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 2gcg_1_D DATA FIRST_RESID 6 DATA SEQUENCE LMKVFVTRRI PAEGRVALAR AADCEVEQWD SDEPIPAKEL ERGVAGAHGL DATA SEQUENCE LCLLSDHVDK RILDAAGANL KVISTMSVGI DHLALDEIKK RGIRVGYTPD DATA SEQUENCE VLTDTTAELA VSLLLTTCRR LPEAIEEVKN GGWTSWKPLW LCGYGLTQST DATA SEQUENCE VGIIGLGRIG QAIARRLKPF GVQRFLYTGR QPRPEEAAEF QAEFVSTPEL DATA SEQUENCE AAQSDFIVVA CSLTPATEGL CNKDFFQKMK ETAVFINISR GDVVNQDDLY DATA SEQUENCE QALASGKIAA AGLDVTSPEP LPTNHPLLTL KNCVILPHIG SATHRTRNTM DATA SEQUENCE SLLAANNLLA GLRGEPMPSE LKL 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.822 176.870 -0.080 0.000 1.165 6 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 6 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 7 M N 1.812 121.333 119.600 -0.132 0.000 2.409 7 M HA 0.501 4.980 4.480 -0.001 0.000 0.329 7 M C -0.109 176.185 176.300 -0.010 0.000 1.180 7 M CA -0.625 54.522 55.300 -0.255 0.000 1.053 7 M CB 1.757 34.133 32.600 -0.372 0.000 1.586 7 M HN 0.498 nan 8.290 nan 0.000 0.461 8 K N 1.572 122.079 120.400 0.178 0.000 2.183 8 K HA 0.596 4.916 4.320 -0.001 0.000 0.274 8 K C -1.532 175.185 176.600 0.195 0.000 1.009 8 K CA -0.416 55.981 56.287 0.183 0.000 0.888 8 K CB 1.321 33.933 32.500 0.187 0.000 1.078 8 K HN 0.526 nan 8.250 nan 0.000 0.459 9 V N 5.248 125.250 119.914 0.146 0.000 2.555 9 V HA 0.387 4.506 4.120 -0.001 0.000 0.302 9 V C -0.812 175.396 176.094 0.189 0.000 1.038 9 V CA -0.869 61.517 62.300 0.143 0.000 0.887 9 V CB 1.395 33.266 31.823 0.081 0.000 0.991 9 V HN 0.657 nan 8.190 nan 0.000 0.434 10 F N 4.852 124.836 119.950 0.058 0.000 2.427 10 F HA 0.738 5.264 4.527 -0.001 0.000 0.346 10 F C -0.440 175.399 175.800 0.064 0.000 1.120 10 F CA -0.408 57.626 58.000 0.057 0.000 1.033 10 F CB 1.505 40.530 39.000 0.042 0.000 1.126 10 F HN 0.257 nan 8.300 nan 0.000 0.462 11 V N 4.684 124.091 119.914 -0.844 0.000 2.487 11 V HA 0.214 4.334 4.120 -0.001 0.000 0.298 11 V C 0.500 176.133 176.094 -0.768 0.000 1.028 11 V CA -0.290 61.673 62.300 -0.561 0.000 0.860 11 V CB 1.539 33.207 31.823 -0.260 0.000 0.991 11 V HN 0.858 nan 8.190 nan 0.000 0.427 12 T N 1.422 115.762 114.554 -0.356 0.000 3.086 12 T HA 0.410 4.760 4.350 -0.001 0.000 0.250 12 T C 0.530 175.346 174.700 0.193 0.000 1.074 12 T CA 0.081 62.138 62.100 -0.071 0.000 0.988 12 T CB 0.137 69.064 68.868 0.098 0.000 0.988 12 T HN 0.582 nan 8.240 nan 0.000 0.530 13 R N -0.381 120.171 120.500 0.087 0.000 2.829 13 R HA 0.307 4.647 4.340 -0.001 0.000 0.283 13 R C -1.259 175.025 176.300 -0.025 0.000 1.013 13 R CA -0.977 55.178 56.100 0.091 0.000 0.848 13 R CB 1.206 31.575 30.300 0.114 0.000 1.291 13 R HN 0.108 nan 8.270 nan 0.000 0.496 14 R N 2.072 122.531 120.500 -0.068 0.000 2.484 14 R HA 0.184 4.523 4.340 -0.001 0.000 0.293 14 R C 0.350 176.626 176.300 -0.041 0.000 1.023 14 R CA 0.396 56.454 56.100 -0.070 0.000 1.037 14 R CB -0.223 30.024 30.300 -0.088 0.000 0.951 14 R HN 0.361 nan 8.270 nan 0.000 0.418 15 I N 0.210 120.758 120.570 -0.037 0.000 2.863 15 I HA 0.585 4.754 4.170 -0.001 0.000 0.311 15 I C -2.377 173.727 176.117 -0.021 0.000 1.026 15 I CA -3.432 57.853 61.300 -0.026 0.000 1.077 15 I CB 1.624 39.610 38.000 -0.024 0.000 1.262 15 I HN 0.265 nan 8.210 nan 0.000 0.461 16 P HA 0.061 nan 4.420 nan 0.000 0.268 16 P C 0.369 177.665 177.300 -0.007 0.000 1.208 16 P CA 0.062 63.158 63.100 -0.007 0.000 0.777 16 P CB 0.799 32.496 31.700 -0.006 0.000 0.875 17 A N 2.287 125.105 122.820 -0.002 0.000 1.940 17 