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 1tzi_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFAIY DYDIHWVRQA PGKGLEWVAD DATA SEQUENCE IPYAGATAYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcSRSSYAYM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKS 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.533 176.600 -0.112 0.000 1.382 1 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 2 V N 3.687 123.448 119.914 -0.255 0.000 2.655 2 V HA 0.145 4.265 4.120 -0.001 0.000 0.300 2 V C 0.300 176.112 176.094 -0.470 0.000 1.044 2 V CA 0.609 62.636 62.300 -0.454 0.000 1.095 2 V CB 0.841 31.987 31.823 -1.127 0.000 0.952 2 V HN 0.587 nan 8.190 nan 0.000 0.485 3 Q N 4.045 123.695 119.800 -0.249 0.000 2.435 3 Q HA 0.740 5.080 4.340 -0.001 0.000 0.282 3 Q C -2.138 173.837 176.000 -0.042 0.000 1.020 3 Q CA -1.105 54.606 55.803 -0.154 0.000 0.820 3 Q CB 2.070 30.765 28.738 -0.072 0.000 1.436 3 Q HN 0.381 nan 8.270 nan 0.000 0.395 4 L N 1.216 122.438 121.223 -0.002 0.000 2.346 4 L HA 0.684 5.024 4.340 -0.001 0.000 0.276 4 L C -1.082 175.813 176.870 0.042 0.000 1.006 4 L CA -0.739 54.117 54.840 0.027 0.000 0.817 4 L CB 2.290 44.369 42.059 0.034 0.000 1.272 4 L HN 0.650 nan 8.230 nan 0.000 0.421 5 V N 3.485 123.419 119.914 0.035 0.000 2.462 5 V HA 0.390 4.509 4.120 -0.001 0.000 0.288 5 V C -0.308 175.832 176.094 0.077 0.000 1.020 5 V CA -0.736 61.597 62.300 0.055 0.000 0.857 5 V CB 1.554 33.398 31.823 0.034 0.000 1.013 5 V HN 0.813 nan 8.190 nan 0.000 0.431 6 E N 3.627 123.899 120.200 0.121 0.000 2.232 6 E HA 0.851 5.201 4.350 -0.001 0.000 0.265 6 E C -0.555 176.130 176.600 0.141 0.000 1.001 6 E CA -0.596 55.910 56.400 0.178 0.000 0.870 6 E CB 2.528 32.409 29.700 0.302 0.000 1.175 6 E HN 0.600 nan 8.360 nan 0.000 0.407 7 S N -0.700 115.086 115.700 0.144 0.000 2.567 7 S HA 0.599 5.069 4.470 -0.001 0.000 0.270 7 S C 0.350 174.984 174.600 0.058 0.000 1.152 7 S CA 0.097 58.347 58.200 0.083 0.000 0.835 7 S CB 1.227 64.467 63.200 0.067 0.000 1.115 7 S HN 1.258 nan 8.310 nan 0.000 0.459 8 G N 0.508 109.315 108.800 0.012 0.000 2.253 8 G HA2 0.032 3.991 3.960 -0.001 0.000 0.209 8 G HA3 0.032 3.991 3.960 -0.001 0.000 0.209 8 G C 0.876 175.737 174.900 -0.066 0.000 0.997 8 G CA 0.151 45.233 45.100 -0.030 0.000 0.640 8 G HN 1.734 nan 8.290 nan 0.000 0.496 9 G N 0.188 108.957 108.800 -0.052 0.000 2.559 9 G HA2 0.630 4.590 3.960 -0.001 0.000 0.235 9 G HA3 0.630 4.590 3.960 -0.001 0.000 0.235 9 G C 0.682 175.548 174.900 -0.056 0.000 1.266 9 G CA 1.290 46.354 45.100 -0.059 0.000 0.847 9 G HN 1.694 nan 8.290 nan 0.000 0.583 10 G N -0.457 108.309 108.800 -0.057 0.000 2.356 10 G HA2 0.390 4.349 3.960 -0.001 0.000 0.281 10 G HA3 0.390 4.349 3.960 -0.001 0.000 0.281 10 G C -1.525 173.350 174.900 -0.041 0.000 1.246 10 G CA -0.825 44.242 45.100 -0.055 0.000 0.889 10 G HN 0.849 nan 8.290 nan 0.000 0.486 11 L N 0.969 122.177 121.223 -0.026 0.000 2.307 11 L HA 0.754 5.094 4.340 -0.001 0.000 0.284 11 L C -0.503 176.380 176.870 0.021 0.000 1.023 11 L CA -1.013 53.835 54.840 0.013 0.000 0.810 11 L CB 1.494 43.581 42.059 0.046 0.000 1.231 11 L HN 0.677 nan 8.230 nan 0.000 0.423 12 V N 1.958 121.895 119.914 0.037 0.000 2.612 12 V HA 0.319 4.439 4.120 -0.001 0.000 0.301 12 V C -0.462 175.660 176.094 0.047 0.000 1.059 12 V CA -1.029 61.286 62.300 0.024 0.000 0.886 12 V CB 1.358 33.175 31.823 -0.009 0.000 1.007 12 V HN 0.893 nan 8.190 nan 0.000 0.426 13 Q N 3.289 123.114 119.800 0.042 0.000 2.310 13 Q HA 0.222 4.561 4.340 -0.001 0.000 0.315 13 Q C -2.364 173.656 176.000 0.034 0.000 1.081 13 Q CA -1.026 54.801 55.803 0.040 0.000 0.981 13 Q CB -0.366 28.387 28.738 0.026 0.000 1.184 13 Q HN 0.548 nan 8.270 nan 0.000 0.389 14 P HA -0.012 nan 4.420 nan 0.000 0.264 14 P C 0.652 177.967 177.300 0.024 0.000 1.183 14 P CA 1.349 64.471 63.100 0.036 0.000 0.763 14 P CB 0.485 32.206 31.700 0.036 0.000 0.807 15 G N 1.470 110.284 108.800 0.023 0.000 2.175 15 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.244 15 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.244 15 G C 0.557 175.460 174.900 0.005 0.000 0.982 15 G CA -0.141 44.968 45.100 0.015 0.000 0.641 15 G HN 0.885 nan 8.290 nan 0.000 0.527 16 G N -0.687 108.114 108.800 0.001 0.000 2.583 16 G HA2 0.718 4.678 3.960 -0.001 0.000 0.280 16 G HA3 0.718 4.678 3.960 -0.001 0.000 0.280 16 G C -0.197 174.683 174.900 -0.033 0.000 1.376 16 G CA 0.497 45.588 45.100 -0.015 0.000 1.043 16 G HN 1.045 nan 8.290 nan 0.000 0.538 17 S N -1.484 114.180 115.700 -0.059 0.000 2.546 17 S HA 0.683 5.153 4.470 -0.001 0.000 0.274 17 S C -0.965 173.558 174.600 -0.129 0.000 1.121 17 S CA -0.376 57.764 58.200 -0.100 0.000 0.887 17 S CB 1.792 64.936 63.200 -0.092 0.000 1.094 17 S HN 0.480 nan 8.310 nan 0.000 0.474 18 L N 1.308 122.412 121.223 -0.198 0.000 2.359 18 L HA 0.662 5.002 4.340 -0.001 0.000 0.256 18 L C -0.488 176.222 176.870 -0.266 0.000 1.026 18 L CA -0.736 53.974 54.840 -0.215 0.000 0.828 18 L CB 2.198 44.111 42.059 -0.245 0.000 1.406 18 L HN 0.530 nan 8.230 nan 0.000 0.413 19 R N 1.705 122.070 120.500 -0.226 0.000 2.412 19 R HA 0.512 4.851 4.340 -0.001 0.000 0.304 19 R C -1.671 174.514 176.300 -0.191 0.000 1.066 19 R CA -0.701 55.266 56.100 -0.223 0.000 0.923 19 R CB 0.870 31.067 30.300 -0.172 0.000 1.156 19 R HN 0.406 nan 8.270 nan 0.000 0.513 20 L N 2.179 123.216 121.223 -0.310 0.000 2.397 20 L HA 0.323 4.662 4.340 -0.001 0.000 0.271 20 L C 0.328 177.200 176.870 0.003 0.000 1.148 20 L CA 0.486 55.167 54.840 -0.265 0.000 0.825 20 L CB 1.652 43.306 42.059 -0.675 0.000 1.117 20 L HN 0.565 nan 8.230 nan 0.000 0.456 21 S N 1.975 117.806 115.700 0.218 0.000 2.526 21 S HA 0.501 4.971 4.470 -0.001 0.000 0.293 21 S C -0.941 173.879 174.600 0.367 0.000 1.092 21 S CA -0.740 57.668 58.200 0.347 0.000 0.980 21 S CB 1.523 64.915 63.200 0.320 0.000 1.048 21 S HN 0.707 nan 8.310 nan 0.000 0.483 22 c N 5.196 123.925 118.600 0.215 0.000 2.492 22 c HA 0.784 5.354 4.570 -0.001 0.000 0.284 22 c C 0.622 174.667 174.090 -0.075 0.000 1.082 22 c CA -0.355 55.999 56.329 0.040 0.000 1.555 22 c CB -1.451 40.922 42.510 -0.228 0.000 1.798 22 c HN 1.046 nan 8.230 nan 0.000 0.413 23 A N 4.231 127.029 122.820 -0.037 0.000 2.451 23 A HA 0.649 4.968 4.320 -0.001 0.000 0.266 23 A C 0.567 178.109 177.584 -0.069 0.000 1.119 23 A CA 0.415 52.412 52.037 -0.067 0.000 0.786 23 A CB 0.240 19.225 19.000 -0.026 0.000 1.061 23 A HN 1.400 nan 8.150 nan 0.000 0.503 24 A N 2.458 125.204 122.820 -0.123 0.000 2.281 24 A HA 0.893 5.213 4.320 -0.001 0.000 0.329 24 A C 0.279 177.774 177.584 -0.149 0.000 1.122 24 A CA 0.119 52.074 52.037 -0.137 0.000 0.850 24 A CB 0.811 19.609 19.000 -0.336 0.000 1.207 24 A HN 2.285 nan 8.150 nan 0.000 0.495 25 S N -1.267 114.374 115.700 -0.099 0.000 2.560 25 S HA 0.564 5.034 4.470 -0.001 0.000 0.283 25 S C 0.069 174.683 174.600 0.023 0.000 1.141 25 S CA 0.386 58.546 58.200 -0.068 0.000 0.902 25 S CB 0.798 63.973 63.200 -0.041 0.000 1.104 25 S HN 2.730 nan 8.310 nan 0.000 0.454 26 G N 1.157 109.972 108.800 0.025 0.000 2.131 26 G HA2 0.136 4.096 3.960 -0.001 0.000 0.223 26 G HA3 0.136 4.096 3.960 -0.001 0.000 0.223 26 G C -0.184 174.862 174.900 0.244 0.000 0.990 26 G CA 0.467 45.621 45.100 0.091 0.000 0.671 26 G HN 2.297 nan 8.290 nan 0.000 0.521 27 F N -2.855 117.074 119.950 -0.034 0.000 2.804 27 F HA 0.682 5.209 4.527 -0.001 0.000 0.320 27 F C -0.646 175.196 175.800 0.070 0.000 1.135 27 F CA -1.206 56.808 58.000 0.022 0.000 0.947 