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 2otj_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.200 176.300 -0.166 0.000 1.140 1 M CA 0.000 55.168 55.300 -0.220 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.163 0.000 1.302 2 H N 1.751 120.830 119.070 0.016 0.000 2.567 2 H HA 0.857 5.413 4.556 -0.000 0.000 0.345 2 H C -0.077 175.292 175.328 0.068 0.000 1.169 2 H CA -0.580 55.519 56.048 0.085 0.000 1.227 2 H CB 1.937 31.815 29.762 0.193 0.000 1.607 2 H HN 0.731 nan 8.280 nan 0.000 0.534 3 A N 3.033 126.000 122.820 0.246 0.000 2.267 3 A HA 0.354 4.674 4.320 -0.000 0.000 0.315 3 A C -0.711 176.966 177.584 0.155 0.000 1.297 3 A CA -0.571 51.547 52.037 0.136 0.000 0.865 3 A CB 0.088 19.133 19.000 0.074 0.000 1.165 3 A HN 0.535 nan 8.150 nan 0.000 0.513 4 L N 3.057 124.358 121.223 0.129 0.000 2.312 4 L HA 0.549 4.889 4.340 -0.000 0.000 0.281 4 L C -0.841 176.083 176.870 0.090 0.000 1.070 4 L CA -0.556 54.358 54.840 0.123 0.000 0.805 4 L CB 1.664 43.770 42.059 0.078 0.000 1.174 4 L HN 0.445 nan 8.230 nan 0.000 0.434 5 V N 3.424 123.394 119.914 0.092 0.000 2.524 5 V HA 0.208 4.328 4.120 -0.000 0.000 0.297 5 V C -0.201 175.942 176.094 0.082 0.000 1.035 5 V CA -0.711 61.633 62.300 0.074 0.000 0.867 5 V CB 1.636 33.481 31.823 0.038 0.000 1.004 5 V HN 0.746 nan 8.190 nan 0.000 0.426 6 Q N 3.475 123.329 119.800 0.089 0.000 2.297 6 Q HA 0.403 4.743 4.340 -0.000 0.000 0.267 6 Q C -0.023 176.026 176.000 0.081 0.000 1.006 6 Q CA 0.103 55.958 55.803 0.086 0.000 0.896 6 Q CB 0.899 29.679 28.738 0.069 0.000 1.186 6 Q HN 0.812 nan 8.270 nan 0.000 0.392 7 L N 3.062 124.331 121.223 0.077 0.000 2.749 7 L HA 0.339 4.679 4.340 -0.000 0.000 0.242 7 L C 0.255 177.170 176.870 0.075 0.000 1.103 7 L CA 0.034 54.902 54.840 0.047 0.000 0.906 7 L CB 0.475 42.498 42.059 -0.061 0.000 1.228 7 L HN 0.539 nan 8.230 nan 0.000 0.517 8 R N 0.095 120.668 120.500 0.121 0.000 2.562 8 R HA 0.492 4.832 4.340 -0.000 0.000 0.298 8 R C 0.196 176.571 176.300 0.125 0.000 0.961 8 R CA -0.489 55.708 56.100 0.161 0.000 0.881 8 R CB 1.888 32.363 30.300 0.292 0.000 1.159 8 R HN -0.031 nan 8.270 nan 0.000 0.450 9 G N 0.689 109.537 108.800 0.079 0.000 2.712 9 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.258 9 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.258 9 G C 0.643 175.521 174.900 -0.036 0.000 1.241 9 G CA -0.210 44.898 45.100 0.014 0.000 0.923 9 G HN 0.856 nan 8.290 nan 0.000 0.548 10 E N -1.666 118.491 120.200 -0.072 0.000 2.318 10 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 10 E C 0.630 177.175 176.600 -0.091 0.000 0.998 10 E CA -0.151 56.184 56.400 -0.110 0.000 0.859 10 E CB -0.062 29.573 29.700 -0.107 0.000 0.812 10 E HN 0.138 nan 8.360 nan 0.000 0.492 11 V N 3.242 123.124 119.914 -0.053 0.000 2.599 11 V HA -0.085 4.035 4.120 -0.000 0.000 0.300 11 V C 0.332 176.416 176.094 -0.016 0.000 1.034 11 V CA 0.271 62.551 62.300 -0.034 0.000 1.115 11 V CB 0.130 31.942 31.823 -0.018 0.000 0.934 11 V HN 0.452 nan 8.190 nan 0.000 0.485 12 N N 0.978 119.668 118.700 -0.017 0.000 2.863 12 N HA -0.214 4.526 4.740 -0.000 0.000 0.245 12 N C -0.084 175.441 175.510 0.026 0.000 1.001 12 N CA 1.335 54.391 53.050 0.010 0.000 0.901 12 N CB -0.814 37.699 38.487 0.042 0.000 1.124 12 N HN 0.802 nan 8.380 nan 0.000 0.582 13 M N 1.573 121.137 119.600 -0.060 0.000 2.180 13 M HA 0.096 4.576 4.480 -0.000 0.000 0.358 13 M C 0.539 176.798 176.300 -0.069 0.000 1.233 13 M CA -0.185 55.006 55.300 -0.183 0.000 1.114 13 M CB 0.539 32.891 32.600 -0.413 0.000 1.594 13 M HN 0.062 nan 8.290 nan 0.000 0.467 14 H N 2.965 121.927 119.070 -0.180 0.000 3.038 14 H HA -0.056 4.500 4.556 -0.000 0.000 0.338 14 H C 0.819 176.070 175.328 -0.128 0.000 1.041 14 H CA 0.446 56.431 56.048 -0.106 0.000 1.394 14 H CB 0.762 30.489 29.762 -0.058 0.000 1.357 14 H HN 0.787 nan 8.280 nan 0.000 0.600 15 T N 1.829 116.375 114.554 -0.014 0.000 2.737 15 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 15 T C 1.588 176.274 174.700 -0.024 0.000 1.038 15 T CA 1.528 63.606 62.100 -0.037 0.000 1.144 15 T CB -0.222 68.619 68.868 -0.046 0.000 0.866 15 T HN 0.735 nan 8.240 nan 0.000 0.434 16 D N 1.281 121.686 120.400 0.007 0.000 2.218 16 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 16 D C 1.908 178.195 176.300 -0.022 0.000 0.976 16 D CA 0.800 54.799 54.000 -0.001 0.000 0.853 16 D CB -0.645 40.166 40.800 0.019 0.000 0.939 16 D HN 0.413 nan 8.370 nan 0.000 0.481 17 I N -0.056 120.497 120.570 -0.027 0.000 2.277 17 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 17 I C 2.799 178.842 176.117 -0.122 0.000 1.094 17 I CA 0.741 61.994 61.300 -0.079 0.000 1.393 17 I CB -0.371 37.548 38.000 -0.135 0.000 1.078 17 I HN 0.035 nan 8.210 nan 0.000 0.417 18 Q N 0.950 120.666 119.800 -0.141 0.000 2.124 18 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 18 Q C 1.571 177.517 176.000 -0.091 0.000 0.977 18 Q CA 1.818 57.538 55.803 -0.138 0.000 0.850 18 Q CB 0.103 28.764 28.738 -0.127 0.000 0.901 18 Q HN 0.411 nan 8.270 nan 0.000 0.429 19 D N -0.684 119.677 120.400 -0.067 0.000 2.178 19 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 19 D C 1.655 177.918 176.300 -0.063 0.000 0.974 19 D CA 1.373 55.344 54.000 -0.048 0.000 0.841 19 D CB -0.157 40.622 40.800 -0.035 0.000 0.953 19 D HN 0.249 nan 8.370 nan 0.000 0.478 20 T N 0.725 115.235 114.554 -0.074 0.000 2.812 20 T HA -0.000 4.350 4.350 -0.000 