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 3tdt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQQLQNVIES AFERRADITP ANVDTVTREA VNQVIGLLDS GALRVAEKID DATA SEQUENCE GQWVTHQWLK KAVLLSFRIN DNKVMDGAET RYYDKVPMKF ADYDEARFQK DATA SEQUENCE EGFRVVPPAT VRQGAFIARN TVLMPSYVNI GAYVDEGTMV DTWATVGSCA DATA SEQUENCE QIGKNVHLSG GVGIGGVLEP LQANPTIIED NCFIGARSEV VEGVIVEEGS DATA SEQUENCE VISMGVYLGQ STRIYDRETG EIHYGRVPAG SVVVSGNLPS KDGSYSLYCA DATA SEQUENCE VIVKKVDAKT RGKVGINELL RTID 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.197 176.300 -0.172 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 Q N 1.987 121.686 119.800 -0.168 0.000 2.061 2 Q HA -0.162 3.873 4.340 -0.508 0.000 0.204 2 Q C 1.581 177.490 176.000 -0.153 0.000 0.984 2 Q CA 2.632 58.318 55.803 -0.195 0.000 0.846 2 Q CB -0.745 27.910 28.738 -0.139 0.000 0.902 2 Q HN 0.860 nan 8.270 nan 0.000 0.421 3 Q N -0.627 119.118 119.800 -0.092 0.000 2.248 3 Q HA -0.061 3.974 4.340 -0.508 0.000 0.208 3 Q C 2.196 178.168 176.000 -0.047 0.000 0.984 3 Q CA 1.442 57.211 55.803 -0.057 0.000 0.875 3 Q CB -0.122 28.598 28.738 -0.031 0.000 0.910 3 Q HN 0.692 nan 8.270 nan 0.000 0.433 4 L N -0.706 120.486 121.223 -0.052 0.000 2.200 4 L HA -0.080 3.955 4.340 -0.508 0.000 0.200 4 L C 2.514 179.354 176.870 -0.049 0.000 1.072 4 L CA 0.550 55.395 54.840 0.008 0.000 0.787 4 L CB -0.384 41.735 42.059 0.100 0.000 0.957 4 L HN 0.227 nan 8.230 nan 0.000 0.459 5 Q N 0.534 120.149 119.800 -0.310 0.000 2.135 5 Q HA -0.236 3.800 4.340 -0.508 0.000 0.204 5 Q C 1.924 177.753 176.000 -0.285 0.000 0.981 5 Q CA 1.684 57.111 55.803 -0.627 0.000 0.856 5 Q CB 0.106 28.068 28.738 -1.294 0.000 0.902 5 Q HN 0.432 nan 8.270 nan 0.000 0.425 6 N N -0.251 118.328 118.700 -0.201 0.000 2.043 6 N HA -0.159 4.277 4.740 -0.508 0.000 0.193 6 N C 1.842 177.331 175.510 -0.034 0.000 1.037 6 N CA 1.611 54.597 53.050 -0.108 0.000 0.851 6 N CB -0.474 37.961 38.487 -0.087 0.000 1.027 6 N HN 0.108 nan 8.380 nan 0.000 0.422 7 V N 1.999 121.908 119.914 -0.010 0.000 2.287 7 V HA -0.204 3.611 4.120 -0.508 0.000 0.248 7 V C 2.325 178.462 176.094 0.072 0.000 1.053 7 V CA 1.095 63.413 62.300 0.031 0.000 1.027 7 V CB -0.395 31.449 31.823 0.036 0.000 0.646 7 V HN 0.203 nan 8.190 nan 0.000 0.447 8 I N 0.332 120.962 120.570 0.100 0.000 2.163 8 I HA -0.233 3.632 4.170 -0.508 0.000 0.243 8 I C 2.506 178.733 176.117 0.183 0.000 1.085 8 I CA 1.661 63.067 61.300 0.177 0.000 1.347 8 I CB -1.349 36.831 38.000 0.300 0.000 1.044 8 I HN 0.472 nan 8.210 nan 0.000 0.408 9 E N 0.146 120.418 120.200 0.121 0.000 2.268 9 E HA -0.103 3.942 4.350 -0.508 0.000 0.195 9 E C 2.231 178.912 176.600 0.135 0.000 0.995 9 E CA 1.077 57.549 56.400 0.121 0.000 0.836 9 E CB 0.019 29.741 29.700 0.038 0.000 0.763 9 E HN 0.405 nan 8.360 nan 0.000 0.491 10 S N 0.892 116.651 115.700 0.098 0.000 2.362 10 S HA -0.048 4.117 4.470 -0.508 0.000 0.221 10 S C 2.188 176.849 174.600 0.102 0.000 1.032 10 S CA 0.742 58.990 58.200 0.080 0.000 0.973 10 S CB -0.087 63.142 63.200 0.048 0.000 0.849 10 S HN 0.357 nan 8.310 nan 0.000 0.465 11 A N 1.270 124.160 122.820 0.116 0.000 1.902 11 A HA -0.086 3.929 4.320 -0.508 0.000 0.217 11 A C 1.877 179.542 177.584 0.136 0.000 1.181 11 A CA 1.413 53.516 52.037 0.111 0.000 0.623 11 A CB -0.994 18.073 19.000 0.112 0.000 0.818 11 A HN 0.449 nan 8.150 nan 0.000 0.443 12 F N 1.318 121.304 119.950 0.059 0.000 2.154 12 F HA -0.187 4.035 4.527 -0.509 0.000 0.301 12 F C 2.657 178.486 175.800 0.049 0.000 1.087 12 F CA 2.330 60.367 58.000 0.062 0.000 1.274 12 F CB -0.528 38.520 39.000 0.080 0.000 1.009 12 F HN 0.395 nan 8.300 nan 0.000 0.485 13 E N 0.768 121.035 120.200 0.113 0.000 2.153 13 E HA -0.178 3.867 4.350 -0.508 0.000 0.194 13 E C 1.993 178.557 176.600 -0.060 0.000 0.988 13 E CA 1.554 57.972 56.400 0.029 0.000 0.811 13 E CB -0.884 28.862 29.700 0.077 0.000 0.746 13 E HN 0.640 nan 8.360 nan 0.000 0.466 14 R N -0.108 120.364 120.500 -0.047 0.000 2.388 14 R HA 0.176 4.211 4.340 -0.508 0.000 0.247 14 R C 2.288 178.535 176.300 -0.087 0.000 0.931 14 R CA 0.321 56.390 56.100 -0.051 0.000 1.082 14 R CB 0.095 30.387 30.300 -0.014 0.000 1.135 14 R HN 0.532 nan 8.270 nan 0.000 0.525 15 R N 0.999 121.391 120.500 -0.181 0.000 2.159 15 R HA -0.227 3.808 4.340 -0.508 0.000 0.249 15 R C 1.922 178.153 176.300 -0.116 0.000 1.136 15 R CA 2.005 57.984 56.100 -0.201 0.000 0.951 15 R CB -0.825 29.200 30.300 -0.457 0.000 0.876 15 R HN 0.152 nan 8.270 nan 0.000 0.440 16 A N 1.232 123.981 122.820 -0.117 0.000 2.070 16 A HA -0.137 3.878 4.320 -0.508 0.000 0.220 16 A C 1.331 178.891 177.584 -0.040 0.000 1.159 16 A CA 1.668 53.663 52.037 -0.070 0.000 0.656 16 A CB -0.222 18.738 19.000 -0.066 0.000 0.800 16 A HN 0.529 nan 8.150 nan 0.000 0.453 17 D N -0.874 119.505 120.400 -0.036 0.000 2.369 17 D HA 0.212 4.547 4.640 -0.508 0.000 0.211 17 D C 0.031 176.326 176.300 -0.009 0.000 1.077 17 D CA 0.074 54.063 54.000 -0.018 0.000 0.842 17 D CB 0.376 41.166 40.800 -0.016 0.000 0.947 17 D HN 0.409 nan 8.370 nan 0.000 0.509 18 I N 1.575 122.139 120.570 -0.010 0.000 2.396 18 I HA 0.129 3.994 4.170 -0.508 0.000 0.292 18 I C 0.693 176.816 176.117 0.011 0.000 0.999 18 I CA -0.091 61.211 61.300 0.003 0.000 1.310 18 I CB 1.652 39.657 38.000 0.007 0.000 1.404 18 I HN -0.154 nan 8.210 nan 0.000 0.496 19 T N 1.846 116.409 114.554 0.014 0.000 2.865 19 T HA 0.419 4.464 4.350 -0.508 0.000 0.294 19 T C -2.444 172.267 174.700 0.018 0.000 1.119 19 T CA -1.882 60.230 62.100 0.019 0.000 1.007 19 T CB 1.962 70.841 68.868 0.017 0.000 1.225 19 T HN 0.156 nan 8.240 nan 0.000 0.515 20 P HA 0.093 nan 4.420 nan 0.000 0.222 20 P C 1.217 178.525 177.300 0.013 0.000 1.147 20 P CA 1.052 64.160 63.100 0.013 0.000 0.790 20 P CB -0.132 31.575 31.700 0.011 0.000 0.780 21 A N 0.532 123.362 122.820 0.015 0.000 1.956 21 A HA -0.078 3.937 4.320 -0.508 0.000 0.212 21 A C 1.907 179.498 177.584 0.013 0.000 1.188 21 A CA 1.194 53.239 52.037 0.014 0.000 0.675 21 A CB -1.063 17.947 19.000 0.016 0.000 0.845 21 A HN 0.258 nan 8.150 nan 0.000 0.455 22 N N -0.052 118.656 118.700 0.012 0.000 2.422 22 N HA 0.012 4.447 4.740 -0.508 0.000 0.181 22 N C 0.387 175.904 175.510 0.012 0.000 1.080 22 N CA 0.544 53.601 53.050 0.011 0.000 0.893 22 N CB -0.752 37.741 38.487 0.010 0.000 0.973 22 N HN 0.201 nan 8.380 nan 0.000 0.456 23 V N 2.955 122.877 119.914 0.014 0.000 2.599 23 V HA 0.005 3.820 4.120 -0.508 0.000 0.300 23 V C -0.071 176.032 176.094 0.015 0.000 1.034 23 V CA -0.614 61.695 62.300 0.016 0.000 1.115 23 V CB -0.042 31.792 31.823 0.018 0.000 0.934 23 V HN 0.471 nan 8.190 nan 0.000 0.485 24 D N 3.934 124.343 120.400 0.016 0.000 2.341 24 D HA 0.014 4.349 4.640 -0.508 0.000 0.245 24 D C 1.214 177.523 176.300 0.015 0.000 1.106 24 D CA 0.334 54.342 54.000 0.014 0.000 0.905 24 D CB 1.585 42.394 40.800 0.015 0.000 1.202 24 D HN 0.731 nan 8.370 nan 0.000 0.426 25 T N -0.830 113.732 114.554 0.013 0.000 2.849 25 T HA -0.174 3.872 4.350 -0.508 0.000 0.270 25 T C 1.869 176.578 174.700 0.015 0.000 1.066 25 T CA 1.048 63.156 62.100 0.012 0.000 1.130 25 T CB -0.516 68.358 68.868 0.010 0.000 0.864 25 T HN 0.307 nan 8.240 nan 0.000 0.481 26 V N 1.670 121.593 119.914 0.016 0.000 2.307 26 V HA -0.148 3.667 4.120 -0.508 0.000 0.245 26 V C 3.074 179.183 176.094 0.026 0.000 1.045 26 V CA 2.298 64.609 62.300 0.018 0.000 1.024 26 V CB -1.184 30.649 31.823 0.017 0.000 0.651 26 V HN 0.567 nan 8.190 nan 0.000 0.449 27 T N -0.462 114.110 114.554 0.030 0.000 2.777 27 T HA -0.196 3.849 4.350 -0.508 0.000 0.266 27 T C 2.025 176.748 174.700 0.038 0.000 1.040 27 T CA 1.705 63.830 62.100 0.041 0.000 1.141 27 T CB -0.232 68.662 68.868 0.045 0.000 0.868 27 T HN 0.386 nan 8.240 nan 0.000 0.444 28 R N 1.133 121.649 120.500 0.027 0.000 2.094 28 R HA -0.150 3.885 4.340 -0.508 0.000 0.239 28 R C 2.289 178.599 176.300 0.018 0.000 1.137 28 R CA 1.934 58.045 56.100 0.019 0.000 0.943 28 R CB -0.171 30.136 30.300 0.012 0.000 0.850 28 R HN 0.463 nan 8.270 nan 0.000 0.433 29 E N -0.344 119.867 120.200 0.018 0.000 2.077 29 E HA -0.194 3.851 4.350 -0.508 0.000 0.193 29 E C 1.958 178.574 176.600 0.026 0.000 0.989 29 E CA 1.179 57.589 56.400 0.018 0.000 0.800 29 E CB -0.116 29.594 29.700 0.015 0.000 0.746 29 E HN 0.519 nan 8.360 nan 0.000 0.452 30 A N 0.770 123.611 122.820 0.036 0.000 1.877 30 A HA -0.153 3.862 4.320 -0.508 0.000 0.216 30 A C 2.493 180.114 177.584 0.063 0.000 1.186 30 A CA 1.237 53.306 52.037 0.052 0.000 0.620 30 A CB -0.721 18.316 19.000 0.062 0.000 0.822 30 A HN 0.125 nan 8.150 nan 0.000 0.443 31 V N 1.029 120.977 119.914 0.057 0.000 2.343 31 V HA -0.268 3.547 4.120 -0.508 0.000 0.247 31 V C 2.322 178.431 176.094 0.026 0.000 1.051 31 V CA 2.181 64.513 62.300 0.054 0.000 1.036 31 V CB -1.013 30.838 31.823 0.048 0.000 0.654 31 V HN 0.548 nan 8.190 nan 0.000 0.451 32 N N -0.159 118.549 118.700 0.013 0.000 2.149 32 N HA -0.174 4.261 4.740 -0.508 0.000 0.188 32 N C 1.910 177.424 175.510 0.006 0.000 1.019 32 N CA 1.198 54.247 53.050 -0.002 0.000 0.857 32 N CB -0.327 38.157 38.487 -0.005 0.000 0.997 32 N HN 0.490 nan 8.380 nan 0.000 0.426 33 Q N 0.374 120.187 119.800 0.022 0.000 2.079 33 Q HA -0.020 4.015 4.340 -0.508 0.000 0.200 33 Q C 2.231 178.250 176.000 0.032 0.000 0.974 33 Q CA 0.746 56.565 55.803 0.027 0.000 0.840 33 Q CB -0.503 28.258 28.738 0.038 0.000 0.898 33 Q HN 0.216 nan 8.270 nan 0.000 0.430 34 V N 1.538 121.478 119.914 0.045 0.000 2.343 34 V HA -0.232 3.583 4.120 -0.508 0.000 0.247 34 V C 2.329 178.421 176.094 -0.003 0.000 1.051 34 V CA 1.167 63.490 62.300 0.038 0.000 1.036 34 V CB -0.491 31.366 31.823 0.057 0.000 0.654 