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 2ew8_1_C DATA FIRST_RESID 3 DATA SEQUENCE QRLKDKLAVI TGGANGIGRA IAERFAVEGA DIAIADLVPA PEAEAAIRNL DATA SEQUENCE GRRVLTVKCD VSQPGDVEAF GKQVISTFGR CDILVNNAGI YPLIPFDELT DATA SEQUENCE FEQWKKTFEI NVDSGFLMAK AFVPGMKRNG WGRIINLTST TYWLKIEAYT DATA SEQUENCE HYISTKAANI GFTRALASDL GKDGITVNAI APSLVXXXXX XXXXXXXXXX DATA SEQUENCE XXXXMLQAIP RLQVPLDLTG AAAFLASDDA SFITGQTLAV DGGMVRH 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.981 176.000 -0.031 0.000 1.003 3 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 3 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 4 R N 0.642 121.125 120.500 -0.029 0.000 2.235 4 R HA 0.059 4.399 4.340 0.000 0.000 0.213 4 R C 1.077 177.323 176.300 -0.090 0.000 1.059 4 R CA 0.914 56.987 56.100 -0.045 0.000 0.997 4 R CB 0.276 30.565 30.300 -0.018 0.000 0.884 4 R HN 0.382 nan 8.270 nan 0.000 0.462 5 L N 1.050 122.212 121.223 -0.102 0.000 3.017 5 L HA 0.214 4.554 4.340 0.000 0.000 0.255 5 L C 0.340 177.135 176.870 -0.126 0.000 1.247 5 L CA -0.320 54.434 54.840 -0.144 0.000 1.038 5 L CB 0.052 41.999 42.059 -0.186 0.000 1.380 5 L HN 0.008 nan 8.230 nan 0.000 0.548 6 K N 1.577 121.912 120.400 -0.109 0.000 2.485 6 K HA -0.080 4.240 4.320 0.000 0.000 0.277 6 K C 0.003 176.533 176.600 -0.117 0.000 0.990 6 K CA 0.390 56.623 56.287 -0.090 0.000 0.994 6 K CB 0.429 32.883 32.500 -0.076 0.000 0.906 6 K HN 0.202 nan 8.250 nan 0.000 0.488 7 D N 1.441 121.791 120.400 -0.083 0.000 2.837 7 D HA -0.166 4.475 4.640 0.000 0.000 0.230 7 D C -0.736 175.500 176.300 -0.107 0.000 1.152 7 D CA 1.193 55.145 54.000 -0.080 0.000 0.736 7 D CB -0.292 40.454 40.800 -0.090 0.000 1.084 7 D HN 0.461 nan 8.370 nan 0.000 0.429 8 K N 0.441 120.775 120.400 -0.110 0.000 2.259 8 K HA 0.505 4.825 4.320 0.000 0.000 0.249 8 K C -0.115 176.430 176.600 -0.090 0.000 0.942 8 K CA -0.823 55.396 56.287 -0.114 0.000 0.816 8 K CB 2.559 34.973 32.500 -0.144 0.000 1.155 8 K HN 0.031 nan 8.250 nan 0.000 0.428 9 L N 2.167 123.333 121.223 -0.096 0.000 2.298 9 L HA 0.521 4.861 4.340 0.000 0.000 0.284 9 L C -0.966 175.804 176.870 -0.166 0.000 1.013 9 L CA -0.297 54.426 54.840 -0.196 0.000 0.824 9 L CB 0.975 42.886 42.059 -0.246 0.000 1.221 9 L HN 0.710 nan 8.230 nan 0.000 0.418 10 A N 5.456 128.192 122.820 -0.139 0.000 2.317 10 A HA 0.704 5.024 4.320 0.000 0.000 0.327 10 A C -0.893 176.634 177.584 -0.096 0.000 1.178 10 A CA -0.489 51.527 52.037 -0.034 0.000 0.817 10 A CB 1.533 20.655 19.000 0.203 0.000 1.189 10 A HN 0.497 nan 8.150 nan 0.000 0.489 11 V N 3.062 122.913 119.914 -0.105 0.000 2.435 11 V HA 0.470 4.590 4.120 0.000 0.000 0.290 11 V C -0.837 175.255 176.094 -0.004 0.000 1.030 11 V CA -0.177 62.075 62.300 -0.079 0.000 0.881 11 V CB 1.262 32.963 31.823 -0.203 0.000 0.983 11 V HN 0.698 nan 8.190 nan 0.000 0.445 12 I N 3.930 124.503 120.570 0.005 0.000 2.468 12 I HA 0.366 4.536 4.170 0.000 0.000 0.285 12 I C 0.392 176.486 176.117 -0.039 0.000 1.039 12 I CA -0.139 61.144 61.300 -0.028 0.000 1.074 12 I CB 2.242 40.194 38.000 -0.079 0.000 1.228 12 I HN 0.717 nan 8.210 nan 0.000 0.436 13 T N 1.683 116.212 114.554 -0.043 0.000 2.897 13 T HA 0.547 4.897 4.350 0.000 0.000 0.294 13 T C 1.028 175.690 174.700 -0.064 0.000 1.004 13 T CA -0.046 62.006 62.100 -0.081 0.000 1.106 13 T CB 1.320 70.149 68.868 -0.066 0.000 0.949 13 T HN 1.247 nan 8.240 nan 0.000 0.520 14 G N 1.500 110.256 108.800 -0.072 0.000 2.249 14 G HA2 -0.145 3.815 3.960 0.000 0.000 0.273 14 G HA3 -0.145 3.815 3.960 0.000 0.000 0.273 14 G C 0.762 175.637 174.900 -0.040 0.000 1.036 14 G CA 0.013 45.086 45.100 -0.045 0.000 0.824 14 G HN 1.465 nan 8.290 nan 0.000 0.504 15 G N -0.929 107.842 108.800 -0.049 0.000 3.141 15 G HA2 0.488 4.448 3.960 0.000 0.000 0.218 15 G HA3 0.488 4.448 3.960 0.000 0.000 0.218 15 G C 1.471 176.352 174.900 -0.033 0.000 1.170 15 G CA 1.360 46.432 45.100 -0.048 0.000 0.769 15 G HN 1.316 nan 8.290 nan 0.000 0.546 16 A N 0.301 123.107 122.820 -0.024 0.000 2.014 16 A HA 0.188 4.508 4.320 0.000 0.000 0.218 16 A C 1.218 178.795 177.584 -0.011 0.000 1.163 16 A CA 0.620 52.650 52.037 -0.013 0.000 0.652 16 A CB 0.037 19.031 19.000 -0.010 0.000 0.808 16 A HN 0.363 nan 8.150 nan 0.000 0.449 17 N N -3.355 115.338 118.700 -0.012 0.000 3.204 17 N HA 0.438 5.178 4.740 0.000 0.000 0.285 17 N C 0.633 176.137 175.510 -0.010 0.000 1.536 17 N CA 0.111 53.157 53.050 -0.007 0.000 0.832 17 N CB 0.298 38.786 38.487 0.002 0.000 1.645 17 N HN 0.444 nan 8.380 nan 0.000 0.586 18 G N 0.920 109.717 108.800 -0.004 0.000 2.602 18 G HA2 -0.330 3.630 3.960 0.000 0.000 0.306 18 G HA3 -0.330 3.630 3.960 0.000 0.000 0.306 18 G C 1.054 175.939 174.900 -0.025 0.000 1.301 18 G CA 0.751 45.847 45.100 -0.007 0.000 0.974 18 G HN 0.570 nan 8.290 nan 0.000 0.547 19 I N 1.631 122.183 120.570 -0.030 0.000 2.208 19 I HA -0.152 4.018 4.170 0.000 0.000 0.245 19 I C 3.126 179.201 176.117 -0.071 0.000 1.097 19 I CA 1.899 63.171 61.300 -0.047 0.000 1.363 19 I CB -0.894 37.079 38.000 -0.045 0.000 1.051 19 I HN 0.660 nan 8.210 nan 0.000 0.413 20 G N 0.788 109.551 108.800 -0.061 0.000 2.491 20 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 20 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 20 G C 1.760 176.600 174.900 -0.101 0.000 1.180 20 G CA 1.053 46.105 45.100 -0.081 0.000 0.774 20 G HN 0.323 nan 8.290 nan 0.000 0.562 21 R N 0.655 121.114 120.500 -0.069 0.000 2.081 21 R HA 0.044 4.384 4.340 0.000 0.000 0.235 21 R C 2.850 179.101 176.300 -0.082 0.000 1.131 21 R CA 1.530 57.591 56.100 -0.064 0.000 0.960 21 R CB -0.457 29.822 30.300 -0.036 0.000 0.856 21 R HN 0.285 nan 8.270 nan 0.000 0.436 22 A N 1.188 123.961 122.820 -0.078 0.000 1.908 22 A HA -0.154 4.166 4.320 0.000 0.000 0.218 22 A C 2.161 179.666 177.584 -0.133 0.000 1.181 22 A CA 1.541 53.532 52.037 -0.076 0.000 0.627 22 A CB -0.496 18.470 19.000 -0.056 0.000 0.818 22 A HN 0.395 nan 8.150 nan 0.000 0.445 23 I N -0.528 119.911 120.570 -0.219 0.000 2.252 23 I HA -0.234 3.936 4.170 0.000 0.000 0.245 23 I C 2.977 178.734 176.117 -0.601 0.000 1.102 23 I CA 0.863 61.889 61.300 -0.457 0.000 1.385 23 I CB -0.385 37.301 38.000 -0.522 0.000 1.064 23 I HN 0.369 nan 8.210 nan 0.000 0.414 24 A N 0.802 123.411 122.820 -0.353 0.000 1.883 24 A HA -0.245 4.075 4.320 0.000 0.000 0.217 24 A C 2.215 179.746 177.584 -0.088 0.000 1.186 24 A CA 1.856 53.766 52.037 -0.212 0.000 0.624 24 A CB -0.630 18.303 19.000 -0.111 0.000 0.822 24 A HN 0.445 nan 8.150 nan 0.000 0.444 25 E N -1.111 119.050 120.200 -0.065 0.000 2.072 25 E HA -0.217 4.133 4.350 0.000 0.000 0.191 25 E C 2.298 178.919 176.600 0.036 0.000 0.985 25 E CA 1.198 57.595 56.400 -0.005 0.000 0.801 25 E CB -0.167 29.528 29.700 -0.008 0.000 0.750 25 E HN 0.459 nan 8.360 nan 0.000 0.452 26 R N 0.811 121.325 120.500 0.023 0.000 2.091 26 R HA -0.156 4.184 4.340 0.000 0.000 0.238 26 R C 1.903 178.371 176.300 0.280 0.000 1.136 26 R CA 1.439 57.610 56.100 0.117 0.000 0.959 26 R CB -0.623 29.742 30.300 0.109 0.000 0.856 26 R HN 0.101 nan 8.270 nan 0.000 0.437 27 F N 0.346 120.301 119.950 0.008 0.000 2.186 27 F HA 0.095 4.622 4.527 0.000 0.000 0.299 27 F C 2.361 178.158 175.800 -0.005 0.000 1.090 27 F CA 0.727 58.730 58.000 0.004 0.000 1.307 27 F CB -1.354 37.642 39.000 -0.006 0.000 1.019 27 F HN 0.213 nan 8.300 nan 0.000 0.489 28 A N -0.045 122.888 122.820 0.188 0.000 1.902 28 A HA -0.124 4.196 4.320 0.000 0.000 0.217 28 A C 2.457 180.086 177.584 0.074 0.000 1.181 28 A CA 1.804 53.898 52.037 0.096 0.000 0.623 28 A CB -1.221 17.817 19.000 0.063 0.000 0.818 28 A HN 0.156 nan 8.150 nan 0.000 0.443 29 V N 0.620 120.583 119.914 0.081 0.000 2.469 29 V HA -0.216 3.904 4.120 0.000 0.000 0.251 29 V C 1.955 178.081 176.094 0.053 0.000 1.064 29 V CA 2.013 64.349 62.300 0.060 0.000 1.066 29 V CB -0.712 31.149 31.823 0.062 0.000 0.667 29 V HN 0.589 nan 8.190 nan 0.000 0.461 30 E N -0.392 119.849 120.200 0.068 