0.000 0.264 20 T C 2.142 176.782 174.700 -0.100 0.000 1.042 20 T CA 0.314 62.362 62.100 -0.086 0.000 1.140 20 T CB -0.102 68.718 68.868 -0.079 0.000 0.870 20 T HN 0.132 nan 8.240 nan 0.000 0.445 21 L N 0.780 121.941 121.223 -0.102 0.000 2.083 21 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 21 L C 2.616 179.378 176.870 -0.180 0.000 1.083 21 L CA 1.474 56.245 54.840 -0.115 0.000 0.752 21 L CB -0.481 41.513 42.059 -0.108 0.000 0.899 21 L HN 0.390 nan 8.230 nan 0.000 0.433 22 E N -0.551 119.540 120.200 -0.181 0.000 2.216 22 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 22 E C 2.217 178.730 176.600 -0.147 0.000 0.988 22 E CA 0.800 57.041 56.400 -0.265 0.000 0.834 22 E CB 0.029 29.705 29.700 -0.041 0.000 0.772 22 E HN 0.513 nan 8.360 nan 0.000 0.479 23 M N 0.263 119.807 119.600 -0.093 0.000 2.419 23 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 23 M C 1.502 177.757 176.300 -0.075 0.000 1.082 23 M CA 0.893 56.154 55.300 -0.066 0.000 1.119 23 M CB 0.208 32.759 32.600 -0.083 0.000 1.398 23 M HN 0.069 nan 8.290 nan 0.000 0.453 24 L N 0.590 121.756 121.223 -0.096 0.000 2.653 24 L HA 0.087 4.427 4.340 -0.000 0.000 0.232 24 L C 0.160 177.006 176.870 -0.040 0.000 1.169 24 L CA -0.197 54.613 54.840 -0.051 0.000 0.951 24 L CB -0.544 41.486 42.059 -0.048 0.000 1.181 24 L HN 0.410 nan 8.230 nan 0.000 0.460 25 N N 1.046 119.696 118.700 -0.083 0.000 2.741 25 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 25 N C -0.032 175.399 175.510 -0.131 0.000 1.112 25 N CA 1.213 54.226 53.050 -0.062 0.000 0.750 25 N CB -1.177 37.340 38.487 0.049 0.000 1.119 25 N HN 0.548 nan 8.380 nan 0.000 0.561 26 I N -1.823 118.584 120.570 -0.272 0.000 2.406 26 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 26 I C 0.330 176.252 176.117 -0.325 0.000 0.999 26 I CA -0.570 60.656 61.300 -0.124 0.000 1.124 26 I CB 1.234 39.234 38.000 -0.001 0.000 1.289 26 I HN -0.047 nan 8.210 nan 0.000 0.441 27 H N 4.662 123.839 119.070 0.178 0.000 3.170 27 H HA 0.420 4.976 4.556 -0.000 0.000 0.264 27 H C -0.506 174.854 175.328 0.053 0.000 1.113 27 H CA -0.218 55.915 56.048 0.142 0.000 1.194 27 H CB 0.429 30.333 29.762 0.237 0.000 1.553 27 H HN 0.599 nan 8.280 nan 0.000 0.538 28 H N -0.625 118.311 119.070 -0.223 0.000 2.894 28 H HA 0.327 4.883 4.556 -0.000 0.000 0.368 28 H C -0.559 174.602 175.328 -0.279 0.000 1.181 28 H CA -1.263 54.555 56.048 -0.383 0.000 1.146 28 H CB 2.517 31.796 29.762 -0.805 0.000 1.839 28 H HN -0.138 nan 8.280 nan 0.000 0.557 29 V N 2.290 122.179 119.914 -0.042 0.000 2.715 29 V HA -0.111 4.009 4.120 -0.000 0.000 0.299 29 V C 0.535 176.663 176.094 0.056 0.000 1.054 29 V CA 0.353 62.663 62.300 0.017 0.000 1.077 29 V CB 0.508 32.347 31.823 0.027 0.000 0.972 29 V HN 0.926 nan 8.190 nan 0.000 0.484 30 N N 0.960 119.724 118.700 0.107 0.000 2.965 30 N HA -0.179 4.561 4.740 -0.000 0.000 0.232 30 N C 0.202 175.853 175.510 0.234 0.000 0.913 30 N CA 1.147 54.286 53.050 0.149 0.000 0.981 30 N CB -1.434 37.130 38.487 0.130 0.000 1.077 30 N HN 0.896 nan 8.380 nan 0.000 0.589 31 H N -0.346 118.758 119.070 0.058 0.000 2.652 31 H HA 0.392 4.948 4.556 -0.000 0.000 0.349 31 H C 0.221 175.567 175.328 0.031 0.000 1.099 31 H CA 0.085 56.156 56.048 0.038 0.000 1.417 31 H CB 1.336 31.128 29.762 0.049 0.000 1.457 31 H HN 0.292 nan 8.280 nan 0.000 0.568 32 C N 3.091 122.443 119.300 0.087 0.000 2.614 32 C HA 0.588 5.048 4.460 -0.000 0.000 0.320 32 C C 0.008 175.015 174.990 0.028 0.000 1.200 32 C CA -0.079 58.971 59.018 0.052 0.000 1.700 32 C CB 1.569 29.325 27.740 0.027 0.000 2.275 32 C HN 0.836 nan 8.230 nan 0.000 0.492 33 T N 3.869 118.447 114.554 0.040 0.000 2.900 33 T HA 0.585 4.935 4.350 -0.000 0.000 0.303 33 T C -1.559 173.166 174.700 0.041 0.000 1.142 33 T CA -0.412 61.709 62.100 0.034 0.000 1.007 33 T CB 1.002 69.898 68.868 0.047 0.000 1.156 33 T HN 0.673 nan 8.240 nan 0.000 0.490 34 L N 3.750 124.987 121.223 0.024 0.000 2.280 34 L HA 0.739 5.079 4.340 -0.000 0.000 0.287 34 L C -0.131 176.735 176.870 -0.007 0.000 1.023 34 L CA -1.093 53.753 54.840 0.010 0.000 0.819 34 L CB 1.497 43.541 42.059 -0.024 0.000 1.212 34 L HN 0.414 nan 8.230 nan 0.000 0.420 35 V N 3.584 123.501 119.914 0.005 0.000 2.495 35 V HA 0.654 4.774 4.120 -0.000 0.000 0.298 35 V C -2.541 173.430 176.094 -0.206 0.000 1.031 35 V CA -2.184 60.067 62.300 -0.080 0.000 0.871 35 V CB 2.135 34.057 31.823 0.165 0.000 0.988 35 V HN 0.455 nan 8.190 nan 0.000 0.432 36 P HA 0.236 nan 4.420 nan 0.000 0.269 36 P C -0.748 176.387 177.300 -0.275 0.000 1.215 36 P CA 0.040 62.916 63.100 -0.373 0.000 0.780 36 P CB 0.345 31.761 31.700 -0.472 0.000 0.898 37 E N 0.984 121.070 120.200 -0.190 0.000 2.026 37 E HA 0.185 4.535 4.350 -0.000 0.000 0.253 37 E C -0.387 176.188 176.600 -0.042 0.000 1.056 37 E CA -0.117 56.221 56.400 -0.104 0.000 0.927 37 E CB -0.021 29.578 29.700 -0.168 0.000 1.172 37 E HN 0.389 nan 8.360 nan 0.000 0.445 38 T N 0.583 115.149 114.554 0.020 0.000 2.949 38 T HA 0.097 4.447 4.350 -0.000 0.000 0.287 38 T C 0.743 175.497 174.700 0.091 0.000 1.034 38 T CA -0.841 61.293 62.100 0.057 0.000 1.018 38 T CB 1.540 70.466 68.868 0.097 0.000 1.135 38 T HN 0.159 nan 8.240 nan 0.000 0.532 39 D N 1.072 121.512 120.400 0.067 0.000 2.104 39 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 39 D C 2.214 178.549 176.300 0.059 0.000 0.994 39 D CA 1.562 55.594 54.000 0.054 0.000 0.830 39 D CB -0.408 