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 1ott_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 0.000 175.998 176.094 -0.159 0.000 1.182 2 V CA 0.000 62.221 62.300 -0.131 0.000 1.235 2 V CB 0.000 31.685 31.823 -0.229 0.000 1.184 3 R N 4.178 124.611 120.500 -0.111 0.000 2.750 3 R HA 0.751 5.091 4.340 0.001 0.000 0.281 3 R C -1.680 174.581 176.300 -0.064 0.000 0.972 3 R CA -0.965 55.086 56.100 -0.082 0.000 0.912 3 R CB 2.429 32.712 30.300 -0.029 0.000 1.187 3 R HN 0.380 nan 8.270 nan 0.000 0.464 4 L N 3.705 124.895 121.223 -0.056 0.000 2.353 4 L HA 0.364 4.704 4.340 0.001 0.000 0.270 4 L C -1.327 175.548 176.870 0.008 0.000 1.003 4 L CA -0.336 54.492 54.840 -0.021 0.000 0.862 4 L CB 1.570 43.608 42.059 -0.035 0.000 1.221 4 L HN 0.402 nan 8.230 nan 0.000 0.430 5 L N 5.761 126.989 121.223 0.009 0.000 2.301 5 L HA 0.441 4.781 4.340 0.001 0.000 0.278 5 L C -0.292 176.600 176.870 0.037 0.000 1.022 5 L CA -0.311 54.543 54.840 0.024 0.000 0.854 5 L CB 1.276 43.343 42.059 0.013 0.000 1.226 5 L HN 0.628 nan 8.230 nan 0.000 0.429 6 E N 3.290 123.539 120.200 0.083 0.000 2.146 6 E HA 0.331 4.682 4.350 0.001 0.000 0.282 6 E C -0.429 176.253 176.600 0.137 0.000 0.989 6 E CA -0.421 56.064 56.400 0.142 0.000 0.799 6 E CB 1.735 31.594 29.700 0.265 0.000 1.088 6 E HN 0.550 nan 8.360 nan 0.000 0.397 7 S N 2.542 118.313 115.700 0.118 0.000 2.626 7 S HA 0.725 5.195 4.470 0.001 0.000 0.243 7 S C 1.296 175.945 174.600 0.083 0.000 1.116 7 S CA 0.187 58.435 58.200 0.080 0.000 1.089 7 S CB 0.379 63.613 63.200 0.056 0.000 1.180 7 S HN 1.045 nan 8.310 nan 0.000 0.523 8 G N 0.530 109.361 108.800 0.052 0.000 3.444 8 G HA2 -0.164 3.797 3.960 0.001 0.000 0.222 8 G HA3 -0.164 3.797 3.960 0.001 0.000 0.222 8 G C 1.008 175.893 174.900 -0.026 0.000 1.358 8 G CA 0.501 45.617 45.100 0.027 0.000 0.880 8 G HN 1.739 nan 8.290 nan 0.000 0.555 9 G N 0.172 108.939 108.800 -0.054 0.000 3.483 9 G HA2 0.461 4.422 3.960 0.001 0.000 0.255 9 G HA3 0.461 4.422 3.960 0.001 0.000 0.255 9 G C 1.248 176.093 174.900 -0.091 0.000 1.284 9 G CA 2.002 47.036 45.100 -0.109 0.000 0.913 9 G HN 2.476 nan 8.290 nan 0.000 0.633 10 G N -1.601 107.132 108.800 -0.112 0.000 2.288 10 G HA2 0.400 4.360 3.960 0.001 0.000 0.227 10 G HA3 0.400 4.360 3.960 0.001 0.000 0.227 10 G C -1.425 173.433 174.900 -0.070 0.000 1.339 10 G CA -0.066 44.987 45.100 -0.078 0.000 1.057 10 G HN 1.539 nan 8.290 nan 0.000 0.470 11 L N 1.101 122.313 121.223 -0.019 0.000 2.296 11 L HA 0.821 5.162 4.340 0.001 0.000 0.286 11 L C 0.149 177.032 176.870 0.022 0.000 1.023 11 L CA -0.787 54.066 54.840 0.021 0.000 0.812 11 L CB 1.439 43.553 42.059 0.093 0.000 1.223 11 L HN 1.455 nan 8.230 nan 0.000 0.421 12 V N 2.226 122.153 119.914 0.021 0.000 2.888 12 V HA 0.590 4.711 4.120 0.001 0.000 0.309 12 V C -0.870 175.238 176.094 0.024 0.000 1.114 12 V CA -0.924 61.382 62.300 0.010 0.000 0.940 12 V CB 1.527 33.338 31.823 -0.020 0.000 1.021 12 V HN 0.830 nan 8.190 nan 0.000 0.426 13 Q N 2.674 122.486 119.800 0.019 0.000 2.293 13 Q HA 0.546 4.886 4.340 0.001 0.000 0.251 13 Q C -2.637 173.367 176.000 0.006 0.000 0.930 13 Q CA -1.846 53.968 55.803 0.018 0.000 0.893 13 Q CB 0.376 29.121 28.738 0.012 0.000 1.215 13 Q HN 0.537 nan 8.270 nan 0.000 0.425 14 P HA -0.122 nan 4.420 nan 0.000 0.264 14 P C 0.531 177.826 177.300 -0.008 0.000 1.173 14 P CA 1.671 64.770 63.100 -0.001 0.000 0.761 14 P CB 0.194 31.895 31.700 0.001 0.000 0.794 15 G N 1.276 110.067 108.800 -0.015 0.000 2.160 15 G HA2 -0.114 3.847 3.960 0.001 0.000 0.251 15 G HA3 -0.114 3.847 3.960 0.001 0.000 0.251 15 G C 0.534 175.422 174.900 -0.020 0.000 1.008 15 G CA -0.139 44.948 45.100 -0.020 0.000 0.724 15 G HN 0.897 nan 8.290 nan 0.000 0.514 16 G N -1.330 107.459 108.800 -0.019 0.000 2.705 16 G HA2 0.763 4.723 3.960 0.001 0.000 0.299 16 G HA3 0.763 4.723 3.960 0.001 0.000 0.299 16 G C -0.417 174.468 174.900 -0.024 0.000 1.315 16 G CA 0.213 45.302 45.100 -0.018 0.000 1.045 16 G HN 0.942 nan 8.290 nan 0.000 0.517 17 S N -0.442 115.244 115.700 -0.023 0.000 2.619 17 S HA 0.560 5.031 4.470 0.001 0.000 0.280 17 S C -0.703 173.881 174.600 -0.027 0.000 1.150 17 S CA -0.535 57.651 58.200 -0.024 0.000 0.978 17 S CB 1.203 64.391 63.200 -0.020 0.000 1.041 17 S HN 0.827 nan 8.310 nan 0.000 0.485 18 L N 0.379 121.579 121.223 -0.038 0.000 2.408 18 L HA 0.711 5.052 4.340 0.001 0.000 0.268 18 L C -0.702 176.143 176.870 -0.042 0.000 0.986 18 L CA -0.835 53.978 54.840 -0.046 0.000 0.820 18 L CB 1.762 43.774 42.059 -0.078 0.000 1.303 18 L HN 0.494 nan 8.230 nan 0.000 0.411 19 K N 4.524 124.917 120.400 -0.012 0.000 2.231 19 K HA 0.455 4.776 4.320 0.001 0.000 0.255 19 K C -0.734 175.903 176.600 0.062 0.000 1.108 19 K CA -0.551 55.754 56.287 0.030 0.000 0.997 19 K CB 0.444 32.971 32.500 0.045 0.000 1.549 19 K HN 0.705 nan 8.250 nan 0.000 0.419 20 L N 2.453 123.667 121.223 -0.013 0.000 2.455 20 L HA 0.088 4.429 4.340 0.001 0.000 0.272 20 L C 0.343 177.345 176.870 0.220 0.000 1.174 20 L CA 0.134 54.977 54.840 0.004 0.000 0.869 20 L CB 1.069 42.990 42.059 -0.231 0.000 1.130 20 L HN 0.528 nan 8.230 nan 0.000 0.474 21 S N 1.428 117.281 115.700 0.255 0.000 2.681 21 S HA 0.550 5.021 4.470 0.001 0.000 0.299 21 S C -0.672 174.073 174.600 0.242 0.000 1.113 21 S CA -0.604 57.730 58.200 0.223 0.000 1.013 21 S CB 2.113 65.392 63.200 0.132 0.000 1.076 21 S HN 0.771 nan 8.310 nan 0.000 0.534 22 c N 2.284 120.905 118.600 0.036 0.000 2.892 22 c HA 0.729 5.300 4.570 0.001 0.000 0.360 22 c C -0.244 173.757 174.090 -0.149 0.000 1.054 22 c CA -0.590 55.720 56.329 -0.031 0.000 1.326 22 c CB -1.106 41.298 42.510 -0.177 0.000 1.806 22 c HN 0.960 nan 8.230 nan 0.000 0.490 23 A N 4.404 127.162 122.820 -0.103 0.000 2.320 23 A HA 0.804 5.124 4.320 0.001 0.000 0.287 23 A C 0.445 177.975 177.584 -0.090 0.000 1.181 23 A CA 0.409 52.365 52.037 -0.134 0.000 0.831 23 A CB 0.596 19.548 19.000 -0.079 0.000 1.102 23 A HN 2.009 nan 8.150 nan 0.000 0.513 24 A N 2.324 125.065 122.820 -0.133 0.000 2.306 24 A HA 0.875 5.196 4.320 0.001 0.000 0.330 24 A C 0.184 177.830 177.584 0.103 0.000 1.146 24 A CA 0.128 52.210 52.037 0.074 0.000 0.827 24 A CB 0.759 19.871 19.000 0.186 0.000 1.178 24 A HN 2.179 nan 8.150 nan 0.000 0.490 25 S N -0.675 115.183 115.700 0.264 0.000 2.556 25 S HA 0.632 5.102 4.470 0.001 0.000 0.280 25 S C 0.090 174.853 174.600 0.272 0.000 1.141 25 S CA 0.144 58.463 58.200 0.197 0.000 0.883 25 S CB 0.911 64.158 63.200 0.077 0.000 1.103 25 S HN 2.659 nan 8.310 nan 0.000 0.453 26 G N 0.659 109.616 108.800 0.261 0.000 2.144 26 G HA2 0.158 4.119 3.960 0.001 0.000 0.218 26 G HA3 0.158 4.119 3.960 0.001 0.000 0.218 26 G C -0.279 174.844 174.900 0.372 0.000 0.988 26 G CA 0.502 45.730 45.100 0.212 0.000 0.659 26 G HN 2.152 nan 8.290 nan 0.000 0.522 27 F N -1.712 118.267 119.950 0.047 0.000 2.900 27 F HA 0.670 5.198 4.527 0.000 0.000 0.321 27 F C -1.352 174.535 175.800 0.147 0.000 1.160 27 F CA -2.250 55.805 58.000 0.093 0.000 0.890 27 F CB 0.385 39.433 39.000 0.081 0.000 1.334 27 F HN -0.002 nan 8.300 nan 0.000 0.459 28 D N 1.149 121.555 120.400 0.009 0.000 2.336 28 D HA 0.163 4.804 4.640 0.001 0.000 0.249 28 D C 0.645 176.783 176.300 -0.271 0.000 1.213 28 D CA 0.003 53.950 54.000 -0.088 0.000 0.870 28 D CB 0.293 41.121 40.800 0.048 0.000 1.076 28 D HN 0.527 nan 8.370 nan 0.000 0.483 29 Y N 3.208 123.222 120.300 -0.477 0.000 2.128 29 Y HA -0.170 4.380 4.550 0.001 0.000 0.284 29 Y C 1.190 177.032 175.900 -0.096 0.000 1.154 29 Y CA 0.982 58.827 58.100 -0.426 0.000 1.149 29 Y CB -0.488 37.806 38.460 -0.276 0.000 0.976 29 