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 3jq6_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE XNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPX AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.538 176.600 -0.103 0.000 1.382 2 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 2 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 3 A N 4.495 127.237 122.820 -0.130 0.000 2.388 3 A HA 0.607 4.927 4.320 -0.000 0.000 0.257 3 A C -2.156 175.283 177.584 -0.241 0.000 1.095 3 A CA -0.967 50.944 52.037 -0.209 0.000 0.791 3 A CB -0.062 18.802 19.000 -0.226 0.000 1.029 3 A HN 0.398 nan 8.150 nan 0.000 0.489 4 P HA 0.400 nan 4.420 nan 0.000 0.272 4 P C -0.554 176.623 177.300 -0.205 0.000 1.240 4 P CA -0.005 62.913 63.100 -0.304 0.000 0.791 4 P CB 1.056 32.446 31.700 -0.516 0.000 0.978 5 A N 0.570 123.381 122.820 -0.016 0.000 2.386 5 A HA 0.754 5.074 4.320 -0.000 0.000 0.311 5 A C -0.920 176.777 177.584 0.188 0.000 1.068 5 A CA -0.636 51.408 52.037 0.012 0.000 0.743 5 A CB 1.485 20.461 19.000 -0.040 0.000 1.258 5 A HN 0.606 nan 8.150 nan 0.000 0.429 6 A N 1.075 123.984 122.820 0.148 0.000 2.414 6 A HA 0.699 5.019 4.320 -0.000 0.000 0.306 6 A C -1.015 176.627 177.584 0.098 0.000 1.054 6 A CA -0.468 51.614 52.037 0.075 0.000 0.724 6 A CB 1.423 20.346 19.000 -0.127 0.000 1.267 6 A HN 1.161 nan 8.150 nan 0.000 0.418 7 V N 2.292 122.258 119.914 0.087 0.000 2.394 7 V HA 0.458 4.578 4.120 -0.000 0.000 0.282 7 V C -0.432 175.686 176.094 0.039 0.000 1.031 7 V CA -0.330 62.028 62.300 0.096 0.000 0.881 7 V CB 1.380 33.268 31.823 0.109 0.000 0.982 7 V HN 0.630 nan 8.190 nan 0.000 0.451 8 V N 4.312 124.267 119.914 0.068 0.000 2.407 8 V HA 0.412 4.531 4.120 -0.000 0.000 0.291 8 V C 0.398 176.564 176.094 0.119 0.000 1.018 8 V CA -0.612 61.719 62.300 0.052 0.000 0.842 8 V CB 1.952 33.798 31.823 0.039 0.000 0.996 8 V HN 0.988 nan 8.190 nan 0.000 0.426 9 T N 0.835 115.443 114.554 0.091 0.000 2.910 9 T HA 0.522 4.872 4.350 -0.000 0.000 0.293 9 T C 1.040 175.898 174.700 0.264 0.000 1.015 9 T CA 0.382 62.593 62.100 0.185 0.000 1.094 9 T CB 1.308 70.144 68.868 -0.053 0.000 0.968 9 T HN 1.972 nan 8.240 nan 0.000 0.521 10 G N 1.272 110.354 108.800 0.469 0.000 2.338 10 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.296 10 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.296 10 G C 0.608 175.595 174.900 0.145 0.000 1.040 10 G CA -0.002 45.244 45.100 0.243 0.000 1.004 10 G HN 1.572 nan 8.290 nan 0.000 0.509 11 A N -0.985 121.920 122.820 0.141 0.000 2.387 11 A HA 0.746 5.066 4.320 -0.000 0.000 0.234 11 A C 2.268 179.885 177.584 0.055 0.000 1.253 11 A CA 1.199 53.290 52.037 0.089 0.000 0.894 11 A CB -0.049 19.009 19.000 0.096 0.000 0.963 11 A HN 1.705 nan 8.150 nan 0.000 0.508 12 A N 0.373 123.225 122.820 0.053 0.000 1.969 12 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 12 A C 1.072 178.651 177.584 -0.009 0.000 1.169 12 A CA 1.250 53.286 52.037 -0.000 0.000 0.635 12 A CB -0.010 18.974 19.000 -0.027 0.000 0.810 12 A HN 0.526 nan 8.150 nan 0.000 0.445 13 K N -3.112 117.293 120.400 0.009 0.000 2.469 13 K HA 0.671 4.991 4.320 -0.000 0.000 0.268 13 K C 0.119 176.721 176.600 0.003 0.000 1.027 13 K CA -1.043 55.244 56.287 -0.000 0.000 0.893 13 K CB 1.516 34.016 32.500 0.000 0.000 1.460 13 K HN 0.171 nan 8.250 nan 0.000 0.449 14 R N -0.423 120.073 120.500 -0.006 0.000 3.923 14 R HA -0.302 4.038 4.340 -0.000 0.000 0.400 14 R C 1.444 177.735 176.300 -0.013 0.000 0.241 14 R CA 1.596 57.688 56.100 -0.013 0.000 1.284 14 R CB -1.690 28.600 30.300 -0.016 0.000 1.006 14 R HN 0.649 nan 8.270 nan 0.000 0.559 15 I N 0.499 121.059 120.570 -0.018 0.000 2.286 15 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 15 I C 2.540 178.653 176.117 -0.007 0.000 1.104 15 I CA 1.701 62.990 61.300 -0.019 0.000 1.397 15 I CB -0.606 37.375 38.000 -0.032 0.000 1.072 15 I HN 0.747 nan 8.210 nan 0.000 0.417 16 G N 0.744 109.548 108.800 0.007 0.000 2.446 16 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 16 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 16 G C 1.769 176.679 174.900 0.017 0.000 1.168 16 G CA 0.847 45.959 45.100 0.021 0.000 0.771 16 G HN 0.284 nan 8.290 nan 0.000 0.551 17 R N 0.585 121.092 120.500 0.012 0.000 2.081 17 R HA 0.015 4.354 4.340 -0.000 0.000 0.235 17 R C 2.869 179.168 176.300 -0.002 0.000 1.131 17 R CA 1.545 57.647 56.100 0.004 0.000 0.960 17 R CB -0.447 29.850 30.300 -0.005 0.000 0.856 17 R HN 0.279 nan 8.270 nan 0.000 0.436 18 A N 1.108 123.925 122.820 -0.005 0.000 1.908 18 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 18 A C 2.160 179.742 177.584 -0.004 0.000 1.181 18 A CA 1.595 53.629 52.037 -0.005 0.000 0.627 18 A CB -0.528 18.467 19.000 -0.009 0.000 0.818 18 A HN 0.391 nan 8.150 nan 0.000 0.445 19 I N -0.378 120.186 120.570 -0.009 0.000 2.179 19 I HA -0.274 3.895 4.170 -0.000 0.000 0.242 19 I C 3.005 179.110 176.117 -0.020 0.000 1.088 19 I CA 1.066 62.353 61.300 -0.021 0.000 1.357 19 I CB -0.405 37.577 38.000 -0.029 0.000 1.051 19 I HN 0.357 nan 8.210 nan 0.000 0.409 20 A N 0.434 123.252 122.820 -0.003 0.000 1.883 20 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 20 A C 2.443 180.048 177.584 0.035 0.000 1.186 20 A CA 1.938 53.983 52.037 0.013 0.000 0.624 20 A CB -1.031 17.983 19.000 0.024 0.000 0.822 20 A HN 0.248 nan 8.150 nan 0.000 0.444 21 V N 0.219 120.145 119.914 0.021 0.000 2.343 21 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 21 V C 2.582 178.719 176.094 0.073 0.000 1.051 21 V CA 2.162 64.482 62.300 0.034 0.000 1.036 21 V CB -0.566 31.262 31.823 0.008 0.000 0.654 21 V HN 0.446 nan 8.190 nan 0.000 0.451 22 K N -0.226 120.199 120.400 0.041 0.000 2.057 22 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 22 K C 2.128 178.758 176.600 0.051 0.000 1.049 22 K CA 1.337 57.649 56.287 0.040 0.000 0.931 22 K CB -0.501 32.009 32.500 0.016 0.000 0.714 22 K HN 0.381 nan 8.250 nan 0.000 0.440 23 L N 0.107 121.337 121.223 0.013 0.000 2.012 23 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 23 L C 2.760 179.727 176.870 0.161 0.000 1.073 23 L CA 1.358 56.189 54.840 -0.016 0.000 0.748 23 L CB -0.645 41.276 42.059 -0.230 0.000 0.891 23 L HN 0.368 nan 8.230 nan 0.000 0.431 24 H N 0.389 119.491 119.070 0.053 0.000 2.352 24 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 24 H C 2.202 177.560 175.328 0.051 0.000 1.097 24 H CA 2.000 58.080 56.048 0.054 0.000 1.311 24 H CB 0.190 29.966 29.762 0.023 0.000 1.377 24 H HN 0.445 nan 8.280 nan 0.000 0.504 25 Q N -0.500 119.386 119.800 0.143 0.000 2.170 25 Q HA -0.086 4.254 4.340 -0.000 0.000 0.203 25 Q C 1.958 177.976 176.000 0.031 0.000 0.976 25 Q CA 1.893 57.742 55.803 0.077 0.000 0.858 25 Q CB 0.158 28.947 28.738 0.084 0.000 0.907 25 Q HN 0.425 nan 8.270 nan 0.000 0.433 26 T N -1.363 113.234 114.554 0.071 0.000 3.118 26 T HA 0.101 4.450 4.350 -0.000 0.000 0.260 26 T C 1.101 175.815 174.700 0.023 0.000 1.139 26 T CA 0.819 62.968 62.100 0.082 0.000 1.085 26 T CB 0.288 69.258 68.868 0.170 0.000 0.934 26 T HN 0.579 nan 8.240 nan 0.000 0.518 27 G N 0.068 108.843 108.800 -0.041 0.000 2.192 27 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.193 27 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.193 27 G C -0.107 174.645 174.900 -0.246 0.000 0.999 27 G CA -0.807 44.186 45.100 -0.178 0.000 0.659 27 G HN 0.482 nan 8.290 nan 0.000 0.503 28 Y N 1.418 121.600 120.300 -0.197 0.000 2.397 28 Y HA 0.566 5.116 4.550 -0.000 0.000 0.335 28 Y C 1.491 177.228 175.900 -0.272 0.000 1.213 28 Y CA -0.036 57.946 58.100 -0.196 0.000 1.391 28 Y CB 0.539 38.930 38.460 -0.115 0.000 1.293 28 Y HN 0.096 nan 8.280 nan 0.000 0.557 29 R N 1.812 122.166 120.500 -0.242 0.000 2.410 29 R HA 0.561 4.901 4.340 -0.000 0.000 0.288 29 R C -1.095 174.972 176.300 -0.388 0.000 1.051 29 R CA -0.832 54.946 56.100 -0.538 0.000 1.021 29 R CB 0.985 30.501 30.300 -1.307 0.000 1.032 29 R HN 0.519 nan 8.270 nan 0.000 0.481 30 V N -0.470 119.375 119.914 -0.115 0.000 2.656 30 V HA 0.509 4.629 4.120 -0.000 0.000 0.307 30 V C -0.319 175.988 176.094 0.355 0.000 1.051 30 V CA -0.987 61.395 62.300 0.138 0.000 0.893 30 V CB 2.043 33.945 31.823 0.131 0.000 0.999 30 V HN 0.391 nan 8.190 nan 0.000 0.426 31 V N 5.883 125.998 119.914 0.335 0.000 2.364 31 V HA 0.416 4.536 4.120 -0.000 0.000 0.272 31 V C 0.217 176.435 176.094 0.206 0.000 1.036 31 V CA -0.157 62.313 62.300 0.283 0.000 0.880 31 V CB 1.102 33.069 31.823 0.241 0.000 0.991 31 V HN 0.798 nan 8.190 nan 0.000 0.460 32 I N 5.912 126.597 120.570 0.192 0.000 2.269 32 