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 1dlp_1_D DATA FIRST_RESID 1 DATA SEQUENCE NNILFGLSHE GSHPQTLHAA QSLELSSFRF TMQSDcNLVL FDSDVRVWAS DATA SEQUENCE NTAGATGcRA VLQSDGLLVI LTAQNTIRWS SGTKGSIGNY VLVLQPDRTV DATA SEQUENCE TIYGPGLWDS GTSNXXXXXX XXNGNSILYS TXXXXNHPQT LHATQSLQLS DATA SEQUENCE PYRLSMETDc NLVLFDRDDR VWSTNTAGKG TGcRAVLQPN GRMDVLTNQN DATA SEQUENCE IAVWTSGNSR SAGRYVFVLQ PDRNLAIYGG ALWTT 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.575 175.510 0.109 0.000 1.280 1 N CA 0.000 53.112 53.050 0.104 0.000 0.885 1 N CB 0.000 38.553 38.487 0.109 0.000 1.341 2 N N 2.090 120.853 118.700 0.104 0.000 2.234 2 N HA 0.183 4.923 4.740 0.000 0.000 0.227 2 N C -0.152 175.388 175.510 0.050 0.000 1.151 2 N CA -0.397 52.710 53.050 0.094 0.000 0.865 2 N CB 0.543 39.081 38.487 0.086 0.000 1.066 2 N HN 0.259 nan 8.380 nan 0.000 0.515 3 I N -1.049 119.517 120.570 -0.007 0.000 2.460 3 I HA 0.444 4.614 4.170 0.000 0.000 0.298 3 I C -0.910 175.123 176.117 -0.140 0.000 0.989 3 I CA -1.225 59.967 61.300 -0.179 0.000 1.173 3 I CB 1.696 39.395 38.000 -0.501 0.000 1.338 3 I HN -0.052 nan 8.210 nan 0.000 0.456 4 L N 5.960 127.092 121.223 -0.153 0.000 2.283 4 L HA 0.489 4.829 4.340 0.000 0.000 0.281 4 L C -0.866 175.926 176.870 -0.130 0.000 1.033 4 L CA -0.542 54.267 54.840 -0.051 0.000 0.848 4 L CB 0.264 42.308 42.059 -0.025 0.000 1.226 4 L HN 0.379 nan 8.230 nan 0.000 0.429 5 F N 2.453 122.391 119.950 -0.020 0.000 2.467 5 F HA 0.476 5.003 4.527 0.000 0.000 0.362 5 F C 1.347 177.135 175.800 -0.019 0.000 1.090 5 F CA 0.107 58.087 58.000 -0.033 0.000 1.202 5 F CB 1.229 40.200 39.000 -0.049 0.000 1.113 5 F HN 0.571 nan 8.300 nan 0.000 0.541 6 G N 4.523 113.397 108.800 0.122 0.000 2.335 6 G HA2 0.541 4.501 3.960 0.000 0.000 0.316 6 G HA3 0.541 4.501 3.960 0.000 0.000 0.316 6 G C 0.055 175.005 174.900 0.085 0.000 1.129 6 G CA -0.233 44.906 45.100 0.064 0.000 0.899 6 G HN 0.844 nan 8.290 nan 0.000 0.448 7 L N 0.740 121.998 121.223 0.059 0.000 4.037 7 L HA -0.260 4.080 4.340 0.000 0.000 0.055 7 L C 1.648 178.555 176.870 0.062 0.000 4.201 7 L CA 1.169 56.045 54.840 0.060 0.000 0.724 7 L CB -1.505 40.596 42.059 0.071 0.000 3.463 7 L HN 0.806 nan 8.230 nan 0.000 1.020 8 S N 2.717 118.421 115.700 0.006 0.000 3.723 8 S HA -0.125 4.345 4.470 0.000 0.000 0.440 8 S C 1.006 175.426 174.600 -0.300 0.000 0.901 8 S CA 0.768 58.757 58.200 -0.353 0.000 1.831 8 S CB -0.937 62.130 63.200 -0.223 0.000 1.036 8 S HN 0.627 nan 8.310 nan 0.000 0.614 9 H N 1.635 120.721 119.070 0.028 0.000 2.132 9 H HA -0.243 4.313 4.556 0.000 0.000 0.346 9 H C 0.625 175.944 175.328 -0.014 0.000 0.885 9 H CA 1.412 57.469 56.048 0.014 0.000 1.125 9 H CB -1.590 28.184 29.762 0.020 0.000 1.535 9 H HN 1.032 nan 8.280 nan 0.000 0.363 10 E N -1.403 118.813 120.200 0.027 0.000 2.676 10 E HA 0.401 4.751 4.350 0.000 0.000 0.222 10 E C 1.436 178.002 176.600 -0.056 0.000 0.968 10 E CA 0.070 56.486 56.400 0.027 0.000 1.090 10 E CB 1.042 30.768 29.700 0.043 0.000 1.066 10 E HN 0.370 nan 8.360 nan 0.000 0.496 11 G N 0.942 109.630 108.800 -0.187 0.000 3.033 11 G HA2 -0.223 3.737 3.960 0.000 0.000 0.208 11 G HA3 -0.223 3.737 3.960 0.000 0.000 0.208 11 G C 0.291 174.945 174.900 -0.410 0.000 1.006 11 G CA -0.182 44.833 45.100 -0.140 0.000 0.808 11 G HN 0.120 nan 8.290 nan 0.000 0.499 12 S N 2.483 117.831 115.700 -0.587 0.000 2.670 12 S HA 0.351 4.821 4.470 0.000 0.000 0.328 12 S C 1.004 175.032 174.600 -0.954 0.000 1.179 12 S CA -0.385 57.246 58.200 -0.948 0.000 1.194 12 S CB -0.420 62.240 63.200 -0.900 0.000 1.359 12 S HN 0.386 nan 8.310 nan 0.000 0.555 13 H N 3.410 122.390 119.070 -0.150 0.000 2.103 13 H HA 0.258 4.814 4.556 0.000 0.000 0.293 13 H C -1.825 173.596 175.328 0.155 0.000 1.724 13 H CA -1.234 54.823 56.048 0.016 0.000 1.448 13 H CB -1.105 28.676 29.762 0.031 0.000 1.742 13 H HN 0.286 nan 8.280 nan 0.000 0.661 14 P HA -0.092 nan 4.420 nan 0.000 0.264 14 P C 0.141 177.588 177.300 0.246 0.000 1.156 14 P CA 0.977 64.237 63.100 0.265 0.000 0.756 14 P CB 0.465 32.279 31.700 0.189 0.000 0.764 15 Q N -0.037 119.893 119.800 0.216 0.000 2.245 15 Q HA 0.119 4.459 4.340 0.000 0.000 0.250 15 Q C -0.144 175.899 176.000 0.071 0.000 0.830 15 Q CA 0.518 56.411 55.803 0.150 0.000 0.950 15 Q CB 0.790 29.626 28.738 0.164 0.000 1.124 15 Q HN 0.491 nan 8.270 nan 0.000 0.502 16 T N 1.203 115.772 114.554 0.025 0.000 2.906 16 T HA 0.600 4.950 4.350 0.000 0.000 0.295 16 T C -0.774 173.813 174.700 -0.188 0.000 1.061 16 T CA -0.776 61.254 62.100 -0.117 0.000 1.000 16 T CB 1.672 70.329 68.868 -0.352 0.000 1.103 16 T HN 0.024 nan 8.240 nan 0.000 0.486 17 L N 0.309 121.408 121.223 -0.207 0.000 2.322 17 L HA 0.681 5.021 4.340 0.000 0.000 0.279 17 L C 0.513 177.197 176.870 -0.311 0.000 1.036 17 L CA -0.894 53.830 54.840 -0.194 0.000 0.807 17 L CB 0.428 42.425 42.059 -0.104 0.000 1.226 17 L HN 0.566 nan 8.230 nan 0.000 0.433 18 H N 1.641 120.714 119.070 0.005 0.000 2.991 18 H HA 0.499 5.055 4.556 0.000 0.000 0.182 18 H C 0.734 176.061 175.328 -0.000 0.000 1.518 18 H CA 0.407 56.457 56.048 0.003 0.000 1.630 18 H CB 0.736 30.503 29.762 0.009 0.000 1.397 18 H HN 0.775 nan 8.280 nan 0.000 0.860 19 A N -0.510 122.393 122.820 0.138 0.000 2.138 19 A HA 0.395 4.715 4.320 0.000 0.000 0.203 19 A C 1.068 178.690 177.584 0.063 0.000 1.286 19 A CA 0.615 52.695 52.037 0.072 0.000 0.929 19 A CB 0.096 19.131 19.000 0.058 0.000 0.975 19 A HN 0.479 nan 8.150 nan 0.000 0.480 20 A N 0.452 123.313 122.820 0.069 0.000 3.293 20 A HA 0.575 4.895 4.320 0.000 0.000 0.282 20 A C -0.106 177.514 177.584 0.059 0.000 1.394 20 A CA -0.185 51.885 52.037 0.055 0.000 1.118 20 A CB -0.413 18.614 19.000 0.045 0.000 1.133 20 A HN 0.349 nan 8.150 nan 0.000 0.627 21 Q N 0.175 120.010 119.800 0.058 0.000 2.359 21 Q HA 0.766 5.106 4.340 0.000 0.000 0.274 21 Q C -1.013 175.011 176.000 0.041 0.000 1.074 21 Q CA -0.222 55.615 55.803 0.056 0.000 0.810 21 Q CB 1.938 30.719 28.738 0.071 0.000 1.342 21 Q HN 0.324 nan 8.270 nan 0.000 0.427 22 S N 1.772 117.507 115.700 0.060 0.000 2.588 22 S HA 0.666 5.136 4.470 0.000 0.000 0.269 22 S C -1.414 173.261 174.600 0.124 0.000 1.157 22 S CA -0.841 57.415 58.200 0.093 0.000 0.824 22 S CB 0.699 63.982 63.200 0.138 0.000 1.126 22 S HN 0.577 nan 8.310 nan 0.000 0.464 23 L N 1.171 122.520 121.223 0.209 0.000 2.325 23 L HA 0.663 5.003 4.340 0.000 0.000 0.278 23 L C -0.113 176.896 176.870 0.232 0.000 1.023 23 L CA -0.468 54.503 54.840 0.217 0.000 0.811 23 L CB 1.226 43.434 42.059 0.248 0.000 1.249 23 L HN 0.632 nan 8.230 nan 0.000 0.431 24 E N 2.444 122.744 120.200 0.167 0.000 2.186 24 E HA 0.347 4.697 4.350 0.000 0.000 0.255 24 E C -1.457 175.222 176.600 0.132 0.000 0.881 24 E CA -0.707 55.782 56.400 0.148 0.000 0.752 24 E CB 1.522 31.288 29.700 0.110 0.000 1.176 24 E HN 0.272 nan 8.360 nan 0.000 0.421 25 L N 4.392 125.707 121.223 0.153 0.000 2.297 25 L HA 0.202 4.542 4.340 0.000 0.000 0.277 25 L C -0.135 176.792 176.870 0.094 0.000 1.040 25 L CA -0.331 54.592 54.840 0.138 0.000 0.867 25 L CB 0.483 42.655 42.059 0.188 0.000 1.244 25 L HN 0.517 nan 8.230 nan 0.000 0.433 26 S N 2.603 118.319 115.700 0.028 0.000 2.715 26 S HA 0.158 4.629 4.470 0.000 0.000 0.318 26 S C 0.959 175.463 174.600 -0.160 0.000 1.242 26 S CA 0.663 58.848 58.200 -0.025 0.000 1.044 26 S CB 0.283 63.458 63.200 -0.042 0.000 0.760 26 S HN 0.855 nan 8.310 nan 0.000 0.501 27 S N 2.354 117.995 115.700 -0.098 0.000 1.196 27 S HA -0.179 4.291 4.470 0.000 0.000 0.254 27 S C 0.244 174.986 174.600 0.237 0.000 0.554 27 S CA 0.296 58.475 58.200 -0.036 0.000 0.946 27 S CB -1.901 61.089 63.200 -0.350 0.000 0.813 27 S HN 0.811 nan 8.310 