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 2o4g_1_C DATA FIRST_RESID 9 DATA SEQUENCE GHMQTLIFLD LEATGLPSSR PEVTELCLLA VHRRALENTS ISQGHPPPVP DATA SEQUENCE RPPRVVDKLS LCIAPGKACS PGASEITGLS KAELEVQGRQ RFDDNLAILL DATA SEQUENCE RAFLQRQPQP CCLVAHNGDR YDFPLLQTEL ARLSTPSPLD GTFCVDSIAA DATA SEQUENCE LKALEQAXXX XXXXXXKSYS LGSIYTRLYW QAPTDSHTAE GDVLTLLSIC DATA SEQUENCE QWKPQALLQW VDEHARPFST VKPMYG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.880 174.900 -0.034 0.000 0.946 9 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 10 H N -2.114 116.894 119.070 -0.102 0.000 3.672 10 H HA 0.222 4.779 4.556 0.000 0.000 0.244 10 H C 0.033 175.270 175.328 -0.152 0.000 1.046 10 H CA -0.358 55.618 56.048 -0.120 0.000 1.111 10 H CB 0.033 29.712 29.762 -0.137 0.000 1.280 10 H HN 0.357 nan 8.280 nan 0.000 0.754 11 M N 2.890 122.281 119.600 -0.349 0.000 2.227 11 M HA 0.087 4.567 4.480 0.000 0.000 0.349 11 M C 0.917 177.108 176.300 -0.182 0.000 1.443 11 M CA 0.407 55.578 55.300 -0.215 0.000 1.110 11 M CB 1.482 33.931 32.600 -0.251 0.000 1.773 11 M HN 0.308 nan 8.290 nan 0.000 0.463 12 Q N 1.502 121.212 119.800 -0.151 0.000 2.204 12 Q HA 0.126 4.466 4.340 0.000 0.000 0.198 12 Q C 0.074 175.857 176.000 -0.362 0.000 0.946 12 Q CA 0.978 56.627 55.803 -0.255 0.000 0.859 12 Q CB 0.378 29.037 28.738 -0.132 0.000 0.946 12 Q HN 0.628 nan 8.270 nan 0.000 0.474 13 T N 1.362 115.809 114.554 -0.179 0.000 2.848 13 T HA 0.551 4.901 4.350 0.000 0.000 0.285 13 T C -0.362 174.284 174.700 -0.090 0.000 0.995 13 T CA -0.504 61.527 62.100 -0.116 0.000 0.970 13 T CB 1.500 70.343 68.868 -0.042 0.000 0.976 13 T HN -0.035 nan 8.240 nan 0.000 0.441 14 L N 3.765 124.931 121.223 -0.094 0.000 2.275 14 L HA 0.561 4.901 4.340 0.000 0.000 0.288 14 L C -0.296 176.453 176.870 -0.202 0.000 1.046 14 L CA -0.804 53.912 54.840 -0.207 0.000 0.805 14 L CB 1.093 42.937 42.059 -0.360 0.000 1.193 14 L HN 0.535 nan 8.230 nan 0.000 0.426 15 I N 3.625 124.086 120.570 -0.181 0.000 2.337 15 I HA 0.232 4.402 4.170 0.000 0.000 0.285 15 I C -0.409 175.656 176.117 -0.088 0.000 1.041 15 I CA -0.405 60.880 61.300 -0.026 0.000 1.199 15 I CB 0.569 38.618 38.000 0.082 0.000 1.370 15 I HN 0.354 nan 8.210 nan 0.000 0.470 16 F N 6.769 126.814 119.950 0.158 0.000 2.495 16 F HA 0.273 4.800 4.527 0.000 0.000 0.365 16 F C 0.176 176.063 175.800 0.146 0.000 1.090 16 F CA -0.087 58.006 58.000 0.156 0.000 1.235 16 F CB 0.593 39.673 39.000 0.133 0.000 1.119 16 F HN 0.285 nan 8.300 nan 0.000 0.562 17 L N 3.874 125.281 121.223 0.306 0.000 2.436 17 L HA 0.573 4.913 4.340 0.000 0.000 0.268 17 L C -1.732 175.257 176.870 0.199 0.000 0.974 17 L CA -0.359 54.617 54.840 0.226 0.000 0.826 17 L CB 1.612 43.816 42.059 0.243 0.000 1.291 17 L HN 0.663 nan 8.230 nan 0.000 0.406 18 D N 3.457 123.946 120.400 0.149 0.000 2.581 18 D HA 0.741 5.381 4.640 0.000 0.000 0.232 18 D C -1.443 174.930 176.300 0.120 0.000 1.143 18 D CA -0.207 53.867 54.000 0.124 0.000 0.881 18 D CB 2.133 42.986 40.800 0.088 0.000 1.500 18 D HN 0.556 nan 8.370 nan 0.000 0.458 19 L N 1.482 122.789 121.223 0.140 0.000 2.388 19 L HA 0.547 4.887 4.340 0.000 0.000 0.264 19 L C -0.354 176.616 176.870 0.167 0.000 0.998 19 L CA -1.011 53.926 54.840 0.163 0.000 0.817 19 L CB 2.036 44.222 42.059 0.212 0.000 1.338 19 L HN 0.300 nan 8.230 nan 0.000 0.414 20 E N 1.372 121.663 120.200 0.151 0.000 2.212 20 E HA 0.831 5.181 4.350 0.000 0.000 0.270 20 E C -0.791 175.919 176.600 0.183 0.000 0.956 20 E CA -0.543 55.948 56.400 0.152 0.000 0.825 20 E CB 2.547 32.313 29.700 0.109 0.000 1.167 20 E HN 0.672 nan 8.360 nan 0.000 0.400 21 A N -0.041 122.895 122.820 0.193 0.000 2.564 21 A HA 0.488 4.809 4.320 0.000 0.000 0.288 21 A C 0.684 178.355 177.584 0.145 0.000 1.164 21 A CA -0.075 52.085 52.037 0.204 0.000 0.712 21 A CB 0.760 19.956 19.000 0.327 0.000 1.303 21 A HN 0.575 nan 8.150 nan 0.000 0.418 22 T N -2.331 112.298 114.554 0.126 0.000 3.035 22 T HA 0.439 4.790 4.350 0.000 0.000 0.268 22 T C 0.939 175.683 174.700 0.074 0.000 1.109 22 T CA 1.301 63.452 62.100 0.083 0.000 1.119 22 T CB -0.268 68.640 68.868 0.067 0.000 0.900 22 T HN 2.198 nan 8.240 nan 0.000 0.503 23 G N 0.027 108.895 108.800 0.113 0.000 2.325 23 G HA2 0.459 4.419 3.960 0.000 0.000 0.295 23 G HA3 0.459 4.419 3.960 0.000 0.000 0.295 23 G C -1.556 173.448 174.900 0.173 0.000 1.274 23 G CA -1.117 44.041 45.100 0.095 0.000 0.857 23 G HN 0.297 nan 8.290 nan 0.000 0.499 24 L N 0.752 122.054 121.223 0.131 0.000 2.466 24 L HA 0.269 4.610 4.340 0.000 0.000 0.257 24 L C -1.201 175.795 176.870 0.210 0.000 1.189 24 L CA -1.548 53.406 54.840 0.190 0.000 0.813 24 L CB 1.223 43.338 42.059 0.094 0.000 1.118 24 L HN 0.311 nan 8.230 nan 0.000 0.471 25 P HA -0.192 nan 4.420 nan 0.000 0.217 25 P C 1.503 178.841 177.300 0.064 0.000 1.151 25 P CA 1.484 64.671 63.100 0.146 0.000 0.849 25 P CB 0.104 31.895 31.700 0.152 0.000 0.787 26 S N -1.084 114.645 115.700 0.049 0.000 2.447 26 S HA -0.095 4.375 4.470 0.000 0.000 0.233 26 S C 1.833 176.410 174.600 -0.038 0.000 1.006 26 S CA 1.203 59.406 58.200 0.006 0.000 0.957 26 S CB -1.344 61.864 63.200 0.012 0.000 0.773 26 S HN 0.263 nan 8.310 nan 0.000 0.507 27 S N 0.968 116.649 115.700 -0.032 0.000 2.575 27 S HA 0.253 4.723 4.470 0.000 0.000 0.215 27 S C 0.414 174.921 174.600 -0.156 0.000 0.966 27 S CA -0.580 57.581 58.200 -0.066 0.000 0.911 27 S CB -0.642 62.546 63.200 -0.021 0.000 0.780 27 S HN 0.490 nan 8.310 nan 0.000 0.514 28 R N 0.767 121.112 120.500 -0.257 0.000 3.079 28 R HA -0.091 4.249 4.340 0.000 0.000 0.254 28 R C -2.727 173.384 176.300 -0.315 0.000 0.900 28 R CA 0.537 56.234 56.100 -0.672 0.000 0.641 28 R CB -1.921 27.773 30.300 -1.010 0.000 1.307 28 R HN 0.492 nan 8.270 nan 0.000 0.477 29 P HA 0.147 nan 4.420 nan 0.000 0.276 29 P C -0.445 176.949 177.300 0.157 0.000 1.252 29 P CA -0.066 63.089 63.100 0.091 0.000 0.802 29 P CB 0.893 32.674 31.700 0.136 0.000 1.035 30 E N -0.424 119.847 120.200 0.118 0.000 2.256 30 E HA 0.362 4.712 4.350 0.000 0.000 0.267 30 E C -0.717 175.955 176.600 0.119 0.000 0.892 30 E CA -1.259 55.206 56.400 0.109 0.000 0.775 30 E CB 2.112 31.872 29.700 0.101 0.000 1.207 30 E HN 0.109 nan 8.360 nan 0.000 0.420 31 V N 2.067 122.058 119.914 0.129 0.000 2.572 31 V HA -0.010 4.110 4.120 0.000 0.000 0.291 31 V C 1.282 177.486 176.094 0.183 0.000 1.039 31 V CA 0.833 63.244 62.300 0.185 0.000 1.055 31 V CB 0.886 32.877 31.823 0.280 0.000 0.969 31 V HN 0.979 nan 8.190 nan 0.000 0.482 32 T N 0.376 115.018 114.554 0.147 0.000 2.971 32 T HA 0.298 4.649 4.350 0.000 0.000 0.252 32 T C 0.288 175.040 174.700 0.086 0.000 1.022 32 T CA -0.003 62.162 62.100 0.108 0.000 0.980 32 T CB 0.462 69.382 68.868 0.087 0.000 1.044 32 T HN 0.640 nan 8.240 nan 0.000 0.501 33 E N 0.515 120.773 120.200 0.097 0.000 2.363 33 E HA 0.489 4.839 4.350 0.000 0.000 0.281 33 E C -2.253 174.394 176.600 0.079 0.000 0.953 33 E CA -1.036 55.404 56.400 0.066 0.000 0.778 33 E CB 2.093 31.825 29.700 0.054 0.000 1.220 33 E HN 0.258 nan 8.360 nan 0.000 0.431 34 L N 1.649 122.898 121.223 0.043 0.000 2.434 34 L HA 0.793 5.133 4.340 0.000 0.000 0.260 34 L C -1.661 175.209 176.870 0.000 0.000 0.983 34 L CA -1.087 53.780 54.840 0.045 0.000 0.820 34 L CB 1.249 43.346 42.059 0.064 0.000 1.361 34 L HN 0.608 nan 8.230 nan 0.000 0.410 35 C N 3.813 123.124 119.300 0.018 0.000 2.547 35 C HA 0.883 5.343 4.460 0.000 0.000 0.313 35 