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 17 A C 2.016 179.595 177.584 -0.007 0.000 1.176 17 A CA 1.621 53.654 52.037 -0.006 0.000 0.631 17 A CB -1.092 17.904 19.000 -0.005 0.000 0.814 17 A HN 0.651 nan 8.150 nan 0.000 0.446 18 E N -1.003 119.195 120.200 -0.005 0.000 2.118 18 E HA -0.155 4.194 4.350 -0.001 0.000 0.195 18 E C 2.055 178.650 176.600 -0.007 0.000 0.992 18 E CA 0.886 57.282 56.400 -0.006 0.000 0.804 18 E CB -0.268 29.429 29.700 -0.004 0.000 0.741 18 E HN 0.634 nan 8.360 nan 0.000 0.458 19 G N 0.222 109.017 108.800 -0.009 0.000 2.430 19 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.216 19 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.216 19 G C 1.578 176.471 174.900 -0.011 0.000 1.146 19 G CA 0.164 45.258 45.100 -0.009 0.000 0.793 19 G HN 0.068 nan 8.290 nan 0.000 0.537 20 R N -0.344 120.147 120.500 -0.014 0.000 2.066 20 R HA 0.035 4.375 4.340 -0.001 0.000 0.232 20 R C 2.684 178.976 176.300 -0.013 0.000 1.131 20 R CA 1.050 57.141 56.100 -0.017 0.000 0.955 20 R CB -0.403 29.886 30.300 -0.020 0.000 0.851 20 R HN 0.218 nan 8.270 nan 0.000 0.432 21 V N 0.618 120.526 119.914 -0.011 0.000 2.343 21 V HA -0.222 3.898 4.120 -0.001 0.000 0.247 21 V C 2.283 178.372 176.094 -0.007 0.000 1.051 21 V CA 1.932 64.226 62.300 -0.009 0.000 1.036 21 V CB -0.575 31.243 31.823 -0.008 0.000 0.654 21 V HN 0.503 nan 8.190 nan 0.000 0.451 22 A N -0.443 122.373 122.820 -0.007 0.000 1.933 22 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 22 A C 2.192 179.774 177.584 -0.004 0.000 1.175 22 A CA 1.701 53.735 52.037 -0.005 0.000 0.628 22 A CB -0.467 18.530 19.000 -0.004 0.000 0.814 22 A HN 0.516 nan 8.150 nan 0.000 0.444 23 L N -1.160 120.060 121.223 -0.005 0.000 2.156 23 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 23 L C 3.010 179.877 176.870 -0.004 0.000 1.095 23 L CA 0.870 55.708 54.840 -0.004 0.000 0.770 23 L CB -0.478 41.577 42.059 -0.006 0.000 0.914 23 L HN 0.439 nan 8.230 nan 0.000 0.439 24 A N 0.001 122.818 122.820 -0.006 0.000 2.015 24 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 24 A C 2.289 179.871 177.584 -0.004 0.000 1.163 24 A CA 1.089 53.123 52.037 -0.005 0.000 0.646 24 A CB -0.350 18.646 19.000 -0.007 0.000 0.806 24 A HN 0.301 nan 8.150 nan 0.000 0.448 25 R N -0.566 119.931 120.500 -0.004 0.000 2.299 25 R HA 0.206 4.545 4.340 -0.001 0.000 0.197 25 R C 0.442 176.739 176.300 -0.004 0.000 0.971 25 R CA 0.435 56.532 56.100 -0.004 0.000 1.030 25 R CB -0.053 30.245 30.300 -0.005 0.000 0.932 25 R HN 0.400 nan 8.270 nan 0.000 0.477 26 A N 0.451 123.269 122.820 -0.004 0.000 2.316 26 A HA 0.480 4.799 4.320 -0.001 0.000 0.311 26 A C 0.999 178.580 177.584 -0.006 0.000 1.339 26 A CA -0.188 51.846 52.037 -0.005 0.000 0.960 26 A CB 0.766 19.763 19.000 -0.005 0.000 1.152 26 A HN 0.303 nan 8.150 nan 0.000 0.547 27 A N 2.404 125.219 122.820 -0.007 0.000 2.067 27 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 27 A C 1.441 179.018 177.584 -0.012 0.000 1.158 27 A CA 1.701 53.733 52.037 -0.008 0.000 0.661 27 A CB -0.294 18.702 19.000 -0.007 0.000 0.801 27 A HN 0.800 nan 8.150 nan 0.000 0.452 28 D N -1.390 118.999 120.400 -0.018 0.000 2.349 28 D HA 0.054 4.693 4.640 -0.001 0.000 0.224 28 D C 0.487 176.764 176.300 -0.039 0.000 1.029 28 D CA 0.090 54.071 54.000 -0.031 0.000 0.879 28 D CB -0.798 39.981 40.800 -0.036 0.000 0.906 28 D HN 0.297 nan 8.370 nan 0.000 0.528 29 C N -0.006 119.281 119.300 -0.021 0.000 2.595 29 C HA 0.658 5.117 4.460 -0.001 0.000 0.338 29 C C -0.242 174.750 174.990 0.004 0.000 1.219 29 C CA -0.877 58.133 59.018 -0.012 0.000 1.811 29 C CB 1.773 29.512 27.740 -0.002 0.000 2.313 29 C HN 0.275 nan 8.230 nan 0.000 0.499 30 E N 0.770 120.983 120.200 0.021 0.000 2.283 30 E HA 0.418 4.767 4.350 -0.001 0.000 0.258 30 E C -1.575 175.055 176.600 0.050 0.000 0.893 30 E CA -0.177 56.243 56.400 0.033 0.000 0.798 30 E CB 1.335 31.058 29.700 0.040 0.000 1.242 30 E HN 0.501 nan 8.360 nan 0.000 0.414 31 V N 4.494 124.430 119.914 0.038 0.000 2.439 31 V HA 0.099 4.218 4.120 -0.001 0.000 0.271 31 V C 0.339 176.468 176.094 0.058 0.000 1.040 31 V CA 0.125 62.446 62.300 0.035 0.000 1.002 31 V CB 0.908 32.737 31.823 0.009 0.000 1.000 31 V HN 0.645 nan 8.190 nan 0.000 0.477 32 E N 4.755 125.013 120.200 0.096 0.000 2.146 32 E HA 0.457 4.806 4.350 -0.001 0.000 0.282 32 E C -0.591 176.048 176.600 0.065 0.000 0.989 32 E CA -0.547 55.949 56.400 0.161 0.000 0.799 32 E CB 1.216 31.101 29.700 0.307 0.000 1.088 32 E HN 0.751 nan 8.360 nan 0.000 0.397 33 Q N 5.198 125.037 119.800 0.065 0.000 2.285 33 Q HA 0.149 4.488 4.340 -0.001 0.000 0.269 33 Q C -1.674 174.395 176.000 0.115 0.000 1.030 33 Q CA -0.746 55.032 55.803 -0.042 0.000 0.788 33 Q CB 1.068 29.778 28.738 -0.046 0.000 1.266 33 Q HN 0.726 nan 8.270 nan 0.000 0.438 34 W N 6.214 127.416 121.300 -0.163 0.000 2.605 34 W HA 0.118 4.778 4.660 -0.001 0.000 0.327 34 W C -0.562 175.935 176.519 -0.037 0.000 1.332 34 W CA -0.136 57.196 57.345 -0.022 0.000 1.403 34 W CB 0.786 30.254 29.460 0.012 0.000 1.452 34 W HN 0.735 nan 8.180 nan 0.000 0.503 35 D N 5.129 125.273 120.400 -0.426 0.000 3.057 35 D HA 0.128 4.767 4.640 -0.001 0.000 0.246 35 D C -1.004 174.943 176.300 -0.588 0.000 1.238 35 D CA 0.401 54.168 54.000 -0.388 0.000 0.949 35 D CB 0.239 40.906 40.800 -0.220 0.000 1.086 35 D HN 0.123 nan 8.370 nan 0.000 0.487 36 S N -0.105 115.156 115.700 -0.731 0.000 2.556 36 S HA 0.238 4.707 4.470 -0.001 0.000 0.271 36 S C 0.127 174.552 174.600 -0.292 0.000 1.135 36 S CA -0.695 57.130 58.200 -0.625 0.000 0.858 36 S CB 1.445 64.024 63.200 -1.036 0.000 1.114 36 S HN 0.067 nan 8.310 nan 0.000 0.468 37 D N 1.152 121.462 120.400 -0.151 0.000 2.349 37 D HA 0.106 4.746 4.640 -0.001 0.000 0.215 37 D C -0.050 176.264 176.300 0.022 0.000 1.016 37 D CA 0.494 54.464 54.000 -0.050 0.000 0.870 37 D CB 0.351 41.126 40.800 -0.041 0.000 0.917 37 D HN 0.410 nan 8.370 nan 0.000 0.524 38 E N 1.768 122.004 120.200 0.060 0.000 2.313 38 E HA 0.225 4.575 4.350 -0.001 0.000 0.272 38 E C -2.151 174.631 176.600 0.302 0.000 1.038 38 E CA -2.189 54.308 56.400 0.161 0.000 0.863 38 E CB 0.792 30.596 29.700 0.173 0.000 1.060 38 E HN 0.059 nan 8.360 nan 0.000 0.402 39 P HA 0.136 nan 4.420 nan 0.000 0.271 39 P C 0.032 177.442 177.300 0.184 0.000 1.218 39 P CA -0.328 62.892 63.100 0.199 0.000 0.780 39 P CB 0.699 32.468 31.700 0.115 0.000 0.901 40 I N 4.940 125.555 120.570 0.075 0.000 2.533 40 I HA 0.153 4.323 4.170 -0.001 0.000 0.284 40 I C -1.980 174.056 176.117 -0.135 0.000 1.109 40 I CA -2.265 58.903 61.300 -0.220 0.000 1.412 40 I CB 0.171 38.008 38.000 -0.272 0.000 1.396 40 I HN 0.259 nan 8.210 nan 0.000 0.543 41 P HA 0.067 nan 4.420 nan 0.000 0.267 41 P C 0.095 177.329 177.300 -0.110 0.000 1.200 41 P CA -0.108 62.926 63.100 -0.110 0.000 0.772 41 P CB 0.749 32.379 31.700 -0.117 0.000 0.855 42 A N 3.540 126.323 122.820 -0.063 0.000 1.978 42 A HA -0.233 4.086 4.320 -0.001 0.000 0.220 42 A C 1.824 179.356 