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 1fsa_1_A DATA FIRST_RESID 1 DATA SEQUENCE TDQAAFDTNI VTLTRFVMEQ GRKARGTGEM TQLLNSLCTA VAAISTAVRK DATA SEQUENCE AGIAHLYGIA GSTNVTGDQV KKLDVLSNDL VINVLKSSFA TCVLVTEEDK DATA SEQUENCE NAIIVEPEKR GKYVVCFDPL DGSSNIDCLV SIGTIFGIYR KNSTDEPSEK DATA SEQUENCE DALQPGRNLV AAGYALYGSA TMLVLAMVNG VNCFMLDPAI GEFILVDRNV DATA SEQUENCE KIKKKGSIYS INEGYAKEFD PAITEYIQRK KFPPDNSAPY GARYVGSMVA DATA SEQUENCE DVHRTLVYGG IFMYPANKKS PKGKLRLLYE CNPMAYVMEK AGGLATTGKE DATA SEQUENCE AVLDIVPTDI HQRAPIILGS PEDVTELLEI YQKHAAK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.691 174.700 -0.014 0.000 1.109 1 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 1 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 2 D N 1.515 121.905 120.400 -0.016 0.000 2.181 2 D HA 0.066 4.705 4.640 -0.000 0.000 0.282 2 D C 0.261 176.550 176.300 -0.018 0.000 1.244 2 D CA 0.059 54.050 54.000 -0.014 0.000 1.190 2 D CB 1.011 41.806 40.800 -0.009 0.000 1.845 2 D HN 0.521 nan 8.370 nan 0.000 0.485 3 Q N 0.513 120.301 119.800 -0.019 0.000 2.548 3 Q HA 0.531 4.871 4.340 -0.000 0.000 0.232 3 Q C -2.304 173.684 176.000 -0.021 0.000 0.838 3 Q CA -0.316 55.474 55.803 -0.022 0.000 1.032 3 Q CB 1.764 30.494 28.738 -0.013 0.000 1.548 3 Q HN 0.397 nan 8.270 nan 0.000 0.479 4 A N 2.600 125.400 122.820 -0.035 0.000 2.475 4 A HA 0.692 5.012 4.320 -0.000 0.000 0.300 4 A C -0.641 176.903 177.584 -0.067 0.000 1.089 4 A CA 0.144 52.162 52.037 -0.031 0.000 0.948 4 A CB 0.272 19.260 19.000 -0.021 0.000 1.508 4 A HN 0.858 nan 8.150 nan 0.000 0.385 5 A N 1.482 124.269 122.820 -0.056 0.000 2.311 5 A HA 0.661 4.981 4.320 -0.000 0.000 0.269 5 A C 0.092 177.612 177.584 -0.107 0.000 1.514 5 A CA -0.091 51.877 52.037 -0.115 0.000 0.827 5 A CB -0.362 18.642 19.000 0.005 0.000 1.358 5 A HN 1.133 nan 8.150 nan 0.000 0.549 6 F N 1.301 121.257 119.950 0.010 0.000 2.531 6 F HA 0.128 4.655 4.527 -0.000 0.000 0.340 6 F C 0.144 175.951 175.800 0.012 0.000 1.247 6 F CA 0.644 58.650 58.000 0.010 0.000 1.027 6 F CB -0.437 38.568 39.000 0.009 0.000 1.241 6 F HN 0.251 nan 8.300 nan 0.000 0.622 7 D N 1.043 121.521 120.400 0.129 0.000 2.374 7 D HA 0.659 5.299 4.640 -0.000 0.000 0.239 7 D C -0.385 175.964 176.300 0.082 0.000 0.991 7 D CA -0.526 53.529 54.000 0.091 0.000 0.960 7 D CB 2.241 43.073 40.800 0.053 0.000 1.284 7 D HN 0.206 nan 8.370 nan 0.000 0.512 8 T N 0.618 115.213 114.554 0.068 0.000 3.802 8 T HA 0.320 4.670 4.350 -0.000 0.000 0.397 8 T C -1.411 173.322 174.700 0.054 0.000 1.404 8 T CA -0.926 61.211 62.100 0.062 0.000 1.151 8 T CB 0.696 69.603 68.868 0.064 0.000 1.329 8 T HN 0.606 nan 8.240 nan 0.000 0.474 9 N N 1.676 120.410 118.700 0.056 0.000 2.577 9 N HA 0.767 5.507 4.740 -0.000 0.000 0.285 9 N C -0.816 174.731 175.510 0.061 0.000 1.309 9 N CA -1.056 52.026 53.050 0.053 0.000 0.798 9 N CB 0.715 39.231 38.487 0.048 0.000 1.463 9 N HN 0.480 nan 8.380 nan 0.000 0.518 10 I N 0.238 120.842 120.570 0.057 0.000 2.710 10 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 10 I C -1.005 175.163 176.117 0.085 0.000 1.181 10 I CA 0.211 61.550 61.300 0.065 0.000 1.430 10 I CB 0.253 38.283 38.000 0.051 0.000 1.367 10 I HN 0.380 nan 8.210 nan 0.000 0.577 11 V N 6.962 126.944 119.914 0.113 0.000 2.509 11 V HA 0.304 4.424 4.120 -0.000 0.000 0.289 11 V C 0.053 176.250 176.094 0.171 0.000 1.026 11 V CA -0.580 61.814 62.300 0.156 0.000 0.872 11 V CB 1.525 33.477 31.823 0.215 0.000 1.017 11 V HN 0.887 nan 8.190 nan 0.000 0.436 12 T N 1.818 116.447 114.554 0.125 0.000 2.816 12 T HA 0.449 4.799 4.350 -0.000 0.000 0.282 12 T C 1.028 175.738 174.700 0.017 0.000 0.993 12 T CA -0.317 61.834 62.100 0.085 0.000 0.994 12 T CB 1.465 70.364 68.868 0.052 0.000 1.025 12 T HN 0.319 nan 8.240 nan 0.000 0.529 13 L N 1.619 122.745 121.223 -0.161 0.000 1.948 13 L HA -0.043 4.296 4.340 -0.000 0.000 0.212 13 L C 2.915 179.665 176.870 -0.200 0.000 1.074 13 L CA 3.001 57.518 54.840 -0.538 0.000 0.753 13 L CB -1.724 39.972 42.059 -0.605 0.000 0.888 13 L HN 1.108 nan 8.230 nan 0.000 0.432 14 T N -1.670 112.805 114.554 -0.131 0.000 2.635 14 T HA -0.430 3.920 4.350 -0.000 0.000 0.265 14 T C 2.038 176.729 174.700 -0.014 0.000 1.058 14 T CA 2.184 64.243 62.100 -0.068 0.000 1.162 14 T CB -0.860 67.982 68.868 -0.044 0.000 0.859 14 T HN 0.503 nan 8.240 nan 0.000 0.449 15 R N -0.065 120.448 120.500 0.022 0.000 2.070 15 R HA -0.059 4.281 4.340 -0.000 0.000 0.233 15 R C 2.359 178.701 176.300 0.071 0.000 1.137 15 R CA 1.659 57.785 56.100 0.042 0.000 0.945 15 R CB -0.647 29.691 30.300 0.063 0.000 0.845 15 R HN 0.473 nan 8.270 nan 0.000 0.430 16 F N 1.004 120.929 119.950 -0.042 0.000 2.043 16 F HA -0.293 4.234 4.527 -0.000 0.000 0.297 16 F C 2.102 177.884 175.800 -0.030 0.000 1.118 16 F CA 2.049 60.046 58.000 -0.004 0.000 1.202 16 F CB -0.724 38.292 39.000 0.025 0.000 0.965 16 F HN -0.144 nan 8.300 nan 0.000 0.482 17 V N 0.495 120.528 119.914 0.197 0.000 2.252 17 V HA -0.395 3.725 4.120 -0.000 0.000 0.249 17 V C 2.424 178.473 176.094 -0.074 0.000 1.056 17 V CA 2.321 64.649 62.300 0.047 0.000 1.022 17 V CB -0.695 31.134 31.823 0.010 0.000 0.641 17 V HN 0.552 nan 8.190 nan 0.000 0.445 18 M N 0.441 120.009 119.600 -0.052 0.000 2.088 18 M HA -0.258 4.221 4.480 -0.000 0.000 0.256 18 M C 2.030 178.284 176.300 -0.077 0.000 1.071 18 M CA 2.041 57.308 55.300 -0.055 0.000 1.097 18 M CB -0.873 31.706 32.600 -0.034 0.000 1.315 18 M HN 0.486 nan 8.290 nan 0.000 0.406 19 E N -1.160 118.977 120.200 -0.105 0.000 2.150 19 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 19 E C 2.052 178.563 176.600 -0.148 0.000 0.985 19 E CA 0.896 57.228 56.400 -0.113 0.000 0.814 19 E CB -0.287 29.344 29.700 -0.115 0.000 0.752 19 E HN 0.583 nan 8.360 nan 0.000 0.466 20 Q N 0.054 119.718 119.800 -0.226 0.000 2.124 20 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 20 Q C 2.290 178.227 176.000 -0.105 0.000 0.977 20 Q CA 1.581 57.257 55.803 -0.211 0.000 0.850 20 Q CB -0.482 28.085 28.738 -0.285 0.000 0.901 20 Q HN 0.401 nan 8.270 nan 0.000 0.429 21 G N -0.034 108.718 108.800 -0.080 0.000 2.464 21 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 21 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 21 G C 1.603 176.484 174.900 -0.031 0.000 1.138 21 G CA 0.078 45.154 45.100 -0.040 0.000 0.793 21 G HN 0.229 nan 8.290 nan 0.000 0.539 22 R N 0.277 120.752 120.500 -0.043 0.000 2.066 22 R HA 0.048 4.388 4.340 -0.000 0.000 0.232 22 R C 2.562 178.845 176.300 -0.029 0.000 1.131 22 R CA 1.179 57.259 56.100 -0.032 0.000 0.955 22 R CB -0.186 30.092 30.300 -0.037 0.000 0.851 22 R HN 0.223 nan 8.270 nan 0.000 0.432 23 K N -0.105 120.270 120.400 -0.041 0.000 2.113 23 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 23 K C 0.956 177.545 176.600 -0.019 0.000 1.047 23 K CA 1.510 57.776 56.287 -0.035 0.000 0.928 23 K CB 0.025 32.495 32.500 -0.050 0.000 0.716 23 K HN 0.115 nan 8.250 nan 0.000 0.446 24 A N 1.138 123.949 122.820 -0.015 0.000 3.041 24 A HA 0.227 4.547 4.320 -0.000 0.000 0.307 24 A C -0.672 176.916 177.584 0.006 0.000 1.116 24 A CA -0.567 51.470 52.037 0.000 0.000 1.001 24 A CB -0.085 18.920 19.000 0.009 0.000 1.112 24 A HN 0.217 nan 8.150 nan 0.000 0.556 25 R N 0.030 120.531 120.500 0.001 0.000 1.946 25 R HA -0.202 4.138 4.340 -0.000 0.000 0.197 25 R C 0.804 177.112 176.300 0.013 0.000 0.624 25 R CA 0.736 56.838 56.100 0.004 0.000 0.407 25 R CB -1.572 28.730 30.300 0.004 0.000 1.447 25 R HN 0.688 nan 8.270 nan 0.000 0.555 26 G N -0.238 108.572 108.800 0.017 0.000 2.507 26 G HA2 0.229 4.189 3.960 -0.000 0.000 0.271 26 G HA3 0.229 4.189 3.960 -0.000 0.000 0.271 26 G C 1.176 176.093 174.900 0.028 0.000 1.189 26 G CA -0.165 44.955 45.100 0.034 0.000 0.859 26 G HN 0.366 nan 8.290 nan 0.000 0.542 27 T N -2.341 112.235 114.554 0.038 0.000 2.929 27 T HA 0.197 4.547 4.350 -0.000 0.000 0.271 27 T C 1.802 176.518 174.700 0.027 0.000 1.085 27 T CA 1.361 63.478 62.100 0.028 0.000 1.125 27 T CB -0.238 68.649 68.868 0.031 0.000 0.874 27 T HN 2.175 nan 8.240 nan 0.000 0.494 28 G N 0.944 109.767 108.800 0.038 0.000 2.148 28 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.203 28 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.203 28 G C 0.438 175.365 174.900 0.044 0.000 0.993 28 G CA 0.627 45.742 45.100 0.026 0.000 0.661 28 G HN 0.677 nan 8.290 nan 0.000 0.518 29 E N -0.474 119.776 120.200 0.083 0.000 2.158 29 E HA 0.150 4.500 4.350 -0.000 0.000 0.191 29 E C 2.292 178.972 176.600 0.134 0.000 0.982 29 E CA 0.996 57.469 56.400 0.122 0.000 0.823 29 E CB -0.116 29.678 29.700 0.158 0.000 0.766 29 E HN 0.613 nan 8.360 nan 0.000 0.468 30 M N 0.087 119.758 119.600 0.118 0.000 2.236 30 M HA -0.071 4.409 4.480 -0.000 0.000 0.266 30 M C 1.852 178.100 176.300 -0.088 0.000 1.070 30 M CA 1.373 56.638 55.300 -0.057 0.000 1.137 30 M CB 0.054 32.560 32.600 -0.156 0.000 1.378 30 M HN 0.061 nan 8.290 nan 0.000 0.426 31 T N 0.976 115.505 114.554 -0.041 0.000 2.665 31 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 31 T C 1.749 176.412 174.700 -0.062 0.000 1.035 31 T CA 1.530 63.598 62.100 -0.054 0.000 1.151 31 T CB -0.324 68.523 68.868 -0.034 0.000 0.862 31 T HN 0.482 nan 8.240 nan 0.000 0.438 32 Q N 0.071 119.853 119.800 -0.031 0.000 2.234 32 Q HA -0.087 4.253 4.340 -0.000 0.000 0.206 32 Q C 2.323 178.289 176.000 -0.055 0.000 0.980 32 Q CA 0.971 56.760 55.803 -0.024 0.000 0.869 32 Q CB -0.384 28.369 28.738 0.025 0.000 0.912 32 Q HN 0.402 nan 8.270 nan 0.000 0.436 33 L N -0.082 121.092 121.223 -0.082 0.000 2.068 33 L HA -0.076 4.264 4.340 -0.000 0.000 0.204 33 L C 2.088 178.835 176.870 -0.206 0.000 1.076 33 L CA 1.263 56.020 54.840 -0.138 0.000 0.753 33 L CB -0.415 41.536 42.059 -0.180 0.000 0.910 33 L HN 0.107 nan 8.230 nan 0.000 0.439 34 L N -0.173 120.926 121.223 -0.207 0.000 2.131 34 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 34 L C 2.301 179.021 176.870 -0.249 0.000 1.092 34 L CA 0.792 55.485 54.840 -0.245 0.000 0.759 34 L CB -0.814 41.137 42.059 -0.179 0.000 0.903 34 L HN 0.378 nan 8.230 nan 0.000 0.435 35 N N -0.284 118.307 118.700 -0.181 0.000 2.058 35 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 35 N C 2.068 177.476 175.510 -0.171 0.000 1.037 35 N CA 1.674 54.629 53.050 -0.158 0.000 0.848 35 N CB -0.289 38.138 38.487 -0.100 0.000 1.021 35 N HN 0.159 nan 8.380 nan 0.000 0.422 36 S N 1.435 117.040 115.700 -0.159 0.000 2.348 36 S HA -0.058 4.412 4.470 -0.000 0.000 0.221 36 S C 2.078 176.543 174.600 -0.226 0.000 1.033 36 S CA 0.567 58.672 58.200 -0.158 0.000 1.010 36 S CB -0.456 62.666 63.200 -0.131 0.000 0.891 36 S HN 0.284 nan 8.310 nan 0.000 0.442 37 L N 1.193 122.234 121.223 -0.304 0.000 2.013 37 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 37 L C 2.707 179.332 176.870 -0.409 0.000 1.073 37 L CA 1.983 56.570 54.840 -0.422 0.000 0.753 37 L CB -0.533 41.165 42.059 -0.602 0.000 0.890 37 L HN 0.572 nan 8.230 nan 0.000 0.432 38 C N -0.614 118.440 119.300 -0.409 0.000 2.393 38 C HA -0.225 4.235 4.460 -0.000 0.000 0.276 38 C C 2.760 177.605 174.990 -0.241 0.000 1.215 38 C CA 1.881 60.649 59.018 -0.416 0.000 1.743 38 C CB -1.115 26.350 27.740 -0.458 0.000 2.044 38 C HN 0.666 nan 8.230 nan 0.000 0.464 39 T N 1.071 115.523 114.554 -0.171 0.000 2.699 39 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 39 T C 2.110 176.764 174.700 -0.077 0.000 1.036 39 T CA 2.142 64.190 62.100 -0.087 0.000 1.147 39 T CB -0.704 68.116 68.868 -0.080 0.000 0.862 39 T HN 0.801 nan 8.240 nan 0.000 0.446 40 A N 0.977 123.720 122.820 -0.129 0.000 1.851 40 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 40 A C 2.585 180.137 177.584 -0.053 0.000 1.195 40 A CA 1.892 53.858 52.037 -0.117 0.000 0.622 40 A CB -1.255 17.629 19.000 -0.193 0.000 0.831 40 A HN 0.334 nan 8.150 nan 0.000 0.444 41 V N -0.052 119.833 119.914 -0.049 0.000 2.220 41 V HA -0.363 3.757 4.120 -0.000 0.000 0.250 41 V C 3.094 179.298 176.094 0.184 0.000 1.056 41 V