Y HN 0.309 nan 8.280 nan 0.000 0.505 30 S N 0.393 116.037 115.700 -0.093 0.000 2.695 30 S HA -0.012 4.459 4.470 0.001 0.000 0.250 30 S C 0.851 175.417 174.600 -0.057 0.000 1.355 30 S CA 0.135 58.275 58.200 -0.101 0.000 0.965 30 S CB 0.178 63.356 63.200 -0.036 0.000 0.987 30 S HN 0.357 nan 8.310 nan 0.000 0.576 31 R N -1.809 118.658 120.500 -0.056 0.000 4.024 31 R HA -0.213 4.127 4.340 0.001 0.000 0.372 31 R C -0.937 175.308 176.300 -0.091 0.000 1.192 31 R CA 1.494 57.550 56.100 -0.074 0.000 1.183 31 R CB -2.144 28.070 30.300 -0.144 0.000 1.672 31 R HN 0.685 nan 8.270 nan 0.000 0.571 32 Y N -1.180 119.139 120.300 0.032 0.000 2.364 32 Y HA 0.287 4.837 4.550 0.000 0.000 0.340 32 Y C 0.114 176.066 175.900 0.086 0.000 0.975 32 Y CA -1.150 57.029 58.100 0.131 0.000 1.089 32 Y CB 1.221 39.721 38.460 0.067 0.000 1.192 32 Y HN -0.104 nan 8.280 nan 0.000 0.454 33 W N 5.651 127.156 121.300 0.341 0.000 2.357 33 W HA 0.355 5.015 4.660 0.000 0.000 0.317 33 W C -0.755 175.852 176.519 0.148 0.000 1.101 33 W CA -0.754 56.700 57.345 0.181 0.000 1.380 33 W CB 0.430 29.998 29.460 0.180 0.000 1.266 33 W HN 0.209 nan 8.180 nan 0.000 0.419 34 M N 3.171 122.859 119.600 0.147 0.000 2.274 34 M HA 0.365 4.846 4.480 0.001 0.000 0.344 34 M C 0.565 176.930 176.300 0.108 0.000 1.161 34 M CA -0.262 55.089 55.300 0.085 0.000 1.126 34 M CB 0.988 33.587 32.600 -0.002 0.000 1.522 34 M HN 0.456 nan 8.290 nan 0.000 0.461 35 S N 1.048 116.789 115.700 0.068 0.000 2.794 35 S HA 0.829 5.299 4.470 0.001 0.000 0.299 35 S C -1.921 172.663 174.600 -0.027 0.000 1.179 35 S CA -0.851 57.465 58.200 0.193 0.000 0.838 35 S CB 1.700 65.248 63.200 0.579 0.000 1.206 35 S HN 0.687 nan 8.310 nan 0.000 0.523 36 W N -0.380 120.964 121.300 0.074 0.000 3.032 36 W HA 0.740 5.401 4.660 0.002 0.000 0.335 36 W C -1.412 175.016 176.519 -0.152 0.000 1.154 36 W CA -0.615 56.697 57.345 -0.055 0.000 1.204 36 W CB 2.312 31.668 29.460 -0.172 0.000 1.416 36 W HN 0.625 nan 8.180 nan 0.000 0.521 37 V N 2.832 122.849 119.914 0.172 0.000 2.888 37 V HA 0.596 4.717 4.120 0.001 0.000 0.309 37 V C -0.556 175.559 176.094 0.034 0.000 1.114 37 V CA -1.326 60.996 62.300 0.038 0.000 0.940 37 V CB 2.072 33.892 31.823 -0.005 0.000 1.021 37 V HN 0.579 nan 8.190 nan 0.000 0.426 38 R N 3.053 123.448 120.500 -0.175 0.000 2.740 38 R HA 0.783 5.123 4.340 0.001 0.000 0.282 38 R C -1.083 175.165 176.300 -0.086 0.000 0.969 38 R CA -0.830 55.072 56.100 -0.330 0.000 0.918 38 R CB 2.489 32.231 30.300 -0.931 0.000 1.175 38 R HN 0.705 nan 8.270 nan 0.000 0.464 39 Q N 2.268 122.027 119.800 -0.068 0.000 2.341 39 Q HA 0.484 4.825 4.340 0.001 0.000 0.268 39 Q C -1.285 174.719 176.000 0.007 0.000 1.013 39 Q CA -0.626 55.187 55.803 0.016 0.000 0.798 39 Q CB 2.061 30.841 28.738 0.070 0.000 1.253 39 Q HN 0.817 nan 8.270 nan 0.000 0.457 40 A N 5.463 128.303 122.820 0.033 0.000 2.366 40 A HA 0.464 4.784 4.320 0.001 0.000 0.272 40 A C -2.302 175.304 177.584 0.036 0.000 1.135 40 A CA -1.447 50.618 52.037 0.047 0.000 0.804 40 A CB 0.025 19.059 19.000 0.056 0.000 1.064 40 A HN 0.623 nan 8.150 nan 0.000 0.499 41 P HA 0.054 nan 4.420 nan 0.000 0.252 41 P C 1.211 178.529 177.300 0.030 0.000 1.147 41 P CA 2.377 65.491 63.100 0.023 0.000 0.779 41 P CB 0.192 31.909 31.700 0.028 0.000 0.733 42 G N 2.748 111.562 108.800 0.024 0.000 2.454 42 G HA2 -0.238 3.722 3.960 0.001 0.000 0.225 42 G HA3 -0.238 3.722 3.960 0.001 0.000 0.225 42 G C 0.459 175.376 174.900 0.028 0.000 1.138 42 G CA -0.144 44.971 45.100 0.026 0.000 0.667 42 G HN 0.472 nan 8.290 nan 0.000 0.512 43 K N 1.523 121.944 120.400 0.035 0.000 2.233 43 K HA 0.522 4.842 4.320 0.001 0.000 0.239 43 K C 1.465 178.091 176.600 0.042 0.000 1.064 43 K CA 0.268 56.579 56.287 0.039 0.000 0.884 43 K CB -0.268 32.259 32.500 0.045 0.000 1.166 43 K HN 0.436 nan 8.250 nan 0.000 0.512 44 G N -0.131 108.699 108.800 0.050 0.000 2.783 44 G HA2 0.417 4.377 3.960 0.001 0.000 0.182 44 G HA3 0.417 4.377 3.960 0.001 0.000 0.182 44 G C -0.641 174.306 174.900 0.078 0.000 1.516 44 G CA -0.358 44.777 45.100 0.059 0.000 1.079 44 G HN 0.245 nan 8.290 nan 0.000 0.573 45 L N -1.184 120.100 121.223 0.102 0.000 2.334 45 L HA 0.656 4.997 4.340 0.001 0.000 0.273 45 L C -0.332 176.607 176.870 0.114 0.000 1.013 45 L CA -0.709 54.214 54.840 0.137 0.000 0.816 45 L CB 1.882 44.075 42.059 0.224 0.000 1.278 45 L HN 0.359 nan 8.230 nan 0.000 0.431 46 K N 1.152 121.604 120.400 0.087 0.000 2.637 46 K HA 0.245 4.565 4.320 0.001 0.000 0.248 46 K C -1.649 174.991 176.600 0.067 0.000 0.971 46 K CA -0.504 55.836 56.287 0.089 0.000 0.858 46 K CB 1.668 34.201 32.500 0.054 0.000 1.170 46 K HN 0.556 nan 8.250 nan 0.000 0.443 47 W N 5.725 127.011 121.300 -0.023 0.000 2.295 47 W HA -0.021 4.639 4.660 0.001 0.000 0.335 47 W C -0.012 176.484 176.519 -0.037 0.000 1.351 47 W CA 0.014 57.343 57.345 -0.027 0.000 1.273 47 W CB 0.333 29.855 29.460 0.104 0.000 1.214 47 W HN 0.543 nan 8.180 nan 0.000 0.563 48 I N 4.461 124.509 120.570 -0.871 0.000 2.956 48 I HA 0.340 4.510 4.170 0.001 0.000 0.233 48 I C 1.387 176.541 176.117 -1.604 0.000 1.054 48 I CA 1.248 61.922 61.300 -1.042 0.000 1.456 48 I CB -1.385 36.032 38.000 -0.971 0.000 1.297 48 I HN 0.551 nan 8.210 nan 0.000 0.448 49 G N 0.245 108.229 108.800 -1.360 0.000 2.975 49 G HA2 0.622 4.583 3.960 0.001 0.000 0.291 49 G HA3 0.622 4.583 3.960 0.001 0.000 0.291 49 G C -1.518 173.366 174.900 -0.026 0.000 1.334 49 G CA -0.255 44.191 45.100 -1.089 0.000 0.843 49 G HN 0.348 nan 8.290 nan 0.000 0.548 50 E N -1.595 118.740 120.200 0.224 0.000 2.381 50 E HA 0.532 4.883 4.350 0.001 0.000 0.286 50 E C -1.926 174.769 176.600 0.159 0.000 0.960 50 E CA -0.857 55.775 56.400 0.387 0.000 0.793 50 E CB 2.440 32.507 29.700 0.612 0.000 1.225 50 E HN 0.620 nan 8.360 nan 0.000 0.420 51 I N 3.804 124.403 120.570 0.047 0.000 2.503 51 I HA 0.243 4.413 4.170 0.001 0.000 0.282 51 I C -0.357 175.493 176.117 -0.446 0.000 1.059 51 I CA -0.743 60.474 61.300 -0.139 0.000 1.081 51 I CB 0.902 38.879 38.000 -0.039 0.000 1.210 51 I HN 0.780 nan 8.210 nan 0.000 0.450 52 N N 7.903 125.978 118.700 -1.042 0.000 2.207 52 N HA 0.020 4.761 4.740 0.001 0.000 0.220 52 N C -2.165 172.861 175.510 -0.806 0.000 1.303 52 N CA -0.369 51.624 53.050 -1.762 0.000 0.875 52 N CB -0.028 37.304 38.487 -1.925 0.000 1.094 52 N HN 0.308 nan 8.380 nan 0.000 0.435 53 P HA -0.191 nan 4.420 nan 0.000 0.208 53 P C 1.330 178.496 177.300 -0.224 0.000 1.180 53 P CA 2.297 65.194 63.100 -0.338 0.000 0.935 53 P CB -0.238 31.333 31.700 -0.215 0.000 0.785 54 V N -2.932 116.874 119.914 -0.180 0.000 3.546 54 V HA -0.059 4.062 4.120 0.001 0.000 0.272 54 V C 0.655 176.687 176.094 -0.104 0.000 1.228 54 V CA 0.814 63.052 62.300 -0.104 0.000 1.184 54 V CB -2.192 29.588 31.823 -0.072 0.000 0.886 54 V HN 0.370 nan 8.190 nan 0.000 0.508 55 S N -0.294 115.307 115.700 -0.165 0.000 3.419 55 S HA -0.275 4.196 4.470 0.001 0.000 0.350 55 S C 1.017 175.564 174.600 -0.087 0.000 1.128 55 S CA 1.120 59.243 58.200 -0.128 0.000 0.999 55 S CB -2.864 60.313 63.200 -0.038 0.000 0.923 55 S HN 1.855 nan 8.310 nan 0.000 0.522 56 S N -1.281 114.355 115.700 -0.106 0.000 2.671 56 S HA 0.441 4.911 4.470 0.001 0.000 0.220 56 S C 0.345 174.920 174.600 -0.042 0.000 0.951 56 S CA 0.217 58.386 58.200 -0.052 0.000 0.932 56 S CB 0.065 63.242 63.200 -0.038 0.000 0.777 56 S HN 0.687 nan 8.310 nan 0.000 0.508 57 T N 1.904 116.406 114.554 -0.086 0.000 3.041 57 T HA 0.605 4.956 4.350 0.001 0.000 0.321 57 T C -1.148 173.536 174.700 -0.027 0.000 1.184 57 T CA -0.595 61.487 62.100 -0.029 0.000 1.050 57 T CB 1.524 70.387 