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 2zg3_1_A DATA FIRST_RESID 25 DATA SEQUENCE VYELQVQKSV TVQEGLcVLV PcSFSYPWRS WYSSPPLYVY WFRDGEIPYY DATA SEQUENCE AEVVATNNPD RRVKPETQGR FRLLGDVQKK NcSLSIGDAR MEDTGSYFFR DATA SEQUENCE VERGRDVKYS YQQNKLNLEV TALIEKPDIH FLEPLESGRP TRLScSLPGS DATA SEQUENCE cEAGPPLTFS WTGNALSPLD PETTRSSELT LTPRPEDHGT NLTcQMKRQX DATA SEQUENCE XXXTTERTVQ LNVS 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.062 176.094 -0.054 0.000 1.182 25 V CA 0.000 62.304 62.300 0.007 0.000 1.235 25 V CB 0.000 31.799 31.823 -0.039 0.000 1.184 26 Y N 3.683 123.978 120.300 -0.008 0.000 2.700 26 Y HA 0.629 5.181 4.550 0.004 0.000 0.333 26 Y C 0.565 176.609 175.900 0.241 0.000 1.036 26 Y CA -0.476 57.621 58.100 -0.005 0.000 1.287 26 Y CB 0.704 38.726 38.460 -0.730 0.000 1.132 26 Y HN 0.455 nan 8.280 nan 0.000 0.510 27 E N 3.092 123.532 120.200 0.401 0.000 2.277 27 E HA 0.679 5.032 4.350 0.004 0.000 0.266 27 E C -2.057 174.648 176.600 0.174 0.000 0.901 27 E CA -1.226 55.362 56.400 0.314 0.000 0.782 27 E CB 2.290 32.083 29.700 0.156 0.000 1.228 27 E HN 0.473 nan 8.360 nan 0.000 0.424 28 L N 2.148 123.423 121.223 0.087 0.000 2.438 28 L HA 0.333 4.676 4.340 0.004 0.000 0.270 28 L C -1.554 175.317 176.870 0.002 0.000 0.972 28 L CA -0.337 54.428 54.840 -0.125 0.000 0.831 28 L CB 2.022 43.867 42.059 -0.357 0.000 1.273 28 L HN 0.516 nan 8.230 nan 0.000 0.405 29 Q N 4.617 124.406 119.800 -0.019 0.000 2.325 29 Q HA 0.715 5.058 4.340 0.004 0.000 0.262 29 Q C -1.226 174.787 176.000 0.022 0.000 0.968 29 Q CA -0.380 55.431 55.803 0.012 0.000 0.877 29 Q CB 2.518 31.253 28.738 -0.005 0.000 1.253 29 Q HN 0.564 nan 8.270 nan 0.000 0.448 30 V N 2.534 122.480 119.914 0.054 0.000 3.036 30 V HA 0.157 4.280 4.120 0.004 0.000 0.280 30 V C -1.327 174.810 176.094 0.071 0.000 1.497 30 V CA -0.791 61.550 62.300 0.068 0.000 0.982 30 V CB 2.365 34.267 31.823 0.132 0.000 1.171 30 V HN 0.910 nan 8.190 nan 0.000 0.444 31 Q N 5.754 125.583 119.800 0.048 0.000 2.337 31 Q HA 0.278 4.621 4.340 0.004 0.000 0.270 31 Q C 0.510 176.552 176.000 0.069 0.000 1.002 31 Q CA 0.056 55.886 55.803 0.045 0.000 0.888 31 Q CB 1.109 29.860 28.738 0.021 0.000 1.222 31 Q HN 0.833 nan 8.270 nan 0.000 0.400 32 K N 1.608 122.054 120.400 0.076 0.000 2.097 32 K HA -0.012 4.311 4.320 0.004 0.000 0.205 32 K C 0.739 177.393 176.600 0.091 0.000 1.050 32 K CA 0.756 57.102 56.287 0.098 0.000 0.938 32 K CB 0.035 32.590 32.500 0.092 0.000 0.718 32 K HN 0.451 nan 8.250 nan 0.000 0.442 33 S N 0.224 115.962 115.700 0.063 0.000 2.607 33 S HA 0.572 5.044 4.470 0.004 0.000 0.303 33 S C -1.070 173.549 174.600 0.032 0.000 1.086 33 S CA -0.808 57.426 58.200 0.057 0.000 0.995 33 S CB 1.639 64.868 63.200 0.050 0.000 1.084 33 S HN 0.059 nan 8.310 nan 0.000 0.507 34 V N 1.875 121.804 119.914 0.026 0.000 3.087 34 V HA 0.662 4.785 4.120 0.004 0.000 0.306 34 V C -0.862 175.231 176.094 -0.001 0.000 1.187 34 V CA -0.774 61.523 62.300 -0.005 0.000 0.999 34 V CB 2.280 34.080 31.823 -0.039 0.000 1.049 34 V HN 0.971 nan 8.190 nan 0.000 0.431 35 T N 1.657 116.200 114.554 -0.018 0.000 2.903 35 T HA 0.872 5.225 4.350 0.004 0.000 0.299 35 T C -1.083 173.597 174.700 -0.033 0.000 1.093 35 T CA -0.741 61.351 62.100 -0.014 0.000 1.002 35 T CB 2.057 70.921 68.868 -0.007 0.000 1.127 35 T HN 0.796 nan 8.240 nan 0.000 0.488 36 V N 0.487 120.383 119.914 -0.029 0.000 3.000 36 V HA 0.447 4.570 4.120 0.004 0.000 0.300 36 V C -1.035 175.041 176.094 -0.030 0.000 1.251 36 V CA -1.347 60.927 62.300 -0.043 0.000 0.972 36 V CB 1.807 33.589 31.823 -0.069 0.000 1.065 36 V HN 0.885 nan 8.190 nan 0.000 0.431 37 Q N 1.295 121.075 119.800 -0.034 0.000 2.327 37 Q HA 0.356 4.699 4.340 0.004 0.000 0.254 37 Q C 0.117 176.099 176.000 -0.030 0.000 0.952 37 Q CA -0.233 55.553 55.803 -0.028 0.000 0.884 37 Q CB 1.545 30.264 28.738 -0.031 0.000 1.224 37 Q HN 0.805 nan 8.270 nan 0.000 0.422 38 E N 0.341 120.529 120.200 -0.021 0.000 2.534 38 E HA -0.071 4.282 4.350 0.004 0.000 0.264 38 E C 0.724 177.306 176.600 -0.030 0.000 0.981 38 E CA 1.063 57.452 56.400 -0.018 0.000 0.948 38 E CB 0.114 29.808 29.700 -0.011 0.000 0.934 38 E HN 0.803 nan 8.360 nan 0.000 0.459 39 G N 3.246 112.027 108.800 -0.030 0.000 2.328 39 G HA2 -0.308 3.655 3.960 0.004 0.000 0.256 39 G HA3 -0.308 3.655 3.960 0.004 0.000 0.256 39 G C 0.447 175.315 174.900 -0.052 0.000 1.014 39 G CA 0.631 45.707 45.100 -0.040 0.000 0.620 39 G HN 0.420 nan 8.290 nan 0.000 0.530 40 L N -0.003 121.187 121.223 -0.055 0.000 2.946 40 L HA 0.710 5.053 4.340 0.004 0.000 0.189 40 L C 1.356 178.176 176.870 -0.082 0.000 1.249 40 L CA -0.287 54.515 54.840 -0.064 0.000 1.098 40 L CB 0.539 42.563 42.059 -0.058 0.000 2.064 40 L HN 0.854 nan 8.230 nan 0.000 0.522 41 c N -1.435 117.109 118.600 -0.093 0.000 3.302 41 c HA 0.749 5.322 4.570 0.004 0.000 0.347 41 c C -0.757 173.255 174.090 -0.129 0.000 1.218 41 c CA -0.902 55.349 56.329 -0.130 0.000 1.234 41 c CB 0.627 43.057 42.510 -0.134 0.000 1.551 41 c HN 0.600 nan 8.230 nan 0.000 0.501 42 V N 2.101 121.915 119.914 -0.168 0.000 3.114 42 V HA 0.877 4.999 4.120 0.004 0.000 0.308 42 V C -1.470 174.515 176.094 -0.181 0.000 1.168 42 V CA -0.510 61.701 62.300 -0.150 0.000 1.015 42 V CB 2.017 33.760 31.823 -0.132 0.000 1.050 42 V HN 1.513 nan 8.190 nan 0.000 0.433 43 L N 5.936 127.073 121.223 -0.144 0.000 2.307 43 L HA 0.783 5.125 4.340 0.004 0.000 0.284 43 L C -0.936 175.851 176.870 -0.139 0.000 1.023 43 L CA 0.010 54.762 54.840 -0.146 0.000 0.810 43 L CB 1.740 43.735 42.059 -0.106 0.000 1.231 43 L HN 0.458 nan 8.230 nan 0.000 0.423 44 V N 6.404 126.218 119.914 -0.168 0.000 2.311 44 V HA 0.430 4.553 4.120 0.004 0.000 0.275 44 V C -2.159 173.873 176.094 -0.104 0.000 1.022 44 V CA -1.473 60.737 62.300 -0.150 0.000 0.830 44 V CB 0.903 32.589 31.823 -0.228 0.000 1.012 44 V HN 0.742 nan 8.190 nan 0.000 0.452 45 P HA 0.225 nan 4.420 nan 0.000 0.271 45 P C -0.538 176.750 177.300 -0.019 0.000 1.220 45 P CA 0.082 63.158 63.100 -0.040 0.000 0.768 45 P CB 0.568 32.247 31.700 -0.035 0.000 0.848 46 c N 3.565 122.163 118.600 -0.004 0.000 2.880 46 c HA 0.764 5.337 4.570 0.004 0.000 0.320 46 c C -0.843 173.239 174.090 -0.013 0.000 1.176 46 c CA -0.051 56.286 56.329 0.014 0.000 1.390 46 c CB 0.785 43.346 42.510 0.084 0.000 1.846 46 c HN 0.714 nan 8.230 nan 0.000 0.478 47 S N 3.161 118.837 115.700 -0.040 0.000 2.569 47 S HA 0.953 5.426 4.470 0.004 0.000 0.280 47 S C -0.987 173.569 174.600 -0.073 0.000 1.111 47 S CA -0.575 57.572 58.200 -0.088 0.000 0.887 47 S CB 1.694 64.831 63.200 -0.106 0.000 1.095 47 S HN 1.618 nan 8.310 nan 0.000 0.476 48 F N -1.000 118.825 119.950 -0.208 0.000 2.654 48 F HA 0.882 5.412 4.527 0.004 0.000 0.308 48 F C -0.877 174.891 175.800 -0.054 0.000 1.108 48 F CA -0.758 57.102 58.000 -0.233 0.000 0.957 48 F CB 1.239 39.990 39.000 -0.415 0.000 1.309 48 F HN 0.856 nan 8.300 nan 0.000 0.446 49 S N 1.386 117.193 115.700 0.178 0.000 2.599 49 S HA 0.913 5.386 4.470 0.004 0.000 0.287 49 S C -1.568 173.205 174.600 0.289 0.000 1.105 49 S CA -0.674 57.578 58.200 0.087 0.000 0.899 49 S CB 2.182 65.357 63.200 -0.043 0.000 1.100 49 S HN 1.638 nan 8.310 nan 0.000 0.482 