34 V HN 0.281 nan 8.190 nan 0.000 0.451 35 I N 1.124 121.688 120.570 -0.010 0.000 2.361 35 I HA -0.152 3.713 4.170 -0.508 0.000 0.251 35 I C 2.569 178.677 176.117 -0.016 0.000 1.133 35 I CA 1.929 63.212 61.300 -0.027 0.000 1.413 35 I CB -1.855 36.118 38.000 -0.045 0.000 1.073 35 I HN 0.396 nan 8.210 nan 0.000 0.424 36 G N 0.644 109.441 108.800 -0.005 0.000 2.422 36 G HA2 -0.138 3.517 3.960 -0.508 0.000 0.218 36 G HA3 -0.138 3.517 3.960 -0.508 0.000 0.218 36 G C 1.838 176.746 174.900 0.014 0.000 1.140 36 G CA 0.179 45.281 45.100 0.004 0.000 0.775 36 G HN 0.312 nan 8.290 nan 0.000 0.545 37 L N -0.213 121.017 121.223 0.012 0.000 2.109 37 L HA 0.098 4.133 4.340 -0.508 0.000 0.207 37 L C 2.817 179.691 176.870 0.005 0.000 1.086 37 L CA 0.356 55.203 54.840 0.011 0.000 0.760 37 L CB -0.257 41.812 42.059 0.017 0.000 0.910 37 L HN 0.179 nan 8.230 nan 0.000 0.437 38 L N -0.462 120.762 121.223 0.003 0.000 2.056 38 L HA -0.225 3.810 4.340 -0.508 0.000 0.207 38 L C 2.156 179.060 176.870 0.056 0.000 1.078 38 L CA 1.293 56.145 54.840 0.019 0.000 0.749 38 L CB -0.479 41.579 42.059 -0.001 0.000 0.901 38 L HN 0.265 nan 8.230 nan 0.000 0.433 39 D N -0.146 120.279 120.400 0.041 0.000 2.149 39 D HA -0.205 4.130 4.640 -0.508 0.000 0.198 39 D C 2.139 178.541 176.300 0.170 0.000 0.990 39 D CA 1.534 55.572 54.000 0.063 0.000 0.839 39 D CB 0.165 40.978 40.800 0.022 0.000 0.948 39 D HN 0.287 nan 8.370 nan 0.000 0.460 40 S N -1.984 113.789 115.700 0.123 0.000 2.548 40 S HA 0.285 4.451 4.470 -0.508 0.000 0.215 40 S C 1.791 176.367 174.600 -0.041 0.000 0.976 40 S CA 0.551 58.837 58.200 0.144 0.000 0.908 40 S CB 0.437 63.676 63.200 0.066 0.000 0.781 40 S HN 0.456 nan 8.310 nan 0.000 0.519 41 G N 0.770 109.430 108.800 -0.233 0.000 2.179 41 G HA2 -0.272 3.383 3.960 -0.508 0.000 0.260 41 G HA3 -0.272 3.383 3.960 -0.508 0.000 0.260 41 G C 1.036 175.749 174.900 -0.312 0.000 0.977 41 G CA 0.166 44.806 45.100 -0.766 0.000 0.641 41 G HN 1.176 nan 8.290 nan 0.000 0.533 42 A N -0.752 121.983 122.820 -0.142 0.000 1.972 42 A HA 0.522 4.538 4.320 -0.508 0.000 0.219 42 A C 1.254 178.822 177.584 -0.027 0.000 1.169 42 A CA 1.522 53.522 52.037 -0.062 0.000 0.635 42 A CB 0.007 18.993 19.000 -0.024 0.000 0.810 42 A HN 0.831 nan 8.150 nan 0.000 0.446 43 L N -1.068 120.145 121.223 -0.016 0.000 2.333 43 L HA 0.578 4.613 4.340 -0.508 0.000 0.263 43 L C -0.170 176.720 176.870 0.033 0.000 1.014 43 L CA -1.077 53.768 54.840 0.008 0.000 0.820 43 L CB 2.082 44.136 42.059 -0.009 0.000 1.352 43 L HN 0.508 nan 8.230 nan 0.000 0.421 44 R N 0.484 121.012 120.500 0.047 0.000 2.626 44 R HA 0.436 4.471 4.340 -0.508 0.000 0.274 44 R C -0.465 175.853 176.300 0.030 0.000 1.031 44 R CA -0.826 55.306 56.100 0.054 0.000 0.898 44 R CB 1.492 31.770 30.300 -0.037 0.000 1.222 44 R HN 0.257 nan 8.270 nan 0.000 0.455 45 V N 0.621 120.527 119.914 -0.013 0.000 2.490 45 V HA -0.025 3.791 4.120 -0.508 0.000 0.250 45 V C 0.959 176.968 176.094 -0.141 0.000 1.061 45 V CA 2.111 64.368 62.300 -0.071 0.000 1.064 45 V CB -0.626 31.155 31.823 -0.070 0.000 0.670 45 V HN 0.822 nan 8.190 nan 0.000 0.461 46 A N 0.108 122.865 122.820 -0.105 0.000 2.515 46 A HA 0.768 4.783 4.320 -0.508 0.000 0.298 46 A C -0.611 177.004 177.584 0.052 0.000 1.059 46 A CA -0.578 51.404 52.037 -0.092 0.000 0.698 46 A CB 1.639 20.649 19.000 0.016 0.000 1.289 46 A HN 0.420 nan 8.150 nan 0.000 0.404 47 E N 0.709 120.918 120.200 0.016 0.000 2.390 47 E HA 0.552 4.597 4.350 -0.508 0.000 0.277 47 E C -1.297 175.064 176.600 -0.399 0.000 0.939 47 E CA -0.958 55.383 56.400 -0.099 0.000 0.769 47 E CB 1.622 31.253 29.700 -0.115 0.000 1.251 47 E HN 0.434 nan 8.360 nan 0.000 0.450 48 K N 2.591 122.477 120.400 -0.857 0.000 2.248 48 K HA 0.381 4.396 4.320 -0.508 0.000 0.281 48 K C -0.899 175.410 176.600 -0.486 0.000 1.054 48 K CA -0.509 55.169 56.287 -1.014 0.000 0.903 48 K CB 0.689 32.300 32.500 -1.481 0.000 1.077 48 K HN 0.417 nan 8.250 nan 0.000 0.474 49 I N 3.830 124.199 120.570 -0.334 0.000 2.499 49 I HA 0.176 4.041 4.170 -0.508 0.000 0.288 49 I C -0.670 175.356 176.117 -0.151 0.000 1.048 49 I CA -0.614 60.574 61.300 -0.185 0.000 1.062 49 I CB 1.726 39.666 38.000 -0.101 0.000 1.238 49 I HN 0.787 nan 8.210 nan 0.000 0.426 50 D N 4.690 125.017 120.400 -0.122 0.000 2.751 50 D HA -0.176 4.160 4.640 -0.508 0.000 0.233 50 D C 1.194 177.439 176.300 -0.091 0.000 1.149 50 D CA 1.750 55.698 54.000 -0.086 0.000 0.682 50 D CB -1.117 39.650 40.800 -0.054 0.000 1.068 50 D HN 1.188 nan 8.370 nan 0.000 0.429 51 G N -2.192 106.527 108.800 -0.135 0.000 2.160 51 G HA2 0.029 3.685 3.960 -0.508 0.000 0.251 51 G HA3 0.029 3.685 3.960 -0.508 0.000 0.251 51 G C 0.199 175.033 174.900 -0.109 0.000 1.008 51 G CA 1.297 46.326 45.100 -0.117 0.000 0.724 51 G HN 1.205 nan 8.290 nan 0.000 0.514 52 Q N -1.433 118.268 119.800 -0.165 0.000 2.331 52 Q HA 0.608 4.643 4.340 -0.508 0.000 0.272 52 Q C -0.603 175.274 176.000 -0.204 0.000 1.062 52 Q CA -0.717 55.028 55.803 -0.097 0.000 0.806 52 Q CB 0.941 29.664 28.738 -0.024 0.000 1.312 52 Q HN 0.787 nan 8.270 nan 0.000 0.431 53 W N 1.804 123.081 121.300 -0.039 0.000 2.311 53 W HA 0.512 4.870 4.660 -0.504 0.000 0.310 53 W C 0.499 176.972 176.519 -0.076 0.000 1.274 53 W CA -0.015 57.290 57.345 -0.066 0.000 1.215 53 W CB 1.617 31.039 29.460 -0.063 0.000 1.227 53 W HN 0.846 nan 8.180 nan 0.000 0.523 54 V N 1.526 121.486 119.914 0.075 0.000 2.628 54 V HA 0.710 4.525 4.120 -0.508 0.000 0.306 54 V C -0.294 175.734 176.094 -0.111 0.000 1.045 54 V CA -0.678 61.621 62.300 -0.001 0.000 0.905 54 V CB 1.632 33.442 31.823 -0.022 0.000 0.997 54 V HN 0.385 nan 8.190 nan 0.000 0.436 55 T N 4.616 119.121 114.554 -0.082 0.000 2.767 55 T HA 0.459 4.504 4.350 -0.508 0.000 0.284 55 T C -0.516 174.127 174.700 -0.095 0.000 0.973 55 T CA -0.087 61.931 62.100 -0.136 0.000 0.996 55 T CB 0.229 69.070 68.868 -0.044 0.000 0.927 55 T HN 0.816 nan 8.240 nan 0.000 0.456 56 H N 4.127 123.188 119.070 -0.015 0.000 3.008 56 H HA 0.174 4.425 4.556 -0.508 0.000 0.268 56 H C 1.293 176.538 175.328 -0.139 0.000 1.323 56 H CA -0.572 55.453 56.048 -0.038 0.000 1.401 56 H CB 0.566 30.223 29.762 -0.176 0.000 1.556 56 H HN 0.544 nan 8.280 nan 0.000 0.502 57 Q N 1.996 121.861 119.800 0.108 0.000 2.197 57 Q HA -0.168 3.867 4.340 -0.508 0.000 0.207 57 Q C 2.068 178.049 176.000 -0.032 0.000 0.984 57 Q CA 1.128 56.940 55.803 0.015 0.000 0.869 57 Q CB -0.108 28.652 28.738 0.037 0.000 0.906 57 Q HN 0.813 nan 8.270 nan 0.000 0.426 58 W N -0.091 121.176 121.300 -0.055 0.000 2.595 58 W HA 0.008 4.365 4.660 -0.505 0.000 0.257 58 W C 1.166 177.650 176.519 -0.058 0.000 1.267 58 W CA 0.192 57.477 57.345 -0.098 0.000 1.300 58 W CB -0.901 28.515 29.460 -0.073 0.000 1.120 58 W HN 0.033 nan 8.180 nan 0.000 0.618 59 L N 1.152 121.777 121.223 -0.997 0.000 2.179 59 L HA -0.080 3.955 4.340 -0.508 0.000 0.208 59 L C 2.866 179.543 176.870 -0.322 0.000 1.096 59 L CA 1.308 55.668 54.840 -0.800 0.000 0.779 59 L CB -0.686 40.932 42.059 -0.735 0.000 0.922 59 L HN -0.113 nan 8.230 nan 0.000 0.443 60 K N 0.589 120.847 120.400 -0.238 0.000 2.057 60 K HA -0.179 3.836 4.320 -0.508 0.000 0.207 60 K C 2.112 178.656 176.600 -0.094 0.000 1.049 60 K CA 1.257 57.470 56.287 -0.123 0.000 0.931 60 K CB 0.144 32.582 32.500 -0.103 0.000 0.714 60 K HN 0.182 nan 8.250 nan 0.000 0.440 61 K N -0.013 120.268 120.400 -0.198 0.000 2.032 61 K HA -0.148 3.867 4.320 -0.508 0.000 0.209 61 K C 2.142 178.778 176.600 0.061 0.000 1.048 61 K CA 1.350 57.486 56.287 -0.251 0.000 0.927 61 K CB -0.178 31.997 32.500 -0.541 0.000 0.712 61 K HN 0.163 nan 8.250 nan 0.000 0.441 62 A N 1.111 123.946 122.820 0.024 0.000 1.908 62 A HA -0.135 3.880 4.320 -0.508 0.000 0.218 62 A C 2.393 180.022 177.584 0.075 0.000 1.181 62 A CA 1.475 53.555 52.037 0.071 0.000 0.627 62 A CB -0.681 18.325 19.000 0.010 0.000 0.818 62 A HN 0.078 nan 8.150 nan 0.000 0.445 63 V N -0.146 119.798 119.914 0.051 0.000 2.261 63 V HA -0.279 3.536 4.120 -0.508 0.000 0.246 63 V C 2.576 178.818 176.094 0.245 0.000 1.047 63 V CA 2.090 64.450 62.300 0.101 0.000 1.015 63 V CB -0.807 31.067 31.823 0.084 0.000 0.642 63 V HN 0.570 nan 8.190 nan 0.000 0.446 64 L N -0.792 120.592 121.223 0.268 0.000 2.013 64 L HA -0.230 3.805 4.340 -0.508 0.000 0.212 64 L C 2.351 179.441 176.870 0.366 0.000 1.073 64 L CA 1.721 56.776 54.840 0.359 0.000 0.753 64 L CB -0.530 41.755 42.059 0.375 0.000 0.890 64 L HN 0.278 nan 8.230 nan 0.000 0.432 65 L N -0.734 120.662 121.223 0.288 0.000 2.191 65 L HA -0.177 3.858 4.340 -0.508 0.000 0.212 65 L C 2.726 179.673 176.870 0.128 0.000 1.103 65 L CA 1.178 56.143 54.840 0.207 0.000 0.769 65 L CB -0.590 41.591 42.059 0.204 0.000 0.908 65 L HN 0.409 nan 8.230 nan 0.000 0.438 66 S N -0.425 115.319 115.700 0.072 0.000 2.419 66 S HA -0.172 3.994 4.470 -0.508 0.000 0.235 66 S C 1.669 176.161 174.600 -0.181 0.000 1.019 66 S CA 1.025 59.168 58.200 -0.096 0.000 0.982 66 S CB -0.738 62.330 63.200 -0.220 0.000 0.789 66 S HN 0.339 nan 8.310 nan 0.000 0.490 67 F N 1.565 121.529 119.950 0.024 0.000 2.661 67 F HA 0.272 4.493 4.527 -0.511 0.000 0.298 67 F C 2.531 178.335 175.800 0.007 0.000 1.137 67 F CA 0.208 58.215 58.000 0.011 0.000 1.454 67 F CB 0.045 39.054 39.000 0.016 0.000 1.103 67 F HN 0.065 nan 8.300 nan 0.000 0.577 68 R N -0.042 120.549 120.500 0.152 0.000 2.237 68 R HA 0.203 4.238 4.340 -0.508 0.000 0.195 68 R C 1.871 178.199 176.300 0.048 0.000 0.956 68 R CA 0.720 56.874 56.100 0.090 0.000 1.029 68 R CB -0.541 29.803 30.300 0.073 0.000 0.972 68 R HN 0.461 nan 8.270 nan 0.000 0.493 69 I N -2.254 118.333 120.570 0.028 0.000 3.854 69 I HA 0.211 4.076 