68.868 -0.008 0.000 1.159 57 T HN 0.295 nan 8.240 nan 0.000 0.469 58 I N 3.598 124.228 120.570 0.100 0.000 2.654 58 I HA 0.282 4.452 4.170 0.001 0.000 0.282 58 I C -1.396 174.892 176.117 0.285 0.000 1.258 58 I CA -0.943 60.445 61.300 0.147 0.000 1.088 58 I CB 1.662 39.791 38.000 0.215 0.000 1.316 58 I HN 0.502 nan 8.210 nan 0.000 0.448 59 N N 5.341 124.198 118.700 0.262 0.000 2.314 59 N HA 0.601 5.342 4.740 0.001 0.000 0.304 59 N C -1.293 174.394 175.510 0.295 0.000 1.073 59 N CA -0.656 52.641 53.050 0.412 0.000 0.822 59 N CB 1.865 40.584 38.487 0.387 0.000 1.280 59 N HN 0.260 nan 8.380 nan 0.000 0.489 60 Y N -0.581 119.796 120.300 0.128 0.000 2.596 60 Y HA 0.475 5.026 4.550 0.001 0.000 0.326 60 Y C 1.457 177.352 175.900 -0.010 0.000 1.167 60 Y CA -0.955 57.093 58.100 -0.087 0.000 1.246 60 Y CB 0.387 38.873 38.460 0.044 0.000 1.347 60 Y HN 0.406 nan 8.280 nan 0.000 0.515 61 T N 1.048 115.620 114.554 0.030 0.000 2.788 61 T HA 0.268 4.619 4.350 0.001 0.000 0.287 61 T C -2.505 172.330 174.700 0.225 0.000 1.007 61 T CA -1.882 60.324 62.100 0.178 0.000 1.005 61 T CB 0.233 69.155 68.868 0.090 0.000 1.012 61 T HN 0.266 nan 8.240 nan 0.000 0.530 62 P HA 0.123 nan 4.420 nan 0.000 0.254 62 P C -0.468 176.902 177.300 0.118 0.000 1.467 62 P CA 0.019 63.203 63.100 0.141 0.000 1.281 62 P CB -0.314 31.456 31.700 0.117 0.000 1.754 63 S N 2.377 118.146 115.700 0.115 0.000 2.618 63 S HA 0.519 4.989 4.470 0.001 0.000 0.284 63 S C 0.395 174.972 174.600 -0.038 0.000 1.102 63 S CA -0.639 57.585 58.200 0.041 0.000 0.984 63 S CB 0.367 63.625 63.200 0.096 0.000 1.280 63 S HN 0.064 nan 8.310 nan 0.000 0.525 64 L N 0.135 121.285 121.223 -0.121 0.000 2.719 64 L HA 0.466 4.807 4.340 0.001 0.000 0.182 64 L C 1.792 178.586 176.870 -0.127 0.000 1.940 64 L CA -1.078 53.694 54.840 -0.113 0.000 2.839 64 L CB -0.139 41.840 42.059 -0.134 0.000 2.949 64 L HN 0.502 nan 8.230 nan 0.000 0.669 65 K N 0.495 120.819 120.400 -0.127 0.000 2.005 65 K HA 0.017 4.337 4.320 0.001 0.000 0.214 65 K C 0.258 176.756 176.600 -0.170 0.000 1.030 65 K CA 1.246 57.458 56.287 -0.126 0.000 0.955 65 K CB -0.446 31.998 32.500 -0.093 0.000 0.767 65 K HN 0.351 nan 8.250 nan 0.000 0.446 66 D N 0.695 121.007 120.400 -0.146 0.000 2.892 66 D HA 0.060 4.701 4.640 0.001 0.000 0.291 66 D C 0.894 177.109 176.300 -0.142 0.000 1.341 66 D CA -0.144 53.773 54.000 -0.138 0.000 0.844 66 D CB 0.882 41.631 40.800 -0.085 0.000 1.093 66 D HN -0.038 nan 8.370 nan 0.000 0.480 67 K N 0.406 120.661 120.400 -0.241 0.000 2.009 67 K HA -0.050 4.271 4.320 0.001 0.000 0.210 67 K C -0.127 176.295 176.600 -0.296 0.000 1.049 67 K CA 1.200 57.252 56.287 -0.392 0.000 0.929 67 K CB -0.174 31.893 32.500 -0.721 0.000 0.714 67 K HN 0.169 nan 8.250 nan 0.000 0.440 68 F N -0.299 119.657 119.950 0.011 0.000 2.432 68 F HA 0.489 5.017 4.527 0.001 0.000 0.329 68 F C 0.205 176.103 175.800 0.164 0.000 1.076 68 F CA -1.192 56.875 58.000 0.113 0.000 1.018 68 F CB 1.395 40.554 39.000 0.265 0.000 1.201 68 F HN -0.254 nan 8.300 nan 0.000 0.489 69 I N 3.798 124.638 120.570 0.451 0.000 2.700 69 I HA 0.207 4.377 4.170 0.001 0.000 0.272 69 I C -0.887 175.427 176.117 0.329 0.000 1.293 69 I CA -0.076 61.440 61.300 0.361 0.000 0.989 69 I CB 0.783 38.882 38.000 0.166 0.000 1.301 69 I HN 0.426 nan 8.210 nan 0.000 0.525 70 I N 3.529 124.322 120.570 0.373 0.000 2.575 70 I HA 0.348 4.519 4.170 0.001 0.000 0.285 70 I C 0.733 177.009 176.117 0.264 0.000 1.085 70 I CA 0.345 61.796 61.300 0.251 0.000 1.403 70 I CB 1.335 39.397 38.000 0.102 0.000 1.409 70 I HN 0.576 nan 8.210 nan 0.000 0.557 71 S N 5.963 121.851 115.700 0.314 0.000 2.752 71 S HA 0.787 5.258 4.470 0.001 0.000 0.284 71 S C -0.995 173.821 174.600 0.360 0.000 1.189 71 S CA -1.065 57.298 58.200 0.272 0.000 0.835 71 S CB 2.682 66.013 63.200 0.219 0.000 1.192 71 S HN 0.836 nan 8.310 nan 0.000 0.506 72 R N 0.281 120.973 120.500 0.321 0.000 2.629 72 R HA 0.534 4.875 4.340 0.001 0.000 0.266 72 R C -2.579 173.910 176.300 0.314 0.000 1.051 72 R CA -0.449 55.862 56.100 0.351 0.000 0.895 72 R CB 1.371 31.839 30.300 0.280 0.000 1.246 72 R HN 0.704 nan 8.270 nan 0.000 0.459 73 D N 1.682 122.274 120.400 0.320 0.000 2.432 73 D HA 0.264 4.905 4.640 0.001 0.000 0.265 73 D C -0.116 176.285 176.300 0.169 0.000 1.160 73 D CA -0.567 53.574 54.000 0.235 0.000 0.911 73 D CB 0.821 41.788 40.800 0.278 0.000 1.052 73 D HN 0.490 nan 8.370 nan 0.000 0.508 74 N N 2.245 121.068 118.700 0.207 0.000 2.513 74 N HA -0.137 4.604 4.740 0.001 0.000 0.187 74 N C 1.450 177.029 175.510 0.115 0.000 1.056 74 N CA 0.789 53.987 53.050 0.247 0.000 0.907 74 N CB 0.042 38.647 38.487 0.195 0.000 0.954 74 N HN 0.529 nan 8.380 nan 0.000 0.445 75 A N 0.135 123.003 122.820 0.080 0.000 2.167 75 A HA 0.021 4.342 4.320 0.001 0.000 0.214 75 A C 1.536 179.131 177.584 0.019 0.000 1.151 75 A CA 0.910 52.975 52.037 0.048 0.000 0.735 75 A CB 0.118 19.148 19.000 0.050 0.000 0.802 75 A HN 0.163 nan 8.150 nan 0.000 0.467 76 K N -0.566 119.831 120.400 -0.005 0.000 2.564 76 K HA 0.152 4.473 4.320 0.001 0.000 0.201 76 K C -0.879 175.601 176.600 -0.201 0.000 1.086 76 K CA 0.054 56.308 56.287 -0.056 0.000 1.062 76 K CB 0.594 33.093 32.500 -0.001 0.000 0.849 76 K HN 0.211 nan 8.250 nan 0.000 0.529 77 D N 1.406 121.632 120.400 -0.290 0.000 2.739 77 D HA -0.175 4.466 4.640 0.001 0.000 0.230 77 D C -0.782 174.852 176.300 -1.111 0.000 1.167 77 D CA 1.420 54.920 54.000 -0.833 0.000 0.640 77 D CB -0.930 39.567 40.800 -0.505 0.000 1.045 77 D HN 0.119 nan 8.370 nan 0.000 0.421 78 T N -0.013 114.121 114.554 -0.699 0.000 2.829 78 T HA 0.562 4.912 4.350 0.001 0.000 0.280 78 T C -0.146 174.280 174.700 -0.455 0.000 0.999 78 T CA -0.836 60.922 62.100 -0.571 0.000 0.983 78 T CB 1.987 70.567 68.868 -0.480 0.000 0.968 78 T HN 0.103 nan 8.240 nan 0.000 0.446 79 L N 3.388 124.399 121.223 -0.352 0.000 2.343 79 L HA 0.678 5.019 4.340 0.001 0.000 0.275 79 L C -1.529 175.259 176.870 -0.136 0.000 1.056 79 L CA -0.462 54.319 54.840 -0.099 0.000 0.804 79 L CB 0.447 42.432 42.059 -0.124 0.000 1.203 79 L HN 0.647 nan 8.230 nan 0.000 0.440 80 Y N 3.900 124.462 120.300 0.438 0.000 2.633 80 Y HA 0.769 5.319 4.550 0.001 0.000 0.339 80 Y C -0.966 175.232 175.900 0.498 0.000 1.045 80 Y CA -0.937 57.430 58.100 0.445 0.000 1.098 80 Y CB 1.992 40.590 38.460 0.231 0.000 1.296 80 Y HN 0.578 nan 8.280 nan 0.000 0.494 81 L N 1.608 123.022 121.223 0.318 0.000 2.710 81 L HA 0.389 4.730 4.340 0.001 0.000 0.262 81 L C -1.865 174.978 176.870 -0.045 0.000 0.940 81 L CA -0.325 54.447 54.840 -0.114 0.000 0.944 81 L CB 1.880 43.316 42.059 -1.038 0.000 1.348 81 L HN 0.674 nan 8.230 nan 0.000 0.425 82 Q N 5.583 125.410 119.800 0.045 0.000 2.316 82 Q HA 0.741 5.081 4.340 0.001 0.000 0.264 82 Q C -1.184 174.872 176.000 0.094 0.000 0.987 82 Q CA -0.561 55.271 55.803 0.049 0.000 0.852 82 Q CB 2.821 31.592 28.738 0.055 0.000 1.287 82 Q HN 0.604 nan 8.270 nan 0.000 0.448 83 I N 1.661 122.266 120.570 0.058 0.000 2.436 83 I HA 0.345 4.515 4.170 0.001 0.000 0.289 83 I C -0.161 175.960 176.117 0.007 0.000 1.010 83 I CA -0.651 60.703 61.300 0.090 0.000 1.098 83 I CB 1.880 39.952 38.000 0.119 0.000 1.266 83 I HN 0.578 nan 8.210 nan 0.000 0.434 84 S N 4.068 119.752 115.700 -0.028 0.000 2.621 84 S HA 0.535 5.005 4.470 0.001 0.000 0.302 84 S C -0.213 174.347 174.600 -0.067 0.000 1.093 84 S CA -0.876 57.298 58.200 -0.044 0.000 1.017 84 S CB 1.599 64.771 63.200 -0.046 0.000 1.077 84 S HN 0.654 nan 8.310 nan 0.000 0.517 85 K N 0.336 120.704 120.400 -0.053 0.000 3.730 85 K HA -0.133 4.188 4.320 0.001 0.000 0.276 85 K