.400 -0.046 0.000 2.418 226 K HA 0.217 4.523 4.320 -0.023 0.000 0.195 226 K C 2.032 178.502 176.600 -0.218 0.000 1.035 226 K CA 0.275 56.532 56.287 -0.051 0.000 1.003 226 K CB 0.127 32.688 32.500 0.101 0.000 0.793 226 K HN 0.449 nan 8.250 nan 0.000 0.494 227 I N -0.025 120.359 120.570 -0.310 0.000 2.585 227 I HA -0.053 4.103 4.170 -0.023 0.000 0.254 227 I C 1.556 177.595 176.117 -0.130 0.000 1.129 227 I CA 0.626 61.715 61.300 -0.351 0.000 1.455 227 I CB -0.516 37.278 38.000 -0.344 0.000 1.111 227 I HN 0.216 nan 8.210 nan 0.000 0.433 228 G N 1.757 110.531 108.800 -0.043 0.000 2.622 228 G HA2 -0.347 3.599 3.960 -0.023 0.000 0.307 228 G HA3 -0.347 3.599 3.960 -0.023 0.000 0.307 228 G C 0.812 175.745 174.900 0.055 0.000 1.226 228 G CA 0.487 45.611 45.100 0.039 0.000 0.997 228 G HN 0.329 nan 8.290 nan 0.000 0.551 229 E N 1.953 122.170 120.200 0.029 0.000 2.463 229 E HA -0.034 4.302 4.350 -0.023 0.000 0.201 229 E C 2.533 179.026 176.600 -0.178 0.000 1.045 229 E CA 1.236 57.600 56.400 -0.060 0.000 0.872 229 E CB -0.802 28.873 29.700 -0.042 0.000 0.797 229 E HN 0.694 nan 8.360 nan 0.000 0.538 230 G N 1.160 109.894 108.800 -0.111 0.000 2.432 230 G HA2 -0.218 3.728 3.960 -0.023 0.000 0.219 230 G HA3 -0.218 3.728 3.960 -0.023 0.000 0.219 230 G C 1.639 176.453 174.900 -0.144 0.000 1.135 230 G CA 0.228 45.263 45.100 -0.108 0.000 0.767 230 G HN 0.226 nan 8.290 nan 0.000 0.550 231 L N 0.037 121.168 121.223 -0.154 0.000 2.201 231 L HA -0.000 4.326 4.340 -0.023 0.000 0.212 231 L C 2.754 179.345 176.870 -0.465 0.000 1.105 231 L CA 1.171 55.926 54.840 -0.141 0.000 0.775 231 L CB -0.288 41.804 42.059 0.054 0.000 0.913 231 L HN 0.264 nan 8.230 nan 0.000 0.440 232 K N 0.309 120.120 120.400 -0.982 0.000 2.057 232 K HA -0.160 4.146 4.320 -0.023 0.000 0.207 232 K C 2.296 178.557 176.600 -0.566 0.000 1.049 232 K CA 1.016 56.440 56.287 -1.438 0.000 0.931 232 K CB 0.094 31.644 32.500 -1.583 0.000 0.714 232 K HN 0.149 nan 8.250 nan 0.000 0.440 233 R N 0.465 120.751 120.500 -0.356 0.000 2.115 233 R HA -0.067 4.259 4.340 -0.023 0.000 0.230 233 R C 2.254 178.498 176.300 -0.094 0.000 1.111 233 R CA 0.929 56.920 56.100 -0.182 0.000 0.976 233 R CB -0.425 29.803 30.300 -0.121 0.000 0.870 233 R HN 0.150 nan 8.270 nan 0.000 0.445 234 V N 0.520 120.402 119.914 -0.053 0.000 2.346 234 V HA -0.189 3.917 4.120 -0.023 0.000 0.244 234 V C 2.025 178.185 176.094 0.110 0.000 1.037 234 V CA 1.353 63.697 62.300 0.072 0.000 1.029 234 V CB -0.629 31.283 31.823 0.148 0.000 