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 3bmq_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVQXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QKGXXXXXXS DATA SEQUENCE SNLSIVNLCD AMVDQPXMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.537 176.600 -0.105 0.000 1.382 2 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 2 E CB 0.000 29.676 29.700 -0.041 0.000 0.812 3 A N 4.448 127.189 122.820 -0.131 0.000 2.440 3 A HA 0.521 4.738 4.320 -0.171 0.000 0.251 3 A C -2.202 175.240 177.584 -0.236 0.000 1.089 3 A CA -0.868 51.044 52.037 -0.209 0.000 0.779 3 A CB 0.069 18.936 19.000 -0.221 0.000 1.022 3 A HN 0.358 nan 8.150 nan 0.000 0.492 4 P HA 0.443 nan 4.420 nan 0.000 0.274 4 P C -0.571 176.622 177.300 -0.178 0.000 1.256 4 P CA -0.074 62.854 63.100 -0.286 0.000 0.795 4 P CB 1.099 32.504 31.700 -0.491 0.000 1.038 5 A N 0.010 122.842 122.820 0.019 0.000 2.414 5 A HA 0.751 4.968 4.320 -0.171 0.000 0.306 5 A C -1.106 176.590 177.584 0.187 0.000 1.054 5 A CA -0.622 51.435 52.037 0.033 0.000 0.724 5 A CB 1.535 20.505 19.000 -0.051 0.000 1.267 5 A HN 0.608 nan 8.150 nan 0.000 0.418 6 A N 1.060 123.962 122.820 0.137 0.000 2.414 6 A HA 0.710 4.927 4.320 -0.171 0.000 0.306 6 A C -1.009 176.628 177.584 0.089 0.000 1.054 6 A CA -0.468 51.604 52.037 0.057 0.000 0.724 6 A CB 1.413 20.315 19.000 -0.162 0.000 1.267 6 A HN 1.218 nan 8.150 nan 0.000 0.418 7 V N 2.107 122.071 119.914 0.083 0.000 2.427 7 V HA 0.504 4.521 4.120 -0.171 0.000 0.286 7 V C -0.412 175.705 176.094 0.037 0.000 1.034 7 V CA -0.343 62.013 62.300 0.093 0.000 0.893 7 V CB 1.451 33.339 31.823 0.107 0.000 0.982 7 V HN 0.643 nan 8.190 nan 0.000 0.452 8 V N 3.992 123.946 119.914 0.066 0.000 2.483 8 V HA 0.422 4.439 4.120 -0.171 0.000 0.297 8 V C 0.306 176.466 176.094 0.109 0.000 1.027 8 V CA -0.623 61.705 62.300 0.047 0.000 0.855 8 V CB 2.072 33.916 31.823 0.035 0.000 0.995 8 V HN 1.000 nan 8.190 nan 0.000 0.424 9 T N 0.707 115.305 114.554 0.073 0.000 2.910 9 T HA 0.532 4.779 4.350 -0.171 0.000 0.293 9 T C 1.016 175.866 174.700 0.249 0.000 1.015 9 T CA 0.374 62.563 62.100 0.148 0.000 1.094 9 T CB 1.325 70.133 68.868 -0.100 0.000 0.968 9 T HN 2.014 nan 8.240 nan 0.000 0.521 10 G N 1.229 110.319 108.800 0.484 0.000 2.338 10 G HA2 -0.013 3.844 3.960 -0.171 0.000 0.296 10 G HA3 -0.013 3.844 3.960 -0.171 0.000 0.296 10 G C 0.615 175.610 174.900 0.159 0.000 1.040 10 G CA -0.014 45.245 45.100 0.265 0.000 1.004 10 G HN 1.567 nan 8.290 nan 0.000 0.509 11 A N -0.898 122.015 122.820 0.154 0.000 2.345 11 A HA 0.733 4.950 4.320 -0.171 0.000 0.225 11 A C 2.281 179.900 177.584 0.058 0.000 1.243 11 A CA 1.211 53.304 52.037 0.095 0.000 0.875 11 A CB -0.075 18.983 19.000 0.098 0.000 0.929 11 A HN 1.733 nan 8.150 nan 0.000 0.502 12 A N -0.048 122.807 122.820 0.057 0.000 1.969 12 A HA 0.148 4.365 4.320 -0.171 0.000 0.218 12 A C 1.075 178.654 177.584 -0.008 0.000 1.169 12 A CA 1.239 53.277 52.037 0.002 0.000 0.635 12 A CB 0.037 19.025 19.000 -0.021 0.000 0.810 12 A HN 0.450 nan 8.150 nan 0.000 0.445 13 K N -3.254 117.152 120.400 0.010 0.000 2.469 13 K HA 0.597 4.814 4.320 -0.171 0.000 0.268 13 K C 0.111 176.714 176.600 0.004 0.000 1.027 13 K CA -0.938 55.349 56.287 0.001 0.000 0.893 13 K CB 1.770 34.272 32.500 0.004 0.000 1.460 13 K HN 0.256 nan 8.250 nan 0.000 0.449 14 R N -0.408 120.088 120.500 -0.006 0.000 3.815 14 R HA -0.314 3.923 4.340 -0.171 0.000 0.470 14 R C 1.369 177.662 176.300 -0.012 0.000 0.241 14 R CA 1.547 57.639 56.100 -0.013 0.000 1.481 14 R CB -1.532 28.758 30.300 -0.016 0.000 0.988 14 R HN 0.604 nan 8.270 nan 0.000 0.570 15 I N 0.474 121.033 120.570 -0.018 0.000 2.226 15 I HA -0.189 3.878 4.170 -0.171 0.000 0.245 15 I C 2.516 178.630 176.117 -0.006 0.000 1.100 15 I CA 1.858 63.146 61.300 -0.019 0.000 1.374 15 I CB -0.616 37.365 38.000 -0.032 0.000 1.057 15 I HN 0.763 nan 8.210 nan 0.000 0.413 16 G N 0.708 109.513 108.800 0.008 0.000 2.440 16 G HA2 -0.306 3.551 3.960 -0.171 0.000 0.218 16 G HA3 -0.306 3.551 3.960 -0.171 0.000 0.218 16 G C 1.752 176.664 174.900 0.020 0.000 1.154 16 G CA 0.945 46.059 45.100 0.023 0.000 0.767 16 G HN 0.321 nan 8.290 nan 0.000 0.552 17 R N 0.615 121.124 120.500 0.014 0.000 2.073 17 R HA 0.080 4.317 4.340 -0.171 0.000 0.234 17 R C 2.826 179.127 176.300 0.002 0.000 1.134 17 R CA 1.579 57.683 56.100 0.007 0.000 0.952 17 R CB -0.501 29.797 30.300 -0.003 0.000 0.850 17 R HN 0.246 nan 8.270 nan 0.000 0.433 18 A N 1.306 124.125 122.820 -0.001 0.000 1.908 18 A HA -0.166 4.051 4.320 -0.171 0.000 0.218 18 A C 2.196 179.781 177.584 0.001 0.000 1.181 18 A CA 1.703 53.739 52.037 -0.001 0.000 0.627 18 A CB -0.591 18.405 19.000 -0.007 0.000 0.818 18 A HN 0.411 nan 8.150 nan 0.000 0.445 19 I N -0.305 120.262 120.570 -0.005 0.000 2.179 19 I HA -0.304 3.763 4.170 -0.171 0.000 0.242 19 I C 3.018 179.127 176.117 -0.013 0.000 1.088 19 I CA 1.113 62.404 61.300 -0.015 0.000 1.357 19 I CB -0.452 37.533 38.000 -0.025 0.000 1.051 19 I HN 0.367 nan 8.210 nan 0.000 0.409 20 A N 0.515 123.336 122.820 0.003 0.000 1.892 20 A HA -0.193 4.024 4.320 -0.171 0.000 0.218 20 A C 2.451 180.064 177.584 0.047 0.000 1.188 20 A CA 2.161 54.211 52.037 0.020 0.000 0.631 20 A CB -1.113 17.904 19.000 0.029 0.000 0.822 20 A HN 0.254 nan 8.150 nan 0.000 0.447 21 V N -0.025 119.909 119.914 0.033 0.000 2.295 21 V HA -0.278 3.740 4.120 -0.171 0.000 0.246 21 V C 2.558 178.703 176.094 0.085 0.000 1.049 21 V CA 2.473 64.803 62.300 0.051 0.000 1.024 21 V CB -0.631 31.204 31.823 0.020 0.000 0.648 21 V HN 0.663 nan 8.190 nan 0.000 0.447 22 K N -0.434 119.997 120.400 0.050 0.000 2.097 22 K HA -0.100 4.117 4.320 -0.171 0.000 0.205 22 K C 2.125 178.761 176.600 0.060 0.000 1.050 22 K CA 1.217 57.533 56.287 0.049 0.000 0.938 22 K CB -0.152 32.364 32.500 0.026 0.000 0.718 22 K HN 0.371 nan 8.250 nan 0.000 0.442 23 L N -0.003 121.238 121.223 0.031 0.000 2.046 23 L HA -0.217 4.020 4.340 -0.171 0.000 0.208 23 L C 2.723 179.692 176.870 0.164 0.000 1.077 23 L CA 1.245 56.093 54.840 0.012 0.000 0.747 23 L CB -0.604 41.351 42.059 -0.174 0.000 0.896 23 L HN 0.417 nan 8.230 nan 0.000 0.432 24 H N 0.417 119.521 119.070 0.056 0.000 2.353 24 H HA -0.178 4.274 4.556 -0.173 0.000 0.300 24 H C 2.125 177.482 175.328 0.049 0.000 1.090 24 H CA 1.823 57.903 56.048 0.054 0.000 1.327 24 H CB 0.246 30.024 29.762 0.025 0.000 1.383 24 H HN 0.453 nan 8.280 nan 0.000 0.508 25 Q N -0.533 119.339 119.800 0.118 0.000 2.170 25 Q HA -0.078 4.159 4.340 -0.171 0.000 0.203 25 Q C 1.943 177.952 176.000 0.015 0.000 0.976 25 Q CA 1.725 57.564 55.803 0.060 0.000 0.858 25 Q CB 0.162 28.945 28.738 0.076 0.000 0.907 25 Q HN 0.378 nan 8.270 nan 0.000 0.433 26 T N -1.165 113.422 114.554 0.054 0.000 3.085 26 T HA 0.085 4.333 4.350 -0.171 0.000 0.263 26 T C 1.099 175.798 174.700 -0.003 0.000 1.127 26 T CA 0.884 63.024 62.100 0.068 0.000 1.103 26 T CB 0.249 69.218 68.868 0.168 0.000 0.921 26 T HN 0.596 nan 8.240 nan 0.000 0.510 27 G N 0.169 108.927 108.800 -0.071 0.000 2.175 27 G HA2 -0.189 3.668 3.960 -0.171 0.000 0.182 27 G HA3 -0.189 3.668 3.960 -0.171 0.000 0.182 27 G C -0.119 174.620 174.900 -0.267 0.000 1.003 27 G CA -0.755 44.226 45.100 -0.199 0.000 0.666 27 G HN 0.476 nan 8.290 nan 0.000 0.506 28 Y N 1.264 121.450 120.300 -0.191 0.000 2.397 28 Y HA 0.553 5.001 4.550 -0.171 0.000 0.335 28 Y C 1.528 177.274 175.900 -0.256 0.000 1.213 28 Y CA -0.097 57.890 58.100 -0.188 0.000 1.391 28 Y CB 0.530 38.923 38.460 -0.111 0.000 1.293 28 Y HN 0.118 nan 8.280 nan 0.000 0.557 29 R N 1.709 122.079 120.500 -0.217 0.000 2.441 29 R HA 0.546 4.783 4.340 -0.171 0.000 0.284 29 R C -1.084 175.023 176.300 -0.321 0.000 1.070 29 R CA -0.780 55.017 56.100 -0.505 0.000 1.047 29 R CB 0.863 30.346 30.300 -1.363 0.000 1.016 29 R HN 0.517 nan 8.270 nan 0.000 0.477 30 V N -0.550 119.303 119.914 -0.101 0.000 2.638 30 V HA 0.467 4.484 4.120 -0.171 0.000 0.306 30 V C -0.299 176.002 176.094 0.345 0.000 1.052 30 V CA -1.025 61.358 62.300 0.139 0.000 0.885 30 V CB 1.987 33.891 31.823 0.135 0.000 0.999 30 V HN 0.393 nan 8.190 nan 0.000 0.424 31 V N 6.101 126.214 119.914 0.331 0.000 2.385 31 V HA 0.363 4.380 4.120 -0.171 0.000 0.269 31 V C 0.215 176.430 176.094 0.201 0.000 1.043 31 V CA -0.311 62.154 62.300 0.275 0.000 0.906 31 V CB 1.126 33.089 31.823 0.233 0.000 0.995 31 V HN 0.734 nan 8.190 nan 0.000 0.467 32 I N 5.820 126.503 120.570 0.188 0.000 2.256 32 I HA 0.191 4.258 4.170 -0.171 0.000 0.294 32 I C 0.556 176.807 176.117 0.224 0.000 1.127 32 I CA 0.036 61.438 61.300 0.170 0.000 1.247 32 I CB -0.270 37.802 38.000 0.121 0.000 1.460 32 I HN 