C 0.224 176.791 176.600 -0.057 0.000 0.904 85 K CA 0.574 56.829 56.287 -0.053 0.000 0.741 85 K CB -2.052 30.410 32.500 -0.062 0.000 1.542 85 K HN 0.860 nan 8.250 nan 0.000 0.446 86 V N -0.816 119.074 119.914 -0.040 0.000 2.811 86 V HA 0.491 4.612 4.120 0.001 0.000 0.302 86 V C 0.564 176.648 176.094 -0.017 0.000 1.063 86 V CA -0.324 61.959 62.300 -0.029 0.000 1.088 86 V CB 1.241 33.051 31.823 -0.022 0.000 0.982 86 V HN 0.560 nan 8.190 nan 0.000 0.485 87 R N 1.904 122.401 120.500 -0.005 0.000 2.799 87 R HA 0.551 4.891 4.340 0.001 0.000 0.270 87 R C 1.118 177.433 176.300 0.024 0.000 1.010 87 R CA -0.084 56.018 56.100 0.004 0.000 0.916 87 R CB 1.336 31.634 30.300 -0.005 0.000 1.228 87 R HN 0.825 nan 8.270 nan 0.000 0.469 88 S N 0.239 115.956 115.700 0.028 0.000 2.413 88 S HA -0.265 4.205 4.470 0.001 0.000 0.237 88 S C 1.019 175.652 174.600 0.054 0.000 1.044 88 S CA 1.943 60.168 58.200 0.042 0.000 1.024 88 S CB -0.445 62.778 63.200 0.038 0.000 0.829 88 S HN 0.748 nan 8.310 nan 0.000 0.475 89 E N 1.422 121.653 120.200 0.052 0.000 2.401 89 E HA -0.001 4.350 4.350 0.001 0.000 0.199 89 E C 0.895 177.559 176.600 0.106 0.000 1.023 89 E CA 1.033 57.474 56.400 0.068 0.000 0.859 89 E CB -0.313 29.420 29.700 0.055 0.000 0.780 89 E HN 0.630 nan 8.360 nan 0.000 0.523 90 D N -0.629 119.837 120.400 0.109 0.000 2.328 90 D HA 0.019 4.660 4.640 0.001 0.000 0.221 90 D C -0.412 175.982 176.300 0.157 0.000 1.072 90 D CA 0.321 54.427 54.000 0.177 0.000 0.850 90 D CB 0.317 41.197 40.800 0.133 0.000 0.922 90 D HN -0.083 nan 8.370 nan 0.000 0.516 91 T N 1.162 115.781 114.554 0.110 0.000 2.794 91 T HA 0.679 5.030 4.350 0.001 0.000 0.304 91 T C -0.034 174.734 174.700 0.114 0.000 0.973 91 T CA -0.296 61.849 62.100 0.076 0.000 0.972 91 T CB 0.822 69.723 68.868 0.055 0.000 0.952 91 T HN 0.094 nan 8.240 nan 0.000 0.509 92 A N 3.167 126.089 122.820 0.170 0.000 2.493 92 A HA 0.742 5.062 4.320 0.001 0.000 0.300 92 A C -1.864 175.838 177.584 0.197 0.000 1.152 92 A CA -0.831 51.309 52.037 0.171 0.000 0.643 92 A CB 0.736 19.843 19.000 0.178 0.000 1.316 92 A HN 0.584 nan 8.150 nan 0.000 0.469 93 L N 0.791 122.051 121.223 0.063 0.000 2.276 93 L HA 0.564 4.904 4.340 0.001 0.000 0.286 93 L C -1.347 175.490 176.870 -0.055 0.000 1.061 93 L CA -0.023 54.770 54.840 -0.079 0.000 0.807 93 L CB -0.136 41.733 42.059 -0.317 0.000 1.177 93 L HN 0.522 nan 8.230 nan 0.000 0.429 94 Y N 5.532 125.675 120.300 -0.261 0.000 2.417 94 Y HA 0.378 4.928 4.550 0.001 0.000 0.336 94 Y C -0.774 175.192 175.900 0.111 0.000 0.961 94 Y CA -0.771 57.277 58.100 -0.086 0.000 1.215 94 Y CB 0.721 39.135 38.460 -0.076 0.000 1.120 94 Y HN 0.476 nan 8.280 nan 0.000 0.499 95 Y N 1.947 122.489 120.300 0.402 0.000 2.352 95 Y HA 0.440 4.991 4.550 0.001 0.000 0.326 95 Y C 0.305 176.421 175.900 0.360 0.000 1.166 95 Y CA -1.795 56.541 58.100 0.392 0.000 1.182 95 Y CB 1.032 39.764 38.460 0.454 0.000 1.216 95 Y HN 0.573 nan 8.280 nan 0.000 0.474 96 c N 1.012 119.744 118.600 0.219 0.000 2.301 96 c HA 0.980 5.551 4.570 0.001 0.000 0.323 96 c C 0.233 174.259 174.090 -0.108 0.000 1.265 96 c CA -0.871 55.245 56.329 -0.355 0.000 1.503 96 c CB -0.629 41.276 42.510 -1.008 0.000 2.195 96 c HN 0.994 nan 8.230 nan 0.000 0.477 97 A N 4.139 126.903 122.820 -0.094 0.000 2.261 97 A HA 0.917 5.237 4.320 0.001 0.000 0.323 97 A C -0.181 177.398 177.584 -0.008 0.000 1.107 97 A CA -0.778 51.222 52.037 -0.061 0.000 0.883 97 A CB 0.903 19.767 19.000 -0.226 0.000 1.251 97 A HN 0.994 nan 8.150 nan 0.000 0.502 98 R N 0.604 121.107 120.500 0.004 0.000 2.494 98 R HA 0.605 4.946 4.340 0.001 0.000 0.305 98 R C -1.748 174.644 176.300 0.154 0.000 0.959 98 R CA -0.411 55.710 56.100 0.034 0.000 0.864 98 R CB 0.781 30.979 30.300 -0.170 0.000 1.159 98 R HN 0.703 nan 8.270 nan 0.000 0.446 99 L N 4.380 125.798 121.223 0.326 0.000 2.334 99 L HA 0.565 4.905 4.340 0.001 0.000 0.275 99 L C -0.759 176.401 176.870 0.483 0.000 1.036 99 L CA -0.682 54.394 54.840 0.393 0.000 0.807 99 L CB 1.364 43.690 42.059 0.445 0.000 1.231 99 L HN 0.680 nan 8.230 nan 0.000 0.438 100 Y N 1.699 121.991 120.300 -0.012 0.000 2.958 100 Y HA 0.530 5.081 4.550 0.002 0.000 0.315 100 Y C -1.426 173.647 175.900 -1.379 0.000 1.541 100 Y CA -0.869 56.883 58.100 -0.580 0.000 1.087 100 Y CB 1.746 40.080 38.460 -0.211 0.000 1.593 100 Y HN 0.461 nan 8.280 nan 0.000 0.446 101 Y N -1.308 118.058 120.300 -1.556 0.000 2.725 101 Y HA 0.793 5.344 4.550 0.001 0.000 0.333 101 Y C -0.155 175.327 175.900 -0.698 0.000 1.242 101 Y CA -0.736 56.460 58.100 -1.507 0.000 1.059 101 Y CB 0.863 38.387 38.460 -1.561 0.000 1.306 101 Y HN 0.660 nan 8.280 nan 0.000 0.454 102 G N -0.259 108.337 108.800 -0.340 0.000 2.968 102 G HA2 0.075 4.035 3.960 0.001 0.000 0.206 102 G HA3 0.075 4.035 3.960 0.001 0.000 0.206 102 G C -0.007 174.889 174.900 -0.007 0.000 2.051 102 G CA -0.221 44.777 45.100 -0.170 0.000 0.773 102 G HN 0.634 nan 8.290 nan 0.000 0.741 103 Y N 1.206 121.500 120.300 -0.009 0.000 2.465 103 Y HA 0.130 4.681 4.550 0.001 0.000 0.289 103 Y C 2.346 178.221 175.900 -0.042 0.000 1.150 103 Y CA 1.056 59.125 58.100 -0.051 0.000 1.293 103 Y CB -0.038 38.330 38.460 -0.153 0.000 0.977 103 Y HN 0.560 nan 8.280 nan 0.000 0.556 104 G N -3.330 105.558 108.800 0.146 0.000 2.977 104 G HA2 -0.199 3.761 3.960 0.001 0.000 0.211 104 G HA3 -0.199 3.761 3.960 0.001 0.000 0.211 104 G C -0.101 174.953 174.900 0.256 0.000 0.994 104 G CA -0.560 44.555 45.100 0.026 0.000 0.795 104 G HN 0.088 nan 8.290 nan 0.000 0.518 105 Y N 2.117 122.440 120.300 0.039 0.000 2.889 105 Y HA 0.427 4.977 4.550 0.001 0.000 0.367 105 Y C 0.777 176.709 175.900 0.054 0.000 1.197 105 Y CA -2.001 56.138 58.100 0.064 0.000 1.993 105 Y CB -1.550 36.943 38.460 0.054 0.000 2.112 105 Y HN 0.233 nan 8.280 nan 0.000 0.413 106 W N 1.455 122.658 121.300 -0.162 0.000 2.850 106 W HA -0.140 4.520 4.660 0.001 0.000 0.294 106 W C 0.268 176.616 176.519 -0.284 0.000 0.872 106 W CA 0.278 57.423 57.345 -0.334 0.000 1.109 106 W CB -0.644 28.543 29.460 -0.456 0.000 1.103 106 W HN 0.390 nan 8.180 nan 0.000 0.514 107 Y N -0.720 119.563 120.300 -0.029 0.000 2.665 107 Y HA 0.729 5.280 4.550 0.001 0.000 0.336 107 Y C -0.951 174.788 175.900 -0.268 0.000 1.085 107 Y CA -3.793 54.241 58.100 -0.111 0.000 1.096 107 Y CB 0.221 38.690 38.460 0.015 0.000 1.301 107 Y HN 0.184 nan 8.280 nan 0.000 0.493 108 F N 2.017 122.093 119.950 0.209 0.000 2.334 108 F HA 0.250 4.777 4.527 0.001 0.000 0.365 108 F C 1.108 176.864 175.800 -0.073 0.000 1.124 108 F CA -0.322 57.608 58.000 -0.118 0.000 1.166 108 F CB 0.532 39.142 39.000 -0.651 0.000 1.355 108 F HN 0.725 nan 8.300 nan 0.000 0.532 109 D N 2.231 122.766 120.400 0.225 0.000 2.106 109 D HA -0.131 4.510 4.640 0.001 0.000 0.194 109 D C 0.113 176.430 176.300 0.029 0.000 0.988 109 D CA 1.560 55.621 54.000 0.102 0.000 0.845 109 D CB 0.285 41.239 40.800 0.256 0.000 0.990 109 D HN 0.114 nan 8.370 nan 0.000 0.448 110 V N 1.072 120.988 119.914 0.003 0.000 2.325 110 V HA 0.265 4.385 4.120 0.001 0.000 0.280 110 V C -0.977 175.168 176.094 0.086 0.000 1.016 110 V CA -0.764 61.537 62.300 0.001 0.000 0.818 110 V CB 0.669 32.386 31.823 -0.176 0.000 1.019 110 V HN 0.191 nan 8.190 nan 0.000 0.434 111 W N 3.059 124.291 121.300 -0.113 0.000 2.238 111 W HA 0.602 5.263 4.660 0.000 0.000 0.321 111 W C 1.189 177.630 176.519 -0.131 0.000 1.293 111 W CA 0.221 57.487 57.345 -0.133 0.000 1.204 111 W CB 0.404 29.706 29.460 -0.264 0.000 1.167 111 W HN 0.703 nan 8.180 nan 0.000 0.553 112 G N 1.110 110.021 108.800 0.185 0.000 2.479 112 G HA2 0.326 4.287 3.960 0.001 0.000 