C C -1.163 173.836 174.990 0.015 0.000 1.191 35 C CA -0.349 58.667 59.018 -0.004 0.000 1.474 35 C CB 0.979 28.732 27.740 0.021 0.000 2.081 35 C HN 0.843 nan 8.230 nan 0.000 0.476 36 L N 5.679 126.875 121.223 -0.045 0.000 2.333 36 L HA 0.700 5.040 4.340 0.000 0.000 0.280 36 L C -0.555 176.398 176.870 0.138 0.000 1.004 36 L CA -0.267 54.587 54.840 0.024 0.000 0.820 36 L CB 1.594 43.578 42.059 -0.125 0.000 1.247 36 L HN 0.542 nan 8.230 nan 0.000 0.416 37 L N 3.678 125.060 121.223 0.266 0.000 2.377 37 L HA 0.799 5.139 4.340 0.000 0.000 0.270 37 L C -0.311 176.794 176.870 0.391 0.000 0.991 37 L CA -0.547 54.484 54.840 0.319 0.000 0.851 37 L CB 1.166 43.383 42.059 0.262 0.000 1.218 37 L HN 0.667 nan 8.230 nan 0.000 0.420 38 A N 5.034 128.064 122.820 0.351 0.000 2.289 38 A HA 0.758 5.078 4.320 0.000 0.000 0.298 38 A C -0.902 176.810 177.584 0.213 0.000 1.208 38 A CA -0.406 51.775 52.037 0.240 0.000 0.845 38 A CB 0.703 19.774 19.000 0.119 0.000 1.125 38 A HN 0.473 nan 8.150 nan 0.000 0.517 39 V N 3.861 123.911 119.914 0.227 0.000 2.588 39 V HA 0.246 4.366 4.120 0.000 0.000 0.304 39 V C 0.230 176.427 176.094 0.173 0.000 1.042 39 V CA -0.770 61.666 62.300 0.227 0.000 0.877 39 V CB 1.498 33.523 31.823 0.338 0.000 0.996 39 V HN 0.994 nan 8.190 nan 0.000 0.425 40 H N 3.991 123.106 119.070 0.073 0.000 2.871 40 H HA 0.113 4.669 4.556 0.001 0.000 0.355 40 H C 1.469 176.832 175.328 0.058 0.000 1.092 40 H CA 0.764 56.840 56.048 0.047 0.000 1.420 40 H CB 0.899 30.677 29.762 0.028 0.000 1.400 40 H HN 0.752 nan 8.280 nan 0.000 0.604 41 R N 3.542 123.846 120.500 -0.325 0.000 2.189 41 R HA -0.266 4.074 4.340 0.000 0.000 0.252 41 R C 1.966 178.324 176.300 0.096 0.000 1.134 41 R CA 2.574 58.588 56.100 -0.143 0.000 0.954 41 R CB -0.034 30.083 30.300 -0.306 0.000 0.890 41 R HN 0.703 nan 8.270 nan 0.000 0.443 42 R N -0.720 119.981 120.500 0.335 0.000 2.148 42 R HA 0.023 4.364 4.340 0.000 0.000 0.223 42 R C 2.328 178.719 176.300 0.151 0.000 1.088 42 R CA 0.945 57.183 56.100 0.230 0.000 0.985 42 R CB -0.130 30.304 30.300 0.224 0.000 0.880 42 R HN 0.342 nan 8.270 nan 0.000 0.451 43 A N 1.135 124.059 122.820 0.173 0.000 1.968 43 A HA -0.068 4.252 4.320 0.000 0.000 0.217 43 A C 2.085 179.734 177.584 0.108 0.000 1.169 43 A CA 0.834 52.941 52.037 0.117 0.000 0.638 43 A CB -0.345 18.730 19.000 0.124 0.000 0.812 43 A HN 0.169 nan 8.150 nan 0.000 0.446 44 L N -0.596 120.706 121.223 0.131 0.000 1.976 44 L HA -0.227 4.113 4.340 0.000 0.000 0.209 44 L C 2.659 179.584 176.870 0.091 0.000 1.071 44 L CA 1.868 56.785 54.840 0.128 0.000 0.746 44 L CB -0.566 41.591 42.059 0.162 0.000 0.890 44 L HN 0.485 nan 8.230 nan 0.000 0.432 45 E N 0.092 120.340 120.200 0.079 0.000 2.086 45 E HA -0.277 4.073 4.350 0.000 0.000 0.200 45 E C 1.235 177.859 176.600 0.041 0.000 1.012 45 E CA 1.810 58.241 56.400 0.052 0.000 0.812 45 E CB -0.284 29.446 29.700 0.049 0.000 0.743 45 E HN 0.595 nan 8.360 nan 0.000 0.453 46 N N 0.526 119.254 118.700 0.047 0.000 2.362 46 N HA 0.027 4.767 4.740 0.000 0.000 0.211 46 N C -0.476 175.052 175.510 0.030 0.000 1.170 46 N CA -0.361 52.709 53.050 0.033 0.000 0.828 46 N CB 0.466 38.972 38.487 0.031 0.000 1.034 46 N HN -0.018 nan 8.380 nan 0.000 0.475 47 T N 0.455 115.031 114.554 0.037 0.000 2.860 47 T HA 0.079 4.429 4.350 0.000 0.000 0.299 47 T C 0.869 175.580 174.700 0.019 0.000 1.045 47 T CA -0.048 62.070 62.100 0.031 0.000 1.071 47 T CB 1.122 70.016 68.868 0.045 0.000 0.985 47 T HN -0.007 nan 8.240 nan 0.000 0.537 48 S N 0.573 116.281 115.700 0.013 0.000 2.606 48 S HA 0.240 4.710 4.470 0.000 0.000 0.257 48 S C 0.473 175.070 174.600 -0.005 0.000 1.327 48 S CA -0.524 57.676 58.200 -0.000 0.000 0.984 48 S CB 0.080 63.278 63.200 -0.004 0.000 0.941 48 S HN 0.434 nan 8.310 nan 0.000 0.576 49 I N 1.852 122.402 120.570 -0.032 0.000 2.337 49 I HA 0.106 4.276 4.170 0.000 0.000 0.291 49 I C 0.124 176.226 176.117 -0.026 0.000 1.046 49 I CA -0.109 61.153 61.300 -0.063 0.000 1.324 49 I CB 0.756 38.684 38.000 -0.120 0.000 1.409 49 I HN 0.372 nan 8.210 nan 0.000 0.494 50 S N 6.529 122.245 115.700 0.027 0.000 2.465 50 S HA 0.166 4.636 4.470 0.000 0.000 0.280 50 S C -0.134 174.472 174.600 0.011 0.000 1.232 50 S CA -0.589 57.642 58.200 0.053 0.000 1.066 50 S CB 0.205 63.490 63.200 0.142 0.000 0.929 50 S HN 0.535 nan 8.310 nan 0.000 0.494 51 Q N 1.379 121.155 119.800 -0.040 0.000 2.256 51 Q HA 0.654 4.994 4.340 0.000 0.000 0.257 51 Q C 0.298 176.202 176.000 -0.160 0.000 0.936 51 Q CA -0.344 55.393 55.803 -0.109 0.000 0.903 51 Q CB 1.776 30.455 28.738 -0.099 0.000 1.263 51 Q HN 0.976 nan 8.270 nan 0.000 0.440 52 G N 1.558 110.173 108.800 -0.308 0.000 2.317 52 G HA2 0.009 3.969 3.960 0.000 0.000 0.445 52 G HA3 0.009 3.969 3.960 0.000 0.000 0.445 52 G C -1.840 172.785 174.900 -0.458 0.000 1.486 52 G CA -0.974 43.930 45.100 -0.327 0.000 0.991 52 G HN 0.585 nan 8.290 nan 0.000 0.660 53 H N 1.373 120.310 119.070 -0.221 0.000 2.917 53 H HA 0.457 5.013 4.556 0.000 0.000 0.279 53 H C -2.000 172.946 175.328 -0.637 0.000 1.211 53 H CA -0.902 54.931 56.048 -0.358 0.000 1.534 53 H CB 1.435 31.089 29.762 -0.179 0.000 1.581 53 H HN 0.645 nan 8.280 nan 0.000 0.510 54 P HA 0.317 nan 4.420 nan 0.000 0.282 54 P C -2.772 174.316 177.300 -0.353 0.000 1.259 54 P CA -1.654 60.971 63.100 -0.790 0.000 0.826 54 P CB 1.319 32.200 31.700 -1.365 0.000 1.064 55 P HA 0.232 nan 4.420 nan 0.000 0.274 55 P C -2.422 174.895 177.300 0.028 0.000 1.237 55 P CA -1.435 61.628 63.100 -0.061 0.000 0.793 55 P CB -0.779 30.935 31.700 0.023 0.000 0.977 56 P HA 0.060 nan 4.420 nan 0.000 0.274 56 P C -0.348 176.921 177.300 -0.051 0.000 1.231 56 P CA -0.151 62.938 63.100 -0.018 0.000 0.790 56 P CB 0.398 32.076 31.700 -0.037 0.000 0.951 57 V N 4.470 124.226 119.914 -0.263 0.000 2.485 57 V HA 0.058 4.178 4.120 0.000 0.000 0.287 57 V C -1.352 174.590 176.094 -0.253 0.000 1.022 57 V CA -0.758 61.187 62.300 -0.593 0.000 1.067 57 V CB -0.499 30.979 31.823 -0.576 0.000 0.967 57 V HN 0.636 nan 8.190 nan 0.000 0.479 58 P HA 0.188 nan 4.420 nan 0.000 0.271 58 P C -0.192 177.069 177.300 -0.065 0.000 1.218 58 P CA -0.636 62.428 63.100 -0.060 0.000 0.780 58 P CB 0.740 32.445 31.700 0.008 0.000 0.901 59 R N 2.919 123.396 120.500 -0.039 0.000 2.623 59 R HA 0.187 4.527 4.340 0.000 0.000 0.271 59 R C -1.931 174.357 176.300 -0.020 0.000 1.043 59 R CA -1.038 55.044 56.100 -0.029 0.000 1.083 59 R CB -0.513 29.776 30.300 -0.018 0.000 0.974 59 R HN 0.355 nan 8.270 nan 0.000 0.436 60 P HA 0.080 nan 4.420 nan 0.000 0.269 60 P C -2.456 174.849 177.300 0.008 0.000 1.217 60 P CA -0.862 62.232 63.100 -0.011 0.000 0.783 60 P CB -0.041 31.653 31.700 -0.009 0.000 0.898 61 P HA 0.080 nan 4.420 nan 0.000 0.268 61 P C 0.781 178.100 177.300 0.031 0.000 1.208 61 P CA -0.127 62.994 63.100 0.036 0.000 0.777 61 P CB 0.526 32.262 31.700 0.060 0.000 0.875 62 R N 2.341 122.857 120.500 0.026 0.000 2.073 62 R HA -0.040 4.300 4.340 0.000 0.000 0.234 62 R C 0.035 176.352 176.300 0.027 0.000 1.134 62 R CA 1.496 57.608 56.100 0.021 0.000 0.952 62 R CB -0.962 29.346 30.300 0.013 0.000 0.850 62 R HN 0.316 nan 8.270 nan 0.000 0.433 63 V N 1.488 121.421 119.914 0.032 0.000 2.368 63 V HA 0.369 4.489 4.120 0.000 0.000 0.266 63 V C -0.564 175.565 176.094 0.058 0.000 1.045 63 V CA -0.363 61.958 62.300 0.034 0.000 0.899 63 V CB 1.159 32.993 31.823 0.020 0.000 1.006 63 V HN -0.003 nan 8.190 nan 