40.414 40.800 0.037 0.000 0.959 39 D HN 0.586 nan 8.370 nan 0.000 0.452 40 A N 0.113 122.976 122.820 0.072 0.000 1.858 40 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 40 A C 2.142 179.736 177.584 0.016 0.000 1.190 40 A CA 1.228 53.285 52.037 0.034 0.000 0.617 40 A CB -1.257 17.765 19.000 0.036 0.000 0.827 40 A HN 0.255 nan 8.150 nan 0.000 0.443 41 Y N -0.291 119.999 120.300 -0.016 0.000 2.403 41 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 41 Y C 2.632 178.512 175.900 -0.032 0.000 1.143 41 Y CA 1.589 59.675 58.100 -0.024 0.000 1.257 41 Y CB -0.182 38.268 38.460 -0.018 0.000 0.984 41 Y HN 0.247 nan 8.280 nan 0.000 0.550 42 R N -0.828 119.741 120.500 0.115 0.000 2.073 42 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 42 R C 2.594 178.891 176.300 -0.005 0.000 1.120 42 R CA 1.068 57.203 56.100 0.058 0.000 0.967 42 R CB -0.743 29.597 30.300 0.067 0.000 0.862 42 R HN 0.411 nan 8.270 nan 0.000 0.436 43 G N 0.706 109.499 108.800 -0.011 0.000 2.418 43 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 43 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 43 G C 1.428 176.289 174.900 -0.065 0.000 1.158 43 G CA 0.656 45.736 45.100 -0.033 0.000 0.771 43 G HN 0.157 nan 8.290 nan 0.000 0.545 44 M N 0.726 120.271 119.600 -0.093 0.000 2.086 44 M HA -0.069 4.411 4.480 -0.000 0.000 0.261 44 M C 2.830 179.054 176.300 -0.126 0.000 1.067 44 M CA 1.666 56.892 55.300 -0.123 0.000 1.116 44 M CB -0.658 31.824 32.600 -0.198 0.000 1.348 44 M HN 0.228 nan 8.290 nan 0.000 0.407 45 V N -1.807 118.015 119.914 -0.153 0.000 2.759 45 V HA -0.029 4.091 4.120 -0.000 0.000 0.256 45 V C 2.271 178.173 176.094 -0.321 0.000 1.080 45 V CA 1.557 63.680 62.300 -0.294 0.000 1.101 45 V CB -1.596 29.949 31.823 -0.463 0.000 0.698 45 V HN 0.370 nan 8.190 nan 0.000 0.477 46 A N 0.244 122.956 122.820 -0.180 0.000 2.016 46 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 46 A C 2.362 179.915 177.584 -0.052 0.000 1.162 46 A CA 1.507 53.486 52.037 -0.097 0.000 0.662 46 A CB -0.408 18.567 19.000 -0.042 0.000 0.812 46 A HN 0.577 nan 8.150 nan 0.000 0.450 47 K N -0.247 120.122 120.400 -0.051 0.000 2.103 47 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 47 K C 1.361 177.976 176.600 0.025 0.000 1.052 47 K CA 1.323 57.599 56.287 -0.019 0.000 0.945 47 K CB -0.054 32.428 32.500 -0.030 0.000 0.722 47 K HN 0.215 nan 8.250 nan 0.000 0.443 48 V N 2.315 122.233 119.914 0.007 0.000 3.306 48 V HA -0.156 3.964 4.120 -0.000 0.000 0.264 48 V C 1.928 178.091 176.094 0.114 0.000 1.149 48 V CA 0.831 63.185 62.300 0.090 0.000 1.143 48 V CB -0.643 31.189 31.823 0.015 0.000 0.767 48 V HN 0.484 nan 8.190 nan 0.000 0.476 49 N N 1.656 120.372 118.700 0.027 0.000 2.200 49 N HA -0.291 4.449 4.740 -0.000 0.000 0.199 49 N C 1.227 176.758 175.510 0.035 0.000 0.987 49 N CA 2.389 55.481 53.050 0.070 0.000 0.908 49 N CB -0.068 38.454 38.487 0.058 0.000 1.035 49 N HN 0.556 nan 8.380 nan 0.000 0.481 50 D N -1.512 118.821 120.400 -0.112 0.000 2.349 50 D HA -0.016 4.624 4.640 -0.000 0.000 0.215 50 D C 0.357 176.276 176.300 -0.636 0.000 1.016 50 D CA 0.368 54.121 54.000 -0.412 0.000 0.870 50 D CB -0.096 40.327 40.800 -0.629 0.000 0.917 50 D HN 0.383 nan 8.370 nan 0.000 0.524 51 F N 0.424 120.372 119.950 -0.004 0.000 2.698 51 F HA 0.262 4.789 4.527 -0.000 0.000 0.304 51 F C 0.321 176.127 175.800 0.009 0.000 1.108 51 F CA -0.405 57.590 58.000 -0.008 0.000 1.263 51 F CB 0.964 39.953 39.000 -0.018 0.000 1.013 51 F HN -0.304 nan 8.300 nan 0.000 0.532 52 V N -0.076 119.926 119.914 0.145 0.000 3.182 52 V HA 0.898 5.018 4.120 -0.000 0.000 0.308 52 V C -1.424 174.777 176.094 0.179 0.000 1.240 52 V CA -0.986 61.408 62.300 0.156 0.000 1.063 52 V CB 2.284 34.207 31.823 0.166 0.000 1.076 52 V HN -0.032 nan 8.190 nan 0.000 0.446 53 A N 2.838 125.765 122.820 0.179 0.000 2.375 53 A HA 0.912 5.232 4.320 -0.000 0.000 0.295 53 A C -1.184 176.495 177.584 0.157 0.000 1.066 53 A CA -0.356 51.755 52.037 0.123 0.000 0.722 53 A CB 0.959 19.910 19.000 -0.082 0.000 1.206 53 A HN 1.487 nan 8.150 nan 0.000 0.435 54 F N 0.584 120.535 119.950 0.002 0.000 2.643 54 F HA 0.976 5.503 4.527 0.000 0.000 0.314 54 F C 0.127 175.881 175.800 -0.076 0.000 1.096 54 F CA -0.379 57.584 58.000 -0.061 0.000 0.953 54 F CB 1.472 40.424 39.000 -0.080 0.000 1.345 54 F HN 1.270 nan 8.300 nan 0.000 0.468 55 G N 0.440 109.217 108.800 -0.038 0.000 2.316 55 G HA2 0.302 4.262 3.960 -0.000 0.000 0.296 55 G HA3 0.302 4.262 3.960 -0.000 0.000 0.296 55 G C -2.391 172.656 174.900 0.244 0.000 1.399 55 G CA -1.047 44.015 45.100 -0.062 0.000 0.833 55 G HN 1.027 nan 8.290 nan 0.000 0.565 56 E N 1.394 121.787 120.200 0.322 0.000 2.152 56 E HA 0.441 4.791 4.350 -0.000 0.000 0.285 56 E C -1.950 174.702 176.600 0.087 0.000 1.043 56 E CA -1.734 54.792 56.400 0.211 0.000 0.839 56 E CB 1.284 31.068 29.700 0.140 0.000 1.069 56 E HN 0.251 nan 8.360 nan 0.000 0.399 57 P HA 0.037 nan 4.420 nan 0.000 0.278 57 P C -0.765 176.542 177.300 0.012 0.000 1.258 57 P CA -0.521 62.593 63.100 0.022 0.000 0.811 57 P CB 1.174 32.881 31.700 0.012 0.000 1.063 58 S N -0.142 115.564 115.700 0.010 0.000 2.586 58 S HA 0.091 4.561 4.470 -0.000 0.000 0.274 58 S C 1.417 176.024 174.600 0.011 0.000 1.281 58 S CA -0.265 57.942 58.200 0.012 0.000 1.035 58 S CB 1.164 64.373 63.200 0.015 0.000 0.962 58 S HN 0.476 nan 8.310 nan 0.000 0.512 59 Q N 1.499 121.311 119.800 0.020 0.000 