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 1p7q_1_D DATA FIRST_RESID 4 DATA SEQUENCE PKPTLWAEPG SVITQGSPVT LRcQXXXXTQ EYRLYREKKT APWITRIPQE DATA SEQUENCE LVKKGQFPIP SITWEHAGRY RcYYXXXXXX RSESSDPLEL VVTGAYIKPT DATA SEQUENCE LSAQPSPVVN SGGNVTLQcD SQVAFDGFIL cKEGEXXHPQ cLNSQPHARG DATA SEQUENCE SSRAIFSVGP VSPSRRWWYR cYAYDSNSPY EWSLPSDLLE LLVLG 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.402 177.300 0.171 0.000 1.155 4 P CA 0.000 63.233 63.100 0.222 0.000 0.800 4 P CB 0.000 31.843 31.700 0.238 0.000 0.726 5 K N 1.787 122.224 120.400 0.060 0.000 2.579 5 K HA 0.127 4.447 4.320 -0.000 0.000 0.277 5 K C -2.050 174.537 176.600 -0.022 0.000 0.985 5 K CA -0.346 55.916 56.287 -0.041 0.000 1.088 5 K CB 0.269 32.766 32.500 -0.006 0.000 0.836 5 K HN 0.133 nan 8.250 nan 0.000 0.487 6 P HA 0.187 nan 4.420 nan 0.000 0.307 6 P C -0.994 176.275 177.300 -0.050 0.000 1.307 6 P CA -0.805 62.272 63.100 -0.038 0.000 0.814 6 P CB 0.994 32.647 31.700 -0.078 0.000 1.311 7 T N 1.043 115.596 114.554 -0.002 0.000 2.780 7 T HA 0.335 4.685 4.350 -0.000 0.000 0.294 7 T C -0.063 174.522 174.700 -0.192 0.000 0.949 7 T CA -0.149 61.995 62.100 0.074 0.000 1.074 7 T CB -0.055 69.075 68.868 0.437 0.000 0.910 7 T HN 0.206 nan 8.240 nan 0.000 0.501 8 L N 6.015 127.150 121.223 -0.146 0.000 2.298 8 L HA 0.746 5.086 4.340 -0.000 0.000 0.284 8 L C -1.039 175.760 176.870 -0.117 0.000 1.013 8 L CA -0.715 53.930 54.840 -0.325 0.000 0.824 8 L CB 0.185 42.079 42.059 -0.275 0.000 1.221 8 L HN 0.863 nan 8.230 nan 0.000 0.418 9 W N 4.412 125.657 121.300 -0.090 0.000 3.624 9 W HA 0.969 5.629 4.660 -0.000 0.000 0.359 9 W C -1.420 175.048 176.519 -0.085 0.000 1.122 9 W CA -0.713 56.588 57.345 -0.072 0.000 1.009 9 W CB 0.596 30.028 29.460 -0.048 0.000 1.586 9 W HN 0.710 nan 8.180 nan 0.000 0.610 10 A N 0.119 123.169 122.820 0.383 0.000 2.587 10 A HA 0.745 5.065 4.320 -0.000 0.000 0.293 10 A C -1.780 175.946 177.584 0.237 0.000 1.087 10 A CA -0.945 51.208 52.037 0.194 0.000 0.692 10 A CB 1.753 20.760 19.000 0.012 0.000 1.291 10 A HN 0.634 nan 8.150 nan 0.000 0.407 11 E N 1.256 121.539 120.200 0.139 0.000 2.260 11 E HA 0.379 4.729 4.350 -0.000 0.000 0.266 11 E C -2.378 174.236 176.600 0.023 0.000 0.887 11 E CA -1.638 54.816 56.400 0.090 0.000 0.777 11 E CB 2.340 32.111 29.700 0.119 0.000 1.205 11 E HN 0.326 nan 8.360 nan 0.000 0.414 12 P HA -0.028 nan 4.420 nan 0.000 0.236 12 P C 0.004 177.338 177.300 0.056 0.000 1.172 12 P CA 0.642 63.760 63.100 0.030 0.000 0.759 12 P CB 0.225 31.943 31.700 0.030 0.000 0.843 13 G N -1.788 107.038 108.800 0.043 0.000 2.354 13 G HA2 0.113 4.073 3.960 -0.000 0.000 0.582 13 G HA3 0.113 4.073 3.960 -0.000 0.000 0.582 13 G C -0.058 174.831 174.900 -0.019 0.000 1.316 13 G CA -0.288 44.840 45.100 0.047 0.000 0.995 13 G HN 0.118 nan 8.290 nan 0.000 0.573 14 S N -1.329 114.348 115.700 -0.040 0.000 2.587 14 S HA 0.455 4.925 4.470 -0.000 0.000 0.252 14 S C 1.221 175.749 174.600 -0.120 0.000 1.282 14 S CA 0.752 58.893 58.200 -0.098 0.000 0.977 14 S CB 0.132 63.276 63.200 -0.095 0.000 1.015 14 S HN 2.318 nan 8.310 nan 0.000 0.557 15 V N 0.303 120.109 119.914 -0.180 0.000 5.825 15 V HA -0.138 3.982 4.120 -0.000 0.000 0.234 15 V C -0.232 175.793 176.094 -0.115 0.000 0.670 15 V CA 0.396 62.569 62.300 -0.212 0.000 0.559 15 V CB -2.186 29.518 31.823 -0.199 0.000 0.240 15 V HN 0.615 nan 8.190 nan 0.000 0.545 16 I N 1.291 121.796 120.570 -0.107 0.000 2.498 16 I HA 0.366 4.535 4.170 -0.000 0.000 0.301 16 I C 0.859 176.965 176.117 -0.019 0.000 0.984 16 I CA 0.241 61.505 61.300 -0.060 0.000 1.204 16 I CB 1.907 39.851 38.000 -0.094 0.000 1.362 16 I HN 0.578 nan 8.210 nan 0.000 0.471 17 T N 6.125 120.693 114.554 0.024 0.000 2.814 17 T HA 0.066 4.416 4.350 -0.000 0.000 0.297 17 T C 0.279 175.001 174.700 0.037 0.000 0.956 17 T CA -0.227 61.912 62.100 0.066 0.000 1.123 17 T CB 0.210 69.130 68.868 0.087 0.000 0.902 17 T HN 0.619 nan 8.240 nan 0.000 0.528 18 Q N 3.196 123.029 119.800 0.055 0.000 2.394 18 Q HA 0.089 4.428 4.340 -0.000 0.000 0.347 18 Q C 1.351 177.363 176.000 0.020 0.000 1.144 18 Q CA 1.697 57.522 55.803 0.038 0.000 1.050 18 Q CB -0.277 28.506 28.738 0.074 0.000 1.188 18 Q HN 1.207 nan 8.270 nan 0.000 0.406 19 G N 2.346 111.143 108.800 -0.005 0.000 2.358 19 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.224 19 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.224 19 G C 0.259 175.143 174.900 -0.027 0.000 1.073 19 G CA 0.186 45.280 45.100 -0.010 0.000 0.635 19 G HN 0.687 nan 8.290 nan 0.000 0.509 20 S N 2.586 118.268 115.700 -0.030 0.000 2.625 20 S HA 0.654 5.124 4.470 -0.000 0.000 0.262 20 S C -2.271 172.280 174.600 -0.082 0.000 1.223 20 S CA 0.132 58.307 58.200 -0.042 0.000 0.993 20 S CB 1.646 64.829 63.200 -0.028 0.000 1.051 20 S HN 0.622 nan 8.310 nan 0.000 0.562 21 P HA 0.643 nan 4.420 nan 0.000 0.307 21 P C -1.660 175.558 177.300 -0.136 0.000 1.385 21 P CA -0.544 62.479 63.100 -0.129 0.000 1.108 21 P CB 2.152 33.796 31.700 -0.094 0.000 1.505 22 V N 0.995 120.791 119.914 -0.197 0.000 3.147 22 V HA 0.768 4.888 4.120 -0.000 0.000 0.306 22 V C -1.554 174.428 176.094 -0.187 0.000 1.209 22 V CA -0.335 61.859 62.300 -0.177 0.000 1.023 22 V CB 2.306 34.000 31.823 -0.215 0.000 1.059 22 V HN 0.657 nan 8.190 nan 0.000 0.435 23 T N 5.334 119.822 114.554 -0.109 0.000 2.933 23 T HA 0.599 4.949 4.350 -0.000 0.000 0.305 23 T C -0.930 173.743 174.700 -0.045 0.000 1.092 23 T CA -0.383 61.681 62.100 -0.062 0.000 1.008 23 T CB 1.405 70.272 68.868 -0.002 0.000 1.102 23 T HN 0.677 nan 8.240 nan 0.000 0.469 24 L N 2.565 123.762 121.223 -0.044 0.000 2.352 24 L HA 0.753 5.093 4.340 -0.000 0.000 0.269 24 L C 0.435 177.174 176.870 -0.219 0.000 1.034 24 L CA -1.073 53.670 54.840 -0.161 0.000 0.806 24 L CB 1.145 43.071 42.059 -0.222 0.000 1.244 24 L HN 0.381 nan 8.230 nan 0.000 0.447 25 R N 0.219 120.357 120.500 -0.603 0.000 2.764 25 R HA 0.712 5.051 4.340 -0.000 0.000 0.270 25 R C -1.784 173.888 176.300 -1.046 0.000 1.014 25 R CA -0.578 55.031 56.100 -0.817 0.000 0.904 25 R CB 2.235 31.863 30.300 -1.121 0.000 1.236 25 R HN 0.665 