27 F CB 0.238 39.202 39.000 -0.060 0.000 1.260 27 F HN 1.039 nan 8.300 nan 0.000 0.447 28 A N 3.102 125.928 122.820 0.009 0.000 2.362 28 A HA 0.599 4.919 4.320 -0.001 0.000 0.276 28 A C 1.075 178.644 177.584 -0.025 0.000 1.153 28 A CA -0.227 51.779 52.037 -0.052 0.000 0.813 28 A CB -0.089 19.015 19.000 0.173 0.000 1.081 28 A HN 1.258 nan 8.150 nan 0.000 0.507 29 I N 0.497 120.945 120.570 -0.203 0.000 2.546 29 I HA -0.133 4.037 4.170 -0.001 0.000 0.255 29 I C 1.882 178.133 176.117 0.224 0.000 1.163 29 I CA 1.155 62.455 61.300 -0.000 0.000 1.457 29 I CB -0.510 37.428 38.000 -0.104 0.000 1.092 29 I HN 0.758 nan 8.210 nan 0.000 0.434 30 Y N 3.044 123.398 120.300 0.089 0.000 2.069 30 Y HA -0.333 4.216 4.550 -0.001 0.000 0.278 30 Y C 2.011 178.070 175.900 0.265 0.000 1.175 30 Y CA 2.125 60.307 58.100 0.137 0.000 1.134 30 Y CB -0.493 38.022 38.460 0.092 0.000 0.965 30 Y HN 0.249 nan 8.280 nan 0.000 0.498 31 D N -1.545 118.981 120.400 0.211 0.000 2.347 31 D HA -0.058 4.582 4.640 -0.001 0.000 0.215 31 D C -0.189 176.039 176.300 -0.120 0.000 0.976 31 D CA 0.859 54.838 54.000 -0.034 0.000 0.884 31 D CB -0.154 40.609 40.800 -0.062 0.000 0.915 31 D HN 0.298 nan 8.370 nan 0.000 0.526 32 Y N -0.190 120.291 120.300 0.303 0.000 2.675 32 Y HA 0.333 4.883 4.550 -0.001 0.000 0.328 32 Y C 0.123 176.159 175.900 0.226 0.000 1.092 32 Y CA -1.334 56.943 58.100 0.295 0.000 1.190 32 Y CB 0.994 39.649 38.460 0.326 0.000 1.350 32 Y HN -0.375 nan 8.280 nan 0.000 0.525 33 D N 1.285 121.888 120.400 0.338 0.000 2.392 33 D HA 0.297 4.937 4.640 -0.001 0.000 0.228 33 D C -1.206 175.214 176.300 0.199 0.000 1.074 33 D CA -0.190 53.904 54.000 0.156 0.000 0.838 33 D CB 0.377 41.251 40.800 0.124 0.000 1.067 33 D HN 0.237 nan 8.370 nan 0.000 0.511 34 I N 4.307 124.922 120.570 0.075 0.000 2.336 34 I HA 0.254 4.424 4.170 -0.001 0.000 0.292 34 I C 0.620 176.677 176.117 -0.100 0.000 0.991 34 I CA -0.471 60.845 61.300 0.027 0.000 1.227 34 I CB 0.928 38.904 38.000 -0.041 0.000 1.366 34 I HN 0.394 nan 8.210 nan 0.000 0.466 35 H N 4.103 123.038 119.070 -0.224 0.000 2.616 35 H HA 0.369 4.925 4.556 -0.001 0.000 0.353 35 H C -1.378 173.711 175.328 -0.398 0.000 1.170 35 H CA -0.523 55.447 56.048 -0.131 0.000 1.212 35 H CB 2.211 31.971 29.762 -0.003 0.000 1.653 35 H HN 0.499 nan 8.280 nan 0.000 0.537 36 W N 1.273 122.635 121.300 0.102 0.000 2.538 36 W HA 0.456 5.116 4.660 -0.000 0.000 0.322 36 W C -0.952 175.627 176.519 0.101 0.000 1.028 36 W CA -0.505 56.903 57.345 0.106 0.000 1.228 36 W CB 1.606 31.116 29.460 0.083 0.000 1.356 36 W HN 0.119 nan 8.180 nan 0.000 0.452 37 V N 4.715 124.883 119.914 0.423 0.000 2.531 37 V HA 0.562 4.681 4.120 -0.001 0.000 0.301 37 V C -0.122 176.188 176.094 0.361 0.000 1.034 37 V CA -1.172 61.360 62.300 0.387 0.000 0.865 37 V CB 1.655 33.747 31.823 0.449 0.000 0.995 37 V HN 0.602 nan 8.190 nan 0.000 0.424 38 R N 3.485 124.078 120.500 0.154 0.000 2.828 38 R HA 0.853 5.193 4.340 -0.001 0.000 0.264 38 R C -0.804 175.478 176.300 -0.029 0.000 1.022 38 R CA -0.933 55.070 56.100 -0.160 0.000 1.021 38 R CB 1.875 31.776 30.300 -0.664 0.000 1.163 38 R HN 0.583 nan 8.270 nan 0.000 0.494 39 Q N 1.116 120.844 119.800 -0.120 0.000 2.374 39 Q HA 0.425 4.764 4.340 -0.001 0.000 0.250 39 Q C -1.421 174.545 176.000 -0.056 0.000 0.918 39 Q CA -0.516 55.278 55.803 -0.015 0.000 0.778 39 Q CB 2.087 30.882 28.738 0.095 0.000 1.328 39 Q HN 0.868 nan 8.270 nan 0.000 0.445 40 A N 4.481 127.285 122.820 -0.027 0.000 2.425 40 A HA 0.471 4.790 4.320 -0.001 0.000 0.242 40 A C -2.252 175.341 177.584 0.016 0.000 1.077 40 A CA -0.965 51.070 52.037 -0.003 0.000 0.781 40 A CB -0.226 18.786 19.000 0.021 0.000 1.020 40 A HN 0.566 nan 8.150 nan 0.000 0.494 41 P HA 0.165 nan 4.420 nan 0.000 0.258 41 P C 1.029 178.353 177.300 0.040 0.000 1.172 41 P CA 2.056 65.177 63.100 0.035 0.000 0.762 41 P CB 0.265 31.997 31.700 0.054 0.000 0.764 42 G N 2.357 111.180 108.800 0.037 0.000 2.184 42 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.264 42 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.264 42 G C 0.253 175.174 174.900 0.034 0.000 0.975 42 G CA 0.240 45.362 45.100 0.037 0.000 0.642 42 G HN 0.533 nan 8.290 nan 0.000 0.536 43 K N -0.009 120.413 120.400 0.036 0.000 2.267 43 K HA 0.638 4.958 4.320 -0.001 0.000 0.236 43 K C 1.151 177.775 176.600 0.040 0.000 1.030 43 K CA -0.459 55.849 56.287 0.036 0.000 0.930 43 K CB 1.038 33.561 32.500 0.038 0.000 1.182 43 K HN 0.206 nan 8.250 nan 0.000 0.474 44 G N 0.190 109.016 108.800 0.044 0.000 2.543 44 G HA2 0.408 4.368 3.960 -0.001 0.000 0.267 44 G HA3 0.408 4.368 3.960 -0.001 0.000 0.267 44 G C -0.579 174.365 174.900 0.074 0.000 1.406 44 G CA -0.851 44.279 45.100 0.050 0.000 1.048 44 G HN 0.301 nan 8.290 nan 0.000 0.548 45 L N 0.125 121.403 121.223 0.093 0.000 2.312 45 L HA 0.451 4.790 4.340 -0.001 0.000 0.281 45 L C 0.057 177.026 176.870 0.165 0.000 1.070 45 L CA -0.230 54.698 54.840 0.146 0.000 0.805 45 L CB 1.512 43.675 42.059 0.173 0.000 1.174 45 L HN 0.490 nan 8.230 nan 0.000 0.434 46 E N 2.930 123.242 120.200 0.188 0.000 2.255 46 E HA 0.105 4.455 4.350 -0.001 0.000 0.256 46 E C -1.426 175.343 176.600 0.281 0.000 0.887 46 E CA -0.755 55.769 56.400 0.206 0.000 0.782 46 E CB 1.239 31.020 29.700 0.134 0.000 1.214 46 E HN 0.501 nan 8.360 nan 0.000 0.417 47 W N 5.542 126.935 121.300 0.155 0.000 2.223 47 W HA 0.096 4.756 4.660 -0.000 0.000 0.334 47 W C -0.226 176.408 176.519 0.193 0.000 1.334 47 W CA 0.136 57.592 57.345 0.185 0.000 1.246 47 W CB 0.846 30.403 29.460 0.162 0.000 1.184 47 W HN 0.348 nan 8.180 nan 0.000 0.563 48 V N 4.698 124.265 119.914 -0.578 0.000 2.743 48 V HA 0.470 4.590 4.120 -0.001 0.000 0.237 48 V C 0.816 176.282 176.094 -1.047 0.000 1.113 48 V CA 0.939 62.942 62.300 -0.495 0.000 1.141 48 V CB -0.539 31.311 31.823 0.046 0.000 0.873 48 V HN 0.754 nan 8.190 nan 0.000 0.486 49 A N 0.264 122.354 122.820 -1.217 0.000 2.564 49 A HA 0.700 5.020 4.320 -0.001 0.000 0.291 49 A C -2.250 175.135 177.584 -0.332 0.000 1.102 49 A CA 0.066 51.567 52.037 -0.894 0.000 0.660 49 A CB 1.642 20.420 19.000 -0.371 0.000 1.283 49 A HN 0.372 nan 8.150 nan 0.000 0.430 50 D N -0.430 119.888 120.400 -0.136 0.000 2.663 50 D HA 0.569 5.208 4.640 -0.001 0.000 0.233 50 D C -1.218 174.976 176.300 -0.177 0.000 1.240 50 D CA -0.060 53.840 54.000 -0.166 0.000 0.774 50 D CB 1.262 41.778 40.800 -0.472 0.000 1.443 50 D HN 0.828 nan 8.370 nan 0.000 0.441 51 I N 0.177 120.652 120.570 -0.159 0.000 3.595 51 I HA 0.630 4.799 4.170 -0.001 0.000 0.289 51 I C -2.437 173.593 176.117 -0.145 0.000 1.145 51 I CA -2.014 59.219 61.300 -0.112 0.000 1.071 51 I CB 2.918 40.902 38.000 -0.026 0.000 1.364 51 I HN 0.238 nan 8.210 nan 0.000 0.486 52 P HA 0.137 nan 4.420 nan 0.000 0.514 52 P C 0.455 177.642 177.300 -0.189 0.000 0.941 52 P CA 0.286 63.332 63.100 -0.091 0.000 2.355 52 P CB 0.232 32.011 31.700 0.132 0.000 1.152 53 Y N 0.737 120.787 120.300 -0.416 0.000 2.193 53 Y HA -0.019 4.531 4.550 -0.000 0.000 0.285 53 Y C 1.887 177.693 175.900 -0.157 0.000 1.166 53 Y CA 1.603 59.365 58.100 -0.563 0.000 1.181 53 Y CB -2.102 35.976 38.460 -0.637 0.000 0.976 53 Y HN -0.142 nan 8.280 nan 0.000 0.520 54 A N 0.345 122.925 122.820 -0.400 0.000 2.147 54 A HA 0.434 4.754 4.320 -0.001 0.000 0.211 54 A C 2.038 179.570 177.584 -0.088 0.000 1.160 54 A CA 0.560 52.509 52.037 -0.147 0.000 0.781 54 A CB -0.991 17.863 19.000 -0.244 0.000 0.842 54 A HN 1.120 nan 8.150 nan 0.000 0.475 55 G N -1.394 107.340 