CA 2.501 64.865 62.300 0.106 0.000 1.016 41 V CB -1.472 30.385 31.823 0.058 0.000 0.639 41 V HN 0.694 nan 8.190 nan 0.000 0.446 42 A N -0.289 122.659 122.820 0.214 0.000 1.940 42 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 42 A C 2.365 179.989 177.584 0.066 0.000 1.190 42 A CA 2.938 55.112 52.037 0.229 0.000 0.647 42 A CB -0.914 18.229 19.000 0.238 0.000 0.821 42 A HN 0.709 nan 8.150 nan 0.000 0.457 43 A N -0.594 122.238 122.820 0.020 0.000 1.897 43 A HA 0.049 4.369 4.320 -0.000 0.000 0.215 43 A C 2.121 179.665 177.584 -0.067 0.000 1.181 43 A CA 1.308 53.328 52.037 -0.027 0.000 0.620 43 A CB -0.513 18.467 19.000 -0.034 0.000 0.821 43 A HN 0.497 nan 8.150 nan 0.000 0.443 44 I N -0.594 119.934 120.570 -0.070 0.000 2.226 44 I HA -0.220 3.949 4.170 -0.000 0.000 0.245 44 I C 2.805 178.701 176.117 -0.369 0.000 1.100 44 I CA 1.354 62.562 61.300 -0.154 0.000 1.374 44 I CB -0.285 37.673 38.000 -0.070 0.000 1.057 44 I HN 0.410 nan 8.210 nan 0.000 0.413 45 S N 0.430 115.896 115.700 -0.389 0.000 2.372 45 S HA -0.262 4.208 4.470 -0.000 0.000 0.227 45 S C 2.103 176.522 174.600 -0.300 0.000 1.044 45 S CA 2.558 60.448 58.200 -0.516 0.000 1.050 45 S CB -0.421 62.712 63.200 -0.112 0.000 0.901 45 S HN 0.453 nan 8.310 nan 0.000 0.447 46 T N 2.011 116.464 114.554 -0.168 0.000 2.684 46 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 46 T C 2.081 176.713 174.700 -0.113 0.000 1.036 46 T CA 1.515 63.548 62.100 -0.112 0.000 1.148 46 T CB -0.842 67.983 68.868 -0.073 0.000 0.863 46 T HN 0.573 nan 8.240 nan 0.000 0.436 47 A N 0.763 123.509 122.820 -0.123 0.000 1.933 47 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 47 A C 2.543 180.063 177.584 -0.107 0.000 1.175 47 A CA 1.261 53.241 52.037 -0.095 0.000 0.628 47 A CB -0.930 18.020 19.000 -0.084 0.000 0.814 47 A HN 0.374 nan 8.150 nan 0.000 0.444 48 V N 0.166 119.967 119.914 -0.188 0.000 2.667 48 V HA -0.122 3.998 4.120 -0.000 0.000 0.252 48 V C 2.030 178.061 176.094 -0.106 0.000 1.065 48 V CA 1.367 63.561 62.300 -0.176 0.000 1.083 48 V CB -0.709 30.897 31.823 -0.360 0.000 0.692 48 V HN 0.419 nan 8.190 nan 0.000 0.468 49 R N 0.166 120.603 120.500 -0.106 0.000 2.325 49 R HA 0.093 4.433 4.340 -0.000 0.000 0.214 49 R C 0.778 177.056 176.300 -0.036 0.000 0.961 49 R CA -0.182 55.883 56.100 -0.059 0.000 1.086 49 R CB -0.513 29.752 30.300 -0.058 0.000 1.037 49 R HN 0.332 nan 8.270 nan 0.000 0.493 50 K N -0.347 120.034 120.400 -0.031 0.000 2.975 50 K HA -0.194 4.126 4.320 -0.000 0.000 0.257 50 K C -0.262 176.339 176.600 0.001 0.000 1.005 50 K CA 1.003 57.288 56.287 -0.004 0.000 0.738 50 K CB -1.864 30.640 32.500 0.007 0.000 1.236 50 K HN 0.373 nan 8.250 nan 0.000 0.483 51 A N -0.102 122.710 122.820 -0.014 0.000 2.451 51 A HA 0.490 4.810 4.320 -0.000 0.000 0.266 51 A C 1.424 179.012 177.584 0.007 0.000 1.119 51 A CA 0.877 52.910 52.037 -0.007 0.000 0.786 51 A CB 0.343 19.330 19.000 -0.023 0.000 1.061 51 A HN 0.933 nan 8.150 nan 0.000 0.503 52 G N 1.928 110.749 108.800 0.035 0.000 2.163 52 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.213 52 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.213 52 G C 0.759 175.726 174.900 0.112 0.000 0.991 52 G CA 0.382 45.519 45.100 0.060 0.000 0.653 52 G HN 1.030 nan 8.290 nan 0.000 0.518 53 I N 1.567 122.201 120.570 0.107 0.000 2.361 53 I HA 0.154 4.324 4.170 -0.000 0.000 0.251 53 I C 2.852 179.111 176.117 0.238 0.000 1.133 53 I CA 2.422 63.825 61.300 0.171 0.000 1.413 53 I CB -0.537 37.532 38.000 0.114 0.000 1.073 53 I HN 0.567 nan 8.210 nan 0.000 0.424 54 A N 0.177 123.093 122.820 0.159 0.000 1.870 54 A HA -0.344 3.976 4.320 -0.000 0.000 0.219 54 A C 2.352 180.029 177.584 0.155 0.000 1.224 54 A CA 2.388 54.500 52.037 0.125 0.000 0.650 54 A CB -1.480 17.560 19.000 0.067 0.000 0.836 54 A HN 0.629 nan 8.150 nan 0.000 0.454 55 H N -1.074 118.038 119.070 0.070 0.000 2.353 55 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 55 H C 2.137 177.497 175.328 0.053 0.000 1.103 55 H CA 1.731 57.809 56.048 0.050 0.000 1.293 55 H CB -0.342 29.436 29.762 0.027 0.000 1.372 55 H HN 0.441 nan 8.280 nan 0.000 0.501 56 L N 0.493 121.838 121.223 0.203 0.000 2.261 56 L HA -0.206 4.134 4.340 -0.000 0.000 0.216 56 L C 0.741 177.576 176.870 -0.058 0.000 1.114 56 L CA 1.048 55.931 54.840 0.072 0.000 0.777 56 L CB -0.053 42.055 42.059 0.080 0.000 0.910 56 L HN 0.220 nan 8.230 nan 0.000 0.440 57 Y N -0.833 119.481 120.300 0.024 0.000 2.756 57 Y HA 0.316 4.866 4.550 -0.000 0.000 0.300 57 Y C 1.404 177.301 175.900 -0.005 0.000 1.113 57 Y CA 0.167 58.271 58.100 0.007 0.000 1.291 57 Y CB 0.382 38.844 38.460 0.003 0.000 1.175 57 Y HN 0.171 nan 8.280 nan 0.000 0.534 58 G N 0.221 109.057 108.800 0.061 0.000 2.179 58 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.260 58 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.260 58 G C 1.329 176.231 174.900 0.003 0.000 0.977 58 G CA 0.652 45.769 45.100 0.027 0.000 0.641 58 G HN 0.545 nan 8.290 nan 0.000 0.533 59 I N 0.768 121.331 120.570 -0.012 0.000 2.264 59 I HA -0.012 4.158 4.170 -0.000 0.000 0.248 59 I C 2.672 178.709 176.117 -0.134 0.000 1.111 59 I CA 2.211 63.463 61.300 -0.080 0.000 1.382 59 I CB -0.042 37.886 38.000 -0.121 0.000 1.060 59 I HN 0.395 nan 8.210 nan 0.000 0.418 60 A N 0.182 122.905 122.820 -0.162 0.000 2.275 60 A HA 0.376 4.696 4.320 -0.000 0.000 0.212 60 A C 1.184 178.756 177.584 -0.020 0.000 1.201 60 A CA 0.481 52.447 52.037 -0.118 0.000 0.843 60 A CB -0.590 18.382 19.000 -0.047 0.000 0.873 60 A HN 0.586 nan 8.150 nan 0.000 0.492 61 G N 0.380 109.170 108.800 -0.017 0.000 2.547 61 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.226 61 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.226 61 G C -0.025 174.880 174.900 0.008 0.000 0.871 61 G CA 0.150 45.248 45.100 -0.003 0.000 1.142 61 G HN 0.615 nan 8.290 nan 0.000 0.362 62 S N 2.451 118.155 115.700 0.006 0.000 2.898 62 S HA 0.214 4.684 4.470 -0.000 0.000 0.324 62 S C 2.143 176.743 174.600 0.000 0.000 1.171 62 S CA 0.446 58.649 58.200 0.004 0.000 1.288 62 S CB 0.276 63.467 63.200 -0.015 0.000 1.490 62 S HN 0.822 nan 8.310 nan 0.000 0.570 63 T N 2.811 117.369 114.554 0.006 0.000 2.564 63 T HA -0.222 4.128 4.350 -0.000 0.000 0.264 63 T C 1.064 175.763 174.700 -0.002 0.000 1.100 63 T CA 1.522 63.624 62.100 0.003 0.000 1.171 63 T CB -0.159 68.713 68.868 0.007 0.000 0.863 63 T HN 0.615 nan 8.240 nan 0.000 0.430 64 N N 0.440 119.138 118.700 -0.003 0.000 2.545 64 N HA 0.377 5.117 4.740 -0.000 0.000 0.283 64 N C -1.292 174.213 175.510 -0.009 0.000 1.596 64 N CA 0.031 53.077 53.050 -0.006 0.000 0.862 64 N CB 1.693 40.178 38.487 -0.005 0.000 1.422 64 N HN 0.131 nan 8.380 nan 0.000 0.489 65 V N 0.004 119.912 119.914 -0.011 0.000 3.518 65 V HA -0.234 3.886 4.120 -0.000 0.000 0.504 65 V C 0.382 176.473 176.094 -0.006 0.000 0.682 65 V CA 0.686 62.977 62.300 -0.015 0.000 2.054 65 V CB -0.782 31.027 31.823 -0.023 0.000 2.484 65 V HN 0.614 nan 8.190 nan 0.000 0.508 66 T N -0.892 113.660 114.554 -0.003 0.000 2.550 66 T HA 0.969 5.319 4.350 -0.000 0.000 0.256 66 T C 0.342 175.038 174.700 -0.006 0.000 0.866 66 T CA -0.014 62.087 62.100 0.002 0.000 1.163 66 T CB 1.505 70.386 68.868 0.021 0.000 1.460 66 T HN 3.001 nan 8.240 nan 0.000 0.498 67 G N 0.325 109.118 108.800 -0.011 0.000 2.650 67 G HA2 0.115 4.075 3.960 -0.000 0.000 0.686 67 G HA3 0.115 4.075 3.960 -0.000 0.000 0.686 67 G C -1.113 173.771 174.900 -0.027 0.000 1.205 67 G CA -0.308 44.776 45.100 -0.026 0.000 0.781 67 G HN 0.833 nan 8.290 nan 0.000 0.648 68 D N 1.215 121.594 120.400 -0.036 0.000 2.706 68 D HA 0.447 5.087 4.640 -0.000 0.000 0.236 68 D C 0.538 176.822 176.300 -0.026 0.000 1.231 68 D CA 0.145 54.126 54.000 -0.031 0.000 0.828 68 D CB 0.323 41.100 40.800 -0.038 0.000 1.015 68 D HN 0.622 nan 8.370 nan 0.000 0.484 69 Q N -0.551 119.236 119.800 -0.023 0.000 2.344 69 Q HA -0.094 4.246 4.340 -0.000 0.000 0.320 69 Q C -1.106 174.882 176.000 -0.020 0.000 1.238 69 Q CA 0.208 56.000 55.803 -0.019 0.000 0.798 69 Q CB -1.245 27.484 28.738 -0.016 0.000 0.929 69 Q HN 0.272 nan 8.270 nan 0.000 0.314 70 V N -0.050 119.853 119.914 -0.018 0.000 2.670 70 V HA 0.569 4.689 4.120 -0.000 0.000 0.258 70 V C 0.330 176.418 176.094 -0.011 0.000 0.906 70 V CA -0.932 61.358 62.300 -0.017 0.000 0.887 70 V CB 1.237 33.048 31.823 -0.019 0.000 1.059 70 V HN 0.399 nan 8.190 nan 0.000 0.484 71 K N 1.305 121.700 120.400 -0.009 0.000 4.310 71 K HA 0.458 4.778 4.320 -0.000 0.000 0.185 71 K C 0.343 176.943 176.600 -0.000 0.000 1.134 71 K CA -0.482 55.801 56.287 -0.006 0.000 1.860 71 K CB 0.175 32.671 32.500 -0.007 0.000 2.614 71 K HN 0.492 nan 8.250 nan 0.000 0.570 72 K N 2.567 122.968 120.400 0.003 0.000 2.383 72 K HA 0.078 4.398 4.320 -0.000 0.000 0.286 72 K C 1.482 178.088 176.600 0.010 0.000 1.051 72 K CA -0.038 56.254 56.287 0.008 0.000 0.974 72 K CB 0.164 32.669 32.500 0.009 0.000 0.968 72 K HN 0.245 nan 8.250 nan 0.000 0.475 73 L N 2.926 124.157 121.223 0.013 0.000 2.013 73 L HA -0.286 4.053 4.340 -0.000 0.000 0.212 73 L C 1.835 178.718 176.870 0.023 0.000 1.073 73 L CA 1.736 56.583 54.840 0.012 0.000 0.753 73 L CB -0.646 41.419 42.059 0.011 0.000 0.890 73 L HN 0.800 nan 8.230 nan 0.000 0.432 74 D N -0.687 119.732 120.400 0.031 0.000 2.264 74 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 74 D C 2.021 178.343 176.300 0.037 0.000 0.966 74 D CA 0.777 54.802 54.000 0.042 0.000 0.864 74 D CB -0.554 40.268 40.800 0.036 0.000 0.933 74 D HN 0.166 nan 8.370 nan 0.000 0.499 75 V N 0.648 120.577 119.914 0.024 0.000 2.407 75 V HA -0.124 3.995 4.120 -0.000 0.000 0.245 75 V C 2.449 178.557 176.094 0.023 0.000 1.041 75 V CA 1.379 63.691 62.300 0.020 0.000 1.040 75 V CB -0.382 31.447 31.823 0.011 0.000 0.671 75 V HN 0.284 nan 8.190 nan 0.000 0.455 76 L N -0.438 120.794 121.223 0.015 0.000 2.072 76 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 76 L C 2.297 179.175 176.870 0.013 0.000 1.079 76 L CA 2.173 57.018 54.840 0.007 0.000 0.752 76 L CB -1.391 40.665 42.059 -0.004 0.000 0.906 76 L HN 0.142 nan 8.230 nan 0.000 0.436 77 S N 0.716 116.431 115.700 0.024 0.000 2.353 77 S HA -0.256 4.214 4.470 -0.000 0.000 0.222 77 S C 1.887 176.528 174.600 0.068 0.000 1.035 77 S CA 1.815 60.039 58.200 0.039 0.000 1.025 77 S CB -0.880 62.362 63.200 0.070 0.000 0.902 77 S HN 0.706 nan 8.310 nan 0.000 0.440 78 N N 1.573 120.335 118.700 0.104 0.000 2.060 78 N HA -0.168 4.572 4.740 -0.000 0.000 0.195 78 N C 1.123 176.714 175.510 0.134 0.000 1.028 78 N CA 1.905 55.060 53.050 0.175 0.000 0.861 78 N CB -0.389 38.163 38.487 0.109 0.000 1.029 78 N HN 0.252 nan 8.380 nan 0.000 0.428 79 D N 0.192 120.630 120.400 0.062 0.000 2.077 79 D HA -0.130 4.510 4.640 -0.000 0.000 0.193 79 D C 2.139 178.438 176.300 -0.001 0.000 0.989 79 D CA 0.770 54.789 54.000 0.032 0.000 0.831 79 D CB -0.747 40.060 40.800 0.012 0.000 0.979 79 D HN 0.252 nan 8.370 nan 0.000 0.449 80 L N 0.606 121.817 121.223 -0.020 0.000 2.034 80 L HA -0.258 4.082 4.340 -0.000 0.000 0.217 80 L C 2.503 179.308 176.870 -0.109 0.000 1.077 80 L CA 1.056 55.863 54.840 -0.055 0.000 0.769 80 L CB -0.310 41.719 42.059 -0.051 0.000 0.890 80 L HN -0.017 nan 8.230 nan 0.000 0.435 81 V N -0.208 119.614 119.914 -0.154 0.000 2.244 81 V HA -0.313 3.807 4.120 -0.000 0.000 0.244 81 V C 2.211 178.108 176.094 -0.330 0.000 1.042 81 V CA 2.062 64.142 62.300 -0.367 0.000 1.006 81 V CB -0.433 30.952 31.823 -0.731 0.000 0.641 81 V HN 0.331 nan 8.190 nan 0.000 0.446 82 I N 0.634 121.115 120.570 -0.149 0.000 2.399 82 I HA -0.265 3.904 4.170 -0.000 0.000 0.254 82 I C 2.410 178.489 176.117 -0.063 0.000 1.146 82 I CA 1.399 62.693 61.300 -0.011 0.000 1.412 82 I CB -0.480 37.596 38.000 0.126 0.000 1.076 82 I HN 0.436 nan 8.210 nan 0.000 0.432 83 N N 0.555 119.209 118.700 -0.076 0.000 2.124 83 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 83 N C 1.963 177.412 175.510 -0.102 0.000 1.045 83 N CA 1.805 54.809 53.050 -0.076 