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 1yrh_1_A DATA FIRST_RESID 4 DATA SEQUENCE PVKLAIVFYS STGTGYAXAQ EAAEAGRAAG AEVRLLKVRE TAPQDVIDGQ DATA SEQUENCE DAWKANIEAX KDVPEATPAD LEWAEAIVFS SPTRFGGATS QXRAFIDTLG DATA SEQUENCE GLWSSGKLAN KTFSAXTSAQ NVNGGQETTL QTLYXTAXHW GAVLTPPGYT DATA SEQUENCE DEVIFKSGGN PYGASVTANG QPLLENDRAS IRHQVRRQVE LTAKLLEGGS 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 0.000 177.267 177.300 -0.054 0.000 1.155 4 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 4 P CB 0.000 31.703 31.700 0.006 0.000 0.726 5 V N 0.873 120.757 119.914 -0.049 0.000 2.715 5 V HA 0.165 4.285 4.120 0.001 0.000 0.299 5 V C 0.648 176.662 176.094 -0.132 0.000 1.054 5 V CA 0.068 62.318 62.300 -0.084 0.000 1.077 5 V CB 0.212 32.008 31.823 -0.046 0.000 0.972 5 V HN 0.409 nan 8.190 nan 0.000 0.484 6 K N 4.446 124.673 120.400 -0.287 0.000 2.281 6 K HA 0.499 4.819 4.320 0.001 0.000 0.272 6 K C -0.917 175.524 176.600 -0.265 0.000 1.048 6 K CA -0.532 55.412 56.287 -0.572 0.000 0.898 6 K CB 1.186 32.861 32.500 -1.375 0.000 1.128 6 K HN 0.407 nan 8.250 nan 0.000 0.460 7 L N 2.846 124.100 121.223 0.052 0.000 2.287 7 L HA 0.504 4.844 4.340 0.001 0.000 0.287 7 L C -0.950 176.148 176.870 0.381 0.000 1.022 7 L CA -0.383 54.562 54.840 0.175 0.000 0.814 7 L CB 1.302 43.438 42.059 0.129 0.000 1.217 7 L HN 0.676 nan 8.230 nan 0.000 0.420 8 A N 6.822 129.858 122.820 0.359 0.000 2.256 8 A HA 0.616 4.937 4.320 0.001 0.000 0.317 8 A C -0.399 177.350 177.584 0.276 0.000 1.318 8 A CA -0.389 51.866 52.037 0.363 0.000 0.894 8 A CB -0.135 19.113 19.000 0.415 0.000 1.165 8 A HN 0.711 nan 8.150 nan 0.000 0.525 9 I N 3.483 124.186 120.570 0.222 0.000 2.301 9 I HA 0.208 4.378 4.170 0.001 0.000 0.292 9 I C -0.594 175.665 176.117 0.236 0.000 1.046 9 I CA -0.262 61.161 61.300 0.206 0.000 1.282 9 I CB 1.333 39.416 38.000 0.139 0.000 1.409 9 I HN 0.283 nan 8.210 nan 0.000 0.484 10 V N 8.238 128.288 119.914 0.227 0.000 2.334 10 V HA 0.410 4.531 4.120 0.001 0.000 0.281 10 V C -0.332 175.773 176.094 0.018 0.000 1.016 10 V CA -0.567 61.748 62.300 0.024 0.000 0.832 10 V CB 0.745 32.471 31.823 -0.161 0.000 0.999 10 V HN 0.522 nan 8.190 nan 0.000 0.439 11 F N 4.348 124.223 119.950 -0.126 0.000 2.577 11 F HA 0.826 5.354 4.527 0.001 0.000 0.318 11 F C -1.280 174.495 175.800 -0.041 0.000 1.065 11 F CA -1.380 56.582 58.000 -0.064 0.000 0.929 11 F CB 1.522 40.516 39.000 -0.010 0.000 1.237 11 F HN 0.427 nan 8.300 nan 0.000 0.468 12 Y N 1.591 121.796 120.300 -0.158 0.000 2.446 12 Y HA 0.706 5.257 4.550 0.001 0.000 0.338 12 Y C -0.792 175.129 175.900 0.035 0.000 1.055 12 Y CA -0.695 57.285 58.100 -0.200 0.000 1.101 12 Y CB 1.894 40.267 38.460 -0.144 0.000 1.221 12 Y HN 0.965 nan 8.280 nan 0.000 0.460 13 S N 2.141 117.218 115.700 -1.038 0.000 2.537 13 S HA 0.488 4.959 4.470 0.001 0.000 0.271 13 S C -0.696 173.324 174.600 -0.967 0.000 1.148 13 S CA -0.337 57.451 58.200 -0.686 0.000 0.868 13 S CB 1.556 64.692 63.200 -0.106 0.000 1.115 13 S HN 0.774 nan 8.310 nan 0.000 0.461 14 S N 1.143 116.440 115.700 -0.671 0.000 2.517 14 S HA 0.075 4.545 4.470 0.001 0.000 0.228 14 S C 1.601 175.889 174.600 -0.521 0.000 1.060 14 S CA 0.929 58.651 58.200 -0.796 0.000 0.937 14 S CB -0.026 62.416 63.200 -1.263 0.000 0.840 14 S HN 0.934 nan 8.310 nan 0.000 0.546 15 T N -1.773 112.566 114.554 -0.358 0.000 3.054 15 T HA 0.516 4.867 4.350 0.001 0.000 0.255 15 T C 1.250 175.910 174.700 -0.067 0.000 1.035 15 T CA 0.784 62.783 62.100 -0.168 0.000 0.941 15 T CB 0.785 69.563 68.868 -0.150 0.000 1.026 15 T HN 0.564 nan 8.240 nan 0.000 0.533 16 G N 0.816 109.583 108.800 -0.054 0.000 2.231 16 G HA2 -0.289 3.671 3.960 0.001 0.000 0.206 16 G HA3 -0.289 3.671 3.960 0.001 0.000 0.206 16 G C 0.983 175.902 174.900 0.032 0.000 0.996 16 G CA 0.337 45.465 45.100 0.047 0.000 0.645 16 G HN 0.476 nan 8.290 nan 0.000 0.498 17 T N 1.030 115.575 114.554 -0.016 0.000 2.652 17 T HA 0.026 4.377 4.350 0.001 0.000 0.267 17 T C 2.591 177.281 174.700 -0.017 0.000 1.039 17 T CA 2.347 64.433 62.100 -0.024 0.000 1.153 17 T CB -0.871 67.978 68.868 -0.032 0.000 0.863 17 T HN 1.091 nan 8.240 nan 0.000 0.428 18 G N 0.402 109.207 108.800 0.008 0.000 2.513 18 G HA2 -0.317 3.644 3.960 0.001 0.000 0.219 18 G HA3 -0.317 3.644 3.960 0.001 0.000 0.219 18 G C 1.440 176.336 174.900 -0.007 0.000 1.160 18 G CA 1.139 46.271 45.100 0.054 0.000 0.767 18 G HN 0.503 nan 8.290 nan 0.000 0.571 19 Y N 2.168 122.381 120.300 -0.146 0.000 2.200 19 Y HA 0.340 4.890 4.550 0.001 0.000 0.290 19 Y C 2.251 177.968 175.900 -0.306 0.000 1.137 19 Y CA -0.001 57.897 58.100 -0.337 0.000 1.163 19 Y CB -0.868 37.535 38.460 -0.095 0.000 0.988 19 Y HN 0.351 nan 8.280 nan 0.000 0.518 23 Q N 0.024 119.577 119.800 -0.411 0.000 2.084 23 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 23 Q C 1.823 177.702 176.000 -0.202 0.000 0.978 23 Q CA 1.768 57.376 55.803 -0.325 0.000 0.844 23 Q CB -0.075 28.399 28.738 -0.441 0.000 0.898 23 Q HN 0.665 nan 8.270 nan 0.000 0.426 24 E N 0.995 121.082 120.200 -0.187 0.000 2.038 24 E HA -0.205 4.146 4.350 0.001 0.000 0.195 24 E C 1.777 178.325 176.600 -0.086 0.000 1.000 24 E CA 1.694 58.023 56.400 -0.119 0.000 0.803 24 E CB -0.336 29.301 29.700 -0.105 0.000 0.750 24 E HN 0.326 nan 8.360 nan 0.000 0.448 25 A N 0.826 123.593 122.820 -0.088 0.000 1.883 25 A HA -0.094 4.227 4.320 0.001 0.000 0.217 25 A C 2.486 180.047 177.584 -0.038 0.000 1.186 25 A CA 2.525 54.529 52.037 -0.054 0.000 0.624 25 A CB -1.193 17.777 19.000 -0.050 0.000 0.822 25 A HN 0.412 nan 8.150 nan 0.000 0.444 26 A N -0.640 122.150 122.820 -0.051 0.000 1.902 26 A HA -0.165 4.156 4.320 0.001 0.000 0.217 26 A C 1.987 179.561 177.584 -0.016 0.000 1.181 26 A CA 2.189 54.214 52.037 -0.021 0.000 0.623 26 A CB -0.450 18.531 19.000 -0.032 0.000 0.818 26 A HN 0.499 nan 8.150 nan 0.000 0.443 27 E N -0.025 120.152 120.200 -0.038 0.000 2.208 27 E HA 0.060 4.410 4.350 0.001 0.000 0.193 27 E C 1.972 178.562 176.600 -0.015 0.000 0.988 27 E CA 1.137 57.521 56.400 -0.027 0.000 0.828 27 E CB -0.410 29.264 29.700 -0.042 0.000 0.763 27 E HN 0.475 nan 8.360 nan 0.000 0.478 28 A N -0.060 122.749 122.820 -0.018 0.000 1.933 28 A HA -0.034 4.286 4.320 0.001 0.000 0.218 28 A C 2.379 179.963 177.584 0.001 0.000 1.175 28 A CA 1.688 53.720 52.037 -0.008 0.000 0.628 28 A CB -1.070 