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 3hf9_1_M DATA FIRST_RESID 13 DATA SEQUENCE MRERSELARK GIARAKSVVA LAYAGGVLFV AENPSRSLQK ISELYDRVGF DATA SEQUENCE AAAGKFNEFD NLRRGGIQFA DTRGYAYDRR DVTGRQLANV YAQTLGTIFT DATA SEQUENCE EQAKPYEVEL CVAEVAHYGE TKRPELYRIT YDGSIADEPH FVVMGGTTEP DATA SEQUENCE IANALKESYA ENASLTDALR IAVAALRAXX XXXXXXXXXX XXVASLEVAV DATA SEQUENCE LDANRPRRAF RRITGSALQ 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.405 176.300 0.175 0.000 1.140 13 M CA 0.000 55.336 55.300 0.060 0.000 0.988 13 M CB 0.000 32.641 32.600 0.068 0.000 1.302 14 R N 0.091 120.666 120.500 0.124 0.000 2.140 14 R HA 0.142 4.482 4.340 -0.000 0.000 0.213 14 R C 1.665 178.035 176.300 0.117 0.000 1.059 14 R CA 1.204 57.383 56.100 0.131 0.000 1.000 14 R CB 0.007 30.359 30.300 0.087 0.000 0.910 14 R HN 0.414 nan 8.270 nan 0.000 0.455 15 E N 1.307 121.559 120.200 0.086 0.000 2.038 15 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 15 E C 1.912 178.566 176.600 0.089 0.000 1.000 15 E CA 1.370 57.810 56.400 0.067 0.000 0.803 15 E CB 0.162 29.888 29.700 0.043 0.000 0.750 15 E HN 0.230 nan 8.360 nan 0.000 0.448 16 R N -0.003 120.570 120.500 0.123 0.000 2.083 16 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 16 R C 2.673 179.132 176.300 0.265 0.000 1.137 16 R CA 1.397 57.607 56.100 0.183 0.000 0.951 16 R CB -0.601 29.814 30.300 0.192 0.000 0.851 16 R HN 0.049 nan 8.270 nan 0.000 0.434 17 S N 0.278 116.209 115.700 0.385 0.000 2.419 17 S HA -0.154 4.316 4.470 -0.000 0.000 0.235 17 S C 1.716 176.394 174.600 0.132 0.000 1.019 17 S CA 1.230 59.684 58.200 0.423 0.000 0.982 17 S CB -0.066 63.361 63.200 0.378 0.000 0.789 17 S HN 0.239 nan 8.310 nan 0.000 0.490 18 E N 0.758 121.005 120.200 0.079 0.000 2.021 18 E HA -0.016 4.333 4.350 -0.000 0.000 0.189 18 E C 2.096 178.664 176.600 -0.054 0.000 0.980 18 E CA 0.668 57.075 56.400 0.011 0.000 0.803 18 E CB -0.884 28.834 29.700 0.030 0.000 0.766 18 E HN 0.448 nan 8.360 nan 0.000 0.449 19 L N 1.266 122.469 121.223 -0.033 0.000 2.010 19 L HA -0.278 4.062 4.340 -0.000 0.000 0.219 19 L C 2.193 178.982 176.870 -0.135 0.000 1.077 19 L CA 2.603 57.412 54.840 -0.052 0.000 0.773 19 L CB -0.788 41.264 42.059 -0.011 0.000 0.892 19 L HN 0.104 nan 8.230 nan 0.000 0.436 20 A N -0.660 122.005 122.820 -0.259 0.000 1.835 20 A HA -0.269 4.051 4.320 -0.000 0.000 0.215 20 A C 2.544 179.774 177.584 -0.589 0.000 1.199 20 A CA 1.971 53.682 52.037 -0.544 0.000 0.615 20 A CB -0.826 17.477 19.000 -1.162 0.000 0.838 20 A HN 0.507 nan 8.150 nan 0.000 0.444 21 R N -0.201 119.915 120.500 -0.640 0.000 2.127 21 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 21 R C 2.093 178.316 176.300 -0.127 0.000 1.134 21 R CA 1.771 57.703 56.100 -0.281 0.000 0.975 21 R CB -0.196 30.070 30.300 -0.055 0.000 0.865 21 R HN 0.579 nan 8.270 nan 0.000 0.447 22 K N -1.088 119.243 120.400 -0.115 0.000 1.991 22 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 22 K C 2.088 178.656 176.600 -0.052 0.000 1.045 22 K CA 1.261 57.513 56.287 -0.059 0.000 0.937 22 K CB -0.380 32.095 32.500 -0.043 0.000 0.720 22 K HN 0.277 nan 8.250 nan 0.000 0.438 23 G N 1.686 110.446 108.800 -0.068 0.000 2.469 23 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 23 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 23 G C 1.490 176.374 174.900 -0.027 0.000 1.136 23 G CA 0.912 45.987 45.100 -0.042 0.000 0.759 23 G HN 0.166 nan 8.290 nan 0.000 0.562 24 I N 1.085 121.627 120.570 -0.048 0.000 2.353 24 I HA -0.060 4.110 4.170 -0.000 0.000 0.248 24 I C 3.087 179.201 176.117 -0.005 0.000 1.119 24 I CA 0.834 62.123 61.300 -0.017 0.000 1.417 24 I CB -0.156 37.834 38.000 -0.017 0.000 1.078 24 I HN 0.218 nan 8.210 nan 0.000 0.421 25 A N 0.727 123.540 122.820 -0.012 0.000 2.209 25 A HA -0.068 4.252 4.320 -0.000 0.000 0.212 25 A C 2.131 179.716 177.584 0.002 0.000 1.158 25 A CA 0.956 52.992 52.037 -0.002 0.000 0.742 25 A CB -0.488 18.511 19.000 -0.003 0.000 0.790 25 A HN 0.373 nan 8.150 nan 0.000 0.472 26 R N -0.944 119.557 120.500 0.002 0.000 2.334 26 R HA 0.382 4.722 4.340 -0.000 0.000 0.212 26 R C 0.789 177.099 176.300 0.017 0.000 0.897 26 R CA 0.479 56.583 56.100 0.007 0.000 1.056 26 R CB 0.256 30.558 30.300 0.004 0.000 1.046 26 R HN 0.397 nan 8.270 nan 0.000 0.513 27 A N 1.280 124.113 122.820 0.022 0.000 2.252 27 A HA 0.374 4.694 4.320 -0.000 0.000 0.305 27 A C -0.281 177.319 177.584 0.026 0.000 1.097 27 A CA -0.640 51.418 52.037 0.036 0.000 0.849 27 A CB 0.539 19.572 19.000 0.055 0.000 1.142 27 A HN -0.078 nan 8.150 nan 0.000 0.499 28 K N 0.987 121.406 120.400 0.032 0.000 2.414 28 K HA 0.222 4.542 4.320 -0.000 0.000 0.272 28 K C 0.090 176.695 176.600 0.009 0.000 0.993 28 K CA 0.210 56.511 56.287 0.023 0.000 0.964 28 K CB 0.390 32.909 32.500 0.032 0.000 0.925 28 K HN 0.589 nan 8.250 nan 0.000 0.487 29 S N 0.640 116.345 115.700 0.008 0.000 2.601 29 S HA 0.413 4.883 4.470 -0.000 0.000 0.271 29 S C -0.007 174.595 174.600 0.005 0.000 1.305 29 S CA -0.864 57.339 58.200 0.004 0.000 1.022 29 S CB 1.106 64.312 63.200 0.010 0.000 0.940 29 S HN 0.306 nan 8.310 nan 0.000 0.525 30 V N 2.102 122.017 119.914 0.002 0.000 2.925 30 V HA 0.629 4.749 4.120 -0.000 0.000 0.311 30 V C -0.785 175.334 176.094 0.042 0.000 1.104 30 V CA -0.657 61.653 62.300 0.017 0.000 0.954 30 V CB 2.138 33.948 31.823 -0.021 0.000 1.022 30 V HN 0.646 nan 8.190 nan 0.000 0.427 31 V N 2.081 122.038 119.914 0.072 0.000 2.760 31 V HA 0.905 5.024 4.120 -0.000 0.000 0.309 31 V C -0.280 175.863 176.094 0.082 0.000 1.077 31 V CA -0.411 61.933 62.300 0.073 0.000 0.910 31 V CB 2.052 33.902 31.823 0.044 0.000 1.008 31 V HN 1.109 nan 8.190 nan 0.000 0.424 32 A N 5.754 128.597 122.820 0.038 0.000 2.353 32 A HA 0.975 5.295 4.320 -0.000 0.000 0.299 32 A C -1.095 176.445 177.584 -0.075 0.000 1.089 32 A CA -0.469 51.497 52.037 -0.118 0.000 0.736 32 A CB 1.282 20.199 19.000 -0.139 0.000 1.195 32 A HN 1.217 nan 8.150 nan 0.000 0.447 33 L N 0.165 121.336 121.223 -0.087 0.000 2.434 33 L HA 0.991 5.331 4.340 -0.000 0.000 0.260 33 L C -0.028 176.874 176.870 0.054 0.000 0.983 33 L CA -0.994 53.857 54.840 0.019 0.000 0.820 33 L CB 1.939 44.049 42.059 0.085 0.000 1.361 33 L HN 0.759 nan 8.230 nan 0.000 0.410 34 A N 1.910 124.787 122.820 0.094 0.000 2.388 34 A HA 0.636 4.956 4.320 -0.000 0.000 0.257 34 A C -0.840 176.888 177.584 0.239 0.000 1.095 34 A CA 0.009 52.098 52.037 0.086 0.000 0.791 34 A CB 0.044 19.072 19.000 0.046 0.000 1.029 34 A HN 0.970 nan 8.150 nan 0.000 0.489 35 Y N -1.209 119.135 120.300 0.073 0.000 2.638 35 Y HA 0.656 5.206 4.550 -0.000 0.000 0.339 35 Y C 0.864 176.783 175.900 0.032 0.000 1.084 35 Y CA -0.551 57.584 58.100 0.058 0.000 1.068 35 Y CB 0.977 39.458 38.460 0.035 0.000 1.294 35 Y HN 0.665 nan 8.280 nan 0.000 0.480 36 A N 1.323 124.282 122.820 0.232 0.000 1.908 36 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 36 A C 2.015 179.543 177.584 -0.093 0.000 1.181 36 A CA 2.253 54.332 52.037 0.071 0.000 0.627 36 A CB -1.685 17.393 19.000 0.130 0.000 0.818 36 A HN 1.248 nan 8.150 nan 0.000 0.445 37 G N -1.554 107.246 108.800 0.000 0.000 2.422 37 G HA2 0.335 4.295 3.960 -0.000 0.000 0.218 37 G HA3 0.335 4.295 3.960 -0.000 0.000 0.218 37 G C 0.835 175.277 174.900 -0.764 0.000 1.146 37 G CA 1.280 46.363 45.100 -0.027 0.000 0.769 37 G HN 1.461 nan 8.290 nan 0.000 0.547 38 G N -1.951 105.738 108.800 -1.851 0.000 2.399 38 G HA2 0.350 4.310 3.960 -0.000 0.000 0.256 38 G HA3 0.350 4.310 3.960 -0.000 0.000 0.256 38 G C -1.674 172.753 174.900 -0.788 0.000 1.236 38 G CA -0.065 44.517 45.100 -0.864 0.000 0.914 38 G HN 0.477 nan 8.290 nan 0.000 0.482 39 V N 0.828 120.572 119.914 -0.283 0.000 2.439 39 V HA 0.635 4.755 4.120 -0.000 0.000 0.282 39 V C -0.190 175.849 176.094 -0.092 0.000 1.039 39 V CA -0.466 61.724 62.300 -0.183 0.000 0.913 39 V CB 1.227 32.914 31.823 -0.226 0.000 0.983 39 V HN 0.794 nan 8.190 nan 0.000 0.460 40 L N 5.753 126.942 121.223 -0.058 0.000 2.322 40 L HA 0.672 5.012 4.340 -0.000 0.000 0.281 40 L C -1.100 175.634 176.870 -0.227 0.000 1.014 40 L CA 0.181 55.013 54.840 -0.013 0.000 0.815 40 L CB 1.136 43.270 42.059 0.126 0.000 1.247 40 L HN 0.432 nan 8.230 nan 0.000 0.421 41 F N 4.782 124.796 119.950 0.108 0.000 2.427 41 F HA 0.684 5.211 4.527 -0.000 0.000 0.346 41 F C -0.236 175.601 175.800 0.061 0.000 1.120 41 F CA -0.646 57.407 58.000 0.088 0.000 1.033 41 F CB 1.970 41.044 39.000 0.123 0.000 1.126 41 F HN 0.140 nan 8.300 nan 0.000 0.462 42 V N 2.911 122.950 119.914 0.208 0.000 2.569 42 V HA 0.832 4.952 4.120 -0.000 0.000 0.301 42 V C -0.674 175.484 176.094 0.107 0.000 1.044 42 V CA -0.827 61.549 62.300 0.127 0.000 0.874 42 V CB 1.511 33.375 31.823 0.068 0.000 1.002 42 V HN 0.900 nan 8.190 nan 0.000 0.424 43 A N 3.695 126.571 122.820 0.092 0.000 2.414 43 A HA 0.833 5.153 4.320 -0.000 0.000 0.306 43 A C -0.345 177.268 177.584 0.049 0.000 1.054 43 A CA -0.757 51.317 52.037 0.062 0.000 0.724 43 A CB 1.296 20.329 19.000 0.054 0.000 1.267 43 A HN 0.979 nan 8.150 nan 0.000 0.418 44 E N 1.597 121.819 120.200 0.035 0.000 2.290 44 E HA 0.405 4.755 4.350 -0.000 0.000 0.277 44 E C -0.695 175.927 176.600 0.036 0.000 1.035 44 E CA -0.475 55.943 56.400 0.031 0.000 0.873 44 E CB 0.698 30.411 29.700 0.022 0.000 1.029 44 E HN 0.385 nan 8.360 nan 0.000 0.419 45 N N 4.358 123.079 118.700 0.036 0.000 2.599 45 N HA 0.203 4.943 4.740 -0.000 0.000 0.283 45 N C -2.448 173.077 175.510 0.025 0.000 1.160 45 N CA -2.004 51.069 53.050 0.038 0.000 0.869 45 N CB 1.847 40.368 38.487 0.057 0.000 1.448 45 N HN 0.203 nan 8.380 nan 0.000 0.535 46 P HA -0.032 nan 4.420 nan 0.000 0.217 46 P C 0.083 177.382 177.300 -0.002 0.000 1.151 46 P CA 0.844 63.947 63.100 0.005 0.000 0.828 46 P CB 0.330 32.031 31.700 0.001 0.000 0.788 47 S N -0.189 115.503 115.700 -0.012 0.000 2.475 47 S HA 0.160 4.630 4.470 -0.000 0.000 0.281 47 S C 1.469 176.059 174.600 -0.016 0.000 1.198 47 S CA -0.750 57.434 58.200 -0.027 0.000 1.063 47 S CB 0.445 63.606 63.200 -0.065 0.000 0.972 47 S HN 0.027 nan 8.310 nan 0.000 0.486 48 R N 3.522 124.017 120.500 -0.009 0.000 2.081 48 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 48 R C 2.095 178.399 176.300 0.006 0.000 1.131 48 R CA 1.923 58.027 56.100 0.006 0.000 0.960 48 R CB -1.085 29.220 30.300 0.008 0.000 0.856 48 R HN 0.679 nan 8.270 nan 0.000 0.436 49 S N 1.833 117.523 115.700 -0.018 0.000 2.368 49 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 49 S C 1.249 175.826 174.600 -0.038 0.000 1.030 49 S CA 0.426 58.613 58.200 -0.022 0.000 0.999 49 S CB -0.593 62.583 63.200 -0.040 0.000 0.844 49 S HN 0.225 nan 8.310 nan 0.000 0.459 50 L N 2.008 123.158 121.223 -0.121 0.000 2.397 50 L HA 0.371 4.711 4.340 -0.000 0.000 0.271 50 L C 0.117 177.003 176.870 0.027 0.000 1.148 50 L CA -0.120 54.582 54.840 -0.231 0.000 0.825 50 L CB 0.406 42.120 42.059 -0.574 0.000 1.117 50 L HN 0.394 nan 8.230 nan 0.000 0.456 51 Q N 2.283 122.237 119.800 0.257 0.000 2.347 51 Q HA 0.320 4.660 4.340 -0.000 0.000 0.271 51 Q C -0.568 175.746 176.000 0.523 0.000 1.064 51 Q CA -0.749 55.248 55.803 0.324 0.000 0.800 51 Q CB 2.751 31.640 28.738 0.252 0.000 1.304 51 Q HN 0.483 nan 8.270 nan 0.000 0.438 52 K N 0.938 121.549 120.400 0.353 0.000 2.353 52 K HA 0.335 4.655 4.320 -0.000 0.000 0.195 52 K C 0.124 176.780 176.600 0.093 0.000 1.031 52 K CA 0.445 56.869 56.287 0.227 0.000 1.079 52 K CB 0.788 33.313 32.500 0.041 0.000 0.857 52 K HN 0.463 nan 8.250 nan 0.000 0.535 53 I N 0.043 120.703 120.570 0.151 0.000 2.545 53 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 53 I C -0.640 175.555 176.117 0.130 0.000 1.040 53 I CA -0.817 60.517 61.300 0.057 0.000 1.068 53 I CB 2.181 40.211 38.000 0.050 0.000 1.251 53 I HN -0.172 nan 8.210 nan 0.000 0.424 54 S N 3.631 119.320 115.700 -0.017 0.000 2.570 54 S HA 0.297 4.767 4.470 -0.000 0.000 0.270 54 S C -1.157 172.929 174.600 -0.857 0.000 1.149 54 S CA -0.670 57.341 58.200 -0.314 0.000 0.837 54 S CB 1.938 65.079 63.200 -0.097 0.000 1.124 54 S HN 0.701 nan 8.310 nan 0.000 0.465 55 E N 1.909 121.362 120.200 -1.246 0.000 2.390 55 E HA 0.345 4.695 4.350 -0.000 0.000 0.261 55 E C 0.070 176.495 176.600 -0.292 0.000 1.076 55 E CA -0.213 55.690 56.400 -0.828 0.000 0.905 55 E CB 0.560 29.914 29.700 -0.578 0.000 0.984 55 E HN 0.643 nan 8.360 nan 0.000 0.427 56 L N 2.593 123.768 121.223 -0.080 0.000 2.614 56 L HA 0.283 4.623 4.340 -0.000 0.000 0.185 56 L C -0.081 176.903 176.870 0.190 0.000 1.098 56 L CA -0.114 54.757 54.840 0.051 0.000 0.852 56 L CB 0.442 42.583 42.059 0.136 0.000 1.213 56 L HN 0.589 nan 8.230 nan 0.000 0.491 57 Y N -0.583 119.734 120.300 0.029 0.000 2.829 57 Y HA 0.159 4.709 4.550 -0.000 0.000 0.322 57 Y C 0.449 176.390 175.900 0.068 0.000 1.357 57 Y CA -1.018 57.112 58.100 0.049 0.000 1.081 57 Y CB 0.791 39.290 38.460 0.065 0.000 1.339 57 Y HN -0.044 nan 8.280 nan 0.000 0.469 58 D N 0.303 120.646 120.400 -0.095 0.000 2.230 58 D HA -0.204 4.436 4.640 -0.000 0.000 0.189 58 D C 1.243 177.590 176.300 0.078 0.000 1.006 58 D CA 1.930 55.914 54.000 -0.027 0.000 0.853 58 D CB 0.110 40.919 40.800 0.014 0.000 0.959 58 D HN 0.344 nan 8.370 nan 0.000 0.449 59 R N -0.137 120.419 120.500 0.093 0.000 2.362 59 R HA 0.214 4.554 4.340 -0.000 0.000 0.227 59 R C 0.227 176.603 176.300 0.127 0.000 0.905 59 R CA -0.120 56.006 56.100 0.043 0.000 1.067 59 R CB 0.234 30.428 30.300 -0.176 0.000 1.078 59 R HN 0.211 nan 8.270 nan 0.000 0.516 60 V N -0.948 119.080 119.914 0.190 0.000 2.540 60 V HA 0.901 5.021 4.120 -0.000 0.000 0.302 60 V C -0.261 175.981 176.094 0.246 0.000 1.035 60 V CA -0.641 61.795 62.300 0.227 0.000 0.873 60 V CB 1.816 33.767 31.823 0.213 0.000 0.992 60 V HN 0.206 nan 8.190 nan 0.000 0.428 61 G N 4.260 113.251 108.800 0.319 0.000 2.667 61 G HA2 0.802 4.762 3.960 -0.000 0.000 0.310 61 G HA3 0.802 4.762 3.960 -0.000 0.000 0.310 61 G C -1.599 173.449 174.900 0.246 0.000 1.259 61 G CA -0.738 44.511 45.100 0.250 0.000 1.019 61 G HN 1.312 nan 8.290 nan 0.000 0.496 62 F N -0.159 119.666 119.950 -0.209 0.000 2.588 62 F HA 0.727 5.254 4.527 -0.000 0.000 0.314 62 F C -0.676 174.912 175.800 -0.353 0.000 1.134 62 F CA -0.938 56.966 58.000 -0.161 0.000 0.961 62 F CB 1.670 40.630 39.000 -0.066 0.000 1.239 62 F HN 0.830 nan 8.300 nan 0.000 0.448 63 A N 3.993 126.290 122.820 -0.872 0.000 2.486 63 A HA 1.005 5.325 4.320 -0.000 0.000 0.300 63 A C -1.741 175.273 177.584 -0.950 0.000 1.048 63 A CA -0.169 51.425 52.037 -0.737 0.000 0.696 63 A CB 1.413 20.238 19.000 -0.292 0.000 1.278 63 A HN 1.805 nan 8.150 nan 0.000 0.405 64 A N 0.367 122.676 122.820 -0.852 0.000 2.515 64 A HA 0.982 5.302 4.320 -0.000 0.000 0.296 64 A C -0.358 176.757 177.584 -0.782 0.000 1.094 64 A CA -0.029 51.499 52.037 -0.849 0.000 0.718 64 A CB 1.515 19.953 19.000 -0.936 0.000 1.307 64 A HN 2.515 nan 8.150 nan 0.000 0.408 65 A N -0.126 122.380 122.820 -0.524 0.000 2.401 65 A HA 1.012 5.332 4.320 -0.000 0.000 0.310 65 A C 0.373 177.867 177.584 -0.150 0.000 1.075 65 A CA 0.201 52.043 52.037 -0.326 0.000 0.746 65 A CB 1.283 20.192 19.000 -0.151 0.000 1.277 65 A HN 2.858 nan 8.150 nan 0.000 0.425 66 G N 0.500 109.320 108.800 0.034 0.000 2.255 66 G HA2 0.090 4.050 3.960 -0.000 0.000 0.216 66 G HA3 0.090 4.050 3.960 -0.000 0.000 0.216 66 G C -0.605 174.490 174.900 0.325 0.000 1.307 66 G CA -0.312 44.885 45.100 0.161 0.000 1.162 66 G HN 0.814 nan 8.290 nan 0.000 0.494 67 K N 0.467 121.018 120.400 0.251 0.000 2.312 67 K HA 0.451 4.771 4.320 -0.000 0.000 0.287 67 K C 1.080 177.737 176.600 0.096 0.000 1.062 67 K CA -0.423 55.957 56.287 0.155 0.000 0.934 67 K CB 0.439 32.946 32.500 0.011 0.000 1.027 67 K HN 0.387 nan 8.250 nan 0.000 0.478 68 F N 5.557 125.412 119.950 -0.157 0.000 2.026 68 F HA -0.324 4.203 4.527 -0.000 0.000 0.296 68 F C 2.131 177.521 175.800 -0.684 0.000 1.133 68 F CA 2.373 59.962 58.000 -0.684 0.000 1.188 68 F CB -0.309 38.480 39.000 -0.353 0.000 0.968 68 F HN 0.777 nan 8.300 nan 0.000 0.476 69 N N 0.519 119.050 118.700 -0.283 0.000 2.182 69 N HA -0.279 4.461 4.740 -0.000 0.000 0.192 69 N C 1.414 176.666 175.510 -0.431 0.000 1.007 69 N CA 2.228 55.078 53.050 -0.334 0.000 0.873 69 N CB -0.914 37.500 38.487 -0.121 0.000 0.998 69 N HN 0.594 nan 8.380 nan 0.000 0.436 70 E N 0.051 119.980 120.200 -0.452 0.000 2.042 70 E HA -0.057 4.293 4.350 -0.000 0.000 0.189 70 E C 1.920 178.404 176.600 -0.193 0.000 0.974 70 E CA 1.118 57.222 56.400 -0.494 0.000 0.806 70 E CB -0.335 28.903 29.700 -0.769 0.000 0.769 70 E HN 0.566 nan 8.360 nan 0.000 0.451 71 F N 1.500 121.372 119.950 -0.130 0.000 2.325 71 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 71 F C 1.608 177.364 175.800 -0.073 0.000 1.090 71 F CA 1.062 59.061 58.000 -0.002 0.000 1.392 71 F CB -0.557 38.468 39.000 0.042 0.000 1.053 71 F HN -0.102 nan 8.300 nan 0.000 0.521 72 D N 0.901 120.805 120.400 -0.827 0.000 2.078 72 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 72 D C 2.059 178.178 176.300 -0.302 0.000 0.990 72 D CA 1.884 55.483 54.000 -0.670 0.000 0.827 72 D CB -0.405 39.626 40.800 -1.281 0.000 0.975 72 D HN 0.247 nan 8.370 nan 0.000 0.451 73 N N -0.450 118.094 118.700 -0.259 0.000 2.122 73 N HA -0.222 4.518 4.740 -0.000 0.000 0.199 73 N C 1.814 177.342 175.510 0.031 0.000 1.007 73 N CA 1.650 54.658 53.050 -0.069 0.000 0.892 73 N CB -0.388 38.107 38.487 0.014 0.000 1.050 73 N HN 0.291 nan 8.380 nan 0.000 0.468 74 L N -0.324 120.969 121.223 0.117 0.000 2.056 74 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 74 L C 2.663 179.617 176.870 0.139 0.000 1.078 74 L CA 1.048 56.023 54.840 0.224 0.000 0.749 74 L CB -0.473 41.762 42.059 0.293 0.000 0.901 74 L HN 0.288 nan 8.230 nan 0.000 0.433 75 R N 0.483 120.900 120.500 -0.138 0.000 2.091 75 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 75 R C 2.473 178.628 176.300 -0.241 0.000 1.136 75 R CA 1.556 57.333 56.100 -0.538 0.000 0.959 75 R CB -0.056 29.863 30.300 -0.635 0.000 0.856 75 R HN 0.310 nan 8.270 nan 0.000 0.437 76 R N -0.830 119.591 120.500 -0.132 0.000 2.066 76 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 76 R C 2.437 178.720 176.300 -0.029 0.000 1.131 76 R CA 1.282 57.337 56.100 -0.076 0.000 0.955 76 R CB -0.595 29.670 30.300 -0.059 0.000 0.851 76 R HN 0.379 nan 8.270 nan 0.000 0.432 77 G N 0.406 109.208 108.800 0.003 0.000 2.442 77 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 77 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 77 G C 1.466 176.361 174.900 -0.008 0.000 1.141 77 G CA 0.976 46.084 45.100 0.014 0.000 0.763 77 G HN 0.464 nan 8.290 nan 0.000 0.554 78 G N 1.046 109.828 108.800 -0.029 0.000 2.414 78 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 78 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 78 G C 1.768 176.678 174.900 0.017 0.000 1.188 78 G CA 0.766 45.799 45.100 -0.112 0.000 0.783 78 G HN 0.426 nan 8.290 nan 0.000 0.537 79 I N 0.113 120.685 120.570 0.003 0.000 2.163 79 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 79 I C 3.054 179.205 176.117 0.057 0.000 1.085 79 I CA 1.117 62.439 61.300 0.037 0.000 1.347 79 I CB -0.280 37.713 38.000 -0.011 0.000 1.044 79 I HN 0.148 nan 8.210 nan 0.000 0.408 80 Q N 0.325 120.147 119.800 0.038 0.000 2.029 80 Q HA -0.282 4.058 4.340 -0.000 0.000 0.209 80 Q C 2.223 178.257 176.000 0.056 0.000 0.999 80 Q CA 2.337 58.163 55.803 0.039 0.000 0.857 80 Q CB -0.689 28.070 28.738 0.036 0.000 0.926 80 Q HN 0.520 nan 8.270 nan 0.000 0.415 81 F N 0.639 120.542 119.950 -0.079 0.000 2.075 81 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 81 F C 2.177 177.916 175.800 -0.102 0.000 1.113 81 F CA 1.721 59.663 58.000 -0.096 0.000 1.218 81 F CB -0.476 38.432 39.000 -0.153 0.000 0.984 81 F HN 0.085 nan 8.300 nan 0.000 0.472 82 A N 0.281 123.107 122.820 0.009 0.000 1.859 82 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 82 A C 2.087 179.501 177.584 -0.284 0.000 1.198 82 A CA 2.178 54.082 52.037 -0.222 0.000 0.629 82 A CB -1.314 17.644 19.000 -0.070 0.000 0.830 82 A HN 0.499 nan 8.150 nan 0.000 0.446 83 D N -0.959 119.455 120.400 0.023 0.000 2.149 83 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 83 D C 2.038 178.361 176.300 0.039 0.000 0.990 83 D CA 1.812 55.914 54.000 0.171 0.000 0.839 83 D CB -0.443 40.439 40.800 0.138 0.000 0.948 83 D HN 0.427 nan 8.370 nan 0.000 0.460 84 T N 0.992 115.498 114.554 -0.081 0.000 2.708 84 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 84 T C 1.948 176.590 174.700 -0.098 0.000 1.037 84 T CA 0.759 62.806 62.100 -0.089 0.000 1.146 84 T CB 0.138 68.917 68.868 -0.148 0.000 0.865 84 T HN 0.073 nan 8.240 nan 0.000 0.435 85 R N 0.758 121.081 120.500 -0.294 0.000 2.083 85 R HA -0.030 4.309 4.340 -0.000 0.000 0.237 85 R C 2.810 179.112 176.300 0.003 0.000 1.137 85 R CA 1.570 57.566 56.100 -0.174 0.000 0.951 85 R CB -1.396 28.640 30.300 -0.441 0.000 0.851 85 R HN 0.495 nan 8.270 nan 0.000 0.434 86 G N -0.171 108.579 108.800 -0.083 0.000 2.475 86 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.220 86 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.220 86 G C 1.383 176.384 174.900 0.169 0.000 1.125 86 G CA 0.749 45.902 45.100 0.089 0.000 0.755 86 G HN 0.367 nan 8.290 nan 0.000 0.565 87 Y N 1.415 121.726 120.300 0.019 0.000 2.314 87 Y HA 0.329 4.879 4.550 -0.000 0.000 0.294 87 Y C 2.754 178.608 175.900 -0.077 0.000 1.119 87 Y CA 0.833 58.926 58.100 -0.011 0.000 1.179 87 Y CB -0.098 38.347 38.460 -0.024 0.000 1.025 87 Y HN 0.206 nan 8.280 nan 0.000 0.541 88 A N -1.724 121.058 122.820 -0.063 0.000 2.169 88 A HA 0.095 4.415 4.320 -0.000 0.000 0.212 88 A C 0.459 177.613 177.584 -0.718 0.000 1.153 88 A CA 0.849 52.666 52.037 -0.366 0.000 0.756 88 A CB -0.460 18.335 19.000 -0.341 0.000 0.813 88 A HN 0.554 nan 8.150 nan 0.000 