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 1t66_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLDETGGG LVQPGRPMKL ScVASGFTFS DYWMNWVRQS PEKGLEWVAQ DATA SEQUENCE IRNKPYNYET YYSDSVKGRF TISRDDSKSS VYLQMNNLRA EDMGIYYcTS DATA SEQUENCE YGYHGAYWGQ GTLVTVSAAK TTAPSVYPLA PGTAALKSSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSALY TLTSSVTVPS SSWPSQTVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRNC 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 0.000 176.566 176.600 -0.057 0.000 1.382 1 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 1 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 2 V N 2.884 122.726 119.914 -0.119 0.000 2.743 2 V HA 0.914 5.038 4.120 0.008 0.000 0.301 2 V C -0.835 175.200 176.094 -0.098 0.000 1.057 2 V CA 0.121 62.328 62.300 -0.155 0.000 1.006 2 V CB 1.211 32.708 31.823 -0.544 0.000 1.024 2 V HN 0.709 nan 8.190 nan 0.000 0.473 3 K N 4.706 125.089 120.400 -0.029 0.000 2.557 3 K HA 0.611 4.936 4.320 0.008 0.000 0.261 3 K C -2.066 174.561 176.600 0.044 0.000 0.932 3 K CA -0.916 55.373 56.287 0.003 0.000 0.829 3 K CB 1.990 34.488 32.500 -0.005 0.000 1.358 3 K HN 0.667 nan 8.250 nan 0.000 0.430 4 L N 2.389 123.650 121.223 0.063 0.000 2.316 4 L HA 0.338 4.683 4.340 0.008 0.000 0.280 4 L C -0.871 176.028 176.870 0.050 0.000 1.006 4 L CA -0.703 54.174 54.840 0.062 0.000 0.836 4 L CB 1.600 43.706 42.059 0.077 0.000 1.221 4 L HN 0.720 nan 8.230 nan 0.000 0.418 5 D N 4.747 125.161 120.400 0.023 0.000 2.443 5 D HA 0.117 4.762 4.640 0.008 0.000 0.221 5 D C -0.442 175.890 176.300 0.054 0.000 1.097 5 D CA -0.207 53.813 54.000 0.034 0.000 0.865 5 D CB 1.102 41.907 40.800 0.008 0.000 1.034 5 D HN 0.486 nan 8.370 nan 0.000 0.511 6 E N 1.575 121.833 120.200 0.096 0.000 2.231 6 E HA 0.464 4.819 4.350 0.008 0.000 0.277 6 E C -0.267 176.412 176.600 0.132 0.000 0.999 6 E CA -0.618 55.884 56.400 0.169 0.000 0.827 6 E CB 1.847 31.707 29.700 0.267 0.000 1.101 6 E HN 0.322 nan 8.360 nan 0.000 0.393 7 T N -2.792 111.841 114.554 0.130 0.000 2.787 7 T HA 0.612 4.966 4.350 0.008 0.000 0.297 7 T C 0.654 175.372 174.700 0.031 0.000 1.221 7 T CA -0.362 61.776 62.100 0.063 0.000 1.006 7 T CB 1.423 70.316 68.868 0.042 0.000 1.328 7 T HN 0.880 nan 8.240 nan 0.000 0.509 8 G N -0.680 108.112 108.800 -0.013 0.000 2.159 8 G HA2 0.128 4.092 3.960 0.008 0.000 0.227 8 G HA3 0.128 4.092 3.960 0.008 0.000 0.227 8 G C 0.519 175.360 174.900 -0.100 0.000 0.986 8 G CA 0.162 45.227 45.100 -0.058 0.000 0.651 8 G HN 1.334 nan 8.290 nan 0.000 0.523 9 G N -0.873 107.880 108.800 -0.078 0.000 2.580 9 G HA2 0.892 4.857 3.960 0.008 0.000 0.278 9 G HA3 0.892 4.857 3.960 0.008 0.000 0.278 9 G C 0.620 175.468 174.900 -0.086 0.000 1.212 9 G CA 0.745 45.787 45.100 -0.097 0.000 0.939 9 G HN 1.802 nan 8.290 nan 0.000 0.513 10 G N -1.667 107.083 108.800 -0.084 0.000 2.350 10 G HA2 0.268 4.233 3.960 0.008 0.000 0.282 10 G HA3 0.268 4.233 3.960 0.008 0.000 0.282 10 G C -1.259 173.600 174.900 -0.067 0.000 1.314 10 G CA -0.575 44.478 45.100 -0.078 0.000 0.915 10 G HN 0.947 nan 8.290 nan 0.000 0.499 11 L N 0.348 121.536 121.223 -0.057 0.000 2.350 11 L HA 0.821 5.166 4.340 0.008 0.000 0.275 11 L C -0.403 176.463 176.870 -0.006 0.000 1.099 11 L CA -0.791 54.035 54.840 -0.024 0.000 0.808 11 L CB 1.135 43.191 42.059 -0.004 0.000 1.149 11 L HN 0.849 nan 8.230 nan 0.000 0.442 12 V N 4.735 124.659 119.914 0.017 0.000 2.969 12 V HA 0.278 4.402 4.120 0.008 0.000 0.304 12 V C -0.759 175.358 176.094 0.038 0.000 1.192 12 V CA -0.594 61.713 62.300 0.011 0.000 0.962 12 V CB 2.535 34.343 31.823 -0.025 0.000 1.045 12 V HN 0.883 nan 8.190 nan 0.000 0.428 13 Q N 6.548 126.369 119.800 0.034 0.000 2.352 13 Q HA 0.324 4.669 4.340 0.008 0.000 0.260 13 Q C -2.314 173.706 176.000 0.034 0.000 0.976 13 Q CA -1.480 54.347 55.803 0.041 0.000 0.881 13 Q CB 0.879 29.636 28.738 0.030 0.000 1.235 13 Q HN 0.545 nan 8.270 nan 0.000 0.419 14 P HA -0.099 nan 4.420 nan 0.000 0.267 14 P C 0.524 177.839 177.300 0.025 0.000 1.200 14 P CA 0.866 63.989 63.100 0.037 0.000 0.772 14 P CB 0.676 32.400 31.700 0.040 0.000 0.855 15 G N 1.833 110.648 108.800 0.025 0.000 2.284 15 G HA2 -0.234 3.731 3.960 0.008 0.000 0.247 15 G HA3 -0.234 3.731 3.960 0.008 0.000 0.247 15 G C 0.484 175.389 174.900 0.009 0.000 1.012 15 G CA -0.172 44.938 45.100 0.017 0.000 0.618 15 G HN 0.606 nan 8.290 nan 0.000 0.521 16 R N 1.294 121.797 120.500 0.005 0.000 2.541 16 R HA 0.531 4.876 4.340 0.008 0.000 0.263 16 R C -2.265 174.022 176.300 -0.022 0.000 1.112 16 R CA -1.037 55.057 56.100 -0.010 0.000 1.170 16 R CB 0.932 31.225 30.300 -0.012 0.000 1.167 16 R HN 0.256 nan 8.270 nan 0.000 0.582 17 P HA 0.370 nan 4.420 nan 0.000 0.287 17 P C -1.377 175.856 177.300 -0.112 0.000 1.290 17 P CA -0.630 62.423 63.100 -0.078 0.000 0.889 17 P CB 1.859 33.514 31.700 -0.076 0.000 1.190 18 M N 0.513 120.009 119.600 -0.174 0.000 2.465 18 M HA 0.456 4.941 4.480 0.008 0.000 0.284 18 M C -1.726 174.410 176.300 -0.274 0.000 1.212 18 M CA -0.461 54.712 55.300 -0.211 0.000 0.910 18 M CB 2.799 35.255 32.600 -0.241 0.000 1.725 18 M HN 0.145 nan 8.290 nan 0.000 0.477 19 K N 4.619 124.878 120.400 -0.235 0.000 2.463 19 K HA 0.627 4.951 4.320 0.008 0.000 0.255 19 K C -2.042 174.425 176.600 -0.222 0.000 0.942 19 K CA -0.541 55.603 56.287 -0.237 0.000 0.814 19 K CB 1.379 33.783 32.500 -0.160 0.000 1.122 19 K HN 0.813 nan 8.250 nan 0.000 0.425 20 L N 2.189 123.223 121.223 -0.314 0.000 2.334 20 L HA 0.497 4.841 4.340 0.008 0.000 0.275 20 L C -0.263 176.603 176.870 -0.006 0.000 1.036 20 L CA -0.761 53.917 54.840 -0.271 0.000 0.807 20 L CB 2.033 43.687 42.059 -0.675 0.000 1.231 20 L HN 0.622 nan 8.230 nan 0.000 0.438 21 S N 0.445 116.250 115.700 0.176 0.000 2.568 21 S HA 0.574 5.048 4.470 0.008 0.000 0.293 21 S C -1.309 173.467 174.600 0.293 0.000 1.089 21 S CA -0.606 57.762 58.200 0.280 0.000 0.945 21 S CB 2.229 65.581 63.200 0.252 0.000 1.077 21 S HN 0.693 nan 8.310 nan 0.000 0.485 22 c N 2.720 121.396 118.600 0.127 0.000 2.551 22 c HA 0.746 5.321 4.570 0.008 0.000 0.332 22 c C -1.256 172.767 174.090 -0.111 0.000 1.139 22 c CA -0.210 56.136 56.329 0.028 0.000 1.328 22 c CB -0.262 42.193 42.510 -0.091 0.000 1.903 22 c HN 0.704 nan 8.230 nan 0.000 0.459 23 V N 5.547 125.404 119.914 -0.094 0.000 2.417 23 V HA 0.821 4.946 4.120 0.008 0.000 0.291 23 V C 0.557 176.560 176.094 -0.152 0.000 1.024 23 V CA -0.156 62.048 62.300 -0.160 0.000 0.861 23 V CB 1.353 33.108 31.823 -0.113 0.000 0.985 23 V HN 1.141 nan 8.190 nan 0.000 0.436 24 A N 3.985 126.650 122.820 -0.258 0.000 2.340 24 A HA 0.986 5.311 4.320 0.008 0.000 0.331 24 A C -0.037 177.331 177.584 -0.359 0.000 1.140 24 A CA -0.321 51.574 52.037 -0.237 0.000 0.801 24 A CB 1.543 20.429 19.000 -0.190 0.000 1.234 24 A HN 1.205 nan 8.150 nan 0.000 0.469 25 S N -0.239 115.280 115.700 -0.302 0.000 2.570 25 S HA 0.730 5.205 4.470 0.008 0.000 0.270 25 S C 0.305 174.769 174.600 -0.226 0.000 1.149 25 S CA 0.078 58.101 58.200 -0.296 0.000 0.837 25 S CB 1.155 64.251 63.200 -0.174 0.000 1.124 25 S HN 2.628 nan 8.310 nan 0.000 0.465 26 G N 0.198 108.885 108.800 -0.188 0.000 2.175 26 G HA2 -0.038 3.927 3.960 0.008 0.000 0.244 26 G HA3 -0.038 3.927 3.960 0.008 0.000 0.244 26 G C -0.251 174.676 174.900 0.046 0.000 0.982 26 G CA 0.408 45.470 45.100 -0.063 0.000 0.641 26 G HN 1.998 nan 8.290 nan 0.000 0.527 27 F N -2.222 117.675 119.950 -0.089 0.000 2.713 27 F HA 0.707 5.238 4.527 0.007 0.000 0.311 27 F C -0.101 175.732 175.800 0.056 0.000 1.141 27 F CA -0.928 57.055 58.000 -0.030 0.000 0.939 27 F CB 0.519 39.441 39.000 -0.129 0.000 1.325 