nan 0.000 0.489 28 F N 4.061 124.037 119.950 0.044 0.000 2.392 28 F HA 0.099 4.626 4.527 0.000 0.000 0.385 28 F C 0.952 176.795 175.800 0.073 0.000 1.032 28 F CA 0.515 58.536 58.000 0.035 0.000 1.008 28 F CB -0.027 38.973 39.000 -0.001 0.000 0.915 28 F HN 0.153 nan 8.300 nan 0.000 0.532 29 R N 3.259 123.933 120.500 0.292 0.000 2.621 29 R HA 0.417 4.757 4.340 0.000 0.000 0.292 29 R C -1.448 175.081 176.300 0.382 0.000 0.969 29 R CA -0.790 55.487 56.100 0.295 0.000 0.887 29 R CB 1.401 31.885 30.300 0.307 0.000 1.180 29 R HN 0.331 nan 8.270 nan 0.000 0.450 30 F N 3.594 123.655 119.950 0.184 0.000 2.325 30 F HA 0.322 4.849 4.527 0.000 0.000 0.369 30 F C -0.336 175.554 175.800 0.151 0.000 1.095 30 F CA -0.598 57.492 58.000 0.150 0.000 1.082 30 F CB 1.089 40.142 39.000 0.088 0.000 1.289 30 F HN 0.498 nan 8.300 nan 0.000 0.462 31 T N 3.199 118.058 114.554 0.507 0.000 2.932 31 T HA 0.653 5.003 4.350 0.000 0.000 0.289 31 T C -0.638 174.080 174.700 0.030 0.000 1.039 31 T CA -0.904 61.322 62.100 0.210 0.000 1.024 31 T CB 1.952 70.965 68.868 0.241 0.000 1.090 31 T HN 0.351 nan 8.240 nan 0.000 0.496 32 M N 2.654 122.241 119.600 -0.021 0.000 2.227 32 M HA 0.459 4.939 4.480 0.000 0.000 0.335 32 M C -0.753 175.554 176.300 0.010 0.000 1.053 32 M CA -0.869 54.391 55.300 -0.066 0.000 0.973 32 M CB 1.318 33.872 32.600 -0.077 0.000 1.623 32 M HN 0.788 nan 8.290 nan 0.000 0.434 33 Q N 1.404 121.206 119.800 0.004 0.000 2.306 33 Q HA 0.449 4.790 4.340 0.000 0.000 0.269 33 Q C 0.670 176.689 176.000 0.031 0.000 1.053 33 Q CA -0.385 55.440 55.803 0.036 0.000 0.879 33 Q CB 1.762 30.529 28.738 0.049 0.000 1.344 33 Q HN 0.743 nan 8.270 nan 0.000 0.464 34 S N 1.073 116.795 115.700 0.037 0.000 2.462 34 S HA -0.166 4.304 4.470 0.000 0.000 0.243 34 S C 0.558 175.172 174.600 0.022 0.000 1.003 34 S CA 1.706 59.923 58.200 0.030 0.000 0.970 34 S CB -0.187 63.030 63.200 0.028 0.000 0.762 34 S HN 0.545 nan 8.310 nan 0.000 0.510 35 D N -1.411 118.998 120.400 0.016 0.000 2.643 35 D HA 0.291 4.932 4.640 0.000 0.000 0.244 35 D C 0.295 176.594 176.300 -0.003 0.000 1.257 35 D CA -0.602 53.402 54.000 0.006 0.000 0.831 35 D CB -0.985 39.818 40.800 0.005 0.000 1.043 35 D HN 0.161 nan 8.370 nan 0.000 0.488 36 c N -0.461 118.135 118.600 -0.007 0.000 4.617 36 c HA -0.188 4.382 4.570 0.000 0.000 0.260 36 c C 0.341 174.404 174.090 -0.045 0.000 1.288 36 c CA -0.075 56.245 56.329 -0.015 0.000 1.668 36 c CB -2.854 39.652 42.510 -0.007 0.000 1.518 36 c HN 0.694 nan 8.230 nan 0.000 0.708 37 N N 0.087 118.754 118.700 -0.055 0.000 2.438 37 N HA 0.566 5.306 4.740 0.000 0.000 0.282 37 N C -0.555 174.895 175.510 -0.100 0.000 1.037 37 N CA -0.493 52.497 53.050 -0.100 0.000 0.942 37 N CB 0.693 39.124 38.487 -0.093 0.000 1.136 37 N HN 0.386 nan 8.380 nan 0.000 0.481 38 L N 5.216 126.333 121.223 -0.176 0.000 2.265 38 L HA 0.531 4.871 4.340 0.000 0.000 0.289 38 L C -1.413 175.443 176.870 -0.023 0.000 1.033 38 L CA -0.353 54.395 54.840 -0.152 0.000 0.814 38 L CB 0.985 42.911 42.059 -0.223 0.000 1.203 38 L HN 0.192 nan 8.230 nan 0.000 0.423 39 V N 5.359 125.360 119.914 0.145 0.000 2.932 39 V HA 0.403 4.523 4.120 0.000 0.000 0.307 39 V C -1.053 175.204 176.094 0.272 0.000 1.147 39 V CA -0.677 61.696 62.300 0.121 0.000 0.951 39 V CB 1.926 33.573 31.823 -0.294 0.000 1.031 39 V HN 0.559 nan 8.190 nan 0.000 0.426 40 L N 4.716 125.970 121.223 0.051 0.000 2.264 40 L HA 0.707 5.047 4.340 0.000 0.000 0.287 40 L C -1.071 175.677 176.870 -0.204 0.000 1.039 40 L CA 0.137 54.924 54.840 -0.088 0.000 0.829 40 L CB 0.114 42.082 42.059 -0.151 0.000 1.211 40 L HN 0.470 nan 8.230 nan 0.000 0.427 41 F N 2.245 122.230 119.950 0.060 0.000 2.523 41 F HA 0.452 4.979 4.527 0.000 0.000 0.329 41 F C 0.342 176.183 175.800 0.068 0.000 1.061 41 F CA -0.742 57.297 58.000 0.066 0.000 0.967 41 F CB 1.338 40.391 39.000 0.089 0.000 1.218 41 F HN 0.318 nan 8.300 nan 0.000 0.480 42 D N 0.600 121.193 120.400 0.322 0.000 2.414 42 D HA 0.274 4.914 4.640 0.000 0.000 0.232 42 D C 0.564 177.026 176.300 0.270 0.000 1.070 42 D CA 0.315 54.516 54.000 0.336 0.000 0.839 42 D CB 1.483 42.447 40.800 0.273 0.000 1.079 42 D HN 0.564 nan 8.370 nan 0.000 0.521 43 S N 3.058 118.885 115.700 0.211 0.000 1.973 43 S HA -0.329 4.141 4.470 0.000 0.000 0.209 43 S C 0.052 174.698 174.600 0.077 0.000 1.058 43 S CA 2.417 60.683 58.200 0.110 0.000 1.736 43 S CB -0.831 62.429 63.200 0.100 0.000 2.402 43 S HN 0.913 nan 8.310 nan 0.000 0.569 44 D N -2.895 117.592 120.400 0.144 0.000 2.419 44 D HA 0.429 5.069 4.640 0.000 0.000 0.194 44 D C -1.045 175.419 176.300 0.272 0.000 1.096 44 D CA 0.263 54.364 54.000 0.168 0.000 0.821 44 D CB 0.360 41.162 40.800 0.003 0.000 3.027 44 D HN 0.762 nan 8.370 nan 0.000 0.479 45 V N 1.971 122.089 119.914 0.339 0.000 3.074 45 V HA -0.052 4.068 4.120 0.000 0.000 0.383 45 V C 0.047 176.256 176.094 0.192 0.000 0.722 45 V CA -0.347 62.062 62.300 0.181 0.000 1.875 45 V CB -0.978 30.918 31.823 0.121 0.000 2.349 45 V HN 0.942 nan 8.190 nan 0.000 0.474 46 R N 1.887 122.462 120.500 0.125 0.000 2.584 46 R HA 0.153 4.493 4.340 0.000 0.000 0.315 46 R C 0.881 177.140 176.300 -0.068 0.000 0.863 46 R CA 0.763 56.791 56.100 -0.119 0.000 1.139 46 R CB -0.004 30.262 30.300 -0.056 0.000 0.880 46 R HN 0.645 nan 8.270 nan 0.000 0.413 47 V N -0.290 119.585 119.914 -0.066 0.000 3.484 47 V HA 0.296 4.416 4.120 0.000 0.000 0.252 47 V C 0.250 176.403 176.094 0.097 0.000 1.282 47 V CA -0.266 62.033 62.300 -0.000 0.000 1.104 47 V CB -0.461 31.349 31.823 -0.022 0.000 0.868 47 V HN 0.870 nan 8.190 nan 0.000 0.457 48 W N -0.578 120.605 121.300 -0.194 0.000 3.419 48 W HA 0.709 5.369 4.660 0.000 0.000 0.298 48 W C -1.287 175.118 176.519 -0.189 0.000 1.260 48 W CA 0.167 57.414 57.345 -0.163 0.000 1.199 48 W CB 1.308 30.676 29.460 -0.153 0.000 1.349 48 W HN 0.104 nan 8.180 nan 0.000 0.557 49 A N 1.231 123.702 122.820 -0.582 0.000 2.533 49 A HA 0.669 4.989 4.320 0.000 0.000 0.293 49 A C -0.011 176.721 177.584 -1.421 0.000 1.228 49 A CA -0.046 51.571 52.037 -0.700 0.000 0.689 49 A CB 1.190 19.932 19.000 -0.431 0.000 1.303 49 A HN 0.997 nan 8.150 nan 0.000 0.444 50 S N -0.092 114.960 115.700 -1.079 0.000 2.511 50 S HA 0.135 4.605 4.470 0.000 0.000 0.214 50 S C 0.623 174.895 174.600 -0.547 0.000 0.997 50 S CA 0.516 58.045 58.200 -1.117 0.000 0.908 50 S CB -0.052 62.316 63.200 -1.386 0.000 0.803 50 S HN 0.977 nan 8.310 nan 0.000 0.504 51 N N 2.213 120.672 118.700 -0.402 0.000 2.721 51 N HA -0.136 4.604 4.740 0.000 0.000 0.249 51 N C 0.291 175.729 175.510 -0.120 0.000 1.072 51 N CA 1.219 54.134 53.050 -0.224 0.000 0.710 51 N CB -1.525 36.826 38.487 -0.227 0.000 0.993 51 N HN 0.797 nan 8.380 nan 0.000 0.547 52 T N -2.975 111.524 114.554 -0.092 0.000 3.206 52 T HA 0.537 4.887 4.350 0.000 0.000 0.253 52 T C 0.759 175.428 174.700 -0.051 0.000 1.042 52 T CA 0.195 62.270 62.100 -0.041 0.000 0.931 52 T CB 0.385 69.234 68.868 -0.031 0.000 1.029 52 T HN 0.471 nan 8.240 nan 0.000 0.564 53 A N 0.716 123.498 122.820 -0.064 0.000 2.388 53 A HA 0.649 4.969 4.320 0.000 0.000 0.257 53 A C 1.177 178.746 177.584 -0.024 0.000 1.095 53 A CA 0.049 52.060 52.037 -0.043 0.000 0.791 53 A CB -0.622 18.357 19.000 -0.036 0.000 1.029 53 A HN 1.505 nan 8.150 nan 0.000 0.489 54 G N -0.043 108.749 108.800 -0.014 0.000 3.002 54 G HA2 0.549 4.509 3.960 0.000 0.000 0.224 54 G HA3 0.549 4.509 3.960 0.000 0.000 0.224 54 G C -0.239 174.659 174.900 -0.002 0.000 1.013 54 G CA 0.145 45.241 45.100 -0.007 0.000 1.200 54 G HN 2.547 nan 8.290 nan 0.000 0.589 55 A N -0.393 122.427 122.820 0.001 0.000 2.438 55 A HA 1.083 5.403 4.320 0.000 0.000 0.301 55 A C -0.236 177.352 177.584 0.007 