nan 8.270 nan 0.000 0.466 26 c N 0.629 118.724 118.600 -0.843 0.000 3.086 26 c HA 0.672 5.242 4.570 -0.000 0.000 0.311 26 c C 0.483 174.325 174.090 -0.413 0.000 1.260 26 c CA -0.370 55.532 56.329 -0.712 0.000 1.426 26 c CB 0.970 43.013 42.510 -0.778 0.000 1.826 26 c HN 1.151 nan 8.230 nan 0.000 0.474 33 Q N -0.018 119.508 119.800 -0.458 0.000 2.280 33 Q HA 0.630 4.969 4.340 -0.000 0.000 0.244 33 Q C 0.563 176.336 176.000 -0.378 0.000 0.847 33 Q CA 1.093 56.676 55.803 -0.366 0.000 0.945 33 Q CB -0.061 28.569 28.738 -0.180 0.000 1.115 33 Q HN 0.917 nan 8.270 nan 0.000 0.513 34 E N 0.131 120.105 120.200 -0.375 0.000 2.152 34 E HA 0.594 4.944 4.350 -0.000 0.000 0.285 34 E C -1.155 175.444 176.600 -0.001 0.000 1.043 34 E CA -0.590 55.728 56.400 -0.137 0.000 0.839 34 E CB -0.112 29.538 29.700 -0.084 0.000 1.069 34 E HN 0.623 nan 8.360 nan 0.000 0.399 35 Y N 1.400 121.830 120.300 0.217 0.000 2.354 35 Y HA 0.454 5.003 4.550 -0.000 0.000 0.330 35 Y C 0.418 176.415 175.900 0.161 0.000 1.011 35 Y CA -1.000 57.241 58.100 0.235 0.000 1.099 35 Y CB 2.366 40.983 38.460 0.262 0.000 1.179 35 Y HN 0.500 nan 8.280 nan 0.000 0.442 36 R N 2.625 123.242 120.500 0.196 0.000 2.664 36 R HA 0.691 5.031 4.340 -0.000 0.000 0.286 36 R C -1.804 174.310 176.300 -0.311 0.000 0.967 36 R CA -1.112 54.952 56.100 -0.061 0.000 0.933 36 R CB 2.111 32.295 30.300 -0.193 0.000 1.146 36 R HN 0.484 nan 8.270 nan 0.000 0.468 37 L N 3.416 124.473 121.223 -0.276 0.000 2.455 37 L HA 0.515 4.855 4.340 -0.000 0.000 0.264 37 L C -1.898 174.841 176.870 -0.218 0.000 0.968 37 L CA -0.730 53.850 54.840 -0.433 0.000 0.827 37 L CB 1.755 43.345 42.059 -0.781 0.000 1.317 37 L HN 0.644 nan 8.230 nan 0.000 0.407 38 Y N 1.905 122.000 120.300 -0.343 0.000 2.544 38 Y HA 0.687 5.237 4.550 -0.000 0.000 0.342 38 Y C -1.118 174.569 175.900 -0.355 0.000 1.062 38 Y CA -1.235 56.690 58.100 -0.291 0.000 1.023 38 Y CB 1.277 39.606 38.460 -0.218 0.000 1.308 38 Y HN 0.775 nan 8.280 nan 0.000 0.457 39 R N 3.517 123.817 120.500 -0.333 0.000 2.215 39 R HA 0.307 4.647 4.340 -0.000 0.000 0.336 39 R C -0.569 175.591 176.300 -0.233 0.000 0.996 39 R CA -0.291 55.438 56.100 -0.619 0.000 0.847 39 R CB 0.778 30.624 30.300 -0.756 0.000 1.127 39 R HN 0.948 nan 8.270 nan 0.000 0.465 40 E N 2.866 122.952 120.200 -0.190 0.000 2.478 40 E HA -0.117 4.232 4.350 -0.000 0.000 0.262 40 E C 0.175 176.745 176.600 -0.051 0.000 1.243 40 E CA -0.079 56.314 56.400 -0.011 0.000 1.039 40 E CB 0.343 30.038 29.700 -0.009 0.000 0.983 40 E HN 0.563 nan 8.360 nan 0.000 0.479 41 K N -0.717 119.682 120.400 -0.002 0.000 3.528 41 K HA -0.233 4.087 4.320 -0.000 0.000 0.287 41 K C 0.154 176.751 176.600 -0.004 0.000 0.947 41 K CA 1.904 58.191 56.287 0.001 0.000 1.184 41 K CB -0.862 31.641 32.500 0.005 0.000 1.474 41 K HN 0.610 nan 8.250 nan 0.000 0.435 42 K N 0.978 121.363 120.400 -0.025 0.000 2.575 42 K HA 0.059 4.378 4.320 -0.000 0.000 0.271 42 K C -0.771 175.805 176.600 -0.040 0.000 1.013 42 K CA 0.429 56.706 56.287 -0.017 0.000 0.939 42 K CB 1.309 33.813 32.500 0.006 0.000 1.328 42 K HN 0.093 nan 8.250 nan 0.000 0.450 43 T N 1.550 116.085 114.554 -0.031 0.000 2.882 43 T HA 0.134 4.483 4.350 -0.000 0.000 0.330 43 T C -0.090 174.579 174.700 -0.052 0.000 1.075 43 T CA 0.912 62.983 62.100 -0.047 0.000 1.129 43 T CB 0.091 68.938 68.868 -0.035 0.000 1.071 43 T HN 0.535 nan 8.240 nan 0.000 0.531 44 A N 6.056 128.824 122.820 -0.088 0.000 2.399 44 A HA 0.601 4.920 4.320 -0.000 0.000 0.327 44 A C -1.601 175.913 177.584 -0.116 0.000 1.367 44 A CA -1.488 50.527 52.037 -0.036 0.000 0.842 44 A CB 1.104 20.101 19.000 -0.005 0.000 1.142 44 A HN 0.701 nan 8.150 nan 0.000 0.495 45 P HA -0.180 nan 4.420 nan 0.000 0.219 45 P C 1.605 178.914 177.300 0.015 0.000 1.146 45 P CA 1.316 64.411 63.100 -0.009 0.000 0.808 45 P CB -0.034 31.686 31.700 0.034 0.000 0.779 46 W N 0.022 121.337 121.300 0.025 0.000 2.342 46 W HA -0.138 4.522 4.660 -0.000 0.000 0.297 46 W C 1.467 178.042 176.519 0.094 0.000 1.213 46 W CA 0.709 58.087 57.345 0.055 0.000 1.251 46 W CB -1.730 27.788 29.460 0.098 0.000 1.136 46 W HN -0.050 nan 8.180 nan 0.000 0.526 47 I N 2.444 122.497 120.570 -0.863 0.000 2.163 47 I HA -0.333 3.836 4.170 -0.000 0.000 0.243 47 I C 2.859 178.839 176.117 -0.229 0.000 1.085 47 I CA 2.851 63.685 61.300 -0.777 0.000 1.347 47 I CB -1.123 36.415 38.000 -0.769 0.000 1.044 47 I HN 0.044 nan 8.210 nan 0.000 0.408 48 T N -1.324 113.137 114.554 -0.155 0.000 2.977 48 T HA -0.153 4.197 4.350 -0.000 0.000 0.271 48 T C 1.823 176.513 174.700 -0.017 0.000 1.105 48 T CA 0.916 62.980 62.100 -0.061 0.000 1.116 48 T CB -0.364 68.478 68.868 -0.044 0.000 0.878 48 T HN 0.350 nan 8.240 nan 0.000 0.509 49 R N 0.105 120.614 120.500 0.016 0.000 2.310 49 R HA 0.279 4.619 4.340 -0.000 0.000 0.202 49 R C 0.057 176.387 176.300 0.049 0.000 0.933 49 R CA -0.198 55.931 56.100 0.048 0.000 1.054 49 R CB 0.078 30.432 30.300 0.090 0.000 0.985 49 R HN 0.380 nan 8.270 nan 0.000 0.489 50 I N 2.910 123.501 120.570 0.035 0.000 2.556 50 I HA 0.099 4.268 4.170 -0.000 0.000 0.284 50 I C -1.950 174.141 176.117 -0.044 0.000 1.114 50 I CA -2.806 58.496 61.300 0.003 0.000 1.418 50 I CB 0.170 38.132 38.000 -0.063 0.000 1.394 50 I HN -0.243 nan 8.210 nan 0.000 0.552 51 P HA 0.105 nan 4.420 nan 0.000 0.266 51 P C 0.777 178.034 177.300 -0.072 0.000 1.195 51 P CA 0.118 63.192 63.100 -0.044 0.000 0.768 51 P CB 0.484 32.163 31.700 -0.034 0.000 0.838 52 Q N 1.866 121.634 119.800 -0.052 0.000 2.443 52 Q HA -0.134 4.205 4.340 -0.000 0.000 0.213 52 Q C 1.946 177.912 176.000 -0.058 0.000 0.982 52 Q CA 2.175 57.947 55.803 -0.053 0.000 0.894 52 Q CB -1.545 27.175 28.738 -0.030 0.000 0.947 52 Q HN 0.689 nan 8.270 nan 0.000 0.480 53 E N 0.182 120.349 120.200 -0.054 0.000 2.418 53 E HA 0.192 4.542 4.350 -0.000 0.000 0.197 53 E C 1.858 178.421 176.600 -0.062 0.000 1.026 53 E CA 1.067 57.440 56.400 -0.045 0.000 0.862 53 E CB -0.358 29.323 29.700 -0.033 0.000 0.799 53 E HN 0.774 nan 8.360 nan 0.000 0.518 54 L N -0.950 120.209 121.223 -0.108 0.000 2.433 54 L HA 0.055 4.395 4.340 -0.000 0.000 0.200 54 