27 F HN -0.017 nan 8.300 nan 0.000 0.453 28 T N 3.304 118.064 114.554 0.344 0.000 2.961 28 T HA 0.052 4.407 4.350 0.008 0.000 0.270 28 T C 0.779 175.738 174.700 0.432 0.000 0.926 28 T CA 0.101 62.377 62.100 0.293 0.000 1.112 28 T CB -0.633 68.423 68.868 0.314 0.000 0.926 28 T HN 0.593 nan 8.240 nan 0.000 0.612 29 F N 3.566 123.499 119.950 -0.027 0.000 2.115 29 F HA -0.247 4.284 4.527 0.008 0.000 0.300 29 F C 2.470 178.452 175.800 0.303 0.000 1.092 29 F CA 2.108 60.135 58.000 0.044 0.000 1.245 29 F CB -0.344 38.559 39.000 -0.160 0.000 0.995 29 F HN 0.564 nan 8.300 nan 0.000 0.481 30 S N -1.158 114.723 115.700 0.301 0.000 2.474 30 S HA -0.137 4.337 4.470 0.008 0.000 0.235 30 S C 1.304 176.022 174.600 0.196 0.000 0.997 30 S CA 1.125 59.443 58.200 0.197 0.000 0.949 30 S CB -0.542 62.797 63.200 0.231 0.000 0.766 30 S HN 0.412 nan 8.310 nan 0.000 0.517 31 D N 0.255 120.834 120.400 0.298 0.000 2.336 31 D HA 0.225 4.870 4.640 0.008 0.000 0.229 31 D C -0.698 175.655 176.300 0.088 0.000 1.061 31 D CA 0.357 54.476 54.000 0.199 0.000 0.875 31 D CB -0.034 40.878 40.800 0.188 0.000 0.904 31 D HN 0.463 nan 8.370 nan 0.000 0.525 32 Y N -1.092 119.272 120.300 0.107 0.000 2.524 32 Y HA 0.379 4.934 4.550 0.008 0.000 0.344 32 Y C -0.309 175.728 175.900 0.228 0.000 1.012 32 Y CA -1.277 56.894 58.100 0.117 0.000 1.068 32 Y CB 1.006 39.553 38.460 0.145 0.000 1.249 32 Y HN -0.198 nan 8.280 nan 0.000 0.468 33 W N 3.672 125.056 121.300 0.140 0.000 2.390 33 W HA 0.497 5.162 4.660 0.007 0.000 0.312 33 W C -0.901 175.691 176.519 0.122 0.000 1.123 33 W CA -1.621 55.774 57.345 0.084 0.000 1.202 33 W CB 0.879 30.363 29.460 0.039 0.000 1.251 33 W HN 0.173 nan 8.180 nan 0.000 0.511 34 M N 4.277 124.024 119.600 0.245 0.000 2.264 34 M HA 0.329 4.813 4.480 0.008 0.000 0.352 34 M C -0.167 176.186 176.300 0.089 0.000 1.173 34 M CA -0.399 54.978 55.300 0.129 0.000 1.075 34 M CB 0.542 33.184 32.600 0.071 0.000 1.621 34 M HN 0.347 nan 8.290 nan 0.000 0.457 35 N N 1.719 120.414 118.700 -0.008 0.000 2.235 35 N HA 0.427 5.171 4.740 0.008 0.000 0.293 35 N C -1.814 173.585 175.510 -0.185 0.000 1.083 35 N CA -0.414 52.634 53.050 -0.003 0.000 0.801 35 N CB 2.243 40.794 38.487 0.107 0.000 1.559 35 N HN 0.564 nan 8.380 nan 0.000 0.472 36 W N 1.048 122.306 121.300 -0.069 0.000 2.520 36 W HA 0.583 5.247 4.660 0.007 0.000 0.323 36 W C -0.233 176.235 176.519 -0.086 0.000 1.062 36 W CA -0.482 56.850 57.345 -0.021 0.000 1.215 36 W CB 1.377 30.873 29.460 0.060 0.000 1.340 36 W HN 0.002 nan 8.180 nan 0.000 0.516 37 V N 4.186 124.217 119.914 0.195 0.000 2.789 37 V HA 0.595 4.720 4.120 0.008 0.000 0.311 37 V C -0.185 176.018 176.094 0.182 0.000 1.073 37 V CA -1.354 61.030 62.300 0.140 0.000 0.921 37 V CB 1.813 33.666 31.823 0.052 0.000 1.009 37 V HN 0.582 nan 8.190 nan 0.000 0.426 38 R N 3.147 123.654 120.500 0.013 0.000 2.854 38 R HA 0.824 5.168 4.340 0.008 0.000 0.271 38 R C -1.142 175.175 176.300 0.028 0.000 0.996 38 R CA -0.838 55.126 56.100 -0.226 0.000 0.961 38 R CB 2.473 32.237 30.300 -0.894 0.000 1.182 38 R HN 0.707 nan 8.270 nan 0.000 0.479 39 Q N 1.532 121.347 119.800 0.027 0.000 2.305 39 Q HA 0.377 4.721 4.340 0.008 0.000 0.271 39 Q C -1.801 174.244 176.000 0.075 0.000 1.046 39 Q CA -0.594 55.294 55.803 0.141 0.000 0.798 39 Q CB 2.225 31.163 28.738 0.332 0.000 1.286 39 Q HN 0.898 nan 8.270 nan 0.000 0.435 40 S N 2.506 118.253 115.700 0.079 0.000 2.546 40 S HA 0.569 5.044 4.470 0.008 0.000 0.274 40 S C -2.213 172.435 174.600 0.079 0.000 1.121 40 S CA -1.113 57.132 58.200 0.074 0.000 0.887 40 S CB 1.848 65.086 63.200 0.063 0.000 1.094 40 S HN 0.598 nan 8.310 nan 0.000 0.474 41 P HA -0.171 nan 4.420 nan 0.000 0.216 41 P C 0.789 178.128 177.300 0.066 0.000 1.150 41 P CA 1.525 64.669 63.100 0.073 0.000 0.843 41 P CB 0.094 31.840 31.700 0.076 0.000 0.787 42 E N 0.973 121.212 120.200 0.065 0.000 2.001 42 E HA -0.138 4.217 4.350 0.008 0.000 0.195 42 E C 1.854 178.487 176.600 0.055 0.000 1.002 42 E CA 1.493 57.927 56.400 0.057 0.000 0.819 42 E CB -0.666 29.068 29.700 0.056 0.000 0.769 42 E HN 0.354 nan 8.360 nan 0.000 0.454 43 K N 0.018 120.453 120.400 0.059 0.000 2.374 43 K HA 0.262 4.586 4.320 0.008 0.000 0.196 43 K C 0.819 177.460 176.600 0.069 0.000 1.023 43 K CA 0.280 56.603 56.287 0.060 0.000 1.103 43 K CB 0.810 33.346 32.500 0.059 0.000 0.848 43 K HN 0.259 nan 8.250 nan 0.000 0.528 44 G N 1.964 110.808 108.800 0.074 0.000 2.550 44 G HA2 -0.304 3.660 3.960 0.008 0.000 0.277 44 G HA3 -0.304 3.660 3.960 0.008 0.000 0.277 44 G C -0.753 174.215 174.900 0.113 0.000 1.190 44 G CA -0.544 44.608 45.100 0.087 0.000 0.971 44 G HN 0.109 nan 8.290 nan 0.000 0.559 45 L N 2.657 123.960 121.223 0.132 0.000 2.315 45 L HA 0.548 4.892 4.340 0.008 0.000 0.283 45 L C 0.662 177.640 176.870 0.179 0.000 1.089 45 L CA 0.252 55.204 54.840 0.186 0.000 0.833 45 L CB 0.359 42.543 42.059 0.207 0.000 1.170 45 L HN 0.775 nan 8.230 nan 0.000 0.442 46 E N 3.003 123.310 120.200 0.177 0.000 2.256 46 E HA 0.264 4.619 4.350 0.008 0.000 0.268 46 E C -1.360 175.375 176.600 0.225 0.000 0.877 46 E CA -0.960 55.552 56.400 0.186 0.000 0.757 46 E CB 0.931 30.709 29.700 0.130 0.000 1.183 46 E HN 0.437 nan 8.360 nan 0.000 0.418 47 W N 4.867 126.209 121.300 0.070 0.000 2.238 47 W HA 0.283 4.947 4.660 0.008 0.000 0.321 47 W C 0.306 176.880 176.519 0.091 0.000 1.293 47 W CA 0.119 57.500 57.345 0.061 0.000 1.204 47 W CB 1.363 30.832 29.460 0.014 0.000 1.167 47 W HN 0.512 nan 8.180 nan 0.000 0.553 48 V N 2.554 122.082 119.914 -0.642 0.000 3.359 48 V HA 0.686 4.811 4.120 0.008 0.000 0.245 48 V C 0.330 175.862 176.094 -0.936 0.000 1.247 48 V CA 0.480 62.436 62.300 -0.573 0.000 1.145 48 V CB -0.498 31.295 31.823 -0.049 0.000 0.906 48 V HN 0.981 nan 8.190 nan 0.000 0.464 49 A N 0.017 122.156 122.820 -1.134 0.000 2.608 49 A HA 0.784 5.109 4.320 0.008 0.000 0.292 49 A C -1.270 176.103 177.584 -0.352 0.000 1.066 49 A CA -0.267 51.331 52.037 -0.731 0.000 0.676 49 A CB 1.740 20.608 19.000 -0.219 0.000 1.277 49 A HN 0.550 nan 8.150 nan 0.000 0.413 50 Q N 0.357 120.083 119.800 -0.124 0.000 2.340 50 Q HA 0.760 5.105 4.340 0.008 0.000 0.276 50 Q C -2.219 173.794 176.000 0.021 0.000 1.048 50 Q CA -0.564 55.310 55.803 0.118 0.000 0.832 50 Q CB 2.106 31.076 28.738 0.388 0.000 1.373 50 Q HN 1.001 nan 8.270 nan 0.000 0.409 51 I N 2.802 123.393 120.570 0.035 0.000 2.512 51 I HA 0.490 4.665 4.170 0.008 0.000 0.287 51 I C -0.944 175.141 176.117 -0.053 0.000 1.069 51 I CA -0.483 60.825 61.300 0.013 0.000 1.056 51 I CB 1.575 39.633 38.000 0.096 0.000 1.229 51 I HN 0.731 nan 8.210 nan 0.000 0.429 52 R N 3.976 124.333 120.500 -0.237 0.000 2.652 52 R HA 0.336 4.680 4.340 0.008 0.000 0.272 52 R C 0.012 176.265 176.300 -0.079 0.000 1.162 52 R CA -0.307 55.458 56.100 -0.558 0.000 1.199 52 R CB 0.426 30.217 30.300 -0.848 0.000 1.166 52 R HN 0.737 nan 8.270 nan 0.000 0.597 53 N N -0.289 118.432 118.700 0.035 0.000 2.566 53 N HA 0.092 4.837 4.740 0.008 0.000 0.299 53 N C 0.249 175.540 175.510 -0.365 0.000 1.277 53 N CA -0.415 52.656 53.050 0.035 0.000 0.965 53 N CB 0.234 38.845 38.487 0.208 0.000 1.142 53 N HN 0.328 nan 8.380 nan 0.000 0.596 54 K N -0.413 119.704 120.400 -0.471 0.000 2.020 54 K HA -0.101 4.223 4.320 0.008 0.000 0.212 54 K C -0.854 175.554 176.600 -0.320 0.000 1.050 54 K CA 1.912 57.835 56.287 -0.607 0.000 0.929 54 K CB -1.189 31.193 32.500 -0.196 0.000 0.714 54 K HN 0.446 nan 8.250 nan 0.000 0.443 55 P HA -0.172 nan 4.420 nan 0.000 0.218 55 P C 0.115 177.184 177.300 -0.385 0.000 1.146 55 P CA 1.423 64.391 63.100 -0.220 0.000 0.820 55 P CB 0.043 31.649 31.700 -0.157 0.000 0.778 56 Y N -1.715 118.529 120.300 -0.094 0.000 2.720 56 Y HA 0.240 4.795 4.550 0.008 0.000 0.277 56 Y C 0.634 176.446 175.900 -0.148 0.000 1.144 56 Y CA -0.486 57.568 58.100 -0.078 0.000 1.221 56 Y CB -0.668 37.769 38.460 -0.039 0.000 1.163 56 Y HN -0.131 nan 8.280 nan 0.000 0.537 57 N N -0.436 118.178 118.700 -0.144 0.000 2.708 57 N HA -0.307 4.438 4.740 0.008 0.000 0.251 57 N C -0.749 174.763 175.510 0.003 0.000 1.123 57 N CA 1.491 54.477 53.050 -0.107 0.000 0.739 57 N CB -1.890 36.600 38.487 0.006 0.000 1.113 57 N HN 0.632 nan 8.380 nan 0.000 0.561 58 Y N -1.822 118.504 120.300 0.044 0.000 3.825 58 Y HA -0.262 4.293 4.550 0.008 0.000 0.221 58 Y C 0.686 176.569 175.900 -0.028 0.000 1.195 58 Y CA 0.802 58.909 58.100 0.012 0.000 1.699 58 Y CB -2.518 35.966 38.460 0.040 0.000 1.531 58 Y HN 0.273 nan 8.280 nan 0.000 0.640 59 E N 0.495 120.711 120.200 0.027 0.000 2.415 59 E HA 0.300 4.655 4.350 0.008 0.000 0.262 59 E C 0.848 177.370 176.600 -0.130 0.000 1.038 59 E CA 0.670 57.029 56.400 -0.068 0.000 0.921 59 E CB 0.614 30.273 29.700 -0.069 0.000 0.950 59 E HN 0.354 nan 8.360 nan 0.000 0.438 60 T N 0.020 114.425 114.554 -0.248 0.000 2.908 60 T HA 0.599 4.954 4.350 0.008 0.000 0.290 60 T C -1.047 173.365 174.700 -0.481 0.000 1.034 60 T CA -0.736 61.221 62.100 -0.238 0.000 1.010 60 T CB 0.722 69.520 68.868 -0.117 0.000 1.068 60 T HN 0.325 nan 8.240 nan 0.000 0.481 61 Y N -0.340 119.816 120.300 -0.240 0.000 2.588 61 Y HA 0.684 5.238 4.550 0.007 0.000 0.343 61 Y C -1.091 174.628 175.900 -0.301 0.000 1.065 61 Y CA -1.121 56.958 58.100 -0.035 0.000 1.038 61 Y CB 2.177 40.737 38.460 0.168 0.000 1.297 61 Y HN 0.761 nan 8.280 nan 0.000 0.467 62 Y N -0.609 119.879 120.300 0.314 0.000 2.588 62 Y HA 0.517 5.072 4.550 0.007 0.000 0.343 62 Y C -0.252 175.744 175.900 0.159 0.000 1.065 62 Y CA -1.353 56.779 58.100 0.052 0.000 1.038 62 Y CB 2.190 40.665 38.460 0.025 0.000 1.297 62 Y HN 0.520 nan 8.280 nan 0.000 0.467 63 S N -0.184 115.600 115.700 0.140 0.000 2.610 63 S HA 0.176 4.650 4.470 0.008 0.000 0.273 63 S C 0.323 175.010 174.600 0.144 0.000 1.274 63 S CA -0.670 57.691 58.200 0.269 0.000 1.023 63 S CB 1.051 64.377 63.200 0.210 0.000 0.962 63 S HN 0.691 nan 8.310 nan 0.000 0.523 64 D N 2.071 122.552 120.400 0.136 0.000 2.203 64 D HA -0.115 4.530 4.640 0.008 0.000 0.199 64 D C 1.766 178.065 176.300 -0.003 0.000 0.997 64 D CA 1.653 55.692 54.000 0.065 0.000 0.863 64 D CB -0.458 40.380 40.800 0.063 0.000 0.928 64 D HN 0.641 nan 8.370 nan 0.000 0.458 65 S N -0.110 115.578 115.700 -0.020 0.000 2.442 65 S HA -0.092 4.382 4.470 0.008 0.000 0.236 65 S C 2.081 176.551 174.600 -0.217 0.000 1.007 65 S CA 1.068 59.215 58.200 -0.087 0.000 0.965 65 S CB 0.159 63.318 63.200 -0.067 0.000 0.773 65 S HN 0.397 nan 8.310 nan 0.000 0.504 66 V N -1.884 117.864 119.914 -0.277 0.000 3.398 66 V HA 0.422 4.546 4.120 0.008 0.000 0.298 66 V C 0.154 176.045 176.094 -0.339 0.000 1.496 66 V CA -0.541 61.429 62.300 -0.549 0.000 1.044 66 V CB -0.363 30.846 31.823 -1.023 0.000 0.880 66 V HN 0.117 nan 8.190 nan 0.000 0.443 67 K N 1.952 122.244 120.400 -0.179 0.000 2.511 67 K HA 0.410 4.735 4.320 0.008 0.000 0.280 67 K C 1.373 177.855 176.600 -0.198 0.000 1.008 67 K CA 1.695 57.872 56.287 -0.184 0.000 1.050 67 K CB 0.126 32.598 32.500 -0.046 0.000 0.889 67 K HN 0.981 nan 8.250 nan 0.000 0.484 68 G N 4.045 112.693 108.800 -0.254 0.000 2.320 68 G HA2 -0.341 3.624 3.960 0.008 0.000 0.242 68 G HA3 -0.341 3.624 3.960 0.008 0.000 0.242 68 G C 1.038 175.865 174.900 -0.121 0.000 1.033 68 G CA 0.527 45.530 45.100 -0.162 0.000 0.620 68 G HN 0.654 nan 8.290 nan 0.000 0.517 69 R N -1.132 119.303 120.500 -0.110 0.000 2.250 69 R HA 0.378 4.722 4.340 0.008 0.000 0.194 69 R C 0.113 176.578 176.300 0.276 0.000 0.927 69 R CA 0.237 56.357 56.100 0.034 0.000 1.052 69 R CB 0.368 30.674 30.300 0.011 0.000 1.055 69 R HN 0.275 nan 8.270 nan 0.000 0.537 70 F N 0.696 120.533 119.950 -0.187 0.000 2.480 70 F HA 0.422 4.954 4.527 0.008 0.000 0.329 70 F C 0.213 175.904 175.800 -0.182 0.000 1.091 70 F CA -1.099 56.821 58.000 -0.133 0.000 0.972 70 F CB 2.076 41.065 39.000 -0.019 0.000 1.150 70 F HN -0.318 nan 8.300 nan 0.000 0.467 71 T N 4.432 119.060 114.554 0.123 0.000 2.881 71 T HA 0.546 4.901 4.350 0.008 0.000 0.290 71 T C -0.863 173.986 174.700 0.250 0.000 1.000 71 T CA -0.441 61.773 62.100 0.190 0.000 0.978 71 T CB 1.753 70.660 68.868 0.065 0.000 0.997 71 T HN 0.505 nan 8.240 nan 0.000 0.443 72 I N 3.093 123.893 120.570 0.382 0.000 2.493 72 I HA 0.748 4.923 4.170 0.008 0.000 0.298 72 I C -0.429 175.828 176.117 0.232 0.000 0.998 72 I CA -0.218 61.239 61.300 0.261 0.000 1.137 72 I CB 1.243 39.371 38.000 0.215 0.000 1.310 72 I HN 0.808 nan 8.210 nan 0.000 0.445 73 S N 6.585 122.443 115.700 0.264 0.000 2.607 73 S HA 0.746 5.220 4.470 0.008 0.000 0.273 73 S C -0.969 173.802 174.600 0.285 0.000 1.148 73 S CA -1.031 57.312 58.200 0.238 0.000 0.833 73 S CB 2.127 65.457 63.200 0.216 0.000 1.130 73 S HN 0.892 nan 8.310 nan 0.000 0.470 74 R N 0.027 120.649 120.500 0.204 0.000 2.808 74 R HA 0.739 5.083 4.340 0.008 0.000 0.272 74 R C -2.165 174.228 176.300 0.155 0.000 0.995 74 R CA -0.744 55.481 56.100 0.208 0.000 0.917 74 R CB 1.729 32.181 30.300 0.255 0.000 1.217 74 R HN 0.623 nan 8.270 nan 0.000 0.471 75 D N 0.860 121.370 120.400 0.184 0.000 2.402 75 D HA 0.141 4.786 4.640 0.008 0.000 0.252 75 D C -0.559 175.826 176.300 0.143 0.000 1.294 75 D CA -0.357 53.717 54.000 0.123 0.000 0.948 75 D CB 1.669 42.557 40.800 0.146 0.000 1.202 75 D HN 0.533 nan 8.370 nan 0.000 0.561 76 D N 1.084 121.617 120.400 0.221 0.000 2.219 76 D HA -0.149 4.496 4.640 0.008 0.000 0.205 76 D C 1.913 178.283 176.300 0.116 0.000 0.970 76 D CA 0.796 54.994 54.000 0.330 0.000 0.851 76 D CB 0.207 41.228 40.800 0.368 0.000 0.943 76 D HN 0.446 nan 8.370 nan 0.000 0.488 77 S N 0.401 116.139 115.700 0.063 0.000 2.402 77 S HA -0.126 4.349 4.470 0.008 0.000 0.229 77 S C 1.449 176.024 174.600 -0.041 0.000 1.021 77 S CA 0.855 59.067 58.200 0.020 0.000 0.974 77 S CB 0.026 63.240 63.200 0.024 0.000 0.800 77 S HN 0.129 nan 8.310 nan 0.000 0.484 78 K N 0.765 121.121 120.400 -0.073 0.000 2.399 78 K HA 0.362 4.687 4.320 0.008 0.000 0.204 78 K C 0.156 176.568 176.600 -0.314 0.000 1.023 78 K CA 0.296 56.504 56.287 -0.132 0.000 1.127 78 K CB 0.468 32.938 32.500 -0.051 0.000 0.856 78 K HN 0.221 nan 8.250 nan 0.000 0.514 79 S N 1.069 116.445 115.700 -0.541 0.000 3.549 79 S HA -0.145 4.330 4.470 0.008 0.000 0.366 79 S C -0.460 173.477 174.600 -1.104 0.000 1.012 79 S CA 0.627 58.090 58.200 -1.228 0.000 1.141 79 S CB -1.220 61.504 63.200 -0.792 0.000 0.910 79 S HN 0.380 nan 8.310 nan 0.000 0.471 80 S N -0.248 115.017 115.700 -0.725 0.000 2.570 80 S HA 0.783 5.258 4.470 0.008 0.000 0.286 80 S C -0.066 174.342 174.600 -0.319 0.000 1.099 80 S CA -0.800 57.115 58.200 -0.474 0.000 0.913 80 S CB 2.272 65.190 63.200 -0.471 0.000 1.085 80 S HN 0.325 nan 8.310 nan 0.000 0.480 81 V N 1.452 121.156 119.914 -0.350 0.000 2.914 81 V HA 0.695 4.819 4.120 0.008 0.000 0.314 81 V C -1.739 174.173 176.094 -0.303 0.000 1.084 81 V CA -0.874 61.343 62.300 -0.140 0.000 0.963 81 V CB 1.165 33.066 31.823 0.131 0.000 1.025 81 V HN 0.900 nan 8.190 nan 0.000 0.432 82 Y N 2.210 122.717 120.300 0.345 0.000 2.553 82 Y HA 0.798 5.353 4.550 0.007 0.000 0.347 82 Y C -0.701 175.261 175.900 0.104 0.000 1.019 82 Y CA -1.055 57.179 58.100 0.224 0.000 1.032 82 Y CB 2.137 40.642 38.460 0.075 0.000 1.284 82 Y HN 0.549 nan 8.280 nan 0.000 0.466 83 L N 2.936 124.100 121.223 -0.099 0.000 2.377 83 L HA 0.515 4.859 