17.923 19.000 -0.011 0.000 0.814 28 A HN 0.382 nan 8.150 nan 0.000 0.444 29 G N -0.838 107.966 108.800 0.006 0.000 2.394 29 G HA2 -0.151 3.810 3.960 0.001 0.000 0.215 29 G HA3 -0.151 3.810 3.960 0.001 0.000 0.215 29 G C 1.751 176.667 174.900 0.026 0.000 1.165 29 G CA 0.697 45.809 45.100 0.019 0.000 0.784 29 G HN 0.523 nan 8.290 nan 0.000 0.535 30 R N 0.494 121.010 120.500 0.026 0.000 2.083 30 R HA -0.061 4.280 4.340 0.001 0.000 0.237 30 R C 3.009 179.320 176.300 0.020 0.000 1.137 30 R CA 1.323 57.440 56.100 0.028 0.000 0.951 30 R CB -0.428 29.884 30.300 0.021 0.000 0.851 30 R HN 0.337 nan 8.270 nan 0.000 0.434 31 A N 0.950 123.777 122.820 0.012 0.000 1.978 31 A HA -0.116 4.204 4.320 0.001 0.000 0.220 31 A C 2.213 179.805 177.584 0.013 0.000 1.170 31 A CA 1.722 53.765 52.037 0.010 0.000 0.636 31 A CB -0.466 18.538 19.000 0.007 0.000 0.810 31 A HN 0.433 nan 8.150 nan 0.000 0.448 32 A N -2.029 120.799 122.820 0.013 0.000 2.167 32 A HA 0.395 4.716 4.320 0.001 0.000 0.214 32 A C 1.787 179.379 177.584 0.013 0.000 1.151 32 A CA 1.301 53.345 52.037 0.012 0.000 0.735 32 A CB -0.754 18.251 19.000 0.009 0.000 0.802 32 A HN 1.901 nan 8.150 nan 0.000 0.467 33 G N -2.323 106.488 108.800 0.018 0.000 2.134 33 G HA2 0.168 4.129 3.960 0.001 0.000 0.209 33 G HA3 0.168 4.129 3.960 0.001 0.000 0.209 33 G C 0.270 175.184 174.900 0.024 0.000 0.993 33 G CA 0.195 45.307 45.100 0.020 0.000 0.669 33 G HN 1.485 nan 8.290 nan 0.000 0.519 34 A N -0.154 122.684 122.820 0.030 0.000 2.316 34 A HA 0.716 5.036 4.320 0.001 0.000 0.284 34 A C 0.395 178.024 177.584 0.076 0.000 1.115 34 A CA 0.218 52.279 52.037 0.040 0.000 0.812 34 A CB 0.659 19.683 19.000 0.041 0.000 1.064 34 A HN 0.624 nan 8.150 nan 0.000 0.489 35 E N 1.596 121.859 120.200 0.105 0.000 2.180 35 E HA 0.434 4.784 4.350 0.001 0.000 0.283 35 E C -1.161 175.633 176.600 0.324 0.000 1.061 35 E CA -0.228 56.292 56.400 0.200 0.000 0.861 35 E CB 0.587 30.434 29.700 0.246 0.000 1.056 35 E HN 0.366 nan 8.360 nan 0.000 0.407 36 V N 5.614 125.677 119.914 0.249 0.000 2.581 36 V HA 0.445 4.565 4.120 0.001 0.000 0.303 36 V C -0.072 176.121 176.094 0.165 0.000 1.041 36 V CA -0.691 61.747 62.300 0.230 0.000 0.907 36 V CB 1.829 33.726 31.823 0.124 0.000 0.994 36 V HN 0.687 nan 8.190 nan 0.000 0.442 37 R N 3.442 124.035 120.500 0.155 0.000 2.388 37 R HA 0.495 4.836 4.340 0.001 0.000 0.314 37 R C -1.360 174.987 176.300 0.079 0.000 0.959 37 R CA -0.773 55.331 56.100 0.007 0.000 0.851 37 R CB 1.805 31.997 30.300 -0.179 0.000 1.168 37 R HN 0.510 nan 8.270 nan 0.000 0.472 38 L N 5.041 126.310 121.223 0.077 0.000 2.276 38 L HA 0.462 4.803 4.340 0.001 0.000 0.286 38 L C -1.294 175.686 176.870 0.183 0.000 1.061 38 L CA -0.015 54.914 54.840 0.147 0.000 0.807 38 L CB 0.807 42.940 42.059 0.122 0.000 1.177 38 L HN 0.535 nan 8.230 nan 0.000 0.429 39 L N 6.132 127.504 121.223 0.248 0.000 2.446 39 L HA 0.436 4.777 4.340 0.001 0.000 0.268 39 L C -0.551 176.192 176.870 -0.213 0.000 0.975 39 L CA -0.869 53.992 54.840 0.034 0.000 0.848 39 L CB 1.684 43.704 42.059 -0.066 0.000 1.225 39 L HN 0.611 nan 8.230 nan 0.000 0.410 40 K N 2.285 122.442 120.400 -0.406 0.000 2.270 40 K HA 0.515 4.835 4.320 0.001 0.000 0.276 40 K C -0.525 175.706 176.600 -0.614 0.000 1.023 40 K CA -0.638 55.087 56.287 -0.936 0.000 0.955 40 K CB 1.708 33.832 32.500 -0.627 0.000 0.975 40 K HN 0.206 nan 8.250 nan 0.000 0.471 41 V N 3.277 122.831 119.914 -0.601 0.000 2.649 41 V HA 0.117 4.238 4.120 0.001 0.000 0.292 41 V C 0.699 176.711 176.094 -0.138 0.000 1.055 41 V CA -0.642 61.446 62.300 -0.354 0.000 1.023 41 V CB 1.080 32.761 31.823 -0.238 0.000 0.992 41 V HN 0.809 nan 8.190 nan 0.000 0.480 42 R N 2.883 123.326 120.500 -0.094 0.000 2.489 42 R HA 0.067 4.408 4.340 0.001 0.000 0.287 42 R C 0.003 176.336 176.300 0.056 0.000 1.053 42 R CA -0.412 55.673 56.100 -0.025 0.000 1.036 42 R CB 0.405 30.698 30.300 -0.012 0.000 0.966 42 R HN 0.748 nan 8.270 nan 0.000 0.432 43 E N 2.266 122.522 120.200 0.093 0.000 2.324 43 E HA -0.017 4.334 4.350 0.001 0.000 0.271 43 E C 0.414 177.060 176.600 0.078 0.000 1.028 43 E CA 0.361 56.865 56.400 0.173 0.000 0.890 43 E CB 1.196 30.995 29.700 0.165 0.000 1.004 43 E HN 0.683 nan 8.360 nan 0.000 0.431 44 T N 1.334 115.931 114.554 0.072 0.000 3.038 44 T HA 0.357 4.708 4.350 0.001 0.000 0.244 44 T C 0.924 175.635 174.700 0.019 0.000 1.016 44 T CA 0.180 62.294 62.100 0.024 0.000 1.098 44 T CB -0.138 68.730 68.868 0.000 0.000 0.954 44 T HN 0.506 nan 8.240 nan 0.000 0.469 45 A N 3.833 126.688 122.820 0.059 0.000 2.616 45 A HA 0.363 4.683 4.320 0.001 0.000 0.234 45 A C -2.193 175.345 177.584 -0.076 0.000 1.024 45 A CA -0.616 51.432 52.037 0.018 0.000 0.758 45 A CB -0.750 18.283 19.000 0.055 0.000 0.939 45 A HN 0.388 nan 8.150 nan 0.000 0.510 46 P HA 0.101 nan 4.420 nan 0.000 0.268 46 P C 0.605 177.814 177.300 -0.152 0.000 1.204 46 P CA -0.098 62.949 63.100 -0.088 0.000 0.768 46 P CB 0.612 32.278 31.700 -0.058 0.000 0.842 47 Q N 3.127 122.844 119.800 -0.139 0.000 2.248 47 Q HA -0.230 4.110 4.340 0.001 0.000 0.208 47 Q C 1.253 177.150 176.000 -0.171 0.000 0.984 47 Q CA 2.084 57.785 55.803 -0.170 0.000 0.875 47 Q CB -0.627 28.040 28.738 -0.119 0.000 0.910 47 Q HN 0.521 nan 8.270 nan 0.000 0.433 48 D N -1.520 118.806 120.400 -0.124 0.000 2.219 48 D HA -0.110 4.530 4.640 0.001 0.000 0.205 48 D C 1.617 177.848 176.300 -0.115 0.000 0.970 48 D CA 1.024 54.964 54.000 -0.100 0.000 0.851 48 D CB -0.219 40.544 40.800 -0.061 0.000 0.943 48 D HN 0.245 nan 8.370 nan 0.000 0.488 49 V N 1.394 121.216 119.914 -0.152 0.000 2.323 49 V HA -0.184 3.936 4.120 0.001 0.000 0.244 49 V C 2.742 178.652 176.094 -0.306 0.000 1.041 49 V CA 0.956 63.163 62.300 -0.155 0.000 1.025 49 V CB -0.434 31.309 31.823 -0.133 0.000 0.656 49 V HN 0.111 nan 8.190 nan 0.000 0.451 50 I N 0.417 120.635 120.570 -0.587 0.000 2.179 50 I HA -0.243 3.928 4.170 0.001 0.000 0.242 50 I C 2.089 177.985 176.117 -0.368 0.000 1.088 50 I CA 1.599 62.371 61.300 -0.880 0.000 1.357 50 I CB -0.525 36.915 38.000 -0.933 0.000 1.051 50 I HN 0.286 nan 8.210 nan 0.000 0.409 51 D N 0.875 121.135 120.400 -0.233 0.000 2.384 51 D HA -0.108 4.532 4.640 0.001 0.000 0.222 51 D C 2.067 178.336 176.300 -0.052 0.000 0.976 51 D CA 1.124 55.056 54.000 -0.114 0.000 0.915 51 D CB -0.307 40.438 40.800 -0.093 0.000 0.896 