0.275 112 G HA3 0.326 4.287 3.960 0.001 0.000 0.275 112 G C 0.907 175.897 174.900 0.150 0.000 1.421 112 G CA 0.035 45.207 45.100 0.119 0.000 1.059 112 G HN 0.664 nan 8.290 nan 0.000 0.535 113 A N -1.234 121.677 122.820 0.151 0.000 1.822 113 A HA 0.537 4.857 4.320 0.001 0.000 0.214 113 A C 1.374 179.143 177.584 0.308 0.000 1.245 113 A CA 2.230 54.360 52.037 0.154 0.000 0.608 113 A CB -0.908 18.149 19.000 0.095 0.000 0.896 113 A HN 2.326 nan 8.150 nan 0.000 0.457 114 G N -4.093 104.868 108.800 0.267 0.000 2.341 114 G HA2 0.515 4.475 3.960 0.001 0.000 0.293 114 G HA3 0.515 4.475 3.960 0.001 0.000 0.293 114 G C -0.832 174.127 174.900 0.098 0.000 1.298 114 G CA 0.373 45.582 45.100 0.181 0.000 0.868 114 G HN 1.169 nan 8.290 nan 0.000 0.540 115 T N -0.741 113.828 114.554 0.025 0.000 3.343 115 T HA 0.597 4.948 4.350 0.001 0.000 0.383 115 T C -0.935 173.736 174.700 -0.048 0.000 1.615 115 T CA 0.201 62.307 62.100 0.009 0.000 1.153 115 T CB 1.348 70.254 68.868 0.062 0.000 1.434 115 T HN 0.950 nan 8.240 nan 0.000 0.476 116 T N 3.038 117.538 114.554 -0.091 0.000 2.888 116 T HA 0.739 5.090 4.350 0.001 0.000 0.284 116 T C -0.713 173.888 174.700 -0.164 0.000 1.017 116 T CA -0.611 61.418 62.100 -0.118 0.000 1.022 116 T CB 1.581 70.377 68.868 -0.119 0.000 1.013 116 T HN 0.483 nan 8.240 nan 0.000 0.465 117 V N 3.189 122.982 119.914 -0.201 0.000 2.483 117 V HA 0.578 4.698 4.120 0.001 0.000 0.297 117 V C -0.079 175.935 176.094 -0.133 0.000 1.027 117 V CA -0.902 61.263 62.300 -0.226 0.000 0.855 117 V CB 1.925 33.492 31.823 -0.427 0.000 0.995 117 V HN 1.125 nan 8.190 nan 0.000 0.424 118 T N 1.823 116.319 114.554 -0.095 0.000 2.792 118 T HA 0.711 5.061 4.350 0.001 0.000 0.280 118 T C -0.629 174.076 174.700 0.009 0.000 0.990 118 T CA -0.724 61.353 62.100 -0.038 0.000 0.960 118 T CB 1.483 70.299 68.868 -0.088 0.000 0.939 118 T HN 0.286 nan 8.240 nan 0.000 0.439 119 V N 2.739 122.674 119.914 0.035 0.000 2.383 119 V HA 0.781 4.901 4.120 0.001 0.000 0.275 119 V C 0.407 176.554 176.094 0.088 0.000 1.036 119 V CA -0.394 61.933 62.300 0.044 0.000 0.889 119 V CB 0.437 32.277 31.823 0.028 0.000 0.985 119 V HN 1.149 nan 8.190 nan 0.000 0.459 120 S N 2.858 118.619 115.700 0.102 0.000 2.615 120 S HA 0.364 4.835 4.470 0.001 0.000 0.268 120 S C 0.405 175.049 174.600 0.073 0.000 1.146 120 S CA -0.071 58.196 58.200 0.110 0.000 0.818 120 S CB 2.007 65.345 63.200 0.231 0.000 1.111 120 S HN 0.587 nan 8.310 nan 0.000 0.465 121 S N 1.123 116.836 115.700 0.021 0.000 2.575 121 S HA 0.425 4.896 4.470 0.001 0.000 0.215 121 S C 1.004 175.589 174.600 -0.026 0.000 0.966 121 S CA 0.260 58.458 58.200 -0.003 0.000 0.911 121 S CB -0.137 63.049 63.200 -0.023 0.000 0.780 121 S HN 0.922 nan 8.310 nan 0.000 0.514 122 A N 2.250 125.039 122.820 -0.052 0.000 2.250 122 A HA 0.304 4.625 4.320 0.001 0.000 0.284 122 A C 0.388 177.967 177.584 -0.008 0.000 1.269 122 A CA 0.333 52.287 52.037 -0.139 0.000 0.834 122 A CB 0.169 18.895 19.000 -0.456 0.000 1.146 122 A HN 0.375 nan 8.150 nan 0.000 0.509 123 K N -0.411 119.989 120.400 0.002 0.000 2.371 123 K HA 0.426 4.746 4.320 0.001 0.000 0.251 123 K C -0.887 175.802 176.600 0.148 0.000 0.934 123 K CA -0.288 56.034 56.287 0.058 0.000 0.798 123 K CB 1.791 34.298 32.500 0.011 0.000 1.204 123 K HN 0.698 nan 8.250 nan 0.000 0.427 124 T N -0.045 114.597 114.554 0.146 0.000 2.771 124 T HA 0.052 4.402 4.350 0.001 0.000 0.277 124 T C 0.113 174.871 174.700 0.097 0.000 0.919 124 T CA -0.278 61.924 62.100 0.170 0.000 1.163 124 T CB -0.206 68.743 68.868 0.134 0.000 0.876 124 T HN 0.281 nan 8.240 nan 0.000 0.545 125 T N 7.359 121.973 114.554 0.100 0.000 2.756 125 T HA 0.416 4.767 4.350 0.001 0.000 0.290 125 T C -2.148 172.471 174.700 -0.135 0.000 0.985 125 T CA -1.417 60.689 62.100 0.010 0.000 0.955 125 T CB 1.180 70.076 68.868 0.047 0.000 0.930 125 T HN 0.450 nan 8.240 nan 0.000 0.451 126 P HA 0.190 nan 4.420 nan 0.000 0.271 126 P C -2.769 174.451 177.300 -0.134 0.000 1.238 126 P CA -1.082 61.872 63.100 -0.243 0.000 0.794 126 P CB -0.163 31.471 31.700 -0.110 0.000 0.959 127 P HA 0.265 nan 4.420 nan 0.000 0.289 127 P C -0.946 176.293 177.300 -0.101 0.000 1.302 127 P CA -0.712 62.370 63.100 -0.029 0.000 0.923 127 P CB 1.436 33.060 31.700 -0.127 0.000 1.238 128 S N -0.076 115.530 115.700 -0.156 0.000 2.449 128 S HA 0.430 4.900 4.470 0.001 0.000 0.310 128 S C -0.313 173.931 174.600 -0.593 0.000 1.096 128 S CA -0.520 57.474 58.200 -0.342 0.000 1.095 128 S CB 0.491 63.484 63.200 -0.344 0.000 1.007 128 S HN 0.154 nan 8.310 nan 0.000 0.474 129 V N 5.271 124.890 119.914 -0.491 0.000 2.370 129 V HA 0.456 4.577 4.120 0.001 0.000 0.283 129 V C -1.366 174.560 176.094 -0.279 0.000 1.023 129 V CA -0.682 61.389 62.300 -0.382 0.000 0.857 129 V CB 0.375 32.082 31.823 -0.193 0.000 0.985 129 V HN 0.743 nan 8.190 nan 0.000 0.443 130 Y N 5.974 126.284 120.300 0.017 0.000 2.341 130 Y HA 0.524 5.075 4.550 0.001 0.000 0.338 130 Y C -2.216 173.707 175.900 0.038 0.000 0.965 130 Y CA -3.688 54.429 58.100 0.028 0.000 1.108 130 Y CB 1.770 40.250 38.460 0.032 0.000 1.180 130 Y HN 0.423 nan 8.280 nan 0.000 0.458 131 P HA 0.162 nan 4.420 nan 0.000 0.276 131 P C -0.610 176.767 177.300 0.129 0.000 1.235 131 P CA 0.022 63.213 63.100 0.151 0.000 0.772 131 P CB 1.283 33.066 31.700 0.139 0.000 0.871 132 L N 3.086 124.375 121.223 0.110 0.000 2.494 132 L HA 0.423 4.763 4.340 0.001 0.000 0.251 132 L C 0.829 177.696 176.870 -0.007 0.000 1.119 132 L CA -0.613 54.265 54.840 0.063 0.000 1.026 132 L CB 0.437 42.538 42.059 0.071 0.000 1.370 132 L HN 0.373 nan 8.230 nan 0.000 0.426 133 A N 3.217 126.041 122.820 0.007 0.000 2.316 133 A HA 0.718 5.039 4.320 0.001 0.000 0.284 133 A C -2.313 175.270 177.584 -0.001 0.000 1.115 133 A CA -1.355 50.664 52.037 -0.031 0.000 0.812 133 A CB 0.166 19.236 19.000 0.115 0.000 1.064 133 A HN 0.302 nan 8.150 nan 0.000 0.489 134 P HA 0.195 nan 4.420 nan 0.000 0.267 134 P C 0.845 178.190 177.300 0.075 0.000 1.200 134 P CA 0.512 63.629 63.100 0.029 0.000 0.772 134 P CB 0.520 32.253 31.700 0.055 0.000 0.855 135 G N 0.943 109.774 108.800 0.050 0.000 2.593 135 G HA2 -0.034 3.926 3.960 0.001 0.000 0.279 135 G HA3 -0.034 3.926 3.960 0.001 0.000 0.279 135 G C 1.082 176.019 174.900 0.062 0.000 1.329 135 G CA -0.182 44.948 45.100 0.049 0.000 1.036 135 G HN 0.425 nan 8.290 nan 0.000 0.555 136 S N -0.057 115.671 115.700 0.047 0.000 2.406 136 S HA 0.037 4.507 4.470 0.001 0.000 0.228 136 S C 2.095 176.718 174.600 0.038 0.000 1.020 136 S CA 0.849 59.075 58.200 0.043 0.000 0.965 136 S CB -0.020 63.199 63.200 0.031 0.000 0.798 136 S HN 0.854 nan 8.310 nan 0.000 0.488 137 A N 1.344 124.183 122.820 0.032 0.000 2.648 137 A HA 0.639 4.959 4.320 0.001 0.000 0.269 137 A C 0.672 178.276 177.584 0.033 0.000 1.392 137 A CA -0.275 51.778 52.037 0.027 0.000 1.019 137 A CB -0.768 18.244 19.000 0.020 0.000 1.009 137 A HN 0.363 nan 8.150 nan 0.000 0.565 138 A N 0.583 123.432 122.820 0.048 0.000 2.496 138 A HA 0.459 4.780 4.320 0.001 0.000 0.278 138 A C 1.046 178.659 177.584 0.049 0.000 1.137 138 A CA 0.401 52.474 52.037 0.061 0.000 0.805 138 A CB -0.354 18.708 19.000 0.105 0.000 1.077 138 A HN 1.380 nan 8.150 nan 0.000 0.513 139 A N 3.760 126.602 122.820 0.037 0.000 2.958 139 A HA 0.471 4.792 4.320 0.001 0.000 0.247 139 A C 1.190 178.794 177.584 0.034 0.000 1.679 139 A CA 0.313 52.367 52.037 0.029 0.000 1.345 139 A CB -1.247 17.764 19.000 0.019 0.000 1.013 139 A HN 2.058 nan 8.150 nan 0.000 0.641 140 A N 0.627 123.476 122.820 0.049 0.000 2.577 140 A HA 0.329 4.650 4.320 0.001 0.000 0.289 140 A C 1.091 