108.800 -0.110 0.000 2.221 55 G HA2 0.121 4.081 3.960 -0.001 0.000 0.265 55 G HA3 0.121 4.081 3.960 -0.001 0.000 0.265 55 G C 0.189 175.068 174.900 -0.035 0.000 1.041 55 G CA 0.447 45.528 45.100 -0.031 0.000 0.807 55 G HN 1.669 nan 8.290 nan 0.000 0.502 56 A N 0.192 122.957 122.820 -0.091 0.000 2.310 56 A HA 0.899 5.219 4.320 -0.001 0.000 0.304 56 A C 0.348 177.892 177.584 -0.066 0.000 1.231 56 A CA 0.599 52.599 52.037 -0.062 0.000 0.799 56 A CB 1.111 20.066 19.000 -0.076 0.000 1.162 56 A HN 1.605 nan 8.150 nan 0.000 0.486 57 T N -0.724 113.821 114.554 -0.016 0.000 2.949 57 T HA 0.924 5.273 4.350 -0.001 0.000 0.287 57 T C -0.150 174.522 174.700 -0.046 0.000 1.034 57 T CA -0.211 61.856 62.100 -0.055 0.000 1.018 57 T CB 1.882 70.745 68.868 -0.009 0.000 1.135 57 T HN 2.010 nan 8.240 nan 0.000 0.532 58 A N 0.509 123.202 122.820 -0.211 0.000 2.604 58 A HA 0.712 5.032 4.320 -0.001 0.000 0.295 58 A C -2.152 175.197 177.584 -0.391 0.000 1.067 58 A CA -1.026 50.984 52.037 -0.045 0.000 0.683 58 A CB 1.101 20.226 19.000 0.209 0.000 1.281 58 A HN 0.839 nan 8.150 nan 0.000 0.407 59 Y N 0.188 120.623 120.300 0.226 0.000 2.421 59 Y HA 0.595 5.145 4.550 -0.000 0.000 0.339 59 Y C 0.616 176.570 175.900 0.090 0.000 0.996 59 Y CA -0.180 57.924 58.100 0.007 0.000 1.046 59 Y CB 2.208 40.667 38.460 -0.002 0.000 1.226 59 Y HN 1.054 nan 8.280 nan 0.000 0.445 60 A N 1.982 124.807 122.820 0.009 0.000 2.498 60 A HA 0.065 4.385 4.320 -0.001 0.000 0.239 60 A C 0.765 178.421 177.584 0.121 0.000 1.068 60 A CA 0.130 52.286 52.037 0.199 0.000 0.766 60 A CB 0.107 19.157 19.000 0.084 0.000 1.003 60 A HN 1.003 nan 8.150 nan 0.000 0.497 61 D N 0.978 121.461 120.400 0.138 0.000 2.133 61 D HA -0.204 4.436 4.640 -0.001 0.000 0.192 61 D C 2.239 178.544 176.300 0.008 0.000 1.001 61 D CA 2.583 56.628 54.000 0.075 0.000 0.844 61 D CB 0.012 40.856 40.800 0.074 0.000 0.944 61 D HN 0.707 nan 8.370 nan 0.000 0.447 62 S N -0.872 114.824 115.700 -0.006 0.000 2.547 62 S HA -0.054 4.415 4.470 -0.001 0.000 0.235 62 S C 1.598 176.101 174.600 -0.162 0.000 0.980 62 S CA 0.415 58.581 58.200 -0.056 0.000 0.941 62 S CB 0.352 63.536 63.200 -0.028 0.000 0.763 62 S HN 0.136 nan 8.310 nan 0.000 0.532 63 V N 0.859 120.642 119.914 -0.218 0.000 3.562 63 V HA 0.234 4.353 4.120 -0.001 0.000 0.270 63 V C 0.684 176.541 176.094 -0.394 0.000 1.418 63 V CA -0.027 61.978 62.300 -0.490 0.000 1.033 63 V CB 0.244 31.693 31.823 -0.624 0.000 0.820 63 V HN 0.630 nan 8.190 nan 0.000 0.441 64 K N 0.207 120.493 120.400 -0.189 0.000 2.295 64 K HA 0.486 4.806 4.320 -0.001 0.000 0.270 64 K C 1.019 177.494 176.600 -0.208 0.000 1.011 64 K CA 0.659 56.824 56.287 -0.204 0.000 0.953 64 K CB 0.927 33.385 32.500 -0.070 0.000 0.956 64 K HN 0.250 nan 8.250 nan 0.000 0.477 65 G N 2.366 111.014 108.800 -0.254 0.000 2.308 65 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.221 65 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.221 65 G C 1.047 175.869 174.900 -0.129 0.000 1.032 65 G CA 0.252 45.252 45.100 -0.166 0.000 0.623 65 G HN 0.682 nan 8.290 nan 0.000 0.506 66 R N -0.780 119.654 120.500 -0.110 0.000 2.119 66 R HA 0.407 4.746 4.340 -0.001 0.000 0.202 66 R C 0.628 177.039 176.300 0.185 0.000 1.114 66 R CA 0.271 56.384 56.100 0.022 0.000 1.089 66 R CB -0.037 30.282 30.300 0.032 0.000 1.000 66 R HN 0.246 nan 8.270 nan 0.000 0.487 67 F N 2.698 122.553 119.950 -0.159 0.000 2.399 67 F HA 0.240 4.766 4.527 -0.001 0.000 0.342 67 F C 0.792 176.484 175.800 -0.180 0.000 1.106 67 F CA -1.011 56.908 58.000 -0.134 0.000 1.196 67 F CB 1.075 40.040 39.000 -0.059 0.000 1.163 67 F HN -0.027 nan 8.300 nan 0.000 0.547 68 T N 1.837 116.455 114.554 0.107 0.000 2.965 68 T HA 0.524 4.874 4.350 -0.001 0.000 0.306 68 T C -0.413 174.427 174.700 0.233 0.000 0.991 68 T CA -0.641 61.554 62.100 0.159 0.000 1.001 68 T CB 0.844 69.739 68.868 0.044 0.000 0.984 68 T HN 0.536 nan 8.240 nan 0.000 0.446 69 I N 3.422 124.237 120.570 0.409 0.000 2.779 69 I HA 0.541 4.711 4.170 -0.001 0.000 0.285 69 I C 0.285 176.539 176.117 0.229 0.000 1.134 69 I CA 0.525 61.977 61.300 0.253 0.000 1.398 69 I CB 0.883 38.991 38.000 0.180 0.000 1.404 69 I HN 1.079 nan 8.210 nan 0.000 0.587 70 S N 5.566 121.405 115.700 0.232 0.000 2.587 70 S HA 0.846 5.315 4.470 -0.001 0.000 0.269 70 S C -1.235 173.502 174.600 0.229 0.000 1.154 70 S CA -0.456 57.873 58.200 0.215 0.000 0.824 70 S CB 1.513 64.841 63.200 0.214 0.000 1.118 70 S HN 0.994 nan 8.310 nan 0.000 0.462 71 A N 0.693 123.624 122.820 0.185 0.000 2.498 71 A HA 0.823 5.143 4.320 -0.001 0.000 0.298 71 A C -1.755 175.922 177.584 0.155 0.000 1.075 71 A CA -0.457 51.655 52.037 0.126 0.000 0.714 71 A CB 1.920 20.963 19.000 0.071 0.000 1.299 71 A HN 0.844 nan 8.150 nan 0.000 0.407 72 D N 1.411 121.878 120.400 0.111 0.000 2.389 72 D HA 0.279 4.918 4.640 -0.001 0.000 0.256 72 D C 0.948 177.273 176.300 0.042 0.000 1.239 72 D CA 0.404 54.477 54.000 0.122 0.000 0.925 72 D CB 1.109 42.053 40.800 0.240 0.000 1.145 72 D HN 0.518 nan 8.370 nan 0.000 0.542 73 T N -0.633 113.940 114.554 0.032 0.000 3.160 73 T HA -0.064 4.286 4.350 -0.001 0.000 0.257 73 T C 1.624 176.308 174.700 -0.027 0.000 1.147 73 T CA 0.924 63.026 62.100 0.002 0.000 1.064 73 T CB -0.029 68.855 68.868 0.027 0.000 0.949 73 T HN 0.195 nan 8.240 nan 0.000 0.526 74 S N 1.822 117.514 115.700 -0.013 0.000 2.395 74 S HA 0.086 4.555 4.470 -0.001 0.000 0.225 74 S C 1.845 176.438 174.600 -0.013 0.000 1.027 74 S CA 0.088 58.278 58.200 -0.018 0.000 0.965 74 S CB -0.338 62.858 63.200 -0.007 0.000 0.812 74 S HN 0.518 nan 8.310 nan 0.000 0.482 75 K N 1.108 121.510 120.400 0.003 0.000 2.444 75 K HA 0.204 4.524 4.320 -0.001 0.000 0.193 75 K C 0.163 176.735 176.600 -0.046 0.000 1.024 75 K CA 0.185 56.473 56.287 0.001 0.000 1.077 75 K CB -0.280 32.252 32.500 0.054 0.000 0.833 75 K HN 0.396 nan 8.250 nan 0.000 0.517 76 N N 1.668 120.326 118.700 -0.069 0.000 2.707 76 N HA -0.159 4.581 4.740 -0.001 0.000 0.253 76 N C -1.590 173.819 175.510 -0.168 0.000 0.998 76 N CA 0.956 53.929 53.050 -0.128 0.000 0.751 76 N CB -0.774 37.620 38.487 -0.155 0.000 0.920 76 N HN 0.037 nan 8.380 nan 0.000 0.539 77 T N -0.328 114.113 114.554 -0.189 0.000 2.893 77 T HA 0.812 5.162 4.350 -0.001 0.000 0.293 77 T C -0.081 174.328 174.700 -0.485 0.000 1.027 77 T CA 0.011 61.915 62.100 -0.327 0.000 0.988 77 T CB 1.780 70.427 68.868 -0.368 0.000 1.043 77 T HN 0.395 nan 8.240 nan 0.000 0.461 78 A N 2.019 124.579 122.820 -0.433 0.000 2.282 78 A HA 0.941 5.261 4.320 -0.001 0.000 0.324 78 A C -1.732 175.620 177.584 -0.386 0.000 1.119 78 A CA -0.562 51.294 52.037 -0.301 0.000 0.880 78 A CB 0.802 19.764 19.000 -0.064 0.000 1.294 78 A HN 0.766 nan 8.150 nan 0.000 0.493 79 Y N -1.646 118.849 120.300 0.325 0.000 2.482 79 Y HA 0.514 5.064 4.550 -0.000 0.000 0.334 79 Y C -0.903 175.050 175.900 0.088 0.000 1.091 79 Y CA -0.709 57.517 58.100 0.209 0.000 1.027 79 Y CB 2.072 40.573 38.460 0.068 0.000 1.306 79 Y HN 0.498 nan 8.280 nan 0.000 0.446 80 L N 3.666 124.769 121.223 -0.200 0.000 2.384 80 L HA 0.515 4.855 4.340 -0.001 0.000 0.261 80 L C -0.492 176.069 176.870 -0.514 0.000 1.024 80 L CA -0.590 53.896 54.840 -0.590 0.000 0.899 80 L CB 0.852 42.002 42.059 -1.514 0.000 1.243 80 L HN 0.706 nan 8.230 nan 0.000 0.449 81 Q N 3.653 123.274 119.800 -0.298 0.000 2.340 81 Q HA 0.740 5.080 4.340 -0.001 0.000 0.249 81 Q C -1.576 174.170 176.000 -0.424 0.000 0.957 81 Q CA 0.379 56.002 55.803 -0.300 0.000 0.882 81 Q CB 0.954 29.592 