I HA 0.213 4.383 4.170 -0.000 0.000 0.293 32 I C 0.660 176.916 176.117 0.231 0.000 1.106 32 I CA -0.111 61.293 61.300 0.173 0.000 1.248 32 I CB -0.045 38.027 38.000 0.120 0.000 1.444 32 I HN 0.659 nan 8.210 nan 0.000 0.497 33 H N 7.922 127.081 119.070 0.149 0.000 2.652 33 H HA 0.244 4.800 4.556 -0.000 0.000 0.349 33 H C -1.366 174.090 175.328 0.214 0.000 1.099 33 H CA 0.057 56.183 56.048 0.130 0.000 1.417 33 H CB 1.000 30.797 29.762 0.057 0.000 1.457 33 H HN 0.575 nan 8.280 nan 0.000 0.568 34 Y N 1.887 121.647 120.300 -0.901 0.000 2.655 34 Y HA 0.264 4.814 4.550 -0.000 0.000 0.336 34 Y C 0.114 175.716 175.900 -0.496 0.000 1.154 34 Y CA -0.919 56.827 58.100 -0.591 0.000 1.055 34 Y CB 1.135 39.469 38.460 -0.210 0.000 1.295 34 Y HN 0.699 nan 8.280 nan 0.000 0.465 35 H N -0.021 118.930 119.070 -0.199 0.000 2.329 35 H HA 0.264 4.820 4.556 -0.000 0.000 0.285 35 H C 0.134 175.501 175.328 0.065 0.000 1.062 35 H CA 0.408 56.381 56.048 -0.124 0.000 1.511 35 H CB 0.599 30.372 29.762 0.020 0.000 1.471 35 H HN 0.720 nan 8.280 nan 0.000 0.613 36 N N 0.485 119.134 118.700 -0.085 0.000 2.415 36 N HA 0.013 4.753 4.740 -0.000 0.000 0.174 36 N C 0.244 175.795 175.510 0.069 0.000 1.048 36 N CA 0.293 53.281 53.050 -0.104 0.000 0.895 36 N CB 0.500 38.862 38.487 -0.208 0.000 1.036 36 N HN 0.052 nan 8.380 nan 0.000 0.449 37 S N 1.430 117.200 115.700 0.117 0.000 4.069 37 S HA 0.299 4.769 4.470 -0.000 0.000 0.192 37 S C 1.378 175.813 174.600 -0.276 0.000 1.441 37 S CA -0.299 57.884 58.200 -0.029 0.000 0.994 37 S CB 0.125 63.315 63.200 -0.017 0.000 1.456 37 S HN 0.318 nan 8.310 nan 0.000 0.458 38 A N 1.993 124.644 122.820 -0.282 0.000 1.858 38 A HA -0.166 4.153 4.320 -0.000 0.000 0.216 38 A C 2.068 179.397 177.584 -0.425 0.000 1.190 38 A CA 1.548 53.250 52.037 -0.557 0.000 0.617 38 A CB -0.496 18.422 19.000 -0.136 0.000 0.827 38 A HN 0.631 nan 8.150 nan 0.000 0.443 39 E N -0.263 119.804 120.200 -0.222 0.000 2.058 39 E HA -0.154 4.195 4.350 -0.000 0.000 0.194 39 E C 2.116 178.617 176.600 -0.165 0.000 0.997 39 E CA 1.258 57.564 56.400 -0.156 0.000 0.801 39 E CB -0.282 29.360 29.700 -0.096 0.000 0.746 39 E HN 0.536 nan 8.360 nan 0.000 0.450 40 A N 0.978 123.697 122.820 -0.168 0.000 1.898 40 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 40 A C 2.374 179.860 177.584 -0.164 0.000 1.181 40 A CA 1.754 53.711 52.037 -0.134 0.000 0.620 40 A CB -0.784 18.157 19.000 -0.098 0.000 0.819 40 A HN 0.425 nan 8.150 nan 0.000 0.442 41 A N -0.463 122.188 122.820 -0.282 0.000 1.858 41 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 41 A C 2.231 179.695 177.584 -0.201 0.000 1.190 41 A CA 1.861 53.726 52.037 -0.287 0.000 0.617 41 A CB -1.088 17.532 19.000 -0.633 0.000 0.827 41 A HN 0.410 nan 8.150 nan 0.000 0.443 42 V N -0.254 119.518 119.914 -0.236 0.000 2.332 42 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 42 V C 2.827 178.867 176.094 -0.089 0.000 1.055 42 V CA 2.382 64.603 62.300 -0.132 0.000 1.038 42 V CB -0.862 30.888 31.823 -0.123 0.000 0.651 42 V HN 0.673 nan 8.190 nan 0.000 0.450 43 S N -0.269 115.372 115.700 -0.097 0.000 2.370 43 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 43 S C 1.932 176.494 174.600 -0.063 0.000 1.033 43 S CA 2.046 60.204 58.200 -0.070 0.000 1.011 43 S CB -0.338 62.820 63.200 -0.069 0.000 0.852 43 S HN 0.445 nan 8.310 nan 0.000 0.457 44 L N 1.883 123.063 121.223 -0.071 0.000 2.027 44 L HA 0.177 4.517 4.340 -0.000 0.000 0.206 44 L C 2.490 179.319 176.870 -0.069 0.000 1.074 44 L CA 2.147 56.948 54.840 -0.066 0.000 0.745 44 L CB -1.356 40.669 42.059 -0.057 0.000 0.898 44 L HN 0.296 nan 8.230 nan 0.000 0.433 45 A N -0.601 122.189 122.820 -0.049 0.000 1.917 45 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 45 A C 2.020 179.586 177.584 -0.031 0.000 1.182 45 A CA 2.077 54.099 52.037 -0.025 0.000 0.633 45 A CB -0.956 18.049 19.000 0.007 0.000 0.819 45 A HN 0.564 nan 8.150 nan 0.000 0.448 46 D N -0.801 119.579 120.400 -0.033 0.000 2.097 46 D HA -0.143 4.496 4.640 -0.000 0.000 0.195 46 D C 1.937 178.217 176.300 -0.033 0.000 0.989 46 D CA 1.457 55.442 54.000 -0.025 0.000 0.827 46 D CB -0.365 40.419 40.800 -0.027 0.000 0.966 46 D HN 0.686 nan 8.370 nan 0.000 0.456 47 E N 0.054 120.224 120.200 -0.050 0.000 2.110 47 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 47 E C 2.309 178.857 176.600 -0.087 0.000 0.988 47 E CA 0.424 56.791 56.400 -0.056 0.000 0.804 47 E CB 0.036 29.701 29.700 -0.057 0.000 0.745 47 E HN 0.232 nan 8.360 nan 0.000 0.458 48 L N 0.830 121.956 121.223 -0.162 0.000 2.072 48 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 48 L C 2.155 178.947 176.870 -0.131 0.000 1.079 48 L CA 0.673 55.301 54.840 -0.353 0.000 0.752 48 L CB -0.484 41.199 42.059 -0.627 0.000 0.906 48 L HN 0.129 nan 8.230 nan 0.000 0.436 49 N N 0.423 119.104 118.700 -0.032 0.000 2.309 49 N HA -0.177 4.563 4.740 -0.000 0.000 0.182 49 N C 1.756 177.293 175.510 0.045 0.000 1.018 49 N CA 1.020 54.100 53.050 0.049 0.000 0.876 49 N CB -0.044 38.473 38.487 0.049 0.000 0.972 49 N HN 0.314 nan 8.380 nan 0.000 0.434 50 K N 0.983 121.394 120.400 0.019 0.000 2.148 50 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 50 K C 1.527 178.149 176.600 0.037 0.000 1.050 50 K CA 0.894 57.193 56.287 0.021 0.000 0.942 50 K CB 0.286 32.789 32.500 0.005 0.000 0.724 50 K HN 0.038 nan 8.250 nan 0.000 0.446 51 E N 0.377 120.609 120.200 0.053 0.000 2.046 51 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 51 E C 0.216 176.884 176.600 0.113 0.000 0.982 51 E CA 1.070 57.526 56.400 0.093 0.000 0.800 51 E CB 0.247 30.033 29.700 0.143 0.000 0.756 51 E HN 0.169 nan 8.360 nan 0.000 0.449 52 R N 0.337 120.932 120.500 0.159 0.000 2.515 52 R HA 0.250 4.590 4.340 -0.000 0.000 0.291 52 R C -0.706 175.663 176.300 0.116 0.000 1.046 52 R CA -0.264 55.904 56.100 0.114 0.000 0.914 52 R CB 2.131 32.476 30.300 0.076 0.000 1.191 52 R HN -0.096 nan 8.270 nan 0.000 0.435 53 S N 2.511 118.257 115.700 0.076 0.000 2.552 53 S HA -0.041 4.429 4.470 -0.000 0.000 0.289 53 S C 0.509 175.167 174.600 0.097 0.000 1.304 53 S CA 0.232 58.476 58.200 0.074 0.000 1.063 53 S CB 0.107 63.338 63.200 0.052 0.000 0.848 53 S HN 0.754 nan 8.310 nan 0.000 0.499 54 N N 1.944 120.715 118.700 0.118 0.000 2.727 54 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 54 N C 0.474 176.138 175.510 0.256 0.000 1.048 54 N CA 1.300 54.452 53.050 0.169 0.000 0.714 54 N CB -1.963 36.607 38.487 0.138 0.000 0.959 54 N HN 0.861 nan 8.380 nan 0.000 0.544 55 T N -4.317 110.382 114.554 0.241 0.000 3.091 55 T HA 0.613 4.963 4.350 -0.000 0.000 0.277 55 T C 0.347 175.204 174.700 0.260 0.000 0.996 55 T CA 0.355 62.566 62.100 0.185 0.000 0.897 55 T CB 0.883 69.853 68.868 0.172 0.000 1.109 55 T HN 0.511 nan 8.240 nan 0.000 0.534 56 A N 1.147 124.182 122.820 0.358 0.000 2.520 56 A HA 0.813 5.133 4.320 -0.000 0.000 0.298 56 A C -0.823 176.940 177.584 0.297 0.000 1.051 56 A CA -0.720 51.521 52.037 0.340 0.000 0.690 56 A CB 1.828 20.906 19.000 0.130 0.000 1.281 56 A HN 1.037 nan 8.150 nan 0.000 0.402 57 V N -0.083 119.997 119.914 0.275 0.000 3.007 57 V HA 0.921 5.041 4.120 -0.000 0.000 0.311 57 V C -0.028 176.148 176.094 0.136 0.000 1.120 57 V CA -0.474 61.903 62.300 0.128 0.000 0.980 57 V CB 1.048 32.869 31.823 -0.004 0.000 1.033 57 V HN 1.826 nan 8.190 nan 0.000 0.429 58 V N -0.186 119.801 119.914 0.122 0.000 2.973 58 V HA 0.886 5.006 4.120 -0.000 0.000 0.314 58 V C 0.034 176.242 176.094 0.191 0.000 1.066 58 V CA -0.312 62.103 62.300 0.191 0.000 1.021 58 V CB 1.302 33.254 31.823 0.214 0.000 1.076 58 V HN 1.750 nan 8.190 nan 0.000 0.462 59 C N 3.919 123.347 119.300 0.213 0.000 2.727 59 C HA 0.416 4.876 4.460 -0.000 0.000 0.369 59 C C -0.631 174.290 174.990 -0.116 0.000 1.067 59 C CA -0.330 58.744 59.018 0.092 0.000 1.273 59 C CB 0.873 28.685 27.740 0.119 0.000 1.778 59 C HN 1.111 nan 8.230 nan 0.000 0.467 60 Q N 3.281 122.907 119.800 -0.290 0.000 2.267 60 Q HA 0.701 5.041 4.340 -0.000 0.000 0.255 60 Q C -0.486 175.395 176.000 -0.197 0.000 0.923 60 Q CA 0.320 55.736 55.803 -0.644 0.000 0.925 60 Q CB 1.730 30.131 28.738 -0.560 0.000 1.195 60 Q HN 1.090 nan 8.270 nan 0.000 0.417 61 A N 3.836 126.598 122.820 -0.098 0.000 2.532 61 A HA 0.272 4.592 4.320 -0.000 0.000 0.296 61 A C -1.430 176.227 177.584 0.122 0.000 1.058 61 A CA -0.800 51.289 52.037 0.087 0.000 0.729 61 A CB 1.247 20.323 19.000 0.126 0.000 1.285 61 A HN 0.675 nan 8.150 nan 0.000 0.396 62 D N 1.814 122.213 120.400 -0.003 0.000 2.348 62 D HA 0.392 5.031 4.640 -0.000 0.000 0.253 62 D C 0.364 176.574 