0.000 0.846 83 N CB -0.378 38.076 38.487 -0.055 0.000 1.020 83 N HN 0.330 nan 8.380 nan 0.000 0.432 84 V N 0.165 120.010 119.914 -0.116 0.000 3.026 84 V HA -0.044 4.076 4.120 -0.000 0.000 0.265 84 V C 1.977 177.987 176.094 -0.139 0.000 1.121 84 V CA 1.050 63.280 62.300 -0.117 0.000 1.142 84 V CB -0.698 31.053 31.823 -0.120 0.000 0.730 84 V HN 0.156 nan 8.190 nan 0.000 0.503 85 L N -0.422 120.704 121.223 -0.161 0.000 2.034 85 L HA -0.013 4.327 4.340 -0.000 0.000 0.203 85 L C 2.884 179.668 176.870 -0.143 0.000 1.074 85 L CA 1.857 56.605 54.840 -0.154 0.000 0.748 85 L CB -0.588 41.373 42.059 -0.163 0.000 0.905 85 L HN 0.236 nan 8.230 nan 0.000 0.439 86 K N 0.443 120.753 120.400 -0.150 0.000 2.020 86 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 86 K C 1.934 178.293 176.600 -0.400 0.000 1.050 86 K CA 1.939 58.095 56.287 -0.218 0.000 0.929 86 K CB -0.399 31.993 32.500 -0.180 0.000 0.714 86 K HN 0.324 nan 8.250 nan 0.000 0.443 87 S N 0.728 116.237 115.700 -0.319 0.000 2.641 87 S HA -0.069 4.401 4.470 -0.000 0.000 0.239 87 S C 1.684 176.212 174.600 -0.121 0.000 0.972 87 S CA 1.099 59.107 58.200 -0.320 0.000 0.954 87 S CB -0.371 62.778 63.200 -0.085 0.000 0.767 87 S HN 0.314 nan 8.310 nan 0.000 0.539 88 S N 0.361 115.982 115.700 -0.131 0.000 2.486 88 S HA 0.222 4.692 4.470 -0.000 0.000 0.220 88 S C 0.502 175.219 174.600 0.196 0.000 1.011 88 S CA -0.275 57.950 58.200 0.041 0.000 0.921 88 S CB -1.065 62.123 63.200 -0.021 0.000 0.785 88 S HN 0.547 nan 8.310 nan 0.000 0.517 89 F N 0.721 120.671 119.950 0.001 0.000 2.985 89 F HA -0.164 4.363 4.527 -0.000 0.000 0.303 89 F C 0.838 176.657 175.800 0.031 0.000 0.976 89 F CA 0.428 58.435 58.000 0.012 0.000 1.013 89 F CB -1.566 37.437 39.000 0.005 0.000 1.060 89 F HN 0.468 nan 8.300 nan 0.000 0.780 90 A N -1.247 121.636 122.820 0.105 0.000 2.699 90 A HA 0.506 4.826 4.320 -0.000 0.000 0.242 90 A C 0.425 178.103 177.584 0.157 0.000 1.142 90 A CA 0.495 52.624 52.037 0.153 0.000 1.008 90 A CB 0.247 19.343 19.000 0.159 0.000 1.232 90 A HN 0.391 nan 8.150 nan 0.000 0.574 91 T N -2.250 112.348 114.554 0.073 0.000 2.876 91 T HA 0.493 4.843 4.350 -0.000 0.000 0.289 91 T C 0.588 175.315 174.700 0.045 0.000 1.014 91 T CA -0.031 62.116 62.100 0.078 0.000 0.986 91 T CB 1.331 70.223 68.868 0.041 0.000 1.021 91 T HN 0.750 nan 8.240 nan 0.000 0.458 92 C N 0.348 119.685 119.300 0.061 0.000 3.095 92 C HA 0.636 5.096 4.460 -0.000 0.000 0.472 92 C C 0.164 175.181 174.990 0.046 0.000 1.348 92 C CA -0.424 58.617 59.018 0.038 0.000 2.206 92 C CB -0.521 27.234 27.740 0.026 0.000 3.088 92 C HN 0.636 nan 8.230 nan 0.000 0.599 93 V N 2.600 122.559 119.914 0.074 0.000 2.524 93 V HA 0.486 4.606 4.120 -0.000 0.000 0.297 93 V C -0.949 175.214 176.094 0.116 0.000 1.035 93 V CA -0.075 62.272 62.300 0.078 0.000 0.867 93 V CB 1.610 33.473 31.823 0.067 0.000 1.004 93 V HN 0.399 nan 8.190 nan 0.000 0.426 94 L N 5.427 126.717 121.223 0.112 0.000 2.296 94 L HA 0.687 5.027 4.340 -0.000 0.000 0.286 94 L C -0.565 176.352 176.870 0.078 0.000 1.023 94 L CA -0.791 54.151 54.840 0.170 0.000 0.812 94 L CB 1.993 44.192 42.059 0.234 0.000 1.223 94 L HN 0.324 nan 8.230 nan 0.000 0.421 95 V N 2.374 122.301 119.914 0.023 0.000 2.350 95 V HA 0.422 4.542 4.120 -0.000 0.000 0.285 95 V C -0.040 175.813 176.094 -0.401 0.000 1.014 95 V CA -0.238 62.008 62.300 -0.090 0.000 0.831 95 V CB 1.818 33.657 31.823 0.027 0.000 1.000 95 V HN 0.781 nan 8.190 nan 0.000 0.433 96 T N 3.377 117.652 114.554 -0.465 0.000 2.856 96 T HA 0.245 4.594 4.350 -0.000 0.000 0.283 96 T C 1.039 175.443 174.700 -0.495 0.000 1.008 96 T CA -0.358 61.277 62.100 -0.775 0.000 0.997 96 T CB 2.221 70.697 68.868 -0.655 0.000 0.992 96 T HN 0.838 nan 8.240 nan 0.000 0.454 97 E N 1.751 121.442 120.200 -0.849 0.000 2.085 97 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 97 E C 1.155 177.567 176.600 -0.314 0.000 0.994 97 E CA 1.287 57.283 56.400 -0.673 0.000 0.801 97 E CB 0.169 29.452 29.700 -0.696 0.000 0.743 97 E HN 0.521 nan 8.360 nan 0.000 0.453 98 E N 0.779 120.825 120.200 -0.256 0.000 2.515 98 E HA -0.045 4.305 4.350 -0.000 0.000 0.201 98 E C -0.244 176.294 176.600 -0.103 0.000 1.071 98 E CA 0.519 56.834 56.400 -0.140 0.000 0.880 98 E CB -0.010 29.640 29.700 -0.084 0.000 0.828 98 E HN 0.271 nan 8.360 nan 0.000 0.540 99 D N 0.660 120.999 120.400 -0.102 0.000 2.492 99 D HA 0.068 4.708 4.640 -0.000 0.000 0.248 99 D C 0.808 177.166 176.300 0.095 0.000 1.101 99 D CA -0.254 53.735 54.000 -0.018 0.000 0.840 99 D CB 1.759 42.544 40.800 -0.025 0.000 1.209 99 D HN -0.144 nan 8.370 nan 0.000 0.524 100 K N 2.430 122.871 120.400 0.070 0.000 2.103 100 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 100 K C 0.213 176.950 176.600 0.228 0.000 1.048 100 K CA 1.173 57.540 56.287 0.133 0.000 0.930 100 K CB 0.290 32.822 32.500 0.053 0.000 0.716 100 K HN 0.341 nan 8.250 nan 0.000 0.444 101 N N -1.566 117.208 118.700 0.124 0.000 2.619 101 N HA 0.372 5.112 4.740 -0.000 0.000 0.294 101 N C -1.551 173.976 175.510 0.028 0.000 1.279 101 N CA -0.613 52.476 53.050 0.065 0.000 0.867 101 N CB 1.616 40.125 38.487 0.037 0.000 1.329 101 N HN 0.128 nan 8.380 nan 0.000 0.557 102 A N 0.420 123.238 122.820 -0.003 0.000 2.316 102 A HA 0.545 4.864 4.320 -0.000 0.000 0.284 102 A C -0.693 176.897 177.584 0.011 0.000 1.115 102 A CA -0.170 51.862 52.037 -0.008 0.000 0.812 102 A CB -0.022 18.972 19.000 -0.011 0.000 1.064 102 A HN 0.489 nan 8.150 nan 0.000 0.489 103 I N 1.357 121.940 120.570 0.021 0.000 2.353 103 I HA 0.315 4.485 4.170 -0.000 0.000 0.293 103 I C -0.484 175.653 176.117 0.032 0.000 0.992 103 I CA 0.007 61.325 61.300 0.030 0.000 1.268 103 I CB 1.345 39.375 38.000 0.050 0.000 1.387 103 I HN 0.410 nan 8.210 nan 0.000 0.478 104 I N 7.307 127.890 120.570 0.022 0.000 2.428 104 I HA 0.207 4.377 4.170 -0.000 0.000 0.279 104 I C -0.350 175.773 176.117 0.010 0.000 1.040 104 I CA -0.463 60.848 61.300 0.018 0.000 1.171 104 I CB 1.078 39.086 38.000 0.013 0.000 1.312 104 I HN 0.107 nan 8.210 nan 0.000 0.470 105 V N 6.095 126.014 119.914 0.008 0.000 2.583 105 V HA -0.127 3.993 4.120 -0.000 0.000 0.302 105 V C 0.695 176.779 176.094 -0.016 0.000 1.033 105 V CA -0.002 62.289 62.300 -0.014 0.000 1.194 105 V CB -0.691 31.115 31.823 -0.028 0.000 0.879 105 V HN 0.671 nan 8.190 nan 0.000 0.482 106 E N 9.043 129.230 120.200 -0.022 0.000 2.492 106 E HA -0.044 4.306 4.350 -0.000 0.000 0.266 106 E C -1.282 175.316 176.600 -0.004 0.000 1.047 106 E CA -0.561 55.833 56.400 -0.011 0.000 0.968 106 E CB -0.138 29.554 29.700 -0.013 0.000 0.960 106 E HN 0.456 nan 8.360 nan 0.000 0.452 107 P HA -0.221 nan 4.420 nan 0.000 0.218 107 P C 0.280 177.612 177.300 0.054 0.000 1.146 107 P CA 1.436 64.553 63.100 0.028 0.000 0.813 107 P CB 0.309 32.024 31.700 0.025 0.000 0.778 108 E N 0.892 121.128 120.200 0.061 0.000 2.028 108 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 108 E C 1.893 178.615 176.600 0.204 0.000 0.988 108 E CA 1.441 57.920 56.400 0.131 0.000 0.799 108 E CB -0.744 29.031 29.700 0.126 0.000 0.755 108 E HN 0.307 nan 8.360 nan 0.000 0.447 109 K N 0.304 120.694 120.400 -0.016 0.000 2.426 109 K HA 0.111 4.431 4.320 -0.000 0.000 0.193 109 K C 0.372 176.887 176.600 -0.142 0.000 1.028 109 K CA -0.203 55.871 56.287 -0.356 0.000 1.047 109 K CB 0.209 32.346 32.500 -0.605 0.000 0.821 109 K HN -0.082 nan 8.250 nan 0.000 0.513 110 R N 1.362 121.852 120.500 -0.016 0.000 2.561 110 R HA -0.048 4.292 4.340 -0.000 0.000 0.347 110 R C 0.404 176.733 176.300 0.048 0.000 0.916 110 R CA 0.018 56.125 56.100 0.010 0.000 1.063 110 R CB -0.047 30.264 30.300 0.019 0.000 0.916 110 R HN 0.238 nan 8.270 nan 0.000 0.410 111 G N 3.105 111.930 108.800 0.041 0.000 3.286 111 G HA2 0.035 3.995 3.960 -0.000 0.000 0.173 111 G HA3 0.035 3.995 3.960 -0.000 0.000 0.173 111 G C 0.151 175.061 174.900 0.017 0.000 1.704 111 G CA 0.322 45.460 45.100 0.064 0.000 1.041 111 G HN 0.695 nan 8.290 nan 0.000 0.561 112 K N -2.334 118.057 120.400 -0.015 0.000 2.590 112 K HA 0.273 4.593 4.320 -0.000 0.000 0.218 112 K C -0.696 175.795 176.600 -0.181 0.000 1.536 112 K CA -0.378 55.829 56.287 -0.133 0.000 1.013 112 K CB 0.212 32.556 32.500 -0.259 0.000 1.265 112 K HN 0.284 nan 8.250 nan 0.000 0.603 113 Y N 1.984 122.312 120.300 0.046 0.000 2.299 113 Y HA 0.342 4.891 4.550 -0.000 0.000 0.326 113 Y C 0.208 176.156 175.900 0.081 0.000 1.164 113 Y CA -0.941 57.197 58.100 0.063 0.000 1.234 113 Y CB 1.527 40.014 38.460 0.045 0.000 1.219 113 Y HN -0.243 nan 8.280 nan 0.000 0.497 114 V N 4.326 124.421 119.914 0.301 0.000 2.439 114 V HA 0.463 4.583 4.120 -0.000 0.000 0.282 114 V C -0.437 175.822 176.094 0.274 0.000 1.039 114 V CA -0.819 61.642 62.300 0.269 0.000 0.913 114 V CB 1.229 33.239 31.823 0.310 0.000 0.983 114 V HN 0.482 nan 8.190 nan 0.000 0.460 115 V N 3.497 123.546 119.914 0.225 0.000 2.531 115 V HA 0.407 4.527 4.120 -0.000 0.000 0.301 115 V C -0.395 175.856 176.094 0.262 0.000 1.034 115 V CA -0.444 61.972 62.300 0.194 0.000 0.865 115 V CB 1.832 33.764 31.823 0.180 0.000 0.995 115 V HN 0.999 nan 8.190 nan 0.000 0.424 116 C N 6.253 125.676 119.300 0.204 0.000 2.322 116 C HA 0.889 5.349 4.460 -0.000 0.000 0.324 116 C C -0.292 174.887 174.990 0.316 0.000 1.284 116 C CA -0.858 58.290 59.018 0.216 0.000 1.606 116 C CB -0.205 27.649 27.740 0.190 0.000 2.251 116 C HN 0.824 nan 8.230 nan 0.000 0.502 117 F N 0.213 120.230 119.950 0.113 0.000 2.626 117 F HA 0.715 5.242 4.527 -0.000 0.000 0.311 117 F C -0.906 174.871 175.800 -0.039 0.000 1.088 117 F CA -1.260 56.800 58.000 0.099 0.000 0.949 117 F CB 1.119 40.180 39.000 0.102 0.000 1.322 117 F HN 0.323 nan 8.300 nan 0.000 0.461 118 D N 3.328 123.819 120.400 0.153 0.000 2.438 118 D HA 0.358 4.998 4.640 -0.000 0.000 0.257 118 D C -1.713 174.702 176.300 0.191 0.000 1.148 118 D CA -2.617 51.382 54.000 -0.002 0.000 0.902 118 D CB 1.462 42.330 40.800 0.112 0.000 1.062 118 D HN 0.282 nan 8.370 nan 0.000 0.518 119 P HA -0.143 nan 4.420 nan 0.000 0.218 119 P C 0.204 177.631 177.300 0.212 0.000 1.146 119 P CA 0.518 63.804 63.100 0.310 0.000 0.820 119 P CB 0.679 32.565 31.700 0.309 0.000 0.778 120 L N 0.012 121.328 121.223 0.154 0.000 2.673 120 L HA 0.348 4.688 4.340 -0.000 0.000 0.255 120 L C -1.140 175.793 176.870 0.104 0.000 1.015 120 L CA -0.974 53.960 54.840 0.156 0.000 0.930 120 L CB 0.516 42.657 42.059 0.137 0.000 1.185 120 L HN -0.222 nan 8.230 nan 0.000 0.457 121 D N 2.447 122.901 120.400 0.090 0.000 2.345 121 D HA 0.458 5.098 4.640 -0.000 0.000 0.247 121 D C 1.059 177.387 176.300 0.048 0.000 1.108 121 D CA 1.328 55.360 54.000 0.053 0.000 0.894 121 D CB 1.513 42.326 40.800 0.023 0.000 1.203 121 D HN 0.887 nan 8.370 nan 0.000 0.430 122 G N 2.408 111.233 108.800 0.041 0.000 2.176 122 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.253 122 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.253 122 G C 1.148 176.080 174.900 0.053 0.000 0.979 122 G CA 0.866 45.991 45.100 0.041 0.000 0.641 122 G HN 0.632 nan 8.290 nan 0.000 0.530 123 S N 0.400 116.135 115.700 0.058 0.000 2.421 123 S HA -0.236 4.234 4.470 -0.000 0.000 0.239 123 S C 2.434 177.062 174.600 0.048 0.000 1.054 123 S CA 2.610 60.844 58.200 0.056 0.000 1.035 123 S CB -0.697 62.532 63.200 0.048 0.000 0.840 123 S HN 1.784 nan 8.310 nan 0.000 0.475 124 S N 2.066 117.795 115.700 0.047 0.000 2.456 124 S HA 0.141 4.611 4.470 -0.000 0.000 0.224 124 S C 1.258 175.886 174.600 0.048 0.000 1.035 124 S CA 0.132 58.359 58.200 0.046 0.000 0.940 124 S CB -0.448 62.782 63.200 0.050 0.000 0.799 124 S HN 0.473 nan 8.310 nan 0.000 0.508 125 N N 1.754 120.484 118.700 0.049 0.000 2.515 125 N HA 0.231 4.971 4.740 -0.000 0.000 0.191 125 N C 1.215 176.749 175.510 0.041 0.000 1.182 125 N CA 0.122 53.199 53.050 0.046 0.000 0.879 125 N CB -0.368 38.144 38.487 0.041 0.000 0.984 125 N HN 0.520 nan 8.380 nan 0.000 0.453 126 I N 0.875 121.471 120.570 0.044 0.000 2.179 126 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 