50 Y N -1.988 118.301 120.300 -0.019 0.000 2.604 50 Y HA 0.743 5.295 4.550 0.004 0.000 0.331 50 Y C -3.331 172.423 175.900 -0.244 0.000 1.158 50 Y CA -2.236 55.679 58.100 -0.309 0.000 1.056 50 Y CB 0.458 38.836 38.460 -0.136 0.000 1.330 50 Y HN 0.582 nan 8.280 nan 0.000 0.457 51 P HA 0.045 nan 4.420 nan 0.000 0.271 51 P C -1.229 176.222 177.300 0.251 0.000 1.226 51 P CA 0.388 63.441 63.100 -0.078 0.000 0.765 51 P CB 0.870 32.543 31.700 -0.045 0.000 0.835 52 W N 5.432 126.655 121.300 -0.129 0.000 2.587 52 W HA 0.234 4.897 4.660 0.005 0.000 0.324 52 W C 0.757 177.303 176.519 0.045 0.000 1.008 52 W CA -0.984 56.358 57.345 -0.004 0.000 1.265 52 W CB 1.691 31.096 29.460 -0.092 0.000 1.328 52 W HN 0.427 nan 8.180 nan 0.000 0.432 53 R N 2.303 122.560 120.500 -0.405 0.000 2.226 53 R HA -0.223 4.120 4.340 0.004 0.000 0.246 53 R C 1.822 177.982 176.300 -0.233 0.000 1.161 53 R CA 1.766 57.709 56.100 -0.262 0.000 0.997 53 R CB -0.191 30.032 30.300 -0.129 0.000 0.870 53 R HN 0.686 nan 8.270 nan 0.000 0.465 54 S N -2.289 113.012 115.700 -0.665 0.000 3.017 54 S HA -0.171 4.302 4.470 0.004 0.000 0.283 54 S C 0.343 174.898 174.600 -0.075 0.000 1.304 54 S CA 1.219 59.257 58.200 -0.271 0.000 1.224 54 S CB -2.469 60.724 63.200 -0.013 0.000 1.480 54 S HN 0.577 nan 8.310 nan 0.000 0.698 55 W N 0.365 121.479 121.300 -0.310 0.000 2.030 55 W HA 0.610 5.273 4.660 0.004 0.000 0.371 55 W C 1.116 177.558 176.519 -0.128 0.000 1.456 55 W CA -1.352 55.878 57.345 -0.191 0.000 1.570 55 W CB -0.734 28.695 29.460 -0.052 0.000 1.249 55 W HN 0.044 nan 8.180 nan 0.000 0.677 56 Y N 1.467 121.845 120.300 0.131 0.000 2.173 56 Y HA -0.271 4.282 4.550 0.005 0.000 0.282 56 Y C 2.391 178.149 175.900 -0.236 0.000 1.192 56 Y CA 2.423 60.513 58.100 -0.017 0.000 1.176 56 Y CB -1.487 37.016 38.460 0.072 0.000 0.969 56 Y HN 0.259 nan 8.280 nan 0.000 0.519 57 S N 0.063 115.441 115.700 -0.535 0.000 2.898 57 S HA 0.084 4.557 4.470 0.004 0.000 0.324 57 S C 0.268 174.642 174.600 -0.376 0.000 1.171 57 S CA -0.085 57.721 58.200 -0.657 0.000 1.288 57 S CB 0.216 62.599 63.200 -1.362 0.000 1.490 57 S HN 0.206 nan 8.310 nan 0.000 0.570 58 S N 5.138 120.796 115.700 -0.070 0.000 2.457 58 S HA 0.399 4.872 4.470 0.004 0.000 0.216 58 S C -1.750 172.926 174.600 0.127 0.000 1.392 58 S CA -1.404 56.890 58.200 0.156 0.000 1.102 58 S CB -0.060 63.222 63.200 0.136 0.000 1.114 58 S HN 0.752 nan 8.310 nan 0.000 0.484 59 P HA 0.334 nan 4.420 nan 0.000 0.272 59 P C -2.816 174.451 177.300 -0.055 0.000 1.240 59 P CA -1.411 61.732 63.100 0.071 0.000 0.791 59 P CB -0.240 31.538 31.700 0.130 0.000 0.978 60 P HA 0.063 nan 4.420 nan 0.000 0.269 60 P C -0.647 176.319 177.300 -0.557 0.000 1.209 60 P CA -0.144 62.731 63.100 -0.375 0.000 0.776 60 P CB 0.502 31.941 31.700 -0.435 0.000 0.876 61 L N 4.790 125.637 121.223 -0.627 0.000 2.265 61 L HA 0.387 4.730 4.340 0.004 0.000 0.289 61 L C -1.170 175.311 176.870 -0.648 0.000 1.033 61 L CA -0.716 53.800 54.840 -0.541 0.000 0.814 61 L CB -0.069 41.780 42.059 -0.351 0.000 1.203 61 L HN 0.229 nan 8.230 nan 0.000 0.423 62 Y N 4.551 124.720 120.300 -0.217 0.000 2.352 62 Y HA 0.648 5.200 4.550 0.004 0.000 0.339 62 Y C 0.036 175.619 175.900 -0.529 0.000 0.992 62 Y CA -0.980 56.916 58.100 -0.340 0.000 1.100 62 Y CB 2.040 40.360 38.460 -0.233 0.000 1.192 62 Y HN 0.517 nan 8.280 nan 0.000 0.458 63 V N 0.557 120.108 119.914 -0.605 0.000 2.769 63 V HA 0.725 4.847 4.120 0.004 0.000 0.312 63 V C -1.664 173.737 176.094 -1.155 0.000 1.061 63 V CA -1.133 60.670 62.300 -0.827 0.000 0.931 63 V CB 1.782 33.286 31.823 -0.531 0.000 1.010 63 V HN 0.628 nan 8.190 nan 0.000 0.433 64 Y N 1.052 120.818 120.300 -0.891 0.000 2.553 64 Y HA 0.702 5.255 4.550 0.005 0.000 0.347 64 Y C -1.077 174.182 175.900 -1.069 0.000 1.019 64 Y CA -1.174 56.400 58.100 -0.877 0.000 1.032 64 Y CB 2.076 39.923 38.460 -1.021 0.000 1.284 64 Y HN 0.796 nan 8.280 nan 0.000 0.466 65 W N 2.548 123.495 121.300 -0.589 0.000 2.554 65 W HA 0.681 5.344 4.660 0.005 0.000 0.324 65 W C -1.500 174.670 176.519 -0.582 0.000 1.018 65 W CA -0.429 56.709 57.345 -0.345 0.000 1.243 65 W CB 1.219 30.638 29.460 -0.068 0.000 1.345 65 W HN 0.309 nan 8.180 nan 0.000 0.441 66 F N 2.067 121.946 119.950 -0.117 0.000 2.594 66 F HA 0.591 5.120 4.527 0.005 0.000 0.335 66 F C 0.778 176.646 175.800 0.113 0.000 1.058 66 F CA -1.324 56.582 58.000 -0.156 0.000 0.981 66 F CB 0.959 39.632 39.000 -0.547 0.000 1.289 66 F HN -0.061 nan 8.300 nan 0.000 0.490 67 R N 0.819 121.500 120.500 0.302 0.000 2.615 67 R HA 0.122 4.465 4.340 0.004 0.000 0.270 67 R C -1.061 175.380 176.300 0.235 0.000 1.081 67 R CA -0.622 55.488 56.100 0.016 0.000 1.154 67 R CB 0.529 30.795 30.300 -0.057 0.000 1.063 67 R HN 0.602 nan 8.270 nan 0.000 0.519 68 D N -0.120 120.326 120.400 0.076 0.000 2.450 68 D HA 0.172 4.815 4.640 0.004 0.000 0.247 68 D C 0.923 177.259 176.300 0.061 0.000 1.162 68 D CA 1.897 55.987 54.000 0.150 0.000 0.879 68 D CB 0.338 41.157 40.800 0.033 0.000 1.163 68 D HN 0.642 nan 8.370 nan 0.000 0.472 69 G N 2.961 111.743 108.800 -0.030 0.000 2.179 69 G HA2 -0.268 3.695 3.960 0.004 0.000 0.260 69 G HA3 -0.268 3.695 3.960 0.004 0.000 0.260 69 G C 0.185 175.063 174.900 -0.036 0.000 0.977 69 G CA 0.242 45.286 45.100 -0.094 0.000 0.641 69 G HN 0.587 nan 8.290 nan 0.000 0.533 70 E N -0.326 119.930 120.200 0.093 0.000 2.343 70 E HA 0.484 4.837 4.350 0.004 0.000 0.269 70 E C -0.158 176.398 176.600 -0.072 0.000 1.047 70 E CA -0.659 55.761 56.400 0.033 0.000 0.874 70 E CB 1.046 30.792 29.700 0.077 0.000 1.033 70 E HN 0.197 nan 8.360 nan 0.000 0.409 71 I N 4.266 124.762 120.570 -0.123 0.000 2.312 71 I HA 0.083 4.256 4.170 0.004 0.000 0.291 71 I C -1.692 174.140 176.117 -0.475 0.000 1.031 71 I CA -1.978 59.204 61.300 -0.196 0.000 1.293 71 I CB 0.779 38.805 38.000 0.043 0.000 1.403 71 I HN 0.329 nan 8.210 nan 0.000 0.484 72 P HA -0.282 nan 4.420 nan 0.000 0.221 72 P C 1.424 178.279 177.300 -0.741 0.000 1.160 72 P CA 2.021 64.461 63.100 -1.101 0.000 0.933 72 P CB -0.102 31.042 31.700 -0.926 0.000 0.793 73 Y N -3.055 116.915 120.300 -0.550 0.000 2.173 73 Y HA -0.238 4.315 4.550 0.005 0.000 0.282 73 Y C 1.815 177.254 175.900 -0.769 0.000 1.192 73 Y CA 1.176 58.843 58.100 -0.720 0.000 1.176 73 Y CB -0.968 36.863 38.460 -1.047 0.000 0.969 73 Y HN 0.145 nan 8.280 nan 0.000 0.519 74 Y N -1.764 118.524 120.300 -0.019 0.000 2.500 74 Y HA 0.548 5.101 4.550 0.004 0.000 0.246 74 Y C 0.794 176.673 175.900 -0.035 0.000 1.146 74 Y CA -0.394 57.694 58.100 -0.019 0.000 1.230 74 Y CB 0.240 38.694 38.460 -0.010 0.000 1.214 74 Y HN -0.090 nan 8.280 nan 0.000 0.526 75 A N 0.763 123.586 122.820 0.004 0.000 2.295 75 A HA 0.459 4.781 4.320 0.004 0.000 0.318 75 A C -0.236 177.473 177.584 0.209 0.000 1.134 75 A CA -0.606 51.474 52.037 0.072 0.000 0.827 75 A CB 0.482 19.468 19.000 -0.023 0.000 1.136 75 A HN 0.315 nan 8.150 nan 0.000 0.493 76 E N 0.647 120.964 120.200 0.196 0.000 2.259 76 E HA 0.384 4.736 4.350 0.004 0.000 0.281 76 E C 0.002 176.724 176.600 0.203 0.000 1.027 76 E CA -0.593 55.906 56.400 0.166 0.000 0.838 76 E CB 1.277 31.033 29.700 0.094 0.000 1.066 76 E HN 0.564 nan 8.360 nan 0.000 0.401 