2.118 59 Q HA -0.262 4.078 4.340 -0.000 0.000 0.211 59 Q C 1.699 177.716 176.000 0.028 0.000 0.998 59 Q CA 2.612 58.435 55.803 0.034 0.000 0.872 59 Q CB -0.450 28.333 28.738 0.074 0.000 0.925 59 Q HN 0.913 nan 8.270 nan 0.000 0.414 60 E N -0.950 119.266 120.200 0.026 0.000 2.017 60 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 60 E C 2.091 178.697 176.600 0.010 0.000 0.997 60 E CA 1.760 58.172 56.400 0.019 0.000 0.804 60 E CB -0.222 29.488 29.700 0.017 0.000 0.757 60 E HN 0.462 nan 8.360 nan 0.000 0.448 61 T N 2.029 116.587 114.554 0.007 0.000 2.665 61 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 61 T C 1.879 176.576 174.700 -0.004 0.000 1.035 61 T CA 1.149 63.249 62.100 0.001 0.000 1.151 61 T CB -0.363 68.505 68.868 0.000 0.000 0.862 61 T HN 0.029 nan 8.240 nan 0.000 0.438 62 L N 1.360 122.580 121.223 -0.004 0.000 2.079 62 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 62 L C 2.281 179.142 176.870 -0.014 0.000 1.081 62 L CA 1.778 56.611 54.840 -0.013 0.000 0.752 62 L CB -0.676 41.372 42.059 -0.019 0.000 0.896 62 L HN 0.292 nan 8.230 nan 0.000 0.433 63 E N -1.388 118.810 120.200 -0.003 0.000 2.106 63 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 63 E C 1.900 178.496 176.600 -0.006 0.000 0.984 63 E CA 1.648 58.048 56.400 -0.000 0.000 0.806 63 E CB -0.134 29.575 29.700 0.014 0.000 0.750 63 E HN 0.572 nan 8.360 nan 0.000 0.458 64 T N 0.716 115.266 114.554 -0.006 0.000 2.737 64 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 64 T C 2.128 176.816 174.700 -0.019 0.000 1.038 64 T CA 0.983 63.077 62.100 -0.011 0.000 1.144 64 T CB -0.255 68.608 68.868 -0.009 0.000 0.866 64 T HN -0.028 nan 8.240 nan 0.000 0.434 65 V N 1.522 121.424 119.914 -0.021 0.000 2.295 65 V HA -0.099 4.021 4.120 -0.000 0.000 0.246 65 V C 2.542 178.611 176.094 -0.041 0.000 1.049 65 V CA 1.412 63.696 62.300 -0.027 0.000 1.024 65 V CB -0.699 31.111 31.823 -0.023 0.000 0.648 65 V HN 0.418 nan 8.190 nan 0.000 0.447 66 L N -0.132 121.066 121.223 -0.041 0.000 2.042 66 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 66 L C 2.711 179.542 176.870 -0.064 0.000 1.076 66 L CA 1.655 56.461 54.840 -0.056 0.000 0.749 66 L CB -0.809 41.223 42.059 -0.045 0.000 0.893 66 L HN 0.390 nan 8.230 nan 0.000 0.432 67 A N -0.811 121.983 122.820 -0.042 0.000 1.835 67 A HA -0.267 4.053 4.320 -0.000 0.000 0.215 67 A C 2.428 179.980 177.584 -0.054 0.000 1.199 67 A CA 2.561 54.575 52.037 -0.038 0.000 0.615 67 A CB -1.111 17.878 19.000 -0.017 0.000 0.838 67 A HN 0.355 nan 8.150 nan 0.000 0.444 68 T N -1.987 112.539 114.554 -0.047 0.000 2.915 68 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 68 T C 1.635 176.298 174.700 -0.060 0.000 1.071 68 T CA 1.400 63.471 62.100 -0.049 0.000 1.132 68 T CB -0.167 68.677 68.868 -0.040 0.000 0.878 68 T HN 0.355 nan 8.240 nan 0.000 0.479 69 R N 0.013 120.471 120.500 -0.070 0.000 2.487 69 R HA 0.481 4.821 4.340 -0.000 0.000 0.272 69 R C 0.545 176.773 176.300 -0.120 0.000 0.928 69 R CA 0.029 56.079 56.100 -0.084 0.000 1.077 69 R CB -0.033 30.229 30.300 -0.064 0.000 1.265 69 R HN 0.332 nan 8.270 nan 0.000 0.537 70 A N 1.631 124.368 122.820 -0.138 0.000 2.407 70 A HA 0.371 4.691 4.320 -0.000 0.000 0.248 70 A C -0.204 177.227 177.584 -0.254 0.000 1.082 70 A CA 0.149 52.076 52.037 -0.182 0.000 0.785 70 A CB 0.549 19.439 19.000 -0.183 0.000 1.020 70 A HN 0.139 nan 8.150 nan 0.000 0.489 71 E N 1.451 121.489 120.200 -0.270 0.000 2.393 71 E HA 0.428 4.778 4.350 -0.000 0.000 0.273 71 E C -2.748 173.647 176.600 -0.342 0.000 0.918 71 E CA -1.928 54.287 56.400 -0.308 0.000 0.773 71 E CB 1.992 31.571 29.700 -0.202 0.000 1.275 71 E HN 0.413 nan 8.360 nan 0.000 0.451 72 P HA 0.009 nan 4.420 nan 0.000 0.274 72 P C 0.490 177.739 177.300 -0.084 0.000 1.260 72 P CA -0.437 62.526 63.100 -0.229 0.000 0.793 72 P CB 0.567 32.212 31.700 -0.091 0.000 1.048 73 L N -0.468 120.757 121.223 0.004 0.000 2.191 73 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 73 L C 0.541 177.413 176.870 0.002 0.000 1.103 73 L CA 1.929 56.776 54.840 0.011 0.000 0.769 73 L CB -0.852 41.233 42.059 0.045 0.000 0.908 73 L HN 0.407 nan 8.230 nan 0.000 0.438 74 E N -1.962 118.243 120.200 0.008 0.000 2.321 74 E HA 0.542 4.892 4.350 -0.000 0.000 0.278 74 E C -0.364 176.239 176.600 0.005 0.000 0.902 74 E CA -0.122 56.282 56.400 0.006 0.000 0.758 74 E CB 1.778 31.491 29.700 0.021 0.000 1.213 74 E HN 0.048 nan 8.360 nan 0.000 0.426 75 G N 2.205 110.999 108.800 -0.009 0.000 2.570 75 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 75 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 75 G C -0.217 174.661 174.900 -0.036 0.000 1.257 75 G CA -0.613 44.483 45.100 -0.007 0.000 0.846 75 G HN 0.584 nan 8.290 nan 0.000 0.627 76 D N 0.363 120.749 120.400 -0.024 0.000 2.234 76 D HA 0.214 4.854 4.640 -0.000 0.000 0.205 76 D C 2.065 178.328 176.300 -0.062 0.000 0.962 76 D CA 1.333 55.309 54.000 -0.039 0.000 0.855 76 D CB -0.212 40.578 40.800 -0.016 0.000 0.951 76 D HN 1.220 nan 8.370 nan 0.000 0.500 77 A N 1.590 124.387 122.820 -0.040 0.000 2.610 77 A HA -0.161 4.159 4.320 -0.000 0.000 0.250 77 A C -0.208 177.261 177.584 -0.192 0.000 0.978 77 A CA 0.448 52.457 52.037 -0.047 0.000 0.827 77 A CB -0.037 19.000 19.000 0.063 0.000 0.867 77 A HN -0.035 nan 8.150 nan 0.000 0.495 78 D N 1.527 121.861 120.400 -0.110 0.000 2.348 78 D HA 0.350 4.990 4.640 -0.000 0.000 0.253 78 D C 