0.673 nan 8.210 nan 0.000 0.511 33 H N 8.219 127.377 119.070 0.146 0.000 2.629 33 H HA 0.279 4.731 4.556 -0.172 0.000 0.357 33 H C -1.399 174.056 175.328 0.211 0.000 1.121 33 H CA 0.163 56.287 56.048 0.128 0.000 1.406 33 H CB 1.149 30.945 29.762 0.057 0.000 1.456 33 H HN 0.509 nan 8.280 nan 0.000 0.579 34 Y N 1.919 121.650 120.300 -0.949 0.000 2.655 34 Y HA 0.271 4.717 4.550 -0.173 0.000 0.336 34 Y C 0.109 175.709 175.900 -0.500 0.000 1.154 34 Y CA -0.909 56.845 58.100 -0.576 0.000 1.055 34 Y CB 1.056 39.392 38.460 -0.206 0.000 1.295 34 Y HN 0.704 nan 8.280 nan 0.000 0.465 35 H N -0.085 118.860 119.070 -0.209 0.000 2.451 35 H HA 0.279 4.732 4.556 -0.172 0.000 0.240 35 H C 0.084 175.445 175.328 0.055 0.000 1.071 35 H CA 0.396 56.369 56.048 -0.126 0.000 1.477 35 H CB 0.615 30.393 29.762 0.025 0.000 1.376 35 H HN 0.712 nan 8.280 nan 0.000 0.549 36 N N 0.408 119.057 118.700 -0.085 0.000 2.388 36 N HA 0.027 4.664 4.740 -0.171 0.000 0.176 36 N C 0.106 175.654 175.510 0.064 0.000 1.062 36 N CA 0.255 53.246 53.050 -0.097 0.000 0.895 36 N CB 0.671 39.048 38.487 -0.183 0.000 1.018 36 N HN 0.033 nan 8.380 nan 0.000 0.456 37 S N 1.201 116.975 115.700 0.124 0.000 3.983 37 S HA 0.336 4.703 4.470 -0.171 0.000 0.194 37 S C 1.309 175.759 174.600 -0.251 0.000 1.464 37 S CA -0.373 57.814 58.200 -0.022 0.000 1.021 37 S CB 0.285 63.481 63.200 -0.006 0.000 1.424 37 S HN 0.316 nan 8.310 nan 0.000 0.473 38 A N 1.679 124.335 122.820 -0.273 0.000 1.898 38 A HA -0.109 4.108 4.320 -0.171 0.000 0.216 38 A C 2.054 179.385 177.584 -0.421 0.000 1.181 38 A CA 1.174 52.852 52.037 -0.598 0.000 0.620 38 A CB -0.344 18.555 19.000 -0.167 0.000 0.819 38 A HN 0.626 nan 8.150 nan 0.000 0.442 39 E N -0.126 119.942 120.200 -0.220 0.000 2.051 39 E HA -0.155 4.092 4.350 -0.171 0.000 0.192 39 E C 2.193 178.698 176.600 -0.159 0.000 0.991 39 E CA 1.073 57.381 56.400 -0.154 0.000 0.799 39 E CB -0.253 29.390 29.700 -0.093 0.000 0.748 39 E HN 0.529 nan 8.360 nan 0.000 0.449 40 A N 1.126 123.852 122.820 -0.156 0.000 1.908 40 A HA -0.161 4.056 4.320 -0.171 0.000 0.218 40 A C 2.354 179.844 177.584 -0.157 0.000 1.181 40 A CA 1.997 53.959 52.037 -0.126 0.000 0.627 40 A CB -0.746 18.200 19.000 -0.091 0.000 0.818 40 A HN 0.420 nan 8.150 nan 0.000 0.445 41 A N -0.694 121.963 122.820 -0.272 0.000 1.873 41 A HA 0.038 4.255 4.320 -0.171 0.000 0.215 41 A C 2.224 179.694 177.584 -0.191 0.000 1.186 41 A CA 1.692 53.564 52.037 -0.275 0.000 0.616 41 A CB -0.944 17.693 19.000 -0.605 0.000 0.823 41 A HN 0.397 nan 8.150 nan 0.000 0.442 42 V N -0.350 119.432 119.914 -0.222 0.000 2.343 42 V HA -0.211 3.806 4.120 -0.171 0.000 0.247 42 V C 2.798 178.840 176.094 -0.087 0.000 1.051 42 V CA 2.288 64.512 62.300 -0.127 0.000 1.036 42 V CB -0.760 30.991 31.823 -0.121 0.000 0.654 42 V HN 0.646 nan 8.190 nan 0.000 0.451 43 S N -0.276 115.368 115.700 -0.093 0.000 2.368 43 S HA -0.183 4.184 4.470 -0.171 0.000 0.225 43 S C 1.924 176.486 174.600 -0.062 0.000 1.030 43 S CA 1.898 60.057 58.200 -0.068 0.000 0.999 43 S CB -0.310 62.851 63.200 -0.064 0.000 0.844 43 S HN 0.428 nan 8.310 nan 0.000 0.459 44 L N 1.924 123.106 121.223 -0.069 0.000 2.027 44 L HA 0.148 4.385 4.340 -0.171 0.000 0.206 44 L C 2.503 179.331 176.870 -0.071 0.000 1.074 44 L CA 2.217 57.018 54.840 -0.064 0.000 0.745 44 L CB -1.417 40.609 42.059 -0.055 0.000 0.898 44 L HN 0.298 nan 8.230 nan 0.000 0.433 45 A N -0.658 122.130 122.820 -0.054 0.000 1.908 45 A HA -0.250 3.967 4.320 -0.171 0.000 0.218 45 A C 1.999 179.558 177.584 -0.041 0.000 1.181 45 A CA 1.984 54.000 52.037 -0.036 0.000 0.627 45 A CB -0.967 18.033 19.000 -0.001 0.000 0.818 45 A HN 0.560 nan 8.150 nan 0.000 0.445 46 D N -0.276 120.101 120.400 -0.038 0.000 2.104 46 D HA -0.154 4.384 4.640 -0.171 0.000 0.194 46 D C 1.948 178.224 176.300 -0.039 0.000 0.994 46 D CA 1.542 55.525 54.000 -0.030 0.000 0.830 46 D CB -0.441 40.342 40.800 -0.028 0.000 0.959 46 D HN 0.651 nan 8.370 nan 0.000 0.452 47 E N 0.105 120.273 120.200 -0.054 0.000 2.058 47 E HA -0.131 4.116 4.350 -0.171 0.000 0.194 47 E C 2.417 178.962 176.600 -0.092 0.000 0.997 47 E CA 0.570 56.935 56.400 -0.059 0.000 0.801 47 E CB -0.110 29.553 29.700 -0.062 0.000 0.746 47 E HN 0.287 nan 8.360 nan 0.000 0.450 48 L N 1.110 122.228 121.223 -0.175 0.000 2.056 48 L HA -0.163 4.074 4.340 -0.171 0.000 0.207 48 L C 2.102 178.870 176.870 -0.171 0.000 1.078 48 L CA 0.717 55.324 54.840 -0.389 0.000 0.749 48 L CB -0.509 41.149 42.059 -0.668 0.000 0.901 48 L HN 0.118 nan 8.230 nan 0.000 0.433 49 N N 0.317 118.983 118.700 -0.056 0.000 2.309 49 N HA -0.179 4.458 4.740 -0.171 0.000 0.182 49 N C 1.765 177.298 175.510 0.038 0.000 1.018 49 N CA 0.989 54.060 53.050 0.034 0.000 0.876 49 N CB -0.069 38.442 38.487 0.040 0.000 0.972 49 N HN 0.357 nan 8.380 nan 0.000 0.434 50 K N 1.077 121.485 120.400 0.014 0.000 2.155 50 K HA -0.127 4.090 4.320 -0.171 0.000 0.203 50 K C 1.693 178.315 176.600 0.036 0.000 1.052 50 K CA 0.915 57.214 56.287 0.019 0.000 0.948 50 K CB 0.187 32.690 32.500 0.005 0.000 0.728 50 K HN -0.047 nan 8.250 nan 0.000 0.448 51 E N 0.658 120.889 120.200 0.051 0.000 2.047 51 E HA -0.062 4.185 4.350 -0.171 0.000 0.191 51 E C -0.193 176.474 176.600 0.112 0.000 0.987 51 E CA 1.218 57.674 56.400 0.092 0.000 0.799 51 E CB 0.341 30.128 29.700 0.146 0.000 0.752 51 E HN 0.063 nan 8.360 nan 0.000 0.449 52 R N 0.233 120.826 120.500 0.155 0.000 2.510 52 R HA 0.258 4.495 4.340 -0.171 0.000 0.294 52 R C -0.992 175.377 176.300 0.114 0.000 1.056 52 R CA -0.169 55.999 56.100 0.114 0.000 0.918 52 R CB 1.833 32.186 30.300 0.088 0.000 1.187 52 R HN 0.168 nan 8.270 nan 0.000 0.437 53 S N 2.682 118.427 115.700 0.076 0.000 2.560 53 S HA 0.017 4.384 4.470 -0.171 0.000 0.284 53 S C 0.591 175.251 174.600 0.100 0.000 1.327 53 S CA -0.272 57.974 58.200 0.077 0.000 1.055 53 S CB 0.428 63.661 63.200 0.055 0.000 0.868 53 S HN 0.785 nan 8.310 nan 0.000 0.506 54 N N 0.506 119.277 118.700 0.119 0.000 2.740 54 N HA -0.150 4.487 4.740 -0.171 0.000 0.248 54 N C 0.488 176.152 175.510 0.258 0.000 1.062 54 N CA 1.284 54.435 53.050 0.168 0.000 0.704 54 N CB -1.900 36.669 38.487 0.136 0.000 0.968 54 N HN 1.049 nan 8.380 nan 0.000 0.547 55 T N -4.160 110.537 114.554 0.238 0.000 3.040 55 T HA 0.585 4.832 4.350 -0.171 0.000 0.266 55 T C 0.368 175.221 174.700 0.256 0.000 1.005 55 T CA 0.404 62.620 62.100 0.194 0.000 0.906 55 T CB 0.880 69.862 68.868 0.191 0.000 1.082 55 T HN 0.472 nan 8.240 nan 0.000 0.531 56 A N 1.239 124.257 122.820 0.331 0.000 2.455 56 A HA 0.809 5.026 4.320 -0.171 0.000 0.300 56 A C -0.679 177.071 177.584 0.276 0.000 1.040 56 A CA -0.740 51.478 52.037 0.301 0.000 0.697 56 A CB 1.860 20.914 19.000 0.089 0.000 1.265 56 A HN 0.978 nan 8.150 nan 0.000 0.407 57 V N 0.161 120.235 119.914 0.266 0.000 3.078 57 V HA 0.928 4.945 4.120 -0.171 0.000 0.311 57 V C 0.015 176.189 176.094 0.133 0.000 1.138 57 V CA -0.495 61.880 62.300 0.126 0.000 1.007 57 V CB 1.082 32.904 31.823 -0.002 0.000 1.045 57 V HN 1.757 nan 8.190 nan 0.000 0.432 58 V N -0.304 119.680 119.914 0.117 0.000 2.966 58 V HA 0.884 4.901 4.120 -0.171 0.000 0.317 58 V C -0.050 176.150 176.094 0.176 0.000 1.070 58 V CA -0.375 62.034 62.300 0.182 0.000 1.008 58 V CB 1.328 33.276 31.823 0.208 0.000 1.070 58 V HN 1.647 nan 8.190 nan 0.000 0.457 59 C N 3.869 123.283 119.300 0.190 0.000 2.727 59 C HA 0.433 4.790 4.460 -0.171 0.000 0.369 59 C C -0.637 174.257 174.990 -0.160 0.000 1.067 59 C CA -0.321 58.739 59.018 0.070 0.000 1.273 59 C CB 0.884 28.694 27.740 0.116 0.000 1.778 59 C HN 1.109 nan 8.230 nan 0.000 0.467 60 Q N 3.309 122.915 119.800 -0.323 0.000 2.267 60 Q HA 0.728 4.965 4.340 -0.171 0.000 0.255 60 Q C -0.511 175.355 176.000 -0.223 0.000 0.923 60 Q CA 0.263 55.647 55.803 -0.697 0.000 0.925 60 Q CB 1.773 30.143 28.738 -0.614 0.000 1.195 60 Q HN 1.059 nan 8.270 nan 0.000 0.417 61 A N 3.591 126.333 122.820 -0.130 0.000 2.577 61 A HA 0.317 4.534 4.320 -0.171 0.000 0.297 61 A C -1.551 176.119 177.584 0.144 0.000 1.060 61 A CA -0.789 51.302 52.037 0.090 0.000 0.697 61 A CB 1.386 20.474 19.000 0.146 0.000 1.281 61 A HN 0.682 nan 8.150 nan 0.000 0.402 62 D N 1.391 121.809 120.400 0.030 0.000 2.312 62 D HA 0.434 4.971 4.640 -0.171 0.000 0.252 62 D C 0.361 176.581 176.300 -0.134 0.000 1.150 62 D CA -0.054 53.809 54.000 -0.229 0.000 0.870 62 D CB 0.806 41.535 40.800 -0.118 0.000 1.153 62 D HN 0.374 nan 8.370 nan 0.000 0.457 63 L N 2.780 123.900 121.223 -0.172 0.000 2.700 63 L HA 0.150 4.387 4.340 -0.171 0.000 0.234 63 L C 0.723 177.554 176.870 -0.065 0.000 1.156 63 L CA -0.173 54.611 54.840 -0.093 0.000 