0.471 89 Y N -0.434 119.803 120.300 -0.105 0.000 2.473 89 Y HA 0.370 4.920 4.550 -0.000 0.000 0.094 89 Y C -0.346 175.509 175.900 -0.075 0.000 0.933 89 Y CA -0.303 57.745 58.100 -0.088 0.000 1.798 89 Y CB 0.082 38.494 38.460 -0.079 0.000 1.118 89 Y HN 0.283 nan 8.280 nan 0.000 0.223 90 D N -1.195 119.301 120.400 0.159 0.000 2.477 90 D HA 0.375 5.015 4.640 -0.000 0.000 0.234 90 D C 0.025 176.396 176.300 0.117 0.000 1.048 90 D CA -0.832 53.220 54.000 0.086 0.000 0.959 90 D CB 1.259 42.094 40.800 0.059 0.000 1.408 90 D HN 0.089 nan 8.370 nan 0.000 0.496 91 R N -0.497 120.094 120.500 0.151 0.000 2.237 91 R HA 0.042 4.382 4.340 -0.000 0.000 0.219 91 R C 1.179 177.639 176.300 0.267 0.000 1.080 91 R CA 0.670 56.943 56.100 0.288 0.000 0.995 91 R CB 0.001 30.474 30.300 0.289 0.000 0.875 91 R HN 0.353 nan 8.270 nan 0.000 0.462 92 R N -0.041 120.542 120.500 0.137 0.000 2.317 92 R HA -0.027 4.313 4.340 -0.000 0.000 0.208 92 R C 0.904 177.245 176.300 0.069 0.000 0.914 92 R CA 0.374 56.534 56.100 0.099 0.000 1.060 92 R CB 0.144 30.404 30.300 -0.067 0.000 1.015 92 R HN 0.180 nan 8.270 nan 0.000 0.498 93 D N 0.037 120.455 120.400 0.031 0.000 2.277 93 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 93 D C 0.019 176.283 176.300 -0.060 0.000 0.962 93 D CA 0.420 54.395 54.000 -0.042 0.000 0.865 93 D CB 0.456 41.198 40.800 -0.096 0.000 0.939 93 D HN -0.169 nan 8.370 nan 0.000 0.510 94 V N 1.607 121.477 119.914 -0.073 0.000 2.470 94 V HA 0.321 4.441 4.120 -0.000 0.000 0.276 94 V C 0.453 176.564 176.094 0.029 0.000 1.040 94 V CA 0.217 62.438 62.300 -0.132 0.000 1.008 94 V CB 0.600 32.116 31.823 -0.512 0.000 0.990 94 V HN 0.341 nan 8.190 nan 0.000 0.477 95 T N 1.248 115.816 114.554 0.023 0.000 2.903 95 T HA 0.566 4.916 4.350 -0.000 0.000 0.299 95 T C 1.166 175.882 174.700 0.026 0.000 1.093 95 T CA -0.038 62.096 62.100 0.056 0.000 1.002 95 T CB 1.833 70.726 68.868 0.041 0.000 1.127 95 T HN 0.588 nan 8.240 nan 0.000 0.488 96 G N 1.119 109.955 108.800 0.060 0.000 2.491 96 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 96 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 96 G C 1.525 176.259 174.900 -0.276 0.000 1.180 96 G CA 0.638 45.752 45.100 0.024 0.000 0.774 96 G HN 0.755 nan 8.290 nan 0.000 0.562 97 R N 0.514 120.851 120.500 -0.273 0.000 2.133 97 R HA -0.190 4.149 4.340 -0.000 0.000 0.245 97 R C 2.577 178.693 176.300 -0.307 0.000 1.137 97 R CA 2.431 58.284 56.100 -0.411 0.000 0.947 97 R CB -0.819 29.425 30.300 -0.093 0.000 0.865 97 R HN 0.619 nan 8.270 nan 0.000 0.437 98 Q N -0.047 119.658 119.800 -0.158 0.000 2.046 98 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 98 Q C 2.472 178.371 176.000 -0.167 0.000 0.975 98 Q CA 1.417 57.153 55.803 -0.112 0.000 0.836 98 Q CB -0.079 28.646 28.738 -0.021 0.000 0.896 98 Q HN 0.379 nan 8.270 nan 0.000 0.428 99 L N 0.302 121.439 121.223 -0.143 0.000 2.012 99 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 99 L C 2.608 179.348 176.870 -0.216 0.000 1.073 99 L CA 1.161 55.870 54.840 -0.218 0.000 0.748 99 L CB -0.646 41.379 42.059 -0.057 0.000 0.891 99 L HN 0.334 nan 8.230 nan 0.000 0.431 100 A N 0.160 122.901 122.820 -0.132 0.000 1.892 100 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 100 A C 2.103 179.632 177.584 -0.092 0.000 1.188 100 A CA 2.276 54.276 52.037 -0.061 0.000 0.631 100 A CB -0.846 17.969 19.000 -0.308 0.000 0.822 100 A HN 0.502 nan 8.150 nan 0.000 0.447 101 N N 0.255 118.845 118.700 -0.183 0.000 2.094 101 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 101 N C 1.610 177.008 175.510 -0.186 0.000 1.023 101 N CA 1.926 54.883 53.050 -0.155 0.000 0.857 101 N CB -0.496 37.898 38.487 -0.156 0.000 1.013 101 N HN 0.226 nan 8.380 nan 0.000 0.426 102 V N 0.220 119.942 119.914 -0.321 0.000 2.270 102 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 102 V C 1.889 177.801 176.094 -0.304 0.000 1.043 102 V CA 1.454 63.476 62.300 -0.463 0.000 1.014 102 V CB -0.872 30.389 31.823 -0.938 0.000 0.645 102 V HN 0.228 nan 8.190 nan 0.000 0.447 103 Y N 0.875 121.063 120.300 -0.186 0.000 2.165 103 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 103 Y C 2.548 178.399 175.900 -0.082 0.000 1.155 103 Y CA 1.127 59.168 58.100 -0.097 0.000 1.164 103 Y CB -1.255 37.190 38.460 -0.024 0.000 0.978 103 Y HN 0.193 nan 8.280 nan 0.000 0.513 104 A N -0.034 122.829 122.820 0.072 0.000 1.865 104 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 104 A C 2.142 179.717 177.584 -0.015 0.000 1.191 104 A CA 2.088 54.131 52.037 0.010 0.000 0.623 104 A CB -0.846 18.143 19.000 -0.019 0.000 0.826 104 A HN 0.561 nan 8.150 nan 0.000 0.444 105 Q N -1.129 118.642 119.800 -0.048 0.000 2.291 105 Q HA -0.103 4.236 4.340 -0.000 0.000 0.205 105 Q C 2.037 178.010 176.000 -0.044 0.000 0.970 105 Q CA 1.642 57.414 55.803 -0.051 0.000 0.876 105 Q CB -0.267 28.424 28.738 -0.078 0.000 0.935 105 Q HN 0.721 nan 8.270 nan 0.000 0.455 106 T N 1.050 115.576 114.554 -0.046 0.000 2.770 106 T HA -0.009 4.341 4.350 -0.000 0.000 0.258 106 T C 1.889 176.559 174.700 -0.049 0.000 1.039 106 T CA 0.522 62.592 62.100 -0.050 0.000 1.143 106 T CB -0.143 68.704 68.868 -0.035 0.000 0.866 106 T HN 0.150 nan 8.240 nan 0.000 0.428 107 L N 0.897 122.112 121.223 -0.012 0.000 2.079 107 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 107 L C 2.909 179.808 176.870 0.047 0.000 1.081 107 L CA 1.301 56.138 54.840 -0.006 0.000 0.752 107 L CB -0.922 41.154 42.059 0.027 0.000 0.896 107 L HN 0.379 nan 8.230 nan 0.000 0.433 108 G N -0.908 107.915 108.800 0.038 0.000 2.433 108 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 108 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 108 G C 1.562 176.531 174.900 0.114 0.000 1.186 108 G CA 1.239 46.394 45.100 0.091 0.000 0.779 108 G HN 0.251 nan 8.290 nan 0.000 0.543 109 T N 1.431 116.006 114.554 0.036 0.000 2.652 109 T HA -0.104 4.245 4.350 -0.000 0.000 0.267 109 T C 2.398 177.104 174.700 0.011 0.000 1.039 109 T CA 1.222 63.329 62.100 0.011 0.000 1.153 109 T CB -0.236 68.619 68.868 -0.022 0.000 0.863 109 T HN 0.239 nan 8.240 nan 0.000 0.428 110 I N 0.455 121.016 120.570 -0.015 0.000 2.151 110 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 110 I C 2.150 178.317 176.117 0.083 0.000 1.080 110 I CA 1.485 62.767 61.300 -0.030 0.000 1.339 110 I CB -0.443 37.438 38.000 -0.197 0.000 1.039 110 I HN 0.181 nan 8.210 nan 0.000 0.409 111 F N 1.286 121.240 119.950 0.006 0.000 2.269 111 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 111 F C 2.284 178.110 175.800 0.043 0.000 1.082 111 F CA 1.764 59.800 58.000 0.060 0.000 1.360 111 F CB -0.449 38.592 39.000 0.068 0.000 1.041 111 F HN -0.076 nan 8.300 nan 0.000 0.512 112 T N -0.489 113.978 114.554 -0.144 0.000 2.925 112 T HA -0.010 4.340 4.350 -0.000 0.000 0.245 112 T C 1.573 176.187 174.700 -0.143 0.000 1.025 112 T CA 1.316 63.283 62.100 -0.222 0.000 1.149 112 T CB 0.012 68.833 68.868 -0.078 0.000 0.866 112 T HN 0.287 nan 8.240 nan 0.000 0.437 113 E N 0.146 120.304 120.200 -0.070 0.000 2.473 113 E HA 0.188 4.538 4.350 -0.000 0.000 0.204 113 E C 0.751 177.335 176.600 -0.027 0.000 0.994 113 E CA -0.037 56.335 56.400 -0.047 0.000 0.945 113 E CB 0.624 30.306 29.700 -0.031 0.000 0.990 113 E HN 0.448 nan 