0.026 176.181 176.300 -0.241 0.000 1.161 78 D CA 0.088 54.005 54.000 -0.138 0.000 0.876 78 D CB 1.063 41.843 40.800 -0.033 0.000 1.160 78 D HN 0.206 nan 8.370 nan 0.000 0.459 79 V N 4.186 123.892 119.914 -0.347 0.000 2.223 79 V HA 0.109 4.229 4.120 -0.000 0.000 0.249 79 V C 0.004 176.064 176.094 -0.056 0.000 1.233 79 V CA -0.471 61.597 62.300 -0.386 0.000 1.131 79 V CB -0.551 30.960 31.823 -0.519 0.000 1.298 79 V HN 0.483 nan 8.190 nan 0.000 0.498 80 D N 1.018 121.478 120.400 0.099 0.000 2.440 80 D HA 0.229 4.869 4.640 -0.000 0.000 0.258 80 D C 0.851 177.264 176.300 0.188 0.000 1.092 80 D CA -0.887 53.183 54.000 0.117 0.000 1.016 80 D CB 0.787 41.651 40.800 0.106 0.000 1.141 80 D HN 0.068 nan 8.370 nan 0.000 0.552 81 D N -0.276 120.205 120.400 0.135 0.000 2.133 81 D HA -0.243 4.396 4.640 -0.000 0.000 0.192 81 D C 1.481 177.876 176.300 0.158 0.000 1.001 81 D CA 1.461 55.543 54.000 0.136 0.000 0.844 81 D CB -0.003 40.851 40.800 0.090 0.000 0.944 81 D HN 0.729 nan 8.370 nan 0.000 0.447 82 E N -0.326 119.960 120.200 0.144 0.000 2.058 82 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 82 E C 2.129 178.823 176.600 0.157 0.000 0.997 82 E CA 1.087 57.558 56.400 0.118 0.000 0.801 82 E CB -0.226 29.533 29.700 0.098 0.000 0.746 82 E HN 0.364 nan 8.360 nan 0.000 0.450 83 W N 0.662 122.022 121.300 0.100 0.000 2.333 83 W HA -0.264 4.396 4.660 0.000 0.000 0.316 83 W C 2.158 178.803 176.519 0.210 0.000 1.215 83 W CA 2.015 59.474 57.345 0.190 0.000 1.278 83 W CB -0.456 29.076 29.460 0.120 0.000 1.154 83 W HN -0.066 nan 8.180 nan 0.000 0.486 84 V N 1.336 121.598 119.914 0.580 0.000 2.317 84 V HA -0.380 3.740 4.120 -0.000 0.000 0.251 84 V C 2.384 178.609 176.094 0.218 0.000 1.065 84 V CA 2.302 64.876 62.300 0.457 0.000 1.049 84 V CB -1.997 30.018 31.823 0.320 0.000 0.651 84 V HN 0.395 nan 8.190 nan 0.000 0.450 85 A N -0.278 122.619 122.820 0.129 0.000 1.873 85 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 85 A C 2.131 179.671 177.584 -0.073 0.000 1.186 85 A CA 1.689 53.749 52.037 0.038 0.000 0.616 85 A CB -0.453 18.564 19.000 0.029 0.000 0.823 85 A HN 0.631 nan 8.150 nan 0.000 0.442 86 E N -1.383 118.710 120.200 -0.178 0.000 2.482 86 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 86 E C 0.883 177.095 176.600 -0.647 0.000 1.047 86 E CA 0.590 56.757 56.400 -0.389 0.000 0.869 86 E CB -0.021 29.403 29.700 -0.461 0.000 0.836 86 E HN 0.744 nan 8.360 nan 0.000 0.520 87 H N -1.280 117.549 119.070 -0.402 0.000 3.400 87 H HA 0.193 4.749 4.556 -0.000 0.000 0.251 87 H C 0.513 175.734 175.328 -0.178 0.000 1.040 87 H CA 0.350 56.124 56.048 -0.456 0.000 1.175 87 H CB 1.143 30.227 29.762 -1.130 0.000 1.487 87 H HN -0.037 nan 8.280 nan 0.000 0.505 88 T N 0.587 115.179 114.554 0.064 0.000 2.922 88 T HA 0.129 4.479 4.350 -0.000 0.000 0.281 88 T C 0.640 175.396 174.700 0.093 0.000 1.005 88 T CA -0.613 61.595 62.100 0.180 0.000 0.982 88 T CB 1.616 70.698 68.868 0.356 0.000 1.158 88 T HN 0.006 nan 8.240 nan 0.000 0.566 89 D N -0.363 120.081 120.400 0.073 0.000 2.349 89 D HA 0.119 4.759 4.640 -0.000 0.000 0.224 89 D C -0.251 175.730 176.300 -0.531 0.000 1.029 89 D CA 0.692 54.542 54.000 -0.249 0.000 0.879 89 D CB 0.027 40.602 40.800 -0.376 0.000 0.906 89 D HN 0.404 nan 8.370 nan 0.000 0.528 90 Y N 0.326 120.657 120.300 0.051 0.000 2.568 90 Y HA 0.246 4.796 4.550 0.000 0.000 0.327 90 Y C 1.389 177.314 175.900 0.041 0.000 1.163 90 Y CA -1.063 57.068 58.100 0.053 0.000 1.219 90 Y CB 0.982 39.489 38.460 0.078 0.000 1.308 90 Y HN -0.301 nan 8.280 nan 0.000 0.503 91 D N -0.319 120.175 120.400 0.158 0.000 2.327 91 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 91 D C -0.371 175.997 176.300 0.113 0.000 0.989 91 D CA 0.917 54.973 54.000 0.092 0.000 0.873 91 D CB 0.242 41.072 40.800 0.050 0.000 0.955 91 D HN 0.665 nan 8.370 nan 0.000 0.515 92 D N -1.117 119.375 120.400 0.153 0.000 2.665 92 D HA 0.121 4.761 4.640 -0.000 0.000 0.287 92 D C 1.023 177.403 176.300 0.132 0.000 1.266 92 D CA -0.723 53.354 54.000 0.128 0.000 0.830 92 D CB 0.627 41.480 40.800 0.088 0.000 1.356 92 D HN -0.206 nan 8.370 nan 0.000 0.437 93 I N 0.252 120.883 120.570 0.101 0.000 2.151 93 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 93 I C 2.133 178.279 176.117 0.049 0.000 1.080 93 I CA 1.675 63.017 61.300 0.069 0.000 1.339 93 I CB -0.374 37.655 38.000 0.049 0.000 1.039 93 I HN 0.327 nan 8.210 nan 0.000 0.409 94 S N 0.783 116.520 115.700 0.061 0.000 2.374 94 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 94 S C 2.105 176.764 174.600 0.100 0.000 1.037 94 S CA 1.489 59.730 58.200 0.069 0.000 1.024 94 S CB -0.861 62.374 63.200 0.059 0.000 0.861 94 S HN 0.681 nan 8.310 nan 0.000 0.456 95 G N 1.502 110.374 108.800 0.119 0.000 2.418 95 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 95 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 95 G C 1.381 176.289 174.900 0.014 0.000 1.158 95 G CA 0.899 46.121 45.100 0.204 0.000 0.771 95 G HN 0.408 nan 8.290 nan 0.000 0.545 96 L N 1.456 122.570 121.223 -0.182 0.000 2.005 96 L HA 0.198 4.538 4.340 -0.000 0.000 0.207 96 L C 3.109 179.805 176.870 -0.289 0.000 1.072 96 L CA 2.239 56.758 54.840 -0.536 0.000 0.744 96 L CB -0.995 40.923 42.059 -0.235 0.000 0.895 96 L HN 0.235 nan 8.230 nan 0.000 0.433 97 A N -0.801 121.957 122.820 -0.104 0.000 1.927 97 A HA -0.331 3.989 4.320 -0.000 0.000 0.220 97 A C 2.341 179.900 177.584 -0.041 