178.698 177.584 0.038 0.000 1.337 140 A CA 0.851 52.924 52.037 0.059 0.000 1.022 140 A CB -1.097 17.938 19.000 0.058 0.000 0.960 140 A HN 1.483 nan 8.150 nan 0.000 0.570 141 A N 2.192 125.032 122.820 0.034 0.000 2.336 141 A HA 0.646 4.966 4.320 0.001 0.000 0.291 141 A C 1.804 179.401 177.584 0.021 0.000 1.266 141 A CA 0.272 52.321 52.037 0.021 0.000 0.891 141 A CB -0.354 18.654 19.000 0.012 0.000 1.366 141 A HN 1.653 nan 8.150 nan 0.000 0.507 142 S N -0.543 115.164 115.700 0.012 0.000 2.381 142 S HA -0.140 4.331 4.470 0.001 0.000 0.230 142 S C 0.819 175.426 174.600 0.012 0.000 1.052 142 S CA 1.514 59.719 58.200 0.009 0.000 1.068 142 S CB -0.504 62.697 63.200 0.002 0.000 0.918 142 S HN 0.528 nan 8.310 nan 0.000 0.448 143 M N 1.205 120.808 119.600 0.005 0.000 2.508 143 M HA 0.609 5.089 4.480 0.001 0.000 0.327 143 M C -0.859 175.442 176.300 0.002 0.000 1.160 143 M CA -0.864 54.434 55.300 -0.004 0.000 0.980 143 M CB 1.694 34.278 32.600 -0.027 0.000 1.693 143 M HN 0.137 nan 8.290 nan 0.000 0.452 144 V N 2.874 122.789 119.914 0.001 0.000 2.407 144 V HA 0.464 4.585 4.120 0.001 0.000 0.291 144 V C -0.555 175.461 176.094 -0.130 0.000 1.018 144 V CA -0.178 62.118 62.300 -0.006 0.000 0.842 144 V CB 1.841 33.747 31.823 0.139 0.000 0.996 144 V HN 0.927 nan 8.190 nan 0.000 0.426 145 T N 8.799 123.263 114.554 -0.150 0.000 2.729 145 T HA 0.502 4.853 4.350 0.001 0.000 0.296 145 T C 0.188 174.714 174.700 -0.289 0.000 0.928 145 T CA 0.036 62.011 62.100 -0.208 0.000 1.045 145 T CB 0.502 69.286 68.868 -0.139 0.000 0.902 145 T HN 0.504 nan 8.240 nan 0.000 0.500 146 L N 1.948 122.930 121.223 -0.402 0.000 2.849 146 L HA 0.950 5.290 4.340 0.001 0.000 0.230 146 L C 0.856 177.580 176.870 -0.244 0.000 1.589 146 L CA -1.060 53.513 54.840 -0.445 0.000 1.664 146 L CB 0.782 42.428 42.059 -0.689 0.000 2.392 146 L HN 0.824 nan 8.230 nan 0.000 0.586 147 G N -0.705 108.041 108.800 -0.091 0.000 2.321 147 G HA2 0.286 4.246 3.960 0.001 0.000 0.339 147 G HA3 0.286 4.246 3.960 0.001 0.000 0.339 147 G C -1.541 173.571 174.900 0.354 0.000 1.518 147 G CA -0.376 44.879 45.100 0.257 0.000 0.994 147 G HN 0.936 nan 8.290 nan 0.000 0.668 148 c N 0.137 118.970 118.600 0.389 0.000 2.712 148 c HA 0.896 5.467 4.570 0.001 0.000 0.308 148 c C -0.430 173.732 174.090 0.120 0.000 1.201 148 c CA -1.235 55.205 56.329 0.185 0.000 1.554 148 c CB 1.044 43.596 42.510 0.070 0.000 2.117 148 c HN 1.470 nan 8.230 nan 0.000 0.480 149 L N 3.400 124.683 121.223 0.099 0.000 2.275 149 L HA 0.757 5.098 4.340 0.001 0.000 0.288 149 L C -0.436 176.420 176.870 -0.023 0.000 1.046 149 L CA -0.180 54.708 54.840 0.080 0.000 0.805 149 L CB 1.439 43.586 42.059 0.148 0.000 1.193 149 L HN 0.736 nan 8.230 nan 0.000 0.426 150 V N 6.052 125.959 119.914 -0.011 0.000 2.326 150 V HA 0.556 4.676 4.120 0.001 0.000 0.281 150 V C -0.217 175.922 176.094 0.075 0.000 1.015 150 V CA -0.646 61.611 62.300 -0.070 0.000 0.823 150 V CB 0.919 32.661 31.823 -0.135 0.000 1.009 150 V HN 0.878 nan 8.190 nan 0.000 0.436 151 K N 2.513 122.941 120.400 0.047 0.000 2.480 151 K HA 0.817 5.137 4.320 0.001 0.000 0.258 151 K C 0.306 177.018 176.600 0.187 0.000 0.990 151 K CA -0.279 56.119 56.287 0.185 0.000 0.857 151 K CB 2.235 34.815 32.500 0.133 0.000 1.384 151 K HN 1.062 nan 8.250 nan 0.000 0.446 152 G N 1.307 110.224 108.800 0.195 0.000 2.289 152 G HA2 -0.244 3.717 3.960 0.001 0.000 0.280 152 G HA3 -0.244 3.717 3.960 0.001 0.000 0.280 152 G C -0.860 174.145 174.900 0.176 0.000 1.089 152 G CA 0.826 46.000 45.100 0.123 0.000 0.939 152 G HN 0.861 nan 8.290 nan 0.000 0.499 153 Y N -2.367 117.999 120.300 0.110 0.000 2.576 153 Y HA 0.874 5.425 4.550 0.001 0.000 0.346 153 Y C -0.805 175.309 175.900 0.356 0.000 1.018 153 Y CA -2.811 55.352 58.100 0.104 0.000 1.050 153 Y CB 1.636 40.122 38.460 0.043 0.000 1.280 153 Y HN 0.483 nan 8.280 nan 0.000 0.474 154 F N 3.490 123.506 119.950 0.109 0.000 2.654 154 F HA 0.667 5.195 4.527 0.001 0.000 0.314 154 F C -3.069 172.920 175.800 0.314 0.000 1.116 154 F CA -1.842 56.263 58.000 0.175 0.000 1.017 154 F CB 2.588 41.582 39.000 -0.010 0.000 1.285 154 F HN 0.457 nan 8.300 nan 0.000 0.448 155 P HA 0.288 nan 4.420 nan 0.000 0.307 155 P C -1.055 176.170 177.300 -0.126 0.000 1.307 155 P CA -0.385 62.310 63.100 -0.675 0.000 0.814 155 P CB 1.384 32.536 31.700 -0.912 0.000 1.311 156 E N 0.400 120.417 120.200 -0.305 0.000 2.438 156 E HA 0.139 4.490 4.350 0.001 0.000 0.261 156 E C -1.776 174.686 176.600 -0.230 0.000 1.103 156 E CA -0.409 55.825 56.400 -0.276 0.000 0.959 156 E CB -0.337 29.101 29.700 -0.436 0.000 0.958 156 E HN 0.444 nan 8.360 nan 0.000 0.447 157 P HA 0.384 nan 4.420 nan 0.000 0.296 157 P C -1.194 175.950 177.300 -0.260 0.000 1.287 157 P CA -0.636 62.355 63.100 -0.181 0.000 0.995 157 P CB 1.670 33.270 31.700 -0.165 0.000 1.423 158 V N -3.280 116.496 119.914 -0.229 0.000 2.823 158 V HA 0.844 4.965 4.120 0.001 0.000 0.312 158 V C -0.232 175.738 176.094 -0.207 0.000 1.072 158 V CA -0.757 61.360 62.300 -0.305 0.000 0.937 158 V CB 1.172 32.700 31.823 -0.492 0.000 1.013 158 V HN 0.754 nan 8.190 nan 0.000 0.430 159 T N 0.347 114.788 114.554 -0.189 0.000 2.791 159 T HA 0.750 5.101 4.350 0.001 0.000 0.288 159 T C -0.658 173.940 174.700 -0.170 0.000 0.999 159 T CA -0.594 61.417 62.100 -0.148 0.000 0.952 159 T CB 1.108 69.904 68.868 -0.121 0.000 0.938 159 T HN 0.822 nan 8.240 nan 0.000 0.444 160 V N 4.651 124.463 119.914 -0.170 0.000 2.384 160 V HA 0.720 4.840 4.120 0.001 0.000 0.287 160 V C 0.688 176.633 176.094 -0.248 0.000 1.020 160 V CA -0.583 61.569 62.300 -0.248 0.000 0.850 160 V CB 1.207 32.879 31.823 -0.252 0.000 0.987 160 V HN 1.220 nan 8.190 nan 0.000 0.436 161 T N 0.564 114.930 114.554 -0.313 0.000 2.888 161 T HA 0.745 5.095 4.350 0.001 0.000 0.288 161 T C -1.385 173.096 174.700 -0.365 0.000 1.063 161 T CA -0.765 61.215 62.100 -0.200 0.000 1.010 161 T CB 1.937 70.756 68.868 -0.082 0.000 1.214 161 T HN 0.429 nan 8.240 nan 0.000 0.533 162 W N 0.937 122.230 121.300 -0.012 0.000 2.600 162 W HA 0.552 5.213 4.660 0.000 0.000 0.325 162 W C 0.212 176.732 176.519 0.001 0.000 1.034 162 W CA -0.575 56.767 57.345 -0.006 0.000 1.226 162 W CB 0.918 30.373 29.460 -0.008 0.000 1.379 162 W HN 0.829 nan 8.180 nan 0.000 0.466 163 N N 1.835 120.675 118.700 0.232 0.000 2.714 163 N HA -0.249 4.492 4.740 0.001 0.000 0.250 163 N C 0.066 175.630 175.510 0.091 0.000 1.117 163 N CA 1.814 54.953 53.050 0.149 0.000 0.719 163 N CB -1.581 37.001 38.487 0.158 0.000 1.081 163 N HN 0.571 nan 8.380 nan 0.000 0.557 164 S N -3.344 112.391 115.700 0.059 0.000 3.696 164 S HA -0.080 4.391 4.470 0.001 0.000 0.302 164 S C 1.310 175.931 174.600 0.036 0.000 1.182 164 S CA 1.460 59.675 58.200 0.025 0.000 0.857 164 S CB -1.651 61.562 63.200 0.021 0.000 0.960 164 S HN 1.572 nan 8.310 nan 0.000 0.559 165 G N 0.534 109.373 108.800 0.065 0.000 2.336 165 G HA2 -0.369 3.591 3.960 0.001 0.000 0.233 165 G HA3 -0.369 3.591 3.960 0.001 0.000 0.233 165 G C 1.138 176.080 174.900 0.071 0.000 1.053 165 G CA 1.021 46.160 45.100 0.064 0.000 0.625 165 G HN 1.880 nan 8.290 nan 0.000 0.511 166 S N -0.652 115.088 115.700 0.067 0.000 2.461 166 S HA 0.113 4.584 4.470 0.001 0.000 0.246 166 S C 1.010 175.648 174.600 0.064 0.000 1.007 166 S CA 1.744 59.978 58.200 0.058 0.000 0.976 166 S CB 0.068 63.302 63.200 0.057 0.000 0.763 166 S HN 1.482 nan 8.310 nan 0.000 0.508 167 L N 0.489 121.768 121.223 0.094 0.000 2.401 167 L HA 0.810 5.151 4.340 0.001 0.000 0.263 167 L C 0.324 177.247 176.870 0.089 0.000 1.004 167 L CA -0.464 54.421 54.840 0.075 0.000 0.881 167 L CB 0.637 