8.360 nan 0.000 0.493 114 Q N -0.211 119.581 119.800 -0.012 0.000 2.237 114 Q HA 0.379 4.719 4.340 -0.000 0.000 0.219 114 Q C 0.934 176.946 176.000 0.019 0.000 0.999 114 Q CA -0.101 55.712 55.803 0.017 0.000 0.959 114 Q CB 1.233 30.002 28.738 0.050 0.000 1.173 114 Q HN 0.087 nan 8.270 nan 0.000 0.527 115 A N 0.963 123.805 122.820 0.037 0.000 1.897 115 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 115 A C 0.684 178.295 177.584 0.045 0.000 1.181 115 A CA 1.288 53.343 52.037 0.030 0.000 0.620 115 A CB 0.183 19.201 19.000 0.031 0.000 0.821 115 A HN 0.480 nan 8.150 nan 0.000 0.443 116 K N 0.397 120.847 120.400 0.082 0.000 2.397 116 K HA 0.393 4.713 4.320 -0.000 0.000 0.253 116 K C -3.079 173.636 176.600 0.192 0.000 0.932 116 K CA -2.501 53.850 56.287 0.107 0.000 0.795 116 K CB 1.956 34.506 32.500 0.084 0.000 1.159 116 K HN 0.028 nan 8.250 nan 0.000 0.424 117 P HA -0.033 nan 4.420 nan 0.000 0.269 117 P C -0.864 176.665 177.300 0.381 0.000 1.209 117 P CA -0.106 63.203 63.100 0.349 0.000 0.776 117 P CB 0.321 32.283 31.700 0.437 0.000 0.876 118 Y N 0.941 121.342 120.300 0.167 0.000 2.465 118 Y HA 0.031 4.580 4.550 -0.000 0.000 0.331 118 Y C 1.326 177.287 175.900 0.102 0.000 1.102 118 Y CA -0.075 58.098 58.100 0.121 0.000 1.358 118 Y CB -0.027 38.510 38.460 0.127 0.000 1.213 118 Y HN 0.378 nan 8.280 nan 0.000 0.525 119 E N 3.685 123.944 120.200 0.099 0.000 1.979 119 E HA 0.333 4.683 4.350 -0.000 0.000 0.285 119 E C -0.613 176.039 176.600 0.087 0.000 1.188 119 E CA -0.328 56.088 56.400 0.027 0.000 1.214 119 E CB -0.063 29.623 29.700 -0.024 0.000 1.210 119 E HN 0.380 nan 8.360 nan 0.000 0.477 120 V N -1.266 118.742 119.914 0.157 0.000 3.159 120 V HA 0.627 4.747 4.120 -0.000 0.000 0.308 120 V C -0.930 175.230 176.094 0.110 0.000 1.190 120 V CA -1.140 61.250 62.300 0.150 0.000 1.037 120 V CB 2.454 34.413 31.823 0.226 0.000 1.060 120 V HN 0.305 nan 8.190 nan 0.000 0.437 121 E N 1.155 121.358 120.200 0.004 0.000 2.274 121 E HA 0.652 5.002 4.350 -0.000 0.000 0.269 121 E C -2.027 174.475 176.600 -0.163 0.000 0.891 121 E CA -0.577 55.800 56.400 -0.038 0.000 0.784 121 E CB 1.827 31.514 29.700 -0.021 0.000 1.225 121 E HN 0.741 nan 8.360 nan 0.000 0.412 122 L N 2.988 124.104 121.223 -0.179 0.000 2.344 122 L HA 0.572 4.912 4.340 -0.000 0.000 0.272 122 L C -0.748 175.977 176.870 -0.242 0.000 1.035 122 L CA -0.821 53.821 54.840 -0.331 0.000 0.807 122 L CB 1.693 43.536 42.059 -0.359 0.000 1.237 122 L HN 0.719 nan 8.230 nan 0.000 0.442 123 C N 3.073 122.183 119.300 -0.316 0.000 2.397 123 C HA 0.787 5.247 4.460 -0.000 0.000 0.325 123 C C -0.741 174.248 174.990 -0.002 0.000 1.201 123 C CA -0.545 58.421 59.018 -0.086 0.000 1.377 123 C CB 0.666 28.409 27.740 0.005 0.000 2.038 123 C HN 0.503 nan 8.230 nan 0.000 0.457 124 V N 6.016 126.032 119.914 0.170 0.000 2.384 124 V HA 0.761 4.880 4.120 -0.000 0.000 0.287 124 V C 0.563 176.876 176.094 0.364 0.000 1.020 124 V CA -0.037 62.436 62.300 0.288 0.000 0.850 124 V CB 1.295 33.292 31.823 0.290 0.000 0.987 124 V HN 1.116 nan 8.190 nan 0.000 0.436 125 A N 4.317 127.373 122.820 0.394 0.000 2.342 125 A HA 0.807 5.127 4.320 -0.000 0.000 0.323 125 A C -0.456 177.304 177.584 0.293 0.000 1.125 125 A CA -0.584 51.652 52.037 0.332 0.000 0.785 125 A CB 1.246 20.437 19.000 0.319 0.000 1.221 125 A HN 0.824 nan 8.150 nan 0.000 0.463 126 E N 1.767 122.102 120.200 0.225 0.000 2.227 126 E HA 0.666 5.015 4.350 -0.000 0.000 0.268 126 E C -1.459 175.194 176.600 0.088 0.000 0.907 126 E CA -0.546 55.954 56.400 0.166 0.000 0.786 126 E CB 1.860 31.663 29.700 0.173 0.000 1.191 126 E HN 0.425 nan 8.360 nan 0.000 0.411 127 V N 1.817 121.761 119.914 0.050 0.000 2.960 127 V HA 0.604 4.724 4.120 -0.000 0.000 0.315 127 V C -0.007 176.067 176.094 -0.034 0.000 1.087 127 V CA -0.753 61.547 62.300 0.001 0.000 0.982 127 V CB 1.649 33.474 31.823 0.005 0.000 1.039 127 V HN 0.921 nan 8.190 nan 0.000 0.437 128 A N 1.140 123.946 122.820 -0.023 0.000 2.425 128 A HA 0.402 4.722 4.320 -0.000 0.000 0.242 128 A C -0.043 177.535 177.584 -0.010 0.000 1.077 128 A CA 0.096 52.135 52.037 0.003 0.000 0.781 128 A CB -0.342 18.669 19.000 0.018 0.000 1.020 128 A HN 0.945 nan 8.150 nan 0.000 0.494 129 H N -0.613 118.502 119.070 0.075 0.000 2.757 129 H HA 0.128 4.684 4.556 -0.000 0.000 0.370 129 H C 0.762 176.161 175.328 0.119 0.000 1.172 129 H CA 1.250 57.363 56.048 0.109 0.000 1.426 129 H CB 0.166 29.991 29.762 0.104 0.000 1.438 129 H HN 0.751 nan 8.280 nan 0.000 0.612 130 Y N 1.326 121.722 120.300 0.160 0.000 2.128 130 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 130 Y C 2.333 178.283 175.900 0.083 0.000 1.154 130 Y CA 2.041 60.198 58.100 0.095 0.000 1.149 130 Y CB -0.537 37.972 38.460 0.081 0.000 0.976 130 Y HN 0.758 nan 8.280 nan 0.000 0.505 131 G N 0.322 109.246 108.800 0.208 0.000 2.402 131 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 131 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 131 G C 0.462 175.361 174.900 -0.001 0.000 1.162 131 G CA 0.657 45.804 45.100 0.078 0.000 0.777 131 G HN 0.566 nan 8.290 nan 0.000 0.539 132 E N 0.023 120.252 120.200 0.048 0.000 2.345 132 E HA 0.406 4.756 4.350 -0.000 0.000 0.259 132 E C -1.180 175.424 176.600 0.007 0.000 1.117 132 E CA -0.303 56.117 56.400 0.034 0.000 0.913 132 E CB 0.920 30.664 29.700 0.074 0.000 1.057 132 E HN -0.099 nan 8.360 nan 0.000 0.432 133 T N 1.266 115.821 114.554 0.001 0.000 2.792 133 T HA 0.430 4.780 4.350 -0.000 0.000 0.280 133 T C -0.687 174.014 174.700 0.003 0.000 0.990 133 T CA -0.654 61.438 62.100 -0.012 0.000 0.960 133 T CB 1.017 69.871 68.868 -0.023 0.000 0.939 133 T HN 0.476 nan 8.240 nan 0.000 0.439 134 K N 2.240 122.640 120.400 -0.001 0.000 2.575 134 K HA 0.461 4.781 4.320 -0.000 0.000 0.279 134 K C -1.160 175.432 176.600 -0.013 0.000 0.969 134 K CA -0.934 55.355 56.287 0.003 0.000 0.868 134 K CB 2.071 34.587 32.500 0.026 0.000 1.457 134 K HN 0.392 nan 8.250 nan 0.000 0.426 135 R N 2.231 122.721 120.500 -0.018 0.000 2.389 135 R HA 0.264 4.604 4.340 -0.000 0.000 0.295 135 R C -2.244 174.031 176.300 -0.043 0.000 1.075 135 R CA -1.531 54.547 56.100 -0.037 0.000 1.005 135 R CB 0.716 30.989 30.300 -0.045 0.000 0.987 135 R HN 0.346 nan 8.270 nan 0.000 0.452 136 P HA -0.012 nan 4.420 nan 0.000 0.268 136 P C -1.160 176.092 177.300 -0.080 0.000 1.205 136 P CA 0.309 63.374 63.100 -0.058 0.000 0.771 136 P CB 0.666 32.316 31.700 -0.083 0.000 0.858 137 E N 1.892 122.063 120.200 -0.049 0.000 2.179 137 E HA 0.502 4.852 4.350 -0.000 0.000 0.275 137 E C -0.859 175.647 176.600 -0.156 0.000 0.945 137 E CA -0.680 55.639 56.400 -0.135 0.000 0.792 137 E CB 1.031 30.718 29.700 -0.022 0.000 1.125 137 E HN 0.225 nan 8.360 nan 0.000 0.397 138 L N 2.726 123.741 121.223 -0.347 0.000 2.362 138 L HA 0.476 4.816 4.340 -0.000 0.000 0.271 138 L C -1.214 175.390 176.870 -0.444 0.000 1.002 138 L CA -0.609 54.090 54.840 -0.235 0.000 0.818 138 L CB 0.867 42.823 42.059 -0.171 0.000 1.298 138 L HN 0.482 nan 8.230 nan 0.000 0.420 139 Y N 1.005 121.301 120.300 -0.007 0.000 2.462 139 Y HA 0.637 5.187 4.550 -0.000 0.000 0.346 139 Y C -0.213 175.670 175.900 -0.029 0.000 0.976 139 Y CA -0.782 57.309 58.100 -0.015 0.000 1.044 139 Y CB 2.097 40.567 38.460 0.017 0.000 1.230 