4.340 0.008 0.000 0.270 83 L C -1.052 175.557 176.870 -0.435 0.000 0.991 83 L CA -0.716 53.845 54.840 -0.465 0.000 0.851 83 L CB 1.452 42.719 42.059 -1.320 0.000 1.218 83 L HN 0.694 nan 8.230 nan 0.000 0.420 84 Q N 4.896 124.522 119.800 -0.289 0.000 2.331 84 Q HA 0.624 4.969 4.340 0.008 0.000 0.257 84 Q C -1.399 174.341 176.000 -0.432 0.000 0.957 84 Q CA 0.231 55.861 55.803 -0.288 0.000 0.923 84 Q CB 1.132 29.780 28.738 -0.150 0.000 1.212 84 Q HN 0.698 nan 8.270 nan 0.000 0.443 85 M N 3.816 123.083 119.600 -0.555 0.000 2.294 85 M HA 0.511 4.995 4.480 0.008 0.000 0.335 85 M C -0.795 175.376 176.300 -0.214 0.000 1.079 85 M CA -0.527 54.358 55.300 -0.692 0.000 0.982 85 M CB 1.709 33.708 32.600 -1.000 0.000 1.651 85 M HN 0.520 nan 8.290 nan 0.000 0.437 86 N N 1.554 120.265 118.700 0.018 0.000 2.292 86 N HA 0.319 5.064 4.740 0.008 0.000 0.303 86 N C -0.668 174.895 175.510 0.088 0.000 1.140 86 N CA -0.629 52.439 53.050 0.030 0.000 0.788 86 N CB 1.703 40.199 38.487 0.014 0.000 1.361 86 N HN 0.854 nan 8.380 nan 0.000 0.489 87 N N 0.434 119.159 118.700 0.042 0.000 2.688 87 N HA -0.198 4.546 4.740 0.008 0.000 0.258 87 N C -0.965 174.587 175.510 0.070 0.000 1.016 87 N CA -0.120 52.955 53.050 0.042 0.000 0.747 87 N CB -0.795 37.709 38.487 0.028 0.000 0.895 87 N HN 0.422 nan 8.380 nan 0.000 0.543 88 L N 1.057 122.326 121.223 0.077 0.000 2.453 88 L HA 0.175 4.519 4.340 0.008 0.000 0.272 88 L C 1.082 177.996 176.870 0.073 0.000 1.182 88 L CA 0.420 55.321 54.840 0.101 0.000 0.858 88 L CB 0.513 42.614 42.059 0.070 0.000 1.120 88 L HN 0.292 nan 8.230 nan 0.000 0.474 89 R N 1.619 122.168 120.500 0.081 0.000 2.939 89 R HA 0.561 4.905 4.340 0.008 0.000 0.254 89 R C 0.789 177.135 176.300 0.077 0.000 1.123 89 R CA -0.338 55.800 56.100 0.062 0.000 1.020 89 R CB 0.905 31.231 30.300 0.043 0.000 1.206 89 R HN 0.624 nan 8.270 nan 0.000 0.491 90 A N 1.023 123.883 122.820 0.067 0.000 1.940 90 A HA -0.239 4.085 4.320 0.008 0.000 0.219 90 A C 1.755 179.390 177.584 0.086 0.000 1.176 90 A CA 2.101 54.184 52.037 0.078 0.000 0.631 90 A CB -0.793 18.246 19.000 0.065 0.000 0.814 90 A HN 0.894 nan 8.150 nan 0.000 0.446 91 E N -0.586 119.657 120.200 0.072 0.000 2.515 91 E HA -0.141 4.213 4.350 0.008 0.000 0.201 91 E C 0.286 176.944 176.600 0.096 0.000 1.071 91 E CA 1.048 57.490 56.400 0.070 0.000 0.880 91 E CB -0.165 29.562 29.700 0.045 0.000 0.828 91 E HN 0.502 nan 8.360 nan 0.000 0.540 92 D N 0.441 120.922 120.400 0.135 0.000 2.350 92 D HA 0.040 4.685 4.640 0.008 0.000 0.213 92 D C 0.552 177.027 176.300 0.291 0.000 1.031 92 D CA 0.066 54.206 54.000 0.232 0.000 0.861 92 D CB 0.093 41.063 40.800 0.284 0.000 0.926 92 D HN 0.324 nan 8.370 nan 0.000 0.520 93 M N 0.847 120.567 119.600 0.200 0.000 2.248 93 M HA 0.310 4.795 4.480 0.008 0.000 0.345 93 M C 0.363 176.774 176.300 0.185 0.000 1.243 93 M CA 0.871 56.288 55.300 0.196 0.000 1.090 93 M CB 0.406 33.092 32.600 0.144 0.000 1.683 93 M HN 0.155 nan 8.290 nan 0.000 0.450 94 G N 4.280 113.204 108.800 0.208 0.000 2.341 94 G HA2 0.230 4.195 3.960 0.008 0.000 0.293 94 G HA3 0.230 4.195 3.960 0.008 0.000 0.293 94 G C -1.746 173.232 174.900 0.130 0.000 1.298 94 G CA -1.092 44.071 45.100 0.106 0.000 0.868 94 G HN 0.767 nan 8.290 nan 0.000 0.540 95 I N 0.712 121.281 120.570 -0.000 0.000 2.342 95 I HA 0.373 4.547 4.170 0.008 0.000 0.291 95 I C -0.764 175.236 176.117 -0.195 0.000 1.010 95 I CA -0.575 60.681 61.300 -0.074 0.000 1.308 95 I CB 1.041 38.913 38.000 -0.213 0.000 1.400 95 I HN 0.359 nan 8.210 nan 0.000 0.488 96 Y N 6.048 126.253 120.300 -0.158 0.000 2.328 96 Y HA 0.416 4.971 4.550 0.007 0.000 0.337 96 Y C -0.590 175.328 175.900 0.029 0.000 1.008 96 Y CA -0.404 57.707 58.100 0.018 0.000 1.129 96 Y CB 0.823 39.345 38.460 0.102 0.000 1.185 96 Y HN 0.325 nan 8.280 nan 0.000 0.476 97 Y N 1.531 122.065 120.300 0.389 0.000 2.377 97 Y HA 0.428 4.982 4.550 0.007 0.000 0.339 97 Y C 0.042 175.924 175.900 -0.030 0.000 1.011 97 Y CA -1.112 57.117 58.100 0.215 0.000 1.093 97 Y CB 1.348 39.907 38.460 0.164 0.000 1.201 97 Y HN 0.601 nan 8.280 nan 0.000 0.455 98 c N 3.779 122.305 118.600 -0.123 0.000 2.435 98 c HA 0.801 5.376 4.570 0.008 0.000 0.375 98 c C 0.166 174.030 174.090 -0.377 0.000 1.281 98 c CA 0.037 55.951 56.329 -0.693 0.000 1.963 98 c CB -1.206 40.887 42.510 -0.694 0.000 2.490 98 c HN 0.931 nan 8.230 nan 0.000 0.557 99 T N 2.525 116.831 114.554 -0.414 0.000 2.903 99 T HA 0.766 5.121 4.350 0.008 0.000 0.299 99 T C -0.731 173.936 174.700 -0.055 0.000 1.093 99 T CA -0.436 61.481 62.100 -0.304 0.000 1.002 99 T CB 1.521 70.052 68.868 -0.562 0.000 1.127 99 T HN 1.079 nan 8.240 nan 0.000 0.488 100 S N 1.259 116.958 115.700 -0.002 0.000 2.532 100 S HA 0.693 5.168 4.470 0.008 0.000 0.299 100 S C -1.694 172.989 174.600 0.137 0.000 1.105 100 S CA -0.827 57.454 58.200 0.135 0.000 1.018 100 S CB 0.804 63.994 63.200 -0.017 0.000 1.021 100 S HN 0.706 nan 8.310 nan 0.000 0.483 101 Y N 1.309 121.744 120.300 0.225 0.000 2.364 101 Y HA 0.757 5.312 4.550 0.008 0.000 0.340 101 Y C 0.802 176.648 175.900 -0.090 0.000 0.975 101 Y CA -0.032 58.119 58.100 0.083 0.000 1.089 101 Y CB 2.339 40.806 38.460 0.012 0.000 1.192 101 Y HN 1.135 nan 8.280 nan 0.000 0.454 102 G N 0.687 109.324 108.800 -0.271 0.000 3.135 102 G HA2 0.108 4.073 3.960 0.008 0.000 0.278 102 G HA3 0.108 4.073 3.960 0.008 0.000 0.278 102 G C -0.573 174.059 174.900 -0.446 0.000 1.302 102 G CA -0.415 44.264 45.100 -0.702 0.000 0.880 102 G HN 0.475 nan 8.290 nan 0.000 0.574 103 Y N -0.166 119.760 120.300 -0.623 0.000 2.163 103 Y HA -0.008 4.546 4.550 0.007 0.000 0.288 103 Y C 2.535 178.127 175.900 -0.514 0.000 1.136 103 Y CA 2.312 60.074 58.100 -0.564 0.000 1.147 103 Y CB -0.163 37.913 38.460 -0.640 0.000 0.987 103 Y HN 0.556 nan 8.280 nan 0.000 0.509 104 H N -0.895 118.016 119.070 -0.264 0.000 2.586 104 H HA 0.431 4.992 4.556 0.008 0.000 0.273 104 H C 0.677 175.860 175.328 -0.241 0.000 0.997 104 H CA 0.105 55.981 56.048 -0.287 0.000 1.177 104 H CB 0.576 30.249 29.762 -0.148 0.000 1.471 104 H HN 0.323 nan 8.280 nan 0.000 0.538 105 G N -0.681 108.009 108.800 -0.182 0.000 2.342 105 G HA2 0.585 4.549 3.960 0.008 0.000 0.297 105 G HA3 0.585 4.549 3.960 0.008 0.000 0.297 105 G C -1.822 172.826 174.900 -0.419 0.000 1.313 105 G CA -0.175 44.754 45.100 -0.284 0.000 0.830 105 G HN 0.282 nan 8.290 nan 0.000 0.506 106 A N -1.114 121.305 122.820 -0.668 0.000 2.574 106 A HA 0.866 5.190 4.320 0.008 0.000 0.297 106 A C -2.040 175.034 177.584 -0.849 0.000 1.062 106 A CA -0.628 50.926 52.037 -0.806 0.000 0.686 106 A CB 1.396 19.729 19.000 -1.111 0.000 1.285 106 A HN 1.182 nan 8.150 nan 0.000 0.403 107 Y N -0.889 119.265 120.300 -0.243 0.000 2.512 107 Y HA 0.680 5.235 4.550 0.008 0.000 0.348 107 Y C -1.073 174.867 175.900 0.067 0.000 0.990 107 Y CA -0.676 57.381 58.100 -0.073 0.000 1.033 107 Y CB 1.841 40.154 38.460 -0.245 0.000 1.259 107 Y HN 0.720 nan 8.280 nan 0.000 0.461 108 W N 1.117 122.438 121.300 0.035 0.000 2.656 108 W HA 0.683 5.347 4.660 0.007 0.000 0.327 108 W C 0.430 176.993 176.519 0.074 0.000 1.041 108 W CA -1.241 56.116 57.345 0.021 0.000 1.229 108 W CB 1.678 31.089 29.460 -0.083 0.000 1.397 108 W HN 0.714 nan 8.180 nan 0.000 0.479 109 G N 1.218 110.187 108.800 0.281 0.000 2.631 109 G HA2 0.046 4.011 3.960 0.008 0.000 0.271 109 G HA3 0.046 4.011 3.960 0.008 0.000 0.271 109 G C 0.532 175.659 174.900 0.379 0.000 1.302 109 G CA -0.258 44.995 45.100 0.254 0.000 1.002 109 G HN 0.505 nan 8.290 nan 0.000 0.519 110 Q N -0.370 119.603 119.800 0.288 0.000 2.311 110 Q HA 0.171 4.515 4.340 0.008 0.000 0.203 110 Q C 