4.170 -0.508 0.000 0.312 69 I C -0.070 176.039 176.117 -0.014 0.000 1.273 69 I CA 0.038 61.343 61.300 0.009 0.000 1.298 69 I CB 0.181 38.188 38.000 0.012 0.000 1.071 69 I HN -0.238 nan 8.210 nan 0.000 0.428 70 N N 2.186 120.862 118.700 -0.040 0.000 2.417 70 N HA 0.248 4.683 4.740 -0.508 0.000 0.300 70 N C -1.159 174.321 175.510 -0.050 0.000 1.102 70 N CA -0.359 52.655 53.050 -0.060 0.000 0.886 70 N CB 1.592 40.011 38.487 -0.113 0.000 1.203 70 N HN 0.140 nan 8.380 nan 0.000 0.496 71 D N 0.204 120.574 120.400 -0.049 0.000 2.277 71 D HA 0.244 4.579 4.640 -0.508 0.000 0.250 71 D C -0.246 175.983 176.300 -0.117 0.000 1.032 71 D CA -0.347 53.621 54.000 -0.053 0.000 0.947 71 D CB 0.898 41.688 40.800 -0.018 0.000 1.159 71 D HN 0.235 nan 8.370 nan 0.000 0.460 72 N N 1.621 120.198 118.700 -0.204 0.000 2.453 72 N HA 0.113 4.549 4.740 -0.508 0.000 0.253 72 N C -0.139 175.131 175.510 -0.400 0.000 1.252 72 N CA 0.411 53.176 53.050 -0.475 0.000 0.917 72 N CB 0.790 38.668 38.487 -1.015 0.000 1.117 72 N HN 0.348 nan 8.380 nan 0.000 0.442 73 K N 0.248 120.422 120.400 -0.378 0.000 2.498 73 K HA 0.307 4.322 4.320 -0.508 0.000 0.254 73 K C -1.308 175.327 176.600 0.058 0.000 0.933 73 K CA -0.654 55.584 56.287 -0.080 0.000 0.806 73 K CB 1.522 34.004 32.500 -0.031 0.000 1.301 73 K HN 0.125 nan 8.250 nan 0.000 0.432 74 V N 4.882 124.940 119.914 0.241 0.000 2.572 74 V HA 0.185 4.000 4.120 -0.508 0.000 0.291 74 V C 0.177 176.373 176.094 0.170 0.000 1.039 74 V CA 0.261 62.726 62.300 0.275 0.000 1.055 74 V CB 0.843 32.789 31.823 0.205 0.000 0.969 74 V HN 0.733 nan 8.190 nan 0.000 0.482 75 M N 3.908 123.627 119.600 0.199 0.000 2.243 75 M HA 0.409 4.584 4.480 -0.508 0.000 0.324 75 M C -1.085 175.336 176.300 0.201 0.000 1.031 75 M CA -0.606 54.817 55.300 0.205 0.000 0.949 75 M CB 1.696 34.453 32.600 0.262 0.000 1.615 75 M HN 0.496 nan 8.290 nan 0.000 0.430 76 D N 2.565 123.050 120.400 0.142 0.000 2.339 76 D HA 0.391 4.726 4.640 -0.508 0.000 0.241 76 D C 0.515 176.887 176.300 0.121 0.000 1.183 76 D CA 0.412 54.461 54.000 0.082 0.000 0.859 76 D CB 1.220 42.054 40.800 0.057 0.000 1.067 76 D HN 0.701 nan 8.370 nan 0.000 0.484 77 G N 0.975 109.794 108.800 0.032 0.000 2.494 77 G HA2 0.441 4.096 3.960 -0.508 0.000 0.270 77 G HA3 0.441 4.096 3.960 -0.508 0.000 0.270 77 G C 0.702 175.626 174.900 0.040 0.000 1.423 77 G CA 0.083 45.253 45.100 0.116 0.000 1.055 77 G HN 0.504 nan 8.290 nan 0.000 0.536 78 A N -1.212 121.634 122.820 0.044 0.000 1.909 78 A HA 0.188 4.203 4.320 -0.508 0.000 0.210 78 A C 2.026 179.608 177.584 -0.005 0.000 1.273 78 A CA 1.381 53.435 52.037 0.028 0.000 0.654 78 A CB -0.250 18.777 19.000 0.045 0.000 0.945 78 A HN 0.572 nan 8.150 nan 0.000 0.471 79 E N -0.116 120.079 120.200 -0.009 0.000 2.371 79 E HA 0.028 4.073 4.350 -0.508 0.000 0.194 79 E C 0.682 177.243 176.600 -0.065 0.000 1.012 79 E CA 1.269 57.654 56.400 -0.024 0.000 0.860 79 E CB -0.291 29.405 29.700 -0.006 0.000 0.811 79 E HN 0.348 nan 8.360 nan 0.000 0.502 80 T N -0.667 113.813 114.554 -0.124 0.000 2.696 80 T HA 0.586 4.631 4.350 -0.508 0.000 0.291 80 T C -1.299 173.172 174.700 -0.381 0.000 1.095 80 T CA -0.804 61.162 62.100 -0.223 0.000 1.026 80 T CB 1.638 70.368 68.868 -0.231 0.000 1.390 80 T HN -0.030 nan 8.240 nan 0.000 0.513 81 R N 0.186 120.400 120.500 -0.477 0.000 2.771 81 R HA 0.569 4.604 4.340 -0.508 0.000 0.274 81 R C -1.583 174.393 176.300 -0.541 0.000 0.987 81 R CA -0.666 55.154 56.100 -0.467 0.000 0.908 81 R CB 1.770 31.970 30.300 -0.166 0.000 1.213 81 R HN 0.606 nan 8.270 nan 0.000 0.468 82 Y N -0.182 120.170 120.300 0.088 0.000 2.633 82 Y HA 0.482 4.728 4.550 -0.508 0.000 0.339 82 Y C -0.782 175.236 175.900 0.196 0.000 1.045 82 Y CA -1.032 57.134 58.100 0.111 0.000 1.098 82 Y CB 1.411 39.920 38.460 0.080 0.000 1.296 82 Y HN 0.472 nan 8.280 nan 0.000 0.494 83 Y N 1.566 121.980 120.300 0.190 0.000 2.359 83 Y HA 0.479 4.723 4.550 -0.510 0.000 0.336 83 Y C -1.676 174.285 175.900 0.102 0.000 1.098 83 Y CA -1.147 57.020 58.100 0.110 0.000 1.272 83 Y CB 0.870 39.373 38.460 0.072 0.000 1.112 83 Y HN 0.777 nan 8.280 nan 0.000 0.481 84 D N 2.101 122.404 120.400 -0.162 0.000 2.643 84 D HA 0.384 4.719 4.640 -0.508 0.000 0.283 84 D C -0.531 175.665 176.300 -0.173 0.000 1.242 84 D CA -0.528 53.396 54.000 -0.127 0.000 0.863 84 D CB 1.562 42.363 40.800 0.002 0.000 1.382 84 D HN 0.465 nan 8.370 nan 0.000 0.444 85 K N -0.138 120.192 120.400 -0.117 0.000 2.387 85 K HA 0.386 4.401 4.320 -0.508 0.000 0.203 85 K C -0.574 175.930 176.600 -0.161 0.000 1.030 85 K CA -0.297 55.905 56.287 -0.142 0.000 1.099 85 K CB 0.806 33.227 32.500 -0.132 0.000 0.863 85 K HN 0.038 nan 8.250 nan 0.000 0.529 86 V N 3.202 123.040 119.914 -0.127 0.000 2.409 86 V HA 0.323 4.138 4.120 -0.508 0.000 0.291 86 V C -2.427 173.613 176.094 -0.089 0.000 1.020 86 V CA -2.167 60.045 62.300 -0.145 0.000 0.848 86 V CB 1.344 33.081 31.823 -0.144 0.000 0.990 86 V HN 0.097 nan 8.190 nan 0.000 0.430 87 P HA 0.237 nan 4.420 nan 0.000 0.271 87 P C -0.355 176.897 177.300 -0.080 0.000 1.233 87 P CA -0.346 62.716 63.100 -0.064 0.000 0.789 87 P CB 0.398 32.063 31.700 -0.058 0.000 0.951 88 M N 1.814 121.376 119.600 -0.063 0.000 2.162 88 M HA 0.096 4.271 4.480 -0.508 0.000 0.356 88 M C 1.595 177.800 176.300 -0.160 0.000 1.303 88 M CA 0.104 55.348 55.300 -0.093 0.000 1.116 88 M CB 0.573 33.157 32.600 -0.027 0.000 1.632 88 M HN 0.501 nan 8.290 nan 0.000 0.469 89 K N 2.795 122.993 120.400 -0.337 0.000 2.074 89 K HA -0.156 3.859 4.320 -0.508 0.000 0.209 89 K C 0.734 177.056 176.600 -0.464 0.000 1.048 89 K CA 1.930 57.915 56.287 -0.503 0.000 0.926 89 K CB 0.119 32.066 32.500 -0.921 0.000 0.713 89 K HN 0.487 nan 8.250 nan 0.000 0.444 90 F N 0.152 119.979 119.950 -0.205 0.000 2.732 90 F HA 0.274 4.493 4.527 -0.514 0.000 0.303 90 F C 1.840 177.621 175.800 -0.032 0.000 1.110 90 F CA 0.029 57.841 58.000 -0.313 0.000 1.355 90 F CB -0.298 38.583 39.000 -0.198 0.000 1.081 90 F HN 0.050 nan 8.300 nan 0.000 0.565 91 A N 0.435 123.338 122.820 0.140 0.000 1.986 91 A HA -0.180 3.835 4.320 -0.508 0.000 0.220 91 A C 1.884 179.566 177.584 0.164 0.000 1.171 91 A CA 2.214 54.337 52.037 0.143 0.000 0.640 91 A CB -1.300 17.752 19.000 0.087 0.000 0.811 91 A HN 0.443 nan 8.150 nan 0.000 0.451 92 D N -2.723 117.793 120.400 0.193 0.000 2.369 92 D HA 0.365 4.700 4.640 -0.508 0.000 0.211 92 D C 0.246 176.662 176.300 0.193 0.000 1.077 92 D CA -0.490 53.609 54.000 0.166 0.000 0.842 92 D CB -0.234 40.629 40.800 0.105 0.000 0.947 92 D HN 0.393 nan 8.370 nan 0.000 0.509 93 Y N 2.154 122.429 120.300 -0.042 0.000 2.497 93 Y HA 0.397 4.645 4.550 -0.503 0.000 0.334 93 Y C 0.678 176.522 175.900 -0.093 0.000 1.199 93 Y CA -1.033 56.931 58.100 -0.228 0.000 1.425 93 Y CB 0.874 38.857 38.460 -0.794 0.000 1.291 93 Y HN 0.356 nan 8.280 nan 0.000 0.562 94 D N -0.612 119.787 120.400 -0.002 0.000 2.506 94 D HA 0.176 4.511 4.640 -0.508 0.000 0.254 94 D C 0.775 177.174 176.300 0.165 0.000 1.089 94 D CA -0.744 53.312 54.000 0.093 0.000 1.050 94 D CB 0.322 41.139 40.800 0.028 0.000 1.221 94 D HN 0.557 nan 8.370 nan 0.000 0.589 95 E N -0.465 119.832 120.200 0.162 0.000 2.110 95 E HA -0.218 3.827 4.350 -0.508 0.000 0.193 95 E C 1.845 178.501 176.600 0.093 0.000 0.988 95 E CA 1.184 57.685 56.400 0.169 0.000 0.804 95 E CB -0.236 29.516 29.700 0.087 0.000 0.745 95 E HN 0.497 nan 8.360 nan 0.000 0.458 96 A N 1.375 124.211 122.820 0.025 0.000 1.902 96 A HA -0.213 3.802 4.320 -0.508 0.000 0.217 96 A C 2.212 179.758 177.584 -0.063 0.000 1.181 96 A CA 1.698 53.723 52.037 -0.020 0.000 0.623 96 A CB -0.568 18.412 19.000 -0.034 0.000 0.818 96 A HN 0.243 nan 8.150 nan 0.000 0.443 97 R N -1.803 118.619 120.500 -0.130 0.000 2.066 97 R HA -0.100 3.935 4.340 -0.508 0.000 0.232 97 R C 1.826 177.997 176.300 -0.215 0.000 1.131 97 R CA 1.725 57.658 56.100 -0.278 0.000 0.955 97 R CB -0.441 29.514 30.300 -0.576 0.000 0.851 97 R HN 0.420 nan 8.270 nan 0.000 0.432 98 F N 1.163 121.071 119.950 -0.070 0.000 2.095 98 F HA -0.195 4.027 4.527 -0.509 0.000 0.298 98 F C 2.598 178.255 175.800 -0.237 0.000 1.104 98 F CA 1.718 59.633 58.000 -0.141 0.000 1.232 98 F CB -0.650 38.288 39.000 -0.103 0.000 0.987 98 F HN 0.177 nan 8.300 nan 0.000 0.475 99 Q N 0.218 120.047 119.800 0.048 0.000 2.135 99 Q HA -0.231 3.804 4.340 -0.508 0.000 0.204 99 Q C 2.056 178.016 176.000 -0.067 0.000 0.981 99 Q CA 1.821 57.609 55.803 -0.024 0.000 0.856 99 Q CB -0.010 28.723 28.738 -0.009 0.000 0.902 99 Q HN 0.379 nan 8.270 nan 0.000 0.425 100 K N -0.093 120.259 120.400 -0.080 0.000 2.103 100 K HA -0.099 3.916 4.320 -0.508 0.000 0.204 100 K C 1.775 178.319 176.600 -0.094 0.000 1.052 100 K CA 1.193 57.434 56.287 -0.077 0.000 0.945 100 K CB 0.063 32.517 32.500 -0.077 0.000 0.722 100 K HN 0.282 nan 8.250 nan 0.000 0.443 101 E N 0.128 120.227 120.200 -0.168 0.000 2.358 101 E HA -0.039 4.006 4.350 -0.508 0.000 0.195 101 E C 0.822 177.243 176.600 -0.297 0.000 1.010 101 E CA 0.471 56.752 56.400 -0.198 0.000 0.856 101 E CB 0.056 29.659 29.700 -0.161 0.000 0.795 101 E HN 0.472 nan 8.360 nan 0.000 0.504 102 G N 1.966 110.565 108.800 -0.336 0.000 2.249 102 G HA2 -0.277 3.378 3.960 -0.508 0.000 0.273 102 G HA3 -0.277 3.378 3.960 -0.508 0.000 0.273 102 G C -0.082 174.742 174.900 -0.126 0.000 1.036 102 G CA 0.819 45.799 45.100 -0.199 0.000 0.824 102 G HN 0.284 nan 8.290 nan 0.000 0.504 103 F N -2.128 117.841 119.950 0.031 0.000 2.618 103 F HA 0.915 5.139 4.527 -0.505 0.000 0.332 103 F C 0.094 175.854 175.800 -0.067 0.000 1.061 103 F CA -2.830 55.158 58.000 -0.019 0.000 0.974 103 F CB 1.183 40.164 39.000 -0.031 0.000 1.310 103 F HN 0.116 