139 Y HN 0.430 nan 8.280 nan 0.000 0.455 140 R N 3.424 123.974 120.500 0.083 0.000 2.343 140 R HA 0.717 5.057 4.340 -0.000 0.000 0.320 140 R C -2.003 174.305 176.300 0.013 0.000 0.956 140 R CA -0.677 55.428 56.100 0.008 0.000 0.836 140 R CB 0.603 30.876 30.300 -0.045 0.000 1.151 140 R HN 0.746 nan 8.270 nan 0.000 0.450 141 I N 3.965 124.526 120.570 -0.016 0.000 2.411 141 I HA 0.201 4.371 4.170 -0.000 0.000 0.284 141 I C 0.429 176.514 176.117 -0.054 0.000 1.012 141 I CA -0.467 60.818 61.300 -0.026 0.000 1.119 141 I CB 1.987 39.989 38.000 0.003 0.000 1.261 141 I HN 0.611 nan 8.210 nan 0.000 0.448 142 T N 1.188 115.686 114.554 -0.094 0.000 2.847 142 T HA 0.250 4.600 4.350 -0.000 0.000 0.279 142 T C 1.317 175.928 174.700 -0.148 0.000 0.984 142 T CA -0.365 61.661 62.100 -0.124 0.000 0.988 142 T CB 0.537 69.247 68.868 -0.264 0.000 1.040 142 T HN 0.602 nan 8.240 nan 0.000 0.528 143 Y N 0.612 120.864 120.300 -0.080 0.000 2.283 143 Y HA -0.155 4.395 4.550 -0.000 0.000 0.285 143 Y C 1.712 177.509 175.900 -0.172 0.000 1.176 143 Y CA 1.551 59.615 58.100 -0.060 0.000 1.229 143 Y CB -1.030 37.419 38.460 -0.017 0.000 0.975 143 Y HN 0.717 nan 8.280 nan 0.000 0.537 144 D N -1.033 118.917 120.400 -0.750 0.000 2.360 144 D HA 0.158 4.798 4.640 -0.000 0.000 0.210 144 D C 1.654 177.737 176.300 -0.362 0.000 1.047 144 D CA 0.680 54.133 54.000 -0.911 0.000 0.854 144 D CB 0.137 40.014 40.800 -1.539 0.000 0.936 144 D HN 0.543 nan 8.370 nan 0.000 0.514 145 G N 0.337 108.986 108.800 -0.251 0.000 2.134 145 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.209 145 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.209 145 G C -0.047 174.777 174.900 -0.127 0.000 0.993 145 G CA 0.026 45.053 45.100 -0.121 0.000 0.669 145 G HN 0.319 nan 8.290 nan 0.000 0.519 146 S N 0.303 115.886 115.700 -0.195 0.000 2.474 146 S HA 0.586 5.055 4.470 -0.000 0.000 0.276 146 S C 0.286 174.827 174.600 -0.097 0.000 1.227 146 S CA -0.297 57.813 58.200 -0.150 0.000 1.050 146 S CB 1.209 64.290 63.200 -0.198 0.000 0.939 146 S HN 0.584 nan 8.310 nan 0.000 0.490 147 I N 3.464 124.004 120.570 -0.050 0.000 2.404 147 I HA 0.725 4.895 4.170 -0.000 0.000 0.293 147 I C -0.452 175.671 176.117 0.010 0.000 0.992 147 I CA -0.556 60.742 61.300 -0.003 0.000 1.149 147 I CB 1.041 39.059 38.000 0.029 0.000 1.315 147 I HN 0.661 nan 8.210 nan 0.000 0.446 148 A N 5.483 128.311 122.820 0.013 0.000 2.498 148 A HA 0.671 4.991 4.320 -0.000 0.000 0.298 148 A C -1.782 175.779 177.584 -0.038 0.000 1.075 148 A CA -0.662 51.364 52.037 -0.018 0.000 0.714 148 A CB 1.532 20.496 19.000 -0.059 0.000 1.299 148 A HN 0.718 nan 8.150 nan 0.000 0.407 149 D N 0.911 121.242 120.400 -0.115 0.000 2.391 149 D HA 0.472 5.112 4.640 -0.000 0.000 0.245 149 D C -0.818 175.320 176.300 -0.271 0.000 1.069 149 D CA -0.378 53.450 54.000 -0.287 0.000 0.831 149 D CB 1.105 41.611 40.800 -0.490 0.000 1.204 149 D HN 0.460 nan 8.370 nan 0.000 0.503 150 E N 2.849 122.870 120.200 -0.297 0.000 2.133 150 E HA 0.222 4.572 4.350 -0.000 0.000 0.274 150 E C -1.719 174.690 176.600 -0.318 0.000 0.930 150 E CA -1.938 54.281 56.400 -0.303 0.000 0.770 150 E CB 2.215 31.697 29.700 -0.363 0.000 1.104 150 E HN 0.310 nan 8.360 nan 0.000 0.403 151 P HA -0.171 nan 4.420 nan 0.000 0.216 151 P C 0.531 177.556 177.300 -0.460 0.000 1.153 151 P CA 1.555 64.407 63.100 -0.414 0.000 0.848 151 P CB 0.301 31.696 31.700 -0.509 0.000 0.787 152 H N -1.233 117.749 119.070 -0.146 0.000 2.406 152 H HA 0.280 4.836 4.556 -0.000 0.000 0.304 152 H C 0.781 175.978 175.328 -0.219 0.000 1.042 152 H CA 0.476 56.443 56.048 -0.135 0.000 1.360 152 H CB -0.111 29.560 29.762 -0.152 0.000 1.448 152 H HN 0.210 nan 8.280 nan 0.000 0.553 153 F N -1.880 117.904 119.950 -0.278 0.000 2.713 153 F HA 0.656 5.182 4.527 -0.000 0.000 0.311 153 F C -1.946 173.751 175.800 -0.172 0.000 1.141 153 F CA -1.479 56.364 58.000 -0.262 0.000 0.939 153 F CB 1.298 40.080 39.000 -0.364 0.000 1.325 153 F HN -0.293 nan 8.300 nan 0.000 0.453 154 V N 2.026 121.937 119.914 -0.004 0.000 2.841 154 V HA 0.763 4.883 4.120 -0.000 0.000 0.310 154 V C -1.110 175.033 176.094 0.082 0.000 1.090 154 V CA -0.830 61.429 62.300 -0.067 0.000 0.930 154 V CB 1.953 33.729 31.823 -0.078 0.000 1.014 154 V HN 0.841 nan 8.190 nan 0.000 0.425 155 V N 4.883 124.831 119.914 0.057 0.000 2.709 155 V HA 0.667 4.787 4.120 -0.000 0.000 0.308 155 V C -0.424 175.682 176.094 0.020 0.000 1.062 155 V CA -0.443 61.901 62.300 0.074 0.000 0.901 155 V CB 1.918 33.816 31.823 0.125 0.000 1.003 155 V HN 0.886 nan 8.190 nan 0.000 0.425 156 M N 2.416 122.019 119.600 0.006 0.000 2.501 156 M HA 0.781 5.261 4.480 -0.000 0.000 0.293 156 M C 0.222 176.512 176.300 -0.017 0.000 1.192 156 M CA -0.201 55.088 55.300 -0.018 0.000 0.886 156 M CB 2.468 35.034 32.600 -0.057 0.000 1.710 156 M HN 1.031 nan 8.290 nan 0.000 0.457 157 G N 0.903 109.696 108.800 -0.012 0.000 2.785 157 G HA2 0.289 4.249 3.960 -0.000 0.000 0.685 157 G HA3 0.289 4.249 3.960 -0.000 0.000 0.685 157 G C 0.147 175.049 174.900 0.003 0.000 1.480 157 G CA -0.109 44.986 45.100 -0.008 0.000 0.915 157 G HN 1.661 nan 8.290 nan 0.000 0.576 158 G N -0.593 108.211 108.800 0.006 0.000 2.574 158 G HA2 0.259 4.219 3.960 -0.000 0.000 0.282 158 G HA3 0.259 4.219 3.960 -0.000 0.000 0.282 158 G C 0.815 175.721 174.900 0.010 0.000 1.257 158 G CA 1.463 46.568 45.100 0.009 0.000 0.956 158 G HN 2.885 nan 8.290 nan 0.000 0.560 159 T N -2.258 112.303 114.554 0.011 0.000 2.747 159 T HA 0.548 4.898 4.350 -0.000 0.000 0.301 159 T C 1.553 176.262 174.700 0.016 0.000 0.952 159 T CA 0.866 62.973 62.100 0.012 0.000 0.983 159 T CB 1.001 69.875 68.868 0.010 0.000 0.930 159 T HN 1.687 nan 8.240 nan 0.000 0.494 160 T N 0.986 115.552 114.554 0.020 0.000 2.937 160 T HA -0.013 4.337 4.350 -0.000 0.000 0.260 160 T C 1.490 176.211 174.700 0.035 0.000 1.051 160 T CA 0.457 62.574 62.100 0.029 0.000 1.141 160 T CB -0.304 68.582 68.868 0.030 0.000 0.879 160 T HN 0.507 nan 8.240 nan 0.000 0.459 161 E N 2.542 122.759 120.200 0.029 0.000 2.070 161 E HA -0.026 4.324 4.350 -0.000 0.000 0.197 161 E C -0.411 176.205 176.600 0.026 0.000 1.004 161 E CA 1.617 58.035 56.400 0.030 0.000 0.805 161 E CB -1.521 28.192 29.700 0.022 0.000 0.744 161 E HN 0.468 nan 8.360 nan 0.000 0.451 162 P HA -0.131 nan 4.420 nan 0.000 0.218 162 P C 1.017 178.317 177.300 -0.000 0.000 1.148 162 P CA 1.233 64.337 63.100 0.007 0.000 0.822 162 P CB 0.030 31.733 31.700 0.004 0.000 0.784 163 I N -1.376 119.198 120.570 0.006 0.000 2.494 163 I HA -0.056 4.114 4.170 -0.000 0.000 0.250 163 I C 2.350 178.459 176.117 -0.014 0.000 1.112 163 I CA 0.919 62.213 61.300 -0.009 0.000 1.438 163 I CB -0.935 37.068 38.000 0.004 0.000 1.111 163 I HN -0.138 nan 8.210 nan 0.000 0.431 164 A N 1.687 124.545 122.820 0.064 0.000 1.908 164 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 164 A C 2.045 179.688 177.584 0.098 0.000 1.181 164 A CA 2.076 54.219 52.037 0.178 0.000 0.627 164 A CB -0.699 18.417 19.000 0.193 0.000 0.818 164 A HN 0.404 nan 8.150 nan 0.000 0.445 165 N N 0.621 119.349 118.700 0.046 0.000 2.106 165 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 165 N C 1.894 177.389 175.510 -0.026 0.000 1.029 165 N CA 1.677 54.740 53.050 0.022 0.000 0.848 