0.000 2.476 30 E HA 0.190 4.540 4.350 0.000 0.000 0.191 30 E C 1.593 178.194 176.600 0.001 0.000 1.064 30 E CA 0.684 57.104 56.400 0.033 0.000 0.866 30 E CB 0.273 29.990 29.700 0.028 0.000 0.952 30 E HN 0.673 nan 8.360 nan 0.000 0.492 31 G N 1.105 109.912 108.800 0.012 0.000 2.159 31 G HA2 -0.238 3.722 3.960 0.000 0.000 0.227 31 G HA3 -0.238 3.722 3.960 0.000 0.000 0.227 31 G C 0.267 175.158 174.900 -0.015 0.000 0.986 31 G CA -0.006 45.090 45.100 -0.006 0.000 0.651 31 G HN 0.437 nan 8.290 nan 0.000 0.523 32 A N 0.040 122.859 122.820 -0.000 0.000 2.306 32 A HA 0.681 5.001 4.320 0.000 0.000 0.314 32 A C -0.061 177.520 177.584 -0.004 0.000 1.164 32 A CA -0.306 51.723 52.037 -0.013 0.000 0.822 32 A CB 0.788 19.783 19.000 -0.008 0.000 1.130 32 A HN 0.150 nan 8.150 nan 0.000 0.496 33 D N 0.652 121.023 120.400 -0.048 0.000 2.329 33 D HA 0.473 5.113 4.640 0.000 0.000 0.246 33 D C -0.081 176.108 176.300 -0.185 0.000 1.111 33 D CA 0.308 54.262 54.000 -0.077 0.000 0.941 33 D CB 0.926 41.690 40.800 -0.061 0.000 1.169 33 D HN 0.233 nan 8.370 nan 0.000 0.441 34 I N 0.356 120.815 120.570 -0.185 0.000 2.569 34 I HA 0.548 4.718 4.170 0.000 0.000 0.296 34 I C -0.338 175.647 176.117 -0.219 0.000 1.028 34 I CA -1.040 60.157 61.300 -0.172 0.000 1.082 34 I CB 1.293 39.271 38.000 -0.036 0.000 1.264 34 I HN 0.287 nan 8.210 nan 0.000 0.429 35 A N 7.128 129.849 122.820 -0.166 0.000 2.357 35 A HA 0.802 5.122 4.320 0.000 0.000 0.295 35 A C -0.836 176.843 177.584 0.158 0.000 1.121 35 A CA -0.395 51.644 52.037 0.002 0.000 0.742 35 A CB 0.890 19.827 19.000 -0.106 0.000 1.181 35 A HN 0.598 nan 8.150 nan 0.000 0.454 36 I N 1.976 122.662 120.570 0.194 0.000 2.441 36 I HA 0.618 4.788 4.170 0.000 0.000 0.295 36 I C 0.446 176.600 176.117 0.061 0.000 0.994 36 I CA -0.488 60.877 61.300 0.107 0.000 1.144 36 I CB 2.133 40.161 38.000 0.047 0.000 1.314 36 I HN 0.705 nan 8.210 nan 0.000 0.445 37 A N 5.122 127.829 122.820 -0.188 0.000 2.330 37 A HA 0.750 5.070 4.320 0.000 0.000 0.313 37 A C -1.049 176.393 177.584 -0.236 0.000 1.124 37 A CA -0.307 51.448 52.037 -0.471 0.000 0.774 37 A CB 1.152 19.480 19.000 -1.120 0.000 1.198 37 A HN 0.709 nan 8.150 nan 0.000 0.465 38 D N 1.300 121.607 120.400 -0.155 0.000 2.671 38 D HA 0.269 4.909 4.640 0.000 0.000 0.273 38 D C 0.581 176.845 176.300 -0.061 0.000 1.264 38 D CA -0.533 53.412 54.000 -0.091 0.000 0.788 38 D CB 1.302 42.069 40.800 -0.054 0.000 1.324 38 D HN 0.272 nan 8.370 nan 0.000 0.424 39 L N 0.337 121.534 121.223 -0.044 0.000 2.095 39 L HA 0.040 4.380 4.340 0.000 0.000 0.204 39 L C 1.242 178.102 176.870 -0.016 0.000 1.080 39 L CA 0.827 55.650 54.840 -0.028 0.000 0.759 39 L CB -0.169 41.874 42.059 -0.026 0.000 0.914 39 L HN 0.299 nan 8.230 nan 0.000 0.439 40 V N -3.389 116.516 119.914 -0.015 0.000 2.837 40 V HA 0.480 4.600 4.120 0.000 0.000 0.310 40 V C -2.391 173.702 176.094 -0.000 0.000 1.059 40 V CA -2.284 60.012 62.300 -0.006 0.000 1.004 40 V CB 0.547 32.366 31.823 -0.006 0.000 1.045 40 V HN -0.092 nan 8.190 nan 0.000 0.465 41 P HA 0.412 nan 4.420 nan 0.000 0.269 41 P C -0.531 176.777 177.300 0.012 0.000 1.215 41 P CA 0.012 63.121 63.100 0.014 0.000 0.780 41 P CB 0.742 32.451 31.700 0.015 0.000 0.898 42 A N 3.322 126.153 122.820 0.019 0.000 3.248 42 A HA 0.327 4.647 4.320 0.000 0.000 0.315 42 A C -1.519 176.078 177.584 0.021 0.000 0.974 42 A CA -0.965 51.082 52.037 0.016 0.000 0.939 42 A CB 0.016 19.026 19.000 0.016 0.000 1.061 42 A HN 0.368 nan 8.150 nan 0.000 0.481 43 P HA -0.160 nan 4.420 nan 0.000 0.216 43 P C 0.797 178.107 177.300 0.017 0.000 1.153 43 P CA 1.350 64.461 63.100 0.019 0.000 0.848 43 P CB 0.467 32.177 31.700 0.016 0.000 0.787 44 E N 0.978 121.186 120.200 0.013 0.000 2.031 44 E HA -0.121 4.230 4.350 0.000 0.000 0.193 44 E C 2.422 179.029 176.600 0.011 0.000 0.994 44 E CA 1.741 58.147 56.400 0.011 0.000 0.800 44 E CB -1.477 28.227 29.700 0.007 0.000 0.752 44 E HN 0.191 nan 8.360 nan 0.000 0.447 45 A N 0.946 123.772 122.820 0.010 0.000 1.908 45 A HA -0.305 4.015 4.320 0.000 0.000 0.218 45 A C 2.143 179.738 177.584 0.018 0.000 1.181 45 A CA 1.932 53.974 52.037 0.009 0.000 0.627 45 A CB -0.609 18.393 19.000 0.003 0.000 0.818 45 A HN 0.261 nan 8.150 nan 0.000 0.445 46 E N -0.629 119.587 120.200 0.025 0.000 2.051 46 E HA -0.134 4.216 4.350 0.000 0.000 0.192 46 E C 2.303 178.922 176.600 0.032 0.000 0.991 46 E CA 1.006 57.427 56.400 0.035 0.000 0.799 46 E CB -0.230 29.494 29.700 0.040 0.000 0.748 46 E HN 0.611 nan 8.360 nan 0.000 0.449 47 A N 0.961 123.796 122.820 0.025 0.000 1.898 47 A HA -0.083 4.237 4.320 0.000 0.000 0.216 47 A C 2.314 179.911 177.584 0.021 0.000 1.181 47 A CA 1.627 53.678 52.037 0.022 0.000 0.620 47 A CB -0.567 18.444 19.000 0.018 0.000 0.819 47 A HN 0.341 nan 8.150 nan 0.000 0.442 48 A N -0.075 122.757 122.820 0.019 0.000 1.898 48 A HA -0.048 4.272 4.320 0.000 0.000 0.216 48 A C 2.113 179.710 177.584 0.022 0.000 1.181 48 A CA 1.481 53.528 52.037 0.017 0.000 0.620 48 A CB -0.563 18.445 19.000 0.013 0.000 0.819 48 A HN 0.491 nan 8.150 nan 0.000 0.442 49 I N -1.186 119.399 120.570 0.025 0.000 2.252 49 I HA -0.222 3.948 4.170 0.000 0.000 0.245 49 I C 2.771 178.910 176.117 0.035 0.000 1.102 49 I CA 1.192 62.511 61.300 0.031 0.000 1.385 49 I CB -0.317 37.703 38.000 0.034 0.000 1.064 49 I HN 0.264 nan 8.210 nan 0.000 0.414 50 R N 0.592 121.113 120.500 0.036 0.000 2.115 50 R HA -0.148 4.192 4.340 0.000 0.000 0.230 50 R C 2.100 178.417 176.300 0.029 0.000 1.111 50 R CA 1.127 57.249 56.100 0.037 0.000 0.976 50 R CB -0.474 29.848 30.300 0.036 0.000 0.870 50 R HN 0.440 nan 8.270 nan 0.000 0.445 51 N N 1.144 119.859 118.700 0.025 0.000 2.443 51 N HA -0.133 4.607 4.740 0.000 0.000 0.184 51 N C 1.217 176.739 175.510 0.021 0.000 1.037 51 N CA 0.761 53.823 53.050 0.021 0.000 0.896 51 N CB 0.169 38.666 38.487 0.018 0.000 0.959 51 N HN 0.253 nan 8.380 nan 0.000 0.442 52 L N -0.419 120.819 121.223 0.024 0.000 2.592 52 L HA 0.191 4.531 4.340 0.000 0.000 0.227 52 L C 1.296 178.181 176.870 0.025 0.000 1.127 52 L CA 0.429 55.284 54.840 0.025 0.000 0.884 52 L CB -0.029 42.047 42.059 0.029 0.000 1.065 52 L HN 0.243 nan 8.230 nan 0.000 0.457 53 G N 0.368 109.184 108.800 0.026 0.000 2.143 53 G HA2 -0.259 3.701 3.960 0.000 0.000 0.249 53 G HA3 -0.259 3.701 3.960 0.000 0.000 0.249 53 G C 0.156 175.076 174.900 0.034 0.000 0.981 53 G CA -0.120 44.996 45.100 0.027 0.000 0.665 53 G HN 0.228 nan 8.290 nan 0.000 0.528 54 R N -0.047 120.477 120.500 0.040 0.000 2.573 54 R HA 0.771 5.111 4.340 0.000 0.000 0.272 54 R C 0.900 177.244 176.300 0.074 0.000 1.009 54 R CA -0.691 55.440 56.100 0.051 0.000 1.059 54 R CB 0.490 30.817 30.300 0.045 0.000 1.112 54 R HN 0.372 nan 8.270 nan 0.000 0.517 55 R N 0.176 120.742 120.500 0.110 0.000 2.459 55 R HA 0.591 4.931 4.340 0.000 0.000 0.281 55 R C -0.856 175.563 176.300 0.199 0.000 1.050 55 R CA -0.730 55.478 56.100 0.181 0.000 1.055 55 R CB 1.480 31.960 30.300 0.301 0.000 1.045 55 R HN 0.269 nan 8.270 nan 0.000 0.495 56 V N 3.993 124.041 119.914 0.222 0.000 2.932 56 V HA 0.496 4.616 4.120 0.000 0.000 0.307 56 V C -1.948 174.298 176.094 0.255 0.000 1.147 56 V CA -0.899 61.518 62.300 0.195 0.000 0.951 56 V CB 2.163 34.048 31.823 0.103 0.000 1.031 56 V HN 0.556 nan 8.190 nan 0.000 0.426 57 L N 5.301 126.695 121.223 0.284 0.000 2.410 57 L HA 0.884 5.224 4.340 0.000 0.000 0.270 57 L C -0.415 176.585 176.870 0.216 0.000 0.983 57 L CA 0.432 55.436 54.840 0.272 0.000 0.822 57 L CB 2.325 44.635 42.059 0.418 0.000 1.285 57 L HN 0.749 nan 8.230 nan 0.000 0.409 58 T N 4.291 118.949 114.554 0.173 0.000 2.807 58 T HA 0.752 5.102 4.350 0.000 0.000 0.279 58 T C -1.053 173.749 174.700 0.170 0.000 0.993 58 T CA -0.376 61.816 62.100 0.153 0.000 0.970 58 T CB 1.560 70.484 68.868 0.093 0.000 0.950 58 T HN 0.387 nan 8.240 nan 0.000 0.441 59 V N 3.449 123.481 119.914 0.196 0.000 2.588 59 V HA 0.461 4.581 4.120 0.000 0.000 0.304 