0.000 1.101 55 A CA 0.362 52.402 52.037 0.005 0.000 0.621 55 A CB 0.981 19.986 19.000 0.008 0.000 1.350 55 A HN 1.988 nan 8.150 nan 0.000 0.496 56 T N -1.451 113.109 114.554 0.010 0.000 2.982 56 T HA 0.625 4.975 4.350 0.000 0.000 0.321 56 T C 0.345 175.055 174.700 0.018 0.000 1.229 56 T CA 0.267 62.376 62.100 0.013 0.000 1.044 56 T CB 1.125 70.001 68.868 0.014 0.000 1.184 56 T HN 2.620 nan 8.240 nan 0.000 0.477 57 G N 0.794 109.608 108.800 0.025 0.000 2.370 57 G HA2 -0.207 3.753 3.960 0.000 0.000 0.293 57 G HA3 -0.207 3.753 3.960 0.000 0.000 0.293 57 G C 0.291 175.221 174.900 0.050 0.000 0.992 57 G CA -0.251 44.871 45.100 0.036 0.000 1.247 57 G HN 1.123 nan 8.290 nan 0.000 0.505 58 c N 2.277 120.903 118.600 0.044 0.000 2.585 58 c HA 0.687 5.257 4.570 0.000 0.000 0.406 58 c C 1.102 175.215 174.090 0.038 0.000 1.312 58 c CA -0.515 55.834 56.329 0.034 0.000 1.924 58 c CB -0.308 42.214 42.510 0.020 0.000 2.578 58 c HN 0.800 nan 8.230 nan 0.000 0.580 59 R N 4.139 124.653 120.500 0.024 0.000 2.854 59 R HA 0.752 5.092 4.340 0.000 0.000 0.271 59 R C -0.152 176.116 176.300 -0.054 0.000 0.994 59 R CA -0.540 55.538 56.100 -0.035 0.000 0.945 59 R CB 1.379 31.650 30.300 -0.047 0.000 1.194 59 R HN 0.532 nan 8.270 nan 0.000 0.476 60 A N 1.118 123.875 122.820 -0.106 0.000 2.229 60 A HA 0.253 4.573 4.320 0.000 0.000 0.211 60 A C 0.221 177.753 177.584 -0.087 0.000 1.193 60 A CA 0.245 52.227 52.037 -0.092 0.000 0.879 60 A CB -0.002 18.928 19.000 -0.117 0.000 0.911 60 A HN 0.554 nan 8.150 nan 0.000 0.492 61 V N -0.842 119.016 119.914 -0.094 0.000 3.945 61 V HA -0.171 3.949 4.120 0.000 0.000 0.536 61 V C -0.412 175.649 176.094 -0.054 0.000 0.825 61 V CA 1.198 63.464 62.300 -0.058 0.000 2.088 61 V CB -1.247 30.549 31.823 -0.045 0.000 2.425 61 V HN 0.878 nan 8.190 nan 0.000 0.520 62 L N 3.800 124.987 121.223 -0.060 0.000 2.491 62 L HA 0.639 4.980 4.340 0.000 0.000 0.267 62 L C 0.025 176.847 176.870 -0.079 0.000 0.971 62 L CA -0.119 54.670 54.840 -0.085 0.000 0.857 62 L CB 1.757 43.770 42.059 -0.076 0.000 1.226 62 L HN 0.813 nan 8.230 nan 0.000 0.408 63 Q N 1.031 120.756 119.800 -0.126 0.000 3.357 63 Q HA 0.008 4.348 4.340 0.000 0.000 0.193 63 Q C 0.832 176.720 176.000 -0.187 0.000 1.194 63 Q CA 1.652 57.364 55.803 -0.152 0.000 1.281 63 Q CB 0.329 28.954 28.738 -0.187 0.000 1.406 63 Q HN 0.727 nan 8.270 nan 0.000 0.716 64 S N -1.019 114.562 115.700 -0.198 0.000 2.666 64 S HA 0.097 4.567 4.470 0.000 0.000 0.239 64 S C -0.397 174.073 174.600 -0.217 0.000 1.031 64 S CA 0.423 58.533 58.200 -0.150 0.000 1.015 64 S CB 0.356 63.523 63.200 -0.054 0.000 0.981 64 S HN 0.688 nan 8.310 nan 0.000 0.547 65 D N -0.081 120.082 120.400 -0.395 0.000 2.602 65 D HA 0.163 4.803 4.640 0.000 0.000 0.265 65 D C 0.840 176.692 176.300 -0.747 0.000 1.454 65 D CA 0.455 54.180 54.000 -0.458 0.000 0.795 65 D CB -0.112 40.572 40.800 -0.193 0.000 1.140 65 D HN 0.395 nan 8.370 nan 0.000 0.486 66 G N 2.042 110.293 108.800 -0.915 0.000 2.295 66 G HA2 -0.230 3.730 3.960 0.000 0.000 0.287 66 G HA3 -0.230 3.730 3.960 0.000 0.000 0.287 66 G C 0.024 174.683 174.900 -0.402 0.000 1.055 66 G CA 0.377 45.018 45.100 -0.765 0.000 0.922 66 G HN 0.539 nan 8.290 nan 0.000 0.503 67 L N 0.800 121.830 121.223 -0.323 0.000 2.260 67 L HA 0.798 5.138 4.340 0.000 0.000 0.289 67 L C 0.329 177.025 176.870 -0.290 0.000 1.057 67 L CA -0.774 53.886 54.840 -0.300 0.000 0.811 67 L CB 0.969 42.873 42.059 -0.258 0.000 1.184 67 L HN 0.319 nan 8.230 nan 0.000 0.429 68 L N 6.958 127.989 121.223 -0.320 0.000 2.397 68 L HA 0.516 4.856 4.340 0.000 0.000 0.271 68 L C -0.228 176.561 176.870 -0.135 0.000 1.148 68 L CA -0.226 54.509 54.840 -0.175 0.000 0.825 68 L CB 1.386 43.376 42.059 -0.116 0.000 1.117 68 L HN 0.616 nan 8.230 nan 0.000 0.456 69 V N 2.873 122.752 119.914 -0.058 0.000 3.166 69 V HA 0.598 4.718 4.120 0.000 0.000 0.317 69 V C -0.353 175.789 176.094 0.080 0.000 1.136 69 V CA -0.880 61.388 62.300 -0.053 0.000 1.035 69 V CB 1.820 33.579 31.823 -0.107 0.000 1.110 69 V HN 0.780 nan 8.190 nan 0.000 0.450 70 I N 1.820 122.470 120.570 0.133 0.000 2.418 70 I HA 0.480 4.650 4.170 0.000 0.000 0.287 70 I C -1.252 174.902 176.117 0.062 0.000 1.008 70 I CA -0.580 60.786 61.300 0.110 0.000 1.104 70 I CB 1.653 39.806 38.000 0.255 0.000 1.264 70 I HN 0.477 nan 8.210 nan 0.000 0.438 71 L N 5.838 127.080 121.223 0.032 0.000 2.365 71 L HA 0.437 4.777 4.340 0.000 0.000 0.273 71 L C 0.324 177.208 176.870 0.024 0.000 1.000 71 L CA -0.332 54.520 54.840 0.020 0.000 0.819 71 L CB 2.389 44.455 42.059 0.011 0.000 1.284 71 L HN 0.531 nan 8.230 nan 0.000 0.418 72 T N 1.376 115.942 114.554 0.020 0.000 2.698 72 T HA 0.117 4.467 4.350 0.000 0.000 0.295 72 T C 1.274 175.987 174.700 0.022 0.000 1.007 72 T CA 0.401 62.513 62.100 0.020 0.000 0.980 72 T CB 1.146 70.023 68.868 0.015 0.000 1.036 72 T HN 0.764 nan 8.240 nan 0.000 0.526 73 A N 0.206 123.038 122.820 0.020 0.000 2.234 73 A HA -0.054 4.266 4.320 0.000 0.000 0.216 73 A C 1.605 179.198 177.584 0.016 0.000 1.167 73 A CA 1.329 53.378 52.037 0.020 0.000 0.698 73 A CB -0.381 18.628 19.000 0.015 0.000 0.779 73 A HN 0.768 nan 8.150 nan 0.000 0.475 74 Q N -1.495 118.313 119.800 0.013 0.000 2.182 74 Q HA 0.205 4.545 4.340 0.000 0.000 0.270 74 Q C -0.159 175.845 176.000 0.008 0.000 0.861 74 Q CA -0.279 55.529 55.803 0.009 0.000 1.098 74 Q CB 0.185 28.927 28.738 0.006 0.000 1.188 74 Q HN 0.640 nan 8.270 nan 0.000 0.464 75 N N -0.345 118.362 118.700 0.011 0.000 2.765 75 N HA -0.188 4.552 4.740 0.000 0.000 0.248 75 N C -0.626 174.884 175.510 -0.000 0.000 1.063 75 N CA 1.805 54.859 53.050 0.007 0.000 0.862 75 N CB -0.628 37.861 38.487 0.003 0.000 1.145 75 N HN 0.463 nan 8.380 nan 0.000 0.581 76 T N -1.682 112.873 114.554 0.001 0.000 2.794 76 T HA 0.567 4.917 4.350 0.000 0.000 0.280 76 T C 0.302 175.000 174.700 -0.004 0.000 0.987 76 T CA -0.803 61.293 62.100 -0.006 0.000 0.993 76 T CB 0.844 69.708 68.868 -0.008 0.000 0.939 76 T HN 0.176 nan 8.240 nan 0.000 0.449 77 I N 4.024 124.589 120.570 -0.008 0.000 2.996 77 I HA 0.046 4.216 4.170 0.000 0.000 0.285 77 I C 1.749 177.864 176.117 -0.004 0.000 1.173 77 I CA 0.021 61.312 61.300 -0.014 0.000 1.396 77 I CB 0.099 38.071 38.000 -0.046 0.000 1.470 77 I HN 0.652 nan 8.210 nan 0.000 0.586 78 R N 4.999 125.522 120.500 0.039 0.000 2.223 78 R HA 0.083 4.423 4.340 0.000 0.000 0.198 78 R C -0.652 175.741 176.300 0.155 0.000 0.984 78 R CA 0.316 56.458 56.100 0.070 0.000 1.018 78 R CB 0.335 30.675 30.300 0.067 0.000 0.945 78 R HN 0.653 nan 8.270 nan 0.000 0.479 79 W N -0.738 120.532 121.300 -0.050 0.000 3.425 79 W HA 0.449 5.109 4.660 0.000 0.000 0.318 79 W C -1.680 174.804 176.519 -0.058 0.000 1.201 79 W CA -0.864 56.451 57.345 -0.050 0.000 1.212 79 W CB 1.373 30.799 29.460 -0.057 0.000 1.355 79 W HN -0.183 nan 8.180 nan 0.000 0.515 80 S N 4.094 119.133 115.700 -1.102 0.000 2.605 80 S HA 0.332 4.802 4.470 0.000 0.000 0.308 80 S C 1.011 174.652 174.600 -1.599 0.000 1.113 80 S CA 0.145 57.697 58.200 -1.079 0.000 1.049 80 S CB 1.522 64.371 63.200 -0.585 0.000 1.001 80 S HN 1.093 nan 8.310 nan 0.000 0.480 81 S N 5.015 119.754 115.700 -1.602 0.000 2.401 81 S HA -0.035 4.435 4.470 0.000 0.000 0.236 81 S C 1.543 175.771 174.600 -0.621 0.000 1.058 81 S CA 2.730 60.257 58.200 -1.123 0.000 1.151 81 S CB -1.211 61.278 63.200 -1.185 0.000 1.049 81 S HN 2.195 nan 8.310 nan 0.000 0.432 82 G N -0.469 108.047 108.800 -0.472 0.000 3.753 82 G HA2 -0.166 3.794 3.960 0.000 0.000 0.196 82 G HA3 -0.166 3.794 3.960 0.000 0.000 0.196 82 G C 0.987 175.786 174.900 -0.167 0.000 1.538 82 G CA 0.734 45.677 45.100 -0.261 0.000 1.040 82 G HN 0.969 nan 8.290 nan 