L C 2.623 179.364 176.870 -0.215 0.000 1.059 54 L CA 0.430 55.171 54.840 -0.165 0.000 0.835 54 L CB -0.181 41.737 42.059 -0.235 0.000 1.076 54 L HN 0.203 nan 8.230 nan 0.000 0.481 55 V N 1.250 121.004 119.914 -0.267 0.000 2.370 55 V HA -0.368 3.752 4.120 -0.000 0.000 0.252 55 V C 3.136 179.271 176.094 0.068 0.000 1.068 55 V CA 2.591 64.784 62.300 -0.177 0.000 1.061 55 V CB -1.645 30.133 31.823 -0.074 0.000 0.656 55 V HN 0.570 nan 8.190 nan 0.000 0.455 56 K N 0.709 121.114 120.400 0.008 0.000 2.015 56 K HA -0.310 4.009 4.320 -0.000 0.000 0.216 56 K C 2.342 178.998 176.600 0.095 0.000 1.052 56 K CA 2.940 59.239 56.287 0.020 0.000 0.937 56 K CB -1.400 31.095 32.500 -0.009 0.000 0.719 56 K HN 0.644 nan 8.250 nan 0.000 0.446 57 K N -0.615 119.841 120.400 0.092 0.000 2.418 57 K HA 0.363 4.683 4.320 -0.000 0.000 0.195 57 K C 1.883 178.625 176.600 0.236 0.000 1.035 57 K CA 1.263 57.636 56.287 0.143 0.000 1.003 57 K CB -0.918 31.619 32.500 0.063 0.000 0.793 57 K HN 1.871 nan 8.250 nan 0.000 0.494 58 G N 0.896 109.845 108.800 0.249 0.000 2.212 58 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.255 58 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.255 58 G C -0.291 174.599 174.900 -0.015 0.000 1.062 58 G CA 0.232 45.387 45.100 0.092 0.000 0.815 58 G HN 0.630 nan 8.290 nan 0.000 0.497 59 Q N -0.800 118.881 119.800 -0.200 0.000 2.333 59 Q HA 0.649 4.989 4.340 -0.000 0.000 0.265 59 Q C -0.957 174.839 176.000 -0.340 0.000 0.989 59 Q CA -0.675 55.060 55.803 -0.113 0.000 0.842 59 Q CB 1.270 29.970 28.738 -0.063 0.000 1.262 59 Q HN 0.242 nan 8.270 nan 0.000 0.451 60 F N 3.946 123.878 119.950 -0.031 0.000 2.359 60 F HA 0.345 4.871 4.527 -0.000 0.000 0.369 60 F C -2.099 173.772 175.800 0.118 0.000 1.084 60 F CA -2.589 55.465 58.000 0.090 0.000 1.096 60 F CB 0.971 40.026 39.000 0.092 0.000 1.335 60 F HN 0.292 nan 8.300 nan 0.000 0.457 61 P HA 0.410 nan 4.420 nan 0.000 0.281 61 P C -0.533 176.721 177.300 -0.075 0.000 1.249 61 P CA -0.231 62.886 63.100 0.029 0.000 0.810 61 P CB 2.394 34.098 31.700 0.005 0.000 1.008 62 I N 3.219 123.647 120.570 -0.236 0.000 2.500 62 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 62 I C -1.902 174.060 176.117 -0.260 0.000 1.063 62 I CA -2.503 58.543 61.300 -0.424 0.000 1.062 62 I CB 2.591 40.105 38.000 -0.810 0.000 1.223 62 I HN 0.183 nan 8.210 nan 0.000 0.435 63 P HA -0.060 nan 4.420 nan 0.000 0.197 63 P C 0.213 177.443 177.300 -0.117 0.000 1.043 63 P CA 0.425 63.463 63.100 -0.105 0.000 0.815 63 P CB 0.243 31.908 31.700 -0.058 0.000 0.666 64 S N 0.228 115.877 115.700 -0.085 0.000 2.592 64 S HA 0.234 4.704 4.470 -0.000 0.000 0.305 64 S C 0.198 174.752 174.600 -0.077 0.000 1.118 64 S CA -0.788 57.368 58.200 -0.072 0.000 1.075 64 S CB -1.620 61.554 63.200 -0.043 0.000 1.107 64 S HN 0.101 nan 8.310 nan 0.000 0.503 65 I N 5.974 126.461 120.570 -0.139 0.000 2.845 65 I HA 0.111 4.280 4.170 -0.000 0.000 0.296 65 I C 0.375 176.485 176.117 -0.011 0.000 1.216 65 I CA 0.838 62.051 61.300 -0.145 0.000 1.438 65 I CB 0.494 38.352 38.000 -0.237 0.000 1.342 65 I HN 0.739 nan 8.210 nan 0.000 0.577 66 T N 4.873 119.479 114.554 0.087 0.000 2.896 66 T HA 0.256 4.605 4.350 -0.000 0.000 0.297 66 T C 0.990 175.531 174.700 -0.264 0.000 1.108 66 T CA -0.753 61.239 62.100 -0.180 0.000 1.004 66 T CB 1.115 69.703 68.868 -0.467 0.000 1.159 66 T HN 0.819 nan 8.240 nan 0.000 0.499 67 W N 1.247 122.556 121.300 0.014 0.000 2.296 67 W HA -0.235 4.424 4.660 -0.000 0.000 0.296 67 W C 0.928 177.448 176.519 0.002 0.000 1.220 67 W CA 1.676 59.042 57.345 0.036 0.000 1.223 67 W CB -1.276 28.218 29.460 0.057 0.000 1.139 67 W HN 0.884 nan 8.180 nan 0.000 0.534 68 E N 0.171 119.727 120.200 -1.073 0.000 2.086 68 E HA -0.296 4.053 4.350 -0.000 0.000 0.205 68 E C 2.053 178.487 176.600 -0.277 0.000 1.027 68 E CA 2.311 58.223 56.400 -0.813 0.000 0.830 68 E CB -0.737 28.301 29.700 -1.104 0.000 0.751 68 E HN 0.424 nan 8.360 nan 0.000 0.456 69 H N 0.560 119.504 119.070 -0.211 0.000 2.251 69 H HA -0.042 4.514 4.556 -0.000 0.000 0.294 69 H C 1.022 176.419 175.328 0.115 0.000 1.078 69 H CA 1.002 56.996 56.048 -0.089 0.000 1.246 69 H CB -0.917 28.600 29.762 -0.408 0.000 1.358 69 H HN 0.178 nan 8.280 nan 0.000 0.488 70 A N 1.578 124.508 122.820 0.183 0.000 2.517 70 A HA 0.189 4.509 4.320 -0.000 0.000 0.286 70 A C 1.154 178.733 177.584 -0.008 0.000 0.908 70 A CA 1.306 53.438 52.037 0.158 0.000 1.089 70 A CB -0.904 18.241 19.000 0.241 0.000 0.754 70 A HN 0.856 nan 8.150 nan 0.000 0.410 71 G N 1.787 110.371 108.800 -0.360 0.000 2.320 71 G HA2 0.406 4.365 3.960 -0.000 0.000 0.297 71 G HA3 0.406 4.365 3.960 -0.000 0.000 0.297 71 G C -0.715 173.709 174.900 -0.792 0.000 1.344 71 G CA -0.718 43.729 45.100 -1.088 0.000 0.851 71 G HN 0.870 nan 8.290 nan 0.000 0.567 72 R N -0.623 119.430 120.500 -0.745 0.000 2.441 72 R HA 0.625 4.965 4.340 -0.000 0.000 0.284 72 R C -1.189 174.896 176.300 -0.359 0.000 1.070 72 R CA -0.221 55.713 56.100 -0.276 0.000 1.047 72 R CB 0.601 30.802 30.300 -0.165 0.000 1.016 72 R HN 0.501 nan 8.270 nan 0.000 0.477 73 Y N 1.318 121.457 120.300 -0.268 0.000 2.504 73 Y HA 0.467 5.016 4.550 -0.000 0.000 0.344 73 Y C 0.075 175.716 175.900 -0.432 0.000 1.023 73 Y CA -0.924 56.953 58.100 -0.370 0.000 1.020 73 Y CB 1.846 40.131 38.460 -0.292 0.000 1.282 73 Y HN 0.374 nan 8.280 nan 0.000 0.454 74 R N 0.703 120.895 120.500 -0.513 0.000 2.888 74 R HA 0.835 5.175 4.340 -0.000 0.000 0.264 74 R C -1.612 174.391 176.300 -0.496 0.000 1.045 74 R CA -0.872 54.942 56.100 -0.477 0.000 0.962 74 R CB 2.404 32.392 30.300 -0.519 0.000 1.210 74 R HN 0.722 nan 8.270 nan 0.000 0.479 75 c N 1.694 120.084 118.600 -0.350 0.000 2.609 75 c HA 0.807 5.377 4.570 -0.000 0.000 0.313 75 c C -1.484 172.479 174.090 -0.212 0.000 1.175 75 c CA -0.331 55.764 56.329 -0.391 0.000 1.434 75 c CB 0.782 43.026 42.510 -0.444 0.000 2.005 75 c HN 0.843 nan 8.230 nan 0.000 0.471 76 Y N 3.039 123.236 120.300 -0.172 0.000 2.930 76 Y HA 0.866 5.416 4.550 -0.000 0.000 0.336 76 Y C -1.568 174.290 175.900 -0.070 0.000 1.416 76 Y CA -1.400 56.566 58.100 -0.223 0.000 