0.000 0.470 64 V N 4.036 123.986 119.914 0.061 0.000 2.891 64 V HA 0.445 4.565 4.120 0.000 0.000 0.304 64 V C -1.384 174.764 176.094 0.090 0.000 1.171 64 V CA -0.756 61.597 62.300 0.089 0.000 0.943 64 V CB 2.760 34.637 31.823 0.090 0.000 1.037 64 V HN 0.808 nan 8.190 nan 0.000 0.427 65 D N 3.606 124.073 120.400 0.110 0.000 2.256 65 D HA 0.536 5.176 4.640 0.000 0.000 0.240 65 D C -0.442 176.064 176.300 0.344 0.000 1.062 65 D CA -0.165 53.924 54.000 0.147 0.000 0.832 65 D CB 1.915 42.668 40.800 -0.079 0.000 1.135 65 D HN 0.459 nan 8.370 nan 0.000 0.484 66 K N 2.080 122.680 120.400 0.333 0.000 2.371 66 K HA 0.665 4.985 4.320 0.000 0.000 0.251 66 K C -1.748 174.943 176.600 0.152 0.000 0.934 66 K CA -0.897 55.541 56.287 0.251 0.000 0.798 66 K CB 1.470 34.050 32.500 0.133 0.000 1.204 66 K HN 0.245 nan 8.250 nan 0.000 0.427 67 L N 2.212 123.381 121.223 -0.090 0.000 2.476 67 L HA 0.502 4.842 4.340 0.000 0.000 0.269 67 L C -1.681 175.084 176.870 -0.176 0.000 0.965 67 L CA 0.097 54.784 54.840 -0.255 0.000 0.845 67 L CB 2.081 43.689 42.059 -0.753 0.000 1.259 67 L HN 0.559 nan 8.230 nan 0.000 0.403 68 S N 5.368 121.007 115.700 -0.101 0.000 2.594 68 S HA 0.892 5.362 4.470 0.000 0.000 0.296 68 S C -1.300 173.261 174.600 -0.066 0.000 1.124 68 S CA -0.443 57.716 58.200 -0.069 0.000 1.011 68 S CB 0.773 63.955 63.200 -0.030 0.000 1.016 68 S HN 0.600 nan 8.310 nan 0.000 0.485 69 L N 3.394 124.577 121.223 -0.066 0.000 2.431 69 L HA 0.574 4.914 4.340 0.000 0.000 0.266 69 L C -0.866 175.980 176.870 -0.040 0.000 0.978 69 L CA -0.804 53.997 54.840 -0.066 0.000 0.822 69 L CB 2.022 44.017 42.059 -0.107 0.000 1.310 69 L HN 0.564 nan 8.230 nan 0.000 0.409 70 C N 3.426 122.710 119.300 -0.027 0.000 2.401 70 C HA 0.658 5.118 4.460 0.000 0.000 0.365 70 C C 0.195 175.178 174.990 -0.012 0.000 1.250 70 C CA -0.435 58.578 59.018 -0.007 0.000 2.131 70 C CB 0.170 27.911 27.740 0.001 0.000 2.445 70 C HN 0.504 nan 8.230 nan 0.000 0.550 71 I N 2.543 123.121 120.570 0.014 0.000 2.499 71 I HA 0.433 4.603 4.170 0.000 0.000 0.288 71 I C 0.363 176.512 176.117 0.053 0.000 1.048 71 I CA -0.197 61.117 61.300 0.023 0.000 1.062 71 I CB 1.344 39.373 38.000 0.048 0.000 1.238 71 I HN 0.731 nan 8.210 nan 0.000 0.426 72 A N 8.519 131.366 122.820 0.044 0.000 2.492 72 A HA 0.556 4.877 4.320 0.000 0.000 0.254 72 A C -2.396 175.232 177.584 0.074 0.000 1.091 72 A CA -0.911 51.157 52.037 0.050 0.000 0.768 72 A CB -0.459 18.563 19.000 0.037 0.000 1.028 72 A HN 0.388 nan 8.150 nan 0.000 0.498 73 P HA 0.287 nan 4.420 nan 0.000 0.282 73 P C 0.776 178.114 177.300 0.063 0.000 1.259 73 P CA -0.130 63.019 63.100 0.081 0.000 0.826 73 P CB 1.342 33.087 31.700 0.075 0.000 1.064 74 G N 0.786 109.624 108.800 0.064 0.000 2.712 74 G HA2 -0.011 3.949 3.960 0.000 0.000 0.212 74 G HA3 -0.011 3.949 3.960 0.000 0.000 0.212 74 G C 0.460 175.381 174.900 0.036 0.000 1.142 74 G CA 0.124 45.253 45.100 0.048 0.000 0.789 74 G HN 0.613 nan 8.290 nan 0.000 0.535 75 K N -0.730 119.692 120.400 0.036 0.000 2.350 75 K HA 0.785 5.105 4.320 0.000 0.000 0.241 75 K C -0.818 175.797 176.600 0.025 0.000 0.994 75 K CA -0.853 55.448 56.287 0.023 0.000 0.839 75 K CB 2.059 34.567 32.500 0.013 0.000 1.244 75 K HN -0.083 nan 8.250 nan 0.000 0.443 76 A N 1.298 124.128 122.820 0.017 0.000 2.401 76 A HA 0.285 4.605 4.320 0.000 0.000 0.259 76 A C 0.018 177.614 177.584 0.019 0.000 1.103 76 A CA -0.667 51.380 52.037 0.017 0.000 0.789 76 A CB -0.042 18.964 19.000 0.010 0.000 1.035 76 A HN 0.797 nan 8.150 nan 0.000 0.491 77 C N 2.569 121.883 119.300 0.023 0.000 2.634 77 C HA 0.321 4.781 4.460 0.000 0.000 0.417 77 C C 1.717 176.715 174.990 0.013 0.000 1.334 77 C CA 0.306 59.337 59.018 0.023 0.000 1.829 77 C CB -0.984 26.769 27.740 0.022 0.000 2.665 77 C HN 1.041 nan 8.230 nan 0.000 0.614 78 S N 4.041 119.748 115.700 0.011 0.000 2.596 78 S HA 0.169 4.640 4.470 0.000 0.000 0.260 78 S C -1.614 172.983 174.600 -0.005 0.000 1.336 78 S CA -0.626 57.575 58.200 0.002 0.000 0.993 78 S CB 0.285 63.486 63.200 0.002 0.000 0.923 78 S HN 0.605 nan 8.310 nan 0.000 0.567 79 P HA 0.040 nan 4.420 nan 0.000 0.214 79 P C 1.791 179.078 177.300 -0.022 0.000 1.163 79 P CA 1.692 64.784 63.100 -0.013 0.000 0.883 79 P CB -0.631 31.061 31.700 -0.013 0.000 0.788 80 G N -0.103 108.680 108.800 -0.028 0.000 2.422 80 G HA2 -0.249 3.712 3.960 0.000 0.000 0.218 80 G HA3 -0.249 3.712 3.960 0.000 0.000 0.218 80 G C 1.675 176.539 174.900 -0.060 0.000 1.146 80 G CA 0.995 46.067 45.100 -0.047 0.000 0.769 80 G HN 0.343 nan 8.290 nan 0.000 0.547 81 A N 0.815 123.610 122.820 -0.042 0.000 1.908 81 A HA -0.027 4.293 4.320 0.000 0.000 0.218 81 A C 2.703 180.268 177.584 -0.032 0.000 1.181 81 A CA 2.340 54.355 52.037 -0.037 0.000 0.627 81 A CB -0.649 18.350 19.000 -0.001 0.000 0.818 81 A HN 0.314 nan 8.150 nan 0.000 0.445 82 S N -0.584 115.104 115.700 -0.020 0.000 2.402 82 S HA -0.119 4.351 4.470 0.000 0.000 0.229 82 S C 1.825 176.411 174.600 -0.023 0.000 1.021 82 S CA 1.356 59.548 58.200 -0.013 0.000 0.974 82 S CB -0.229 62.968 63.200 -0.006 0.000 0.800 82 S HN 0.701 nan 8.310 nan 0.000 0.484 83 E N 0.966 121.144 120.200 -0.036 0.000 2.051 83 E HA -0.137 4.213 4.350 0.000 0.000 0.192 83 E C 2.115 178.682 176.600 -0.054 0.000 0.991 83 E CA 1.526 57.902 56.400 -0.040 0.000 0.799 83 E CB -0.306 29.368 29.700 -0.043 0.000 0.748 83 E HN 0.720 nan 8.360 nan 0.000 0.449 84 I N -0.966 119.544 120.570 -0.099 0.000 2.406 84 I HA -0.094 4.076 4.170 0.000 0.000 0.249 84 I C 2.522 178.603 176.117 -0.059 0.000 1.122 84 I CA 1.437 62.647 61.300 -0.150 0.000 1.431 84 I CB -0.572 37.169 38.000 -0.431 0.000 1.087 84 I HN -0.014 nan 8.210 nan 0.000 0.424 85 T N -1.714 112.820 114.554 -0.034 0.000 3.014 85 T HA 0.270 4.620 4.350 0.000 0.000 0.263 85 T C 1.809 176.524 174.700 0.024 0.000 1.078 85 T CA 0.632 62.749 62.100 0.029 0.000 1.135 85 T CB -0.407 68.481 68.868 0.034 0.000 0.895 85 T HN 0.758 nan 8.240 nan 0.000 0.480 86 G N 1.309 110.113 108.800 0.007 0.000 2.153 86 G HA2 -0.203 3.757 3.960 0.000 0.000 0.252 86 G HA3 -0.203 3.757 3.960 0.000 0.000 0.252 86 G C -0.111 174.795 174.900 0.011 0.000 0.994 86 G CA 0.485 45.589 45.100 0.007 0.000 0.698 86 G HN 0.672 nan 8.290 nan 0.000 0.521 87 L N 0.712 121.944 121.223 0.015 0.000 2.331 87 L HA 0.790 5.130 4.340 0.000 0.000 0.275 87 L C 0.599 177.478 176.870 0.016 0.000 1.022 87 L CA -0.340 54.511 54.840 0.018 0.000 0.812 87 L CB 2.155 44.231 42.059 0.028 0.000 1.257 87 L HN 0.394 nan 8.230 nan 0.000 0.435 88 S N -0.019 115.691 115.700 0.016 0.000 2.627 88 S HA 0.373 4.843 4.470 0.000 0.000 0.283 88 S C 0.262 174.874 174.600 0.020 0.000 1.127 88 S CA -0.913 57.297 58.200 0.016 0.000 0.863 88 S CB 2.284 65.490 63.200 0.010 0.000 1.121 88 S HN 0.667 nan 8.310 nan 0.000 0.479 89 K N 0.678 121.090 120.400 0.021 0.000 2.026 89 K HA -0.064 4.256 4.320 0.000 0.000 0.208 89 K C 2.188 178.799 176.600 0.018 0.000 1.048 89 K CA 1.549 57.850 56.287 0.023 0.000 0.929 89 K CB -0.868 31.646 32.500 0.023 0.000 0.713 89 K HN 0.751 nan 8.250 nan 0.000 0.439 90 A N 1.084 123.913 122.820 0.014 0.000 1.883 90 A HA -0.230 4.091 4.320 0.000 0.000 0.217 90 A C 2.024 179.614 177.584 0.011 0.000 1.186 90 A CA 2.100 54.144 52.037 0.011 0.000 0.624 90 A CB -0.665 18.341 19.000 0.009 0.000 0.822 90 A HN 0.493 nan 8.150 nan 0.000 0.444 91 E N -0.109 120.098 120.200 0.011 0.000 2.150 91 E HA -0.054 4.296 