0.000 0.427 83 T N 0.253 114.748 114.554 -0.097 0.000 3.407 83 T HA 0.424 4.774 4.350 0.000 0.000 0.204 83 T C 0.655 175.316 174.700 -0.066 0.000 0.879 83 T CA 2.227 64.308 62.100 -0.032 0.000 2.438 83 T CB -0.327 68.577 68.868 0.061 0.000 1.594 83 T HN 2.032 nan 8.240 nan 0.000 0.353 84 K N -0.481 119.876 120.400 -0.072 0.000 8.187 84 K HA 0.347 4.667 4.320 0.000 0.000 1.060 84 K C -0.699 175.878 176.600 -0.039 0.000 1.525 84 K CA 0.505 56.727 56.287 -0.108 0.000 1.046 84 K CB -0.756 31.683 32.500 -0.102 0.000 2.443 84 K HN 1.115 nan 8.250 nan 0.000 0.349 85 G N 1.414 110.200 108.800 -0.023 0.000 2.694 85 G HA2 0.619 4.579 3.960 0.000 0.000 0.246 85 G HA3 0.619 4.579 3.960 0.000 0.000 0.246 85 G C -0.336 174.624 174.900 0.101 0.000 1.205 85 G CA -0.225 44.923 45.100 0.080 0.000 0.891 85 G HN 1.221 nan 8.290 nan 0.000 0.515 86 S N -0.868 114.926 115.700 0.156 0.000 2.207 86 S HA 0.478 4.949 4.470 0.000 0.000 0.226 86 S C 1.077 175.780 174.600 0.172 0.000 1.286 86 S CA 0.678 58.952 58.200 0.123 0.000 1.004 86 S CB 0.309 63.566 63.200 0.094 0.000 0.907 86 S HN 0.391 nan 8.310 nan 0.000 0.443 87 I N -0.243 120.433 120.570 0.176 0.000 3.990 87 I HA 0.294 4.464 4.170 0.000 0.000 0.275 87 I C 1.919 178.155 176.117 0.198 0.000 1.157 87 I CA 0.627 62.020 61.300 0.156 0.000 1.338 87 I CB -0.886 37.162 38.000 0.080 0.000 1.588 87 I HN 0.690 nan 8.210 nan 0.000 0.441 88 G N 0.510 109.409 108.800 0.165 0.000 2.190 88 G HA2 -0.197 3.763 3.960 0.000 0.000 0.295 88 G HA3 -0.197 3.763 3.960 0.000 0.000 0.295 88 G C 0.079 175.148 174.900 0.283 0.000 1.507 88 G CA -0.039 45.160 45.100 0.165 0.000 1.034 88 G HN 0.310 nan 8.290 nan 0.000 0.483 89 N N 0.246 119.090 118.700 0.241 0.000 2.160 89 N HA 0.061 4.802 4.740 0.000 0.000 0.283 89 N C -0.935 174.882 175.510 0.511 0.000 1.363 89 N CA 0.794 54.023 53.050 0.298 0.000 0.848 89 N CB -0.211 38.333 38.487 0.094 0.000 1.127 89 N HN 0.340 nan 8.380 nan 0.000 0.493 90 Y N -0.483 119.948 120.300 0.217 0.000 2.857 90 Y HA 0.628 5.178 4.550 0.000 0.000 0.318 90 Y C -0.007 175.830 175.900 -0.105 0.000 1.313 90 Y CA -1.179 57.025 58.100 0.173 0.000 1.117 90 Y CB 0.771 39.263 38.460 0.052 0.000 1.344 90 Y HN 0.148 nan 8.280 nan 0.000 0.525 91 V N 0.331 120.197 119.914 -0.081 0.000 2.668 91 V HA 0.591 4.712 4.120 0.000 0.000 0.304 91 V C -1.534 174.455 176.094 -0.175 0.000 1.071 91 V CA -1.005 61.103 62.300 -0.320 0.000 0.894 91 V CB 1.305 32.696 31.823 -0.721 0.000 1.008 91 V HN 0.699 nan 8.190 nan 0.000 0.425 92 L N 6.574 127.717 121.223 -0.134 0.000 2.325 92 L HA 0.776 5.116 4.340 0.000 0.000 0.284 92 L C -0.117 176.713 176.870 -0.066 0.000 1.089 92 L CA 0.174 54.980 54.840 -0.058 0.000 0.836 92 L CB 1.125 43.200 42.059 0.026 0.000 1.184 92 L HN 0.950 nan 8.230 nan 0.000 0.444 93 V N 6.307 126.187 119.914 -0.056 0.000 2.769 93 V HA 0.541 4.661 4.120 0.000 0.000 0.312 93 V C -0.904 175.199 176.094 0.015 0.000 1.058 93 V CA -0.950 61.345 62.300 -0.009 0.000 0.952 93 V CB 1.974 33.817 31.823 0.034 0.000 1.019 93 V HN 0.779 nan 8.190 nan 0.000 0.445 94 L N 5.147 126.384 121.223 0.024 0.000 2.272 94 L HA 0.533 4.873 4.340 0.000 0.000 0.284 94 L C 0.056 176.931 176.870 0.009 0.000 1.045 94 L CA 0.375 55.203 54.840 -0.019 0.000 0.842 94 L CB 0.486 42.554 42.059 0.016 0.000 1.224 94 L HN 0.904 nan 8.230 nan 0.000 0.430 95 Q N 6.009 125.798 119.800 -0.018 0.000 2.260 95 Q HA 0.330 4.670 4.340 0.000 0.000 0.242 95 Q C -1.454 174.587 176.000 0.069 0.000 0.932 95 Q CA -1.542 54.281 55.803 0.034 0.000 0.891 95 Q CB 1.349 30.112 28.738 0.041 0.000 1.222 95 Q HN 0.479 nan 8.270 nan 0.000 0.453 96 P HA -0.180 nan 4.420 nan 0.000 0.222 96 P C 0.028 177.448 177.300 0.200 0.000 1.147 96 P CA 1.148 64.368 63.100 0.200 0.000 0.790 96 P CB 0.148 31.923 31.700 0.126 0.000 0.780 97 D N -0.261 120.194 120.400 0.092 0.000 2.368 97 D HA -0.104 4.537 4.640 0.000 0.000 0.250 97 D C 0.858 177.107 176.300 -0.085 0.000 1.142 97 D CA -0.125 53.908 54.000 0.055 0.000 0.925 97 D CB -0.847 39.952 40.800 -0.002 0.000 0.896 97 D HN 0.130 nan 8.370 nan 0.000 0.525 98 R N -2.179 118.146 120.500 -0.291 0.000 3.977 98 R HA -0.176 4.164 4.340 0.000 0.000 0.428 98 R C 0.075 176.121 176.300 -0.423 0.000 1.079 98 R CA 1.435 57.156 56.100 -0.632 0.000 1.269 98 R CB -2.397 27.456 30.300 -0.746 0.000 1.856 98 R HN 0.328 nan 8.270 nan 0.000 0.551 99 T N 0.177 114.573 114.554 -0.265 0.000 2.889 99 T HA 0.443 4.793 4.350 0.000 0.000 0.291 99 T C -0.028 174.512 174.700 -0.267 0.000 0.995 99 T CA -0.451 61.473 62.100 -0.294 0.000 1.092 99 T CB 1.207 69.937 68.868 -0.230 0.000 0.954 99 T HN 0.027 nan 8.240 nan 0.000 0.506 100 V N 5.981 125.674 119.914 -0.368 0.000 2.368 100 V HA 0.507 4.627 4.120 0.000 0.000 0.266 100 V C 0.557 176.571 176.094 -0.134 0.000 1.045 100 V CA 0.135 62.256 62.300 -0.299 0.000 0.899 100 V CB 0.852 32.359 31.823 -0.527 0.000 1.006 100 V HN 1.103 nan 8.190 nan 0.000 0.470 101 T N 4.980 119.523 114.554 -0.017 0.000 2.637 101 T HA 0.652 5.002 4.350 0.000 0.000 0.303 101 T C -1.496 173.101 174.700 -0.171 0.000 1.288 101 T CA -0.434 61.659 62.100 -0.012 0.000 1.040 101 T CB 1.736 70.505 68.868 -0.165 0.000 1.644 101 T HN 0.306 nan 8.240 nan 0.000 0.480 102 I N 1.359 121.688 120.570 -0.402 0.000 2.586 102 I HA 0.409 4.579 4.170 0.000 0.000 0.288 102 I C -1.781 174.048 176.117 -0.481 0.000 1.147 102 I CA -0.516 60.550 61.300 -0.390 0.000 1.047 102 I CB 1.633 39.628 38.000 -0.008 0.000 1.244 102 I HN 0.568 nan 8.210 nan 0.000 0.429 103 Y N 4.618 124.958 120.300 0.067 0.000 2.341 103 Y HA 0.874 5.424 4.550 0.000 0.000 0.338 103 Y C 0.623 176.517 175.900 -0.010 0.000 0.965 103 Y CA -0.987 57.115 58.100 0.003 0.000 1.108 103 Y CB 2.171 40.628 38.460 -0.006 0.000 1.180 103 Y HN 0.619 nan 8.280 nan 0.000 0.458 104 G N 3.102 111.855 108.800 -0.079 0.000 2.340 104 G HA2 0.311 4.271 3.960 0.000 0.000 0.298 104 G HA3 0.311 4.271 3.960 0.000 0.000 0.298 104 G C -3.555 170.873 174.900 -0.785 0.000 1.498 104 G CA -1.110 43.633 45.100 -0.596 0.000 0.847 104 G HN 0.153 nan 8.290 nan 0.000 0.594 105 P HA 0.365 nan 4.420 nan 0.000 0.276 105 P C 0.959 178.051 177.300 -0.345 0.000 1.252 105 P CA 0.646 63.468 63.100 -0.465 0.000 0.802 105 P CB 1.287 32.869 31.700 -0.196 0.000 1.035 106 G N 1.001 109.592 108.800 -0.348 0.000 2.608 106 G HA2 0.265 4.225 3.960 0.000 0.000 0.212 106 G HA3 0.265 4.225 3.960 0.000 0.000 0.212 106 G C 0.127 174.844 174.900 -0.305 0.000 1.572 106 G CA 0.516 45.280 45.100 -0.560 0.000 1.064 106 G HN 0.585 nan 8.290 nan 0.000 0.556 107 L N -3.749 117.382 121.223 -0.154 0.000 1.784 107 L HA 0.022 4.362 4.340 0.000 0.000 0.501 107 L C -0.508 176.423 176.870 0.102 0.000 0.733 107 L CA 1.498 56.335 54.840 -0.005 0.000 3.043 107 L CB -1.251 40.865 42.059 0.095 0.000 0.822 107 L HN 0.872 nan 8.230 nan 0.000 0.721 108 W N 2.050 123.231 121.300 -0.198 0.000 3.217 108 W HA 0.530 5.190 4.660 0.000 0.000 0.323 108 W C -1.360 175.011 176.519 -0.245 0.000 1.216 108 W CA 0.260 57.491 57.345 -0.191 0.000 1.194 108 W CB 1.179 30.552 29.460 -0.144 0.000 1.397 108 W HN 0.596 nan 8.180 nan 0.000 0.537 109 D N 1.006 120.483 120.400 -1.538 0.000 2.692 109 D HA 0.349 4.990 4.640 0.000 0.000 0.290 109 D C -0.083 175.380 176.300 -1.394 0.000 1.281 109 D CA -0.492 52.563 54.000 -1.574 0.000 0.804 109 D CB 1.449 41.790 40.800 -0.765 0.000 1.331 109 D HN 0.118 nan 8.370 nan 0.000 0.432 110 S N -0.627 114.471 115.700 -1.003 0.000 2.354 110 S HA 0.225 4.695 4.470 0.000 0.000 0.219 110 S C 1.924 176.237 174.600 -0.479 0.000 1.035 110 S CA 1.547 59.242 58.200 -0.841 0.000 1.037 110 S CB -0.846 61.842 63.200 -0.854 0.000 0.956 110 S HN 