126 I C 0.655 176.794 176.117 0.037 0.000 1.088 126 I CA 1.572 62.898 61.300 0.043 0.000 1.357 126 I CB 0.041 38.068 38.000 0.046 0.000 1.051 126 I HN -0.054 nan 8.210 nan 0.000 0.409 127 D N 0.382 120.804 120.400 0.036 0.000 2.254 127 D HA -0.245 4.395 4.640 -0.000 0.000 0.201 127 D C 1.809 178.126 176.300 0.028 0.000 0.998 127 D CA 1.244 55.263 54.000 0.033 0.000 0.885 127 D CB -0.437 40.383 40.800 0.034 0.000 0.915 127 D HN 0.381 nan 8.370 nan 0.000 0.460 128 C N -0.055 119.262 119.300 0.028 0.000 2.578 128 C HA 0.245 4.704 4.460 -0.000 0.000 0.285 128 C C 1.028 176.030 174.990 0.020 0.000 1.297 128 C CA -0.315 58.718 59.018 0.024 0.000 1.690 128 C CB -1.605 26.150 27.740 0.026 0.000 1.773 128 C HN 0.454 nan 8.230 nan 0.000 0.594 129 L N -1.442 119.794 121.223 0.022 0.000 4.179 129 L HA -0.172 4.168 4.340 -0.000 0.000 0.418 129 L C 0.275 177.159 176.870 0.022 0.000 1.168 129 L CA -0.044 54.808 54.840 0.021 0.000 0.972 129 L CB -2.102 39.964 42.059 0.013 0.000 2.005 129 L HN 0.188 nan 8.230 nan 0.000 0.935 130 V N 1.190 121.118 119.914 0.023 0.000 2.461 130 V HA 0.210 4.330 4.120 -0.000 0.000 0.275 130 V C 1.168 177.277 176.094 0.024 0.000 1.047 130 V CA 0.241 62.551 62.300 0.017 0.000 0.955 130 V CB 1.719 33.549 31.823 0.011 0.000 0.988 130 V HN 0.382 nan 8.190 nan 0.000 0.471 131 S N 7.029 122.740 115.700 0.018 0.000 2.806 131 S HA -0.006 4.464 4.470 -0.000 0.000 0.334 131 S C -0.051 174.568 174.600 0.032 0.000 1.226 131 S CA 0.563 58.779 58.200 0.027 0.000 1.017 131 S CB -0.363 62.832 63.200 -0.008 0.000 0.712 131 S HN 0.635 nan 8.310 nan 0.000 0.491 132 I N -0.908 119.713 120.570 0.085 0.000 3.206 132 I HA 1.047 5.216 4.170 -0.000 0.000 0.313 132 I C 0.355 176.487 176.117 0.025 0.000 1.103 132 I CA -1.263 60.094 61.300 0.096 0.000 0.985 132 I CB 2.140 40.243 38.000 0.171 0.000 1.240 132 I HN 0.656 nan 8.210 nan 0.000 0.464 133 G N 0.274 109.064 108.800 -0.015 0.000 2.606 133 G HA2 0.651 4.611 3.960 -0.000 0.000 0.300 133 G HA3 0.651 4.611 3.960 -0.000 0.000 0.300 133 G C -1.701 173.170 174.900 -0.048 0.000 1.360 133 G CA -0.523 44.422 45.100 -0.259 0.000 0.783 133 G HN 0.677 nan 8.290 nan 0.000 0.484 134 T N 0.299 114.818 114.554 -0.059 0.000 2.921 134 T HA 0.638 4.988 4.350 -0.000 0.000 0.297 134 T C -0.738 174.081 174.700 0.198 0.000 1.013 134 T CA -0.129 62.060 62.100 0.148 0.000 0.990 134 T CB 1.394 70.401 68.868 0.232 0.000 1.023 134 T HN 0.492 nan 8.240 nan 0.000 0.447 135 I N 3.474 124.177 120.570 0.222 0.000 2.608 135 I HA 0.750 4.920 4.170 -0.000 0.000 0.295 135 I C -1.072 175.196 176.117 0.252 0.000 1.049 135 I CA -1.154 60.227 61.300 0.135 0.000 1.063 135 I CB 1.728 39.775 38.000 0.078 0.000 1.248 135 I HN 0.662 nan 8.210 nan 0.000 0.424 136 F N 2.214 122.227 119.950 0.106 0.000 2.596 136 F HA 0.920 5.447 4.527 -0.000 0.000 0.311 136 F C -0.360 175.425 175.800 -0.024 0.000 1.116 136 F CA -0.971 57.078 58.000 0.081 0.000 0.957 136 F CB 1.411 40.421 39.000 0.017 0.000 1.250 136 F HN 0.468 nan 8.300 nan 0.000 0.444 137 G N 3.251 112.069 108.800 0.029 0.000 2.566 137 G HA2 0.690 4.650 3.960 -0.000 0.000 0.311 137 G HA3 0.690 4.650 3.960 -0.000 0.000 0.311 137 G C -1.577 173.161 174.900 -0.269 0.000 1.322 137 G CA -1.006 43.967 45.100 -0.213 0.000 0.969 137 G HN 0.796 nan 8.290 nan 0.000 0.490 138 I N 1.371 121.757 120.570 -0.307 0.000 2.377 138 I HA 0.399 4.568 4.170 -0.000 0.000 0.293 138 I C -1.012 174.965 176.117 -0.233 0.000 0.987 138 I CA -0.864 60.299 61.300 -0.229 0.000 1.185 138 I CB 1.722 39.628 38.000 -0.156 0.000 1.341 138 I HN 0.313 nan 8.210 nan 0.000 0.455 139 Y N 4.190 124.570 120.300 0.134 0.000 2.446 139 Y HA 0.504 5.054 4.550 -0.000 0.000 0.345 139 Y C 0.126 176.190 175.900 0.272 0.000 0.984 139 Y CA -1.010 57.182 58.100 0.152 0.000 1.058 139 Y CB 1.470 39.992 38.460 0.103 0.000 1.220 139 Y HN 0.445 nan 8.280 nan 0.000 0.455 140 R N 2.789 123.522 120.500 0.388 0.000 2.297 140 R HA 0.250 4.590 4.340 -0.000 0.000 0.308 140 R C -0.306 176.032 176.300 0.064 0.000 1.029 140 R CA -0.689 55.519 56.100 0.179 0.000 0.929 140 R CB 0.657 31.032 30.300 0.124 0.000 1.046 140 R HN 0.681 nan 8.270 nan 0.000 0.461 141 K N 2.929 123.307 120.400 -0.037 0.000 2.451 141 K HA -0.019 4.301 4.320 -0.000 0.000 0.280 141 K C -0.693 175.886 176.600 -0.035 0.000 1.020 141 K CA 0.412 56.685 56.287 -0.025 0.000 1.008 141 K CB 0.376 32.848 32.500 -0.047 0.000 0.917 141 K HN 0.498 nan 8.250 nan 0.000 0.478 142 N N 1.853 120.538 118.700 -0.025 0.000 2.664 142 N HA 0.245 4.985 4.740 -0.000 0.000 0.257 142 N C -1.467 174.028 175.510 -0.026 0.000 1.108 142 N CA -0.121 52.914 53.050 -0.024 0.000 0.822 142 N CB 1.568 40.044 38.487 -0.018 0.000 1.199 142 N HN 0.456 nan 8.380 nan 0.000 0.529 143 S N -1.001 114.684 115.700 -0.024 0.000 2.627 143 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 143 S C 0.391 174.980 174.600 -0.019 0.000 1.147 143 S CA -0.124 58.064 58.200 -0.021 0.000 0.944 143 S CB 0.595 63.782 63.200 -0.022 0.000 1.201 143 S HN 0.502 nan 8.310 nan 0.000 0.479 144 T N -1.447 113.097 114.554 -0.016 0.000 3.051 144 T HA 0.239 4.589 4.350 -0.000 0.000 0.254 144 T C 0.203 174.896 174.700 -0.011 0.000 0.916 144 T CA 0.605 62.697 62.100 -0.013 0.000 0.894 144 T CB -0.688 68.173 68.868 -0.011 0.000 1.251 144 T HN 0.618 nan 8.240 nan 0.000 0.517 145 D N 1.985 122.379 120.400 -0.011 0.000 2.314 145 D HA 0.130 4.769 4.640 -0.000 0.000 0.252 145 D C 0.132 176.428 176.300 -0.008 0.000 1.295 145 D CA -0.381 53.614 54.000 -0.009 0.000 0.995 145 D CB 0.136 40.930 40.800 -0.009 0.000 1.125 145 D HN 0.089 nan 8.370 nan 0.000 0.537 146 E N 0.686 120.883 120.200 -0.005 0.000 2.344 146 E HA 0.142 4.492 4.350 -0.000 0.000 0.270 146 E C -1.807 174.791 176.600 -0.003 0.000 1.021 146 E CA -1.372 55.026 56.400 -0.003 0.000 0.887 146 E CB 0.353 30.053 29.700 -0.001 0.000 0.997 146 E HN 0.412 nan 8.360 nan 0.000 0.429 147 P HA -0.031 nan 4.420 nan 0.000 0.269 147 P C -0.448 176.854 177.300 0.003 0.000 1.209 147 P CA 0.148 63.249 63.100 0.002 0.000 0.776 147 P CB 0.827 32.531 31.700 0.008 0.000 0.876 148 S N -0.354 115.347 115.700 0.002 0.000 2.656 148 S HA 0.143 4.613 4.470 -0.000 0.000 0.265 148 S C 0.934 175.532 174.600 -0.003 0.000 1.132 148 S CA -0.737 57.464 58.200 0.001 0.000 0.819 148 S CB 0.716 63.914 63.200 -0.004 0.000 1.119 148 S HN 0.364 nan 8.310 nan 0.000 0.476 149 E N 0.748 120.944 120.200 -0.008 0.000 2.169 149 E HA -0.224 4.126 4.350 -0.000 0.000 0.202 149 E C 1.569 178.152 176.600 -0.029 0.000 1.016 149 E CA 1.760 58.149 56.400 -0.018 0.000 0.817 149 E CB -0.238 29.447 29.700 -0.026 0.000 0.736 149 E HN 0.528 nan 8.360 nan 0.000 0.462 150 K N 0.247 120.630 120.400 -0.029 0.000 2.209 150 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 150 K C 1.476 178.043 176.600 -0.056 0.000 1.048 150 K CA 1.079 57.341 56.287 -0.041 0.000 0.940 150 K CB 0.055 32.535 32.500 -0.034 0.000 0.729 150 K HN 0.185 nan 8.250 nan 0.000 0.451 151 D N 0.010 120.387 120.400 -0.040 0.000 2.348 151 D HA -0.077 4.562 4.640 -0.000 0.000 0.216 151 D C 1.348 177.607 176.300 -0.068 0.000 0.970 151 D CA 0.550 54.523 54.000 -0.045 0.000 0.889 151 D CB 0.361 41.154 40.800 -0.012 0.000 0.912 151 D HN 0.226 nan 8.370 nan 0.000 0.524 152 A N 0.243 123.030 122.820 -0.055 0.000 2.095 152 A HA 0.104 4.424 4.320 -0.000 0.000 0.212 152 A C 1.497 178.977 177.584 -0.174 0.000 1.162 152 A CA -0.123 51.889 52.037 -0.042 0.000 0.753 152 A CB -0.034 18.993 19.000 0.046 0.000 0.840 152 A HN 0.124 nan 8.150 nan 0.000 0.468 153 L N 1.692 122.826 121.223 -0.149 0.000 2.511 153 L HA 0.121 4.461 4.340 -0.000 0.000 0.239 153 L C -0.482 176.266 176.870 -0.203 0.000 1.400 153 L CA 0.010 54.762 54.840 -0.147 0.000 1.226 153 L CB -0.812 41.194 42.059 -0.089 0.000 1.475 153 L HN 0.457 nan 8.230 nan 0.000 0.428 154 Q N 1.770 121.352 119.800 -0.363 0.000 2.353 154 Q HA 0.462 4.802 4.340 -0.000 0.000 0.268 154 Q C -2.333 173.538 176.000 -0.214 0.000 1.045 154 Q CA -2.208 53.403 55.803 -0.320 0.000 0.811 154 Q CB 2.089 30.551 28.738 -0.460 0.000 1.305 154 Q HN 0.084 nan 8.270 nan 0.000 0.447 155 P HA -0.121 nan 4.420 nan 0.000 0.267 155 P C 0.452 177.809 177.300 0.096 0.000 1.201 155 P CA 0.308 63.411 63.100 0.005 0.000 0.775 155 P CB 0.669 32.374 31.700 0.009 0.000 0.854 156 G N 2.122 111.008 108.800 0.142 0.000 2.485 156 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.221 156 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.221 156 G C 1.660 176.703 174.900 0.238 0.000 1.115 156 G CA 0.423 45.658 45.100 0.224 0.000 0.751 156 G HN 0.422 nan 8.290 nan 0.000 0.567 157 R N 0.711 121.307 120.500 0.159 0.000 2.193 157 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 157 R C 1.436 177.845 176.300 0.181 0.000 1.110 157 R CA 0.961 57.149 56.100 0.148 0.000 0.988 157 R CB -0.235 30.113 30.300 0.082 0.000 0.871 157 R HN 0.263 nan 8.270 nan 0.000 0.458 158 N N -0.290 118.520 118.700 0.184 0.000 2.322 158 N HA 0.053 4.793 4.740 -0.000 0.000 0.194 158 N C -0.299 175.385 175.510 0.289 0.000 1.126 158 N CA 0.095 53.257 53.050 0.188 0.000 0.845 158 N CB 0.111 38.658 38.487 0.099 0.000 0.976 158 N HN 0.175 nan 8.380 nan 0.000 0.475 159 L N 0.012 121.426 121.223 0.318 0.000 2.483 159 L HA 0.017 4.357 4.340 -0.000 0.000 0.275 159 L C 1.607 178.522 176.870 0.074 0.000 1.220 159 L CA 0.040 54.965 54.840 0.141 0.000 0.833 159 L CB 0.930 42.908 42.059 -0.135 0.000 1.102 159 L HN -0.062 nan 8.230 nan 0.000 0.490 160 V N 1.312 121.202 119.914 -0.041 0.000 3.307 160 V HA 0.506 4.626 4.120 -0.000 0.000 0.244 160 V C 0.432 176.456 176.094 -0.117 0.000 1.196 160 V CA 0.909 63.212 62.300 0.005 0.000 1.132 160 V CB 0.966 32.849 31.823 0.099 0.000 0.875 160 V HN 0.779 nan 8.190 nan 0.000 0.468 161 A N -0.247 122.413 122.820 -0.267 0.000 2.594 161 A HA 0.964 5.284 4.320 -0.000 0.000 0.295 161 A C -0.763 176.600 177.584 -0.369 0.000 1.071 161 A CA -0.023 51.866 52.037 -0.246 0.000 0.685 161 A CB 1.748 20.690 19.000 -0.095 0.000 1.285 161 A HN 1.583 nan 8.150 nan 0.000 0.405 162 A N -0.003 122.614 122.820 -0.339 0.000 2.594 162 A HA 0.952 5.272 4.320 -0.000 0.000 0.296 162 A C -0.216 177.126 177.584 -0.404 0.000 1.061 162 A CA 0.193 51.988 52.037 -0.403 0.000 0.689 162 A CB 1.104 19.791 19.000 -0.523 0.000 1.280 162 A HN 2.648 nan 8.150 nan 0.000 0.406 163 G N -0.473 107.760 108.800 -0.945 0.000 2.489 163 G HA2 0.788 4.748 3.960 -0.000 0.000 0.305 163 G HA3 0.788 4.748 3.960 -0.000 0.000 0.305 163 G C -1.567 172.664 174.900 -1.116 0.000 1.311 163 G CA 0.292 44.853 45.100 -0.898 0.000 0.813 163 G HN 2.185 nan 8.290 nan 0.000 0.480 164 Y N -2.492 117.511 120.300 -0.495 0.000 2.592 164 Y HA 0.833 5.383 4.550 -0.000 0.000 0.334 164 Y C -0.417 175.457 175.900 -0.043 0.000 1.136 164 Y CA -1.453 56.500 58.100 -0.246 0.000 1.042 164 Y CB 1.141 39.473 38.460 -0.213 0.000 1.325 164 Y HN 1.245 nan 8.280 nan 0.000 0.457 165 A N 2.796 125.684 122.820 0.115 0.000 2.330 165 A HA 0.765 5.085 4.320 -0.000 0.000 0.327 165 A C -1.849 175.573 177.584 -0.271 0.000 1.155 165 A CA -0.747 51.264 52.037 -0.043 0.000 0.803 165 A CB 1.331 20.335 19.000 0.005 0.000 1.208 165 A HN 1.040 nan 8.150 nan 0.000 0.477 166 L N 2.298 123.365 121.223 -0.260 0.000 2.333 166 L HA 0.696 5.036 4.340 -0.000 0.000 0.280 166 L C -1.807 174.882 176.870 -0.300 0.000 1.004 166 L CA -0.321 54.324 54.840 -0.326 0.000 0.820 166 L CB 1.025 42.962 42.059 -0.203 0.000 1.247 166 L HN 0.562 nan 8.230 nan 0.000 0.416 167 Y N 5.222 125.532 120.300 0.018 0.000 2.595 167 Y HA 0.748 5.298 4.550 -0.000 0.000 0.336 167 Y C 0.757 176.650 175.900 -0.012 0.000 0.996 167 Y CA -0.378 57.725 58.100 0.006 0.000 1.260 167 Y CB 0.848 39.319 38.460 0.018 0.000 1.108 167 Y HN 0.751 nan 8.280 nan 0.000 0.509 168 G N 0.346 109.201 108.800 0.092 0.000 3.291 168 G HA2 0.213 4.173 3.960 -0.000 0.000 0.173 168 G HA3 0.213 4.173 3.960 -0.000 0.000 0.173 168 G