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 3bmo_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 QKGTXXXXTS DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF 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 0.000 176.536 176.600 -0.106 0.000 1.382 2 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 2 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 3 A N 4.825 127.565 122.820 -0.133 0.000 2.388 3 A HA 0.654 4.881 4.320 -0.154 0.000 0.257 3 A C -2.215 175.226 177.584 -0.239 0.000 1.095 3 A CA -1.019 50.892 52.037 -0.211 0.000 0.791 3 A CB 0.033 18.896 19.000 -0.228 0.000 1.029 3 A HN 0.405 nan 8.150 nan 0.000 0.489 4 P HA 0.449 nan 4.420 nan 0.000 0.274 4 P C -0.584 176.588 177.300 -0.213 0.000 1.256 4 P CA -0.078 62.840 63.100 -0.303 0.000 0.795 4 P CB 1.024 32.422 31.700 -0.502 0.000 1.038 5 A N -0.086 122.726 122.820 -0.014 0.000 2.435 5 A HA 0.760 4.988 4.320 -0.154 0.000 0.304 5 A C -1.108 176.593 177.584 0.195 0.000 1.064 5 A CA -0.616 51.435 52.037 0.023 0.000 0.727 5 A CB 1.522 20.497 19.000 -0.041 0.000 1.284 5 A HN 0.598 nan 8.150 nan 0.000 0.415 6 A N 0.889 123.805 122.820 0.160 0.000 2.435 6 A HA 0.734 4.961 4.320 -0.154 0.000 0.304 6 A C -1.039 176.607 177.584 0.104 0.000 1.064 6 A CA -0.491 51.597 52.037 0.085 0.000 0.727 6 A CB 1.456 20.396 19.000 -0.099 0.000 1.284 6 A HN 1.233 nan 8.150 nan 0.000 0.415 7 V N 1.857 121.826 119.914 0.091 0.000 2.435 7 V HA 0.515 4.542 4.120 -0.154 0.000 0.290 7 V C -0.498 175.624 176.094 0.046 0.000 1.030 7 V CA -0.374 61.986 62.300 0.099 0.000 0.881 7 V CB 1.522 33.411 31.823 0.110 0.000 0.983 7 V HN 0.648 nan 8.190 nan 0.000 0.445 8 V N 3.975 123.932 119.914 0.073 0.000 2.407 8 V HA 0.425 4.452 4.120 -0.154 0.000 0.291 8 V C 0.338 176.504 176.094 0.120 0.000 1.018 8 V CA -0.607 61.725 62.300 0.055 0.000 0.842 8 V CB 2.023 33.870 31.823 0.040 0.000 0.996 8 V HN 1.005 nan 8.190 nan 0.000 0.426 9 T N 0.789 115.397 114.554 0.091 0.000 2.904 9 T HA 0.525 4.782 4.350 -0.154 0.000 0.290 9 T C 1.035 175.897 174.700 0.270 0.000 1.018 9 T CA 0.369 62.579 62.100 0.183 0.000 1.075 9 T CB 1.332 70.165 68.868 -0.057 0.000 0.986 9 T HN 1.997 nan 8.240 nan 0.000 0.523 10 G N 1.060 110.157 108.800 0.494 0.000 2.366 10 G HA2 -0.009 3.858 3.960 -0.154 0.000 0.299 10 G HA3 -0.009 3.858 3.960 -0.154 0.000 0.299 10 G C 0.614 175.604 174.900 0.149 0.000 1.020 10 G CA 0.023 45.273 45.100 0.251 0.000 1.026 10 G HN 1.566 nan 8.290 nan 0.000 0.512 11 A N -0.883 122.022 122.820 0.143 0.000 2.387 11 A HA 0.737 4.965 4.320 -0.154 0.000 0.234 11 A C 2.270 179.887 177.584 0.055 0.000 1.253 11 A CA 1.189 53.280 52.037 0.091 0.000 0.894 11 A CB -0.041 19.018 19.000 0.098 0.000 0.963 11 A HN 1.713 nan 8.150 nan 0.000 0.508 12 A N 0.144 122.995 122.820 0.052 0.000 1.969 12 A HA 0.114 4.342 4.320 -0.154 0.000 0.218 12 A C 1.092 178.670 177.584 -0.009 0.000 1.169 12 A CA 1.143 53.179 52.037 -0.001 0.000 0.635 12 A CB 0.035 19.019 19.000 -0.026 0.000 0.810 12 A HN 0.467 nan 8.150 nan 0.000 0.445 13 K N -2.856 117.549 120.400 0.009 0.000 2.495 13 K HA 0.598 4.825 4.320 -0.154 0.000 0.268 13 K C -0.065 176.537 176.600 0.004 0.000 1.008 13 K CA -1.056 55.231 56.287 0.001 0.000 0.882 13 K CB 1.853 34.355 32.500 0.003 0.000 1.443 13 K HN 0.243 nan 8.250 nan 0.000 0.447 14 R N -0.406 120.091 120.500 -0.004 0.000 3.878 14 R HA -0.299 3.949 4.340 -0.154 0.000 0.446 14 R C 1.427 177.721 176.300 -0.010 0.000 0.241 14 R CA 1.398 57.492 56.100 -0.010 0.000 1.411 14 R CB -1.505 28.788 30.300 -0.012 0.000 1.019 14 R HN 0.638 nan 8.270 nan 0.000 0.555 15 I N 0.457 121.018 120.570 -0.015 0.000 2.226 15 I HA -0.201 3.876 4.170 -0.154 0.000 0.245 15 I C 2.496 178.611 176.117 -0.004 0.000 1.100 15 I CA 1.914 63.204 61.300 -0.016 0.000 1.374 15 I CB -0.655 37.328 38.000 -0.028 0.000 1.057 15 I HN 0.779 nan 8.210 nan 0.000 0.413 16 G N 0.653 109.458 108.800 0.009 0.000 2.418 16 G HA2 -0.293 3.574 3.960 -0.154 0.000 0.217 16 G HA3 -0.293 3.574 3.960 -0.154 0.000 0.217 16 G C 1.747 176.658 174.900 0.020 0.000 1.158 16 G CA 0.829 45.943 45.100 0.023 0.000 0.771 16 G HN 0.314 nan 8.290 nan 0.000 0.545 17 R N 0.641 121.150 120.500 0.014 0.000 2.091 17 R HA 0.016 4.264 4.340 -0.154 0.000 0.238 17 R C 2.781 179.081 176.300 0.002 0.000 1.136 17 R CA 1.665 57.769 56.100 0.006 0.000 0.959 17 R CB -0.474 29.825 30.300 -0.003 0.000 0.856 17 R HN 0.255 nan 8.270 nan 0.000 0.437 18 A N 0.926 123.746 122.820 -0.001 0.000 1.933 18 A HA -0.116 4.111 4.320 -0.154 0.000 0.218 18 A C 2.157 179.740 177.584 -0.001 0.000 1.175 18 A CA 1.430 53.466 52.037 -0.002 0.000 0.628 18 A CB -0.446 18.551 19.000 -0.006 0.000 0.814 18 A HN 0.404 nan 8.150 nan 0.000 0.444 19 I N -0.423 120.143 120.570 -0.006 0.000 2.202 19 I HA -0.243 3.834 4.170 -0.154 0.000 0.242 19 I C 3.006 179.113 176.117 -0.017 0.000 1.091 19 I CA 0.964 62.253 61.300 -0.018 0.000 1.368 19 I CB -0.402 37.582 38.000 -0.026 0.000 1.058 19 I HN 0.345 nan 8.210 nan 0.000 0.410 20 A N 0.533 123.353 122.820 -0.000 0.000 1.892 20 A HA -0.191 4.036 4.320 -0.154 0.000 0.218 20 A C 2.441 180.051 177.584 0.044 0.000 1.188 20 A CA 2.089 54.137 52.037 0.017 0.000 0.631 20 A CB -1.081 17.935 19.000 0.027 0.000 0.822 20 A HN 0.254 nan 8.150 nan 0.000 0.447 21 V N -0.095 119.837 119.914 0.030 0.000 2.295 21 V HA -0.261 3.766 4.120 -0.154 0.000 0.246 21 V C 2.551 178.695 176.094 0.083 0.000 1.049 21 V CA 2.439 64.769 62.300 0.049 0.000 1.024 21 V CB -0.611 31.224 31.823 0.019 0.000 0.648 21 V HN 0.668 nan 8.190 nan 0.000 0.447 22 K N -0.316 120.112 120.400 0.046 0.000 2.057 22 K HA -0.104 4.123 4.320 -0.154 0.000 0.206 22 K C 2.137 178.768 176.600 0.051 0.000 1.050 22 K CA 1.257 57.570 56.287 0.044 0.000 0.935 22 K CB -0.177 32.335 32.500 0.021 0.000 0.715 22 K HN 0.363 nan 8.250 nan 0.000 0.439 23 L N 0.143 121.375 121.223 0.015 0.000 2.042 23 L HA -0.247 4.000 4.340 -0.154 0.000 0.210 23 L C 2.776 179.737 176.870 0.152 0.000 1.076 23 L CA 1.462 56.293 54.840 -0.015 0.000 0.749 23 L CB -0.694 41.236 42.059 -0.214 0.000 0.893 23 L HN 0.429 nan 8.230 nan 0.000 0.432 24 H N 0.417 119.518 119.070 0.051 0.000 2.353 24 H HA -0.173 4.289 4.556 -0.156 0.000 0.300 24 H C 2.162 177.520 175.328 0.051 0.000 1.090 24 H CA 1.823 57.904 56.048 0.055 0.000 1.327 24 H CB 0.207 29.983 29.762 0.025 0.000 1.383 24 H HN 0.450 nan 8.280 nan 0.000 0.508 25 Q N -0.491 119.381 119.800 0.119 0.000 2.226 25 Q HA -0.086 4.161 4.340 -0.154 0.000 0.204 25 Q C 1.892 177.902 176.000 0.016 0.000 0.975 25 Q CA 1.784 57.622 55.803 0.058 0.000 0.866 25 Q CB 0.152 28.935 28.738 0.075 0.000 0.915 25 Q HN 0.382 nan 8.270 nan 0.000 0.440 26 T N -1.377 113.210 114.554 0.055 0.000 3.088 26 T HA 0.113 4.371 4.350 -0.154 0.000 0.259 26 T C 1.088 175.797 174.700 0.015 0.000 1.122 26 T CA 0.845 62.989 62.100 0.073 0.000 1.095 26 T CB 0.358 69.327 68.868 0.169 0.000 0.930 26 T HN 0.587 nan 8.240 nan 0.000 0.508 27 G N 0.120 108.888 108.800 -0.054 0.000 2.192 27 G HA2 -0.179 3.688 3.960 -0.154 0.000 0.193 27 G HA3 -0.179 3.688 3.960 -0.154 0.000 0.193 27 G C -0.138 174.616 174.900 -0.244 0.000 0.999 27 G CA -0.769 44.225 45.100 -0.177 0.000 0.659 27 G HN 0.461 nan 8.290 nan 0.000 0.503 28 Y N 1.377 121.564 120.300 -0.187 0.000 2.336 28 Y HA 0.601 5.059 4.550 -0.153 0.000 0.331 28 Y C 1.490 177.243 175.900 -0.245 0.000 1.211 28 Y CA -0.210 57.782 58.100 -0.181 0.000 1.346 28 Y CB 0.560 38.957 38.460 -0.105 0.000 1.271 28 Y HN 0.101 nan 8.280 nan 0.000 0.538 29 R N 1.636 122.004 120.500 -0.219 0.000 2.441 29 R HA 0.556 4.803 4.340 -0.154 0.000 0.284 29 R C -1.048 175.075 176.300 -0.295 0.000 1.070 29 R CA -0.773 55.034 56.100 -0.488 0.000 1.047 29 R CB 0.863 30.390 30.300 -1.289 0.000 1.016 29 R HN 0.517 nan 8.270 nan 0.000 0.477 30 V N -0.747 119.118 119.914 -0.082 0.000 2.789 30 V HA 0.511 4.538 4.120 -0.154 0.000 0.311 30 V C -0.375 175.922 176.094 0.338 0.000 1.073 30 V CA -1.005 61.379 62.300 0.140 0.000 0.921 30 V CB 2.086 33.989 31.823 0.133 0.000 1.009 30 V HN 0.394 nan 8.190 nan 0.000 0.426 31 V N 5.682 125.785 119.914 0.315 0.000 2.364 31 V HA 0.433 4.460 4.120 -0.154 0.000 0.272 31 V C 0.167 176.380 176.094 0.198 0.000 1.036 31 V CA -0.172 62.289 62.300 0.268 0.000 0.880 31 V CB 1.110 33.071 31.823 0.230 0.000 0.991 31 V HN 0.794 nan 8.190 nan 0.000 0.460 32 I N 5.945 126.627 120.570 0.186 0.000 2.269 32 I HA 0.222 4.300 4.170 -0.154 0.000 0.293 32 I C 0.587 176.840 176.117 0.226 0.000 1.106 32 I CA -0.134 61.267 61.300 0.169 0.000 1.248 32 I CB 0.057 38.128 38.000 0.118 0.000 1.444 32 I HN 0.662 nan 8.210 nan 0.000 0.497 33 H N 8.063 127.223 119.070 0.150 0.000 2.582 33 H HA 0.275 4.737 4.556 -0.156 0.000 0.345 33 H C -1.428 174.026 175.328 0.211 0.000 1.104 