1.294 nan 8.310 nan 0.000 0.428 111 G N -0.094 108.498 108.800 -0.345 0.000 2.211 111 G HA2 -0.235 3.725 3.960 0.000 0.000 0.201 111 G HA3 -0.235 3.725 3.960 0.000 0.000 0.201 111 G C 0.753 175.590 174.900 -0.106 0.000 0.997 111 G CA 0.547 45.529 45.100 -0.197 0.000 0.652 111 G HN 0.694 nan 8.290 nan 0.000 0.500 112 T N -0.057 114.437 114.554 -0.100 0.000 3.308 112 T HA 0.432 4.782 4.350 0.000 0.000 0.255 112 T C 1.408 176.076 174.700 -0.053 0.000 1.162 112 T CA 1.188 63.260 62.100 -0.047 0.000 1.031 112 T CB 0.202 69.048 68.868 -0.037 0.000 0.973 112 T HN 1.262 nan 8.240 nan 0.000 0.544 113 S N 1.061 116.725 115.700 -0.061 0.000 2.606 113 S HA 0.438 4.908 4.470 0.000 0.000 0.257 113 S C -0.112 174.481 174.600 -0.013 0.000 1.327 113 S CA -0.436 57.736 58.200 -0.047 0.000 0.984 113 S CB 0.395 63.563 63.200 -0.052 0.000 0.941 113 S HN 0.514 nan 8.310 nan 0.000 0.576 124 G N 3.044 111.879 108.800 0.059 0.000 2.981 124 G HA2 -0.280 3.681 3.960 0.000 0.000 0.199 124 G HA3 -0.280 3.681 3.960 0.000 0.000 0.199 124 G C 0.841 175.771 174.900 0.050 0.000 1.586 124 G CA 0.590 45.721 45.100 0.051 0.000 1.162 124 G HN 0.624 nan 8.290 nan 0.000 0.538 125 N N 0.914 119.658 118.700 0.073 0.000 1.536 125 N HA -0.236 4.504 4.740 0.000 0.000 0.117 125 N C 1.002 176.579 175.510 0.113 0.000 0.405 125 N CA 2.123 55.236 53.050 0.105 0.000 0.798 125 N CB -0.878 37.678 38.487 0.115 0.000 0.652 125 N HN 0.784 nan 8.380 nan 0.000 1.408 126 S N -0.615 115.138 115.700 0.088 0.000 2.585 126 S HA 0.559 5.029 4.470 0.000 0.000 0.277 126 S C -0.128 174.465 174.600 -0.011 0.000 1.241 126 S CA -0.712 57.540 58.200 0.087 0.000 1.041 126 S CB 0.775 64.022 63.200 0.078 0.000 0.987 126 S HN 0.275 nan 8.310 nan 0.000 0.512 127 I N 5.163 125.703 120.570 -0.050 0.000 2.410 127 I HA 0.281 4.451 4.170 0.000 0.000 0.286 127 I C -0.436 175.634 176.117 -0.078 0.000 1.009 127 I CA -0.942 60.285 61.300 -0.122 0.000 1.111 127 I CB 1.024 38.855 38.000 -0.282 0.000 1.262 127 I HN 0.570 nan 8.210 nan 0.000 0.443 128 L N 9.286 130.401 121.223 -0.180 0.000 2.456 128 L HA -0.017 4.323 4.340 0.000 0.000 0.224 128 L C 0.554 177.242 176.870 -0.303 0.000 1.148 128 L CA 1.309 55.879 54.840 -0.450 0.000 0.825 128 L CB -1.636 39.867 42.059 -0.927 0.000 0.937 128 L HN 0.913 nan 8.230 nan 0.000 0.450 129 Y N -4.442 115.847 120.300 -0.018 0.000 2.925 129 Y HA -0.137 4.413 4.550 0.000 0.000 0.464 129 Y C -0.100 175.783 175.900 -0.029 0.000 1.226 129 Y CA -0.825 57.264 58.100 -0.019 0.000 2.406 129 Y CB -1.426 37.014 38.460 -0.033 0.000 1.265 129 Y HN -0.128 nan 8.280 nan 0.000 0.635 130 S N 0.809 116.788 115.700 0.466 0.000 4.498 130 S HA 0.500 4.971 4.470 0.000 0.000 0.063 130 S C -0.725 173.985 174.600 0.183 0.000 0.859 130 S CA -0.126 58.191 58.200 0.195 0.000 0.860 130 S CB -0.546 62.708 63.200 0.091 0.000 0.698 130 S HN 1.122 nan 8.310 nan 0.000 0.771 137 H N -1.566 117.445 119.070 -0.097 0.000 3.008 137 H HA 0.824 5.380 4.556 0.000 0.000 0.354 137 H C -3.053 172.223 175.328 -0.088 0.000 1.252 137 H CA -2.605 53.370 56.048 -0.122 0.000 1.117 137 H CB 0.022 29.727 29.762 -0.096 0.000 1.857 137 H HN 0.283 nan 8.280 nan 0.000 0.547 138 P HA 0.250 nan 4.420 nan 0.000 0.282 138 P C -0.098 177.238 177.300 0.059 0.000 1.262 138 P CA -0.033 63.106 63.100 0.065 0.000 0.773 138 P CB 0.818 32.501 31.700 -0.028 0.000 0.879 139 Q N 0.534 120.396 119.800 0.103 0.000 2.171 139 Q HA 0.184 4.525 4.340 0.000 0.000 0.218 139 Q C 0.082 176.058 176.000 -0.040 0.000 0.822 139 Q CA 0.166 55.975 55.803 0.010 0.000 0.987 139 Q CB 1.066 29.817 28.738 0.021 0.000 1.144 139 Q HN 0.412 nan 8.270 nan 0.000 0.494 140 T N -0.404 114.105 114.554 -0.076 0.000 2.977 140 T HA 0.402 4.752 4.350 0.000 0.000 0.345 140 T C -2.403 172.157 174.700 -0.232 0.000 1.562 140 T CA -0.579 61.415 62.100 -0.178 0.000 1.090 140 T CB 1.267 69.968 68.868 -0.277 0.000 1.383 140 T HN -0.027 nan 8.240 nan 0.000 0.484 141 L N 4.689 125.755 121.223 -0.261 0.000 2.325 141 L HA 0.587 4.927 4.340 0.000 0.000 0.281 141 L C 0.724 177.457 176.870 -0.228 0.000 1.004 141 L CA -0.308 54.417 54.840 -0.191 0.000 0.823 141 L CB 1.327 43.294 42.059 -0.154 0.000 1.236 141 L HN 0.825 nan 8.230 nan 0.000 0.415 142 H N 3.524 122.576 119.070 -0.029 0.000 2.516 142 H HA 0.580 5.136 4.556 0.000 0.000 0.284 142 H C 0.252 175.569 175.328 -0.019 0.000 0.999 142 H CA 0.692 56.727 56.048 -0.023 0.000 1.303 142 H CB 0.721 30.469 29.762 -0.023 0.000 1.452 142 H HN 0.554 nan 8.280 nan 0.000 0.530 143 A N 0.130 123.020 122.820 0.116 0.000 1.776 143 A HA 0.173 4.493 4.320 0.000 0.000 0.508 143 A C 1.021 178.632 177.584 0.045 0.000 0.147 143 A CA 1.044 53.117 52.037 0.061 0.000 0.280 143 A CB -1.499 17.536 19.000 0.057 0.000 2.874 143 A HN 0.748 nan 8.150 nan 0.000 0.457 144 T N -1.737 112.838 114.554 0.036 0.000 8.104 144 T HA -0.236 4.114 4.350 0.000 0.000 0.307 144 T C 0.280 175.002 174.700 0.036 0.000 2.074 144 T CA 1.875 63.993 62.100 0.030 0.000 3.441 144 T CB -1.832 67.047 68.868 0.018 0.000 1.575 144 T HN 1.966 nan 8.240 nan 0.000 0.821 145 Q N 0.993 120.821 119.800 0.048 0.000 2.296 145 Q HA 0.634 4.974 4.340 0.000 0.000 0.262 145 Q C 0.192 176.202 176.000 0.016 0.000 0.981 145 Q CA 0.421 56.254 55.803 0.049 0.000 0.905 145 Q CB 1.346 30.147 28.738 0.105 0.000 1.186 145 Q HN 0.457 nan 8.270 nan 0.000 0.399 146 S N 1.643 117.347 115.700 0.006 0.000 2.817 146 S HA 0.092 4.562 4.470 0.000 0.000 0.262 146 S C -0.699 173.895 174.600 -0.011 0.000 1.051 146 S CA -0.349 57.849 58.200 -0.003 0.000 1.185 146 S CB 0.446 63.660 63.200 0.023 0.000 1.152 146 S HN 0.510 nan 8.310 nan 0.000 0.653 147 L N 2.801 124.014 121.223 -0.017 0.000 4.648 147 L HA -0.230 4.110 4.340 0.000 0.000 0.582 147 L C 0.081 176.986 176.870 0.059 0.000 0.997 147 L CA 1.417 56.264 54.840 0.011 0.000 0.508 147 L CB -0.848 41.190 42.059 -0.035 0.000 0.349 147 L HN 0.505 nan 8.230 nan 0.000 1.156 148 Q N 2.398 122.246 119.800 0.081 0.000 2.337 148 Q HA 0.703 5.044 4.340 0.000 0.000 0.270 148 Q C 0.151 176.218 176.000 0.112 0.000 1.043 148 Q CA -0.918 54.947 55.803 0.104 0.000 0.794 148 Q CB 2.208 30.999 28.738 0.087 0.000 1.281 148 Q HN 0.481 nan 8.270 nan 0.000 0.446 149 L N 0.890 122.194 121.223 0.136 0.000 2.370 149 L HA 0.235 4.575 4.340 0.000 0.000 0.191 149 L C 1.363 178.224 176.870 -0.014 0.000 1.203 149 L CA 0.955 55.849 54.840 0.090 0.000 0.825 149 L CB 0.279 42.399 42.059 0.101 0.000 1.048 149 L HN 0.867 nan 8.230 nan 0.000 0.487 150 S N -1.828 113.805 115.700 -0.112 0.000 5.084 150 S HA 0.173 4.643 4.470 0.000 0.000 0.156 150 S C -1.651 172.898 174.600 -0.084 0.000 1.073 150 S CA 0.266 58.397 58.200 -0.115 0.000 1.336 150 S CB -0.841 62.245 63.200 -0.190 0.000 1.919 150 S HN 0.192 nan 8.310 nan 0.000 0.624 151 P HA 0.242 nan 4.420 nan 0.000 0.245 151 P C -0.456 176.958 177.300 0.189 0.000 1.206 151 P CA 0.274 63.382 63.100 0.013 0.000 0.781 151 P CB -0.195 31.516 31.700 0.019 0.000 0.994 152 Y N 1.459 121.812 120.300 0.088 0.000 2.352 152 Y HA 0.522 5.072 4.550 0.000 0.000 0.326 152 Y C 1.076 177.031 175.900 0.092 0.000 1.166 152 Y CA -1.361 56.797 58.100 0.097 0.000 1.182 152 Y CB 1.559 40.071 38.460 0.087 0.000 1.216 152 Y HN -0.175 nan 8.280 nan 0.000 0.474 153 R N 1.950 122.607 120.500 0.263 0.000 2.633 153 R HA 0.384 4.724 4.340 0.000 0.000 0.256 153 R C -2.624 173.701 176.300 0.041 0.000 1.131 153 R CA -0.917 55.270 56.100 0.146 0.000 0.994 153 R CB 0.917 31.311 30.300 0.156 0.000 1.261 153 R HN 0.506 nan 8.270 nan 0.000 0.446 154 L N 3.272 124.520 121.223 0.041 0.000 2.283 154 L HA 0.581 4.921 4.340 0.000 0.000 0.281 154 L C -0.788 176.060 176.870 -0.036 