51 D HN 0.457 nan 8.370 nan 0.000 0.523 52 G N -0.383 108.393 108.800 -0.039 0.000 2.453 52 G HA2 -0.102 3.859 3.960 0.001 0.000 0.215 52 G HA3 -0.102 3.859 3.960 0.001 0.000 0.215 52 G C 0.702 175.643 174.900 0.068 0.000 1.147 52 G CA 0.017 45.129 45.100 0.020 0.000 0.802 52 G HN 0.227 nan 8.290 nan 0.000 0.535 53 Q N -0.154 119.721 119.800 0.124 0.000 2.293 53 Q HA 0.298 4.638 4.340 0.001 0.000 0.261 53 Q C 0.103 176.196 176.000 0.156 0.000 0.960 53 Q CA -0.553 55.355 55.803 0.176 0.000 0.882 53 Q CB 2.263 31.187 28.738 0.310 0.000 1.275 53 Q HN 0.131 nan 8.270 nan 0.000 0.445 54 D N 2.189 122.654 120.400 0.108 0.000 2.103 54 D HA -0.091 4.549 4.640 0.001 0.000 0.199 54 D C 1.530 177.892 176.300 0.103 0.000 0.978 54 D CA 1.483 55.533 54.000 0.083 0.000 0.829 54 D CB 0.250 41.082 40.800 0.054 0.000 0.981 54 D HN 0.640 nan 8.370 nan 0.000 0.464 55 A N -0.246 122.635 122.820 0.102 0.000 2.070 55 A HA -0.124 4.196 4.320 0.001 0.000 0.220 55 A C 2.035 179.707 177.584 0.146 0.000 1.159 55 A CA 0.975 53.065 52.037 0.088 0.000 0.656 55 A CB -1.072 17.955 19.000 0.045 0.000 0.800 55 A HN 0.509 nan 8.150 nan 0.000 0.453 56 W N 0.707 122.001 121.300 -0.010 0.000 2.452 56 W HA -0.007 4.654 4.660 0.001 0.000 0.313 56 W C 2.012 178.516 176.519 -0.024 0.000 1.176 56 W CA 1.411 58.745 57.345 -0.018 0.000 1.350 56 W CB -0.748 28.709 29.460 -0.006 0.000 1.148 56 W HN 0.290 nan 8.180 nan 0.000 0.498 57 K N -0.047 120.473 120.400 0.199 0.000 2.113 57 K HA -0.200 4.120 4.320 0.001 0.000 0.208 57 K C 2.120 178.757 176.600 0.062 0.000 1.047 57 K CA 1.903 58.221 56.287 0.050 0.000 0.928 57 K CB -0.359 32.144 32.500 0.006 0.000 0.716 57 K HN 0.092 nan 8.250 nan 0.000 0.446 58 A N 0.995 123.864 122.820 0.082 0.000 1.898 58 A HA -0.158 4.162 4.320 0.001 0.000 0.214 58 A C 1.839 179.456 177.584 0.055 0.000 1.183 58 A CA 1.594 53.665 52.037 0.057 0.000 0.622 58 A CB -0.551 18.481 19.000 0.054 0.000 0.824 58 A HN 0.321 nan 8.150 nan 0.000 0.444 59 N N 0.382 119.127 118.700 0.076 0.000 2.120 59 N HA -0.139 4.601 4.740 0.001 0.000 0.188 59 N C 1.453 176.956 175.510 -0.012 0.000 1.024 59 N CA 1.757 54.831 53.050 0.040 0.000 0.852 59 N CB -0.258 38.248 38.487 0.031 0.000 1.003 59 N HN 0.345 nan 8.380 nan 0.000 0.424 60 I N 0.645 121.243 120.570 0.045 0.000 2.335 60 I HA -0.177 3.994 4.170 0.001 0.000 0.251 60 I C 2.126 178.222 176.117 -0.035 0.000 1.129 60 I CA 1.148 62.448 61.300 -0.000 0.000 1.402 60 I CB -1.339 36.674 38.000 0.021 0.000 1.069 60 I HN 0.348 nan 8.210 nan 0.000 0.424 61 E N 1.385 121.576 120.200 -0.014 0.000 2.072 61 E HA 0.023 4.374 4.350 0.001 0.000 0.190 61 E C 1.355 177.945 176.600 -0.017 0.000 0.982 61 E CA 0.738 57.130 56.400 -0.014 0.000 0.803 61 E CB -0.026 29.674 29.700 0.001 0.000 0.755 61 E HN 0.420 nan 8.360 nan 0.000 0.453 65 D N 1.780 122.171 120.400 -0.015 0.000 2.349 65 D HA 0.166 4.807 4.640 0.001 0.000 0.214 65 D C -0.199 176.106 176.300 0.010 0.000 1.063 65 D CA 0.259 54.260 54.000 0.002 0.000 0.847 65 D CB 0.935 41.746 40.800 0.018 0.000 0.933 65 D HN 0.035 nan 8.370 nan 0.000 0.513 66 V N 2.411 122.328 119.914 0.005 0.000 2.465 66 V HA 0.283 4.404 4.120 0.001 0.000 0.279 66 V C -2.025 174.058 176.094 -0.017 0.000 1.045 66 V CA -1.650 60.669 62.300 0.031 0.000 0.938 66 V CB 1.384 33.258 31.823 0.085 0.000 0.986 66 V HN -0.050 nan 8.190 nan 0.000 0.467 67 P HA 0.215 nan 4.420 nan 0.000 0.275 67 P C -0.263 176.983 177.300 -0.090 0.000 1.228 67 P CA -0.413 62.655 63.100 -0.053 0.000 0.786 67 P CB 0.544 32.211 31.700 -0.055 0.000 0.927 68 E N 0.676 120.817 120.200 -0.098 0.000 2.360 68 E HA 0.324 4.674 4.350 0.001 0.000 0.269 68 E C 0.125 176.638 176.600 -0.145 0.000 1.022 68 E CA -0.444 55.876 56.400 -0.134 0.000 0.887 68 E CB 0.562 30.209 29.700 -0.088 0.000 0.990 68 E HN 0.461 nan 8.360 nan 0.000 0.426 69 A N 2.764 125.430 122.820 -0.256 0.000 2.386 69 A HA 0.387 4.708 4.320 0.001 0.000 0.248 69 A C 0.178 177.730 177.584 -0.055 0.000 1.082 69 A CA -0.028 51.834 52.037 -0.291 0.000 0.789 69 A CB 0.473 19.004 19.000 -0.782 0.000 1.025 69 A HN 0.636 nan 8.150 nan 0.000 0.490 70 T N -1.238 113.416 114.554 0.165 0.000 2.889 70 T HA 0.567 4.918 4.350 0.001 0.000 0.315 70 T C -2.638 172.254 174.700 0.319 0.000 1.291 70 T CA -1.257 61.008 62.100 0.274 0.000 1.028 70 T CB 1.596 70.528 68.868 0.108 0.000 1.235 70 T HN 0.189 nan 8.240 nan 0.000 0.491 71 P HA -0.041 nan 4.420 nan 0.000 0.217 71 P C 1.611 178.974 177.300 0.104 0.000 1.148 71 P CA 1.557 64.712 63.100 0.092 0.000 0.828 71 P CB -0.195 31.495 31.700 -0.017 0.000 0.783 72 A N -0.461 122.418 122.820 0.099 0.000 2.121 72 A HA -0.188 4.132 4.320 0.001 0.000 0.218 72 A C 1.886 179.563 177.584 0.155 0.000 1.154 72 A CA 1.567 53.666 52.037 0.102 0.000 0.679 72 A CB -1.066 17.975 19.000 0.070 0.000 0.795 72 A HN 0.117 nan 8.150 nan 0.000 0.458 73 D N 0.114 120.612 120.400 0.163 0.000 2.178 73 D HA -0.074 4.567 4.640 0.001 0.000 0.202 73 D C 1.800 178.304 176.300 0.340 0.000 0.974 73 D CA 0.943 55.066 54.000 0.205 0.000 0.841 73 D CB -0.113 40.770 40.800 0.139 0.000 0.953 73 D HN 0.481 nan 8.370 nan 0.000 0.478 74 L N 0.462 121.854 121.223 0.282 0.000 2.341 74 L HA 0.010 4.351 4.340 0.001 0.000 0.214 74 L C 2.360 179.324 176.870 0.158 0.000 1.115 74 L CA 0.431 55.418 54.840 0.245 0.000 0.820 74 L CB -0.224 41.949 42.059 0.189 0.000 0.944 74 L HN -0.041 nan 8.230 nan 0.000 0.452 75 E N 0.304 120.589 120.200 0.142 0.000 2.047 75 E HA -0.272 4.078 4.350 0.001 0.000 0.191 75 E C 2.076 178.773 176.600 0.161 0.000 0.987 75 E CA 1.552 58.017 56.400 0.108 0.000 0.799 75 E CB -0.183 29.571 29.700 0.090 0.000 0.752 75 E HN 0.418 nan 8.360 nan 0.000 0.449 76 W N 1.596 122.919 121.300 0.039 0.000 2.333 76 W HA -0.052 4.608 4.660 0.001 0.000 0.316 76 W C 0.611 177.160 176.519 0.050 0.000 1.215 76 W CA 1.508 58.878 57.345 0.042 0.000 1.278 76 W CB -0.545 28.944 29.460 0.047 0.000 1.154 76 W HN 0.054 nan 8.180 nan 0.000 0.486 77 A N 0.871 123.810 122.820 0.198 0.000 2.425 77 A HA 0.134 4.454 4.320 0.001 0.000 0.249 77 A C 0.727 178.252 177.584 -0.099 0.000 1.084 77 A CA 0.315 52.309 52.037 -0.073 0.000 0.781 77 A CB 0.340 19.507 19.000 0.278 0.000 1.019 77 A HN 0.489 nan 8.150 nan 0.000 0.490 78 E N 0.749 120.842 120.200 -0.177 0.000 2.307 78 E HA 0.300 4.651 4.350 0.001 0.000 0.195 