0.000 1.185 97 A CA 2.260 54.264 52.037 -0.056 0.000 0.639 97 A CB -1.384 17.615 19.000 -0.002 0.000 0.820 97 A HN 0.603 nan 8.150 nan 0.000 0.451 98 F N 0.778 120.674 119.950 -0.091 0.000 2.134 98 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 98 F C 2.485 178.245 175.800 -0.067 0.000 1.097 98 F CA 1.239 59.208 58.000 -0.052 0.000 1.264 98 F CB -0.356 38.640 39.000 -0.007 0.000 1.001 98 F HN 0.252 nan 8.300 nan 0.000 0.479 99 A N 0.799 123.584 122.820 -0.057 0.000 1.902 99 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 99 A C 2.272 179.736 177.584 -0.201 0.000 1.181 99 A CA 1.807 53.776 52.037 -0.114 0.000 0.623 99 A CB -1.160 17.688 19.000 -0.253 0.000 0.818 99 A HN 0.500 nan 8.150 nan 0.000 0.443 100 L N -0.826 120.267 121.223 -0.216 0.000 1.994 100 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 100 L C 2.604 179.358 176.870 -0.193 0.000 1.071 100 L CA 1.279 56.015 54.840 -0.173 0.000 0.745 100 L CB -0.673 41.300 42.059 -0.143 0.000 0.892 100 L HN 0.350 nan 8.230 nan 0.000 0.431 101 L N -0.160 120.923 121.223 -0.233 0.000 2.079 101 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 101 L C 2.542 179.234 176.870 -0.298 0.000 1.081 101 L CA 1.622 56.313 54.840 -0.248 0.000 0.752 101 L CB -0.452 41.452 42.059 -0.259 0.000 0.896 101 L HN 0.391 nan 8.230 nan 0.000 0.433 102 S N -1.511 113.944 115.700 -0.408 0.000 2.603 102 S HA 0.001 4.471 4.470 -0.000 0.000 0.220 102 S C 0.529 175.013 174.600 -0.193 0.000 0.967 102 S CA -0.156 57.837 58.200 -0.344 0.000 0.920 102 S CB -0.211 62.699 63.200 -0.484 0.000 0.773 102 S HN 0.456 nan 8.310 nan 0.000 0.529 103 E N 0.063 120.157 120.200 -0.177 0.000 2.297 103 E HA -0.233 4.117 4.350 -0.000 0.000 0.228 103 E C 0.438 176.990 176.600 -0.079 0.000 1.213 103 E CA 0.627 56.949 56.400 -0.131 0.000 0.712 103 E CB -1.211 28.407 29.700 -0.136 0.000 1.202 103 E HN 0.509 nan 8.360 nan 0.000 0.376 104 E N -0.383 119.786 120.200 -0.052 0.000 2.276 104 E HA 0.114 4.464 4.350 -0.000 0.000 0.193 104 E C 0.556 177.182 176.600 0.044 0.000 0.983 104 E CA 1.161 57.572 56.400 0.018 0.000 0.861 104 E CB 0.764 30.512 29.700 0.081 0.000 0.817 104 E HN 0.228 nan 8.360 nan 0.000 0.485 105 T N -1.769 112.797 114.554 0.021 0.000 2.754 105 T HA 0.541 4.891 4.350 -0.000 0.000 0.296 105 T C -1.384 173.310 174.700 -0.011 0.000 1.205 105 T CA -0.223 61.902 62.100 0.041 0.000 1.009 105 T CB 1.123 70.068 68.868 0.128 0.000 1.368 105 T HN 0.088 nan 8.240 nan 0.000 0.509 106 T N 0.243 114.803 114.554 0.009 0.000 2.906 106 T HA 0.559 4.909 4.350 -0.000 0.000 0.295 106 T C 1.447 176.154 174.700 0.013 0.000 1.075 106 T CA -0.884 61.211 62.100 -0.008 0.000 1.005 106 T CB 1.097 69.964 68.868 -0.002 0.000 1.136 106 T HN 0.443 nan 8.240 nan 0.000 0.498 107 L N 0.308 121.530 121.223 -0.001 0.000 2.043 107 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 107 L C 3.097 179.990 176.870 0.038 0.000 1.075 107 L CA 1.543 56.389 54.840 0.009 0.000 0.752 107 L CB -0.449 41.601 42.059 -0.014 0.000 0.891 107 L HN 0.755 nan 8.230 nan 0.000 0.432 108 R N 0.226 120.749 120.500 0.038 0.000 2.092 108 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 108 R C 2.143 178.483 176.300 0.067 0.000 1.119 108 R CA 1.294 57.425 56.100 0.051 0.000 0.970 108 R CB -0.092 30.236 30.300 0.047 0.000 0.864 108 R HN 0.351 nan 8.270 nan 0.000 0.440 109 E N -0.224 120.015 120.200 0.066 0.000 2.265 109 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 109 E C 0.785 177.448 176.600 0.106 0.000 0.996 109 E CA 0.805 57.252 56.400 0.077 0.000 0.832 109 E CB 0.297 30.041 29.700 0.073 0.000 0.756 109 E HN 0.353 nan 8.360 nan 0.000 0.491 110 Q N -0.967 118.909 119.800 0.127 0.000 2.188 110 Q HA 0.144 4.484 4.340 -0.000 0.000 0.212 110 Q C 0.702 176.831 176.000 0.215 0.000 0.846 110 Q CA 0.427 56.338 55.803 0.180 0.000 0.989 110 Q CB 1.230 30.097 28.738 0.215 0.000 1.114 110 Q HN 0.345 nan 8.270 nan 0.000 0.488 111 G N 1.023 109.922 108.800 0.166 0.000 2.160 111 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.251 111 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.251 111 G C -0.077 174.936 174.900 0.188 0.000 1.008 111 G CA 0.128 45.338 45.100 0.184 0.000 0.724 111 G HN 0.314 nan 8.290 nan 0.000 0.514 112 L N 0.483 121.772 121.223 0.110 0.000 2.334 112 L HA 0.635 4.975 4.340 -0.000 0.000 0.273 112 L C 1.104 177.963 176.870 -0.019 0.000 1.013 112 L CA -0.778 54.061 54.840 -0.002 0.000 0.816 112 L CB 1.877 43.913 42.059 -0.037 0.000 1.278 112 L HN 0.208 nan 8.230 nan 0.000 0.431 113 S N 2.246 117.909 115.700 -0.062 0.000 2.552 113 S HA 0.112 4.582 4.470 -0.000 0.000 0.289 113 S C -1.675 172.903 174.600 -0.036 0.000 1.304 113 S CA -0.839 57.334 58.200 -0.045 0.000 1.063 113 S CB 0.762 63.917 63.200 -0.075 0.000 0.848 113 S HN 0.385 nan 8.310 nan 0.000 0.499 114 P HA 0.083 nan 4.420 nan 0.000 0.234 114 P C -0.307 176.988 177.300 -0.009 0.000 1.167 114 P CA 0.704 63.807 63.100 0.005 0.000 0.763 114 P CB 0.073 31.795 31.700 0.036 0.000 0.835 115 T N 0.482 115.014 114.554 -0.036 0.000 2.807 115 T HA 0.438 4.788 4.350 -0.000 0.000 0.279 115 T C -0.182 174.434 174.700 -0.139 0.000 0.993 115 T CA -0.512 61.545 62.100 -0.072 0.000 0.970 115 T CB 1.114 69.940 68.868 -0.071 0.000 0.950 115 T HN -0.167 nan 8.240 nan 0.000 0.441 116 L N 3.892 125.042 121.223 -0.123 0.000 2.288 116 L HA 0.394 4.734 4.340 -0.000 0.000 0.283 116 L C 0.747 