33 H CA -0.009 56.116 56.048 0.128 0.000 1.390 33 H CB 1.093 30.888 29.762 0.055 0.000 1.461 33 H HN 0.557 nan 8.280 nan 0.000 0.551 34 Y N 2.047 121.796 120.300 -0.918 0.000 2.655 34 Y HA 0.270 4.726 4.550 -0.156 0.000 0.336 34 Y C 0.064 175.665 175.900 -0.498 0.000 1.154 34 Y CA -0.933 56.803 58.100 -0.607 0.000 1.055 34 Y CB 1.040 39.370 38.460 -0.215 0.000 1.295 34 Y HN 0.708 nan 8.280 nan 0.000 0.465 35 H N -0.024 118.920 119.070 -0.210 0.000 2.302 35 H HA 0.275 4.738 4.556 -0.155 0.000 0.252 35 H C 0.091 175.467 175.328 0.079 0.000 1.017 35 H CA 0.386 56.364 56.048 -0.116 0.000 1.404 35 H CB 0.608 30.382 29.762 0.021 0.000 1.394 35 H HN 0.710 nan 8.280 nan 0.000 0.560 36 N N 0.511 119.134 118.700 -0.128 0.000 2.388 36 N HA 0.018 4.665 4.740 -0.154 0.000 0.176 36 N C 0.178 175.716 175.510 0.047 0.000 1.062 36 N CA 0.288 53.263 53.050 -0.126 0.000 0.895 36 N CB 0.596 38.962 38.487 -0.201 0.000 1.018 36 N HN 0.051 nan 8.380 nan 0.000 0.456 37 S N 1.196 116.960 115.700 0.106 0.000 3.513 37 S HA 0.327 4.705 4.470 -0.154 0.000 0.209 37 S C 1.369 175.808 174.600 -0.269 0.000 1.446 37 S CA -0.370 57.809 58.200 -0.035 0.000 1.150 37 S CB 0.265 63.456 63.200 -0.016 0.000 1.266 37 S HN 0.310 nan 8.310 nan 0.000 0.502 38 A N 1.751 124.396 122.820 -0.291 0.000 1.902 38 A HA -0.161 4.066 4.320 -0.154 0.000 0.217 38 A C 2.063 179.395 177.584 -0.421 0.000 1.181 38 A CA 1.518 53.188 52.037 -0.611 0.000 0.623 38 A CB -0.393 18.503 19.000 -0.173 0.000 0.818 38 A HN 0.641 nan 8.150 nan 0.000 0.443 39 E N -0.157 119.909 120.200 -0.224 0.000 2.051 39 E HA -0.132 4.125 4.350 -0.154 0.000 0.192 39 E C 2.133 178.635 176.600 -0.164 0.000 0.991 39 E CA 1.136 57.442 56.400 -0.156 0.000 0.799 39 E CB -0.282 29.360 29.700 -0.097 0.000 0.748 39 E HN 0.519 nan 8.360 nan 0.000 0.449 40 A N 1.133 123.856 122.820 -0.162 0.000 1.933 40 A HA -0.094 4.133 4.320 -0.154 0.000 0.218 40 A C 2.387 179.873 177.584 -0.163 0.000 1.175 40 A CA 1.804 53.763 52.037 -0.130 0.000 0.628 40 A CB -0.776 18.167 19.000 -0.095 0.000 0.814 40 A HN 0.431 nan 8.150 nan 0.000 0.444 41 A N -0.569 122.081 122.820 -0.283 0.000 1.877 41 A HA -0.018 4.209 4.320 -0.154 0.000 0.216 41 A C 2.234 179.699 177.584 -0.198 0.000 1.186 41 A CA 1.838 53.703 52.037 -0.287 0.000 0.620 41 A CB -0.978 17.645 19.000 -0.629 0.000 0.822 41 A HN 0.395 nan 8.150 nan 0.000 0.443 42 V N -0.491 119.286 119.914 -0.228 0.000 2.343 42 V HA -0.203 3.824 4.120 -0.154 0.000 0.247 42 V C 2.803 178.844 176.094 -0.089 0.000 1.051 42 V CA 2.251 64.472 62.300 -0.131 0.000 1.036 42 V CB -0.707 31.041 31.823 -0.126 0.000 0.654 42 V HN 0.657 nan 8.190 nan 0.000 0.451 43 S N -0.195 115.448 115.700 -0.095 0.000 2.359 43 S HA -0.210 4.168 4.470 -0.154 0.000 0.224 43 S C 1.960 176.522 174.600 -0.063 0.000 1.035 43 S CA 2.073 60.232 58.200 -0.069 0.000 1.018 43 S CB -0.361 62.799 63.200 -0.067 0.000 0.876 43 S HN 0.427 nan 8.310 nan 0.000 0.448 44 L N 1.875 123.056 121.223 -0.070 0.000 2.017 44 L HA 0.075 4.322 4.340 -0.154 0.000 0.208 44 L C 2.479 179.307 176.870 -0.071 0.000 1.073 44 L CA 2.291 57.091 54.840 -0.066 0.000 0.745 44 L CB -1.345 40.680 42.059 -0.057 0.000 0.894 44 L HN 0.316 nan 8.230 nan 0.000 0.432 45 A N -0.848 121.939 122.820 -0.055 0.000 1.902 45 A HA -0.218 4.009 4.320 -0.154 0.000 0.217 45 A C 1.979 179.540 177.584 -0.038 0.000 1.181 45 A CA 1.820 53.836 52.037 -0.035 0.000 0.623 45 A CB -0.879 18.121 19.000 0.001 0.000 0.818 45 A HN 0.546 nan 8.150 nan 0.000 0.443 46 D N -0.119 120.259 120.400 -0.037 0.000 2.104 46 D HA -0.149 4.398 4.640 -0.154 0.000 0.194 46 D C 1.944 178.222 176.300 -0.037 0.000 0.994 46 D CA 1.543 55.526 54.000 -0.028 0.000 0.830 46 D CB -0.420 40.363 40.800 -0.028 0.000 0.959 46 D HN 0.647 nan 8.370 nan 0.000 0.452 47 E N 0.136 120.304 120.200 -0.053 0.000 2.051 47 E HA -0.120 4.137 4.350 -0.154 0.000 0.192 47 E C 2.418 178.964 176.600 -0.090 0.000 0.991 47 E CA 0.512 56.877 56.400 -0.058 0.000 0.799 47 E CB -0.112 29.551 29.700 -0.061 0.000 0.748 47 E HN 0.285 nan 8.360 nan 0.000 0.449 48 L N 1.185 122.305 121.223 -0.172 0.000 2.046 48 L HA -0.181 4.066 4.340 -0.154 0.000 0.208 48 L C 2.144 178.926 176.870 -0.146 0.000 1.077 48 L CA 0.769 55.384 54.840 -0.374 0.000 0.747 48 L CB -0.532 41.138 42.059 -0.647 0.000 0.896 48 L HN 0.126 nan 8.230 nan 0.000 0.432 49 N N 0.363 119.036 118.700 -0.046 0.000 2.244 49 N HA -0.147 4.501 4.740 -0.154 0.000 0.183 49 N C 1.752 177.286 175.510 0.040 0.000 1.016 49 N CA 1.064 54.137 53.050 0.038 0.000 0.866 49 N CB -0.055 38.457 38.487 0.041 0.000 0.980 49 N HN 0.375 nan 8.380 nan 0.000 0.430 50 K N 0.643 121.052 120.400 0.015 0.000 2.097 50 K HA -0.137 4.090 4.320 -0.154 0.000 0.205 50 K C 1.794 178.417 176.600 0.037 0.000 1.050 50 K CA 0.903 57.202 56.287 0.020 0.000 0.938 50 K CB 0.038 32.541 32.500 0.005 0.000 0.718 50 K HN 0.062 nan 8.250 nan 0.000 0.442 51 E N 0.910 121.141 120.200 0.053 0.000 2.047 51 E HA -0.072 4.185 4.350 -0.154 0.000 0.191 51 E C -0.130 176.538 176.600 0.112 0.000 0.987 51 E CA 1.238 57.695 56.400 0.094 0.000 0.799 51 E CB 0.358 30.149 29.700 0.152 0.000 0.752 51 E HN 0.028 nan 8.360 nan 0.000 0.449 52 R N 0.163 120.756 120.500 0.154 0.000 2.518 52 R HA 0.350 4.597 4.340 -0.154 0.000 0.296 52 R C -1.060 175.308 176.300 0.114 0.000 1.080 52 R CA -0.400 55.769 56.100 0.114 0.000 0.922 52 R CB 2.003 32.352 30.300 0.082 0.000 1.184 52 R HN -0.052 nan 8.270 nan 0.000 0.445 53 S N 2.127 117.872 115.700 0.076 0.000 2.558 53 S HA -0.052 4.325 4.470 -0.154 0.000 0.293 53 S C 0.477 175.136 174.600 0.098 0.000 1.292 53 S CA 0.166 58.411 58.200 0.075 0.000 1.063 53 S CB 0.022 63.254 63.200 0.053 0.000 0.831 53 S HN 0.792 nan 8.310 nan 0.000 0.499 54 N N -0.235 118.536 118.700 0.119 0.000 2.740 54 N HA -0.171 4.476 4.740 -0.154 0.000 0.248 54 N C 0.459 176.126 175.510 0.261 0.000 1.062 54 N CA 0.985 54.138 53.050 0.171 0.000 0.704 54 N CB -1.553 37.017 38.487 0.139 0.000 0.968 54 N HN 0.808 nan 8.380 nan 0.000 0.547 55 T N -4.543 110.151 114.554 0.233 0.000 3.040 55 T HA 0.644 4.901 4.350 -0.154 0.000 0.266 55 T C 0.249 175.090 174.700 0.235 0.000 1.005 55 T CA 0.233 62.434 62.100 0.169 0.000 0.906 55 T CB 0.812 69.783 68.868 0.173 0.000 1.082 55 T HN 0.454 nan 8.240 nan 0.000 0.531 56 A N 1.245 124.262 122.820 0.328 0.000 2.455 56 A HA 0.799 5.027 4.320 -0.154 0.000 0.300 56 A C -0.654 177.093 177.584 0.272 0.000 1.040 56 A CA -0.723 51.492 52.037 0.297 0.000 0.697 56 A CB 1.805 20.863 19.000 0.095 0.000 1.265 56 A HN 0.974 nan 8.150 nan 0.000 0.407 57 V N 0.145 120.221 119.914 0.269 0.000 3.078 57 V HA 0.945 4.972 4.120 -0.154 0.000 0.311 57 V C -0.079 176.097 176.094 0.137 0.000 1.138 57 V CA -0.465 61.914 62.300 0.132 0.000 1.007 57 V CB 1.202 33.030 31.823 0.009 0.000 1.045 57 V HN 1.800 nan 8.190 nan 0.000 0.432 58 V N -0.565 119.422 119.914 0.123 0.000 2.850 58 V HA 0.896 4.923 4.120 -0.154 0.000 0.315 58 V C -0.171 176.036 176.094 0.188 0.000 1.064 58 V CA -0.432 61.982 62.300 0.191 0.000 0.979 58 V CB 1.311 33.264 31.823 0.217 0.000 1.039 58 V HN 1.609 nan 8.190 nan 0.000 0.452 59 C N 4.009 123.429 119.300 0.201 0.000 2.620 59 C HA 0.440 4.807 4.460 -0.154 0.000 0.356 59 C C -0.589 174.311 174.990 -0.151 0.000 1.082 59 C CA -0.300 58.764 59.018 0.076 0.000 1.293 59 C CB 0.935 28.743 27.740 0.114 0.000 1.836 59 C HN 1.097 nan 8.230 nan 0.000 0.453 60 Q N 3.234 122.833 119.800 -0.334 0.000 2.267 60 Q HA 0.698 4.945 4.340 -0.154 0.000 0.255 60 Q C -0.504 175.371 176.000 -0.208 0.000 0.923 60 Q CA 0.278 55.675 55.803 -0.678 0.000 0.925 60 Q CB 1.713 30.089 28.738 -0.603 0.000 1.195 60 Q HN 1.028 nan 8.270 nan 0.000 0.417 61 A N 3.790 126.554 122.820 -0.092 0.000 2.555 61 A HA 0.284 4.511 4.320 -0.154 0.000 0.297 61 A C -1.432 176.231 177.584 0.132 0.000 1.060 61 A CA -0.801 51.289 52.037 0.089 0.000 0.710 61 A CB 1.312 20.379 19.000 0.112 0.000 1.282 61 A HN 0.675 nan 8.150 nan 0.000 0.399 62 D N 1.550 121.947 120.400 -0.006 0.000 2.348 62 D HA 0.393 4.940 4.640 -0.154 0.000 0.253 62 D C 0.414 176.622 176.300 -0.155 0.000 1.161 62 D CA 0.034 53.862 54.000 -0.286 0.000 0.876 62 D CB 0.829 41.519 40.800 -0.183 0.000 1.160 62 D HN 0.400 nan 8.370 nan 0.000 0.459 63 L N 2.701 123.816 121.223 -0.180 0.000 2.769 63 L HA 0.136 4.383 4.340 -0.154 0.000 0.240 63 L C 0.766 177.597 176.870 -0.065 0.000 1.163 63 L CA -0.167 54.616 54.840 -0.096 0.000 0.962 63 L CB 0.129 42.136 42.059 -0.086 0.000 1.258 63 L HN 0.263 nan 8.230 nan 0.000 0.513 64 T N 0.907 115.413 114.554 -0.080 0.000 2.934 64 T HA -0.041 4.216 4.350 -0.154 0.000 0.306 64 T C 0.457 175.151 174.700 -0.012 0.000 1.042 64 T CA 0.074 62.157 62.100 -0.028 0.000 1.145 64 T CB 0.392 69.248 68.868 -0.019 0.000 0.982 64 T