1.091 76 Y CB 0.344 38.774 38.460 -0.050 0.000 1.631 76 Y HN 0.777 nan 8.280 nan 0.000 0.436 85 S N -1.440 114.334 115.700 0.124 0.000 3.642 85 S HA 0.957 5.427 4.470 -0.000 0.000 0.312 85 S C 0.146 174.758 174.600 0.020 0.000 1.117 85 S CA 0.452 58.745 58.200 0.154 0.000 1.104 85 S CB 0.899 64.347 63.200 0.413 0.000 1.397 85 S HN 2.166 nan 8.310 nan 0.000 0.756 86 E N -0.248 119.978 120.200 0.044 0.000 2.212 86 E HA 0.754 5.104 4.350 -0.000 0.000 0.268 86 E C -0.036 176.597 176.600 0.055 0.000 0.902 86 E CA -0.752 55.653 56.400 0.009 0.000 0.779 86 E CB 0.890 30.605 29.700 0.025 0.000 1.172 86 E HN 1.283 nan 8.360 nan 0.000 0.409 87 S N 0.992 116.747 115.700 0.092 0.000 2.537 87 S HA 0.437 4.907 4.470 -0.000 0.000 0.286 87 S C 0.896 175.542 174.600 0.077 0.000 1.299 87 S CA 0.280 58.603 58.200 0.204 0.000 1.067 87 S CB -0.364 62.990 63.200 0.256 0.000 0.864 87 S HN 1.577 nan 8.310 nan 0.000 0.494 88 S N 3.081 118.791 115.700 0.017 0.000 2.596 88 S HA 0.223 4.693 4.470 -0.000 0.000 0.260 88 S C -0.343 174.240 174.600 -0.028 0.000 1.336 88 S CA -0.647 57.531 58.200 -0.037 0.000 0.993 88 S CB 0.260 63.393 63.200 -0.112 0.000 0.923 88 S HN 0.654 nan 8.310 nan 0.000 0.567 89 D N 2.924 123.312 120.400 -0.020 0.000 2.423 89 D HA 0.190 4.830 4.640 -0.000 0.000 0.238 89 D C -2.010 174.271 176.300 -0.032 0.000 1.142 89 D CA -0.574 53.421 54.000 -0.008 0.000 0.884 89 D CB -0.095 40.711 40.800 0.009 0.000 1.199 89 D HN 0.490 nan 8.370 nan 0.000 0.438 90 P HA 0.021 nan 4.420 nan 0.000 0.269 90 P C -0.524 176.765 177.300 -0.017 0.000 1.209 90 P CA -0.429 62.650 63.100 -0.035 0.000 0.776 90 P CB 0.711 32.407 31.700 -0.006 0.000 0.876 91 L N 2.695 123.906 121.223 -0.021 0.000 2.342 91 L HA 0.330 4.670 4.340 -0.000 0.000 0.276 91 L C -0.175 176.730 176.870 0.060 0.000 0.997 91 L CA -0.333 54.506 54.840 -0.000 0.000 0.838 91 L CB 0.898 42.923 42.059 -0.058 0.000 1.224 91 L HN 0.186 nan 8.230 nan 0.000 0.416 92 E N 5.391 125.641 120.200 0.084 0.000 2.003 92 E HA 0.139 4.489 4.350 -0.000 0.000 0.279 92 E C -0.717 175.956 176.600 0.120 0.000 1.132 92 E CA -0.311 56.202 56.400 0.188 0.000 0.888 92 E CB 1.362 31.157 29.700 0.157 0.000 1.056 92 E HN 0.526 nan 8.360 nan 0.000 0.399 93 L N 4.362 125.666 121.223 0.135 0.000 2.261 93 L HA 0.150 4.490 4.340 -0.000 0.000 0.289 93 L C -0.884 176.025 176.870 0.065 0.000 1.059 93 L CA -0.494 54.350 54.840 0.007 0.000 0.816 93 L CB 0.932 42.927 42.059 -0.106 0.000 1.191 93 L HN 0.120 nan 8.230 nan 0.000 0.431 94 V N 6.055 125.883 119.914 -0.144 0.000 2.370 94 V HA 0.423 4.543 4.120 -0.000 0.000 0.283 94 V C -0.062 175.840 176.094 -0.320 0.000 1.023 94 V CA -0.754 61.317 62.300 -0.381 0.000 0.857 94 V CB 1.533 32.832 31.823 -0.874 0.000 0.985 94 V HN 0.485 nan 8.190 nan 0.000 0.443 95 V N 4.585 124.370 119.914 -0.214 0.000 2.481 95 V HA 0.671 4.790 4.120 -0.000 0.000 0.286 95 V C 0.557 176.638 176.094 -0.022 0.000 1.042 95 V CA -0.122 62.139 62.300 -0.066 0.000 0.928 95 V CB 1.641 33.507 31.823 0.072 0.000 0.986 95 V HN 1.063 nan 8.190 nan 0.000 0.462 96 T N -0.020 114.584 114.554 0.083 0.000 2.888 96 T HA 0.689 5.039 4.350 -0.000 0.000 0.288 96 T C 0.659 175.512 174.700 0.254 0.000 1.063 96 T CA -0.044 62.218 62.100 0.269 0.000 1.010 96 T CB 1.672 70.758 68.868 0.364 0.000 1.214 96 T HN 1.949 nan 8.240 nan 0.000 0.533 97 G N -0.268 108.719 108.800 0.313 0.000 2.246 97 G HA2 0.021 3.981 3.960 -0.000 0.000 0.273 97 G HA3 0.021 3.981 3.960 -0.000 0.000 0.273 97 G C 0.707 175.706 174.900 0.165 0.000 1.055 97 G CA 0.396 45.626 45.100 0.216 0.000 0.851 97 G HN 1.376 nan 8.290 nan 0.000 0.500 98 A N -1.069 121.865 122.820 0.191 0.000 1.881 98 A HA 0.628 4.948 4.320 -0.000 0.000 0.210 98 A C 0.987 178.498 177.584 -0.122 0.000 1.239 98 A CA 1.026 53.067 52.037 0.007 0.000 0.629 98 A CB 0.074 19.039 19.000 -0.059 0.000 0.906 98 A HN 0.602 nan 8.150 nan 0.000 0.460 99 Y N -0.376 120.044 120.300 0.200 0.000 2.392 99 Y HA 0.499 5.049 4.550 -0.000 0.000 0.323 99 Y C 0.784 176.776 175.900 0.154 0.000 1.291 99 Y CA -1.107 57.117 58.100 0.206 0.000 1.345 99 Y CB 0.293 38.953 38.460 0.335 0.000 1.320 99 Y HN 0.130 nan 8.280 nan 0.000 0.518 100 I N 2.093 122.850 120.570 0.311 0.000 2.948 100 I HA -0.068 4.102 4.170 -0.000 0.000 0.290 100 I C 0.302 176.520 176.117 0.167 0.000 1.226 100 I CA -0.127 61.291 61.300 0.196 0.000 1.413 100 I CB 0.517 38.623 38.000 0.175 0.000 1.352 100 I HN 0.622 nan 8.210 nan 0.000 0.597 101 K N 7.250 127.712 120.400 0.102 0.000 2.326 101 K HA 0.389 4.709 4.320 -0.000 0.000 0.275 101 K C -2.551 174.079 176.600 0.051 0.000 1.018 101 K CA -1.227 55.092 56.287 0.054 0.000 0.962 101 K CB 0.323 32.836 32.500 0.020 0.000 0.953 101 K HN 0.269 nan 8.250 nan 0.000 0.475 102 P HA 0.142 nan 4.420 nan 0.000 0.281 102 P C -0.854 176.458 177.300 0.021 0.000 1.281 102 P CA -0.582 62.551 63.100 0.055 0.000 0.811 102 P CB 1.003 32.753 31.700 0.084 0.000 1.154 103 T N 0.995 115.563 114.554 0.023 0.000 2.823 103 T HA 0.385 4.734 4.350 -0.000 0.000 0.279 103 T C -0.345 174.347 174.700 -0.014 0.000 0.998 103 T CA -0.319 61.781 62.100 0.000 0.000 0.994 103 T CB 0.582 69.452 68.868 0.003 0.000 0.960 103 T HN 0.206 nan 8.240 nan 0.000 0.448 104 L N 3.979 125.187 121.223 -0.025 0.000 2.282 104 L HA 0.717 5.057 4.340 -0.000 0.000 0.288 104 L C 0.056 176.905 176.870 -0.034 0.000 1.033 104 L CA -0.012 54.807 54.840 -0.035 0.000 0.807 104 L CB 0.964 42.999 42.059 -0.039 0.000 1.209 104 L HN 0.741 nan 8.230 nan 0.000 0.423 105 S N 4.068 119.744 115.700 -0.040 0.000 2.599 105 S HA 0.936 5.406 4.470 -0.000 0.000 0.294 105 S C -0.780 173.790 174.600 -0.050 0.000 1.094 105 S CA -0.295 57.882 58.200 -0.039 0.000 0.931 105 S CB 1.791 64.971 63.200 -0.033 0.000 1.093 105 S HN 1.062 nan 8.310 nan 0.000 0.488 106 A N 2.700 125.492 122.820 -0.048 0.000 2.316 106 A HA 0.594 4.914 4.320 -0.000 0.000 0.324 106 A C -0.375 177.179 177.584 -0.049 0.000 1.375 106 A CA -0.692 51.311 52.037 -0.057 0.000 0.882 106 A CB 0.419 19.388 19.000 -0.051 0.000 1.152 106 A HN 0.708 nan 8.150 nan 0.000 0.512 107 Q N 3.303 123.074 