77 V N 1.337 121.312 119.914 0.102 0.000 3.096 77 V HA -0.022 4.100 4.120 0.004 0.000 0.306 77 V C 1.316 177.359 176.094 -0.085 0.000 1.088 77 V CA -0.074 62.129 62.300 -0.162 0.000 1.129 77 V CB 0.926 32.607 31.823 -0.236 0.000 1.014 77 V HN 0.662 nan 8.190 nan 0.000 0.486 78 V N -0.193 119.648 119.914 -0.122 0.000 2.878 78 V HA 0.648 4.770 4.120 0.004 0.000 0.250 78 V C 0.811 176.863 176.094 -0.070 0.000 1.075 78 V CA 0.986 63.199 62.300 -0.145 0.000 1.096 78 V CB -0.322 31.366 31.823 -0.226 0.000 0.724 78 V HN 1.867 nan 8.190 nan 0.000 0.467 79 A N -1.075 121.733 122.820 -0.019 0.000 2.555 79 A HA 0.735 5.058 4.320 0.004 0.000 0.297 79 A C -0.476 177.090 177.584 -0.030 0.000 1.060 79 A CA 0.311 52.382 52.037 0.056 0.000 0.710 79 A CB 1.591 20.707 19.000 0.194 0.000 1.282 79 A HN 0.486 nan 8.150 nan 0.000 0.399 80 T N 0.229 114.745 114.554 -0.064 0.000 2.830 80 T HA 0.428 4.781 4.350 0.004 0.000 0.322 80 T C -0.314 174.297 174.700 -0.147 0.000 1.501 80 T CA 0.130 62.102 62.100 -0.214 0.000 1.036 80 T CB 1.142 69.829 68.868 -0.301 0.000 1.379 80 T HN 1.114 nan 8.240 nan 0.000 0.493 81 N N 2.149 120.727 118.700 -0.203 0.000 2.236 81 N HA 0.049 4.792 4.740 0.004 0.000 0.196 81 N C -0.066 175.454 175.510 0.017 0.000 1.114 81 N CA -0.308 52.705 53.050 -0.062 0.000 0.859 81 N CB 0.039 38.504 38.487 -0.036 0.000 0.982 81 N HN 0.431 nan 8.380 nan 0.000 0.493 82 N N 2.592 121.217 118.700 -0.124 0.000 2.422 82 N HA 0.155 4.898 4.740 0.004 0.000 0.264 82 N C -1.908 173.537 175.510 -0.109 0.000 1.063 82 N CA -1.432 51.499 53.050 -0.198 0.000 0.959 82 N CB 1.542 39.721 38.487 -0.514 0.000 1.087 82 N HN 0.061 nan 8.380 nan 0.000 0.483 83 P HA 0.142 nan 4.420 nan 0.000 0.253 83 P C -0.513 176.766 177.300 -0.036 0.000 1.281 83 P CA 0.351 63.438 63.100 -0.021 0.000 0.792 83 P CB 0.637 32.348 31.700 0.019 0.000 1.193 84 D N -0.957 119.399 120.400 -0.074 0.000 2.531 84 D HA 0.036 4.679 4.640 0.004 0.000 0.263 84 D C 0.873 177.157 176.300 -0.027 0.000 1.057 84 D CA 0.256 54.226 54.000 -0.051 0.000 0.909 84 D CB -0.229 40.526 40.800 -0.074 0.000 1.236 84 D HN 0.011 nan 8.370 nan 0.000 0.494 85 R N 2.469 122.954 120.500 -0.024 0.000 2.458 85 R HA 0.075 4.418 4.340 0.004 0.000 0.303 85 R C 0.077 176.394 176.300 0.029 0.000 1.013 85 R CA -0.222 55.898 56.100 0.033 0.000 1.026 85 R CB 0.044 30.420 30.300 0.127 0.000 0.948 85 R HN -0.061 nan 8.270 nan 0.000 0.417 86 R N 2.782 123.304 120.500 0.037 0.000 2.643 86 R HA 0.227 4.570 4.340 0.004 0.000 0.270 86 R C -0.959 175.364 176.300 0.038 0.000 1.061 86 R CA -0.360 55.760 56.100 0.033 0.000 1.107 86 R CB 0.718 31.040 30.300 0.036 0.000 0.999 86 R HN 0.407 nan 8.270 nan 0.000 0.460 87 V N 4.313 124.243 119.914 0.026 0.000 2.547 87 V HA 0.203 4.326 4.120 0.004 0.000 0.299 87 V C -0.136 175.971 176.094 0.021 0.000 1.040 87 V CA -0.861 61.451 62.300 0.019 0.000 0.913 87 V CB 1.772 33.603 31.823 0.013 0.000 0.992 87 V HN 0.817 nan 8.190 nan 0.000 0.449 88 K N 5.632 126.039 120.400 0.012 0.000 2.466 88 K HA -0.002 4.320 4.320 0.004 0.000 0.278 88 K C -1.709 174.897 176.600 0.010 0.000 1.048 88 K CA -0.618 55.675 56.287 0.009 0.000 1.088 88 K CB 0.450 32.942 32.500 -0.013 0.000 0.884 88 K HN 0.397 nan 8.250 nan 0.000 0.478 89 P HA -0.235 nan 4.420 nan 0.000 0.217 89 P C 0.274 177.592 177.300 0.029 0.000 1.151 89 P CA 1.386 64.500 63.100 0.024 0.000 0.849 89 P CB 0.282 31.996 31.700 0.022 0.000 0.787 90 E N -1.141 119.074 120.200 0.024 0.000 2.072 90 E HA -0.140 4.213 4.350 0.004 0.000 0.191 90 E C 1.916 178.552 176.600 0.061 0.000 0.985 90 E CA 1.939 58.361 56.400 0.037 0.000 0.801 90 E CB -1.664 28.052 29.700 0.027 0.000 0.750 90 E HN 0.388 nan 8.360 nan 0.000 0.452 91 T N -1.752 112.813 114.554 0.019 0.000 3.067 91 T HA 0.016 4.369 4.350 0.004 0.000 0.257 91 T C 0.717 175.506 174.700 0.147 0.000 1.105 91 T CA -0.261 61.879 62.100 0.066 0.000 1.104 91 T CB -0.163 68.526 68.868 -0.299 0.000 0.925 91 T HN -0.003 nan 8.240 nan 0.000 0.498 92 Q N 1.144 120.990 119.800 0.077 0.000 2.283 92 Q HA 0.374 4.717 4.340 0.004 0.000 0.301 92 Q C 1.480 177.528 176.000 0.081 0.000 1.063 92 Q CA 0.813 56.659 55.803 0.071 0.000 0.952 92 Q CB 0.207 28.972 28.738 0.044 0.000 1.166 92 Q HN 0.592 nan 8.270 nan 0.000 0.381 93 G N 2.614 111.457 108.800 0.072 0.000 2.363 93 G HA2 -0.366 3.597 3.960 0.004 0.000 0.238 93 G HA3 -0.366 3.597 3.960 0.004 0.000 0.238 93 G C 0.983 175.911 174.900 0.046 0.000 1.062 93 G CA 0.501 45.632 45.100 0.050 0.000 0.629 93 G HN 0.638 nan 8.290 nan 0.000 0.514 94 R N -0.939 119.619 120.500 0.097 0.000 2.206 94 R HA 0.356 4.699 4.340 0.004 0.000 0.198 94 R C -0.011 176.240 176.300 -0.083 0.000 0.986 94 R CA 0.269 56.389 56.100 0.035 0.000 1.029 94 R CB 0.307 30.668 30.300 0.101 0.000 0.966 94 R HN 0.314 nan 8.270 nan 0.000 0.487 95 F N 1.797 121.706 119.950 -0.069 0.000 2.361 95 F HA 0.416 4.946 4.527 0.005 0.000 0.364 95 F C 0.134 175.887 175.800 -0.078 0.000 1.117 95 F CA -0.588 57.347 58.000 -0.108 0.000 1.071 95 F CB 1.085 40.013 39.000 -0.121 0.000 1.188 95 F HN -0.333 nan 8.300 nan 0.000 0.464 96 R N 3.667 124.161 120.500 -0.009 0.000 2.686 96 R HA 0.534 4.877 4.340 0.004 0.000 0.283 96 R C -1.307 174.997 176.300 0.007 0.000 0.978 96 R CA -1.146 54.962 56.100 0.014 0.000 0.897 96 R CB 2.575 32.870 30.300 -0.008 0.000 1.192 96 R HN 0.534 nan 8.270 nan 0.000 0.457 97 L N 4.608 125.866 121.223 0.059 0.000 2.295 97 L HA 0.260 4.603 4.340 0.004 0.000 0.288 97 L C 0.244 177.147 176.870 0.054 0.000 1.079 97 L CA -0.178 54.718 54.840 0.094 0.000 0.830 97 L CB 0.249 42.404 42.059 0.161 0.000 1.200 97 L HN 0.344 nan 8.230 nan 0.000 0.438 98 L N 2.698 123.937 121.223 0.027 0.000 2.540 98 L HA 0.552 4.895 4.340 0.004 0.000 0.215 98 L C 1.312 178.200 176.870 0.029 0.000 1.204 98 L CA -0.146 54.700 54.840 0.010 0.000 0.841 98 L CB -0.194 41.855 42.059 -0.017 0.000 1.420 98 L HN 0.726 nan 8.230 nan 0.000 0.519 99 G N 0.271 109.078 108.800 0.013 0.000 2.791 99 G HA2 -0.259 3.703 3.960 0.004 0.000 0.256 99 G HA3 -0.259 3.703 3.960 0.004 0.000 0.256 99 G C -0.725 174.192 174.900 0.029 0.000 1.380 99 G CA -0.157 44.952 45.100 0.014 0.000 0.904 99 G HN 0.775 nan 8.290 nan 0.000 0.563 100 D N -0.684 119.728 120.400 0.020 0.000 2.280 100 D HA 0.441 5.084 4.640 0.004 0.000 0.236 100 D C 1.636 177.968 176.300 0.054 0.000 1.082 100 D CA -0.210 53.804 54.000 0.023 0.000 0.834 100 D CB 1.542 42.339 40.800 -0.005 0.000 1.100 100 D HN 0.173 nan 8.370 nan 0.000 0.486 101 V N 3.791 123.764 119.914 0.098 0.000 2.515 101 V HA -0.192 3.931 4.120 0.004 0.000 0.250 101 V C 2.096 178.281 176.094 0.152 0.000 1.058 101 V CA 1.306 63.731 62.300 0.208 0.000 1.064 101 V CB -0.289 31.635 31.823 0.168 0.000 0.675 101 V HN 0.597 nan 8.190 nan 0.000 0.461 102 Q N 0.226 120.051 119.800 0.041 0.000 2.515 102 Q HA -0.011 4.332 4.340 0.004 0.000 0.212 102 Q C 0.837 176.803 176.000 -0.056 0.000 0.970 102 Q CA 0.678 56.477 55.803 -0.008 0.000 0.941 102 Q CB -0.078 28.641 28.738 -0.032 0.000 0.998 102 Q HN 0.591 nan 8.270 nan 0.000 0.518 103 K N 0.457 120.810 120.400 -0.079 0.000 3.202 103 K HA 0.194 4.517 4.320 0.004 0.000 0.206 103 K C -0.200 