165 N CB -0.795 37.702 38.487 0.016 0.000 1.007 165 N HN 0.451 nan 8.380 nan 0.000 0.423 166 A N 1.321 124.112 122.820 -0.048 0.000 1.917 166 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 166 A C 2.344 179.849 177.584 -0.132 0.000 1.182 166 A CA 1.221 53.214 52.037 -0.073 0.000 0.633 166 A CB -0.828 18.131 19.000 -0.067 0.000 0.819 166 A HN 0.239 nan 8.150 nan 0.000 0.448 167 L N -1.355 119.714 121.223 -0.257 0.000 2.044 167 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 167 L C 2.547 179.223 176.870 -0.322 0.000 1.075 167 L CA 1.564 56.122 54.840 -0.471 0.000 0.747 167 L CB -0.515 40.824 42.059 -1.200 0.000 0.903 167 L HN 0.333 nan 8.230 nan 0.000 0.435 168 K N 0.312 120.603 120.400 -0.181 0.000 2.097 168 K HA -0.285 4.035 4.320 -0.000 0.000 0.214 168 K C 1.968 178.588 176.600 0.033 0.000 1.052 168 K CA 2.451 58.768 56.287 0.049 0.000 0.932 168 K CB -0.161 32.403 32.500 0.107 0.000 0.716 168 K HN 0.556 nan 8.250 nan 0.000 0.455 169 E N -0.253 119.942 120.200 -0.008 0.000 2.140 169 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 169 E C 1.504 178.095 176.600 -0.014 0.000 0.973 169 E CA 1.202 57.598 56.400 -0.006 0.000 0.829 169 E CB 0.037 29.730 29.700 -0.012 0.000 0.781 169 E HN 0.192 nan 8.360 nan 0.000 0.466 170 S N -0.380 115.302 115.700 -0.029 0.000 2.605 170 S HA 0.001 4.471 4.470 -0.000 0.000 0.217 170 S C 0.014 174.610 174.600 -0.007 0.000 0.958 170 S CA -0.716 57.465 58.200 -0.032 0.000 0.919 170 S CB -0.469 62.703 63.200 -0.046 0.000 0.780 170 S HN 0.375 nan 8.310 nan 0.000 0.507 171 Y N 2.830 123.051 120.300 -0.133 0.000 2.425 171 Y HA 0.592 5.142 4.550 -0.000 0.000 0.347 171 Y C -0.078 175.774 175.900 -0.081 0.000 0.976 171 Y CA -1.579 56.445 58.100 -0.126 0.000 1.190 171 Y CB 0.232 38.596 38.460 -0.159 0.000 1.136 171 Y HN 0.278 nan 8.280 nan 0.000 0.517 172 A N 6.626 129.097 122.820 -0.581 0.000 2.249 172 A HA 0.387 4.707 4.320 -0.000 0.000 0.314 172 A C -0.276 176.804 177.584 -0.840 0.000 1.290 172 A CA -0.801 50.892 52.037 -0.575 0.000 0.893 172 A CB -0.082 18.756 19.000 -0.271 0.000 1.165 172 A HN 0.857 nan 8.150 nan 0.000 0.530 173 E N 2.581 122.319 120.200 -0.771 0.000 2.398 173 E HA 0.207 4.557 4.350 -0.000 0.000 0.263 173 E C -0.299 176.218 176.600 -0.138 0.000 1.046 173 E CA -0.160 56.009 56.400 -0.385 0.000 0.908 173 E CB 0.099 29.790 29.700 -0.016 0.000 0.963 173 E HN 0.573 nan 8.360 nan 0.000 0.431 174 N N -0.125 118.573 118.700 -0.003 0.000 2.747 174 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 174 N C -0.936 174.596 175.510 0.037 0.000 1.107 174 N CA 1.035 54.107 53.050 0.038 0.000 0.707 174 N CB -1.709 36.787 38.487 0.015 0.000 1.054 174 N HN 0.721 nan 8.380 nan 0.000 0.555 175 A N -0.124 122.713 122.820 0.029 0.000 2.366 175 A HA 0.582 4.901 4.320 -0.000 0.000 0.249 175 A C 1.023 178.633 177.584 0.044 0.000 1.084 175 A CA 0.317 52.355 52.037 0.002 0.000 0.794 175 A CB 0.383 19.360 19.000 -0.039 0.000 1.034 175 A HN 0.633 nan 8.150 nan 0.000 0.491 176 S N 0.523 116.212 115.700 -0.019 0.000 2.584 176 S HA 0.150 4.620 4.470 -0.000 0.000 0.270 176 S C 1.106 175.579 174.600 -0.212 0.000 1.346 176 S CA 0.119 58.287 58.200 -0.053 0.000 1.018 176 S CB 0.363 63.531 63.200 -0.054 0.000 0.899 176 S HN 1.299 nan 8.310 nan 0.000 0.542 177 L N 2.650 123.645 121.223 -0.381 0.000 2.042 177 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 177 L C 2.746 179.400 176.870 -0.359 0.000 1.076 177 L CA 2.774 57.187 54.840 -0.711 0.000 0.749 177 L CB -1.685 40.007 42.059 -0.613 0.000 0.893 177 L HN 1.068 nan 8.230 nan 0.000 0.432 178 T N -1.291 113.139 114.554 -0.207 0.000 2.746 178 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 178 T C 1.590 176.225 174.700 -0.108 0.000 1.039 178 T CA 1.678 63.699 62.100 -0.130 0.000 1.142 178 T CB -0.377 68.439 68.868 -0.086 0.000 0.866 178 T HN 0.551 nan 8.240 nan 0.000 0.444 179 D N 1.261 121.599 120.400 -0.103 0.000 2.117 179 D HA -0.040 4.600 4.640 -0.000 0.000 0.197 179 D C 2.413 178.672 176.300 -0.070 0.000 0.987 179 D CA 1.318 55.272 54.000 -0.076 0.000 0.829 179 D CB -0.471 40.289 40.800 -0.066 0.000 0.961 179 D HN 0.576 nan 8.370 nan 0.000 0.460 180 A N 1.181 123.950 122.820 -0.086 0.000 1.972 180 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 180 A C 2.186 179.744 177.584 -0.044 0.000 1.169 180 A CA 0.780 52.794 52.037 -0.038 0.000 0.635 180 A CB -0.588 18.400 19.000 -0.020 0.000 0.810 180 A HN 0.186 nan 8.150 nan 0.000 0.446 181 L N -0.027 121.145 121.223 -0.084 0.000 2.046 181 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 181 L C 2.443 179.289 176.870 -0.041 0.000 1.077 181 L CA 1.841 56.644 54.840 -0.061 0.000 0.747 181 L CB -0.554 41.458 42.059 -0.077 0.000 0.896 181 L HN 0.343 nan 8.230 nan 0.000 0.432 182 R N -0.346 120.127 120.500 -0.044 0.000 2.062 182 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 182 R C 2.288 178.569 176.300 -0.032 0.000 1.136 182 R CA 1.915 57.994 56.100 -0.035 0.000 0.948 182 R CB -0.700 29.578 30.300 -0.037 0.000 0.845 182 R HN 0.397 nan 8.270 nan 0.000 0.430 183 I N 1.139 121.690 120.570 -0.032 0.000 2.185 183 I HA -0.336 3.834 4.170 -0.000 0.000 0.246 183 I C 2.700 178.793 176.117 -0.041 0.000 1.088 183 I CA 1.574 62.855 61.300 -0.032 0.000 1.347 183 I CB -0.591 37.402 38.000 -0.010 0.000 1.041 183 I HN 0.216 nan 8.210 nan 0.000 0.415 184 A N 0.559 123.361 122.820 -0.031 0.000 1.855 184 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 184 A C 2.433 180.001 177.584 -0.027 0.000 1.191 184 A CA 1.664 53.682 52.037 -0.033 0.000 0.613 184 A CB -1.021 17.973 19.000 -0.011 0.000 0.829 184 A HN 0.212 nan 8.150 nan 0.000 0.442 185 V N 0.129 120.031 119.914 -0.019 0.000 2.469 185 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 185 V C 2.999 179.081 176.094 -0.019 0.000 1.064 185 V CA 1.914 64.205 62.300 -0.014 0.000 1.066 185 V CB -1.304 30.512 31.823 -0.012 0.000 0.667 185 V HN 0.633 nan 8.190 nan 0.000 0.461 186 A N 0.257 123.061 122.820 -0.027 0.000 1.845 186 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 186 A C 2.464 180.027 177.584 -0.035 0.000 1.195 186 A CA 2.110 54.129 52.037 -0.030 0.000 0.616 186 A CB -1.038 17.942 19.000 -0.034 0.000 0.832 186 A HN 0.585 nan 8.150 nan 0.000 0.443 187 A N -0.670 122.119 122.820 -0.050 0.000 2.024 187 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 187 A C 2.138 179.698 177.584 -0.039 0.000 1.164 187 A CA 1.519 53.518 52.037 -0.063 0.000 0.643 187 A CB -0.571 18.362 19.000 -0.112 0.000 0.806 187 A HN 0.496 nan 8.150 nan 0.000 0.451 188 L N -1.144 120.063 121.223 -0.027 0.000 2.156 188 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 188 L C 2.778 179.642 176.870 -0.009 0.000 1.095 188 L CA 0.816 55.649 54.840 -0.012 0.000 0.770 188 L CB -0.423 41.634 42.059 -0.003 0.000 0.914 188 L HN 0.433 nan 8.230 nan 0.000 0.439 189 R N 0.411 120.903 120.500 -0.012 0.000 2.096 189 R HA -0.128 4.212 4.340 -0.000 0.000 0.240 189 R C 1.371 177.666 176.300 -0.008 0.000 1.139 189 R CA 0.929 57.023 56.100 -0.009 0.000 0.952 189 R CB -0.739 29.554 30.300 -0.012 0.000 0.854 189 R HN 0.311 nan 8.270 nan 0.000 0.436 206 A N 0.362 123.187 122.820 0.008 0.000 2.470 206 A HA 0.624 4.944 4.320 -0.000 0.000 0.251 