C 0.529 175.446 174.900 0.030 0.000 1.099 168 G CA -0.228 44.896 45.100 0.040 0.000 0.794 168 G HN 0.364 nan 8.290 nan 0.000 0.651 169 S N -0.563 115.141 115.700 0.008 0.000 2.595 169 S HA 0.497 4.967 4.470 -0.000 0.000 0.235 169 S C 0.734 175.332 174.600 -0.003 0.000 0.974 169 S CA 0.943 59.144 58.200 0.002 0.000 0.942 169 S CB -0.295 62.903 63.200 -0.004 0.000 0.766 169 S HN 1.588 nan 8.310 nan 0.000 0.536 170 A N 0.089 122.908 122.820 -0.002 0.000 2.610 170 A HA 0.672 4.992 4.320 -0.000 0.000 0.291 170 A C -0.740 176.847 177.584 0.005 0.000 1.086 170 A CA -0.788 51.241 52.037 -0.013 0.000 0.677 170 A CB 0.845 19.830 19.000 -0.025 0.000 1.278 170 A HN 0.119 nan 8.150 nan 0.000 0.414 171 T N 1.653 116.204 114.554 -0.005 0.000 2.756 171 T HA 0.566 4.916 4.350 -0.000 0.000 0.290 171 T C -0.330 174.376 174.700 0.010 0.000 0.985 171 T CA 0.120 62.254 62.100 0.056 0.000 0.955 171 T CB 0.385 69.293 68.868 0.067 0.000 0.930 171 T HN 0.668 nan 8.240 nan 0.000 0.451 172 M N 4.458 124.067 119.600 0.015 0.000 2.535 172 M HA 0.763 5.243 4.480 -0.000 0.000 0.314 172 M C -1.954 174.396 176.300 0.083 0.000 1.153 172 M CA -1.116 54.197 55.300 0.021 0.000 0.924 172 M CB 1.618 34.141 32.600 -0.129 0.000 1.710 172 M HN 0.480 nan 8.290 nan 0.000 0.451 173 L N 5.128 126.466 121.223 0.191 0.000 2.356 173 L HA 0.772 5.112 4.340 -0.000 0.000 0.277 173 L C -1.779 175.074 176.870 -0.028 0.000 0.996 173 L CA -0.482 54.424 54.840 0.110 0.000 0.822 173 L CB 2.076 44.227 42.059 0.152 0.000 1.256 173 L HN 0.579 nan 8.230 nan 0.000 0.413 174 V N 6.035 125.776 119.914 -0.289 0.000 2.409 174 V HA 0.523 4.643 4.120 -0.000 0.000 0.291 174 V C -0.779 175.179 176.094 -0.227 0.000 1.020 174 V CA -0.539 61.553 62.300 -0.347 0.000 0.848 174 V CB 1.503 32.933 31.823 -0.655 0.000 0.990 174 V HN 0.607 nan 8.190 nan 0.000 0.430 175 L N 4.874 126.071 121.223 -0.043 0.000 2.343 175 L HA 0.883 5.223 4.340 -0.000 0.000 0.278 175 L C 0.066 176.987 176.870 0.084 0.000 0.996 175 L CA -0.305 54.578 54.840 0.072 0.000 0.831 175 L CB 1.341 43.531 42.059 0.218 0.000 1.232 175 L HN 0.771 nan 8.230 nan 0.000 0.413 176 A N 6.104 128.978 122.820 0.089 0.000 2.330 176 A HA 0.970 5.290 4.320 -0.000 0.000 0.327 176 A C -0.758 176.972 177.584 0.244 0.000 1.155 176 A CA -0.471 51.679 52.037 0.189 0.000 0.803 176 A CB 1.088 20.251 19.000 0.270 0.000 1.208 176 A HN 0.722 nan 8.150 nan 0.000 0.477 177 M N 1.825 121.596 119.600 0.285 0.000 2.534 177 M HA 0.221 4.701 4.480 -0.000 0.000 0.280 177 M C 0.965 177.415 176.300 0.249 0.000 1.217 177 M CA -0.631 54.825 55.300 0.260 0.000 0.893 177 M CB 1.796 34.490 32.600 0.156 0.000 1.730 177 M HN 0.542 nan 8.290 nan 0.000 0.483 178 V N 2.330 122.388 119.914 0.240 0.000 2.354 178 V HA -0.429 3.691 4.120 -0.000 0.000 0.250 178 V C 2.079 178.229 176.094 0.093 0.000 1.088 178 V CA 3.209 65.598 62.300 0.148 0.000 1.104 178 V CB -0.584 31.308 31.823 0.116 0.000 0.847 178 V HN 1.109 nan 8.190 nan 0.000 0.468 179 N N 0.140 118.897 118.700 0.096 0.000 2.142 179 N HA 0.180 4.920 4.740 -0.000 0.000 0.186 179 N C 0.734 176.288 175.510 0.074 0.000 1.023 179 N CA 1.968 55.063 53.050 0.075 0.000 0.852 179 N CB 0.390 38.924 38.487 0.078 0.000 0.998 179 N HN 0.829 nan 8.380 nan 0.000 0.424 180 G N -0.654 108.206 108.800 0.100 0.000 2.336 180 G HA2 0.318 4.278 3.960 -0.000 0.000 0.286 180 G HA3 0.318 4.278 3.960 -0.000 0.000 0.286 180 G C -2.066 172.891 174.900 0.094 0.000 1.269 180 G CA -0.324 44.823 45.100 0.078 0.000 0.873 180 G HN 0.051 nan 8.290 nan 0.000 0.494 181 V N 0.913 120.858 119.914 0.051 0.000 2.417 181 V HA 0.614 4.734 4.120 -0.000 0.000 0.291 181 V C -0.583 175.486 176.094 -0.041 0.000 1.024 181 V CA -0.774 61.540 62.300 0.024 0.000 0.861 181 V CB 1.410 33.240 31.823 0.012 0.000 0.985 181 V HN 0.622 nan 8.190 nan 0.000 0.436 182 N N 2.499 121.131 118.700 -0.114 0.000 2.410 182 N HA 0.499 5.239 4.740 -0.000 0.000 0.287 182 N C -1.109 174.045 175.510 -0.592 0.000 1.044 182 N CA -0.395 52.438 53.050 -0.362 0.000 0.881 182 N CB 1.598 39.807 38.487 -0.464 0.000 1.405 182 N HN 0.626 nan 8.380 nan 0.000 0.490 183 C N 2.411 121.374 119.300 -0.562 0.000 2.325 183 C HA 0.490 4.950 4.460 -0.000 0.000 0.347 183 C C -0.520 174.087 174.990 -0.638 0.000 1.263 183 C CA -0.707 58.046 59.018 -0.441 0.000 1.806 183 C CB -1.623 26.015 27.740 -0.169 0.000 2.405 183 C HN 0.563 nan 8.230 nan 0.000 0.537 184 F N 3.069 122.993 119.950 -0.042 0.000 2.444 184 F HA 0.531 5.058 4.527 -0.000 0.000 0.342 184 F C 0.262 176.137 175.800 0.125 0.000 1.121 184 F CA -0.803 57.220 58.000 0.037 0.000 0.997 184 F CB 1.147 40.187 39.000 0.067 0.000 1.130 184 F HN 0.439 nan 8.300 nan 0.000 0.454 185 M N 4.468 124.173 119.600 0.175 0.000 2.188 185 M HA 0.461 4.940 4.480 -0.000 0.000 0.357 185 M C -1.198 175.016 176.300 -0.143 0.000 1.204 185 M CA -0.795 54.518 55.300 0.022 0.000 1.095 185 M CB 0.960 33.554 32.600 -0.009 0.000 1.604 185 M HN 0.559 nan 8.290 nan 0.000 0.464 186 L N 5.428 126.410 121.223 -0.400 0.000 2.315 186 L HA 0.318 4.658 4.340 -0.000 0.000 0.283 186 L C -0.804 175.870 176.870 -0.326 0.000 1.089 186 L CA 0.328 54.742 54.840 -0.711 0.000 0.833 186 L CB 0.215 41.702 42.059 -0.953 0.000 1.170 186 L HN 0.668 nan 8.230 nan 0.000 0.442 187 D N 7.707 127.968 120.400 -0.232 0.000 2.441 187 D HA 0.228 4.868 4.640 -0.000 0.000 0.221 187 D C -1.661 174.562 176.300 -0.127 0.000 1.156 187 D CA -2.272 51.652 54.000 -0.128 0.000 0.896 187 D CB 1.296 42.053 40.800 -0.070 0.000 1.028 187 D HN 0.409 nan 8.370 nan 0.000 0.509 188 P HA -0.208 nan 4.420 nan 0.000 0.217 188 P C 1.191 178.453 177.300 -0.063 0.000 1.148 188 P CA 0.988 64.030 63.100 -0.097 0.000 0.828 188 P CB 0.239 31.890 31.700 -0.082 0.000 0.783 189 A N 0.735 123.525 122.820 -0.051 0.000 1.948 189 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 189 A C 2.158 179.725 177.584 -0.029 0.000 1.177 189 A CA 2.147 54.164 52.037 -0.034 0.000 0.636 189 A CB -1.382 17.601 19.000 -0.028 0.000 0.815 189 A HN 0.459 nan 8.150 nan 0.000 0.449 190 I N -5.498 115.052 120.570 -0.033 0.000 4.154 190 I HA 0.523 4.693 4.170 -0.000 0.000 0.334 190 I C 0.903 177.007 176.117 -0.022 0.000 1.371 190 I CA 0.323 61.610 61.300 -0.022 0.000 1.110 190 I CB 0.046 38.038 38.000 -0.013 0.000 1.085 190 I HN 0.336 nan 8.210 nan 0.000 0.398 191 G N 2.214 110.989 108.800 -0.041 0.000 2.370 191 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.293 191 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.293 191 G C -0.421 174.477 174.900 -0.004 0.000 0.992 191 G CA 0.361 45.440 45.100 -0.036 0.000 1.247 191 G HN 0.658 nan 8.290 nan 0.000 0.505 192 E N -0.908 119.275 120.200 -0.028 0.000 2.352 192 E HA 0.423 4.773 4.350 -0.000 0.000 0.280 192 E C -0.918 175.695 176.600 0.022 0.000 0.930 192 E CA -0.884 55.550 56.400 0.056 0.000 0.765 192 E CB 1.304 31.029 29.700 0.041 0.000 1.219 192 E HN 0.075 nan 8.360 nan 0.000 0.434 193 F N 1.841 121.772 119.950 -0.031 0.000 2.410 193 F HA 0.305 4.832 4.527 -0.000 0.000 0.348 193 F C 0.496 176.325 175.800 0.049 0.000 1.106 193 F CA -0.488 57.515 58.000 0.005 0.000 1.163 193 F CB 0.587 39.562 39.000 -0.042 0.000 1.129 193 F HN 0.198 nan 8.300 nan 0.000 0.516 194 I N 4.479 125.188 120.570 0.233 0.000 2.493 194 I HA 0.226 4.396 4.170 -0.000 0.000 0.298 194 I C -0.441 175.858 176.117 0.304 0.000 0.998 194 I CA -1.254 60.173 61.300 0.211 0.000 1.137 194 I CB 1.423 39.481 38.000 0.097 0.000 1.310 194 I HN 0.289 nan 8.210 nan 0.000 0.445 195 L N 7.223 128.630 121.223 0.307 0.000 2.385 195 L HA 0.178 4.518 4.340 -0.000 0.000 0.281 195 L C 0.777 177.627 176.870 -0.033 0.000 1.106 195 L CA 0.468 55.359 54.840 0.084 0.000 0.856 195 L CB 0.616 42.748 42.059 0.122 0.000 1.186 195 L HN 0.548 nan 8.230 nan 0.000 0.453 196 V N 0.775 120.618 119.914 -0.118 0.000 3.212 196 V HA 0.417 4.537 4.120 -0.000 0.000 0.244 196 V C 0.297 176.337 176.094 -0.090 0.000 1.151 196 V CA 0.320 62.580 62.300 -0.067 0.000 1.119 196 V CB 0.340 32.141 31.823 -0.036 0.000 0.838 196 V HN 0.712 nan 8.190 nan 0.000 0.470 197 D N 1.664 121.963 120.400 -0.168 0.000 2.542 197 D HA 0.403 5.043 4.640 -0.000 0.000 0.252 197 D C -0.537 175.644 176.300 -0.198 0.000 1.222 197 D CA -0.280 53.639 54.000 -0.136 0.000 0.895 197 D CB 1.950 42.690 40.800 -0.101 0.000 1.207 197 D HN 0.698 nan 8.370 nan 0.000 0.558 198 R N 1.817 122.245 120.500 -0.120 0.000 2.460 198 R HA 0.531 4.871 4.340 -0.000 0.000 0.303 198 R C 0.058 176.337 176.300 -0.035 0.000 0.968 198 R CA -0.546 55.496 56.100 -0.095 0.000 0.889 198 R CB 0.721 31.010 30.300 -0.017 0.000 1.123 198 R HN 0.185 nan 8.270 nan 0.000 0.455 199 N N 0.665 119.354 118.700 -0.019 0.000 2.754 199 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 199 N C -0.897 174.610 175.510 -0.005 0.000 1.093 199 N CA 0.748 53.803 53.050 0.008 0.000 0.699 199 N CB -0.520 37.984 38.487 0.029 0.000 1.016 199 N HN 0.472 nan 8.380 nan 0.000 0.552 200 V N 0.317 120.216 119.914 -0.025 0.000 2.681 200 V HA -0.101 4.019 4.120 -0.000 0.000 0.306 200 V C 0.740 176.830 176.094 -0.006 0.000 1.077 200 V CA 0.726 63.014 62.300 -0.019 0.000 1.224 200 V CB 0.608 32.413 31.823 -0.030 0.000 0.879 200 V HN 0.104 nan 8.190 nan 0.000 0.494 201 K N 4.921 125.320 120.400 -0.002 0.000 2.378 201 K HA 0.546 4.866 4.320 -0.000 0.000 0.252 201 K C -0.387 176.215 176.600 0.003 0.000 0.931 201 K CA -0.737 55.551 56.287 0.002 0.000 0.794 201 K CB 2.810 35.312 32.500 0.004 0.000 1.181 201 K HN 0.640 nan 8.250 nan 0.000 0.425 202 I N 1.491 122.065 120.570 0.005 0.000 2.764 202 I HA 0.100 4.270 4.170 -0.000 0.000 0.294 202 I C 0.260 176.386 176.117 0.015 0.000 1.045 202 I CA -0.436 60.870 61.300 0.010 0.000 1.340 202 I CB 0.692 38.700 38.000 0.013 0.000 1.436 202 I HN 0.282 nan 8.210 nan 0.000 0.567 203 K N 5.516 125.927 120.400 0.018 0.000 2.451 203 K HA -0.018 4.302 4.320 -0.000 0.000 0.280 203 K C 0.693 177.309 176.600 0.026 0.000 1.020 203 K CA 0.159 56.456 56.287 0.017 0.000 1.008 203 K CB 0.716 33.224 32.500 0.012 0.000 0.917 203 K HN 0.562 nan 8.250 nan 0.000 0.478 204 K N 1.795 122.210 120.400 0.025 0.000 2.147 204 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 204 K C 0.678 177.307 176.600 0.049 0.000 1.049 204 K CA 1.287 57.594 56.287 0.033 0.000 0.936 204 K CB 0.127 32.644 32.500 0.029 0.000 0.722 204 K HN 0.341 nan 8.250 nan 0.000 0.446 205 K N 0.297 120.724 120.400 0.045 0.000 2.652 205 K HA 0.227 4.547 4.320 -0.000 0.000 0.249 205 K C -0.852 175.762 176.600 0.023 0.000 0.986 205 K CA -0.483 55.843 56.287 0.064 0.000 0.867 205 K CB 1.568 34.116 32.500 0.081 0.000 1.201 205 K HN 0.108 nan 8.250 nan 0.000 0.450 206 G N 0.386 109.193 108.800 0.013 0.000 2.537 206 G HA2 0.274 4.234 3.960 -0.000 0.000 0.297 206 G HA3 0.274 4.234 3.960 -0.000 0.000 0.297 206 G C -0.068 174.644 174.900 -0.313 0.000 1.310 206 G CA -0.604 44.444 45.100 -0.087 0.000 1.027 206 G HN 0.549 nan 8.290 nan 0.000 0.505 207 S N -1.045 114.396 115.700 -0.431 0.000 2.592 207 S HA 0.562 5.032 4.470 -0.000 0.000 0.243 207 S C -0.185 174.022 174.600 -0.656 0.000 1.160 207 S CA -0.470 57.246 58.200 -0.806 0.000 1.145 207 S CB -0.509 62.454 63.200 -0.396 0.000 0.909 207 S HN 0.406 nan 8.310 nan 0.000 0.487 208 I N 2.185 122.486 120.570 -0.448 0.000 2.649 208 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 208 I C -1.167 175.087 176.117 0.228 0.000 1.222 208 I CA -1.063 60.203 61.300 -0.056 0.000 1.046 208 I CB 1.988 39.974 38.000 -0.023 0.000 1.272 208 I HN 0.447 nan 8.210 nan 0.000 0.425 209 Y N 3.778 124.267 120.300 0.315 0.000 2.453 209 Y HA 0.824 5.374 4.550 -0.000 0.000 0.326 209 Y C -0.243 175.807 175.900 0.250 0.000 1.186 209 Y CA -1.159 57.139 58.100 0.330 0.000 1.200 209 Y CB 1.666 40.331 38.460 0.342 0.000 1.247 209 Y HN 0.437 nan 8.280 nan 0.000 0.482 210 S N 4.178 120.049 115.700 0.285 0.000 2.677 210 S HA 0.761 5.231 4.470 -0.000 0.000 0.283 210 S C -1.513 173.214 174.600 0.211 