78 E C 0.519 177.115 176.600 -0.006 0.000 0.975 78 E CA 0.776 57.124 56.400 -0.086 0.000 0.878 78 E CB 0.443 30.067 29.700 -0.126 0.000 0.845 78 E HN 0.746 nan 8.360 nan 0.000 0.488 79 A N 1.042 123.866 122.820 0.007 0.000 2.365 79 A HA 0.718 5.039 4.320 0.001 0.000 0.318 79 A C -0.883 176.772 177.584 0.119 0.000 1.091 79 A CA -0.544 51.529 52.037 0.061 0.000 0.763 79 A CB 0.931 19.950 19.000 0.031 0.000 1.248 79 A HN 0.084 nan 8.150 nan 0.000 0.442 80 I N 1.394 122.043 120.570 0.133 0.000 2.582 80 I HA 0.491 4.662 4.170 0.001 0.000 0.292 80 I C -1.162 174.957 176.117 0.004 0.000 1.066 80 I CA -0.895 60.511 61.300 0.178 0.000 1.053 80 I CB 2.514 40.705 38.000 0.317 0.000 1.241 80 I HN 0.330 nan 8.210 nan 0.000 0.421 81 V N 5.661 125.628 119.914 0.089 0.000 2.525 81 V HA 0.436 4.557 4.120 0.001 0.000 0.299 81 V C -0.898 175.342 176.094 0.245 0.000 1.034 81 V CA -0.555 61.727 62.300 -0.028 0.000 0.863 81 V CB 1.663 33.483 31.823 -0.005 0.000 0.999 81 V HN 0.338 nan 8.190 nan 0.000 0.423 82 F N 2.704 122.523 119.950 -0.219 0.000 2.420 82 F HA 0.701 5.228 4.527 0.001 0.000 0.342 82 F C 0.574 176.368 175.800 -0.011 0.000 1.113 82 F CA -0.914 57.087 58.000 0.002 0.000 1.059 82 F CB 2.019 41.104 39.000 0.142 0.000 1.128 82 F HN 0.454 nan 8.300 nan 0.000 0.475 83 S N 2.844 118.658 115.700 0.191 0.000 2.721 83 S HA 0.532 5.003 4.470 0.001 0.000 0.264 83 S C -1.003 173.693 174.600 0.159 0.000 1.161 83 S CA -0.332 57.958 58.200 0.150 0.000 1.113 83 S CB 0.845 64.129 63.200 0.140 0.000 1.079 83 S HN 0.643 nan 8.310 nan 0.000 0.479 84 S N 5.267 121.048 115.700 0.135 0.000 2.526 84 S HA 0.815 5.285 4.470 0.001 0.000 0.293 84 S C -2.870 171.795 174.600 0.108 0.000 1.092 84 S CA -1.594 56.692 58.200 0.144 0.000 0.980 84 S CB 1.508 64.776 63.200 0.114 0.000 1.048 84 S HN 0.621 nan 8.310 nan 0.000 0.483 85 P HA 0.181 nan 4.420 nan 0.000 0.272 85 P C -0.070 177.243 177.300 0.021 0.000 1.240 85 P CA -0.150 62.979 63.100 0.048 0.000 0.791 85 P CB 0.046 31.764 31.700 0.029 0.000 0.978 86 T N -1.067 113.479 114.554 -0.012 0.000 2.882 86 T HA 0.418 4.769 4.350 0.001 0.000 0.287 86 T C -0.003 174.638 174.700 -0.099 0.000 1.014 86 T CA -0.540 61.541 62.100 -0.031 0.000 1.049 86 T CB 0.499 69.352 68.868 -0.025 0.000 1.001 86 T HN 0.375 nan 8.240 nan 0.000 0.525 87 R N 1.739 122.177 120.500 -0.103 0.000 2.680 87 R HA 0.420 4.760 4.340 0.001 0.000 0.278 87 R C -1.071 175.166 176.300 -0.104 0.000 1.582 87 R CA -0.755 55.215 56.100 -0.216 0.000 1.177 87 R CB -0.478 29.755 30.300 -0.111 0.000 1.232 87 R HN 0.680 nan 8.270 nan 0.000 0.528 88 F N 2.352 122.306 119.950 0.008 0.000 2.969 88 F HA -0.204 4.323 4.527 0.001 0.000 0.273 88 F C 1.311 177.117 175.800 0.009 0.000 0.986 88 F CA 1.375 59.380 58.000 0.008 0.000 0.926 88 F CB -1.558 37.446 39.000 0.006 0.000 0.887 88 F HN 0.885 nan 8.300 nan 0.000 0.816 89 G N -1.099 107.768 108.800 0.112 0.000 2.148 89 G HA2 0.137 4.098 3.960 0.001 0.000 0.254 89 G HA3 0.137 4.098 3.960 0.001 0.000 0.254 89 G C 0.531 175.469 174.900 0.063 0.000 0.981 89 G CA 0.201 45.350 45.100 0.081 0.000 0.670 89 G HN 1.685 nan 8.290 nan 0.000 0.528 90 G N -1.420 107.416 108.800 0.060 0.000 2.694 90 G HA2 0.873 4.834 3.960 0.001 0.000 0.290 90 G HA3 0.873 4.834 3.960 0.001 0.000 0.290 90 G C 0.031 174.950 174.900 0.033 0.000 1.386 90 G CA 0.272 45.400 45.100 0.048 0.000 0.872 90 G HN 1.478 nan 8.290 nan 0.000 0.475 91 A N -0.113 122.727 122.820 0.034 0.000 2.386 91 A HA 0.621 4.941 4.320 0.001 0.000 0.246 91 A C 1.230 178.810 177.584 -0.007 0.000 1.089 91 A CA 0.605 52.659 52.037 0.029 0.000 0.790 91 A CB -0.295 18.738 19.000 0.055 0.000 1.042 91 A HN 1.682 nan 8.150 nan 0.000 0.497 92 T N -0.870 113.657 114.554 -0.045 0.000 2.860 92 T HA 0.303 4.654 4.350 0.001 0.000 0.299 92 T C 1.358 175.976 174.700 -0.137 0.000 1.045 92 T CA 0.082 62.107 62.100 -0.125 0.000 1.071 92 T CB 0.731 69.432 68.868 -0.277 0.000 0.985 92 T HN 1.226 nan 8.240 nan 0.000 0.537 93 S N 0.723 116.343 115.700 -0.133 0.000 2.399 93 S HA -0.104 4.367 4.470 0.001 0.000 0.231 93 S C 0.927 175.443 174.600 -0.140 0.000 1.022 93 S CA 0.386 58.529 58.200 -0.096 0.000 0.983 93 S CB -0.622 62.546 63.200 -0.053 0.000 0.803 93 S HN 0.777 nan 8.310 nan 0.000 0.480 97 A N 1.187 124.013 122.820 0.011 0.000 1.908 97 A HA -0.174 4.147 4.320 0.001 0.000 0.218 97 A C 1.862 179.481 177.584 0.059 0.000 1.181 97 A CA 1.859 53.907 52.037 0.018 0.000 0.627 97 A CB -0.642 18.360 19.000 0.003 0.000 0.818 97 A HN 0.244 nan 8.150 nan 0.000 0.445 98 F N 0.428 120.351 119.950 -0.044 0.000 2.113 98 F HA -0.089 4.439 4.527 0.001 0.000 0.297 98 F C 1.910 177.728 175.800 0.031 0.000 1.103 98 F CA 1.437 59.419 58.000 -0.029 0.000 1.248 98 F CB -0.348 38.607 39.000 -0.075 0.000 0.999 98 F HN 0.168 nan 8.300 nan 0.000 0.475 99 I N 0.702 121.211 120.570 -0.103 0.000 2.194 99 I HA -0.348 3.823 4.170 0.001 0.000 0.246 99 I C 1.652 177.708 176.117 -0.101 0.000 1.093 99 I CA 1.875 63.143 61.300 -0.053 0.000 1.355 99 I CB -0.610 37.515 38.000 0.208 0.000 1.046 99 I HN 0.091 nan 8.210 nan 0.000 0.413 100 D N -0.113 120.244 120.400 -0.071 0.000 2.351 100 D HA -0.124 4.516 4.640 0.001 0.000 0.216 100 D C 1.865 178.104 176.300 -0.102 0.000 0.968 100 D CA 1.325 55.281 54.000 -0.074 0.000 0.899 100 D CB -0.244 40.526 40.800 -0.050 0.000 0.907 100 D HN 0.405 nan 8.370 nan 0.000 0.514 101 T N -2.343 112.115 114.554 -0.160 0.000 3.235 101 T HA 0.148 4.498 4.350 0.001 0.000 0.251 101 T C 1.251 175.846 174.700 -0.174 0.000 1.060 101 T CA -0.095 61.918 62.100 -0.145 0.000 0.949 101 T CB -0.343 68.454 68.868 -0.118 0.000 1.020 101 T HN 0.102 nan 8.240 nan 0.000 0.564 102 L N 0.023 121.132 121.223 -0.190 0.000 2.728 102 L HA 0.436 4.776 4.340 0.001 0.000 0.238 102 L C 2.522 179.355 176.870 -0.062 0.000 1.143 102 L CA -0.050 54.676 54.840 -0.190 0.000 0.937 102 L CB -0.104 41.773 42.059 -0.303 0.000 1.225 102 L HN 0.433 nan 8.230 nan 0.000 0.507 103 G N 0.528 109.311 108.800 -0.029 0.000 2.440 103 G HA2 -0.210 3.750 3.960 0.001 0.000 0.218 103 G HA3 -0.210 3.750 3.960 0.001 0.000 0.218 103 G C 1.521 176.519 174.900 0.165 0.000 1.154 103 G CA 0.893 46.021 45.100 0.046 0.000 0.767 103 G HN 0.454 nan 8.290 nan 0.000 0.552 104 G N 0.727 109.573 108.800 0.077 0.000 2.404 104 G HA2 -0.120 3.841 3.960 0.001 0.000 0.215 