119.800 -0.050 0.000 2.294 107 Q HA 0.293 4.632 4.340 -0.000 0.000 0.257 107 Q C -1.959 174.011 176.000 -0.051 0.000 0.955 107 Q CA -1.714 54.061 55.803 -0.046 0.000 0.936 107 Q CB 1.853 30.564 28.738 -0.045 0.000 1.188 107 Q HN 0.600 nan 8.270 nan 0.000 0.420 108 P HA 0.049 nan 4.420 nan 0.000 0.281 108 P C -0.456 176.822 177.300 -0.037 0.000 1.291 108 P CA 0.166 63.243 63.100 -0.039 0.000 0.906 108 P CB 0.912 32.590 31.700 -0.037 0.000 1.388 109 S N -0.751 114.925 115.700 -0.040 0.000 2.571 109 S HA 0.546 5.015 4.470 -0.000 0.000 0.284 109 S C -2.609 171.967 174.600 -0.039 0.000 1.128 109 S CA -1.390 56.788 58.200 -0.037 0.000 0.970 109 S CB 1.991 65.171 63.200 -0.033 0.000 1.039 109 S HN -0.305 nan 8.310 nan 0.000 0.485 110 P HA 0.077 nan 4.420 nan 0.000 0.234 110 P C -0.373 176.910 177.300 -0.027 0.000 1.167 110 P CA 0.480 63.560 63.100 -0.032 0.000 0.763 110 P CB 0.058 31.737 31.700 -0.035 0.000 0.835 111 V N 1.217 121.114 119.914 -0.029 0.000 2.328 111 V HA 0.254 4.374 4.120 -0.000 0.000 0.278 111 V C 0.257 176.331 176.094 -0.033 0.000 1.021 111 V CA -0.768 61.517 62.300 -0.025 0.000 0.838 111 V CB 1.308 33.118 31.823 -0.021 0.000 0.999 111 V HN -0.151 nan 8.190 nan 0.000 0.447 112 V N 2.228 122.118 119.914 -0.040 0.000 2.864 112 V HA 0.675 4.795 4.120 -0.000 0.000 0.314 112 V C -0.130 175.937 176.094 -0.045 0.000 1.073 112 V CA -1.082 61.185 62.300 -0.055 0.000 0.956 112 V CB 2.112 33.880 31.823 -0.091 0.000 1.023 112 V HN 0.677 nan 8.190 nan 0.000 0.435 113 N N 1.644 120.319 118.700 -0.042 0.000 2.508 113 N HA 0.099 4.839 4.740 -0.000 0.000 0.264 113 N C 0.355 175.845 175.510 -0.033 0.000 1.216 113 N CA 0.038 53.071 53.050 -0.028 0.000 0.943 113 N CB 1.365 39.839 38.487 -0.023 0.000 1.113 113 N HN 0.933 nan 8.380 nan 0.000 0.447 114 S N 0.972 116.665 115.700 -0.011 0.000 2.811 114 S HA 0.178 4.648 4.470 -0.000 0.000 0.325 114 S C 0.720 175.312 174.600 -0.013 0.000 1.224 114 S CA 0.445 58.646 58.200 0.000 0.000 1.125 114 S CB -1.207 62.008 63.200 0.024 0.000 0.867 114 S HN 0.836 nan 8.310 nan 0.000 0.512 115 G N 3.178 111.956 108.800 -0.036 0.000 2.929 115 G HA2 0.363 4.322 3.960 -0.000 0.000 0.335 115 G HA3 0.363 4.322 3.960 -0.000 0.000 0.335 115 G C 0.034 174.897 174.900 -0.061 0.000 1.054 115 G CA -0.324 44.753 45.100 -0.038 0.000 1.067 115 G HN 1.622 nan 8.290 nan 0.000 0.472 116 G N 1.288 110.028 108.800 -0.101 0.000 2.633 116 G HA2 0.549 4.509 3.960 -0.000 0.000 0.299 116 G HA3 0.549 4.509 3.960 -0.000 0.000 0.299 116 G C -0.623 174.200 174.900 -0.129 0.000 1.501 116 G CA -0.800 44.243 45.100 -0.096 0.000 0.887 116 G HN 0.554 nan 8.290 nan 0.000 0.561 117 N N -0.357 118.287 118.700 -0.093 0.000 2.525 117 N HA 0.537 5.277 4.740 -0.000 0.000 0.271 117 N C -0.171 175.280 175.510 -0.098 0.000 1.194 117 N CA -0.073 52.922 53.050 -0.093 0.000 0.964 117 N CB 2.365 40.818 38.487 -0.056 0.000 1.126 117 N HN 0.508 nan 8.380 nan 0.000 0.452 118 V N 0.528 120.379 119.914 -0.104 0.000 3.149 118 V HA 0.571 4.691 4.120 -0.000 0.000 0.310 118 V C -1.067 174.981 176.094 -0.076 0.000 1.353 118 V CA -0.270 61.973 62.300 -0.095 0.000 1.040 118 V CB 2.177 33.928 31.823 -0.120 0.000 1.136 118 V HN 0.699 nan 8.190 nan 0.000 0.477 119 T N 3.165 117.673 114.554 -0.077 0.000 3.143 119 T HA 0.506 4.856 4.350 -0.000 0.000 0.312 119 T C -1.377 173.290 174.700 -0.056 0.000 0.986 119 T CA -0.275 61.793 62.100 -0.054 0.000 1.024 119 T CB 0.947 69.781 68.868 -0.055 0.000 1.030 119 T HN 0.468 nan 8.240 nan 0.000 0.448 120 L N 2.703 123.909 121.223 -0.028 0.000 2.352 120 L HA 0.613 4.953 4.340 -0.000 0.000 0.269 120 L C 0.268 177.184 176.870 0.077 0.000 1.034 120 L CA -0.487 54.325 54.840 -0.047 0.000 0.806 120 L CB 1.576 43.511 42.059 -0.207 0.000 1.244 120 L HN 0.713 nan 8.230 nan 0.000 0.447 121 Q N 1.560 121.378 119.800 0.030 0.000 2.589 121 Q HA 0.167 4.507 4.340 -0.000 0.000 0.245 121 Q C -1.433 174.556 176.000 -0.018 0.000 0.931 121 Q CA -0.317 55.500 55.803 0.023 0.000 0.730 121 Q CB 1.648 30.374 28.738 -0.020 0.000 1.315 121 Q HN 0.737 nan 8.270 nan 0.000 0.469 122 c N 3.898 122.501 118.600 0.005 0.000 2.520 122 c HA 0.276 4.846 4.570 -0.000 0.000 0.369 122 c C 0.153 174.107 174.090 -0.226 0.000 1.244 122 c CA -0.028 56.267 56.329 -0.056 0.000 1.677 122 c CB -0.786 41.763 42.510 0.065 0.000 2.324 122 c HN 0.853 nan 8.230 nan 0.000 0.557 123 D N 3.695 124.031 120.400 -0.106 0.000 2.229 123 D HA 0.563 5.203 4.640 -0.000 0.000 0.249 123 D C -0.484 175.833 176.300 0.028 0.000 1.027 123 D CA 0.014 53.960 54.000 -0.089 0.000 0.923 123 D CB 1.493 42.263 40.800 -0.048 0.000 1.174 123 D HN 0.572 nan 8.370 nan 0.000 0.443 124 S N 0.784 116.541 115.700 0.094 0.000 2.569 124 S HA 0.218 4.688 4.470 -0.000 0.000 0.280 124 S C 0.242 174.920 174.600 0.131 0.000 1.111 124 S CA -0.540 57.767 58.200 0.178 0.000 0.887 124 S CB 1.582 64.991 63.200 0.348 0.000 1.095 124 S HN 0.612 nan 8.310 nan 0.000 0.476 125 Q N 1.898 121.772 119.800 0.122 0.000 2.391 125 Q HA 0.280 4.620 4.340 -0.000 0.000 0.211 125 Q C 0.012 176.069 176.000 0.094 0.000 0.908 125 Q CA 0.303 56.158 55.803 0.087 0.000 0.920 125 Q CB -0.064 28.716 28.738 0.070 0.000 1.056 125 Q HN 0.424 nan 8.270 nan 0.000 0.523 126 V N 2.003 122.009 119.914 0.153 0.000 2.686 126 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 126 V C 0.288 176.420 176.094 0.062 0.000 1.057 126 V CA -0.503 61.864 62.300 0.111 0.000 1.012 126 V CB 1.305 33.259 31.823 0.219 0.000 1.006 126 V HN 0.369 nan 8.190 nan 0.000 0.477 127 A N 4.570 127.321 122.820 -0.115 0.000 2.438 127 A HA 0.635 4.954 4.320 -0.000 0.000 0.280 127 A C -0.723 176.668 177.584 -0.322 0.000 1.160 127 A CA 0.274 52.227 52.037 -0.140 0.000 0.821 127 A CB -0.624 18.281 19.000 -0.159 0.000 1.101 127 A HN 0.637 nan 8.150 nan 0.000 0.515 128 F N 0.552 120.426 119.950 -0.128 0.000 2.643 128 F HA 0.399 4.925 4.527 -0.000 0.000 0.314 128 F C 0.550 176.189 175.800 -0.268 0.000 1.096 128 F CA -0.559 57.279 58.000 -0.271 0.000 0.953 128 F CB 2.457 41.181 39.000 -0.460 0.000 1.345 128 F HN 0.663 nan 8.300 nan 0.000 0.468 129 D N -0.069 