4.350 0.000 0.000 0.193 91 E C 1.818 178.425 176.600 0.011 0.000 0.985 91 E CA 0.889 57.295 56.400 0.009 0.000 0.814 91 E CB -0.349 29.356 29.700 0.009 0.000 0.752 91 E HN 0.607 nan 8.360 nan 0.000 0.466 92 L N 0.129 121.360 121.223 0.015 0.000 2.093 92 L HA -0.123 4.217 4.340 0.000 0.000 0.208 92 L C 2.309 179.187 176.870 0.014 0.000 1.085 92 L CA 1.400 56.250 54.840 0.016 0.000 0.755 92 L CB -0.258 41.815 42.059 0.023 0.000 0.904 92 L HN 0.152 nan 8.230 nan 0.000 0.435 93 E N -0.762 119.447 120.200 0.015 0.000 2.072 93 E HA -0.180 4.171 4.350 0.000 0.000 0.190 93 E C 2.271 178.877 176.600 0.010 0.000 0.982 93 E CA 0.893 57.301 56.400 0.013 0.000 0.803 93 E CB -0.027 29.682 29.700 0.015 0.000 0.755 93 E HN 0.168 nan 8.360 nan 0.000 0.453 94 V N 1.164 121.084 119.914 0.009 0.000 2.626 94 V HA -0.211 3.909 4.120 0.000 0.000 0.252 94 V C 1.389 177.486 176.094 0.006 0.000 1.067 94 V CA 1.633 63.937 62.300 0.007 0.000 1.081 94 V CB -0.128 31.698 31.823 0.006 0.000 0.686 94 V HN 0.248 nan 8.190 nan 0.000 0.468 95 Q N -0.486 119.317 119.800 0.006 0.000 2.228 95 Q HA 0.256 4.597 4.340 0.000 0.000 0.211 95 Q C 1.384 177.386 176.000 0.003 0.000 0.890 95 Q CA 0.495 56.300 55.803 0.004 0.000 0.953 95 Q CB 0.314 29.054 28.738 0.004 0.000 1.053 95 Q HN 0.700 nan 8.270 nan 0.000 0.471 96 G N 1.626 110.429 108.800 0.004 0.000 2.179 96 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 96 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 96 G C -0.030 174.871 174.900 0.002 0.000 1.010 96 G CA -0.167 44.935 45.100 0.003 0.000 0.736 96 G HN 0.133 nan 8.290 nan 0.000 0.513 97 R N 0.424 120.926 120.500 0.003 0.000 2.537 97 R HA 0.303 4.643 4.340 0.000 0.000 0.280 97 R C 0.958 177.261 176.300 0.004 0.000 1.058 97 R CA 0.144 56.245 56.100 0.001 0.000 1.057 97 R CB 0.333 30.636 30.300 0.005 0.000 0.973 97 R HN 0.661 nan 8.270 nan 0.000 0.438 98 Q N 2.031 121.828 119.800 -0.005 0.000 2.212 98 Q HA 0.312 4.652 4.340 0.000 0.000 0.238 98 Q C 0.320 176.325 176.000 0.009 0.000 0.955 98 Q CA -0.825 54.978 55.803 0.000 0.000 0.906 98 Q CB 1.171 29.902 28.738 -0.011 0.000 1.215 98 Q HN 0.173 nan 8.270 nan 0.000 0.478 99 R N 0.304 120.822 120.500 0.031 0.000 2.738 99 R HA 0.124 4.465 4.340 0.000 0.000 0.275 99 R C -0.247 176.103 176.300 0.083 0.000 1.121 99 R CA -0.185 55.959 56.100 0.074 0.000 1.207 99 R CB 0.069 30.420 30.300 0.085 0.000 1.141 99 R HN 0.577 nan 8.270 nan 0.000 0.571 100 F N 2.657 122.618 119.950 0.018 0.000 2.512 100 F HA -0.036 4.492 4.527 0.001 0.000 0.350 100 F C 0.177 175.984 175.800 0.013 0.000 1.212 100 F CA 0.050 58.059 58.000 0.015 0.000 1.099 100 F CB -0.132 38.879 39.000 0.019 0.000 1.238 100 F HN 0.445 nan 8.300 nan 0.000 0.600 101 D N 1.937 122.403 120.400 0.110 0.000 2.687 101 D HA 0.188 4.829 4.640 0.000 0.000 0.264 101 D C 0.473 176.818 176.300 0.075 0.000 1.091 101 D CA -0.668 53.396 54.000 0.107 0.000 1.123 101 D CB 0.351 41.184 40.800 0.055 0.000 1.407 101 D HN 0.135 nan 8.370 nan 0.000 0.591 102 D N -0.680 119.756 120.400 0.061 0.000 2.158 102 D HA -0.186 4.454 4.640 0.000 0.000 0.197 102 D C 1.431 177.740 176.300 0.016 0.000 0.995 102 D CA 1.317 55.344 54.000 0.045 0.000 0.846 102 D CB -0.323 40.499 40.800 0.036 0.000 0.941 102 D HN 0.501 nan 8.370 nan 0.000 0.456 103 N N 0.099 118.798 118.700 -0.002 0.000 2.120 103 N HA -0.147 4.593 4.740 0.000 0.000 0.188 103 N C 1.662 177.142 175.510 -0.049 0.000 1.024 103 N CA 0.506 53.545 53.050 -0.019 0.000 0.852 103 N CB -0.270 38.205 38.487 -0.021 0.000 1.003 103 N HN 0.013 nan 8.380 nan 0.000 0.424 104 L N 0.400 121.565 121.223 -0.096 0.000 2.127 104 L HA 0.054 4.395 4.340 0.000 0.000 0.211 104 L C 2.077 178.868 176.870 -0.131 0.000 1.089 104 L CA 1.794 56.522 54.840 -0.186 0.000 0.757 104 L CB -1.175 40.640 42.059 -0.407 0.000 0.899 104 L HN 0.278 nan 8.230 nan 0.000 0.434 105 A N -0.491 122.302 122.820 -0.044 0.000 1.898 105 A HA -0.143 4.177 4.320 0.000 0.000 0.216 105 A C 2.269 179.859 177.584 0.010 0.000 1.181 105 A CA 1.834 53.881 52.037 0.017 0.000 0.620 105 A CB -0.694 18.345 19.000 0.065 0.000 0.819 105 A HN 0.469 nan 8.150 nan 0.000 0.442 106 I N -0.668 119.905 120.570 0.005 0.000 2.226 106 I HA -0.215 3.955 4.170 0.000 0.000 0.245 106 I C 2.445 178.571 176.117 0.016 0.000 1.100 106 I CA 1.087 62.394 61.300 0.012 0.000 1.374 106 I CB -0.325 37.681 38.000 0.009 0.000 1.057 106 I HN 0.385 nan 8.210 nan 0.000 0.413 107 L N 1.120 122.341 121.223 -0.004 0.000 1.989 107 L HA -0.207 4.134 4.340 0.000 0.000 0.211 107 L C 2.316 179.205 176.870 0.032 0.000 1.071 107 L CA 1.901 56.743 54.840 0.003 0.000 0.749 107 L CB -0.841 41.192 42.059 -0.044 0.000 0.890 107 L HN 0.143 nan 8.230 nan 0.000 0.431 108 L N -0.773 120.445 121.223 -0.008 0.000 2.042 108 L HA -0.245 4.096 4.340 0.000 0.000 0.210 108 L C 2.780 179.704 176.870 0.091 0.000 1.076 108 L CA 1.596 56.446 54.840 0.017 0.000 0.749 108 L CB -0.564 41.482 42.059 -0.023 0.000 0.893 108 L HN 0.320 nan 8.230 nan 0.000 0.432 109 R N 0.646 121.182 120.500 0.060 0.000 2.073 109 R HA -0.126 4.215 4.340 0.000 0.000 0.234 109 R C 2.208 178.552 176.300 0.073 0.000 1.134 109 R CA 1.837 57.971 56.100 0.057 0.000 0.952 109 R CB -0.764 29.557 30.300 0.036 0.000 0.850 109 R HN 0.292 nan 8.270 nan 0.000 0.433 110 A N -0.337 122.529 122.820 0.078 0.000 1.933 110 A HA -0.138 4.182 4.320 0.000 0.000 0.218 110 A C 2.221 179.866 177.584 0.102 0.000 1.175 110 A CA 1.463 53.544 52.037 0.073 0.000 0.628 110 A CB -0.911 18.128 19.000 0.064 0.000 0.814 110 A HN 0.505 nan 8.150 nan 0.000 0.444 111 F N 0.529 120.477 119.950 -0.002 0.000 2.102 111 F HA -0.148 4.379 4.527 0.000 0.000 0.298 111 F C 1.918 177.723 175.800 0.007 0.000 1.105 111 F CA 1.845 59.847 58.000 0.003 0.000 1.239 111 F CB -0.196 38.804 39.000 0.000 0.000 0.991 111 F HN 0.145 nan 8.300 nan 0.000 0.474 112 L N -0.185 121.138 121.223 0.166 0.000 2.093 112 L HA -0.224 4.117 4.340 0.000 0.000 0.208 112 L C 2.530 179.389 176.870 -0.018 0.000 1.085 112 L CA 1.529 56.408 54.840 0.065 0.000 0.755 112 L CB -0.863 41.251 42.059 0.091 0.000 0.904 112 L HN 0.235 nan 8.230 nan 0.000 0.435 113 Q N 0.210 120.008 119.800 -0.004 0.000 2.291 113 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 113 Q C 2.138 178.112 176.000 -0.042 0.000 0.976 113 Q CA 1.069 56.864 55.803 -0.013 0.000 0.875 113 Q CB 0.147 28.887 28.738 0.003 0.000 0.927 113 Q HN 0.398 nan 8.270 nan 0.000 0.450 114 R N -0.116 120.328 120.500 -0.093 0.000 2.307 114 R HA 0.002 4.343 4.340 0.000 0.000 0.199 114 R C 0.010 176.236 176.300 -0.124 0.000 1.000 114 R CA 0.275 56.302 56.100 -0.120 0.000 1.023 114 R CB 0.353 30.545 30.300 -0.180 0.000 0.908 114 R HN 0.232 nan 8.270 nan 0.000 0.473 115 Q N 1.014 120.743 119.800 -0.119 0.000 2.230 115 Q HA 0.309 4.649 4.340 0.000 0.000 0.253 115 Q C -2.339 173.653 176.000 -0.014 0.000 0.919 115 Q CA -2.716 53.042 55.803 -0.075 0.000 0.908 115 Q CB 1.008 29.693 28.738 -0.088 0.000 1.245 115 Q HN -0.015 nan 8.270 nan 0.000 0.437 116 P HA 0.050 nan 4.420 nan 0.000 0.271 116 P C -0.527 176.787 177.300 0.024 0.000 1.216 116 P CA -0.053 63.074 63.100 0.044 0.000 0.776 116 P CB 0.820 32.588 31.700 0.112 0.000 0.881 117 Q N 2.524 122.343 119.800 0.031 0.000 2.257 117 Q HA 0.478 4.818 4.340 0.000 0.000 0.262 117 Q C -2.183 173.840 176.000 0.039 0.000 0.997 117 Q CA -2.030 53.799 55.803 0.043 0.000 0.873 117 Q CB 0.477 