0.946 63 L CB -0.011 41.997 42.059 -0.085 0.000 1.216 63 L HN 0.283 nan 8.230 nan 0.000 0.493 64 T N 0.673 115.180 114.554 -0.079 0.000 2.940 64 T HA -0.037 4.210 4.350 -0.171 0.000 0.309 64 T C 0.451 175.145 174.700 -0.009 0.000 1.056 64 T CA -0.007 62.078 62.100 -0.026 0.000 1.137 64 T CB 0.469 69.328 68.868 -0.014 0.000 0.976 64 T HN 0.112 nan 8.240 nan 0.000 0.547 65 N N 1.775 120.478 118.700 0.006 0.000 2.492 65 N HA 0.292 4.929 4.740 -0.171 0.000 0.262 65 N C -0.283 175.234 175.510 0.012 0.000 1.202 65 N CA 0.252 53.308 53.050 0.011 0.000 0.926 65 N CB 0.339 38.833 38.487 0.013 0.000 1.078 65 N HN 0.816 nan 8.380 nan 0.000 0.454 66 S N 1.772 117.480 115.700 0.014 0.000 2.655 66 S HA 0.311 4.678 4.470 -0.171 0.000 0.266 66 S C 0.057 174.666 174.600 0.016 0.000 1.149 66 S CA -0.883 57.326 58.200 0.014 0.000 0.818 66 S CB 0.395 63.603 63.200 0.012 0.000 1.130 66 S HN 0.419 nan 8.310 nan 0.000 0.476 67 N N 0.520 119.228 118.700 0.014 0.000 2.512 67 N HA -0.014 4.623 4.740 -0.171 0.000 0.183 67 N C 1.623 177.141 175.510 0.013 0.000 1.073 67 N CA 1.359 54.418 53.050 0.015 0.000 0.911 67 N CB -0.373 38.122 38.487 0.012 0.000 0.964 67 N HN 0.806 nan 8.380 nan 0.000 0.447 68 V N -2.180 117.741 119.914 0.011 0.000 3.647 68 V HA 0.180 4.197 4.120 -0.171 0.000 0.279 68 V C 1.849 177.946 176.094 0.006 0.000 1.314 68 V CA 0.061 62.366 62.300 0.008 0.000 1.125 68 V CB -0.455 31.372 31.823 0.008 0.000 0.907 68 V HN -0.027 nan 8.190 nan 0.000 0.434 69 L N 1.714 122.942 121.223 0.009 0.000 2.042 69 L HA 0.051 4.289 4.340 -0.171 0.000 0.210 69 L C -0.044 176.827 176.870 0.003 0.000 1.076 69 L CA 2.609 57.452 54.840 0.005 0.000 0.749 69 L CB -1.615 40.451 42.059 0.012 0.000 0.893 69 L HN 0.282 nan 8.230 nan 0.000 0.432 70 P HA -0.179 nan 4.420 nan 0.000 0.215 70 P C 1.601 178.892 177.300 -0.014 0.000 1.153 70 P CA 2.138 65.236 63.100 -0.003 0.000 0.853 70 P CB -0.243 31.461 31.700 0.006 0.000 0.788 71 A N -0.626 122.189 122.820 -0.008 0.000 1.908 71 A HA -0.199 4.019 4.320 -0.171 0.000 0.218 71 A C 2.373 179.952 177.584 -0.008 0.000 1.181 71 A CA 2.299 54.330 52.037 -0.010 0.000 0.627 71 A CB -1.600 17.397 19.000 -0.005 0.000 0.818 71 A HN 0.139 nan 8.150 nan 0.000 0.445 72 S N -0.931 114.765 115.700 -0.006 0.000 2.368 72 S HA -0.200 4.167 4.470 -0.171 0.000 0.225 72 S C 1.948 176.540 174.600 -0.012 0.000 1.030 72 S CA 1.474 59.671 58.200 -0.005 0.000 0.999 72 S CB -0.684 62.513 63.200 -0.006 0.000 0.844 72 S HN 0.729 nan 8.310 nan 0.000 0.459 73 C N 1.294 120.579 119.300 -0.024 0.000 2.446 73 C HA -0.009 4.348 4.460 -0.171 0.000 0.277 73 C C 2.691 177.672 174.990 -0.014 0.000 1.275 73 C CA 0.509 59.507 59.018 -0.033 0.000 1.727 73 C CB -1.162 26.551 27.740 -0.045 0.000 2.010 73 C HN 0.692 nan 8.230 nan 0.000 0.486 74 E N 1.145 121.334 120.200 -0.018 0.000 2.085 74 E HA -0.289 3.958 4.350 -0.171 0.000 0.194 74 E C 2.005 178.609 176.600 0.006 0.000 0.994 74 E CA 1.679 58.071 56.400 -0.014 0.000 0.801 74 E CB -0.113 29.570 29.700 -0.029 0.000 0.743 74 E HN 0.584 nan 8.360 nan 0.000 0.453 75 E N 0.662 120.866 120.200 0.007 0.000 2.106 75 E HA -0.144 4.103 4.350 -0.171 0.000 0.192 75 E C 1.876 178.501 176.600 0.041 0.000 0.984 75 E CA 1.160 57.572 56.400 0.019 0.000 0.806 75 E CB -0.253 29.455 29.700 0.013 0.000 0.750 75 E HN 0.425 nan 8.360 nan 0.000 0.458 76 I N 0.389 120.983 120.570 0.040 0.000 2.163 76 I HA -0.263 3.804 4.170 -0.171 0.000 0.243 76 I C 1.926 178.103 176.117 0.099 0.000 1.085 76 I CA 0.728 62.064 61.300 0.061 0.000 1.347 76 I CB -0.305 37.706 38.000 0.018 0.000 1.044 76 I HN 0.193 nan 8.210 nan 0.000 0.408 77 I N 0.775 121.413 120.570 0.113 0.000 2.226 77 I HA -0.254 3.813 4.170 -0.171 0.000 0.245 77 I C 2.173 178.453 176.117 0.271 0.000 1.100 77 I CA 1.525 62.946 61.300 0.202 0.000 1.374 77 I CB -1.672 36.449 38.000 0.202 0.000 1.057 77 I HN 0.317 nan 8.210 nan 0.000 0.413 78 N N 1.054 119.851 118.700 0.162 0.000 2.149 78 N HA -0.134 4.503 4.740 -0.171 0.000 0.188 78 N C 2.021 177.621 175.510 0.149 0.000 1.019 78 N CA 1.373 54.508 53.050 0.142 0.000 0.857 78 N CB -0.331 38.181 38.487 0.041 0.000 0.997 78 N HN 0.247 nan 8.380 nan 0.000 0.426 79 S N -0.118 115.642 115.700 0.101 0.000 2.382 79 S HA -0.124 4.243 4.470 -0.171 0.000 0.228 79 S C 2.237 176.845 174.600 0.014 0.000 1.027 79 S CA 0.702 58.930 58.200 0.045 0.000 0.991 79 S CB -0.483 62.742 63.200 0.043 0.000 0.823 79 S HN 0.522 nan 8.310 nan 0.000 0.469 80 C N 0.877 120.227 119.300 0.084 0.000 2.453 80 C HA -0.037 4.321 4.460 -0.171 0.000 0.277 80 C C 2.247 177.231 174.990 -0.011 0.000 1.262 80 C CA 0.514 59.570 59.018 0.063 0.000 1.718 80 C CB -1.626 26.170 27.740 0.093 0.000 2.031 80 C HN 0.578 nan 8.230 nan 0.000 0.480 81 F N 0.952 120.923 119.950 0.035 0.000 2.171 81 F HA -0.074 4.351 4.527 -0.170 0.000 0.300 81 F C 2.626 178.413 175.800 -0.023 0.000 1.090 81 F CA 2.057 60.067 58.000 0.018 0.000 1.293 81 F CB -0.582 38.415 39.000 -0.005 0.000 1.013 81 F HN 0.221 nan 8.300 nan 0.000 0.486 82 R N 0.517 121.086 120.500 0.115 0.000 2.073 82 R HA -0.160 4.077 4.340 -0.171 0.000 0.234 82 R C 2.304 178.547 176.300 -0.095 0.000 1.134 82 R CA 1.470 57.578 56.100 0.013 0.000 0.952 82 R CB -0.497 29.799 30.300 -0.007 0.000 0.850 82 R HN 0.252 nan 8.270 nan 0.000 0.433 83 A N -0.257 122.400 122.820 -0.272 0.000 1.872 83 A HA -0.055 4.162 4.320 -0.171 0.000 0.214 83 A C 1.403 178.689 177.584 -0.498 0.000 1.187 83 A CA 1.094 52.766 52.037 -0.609 0.000 0.614 83 A CB -0.174 18.059 19.000 -1.278 0.000 0.826 83 A HN 0.418 nan 8.150 nan 0.000 0.442 84 F N -2.285 117.665 119.950 0.001 0.000 2.784 84 F HA 0.408 4.834 4.527 -0.169 0.000 0.323 84 F C 1.750 177.523 175.800 -0.045 0.000 1.085 84 F CA -0.103 57.881 58.000 -0.026 0.000 1.196 84 F CB 0.079 39.050 39.000 -0.048 0.000 1.053 84 F HN 0.370 nan 8.300 nan 0.000 0.578 85 G N 1.508 110.373 108.800 0.107 0.000 2.159 85 G HA2 -0.265 3.592 3.960 -0.171 0.000 0.256 85 G HA3 -0.265 3.592 3.960 -0.171 0.000 0.256 85 G C 0.300 175.220 174.900 0.034 0.000 0.977 85 G CA 0.225 45.392 45.100 0.112 0.000 0.652 85 G HN 0.569 nan 8.290 nan 0.000 0.531 86 R N -2.380 117.934 120.500 -0.309 0.000 2.741 86 R HA 0.664 4.901 4.340 -0.171 0.000 0.276 86 R C -1.521 174.220 176.300 -0.932 0.000 1.028 86 R CA -0.449 55.297 56.100 -0.591 0.000 0.865 86 R CB 0.855 31.049 30.300 -0.177 0.000 1.268 86 R HN 0.783 nan 8.270 nan 0.000 0.475 87 C N 1.641 120.439 119.300 -0.837 0.000 2.789 87 C HA 0.400 4.757 4.460 -0.171 0.000 0.367 87 C C -0.203 174.751 174.990 -0.061 0.000 1.062 87 C CA -0.377 58.397 59.018 -0.406 0.000 1.297 87 C CB 0.717 28.181 27.740 -0.459 0.000 1.794 87 C HN 0.958 nan 8.230 nan 0.000 0.474 88 D N 2.224 122.708 120.400 0.140 0.000 2.379 88 D HA 0.149 4.686 4.640 -0.171 0.000 0.218 88 D C 0.188 176.739 176.300 0.419 0.000 1.006 88 D CA 0.838 54.994 54.000 0.261 0.000 0.893 88 D CB 1.057 41.981 40.800 0.207 0.000 1.019 88 D HN 0.379 nan 8.370 nan 0.000 0.503 89 V N 1.728 121.828 119.914 0.310 0.000 2.709 89 V HA 0.341 4.358 4.120 -0.171 0.000 0.308 89 V C -1.089 174.981 176.094 -0.041 0.000 1.062 89 V CA -0.886 61.446 62.300 0.054 0.000 0.901 89 V CB 2.916 34.675 31.823 -0.107 0.000 1.003 89 V HN -0.035 nan 8.190 nan 0.000 0.425 90 L N 5.806 126.838 121.223 -0.317 0.000 2.356 90 L HA 0.796 5.033 4.340 -0.171 0.000 0.277 90 L C -0.936 175.795 176.870 -0.232 0.000 0.996 90 L CA -0.130 54.542 54.840 -0.280 0.000 0.822 90 L CB 1.982 43.757 42.059 -0.473 0.000 1.256 90 L HN 0.423 nan 8.230 nan 0.000 0.413 91 V N 5.055 124.886 119.914 -0.140 0.000 2.350 91 V HA 0.452 4.470 4.120 -0.171 0.000 0.285 91 V C -0.316 175.731 176.094 -0.079 0.000 1.014 91 V CA -0.704 61.529 62.300 -0.110 0.000 0.831 91 V CB 1.248 33.017 31.823 -0.090 0.000 1.000 91 V HN 0.716 nan 8.190 nan 0.000 0.433 92 N N 3.940 122.591 118.700 -0.082 0.000 2.555 92 N HA 0.126 4.763 4.740 -0.171 0.000 0.244 92 N C 0.698 176.188 175.510 -0.033 0.000 1.114 92 N CA 0.115 53.128 53.050 -0.061 0.000 0.963 92 N CB 0.957 39.406 38.487 -0.063 0.000 1.276 92 N HN 0.781 nan 8.380 nan 0.000 0.510 93 N N 1.335 120.028 118.700 -0.012 0.000 2.510 93 N HA 0.072 4.709 4.740 -0.171 0.000 0.186 93 N C 0.243 175.776 175.510 0.038 0.000 1.051 93 N CA -0.164 52.892 53.050 0.011 0.000 0.877 93 N CB 0.292 38.790 38.487 0.017 0.000 1.183 93 N HN 0.394 nan 8.380 nan 0.000 0.443 94 A N 0.227 123.082 122.820 0.058 0.000 2.531 94 A HA 0.410 4.628 4.320 -0.171 0.000 0.236 94 A C -0.012 177.623 177.584 0.084 0.000 1.062 94 A CA 0.387 52.481 52.037 0.096 0.000 0.760 94 A CB -0.040 19.033 19.000 0.121 