120.273 120.400 -0.098 0.000 2.563 129 D HA 0.309 4.949 4.640 -0.000 0.000 0.237 129 D C -0.080 176.050 176.300 -0.283 0.000 1.282 129 D CA 0.115 54.043 54.000 -0.120 0.000 0.816 129 D CB 1.074 41.847 40.800 -0.046 0.000 1.066 129 D HN 0.601 nan 8.370 nan 0.000 0.501 130 G N 0.093 108.412 108.800 -0.802 0.000 2.766 130 G HA2 0.499 4.459 3.960 -0.000 0.000 0.297 130 G HA3 0.499 4.459 3.960 -0.000 0.000 0.297 130 G C -1.785 172.171 174.900 -1.574 0.000 1.431 130 G CA -0.713 43.767 45.100 -1.033 0.000 1.042 130 G HN 0.004 nan 8.290 nan 0.000 0.542 131 F N 0.925 120.553 119.950 -0.536 0.000 2.603 131 F HA 0.726 5.253 4.527 -0.000 0.000 0.317 131 F C 0.049 175.854 175.800 0.008 0.000 1.066 131 F CA -1.179 56.659 58.000 -0.269 0.000 0.941 131 F CB 2.257 41.219 39.000 -0.064 0.000 1.291 131 F HN 0.197 nan 8.300 nan 0.000 0.472 132 I N 2.520 123.216 120.570 0.210 0.000 2.785 132 I HA 0.546 4.716 4.170 -0.000 0.000 0.302 132 I C -1.455 174.748 176.117 0.143 0.000 1.069 132 I CA -0.930 60.456 61.300 0.144 0.000 1.045 132 I CB 2.188 40.005 38.000 -0.305 0.000 1.236 132 I HN 0.471 nan 8.210 nan 0.000 0.429 133 L N 5.025 126.251 121.223 0.005 0.000 2.441 133 L HA 0.581 4.921 4.340 -0.000 0.000 0.270 133 L C -1.378 175.513 176.870 0.034 0.000 0.973 133 L CA 0.098 54.805 54.840 -0.223 0.000 0.842 133 L CB 1.315 42.721 42.059 -1.088 0.000 1.239 133 L HN 0.687 nan 8.230 nan 0.000 0.406 134 c N 3.686 122.379 118.600 0.155 0.000 2.364 134 c HA 0.475 5.044 4.570 -0.000 0.000 0.324 134 c C -0.088 174.071 174.090 0.115 0.000 1.234 134 c CA -1.189 55.235 56.329 0.158 0.000 1.417 134 c CB 1.181 43.799 42.510 0.179 0.000 2.101 134 c HN 0.746 nan 8.230 nan 0.000 0.466 135 K N 2.516 122.905 120.400 -0.019 0.000 2.382 135 K HA 0.040 4.360 4.320 -0.000 0.000 0.286 135 K C 0.918 177.414 176.600 -0.174 0.000 1.062 135 K CA 0.124 56.215 56.287 -0.327 0.000 1.000 135 K CB 0.762 33.010 32.500 -0.420 0.000 0.954 135 K HN 0.619 nan 8.250 nan 0.000 0.470 136 E N 1.807 121.940 120.200 -0.113 0.000 2.106 136 E HA -0.087 4.262 4.350 -0.000 0.000 0.192 136 E C 0.994 177.517 176.600 -0.129 0.000 0.984 136 E CA 0.499 56.875 56.400 -0.041 0.000 0.806 136 E CB -0.103 29.631 29.700 0.055 0.000 0.750 136 E HN 0.761 nan 8.360 nan 0.000 0.458 137 G N 3.004 111.649 108.800 -0.257 0.000 2.255 137 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.267 137 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.267 137 G C 0.313 175.024 174.900 -0.315 0.000 1.177 137 G CA -0.159 44.695 45.100 -0.409 0.000 1.027 137 G HN -0.024 nan 8.290 nan 0.000 0.437 142 P HA -0.002 nan 4.420 nan 0.000 0.264 142 P C -1.343 175.945 177.300 -0.020 0.000 1.183 142 P CA 0.524 63.603 63.100 -0.035 0.000 0.763 142 P CB 0.442 32.111 31.700 -0.051 0.000 0.807 143 Q N 1.511 121.306 119.800 -0.008 0.000 2.310 143 Q HA 0.445 4.784 4.340 -0.000 0.000 0.270 143 Q C -0.704 175.328 176.000 0.053 0.000 1.025 143 Q CA -0.573 55.241 55.803 0.017 0.000 0.772 143 Q CB 1.382 30.118 28.738 -0.004 0.000 1.253 143 Q HN 0.461 nan 8.270 nan 0.000 0.450 144 c N 1.325 119.972 118.600 0.078 0.000 2.560 144 c HA 0.854 5.424 4.570 -0.000 0.000 0.359 144 c C -0.824 173.347 174.090 0.135 0.000 2.885 144 c CA -0.647 55.746 56.329 0.107 0.000 1.861 144 c CB 0.802 43.373 42.510 0.101 0.000 2.588 144 c HN 0.827 nan 8.230 nan 0.000 0.397 145 L N 1.733 123.051 121.223 0.159 0.000 3.349 145 L HA 0.368 4.708 4.340 -0.000 0.000 0.265 145 L C -1.359 175.695 176.870 0.307 0.000 0.964 145 L CA -0.138 54.836 54.840 0.222 0.000 1.103 145 L CB 0.543 42.764 42.059 0.271 0.000 1.838 145 L HN 0.794 nan 8.230 nan 0.000 0.527 146 N N 2.600 121.450 118.700 0.250 0.000 2.495 146 N HA 0.753 5.492 4.740 -0.000 0.000 0.280 146 N C -1.201 174.429 175.510 0.200 0.000 1.168 146 N CA 0.253 53.451 53.050 0.247 0.000 0.978 146 N CB 1.832 40.432 38.487 0.188 0.000 1.191 146 N HN 0.747 nan 8.380 nan 0.000 0.497 147 S N 0.219 115.996 115.700 0.128 0.000 2.588 147 S HA 0.391 4.860 4.470 -0.000 0.000 0.269 147 S C -1.643 172.948 174.600 -0.014 0.000 1.157 147 S CA -0.633 57.516 58.200 -0.085 0.000 0.824 147 S CB 1.152 63.983 63.200 -0.615 0.000 1.126 147 S HN 0.613 nan 8.310 nan 0.000 0.464 148 Q N 0.957 120.724 119.800 -0.055 0.000 2.359 148 Q HA 0.554 4.894 4.340 -0.000 0.000 0.275 148 Q C -2.702 173.269 176.000 -0.048 0.000 1.082 148 Q CA -2.338 53.467 55.803 0.004 0.000 0.849 148 Q CB 1.484 30.222 28.738 -0.000 0.000 1.377 148 Q HN 0.377 nan 8.270 nan 0.000 0.452 149 P HA 0.061 nan 4.420 nan 0.000 0.287 149 P C -0.374 176.795 177.300 -0.219 0.000 1.294 149 P CA -0.151 62.828 63.100 -0.202 0.000 0.776 149 P CB 0.478 32.140 31.700 -0.063 0.000 0.889 150 H N 2.151 121.167 119.070 -0.090 0.000 2.470 150 H HA 0.169 4.725 4.556 -0.001 0.000 0.289 150 H C 0.607 175.905 175.328 -0.050 0.000 1.033 150 H CA 0.129 56.134 56.048 -0.072 0.000 1.331 150 H CB -0.360 29.349 29.762 -0.088 0.000 1.414 150 H HN 0.335 nan 8.280 nan 0.000 0.545 151 A N 1.334 124.025 122.820 -0.215 0.000 2.240 151 A HA 0.416 4.736 4.320 -0.000 0.000 0.292 151 A C 1.479 179.018 177.584 -0.076 0.000 1.121 151 A CA -0.504 51.486 52.037 -0.079 0.000 0.851 151 A CB 1.247 20.188 19.000 -0.099 0.000 1.167 151 A HN 0.308 nan 8.150 nan 0.000 0.503 152 R N -0.965 119.510 120.500 -0.042 0.000 2.164 152 R HA 0.087 4.427 4.340 -0.000 0.000 0.198 152 R C 1.961 178.242 176.300 -0.032 0.000 1.028 152 R CA 0.847 56.928 56.100 -0.032 0.000 1.083 152 R CB 0.060 30.349 30.300 -0.018 0.000 1.026 152 R HN 0.815 nan 8.270 nan 0.000 0.514 153 G N 0.370 109.153 108.800 -0.029 0.000 2.572 153 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.216 153 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.216 153 G C 0.489 175.371 174.900 -0.029 0.000 1.133 153 G CA 0.311 45.396 45.100 -0.025 0.000 0.791 153 G HN 0.306 nan 8.290 nan 0.000 0.538 154 S N 0.113 115.785 115.700 -0.047 0.000 2.586 154 S HA 0.460 4.930 4.470 -0.000 0.000 0.274 154 S C 0.451 175.020 174.600 -0.052 0.000 1.281 154 S CA 0.340 58.504 58.200 -0.061 0.000 1.035 154 S CB 1.600 64.735 63.200 -0.107 0.000 0.962 154 S