nan 8.300 nan 0.000 0.491 104 R N 0.588 121.203 120.500 0.192 0.000 2.445 104 R HA 0.772 4.808 4.340 -0.508 0.000 0.308 104 R C -2.074 174.219 176.300 -0.012 0.000 0.961 104 R CA -0.745 55.364 56.100 0.016 0.000 0.862 104 R CB 1.848 32.130 30.300 -0.031 0.000 1.144 104 R HN 0.721 nan 8.270 nan 0.000 0.447 105 V N 5.600 125.427 119.914 -0.145 0.000 2.325 105 V HA 0.247 4.062 4.120 -0.508 0.000 0.280 105 V C -0.414 175.572 176.094 -0.180 0.000 1.016 105 V CA -0.853 61.338 62.300 -0.181 0.000 0.818 105 V CB 1.471 33.093 31.823 -0.335 0.000 1.019 105 V HN 0.520 nan 8.190 nan 0.000 0.434 106 V N 7.694 127.530 119.914 -0.128 0.000 2.455 106 V HA 0.271 4.087 4.120 -0.508 0.000 0.273 106 V C -1.976 174.061 176.094 -0.095 0.000 1.045 106 V CA -1.719 60.510 62.300 -0.118 0.000 0.976 106 V CB 1.182 32.933 31.823 -0.119 0.000 0.993 106 V HN 0.646 nan 8.190 nan 0.000 0.475 107 P HA 0.207 nan 4.420 nan 0.000 0.271 107 P C -2.290 174.992 177.300 -0.029 0.000 1.216 107 P CA -1.345 61.736 63.100 -0.032 0.000 0.771 107 P CB 0.146 31.833 31.700 -0.022 0.000 0.864 108 P HA 0.222 nan 4.420 nan 0.000 0.240 108 P C -0.126 177.222 177.300 0.081 0.000 1.854 108 P CA -0.436 62.705 63.100 0.068 0.000 1.081 108 P CB -0.032 31.748 31.700 0.134 0.000 1.646 109 A N 0.693 123.530 122.820 0.028 0.000 2.587 109 A HA 0.280 4.295 4.320 -0.508 0.000 0.233 109 A C 0.296 177.947 177.584 0.111 0.000 1.049 109 A CA 0.988 53.056 52.037 0.052 0.000 0.754 109 A CB -0.351 18.647 19.000 -0.002 0.000 0.977 109 A HN 0.291 nan 8.150 nan 0.000 0.509 110 T N 1.441 116.078 114.554 0.138 0.000 2.916 110 T HA 0.565 4.610 4.350 -0.508 0.000 0.298 110 T C -0.843 173.844 174.700 -0.022 0.000 1.031 110 T CA -0.385 61.794 62.100 0.130 0.000 0.993 110 T CB 1.542 70.540 68.868 0.216 0.000 1.045 110 T HN 0.667 nan 8.240 nan 0.000 0.454 111 V N 2.782 122.615 119.914 -0.135 0.000 2.709 111 V HA 0.533 4.348 4.120 -0.508 0.000 0.308 111 V C 0.051 175.911 176.094 -0.391 0.000 1.062 111 V CA -1.143 60.935 62.300 -0.370 0.000 0.901 111 V CB 2.133 33.671 31.823 -0.475 0.000 1.003 111 V HN 0.717 nan 8.190 nan 0.000 0.425 112 R N 1.703 121.973 120.500 -0.384 0.000 2.531 112 R HA 0.327 4.362 4.340 -0.508 0.000 0.273 112 R C 0.147 176.285 176.300 -0.271 0.000 1.070 112 R CA -0.451 55.494 56.100 -0.259 0.000 1.112 112 R CB 0.907 31.100 30.300 -0.179 0.000 1.049 112 R HN 0.772 nan 8.270 nan 0.000 0.508 113 Q N 0.457 120.130 119.800 -0.212 0.000 2.364 113 Q HA 0.119 4.154 4.340 -0.508 0.000 0.267 113 Q C 0.382 176.298 176.000 -0.140 0.000 0.999 113 Q CA 1.183 56.876 55.803 -0.182 0.000 0.886 113 Q CB 0.695 29.355 28.738 -0.131 0.000 1.243 113 Q HN 0.894 nan 8.270 nan 0.000 0.415 114 G N 1.661 110.396 108.800 -0.108 0.000 2.184 114 G HA2 -0.162 3.493 3.960 -0.508 0.000 0.206 114 G HA3 -0.162 3.493 3.960 -0.508 0.000 0.206 114 G C -0.304 174.564 174.900 -0.054 0.000 0.995 114 G CA -0.127 44.933 45.100 -0.067 0.000 0.651 114 G HN 0.903 nan 8.290 nan 0.000 0.511 115 A N -0.189 122.571 122.820 -0.102 0.000 2.337 115 A HA 0.800 4.815 4.320 -0.508 0.000 0.329 115 A C -0.772 176.765 177.584 -0.078 0.000 1.146 115 A CA -0.684 51.295 52.037 -0.096 0.000 0.800 115 A CB 1.325 20.210 19.000 -0.192 0.000 1.220 115 A HN 1.299 nan 8.150 nan 0.000 0.472 116 F N 3.928 123.757 119.950 -0.202 0.000 2.410 116 F HA 0.618 4.841 4.527 -0.506 0.000 0.349 116 F C -0.730 174.854 175.800 -0.360 0.000 1.117 116 F CA -1.284 56.543 58.000 -0.287 0.000 1.104 116 F CB 0.771 39.516 39.000 -0.425 0.000 1.122 116 F HN 0.319 nan 8.300 nan 0.000 0.483 117 I N 6.339 126.206 120.570 -1.172 0.000 2.389 117 I HA 0.435 4.300 4.170 -0.508 0.000 0.288 117 I C 0.316 175.720 176.117 -1.189 0.000 0.999 117 I CA -0.746 59.924 61.300 -1.051 0.000 1.129 117 I CB 0.647 38.056 38.000 -0.985 0.000 1.288 117 I HN 0.728 nan 8.210 nan 0.000 0.444 118 A N 7.103 129.411 122.820 -0.854 0.000 2.257 118 A HA 0.519 4.534 4.320 -0.508 0.000 0.289 118 A C 0.603 178.219 177.584 0.053 0.000 1.095 118 A CA -0.537 51.285 52.037 -0.357 0.000 0.836 118 A CB 0.539 19.505 19.000 -0.057 0.000 1.111 118 A HN 0.750 nan 8.150 nan 0.000 0.497 119 R N -0.176 120.417 120.500 0.155 0.000 2.698 119 R HA -0.004 4.031 4.340 -0.508 0.000 0.266 119 R C 0.065 176.447 176.300 0.136 0.000 1.026 119 R CA 0.975 57.179 56.100 0.174 0.000 1.102 119 R CB -0.064 30.310 30.300 0.124 0.000 0.978 119 R HN 0.902 nan 8.270 nan 0.000 0.436 120 N N -0.007 118.769 118.700 0.126 0.000 2.782 120 N HA -0.169 4.266 4.740 -0.508 0.000 0.251 120 N C -1.192 174.368 175.510 0.083 0.000 1.101 120 N CA 1.561 54.665 53.050 0.090 0.000 0.764 120 N CB -0.821 37.708 38.487 0.070 0.000 1.122 120 N HN 0.772 nan 8.380 nan 0.000 0.561 121 T N -3.787 110.831 114.554 0.107 0.000 2.944 121 T HA 0.745 4.790 4.350 -0.508 0.000 0.284 121 T C 0.128 174.855 174.700 0.045 0.000 1.010 121 T CA -0.721 61.402 62.100 0.038 0.000 1.025 121 T CB 2.420 71.263 68.868 -0.041 0.000 1.079 121 T HN -0.055 nan 8.240 nan 0.000 0.516 122 V N 1.928 121.835 119.914 -0.012 0.000 2.525 122 V HA 0.398 4.213 4.120 -0.508 0.000 0.299 122 V C -0.552 175.497 176.094 -0.074 0.000 1.034 122 V CA -0.867 61.418 62.300 -0.025 0.000 0.863 122 V CB 1.457 33.265 31.823 -0.025 0.000 0.999 122 V HN 0.797 nan 8.190 nan 0.000 0.423 123 L N 5.710 126.883 121.223 -0.083 0.000 2.264 123 L HA 0.486 4.521 4.340 -0.508 0.000 0.287 123 L C 0.288 177.092 176.870 -0.111 0.000 1.039 123 L CA -0.279 54.497 54.840 -0.106 0.000 0.829 123 L CB 1.147 43.147 42.059 -0.099 0.000 1.211 123 L HN 0.497 nan 8.230 nan 0.000 0.427 124 M N 3.306 122.826 119.600 -0.134 0.000 1.878 124 M HA 0.266 4.441 4.480 -0.508 0.000 0.236 124 M C -2.103 174.080 176.300 -0.195 0.000 1.315 124 M CA -2.184 53.014 55.300 -0.170 0.000 0.986 124 M CB -0.587 31.895 32.600 -0.198 0.000 1.324 124 M HN 0.119 nan 8.290 nan 0.000 0.474 125 P HA 0.055 nan 4.420 nan 0.000 0.261 125 P C -0.812 176.347 177.300 -0.235 0.000 1.203 125 P CA 0.388 63.300 63.100 -0.313 0.000 0.767 125 P CB 0.270 31.568 31.700 -0.671 0.000 0.785 126 S N 2.803 118.510 115.700 0.011 0.000 2.683 126 S HA 0.566 4.731 4.470 -0.508 0.000 0.269 126 S C -1.977 172.756 174.600 0.222 0.000 1.165 126 S CA -0.727 57.545 58.200 0.121 0.000 0.840 126 S CB 0.972 64.174 63.200 0.004 0.000 1.169 126 S HN 0.230 nan 8.310 nan 0.000 0.490 127 Y N 0.276 120.599 120.300 0.039 0.000 2.406 127 Y HA 0.698 4.944 4.550 -0.506 0.000 0.340 127 Y C -1.471 174.418 175.900 -0.017 0.000 0.975 127 Y CA -0.916 57.194 58.100 0.016 0.000 1.056 127 Y CB 1.921 40.399 38.460 0.030 0.000 1.210 127 Y HN 0.727 nan 8.280 nan 0.000 0.448 128 V N 6.451 126.001 119.914 -0.607 0.000 2.407 128 V HA 0.330 4.146 4.120 -0.508 0.000 0.291 128 V C -0.299 175.382 176.094 -0.689 0.000 1.018 128 V CA -0.975 61.044 62.300 -0.469 0.000 0.842 128 V CB 1.292 32.926 31.823 -0.314 0.000 0.996 128 V HN 0.765 nan 8.190 nan 0.000 0.426 129 N N 2.629 121.067 118.700 -0.438 0.000 2.463 129 N HA 0.380 4.815 4.740 -0.508 0.000 0.270 129 N C -0.079 175.346 175.510 -0.141 0.000 1.205 129 N CA -0.569 52.318 53.050 -0.272 0.000 0.974 129 N CB 1.442 39.938 38.487 0.014 0.000 1.197 129 N HN 0.743 nan 8.380 nan 0.000 0.504 130 I N 0.611 121.145 120.570 -0.059 0.000 2.919 130 I HA -0.002 3.863 4.170 -0.508 0.000 0.303 130 I C 1.343 177.455 176.117 -0.008 0.000 1.221 130 I CA 1.587 62.866 61.300 -0.035 0.000 1.444 130 I CB -0.083 37.928 38.000 0.018 0.000 1.331 130 I HN 0.858 nan 8.210 nan 0.000 0.572 131 G N 4.415 113.205 108.800 -0.015 0.000 2.199 131 G HA2 -0.250 3.405 3.960 -0.508 0.000 0.254 131 G HA3 -0.250 3.405 3.960 -0.508 0.000 0.254 131 G C 0.379 175.299 174.900 0.033 0.000 0.982 131 G CA 0.154 45.260 45.100 0.009 0.000 0.632 131 G HN 1.265 nan 8.290 nan 0.000 0.529 132 A N -0.631 122.195 122.820 0.010 0.000 2.313 132 A HA 0.686 4.701 4.320 -0.508 0.000 0.261 132 A C -0.435 177.225 177.584 0.128 0.000 1.090 132 A CA 0.212 52.271 52.037 0.036 0.000 0.807 132 A CB 0.707 19.689 19.000 -0.030 0.000 1.055 132 A HN 1.435 nan 8.150 nan 0.000 0.492 133 Y N 0.644 120.957 120.300 0.022 0.000 2.329 133 Y HA 0.496 4.740 4.550 -0.509 0.000 0.328 133 Y C -1.071 174.869 175.900 0.066 0.000 0.992 133 Y CA -0.636 57.537 58.100 0.122 0.000 1.151 133 Y CB 1.875 40.423 38.460 0.147 0.000 1.150 133 Y HN 0.400 nan 8.280 nan 0.000 0.450 134 V N 6.343 126.233 119.914 -0.039 0.000 2.326 134 V HA 0.240 4.055 4.120 -0.508 0.000 0.281 134 V C -0.173 175.900 176.094 -0.035 0.000 1.015 134 V CA -0.787 61.495 62.300 -0.029 0.000 0.823 134 V CB 1.069 32.794 31.823 -0.163 0.000 1.009 134 V HN 0.727 nan 8.190 nan 0.000 0.436 135 D N 2.861 123.372 120.400 0.184 0.000 2.377 135 D HA 0.177 4.512 4.640 -0.508 0.000 0.245 135 D C 0.468 176.836 176.300 0.113 0.000 1.196 135 D CA -0.334 53.808 54.000 0.236 0.000 0.962 135 D CB 0.944 41.961 40.800 0.360 0.000 1.127 135 D HN 0.604 nan 8.370 nan 0.000 0.471 136 E N -0.360 119.925 120.200 0.141 0.000 2.568 136 E HA 0.220 4.265 4.350 -0.508 0.000 0.262 136 E C 0.935 177.584 176.600 0.081 0.000 0.961 136 E CA 0.721 57.182 56.400 0.102 0.000 0.945 136 E CB 0.161 29.933 29.700 0.120 0.000 0.924 136 E HN 0.694 nan 8.360 nan 0.000 0.467 137 G N 3.032 111.871 108.800 0.064 0.000 2.234 137 G HA2 -0.311 3.344 3.960 -0.508 0.000 0.260 137 G HA3 -0.311 3.344 3.960 -0.508 0.000 0.260 137 G C 0.546 175.473 174.900 0.046 0.000 0.987 137 G CA 0.461 45.596 45.100 0.058 0.000 0.625 137 G HN 0.543 nan 8.290 nan 0.000 0.532 138 T N 1.288 115.859 114.554 0.028 0.000 2.918 138 T HA 0.507 4.552 4.350 -0.508 0.000 0.302 138 T C 0.342 175.018 174.700 -0.039 0.000 1.045 138 T CA 0.687 62.787 