177.584 -0.088 0.000 1.170 42 A CA 1.863 53.865 52.037 -0.059 0.000 0.636 42 A CB -0.929 18.054 19.000 -0.028 0.000 0.810 42 A HN 0.718 nan 8.150 nan 0.000 0.448 43 K N -0.925 119.419 120.400 -0.094 0.000 2.155 43 K HA -0.041 4.278 4.320 -0.001 0.000 0.203 43 K C 1.416 177.925 176.600 -0.151 0.000 1.052 43 K CA 1.248 57.472 56.287 -0.106 0.000 0.948 43 K CB -0.157 32.293 32.500 -0.084 0.000 0.728 43 K HN 0.282 nan 8.250 nan 0.000 0.448 44 E N 1.066 121.150 120.200 -0.193 0.000 2.152 44 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 44 E C 1.993 178.413 176.600 -0.300 0.000 0.983 44 E CA 0.666 56.904 56.400 -0.270 0.000 0.818 44 E CB -0.100 29.352 29.700 -0.413 0.000 0.758 44 E HN 0.257 nan 8.360 nan 0.000 0.467 45 L N 1.665 122.749 121.223 -0.231 0.000 2.109 45 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 45 L C 2.358 179.072 176.870 -0.259 0.000 1.086 45 L CA 1.657 56.373 54.840 -0.207 0.000 0.760 45 L CB -0.314 41.702 42.059 -0.072 0.000 0.910 45 L HN 0.069 nan 8.230 nan 0.000 0.437 46 E N -0.156 119.928 120.200 -0.194 0.000 2.033 46 E HA -0.358 3.991 4.350 -0.001 0.000 0.199 46 E C 2.403 178.874 176.600 -0.216 0.000 1.011 46 E CA 1.870 58.167 56.400 -0.172 0.000 0.815 46 E CB -0.232 29.392 29.700 -0.126 0.000 0.755 46 E HN 0.497 nan 8.360 nan 0.000 0.451 47 R N -0.251 120.112 120.500 -0.229 0.000 2.062 47 R HA -0.089 4.251 4.340 -0.001 0.000 0.231 47 R C 2.527 178.627 176.300 -0.335 0.000 1.136 47 R CA 1.791 57.758 56.100 -0.223 0.000 0.948 47 R CB -0.794 29.402 30.300 -0.174 0.000 0.845 47 R HN 0.295 nan 8.270 nan 0.000 0.430 48 G N 0.295 108.753 108.800 -0.569 0.000 2.469 48 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.219 48 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.219 48 G C 1.161 175.441 174.900 -1.032 0.000 1.150 48 G CA 1.153 45.600 45.100 -1.088 0.000 0.763 48 G HN 0.376 nan 8.290 nan 0.000 0.561 49 V N -1.240 118.211 119.914 -0.771 0.000 3.611 49 V HA 0.616 4.736 4.120 -0.001 0.000 0.281 49 V C 1.229 177.214 176.094 -0.182 0.000 1.247 49 V CA -0.335 61.758 62.300 -0.344 0.000 1.198 49 V CB -1.191 30.524 31.823 -0.180 0.000 0.977 49 V HN 0.439 nan 8.190 nan 0.000 0.445 50 A N 1.262 123.968 122.820 -0.189 0.000 2.489 50 A HA 0.530 4.849 4.320 -0.001 0.000 0.289 50 A C 1.602 179.145 177.584 -0.068 0.000 1.216 50 A CA 0.618 52.587 52.037 -0.114 0.000 0.883 50 A CB -1.131 17.806 19.000 -0.104 0.000 1.110 50 A HN 1.946 nan 8.150 nan 0.000 0.523 51 G N 1.189 109.943 108.800 -0.076 0.000 2.136 51 G HA2 0.137 4.097 3.960 -0.001 0.000 0.242 51 G HA3 0.137 4.097 3.960 -0.001 0.000 0.242 51 G C 0.446 175.296 174.900 -0.083 0.000 0.989 51 G CA 0.217 45.266 45.100 -0.086 0.000 0.682 51 G HN 2.083 nan 8.290 nan 0.000 0.522 52 A N 0.305 123.101 122.820 -0.041 0.000 2.454 52 A HA 0.593 4.912 4.320 -0.001 0.000 0.260 52 A C 1.126 178.692 177.584 -0.031 0.000 1.106 52 A CA 0.364 52.426 52.037 0.042 0.000 0.780 52 A CB 0.039 19.099 19.000 0.100 0.000 1.044 52 A HN 0.530 nan 8.150 nan 0.000 0.498 53 H N 2.318 121.411 119.070 0.039 0.000 2.529 53 H HA 0.088 4.644 4.556 -0.001 0.000 0.277 53 H C 1.047 176.398 175.328 0.039 0.000 0.999 53 H CA 0.996 57.063 56.048 0.031 0.000 1.256 53 H CB 0.515 30.293 29.762 0.027 0.000 1.402 53 H HN 0.692 nan 8.280 nan 0.000 0.566 54 G N 0.805 109.709 108.800 0.174 0.000 2.701 54 G HA2 0.448 4.407 3.960 -0.001 0.000 0.300 54 G HA3 0.448 4.407 3.960 -0.001 0.000 0.300 54 G C -1.851 173.130 174.900 0.134 0.000 