0.000 0.995 94 A HN 0.281 nan 8.150 nan 0.000 0.501 95 S N 0.754 116.523 115.700 0.114 0.000 2.584 95 S HA 0.572 4.939 4.470 -0.171 0.000 0.280 95 S C -0.523 174.186 174.600 0.182 0.000 1.162 95 S CA 0.043 58.328 58.200 0.142 0.000 0.951 95 S CB 0.778 64.073 63.200 0.157 0.000 1.108 95 S HN 2.004 nan 8.310 nan 0.000 0.464 96 A N 3.467 126.398 122.820 0.185 0.000 2.354 96 A HA 0.823 5.040 4.320 -0.171 0.000 0.269 96 A C -0.795 176.925 177.584 0.227 0.000 1.109 96 A CA -0.322 51.837 52.037 0.203 0.000 0.800 96 A CB 0.189 19.278 19.000 0.148 0.000 1.045 96 A HN 1.331 nan 8.150 nan 0.000 0.489 97 F N 3.267 123.224 119.950 0.012 0.000 2.787 97 F HA 0.584 5.011 4.527 -0.167 0.000 0.340 97 F C -1.470 174.381 175.800 0.086 0.000 1.232 97 F CA -0.561 57.385 58.000 -0.091 0.000 1.051 97 F CB 1.163 40.055 39.000 -0.180 0.000 1.330 97 F HN 0.778 nan 8.300 nan 0.000 0.522 98 Y N 3.912 123.952 120.300 -0.432 0.000 2.687 98 Y HA 0.680 5.128 4.550 -0.170 0.000 0.338 98 Y C -3.311 171.983 175.900 -1.010 0.000 1.189 98 Y CA -2.823 54.946 58.100 -0.551 0.000 1.097 98 Y CB 0.374 38.691 38.460 -0.238 0.000 1.342 98 Y HN 0.279 nan 8.280 nan 0.000 0.461 99 P HA 0.283 nan 4.420 nan 0.000 0.274 99 P C -0.416 176.659 177.300 -0.373 0.000 1.231 99 P CA -0.146 62.276 63.100 -1.129 0.000 0.790 99 P CB 1.339 32.546 31.700 -0.821 0.000 0.951 100 T N -1.748 112.623 114.554 -0.305 0.000 3.296 100 T HA 0.377 4.624 4.350 -0.171 0.000 0.333 100 T C -2.786 171.862 174.700 -0.088 0.000 1.280 100 T CA -2.170 59.864 62.100 -0.111 0.000 1.558 100 T CB -0.077 68.755 68.868 -0.061 0.000 0.929 100 T HN 0.114 nan 8.240 nan 0.000 0.596 101 P HA 0.211 nan 4.420 nan 0.000 0.266 101 P C 1.046 178.335 177.300 -0.019 0.000 1.195 101 P CA -0.451 62.626 63.100 -0.039 0.000 0.768 101 P CB 0.844 32.525 31.700 -0.032 0.000 0.838 102 L N 1.553 122.773 121.223 -0.005 0.000 2.201 102 L HA -0.011 4.226 4.340 -0.171 0.000 0.212 102 L C 0.731 177.601 176.870 -0.001 0.000 1.105 102 L CA 0.956 55.795 54.840 -0.001 0.000 0.775 102 L CB -0.137 41.926 42.059 0.006 0.000 0.913 102 L HN 0.156 nan 8.230 nan 0.000 0.440 103 V N -0.949 118.965 119.914 0.000 0.000 2.588 103 V HA 0.390 4.407 4.120 -0.171 0.000 0.304 103 V C -0.537 175.556 176.094 -0.002 0.000 1.042 103 V CA -0.703 61.597 62.300 0.000 0.000 0.877 103 V CB 2.057 33.883 31.823 0.004 0.000 0.996 103 V HN 0.021 nan 8.190 nan 0.000 0.425 114 K N 1.768 122.128 120.400 -0.067 0.000 2.218 114 K HA 0.464 4.681 4.320 -0.171 0.000 0.276 114 K C 1.000 177.588 176.600 -0.020 0.000 1.022 114 K CA -0.177 56.083 56.287 -0.045 0.000 0.946 114 K CB 1.195 33.655 32.500 -0.066 0.000 1.000 114 K HN 0.318 nan 8.250 nan 0.000 0.468 115 T N -1.348 113.203 114.554 -0.004 0.000 2.856 115 T HA -0.016 4.231 4.350 -0.171 0.000 0.306 115 T C 1.288 175.998 174.700 0.017 0.000 1.062 115 T CA -0.769 61.334 62.100 0.004 0.000 1.083 115 T CB 1.144 70.017 68.868 0.007 0.000 0.984 115 T HN 0.303 nan 8.240 nan 0.000 0.542 116 V N 1.110 121.033 119.914 0.015 0.000 2.407 116 V HA -0.103 3.914 4.120 -0.171 0.000 0.248 116 V C 2.608 178.719 176.094 0.027 0.000 1.055 116 V CA 1.909 64.223 62.300 0.022 0.000 1.049 116 V CB -0.826 31.004 31.823 0.012 0.000 0.662 116 V HN 0.898 nan 8.190 nan 0.000 0.455 117 E N -0.150 120.062 120.200 0.020 0.000 2.110 117 E HA -0.148 4.099 4.350 -0.171 0.000 0.193 117 E C 2.258 178.877 176.600 0.032 0.000 0.988 117 E CA 1.740 58.152 56.400 0.021 0.000 0.804 117 E CB -0.653 29.055 29.700 0.013 0.000 0.745 117 E HN 0.645 nan 8.360 nan 0.000 0.458 118 T N 1.635 116.212 114.554 0.039 0.000 2.708 118 T HA -0.173 4.074 4.350 -0.171 0.000 0.266 118 T C 1.913 176.671 174.700 0.097 0.000 1.037 118 T CA 1.377 63.511 62.100 0.057 0.000 1.146 118 T CB -0.155 68.742 68.868 0.048 0.000 0.865 118 T HN 0.255 nan 8.240 nan 0.000 0.435 119 Q N 0.248 120.118 119.800 0.116 0.000 2.096 119 Q HA -0.102 4.135 4.340 -0.171 0.000 0.204 119 Q C 2.562 178.617 176.000 0.090 0.000 0.982 119 Q CA 1.306 57.221 55.803 0.187 0.000 0.850 119 Q CB -0.508 28.342 28.738 0.186 0.000 0.901 119 Q HN 0.345 nan 8.270 nan 0.000 0.422 120 V N 0.990 120.934 119.914 0.050 0.000 2.295 120 V HA -0.301 3.716 4.120 -0.171 0.000 0.246 120 V C 2.301 178.407 176.094 0.020 0.000 1.049 120 V CA 1.895 64.207 62.300 0.020 0.000 1.024 120 V CB -1.045 30.784 31.823 0.011 0.000 0.648 120 V HN 0.432 nan 8.190 nan 0.000 0.447 121 A N -0.504 122.336 122.820 0.032 0.000 1.908 121 A HA -0.254 3.963 4.320 -0.171 0.000 0.218 121 A C 2.171 179.777 177.584 0.036 0.000 1.181 121 A CA 2.035 54.090 52.037 0.029 0.000 0.627 121 A CB -0.442 18.577 19.000 0.031 0.000 0.818 121 A HN 0.657 nan 8.150 nan 0.000 0.445 122 E N -0.357 119.884 120.200 0.068 0.000 2.016 122 E HA -0.096 4.152 4.350 -0.171 0.000 0.190 122 E C 2.043 178.665 176.600 0.037 0.000 0.985 122 E CA 1.195 57.647 56.400 0.086 0.000 0.802 122 E CB -0.267 29.555 29.700 0.203 0.000 0.762 122 E HN 0.595 nan 8.360 nan 0.000 0.448 123 L N 0.763 121.977 121.223 -0.014 0.000 2.072 123 L HA -0.131 4.106 4.340 -0.171 0.000 0.205 123 L C 2.357 179.215 176.870 -0.020 0.000 1.079 123 L CA 0.480 55.283 54.840 -0.061 0.000 0.752 123 L CB -0.188 41.778 42.059 -0.155 0.000 0.906 123 L HN 0.190 nan 8.230 nan 0.000 0.436 124 I N -0.203 120.355 120.570 -0.020 0.000 2.406 124 I HA -0.064 4.003 4.170 -0.171 0.000 0.249 124 I C 2.633 178.743 176.117 -0.011 0.000 1.122 124 I CA 1.345 62.630 61.300 -0.024 0.000 1.431 124 I CB -1.958 36.026 38.000 -0.028 0.000 1.087 124 I HN 0.188 nan 8.210 nan 0.000 0.424 125 G N 1.559 110.360 108.800 0.001 0.000 2.480 125 G HA2 -0.294 3.564 3.960 -0.171 0.000 0.216 125 G HA3 -0.294 3.564 3.960 -0.171 0.000 0.216 125 G C 1.753 176.657 174.900 0.007 0.000 1.200 125 G CA 2.022 47.127 45.100 0.007 0.000 0.782 125 G HN 0.459 nan 8.290 nan 0.000 0.554 126 T N -0.714 113.847 114.554 0.013 0.000 2.746 126 T HA -0.105 4.142 4.350 -0.171 0.000 0.267 126 T C 2.045 176.756 174.700 0.019 0.000 1.039 126 T CA 1.470 63.581 62.100 0.018 0.000 1.142 126 T CB -0.300 68.597 68.868 0.049 0.000 0.866 126 T HN 0.223 nan 8.240 nan 0.000 0.444 127 N N 1.214 119.925 118.700 0.018 0.000 2.446 127 N HA 0.286 4.923 4.740 -0.171 0.000 0.179 127 N C 1.611 177.110 175.510 -0.019 0.000 1.054 127 N CA 1.045 54.094 53.050 -0.000 0.000 0.905 127 N CB 0.244 38.713 38.487 -0.030 0.000 0.973 127 N HN 0.668 nan 8.380 nan 0.000 0.448 128 A N -0.089 122.725 122.820 -0.009 0.000 1.773 128 A HA 0.292 4.509 4.320 -0.171 0.000 0.210 128 A C 1.856 179.465 177.584 0.042 0.000 1.775 128 A CA -0.206 51.830 52.037 -0.002 0.000 1.157 128 A CB -0.120 18.861 19.000 -0.032 0.000 1.119 128 A HN -0.003 nan 8.150 nan 0.000 0.501 129 I N 0.883 121.475 120.570 0.037 0.000 2.202 129 I HA -0.165 3.902 4.170 -0.171 0.000 0.242 129 I C 2.905 179.111 176.117 0.149 0.000 1.091 129 I CA 1.237 62.596 61.300 0.098 0.000 1.368 129 I CB -0.282 37.751 38.000 0.055 0.000 1.058 129 I HN 0.341 nan 8.210 nan 0.000 0.410 130 A N 1.314 124.172 122.820 0.063 0.000 1.883 130 A HA -0.119 4.098 4.320 -0.171 0.000 0.217 130 A C 0.126 177.720 177.584 0.016 0.000 1.186 130 A CA 1.786 53.836 52.037 0.021 0.000 0.624 130 A CB -1.975 17.008 19.000 -0.029 0.000 0.822 130 A HN 0.244 nan 8.150 nan 0.000 0.444 131 P HA -0.211 nan 4.420 nan 0.000 0.216 131 P C 1.502 178.830 177.300 0.047 0.000 1.154 131 P CA 1.454 64.560 63.100 0.011 0.000 0.865 131 P CB -0.181 31.527 31.700 0.015 0.000 0.789 132 F N -0.054 119.872 119.950 -0.040 0.000 2.102 132 F HA -0.156 4.267 4.527 -0.173 0.000 0.298 132 F C 1.919 177.706 175.800 -0.022 0.000 1.105 132 F CA 1.490 59.472 58.000 -0.030 0.000 1.239 132 F CB -0.963 38.022 39.000 -0.025 0.000 0.991 132 F HN -0.248 nan 8.300 nan 0.000 0.474 133 L N -0.100 121.022 121.223 -0.169 0.000 2.056 133 L HA -0.200 4.037 4.340 -0.171 0.000 0.207 133 L C 2.510 179.264 176.870 -0.194 0.000 1.078 133 L CA 1.092 55.770 54.840 -0.270 0.000 0.749 133 L CB -0.790 41.235 42.059 -0.056 0.000 0.901 133 L HN 0.222 nan 8.230 nan 0.000 0.433 134 L N -0.811 120.348 121.223 -0.106 0.000 2.083 134 L HA -0.205 4.032 4.340 -0.171 0.000 0.209 134 L C 2.599 179.446 176.870 -0.039 0.000 1.083 134 L CA 1.374 56.179 54.840 -0.059 0.000 0.752 134 L CB -0.762 41.261 42.059 -0.059 0.000 0.899 134 L HN 0.266 nan 8.230 nan 0.000 0.433 135 T N -0.557 113.936 114.554 -0.102 0.000 2.737 135 T HA -0.177 4.070 4.350 -0.171 0.000 0.265 135 T C 1.951 176.603 174.700 -0.081 0.000 1.038 135 T CA 1.293 63.342 62.100 -0.084 0.000 1.144 135 T CB -0.136 68.672 68.868 -0.100 0.000 0.866 135 T HN 0.201 nan 8.240 nan 0.000 0.434 136 M N 