28.738 -0.166 0.000 1.235 81 Q HN 0.717 nan 8.270 nan 0.000 0.439 82 L N 2.335 123.601 121.223 0.072 0.000 2.789 82 L HA 0.527 4.867 4.340 -0.001 0.000 0.258 82 L C -0.957 175.961 176.870 0.080 0.000 0.966 82 L CA -0.715 54.186 54.840 0.103 0.000 0.916 82 L CB 2.058 44.152 42.059 0.059 0.000 1.475 82 L HN 0.685 nan 8.230 nan 0.000 0.418 83 R N 0.041 120.600 120.500 0.097 0.000 2.867 83 R HA 0.654 4.994 4.340 -0.001 0.000 0.268 83 R C 0.465 176.817 176.300 0.088 0.000 1.014 83 R CA -0.166 55.979 56.100 0.075 0.000 0.946 83 R CB 1.910 32.245 30.300 0.058 0.000 1.208 83 R HN 0.774 nan 8.270 nan 0.000 0.477 84 A N 1.252 124.116 122.820 0.074 0.000 1.908 84 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 84 A C 1.633 179.269 177.584 0.088 0.000 1.181 84 A CA 1.968 54.054 52.037 0.081 0.000 0.627 84 A CB -0.455 18.584 19.000 0.066 0.000 0.818 84 A HN 0.821 nan 8.150 nan 0.000 0.445 85 E N -0.306 119.940 120.200 0.076 0.000 2.427 85 E HA -0.152 4.198 4.350 -0.001 0.000 0.196 85 E C 0.357 177.016 176.600 0.099 0.000 1.028 85 E CA 1.049 57.493 56.400 0.074 0.000 0.864 85 E CB -0.401 29.331 29.700 0.054 0.000 0.813 85 E HN 0.520 nan 8.360 nan 0.000 0.514 86 D N 1.614 122.095 120.400 0.136 0.000 2.224 86 D HA -0.045 4.595 4.640 -0.001 0.000 0.205 86 D C 0.151 176.608 176.300 0.261 0.000 0.965 86 D CA 0.706 54.847 54.000 0.234 0.000 0.852 86 D CB -0.411 40.560 40.800 0.285 0.000 0.947 86 D HN 0.073 nan 8.370 nan 0.000 0.494 87 T N 1.589 116.252 114.554 0.181 0.000 2.709 87 T HA 0.289 4.639 4.350 -0.001 0.000 0.269 87 T C 0.230 174.994 174.700 0.107 0.000 1.008 87 T CA 0.431 62.625 62.100 0.156 0.000 1.194 87 T CB 0.141 69.081 68.868 0.120 0.000 0.986 87 T HN 0.197 nan 8.240 nan 0.000 0.508 88 A N 3.397 126.277 122.820 0.099 0.000 2.511 88 A HA 0.606 4.926 4.320 -0.001 0.000 0.293 88 A C -0.958 176.567 177.584 -0.098 0.000 1.098 88 A CA -0.802 51.189 52.037 -0.077 0.000 0.643 88 A CB 0.913 19.749 19.000 -0.273 0.000 1.302 88 A HN 0.507 nan 8.150 nan 0.000 0.446 89 V N 1.701 121.492 119.914 -0.205 0.000 2.356 89 V HA 0.252 4.371 4.120 -0.001 0.000 0.258 89 V C -0.971 174.868 176.094 -0.426 0.000 1.065 89 V CA 0.144 62.278 62.300 -0.278 0.000 0.935 89 V CB -0.658 30.955 31.823 -0.351 0.000 1.061 89 V HN 0.581 nan 8.190 nan 0.000 0.484 90 Y N 4.806 125.024 120.300 -0.138 0.000 2.436 90 Y HA 0.344 4.893 4.550 -0.001 0.000 0.336 90 Y C 0.120 176.052 175.900 0.053 0.000 1.049 90 Y CA 0.122 58.241 58.100 0.031 0.000 1.294 90 Y CB 0.279 38.774 38.460 0.058 0.000 1.179 90 Y HN 0.507 nan 8.280 nan 0.000 0.520 91 Y N 2.331 122.889 120.300 0.430 0.000 2.409 91 Y HA 0.497 5.047 4.550 -0.000 0.000 0.339 91 Y C 0.140 176.203 175.900 0.272 0.000 1.033 91 Y CA -1.158 57.167 58.100 0.374 0.000 1.094 91 Y CB 1.379 40.099 38.460 0.434 0.000 1.210 91 Y HN 0.693 nan 8.280 nan 0.000 0.456 92 c N 0.490 119.182 118.600 0.153 0.000 2.435 92 c HA 0.903 5.473 4.570 -0.001 0.000 0.333 92 c C -0.152 173.745 174.090 -0.322 0.000 1.202 92 c CA -0.426 55.641 56.329 -0.436 0.000 1.830 92 c CB 1.019 42.849 42.510 -1.132 0.000 2.326 92 c HN 0.798 nan 8.230 nan 0.000 0.507 93 S N 0.528 115.958 115.700 -0.449 0.000 2.740 93 S HA 0.762 5.232 4.470 -0.001 0.000 0.300 93 S C -1.187 173.205 174.600 -0.346 0.000 1.147 93 S CA -0.679 57.156 58.200 -0.608 0.000 0.871 93 S CB 1.567 64.102 63.200 -1.108 0.000 1.173 93 S HN 0.941 nan 8.310 nan 0.000 0.510 94 R N 1.107 121.378 120.500 -0.382 0.000 2.532 94 R HA 0.546 4.885 4.340 -0.001 0.000 0.297 94 R C -1.350 174.811 176.300 -0.231 0.000 0.984 94 R CA -0.248 55.739 56.100 -0.188 0.000 0.884 94 R CB 1.585 31.747 30.300 -0.229 0.000 1.182 94 R HN 0.609 nan 8.270 nan 0.000 0.442 95 S N 2.333 117.985 115.700 -0.079 0.000 2.568 95 S HA 0.752 5.222 4.470 -0.001 0.000 0.302 95 S C -0.966 173.683 174.600 0.081 0.000 1.082 95 S CA -0.344 57.799 58.200 -0.094 0.000 1.009 95 S CB 1.611 64.702 63.200 -0.182 0.000 1.069 95 S HN 0.697 nan 8.310 nan 0.000 0.500 96 S N 2.371 118.099 115.700 0.047 0.000 2.638 96 S HA 0.495 4.965 4.470 -0.001 0.000 0.274 96 S C -0.387 174.144 174.600 -0.114 0.000 1.157 96 S CA -0.741 57.499 58.200 0.068 0.000 0.826 96 S CB 0.337 63.758 63.200 0.368 0.000 1.139 96 S HN 0.718 nan 8.310 nan 0.000 0.474 97 Y N 0.429 120.753 120.300 0.040 0.000 2.395 97 Y HA 0.191 4.741 4.550 -0.001 0.000 0.293 97 Y C 2.773 178.640 175.900 -0.054 0.000 1.123 97 Y CA 0.730 58.821 58.100 -0.014 0.000 1.227 97 Y CB -0.497 37.930 38.460 -0.056 0.000 1.012 97 Y HN 0.861 nan 8.280 nan 0.000 0.552 98 A N -0.004 122.836 122.820 0.033 0.000 1.883 98 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 98 A C 1.263 178.652 177.584 -0.325 0.000 1.186 98 A CA 1.727 53.642 52.037 -0.203 0.000 0.624 98 A CB -0.918 17.870 19.000 -0.353 0.000 0.822 98 A HN 0.468 nan 8.150 nan 0.000 0.444 99 Y N -1.869 118.447 120.300 0.027 0.000 2.858 99 Y HA 0.420 4.969 4.550 -0.001 0.000 0.196 99 Y C 1.099 176.990 175.900 -0.014 0.000 0.925 99 Y CA -0.401 57.693 58.100 -0.011 0.000 1.172 99 Y CB -0.234 38.196 38.460 -0.050 0.000 1.050 99 Y HN 0.000 nan 8.280 nan 0.000 0.460 100 M N 2.965 122.482 119.600 -0.139 0.000 2.266 100 M HA -0.005 4.475 4.480 -0.001 0.000 0.340 100 M C -0.098 176.124 176.300 -0.130 0.000 1.486 100 M CA 0.223 55.361 55.300 -0.270 0.000 1.209 100 M CB 0.239 32.571 32.600 -0.446 0.000 1.714 100 M HN 0.600 nan 8.290 nan 0.000 0.459 101 D N 2.696 122.923 120.400 -0.288 0.000 2.423 101 D HA -0.024 4.616 4.640 -0.001 0.000 0.212 101 D C -0.396 175.600 176.300 -0.507 0.000 1.060 101 D CA 0.430 54.179 54.000 -0.418 0.000 0.872 101 D CB 0.410 40.770 40.800 -0.734 0.000 1.012 101 D HN 0.418 nan 8.370 nan 0.000 0.503 102 Y N -0.328 119.853 120.300 -0.200 0.000 2.361 102 Y HA 0.397 4.947 4.550 -0.001 0.000 0.337 102 Y C -0.934 174.898 175.900 -0.114 0.000 0.965 102 Y CA -1.299 56.745 58.100 -0.094 0.000 1.091 102 Y CB 1.461 39.792 38.460 -0.215 0.000 1.182 102 Y HN -0.182 nan 8.280 nan 0.000 0.450 103 W N 1.333 122.639 121.300 0.009 0.000 2.761 103 W HA 0.704 5.364 4.660 -0.001 0.000 0.340 103 W C 0.285 176.812 176.519 0.013 0.000 1.072 103 W CA -1.296 56.028 57.345 -0.036 0.000 1.215 103 W CB 1.301 30.671 29.460 -0.149 0.000 1.420 103 W HN 0.638 nan 8.180 nan 0.000 0.519 104 G N 0.673 109.642 108.800 0.282 0.000 2.562 104 G HA2 0.315 4.275 3.960 -0.001 0.000 0.275 104 G HA3 0.315 4.275 3.960 -0.001 0.000 0.275 104 G C 0.381 175.485 174.900 0.339 0.000 1.196 104 G CA -0.432 44.815 45.100 0.245 0.000 0.908 104 G HN 0.532 nan 8.290 nan 0.000 0.524 105 Q N -0.342 119.614 119.800 0.260 0.000 2.170 105 Q HA 0.303 4.643 4.340 -0.001 0.000 0.203 105 Q C 1.218 177.466 176.000 0.412 0.000 0.976 105 Q CA 0.736 56.701 55.803 0.270 0.000 0.858 105 Q CB -0.485 28.346 28.738 0.155 0.000 0.907 105 Q HN 1.669 nan 8.270 nan 0.000 0.433 106 G N -0.046 108.951 108.800 0.329 0.000 2.911 106 G HA2 0.041 4.001 3.960 -0.001 0.000 0.686 106 G HA3 0.041 4.001 3.960 -0.001 0.000 0.686 106 G C -0.349 174.574 174.900 0.039 0.000 1.136 106 G CA -0.473 44.692 45.100 0.107 0.000 0.764 106 G HN 0.555 nan 8.290 nan 0.000 0.626 107 T N 0.568 115.151 114.554 0.048 0.000 2.945 107 T HA 0.745 5.094 4.350 -0.001 0.000 0.286 107 T C 0.321 175.024 174.700 0.006 0.000 1.025 107 T CA -1.052 61.066 62.100 0.030 0.000 1.039 107 T CB 2.253 71.154 68.868 0.055 0.000 1.068 107 T HN 1.345 nan 8.240 nan 0.000 0.497 108 L N 2.778 123.998 121.223 -0.004 0.000 2.265 108 L HA 0.558 4.898 4.340 -0.001 0.000 