62.100 -0.001 0.000 1.114 138 T CB 1.253 70.112 68.868 -0.016 0.000 0.965 138 T HN 0.420 nan 8.240 nan 0.000 0.540 139 M N 3.325 122.875 119.600 -0.083 0.000 2.311 139 M HA 0.511 4.686 4.480 -0.508 0.000 0.325 139 M C -1.613 174.528 176.300 -0.266 0.000 1.061 139 M CA -0.791 54.420 55.300 -0.147 0.000 0.957 139 M CB 1.224 33.749 32.600 -0.123 0.000 1.646 139 M HN 0.285 nan 8.290 nan 0.000 0.434 140 V N 4.718 124.505 119.914 -0.212 0.000 2.293 140 V HA 0.262 4.077 4.120 -0.508 0.000 0.275 140 V C -0.023 175.946 176.094 -0.208 0.000 1.021 140 V CA -0.709 61.465 62.300 -0.209 0.000 0.815 140 V CB 0.915 32.651 31.823 -0.145 0.000 1.025 140 V HN 0.805 nan 8.190 nan 0.000 0.448 141 D N 2.713 122.959 120.400 -0.258 0.000 2.393 141 D HA 0.136 4.471 4.640 -0.508 0.000 0.246 141 D C 0.465 176.660 176.300 -0.175 0.000 1.275 141 D CA -0.015 53.868 54.000 -0.196 0.000 0.979 141 D CB 1.120 41.827 40.800 -0.155 0.000 1.101 141 D HN 0.490 nan 8.370 nan 0.000 0.505 142 T N 1.371 115.791 114.554 -0.223 0.000 2.866 142 T HA -0.043 4.002 4.350 -0.508 0.000 0.293 142 T C 0.214 174.775 174.700 -0.233 0.000 1.005 142 T CA 0.585 62.429 62.100 -0.425 0.000 1.162 142 T CB -0.472 68.049 68.868 -0.578 0.000 0.968 142 T HN 0.551 nan 8.240 nan 0.000 0.530 143 W N -0.511 120.789 121.300 -0.000 0.000 3.834 143 W HA -0.219 4.437 4.660 -0.006 0.000 0.320 143 W C 0.693 177.213 176.519 0.001 0.000 1.201 143 W CA -0.371 56.977 57.345 0.004 0.000 0.701 143 W CB -2.267 27.195 29.460 0.004 0.000 2.264 143 W HN 0.895 nan 8.180 nan 0.000 1.413 144 A N 0.384 123.288 122.820 0.140 0.000 2.287 144 A HA 0.841 4.856 4.320 -0.508 0.000 0.273 144 A C 0.430 178.075 177.584 0.102 0.000 1.091 144 A CA 0.423 52.505 52.037 0.074 0.000 0.817 144 A CB 0.673 19.656 19.000 -0.028 0.000 1.069 144 A HN 0.084 nan 8.150 nan 0.000 0.492 145 T N 0.408 115.008 114.554 0.076 0.000 2.921 145 T HA 0.484 4.529 4.350 -0.508 0.000 0.297 145 T C -1.077 173.651 174.700 0.046 0.000 1.013 145 T CA -0.293 61.870 62.100 0.105 0.000 0.990 145 T CB 1.425 70.370 68.868 0.128 0.000 1.023 145 T HN 0.450 nan 8.240 nan 0.000 0.447 146 V N 3.215 123.142 119.914 0.022 0.000 2.294 146 V HA 0.561 4.376 4.120 -0.508 0.000 0.272 146 V C 1.108 177.199 176.094 -0.005 0.000 1.027 146 V CA -0.709 61.579 62.300 -0.020 0.000 0.823 146 V CB 0.981 32.765 31.823 -0.065 0.000 1.030 146 V HN 1.056 nan 8.190 nan 0.000 0.457 147 G N 3.705 112.514 108.800 0.014 0.000 2.699 147 G HA2 0.274 3.929 3.960 -0.508 0.000 0.246 147 G HA3 0.274 3.929 3.960 -0.508 0.000 0.246 147 G C 0.483 175.389 174.900 0.011 0.000 1.219 147 G CA -0.009 45.109 45.100 0.031 0.000 0.866 147 G HN 0.904 nan 8.290 nan 0.000 0.572 148 S N -1.666 114.051 115.700 0.029 0.000 2.546 148 S HA 0.101 4.266 4.470 -0.508 0.000 0.290 148 S C 1.038 175.642 174.600 0.007 0.000 1.290 148 S CA 0.111 58.327 58.200 0.027 0.000 1.069 148 S CB 0.125 63.358 63.200 0.055 0.000 0.846 148 S HN 1.423 nan 8.310 nan 0.000 0.495 149 C N 0.654 119.957 119.300 0.004 0.000 4.663 149 C HA -0.159 3.996 4.460 -0.508 0.000 0.272 149 C C 1.368 176.346 174.990 -0.020 0.000 1.566 149 C CA 0.379 59.395 59.018 -0.005 0.000 1.735 149 C CB -2.740 24.990 27.740 -0.017 0.000 1.857 149 C HN 1.361 nan 8.230 nan 0.000 0.674 150 A N 0.555 123.361 122.820 -0.024 0.000 2.483 150 A HA 0.456 4.471 4.320 -0.508 0.000 0.238 150 A C 0.307 177.871 177.584 -0.033 0.000 1.070 150 A CA 0.715 52.722 52.037 -0.050 0.000 0.770 150 A CB 0.235 19.207 19.000 -0.046 0.000 1.008 150 A HN 0.536 nan 8.150 nan 0.000 0.497 151 Q N 1.368 121.107 119.800 -0.101 0.000 2.341 151 Q HA 0.447 4.482 4.340 -0.508 0.000 0.268 151 Q C -1.072 174.880 176.000 -0.080 0.000 1.013 151 Q CA -0.365 55.390 55.803 -0.080 0.000 0.798 151 Q CB 1.726 30.308 28.738 -0.261 0.000 1.253 151 Q HN 0.576 nan 8.270 nan 0.000 0.457 152 I N 1.591 122.192 120.570 0.051 0.000 2.378 152 I HA 0.410 4.275 4.170 -0.508 0.000 0.291 152 I C 1.006 177.194 176.117 0.117 0.000 0.992 152 I CA -0.511 60.812 61.300 0.038 0.000 1.154 152 I CB 1.092 39.105 38.000 0.022 0.000 1.315 152 I HN 0.532 nan 8.210 nan 0.000 0.448 153 G N 5.678 114.533 108.800 0.092 0.000 2.570 153 G HA2 0.244 3.899 3.960 -0.508 0.000 0.276 153 G HA3 0.244 3.899 3.960 -0.508 0.000 0.276 153 G C 0.009 174.989 174.900 0.134 0.000 1.346 153 G CA -0.562 44.624 45.100 0.142 0.000 1.034 153 G HN 0.568 nan 8.290 nan 0.000 0.512 154 K N 0.396 120.878 120.400 0.136 0.000 2.202 154 K HA 0.126 4.141 4.320 -0.508 0.000 0.264 154 K C 0.018 176.673 176.600 0.093 0.000 1.010 154 K CA -0.340 56.017 56.287 0.117 0.000 0.940 154 K CB 0.409 32.979 32.500 0.117 0.000 0.983 154 K HN 0.453 nan 8.250 nan 0.000 0.475 155 N N -0.282 118.467 118.700 0.082 0.000 2.716 155 N HA -0.172 4.263 4.740 -0.508 0.000 0.250 155 N C -1.050 174.515 175.510 0.092 0.000 1.033 155 N CA 0.512 53.611 53.050 0.083 0.000 0.727 155 N CB -1.344 37.192 38.487 0.082 0.000 0.950 155 N HN 0.170 nan 8.380 nan 0.000 0.541 156 V N -0.001 119.956 119.914 0.072 0.000 2.612 156 V HA 0.275 4.090 4.120 -0.508 0.000 0.301 156 V C 0.376 176.502 176.094 0.052 0.000 1.046 156 V CA -0.639 61.700 62.300 0.065 0.000 0.946 156 V CB 1.908 33.744 31.823 0.021 0.000 1.003 156 V HN 0.389 nan 8.190 nan 0.000 0.459 157 H N 4.159 123.217 119.070 -0.021 0.000 2.638 157 H HA 0.552 4.804 4.556 -0.507 0.000 0.317 157 H C -0.944 174.223 175.328 -0.268 0.000 1.006 157 H CA -0.547 55.448 56.048 -0.089 0.000 1.222 157 H CB 0.869 30.648 29.762 0.027 0.000 1.419 157 H HN 0.524 nan 8.280 nan 0.000 0.489 158 L N 4.989 125.915 121.223 -0.494 0.000 2.259 158 L HA 0.296 4.331 4.340 -0.508 0.000 0.288 158 L C 0.383 176.998 176.870 -0.426 0.000 1.051 158 L CA -0.493 54.128 54.840 -0.365 0.000 0.824 158 L CB 1.061 42.977 42.059 -0.239 0.000 1.206 158 L HN 0.640 nan 8.230 nan 0.000 0.429 159 S N 1.575 117.109 115.700 -0.277 0.000 2.598 159 S HA 0.196 4.361 4.470 -0.508 0.000 0.256 159 S C 0.767 175.332 174.600 -0.057 0.000 1.350 159 S CA -0.324 57.825 58.200 -0.085 0.000 0.984 159 S CB 0.756 63.920 63.200 -0.059 0.000 0.930 159 S HN 0.761 nan 8.310 nan 0.000 0.577 160 G N -0.544 108.266 108.800 0.017 0.000 2.353 160 G HA2 0.388 4.043 3.960 -0.508 0.000 0.239 160 G HA3 0.388 4.043 3.960 -0.508 0.000 0.239 160 G C 1.081 176.021 174.900 0.067 0.000 1.295 160 G CA -0.037 45.082 45.100 0.031 0.000 0.884 160 G HN 1.494 nan 8.290 nan 0.000 0.537 161 G N 0.267 109.137 108.800 0.116 0.000 2.187 161 G HA2 -0.211 3.444 3.960 -0.508 0.000 0.261 161 G HA3 -0.211 3.444 3.960 -0.508 0.000 0.261 161 G C 0.433 175.383 174.900 0.084 0.000 1.000 161 G CA 0.363 45.547 45.100 0.140 0.000 0.718 161 G HN 1.102 nan 8.290 nan 0.000 0.519 162 V N 0.214 120.151 119.914 0.039 0.000 2.649 162 V HA 0.660 4.476 4.120 -0.508 0.000 0.292 162 V C 1.072 177.181 176.094 0.024 0.000 1.055 162 V CA 0.520 62.826 62.300 0.009 0.000 1.023 162 V CB 1.699 33.489 31.823 -0.054 0.000 0.992 162 V HN 0.777 nan 8.190 nan 0.000 0.480 163 G N 4.971 113.790 108.800 0.031 0.000 2.544 163 G HA2 0.634 4.289 3.960 -0.508 0.000 0.313 163 G HA3 0.634 4.289 3.960 -0.508 0.000 0.313 163 G C -1.017 173.892 174.900 0.016 0.000 1.316 163 G CA -0.462 44.659 45.100 0.035 0.000 0.944 163 G HN 0.418 nan 8.290 nan 0.000 0.489 164 I N 2.555 123.128 120.570 0.004 0.000 2.330 164 I HA 0.309 4.174 4.170 -0.508 0.000 0.289 164 I C 1.214 177.329 176.117 -0.004 0.000 1.001 164 I CA -0.802 60.490 61.300 -0.013 0.000 1.193 164 I CB 0.790 38.770 38.000 -0.034 0.000 1.345 164 I HN 0.536 nan 8.210 nan 0.000 0.461 165 G N 4.499 113.296 108.800 -0.004 0.000 2.484 165 G HA2 0.359 4.014 3.960 -0.508 0.000 0.235 165 G HA3 0.359 4.014 3.960 -0.508 0.000 0.235 165 G C 0.488 175.383 174.900 -0.007 0.000 1.282 165 G CA -0.030 45.070 45.100 -0.001 0.000 0.857 165 G HN 0.780 nan 8.290 nan 0.000 0.571 166 G N -1.305 107.495 108.800 0.001 0.000 2.606 166 G HA2 0.509 4.164 3.960 -0.508 0.000 0.262 166 G HA3 0.509 4.164 3.960 -0.508 0.000 0.262 166 G C 0.763 175.660 174.900 -0.006 0.000 1.394 166 G CA 0.330 45.431 45.100 0.002 0.000 1.044 166 G HN 1.460 nan 8.290 nan 0.000 0.553 167 V N -2.596 117.315 119.914 -0.004 0.000 3.382 167 V HA 0.391 4.206 4.120 -0.508 0.000 0.296 167 V C 1.626 177.717 176.094 -0.006 0.000 1.529 167 V CA 0.101 62.398 62.300 -0.005 0.000 1.048 167 V CB -0.504 31.316 31.823 -0.006 0.000 0.878 167 V HN 0.463 nan 8.190 nan 0.000 0.442 168 L N 0.677 121.889 121.223 -0.020 0.000 2.145 168 L HA 0.440 4.475 4.340 -0.508 0.000 0.201 168 L C 1.085 177.914 176.870 -0.069 0.000 1.075 168 L CA 1.389 56.195 54.840 -0.057 0.000 0.773 168 L CB 0.255 42.243 42.059 -0.118 0.000 0.936 168 L HN 0.508 nan 8.230 nan 0.000 0.451 169 E N 0.204 120.368 120.200 -0.059 0.000 2.349 169 E HA 0.303 4.348 4.350 -0.508 0.000 0.290 169 E C -2.392 174.186 176.600 -0.036 0.000 0.901 169 E CA -1.408 54.961 56.400 -0.052 0.000 0.800 169 E CB 1.626 31.282 29.700 -0.074 0.000 1.303 169 E HN -0.055 nan 8.360 nan 0.000 0.397 170 P HA 0.127 nan 4.420 nan 0.000 0.272 170 P C -0.743 176.548 177.300 -0.015 0.000 1.230 170 P CA -0.581 62.506 63.100 -0.021 0.000 0.788 170 P CB 0.413 32.105 31.700 -0.013 0.000 0.949 171 L N 2.412 123.630 121.223 -0.009 0.000 2.453 171 L HA 0.081 4.116 4.340 -0.508 0.000 0.272 171 L C -0.002 176.874 176.870 0.009 0.000 1.182 171 L CA 0.788 55.631 54.840 0.004 0.000 0.858 171 L CB 0.067 42.138 42.059 0.019 0.000 1.120 171 L HN 0.261 nan 8.230 nan 0.000 0.474 172 Q N 3.344 123.149 119.800 0.010 0.000 2.387 172 Q HA 0.439 4.474 4.340 -0.508 0.000 0.273 172 Q C 0.455 176.460 176.000 0.009 0.000 1.089 172 Q CA -0.036 55.771 55.803 0.007 0.000 0.824 