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 1otu_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 0.000 175.991 176.094 -0.172 0.000 1.182 2 V CA 0.000 62.194 62.300 -0.176 0.000 1.235 2 V CB 0.000 31.637 31.823 -0.310 0.000 1.184 3 R N 3.231 123.670 120.500 -0.102 0.000 2.494 3 R HA 0.778 5.118 4.340 0.001 0.000 0.305 3 R C -1.601 174.664 176.300 -0.057 0.000 0.959 3 R CA -0.967 55.092 56.100 -0.069 0.000 0.864 3 R CB 2.426 32.713 30.300 -0.022 0.000 1.159 3 R HN 0.602 nan 8.270 nan 0.000 0.446 4 L N 4.854 126.042 121.223 -0.058 0.000 2.324 4 L HA 0.344 4.685 4.340 0.001 0.000 0.274 4 L C -1.162 175.710 176.870 0.004 0.000 1.012 4 L CA -0.334 54.488 54.840 -0.030 0.000 0.859 4 L CB 1.383 43.411 42.059 -0.052 0.000 1.224 4 L HN 0.396 nan 8.230 nan 0.000 0.429 5 L N 5.789 127.015 121.223 0.005 0.000 2.295 5 L HA 0.474 4.815 4.340 0.001 0.000 0.281 5 L C -0.429 176.462 176.870 0.035 0.000 1.018 5 L CA -0.305 54.549 54.840 0.024 0.000 0.841 5 L CB 1.390 43.458 42.059 0.015 0.000 1.218 5 L HN 0.628 nan 8.230 nan 0.000 0.424 6 E N 3.461 123.708 120.200 0.078 0.000 2.156 6 E HA 0.388 4.739 4.350 0.001 0.000 0.279 6 E C -0.629 176.054 176.600 0.138 0.000 0.965 6 E CA -0.461 56.019 56.400 0.133 0.000 0.789 6 E CB 1.903 31.739 29.700 0.226 0.000 1.098 6 E HN 0.551 nan 8.360 nan 0.000 0.397 7 S N 2.122 117.901 115.700 0.131 0.000 2.589 7 S HA 0.752 5.223 4.470 0.001 0.000 0.272 7 S C 1.218 175.883 174.600 0.108 0.000 1.096 7 S CA 0.139 58.397 58.200 0.096 0.000 0.985 7 S CB 0.713 63.957 63.200 0.074 0.000 1.278 7 S HN 1.100 nan 8.310 nan 0.000 0.528 8 G N 0.111 108.953 108.800 0.071 0.000 2.640 8 G HA2 -0.152 3.809 3.960 0.001 0.000 0.226 8 G HA3 -0.152 3.809 3.960 0.001 0.000 0.226 8 G C 0.909 175.803 174.900 -0.009 0.000 1.222 8 G CA 0.471 45.599 45.100 0.046 0.000 0.729 8 G HN 1.583 nan 8.290 nan 0.000 0.516 9 G N 0.030 108.812 108.800 -0.031 0.000 2.939 9 G HA2 0.524 4.485 3.960 0.001 0.000 0.257 9 G HA3 0.524 4.485 3.960 0.001 0.000 0.257 9 G C 1.071 175.931 174.900 -0.066 0.000 1.259 9 G CA 1.951 46.998 45.100 -0.087 0.000 0.928 9 G HN 2.262 nan 8.290 nan 0.000 0.615 10 G N -1.804 106.946 108.800 -0.082 0.000 2.347 10 G HA2 0.397 4.357 3.960 0.001 0.000 0.224 10 G HA3 0.397 4.357 3.960 0.001 0.000 0.224 10 G C -1.535 173.339 174.900 -0.043 0.000 1.318 10 G CA -0.108 44.963 45.100 -0.049 0.000 1.016 10 G HN 1.389 nan 8.290 nan 0.000 0.469 11 L N 1.176 122.400 121.223 0.002 0.000 2.296 11 L HA 0.808 5.148 4.340 0.001 0.000 0.286 11 L C 0.128 177.018 176.870 0.032 0.000 1.023 11 L CA -0.794 54.069 54.840 0.038 0.000 0.812 11 L CB 1.400 43.526 42.059 0.112 0.000 1.223 11 L HN 1.389 nan 8.230 nan 0.000 0.421 12 V N 2.377 122.307 119.914 0.027 0.000 2.808 12 V HA 0.593 4.714 4.120 0.001 0.000 0.308 12 V C -0.853 175.256 176.094 0.025 0.000 1.099 12 V CA -0.896 61.411 62.300 0.012 0.000 0.920 12 V CB 1.508 33.318 31.823 -0.022 0.000 1.014 12 V HN 0.841 nan 8.190 nan 0.000 0.425 13 Q N 2.740 122.550 119.800 0.018 0.000 2.288 13 Q HA 0.582 4.922 4.340 0.001 0.000 0.254 13 Q C -2.636 173.364 176.000 0.001 0.000 0.932 13 Q CA -1.841 53.971 55.803 0.015 0.000 0.902 13 Q CB 0.488 29.231 28.738 0.009 0.000 1.203 13 Q HN 0.555 nan 8.270 nan 0.000 0.415 14 P HA -0.157 nan 4.420 nan 0.000 0.266 14 P C 0.616 177.905 177.300 -0.018 0.000 1.162 14 P CA 1.929 65.025 63.100 -0.007 0.000 0.758 14 P CB 0.153 31.851 31.700 -0.004 0.000 0.774 15 G N 1.313 110.096 108.800 -0.027 0.000 2.153 15 G HA2 -0.147 3.814 3.960 0.001 0.000 0.252 15 G HA3 -0.147 3.814 3.960 0.001 0.000 0.252 15 G C 0.597 175.475 174.900 -0.037 0.000 0.994 15 G CA -0.059 45.020 45.100 -0.035 0.000 0.698 15 G HN 0.905 nan 8.290 nan 0.000 0.521 16 G N -1.250 107.528 108.800 -0.036 0.000 2.568 16 G HA2 0.722 4.683 3.960 0.001 0.000 0.293 16 G HA3 0.722 4.683 3.960 0.001 0.000 0.293 16 G C -0.324 174.546 174.900 -0.050 0.000 1.347 16 G CA 0.307 45.385 45.100 -0.037 0.000 1.039 16 G HN 0.942 nan 8.290 nan 0.000 0.523 17 S N -0.561 115.110 115.700 -0.048 0.000 2.575 17 S HA 0.557 5.028 4.470 0.001 0.000 0.278 17 S C -0.765 173.803 174.600 -0.054 0.000 1.139 17 S CA -0.532 57.635 58.200 -0.056 0.000 0.954 17 S CB 1.244 64.414 63.200 -0.051 0.000 1.054 17 S HN 0.837 nan 8.310 nan 0.000 0.483 18 L N 0.378 121.560 121.223 -0.068 0.000 2.436 18 L HA 0.700 5.041 4.340 0.001 0.000 0.268 18 L C -0.802 176.028 176.870 -0.068 0.000 0.974 18 L CA -0.829 53.969 54.840 -0.069 0.000 0.826 18 L CB 1.747 43.749 42.059 -0.095 0.000 1.291 18 L HN 0.474 nan 8.230 nan 0.000 0.406 19 K N 4.492 124.872 120.400 -0.034 0.000 2.231 19 K HA 0.465 4.786 4.320 0.001 0.000 0.275 19 K C -0.730 175.900 176.600 0.050 0.000 1.105 19 K CA -0.529 55.760 56.287 0.003 0.000 0.931 19 K CB 0.563 33.065 32.500 0.003 0.000 1.296 19 K HN 0.696 nan 8.250 nan 0.000 0.446 20 L N 2.490 123.712 121.223 -0.003 0.000 2.416 20 L HA 0.127 4.468 4.340 0.001 0.000 0.272 20 L C 0.272 177.323 176.870 0.302 0.000 1.161 20 L CA 0.048 54.916 54.840 0.045 0.000 0.845 20 L CB 1.297 43.243 42.059 -0.188 0.000 1.119 20 L HN 0.559 nan 8.230 nan 0.000 0.464 21 S N 1.342 117.242 115.700 0.334 0.000 2.621 21 S HA 0.518 4.988 4.470 0.001 0.000 0.302 21 S C -0.797 173.965 174.600 0.270 0.000 1.093 21 S CA -0.594 57.795 58.200 0.315 0.000 1.017 21 S CB 2.055 65.392 63.200 0.229 0.000 1.077 21 S HN 0.754 nan 8.310 nan 0.000 0.517 22 c N 2.710 121.347 118.600 0.062 0.000 2.781 22 c HA 0.765 5.336 4.570 0.001 0.000 0.348 22 c C -0.152 173.850 174.090 -0.145 0.000 1.051 22 c CA -0.561 55.745 56.329 -0.039 0.000 1.347 22 c CB -1.096 41.281 42.510 -0.222 0.000 1.846 22 c HN 0.958 nan 8.230 nan 0.000 0.473 23 A N 4.505 127.266 122.820 -0.097 0.000 2.320 23 A HA 0.813 5.134 4.320 0.001 0.000 0.287 23 A C 0.408 177.938 177.584 -0.089 0.000 1.181 23 A CA 0.349 52.308 52.037 -0.129 0.000 0.831 23 A CB 0.614 19.570 19.000 -0.074 0.000 1.102 23 A HN 1.952 nan 8.150 nan 0.000 0.513 24 A N 2.248 124.988 122.820 -0.132 0.000 2.306 24 A HA 0.892 5.213 4.320 0.001 0.000 0.330 24 A C 0.165 177.804 177.584 0.092 0.000 1.146 24 A CA 0.116 52.191 52.037 0.063 0.000 0.827 24 A CB 0.806 19.927 19.000 0.201 0.000 1.178 24 A HN 2.181 nan 8.150 nan 0.000 0.490 25 S N -0.874 114.969 115.700 0.238 0.000 2.556 25 S HA 0.620 5.091 4.470 0.001 0.000 0.280 25 S C 0.068 174.818 174.600 0.251 0.000 1.141 25 S CA 0.134 58.444 58.200 0.184 0.000 0.883 25 S CB 0.876 64.119 63.200 0.071 0.000 1.103 25 S HN 2.665 nan 8.310 nan 0.000 0.453 26 G N 0.688 109.635 108.800 0.245 0.000 2.134 26 G HA2 0.178 4.139 3.960 0.001 0.000 0.209 26 G HA3 0.178 4.139 3.960 0.001 0.000 0.209 26 G C -0.291 174.824 174.900 0.357 0.000 0.993 26 G CA 0.493 45.714 45.100 0.201 0.000 0.669 26 G HN 2.172 nan 8.290 nan 0.000 0.519 27 F N -1.848 118.131 119.950 0.047 0.000 2.944 27 F HA 0.654 5.181 4.527 0.000 0.000 0.324 27 F C -1.359 174.531 175.800 0.150 0.000 1.151 27 F CA -2.220 55.837 58.000 0.095 0.000 0.883 27 F CB 0.400 39.450 39.000 0.083 0.000 1.341 27 F HN 0.009 nan 8.300 nan 0.000 0.456 28 D N 1.270 121.669 120.400 -0.002 0.000 2.336 28 D HA 0.157 4.798 4.640 0.001 0.000 0.249 28 D C 0.636 176.757 176.300 -0.298 0.000 1.213 28 D CA 0.030 53.967 54.000 -0.104 0.000 0.870 28 D CB 0.303 41.121 40.800 0.031 0.000 1.076 28 D HN 0.535 nan 8.370 nan 0.000 0.483 29 Y N 3.184 123.186 120.300 -0.496 0.000 2.165 29 Y HA -0.158 4.393 4.550 0.001 0.000 0.286 29 Y C 1.126 176.960 175.900 -0.110 0.000 1.155 29 Y CA 0.915 58.748 58.100 -0.444 0.000 1.164 29 Y CB -0.426 37.865 38.460 -0.281 0.000 0.978 29 Y HN 