0.289 108 L C -1.099 175.789 176.870 0.031 0.000 1.033 108 L CA -0.676 54.164 54.840 -0.000 0.000 0.814 108 L CB 0.911 42.946 42.059 -0.039 0.000 1.203 108 L HN 0.597 nan 8.230 nan 0.000 0.423 109 V N 4.285 124.268 119.914 0.114 0.000 2.427 109 V HA 0.498 4.617 4.120 -0.001 0.000 0.286 109 V C 0.291 176.442 176.094 0.094 0.000 1.034 109 V CA -0.424 61.929 62.300 0.088 0.000 0.893 109 V CB 1.690 33.574 31.823 0.101 0.000 0.982 109 V HN 0.869 nan 8.190 nan 0.000 0.452 110 T N 4.006 118.589 114.554 0.049 0.000 2.928 110 T HA 0.600 4.949 4.350 -0.001 0.000 0.296 110 T C -1.156 173.593 174.700 0.081 0.000 1.000 110 T CA -0.414 61.722 62.100 0.060 0.000 0.989 110 T CB 1.366 70.231 68.868 -0.006 0.000 1.005 110 T HN 0.386 nan 8.240 nan 0.000 0.442 111 V N 4.226 124.207 119.914 0.112 0.000 2.304 111 V HA 0.753 4.873 4.120 -0.001 0.000 0.278 111 V C 0.197 176.370 176.094 0.132 0.000 1.018 111 V CA -0.664 61.700 62.300 0.106 0.000 0.814 111 V CB 0.514 32.394 31.823 0.096 0.000 1.021 111 V HN 0.940 nan 8.190 nan 0.000 0.440 112 S N 2.515 118.308 115.700 0.155 0.000 2.607 112 S HA 0.525 4.995 4.470 -0.001 0.000 0.273 112 S C 0.714 175.383 174.600 0.115 0.000 1.148 112 S CA -0.125 58.175 58.200 0.166 0.000 0.833 112 S CB 2.429 65.820 63.200 0.318 0.000 1.130 112 S HN 0.585 nan 8.310 nan 0.000 0.470 113 S N 1.182 116.916 115.700 0.056 0.000 2.575 113 S HA 0.376 4.845 4.470 -0.001 0.000 0.215 113 S C 0.667 175.265 174.600 -0.004 0.000 0.966 113 S CA 0.092 58.307 58.200 0.025 0.000 0.911 113 S CB 0.044 63.245 63.200 0.002 0.000 0.780 113 S HN 0.886 nan 8.310 nan 0.000 0.514 114 A N 1.761 124.556 122.820 -0.043 0.000 2.351 114 A HA 0.601 4.921 4.320 -0.001 0.000 0.257 114 A C 0.442 177.986 177.584 -0.066 0.000 1.087 114 A CA -0.362 51.552 52.037 -0.206 0.000 0.798 114 A CB 0.296 18.897 19.000 -0.665 0.000 1.033 114 A HN 0.241 nan 8.150 nan 0.000 0.488 115 S N 0.581 116.233 115.700 -0.080 0.000 2.565 115 S HA 0.288 4.758 4.470 -0.001 0.000 0.276 115 S C 0.448 175.167 174.600 0.198 0.000 1.326 115 S CA -0.238 57.995 58.200 0.053 0.000 1.045 115 S CB 0.594 63.806 63.200 0.020 0.000 0.918 115 S HN 0.728 nan 8.310 nan 0.000 0.505 116 T N 4.341 119.047 114.554 0.253 0.000 2.831 116 T HA 0.078 4.428 4.350 -0.001 0.000 0.291 116 T C 0.152 174.999 174.700 0.245 0.000 0.981 116 T CA 0.545 62.828 62.100 0.304 0.000 1.174 116 T CB -0.082 68.902 68.868 0.193 0.000 0.929 116 T HN 0.351 nan 8.240 nan 0.000 0.532 117 K N 2.033 122.618 120.400 0.309 0.000 2.316 117 K HA 0.563 4.883 4.320 -0.001 0.000 0.251 117 K C 0.101 176.845 176.600 0.240 0.000 0.934 117 K CA -0.730 55.687 56.287 0.216 0.000 0.802 117 K CB 1.809 34.401 32.500 0.154 0.000 1.171 117 K HN 0.712 nan 8.250 nan 0.000 0.426 118 G N 4.052 112.951 108.800 0.164 0.000 2.372 118 G HA2 0.336 4.296 3.960 -0.001 0.000 0.283 118 G HA3 0.336 4.296 3.960 -0.001 0.000 0.283 118 G C -2.381 172.541 174.900 0.037 0.000 1.177 118 G CA -1.053 44.123 45.100 0.128 0.000 0.842 118 G HN 0.367 nan 8.290 nan 0.000 0.503 119 P HA 0.198 nan 4.420 nan 0.000 0.274 119 P C -0.339 176.892 177.300 -0.114 0.000 1.260 119 P CA -0.306 62.763 63.100 -0.050 0.000 0.793 119 P CB 1.072 32.667 31.700 -0.174 0.000 1.048 120 S N -0.442 115.134 115.700 -0.206 0.000 2.502 120 S HA 0.393 4.863 4.470 -0.001 0.000 0.304 120 S C -0.345 173.833 174.600 -0.703 0.000 1.097 120 S CA -0.641 57.291 58.200 -0.446 0.000 1.045 120 S CB 1.063 63.955 63.200 -0.514 0.000 1.019 120 S HN 0.163 nan 8.310 nan 0.000 0.481 121 V N 4.306 123.858 119.914 -0.604 0.000 2.394 121 V HA 0.572 4.691 4.120 -0.001 0.000 0.282 121 V C -1.136 174.695 176.094 -0.438 0.000 1.031 121 V CA -0.454 61.585 62.300 -0.436 0.000 0.881 121 V CB 0.379 32.073 31.823 -0.216 0.000 0.982 121 V HN 0.721 nan 8.190 nan 0.000 0.451 122 F N 5.587 125.555 119.950 0.030 0.000 2.547 122 F HA 0.566 5.092 4.527 -0.001 0.000 0.316 122 F C -2.274 173.560 175.800 0.057 0.000 1.121 122 F CA -3.167 54.856 58.000 0.040 0.000 0.911 122 F CB 2.069 41.094 39.000 0.041 0.000 1.179 122 F HN 0.292 nan 8.300 nan 0.000 0.443 123 P HA 0.166 nan 4.420 nan 0.000 0.271 123 P C -0.699 176.710 177.300 0.183 0.000 1.216 123 P CA -0.009 63.208 63.100 0.195 0.000 0.771 123 P CB 1.063 32.859 31.700 0.160 0.000 0.864 124 L N 2.849 124.181 121.223 0.182 0.000 2.270 124 L HA 0.413 4.752 4.340 -0.001 0.000 0.286 124 L C 0.928 177.865 176.870 0.112 0.000 1.059 124 L CA -0.652 54.270 54.840 0.137 0.000 0.839 124 L CB 0.588 42.731 42.059 0.141 0.000 1.221 124 L HN 0.381 nan 8.230 nan 0.000 0.431 125 A N 6.086 128.957 122.820 0.086 0.000 2.388 125 A HA 0.575 4.895 4.320 -0.001 0.000 0.257 125 A C -2.237 175.372 177.584 0.042 0.000 1.095 125 A CA -1.134 50.945 52.037 0.070 0.000 0.791 125 A CB -0.182 18.855 19.000 0.061 0.000 1.029 125 A HN 0.407 nan 8.150 nan 0.000 0.489 126 P HA 0.222 nan 4.420 nan 0.000 0.276 126 P C -0.319 176.990 177.300 0.015 0.000 1.253 126 P CA 0.071 63.175 63.100 0.006 0.000 0.766 126 P CB 0.986 32.678 31.700 -0.014 0.000 0.845 127 S N 1.318 117.024 115.700 0.010 0.000 2.801 127 S HA 0.356 4.826 4.470 -0.001 0.000 0.312 127 S C 1.390 175.993 174.600 0.006 0.000 1.112 127 S CA -0.235 57.971 58.200 0.010 0.000 0.943 127 S CB 0.385 63.592 63.200 0.010 0.000 1.269 127 S HN 0.428 nan 8.310 nan 0.000 0.558 128 S N 0.055 115.758 115.700 0.006 0.000 2.474 128 S HA 0.017 4.487 4.470 -0.001 0.000 0.235 128 S C 1.015 175.616 174.600 0.001 0.000 0.997 128 S CA 0.386 58.588 58.200 0.003 0.000 0.949 128 S CB -0.420 62.783 63.200 0.004 0.000 0.766 128 S HN 0.523 nan 8.310 nan 0.000 0.517 129 K N 1.261 121.662 120.400 0.002 0.000 2.417 129 K HA 0.330 4.650 4.320 -0.001 0.000 0.196 129 K C 0.732 177.332 176.600 0.000 0.000 1.023 129 K CA 0.124 56.412 56.287 0.001 0.000 1.122 129 K CB 0.140 32.641 32.500 0.002 0.000 0.850 129 K HN 0.356 nan 8.250 nan 0.000 0.521 130 S N 0.216 115.915 115.700 -0.002 0.000 2.539 130 S HA 0.080 4.549 4.470 -0.001 0.000 0.221 130 S C 0.383 174.976 174.600 -0.012 0.000 0.987 130 S CA -0.060 58.136 58.200 -0.007 0.000 0.929 130 S CB 0.701 63.894 63.200 -0.012 0.000 0.832 130 S HN 0.134 nan 8.310 nan 0.000 0.492 131 T N 1.962 116.512 114.554 -0.008 0.000 2.824 131 T HA 0.545 4.894 4.350 -0.001 0.000 0.280 131 T C -0.425 174.271 174.700 -0.006 0.000 0.995 131 T CA -0.302 61.793 62.100 -0.009 0.000 1.009 131 T CB 1.528 70.392 68.868 -0.006 0.000 0.955 131 T HN -0.111 nan 8.240 nan 0.000 0.452 132 S N 1.737 117.433 115.700 -0.007 0.000 2.673 132 S HA 0.607 5.077 4.470 -0.001 0.000 0.256 132 S C 0.742 175.339 174.600 -0.005 0.000 1.141 132 S CA -0.117 58.080 58.200 -0.004 0.000 1.109 132 S CB 0.986 64.184 63.200 -0.003 0.000 1.101 132 S HN 1.252 nan 8.310 nan 0.000 0.471 133 G N 3.339 112.137 108.800 -0.003 0.000 2.557 133 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.292 133 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.292 133 G C 0.777 175.675 174.900 -0.004 0.000 1.162 133 G CA 0.312 45.410 45.100 -0.003 0.000 0.964 133 G HN 1.347 nan 8.290 nan 0.000 0.541 134 G N 0.058 108.855 108.800 -0.005 0.000 3.324 134 G HA2 0.518 4.477 3.960 -0.001 0.000 0.251 134 G HA3 0.518 4.477 3.960 -0.001 0.000 0.251 134 G C 0.508 175.402 174.900 -0.010 0.000 1.072 134 G CA 1.777 46.874 45.100 -0.005 0.000 0.787 134 G HN 1.390 nan 8.290 nan 0.000 0.537 135 T N -0.525 114.020 114.554 -0.015 0.000 2.945 135 T HA 0.713 5.062 4.350 -0.001 0.000 0.286 135 T C -0.815 173.865 174.700 -0.033 0.000 1.025 135 T