1.249 177.456 176.000 0.346 0.000 0.954 110 Q CA 0.939 56.919 55.803 0.295 0.000 0.885 110 Q CB 0.230 29.069 28.738 0.168 0.000 0.963 110 Q HN 1.080 nan 8.270 nan 0.000 0.471 111 G N 0.876 109.832 108.800 0.259 0.000 2.712 111 G HA2 -0.168 3.796 3.960 0.008 0.000 0.686 111 G HA3 -0.168 3.796 3.960 0.008 0.000 0.686 111 G C -0.802 174.098 174.900 -0.001 0.000 1.181 111 G CA -0.122 44.926 45.100 -0.086 0.000 0.762 111 G HN 0.082 nan 8.290 nan 0.000 0.641 112 T N 0.853 115.411 114.554 0.006 0.000 2.879 112 T HA 0.556 4.911 4.350 0.008 0.000 0.290 112 T C -0.285 174.436 174.700 0.035 0.000 0.993 112 T CA -0.479 61.642 62.100 0.034 0.000 0.975 112 T CB 1.159 70.065 68.868 0.063 0.000 0.981 112 T HN 1.524 nan 8.240 nan 0.000 0.439 113 L N 6.610 127.840 121.223 0.011 0.000 2.360 113 L HA 0.601 4.946 4.340 0.008 0.000 0.276 113 L C -0.751 176.130 176.870 0.019 0.000 1.121 113 L CA 0.148 55.004 54.840 0.027 0.000 0.845 113 L CB 0.732 42.789 42.059 -0.005 0.000 1.143 113 L HN 0.480 nan 8.230 nan 0.000 0.452 114 V N 4.582 124.540 119.914 0.073 0.000 2.347 114 V HA 0.438 4.563 4.120 0.008 0.000 0.280 114 V C 0.061 176.189 176.094 0.056 0.000 1.021 114 V CA -0.510 61.798 62.300 0.014 0.000 0.847 114 V CB 1.428 33.211 31.823 -0.068 0.000 0.990 114 V HN 0.852 nan 8.190 nan 0.000 0.444 115 T N 4.589 119.153 114.554 0.015 0.000 2.758 115 T HA 0.471 4.826 4.350 0.008 0.000 0.285 115 T C -0.211 174.527 174.700 0.064 0.000 0.981 115 T CA -0.378 61.746 62.100 0.041 0.000 0.965 115 T CB 1.472 70.323 68.868 -0.028 0.000 0.927 115 T HN 0.309 nan 8.240 nan 0.000 0.448 116 V N 3.519 123.494 119.914 0.101 0.000 2.294 116 V HA 0.662 4.787 4.120 0.008 0.000 0.272 116 V C 0.130 176.304 176.094 0.133 0.000 1.027 116 V CA -0.286 62.074 62.300 0.099 0.000 0.823 116 V CB 0.729 32.607 31.823 0.092 0.000 1.030 116 V HN 0.934 nan 8.190 nan 0.000 0.457 117 S N 3.032 118.824 115.700 0.154 0.000 2.550 117 S HA 0.716 5.190 4.470 0.008 0.000 0.270 117 S C 0.735 175.422 174.600 0.144 0.000 1.145 117 S CA 0.295 58.605 58.200 0.183 0.000 0.852 117 S CB 2.138 65.553 63.200 0.359 0.000 1.119 117 S HN 0.752 nan 8.310 nan 0.000 0.465 118 A N 2.275 125.147 122.820 0.088 0.000 1.975 118 A HA 0.616 4.941 4.320 0.008 0.000 0.215 118 A C 1.301 178.910 177.584 0.043 0.000 1.170 118 A CA 0.991 53.059 52.037 0.052 0.000 0.656 118 A CB -1.125 17.886 19.000 0.019 0.000 0.821 118 A HN 1.463 nan 8.150 nan 0.000 0.449 119 A N 0.783 123.604 122.820 0.002 0.000 2.577 119 A HA 0.316 4.640 4.320 0.008 0.000 0.233 119 A C 0.585 178.207 177.584 0.064 0.000 1.076 119 A CA 0.706 52.682 52.037 -0.102 0.000 0.767 119 A CB -0.111 18.570 19.000 -0.532 0.000 1.017 119 A HN 0.685 nan 8.150 nan 0.000 0.511 120 K N 0.475 120.898 120.400 0.039 0.000 2.123 120 K HA 0.517 4.842 4.320 0.008 0.000 0.248 120 K C -0.609 176.144 176.600 0.256 0.000 0.969 120 K CA -0.479 55.887 56.287 0.132 0.000 0.882 120 K CB 0.792 33.335 32.500 0.072 0.000 1.080 120 K HN 0.429 nan 8.250 nan 0.000 0.441 121 T N 2.216 116.924 114.554 0.257 0.000 2.867 121 T HA 0.070 4.425 4.350 0.008 0.000 0.297 121 T C -0.569 174.290 174.700 0.266 0.000 0.989 121 T CA 0.165 62.447 62.100 0.302 0.000 1.159 121 T CB 0.221 69.204 68.868 0.191 0.000 0.928 121 T HN 0.542 nan 8.240 nan 0.000 0.538 122 T N 3.221 117.975 114.554 0.333 0.000 2.809 122 T HA 0.596 4.951 4.350 0.008 0.000 0.284 122 T C 0.373 175.205 174.700 0.220 0.000 0.992 122 T CA -0.709 61.526 62.100 0.226 0.000 0.957 122 T CB 1.340 70.309 68.868 0.169 0.000 0.942 122 T HN 0.759 nan 8.240 nan 0.000 0.439 123 A N 5.635 128.553 122.820 0.164 0.000 2.507 123 A HA 0.517 4.842 4.320 0.008 0.000 0.235 123 A C -2.010 175.586 177.584 0.021 0.000 1.070 123 A CA -0.862 51.245 52.037 0.117 0.000 0.768 123 A CB -0.282 18.773 19.000 0.091 0.000 1.011 123 A HN 0.547 nan 8.150 nan 0.000 0.502 124 P HA 0.294 nan 4.420 nan 0.000 0.282 124 P C -0.763 176.489 177.300 -0.080 0.000 1.259 124 P CA -0.443 62.637 63.100 -0.033 0.000 0.826 124 P CB 1.330 32.939 31.700 -0.152 0.000 1.064 125 S N 0.483 116.121 115.700 -0.103 0.000 2.448 125 S HA 0.316 4.791 4.470 0.008 0.000 0.320 125 S C 0.000 174.265 174.600 -0.558 0.000 1.071 125 S CA -0.565 57.448 58.200 -0.312 0.000 1.113 125 S CB 0.350 63.427 63.200 -0.205 0.000 0.972 125 S HN 0.171 nan 8.310 nan 0.000 0.465 126 V N 5.271 124.836 119.914 -0.583 0.000 2.383 126 V HA 0.445 4.570 4.120 0.008 0.000 0.275 126 V C -1.170 174.599 176.094 -0.542 0.000 1.036 126 V CA -0.411 61.615 62.300 -0.457 0.000 0.889 126 V CB 0.212 31.886 31.823 -0.249 0.000 0.985 126 V HN 0.758 nan 8.190 nan 0.000 0.459 127 Y N 5.924 126.230 120.300 0.011 0.000 2.442 127 Y HA 0.533 5.088 4.550 0.008 0.000 0.344 127 Y C -2.270 173.647 175.900 0.029 0.000 0.976 127 Y CA -3.058 55.055 58.100 0.022 0.000 1.040 127 Y CB 2.123 40.602 38.460 0.032 0.000 1.228 127 Y HN 0.425 nan 8.280 nan 0.000 0.451 128 P HA 0.181 nan 4.420 nan 0.000 0.275 128 P C -1.022 176.367 177.300 0.148 0.000 1.228 128 P CA -0.240 62.949 63.100 0.148 0.000 0.786 128 P CB 1.592 33.373 31.700 0.134 0.000 0.927 129 L N 2.321 123.629 121.223 0.141 0.000 2.366 129 L HA 0.526 4.871 4.340 0.008 0.000 0.266 129 L C 0.360 177.269 176.870 0.064 0.000 1.010 129 L CA -0.705 54.200 54.840 0.109 0.000 0.879 129 L CB 0.344 42.476 42.059 0.123 0.000 1.228 129 L HN 0.448 nan 8.230 nan 0.000 0.439 130 A N 4.701 127.564 122.820 0.072 0.000 2.294 130 A HA 0.962 5.287 4.320 0.008 0.000 0.330 130 A C -2.407 175.223 177.584 0.076 0.000 1.133 130 A CA -1.341 50.738 52.037 0.070 0.000 0.836 130 A CB 0.311 19.418 19.000 0.177 0.000 1.190 130 A HN 0.498 nan 8.150 nan 0.000 0.492 131 P HA 0.221 nan 4.420 nan 0.000 0.269 131 P C 1.105 178.466 177.300 0.102 0.000 1.215 131 P CA 0.298 63.455 63.100 0.095 0.000 0.780 131 P CB 0.666 32.445 31.700 0.132 0.000 0.898 132 G N 0.928 109.771 108.800 0.071 0.000 2.422 132 G HA2 -0.067 3.898 3.960 0.008 0.000 0.218 132 G HA3 -0.067 3.898 3.960 0.008 0.000 0.218 132 G C -0.000 174.939 174.900 0.065 0.000 1.140 132 G CA 0.706 45.841 45.100 0.059 0.000 0.775 132 G HN 0.560 nan 8.290 nan 0.000 0.545 133 T N 0.222 114.821 114.554 0.076 0.000 3.337 133 T HA 0.508 4.863 4.350 0.008 0.000 0.321 133 T C -0.179 174.580 174.700 0.097 0.000 0.852 133 T CA -0.273 61.871 62.100 0.073 0.000 1.242 133 T CB 1.099 69.996 68.868 0.050 0.000 0.979 133 T HN 0.392 nan 8.240 nan 0.000 0.508 134 A N 2.097 125.004 122.820 0.145 0.000 2.500 134 A HA 0.697 5.022 4.320 0.008 0.000 0.285 134 A C 1.025 178.691 177.584 0.136 0.000 1.183 134 A CA 0.429 52.595 52.037 0.215 0.000 0.851 134 A CB -0.346 18.901 19.000 0.412 0.000 1.091 134 A HN 0.977 nan 8.150 nan 0.000 0.521 135 A N 2.557 125.448 122.820 0.117 0.000 2.290 135 A HA 0.807 5.131 4.320 0.008 0.000 0.204 135 A C -0.194 177.440 177.584 0.084 0.000 2.001 135 A CA 0.422 52.505 52.037 0.076 0.000 1.643 135 A CB 0.199 19.229 19.000 0.051 0.000 1.293 135 A HN 1.586 nan 8.150 nan 0.000 0.474 136 L N -0.813 120.448 121.223 0.064 0.000 2.639 136 L HA 0.483 4.828 4.340 0.008 0.000 0.264 136 L C 0.246 177.141 176.870 0.041 0.000 0.948 136 L CA -0.377 54.497 54.840 0.056 0.000 0.912 136 L CB 1.692 43.777 42.059 0.043 0.000 1.294 136 L HN 0.517 nan 8.230 nan 0.000 0.412 137 K N 1.872 122.295 120.400 0.038 0.000 2.026 137 K HA -0.010 4.315 4.320 0.008 0.000 0.208 137 K C 1.103 177.716 176.600 0.022 0.000 1.048 137 K CA 2.228 58.531 56.287 0.027 0.000 0.929 137 K CB 0.103 32.615 32.500 0.021 0.000 0.713 137 K HN 0.685 nan 8.250 nan 0.000 0.439 138 S N -3.441 112.272 115.700 0.020 0.000 5.084 138 S HA 0.121 4.595 4.470 