0.300 nan 8.280 nan 0.000 0.513 30 S N 0.426 116.071 115.700 -0.091 0.000 2.650 30 S HA 0.023 4.494 4.470 0.001 0.000 0.251 30 S C 0.819 175.380 174.600 -0.065 0.000 1.325 30 S CA 0.092 58.231 58.200 -0.102 0.000 0.967 30 S CB 0.271 63.446 63.200 -0.041 0.000 1.000 30 S HN 0.358 nan 8.310 nan 0.000 0.584 31 R N -1.933 118.532 120.500 -0.059 0.000 4.021 31 R HA -0.216 4.125 4.340 0.001 0.000 0.392 31 R C -0.947 175.306 176.300 -0.078 0.000 1.156 31 R CA 1.534 57.591 56.100 -0.071 0.000 1.328 31 R CB -2.127 28.083 30.300 -0.149 0.000 1.863 31 R HN 0.701 nan 8.270 nan 0.000 0.569 32 Y N -0.980 119.353 120.300 0.056 0.000 2.341 32 Y HA 0.284 4.834 4.550 0.001 0.000 0.338 32 Y C 0.172 176.139 175.900 0.111 0.000 0.965 32 Y CA -1.158 57.035 58.100 0.155 0.000 1.108 32 Y CB 1.145 39.660 38.460 0.090 0.000 1.180 32 Y HN -0.101 nan 8.280 nan 0.000 0.458 33 W N 5.681 127.176 121.300 0.326 0.000 2.358 33 W HA 0.357 5.017 4.660 0.001 0.000 0.307 33 W C -0.708 175.900 176.519 0.148 0.000 1.203 33 W CA -0.696 56.752 57.345 0.172 0.000 1.279 33 W CB 0.517 30.084 29.460 0.178 0.000 1.264 33 W HN 0.212 nan 8.180 nan 0.000 0.474 34 M N 3.449 123.149 119.600 0.166 0.000 2.318 34 M HA 0.405 4.886 4.480 0.001 0.000 0.347 34 M C 0.403 176.788 176.300 0.143 0.000 1.175 34 M CA -0.435 54.930 55.300 0.109 0.000 1.075 34 M CB 1.134 33.746 32.600 0.020 0.000 1.614 34 M HN 0.462 nan 8.290 nan 0.000 0.456 35 S N 1.249 117.020 115.700 0.117 0.000 2.720 35 S HA 0.828 5.298 4.470 0.001 0.000 0.287 35 S C -1.979 172.656 174.600 0.057 0.000 1.168 35 S CA -0.808 57.543 58.200 0.251 0.000 0.832 35 S CB 1.723 65.283 63.200 0.600 0.000 1.166 35 S HN 0.678 nan 8.310 nan 0.000 0.493 36 W N -0.224 121.144 121.300 0.113 0.000 2.936 36 W HA 0.752 5.413 4.660 0.002 0.000 0.338 36 W C -1.309 175.157 176.519 -0.088 0.000 1.121 36 W CA -0.600 56.753 57.345 0.013 0.000 1.209 36 W CB 2.291 31.717 29.460 -0.057 0.000 1.420 36 W HN 0.619 nan 8.180 nan 0.000 0.516 37 V N 2.801 122.861 119.914 0.243 0.000 2.808 37 V HA 0.574 4.695 4.120 0.001 0.000 0.308 37 V C -0.564 175.611 176.094 0.134 0.000 1.099 37 V CA -1.336 61.025 62.300 0.101 0.000 0.920 37 V CB 2.045 33.889 31.823 0.035 0.000 1.014 37 V HN 0.577 nan 8.190 nan 0.000 0.425 38 R N 3.192 123.624 120.500 -0.113 0.000 2.637 38 R HA 0.780 5.121 4.340 0.001 0.000 0.291 38 R C -0.965 175.285 176.300 -0.083 0.000 0.963 38 R CA -0.803 55.120 56.100 -0.295 0.000 0.901 38 R CB 2.379 32.101 30.300 -0.963 0.000 1.160 38 R HN 0.701 nan 8.270 nan 0.000 0.457 39 Q N 2.549 122.317 119.800 -0.054 0.000 2.341 39 Q HA 0.469 4.810 4.340 0.001 0.000 0.268 39 Q C -1.254 174.743 176.000 -0.004 0.000 1.013 39 Q CA -0.653 55.164 55.803 0.024 0.000 0.798 39 Q CB 2.002 30.810 28.738 0.117 0.000 1.253 39 Q HN 0.827 nan 8.270 nan 0.000 0.457 40 A N 5.505 128.334 122.820 0.016 0.000 2.366 40 A HA 0.456 4.776 4.320 0.001 0.000 0.272 40 A C -2.297 175.305 177.584 0.029 0.000 1.135 40 A CA -1.395 50.661 52.037 0.032 0.000 0.804 40 A CB 0.007 19.032 19.000 0.041 0.000 1.064 40 A HN 0.626 nan 8.150 nan 0.000 0.499 41 P HA 0.055 nan 4.420 nan 0.000 0.255 41 P C 1.235 178.550 177.300 0.025 0.000 1.151 41 P CA 2.372 65.484 63.100 0.020 0.000 0.767 41 P CB 0.264 31.979 31.700 0.026 0.000 0.736 42 G N 2.778 111.590 108.800 0.019 0.000 2.498 42 G HA2 -0.260 3.700 3.960 0.001 0.000 0.229 42 G HA3 -0.260 3.700 3.960 0.001 0.000 0.229 42 G C 0.548 175.461 174.900 0.022 0.000 1.156 42 G CA 0.009 45.121 45.100 0.020 0.000 0.680 42 G HN 0.482 nan 8.290 nan 0.000 0.512 43 K N 1.479 121.896 120.400 0.027 0.000 2.332 43 K HA 0.510 4.831 4.320 0.001 0.000 0.246 43 K C 1.387 178.006 176.600 0.031 0.000 1.066 43 K CA 0.313 56.618 56.287 0.030 0.000 0.898 43 K CB -0.407 32.114 32.500 0.036 0.000 1.192 43 K HN 0.480 nan 8.250 nan 0.000 0.509 44 G N -0.249 108.573 108.800 0.037 0.000 2.574 44 G HA2 0.463 4.423 3.960 0.001 0.000 0.248 44 G HA3 0.463 4.423 3.960 0.001 0.000 0.248 44 G C -0.720 174.215 174.900 0.059 0.000 1.422 44 G CA -0.518 44.607 45.100 0.042 0.000 1.051 44 G HN 0.226 nan 8.290 nan 0.000 0.560 45 L N -1.043 120.226 121.223 0.077 0.000 2.334 45 L HA 0.647 4.988 4.340 0.001 0.000 0.275 45 L C -0.129 176.802 176.870 0.103 0.000 1.036 45 L CA -0.620 54.287 54.840 0.113 0.000 0.807 45 L CB 1.504 43.666 42.059 0.173 0.000 1.231 45 L HN 0.365 nan 8.230 nan 0.000 0.438 46 K N 1.121 121.571 120.400 0.084 0.000 2.565 46 K HA 0.260 4.581 4.320 0.001 0.000 0.249 46 K C -1.681 174.962 176.600 0.073 0.000 0.958 46 K CA -0.523 55.814 56.287 0.084 0.000 0.806 46 K CB 1.819 34.342 32.500 0.038 0.000 1.194 46 K HN 0.563 nan 8.250 nan 0.000 0.434 47 W N 5.768 127.053 121.300 -0.025 0.000 2.251 47 W HA 0.047 4.707 4.660 0.001 0.000 0.327 47 W C 0.019 176.508 176.519 -0.051 0.000 1.361 47 W CA -0.164 57.163 57.345 -0.031 0.000 1.234 47 W CB 0.359 29.865 29.460 0.076 0.000 1.212 47 W HN 0.551 nan 8.180 nan 0.000 0.557 48 I N 4.445 124.472 120.570 -0.906 0.000 2.956 48 I HA 0.324 4.495 4.170 0.001 0.000 0.233 48 I C 1.347 176.497 176.117 -1.613 0.000 1.054 48 I CA 1.187 61.841 61.300 -1.076 0.000 1.456 48 I CB -1.366 36.105 38.000 -0.883 0.000 1.297 48 I HN 0.541 nan 8.210 nan 0.000 0.448 49 G N 0.323 108.341 108.800 -1.303 0.000 2.866 49 G HA2 0.618 4.578 3.960 0.001 0.000 0.289 49 G HA3 0.618 4.578 3.960 0.001 0.000 0.289 49 G C -1.550 173.363 174.900 0.022 0.000 1.396 49 G CA -0.277 44.238 45.100 -0.974 0.000 0.848 49 G HN 0.348 nan 8.290 nan 0.000 0.515 50 E N -1.431 118.917 120.200 0.246 0.000 2.354 50 E HA 0.540 4.891 4.350 0.001 0.000 0.283 50 E C -1.861 174.829 176.600 0.151 0.000 0.938 50 E CA -0.864 55.776 56.400 0.401 0.000 0.777 50 E CB 2.523 32.590 29.700 0.613 0.000 1.222 50 E HN 0.590 nan 8.360 nan 0.000 0.423 51 I N 3.898 124.498 120.570 0.050 0.000 2.476 51 I HA 0.243 4.414 4.170 0.001 0.000 0.281 51 I C -0.353 175.488 176.117 -0.459 0.000 1.040 51 I CA -0.761 60.445 61.300 -0.156 0.000 1.094 51 I CB 0.860 38.824 38.000 -0.060 0.000 1.219 51 I HN 0.776 nan 8.210 nan 0.000 0.450 52 N N 8.010 126.060 118.700 -1.083 0.000 2.207 52 N HA 0.024 4.765 4.740 0.001 0.000 0.220 52 N C -2.146 172.864 175.510 -0.834 0.000 1.303 52 N CA -0.383 51.564 53.050 -1.839 0.000 0.875 52 N CB 0.041 37.288 38.487 -2.068 0.000 1.094 52 N HN 0.311 nan 8.380 nan 0.000 0.435 53 P HA -0.214 nan 4.420 nan 0.000 0.206 53 P C 1.298 178.457 177.300 -0.236 0.000 1.142 53 P CA 2.456 65.350 63.100 -0.344 0.000 0.946 53 P CB -0.250 31.321 31.700 -0.215 0.000 0.777 54 V N -3.084 116.717 119.914 -0.189 0.000 3.488 54 V HA -0.065 4.055 4.120 0.001 0.000 0.273 54 V C 0.624 176.651 176.094 -0.113 0.000 1.209 54 V CA 0.851 63.083 62.300 -0.113 0.000 1.179 54 V CB -2.188 29.588 31.823 -0.079 0.000 0.842 54 V HN 0.386 nan 8.190 nan 0.000 0.515 55 S N -0.420 115.175 115.700 -0.175 0.000 3.473 55 S HA -0.266 4.205 4.470 0.001 0.000 0.339 55 S C 1.011 175.550 174.600 -0.101 0.000 1.148 55 S CA 1.083 59.202 58.200 -0.135 0.000 0.969 55 S CB -2.849 60.325 63.200 -0.044 0.000 0.936 55 S HN 1.856 nan 8.310 nan 0.000 0.530 56 S N -1.189 114.435 115.700 -0.126 0.000 2.671 56 S HA 0.448 4.918 4.470 0.001 0.000 0.220 56 S C 0.331 174.891 174.600 -0.066 0.000 0.951 56 S CA 0.268 58.425 58.200 -0.070 0.000 0.932 56 S CB 0.123 63.290 63.200 -0.055 0.000 0.777 56 S HN 0.716 nan 8.310 nan 0.000 0.508 57 T N 1.844 116.327 114.554 -0.119 0.000 3.097 57 T HA 0.589 4.940 4.350 0.001 0.000 0.332 57 T C -1.187 173.463 174.700 -0.083 0.000 1.269 57 T CA -0.561 61.497 62.100 -0.070 0.000 1.076 57 T CB 1.492 70.330 68.868 -0.050 