0.663 234 V HN 0.097 nan 8.190 nan 0.000 0.454 235 F N 0.600 120.430 119.950 -0.201 0.000 2.161 235 F HA -0.137 4.369 4.527 -0.035 0.000 0.300 235 F C 1.741 177.336 175.800 -0.341 0.000 1.089 235 F CA 1.657 59.344 58.000 -0.521 0.000 1.282 235 F CB -0.064 38.722 39.000 -0.357 0.000 1.010 235 F HN 0.042 nan 8.300 nan 0.000 0.485 236 L N -0.298 120.800 121.223 -0.209 0.000 2.628 236 L HA 0.082 4.408 4.340 -0.023 0.000 0.229 236 L C 0.337 177.128 176.870 -0.131 0.000 1.137 236 L CA -0.125 54.582 54.840 -0.222 0.000 0.909 236 L CB -0.651 41.322 42.059 -0.143 0.000 1.137 236 L HN -0.024 nan 8.230 nan 0.000 0.470 237 D N 1.800 122.154 120.400 -0.075 0.000 2.450 237 D HA 0.010 4.636 4.640 -0.023 0.000 0.247 237 D C -1.601 174.679 176.300 -0.033 0.000 1.162 237 D CA -1.274 52.706 54.000 -0.033 0.000 0.879 237 D CB 1.909 42.714 40.800 0.008 0.000 1.163 237 D HN -0.057 nan 8.370 nan 0.000 0.472 238 P HA -0.115 nan 4.420 nan 0.000 0.218 238 P C 0.977 178.265 177.300 -0.019 0.000 1.146 238 P CA 1.092 64.174 63.100 -0.031 0.000 0.813 238 P CB 0.206 31.890 31.700 -0.027 0.000 0.778 239 R N -1.066 119.427 120.500 -0.012 0.000 2.235 239 R HA 0.083 4.409 4.340 -0.023 0.000 0.213 239 R C 1.378 177.675 176.300 -0.005 0.000 1.059 239 R CA 0.726 56.818 56.100 -0.012 0.000 0.997 239 R CB -0.346 29.944 30.300 -0.016 0.000 0.884 239 R HN 0.280 nan 8.270 nan 0.000 0.462 240 L N 0.837 122.075 121.223 0.025 0.000 2.857 240 L HA 0.152 4.478 4.340 -0.023 0.000 0.249 240 L C 1.553 178.482 176.870 0.098 0.000 1.172 240 L CA -0.165 54.718 54.840 0.072 0.000 0.980 240 L CB 0.235 42.419 42.059 0.208 0.000 1.299 240 L HN 0.093 nan 8.230 nan 0.000 0.535 241 K N -0.597 119.814 120.400 0.019 0.000 2.281 241 K HA -0.155 4.151 4.320 -0.023 0.000 0.203 241 K C 0.257 176.863 176.600 0.009 0.000 1.046 241 K CA 1.450 57.727 56.287 -0.018 0.000 0.938 241 K CB -0.030 32.445 32.500 -0.041 0.000 0.737 241 K HN 0.250 nan 8.250 nan 0.000 0.458 242 D N 0.590 120.999 120.400 0.016 0.000 2.463 242 D HA 0.108 4.734 4.640 -0.023 0.000 0.224 242 D C 0.008 176.311 176.300 0.005 0.000 1.174 242 D CA -0.059 53.947 54.000 0.010 0.000 0.829 242 D CB 0.455 41.252 40.800 -0.005 0.000 0.993 242 D HN 0.104 nan 8.370 nan 0.000 0.497 243 R N 0.119 120.630 120.500 0.019 0.000 2.606 243 R HA 0.539 4.865 4.340 -0.023 0.000 0.249 243 R C -0.022 176.240 176.300 -0.063 0.000 1.127 243 R CA -0.904 55.137 56.100 -0.098 0.000 1.133 243 R CB 0.661 30.795 30.300 -0.276 0.000 1.243 243 R HN -0.219 