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 2ht2_1_E DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.029 176.094 -0.108 0.000 1.182 2 V CA 0.000 62.256 62.300 -0.074 0.000 1.235 2 V CB 0.000 31.713 31.823 -0.184 0.000 1.184 3 R N 4.703 125.156 120.500 -0.078 0.000 2.536 3 R HA 0.732 5.073 4.340 0.001 0.000 0.269 3 R C -1.875 174.407 176.300 -0.031 0.000 1.113 3 R CA -0.553 55.510 56.100 -0.061 0.000 0.948 3 R CB 1.972 32.258 30.300 -0.024 0.000 1.237 3 R HN 0.804 nan 8.270 nan 0.000 0.441 4 L N 4.020 125.217 121.223 -0.043 0.000 2.295 4 L HA 0.513 4.854 4.340 0.001 0.000 0.285 4 L C -0.601 176.270 176.870 0.001 0.000 1.035 4 L CA -0.668 54.160 54.840 -0.020 0.000 0.806 4 L CB 1.656 43.695 42.059 -0.033 0.000 1.214 4 L HN 0.358 nan 8.230 nan 0.000 0.426 5 L N 5.269 126.487 121.223 -0.008 0.000 2.433 5 L HA 0.342 4.682 4.340 0.001 0.000 0.256 5 L C -0.056 176.826 176.870 0.021 0.000 1.063 5 L CA -0.390 54.457 54.840 0.011 0.000 0.922 5 L CB 0.852 42.910 42.059 -0.002 0.000 1.238 5 L HN 0.713 nan 8.230 nan 0.000 0.466 6 E N 2.399 122.640 120.200 0.067 0.000 2.408 6 E HA 0.389 4.740 4.350 0.001 0.000 0.259 6 E C -0.365 176.299 176.600 0.106 0.000 1.110 6 E CA -0.192 56.286 56.400 0.130 0.000 0.929 6 E CB 1.671 31.526 29.700 0.259 0.000 0.971 6 E HN 0.498 nan 8.360 nan 0.000 0.438 7 S N -0.735 115.034 115.700 0.114 0.000 2.655 7 S HA 0.555 5.025 4.470 0.001 0.000 0.266 7 S C 0.321 174.951 174.600 0.049 0.000 1.149 7 S CA 0.026 58.263 58.200 0.061 0.000 0.818 7 S CB 1.081 64.298 63.200 0.029 0.000 1.130 7 S HN 1.289 nan 8.310 nan 0.000 0.476 8 G N -0.374 108.437 108.800 0.018 0.000 2.141 8 G HA2 0.085 4.045 3.960 0.001 0.000 0.231 8 G HA3 0.085 4.045 3.960 0.001 0.000 0.231 8 G C 0.815 175.704 174.900 -0.018 0.000 0.984 8 G CA 0.365 45.468 45.100 0.005 0.000 0.660 8 G HN 1.499 nan 8.290 nan 0.000 0.525 9 G N -1.176 107.614 108.800 -0.018 0.000 2.509 9 G HA2 0.897 4.858 3.960 0.001 0.000 0.269 9 G HA3 0.897 4.858 3.960 0.001 0.000 0.269 9 G C 0.936 175.820 174.900 -0.026 0.000 1.416 9 G CA 1.045 46.131 45.100 -0.024 0.000 1.052 9 G HN 1.906 nan 8.290 nan 0.000 0.542 10 G N -1.861 106.926 108.800 -0.023 0.000 2.317 10 G HA2 0.213 4.174 3.960 0.001 0.000 0.196 10 G HA3 0.213 4.174 3.960 0.001 0.000 0.196 10 G C -1.247 173.651 174.900 -0.004 0.000 1.255 10 G CA -0.180 44.902 45.100 -0.030 0.000 1.243 10 G HN 1.106 nan 8.290 nan 0.000 0.535 11 L N 1.466 122.701 121.223 0.022 0.000 2.290 11 L HA 0.658 4.999 4.340 0.001 0.000 0.284 11 L C 0.639 177.538 176.870 0.049 0.000 1.078 11 L CA -0.692 54.185 54.840 0.061 0.000 0.815 11 L CB 0.926 43.053 42.059 0.114 0.000 1.162 11 L HN 1.072 nan 8.230 nan 0.000 0.435 12 V N 2.274 122.219 119.914 0.053 0.000 2.680 12 V HA 0.514 4.635 4.120 0.001 0.000 0.309 12 V C -0.077 176.048 176.094 0.052 0.000 1.052 12 V CA -1.207 61.117 62.300 0.039 0.000 0.908 12 V CB 1.520 33.351 31.823 0.013 0.000 1.001 12 V HN 0.635 nan 8.190 nan 0.000 0.431 13 Q N 2.768 122.591 119.800 0.039 0.000 2.286 13 Q HA 0.192 4.533 4.340 0.001 0.000 0.290 13 Q C -2.375 173.639 176.000 0.023 0.000 1.049 13 Q CA -0.961 54.862 55.803 0.033 0.000 0.923 13 Q CB 0.644 29.394 28.738 0.020 0.000 1.183 13 Q HN 0.549 nan 8.270 nan 0.000 0.383 14 P HA -0.002 nan 4.420 nan 0.000 0.268 14 P C 0.669 177.969 177.300 0.001 0.000 1.205 14 P CA 0.750 63.860 63.100 0.016 0.000 0.771 14 P CB 0.507 32.219 31.700 0.020 0.000 0.858 15 G N 1.478 110.272 108.800 -0.010 0.000 2.234 15 G HA2 -0.207 3.754 3.960 0.001 0.000 0.260 15 G HA3 -0.207 3.754 3.960 0.001 0.000 0.260 15 G C 0.734 175.617 174.900 -0.028 0.000 0.987 15 G CA 0.106 45.192 45.100 -0.023 0.000 0.625 15 G HN 0.877 nan 8.290 nan 0.000 0.532 16 G N -0.232 108.556 108.800 -0.020 0.000 2.468 16 G HA2 0.697 4.658 3.960 0.001 0.000 0.264 16 G HA3 0.697 4.658 3.960 0.001 0.000 0.264 16 G C 0.373 175.250 174.900 -0.039 0.000 1.460 16 G CA 1.171 46.257 45.100 -0.023 0.000 1.060 16 G HN 1.902 nan 8.290 nan 0.000 0.543 17 S N -1.679 113.997 115.700 -0.039 0.000 2.565 17 S HA 0.681 5.151 4.470 0.001 0.000 0.269 17 S C -0.939 173.629 174.600 -0.053 0.000 1.153 17 S CA -0.627 57.539 58.200 -0.057 0.000 0.835 17 S CB 1.550 64.712 63.200 -0.064 0.000 1.122 17 S HN 1.603 nan 8.310 nan 0.000 0.462 18 L N -1.333 119.846 121.223 -0.074 0.000 2.556 18 L HA 0.720 5.060 4.340 0.001 0.000 0.257 18 L C -1.467 175.352 176.870 -0.085 0.000 0.955 18 L CA -0.962 53.836 54.840 -0.070 0.000 0.850 18 L CB 2.110 44.128 42.059 -0.068 0.000 1.398 18 L HN 0.807 nan 8.230 nan 0.000 0.412 19 K N 3.269 123.643 120.400 -0.043 0.000 2.299 19 K HA 0.573 4.894 4.320 0.001 0.000 0.268 19 K C -1.030 175.576 176.600 0.010 0.000 1.075 19 K CA -0.547 55.740 56.287 0.001 0.000 0.936 19 K CB 0.789 33.321 32.500 0.053 0.000 1.228 19 K HN 0.635 nan 8.250 nan 0.000 0.454 20 L N 2.823 124.000 121.223 -0.076 0.000 2.331 20 L HA 0.236 4.576 4.340 0.001 0.000 0.278 20 L C -0.150 176.794 176.870 0.124 0.000 1.106 20 L CA -0.384 54.427 54.840 -0.049 0.000 0.824 20 L CB 1.370 43.262 42.059 -0.278 0.000 1.142 20 L HN 0.518 nan 8.230 nan 0.000 0.443 21 S N 2.086 117.855 115.700 0.115 0.000 2.566 21 S HA 0.241 4.712 4.470 0.001 0.000 0.324 21 S C -0.370 174.247 174.600 0.030 0.000 1.081 21 S CA -0.652 57.517 58.200 -0.051 0.000 1.105 21 S CB 1.240 64.354 63.200 -0.142 0.000 0.981 21 S HN 0.708 nan 8.310 nan 0.000 0.464 22 c N 4.004 122.653 118.600 0.082 0.000 2.536 22 c HA 0.799 5.370 4.570 0.001 0.000 0.396 22 c C 0.431 174.416 174.090 -0.174 0.000 1.279 22 c CA -0.193 56.114 56.329 -0.036 0.000 2.148 22 c CB -0.946 41.443 42.510 -0.203 0.000 2.584 22 c HN 0.943 nan 8.230 nan 0.000 0.579 23 A N 4.473 127.203 122.820 -0.149 0.000 2.374 23 A HA 0.850 5.170 4.320 0.001 0.000 0.305 23 A C -0.454 177.023 177.584 -0.178 0.000 1.053 23 A CA -0.025 51.890 52.037 -0.204 0.000 0.726 23 A CB 1.128 20.042 19.000 -0.144 0.000 1.229 23 A HN 1.700 nan 8.150 nan 0.000 0.431 24 A N 1.419 124.065 122.820 -0.289 0.000 2.322 24 A HA 0.984 5.305 4.320 0.001 0.000 0.327 24 A C -0.054 177.497 177.584 -0.056 0.000 1.134 24 A CA -0.024 51.930 52.037 -0.138 0.000 0.831 24 A CB 1.050 19.887 19.000 -0.271 0.000 1.288 24 A HN 2.365 nan 8.150 nan 0.000 0.472 25 S N -1.104 114.708 115.700 0.186 0.000 2.605 25 S HA 0.543 5.013 4.470 0.001 0.000 0.324 25 S C -0.113 174.644 174.600 0.262 0.000 0.978 25 S CA 0.100 58.383 58.200 0.140 0.000 0.864 25 S CB 0.458 63.684 63.200 0.043 0.000 1.095 25 S HN 2.680 nan 8.310 nan 0.000 0.460 26 G N 1.020 109.994 108.800 0.291 0.000 2.200 26 G HA2 0.267 4.227 3.960 0.001 0.000 0.145 26 G HA3 0.267 4.227 3.960 0.001 0.000 0.145 26 G C -0.451 174.666 174.900 0.361 0.000 1.021 26 G CA 0.236 45.478 45.100 0.237 0.000 0.720 26 G HN 2.086 nan 8.290 nan 0.000 0.494 27 F N -0.982 118.991 119.950 0.039 0.000 2.703 27 F HA 0.692 5.219 4.527 0.000 0.000 0.308 27 F C -1.107 174.790 175.800 0.162 0.000 1.126 27 F CA -2.644 55.408 58.000 0.087 0.000 0.959 27 F CB 0.593 39.618 39.000 0.041 0.000 1.297 27 F HN -0.050 nan 8.300 nan 0.000 0.441 28 D N 1.856 122.317 120.400 0.101 0.000 2.346 28 D HA 0.020 4.661 4.640 0.001 0.000 0.267 28 D C 0.542 176.775 176.300 -0.110 0.000 1.320 28 D CA 0.398 54.386 54.000 -0.020 0.000 0.951 28 D CB 0.060 40.882 40.800 0.036 0.000 1.079 28 D HN 0.600 nan 8.370 nan 0.000 0.509 29 Y N 3.459 123.496 120.300 -0.439 0.000 2.571 29 Y HA -0.048 4.502 4.550 0.001 0.000 0.294 29 Y C 0.996 176.825 175.900 -0.118 0.000 1.141 29 Y CA 0.284 58.093 58.100 -0.484 0.000 1.308 29 Y CB -0.258 37.902 38.460 -0.501 0.000 1.002 29 Y