HN 0.113 nan 8.240 nan 0.000 0.544 65 N N 1.884 120.586 118.700 0.004 0.000 2.454 65 N HA 0.292 4.940 4.740 -0.154 0.000 0.254 65 N C -0.290 175.225 175.510 0.010 0.000 1.228 65 N CA 0.252 53.308 53.050 0.009 0.000 0.900 65 N CB 0.357 38.851 38.487 0.012 0.000 1.089 65 N HN 0.823 nan 8.380 nan 0.000 0.449 66 S N 1.580 117.286 115.700 0.011 0.000 2.643 66 S HA 0.292 4.669 4.470 -0.154 0.000 0.266 66 S C 0.037 174.645 174.600 0.013 0.000 1.130 66 S CA -0.905 57.302 58.200 0.011 0.000 0.817 66 S CB 0.338 63.543 63.200 0.009 0.000 1.107 66 S HN 0.427 nan 8.310 nan 0.000 0.471 67 N N 0.517 119.224 118.700 0.012 0.000 2.520 67 N HA -0.030 4.618 4.740 -0.154 0.000 0.185 67 N C 1.626 177.142 175.510 0.011 0.000 1.068 67 N CA 1.420 54.477 53.050 0.013 0.000 0.911 67 N CB -0.395 38.098 38.487 0.010 0.000 0.961 67 N HN 0.840 nan 8.380 nan 0.000 0.446 68 V N -2.391 117.529 119.914 0.008 0.000 3.660 68 V HA 0.190 4.218 4.120 -0.154 0.000 0.276 68 V C 1.869 177.965 176.094 0.003 0.000 1.317 68 V CA -0.003 62.300 62.300 0.005 0.000 1.097 68 V CB -0.429 31.397 31.823 0.005 0.000 0.863 68 V HN -0.038 nan 8.190 nan 0.000 0.438 69 L N 1.744 122.970 121.223 0.005 0.000 2.043 69 L HA 0.016 4.263 4.340 -0.154 0.000 0.212 69 L C -0.059 176.810 176.870 -0.002 0.000 1.075 69 L CA 2.712 57.552 54.840 -0.000 0.000 0.752 69 L CB -1.602 40.461 42.059 0.006 0.000 0.891 69 L HN 0.284 nan 8.230 nan 0.000 0.432 70 P HA -0.178 nan 4.420 nan 0.000 0.216 70 P C 1.533 178.823 177.300 -0.016 0.000 1.153 70 P CA 2.098 65.194 63.100 -0.006 0.000 0.858 70 P CB -0.213 31.490 31.700 0.004 0.000 0.789 71 A N -0.824 121.990 122.820 -0.010 0.000 1.898 71 A HA -0.145 4.082 4.320 -0.154 0.000 0.216 71 A C 2.343 179.921 177.584 -0.011 0.000 1.181 71 A CA 2.007 54.037 52.037 -0.012 0.000 0.620 71 A CB -1.482 17.514 19.000 -0.007 0.000 0.819 71 A HN 0.114 nan 8.150 nan 0.000 0.442 72 S N -0.728 114.965 115.700 -0.010 0.000 2.368 72 S HA -0.207 4.171 4.470 -0.154 0.000 0.225 72 S C 1.954 176.542 174.600 -0.019 0.000 1.030 72 S CA 1.502 59.695 58.200 -0.011 0.000 0.999 72 S CB -0.694 62.497 63.200 -0.014 0.000 0.844 72 S HN 0.724 nan 8.310 nan 0.000 0.459 73 C N 1.428 120.710 119.300 -0.030 0.000 2.446 73 C HA -0.021 4.346 4.460 -0.154 0.000 0.277 73 C C 2.716 177.695 174.990 -0.018 0.000 1.275 73 C CA 0.493 59.488 59.018 -0.038 0.000 1.727 73 C CB -1.189 26.522 27.740 -0.049 0.000 2.010 73 C HN 0.680 nan 8.230 nan 0.000 0.486 74 E N 1.119 121.307 120.200 -0.020 0.000 2.097 74 E HA -0.308 3.949 4.350 -0.154 0.000 0.196 74 E C 2.000 178.604 176.600 0.006 0.000 1.000 74 E CA 1.856 58.248 56.400 -0.014 0.000 0.804 74 E CB -0.159 29.524 29.700 -0.029 0.000 0.740 74 E HN 0.630 nan 8.360 nan 0.000 0.454 75 E N 0.713 120.917 120.200 0.006 0.000 2.106 75 E HA -0.144 4.114 4.350 -0.154 0.000 0.192 75 E C 1.955 178.578 176.600 0.038 0.000 0.984 75 E CA 1.159 57.569 56.400 0.018 0.000 0.806 75 E CB -0.293 29.414 29.700 0.011 0.000 0.750 75 E HN 0.417 nan 8.360 nan 0.000 0.458 76 I N 0.345 120.936 120.570 0.035 0.000 2.179 76 I HA -0.257 3.820 4.170 -0.154 0.000 0.242 76 I C 1.945 178.118 176.117 0.094 0.000 1.088 76 I CA 0.712 62.045 61.300 0.055 0.000 1.357 76 I CB -0.298 37.708 38.000 0.010 0.000 1.051 76 I HN 0.199 nan 8.210 nan 0.000 0.409 77 I N 0.819 121.454 120.570 0.109 0.000 2.226 77 I HA -0.259 3.818 4.170 -0.154 0.000 0.245 77 I C 2.195 178.470 176.117 0.263 0.000 1.100 77 I CA 1.550 62.968 61.300 0.197 0.000 1.374 77 I CB -1.683 36.438 38.000 0.201 0.000 1.057 77 I HN 0.313 nan 8.210 nan 0.000 0.413 78 N N 1.098 119.896 118.700 0.163 0.000 2.149 78 N HA -0.166 4.481 4.740 -0.154 0.000 0.188 78 N C 2.083 177.679 175.510 0.143 0.000 1.019 78 N CA 1.722 54.860 53.050 0.147 0.000 0.857 78 N CB -0.407 38.107 38.487 0.045 0.000 0.997 78 N HN 0.481 nan 8.380 nan 0.000 0.426 79 S N -0.525 115.232 115.700 0.094 0.000 2.382 79 S HA -0.147 4.231 4.470 -0.154 0.000 0.228 79 S C 2.440 177.042 174.600 0.004 0.000 1.027 79 S CA 1.062 59.285 58.200 0.039 0.000 0.991 79 S CB -0.932 62.291 63.200 0.038 0.000 0.823 79 S HN 0.473 nan 8.310 nan 0.000 0.469 80 C N 0.411 119.754 119.300 0.072 0.000 2.446 80 C HA 0.163 4.530 4.460 -0.154 0.000 0.277 80 C C 2.299 177.271 174.990 -0.031 0.000 1.275 80 C CA 0.553 59.598 59.018 0.046 0.000 1.727 80 C CB -1.836 25.950 27.740 0.078 0.000 2.010 80 C HN 0.627 nan 8.230 nan 0.000 0.486 81 F N 0.962 120.929 119.950 0.027 0.000 2.186 81 F HA -0.028 4.407 4.527 -0.153 0.000 0.299 81 F C 2.619 178.402 175.800 -0.028 0.000 1.090 81 F CA 1.899 59.907 58.000 0.013 0.000 1.307 81 F CB -0.550 38.446 39.000 -0.008 0.000 1.019 81 F HN 0.206 nan 8.300 nan 0.000 0.489 82 R N 0.470 121.034 120.500 0.107 0.000 2.075 82 R HA -0.132 4.115 4.340 -0.154 0.000 0.232 82 R C 2.284 178.521 176.300 -0.105 0.000 1.126 82 R CA 1.403 57.507 56.100 0.007 0.000 0.963 82 R CB -0.445 29.849 30.300 -0.010 0.000 0.858 82 R HN 0.241 nan 8.270 nan 0.000 0.435 83 A N -0.390 122.254 122.820 -0.292 0.000 1.897 83 A HA -0.028 4.199 4.320 -0.154 0.000 0.215 83 A C 1.256 178.520 177.584 -0.535 0.000 1.181 83 A CA 0.974 52.632 52.037 -0.632 0.000 0.620 83 A CB -0.065 18.166 19.000 -1.281 0.000 0.821 83 A HN 0.412 nan 8.150 nan 0.000 0.443 84 F N -2.405 117.546 119.950 0.003 0.000 2.831 84 F HA 0.404 4.840 4.527 -0.152 0.000 0.334 84 F C 1.695 177.472 175.800 -0.039 0.000 1.071 84 F CA -0.165 57.821 58.000 -0.023 0.000 1.172 84 F CB 0.064 39.036 39.000 -0.046 0.000 1.054 84 F HN 0.343 nan 8.300 nan 0.000 0.572 85 G N 1.612 110.483 108.800 0.119 0.000 2.159 85 G HA2 -0.268 3.599 3.960 -0.154 0.000 0.256 85 G HA3 -0.268 3.599 3.960 -0.154 0.000 0.256 85 G C 0.289 175.229 174.900 0.066 0.000 0.977 85 G CA 0.269 45.444 45.100 0.125 0.000 0.652 85 G HN 0.582 nan 8.290 nan 0.000 0.531 86 R N -2.442 117.912 120.500 -0.243 0.000 2.741 86 R HA 0.655 4.902 4.340 -0.154 0.000 0.276 86 R C -1.519 174.250 176.300 -0.885 0.000 1.028 86 R CA -0.453 55.330 56.100 -0.528 0.000 0.865 86 R CB 0.811 31.018 30.300 -0.154 0.000 1.268 86 R HN 0.801 nan 8.270 nan 0.000 0.475 87 C N 1.647 120.445 119.300 -0.838 0.000 2.789 87 C HA 0.396 4.763 4.460 -0.154 0.000 0.367 87 C C -0.133 174.813 174.990 -0.074 0.000 1.062 87 C CA -0.395 58.380 59.018 -0.405 0.000 1.297 87 C CB 0.749 28.219 27.740 -0.450 0.000 1.794 87 C HN 0.956 nan 8.230 nan 0.000 0.474 88 D N 2.190 122.663 120.400 0.122 0.000 2.338 88 D HA 0.140 4.687 4.640 -0.154 0.000 0.208 88 D C 0.230 176.778 176.300 0.414 0.000 0.997 88 D CA 0.916 55.060 54.000 0.239 0.000 0.880 88 D CB 1.011 41.923 40.800 0.187 0.000 0.980 88 D HN 0.385 nan 8.370 nan 0.000 0.509 89 V N 1.611 121.722 119.914 0.327 0.000 2.760 89 V HA 0.336 4.363 4.120 -0.154 0.000 0.309 89 V C -1.149 174.939 176.094 -0.010 0.000 1.077 89 V CA -0.899 61.451 62.300 0.084 0.000 0.910 89 V CB 2.975 34.768 31.823 -0.050 0.000 1.008 89 V HN -0.043 nan 8.190 nan 0.000 0.424 90 L N 5.690 126.740 121.223 -0.287 0.000 2.381 90 L HA 0.797 5.044 4.340 -0.154 0.000 0.274 90 L C -0.966 175.775 176.870 -0.215 0.000 0.988 90 L CA -0.145 54.541 54.840 -0.256 0.000 0.824 90 L CB 1.962 43.741 42.059 -0.467 0.000 1.263 90 L HN 0.419 nan 8.230 nan 0.000 0.410 91 V N 5.070 124.908 119.914 -0.127 0.000 2.350 91 V HA 0.468 4.495 4.120 -0.154 0.000 0.285 91 V C -0.274 175.778 176.094 -0.071 0.000 1.014 91 V CA -0.691 61.548 62.300 -0.102 0.000 0.831 91 V CB 1.324 33.098 31.823 -0.082 0.000 1.000 91 V HN 0.720 nan 8.190 nan 0.000 0.433 92 N N 3.966 122.621 118.700 -0.074 0.000 2.602 92 N HA 0.142 4.790 4.740 -0.154 0.000 0.238 92 N C 0.659 176.152 175.510 -0.027 0.000 1.084 92 N CA 0.088 53.105 53.050 -0.054 0.000 0.952 92 N CB 0.997 39.448 38.487 -0.060 0.000 1.244 92 N HN 0.788 nan 8.380 nan 0.000 0.512 93 N N 1.348 120.045 118.700 -0.004 0.000 2.510 93 N HA 0.074 4.722 4.740 -0.154 0.000 0.186 93 N C 0.263 175.800 175.510 0.045 0.000 1.051 93 N CA -0.149 52.910 53.050 0.016 0.000 0.877 93 N CB 0.273 38.773 38.487 0.022 0.000 1.183 93 N HN 0.384 nan 8.380 nan 0.000 0.443 94 A N 0.231 123.093 122.820 0.070 0.000 2.561 94 A HA 0.389 4.616 4.320 -0.154 0.000 0.234 94 A C 0.030 177.670 177.584 0.092 0.000 1.055 94 A CA 0.516 52.618 52.037 0.109 0.000 0.756 94 A CB -0.118 18.965 19.000 0.140 0.000 0.986 94 A HN 0.301 nan 8.150 nan 0.000 0.505 95 S N 0.647 116.420 115.700 0.121 0.000 2.584 95 S HA 0.561 4.938 4.470 -0.154 0.000 0.280 95 S C -0.556 174.158 174.600 0.190 0.000 1.162 95 S CA 0.043 58.332 58.200 0.148 0.000 0.951 95 S CB 0.719 64.013 63.200 0.156 0.000 1.108 95 S HN 2.042 nan 8.310 nan 0.000 0.464 96 A N 3.517 126.456 122.820 0.198 0.000 2.354 96 A HA 0.812 5.039 4.320 -0.154 0.000 0.269 96 A C -0.822 176.921 177.584 0.264 0.000 1.109 96 A CA -0.311 51.861 52.037 