59 V C 0.004 176.147 176.094 0.080 0.000 1.042 59 V CA -1.125 61.290 62.300 0.193 0.000 0.877 59 V CB 2.071 34.141 31.823 0.412 0.000 0.996 59 V HN 0.721 nan 8.190 nan 0.000 0.425 60 K N 2.850 123.288 120.400 0.064 0.000 2.349 60 K HA 0.551 4.871 4.320 0.000 0.000 0.289 60 K C -0.757 175.852 176.600 0.014 0.000 1.064 60 K CA -0.001 56.300 56.287 0.023 0.000 0.947 60 K CB 0.532 33.047 32.500 0.026 0.000 1.007 60 K HN 0.849 nan 8.250 nan 0.000 0.478 61 C N 3.666 122.946 119.300 -0.033 0.000 3.171 61 C HA 0.324 4.784 4.460 0.000 0.000 0.336 61 C C -1.648 173.304 174.990 -0.064 0.000 1.198 61 C CA -0.904 58.086 59.018 -0.047 0.000 1.319 61 C CB 1.617 29.290 27.740 -0.112 0.000 1.682 61 C HN 0.923 nan 8.230 nan 0.000 0.497 62 D N 3.018 123.395 120.400 -0.039 0.000 2.467 62 D HA 0.219 4.859 4.640 0.000 0.000 0.220 62 D C 1.384 177.660 176.300 -0.041 0.000 1.103 62 D CA -0.097 53.881 54.000 -0.037 0.000 0.886 62 D CB 1.396 42.184 40.800 -0.018 0.000 1.025 62 D HN 0.715 nan 8.370 nan 0.000 0.514 63 V N 2.225 122.100 119.914 -0.065 0.000 3.140 63 V HA -0.170 3.950 4.120 0.000 0.000 0.269 63 V C 1.693 177.771 176.094 -0.026 0.000 1.149 63 V CA 1.822 64.086 62.300 -0.060 0.000 1.162 63 V CB -1.112 30.662 31.823 -0.081 0.000 0.756 63 V HN 0.492 nan 8.190 nan 0.000 0.523 64 S N -1.374 114.314 115.700 -0.021 0.000 2.501 64 S HA 0.118 4.588 4.470 0.000 0.000 0.220 64 S C 0.975 175.576 174.600 0.003 0.000 0.997 64 S CA -0.195 57.998 58.200 -0.011 0.000 0.919 64 S CB -0.276 62.913 63.200 -0.018 0.000 0.778 64 S HN 0.634 nan 8.310 nan 0.000 0.523 65 Q N 1.818 121.620 119.800 0.004 0.000 2.296 65 Q HA 0.370 4.710 4.340 0.000 0.000 0.257 65 Q C -2.103 173.911 176.000 0.025 0.000 0.942 65 Q CA -2.358 53.453 55.803 0.013 0.000 0.939 65 Q CB 1.236 29.979 28.738 0.010 0.000 1.198 65 Q HN 0.136 nan 8.270 nan 0.000 0.429 66 P HA -0.198 nan 4.420 nan 0.000 0.216 66 P C 1.203 178.522 177.300 0.031 0.000 1.153 66 P CA 1.709 64.833 63.100 0.039 0.000 0.858 66 P CB 0.296 32.024 31.700 0.046 0.000 0.789 67 G N -0.253 108.565 108.800 0.029 0.000 2.421 67 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 67 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 67 G C 1.152 176.076 174.900 0.041 0.000 1.171 67 G CA 1.062 46.180 45.100 0.029 0.000 0.775 67 G HN 0.187 nan 8.290 nan 0.000 0.543 68 D N 0.007 120.432 120.400 0.042 0.000 2.144 68 D HA -0.059 4.581 4.640 0.000 0.000 0.200 68 D C 2.712 179.073 176.300 0.101 0.000 0.978 68 D CA 0.504 54.541 54.000 0.061 0.000 0.833 68 D CB -0.344 40.475 40.800 0.033 0.000 0.961 68 D HN 0.209 nan 8.370 nan 0.000 0.470 69 V N 0.725 120.686 119.914 0.079 0.000 2.427 69 V HA -0.181 3.939 4.120 0.000 0.000 0.248 69 V C 2.363 178.520 176.094 0.105 0.000 1.051 69 V CA 1.538 63.909 62.300 0.117 0.000 1.048 69 V CB -0.367 31.492 31.823 0.061 0.000 0.666 69 V HN 0.230 nan 8.190 nan 0.000 0.456 70 E N 0.407 120.633 120.200 0.042 0.000 2.072 70 E HA -0.203 4.147 4.350 0.000 0.000 0.191 70 E C 2.235 178.847 176.600 0.021 0.000 0.985 70 E CA 1.317 57.715 56.400 -0.004 0.000 0.801 70 E CB -0.176 29.520 29.700 -0.007 0.000 0.750 70 E HN 0.556 nan 8.360 nan 0.000 0.452 71 A N 0.629 123.489 122.820 0.067 0.000 1.898 71 A HA -0.155 4.165 4.320 0.000 0.000 0.216 71 A C 1.973 179.632 177.584 0.125 0.000 1.181 71 A CA 1.167 53.250 52.037 0.077 0.000 0.620 71 A CB -0.842 18.209 19.000 0.084 0.000 0.819 71 A HN 0.507 nan 8.150 nan 0.000 0.442 72 F N 1.324 121.300 119.950 0.044 0.000 2.102 72 F HA -0.040 4.487 4.527 0.000 0.000 0.298 72 F C 2.274 178.161 175.800 0.146 0.000 1.105 72 F CA 1.494 59.554 58.000 0.101 0.000 1.239 72 F CB -0.794 38.278 39.000 0.120 0.000 0.991 72 F HN 0.189 nan 8.300 nan 0.000 0.474 73 G N 0.280 109.080 108.800 0.001 0.000 2.446 73 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 73 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 73 G C 1.763 176.587 174.900 -0.127 0.000 1.168 73 G CA 0.970 45.931 45.100 -0.231 0.000 0.771 73 G HN 0.365 nan 8.290 nan 0.000 0.551 74 K N -0.081 120.271 120.400 -0.081 0.000 2.032 74 K HA -0.155 4.165 4.320 0.000 0.000 0.209 74 K C 2.584 179.165 176.600 -0.031 0.000 1.048 74 K CA 1.534 57.795 56.287 -0.044 0.000 0.927 74 K CB -0.253 32.232 32.500 -0.024 0.000 0.712 74 K HN 0.408 nan 8.250 nan 0.000 0.441 75 Q N 0.866 120.641 119.800 -0.041 0.000 2.030 75 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 75 Q C 2.071 178.044 176.000 -0.045 0.000 0.986 75 Q CA 1.734 57.513 55.803 -0.039 0.000 0.843 75 Q CB 0.011 28.740 28.738 -0.016 0.000 0.904 75 Q HN 0.116 nan 8.270 nan 0.000 0.420 76 V N 1.060 120.907 119.914 -0.112 0.000 2.392 76 V HA -0.268 3.852 4.120 0.000 0.000 0.249 76 V C 2.290 178.480 176.094 0.159 0.000 1.059 76 V CA 1.240 63.554 62.300 0.024 0.000 1.051 76 V CB -0.470 31.270 31.823 -0.138 0.000 0.658 76 V HN 0.446 nan 8.190 nan 0.000 0.455 77 I N -0.100 120.538 120.570 0.113 0.000 2.353 77 I HA -0.123 4.047 4.170 0.000 0.000 0.248 77 I C 2.514 178.661 176.117 0.049 0.000 1.119 77 I CA 1.425 62.789 61.300 0.107 0.000 1.417 77 I CB -1.283 36.761 38.000 0.073 0.000 1.078 77 I HN 0.286 nan 8.210 nan 0.000 0.421 78 S N 0.356 116.061 115.700 0.008 0.000 2.383 78 S HA -0.115 4.355 4.470 0.000 0.000 0.227 78 S C 2.018 176.573 174.600 -0.076 0.000 1.026 78 S CA 1.641 59.825 58.200 -0.027 0.000 0.981 78 S CB -0.172 63.008 63.200 -0.033 0.000 0.818 78 S HN 0.488 nan 8.310 nan 0.000 0.472 79 T N 1.232 115.712 114.554 -0.122 0.000 2.735 79 T HA 0.112 4.462 4.350 0.000 0.000 0.256 79 T C 1.113 175.530 174.700 -0.472 0.000 1.042 79 T CA 0.991 62.877 62.100 -0.358 0.000 1.147 79 T CB -0.299 68.238 68.868 -0.553 0.000 0.865 79 T HN 0.413 nan 8.240 nan 0.000 0.421 80 F N 0.363 120.301 119.950 -0.020 0.000 2.721 80 F HA 0.427 4.954 4.527 0.000 0.000 0.301 80 F C 2.057 177.853 175.800 -0.007 0.000 1.096 80 F CA 0.082 58.072 58.000 -0.016 0.000 1.308 80 F CB -0.143 38.842 39.000 -0.025 0.000 1.086 80 F HN 0.361 nan 8.300 nan 0.000 0.587 81 G N 0.820 109.701 108.800 0.135 0.000 2.320 81 G HA2 -0.316 3.644 3.960 0.000 0.000 0.242 81 G HA3 -0.316 3.644 3.960 0.000 0.000 0.242 81 G C 0.520 175.487 174.900 0.111 0.000 1.033 81 G CA 0.374 45.529 45.100 0.092 0.000 0.620 81 G HN 0.474 nan 8.290 nan 0.000 0.517 82 R N -1.241 119.344 120.500 0.142 0.000 2.739 82 R HA 0.443 4.783 4.340 0.000 0.000 0.266 82 R C -1.597 174.751 176.300 0.079 0.000 1.044 82 R CA -0.043 56.134 56.100 0.127 0.000 0.885 82 R CB 0.467 30.827 30.300 0.099 0.000 1.260 82 R HN 0.705 nan 8.270 nan 0.000 0.477 83 C N 3.313 122.653 119.300 0.067 0.000 2.264 83 C HA 0.486 4.946 4.460 0.000 0.000 0.324 83 C C 0.596 175.589 174.990 0.004 0.000 1.267 83 C CA -0.446 58.509 59.018 -0.105 0.000 1.618 83 C CB 0.406 27.854 27.740 -0.488 0.000 2.278 83 C HN 0.863 nan 8.230 nan 0.000 0.499 84 D N 3.417 123.833 120.400 0.027 0.000 2.277 84 D HA 0.174 4.814 4.640 0.000 0.000 0.209 84 D C 0.126 176.533 176.300 0.178 0.000 0.970 84 D CA 1.089 55.197 54.000 0.179 0.000 0.874 84 D CB 0.480 41.406 40.800 0.211 0.000 0.982 84 D HN 0.582 nan 8.370 nan 0.000 0.504 85 I N 1.384 121.992 120.570 0.064 0.000 2.466 85 I HA 0.220 4.390 4.170 0.000 0.000 0.289 85 I C -1.218 174.901 176.117 0.004 0.000 1.026 85 I CA -0.927 60.402 61.300 0.048 0.000 1.078 85 I CB 2.777 40.820 38.000 0.071 0.000 1.249 85 I HN -0.223 nan 8.210 nan 0.000 0.429 86 L N 8.396 129.630 121.223 0.019 0.000 2.343 86 L HA 0.613 4.953 4.340 0.000 0.000 0.278 86 L C -1.126 175.789 176.870 0.074 0.000 0.996 86 L CA -0.399 54.455 54.840 0.024 0.000 0.831 86 L CB 1.663 43.760 42.059 0.063 0.000 1.232 86 L HN 0.321 nan 8.230 nan 0.000 0.413 87 V N 5.271 125.229 119.914 0.073 0.000 2.313 87 V HA 0.427 4.547 4.120 0.000 0.000 0.278 87 V C -0.141 175.978 176.094 0.042 0.000 1.017 87 V CA -0.676 61.663 62.300 0.065 0.000 0.823 87 V CB 1.004 32.845 31.823 0.030 0.000 1.010 87 V HN 0.704 nan 8.190 nan 