42.744 42.059 0.081 0.000 1.219 167 L HN 0.076 nan 8.230 nan 0.000 0.441 168 A N 3.807 126.660 122.820 0.054 0.000 2.108 168 A HA 0.723 5.044 4.320 0.001 0.000 0.206 168 A C 0.993 178.594 177.584 0.029 0.000 1.212 168 A CA 0.531 52.603 52.037 0.058 0.000 0.843 168 A CB 0.060 19.086 19.000 0.043 0.000 0.902 168 A HN 0.723 nan 8.150 nan 0.000 0.477 169 A N -0.471 122.351 122.820 0.004 0.000 2.366 169 A HA 0.499 4.820 4.320 0.001 0.000 0.272 169 A C 1.291 178.851 177.584 -0.040 0.000 1.135 169 A CA 0.367 52.398 52.037 -0.010 0.000 0.804 169 A CB -0.494 18.498 19.000 -0.013 0.000 1.064 169 A HN 1.916 nan 8.150 nan 0.000 0.499 170 G N 1.075 109.855 108.800 -0.035 0.000 2.132 170 G HA2 -0.103 3.858 3.960 0.001 0.000 0.234 170 G HA3 -0.103 3.858 3.960 0.001 0.000 0.234 170 G C 0.022 174.854 174.900 -0.115 0.000 0.989 170 G CA 0.078 45.123 45.100 -0.091 0.000 0.676 170 G HN 1.243 nan 8.290 nan 0.000 0.522 171 V N 0.371 120.289 119.914 0.008 0.000 2.713 171 V HA 0.852 4.973 4.120 0.001 0.000 0.307 171 V C 0.132 176.423 176.094 0.328 0.000 1.052 171 V CA -0.687 61.665 62.300 0.086 0.000 0.967 171 V CB 1.831 33.758 31.823 0.174 0.000 1.019 171 V HN 0.396 nan 8.190 nan 0.000 0.459 172 H N 0.484 119.556 119.070 0.003 0.000 2.974 172 H HA 0.657 5.214 4.556 0.001 0.000 0.366 172 H C -0.797 174.476 175.328 -0.091 0.000 1.155 172 H CA -0.581 55.379 56.048 -0.147 0.000 1.186 172 H CB 2.207 31.795 29.762 -0.290 0.000 1.799 172 H HN 0.607 nan 8.280 nan 0.000 0.541 173 T N 3.694 118.139 114.554 -0.182 0.000 3.066 173 T HA 0.307 4.657 4.350 0.001 0.000 0.318 173 T C -0.575 174.016 174.700 -0.182 0.000 0.979 173 T CA -0.642 61.423 62.100 -0.058 0.000 1.025 173 T CB -0.042 68.817 68.868 -0.014 0.000 1.002 173 T HN 0.211 nan 8.240 nan 0.000 0.453 174 F N 3.029 123.013 119.950 0.056 0.000 2.450 174 F HA 0.375 4.903 4.527 0.001 0.000 0.339 174 F C -1.680 174.137 175.800 0.028 0.000 1.146 174 F CA -2.115 55.908 58.000 0.039 0.000 1.267 174 F CB -0.032 39.007 39.000 0.066 0.000 1.178 174 F HN 0.278 nan 8.300 nan 0.000 0.585 175 P HA 0.100 nan 4.420 nan 0.000 0.265 175 P C -0.886 176.497 177.300 0.137 0.000 1.193 175 P CA -0.152 63.011 63.100 0.104 0.000 0.765 175 P CB 0.443 32.192 31.700 0.082 0.000 0.823 176 A N 3.363 126.241 122.820 0.096 0.000 2.462 176 A HA 0.394 4.715 4.320 0.001 0.000 0.243 176 A C 0.260 177.948 177.584 0.174 0.000 1.076 176 A CA -0.195 51.927 52.037 0.141 0.000 0.773 176 A CB -0.220 18.826 19.000 0.077 0.000 1.010 176 A HN 0.475 nan 8.150 nan 0.000 0.493 177 V N 1.491 121.538 119.914 0.221 0.000 2.483 177 V HA 0.723 4.843 4.120 0.001 0.000 0.295 177 V C -0.267 175.984 176.094 0.261 0.000 1.035 177 V CA -1.032 61.392 62.300 0.207 0.000 0.896 177 V CB 1.110 33.008 31.823 0.126 0.000 0.986 177 V HN 0.881 nan 8.190 nan 0.000 0.447 178 L N 3.510 124.857 121.223 0.206 0.000 2.357 178 L HA 0.707 5.048 4.340 0.001 0.000 0.273 178 L C -0.278 176.555 176.870 -0.062 0.000 1.080 178 L CA 0.327 55.144 54.840 -0.038 0.000 0.803 178 L CB 1.248 43.217 42.059 -0.151 0.000 1.174 178 L HN 1.071 nan 8.230 nan 0.000 0.443 179 Q N 4.608 124.328 119.800 -0.133 0.000 2.443 179 Q HA 0.475 4.815 4.340 0.001 0.000 0.241 179 Q C -0.718 175.208 176.000 -0.123 0.000 0.880 179 Q CA 0.033 55.782 55.803 -0.091 0.000 0.974 179 Q CB 1.332 30.048 28.738 -0.037 0.000 1.482 179 Q HN 1.288 nan 8.270 nan 0.000 0.448 180 A N 2.875 125.620 122.820 -0.126 0.000 2.734 180 A HA -0.014 4.306 4.320 0.001 0.000 0.296 180 A C 0.823 178.280 177.584 -0.212 0.000 1.474 180 A CA 1.330 53.285 52.037 -0.136 0.000 0.735 180 A CB -2.263 16.680 19.000 -0.095 0.000 1.062 180 A HN 2.356 nan 8.150 nan 0.000 0.463 181 A N -2.356 120.289 122.820 -0.292 0.000 2.748 181 A HA -0.080 4.240 4.320 0.001 0.000 0.297 181 A C 0.250 177.508 177.584 -0.544 0.000 1.508 181 A CA 1.855 53.593 52.037 -0.499 0.000 0.799 181 A CB -1.886 16.821 19.000 -0.488 0.000 1.011 181 A HN 1.888 nan 8.150 nan 0.000 0.500 182 L N -2.127 118.870 121.223 -0.377 0.000 2.472 182 L HA 0.566 4.907 4.340 0.001 0.000 0.260 182 L C -0.372 176.326 176.870 -0.288 0.000 0.963 182 L CA -0.877 53.812 54.840 -0.251 0.000 0.829 182 L CB 1.975 43.956 42.059 -0.130 0.000 1.348 182 L HN 0.339 nan 8.230 nan 0.000 0.408 183 Y N 0.298 120.450 120.300 -0.247 0.000 2.376 183 Y HA 0.568 5.119 4.550 0.001 0.000 0.325 183 Y C 0.176 175.960 175.900 -0.193 0.000 1.199 183 Y CA -0.346 57.517 58.100 -0.395 0.000 1.206 183 Y CB 2.313 40.205 38.460 -0.946 0.000 1.229 183 Y HN 0.375 nan 8.280 nan 0.000 0.480 184 T N 4.517 119.227 114.554 0.260 0.000 3.172 184 T HA 0.533 4.884 4.350 0.001 0.000 0.320 184 T C -1.675 173.188 174.700 0.272 0.000 1.085 184 T CA -0.703 61.574 62.100 0.294 0.000 1.052 184 T CB 0.889 69.861 68.868 0.172 0.000 1.107 184 T HN 0.443 nan 8.240 nan 0.000 0.458 185 L N 0.376 121.764 121.223 0.274 0.000 2.469 185 L HA 1.026 5.367 4.340 0.001 0.000 0.256 185 L C -0.425 176.544 176.870 0.166 0.000 1.006 185 L CA -1.099 53.867 54.840 0.210 0.000 0.832 185 L CB 1.554 43.741 42.059 0.214 0.000 1.421 185 L HN 0.591 nan 8.230 nan 0.000 0.410 186 S N -0.451 115.372 115.700 0.203 0.000 2.568 186 S HA 0.865 5.335 4.470 0.001 0.000 0.293 186 S C -0.550 174.277 174.600 0.378 0.000 1.089 186 S CA -0.609 57.719 58.200 0.213 0.000 0.945 186 S CB 1.628 64.902 63.200 0.123 0.000 1.077 186 S HN 0.937 nan 8.310 nan 0.000 0.485 187 S N 1.103 117.003 115.700 0.334 0.000 2.552 187 S HA 0.640 5.110 4.470 0.001 0.000 0.314 187 S C -0.443 174.469 174.600 0.519 0.000 1.099 187 S CA -0.522 57.931 58.200 0.420 0.000 1.070 187 S CB 1.032 64.413 63.200 0.302 0.000 0.998 187 S HN 0.888 nan 8.310 nan 0.000 0.474 188 S N 3.390 119.360 115.700 0.450 0.000 2.585 188 S HA 0.743 5.213 4.470 0.001 0.000 0.277 188 S C -0.836 173.753 174.600 -0.019 0.000 1.241 188 S CA -0.489 57.843 58.200 0.219 0.000 1.041 188 S CB 1.326 64.654 63.200 0.213 0.000 0.987 188 S HN 0.915 nan 8.310 nan 0.000 0.512 189 V N 4.972 124.682 119.914 -0.340 0.000 2.637 189 V HA 0.371 4.491 4.120 0.001 0.000 0.274 189 V C -0.703 175.087 176.094 -0.507 0.000 1.004 189 V CA -0.312 61.609 62.300 -0.631 0.000 0.894 189 V CB 1.408 32.277 31.823 -1.590 0.000 1.046 189 V HN 1.034 nan 8.190 nan 0.000 0.467 190 T N 6.385 120.735 114.554 -0.341 0.000 2.780 190 T HA 0.621 4.971 4.350 0.001 0.000 0.294 190 T C -0.025 174.549 174.700 -0.209 0.000 0.949 190 T CA 0.037 61.985 62.100 -0.253 0.000 1.074 190 T CB 1.215 69.968 68.868 -0.192 0.000 0.910 190 T HN 1.077 nan 8.240 nan 0.000 0.501 191 V N 1.309 121.121 119.914 -0.170 0.000 3.158 191 V HA 0.781 4.901 4.120 0.001 0.000 0.311 191 V C -3.145 172.931 176.094 -0.029 0.000 1.181 191 V CA -3.483 58.760 62.300 -0.096 0.000 1.054 191 V CB 1.755 33.528 31.823 -0.085 0.000 1.085 191 V HN 0.423 nan 8.190 nan 0.000 0.446 192 P HA 0.268 nan 4.420 nan 0.000 0.276 192 P C 0.948 178.287 177.300 0.065 0.000 1.243 192 P CA 0.286 63.398 63.100 0.021 0.000 0.768 192 P CB 1.199 32.908 31.700 0.014 0.000 0.856 193 S N 2.475 118.219 115.700 0.073 0.000 2.381 193 S HA -0.268 4.202 4.470 0.001 0.000 0.230 193 S C 1.859 176.507 174.600 0.080 0.000 1.052 193 S CA 2.096 60.367 58.200 0.117 0.000 1.068 193 S CB -1.762 61.489 63.200 0.084 0.000 0.918 193 S HN 0.556 nan 8.310 nan 0.000 0.448 194 S N 1.065 116.788 115.700 0.038 0.000 2.493 194 S HA -0.033 4.438 4.470 0.001 0.000 0.243 194 S C 1.775 176.383 174.600 0.013 0.000 0.991 194 S CA 1.101 59.306 58.200 0.009 0.000 0.957 194 S CB -0.570 62.633 63.200 0.005 0.000 0.756 194 S HN 0.570 nan 8.310 nan 0.000 0.521 195 S N -0.663 115.066 