CA -0.143 61.941 62.100 -0.027 0.000 1.039 135 T CB 1.796 70.647 68.868 -0.028 0.000 1.068 135 T HN 0.640 nan 8.240 nan 0.000 0.497 136 A N 2.044 124.831 122.820 -0.055 0.000 2.466 136 A HA 0.764 5.083 4.320 -0.001 0.000 0.284 136 A C -0.336 177.186 177.584 -0.103 0.000 1.049 136 A CA -0.473 51.527 52.037 -0.061 0.000 0.760 136 A CB 0.870 19.839 19.000 -0.051 0.000 1.274 136 A HN 1.331 nan 8.150 nan 0.000 0.412 137 A N 2.167 124.939 122.820 -0.081 0.000 2.309 137 A HA 0.801 5.120 4.320 -0.001 0.000 0.298 137 A C -0.227 177.295 177.584 -0.104 0.000 1.165 137 A CA -0.220 51.756 52.037 -0.100 0.000 0.821 137 A CB 0.052 19.029 19.000 -0.038 0.000 1.102 137 A HN 2.012 nan 8.150 nan 0.000 0.500 138 L N 0.173 121.292 121.223 -0.174 0.000 2.341 138 L HA 1.096 5.435 4.340 -0.001 0.000 0.254 138 L C 0.145 176.961 176.870 -0.089 0.000 1.040 138 L CA 0.007 54.776 54.840 -0.119 0.000 0.837 138 L CB 1.393 43.347 42.059 -0.176 0.000 1.425 138 L HN 1.096 nan 8.230 nan 0.000 0.414 139 G N -1.663 107.214 108.800 0.128 0.000 2.588 139 G HA2 0.561 4.521 3.960 -0.001 0.000 0.281 139 G HA3 0.561 4.521 3.960 -0.001 0.000 0.281 139 G C -1.946 173.261 174.900 0.511 0.000 1.223 139 G CA -0.135 45.200 45.100 0.391 0.000 0.871 139 G HN 0.815 nan 8.290 nan 0.000 0.492 140 c N -0.532 118.313 118.600 0.408 0.000 2.871 140 c HA 0.586 5.155 4.570 -0.001 0.000 0.378 140 c C -1.107 173.091 174.090 0.180 0.000 1.052 140 c CA -0.604 55.861 56.329 0.226 0.000 1.250 140 c CB 0.513 43.050 42.510 0.045 0.000 1.689 140 c HN 0.844 nan 8.230 nan 0.000 0.506 141 L N 5.641 126.959 121.223 0.159 0.000 2.265 141 L HA 0.749 5.088 4.340 -0.001 0.000 0.289 141 L C -0.562 176.342 176.870 0.056 0.000 1.033 141 L CA 0.174 55.106 54.840 0.155 0.000 0.814 141 L CB 1.208 43.409 42.059 0.236 0.000 1.203 141 L HN 0.489 nan 8.230 nan 0.000 0.423 142 V N 5.475 125.429 119.914 0.065 0.000 2.318 142 V HA 0.441 4.561 4.120 -0.001 0.000 0.271 142 V C 0.160 176.328 176.094 0.124 0.000 1.030 142 V CA -0.618 61.691 62.300 0.016 0.000 0.844 142 V CB 0.557 32.378 31.823 -0.004 0.000 1.015 142 V HN 0.694 nan 8.190 nan 0.000 0.460 143 K N 3.392 123.817 120.400 0.042 0.000 2.323 143 K HA 0.372 4.691 4.320 -0.001 0.000 0.259 143 K C -0.985 175.680 176.600 0.108 0.000 0.947 143 K CA -0.538 55.812 56.287 0.105 0.000 0.819 143 K CB 1.017 33.606 32.500 0.149 0.000 1.109 143 K HN 0.820 nan 8.250 nan 0.000 0.429 144 D N 3.025 123.482 120.400 0.094 0.000 4.161 144 D HA -0.212 4.428 4.640 -0.001 0.000 0.246 144 D C -1.139 175.224 176.300 0.104 0.000 1.064 144 D CA 1.186 55.208 54.000 0.036 0.000 1.187 144 D CB -0.922 39.904 40.800 0.043 0.000 0.871 144 D HN 0.540 nan 8.370 nan 0.000 0.413 145 Y N -0.547 119.766 120.300 0.022 0.000 2.689 145 Y HA 0.833 5.383 4.550 -0.001 0.000 0.333 145 Y C -1.456 174.590 175.900 0.243 0.000 1.190 145 Y CA -1.515 56.574 58.100 -0.018 0.000 1.063 145 Y CB 1.645 39.886 38.460 -0.366 0.000 1.294 145 Y HN 0.103 nan 8.280 nan 0.000 0.466 146 F N 1.864 122.005 119.950 0.318 0.000 2.714 146 F HA 0.495 5.021 4.527 -0.000 0.000 0.313 146 F C -2.819 173.243 175.800 0.436 0.000 1.104 146 F CA -1.511 56.704 58.000 0.359 0.000 1.005 146 F CB 1.917 41.015 39.000 0.164 0.000 1.268 146 F HN 0.466 nan 8.300 nan 0.000 0.449 147 P HA 0.126 nan 4.420 nan 0.000 0.312 147 P C -0.768 176.508 177.300 -0.040 0.000 1.307 147 P CA 0.035 62.632 63.100 -0.839 0.000 0.738 147 P CB 0.738 32.086 31.700 -0.587 0.000 1.422 148 E N -0.169 119.929 120.200 -0.171 0.000 2.369 148 E HA 0.271 4.621 4.350 -0.001 0.000 0.255 148 E C -1.800 174.784 176.600 -0.026 0.000 1.172 148 E CA -1.122 55.258 56.400 -0.034 0.000 0.932 148 E CB -0.089 29.450 29.700 -0.269 0.000 1.040 148 E HN 0.453 nan 8.360 nan 0.000 0.454 149 P HA 0.363 nan 4.420 nan 0.000 0.321 149 P C -1.342 175.978 177.300 0.033 0.000 1.277 149 P CA -0.603 62.507 63.100 0.016 0.000 0.839 149 P CB 1.417 33.099 31.700 -0.031 0.000 1.352 150 V N -1.404 118.480 119.914 -0.050 0.000 2.760 150 V HA 0.541 4.661 4.120 -0.001 0.000 0.309 150 V C -1.036 175.006 176.094 -0.087 0.000 1.077 150 V CA -0.286 61.939 62.300 -0.125 0.000 0.910 150 V CB 1.809 33.383 31.823 -0.415 0.000 1.008 150 V HN 0.546 nan 8.190 nan 0.000 0.424 151 T N 6.091 120.596 114.554 -0.082 0.000 2.799 151 T HA 0.659 5.008 4.350 -0.001 0.000 0.286 151 T C -0.558 174.088 174.700 -0.091 0.000 0.973 151 T CA -0.270 61.791 62.100 -0.066 0.000 1.035 151 T CB 1.250 70.084 68.868 -0.057 0.000 0.932 151 T HN 0.751 nan 8.240 nan 0.000 0.469 152 V N 3.338 123.206 119.914 -0.076 0.000 2.483 152 V HA 0.675 4.795 4.120 -0.001 0.000 0.297 152 V C 0.105 176.138 176.094 -0.102 0.000 1.027 152 V CA -0.934 61.287 62.300 -0.131 0.000 0.855 152 V CB 1.411 33.165 31.823 -0.115 0.000 0.995 152 V HN 1.012 nan 8.190 nan 0.000 0.424 153 S N 3.181 118.786 115.700 -0.158 0.000 2.689 153 S HA 0.842 5.311 4.470 -0.001 0.000 0.306 153 S C -1.469 173.003 174.600 -0.212 0.000 1.104 153 S CA -0.705 57.452 58.200 -0.070 0.000 0.973 153 S CB 1.935 65.127 63.200 -0.013 0.000 1.121 153 S HN 0.536 nan 8.310 nan 0.000 0.523 154 W N 0.427 121.741 121.300 0.022 0.000 2.689 154 W HA 0.515 5.174 4.660 -0.001 0.000 0.340 154 W C 0.040 176.589 176.519 0.051 0.000 1.060 154 W CA -0.513 56.861 57.345 0.048 0.000 1.218 154 W CB 0.785 30.282 29.460 0.061 0.000 1.410 154 W HN 0.758 nan 8.180 nan 0.000 0.528 155 N N 1.835 120.722 118.700 0.311 0.000 2.712 155 N HA -0.256 4.484 4.740 -0.001 0.000 0.263 155 N C 0.323 175.887 175.510 0.091 0.000 0.954 155 N CA 1.849 54.996 53.050 0.162 0.000 0.812 155 N CB -1.250 37.325 38.487 0.147 0.000 0.912 155 N HN 0.606 nan 8.380 nan 0.000 0.551 156 S N -3.516 112.217 115.700 0.056 0.000 3.380 156 S HA -0.214 4.256 4.470 -0.001 0.000 0.300 156 S C 1.331 175.952 174.600 0.035 0.000 1.255 156 S CA 2.036 60.251 58.200 0.025 0.000 0.963 156 S CB -1.470 61.738 63.200 0.013 0.000 1.106 156 S HN 1.347 nan 8.310 nan 0.000 0.629 157 G N -0.616 108.223 108.800 0.065 0.000 2.336 157 G HA2 0.060 4.020 3.960 -0.001 0.000 0.194 157 G HA3 0.060 4.020 3.960 -0.001 0.000 0.194 157 G C 0.795 175.736 174.900 0.067 0.000 0.999 157 G CA 0.821 45.958 45.100 0.062 0.000 0.669 157 G HN 1.515 nan 8.290 nan 0.000 0.482 158 A N -0.547 122.315 122.820 0.071 0.000 2.014 158 A HA 0.535 4.854 4.320 -0.001 0.000 0.218 158 A C 1.232 178.859 177.584 0.072 0.000 1.163 158 A CA 1.651 53.723 52.037 0.058 0.000 0.652 158 A CB -0.027 19.000 19.000 0.046 0.000 0.808 158 A HN 1.185 nan 8.150 nan 0.000 0.449 159 L N 1.161 122.454 121.223 0.117 0.000 2.272 159 L HA 0.387 4.727 4.340 -0.001 0.000 0.284 159 L C 1.178 178.106 176.870 0.098 0.000 1.045 159 L CA 0.810 55.719 54.840 0.115 0.000 0.842 159 L CB 0.951 43.120 42.059 0.183 0.000 1.224 159 L HN 0.295 nan 8.230 nan 0.000 0.430 160 T N -0.932 113.646 114.554 0.039 0.000 3.000 160 T HA 0.190 4.540 4.350 -0.001 0.000 0.248 160 T C 0.852 175.523 174.700 -0.049 0.000 1.034 160 T CA 0.138 62.246 62.100 0.014 0.000 1.060 160 T CB 0.012 68.886 68.868 0.011 0.000 0.983 160 T HN 0.412 nan 8.240 nan 0.000 0.482 161 S N 0.810 116.475 115.700 -0.059 0.000 2.474 161 S HA 0.521 4.990 4.470 -0.001 0.000 0.276 161 S C 1.309 175.819 174.600 -0.150 0.000 1.227 161 S CA 0.351 58.496 58.200 -0.092 0.000 1.050 161 S CB 0.231 63.396 63.200 -0.059 0.000 0.939 161 S HN 1.051 nan 8.310 nan 0.000 0.490 162 G N 2.691 111.365 108.800 -0.210 0.000 2.175 162 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.244 162 