0.000 0.443 88 N N 4.018 122.754 118.700 0.059 0.000 2.555 88 N HA 0.096 4.836 4.740 0.000 0.000 0.244 88 N C 0.775 176.294 175.510 0.015 0.000 1.114 88 N CA 0.114 53.192 53.050 0.047 0.000 0.963 88 N CB 0.846 39.382 38.487 0.081 0.000 1.276 88 N HN 0.761 nan 8.380 nan 0.000 0.510 89 N N 1.323 120.020 118.700 -0.005 0.000 2.407 89 N HA 0.052 4.792 4.740 0.000 0.000 0.182 89 N C 0.193 175.698 175.510 -0.008 0.000 1.079 89 N CA -0.218 52.823 53.050 -0.014 0.000 0.882 89 N CB 0.320 38.788 38.487 -0.033 0.000 1.106 89 N HN 0.392 nan 8.380 nan 0.000 0.461 90 A N -0.091 122.720 122.820 -0.014 0.000 2.565 90 A HA 0.493 4.813 4.320 0.000 0.000 0.237 90 A C 0.601 178.190 177.584 0.008 0.000 1.053 90 A CA 0.797 52.829 52.037 -0.009 0.000 0.755 90 A CB -0.613 18.368 19.000 -0.032 0.000 0.980 90 A HN 0.483 nan 8.150 nan 0.000 0.506 91 G N 0.720 109.547 108.800 0.046 0.000 2.442 91 G HA2 0.533 4.493 3.960 0.000 0.000 0.296 91 G HA3 0.533 4.493 3.960 0.000 0.000 0.296 91 G C -0.825 174.173 174.900 0.164 0.000 1.564 91 G CA -0.197 44.956 45.100 0.088 0.000 0.828 91 G HN 1.575 nan 8.290 nan 0.000 0.571 92 I N -1.376 119.291 120.570 0.160 0.000 2.797 92 I HA 0.879 5.049 4.170 0.000 0.000 0.307 92 I C -0.539 175.693 176.117 0.192 0.000 1.033 92 I CA -1.578 59.768 61.300 0.078 0.000 1.071 92 I CB 2.436 40.424 38.000 -0.020 0.000 1.255 92 I HN 0.678 nan 8.210 nan 0.000 0.445 93 Y N 1.128 121.380 120.300 -0.080 0.000 2.712 93 Y HA 0.550 5.100 4.550 0.000 0.000 0.287 93 Y C -2.885 172.968 175.900 -0.079 0.000 0.944 93 Y CA -2.494 55.397 58.100 -0.349 0.000 1.122 93 Y CB -1.090 36.851 38.460 -0.865 0.000 1.182 93 Y HN 0.371 nan 8.280 nan 0.000 0.632 94 P HA 0.037 nan 4.420 nan 0.000 0.271 94 P C -0.201 177.164 177.300 0.108 0.000 1.216 94 P CA -0.072 63.044 63.100 0.027 0.000 0.771 94 P CB 2.184 33.892 31.700 0.014 0.000 0.864 95 L N 5.372 126.564 121.223 -0.051 0.000 2.369 95 L HA 0.331 4.671 4.340 0.000 0.000 0.279 95 L C -0.387 176.396 176.870 -0.145 0.000 1.108 95 L CA -0.089 54.570 54.840 -0.301 0.000 0.852 95 L CB -0.857 41.072 42.059 -0.216 0.000 1.169 95 L HN 0.350 nan 8.230 nan 0.000 0.452 96 I N 7.151 127.665 120.570 -0.094 0.000 2.529 96 I HA 0.268 4.438 4.170 0.000 0.000 0.284 96 I C -2.335 173.784 176.117 0.003 0.000 1.088 96 I CA -1.708 59.556 61.300 -0.059 0.000 1.062 96 I CB 2.123 40.020 38.000 -0.171 0.000 1.218 96 I HN 0.422 nan 8.210 nan 0.000 0.442 97 P HA -0.011 nan 4.420 nan 0.000 0.266 97 P C 0.553 177.912 177.300 0.099 0.000 1.195 97 P CA 0.009 63.142 63.100 0.054 0.000 0.768 97 P CB 0.548 32.262 31.700 0.024 0.000 0.838 98 F N 4.024 123.994 119.950 0.033 0.000 2.120 98 F HA -0.262 4.265 4.527 -0.000 0.000 0.300 98 F C 1.560 177.367 175.800 0.012 0.000 1.095 98 F CA 2.357 60.381 58.000 0.040 0.000 1.249 98 F CB -0.544 38.483 39.000 0.045 0.000 0.995 98 F HN 0.342 nan 8.300 nan 0.000 0.480 99 D N -0.860 119.493 120.400 -0.078 0.000 2.378 99 D HA -0.152 4.488 4.640 0.000 0.000 0.222 99 D C 1.320 177.509 176.300 -0.185 0.000 0.980 99 D CA 1.211 55.103 54.000 -0.180 0.000 0.907 99 D CB -0.775 40.005 40.800 -0.032 0.000 0.899 99 D HN 0.550 nan 8.370 nan 0.000 0.527 100 E N -0.800 119.311 120.200 -0.148 0.000 2.473 100 E HA 0.120 4.470 4.350 0.000 0.000 0.204 100 E C 0.061 176.578 176.600 -0.140 0.000 0.994 100 E CA -0.530 55.799 56.400 -0.118 0.000 0.945 100 E CB 0.483 30.139 29.700 -0.073 0.000 0.990 100 E HN 0.145 nan 8.360 nan 0.000 0.493 101 L N 3.047 124.157 121.223 -0.188 0.000 2.433 101 L HA 0.077 4.417 4.340 0.000 0.000 0.275 101 L C 0.249 177.033 176.870 -0.143 0.000 1.128 101 L CA 0.350 55.097 54.840 -0.155 0.000 0.875 101 L CB 0.373 42.376 42.059 -0.092 0.000 1.171 101 L HN -0.046 nan 8.230 nan 0.000 0.463 102 T N 1.449 115.967 114.554 -0.060 0.000 2.918 102 T HA 0.214 4.564 4.350 0.000 0.000 0.283 102 T C 0.945 175.715 174.700 0.117 0.000 1.001 102 T CA -0.412 61.689 62.100 0.002 0.000 1.041 102 T CB 0.610 69.483 68.868 0.009 0.000 1.028 102 T HN 0.464 nan 8.240 nan 0.000 0.511 103 F N 1.417 121.361 119.950 -0.011 0.000 2.202 103 F HA 0.017 4.544 4.527 -0.000 0.000 0.301 103 F C 2.006 177.905 175.800 0.165 0.000 1.082 103 F CA 1.519 59.556 58.000 0.063 0.000 1.313 103 F CB -0.532 38.468 39.000 0.000 0.000 1.024 103 F HN 0.694 nan 8.300 nan 0.000 0.495 104 E N 0.209 120.442 120.200 0.056 0.000 2.077 104 E HA -0.219 4.131 4.350 0.000 0.000 0.193 104 E C 2.219 178.796 176.600 -0.039 0.000 0.989 104 E CA 1.686 58.061 56.400 -0.043 0.000 0.800 104 E CB -0.437 29.272 29.700 0.016 0.000 0.746 104 E HN 0.557 nan 8.360 nan 0.000 0.452 105 Q N -0.595 119.211 119.800 0.011 0.000 2.079 105 Q HA -0.133 4.208 4.340 0.000 0.000 0.200 105 Q C 1.964 178.012 176.000 0.080 0.000 0.974 105 Q CA 1.118 56.923 55.803 0.002 0.000 0.840 105 Q CB -0.346 28.359 28.738 -0.056 0.000 0.898 105 Q HN 0.480 nan 8.270 nan 0.000 0.430 106 W N 2.370 123.639 121.300 -0.052 0.000 2.333 106 W HA -0.255 4.405 4.660 0.000 0.000 0.316 106 W C 1.842 178.413 176.519 0.086 0.000 1.215 106 W CA 1.753 59.149 57.345 0.085 0.000 1.278 106 W CB -0.152 29.363 29.460 0.091 0.000 1.154 106 W HN 0.015 nan 8.180 nan 0.000 0.486 107 K N 1.372 121.715 120.400 -0.096 0.000 2.057 107 K HA -0.232 4.088 4.320 0.000 0.000 0.207 107 K C 2.050 178.586 176.600 -0.107 0.000 1.049 107 K CA 2.154 58.286 56.287 -0.258 0.000 0.931 107 K CB -0.690 31.540 32.500 -0.450 0.000 0.714 107 K HN -0.111 nan 8.250 nan 0.000 0.440 108 K N -0.112 120.248 120.400 -0.067 0.000 2.097 108 K HA -0.049 4.271 4.320 0.000 0.000 0.206 108 K C 1.812 178.403 176.600 -0.015 0.000 1.049 108 K CA 2.057 58.323 56.287 -0.035 0.000 0.933 108 K CB -0.704 31.780 32.500 -0.026 0.000 0.717 108 K HN 0.280 nan 8.250 nan 0.000 0.442 109 T N 0.093 114.653 114.554 0.010 0.000 2.746 109 T HA -0.087 4.263 4.350 0.000 0.000 0.267 109 T C 1.508 176.125 174.700 -0.138 0.000 1.039 109 T CA 1.428 63.523 62.100 -0.008 0.000 1.142 109 T CB -0.357 68.566 68.868 0.092 0.000 0.866 109 T HN 0.100 nan 8.240 nan 0.000 0.444 110 F N 1.539 121.326 119.950 -0.271 0.000 2.186 110 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 110 F C 2.445 178.126 175.800 -0.197 0.000 1.090 110 F CA 0.836 58.662 58.000 -0.291 0.000 1.307 110 F CB -0.364 38.398 39.000 -0.396 0.000 1.019 110 F HN 0.219 nan 8.300 nan 0.000 0.489 111 E N 0.247 120.456 120.200 0.015 0.000 2.077 111 E HA -0.213 4.138 4.350 0.000 0.000 0.193 111 E C 2.286 178.865 176.600 -0.035 0.000 0.989 111 E CA 1.584 57.974 56.400 -0.017 0.000 0.800 111 E CB -0.244 29.442 29.700 -0.023 0.000 0.746 111 E HN 0.419 nan 8.360 nan 0.000 0.452 112 I N 1.028 121.572 120.570 -0.043 0.000 2.277 112 I HA -0.205 3.965 4.170 0.000 0.000 0.243 112 I C 1.890 177.967 176.117 -0.066 0.000 1.094 112 I CA 1.014 62.288 61.300 -0.044 0.000 1.393 112 I CB -0.280 37.703 38.000 -0.028 0.000 1.078 112 I HN 0.096 nan 8.210 nan 0.000 0.417 113 N N -0.080 118.556 118.700 -0.106 0.000 2.354 113 N HA -0.060 4.680 4.740 0.000 0.000 0.179 113 N C 1.570 176.959 175.510 -0.201 0.000 1.021 113 N CA 0.741 53.700 53.050 -0.152 0.000 0.887 113 N CB 0.565 38.919 38.487 -0.221 0.000 0.974 113 N HN 0.132 nan 8.380 nan 0.000 0.437 114 V N 0.294 120.085 119.914 -0.206 0.000 2.911 114 V HA 0.009 4.129 4.120 0.000 0.000 0.237 114 V C 1.209 177.190 176.094 -0.190 0.000 1.156 114 V CA 0.731 62.898 62.300 -0.222 0.000 1.180 114 V CB -0.152 31.560 31.823 -0.185 0.000 0.932 114 V HN -0.003 nan 8.190 nan 0.000 0.483 115 D N 1.615 121.956 120.400 -0.098 0.000 2.149 115 D HA -0.160 4.480 4.640 0.000 0.000 0.198 115 D C 2.395 178.699 176.300 0.007 0.000 0.990 115 D CA 1.963 55.942 54.000 -0.034 0.000 0.839 115 D CB -0.289 40.506 40.800 -0.009 0.000 0.948 115 D HN 0.561 nan 8.370 nan 0.000 0.460 116 S N 0.009 115.689 115.700 -0.033 0.000 2.370 116 S HA -0.140 4.330 4.470 0.000 0.000 0.226 116 S C 2.282 176.871 174.600 -0.018 0.000 1.033 116 S CA 1.483 59.672 