177.506 176.870 -0.184 0.000 1.072 116 L CA -0.597 54.165 54.840 -0.130 0.000 0.862 116 L CB 0.260 42.276 42.059 -0.071 0.000 1.245 116 L HN 0.424 nan 8.230 nan 0.000 0.432 117 R N 4.434 124.754 120.500 -0.300 0.000 2.605 117 R HA 0.257 4.597 4.340 -0.000 0.000 0.271 117 R C -0.218 176.025 176.300 -0.096 0.000 1.418 117 R CA -0.169 55.697 56.100 -0.390 0.000 1.102 117 R CB -0.188 29.826 30.300 -0.477 0.000 1.131 117 R HN 0.544 nan 8.270 nan 0.000 0.554 118 L N 0.879 122.104 121.223 0.002 0.000 2.475 118 L HA 0.208 4.548 4.340 -0.000 0.000 0.250 118 L C 0.762 177.704 176.870 0.120 0.000 1.224 118 L CA -0.448 54.429 54.840 0.063 0.000 0.821 118 L CB 0.060 42.161 42.059 0.070 0.000 1.141 118 L HN 0.486 nan 8.230 nan 0.000 0.494 119 H N -0.342 118.744 119.070 0.026 0.000 2.525 119 H HA 0.354 4.910 4.556 -0.000 0.000 0.340 119 H C -2.443 172.908 175.328 0.039 0.000 1.168 119 H CA -1.827 54.239 56.048 0.030 0.000 1.247 119 H CB 1.873 31.642 29.762 0.013 0.000 1.568 119 H HN 0.244 nan 8.280 nan 0.000 0.536 120 P HA 0.005 nan 4.420 nan 0.000 0.267 120 P C -2.583 174.816 177.300 0.165 0.000 1.200 120 P CA -0.820 62.281 63.100 0.002 0.000 0.772 120 P CB 0.135 31.757 31.700 -0.131 0.000 0.855 121 P HA 0.009 nan 4.420 nan 0.000 0.264 121 P C -0.445 176.902 177.300 0.078 0.000 1.229 121 P CA 0.393 63.555 63.100 0.103 0.000 0.780 121 P CB 0.397 32.162 31.700 0.108 0.000 0.808 122 R N 2.775 123.327 120.500 0.087 0.000 2.484 122 R HA 0.296 4.636 4.340 -0.000 0.000 0.293 122 R C 1.567 177.885 176.300 0.030 0.000 1.023 122 R CA 0.776 56.910 56.100 0.057 0.000 1.037 122 R CB -0.435 29.880 30.300 0.026 0.000 0.951 122 R HN 0.803 nan 8.270 nan 0.000 0.418 123 G N 1.492 110.302 108.800 0.018 0.000 2.176 123 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 123 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 123 G C 0.542 175.438 174.900 -0.006 0.000 0.979 123 G CA -0.067 45.037 45.100 0.007 0.000 0.641 123 G HN 1.229 nan 8.290 nan 0.000 0.530 124 G N -0.298 108.488 108.800 -0.023 0.000 2.785 124 G HA2 0.219 4.179 3.960 -0.000 0.000 0.685 124 G HA3 0.219 4.179 3.960 -0.000 0.000 0.685 124 G C 0.004 174.883 174.900 -0.035 0.000 1.480 124 G CA 0.497 45.542 45.100 -0.093 0.000 0.915 124 G HN 2.090 nan 8.290 nan 0.000 0.576 125 H N -0.521 118.570 119.070 0.035 0.000 2.497 125 H HA 0.534 5.090 4.556 -0.000 0.000 0.348 125 H C 0.198 175.550 175.328 0.041 0.000 1.335 125 H CA -0.088 55.984 56.048 0.040 0.000 1.395 125 H CB 1.137 30.925 29.762 0.044 0.000 1.658 125 H HN 0.351 nan 8.280 nan 0.000 0.613 126 D N -0.270 120.305 120.400 0.291 0.000 2.363 126 D HA 0.166 4.806 4.640 -0.000 0.000 0.226 126 D C 0.817 177.239 176.300 0.203 0.000 1.020 126 D CA 1.240 55.348 54.000 0.180 0.000 0.892 126 D CB -0.171 40.693 40.800 0.106 0.000 0.900 126 D HN 0.823 nan 8.370 nan 0.000 0.531 127 G N 0.006 109.033 108.800 0.378 0.000 2.784 127 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 127 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 127 G C 0.278 175.216 174.900 0.063 0.000 1.156 127 G CA -0.376 44.880 45.100 0.260 0.000 0.757 127 G HN 0.259 nan 8.290 nan 0.000 0.642 128 V N -1.851 118.093 119.914 0.050 0.000 3.249 128 V HA 0.463 4.583 4.120 -0.000 0.000 0.338 128 V C 1.316 177.358 176.094 -0.087 0.000 1.363 128 V CA 0.947 63.214 62.300 -0.055 0.000 1.205 128 V CB -0.010 31.797 31.823 -0.026 0.000 1.164 128 V HN 0.651 nan 8.190 nan 0.000 0.458 129 K N -0.345 119.990 120.400 -0.108 0.000 2.374 129 K HA 0.355 4.675 4.320 -0.000 0.000 0.202 129 K C -0.202 176.033 176.600 -0.608 0.000 1.040 129 K CA -0.067 56.036 56.287 -0.308 0.000 1.085 129 K CB 0.437 32.756 32.500 -0.302 0.000 0.873 129 K HN 0.577 nan 8.250 nan 0.000 0.539 130 H N -0.027 119.010 119.070 -0.054 0.000 2.961 130 H HA 0.274 4.830 4.556 -0.000 0.000 0.371 130 H C -2.687 172.594 175.328 -0.079 0.000 1.190 130 H CA -1.915 54.096 56.048 -0.061 0.000 1.138 130 H CB 2.229 31.965 29.762 -0.043 0.000 1.816 130 H HN -0.129 nan 8.280 nan 0.000 0.551 131 P HA 0.074 nan 4.420 nan 0.000 0.282 131 P C 0.922 178.176 177.300 -0.077 0.000 1.287 131 P CA -0.434 62.638 63.100 -0.048 0.000 0.792 131 P CB 1.574 33.239 31.700 -0.058 0.000 1.163 132 V N 0.648 120.452 119.914 -0.183 0.000 2.287 132 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 132 V C 2.479 178.485 176.094 -0.147 0.000 1.053 132 V CA 2.090 64.248 62.300 -0.236 0.000 1.027 132 V CB -1.369 30.186 31.823 -0.446 0.000 0.646 132 V HN 0.582 nan 8.190 nan 0.000 0.447 133 K N -0.211 120.113 120.400 -0.127 0.000 2.281 133 K HA -0.170 4.150 4.320 -0.000 0.000 0.203 133 K C 1.677 178.234 176.600 -0.071 0.000 1.046 133 K CA 1.302 57.535 56.287 -0.090 0.000 0.938 133 K CB -0.111 32.344 32.500 -0.075 0.000 0.737 133 K HN 0.588 nan 8.250 nan 0.000 0.458 134 E N -0.925 119.237 120.200 -0.064 0.000 2.476 134 E HA 0.064 4.414 4.350 -0.000 0.000 0.196 134 E C 0.592 177.128 176.600 -0.106 0.000 1.029 134 E CA 0.182 56.535 56.400 -0.078 0.000 0.896 134 E CB 0.954 30.624 29.700 -0.050 0.000 1.012 134 E HN 0.444 nan 8.360 nan 0.000 0.475 135 G N 1.011 109.768 108.800 -0.072 0.000 2.176 135 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 135 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 135 G C 0.555 175.448 174.900 -0.013 0.000 0.986 135 G CA -0.249 44.817 45.100 -0.056 0.000 0.643 135 G HN 0.463 nan 8.290 nan 0.000 0.522 136 G N -0.994 