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.244 162 G C 0.099 174.751 174.900 -0.413 0.000 0.982 162 G CA -0.078 44.855 45.100 -0.278 0.000 0.641 162 G HN 0.724 nan 8.290 nan 0.000 0.527 163 V N 2.958 122.650 119.914 -0.370 0.000 2.555 163 V HA 0.428 4.548 4.120 -0.001 0.000 0.286 163 V C 0.254 176.090 176.094 -0.430 0.000 1.044 163 V CA -0.222 61.882 62.300 -0.326 0.000 1.026 163 V CB 1.056 32.798 31.823 -0.135 0.000 0.981 163 V HN 0.350 nan 8.190 nan 0.000 0.480 164 H N 2.440 121.433 119.070 -0.128 0.000 2.708 164 H HA 0.354 4.910 4.556 -0.001 0.000 0.320 164 H C -0.272 174.911 175.328 -0.242 0.000 0.991 164 H CA -0.414 55.478 56.048 -0.261 0.000 1.243 164 H CB 1.824 31.327 29.762 -0.432 0.000 1.446 164 H HN 0.529 nan 8.280 nan 0.000 0.502 165 T N 5.078 119.595 114.554 -0.061 0.000 2.743 165 T HA 0.243 4.593 4.350 -0.001 0.000 0.292 165 T C 0.353 175.023 174.700 -0.049 0.000 0.972 165 T CA -0.430 61.689 62.100 0.032 0.000 0.967 165 T CB -0.107 68.811 68.868 0.084 0.000 0.926 165 T HN 0.197 nan 8.240 nan 0.000 0.459 166 F N 4.563 124.590 119.950 0.129 0.000 2.429 166 F HA 0.307 4.833 4.527 -0.000 0.000 0.348 166 F C -1.504 174.351 175.800 0.090 0.000 1.109 166 F CA -2.198 55.861 58.000 0.099 0.000 1.232 166 F CB 0.222 39.277 39.000 0.091 0.000 1.157 166 F HN 0.349 nan 8.300 nan 0.000 0.564 167 P HA 0.014 nan 4.420 nan 0.000 0.260 167 P C -0.639 176.778 177.300 0.195 0.000 1.172 167 P CA -0.065 63.137 63.100 0.170 0.000 0.760 167 P CB 0.175 31.961 31.700 0.143 0.000 0.773 168 A N 3.612 126.531 122.820 0.166 0.000 2.492 168 A HA 0.354 4.674 4.320 -0.001 0.000 0.236 168 A C 0.090 177.803 177.584 0.215 0.000 1.078 168 A CA 0.063 52.220 52.037 0.200 0.000 0.773 168 A CB -0.035 19.060 19.000 0.159 0.000 1.023 168 A HN 0.405 nan 8.150 nan 0.000 0.504 169 V N 0.981 121.035 119.914 0.233 0.000 2.823 169 V HA 0.455 4.575 4.120 -0.001 0.000 0.312 169 V C -0.064 176.109 176.094 0.130 0.000 1.072 169 V CA -0.769 61.639 62.300 0.180 0.000 0.937 169 V CB 1.619 33.494 31.823 0.087 0.000 1.013 169 V HN 0.782 nan 8.190 nan 0.000 0.430 170 L N 3.244 124.485 121.223 0.030 0.000 2.261 170 L HA 0.404 4.744 4.340 -0.001 0.000 0.289 170 L C 0.324 177.112 176.870 -0.136 0.000 1.059 170 L CA -0.061 54.652 54.840 -0.212 0.000 0.816 170 L CB 1.197 43.145 42.059 -0.185 0.000 1.191 170 L HN 0.819 nan 8.230 nan 0.000 0.431 171 Q N 1.621 121.324 119.800 -0.162 0.000 2.317 171 Q HA 0.150 4.490 4.340 -0.001 0.000 0.229 171 Q C 1.312 177.248 176.000 -0.108 0.000 0.984 171 Q CA -0.449 55.292 55.803 -0.103 0.000 0.911 171 Q CB 1.178 29.863 28.738 -0.088 0.000 1.217 171 Q HN 0.650 nan 8.270 nan 0.000 0.501 172 S N 0.558 116.213 115.700 -0.075 0.000 2.399 172 S HA -0.268 4.202 4.470 -0.001 0.000 0.235 172 S C 1.859 176.405 174.600 -0.090 0.000 1.063 172 S CA 1.949 60.107 58.200 -0.070 0.000 1.070 172 S CB -0.496 62.673 63.200 -0.051 0.000 0.904 172 S HN 0.795 nan 8.310 nan 0.000 0.456 173 S N 0.715 116.356 115.700 -0.098 0.000 2.440 173 S HA 0.124 4.593 4.470 -0.001 0.000 0.238 173 S C 1.647 176.147 174.600 -0.166 0.000 1.010 173 S CA 0.953 59.084 58.200 -0.114 0.000 0.972 173 S CB -0.802 62.338 63.200 -0.100 0.000 0.774 173 S HN 1.127 nan 8.310 nan 0.000 0.501 174 G N -0.009 108.669 108.800 -0.204 0.000 2.131 174 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.223 174 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.223 174 G C -0.423 174.249 174.900 -0.380 0.000 0.990 174 G CA 0.058 44.989 45.100 -0.282 0.000 0.671 174 G HN 0.427 nan 8.290 nan 0.000 0.521 175 L N 0.084 121.105 121.223 -0.337 0.000 2.346 175 L HA 0.738 5.078 4.340 -0.001 0.000 0.276 175 L C 0.313 176.915 176.870 -0.447 0.000 1.006 175 L CA -1.954 52.701 54.840 -0.309 0.000 0.817 175 L CB 1.091 43.047 42.059 -0.172 0.000 1.272 175 L HN 0.141 nan 8.230 nan 0.000 0.421 176 Y N 0.809 120.873 120.300 -0.393 0.000 2.298 176 Y HA 0.607 5.157 4.550 -0.000 0.000 0.329 176 Y C 0.794 176.307 175.900 -0.645 0.000 1.293 176 Y CA -0.021 57.699 58.100 -0.633 0.000 1.388 176 Y CB 1.418 39.295 38.460 -0.972 0.000 1.309 176 Y HN 0.567 nan 8.280 nan 0.000 0.544 177 S N 1.463 117.117 115.700 -0.076 0.000 2.560 177 S HA 0.693 5.163 4.470 -0.001 0.000 0.283 177 S C -2.015 172.718 174.600 0.221 0.000 1.141 177 S CA -0.729 57.550 58.200 0.131 0.000 0.902 177 S CB 0.248 63.484 63.200 0.060 0.000 1.104 177 S HN 0.743 nan 8.310 nan 0.000 0.454 178 L N 1.140 122.523 121.223 0.266 0.000 2.671 178 L HA 1.000 5.340 4.340 -0.001 0.000 0.259 178 L C -0.910 176.087 176.870 0.212 0.000 1.021 178 L CA -0.621 54.361 54.840 0.236 0.000 0.871 178 L CB 1.587 43.811 42.059 0.275 0.000 1.472 178 L HN 0.578 nan 8.230 nan 0.000 0.410 179 S N -0.392 115.458 115.700 0.250 0.000 2.536 179 S HA 0.823 5.293 4.470 -0.001 0.000 0.298 179 S C -0.614 174.232 174.600 0.409 0.000 1.083 179 S CA -0.628 57.736 58.200 0.273 0.000 0.995 179 S CB 1.568 64.892 63.200 0.208 0.000 1.058 179 S HN 0.902 nan 8.310 nan 0.000 0.488 180 S N 1.158 117.080 115.700 0.369 0.000 2.449 180 S HA 0.688 5.158 4.470 -0.001 0.000 0.310 180 S C -0.815 174.107 174.600 0.536 0.000 1.096 180 S CA -0.571 57.896 58.200 0.446 0.000 1.095 180 S CB 0.931 64.402 63.200 0.452 0.000 1.007 180 S HN 0.797 nan 8.310 nan 0.000 0.474 181 V N 5.313 125.459 119.914 0.387 0.000 2.864 181 V HA 0.905 5.024 4.120 -0.001 0.000 0.314 181 V C -0.858 175.181 176.094 -0.091 0.000 1.073 181 V CA -0.436 61.980 62.300 0.193 0.000 0.956 181 V CB 2.070 34.053 31.823 0.268 0.000 1.023 181 V HN 0.772 nan 8.190 nan 0.000 0.435 182 V N 4.892 124.582 119.914 -0.373 0.000 2.841 182 V HA 0.769 4.888 4.120 -0.001 0.000 0.310 182 V C -0.361 175.509 176.094 -0.372 0.000 1.090 182 V CA 0.054 62.050 62.300 -0.507 0.000 0.930 182 V CB 2.676 33.916 31.823 -0.971 0.000 1.014 182 V HN 1.077 nan 8.190 nan 0.000 0.425 183 T N 4.604 118.999 114.554 -0.265 0.000 2.767 183 T HA 0.764 5.113 4.350 -0.001 0.000 0.284 183 T C -0.282 174.296 174.700 -0.204 0.000 0.973 183 T CA -0.351 61.637 62.100 -0.187 0.000 0.996 183 T CB 1.132 69.945 68.868 -0.091 0.000 0.927 183 T HN 1.410 nan 8.240 nan 0.000 0.456 184 V N -0.469 119.326 119.914 -0.199 0.000 3.102 184 V HA 0.781 4.900 4.120 -0.001 0.000 0.312 184 V C -3.080 172.968 176.094 -0.076 0.000 1.135 184 V CA -3.494 58.716 62.300 -0.149 0.000 1.022 184 V CB 1.316 33.007 31.823 -0.221 0.000 1.056 184 V HN 0.531 nan 8.190 nan 0.000 0.436 185 P HA 0.155 nan 4.420 nan 0.000 0.264 185 P C 0.411 177.715 177.300 0.007 0.000 1.179 185 P CA 0.453 63.552 63.100 -0.002 0.000 0.763 185 P CB 0.507 32.219 31.700 0.021 0.000 0.806 186 S N -0.155 115.549 115.700 0.006 0.000 2.556 186 S HA -0.005 4.464 4.470 -0.001 0.000 0.216 186 S C 1.390 176.007 174.600 0.028 0.000 0.970 186 S CA 0.094 58.301 58.200 0.012 0.000 0.912 186 S CB -0.197 63.003 63.200 0.000 0.000 0.790 186 S HN 0.416 nan 8.310 nan 0.000 0.504 187 S N 2.135 117.854 115.700 0.031 0.000 2.436 187 S HA -0.054 4.416 4.470 -0.001 0.000 0.228 187 S C 2.037 176.665 174.600 0.046 0.000 1.014 187 S CA 0.838 59.057 58.200 0.031 0.000 0.950 187 S CB -0.281 62.933 63.200 0.023 0.000 0.784 187 S HN 0.694 nan 8.310 nan 0.000 0.504 188 S N 1.463 117.206 115.700 0.072 0.000 2.496 188 S HA 0.186 4.656 4.470 -0.001 0.000 0.224 188 S C 0.569 175.250 174.600 0.134 0.000 0.996 188 S CA -0.210 58.048 58.200 0.097 0.000 0.927 188 S CB -0.758 62.529 63.200 0.146 0.000 0.774 188 S HN 0.370 nan 8.310 nan 0.000 0.524 189 L N 2.448 123.758 121.223 0.145 0.000 