172 Q CB 1.866 30.603 28.738 -0.002 0.000 1.367 172 Q HN 0.801 nan 8.270 nan 0.000 0.443 173 A N 2.250 125.075 122.820 0.010 0.000 1.873 173 A HA -0.049 3.966 4.320 -0.508 0.000 0.215 173 A C 0.585 178.168 177.584 -0.002 0.000 1.186 173 A CA 1.241 53.284 52.037 0.010 0.000 0.616 173 A CB 0.125 19.134 19.000 0.014 0.000 0.823 173 A HN 0.657 nan 8.150 nan 0.000 0.442 174 N N -0.751 117.943 118.700 -0.009 0.000 2.265 174 N HA 0.474 4.909 4.740 -0.508 0.000 0.300 174 N C -3.183 172.302 175.510 -0.042 0.000 1.148 174 N CA -1.396 51.639 53.050 -0.025 0.000 0.772 174 N CB 1.570 40.044 38.487 -0.020 0.000 1.434 174 N HN -0.009 nan 8.380 nan 0.000 0.481 175 P HA 0.196 nan 4.420 nan 0.000 0.274 175 P C -0.327 176.905 177.300 -0.113 0.000 1.246 175 P CA -0.053 62.999 63.100 -0.081 0.000 0.795 175 P CB 0.357 31.999 31.700 -0.097 0.000 1.006 176 T N 1.343 115.831 114.554 -0.110 0.000 2.889 176 T HA 0.524 4.570 4.350 -0.508 0.000 0.291 176 T C 0.270 174.842 174.700 -0.213 0.000 0.995 176 T CA -0.011 62.011 62.100 -0.131 0.000 1.092 176 T CB -0.064 68.755 68.868 -0.082 0.000 0.954 176 T HN 0.180 nan 8.240 nan 0.000 0.506 177 I N 3.486 123.885 120.570 -0.286 0.000 2.498 177 I HA 0.429 4.294 4.170 -0.508 0.000 0.290 177 I C -0.881 175.047 176.117 -0.315 0.000 1.032 177 I CA -0.914 60.119 61.300 -0.445 0.000 1.073 177 I CB 1.923 39.382 38.000 -0.901 0.000 1.251 177 I HN 0.336 nan 8.210 nan 0.000 0.426 178 I N 5.398 125.822 120.570 -0.244 0.000 2.411 178 I HA 0.358 4.223 4.170 -0.508 0.000 0.284 178 I C 0.365 176.437 176.117 -0.074 0.000 1.012 178 I CA -0.539 60.685 61.300 -0.127 0.000 1.119 178 I CB 1.115 39.067 38.000 -0.080 0.000 1.261 178 I HN 0.647 nan 8.210 nan 0.000 0.448 179 E N 3.537 123.728 120.200 -0.015 0.000 2.421 179 E HA 0.096 4.141 4.350 -0.508 0.000 0.253 179 E C -0.553 176.104 176.600 0.094 0.000 1.277 179 E CA -0.660 55.801 56.400 0.101 0.000 0.968 179 E CB 0.791 30.591 29.700 0.166 0.000 1.040 179 E HN 0.389 nan 8.360 nan 0.000 0.512 180 D N 1.429 121.902 120.400 0.123 0.000 2.419 180 D HA -0.046 4.290 4.640 -0.508 0.000 0.236 180 D C 0.230 176.581 176.300 0.085 0.000 1.165 180 D CA 0.448 54.510 54.000 0.103 0.000 0.882 180 D CB 0.140 41.000 40.800 0.101 0.000 1.201 180 D HN 0.359 nan 8.370 nan 0.000 0.443 181 N N -0.855 117.895 118.700 0.085 0.000 2.714 181 N HA -0.193 4.242 4.740 -0.508 0.000 0.250 181 N C -0.619 174.949 175.510 0.098 0.000 1.117 181 N CA 0.470 53.572 53.050 0.087 0.000 0.719 181 N CB -1.740 36.791 38.487 0.072 0.000 1.081 181 N HN 0.308 nan 8.380 nan 0.000 0.557 182 C N 0.269 119.625 119.300 0.095 0.000 2.382 182 C HA 0.640 4.795 4.460 -0.508 0.000 0.363 182 C C 0.759 175.848 174.990 0.165 0.000 1.213 182 C CA -0.725 58.356 59.018 0.106 0.000 2.363 182 C CB 0.368 28.142 27.740 0.057 0.000 2.397 182 C HN 0.357 nan 8.230 nan 0.000 0.573 183 F N 3.436 123.408 119.950 0.038 0.000 2.477 183 F HA 0.669 4.896 4.527 -0.501 0.000 0.335 183 F C -0.655 175.174 175.800 0.047 0.000 1.130 183 F CA -0.729 57.308 58.000 0.062 0.000 0.948 183 F CB 0.495 39.513 39.000 0.031 0.000 1.154 183 F HN 0.328 nan 8.300 nan 0.000 0.439 184 I N 6.005 126.280 120.570 -0.492 0.000 2.355 184 I HA 0.310 4.175 4.170 -0.508 0.000 0.288 184 I C 0.790 176.605 176.117 -0.502 0.000 0.999 184 I CA -0.444 60.668 61.300 -0.313 0.000 1.163 184 I CB 0.787 38.670 38.000 -0.195 0.000 1.316 184 I HN 0.734 nan 8.210 nan 0.000 0.454 185 G N 4.423 113.106 108.800 -0.194 0.000 2.594 185 G HA2 0.370 4.025 3.960 -0.508 0.000 0.243 185 G HA3 0.370 4.025 3.960 -0.508 0.000 0.243 185 G C 0.389 175.267 174.900 -0.037 0.000 1.229 185 G CA -0.303 44.798 45.100 0.002 0.000 0.843 185 G HN 0.829 nan 8.290 nan 0.000 0.578 186 A N 1.525 124.363 122.820 0.031 0.000 2.561 186 A HA 0.360 4.376 4.320 -0.508 0.000 0.234 186 A C 1.440 179.040 177.584 0.025 0.000 1.055 186 A CA 0.513 52.570 52.037 0.032 0.000 0.756 186 A CB 0.032 19.075 19.000 0.072 0.000 0.986 186 A HN 1.204 nan 8.150 nan 0.000 0.505 187 R N -0.130 120.395 120.500 0.041 0.000 4.000 187 R HA -0.144 3.891 4.340 -0.508 0.000 0.362 187 R C 0.204 176.526 176.300 0.038 0.000 1.183 187 R CA 1.138 57.282 56.100 0.074 0.000 1.011 187 R CB -2.973 27.395 30.300 0.113 0.000 1.501 187 R HN 0.649 nan 8.270 nan 0.000 0.553 188 S N 0.633 116.294 115.700 -0.066 0.000 2.652 188 S HA 0.432 4.597 4.470 -0.508 0.000 0.270 188 S C 0.178 174.753 174.600 -0.041 0.000 1.243 188 S CA -0.603 57.474 58.200 -0.205 0.000 0.999 188 S CB 2.233 65.316 63.200 -0.194 0.000 0.973 188 S HN 0.282 nan 8.310 nan 0.000 0.544 189 E N 0.377 120.569 120.200 -0.014 0.000 2.275 189 E HA 0.560 4.605 4.350 -0.508 0.000 0.270 189 E C -1.996 174.641 176.600 0.061 0.000 0.882 189 E CA -0.567 55.892 56.400 0.098 0.000 0.758 189 E CB 1.382 31.232 29.700 0.248 0.000 1.195 189 E HN 0.269 nan 8.360 nan 0.000 0.419 190 V N 5.240 125.172 119.914 0.030 0.000 2.443 190 V HA 0.662 4.477 4.120 -0.508 0.000 0.293 190 V C -0.263 175.837 176.094 0.012 0.000 1.021 190 V CA -0.561 61.748 62.300 0.015 0.000 0.848 190 V CB 1.098 32.910 31.823 -0.018 0.000 0.998 190 V HN 0.642 nan 8.190 nan 0.000 0.424 191 V N 0.818 120.746 119.914 0.023 0.000 3.105 191 V HA 0.727 4.542 4.120 -0.508 0.000 0.311 191 V C 0.091 176.192 176.094 0.012 0.000 1.287 191 V CA -0.953 61.355 62.300 0.014 0.000 1.066 191 V CB 1.775 33.613 31.823 0.025 0.000 1.105 191 V HN 0.832 nan 8.190 nan 0.000 0.462 192 E N 0.424 120.628 120.200 0.006 0.000 2.586 192 E HA -0.182 3.863 4.350 -0.508 0.000 0.259 192 E C 1.019 177.620 176.600 0.002 0.000 1.107 192 E CA 0.825 57.231 56.400 0.009 0.000 0.754 192 E CB -1.708 28.008 29.700 0.025 0.000 1.335 192 E HN 2.215 nan 8.360 nan 0.000 0.411 193 G N -1.266 107.521 108.800 -0.021 0.000 2.143 193 G HA2 -0.346 3.309 3.960 -0.508 0.000 0.248 193 G HA3 -0.346 3.309 3.960 -0.508 0.000 0.248 193 G C 0.413 175.290 174.900 -0.038 0.000 0.991 193 G CA 0.077 45.155 45.100 -0.038 0.000 0.689 193 G HN 0.378 nan 8.290 nan 0.000 0.522 194 V N 0.830 120.728 119.914 -0.025 0.000 2.740 194 V HA 0.391 4.207 4.120 -0.508 0.000 0.303 194 V C 1.038 177.090 176.094 -0.070 0.000 1.054 194 V CA 0.324 62.613 62.300 -0.018 0.000 1.106 194 V CB 1.364 33.189 31.823 0.004 0.000 0.957 194 V HN 0.315 nan 8.190 nan 0.000 0.486 195 I N 4.552 125.082 120.570 -0.065 0.000 2.362 195 I HA 0.323 4.188 4.170 -0.508 0.000 0.289 195 I C -0.433 175.643 176.117 -0.068 0.000 0.994 195 I CA -0.526 60.705 61.300 -0.115 0.000 1.158 195 I CB 1.816 39.754 38.000 -0.103 0.000 1.315 195 I HN 0.249 nan 8.210 nan 0.000 0.451 196 V N 6.686 126.552 119.914 -0.080 0.000 2.334 196 V HA 0.194 4.009 4.120 -0.508 0.000 0.267 196 V C 0.402 176.484 176.094 -0.020 0.000 1.040 196 V CA -0.650 61.623 62.300 -0.045 0.000 0.866 196 V CB 0.518 32.316 31.823 -0.041 0.000 1.019 196 V HN 0.691 nan 8.190 nan 0.000 0.468 197 E N 3.419 123.619 120.200 0.000 0.000 2.404 197 E HA 0.120 4.165 4.350 -0.508 0.000 0.261 197 E C 0.409 177.034 176.600 0.042 0.000 1.074 197 E CA -0.257 56.165 56.400 0.038 0.000 0.917 197 E CB 0.805 30.525 29.700 0.034 0.000 0.965 197 E HN 0.867 nan 8.360 nan 0.000 0.433 198 E N 0.767 121.008 120.200 0.068 0.000 2.534 198 E HA -0.062 3.983 4.350 -0.508 0.000 0.264 198 E C 0.623 177.251 176.600 0.047 0.000 0.981 198 E CA 0.420 56.859 56.400 0.065 0.000 0.948 198 E CB 0.089 29.835 29.700 0.077 0.000 0.934 198 E HN 0.737 nan 8.360 nan 0.000 0.459 199 G N 2.722 111.554 108.800 0.053 0.000 2.155 199 G HA2 -0.308 3.347 3.960 -0.508 0.000 0.257 199 G HA3 -0.308 3.347 3.960 -0.508 0.000 0.257 199 G C 0.062 174.988 174.900 0.043 0.000 0.983 199 G CA 0.313 45.441 45.100 0.047 0.000 0.676 199 G HN 0.584 nan 8.290 nan 0.000 0.528 200 S N -1.233 114.493 115.700 0.044 0.000 2.601 200 S HA 0.618 4.783 4.470 -0.508 0.000 0.271 200 S C 0.246 174.892 174.600 0.076 0.000 1.305 200 S CA -0.346 57.876 58.200 0.037 0.000 1.022 200 S CB 2.313 65.523 63.200 0.016 0.000 0.940 200 S HN 0.649 nan 8.310 nan 0.000 0.525 201 V N 3.781 123.739 119.914 0.073 0.000 2.409 201 V HA 0.361 4.176 4.120 -0.508 0.000 0.290 201 V C -0.765 175.402 176.094 0.121 0.000 1.017 201 V CA -0.609 61.774 62.300 0.138 0.000 0.841 201 V CB 1.271 33.136 31.823 0.070 0.000 1.003 201 V HN 0.678 nan 8.190 nan 0.000 0.426 202 I N 3.609 124.274 120.570 0.159 0.000 2.321 202 I HA 0.362 4.227 4.170 -0.508 0.000 0.291 202 I C 0.864 177.064 176.117 0.138 0.000 0.998 202 I CA 0.412 61.765 61.300 0.089 0.000 1.227 202 I CB 1.480 39.497 38.000 0.027 0.000 1.368 202 I HN 0.608 nan 8.210 nan 0.000 0.466 203 S N 6.025 121.779 115.700 0.089 0.000 2.625 203 S HA 0.414 4.579 4.470 -0.508 0.000 0.258 203 S C 0.441 175.081 174.600 0.065 0.000 1.256 203 S CA -0.442 57.818 58.200 0.099 0.000 0.983 203 S CB 0.535 63.766 63.200 0.052 0.000 1.032 203 S HN 0.485 nan 8.310 nan 0.000 0.572 204 M N 1.135 120.775 119.600 0.067 0.000 2.243 204 M HA 0.305 4.480 4.480 -0.508 0.000 0.341 204 M C 1.377 177.663 176.300 -0.023 0.000 1.130 204 M CA 0.821 56.141 55.300 0.033 0.000 1.162 204 M CB 0.132 32.769 32.600 0.062 0.000 1.497 204 M HN 0.948 nan 8.290 nan 0.000 0.456 205 G N 1.822 110.569 108.800 -0.089 0.000 2.323 205 G HA2 -0.161 3.494 3.960 -0.508 0.000 0.292 205 G HA3 -0.161 3.494 3.960 -0.508 0.000 0.292 205 G C -0.480 174.166 174.900 -0.423 0.000 1.040 205 G CA -0.239 44.752 45.100 -0.183 0.000 0.942 205 G HN 0.566 nan 8.290 nan 0.000 0.506 206 V N 0.401 119.991 119.914 -0.540 0.000 2.435 206 V HA 0.626 4.441 4.120 -0.508 0.000 0.290 206 V C -0.354 175.319 176.094 -0.702 0.000 1.030 206 V CA -0.902 61.182 62.300 -0.360 0.000 0.881 206 V CB 1.396 33.152 31.823 -0.111 