0.000 1.209 57 T HN 0.287 nan 8.240 nan 0.000 0.474 58 I N 3.390 123.975 120.570 0.026 0.000 2.651 58 I HA 0.351 4.522 4.170 0.001 0.000 0.287 58 I C -1.326 174.843 176.117 0.086 0.000 1.244 58 I CA -0.936 60.371 61.300 0.012 0.000 1.061 58 I CB 2.002 40.036 38.000 0.056 0.000 1.286 58 I HN 0.488 nan 8.210 nan 0.000 0.434 59 N N 5.075 123.801 118.700 0.044 0.000 2.328 59 N HA 0.696 5.437 4.740 0.001 0.000 0.299 59 N C -1.429 174.066 175.510 -0.025 0.000 1.179 59 N CA -0.664 52.518 53.050 0.220 0.000 0.793 59 N CB 2.132 40.835 38.487 0.361 0.000 1.366 59 N HN 0.330 nan 8.380 nan 0.000 0.493 60 Y N -1.019 119.353 120.300 0.120 0.000 2.669 60 Y HA 0.428 4.979 4.550 0.001 0.000 0.335 60 Y C 0.851 176.727 175.900 -0.040 0.000 1.116 60 Y CA -0.892 57.100 58.100 -0.180 0.000 1.081 60 Y CB 0.521 38.953 38.460 -0.046 0.000 1.297 60 Y HN 0.407 nan 8.280 nan 0.000 0.484 61 T N -1.092 113.457 114.554 -0.008 0.000 2.754 61 T HA 0.296 4.647 4.350 0.001 0.000 0.286 61 T C -2.620 172.198 174.700 0.198 0.000 0.997 61 T CA -1.737 60.475 62.100 0.186 0.000 0.982 61 T CB 0.104 69.044 68.868 0.121 0.000 1.027 61 T HN 0.227 nan 8.240 nan 0.000 0.529 62 P HA 0.268 nan 4.420 nan 0.000 0.267 62 P C -0.724 176.653 177.300 0.128 0.000 1.328 62 P CA 0.070 63.253 63.100 0.138 0.000 0.990 62 P CB -0.132 31.638 31.700 0.117 0.000 1.168 63 S N 3.029 118.802 115.700 0.122 0.000 2.537 63 S HA 0.469 4.940 4.470 0.001 0.000 0.270 63 S C -0.269 174.343 174.600 0.020 0.000 1.142 63 S CA -0.932 57.327 58.200 0.098 0.000 0.870 63 S CB 0.771 64.114 63.200 0.239 0.000 1.112 63 S HN 0.046 nan 8.310 nan 0.000 0.466 64 L N 2.631 123.833 121.223 -0.035 0.000 2.367 64 L HA 0.160 4.501 4.340 0.001 0.000 0.215 64 L C 1.785 178.592 176.870 -0.104 0.000 1.197 64 L CA -0.951 53.853 54.840 -0.059 0.000 0.836 64 L CB -0.188 41.834 42.059 -0.062 0.000 1.242 64 L HN 0.768 nan 8.230 nan 0.000 0.553 65 K N 0.934 121.276 120.400 -0.097 0.000 2.125 65 K HA -0.249 4.072 4.320 0.001 0.000 0.232 65 K C 0.664 177.162 176.600 -0.171 0.000 0.868 65 K CA 2.101 58.321 56.287 -0.113 0.000 1.003 65 K CB -0.886 31.562 32.500 -0.087 0.000 0.615 65 K HN 0.622 nan 8.250 nan 0.000 0.685 66 D N -0.130 120.168 120.400 -0.169 0.000 2.788 66 D HA 0.076 4.717 4.640 0.001 0.000 0.289 66 D C 0.948 177.105 176.300 -0.238 0.000 1.340 66 D CA -0.252 53.631 54.000 -0.196 0.000 0.831 66 D CB 0.676 41.398 40.800 -0.128 0.000 1.103 66 D HN 0.091 nan 8.370 nan 0.000 0.476 67 K N 0.407 120.605 120.400 -0.336 0.000 2.089 67 K HA -0.100 4.221 4.320 0.001 0.000 0.210 67 K C -0.287 175.921 176.600 -0.654 0.000 1.048 67 K CA 1.231 57.184 56.287 -0.556 0.000 0.926 67 K CB -0.156 31.875 32.500 -0.782 0.000 0.714 67 K HN 0.159 nan 8.250 nan 0.000 0.448 68 F N -0.590 119.287 119.950 -0.122 0.000 2.492 68 F HA 0.498 5.026 4.527 0.001 0.000 0.327 68 F C 0.019 175.792 175.800 -0.045 0.000 1.079 68 F CA -1.130 56.846 58.000 -0.041 0.000 0.967 68 F CB 1.601 40.661 39.000 0.101 0.000 1.169 68 F HN -0.306 nan 8.300 nan 0.000 0.472 69 I N 4.168 124.940 120.570 0.337 0.000 2.714 69 I HA 0.243 4.413 4.170 0.001 0.000 0.274 69 I C -0.913 175.407 176.117 0.339 0.000 1.261 69 I CA -0.105 61.376 61.300 0.300 0.000 1.008 69 I CB 0.750 38.826 38.000 0.126 0.000 1.289 69 I HN 0.445 nan 8.210 nan 0.000 0.529 70 I N 3.732 124.567 120.570 0.443 0.000 2.529 70 I HA 0.292 4.463 4.170 0.001 0.000 0.284 70 I C 0.744 177.021 176.117 0.267 0.000 1.082 70 I CA 0.396 61.871 61.300 0.293 0.000 1.406 70 I CB 1.247 39.343 38.000 0.160 0.000 1.405 70 I HN 0.579 nan 8.210 nan 0.000 0.548 71 S N 6.429 122.321 115.700 0.319 0.000 2.705 71 S HA 0.801 5.272 4.470 0.001 0.000 0.280 71 S C -0.941 173.869 174.600 0.350 0.000 1.174 71 S CA -1.033 57.333 58.200 0.277 0.000 0.823 71 S CB 2.743 66.087 63.200 0.240 0.000 1.162 71 S HN 0.818 nan 8.310 nan 0.000 0.487 72 R N 0.430 121.112 120.500 0.303 0.000 2.594 72 R HA 0.483 4.824 4.340 0.001 0.000 0.265 72 R C -2.584 173.882 176.300 0.276 0.000 1.070 72 R CA -0.403 55.879 56.100 0.303 0.000 0.909 72 R CB 1.403 31.850 30.300 0.245 0.000 1.243 72 R HN 0.710 nan 8.270 nan 0.000 0.455 73 D N 2.041 122.604 120.400 0.272 0.000 2.458 73 D HA 0.261 4.901 4.640 0.001 0.000 0.258 73 D C -0.067 176.325 176.300 0.154 0.000 1.134 73 D CA -0.551 53.575 54.000 0.212 0.000 0.915 73 D CB 0.855 41.813 40.800 0.264 0.000 1.028 73 D HN 0.488 nan 8.370 nan 0.000 0.508 74 N N 2.290 121.104 118.700 0.191 0.000 2.513 74 N HA -0.133 4.607 4.740 0.001 0.000 0.187 74 N C 1.497 177.074 175.510 0.111 0.000 1.056 74 N CA 0.819 54.009 53.050 0.234 0.000 0.907 74 N CB 0.037 38.628 38.487 0.174 0.000 0.954 74 N HN 0.539 nan 8.380 nan 0.000 0.445 75 A N 0.214 123.079 122.820 0.076 0.000 2.119 75 A HA -0.001 4.319 4.320 0.001 0.000 0.217 75 A C 1.657 179.251 177.584 0.016 0.000 1.153 75 A CA 1.048 53.111 52.037 0.044 0.000 0.692 75 A CB 0.086 19.115 19.000 0.049 0.000 0.799 75 A HN 0.172 nan 8.150 nan 0.000 0.458 76 K N -0.647 119.749 120.400 -0.007 0.000 2.536 76 K HA 0.162 4.483 4.320 0.001 0.000 0.203 76 K C -0.850 175.632 176.600 -0.198 0.000 1.063 76 K CA 0.093 56.346 56.287 -0.057 0.000 1.063 76 K CB 0.576 33.074 32.500 -0.004 0.000 0.843 76 K HN 0.220 nan 8.250 nan 0.000 0.521 77 D N 1.331 121.561 120.400 -0.284 0.000 2.733 77 D HA -0.166 4.475 4.640 0.001 0.000 0.232 77 D C -0.833 174.809 176.300 -1.097 0.000 1.161 77 D CA 1.389 54.898 54.000 -0.819 0.000 0.653 77 D CB -0.964 39.531 40.800 -0.508 0.000 1.052 77 D HN 0.110 nan 8.370 nan 0.000 0.424 78 T N 0.001 114.140 114.554 -0.692 0.000 2.841 78 T HA 0.573 4.924 4.350 0.001 0.000 0.283 78 T C -0.251 174.171 174.700 -0.463 0.000 1.000 78 T CA -0.803 60.949 62.100 -0.580 0.000 0.977 78 T CB 1.974 70.529 68.868 -0.521 0.000 0.979 78 T HN 0.110 nan 8.240 nan 0.000 0.446 79 L N 3.601 124.620 121.223 -0.340 0.000 2.325 79 L HA 0.659 4.999 4.340 0.001 0.000 0.279 79 L C -1.571 175.258 176.870 -0.069 0.000 1.054 79 L CA -0.436 54.355 54.840 -0.082 0.000 0.804 79 L CB 0.374 42.384 42.059 -0.081 0.000 1.200 79 L HN 0.646 nan 8.230 nan 0.000 0.436 80 Y N 4.370 124.935 120.300 0.443 0.000 2.598 80 Y HA 0.757 5.308 4.550 0.001 0.000 0.340 80 Y C -0.898 175.296 175.900 0.489 0.000 1.038 80 Y CA -0.990 57.382 58.100 0.453 0.000 1.100 80 Y CB 2.055 40.658 38.460 0.239 0.000 1.281 80 Y HN 0.568 nan 8.280 nan 0.000 0.488 81 L N 1.799 123.228 121.223 0.344 0.000 2.614 81 L HA 0.407 4.748 4.340 0.001 0.000 0.264 81 L C -1.766 175.081 176.870 -0.038 0.000 0.940 81 L CA -0.412 54.376 54.840 -0.087 0.000 0.903 81 L CB 2.005 43.468 42.059 -0.993 0.000 1.306 81 L HN 0.660 nan 8.230 nan 0.000 0.410 82 Q N 5.921 125.745 119.800 0.040 0.000 2.333 82 Q HA 0.688 5.029 4.340 0.001 0.000 0.265 82 Q C -1.160 174.861 176.000 0.036 0.000 0.989 82 Q CA -0.459 55.356 55.803 0.020 0.000 0.842 82 Q CB 2.487 31.239 28.738 0.022 0.000 1.262 82 Q HN 0.597 nan 8.270 nan 0.000 0.451 83 I N 1.479 122.041 120.570 -0.014 0.000 2.404 83 I HA 0.428 4.599 4.170 0.001 0.000 0.293 83 I C 0.070 176.129 176.117 -0.096 0.000 0.992 83 I CA -0.679 60.594 61.300 -0.045 0.000 1.149 83 I CB 1.713 39.703 38.000 -0.018 0.000 1.315 83 I HN 0.521 nan 8.210 nan 0.000 0.446 84 S N 3.764 119.378 115.700 -0.143 0.000 2.607 84 S HA 0.533 5.004 4.470 0.001 0.000 0.303 84 S C -0.303 174.216 174.600 -0.135 0.000 1.086 84 S CA -0.948 57.181 58.200 -0.118 0.000 0.995 84 S CB 1.695 64.832 63.200 -0.106 0.000 1.084 84 S HN 0.669 nan 8.310 nan 0.000 0.507 85 K N 0.356 120.697 120.400 -0.098 0.000 3.490 85 K HA -0.134 4.186 4.320 0.001 0.000 0.273 85 K C 0.261 