104 G HA3 -0.120 3.841 3.960 0.001 0.000 0.215 104 G C 1.711 176.646 174.900 0.059 0.000 1.174 104 G CA 0.819 45.962 45.100 0.073 0.000 0.780 104 G HN 0.375 nan 8.290 nan 0.000 0.537 105 L N -0.557 120.674 121.223 0.013 0.000 2.265 105 L HA 0.094 4.434 4.340 0.001 0.000 0.215 105 L C 2.305 179.156 176.870 -0.032 0.000 1.117 105 L CA 1.251 56.069 54.840 -0.036 0.000 0.782 105 L CB -0.263 41.741 42.059 -0.093 0.000 0.914 105 L HN 0.530 nan 8.230 nan 0.000 0.441 106 W N -0.452 120.755 121.300 -0.155 0.000 2.407 106 W HA -0.160 4.500 4.660 0.001 0.000 0.305 106 W C 2.516 179.010 176.519 -0.041 0.000 1.196 106 W CA 1.613 58.890 57.345 -0.113 0.000 1.311 106 W CB -0.352 29.076 29.460 -0.052 0.000 1.135 106 W HN 0.224 nan 8.180 nan 0.000 0.514 107 S N -0.220 115.522 115.700 0.070 0.000 2.522 107 S HA -0.112 4.359 4.470 0.001 0.000 0.227 107 S C 1.590 176.057 174.600 -0.221 0.000 0.986 107 S CA 0.804 58.868 58.200 -0.227 0.000 0.929 107 S CB -0.947 62.372 63.200 0.198 0.000 0.769 107 S HN 0.308 nan 8.310 nan 0.000 0.529 108 S N 0.728 116.343 115.700 -0.141 0.000 2.650 108 S HA 0.414 4.885 4.470 0.001 0.000 0.219 108 S C 1.625 176.125 174.600 -0.167 0.000 0.960 108 S CA 0.221 58.346 58.200 -0.124 0.000 0.925 108 S CB -0.775 62.385 63.200 -0.067 0.000 0.775 108 S HN 1.037 nan 8.310 nan 0.000 0.525 109 G N 1.623 110.258 108.800 -0.275 0.000 2.200 109 G HA2 -0.393 3.567 3.960 0.001 0.000 0.268 109 G HA3 -0.393 3.567 3.960 0.001 0.000 0.268 109 G C 0.621 175.423 174.900 -0.163 0.000 0.986 109 G CA 0.764 45.706 45.100 -0.264 0.000 0.677 109 G HN 0.589 nan 8.290 nan 0.000 0.532 110 K N -0.181 120.138 120.400 -0.135 0.000 2.591 110 K HA 0.486 4.807 4.320 0.001 0.000 0.197 110 K C 1.740 178.290 176.600 -0.084 0.000 1.026 110 K CA 0.251 56.486 56.287 -0.087 0.000 1.127 110 K CB -0.227 32.233 32.500 -0.065 0.000 0.871 110 K HN 0.475 nan 8.250 nan 0.000 0.507 111 L N -0.540 120.622 121.223 -0.102 0.000 2.858 111 L HA 0.371 4.712 4.340 0.001 0.000 0.251 111 L C 0.389 177.280 176.870 0.035 0.000 1.149 111 L CA -0.471 54.317 54.840 -0.087 0.000 0.955 111 L CB 0.413 42.309 42.059 -0.271 0.000 1.289 111 L HN 0.101 nan 8.230 nan 0.000 0.542 112 A N -0.328 122.503 122.820 0.018 0.000 2.296 112 A HA 0.266 4.586 4.320 0.001 0.000 0.264 112 A C 0.845 178.457 177.584 0.047 0.000 1.097 112 A CA -0.054 52.013 52.037 0.050 0.000 0.811 112 A CB 0.142 19.146 19.000 0.007 0.000 1.072 112 A HN 0.504 nan 8.150 nan 0.000 0.495 113 N N -1.429 117.303 118.700 0.053 0.000 2.732 113 N HA -0.153 4.588 4.740 0.001 0.000 0.250 113 N C -0.559 174.983 175.510 0.052 0.000 1.097 113 N CA 1.830 54.905 53.050 0.042 0.000 0.812 113 N CB -1.357 37.140 38.487 0.016 0.000 1.148 113 N HN 0.731 nan 8.380 nan 0.000 0.572 114 K N 1.015 121.466 120.400 0.086 0.000 2.130 114 K HA 0.340 4.660 4.320 0.001 0.000 0.268 114 K C 0.711 177.396 176.600 0.141 0.000 0.983 114 K CA -0.396 55.952 56.287 0.101 0.000 0.893 114 K CB 0.989 33.565 32.500 0.127 0.000 1.066 114 K HN 0.165 nan 8.250 nan 0.000 0.450 115 T N -0.646 113.982 114.554 0.123 0.000 2.913 115 T HA 0.410 4.760 4.350 0.001 0.000 0.297 115 T C -0.536 174.298 174.700 0.224 0.000 1.029 115 T CA -0.535 61.653 62.100 0.145 0.000 1.104 115 T CB 0.282 69.201 68.868 0.085 0.000 0.964 115 T HN 0.459 nan 8.240 nan 0.000 0.532 116 F N 2.160 122.144 119.950 0.057 0.000 2.573 116 F HA 0.546 5.074 4.527 0.001 0.000 0.316 116 F C -0.470 175.373 175.800 0.072 0.000 1.148 116 F CA -0.342 57.671 58.000 0.022 0.000 0.940 116 F CB 1.761 40.738 39.000 -0.039 0.000 1.214 116 F HN 1.036 nan 8.300 nan 0.000 0.448 117 S N 4.329 119.734 115.700 -0.492 0.000 2.667 117 S HA 1.018 5.489 4.470 0.001 0.000 0.292 117 S C -1.023 173.125 174.600 -0.753 0.000 1.126 117 S CA -0.372 57.642 58.200 -0.310 0.000 0.881 117 S CB 1.760 64.942 63.200 -0.030 0.000 1.132 117 S HN 1.192 nan 8.310 nan 0.000 0.492 121 S N 0.875 116.592 115.700 0.029 0.000 2.541 121 S HA 0.951 5.422 4.470 0.001 0.000 0.280 121 S C -0.505 174.095 174.600 -0.000 0.000 1.112 121 S CA -0.296 57.911 58.200 0.011 0.000 0.925 121 S CB 1.714 64.913 63.200 -0.001 0.000 1.067 121 S HN 1.418 nan 8.310 nan 0.000 0.479 122 A N 1.289 124.107 122.820 -0.004 0.000 2.486 122 A HA 0.747 5.067 4.320 0.001 0.000 0.289 122 A C 0.425 177.998 177.584 -0.018 0.000 1.176 122 A CA -0.724 51.305 52.037 -0.014 0.000 0.757 122 A CB 1.446 20.447 19.000 0.001 0.000 1.337 122 A HN 0.905 nan 8.150 nan 0.000 0.423 123 Q N -0.024 119.761 119.800 -0.024 0.000 2.204 123 Q HA 0.073 4.414 4.340 0.001 0.000 0.198 123 Q C -0.081 175.915 176.000 -0.006 0.000 0.946 123 Q CA 0.663 56.454 55.803 -0.020 0.000 0.859 123 Q CB 0.084 28.805 28.738 -0.029 0.000 0.946 123 Q HN 0.776 nan 8.270 nan 0.000 0.474 124 N N 0.074 118.775 118.700 0.001 0.000 2.466 124 N HA 0.082 4.823 4.740 0.001 0.000 0.294 124 N C 0.891 176.412 175.510 0.017 0.000 1.129 124 N CA 0.363 53.420 53.050 0.012 0.000 0.931 124 N CB 2.140 40.637 38.487 0.018 0.000 1.193 124 N HN 0.044 nan 8.380 nan 0.000 0.500 125 V N -0.108 119.818 119.914 0.021 0.000 2.490 125 V HA -0.130 3.990 4.120 0.001 0.000 0.250 125 V C 0.795 176.910 176.094 0.035 0.000 1.061 125 V CA 1.460 63.776 62.300 0.026 0.000 1.064 125 V CB -0.618 31.221 31.823 0.026 0.000 0.670 125 V HN 0.593 nan 8.190 nan 0.000 0.461 126 N N 0.689 119.411 118.700 0.036 0.000 2.275 126 N HA 0.368 5.109 4.740 0.001 0.000 0.236 126 N C 1.133 176.670 175.510 0.045 0.000 1.154 126 N CA 0.466 53.542 53.050 0.045 0.000 0.866 126 N CB 0.711 39.224 38.487 0.043 0.000 1.093 126 N HN 0.569 nan 8.380 nan 0.000 0.515 127 G N -0.018 108.806 108.800 0.039 0.000 3.678 127 G HA2 0.413 4.374 3.960 0.001 0.000 0.287 127 G HA3 0.413 4.374 3.960 0.001 0.000 0.287 127 G C 0.876 175.800 174.900 0.039 0.000 1.280 127 G CA -0.017 45.106 45.100 0.039 0.000 1.118 127 G HN 0.283 nan 8.290 nan 0.000 0.563 128 G N -0.416 108.413 108.800 0.048 0.000 2.159 128 G HA2 -0.229 3.731 3.960 0.001 0.000 0.170 128 G HA3 -0.229 3.731 3.960 0.001 0.000 0.170 128 G C 0.866 175.799 174.900 0.055 0.000 1.007 128 G CA 0.112 45.242 45.100 0.051 0.000 0.672 128 G HN 0.482 nan 8.290 nan 0.000 0.507 129 Q N -0.391 119.446 119.800 0.061 0.000 2.500 129 Q HA 0.036 4.377 4.340 0.001 0.000 0.213 129 Q C 1.897 177.967 176.000 0.117 0.000 0.974 129 Q CA 1.404 57.252 55.803 