58.200 -0.018 0.000 1.011 116 S CB -1.091 62.089 63.200 -0.034 0.000 0.852 116 S HN 0.285 nan 8.310 nan 0.000 0.457 117 G N 0.535 109.281 108.800 -0.090 0.000 2.408 117 G HA2 -0.096 3.864 3.960 0.000 0.000 0.217 117 G HA3 -0.096 3.864 3.960 0.000 0.000 0.217 117 G C 1.187 176.037 174.900 -0.083 0.000 1.150 117 G CA 0.740 45.788 45.100 -0.087 0.000 0.776 117 G HN 0.536 nan 8.290 nan 0.000 0.542 118 F N 1.268 120.992 119.950 -0.376 0.000 2.113 118 F HA 0.075 4.602 4.527 0.000 0.000 0.297 118 F C 2.420 178.222 175.800 0.002 0.000 1.103 118 F CA 1.113 59.001 58.000 -0.186 0.000 1.248 118 F CB -0.276 38.590 39.000 -0.223 0.000 0.999 118 F HN 0.035 nan 8.300 nan 0.000 0.475 119 L N -0.356 120.848 121.223 -0.032 0.000 2.042 119 L HA -0.273 4.067 4.340 0.000 0.000 0.210 119 L C 2.589 179.389 176.870 -0.116 0.000 1.076 119 L CA 1.165 55.941 54.840 -0.108 0.000 0.749 119 L CB -0.715 41.367 42.059 0.039 0.000 0.893 119 L HN 0.234 nan 8.230 nan 0.000 0.432 120 M N -0.583 119.022 119.600 0.008 0.000 2.175 120 M HA -0.146 4.334 4.480 0.000 0.000 0.264 120 M C 2.567 178.946 176.300 0.132 0.000 1.063 120 M CA 1.850 57.234 55.300 0.139 0.000 1.119 120 M CB -1.135 31.611 32.600 0.244 0.000 1.377 120 M HN 0.313 nan 8.290 nan 0.000 0.415 121 A N 0.247 123.113 122.820 0.077 0.000 1.902 121 A HA -0.153 4.167 4.320 0.000 0.000 0.217 121 A C 2.198 179.735 177.584 -0.079 0.000 1.181 121 A CA 1.352 53.434 52.037 0.076 0.000 0.623 121 A CB -0.409 18.694 19.000 0.172 0.000 0.818 121 A HN 0.294 nan 8.150 nan 0.000 0.443 122 K N 0.022 120.259 120.400 -0.271 0.000 2.103 122 K HA -0.080 4.240 4.320 0.000 0.000 0.207 122 K C 2.150 178.606 176.600 -0.239 0.000 1.048 122 K CA 1.369 57.474 56.287 -0.302 0.000 0.930 122 K CB -0.696 31.529 32.500 -0.458 0.000 0.716 122 K HN 0.481 nan 8.250 nan 0.000 0.444 123 A N -0.265 122.367 122.820 -0.315 0.000 1.930 123 A HA -0.008 4.313 4.320 0.000 0.000 0.215 123 A C 1.716 178.913 177.584 -0.645 0.000 1.176 123 A CA 0.946 52.657 52.037 -0.542 0.000 0.632 123 A CB -0.316 18.202 19.000 -0.803 0.000 0.819 123 A HN 0.250 nan 8.150 nan 0.000 0.445 124 F N -1.940 118.010 119.950 -0.001 0.000 2.720 124 F HA 0.135 4.662 4.527 0.000 0.000 0.301 124 F C 1.944 177.744 175.800 0.000 0.000 1.103 124 F CA 0.033 58.038 58.000 0.008 0.000 1.291 124 F CB 0.302 39.321 39.000 0.031 0.000 1.086 124 F HN -0.038 nan 8.300 nan 0.000 0.592 125 V N 1.531 121.509 119.914 0.108 0.000 2.343 125 V HA -0.191 3.929 4.120 0.000 0.000 0.247 125 V C -0.454 175.665 176.094 0.041 0.000 1.051 125 V CA 1.983 64.317 62.300 0.056 0.000 1.036 125 V CB -1.457 30.369 31.823 0.007 0.000 0.654 125 V HN 0.148 nan 8.190 nan 0.000 0.451 126 P HA -0.162 nan 4.420 nan 0.000 0.215 126 P C 1.730 179.055 177.300 0.042 0.000 1.157 126 P CA 2.004 65.113 63.100 0.016 0.000 0.874 126 P CB -0.337 31.358 31.700 -0.009 0.000 0.790 127 G N -1.100 107.744 108.800 0.072 0.000 2.422 127 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 127 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 127 G C 1.456 176.414 174.900 0.097 0.000 1.146 127 G CA 0.901 46.057 45.100 0.093 0.000 0.769 127 G HN 0.210 nan 8.290 nan 0.000 0.547 128 M N 0.047 119.708 119.600 0.102 0.000 2.099 128 M HA 0.004 4.484 4.480 0.000 0.000 0.262 128 M C 2.604 178.946 176.300 0.071 0.000 1.067 128 M CA 1.348 56.705 55.300 0.095 0.000 1.124 128 M CB -0.248 32.389 32.600 0.061 0.000 1.353 128 M HN 0.095 nan 8.290 nan 0.000 0.410 129 K N 0.016 120.443 120.400 0.044 0.000 2.032 129 K HA -0.152 4.168 4.320 0.000 0.000 0.209 129 K C 2.094 178.719 176.600 0.042 0.000 1.048 129 K CA 1.405 57.710 56.287 0.030 0.000 0.927 129 K CB -0.250 32.260 32.500 0.016 0.000 0.712 129 K HN 0.321 nan 8.250 nan 0.000 0.441 130 R N 0.593 121.120 120.500 0.045 0.000 2.091 130 R HA -0.121 4.219 4.340 0.000 0.000 0.238 130 R C 1.990 178.323 176.300 0.054 0.000 1.136 130 R CA 1.316 57.441 56.100 0.043 0.000 0.959 130 R CB -0.320 30.005 30.300 0.040 0.000 0.856 130 R HN 0.347 nan 8.270 nan 0.000 0.437 131 N N -0.230 118.514 118.700 0.074 0.000 2.467 131 N HA -0.075 4.665 4.740 0.000 0.000 0.184 131 N C 0.459 176.040 175.510 0.117 0.000 1.106 131 N CA 0.568 53.671 53.050 0.089 0.000 0.892 131 N CB 0.371 38.922 38.487 0.108 0.000 0.969 131 N HN 0.325 nan 8.380 nan 0.000 0.454 132 G N 0.509 109.374 108.800 0.109 0.000 2.179 132 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 132 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 132 G C -0.647 174.378 174.900 0.209 0.000 1.010 132 G CA 0.577 45.747 45.100 0.117 0.000 0.736 132 G HN 0.515 nan 8.290 nan 0.000 0.513 133 W N -1.151 120.142 121.300 -0.010 0.000 3.707 133 W HA 0.525 5.185 4.660 0.000 0.000 0.294 133 W C -0.044 176.462 176.519 -0.023 0.000 1.248 133 W CA 0.255 57.589 57.345 -0.020 0.000 1.217 133 W CB 1.121 30.566 29.460 -0.025 0.000 1.306 133 W HN 0.862 nan 8.180 nan 0.000 0.532 134 G N 3.710 112.144 108.800 -0.611 0.000 2.547 134 G HA2 0.701 4.661 3.960 0.000 0.000 0.291 134 G HA3 0.701 4.661 3.960 0.000 0.000 0.291 134 G C -2.143 172.291 174.900 -0.777 0.000 1.471 134 G CA -1.131 43.685 45.100 -0.474 0.000 0.798 134 G HN 0.292 nan 8.290 nan 0.000 0.504 135 R N -0.002 120.235 120.500 -0.439 0.000 2.564 135 R HA 0.522 4.862 4.340 0.000 0.000 0.284 135 R C -1.324 174.893 176.300 -0.140 0.000 1.031 135 R CA -0.635 55.261 56.100 -0.338 0.000 0.904 135 R CB 2.045 32.158 30.300 -0.311 0.000 1.199 135 R HN 0.518 nan 8.270 nan 0.000 0.443 136 I N 4.429 124.930 120.570 -0.115 0.000 2.466 136 I HA 0.490 4.660 4.170 0.000 0.000 0.289 136 I C -0.258 175.847 176.117 -0.020 0.000 1.026 136 I CA -0.706 60.572 61.300 -0.037 0.000 1.078 136 I CB 2.132 40.107 38.000 -0.041 0.000 1.249 136 I HN 0.384 nan 8.210 nan 0.000 0.429 137 I N 5.788 126.379 120.570 0.035 0.000 2.418 137 I HA 0.328 4.498 4.170 0.000 0.000 0.287 137 I C -0.687 175.466 176.117 0.061 0.000 1.008 137 I CA -0.444 60.884 61.300 0.047 0.000 1.104 137 I CB 1.783 39.835 38.000 0.087 0.000 1.264 137 I HN 0.564 nan 8.210 nan 0.000 0.438 138 N N 6.444 125.177 118.700 0.055 0.000 2.399 138 N HA 0.452 5.192 4.740 0.000 0.000 0.295 138 N C -1.158 174.367 175.510 0.025 0.000 1.048 138 N CA -0.778 52.310 53.050 0.064 0.000 0.886 138 N CB 1.733 40.286 38.487 0.109 0.000 1.185 138 N HN 0.295 nan 8.380 nan 0.000 0.487 139 L N 2.024 123.250 121.223 0.005 0.000 2.265 139 L HA 0.337 4.677 4.340 0.000 0.000 0.288 139 L C 0.861 177.696 176.870 -0.058 0.000 1.058 139 L CA 0.395 55.225 54.840 -0.017 0.000 0.809 139 L CB 0.737 42.785 42.059 -0.018 0.000 1.179 139 L HN 0.700 nan 8.230 nan 0.000 0.429 140 T N 2.081 116.593 114.554 -0.071 0.000 2.688 140 T HA 0.571 4.921 4.350 0.000 0.000 0.249 140 T C -0.501 174.126 174.700 -0.121 0.000 0.944 140 T CA -0.295 61.715 62.100 -0.150 0.000 1.058 140 T CB 1.724 70.473 68.868 -0.198 0.000 1.673 140 T HN 0.566 nan 8.240 nan 0.000 0.565 141 S N -0.820 114.790 115.700 -0.150 0.000 2.537 141 S HA 0.408 4.878 4.470 0.000 0.000 0.270 141 S C 0.908 175.519 174.600 0.018 0.000 1.142 141 S CA 0.205 58.367 58.200 -0.064 0.000 0.870 141 S CB 1.181 64.330 63.200 -0.084 0.000 1.112 141 S HN 0.945 nan 8.310 nan 0.000 0.466 142 T N 0.269 114.898 114.554 0.125 0.000 3.051 142 T HA -0.065 4.285 4.350 0.000 0.000 0.269 142 T C 1.846 176.667 174.700 0.203 0.000 1.127 142 T CA 1.635 63.910 62.100 0.293 0.000 1.107 142 T CB -1.200 67.801 68.868 0.221 0.000 0.898 142 T HN 0.867 nan 8.240 nan 0.000 0.517 143 T N -1.128 113.462 114.554 0.061 0.000 2.977 143 T HA -0.180 4.170 4.350 0.000 0.000 0.271 143 T C 1.579 176.274 174.700 -0.010 0.000 1.105 143 T CA 0.795 62.904 62.100 0.016 0.000 1.116 143 T CB -0.935 67.912 68.868 -0.035 0.000 0.878 143 T HN 0.452 nan 8.240 nan 0.000 0.509 144 Y N 0.790 120.936 120.300 -0.257 0.000 2.256 144 Y HA -0.037 4.513 4.550 0.000 0.000 0.288 144 Y C 1.448 177.067 175.900 -0.468 0.000 1.155 144 Y CA 0.437 58.238 