176.804 176.600 -0.095 0.000 0.916 85 K CA 0.609 56.843 56.287 -0.088 0.000 0.718 85 K CB -2.057 30.387 32.500 -0.093 0.000 1.477 85 K HN 0.907 nan 8.250 nan 0.000 0.452 86 V N -0.862 119.004 119.914 -0.079 0.000 2.924 86 V HA 0.491 4.611 4.120 0.001 0.000 0.305 86 V C 0.540 176.612 176.094 -0.038 0.000 1.073 86 V CA -0.269 61.992 62.300 -0.065 0.000 1.098 86 V CB 1.255 33.046 31.823 -0.053 0.000 1.000 86 V HN 0.555 nan 8.190 nan 0.000 0.484 87 R N 1.850 122.338 120.500 -0.020 0.000 2.799 87 R HA 0.550 4.891 4.340 0.001 0.000 0.270 87 R C 1.106 177.419 176.300 0.022 0.000 1.010 87 R CA -0.082 56.016 56.100 -0.003 0.000 0.916 87 R CB 1.318 31.613 30.300 -0.010 0.000 1.228 87 R HN 0.850 nan 8.270 nan 0.000 0.469 88 S N 0.207 115.924 115.700 0.028 0.000 2.413 88 S HA -0.265 4.205 4.470 0.001 0.000 0.237 88 S C 1.005 175.639 174.600 0.057 0.000 1.044 88 S CA 1.936 60.163 58.200 0.044 0.000 1.024 88 S CB -0.445 62.779 63.200 0.040 0.000 0.829 88 S HN 0.751 nan 8.310 nan 0.000 0.475 89 E N 1.394 121.627 120.200 0.054 0.000 2.338 89 E HA 0.002 4.353 4.350 0.001 0.000 0.197 89 E C 0.996 177.659 176.600 0.106 0.000 1.007 89 E CA 1.041 57.483 56.400 0.069 0.000 0.849 89 E CB -0.286 29.449 29.700 0.058 0.000 0.774 89 E HN 0.629 nan 8.360 nan 0.000 0.506 90 D N -0.560 119.909 120.400 0.115 0.000 2.339 90 D HA 0.007 4.648 4.640 0.001 0.000 0.217 90 D C -0.324 176.102 176.300 0.211 0.000 1.050 90 D CA 0.370 54.487 54.000 0.195 0.000 0.856 90 D CB 0.242 41.127 40.800 0.142 0.000 0.922 90 D HN -0.067 nan 8.370 nan 0.000 0.518 91 T N 1.238 115.874 114.554 0.137 0.000 2.739 91 T HA 0.640 4.990 4.350 0.001 0.000 0.298 91 T C 0.046 174.832 174.700 0.144 0.000 0.929 91 T CA -0.203 61.966 62.100 0.114 0.000 1.014 91 T CB 0.764 69.677 68.868 0.076 0.000 0.914 91 T HN 0.113 nan 8.240 nan 0.000 0.509 92 A N 3.311 126.260 122.820 0.214 0.000 2.467 92 A HA 0.690 5.010 4.320 0.001 0.000 0.301 92 A C -1.923 175.787 177.584 0.210 0.000 1.126 92 A CA -0.844 51.293 52.037 0.168 0.000 0.632 92 A CB 0.609 19.678 19.000 0.114 0.000 1.331 92 A HN 0.595 nan 8.150 nan 0.000 0.482 93 L N 0.784 122.036 121.223 0.049 0.000 2.276 93 L HA 0.604 4.945 4.340 0.001 0.000 0.286 93 L C -1.368 175.444 176.870 -0.098 0.000 1.061 93 L CA -0.057 54.734 54.840 -0.083 0.000 0.807 93 L CB -0.078 41.796 42.059 -0.309 0.000 1.177 93 L HN 0.517 nan 8.230 nan 0.000 0.429 94 Y N 5.431 125.595 120.300 -0.227 0.000 2.369 94 Y HA 0.408 4.958 4.550 0.001 0.000 0.337 94 Y C -0.798 175.180 175.900 0.130 0.000 0.961 94 Y CA -0.630 57.451 58.100 -0.032 0.000 1.186 94 Y CB 0.820 39.282 38.460 0.004 0.000 1.139 94 Y HN 0.483 nan 8.280 nan 0.000 0.494 95 Y N 1.939 122.499 120.300 0.433 0.000 2.387 95 Y HA 0.468 5.019 4.550 0.001 0.000 0.330 95 Y C 0.217 176.318 175.900 0.334 0.000 1.133 95 Y CA -1.642 56.699 58.100 0.401 0.000 1.152 95 Y CB 1.111 39.846 38.460 0.459 0.000 1.215 95 Y HN 0.586 nan 8.280 nan 0.000 0.466 96 c N 0.985 119.680 118.600 0.159 0.000 2.281 96 c HA 0.974 5.545 4.570 0.001 0.000 0.323 96 c C 0.223 174.232 174.090 -0.134 0.000 1.270 96 c CA -0.851 55.241 56.329 -0.394 0.000 1.559 96 c CB -0.673 41.219 42.510 -1.029 0.000 2.239 96 c HN 0.985 nan 8.230 nan 0.000 0.488 97 A N 4.237 126.984 122.820 -0.121 0.000 2.269 97 A HA 0.902 5.222 4.320 0.001 0.000 0.327 97 A C -0.127 177.439 177.584 -0.030 0.000 1.112 97 A CA -0.749 51.223 52.037 -0.109 0.000 0.865 97 A CB 0.869 19.695 19.000 -0.290 0.000 1.227 97 A HN 1.003 nan 8.150 nan 0.000 0.498 98 R N 0.884 121.369 120.500 -0.025 0.000 2.514 98 R HA 0.599 4.940 4.340 0.001 0.000 0.301 98 R C -1.744 174.631 176.300 0.126 0.000 0.962 98 R CA -0.417 55.694 56.100 0.018 0.000 0.882 98 R CB 0.714 30.902 30.300 -0.187 0.000 1.143 98 R HN 0.702 nan 8.270 nan 0.000 0.452 99 L N 4.635 126.037 121.223 0.297 0.000 2.309 99 L HA 0.522 4.863 4.340 0.001 0.000 0.282 99 L C -0.764 176.357 176.870 0.420 0.000 1.036 99 L CA -0.647 54.400 54.840 0.345 0.000 0.806 99 L CB 1.281 43.586 42.059 0.410 0.000 1.220 99 L HN 0.673 nan 8.230 nan 0.000 0.429 100 Y N 2.405 122.651 120.300 -0.089 0.000 2.967 100 Y HA 0.594 5.146 4.550 0.002 0.000 0.311 100 Y C -1.318 173.744 175.900 -1.397 0.000 1.555 100 Y CA -0.846 56.885 58.100 -0.616 0.000 1.084 100 Y CB 1.871 40.163 38.460 -0.281 0.000 1.508 100 Y HN 0.452 nan 8.280 nan 0.000 0.457 101 Y N -1.508 117.790 120.300 -1.671 0.000 2.713 101 Y HA 0.713 5.264 4.550 0.002 0.000 0.335 101 Y C -0.206 175.246 175.900 -0.746 0.000 1.222 101 Y CA -0.743 56.420 58.100 -1.562 0.000 1.061 101 Y CB 0.823 38.266 38.460 -1.695 0.000 1.314 101 Y HN 0.642 nan 8.280 nan 0.000 0.453 102 G N -0.083 108.511 108.800 -0.343 0.000 2.601 102 G HA2 0.051 4.011 3.960 0.001 0.000 0.214 102 G HA3 0.051 4.011 3.960 0.001 0.000 0.214 102 G C 0.035 174.936 174.900 0.002 0.000 2.067 102 G CA -0.088 44.911 45.100 -0.169 0.000 0.774 102 G HN 0.618 nan 8.290 nan 0.000 0.729 103 Y N 1.218 121.512 120.300 -0.010 0.000 2.497 103 Y HA 0.211 4.762 4.550 0.001 0.000 0.292 103 Y C 2.288 178.180 175.900 -0.012 0.000 1.137 103 Y CA 0.668 58.744 58.100 -0.040 0.000 1.285 103 Y CB 0.139 38.513 38.460 -0.144 0.000 0.991 103 Y HN 0.525 nan 8.280 nan 0.000 0.556 104 G N -2.898 106.013 108.800 0.186 0.000 2.738 104 G HA2 -0.201 3.760 3.960 0.001 0.000 0.195 104 G HA3 -0.201 3.760 3.960 0.001 0.000 0.195 104 G C -0.227 174.856 174.900 0.305 0.000 1.001 104 G CA -0.614 44.541 45.100 0.091 0.000 0.759 104 G HN 0.086 nan 8.290 nan 0.000 0.494 105 Y N 1.961 122.286 120.300 0.042 0.000 2.667 105 Y HA 0.475 5.026 4.550 0.001 0.000 0.340 105 Y C 0.710 176.638 175.900 0.047 0.000 1.303 105 Y CA -2.133 56.008 58.100 0.067 0.000 1.769 105 Y CB -1.298 37.195 38.460 0.054 0.000 1.804 105 Y HN 0.223 nan 8.280 nan 0.000 0.451 106 W N 2.106 123.304 121.300 -0.170 0.000 2.807 106 W HA -0.110 4.551 4.660 0.002 0.000 0.305 106 W C 0.241 176.588 176.519 -0.286 0.000 0.908 106 W CA 0.226 57.370 57.345 -0.335 0.000 1.136 106 W CB -0.584 28.599 29.460 -0.462 0.000 1.103 106 W HN 0.412 nan 8.180 nan 0.000 0.527 107 Y N -0.530 119.720 120.300 -0.084 0.000 2.634 107 Y HA 0.709 5.260 4.550 0.001 0.000 0.340 107 Y C -1.007 174.682 175.900 -0.352 0.000 1.058 107 Y CA -3.823 54.174 58.100 -0.171 0.000 1.081 107 Y CB 0.194 38.640 38.460 -0.022 0.000 1.295 107 Y HN 0.188 nan 8.280 nan 0.000 0.487 108 F N 2.206 122.296 119.950 0.234 0.000 2.377 108 F HA 0.241 4.768 4.527 0.001 0.000 0.360 108 F C 1.139 176.908 175.800 -0.050 0.000 1.147 108 F CA -0.237 57.702 58.000 -0.103 0.000 1.170 108 F CB 0.461 39.081 39.000 -0.634 0.000 1.339 108 F HN 0.728 nan 8.300 nan 0.000 0.552 109 D N 2.289 122.813 120.400 0.207 0.000 2.106 109 D HA -0.121 4.520 4.640 0.001 0.000 0.194 109 D C 0.077 176.394 176.300 0.028 0.000 0.988 109 D CA 1.532 55.603 54.000 0.118 0.000 0.845 109 D CB 0.297 41.253 40.800 0.260 0.000 0.990 109 D HN 0.110 nan 8.370 nan 0.000 0.448 110 V N 1.049 120.955 119.914 -0.013 0.000 2.325 110 V HA 0.270 4.390 4.120 0.001 0.000 0.280 110 V C -0.957 175.171 176.094 0.058 0.000 1.016 110 V CA -0.786 61.509 62.300 -0.007 0.000 0.818 110 V CB 0.695 32.413 31.823 -0.174 0.000 1.019 110 V HN 0.187 nan 8.190 nan 0.000 0.434 111 W N 3.018 124.263 121.300 -0.092 0.000 2.238 111 W HA 0.591 5.251 4.660 0.001 0.000 0.321 111 W C 1.191 177.648 176.519 -0.104 0.000 1.293 111 W CA 0.378 57.658 57.345 -0.109 0.000 1.204 111 W CB 0.510 29.829 29.460 -0.235 0.000 1.167 111 W HN 0.713 nan 8.180 nan 0.000 0.553 112 G N 1.067 109.991 108.800 0.207 0.000 2.525 112 G HA2 0.353 4.314 3.960 0.001 0.000 0.276 112 G HA3 