176.300 -0.150 0.000 1.161 62 D CA 0.024 53.875 54.000 -0.247 0.000 0.876 62 D CB 0.833 41.551 40.800 -0.137 0.000 1.160 62 D HN 0.405 nan 8.370 nan 0.000 0.459 63 L N 2.843 123.955 121.223 -0.186 0.000 2.769 63 L HA 0.142 4.482 4.340 -0.000 0.000 0.240 63 L C 0.739 177.570 176.870 -0.066 0.000 1.163 63 L CA -0.193 54.588 54.840 -0.098 0.000 0.962 63 L CB 0.126 42.133 42.059 -0.087 0.000 1.258 63 L HN 0.263 nan 8.230 nan 0.000 0.513 64 T N 0.813 115.320 114.554 -0.079 0.000 2.940 64 T HA -0.077 4.273 4.350 -0.000 0.000 0.309 64 T C 0.537 175.232 174.700 -0.008 0.000 1.056 64 T CA 0.085 62.170 62.100 -0.025 0.000 1.137 64 T CB 0.389 69.250 68.868 -0.012 0.000 0.976 64 T HN 0.264 nan 8.240 nan 0.000 0.547 65 N N 1.765 120.469 118.700 0.007 0.000 2.454 65 N HA 0.142 4.882 4.740 -0.000 0.000 0.260 65 N C -0.172 175.345 175.510 0.012 0.000 1.218 65 N CA 0.075 53.132 53.050 0.011 0.000 0.904 65 N CB 0.321 38.816 38.487 0.013 0.000 1.065 65 N HN 0.792 nan 8.380 nan 0.000 0.462 66 S N 1.652 117.360 115.700 0.012 0.000 2.655 66 S HA 0.151 4.621 4.470 -0.000 0.000 0.266 66 S C 0.127 174.736 174.600 0.014 0.000 1.149 66 S CA -0.934 57.274 58.200 0.012 0.000 0.818 66 S CB 0.641 63.848 63.200 0.011 0.000 1.130 66 S HN 0.676 nan 8.310 nan 0.000 0.476 67 N N -0.365 118.342 118.700 0.013 0.000 2.453 67 N HA -0.036 4.704 4.740 -0.000 0.000 0.183 67 N C 1.271 176.788 175.510 0.012 0.000 1.041 67 N CA 0.872 53.930 53.050 0.013 0.000 0.900 67 N CB 0.005 38.499 38.487 0.011 0.000 0.961 67 N HN 0.376 nan 8.380 nan 0.000 0.443 68 V N 0.664 120.584 119.914 0.010 0.000 3.354 68 V HA 0.016 4.136 4.120 -0.000 0.000 0.258 68 V C 1.784 177.881 176.094 0.005 0.000 1.159 68 V CA 0.300 62.604 62.300 0.007 0.000 1.125 68 V CB -0.042 31.784 31.823 0.006 0.000 0.774 68 V HN 0.195 nan 8.190 nan 0.000 0.464 69 L N 1.792 123.019 121.223 0.007 0.000 2.051 69 L HA -0.095 4.245 4.340 -0.000 0.000 0.214 69 L C -0.289 176.583 176.870 0.004 0.000 1.076 69 L CA 2.781 57.623 54.840 0.004 0.000 0.758 69 L CB -1.612 40.453 42.059 0.011 0.000 0.890 69 L HN 0.275 nan 8.230 nan 0.000 0.433 70 P HA -0.175 nan 4.420 nan 0.000 0.215 70 P C 1.568 178.861 177.300 -0.011 0.000 1.153 70 P CA 2.100 65.203 63.100 0.004 0.000 0.853 70 P CB -0.221 31.488 31.700 0.015 0.000 0.788 71 A N -0.705 122.111 122.820 -0.007 0.000 1.902 71 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 71 A C 2.355 179.933 177.584 -0.010 0.000 1.181 71 A CA 2.203 54.235 52.037 -0.009 0.000 0.623 71 A CB -1.561 17.436 19.000 -0.005 0.000 0.818 71 A HN 0.128 nan 8.150 nan 0.000 0.443 72 S N -0.962 114.733 115.700 -0.009 0.000 2.368 72 S HA -0.186 4.283 4.470 -0.000 0.000 0.225 72 S C 1.926 176.514 174.600 -0.020 0.000 1.030 72 S CA 1.441 59.635 58.200 -0.011 0.000 0.999 72 S CB -0.629 62.562 63.200 -0.014 0.000 0.844 72 S HN 0.727 nan 8.310 nan 0.000 0.459 73 C N 1.208 120.491 119.300 -0.029 0.000 2.466 73 C HA 0.012 4.471 4.460 -0.000 0.000 0.278 73 C C 2.753 177.731 174.990 -0.019 0.000 1.288 73 C CA 0.729 59.723 59.018 -0.039 0.000 1.722 73 C CB -1.122 26.590 27.740 -0.047 0.000 2.017 73 C HN 0.739 nan 8.230 nan 0.000 0.488 74 E N 1.902 122.090 120.200 -0.020 0.000 2.085 74 E HA -0.271 4.078 4.350 -0.000 0.000 0.194 74 E C 1.891 178.494 176.600 0.004 0.000 0.994 74 E CA 2.083 58.474 56.400 -0.015 0.000 0.801 74 E CB -0.261 29.421 29.700 -0.029 0.000 0.743 74 E HN 0.584 nan 8.360 nan 0.000 0.453 75 E N 0.389 120.591 120.200 0.004 0.000 2.150 75 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 75 E C 1.884 178.506 176.600 0.036 0.000 0.985 75 E CA 1.367 57.776 56.400 0.016 0.000 0.814 75 E CB -0.313 29.393 29.700 0.009 0.000 0.752 75 E HN 0.524 nan 8.360 nan 0.000 0.466 76 I N 0.338 120.928 120.570 0.033 0.000 2.142 76 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 76 I C 1.944 178.117 176.117 0.093 0.000 1.078 76 I CA 0.715 62.046 61.300 0.052 0.000 1.343 76 I CB -0.307 37.695 38.000 0.003 0.000 1.046 76 I HN 0.184 nan 8.210 nan 0.000 0.405 77 I N 0.865 121.499 120.570 0.108 0.000 2.179 77 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 77 I C 2.215 178.491 176.117 0.265 0.000 1.088 77 I CA 1.564 62.983 61.300 0.199 0.000 1.357 77 I CB -1.709 36.409 38.000 0.197 0.000 1.051 77 I HN 0.313 nan 8.210 nan 0.000 0.409 78 N N 1.034 119.828 118.700 0.155 0.000 2.137 78 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 78 N C 1.992 177.587 175.510 0.143 0.000 1.017 78 N CA 1.519 54.648 53.050 0.133 0.000 0.859 78 N CB -0.343 38.167 38.487 0.037 0.000 1.002 78 N HN 0.270 nan 8.380 nan 0.000 0.428 79 S N -0.345 115.413 115.700 0.097 0.000 2.402 79 S HA -0.094 4.375 4.470 -0.000 0.000 0.229 79 S C 2.220 176.826 174.600 0.009 0.000 1.021 79 S CA 0.534 58.760 58.200 0.043 0.000 0.974 79 S CB -0.433 62.790 63.200 0.038 0.000 0.800 79 S HN 0.516 nan 8.310 nan 0.000 0.484 80 C N 0.982 120.329 119.300 0.078 0.000 2.453 80 C HA -0.035 4.424 4.460 -0.000 0.000 0.277 80 C C 2.232 177.208 174.990 -0.023 0.000 1.262 80 C CA 0.546 59.595 59.018 0.051 0.000 1.718 80 C CB -1.591 26.203 27.740 0.091 0.000 2.031 80 C HN 0.578 nan 8.230 nan 0.000 0.480 81 F N 0.759 120.724 119.950 0.024 0.000 2.171 81 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 81 F C 2.727 178.508 175.800 -0.032 0.000 1.090 81 F CA 1.602 59.608 58.000 0.010 0.000 1.293 81 F CB -0.533 38.463 39.000 -0.008 0.000 1.013 81 F HN 0.144 nan 8.300 nan 0.000 0.486 82 R N -0.102 120.464 120.500 0.111 0.000 2.091 82 R HA -0.166 4.173 4.340 -0.000 0.000 0.238 82 R C 2.339 178.577 176.300 -0.104 0.000 1.136 82 R CA 1.409 57.512 56.100 0.005 0.000 0.959 82 R CB -0.635 29.656 30.300 -0.015 0.000 0.856 82 R HN 0.314 nan 8.270 nan 0.000 0.437 83 A N -0.551 122.099 122.820 -0.283 0.000 1.903 83 A HA -0.018 4.302 4.320 -0.000 0.000 0.213 83 A C 1.501 178.766 177.584 -0.533 0.000 1.185 83 A CA 0.908 52.585 52.037 -0.601 0.000 0.628 83 A CB -0.062 18.230 19.000 -1.180 0.000 0.830 83 A HN 0.317 nan 8.150 nan 0.000 0.446 84 F N -2.101 117.850 119.950 0.002 0.000 2.767 84 F HA 0.382 4.909 4.527 -0.000 0.000 0.323 84 F C 1.733 177.506 175.800 -0.045 0.000 1.091 84 F CA 0.338 58.321 58.000 -0.027 0.000 1.192 84 F CB 0.758 39.730 39.000 -0.046 0.000 1.056 84 F HN 0.357 nan 8.300 nan 0.000 0.571 85 G N 2.074 110.935 108.800 0.100 0.000 2.184 85 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.264 85 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.264 85 G C 0.172 175.098 174.900 0.043 0.000 0.975 85 G CA 0.389 45.557 45.100 0.113 0.000 0.642 85 G HN 0.539 nan 8.290 nan 0.000 0.536 86 R N -2.375 117.967 120.500 -0.264 0.000 2.728 86 R HA 0.642 4.982 4.340 -0.000 0.000 0.274 86 R C -1.568 174.240 176.300 -0.820 0.000 1.032 86 R CA -0.432 55.334 56.100 -0.557 0.000 0.866 86 R CB 0.829 31.026 30.300 -0.171 0.000 1.263 86 R HN 0.750 nan 8.270 nan 0.000 0.475 87 C N 1.852 120.680 119.300 -0.788 0.000 2.679 87 C HA 0.394 4.854 4.460 -0.000 0.000 0.354 87 C C -0.340 174.624 174.990 -0.042 0.000 1.067 87 C CA -0.327 58.471 59.018 -0.367 0.000 1.317 87 C CB 0.424 27.915 27.740 -0.416 0.000 1.843 87 C HN 1.027 nan 8.230 nan 0.000 0.459 88 D N 2.056 122.540 120.400 0.140 0.000 2.324 88 D HA 0.198 4.837 4.640 -0.000 0.000 0.212 88 D C 0.073 176.620 176.300 0.412 0.000 0.984 88 D CA 0.780 54.933 54.000 0.255 0.000 0.885 88 D CB 0.511 41.432 40.800 0.201 0.000 0.996 88 D HN 0.377 nan 8.370 nan 0.000 0.505 89 V N 1.258 121.357 119.914 0.307 0.000 2.638 89 V HA 0.413 4.533 4.120 -0.000 0.000 0.306 89 V C -1.429 174.629 176.094 -0.061 0.000 1.052 89 V CA -1.001 61.329 62.300 0.049 0.000 0.885 89 V CB 2.532 34.298 31.823 -0.095 0.000 0.999 89 V HN -0.028 nan 8.190 nan 0.000 0.424 90 L N 6.188 127.206 121.223 -0.342 0.000 2.349 90 L HA 0.784 5.124 4.340 -0.000 0.000 0.278 90 L C -0.880 175.849 176.870 -0.234 0.000 0.996 90 L CA -0.094 54.568 54.840 -0.297 0.000 0.825 90 L CB 1.898 43.645 42.059 -0.520 0.000 1.243 90 L HN 0.423 nan 8.230 nan 0.000 0.412 91 V N 5.091 124.921 119.914 -0.139 0.000 2.334 91 V HA 0.442 4.562 4.120 -0.000 0.000 0.281 91 V C -0.209 175.840 176.094 -0.076 0.000 1.016 91 V CA -0.696 61.539 62.300 -0.109 0.000 0.832 91 V CB 1.167 32.938 31.823 -0.088 0.000 0.999 91 V HN 0.719 nan 8.190 nan 0.000 0.439 92 N N 4.044 122.696 118.700 -0.080 0.000 2.555 92 N HA 0.115 4.854 4.740 -0.000 0.000 0.244 92 N C 0.680 176.172 175.510 -0.029 0.000 1.114 92 N CA 0.128 53.144 53.050 -0.057 0.000 0.963 92 N CB 0.922 39.372 38.487 -0.061 0.000 1.276 92 N HN 0.789 nan 8.380 nan 0.000 0.510 93 N N 