nan 8.270 nan 0.000 0.558 244 V N 1.944 121.726 119.914 -0.220 0.000 2.398 244 V HA 0.399 4.506 4.120 -0.023 0.000 0.286 244 V C -0.691 175.263 176.094 -0.234 0.000 1.026 244 V CA -0.452 61.785 62.300 -0.105 0.000 0.868 244 V CB 0.890 32.649 31.823 -0.105 0.000 0.982 244 V HN 0.414 nan 8.190 nan 0.000 0.443 245 F N 5.279 125.308 119.950 0.131 0.000 2.449 245 F HA 0.625 5.132 4.527 -0.034 0.000 0.342 245 F C -0.070 175.859 175.800 0.215 0.000 1.127 245 F CA -0.668 57.478 58.000 0.243 0.000 0.975 245 F CB 1.585 40.881 39.000 0.494 0.000 1.146 245 F HN 0.171 nan 8.300 nan 0.000 0.444 246 I N 4.887 125.704 120.570 0.411 0.000 2.436 246 I HA 0.307 4.463 4.170 -0.023 0.000 0.289 246 I C -0.798 175.599 176.117 0.468 0.000 1.010 246 I CA -0.857 60.684 61.300 0.402 0.000 1.098 246 I CB 1.680 39.904 38.000 0.373 0.000 1.266 246 I HN 0.381 nan 8.210 nan 0.000 0.434 247 L N 7.014 128.557 121.223 0.534 0.000 2.307 247 L HA 0.413 4.740 4.340 -0.023 0.000 0.282 247 L C 0.005 177.084 176.870 0.348 0.000 1.051 247 L CA 0.227 55.349 54.840 0.469 0.000 0.804 247 L CB 0.791 43.233 42.059 0.639 0.000 1.197 247 L HN 0.532 nan 8.230 nan 0.000 0.431 248 E N 4.078 124.390 120.200 0.186 0.000 2.683 248 E HA 0.358 4.694 4.350 -0.023 0.000 0.224 248 E C -0.903 175.814 176.600 0.194 0.000 1.046 248 E CA -0.323 56.171 56.400 0.157 0.000 0.811 248 E CB 0.716 30.461 29.700 0.075 0.000 1.296 248 E HN 0.763 nan 8.360 nan 0.000 0.421 249 T N -1.862 112.761 114.554 0.115 0.000 2.838 249 T HA 0.522 4.858 4.350 -0.023 0.000 0.292 249 T C -2.770 171.943 174.700 0.023 0.000 1.113 249 T CA -2.548 59.562 62.100 0.018 0.000 1.008 249 T CB 1.184 69.999 68.868 -0.090 0.000 1.259 249 T HN -0.133 nan 8.240 nan 0.000 0.520 250 P HA 0.206 nan 4.420 nan 0.000 0.263 250 P C -0.414 176.914 177.300 0.046 0.000 1.175 250 P CA -0.198 62.929 63.100 0.045 0.000 0.761 250 P CB 0.351 32.081 31.700 0.050 0.000 0.794 251 R N 1.876 122.361 120.500 -0.024 0.000 2.598 251 R HA 0.850 5.176 4.340 -0.023 0.000 0.279 251 R C 0.390 176.652 176.300 -0.063 0.000 0.984 251 R CA -0.523 55.526 56.100 -0.085 0.000 0.999 251 R CB 1.556 31.828 30.300 -0.047 0.000 1.114 251 R HN 0.776 nan 8.270 nan 0.000 0.493 252 G N 1.136 109.886 108.800 -0.083 0.000 2.340 252 G HA2 0.127 4.073 3.960 -0.023 0.000 0.300 252 G HA3 0.127 4.073 3.960 -0.023 0.000 0.300 252 G C -2.703 172.170 174.900 -0.045 0.000 1.488 252 G CA -0.903 44.168 45.100 -0.049 0.000 0.878 252 G HN 0.206 nan 8.290 nan 0.000 0.618 253 P