0.353 4.314 3.960 0.001 0.000 0.276 112 G C 0.880 175.896 174.900 0.193 0.000 1.388 112 G CA -0.024 45.160 45.100 0.139 0.000 1.050 112 G HN 0.665 nan 8.290 nan 0.000 0.520 113 A N -1.155 121.766 122.820 0.168 0.000 1.821 113 A HA 0.525 4.846 4.320 0.001 0.000 0.215 113 A C 1.378 179.154 177.584 0.320 0.000 1.216 113 A CA 2.174 54.314 52.037 0.172 0.000 0.615 113 A CB -0.916 18.144 19.000 0.100 0.000 0.862 113 A HN 2.353 nan 8.150 nan 0.000 0.450 114 G N -4.065 104.883 108.800 0.247 0.000 2.339 114 G HA2 0.506 4.467 3.960 0.001 0.000 0.302 114 G HA3 0.506 4.467 3.960 0.001 0.000 0.302 114 G C -0.834 174.109 174.900 0.073 0.000 1.425 114 G CA 0.313 45.489 45.100 0.126 0.000 0.899 114 G HN 1.125 nan 8.290 nan 0.000 0.619 115 T N -0.660 113.909 114.554 0.025 0.000 3.159 115 T HA 0.672 5.022 4.350 0.001 0.000 0.343 115 T C -0.809 173.882 174.700 -0.016 0.000 1.364 115 T CA 0.120 62.236 62.100 0.027 0.000 1.102 115 T CB 1.618 70.539 68.868 0.088 0.000 1.263 115 T HN 0.922 nan 8.240 nan 0.000 0.477 116 T N 3.265 117.786 114.554 -0.055 0.000 2.823 116 T HA 0.672 5.022 4.350 0.001 0.000 0.279 116 T C -0.648 173.988 174.700 -0.106 0.000 0.998 116 T CA -0.580 61.479 62.100 -0.069 0.000 0.994 116 T CB 1.478 70.294 68.868 -0.086 0.000 0.960 116 T HN 0.490 nan 8.240 nan 0.000 0.448 117 V N 3.820 123.661 119.914 -0.122 0.000 2.407 117 V HA 0.516 4.637 4.120 0.001 0.000 0.291 117 V C 0.141 176.190 176.094 -0.075 0.000 1.018 117 V CA -0.898 61.305 62.300 -0.162 0.000 0.842 117 V CB 1.657 33.265 31.823 -0.359 0.000 0.996 117 V HN 1.114 nan 8.190 nan 0.000 0.426 118 T N 2.103 116.620 114.554 -0.061 0.000 2.779 118 T HA 0.689 5.039 4.350 0.001 0.000 0.280 118 T C -0.530 174.185 174.700 0.024 0.000 0.987 118 T CA -0.710 61.379 62.100 -0.018 0.000 0.966 118 T CB 1.464 70.281 68.868 -0.086 0.000 0.933 118 T HN 0.263 nan 8.240 nan 0.000 0.442 119 V N 2.856 122.799 119.914 0.049 0.000 2.364 119 V HA 0.768 4.889 4.120 0.001 0.000 0.272 119 V C 0.380 176.530 176.094 0.094 0.000 1.036 119 V CA -0.392 61.940 62.300 0.053 0.000 0.880 119 V CB 0.375 32.220 31.823 0.036 0.000 0.991 119 V HN 1.150 nan 8.190 nan 0.000 0.460 120 S N 2.933 118.697 115.700 0.107 0.000 2.611 120 S HA 0.325 4.796 4.470 0.001 0.000 0.270 120 S C 0.433 175.080 174.600 0.078 0.000 1.131 120 S CA -0.021 58.249 58.200 0.117 0.000 0.826 120 S CB 1.914 65.262 63.200 0.246 0.000 1.095 120 S HN 0.593 nan 8.310 nan 0.000 0.461 121 S N 1.390 117.104 115.700 0.023 0.000 2.575 121 S HA 0.393 4.864 4.470 0.001 0.000 0.215 121 S C 1.200 175.784 174.600 -0.027 0.000 0.966 121 S CA 0.294 58.492 58.200 -0.003 0.000 0.911 121 S CB -0.271 62.915 63.200 -0.023 0.000 0.780 121 S HN 0.990 nan 8.310 nan 0.000 0.514 122 A N 2.373 125.158 122.820 -0.059 0.000 2.208 122 A HA 0.193 4.513 4.320 0.001 0.000 0.334 122 A C 0.459 178.023 177.584 -0.033 0.000 1.292 122 A CA 0.521 52.462 52.037 -0.159 0.000 0.991 122 A CB 0.090 18.795 19.000 -0.492 0.000 1.129 122 A HN 0.393 nan 8.150 nan 0.000 0.525 123 K N -0.644 119.740 120.400 -0.027 0.000 2.427 123 K HA 0.422 4.742 4.320 0.001 0.000 0.252 123 K C -1.002 175.680 176.600 0.138 0.000 0.931 123 K CA -0.298 56.014 56.287 0.041 0.000 0.793 123 K CB 1.889 34.385 32.500 -0.006 0.000 1.211 123 K HN 0.714 nan 8.250 nan 0.000 0.426 124 T N 0.200 114.839 114.554 0.142 0.000 2.765 124 T HA 0.067 4.418 4.350 0.001 0.000 0.284 124 T C 0.063 174.816 174.700 0.089 0.000 0.946 124 T CA -0.262 61.940 62.100 0.169 0.000 1.185 124 T CB -0.131 68.813 68.868 0.126 0.000 0.887 124 T HN 0.329 nan 8.240 nan 0.000 0.532 125 T N 7.411 122.028 114.554 0.105 0.000 2.788 125 T HA 0.412 4.763 4.350 0.001 0.000 0.296 125 T C -2.222 172.400 174.700 -0.131 0.000 1.009 125 T CA -1.293 60.816 62.100 0.016 0.000 0.949 125 T CB 1.258 70.164 68.868 0.064 0.000 0.946 125 T HN 0.473 nan 8.240 nan 0.000 0.453 126 P HA 0.217 nan 4.420 nan 0.000 0.270 126 P C -2.788 174.450 177.300 -0.104 0.000 1.227 126 P CA -1.221 61.729 63.100 -0.250 0.000 0.788 126 P CB -0.064 31.563 31.700 -0.121 0.000 0.926 127 P HA 0.258 nan 4.420 nan 0.000 0.289 127 P C -0.864 176.393 177.300 -0.072 0.000 1.293 127 P CA -0.682 62.431 63.100 0.022 0.000 0.897 127 P CB 1.390 33.080 31.700 -0.017 0.000 1.166 128 S N 0.103 115.723 115.700 -0.132 0.000 2.451 128 S HA 0.447 4.918 4.470 0.001 0.000 0.301 128 S C -0.282 173.980 174.600 -0.564 0.000 1.116 128 S CA -0.530 57.481 58.200 -0.315 0.000 1.093 128 S CB 0.573 63.577 63.200 -0.328 0.000 1.017 128 S HN 0.174 nan 8.310 nan 0.000 0.482 129 V N 5.004 124.639 119.914 -0.466 0.000 2.384 129 V HA 0.467 4.587 4.120 0.001 0.000 0.287 129 V C -1.440 174.511 176.094 -0.238 0.000 1.020 129 V CA -0.726 61.355 62.300 -0.364 0.000 0.850 129 V CB 0.501 32.219 31.823 -0.175 0.000 0.987 129 V HN 0.753 nan 8.190 nan 0.000 0.436 130 Y N 5.806 126.122 120.300 0.027 0.000 2.341 130 Y HA 0.529 5.080 4.550 0.001 0.000 0.338 130 Y C -2.252 173.675 175.900 0.046 0.000 0.965 130 Y CA -3.709 54.412 58.100 0.036 0.000 1.108 130 Y CB 1.785 40.268 38.460 0.039 0.000 1.180 130 Y HN 0.421 nan 8.280 nan 0.000 0.458 131 P HA 0.159 nan 4.420 nan 0.000 0.276 131 P C -0.631 176.752 177.300 0.138 0.000 1.243 131 P CA 0.041 63.238 63.100 0.161 0.000 0.768 131 P CB 1.177 32.966 31.700 0.149 0.000 0.856 132 L N 3.238 124.533 121.223 0.121 0.000 2.475 132 L HA 0.423 4.764 4.340 0.001 0.000 0.253 132 L C 0.912 177.785 176.870 0.005 0.000 1.137 132 L CA -0.600 54.283 54.840 0.072 0.000 1.058 132 L CB 0.390 42.495 42.059 0.077 0.000 1.382 132 L HN 0.364 nan 8.230 nan 0.000 0.416 133 A N 3.221 126.052 122.820 0.019 0.000 2.316 133 A HA 0.738 5.058 4.320 0.001 0.000 0.284 133 A C -2.289 175.295 177.584 0.001 0.000 1.115 133 A CA -1.314 50.714 52.037 -0.016 0.000 0.812 133 A CB 0.152 19.233 19.000 0.136 0.000 1.064 133 A HN 0.306 nan 8.150 nan 0.000 0.489 134 P HA 0.249 nan 4.420 nan 0.000 0.269 134 P C 0.746 178.090 177.300 0.073 0.000 1.215 134 P CA 0.300 63.413 63.100 0.022 0.000 0.780 134 P CB 0.488 32.211 31.700 0.039 0.000 0.898 135 G N 0.407 109.237 108.800 0.050 0.000 2.647 135 G HA2 0.017 3.977 3.960 0.001 0.000 0.271 135 G HA3 0.017 3.977 3.960 0.001 0.000 0.271 135 G C 1.034 175.971 174.900 0.063 0.000 1.300 135 G CA -0.261 44.869 45.100 0.050 0.000 0.997 135 G HN 0.417 nan 8.290 nan 0.000 0.533 136 S N 0.022 115.751 115.700 0.048 0.000 2.406 136 S HA -0.004 4.466 4.470 0.001 0.000 0.228 136 S C 2.130 176.754 174.600 0.039 0.000 1.020 136 S CA 0.921 59.148 58.200 0.045 0.000 0.965 136 S CB -0.034 63.185 63.200 0.032 0.000 0.798 136 S HN 0.845 nan 8.310 nan 0.000 0.488 137 A N 1.203 124.043 122.820 0.033 0.000 2.503 137 A HA 0.636 4.957 4.320 0.001 0.000 0.263 137 A C 0.717 178.321 177.584 0.033 0.000 1.360 137 A CA -0.232 51.822 52.037 0.028 0.000 0.969 137 A CB -0.699 18.314 19.000 0.020 0.000 1.000 137 A HN 0.361 nan 8.150 nan 0.000 0.530 138 A N 0.660 123.509 122.820 0.048 0.000 2.496 138 A HA 0.451 4.771 4.320 0.001 0.000 0.278 138 A C 1.026 178.640 177.584 0.051 0.000 1.137 138 A CA 0.418 52.491 52.037 0.060 0.000 0.805 138 A CB -0.491 18.572 19.000 0.104 0.000 1.077 138 A HN 1.358 nan 8.150 nan 0.000 0.513 139 A N 3.770 126.612 122.820 0.037 0.000 3.046 139 A HA 0.465 4.785 4.320 0.001 0.000 0.259 139 A C 1.174 178.780 177.584 0.035 0.000 1.843 139 A CA 0.317 52.372 52.037 0.029 0.000 1.451 139 A CB -1.200 17.811 19.000 0.019 0.000 1.025 139 A HN 2.004 nan 8.150 nan 0.000 0.625 140 A N 0.900 123.750 122.820 0.050 0.000 2.625 140 A HA 0.365 4.685 4.320 0.001 0.000 0.289 140 A C 1.094 178.702 177.584 0.041 