176.258 176.600 -0.237 0.000 1.142 103 K CA -0.231 55.976 56.287 -0.133 0.000 0.979 103 K CB 0.702 33.151 32.500 -0.085 0.000 0.863 103 K HN -0.040 nan 8.250 nan 0.000 0.479 104 K N -0.719 119.409 120.400 -0.453 0.000 3.445 104 K HA -0.225 4.098 4.320 0.004 0.000 0.316 104 K C 0.053 176.261 176.600 -0.653 0.000 1.278 104 K CA 0.839 56.615 56.287 -0.852 0.000 0.976 104 K CB -1.033 31.155 32.500 -0.519 0.000 1.238 104 K HN 0.313 nan 8.250 nan 0.000 0.430 105 N N 1.209 119.768 118.700 -0.235 0.000 2.408 105 N HA 0.120 4.863 4.740 0.004 0.000 0.257 105 N C 0.420 176.077 175.510 0.246 0.000 1.064 105 N CA -0.182 52.865 53.050 -0.005 0.000 0.952 105 N CB 0.685 39.175 38.487 0.005 0.000 1.093 105 N HN 0.331 nan 8.380 nan 0.000 0.490 106 c N 0.572 119.295 118.600 0.205 0.000 3.255 106 c HA 0.404 4.976 4.570 0.004 0.000 0.282 106 c C 0.471 174.697 174.090 0.226 0.000 1.441 106 c CA -0.856 55.567 56.329 0.156 0.000 1.785 106 c CB -1.713 40.438 42.510 -0.598 0.000 2.583 106 c HN 0.511 nan 8.230 nan 0.000 0.615 107 S N 1.992 117.763 115.700 0.118 0.000 2.563 107 S HA 0.297 4.770 4.470 0.004 0.000 0.294 107 S C -0.498 174.110 174.600 0.013 0.000 1.279 107 S CA 0.277 58.502 58.200 0.041 0.000 1.069 107 S CB 0.461 63.661 63.200 0.001 0.000 0.828 107 S HN 0.554 nan 8.310 nan 0.000 0.497 108 L N 3.313 124.457 121.223 -0.131 0.000 2.322 108 L HA 0.543 4.886 4.340 0.004 0.000 0.281 108 L C 0.044 176.758 176.870 -0.260 0.000 1.014 108 L CA -0.072 54.616 54.840 -0.252 0.000 0.815 108 L CB 1.843 43.526 42.059 -0.625 0.000 1.247 108 L HN 0.653 nan 8.230 nan 0.000 0.421 109 S N 5.953 121.518 115.700 -0.226 0.000 2.438 109 S HA 0.658 5.131 4.470 0.004 0.000 0.293 109 S C -0.498 173.865 174.600 -0.395 0.000 1.141 109 S CA -0.554 57.500 58.200 -0.243 0.000 1.080 109 S CB 0.156 63.262 63.200 -0.157 0.000 0.978 109 S HN 0.496 nan 8.310 nan 0.000 0.479 110 I N 4.760 125.044 120.570 -0.477 0.000 2.382 110 I HA 0.458 4.631 4.170 0.004 0.000 0.285 110 I C 0.785 176.620 176.117 -0.470 0.000 1.007 110 I CA -0.624 60.226 61.300 -0.750 0.000 1.142 110 I CB 1.495 38.973 38.000 -0.870 0.000 1.289 110 I HN 0.753 nan 8.210 nan 0.000 0.453 111 G N 2.687 111.252 108.800 -0.392 0.000 2.441 111 G HA2 0.371 4.333 3.960 0.004 0.000 0.334 111 G HA3 0.371 4.333 3.960 0.004 0.000 0.334 111 G C -0.171 174.639 174.900 -0.150 0.000 1.161 111 G CA -0.337 44.634 45.100 -0.215 0.000 0.935 111 G HN 0.750 nan 8.290 nan 0.000 0.488 112 D N -0.894 119.447 120.400 -0.098 0.000 2.704 112 D HA -0.030 4.613 4.640 0.004 0.000 0.232 112 D C 1.033 177.306 176.300 -0.044 0.000 1.183 112 D CA 0.845 54.810 54.000 -0.058 0.000 0.647 112 D CB -1.095 39.685 40.800 -0.033 0.000 1.013 112 D HN 0.914 nan 8.370 nan 0.000 0.415 113 A N 1.299 124.080 122.820 -0.066 0.000 2.644 113 A HA 0.296 4.618 4.320 0.004 0.000 0.230 113 A C 0.672 178.264 177.584 0.012 0.000 1.080 113 A CA 0.617 52.633 52.037 -0.035 0.000 0.773 113 A CB 0.397 19.369 19.000 -0.048 0.000 1.007 113 A HN 0.414 nan 8.150 nan 0.000 0.512 114 R N 1.312 121.844 120.500 0.053 0.000 2.698 114 R HA 0.357 4.699 4.340 0.004 0.000 0.275 114 R C 0.595 176.935 176.300 0.066 0.000 1.001 114 R CA -1.012 55.123 56.100 0.058 0.000 0.896 114 R CB 1.106 31.455 30.300 0.081 0.000 1.218 114 R HN 0.766 nan 8.270 nan 0.000 0.462 115 M N 1.122 120.750 119.600 0.048 0.000 2.202 115 M HA -0.120 4.362 4.480 0.004 0.000 0.262 115 M C 1.020 177.359 176.300 0.065 0.000 1.063 115 M CA 1.749 57.078 55.300 0.048 0.000 1.097 115 M CB -0.515 32.104 32.600 0.031 0.000 1.382 115 M HN 0.489 nan 8.290 nan 0.000 0.413 116 E N 0.616 120.857 120.200 0.069 0.000 2.153 116 E HA -0.155 4.198 4.350 0.004 0.000 0.194 116 E C 1.507 178.175 176.600 0.113 0.000 0.988 116 E CA 1.076 57.520 56.400 0.073 0.000 0.811 116 E CB -0.417 29.321 29.700 0.064 0.000 0.746 116 E HN 0.474 nan 8.360 nan 0.000 0.466 117 D N 0.431 120.932 120.400 0.169 0.000 2.310 117 D HA -0.063 4.580 4.640 0.004 0.000 0.212 117 D C 0.068 176.555 176.300 0.312 0.000 0.965 117 D CA 0.660 54.834 54.000 0.291 0.000 0.879 117 D CB -0.484 40.551 40.800 0.392 0.000 0.921 117 D HN 0.103 nan 8.370 nan 0.000 0.510 118 T N 0.995 115.662 114.554 0.190 0.000 2.866 118 T HA 0.396 4.748 4.350 0.004 0.000 0.293 118 T C 0.767 175.554 174.700 0.145 0.000 1.005 118 T CA 0.566 62.764 62.100 0.163 0.000 1.162 118 T CB 1.002 69.927 68.868 0.095 0.000 0.968 118 T HN 0.326 nan 8.240 nan 0.000 0.530 119 G N 1.565 110.472 108.800 0.178 0.000 2.345 119 G HA2 0.401 4.363 3.960 0.004 0.000 0.285 119 G HA3 0.401 4.363 3.960 0.004 0.000 0.285 119 G C -0.947 174.005 174.900 0.087 0.000 1.297 119 G CA -0.394 44.736 45.100 0.050 0.000 0.875 119 G HN 0.771 nan 8.290 nan 0.000 0.506 120 S N -1.369 114.288 115.700 -0.072 0.000 2.651 120 S HA 0.905 5.377 4.470 0.004 0.000 0.291 120 S C -1.387 173.152 174.600 -0.102 0.000 1.141 120 S CA -0.493 57.752 58.200 0.074 0.000 1.027 120 S CB 1.029 64.282 63.200 0.089 0.000 1.043 120 S HN 0.735 nan 8.310 nan 0.000 0.530 121 Y N 1.725 122.219 120.300 0.324 0.000 2.513 121 Y HA 0.543 5.096 4.550 0.005 0.000 0.340 121 Y C -0.484 175.835 175.900 0.697 0.000 1.055 121 Y CA -1.158 57.222 58.100 0.467 0.000 1.020 121 Y CB 1.334 40.023 38.460 0.381 0.000 1.301 121 Y HN 0.734 nan 8.280 nan 0.000 0.453 122 F N 0.585 120.895 119.950 0.601 0.000 2.598 122 F HA 0.837 5.366 4.527 0.004 0.000 0.327 122 F C -1.675 174.245 175.800 0.200 0.000 1.057 122 F CA -2.251 56.010 58.000 0.434 0.000 0.957 122 F CB 1.245 40.389 39.000 0.239 0.000 1.278 122 F HN 0.312 nan 8.300 nan 0.000 0.484 123 F N 2.411 122.154 119.950 -0.345 0.000 2.480 123 F HA 0.716 5.246 4.527 0.005 0.000 0.329 123 F C -0.494 175.192 175.800 -0.190 0.000 1.091 123 F CA -0.751 56.708 58.000 -0.902 0.000 0.972 123 F CB 1.400 39.601 39.000 -1.331 0.000 1.150 123 F HN 0.795 nan 8.300 nan 0.000 0.467 124 R N 4.790 124.695 120.500 -0.992 0.000 2.795 124 R HA 0.780 5.123 4.340 0.004 0.000 0.275 124 R C -1.910 173.993 176.300 -0.661 0.000 0.981 124 R CA -0.842 54.990 56.100 -0.447 0.000 0.917 124 R CB 2.069 32.290 30.300 -0.131 0.000 1.202 124 R HN 0.639 nan 8.270 nan 0.000 0.469 125 V N -0.843 118.943 119.914 -0.213 0.000 2.769 125 V HA 0.717 4.840 4.120 0.004 0.000 0.312 125 V C -0.959 175.106 176.094 -0.048 0.000 1.061 125 V CA -0.685 61.498 62.300 -0.195 0.000 0.931 125 V CB 1.959 33.737 31.823 -0.074 0.000 1.010 125 V HN 0.905 nan 8.190 nan 0.000 0.433 126 E N 2.036 122.204 120.200 -0.052 0.000 2.311 126 E HA 0.632 4.985 4.350 0.004 0.000 0.281 126 E C -1.267 175.301 176.600 -0.054 0.000 0.905 126 E CA -0.676 55.745 56.400 0.035 0.000 0.778 126 E CB 2.664 32.482 29.700 0.197 0.000 1.240 126 E HN 0.801 nan 8.360 nan 0.000 0.410 127 R N 2.407 122.865 120.500 -0.070 0.000 2.518 127 R HA 0.513 4.856 4.340 0.004 0.000 0.287 127 R C -0.175 176.174 176.300 0.082 0.000 1.135 127 R CA 0.368 56.382 56.100 -0.142 0.000 0.967 127 R CB 1.247 31.235 30.300 -0.520 0.000 1.212 127 R HN 0.752 nan 8.270 nan 0.000 0.422 128 G N 1.403 110.285 108.800 0.137 0.000 2.804 128 G HA2 -0.331 3.631 3.960 0.004 0.000 0.230 128 G HA3 -0.331 3.631 3.960 0.004 0.000 0.230 128 G C 0.367 175.373 174.900 