1.086 120.537 119.600 -0.248 0.000 2.082 136 M HA -0.149 4.228 4.480 -0.171 0.000 0.258 136 M C 2.687 178.908 176.300 -0.132 0.000 1.071 136 M CA 1.632 56.778 55.300 -0.258 0.000 1.103 136 M CB -0.601 31.750 32.600 -0.416 0.000 1.307 136 M HN 0.167 nan 8.290 nan 0.000 0.409 137 S N 0.144 115.788 115.700 -0.093 0.000 2.382 137 S HA -0.142 4.225 4.470 -0.171 0.000 0.228 137 S C 1.597 176.212 174.600 0.024 0.000 1.027 137 S CA 1.222 59.396 58.200 -0.043 0.000 0.991 137 S CB -0.532 62.654 63.200 -0.024 0.000 0.823 137 S HN 0.409 nan 8.310 nan 0.000 0.469 138 F N 2.558 122.475 119.950 -0.055 0.000 2.095 138 F HA -0.180 4.247 4.527 -0.166 0.000 0.298 138 F C 2.336 178.121 175.800 -0.025 0.000 1.104 138 F CA 1.295 59.297 58.000 0.003 0.000 1.232 138 F CB -0.643 38.350 39.000 -0.011 0.000 0.987 138 F HN 0.183 nan 8.300 nan 0.000 0.475 139 A N -0.365 122.510 122.820 0.093 0.000 1.898 139 A HA -0.233 3.984 4.320 -0.171 0.000 0.216 139 A C 2.072 179.525 177.584 -0.219 0.000 1.181 139 A CA 1.667 53.643 52.037 -0.102 0.000 0.620 139 A CB -1.024 17.890 19.000 -0.143 0.000 0.819 139 A HN 0.527 nan 8.150 nan 0.000 0.442 140 Q N -0.406 119.287 119.800 -0.178 0.000 2.124 140 Q HA -0.130 4.107 4.340 -0.171 0.000 0.202 140 Q C 2.036 177.917 176.000 -0.197 0.000 0.977 140 Q CA 1.505 57.201 55.803 -0.178 0.000 0.850 140 Q CB -0.166 28.485 28.738 -0.144 0.000 0.901 140 Q HN 0.437 nan 8.270 nan 0.000 0.429 141 R N 0.127 120.487 120.500 -0.232 0.000 2.235 141 R HA 0.021 4.258 4.340 -0.171 0.000 0.213 141 R C 0.234 176.359 176.300 -0.291 0.000 1.059 141 R CA 0.365 56.252 56.100 -0.354 0.000 0.997 141 R CB -0.083 29.912 30.300 -0.508 0.000 0.884 141 R HN 0.358 nan 8.270 nan 0.000 0.462 142 Q N 1.855 121.530 119.800 -0.208 0.000 2.962 142 Q HA 0.051 4.288 4.340 -0.171 0.000 0.251 142 Q C -0.656 175.307 176.000 -0.061 0.000 1.380 142 Q CA 0.524 56.257 55.803 -0.117 0.000 0.926 142 Q CB -0.324 28.330 28.738 -0.140 0.000 1.704 142 Q HN 0.016 nan 8.270 nan 0.000 0.563 143 K N 0.045 120.404 120.400 -0.069 0.000 2.394 143 K HA 0.522 4.740 4.320 -0.171 0.000 0.260 143 K C 0.450 177.043 176.600 -0.011 0.000 0.967 143 K CA -0.284 55.975 56.287 -0.047 0.000 0.855 143 K CB 1.625 34.072 32.500 -0.089 0.000 1.101 143 K HN 0.523 nan 8.250 nan 0.000 0.433 152 S N 1.362 117.073 115.700 0.017 0.000 2.552 152 S HA 0.335 4.702 4.470 -0.171 0.000 0.289 152 S C -0.351 174.271 174.600 0.038 0.000 1.304 152 S CA 0.345 58.563 58.200 0.030 0.000 1.063 152 S CB -0.494 62.731 63.200 0.041 0.000 0.848 152 S HN 0.620 nan 8.310 nan 0.000 0.499 153 N N 4.620 123.351 118.700 0.051 0.000 2.726 153 N HA 0.262 4.899 4.740 -0.171 0.000 0.253 153 N C -1.449 174.124 175.510 0.105 0.000 1.530 153 N CA -0.297 52.790 53.050 0.063 0.000 0.772 153 N CB 0.025 38.539 38.487 0.044 0.000 1.220 153 N HN 0.590 nan 8.380 nan 0.000 0.508 154 L N 1.348 122.648 121.223 0.129 0.000 2.292 154 L HA 0.624 4.861 4.340 -0.171 0.000 0.284 154 L C 0.351 177.322 176.870 0.168 0.000 1.065 154 L CA -0.452 54.521 54.840 0.221 0.000 0.806 154 L CB 1.169 43.394 42.059 0.276 0.000 1.175 154 L HN 0.537 nan 8.230 nan 0.000 0.431 155 S N 3.238 119.010 115.700 0.119 0.000 2.588 155 S HA 0.729 5.096 4.470 -0.171 0.000 0.269 155 S C -1.059 173.387 174.600 -0.256 0.000 1.157 155 S CA -0.899 57.272 58.200 -0.048 0.000 0.824 155 S CB 1.686 64.857 63.200 -0.050 0.000 1.126 155 S HN 0.413 nan 8.310 nan 0.000 0.464 156 I N 1.479 121.886 120.570 -0.273 0.000 2.465 156 I HA 0.603 4.670 4.170 -0.171 0.000 0.291 156 I C -1.156 174.847 176.117 -0.189 0.000 1.014 156 I CA -1.120 59.984 61.300 -0.327 0.000 1.093 156 I CB 2.178 39.961 38.000 -0.363 0.000 1.267 156 I HN 0.509 nan 8.210 nan 0.000 0.431 157 V N 5.204 125.016 119.914 -0.170 0.000 2.487 157 V HA 0.408 4.425 4.120 -0.171 0.000 0.298 157 V C -0.463 175.572 176.094 -0.097 0.000 1.028 157 V CA -0.802 61.431 62.300 -0.113 0.000 0.860 157 V CB 1.720 33.485 31.823 -0.096 0.000 0.991 157 V HN 0.625 nan 8.190 nan 0.000 0.427 158 N N 4.385 123.041 118.700 -0.075 0.000 2.419 158 N HA 0.423 5.060 4.740 -0.171 0.000 0.277 158 N C -0.855 174.627 175.510 -0.046 0.000 1.006 158 N CA -0.587 52.428 53.050 -0.060 0.000 0.923 158 N CB 2.154 40.609 38.487 -0.053 0.000 1.140 158 N HN 0.418 nan 8.380 nan 0.000 0.488 159 L N 2.561 123.761 121.223 -0.039 0.000 2.325 159 L HA 0.239 4.477 4.340 -0.171 0.000 0.284 159 L C 0.673 177.525 176.870 -0.030 0.000 1.089 159 L CA -0.013 54.808 54.840 -0.031 0.000 0.836 159 L CB -0.318 41.728 42.059 -0.023 0.000 1.184 159 L HN 0.558 nan 8.230 nan 0.000 0.444 160 C N 2.487 121.764 119.300 -0.038 0.000 2.123 160 C HA 0.562 4.919 4.460 -0.171 0.000 0.304 160 C C 0.367 175.331 174.990 -0.042 0.000 2.981 160 C CA -0.432 58.554 59.018 -0.053 0.000 1.895 160 C CB 1.729 29.431 27.740 -0.063 0.000 2.561 160 C HN 0.792 nan 8.230 nan 0.000 0.336 161 D N -1.306 119.060 120.400 -0.056 0.000 2.738 161 D HA 0.359 4.897 4.640 -0.171 0.000 0.218 161 D C 0.122 176.392 176.300 -0.049 0.000 1.345 161 D CA -0.092 53.888 54.000 -0.034 0.000 0.943 161 D CB 1.421 42.233 40.800 0.020 0.000 1.514 161 D HN 0.535 nan 8.370 nan 0.000 0.585 162 A N 3.815 126.611 122.820 -0.040 0.000 2.125 162 A HA -0.095 4.122 4.320 -0.171 0.000 0.219 162 A C 1.533 179.108 177.584 -0.014 0.000 1.156 162 A CA 0.948 52.967 52.037 -0.030 0.000 0.671 162 A CB -0.205 18.782 19.000 -0.023 0.000 0.794 162 A HN 0.559 nan 8.150 nan 0.000 0.459 163 M N 0.384 119.981 119.600 -0.004 0.000 2.493 163 M HA 0.066 4.443 4.480 -0.171 0.000 0.244 163 M C 1.679 178.004 176.300 0.041 0.000 1.182 163 M CA 0.251 55.569 55.300 0.030 0.000 0.981 163 M CB -0.721 31.903 32.600 0.039 0.000 1.551 163 M HN 0.376 nan 8.290 nan 0.000 0.476 164 V N -1.590 118.313 119.914 -0.019 0.000 2.568 164 V HA -0.172 3.845 4.120 -0.171 0.000 0.253 164 V C 1.183 177.321 176.094 0.073 0.000 1.072 164 V CA 1.787 64.044 62.300 -0.072 0.000 1.084 164 V CB -0.665 30.917 31.823 -0.401 0.000 0.676 164 V HN 0.287 nan 8.190 nan 0.000 0.469 165 D N -0.241 120.200 120.400 0.068 0.000 2.349 165 D HA 0.140 4.677 4.640 -0.171 0.000 0.214 165 D C 0.723 177.087 176.300 0.107 0.000 1.063 165 D CA 0.350 54.426 54.000 0.126 0.000 0.847 165 D CB 0.449 41.307 40.800 0.096 0.000 0.933 165 D HN 0.619 nan 8.370 nan 0.000 0.513 166 Q N 1.190 121.049 119.800 0.100 0.000 3.075 166 Q HA 0.214 4.451 4.340 -0.171 0.000 0.318 166 Q C -2.336 173.735 176.000 0.119 0.000 0.907 166 Q CA -1.209 54.655 55.803 0.101 0.000 0.882 166 Q CB 2.174 30.967 28.738 0.092 0.000 1.386 166 Q HN 0.099 nan 8.270 nan 0.000 0.408 170 A N 2.834 125.785 122.820 0.219 0.000 2.952 170 A HA -0.175 4.042 4.320 -0.171 0.000 0.252 170 A C -0.375 177.221 177.584 0.019 0.000 1.323 170 A CA 1.597 53.697 52.037 0.105 0.000 0.957 170 A CB -2.621 16.400 19.000 0.036 0.000 1.130 170 A HN 1.078 nan 8.150 nan 0.000 0.799 171 F N 0.443 120.410 119.950 0.028 0.000 2.923 171 F HA 0.319 4.745 4.527 -0.169 0.000 0.314 171 F C 1.732 177.580 175.800 0.080 0.000 1.196 171 F CA 0.633 58.650 58.000 0.028 0.000 1.320 171 F CB 0.249 39.273 39.000 0.040 0.000 0.953 171 F HN 0.182 nan 8.300 nan 0.000 0.505 172 S N 0.363 116.146 115.700 0.139 0.000 2.369 172 S HA -0.220 4.147 4.470 -0.171 0.000 0.225 172 S C 2.260 176.900 174.600 0.068 0.000 1.043 172 S CA 1.603 59.858 58.200 0.092 0.000 1.074 172 S CB -0.301 62.922 63.200 0.038 0.000 0.962 172 S HN 0.451 nan 8.310 nan 0.000 0.433 173 L N -0.345 120.896 121.223 0.030 0.000 2.056 173 L HA -0.125 4.112 4.340 -0.171 0.000 0.207 173 L C 2.332 179.210 176.870 0.014 0.000 1.078 173 L CA 1.579 56.420 54.840 0.001 0.000 0.749 173 L CB -0.568 41.472 42.059 -0.031 0.000 0.901 173 L HN 0.395 nan 8.230 nan 0.000 0.433 174 Y N 0.972 121.251 120.300 -0.034 0.000 2.114 174 Y HA -0.360 4.086 4.550 -0.174 0.000 0.282 174 Y C 2.502 178.465 175.900 0.104 0.000 1.165 174 Y CA 2.242 60.365 58.100 0.038 0.000 1.148 174 Y CB -0.508 38.032 38.460 0.134 0.000 0.972 174 Y HN 0.235 nan 8.280 nan 0.000 0.504 175 N N -0.253 118.437 118.700 -0.017 0.000 2.188 175 N HA -0.202 4.436 4.740 -0.171 0.000 0.184 175 N C 1.851 177.367 175.510 0.010 0.000 1.018 175 N CA 1.550 54.584 53.050 -0.027 0.000 0.858 175 N CB -0.173 38.423 38.487 0.181 0.000 0.989 175 N HN 0.471 nan 8.380 nan 0.000 0.426 176 M N 0.273 119.870 119.600 -0.004 0.000 2.108 176 M HA -0.105 4.272 4.480 -0.171 0.000 0.261 176 M C 2.335 178.613 176.300 -0.037 0.000 1.066 176 M CA 1.878 57.169 55.300 -0.015 0.000 1.107 176 M CB -0.532 32.048 32.600 -0.033 0.000 1.356 176 M HN 0.226 nan 8.290 nan 0.000 0.406 177 G N 0.225 108.961 108.800 -0.106 0.000 