2.562 189 L HA 0.412 4.751 4.340 -0.001 0.000 0.271 189 L C 1.620 178.543 176.870 0.089 0.000 1.167 189 L CA 0.685 55.615 54.840 0.150 0.000 0.917 189 L CB -0.044 42.076 42.059 0.101 0.000 1.187 189 L HN 0.535 nan 8.230 nan 0.000 0.482 190 G N 1.685 110.532 108.800 0.079 0.000 2.345 190 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.218 190 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.218 190 G C 0.967 175.879 174.900 0.020 0.000 1.058 190 G CA 0.560 45.686 45.100 0.044 0.000 0.632 190 G HN 0.639 nan 8.290 nan 0.000 0.508 191 T N -2.046 112.516 114.554 0.013 0.000 2.937 191 T HA 0.310 4.660 4.350 -0.001 0.000 0.260 191 T C 0.985 175.655 174.700 -0.051 0.000 1.051 191 T CA 1.856 63.949 62.100 -0.011 0.000 1.141 191 T CB 0.248 69.113 68.868 -0.005 0.000 0.879 191 T HN 0.305 nan 8.240 nan 0.000 0.459 192 Q N 3.112 122.858 119.800 -0.090 0.000 2.357 192 Q HA 0.333 4.672 4.340 -0.001 0.000 0.266 192 Q C -0.680 175.067 176.000 -0.423 0.000 1.021 192 Q CA -0.202 55.450 55.803 -0.252 0.000 0.784 192 Q CB 1.740 30.290 28.738 -0.313 0.000 1.243 192 Q HN 0.679 nan 8.270 nan 0.000 0.465 193 T N 0.723 115.095 114.554 -0.304 0.000 2.926 193 T HA 0.387 4.737 4.350 -0.001 0.000 0.307 193 T C -0.239 174.241 174.700 -0.366 0.000 1.059 193 T CA -0.033 61.944 62.100 -0.205 0.000 1.122 193 T CB 0.455 69.281 68.868 -0.070 0.000 0.972 193 T HN 0.286 nan 8.240 nan 0.000 0.545 194 Y N 0.746 121.117 120.300 0.119 0.000 2.329 194 Y HA 0.566 5.115 4.550 -0.001 0.000 0.328 194 Y C -0.112 175.948 175.900 0.267 0.000 0.992 194 Y CA -1.261 56.965 58.100 0.210 0.000 1.151 194 Y CB 1.367 39.943 38.460 0.195 0.000 1.150 194 Y HN 0.584 nan 8.280 nan 0.000 0.450 195 I N 3.946 124.745 120.570 0.382 0.000 2.436 195 I HA 0.385 4.554 4.170 -0.001 0.000 0.289 195 I C -0.490 175.611 176.117 -0.028 0.000 1.010 195 I CA -0.948 60.448 61.300 0.160 0.000 1.098 195 I CB 1.298 39.337 38.000 0.065 0.000 1.266 195 I HN 0.680 nan 8.210 nan 0.000 0.434 196 c N 3.242 121.599 118.600 -0.405 0.000 2.330 196 c HA 0.535 5.104 4.570 -0.001 0.000 0.344 196 c C -0.079 173.726 174.090 -0.476 0.000 1.273 196 c CA -0.796 54.961 56.329 -0.953 0.000 1.879 196 c CB -0.501 41.093 42.510 -1.526 0.000 2.376 196 c HN 0.798 nan 8.230 nan 0.000 0.534 197 N N 2.618 121.070 118.700 -0.414 0.000 2.527 197 N HA 0.508 5.248 4.740 -0.001 0.000 0.236 197 N C -0.528 174.843 175.510 -0.231 0.000 0.999 197 N CA -0.399 52.509 53.050 -0.237 0.000 0.935 197 N CB 1.387 39.783 38.487 -0.152 0.000 1.132 197 N HN 0.663 nan 8.380 nan 0.000 0.511 198 V N 1.790 121.582 119.914 -0.203 0.000 2.716 198 V HA 0.443 4.563 4.120 -0.001 0.000 0.304 198 V C 0.192 176.210 176.094 -0.126 0.000 1.053 198 V CA -0.803 61.392 62.300 -0.175 0.000 0.984 198 V CB 1.560 33.274 31.823 -0.181 0.000 1.021 198 V HN 0.757 nan 8.190 nan 0.000 0.467 199 N N 1.230 119.865 118.700 -0.109 0.000 2.578 199 N HA 0.220 4.959 4.740 -0.001 0.000 0.282 199 N C -1.804 173.677 175.510 -0.048 0.000 1.119 199 N CA -0.467 52.539 53.050 -0.073 0.000 0.948 199 N CB 1.384 39.829 38.487 -0.071 0.000 1.546 199 N HN 0.929 nan 8.380 nan 0.000 0.525 200 H N 3.685 122.663 119.070 -0.154 0.000 2.530 200 H HA 0.348 4.903 4.556 -0.001 0.000 0.246 200 H C 0.563 175.835 175.328 -0.094 0.000 1.346 200 H CA -0.315 55.635 56.048 -0.164 0.000 1.424 200 H CB 0.645 30.274 29.762 -0.222 0.000 1.445 200 H HN 0.487 nan 8.280 nan 0.000 0.511 201 K N 2.712 122.956 120.400 -0.260 0.000 2.160 201 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 201 K C -0.888 175.561 176.600 -0.253 0.000 1.047 201 K CA 1.460 57.625 56.287 -0.204 0.000 0.930 201 K CB -0.726 31.687 32.500 -0.144 0.000 0.720 201 K HN 0.492 nan 8.250 nan 0.000 0.450 202 P HA -0.152 nan 4.420 nan 0.000 0.216 202 P C 0.914 178.117 177.300 -0.163 0.000 1.150 202 P CA 1.507 64.423 63.100 -0.306 0.000 0.843 202 P CB 0.052 31.504 31.700 -0.414 0.000 0.787 203 S N -2.503 113.106 115.700 -0.152 0.000 2.588 203 S HA 0.234 4.704 4.470 -0.001 0.000 0.245 203 S C 0.592 175.207 174.600 0.025 0.000 1.021 203 S CA -0.343 57.882 58.200 0.041 0.000 1.006 203 S CB -1.267 62.075 63.200 0.237 0.000 0.830 203 S HN 0.002 nan 8.310 nan 0.000 0.468 204 N N 1.081 119.763 118.700 -0.030 0.000 2.696 204 N HA -0.164 4.576 4.740 -0.001 0.000 0.249 204 N C -1.029 174.478 175.510 -0.004 0.000 1.090 204 N CA 1.230 54.267 53.050 -0.021 0.000 0.716 204 N CB -1.682 36.798 38.487 -0.011 0.000 1.020 204 N HN 0.545 nan 8.380 nan 0.000 0.548 205 T N 1.224 115.784 114.554 0.011 0.000 2.781 205 T HA 0.217 4.567 4.350 -0.001 0.000 0.305 205 T C 0.032 174.724 174.700 -0.013 0.000 1.001 205 T CA -0.409 61.700 62.100 0.016 0.000 0.950 205 T CB 0.887 69.791 68.868 0.060 0.000 0.955 205 T HN 0.084 nan 8.240 nan 0.000 0.471 206 K N 3.385 123.768 120.400 -0.028 0.000 2.394 206 K HA 0.616 4.936 4.320 -0.001 0.000 0.260 206 K C -1.277 175.293 176.600 -0.050 0.000 0.967 206 K CA -0.572 55.689 56.287 -0.044 0.000 0.855 206 K CB 1.480 33.956 32.500 -0.039 0.000 1.101 206 K HN 0.310 nan 8.250 nan 0.000 0.433 207 V N 3.150 123.022 119.914 -0.071 0.000 2.588 207 V HA 0.259 4.379 4.120 -0.001 0.000 0.304 207 V C -0.931 175.106 176.094 -0.094 0.000 1.042 207 V CA -0.876 61.378 62.300 -0.078 0.000 0.877 207 V CB 2.012 33.779 31.823 -0.093 0.000 0.996 207 V HN 0.683 nan 8.190 nan 0.000 0.425 208 D N 3.378 123.734 120.400 -0.073 0.000 2.434 208 D HA 0.287 4.926 4.640 -0.001 0.000 0.275 208 D C -0.249 176.018 176.300 -0.055 0.000 1.172 208 D CA -0.458 53.498 54.000 -0.075 0.000 0.916 208 D CB 1.482 42.252 40.800 -0.049 0.000 1.041 208 D HN 0.321 nan 8.370 nan 0.000 0.501 209 K N 1.277 121.632 120.400 -0.074 0.000 2.201 209 K HA 0.222 4.542 4.320 -0.001 0.000 0.278 209 K C -0.140 176.466 176.600 0.009 0.000 1.027 209 K CA -0.566 55.704 56.287 -0.028 0.000 0.909 209 K CB 1.063 33.544 32.500 -0.031 0.000 1.062 209 K HN -0.033 nan 8.250 nan 0.000 0.465 210 K N 2.870 123.302 120.400 0.053 0.000 2.172 210 K HA 0.342 4.662 4.320 -0.001 0.000 0.276 210 K C -1.214 175.472 176.600 0.142 0.000 1.013 210 K CA -0.729 55.620 56.287 0.103 0.000 0.913 210 K CB 0.915 33.463 32.500 0.081 0.000 1.055 210 K HN 0.338 nan 8.250 nan 0.000 0.461 211 V N 4.545 124.589 119.914 0.217 0.000 2.350 211 V HA 0.330 4.450 4.120 -0.001 0.000 0.285 211 V C -0.562 175.654 176.094 0.204 0.000 1.014 211 V CA -0.808 61.624 62.300 0.220 0.000 0.831 211 V CB 1.236 33.235 31.823 0.294 0.000 1.000 211 V HN 0.789 nan 8.190 nan 0.000 0.433 212 E N 4.387 124.674 120.200 0.145 0.000 2.277 212 E HA 0.573 4.923 4.350 -0.001 0.000 0.266 212 E C -2.424 174.232 176.600 0.093 0.000 0.901 212 E CA -1.914 54.559 56.400 0.123 0.000 0.782 212 E CB 2.295 32.052 29.700 0.094 0.000 1.228 212 E HN 0.359 nan 8.360 nan 0.000 0.424 213 P HA 0.029 nan 4.420 nan 0.000 0.278 213 P C -0.297 177.031 177.300 0.047 0.000 1.268 213 P CA 0.177 63.311 63.100 0.056 0.000 0.813 213 P CB 0.594 32.324 31.700 0.050 0.000 1.180 214 K N -1.190 119.232 120.400 0.036 0.000 2.246 214 K HA 0.549 4.869 4.320 -0.001 0.000 0.239 214 K C 0.148 176.762 176.600 0.024 0.000 1.089 214 K CA -0.691 55.613 56.287 0.029 0.000 0.892 214 K CB 1.120 33.635 32.500 0.024 0.000 1.334 214 K HN 0.228 nan 8.250 nan 0.000 0.507 215 S N 0.000 115.712 115.700 0.019 0.000 2.498 215 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 215 S CA 0.000 58.209 58.200 0.016 0.000 1.107 215 S CB 0.000 63.208 63.200 0.014 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517