0.000 1.159 210 S CA -0.561 57.788 58.200 0.249 0.000 1.001 210 S CB 0.426 63.872 63.200 0.410 0.000 1.032 210 S HN 0.911 nan 8.310 nan 0.000 0.487 211 I N 3.498 124.119 120.570 0.085 0.000 2.793 211 I HA 0.320 4.490 4.170 -0.000 0.000 0.295 211 I C -1.597 174.171 176.117 -0.582 0.000 1.610 211 I CA -0.608 60.556 61.300 -0.227 0.000 0.986 211 I CB 1.680 39.649 38.000 -0.052 0.000 1.402 211 I HN 0.639 nan 8.210 nan 0.000 0.500 212 N N 5.018 123.272 118.700 -0.742 0.000 2.739 212 N HA 0.111 4.851 4.740 -0.000 0.000 0.266 212 N C 0.506 176.005 175.510 -0.018 0.000 1.168 212 N CA 0.294 53.034 53.050 -0.516 0.000 1.055 212 N CB 0.226 38.589 38.487 -0.206 0.000 1.393 212 N HN 0.554 nan 8.380 nan 0.000 0.514 213 E N 1.008 121.204 120.200 -0.007 0.000 2.501 213 E HA -0.128 4.222 4.350 -0.000 0.000 0.203 213 E C 1.381 177.895 176.600 -0.143 0.000 1.072 213 E CA 0.459 56.879 56.400 0.034 0.000 0.885 213 E CB 0.076 29.830 29.700 0.089 0.000 0.813 213 E HN 0.674 nan 8.360 nan 0.000 0.556 214 G N 0.073 108.775 108.800 -0.164 0.000 2.470 214 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 214 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 214 G C 0.852 175.429 174.900 -0.538 0.000 1.121 214 G CA 0.368 45.272 45.100 -0.327 0.000 0.766 214 G HN 0.300 nan 8.290 nan 0.000 0.553 215 Y N 0.428 120.492 120.300 -0.394 0.000 2.493 215 Y HA 0.456 5.006 4.550 -0.000 0.000 0.275 215 Y C 2.489 177.647 175.900 -1.238 0.000 1.183 215 Y CA -0.353 57.399 58.100 -0.579 0.000 1.258 215 Y CB 0.152 38.402 38.460 -0.350 0.000 1.108 215 Y HN 0.204 nan 8.280 nan 0.000 0.521 216 A N 0.766 122.957 122.820 -1.049 0.000 1.958 216 A HA -0.339 3.981 4.320 -0.000 0.000 0.221 216 A C 2.309 179.546 177.584 -0.579 0.000 1.178 216 A CA 2.220 53.647 52.037 -1.016 0.000 0.642 216 A CB -0.485 18.289 19.000 -0.376 0.000 0.816 216 A HN 0.496 nan 8.150 nan 0.000 0.453 217 K N -0.027 120.146 120.400 -0.378 0.000 2.032 217 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 217 K C 1.273 177.799 176.600 -0.124 0.000 1.048 217 K CA 1.877 58.049 56.287 -0.192 0.000 0.927 217 K CB -0.184 32.230 32.500 -0.144 0.000 0.712 217 K HN 0.629 nan 8.250 nan 0.000 0.441 218 E N -0.018 120.109 120.200 -0.122 0.000 2.403 218 E HA 0.021 4.371 4.350 -0.000 0.000 0.187 218 E C -0.658 176.047 176.600 0.175 0.000 1.073 218 E CA -0.439 55.977 56.400 0.028 0.000 0.888 218 E CB 0.139 29.892 29.700 0.087 0.000 1.035 218 E HN 0.090 nan 8.360 nan 0.000 0.471 219 F N 2.709 122.650 119.950 -0.015 0.000 2.438 219 F HA 0.081 4.608 4.527 -0.000 0.000 0.356 219 F C 0.790 176.543 175.800 -0.079 0.000 1.099 219 F CA -2.357 55.612 58.000 -0.051 0.000 1.185 219 F CB 0.102 39.064 39.000 -0.063 0.000 1.115 219 F HN 0.010 nan 8.300 nan 0.000 0.526 220 D N 5.044 125.487 120.400 0.071 0.000 2.424 220 D HA 0.080 4.720 4.640 -0.000 0.000 0.244 220 D C -1.765 174.420 176.300 -0.192 0.000 1.134 220 D CA -1.126 52.839 54.000 -0.059 0.000 0.881 220 D CB 0.568 41.324 40.800 -0.075 0.000 1.191 220 D HN 0.206 nan 8.370 nan 0.000 0.445 221 P HA -0.403 nan 4.420 nan 0.000 0.222 221 P C 1.306 178.226 177.300 -0.635 0.000 1.159 221 P CA 2.380 65.239 63.100 -0.401 0.000 0.920 221 P CB -0.109 31.329 31.700 -0.437 0.000 0.793 222 A N -0.155 122.164 122.820 -0.836 0.000 1.892 222 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 222 A C 2.405 179.647 177.584 -0.570 0.000 1.188 222 A CA 2.028 53.572 52.037 -0.823 0.000 0.631 222 A CB -1.366 16.882 19.000 -1.255 0.000 0.822 222 A HN 0.089 nan 8.150 nan 0.000 0.447 223 I N 0.428 120.643 120.570 -0.592 0.000 2.113 223 I HA -0.195 3.974 4.170 -0.000 0.000 0.238 223 I C 2.667 178.658 176.117 -0.211 0.000 1.070 223 I CA 2.267 63.338 61.300 -0.383 0.000 1.332 223 I CB -2.000 35.690 38.000 -0.516 0.000 1.044 223 I HN 0.408 nan 8.210 nan 0.000 0.402 224 T N -0.165 114.288 114.554 -0.168 0.000 2.778 224 T HA -0.249 4.101 4.350 -0.000 0.000 0.269 224 T C 1.739 176.398 174.700 -0.068 0.000 1.050 224 T CA 1.521 63.606 62.100 -0.026 0.000 1.137 224 T CB -0.342 68.540 68.868 0.024 0.000 0.860 224 T HN 0.414 nan 8.240 nan 0.000 0.468 225 E N -0.329 119.792 120.200 -0.133 0.000 2.158 225 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 225 E C 1.891 178.454 176.600 -0.063 0.000 0.982 225 E CA 0.353 56.699 56.400 -0.091 0.000 0.823 225 E CB -0.092 29.555 29.700 -0.088 0.000 0.766 225 E HN 0.685 nan 8.360 nan 0.000 0.468 226 Y N 1.195 121.381 120.300 -0.189 0.000 2.153 226 Y HA -0.144 4.406 4.550 -0.000 0.000 0.289 226 Y C 1.960 177.722 175.900 -0.229 0.000 1.127 226 Y CA 1.624 59.613 58.100 -0.185 0.000 1.131 226 Y CB -0.292 38.059 38.460 -0.181 0.000 0.995 226 Y HN -0.045 nan 8.280 nan 0.000 0.505 227 I N 0.350 120.762 120.570 -0.263 0.000 2.236 227 I HA -0.375 3.795 4.170 -0.000 0.000 0.249 227 I C 2.364 178.246 176.117 -0.392 0.000 1.102 227 I CA 1.718 62.752 61.300 -0.443 0.000 1.365 227 I CB -0.456 37.432 38.000 -0.187 0.000 1.051 227 I HN 0.317 nan 8.210 nan 0.000 0.420 228 Q N 1.045 120.723 119.800 -0.204 0.000 2.084 228 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 228 Q C 2.178 178.117 176.000 -0.102 0.000 0.978 228 Q CA 1.669 57.429 55.803 -0.071 0.000 0.844 228 Q CB -0.159 28.547 28.738 -0.054 0.000 0.898 228 Q HN 0.340 nan 8.270 nan 0.000 0.426 229 R N -0.354 120.005 120.500 -0.235 0.000 2.285 229 R HA -0.048 4.292 4.340 -0.000 0.000 0.213 229 R C 1.716 177.803 176.300 -0.354 0.000 1.068 229 R CA 0.826 56.782 56.100 -0.240 0.000 1.004 229 R CB 0.126 30.285 30.300 -0.235 0.000 0.873 229 R HN 0.081 nan 8.270 nan 0.000 0.467 230 K N 0.380 120.468 120.400 -0.519 0.000 2.168 230 K HA 0.019 4.339 4.320 -0.000 0.000 0.201 230 K C 1.709 178.148 176.600 -0.267 0.000 1.049 230 K CA 0.820 56.760 56.287 -0.578 0.000 0.974 230 K CB 0.095 32.089 32.500 -0.843 0.000 0.792 230 K HN 0.075 nan 8.250 nan 0.000 0.463 231 K N 0.050 120.315 120.400 -0.225 0.000 2.057 231 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 231 K C 0.136 176.525 176.600 -0.351 0.000 1.050 231 K CA 1.077 57.219 56.287 -0.241 0.000 0.935 231 K CB 0.053 32.424 32.500 -0.215 0.000 0.715 231 K HN -0.015 nan 8.250 nan 0.000 0.439 232 F N 0.643 120.533 119.950 -0.100 0.000 2.660 232 F HA 0.293 4.820 4.527 -0.000 0.000 0.352 232 F C -2.554 173.193 175.800 -0.089 0.000 1.257 232 F CA -2.748 55.210 58.000 -0.070 0.000 1.200 232 F CB 0.978 39.942 39.000 -0.060 0.000 1.473 232 F HN -0.293 nan 8.300 nan 0.000 0.561 233 P HA 0.037 nan 4.420 nan 0.000 0.260 233 P C -1.891 175.418 177.300 0.016 0.000 1.185 233 P CA -0.658 62.437 63.100 -0.007 0.000 0.763 233 P CB 0.579 32.270 31.700 -0.015 0.000 0.776 234 P HA -0.209 nan 4.420 nan 0.000 0.216 234 P C 0.365 177.667 177.300 0.002 0.000 1.154 234 P CA 1.612 64.708 63.100 -0.005 0.000 0.865 234 P CB -0.211 31.478 31.700 -0.017 0.000 0.789 235 D N -2.308 118.093 120.400 0.003 0.000 2.413 235 D HA 0.037 4.677 4.640 -0.000 0.000 0.237 235 D C -0.234 176.075 176.300 0.015 0.000 1.171 235 D CA -0.498 53.507 54.000 0.008 0.000 0.839 235 D CB -1.814 38.992 40.800 0.009 0.000 0.950 235 D HN 0.025 nan 8.370 nan 0.000 0.499 236 N N -0.235 118.477 118.700 0.020 0.000 2.693 236 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 236 N C -0.655 174.870 175.510 0.025 0.000 1.033 236 N CA 1.096 54.162 53.050 0.027 0.000 0.747 236 N CB -0.968 37.534 38.487 0.024 0.000 0.964 236 N HN 0.541 nan 8.380 nan 0.000 0.540 237 S N -1.476 114.240 115.700 0.026 0.000 2.693 237 S HA 0.757 5.227 4.470 -0.000 0.000 0.276 237 S C 0.597 175.221 174.600 0.040 0.000 1.192 237 S CA -0.629 57.591 58.200 0.033 0.000 0.994 237 S CB 1.809 65.034 63.200 0.041 0.000 1.012 237 S HN 0.414 nan 8.310 nan 0.000 0.550 238 A N 1.895 124.743 122.820 0.047 0.000 2.567 238 A HA 0.433 4.753 4.320 -0.000 0.000 0.240 238 A C -2.191 175.448 177.584 0.092 0.000 1.053 238 A CA -0.694 51.374 52.037 0.052 0.000 0.755 238 A CB -1.266 17.760 19.000 0.044 0.000 0.978 238 A HN 0.681 nan 8.150 nan 0.000 0.507 239 P HA 0.219 nan 4.420 nan 0.000 0.272 239 P C -0.630 176.822 177.300 0.253 0.000 1.230 239 P CA -0.087 63.072 63.100 0.098 0.000 0.788 239 P CB 0.247 31.946 31.700 -0.002 0.000 0.949 240 Y N 0.228 120.559 120.300 0.051 0.000 2.336 240 Y HA 0.406 4.956 4.550 -0.000 0.000 0.331 240 Y C 1.512 177.488 175.900 0.126 0.000 1.211 240 Y CA -0.347 57.828 58.100 0.124 0.000 1.346 240 Y CB -0.092 38.525 38.460 0.262 0.000 1.271 240 Y HN 0.369 nan 8.280 nan 0.000 0.538 241 G N 0.791 109.669 108.800 0.130 0.000 2.539 241 G HA2 0.539 4.499 3.960 -0.000 0.000 0.258 241 G HA3 0.539 4.499 3.960 -0.000 0.000 0.258 241 G C -1.091 173.760 174.900 -0.081 0.000 1.202 241 G CA -0.211 44.907 45.100 0.029 0.000 0.851 241 G HN 0.801 nan 8.290 nan 0.000 0.556 242 A N 1.068 123.785 122.820 -0.171 0.000 2.374 242 A HA 0.936 5.256 4.320 -0.000 0.000 0.317 242 A C -0.253 177.230 177.584 -0.168 0.000 1.094 242 A CA -0.796 50.986 52.037 -0.426 0.000 0.765 242 A CB 1.610 20.316 19.000 -0.490 0.000 1.268 242 A HN 0.547 nan 8.150 nan 0.000 0.438 243 R N 0.514 120.944 120.500 -0.116 0.000 2.523 243 R HA 0.253 4.593 4.340 -0.000 0.000 0.278 243 R C -2.459 173.928 176.300 0.146 0.000 1.150 243 R CA -0.341 55.772 56.100 0.023 0.000 0.987 243 R CB 1.408 31.724 30.300 0.026 0.000 1.232 243 R HN 0.778 nan 8.270 nan 0.000 0.424 244 Y N 2.841 123.158 120.300 0.030 0.000 2.535 244 Y HA 0.199 4.749 4.550 -0.000 0.000 0.341 244 Y C 0.581 176.537 175.900 0.093 0.000 1.041 244 Y CA -0.489 57.666 58.100 0.091 0.000 1.307 244 Y CB 1.043 39.564 38.460 0.100 0.000 1.095 244 Y HN 0.352 nan 8.280 nan 0.000 0.534 245 V N 3.676 123.438 119.914 -0.252 0.000 2.913 245 V HA -0.017 4.103 4.120 -0.000 0.000 0.260 245 V C 1.673 177.566 176.094 -0.336 0.000 1.098 245 V CA 1.769 63.942 62.300 -0.212 0.000 1.121 245 V CB -0.942 30.797 31.823 -0.140 0.000 0.714 245 V HN 1.177 nan 8.190 nan 0.000 0.487 246 G N 0.441 108.742 108.800 -0.832 0.000 2.182 246 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 246 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 246 G C 0.181 174.972 174.900 -0.182 0.000 1.042 246 G CA 0.454 45.220 45.100 -0.557 0.000 0.775 246 G HN 0.722 nan 8.290 nan 0.000 0.501 247 S N -0.861 114.722 115.700 -0.196 0.000 2.706 247 S HA 0.517 4.987 4.470 -0.000 0.000 0.270 247 S C 1.077 175.594 174.600 -0.138 0.000 1.163 247 S CA 0.519 58.662 58.200 -0.096 0.000 1.042 247 S CB 0.836 63.984 63.200 -0.085 0.000 1.079 247 S HN 0.610 nan 8.310 nan 0.000 0.474 248 M N 4.746 124.280 119.600 -0.110 0.000 2.089 248 M HA -0.118 4.362 4.480 -0.000 0.000 0.257 248 M C 1.155 177.219 176.300 -0.395 0.000 1.071 248 M CA 2.394 57.531 55.300 -0.270 0.000 1.096 248 M CB -0.308 32.191 32.600 -0.167 0.000 1.330 248 M HN 0.634 nan 8.290 nan 0.000 0.403 249 V N 0.688 120.415 119.914 -0.312 0.000 2.343 249 V HA -0.248 3.871 4.120 -0.000 0.000 0.247 249 V C 2.676 178.574 176.094 -0.326 0.000 1.051 249 V CA 1.938 63.989 62.300 -0.416 0.000 1.036 249 V CB -1.585 30.061 31.823 -0.294 0.000 0.654 249 V HN 0.678 nan 8.190 nan 0.000 0.451 250 A N -0.185 122.508 122.820 -0.211 0.000 1.930 250 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 250 A C 2.006 179.505 177.584 -0.142 0.000 1.175 250 A CA 1.844 53.803 52.037 -0.129 0.000 0.627 250 A CB -0.432 18.506 19.000 -0.105 0.000 0.815 250 A HN 0.578 nan 8.150 nan 0.000 0.443 251 D N -0.398 119.863 120.400 -0.232 0.000 2.183 251 D HA -0.033 4.607 4.640 -0.000 0.000 0.205 251 D C 2.066 178.167 176.300 -0.332 0.000 0.962 251 D CA 1.162 55.026 54.000 -0.227 0.000 0.849 251 D CB -0.310 40.387 40.800 -0.172 0.000 0.978 251 D HN 0.216 nan 8.370 nan 0.000 0.488 252 V N 1.078 120.679 119.914 -0.523 0.000 2.407 252 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 252 V C 2.359 178.295 176.094 -0.262 0.000 1.055 252 V CA 1.641 63.666 62.300 -0.458 0.000 1.049 252 V CB -0.569 30.931 31.823 -0.538 0.000 0.662 252 V HN 0.203 nan 8.190 nan 0.000 0.455 253 