0.000 0.983 206 V HN 0.269 nan 8.190 nan 0.000 0.445 207 Y N 5.157 125.560 120.300 0.172 0.000 2.345 207 Y HA 0.658 4.897 4.550 -0.518 0.000 0.331 207 Y C -0.188 175.785 175.900 0.123 0.000 0.959 207 Y CA -0.823 57.300 58.100 0.040 0.000 1.204 207 Y CB 1.372 39.731 38.460 -0.169 0.000 1.135 207 Y HN 0.395 nan 8.280 nan 0.000 0.477 208 L N 3.829 125.151 121.223 0.166 0.000 2.319 208 L HA 0.880 4.915 4.340 -0.508 0.000 0.281 208 L C 0.415 177.351 176.870 0.111 0.000 1.005 208 L CA -0.531 54.389 54.840 0.135 0.000 0.828 208 L CB 1.701 43.803 42.059 0.073 0.000 1.227 208 L HN 0.808 nan 8.230 nan 0.000 0.415 209 G N 0.764 109.636 108.800 0.121 0.000 3.015 209 G HA2 0.288 3.943 3.960 -0.508 0.000 0.281 209 G HA3 0.288 3.943 3.960 -0.508 0.000 0.281 209 G C -0.026 174.946 174.900 0.120 0.000 1.386 209 G CA -0.227 44.931 45.100 0.098 0.000 0.959 209 G HN 0.413 nan 8.290 nan 0.000 0.522 210 Q N -0.213 119.652 119.800 0.108 0.000 2.226 210 Q HA -0.052 3.983 4.340 -0.508 0.000 0.204 210 Q C 2.407 178.534 176.000 0.212 0.000 0.975 210 Q CA 1.323 57.209 55.803 0.138 0.000 0.866 210 Q CB -0.025 28.764 28.738 0.085 0.000 0.915 210 Q HN 0.398 nan 8.270 nan 0.000 0.440 211 S N 0.238 116.049 115.700 0.184 0.000 2.558 211 S HA 0.023 4.188 4.470 -0.508 0.000 0.217 211 S C 0.523 175.304 174.600 0.302 0.000 0.975 211 S CA 0.052 58.391 58.200 0.230 0.000 0.912 211 S CB 0.227 63.514 63.200 0.145 0.000 0.776 211 S HN 0.283 nan 8.310 nan 0.000 0.526 212 T N 3.427 118.123 114.554 0.237 0.000 2.834 212 T HA 0.204 4.250 4.350 -0.508 0.000 0.298 212 T C 0.234 174.934 174.700 -0.000 0.000 0.966 212 T CA -0.064 62.140 62.100 0.174 0.000 1.141 212 T CB 0.451 69.431 68.868 0.188 0.000 0.905 212 T HN 0.198 nan 8.240 nan 0.000 0.535 213 R N 2.731 123.187 120.500 -0.073 0.000 2.316 213 R HA 0.316 4.351 4.340 -0.508 0.000 0.314 213 R C -0.179 176.031 176.300 -0.150 0.000 1.069 213 R CA -0.153 55.764 56.100 -0.305 0.000 0.959 213 R CB 0.308 30.509 30.300 -0.165 0.000 0.987 213 R HN 0.607 nan 8.270 nan 0.000 0.446 214 I N 4.521 124.999 120.570 -0.154 0.000 2.347 214 I HA 0.099 3.964 4.170 -0.508 0.000 0.283 214 I C -0.694 175.483 176.117 0.099 0.000 1.058 214 I CA -0.706 60.592 61.300 -0.004 0.000 1.202 214 I CB 0.360 38.367 38.000 0.012 0.000 1.386 214 I HN 0.494 nan 8.210 nan 0.000 0.475 215 Y N 6.076 126.346 120.300 -0.050 0.000 2.336 215 Y HA 0.221 4.465 4.550 -0.509 0.000 0.335 215 Y C 0.119 176.025 175.900 0.010 0.000 1.046 215 Y CA -0.654 57.426 58.100 -0.033 0.000 1.198 215 Y CB 0.736 39.156 38.460 -0.067 0.000 1.182 215 Y HN 0.429 nan 8.280 nan 0.000 0.502 216 D N 6.730 126.789 120.400 -0.568 0.000 2.456 216 D HA 0.112 4.447 4.640 -0.508 0.000 0.219 216 D C 1.014 176.804 176.300 -0.850 0.000 1.126 216 D CA -0.379 53.337 54.000 -0.474 0.000 0.890 216 D CB 0.602 41.305 40.800 -0.162 0.000 1.025 216 D HN 0.875 nan 8.370 nan 0.000 0.511 217 R N 2.728 122.788 120.500 -0.734 0.000 2.159 217 R HA -0.148 3.887 4.340 -0.508 0.000 0.237 217 R C 1.486 177.644 176.300 -0.237 0.000 1.131 217 R CA 1.052 56.860 56.100 -0.486 0.000 0.982 217 R CB -0.056 30.181 30.300 -0.105 0.000 0.868 217 R HN 0.386 nan 8.270 nan 0.000 0.453 218 E N 0.845 120.929 120.200 -0.193 0.000 2.028 218 E HA -0.137 3.908 4.350 -0.508 0.000 0.190 218 E C 1.685 178.228 176.600 -0.094 0.000 0.984 218 E CA 1.830 58.167 56.400 -0.104 0.000 0.800 218 E CB 0.144 29.798 29.700 -0.077 0.000 0.758 218 E HN 0.558 nan 8.360 nan 0.000 0.448 219 T N -3.656 110.827 114.554 -0.119 0.000 3.057 219 T HA 0.215 4.260 4.350 -0.508 0.000 0.254 219 T C 1.463 176.116 174.700 -0.077 0.000 1.094 219 T CA 0.818 62.871 62.100 -0.078 0.000 1.088 219 T CB 0.620 69.453 68.868 -0.057 0.000 0.934 219 T HN 0.344 nan 8.240 nan 0.000 0.497 220 G N 1.232 109.941 108.800 -0.152 0.000 2.179 220 G HA2 -0.282 3.373 3.960 -0.508 0.000 0.260 220 G HA3 -0.282 3.373 3.960 -0.508 0.000 0.260 220 G C -0.141 174.763 174.900 0.007 0.000 0.977 220 G CA 0.314 45.410 45.100 -0.008 0.000 0.641 220 G HN 0.864 nan 8.290 nan 0.000 0.533 221 E N 0.379 120.512 120.200 -0.111 0.000 2.360 221 E HA 0.457 4.503 4.350 -0.508 0.000 0.269 221 E C 0.212 176.703 176.600 -0.182 0.000 1.022 221 E CA -0.447 55.863 56.400 -0.151 0.000 0.887 221 E CB 0.217 29.790 29.700 -0.211 0.000 0.990 221 E HN 0.328 nan 8.360 nan 0.000 0.426 222 I N 5.584 126.052 120.570 -0.170 0.000 2.362 222 I HA 0.222 4.087 4.170 -0.508 0.000 0.289 222 I C 0.055 175.999 176.117 -0.289 0.000 0.994 222 I CA -0.671 60.554 61.300 -0.124 0.000 1.158 222 I CB 0.955 38.943 38.000 -0.020 0.000 1.315 222 I HN 0.533 nan 8.210 nan 0.000 0.451 223 H N 5.837 124.831 119.070 -0.127 0.000 2.544 223 H HA 0.483 4.734 4.556 -0.508 0.000 0.342 223 H C -1.408 173.765 175.328 -0.258 0.000 1.185 223 H CA -0.402 55.597 56.048 -0.081 0.000 1.264 223 H CB 2.113 31.854 29.762 -0.036 0.000 1.607 223 H HN 0.388 nan 8.280 nan 0.000 0.550 224 Y N -1.395 119.010 120.300 0.175 0.000 2.396 224 Y HA 0.343 4.588 4.550 -0.509 0.000 0.332 224 Y C 0.859 176.817 175.900 0.095 0.000 1.034 224 Y CA 0.116 58.284 58.100 0.113 0.000 1.057 224 Y CB 2.096 40.602 38.460 0.076 0.000 1.220 224 Y HN 0.998 nan 8.280 nan 0.000 0.440 225 G N 2.713 111.640 108.800 0.213 0.000 2.195 225 G HA2 -0.228 3.427 3.960 -0.508 0.000 0.246 225 G HA3 -0.228 3.427 3.960 -0.508 0.000 0.246 225 G C -0.157 174.791 174.900 0.080 0.000 0.984 225 G CA 0.249 45.429 45.100 0.133 0.000 0.633 225 G HN 0.850 nan 8.290 nan 0.000 0.525 226 R N -1.974 118.568 120.500 0.070 0.000 2.687 226 R HA 0.628 4.664 4.340 -0.508 0.000 0.265 226 R C -1.549 174.722 176.300 -0.049 0.000 1.048 226 R CA -0.927 55.182 56.100 0.015 0.000 0.884 226 R CB 1.164 31.483 30.300 0.032 0.000 1.258 226 R HN 0.408 nan 8.270 nan 0.000 0.469 227 V N 2.568 122.440 119.914 -0.070 0.000 2.328 227 V HA 0.410 4.225 4.120 -0.508 0.000 0.278 227 V C -2.148 173.874 176.094 -0.120 0.000 1.021 227 V CA -2.215 60.013 62.300 -0.121 0.000 0.838 227 V CB 1.407 33.188 31.823 -0.069 0.000 0.999 227 V HN 0.702 nan 8.190 nan 0.000 0.447 228 P HA 0.089 nan 4.420 nan 0.000 0.266 228 P C 0.065 177.325 177.300 -0.067 0.000 1.195 228 P CA 0.196 63.217 63.100 -0.131 0.000 0.768 228 P CB 0.470 32.052 31.700 -0.197 0.000 0.838 229 A N 3.527 126.333 122.820 -0.024 0.000 2.587 229 A HA 0.338 4.353 4.320 -0.508 0.000 0.233 229 A C 1.615 179.193 177.584 -0.011 0.000 1.049 229 A CA 0.844 52.879 52.037 -0.003 0.000 0.754 229 A CB -1.399 17.610 19.000 0.015 0.000 0.977 229 A HN 0.924 nan 8.150 nan 0.000 0.509 230 G N 1.665 110.464 108.800 -0.002 0.000 2.155 230 G HA2 -0.207 3.448 3.960 -0.508 0.000 0.257 230 G HA3 -0.207 3.448 3.960 -0.508 0.000 0.257 230 G C 0.416 175.306 174.900 -0.016 0.000 0.983 230 G CA 0.541 45.638 45.100 -0.004 0.000 0.676 230 G HN 1.361 nan 8.290 nan 0.000 0.528 231 S N -1.124 114.560 115.700 -0.026 0.000 2.601 231 S HA 0.630 4.795 4.470 -0.508 0.000 0.271 231 S C 0.262 174.851 174.600 -0.019 0.000 1.305 231 S CA -0.470 57.709 58.200 -0.036 0.000 1.022 231 S CB 2.523 65.684 63.200 -0.065 0.000 0.940 231 S HN 0.674 nan 8.310 nan 0.000 0.525 232 V N 2.753 122.653 119.914 -0.023 0.000 2.357 232 V HA 0.408 4.223 4.120 -0.508 0.000 0.284 232 V C -0.437 175.647 176.094 -0.016 0.000 1.018 232 V CA -0.577 61.716 62.300 -0.011 0.000 0.841 232 V CB 1.270 33.082 31.823 -0.018 0.000 0.991 232 V HN 0.689 nan 8.190 nan 0.000 0.437 233 V N 5.970 125.882 119.914 -0.004 0.000 2.513 233 V HA 0.780 4.595 4.120 -0.508 0.000 0.299 233 V C -0.089 176.004 176.094 -0.002 0.000 1.035 233 V CA -0.526 61.767 62.300 -0.011 0.000 0.889 233 V CB 1.915 33.730 31.823 -0.013 0.000 0.988 233 V HN 0.767 nan 8.190 nan 0.000 0.440 234 V N 0.983 120.890 119.914 -0.011 0.000 3.160 234 V HA 0.732 4.547 4.120 -0.508 0.000 0.310 234 V C -0.145 175.932 176.094 -0.028 0.000 1.181 234 V CA -0.706 61.591 62.300 -0.005 0.000 1.047 234 V CB 2.039 33.862 31.823 0.001 0.000 1.068 234 V HN 0.673 nan 8.190 nan 0.000 0.441 235 S N 0.516 116.209 115.700 -0.010 0.000 2.564 235 S HA 0.795 4.961 4.470 -0.508 0.000 0.278 235 S C 0.363 174.900 174.600 -0.106 0.000 1.333 235 S CA 0.513 58.679 58.200 -0.058 0.000 1.048 235 S CB 0.867 64.147 63.200 0.134 0.000 0.900 235 S HN 1.573 nan 8.310 nan 0.000 0.505 236 G N 1.942 110.588 108.800 -0.256 0.000 2.731 236 G HA2 0.534 4.189 3.960 -0.508 0.000 0.309 236 G HA3 0.534 4.189 3.960 -0.508 0.000 0.309 236 G C -1.591 173.176 174.900 -0.222 0.000 1.273 236 G CA -0.676 44.328 45.100 -0.161 0.000 0.798 236 G HN 0.619 nan 8.290 nan 0.000 0.509 237 N N -1.279 117.342 118.700 -0.132 0.000 2.494 237 N HA 0.561 4.996 4.740 -0.508 0.000 0.270 237 N C -1.704 173.732 175.510 -0.122 0.000 1.285 237 N CA -0.613 52.374 53.050 -0.105 0.000 0.812 237 N CB 2.753 41.223 38.487 -0.029 0.000 1.557 237 N HN 0.259 nan 8.380 nan 0.000 0.487 238 L N 1.939 123.087 121.223 -0.126 0.000 2.365 238 L HA 0.554 4.589 4.340 -0.508 0.000 0.273 238 L C -2.339 174.436 176.870 -0.158 0.000 1.000 238 L CA -1.799 52.936 54.840 -0.175 0.000 0.819 238 L CB 2.195 44.122 42.059 -0.220 0.000 1.284 238 L HN 0.349 nan 8.230 nan 0.000 0.418 239 P HA 0.137 nan 4.420 nan 0.000 0.274 239 P C -0.511 176.623 177.300 -0.276 0.000 1.231 239 P CA -0.479 62.496 63.100 -0.209 0.000 0.790 239 P CB 0.933 32.539 31.700 -0.157 0.000 0.951 240 S N 0.321 115.745 115.700 -0.459 0.000 2.617 240 S HA 0.379 4.544 4.470 -0.508 0.000 0.259 240 S C 1.711 176.161 174.600 -0.250 0.000 1.301 240 S CA 0.144 58.051 58.200 -0.488 0.000 0.984 240 S CB -0.157 62.453 63.200 -0.983 0.000 0.954 240 S HN 0.514 nan 8.310 nan 0.000 0.572 241 K N 0.479 120.786 120.400 -0.154 0.000 