2.418 177 G HA2 -0.179 3.678 3.960 -0.171 0.000 0.217 177 G HA3 -0.179 3.678 3.960 -0.171 0.000 0.217 177 G C 1.654 176.464 174.900 -0.151 0.000 1.158 177 G CA 0.669 45.697 45.100 -0.120 0.000 0.771 177 G HN 0.232 nan 8.290 nan 0.000 0.545 178 K N 0.217 120.449 120.400 -0.279 0.000 2.097 178 K HA -0.060 4.157 4.320 -0.171 0.000 0.206 178 K C 2.093 178.594 176.600 -0.164 0.000 1.049 178 K CA 1.124 57.255 56.287 -0.259 0.000 0.933 178 K CB -0.594 31.666 32.500 -0.400 0.000 0.717 178 K HN 0.461 nan 8.250 nan 0.000 0.442 179 H N 0.446 119.437 119.070 -0.132 0.000 2.353 179 H HA -0.035 4.421 4.556 -0.167 0.000 0.300 179 H C 1.921 177.207 175.328 -0.070 0.000 1.090 179 H CA 1.776 57.776 56.048 -0.080 0.000 1.327 179 H CB -0.003 29.720 29.762 -0.064 0.000 1.383 179 H HN 0.276 nan 8.280 nan 0.000 0.508 180 A N 0.390 123.237 122.820 0.045 0.000 1.933 180 A HA -0.154 4.063 4.320 -0.171 0.000 0.218 180 A C 2.209 179.781 177.584 -0.020 0.000 1.175 180 A CA 1.433 53.467 52.037 -0.005 0.000 0.628 180 A CB -0.662 18.316 19.000 -0.037 0.000 0.814 180 A HN 0.363 nan 8.150 nan 0.000 0.444 181 L N -0.112 121.089 121.223 -0.037 0.000 2.093 181 L HA -0.089 4.149 4.340 -0.171 0.000 0.208 181 L C 2.383 179.232 176.870 -0.035 0.000 1.085 181 L CA 1.632 56.450 54.840 -0.037 0.000 0.755 181 L CB -0.465 41.561 42.059 -0.056 0.000 0.904 181 L HN 0.167 nan 8.230 nan 0.000 0.435 182 V N -0.068 119.816 119.914 -0.050 0.000 2.287 182 V HA -0.245 3.773 4.120 -0.171 0.000 0.248 182 V C 2.636 178.722 176.094 -0.014 0.000 1.053 182 V CA 1.824 64.098 62.300 -0.043 0.000 1.027 182 V CB -1.748 30.035 31.823 -0.066 0.000 0.646 182 V HN 0.606 nan 8.190 nan 0.000 0.447 183 G N 0.086 108.885 108.800 -0.000 0.000 2.491 183 G HA2 -0.313 3.544 3.960 -0.171 0.000 0.218 183 G HA3 -0.313 3.544 3.960 -0.171 0.000 0.218 183 G C 1.591 176.496 174.900 0.008 0.000 1.180 183 G CA 1.407 46.510 45.100 0.005 0.000 0.774 183 G HN 0.441 nan 8.290 nan 0.000 0.562 184 L N 0.953 122.183 121.223 0.011 0.000 2.012 184 L HA -0.050 4.187 4.340 -0.171 0.000 0.210 184 L C 2.936 179.822 176.870 0.027 0.000 1.073 184 L CA 2.820 57.684 54.840 0.040 0.000 0.748 184 L CB -1.138 40.956 42.059 0.060 0.000 0.891 184 L HN 0.224 nan 8.230 nan 0.000 0.431 185 T N -0.547 114.009 114.554 0.003 0.000 2.684 185 T HA -0.242 4.005 4.350 -0.171 0.000 0.267 185 T C 1.812 176.509 174.700 -0.004 0.000 1.036 185 T CA 1.999 64.092 62.100 -0.010 0.000 1.148 185 T CB -0.216 68.638 68.868 -0.023 0.000 0.863 185 T HN 0.524 nan 8.240 nan 0.000 0.436 186 Q N 0.450 120.250 119.800 0.000 0.000 2.049 186 Q HA -0.003 4.234 4.340 -0.171 0.000 0.198 186 Q C 2.832 178.839 176.000 0.012 0.000 0.971 186 Q CA 1.275 57.079 55.803 0.003 0.000 0.833 186 Q CB -0.202 28.538 28.738 0.003 0.000 0.896 186 Q HN 0.362 nan 8.270 nan 0.000 0.434 187 S N 0.913 116.627 115.700 0.022 0.000 2.370 187 S HA -0.173 4.194 4.470 -0.171 0.000 0.226 187 S C 2.055 176.682 174.600 0.045 0.000 1.033 187 S CA 1.162 59.383 58.200 0.035 0.000 1.011 187 S CB -0.273 62.953 63.200 0.044 0.000 0.852 187 S HN 0.490 nan 8.310 nan 0.000 0.457 188 A N 1.335 124.182 122.820 0.045 0.000 1.930 188 A HA 0.216 4.433 4.320 -0.171 0.000 0.217 188 A C 2.333 179.935 177.584 0.031 0.000 1.175 188 A CA 1.527 53.589 52.037 0.042 0.000 0.627 188 A CB -1.003 18.015 19.000 0.030 0.000 0.815 188 A HN 0.498 nan 8.150 nan 0.000 0.443 189 A N -0.063 122.765 122.820 0.014 0.000 1.883 189 A HA -0.104 4.113 4.320 -0.171 0.000 0.217 189 A C 2.175 179.767 177.584 0.014 0.000 1.186 189 A CA 1.643 53.682 52.037 0.003 0.000 0.624 189 A CB -0.649 18.342 19.000 -0.015 0.000 0.822 189 A HN 0.466 nan 8.150 nan 0.000 0.444 190 L N -1.100 120.134 121.223 0.018 0.000 2.017 190 L HA -0.196 4.041 4.340 -0.171 0.000 0.208 190 L C 2.698 179.595 176.870 0.046 0.000 1.073 190 L CA 1.993 56.846 54.840 0.021 0.000 0.745 190 L CB -0.390 41.681 42.059 0.020 0.000 0.894 190 L HN 0.594 nan 8.230 nan 0.000 0.432 191 E N 0.101 120.341 120.200 0.067 0.000 2.152 191 E HA -0.145 4.102 4.350 -0.171 0.000 0.192 191 E C 2.114 178.822 176.600 0.180 0.000 0.983 191 E CA 0.689 57.152 56.400 0.105 0.000 0.818 191 E CB 0.133 29.889 29.700 0.093 0.000 0.758 191 E HN 0.459 nan 8.360 nan 0.000 0.467 192 L N -0.052 121.265 121.223 0.158 0.000 2.529 192 L HA 0.212 4.449 4.340 -0.171 0.000 0.223 192 L C 2.368 179.378 176.870 0.233 0.000 1.113 192 L CA 0.281 55.264 54.840 0.239 0.000 0.861 192 L CB -0.071 42.062 42.059 0.123 0.000 1.012 192 L HN 0.149 nan 8.230 nan 0.000 0.461 193 A N 1.584 124.475 122.820 0.118 0.000 1.927 193 A HA -0.160 4.057 4.320 -0.171 0.000 0.220 193 A C -0.052 177.553 177.584 0.036 0.000 1.185 193 A CA 1.794 53.863 52.037 0.054 0.000 0.639 193 A CB -1.735 17.265 19.000 -0.000 0.000 0.820 193 A HN 0.292 nan 8.150 nan 0.000 0.451 194 P HA -0.123 nan 4.420 nan 0.000 0.220 194 P C 0.384 177.528 177.300 -0.259 0.000 1.148 194 P CA 1.000 64.000 63.100 -0.167 0.000 0.803 194 P CB -0.212 31.311 31.700 -0.295 0.000 0.782 195 Y N -1.386 118.924 120.300 0.017 0.000 2.490 195 Y HA 0.363 4.809 4.550 -0.173 0.000 0.281 195 Y C 1.843 177.763 175.900 0.032 0.000 1.174 195 Y CA 0.359 58.473 58.100 0.023 0.000 1.295 195 Y CB -0.755 37.724 38.460 0.031 0.000 1.062 195 Y HN -0.023 nan 8.280 nan 0.000 0.522 196 G N 1.103 109.984 108.800 0.135 0.000 2.160 196 G HA2 -0.312 3.545 3.960 -0.171 0.000 0.251 196 G HA3 -0.312 3.545 3.960 -0.171 0.000 0.251 196 G C -0.071 174.903 174.900 0.124 0.000 1.008 196 G CA 0.115 45.275 45.100 0.099 0.000 0.724 196 G HN 0.382 nan 8.290 nan 0.000 0.514 197 I N 0.832 121.498 120.570 0.161 0.000 2.312 197 I HA 0.372 4.439 4.170 -0.171 0.000 0.290 197 I C 0.936 177.102 176.117 0.082 0.000 1.008 197 I CA -0.791 60.607 61.300 0.163 0.000 1.226 197 I CB 0.952 39.095 38.000 0.239 0.000 1.371 197 I HN 0.033 nan 8.210 nan 0.000 0.468 198 R N 4.896 125.419 120.500 0.037 0.000 2.459 198 R HA 0.665 4.902 4.340 -0.171 0.000 0.281 198 R C -1.029 175.246 176.300 -0.042 0.000 1.050 198 R CA -0.648 55.443 56.100 -0.014 0.000 1.055 198 R CB 1.613 31.891 30.300 -0.037 0.000 1.045 198 R HN 0.332 nan 8.270 nan 0.000 0.495 199 V N 3.187 123.072 119.914 -0.048 0.000 2.524 199 V HA 0.350 4.367 4.120 -0.171 0.000 0.297 199 V C -0.609 175.453 176.094 -0.055 0.000 1.035 199 V CA -0.931 61.330 62.300 -0.063 0.000 0.867 199 V CB 1.510 33.304 31.823 -0.047 0.000 1.004 199 V HN 0.799 nan 8.190 nan 0.000 0.426 200 N N 2.079 120.742 118.700 -0.062 0.000 2.629 200 N HA 0.790 5.427 4.740 -0.171 0.000 0.279 200 N C -0.319 175.165 175.510 -0.043 0.000 1.344 200 N CA -0.381 52.643 53.050 -0.044 0.000 0.789 200 N CB 2.883 41.345 38.487 -0.041 0.000 1.508 200 N HN 0.811 nan 8.380 nan 0.000 0.516 201 G N -0.606 108.178 108.800 -0.027 0.000 2.574 201 G HA2 0.594 4.451 3.960 -0.171 0.000 0.299 201 G HA3 0.594 4.451 3.960 -0.171 0.000 0.299 201 G C -1.436 173.456 174.900 -0.012 0.000 1.298 201 G CA -0.331 44.752 45.100 -0.028 0.000 0.952 201 G HN 0.249 nan 8.290 nan 0.000 0.477 202 V N 0.512 120.416 119.914 -0.018 0.000 2.444 202 V HA 0.683 4.701 4.120 -0.171 0.000 0.294 202 V C 0.135 176.215 176.094 -0.024 0.000 1.022 202 V CA -0.710 61.584 62.300 -0.010 0.000 0.850 202 V CB 1.533 33.352 31.823 -0.006 0.000 0.992 202 V HN 1.148 nan 8.190 nan 0.000 0.426 203 A N 7.399 130.204 122.820 -0.024 0.000 2.511 203 A HA 0.802 5.019 4.320 -0.171 0.000 0.340 203 A C -2.709 174.853 177.584 -0.036 0.000 1.396 203 A CA -1.627 50.390 52.037 -0.034 0.000 0.887 203 A CB 0.395 19.372 19.000 -0.037 0.000 1.145 203 A HN 0.592 nan 8.150 nan 0.000 0.497 204 P HA 0.240 nan 4.420 nan 0.000 0.272 204 P C 0.987 178.246 177.300 -0.068 0.000 1.223 204 P CA 0.290 63.354 63.100 -0.059 0.000 0.784 204 P CB 1.212 32.864 31.700 -0.079 0.000 0.923 205 G N 0.772 109.533 108.800 -0.066 0.000 2.722 205 G HA2 0.187 4.045 3.960 -0.171 0.000 0.201 205 G HA3 0.187 4.045 3.960 -0.171 0.000 0.201 205 G C -0.554 174.268 174.900 -0.129 0.000 1.926 205 G CA -0.027 45.033 45.100 -0.066 0.000 0.872 205 G HN 0.422 nan 8.290 nan 0.000 0.581 206 V N 1.057 120.905 119.914 -0.109 0.000 2.350 206 V HA 0.550 4.567 4.120 -0.171 0.000 0.276 206 V C 0.379 176.404 176.094 -0.114 0.000 1.028 206 V CA -0.207 61.994 62.300 -0.166 0.000 0.860 206 V CB 0.870 32.618 31.823 -0.125 0.000 0.990 206 V HN 0.568 nan 8.190 nan 0.000 0.453 207 S N 4.529 120.143 115.700 -0.144 0.000 3.617 207 S HA 0.574 4.941 4.470 -0.171 0.000 0.220 207 S C 0.047 174.578 174.600 -0.116 0.000 1.040 207 S CA -0.667 57.470 58.200 -0.106 0.000 1.454 207 S CB 0.401 63.544 63.200 -0.097 0.000 1.045 207 S HN 0.533 