115.700 0.048 0.000 2.470 195 S HA 0.110 4.580 4.470 0.001 0.000 0.222 195 S C 1.112 175.779 174.600 0.112 0.000 1.024 195 S CA 0.188 58.424 58.200 0.061 0.000 0.931 195 S CB -0.338 62.898 63.200 0.060 0.000 0.791 195 S HN 0.802 nan 8.310 nan 0.000 0.513 196 W N 2.863 124.147 121.300 -0.026 0.000 2.577 196 W HA 0.255 4.915 4.660 0.000 0.000 0.316 196 W C -1.707 174.807 176.519 -0.008 0.000 1.112 196 W CA 1.067 58.399 57.345 -0.023 0.000 1.400 196 W CB -1.493 27.945 29.460 -0.037 0.000 1.220 196 W HN 0.114 nan 8.180 nan 0.000 0.469 197 P HA -0.319 nan 4.420 nan 0.000 0.219 197 P C 1.946 178.928 177.300 -0.529 0.000 1.158 197 P CA 3.725 66.105 63.100 -1.200 0.000 0.895 197 P CB -0.521 30.667 31.700 -0.852 0.000 0.792 198 S N -1.633 113.885 115.700 -0.303 0.000 2.400 198 S HA -0.145 4.326 4.470 0.001 0.000 0.232 198 S C 0.970 175.516 174.600 -0.090 0.000 1.025 198 S CA 1.019 59.127 58.200 -0.153 0.000 0.993 198 S CB -0.781 62.363 63.200 -0.094 0.000 0.808 198 S HN 0.270 nan 8.310 nan 0.000 0.478 199 E N 0.080 120.246 120.200 -0.056 0.000 2.518 199 E HA 0.463 4.814 4.350 0.001 0.000 0.248 199 E C -0.985 175.658 176.600 0.072 0.000 1.028 199 E CA -0.683 55.730 56.400 0.022 0.000 0.922 199 E CB 0.753 30.490 29.700 0.062 0.000 1.299 199 E HN -0.100 nan 8.360 nan 0.000 0.457 200 T N 1.071 115.693 114.554 0.115 0.000 2.770 200 T HA 0.300 4.651 4.350 0.001 0.000 0.297 200 T C -0.926 173.904 174.700 0.216 0.000 0.997 200 T CA -0.416 61.780 62.100 0.159 0.000 0.949 200 T CB 0.425 69.360 68.868 0.111 0.000 0.941 200 T HN 0.062 nan 8.240 nan 0.000 0.457 201 V N 5.401 125.503 119.914 0.313 0.000 2.333 201 V HA 0.403 4.523 4.120 0.001 0.000 0.274 201 V C 0.420 176.703 176.094 0.314 0.000 1.028 201 V CA -0.471 61.996 62.300 0.279 0.000 0.851 201 V CB 1.167 33.089 31.823 0.165 0.000 1.000 201 V HN 0.866 nan 8.190 nan 0.000 0.456 202 T N 4.175 118.925 114.554 0.328 0.000 2.829 202 T HA 0.391 4.741 4.350 0.001 0.000 0.280 202 T C -0.224 174.603 174.700 0.210 0.000 0.999 202 T CA -0.384 61.865 62.100 0.248 0.000 0.983 202 T CB 1.240 70.187 68.868 0.132 0.000 0.968 202 T HN 0.902 nan 8.240 nan 0.000 0.446 203 c N 3.707 122.240 118.600 -0.112 0.000 2.303 203 c HA 0.779 5.350 4.570 0.001 0.000 0.326 203 c C -0.429 173.403 174.090 -0.431 0.000 1.285 203 c CA -1.189 54.674 56.329 -0.777 0.000 1.675 203 c CB -1.037 40.677 42.510 -1.327 0.000 2.289 203 c HN 0.885 nan 8.230 nan 0.000 0.512 204 N N 3.349 121.801 118.700 -0.413 0.000 2.446 204 N HA 0.603 5.344 4.740 0.001 0.000 0.265 204 N C -0.861 174.492 175.510 -0.262 0.000 0.975 204 N CA -0.563 52.339 53.050 -0.247 0.000 0.928 204 N CB 1.664 40.059 38.487 -0.155 0.000 1.160 204 N HN 0.606 nan 8.380 nan 0.000 0.495 205 V N 0.339 120.123 119.914 -0.218 0.000 2.630 205 V HA 0.911 5.032 4.120 0.001 0.000 0.305 205 V C -0.061 175.944 176.094 -0.148 0.000 1.046 205 V CA -0.941 61.235 62.300 -0.206 0.000 0.934 205 V CB 1.400 33.092 31.823 -0.219 0.000 1.003 205 V HN 0.857 nan 8.190 nan 0.000 0.451 206 A N 2.237 124.970 122.820 -0.145 0.000 2.398 206 A HA 0.688 5.009 4.320 0.001 0.000 0.301 206 A C -1.026 176.497 177.584 -0.101 0.000 1.041 206 A CA -0.451 51.527 52.037 -0.098 0.000 0.711 206 A CB 1.183 20.128 19.000 -0.093 0.000 1.240 206 A HN 0.913 nan 8.150 nan 0.000 0.420 207 H N 4.547 123.542 119.070 -0.126 0.000 2.791 207 H HA 0.326 4.882 4.556 0.001 0.000 0.272 207 H C -2.430 172.867 175.328 -0.051 0.000 1.188 207 H CA -1.777 54.207 56.048 -0.107 0.000 1.436 207 H CB 1.666 31.366 29.762 -0.104 0.000 1.467 207 H HN 0.326 nan 8.280 nan 0.000 0.500 208 P HA -0.211 nan 4.420 nan 0.000 0.214 208 P C 1.411 178.731 177.300 0.033 0.000 1.169 208 P CA 2.469 65.536 63.100 -0.056 0.000 0.908 208 P CB 0.222 31.854 31.700 -0.114 0.000 0.791 209 A N -0.429 122.393 122.820 0.004 0.000 1.859 209 A HA -0.306 4.014 4.320 0.001 0.000 0.218 209 A C 2.552 180.281 177.584 0.242 0.000 1.209 209 A CA 2.998 55.117 52.037 0.136 0.000 0.639 209 A CB -1.895 17.228 19.000 0.205 0.000 0.835 209 A HN 0.266 nan 8.150 nan 0.000 0.450 210 S N -0.936 115.064 115.700 0.500 0.000 2.440 210 S HA -0.136 4.334 4.470 0.001 0.000 0.240 210 S C 1.071 175.744 174.600 0.122 0.000 1.014 210 S CA 1.822 60.131 58.200 0.181 0.000 0.980 210 S CB -0.559 62.567 63.200 -0.124 0.000 0.775 210 S HN 1.804 nan 8.310 nan 0.000 0.499 211 S N 0.058 115.845 115.700 0.145 0.000 3.672 211 S HA -0.155 4.316 4.470 0.001 0.000 0.319 211 S C 0.018 174.647 174.600 0.048 0.000 1.151 211 S CA 1.107 59.349 58.200 0.071 0.000 0.911 211 S CB -2.409 60.821 63.200 0.049 0.000 0.939 211 S HN 1.167 nan 8.310 nan 0.000 0.524 212 T N -0.847 113.743 114.554 0.061 0.000 2.924 212 T HA 0.778 5.128 4.350 0.001 0.000 0.291 212 T C -0.930 173.774 174.700 0.007 0.000 1.045 212 T CA -0.876 61.238 62.100 0.024 0.000 1.015 212 T CB 1.941 70.812 68.868 0.004 0.000 1.103 212 T HN 0.423 nan 8.240 nan 0.000 0.496 213 K N 1.065 121.456 120.400 -0.015 0.000 2.535 213 K HA 0.647 4.968 4.320 0.001 0.000 0.250 213 K C -1.293 175.281 176.600 -0.043 0.000 0.948 213 K CA -0.988 55.277 56.287 -0.035 0.000 0.796 213 K CB 2.541 35.022 32.500 -0.031 0.000 1.216 213 K HN 0.746 nan 8.250 nan 0.000 0.432 214 V N -1.517 118.358 119.914 -0.064 0.000 2.841 214 V HA 0.551 4.672 4.120 0.001 0.000 0.310 214 V C -1.331 174.715 176.094 -0.079 0.000 1.090 214 V CA -0.840 61.423 62.300 -0.062 0.000 0.930 214 V CB 2.276 34.060 31.823 -0.065 0.000 1.014 214 V HN 0.658 nan 8.190 nan 0.000 0.425 215 D N 2.980 123.347 120.400 -0.054 0.000 2.441 215 D HA 0.395 5.035 4.640 0.001 0.000 0.231 215 D C -0.725 175.559 176.300 -0.026 0.000 1.073 215 D CA -0.355 53.612 54.000 -0.054 0.000 0.850 215 D CB 2.313 43.096 40.800 -0.027 0.000 1.062 215 D HN 0.604 nan 8.370 nan 0.000 0.524 216 K N 1.963 122.338 120.400 -0.041 0.000 2.234 216 K HA 0.176 4.496 4.320 0.001 0.000 0.277 216 K C -0.410 176.223 176.600 0.056 0.000 1.038 216 K CA -0.598 55.695 56.287 0.010 0.000 0.888 216 K CB 0.901 33.403 32.500 0.003 0.000 1.091 216 K HN 0.079 nan 8.250 nan 0.000 0.467 217 K N 5.795 126.249 120.400 0.089 0.000 2.276 217 K HA 0.222 4.542 4.320 0.001 0.000 0.285 217 K C -0.355 176.349 176.600 0.172 0.000 1.062 217 K CA -0.565 55.803 56.287 0.134 0.000 0.918 217 K CB 0.469 33.038 32.500 0.116 0.000 1.055 217 K HN 0.546 nan 8.250 nan 0.000 0.477 218 I N 6.938 127.643 120.570 0.225 0.000 2.389 218 I HA 0.012 4.182 4.170 0.001 0.000 0.295 218 I C 0.274 176.608 176.117 0.362 0.000 1.117 218 I CA -0.172 61.267 61.300 0.231 0.000 1.317 218 I CB -0.146 37.935 38.000 0.135 0.000 1.431 218 I HN 0.332 nan 8.210 nan 0.000 0.521 219 V N 6.993 127.085 119.914 0.297 0.000 2.547 219 V HA 0.651 4.772 4.120 0.001 0.000 0.299 219 V C -2.164 174.140 176.094 0.351 0.000 1.040 219 V CA -1.932 60.555 62.300 0.310 0.000 0.913 219 V CB 1.259 33.184 31.823 0.170 0.000 0.992 219 V HN 0.530 nan 8.190 nan 0.000 0.449 220 P HA 0.076 nan 4.420 nan 0.000 0.267 220 P C -0.452 176.956 177.300 0.180 0.000 1.201 220 P CA -0.106 63.184 63.100 0.316 0.000 0.775 220 P CB 0.381 32.117 31.700 0.060 0.000 0.854 221 R N 1.537 122.134 120.500 0.161 0.000 2.824 221 R HA 0.327 4.667 4.340 0.001 0.000 0.240 221 R C 0.874 177.213 176.300 0.064 0.000 1.548 221 R CA -0.254 55.905 56.100 0.098 0.000 1.119 221 R CB -0.666 29.684 30.300 0.083 0.000 1.189 221 R HN 0.508 nan 8.270 nan 0.000 0.596 222 A N 0.000 122.852 122.820 0.054 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 0.032 0.000 0.836 222 A CB 0.000 19.016 19.000 0.027 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486