0.225 0.000 0.800 96 A CB 0.171 19.279 19.000 0.180 0.000 1.045 96 A HN 1.282 nan 8.150 nan 0.000 0.489 97 F N 3.651 123.634 119.950 0.054 0.000 2.730 97 F HA 0.592 5.030 4.527 -0.150 0.000 0.335 97 F C -1.434 174.440 175.800 0.124 0.000 1.212 97 F CA -0.600 57.363 58.000 -0.062 0.000 1.016 97 F CB 1.186 40.078 39.000 -0.179 0.000 1.290 97 F HN 0.743 nan 8.300 nan 0.000 0.495 98 Y N 4.049 124.127 120.300 -0.369 0.000 2.687 98 Y HA 0.682 5.140 4.550 -0.154 0.000 0.338 98 Y C -3.314 172.037 175.900 -0.915 0.000 1.189 98 Y CA -2.890 54.914 58.100 -0.493 0.000 1.097 98 Y CB 0.465 38.792 38.460 -0.223 0.000 1.342 98 Y HN 0.273 nan 8.280 nan 0.000 0.461 99 P HA 0.258 nan 4.420 nan 0.000 0.275 99 P C -0.395 176.675 177.300 -0.383 0.000 1.228 99 P CA -0.120 62.281 63.100 -1.165 0.000 0.786 99 P CB 1.259 32.427 31.700 -0.886 0.000 0.927 100 T N -1.388 112.980 114.554 -0.310 0.000 3.305 100 T HA 0.399 4.656 4.350 -0.154 0.000 0.348 100 T C -2.775 171.873 174.700 -0.087 0.000 1.394 100 T CA -2.269 59.764 62.100 -0.112 0.000 1.549 100 T CB -0.097 68.732 68.868 -0.065 0.000 0.962 100 T HN 0.104 nan 8.240 nan 0.000 0.609 101 P HA 0.202 nan 4.420 nan 0.000 0.266 101 P C 0.893 178.181 177.300 -0.020 0.000 1.195 101 P CA -0.418 62.657 63.100 -0.041 0.000 0.768 101 P CB 0.811 32.490 31.700 -0.036 0.000 0.838 102 L N 1.586 122.806 121.223 -0.006 0.000 2.240 102 L HA 0.025 4.272 4.340 -0.154 0.000 0.211 102 L C 0.746 177.615 176.870 -0.001 0.000 1.106 102 L CA 0.808 55.647 54.840 -0.002 0.000 0.793 102 L CB -0.052 42.010 42.059 0.005 0.000 0.927 102 L HN 0.157 nan 8.230 nan 0.000 0.446 103 V N -0.627 119.287 119.914 -0.000 0.000 2.680 103 V HA 0.343 4.371 4.120 -0.154 0.000 0.309 103 V C -0.487 175.606 176.094 -0.003 0.000 1.052 103 V CA -0.728 61.572 62.300 -0.000 0.000 0.908 103 V CB 1.933 33.759 31.823 0.004 0.000 1.001 103 V HN 0.139 nan 8.190 nan 0.000 0.431 114 K N 1.924 122.289 120.400 -0.058 0.000 2.298 114 K HA 0.442 4.670 4.320 -0.154 0.000 0.280 114 K C 1.123 177.715 176.600 -0.012 0.000 1.032 114 K CA -0.079 56.186 56.287 -0.037 0.000 0.958 114 K CB 1.078 33.543 32.500 -0.058 0.000 0.978 114 K HN 0.356 nan 8.250 nan 0.000 0.472 115 T N -1.197 113.358 114.554 0.002 0.000 2.802 115 T HA -0.025 4.232 4.350 -0.154 0.000 0.305 115 T C 1.291 176.004 174.700 0.021 0.000 1.053 115 T CA -0.772 61.333 62.100 0.008 0.000 1.058 115 T CB 1.087 69.961 68.868 0.009 0.000 0.988 115 T HN 0.301 nan 8.240 nan 0.000 0.539 116 V N 0.891 120.816 119.914 0.018 0.000 2.427 116 V HA -0.102 3.926 4.120 -0.154 0.000 0.248 116 V C 2.614 178.726 176.094 0.029 0.000 1.051 116 V CA 1.836 64.150 62.300 0.025 0.000 1.048 116 V CB -0.828 31.003 31.823 0.013 0.000 0.666 116 V HN 0.885 nan 8.190 nan 0.000 0.456 117 E N -0.387 119.826 120.200 0.021 0.000 2.153 117 E HA -0.185 4.073 4.350 -0.154 0.000 0.194 117 E C 2.249 178.868 176.600 0.032 0.000 0.988 117 E CA 1.711 58.123 56.400 0.021 0.000 0.811 117 E CB -0.598 29.110 29.700 0.014 0.000 0.746 117 E HN 0.647 nan 8.360 nan 0.000 0.466 118 T N 0.591 115.169 114.554 0.040 0.000 2.777 118 T HA -0.142 4.115 4.350 -0.154 0.000 0.266 118 T C 1.800 176.558 174.700 0.096 0.000 1.040 118 T CA 1.305 63.439 62.100 0.056 0.000 1.141 118 T CB 0.098 68.995 68.868 0.048 0.000 0.868 118 T HN 0.163 nan 8.240 nan 0.000 0.444 119 Q N 0.110 119.978 119.800 0.114 0.000 2.096 119 Q HA -0.073 4.174 4.340 -0.154 0.000 0.204 119 Q C 2.482 178.533 176.000 0.085 0.000 0.982 119 Q CA 1.593 57.504 55.803 0.180 0.000 0.850 119 Q CB -0.328 28.519 28.738 0.183 0.000 0.901 119 Q HN 0.396 nan 8.270 nan 0.000 0.422 120 V N 1.127 121.069 119.914 0.046 0.000 2.295 120 V HA -0.305 3.722 4.120 -0.154 0.000 0.246 120 V C 2.324 178.430 176.094 0.020 0.000 1.049 120 V CA 1.895 64.205 62.300 0.018 0.000 1.024 120 V CB -1.057 30.771 31.823 0.010 0.000 0.648 120 V HN 0.422 nan 8.190 nan 0.000 0.447 121 A N -0.459 122.380 122.820 0.032 0.000 1.908 121 A HA -0.262 3.965 4.320 -0.154 0.000 0.218 121 A C 2.184 179.790 177.584 0.037 0.000 1.181 121 A CA 2.096 54.151 52.037 0.029 0.000 0.627 121 A CB -0.442 18.577 19.000 0.032 0.000 0.818 121 A HN 0.659 nan 8.150 nan 0.000 0.445 122 E N -0.456 119.785 120.200 0.068 0.000 2.028 122 E HA -0.060 4.197 4.350 -0.154 0.000 0.190 122 E C 2.040 178.667 176.600 0.046 0.000 0.984 122 E CA 1.050 57.502 56.400 0.086 0.000 0.800 122 E CB -0.238 29.580 29.700 0.195 0.000 0.758 122 E HN 0.594 nan 8.360 nan 0.000 0.448 123 L N 0.802 122.024 121.223 -0.002 0.000 2.072 123 L HA -0.132 4.115 4.340 -0.154 0.000 0.205 123 L C 2.330 179.192 176.870 -0.013 0.000 1.079 123 L CA 0.525 55.337 54.840 -0.046 0.000 0.752 123 L CB -0.167 41.808 42.059 -0.139 0.000 0.906 123 L HN 0.184 nan 8.230 nan 0.000 0.436 124 I N -0.247 120.313 120.570 -0.016 0.000 2.406 124 I HA -0.068 4.009 4.170 -0.154 0.000 0.249 124 I C 2.603 178.715 176.117 -0.008 0.000 1.122 124 I CA 1.303 62.591 61.300 -0.021 0.000 1.431 124 I CB -1.915 36.071 38.000 -0.025 0.000 1.087 124 I HN 0.199 nan 8.210 nan 0.000 0.424 125 G N 1.563 110.366 108.800 0.004 0.000 2.453 125 G HA2 -0.295 3.572 3.960 -0.154 0.000 0.215 125 G HA3 -0.295 3.572 3.960 -0.154 0.000 0.215 125 G C 1.759 176.665 174.900 0.010 0.000 1.201 125 G CA 1.996 47.101 45.100 0.009 0.000 0.784 125 G HN 0.453 nan 8.290 nan 0.000 0.545 126 T N -0.714 113.850 114.554 0.017 0.000 2.746 126 T HA -0.112 4.146 4.350 -0.154 0.000 0.267 126 T C 2.048 176.762 174.700 0.023 0.000 1.039 126 T CA 1.517 63.632 62.100 0.024 0.000 1.142 126 T CB -0.322 68.580 68.868 0.057 0.000 0.866 126 T HN 0.223 nan 8.240 nan 0.000 0.444 127 N N 1.231 119.943 118.700 0.020 0.000 2.446 127 N HA 0.276 4.923 4.740 -0.154 0.000 0.179 127 N C 1.613 177.113 175.510 -0.017 0.000 1.054 127 N CA 1.066 54.116 53.050 -0.000 0.000 0.905 127 N CB 0.224 38.691 38.487 -0.034 0.000 0.973 127 N HN 0.678 nan 8.380 nan 0.000 0.448 128 A N -0.118 122.698 122.820 -0.007 0.000 1.773 128 A HA 0.299 4.527 4.320 -0.154 0.000 0.210 128 A C 1.848 179.457 177.584 0.043 0.000 1.775 128 A CA -0.213 51.823 52.037 -0.001 0.000 1.157 128 A CB -0.120 18.862 19.000 -0.030 0.000 1.119 128 A HN -0.009 nan 8.150 nan 0.000 0.501 129 I N 0.830 121.422 120.570 0.038 0.000 2.233 129 I HA -0.156 3.921 4.170 -0.154 0.000 0.243 129 I C 2.898 179.100 176.117 0.142 0.000 1.093 129 I CA 1.198 62.554 61.300 0.094 0.000 1.380 129 I CB -0.180 37.849 38.000 0.048 0.000 1.067 129 I HN 0.360 nan 8.210 nan 0.000 0.413 130 A N 1.284 124.140 122.820 0.060 0.000 1.877 130 A HA -0.109 4.119 4.320 -0.154 0.000 0.216 130 A C 0.048 177.640 177.584 0.015 0.000 1.186 130 A CA 1.688 53.736 52.037 0.020 0.000 0.620 130 A CB -1.956 17.027 19.000 -0.028 0.000 0.822 130 A HN 0.242 nan 8.150 nan 0.000 0.443 131 P HA -0.200 nan 4.420 nan 0.000 0.216 131 P C 1.485 178.814 177.300 0.048 0.000 1.153 131 P CA 1.339 64.446 63.100 0.012 0.000 0.858 131 P CB -0.179 31.529 31.700 0.013 0.000 0.789 132 F N 0.193 120.119 119.950 -0.040 0.000 2.102 132 F HA -0.174 4.260 4.527 -0.156 0.000 0.298 132 F C 1.910 177.697 175.800 -0.022 0.000 1.105 132 F CA 1.562 59.544 58.000 -0.030 0.000 1.239 132 F CB -1.019 37.966 39.000 -0.026 0.000 0.991 132 F HN -0.253 nan 8.300 nan 0.000 0.474 133 L N -0.108 121.008 121.223 -0.178 0.000 2.093 133 L HA -0.196 4.051 4.340 -0.154 0.000 0.208 133 L C 2.500 179.253 176.870 -0.195 0.000 1.085 133 L CA 1.031 55.705 54.840 -0.277 0.000 0.755 133 L CB -0.768 41.252 42.059 -0.066 0.000 0.904 133 L HN 0.238 nan 8.230 nan 0.000 0.435 134 L N -0.858 120.300 121.223 -0.108 0.000 2.093 134 L HA -0.176 4.071 4.340 -0.154 0.000 0.208 134 L C 2.615 179.462 176.870 -0.038 0.000 1.085 134 L CA 1.261 56.066 54.840 -0.059 0.000 0.755 134 L CB -0.744 41.280 42.059 -0.058 0.000 0.904 134 L HN 0.246 nan 8.230 nan 0.000 0.435 135 T N -0.387 114.107 114.554 -0.100 0.000 2.708 135 T HA -0.213 4.044 4.350 -0.154 0.000 0.266 135 T C 1.949 176.602 174.700 -0.078 0.000 1.037 135 T CA 1.442 63.491 62.100 -0.084 0.000 1.146 135 T CB -0.155 68.653 68.868 -0.100 0.000 0.865 135 T HN 0.218 nan 8.240 nan 0.000 0.435 136 M N 0.970 120.424 119.600 -0.244 0.000 2.065 136 M HA -0.115 4.272 4.480 -0.154 0.000 0.259 136 M C 2.708 178.931 176.300 -0.129 0.000 1.069 136 M CA 1.491 56.638 55.300 -0.254 0.000 1.110 136 M CB -0.522 31.833 32.600 -0.409 0.000 1.328 136 M HN 0.159 nan 8.290 nan 0.000 0.405 137 S N 0.216 115.862 115.700 -0.091 0.000 2.383 137 S HA -0.130 4.248 4.470 -0.154 0.000 0.227 137 S C 1.602 176.222 174.600 0.032 0.000 1.026 137 S CA 1.128 59.305 58.200 -0.039 0.000 0.981 137 S CB -0.489 62.698 63.200 -0.020 0.000 0.818 137 S HN 0.406 nan 8.310 nan 0.000 0.472 138 F N 2.573 122.495 119.950 -0.046 0.000 2.095 138 F HA -0.176 4.261 4.527 -0.149 0.000 0.298 138 F C 