HN 0.306 nan 8.280 nan 0.000 0.551 30 S N 0.584 116.159 115.700 -0.207 0.000 2.817 30 S HA -0.053 4.417 4.470 0.001 0.000 0.252 30 S C 0.953 175.483 174.600 -0.115 0.000 1.397 30 S CA 0.184 58.271 58.200 -0.187 0.000 0.986 30 S CB 0.078 63.212 63.200 -0.110 0.000 0.947 30 S HN 0.459 nan 8.310 nan 0.000 0.554 31 R N -1.978 118.439 120.500 -0.137 0.000 3.961 31 R HA -0.189 4.152 4.340 0.001 0.000 0.457 31 R C -1.158 174.960 176.300 -0.303 0.000 0.854 31 R CA 1.853 57.818 56.100 -0.224 0.000 1.601 31 R CB -1.931 28.181 30.300 -0.314 0.000 2.259 31 R HN 0.765 nan 8.270 nan 0.000 0.486 32 Y N -0.811 119.542 120.300 0.089 0.000 2.361 32 Y HA 0.305 4.855 4.550 0.001 0.000 0.337 32 Y C 0.178 176.159 175.900 0.135 0.000 0.965 32 Y CA -1.291 56.955 58.100 0.243 0.000 1.091 32 Y CB 0.835 39.464 38.460 0.282 0.000 1.182 32 Y HN -0.093 nan 8.280 nan 0.000 0.450 33 W N 4.403 125.840 121.300 0.229 0.000 2.477 33 W HA 0.089 4.750 4.660 0.001 0.000 0.339 33 W C -0.154 176.463 176.519 0.162 0.000 1.195 33 W CA 0.146 57.572 57.345 0.135 0.000 1.324 33 W CB 0.060 29.572 29.460 0.087 0.000 1.170 33 W HN 0.228 nan 8.180 nan 0.000 0.570 34 M N 1.873 121.632 119.600 0.265 0.000 2.716 34 M HA 0.529 5.009 4.480 0.001 0.000 0.307 34 M C -0.257 176.140 176.300 0.163 0.000 1.223 34 M CA -1.023 54.387 55.300 0.183 0.000 0.871 34 M CB 1.842 34.511 32.600 0.115 0.000 1.739 34 M HN 0.357 nan 8.290 nan 0.000 0.475 35 S N -0.490 115.246 115.700 0.060 0.000 2.607 35 S HA 0.784 5.255 4.470 0.001 0.000 0.273 35 S C -2.379 172.181 174.600 -0.066 0.000 1.148 35 S CA -0.549 57.740 58.200 0.148 0.000 0.833 35 S CB 1.292 64.742 63.200 0.418 0.000 1.130 35 S HN 0.583 nan 8.310 nan 0.000 0.470 36 W N 1.094 122.467 121.300 0.122 0.000 2.844 36 W HA 0.772 5.433 4.660 0.002 0.000 0.340 36 W C -0.914 175.636 176.519 0.052 0.000 1.093 36 W CA -0.491 56.901 57.345 0.078 0.000 1.212 36 W CB 1.809 31.270 29.460 0.003 0.000 1.422 36 W HN 0.457 nan 8.180 nan 0.000 0.515 37 V N 2.341 122.515 119.914 0.433 0.000 3.049 37 V HA 0.627 4.748 4.120 0.001 0.000 0.309 37 V C -0.721 175.567 176.094 0.323 0.000 1.148 37 V CA -1.330 61.161 62.300 0.319 0.000 0.990 37 V CB 2.413 34.404 31.823 0.280 0.000 1.039 37 V HN 0.588 nan 8.190 nan 0.000 0.430 38 R N 2.266 122.841 120.500 0.124 0.000 2.807 38 R HA 0.811 5.151 4.340 0.001 0.000 0.276 38 R C -1.027 175.237 176.300 -0.059 0.000 0.979 38 R CA -0.830 55.173 56.100 -0.161 0.000 0.928 38 R CB 2.074 32.018 30.300 -0.593 0.000 1.191 38 R HN 0.616 nan 8.270 nan 0.000 0.471 39 Q N 2.091 121.803 119.800 -0.146 0.000 2.347 39 Q HA 0.488 4.828 4.340 0.001 0.000 0.265 39 Q C -1.144 174.786 176.000 -0.116 0.000 1.024 39 Q CA -0.635 55.143 55.803 -0.042 0.000 0.731 39 Q CB 1.967 30.750 28.738 0.076 0.000 1.245 39 Q HN 0.863 nan 8.270 nan 0.000 0.472 40 A N 4.822 127.594 122.820 -0.080 0.000 2.445 40 A HA 0.435 4.755 4.320 0.001 0.000 0.242 40 A C -2.279 175.289 177.584 -0.027 0.000 1.075 40 A CA -1.045 50.958 52.037 -0.057 0.000 0.777 40 A CB -0.150 18.836 19.000 -0.022 0.000 1.013 40 A HN 0.570 nan 8.150 nan 0.000 0.493 41 P HA 0.176 nan 4.420 nan 0.000 0.261 41 P C 0.913 178.217 177.300 0.006 0.000 1.183 41 P CA 1.950 65.046 63.100 -0.006 0.000 0.761 41 P CB 0.358 32.063 31.700 0.009 0.000 0.785 42 G N 1.981 110.784 108.800 0.005 0.000 2.283 42 G HA2 -0.291 3.670 3.960 0.001 0.000 0.280 42 G HA3 -0.291 3.670 3.960 0.001 0.000 0.280 42 G C 0.023 174.928 174.900 0.008 0.000 1.029 42 G CA 0.407 45.512 45.100 0.007 0.000 0.840 42 G HN 0.542 nan 8.290 nan 0.000 0.505 43 K N -1.337 119.068 120.400 0.008 0.000 2.197 43 K HA 0.718 5.038 4.320 0.001 0.000 0.247 43 K C 1.245 177.854 176.600 0.015 0.000 1.077 43 K CA -0.650 55.644 56.287 0.012 0.000 0.882 43 K CB 0.778 33.288 32.500 0.016 0.000 1.396 43 K HN 0.227 nan 8.250 nan 0.000 0.482 44 G N 0.317 109.129 108.800 0.021 0.000 2.514 44 G HA2 0.399 4.360 3.960 0.001 0.000 0.245 44 G HA3 0.399 4.360 3.960 0.001 0.000 0.245 44 G C -0.781 174.146 174.900 0.045 0.000 1.488 44 G CA -0.573 44.542 45.100 0.026 0.000 1.063 44 G HN 0.269 nan 8.290 nan 0.000 0.557 45 L N 0.242 121.501 121.223 0.060 0.000 2.362 45 L HA 0.461 4.801 4.340 0.001 0.000 0.275 45 L C -0.577 176.364 176.870 0.119 0.000 0.998 45 L CA -0.799 54.101 54.840 0.100 0.000 0.820 45 L CB 2.222 44.340 42.059 0.099 0.000 1.270 45 L HN 0.190 nan 8.230 nan 0.000 0.415 46 K N 2.813 123.294 120.400 0.136 0.000 2.502 46 K HA 0.186 4.506 4.320 0.001 0.000 0.254 46 K C -1.104 175.626 176.600 0.216 0.000 0.947 46 K CA -0.587 55.800 56.287 0.167 0.000 0.834 46 K CB 2.023 34.601 32.500 0.130 0.000 1.112 46 K HN 0.448 nan 8.250 nan 0.000 0.427 47 W N 5.387 126.729 121.300 0.071 0.000 2.295 47 W HA -0.046 4.614 4.660 0.001 0.000 0.335 47 W C 0.473 177.046 176.519 0.090 0.000 1.351 47 W CA 0.012 57.420 57.345 0.104 0.000 1.273 47 W CB 0.377 29.949 29.460 0.186 0.000 1.214 47 W HN 0.529 nan 8.180 nan 0.000 0.563 48 I N 4.385 124.647 120.570 -0.515 0.000 2.556 48 I HA 0.324 4.494 4.170 0.001 0.000 0.251 48 I C 1.313 176.684 176.117 -1.243 0.000 1.105 48 I CA 1.270 62.115 61.300 -0.759 0.000 1.436 48 I CB -1.361 36.224 38.000 -0.691 0.000 1.139 48 I HN 0.535 nan 8.210 nan 0.000 0.438 49 G N 1.070 108.885 108.800 -1.642 0.000 2.411 49 G HA2 0.405 4.366 3.960 0.001 0.000 0.295 49 G HA3 0.405 4.366 3.960 0.001 0.000 0.295 49 G C -1.331 173.375 174.900 -0.325 0.000 1.542 49 G CA -0.594 43.715 45.100 -1.317 0.000 0.814 49 G HN 0.211 nan 8.290 nan 0.000 0.557 50 E N -1.130 119.209 120.200 0.231 0.000 2.299 50 E HA 0.847 5.197 4.350 0.001 0.000 0.260 50 E C -1.378 175.351 176.600 0.214 0.000 0.944 50 E CA -1.155 55.492 56.400 0.411 0.000 0.815 50 E CB 3.000 33.051 29.700 0.586 0.000 1.252 50 E HN 0.915 nan 8.360 nan 0.000 0.418 51 I N 1.769 122.475 120.570 0.227 0.000 2.715 51 I HA 0.195 4.366 4.170 0.001 0.000 0.288 51 I C -1.636 174.329 176.117 -0.253 0.000 1.371 51 I CA -0.417 60.879 61.300 -0.007 0.000 1.056 51 I CB 1.639 39.627 38.000 -0.019 0.000 1.339 51 I HN 0.793 nan 8.210 nan 0.000 0.425 52 N N 7.960 126.157 118.700 -0.839 0.000 2.285 52 N HA 0.462 5.203 4.740 0.001 0.000 0.262 52 N C -2.360 172.742 175.510 -0.681 0.000 1.299 52 N CA -1.050 51.142 53.050 -1.430 0.000 0.930 52 N CB -0.368 36.907 38.487 -2.021 0.000 1.157 52 N HN 0.346 nan 8.380 nan 0.000 0.532 53 P HA -0.029 nan 4.420 nan 0.000 0.218 53 P C 0.798 177.939 177.300 -0.264 0.000 1.152 53 P CA 0.968 63.855 63.100 -0.354 0.000 0.826 53 P CB 0.009 31.544 31.700 -0.275 0.000 0.790 54 V N -3.923 115.833 119.914 -0.264 0.000 3.415 54 V HA 0.187 4.307 4.120 0.001 0.000 0.325 54 V C 0.425 176.424 176.094 -0.158 0.000 1.313 54 V CA 0.036 62.231 62.300 -0.176 0.000 1.228 54 V CB -1.800 29.936 31.823 -0.145 0.000 1.131 54 V HN 0.082 nan 8.190 nan 0.000 0.433 55 S N 0.152 115.742 115.700 -0.184 0.000 3.364 55 S HA -0.306 4.165 4.470 0.001 0.000 0.361 55 S C 1.530 176.056 174.600 -0.123 0.000 1.107 55 S CA 1.386 59.504 58.200 -0.136 0.000 1.029 55 S CB -2.238 60.925 63.200 -0.062 0.000 0.912 55 S HN 1.338 nan 8.310 nan 0.000 0.513 56 S N -0.198 115.402 115.700 -0.167 0.000 2.406 56 S HA 0.095 4.566 4.470 0.001 0.000 0.224 56 S C 0.661 175.202 174.600 -0.098 0.000 1.030 56 S CA 0.900 59.030 58.200 -0.117 0.000 0.958 56 S CB 0.233 63.362 63.200 -0.118 0.000 0.811 56 S HN 0.510 nan 8.310 nan 0.000 0.489 57 T N 2.350 116.810 114.554 -0.158 0.000 2.809 57 T HA 0.649 5.000 4.350 0.001 0.000 0.284 57 T C -0.942 173.710 174.700 -0.081 0.000 0.992 57 T CA -0.482 61.570 62.100 -0.080 0.000 0.957 57 T CB 1.102 69.959 68.868 -0.019 0.000 0.942 57 T HN 0.307 nan 8.240 nan 0.000 0.439 58 I N 3.969 124.521 120.570 -0.030 0.000 2.476 58 I HA 0.407 4.578 4.170 0.001 0.000 0.281 58 I C -0.264 175.757 176.117 -0.160 0.000 1.040 58 I CA -0.966 60.272 61.300 -0.104 0.000 1.094 58 I CB 1.230 39.156 38.000 -0.123 0.000 1.219 58 I HN 0.384 nan 8.210 nan 0.000 0.450 59 N N 5.000 123.643 118.700 -0.096 0.000 2.492 59 N HA 0.555 5.296 4.740 0.001 0.000 0.289 59 N C -1.135 174.222 175.510 -0.255 0.000 1.133 59 N CA -0.396 52.658 53.050 0.006 0.000 0.961 59 N CB 1.947 40.596 38.487 0.271 0.000 1.186 59 N HN 0.374 nan 8.380 nan 0.000 0.493 60 Y N -0.921 119.466 120.300 0.146 0.000 2.633 60 Y HA 0.264 4.815 4.550 0.001 0.000 0.339 60 Y C 1.031 176.979 175.900 0.080 0.000 1.045 60 Y CA -0.845 57.223 58.100 -0.054 0.000 1.098 60 Y CB 1.129 39.617 38.460 0.046 0.000 1.296 60 Y HN 0.286 nan 8.280 nan 0.000 0.494 61 T N 2.686 117.309 114.554 0.114 0.000 2.926 61 T HA 0.174 4.524 4.350 0.001 0.000 0.307 61 T C -2.547 172.330 174.700 0.295 0.000 1.059 61 T CA -1.198 61.086 62.100 0.307 0.000 1.122 61 T CB 0.111 69.101 68.868 0.204 0.000 0.972 61 T HN 0.234 nan 8.240 nan 0.000 0.545 62 P HA 0.138 nan 4.420 nan 0.000 0.255 62 P C -0.812 176.594 177.300 0.177 0.000 1.173 62 P CA 0.303 63.520 63.100 0.196 0.000 0.780 62 P CB 0.054 31.852 31.700 0.163 0.000 0.758 63 S N 2.715 118.506 115.700 0.151 0.000 2.683 63 S HA 0.503 4.973 4.470 0.001 0.000 0.269 63 S C -1.211 173.409 174.600 0.033 0.000 1.165 63 S CA -0.964 57.301 58.200 0.108 0.000 0.840 63 S CB 0.421 63.737 63.200 0.193 0.000 1.169 63 S HN 0.101 nan 8.310 nan 0.000 0.490 64 L N 2.254 123.453 121.223 -0.041 0.000 2.379 64 L HA 0.472 4.812 4.340 0.001 0.000 0.269 64 L C 1.677 178.484 176.870 -0.105 0.000 1.084 64 L CA -0.739 54.062 54.840 -0.065 0.000 0.802 64 L CB 0.937 42.954 42.059 -0.070 0.000 1.175 64 L HN 1.049 nan 8.230 nan 0.000 0.448 65 K N -0.162 120.193 120.400 -0.076 0.000 2.195 65 K HA -0.300 4.021 4.320 0.001 0.000 0.216 65 K C 0.214 176.741 176.600 -0.122 0.000 1.039 65 K CA 2.421 58.661 56.287 -0.078 0.000 0.940 65 K CB -0.267 32.200 32.500 -0.055 0.000 0.778 65 K HN 0.488 nan 8.250 nan 0.000 0.475 66 D N -1.007 119.303 120.400 -0.150 0.000 2.712 66 D HA 0.122 4.763 4.640 0.001 0.000 0.300 66 D C 0.579 176.737 176.300 -0.237 0.000 1.521 66 D CA -0.225 53.665 54.000 -0.183 0.000 0.790 66 D CB 0.595 41.322 40.800 -0.123 0.000 1.155 66 D HN 0.074 nan 8.370 nan 0.000 0.456 67 K N 0.002 120.221 120.400 -0.301 0.000 2.034 67 K HA -0.081 4.240 4.320 0.001 0.000 0.214 67 K C -0.120 176.100 176.600 -0.634 0.000 1.051 67 K CA 1.378 57.374 56.287 -0.483 0.000 0.931 67 K CB -0.115 32.038 32.500 -0.579 0.000 0.715 67 K HN 0.106 nan 8.250 nan 0.000 0.446 68 F N -0.823 118.983 119.950 -0.239 0.000 2.522 68 F HA 0.463 4.991 4.527 0.001 0.000 0.324 68 F C -0.583 175.065 175.800 -0.254 0.000 1.077 68 F CA -1.353 56.521 58.000 -0.211 0.000 0.944 68 F CB 1.453 40.380 39.000 -0.123 0.000 1.175 68 F HN -0.303 nan 8.300 nan 0.000 0.468 69 I N 4.102 124.754 120.570 0.136 0.000 2.493 69 I HA 0.238 4.409 4.170 0.001 0.000 0.279 69 I C -0.911 175.376 176.117 0.283 0.000 1.045 69 I CA -0.231 61.184 61.300 0.192 0.000 1.106 69 I CB 0.930 38.977 38.000 0.078 0.000 1.216 69 I HN 0.311 nan 8.210 nan 0.000 0.459 70 I N 5.272 126.113 120.570 0.451 0.000 2.396 70 I HA 0.391 4.562 4.170 0.001 0.000 0.289 70 I C 0.560 176.834 176.117 0.262 0.000 1.056 70 I CA 0.293 61.784 61.300 0.319 0.000 1.365 70 I CB 0.538 38.681 38.000 0.237 0.000 1.407 70 I HN 0.685 nan 8.210 nan 0.000 0.509 71 S N 7.391 123.268 115.700 0.295 0.000 2.588 71 S HA 0.951 5.422 4.470 0.001 0.000 0.275 71 S C -0.631 174.181 174.600 0.353 0.000 1.130 71 S CA -1.086 57.261 58.200 0.244 0.000 0.855 71 S CB 2.992 66.289 63.200 0.162 0.000 1.116 71 S HN 0.666 nan 8.310 nan 0.000 0.472 72 R N -0.599 120.067 120.500 0.276 0.000 2.774 72 R HA 0.798 5.138 4.340 0.001 0.000 0.272 72 R C -2.334 174.126 176.300 0.266 0.000 1.000 72 R CA -0.741 55.551 56.100 0.319 0.000 0.906 72 R CB 1.261 31.681 30.300 0.200 0.000 1.227 72 R HN 0.662 nan 8.270 nan 0.000 0.468 73 D N 0.831 121.420 120.400 0.314 0.000 2.386 73 D HA 0.247 4.887 4.640 0.001 0.000 0.247 73 D C -0.729 175.699 176.300 0.213 0.000 1.336 73 D CA -0.722 53.413 54.000 0.226 0.000 0.976 73 D CB 1.150 42.092 40.800 0.238 0.000 1.257 73 D HN 0.564 nan 8.370 nan 0.000 0.570 74 N N 2.320 121.110 118.700 0.149 0.000 2.571 74 N HA 0.033 4.774 4.740 0.001 0.000 0.189 74 N C 1.520 177.101 175.510 0.117 0.000 1.154 74 N CA 0.798 53.940 53.050 0.153 0.000 0.907 74 N CB 0.207 38.715 38.487 0.036 0.000 0.977 74 N HN 0.588 nan 8.380 nan 0.000 0.449 75 A N 1.122 123.996 122.820 0.091 0.000 1.872 75 A HA -0.043 4.278 4.320 0.001 0.000 0.214 75 A C 1.958 179.577 177.584 0.058 0.000 1.187 75 A CA 1.078 53.152 52.037 0.063 0.000 0.614 75 A CB -0.091 18.941 19.000 0.053 0.000 0.826 75 A HN 0.113 nan 8.150 nan 0.000 0.442 76 K N -0.884 119.560 120.400 0.073 0.000 2.444 76 K HA 0.034 4.355 4.320 0.001 0.000 0.193 76 K C -0.575 176.004 176.600 -0.035 0.000 1.024 76 K CA 0.510 56.818 56.287 0.036 0.000 1.077 76 K CB 0.131 32.672 32.500 0.068 0.000 0.833 76 K HN 0.336 nan 8.250 nan 0.000 0.517 77 D N 0.945 121.338 120.400 -0.011 0.000 2.746 77 D HA -0.112 4.528 4.640 0.001 0.000 0.236 77 D C -1.169 174.707 176.300 -0.707 0.000 1.129 77 D CA 1.153 54.990 54.000 -0.271 0.000 0.691 77 D CB -1.045 39.596 40.800 -0.265 0.000 1.077 77 D HN 0.077 nan 8.370 nan 0.000 0.432 78 T N 0.236 114.606 114.554 -0.307 0.000 2.921 78 T HA 0.558 4.908 4.350 0.001 0.000 0.297 78 T C -0.456 174.188 174.700 -0.094 0.000 1.013 78 T CA -0.646 61.274 62.100 -0.300 0.000 0.990 78 T CB 2.010 70.709 68.868 -0.281 0.000 1.023 78 T HN 0.089 nan 8.240 nan 0.000 0.447 79 L N 3.511 124.653 121.223 -0.135 0.000 2.360 79 L HA 0.719 5.060 4.340 0.001 0.000 0.271 79 L C -1.511 175.353 176.870 -0.010 0.000 1.057 79 L CA -0.280 54.597 54.840 0.062 0.000 0.803 79 L CB 0.584 42.649 42.059 0.009 0.000 1.207 79 L HN 0.634 nan 8.230 nan 0.000 0.445 80 Y N 3.668 124.206 120.300 0.397 0.000 2.605 80 Y HA 0.744 5.295 4.550 0.001 0.000 0.343 80 Y C -0.997 175.095 175.900 0.321 0.000 1.036 80 Y CA -0.886 57.419 58.100 0.342 0.000 1.065 80 Y CB 1.966 40.528 38.460 0.170 0.000 1.288 80 Y HN 0.481 nan 8.280 nan 0.000 0.481 81 L N 1.719 123.044 121.223 0.169 0.000 2.562 81 L HA 0.460 4.800 4.340 0.001 0.000 0.266 81 L C -1.682 175.091 176.870 -0.162 0.000 0.949 81 L CA -0.401 54.311 54.840 -0.214 0.000 0.879 81 L CB 2.095 43.517 42.059 -1.062 0.000 1.278 81 L HN 0.673 nan 8.230 nan 0.000 0.404 82 Q N 5.617 125.375 119.800 -0.070 0.000 2.348 82 Q HA 0.658 4.998 4.340 0.001 0.000 0.265 82 Q C -1.093 174.863 176.000 -0.074 0.000 0.998 82 Q CA -0.390 55.372 55.803 -0.069 0.000 0.831 82 Q CB 2.185 30.903 28.738 -0.035 0.000 1.251 82 Q HN 0.581 nan 8.270 nan 0.000 0.456 83 I N 0.976 121.471 120.570 -0.124 0.000 2.437 83 I HA 0.502 4.673 4.170 0.001 0.000 0.298 83 I C -0.085 175.944 176.117 -0.146 0.000 0.984 83 I CA -0.560 60.651 61.300 -0.149 0.000 1.214 83 I CB 1.790 39.703 38.000 -0.145 0.000 1.365 83 I HN 0.456 nan 8.210 nan 0.000 0.469 84 S N 3.470 119.059 115.700 -0.184 0.000 2.595 84 S HA 0.447 4.918 4.470 0.001 0.000 0.281 84 S C -0.981 173.533 174.600 -0.143 0.000 1.117 84 S CA -1.128 56.987 58.200 -0.142 0.000 0.873 84 S CB 1.657 64.772 63.200 -0.141 0.000 1.108 84 S HN 0.501 nan 8.310 nan 0.000 0.477 85 K N 0.728 121.068 120.400 -0.100 0.000 4.444 85 K HA -0.115 4.205 4.320 0.001 0.000 0.281 85 K C -0.573 175.978 176.600 -0.081 0.000 0.817 85 K CA 0.207 56.446 56.287 -0.080 0.000 0.793 85 K CB -2.426 30.027 32.500 -0.077 0.000 1.784 85 K HN 0.569 nan 8.250 nan 0.000 0.424 86 V N 3.039 122.917 119.914 -0.060 0.000 2.387 86 V HA 0.108 4.229 4.120 0.001 0.000 0.260 86 V C 1.519 177.603 176.094 -0.017 0.000 1.054 86 V CA -0.498 61.776 62.300 -0.043 0.000 0.967 86 V CB 0.244 32.054 31.823 -0.023 0.000 1.036 86 V HN 0.548 nan 8.190 nan 0.000 0.481 87 R N 3.488 123.978 120.500 -0.016 0.000 2.652 87 R HA 0.273 4.614 4.340 0.001 0.000 0.272 87 R C 0.986 177.301 176.300 0.025 0.000 1.162 87 R CA 0.130 56.232 56.100 0.003 0.000 1.199 87 R CB 0.323 30.622 30.300 -0.001 0.000 1.166 87 R HN 0.577 nan 8.270 nan 0.000 0.597 88 S N -0.846 114.874 115.700 0.033 0.000 2.650 88 S HA 0.008 4.479 4.470 0.001 0.000 0.219 88 S C 0.750 175.380 174.600 0.050 0.000 0.960 88 S CA 0.158 58.386 58.200 0.047 0.000 0.925 88 S CB 0.138 63.366 63.200 0.048 0.000 0.775 88 S HN 0.666 nan 8.310 nan 0.000 0.525 89 E N 1.866 122.095 120.200 0.048 0.000 2.285 89 E HA -0.006 4.345 4.350 0.001 0.000 0.194 89 E C 0.779 177.424 176.600 0.075 0.000 0.997 89 E CA 0.733 57.166 56.400 0.055 0.000 0.845 89 E CB -0.071 29.662 29.700 0.054 0.000 0.782 89 E HN 0.483 nan 8.360 nan 0.000 0.491 90 D N -0.374 120.082 120.400 0.093 0.000 2.340 90 D HA -0.016 4.624 4.640 0.001 0.000 0.220 90 D C -0.110 176.285 176.300 0.159 0.000 1.039 90 D CA 0.348 54.446 54.000 0.163 0.000 0.866 90 D CB -0.066 40.830 40.800 0.160 0.000 0.913 90 D HN -0.051 nan 8.370 nan 0.000 0.523 91 T N 1.638 116.249 114.554 0.095 0.000 2.759 91 T HA 0.419 4.770 4.350 0.001 0.000 0.273 91 T C 0.218 174.931 174.700 0.021 0.000 0.938 91 T CA 0.095 62.240 62.100 0.076 0.000 1.197 91 T CB 0.140 69.048 68.868 0.067 0.000 0.887 91 T HN 0.168 nan 8.240 nan 0.000 0.540 92 A N 3.619 126.436 122.820 -0.006 0.000 2.467 92 A HA 0.725 5.046 4.320 0.001 0.000 0.301 92 A C -1.831 175.624 177.584 -0.215 0.000 1.126 92 A CA -0.867 51.067 52.037 -0.172 0.000 0.632 92 A CB 0.789 19.581 19.000 -0.348 0.000 1.331 92 A HN 0.594 nan 8.150 nan 0.000 0.482 93 L N 0.609 121.637 121.223 -0.326 0.000 2.275 93 L HA 0.678 5.019 4.340 0.001 0.000 0.288 93 L C -1.582 174.962 176.870 -0.543 0.000 1.046 93 L CA -0.102 54.531 54.840 -0.345 0.000 0.805 93 L CB 0.579 42.403 42.059 -0.391 0.000 1.193 93 L HN 0.541 nan 8.230 nan 0.000 0.426 94 Y N 4.615 124.791 120.300 -0.205 0.000 2.328 94 Y HA 0.453 5.003 4.550 0.001 0.000 0.337 94 Y C -0.798 175.134 175.900 0.053 0.000 1.008 94 Y CA -0.166 57.916 58.100 -0.030 0.000 1.129 94 Y CB 0.954 39.418 38.460 0.007 0.000 1.185 94 Y HN 0.423 nan 8.280 nan 0.000 0.476 95 Y N 2.148 122.743 120.300 0.492 0.000 2.361 95 Y HA 0.453 5.003 4.550 0.001 0.000 0.332 95 Y C 0.455 176.570 175.900 0.357 0.000 1.101 95 Y CA -1.519 56.840 58.100 0.432 0.000 1.137 95 Y CB 1.044 39.813 38.460 0.516 0.000 1.207 95 Y HN 0.718 nan 8.280 nan 0.000 0.463 96 c N 1.482 120.168 118.600 0.144 0.000 2.364 96 c HA 0.999 5.569 4.570 0.001 0.000 0.356 96 c C -0.128 173.866 174.090 -0.161 0.000 1.201 96 c CA -0.518 55.536 56.329 -0.458 0.000 2.227 96 c CB -0.009 41.872 42.510 -1.048 0.000 2.387 96 c HN 1.033 nan 8.230 nan 0.000 0.546 97 A N 3.875 126.559 122.820 -0.228 0.000 2.547 97 A HA 0.764 5.084 4.320 0.001 0.000 0.297 97 A C -0.672 176.846 177.584 -0.111 0.000 1.056 97 A CA -0.571 51.328 52.037 -0.231 0.000 0.688 97 A CB 1.159 19.791 19.000 -0.614 0.000 1.282 97 A HN 1.090 nan 8.150 nan 0.000 0.400 98 R N 3.063 123.508 120.500 -0.092 0.000 2.308 98 R HA 0.555 4.895 4.340 0.001 0.000 0.305 98 R C -1.207 175.131 176.300 0.064 0.000 1.053 98 R CA -0.307 55.789 56.100 -0.006 0.000 0.957 98 R CB 0.334 30.535 30.300 -0.165 0.000 1.022 98 R HN 0.743 nan 8.270 nan 0.000 0.461 99 L N 4.197 125.564 121.223 0.239 0.000 2.399 99 L HA 0.505 4.845 4.340 0.001 0.000 0.265 99 L C -0.605 176.505 176.870 0.400 0.000 1.089 99 L CA -0.565 54.442 54.840 0.278 0.000 0.802 99 L CB 0.906 43.176 42.059 0.352 0.000 1.180 99 L HN 0.675 nan 8.230 nan 0.000 0.454 100 Y N 0.740 120.901 120.300 -0.232 0.000 2.952 100 Y HA 0.414 4.965 4.550 0.002 0.000 0.346 100 Y C -1.511 173.470 175.900 -1.533 0.000 1.388 100 Y CA -1.212 56.438 58.100 -0.751 0.000 1.097 100 Y CB 1.314 39.513 38.460 -0.435 0.000 1.732 100 Y HN 0.462 nan 8.280 nan 0.000 0.431 101 Y N -1.077 118.087 120.300 -1.894 0.000 2.641 101 Y HA 0.732 5.283 4.550 0.001 0.000 0.333 101 Y C -0.197 175.287 175.900 -0.692 0.000 1.174 101 Y CA -0.536 56.669 58.100 -1.492 0.000 1.057 101 Y CB 1.049 38.452 38.460 -1.763 0.000 1.322 101 Y HN 0.670 nan 8.280 nan 0.000 0.457 102 G N 0.231 108.860 108.800 -0.285 0.000 2.529 102 G HA2 0.047 4.008 3.960 0.001 0.000 0.220 102 G HA3 0.047 4.008 3.960 0.001 0.000 0.220 102 G C 0.128 174.975 174.900 -0.088 0.000 1.976 102 G CA -0.011 44.957 45.100 -0.220 0.000 0.789 102 G HN 0.629 nan 8.290 nan 0.000 0.695 103 Y N 1.002 121.328 120.300 0.044 0.000 2.242 103 Y HA 0.194 4.745 4.550 0.001 0.000 0.291 103 Y C 2.449 178.325 175.900 -0.040 0.000 1.137 103 Y CA 1.147 59.270 58.100 0.039 0.000 1.181 103 Y CB -0.004 38.512 38.460 0.093 0.000 0.989 103 Y HN 0.436 nan 8.280 nan 0.000 0.527 104 G N -3.780 105.047 108.800 0.044 0.000 4.248 104 G HA2 -0.070 3.891 3.960 0.001 0.000 0.218 104 G HA3 -0.070 3.891 3.960 0.001 0.000 0.218 104 G C -0.724 173.983 174.900 -0.322 0.000 0.790 104 G CA -0.605 44.346 45.100 -0.248 0.000 0.844 104 G HN 0.132 nan 8.290 nan 0.000 0.588 105 Y N 0.782 121.116 120.300 0.057 0.000 2.383 105 Y HA 0.560 5.111 4.550 0.001 0.000 0.344 105 Y C 0.212 176.151 175.900 0.065 0.000 0.986 105 Y CA -1.188 56.975 58.100 0.104 0.000 1.175 105 Y CB 0.507 39.017 38.460 0.083 0.000 1.152 105 Y HN 0.124 nan 8.280 nan 0.000 0.511 106 W N 4.461 125.679 121.300 -0.135 0.000 2.170 106 W HA 0.279 4.940 4.660 0.001 0.000 0.336 106 W C -0.488 175.911 176.519 -0.199 0.000 1.283 106 W CA -0.572 56.592 57.345 -0.302 0.000 1.224 106 W CB 0.076 29.256 29.460 -0.466 0.000 1.132 106 W HN 0.412 nan 8.180 nan 0.000 0.571 107 Y N -0.207 120.087 120.300 -0.011 0.000 2.576 107 Y HA 0.682 5.233 4.550 0.001 0.000 0.346 107 Y C -1.207 174.623 175.900 -0.117 0.000 1.018 107 Y CA -3.603 54.488 58.100 -0.014 0.000 1.050 107 Y CB 0.120 38.628 38.460 0.080 0.000 1.280 107 Y HN 0.205 nan 8.280 nan 0.000 0.474 108 F N 2.344 122.496 119.950 0.337 0.000 2.444 108 F HA 0.252 4.780 4.527 0.001 0.000 0.360 108 F C 0.957 176.860 175.800 0.171 0.000 1.106 108 F CA -0.117 57.906 58.000 0.039 0.000 1.170 108 F CB 0.662 39.418 39.000 -0.407 0.000 1.113 108 F HN 0.751 nan 8.300 nan 0.000 0.521 109 D N 2.223 122.780 120.400 0.261 0.000 2.454 109 D HA 0.032 4.672 4.640 0.001 0.000 0.247 109 D C -0.259 176.129 176.300 0.145 0.000 1.143 109 D CA 1.030 55.204 54.000 0.290 0.000 0.972 109 D CB 0.337 41.319 40.800 0.304 0.000 1.070 109 D HN 0.113 nan 8.370 nan 0.000 0.433 110 V N 1.418 121.339 119.914 0.012 0.000 2.357 110 V HA 0.328 4.448 4.120 0.001 0.000 0.284 110 V C -0.879 175.237 176.094 0.038 0.000 1.018 110 V CA -0.785 61.518 62.300 0.005 0.000 0.841 110 V CB 1.020 32.728 31.823 -0.192 0.000 0.991 110 V HN 0.185 nan 8.190 nan 0.000 0.437 111 W N 2.841 124.102 121.300 -0.065 0.000 2.376 111 W HA 0.676 5.336 4.660 0.001 0.000 0.322 111 W C 1.069 177.558 176.519 -0.051 0.000 1.160 111 W CA -0.110 57.202 57.345 -0.055 0.000 1.218 111 W CB 0.709 30.080 29.460 -0.147 0.000 1.205 111 W HN 0.772 nan 8.180 nan 0.000 0.559 112 G N 0.761 109.706 108.800 0.240 0.000 2.527 112 G HA2 0.328 4.288 3.960 0.001 0.000 0.279 112 