1.383 120.080 118.700 -0.005 0.000 2.516 93 N HA 0.071 4.811 4.740 -0.000 0.000 0.197 93 N C 0.193 175.729 175.510 0.044 0.000 1.064 93 N CA -0.170 52.889 53.050 0.015 0.000 0.866 93 N CB 0.274 38.772 38.487 0.019 0.000 1.255 93 N HN 0.380 nan 8.380 nan 0.000 0.447 94 A N 0.238 123.100 122.820 0.070 0.000 2.561 94 A HA 0.405 4.725 4.320 -0.000 0.000 0.234 94 A C 0.029 177.668 177.584 0.092 0.000 1.055 94 A CA 0.444 52.545 52.037 0.108 0.000 0.756 94 A CB -0.096 18.993 19.000 0.147 0.000 0.986 94 A HN 0.290 nan 8.150 nan 0.000 0.505 95 S N 0.543 116.315 115.700 0.120 0.000 2.563 95 S HA 0.589 5.059 4.470 -0.000 0.000 0.279 95 S C -0.531 174.182 174.600 0.189 0.000 1.155 95 S CA 0.059 58.349 58.200 0.150 0.000 0.928 95 S CB 0.959 64.255 63.200 0.161 0.000 1.107 95 S HN 1.979 nan 8.310 nan 0.000 0.462 96 A N 3.421 126.360 122.820 0.200 0.000 2.327 96 A HA 0.836 5.156 4.320 -0.000 0.000 0.283 96 A C -0.843 176.889 177.584 0.245 0.000 1.127 96 A CA -0.404 51.764 52.037 0.218 0.000 0.810 96 A CB 0.219 19.320 19.000 0.169 0.000 1.066 96 A HN 1.266 nan 8.150 nan 0.000 0.492 97 F N 3.489 123.449 119.950 0.016 0.000 2.915 97 F HA 0.577 5.104 4.527 -0.000 0.000 0.350 97 F C -1.480 174.366 175.800 0.077 0.000 1.248 97 F CA -0.509 57.422 58.000 -0.116 0.000 1.084 97 F CB 1.096 39.951 39.000 -0.242 0.000 1.391 97 F HN 0.757 nan 8.300 nan 0.000 0.548 98 Y N 3.998 124.084 120.300 -0.358 0.000 2.662 98 Y HA 0.695 5.245 4.550 -0.000 0.000 0.334 98 Y C -3.248 172.045 175.900 -1.012 0.000 1.185 98 Y CA -3.038 54.751 58.100 -0.518 0.000 1.074 98 Y CB 0.443 38.760 38.460 -0.238 0.000 1.330 98 Y HN 0.248 nan 8.280 nan 0.000 0.458 99 P HA 0.207 nan 4.420 nan 0.000 0.271 99 P C -0.401 176.650 177.300 -0.414 0.000 1.218 99 P CA -0.024 62.330 63.100 -1.244 0.000 0.780 99 P CB 1.192 32.408 31.700 -0.807 0.000 0.901 100 T N -0.940 113.418 114.554 -0.326 0.000 3.305 100 T HA 0.405 4.755 4.350 -0.000 0.000 0.348 100 T C -2.762 171.888 174.700 -0.084 0.000 1.394 100 T CA -2.246 59.785 62.100 -0.114 0.000 1.549 100 T CB -0.096 68.735 68.868 -0.061 0.000 0.962 100 T HN 0.103 nan 8.240 nan 0.000 0.609 101 P HA 0.198 nan 4.420 nan 0.000 0.266 101 P C 0.921 178.211 177.300 -0.016 0.000 1.195 101 P CA -0.417 62.661 63.100 -0.036 0.000 0.768 101 P CB 0.766 32.447 31.700 -0.030 0.000 0.838 102 L N 1.949 123.171 121.223 -0.002 0.000 2.217 102 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 102 L C 1.213 178.083 176.870 0.001 0.000 1.107 102 L CA 0.824 55.665 54.840 0.002 0.000 0.783 102 L CB -0.319 41.745 42.059 0.008 0.000 0.919 102 L HN 0.279 nan 8.230 nan 0.000 0.442 114 K N 2.469 122.826 120.400 -0.072 0.000 2.368 114 K HA 0.403 4.722 4.320 -0.000 0.000 0.282 114 K C 1.020 177.608 176.600 -0.020 0.000 1.035 114 K CA 0.212 56.469 56.287 -0.051 0.000 0.973 114 K CB 0.883 33.334 32.500 -0.081 0.000 0.957 114 K HN 0.309 nan 8.250 nan 0.000 0.474 115 T N -1.001 113.551 114.554 -0.003 0.000 2.856 115 T HA -0.023 4.327 4.350 -0.000 0.000 0.306 115 T C 1.308 176.020 174.700 0.019 0.000 1.062 115 T CA -0.799 61.305 62.100 0.005 0.000 1.083 115 T CB 1.175 70.047 68.868 0.008 0.000 0.984 115 T HN 0.308 nan 8.240 nan 0.000 0.542 116 V N 1.411 121.335 119.914 0.017 0.000 2.490 116 V HA -0.136 3.984 4.120 -0.000 0.000 0.250 116 V C 2.457 178.568 176.094 0.029 0.000 1.061 116 V CA 2.273 64.587 62.300 0.024 0.000 1.064 116 V CB -1.002 30.829 31.823 0.014 0.000 0.670 116 V HN 0.976 nan 8.190 nan 0.000 0.461 117 E N -0.073 120.141 120.200 0.023 0.000 2.058 117 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 117 E C 2.281 178.902 176.600 0.035 0.000 0.997 117 E CA 2.204 58.618 56.400 0.023 0.000 0.801 117 E CB -0.689 29.021 29.700 0.017 0.000 0.746 117 E HN 0.615 nan 8.360 nan 0.000 0.450 118 T N 0.718 115.297 114.554 0.042 0.000 2.777 118 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 118 T C 1.772 176.533 174.700 0.102 0.000 1.040 118 T CA 1.330 63.466 62.100 0.060 0.000 1.141 118 T CB -0.212 68.686 68.868 0.050 0.000 0.868 118 T HN 0.202 nan 8.240 nan 0.000 0.444 119 Q N 0.247 120.119 119.800 0.120 0.000 2.061 119 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 119 Q C 2.562 178.616 176.000 0.090 0.000 0.984 119 Q CA 1.219 57.133 55.803 0.185 0.000 0.846 119 Q CB -0.459 28.384 28.738 0.175 0.000 0.902 119 Q HN 0.330 nan 8.270 nan 0.000 0.421 120 V N 1.115 121.060 119.914 0.053 0.000 2.255 120 V HA -0.321 3.798 4.120 -0.000 0.000 0.247 120 V C 2.326 178.436 176.094 0.027 0.000 1.051 120 V CA 1.950 64.265 62.300 0.025 0.000 1.018 120 V CB -1.097 30.736 31.823 0.016 0.000 0.641 120 V HN 0.442 nan 8.190 nan 0.000 0.445 121 A N -0.470 122.372 122.820 0.037 0.000 1.892 121 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 121 A C 2.171 179.780 177.584 0.041 0.000 1.188 121 A CA 2.227 54.285 52.037 0.034 0.000 0.631 121 A CB -0.510 18.512 19.000 0.036 0.000 0.822 121 A HN 0.669 nan 8.150 nan 0.000 0.447 122 E N -0.467 119.776 120.200 0.073 0.000 2.046 122 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 122 E C 2.037 178.669 176.600 0.054 0.000 0.982 122 E CA 1.117 57.572 56.400 0.091 0.000 0.800 122 E CB -0.246 29.571 29.700 0.195 0.000 0.756 122 E HN 0.614 nan 8.360 nan 0.000 0.449 123 L N 0.785 122.015 121.223 0.011 0.000 2.072 123 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 123 L C 2.321 179.192 176.870 0.003 0.000 1.079 123 L CA 0.482 55.306 54.840 -0.026 0.000 0.752 123 L CB -0.196 41.795 42.059 -0.113 0.000 0.906 123 L HN 0.178 nan 8.230 nan 0.000 0.436 124 I N -0.179 120.390 120.570 -0.002 0.000 2.406 124 I HA -0.060 4.109 4.170 -0.000 0.000 0.249 124 I C 2.643 178.761 176.117 0.002 0.000 1.122 124 I CA 1.327 62.622 61.300 -0.007 0.000 1.431 124 I CB -1.976 36.016 38.000 -0.013 0.000 1.087 124 I HN 0.194 nan 8.210 nan 0.000 0.424 125 G N 1.732 110.538 108.800 0.011 0.000 2.480 125 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.216 125 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.216 125 G C 1.762 176.670 174.900 0.013 0.000 1.200 125 G CA 2.236 47.344 45.100 0.013 0.000 0.782 125 G HN 0.464 nan 8.290 nan 0.000 0.554 126 T N -0.927 113.639 114.554 0.021 0.000 2.777 126 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 126 T C 2.057 176.775 174.700 0.029 0.000 1.040 126 T CA 1.482 63.598 62.100 0.027 0.000 1.141 126 T CB -0.296 68.608 68.868 0.059 0.000 0.868 126 T HN 0.218 nan 8.240 nan 0.000 0.444 127 N N 1.269 119.988 118.700 0.030 0.000 2.446 127 N HA 0.275 5.015 4.740 -0.000 0.000 0.179 127 N C 1.604 177.108 175.510 -0.009 0.000 1.054 127 N CA 1.077 54.133 53.050 0.011 0.000 0.905 127 N CB 0.221 38.701 38.487 -0.013 0.000 0.973 127 N HN 0.676 nan 8.380 nan 0.000 0.448 128 A N -0.044 122.776 122.820 0.001 0.000 1.773 128 A HA 0.202 4.522 4.320 -0.000 0.000 0.210 128 A C 1.657 179.270 177.584 0.048 0.000 1.775 128 A CA -0.143 51.898 52.037 0.008 0.000 1.157 128 A CB 0.062 19.051 19.000 -0.018 0.000 1.119 128 A HN -0.045 nan 8.150 nan 0.000 0.501 129 I N 1.372 121.967 120.570 0.042 0.000 2.202 129 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 129 I C 2.880 179.077 176.117 0.133 0.000 1.091 129 I CA 1.805 63.160 61.300 0.091 0.000 1.368 129 I CB -1.746 36.285 38.000 0.050 0.000 1.058 129 I HN 0.353 nan 8.210 nan 0.000 0.410 130 A N 1.718 124.572 122.820 0.058 0.000 1.877 130 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 130 A C 0.279 177.872 177.584 0.015 0.000 1.186 130 A CA 1.638 53.687 52.037 0.020 0.000 0.620 130 A CB -2.053 16.930 19.000 -0.029 0.000 0.822 130 A HN 0.277 nan 8.150 nan 0.000 0.443 131 P HA -0.201 nan 4.420 nan 0.000 0.216 131 P C 1.487 178.815 177.300 0.045 0.000 1.153 131 P CA 1.340 64.445 63.100 0.010 0.000 0.858 131 P CB -0.183 31.524 31.700 0.012 0.000 0.789 132 F N 0.146 120.075 119.950 -0.035 0.000 2.102 132 F HA -0.175 4.353 4.527 0.000 0.000 0.298 132 F C 1.948 177.737 175.800 -0.018 0.000 1.105 132 F CA 1.535 59.520 58.000 -0.025 0.000 1.239 132 F CB -1.018 37.970 39.000 -0.021 0.000 0.991 132 F HN -0.254 nan 8.300 nan 0.000 0.474 133 L N -0.076 121.068 121.223 -0.132 0.000 2.046 133 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 133 L C 2.519 179.277 176.870 -0.186 0.000 1.077 133 L CA 1.193 55.896 54.840 -0.229 0.000 0.747 133 L CB -0.817 41.227 42.059 -0.026 0.000 0.896 133 L HN 0.235 nan 8.230 nan 0.000 0.432 134 L N -0.851 120.309 121.223 -0.105 0.000 2.079 134 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 134 L C 2.605 179.449 176.870 -0.044 0.000 1.081 134 L CA 1.461 56.265 54.840 -0.061 0.000 0.752 134 L CB -0.841 41.181 42.059 -0.060 0.000 0.896 134 L HN 0.258 nan 8.230 nan 0.000 0.433 135 T N -0.615 113.873 114.554 -0.110 0.000 2.737 135 T HA -0.183 4.166 4.350 -0.000 0.000 0.265 135 T C 1.956 176.604 174.700 -0.086 0.000 1.038 135 T CA 1.311 63.359 62.100 -0.087 0.000 1.144 135 T CB -0.145 68.656 68.868 -0.112 0.000 0.866 135 T HN 0.203 nan 8.240 nan 0.000 0.434 136 M N 0.991 120.430 119.600 -0.269 0.000 2.065 136 M HA -0.134 4.346 4.480 -0.000 0.000 0.259 136 M C 2.678 178.897 176.300 -0.136 0.000 1.069 136 M CA 1.542 56.679 55.300 -0.271 0.000 1.110 136 M CB -0.463 31.884 32.600 -0.423 0.000 1.328 136 M HN 0.167 nan 8.290 nan 0.000 0.405 137 S N 0.073 115.716 115.700 -0.095 0.000 2.383 137 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 137 S C 1.568 176.182 174.600 0.023 0.000 1.026 137 S CA 1.118 59.292 58.200 -0.045 0.000 0.981 137 S CB -0.476 62.709 63.200 -0.025 0.000 0.818 137 S HN 0.420 nan 8.310 nan 0.000 0.472 138 F N 2.601 122.520 119.950 -0.052 0.000 2.069 138 F HA -0.165 4.361 4.527 -0.000 0.000 0.298 138 F C 2.339 178.129 175.800 -0.016 0.000 1.113 138 F CA 1.324 59.330 58.000 0.009 0.000 1.214 138 F CB -0.682 38.312 39.000 -0.009 0.000 0.978 138 F HN 0.181 nan 8.300 nan 0.000 0.474 139 A N -0.383 122.477 122.820 0.066 0.000 1.902 139 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 139 A C 2.076 179.527 177.584 -0.222 0.000 1.181 139 A CA 1.739 53.708 52.037 -0.113 0.000 0.623 139 A CB -0.997 17.925 19.000 -0.131 0.000 0.818 139 A HN 0.535 nan 8.150 nan 0.000 0.443 140 Q N -0.456 119.235 119.800 -0.182 0.000 2.124 140 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 140 Q C 2.064 177.944 176.000 -0.200 0.000 0.977 140 Q CA 1.334 57.027 55.803 -0.183 0.000 0.850 140 Q CB -0.168 28.481 28.738 -0.149 0.000 0.901 140 Q HN 0.443 nan 8.270 nan 0.000 0.429 141 R N 0.178 120.541 120.500 -0.229 0.000 2.280 141 R HA 0.017 4.357 4.340 -0.000 0.000 0.207 141 R C 0.362 176.497 176.300 -0.276 0.000 1.043 141 R CA 0.356 56.247 56.100 -0.348 0.000 1.006 141 R CB -0.011 30.024 30.300 -0.442 0.000 0.885 141 R HN 0.408 nan 8.270 nan 0.000 0.467 154 L N 1.426 122.724 121.223 0.124 0.000 2.305 154 L HA 0.661 5.001 4.340 -0.000 0.000 0.281 154 L C 0.556 177.526 176.870 0.166 0.000 1.085 154 L CA -0.280 54.688 54.840 0.214 0.000 0.813 154 L CB 1.231 43.441 42.059 0.252 0.000 1.157 154 L HN 0.574 nan 8.230 nan 0.000 0.436 155 S N 3.699 119.473 115.700 0.123 0.000 2.588 155 S HA 0.729 5.198 4.470 -0.000 0.000 0.269 155 S C -1.101 173.360 174.600 -0.231 0.000 1.157 155 S CA -0.877 57.303 58.200 -0.034 0.000 0.824 155 S CB 1.761 64.936 63.200 -0.042 0.000 1.126 155 S HN 0.420 nan 8.310 nan 0.000 0.464 156 I N 1.374 121.794 120.570 -0.249 0.000 2.545 156 I HA 0.615 4.785 4.170 -0.000 0.000 0.292 156 I C -1.221 174.786 176.117 -0.183 0.000 1.040 156 I CA -1.135 59.976 61.300 -0.316 0.000 1.068 156 I CB 2.296 40.086 38.000 -0.350 0.000 1.251 156 I HN 0.520 nan 8.210 nan 0.000 0.424 157 V N 4.977 124.792 119.914 -0.165 0.000 2.483 157 V HA 0.403 4.523 4.120 -0.000 0.000 0.297 157 V C -0.498 175.539 176.094 -0.095 0.000 1.027 157 V CA -0.803 61.432 62.300 -0.109 0.000 0.855 157 V CB 1.813 33.580 31.823 -0.094 0.000 0.995 157 V HN 0.628 nan 8.190 nan 0.000 0.424 158 N N 4.298 122.954 118.700 -0.072 0.000 2.438 158 N HA 0.425 5.165 4.740 -0.000 0.000 0.282 158 N C -0.878 174.604 175.510 -0.046 0.000 1.037 158 N CA -0.588 52.427 53.050 -0.058 0.000 0.942 158 N CB 2.156 40.612 38.487 -0.051 0.000 1.136 158 N HN 0.400 nan 8.380 nan 0.000 0.481 159 L N 2.591 123.791 121.223 -0.039 0.000 2.295 159 L HA 0.254 4.594 4.340 -0.000 0.000 0.288 159 L C 0.619 177.469 176.870 -0.034 0.000 1.079 159 L CA -0.067 54.753 54.840 -0.032 0.000 0.830 159 L CB -0.346 41.698 42.059 -0.024 0.000 1.200 159 L HN 0.574 nan 8.230 nan 0.000 0.438 160 C N 2.396 121.671 119.300 -0.043 0.000 2.050 160 C HA 0.562 5.021 4.460 -0.000 0.000 0.222 160 C C 0.388 175.347 174.990 -0.052 0.000 2.975 160 C CA -0.416 58.566 59.018 -0.060 0.000 1.922 160 C CB 1.524 29.223 27.740 -0.069 0.000 2.650 160 C HN 0.792 nan 8.230 nan 0.000 0.318 161 D N -1.460 118.901 120.400 -0.066 0.000 2.861 161 D HA 0.392 5.032 4.640 -0.000 0.000 0.216 161 D C 0.058 176.328 176.300 -0.050 0.000 1.323 161 D CA -0.104 53.871 54.000 -0.042 0.000 0.917 161 D CB 1.483 42.281 40.800 -0.003 0.000 1.582 161 D HN 0.513 nan 8.370 nan 0.000 0.576 162 A N 3.660 126.457 122.820 -0.037 0.000 2.121 162 A HA -0.051 4.268 4.320 -0.000 0.000 0.218 162 A C 1.496 179.074 177.584 -0.010 0.000 1.154 162 A CA 0.855 52.876 52.037 -0.027 0.000 0.679 162 A CB -0.181 18.807 19.000 -0.020 0.000 0.795 162 A HN 0.547 nan 8.150 nan 0.000 0.458 163 M N 0.489 120.091 119.600 0.004 0.000 2.493 163 M HA 0.063 4.543 4.480 -0.000 0.000 0.244 163 M C 1.675 178.002 176.300 0.045 0.000 1.182 163 M CA 0.203 55.526 55.300 0.039 0.000 0.981 163 M CB -0.616 32.022 32.600 0.063 0.000 1.551 163 M HN 0.377 nan 8.290 nan 0.000 0.476 164 V N -1.675 118.230 119.914 -0.015 0.000 2.660 164 V HA -0.186 3.933 4.120 -0.000 0.000 0.257 164 V C 1.130 177.271 176.094 0.079 0.000 1.088 164 V CA 1.834 64.097 62.300 -0.060 0.000 1.106 164 V CB -0.665 30.939 31.823 -0.365 0.000 0.686 164 V HN 0.279 nan 8.190 nan 0.000 0.481 165 D N -0.337 120.108 120.400 0.075 0.000 2.369 165 D HA 0.165 4.805 4.640 -0.000 0.000 0.211 165 D C 0.617 176.980 176.300 0.106 0.000 1.077 165 D CA 0.310 54.385 54.000 0.125 0.000 0.842 165 D CB 0.465 41.320 40.800 0.092 0.000 0.947 165 D HN 0.639 nan 8.370 nan 0.000 0.509 166 Q N 1.264 121.123 119.800 0.099 0.000 3.122 166 Q HA 0.246 4.586 4.340 -0.000 0.000 0.282 166 Q C -2.487 173.582 176.000 0.116 0.000 0.947 166 Q CA -1.373 54.488 55.803 0.098 0.000 0.812 166 Q CB 2.267 31.057 28.738 0.086 0.000 1.333 166 Q HN 0.025 nan 8.270 nan 0.000 0.430 167 P HA 0.110 nan 4.420 nan 0.000 0.274 167 P C -0.294 177.092 177.300 0.143 0.000 1.237 167 P CA -0.476 62.718 63.100 0.158 0.000 0.793 167 P CB 0.864 32.675 31.700 0.185 0.000 0.977 168 C N 2.221 121.586 119.300 0.107 0.000 2.634 168 C HA 0.106 4.566 4.460 -0.000 0.000 0.418 168 C C 1.255 176.367 174.990 0.202 0.000 1.373 168 C CA -0.252 58.785 59.018 0.032 0.000 1.756 168 C CB -1.556 25.882 27.740 -0.504 0.000 2.589 168 C HN 0.592 nan 8.230 nan 0.000 0.602 169 M N 4.362 124.087 119.600 0.208 0.000 2.290 169 M HA 0.340 4.820 4.480 -0.000 0.000 0.356 169 M C 0.969 177.467 176.300 0.331 0.000 1.448 169 M CA 1.336 56.768 55.300 0.220 0.000 0.993 169 M CB -0.490 32.206 32.600 0.160 0.000 1.934 169 M HN 1.253 nan 8.290 nan 0.000 0.461 170 A N 4.118 127.076 122.820 0.230 0.000 2.945 170 A HA -0.208 4.111 4.320 -0.000 0.000 0.251 170 A C 0.109 177.737 177.584 0.073 0.000 1.355 170 A CA 1.200 53.315 52.037 0.130 0.000 0.905 170 A CB -2.761 16.274 19.000 0.058 0.000 1.104 170 A HN 0.811 nan 8.150 nan 0.000 0.733 171 F N 0.578 120.549 119.950 0.035 0.000 2.963 171 F HA 0.322 4.849 4.527 -0.000 0.000 0.321 171 F C 1.683 177.539 175.800 0.093 0.000 1.234 171 F CA 0.552 58.575 58.000 0.039 0.000 1.296 171 F CB 0.232 39.265 39.000 0.055 0.000 0.981 171 F HN 0.171 nan 8.300 nan 0.000 0.507 172 S N 0.230 116.022 115.700 0.153 0.000 2.359 172 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 172 S C 2.248 176.896 174.600 0.081 0.000 1.035 172 S CA 1.423 59.685 58.200 0.103 0.000 1.018 172 S CB -0.229 63.000 63.200 0.049 0.000 0.876 172 S HN 0.463 nan 8.310 nan 0.000 0.448 173 L N -0.314 120.937 121.223 0.048 0.000 2.056 173 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 173 L C 2.358 179.254 176.870 0.044 0.000 1.078 173 L CA 1.525 56.377 54.840 0.018 0.000 0.749 173 L CB -0.592 41.455 42.059 -0.020 0.000 0.901 173 L HN 0.354 nan 8.230 nan 0.000 0.433 174 Y N 1.044 121.340 120.300 -0.007 0.000 2.097 174 Y HA -0.350 4.199 4.550 -0.000 0.000 0.282 174 Y C 2.543 178.519 175.900 0.127 0.000 1.152 174 Y CA 2.147 60.291 58.100 0.073 0.000 1.136 174 Y CB -0.554 38.025 38.460 0.198 0.000 0.975 174 Y HN 0.216 nan 8.280 nan 0.000 0.498 175 N N -0.096 118.631 118.700 0.044 0.000 2.104 175 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 175 N C 1.849 177.369 175.510 0.016 0.000 1.024 175 N CA 1.913 54.962 53.050 -0.001 0.000 0.853 175 N CB -0.216 38.382 38.487 0.186 0.000 1.008 175 N HN 0.484 nan 8.380 nan 0.000 0.424 176 M N 0.147 119.753 119.600 0.009 0.000 2.117 176 M HA -0.085 4.395 4.480 -0.000 0.000 0.262 176 M C 2.355 178.643 176.300 -0.020 0.000 1.065 176 M CA 1.710 57.010 55.300 -0.000 0.000 