HA -0.103 nan 4.420 nan 0.000 0.215 253 P C 1.608 178.905 177.300 -0.004 0.000 1.157 253 P CA 1.523 64.624 63.100 0.001 0.000 0.874 253 P CB 0.368 32.072 31.700 0.007 0.000 0.790 254 E N 0.371 120.558 120.200 -0.021 0.000 2.047 254 E HA -0.219 4.118 4.350 -0.023 0.000 0.191 254 E C 1.723 178.292 176.600 -0.052 0.000 0.987 254 E CA 1.589 57.978 56.400 -0.019 0.000 0.799 254 E CB -0.304 29.377 29.700 -0.031 0.000 0.752 254 E HN 0.176 nan 8.360 nan 0.000 0.449 255 E N 0.941 121.053 120.200 -0.147 0.000 2.051 255 E HA -0.158 4.178 4.350 -0.023 0.000 0.192 255 E C 1.883 178.342 176.600 -0.234 0.000 0.991 255 E CA 1.565 57.770 56.400 -0.326 0.000 0.799 255 E CB -0.164 29.315 29.700 -0.369 0.000 0.748 255 E HN 0.287 nan 8.360 nan 0.000 0.449 256 D N 0.210 120.516 120.400 -0.156 0.000 2.117 256 D HA -0.121 4.506 4.640 -0.023 0.000 0.197 256 D C 1.865 178.259 176.300 0.157 0.000 0.987 256 D CA 1.471 55.440 54.000 -0.052 0.000 0.829 256 D CB -0.452 40.376 40.800 0.046 0.000 0.961 256 D HN 0.209 nan 8.370 nan 0.000 0.460 257 A N 1.085 123.965 122.820 0.100 0.000 1.908 257 A HA -0.191 4.115 4.320 -0.023 0.000 0.218 257 A C 2.120 179.763 177.584 0.100 0.000 1.181 257 A CA 1.364 53.461 52.037 0.099 0.000 0.627 257 A CB -1.147 17.891 19.000 0.063 0.000 0.818 257 A HN 0.441 nan 8.150 nan 0.000 0.445 258 W N 1.284 122.522 121.300 -0.103 0.000 2.332 258 W HA -0.213 4.431 4.660 -0.027 0.000 0.321 258 W C 1.744 178.166 176.519 -0.162 0.000 1.219 258 W CA 2.013 59.268 57.345 -0.150 0.000 1.277 258 W CB -0.975 28.357 29.460 -0.213 0.000 1.161 258 W HN 0.536 nan 8.180 nan 0.000 0.476 259 N N 0.414 119.277 118.700 0.273 0.000 2.120 259 N HA -0.198 4.528 4.740 -0.023 0.000 0.188 259 N C 2.019 177.605 175.510 0.127 0.000 1.024 259 N CA 1.953 55.114 53.050 0.184 0.000 0.852 259 N CB -0.663 38.028 38.487 0.340 0.000 1.003 259 N HN 0.104 nan 8.380 nan 0.000 0.424 260 L N 0.525 121.913 121.223 0.275 0.000 2.093 260 L HA -0.094 4.232 4.340 -0.023 0.000 0.208 260 L C 2.335 179.170 176.870 -0.058 0.000 1.085 260 L CA 1.034 55.982 54.840 0.179 0.000 0.755 260 L CB -0.233 41.956 42.059 0.217 0.000 0.904 260 L HN 0.140 nan 8.230 nan 0.000 0.435 261 R N -0.728 119.693 120.500 -0.131 0.000 2.096 261 R HA -0.114 4.212 4.340 -0.023 0.000 0.235 261 R C 2.214 178.277 176.300 -0.396 0.000 1.127 261 R CA 1.076 57.034 56.100 -0.237 0.000 0.968 261 R CB -0.304 29.838 30.300 -0.263 0.000 0.861 261 R HN 0.169 nan 8.270 nan 0.000 0.440 262 V N 0.069 119.642 119.914 -0.569 