0.075 0.000 0.918 129 Q CB 0.111 28.888 28.738 0.065 0.000 0.980 129 Q HN 0.800 nan 8.270 nan 0.000 0.505 130 E N -0.692 119.580 120.200 0.121 0.000 2.378 130 E HA -0.051 4.300 4.350 0.001 0.000 0.200 130 E C 2.000 178.622 176.600 0.035 0.000 0.882 130 E CA 0.958 57.454 56.400 0.159 0.000 1.061 130 E CB 0.212 30.048 29.700 0.226 0.000 1.049 130 E HN 0.299 nan 8.360 nan 0.000 0.494 131 T N -0.129 114.444 114.554 0.030 0.000 2.759 131 T HA -0.171 4.180 4.350 0.001 0.000 0.269 131 T C 2.046 176.758 174.700 0.019 0.000 1.042 131 T CA 1.804 63.907 62.100 0.005 0.000 1.140 131 T CB -0.761 68.122 68.868 0.024 0.000 0.864 131 T HN -0.041 nan 8.240 nan 0.000 0.455 132 T N 2.433 117.013 114.554 0.043 0.000 2.746 132 T HA 0.126 4.476 4.350 0.001 0.000 0.267 132 T C 1.922 176.660 174.700 0.064 0.000 1.039 132 T CA 1.196 63.326 62.100 0.051 0.000 1.142 132 T CB -0.471 68.429 68.868 0.053 0.000 0.866 132 T HN 0.326 nan 8.240 nan 0.000 0.444 133 L N 0.809 122.086 121.223 0.089 0.000 2.093 133 L HA -0.088 4.252 4.340 0.001 0.000 0.208 133 L C 2.922 179.915 176.870 0.204 0.000 1.085 133 L CA 1.206 56.136 54.840 0.151 0.000 0.755 133 L CB -0.622 41.595 42.059 0.264 0.000 0.904 133 L HN 0.296 nan 8.230 nan 0.000 0.435 134 Q N 0.144 119.979 119.800 0.058 0.000 2.135 134 Q HA -0.227 4.113 4.340 0.001 0.000 0.204 134 Q C 2.129 178.159 176.000 0.050 0.000 0.981 134 Q CA 2.425 58.228 55.803 0.001 0.000 0.856 134 Q CB 0.009 28.665 28.738 -0.137 0.000 0.902 134 Q HN 0.655 nan 8.270 nan 0.000 0.425 135 T N -1.626 112.947 114.554 0.032 0.000 2.896 135 T HA -0.027 4.323 4.350 0.001 0.000 0.263 135 T C 1.904 176.601 174.700 -0.005 0.000 1.050 135 T CA 0.662 62.767 62.100 0.008 0.000 1.140 135 T CB -0.312 68.561 68.868 0.008 0.000 0.877 135 T HN 0.215 nan 8.240 nan 0.000 0.457 136 L N -0.702 120.537 121.223 0.025 0.000 2.056 136 L HA 0.093 4.433 4.340 0.001 0.000 0.207 136 L C 1.363 178.162 176.870 -0.118 0.000 1.078 136 L CA 0.826 55.678 54.840 0.020 0.000 0.749 136 L CB -0.690 41.440 42.059 0.119 0.000 0.901 136 L HN 0.203 nan 8.230 nan 0.000 0.433 143 W N 1.931 123.359 121.300 0.212 0.000 2.905 143 W HA 0.361 5.021 4.660 0.001 0.000 0.251 143 W C 1.544 178.085 176.519 0.037 0.000 1.305 143 W CA 1.174 58.609 57.345 0.151 0.000 1.465 143 W CB -0.600 28.895 29.460 0.059 0.000 1.122 143 W HN 0.417 nan 8.180 nan 0.000 0.659 144 G N 0.645 109.558 108.800 0.190 0.000 2.221 144 G HA2 -0.071 3.890 3.960 0.001 0.000 0.265 144 G HA3 -0.071 3.890 3.960 0.001 0.000 0.265 144 G C 0.570 175.531 174.900 0.102 0.000 1.041 144 G CA 0.029 45.187 45.100 0.095 0.000 0.807 144 G HN 0.473 nan 8.290 nan 0.000 0.502 145 A N -1.097 121.795 122.820 0.121 0.000 2.346 145 A HA 0.695 5.015 4.320 0.001 0.000 0.252 145 A C 0.642 178.280 177.584 0.089 0.000 1.089 145 A CA 0.271 52.383 52.037 0.126 0.000 0.797 145 A CB 0.954 20.036 19.000 0.137 0.000 1.047 145 A HN 1.203 nan 8.150 nan 0.000 0.494 146 V N 2.182 122.162 119.914 0.111 0.000 2.333 146 V HA 0.223 4.344 4.120 0.001 0.000 0.274 146 V C -0.103 176.076 176.094 0.141 0.000 1.028 146 V CA -0.102 62.255 62.300 0.095 0.000 0.851 146 V CB 0.532 32.398 31.823 0.071 0.000 1.000 146 V HN 0.618 nan 8.190 nan 0.000 0.456 147 L N 5.287 126.595 121.223 0.141 0.000 2.313 147 L HA 0.416 4.756 4.340 0.001 0.000 0.282 147 L C 0.726 177.680 176.870 0.140 0.000 1.092 147 L CA -0.076 54.897 54.840 0.222 0.000 0.831 147 L CB 0.987 43.174 42.059 0.213 0.000 1.159 147 L HN 0.756 nan 8.230 nan 0.000 0.442 148 T N 0.483 115.132 114.554 0.159 0.000 3.378 148 T HA 0.370 4.720 4.350 0.001 0.000 0.359 148 T C -2.231 172.510 174.700 0.069 0.000 1.815 148 T CA -1.818 60.326 62.100 0.074 0.000 1.509 148 T CB 0.343 69.238 68.868 0.045 0.000 1.049 148 T HN 0.271 nan 8.240 nan 0.000 0.705 149 P HA 0.248 nan 4.420 nan 0.000 0.275 149 P C -1.839 175.434 177.300 -0.046 0.000 1.228 149 P CA -1.417 61.679 63.100 -0.007 0.000 0.786 149 P CB 1.223 32.813 31.700 -0.184 0.000 0.927 150 P HA -0.074 nan 4.420 nan 0.000 0.222 150 P C 0.988 178.251 177.300 -0.062 0.000 1.153 150 P CA 1.237 64.294 63.100 -0.071 0.000 0.798 150 P CB -0.243 31.423 31.700 -0.056 0.000 0.796 151 G N 0.658 109.358 108.800 -0.167 0.000 2.601 151 G HA2 -0.299 3.662 3.960 0.001 0.000 0.261 151 G HA3 -0.299 3.662 3.960 0.001 0.000 0.261 151 G C -0.277 174.421 174.900 -0.337 0.000 1.289 151 G CA 0.107 45.055 45.100 -0.253 0.000 0.920 151 G HN 0.291 nan 8.290 nan 0.000 0.571 152 Y N 1.333 121.555 120.300 -0.131 0.000 2.718 152 Y HA 0.365 4.916 4.550 0.001 0.000 0.322 152 Y C 2.269 178.147 175.900 -0.037 0.000 1.122 152 Y CA 0.577 58.538 58.100 -0.231 0.000 1.348 152 Y CB 0.203 38.475 38.460 -0.313 0.000 1.174 152 Y HN 0.658 nan 8.280 nan 0.000 0.523 153 T N -2.513 112.124 114.554 0.138 0.000 3.500 153 T HA 0.120 4.471 4.350 0.001 0.000 0.244 153 T C -0.267 174.444 174.700 0.018 0.000 0.962 153 T CA 0.022 62.217 62.100 0.159 0.000 0.932 153 T CB -0.346 68.649 68.868 0.211 0.000 1.096 153 T HN 0.175 nan 8.240 nan 0.000 0.617 154 D N -0.296 120.086 120.400 -0.030 0.000 2.751 154 D HA 0.041 4.681 4.640 0.001 0.000 0.236 154 D C 0.235 176.576 176.300 0.070 0.000 1.196 154 D CA -0.498 53.408 54.000 -0.157 0.000 0.741 154 D CB 1.394 41.772 40.800 -0.704 0.000 1.474 154 D HN 0.077 nan 8.370 nan 0.000 0.452 155 E N 1.412 121.660 120.200 0.079 0.000 2.265 155 E HA -0.096 4.254 4.350 0.001 0.000 0.196 155 E C 1.562 178.253 176.600 0.152 0.000 0.996 155 E CA 0.685 57.185 56.400 0.167 0.000 0.832 155 E CB 0.405 30.133 29.700 0.048 0.000 0.756 155 E HN 0.256 nan 8.360 nan 0.000 0.491 156 V N 0.987 120.925 119.914 0.040 0.000 2.427 156 V HA -0.213 3.908 4.120 0.001 0.000 0.248 156 V C 2.197 178.317 176.094 0.043 0.000 1.051 156 V CA 0.950 63.266 62.300 0.027 0.000 1.048 156 V CB -0.279 31.534 31.823 -0.017 0.000 0.666 156 V HN 0.235 nan 8.190 nan 0.000 0.456 157 I N -0.190 120.387 120.570 0.011 0.000 2.163 157 I HA -0.212 3.959 4.170 0.001 0.000 0.243 157 I C 2.420 178.515 176.117 -0.037 0.000 1.085 157 I CA 2.005 63.272 61.300 -0.056 0.000 1.347 157 I CB -1.497 36.404 38.000 -0.165 0.000 1.044 157 I HN 0.310 nan 8.210 nan 0.000 0.408 158 F N 1.378 121.390 119.950 0.103 0.000 2.134 158 F HA -0.159 4.368 4.527 0.001 0.000 0.299 158 F C 2.429 178.253 175.800 0.039 0.000 1.097 158 F CA 1.301 59.350 58.000 0.080 