0.176 0.000 1.386 128 G CA 0.142 45.369 45.100 0.211 0.000 0.875 128 G HN 0.835 nan 8.290 nan 0.000 0.557 129 R N -0.829 119.768 120.500 0.162 0.000 2.193 129 R HA 0.106 4.449 4.340 0.004 0.000 0.213 129 R C 2.113 178.504 176.300 0.152 0.000 1.055 129 R CA 2.300 58.481 56.100 0.134 0.000 0.995 129 R CB -0.772 29.593 30.300 0.108 0.000 0.893 129 R HN 0.716 nan 8.270 nan 0.000 0.459 130 D N 0.137 120.655 120.400 0.197 0.000 2.146 130 D HA -0.007 4.635 4.640 0.004 0.000 0.209 130 D C 0.524 176.981 176.300 0.261 0.000 0.973 130 D CA 1.056 55.188 54.000 0.219 0.000 0.860 130 D CB -0.557 40.388 40.800 0.241 0.000 1.015 130 D HN 0.205 nan 8.370 nan 0.000 0.465 131 V N 2.230 122.336 119.914 0.320 0.000 2.409 131 V HA 0.086 4.209 4.120 0.004 0.000 0.270 131 V C 0.290 176.503 176.094 0.198 0.000 1.019 131 V CA 0.440 62.929 62.300 0.315 0.000 1.066 131 V CB -0.450 31.514 31.823 0.233 0.000 1.021 131 V HN 0.050 nan 8.190 nan 0.000 0.476 132 K N 4.967 125.495 120.400 0.212 0.000 2.553 132 K HA 0.599 4.922 4.320 0.004 0.000 0.250 132 K C -1.658 175.007 176.600 0.109 0.000 0.953 132 K CA -0.832 55.518 56.287 0.105 0.000 0.800 132 K CB 2.647 35.181 32.500 0.056 0.000 1.243 132 K HN 0.606 nan 8.250 nan 0.000 0.435 133 Y N 0.225 120.436 120.300 -0.148 0.000 2.380 133 Y HA 0.122 4.675 4.550 0.004 0.000 0.320 133 Y C -1.644 174.070 175.900 -0.310 0.000 1.272 133 Y CA -0.456 57.462 58.100 -0.303 0.000 1.165 133 Y CB 1.620 39.792 38.460 -0.480 0.000 1.319 133 Y HN 0.505 nan 8.280 nan 0.000 0.443 134 S N 5.076 120.403 115.700 -0.621 0.000 2.462 134 S HA 0.349 4.822 4.470 0.004 0.000 0.294 134 S C -1.139 173.200 174.600 -0.434 0.000 1.144 134 S CA -0.462 57.578 58.200 -0.268 0.000 1.088 134 S CB 0.332 63.503 63.200 -0.049 0.000 1.009 134 S HN 0.515 nan 8.310 nan 0.000 0.484 135 Y N 2.804 123.224 120.300 0.199 0.000 2.623 135 Y HA 0.123 4.676 4.550 0.005 0.000 0.341 135 Y C 1.776 177.789 175.900 0.190 0.000 1.292 135 Y CA -0.351 57.916 58.100 0.278 0.000 1.840 135 Y CB -0.171 38.520 38.460 0.385 0.000 1.865 135 Y HN 0.610 nan 8.280 nan 0.000 0.440 136 Q N 0.444 120.273 119.800 0.048 0.000 2.437 136 Q HA -0.142 4.201 4.340 0.004 0.000 0.210 136 Q C 1.144 177.179 176.000 0.058 0.000 0.972 136 Q CA 0.946 56.728 55.803 -0.033 0.000 0.903 136 Q CB 0.216 28.821 28.738 -0.222 0.000 0.967 136 Q HN 0.711 nan 8.270 nan 0.000 0.486 137 Q N -0.257 119.627 119.800 0.139 0.000 2.408 137 Q HA 0.048 4.391 4.340 0.004 0.000 0.205 137 Q C 0.196 176.309 176.000 0.189 0.000 0.919 137 Q CA 0.428 56.318 55.803 0.146 0.000 0.932 137 Q CB 0.163 28.997 28.738 0.161 0.000 1.058 137 Q HN 0.399 nan 8.270 nan 0.000 0.517 138 N N 0.407 119.262 118.700 0.260 0.000 2.338 138 N HA 0.099 4.842 4.740 0.004 0.000 0.251 138 N C -0.754 174.943 175.510 0.312 0.000 1.199 138 N CA -0.250 52.959 53.050 0.264 0.000 0.879 138 N CB 0.593 39.245 38.487 0.275 0.000 1.159 138 N HN -0.143 nan 8.380 nan 0.000 0.514 139 K N 0.677 121.262 120.400 0.309 0.000 2.580 139 K HA -0.020 4.303 4.320 0.004 0.000 0.278 139 K C -0.347 176.472 176.600 0.366 0.000 0.960 139 K CA 0.171 56.687 56.287 0.381 0.000 0.988 139 K CB 0.236 32.908 32.500 0.286 0.000 0.887 139 K HN 0.143 nan 8.250 nan 0.000 0.509 140 L N 3.368 124.865 121.223 0.456 0.000 2.287 140 L HA 0.336 4.679 4.340 0.004 0.000 0.287 140 L C -1.120 175.944 176.870 0.324 0.000 1.022 140 L CA -0.147 54.888 54.840 0.326 0.000 0.814 140 L CB 0.919 43.112 42.059 0.223 0.000 1.217 140 L HN 0.485 nan 8.230 nan 0.000 0.420 141 N N 5.898 124.729 118.700 0.218 0.000 2.485 141 N HA 0.276 5.019 4.740 0.004 0.000 0.243 141 N C -0.992 174.619 175.510 0.168 0.000 0.987 141 N CA -0.444 52.728 53.050 0.203 0.000 0.940 141 N CB 1.813 40.383 38.487 0.139 0.000 1.122 141 N HN 0.485 nan 8.380 nan 0.000 0.509 142 L N 1.365 122.730 121.223 0.237 0.000 2.289 142 L HA 0.383 4.726 4.340 0.004 0.000 0.285 142 L C 0.126 177.085 176.870 0.148 0.000 1.049 142 L CA -0.072 54.865 54.840 0.163 0.000 0.804 142 L CB 0.854 43.026 42.059 0.187 0.000 1.195 142 L HN 0.436 nan 8.230 nan 0.000 0.428 143 E N 4.227 124.477 120.200 0.083 0.000 2.218 143 E HA 0.422 4.775 4.350 0.004 0.000 0.263 143 E C -1.738 174.889 176.600 0.045 0.000 0.879 143 E CA -0.704 55.736 56.400 0.068 0.000 0.762 143 E CB 1.850 31.579 29.700 0.049 0.000 1.166 143 E HN 0.529 nan 8.360 nan 0.000 0.415 144 V N 4.327 124.271 119.914 0.050 0.000 2.370 144 V HA 0.260 4.383 4.120 0.004 0.000 0.279 144 V C 0.384 176.491 176.094 0.020 0.000 1.029 144 V CA -0.382 61.936 62.300 0.031 0.000 0.870 144 V CB 1.369 33.217 31.823 0.043 0.000 0.984 144 V HN 0.718 nan 8.190 nan 0.000 0.451 145 T N 3.349 117.908 114.554 0.007 0.000 2.849 145 T HA 0.671 5.023 4.350 0.004 0.000 0.276 145 T C 0.369 175.068 174.700 -0.003 0.000 0.971 145 T CA -0.176 61.926 62.100 0.003 0.000 0.949 145 T CB 1.398 70.265 68.868 -0.003 0.000 1.093 145 T HN 0.865 nan 8.240 nan 0.000 0.545 146 A N 0.865 123.682 122.820 -0.005 0.000 2.354 146 A HA 0.562 4.885 4.320 0.004 0.000 0.269 146 A C -0.248 177.326 177.584 -0.017 0.000 1.109 146 A CA -0.534 51.497 52.037 -0.010 0.000 0.800 146 A CB -0.085 18.910 19.000 -0.009 0.000 1.045 146 A HN 0.669 nan 8.150 nan 0.000 0.489 147 L N 3.968 125.178 121.223 -0.022 0.000 2.456 147 L HA 0.275 4.618 4.340 0.004 0.000 0.277 147 L C 0.838 177.689 176.870 -0.032 0.000 1.124 147 L CA 0.382 55.204 54.840 -0.030 0.000 0.880 147 L CB -0.170 41.866 42.059 -0.038 0.000 1.192 147 L HN 0.702 nan 8.230 nan 0.000 0.463 148 I N 0.290 120.841 120.570 -0.030 0.000 2.947 148 I HA 0.266 4.438 4.170 0.004 0.000 0.263 148 I C 0.544 176.640 176.117 -0.035 0.000 1.130 148 I CA -0.309 60.974 61.300 -0.030 0.000 1.448 148 I CB -0.316 37.670 38.000 -0.023 0.000 1.222 148 I HN 0.471 nan 8.210 nan 0.000 0.453 149 E N 3.841 124.019 120.200 -0.036 0.000 2.608 149 E HA 0.024 4.377 4.350 0.004 0.000 0.259 149 E C -0.495 176.073 176.600 -0.053 0.000 0.951 149 E CA 0.460 56.836 56.400 -0.040 0.000 0.945 149 E CB 0.537 30.214 29.700 -0.038 0.000 0.916 149 E HN 0.228 nan 8.360 nan 0.000 0.477 150 K N 3.591 123.958 120.400 -0.056 0.000 2.123 150 K HA 0.377 4.700 4.320 0.004 0.000 0.248 150 K C -2.088 174.462 176.600 -0.084 0.000 0.969 150 K CA -2.086 54.157 56.287 -0.073 0.000 0.882 150 K CB 0.876 33.336 32.500 -0.067 0.000 1.080 150 K HN 0.351 nan 8.250 nan 0.000 0.441 151 P HA 0.018 nan 4.420 nan 0.000 0.276 151 P C -0.843 176.387 177.300 -0.117 0.000 1.264 151 P CA 0.085 63.112 63.100 -0.122 0.000 0.815 151 P CB 0.442 32.033 31.700 -0.182 0.000 1.121 152 D N -1.232 119.095 120.400 -0.121 0.000 2.819 152 D HA 0.470 5.112 4.640 0.004 0.000 0.232 152 D C -0.760 175.380 176.300 -0.267 0.000 1.160 152 D CA -0.275 53.598 54.000 -0.211 0.000 0.858 152 D CB 0.966 41.658 40.800 -0.180 0.000 1.610 152 D HN 0.089 nan 8.370 nan 0.000 0.481 153 I N 2.493 122.833 120.570 -0.385 0.000 2.406 153 I HA 0.336 4.509 4.170 0.004 0.000 0.290 153 I C -0.370 175.367 176.117 -0.633 0.000 0.999 153 I CA -0.481 60.684 61.300 -0.225 0.000 1.124 153 I CB 1.145 39.184 38.000 0.065 0.000 1.289 153 I HN 0.362 nan 8.210 nan 0.000 0.441 154 H N 6.562 125.520 119.070 -0.188 0.000 2.690 154 H HA 