0.008 0.000 0.156 138 S C 0.671 175.280 174.600 0.016 0.000 1.073 138 S CA 0.185 58.394 58.200 0.016 0.000 1.336 138 S CB -0.180 63.028 63.200 0.012 0.000 1.919 138 S HN 0.178 nan 8.310 nan 0.000 0.624 139 S N 0.621 116.329 115.700 0.014 0.000 2.847 139 S HA 0.538 5.013 4.470 0.008 0.000 0.254 139 S C -0.263 174.345 174.600 0.014 0.000 1.039 139 S CA -0.516 57.692 58.200 0.014 0.000 1.113 139 S CB -0.053 63.152 63.200 0.008 0.000 1.092 139 S HN 0.393 nan 8.310 nan 0.000 0.620 140 M N 1.108 120.717 119.600 0.015 0.000 2.791 140 M HA 0.655 5.139 4.480 0.008 0.000 0.286 140 M C -1.189 175.123 176.300 0.019 0.000 1.238 140 M CA -0.820 54.485 55.300 0.008 0.000 0.762 140 M CB 1.529 34.121 32.600 -0.013 0.000 1.758 140 M HN -0.113 nan 8.290 nan 0.000 0.447 141 V N -0.088 119.823 119.914 -0.004 0.000 2.817 141 V HA 0.475 4.599 4.120 0.008 0.000 0.303 141 V C -0.742 175.291 176.094 -0.102 0.000 1.151 141 V CA -0.703 61.590 62.300 -0.012 0.000 0.929 141 V CB 2.066 33.921 31.823 0.054 0.000 1.030 141 V HN 0.892 nan 8.190 nan 0.000 0.427 142 T N 6.009 120.503 114.554 -0.100 0.000 2.767 142 T HA 0.745 5.100 4.350 0.008 0.000 0.284 142 T C -0.334 174.248 174.700 -0.196 0.000 0.973 142 T CA -0.201 61.819 62.100 -0.133 0.000 0.996 142 T CB 0.688 69.526 68.868 -0.049 0.000 0.927 142 T HN 0.395 nan 8.240 nan 0.000 0.456 143 L N 1.871 122.919 121.223 -0.291 0.000 2.286 143 L HA 0.946 5.291 4.340 0.008 0.000 0.265 143 L C 0.664 177.467 176.870 -0.111 0.000 1.012 143 L CA -1.003 53.657 54.840 -0.300 0.000 0.818 143 L CB 2.099 43.851 42.059 -0.511 0.000 1.337 143 L HN 0.771 nan 8.230 nan 0.000 0.438 144 G N -0.938 107.918 108.800 0.094 0.000 2.727 144 G HA2 0.568 4.533 3.960 0.008 0.000 0.289 144 G HA3 0.568 4.533 3.960 0.008 0.000 0.289 144 G C -2.228 172.925 174.900 0.421 0.000 1.418 144 G CA -0.402 44.880 45.100 0.302 0.000 0.818 144 G HN 0.651 nan 8.290 nan 0.000 0.486 145 c N 0.278 119.091 118.600 0.356 0.000 2.716 145 c HA 0.658 5.233 4.570 0.008 0.000 0.366 145 c C -1.281 172.897 174.090 0.145 0.000 1.073 145 c CA -0.717 55.712 56.329 0.166 0.000 1.260 145 c CB 0.198 42.661 42.510 -0.079 0.000 1.755 145 c HN 0.877 nan 8.230 nan 0.000 0.475 146 L N 6.728 128.032 121.223 0.135 0.000 2.282 146 L HA 0.775 5.119 4.340 0.008 0.000 0.288 146 L C -0.604 176.321 176.870 0.092 0.000 1.033 146 L CA 0.078 55.009 54.840 0.151 0.000 0.807 146 L CB 1.679 43.861 42.059 0.206 0.000 1.209 146 L HN 0.533 nan 8.230 nan 0.000 0.423 147 V N 5.733 125.710 119.914 0.104 0.000 2.257 147 V HA 0.372 4.497 4.120 0.008 0.000 0.269 147 V C 0.038 176.249 176.094 0.196 0.000 1.040 147 V CA -0.698 61.651 62.300 0.080 0.000 0.813 147 V CB 0.617 32.471 31.823 0.052 0.000 1.065 147 V HN 0.737 nan 8.190 nan 0.000 0.457 148 K N 3.250 123.729 120.400 0.132 0.000 2.156 148 K HA 0.597 4.922 4.320 0.008 0.000 0.271 148 K C 0.772 177.452 176.600 0.132 0.000 0.995 148 K CA 0.218 56.596 56.287 0.151 0.000 0.890 148 K CB 1.302 33.918 32.500 0.193 0.000 1.073 148 K HN 0.899 nan 8.250 nan 0.000 0.454 149 G N 4.263 113.110 108.800 0.079 0.000 2.296 149 G HA2 -0.269 3.696 3.960 0.008 0.000 0.263 149 G HA3 -0.269 3.696 3.960 0.008 0.000 0.263 149 G C -0.850 174.091 174.900 0.067 0.000 0.887 149 G CA 0.985 46.099 45.100 0.024 0.000 1.318 149 G HN 0.672 nan 8.290 nan 0.000 0.403 150 Y N -0.801 119.539 120.300 0.067 0.000 2.602 150 Y HA 0.891 5.447 4.550 0.010 0.000 0.342 150 Y C -0.685 175.375 175.900 0.267 0.000 1.029 150 Y CA -3.246 54.859 58.100 0.008 0.000 1.080 150 Y CB 1.537 39.814 38.460 -0.305 0.000 1.284 150 Y HN 0.522 nan 8.280 nan 0.000 0.485 151 F N 2.982 123.087 119.950 0.257 0.000 2.654 151 F HA 0.653 5.184 4.527 0.008 0.000 0.314 151 F C -3.047 173.027 175.800 0.456 0.000 1.116 151 F CA -1.951 56.250 58.000 0.335 0.000 1.017 151 F CB 2.440 41.530 39.000 0.149 0.000 1.285 151 F HN 0.466 nan 8.300 nan 0.000 0.448 152 P HA 0.292 nan 4.420 nan 0.000 0.325 152 P C -0.968 176.361 177.300 0.048 0.000 1.298 152 P CA -0.303 62.431 63.100 -0.611 0.000 0.771 152 P CB 1.406 32.619 31.700 -0.811 0.000 1.389 153 E N 0.100 120.213 120.200 -0.144 0.000 2.392 153 E HA 0.243 4.598 4.350 0.008 0.000 0.256 153 E C -1.747 174.827 176.600 -0.042 0.000 1.145 153 E CA -1.001 55.351 56.400 -0.080 0.000 0.929 153 E CB -0.175 29.339 29.700 -0.309 0.000 0.998 153 E HN 0.432 nan 8.360 nan 0.000 0.442 154 P HA 0.343 nan 4.420 nan 0.000 0.292 154 P C -1.047 176.229 177.300 -0.040 0.000 1.304 154 P CA -0.581 62.500 63.100 -0.031 0.000 0.848 154 P CB 1.536 33.211 31.700 -0.043 0.000 1.260 155 V N -0.558 119.280 119.914 -0.126 0.000 2.735 155 V HA 0.449 4.574 4.120 0.008 0.000 0.310 155 V C -0.665 175.345 176.094 -0.140 0.000 1.061 155 V CA -0.335 61.826 62.300 -0.232 0.000 0.913 155 V CB 2.204 33.650 31.823 -0.629 0.000 1.005 155 V HN 0.604 nan 8.190 nan 0.000 0.428 156 T N 5.220 119.701 114.554 -0.121 0.000 2.771 156 T HA 0.631 4.986 4.350 0.008 0.000 0.281 156 T C -0.750 173.881 174.700 -0.115 0.000 0.982 156 T CA -0.286 61.760 62.100 -0.090 0.000 0.978 156 T CB 1.390 70.216 68.868 -0.069 0.000 0.930 156 T HN 0.458 nan 8.240 nan 0.000 0.447 157 V N 4.259 124.112 119.914 -0.102 0.000 2.444 157 V HA 0.683 4.808 4.120 0.008 0.000 0.294 157 V C 0.310 176.325 176.094 -0.131 0.000 1.022 157 V CA -0.778 61.429 62.300 -0.156 0.000 0.850 157 V CB 1.784 33.518 31.823 -0.149 0.000 0.992 157 V HN 1.115 nan 8.190 nan 0.000 0.426 158 T N 0.393 114.832 114.554 -0.192 0.000 2.916 158 T HA 0.729 5.084 4.350 0.008 0.000 0.292 158 T C -1.347 173.242 174.700 -0.185 0.000 1.064 158 T CA -0.734 61.313 62.100 -0.087 0.000 1.011 158 T CB 1.883 70.733 68.868 -0.031 0.000 1.152 158 T HN 0.423 nan 8.240 nan 0.000 0.510 159 W N 0.706 121.989 121.300 -0.027 0.000 2.532 159 W HA 0.584 5.246 4.660 0.003 0.000 0.321 159 W C 0.342 176.851 176.519 -0.017 0.000 1.037 159 W CA -0.325 57.004 57.345 -0.026 0.000 1.220 159 W CB 0.731 30.169 29.460 -0.038 0.000 1.361 159 W HN 0.972 nan 8.180 nan 0.000 0.468 160 N N 3.072 121.900 118.700 0.213 0.000 2.708 160 N HA -0.262 4.482 4.740 0.008 0.000 0.255 160 N C 0.384 175.941 175.510 0.078 0.000 1.046 160 N CA 0.719 53.848 53.050 0.133 0.000 0.715 160 N CB -0.710 37.860 38.487 0.138 0.000 0.895 160 N HN 0.622 nan 8.380 nan 0.000 0.545 161 S N -2.492 113.233 115.700 0.041 0.000 3.002 161 S HA -0.305 4.170 4.470 0.008 0.000 0.289 161 S C 1.433 176.049 174.600 0.027 0.000 1.309 161 S CA 2.174 60.386 58.200 0.019 0.000 1.195 161 S CB -1.237 61.974 63.200 0.018 0.000 1.433 161 S HN 1.287 nan 8.310 nan 0.000 0.711 162 G N -1.085 107.747 108.800 0.054 0.000 2.296 162 G HA2 -0.209 3.755 3.960 0.008 0.000 0.188 162 G HA3 -0.209 3.755 3.960 0.008 0.000 0.188 162 G C 0.697 175.632 174.900 0.058 0.000 1.000 162 G CA 0.512 45.645 45.100 0.055 0.000 0.672 162 G HN 0.781 nan 8.290 nan 0.000 0.483 163 S N -0.431 115.304 115.700 0.058 0.000 2.442 163 S HA 0.111 4.586 4.470 0.008 0.000 0.236 163 S C 0.766 175.392 174.600 0.043 0.000 1.007 163 S CA 0.847 59.074 58.200 0.046 0.000 0.965 163 S CB 0.119 63.346 63.200 0.045 0.000 0.773 163 S HN 0.407 nan 8.310 nan 0.000 0.504 164 L N 1.787 123.051 121.223 0.067 0.000 2.264 164 L HA 0.408 4.752 4.340 0.008 0.000 0.287 164 L C 0.875 177.757 176.870 0.021 0.000 1.039 164 L CA -0.162 54.697 54.840 0.032 0.000 0.829 164 L CB 1.049 43.132 42.059 0.040 0.000 1.211 164 L HN 0.061 nan 8.230 nan 0.000 0.427 165 S N 1.867 117.557 115.700 -0.016 0.000 2.877 165 S HA 0.227 4.701 4.470 0.008 0.000 0.230 165 S C 0.673 175.227 174.600 -0.076 0.000 0.999 165 S CA 0.147 58.332 58.200 -0.025 0.000 0.866 165 S CB 