nan 8.310 nan 0.000 0.658 208 L N 2.798 123.959 121.223 -0.104 0.000 2.615 208 L HA 0.115 4.352 4.340 -0.171 0.000 0.271 208 L C -0.432 176.362 176.870 -0.127 0.000 1.183 208 L CA -0.107 54.678 54.840 -0.091 0.000 0.933 208 L CB -0.474 41.542 42.059 -0.072 0.000 1.199 208 L HN 0.458 nan 8.230 nan 0.000 0.487 209 L N 5.882 127.042 121.223 -0.105 0.000 2.464 209 L HA 0.232 4.469 4.340 -0.171 0.000 0.264 209 L C -1.752 175.067 176.870 -0.086 0.000 1.199 209 L CA -1.627 53.140 54.840 -0.122 0.000 0.818 209 L CB -0.120 41.899 42.059 -0.066 0.000 1.102 209 L HN 0.410 nan 8.230 nan 0.000 0.473 210 P HA -0.057 nan 4.420 nan 0.000 0.265 210 P C 0.820 178.122 177.300 0.003 0.000 1.193 210 P CA -0.211 62.875 63.100 -0.023 0.000 0.765 210 P CB 0.487 32.202 31.700 0.026 0.000 0.823 211 V N 1.317 121.236 119.914 0.009 0.000 2.469 211 V HA -0.230 3.788 4.120 -0.171 0.000 0.251 211 V C 1.694 177.802 176.094 0.023 0.000 1.064 211 V CA 2.047 64.354 62.300 0.012 0.000 1.066 211 V CB -1.926 29.904 31.823 0.012 0.000 0.667 211 V HN 0.528 nan 8.190 nan 0.000 0.461 212 A N -0.659 122.181 122.820 0.034 0.000 2.275 212 A HA 0.407 4.624 4.320 -0.171 0.000 0.212 212 A C 1.271 178.884 177.584 0.049 0.000 1.201 212 A CA 0.137 52.198 52.037 0.039 0.000 0.843 212 A CB -0.365 18.661 19.000 0.044 0.000 0.873 212 A HN 0.607 nan 8.150 nan 0.000 0.492 213 M N 1.223 120.855 119.600 0.053 0.000 2.219 213 M HA 0.374 4.752 4.480 -0.171 0.000 0.353 213 M C 0.725 177.060 176.300 0.060 0.000 1.304 213 M CA -0.031 55.310 55.300 0.069 0.000 1.115 213 M CB 0.536 33.180 32.600 0.074 0.000 1.664 213 M HN 0.302 nan 8.290 nan 0.000 0.459 214 G N 2.816 111.655 108.800 0.064 0.000 2.594 214 G HA2 0.029 3.886 3.960 -0.171 0.000 0.243 214 G HA3 0.029 3.886 3.960 -0.171 0.000 0.243 214 G C 0.288 175.221 174.900 0.056 0.000 1.229 214 G CA -0.379 44.752 45.100 0.052 0.000 0.843 214 G HN 0.951 nan 8.290 nan 0.000 0.578 215 E N -0.120 120.105 120.200 0.042 0.000 2.077 215 E HA -0.155 4.092 4.350 -0.171 0.000 0.193 215 E C 2.157 178.784 176.600 0.045 0.000 0.989 215 E CA 1.503 57.927 56.400 0.041 0.000 0.800 215 E CB -0.014 29.703 29.700 0.028 0.000 0.746 215 E HN 0.576 nan 8.360 nan 0.000 0.452 216 E N 0.818 121.041 120.200 0.038 0.000 2.110 216 E HA -0.213 4.035 4.350 -0.171 0.000 0.193 216 E C 1.863 178.488 176.600 0.043 0.000 0.988 216 E CA 1.631 58.050 56.400 0.031 0.000 0.804 216 E CB -0.219 29.493 29.700 0.019 0.000 0.745 216 E HN 0.453 nan 8.360 nan 0.000 0.458 217 E N -0.028 120.214 120.200 0.070 0.000 2.106 217 E HA -0.168 4.079 4.350 -0.171 0.000 0.192 217 E C 1.851 178.569 176.600 0.197 0.000 0.984 217 E CA 0.912 57.380 56.400 0.113 0.000 0.806 217 E CB 0.048 29.835 29.700 0.145 0.000 0.750 217 E HN 0.168 nan 8.360 nan 0.000 0.458 218 K N 0.542 121.042 120.400 0.166 0.000 2.020 218 K HA -0.184 4.033 4.320 -0.171 0.000 0.212 218 K C 1.845 178.543 176.600 0.164 0.000 1.050 218 K CA 1.682 58.075 56.287 0.176 0.000 0.929 218 K CB -0.126 32.431 32.500 0.095 0.000 0.714 218 K HN 0.139 nan 8.250 nan 0.000 0.443 219 D N 0.614 121.069 120.400 0.091 0.000 2.178 219 D HA -0.162 4.375 4.640 -0.171 0.000 0.201 219 D C 1.750 178.066 176.300 0.027 0.000 0.980 219 D CA 1.016 55.049 54.000 0.055 0.000 0.842 219 D CB -0.054 40.762 40.800 0.027 0.000 0.948 219 D HN 0.215 nan 8.370 nan 0.000 0.472 220 K N -0.298 120.096 120.400 -0.011 0.000 2.063 220 K HA -0.181 4.036 4.320 -0.171 0.000 0.208 220 K C 2.075 178.545 176.600 -0.217 0.000 1.048 220 K CA 1.217 57.417 56.287 -0.146 0.000 0.928 220 K CB -0.204 32.156 32.500 -0.232 0.000 0.713 220 K HN 0.161 nan 8.250 nan 0.000 0.442 221 W N 0.853 122.146 121.300 -0.012 0.000 2.407 221 W HA 0.004 4.562 4.660 -0.170 0.000 0.305 221 W C 2.410 178.915 176.519 -0.023 0.000 1.196 221 W CA 0.848 58.181 57.345 -0.020 0.000 1.311 221 W CB -0.059 29.387 29.460 -0.025 0.000 1.135 221 W HN 0.031 nan 8.180 nan 0.000 0.514 222 R N 0.241 120.865 120.500 0.206 0.000 2.103 222 R HA -0.150 4.087 4.340 -0.171 0.000 0.242 222 R C 2.068 178.404 176.300 0.059 0.000 1.142 222 R CA 1.565 57.731 56.100 0.111 0.000 0.960 222 R CB -0.529 29.816 30.300 0.075 0.000 0.858 222 R HN 0.167 nan 8.270 nan 0.000 0.439 223 R N 0.664 121.179 120.500 0.025 0.000 2.237 223 R HA -0.065 4.172 4.340 -0.171 0.000 0.219 223 R C 1.737 178.026 176.300 -0.018 0.000 1.080 223 R CA 0.936 57.031 56.100 -0.007 0.000 0.995 223 R CB 0.020 30.300 30.300 -0.032 0.000 0.875 223 R HN 0.230 nan 8.270 nan 0.000 0.462 224 K N 0.221 120.615 120.400 -0.010 0.000 2.366 224 K HA 0.038 4.255 4.320 -0.171 0.000 0.198 224 K C 0.267 176.874 176.600 0.013 0.000 1.044 224 K CA 0.391 56.669 56.287 -0.016 0.000 0.973 224 K CB 0.416 32.908 32.500 -0.012 0.000 0.767 224 K HN -0.071 nan 8.250 nan 0.000 0.475 225 V N 3.168 123.102 119.914 0.034 0.000 2.427 225 V HA 0.044 4.061 4.120 -0.171 0.000 0.268 225 V C -1.711 174.387 176.094 0.007 0.000 1.046 225 V CA -1.232 61.086 62.300 0.030 0.000 0.970 225 V CB 1.083 32.930 31.823 0.039 0.000 1.001 225 V HN 0.019 nan 8.190 nan 0.000 0.476 226 P HA -0.110 nan 4.420 nan 0.000 0.215 226 P C 0.559 177.856 177.300 -0.006 0.000 1.153 226 P CA 0.651 63.745 63.100 -0.010 0.000 0.853 226 P CB 0.200 31.892 31.700 -0.013 0.000 0.788 227 L N -0.321 120.900 121.223 -0.003 0.000 2.375 227 L HA 0.446 4.683 4.340 -0.171 0.000 0.276 227 L C 1.130 177.999 176.870 -0.003 0.000 1.162 227 L CA 0.450 55.287 54.840 -0.005 0.000 0.991 227 L CB -1.140 40.915 42.059 -0.007 0.000 1.315 227 L HN 0.300 nan 8.230 nan 0.000 0.431 228 G N 2.684 111.483 108.800 -0.003 0.000 2.195 228 G HA2 -0.282 3.575 3.960 -0.171 0.000 0.246 228 G HA3 -0.282 3.575 3.960 -0.171 0.000 0.246 228 G C 0.619 175.521 174.900 0.003 0.000 0.984 228 G CA -0.025 45.075 45.100 -0.001 0.000 0.633 228 G HN 0.561 nan 8.290 nan 0.000 0.525 229 R N -0.887 119.616 120.500 0.006 0.000 3.416 229 R HA -0.208 4.029 4.340 -0.171 0.000 0.263 229 R C 0.692 177.004 176.300 0.019 0.000 1.053 229 R CA 2.037 58.144 56.100 0.011 0.000 0.705 229 R CB -2.300 28.002 30.300 0.004 0.000 1.124 229 R HN 1.330 nan 8.270 nan 0.000 0.444 230 R N -0.889 119.623 120.500 0.020 0.000 2.710 230 R HA 0.347 4.584 4.340 -0.171 0.000 0.270 230 R C -0.299 176.012 176.300 0.019 0.000 1.021 230 R CA -1.174 54.939 56.100 0.021 0.000 0.889 230 R CB 1.388 31.695 30.300 0.011 0.000 1.243 230 R HN 0.036 nan 8.270 nan 0.000 0.464 231 E N 1.840 122.048 120.200 0.015 0.000 2.374 231 E HA 0.315 4.562 4.350 -0.171 0.000 0.260 231 E C -0.422 176.169 176.600 -0.015 0.000 1.101 231 E CA -0.368 56.030 56.400 -0.003 0.000 0.907 231 E CB 0.970 30.660 29.700 -0.018 0.000 1.014 231 E HN 0.654 nan 8.360 nan 0.000 0.427 232 A N 2.347 125.151 122.820 -0.027 0.000 2.462 232 A HA 0.224 4.441 4.320 -0.171 0.000 0.243 232 A C 0.577 178.143 177.584 -0.029 0.000 1.076 232 A CA 0.118 52.138 52.037 -0.028 0.000 0.773 232 A CB -0.135 18.844 19.000 -0.034 0.000 1.010 232 A HN 0.737 nan 8.150 nan 0.000 0.493 233 S N 1.743 117.430 115.700 -0.022 0.000 2.593 233 S HA 0.419 4.786 4.470 -0.171 0.000 0.269 233 S C 1.296 175.882 174.600 -0.024 0.000 1.334 233 S CA -0.148 58.039 58.200 -0.021 0.000 1.015 233 S CB 1.091 64.283 63.200 -0.014 0.000 0.912 233 S HN 1.604 nan 8.310 nan 0.000 0.541 234 A N 0.843 123.649 122.820 -0.023 0.000 1.933 234 A HA -0.107 4.110 4.320 -0.171 0.000 0.218 234 A C 2.126 179.701 177.584 -0.016 0.000 1.175 234 A CA 1.697 53.720 52.037 -0.023 0.000 0.628 234 A CB -1.188 17.800 19.000 -0.021 0.000 0.814 234 A HN 1.017 nan 8.150 nan 0.000 0.444 235 E N -0.361 119.832 120.200 -0.011 0.000 2.118 235 E HA -0.274 3.973 4.350 -0.171 0.000 0.195 235 E C 2.157 178.754 176.600 -0.005 0.000 0.992 235 E CA 1.498 57.895 56.400 -0.005 0.000 0.804 235 E CB -0.142 29.558 29.700 -0.001 0.000 0.741 235 E HN 0.780 nan 8.360 nan 0.000 0.458 236 Q N -0.202 119.592 119.800 -0.010 0.000 2.124 236 Q HA -0.170 4.067 4.340 -0.171 0.000 0.202 236 Q C 2.187 178.180 176.000 -0.011 0.000 0.977 236 Q CA 1.136 56.932 55.803 -0.012 0.000 0.850 236 Q CB 0.022 28.750 28.738 -0.016 0.000 0.901 236 Q HN 0.366 nan 8.270 nan 0.000 0.429 237 I N 0.623 121.184 120.570 -0.016 0.000 2.202 237 I HA -0.205 3.862 4.170 -0.171 0.000 0.242 237 I C 2.354 178.467 176.117 -0.007 0.000 1.091 237 I CA 1.290 62.580 61.300 -0.016 0.000 1.368 237 I CB -1.631 36.352 38.000 -0.027 0.000 1.058 237 I HN 0.117 nan 8.210 nan 0.000 0.410 238 A N 0.632 123.448 122.820 -0.006 0.000 1.940 238 A HA -0.231 3.986 4.320 -0.171 0.000 0.219 238 A C 2.005 179.597 177.584 0.014 0.000 1.176 238 A CA 1.941 53.977 52.037 -0.002 0.000 0.631 238 A CB -0.643 18.356 19.000 -0.002 0.000 0.814 238 A HN 0.369 nan 8.150 nan 0.000 0.446 239 D N 0.041 120.452 120.400 0.018 0.000 2.123 239 D HA -0.105 4.432 4.640 -0.171 0.000 0.196 239 D C 2.233 178.574 176.300 0.069 0.000 0.992 239 D CA 1.594 55.616 54.000 0.035 0.000 0.833 239 D CB -0.360 40.450 40.800 0.016 0.000 0.954 239 D HN 0.449 nan 8.370 nan 0.000 0.455 240 A N 0.554 123.408 122.820 0.056 0.000 1.898 240 A HA -0.103 4.115 4.320 -0.171 0.000 0.216 240 A C 2.563 180.223 177.584 0.127 0.000 1.181 240 A CA 1.038 53.137 52.037 0.103 0.000 0.620 240 A CB -0.659 18.374 19.000 0.054 0.000 0.819 240 A HN 0.134 nan 8.150 nan 0.000 0.442 241 V N 0.025 119.970 119.914 0.052 0.000 2.255 241 V HA -0.287 3.730 4.120 -0.171 0.000 0.247 241 V C 2.374 178.473 176.094 0.008 0.000 1.051 241 V CA 2.152 64.459 62.300 0.011 0.000 1.018 241 V CB -0.774 31.033 31.823 -0.027 0.000 0.641 241 V HN 0.500 nan 8.190 nan 0.000 0.445 242 I N -0.607 119.982 120.570 0.032 0.000 2.286 242 I HA -0.213 3.854 4.170 -0.171 0.000 0.248 242 I C 2.145 178.313 176.117 0.085 0.000 1.115 242 I CA 1.380 62.702 61.300 0.037 0.000 1.392 242 I CB -0.808 37.224 38.000 0.053 0.000 1.065 242 I HN 0.359 nan 8.210 nan 0.000 0.418 243 F N 0.908 120.856 119.950 -0.003 0.000 2.069 243 F HA -0.222 4.303 4.527 -0.004 0.000 0.298 243 F C 2.222 178.027 175.800 0.009 0.000 1.113 243 F CA 1.753 59.757 58.000 0.007 0.000 1.214 243 F CB -0.586 38.416 39.000 0.004 0.000 0.978 243 F HN -0.038 nan 8.300 nan 0.000 0.474 244 L N 0.228 121.332 121.223 -0.198 0.000 2.131 244 L HA -0.157 4.080 4.340 -0.171 0.000 0.210 244 L C 2.457 179.185 176.870 -0.236 0.000 1.092 244 L CA 1.220 55.876 54.840 -0.307 0.000 0.759 244 L CB -0.749 41.254 42.059 -0.093 0.000 0.903 244 L HN 0.323 nan 8.230 nan 0.000 0.435 245 V N -3.635 116.193 119.914 -0.144 0.000 3.129 245 V HA 0.034 4.051 4.120 -0.171 0.000 0.259 245 V C 1.448 177.517 176.094 -0.041 0.000 1.116 245 V CA 0.398 62.647 62.300 -0.085 0.000 1.127 245 V CB -0.605 31.165 31.823 -0.088 0.000 0.742 245 V HN 0.407 nan 8.190 nan 0.000 0.474 246 S N 0.627 116.271 115.700 -0.094 0.000 2.624 246 S HA 0.522 4.889 4.470 -0.171 0.000 0.263 246 S C 1.485 176.035 174.600 -0.084 0.000 1.287 246 S CA 0.161 58.332 58.200 -0.048 0.000 0.990 246 S CB 0.926 64.111 63.200 -0.026 0.000 0.950 246 S HN 0.640 nan 8.310 nan 0.000 0.561 247 G N 0.402 109.184 108.800 -0.029 0.000 2.470 247 G HA2 -0.101 3.757 3.960 -0.171 0.000 0.220 247 G HA3 -0.101 3.757 3.960 -0.171 0.000 0.220 247 G C 1.185 176.068 174.900 -0.029 0.000 1.121 247 G CA 0.599 45.687 45.100 -0.021 0.000 0.766 247 G HN 0.715 nan 8.290 nan 0.000 0.553 248 S N 0.146 115.823 115.700 -0.037 0.000 2.603 248 S HA 0.268 4.635 4.470 -0.171 0.000 0.229 248 S C 1.722 176.255 174.600 -0.111 0.000 0.972 248 S CA 0.641 58.853 58.200 0.019 0.000 0.935 248 S CB 0.141 63.461 63.200 0.199 0.000 0.769 248 S HN 0.572 nan 8.310 nan 0.000 0.536 249 A N 0.242 122.880 122.820 -0.304 0.000 2.610 249 A HA 0.284 4.501 4.320 -0.171 0.000 0.291 249 A C 1.400 178.902 177.584 -0.136 0.000 1.116 249 A CA -0.412 51.397 52.037 -0.379 0.000 0.963 249 A CB 0.197 18.701 19.000 -0.827 0.000 1.220 249 A HN 0.205 nan 8.150 nan 0.000 0.530 250 Q N -1.226 118.550 119.800 -0.040 0.000 2.364 250 Q HA -0.131 4.106 4.340 -0.171 0.000 0.207 250 Q C 0.750 176.803 176.000 0.089 0.000 0.970 250 Q CA 1.202 57.016 55.803 0.018 0.000 0.888 250 Q CB -0.195 28.566 28.738 0.038 0.000 0.951 250 Q HN 0.834 nan 8.270 nan 0.000 0.469 251 Y N 0.257 120.542 120.300 -0.025 0.000 2.457 251 Y HA 0.244 4.687 4.550 -0.179 0.000 0.263 251 Y C 0.348 176.244 175.900 -0.005 0.000 1.164 251 Y CA -0.396 57.700 58.100 -0.007 0.000 1.274 251 Y CB 0.546 39.010 38.460 0.007 0.000 1.097 251 Y HN -0.102 nan 8.280 nan 0.000 0.523 252 I N 0.989 121.562 120.570 0.004 0.000 2.312 252 I HA 0.241 4.308 4.170 -0.171 0.000 0.291 252 I C 0.095 176.164 176.117 -0.079 0.000 1.031 252 I CA -0.017 61.267 61.300 -0.028 0.000 1.293 252 I CB 1.079 39.078 38.000 -0.003 0.000 1.403 252 I HN -0.070 nan 8.210 nan 0.000 0.484 253 T N 3.601 118.099 114.554 -0.093 0.000 2.982 253 T HA 0.523 4.770 4.350 -0.171 0.000 0.321 253 T C 0.379 175.044 174.700 -0.058 0.000 1.229 253 T CA 0.280 62.333 62.100 -0.078 0.000 1.044 253 T CB 1.463 70.276 68.868 -0.091 0.000 1.184 253 T HN 0.937 nan 8.240 nan 0.000 0.477 254 G N 2.392 111.168 108.800 -0.039 0.000 2.153 254 G HA2 -0.210 3.647 3.960 -0.171 0.000 0.252 254 G HA3 -0.210 3.647 3.960 -0.171 0.000 0.252 254 G C 0.125 175.016 174.900 -0.014 0.000 0.994 254 G CA 0.471 45.556 45.100 -0.025 0.000 0.698 254 G HN 0.950 nan 8.290 nan 0.000 0.521 255 S N -0.400 115.295 115.700 -0.009 0.000 2.541 255 S HA 0.726 5.093 4.470 -0.171 0.000 0.283 255 S C 0.218 174.823 174.600 0.007 0.000 1.196 255 S CA -0.409 57.797 58.200 0.010 0.000 1.062 255 S CB 1.533 64.754 63.200 0.034 0.000 1.009 255 S HN 0.369 nan 8.310 nan 0.000 0.502 256 I N 3.255 123.830 120.570 0.007 0.000 2.382 256 I HA 0.370 4.438 4.170 -0.171 0.000 0.285 256 I C -0.717 175.406 176.117 0.011 0.000 1.007 256 I CA -0.330 60.971 61.300 0.001 0.000 1.142 256 I CB 1.051 39.040 38.000 -0.018 0.000 1.289 256 I HN 0.455 nan 8.210 nan 0.000 0.453 257 I N 6.805 127.389 120.570 0.023 0.000 2.312 257 I HA 0.202 4.269 4.170 -0.171 0.000 0.291 257 I C 0.343 176.464 176.117 0.006 0.000 1.031 257 I CA -0.578 60.738 61.300 0.028 0.000 1.293 257 I CB 0.448 38.483 38.000 0.058 0.000 1.403 257 I HN 0.452 nan 8.210 nan 0.000 0.484 258 K N 5.207 125.606 120.400 -0.003 0.000 2.401 258 K HA 0.292 4.509 4.320 -0.171 0.000 0.278 258 K C -0.547 176.045 176.600 -0.013 0.000 1.018 258 K CA -0.163 56.117 56.287 -0.011 0.000 0.981 258 K CB 1.190 33.684 32.500 -0.010 0.000 0.933 258 K HN 0.365 nan 8.250 nan 0.000 0.477 259 V N 4.049 123.952 119.914 -0.018 0.000 2.313 259 V HA 0.043 4.060 4.120 -0.171 0.000 0.262 259 V C -0.274 175.806 176.094 -0.024 0.000 1.011 259 V CA -0.450 61.837 62.300 -0.021 0.000 0.858 259 V CB 0.437 32.248 31.823 -0.021 0.000 1.104 259 V HN 0.921 nan 8.190 nan 0.000 0.456 260 D N 1.412 121.801 120.400 -0.019 0.000 2.525 260 D HA 0.144 4.681 4.640 -0.171 0.000 0.231 260 D C 1.362 177.658 176.300 -0.006 0.000 1.216 260 D CA 0.471 54.462 54.000 -0.015 0.000 0.813 260 D CB 0.735 41.529 40.800 -0.011 0.000 1.108 260 D HN 0.618 nan 8.370 nan 0.000 0.524 261 G N 0.631 109.426 108.800 -0.009 0.000 2.233 261 G HA2 -0.099 3.758 3.960 -0.171 0.000 0.270 261 G HA3 -0.099 3.758 3.960 -0.171 0.000 0.270 261 G C 1.278 176.177 174.900 -0.001 0.000 1.011 261 G CA 0.833 45.929 45.100 -0.005 0.000 0.762 261 G HN 1.444 nan 8.290 nan 0.000 0.511 262 G N -1.806 106.993 108.800 -0.001 0.000 2.179 262 G HA2 -0.177 3.680 3.960 -0.171 0.000 0.260 262 G HA3 -0.177 3.680 3.960 -0.171 0.000 0.260 262 G C 1.192 176.097 174.900 0.008 0.000 0.977 262 G CA 1.042 46.143 45.100 0.001 0.000 0.641 262 G HN 1.575 nan 8.290 nan 0.000 0.533 263 L N 2.156 123.388 121.223 0.017 0.000 2.043 263 L HA -0.043 4.195 4.340 -0.171 0.000 0.212 263 L C 2.924 179.815 176.870 0.037 0.000 1.075 263 L CA 3.435 58.296 54.840 0.035 0.000 0.752 263 L CB -0.634 41.460 42.059 0.058 0.000 0.891 263 L HN 0.835 nan 8.230 nan 0.000 0.432 264 S N -1.621 114.097 115.700 0.030 0.000 2.474 264 S HA -0.091 4.276 4.470 -0.171 0.000 0.235 264 S C 1.817 176.436 174.600 0.032 0.000 0.997 264 S CA 0.977 59.197 58.200 0.034 0.000 0.949 264 S CB -0.752 62.462 63.200 0.024 0.000 0.766 264 S HN 0.530 nan 8.310 nan 0.000 0.517 265 L N 1.290 122.527 121.223 0.022 0.000 2.554 265 L HA 0.245 4.482 4.340 -0.171 0.000 0.226 265 L C 0.073 176.954 176.870 0.018 0.000 1.137 265 L CA -0.061 54.793 54.840 0.023 0.000 0.863 265 L CB -0.131 41.937 42.059 0.015 0.000 0.985 265 L HN 0.186 nan 8.230 nan 0.000 0.451 266 V N 0.869 120.781 119.914 -0.004 0.000 2.385 266 V HA 0.061 4.078 4.120 -0.171 0.000 0.269 266 V C 0.190 176.254 176.094 -0.051 0.000 1.043 266 V CA -0.776 61.481 62.300 -0.071 0.000 0.906 266 V CB 0.343 32.115 31.823 -0.085 0.000 0.995 266 V HN 0.385 nan 8.190 nan 0.000 0.467 267 H N 3.693 122.770 119.070 0.013 0.000 2.745 267 H HA 0.650 5.103 4.556 -0.171 0.000 0.373 267 H C 0.466 175.798 175.328 0.005 0.000 1.226 267 H CA 0.091 56.146 56.048 0.012 0.000 1.435 267 H CB 0.405 30.172 29.762 0.009 0.000 1.461 267 H HN 0.712 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.956 122.820 0.227 0.000 2.254 268 A HA 0.000 4.217 4.320 -0.171 0.000 0.244 268 A CA 0.000 52.120 52.037 0.138 0.000 0.836 268 A CB 0.000 19.058 19.000 0.096 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486