1.410 54 G CA -0.578 44.600 45.100 0.130 0.000 1.014 54 G HN 0.115 nan 8.290 nan 0.000 0.509 55 L N 2.284 123.574 121.223 0.113 0.000 2.446 55 L HA 0.652 4.991 4.340 -0.001 0.000 0.268 55 L C -1.273 175.652 176.870 0.091 0.000 0.975 55 L CA -0.695 54.224 54.840 0.132 0.000 0.848 55 L CB 1.655 43.798 42.059 0.140 0.000 1.225 55 L HN 0.506 nan 8.230 nan 0.000 0.410 56 L N 5.975 127.236 121.223 0.063 0.000 2.264 56 L HA 0.679 5.019 4.340 -0.001 0.000 0.289 56 L C -0.350 176.550 176.870 0.051 0.000 1.044 56 L CA -0.310 54.558 54.840 0.046 0.000 0.807 56 L CB 0.773 42.842 42.059 0.017 0.000 1.192 56 L HN 0.985 nan 8.230 nan 0.000 0.425 57 C N 3.620 122.971 119.300 0.084 0.000 3.044 57 C HA 0.757 5.217 4.460 -0.001 0.000 0.315 57 C C -0.795 174.263 174.990 0.113 0.000 1.320 57 C CA -1.107 57.977 59.018 0.110 0.000 1.582 57 C CB 1.344 29.175 27.740 0.151 0.000 2.039 57 C HN 0.627 nan 8.230 nan 0.000 0.466 58 L N 1.705 122.989 121.223 0.101 0.000 2.322 58 L HA 0.531 4.871 4.340 -0.001 0.000 0.269 58 L C 1.255 178.096 176.870 -0.049 0.000 1.012 58 L CA -0.548 54.313 54.840 0.035 0.000 0.815 58 L CB 1.529 43.600 42.059 0.019 0.000 1.295 58 L HN 0.962 nan 8.230 nan 0.000 0.438 59 L N 0.371 121.452 121.223 -0.237 0.000 2.263 59 L HA -0.109 4.231 4.340 -0.001 0.000 0.216 59 L C 2.064 178.758 176.870 -0.293 0.000 1.111 59 L CA 1.960 56.437 54.840 -0.605 0.000 0.773 59 L CB -1.344 40.481 42.059 -0.390 0.000 0.906 59 L HN 0.757 nan 8.230 nan 0.000 0.439 60 S N -1.290 114.357 115.700 -0.088 0.000 2.419 60 S HA -0.114 4.355 4.470 -0.001 0.000 0.233 60 S C 0.745 175.393 174.600 0.079 0.000 1.016 60 S CA 0.561 58.769 58.200 0.013 0.000 0.974 60 S CB -0.888 62.334 63.200 0.036 0.000 0.786 60 S HN 0.583 nan 8.310 nan 0.000 0.492 61 D N 2.186 122.657 120.400 0.118 0.000 2.339 61 D HA 0.140 4.780 4.640 -0.001 0.000 0.241 61 D C -0.514 175.986 176.300 0.334 0.000 1.183 61 D CA -0.016 54.103 54.000 0.197 0.000 0.859 61 D CB 0.725 41.634 40.800 0.181 0.000 1.067 61 D HN 0.473 nan 8.370 nan 0.000 0.484 62 H N 2.381 121.538 119.070 0.145 0.000 2.934 62 H HA 0.185 4.740 4.556 -0.001 0.000 0.273 62 H C -0.620 174.748 175.328 0.067 0.000 1.121 62 H CA -0.528 55.594 56.048 0.124 0.000 1.451 62 H CB 0.148 29.957 29.762 0.078 0.000 1.469 62 H HN -0.034 nan 8.280 nan 0.000 0.476 63 V N 6.921 126.799 119.914 -0.060 0.000 2.071 63 V HA 0.047 4.166 4.120 -0.001 0.000 0.254 63 V C 0.233 176.160 176.094 -0.279 0.000 1.456 63 V CA -0.585 61.613 62.300 -0.171 0.000 1.383 63 V CB -1.255 30.497 31.823 -0.117 0.000 1.433 63 V HN 0.837 nan 8.190 nan 0.000 0.499 64 D N 1.953 122.024 120.400 -0.548 0.000 2.352 64 D HA 0.211 4.851 4.640 -0.001 0.000 0.238 64 D C 0.667 176.861 176.300 -0.176 0.000 1.286 64 D CA -0.286 53.490 54.000 -0.374 0.000 0.923 64 D CB 1.068 41.629 40.800 -0.398 0.000 1.146 64 D HN 0.292 nan 8.370 nan 0.000 0.471 65 K N -1.235 119.104 120.400 -0.102 0.000 8.884 65 K HA -0.226 4.094 4.320 -0.001 0.000 0.313 65 K C 1.658 178.218 176.600 -0.065 0.000 1.374 65 K CA 1.081 57.327 56.287 -0.068 0.000 1.258 65 K CB -1.136 31.328 32.500 -0.059 0.000 0.516 65 K HN 0.670 nan 8.250 nan 0.000 0.733 66 R N 1.384 121.838 120.500 -0.077 0.000 2.276 66 R HA 0.171 4.510 4.340 -0.001 0.000 0.196 66 R C 1.962 178.216 176.300 -0.077 0.000 0.961 66 R CA 1.415 57.476 56.100 -0.066 0.000 1.024 66 R CB 0.013 30.280 30.300 -0.054 0.000 0.940 66 R HN 0.366 nan 8.270 nan 0.000 0.480 67 I N 0.731 121.242 120.570 -0.097 