29.249 28.738 0.056 0.000 1.312 117 Q HN 0.371 nan 8.270 nan 0.000 0.450 118 P HA 0.169 nan 4.420 nan 0.000 0.272 118 P C -0.650 176.693 177.300 0.071 0.000 1.230 118 P CA -0.345 62.819 63.100 0.107 0.000 0.788 118 P CB 0.667 32.405 31.700 0.063 0.000 0.949 119 C N 1.906 121.298 119.300 0.153 0.000 2.379 119 C HA 0.544 5.005 4.460 0.000 0.000 0.323 119 C C -0.110 174.971 174.990 0.151 0.000 1.262 119 C CA -0.212 58.864 59.018 0.096 0.000 1.581 119 C CB 0.029 27.816 27.740 0.078 0.000 2.221 119 C HN 0.713 nan 8.230 nan 0.000 0.497 120 C N 7.421 126.754 119.300 0.055 0.000 2.346 120 C HA 0.567 5.027 4.460 0.000 0.000 0.326 120 C C -0.244 174.743 174.990 -0.004 0.000 1.224 120 C CA -0.728 58.329 59.018 0.065 0.000 1.408 120 C CB -0.701 27.055 27.740 0.027 0.000 2.089 120 C HN 0.892 nan 8.230 nan 0.000 0.456 121 L N 5.945 127.169 121.223 0.002 0.000 2.453 121 L HA 0.431 4.771 4.340 0.000 0.000 0.272 121 L C -0.185 176.753 176.870 0.114 0.000 1.182 121 L CA 0.019 54.876 54.840 0.028 0.000 0.858 121 L CB 0.597 42.658 42.059 0.003 0.000 1.120 121 L HN 0.379 nan 8.230 nan 0.000 0.474 122 V N 2.566 122.552 119.914 0.120 0.000 2.443 122 V HA 0.744 4.864 4.120 0.000 0.000 0.293 122 V C -0.073 176.214 176.094 0.322 0.000 1.021 122 V CA -0.443 61.971 62.300 0.190 0.000 0.848 122 V CB 1.425 33.180 31.823 -0.114 0.000 0.998 122 V HN 0.893 nan 8.190 nan 0.000 0.424 123 A N 2.747 125.795 122.820 0.380 0.000 2.475 123 A HA 0.738 5.059 4.320 0.000 0.000 0.301 123 A C -1.027 176.637 177.584 0.133 0.000 1.059 123 A CA -0.734 51.426 52.037 0.205 0.000 0.710 123 A CB 1.170 20.156 19.000 -0.024 0.000 1.288 123 A HN 1.046 nan 8.150 nan 0.000 0.408 124 H N 1.773 120.878 119.070 0.058 0.000 2.878 124 H HA 0.291 4.847 4.556 0.000 0.000 0.290 124 H C 0.888 176.208 175.328 -0.012 0.000 1.065 124 H CA 1.524 57.597 56.048 0.041 0.000 1.477 124 H CB 0.020 29.812 29.762 0.049 0.000 1.484 124 H HN 0.839 nan 8.280 nan 0.000 0.504 125 N N 2.600 121.066 118.700 -0.389 0.000 2.741 125 N HA -0.213 4.527 4.740 0.000 0.000 0.250 125 N C 1.195 176.600 175.510 -0.175 0.000 1.115 125 N CA 0.326 53.229 53.050 -0.245 0.000 0.724 125 N CB -0.833 37.535 38.487 -0.199 0.000 1.090 125 N HN 0.935 nan 8.380 nan 0.000 0.558 126 G N 0.313 108.929 108.800 -0.307 0.000 2.440 126 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 126 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 126 G C 1.040 175.587 174.900 -0.588 0.000 1.154 126 G CA 1.392 45.956 45.100 -0.894 0.000 0.767 126 G HN 0.450 nan 8.290 nan 0.000 0.552 127 D N 0.098 120.460 120.400 -0.064 0.000 2.219 127 D HA -0.012 4.628 4.640 0.000 0.000 0.205 127 D C 2.623 178.965 176.300 0.071 0.000 0.970 127 D CA 0.585 54.679 54.000 0.158 0.000 0.851 127 D CB -0.037 40.867 40.800 0.173 0.000 0.943 127 D HN 0.321 nan 8.370 nan 0.000 0.488 128 R N -1.642 118.873 120.500 0.026 0.000 2.206 128 R HA 0.077 4.417 4.340 0.000 0.000 0.198 128 R C 1.248 177.608 176.300 0.099 0.000 0.986 128 R CA 0.260 56.393 56.100 0.056 0.000 1.029 128 R CB 0.447 30.780 30.300 0.055 0.000 0.966 128 R HN 0.241 nan 8.270 nan 0.000 0.487 129 Y N 0.805 121.066 120.300 -0.065 0.000 3.059 129 Y HA 0.088 4.638 4.550 0.000 0.000 0.212 129 Y C 1.378 177.248 175.900 -0.050 0.000 0.947 129 Y CA 0.532 58.610 58.100 -0.036 0.000 1.571 129 Y CB 0.262 38.711 38.460 -0.019 0.000 1.432 129 Y HN -0.198 nan 8.280 nan 0.000 0.450 130 D N 0.452 120.865 120.400 0.022 0.000 2.104 130 D HA -0.182 4.458 4.640 0.000 0.000 0.194 130 D C 2.090 178.425 176.300 0.059 0.000 0.994 130 D CA 2.066 56.055 54.000 -0.018 0.000 0.830 130 D CB -0.647 40.082 40.800 -0.119 0.000 0.959 130 D HN 0.405 nan 8.370 nan 0.000 0.452 131 F N 0.445 120.493 119.950 0.164 0.000 2.084 131 F HA -0.029 4.499 4.527 0.000 0.000 0.296 131 F C -0.375 175.443 175.800 0.031 0.000 1.111 131 F CA 0.171 58.303 58.000 0.220 0.000 1.224 131 F CB -1.623 37.490 39.000 0.188 0.000 0.991 131 F HN 0.009 nan 8.300 nan 0.000 0.471 132 P HA -0.224 nan 4.420 nan 0.000 0.216 132 P C 1.973 179.203 177.300 -0.116 0.000 1.154 132 P CA 1.459 64.530 63.100 -0.048 0.000 0.865 132 P CB -0.055 31.609 31.700 -0.061 0.000 0.789 133 L N -1.411 119.718 121.223 -0.156 0.000 2.017 133 L HA -0.163 4.177 4.340 0.000 0.000 0.208 133 L C 2.214 179.001 176.870 -0.137 0.000 1.073 133 L CA 1.484 56.193 54.840 -0.218 0.000 0.745 133 L CB -0.853 41.017 42.059 -0.315 0.000 0.894 133 L HN -0.025 nan 8.230 nan 0.000 0.432 134 L N 0.017 121.258 121.223 0.030 0.000 2.079 134 L HA -0.261 4.079 4.340 0.000 0.000 0.210 134 L C 2.487 179.420 176.870 0.105 0.000 1.081 134 L CA 1.710 56.616 54.840 0.109 0.000 0.752 134 L CB -0.627 41.621 42.059 0.315 0.000 0.896 134 L HN 0.322 nan 8.230 nan 0.000 0.433 135 Q N -1.468 118.419 119.800 0.144 0.000 2.119 135 Q HA -0.155 4.185 4.340 0.000 0.000 0.201 135 Q C 2.077 178.011 176.000 -0.111 0.000 0.972 135 Q CA 2.285 58.116 55.803 0.045 0.000 0.847 135 Q CB -0.247 28.412 28.738 -0.132 0.000 0.903 135 Q HN 0.454 nan 8.270 nan 0.000 0.433 136 T N 0.824 115.240 114.554 -0.230 0.000 2.777 136 T HA -0.099 4.252 4.350 0.000 0.000 0.266 136 T C 1.337 175.827 174.700 -0.349 0.000 1.040 136 T CA 1.268 63.148 62.100 -0.366 0.000 1.141 136 T CB -0.121 68.340 68.868 -0.678 0.000 0.868 136 T HN 0.323 nan 8.240 nan 0.000 0.444 137 E N 1.082 121.033 120.200 -0.416 0.000 2.051 137 E HA -0.030 4.320 4.350 0.000 0.000 0.192 137 E C 2.305 178.607 176.600 -0.498 0.000 0.991 137 E CA 0.860 56.873 56.400 -0.645 0.000 0.799 137 E CB -0.366 28.551 29.700 -1.304 0.000 0.748 137 E HN 0.464 nan 8.360 nan 0.000 0.449 138 L N 0.475 121.523 121.223 -0.291 0.000 2.141 138 L HA -0.080 4.260 4.340 0.000 0.000 0.209 138 L C 2.430 179.281 176.870 -0.031 0.000 1.094 138 L CA 0.890 55.703 54.840 -0.046 0.000 0.763 138 L CB -0.405 41.696 42.059 0.070 0.000 0.908 138 L HN 0.028 nan 8.230 nan 0.000 0.437 139 A N -0.188 122.587 122.820 -0.074 0.000 2.172 139 A HA -0.103 4.217 4.320 0.000 0.000 0.216 139 A C 2.295 179.849 177.584 -0.050 0.000 1.154 139 A CA 0.833 52.835 52.037 -0.057 0.000 0.701 139 A CB -0.380 18.570 19.000 -0.084 0.000 0.789 139 A HN 0.323 nan 8.150 nan 0.000 0.465 140 R N -0.655 119.807 120.500 -0.063 0.000 2.236 140 R HA 0.150 4.490 4.340 0.000 0.000 0.208 140 R C -0.064 176.241 176.300 0.009 0.000 1.036 140 R CA 0.126 56.209 56.100 -0.029 0.000 1.001 140 R CB -0.283 29.995 30.300 -0.037 0.000 0.896 140 R HN 0.429 nan 8.270 nan 0.000 0.464 141 L N 0.742 121.980 121.223 0.025 0.000 2.418 141 L HA 0.078 4.419 4.340 0.000 0.000 0.265 141 L C 1.672 178.563 176.870 0.035 0.000 1.143 141 L CA -0.248 54.624 54.840 0.052 0.000 0.809 141 L CB 1.406 43.518 42.059 0.089 0.000 1.124 141 L HN 0.068 nan 8.230 nan 0.000 0.456 142 S N -1.133 114.587 115.700 0.034 0.000 2.436 142 S HA -0.054 4.416 4.470 0.000 0.000 0.228 142 S C 0.918 175.533 174.600 0.025 0.000 1.014 142 S CA 0.292 58.507 58.200 0.025 0.000 0.950 142 S CB -0.668 62.545 63.200 0.022 0.000 0.784 142 S HN 0.808 nan 8.310 nan 0.000 0.504 143 T N 1.618 116.192 114.554 0.033 0.000 2.898 143 T HA 0.487 4.838 4.350 0.000 0.000 0.301 143 T C -2.759 171.960 174.700 0.031 0.000 1.049 143 T CA -1.639 60.480 62.100 0.031 0.000 1.095 143 T CB -0.133 68.756 68.868 0.036 0.000 0.976 143 T HN 0.046 nan 8.240 nan 0.000 0.539 144 P HA 0.212 nan 4.420 nan 0.000 0.269 144 P C -0.113 177.208 177.300 0.034 0.000 1.209 144 