2.097 241 K HA -0.122 3.893 4.320 -0.508 0.000 0.206 241 K C 1.311 177.868 176.600 -0.072 0.000 1.049 241 K CA 1.925 58.160 56.287 -0.086 0.000 0.933 241 K CB -1.671 30.804 32.500 -0.042 0.000 0.717 241 K HN 0.947 nan 8.250 nan 0.000 0.442 242 D N -2.620 117.740 120.400 -0.066 0.000 2.340 242 D HA 0.207 4.542 4.640 -0.508 0.000 0.220 242 D C 1.178 177.450 176.300 -0.048 0.000 1.039 242 D CA 0.609 54.589 54.000 -0.033 0.000 0.866 242 D CB -0.134 40.673 40.800 0.011 0.000 0.913 242 D HN 0.592 nan 8.370 nan 0.000 0.523 243 G N 0.146 108.884 108.800 -0.104 0.000 2.175 243 G HA2 -0.400 3.255 3.960 -0.508 0.000 0.265 243 G HA3 -0.400 3.255 3.960 -0.508 0.000 0.265 243 G C 1.198 176.063 174.900 -0.058 0.000 0.979 243 G CA 0.757 45.798 45.100 -0.097 0.000 0.663 243 G HN 0.434 nan 8.290 nan 0.000 0.533 244 S N -0.878 114.806 115.700 -0.027 0.000 2.402 244 S HA 0.256 4.421 4.470 -0.508 0.000 0.229 244 S C 0.865 175.586 174.600 0.201 0.000 1.021 244 S CA 1.970 60.232 58.200 0.103 0.000 0.974 244 S CB -0.141 63.185 63.200 0.210 0.000 0.800 244 S HN 1.614 nan 8.310 nan 0.000 0.484 245 Y N -0.973 119.328 120.300 0.001 0.000 2.764 245 Y HA 0.685 4.930 4.550 -0.509 0.000 0.331 245 Y C -0.846 175.056 175.900 0.003 0.000 1.280 245 Y CA -1.158 56.945 58.100 0.005 0.000 1.065 245 Y CB 0.680 39.145 38.460 0.009 0.000 1.319 245 Y HN -0.014 nan 8.280 nan 0.000 0.453 246 S N 0.996 116.732 115.700 0.060 0.000 2.595 246 S HA 0.871 5.036 4.470 -0.508 0.000 0.281 246 S C -1.727 172.964 174.600 0.152 0.000 1.117 246 S CA -0.881 57.297 58.200 -0.037 0.000 0.873 246 S CB 2.006 65.183 63.200 -0.037 0.000 1.108 246 S HN 0.840 nan 8.310 nan 0.000 0.477 247 L N 1.746 123.026 121.223 0.095 0.000 2.354 247 L HA 0.526 4.561 4.340 -0.508 0.000 0.269 247 L C -0.644 176.307 176.870 0.135 0.000 1.005 247 L CA -1.177 53.763 54.840 0.167 0.000 0.819 247 L CB 1.621 43.793 42.059 0.188 0.000 1.311 247 L HN 0.882 nan 8.230 nan 0.000 0.423 248 Y N 2.364 122.706 120.300 0.070 0.000 2.788 248 Y HA 0.171 4.418 4.550 -0.505 0.000 0.341 248 Y C 0.227 176.161 175.900 0.056 0.000 1.258 248 Y CA 0.047 58.187 58.100 0.068 0.000 1.503 248 Y CB 0.559 39.072 38.460 0.088 0.000 1.325 248 Y HN 0.764 nan 8.280 nan 0.000 0.614 249 C N 3.234 122.077 119.300 -0.763 0.000 3.321 249 C HA 0.907 5.062 4.460 -0.508 0.000 0.329 249 C C -0.761 173.838 174.990 -0.651 0.000 1.394 249 C CA -0.770 57.963 59.018 -0.474 0.000 1.291 249 C CB 0.749 28.372 27.740 -0.194 0.000 1.606 249 C HN 1.213 nan 8.230 nan 0.000 0.463 250 A N 0.871 123.534 122.820 -0.261 0.000 2.305 250 A HA 0.802 4.818 4.320 -0.508 0.000 0.322 250 A C -0.680 176.869 177.584 -0.057 0.000 1.187 250 A CA -0.450 51.498 52.037 -0.147 0.000 0.825 250 A CB 0.786 19.771 19.000 -0.025 0.000 1.164 250 A HN 1.570 nan 8.150 nan 0.000 0.498 251 V N 3.630 123.521 119.914 -0.039 0.000 2.448 251 V HA 0.312 4.127 4.120 -0.508 0.000 0.295 251 V C -0.185 175.897 176.094 -0.019 0.000 1.025 251 V CA -0.257 62.053 62.300 0.016 0.000 0.859 251 V CB 1.551 33.404 31.823 0.049 0.000 0.988 251 V HN 0.760 nan 8.190 nan 0.000 0.431 252 I N 5.290 125.833 120.570 -0.044 0.000 2.308 252 I HA 0.099 3.964 4.170 -0.508 0.000 0.293 252 I C 1.197 177.275 176.117 -0.065 0.000 1.078 252 I CA -0.033 61.230 61.300 -0.061 0.000 1.292 252 I CB 1.348 39.300 38.000 -0.080 0.000 1.423 252 I HN 0.662 nan 8.210 nan 0.000 0.493 253 V N 3.280 123.169 119.914 -0.042 0.000 3.052 253 V HA 0.182 3.997 4.120 -0.508 0.000 0.254 253 V C 0.594 176.666 176.094 -0.037 0.000 1.100 253 V CA 0.733 63.012 62.300 -0.035 0.000 1.112 253 V CB -0.971 30.840 31.823 -0.020 0.000 0.738 253 V HN 0.891 nan 8.190 nan 0.000 0.469 254 K N -1.064 119.313 120.400 -0.038 0.000 3.073 254 K HA 0.360 4.375 4.320 -0.508 0.000 0.300 254 K C -1.523 175.057 176.600 -0.033 0.000 1.082 254 K CA -0.987 55.280 56.287 -0.034 0.000 0.803 254 K CB 1.069 33.552 32.500 -0.028 0.000 1.488 254 K HN -0.109 nan 8.250 nan 0.000 0.372 255 K N 1.599 121.982 120.400 -0.028 0.000 2.138 255 K HA 0.293 4.308 4.320 -0.508 0.000 0.263 255 K C -0.517 176.069 176.600 -0.023 0.000 0.965 255 K CA -0.592 55.680 56.287 -0.025 0.000 0.868 255 K CB 1.760 34.247 32.500 -0.021 0.000 1.083 255 K HN 0.538 nan 8.250 nan 0.000 0.443 256 V N 5.162 125.064 119.914 -0.020 0.000 2.625 256 V HA -0.152 3.664 4.120 -0.508 0.000 0.305 256 V C 0.551 176.632 176.094 -0.023 0.000 1.055 256 V CA 0.572 62.858 62.300 -0.022 0.000 1.209 256 V CB -0.054 31.760 31.823 -0.015 0.000 0.877 256 V HN 0.876 nan 8.190 nan 0.000 0.489 257 D N 4.034 124.417 120.400 -0.029 0.000 2.758 257 D HA 0.620 4.955 4.640 -0.508 0.000 0.279 257 D C 0.798 177.078 176.300 -0.032 0.000 1.111 257 D CA -0.121 53.863 54.000 -0.027 0.000 1.109 257 D CB 1.295 42.080 40.800 -0.025 0.000 1.428 257 D HN 0.377 nan 8.370 nan 0.000 0.586 258 A N -0.368 122.434 122.820 -0.029 0.000 1.930 258 A HA -0.164 3.851 4.320 -0.508 0.000 0.217 258 A C 1.949 179.508 177.584 -0.041 0.000 1.175 258 A CA 2.271 54.288 52.037 -0.032 0.000 0.627 258 A CB -0.871 18.114 19.000 -0.025 0.000 0.815 258 A HN 0.641 nan 8.150 nan 0.000 0.443 259 K N -0.619 119.757 120.400 -0.040 0.000 2.057 259 K HA -0.142 3.873 4.320 -0.508 0.000 0.207 259 K C 1.881 178.442 176.600 -0.065 0.000 1.049 259 K CA 1.996 58.255 56.287 -0.047 0.000 0.931 259 K CB -0.437 32.040 32.500 -0.039 0.000 0.714 259 K HN 0.397 nan 8.250 nan 0.000 0.440 260 T N 0.885 115.399 114.554 -0.067 0.000 2.674 260 T HA -0.083 3.962 4.350 -0.508 0.000 0.265 260 T C 1.796 176.423 174.700 -0.122 0.000 1.039 260 T CA 1.381 63.425 62.100 -0.094 0.000 1.150 260 T CB -0.233 68.588 68.868 -0.077 0.000 0.864 260 T HN 0.322 nan 8.240 nan 0.000 0.427 261 R N 0.634 121.080 120.500 -0.090 0.000 2.170 261 R HA -0.074 3.962 4.340 -0.508 0.000 0.242 261 R C 2.740 178.978 176.300 -0.103 0.000 1.145 261 R CA 1.175 57.222 56.100 -0.090 0.000 0.984 261 R CB -0.637 29.631 30.300 -0.053 0.000 0.869 261 R HN 0.464 nan 8.270 nan 0.000 0.455 262 G N 1.044 109.788 108.800 -0.093 0.000 2.471 262 G HA2 -0.222 3.433 3.960 -0.508 0.000 0.219 262 G HA3 -0.222 3.433 3.960 -0.508 0.000 0.219 262 G C 1.044 175.873 174.900 -0.117 0.000 1.125 262 G CA 0.495 45.543 45.100 -0.087 0.000 0.775 262 G HN 0.338 nan 8.290 nan 0.000 0.548 263 K N -0.215 120.084 120.400 -0.168 0.000 2.355 263 K HA 0.238 4.254 4.320 -0.508 0.000 0.198 263 K C 1.117 177.496 176.600 -0.368 0.000 1.039 263 K CA 0.406 56.560 56.287 -0.221 0.000 1.075 263 K CB 1.150 33.524 32.500 -0.211 0.000 0.870 263 K HN 0.310 nan 8.250 nan 0.000 0.540 264 V N -2.568 117.107 119.914 -0.399 0.000 3.166 264 V HA 0.380 4.195 4.120 -0.508 0.000 0.332 264 V C 0.445 176.386 176.094 -0.255 0.000 1.434 264 V CA -0.578 61.348 62.300 -0.623 0.000 1.121 264 V CB 0.121 31.349 31.823 -0.993 0.000 1.062 264 V HN 0.070 nan 8.190 nan 0.000 0.489 265 G N 1.139 109.848 108.800 -0.151 0.000 2.491 265 G HA2 0.482 4.137 3.960 -0.508 0.000 0.242 265 G HA3 0.482 4.137 3.960 -0.508 0.000 0.242 265 G C -0.031 174.862 174.900 -0.010 0.000 1.266 265 G CA -0.445 44.623 45.100 -0.053 0.000 0.844 265 G HN 0.291 nan 8.290 nan 0.000 0.571 266 I N 1.444 122.038 120.570 0.041 0.000 2.696 266 I HA 0.006 3.871 4.170 -0.508 0.000 0.284 266 I C 0.127 176.270 176.117 0.043 0.000 1.129 266 I CA -0.388 60.957 61.300 0.074 0.000 1.410 266 I CB 1.295 39.351 38.000 0.094 0.000 1.399 266 I HN 0.388 nan 8.210 nan 0.000 0.579 267 N N 5.544 124.273 118.700 0.049 0.000 2.527 267 N HA 0.082 4.517 4.740 -0.508 0.000 0.236 267 N C 0.845 176.374 175.510 0.033 0.000 0.999 267 N CA -0.250 52.818 53.050 0.030 0.000 0.935 267 N CB 0.702 39.204 38.487 0.026 0.000 1.132 267 N HN 0.407 nan 8.380 nan 0.000 0.511 268 E N 3.073 123.289 120.200 0.026 0.000 2.265 268 E HA -0.136 3.909 4.350 -0.508 0.000 0.196 268 E C 1.196 177.807 176.600 0.018 0.000 0.996 268 E CA 0.624 57.039 56.400 0.025 0.000 0.832 268 E CB 0.273 29.986 29.700 0.021 0.000 0.756 268 E HN 0.645 nan 8.360 nan 0.000 0.491 269 L N 0.509 121.741 121.223 0.014 0.000 2.275 269 L HA -0.107 3.929 4.340 -0.508 0.000 0.215 269 L C 2.201 179.076 176.870 0.007 0.000 1.119 269 L CA 0.665 55.510 54.840 0.008 0.000 0.790 269 L CB -0.231 41.831 42.059 0.004 0.000 0.919 269 L HN 0.140 nan 8.230 nan 0.000 0.443 270 L N -1.330 119.900 121.223 0.013 0.000 2.567 270 L HA 0.062 4.097 4.340 -0.508 0.000 0.225 270 L C 1.298 178.174 176.870 0.011 0.000 1.119 270 L CA -0.184 54.662 54.840 0.010 0.000 0.871 270 L CB -0.261 41.808 42.059 0.017 0.000 1.036 270 L HN 0.162 nan 8.230 nan 0.000 0.459 271 R N 0.202 120.712 120.500 0.017 0.000 2.571 271 R HA 0.249 4.284 4.340 -0.508 0.000 0.259 271 R C 0.183 176.491 176.300 0.013 0.000 1.226 271 R CA -0.339 55.774 56.100 0.021 0.000 1.157 271 R CB -0.228 30.090 30.300 0.030 0.000 1.220 271 R HN -0.134 nan 8.270 nan 0.000 0.605 272 T N 1.845 116.410 114.554 0.017 0.000 2.902 272 T HA 0.149 4.194 4.350 -0.508 0.000 0.301 272 T C 0.705 175.407 174.700 0.003 0.000 1.012 272 T CA 0.169 62.273 62.100 0.006 0.000 1.151 272 T CB 0.072 68.945 68.868 0.009 0.000 0.946 272 T HN 0.231 nan 8.240 nan 0.000 0.542 273 I N 3.135 123.702 120.570 -0.005 0.000 2.281 273 I HA 0.247 4.112 4.170 -0.508 0.000 0.293 273 I C 1.218 177.332 176.117 -0.005 0.000 1.085 273 I CA -0.495 60.803 61.300 -0.004 0.000 1.257 273 I CB -0.200 37.795 38.000 -0.009 0.000 1.430 273 I HN 0.795 nan 8.210 nan 0.000 0.489 274 D N 0.000 120.400 120.400 0.000 0.000 6.856 274 D HA 0.000 4.335 4.640 -0.508 0.000 0.175 274 D CA 0.000 54.000 54.000 0.001 0.000 0.868 274 D CB 0.000 40.804 40.800 0.006 0.000 0.688 274 D HN 0.000 nan 8.370 nan 0.000 0.683