0.044 63.236 63.200 -0.013 0.000 0.819 165 S HN 0.544 nan 8.310 nan 0.000 0.607 166 S N 1.096 116.748 115.700 -0.080 0.000 2.562 166 S HA 0.491 4.966 4.470 0.008 0.000 0.281 166 S C 0.932 175.432 174.600 -0.166 0.000 1.333 166 S CA 0.460 58.596 58.200 -0.107 0.000 1.052 166 S CB 0.500 63.654 63.200 -0.077 0.000 0.884 166 S HN 1.430 nan 8.310 nan 0.000 0.506 167 G N 1.243 109.909 108.800 -0.224 0.000 2.132 167 G HA2 -0.194 3.771 3.960 0.008 0.000 0.228 167 G HA3 -0.194 3.771 3.960 0.008 0.000 0.228 167 G C -0.187 174.464 174.900 -0.415 0.000 1.000 167 G CA -0.105 44.815 45.100 -0.300 0.000 0.693 167 G HN 0.699 nan 8.290 nan 0.000 0.515 168 V N 0.206 119.870 119.914 -0.418 0.000 2.555 168 V HA 0.662 4.787 4.120 0.008 0.000 0.302 168 V C -0.098 175.754 176.094 -0.404 0.000 1.038 168 V CA -0.781 61.290 62.300 -0.382 0.000 0.887 168 V CB 1.822 33.533 31.823 -0.187 0.000 0.991 168 V HN 0.410 nan 8.190 nan 0.000 0.434 169 H N 1.454 120.423 119.070 -0.170 0.000 2.727 169 H HA 0.480 5.042 4.556 0.009 0.000 0.330 169 H C -0.574 174.502 175.328 -0.420 0.000 0.986 169 H CA -0.414 55.433 56.048 -0.334 0.000 1.251 169 H CB 1.705 31.218 29.762 -0.415 0.000 1.493 169 H HN 0.588 nan 8.280 nan 0.000 0.515 170 T N 4.898 119.300 114.554 -0.252 0.000 2.821 170 T HA 0.231 4.585 4.350 0.008 0.000 0.307 170 T C -0.274 174.244 174.700 -0.304 0.000 1.034 170 T CA -0.626 61.379 62.100 -0.159 0.000 0.953 170 T CB -0.093 68.776 68.868 0.001 0.000 0.968 170 T HN 0.232 nan 8.240 nan 0.000 0.462 171 F N 3.621 123.642 119.950 0.119 0.000 2.410 171 F HA 0.376 4.908 4.527 0.008 0.000 0.334 171 F C -1.619 174.232 175.800 0.085 0.000 1.134 171 F CA -2.379 55.672 58.000 0.085 0.000 1.227 171 F CB -0.256 38.788 39.000 0.073 0.000 1.194 171 F HN 0.316 nan 8.300 nan 0.000 0.571 172 P HA 0.138 nan 4.420 nan 0.000 0.269 172 P C -0.888 176.524 177.300 0.187 0.000 1.209 172 P CA -0.222 62.975 63.100 0.162 0.000 0.776 172 P CB 0.469 32.252 31.700 0.139 0.000 0.876 173 A N 2.701 125.614 122.820 0.156 0.000 2.445 173 A HA 0.380 4.704 4.320 0.008 0.000 0.242 173 A C -0.220 177.504 177.584 0.234 0.000 1.075 173 A CA 0.018 52.170 52.037 0.192 0.000 0.777 173 A CB 0.027 19.088 19.000 0.102 0.000 1.013 173 A HN 0.378 nan 8.150 nan 0.000 0.493 174 V N 3.217 123.280 119.914 0.248 0.000 2.604 174 V HA 0.286 4.410 4.120 0.008 0.000 0.305 174 V C -0.007 176.174 176.094 0.146 0.000 1.043 174 V CA -0.523 61.895 62.300 0.198 0.000 0.888 174 V CB 1.719 33.607 31.823 0.109 0.000 0.995 174 V HN 0.799 nan 8.190 nan 0.000 0.429 175 L N 4.135 125.386 121.223 0.047 0.000 2.325 175 L HA 0.422 4.767 4.340 0.008 0.000 0.284 175 L C -0.248 176.537 176.870 -0.142 0.000 1.089 175 L CA 0.102 54.813 54.840 -0.215 0.000 0.836 175 L CB 0.978 42.898 42.059 -0.232 0.000 1.184 175 L HN 0.691 nan 8.230 nan 0.000 0.444 176 Q N 2.621 122.321 119.800 -0.167 0.000 2.292 176 Q HA 0.280 4.625 4.340 0.008 0.000 0.270 176 Q C -0.104 175.818 176.000 -0.130 0.000 1.024 176 Q CA -0.583 55.156 55.803 -0.108 0.000 0.768 176 Q CB 1.792 30.492 28.738 -0.063 0.000 1.250 176 Q HN 0.531 nan 8.270 nan 0.000 0.447 177 S N 2.957 118.589 115.700 -0.112 0.000 3.631 177 S HA -0.148 4.327 4.470 0.008 0.000 0.366 177 S C 0.647 175.147 174.600 -0.168 0.000 0.993 177 S CA 1.135 59.267 58.200 -0.114 0.000 1.167 177 S CB -2.108 61.041 63.200 -0.086 0.000 0.909 177 S HN 1.949 nan 8.310 nan 0.000 0.478 178 A N -1.803 120.887 122.820 -0.217 0.000 2.899 178 A HA -0.197 4.128 4.320 0.008 0.000 0.257 178 A C 0.254 177.590 177.584 -0.414 0.000 1.335 178 A CA 1.561 53.405 52.037 -0.322 0.000 0.924 178 A CB -1.805 17.018 19.000 -0.294 0.000 1.105 178 A HN 0.905 nan 8.150 nan 0.000 0.765 179 L N -2.160 118.862 121.223 -0.335 0.000 2.393 179 L HA 0.677 5.022 4.340 0.008 0.000 0.260 179 L C -0.319 176.320 176.870 -0.385 0.000 1.002 179 L CA -1.178 53.490 54.840 -0.285 0.000 0.818 179 L CB 1.625 43.590 42.059 -0.157 0.000 1.369 179 L HN 0.228 nan 8.230 nan 0.000 0.412 180 Y N 0.016 120.139 120.300 -0.295 0.000 2.320 180 Y HA 0.531 5.086 4.550 0.008 0.000 0.324 180 Y C 0.343 175.945 175.900 -0.496 0.000 1.190 180 Y CA -0.268 57.540 58.100 -0.488 0.000 1.215 180 Y CB 1.984 39.910 38.460 -0.890 0.000 1.221 180 Y HN 0.355 nan 8.280 nan 0.000 0.486 181 T N 4.553 119.100 114.554 -0.012 0.000 2.916 181 T HA 0.624 4.978 4.350 0.008 0.000 0.298 181 T C -1.541 173.275 174.700 0.193 0.000 1.031 181 T CA -0.691 61.465 62.100 0.093 0.000 0.993 181 T CB 1.135 70.046 68.868 0.071 0.000 1.045 181 T HN 0.587 nan 8.240 nan 0.000 0.454 182 L N 2.702 124.087 121.223 0.269 0.000 2.424 182 L HA 0.910 5.255 4.340 0.008 0.000 0.258 182 L C -0.888 176.125 176.870 0.238 0.000 0.995 182 L CA -0.494 54.506 54.840 0.267 0.000 0.821 182 L CB 2.394 44.642 42.059 0.315 0.000 1.383 182 L HN 0.817 nan 8.230 nan 0.000 0.410 183 T N -0.429 114.301 114.554 0.292 0.000 2.901 183 T HA 0.687 5.042 4.350 0.008 0.000 0.293 183 T C -0.781 174.185 174.700 0.443 0.000 1.084 183 T CA -0.804 61.492 62.100 0.325 0.000 1.008 183 T CB 1.723 70.763 68.868 0.288 0.000 1.170 183 T HN 0.571 nan 8.240 nan 0.000 0.509 184 S N 0.667 116.618 115.700 0.419 0.000 2.668 184 S HA 0.663 5.137 4.470 0.008 0.000 0.277 184 S C -0.641 174.285 174.600 0.544 0.000 1.170 184 S CA -0.645 57.824 58.200 0.448 0.000 0.994 184 S CB 0.913 64.364 63.200 0.420 0.000 1.051 184 S HN 1.197 nan 8.310 nan 0.000 0.484 185 S N 2.825 118.750 115.700 0.375 0.000 2.638 185 S HA 0.891 5.366 4.470 0.008 0.000 0.298 185 S C -0.651 173.819 174.600 -0.216 0.000 1.111 185 S CA -0.757 57.541 58.200 0.163 0.000 1.027 185 S CB 1.708 65.053 63.200 0.243 0.000 1.064 185 S HN 1.110 nan 8.310 nan 0.000 0.525 186 V N 1.218 120.823 119.914 -0.514 0.000 2.777 186 V HA 0.621 4.746 4.120 0.008 0.000 0.306 186 V C -1.107 174.694 176.094 -0.487 0.000 1.112 186 V CA -0.164 61.694 62.300 -0.737 0.000 0.917 186 V CB 2.102 33.036 31.823 -1.482 0.000 1.018 186 V HN 1.131 nan 8.190 nan 0.000 0.426 187 T N 6.355 120.700 114.554 -0.348 0.000 2.771 187 T HA 0.689 5.043 4.350 0.008 0.000 0.281 187 T C -0.444 174.133 174.700 -0.206 0.000 0.982 187 T CA -0.281 61.679 62.100 -0.234 0.000 0.978 187 T CB 1.322 70.104 68.868 -0.144 0.000 0.930 187 T HN 1.120 nan 8.240 nan 0.000 0.447 188 V N 1.483 121.299 119.914 -0.164 0.000 2.823 188 V HA 0.759 4.884 4.120 0.008 0.000 0.312 188 V C -2.778 173.307 176.094 -0.016 0.000 1.072 188 V CA -3.292 58.952 62.300 -0.093 0.000 0.937 188 V CB 1.649 33.421 31.823 -0.085 0.000 1.013 188 V HN 0.559 nan 8.190 nan 0.000 0.430 189 P HA 0.091 nan 4.420 nan 0.000 0.262 189 P C 0.881 178.222 177.300 0.068 0.000 1.182 189 P CA 0.410 63.526 63.100 0.026 0.000 0.761 189 P CB 0.998 32.710 31.700 0.019 0.000 0.795 190 S N 2.608 118.349 115.700 0.069 0.000 2.380 190 S HA -0.200 4.275 4.470 0.008 0.000 0.229 190 S C 1.963 176.615 174.600 0.087 0.000 1.043 190 S CA 2.147 60.406 58.200 0.098 0.000 1.038 190 S CB -0.875 62.366 63.200 0.068 0.000 0.872 190 S HN 0.761 nan 8.310 nan 0.000 0.456 191 S N 1.238 116.970 115.700 0.055 0.000 2.453 191 S HA 0.019 4.493 4.470 0.008 0.000 0.231 191 S C 1.747 176.374 174.600 0.045 0.000 1.005 191 S CA 1.002 59.223 58.200 0.035 0.000 0.949 191 S CB -0.364 62.849 63.200 0.022 0.000 0.774 191 S HN 0.376 nan 8.310 nan 0.000 0.510 192 S N -0.197 115.551 115.700 0.080 0.000 2.414 192 S HA 0.155 4.630 4.470 0.008 0.000 0.227 192 S C 0.023 174.725 174.600 0.171 0.000 1.022 192 S CA 0.303 58.565 58.200 0.103 0.000 0.958 192 S CB -0.174 63.086 63.200 0.099 0.000 0.797 192 S HN 0.802 nan 8.310 nan 0.000 0.493 193 W N 2.762 124.060 121.300 -0.003 0.000 2.844 193 W HA 0.462 5.123 4.660 0.003 0.000 0.340 193 W C -2.624 173.899 176.519 0.007 0.000 1.093 193 W CA -2.043 55.304 57.345 0.004 0.000 1.212 193 W CB 1.387 30.848 29.460 0.000 0.000 1.422 193 W HN -0.221 nan 8.180 nan 0.000 0.515 194 P HA -0.025 nan 4.420 nan 0.000 0.255 194 P C 1.027 178.009 177.300 -0.530 0.000 1.427 194 P CA 0.592 62.776 63.100 -1.527 0.000 0.863 194 P CB 0.563 31.309 31.700 -1.589 0.000 1.444 195 S N 0.588 116.137 115.700 -0.252 0.000 2.398 195 S HA -0.168 4.307 4.470 0.008 0.000 0.220 195 S C 1.067 175.641 174.600 -0.043 0.000 1.038 195 S CA 1.123 59.259 58.200 -0.107 0.000 1.080 195 S CB -0.460 62.715 63.200 -0.040 0.000 1.039 195 S HN 0.289 nan 8.310 nan 0.000 0.419 196 Q N 0.805 120.626 119.800 0.035 0.000 2.256 196 Q HA 0.352 4.697 4.340 0.008 0.000 0.232 196 Q C -0.482 175.611 176.000 0.156 0.000 0.965 196 Q CA -0.350 55.502 55.803 0.080 0.000 0.908 196 Q CB 0.960 29.752 28.738 0.089 0.000 1.209 196 Q HN 0.453 nan 8.270 nan 0.000 0.489 197 T N 0.133 114.774 114.554 0.145 0.000 2.817 197 T HA 0.402 4.756 4.350 0.008 0.000 0.293 197 T C -0.242 174.587 174.700 0.216 0.000 0.964 197 T CA -0.675 61.541 62.100 0.193 0.000 1.085 197 T CB 0.644 69.592 68.868 0.133 0.000 0.921 197 T HN 0.229 nan 8.240 nan 0.000 0.502 198 V N 3.260 123.339 119.914 0.276 0.000 2.604 198 V HA 0.826 4.950 4.120 0.008 0.000 0.305 198 V C 0.273 176.521 176.094 0.257 0.000 1.043 198 V CA -0.751 61.692 62.300 0.238 0.000 0.888 198 V CB 1.828 33.741 31.823 0.150 0.000 0.995 198 V HN 1.185 nan 8.190 nan 0.000 0.429 199 T N 1.726 116.436 114.554 0.259 0.000 2.956 199 T HA 0.492 4.847 4.350 0.008 0.000 0.312 199 T C -0.445 174.251 174.700 -0.007 0.000 1.151 199 T CA -0.690 61.495 62.100 0.141 0.000 1.024 199 T CB 1.238 70.148 68.868 0.071 0.000 1.140 199 T HN 0.995 nan 8.240 nan 0.000 0.473 200 c N 3.102 121.488 118.600 -0.358 0.000 2.365 200 c HA 0.859 5.434 4.570 0.008 0.000 0.351 200 c C -0.028 173.809 174.090 -0.422 0.000 1.240 200 c CA -0.994 54.842 56.329 -0.822 0.000 2.062 200 c CB -0.797 40.891 42.510 -1.370 0.000 2.387 200 c HN 0.970 nan 8.230 nan 0.000 0.537 201 N N 0.641 119.117 118.700 -0.373 0.000 2.342 201 N HA 0.696 5.441 4.740 0.008 0.000 0.293 201 N C -1.278 174.090 175.510 -0.237 0.000 1.026 201 N CA -0.568 52.349 53.050 -0.223 0.000 0.857 201 N CB 1.884 40.288 38.487 -0.139 0.000 1.256 201 N HN 0.620 nan 8.380 nan 0.000 0.484 202 V N 0.597 120.397 119.914 -0.190 0.000 2.656 202 V HA 0.877 5.002 4.120 0.008 0.000 0.307 202 V C -0.679 175.339 176.094 -0.128 0.000 1.051 202 V CA -0.759 61.434 62.300 -0.178 0.000 0.893 202 V CB 1.557 33.262 31.823 -0.198 0.000 0.999 202 V HN 0.861 nan 8.190 nan 0.000 0.426 203 A N 2.733 125.484 122.820 -0.115 0.000 2.374 203 A HA 0.724 5.049 4.320 0.008 0.000 0.305 203 A C -0.884 176.670 177.584 -0.050 0.000 1.053 203 A CA -0.466 51.526 52.037 -0.075 0.000 0.726 203 A CB 1.055 20.012 19.000 -0.071 0.000 1.229 203 A HN 1.000 nan 8.150 nan 0.000 0.431 204 H N 4.494 123.474 119.070 -0.150 0.000 2.716 204 H HA 0.280 4.840 4.556 0.007 0.000 0.260 204 H C -2.356 172.914 175.328 -0.097 0.000 1.280 204 H CA -1.796 54.154 56.048 -0.163 0.000 1.506 204 H CB 1.556 31.207 29.762 -0.184 0.000 1.514 204 H HN 0.362 nan 8.280 nan 0.000 0.502 205 P HA -0.234 nan 4.420 nan 0.000 0.217 205 P C 1.504 178.617 177.300 -0.312 0.000 1.162 205 P CA 2.515 65.479 63.100 -0.226 0.000 0.901 205 P CB 0.151 31.752 31.700 -0.166 0.000 0.793 206 A N -0.439 122.080 122.820 -0.502 0.000 1.997 206 A HA -0.223 4.102 4.320 0.008 0.000 0.221 206 A C 2.057 179.473 177.584 -0.280 0.000 1.172 206 A CA 2.537 54.334 52.037 -0.399 0.000 0.645 206 A CB -1.393 17.367 19.000 -0.400 0.000 0.813 206 A HN 0.390 nan 8.150 nan 0.000 0.454 207 S N -2.706 112.799 115.700 -0.324 0.000 2.602 207 S HA 0.363 4.838 4.470 0.008 0.000 0.240 207 S C 0.436 175.018 174.600 -0.029 0.000 0.992 207 S CA 0.687 58.864 58.200 -0.038 0.000 0.971 207 S CB -0.230 63.084 63.200 0.189 0.000 0.855 207 S HN 0.686 nan 8.310 nan 0.000 0.481 208 S N 1.389 117.035 115.700 -0.090 0.000 3.559 208 S HA -0.127 4.348 4.470 0.008 0.000 0.369 208 S C 0.051 174.640 174.600 -0.019 0.000 0.987 208 S CA 0.989 59.157 58.200 -0.054 0.000 1.187 208 S CB -1.947 61.231 63.200 -0.038 0.000 0.914 208 S HN 0.807 nan 8.310 nan 0.000 0.480 209 T N 2.316 116.871 114.554 0.001 0.000 2.824 209 T HA 0.551 4.906 4.350 0.008 0.000 0.280 209 T C -0.114 174.577 174.700 -0.014 0.000 0.995 209 T CA -0.638 61.472 62.100 0.016 0.000 1.009 209 T CB 1.381 70.286 68.868 0.062 0.000 0.955 209 T HN -0.007 nan 8.240 nan 0.000 0.452 210 K N 2.980 123.363 120.400 -0.028 0.000 2.668 210 K HA 0.499 4.823 4.320 0.008 0.000 0.246 210 K C -1.627 174.943 176.600 -0.051 0.000 0.976 210 K CA -0.391 55.869 56.287 -0.045 0.000 0.902 210 K CB 1.676 34.153 32.500 -0.038 0.000 1.172 210 K HN 0.425 nan 8.250 nan 0.000 0.452 211 V N 2.745 122.615 119.914 -0.073 0.000 2.628 211 V HA 0.461 4.585 4.120 0.008 0.000 0.306 211 V C -0.744 175.296 176.094 -0.091 0.000 1.045 211 V CA -0.735 61.519 62.300 -0.078 0.000 0.905 211 V CB 2.057 33.823 31.823 -0.095 0.000 0.997 211 V HN 0.541 nan 8.190 nan 0.000 0.436 212 D N 4.139 124.497 120.400 -0.071 0.000 2.440 212 D HA 0.325 4.970 4.640 0.008 0.000 0.252 212 D C -0.608 175.662 176.300 -0.051 0.000 1.180 212 D CA -0.505 53.453 54.000 -0.070 0.000 0.894 212 D CB 1.625 42.400 40.800 -0.042 0.000 1.111 212 D HN 0.260 nan 8.370 nan 0.000 0.544 213 K N 1.981 122.339 120.400 -0.070 0.000 2.213 213 K HA 0.314 4.639 4.320 0.008 0.000 0.270 213 K C 0.261 176.867 176.600 0.009 0.000 1.002 213 K CA -0.573 55.699 56.287 -0.025 0.000 0.868 213 K CB 2.423 34.906 32.500 -0.029 0.000 1.093 213 K HN 0.179 nan 8.250 nan 0.000 0.454 214 K N 2.583 123.016 120.400 0.055 0.000 2.218 214 K HA 0.325 4.650 4.320 0.008 0.000 0.276 214 K C 0.246 176.932 176.600 0.144 0.000 1.022 214 K CA -0.604 55.746 56.287 0.105 0.000 0.946 214 K CB 0.868 33.432 32.500 0.108 0.000 1.000 214 K HN 0.313 nan 8.250 nan 0.000 0.468 215 I N 4.309 125.001 120.570 0.203 0.000 2.291 215 I HA 0.072 4.247 4.170 0.008 0.000 0.290 215 I C 0.366 176.707 176.117 0.373 0.000 1.050 215 I CA -0.456 60.981 61.300 0.229 0.000 1.245 215 I CB 0.356 38.451 38.000 0.159 0.000 1.405 215 I HN 0.355 nan 8.210 nan 0.000 0.478 216 V N 5.774 125.876 119.914 0.313 0.000 2.966 216 V HA 0.674 4.799 4.120 0.008 0.000 0.317 216 V C -2.498 173.830 176.094 0.390 0.000 1.070 216 V CA -2.277 60.217 62.300 0.323 0.000 1.008 216 V CB 0.985 32.914 31.823 0.176 0.000 1.070 216 V HN 0.442 nan 8.190 nan 0.000 0.457 217 P HA 0.490 nan 4.420 nan 0.000 0.275 217 P C -1.108 176.285 177.300 0.155 0.000 1.227 217 P CA -0.329 62.901 63.100 0.217 0.000 0.781 217 P CB 0.358 32.040 31.700 -0.030 0.000 0.906 218 R N 1.009 121.603 120.500 0.157 0.000 2.539 218 R HA 0.373 4.718 4.340 0.008 0.000 0.295 218 R C -0.206 176.142 176.300 0.081 0.000 1.138 218 R CA -0.632 55.530 56.100 0.103 0.000 0.936 218 R CB 0.239 30.600 30.300 0.102 0.000 1.182 218 R HN 0.274 nan 8.270 nan 0.000 0.459 219 N N 1.531 120.265 118.700 0.055 0.000 2.290 219 N HA -0.027 4.717 4.740 0.008 0.000 0.179 219 N C -0.084 175.448 175.510 0.037 0.000 1.016 219 N CA 0.975 54.051 53.050 0.044 0.000 0.871 219 N CB 0.242 38.747 38.487 0.029 0.000 0.987 219 N HN 0.715 nan 8.380 nan 0.000 0.431 220 C N 0.000 119.320 119.300 0.034 0.000 2.653 220 C HA 0.000 4.465 4.460 0.008 0.000 0.325 220 C CA 0.000 59.034 59.018 0.026 0.000 1.963 220 C CB 0.000 27.755 27.740 0.025 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568