1.114 176 M CB -0.509 32.080 32.600 -0.019 0.000 1.361 176 M HN 0.212 nan 8.290 nan 0.000 0.408 177 G N 0.457 109.208 108.800 -0.082 0.000 2.421 177 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 177 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 177 G C 1.689 176.509 174.900 -0.134 0.000 1.171 177 G CA 0.765 45.805 45.100 -0.100 0.000 0.775 177 G HN 0.237 nan 8.290 nan 0.000 0.543 178 K N 0.096 120.340 120.400 -0.260 0.000 2.097 178 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 178 K C 2.076 178.579 176.600 -0.163 0.000 1.050 178 K CA 0.630 56.764 56.287 -0.255 0.000 0.938 178 K CB -0.568 31.683 32.500 -0.415 0.000 0.718 178 K HN 0.425 nan 8.250 nan 0.000 0.442 179 H N 0.578 119.570 119.070 -0.130 0.000 2.319 179 H HA -0.068 4.488 4.556 0.000 0.000 0.299 179 H C 1.938 177.227 175.328 -0.064 0.000 1.092 179 H CA 1.645 57.647 56.048 -0.077 0.000 1.302 179 H CB 0.114 29.840 29.762 -0.060 0.000 1.373 179 H HN 0.193 nan 8.280 nan 0.000 0.497 180 A N 1.003 123.855 122.820 0.052 0.000 1.940 180 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 180 A C 2.472 180.049 177.584 -0.012 0.000 1.176 180 A CA 1.285 53.324 52.037 0.004 0.000 0.631 180 A CB -0.702 18.284 19.000 -0.023 0.000 0.814 180 A HN 0.286 nan 8.150 nan 0.000 0.446 181 L N -0.217 120.987 121.223 -0.031 0.000 2.141 181 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 181 L C 2.388 179.238 176.870 -0.034 0.000 1.094 181 L CA 1.588 56.409 54.840 -0.033 0.000 0.763 181 L CB -0.439 41.588 42.059 -0.053 0.000 0.908 181 L HN 0.169 nan 8.230 nan 0.000 0.437 182 V N -0.252 119.631 119.914 -0.051 0.000 2.295 182 V HA -0.204 3.915 4.120 -0.000 0.000 0.246 182 V C 2.609 178.694 176.094 -0.014 0.000 1.049 182 V CA 1.762 64.035 62.300 -0.046 0.000 1.024 182 V CB -1.612 30.165 31.823 -0.077 0.000 0.648 182 V HN 0.593 nan 8.190 nan 0.000 0.447 183 G N -0.008 108.793 108.800 0.002 0.000 2.440 183 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 183 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 183 G C 1.597 176.505 174.900 0.013 0.000 1.154 183 G CA 1.258 46.364 45.100 0.009 0.000 0.767 183 G HN 0.443 nan 8.290 nan 0.000 0.552 184 L N 1.018 122.252 121.223 0.018 0.000 2.042 184 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 184 L C 2.896 179.786 176.870 0.033 0.000 1.076 184 L CA 2.695 57.564 54.840 0.048 0.000 0.749 184 L CB -1.026 41.075 42.059 0.070 0.000 0.893 184 L HN 0.200 nan 8.230 nan 0.000 0.432 185 T N -0.682 113.876 114.554 0.008 0.000 2.684 185 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 185 T C 1.815 176.515 174.700 0.000 0.000 1.036 185 T CA 1.878 63.975 62.100 -0.006 0.000 1.148 185 T CB -0.207 68.649 68.868 -0.020 0.000 0.863 185 T HN 0.501 nan 8.240 nan 0.000 0.436 186 Q N 0.594 120.397 119.800 0.004 0.000 2.016 186 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 186 Q C 2.826 178.836 176.000 0.018 0.000 0.978 186 Q CA 1.461 57.269 55.803 0.007 0.000 0.833 186 Q CB -0.225 28.517 28.738 0.007 0.000 0.895 186 Q HN 0.375 nan 8.270 nan 0.000 0.427 187 S N 0.711 116.428 115.700 0.028 0.000 2.368 187 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 187 S C 2.020 176.653 174.600 0.054 0.000 1.030 187 S CA 1.144 59.370 58.200 0.043 0.000 0.999 187 S CB -0.260 62.972 63.200 0.053 0.000 0.844 187 S HN 0.492 nan 8.310 nan 0.000 0.459 188 A N 1.241 124.094 122.820 0.054 0.000 1.968 188 A HA 0.286 4.606 4.320 -0.000 0.000 0.217 188 A C 2.305 179.912 177.584 0.039 0.000 1.169 188 A CA 1.403 53.471 52.037 0.051 0.000 0.638 188 A CB -0.912 18.111 19.000 0.038 0.000 0.812 188 A HN 0.485 nan 8.150 nan 0.000 0.446 189 A N 0.045 122.878 122.820 0.021 0.000 1.883 189 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 189 A C 2.181 179.776 177.584 0.018 0.000 1.186 189 A CA 1.535 53.577 52.037 0.009 0.000 0.624 189 A CB -0.681 18.314 19.000 -0.010 0.000 0.822 189 A HN 0.464 nan 8.150 nan 0.000 0.444 190 L N -1.066 120.170 121.223 0.021 0.000 1.989 190 L HA -0.243 4.096 4.340 -0.000 0.000 0.211 190 L C 2.784 179.682 176.870 0.048 0.000 1.071 190 L CA 2.217 57.071 54.840 0.024 0.000 0.749 190 L CB -0.389 41.685 42.059 0.025 0.000 0.890 190 L HN 0.630 nan 8.230 nan 0.000 0.431 191 E N -0.132 120.111 120.200 0.071 0.000 2.158 191 E HA -0.150 4.199 4.350 -0.000 0.000 0.191 191 E C 2.134 178.847 176.600 0.189 0.000 0.982 191 E CA 0.609 57.077 56.400 0.113 0.000 0.823 191 E CB 0.156 29.919 29.700 0.105 0.000 0.766 191 E HN 0.466 nan 8.360 nan 0.000 0.468 192 L N -0.010 121.311 121.223 0.163 0.000 2.567 192 L HA 0.207 4.547 4.340 -0.000 0.000 0.225 192 L C 2.309 179.312 176.870 0.222 0.000 1.119 192 L CA 0.230 55.216 54.840 0.242 0.000 0.871 192 L CB -0.030 42.111 42.059 0.137 0.000 1.036 192 L HN 0.146 nan 8.230 nan 0.000 0.459 193 A N 1.600 124.489 122.820 0.114 0.000 1.892 193 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 193 A C -0.034 177.565 177.584 0.025 0.000 1.188 193 A CA 1.748 53.813 52.037 0.047 0.000 0.631 193 A CB -1.755 17.244 19.000 -0.003 0.000 0.822 193 A HN 0.276 nan 8.150 nan 0.000 0.447 194 P HA -0.130 nan 4.420 nan 0.000 0.221 194 P C 0.371 177.522 177.300 -0.249 0.000 1.145 194 P CA 1.012 64.009 63.100 -0.172 0.000 0.795 194 P CB -0.171 31.351 31.700 -0.297 0.000 0.775 195 Y N -1.861 118.449 120.300 0.016 0.000 2.466 195 Y HA 0.334 4.884 4.550 -0.000 0.000 0.272 195 Y C 1.821 177.738 175.900 0.028 0.000 1.169 195 Y CA 0.411 58.523 58.100 0.020 0.000 1.285 195 Y CB -0.429 38.047 38.460 0.026 0.000 1.078 195 Y HN -0.039 nan 8.280 nan 0.000 0.523 196 G N 1.139 110.017 108.800 0.130 0.000 2.147 196 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 196 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 196 G C -0.105 174.865 174.900 0.116 0.000 1.005 196 G CA 0.053 45.209 45.100 0.093 0.000 0.713 196 G HN 0.348 nan 8.290 nan 0.000 0.515 197 I N 0.852 121.512 120.570 0.150 0.000 2.330 197 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 197 I C 0.853 177.020 176.117 0.084 0.000 1.001 197 I CA -0.812 60.583 61.300 0.158 0.000 1.193 197 I CB 1.049 39.193 38.000 0.239 0.000 1.345 197 I HN 0.019 nan 8.210 nan 0.000 0.461 198 R N 4.901 125.424 120.500 0.040 0.000 2.410 198 R HA 0.665 5.005 4.340 -0.000 0.000 0.288 198 R C -1.027 175.253 176.300 -0.033 0.000 1.051 198 R CA -0.669 55.425 56.100 -0.010 0.000 1.021 198 R CB 1.725 32.005 30.300 -0.033 0.000 1.032 198 R HN 0.330 nan 8.270 nan 0.000 0.481 199 V N 3.407 123.297 119.914 -0.039 0.000 2.482 199 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 199 V C -0.528 175.537 176.094 -0.047 0.000 1.026 199 V CA -0.886 61.381 62.300 -0.054 0.000 0.856 199 V CB 1.534 33.334 31.823 -0.038 0.000 1.001 199 V HN 0.800 nan 8.190 nan 0.000 0.424 200 N N 2.113 120.780 118.700 -0.055 0.000 2.697 200 N HA 0.757 5.496 4.740 -0.000 0.000 0.272 200 N C -0.375 175.112 175.510 -0.038 0.000 1.381 200 N CA -0.388 52.640 53.050 -0.037 0.000 0.797 200 N CB 2.857 41.326 38.487 -0.031 0.000 1.523 200 N HN 0.807 nan 8.380 nan 0.000 0.518 201 G N -0.532 108.254 108.800 -0.023 0.000 2.563 201 G HA2 0.602 4.562 3.960 -0.000 0.000 0.302 201 G HA3 0.602 4.562 3.960 -0.000 0.000 0.302 201 G C -1.357 173.537 174.900 -0.011 0.000 1.301 201 G CA -0.325 44.759 45.100 -0.026 0.000 0.965 201 G HN 0.250 nan 8.290 nan 0.000 0.480 202 V N 0.536 120.439 119.914 -0.018 0.000 2.487 202 V HA 0.692 4.812 4.120 -0.000 0.000 0.298 202 V C 0.132 176.210 176.094 -0.026 0.000 1.028 202 V CA -0.708 61.585 62.300 -0.012 0.000 0.860 202 V CB 1.597 33.415 31.823 -0.008 0.000 0.991 202 V HN 1.134 nan 8.190 nan 0.000 0.427 203 A N 7.451 130.255 122.820 -0.026 0.000 2.511 203 A HA 0.809 5.129 4.320 -0.000 0.000 0.340 203 A C -2.754 174.806 177.584 -0.039 0.000 1.396 203 A CA -1.630 50.385 52.037 -0.037 0.000 0.887 203 A CB 0.484 19.460 19.000 -0.039 0.000 1.145 203 A HN 0.591 nan 8.150 nan 0.000 0.497 204 P HA 0.287 nan 4.420 nan 0.000 0.272 204 P C 0.948 178.207 177.300 -0.067 0.000 1.223 204 P CA 0.184 63.248 63.100 -0.060 0.000 0.784 204 P CB 1.294 32.947 31.700 -0.080 0.000 0.923 205 G N 0.748 109.510 108.800 -0.064 0.000 2.964 205 G HA2 0.179 4.139 3.960 -0.000 0.000 0.191 205 G HA3 0.179 4.139 3.960 -0.000 0.000 0.191 205 G C -0.382 174.443 174.900 -0.125 0.000 1.978 205 G CA 0.051 45.113 45.100 -0.063 0.000 0.861 205 G HN 0.519 nan 8.290 nan 0.000 0.584 206 V N 0.955 120.803 119.914 -0.111 0.000 2.427 206 V HA 0.673 4.793 4.120 -0.000 0.000 0.286 206 V C -0.817 175.194 176.094 -0.139 0.000 1.034 206 V CA -0.433 61.750 62.300 -0.195 0.000 0.893 206 V CB 1.465 33.180 31.823 -0.179 0.000 0.982 206 V HN 0.521 nan 8.190 nan 0.000 0.452 207 S N 5.959 121.554 115.700 -0.175 0.000 2.540 207 S HA 0.633 5.102 4.470 -0.000 0.000 0.275 207 S C -0.859 173.666 174.600 -0.125 0.000 1.123 207 S CA -0.728 57.399 58.200 -0.121 0.000 0.907 207 S CB 1.548 64.683 63.200 -0.109 0.000 1.081 207 S HN 1.259 nan 8.310 nan 0.000 0.476 208 L N 1.928 123.101 121.223 -0.083 0.000 3.460 208 L HA -0.168 4.172 4.340 -0.000 0.000 0.626 208 L C -1.170 175.651 176.870 -0.082 0.000 1.036 208 L CA 0.638 55.437 54.840 -0.069 0.000 1.167 208 L CB -1.016 41.005 42.059 -0.063 0.000 1.331 208 L HN 0.701 nan 8.230 nan 0.000 0.754 209 L N 6.459 127.644 121.223 -0.062 0.000 2.326 209 L HA 0.549 4.889 4.340 -0.000 0.000 0.278 209 L C -1.309 175.544 176.870 -0.028 0.000 1.092 209 L CA -1.562 53.243 54.840 -0.058 0.000 0.810 209 L CB 0.458 42.501 42.059 -0.027 0.000 1.153 209 L HN 0.489 nan 8.230 nan 0.000 0.439 213 M N 1.165 120.795 119.600 0.050 0.000 2.241 213 M HA 0.498 4.978 4.480 -0.000 0.000 0.335 213 M C 0.416 176.747 176.300 0.053 0.000 1.122 213 M CA 0.723 56.061 55.300 0.064 0.000 1.164 213 M CB 1.060 33.702 32.600 0.071 0.000 1.459 213 M HN 0.611 nan 8.290 nan 0.000 0.461 214 G N 2.021 110.857 108.800 0.060 0.000 2.816 214 G HA2 0.459 4.419 3.960 -0.000 0.000 0.288 214 G HA3 0.459 4.419 3.960 -0.000 0.000 0.288 214 G C -1.349 173.586 174.900 0.059 0.000 1.334 214 G CA -0.711 44.419 45.100 0.050 0.000 0.978 214 G HN 0.700 nan 8.290 nan 0.000 0.493 215 E N 0.007 120.234 120.200 0.046 0.000 2.398 215 E HA 0.036 4.386 4.350 -0.000 0.000 0.263 215 E C 0.056 176.680 176.600 0.040 0.000 1.046 215 E CA -0.089 56.338 56.400 0.045 0.000 0.908 215 E CB 2.250 31.969 29.700 0.032 0.000 0.963 215 E HN 0.732 nan 8.360 nan 0.000 0.431 216 E N 1.535 121.758 120.200 0.037 0.000 2.474 216 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 216 E C 1.460 178.090 176.600 0.051 0.000 1.039 216 E CA -0.036 56.385 56.400 0.036 0.000 0.881 216 E CB 0.290 30.002 29.700 0.019 0.000 0.970 216 E HN 0.556 nan 8.360 nan 0.000 0.486 217 E N 1.196 121.439 120.200 0.071 0.000 2.130 217 E HA -0.256 4.093 4.350 -0.000 0.000 0.196 217 E C 1.615 178.336 176.600 0.203 0.000 0.998 217 E CA 1.131 57.599 56.400 0.112 0.000 0.806 217 E CB 0.197 29.985 29.700 0.146 0.000 0.738 217 E HN 0.132 nan 8.360 nan 0.000 0.459 218 K N 0.206 120.711 120.400 0.176 0.000 2.032 218 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 218 K C 1.727 178.431 176.600 0.173 0.000 1.048 218 K CA 1.602 58.002 56.287 0.188 0.000 0.927 218 K CB -0.046 32.515 32.500 0.102 0.000 0.712 218 K HN 0.211 nan 8.250 nan 0.000 0.441 219 D N 0.391 120.850 120.400 0.099 0.000 2.317 219 D HA -0.108 4.532 4.640 -0.000 0.000 0.211 219 D C 1.690 178.010 176.300 0.034 0.000 0.966 219 D CA 0.685 54.722 54.000 0.063 0.000 0.876 219 D CB 0.123 40.943 40.800 0.035 0.000 0.927 219 D HN 0.214 nan 8.370 nan 0.000 0.519 220 K N 0.009 120.412 120.400 0.006 0.000 2.057 220 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 220 K C 1.905 178.404 176.600 -0.168 0.000 1.050 220 K CA 0.880 57.098 56.287 -0.114 0.000 0.935 220 K CB -0.057 32.325 32.500 -0.197 0.000 0.715 220 K HN 0.106 nan 8.250 nan 0.000 0.439 221 W N 1.096 122.391 121.300 -0.008 0.000 2.381 221 W HA -0.024 4.636 4.660 -0.000 0.000 0.301 221 W C 2.387 178.895 176.519 -0.018 0.000 1.205 221 W CA 0.798 58.134 57.345 -0.015 0.000 1.285 221 W CB -0.008 29.442 29.460 -0.017 0.000 1.133 221 W HN 0.050 nan 8.180 nan 0.000 0.521 222 R N 0.131 120.755 120.500 0.206 0.000 2.091 222 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 222 R C 2.081 178.418 176.300 0.061 0.000 1.136 222 R CA 1.453 57.620 56.100 0.112 0.000 0.959 222 R CB -0.533 29.813 30.300 0.077 0.000 0.856 222 R HN 0.138 nan 8.270 nan 0.000 0.437 223 R N 0.714 121.231 120.500 0.029 0.000 2.241 223 R HA -0.086 4.254 4.340 -0.000 0.000 0.224 223 R C 1.788 178.078 176.300 -0.015 0.000 1.101 223 R CA 1.084 57.181 56.100 -0.005 0.000 0.995 223 R CB 0.052 30.335 30.300 -0.028 0.000 0.870 223 R HN 0.207 nan 8.270 nan 0.000 0.463 224 K N -0.020 120.377 120.400 -0.005 0.000 2.296 224 K HA 0.022 4.341 4.320 -0.000 0.000 0.200 224 K C 0.253 176.862 176.600 0.015 0.000 1.048 224 K CA 0.491 56.771 56.287 -0.011 0.000 0.966 224 K CB 0.395 32.894 32.500 -0.002 0.000 0.754 224 K HN -0.051 nan 8.250 nan 0.000 0.466 225 V N 3.338 123.274 119.914 0.036 0.000 2.405 225 V HA 0.040 4.160 4.120 -0.000 0.000 0.264 225 V C -1.713 174.386 176.094 0.008 0.000 1.048 225 V CA -1.208 61.110 62.300 0.031 0.000 0.966 225 V CB 0.940 32.787 31.823 0.040 0.000 1.015 225 V HN 0.013 nan 8.190 nan 0.000 0.477 226 P HA -0.145 nan 4.420 nan 0.000 0.215 226 P C 0.637 177.934 177.300 -0.006 0.000 1.157 226 P CA 0.834 63.929 63.100 -0.009 0.000 0.874 226 P CB 0.175 31.868 31.700 -0.012 0.000 0.790 227 L N -0.521 120.700 121.223 -0.003 0.000 2.375 227 L HA 0.451 4.791 4.340 -0.000 0.000 0.276 227 L C 1.069 177.938 176.870 -0.002 0.000 1.162 227 L CA 0.426 55.264 54.840 -0.004 0.000 0.991 227 L CB -1.137 40.918 42.059 -0.007 0.000 1.315 227 L HN 0.298 nan 8.230 nan 0.000 0.431 228 G N 2.431 111.230 108.800 -0.002 0.000 2.175 228 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.244 228 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.244 228 G C 0.560 175.462 174.900 0.005 0.000 0.982 228 G CA -0.074 45.026 45.100 0.000 0.000 0.641 228 G HN 0.539 nan 8.290 nan 0.000 0.527 229 R N -1.163 119.341 120.500 0.007 0.000 3.322 229 R HA -0.161 4.178 4.340 -0.000 0.000 0.253 229 R C 0.282 176.596 176.300 0.022 0.000 0.987 229 R CA 1.652 57.760 56.100 0.014 0.000 0.666 229 R CB -1.486 28.819 30.300 0.008 0.000 1.072 229 R HN 0.703 nan 8.270 nan 0.000 0.447 230 R N 0.917 121.430 120.500 0.023 0.000 2.668 230 R HA 0.166 4.506 4.340 -0.000 0.000 0.272 230 R C 0.196 176.509 176.300 0.021 0.000 1.019 230 R CA -0.748 55.365 56.100 0.022 0.000 0.894 230 R CB 1.605 31.911 30.300 0.010 0.000 1.228 230 R HN 0.251 nan 8.270 nan 0.000 0.460 231 E N 1.863 122.073 120.200 0.017 0.000 2.374 231 E HA 0.345 4.695 4.350 -0.000 0.000 0.260 231 E C -0.607 175.983 176.600 -0.017 0.000 1.101 231 E CA -0.421 55.977 56.400 -0.003 0.000 0.907 231 E CB 0.849 30.537 29.700 -0.021 0.000 1.014 231 E HN 0.529 nan 8.360 nan 0.000 0.427 232 A N 2.098 124.900 122.820 -0.030 0.000 2.462 232 A HA 0.234 4.554 4.320 -0.000 0.000 0.243 232 A C 0.545 178.109 177.584 -0.033 0.000 1.076 232 A CA 0.134 52.152 52.037 -0.031 0.000 0.773 232 A CB -0.114 18.863 19.000 -0.038 0.000 1.010 232 A HN 0.732 nan 8.150 nan 0.000 0.493 233 S N 1.513 117.198 115.700 -0.025 0.000 2.603 233 S HA 0.457 4.927 4.470 -0.000 0.000 0.268 233 S C 1.271 175.855 174.600 -0.026 0.000 1.317 233 S CA -0.154 58.032 58.200 -0.023 0.000 1.012 233 S CB 1.198 64.389 63.200 -0.016 0.000 0.926 233 S HN 1.620 nan 8.310 nan 0.000 0.539 234 A N 0.824 123.629 122.820 -0.026 0.000 1.940 234 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 234 A C 2.122 179.695 177.584 -0.018 0.000 1.176 234 A CA 1.762 53.783 52.037 -0.025 0.000 0.631 234 A CB -1.159 17.828 19.000 -0.022 0.000 0.814 234 A HN 1.023 nan 8.150 nan 0.000 0.446 235 E N -0.331 119.861 120.200 -0.013 0.000 2.110 235 E HA -0.260 4.089 4.350 -0.000 0.000 0.193 235 E C 2.125 178.720 176.600 -0.007 0.000 0.988 235 E CA 1.372 57.768 56.400 -0.007 0.000 0.804 235 E CB -0.167 29.531 29.700 -0.004 0.000 0.745 235 E HN 0.775 nan 8.360 nan 0.000 0.458 236 Q N -0.081 119.711 119.800 -0.012 0.000 2.124 236 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 236 Q C 2.204 178.196 176.000 -0.014 0.000 0.977 236 Q CA 1.222 57.016 55.803 -0.014 0.000 0.850 236 Q CB 0.002 28.729 28.738 -0.019 0.000 0.901 236 Q HN 0.385 nan 8.270 nan 0.000 0.429 237 I N 0.592 121.151 120.570 -0.019 0.000 2.202 237 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 237 I C 2.347 178.458 176.117 -0.009 0.000 1.091 237 I CA 1.351 62.639 61.300 -0.019 0.000 1.368 237 I CB -1.629 36.354 38.000 -0.029 0.000 1.058 237 I HN 0.118 nan 8.210 nan 0.000 0.410 238 A N 0.536 123.351 122.820 -0.009 0.000 1.972 238 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 238 A C 1.998 179.588 177.584 0.010 0.000 1.169 238 A CA 1.795 53.829 52.037 -0.005 0.000 0.635 238 A CB -0.619 18.377 19.000 -0.006 0.000 0.810 238 A HN 0.353 nan 8.150 nan 0.000 0.446 239 D N 0.171 120.580 120.400 0.015 0.000 2.133 239 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 239 D C 2.213 178.550 176.300 0.063 