G HA3 0.328 4.288 3.960 0.001 0.000 0.279 112 G C 0.664 175.727 174.900 0.272 0.000 1.374 112 G CA 0.173 45.394 45.100 0.202 0.000 1.053 112 G HN 0.679 nan 8.290 nan 0.000 0.539 113 A N -2.087 120.881 122.820 0.246 0.000 2.115 113 A HA 0.595 4.916 4.320 0.001 0.000 0.211 113 A C 1.319 179.091 177.584 0.313 0.000 1.169 113 A CA 1.390 53.558 52.037 0.219 0.000 0.787 113 A CB -0.493 18.578 19.000 0.118 0.000 0.858 113 A HN 2.547 nan 8.150 nan 0.000 0.474 114 G N -1.626 107.376 108.800 0.338 0.000 2.675 114 G HA2 0.205 4.165 3.960 0.001 0.000 0.686 114 G HA3 0.205 4.165 3.960 0.001 0.000 0.686 114 G C -0.520 174.420 174.900 0.067 0.000 1.215 114 G CA -0.446 44.698 45.100 0.074 0.000 0.777 114 G HN 0.786 nan 8.290 nan 0.000 0.638 115 T N 0.928 115.514 114.554 0.053 0.000 2.907 115 T HA 0.780 5.130 4.350 0.001 0.000 0.292 115 T C 0.123 174.839 174.700 0.027 0.000 1.043 115 T CA -0.280 61.850 62.100 0.050 0.000 1.003 115 T CB 1.968 70.888 68.868 0.088 0.000 1.084 115 T HN 0.861 nan 8.240 nan 0.000 0.483 116 T N 1.721 116.275 114.554 -0.001 0.000 2.837 116 T HA 0.561 4.912 4.350 0.001 0.000 0.285 116 T C -0.159 174.562 174.700 0.035 0.000 0.984 116 T CA -0.588 61.509 62.100 -0.005 0.000 1.049 116 T CB 1.170 70.004 68.868 -0.057 0.000 0.947 116 T HN 0.356 nan 8.240 nan 0.000 0.472 117 V N 3.375 123.347 119.914 0.096 0.000 2.483 117 V HA 0.528 4.649 4.120 0.001 0.000 0.295 117 V C 0.028 176.155 176.094 0.055 0.000 1.035 117 V CA -0.618 61.736 62.300 0.092 0.000 0.896 117 V CB 1.995 33.926 31.823 0.180 0.000 0.986 117 V HN 1.066 nan 8.190 nan 0.000 0.447 118 T N 3.852 118.423 114.554 0.028 0.000 2.833 118 T HA 0.394 4.745 4.350 0.001 0.000 0.297 118 T C -0.443 174.300 174.700 0.073 0.000 1.015 118 T CA -0.427 61.691 62.100 0.029 0.000 0.963 118 T CB 1.230 70.063 68.868 -0.059 0.000 0.955 118 T HN 0.308 nan 8.240 nan 0.000 0.449 119 V N 3.210 123.177 119.914 0.088 0.000 2.356 119 V HA 0.655 4.775 4.120 0.001 0.000 0.258 119 V C 0.415 176.582 176.094 0.120 0.000 1.065 119 V CA -0.217 62.136 62.300 0.089 0.000 0.935 119 V CB 0.238 32.104 31.823 0.071 0.000 1.061 119 V HN 0.945 nan 8.190 nan 0.000 0.484 120 S N 2.984 118.769 115.700 0.142 0.000 2.565 120 S HA 0.385 4.855 4.470 0.001 0.000 0.269 120 S C 0.513 175.186 174.600 0.121 0.000 1.153 120 S CA -0.281 58.016 58.200 0.161 0.000 0.835 120 S CB 2.240 65.617 63.200 0.296 0.000 1.122 120 S HN 0.560 nan 8.310 nan 0.000 0.462 121 S N 1.558 117.300 115.700 0.070 0.000 2.631 121 S HA 0.392 4.863 4.470 0.001 0.000 0.217 121 S C 0.910 175.515 174.600 0.009 0.000 0.958 121 S CA 0.206 58.426 58.200 0.035 0.000 0.920 121 S CB -0.235 62.972 63.200 0.011 0.000 0.776 121 S HN 0.859 nan 8.310 nan 0.000 0.517 122 A N 2.256 125.079 122.820 0.005 0.000 2.311 122 A HA 0.537 4.857 4.320 0.001 0.000 0.272 122 A C 0.297 177.880 177.584 -0.003 0.000 1.438 122 A CA -0.206 51.758 52.037 -0.122 0.000 0.819 122 A CB 0.336 19.031 19.000 -0.507 0.000 1.336 122 A HN 0.384 nan 8.150 nan 0.000 0.528 123 K N -0.696 119.687 120.400 -0.028 0.000 2.422 123 K HA 0.456 4.777 4.320 0.001 0.000 0.251 123 K C -1.213 175.518 176.600 0.218 0.000 0.933 123 K CA -0.539 55.801 56.287 0.088 0.000 0.798 123 K CB 1.904 34.422 32.500 0.030 0.000 1.238 123 K HN 0.564 nan 8.250 nan 0.000 0.428 124 T N 2.081 116.775 114.554 0.233 0.000 2.902 124 T HA 0.102 4.453 4.350 0.001 0.000 0.301 124 T C -0.265 174.576 174.700 0.234 0.000 1.012 124 T CA 0.281 62.548 62.100 0.279 0.000 1.151 124 T CB 0.162 69.148 68.868 0.196 0.000 0.946 124 T HN 0.459 nan 8.240 nan 0.000 0.542 125 T N 6.060 120.785 114.554 0.285 0.000 3.031 125 T HA 0.388 4.738 4.350 0.001 0.000 0.305 125 T C -2.685 172.098 174.700 0.138 0.000 0.985 125 T CA -1.216 60.991 62.100 0.179 0.000 1.008 125 T CB 1.800 70.744 68.868 0.127 0.000 1.005 125 T HN 0.286 nan 8.240 nan 0.000 0.444 126 P HA 0.183 nan 4.420 nan 0.000 0.267 126 P C -2.553 174.726 177.300 -0.034 0.000 1.200 126 P CA -1.267 61.861 63.100 0.045 0.000 0.772 126 P CB -0.413 31.335 31.700 0.081 0.000 0.855 127 P HA 0.076 nan 4.420 nan 0.000 0.272 127 P C -0.397 176.861 177.300 -0.070 0.000 1.223 127 P CA 0.081 63.173 63.100 -0.013 0.000 0.784 127 P CB 0.543 32.216 31.700 -0.045 0.000 0.923 128 S N 0.540 116.171 115.700 -0.116 0.000 2.508 128 S HA 0.399 4.869 4.470 0.001 0.000 0.284 128 S C -0.149 174.141 174.600 -0.517 0.000 1.192 128 S CA -0.572 57.430 58.200 -0.331 0.000 1.070 128 S CB 0.762 63.746 63.200 -0.360 0.000 1.004 128 S HN 0.214 nan 8.310 nan 0.000 0.493 129 V N 4.443 124.009 119.914 -0.581 0.000 2.407 129 V HA 0.445 4.566 4.120 0.001 0.000 0.291 129 V C -1.575 174.270 176.094 -0.415 0.000 1.018 129 V CA -0.611 61.449 62.300 -0.401 0.000 0.842 129 V CB 0.839 32.543 31.823 -0.198 0.000 0.996 129 V HN 0.816 nan 8.190 nan 0.000 0.426 130 Y N 5.979 126.299 120.300 0.034 0.000 2.409 130 Y HA 0.561 5.111 4.550 0.001 0.000 0.343 130 Y C -2.265 173.667 175.900 0.054 0.000 0.973 130 Y CA -3.321 54.804 58.100 0.041 0.000 1.064 130 Y CB 1.980 40.465 38.460 0.041 0.000 1.207 130 Y HN 0.404 nan 8.280 nan 0.000 0.452 131 P HA 0.189 nan 4.420 nan 0.000 0.276 131 P C -0.915 176.486 177.300 0.168 0.000 1.253 131 P CA -0.004 63.205 63.100 0.180 0.000 0.766 131 P CB 0.948 32.749 31.700 0.169 0.000 0.845 132 L N 3.355 124.675 121.223 0.162 0.000 2.272 132 L HA 0.597 4.938 4.340 0.001 0.000 0.284 132 L C 0.701 177.622 176.870 0.085 0.000 1.045 132 L CA -0.470 54.440 54.840 0.116 0.000 0.842 132 L CB 0.882 43.005 42.059 0.107 0.000 1.224 132 L HN 0.365 nan 8.230 nan 0.000 0.430 133 A N 4.595 127.469 122.820 0.091 0.000 2.322 133 A HA 0.970 5.291 4.320 0.001 0.000 0.327 133 A C -2.551 175.084 177.584 0.084 0.000 1.134 133 A CA -1.538 50.549 52.037 0.084 0.000 0.831 133 A CB 0.776 19.910 19.000 0.224 0.000 1.288 133 A HN 0.415 nan 8.150 nan 0.000 0.472 134 P HA 0.360 nan 4.420 nan 0.000 0.280 134 P C 0.312 177.674 177.300 0.103 0.000 1.244 134 P CA 0.100 63.249 63.100 0.082 0.000 0.784 134 P CB 0.695 32.452 31.700 0.094 0.000 0.913 135 G N 1.639 110.479 108.800 0.067 0.000 2.321 135 G HA2 -0.021 3.939 3.960 0.001 0.000 0.237 135 G HA3 -0.021 3.939 3.960 0.001 0.000 0.237 135 G C 1.158 176.094 174.900 0.061 0.000 1.282 135 G CA -0.199 44.935 45.100 0.057 0.000 0.886 135 G HN 0.429 nan 8.290 nan 0.000 0.528 136 S N 2.260 117.994 115.700 0.056 0.000 2.409 136 S HA -0.275 4.196 4.470 0.001 0.000 0.237 136 S C 2.479 177.105 174.600 0.044 0.000 1.060 136 S CA 1.561 59.791 58.200 0.050 0.000 1.052 136 S CB -0.279 62.942 63.200 0.034 0.000 0.871 136 S HN 1.051 nan 8.310 nan 0.000 0.465 137 A N 0.866 123.707 122.820 0.035 0.000 2.028 137 A HA 0.402 4.723 4.320 0.001 0.000 0.207 137 A C 0.766 178.371 177.584 0.036 0.000 1.396 137 A CA 0.497 52.552 52.037 0.030 0.000 1.257 137 A CB -0.941 18.073 19.000 0.022 0.000 0.752 137 A HN 0.461 nan 8.150 nan 0.000 0.549 138 A N 0.365 123.215 122.820 0.051 0.000 2.545 138 A HA 0.482 4.803 4.320 0.001 0.000 0.297 138 A C 1.204 178.817 177.584 0.049 0.000 1.340 138 A CA 0.328 52.401 52.037 0.061 0.000 1.016 138 A CB -0.489 18.574 19.000 0.105 0.000 1.122 138 A HN 1.330 nan 8.150 nan 0.000 0.537 139 A N 3.355 126.196 122.820 0.035 0.000 2.150 139 A HA 0.410 4.731 4.320 0.001 0.000 0.220 139 A C 1.335 178.936 177.584 0.029 0.000 1.356 139 A CA 0.453 52.506 52.037 0.027 0.000 1.145 139 A CB -1.294 17.717 19.000 0.019 0.000 0.826 139 A HN 2.153 nan 8.150 nan 0.000 0.524 140 A N 0.003 122.849 122.820 0.043 0.000 2.134 140 A HA 0.205 4.525 4.320 0.001 0.000 0.327 140 A C 1.296 178.900 177.584 0.033 0.000 1.194 140 