HN 0.438 nan 8.310 nan 0.000 0.512 155 S N 3.283 118.983 115.700 0.001 0.000 2.143 155 S HA 0.437 4.907 4.470 -0.000 0.000 0.188 155 S C -0.328 174.299 174.600 0.046 0.000 1.431 155 S CA -0.851 57.441 58.200 0.152 0.000 1.253 155 S CB -0.285 63.060 63.200 0.241 0.000 1.137 155 S HN 0.783 nan 8.310 nan 0.000 0.457 156 R N 1.338 121.671 120.500 -0.277 0.000 2.435 156 R HA 0.703 5.043 4.340 -0.000 0.000 0.308 156 R C -0.589 175.294 176.300 -0.696 0.000 0.975 156 R CA -0.199 55.619 56.100 -0.470 0.000 0.867 156 R CB 1.467 31.615 30.300 -0.253 0.000 1.171 156 R HN 0.598 nan 8.270 nan 0.000 0.470 157 A N 4.908 127.107 122.820 -1.035 0.000 2.295 157 A HA 0.643 4.963 4.320 -0.000 0.000 0.318 157 A C -0.622 176.721 177.584 -0.402 0.000 1.134 157 A CA -0.607 50.978 52.037 -0.754 0.000 0.827 157 A CB 0.821 19.242 19.000 -0.964 0.000 1.136 157 A HN 0.542 nan 8.150 nan 0.000 0.493 158 I N 0.406 120.754 120.570 -0.369 0.000 2.646 158 I HA 0.549 4.718 4.170 -0.000 0.000 0.299 158 I C -1.358 174.455 176.117 -0.506 0.000 1.036 158 I CA -0.459 60.691 61.300 -0.249 0.000 1.074 158 I CB 1.561 39.486 38.000 -0.125 0.000 1.258 158 I HN 0.535 nan 8.210 nan 0.000 0.430 159 F N 2.267 122.166 119.950 -0.085 0.000 2.557 159 F HA 0.345 4.871 4.527 -0.000 0.000 0.316 159 F C 0.484 176.231 175.800 -0.088 0.000 1.141 159 F CA -0.732 57.224 58.000 -0.073 0.000 0.922 159 F CB 1.905 40.854 39.000 -0.085 0.000 1.194 159 F HN 0.274 nan 8.300 nan 0.000 0.443 160 S N 1.841 117.596 115.700 0.092 0.000 2.586 160 S HA 0.833 5.302 4.470 -0.000 0.000 0.274 160 S C -0.844 173.781 174.600 0.043 0.000 1.281 160 S CA -0.299 57.917 58.200 0.027 0.000 1.035 160 S CB 0.859 64.061 63.200 0.004 0.000 0.962 160 S HN 0.445 nan 8.310 nan 0.000 0.512 161 V N 3.422 123.326 119.914 -0.017 0.000 2.888 161 V HA 0.852 4.972 4.120 -0.000 0.000 0.309 161 V C 0.661 176.690 176.094 -0.108 0.000 1.114 161 V CA 0.391 62.679 62.300 -0.021 0.000 0.940 161 V CB 1.219 32.995 31.823 -0.078 0.000 1.021 161 V HN 1.357 nan 8.190 nan 0.000 0.426 162 G N 5.482 114.230 108.800 -0.087 0.000 2.384 162 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.200 162 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.200 162 G C -3.053 171.832 174.900 -0.026 0.000 1.205 162 G CA -0.540 44.412 45.100 -0.247 0.000 1.116 162 G HN 0.684 nan 8.290 nan 0.000 0.547 163 P HA 0.487 nan 4.420 nan 0.000 0.275 163 P C 0.767 177.911 177.300 -0.260 0.000 1.227 163 P CA -0.137 62.877 63.100 -0.143 0.000 0.781 163 P CB 1.042 32.709 31.700 -0.055 0.000 0.906 164 V N 0.275 119.896 119.914 -0.488 0.000 3.816 164 V HA 0.644 4.764 4.120 -0.000 0.000 0.281 164 V C 0.250 176.290 176.094 -0.090 0.000 1.027 164 V CA -0.131 61.759 62.300 -0.684 0.000 1.032 164 V CB 0.276 31.628 31.823 -0.784 0.000 1.226 164 V HN 0.841 nan 8.190 nan 0.000 0.448 165 S N -2.329 113.443 115.700 0.120 0.000 2.680 165 S HA 0.410 4.880 4.470 -0.000 0.000 0.284 165 S C -2.752 172.019 174.600 0.284 0.000 1.055 165 S CA -0.458 57.863 58.200 0.203 0.000 0.849 165 S CB 1.098 64.437 63.200 0.232 0.000 1.068 165 S HN 0.455 nan 8.310 nan 0.000 0.453 166 P HA 0.125 nan 4.420 nan 0.000 0.225 166 P C 1.062 178.452 177.300 0.150 0.000 1.156 166 P CA 0.726 63.927 63.100 0.168 0.000 0.787 166 P CB -0.047 31.717 31.700 0.107 0.000 0.802 167 S N -0.172 115.607 115.700 0.131 0.000 2.571 167 S HA -0.075 4.395 4.470 -0.000 0.000 0.245 167 S C 0.616 175.242 174.600 0.043 0.000 0.976 167 S CA 0.630 58.877 58.200 0.078 0.000 0.954 167 S CB -0.790 62.452 63.200 0.069 0.000 0.756 167 S HN 0.323 nan 8.310 nan 0.000 0.535 168 R N 0.695 121.240 120.500 0.074 0.000 2.633 168 R HA 0.309 4.649 4.340 -0.000 0.000 0.255 168 R C -1.427 174.840 176.300 -0.054 0.000 1.106 168 R CA -1.091 54.959 56.100 -0.083 0.000 0.959 168 R CB 0.933 31.087 30.300 -0.243 0.000 1.259 168 R HN 0.154 nan 8.270 nan 0.000 0.453 169 R N 1.111 121.502 120.500 -0.180 0.000 2.248 169 R HA 0.255 4.595 4.340 -0.000 0.000 0.328 169 R C -1.254 174.910 176.300 -0.226 0.000 1.067 169 R CA -0.378 55.673 56.100 -0.081 0.000 0.924 169 R CB 0.379 30.450 30.300 -0.382 0.000 1.013 169 R HN 0.565 nan 8.270 nan 0.000 0.454 170 W N 4.688 126.094 121.300 0.176 0.000 2.228 170 W HA 0.296 4.956 4.660 -0.000 0.000 0.364 170 W C -0.935 175.846 176.519 0.437 0.000 0.917 170 W CA -0.440 56.996 57.345 0.151 0.000 1.513 170 W CB 0.328 29.934 29.460 0.244 0.000 1.494 170 W HN 0.531 nan 8.180 nan 0.000 0.346 171 W N 2.777 124.025 121.300 -0.086 0.000 2.666 171 W HA 0.539 5.199 4.660 -0.000 0.000 0.334 171 W C -0.644 175.758 176.519 -0.194 0.000 1.051 171 W CA -2.140 55.201 57.345 -0.007 0.000 1.224 171 W CB 0.085 29.538 29.460 -0.013 0.000 1.405 171 W HN 0.120 nan 8.180 nan 0.000 0.513 172 Y N 0.363 120.803 120.300 0.232 0.000 2.698 172 Y HA 0.784 5.334 4.550 -0.000 0.000 0.332 172 Y C 0.298 176.225 175.900 0.046 0.000 1.119 172 Y CA -1.699 56.465 58.100 0.106 0.000 1.109 172 Y CB 1.805 40.284 38.460 0.032 0.000 1.308 172 Y HN 0.199 nan 8.280 nan 0.000 0.499 173 R N -0.045 120.570 120.500 0.192 0.000 2.663 173 R HA 0.706 5.045 4.340 -0.000 0.000 0.267 173 R C -1.759 174.509 176.300 -0.053 0.000 1.038 173 R CA -0.664 55.448 56.100 0.020 0.000 0.886 173 R CB 2.053 32.345 30.300 -0.013 0.000 1.249 173 R HN 0.949 nan 8.270 nan 0.000 0.463 174 c N -0.764 117.711 118.600 -0.208 0.000 3.108 174 c HA 0.843 5.413 4.570 -0.000 0.000 0.321 174 c C -1.354 172.493 174.090 -0.404 0.000 1.357 174 c CA -1.011 55.217 56.329 -0.169 0.000 1.562 174 c CB 1.066 43.537 42.510 -0.065 0.000 2.003 174 c HN 0.762 nan 8.230 nan 0.000 0.460 175 Y N -0.199 120.047 120.300 -0.090 0.000 2.524 175 Y HA 0.716 5.265 4.550 -0.000 0.000 0.347 175 Y C 0.287 176.004 175.900 -0.304 0.000 1.005 175 Y CA -0.277 57.701 58.100 -0.203 0.000 1.025 175 Y CB 2.044 40.240 38.460 -0.441 0.000 1.275 175 Y HN 1.133 nan 8.280 nan 0.000 0.460 176 A N 2.414 125.047 122.820 -0.312 0.000 2.342 176 A HA 0.870 5.190 4.320 -0.000 0.000 0.323 176 A C -1.782 175.153 177.584 -1.082 0.000 1.125 176 A CA -0.609 50.900 52.037 -0.881 0.000 0.785 176 A CB 0.681 19.192 19.000 -0.816 0.000 1.221 176 A HN 0.771 nan 8.150 nan 0.000 0.463 177 Y N -0.470 119.128 120.300 -1.172 0.000 2.689 177 Y HA 0.700 5.250 4.550 -0.000 0.000 0.333 177 Y C -1.425 174.342 175.900 -0.222 0.000 1.208 177 Y CA -1.857 55.819 58.100 -0.707 0.000 1.055 177 Y CB 0.954 39.301 38.460 -0.188 0.000 1.304 177 Y HN 0.556 nan 8.280 nan 0.000 0.455 178 D N 0.727 121.404 120.400 0.462 0.000 2.381 178 D HA 0.273 4.913 4.640 -0.000 0.000 0.235 178 D C 0.870 177.407 176.300 0.395 0.000 1.068 178 D CA 0.037 54.260 54.000 0.371 0.000 0.832 178 D CB 1.811 42.746 40.800 0.224 0.000 1.101 178 D HN 0.795 nan 8.370 nan 0.000 0.515 179 S N 3.522 119.424 115.700 0.337 0.000 2.434 179 S HA -0.319 4.150 4.470 -0.000 0.000 0.243 179 S C 1.228 175.933 174.600 0.175 0.000 1.045 179 S CA 1.065 59.437 58.200 0.287 0.000 1.019 179 S CB -0.475 62.832 63.200 0.178 0.000 0.811 179 S HN 0.532 nan 8.310 nan 0.000 0.485 180 N N 1.324 120.112 118.700 0.147 0.000 2.410 180 N HA 0.346 5.086 4.740 -0.000 0.000 0.231 180 N C -0.881 174.708 175.510 0.133 0.000 1.172 180 N CA 0.055 53.171 53.050 0.110 0.000 0.849 180 N CB 0.132 38.660 38.487 0.068 0.000 1.116 180 N HN 0.303 nan 8.380 nan 0.000 0.485 181 S N -0.943 114.858 115.700 0.168 0.000 3.275 181 S HA 0.071 4.540 4.470 -0.000 0.000 0.130 181 S C -2.489 172.214 174.600 0.171 0.000 0.772 181 S CA -0.535 57.788 58.200 0.204 0.000 0.791 181 S CB 0.262 63.593 63.200 0.218 0.000 1.421 181 S HN 0.043 nan 8.310 nan 0.000 0.596 182 P HA 0.158 nan 4.420 nan 0.000 0.235 182 P C 0.552 177.631 177.300 -0.368 0.000 1.177 182 P CA 0.655 63.572 63.100 -0.304 0.000 0.785 182 P CB -0.027 31.345 31.700 -0.548 0.000 0.885 183 Y N -0.101 120.130 120.300 -0.115 0.000 2.462 183 Y HA 0.126 4.676 4.550 -0.000 0.000 0.293 183 Y C 0.741 176.524 175.900 -0.194 0.000 1.195 183 Y CA 0.149 58.087 58.100 -0.269 0.000 1.276 183 Y CB -0.253 38.138 38.460 -0.115 0.000 1.082 183 Y HN -0.087 nan 8.280 nan 0.000 0.514 184 E N 0.376 120.652 120.200 0.126 0.000 2.149 184 E HA 0.107 4.456 4.350 -0.000 0.000 0.255 184 E C -1.150 175.776 176.600 0.542 0.000 0.888 184 E CA -0.452 56.151 56.400 0.340 0.000 0.742 184 E CB 0.667 30.638 29.700 0.453 0.000 1.164 184 E HN 0.177 nan 8.360 nan 0.000 0.422 185 W N 1.070 122.508 121.300 0.230 0.000 2.655 185 W HA 0.279 4.939 4.660 -0.000 0.000 0.358 185 W C 0.932 177.644 176.519 0.321 0.000 1.100 185 W CA -1.250 56.217 57.345 0.204 0.000 1.195 185 W CB 0.951 30.482 29.460 0.119 0.000 1.403 185 W HN 0.294 nan 8.180 nan 0.000 0.589 186 S N 0.344 116.309 115.700 0.441 0.000 2.652 186 S HA 0.629 5.099 4.470 -0.000 0.000 0.267 186 S C -0.085 174.731 174.600 0.359 0.000 1.201 186 S CA -0.690 57.715 58.200 0.342 0.000 0.996 186 S CB 0.343 63.566 63.200 0.037 0.000 1.054 186 S HN 0.330 nan 8.310 nan 0.000 0.561 187 L N 2.308 123.662 121.223 0.219 0.000 2.452 187 L HA 0.369 4.708 4.340 -0.000 0.000 0.267 187 L C -1.796 175.050 176.870 -0.040 0.000 1.188 187 L CA -1.978 52.951 54.840 0.148 0.000 0.821 187 L CB 0.374 42.493 42.059 0.099 0.000 1.102 187 L HN 0.563 nan 8.230 nan 0.000 0.470 188 P HA 0.073 nan 4.420 nan 0.000 0.274 188 P C -0.732 176.384 177.300 -0.307 0.000 1.237 188 P CA -0.490 62.209 63.100 -0.668 0.000 0.793 188 P CB 1.105 32.510 31.700 -0.492 0.000 0.977 189 S N 0.782 116.298 115.700 -0.306 0.000 2.634 189 S HA 0.168 4.637 4.470 -0.000 0.000 0.261 189 S C 0.113 174.664 174.600 -0.082 0.000 1.271 189 S CA -0.625 57.492 58.200 -0.137 0.000 0.985 189 S CB -0.040 63.095 63.200 -0.108 0.000 0.968 189 S HN 0.368 nan 8.310 nan 0.000 0.568 190 D N 0.682 121.057 120.400 -0.041 0.000 2.414 190 D HA 0.111 4.751 4.640 -0.000 0.000 0.242 190 D C 0.136 176.433 176.300 -0.005 0.000 1.129 190 D CA -0.107 53.883 54.000 -0.018 0.000 0.885 190 D CB 0.392 41.183 40.800 -0.015 0.000 1.198 190 D HN 0.564 nan 8.370 nan 0.000 0.437 191 L N 2.505 123.739 121.223 0.019 0.000 2.559 191 L HA -0.011 4.328 4.340 -0.000 0.000 0.274 191 L C -0.499 176.387 176.870 0.027 0.000 1.205 191 L CA -0.104 54.771 54.840 0.058 0.000 0.907 191 L CB 0.249 42.368 42.059 0.100 0.000 1.153 191 L HN 0.243 nan 8.230 nan 0.000 0.490 192 L N 5.842 127.109 121.223 0.073 0.000 2.264 192 L HA 0.384 4.724 4.340 -0.000 0.000 0.287 192 L C -0.313 176.596 176.870 0.064 0.000 1.039 192 L CA 0.106 54.971 54.840 0.042 0.000 0.829 192 L CB 0.939 43.032 42.059 0.057 0.000 1.211 192 L HN 0.625 nan 8.230 nan 0.000 0.427 193 E N 4.555 124.670 120.200 -0.142 0.000 2.283 193 E HA 0.368 4.717 4.350 -0.000 0.000 0.278 193 E C -0.807 175.716 176.600 -0.129 0.000 1.027 193 E CA -0.396 55.771 56.400 -0.387 0.000 0.843 193 E CB 1.466 30.622 29.700 -0.906 0.000 1.062 193 E HN 0.570 nan 8.360 nan 0.000 0.401 194 L N 2.824 124.081 121.223 0.057 0.000 2.360 194 L HA 0.350 4.690 4.340 -0.000 0.000 0.271 194 L C -0.732 176.185 176.870 0.078 0.000 1.057 194 L CA -0.958 53.952 54.840 0.117 0.000 0.803 194 L CB 0.884 43.092 42.059 0.249 0.000 1.207 194 L HN 0.338 nan 8.230 nan 0.000 0.445 195 L N 3.667 124.914 121.223 0.041 0.000 2.318 195 L HA 0.379 4.718 4.340 -0.000 0.000 0.277 195 L C -0.509 176.387 176.870 0.043 0.000 1.008 195 L CA -0.466 54.396 54.840 0.038 0.000 0.846 195 L CB 1.386 43.445 42.059 -0.000 0.000 1.220 195 L HN 0.242 nan 8.230 nan 0.000 0.423 196 V N 3.587 123.549 119.914 0.080 0.000 2.383 196 V HA 0.563 4.683 4.120 -0.000 0.000 0.275 196 V C 0.096 176.221 176.094 0.051 0.000 1.036 196 V CA -0.735 61.601 62.300 0.059 0.000 0.889 196 V CB 1.054 32.938 31.823 0.102 0.000 0.985 196 V HN 0.471 nan 8.190 nan 0.000 0.459 197 L N 3.985 125.224 121.223 0.026 0.000 2.376 197 L HA 1.004 5.344 4.340 -0.000 0.000 0.267 197 L C 1.052 177.935 176.870 0.022 0.000 1.035 197 L CA 1.123 55.977 54.840 0.023 0.000 0.800 197 L CB 0.735 42.800 42.059 0.010 0.000 1.290 197 L HN 1.236 nan 8.230 nan 0.000 0.462 198 G N 0.000 108.812 108.800 0.020 0.000 5.446 198 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 198 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 198 G CA 0.000 45.111 45.100 0.019 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925