0.000 1.033 154 L CA 0.083 54.929 54.840 0.010 0.000 0.848 154 L CB 0.896 43.011 42.059 0.094 0.000 1.226 154 L HN 0.912 nan 8.230 nan 0.000 0.429 155 S N 5.235 120.882 115.700 -0.088 0.000 2.607 155 S HA 0.622 5.092 4.470 0.000 0.000 0.303 155 S C 0.071 174.622 174.600 -0.082 0.000 1.086 155 S CA -0.703 57.454 58.200 -0.072 0.000 0.995 155 S CB 1.685 64.848 63.200 -0.061 0.000 1.084 155 S HN 0.596 nan 8.310 nan 0.000 0.507 156 M N 2.395 121.965 119.600 -0.051 0.000 2.869 156 M HA 0.410 4.890 4.480 0.000 0.000 0.338 156 M C -0.073 176.211 176.300 -0.028 0.000 1.227 156 M CA -0.857 54.412 55.300 -0.051 0.000 0.946 156 M CB -1.594 30.991 32.600 -0.026 0.000 1.299 156 M HN 0.872 nan 8.290 nan 0.000 0.518 157 E N -0.210 119.981 120.200 -0.016 0.000 3.521 157 E HA -0.260 4.090 4.350 0.000 0.000 0.355 157 E C 0.786 177.391 176.600 0.009 0.000 0.805 157 E CA 1.477 57.883 56.400 0.010 0.000 1.145 157 E CB 0.207 29.904 29.700 -0.005 0.000 0.996 157 E HN 0.437 nan 8.360 nan 0.000 0.470 158 T N 0.677 115.243 114.554 0.020 0.000 3.088 158 T HA -0.080 4.270 4.350 0.000 0.000 0.259 158 T C 0.973 175.678 174.700 0.009 0.000 1.122 158 T CA 0.919 63.028 62.100 0.014 0.000 1.095 158 T CB -0.087 68.790 68.868 0.015 0.000 0.930 158 T HN 0.478 nan 8.240 nan 0.000 0.508 159 D N 0.446 120.850 120.400 0.006 0.000 2.421 159 D HA -0.125 4.515 4.640 0.000 0.000 0.223 159 D C 1.330 177.623 176.300 -0.012 0.000 0.979 159 D CA 0.722 54.720 54.000 -0.002 0.000 0.959 159 D CB -1.938 38.859 40.800 -0.005 0.000 0.874 159 D HN 0.510 nan 8.370 nan 0.000 0.513 160 c N -0.255 118.337 118.600 -0.014 0.000 4.529 160 c HA -0.214 4.356 4.570 0.000 0.000 0.296 160 c C -0.373 173.688 174.090 -0.048 0.000 1.353 160 c CA -0.002 56.315 56.329 -0.019 0.000 2.011 160 c CB -3.045 39.463 42.510 -0.004 0.000 1.235 160 c HN 0.618 nan 8.230 nan 0.000 0.784 161 N N 0.340 118.995 118.700 -0.075 0.000 2.408 161 N HA 0.544 5.284 4.740 0.000 0.000 0.280 161 N C -0.349 175.065 175.510 -0.161 0.000 1.002 161 N CA -0.631 52.340 53.050 -0.132 0.000 0.907 161 N CB 0.673 39.092 38.487 -0.113 0.000 1.161 161 N HN 0.614 nan 8.380 nan 0.000 0.488 162 L N 5.184 126.258 121.223 -0.248 0.000 2.283 162 L HA 0.282 4.622 4.340 0.000 0.000 0.287 162 L C -0.111 176.624 176.870 -0.226 0.000 1.073 162 L CA -0.561 54.156 54.840 -0.204 0.000 0.822 162 L CB 0.651 42.551 42.059 -0.264 0.000 1.186 162 L HN 0.337 nan 8.230 nan 0.000 0.436 163 V N 3.785 123.566 119.914 -0.222 0.000 2.850 163 V HA 0.509 4.630 4.120 0.000 0.000 0.315 163 V C -0.497 175.449 176.094 -0.246 0.000 1.064 163 V CA -0.899 61.225 62.300 -0.293 0.000 0.979 163 V CB 2.097 33.623 31.823 -0.494 0.000 1.039 163 V HN 0.640 nan 8.190 nan 0.000 0.452 164 L N 3.774 124.928 121.223 -0.114 0.000 2.272 164 L HA 0.614 4.954 4.340 0.000 0.000 0.289 164 L C -1.025 175.722 176.870 -0.205 0.000 1.032 164 L CA -0.273 54.512 54.840 -0.091 0.000 0.810 164 L CB 0.928 43.065 42.059 0.130 0.000 1.205 164 L HN 0.734 nan 8.230 nan 0.000 0.422 165 F N 2.213 122.218 119.950 0.091 0.000 2.541 165 F HA 0.385 4.912 4.527 0.000 0.000 0.331 165 F C 0.009 175.867 175.800 0.097 0.000 1.057 165 F CA -0.813 57.233 58.000 0.077 0.000 0.975 165 F CB 1.646 40.689 39.000 0.071 0.000 1.246 165 F HN 0.322 nan 8.300 nan 0.000 0.484 166 D N 1.683 122.283 120.400 0.333 0.000 2.440 166 D HA 0.209 4.849 4.640 0.000 0.000 0.252 166 D C -0.771 175.678 176.300 0.248 0.000 1.180 166 D CA -0.468 53.714 54.000 0.303 0.000 0.894 166 D CB 0.413 41.342 40.800 0.215 0.000 1.111 166 D HN 0.327 nan 8.370 nan 0.000 0.544 167 R N 2.965 123.602 120.500 0.228 0.000 2.386 167 R HA -0.238 4.102 4.340 0.000 0.000 0.304 167 R C -0.666 175.694 176.300 0.099 0.000 1.063 167 R CA 0.415 56.594 56.100 0.132 0.000 0.959 167 R CB -1.538 28.819 30.300 0.094 0.000 2.634 167 R HN 0.837 nan 8.270 nan 0.000 0.513 168 D N 2.299 122.738 120.400 0.065 0.000 7.440 168 D HA -0.153 4.487 4.640 0.000 0.000 0.167 168 D C -0.655 175.536 176.300 -0.181 0.000 1.214 168 D CA 2.356 56.274 54.000 -0.136 0.000 0.876 168 D CB -0.107 40.580 40.800 -0.190 0.000 1.561 168 D HN 0.635 nan 8.370 nan 0.000 0.883 169 D N 1.425 121.730 120.400 -0.159 0.000 2.720 169 D HA -0.103 4.537 4.640 0.000 0.000 0.114 169 D C -0.614 175.823 176.300 0.228 0.000 0.813 169 D CA -0.563 53.407 54.000 -0.051 0.000 1.536 169 D CB -0.514 40.256 40.800 -0.050 0.000 3.979 169 D HN 0.382 nan 8.370 nan 0.000 0.842 170 R N 1.946 122.678 120.500 0.387 0.000 4.662 170 R HA 0.073 4.413 4.340 0.000 0.000 0.189 170 R C 1.548 177.982 176.300 0.224 0.000 0.345 170 R CA 1.187 57.581 56.100 0.490 0.000 0.933 170 R CB -0.251 30.228 30.300 0.299 0.000 0.923 170 R HN 0.513 nan 8.270 nan 0.000 0.272 171 V N 2.721 122.757 119.914 0.204 0.000 2.672 171 V HA 0.246 4.367 4.120 0.000 0.000 0.242 171 V C 0.168 176.373 176.094 0.185 0.000 1.059 171 V CA 0.426 62.814 62.300 0.148 0.000 1.081 171 V CB 0.052 31.938 31.823 0.105 0.000 0.752 171 V HN 0.637 nan 8.190 nan 0.000 0.472 172 W N 0.004 121.297 121.300 -0.011 0.000 3.129 172 W HA 0.721 5.381 4.660 0.000 0.000 0.333 172 W C -0.852 175.638 176.519 -0.049 0.000 1.141 172 W CA 0.064 57.396 57.345 -0.022 0.000 1.224 172 W CB 1.845 31.288 29.460 -0.029 0.000 1.393 172 W HN 0.101 nan 8.180 nan 0.000 0.499 173 S N 2.523 117.365 115.700 -1.431 0.000 2.579 173 S HA 0.434 4.905 4.470 0.000 0.000 0.272 173 S C 0.621 174.000 174.600 -2.035 0.000 1.141 173 S CA -0.016 57.339 58.200 -1.408 0.000 0.843 173 S CB 1.508 64.293 63.200 -0.691 0.000 1.122 173 S HN 0.540 nan 8.310 nan 0.000 0.468 174 T N 2.673 116.350 114.554 -1.462 0.000 2.544 174 T HA -0.079 4.271 4.350 0.000 0.000 0.264 174 T C -0.018 174.360 174.700 -0.537 0.000 1.096 174 T CA 1.754 63.239 62.100 -1.025 0.000 1.181 174 T CB -0.595 67.799 68.868 -0.789 0.000 0.864 174 T HN 0.797 nan 8.240 nan 0.000 0.415 175 N N 1.376 119.840 118.700 -0.394 0.000 2.682 175 N HA -0.102 4.639 4.740 0.000 0.000 0.269 175 N C -0.791 174.649 175.510 -0.115 0.000 1.193 175 N CA 0.535 53.458 53.050 -0.211 0.000 0.660 175 N CB -1.184 37.207 38.487 -0.160 0.000 0.905 175 N HN 0.450 nan 8.380 nan 0.000 0.558 176 T N -0.094 114.395 114.554 -0.109 0.000 2.681 176 T HA 0.963 5.314 4.350 0.000 0.000 0.296 176 T C -1.389 173.283 174.700 -0.046 0.000 1.157 176 T CA 0.422 62.490 62.100 -0.053 0.000 1.025 176 T CB 1.816 70.612 68.868 -0.120 0.000 1.441 176 T HN 1.246 nan 8.240 nan 0.000 0.504 177 A N -0.850 121.954 122.820 -0.027 0.000 2.410 177 A HA 0.460 4.780 4.320 0.000 0.000 0.678 177 A C 0.801 178.377 177.584 -0.014 0.000 0.143 177 A CA 0.365 52.386 52.037 -0.028 0.000 0.070 177 A CB -1.303 17.676 19.000 -0.035 0.000 3.924 177 A HN 2.334 nan 8.150 nan 0.000 0.543 178 G N 0.672 109.466 108.800 -0.009 0.000 4.655 178 G HA2 0.179 4.139 3.960 0.000 0.000 0.220 178 G HA3 0.179 4.139 3.960 0.000 0.000 0.220 178 G C 1.888 176.787 174.900 -0.000 0.000 1.403 178 G CA 2.254 47.352 45.100 -0.003 0.000 0.931 178 G HN 2.759 nan 8.290 nan 0.000 0.654 179 K N 0.914 121.315 120.400 0.002 0.000 4.240 179 K HA 0.386 4.706 4.320 0.000 0.000 0.255 179 K C 1.680 178.284 176.600 0.006 0.000 0.668 179 K CA 2.340 58.631 56.287 0.006 0.000 0.544 179 K CB -1.639 30.868 32.500 0.011 0.000 1.941 179 K HN 2.697 nan 8.250 nan 0.000 0.410 180 G N -2.217 106.586 108.800 0.006 0.000 2.351 180 G HA2 0.447 4.408 3.960 0.000 0.000 0.296 180 G HA3 0.447 4.408 3.960 0.000 0.000 0.296 180 G C 0.158 175.062 174.900 0.008 0.000 1.685 180 G CA 0.371 45.476 45.100 0.008 0.000 0.936 180 G HN 0.484 nan 8.290 nan 0.000 0.714 181 T N 0.090 114.651 114.554 0.011 0.000 3.417 181 T HA 0.219 4.569 4.350 0.000 0.000 0.279 181 T