0.000 1.411 140 A CA 0.812 52.886 52.037 0.061 0.000 1.035 140 A CB -1.046 17.994 19.000 0.067 0.000 0.992 140 A HN 1.463 nan 8.150 nan 0.000 0.580 141 A N 2.139 124.980 122.820 0.034 0.000 2.450 141 A HA 0.640 4.960 4.320 0.001 0.000 0.281 141 A C 1.824 179.421 177.584 0.022 0.000 1.372 141 A CA 0.278 52.327 52.037 0.021 0.000 0.886 141 A CB -0.401 18.606 19.000 0.012 0.000 1.462 141 A HN 1.616 nan 8.150 nan 0.000 0.514 142 S N -0.562 115.146 115.700 0.012 0.000 2.378 142 S HA -0.140 4.331 4.470 0.001 0.000 0.229 142 S C 0.814 175.420 174.600 0.011 0.000 1.052 142 S CA 1.539 59.745 58.200 0.009 0.000 1.084 142 S CB -0.516 62.685 63.200 0.002 0.000 0.950 142 S HN 0.523 nan 8.310 nan 0.000 0.440 143 M N 1.225 120.826 119.600 0.002 0.000 2.508 143 M HA 0.617 5.097 4.480 0.001 0.000 0.327 143 M C -0.831 175.465 176.300 -0.007 0.000 1.160 143 M CA -0.884 54.410 55.300 -0.009 0.000 0.980 143 M CB 1.660 34.241 32.600 -0.032 0.000 1.693 143 M HN 0.142 nan 8.290 nan 0.000 0.452 144 V N 2.743 122.649 119.914 -0.013 0.000 2.444 144 V HA 0.489 4.610 4.120 0.001 0.000 0.294 144 V C -0.588 175.414 176.094 -0.154 0.000 1.022 144 V CA -0.153 62.130 62.300 -0.029 0.000 0.850 144 V CB 1.860 33.740 31.823 0.095 0.000 0.992 144 V HN 0.929 nan 8.190 nan 0.000 0.426 145 T N 8.811 123.264 114.554 -0.169 0.000 2.728 145 T HA 0.538 4.889 4.350 0.001 0.000 0.296 145 T C 0.104 174.623 174.700 -0.302 0.000 0.940 145 T CA 0.013 61.980 62.100 -0.223 0.000 1.013 145 T CB 0.555 69.334 68.868 -0.148 0.000 0.912 145 T HN 0.522 nan 8.240 nan 0.000 0.484 146 L N 1.918 122.898 121.223 -0.405 0.000 2.664 146 L HA 0.973 5.314 4.340 0.001 0.000 0.253 146 L C 0.793 177.521 176.870 -0.236 0.000 1.293 146 L CA -1.124 53.460 54.840 -0.426 0.000 1.280 146 L CB 1.016 42.683 42.059 -0.654 0.000 1.993 146 L HN 0.819 nan 8.230 nan 0.000 0.577 147 G N -0.719 108.037 108.800 -0.073 0.000 2.345 147 G HA2 0.321 4.282 3.960 0.001 0.000 0.310 147 G HA3 0.321 4.282 3.960 0.001 0.000 0.310 147 G C -1.596 173.525 174.900 0.368 0.000 1.476 147 G CA -0.360 44.896 45.100 0.260 0.000 0.978 147 G HN 0.923 nan 8.290 nan 0.000 0.656 148 c N -0.262 118.580 118.600 0.403 0.000 2.712 148 c HA 0.894 5.465 4.570 0.001 0.000 0.308 148 c C -0.430 173.741 174.090 0.134 0.000 1.201 148 c CA -1.252 55.194 56.329 0.196 0.000 1.554 148 c CB 0.992 43.540 42.510 0.063 0.000 2.117 148 c HN 1.434 nan 8.230 nan 0.000 0.480 149 L N 3.192 124.481 121.223 0.110 0.000 2.282 149 L HA 0.765 5.105 4.340 0.001 0.000 0.288 149 L C -0.481 176.381 176.870 -0.013 0.000 1.033 149 L CA -0.302 54.591 54.840 0.089 0.000 0.807 149 L CB 1.382 43.532 42.059 0.151 0.000 1.209 149 L HN 0.731 nan 8.230 nan 0.000 0.423 150 V N 6.205 126.121 119.914 0.004 0.000 2.350 150 V HA 0.561 4.681 4.120 0.001 0.000 0.285 150 V C -0.182 175.971 176.094 0.098 0.000 1.014 150 V CA -0.618 61.657 62.300 -0.042 0.000 0.831 150 V CB 0.999 32.769 31.823 -0.088 0.000 1.000 150 V HN 0.891 nan 8.190 nan 0.000 0.433 151 K N 2.686 123.118 120.400 0.054 0.000 2.480 151 K HA 0.809 5.129 4.320 0.001 0.000 0.258 151 K C 0.261 176.964 176.600 0.172 0.000 0.990 151 K CA -0.270 56.120 56.287 0.171 0.000 0.857 151 K CB 2.244 34.816 32.500 0.120 0.000 1.384 151 K HN 1.059 nan 8.250 nan 0.000 0.446 152 G N 1.467 110.365 108.800 0.164 0.000 2.324 152 G HA2 -0.235 3.726 3.960 0.001 0.000 0.292 152 G HA3 -0.235 3.726 3.960 0.001 0.000 0.292 152 G C -0.918 174.079 174.900 0.162 0.000 1.079 152 G CA 0.808 45.971 45.100 0.104 0.000 1.026 152 G HN 0.886 nan 8.290 nan 0.000 0.506 153 Y N -2.076 118.307 120.300 0.138 0.000 2.581 153 Y HA 0.873 5.424 4.550 0.001 0.000 0.345 153 Y C -0.856 175.283 175.900 0.398 0.000 1.036 153 Y CA -3.002 55.196 58.100 0.163 0.000 1.042 153 Y CB 1.560 40.119 38.460 0.165 0.000 1.289 153 Y HN 0.561 nan 8.280 nan 0.000 0.471 154 F N 3.677 123.758 119.950 0.219 0.000 2.654 154 F HA 0.666 5.194 4.527 0.001 0.000 0.314 154 F C -3.028 172.994 175.800 0.370 0.000 1.116 154 F CA -1.786 56.359 58.000 0.242 0.000 1.017 154 F CB 2.520 41.522 39.000 0.003 0.000 1.285 154 F HN 0.470 nan 8.300 nan 0.000 0.448 155 P HA 0.262 nan 4.420 nan 0.000 0.314 155 P C -1.005 176.247 177.300 -0.081 0.000 1.306 155 P CA -0.297 62.415 63.100 -0.646 0.000 0.782 155 P CB 1.223 32.443 31.700 -0.800 0.000 1.337 156 E N 0.306 120.371 120.200 -0.225 0.000 2.408 156 E HA 0.197 4.548 4.350 0.001 0.000 0.259 156 E C -1.769 174.703 176.600 -0.213 0.000 1.110 156 E CA -0.606 55.656 56.400 -0.229 0.000 0.929 156 E CB -0.238 29.234 29.700 -0.380 0.000 0.971 156 E HN 0.446 nan 8.360 nan 0.000 0.438 157 P HA 0.386 nan 4.420 nan 0.000 0.310 157 P C -1.193 175.917 177.300 -0.317 0.000 1.259 157 P CA -0.625 62.353 63.100 -0.204 0.000 0.928 157 P CB 1.619 33.215 31.700 -0.174 0.000 1.372 158 V N -3.368 116.370 119.914 -0.293 0.000 2.769 158 V HA 0.852 4.973 4.120 0.001 0.000 0.312 158 V C -0.273 175.685 176.094 -0.228 0.000 1.061 158 V CA -0.742 61.342 62.300 -0.359 0.000 0.931 158 V CB 1.152 32.641 31.823 -0.557 0.000 1.010 158 V HN 0.751 nan 8.190 nan 0.000 0.433 159 T N 0.420 114.855 114.554 -0.198 0.000 2.786 159 T HA 0.762 5.112 4.350 0.001 0.000 0.283 159 T C -0.641 173.960 174.700 -0.165 0.000 0.992 159 T CA -0.600 61.410 62.100 -0.149 0.000 0.954 159 T CB 1.096 69.892 68.868 -0.120 0.000 0.934 159 T HN 0.860 nan 8.240 nan 0.000 0.440 160 V N 4.438 124.258 119.914 -0.158 0.000 2.409 160 V HA 0.755 4.875 4.120 0.001 0.000 0.291 160 V C 0.602 176.568 176.094 -0.214 0.000 1.020 160 V CA -0.610 61.554 62.300 -0.227 0.000 0.848 160 V CB 1.286 32.975 31.823 -0.223 0.000 0.990 160 V HN 1.231 nan 8.190 nan 0.000 0.430 161 T N 0.485 114.864 114.554 -0.292 0.000 2.907 161 T HA 0.759 5.110 4.350 0.001 0.000 0.290 161 T C -1.431 173.062 174.700 -0.345 0.000 1.066 161 T CA -0.749 61.251 62.100 -0.168 0.000 1.012 161 T CB 1.976 70.803 68.868 -0.069 0.000 1.184 161 T HN 0.429 nan 8.240 nan 0.000 0.522 162 W N 0.684 121.979 121.300 -0.008 0.000 2.702 162 W HA 0.560 5.220 4.660 0.001 0.000 0.331 162 W C 0.303 176.824 176.519 0.005 0.000 1.049 162 W CA -0.572 56.772 57.345 -0.002 0.000 1.230 162 W CB 0.992 30.450 29.460 -0.004 0.000 1.408 162 W HN 0.819 nan 8.180 nan 0.000 0.492 163 N N 1.575 120.423 118.700 0.246 0.000 2.693 163 N HA -0.262 4.479 4.740 0.001 0.000 0.249 163 N C 0.099 175.666 175.510 0.095 0.000 1.119 163 N CA 1.893 55.036 53.050 0.156 0.000 0.717 163 N CB -1.500 37.084 38.487 0.162 0.000 1.071 163 N HN 0.577 nan 8.380 nan 0.000 0.555 164 S N -3.575 112.162 115.700 0.063 0.000 3.696 164 S HA -0.084 4.386 4.470 0.001 0.000 0.302 164 S C 1.277 175.902 174.600 0.041 0.000 1.182 164 S CA 1.425 59.643 58.200 0.029 0.000 0.857 164 S CB -1.614 61.600 63.200 0.024 0.000 0.960 164 S HN 1.515 nan 8.310 nan 0.000 0.559 165 G N 0.484 109.327 108.800 0.072 0.000 2.299 165 G HA2 -0.364 3.597 3.960 0.001 0.000 0.237 165 G HA3 -0.364 3.597 3.960 0.001 0.000 0.237 165 G C 1.089 176.033 174.900 0.074 0.000 1.027 165 G CA 0.998 46.140 45.100 0.070 0.000 0.619 165 G HN 1.848 nan 8.290 nan 0.000 0.513 166 S N -0.712 115.029 115.700 0.069 0.000 2.462 166 S HA 0.159 4.630 4.470 0.001 0.000 0.243 166 S C 0.968 175.607 174.600 0.064 0.000 1.003 166 S CA 1.664 59.899 58.200 0.058 0.000 0.970 166 S CB 0.113 63.347 63.200 0.057 0.000 0.762 166 S HN 1.405 nan 8.310 nan 0.000 0.510 167 L N 0.572 121.852 121.223 0.095 0.000 2.401 167 L HA 0.802 5.142 4.340 0.001 0.000 0.263 167 L C 0.305 177.227 176.870 0.087 0.000 1.004 167 L CA -0.515 54.371 54.840 0.076 0.000 0.881 167 L CB 0.628 42.739 42.059 0.087 0.000 