58.100 -0.498 0.000 1.203 144 Y CB -0.412 37.498 38.460 -0.917 0.000 0.980 144 Y HN 0.334 nan 8.280 nan 0.000 0.530 145 W N 0.424 121.614 121.300 -0.184 0.000 3.132 145 W HA 0.332 4.992 4.660 -0.000 0.000 0.364 145 W C -0.767 175.679 176.519 -0.122 0.000 1.129 145 W CA -0.208 56.996 57.345 -0.235 0.000 1.815 145 W CB -0.137 29.234 29.460 -0.149 0.000 1.099 145 W HN -0.105 nan 8.180 nan 0.000 0.605 146 L N 1.233 122.505 121.223 0.083 0.000 2.333 146 L HA 0.421 4.761 4.340 0.000 0.000 0.269 146 L C 0.597 177.491 176.870 0.041 0.000 1.010 146 L CA -0.898 53.984 54.840 0.069 0.000 0.818 146 L CB 1.608 43.711 42.059 0.074 0.000 1.306 146 L HN -0.442 nan 8.230 nan 0.000 0.430 147 K N 4.145 124.572 120.400 0.046 0.000 2.310 147 K HA 0.463 4.783 4.320 0.000 0.000 0.290 147 K C -1.370 175.273 176.600 0.071 0.000 1.077 147 K CA 0.070 56.385 56.287 0.048 0.000 0.922 147 K CB 0.463 32.987 32.500 0.039 0.000 1.057 147 K HN 0.648 nan 8.250 nan 0.000 0.479 148 I N 2.946 123.576 120.570 0.100 0.000 2.680 148 I HA 0.190 4.360 4.170 0.000 0.000 0.291 148 I C -0.864 175.379 176.117 0.211 0.000 1.244 148 I CA -0.506 60.887 61.300 0.155 0.000 1.042 148 I CB 1.845 39.945 38.000 0.167 0.000 1.277 148 I HN 0.616 nan 8.210 nan 0.000 0.423 149 E N 5.535 125.848 120.200 0.189 0.000 2.314 149 E HA 0.611 4.961 4.350 0.000 0.000 0.262 149 E C 0.489 177.167 176.600 0.130 0.000 1.093 149 E CA 0.248 56.740 56.400 0.154 0.000 0.908 149 E CB 1.097 30.855 29.700 0.098 0.000 1.091 149 E HN 0.845 nan 8.360 nan 0.000 0.425 150 A N 1.408 124.278 122.820 0.083 0.000 2.905 150 A HA -0.234 4.086 4.320 0.000 0.000 0.260 150 A C -0.262 177.210 177.584 -0.186 0.000 1.398 150 A CA 1.184 53.199 52.037 -0.036 0.000 0.840 150 A CB -2.383 16.519 19.000 -0.162 0.000 1.059 150 A HN 0.641 nan 8.150 nan 0.000 0.647 151 Y N -1.497 118.937 120.300 0.223 0.000 2.712 151 Y HA 0.183 4.733 4.550 0.000 0.000 0.250 151 Y C 1.840 177.826 175.900 0.143 0.000 1.101 151 Y CA 0.455 58.643 58.100 0.146 0.000 1.118 151 Y CB 0.383 38.931 38.460 0.147 0.000 1.203 151 Y HN 0.311 nan 8.280 nan 0.000 0.587 152 T N -0.795 114.006 114.554 0.411 0.000 2.720 152 T HA -0.251 4.099 4.350 0.000 0.000 0.268 152 T C 1.676 176.684 174.700 0.514 0.000 1.037 152 T CA 2.546 64.897 62.100 0.418 0.000 1.144 152 T CB -0.239 68.897 68.868 0.448 0.000 0.864 152 T HN 0.729 nan 8.240 nan 0.000 0.444 153 H N -0.867 118.513 119.070 0.517 0.000 2.326 153 H HA -0.044 4.512 4.556 0.000 0.000 0.301 153 H C 2.270 177.663 175.328 0.109 0.000 1.081 153 H CA 1.360 57.665 56.048 0.427 0.000 1.334 153 H CB -0.766 29.248 29.762 0.419 0.000 1.385 153 H HN 0.353 nan 8.280 nan 0.000 0.504 154 Y N 1.663 121.553 120.300 -0.683 0.000 2.114 154 Y HA -0.150 4.400 4.550 0.000 0.000 0.284 154 Y C 2.324 178.077 175.900 -0.245 0.000 1.143 154 Y CA 1.601 59.452 58.100 -0.415 0.000 1.135 154 Y CB -0.369 37.941 38.460 -0.251 0.000 0.980 154 Y HN 0.213 nan 8.280 nan 0.000 0.499 155 I N -0.798 119.660 120.570 -0.188 0.000 2.361 155 I HA -0.307 3.863 4.170 0.000 0.000 0.251 155 I C 2.356 178.349 176.117 -0.208 0.000 1.133 155 I CA 1.382 62.546 61.300 -0.227 0.000 1.413 155 I CB -0.466 37.533 38.000 -0.001 0.000 1.073 155 I HN 0.154 nan 8.210 nan 0.000 0.424 156 S N 0.322 115.954 115.700 -0.115 0.000 2.368 156 S HA -0.184 4.286 4.470 0.000 0.000 0.225 156 S C 2.169 176.555 174.600 -0.357 0.000 1.030 156 S CA 2.055 60.219 58.200 -0.060 0.000 0.999 156 S CB -0.476 62.853 63.200 0.216 0.000 0.844 156 S HN 0.650 nan 8.310 nan 0.000 0.459 157 T N 0.543 114.667 114.554 -0.717 0.000 2.857 157 T HA 0.030 4.380 4.350 0.000 0.000 0.266 157 T C 1.696 176.044 174.700 -0.586 0.000 1.048 157 T CA 0.715 62.291 62.100 -0.873 0.000 1.139 157 T CB -0.208 68.084 68.868 -0.960 0.000 0.874 157 T HN 0.100 nan 8.240 nan 0.000 0.455 158 K N 1.755 121.779 120.400 -0.628 0.000 2.097 158 K HA 0.186 4.506 4.320 0.000 0.000 0.206 158 K C 2.673 178.929 176.600 -0.574 0.000 1.049 158 K CA 1.337 57.270 56.287 -0.590 0.000 0.933 158 K CB -0.922 31.159 32.500 -0.698 0.000 0.717 158 K HN 0.546 nan 8.250 nan 0.000 0.442 159 A N 1.406 123.887 122.820 -0.564 0.000 1.930 159 A HA -0.016 4.304 4.320 0.000 0.000 0.217 159 A C 2.419 179.752 177.584 -0.419 0.000 1.175 159 A CA 1.750 53.363 52.037 -0.707 0.000 0.627 159 A CB -0.514 18.270 19.000 -0.359 0.000 0.815 159 A HN 0.274 nan 8.150 nan 0.000 0.443 160 A N 0.615 123.268 122.820 -0.278 0.000 1.940 160 A HA -0.223 4.097 4.320 0.000 0.000 0.219 160 A C 1.879 179.389 177.584 -0.124 0.000 1.176 160 A CA 1.815 53.763 52.037 -0.148 0.000 0.631 160 A CB -0.668 18.259 19.000 -0.123 0.000 0.814 160 A HN 0.554 nan 8.150 nan 0.000 0.446 161 N N 0.160 118.739 118.700 -0.201 0.000 2.149 161 N HA -0.115 4.625 4.740 0.000 0.000 0.188 161 N C 1.611 177.091 175.510 -0.050 0.000 1.019 161 N CA 1.589 54.581 53.050 -0.097 0.000 0.857 161 N CB -0.436 37.952 38.487 -0.166 0.000 0.997 161 N HN 0.609 nan 8.380 nan 0.000 0.426 162 I N 0.369 120.817 120.570 -0.204 0.000 2.286 162 I HA -0.104 4.066 4.170 0.000 0.000 0.245 162 I C 2.439 178.505 176.117 -0.087 0.000 1.104 162 I CA 1.011 62.200 61.300 -0.186 0.000 1.397 162 I CB -0.572 37.198 38.000 -0.383 0.000 1.072 162 I HN 0.112 nan 8.210 nan 0.000 0.417 163 G N 0.820 109.574 108.800 -0.077 0.000 2.418 163 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 163 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 163 G C 1.603 176.540 174.900 0.062 0.000 1.158 163 G CA 0.456 45.552 45.100 -0.006 0.000 0.771 163 G HN 0.299 nan 8.290 nan 0.000 0.545 164 F N 2.300 122.215 119.950 -0.058 0.000 2.095 164 F HA -0.102 4.425 4.527 0.000 0.000 0.298 164 F C 2.812 178.600 175.800 -0.021 0.000 1.104 164 F CA 2.087 60.074 58.000 -0.022 0.000 1.232 164 F CB -0.716 38.274 39.000 -0.016 0.000 0.987 164 F HN 0.115 nan 8.300 nan 0.000 0.475 165 T N 0.986 115.497 114.554 -0.072 0.000 2.652 165 T HA -0.209 4.141 4.350 0.000 0.000 0.267 165 T C 2.075 176.678 174.700 -0.163 0.000 1.039 165 T CA 1.963 63.964 62.100 -0.165 0.000 1.153 165 T CB -0.284 68.550 68.868 -0.057 0.000 0.863 165 T HN 0.264 nan 8.240 nan 0.000 0.428 166 R N 0.950 121.396 120.500 -0.090 0.000 2.073 166 R HA 0.033 4.373 4.340 0.000 0.000 0.234 166 R C 2.847 179.095 176.300 -0.087 0.000 1.134 166 R CA 1.352 57.410 56.100 -0.070 0.000 0.952 166 R CB -0.532 29.751 30.300 -0.027 0.000 0.850 166 R HN 0.365 nan 8.270 nan 0.000 0.433 167 A N 1.216 123.987 122.820 -0.081 0.000 1.873 167 A HA -0.140 4.180 4.320 0.000 0.000 0.215 167 A C 2.104 179.614 177.584 -0.123 0.000 1.186 167 A CA 1.021 53.017 52.037 -0.069 0.000 0.616 167 A CB -0.512 18.479 19.000 -0.015 0.000 0.823 167 A HN 0.216 nan 8.150 nan 0.000 0.442 168 L N -0.227 120.849 121.223 -0.245 0.000 2.131 168 L HA -0.063 4.277 4.340 0.000 0.000 0.210 168 L C 2.666 179.408 176.870 -0.214 0.000 1.092 168 L CA 1.915 56.578 54.840 -0.296 0.000 0.759 168 L CB -0.664 41.020 42.059 -0.625 0.000 0.903 168 L HN 0.366 nan 8.230 nan 0.000 0.435 169 A N -1.649 121.050 122.820 -0.201 0.000 1.902 169 A HA -0.197 4.123 4.320 0.000 0.000 0.217 169 A C 2.405 179.914 177.584 -0.124 0.000 1.181 169 A CA 1.998 53.939 52.037 -0.160 0.000 0.623 169 A CB -0.882 18.033 19.000 -0.143 0.000 0.818 169 A HN 0.502 nan 8.150 nan 0.000 0.443 170 S N 0.066 115.705 115.700 -0.102 0.000 2.368 170 S HA -0.143 4.327 4.470 0.000 0.000 0.225 170 S C 1.613 176.174 174.600 -0.066 0.000 1.030 170 S CA 1.411 59.566 58.200 -0.075 0.000 0.999 170 S CB -0.405 62.762 63.200 -0.055 0.000 0.844 170 S HN 0.596 nan 8.310 nan 0.000 0.459 171 D N 1.259 121.618 120.400 -0.068 0.000 2.144 171 D HA 0.012 4.652 4.640 0.000 0.000 0.200 171 D C 1.512 177.778 176.300 -0.057 0.000 0.978 171 D CA 0.854 54.823 54.000 -0.051 0.000 0.833 171 D CB -0.106 40.669 40.800 -0.043 0.000 0.961 171 D HN 0.345 nan 8.370 nan 0.000 0.470 172 L N -0.620 120.554 121.223 -0.082 0.000 2.616 172 L HA 0.280 4.620 