0.742 5.300 4.556 0.003 0.000 0.368 154 H C -0.723 174.425 175.328 -0.299 0.000 1.150 154 H CA -0.242 55.551 56.048 -0.426 0.000 1.174 154 H CB 2.662 32.317 29.762 -0.178 0.000 1.684 154 H HN 0.494 nan 8.280 nan 0.000 0.538 155 F N -1.646 118.417 119.950 0.188 0.000 3.250 155 F HA 0.283 4.810 4.527 -0.000 0.000 0.326 155 F C -0.122 175.724 175.800 0.076 0.000 1.154 155 F CA -0.980 57.082 58.000 0.104 0.000 0.870 155 F CB 0.579 39.623 39.000 0.074 0.000 1.476 155 F HN 0.284 nan 8.300 nan 0.000 0.491 156 L N -0.362 121.100 121.223 0.397 0.000 2.529 156 L HA 0.220 4.563 4.340 0.004 0.000 0.223 156 L C 0.552 177.571 176.870 0.249 0.000 1.113 156 L CA 1.245 56.224 54.840 0.233 0.000 0.861 156 L CB -0.108 42.026 42.059 0.124 0.000 1.012 156 L HN 0.907 nan 8.230 nan 0.000 0.461 157 E N -1.279 119.127 120.200 0.344 0.000 3.435 157 E HA -0.166 4.187 4.350 0.004 0.000 0.312 157 E C -1.574 175.026 176.600 0.001 0.000 0.869 157 E CA 0.382 56.886 56.400 0.172 0.000 1.112 157 E CB -1.635 28.203 29.700 0.231 0.000 1.561 157 E HN 0.285 nan 8.360 nan 0.000 0.417 158 P HA 0.048 nan 4.420 nan 0.000 0.210 158 P C 0.403 177.647 177.300 -0.093 0.000 1.192 158 P CA 1.246 64.315 63.100 -0.052 0.000 0.913 158 P CB 0.091 31.762 31.700 -0.047 0.000 0.774 159 L N -1.253 119.883 121.223 -0.145 0.000 3.548 159 L HA -0.198 4.145 4.340 0.004 0.000 0.443 159 L C -0.460 176.338 176.870 -0.119 0.000 1.286 159 L CA 0.168 54.917 54.840 -0.151 0.000 0.863 159 L CB -2.087 39.882 42.059 -0.150 0.000 1.734 159 L HN 0.250 nan 8.230 nan 0.000 0.873 160 E N -0.077 120.063 120.200 -0.099 0.000 2.166 160 E HA 0.463 4.816 4.350 0.004 0.000 0.275 160 E C 0.182 176.736 176.600 -0.078 0.000 0.941 160 E CA -0.379 55.969 56.400 -0.087 0.000 0.784 160 E CB 1.934 31.594 29.700 -0.066 0.000 1.115 160 E HN 0.237 nan 8.360 nan 0.000 0.399 161 S N 1.601 117.255 115.700 -0.077 0.000 2.580 161 S HA 0.182 4.655 4.470 0.004 0.000 0.261 161 S C 1.115 175.685 174.600 -0.049 0.000 1.366 161 S CA 0.763 58.927 58.200 -0.059 0.000 0.996 161 S CB 0.253 63.421 63.200 -0.053 0.000 0.902 161 S HN 0.849 nan 8.310 nan 0.000 0.566 162 G N 1.963 110.738 108.800 -0.041 0.000 2.379 162 G HA2 -0.276 3.687 3.960 0.004 0.000 0.297 162 G HA3 -0.276 3.687 3.960 0.004 0.000 0.297 162 G C 0.067 174.944 174.900 -0.038 0.000 1.004 162 G CA 1.087 46.165 45.100 -0.036 0.000 0.921 162 G HN 0.853 nan 8.290 nan 0.000 0.511 163 R N 0.131 120.605 120.500 -0.044 0.000 2.695 163 R HA 0.332 4.674 4.340 0.004 0.000 0.288 163 R C -2.815 173.455 176.300 -0.051 0.000 1.344 163 R CA -1.673 54.401 56.100 -0.044 0.000 1.005 163 R CB 2.137 32.411 30.300 -0.045 0.000 1.233 163 R HN 0.116 nan 8.270 nan 0.000 0.442 164 P HA 0.117 nan 4.420 nan 0.000 0.271 164 P C -0.993 176.276 177.300 -0.051 0.000 1.216 164 P CA 0.093 63.160 63.100 -0.054 0.000 0.771 164 P CB 1.581 33.252 31.700 -0.048 0.000 0.864 165 T N 3.142 117.658 114.554 -0.062 0.000 2.933 165 T HA 0.357 4.710 4.350 0.004 0.000 0.305 165 T C -0.183 174.488 174.700 -0.049 0.000 1.092 165 T CA -0.718 61.355 62.100 -0.046 0.000 1.008 165 T CB 1.478 70.313 68.868 -0.055 0.000 1.102 165 T HN 0.283 nan 8.240 nan 0.000 0.469 166 R N 1.676 122.166 120.500 -0.016 0.000 2.428 166 R HA 0.684 5.027 4.340 0.004 0.000 0.294 166 R C -0.644 175.689 176.300 0.054 0.000 1.000 166 R CA -0.730 55.358 56.100 -0.020 0.000 0.960 166 R CB 1.046 31.337 30.300 -0.014 0.000 1.076 166 R HN 0.432 nan 8.270 nan 0.000 0.475 167 L N 1.193 122.429 121.223 0.022 0.000 2.334 167 L HA 0.436 4.778 4.340 0.004 0.000 0.273 167 L C 0.000 177.009 176.870 0.231 0.000 1.013 167 L CA -0.815 54.133 54.840 0.181 0.000 0.816 167 L CB 2.096 44.240 42.059 0.141 0.000 1.278 167 L HN 0.676 nan 8.230 nan 0.000 0.431 168 S N 0.494 116.374 115.700 0.301 0.000 2.601 168 S HA 0.312 4.784 4.470 0.004 0.000 0.312 168 S C -0.608 174.180 174.600 0.313 0.000 1.107 168 S CA -0.747 57.620 58.200 0.279 0.000 1.129 168 S CB 0.992 64.313 63.200 0.201 0.000 0.982 168 S HN 0.649 nan 8.310 nan 0.000 0.469 169 c N 4.774 123.608 118.600 0.391 0.000 2.347 169 c HA 0.875 5.448 4.570 0.004 0.000 0.353 169 c C 0.189 174.472 174.090 0.322 0.000 1.273 169 c CA 0.127 56.590 56.329 0.223 0.000 1.861 169 c CB -0.556 41.912 42.510 -0.070 0.000 2.420 169 c HN 1.099 nan 8.230 nan 0.000 0.542 170 S N 5.910 121.713 115.700 0.171 0.000 2.537 170 S HA 0.616 5.089 4.470 0.004 0.000 0.271 170 S C -1.352 173.272 174.600 0.040 0.000 1.148 170 S CA -0.815 57.485 58.200 0.166 0.000 0.868 170 S CB 1.242 64.550 63.200 0.181 0.000 1.115 170 S HN 0.960 nan 8.310 nan 0.000 0.461 171 L N 2.301 123.522 121.223 -0.002 0.000 2.275 171 L HA 0.707 5.049 4.340 0.004 0.000 0.288 171 L C -2.682 174.179 176.870 -0.016 0.000 1.046 171 L CA -1.768 53.047 54.840 -0.041 0.000 0.805 171 L CB 0.184 42.189 42.059 -0.091 0.000 1.193 171 L HN 0.524 nan 8.230 nan 0.000 0.426 172 P HA 0.212 nan 4.420 nan 0.000 0.269 172 P C 0.154 177.439 177.300 -0.024 0.000 1.217 172 P CA 0.519 63.614 63.100 -0.008 0.000 0.783 172 P CB 0.382 32.077 31.700 -0.009 0.000 0.898 173 G N 0.416 109.201 108.800 -0.024 0.000 2.421 173 G HA2 -0.214 3.749 3.960 0.004 0.000 0.300 173 G HA3 -0.214 3.749 3.960 0.004 0.000 0.300 173 G C 0.269 175.143 174.900 -0.044 0.000 0.974 173 G CA 0.600 45.678 45.100 -0.037 0.000 1.062 173 G HN 0.688 nan 8.290 nan 0.000 0.514 174 S N -1.696 113.982 115.700 -0.036 0.000 2.621 174 S HA 0.790 5.263 4.470 0.004 0.000 0.302 174 S C 0.260 174.839 174.600 -0.035 0.000 1.093 174 S CA -0.199 57.977 58.200 -0.039 0.000 1.017 174 S CB 1.561 64.741 63.200 -0.033 0.000 1.077 174 S HN 0.688 nan 8.310 nan 0.000 0.517 175 c N 1.770 120.346 118.600 -0.041 0.000 2.667 175 c HA 0.537 5.109 4.570 0.004 0.000 0.323 175 c C 0.689 174.765 174.090 -0.022 0.000 1.214 175 c CA -0.761 55.545 56.329 -0.038 0.000 1.721 175 c CB 1.421 43.894 42.510 -0.061 0.000 2.275 175 c HN 1.001 nan 8.230 nan 0.000 0.491 176 E N 0.950 121.143 120.200 -0.012 0.000 2.311 176 E HA 0.317 4.670 4.350 0.004 0.000 0.198 176 E C 0.954 177.550 176.600 -0.006 0.000 1.115 176 E CA 0.158 56.559 56.400 0.001 0.000 1.140 176 E CB 0.016 29.723 29.700 0.011 0.000 1.204 176 E HN 0.648 nan 8.360 nan 0.000 0.446 177 A N 1.894 124.702 122.820 -0.020 0.000 1.822 177 A HA 0.112 4.435 4.320 0.004 0.000 0.214 177 A C 1.634 179.214 177.584 -0.007 0.000 1.245 177 A CA 1.209 53.233 52.037 -0.022 0.000 0.608 177 A CB -1.218 17.754 19.000 -0.046 0.000 0.896 177 A HN 0.434 nan 8.150 nan 0.000 0.457 178 G N -0.521 108.274 108.800 -0.008 0.000 2.467 178 G HA2 0.387 4.350 3.960 0.004 0.000 0.243 178 G HA3 0.387 4.350 3.960 0.004 0.000 0.243 178 G C -2.456 172.448 174.900 0.006 0.000 1.521 178 G CA -0.321 44.781 45.100 0.004 0.000 1.055 178 G HN 0.389 nan 8.290 nan 0.000 0.553 179 P HA 0.285 nan 4.420 nan 0.000 0.276 179 P C -2.242 175.063 177.300 0.007 0.000 1.243 179 P CA -0.910 62.196 63.100 0.009 0.000 0.768 179 P CB 0.916 32.620 31.700 0.007 0.000 0.856 180 P HA -0.083 nan 4.420 nan 0.000 0.271 180 P C -0.473 176.836 177.300 0.015 0.000 1.197 180 P CA 0.691 63.812 63.100 0.035 0.000 0.777 180 P CB 0.342 32.079 31.700 0.061 0.000 0.827 181 L N 1.105 122.333 