2.319 178.111 175.800 -0.012 0.000 1.104 138 F CA 1.309 59.317 58.000 0.014 0.000 1.232 138 F CB -0.629 38.370 39.000 -0.002 0.000 0.987 138 F HN 0.184 nan 8.300 nan 0.000 0.475 139 A N -0.243 122.638 122.820 0.101 0.000 1.898 139 A HA -0.188 4.039 4.320 -0.154 0.000 0.216 139 A C 2.116 179.586 177.584 -0.190 0.000 1.181 139 A CA 1.646 53.643 52.037 -0.067 0.000 0.620 139 A CB -0.797 18.142 19.000 -0.102 0.000 0.819 139 A HN 0.605 nan 8.150 nan 0.000 0.442 140 Q N -1.010 118.693 119.800 -0.163 0.000 2.172 140 Q HA -0.056 4.192 4.340 -0.154 0.000 0.200 140 Q C 2.062 177.950 176.000 -0.187 0.000 0.964 140 Q CA 0.717 56.418 55.803 -0.170 0.000 0.855 140 Q CB -0.071 28.582 28.738 -0.142 0.000 0.918 140 Q HN 0.380 nan 8.270 nan 0.000 0.444 141 R N 0.380 120.749 120.500 -0.219 0.000 2.235 141 R HA -0.040 4.207 4.340 -0.154 0.000 0.213 141 R C 1.839 177.962 176.300 -0.294 0.000 1.059 141 R CA 0.710 56.602 56.100 -0.345 0.000 0.997 141 R CB 0.066 30.073 30.300 -0.488 0.000 0.884 141 R HN 0.348 nan 8.270 nan 0.000 0.462 142 Q N 0.507 120.187 119.800 -0.201 0.000 2.230 142 Q HA -0.013 4.234 4.340 -0.154 0.000 0.202 142 Q C 1.737 177.694 176.000 -0.073 0.000 0.963 142 Q CA 0.694 56.429 55.803 -0.114 0.000 0.866 142 Q CB -0.039 28.623 28.738 -0.125 0.000 0.931 142 Q HN 0.243 nan 8.270 nan 0.000 0.452 143 K N 0.392 120.738 120.400 -0.091 0.000 2.160 143 K HA -0.099 4.129 4.320 -0.154 0.000 0.206 143 K C 0.992 177.567 176.600 -0.041 0.000 1.047 143 K CA 1.203 57.465 56.287 -0.041 0.000 0.930 143 K CB -0.303 32.165 32.500 -0.053 0.000 0.720 143 K HN 0.149 nan 8.250 nan 0.000 0.450 144 G N 1.816 110.566 108.800 -0.084 0.000 2.857 144 G HA2 0.242 4.110 3.960 -0.154 0.000 0.326 144 G HA3 0.242 4.110 3.960 -0.154 0.000 0.326 144 G C -0.484 174.387 174.900 -0.049 0.000 0.950 144 G CA -0.295 44.762 45.100 -0.073 0.000 1.400 144 G HN -0.028 nan 8.290 nan 0.000 0.473 151 S N 1.289 116.994 115.700 0.008 0.000 2.595 151 S HA 0.224 4.601 4.470 -0.154 0.000 0.235 151 S C 1.090 175.694 174.600 0.006 0.000 0.974 151 S CA 0.873 59.075 58.200 0.004 0.000 0.942 151 S CB -0.437 62.760 63.200 -0.005 0.000 0.766 151 S HN 0.536 nan 8.310 nan 0.000 0.536 152 S N 1.944 117.653 115.700 0.015 0.000 2.573 152 S HA 0.253 4.631 4.470 -0.154 0.000 0.277 152 S C -0.183 174.438 174.600 0.035 0.000 1.346 152 S CA -0.370 57.844 58.200 0.024 0.000 1.034 152 S CB 0.111 63.332 63.200 0.035 0.000 0.879 152 S HN 0.585 nan 8.310 nan 0.000 0.528 153 N N 3.629 122.358 118.700 0.049 0.000 2.707 153 N HA 0.272 4.920 4.740 -0.154 0.000 0.249 153 N C -1.516 174.054 175.510 0.100 0.000 1.299 153 N CA -0.271 52.815 53.050 0.060 0.000 0.769 153 N CB 0.072 38.584 38.487 0.042 0.000 1.236 153 N HN 0.561 nan 8.380 nan 0.000 0.524 154 L N 1.520 122.818 121.223 0.125 0.000 2.305 154 L HA 0.600 4.847 4.340 -0.154 0.000 0.281 154 L C 0.492 177.461 176.870 0.165 0.000 1.085 154 L CA -0.363 54.607 54.840 0.217 0.000 0.813 154 L CB 1.137 43.358 42.059 0.270 0.000 1.157 154 L HN 0.569 nan 8.230 nan 0.000 0.436 155 S N 3.270 119.042 115.700 0.120 0.000 2.588 155 S HA 0.719 5.096 4.470 -0.154 0.000 0.269 155 S C -1.092 173.365 174.600 -0.239 0.000 1.157 155 S CA -0.899 57.277 58.200 -0.039 0.000 0.824 155 S CB 1.645 64.818 63.200 -0.045 0.000 1.126 155 S HN 0.412 nan 8.310 nan 0.000 0.464 156 I N 1.392 121.808 120.570 -0.257 0.000 2.509 156 I HA 0.605 4.683 4.170 -0.154 0.000 0.293 156 I C -1.205 174.803 176.117 -0.183 0.000 1.020 156 I CA -1.111 59.998 61.300 -0.318 0.000 1.088 156 I CB 2.236 40.022 38.000 -0.358 0.000 1.267 156 I HN 0.524 nan 8.210 nan 0.000 0.430 157 V N 5.154 124.970 119.914 -0.163 0.000 2.444 157 V HA 0.391 4.418 4.120 -0.154 0.000 0.294 157 V C -0.475 175.564 176.094 -0.093 0.000 1.022 157 V CA -0.807 61.428 62.300 -0.108 0.000 0.850 157 V CB 1.669 33.436 31.823 -0.092 0.000 0.992 157 V HN 0.617 nan 8.190 nan 0.000 0.426 158 N N 4.512 123.169 118.700 -0.072 0.000 2.426 158 N HA 0.397 5.044 4.740 -0.154 0.000 0.275 158 N C -0.739 174.744 175.510 -0.045 0.000 1.019 158 N CA -0.567 52.449 53.050 -0.057 0.000 0.941 158 N CB 2.039 40.495 38.487 -0.051 0.000 1.123 158 N HN 0.426 nan 8.380 nan 0.000 0.486 159 L N 2.748 123.949 121.223 -0.037 0.000 2.342 159 L HA 0.205 4.453 4.340 -0.154 0.000 0.285 159 L C 0.704 177.555 176.870 -0.031 0.000 1.095 159 L CA 0.009 54.831 54.840 -0.030 0.000 0.843 159 L CB -0.452 41.595 42.059 -0.021 0.000 1.201 159 L HN 0.546 nan 8.230 nan 0.000 0.445 160 C N 2.519 121.795 119.300 -0.040 0.000 2.123 160 C HA 0.551 4.918 4.460 -0.154 0.000 0.304 160 C C 0.439 175.401 174.990 -0.046 0.000 2.981 160 C CA -0.450 58.534 59.018 -0.056 0.000 1.895 160 C CB 1.610 29.311 27.740 -0.066 0.000 2.561 160 C HN 0.788 nan 8.230 nan 0.000 0.336 161 D N -1.315 119.050 120.400 -0.060 0.000 2.591 161 D HA 0.352 4.899 4.640 -0.154 0.000 0.222 161 D C 0.108 176.378 176.300 -0.050 0.000 1.360 161 D CA -0.122 53.857 54.000 -0.036 0.000 0.967 161 D CB 1.340 42.153 40.800 0.022 0.000 1.456 161 D HN 0.542 nan 8.370 nan 0.000 0.588 162 A N 3.816 126.613 122.820 -0.039 0.000 2.125 162 A HA -0.083 4.145 4.320 -0.154 0.000 0.219 162 A C 1.508 179.085 177.584 -0.012 0.000 1.156 162 A CA 0.905 52.925 52.037 -0.029 0.000 0.671 162 A CB -0.200 18.788 19.000 -0.020 0.000 0.794 162 A HN 0.560 nan 8.150 nan 0.000 0.459 163 M N 0.285 119.884 119.600 -0.001 0.000 2.453 163 M HA 0.065 4.453 4.480 -0.154 0.000 0.239 163 M C 1.686 178.015 176.300 0.048 0.000 1.151 163 M CA 0.280 55.600 55.300 0.035 0.000 0.989 163 M CB -0.610 32.017 32.600 0.045 0.000 1.548 163 M HN 0.370 nan 8.290 nan 0.000 0.479 164 V N -1.474 118.432 119.914 -0.012 0.000 2.469 164 V HA -0.186 3.841 4.120 -0.154 0.000 0.251 164 V C 1.274 177.437 176.094 0.114 0.000 1.064 164 V CA 1.832 64.104 62.300 -0.048 0.000 1.066 164 V CB -0.731 30.837 31.823 -0.425 0.000 0.667 164 V HN 0.279 nan 8.190 nan 0.000 0.461 165 D N -0.130 120.320 120.400 0.084 0.000 2.339 165 D HA 0.105 4.652 4.640 -0.154 0.000 0.217 165 D C 0.820 177.188 176.300 0.113 0.000 1.050 165 D CA 0.483 54.564 54.000 0.134 0.000 0.856 165 D CB 0.297 41.155 40.800 0.097 0.000 0.922 165 D HN 0.634 nan 8.370 nan 0.000 0.518 166 Q N 0.961 120.825 119.800 0.106 0.000 3.230 166 Q HA 0.214 4.461 4.340 -0.154 0.000 0.303 166 Q C -2.467 173.609 176.000 0.125 0.000 0.884 166 Q CA -1.251 54.616 55.803 0.107 0.000 0.859 166 Q CB 2.280 31.076 28.738 0.097 0.000 1.432 166 Q HN 0.084 nan 8.270 nan 0.000 0.403 167 P HA 0.131 nan 4.420 nan 0.000 0.276 167 P C -0.262 177.127 177.300 0.148 0.000 1.252 167 P CA -0.446 62.748 63.100 0.157 0.000 0.802 167 P CB 0.974 32.786 31.700 0.188 0.000 1.035 168 C N 1.698 121.059 119.300 0.102 0.000 2.642 168 C HA 0.157 4.525 4.460 -0.154 0.000 0.420 168 C C 1.236 176.363 174.990 0.228 0.000 1.349 168 C CA -0.312 58.742 59.018 0.061 0.000 1.821 168 C CB -1.375 26.107 27.740 -0.431 0.000 2.637 168 C HN 0.599 nan 8.230 nan 0.000 0.605 169 M N 4.090 123.831 119.600 0.236 0.000 2.260 169 M HA 0.372 4.760 4.480 -0.154 0.000 0.348 169 M C 0.939 177.437 176.300 0.329 0.000 1.342 169 M CA 1.272 56.710 55.300 0.231 0.000 1.040 169 M CB -0.507 32.197 32.600 0.172 0.000 1.810 169 M HN 1.299 nan 8.290 nan 0.000 0.453 170 A N 4.064 127.014 122.820 0.217 0.000 2.945 170 A HA -0.206 4.021 4.320 -0.154 0.000 0.251 170 A C 0.118 177.708 177.584 0.010 0.000 1.355 170 A CA 1.230 53.327 52.037 0.100 0.000 0.905 170 A CB -2.781 16.235 19.000 0.027 0.000 1.104 170 A HN 0.820 nan 8.150 nan 0.000 0.733 171 F N 0.537 120.502 119.950 0.025 0.000 2.963 171 F HA 0.318 4.754 4.527 -0.152 0.000 0.321 171 F C 1.716 177.565 175.800 0.080 0.000 1.234 171 F CA 0.566 58.581 58.000 0.025 0.000 1.296 171 F CB 0.182 39.201 39.000 0.033 0.000 0.981 171 F HN 0.177 nan 8.300 nan 0.000 0.507 172 S N 0.343 116.123 115.700 0.133 0.000 2.359 172 S HA -0.215 4.162 4.470 -0.154 0.000 0.222 172 S C 2.260 176.901 174.600 0.068 0.000 1.038 172 S CA 1.548 59.801 58.200 0.089 0.000 1.051 172 S CB -0.305 62.917 63.200 0.036 0.000 0.944 172 S HN 0.459 nan 8.310 nan 0.000 0.433 173 L N -0.322 120.920 121.223 0.032 0.000 2.056 173 L HA -0.126 4.121 4.340 -0.154 0.000 0.207 173 L C 2.357 179.240 176.870 0.021 0.000 1.078 173 L CA 1.551 56.392 54.840 0.003 0.000 0.749 173 L CB -0.554 41.485 42.059 -0.034 0.000 0.901 173 L HN 0.383 nan 8.230 nan 0.000 0.433 174 Y N 1.261 121.545 120.300 -0.026 0.000 2.128 174 Y HA -0.315 4.140 4.550 -0.157 0.000 0.284 174 Y C 2.215 178.178 175.900 0.106 0.000 1.154 174 Y CA 2.203 60.330 58.100 0.044 0.000 1.149 174 Y CB -0.429 38.123 38.460 0.152 0.000 0.976 174 Y HN 0.199 nan 8.280 nan 0.000 0.505 175 N N -0.368 118.342 118.700 0.017 0.000 2.188 175 N HA -0.171 4.477 4.740 -0.154 0.000 0.184 175 N C 1.792 177.318 