0.000 3.941 67 I HA 0.070 4.240 4.170 -0.001 0.000 0.321 67 I C 1.581 177.651 176.117 -0.079 0.000 1.284 67 I CA 0.169 61.413 61.300 -0.094 0.000 1.226 67 I CB 0.448 38.383 38.000 -0.107 0.000 1.045 67 I HN 0.058 nan 8.210 nan 0.000 0.420 68 L N -0.247 120.932 121.223 -0.074 0.000 2.240 68 L HA -0.033 4.306 4.340 -0.001 0.000 0.211 68 L C 0.787 177.625 176.870 -0.054 0.000 1.106 68 L CA 0.765 55.570 54.840 -0.059 0.000 0.793 68 L CB -0.303 41.723 42.059 -0.054 0.000 0.927 68 L HN 0.082 nan 8.230 nan 0.000 0.446 69 D N 0.513 120.880 120.400 -0.055 0.000 2.434 69 D HA 0.368 5.008 4.640 -0.001 0.000 0.232 69 D C 0.009 176.276 176.300 -0.054 0.000 1.166 69 D CA 0.311 54.281 54.000 -0.049 0.000 0.830 69 D CB 0.459 41.234 40.800 -0.043 0.000 0.960 69 D HN 0.210 nan 8.370 nan 0.000 0.497 70 A N -0.426 122.357 122.820 -0.063 0.000 2.534 70 A HA 0.582 4.901 4.320 -0.001 0.000 0.300 70 A C 0.810 178.345 177.584 -0.083 0.000 1.054 70 A CA -0.182 51.813 52.037 -0.070 0.000 0.858 70 A CB 0.639 19.596 19.000 -0.071 0.000 1.333 70 A HN -0.012 nan 8.150 nan 0.000 0.391 71 A N 1.331 124.100 122.820 -0.085 0.000 1.908 71 A HA 0.397 4.716 4.320 -0.001 0.000 0.218 71 A C 1.998 179.542 177.584 -0.067 0.000 1.181 71 A CA 2.929 54.920 52.037 -0.078 0.000 0.627 71 A CB -0.477 18.471 19.000 -0.087 0.000 0.818 71 A HN 2.880 nan 8.150 nan 0.000 0.445 72 G N -2.871 105.891 108.800 -0.064 0.000 1.676 72 G HA2 0.233 4.192 3.960 -0.001 0.000 0.199 72 G HA3 0.233 4.192 3.960 -0.001 0.000 0.199 72 G C 1.032 175.902 174.900 -0.049 0.000 1.990 72 G CA 0.604 45.672 45.100 -0.053 0.000 1.393 72 G HN 1.407 nan 8.290 nan 0.000 0.449 73 A N 0.748 123.538 122.820 -0.050 0.000 2.390 73 A HA 0.493 4.812 4.320 -0.001 0.000 0.232 73 A C 1.437 178.994 177.584 -0.044 0.000 1.233 73 A CA 1.419 53.431 52.037 -0.040 0.000 0.907 73 A CB -0.462 18.518 19.000 -0.032 0.000 0.967 73 A HN 0.952 nan 8.150 nan 0.000 0.512 74 N N -0.737 117.920 118.700 -0.072 0.000 2.409 74 N HA 0.090 4.830 4.740 -0.001 0.000 0.174 74 N C 0.376 175.845 175.510 -0.068 0.000 1.037 74 N CA -0.120 52.874 53.050 -0.092 0.000 0.898 74 N CB -0.377 37.989 38.487 -0.201 0.000 1.010 74 N HN 0.287 nan 8.380 nan 0.000 0.445 75 L N 1.769 122.956 121.223 -0.059 0.000 2.852 75 L HA -0.096 4.243 4.340 -0.001 0.000 0.281 75 L C 0.955 177.832 176.870 0.012 0.000 1.110 75 L CA 0.095 54.926 54.840 -0.016 0.000 1.030 75 L CB 0.274 42.323 42.059 -0.016 0.000 1.405 75 L HN 0.370 nan 8.230 nan 0.000 0.464 76 K N 2.587 123.014 120.400 0.045 0.000 1.980 76 K HA 0.013 4.332 4.320 -0.001 0.000 0.208 76 K C 0.244 176.866 176.600 0.037 0.000 1.043 76 K CA 0.920 57.236 56.287 0.048 0.000 0.938 76 K CB 0.182 32.725 32.500 0.072 0.000 0.724 76 K HN 0.398 nan 8.250 nan 0.000 0.438 77 V N 1.674 121.616 119.914 0.048 0.000 2.656 77 V HA 0.303 4.423 4.120 -0.001 0.000 0.307 77 V C -1.522 174.599 176.094 0.045 0.000 1.051 77 V CA -0.954 61.371 62.300 0.042 0.000 0.893 77 V CB 1.574 33.424 31.823 0.045 0.000 0.999 77 V HN 0.104 nan 8.190 nan 0.000 0.426 78 I N 5.175 125.766 120.570 0.035 0.000 2.325 78 I HA 0.395 4.564 4.170 -0.001 0.000 0.291 78 I C 0.343 176.492 176.117 0.054 0.000 1.019 78 I CA 0.284 61.608 61.300 0.040 0.000 1.302 78 I CB 1.112 39.120 38.000 0.014 0.000 1.401 78 I HN 0.620 nan 8.210 nan 0.000 0.485 79 S N 4.745 120.486 115.700 0.068 0.000 2.566 79 S HA 0.415 4.885 4.470 -0.001 0.000 0.324 79 S C -0.196 174.461 174.600 0.095 0.000 1.081 79 S CA -0.278 57.970 