121.223 0.007 0.000 2.276 181 L HA 0.278 4.621 4.340 0.004 0.000 0.286 181 L C 1.033 177.841 176.870 -0.103 0.000 1.061 181 L CA -0.301 54.473 54.840 -0.111 0.000 0.807 181 L CB 0.903 42.816 42.059 -0.245 0.000 1.177 181 L HN 0.303 nan 8.230 nan 0.000 0.429 182 T N 3.381 117.867 114.554 -0.114 0.000 2.780 182 T HA 0.436 4.788 4.350 0.004 0.000 0.294 182 T C -0.242 174.385 174.700 -0.122 0.000 0.949 182 T CA -0.261 61.836 62.100 -0.005 0.000 1.074 182 T CB -0.042 68.832 68.868 0.010 0.000 0.910 182 T HN 0.159 nan 8.240 nan 0.000 0.501 183 F N 2.747 122.695 119.950 -0.003 0.000 2.380 183 F HA 0.634 5.163 4.527 0.004 0.000 0.321 183 F C 0.891 176.695 175.800 0.008 0.000 1.103 183 F CA -0.640 57.340 58.000 -0.033 0.000 1.067 183 F CB 1.685 40.705 39.000 0.034 0.000 1.265 183 F HN 0.650 nan 8.300 nan 0.000 0.517 184 S N -0.143 115.639 115.700 0.137 0.000 2.388 184 S HA 0.280 4.753 4.470 0.004 0.000 0.279 184 S C -1.903 172.758 174.600 0.103 0.000 0.987 184 S CA -1.124 57.175 58.200 0.164 0.000 0.993 184 S CB -0.720 62.530 63.200 0.083 0.000 1.207 184 S HN 0.493 nan 8.310 nan 0.000 0.425 185 W N 2.105 123.454 121.300 0.082 0.000 2.365 185 W HA 0.680 5.342 4.660 0.003 0.000 0.316 185 W C 0.422 176.966 176.519 0.041 0.000 1.164 185 W CA -0.264 57.120 57.345 0.064 0.000 1.204 185 W CB 1.291 30.790 29.460 0.065 0.000 1.213 185 W HN 0.581 nan 8.180 nan 0.000 0.539 186 T N 1.757 116.454 114.554 0.239 0.000 2.885 186 T HA 0.855 5.208 4.350 0.004 0.000 0.285 186 T C -0.047 174.735 174.700 0.137 0.000 1.019 186 T CA -0.480 61.707 62.100 0.145 0.000 1.010 186 T CB 1.686 70.603 68.868 0.082 0.000 1.022 186 T HN 0.795 nan 8.240 nan 0.000 0.466 187 G N 1.339 110.196 108.800 0.095 0.000 2.350 187 G HA2 0.123 4.085 3.960 0.004 0.000 0.305 187 G HA3 0.123 4.085 3.960 0.004 0.000 0.305 187 G C -0.106 174.825 174.900 0.051 0.000 1.479 187 G CA -0.881 44.264 45.100 0.075 0.000 0.949 187 G HN 0.562 nan 8.290 nan 0.000 0.651 188 N N 0.089 118.811 118.700 0.036 0.000 2.354 188 N HA 0.181 4.923 4.740 0.004 0.000 0.179 188 N C 2.082 177.604 175.510 0.019 0.000 1.021 188 N CA 1.168 54.232 53.050 0.024 0.000 0.887 188 N CB 0.216 38.712 38.487 0.016 0.000 0.974 188 N HN 0.799 nan 8.380 nan 0.000 0.437 189 A N 0.109 122.942 122.820 0.021 0.000 2.265 189 A HA 0.171 4.494 4.320 0.004 0.000 0.213 189 A C 1.319 178.902 177.584 -0.001 0.000 1.255 189 A CA 0.369 52.411 52.037 0.009 0.000 0.862 189 A CB -0.520 18.486 19.000 0.009 0.000 0.852 189 A HN 0.237 nan 8.150 nan 0.000 0.484 190 L N -2.102 119.127 121.223 0.011 0.000 2.609 190 L HA 0.078 4.421 4.340 0.004 0.000 0.230 190 L C 2.482 179.353 176.870 0.002 0.000 1.087 190 L CA 0.728 55.571 54.840 0.004 0.000 0.874 190 L CB -0.091 41.989 42.059 0.035 0.000 1.114 190 L HN 0.427 nan 8.230 nan 0.000 0.488 191 S N 1.334 117.038 115.700 0.006 0.000 2.370 191 S HA -0.060 4.413 4.470 0.004 0.000 0.226 191 S C -0.763 173.835 174.600 -0.003 0.000 1.033 191 S CA 1.156 59.358 58.200 0.005 0.000 1.011 191 S CB -0.749 62.455 63.200 0.007 0.000 0.852 191 S HN 0.170 nan 8.310 nan 0.000 0.457 192 P HA 0.194 nan 4.420 nan 0.000 0.274 192 P C -0.572 176.715 177.300 -0.020 0.000 1.370 192 P CA 0.560 63.652 63.100 -0.014 0.000 0.760 192 P CB -0.198 31.493 31.700 -0.016 0.000 1.308 193 L N -1.987 119.225 121.223 -0.019 0.000 2.720 193 L HA 0.313 4.656 4.340 0.004 0.000 0.261 193 L C -0.646 176.214 176.870 -0.016 0.000 1.046 193 L CA -1.168 53.657 54.840 -0.025 0.000 0.886 193 L CB 1.895 43.928 42.059 -0.043 0.000 1.493 193 L HN -0.312 nan 8.230 nan 0.000 0.407 194 D N 1.876 122.265 120.400 -0.018 0.000 2.417 194 D HA 0.089 4.732 4.640 0.004 0.000 0.250 194 D C -1.817 174.483 176.300 -0.001 0.000 1.166 194 D CA -0.968 53.027 54.000 -0.008 0.000 0.881 194 D CB 1.319 42.113 40.800 -0.010 0.000 1.164 194 D HN 0.234 nan 8.370 nan 0.000 0.467 195 P HA -0.107 nan 4.420 nan 0.000 0.228 195 P C 1.093 178.413 177.300 0.033 0.000 1.151 195 P CA 0.820 63.935 63.100 0.025 0.000 0.770 195 P CB 0.509 32.225 31.700 0.027 0.000 0.786 196 E N -0.690 119.522 120.200 0.021 0.000 2.021 196 E HA -0.077 4.276 4.350 0.004 0.000 0.189 196 E C 1.597 178.212 176.600 0.026 0.000 0.980 196 E CA 1.652 58.067 56.400 0.025 0.000 0.803 196 E CB -1.556 28.152 29.700 0.014 0.000 0.766 196 E HN 0.300 nan 8.360 nan 0.000 0.449 197 T N -0.103 114.454 114.554 0.004 0.000 3.650 197 T HA 0.035 4.388 4.350 0.004 0.000 0.254 197 T C 0.583 175.273 174.700 -0.017 0.000 1.130 197 T CA 0.386 62.478 62.100 -0.013 0.000 0.984 197 T CB -0.670 68.174 68.868 -0.040 0.000 1.039 197 T HN -0.149 nan 8.240 nan 0.000 0.586 198 T N 1.311 115.890 114.554 0.041 0.000 3.308 198 T HA 0.357 4.710 4.350 0.004 0.000 0.270 198 T C 1.016 175.874 174.700 0.263 0.000 0.992 198 T CA -0.722 61.443 62.100 0.109 0.000 0.931 198 T CB 0.256 69.191 68.868 0.112 0.000 1.142 198 T HN 0.215 nan 8.240 nan 0.000 0.525 199 R N 0.219 120.849 120.500 0.217 0.000 2.556 199 R HA 0.321 4.664 4.340 0.004 0.000 0.276 199 R C 0.600 177.042 176.300 0.236 0.000 0.931 199 R CA -0.034 56.218 56.100 0.254 0.000 1.061 199 R CB 0.456 30.852 30.300 0.161 0.000 1.432 199 R HN 0.224 nan 8.270 nan 0.000 0.547 200 S N 0.807 116.579 115.700 0.119 0.000 2.617 200 S HA 0.021 4.494 4.470 0.004 0.000 0.259 200 S C 1.497 175.907 174.600 -0.317 0.000 1.301 200 S CA 0.266 58.420 58.200 -0.078 0.000 0.984 200 S CB 1.244 64.401 63.200 -0.072 0.000 0.954 200 S HN 0.344 nan 8.310 nan 0.000 0.572 201 S N -0.197 115.045 115.700 -0.764 0.000 2.388 201 S HA 0.020 4.492 4.470 0.004 0.000 0.223 201 S C 0.632 175.165 174.600 -0.111 0.000 1.034 201 S CA 0.249 57.756 58.200 -1.156 0.000 0.963 201 S CB -0.280 62.355 63.200 -0.941 0.000 0.827 201 S HN 0.763 nan 8.310 nan 0.000 0.481 202 E N 0.301 120.452 120.200 -0.082 0.000 2.267 202 E HA 0.600 4.953 4.350 0.004 0.000 0.258 202 E C -1.391 175.158 176.600 -0.086 0.000 1.074 202 E CA -0.888 55.514 56.400 0.004 0.000 0.915 202 E CB 1.072 30.755 29.700 -0.028 0.000 1.186 202 E HN 0.278 nan 8.360 nan 0.000 0.439 203 L N 0.922 122.036 121.223 -0.181 0.000 2.703 203 L HA 0.300 4.643 4.340 0.004 0.000 0.257 203 L C -1.448 175.269 176.870 -0.255 0.000 0.923 203 L CA -0.108 54.545 54.840 -0.312 0.000 0.936 203 L CB 1.796 43.434 42.059 -0.702 0.000 1.482 203 L HN 0.598 nan 8.230 nan 0.000 0.432 204 T N 4.084 118.525 114.554 -0.190 0.000 2.952 204 T HA 0.918 5.270 4.350 0.004 0.000 0.286 204 T C -1.304 173.305 174.700 -0.151 0.000 1.024 204 T CA -0.526 61.490 62.100 -0.139 0.000 1.029 204 T CB 1.603 70.417 68.868 -0.091 0.000 1.094 204 T HN 0.827 nan 8.240 nan 0.000 0.515 205 L N 0.774 121.925 121.223 -0.119 0.000 2.703 205 L HA 0.399 4.742 4.340 0.004 0.000 0.257 205 L C -0.945 175.875 176.870 -0.082 0.000 0.923 205 L CA -0.249 54.527 54.840 -0.107 0.000 0.936 205 L CB 1.645 43.626 42.059 -0.130 0.000 1.482 205 L HN 0.635 nan 8.230 nan 0.000 0.432 206 T N 6.503 121.017 114.554 -0.066 0.000 2.997 206 T HA 0.376 4.729 4.350 0.004 0.000 0.311 206 T C -2.548 172.121 174.700 -0.052 0.000 1.079 206 T CA -0.793 61.274 62.100 -0.055 0.000 0.982 206 T CB 0.086 68.928 68.868 -0.043 0.000 1.032 206 T HN 0.459 nan 8.240 nan 