175.510 0.027 0.000 1.018 175 N CA 1.806 54.847 53.050 -0.015 0.000 0.858 175 N CB -0.247 38.359 38.487 0.199 0.000 0.989 175 N HN 0.394 nan 8.380 nan 0.000 0.426 176 M N -0.156 119.446 119.600 0.003 0.000 2.108 176 M HA -0.095 4.292 4.480 -0.154 0.000 0.261 176 M C 2.276 178.557 176.300 -0.033 0.000 1.066 176 M CA 1.619 56.910 55.300 -0.014 0.000 1.107 176 M CB -0.522 32.059 32.600 -0.031 0.000 1.356 176 M HN 0.307 nan 8.290 nan 0.000 0.406 177 G N 0.321 109.061 108.800 -0.099 0.000 2.418 177 G HA2 -0.185 3.682 3.960 -0.154 0.000 0.217 177 G HA3 -0.185 3.682 3.960 -0.154 0.000 0.217 177 G C 1.666 176.478 174.900 -0.145 0.000 1.158 177 G CA 0.706 45.736 45.100 -0.117 0.000 0.771 177 G HN 0.243 nan 8.290 nan 0.000 0.545 178 K N 0.195 120.433 120.400 -0.270 0.000 2.097 178 K HA -0.016 4.211 4.320 -0.154 0.000 0.205 178 K C 2.063 178.571 176.600 -0.154 0.000 1.050 178 K CA 0.678 56.814 56.287 -0.252 0.000 0.938 178 K CB -0.577 31.691 32.500 -0.387 0.000 0.718 178 K HN 0.434 nan 8.250 nan 0.000 0.442 179 H N 0.525 119.517 119.070 -0.129 0.000 2.353 179 H HA -0.049 4.417 4.556 -0.150 0.000 0.300 179 H C 1.952 177.239 175.328 -0.069 0.000 1.090 179 H CA 1.512 57.513 56.048 -0.078 0.000 1.327 179 H CB 0.136 29.861 29.762 -0.061 0.000 1.383 179 H HN 0.195 nan 8.280 nan 0.000 0.508 180 A N 1.081 123.930 122.820 0.049 0.000 1.940 180 A HA -0.157 4.070 4.320 -0.154 0.000 0.219 180 A C 2.470 180.042 177.584 -0.019 0.000 1.176 180 A CA 1.274 53.309 52.037 -0.004 0.000 0.631 180 A CB -0.719 18.261 19.000 -0.033 0.000 0.814 180 A HN 0.288 nan 8.150 nan 0.000 0.446 181 L N -0.149 121.052 121.223 -0.036 0.000 2.141 181 L HA -0.092 4.156 4.340 -0.154 0.000 0.209 181 L C 2.375 179.223 176.870 -0.037 0.000 1.094 181 L CA 1.610 56.428 54.840 -0.037 0.000 0.763 181 L CB -0.417 41.608 42.059 -0.056 0.000 0.908 181 L HN 0.167 nan 8.230 nan 0.000 0.437 182 V N -0.150 119.734 119.914 -0.051 0.000 2.295 182 V HA -0.235 3.793 4.120 -0.154 0.000 0.246 182 V C 2.612 178.697 176.094 -0.015 0.000 1.049 182 V CA 1.853 64.126 62.300 -0.045 0.000 1.024 182 V CB -1.675 30.107 31.823 -0.068 0.000 0.648 182 V HN 0.604 nan 8.190 nan 0.000 0.447 183 G N -0.094 108.705 108.800 -0.002 0.000 2.440 183 G HA2 -0.275 3.592 3.960 -0.154 0.000 0.218 183 G HA3 -0.275 3.592 3.960 -0.154 0.000 0.218 183 G C 1.593 176.496 174.900 0.006 0.000 1.154 183 G CA 1.243 46.345 45.100 0.004 0.000 0.767 183 G HN 0.445 nan 8.290 nan 0.000 0.552 184 L N 1.064 122.291 121.223 0.008 0.000 2.017 184 L HA -0.023 4.224 4.340 -0.154 0.000 0.208 184 L C 2.898 179.784 176.870 0.026 0.000 1.073 184 L CA 2.716 57.578 54.840 0.037 0.000 0.745 184 L CB -1.122 40.972 42.059 0.058 0.000 0.894 184 L HN 0.202 nan 8.230 nan 0.000 0.432 185 T N -0.439 114.116 114.554 0.003 0.000 2.665 185 T HA -0.275 3.982 4.350 -0.154 0.000 0.268 185 T C 1.809 176.507 174.700 -0.004 0.000 1.035 185 T CA 2.121 64.215 62.100 -0.010 0.000 1.151 185 T CB -0.281 68.573 68.868 -0.023 0.000 0.862 185 T HN 0.523 nan 8.240 nan 0.000 0.438 186 Q N 0.491 120.291 119.800 0.000 0.000 2.016 186 Q HA -0.029 4.218 4.340 -0.154 0.000 0.200 186 Q C 2.849 178.856 176.000 0.013 0.000 0.978 186 Q CA 1.425 57.230 55.803 0.003 0.000 0.833 186 Q CB -0.228 28.513 28.738 0.004 0.000 0.895 186 Q HN 0.373 nan 8.270 nan 0.000 0.427 187 S N 0.770 116.484 115.700 0.022 0.000 2.368 187 S HA -0.167 4.210 4.470 -0.154 0.000 0.225 187 S C 2.030 176.657 174.600 0.045 0.000 1.030 187 S CA 1.140 59.360 58.200 0.035 0.000 0.999 187 S CB -0.263 62.963 63.200 0.042 0.000 0.844 187 S HN 0.491 nan 8.310 nan 0.000 0.459 188 A N 1.284 124.131 122.820 0.046 0.000 1.929 188 A HA 0.276 4.503 4.320 -0.154 0.000 0.216 188 A C 2.321 179.925 177.584 0.032 0.000 1.176 188 A CA 1.423 53.486 52.037 0.043 0.000 0.628 188 A CB -0.960 18.060 19.000 0.033 0.000 0.816 188 A HN 0.487 nan 8.150 nan 0.000 0.444 189 A N -0.083 122.746 122.820 0.015 0.000 1.883 189 A HA -0.104 4.123 4.320 -0.154 0.000 0.217 189 A C 2.148 179.741 177.584 0.015 0.000 1.186 189 A CA 1.822 53.862 52.037 0.005 0.000 0.624 189 A CB -0.715 18.277 19.000 -0.013 0.000 0.822 189 A HN 0.733 nan 8.150 nan 0.000 0.444 190 L N -0.147 121.087 121.223 0.018 0.000 2.017 190 L HA -0.157 4.091 4.340 -0.154 0.000 0.208 190 L C 2.301 179.200 176.870 0.047 0.000 1.073 190 L CA 2.804 57.657 54.840 0.022 0.000 0.745 190 L CB -0.482 41.589 42.059 0.021 0.000 0.894 190 L HN 0.608 nan 8.230 nan 0.000 0.432 191 E N -1.072 119.169 120.200 0.068 0.000 2.230 191 E HA -0.105 4.152 4.350 -0.154 0.000 0.192 191 E C 2.011 178.721 176.600 0.182 0.000 0.987 191 E CA 0.622 57.086 56.400 0.106 0.000 0.841 191 E CB -0.011 29.744 29.700 0.092 0.000 0.783 191 E HN 0.592 nan 8.360 nan 0.000 0.481 192 L N 0.001 121.317 121.223 0.156 0.000 2.529 192 L HA 0.217 4.464 4.340 -0.154 0.000 0.223 192 L C 2.410 179.419 176.870 0.232 0.000 1.113 192 L CA 0.338 55.318 54.840 0.233 0.000 0.861 192 L CB -0.101 42.030 42.059 0.119 0.000 1.012 192 L HN 0.150 nan 8.230 nan 0.000 0.461 193 A N 1.620 124.511 122.820 0.118 0.000 1.903 193 A HA -0.166 4.061 4.320 -0.154 0.000 0.219 193 A C -0.068 177.538 177.584 0.037 0.000 1.191 193 A CA 1.839 53.907 52.037 0.053 0.000 0.638 193 A CB -1.782 17.219 19.000 0.001 0.000 0.823 193 A HN 0.288 nan 8.150 nan 0.000 0.451 194 P HA -0.119 nan 4.420 nan 0.000 0.222 194 P C 0.375 177.520 177.300 -0.258 0.000 1.147 194 P CA 0.974 63.982 63.100 -0.154 0.000 0.790 194 P CB -0.191 31.357 31.700 -0.253 0.000 0.780 195 Y N -1.515 118.795 120.300 0.017 0.000 2.490 195 Y HA 0.349 4.805 4.550 -0.156 0.000 0.281 195 Y C 1.834 177.753 175.900 0.031 0.000 1.174 195 Y CA 0.404 58.518 58.100 0.023 0.000 1.295 195 Y CB -0.658 37.820 38.460 0.029 0.000 1.062 195 Y HN -0.030 nan 8.280 nan 0.000 0.522 196 G N 1.103 109.982 108.800 0.131 0.000 2.160 196 G HA2 -0.306 3.562 3.960 -0.154 0.000 0.251 196 G HA3 -0.306 3.562 3.960 -0.154 0.000 0.251 196 G C -0.104 174.868 174.900 0.120 0.000 1.008 196 G CA 0.074 45.231 45.100 0.094 0.000 0.724 196 G HN 0.365 nan 8.290 nan 0.000 0.514 197 I N 0.769 121.432 120.570 0.155 0.000 2.330 197 I HA 0.395 4.472 4.170 -0.154 0.000 0.289 197 I C 0.903 177.069 176.117 0.083 0.000 1.001 197 I CA -0.819 60.576 61.300 0.160 0.000 1.193 197 I CB 1.041 39.182 38.000 0.235 0.000 1.345 197 I HN 0.027 nan 8.210 nan 0.000 0.461 198 R N 4.858 125.382 120.500 0.039 0.000 2.459 198 R HA 0.692 4.939 4.340 -0.154 0.000 0.281 198 R C -1.057 175.220 176.300 -0.038 0.000 1.050 198 R CA -0.698 55.395 56.100 -0.012 0.000 1.055 198 R CB 1.719 31.999 30.300 -0.034 0.000 1.045 198 R HN 0.329 nan 8.270 nan 0.000 0.495 199 V N 3.178 123.065 119.914 -0.046 0.000 2.524 199 V HA 0.347 4.375 4.120 -0.154 0.000 0.297 199 V C -0.642 175.420 176.094 -0.053 0.000 1.035 199 V CA -0.905 61.359 62.300 -0.061 0.000 0.867 199 V CB 1.495 33.291 31.823 -0.045 0.000 1.004 199 V HN 0.806 nan 8.190 nan 0.000 0.426 200 N N 2.110 120.773 118.700 -0.061 0.000 2.697 200 N HA 0.774 5.422 4.740 -0.154 0.000 0.272 200 N C -0.346 175.138 175.510 -0.042 0.000 1.381 200 N CA -0.406 52.618 53.050 -0.043 0.000 0.797 200 N CB 2.877 41.341 38.487 -0.040 0.000 1.523 200 N HN 0.793 nan 8.380 nan 0.000 0.518 201 G N -0.523 108.261 108.800 -0.026 0.000 2.563 201 G HA2 0.596 4.464 3.960 -0.154 0.000 0.302 201 G HA3 0.596 4.464 3.960 -0.154 0.000 0.302 201 G C -1.379 173.515 174.900 -0.011 0.000 1.301 201 G CA -0.327 44.757 45.100 -0.027 0.000 0.965 201 G HN 0.247 nan 8.290 nan 0.000 0.480 202 V N 0.486 120.390 119.914 -0.017 0.000 2.487 202 V HA 0.703 4.731 4.120 -0.154 0.000 0.298 202 V C 0.117 176.197 176.094 -0.023 0.000 1.028 202 V CA -0.712 61.583 62.300 -0.009 0.000 0.860 202 V CB 1.595 33.415 31.823 -0.005 0.000 0.991 202 V HN 1.151 nan 8.190 nan 0.000 0.427 203 A N 7.265 130.072 122.820 -0.023 0.000 2.508 203 A HA 0.812 5.040 4.320 -0.154 0.000 0.336 203 A C -2.746 174.817 177.584 -0.035 0.000 1.360 203 A CA -1.644 50.373 52.037 -0.034 0.000 0.841 203 A CB 0.514 19.493 19.000 -0.036 0.000 1.136 203 A HN 0.594 nan 8.150 nan 0.000 0.489 204 P HA 0.252 nan 4.420 nan 0.000 0.272 204 P C 0.991 178.253 177.300 -0.063 0.000 1.230 204 P CA 0.284 63.350 63.100 -0.056 0.000 0.788 204 P CB 1.185 32.840 31.700 -0.076 0.000 0.949 205 G N 0.500 109.264 108.800 -0.060 0.000 2.593 205 G HA2 0.187 4.054 3.960 -0.154 0.000 0.212 205 G HA3 0.187 4.054 3.960 -0.154 0.000 0.212 205 G C -0.551 174.276 174.900 -0.122 0.000 1.934 205 G CA -0.008 45.056 45.100 -0.060 0.000 0.861 205 G HN 0.423 nan 8.290 nan 0.000 0.629 206 V N 1.202 121.056 119.914 -0.099 0.000 2.347 206 V HA 0.568 4.596 4.120 -0.154 0.000 0.280 206 V C 0.341 176.371 176.094 -0.106 0.000 1.021 206 V CA -0.230 61.981 62.300 -0.150 0.000 0.847 206 V CB 0.782 32.559 