58.200 0.079 0.000 1.105 79 S CB 0.776 64.014 63.200 0.064 0.000 0.981 79 S HN 0.714 nan 8.310 nan 0.000 0.464 80 T N 4.452 119.083 114.554 0.128 0.000 2.902 80 T HA 0.433 4.783 4.350 -0.001 0.000 0.283 80 T C 0.055 174.831 174.700 0.127 0.000 1.009 80 T CA -0.530 61.670 62.100 0.167 0.000 1.051 80 T CB 0.778 69.816 68.868 0.282 0.000 0.999 80 T HN 0.722 nan 8.240 nan 0.000 0.474 81 M N 4.864 124.515 119.600 0.086 0.000 3.494 81 M HA 0.329 4.809 4.480 -0.001 0.000 0.213 81 M C -0.872 175.433 176.300 0.008 0.000 1.255 81 M CA -0.203 55.117 55.300 0.033 0.000 1.360 81 M CB -0.840 31.766 32.600 0.010 0.000 1.138 81 M HN 0.729 nan 8.290 nan 0.000 0.615 82 S N -0.886 114.839 115.700 0.041 0.000 2.565 82 S HA 0.209 4.678 4.470 -0.001 0.000 0.274 82 S C -0.191 174.464 174.600 0.093 0.000 1.144 82 S CA -0.940 57.278 58.200 0.029 0.000 0.849 82 S CB 1.630 64.835 63.200 0.008 0.000 1.103 82 S HN 0.125 nan 8.310 nan 0.000 0.455 83 V N 1.667 121.619 119.914 0.063 0.000 2.488 83 V HA 0.242 4.361 4.120 -0.001 0.000 0.246 83 V C 1.407 177.667 176.094 0.277 0.000 1.046 83 V CA 2.043 64.421 62.300 0.131 0.000 1.053 83 V CB -0.748 31.107 31.823 0.054 0.000 0.679 83 V HN 1.173 nan 8.190 nan 0.000 0.458 84 G N -0.160 108.746 108.800 0.178 0.000 2.491 84 G HA2 0.355 4.314 3.960 -0.001 0.000 0.242 84 G HA3 0.355 4.314 3.960 -0.001 0.000 0.242 84 G C 0.078 175.138 174.900 0.266 0.000 1.266 84 G CA 0.356 45.566 45.100 0.184 0.000 0.844 84 G HN 0.545 nan 8.290 nan 0.000 0.571 85 I N -1.261 119.447 120.570 0.231 0.000 4.439 85 I HA 0.179 4.348 4.170 -0.001 0.000 0.331 85 I C 1.572 177.784 176.117 0.159 0.000 1.345 85 I CA -0.093 61.322 61.300 0.190 0.000 1.193 85 I CB 0.483 38.482 38.000 -0.001 0.000 1.221 85 I HN 0.458 nan 8.210 nan 0.000 0.429 86 D N 2.293 122.808 120.400 0.191 0.000 2.411 86 D HA -0.289 4.351 4.640 -0.001 0.000 0.226 86 D C 1.253 177.654 176.300 0.168 0.000 0.988 86 D CA 1.593 55.671 54.000 0.129 0.000 0.938 86 D CB -0.686 40.173 40.800 0.097 0.000 0.883 86 D HN 0.807 nan 8.370 nan 0.000 0.525 87 H N -1.572 117.541 119.070 0.072 0.000 2.586 87 H HA 0.443 4.998 4.556 -0.001 0.000 0.273 87 H C 0.349 175.778 175.328 0.168 0.000 0.997 87 H CA -0.650 55.473 56.048 0.125 0.000 1.177 87 H CB 0.063 29.895 29.762 0.117 0.000 1.471 87 H HN 0.002 nan 8.280 nan 0.000 0.538 88 L N 1.604 122.664 121.223 -0.271 0.000 2.349 88 L HA 0.522 4.862 4.340 -0.001 0.000 0.278 88 L C 0.051 176.865 176.870 -0.093 0.000 0.996 88 L CA -1.297 53.390 54.840 -0.255 0.000 0.825 88 L CB 1.872 43.703 42.059 -0.379 0.000 1.243 88 L HN 0.282 nan 8.230 nan 0.000 0.412 89 A N 4.754 127.544 122.820 -0.051 0.000 3.110 89 A HA 0.116 4.436 4.320 -0.001 0.000 0.265 89 A C 1.548 179.110 177.584 -0.036 0.000 1.962 89 A CA -0.083 51.942 52.037 -0.020 0.000 1.493 89 A CB -0.737 18.255 19.000 -0.014 0.000 0.941 89 A HN 0.867 nan 8.150 nan 0.000 0.610 90 L N 0.309 121.506 121.223 -0.044 0.000 2.054 90 L HA -0.334 4.005 4.340 -0.001 0.000 0.220 90 L C 2.523 179.373 176.870 -0.034 0.000 1.081 90 L CA 2.049 56.860 54.840 -0.047 0.000 0.780 90 L CB -0.886 41.142 42.059 -0.051 0.000 0.893 90 L HN 0.751 nan 8.230 nan 0.000 0.438 91 D N -0.493 119.893 120.400 -0.024 0.000 2.182 91 D HA -0.229 4.411 4.640 -0.001 0.000 0.201 91 D C 1.793 178.082 176.300 -0.019 0.000 0.986 91 D CA 1.336 55.325 54.000 -0.018 0.000 0.847 91 D CB -0.294 40.499 40.800 -0.012 0.000 0.942 91 D HN 0.448 nan 8.370 nan 0.000 0.467 92 E N -0.371 119.816 