A CA 0.720 52.787 52.037 0.050 0.000 1.405 140 A CB -1.386 17.657 19.000 0.071 0.000 0.704 140 A HN 1.627 nan 8.150 nan 0.000 0.342 141 A N 2.744 125.577 122.820 0.022 0.000 2.291 141 A HA 0.348 4.669 4.320 0.001 0.000 0.268 141 A C 1.998 179.589 177.584 0.012 0.000 1.579 141 A CA 0.754 52.798 52.037 0.012 0.000 0.854 141 A CB -0.846 18.157 19.000 0.004 0.000 1.370 141 A HN 1.249 nan 8.150 nan 0.000 0.576 142 S N -0.774 114.929 115.700 0.004 0.000 2.353 142 S HA -0.049 4.422 4.470 0.001 0.000 0.222 142 S C 0.947 175.548 174.600 0.002 0.000 1.035 142 S CA 1.285 59.487 58.200 0.002 0.000 1.025 142 S CB -0.364 62.833 63.200 -0.005 0.000 0.902 142 S HN 0.540 nan 8.310 nan 0.000 0.440 143 M N 0.501 120.095 119.600 -0.010 0.000 2.762 143 M HA 0.624 5.104 4.480 0.001 0.000 0.306 143 M C -0.834 175.448 176.300 -0.030 0.000 1.223 143 M CA -0.574 54.710 55.300 -0.026 0.000 0.896 143 M CB 1.823 34.394 32.600 -0.050 0.000 1.684 143 M HN 0.070 nan 8.290 nan 0.000 0.491 144 V N 0.882 120.757 119.914 -0.064 0.000 2.612 144 V HA 0.388 4.509 4.120 0.001 0.000 0.301 144 V C -0.856 175.113 176.094 -0.208 0.000 1.059 144 V CA -0.217 62.027 62.300 -0.094 0.000 0.886 144 V CB 2.152 33.960 31.823 -0.024 0.000 1.007 144 V HN 0.932 nan 8.190 nan 0.000 0.426 145 T N 8.652 123.092 114.554 -0.191 0.000 2.749 145 T HA 0.588 4.938 4.350 0.001 0.000 0.295 145 T C -0.150 174.376 174.700 -0.289 0.000 0.936 145 T CA 0.127 62.088 62.100 -0.232 0.000 1.060 145 T CB 0.212 68.996 68.868 -0.140 0.000 0.904 145 T HN 0.518 nan 8.240 nan 0.000 0.500 146 L N 2.036 123.016 121.223 -0.405 0.000 2.271 146 L HA 0.994 5.334 4.340 0.001 0.000 0.265 146 L C 0.717 177.439 176.870 -0.247 0.000 1.013 146 L CA -1.127 53.496 54.840 -0.362 0.000 0.820 146 L CB 1.827 43.554 42.059 -0.553 0.000 1.352 146 L HN 0.737 nan 8.230 nan 0.000 0.443 147 G N -1.023 107.775 108.800 -0.003 0.000 2.645 147 G HA2 0.592 4.553 3.960 0.001 0.000 0.292 147 G HA3 0.592 4.553 3.960 0.001 0.000 0.292 147 G C -1.791 173.386 174.900 0.463 0.000 1.415 147 G CA -0.447 44.811 45.100 0.264 0.000 0.785 147 G HN 0.935 nan 8.290 nan 0.000 0.483 148 c N -0.892 117.988 118.600 0.466 0.000 2.698 148 c HA 0.828 5.399 4.570 0.001 0.000 0.309 148 c C -0.544 173.656 174.090 0.184 0.000 1.186 148 c CA -1.121 55.350 56.329 0.237 0.000 1.474 148 c CB 0.496 43.041 42.510 0.059 0.000 2.020 148 c HN 0.955 nan 8.230 nan 0.000 0.474 149 L N 3.636 124.962 121.223 0.172 0.000 2.292 149 L HA 0.745 5.086 4.340 0.001 0.000 0.284 149 L C -0.413 176.539 176.870 0.136 0.000 1.065 149 L CA 0.075 55.021 54.840 0.176 0.000 0.806 149 L CB 1.305 43.496 42.059 0.220 0.000 1.175 149 L HN 0.732 nan 8.230 nan 0.000 0.431 150 V N 5.764 125.760 119.914 0.136 0.000 2.304 150 V HA 0.444 4.565 4.120 0.001 0.000 0.278 150 V C -0.140 176.071 176.094 0.195 0.000 1.018 150 V CA -0.666 61.707 62.300 0.121 0.000 0.814 150 V CB 0.803 32.699 31.823 0.122 0.000 1.021 150 V HN 0.755 nan 8.190 nan 0.000 0.440 151 K N 3.047 123.525 120.400 0.130 0.000 2.316 151 K HA 0.645 4.965 4.320 0.001 0.000 0.251 151 K C 0.669 177.309 176.600 0.066 0.000 0.934 151 K CA 0.050 56.408 56.287 0.118 0.000 0.802 151 K CB 1.810 34.433 32.500 0.205 0.000 1.171 151 K HN 0.929 nan 8.250 nan 0.000 0.426 152 G N 3.626 112.412 108.800 -0.024 0.000 2.333 152 G HA2 -0.273 3.687 3.960 0.001 0.000 0.296 152 G HA3 -0.273 3.687 3.960 0.001 0.000 0.296 152 G C -0.721 174.174 174.900 -0.009 0.000 1.059 152 G CA 1.014 46.088 45.100 -0.044 0.000 1.050 152 G HN 0.630 nan 8.290 nan 0.000 0.508 153 Y N -1.857 118.455 120.300 0.021 0.000 2.602 153 Y HA 0.899 5.450 4.550 0.001 0.000 0.330 153 Y C -0.316 175.711 175.900 0.212 0.000 1.114 153 Y CA -3.192 54.869 58.100 -0.065 0.000 1.182 153 Y CB 1.446 39.664 38.460 -0.404 0.000 1.305 153 Y HN 0.548 nan 8.280 nan 0.000 0.502 154 F N 2.082 122.182 119.950 0.249 0.000 2.690 154 F HA 0.569 5.097 4.527 0.001 0.000 0.311 154 F C -3.112 172.937 175.800 0.414 0.000 1.111 154 F CA -1.815 56.409 58.000 0.374 0.000 1.003 154 F CB 2.069 41.170 39.000 0.170 0.000 1.283 154 F HN 0.478 nan 8.300 nan 0.000 0.442 155 P HA 0.246 nan 4.420 nan 0.000 0.301 155 P C -1.023 176.296 177.300 0.031 0.000 1.309 155 P CA -0.258 62.569 63.100 -0.455 0.000 0.782 155 P CB 1.043 32.364 31.700 -0.632 0.000 1.282 156 E N 0.274 120.339 120.200 -0.226 0.000 2.418 156 E HA 0.149 4.500 4.350 0.001 0.000 0.261 156 E C -1.779 174.747 176.600 -0.123 0.000 1.070 156 E CA -0.546 55.740 56.400 -0.190 0.000 0.931 156 E CB -0.349 29.110 29.700 -0.402 0.000 0.954 156 E HN 0.433 nan 8.360 nan 0.000 0.439 157 P HA 0.363 nan 4.420 nan 0.000 0.310 157 P C -0.912 176.294 177.300 -0.157 0.000 1.292 157 P CA -0.602 62.427 63.100 -0.119 0.000 0.861 157 P CB 1.168 32.807 31.700 -0.101 0.000 1.337 158 V N -4.207 115.580 119.914 -0.211 0.000 3.113 158 V HA 0.947 5.068 4.120 0.001 0.000 0.316 158 V C -0.582 175.432 176.094 -0.134 0.000 1.125 158 V CA -0.752 61.410 62.300 -0.230 0.000 1.026 158 V CB 1.266 32.830 31.823 -0.433 0.000 1.080 158 V HN 0.822 nan 8.190 nan 0.000 0.444 159 T N -0.387 114.097 114.554 -0.117 0.000 2.881 159 T HA 0.716 5.066 4.350 0.001 0.000 0.291 159 T C -0.942 173.697 174.700 -0.100 0.000 0.990 159 T CA -0.521 61.529 62.100 -0.084 0.000 0.976 159 T CB 1.085 69.912 68.868 -0.067 0.000 0.970 159 T HN 0.961 nan 8.240 nan 0.000 0.438 160 V N 4.969 124.830 119.914 -0.089 0.000 2.334 160 V HA 0.643 4.764 4.120 0.001 0.000 0.281 160 V C 0.822 176.841 176.094 -0.125 0.000 1.016 160 V CA -0.521 61.686 62.300 -0.155 0.000 0.832 160 V CB 1.038 32.776 31.823 -0.140 0.000 0.999 160 V HN 1.188 nan 8.190 nan 0.000 0.439 161 T N 0.816 115.274 114.554 -0.161 0.000 2.949 161 T HA 0.718 5.068 4.350 0.001 0.000 0.287 161 T C -1.083 173.523 174.700 -0.158 0.000 1.034 161 T CA -0.680 61.392 62.100 -0.046 0.000 1.018 161 T CB 1.760 70.623 68.868 -0.008 0.000 1.135 161 T HN 0.401 nan 8.240 nan 0.000 0.532 162 W N 0.426 121.720 121.300 -0.009 0.000 2.632 162 W HA 0.541 5.201 4.660 0.000 0.000 0.328 162 W C -0.152 176.365 176.519 -0.003 0.000 1.044 162 W CA -0.503 56.837 57.345 -0.008 0.000 1.225 162 W CB 0.745 30.194 29.460 -0.018 0.000 1.396 162 W HN 0.763 nan 8.180 nan 0.000 0.499 163 N N 2.044 120.873 118.700 0.214 0.000 2.669 163 N HA -0.239 4.502 4.740 0.001 0.000 0.266 163 N C 0.370 175.927 175.510 0.079 0.000 1.024 163 N CA 1.548 54.676 53.050 0.130 0.000 0.766 163 N CB -1.472 37.098 38.487 0.138 0.000 0.898 163 N HN 0.593 nan 8.380 nan 0.000 0.548 164 S N -2.548 113.177 115.700 0.042 0.000 3.225 164 S HA -0.245 4.226 4.470 0.001 0.000 0.308 164 S C 1.499 176.119 174.600 0.032 0.000 1.270 164 S CA 2.163 60.377 58.200 0.023 0.000 1.011 164 S CB -1.425 61.788 63.200 0.021 0.000 1.138 164 S HN 1.672 nan 8.310 nan 0.000 0.661 165 G N -0.232 108.604 108.800 0.059 0.000 2.213 165 G HA2 -0.338 3.623 3.960 0.001 0.000 0.236 165 G HA3 -0.338 3.623 3.960 0.001 0.000 0.236 165 G C 1.004 175.940 174.900 0.060 0.000 0.991 165 G CA 0.969 46.107 45.100 0.063 0.000 0.629 165 G HN 1.680 nan 8.290 nan 0.000 0.517 166 S N -0.796 114.937 115.700 0.056 0.000 2.440 166 S HA 0.123 4.594 4.470 0.001 0.000 0.240 166 S C 1.029 175.657 174.600 0.047 0.000 1.014 166 S CA 1.484 59.711 58.200 0.046 0.000 0.980 166 S CB 0.026 63.253 63.200 0.045 0.000 0.775 166 S HN 0.868 nan 8.310 nan 0.000 0.499 167 L N 1.289 122.555 121.223 0.071 0.000 2.272 167 L HA 0.719 5.060 4.340 0.001 0.000 0.284 167 L C 0.557 177.459 176.870 0.054 0.000 1.045 167 L CA -0.072 54.800 54.840 0.053 0.000 0.842 167 L CB 0.683 42.782 42.059 0.066 0.000 1.224 