0.000 1.264 158 F CB -0.622 38.392 39.000 0.023 0.000 1.001 158 F HN 0.012 nan 8.300 nan 0.000 0.479 159 K N -0.016 120.510 120.400 0.211 0.000 2.515 159 K HA -0.042 4.278 4.320 0.001 0.000 0.196 159 K C 1.248 177.890 176.600 0.070 0.000 1.038 159 K CA 1.245 57.599 56.287 0.112 0.000 0.967 159 K CB -0.335 32.212 32.500 0.078 0.000 0.780 159 K HN 0.310 nan 8.250 nan 0.000 0.483 160 S N -1.656 114.079 115.700 0.059 0.000 2.741 160 S HA 0.329 4.799 4.470 0.001 0.000 0.247 160 S C 0.934 175.550 174.600 0.027 0.000 1.050 160 S CA 0.077 58.297 58.200 0.033 0.000 1.025 160 S CB 0.907 64.118 63.200 0.018 0.000 0.897 160 S HN 0.356 nan 8.310 nan 0.000 0.508 161 G N 0.740 109.567 108.800 0.045 0.000 2.313 161 G HA2 0.101 4.061 3.960 0.001 0.000 0.215 161 G HA3 0.101 4.061 3.960 0.001 0.000 0.215 161 G C 0.957 175.882 174.900 0.042 0.000 1.023 161 G CA 0.058 45.182 45.100 0.041 0.000 0.626 161 G HN 1.969 nan 8.290 nan 0.000 0.503 162 G N -0.149 108.655 108.800 0.008 0.000 2.370 162 G HA2 -0.099 3.862 3.960 0.001 0.000 0.268 162 G HA3 -0.099 3.862 3.960 0.001 0.000 0.268 162 G C -0.338 174.484 174.900 -0.130 0.000 1.122 162 G CA 0.741 45.844 45.100 0.005 0.000 0.963 162 G HN 1.383 nan 8.290 nan 0.000 0.500 163 N N 0.840 119.407 118.700 -0.221 0.000 2.462 163 N HA 0.409 5.149 4.740 0.001 0.000 0.242 163 N C -0.561 174.642 175.510 -0.512 0.000 1.010 163 N CA -2.030 50.842 53.050 -0.298 0.000 0.939 163 N CB 1.625 40.047 38.487 -0.108 0.000 1.127 163 N HN 0.178 nan 8.380 nan 0.000 0.509 164 P HA -0.027 nan 4.420 nan 0.000 0.236 164 P C 0.645 177.652 177.300 -0.487 0.000 1.177 164 P CA 0.830 63.409 63.100 -0.869 0.000 0.773 164 P CB 0.154 31.182 31.700 -1.119 0.000 0.878 165 Y N 0.557 120.745 120.300 -0.187 0.000 2.243 165 Y HA 0.251 4.801 4.550 0.001 0.000 0.293 165 Y C 1.683 177.611 175.900 0.047 0.000 1.124 165 Y CA 0.481 58.515 58.100 -0.109 0.000 1.159 165 Y CB -0.198 38.253 38.460 -0.014 0.000 1.008 165 Y HN 0.014 nan 8.280 nan 0.000 0.527 166 G N -1.130 107.769 108.800 0.164 0.000 2.387 166 G HA2 0.479 4.439 3.960 0.001 0.000 0.294 166 G HA3 0.479 4.439 3.960 0.001 0.000 0.294 166 G C -1.694 173.241 174.900 0.058 0.000 1.509 166 G CA -0.653 44.526 45.100 0.133 0.000 0.806 166 G HN 0.228 nan 8.290 nan 0.000 0.546 167 A N 0.278 123.116 122.820 0.031 0.000 2.546 167 A HA 0.584 4.904 4.320 0.001 0.000 0.243 167 A C 0.903 178.503 177.584 0.027 0.000 1.063 167 A CA 0.977 53.023 52.037 0.014 0.000 0.757 167 A CB -0.197 18.807 19.000 0.007 0.000 0.991 167 A HN 2.223 nan 8.150 nan 0.000 0.503 168 S N 1.293 117.006 115.700 0.021 0.000 2.547 168 S HA 0.671 5.142 4.470 0.001 0.000 0.281 168 S C -0.870 173.740 174.600 0.017 0.000 1.118 168 S CA -0.695 57.523 58.200 0.029 0.000 0.947 168 S CB 1.474 64.702 63.200 0.048 0.000 1.053 168 S HN 0.825 nan 8.310 nan 0.000 0.482 169 V N 2.208 122.129 119.914 0.012 0.000 2.628 169 V HA 0.534 4.655 4.120 0.001 0.000 0.306 169 V C 0.037 176.133 176.094 0.004 0.000 1.045 169 V CA -0.650 61.652 62.300 0.004 0.000 0.905 169 V CB 2.093 33.913 31.823 -0.006 0.000 0.997 169 V HN 1.019 nan 8.190 nan 0.000 0.436 170 T N 4.299 118.854 114.554 0.003 0.000 2.739 170 T HA 0.463 4.813 4.350 0.001 0.000 0.298 170 T C 0.376 175.072 174.700 -0.006 0.000 0.929 170 T CA -0.076 62.025 62.100 0.001 0.000 1.014 170 T CB 0.706 69.577 68.868 0.006 0.000 0.914 170 T HN 0.912 nan 8.240 nan 0.000 0.509 171 A N 4.134 126.946 122.820 -0.013 0.000 2.492 171 A HA 0.383 4.703 4.320 0.001 0.000 0.254 171 A C 1.061 178.635 177.584 -0.017 0.000 1.091 171 A CA -0.628 51.396 52.037 -0.020 0.000 0.768 171 A CB 0.006 18.987 19.000 -0.032 0.000 1.028 171 A HN 0.863 nan 8.150 nan 0.000 0.498 172 N N 2.005 120.696 118.700 -0.015 0.000 2.301 172 N HA 0.209 4.950 4.740 0.001 0.000 0.247 172 N C 0.732 176.236 175.510 -0.011 0.000 1.347 172 N CA 0.637 53.681 53.050 -0.011 0.000 0.844 172 N CB 0.090 38.573 38.487 -0.006 0.000 1.332 172 N HN 1.475 nan 8.380 nan 0.000 0.494 173 G N 0.228 109.019 108.800 -0.015 0.000 2.245 173 G HA2 -0.332 3.628 3.960 0.001 0.000 0.264 173 G HA3 -0.332 3.628 3.960 0.001 0.000 0.264 173 G C 0.148 175.043 174.900 -0.010 0.000 0.985 173 G CA 0.655 45.748 45.100 -0.012 0.000 0.625 173 G HN 0.447 nan 8.290 nan 0.000 0.536 174 Q N 0.774 120.568 119.800 -0.010 0.000 2.272 174 Q HA 0.530 4.870 4.340 0.001 0.000 0.192 174 Q C -1.745 174.246 176.000 -0.015 0.000 1.059 174 Q CA -0.804 54.992 55.803 -0.010 0.000 1.084 174 Q CB -0.293 28.439 28.738 -0.009 0.000 1.139 174 Q HN 0.402 nan 8.270 nan 0.000 0.593 175 P HA 0.244 nan 4.420 nan 0.000 0.278 175 P C -0.756 176.529 177.300 -0.025 0.000 1.258 175 P CA -0.776 62.310 63.100 -0.023 0.000 0.811 175 P CB 0.440 32.127 31.700 -0.023 0.000 1.063 176 L N 1.175 122.377 121.223 -0.035 0.000 2.462 176 L HA 0.075 4.416 4.340 0.001 0.000 0.272 176 L C 0.365 177.220 176.870 -0.026 0.000 1.166 176 L CA 0.369 55.188 54.840 -0.034 0.000 0.880 176 L CB -0.817 41.213 42.059 -0.050 0.000 1.142 176 L HN 0.269 nan 8.230 nan 0.000 0.473 177 L N 2.963 124.175 121.223 -0.018 0.000 2.483 177 L HA -0.027 4.314 4.340 0.001 0.000 0.277 177 L C 1.576 178.439 176.870 -0.012 0.000 1.248 177 L CA 0.005 54.838 54.840 -0.012 0.000 0.825 177 L CB 0.279 42.335 42.059 -0.006 0.000 1.096 177 L HN 0.667 nan 8.230 nan 0.000 0.512 178 E N 0.880 121.076 120.200 -0.008 0.000 2.072 178 E HA -0.163 4.188 4.350 0.001 0.000 0.190 178 E C 1.511 178.110 176.600 -0.003 0.000 0.982 178 E CA 1.518 57.914 56.400 -0.007 0.000 0.803 178 E CB 0.030 29.727 29.700 -0.005 0.000 0.755 178 E HN 0.546 nan 8.360 nan 0.000 0.453 179 N N 0.635 119.337 118.700 0.002 0.000 2.244 179 N HA -0.123 4.617 4.740 0.001 0.000 0.183 179 N C 0.962 176.477 175.510 0.008 0.000 1.016 179 N CA 1.336 54.392 53.050 0.009 0.000 0.866 179 N CB -0.150 38.346 38.487 0.016 0.000 0.980 179 N HN 0.238 nan 8.380 nan 0.000 0.430 180 D N 1.089 121.490 120.400 0.002 0.000 2.144 180 D HA -0.052 4.588 4.640 0.001 0.000 0.200 180 D C 1.996 178.292 176.300 -0.007 0.000 0.978 180 D CA 0.690 54.689 54.000 -0.002 0.000 0.833 180 D CB -0.147 40.649 40.800 -0.008 0.000 0.961 180 D HN 0.231 nan 8.370 nan 0.000 0.470 181 R N 0.529 121.022 120.500 -0.013 0.000 2.091 181 R HA -0.058 4.283 4.340 0.001 0.000 0.238 181 R C 2.141 178.439 176.300 -0.003 0.000 1.136 181 R CA 1.395 57.484 