H N 0.397 119.273 119.070 -0.323 0.000 2.357 253 H HA -0.114 4.442 4.556 -0.000 0.000 0.301 253 H C 2.470 177.734 175.328 -0.108 0.000 1.082 253 H CA 2.108 58.068 56.048 -0.147 0.000 1.342 253 H CB -0.075 29.638 29.762 -0.082 0.000 1.389 253 H HN 0.220 nan 8.280 nan 0.000 0.511 254 R N -0.510 119.892 120.500 -0.163 0.000 2.081 254 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 254 R C 1.791 178.009 176.300 -0.137 0.000 1.131 254 R CA 1.892 57.875 56.100 -0.194 0.000 0.960 254 R CB -0.349 29.885 30.300 -0.109 0.000 0.856 254 R HN 0.342 nan 8.270 nan 0.000 0.436 255 T N 1.924 116.428 114.554 -0.083 0.000 2.788 255 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 255 T C 1.653 176.332 174.700 -0.035 0.000 1.044 255 T CA 1.240 63.333 62.100 -0.013 0.000 1.139 255 T CB -0.191 68.693 68.868 0.027 0.000 0.867 255 T HN 0.194 nan 8.240 nan 0.000 0.454 256 L N 1.331 122.491 121.223 -0.104 0.000 1.976 256 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 256 L C 2.347 179.158 176.870 -0.099 0.000 1.071 256 L CA 1.675 56.462 54.840 -0.088 0.000 0.746 256 L CB -0.897 41.107 42.059 -0.091 0.000 0.890 256 L HN 0.059 nan 8.230 nan 0.000 0.432 257 V N -0.868 118.920 119.914 -0.210 0.000 2.221 257 V HA -0.285 3.835 4.120 -0.000 0.000 0.242 257 V C 2.332 178.483 176.094 0.096 0.000 1.041 257 V CA 1.800 64.022 62.300 -0.129 0.000 0.995 257 V CB -1.070 30.569 31.823 -0.307 0.000 0.635 257 V HN 0.412 nan 8.190 nan 0.000 0.448 258 Y N 1.132 121.373 120.300 -0.098 0.000 2.616 258 Y HA 0.373 4.923 4.550 -0.000 0.000 0.296 258 Y C 1.456 177.323 175.900 -0.055 0.000 1.154 258 Y CA 0.330 58.390 58.100 -0.066 0.000 1.325 258 Y CB -0.791 37.633 38.460 -0.060 0.000 1.007 258 Y HN 0.500 nan 8.280 nan 0.000 0.542 259 G N -0.959 107.902 108.800 0.102 0.000 2.728 259 G HA2 0.331 4.291 3.960 -0.000 0.000 0.294 259 G HA3 0.331 4.291 3.960 -0.000 0.000 0.294 259 G C 0.114 175.051 174.900 0.062 0.000 1.342 259 G CA -0.324 44.808 45.100 0.053 0.000 0.866 259 G HN 1.092 nan 8.290 nan 0.000 0.534 260 G N -1.478 107.360 108.800 0.063 0.000 2.526 260 G HA2 0.405 4.365 3.960 -0.000 0.000 0.250 260 G HA3 0.405 4.365 3.960 -0.000 0.000 0.250 260 G C -0.291 174.717 174.900 0.178 0.000 1.289 260 G CA 0.256 45.421 45.100 0.109 0.000 0.947 260 G HN 2.294 nan 8.290 nan 0.000 0.517 261 I N -1.180 119.542 120.570 0.253 0.000 3.074 261 I HA 0.863 5.033 4.170 -0.000 0.000 0.310 261 I C -1.570 174.747 176.117 0.333 0.000 1.153 261 I CA -1.495 59.964 61.300 0.264 0.000 0.993 261 I CB 2.154 40.314 38.000 0.266 0.000 1.237 261 I HN 0.933 nan 8.210 nan 0.000 0.443 262 F N 6.653 126.677 119.950 0.124 0.000 2.562 262 F HA 0.648 5.175 4.527 -0.000 0.000 0.319 262 F C -1.640 174.228 175.800 0.113 0.000 1.154 262 F CA -0.592 57.489 58.000 0.135 0.000 0.931 262 F CB 1.700 40.766 39.000 0.109 0.000 1.198 262 F HN 0.247 nan 8.300 nan 0.000 0.444 263 M N 7.055 126.310 119.600 -0.575 0.000 2.253 263 M HA 0.340 4.820 4.480 -0.000 0.000 0.314 263 M C -1.759 174.162 176.300 -0.630 0.000 1.019 263 M CA -0.671 54.327 55.300 -0.503 0.000 0.932 263 M CB 2.105 34.537 32.600 -0.280 0.000 1.606 263 M HN 0.638 nan 8.290 nan 0.000 0.430 264 Y N 4.461 124.477 120.300 -0.473 0.000 2.497 264 Y HA 0.389 4.939 4.550 -0.000 0.000 0.333 264 Y C -2.621 173.173 175.900 -0.177 0.000 1.046 264 Y CA -2.101 55.821 58.100 -0.297 0.000 1.160 264 Y CB 0.724 39.069 38.460 -0.191 0.000 1.123 264 Y HN 0.362 nan 8.280 nan 0.000 0.638 265 P HA 0.309 nan 4.420 nan 0.000 0.277 265 P C -0.094 177.197 177.300 -0.014 0.000 1.271 265 P CA -0.194 62.868 63.100 -0.063 0.000 0.795 265 P CB 1.291 32.906 31.700 -0.142 0.000 1.101 266 A N 1.511 124.343 122.820 0.020 0.000 2.409 266 A HA 0.396 4.716 4.320 -0.000 0.000 0.246 266 A C 0.460 178.074 177.584 0.050 0.000 1.099 266 A CA 0.364 52.426 52.037 0.042 0.000 0.789 266 A CB -0.784 18.243 19.000 0.044 0.000 1.053 266 A HN 0.886 nan 8.150 nan 0.000 0.503 267 N N -1.785 116.951 118.700 0.060 0.000 3.227 267 N HA 0.120 4.860 4.740 -0.000 0.000 0.241 267 N C 0.086 175.640 175.510 0.073 0.000 1.480 267 N CA -0.196 52.905 53.050 0.086 0.000 0.886 267 N CB 0.715 39.258 38.487 0.093 0.000 1.406 267 N HN 0.527 nan 8.380 nan 0.000 0.514 268 K N 0.173 120.621 120.400 0.081 0.000 2.127 268 K HA -0.229 4.090 4.320 -0.000 0.000 0.208 268 K C 0.845 177.486 176.600 0.068 0.000 1.047 268 K CA 2.128 58.455 56.287 0.067 0.000 0.927 268 K CB -0.170 32.368 32.500 0.063 0.000 0.716 268 K HN 0.704 nan 8.250 nan 0.000 0.450 269 K N -0.950 119.502 120.400 0.086 0.000 2.356 269 K HA 0.109 4.429 4.320 -0.000 0.000 0.195 269 K C -0.086 176.556 176.600 0.070 0.000 1.037 269 K CA 0.220 56.559 56.287 0.087 0.000 1.014 269 K CB 0.587 33.165 32.500 0.131 0.000 0.815 269 K HN -0.128 nan 8.250 nan 0.000 0.507 270 S N 2.090 117.826 115.700 0.060 0.000 2.383 270 S HA 0.256 4.726 4.470 -0.000 0.000 0.196 270 S C -2.438 172.192 174.600 0.050 0.000 1.364 270 S CA -0.962 57.271 58.200 0.054 0.000 1.212 270 S CB 1.843 65.082 63.200 0.065 0.000 1.171 270 S HN -0.045 nan 8.310 nan 0.000 0.456 271 P HA -0.044 nan 4.420 nan 0.000 0.221 271 P C 0.274 177.594 177.300 0.033 0.000 1.145 271 P CA 1.016 64.139 63.100 0.038 0.000 0.795 271 P CB 0.144 31.864 31.700 0.033 0.000 0.775 272 K N -0.995 119.423 120.400 0.030 0.000 2.618 272 K HA 0.474 4.794 4.320 -0.000 0.000 0.207 272 K C 0.519 177.133 176.600 0.025 0.000 1.058 272 K CA 0.043 56.343 56.287 0.021 0.000 1.086 272 K CB 0.164 32.670 32.500 0.011 0.000 0.827 272 K HN 0.033 nan 8.250 nan 0.000 0.481 273 G N 1.357 110.188 108.800 0.052 0.000 2.814 273 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.677 273 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.677 273 G C 0.158 175.076 174.900 0.030 0.000 1.429 273 G CA -0.051 45.102 45.100 0.089 0.000 0.868 273 G HN 0.270 nan 8.290 nan 0.000 0.553 274 K N -0.628 119.738 120.400 -0.056 0.000 2.308 274 K HA 0.242 4.562 4.320 -0.000 0.000 0.197 274 K C 1.221 177.681 176.600 -0.234 0.000 1.049 274 K CA -0.068 56.109 56.287 -0.183 0.000 0.991 274 K CB -0.090 32.215 32.500 -0.326 0.000 0.836 274 K HN 0.507 nan 8.250 nan 0.000 0.500 275 L N 3.350 124.395 121.223 -0.297 0.000 2.410 275 L HA 0.180 4.520 4.340 -0.000 0.000 0.273 275 L C 0.033 176.828 176.870 -0.124 0.000 1.152 275 L CA -0.338 54.390 54.840 -0.188 0.000 0.855 275 L CB 0.525 42.495 42.059 -0.149 0.000 1.129 275 L HN 0.075 nan 8.230 nan 0.000 0.463 276 R N 1.475 121.893 120.500 -0.138 0.000 2.438 276 R HA 0.070 4.410 4.340 -0.000 0.000 0.287 276 R C 0.817 176.916 176.300 -0.335 0.000 1.077 276 R CA -0.444 55.498 56.100 -0.262 0.000 1.034 276 R CB 0.706 30.753 30.300 -0.421 0.000 0.993 276 R HN 0.470 nan 8.270 nan 0.000 0.459 277 L N 3.770 124.827 121.223 -0.277 0.000 1.973 277 L HA -0.116 4.223 4.340 -0.000 0.000 0.208 277 L C 1.548 178.296 176.870 -0.203 0.000 1.073 277 L CA 1.740 56.469 54.840 -0.185 0.000 0.746 277 L CB -0.556 41.440 42.059 -0.106 0.000 0.891 277 L HN 0.710 nan 8.230 nan 0.000 0.433 278 L N -0.972 120.097 121.223 -0.257 0.000 2.043 278 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 278 L C 2.131 178.961 176.870 -0.066 0.000 1.075 278 L CA 1.940 56.718 54.840 -0.103 0.000 0.752 278 L CB -0.796 41.255 42.059 -0.013 0.000 0.891 278 L HN 0.551 nan 8.230 nan 0.000 0.432 279 Y N -3.263 117.057 120.300 0.033 0.000 2.481 279 Y HA 0.346 4.896 4.550 -0.000 0.000 0.247 279 Y C 1.517 177.420 175.900 0.004 0.000 1.151 279 Y CA -0.531 57.578 58.100 0.016 0.000 1.238 279 Y CB -0.197 38.268 38.460 0.008 0.000 1.179 279 Y HN 0.071 nan 8.280 nan 0.000 0.524 280 E N -0.818 119.375 120.200 -0.011 0.000 2.940 280 E HA 0.084 4.434 4.350 -0.000 0.000 0.203 280 E C 1.414 177.999 176.600 -0.025 0.000 0.995 280 E CA 0.595 57.002 56.400 0.011 0.000 1.396 280 E CB -0.317 29.391 29.700 0.013 0.000 1.310 280 E HN 0.291 nan 8.360 nan 0.000 0.613 281 C N 1.540 120.809 119.300 -0.052 0.000 2.473 281 C HA -0.058 4.402 4.460 -0.000 0.000 0.279 281 C C 2.414 177.409 174.990 0.009 0.000 1.250 281 C CA 1.303 60.311 59.018 -0.017 0.000 1.713 281 C CB -1.149 26.574 27.740 -0.029 0.000 2.066 281 C HN 0.452 nan 8.230 nan 0.000 0.474 282 N N 0.869 119.576 118.700 0.012 0.000 2.069 282 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 282 N C -1.070 174.481 175.510 0.068 0.000 1.031 282 N CA 1.480 54.564 53.050 0.057 0.000 0.852 282 N CB -0.892 37.649 38.487 0.089 0.000 1.018 282 N HN 0.444 nan 8.380 nan 0.000 0.423 283 P HA -0.152 nan 4.420 nan 0.000 0.214 283 P C 1.241 178.576 177.300 0.058 0.000 1.163 283 P CA 1.256 64.348 63.100 -0.013 0.000 0.883 283 P CB 0.092 31.743 31.700 -0.080 0.000 0.788 284 M N -1.180 118.436 119.600 0.027 0.000 2.149 284 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 284 M C 2.101 178.437 176.300 0.060 0.000 1.064 284 M CA 1.876 57.188 55.300 0.019 0.000 1.102 284 M CB -2.076 30.483 32.600 -0.068 0.000 1.369 284 M HN -0.109 nan 8.290 nan 0.000 0.408 285 A N -0.718 122.143 122.820 0.069 0.000 1.877 285 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 285 A C 2.191 179.826 177.584 0.085 0.000 1.186 285 A CA 1.536 53.614 52.037 0.069 0.000 0.620 285 A CB -1.233 17.807 19.000 0.067 0.000 0.822 285 A HN 0.478 nan 8.150 nan 0.000 0.443 286 Y N 0.486 120.791 120.300 0.008 0.000 2.128 286 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 286 Y C 2.459 178.366 175.900 0.012 0.000 1.154 286 Y CA 1.984 60.090 58.100 0.010 0.000 1.149 286 Y CB -0.430 38.029 38.460 -0.002 0.000 0.976 286 Y HN 0.067 nan 8.280 nan 0.000 0.505 287 V N 0.054 120.118 119.914 0.250 0.000 2.255 287 V HA -0.383 3.737 4.120 -0.000 0.000 0.247 287 V C 2.472 178.606 176.094 0.067 0.000 1.051 287 V CA 2.111 64.513 62.300 0.171 0.000 1.018 287 V CB -0.642 31.300 31.823 0.198 0.000 0.641 287 V HN 0.436 nan 8.190 nan 0.000 0.445 288 M N -0.627 119.005 119.600 0.055 0.000 2.065 288 M HA -0.220 4.260 4.480 -0.000 0.000 0.259 288 M C 2.202 178.494 176.300 -0.014 0.000 1.069 288 M CA 1.849 57.163 55.300 0.023 0.000 1.110 288 M CB -1.245 31.372 32.600 0.028 0.000 1.328 288 M HN 0.420 nan 8.290 nan 0.000 0.405 289 E N -0.446 119.724 120.200 -0.050 0.000 2.110 289 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 289 E C 1.906 178.437 176.600 -0.116 0.000 0.988 289 E CA 0.853 57.200 56.400 -0.088 0.000 0.804 289 E CB 0.135 29.760 29.700 -0.124 0.000 0.745 289 E HN 0.281 nan 8.360 nan 0.000 0.458 290 K N -0.333 119.970 120.400 -0.161 0.000 2.365 290 K HA -0.003 4.317 4.320 -0.000 0.000 0.199 290 K C 1.635 178.208 176.600 -0.045 0.000 1.045 290 K CA 0.661 56.869 56.287 -0.132 0.000 0.962 290 K CB 0.287 32.694 32.500 -0.155 0.000 0.759 290 K HN 0.059 nan 8.250 nan 0.000 0.469 291 A N -0.076 122.729 122.820 -0.024 0.000 2.081 291 A HA 0.227 4.547 4.320 -0.000 0.000 0.214 291 A C 1.387 178.967 177.584 -0.007 0.000 1.158 291 A CA 1.248 53.282 52.037 -0.005 0.000 0.724 291 A CB 0.178 19.184 19.000 0.009 0.000 0.826 291 A HN 0.330 nan 8.150 nan 0.000 0.463 292 G N -2.736 106.056 108.800 -0.014 0.000 2.173 292 G HA2 0.195 4.155 3.960 -0.000 0.000 0.142 292 G HA3 0.195 4.155 3.960 -0.000 0.000 0.142 292 G C 0.512 175.412 174.900 -0.001 0.000 1.019 292 G CA 0.071 45.167 45.100 -0.008 0.000 0.699 292 G HN 1.232 nan 8.290 nan 0.000 0.495 293 G N -0.881 107.919 108.800 0.000 0.000 3.107 293 G HA2 0.846 4.806 3.960 -0.000 0.000 0.232 293 G HA3 0.846 4.806 3.960 -0.000 0.000 0.232 293 G C -0.430 174.471 174.900 0.002 0.000 1.339 293 G CA -0.991 44.115 45.100 0.011 0.000 1.033 293 G HN 0.607 nan 8.290 nan 0.000 0.567 294 L N -0.969 120.260 121.223 0.010 0.000 2.309 294 L HA 0.771 5.111 4.340 -0.000 0.000 0.261 294 L C -0.243 176.633 176.870 0.009 0.000 1.021 294 L CA -1.192 53.648 54.840 0.001 0.000 0.823 294 L CB 2.518 44.575 42.059 -0.004 0.000 1.366 294 L HN 0.624 nan 8.230 nan 0.000 0.423 295 A N 0.652 123.472 122.820 0.001 0.000 2.855 295 A HA 0.560 4.880 4.320 -0.000 0.000 0.313 295 A