P CA -0.418 62.697 63.100 0.024 0.000 0.776 144 P CB 0.343 32.053 31.700 0.016 0.000 0.876 145 S N 3.092 118.815 115.700 0.039 0.000 2.525 145 S HA 0.082 4.552 4.470 0.000 0.000 0.285 145 S C -1.040 173.581 174.600 0.035 0.000 1.283 145 S CA -1.018 57.215 58.200 0.055 0.000 1.072 145 S CB -0.290 62.961 63.200 0.084 0.000 0.867 145 S HN 0.313 nan 8.310 nan 0.000 0.492 146 P HA -0.045 nan 4.420 nan 0.000 0.225 146 P C 0.875 178.159 177.300 -0.028 0.000 1.148 146 P CA 0.895 64.001 63.100 0.009 0.000 0.779 146 P CB 0.060 31.771 31.700 0.018 0.000 0.780 147 L N -0.794 120.389 121.223 -0.066 0.000 2.592 147 L HA 0.170 4.511 4.340 0.000 0.000 0.227 147 L C 0.622 177.470 176.870 -0.036 0.000 1.127 147 L CA -0.202 54.539 54.840 -0.166 0.000 0.884 147 L CB -0.658 41.057 42.059 -0.572 0.000 1.065 147 L HN -0.098 nan 8.230 nan 0.000 0.457 148 D N 0.071 120.476 120.400 0.009 0.000 2.390 148 D HA 0.335 4.975 4.640 0.000 0.000 0.249 148 D C 1.169 177.436 176.300 -0.055 0.000 1.144 148 D CA 1.411 55.408 54.000 -0.004 0.000 0.880 148 D CB 0.851 41.652 40.800 0.001 0.000 1.182 148 D HN 0.233 nan 8.370 nan 0.000 0.451 149 G N 2.215 110.944 108.800 -0.119 0.000 2.217 149 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 149 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 149 G C 0.513 175.302 174.900 -0.186 0.000 0.990 149 G CA 0.421 45.435 45.100 -0.144 0.000 0.627 149 G HN 0.830 nan 8.290 nan 0.000 0.522 150 T N -0.972 113.474 114.554 -0.179 0.000 2.943 150 T HA 0.772 5.122 4.350 0.000 0.000 0.284 150 T C 0.106 174.652 174.700 -0.257 0.000 1.015 150 T CA -0.765 61.273 62.100 -0.105 0.000 1.042 150 T CB 1.962 70.789 68.868 -0.068 0.000 1.055 150 T HN 0.286 nan 8.240 nan 0.000 0.500 151 F N 0.434 120.378 119.950 -0.011 0.000 2.461 151 F HA 0.750 5.277 4.527 0.000 0.000 0.332 151 F C 0.892 176.654 175.800 -0.062 0.000 1.073 151 F CA -0.785 57.207 58.000 -0.013 0.000 1.017 151 F CB 1.338 40.334 39.000 -0.007 0.000 1.301 151 F HN 1.134 nan 8.300 nan 0.000 0.492 152 C N -0.354 119.006 119.300 0.099 0.000 3.285 152 C HA 0.921 5.382 4.460 0.000 0.000 0.325 152 C C -1.344 173.660 174.990 0.024 0.000 1.304 152 C CA -1.051 57.896 59.018 -0.118 0.000 1.319 152 C CB 1.038 28.389 27.740 -0.650 0.000 1.640 152 C HN 0.772 nan 8.230 nan 0.000 0.477 153 V N 1.235 121.255 119.914 0.176 0.000 3.048 153 V HA 0.512 4.633 4.120 0.000 0.000 0.303 153 V C -1.602 174.824 176.094 0.553 0.000 1.214 153 V CA 0.116 62.641 62.300 0.374 0.000 0.984 153 V CB 1.991 34.035 31.823 0.367 0.000 1.054 153 V HN 1.085 nan 8.190 nan 0.000 0.430 154 D N 2.269 122.962 120.400 0.489 0.000 2.280 154 D HA 0.248 4.888 4.640 0.000 0.000 0.243 154 D C 1.202 177.617 176.300 0.192 0.000 1.129 154 D CA 0.506 54.691 54.000 0.309 0.000 0.848 154 D CB 2.114 43.033 40.800 0.199 0.000 1.107 154 D HN 0.652 nan 8.370 nan 0.000 0.471 155 S N 3.492 119.284 115.700 0.154 0.000 2.447 155 S HA -0.113 4.358 4.470 0.000 0.000 0.233 155 S C 2.087 176.686 174.600 -0.002 0.000 1.006 155 S CA 0.332 58.597 58.200 0.108 0.000 0.957 155 S CB -0.194 63.141 63.200 0.225 0.000 0.773 155 S HN 0.627 nan 8.310 nan 0.000 0.507 156 I N 1.998 122.536 120.570 -0.053 0.000 2.252 156 I HA -0.110 4.060 4.170 0.000 0.000 0.245 156 I C 3.062 179.063 176.117 -0.193 0.000 1.102 156 I CA 1.097 62.328 61.300 -0.115 0.000 1.385 156 I CB -0.664 37.207 38.000 -0.215 0.000 1.064 156 I HN 0.422 nan 8.210 nan 0.000 0.414 157 A N 0.879 123.597 122.820 -0.171 0.000 1.902 157 A HA -0.155 4.165 4.320 0.000 0.000 0.217 157 A C 2.568 179.797 177.584 -0.590 0.000 1.181 157 A CA 1.789 53.704 52.037 -0.204 0.000 0.623 157 A CB -0.817 18.214 19.000 0.052 0.000 0.818 157 A HN 0.419 nan 8.150 nan 0.000 0.443 158 A N -0.406 121.847 122.820 -0.945 0.000 1.873 158 A HA -0.098 4.222 4.320 0.000 0.000 0.218 158 A C 1.978 179.098 177.584 -0.774 0.000 1.193 158 A CA 1.937 53.028 52.037 -1.576 0.000 0.629 158 A CB -0.634 17.854 19.000 -0.852 0.000 0.826 158 A HN 0.403 nan 8.150 nan 0.000 0.447 159 L N -0.320 120.707 121.223 -0.327 0.000 2.141 159 L HA -0.078 4.263 4.340 0.000 0.000 0.209 159 L C 2.306 179.148 176.870 -0.046 0.000 1.094 159 L CA 1.830 56.627 54.840 -0.072 0.000 0.763 159 L CB -0.847 41.254 42.059 0.070 0.000 0.908 159 L HN 0.373 nan 8.230 nan 0.000 0.437 160 K N -0.687 119.630 120.400 -0.139 0.000 2.097 160 K HA -0.084 4.237 4.320 0.000 0.000 0.206 160 K C 2.136 178.678 176.600 -0.096 0.000 1.049 160 K CA 1.246 57.466 56.287 -0.111 0.000 0.933 160 K CB -0.202 32.159 32.500 -0.233 0.000 0.717 160 K HN 0.297 nan 8.250 nan 0.000 0.442 161 A N 1.257 123.949 122.820 -0.213 0.000 1.897 161 A HA -0.071 4.249 4.320 0.000 0.000 0.215 161 A C 2.075 179.615 177.584 -0.074 0.000 1.181 161 A CA 1.021 52.972 52.037 -0.142 0.000 0.620 161 A CB -0.460 18.396 19.000 -0.241 0.000 0.821 161 A HN 0.114 nan 8.150 nan 0.000 0.443 162 L N -1.082 120.066 121.223 -0.124 0.000 2.072 162 L HA -0.144 4.196 4.340 0.000 0.000 0.205 162 L C 2.645 179.574 176.870 0.098 0.000 1.079 162 L CA 1.689 56.529 54.840 -0.001 0.000 0.752 162 L CB -0.612 41.454 42.059 0.012 0.000 0.906 162 L HN 0.530 nan 8.230 nan 0.000 0.436 163 E N 0.392 120.679 120.200 0.146 0.000 2.051 163 E HA -0.198 4.152 4.350 0.000 0.000 0.192 163 E C 0.716 177.390 176.600 0.124 0.000 0.991 163 E CA 0.964 57.480 56.400 0.193 0.000 0.799 163 E CB 0.205 30.004 29.700 0.165 0.000 0.748 163 E HN 0.495 nan 8.360 nan 0.000 0.449 164 Q N 0.137 119.988 119.800 0.085 0.000 2.901 164 Q HA 0.477 4.818 4.340 0.000 0.000 0.265 164 Q C -0.876 175.161 176.000 0.062 0.000 1.263 164 Q CA -0.497 55.347 55.803 0.069 0.000 1.088 164 Q CB 1.487 30.260 28.738 0.058 0.000 1.339 164 Q HN 0.137 nan 8.270 nan 0.000 0.546 176 S N 0.673 116.307 115.700 -0.109 0.000 2.531 176 S HA 0.250 4.720 4.470 0.000 0.000 0.279 176 S C -0.071 174.425 174.600 -0.174 0.000 1.305 176 S CA -0.078 58.093 58.200 -0.049 0.000 1.058 176 S CB 0.151 63.331 63.200 -0.035 0.000 0.899 176 S HN 0.218 nan 8.310 nan 0.000 0.493 177 Y N 2.927 123.244 120.300 0.028 0.000 2.734 177 Y HA 0.236 4.786 4.550 0.000 0.000 0.278 177 Y C 1.225 177.215 175.900 0.151 0.000 1.108 177 Y CA -0.434 57.701 58.100 0.059 0.000 1.211 177 Y CB -0.010 38.465 38.460 0.025 0.000 1.182 177 Y HN 0.733 nan 8.280 nan 0.000 0.547 178 S N -0.661 115.156 115.700 0.195 0.000 2.573 178 S HA -0.019 4.451 4.470 0.000 0.000 0.277 178 S C 1.308 175.945 174.600 0.061 0.000 1.346 178 S CA -0.580 57.724 58.200 0.173 0.000 1.034 178 S CB 1.059 64.302 63.200 0.072 0.000 0.879 178 S HN 0.454 nan 8.310 nan 0.000 0.528 179 L N 3.494 124.575 121.223 -0.237 0.000 2.043 179 L HA 0.075 4.416 4.340 0.000 0.000 0.212 179 L C 2.413 179.198 176.870 -0.141 0.000 1.075 179 L CA 2.556 57.141 54.840 -0.426 0.000 0.752 179 L CB -1.512 40.134 42.059 -0.689 0.000 0.891 179 L HN 1.000 nan 8.230 nan 0.000 0.432 180 G N -1.924 106.803 108.800 -0.123 0.000 2.440 180 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 180 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 180 G C 1.594 176.506 174.900 0.020 0.000 1.154 180 G CA 0.924 45.991 45.100 -0.055 0.000 0.767 180 G HN 0.486 nan 8.290 nan 0.000 0.552 181 S N 0.429 116.124 115.700 -0.008 0.000 2.368 181 S HA -0.002 4.468 4.470 0.000 0.000 0.224 181 S C 2.291 176.860 174.600 -0.052 0.000 1.029 181 S CA 0.801 58.982 58.200 -0.032 0.000 0.988 181 S CB -0.188 62.974 63.200 -0.064 0.000 