31.823 -0.077 0.000 0.990 206 V HN 0.540 nan 8.190 nan 0.000 0.444 207 S N 4.519 120.139 115.700 -0.134 0.000 4.225 207 S HA 0.583 4.960 4.470 -0.154 0.000 0.215 207 S C 0.008 174.545 174.600 -0.105 0.000 1.051 207 S CA -0.671 57.471 58.200 -0.097 0.000 1.729 207 S CB 0.421 63.568 63.200 -0.089 0.000 0.892 207 S HN 0.539 nan 8.310 nan 0.000 0.720 208 L N 3.295 124.462 121.223 -0.094 0.000 2.615 208 L HA 0.121 4.368 4.340 -0.154 0.000 0.271 208 L C -0.251 176.551 176.870 -0.113 0.000 1.183 208 L CA -0.510 54.281 54.840 -0.081 0.000 0.933 208 L CB -0.157 41.864 42.059 -0.064 0.000 1.199 208 L HN 0.449 nan 8.230 nan 0.000 0.487 209 L N 5.556 126.723 121.223 -0.093 0.000 2.472 209 L HA 0.305 4.553 4.340 -0.154 0.000 0.260 209 L C -1.662 175.162 176.870 -0.076 0.000 1.209 209 L CA -1.672 53.101 54.840 -0.111 0.000 0.817 209 L CB -0.425 41.595 42.059 -0.065 0.000 1.106 209 L HN 0.361 nan 8.230 nan 0.000 0.479 210 P HA 0.004 nan 4.420 nan 0.000 0.266 210 P C 1.091 178.397 177.300 0.009 0.000 1.195 210 P CA -0.211 62.883 63.100 -0.010 0.000 0.768 210 P CB 0.412 32.137 31.700 0.040 0.000 0.838 211 V N 1.052 120.976 119.914 0.017 0.000 2.392 211 V HA -0.224 3.804 4.120 -0.154 0.000 0.249 211 V C 1.724 177.833 176.094 0.025 0.000 1.059 211 V CA 2.037 64.347 62.300 0.017 0.000 1.051 211 V CB -1.957 29.876 31.823 0.017 0.000 0.658 211 V HN 0.522 nan 8.190 nan 0.000 0.455 212 A N -0.557 122.285 122.820 0.037 0.000 2.251 212 A HA 0.370 4.598 4.320 -0.154 0.000 0.209 212 A C 1.341 178.954 177.584 0.048 0.000 1.187 212 A CA 0.323 52.384 52.037 0.040 0.000 0.823 212 A CB -0.403 18.625 19.000 0.045 0.000 0.846 212 A HN 0.630 nan 8.150 nan 0.000 0.486 213 M N 1.063 120.694 119.600 0.051 0.000 2.219 213 M HA 0.392 4.780 4.480 -0.154 0.000 0.353 213 M C 0.677 177.011 176.300 0.057 0.000 1.304 213 M CA -0.058 55.281 55.300 0.064 0.000 1.115 213 M CB 0.611 33.251 32.600 0.067 0.000 1.664 213 M HN 0.284 nan 8.290 nan 0.000 0.459 214 G N 2.601 111.438 108.800 0.062 0.000 2.569 214 G HA2 0.070 3.937 3.960 -0.154 0.000 0.249 214 G HA3 0.070 3.937 3.960 -0.154 0.000 0.249 214 G C 0.289 175.223 174.900 0.056 0.000 1.216 214 G CA -0.406 44.724 45.100 0.051 0.000 0.845 214 G HN 0.933 nan 8.290 nan 0.000 0.568 215 E N 0.173 120.399 120.200 0.043 0.000 2.110 215 E HA -0.131 4.127 4.350 -0.154 0.000 0.193 215 E C 2.233 178.861 176.600 0.048 0.000 0.988 215 E CA 1.717 58.142 56.400 0.042 0.000 0.804 215 E CB -0.015 29.703 29.700 0.030 0.000 0.745 215 E HN 0.716 nan 8.360 nan 0.000 0.458 216 E N 0.062 120.287 120.200 0.042 0.000 2.085 216 E HA -0.238 4.019 4.350 -0.154 0.000 0.194 216 E C 2.070 178.701 176.600 0.051 0.000 0.994 216 E CA 1.257 57.679 56.400 0.037 0.000 0.801 216 E CB -0.132 29.583 29.700 0.026 0.000 0.743 216 E HN 0.402 nan 8.360 nan 0.000 0.453 217 E N 1.203 121.450 120.200 0.079 0.000 2.072 217 E HA -0.190 4.068 4.350 -0.154 0.000 0.191 217 E C 1.855 178.582 176.600 0.213 0.000 0.985 217 E CA 0.962 57.440 56.400 0.130 0.000 0.801 217 E CB 0.176 29.970 29.700 0.156 0.000 0.750 217 E HN 0.086 nan 8.360 nan 0.000 0.452 218 K N 0.467 120.968 120.400 0.168 0.000 2.032 218 K HA -0.178 4.049 4.320 -0.154 0.000 0.209 218 K C 1.870 178.567 176.600 0.163 0.000 1.048 218 K CA 1.657 58.048 56.287 0.174 0.000 0.927 218 K CB -0.105 32.452 32.500 0.094 0.000 0.712 218 K HN 0.147 nan 8.250 nan 0.000 0.441 219 D N 0.739 121.196 120.400 0.094 0.000 2.178 219 D HA -0.113 4.434 4.640 -0.154 0.000 0.201 219 D C 1.678 177.999 176.300 0.035 0.000 0.980 219 D CA 1.091 55.126 54.000 0.058 0.000 0.842 219 D CB 0.008 40.827 40.800 0.031 0.000 0.948 219 D HN 0.178 nan 8.370 nan 0.000 0.472 220 K N -0.420 119.984 120.400 0.007 0.000 2.063 220 K HA -0.169 4.058 4.320 -0.154 0.000 0.208 220 K C 2.166 178.654 176.600 -0.186 0.000 1.048 220 K CA 1.126 57.342 56.287 -0.118 0.000 0.928 220 K CB -0.173 32.212 32.500 -0.192 0.000 0.713 220 K HN 0.236 nan 8.250 nan 0.000 0.442 221 W N 1.042 122.337 121.300 -0.009 0.000 2.379 221 W HA -0.059 4.508 4.660 -0.154 0.000 0.307 221 W C 2.345 178.852 176.519 -0.020 0.000 1.200 221 W CA 0.757 58.093 57.345 -0.016 0.000 1.297 221 W CB -0.125 29.323 29.460 -0.020 0.000 1.140 221 W HN -0.008 nan 8.180 nan 0.000 0.507 222 R N 0.467 121.089 120.500 0.204 0.000 2.103 222 R HA -0.215 4.032 4.340 -0.154 0.000 0.242 222 R C 2.030 178.364 176.300 0.057 0.000 1.142 222 R CA 2.117 58.284 56.100 0.111 0.000 0.960 222 R CB -0.616 29.729 30.300 0.074 0.000 0.858 222 R HN 0.185 nan 8.270 nan 0.000 0.439 223 R N 1.130 121.643 120.500 0.022 0.000 2.285 223 R HA -0.039 4.208 4.340 -0.154 0.000 0.213 223 R C 1.365 177.650 176.300 -0.025 0.000 1.068 223 R CA 1.257 57.351 56.100 -0.010 0.000 1.004 223 R CB -0.247 30.035 30.300 -0.031 0.000 0.873 223 R HN 0.126 nan 8.270 nan 0.000 0.467 224 K N 0.529 120.917 120.400 -0.020 0.000 2.217 224 K HA 0.084 4.311 4.320 -0.154 0.000 0.202 224 K C -0.128 176.473 176.600 0.003 0.000 1.051 224 K CA 0.567 56.836 56.287 -0.030 0.000 0.952 224 K CB 0.321 32.806 32.500 -0.025 0.000 0.736 224 K HN -0.016 nan 8.250 nan 0.000 0.453 225 V N 3.244 123.175 119.914 0.029 0.000 2.427 225 V HA 0.039 4.067 4.120 -0.154 0.000 0.268 225 V C -1.734 174.363 176.094 0.005 0.000 1.046 225 V CA -1.164 61.153 62.300 0.028 0.000 0.970 225 V CB 1.070 32.917 31.823 0.041 0.000 1.001 225 V HN 0.028 nan 8.190 nan 0.000 0.476 226 P HA -0.101 nan 4.420 nan 0.000 0.215 226 P C 0.570 177.865 177.300 -0.008 0.000 1.153 226 P CA 0.634 63.727 63.100 -0.012 0.000 0.853 226 P CB 0.202 31.893 31.700 -0.016 0.000 0.788 227 L N -0.311 120.909 121.223 -0.005 0.000 2.375 227 L HA 0.444 4.692 4.340 -0.154 0.000 0.276 227 L C 1.107 177.975 176.870 -0.003 0.000 1.162 227 L CA 0.440 55.277 54.840 -0.005 0.000 0.991 227 L CB -1.158 40.897 42.059 -0.007 0.000 1.315 227 L HN 0.288 nan 8.230 nan 0.000 0.431 228 G N 2.449 111.248 108.800 -0.003 0.000 2.194 228 G HA2 -0.263 3.604 3.960 -0.154 0.000 0.236 228 G HA3 -0.263 3.604 3.960 -0.154 0.000 0.236 228 G C 0.575 175.476 174.900 0.003 0.000 0.987 228 G CA -0.092 45.008 45.100 -0.001 0.000 0.635 228 G HN 0.519 nan 8.290 nan 0.000 0.520 229 R N -0.807 119.696 120.500 0.005 0.000 3.333 229 R HA -0.207 4.040 4.340 -0.154 0.000 0.256 229 R C 0.708 177.020 176.300 0.019 0.000 1.010 229 R CA 2.062 58.168 56.100 0.010 0.000 0.680 229 R CB -2.291 28.011 30.300 0.004 0.000 1.102 229 R HN 1.357 nan 8.270 nan 0.000 0.440 230 R N -0.998 119.515 120.500 0.021 0.000 2.692 230 R HA 0.332 4.580 4.340 -0.154 0.000 0.269 230 R C -0.347 175.965 176.300 0.021 0.000 1.030 230 R CA -1.164 54.949 56.100 0.023 0.000 0.882 230 R CB 1.361 31.668 30.300 0.012 0.000 1.250 230 R HN 0.030 nan 8.270 nan 0.000 0.465 231 E N 1.828 122.038 120.200 0.017 0.000 2.374 231 E HA 0.326 4.583 4.350 -0.154 0.000 0.260 231 E C -0.411 176.182 176.600 -0.012 0.000 1.101 231 E CA -0.366 56.034 56.400 -0.000 0.000 0.907 231 E CB 0.947 30.638 29.700 -0.014 0.000 1.014 231 E HN 0.654 nan 8.360 nan 0.000 0.427 232 A N 2.285 125.091 122.820 -0.024 0.000 2.477 232 A HA 0.224 4.452 4.320 -0.154 0.000 0.246 232 A C 0.602 178.170 177.584 -0.026 0.000 1.078 232 A CA 0.118 52.140 52.037 -0.025 0.000 0.770 232 A CB -0.166 18.815 19.000 -0.032 0.000 1.011 232 A HN 0.733 nan 8.150 nan 0.000 0.494 233 S N 1.834 117.523 115.700 -0.020 0.000 2.584 233 S HA 0.406 4.783 4.470 -0.154 0.000 0.270 233 S C 1.302 175.889 174.600 -0.022 0.000 1.346 233 S CA -0.134 58.054 58.200 -0.019 0.000 1.018 233 S CB 1.036 64.229 63.200 -0.013 0.000 0.899 233 S HN 1.600 nan 8.310 nan 0.000 0.542 234 A N 1.388 124.196 122.820 -0.021 0.000 1.933 234 A HA -0.117 4.111 4.320 -0.154 0.000 0.218 234 A C 2.220 179.795 177.584 -0.015 0.000 1.175 234 A CA 1.456 53.481 52.037 -0.021 0.000 0.628 234 A CB -1.094 17.894 19.000 -0.019 0.000 0.814 234 A HN 1.013 nan 8.150 nan 0.000 0.444 235 E N -0.131 120.063 120.200 -0.010 0.000 2.153 235 E HA -0.285 3.973 4.350 -0.154 0.000 0.194 235 E C 1.908 178.505 176.600 -0.005 0.000 0.988 235 E CA 1.356 57.754 56.400 -0.004 0.000 0.811 235 E CB -0.501 29.199 29.700 -0.000 0.000 0.746 235 E HN 0.774 nan 8.360 nan 0.000 0.466 236 Q N 0.230 120.024 119.800 -0.009 0.000 2.084 236 Q HA -0.130 4.118 4.340 -0.154 0.000 0.202 236 Q C 2.313 178.307 176.000 -0.010 0.000 0.978 236 Q CA 1.243 57.039 55.803 -0.011 0.000 0.844 236 Q CB -0.025 28.704 28.738 -0.015 0.000 0.898 236 Q HN 0.347 nan 8.270 nan 0.000 0.426 237 I N 0.648 121.209 120.570 -0.015 0.000 2.179 237 I HA -0.220 3.857 4.170 -0.154 0.000 0.242 237 I C 2.352 178.466 176.117 -0.006 0.000 1.088 237 I CA 1.341 62.632 61.300 -0.015 0.000 1.357 237 I CB -1.615 36.370 38.000 -0.025 0.000 1.051 237 I HN 0.127 nan 8.210 nan 0.000 0.409 238 A N 0.550 123.366 122.820 -0.006 0.000 