1.219 167 L HN 0.080 nan 8.230 nan 0.000 0.441 168 A N 3.765 126.616 122.820 0.052 0.000 2.192 168 A HA 0.725 5.045 4.320 0.001 0.000 0.208 168 A C 0.938 178.537 177.584 0.024 0.000 1.220 168 A CA 0.516 52.586 52.037 0.055 0.000 0.900 168 A CB 0.138 19.163 19.000 0.042 0.000 0.937 168 A HN 0.711 nan 8.150 nan 0.000 0.487 169 A N -0.341 122.479 122.820 -0.000 0.000 2.320 169 A HA 0.511 4.831 4.320 0.001 0.000 0.287 169 A C 1.231 178.787 177.584 -0.047 0.000 1.181 169 A CA 0.329 52.357 52.037 -0.014 0.000 0.831 169 A CB -0.521 18.470 19.000 -0.016 0.000 1.102 169 A HN 1.870 nan 8.150 nan 0.000 0.513 170 G N 1.310 110.085 108.800 -0.041 0.000 2.130 170 G HA2 -0.098 3.863 3.960 0.001 0.000 0.216 170 G HA3 -0.098 3.863 3.960 0.001 0.000 0.216 170 G C -0.015 174.807 174.900 -0.131 0.000 0.999 170 G CA 0.022 45.063 45.100 -0.099 0.000 0.686 170 G HN 1.254 nan 8.290 nan 0.000 0.515 171 V N 0.576 120.487 119.914 -0.005 0.000 2.612 171 V HA 0.836 4.957 4.120 0.001 0.000 0.301 171 V C 0.167 176.452 176.094 0.317 0.000 1.046 171 V CA -0.684 61.656 62.300 0.066 0.000 0.946 171 V CB 1.771 33.676 31.823 0.136 0.000 1.003 171 V HN 0.388 nan 8.190 nan 0.000 0.459 172 H N 0.665 119.719 119.070 -0.027 0.000 2.930 172 H HA 0.704 5.260 4.556 0.001 0.000 0.371 172 H C -0.739 174.518 175.328 -0.119 0.000 1.169 172 H CA -0.630 55.313 56.048 -0.175 0.000 1.157 172 H CB 2.268 31.826 29.762 -0.340 0.000 1.789 172 H HN 0.617 nan 8.280 nan 0.000 0.547 173 T N 3.299 117.730 114.554 -0.204 0.000 3.186 173 T HA 0.290 4.641 4.350 0.001 0.000 0.320 173 T C -0.660 173.927 174.700 -0.188 0.000 0.955 173 T CA -0.646 61.415 62.100 -0.066 0.000 1.030 173 T CB -0.026 68.837 68.868 -0.008 0.000 1.013 173 T HN 0.211 nan 8.240 nan 0.000 0.454 174 F N 3.087 123.073 119.950 0.060 0.000 2.450 174 F HA 0.381 4.909 4.527 0.001 0.000 0.339 174 F C -1.667 174.149 175.800 0.027 0.000 1.146 174 F CA -1.992 56.032 58.000 0.040 0.000 1.267 174 F CB -0.005 39.034 39.000 0.065 0.000 1.178 174 F HN 0.279 nan 8.300 nan 0.000 0.585 175 P HA 0.134 nan 4.420 nan 0.000 0.268 175 P C -0.933 176.444 177.300 0.128 0.000 1.205 175 P CA -0.218 62.941 63.100 0.098 0.000 0.771 175 P CB 0.520 32.264 31.700 0.073 0.000 0.858 176 A N 2.994 125.862 122.820 0.080 0.000 2.462 176 A HA 0.413 4.733 4.320 0.001 0.000 0.243 176 A C 0.185 177.852 177.584 0.139 0.000 1.076 176 A CA -0.182 51.923 52.037 0.112 0.000 0.773 176 A CB -0.219 18.795 19.000 0.024 0.000 1.010 176 A HN 0.461 nan 8.150 nan 0.000 0.493 177 V N 1.239 121.271 119.914 0.196 0.000 2.513 177 V HA 0.726 4.846 4.120 0.001 0.000 0.299 177 V C -0.307 175.945 176.094 0.263 0.000 1.035 177 V CA -1.037 61.378 62.300 0.192 0.000 0.889 177 V CB 1.120 33.016 31.823 0.121 0.000 0.988 177 V HN 0.874 nan 8.190 nan 0.000 0.440 178 L N 3.361 124.722 121.223 0.231 0.000 2.343 178 L HA 0.715 5.055 4.340 0.001 0.000 0.275 178 L C -0.304 176.551 176.870 -0.025 0.000 1.056 178 L CA 0.271 55.138 54.840 0.044 0.000 0.804 178 L CB 1.265 43.310 42.059 -0.023 0.000 1.203 178 L HN 1.064 nan 8.230 nan 0.000 0.440 179 Q N 4.623 124.361 119.800 -0.103 0.000 2.443 179 Q HA 0.475 4.816 4.340 0.001 0.000 0.241 179 Q C -0.737 175.198 176.000 -0.109 0.000 0.880 179 Q CA 0.062 55.820 55.803 -0.074 0.000 0.974 179 Q CB 1.345 30.067 28.738 -0.026 0.000 1.482 179 Q HN 1.269 nan 8.270 nan 0.000 0.448 180 A N 2.893 125.645 122.820 -0.113 0.000 2.734 180 A HA -0.016 4.305 4.320 0.001 0.000 0.296 180 A C 0.830 178.295 177.584 -0.198 0.000 1.474 180 A CA 1.322 53.283 52.037 -0.126 0.000 0.735 180 A CB -2.255 16.691 19.000 -0.089 0.000 1.062 180 A HN 2.347 nan 8.150 nan 0.000 0.463 181 A N -2.376 120.282 122.820 -0.270 0.000 2.771 181 A HA -0.098 4.222 4.320 0.001 0.000 0.294 181 A C 0.265 177.552 177.584 -0.496 0.000 1.500 181 A CA 1.870 53.630 52.037 -0.462 0.000 0.829 181 A CB -1.922 16.795 19.000 -0.472 0.000 0.998 181 A HN 1.874 nan 8.150 nan 0.000 0.526 182 L N -2.060 118.956 121.223 -0.345 0.000 2.445 182 L HA 0.565 4.906 4.340 0.001 0.000 0.262 182 L C -0.336 176.361 176.870 -0.288 0.000 0.974 182 L CA -0.861 53.831 54.840 -0.246 0.000 0.822 182 L CB 1.977 43.959 42.059 -0.130 0.000 1.339 182 L HN 0.335 nan 8.230 nan 0.000 0.409 183 Y N 0.368 120.507 120.300 -0.269 0.000 2.376 183 Y HA 0.555 5.105 4.550 0.001 0.000 0.325 183 Y C 0.187 175.920 175.900 -0.279 0.000 1.199 183 Y CA -0.383 57.456 58.100 -0.433 0.000 1.206 183 Y CB 2.314 40.195 38.460 -0.965 0.000 1.229 183 Y HN 0.383 nan 8.280 nan 0.000 0.480 184 T N 4.512 119.187 114.554 0.202 0.000 3.237 184 T HA 0.510 4.861 4.350 0.001 0.000 0.319 184 T C -1.654 173.198 174.700 0.252 0.000 1.037 184 T CA -0.704 61.548 62.100 0.254 0.000 1.048 184 T CB 0.826 69.785 68.868 0.152 0.000 1.081 184 T HN 0.443 nan 8.240 nan 0.000 0.455 185 L N 0.406 121.792 121.223 0.271 0.000 2.415 185 L HA 1.026 5.367 4.340 0.001 0.000 0.256 185 L C -0.421 176.555 176.870 0.177 0.000 1.010 185 L CA -1.071 53.897 54.840 0.213 0.000 0.826 185 L CB 1.612 43.800 42.059 0.215 0.000 1.405 185 L HN 0.567 nan 8.230 nan 0.000 0.410 186 S N -0.384 115.444 115.700 0.212 0.000 2.566 186 S HA 0.852 5.323 4.470 0.001 0.000 0.298 186 S C -0.509 174.327 174.600 0.394 0.000 1.083 186 S CA -0.685 57.649 58.200 0.223 0.000 0.978 186 S CB 1.619 64.892 63.200 0.122 0.000 1.073 186 S HN 0.871 nan 8.310 nan 0.000 0.491 187 S N 1.130 117.039 115.700 0.349 0.000 2.552 187 S HA 0.639 5.109 4.470 0.001 0.000 0.314 187 S C -0.428 174.487 174.600 0.525 0.000 1.099 187 S CA -0.528 57.931 58.200 0.431 0.000 1.070 187 S CB 0.996 64.388 63.200 0.322 0.000 0.998 187 S HN 0.859 nan 8.310 nan 0.000 0.474 188 S N 3.467 119.434 115.700 0.445 0.000 2.578 188 S HA 0.755 5.226 4.470 0.001 0.000 0.283 188 S C -0.852 173.716 174.600 -0.054 0.000 1.195 188 S CA -0.493 57.834 58.200 0.212 0.000 1.050 188 S CB 1.339 64.671 63.200 0.220 0.000 1.012 188 S HN 0.875 nan 8.310 nan 0.000 0.511 189 V N 4.821 124.516 119.914 -0.365 0.000 2.614 189 V HA 0.389 4.510 4.120 0.001 0.000 0.281 189 V C -0.743 175.042 176.094 -0.515 0.000 1.031 189 V CA -0.300 61.614 62.300 -0.644 0.000 0.899 189 V CB 1.557 32.439 31.823 -1.569 0.000 1.037 189 V HN 1.036 nan 8.190 nan 0.000 0.456 190 T N 6.587 120.928 114.554 -0.355 0.000 2.749 190 T HA 0.620 4.970 4.350 0.001 0.000 0.295 190 T C -0.090 174.481 174.700 -0.215 0.000 0.936 190 T CA -0.018 61.924 62.100 -0.263 0.000 1.060 190 T CB 1.154 69.901 68.868 -0.202 0.000 0.904 190 T HN 1.084 nan 8.240 nan 0.000 0.500 191 V N 1.556 121.362 119.914 -0.180 0.000 3.102 191 V HA 0.769 4.890 4.120 0.001 0.000 0.312 191 V C -3.123 172.951 176.094 -0.033 0.000 1.135 191 V CA -3.539 58.700 62.300 -0.102 0.000 1.022 191 V CB 1.785 33.554 31.823 -0.089 0.000 1.056 191 V HN 0.414 nan 8.190 nan 0.000 0.436 192 P HA 0.222 nan 4.420 nan 0.000 0.271 192 P C 1.026 178.365 177.300 0.065 0.000 1.226 192 P CA 0.421 63.533 63.100 0.020 0.000 0.765 192 P CB 1.080 32.788 31.700 0.014 0.000 0.835 193 S N 2.496 118.240 115.700 0.074 0.000 2.372 193 S HA -0.260 4.211 4.470 0.001 0.000 0.227 193 S C 1.791 176.446 174.600 0.092 0.000 1.044 193 S CA 2.040 60.312 58.200 0.121 0.000 1.050 193 S CB -1.739 61.514 63.200 0.088 0.000 0.901 193 S HN 0.544 nan 8.310 nan 0.000 0.447 194 S N 0.885 116.614 115.700 0.047 0.000 2.537 194 S HA 0.033 4.503 4.470 0.001 0.000 0.240 194 S C 1.676 176.290 174.600 0.023 0.000 0.981 194 S CA 0.931 59.142 58.200 0.020 0.000 0.948 194 S CB -0.442 62.764 63.200 0.011 0.000 0.759 194 S HN 0.587 nan 8.310 nan 0.000 0.531 195 S N -0.869 114.866 115.700 0.058 0.000 2.497 