C -0.516 177.060 177.584 -0.012 0.000 1.173 295 A CA -0.312 51.732 52.037 0.011 0.000 0.753 295 A CB 1.177 20.191 19.000 0.023 0.000 1.200 295 A HN 0.591 nan 8.150 nan 0.000 0.442 296 T N -0.123 114.409 114.554 -0.036 0.000 2.897 296 T HA 0.574 4.924 4.350 -0.000 0.000 0.278 296 T C 1.457 176.100 174.700 -0.094 0.000 0.981 296 T CA 0.635 62.689 62.100 -0.077 0.000 0.973 296 T CB 1.160 69.960 68.868 -0.114 0.000 1.092 296 T HN 1.015 nan 8.240 nan 0.000 0.543 297 T N -1.996 112.476 114.554 -0.137 0.000 2.975 297 T HA 0.487 4.837 4.350 -0.000 0.000 0.257 297 T C 1.311 175.847 174.700 -0.274 0.000 1.003 297 T CA 0.887 62.902 62.100 -0.143 0.000 0.932 297 T CB 0.345 69.153 68.868 -0.099 0.000 1.087 297 T HN 1.065 nan 8.240 nan 0.000 0.512 298 G N 2.133 110.680 108.800 -0.421 0.000 3.709 298 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.196 298 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.196 298 G C 0.825 175.336 174.900 -0.649 0.000 1.177 298 G CA 0.333 44.887 45.100 -0.911 0.000 0.906 298 G HN 0.602 nan 8.290 nan 0.000 0.416 299 K N 0.909 121.110 120.400 -0.332 0.000 2.511 299 K HA 0.398 4.718 4.320 -0.000 0.000 0.206 299 K C 0.654 177.185 176.600 -0.115 0.000 1.333 299 K CA 0.913 57.091 56.287 -0.182 0.000 0.957 299 K CB 0.160 32.595 32.500 -0.109 0.000 1.172 299 K HN 0.664 nan 8.250 nan 0.000 0.547 300 E N 0.577 120.712 120.200 -0.108 0.000 2.359 300 E HA 0.725 5.075 4.350 -0.000 0.000 0.266 300 E C -1.085 175.474 176.600 -0.068 0.000 0.920 300 E CA -1.526 54.832 56.400 -0.070 0.000 0.788 300 E CB 1.852 31.521 29.700 -0.050 0.000 1.279 300 E HN 0.056 nan 8.360 nan 0.000 0.438 301 A N 1.728 124.521 122.820 -0.045 0.000 2.331 301 A HA 0.327 4.646 4.320 -0.000 0.000 0.283 301 A C 1.112 178.684 177.584 -0.019 0.000 1.142 301 A CA -0.695 51.322 52.037 -0.034 0.000 0.812 301 A CB 0.773 19.758 19.000 -0.024 0.000 1.074 301 A HN 0.546 nan 8.150 nan 0.000 0.497 302 V N 3.285 123.191 119.914 -0.013 0.000 2.250 302 V HA -0.321 3.799 4.120 -0.000 0.000 0.253 302 V C 2.376 178.482 176.094 0.020 0.000 1.065 302 V CA 2.490 64.792 62.300 0.002 0.000 1.039 302 V CB -1.121 30.711 31.823 0.014 0.000 0.647 302 V HN 0.853 nan 8.190 nan 0.000 0.446 303 L N -0.128 121.114 121.223 0.032 0.000 2.265 303 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 303 L C 2.048 178.945 176.870 0.045 0.000 1.117 303 L CA 1.240 56.115 54.840 0.058 0.000 0.782 303 L CB -0.625 41.475 42.059 0.069 0.000 0.914 303 L HN 0.405 nan 8.230 nan 0.000 0.441 304 D N -0.151 120.262 120.400 0.021 0.000 2.305 304 D HA 0.119 4.758 4.640 -0.000 0.000 0.206 304 D C 0.996 177.299 176.300 0.005 0.000 0.974 304 D CA 0.206 54.214 54.000 0.012 0.000 0.871 304 D CB 0.142 40.944 40.800 0.002 0.000 0.947 304 D HN 0.176 nan 8.370 nan 0.000 0.516 305 I N 1.383 121.954 120.570 0.001 0.000 2.919 305 I HA -0.138 4.032 4.170 -0.000 0.000 0.303 305 I C 0.228 176.340 176.117 -0.008 0.000 1.221 305 I CA 0.227 61.522 61.300 -0.007 0.000 1.444 305 I CB 0.427 38.421 38.000 -0.010 0.000 1.331 305 I HN -0.303 nan 8.210 nan 0.000 0.572 306 V N 7.979 127.884 119.914 -0.015 0.000 2.370 306 V HA 0.266 4.385 4.120 -0.000 0.000 0.279 306 V C -2.075 174.003 176.094 -0.027 0.000 1.029 306 V CA -1.571 60.715 62.300 -0.023 0.000 0.870 306 V CB 1.130 32.940 31.823 -0.022 0.000 0.984 306 V HN 0.606 nan 8.190 nan 0.000 0.451 307 P HA 0.225 nan 4.420 nan 0.000 0.282 307 P C 0.878 178.156 177.300 -0.037 0.000 1.262 307 P CA -0.173 62.905 63.100 -0.038 0.000 0.773 307 P CB 0.903 32.575 31.700 -0.047 0.000 0.879 308 T N -1.180 113.356 114.554 -0.029 0.000 3.044 308 T HA 0.075 4.425 4.350 -0.000 0.000 0.255 308 T C 0.281 174.966 174.700 -0.025 0.000 1.073 308 T CA 0.449 62.535 62.100 -0.024 0.000 1.125 308 T CB -0.153 68.706 68.868 -0.015 0.000 0.908 308 T HN 0.386 nan 8.240 nan 0.000 0.480 309 D N -0.108 120.275 120.400 -0.028 0.000 2.857 309 D HA 0.367 5.006 4.640 -0.000 0.000 0.227 309 D C 1.130 177.395 176.300 -0.058 0.000 1.192 309 D CA -0.788 53.193 54.000 -0.032 0.000 0.857 309 D CB 1.390 42.189 40.800 -0.003 0.000 1.645 309 D HN 0.180 nan 8.370 nan 0.000 0.482 310 I N 0.366 120.871 120.570 -0.109 0.000 2.335 310 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 310 I C 0.602 176.599 176.117 -0.200 0.000 1.129 310 I CA 1.071 62.264 61.300 -0.178 0.000 1.402 310 I CB -0.217 37.613 38.000 -0.284 0.000 1.069 310 I HN 0.332 nan 8.210 nan 0.000 0.424 311 H N 1.900 120.991 119.070 0.035 0.000 2.550 311 H HA 0.348 4.904 4.556 -0.000 0.000 0.304 311 H C 0.136 175.448 175.328 -0.026 0.000 1.086 311 H CA -0.300 55.772 56.048 0.039 0.000 1.089 311 H CB -0.293 29.521 29.762 0.085 0.000 1.528 311 H HN 0.564 nan 8.280 nan 0.000 0.539 312 Q N 1.280 121.089 119.800 0.015 0.000 2.421 312 Q HA 0.184 4.524 4.340 -0.000 0.000 0.255 312 Q C -0.103 175.869 176.000 -0.047 0.000 1.013 312 Q CA -0.152 55.645 55.803 -0.011 0.000 0.895 312 Q CB 0.944 29.663 28.738 -0.032 0.000 1.271 312 Q HN 0.369 nan 8.270 nan 0.000 0.460 313 R N 0.522 121.003 120.500 -0.032 0.000 2.856 313 R HA 0.879 5.219 4.340 -0.000 0.000 0.258 313 R C -1.348 174.929 176.300 -0.039 0.000 1.066 313 R CA -0.775 55.297 56.100 -0.046 0.000 1.045 313 R CB 1.910 32.195 30.300 -0.025 0.000 1.178 313 R HN 0.669 nan 8.270 nan 0.000 0.499 314 A N 1.288 124.085 122.820 -0.038 0.000 2.594 314 A HA 0.499 4.819 4.320 -0.000 0.000 0.296 314 A C -2.832 174.750 177.584 -0.003 0.000 1.056 314 A CA -1.356 50.668 52.037 -0.022 0.000 0.693 314 A CB 1.878 20.860 19.000 -0.029 0.000 1.278 314 A HN 0.472 nan 8.150 nan 0.000 0.408 315 P HA 0.639 nan 4.420 nan 0.000 0.281 315 P C -0.689 176.619 177.300 0.014 0.000 1.249 315 P CA -0.195 62.923 63.100 0.030 0.000 0.810 315 P CB 1.668 33.372 31.700 0.006 0.000 1.008 316 I N 1.208 121.801 120.570 0.038 0.000 2.827 316 I HA 0.507 4.677 4.170 -0.000 0.000 0.298 316 I C -1.593 174.534 176.117 0.018 0.000 1.235 316 I CA -1.445 59.878 61.300 0.039 0.000 1.021 316 I CB 1.942 40.005 38.000 0.105 0.000 1.259 316 I HN 0.192 nan 8.210 nan 0.000 0.427 317 I N 7.897 128.472 120.570 0.009 0.000 2.529 317 I HA 0.377 4.547 4.170 -0.000 0.000 0.284 317 I C -1.459 174.687 176.117 0.048 0.000 1.088 317 I CA -0.538 60.759 61.300 -0.006 0.000 1.062 317 I CB 1.782 39.727 38.000 -0.092 0.000 1.218 317 I HN 0.387 nan 8.210 nan 0.000 0.442 318 L N 4.230 125.534 121.223 0.135 0.000 2.424 318 L HA 1.164 5.504 4.340 -0.000 0.000 0.258 318 L C -0.119 176.838 176.870 0.144 0.000 0.995 318 L CA -0.268 54.646 54.840 0.123 0.000 0.821 318 L CB 1.804 43.944 42.059 0.135 0.000 1.383 318 L HN 0.678 nan 8.230 nan 0.000 0.410 319 G N -0.360 108.499 108.800 0.097 0.000 2.398 319 G HA2 0.287 4.247 3.960 -0.000 0.000 0.251 319 G HA3 0.287 4.247 3.960 -0.000 0.000 0.251 319 G C -1.213 173.732 174.900 0.076 0.000 1.277 319 G CA -0.296 44.866 45.100 0.103 0.000 0.927 319 G HN 0.809 nan 8.290 nan 0.000 0.477 320 S N 2.402 118.155 115.700 0.088 0.000 2.576 320 S HA 0.343 4.813 4.470 -0.000 0.000 0.272 320 S C -0.943 173.698 174.600 0.068 0.000 1.352 320 S CA 0.136 58.380 58.200 0.073 0.000 1.021 320 S CB 1.624 64.877 63.200 0.088 0.000 0.887 320 S HN 0.559 nan 8.310 nan 0.000 0.542 321 P HA -0.062 nan 4.420 nan 0.000 0.215 321 P C 0.859 178.190 177.300 0.053 0.000 1.157 321 P CA 1.012 64.137 63.100 0.041 0.000 0.856 321 P CB 0.130 31.847 31.700 0.029 0.000 0.786 322 E N -0.240 119.999 120.200 0.066 0.000 2.204 322 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 322 E C 1.700 178.364 176.600 0.107 0.000 0.990 322 E CA 0.832 57.279 56.400 0.078 0.000 0.821 322 E CB -0.276 29.473 29.700 0.082 0.000 0.750 322 E HN 0.308 nan 8.360 nan 0.000 0.477 323 D N 0.002 120.481 120.400 0.133 0.000 2.137 323 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 323 D C 1.959 178.317 176.300 0.098 0.000 0.970 323 D CA 0.649 54.761 54.000 0.186 0.000 0.837 323 D CB 0.284 41.240 40.800 0.259 0.000 0.981 323 D HN 0.016 nan 8.370 nan 0.000 0.475 324 V N 1.425 121.370 119.914 0.051 0.000 2.809 324 V HA -0.136 3.984 4.120 -0.000 0.000 0.256 324 V C 2.356 178.437 176.094 -0.022 0.000 1.080 324 V CA 1.832 64.123 62.300 -0.014 0.000 1.102 324 V CB -0.429 31.393 31.823 -0.002 0.000 0.705 324 V HN 0.291 nan 8.190 nan 0.000 0.475 325 T N -2.294 112.268 114.554 0.015 0.000 3.054 325 T HA -0.051 4.299 4.350 -0.000 0.000 0.259 325 T C 1.617 176.337 174.700 0.034 0.000 1.092 325 T CA 0.906 63.017 62.100 0.017 0.000 1.121 325 T CB 0.140 69.023 68.868 0.024 0.000 0.912 325 T HN 0.579 nan 8.240 nan 0.000 0.489 326 E N 0.930 121.163 120.200 0.056 0.000 2.028 326 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 326 E C 2.085 178.726 176.600 0.069 0.000 0.984 326 E CA 0.707 57.164 56.400 0.095 0.000 0.800 326 E CB -0.188 29.619 29.700 0.178 0.000 0.758 326 E HN 0.354 nan 8.360 nan 0.000 0.448 327 L N 1.119 122.300 121.223 -0.071 0.000 2.127 327 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 327 L C 2.109 179.018 176.870 0.065 0.000 1.089 327 L CA 1.385 56.114 54.840 -0.185 0.000 0.757 327 L CB -0.292 41.424 42.059 -0.572 0.000 0.899 327 L HN 0.239 nan 8.230 nan 0.000 0.434 328 L N -0.763 120.479 121.223 0.032 0.000 2.017 328 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 328 L C 2.566 179.502 176.870 0.109 0.000 1.073 328 L CA 1.600 56.473 54.840 0.055 0.000 0.745 328 L CB -0.557 41.494 42.059 -0.013 0.000 0.894 328 L HN 0.336 nan 8.230 nan 0.000 0.432 329 E N 0.223 120.470 120.200 0.078 0.000 2.049 329 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 329 E C 2.230 178.893 176.600 0.104 0.000 1.007 329 E CA 1.601 58.047 56.400 0.077 0.000 0.809 329 E CB -0.186 29.552 29.700 0.063 0.000 0.749 329 E HN 0.489 nan 8.360 nan 0.000 0.450 330 I N 0.013 120.649 120.570 0.110 0.000 2.264 330 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 330 I C 2.080 178.269 176.117 0.121 0.000 1.111 330 I CA 1.203 62.568 61.300 0.109 0.000 1.382 330 I CB -0.331 37.710 38.000 0.068 0.000 1.060 330 I HN 0.146 nan 8.210 nan 0.000 0.418 331 Y N 1.216 121.527 120.300 0.017 0.000 2.439 331 Y HA -0.155 4.395 4.550 -0.000 0.000 0.292 331 Y C 2.697 178.622 175.900 0.042 0.000 1.130 331 Y CA 1.198 59.303 58.100 0.008 0.000 1.254 331 Y CB -0.075 38.359 38.460 -0.043 0.000 1.000 331 Y HN 0.218 nan 8.280 nan 0.000 0.554 332 Q N -0.272 119.643 119.800 0.193 0.000 2.163 332 Q HA -0.153 4.187 4.340 -0.000 0.000 0.198 332 Q C 2.121 178.172 176.000 0.086 0.000 0.954 332 Q CA 0.863 56.735 55.803 0.115 0.000 0.851 332 Q CB -0.116 28.666 28.738 0.073 0.000 0.928 332 Q HN 0.388 nan 8.270 nan 0.000 0.459 333 K N 0.496 120.946 120.400 0.084 0.000 2.209 333 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 333 K C 0.677 177.238 176.600 -0.064 0.000 1.048 333 K CA 0.996 57.291 56.287 0.014 0.000 0.940 333 K CB 0.120 32.640 32.500 0.033 0.000 0.729 333 K HN 0.248 nan 8.250 nan 0.000 0.451 334 H N 0.340 119.407 119.070 -0.005 0.000 2.539 334 H HA 0.228 4.784 4.556 -0.000 0.000 0.293 334 H C -0.427 174.907 175.328 0.010 0.000 1.156 334 H CA -0.187 55.850 56.048 -0.018 0.000 1.012 334 H CB 0.224 29.946 29.762 -0.067 0.000 1.600 334 H HN 0.227 nan 8.280 nan 0.000 0.538 335 A N 1.317 124.184 122.820 0.078 0.000 2.616 335 A HA 0.228 4.548 4.320 -0.000 0.000 0.234 335 A C 0.576 178.199 177.584 0.066 0.000 1.024 335 A CA 0.584 52.661 52.037 0.067 0.000 0.758 335 A CB 0.013 19.032 19.000 0.032 0.000 0.939 335 A HN 0.558 nan 8.150 nan 0.000 0.510 336 A N 2.826 125.688 122.820 0.068 0.000 2.324 336 A HA 0.740 5.060 4.320 -0.000 0.000 0.330 336 A C 0.111 177.718 177.584 0.038 0.000 1.165 336 A CA -0.551 51.520 52.037 0.057 0.000 0.813 336 A CB 0.917 19.958 19.000 0.068 0.000 1.197 336 A HN 0.831 nan 8.150 nan 0.000 0.484 337 K N 0.000 120.418 120.400 0.030 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.300 56.287 0.021 0.000 0.838 337 K CB 0.000 32.509 32.500 0.015 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543