56.100 -0.018 0.000 0.959 181 R CB -0.209 30.078 30.300 -0.022 0.000 0.856 181 R HN 0.118 nan 8.270 nan 0.000 0.437 182 A N 0.612 123.437 122.820 0.008 0.000 1.975 182 A HA -0.074 4.247 4.320 0.001 0.000 0.215 182 A C 2.106 179.720 177.584 0.051 0.000 1.170 182 A CA 1.277 53.328 52.037 0.023 0.000 0.656 182 A CB -0.146 18.864 19.000 0.017 0.000 0.821 182 A HN 0.376 nan 8.150 nan 0.000 0.449 183 S N -0.105 115.621 115.700 0.043 0.000 2.461 183 S HA 0.033 4.503 4.470 0.001 0.000 0.228 183 S C 1.692 176.329 174.600 0.060 0.000 1.005 183 S CA 0.976 59.218 58.200 0.069 0.000 0.942 183 S CB -0.528 62.694 63.200 0.036 0.000 0.776 183 S HN 0.461 nan 8.310 nan 0.000 0.514 184 I N 1.519 122.104 120.570 0.025 0.000 2.286 184 I HA -0.078 4.092 4.170 0.001 0.000 0.245 184 I C 3.009 179.130 176.117 0.006 0.000 1.104 184 I CA 0.873 62.174 61.300 0.003 0.000 1.397 184 I CB -0.235 37.754 38.000 -0.019 0.000 1.072 184 I HN 0.176 nan 8.210 nan 0.000 0.417 185 R N -0.097 120.415 120.500 0.020 0.000 2.094 185 R HA -0.274 4.066 4.340 0.001 0.000 0.239 185 R C 2.452 178.780 176.300 0.047 0.000 1.137 185 R CA 2.241 58.356 56.100 0.026 0.000 0.943 185 R CB -0.751 29.569 30.300 0.033 0.000 0.850 185 R HN 0.411 nan 8.270 nan 0.000 0.433 186 H N 0.572 119.638 119.070 -0.008 0.000 2.387 186 H HA -0.138 4.419 4.556 0.001 0.000 0.299 186 H C 2.110 177.434 175.328 -0.007 0.000 1.099 186 H CA 2.107 58.152 56.048 -0.004 0.000 1.315 186 H CB -0.045 29.715 29.762 -0.002 0.000 1.380 186 H HN 0.243 nan 8.280 nan 0.000 0.513 187 Q N -0.209 119.496 119.800 -0.159 0.000 2.079 187 Q HA -0.097 4.243 4.340 0.001 0.000 0.200 187 Q C 2.138 178.048 176.000 -0.151 0.000 0.974 187 Q CA 1.795 57.481 55.803 -0.194 0.000 0.840 187 Q CB 0.118 28.814 28.738 -0.071 0.000 0.898 187 Q HN 0.432 nan 8.270 nan 0.000 0.430 188 V N 0.779 120.640 119.914 -0.089 0.000 2.255 188 V HA -0.216 3.905 4.120 0.001 0.000 0.243 188 V C 2.475 178.532 176.094 -0.062 0.000 1.038 188 V CA 1.850 64.116 62.300 -0.057 0.000 1.008 188 V CB -0.782 31.024 31.823 -0.028 0.000 0.645 188 V HN 0.369 nan 8.190 nan 0.000 0.449 189 R N -0.113 120.352 120.500 -0.058 0.000 2.140 189 R HA -0.285 4.056 4.340 0.001 0.000 0.250 189 R C 2.530 178.789 176.300 -0.068 0.000 1.150 189 R CA 2.528 58.604 56.100 -0.040 0.000 0.966 189 R CB -0.345 29.952 30.300 -0.005 0.000 0.869 189 R HN 0.485 nan 8.270 nan 0.000 0.445 190 R N 0.368 120.776 120.500 -0.154 0.000 2.057 190 R HA -0.151 4.189 4.340 0.001 0.000 0.229 190 R C 2.346 178.596 176.300 -0.082 0.000 1.136 190 R CA 1.864 57.872 56.100 -0.153 0.000 0.952 190 R CB -0.287 29.824 30.300 -0.315 0.000 0.848 190 R HN 0.265 nan 8.270 nan 0.000 0.430 191 Q N 0.110 119.863 119.800 -0.079 0.000 2.170 191 Q HA -0.115 4.226 4.340 0.001 0.000 0.203 191 Q C 1.870 177.859 176.000 -0.019 0.000 0.976 191 Q CA 1.704 57.485 55.803 -0.036 0.000 0.858 191 Q CB 0.186 28.906 28.738 -0.031 0.000 0.907 191 Q HN 0.316 nan 8.270 nan 0.000 0.433 192 V N 0.986 120.887 119.914 -0.021 0.000 2.307 192 V HA -0.236 3.885 4.120 0.001 0.000 0.245 192 V C 1.968 178.056 176.094 -0.010 0.000 1.045 192 V CA 2.104 64.397 62.300 -0.011 0.000 1.024 192 V CB -0.583 31.236 31.823 -0.005 0.000 0.651 192 V HN 0.396 nan 8.190 nan 0.000 0.449 193 E N 0.077 120.269 120.200 -0.012 0.000 2.070 193 E HA -0.256 4.095 4.350 0.001 0.000 0.197 193 E C 2.209 178.806 176.600 -0.004 0.000 1.004 193 E CA 1.613 58.009 56.400 -0.006 0.000 0.805 193 E CB -0.265 29.433 29.700 -0.004 0.000 0.744 193 E HN 0.482 nan 8.360 nan 0.000 0.451 194 L N 0.389 121.608 121.223 -0.007 0.000 2.017 194 L HA -0.180 4.160 4.340 0.001 0.000 0.208 194 L C 2.587 179.457 176.870 0.001 0.000 1.073 194 L CA 1.393 56.232 54.840 -0.001 0.000 0.745 194 L CB -0.508 41.552 42.059 0.001 0.000 0.894 194 L HN 0.167 nan 8.230 nan 0.000 0.432 195 T N -0.195 114.359 114.554 -0.001 0.000 2.759 195 T HA -0.204 4.147 4.350 0.001 0.000 0.269 195 T C 1.982 176.675 174.700 -0.011 0.000 1.042 195 T CA 1.191 63.288 62.100 -0.004 0.000 1.140 195 T CB -0.334 68.529 68.868 -0.007 0.000 0.864 195 T HN 0.451 nan 8.240 nan 0.000 0.455 196 A N 2.200 125.013 122.820 -0.011 0.000 1.851 196 A HA -0.170 4.150 4.320 0.001 0.000 0.216 196 A C 2.210 179.789 177.584 -0.009 0.000 1.195 196 A CA 1.771 53.800 52.037 -0.012 0.000 0.622 196 A CB -0.580 18.416 19.000 -0.008 0.000 0.831 196 A HN 0.473 nan 8.150 nan 0.000 0.444 197 K N -1.078 119.320 120.400 -0.004 0.000 2.442 197 K HA -0.059 4.262 4.320 0.001 0.000 0.199 197 K C 1.542 178.141 176.600 -0.002 0.000 1.044 197 K CA 0.840 57.126 56.287 -0.001 0.000 0.941 197 K CB -0.135 32.366 32.500 0.002 0.000 0.759 197 K HN 0.356 nan 8.250 nan 0.000 0.472 198 L N 0.101 121.322 121.223 -0.003 0.000 2.286 198 L HA 0.093 4.433 4.340 0.001 0.000 0.203 198 L C 1.586 178.452 176.870 -0.008 0.000 1.068 198 L CA 1.195 56.033 54.840 -0.002 0.000 0.811 198 L CB -0.279 41.782 42.059 0.002 0.000 0.989 198 L HN 0.062 nan 8.230 nan 0.000 0.467 199 L N -0.178 121.037 121.223 -0.014 0.000 2.005 199 L HA -0.185 4.155 4.340 0.001 0.000 0.207 199 L C 2.480 179.340 176.870 -0.017 0.000 1.072 199 L CA 1.657 56.485 54.840 -0.021 0.000 0.744 199 L CB -0.669 41.370 42.059 -0.033 0.000 0.895 199 L HN 0.336 nan 8.230 nan 0.000 0.433 200 E N 0.874 121.065 120.200 -0.015 0.000 2.110 200 E HA -0.158 4.193 4.350 0.001 0.000 0.193 200 E C 1.819 178.414 176.600 -0.008 0.000 0.988 200 E CA 1.533 57.926 56.400 -0.012 0.000 0.804 200 E CB -0.608 29.087 29.700 -0.009 0.000 0.745 200 E HN 0.282 nan 8.360 nan 0.000 0.458 201 G N -0.421 108.375 108.800 -0.006 0.000 3.262 201 G HA2 0.286 4.247 3.960 0.001 0.000 0.228 201 G HA3 0.286 4.247 3.960 0.001 0.000 0.228 201 G C 0.374 175.270 174.900 -0.005 0.000 1.197 201 G CA -0.055 45.042 45.100 -0.005 0.000 0.819 201 G HN 0.372 nan 8.290 nan 0.000 0.531 202 G N 0.264 109.060 108.800 -0.008 0.000 3.712 202 G HA2 0.510 4.470 3.960 0.001 0.000 0.327 202 G HA3 0.510 4.470 3.960 0.001 0.000 0.327 202 G C -0.436 174.457 174.900 -0.011 0.000 1.566 202 G CA -0.121 44.973 45.100 -0.009 0.000 0.953 202 G HN 0.188 nan 8.290 nan 0.000 0.488 203 S N 0.000 115.694 115.700 -0.010 0.000 2.498 203 S HA 0.000 4.471 4.470 0.001 0.000 0.327 203 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 203 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517