167 L HN 0.223 nan 8.230 nan 0.000 0.430 168 A N 3.727 126.559 122.820 0.020 0.000 2.182 168 A HA 0.649 4.970 4.320 0.001 0.000 0.222 168 A C 0.966 178.541 177.584 -0.015 0.000 1.904 168 A CA 0.471 52.518 52.037 0.018 0.000 0.808 168 A CB -0.813 18.196 19.000 0.014 0.000 1.404 168 A HN 0.633 nan 8.150 nan 0.000 0.587 169 A N -0.340 122.464 122.820 -0.027 0.000 2.573 169 A HA 0.407 4.727 4.320 0.001 0.000 0.250 169 A C 1.326 178.855 177.584 -0.092 0.000 1.049 169 A CA 1.044 53.052 52.037 -0.048 0.000 0.767 169 A CB -1.203 17.773 19.000 -0.040 0.000 0.965 169 A HN 2.427 nan 8.150 nan 0.000 0.514 170 G N 0.998 109.721 108.800 -0.128 0.000 2.135 170 G HA2 0.007 3.968 3.960 0.001 0.000 0.183 170 G HA3 0.007 3.968 3.960 0.001 0.000 0.183 170 G C -0.168 174.551 174.900 -0.302 0.000 1.004 170 G CA -0.104 44.864 45.100 -0.219 0.000 0.677 170 G HN 1.528 nan 8.290 nan 0.000 0.512 171 V N 1.204 120.989 119.914 -0.216 0.000 2.409 171 V HA 0.573 4.694 4.120 0.001 0.000 0.291 171 V C 0.090 176.157 176.094 -0.046 0.000 1.020 171 V CA -0.764 61.439 62.300 -0.161 0.000 0.848 171 V CB 1.422 33.248 31.823 0.004 0.000 0.990 171 V HN 0.415 nan 8.190 nan 0.000 0.430 172 H N 1.967 120.976 119.070 -0.103 0.000 2.529 172 H HA 0.684 5.241 4.556 0.001 0.000 0.348 172 H C -0.595 174.614 175.328 -0.198 0.000 1.152 172 H CA -0.699 55.204 56.048 -0.242 0.000 1.202 172 H CB 2.130 31.621 29.762 -0.452 0.000 1.562 172 H HN 0.582 nan 8.280 nan 0.000 0.515 173 T N 3.540 117.997 114.554 -0.162 0.000 2.949 173 T HA 0.235 4.585 4.350 0.001 0.000 0.300 173 T C -0.686 173.931 174.700 -0.138 0.000 0.988 173 T CA -0.722 61.367 62.100 -0.017 0.000 0.993 173 T CB 0.323 69.227 68.868 0.060 0.000 0.984 173 T HN 0.244 nan 8.240 nan 0.000 0.442 174 F N 3.010 123.018 119.950 0.096 0.000 2.371 174 F HA 0.466 4.994 4.527 0.001 0.000 0.329 174 F C -1.754 174.083 175.800 0.061 0.000 1.107 174 F CA -2.390 55.648 58.000 0.063 0.000 1.137 174 F CB 0.202 39.243 39.000 0.068 0.000 1.214 174 F HN 0.295 nan 8.300 nan 0.000 0.536 175 P HA 0.137 nan 4.420 nan 0.000 0.269 175 P C -0.950 176.449 177.300 0.165 0.000 1.209 175 P CA -0.288 62.894 63.100 0.137 0.000 0.776 175 P CB 0.478 32.243 31.700 0.108 0.000 0.876 176 A N 2.391 125.298 122.820 0.145 0.000 2.407 176 A HA 0.465 4.786 4.320 0.001 0.000 0.248 176 A C -0.043 177.666 177.584 0.209 0.000 1.082 176 A CA -0.241 51.910 52.037 0.189 0.000 0.785 176 A CB -0.072 19.037 19.000 0.182 0.000 1.020 176 A HN 0.428 nan 8.150 nan 0.000 0.489 177 V N 0.918 120.952 119.914 0.199 0.000 2.495 177 V HA 0.566 4.686 4.120 0.001 0.000 0.298 177 V C -0.304 175.859 176.094 0.115 0.000 1.031 177 V CA -1.008 61.388 62.300 0.160 0.000 0.871 177 V CB 1.147 33.020 31.823 0.084 0.000 0.988 177 V HN 0.789 nan 8.190 nan 0.000 0.432 178 L N 4.029 125.284 121.223 0.053 0.000 2.407 178 L HA 0.382 4.722 4.340 0.001 0.000 0.282 178 L C 0.544 177.329 176.870 -0.143 0.000 1.110 178 L CA 0.590 55.299 54.840 -0.218 0.000 0.863 178 L CB 0.428 42.328 42.059 -0.265 0.000 1.207 178 L HN 0.852 nan 8.230 nan 0.000 0.454 179 Q N 5.608 125.316 119.800 -0.153 0.000 3.150 179 Q HA 0.374 4.714 4.340 0.001 0.000 0.297 179 Q C -0.007 175.919 176.000 -0.122 0.000 1.382 179 Q CA 0.242 55.982 55.803 -0.104 0.000 1.059 179 Q CB -0.134 28.559 28.738 -0.075 0.000 1.559 179 Q HN 0.819 nan 8.270 nan 0.000 0.548 180 A N 1.468 124.214 122.820 -0.124 0.000 1.701 180 A HA -0.050 4.271 4.320 0.001 0.000 0.223 180 A C 1.028 178.502 177.584 -0.183 0.000 1.303 180 A CA 0.943 52.904 52.037 -0.128 0.000 0.689 180 A CB -1.704 17.239 19.000 -0.094 0.000 1.177 180 A HN 1.637 nan 8.150 nan 0.000 0.227 181 A N 0.194 122.869 122.820 -0.242 0.000 2.829 181 A HA -0.131 4.190 4.320 0.001 0.000 0.267 181 A C 0.384 177.696 177.584 -0.454 0.000 1.370 181 A CA 2.050 53.853 52.037 -0.389 0.000 0.900 181 A CB -2.094 16.688 19.000 -0.362 0.000 1.044 181 A HN 2.021 nan 8.150 nan 0.000 0.691 182 L N -2.583 118.445 121.223 -0.325 0.000 2.424 182 L HA 0.679 5.019 4.340 0.001 0.000 0.258 182 L C -0.463 176.203 176.870 -0.340 0.000 0.995 182 L CA -0.996 53.698 54.840 -0.243 0.000 0.821 182 L CB 1.920 43.881 42.059 -0.163 0.000 1.383 182 L HN 0.257 nan 8.230 nan 0.000 0.410 183 Y N 0.047 120.197 120.300 -0.250 0.000 2.360 183 Y HA 0.584 5.135 4.550 0.001 0.000 0.337 183 Y C 0.073 175.583 175.900 -0.650 0.000 1.039 183 Y CA -0.400 57.427 58.100 -0.455 0.000 1.109 183 Y CB 2.394 40.464 38.460 -0.650 0.000 1.201 183 Y HN 0.376 nan 8.280 nan 0.000 0.458 184 T N 5.153 119.653 114.554 -0.090 0.000 2.912 184 T HA 0.686 5.037 4.350 0.001 0.000 0.299 184 T C -1.507 173.279 174.700 0.143 0.000 1.052 184 T CA -0.642 61.459 62.100 0.003 0.000 0.996 184 T CB 1.248 70.126 68.868 0.017 0.000 1.070 184 T HN 0.472 nan 8.240 nan 0.000 0.465 185 L N 0.158 121.510 121.223 0.215 0.000 2.600 185 L HA 1.002 5.342 4.340 0.001 0.000 0.257 185 L C -0.604 176.389 176.870 0.206 0.000 1.048 185 L CA -0.954 54.017 54.840 0.219 0.000 0.869 185 L CB 1.414 43.631 42.059 0.263 0.000 1.482 185 L HN 0.624 nan 8.230 nan 0.000 0.408 186 S N -0.642 115.199 115.700 0.234 0.000 2.667 186 S HA 0.920 5.391 4.470 0.001 0.000 0.292 186 S C -0.616 174.256 174.600 0.453 0.000 1.126 186 S CA -0.617 57.736 58.200 0.255 0.000 0.881 186 S CB 1.552 64.826 63.200 0.123 0.000 1.132 186 S HN 1.032 nan 8.310 nan 0.000 0.492 187 S N 0.954 116.923 115.700 0.449 0.000 2.649 187 S HA 0.640 5.110 4.470 0.001 0.000 0.274 187 S C -1.012 173.918 174.600 0.551 0.000 1.176 187 S CA -0.549 57.962 58.200 0.518 0.000 0.988 187 S CB 0.909 64.374 63.200 0.442 0.000 1.071 187 S HN 1.158 nan 8.310 nan 0.000 0.478 188 S N 3.266 119.209 115.700 0.406 0.000 2.472 188 S HA 0.830 5.300 4.470 0.001 0.000 0.303 188 S C -0.722 173.722 174.600 -0.259 0.000 1.099 188 S CA -0.679 57.591 58.200 0.117 0.000 1.077 188 S CB 1.632 64.943 63.200 0.185 0.000 1.031 188 S HN 0.779 nan 8.310 nan 0.000 0.487 189 V N 2.549 122.105 119.914 -0.597 0.000 2.588 189 V HA 0.650 4.771 4.120 0.001 0.000 0.304 189 V C -0.629 175.133 176.094 -0.553 0.000 1.042 189 V CA -0.159 61.656 62.300 -0.809 0.000 0.877 189 V CB 2.185 33.082 31.823 -1.543 0.000 0.996 189 V HN 1.096 nan 8.190 nan 0.000 0.425 190 T N 6.297 120.601 114.554 -0.418 0.000 2.788 190 T HA 0.618 4.969 4.350 0.001 0.000 0.296 190 T C -0.591 173.962 174.700 -0.245 0.000 1.009 190 T CA -0.245 61.675 62.100 -0.301 0.000 0.949 190 T CB 0.843 69.570 68.868 -0.234 0.000 0.946 190 T HN 0.869 nan 8.240 nan 0.000 0.453 191 V N 3.334 123.115 119.914 -0.221 0.000 2.919 191 V HA 0.773 4.894 4.120 0.001 0.000 0.316 191 V C -2.852 173.197 176.094 -0.074 0.000 1.077 191 V CA -3.411 58.806 62.300 -0.138 0.000 0.977 191 V CB 1.361 33.107 31.823 -0.129 0.000 1.039 191 V HN 0.455 nan 8.190 nan 0.000 0.441 192 P HA 0.100 nan 4.420 nan 0.000 0.261 192 P C 0.946 178.274 177.300 0.046 0.000 1.183 192 P CA 0.583 63.685 63.100 0.003 0.000 0.761 192 P CB 0.837 32.542 31.700 0.009 0.000 0.785 193 S N 2.726 118.457 115.700 0.051 0.000 2.370 193 S HA -0.136 4.335 4.470 0.001 0.000 0.226 193 S C 1.225 175.886 174.600 0.101 0.000 1.033 193 S CA 1.706 59.966 58.200 0.099 0.000 1.011 193 S CB -0.712 62.532 63.200 0.073 0.000 0.852 193 S HN 0.596 nan 8.310 nan 0.000 0.457 194 S N 0.192 115.928 115.700 0.060 0.000 3.237 194 S HA 0.226 4.697 4.470 0.001 0.000 0.255 194 S C 0.607 175.239 174.600 0.054 0.000 1.127 194 S CA 0.323 58.550 58.200 0.045 0.000 1.254 194 S CB 0.031 63.247 63.200 0.027 0.000 1.022 194 S HN 0.284 nan 8.310 nan 0.000 0.477 195 S N -0.613 115.142 115.700 0.091 0.000 2.551 195 S