107.814 108.800 0.014 0.000 2.509 136 G HA2 0.505 4.465 3.960 -0.000 0.000 0.269 136 G HA3 0.505 4.465 3.960 -0.000 0.000 0.269 136 G C 0.442 175.351 174.900 0.015 0.000 1.416 136 G CA 0.667 45.802 45.100 0.057 0.000 1.052 136 G HN 0.471 nan 8.290 nan 0.000 0.542 137 Q N -1.476 118.328 119.800 0.007 0.000 2.139 137 Q HA 0.357 4.697 4.340 -0.000 0.000 0.219 137 Q C -0.078 175.970 176.000 0.079 0.000 0.805 137 Q CA -0.085 55.747 55.803 0.047 0.000 1.024 137 Q CB 0.068 28.777 28.738 -0.049 0.000 1.163 137 Q HN 0.383 nan 8.270 nan 0.000 0.485 138 L N -0.169 121.048 121.223 -0.009 0.000 2.325 138 L HA 0.810 5.150 4.340 -0.000 0.000 0.279 138 L C 0.794 177.647 176.870 -0.028 0.000 1.054 138 L CA -0.150 54.687 54.840 -0.004 0.000 0.804 138 L CB 1.367 43.382 42.059 -0.074 0.000 1.200 138 L HN 0.293 nan 8.230 nan 0.000 0.436 139 G N 1.821 110.658 108.800 0.062 0.000 2.587 139 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.212 139 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.212 139 G C -0.626 174.030 174.900 -0.406 0.000 1.327 139 G CA -0.567 44.544 45.100 0.018 0.000 0.898 139 G HN 0.717 nan 8.290 nan 0.000 0.551 140 K N 0.557 120.504 120.400 -0.756 0.000 2.448 140 K HA 0.329 4.649 4.320 -0.000 0.000 0.278 140 K C 0.077 176.302 176.600 -0.625 0.000 1.009 140 K CA 0.110 55.696 56.287 -1.168 0.000 0.995 140 K CB 0.015 32.126 32.500 -0.649 0.000 0.917 140 K HN 0.583 nan 8.250 nan 0.000 0.481 141 H N 1.810 120.536 119.070 -0.573 0.000 2.731 141 H HA 0.129 4.685 4.556 -0.000 0.000 0.368 141 H C -0.749 174.464 175.328 -0.192 0.000 1.168 141 H CA -0.943 54.929 56.048 -0.293 0.000 1.181 141 H CB 1.784 31.410 29.762 -0.226 0.000 1.743 141 H HN 0.673 nan 8.280 nan 0.000 0.547 142 D N 0.177 120.577 120.400 0.001 0.000 2.357 142 D HA 0.012 4.652 4.640 -0.000 0.000 0.242 142 D C 0.907 177.223 176.300 0.028 0.000 1.153 142 D CA 0.161 54.161 54.000 0.000 0.000 0.918 142 D CB 1.349 42.146 40.800 -0.005 0.000 1.181 142 D HN 0.466 nan 8.370 nan 0.000 0.435 143 T N 0.954 115.523 114.554 0.025 0.000 2.788 143 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 143 T C 1.592 176.305 174.700 0.022 0.000 1.044 143 T CA 1.110 63.227 62.100 0.028 0.000 1.139 143 T CB 0.009 68.893 68.868 0.027 0.000 0.867 143 T HN 0.482 nan 8.240 nan 0.000 0.454 144 E N 0.332 120.544 120.200 0.020 0.000 2.107 144 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 144 E C 2.446 179.062 176.600 0.027 0.000 0.982 144 E CA 0.897 57.308 56.400 0.018 0.000 0.809 144 E CB -0.302 29.406 29.700 0.014 0.000 0.756 144 E HN 0.522 nan 8.360 nan 0.000 0.459 145 G N 1.618 110.444 108.800 0.044 0.000 2.402 145 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 145 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 145 G C 1.559 176.506 174.900 0.078 0.000 1.162 145 G CA 0.257 45.414 45.100 0.095 0.000 0.777 145 G HN 0.230 nan 8.290 nan 0.000 0.539 146 I N 1.428 122.010 120.570 0.019 0.000 2.315 146 I HA -0.050 4.120 4.170 -0.000 0.000 0.248 146 I C 1.955 178.034 176.117 -0.063 0.000 1.117 146 I CA 1.065 62.300 61.300 -0.107 0.000 1.404 146 I CB -0.506 37.445 38.000 -0.082 0.000 1.071 146 I HN 0.070 nan 8.210 nan 0.000 0.419 147 D N 0.896 121.285 120.400 -0.018 0.000 2.117 147 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 147 D C 1.761 178.057 176.300 -0.008 0.000 0.987 147 D CA 1.192 55.187 54.000 -0.009 0.000 0.829 147 D CB -0.254 40.548 40.800 0.003 0.000 0.961 147 D HN 0.325 nan 8.370 nan 0.000 0.460 148 D N 0.188 120.589 120.400 0.001 0.000 2.133 148 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 148 D C 2.182 178.486 176.300 0.006 0.000 0.997 148 D CA 0.474 54.480 54.000 0.010 0.000 0.840 148 D CB -0.270 40.545 40.800 0.025 0.000 0.947 148 D HN 0.156 nan 8.370 nan 0.000 0.452 149 L N 0.702 121.915 121.223 -0.017 0.000 1.988 149 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 149 L C 2.393 179.257 176.870 -0.010 0.000 1.071 149 L CA 1.300 56.127 54.840 -0.022 0.000 0.744 149 L CB -0.688 41.307 42.059 -0.106 0.000 0.893 149 L HN -0.019 nan 8.230 nan 0.000 0.433 150 L N -0.666 120.541 121.223 -0.027 0.000 2.043 150 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 150 L C 2.512 179.382 176.870 -0.001 0.000 1.075 150 L CA 1.716 56.549 54.840 -0.011 0.000 0.752 150 L CB -0.614 41.434 42.059 -0.017 0.000 0.891 150 L HN 0.347 nan 8.230 nan 0.000 0.432 151 E N -0.250 119.949 120.200 -0.003 0.000 2.150 151 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 151 E C 2.226 178.826 176.600 0.001 0.000 0.985 151 E CA 1.078 57.476 56.400 -0.003 0.000 0.814 151 E CB -0.094 29.605 29.700 -0.002 0.000 0.752 151 E HN 0.482 nan 8.360 nan 0.000 0.466 152 A N 0.153 122.980 122.820 0.013 0.000 2.014 152 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 152 A C 1.713 179.323 177.584 0.043 0.000 1.163 152 A CA 0.875 52.927 52.037 0.025 0.000 0.652 152 A CB -0.044 18.979 19.000 0.038 0.000 0.808 152 A HN 0.163 nan 8.150 nan 0.000 0.449 153 M N 0.573 120.203 119.600 0.050 0.000 2.655 153 M HA 0.142 4.622 4.480 -0.000 0.000 0.311 153 M C 0.729 177.064 176.300 0.058 0.000 1.229 153 M CA -0.284 55.070 55.300 0.089 0.000 0.972 153 M CB -0.047 32.607 32.600 0.090 0.000 1.366 153 M HN 0.470 nan 8.290 nan 0.000 0.500 154 R N 0.000 120.504 120.500 0.007 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 154 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535