0.838 181 S HN 0.385 nan 8.310 nan 0.000 0.462 182 I N 0.127 120.671 120.570 -0.044 0.000 2.179 182 I HA -0.221 3.949 4.170 0.000 0.000 0.242 182 I C 2.251 178.340 176.117 -0.046 0.000 1.088 182 I CA 1.511 62.763 61.300 -0.079 0.000 1.357 182 I CB -0.420 37.571 38.000 -0.015 0.000 1.051 182 I HN 0.276 nan 8.210 nan 0.000 0.409 183 Y N 1.833 122.096 120.300 -0.062 0.000 2.181 183 Y HA -0.342 4.208 4.550 0.000 0.000 0.288 183 Y C 2.962 178.899 175.900 0.062 0.000 1.146 183 Y CA 2.363 60.484 58.100 0.034 0.000 1.164 183 Y CB -0.339 38.153 38.460 0.054 0.000 0.982 183 Y HN 0.302 nan 8.280 nan 0.000 0.515 184 T N -1.826 112.852 114.554 0.207 0.000 2.904 184 T HA -0.086 4.264 4.350 0.000 0.000 0.267 184 T C 1.925 176.662 174.700 0.062 0.000 1.059 184 T CA 1.016 63.210 62.100 0.157 0.000 1.137 184 T CB -0.340 68.604 68.868 0.127 0.000 0.879 184 T HN 0.327 nan 8.240 nan 0.000 0.467 185 R N 0.514 120.993 120.500 -0.036 0.000 2.096 185 R HA 0.124 4.464 4.340 0.000 0.000 0.235 185 R C 2.502 178.753 176.300 -0.082 0.000 1.127 185 R CA 1.301 57.358 56.100 -0.072 0.000 0.968 185 R CB -0.530 29.672 30.300 -0.163 0.000 0.861 185 R HN 0.430 nan 8.270 nan 0.000 0.440 186 L N -1.232 119.795 121.223 -0.327 0.000 2.095 186 L HA -0.122 4.219 4.340 0.000 0.000 0.204 186 L C 1.566 178.065 176.870 -0.619 0.000 1.080 186 L CA 1.239 55.685 54.840 -0.656 0.000 0.759 186 L CB -0.201 41.160 42.059 -1.162 0.000 0.914 186 L HN 0.170 nan 8.230 nan 0.000 0.439 187 Y N -3.190 116.989 120.300 -0.202 0.000 2.442 187 Y HA 0.040 4.591 4.550 0.001 0.000 0.250 187 Y C 0.026 175.943 175.900 0.029 0.000 1.113 187 Y CA -1.082 56.874 58.100 -0.240 0.000 1.273 187 Y CB 0.264 38.401 38.460 -0.539 0.000 1.138 187 Y HN 0.078 nan 8.280 nan 0.000 0.522 188 W N 1.102 122.389 121.300 -0.020 0.000 4.141 188 W HA -0.226 4.434 4.660 0.000 0.000 0.336 188 W C -0.554 175.990 176.519 0.042 0.000 1.258 188 W CA -0.076 57.270 57.345 0.002 0.000 0.747 188 W CB -2.508 26.952 29.460 -0.001 0.000 2.338 188 W HN 0.155 nan 8.180 nan 0.000 1.410 189 Q N -0.783 119.186 119.800 0.282 0.000 2.379 189 Q HA 0.749 5.089 4.340 0.000 0.000 0.278 189 Q C 0.091 176.273 176.000 0.304 0.000 1.068 189 Q CA -0.489 55.460 55.803 0.243 0.000 0.816 189 Q CB 2.298 31.177 28.738 0.235 0.000 1.387 189 Q HN 0.056 nan 8.270 nan 0.000 0.413 190 A N 2.577 125.511 122.820 0.190 0.000 2.483 190 A HA 0.464 4.784 4.320 0.000 0.000 0.238 190 A C -2.147 175.481 177.584 0.073 0.000 1.070 190 A CA -0.688 51.425 52.037 0.127 0.000 0.770 190 A CB -0.451 18.574 19.000 0.041 0.000 1.008 190 A HN 0.384 nan 8.150 nan 0.000 0.497 191 P HA 0.330 nan 4.420 nan 0.000 0.274 191 P C -0.062 177.066 177.300 -0.286 0.000 1.246 191 P CA -0.105 62.634 63.100 -0.602 0.000 0.795 191 P CB 0.674 31.885 31.700 -0.815 0.000 1.006 192 T N -3.199 111.195 114.554 -0.267 0.000 2.945 192 T HA 0.352 4.702 4.350 0.000 0.000 0.286 192 T C -0.249 174.362 174.700 -0.149 0.000 1.025 192 T CA -0.612 61.398 62.100 -0.150 0.000 1.039 192 T CB 0.130 68.939 68.868 -0.099 0.000 1.068 192 T HN 0.410 nan 8.240 nan 0.000 0.497 193 D N 0.442 120.785 120.400 -0.094 0.000 2.708 193 D HA -0.134 4.506 4.640 0.000 0.000 0.236 193 D C -0.258 175.984 176.300 -0.096 0.000 1.146 193 D CA 0.645 54.601 54.000 -0.073 0.000 0.662 193 D CB -1.772 38.989 40.800 -0.065 0.000 1.059 193 D HN 0.633 nan 8.370 nan 0.000 0.428 194 S N 0.013 115.647 115.700 -0.111 0.000 2.560 194 S HA -0.011 4.460 4.470 0.000 0.000 0.284 194 S C 0.989 175.547 174.600 -0.070 0.000 1.327 194 S CA -0.032 58.060 58.200 -0.181 0.000 1.055 194 S CB 0.544 63.659 63.200 -0.142 0.000 0.868 194 S HN 0.368 nan 8.310 nan 0.000 0.506 195 H N -1.148 117.884 119.070 -0.063 0.000 2.899 195 H HA -0.145 4.411 4.556 0.000 0.000 0.282 195 H C 0.457 175.769 175.328 -0.026 0.000 1.198 195 H CA 1.156 57.179 56.048 -0.042 0.000 1.140 195 H CB -2.530 27.207 29.762 -0.040 0.000 1.317 195 H HN 0.779 nan 8.280 nan 0.000 0.375 196 T N -3.740 110.827 114.554 0.022 0.000 2.855 196 T HA 0.761 5.112 4.350 0.000 0.000 0.281 196 T C 1.351 176.051 174.700 0.001 0.000 1.007 196 T CA -0.253 61.857 62.100 0.016 0.000 1.009 196 T CB 2.448 71.315 68.868 -0.001 0.000 0.983 196 T HN 0.234 nan 8.240 nan 0.000 0.455 197 A N 1.609 124.441 122.820 0.020 0.000 1.883 197 A HA -0.084 4.236 4.320 0.000 0.000 0.217 197 A C 2.202 179.793 177.584 0.011 0.000 1.186 197 A CA 1.882 53.935 52.037 0.025 0.000 0.624 197 A CB -1.003 18.020 19.000 0.039 0.000 0.822 197 A HN 1.018 nan 8.150 nan 0.000 0.444 198 E N -0.703 119.498 120.200 0.002 0.000 2.072 198 E HA -0.096 4.255 4.350 0.000 0.000 0.191 198 E C 2.124 178.711 176.600 -0.023 0.000 0.985 198 E CA 0.938 57.336 56.400 -0.002 0.000 0.801 198 E CB -0.431 29.266 29.700 -0.004 0.000 0.750 198 E HN 0.511 nan 8.360 nan 0.000 0.452 199 G N 1.009 109.785 108.800 -0.040 0.000 2.491 199 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 199 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 199 G C 1.183 176.020 174.900 -0.105 0.000 1.180 199 G CA 1.203 46.258 45.100 -0.076 0.000 0.774 199 G HN 0.256 nan 8.290 nan 0.000 0.562 200 D N -0.104 120.235 120.400 -0.102 0.000 2.178 200 D HA -0.051 4.590 4.640 0.000 0.000 0.202 200 D C 2.702 178.967 176.300 -0.058 0.000 0.974 200 D CA 0.376 54.303 54.000 -0.121 0.000 0.841 200 D CB -0.250 40.474 40.800 -0.126 0.000 0.953 200 D HN 0.209 nan 8.370 nan 0.000 0.478 201 V N 0.708 120.616 119.914 -0.009 0.000 2.427 201 V HA -0.171 3.950 4.120 0.000 0.000 0.248 201 V C 2.496 178.574 176.094 -0.028 0.000 1.051 201 V CA 1.024 63.348 62.300 0.039 0.000 1.048 201 V CB -0.283 31.589 31.823 0.082 0.000 0.666 201 V HN 0.215 nan 8.190 nan 0.000 0.456 202 L N -0.586 120.606 121.223 -0.051 0.000 2.109 202 L HA -0.125 4.215 4.340 0.000 0.000 0.207 202 L C 2.615 179.440 176.870 -0.076 0.000 1.086 202 L CA 1.700 56.495 54.840 -0.074 0.000 0.760 202 L CB -0.919 41.102 42.059 -0.062 0.000 0.910 202 L HN 0.338 nan 8.230 nan 0.000 0.437 203 T N 0.463 114.959 114.554 -0.097 0.000 2.708 203 T HA -0.212 4.138 4.350 0.000 0.000 0.266 203 T C 1.818 176.542 174.700 0.040 0.000 1.037 203 T CA 1.519 63.565 62.100 -0.091 0.000 1.146 203 T CB -0.275 68.434 68.868 -0.266 0.000 0.865 203 T HN 0.143 nan 8.240 nan 0.000 0.435 204 L N 1.144 122.365 121.223 -0.004 0.000 2.056 204 L HA 0.093 4.433 4.340 0.000 0.000 0.207 204 L C 2.150 178.996 176.870 -0.041 0.000 1.078 204 L CA 1.344 56.217 54.840 0.054 0.000 0.749 204 L CB -0.888 41.249 42.059 0.130 0.000 0.901 204 L HN 0.157 nan 8.230 nan 0.000 0.433 205 L N -0.738 120.322 121.223 -0.271 0.000 2.013 205 L HA -0.215 4.125 4.340 0.000 0.000 0.212 205 L C 2.473 179.242 176.870 -0.168 0.000 1.073 205 L CA 2.234 56.749 54.840 -0.541 0.000 0.753 205 L CB -1.085 40.659 42.059 -0.524 0.000 0.890 205 L HN 0.339 nan 8.230 nan 0.000 0.432 206 S N -0.380 115.312 115.700 -0.015 0.000 2.370 206 S HA -0.145 4.325 4.470 0.000 0.000 0.226 206 S C 1.973 176.739 174.600 0.277 0.000 1.033 206 S CA 1.772 60.036 58.200 0.107 0.000 1.011 206 S CB -0.452 62.821 63.200 0.122 0.000 0.852 206 S HN 0.508 nan 8.310 nan 0.000 0.457 207 I N 0.838 121.575 120.570 0.278 0.000 2.226 207 I HA -0.208 3.963 4.170 0.000 0.000 0.245 207 I C 1.988 178.260 176.117 0.259 0.000 1.100 207 I CA 0.836 62.285 61.300 0.249 0.000 1.374 207 I CB -0.367 37.752 38.000 0.198 0.000 1.057 207 I HN 0.342 nan 8.210 nan 0.000 0.413 