HA 0.253 4.724 4.470 0.001 0.000 0.236 195 S C -1.119 173.605 174.600 0.207 0.000 0.915 195 S CA -0.647 57.617 58.200 0.107 0.000 1.525 195 S CB 0.101 63.352 63.200 0.084 0.000 1.256 195 S HN 0.779 nan 8.310 nan 0.000 0.641 196 W N 1.457 122.753 121.300 -0.008 0.000 3.571 196 W HA 0.447 5.108 4.660 0.001 0.000 0.294 196 W C -2.876 173.642 176.519 -0.002 0.000 1.257 196 W CA -1.074 56.270 57.345 -0.002 0.000 1.206 196 W CB 0.840 30.295 29.460 -0.008 0.000 1.325 196 W HN -0.163 nan 8.180 nan 0.000 0.546 197 P HA -0.150 nan 4.420 nan 0.000 0.231 197 P C 1.622 178.621 177.300 -0.501 0.000 1.158 197 P CA 1.956 64.279 63.100 -1.294 0.000 0.763 197 P CB -0.033 31.000 31.700 -1.112 0.000 0.805 198 S N -1.735 113.836 115.700 -0.214 0.000 2.512 198 S HA -0.185 4.286 4.470 0.001 0.000 0.253 198 S C 0.625 175.195 174.600 -0.050 0.000 0.984 198 S CA 0.882 59.024 58.200 -0.097 0.000 0.962 198 S CB -0.662 62.519 63.200 -0.032 0.000 0.747 198 S HN 0.303 nan 8.310 nan 0.000 0.525 199 E N -1.415 118.767 120.200 -0.030 0.000 2.429 199 E HA 0.321 4.672 4.350 0.001 0.000 0.280 199 E C -1.440 175.236 176.600 0.126 0.000 1.068 199 E CA -0.635 55.795 56.400 0.050 0.000 0.837 199 E CB 1.368 31.118 29.700 0.084 0.000 1.357 199 E HN 0.059 nan 8.360 nan 0.000 0.455 200 T N 1.091 115.722 114.554 0.129 0.000 2.853 200 T HA 0.296 4.647 4.350 0.001 0.000 0.298 200 T C -0.698 174.150 174.700 0.247 0.000 0.978 200 T CA 0.009 62.212 62.100 0.171 0.000 1.152 200 T CB 0.161 69.098 68.868 0.116 0.000 0.914 200 T HN 0.165 nan 8.240 nan 0.000 0.539 201 V N 4.726 124.838 119.914 0.330 0.000 2.419 201 V HA 0.393 4.513 4.120 0.001 0.000 0.287 201 V C 0.010 176.297 176.094 0.322 0.000 1.017 201 V CA -0.910 61.570 62.300 0.300 0.000 0.844 201 V CB 1.750 33.692 31.823 0.199 0.000 1.011 201 V HN 0.949 nan 8.190 nan 0.000 0.429 202 T N 3.095 117.817 114.554 0.281 0.000 2.829 202 T HA 0.444 4.794 4.350 0.001 0.000 0.280 202 T C -0.167 174.582 174.700 0.082 0.000 0.999 202 T CA -0.457 61.748 62.100 0.174 0.000 0.983 202 T CB 1.526 70.451 68.868 0.096 0.000 0.968 202 T HN 0.922 nan 8.240 nan 0.000 0.446 203 c N 3.421 121.897 118.600 -0.207 0.000 2.303 203 c HA 0.714 5.285 4.570 0.001 0.000 0.326 203 c C -0.341 173.476 174.090 -0.456 0.000 1.285 203 c CA -1.045 54.821 56.329 -0.771 0.000 1.675 203 c CB -1.082 40.480 42.510 -1.579 0.000 2.289 203 c HN 0.878 nan 8.230 nan 0.000 0.512 204 N N 3.859 122.313 118.700 -0.410 0.000 2.707 204 N HA 0.440 5.180 4.740 0.001 0.000 0.235 204 N C -0.499 174.873 175.510 -0.230 0.000 1.028 204 N CA -0.498 52.410 53.050 -0.236 0.000 0.906 204 N CB 1.237 39.640 38.487 -0.141 0.000 1.131 204 N HN 0.617 nan 8.380 nan 0.000 0.509 205 V N 0.515 120.299 119.914 -0.216 0.000 2.811 205 V HA 0.640 4.761 4.120 0.001 0.000 0.302 205 V C 0.535 176.556 176.094 -0.123 0.000 1.063 205 V CA -0.516 61.680 62.300 -0.173 0.000 1.088 205 V CB 0.836 32.563 31.823 -0.159 0.000 0.982 205 V HN 0.743 nan 8.190 nan 0.000 0.485 206 A N 2.956 125.710 122.820 -0.110 0.000 2.497 206 A HA 0.482 4.803 4.320 0.001 0.000 0.280 206 A C -0.705 176.837 177.584 -0.070 0.000 1.065 206 A CA -0.504 51.486 52.037 -0.079 0.000 0.781 206 A CB 0.699 19.651 19.000 -0.080 0.000 1.289 206 A HN 0.974 nan 8.150 nan 0.000 0.415 207 H N 6.335 125.311 119.070 -0.157 0.000 2.632 207 H HA 0.289 4.845 4.556 0.001 0.000 0.258 207 H C -2.026 173.236 175.328 -0.111 0.000 1.278 207 H CA -1.849 54.087 56.048 -0.186 0.000 1.352 207 H CB 1.460 31.094 29.762 -0.214 0.000 1.418 207 H HN 0.452 nan 8.280 nan 0.000 0.513 208 P HA -0.137 nan 4.420 nan 0.000 0.218 208 P C 1.392 178.498 177.300 -0.324 0.000 1.148 208 P CA 1.199 64.141 63.100 -0.264 0.000 0.822 208 P CB 0.190 31.782 31.700 -0.181 0.000 0.784 209 A N 0.840 123.336 122.820 -0.539 0.000 2.032 209 A HA -0.155 4.166 4.320 0.001 0.000 0.221 209 A C 2.169 179.621 177.584 -0.220 0.000 1.165 209 A CA 2.315 54.126 52.037 -0.376 0.000 0.645 209 A CB -1.177 17.615 19.000 -0.346 0.000 0.807 209 A HN 0.449 nan 8.150 nan 0.000 0.453 210 S N -3.140 112.413 115.700 -0.244 0.000 2.603 210 S HA 0.352 4.823 4.470 0.001 0.000 0.232 210 S C 0.403 174.996 174.600 -0.012 0.000 1.016 210 S CA 0.706 58.906 58.200 -0.000 0.000 0.976 210 S CB -0.184 63.127 63.200 0.186 0.000 0.921 210 S HN 0.697 nan 8.310 nan 0.000 0.516 211 S N 1.257 116.911 115.700 -0.077 0.000 3.667 211 S HA -0.102 4.368 4.470 0.001 0.000 0.405 211 S C -0.355 174.235 174.600 -0.017 0.000 0.913 211 S CA 0.867 59.037 58.200 -0.050 0.000 1.288 211 S CB -1.784 61.398 63.200 -0.030 0.000 0.905 211 S HN 0.810 nan 8.310 nan 0.000 0.550 212 T N 2.459 117.007 114.554 -0.009 0.000 2.928 212 T HA 0.473 4.823 4.350 0.001 0.000 0.296 212 T C -0.341 174.354 174.700 -0.008 0.000 1.000 212 T CA -0.846 61.261 62.100 0.012 0.000 0.989 212 T CB 1.667 70.570 68.868 0.057 0.000 1.005 212 T HN 0.252 nan 8.240 nan 0.000 0.442 213 K N 1.597 121.985 120.400 -0.021 0.000 2.203 213 K HA 0.826 5.146 4.320 0.001 0.000 0.251 213 K C -1.135 175.441 176.600 -0.040 0.000 0.944 213 K CA -0.854 55.410 56.287 -0.038 0.000 0.829 213 K CB 2.152 34.629 32.500 -0.039 0.000 1.125 213 K HN 0.272 nan 8.250 nan 0.000 0.430 214 V N 2.285 122.163 119.914 -0.061 0.000 2.668 214 V HA 0.192 4.313 4.120 0.001 0.000 0.304 214 V C -1.356 174.688 176.094 -0.083 0.000 1.071 214 V CA -0.883 61.378 62.300 -0.064 0.000 0.894 214 V CB 2.001 33.778 31.823 -0.076 0.000 1.008 214 V HN 0.770 nan 8.190 nan 0.000 0.425 215 D N 3.929 124.291 120.400 -0.064 0.000 2.472 215 D HA 0.289 4.930 4.640 0.001 0.000 0.234 215 D C -0.354 175.919 176.300 -0.045 0.000 1.088 215 D CA -0.560 53.400 54.000 -0.066 0.000 0.882 215 D CB 2.016 42.793 40.800 -0.039 0.000 1.037 215 D HN 0.259 nan 8.370 nan 0.000 0.520 216 K N 1.869 122.229 120.400 -0.068 0.000 2.248 216 K HA 0.146 4.467 4.320 0.001 0.000 0.281 216 K C -0.249 176.370 176.600 0.032 0.000 1.054 216 K CA -0.604 55.672 56.287 -0.018 0.000 0.903 216 K CB 0.916 33.401 32.500 -0.024 0.000 1.077 216 K HN 0.058 nan 8.250 nan 0.000 0.474 217 K N 5.869 126.315 120.400 0.076 0.000 2.276 217 K HA 0.190 4.511 4.320 0.001 0.000 0.285 217 K C -0.383 176.329 176.600 0.186 0.000 1.062 217 K CA -0.582 55.787 56.287 0.136 0.000 0.918 217 K CB 0.466 33.035 32.500 0.115 0.000 1.055 217 K HN 0.498 nan 8.250 nan 0.000 0.477 218 I N 6.324 127.056 120.570 0.271 0.000 2.436 218 I HA 0.045 4.215 4.170 0.001 0.000 0.289 218 I C 0.071 176.445 176.117 0.428 0.000 1.083 218 I CA -0.330 61.163 61.300 0.321 0.000 1.372 218 I CB 0.250 38.431 38.000 0.301 0.000 1.408 218 I HN 0.343 nan 8.210 nan 0.000 0.516 219 V N 6.232 126.339 119.914 0.322 0.000 2.487 219 V HA 0.585 4.706 4.120 0.001 0.000 0.298 219 V C -2.292 173.944 176.094 0.236 0.000 1.028 219 V CA -1.940 60.508 62.300 0.246 0.000 0.860 219 V CB 1.377 33.276 31.823 0.125 0.000 0.991 219 V HN 0.557 nan 8.190 nan 0.000 0.427 220 P HA 0.193 nan 4.420 nan 0.000 0.266 220 P C -0.234 177.115 177.300 0.081 0.000 1.195 220 P CA -0.112 63.065 63.100 0.127 0.000 0.768 220 P CB 0.554 32.170 31.700 -0.139 0.000 0.838 221 R N 1.325 121.883 120.500 0.097 0.000 2.623 221 R HA 0.383 4.724 4.340 0.001 0.000 0.271 221 R C 0.730 177.052 176.300 0.036 0.000 1.043 221 R CA -0.226 55.914 56.100 0.067 0.000 1.083 221 R CB 0.198 30.537 30.300 0.066 0.000 0.974 221 R HN 0.561 nan 8.270 nan 0.000 0.436 222 A N 0.000 122.838 122.820 0.030 0.000 2.254 222 A HA 0.000 4.321 4.320 0.001 0.000 0.244 222 A CA 0.000 52.047 52.037 0.017 0.000 0.836 222 A CB 0.000 19.011 19.000 0.018 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486