0.000 0.997 239 D CA 1.693 55.712 54.000 0.031 0.000 0.840 239 D CB -0.358 40.450 40.800 0.013 0.000 0.947 239 D HN 0.442 nan 8.370 nan 0.000 0.452 240 A N 0.370 123.219 122.820 0.048 0.000 1.930 240 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 240 A C 2.548 180.203 177.584 0.118 0.000 1.175 240 A CA 0.941 53.031 52.037 0.088 0.000 0.627 240 A CB -0.573 18.453 19.000 0.043 0.000 0.815 240 A HN 0.140 nan 8.150 nan 0.000 0.443 241 V N 0.647 120.591 119.914 0.049 0.000 2.295 241 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 241 V C 2.437 178.535 176.094 0.006 0.000 1.049 241 V CA 1.789 64.095 62.300 0.010 0.000 1.024 241 V CB -0.673 31.133 31.823 -0.028 0.000 0.648 241 V HN 0.503 nan 8.190 nan 0.000 0.447 242 I N -0.310 120.275 120.570 0.026 0.000 2.208 242 I HA -0.254 3.915 4.170 -0.000 0.000 0.245 242 I C 2.367 178.526 176.117 0.071 0.000 1.097 242 I CA 1.865 63.182 61.300 0.028 0.000 1.363 242 I CB -1.261 36.769 38.000 0.048 0.000 1.051 242 I HN 0.396 nan 8.210 nan 0.000 0.413 243 F N 1.786 121.731 119.950 -0.008 0.000 2.095 243 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 243 F C 2.347 178.150 175.800 0.004 0.000 1.104 243 F CA 1.710 59.712 58.000 0.003 0.000 1.232 243 F CB -0.535 38.465 39.000 0.001 0.000 0.987 243 F HN -0.058 nan 8.300 nan 0.000 0.475 244 L N 0.110 121.230 121.223 -0.172 0.000 2.201 244 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 244 L C 2.446 179.184 176.870 -0.219 0.000 1.105 244 L CA 1.122 55.802 54.840 -0.266 0.000 0.775 244 L CB -0.718 41.301 42.059 -0.067 0.000 0.913 244 L HN 0.314 nan 8.230 nan 0.000 0.440 245 V N -3.741 116.087 119.914 -0.144 0.000 3.129 245 V HA 0.044 4.164 4.120 -0.000 0.000 0.259 245 V C 1.470 177.531 176.094 -0.055 0.000 1.116 245 V CA 0.366 62.611 62.300 -0.092 0.000 1.127 245 V CB -0.550 31.209 31.823 -0.108 0.000 0.742 245 V HN 0.401 nan 8.190 nan 0.000 0.474 246 S N 0.777 116.413 115.700 -0.106 0.000 2.624 246 S HA 0.488 4.958 4.470 -0.000 0.000 0.263 246 S C 1.464 176.006 174.600 -0.097 0.000 1.287 246 S CA 0.189 58.351 58.200 -0.062 0.000 0.990 246 S CB 0.909 64.081 63.200 -0.046 0.000 0.950 246 S HN 0.679 nan 8.310 nan 0.000 0.561 247 G N 0.329 109.105 108.800 -0.040 0.000 2.535 247 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.218 247 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.218 247 G C 1.111 175.984 174.900 -0.044 0.000 1.122 247 G CA 0.498 45.579 45.100 -0.031 0.000 0.769 247 G HN 0.706 nan 8.290 nan 0.000 0.549 248 S N 0.036 115.693 115.700 -0.072 0.000 2.607 248 S HA 0.304 4.774 4.470 -0.000 0.000 0.224 248 S C 1.732 176.233 174.600 -0.164 0.000 0.969 248 S CA 0.517 58.703 58.200 -0.023 0.000 0.927 248 S CB 0.271 63.560 63.200 0.149 0.000 0.772 248 S HN 0.531 nan 8.310 nan 0.000 0.533 249 A N 0.373 122.986 122.820 -0.346 0.000 2.606 249 A HA 0.300 4.620 4.320 -0.000 0.000 0.290 249 A C 1.436 178.939 177.584 -0.134 0.000 1.174 249 A CA -0.380 51.429 52.037 -0.379 0.000 0.958 249 A CB 0.124 18.671 19.000 -0.755 0.000 1.194 249 A HN 0.158 nan 8.150 nan 0.000 0.526 250 Q N -1.201 118.573 119.800 -0.043 0.000 2.297 250 Q HA -0.170 4.170 4.340 -0.000 0.000 0.208 250 Q C 0.759 176.812 176.000 0.088 0.000 0.981 250 Q CA 1.407 57.222 55.803 0.019 0.000 0.876 250 Q CB -0.205 28.559 28.738 0.042 0.000 0.921 250 Q HN 0.858 nan 8.270 nan 0.000 0.446 251 Y N -0.175 120.108 120.300 -0.027 0.000 2.458 251 Y HA 0.261 4.811 4.550 -0.000 0.000 0.256 251 Y C 0.287 176.185 175.900 -0.004 0.000 1.159 251 Y CA -0.363 57.733 58.100 -0.007 0.000 1.261 251 Y CB 0.632 39.096 38.460 0.006 0.000 1.119 251 Y HN -0.114 nan 8.280 nan 0.000 0.524 252 I N 0.987 121.562 120.570 0.009 0.000 2.304 252 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 252 I C 0.051 176.127 176.117 -0.067 0.000 1.018 252 I CA -0.080 61.210 61.300 -0.017 0.000 1.260 252 I CB 1.192 39.200 38.000 0.014 0.000 1.390 252 I HN -0.071 nan 8.210 nan 0.000 0.475 253 T N 3.594 118.098 114.554 -0.083 0.000 2.956 253 T HA 0.530 4.880 4.350 -0.000 0.000 0.312 253 T C 0.386 175.056 174.700 -0.050 0.000 1.151 253 T CA 0.270 62.328 62.100 -0.070 0.000 1.024 253 T CB 1.462 70.279 68.868 -0.084 0.000 1.140 253 T HN 0.938 nan 8.240 nan 0.000 0.473 254 G N 2.303 111.084 108.800 -0.032 0.000 2.153 254 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.252 254 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.252 254 G C 0.185 175.079 174.900 -0.010 0.000 0.994 254 G CA 0.668 45.756 45.100 -0.020 0.000 0.698 254 G HN 1.233 nan 8.290 nan 0.000 0.521 255 S N -0.544 115.154 115.700 -0.004 0.000 2.489 255 S HA 0.769 5.239 4.470 -0.000 0.000 0.291 255 S C 0.085 174.692 174.600 0.011 0.000 1.151 255 S CA -0.822 57.386 58.200 0.013 0.000 1.082 255 S CB 0.866 64.088 63.200 0.037 0.000 1.019 255 S HN 0.508 nan 8.310 nan 0.000 0.492 256 I N 5.180 125.755 120.570 0.009 0.000 2.382 256 I HA 0.392 4.562 4.170 -0.000 0.000 0.286 256 I C -0.600 175.523 176.117 0.010 0.000 1.002 256 I CA -0.530 60.770 61.300 0.001 0.000 1.135 256 I CB 1.496 39.485 38.000 -0.018 0.000 1.288 256 I HN 0.576 nan 8.210 nan 0.000 0.448 257 I N 6.595 127.177 120.570 0.020 0.000 2.301 257 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 257 I C 0.465 176.583 176.117 0.001 0.000 1.046 257 I CA -0.502 60.811 61.300 0.021 0.000 1.282 257 I CB 0.763 38.791 38.000 0.048 0.000 1.409 257 I HN 0.510 nan 8.210 nan 0.000 0.484 258 K N 5.863 126.259 120.400 -0.007 0.000 2.379 258 K HA 0.284 4.604 4.320 -0.000 0.000 0.284 258 K C -0.759 175.830 176.600 -0.018 0.000 1.044 258 K CA -0.173 56.105 56.287 -0.015 0.000 0.974 258 K CB 0.733 33.226 32.500 -0.012 0.000 0.962 258 K HN 0.436 nan 8.250 nan 0.000 0.474 259 V N 5.809 125.710 119.914 -0.022 0.000 2.260 259 V HA 0.105 4.225 4.120 -0.000 0.000 0.263 259 V C -0.329 175.749 176.094 -0.026 0.000 1.036 259 V CA -0.509 61.777 62.300 -0.025 0.000 0.874 259 V CB 0.563 32.371 31.823 -0.025 0.000 1.116 259 V HN 0.970 nan 8.190 nan 0.000 0.454 260 D N 1.486 121.874 120.400 -0.020 0.000 2.539 260 D HA 0.142 4.782 4.640 -0.000 0.000 0.232 260 D C 1.327 177.623 176.300 -0.006 0.000 1.256 260 D CA 0.432 54.423 54.000 -0.015 0.000 0.810 260 D CB 0.680 41.474 40.800 -0.011 0.000 1.090 260 D HN 0.609 nan 8.370 nan 0.000 0.519 261 G N 0.631 109.425 108.800 -0.010 0.000 2.203 261 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.263 261 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.263 261 G C 1.265 176.164 174.900 -0.002 0.000 1.012 261 G CA 0.824 45.920 45.100 -0.006 0.000 0.749 261 G HN 1.454 nan 8.290 nan 0.000 0.512 262 G N -1.836 106.963 108.800 -0.002 0.000 2.176 262 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.253 262 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.253 262 G C 1.177 176.081 174.900 0.006 0.000 0.979 262 G CA 1.055 46.155 45.100 0.000 0.000 0.641 262 G HN 1.592 nan 8.290 nan 0.000 0.530 263 L N 2.174 123.406 121.223 0.015 0.000 2.042 263 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 263 L C 2.895 179.785 176.870 0.032 0.000 1.076 263 L CA 3.413 58.272 54.840 0.032 0.000 0.749 263 L CB -0.609 41.484 42.059 0.056 0.000 0.893 263 L HN 0.812 nan 8.230 nan 0.000 0.432 264 S N -1.563 114.153 115.700 0.028 0.000 2.507 264 S HA -0.084 4.385 4.470 -0.000 0.000 0.235 264 S C 1.759 176.377 174.600 0.029 0.000 0.988 264 S CA 0.953 59.172 58.200 0.031 0.000 0.944 264 S CB -0.766 62.448 63.200 0.023 0.000 0.762 264 S HN 0.533 nan 8.310 nan 0.000 0.526 265 L N 1.215 122.449 121.223 0.019 0.000 2.558 265 L HA 0.256 4.596 4.340 -0.000 0.000 0.225 265 L C -0.021 176.857 176.870 0.014 0.000 1.128 265 L CA -0.121 54.731 54.840 0.020 0.000 0.868 265 L CB 0.007 42.074 42.059 0.012 0.000 1.006 265 L HN 0.186 nan 8.230 nan 0.000 0.454 266 V N 0.544 120.454 119.914 -0.007 0.000 2.406 266 V HA 0.075 4.195 4.120 -0.000 0.000 0.272 266 V C 0.122 176.189 176.094 -0.046 0.000 1.043 266 V CA -0.826 61.432 62.300 -0.071 0.000 0.915 266 V CB 0.415 32.189 31.823 -0.082 0.000 0.988 266 V HN 0.355 nan 8.190 nan 0.000 0.466 267 H N 3.499 122.575 119.070 0.009 0.000 2.603 267 H HA 0.710 5.266 4.556 -0.000 0.000 0.370 267 H C 0.417 175.747 175.328 0.003 0.000 1.225 267 H CA 0.048 56.101 56.048 0.009 0.000 1.410 267 H CB 0.451 30.217 29.762 0.007 0.000 1.495 267 H HN 0.757 nan 8.280 nan 0.000 0.602 268 A N 0.000 122.953 122.820 0.221 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.120 52.037 0.139 0.000 0.836 268 A CB 0.000 19.056 19.000 0.094 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486