C 2.373 177.083 174.700 0.018 0.000 0.918 181 T CA 1.543 63.651 62.100 0.012 0.000 1.005 181 T CB -0.479 68.394 68.868 0.009 0.000 1.212 181 T HN 1.505 nan 8.240 nan 0.000 0.510 182 G N 1.521 110.332 108.800 0.018 0.000 2.661 182 G HA2 -0.274 3.686 3.960 0.000 0.000 0.224 182 G HA3 -0.274 3.686 3.960 0.000 0.000 0.224 182 G C 0.793 175.714 174.900 0.034 0.000 1.114 182 G CA 1.304 46.418 45.100 0.024 0.000 0.751 182 G HN 0.618 nan 8.290 nan 0.000 0.609 183 c N 0.754 119.372 118.600 0.030 0.000 2.536 183 c HA 0.703 5.273 4.570 0.000 0.000 0.396 183 c C 0.629 174.741 174.090 0.037 0.000 1.279 183 c CA -1.019 55.328 56.329 0.030 0.000 2.148 183 c CB 0.503 43.023 42.510 0.016 0.000 2.584 183 c HN 0.679 nan 8.230 nan 0.000 0.579 184 R N 1.415 121.924 120.500 0.016 0.000 2.725 184 R HA 0.799 5.139 4.340 0.000 0.000 0.277 184 R C -1.492 174.782 176.300 -0.043 0.000 0.987 184 R CA -0.419 55.658 56.100 -0.038 0.000 0.901 184 R CB 1.599 31.832 30.300 -0.111 0.000 1.207 184 R HN 0.710 nan 8.270 nan 0.000 0.463 185 A N 2.491 125.270 122.820 -0.068 0.000 2.304 185 A HA 0.592 4.912 4.320 0.000 0.000 0.314 185 A C -0.913 176.630 177.584 -0.068 0.000 1.187 185 A CA -0.730 51.283 52.037 -0.039 0.000 0.810 185 A CB 1.654 20.608 19.000 -0.076 0.000 1.183 185 A HN 0.702 nan 8.150 nan 0.000 0.487 186 V N 4.061 123.959 119.914 -0.027 0.000 2.925 186 V HA 0.829 4.949 4.120 0.000 0.000 0.311 186 V C -1.139 174.951 176.094 -0.005 0.000 1.104 186 V CA -0.872 61.404 62.300 -0.039 0.000 0.954 186 V CB 1.877 33.676 31.823 -0.040 0.000 1.022 186 V HN 1.228 nan 8.190 nan 0.000 0.427 187 L N 2.889 124.119 121.223 0.012 0.000 2.307 187 L HA 0.720 5.060 4.340 0.000 0.000 0.284 187 L C 0.259 177.122 176.870 -0.010 0.000 1.023 187 L CA -0.285 54.572 54.840 0.029 0.000 0.810 187 L CB 1.409 43.517 42.059 0.081 0.000 1.231 187 L HN 0.898 nan 8.230 nan 0.000 0.423 188 Q N 4.032 123.780 119.800 -0.087 0.000 2.779 188 Q HA 0.241 4.581 4.340 0.000 0.000 0.187 188 Q C -1.746 174.171 176.000 -0.139 0.000 1.187 188 Q CA 0.055 55.790 55.803 -0.113 0.000 1.274 188 Q CB 0.344 29.004 28.738 -0.131 0.000 1.504 188 Q HN 0.685 nan 8.270 nan 0.000 0.683 189 P HA 0.159 nan 4.420 nan 0.000 0.310 189 P C -0.855 176.404 177.300 -0.069 0.000 1.351 189 P CA 0.313 63.377 63.100 -0.059 0.000 1.116 189 P CB 0.473 32.160 31.700 -0.021 0.000 1.589 190 N N -0.328 118.238 118.700 -0.224 0.000 2.143 190 N HA 0.206 4.946 4.740 0.000 0.000 0.222 190 N C 1.091 176.254 175.510 -0.577 0.000 1.264 190 N CA 0.300 53.203 53.050 -0.246 0.000 0.897 190 N CB -0.148 38.260 38.487 -0.132 0.000 1.092 190 N HN 0.045 nan 8.380 nan 0.000 0.516 191 G N 0.203 108.496 108.800 -0.846 0.000 2.144 191 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 191 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 191 G C -0.473 174.167 174.900 -0.433 0.000 0.988 191 G CA -0.423 44.173 45.100 -0.839 0.000 0.659 191 G HN 0.294 nan 8.290 nan 0.000 0.522 192 R N -0.149 120.143 120.500 -0.347 0.000 2.308 192 R HA 0.500 4.840 4.340 0.000 0.000 0.305 192 R C 0.259 176.422 176.300 -0.228 0.000 1.053 192 R CA -0.745 55.171 56.100 -0.305 0.000 0.957 192 R CB 0.996 31.142 30.300 -0.258 0.000 1.022 192 R HN 0.247 nan 8.270 nan 0.000 0.461 193 M N 3.083 122.569 119.600 -0.191 0.000 2.162 193 M HA 0.161 4.641 4.480 0.000 0.000 0.356 193 M C -1.204 175.126 176.300 0.050 0.000 1.303 193 M CA -0.145 55.163 55.300 0.012 0.000 1.116 193 M CB 0.430 33.109 32.600 0.132 0.000 1.632 193 M HN 0.291 nan 8.290 nan 0.000 0.469 194 D N 3.795 124.272 120.400 0.128 0.000 2.602 194 D HA 0.193 4.833 4.640 0.000 0.000 0.245 194 D C -1.213 175.206 176.300 0.198 0.000 1.325 194 D CA -0.204 53.885 54.000 0.149 0.000 0.952 194 D CB 2.003 42.824 40.800 0.034 0.000 1.317 194 D HN 0.450 nan 8.370 nan 0.000 0.577 195 V N 4.650 124.752 119.914 0.313 0.000 2.267 195 V HA 0.233 4.353 4.120 0.000 0.000 0.254 195 V C -0.695 175.465 176.094 0.110 0.000 1.144 195 V CA -0.303 62.097 62.300 0.168 0.000 0.992 195 V CB -0.463 31.413 31.823 0.088 0.000 1.199 195 V HN 0.288 nan 8.190 nan 0.000 0.493 196 L N 4.775 126.034 121.223 0.061 0.000 2.371 196 L HA 0.400 4.740 4.340 0.000 0.000 0.272 196 L C 0.983 177.870 176.870 0.029 0.000 1.124 196 L CA 0.346 55.208 54.840 0.037 0.000 0.816 196 L CB 0.525 42.596 42.059 0.020 0.000 1.129 196 L HN 0.479 nan 8.230 nan 0.000 0.448 197 T N 2.238 116.808 114.554 0.028 0.000 2.930 197 T HA -0.019 4.331 4.350 0.000 0.000 0.306 197 T C 1.510 176.224 174.700 0.023 0.000 1.045 197 T CA -0.126 61.989 62.100 0.025 0.000 1.134 197 T CB 0.421 69.302 68.868 0.022 0.000 0.961 197 T HN 0.612 nan 8.240 nan 0.000 0.545 198 N N 2.405 121.118 118.700 0.022 0.000 2.122 198 N HA -0.181 4.559 4.740 0.000 0.000 0.199 198 N C 0.567 176.089 175.510 0.019 0.000 1.007 198 N CA 1.790 54.853 53.050 0.022 0.000 0.892 198 N CB -0.055 38.443 38.487 0.018 0.000 1.050 198 N HN 0.702 nan 8.380 nan 0.000 0.468 199 Q N -0.745 119.064 119.800 0.016 0.000 2.215 199 Q HA 0.293 4.634 4.340 0.000 0.000 0.256 199 Q C -0.614 175.393 176.000 0.012 0.000 0.972 199 Q CA -0.636 55.175 55.803 0.013 0.000 0.889 199 Q CB 0.745 29.489 28.738 0.010 0.000 1.281 199 Q HN 0.194 nan 8.270 nan 0.000 0.456 200 N N 1.177 119.883 118.700 0.010 0.000 3.193 200 N HA 0.117 4.857 4.740 0.000 0.000 0.312 200 N C -0.835 174.679 175.510 0.007 0.000 1.261 200 N CA -0.080 52.975 53.050 0.008 0.000 1.208 200 N CB 0.260 38.751 38.487 0.007 0.000 1.471 200 N HN 0.285 nan 8.380 nan 0.000 0.548 201 I N 1.357 121.933 120.570 0.010 0.000 2.392 201 I HA 0.160 4.331 4.170 0.000 0.000 0.295 201 I C 0.676 176.802 176.117 0.015 0.000 0.985 201 I CA -0.589 60.717 61.300 0.010 0.000 1.221 201 I CB 1.492 39.501 38.000 0.014 0.000 1.366 201 I HN 0.211 nan 8.210 nan 0.000 0.467 202 A N 6.559 129.385 122.820 0.010 0.000 3.017 202 A HA 0.092 4.412 4.320 0.000 0.000 0.283 202 A C 1.349 178.961 177.584 0.047 0.000 1.892 202 A CA 0.091 52.138 52.037 0.017 0.000 1.469 202 A CB -0.532 18.461 19.000 -0.012 0.000 0.999 202 A HN 0.679 nan 8.150 nan 0.000 0.605 203 V N 1.453 121.411 119.914 0.074 0.000 2.324 203 V HA -0.131 3.989 4.120 0.000 0.000 0.250 203 V C 0.961 177.166 176.094 0.184 0.000 1.060 203 V CA 2.422 64.783 62.300 0.101 0.000 1.042 203 V CB -0.455 31.418 31.823 0.083 0.000 0.650 203 V HN 0.972 nan 8.190 nan 0.000 0.450 204 W N -1.806 119.487 121.300 -0.012 0.000 3.039 204 W HA 0.559 5.219 4.660 0.000 0.000 0.354 204 W C -0.898 175.605 176.519 -0.025 0.000 1.206 204 W CA 0.175 57.516 57.345 -0.006 0.000 1.134 204 W CB 1.549 31.017 29.460 0.014 0.000 1.493 204 W HN -0.105 nan 8.180 nan 0.000 0.591 205 T N 0.027 114.105 114.554 -0.794 0.000 3.033 205 T HA 0.135 4.485 4.350 0.000 0.000 0.362 205 T C 0.643 174.224 174.700 -1.864 0.000 1.723 205 T CA 0.169 61.577 62.100 -1.153 0.000 1.110 205 T CB 0.550 69.108 68.868 -0.518 0.000 1.515 205 T HN 1.306 nan 8.240 nan 0.000 0.484 206 S N 2.632 117.334 115.700 -1.664 0.000 2.368 206 S HA 0.163 4.633 4.470 0.000 0.000 0.226 206 S C 1.870 175.996 174.600 -0.790 0.000 1.044 206 S CA 2.496 59.871 58.200 -1.375 0.000 1.062 206 S CB -1.006 61.292 63.200 -1.504 0.000 0.931 206 S HN 2.431 nan 8.310 nan 0.000 0.440 207 G N 1.119 109.598 108.800 -0.535 0.000 2.905 207 G HA2 -0.030 3.930 3.960 0.000 0.000 0.196 207 G HA3 -0.030 3.930 3.960 0.000 0.000 0.196 207 G C -0.349 174.436 174.900 -0.190 0.000 1.044 207 G CA 0.096 45.011 45.100 -0.308 0.000 0.778 207 G HN 1.147 nan 8.290 nan 0.000 0.474 208 N N -0.022 118.563 118.700 -0.192 0.000 2.504 208 N HA 0.689 5.429 4.740 0.000 0.000 0.268 208 N C -0.703 174.726 175.510 -0.135 0.000 1.184 208 N CA 0.218 