206 A C 1.431 179.022 177.584 0.012 0.000 1.245 206 A CA 0.923 52.966 52.037 0.010 0.000 0.932 206 A CB 0.138 19.143 19.000 0.007 0.000 1.037 206 A HN 0.610 nan 8.150 nan 0.000 0.522 207 S N 0.186 115.893 115.700 0.012 0.000 2.583 207 S HA 0.437 4.907 4.470 -0.000 0.000 0.239 207 S C -0.050 174.562 174.600 0.020 0.000 0.966 207 S CA -0.062 58.147 58.200 0.014 0.000 0.973 207 S CB -0.322 62.885 63.200 0.011 0.000 0.794 207 S HN 0.435 nan 8.310 nan 0.000 0.463 208 L N 1.466 122.703 121.223 0.024 0.000 2.362 208 L HA 0.530 4.870 4.340 -0.000 0.000 0.271 208 L C -0.265 176.631 176.870 0.043 0.000 1.002 208 L CA -0.441 54.418 54.840 0.032 0.000 0.818 208 L CB 2.326 44.401 42.059 0.026 0.000 1.298 208 L HN 0.096 nan 8.230 nan 0.000 0.420 209 E N 2.275 122.510 120.200 0.058 0.000 2.129 209 E HA 0.545 4.895 4.350 -0.000 0.000 0.268 209 E C -1.667 174.987 176.600 0.090 0.000 0.900 209 E CA -0.509 55.937 56.400 0.077 0.000 0.755 209 E CB 1.931 31.687 29.700 0.094 0.000 1.117 209 E HN 0.275 nan 8.360 nan 0.000 0.410 210 V N 2.589 122.551 119.914 0.080 0.000 2.735 210 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 210 V C -0.494 175.641 176.094 0.068 0.000 1.061 210 V CA -0.553 61.797 62.300 0.084 0.000 0.913 210 V CB 1.593 33.444 31.823 0.047 0.000 1.005 210 V HN 0.807 nan 8.190 nan 0.000 0.428 211 A N 3.283 126.163 122.820 0.100 0.000 2.609 211 A HA 0.974 5.294 4.320 -0.000 0.000 0.291 211 A C -1.065 176.557 177.584 0.063 0.000 1.096 211 A CA -0.425 51.594 52.037 -0.029 0.000 0.684 211 A CB 2.162 21.091 19.000 -0.119 0.000 1.282 211 A HN 1.623 nan 8.150 nan 0.000 0.412 212 V N -1.635 118.222 119.914 -0.095 0.000 3.001 212 V HA 0.876 4.996 4.120 -0.000 0.000 0.314 212 V C -0.975 175.160 176.094 0.070 0.000 1.099 212 V CA -0.748 61.596 62.300 0.073 0.000 0.989 212 V CB 1.776 33.654 31.823 0.092 0.000 1.040 212 V HN 1.078 nan 8.190 nan 0.000 0.434 213 L N 2.408 123.745 121.223 0.190 0.000 2.556 213 L HA 0.574 4.914 4.340 -0.000 0.000 0.243 213 L C -0.259 176.672 176.870 0.103 0.000 1.331 213 L CA 0.081 55.052 54.840 0.218 0.000 0.927 213 L CB 0.093 42.338 42.059 0.309 0.000 1.219 213 L HN 0.932 nan 8.230 nan 0.000 0.490 214 D N 1.552 122.012 120.400 0.100 0.000 2.458 214 D HA 0.221 4.861 4.640 -0.000 0.000 0.243 214 D C 0.927 177.263 176.300 0.060 0.000 1.146 214 D CA 0.713 54.761 54.000 0.080 0.000 0.877 214 D CB 1.760 42.623 40.800 0.105 0.000 1.176 214 D HN 0.506 nan 8.370 nan 0.000 0.461 215 A N 3.710 126.540 122.820 0.016 0.000 2.308 215 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 215 A C 1.503 179.134 177.584 0.077 0.000 1.216 215 A CA -0.018 52.034 52.037 0.025 0.000 0.864 215 A CB -0.277 18.699 19.000 -0.040 0.000 0.902 215 A HN 0.664 nan 8.150 nan 0.000 0.499 216 N N -0.638 118.128 118.700 0.110 0.000 2.236 216 N HA 0.073 4.813 4.740 -0.000 0.000 0.196 216 N C 0.273 175.952 175.510 0.281 0.000 1.114 216 N CA -0.148 53.005 53.050 0.172 0.000 0.859 216 N CB 0.242 38.800 38.487 0.120 0.000 0.982 216 N HN 0.135 nan 8.380 nan 0.000 0.493 217 R N 0.695 121.319 120.500 0.207 0.000 2.441 217 R HA 0.163 4.503 4.340 -0.000 0.000 0.284 217 R C -1.697 174.681 176.300 0.131 0.000 1.070 217 R CA -1.500 54.683 56.100 0.138 0.000 1.047 217 R CB 0.604 30.960 30.300 0.093 0.000 1.016 217 R HN 0.108 nan 8.270 nan 0.000 0.477 218 P HA -0.051 nan 4.420 nan 0.000 0.215 218 P C 0.890 178.160 177.300 -0.050 0.000 1.157 218 P CA 1.270 64.191 63.100 -0.298 0.000 0.863 218 P CB 0.404 31.863 31.700 -0.402 0.000 0.787 219 R N -1.895 118.597 120.500 -0.013 0.000 2.342 219 R HA 0.223 4.563 4.340 -0.000 0.000 0.179 219 R C 0.478 176.801 176.300 0.037 0.000 0.989 219 R CA -0.062 56.053 56.100 0.026 0.000 1.125 219 R CB 0.674 30.973 30.300 -0.002 0.000 1.211 219 R HN -0.109 nan 8.270 nan 0.000 0.568 220 R N 1.248 121.767 120.500 0.031 0.000 2.296 220 R HA 0.266 4.606 4.340 -0.000 0.000 0.327 220 R C 0.336 176.697 176.300 0.101 0.000 1.137 220 R CA 0.106 56.241 56.100 0.058 0.000 1.020 220 R CB 1.579 31.909 30.300 0.050 0.000 1.110 220 R HN 0.322 nan 8.270 nan 0.000 0.499 221 A N 4.191 127.087 122.820 0.126 0.000 1.969 221 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 221 A C 0.728 178.428 177.584 0.192 0.000 1.169 221 A CA 0.639 52.764 52.037 0.146 0.000 0.635 221 A CB -0.096 18.987 19.000 0.137 0.000 0.810 221 A HN 0.624 nan 8.150 nan 0.000 0.445 222 F N 1.013 121.018 119.950 0.092 0.000 2.467 222 F HA 0.470 4.997 4.527 -0.000 0.000 0.362 222 F C 0.591 176.448 175.800 0.096 0.000 1.090 222 F CA -0.209 57.860 58.000 0.114 0.000 1.202 222 F CB 0.382 39.444 39.000 0.103 0.000 1.113 222 F HN 0.137 nan 8.300 nan 0.000 0.541 223 R N 6.964 127.155 120.500 -0.515 0.000 2.548 223 R HA 0.380 4.720 4.340 -0.000 0.000 0.280 223 R C -1.042 174.984 176.300 -0.457 0.000 1.061 223 R CA -0.745 55.170 56.100 -0.308 0.000 0.915 223 R CB 1.554 31.797 30.300 -0.095 0.000 1.210 223 R HN 0.838 nan 8.270 nan 0.000 0.442 224 R N 3.125 123.461 120.500 -0.273 0.000 2.549 224 R HA 0.567 4.907 4.340 -0.000 0.000 0.259 224 R C -0.025 176.233 176.300 -0.071 0.000 1.095 224 R CA -0.693 55.307 56.100 -0.168 0.000 1.148 224 R CB 0.759 31.040 30.300 -0.031 0.000 1.181 224 R HN 0.429 nan 8.270 nan 0.000 0.571 225 I N 0.636 121.188 120.570 -0.031 0.000 2.531 225 I HA 0.137 4.307 4.170 -0.000 0.000 0.283 225 I C 0.055 176.174 176.117 0.004 0.000 1.083 225 I CA -0.170 61.122 61.300 -0.013 0.000 1.071 225 I CB 2.266 40.257 38.000 -0.015 0.000 1.210 225 I HN 0.671 nan 8.210 nan 0.000 0.450 226 T N 2.515 117.074 114.554 0.008 0.000 3.045 226 T HA 0.249 4.599 4.350 -0.000 0.000 0.239 226 T C 1.028 175.737 174.700 0.014 0.000 1.008 226 T CA 0.742 62.852 62.100 0.016 0.000 1.143 226 T CB 0.648 69.528 68.868 0.020 0.000 0.894 226 T HN 0.726 nan 8.240 nan 0.000 0.451 227 G N 0.861 109.667 108.800 0.009 0.000 3.190 227 G HA2 0.269 4.229 3.960 -0.000 0.000 0.191 227 G HA3 0.269 4.229 3.960 -0.000 0.000 0.191 227 G C 1.144 176.047 174.900 0.004 0.000 1.523 227 G CA 0.407 45.511 45.100 0.008 0.000 0.842 227 G HN 0.238 nan 8.290 nan 0.000 0.782 228 S N 1.318 117.020 115.700 0.003 0.000 2.440 228 S HA -0.030 4.439 4.470 -0.000 0.000 0.238 228 S C 2.438 177.037 174.600 -0.002 0.000 1.010 228 S CA 1.591 59.791 58.200 0.001 0.000 0.972 228 S CB -0.375 62.825 63.200 0.001 0.000 0.774 228 S HN 0.799 nan 8.310 nan 0.000 0.501 229 A N 1.969 124.788 122.820 -0.001 0.000 1.873 229 A HA 0.052 4.371 4.320 -0.000 0.000 0.215 229 A C 2.133 179.711 177.584 -0.009 0.000 1.186 229 A CA 1.356 53.389 52.037 -0.005 0.000 0.616 229 A CB -0.757 18.241 19.000 -0.004 0.000 0.823 229 A HN 0.429 nan 8.150 nan 0.000 0.442 230 L N -0.270 120.949 121.223 -0.007 0.000 2.083 230 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 230 L C 1.345 178.209 176.870 -0.010 0.000 1.083 230 L CA 1.695 56.530 54.840 -0.009 0.000 0.752 230 L CB -0.868 41.190 42.059 -0.002 0.000 0.899 230 L HN 0.485 nan 8.230 nan 0.000 0.433 231 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 231 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 231 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 231 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 231 Q HN 0.000 nan 8.270 nan 0.000 0.481