208 C N 0.203 119.633 119.300 0.217 0.000 2.472 208 C HA -0.074 4.386 4.460 0.000 0.000 0.278 208 C C 2.420 177.544 174.990 0.225 0.000 1.447 208 C CA 0.352 59.523 59.018 0.255 0.000 1.773 208 C CB -1.337 26.599 27.740 0.327 0.000 1.793 208 C HN 0.512 nan 8.230 nan 0.000 0.544 209 Q N -1.163 118.753 119.800 0.194 0.000 2.444 209 Q HA -0.102 4.238 4.340 0.000 0.000 0.206 209 Q C 1.736 177.866 176.000 0.217 0.000 0.948 209 Q CA 0.400 56.305 55.803 0.170 0.000 0.946 209 Q CB -0.029 28.784 28.738 0.124 0.000 1.027 209 Q HN 0.873 nan 8.270 nan 0.000 0.513 210 W N 1.798 123.135 121.300 0.062 0.000 2.379 210 W HA -0.099 4.561 4.660 0.000 0.000 0.307 210 W C 0.096 176.622 176.519 0.012 0.000 1.200 210 W CA 1.123 58.476 57.345 0.014 0.000 1.297 210 W CB 0.478 29.910 29.460 -0.046 0.000 1.140 210 W HN -0.302 nan 8.180 nan 0.000 0.507 211 K N 0.040 120.310 120.400 -0.217 0.000 2.992 211 K HA 0.133 4.454 4.320 0.000 0.000 0.178 211 K C -2.147 174.381 176.600 -0.119 0.000 1.122 211 K CA -1.221 54.831 56.287 -0.390 0.000 0.926 211 K CB 1.761 33.791 32.500 -0.783 0.000 1.121 211 K HN -0.138 nan 8.250 nan 0.000 0.610 212 P HA -0.225 nan 4.420 nan 0.000 0.221 212 P C 1.242 178.564 177.300 0.037 0.000 1.150 212 P CA 1.104 64.235 63.100 0.052 0.000 0.800 212 P CB 0.358 32.101 31.700 0.072 0.000 0.787 213 Q N 0.605 120.402 119.800 -0.005 0.000 2.049 213 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 213 Q C 2.089 178.094 176.000 0.008 0.000 0.971 213 Q CA 2.059 57.862 55.803 -0.001 0.000 0.833 213 Q CB -1.622 27.104 28.738 -0.020 0.000 0.896 213 Q HN 0.150 nan 8.270 nan 0.000 0.434 214 A N 2.186 124.994 122.820 -0.020 0.000 1.933 214 A HA -0.071 4.249 4.320 0.000 0.000 0.218 214 A C 2.260 179.898 177.584 0.091 0.000 1.175 214 A CA 1.210 53.253 52.037 0.011 0.000 0.628 214 A CB -0.764 18.199 19.000 -0.061 0.000 0.814 214 A HN 0.404 nan 8.150 nan 0.000 0.444 215 L N -0.406 120.867 121.223 0.083 0.000 1.989 215 L HA -0.188 4.152 4.340 0.000 0.000 0.211 215 L C 2.481 179.476 176.870 0.209 0.000 1.071 215 L CA 2.034 56.971 54.840 0.162 0.000 0.749 215 L CB -0.615 41.539 42.059 0.158 0.000 0.890 215 L HN 0.448 nan 8.230 nan 0.000 0.431 216 L N -0.445 120.853 121.223 0.125 0.000 2.042 216 L HA -0.294 4.046 4.340 0.000 0.000 0.210 216 L C 2.737 179.634 176.870 0.045 0.000 1.076 216 L CA 1.528 56.410 54.840 0.069 0.000 0.749 216 L CB -0.494 41.577 42.059 0.021 0.000 0.893 216 L HN 0.450 nan 8.230 nan 0.000 0.432 217 Q N -0.727 119.114 119.800 0.070 0.000 2.050 217 Q HA -0.284 4.057 4.340 0.000 0.000 0.202 217 Q C 2.169 178.233 176.000 0.106 0.000 0.980 217 Q CA 2.203 58.039 55.803 0.054 0.000 0.840 217 Q CB -0.295 28.484 28.738 0.069 0.000 0.898 217 Q HN 0.553 nan 8.270 nan 0.000 0.424 218 W N -0.016 121.314 121.300 0.050 0.000 2.358 218 W HA -0.180 4.480 4.660 0.000 0.000 0.303 218 W C 1.835 178.460 176.519 0.177 0.000 1.208 218 W CA 1.431 58.863 57.345 0.146 0.000 1.274 218 W CB -0.197 29.328 29.460 0.108 0.000 1.138 218 W HN -0.045 nan 8.180 nan 0.000 0.515 219 V N 0.850 120.927 119.914 0.271 0.000 2.358 219 V HA -0.296 3.824 4.120 0.000 0.000 0.246 219 V C 1.900 177.889 176.094 -0.175 0.000 1.047 219 V CA 2.334 64.681 62.300 0.078 0.000 1.035 219 V CB -0.880 31.027 31.823 0.140 0.000 0.658 219 V HN 0.052 nan 8.190 nan 0.000 0.452 220 D N -0.153 120.110 120.400 -0.229 0.000 2.218 220 D HA -0.146 4.495 4.640 0.000 0.000 0.204 220 D C 2.181 178.315 176.300 -0.277 0.000 0.976 220 D CA 1.055 54.804 54.000 -0.419 0.000 0.853 220 D CB -0.063 40.448 40.800 -0.482 0.000 0.939 220 D HN 0.570 nan 8.370 nan 0.000 0.481 221 E N -0.850 119.162 120.200 -0.314 0.000 2.158 221 E HA -0.078 4.272 4.350 0.000 0.000 0.191 221 E C 1.148 177.331 176.600 -0.695 0.000 0.982 221 E CA 0.735 56.850 56.400 -0.475 0.000 0.823 221 E CB 0.123 29.477 29.700 -0.576 0.000 0.766 221 E HN 0.440 nan 8.360 nan 0.000 0.468 222 H N -0.978 117.756 119.070 -0.560 0.000 3.046 222 H HA 0.371 4.927 4.556 0.000 0.000 0.262 222 H C -0.061 175.088 175.328 -0.299 0.000 1.044 222 H CA 0.123 55.829 56.048 -0.570 0.000 1.209 222 H CB 0.749 29.788 29.762 -1.205 0.000 1.507 222 H HN 0.017 nan 8.280 nan 0.000 0.507 223 A N 2.388 125.133 122.820 -0.125 0.000 2.580 223 A HA 0.112 4.432 4.320 0.000 0.000 0.244 223 A C 0.582 178.260 177.584 0.156 0.000 1.045 223 A CA 0.219 52.271 52.037 0.024 0.000 0.761 223 A CB -0.287 18.670 19.000 -0.072 0.000 0.962 223 A HN 0.622 nan 8.150 nan 0.000 0.512 224 R N 2.317 122.948 120.500 0.218 0.000 2.740 224 R HA 0.662 5.002 4.340 0.000 0.000 0.282 224 R C -3.226 173.162 176.300 0.148 0.000 0.969 224 R CA -2.218 54.002 56.100 0.200 0.000 0.918 224 R CB 1.016 31.360 30.300 0.074 0.000 1.175 224 R HN 0.311 nan 8.270 nan 0.000 0.464 225 P HA -0.113 nan 4.420 nan 0.000 0.261 225 P C -0.270 176.929 177.300 -0.168 0.000 1.173 225 P CA 0.222 63.136 63.100 -0.311 0.000 0.760 225 P CB 0.130 31.677 31.700 -0.254 0.000 0.783 226 F N 3.782 123.552 119.950 -0.300 0.000 2.216 226 F HA -0.223 4.304 4.527 0.001 0.000 0.300 226 F C 2.179 177.879 175.800 -0.166 0.000 1.085 226 F CA 2.115 59.974 58.000 -0.236 0.000 1.326 226 F CB -0.395 38.469 39.000 -0.227 0.000 1.027 226 F HN 0.300 nan 8.300 nan 0.000 0.497 227 S N -1.349 114.288 115.700 -0.105 0.000 2.440 227 S HA -0.227 4.243 4.470 0.000 0.000 0.238 227 S C 1.858 176.348 174.600 -0.184 0.000 1.010 227 S CA 1.398 59.522 58.200 -0.127 0.000 0.972 227 S CB -1.544 61.603 63.200 -0.089 0.000 0.774 227 S HN 0.567 nan 8.310 nan 0.000 0.501 228 T N -0.697 113.741 114.554 -0.194 0.000 3.129 228 T HA 0.306 4.656 4.350 0.000 0.000 0.251 228 T C 0.345 174.924 174.700 -0.202 0.000 1.117 228 T CA -0.321 61.684 62.100 -0.159 0.000 1.034 228 T CB -0.477 68.328 68.868 -0.105 0.000 0.968 228 T HN 0.155 nan 8.240 nan 0.000 0.526 229 V N 2.970 122.672 119.914 -0.353 0.000 2.470 229 V HA 0.195 4.315 4.120 0.000 0.000 0.276 229 V C 0.560 176.489 176.094 -0.275 0.000 1.040 229 V CA -0.633 61.448 62.300 -0.365 0.000 1.008 229 V CB 0.308 31.720 31.823 -0.686 0.000 0.990 229 V HN 0.443 nan 8.190 nan 0.000 0.477 230 K N 7.475 127.779 120.400 -0.161 0.000 2.350 230 K HA 0.258 4.578 4.320 0.000 0.000 0.279 230 K C -2.261 174.260 176.600 -0.131 0.000 1.027 230 K CA -1.278 54.936 56.287 -0.123 0.000 0.969 230 K CB 0.538 32.994 32.500 -0.074 0.000 0.954 230 K HN 0.439 nan 8.250 nan 0.000 0.474 231 P HA -0.062 nan 4.420 nan 0.000 0.272 231 P C 0.386 177.602 177.300 -0.139 0.000 1.223 231 P CA -0.036 62.965 63.100 -0.165 0.000 0.784 231 P CB 0.738 32.328 31.700 -0.184 0.000 0.923 232 M N 2.995 122.488 119.600 -0.178 0.000 2.067 232 M HA -0.131 4.349 4.480 0.000 0.000 0.260 232 M C 0.096 176.412 176.300 0.026 0.000 1.069 232 M CA 1.925 57.174 55.300 -0.085 0.000 1.117 232 M CB -0.122 32.419 32.600 -0.098 0.000 1.334 232 M HN 0.481 nan 8.290 nan 0.000 0.407 233 Y N -2.558 117.703 120.300 -0.064 0.000 2.689 233 Y HA 0.701 5.251 4.550 0.000 0.000 0.333 233 Y C -0.251 175.620 175.900 -0.048 0.000 1.190 233 Y CA -0.911 57.159 58.100 -0.049 0.000 1.063 233 Y CB 0.410 38.843 38.460 -0.044 0.000 1.294 233 Y HN 0.354 nan 8.280 nan 0.000 0.466 234 G N 0.000 108.910 108.800 0.184 0.000 5.446 234 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 234 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 234 G CA 0.000 45.147 45.100 0.078 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925