0.000 2.323 262 V HA -0.193 3.913 4.120 -0.023 0.000 0.244 262 V C 1.851 177.290 176.094 -1.091 0.000 1.041 262 V CA 1.515 63.254 62.300 -0.934 0.000 1.025 262 V CB -0.502 30.662 31.823 -1.099 0.000 0.656 262 V HN 0.129 nan 8.190 nan 0.000 0.451 263 F N 0.965 120.398 119.950 -0.863 0.000 2.095 263 F HA -0.170 4.359 4.527 0.003 0.000 0.298 263 F C 2.609 178.042 175.800 -0.612 0.000 1.104 263 F CA 1.751 59.229 58.000 -0.871 0.000 1.232 263 F CB -0.554 37.879 39.000 -0.945 0.000 0.987 263 F HN 0.017 nan 8.300 nan 0.000 0.475 264 R N -0.504 119.815 120.500 -0.302 0.000 2.115 264 R HA -0.055 4.271 4.340 -0.023 0.000 0.230 264 R C 2.377 178.628 176.300 -0.082 0.000 1.111 264 R CA 1.036 57.027 56.100 -0.181 0.000 0.976 264 R CB -0.645 29.575 30.300 -0.134 0.000 0.870 264 R HN 0.262 nan 8.270 nan 0.000 0.445 265 A N 0.404 123.133 122.820 -0.152 0.000 1.898 265 A HA -0.151 4.155 4.320 -0.023 0.000 0.216 265 A C 1.449 179.112 177.584 0.132 0.000 1.181 265 A CA 0.928 52.929 52.037 -0.061 0.000 0.620 265 A CB -0.607 18.302 19.000 -0.153 0.000 0.819 265 A HN 0.346 nan 8.150 nan 0.000 0.442 266 W N -0.597 120.680 121.300 -0.038 0.000 2.358 266 W HA -0.061 4.582 4.660 -0.028 0.000 0.303 266 W C 1.955 178.554 176.519 0.133 0.000 1.208 266 W CA 0.816 58.191 57.345 0.049 0.000 1.274 266 W CB -1.394 28.105 29.460 0.065 0.000 1.138 266 W HN 0.351 nan 8.180 nan 0.000 0.515 267 L N 1.087 122.555 121.223 0.407 0.000 2.127 267 L HA -0.183 4.143 4.340 -0.023 0.000 0.211 267 L C 2.007 178.959 176.870 0.137 0.000 1.089 267 L CA 1.919 56.923 54.840 0.274 0.000 0.757 267 L CB -0.891 41.294 42.059 0.210 0.000 0.899 267 L HN 0.017 nan 8.230 nan 0.000 0.434 268 E N -0.718 119.550 120.200 0.113 0.000 2.338 268 E HA -0.181 4.155 4.350 -0.023 0.000 0.197 268 E C 1.364 178.001 176.600 0.061 0.000 1.007 268 E CA 0.869 57.310 56.400 0.068 0.000 0.849 268 E CB 0.033 29.761 29.700 0.048 0.000 0.774 268 E HN 0.647 nan 8.360 nan 0.000 0.506 269 E N 0.413 120.664 120.200 0.086 0.000 2.474 269 E HA 0.146 4.482 4.350 -0.023 0.000 0.195 269 E C 0.433 177.046 176.600 0.022 0.000 1.039 269 E CA -0.389 56.043 56.400 0.054 0.000 0.881 269 E CB 0.557 30.296 29.700 0.066 0.000 0.970 269 E HN 0.108 nan 8.360 nan 0.000 0.486 270 A N 0.000 122.832 122.820 0.020 0.000 2.254 270 A HA 0.000 4.306 4.320 -0.023 0.000 0.244 270 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 270 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 270 A HN 0.000 nan 8.150 nan 0.000 0.486