0.000 0.581 207 P HA 0.100 nan 4.420 nan 0.000 0.265 207 P C -0.073 177.206 177.300 -0.035 0.000 1.193 207 P CA -0.102 62.968 63.100 -0.049 0.000 0.765 207 P CB 1.047 32.709 31.700 -0.063 0.000 0.823 208 R N 3.735 124.223 120.500 -0.020 0.000 2.782 208 R HA 0.357 4.700 4.340 0.004 0.000 0.258 208 R C -1.572 174.731 176.300 0.005 0.000 1.055 208 R CA -1.932 54.161 56.100 -0.011 0.000 1.065 208 R CB 0.203 30.499 30.300 -0.007 0.000 1.172 208 R HN 0.217 nan 8.270 nan 0.000 0.510 209 P HA -0.097 nan 4.420 nan 0.000 0.217 209 P C 0.047 177.384 177.300 0.062 0.000 1.151 209 P CA 1.153 64.271 63.100 0.029 0.000 0.828 209 P CB 0.307 32.015 31.700 0.012 0.000 0.788 210 E N -0.626 119.595 120.200 0.035 0.000 2.418 210 E HA -0.121 4.232 4.350 0.004 0.000 0.197 210 E C 1.202 177.821 176.600 0.032 0.000 1.026 210 E CA 0.822 57.240 56.400 0.030 0.000 0.862 210 E CB -0.759 28.951 29.700 0.015 0.000 0.799 210 E HN 0.332 nan 8.360 nan 0.000 0.518 211 D N -0.164 120.259 120.400 0.040 0.000 2.323 211 D HA -0.075 4.568 4.640 0.004 0.000 0.209 211 D C 0.194 176.532 176.300 0.063 0.000 0.973 211 D CA 0.467 54.487 54.000 0.034 0.000 0.874 211 D CB -0.202 40.608 40.800 0.017 0.000 0.930 211 D HN 0.234 nan 8.370 nan 0.000 0.521 212 H N 0.255 119.313 119.070 -0.020 0.000 3.082 212 H HA 0.341 4.901 4.556 0.006 0.000 0.275 212 H C 1.305 176.626 175.328 -0.010 0.000 1.032 212 H CA 0.905 56.940 56.048 -0.021 0.000 1.477 212 H CB -0.114 29.635 29.762 -0.022 0.000 1.520 212 H HN 0.199 nan 8.280 nan 0.000 0.521 213 G N 3.362 111.982 108.800 -0.300 0.000 2.179 213 G HA2 -0.252 3.711 3.960 0.004 0.000 0.220 213 G HA3 -0.252 3.711 3.960 0.004 0.000 0.220 213 G C 0.453 175.287 174.900 -0.110 0.000 0.990 213 G CA 0.097 45.023 45.100 -0.289 0.000 0.646 213 G HN 0.805 nan 8.290 nan 0.000 0.517 214 T N 1.033 115.555 114.554 -0.052 0.000 2.898 214 T HA 0.429 4.782 4.350 0.004 0.000 0.301 214 T C 0.254 174.958 174.700 0.007 0.000 1.049 214 T CA 0.189 62.282 62.100 -0.012 0.000 1.095 214 T CB 0.739 69.612 68.868 0.009 0.000 0.976 214 T HN 0.253 nan 8.240 nan 0.000 0.539 215 N N 1.819 120.530 118.700 0.019 0.000 2.485 215 N HA 0.437 5.180 4.740 0.004 0.000 0.243 215 N C -1.086 174.461 175.510 0.062 0.000 0.987 215 N CA -0.497 52.573 53.050 0.034 0.000 0.940 215 N CB 0.523 39.023 38.487 0.022 0.000 1.122 215 N HN 0.340 nan 8.380 nan 0.000 0.509 216 L N 2.030 123.310 121.223 0.094 0.000 2.334 216 L HA 0.663 5.006 4.340 0.004 0.000 0.275 216 L C -0.418 176.545 176.870 0.155 0.000 1.036 216 L CA -0.017 54.916 54.840 0.155 0.000 0.807 216 L CB 1.576 43.762 42.059 0.210 0.000 1.231 216 L HN 0.424 nan 8.230 nan 0.000 0.438 217 T N 3.088 117.740 114.554 0.164 0.000 2.971 217 T HA 0.289 4.642 4.350 0.004 0.000 0.304 217 T C -1.349 173.329 174.700 -0.038 0.000 1.038 217 T CA -0.405 61.728 62.100 0.056 0.000 1.007 217 T CB 1.115 69.994 68.868 0.019 0.000 1.055 217 T HN 0.737 nan 8.240 nan 0.000 0.451 218 c N 4.598 123.039 118.600 -0.266 0.000 2.281 218 c HA 0.645 5.218 4.570 0.004 0.000 0.325 218 c C -0.195 173.668 174.090 -0.378 0.000 1.282 218 c CA -0.279 55.682 56.329 -0.613 0.000 1.640 218 c CB -0.612 41.213 42.510 -1.142 0.000 2.288 218 c HN 0.938 nan 8.230 nan 0.000 0.507 219 Q N 4.904 124.518 119.800 -0.310 0.000 2.248 219 Q HA 0.785 5.128 4.340 0.004 0.000 0.263 219 Q C -0.826 174.997 176.000 -0.296 0.000 1.007 219 Q CA -0.339 55.327 55.803 -0.228 0.000 0.877 219 Q CB 2.041 30.700 28.738 -0.132 0.000 1.315 219 Q HN 0.741 nan 8.270 nan 0.000 0.454 220 M N 1.289 120.726 119.600 -0.272 0.000 2.371 220 M HA 0.528 5.011 4.480 0.004 0.000 0.287 220 M C -1.332 174.837 176.300 -0.218 0.000 1.149 220 M CA -0.942 54.154 55.300 -0.340 0.000 0.929 220 M CB 2.193 34.530 32.600 -0.439 0.000 1.683 220 M HN 0.307 nan 8.290 nan 0.000 0.470 221 K N 1.366 121.650 120.400 -0.193 0.000 2.502 221 K HA 0.460 4.783 4.320 0.004 0.000 0.257 221 K C -0.845 175.692 176.600 -0.105 0.000 0.938 221 K CA -0.872 55.343 56.287 -0.119 0.000 0.819 221 K CB 2.373 34.826 32.500 -0.079 0.000 1.333 221 K HN 0.558 nan 8.250 nan 0.000 0.434 222 R N 2.214 122.669 120.500 -0.074 0.000 4.263 222 R HA 0.042 4.384 4.340 0.004 0.000 0.248 222 R C -0.517 175.766 176.300 -0.028 0.000 1.796 222 R CA 0.419 56.487 56.100 -0.053 0.000 1.518 222 R CB -0.647 29.627 30.300 -0.043 0.000 1.342 222 R HN 0.473 nan 8.270 nan 0.000 0.706 229 T N 0.353 114.852 114.554 -0.092 0.000 2.892 229 T HA 0.763 5.116 4.350 0.004 0.000 0.311 229 T C -0.566 174.060 174.700 -0.124 0.000 1.033 229 T CA -0.878 61.159 62.100 -0.106 0.000 0.991 229 T CB 1.366 70.158 68.868 -0.127 0.000 0.981 229 T HN 0.666 nan 8.240 nan 0.000 0.457 230 E N 2.023 122.160 120.200 -0.104 0.000 2.317 230 E HA 0.749 5.101 4.350 0.004 0.000 0.270 230 E C -0.851 175.690 176.600 -0.099 0.000 0.885 230 E CA -1.352 54.983 56.400 -0.109 0.000 0.760 230 E CB 1.897 31.550 29.700 -0.078 0.000 1.227 230 E HN 0.400 nan 8.360 nan 0.000 0.434 231 R N 1.494 121.926 120.500 -0.112 0.000 2.468 231 R HA 0.345 4.688 4.340 0.004 0.000 0.302 231 R C -1.647 174.624 176.300 -0.048 0.000 1.041 231 R CA -0.282 55.766 56.100 -0.086 0.000 0.899 231 R CB 1.540 31.770 30.300 -0.117 0.000 1.167 231 R HN 0.638 nan 8.270 nan 0.000 0.483 232 T N 4.546 119.091 114.554 -0.016 0.000 2.758 232 T HA 0.484 4.836 4.350 0.004 0.000 0.285 232 T C -0.539 174.185 174.700 0.039 0.000 0.981 232 T CA -0.548 61.563 62.100 0.019 0.000 0.965 232 T CB 1.009 69.884 68.868 0.012 0.000 0.927 232 T HN 0.426 nan 8.240 nan 0.000 0.448 233 V N 1.833 121.793 119.914 0.077 0.000 2.604 233 V HA 0.565 4.687 4.120 0.004 0.000 0.305 233 V C -0.416 175.726 176.094 0.081 0.000 1.043 233 V CA -1.181 61.174 62.300 0.092 0.000 0.888 233 V CB 1.729 33.644 31.823 0.153 0.000 0.995 233 V HN 0.780 nan 8.190 nan 0.000 0.429 234 Q N 3.740 123.574 119.800 0.056 0.000 2.293 234 Q HA 0.475 4.818 4.340 0.004 0.000 0.263 234 Q C -0.615 175.404 176.000 0.033 0.000 1.002 234 Q CA -0.294 55.524 55.803 0.025 0.000 0.910 234 Q CB 1.457 30.193 28.738 -0.003 0.000 1.185 234 Q HN 0.734 nan 8.270 nan 0.000 0.401 235 L N 2.619 123.855 121.223 0.022 0.000 2.453 235 L HA 0.072 4.415 4.340 0.004 0.000 0.272 235 L C 0.620 177.548 176.870 0.097 0.000 1.182 235 L CA -0.028 54.833 54.840 0.035 0.000 0.858 235 L CB -0.022 42.056 42.059 0.032 0.000 1.120 235 L HN 0.592 nan 8.230 nan 0.000 0.474 236 N N 1.992 120.777 118.700 0.141 0.000 2.806 236 N HA 0.175 4.918 4.740 0.004 0.000 0.315 236 N C -0.899 174.693 175.510 0.137 0.000 1.738 236 N CA -0.344 52.890 53.050 0.307 0.000 0.993 236 N CB 0.503 39.076 38.487 0.144 0.000 1.324 236 N HN 0.345 nan 8.380 nan 0.000 0.493 237 V N 1.851 121.885 119.914 0.199 0.000 2.425 237 V HA 0.095 4.217 4.120 0.004 0.000 0.276 237 V C 0.894 176.657 176.094 -0.553 0.000 1.017 237 V CA -0.209 61.995 62.300 -0.159 0.000 1.062 237 V CB -0.322 31.482 31.823 -0.030 0.000 0.997 237 V HN 0.595 nan 8.190 nan 0.000 0.476 238 S N 0.000 115.496 115.700 -0.340 0.000 2.498 238 S HA 0.000 4.473 4.470 0.004 0.000 0.327 238 S CA 0.000 58.017 58.200 -0.305 0.000 1.107 238 S CB 0.000 63.095 63.200 -0.175 0.000 0.593 238 S HN 0.000 nan 8.310 nan 0.000 0.517