1.940 238 A HA -0.228 3.999 4.320 -0.154 0.000 0.219 238 A C 2.003 179.594 177.584 0.012 0.000 1.176 238 A CA 1.897 53.932 52.037 -0.003 0.000 0.631 238 A CB -0.633 18.365 19.000 -0.003 0.000 0.814 238 A HN 0.362 nan 8.150 nan 0.000 0.446 239 D N 0.040 120.450 120.400 0.017 0.000 2.149 239 D HA -0.104 4.443 4.640 -0.154 0.000 0.198 239 D C 2.207 178.549 176.300 0.070 0.000 0.990 239 D CA 1.555 55.576 54.000 0.035 0.000 0.839 239 D CB -0.319 40.491 40.800 0.017 0.000 0.948 239 D HN 0.451 nan 8.370 nan 0.000 0.460 240 A N 0.432 123.286 122.820 0.056 0.000 1.929 240 A HA -0.092 4.136 4.320 -0.154 0.000 0.216 240 A C 2.548 180.207 177.584 0.126 0.000 1.176 240 A CA 0.939 53.038 52.037 0.103 0.000 0.628 240 A CB -0.603 18.431 19.000 0.057 0.000 0.816 240 A HN 0.133 nan 8.150 nan 0.000 0.444 241 V N 0.050 119.994 119.914 0.051 0.000 2.287 241 V HA -0.274 3.753 4.120 -0.154 0.000 0.248 241 V C 2.377 178.473 176.094 0.004 0.000 1.053 241 V CA 2.082 64.387 62.300 0.008 0.000 1.027 241 V CB -0.757 31.048 31.823 -0.029 0.000 0.646 241 V HN 0.497 nan 8.190 nan 0.000 0.447 242 I N -0.509 120.077 120.570 0.025 0.000 2.208 242 I HA -0.228 3.849 4.170 -0.154 0.000 0.245 242 I C 2.163 178.327 176.117 0.077 0.000 1.097 242 I CA 1.445 62.763 61.300 0.029 0.000 1.363 242 I CB -0.849 37.180 38.000 0.047 0.000 1.051 242 I HN 0.367 nan 8.210 nan 0.000 0.413 243 F N 0.859 120.806 119.950 -0.006 0.000 2.095 243 F HA -0.212 4.312 4.527 -0.005 0.000 0.298 243 F C 2.216 178.020 175.800 0.007 0.000 1.104 243 F CA 1.718 59.721 58.000 0.005 0.000 1.232 243 F CB -0.580 38.422 39.000 0.002 0.000 0.987 243 F HN -0.030 nan 8.300 nan 0.000 0.475 244 L N 0.172 121.270 121.223 -0.208 0.000 2.201 244 L HA -0.147 4.101 4.340 -0.154 0.000 0.212 244 L C 2.462 179.188 176.870 -0.239 0.000 1.105 244 L CA 1.178 55.831 54.840 -0.311 0.000 0.775 244 L CB -0.705 41.297 42.059 -0.096 0.000 0.913 244 L HN 0.311 nan 8.230 nan 0.000 0.440 245 V N -3.723 116.102 119.914 -0.149 0.000 3.129 245 V HA 0.029 4.057 4.120 -0.154 0.000 0.259 245 V C 1.495 177.562 176.094 -0.045 0.000 1.116 245 V CA 0.414 62.663 62.300 -0.086 0.000 1.127 245 V CB -0.582 31.187 31.823 -0.090 0.000 0.742 245 V HN 0.407 nan 8.190 nan 0.000 0.474 246 S N 0.816 116.460 115.700 -0.094 0.000 2.608 246 S HA 0.485 4.862 4.470 -0.154 0.000 0.261 246 S C 1.459 176.011 174.600 -0.080 0.000 1.314 246 S CA 0.193 58.365 58.200 -0.047 0.000 0.992 246 S CB 0.901 64.088 63.200 -0.021 0.000 0.935 246 S HN 0.665 nan 8.310 nan 0.000 0.564 247 G N 0.276 109.061 108.800 -0.026 0.000 2.509 247 G HA2 -0.058 3.809 3.960 -0.154 0.000 0.218 247 G HA3 -0.058 3.809 3.960 -0.154 0.000 0.218 247 G C 1.161 176.046 174.900 -0.026 0.000 1.124 247 G CA 0.461 45.549 45.100 -0.020 0.000 0.776 247 G HN 0.703 nan 8.290 nan 0.000 0.547 248 S N 0.132 115.812 115.700 -0.034 0.000 2.603 248 S HA 0.262 4.639 4.470 -0.154 0.000 0.229 248 S C 1.800 176.340 174.600 -0.099 0.000 0.972 248 S CA 0.601 58.817 58.200 0.027 0.000 0.935 248 S CB 0.180 63.505 63.200 0.207 0.000 0.769 248 S HN 0.540 nan 8.310 nan 0.000 0.536 249 A N 1.075 123.714 122.820 -0.302 0.000 2.606 249 A HA 0.206 4.433 4.320 -0.154 0.000 0.290 249 A C 1.579 179.082 177.584 -0.135 0.000 1.174 249 A CA -0.398 51.411 52.037 -0.380 0.000 0.958 249 A CB -0.110 18.414 19.000 -0.793 0.000 1.194 249 A HN 0.511 nan 8.150 nan 0.000 0.526 250 Q N -1.453 118.323 119.800 -0.040 0.000 2.364 250 Q HA -0.165 4.083 4.340 -0.154 0.000 0.209 250 Q C 1.099 177.151 176.000 0.086 0.000 0.977 250 Q CA 1.604 57.417 55.803 0.017 0.000 0.885 250 Q CB -0.455 28.307 28.738 0.040 0.000 0.941 250 Q HN 0.638 nan 8.270 nan 0.000 0.464 251 Y N 0.816 121.099 120.300 -0.027 0.000 2.458 251 Y HA 0.382 4.835 4.550 -0.161 0.000 0.256 251 Y C 0.034 175.929 175.900 -0.007 0.000 1.159 251 Y CA -0.764 57.331 58.100 -0.008 0.000 1.261 251 Y CB 0.742 39.205 38.460 0.006 0.000 1.119 251 Y HN -0.027 nan 8.280 nan 0.000 0.524 252 I N 1.025 121.605 120.570 0.017 0.000 2.312 252 I HA 0.241 4.318 4.170 -0.154 0.000 0.291 252 I C 0.061 176.135 176.117 -0.072 0.000 1.031 252 I CA -0.041 61.247 61.300 -0.020 0.000 1.293 252 I CB 1.131 39.129 38.000 -0.003 0.000 1.403 252 I HN -0.077 nan 8.210 nan 0.000 0.484 253 T N 3.720 118.223 114.554 -0.085 0.000 2.956 253 T HA 0.527 4.784 4.350 -0.154 0.000 0.312 253 T C 0.363 175.031 174.700 -0.053 0.000 1.151 253 T CA 0.286 62.342 62.100 -0.074 0.000 1.024 253 T CB 1.431 70.248 68.868 -0.087 0.000 1.140 253 T HN 0.955 nan 8.240 nan 0.000 0.473 254 G N 2.546 111.325 108.800 -0.036 0.000 2.153 254 G HA2 -0.204 3.663 3.960 -0.154 0.000 0.252 254 G HA3 -0.204 3.663 3.960 -0.154 0.000 0.252 254 G C 0.098 174.990 174.900 -0.012 0.000 0.994 254 G CA 0.421 45.507 45.100 -0.023 0.000 0.698 254 G HN 0.933 nan 8.290 nan 0.000 0.521 255 S N -0.379 115.317 115.700 -0.007 0.000 2.525 255 S HA 0.743 5.120 4.470 -0.154 0.000 0.290 255 S C 0.200 174.805 174.600 0.009 0.000 1.152 255 S CA -0.465 57.742 58.200 0.011 0.000 1.072 255 S CB 1.623 64.844 63.200 0.035 0.000 1.027 255 S HN 0.371 nan 8.310 nan 0.000 0.500 256 I N 3.212 123.787 120.570 0.009 0.000 2.382 256 I HA 0.375 4.452 4.170 -0.154 0.000 0.286 256 I C -0.719 175.406 176.117 0.014 0.000 1.002 256 I CA -0.396 60.905 61.300 0.002 0.000 1.135 256 I CB 1.140 39.129 38.000 -0.018 0.000 1.288 256 I HN 0.450 nan 8.210 nan 0.000 0.448 257 I N 6.744 127.329 120.570 0.026 0.000 2.301 257 I HA 0.206 4.283 4.170 -0.154 0.000 0.292 257 I C 0.327 176.448 176.117 0.007 0.000 1.046 257 I CA -0.577 60.741 61.300 0.029 0.000 1.282 257 I CB 0.429 38.466 38.000 0.061 0.000 1.409 257 I HN 0.456 nan 8.210 nan 0.000 0.484 258 K N 5.201 125.600 120.400 -0.001 0.000 2.350 258 K HA 0.319 4.546 4.320 -0.154 0.000 0.279 258 K C -0.528 176.064 176.600 -0.012 0.000 1.027 258 K CA -0.204 56.078 56.287 -0.010 0.000 0.969 258 K CB 1.308 33.802 32.500 -0.009 0.000 0.954 258 K HN 0.368 nan 8.250 nan 0.000 0.474 259 V N 4.076 123.980 119.914 -0.017 0.000 2.383 259 V HA 0.043 4.071 4.120 -0.154 0.000 0.261 259 V C -0.319 175.761 176.094 -0.022 0.000 0.987 259 V CA -0.468 61.821 62.300 -0.020 0.000 0.853 259 V CB 0.437 32.248 31.823 -0.019 0.000 1.095 259 V HN 0.914 nan 8.190 nan 0.000 0.461 260 D N 1.362 121.752 120.400 -0.016 0.000 2.539 260 D HA 0.154 4.702 4.640 -0.154 0.000 0.232 260 D C 1.361 177.659 176.300 -0.003 0.000 1.256 260 D CA 0.421 54.414 54.000 -0.012 0.000 0.810 260 D CB 0.757 41.552 40.800 -0.007 0.000 1.090 260 D HN 0.604 nan 8.370 nan 0.000 0.519 261 G N 0.583 109.378 108.800 -0.007 0.000 2.203 261 G HA2 -0.131 3.736 3.960 -0.154 0.000 0.263 261 G HA3 -0.131 3.736 3.960 -0.154 0.000 0.263 261 G C 1.276 176.175 174.900 -0.001 0.000 1.012 261 G CA 0.808 45.906 45.100 -0.004 0.000 0.749 261 G HN 1.454 nan 8.290 nan 0.000 0.512 262 G N -1.741 107.059 108.800 -0.000 0.000 2.159 262 G HA2 -0.163 3.704 3.960 -0.154 0.000 0.256 262 G HA3 -0.163 3.704 3.960 -0.154 0.000 0.256 262 G C 1.181 176.086 174.900 0.007 0.000 0.977 262 G CA 1.080 46.181 45.100 0.001 0.000 0.652 262 G HN 1.606 nan 8.290 nan 0.000 0.531 263 L N 2.145 123.379 121.223 0.018 0.000 2.043 263 L HA -0.021 4.227 4.340 -0.154 0.000 0.212 263 L C 2.876 179.769 176.870 0.039 0.000 1.075 263 L CA 3.425 58.288 54.840 0.038 0.000 0.752 263 L CB -0.616 41.483 42.059 0.067 0.000 0.891 263 L HN 0.822 nan 8.230 nan 0.000 0.432 264 S N -1.582 114.138 115.700 0.033 0.000 2.515 264 S HA -0.073 4.304 4.470 -0.154 0.000 0.231 264 S C 1.786 176.405 174.600 0.032 0.000 0.987 264 S CA 0.923 59.145 58.200 0.037 0.000 0.936 264 S CB -0.773 62.443 63.200 0.028 0.000 0.766 264 S HN 0.539 nan 8.310 nan 0.000 0.528 265 L N 1.235 122.470 121.223 0.020 0.000 2.492 265 L HA 0.232 4.479 4.340 -0.154 0.000 0.223 265 L C 0.094 176.969 176.870 0.009 0.000 1.132 265 L CA -0.078 54.773 54.840 0.018 0.000 0.850 265 L CB -0.217 41.848 42.059 0.010 0.000 0.966 265 L HN 0.175 nan 8.230 nan 0.000 0.454 266 V N 0.908 120.814 119.914 -0.013 0.000 2.408 266 V HA 0.052 4.080 4.120 -0.154 0.000 0.267 266 V C 0.215 176.275 176.094 -0.056 0.000 1.047 266 V CA -0.794 61.455 62.300 -0.085 0.000 0.937 266 V CB 0.114 31.881 31.823 -0.093 0.000 0.999 266 V HN 0.374 nan 8.190 nan 0.000 0.472 267 H N 3.619 122.694 119.070 0.009 0.000 2.745 267 H HA 0.650 5.114 4.556 -0.154 0.000 0.373 267 H C 0.481 175.809 175.328 -0.000 0.000 1.226 267 H CA 0.061 56.114 56.048 0.008 0.000 1.435 267 H CB 0.352 30.117 29.762 0.006 0.000 1.461 267 H HN 0.729 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.958 122.820 0.229 0.000 2.254 268 A HA 0.000 4.227 4.320 -0.154 0.000 0.244 268 A CA 0.000 52.122 52.037 0.141 0.000 0.836 268 A CB 0.000 19.056 19.000 0.093 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486