4.340 0.000 0.000 0.229 172 L C 2.251 179.069 176.870 -0.088 0.000 1.110 172 L CA 0.125 54.916 54.840 -0.082 0.000 0.884 172 L CB 0.023 42.021 42.059 -0.103 0.000 1.115 172 L HN -0.041 nan 8.230 nan 0.000 0.481 173 G N 1.054 109.800 108.800 -0.090 0.000 2.475 173 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 173 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 173 G C 1.594 176.458 174.900 -0.060 0.000 1.125 173 G CA 0.599 45.645 45.100 -0.090 0.000 0.755 173 G HN 0.341 nan 8.290 nan 0.000 0.565 174 K N 0.279 120.654 120.400 -0.042 0.000 2.459 174 K HA 0.050 4.370 4.320 0.000 0.000 0.193 174 K C 0.796 177.386 176.600 -0.015 0.000 1.030 174 K CA 0.613 56.888 56.287 -0.020 0.000 1.026 174 K CB 0.317 32.810 32.500 -0.012 0.000 0.809 174 K HN 0.230 nan 8.250 nan 0.000 0.504 175 D N -0.006 120.376 120.400 -0.030 0.000 2.368 175 D HA 0.066 4.706 4.640 0.000 0.000 0.218 175 D C 0.790 177.071 176.300 -0.030 0.000 1.112 175 D CA 0.316 54.303 54.000 -0.021 0.000 0.834 175 D CB 1.024 41.810 40.800 -0.022 0.000 0.953 175 D HN 0.330 nan 8.370 nan 0.000 0.505 176 G N 1.626 110.394 108.800 -0.053 0.000 2.143 176 G HA2 -0.279 3.681 3.960 0.000 0.000 0.249 176 G HA3 -0.279 3.681 3.960 0.000 0.000 0.249 176 G C 0.265 175.011 174.900 -0.256 0.000 0.981 176 G CA -0.200 44.845 45.100 -0.092 0.000 0.665 176 G HN 0.366 nan 8.290 nan 0.000 0.528 177 I N 1.853 122.289 120.570 -0.224 0.000 2.377 177 I HA 0.514 4.684 4.170 0.000 0.000 0.293 177 I C 0.784 176.741 176.117 -0.266 0.000 0.987 177 I CA -0.316 60.807 61.300 -0.296 0.000 1.185 177 I CB 1.903 39.787 38.000 -0.194 0.000 1.341 177 I HN 0.235 nan 8.210 nan 0.000 0.455 178 T N 3.047 117.409 114.554 -0.319 0.000 2.925 178 T HA 0.754 5.104 4.350 0.000 0.000 0.285 178 T C -0.550 174.023 174.700 -0.212 0.000 1.021 178 T CA -0.713 61.239 62.100 -0.246 0.000 1.042 178 T CB 1.916 70.635 68.868 -0.249 0.000 1.037 178 T HN 0.239 nan 8.240 nan 0.000 0.481 179 V N 3.489 123.298 119.914 -0.176 0.000 2.482 179 V HA 0.569 4.690 4.120 0.000 0.000 0.295 179 V C -0.708 175.315 176.094 -0.119 0.000 1.026 179 V CA -0.881 61.325 62.300 -0.157 0.000 0.856 179 V CB 1.348 33.049 31.823 -0.203 0.000 1.001 179 V HN 0.972 nan 8.190 nan 0.000 0.424 180 N N 2.094 120.746 118.700 -0.080 0.000 2.571 180 N HA 0.879 5.619 4.740 0.000 0.000 0.273 180 N C -0.785 174.723 175.510 -0.003 0.000 1.340 180 N CA -0.459 52.569 53.050 -0.037 0.000 0.789 180 N CB 2.769 41.238 38.487 -0.029 0.000 1.514 180 N HN 0.769 nan 8.380 nan 0.000 0.499 181 A N 0.432 123.267 122.820 0.025 0.000 2.454 181 A HA 0.793 5.113 4.320 0.000 0.000 0.302 181 A C -1.016 176.606 177.584 0.063 0.000 1.079 181 A CA -0.545 51.512 52.037 0.035 0.000 0.731 181 A CB 1.079 20.088 19.000 0.014 0.000 1.299 181 A HN 0.560 nan 8.150 nan 0.000 0.413 182 I N 1.166 121.769 120.570 0.055 0.000 2.436 182 I HA 0.546 4.716 4.170 0.000 0.000 0.289 182 I C 0.237 176.388 176.117 0.058 0.000 1.010 182 I CA -0.510 60.833 61.300 0.070 0.000 1.098 182 I CB 2.097 40.135 38.000 0.064 0.000 1.266 182 I HN 0.715 nan 8.210 nan 0.000 0.434 183 A N 8.464 131.338 122.820 0.090 0.000 2.316 183 A HA 0.759 5.079 4.320 0.000 0.000 0.324 183 A C -2.709 174.923 177.584 0.079 0.000 1.375 183 A CA -1.480 50.615 52.037 0.097 0.000 0.882 183 A CB 0.147 19.280 19.000 0.222 0.000 1.152 183 A HN 0.304 nan 8.150 nan 0.000 0.512 184 P HA 0.427 nan 4.420 nan 0.000 0.280 184 P C 0.080 177.385 177.300 0.009 0.000 1.272 184 P CA -0.418 62.690 63.100 0.014 0.000 0.819 184 P CB 1.099 32.789 31.700 -0.016 0.000 1.122 185 S N 0.111 115.809 115.700 -0.004 0.000 2.614 185 S HA 0.298 4.768 4.470 0.000 0.000 0.265 185 S C -0.092 174.469 174.600 -0.065 0.000 1.303 185 S CA -0.270 57.922 58.200 -0.013 0.000 1.000 185 S CB -0.071 63.123 63.200 -0.010 0.000 0.935 185 S HN 0.341 nan 8.310 nan 0.000 0.551 186 L N 3.838 125.008 121.223 -0.089 0.000 2.276 186 L HA 0.578 4.918 4.340 0.000 0.000 0.286 186 L C -0.327 176.463 176.870 -0.134 0.000 1.061 186 L CA -0.101 54.632 54.840 -0.178 0.000 0.807 186 L CB 0.496 42.414 42.059 -0.235 0.000 1.177 186 L HN 0.493 nan 8.230 nan 0.000 0.429 208 L N 1.584 122.811 121.223 0.007 0.000 2.509 208 L HA 0.297 4.637 4.340 0.000 0.000 0.222 208 L C 1.044 177.917 176.870 0.004 0.000 1.123 208 L CA 0.781 55.626 54.840 0.008 0.000 0.856 208 L CB -0.939 41.128 42.059 0.013 0.000 0.985 208 L HN 0.757 nan 8.230 nan 0.000 0.456 209 Q N -1.216 118.586 119.800 0.002 0.000 2.212 209 Q HA 0.465 4.805 4.340 0.000 0.000 0.238 209 Q C 0.978 176.975 176.000 -0.005 0.000 0.955 209 Q CA 0.132 55.934 55.803 -0.001 0.000 0.906 209 Q CB 1.612 30.349 28.738 -0.000 0.000 1.215 209 Q HN 0.108 nan 8.270 nan 0.000 0.478 210 A N 1.570 124.385 122.820 -0.009 0.000 1.975 210 A HA 0.112 4.432 4.320 0.000 0.000 0.215 210 A C 0.745 178.324 177.584 -0.009 0.000 1.170 210 A CA 0.583 52.614 52.037 -0.011 0.000 0.656 210 A CB 0.175 19.165 19.000 -0.016 0.000 0.821 210 A HN 0.643 nan 8.150 nan 0.000 0.449 211 I N 1.880 122.445 120.570 -0.008 0.000 2.306 211 I HA 0.208 4.378 4.170 0.000 0.000 0.288 211 I C -2.130 173.985 176.117 -0.004 0.000 1.036 211 I CA -2.082 59.214 61.300 -0.007 0.000 1.221 211 I CB 1.590 39.585 38.000 -0.008 0.000 1.385 211 I HN 0.078 nan 8.210 nan 0.000 0.472 212 P HA 0.053 nan 4.420 nan 0.000 0.237 212 P C -0.308 176.992 177.300 -0.001 0.000 1.701 212 P CA 0.230 63.329 63.100 -0.001 0.000 0.955 212 P CB -0.068 31.631 31.700 -0.001 0.000 1.937 213 R N 1.241 121.740 120.500 -0.001 0.000 2.673 213 R HA 0.434 4.774 4.340 0.000 0.000 0.281 213 R C -0.938 175.362 176.300 -0.001 0.000 0.991 213 R CA -1.152 54.948 56.100 -0.001 0.000 0.896 213 R CB 1.405 31.704 30.300 -0.002 0.000 1.201 213 R HN 0.058 nan 8.270 nan 0.000 0.457 214 L N 3.096 124.319 121.223 0.000 0.000 2.416 214 L HA 0.167 4.507 4.340 0.000 0.000 0.272 214 L C 0.027 176.896 176.870 -0.002 0.000 1.161 214 L CA 0.614 55.453 54.840 -0.000 0.000 0.845 214 L CB 1.090 43.149 42.059 0.001 0.000 1.119 214 L HN 0.630 nan 8.230 nan 0.000 0.464 215 Q N 3.838 123.636 119.800 -0.004 0.000 2.352 215 Q HA 0.525 4.865 4.340 0.000 0.000 0.260 215 Q C -1.135 174.860 176.000 -0.008 0.000 0.976 215 Q CA -0.460 55.340 55.803 -0.006 0.000 0.881 215 Q CB 1.022 29.754 28.738 -0.010 0.000 1.235 215 Q HN 0.654 nan 8.270 nan 0.000 0.419 216 V N 1.127 121.037 119.914 -0.007 0.000 2.925 216 V HA 0.411 4.531 4.120 0.000 0.000 0.311 216 V C -2.448 173.640 176.094 -0.009 0.000 1.104 216 V CA -1.994 60.301 62.300 -0.007 0.000 0.954 216 V CB 1.477 33.298 31.823 -0.004 0.000 1.022 216 V HN 0.676 nan 8.190 nan 0.000 0.427 217 P HA -0.192 nan 4.420 nan 0.000 0.219 217 P C 1.764 179.056 177.300 -0.013 0.000 1.158 217 P CA 1.825 64.915 63.100 -0.017 0.000 0.895 217 P CB 0.072 31.760 31.700 -0.020 0.000 0.792 218 L N -0.919 120.300 121.223 -0.007 0.000 2.261 218 L HA -0.197 4.143 4.340 0.000 0.000 0.216 218 L C 1.699 178.573 176.870 0.007 0.000 1.114 218 L CA 1.275 56.116 54.840 0.001 0.000 0.777 218 L CB -0.808 41.254 42.059 0.004 0.000 0.910 218 L HN 0.050 nan 8.230 nan 0.000 0.440 219 D N -0.301 120.102 120.400 0.005 0.000 2.264 219 D HA -0.099 4.541 4.640 0.000 0.000 0.208 219 D C 1.977 178.288 176.300 0.017 0.000 0.966 219 D CA 0.855 54.860 54.000 0.009 0.000 0.864 219 D CB 0.286 41.088 40.800 0.004 0.000 0.933 219 D HN 0.256 nan 8.370 nan 0.000 0.499 220 L N 0.615 121.847 121.223 0.015 0.000 2.513 220 L HA 0.031 4.371 4.340 0.000 0.000 0.222 220 L C 2.459 179.354 176.870 0.042 0.000 1.096 220 L CA 0.737 55.592 54.840 0.025 0.000 0.857 220 L CB -1.288 40.776 42.059 0.008 0.000 1.026 220 L HN 0.060 nan 8.230 nan 0.000 0.469 221 T N -2.793 111.781 114.554 0.034 0.000 2.867 221 T HA -0.090 4.260 4.350 0.000 0.000 0.268 221 T C 1.998 176.775 174.700 0.128 0.000 1.057 221 T CA 1.170 63.305 62.100 0.058 0.000 1.136 221 T CB -0.599 68.290 68.868 0.035 0.000 0.874 221 T HN 0.282 nan 8.240 nan 