195 S HA 0.157 4.627 4.470 0.001 0.000 0.218 195 S C 0.991 175.666 174.600 0.125 0.000 1.023 195 S CA -0.078 58.163 58.200 0.069 0.000 0.913 195 S CB -0.251 62.987 63.200 0.063 0.000 0.800 195 S HN 0.784 nan 8.310 nan 0.000 0.505 196 W N 2.867 124.154 121.300 -0.022 0.000 2.702 196 W HA 0.297 4.957 4.660 0.001 0.000 0.310 196 W C -1.772 174.744 176.519 -0.004 0.000 1.084 196 W CA 1.000 58.334 57.345 -0.018 0.000 1.511 196 W CB -1.373 28.068 29.460 -0.031 0.000 1.223 196 W HN 0.091 nan 8.180 nan 0.000 0.482 197 P HA -0.319 nan 4.420 nan 0.000 0.219 197 P C 1.946 178.937 177.300 -0.515 0.000 1.158 197 P CA 3.713 66.126 63.100 -1.146 0.000 0.895 197 P CB -0.516 30.704 31.700 -0.799 0.000 0.792 198 S N -1.650 113.878 115.700 -0.287 0.000 2.383 198 S HA -0.153 4.318 4.470 0.001 0.000 0.229 198 S C 1.013 175.560 174.600 -0.089 0.000 1.030 198 S CA 1.021 59.134 58.200 -0.146 0.000 1.002 198 S CB -0.776 62.373 63.200 -0.085 0.000 0.829 198 S HN 0.266 nan 8.310 nan 0.000 0.467 199 E N -0.002 120.164 120.200 -0.056 0.000 2.819 199 E HA 0.479 4.830 4.350 0.001 0.000 0.241 199 E C -0.962 175.674 176.600 0.059 0.000 0.987 199 E CA -0.709 55.702 56.400 0.017 0.000 1.024 199 E CB 0.664 30.400 29.700 0.060 0.000 1.448 199 E HN -0.082 nan 8.360 nan 0.000 0.484 200 T N 0.972 115.593 114.554 0.111 0.000 2.809 200 T HA 0.327 4.677 4.350 0.001 0.000 0.296 200 T C -1.069 173.764 174.700 0.221 0.000 1.015 200 T CA -0.430 61.765 62.100 0.157 0.000 0.954 200 T CB 0.639 69.573 68.868 0.110 0.000 0.950 200 T HN 0.060 nan 8.240 nan 0.000 0.450 201 V N 5.386 125.494 119.914 0.322 0.000 2.311 201 V HA 0.395 4.516 4.120 0.001 0.000 0.275 201 V C 0.385 176.681 176.094 0.337 0.000 1.022 201 V CA -0.495 61.986 62.300 0.303 0.000 0.830 201 V CB 1.151 33.100 31.823 0.210 0.000 1.012 201 V HN 0.885 nan 8.190 nan 0.000 0.452 202 T N 4.027 118.778 114.554 0.328 0.000 2.855 202 T HA 0.405 4.756 4.350 0.001 0.000 0.281 202 T C -0.253 174.566 174.700 0.198 0.000 1.007 202 T CA -0.358 61.884 62.100 0.238 0.000 1.009 202 T CB 1.328 70.273 68.868 0.128 0.000 0.983 202 T HN 0.862 nan 8.240 nan 0.000 0.455 203 c N 4.009 122.534 118.600 -0.126 0.000 2.298 203 c HA 0.750 5.321 4.570 0.001 0.000 0.323 203 c C -0.623 173.201 174.090 -0.443 0.000 1.284 203 c CA -1.152 54.710 56.329 -0.779 0.000 1.577 203 c CB -1.053 40.673 42.510 -1.306 0.000 2.249 203 c HN 0.895 nan 8.230 nan 0.000 0.497 204 N N 3.879 122.326 118.700 -0.422 0.000 2.469 204 N HA 0.583 5.324 4.740 0.001 0.000 0.253 204 N C -0.821 174.532 175.510 -0.262 0.000 0.970 204 N CA -0.545 52.355 53.050 -0.251 0.000 0.940 204 N CB 1.649 40.041 38.487 -0.159 0.000 1.128 204 N HN 0.579 nan 8.380 nan 0.000 0.503 205 V N 0.401 120.185 119.914 -0.216 0.000 2.547 205 V HA 0.907 5.028 4.120 0.001 0.000 0.299 205 V C 0.004 176.011 176.094 -0.146 0.000 1.040 205 V CA -0.923 61.255 62.300 -0.202 0.000 0.913 205 V CB 1.358 33.056 31.823 -0.208 0.000 0.992 205 V HN 0.847 nan 8.190 nan 0.000 0.449 206 A N 2.303 125.037 122.820 -0.143 0.000 2.422 206 A HA 0.713 5.034 4.320 0.001 0.000 0.302 206 A C -1.084 176.439 177.584 -0.102 0.000 1.041 206 A CA -0.457 51.523 52.037 -0.096 0.000 0.708 206 A CB 1.317 20.264 19.000 -0.089 0.000 1.257 206 A HN 0.912 nan 8.150 nan 0.000 0.414 207 H N 4.252 123.244 119.070 -0.130 0.000 2.953 207 H HA 0.343 4.899 4.556 0.001 0.000 0.290 207 H C -2.503 172.792 175.328 -0.055 0.000 1.113 207 H CA -1.802 54.175 56.048 -0.118 0.000 1.454 207 H CB 1.793 31.486 29.762 -0.115 0.000 1.525 207 H HN 0.315 nan 8.280 nan 0.000 0.505 208 P HA -0.200 nan 4.420 nan 0.000 0.213 208 P C 1.413 178.771 177.300 0.097 0.000 1.176 208 P CA 2.527 65.624 63.100 -0.006 0.000 0.919 208 P CB 0.191 31.845 31.700 -0.077 0.000 0.791 209 A N -0.368 122.512 122.820 0.099 0.000 1.859 209 A HA -0.312 4.009 4.320 0.001 0.000 0.218 209 A C 2.543 180.279 177.584 0.253 0.000 1.209 209 A CA 3.051 55.206 52.037 0.196 0.000 0.639 209 A CB -1.910 17.257 19.000 0.279 0.000 0.835 209 A HN 0.280 nan 8.150 nan 0.000 0.450 210 S N -0.900 115.056 115.700 0.427 0.000 2.465 210 S HA -0.099 4.372 4.470 0.001 0.000 0.241 210 S C 1.014 175.661 174.600 0.078 0.000 1.000 210 S CA 1.670 59.911 58.200 0.068 0.000 0.964 210 S CB -0.632 62.350 63.200 -0.363 0.000 0.763 210 S HN 1.732 nan 8.310 nan 0.000 0.512 211 S N 0.349 116.128 115.700 0.130 0.000 3.698 211 S HA -0.153 4.318 4.470 0.001 0.000 0.338 211 S C 0.008 174.634 174.600 0.043 0.000 1.089 211 S CA 1.020 59.261 58.200 0.068 0.000 0.991 211 S CB -2.328 60.900 63.200 0.045 0.000 0.909 211 S HN 1.179 nan 8.310 nan 0.000 0.485 212 T N -1.002 113.583 114.554 0.053 0.000 2.916 212 T HA 0.784 5.134 4.350 0.001 0.000 0.292 212 T C -0.988 173.716 174.700 0.007 0.000 1.055 212 T CA -0.913 61.197 62.100 0.018 0.000 1.009 212 T CB 1.982 70.846 68.868 -0.006 0.000 1.118 212 T HN 0.411 nan 8.240 nan 0.000 0.497 213 K N 0.896 121.288 120.400 -0.014 0.000 2.513 213 K HA 0.687 5.008 4.320 0.001 0.000 0.251 213 K C -1.299 175.277 176.600 -0.039 0.000 0.939 213 K CA -1.013 55.255 56.287 -0.032 0.000 0.793 213 K CB 2.652 35.135 32.500 -0.028 0.000 1.241 213 K HN 0.773 nan 8.250 nan 0.000 0.431 214 V N -1.700 118.178 119.914 -0.060 0.000 2.888 214 V HA 0.553 4.674 4.120 0.001 0.000 0.309 214 V C -1.481 174.568 176.094 -0.075 0.000 1.114 214 V CA -0.843 61.423 62.300 -0.056 0.000 0.940 214 V CB 2.322 34.110 31.823 -0.058 0.000 1.021 214 V HN 0.691 nan 8.190 nan 0.000 0.426 215 D N 2.831 123.200 120.400 -0.051 0.000 2.461 215 D HA 0.385 5.026 4.640 0.001 0.000 0.240 215 D C -0.790 175.495 176.300 -0.025 0.000 1.094 215 D CA -0.374 53.594 54.000 -0.053 0.000 0.868 215 D CB 2.315 43.098 40.800 -0.028 0.000 1.062 215 D HN 0.610 nan 8.370 nan 0.000 0.530 216 K N 1.904 122.279 120.400 -0.041 0.000 2.248 216 K HA 0.162 4.483 4.320 0.001 0.000 0.281 216 K C -0.377 176.257 176.600 0.057 0.000 1.054 216 K CA -0.581 55.713 56.287 0.012 0.000 0.903 216 K CB 0.866 33.371 32.500 0.008 0.000 1.077 216 K HN 0.067 nan 8.250 nan 0.000 0.474 217 K N 6.138 126.593 120.400 0.091 0.000 2.284 217 K HA 0.201 4.522 4.320 0.001 0.000 0.287 217 K C -0.323 176.386 176.600 0.181 0.000 1.081 217 K CA -0.521 55.849 56.287 0.137 0.000 0.910 217 K CB 0.357 32.926 32.500 0.115 0.000 1.088 217 K HN 0.557 nan 8.250 nan 0.000 0.478 218 I N 6.806 127.519 120.570 0.239 0.000 2.483 218 I HA -0.017 4.154 4.170 0.001 0.000 0.291 218 I C 0.309 176.657 176.117 0.386 0.000 1.112 218 I CA 0.036 61.491 61.300 0.258 0.000 1.350 218 I CB -0.276 37.834 38.000 0.184 0.000 1.419 218 I HN 0.334 nan 8.210 nan 0.000 0.523 219 V N 6.966 127.069 119.914 0.315 0.000 2.581 219 V HA 0.665 4.786 4.120 0.001 0.000 0.303 219 V C -2.234 174.072 176.094 0.353 0.000 1.041 219 V CA -2.014 60.473 62.300 0.312 0.000 0.907 219 V CB 1.410 33.332 31.823 0.166 0.000 0.994 219 V HN 0.542 nan 8.190 nan 0.000 0.442 220 P HA 0.082 nan 4.420 nan 0.000 0.266 220 P C -0.404 177.001 177.300 0.174 0.000 1.193 220 P CA -0.108 63.166 63.100 0.289 0.000 0.770 220 P CB 0.398 32.108 31.700 0.017 0.000 0.836 221 R N 1.538 122.135 120.500 0.161 0.000 3.152 221 R HA 0.295 4.636 4.340 0.001 0.000 0.209 221 R C 0.891 177.229 176.300 0.063 0.000 1.649 221 R CA -0.194 55.966 56.100 0.099 0.000 1.185 221 R CB -0.744 29.608 30.300 0.086 0.000 1.258 221 R HN 0.517 nan 8.270 nan 0.000 0.656 222 A N 0.000 122.852 122.820 0.053 0.000 2.254 222 A HA 0.000 4.321 4.320 0.001 0.000 0.244 222 A CA 0.000 52.056 52.037 0.031 0.000 0.836 222 A CB 0.000 19.015 19.000 0.025 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486