53.201 53.050 -0.111 0.000 0.875 208 N CB 1.526 39.996 38.487 -0.029 0.000 1.630 208 N HN 1.186 nan 8.380 nan 0.000 0.486 209 S N -0.668 114.979 115.700 -0.088 0.000 2.578 209 S HA 0.708 5.178 4.470 0.000 0.000 0.272 209 S C -0.640 173.947 174.600 -0.022 0.000 1.145 209 S CA -0.922 57.229 58.200 -0.082 0.000 0.835 209 S CB 2.544 65.674 63.200 -0.117 0.000 1.104 209 S HN 0.792 nan 8.310 nan 0.000 0.458 210 R N 0.447 120.969 120.500 0.037 0.000 3.006 210 R HA 0.735 5.075 4.340 0.000 0.000 0.150 210 R C -0.063 176.302 176.300 0.109 0.000 1.285 210 R CA -0.200 55.953 56.100 0.088 0.000 0.813 210 R CB 0.199 30.575 30.300 0.127 0.000 1.582 210 R HN 0.852 nan 8.270 nan 0.000 0.441 211 S N 0.282 116.069 115.700 0.145 0.000 2.645 211 S HA 0.474 4.944 4.470 0.000 0.000 0.266 211 S C -0.417 174.269 174.600 0.143 0.000 1.258 211 S CA -0.581 57.686 58.200 0.113 0.000 0.990 211 S CB 1.208 64.452 63.200 0.074 0.000 0.967 211 S HN 0.617 nan 8.310 nan 0.000 0.556 212 A N 0.531 123.393 122.820 0.069 0.000 2.524 212 A HA 0.560 4.880 4.320 0.000 0.000 0.250 212 A C 0.772 178.408 177.584 0.087 0.000 1.078 212 A CA 0.446 52.519 52.037 0.060 0.000 0.761 212 A CB -1.008 18.006 19.000 0.022 0.000 1.012 212 A HN 1.315 nan 8.150 nan 0.000 0.500 213 G N 2.269 111.149 108.800 0.133 0.000 2.342 213 G HA2 0.510 4.470 3.960 0.000 0.000 0.297 213 G HA3 0.510 4.470 3.960 0.000 0.000 0.297 213 G C -1.111 173.784 174.900 -0.008 0.000 1.313 213 G CA -1.056 44.066 45.100 0.037 0.000 0.830 213 G HN 0.716 nan 8.290 nan 0.000 0.506 214 R N -0.848 119.543 120.500 -0.181 0.000 2.549 214 R HA 0.690 5.030 4.340 0.000 0.000 0.267 214 R C -1.234 174.822 176.300 -0.406 0.000 1.045 214 R CA -0.358 55.457 56.100 -0.476 0.000 1.115 214 R CB 0.860 30.763 30.300 -0.661 0.000 1.121 214 R HN 0.609 nan 8.270 nan 0.000 0.543 215 Y N -1.439 118.581 120.300 -0.467 0.000 2.655 215 Y HA 0.520 5.071 4.550 0.000 0.000 0.336 215 Y C -0.556 175.283 175.900 -0.102 0.000 1.154 215 Y CA -0.886 57.089 58.100 -0.209 0.000 1.055 215 Y CB 2.539 40.981 38.460 -0.030 0.000 1.295 215 Y HN 0.275 nan 8.280 nan 0.000 0.465 216 V N 1.804 121.837 119.914 0.199 0.000 3.159 216 V HA 0.555 4.675 4.120 0.000 0.000 0.308 216 V C -1.892 174.461 176.094 0.432 0.000 1.190 216 V CA -0.989 61.433 62.300 0.203 0.000 1.037 216 V CB 2.506 34.260 31.823 -0.115 0.000 1.060 216 V HN 0.641 nan 8.190 nan 0.000 0.437 217 F N 3.792 123.840 119.950 0.163 0.000 2.546 217 F HA 0.867 5.394 4.527 0.000 0.000 0.320 217 F C -1.455 174.468 175.800 0.205 0.000 1.076 217 F CA -0.637 57.487 58.000 0.208 0.000 0.928 217 F CB 2.131 41.228 39.000 0.161 0.000 1.189 217 F HN 0.345 nan 8.300 nan 0.000 0.465 218 V N 6.279 126.585 119.914 0.653 0.000 2.623 218 V HA 0.291 4.411 4.120 0.000 0.000 0.304 218 V C -0.782 175.604 176.094 0.487 0.000 1.054 218 V CA -0.810 61.777 62.300 0.478 0.000 0.882 218 V CB 1.866 33.868 31.823 0.299 0.000 1.002 218 V HN 0.798 nan 8.190 nan 0.000 0.424 219 L N 4.704 126.185 121.223 0.429 0.000 2.349 219 L HA 0.557 4.897 4.340 0.000 0.000 0.275 219 L C 0.045 177.107 176.870 0.320 0.000 1.115 219 L CA 0.613 55.666 54.840 0.355 0.000 0.820 219 L CB 1.046 43.286 42.059 0.302 0.000 1.135 219 L HN 0.732 nan 8.230 nan 0.000 0.445 220 Q N 4.364 124.312 119.800 0.247 0.000 2.385 220 Q HA 0.440 4.780 4.340 0.000 0.000 0.262 220 Q C -1.910 174.178 176.000 0.148 0.000 1.050 220 Q CA -1.601 54.323 55.803 0.202 0.000 0.903 220 Q CB 1.500 30.312 28.738 0.124 0.000 1.325 220 Q HN 0.478 nan 8.270 nan 0.000 0.485 221 P HA -0.075 nan 4.420 nan 0.000 0.229 221 P C -0.640 176.737 177.300 0.128 0.000 1.160 221 P CA 0.863 63.991 63.100 0.047 0.000 0.777 221 P CB 0.161 31.836 31.700 -0.041 0.000 0.814 222 D N 0.186 120.611 120.400 0.041 0.000 2.841 222 D HA 0.028 4.669 4.640 0.000 0.000 0.244 222 D C 0.070 176.359 176.300 -0.019 0.000 1.228 222 D CA -0.283 53.734 54.000 0.028 0.000 0.872 222 D CB -0.678 40.090 40.800 -0.052 0.000 1.082 222 D HN 0.019 nan 8.370 nan 0.000 0.457 223 R N -0.093 120.326 120.500 -0.135 0.000 3.387 223 R HA -0.187 4.153 4.340 0.000 0.000 0.254 223 R C -0.580 175.554 176.300 -0.277 0.000 1.006 223 R CA 0.546 56.340 56.100 -0.510 0.000 0.677 223 R CB -1.572 28.492 30.300 -0.394 0.000 1.063 223 R HN 0.417 nan 8.270 nan 0.000 0.453 224 N N -0.177 118.418 118.700 -0.175 0.000 2.240 224 N HA 0.457 5.197 4.740 0.000 0.000 0.302 224 N C -0.872 174.543 175.510 -0.158 0.000 1.106 224 N CA -0.711 52.242 53.050 -0.161 0.000 0.778 224 N CB 1.454 39.880 38.487 -0.102 0.000 1.431 224 N HN -0.046 nan 8.380 nan 0.000 0.479 225 L N 1.786 122.811 121.223 -0.329 0.000 2.322 225 L HA 0.698 5.038 4.340 0.000 0.000 0.281 225 L C -0.427 176.201 176.870 -0.403 0.000 1.014 225 L CA -0.546 54.092 54.840 -0.337 0.000 0.815 225 L CB 1.708 43.490 42.059 -0.461 0.000 1.247 225 L HN 0.549 nan 8.230 nan 0.000 0.421 226 A N 4.545 127.211 122.820 -0.256 0.000 2.393 226 A HA 0.686 5.006 4.320 0.000 0.000 0.306 226 A C -0.946 176.550 177.584 -0.146 0.000 1.050 226 A CA -0.531 51.345 52.037 -0.268 0.000 0.724 226 A CB 1.671 20.455 19.000 -0.359 0.000 1.248 226 A HN 0.746 nan 8.150 nan 0.000 0.424 227 I N 0.736 121.224 120.570 -0.136 0.000 2.336 227 I HA 0.713 4.883 4.170 0.000 0.000 0.292 227 I C -1.709 174.483 176.117 0.126 0.000 0.991 227 I CA -0.585 60.778 61.300 0.105 0.000 1.227 227 I CB 0.731 38.827 38.000 0.159 0.000 1.366 227 I HN 0.619 nan 8.210 nan 0.000 0.466 228 Y N 5.544 125.934 120.300 0.149 0.000 2.364 228 Y HA 0.784 5.334 4.550 0.000 0.000 0.340 228 Y C 0.645 176.523 175.900 -0.037 0.000 0.975 228 Y CA -0.591 57.545 58.100 0.060 0.000 1.089 228 Y CB 2.144 40.639 38.460 0.058 0.000 1.192 228 Y HN 0.784 nan 8.280 nan 0.000 0.454 229 G N 0.454 109.169 108.800 -0.141 0.000 2.866 229 G HA2 0.522 4.482 3.960 0.000 0.000 0.289 229 G HA3 0.522 4.482 3.960 0.000 0.000 0.289 229 G C 0.124 174.705 174.900 -0.531 0.000 1.396 229 G CA -0.338 44.373 45.100 -0.649 0.000 0.848 229 G HN 0.964 nan 8.290 nan 0.000 0.515 230 G N -0.497 107.981 108.800 -0.536 0.000 2.477 230 G HA2 0.328 4.288 3.960 0.000 0.000 0.740 230 G HA3 0.328 4.288 3.960 0.000 0.000 0.740 230 G C 0.445 175.202 174.900 -0.240 0.000 1.399 230 G CA 1.082 45.986 45.100 -0.325 0.000 0.902 230 G HN 2.136 nan 8.290 nan 0.000 0.507 231 A N -2.828 119.967 122.820 -0.042 0.000 2.515 231 A HA 0.752 5.072 4.320 0.000 0.000 0.298 231 A C 0.230 177.849 177.584 0.059 0.000 1.059 231 A CA 0.114 52.208 52.037 0.094 0.000 0.698 231 A CB 1.941 21.024 19.000 0.138 0.000 1.289 231 A HN 1.482 nan 8.150 nan 0.000 0.404 232 L N -0.326 120.934 121.223 0.061 0.000 2.803 232 L HA 0.527 4.867 4.340 0.000 0.000 0.246 232 L C -0.226 176.784 176.870 0.233 0.000 1.100 232 L CA 0.727 55.646 54.840 0.130 0.000 0.919 232 L CB 0.182 42.335 42.059 0.158 0.000 1.285 232 L HN 0.841 nan 8.230 nan 0.000 0.522 233 W N -1.735 119.517 121.300 -0.081 0.000 2.937 233 W HA 0.466 5.126 4.660 0.000 0.000 0.360 233 W C -1.546 174.914 176.519 -0.098 0.000 1.215 233 W CA -0.132 57.178 57.345 -0.058 0.000 1.183 233 W CB 0.485 29.929 29.460 -0.026 0.000 1.458 233 W HN -0.111 nan 8.180 nan 0.000 0.574 234 T N 0.870 114.858 114.554 -0.944 0.000 2.821 234 T HA 0.558 4.908 4.350 0.000 0.000 0.306 234 T C -0.268 173.350 174.700 -1.803 0.000 1.313 234 T CA 0.156 61.646 62.100 -1.017 0.000 1.012 234 T CB 0.719 69.299 68.868 -0.480 0.000 1.298 234 T HN 0.853 nan 8.240 nan 0.000 0.502 235 T N 0.000 113.747 114.554 -1.345 0.000 3.816 235 T HA 0.000 4.350 4.350 0.000 0.000 0.228 235 T CA 0.000 61.546 62.100 -0.923 0.000 1.349 235 T CB 0.000 68.236 68.868 -1.054 0.000 0.612 235 T HN 0.000 nan 8.240 nan 0.000 0.658