0.000 0.466 222 G N 1.237 110.098 108.800 0.102 0.000 2.402 222 G HA2 0.100 4.060 3.960 0.000 0.000 0.216 222 G HA3 0.100 4.060 3.960 0.000 0.000 0.216 222 G C 1.897 176.900 174.900 0.173 0.000 1.162 222 G CA 0.725 45.896 45.100 0.119 0.000 0.777 222 G HN 0.724 nan 8.290 nan 0.000 0.539 223 A N 1.141 124.055 122.820 0.157 0.000 1.898 223 A HA 0.331 4.651 4.320 0.000 0.000 0.216 223 A C 2.805 180.547 177.584 0.264 0.000 1.181 223 A CA 2.110 54.276 52.037 0.214 0.000 0.620 223 A CB -0.748 18.342 19.000 0.150 0.000 0.819 223 A HN 0.718 nan 8.150 nan 0.000 0.442 224 A N -0.032 122.930 122.820 0.237 0.000 1.877 224 A HA 0.154 4.474 4.320 0.000 0.000 0.216 224 A C 2.514 180.345 177.584 0.412 0.000 1.186 224 A CA 2.137 54.365 52.037 0.318 0.000 0.620 224 A CB -1.046 18.114 19.000 0.267 0.000 0.822 224 A HN 1.041 nan 8.150 nan 0.000 0.443 225 A N -1.071 122.003 122.820 0.424 0.000 1.902 225 A HA -0.020 4.300 4.320 0.000 0.000 0.217 225 A C 2.045 179.713 177.584 0.140 0.000 1.181 225 A CA 1.670 53.853 52.037 0.244 0.000 0.623 225 A CB -0.730 18.419 19.000 0.249 0.000 0.818 225 A HN 0.743 nan 8.150 nan 0.000 0.443 226 F N 0.796 120.786 119.950 0.067 0.000 2.075 226 F HA -0.145 4.382 4.527 0.000 0.000 0.297 226 F C 1.865 177.685 175.800 0.033 0.000 1.113 226 F CA 1.777 59.803 58.000 0.042 0.000 1.218 226 F CB -0.563 38.465 39.000 0.046 0.000 0.984 226 F HN 0.133 nan 8.300 nan 0.000 0.472 227 L N 0.107 121.224 121.223 -0.175 0.000 2.131 227 L HA -0.175 4.165 4.340 0.000 0.000 0.210 227 L C 2.599 179.332 176.870 -0.227 0.000 1.092 227 L CA 1.184 55.846 54.840 -0.297 0.000 0.759 227 L CB -1.104 40.922 42.059 -0.056 0.000 0.903 227 L HN 0.304 nan 8.230 nan 0.000 0.435 228 A N -0.695 122.040 122.820 -0.143 0.000 2.208 228 A HA 0.028 4.348 4.320 0.000 0.000 0.209 228 A C 1.416 178.957 177.584 -0.072 0.000 1.161 228 A CA 0.638 52.578 52.037 -0.162 0.000 0.782 228 A CB -0.297 18.479 19.000 -0.373 0.000 0.816 228 A HN 0.460 nan 8.150 nan 0.000 0.477 229 S N -1.024 114.617 115.700 -0.097 0.000 2.713 229 S HA 0.326 4.796 4.470 0.000 0.000 0.277 229 S C 0.073 174.692 174.600 0.031 0.000 1.168 229 S CA -0.313 57.884 58.200 -0.006 0.000 0.994 229 S CB 0.749 63.943 63.200 -0.011 0.000 1.054 229 S HN 0.158 nan 8.310 nan 0.000 0.555 230 D N -0.019 120.433 120.400 0.087 0.000 2.336 230 D HA 0.133 4.773 4.640 0.000 0.000 0.229 230 D C 0.215 176.541 176.300 0.045 0.000 1.061 230 D CA 0.339 54.404 54.000 0.108 0.000 0.875 230 D CB -0.147 40.728 40.800 0.126 0.000 0.904 230 D HN 0.473 nan 8.370 nan 0.000 0.525 231 D N -0.162 120.246 120.400 0.012 0.000 2.355 231 D HA 0.064 4.705 4.640 0.000 0.000 0.218 231 D C 0.938 177.220 176.300 -0.030 0.000 1.004 231 D CA 0.274 54.322 54.000 0.080 0.000 0.880 231 D CB 0.424 41.377 40.800 0.254 0.000 0.911 231 D HN 0.086 nan 8.370 nan 0.000 0.528 232 A N -0.075 122.584 122.820 -0.267 0.000 2.643 232 A HA 0.179 4.499 4.320 0.000 0.000 0.295 232 A C 1.626 179.112 177.584 -0.163 0.000 1.065 232 A CA 0.014 51.827 52.037 -0.373 0.000 0.986 232 A CB -0.057 18.382 19.000 -0.935 0.000 1.212 232 A HN 0.038 nan 8.150 nan 0.000 0.516 233 S N -1.170 114.509 115.700 -0.036 0.000 2.447 233 S HA -0.045 4.425 4.470 0.000 0.000 0.233 233 S C 1.008 175.663 174.600 0.091 0.000 1.006 233 S CA 1.039 59.242 58.200 0.006 0.000 0.957 233 S CB -0.443 62.802 63.200 0.075 0.000 0.773 233 S HN 0.453 nan 8.310 nan 0.000 0.507 234 F N 1.769 121.682 119.950 -0.062 0.000 2.641 234 F HA 0.542 5.069 4.527 0.000 0.000 0.302 234 F C -0.081 175.693 175.800 -0.043 0.000 1.098 234 F CA -1.677 56.298 58.000 -0.042 0.000 1.318 234 F CB 0.135 39.127 39.000 -0.013 0.000 1.035 234 F HN 0.082 nan 8.300 nan 0.000 0.551 235 I N 0.559 121.093 120.570 -0.061 0.000 2.355 235 I HA 0.317 4.487 4.170 0.000 0.000 0.288 235 I C -0.025 176.006 176.117 -0.143 0.000 0.999 235 I CA -0.265 60.974 61.300 -0.102 0.000 1.163 235 I CB 1.563 39.536 38.000 -0.046 0.000 1.316 235 I HN -0.153 nan 8.210 nan 0.000 0.454 236 T N 3.203 117.662 114.554 -0.158 0.000 2.889 236 T HA 0.545 4.895 4.350 0.000 0.000 0.315 236 T C 0.412 175.043 174.700 -0.115 0.000 1.291 236 T CA 0.380 62.393 62.100 -0.145 0.000 1.028 236 T CB 1.594 70.357 68.868 -0.175 0.000 1.235 236 T HN 0.939 nan 8.240 nan 0.000 0.491 237 G N 2.350 111.092 108.800 -0.097 0.000 2.148 237 G HA2 -0.175 3.785 3.960 0.000 0.000 0.254 237 G HA3 -0.175 3.785 3.960 0.000 0.000 0.254 237 G C -0.044 174.842 174.900 -0.022 0.000 0.981 237 G CA 0.367 45.425 45.100 -0.071 0.000 0.670 237 G HN 0.739 nan 8.290 nan 0.000 0.528 238 Q N 0.105 119.901 119.800 -0.006 0.000 2.205 238 Q HA 0.668 5.008 4.340 0.000 0.000 0.249 238 Q C -0.227 175.826 176.000 0.089 0.000 0.948 238 Q CA -0.088 55.747 55.803 0.053 0.000 0.895 238 Q CB 1.521 30.290 28.738 0.052 0.000 1.249 238 Q HN 0.197 nan 8.270 nan 0.000 0.458 239 T N 1.936 116.593 114.554 0.171 0.000 2.815 239 T HA 0.413 4.763 4.350 0.000 0.000 0.289 239 T C -0.746 174.109 174.700 0.259 0.000 1.000 239 T CA -0.520 61.698 62.100 0.196 0.000 0.958 239 T CB 0.581 69.591 68.868 0.236 0.000 0.944 239 T HN 0.273 nan 8.240 nan 0.000 0.442 240 L N 4.150 125.487 121.223 0.190 0.000 2.280 240 L HA 0.782 5.122 4.340 0.000 0.000 0.287 240 L C -0.032 176.935 176.870 0.162 0.000 1.023 240 L CA -0.664 54.286 54.840 0.184 0.000 0.819 240 L CB 0.393 42.542 42.059 0.150 0.000 1.212 240 L HN 0.711 nan 8.230 nan 0.000 0.420 241 A N 5.261 128.186 122.820 0.176 0.000 2.309 241 A HA 0.615 4.935 4.320 0.000 0.000 0.290 241 A C -0.597 177.028 177.584 0.068 0.000 1.206 241 A CA -0.408 51.695 52.037 0.110 0.000 0.850 241 A CB 0.354 19.382 19.000 0.046 0.000 1.118 241 A HN 0.569 nan 8.150 nan 0.000 0.523 242 V N 4.446 124.396 119.914 0.059 0.000 2.289 242 V HA 0.340 4.460 4.120 0.000 0.000 0.272 242 V C -0.549 175.561 176.094 0.027 0.000 1.026 242 V CA -0.147 62.175 62.300 0.037 0.000 0.807 242 V CB 0.735 32.582 31.823 0.039 0.000 1.044 242 V HN 1.005 nan 8.190 nan 0.000 0.443 243 D N 2.308 122.719 120.400 0.018 0.000 2.740 243 D HA 0.187 4.827 4.640 0.000 0.000 0.305 243 D C 1.060 177.362 176.300 0.004 0.000 1.583 243 D CA 0.311 54.319 54.000 0.013 0.000 0.790 243 D CB 0.384 41.199 40.800 0.024 0.000 1.187 243 D HN 0.716 nan 8.370 nan 0.000 0.447 244 G N 0.229 109.029 108.800 -0.001 0.000 2.153 244 G HA2 0.003 3.963 3.960 0.000 0.000 0.252 244 G HA3 0.003 3.963 3.960 0.000 0.000 0.252 244 G C 1.135 176.029 174.900 -0.010 0.000 0.994 244 G CA 0.515 45.611 45.100 -0.005 0.000 0.698 244 G HN 1.489 nan 8.290 nan 0.000 0.521 245 G N -1.374 107.418 108.800 -0.013 0.000 2.212 245 G HA2 -0.138 3.822 3.960 0.000 0.000 0.255 245 G HA3 -0.138 3.822 3.960 0.000 0.000 0.255 245 G C 0.765 175.652 174.900 -0.022 0.000 1.062 245 G CA 1.427 46.514 45.100 -0.023 0.000 0.815 245 G HN 1.529 nan 8.290 nan 0.000 0.497 246 M N -0.278 119.314 119.600 -0.014 0.000 2.240 246 M HA 0.321 4.801 4.480 0.000 0.000 0.257 246 M C 1.762 178.049 176.300 -0.021 0.000 1.107 246 M CA 1.557 56.852 55.300 -0.008 0.000 1.169 246 M CB 0.084 32.688 32.600 0.008 0.000 1.307 246 M HN 0.713 nan 8.290 nan 0.000 0.447 247 V N 0.837 120.734 119.914 -0.028 0.000 2.834 247 V HA 0.510 4.630 4.120 0.000 0.000 0.301 247 V C -0.853 175.153 176.094 -0.146 0.000 1.066 247 V CA -0.759 61.491 62.300 -0.084 0.000 1.052 247 V CB 1.000 32.763 31.823 -0.100 0.000 1.021 247 V HN 0.467 nan 8.190 nan 0.000 0.480 248 R N 2.285 122.666 120.500 -0.198 0.000 2.575 248 R HA 0.753 5.093 4.340 0.000 0.000 0.293 248 R C -0.668 175.472 176.300 -0.268 0.000 0.983 248 R CA -0.425 55.558 56.100 -0.196 0.000 0.887 248 R CB 1.807 32.028 30.300 -0.132 0.000 1.184 248 R HN 1.231 nan 8.270 nan 0.000 0.445 249 H N 0.000 118.816 119.070 -0.423 0.000 2.539 249 H HA 0.000 4.556 4.556 0.000 0.000 0.296 249 H CA 0.000 55.812 56.048 -0.394 0.000 1.023 249 H CB 0.000 29.298 29.762 -0.773 0.000 1.292 249 H HN 0.000 nan 8.280 nan 0.000 0.496