120.200 -0.021 0.000 2.216 92 E HA 0.066 4.416 4.350 -0.001 0.000 0.192 92 E C 2.362 178.946 176.600 -0.026 0.000 0.973 92 E CA -0.068 56.318 56.400 -0.023 0.000 0.851 92 E CB 0.129 29.815 29.700 -0.024 0.000 0.804 92 E HN 0.288 nan 8.360 nan 0.000 0.477 93 I N 1.636 122.187 120.570 -0.032 0.000 2.252 93 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 93 I C 2.516 178.617 176.117 -0.026 0.000 1.102 93 I CA 1.192 62.473 61.300 -0.032 0.000 1.385 93 I CB -0.158 37.817 38.000 -0.042 0.000 1.064 93 I HN -0.041 nan 8.210 nan 0.000 0.414 94 K N 0.864 121.247 120.400 -0.027 0.000 2.044 94 K HA -0.275 4.044 4.320 -0.001 0.000 0.210 94 K C 2.259 178.849 176.600 -0.018 0.000 1.049 94 K CA 1.714 57.987 56.287 -0.023 0.000 0.927 94 K CB -0.109 32.377 32.500 -0.024 0.000 0.713 94 K HN 0.118 nan 8.250 nan 0.000 0.443 95 K N 0.318 120.708 120.400 -0.018 0.000 2.211 95 K HA -0.088 4.232 4.320 -0.001 0.000 0.203 95 K C 1.554 178.145 176.600 -0.015 0.000 1.050 95 K CA 1.030 57.308 56.287 -0.015 0.000 0.945 95 K CB 0.172 32.663 32.500 -0.015 0.000 0.732 95 K HN 0.139 nan 8.250 nan 0.000 0.451 96 R N -0.886 119.604 120.500 -0.017 0.000 2.317 96 R HA 0.073 4.413 4.340 -0.001 0.000 0.208 96 R C 0.688 176.981 176.300 -0.012 0.000 0.914 96 R CA 0.573 56.663 56.100 -0.016 0.000 1.060 96 R CB 0.627 30.915 30.300 -0.020 0.000 1.015 96 R HN 0.370 nan 8.270 nan 0.000 0.498 97 G N 1.879 110.672 108.800 -0.011 0.000 2.147 97 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.244 97 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.244 97 G C 0.092 174.989 174.900 -0.005 0.000 1.005 97 G CA -0.151 44.945 45.100 -0.007 0.000 0.713 97 G HN 0.248 nan 8.290 nan 0.000 0.515 98 I N 1.305 121.870 120.570 -0.008 0.000 2.396 98 I HA 0.370 4.539 4.170 -0.001 0.000 0.292 98 I C 1.170 177.284 176.117 -0.005 0.000 0.999 98 I CA -0.882 60.416 61.300 -0.004 0.000 1.310 98 I CB 0.746 38.740 38.000 -0.009 0.000 1.404 98 I HN 0.113 nan 8.210 nan 0.000 0.496 99 R N 5.342 125.845 120.500 0.005 0.000 2.500 99 R HA 0.657 4.997 4.340 -0.001 0.000 0.275 99 R C -1.053 175.254 176.300 0.010 0.000 1.051 99 R CA -0.778 55.327 56.100 0.007 0.000 1.088 99 R CB 1.215 31.525 30.300 0.017 0.000 1.063 99 R HN 0.287 nan 8.270 nan 0.000 0.511 100 V N 0.769 120.688 119.914 0.008 0.000 2.656 100 V HA 0.486 4.605 4.120 -0.001 0.000 0.307 100 V C 0.193 176.325 176.094 0.063 0.000 1.051 100 V CA -0.724 61.586 62.300 0.015 0.000 0.893 100 V CB 2.130 33.935 31.823 -0.030 0.000 0.999 100 V HN 0.974 nan 8.190 nan 0.000 0.426 101 G N 3.401 112.260 108.800 0.098 0.000 2.356 101 G HA2 0.669 4.629 3.960 -0.001 0.000 0.322 101 G HA3 0.669 4.629 3.960 -0.001 0.000 0.322 101 G C -1.314 173.736 174.900 0.251 0.000 1.125 101 G CA -0.262 44.935 45.100 0.162 0.000 0.885 101 G HN 0.792 nan 8.290 nan 0.000 0.467 102 Y N -0.964 119.355 120.300 0.032 0.000 2.669 102 Y HA 0.784 5.333 4.550 -0.001 0.000 0.335 102 Y C -0.158 175.759 175.900 0.028 0.000 1.116 102 Y CA -1.921 56.204 58.100 0.042 0.000 1.081 102 Y CB 1.214 39.704 38.460 0.049 0.000 1.297 102 Y HN 0.564 nan 8.280 nan 0.000 0.484 103 T N 0.943 115.372 114.554 -0.207 0.000 3.331 103 T HA 0.534 4.883 4.350 -0.001 0.000 0.381 103 T C -3.106 171.383 174.700 -0.352 0.000 1.656 103 T CA -1.647 60.291 62.100 -0.270 0.000 1.453 103 T CB 0.446 69.252 68.868 -0.103 0.000 1.066 103 T HN 0.569 nan 8.240 nan 0.000 0.655 104 P HA 0.441 nan 4.420 nan 0.000 0.283 104 P C -0.083 177.098 177.300 -0.198 0.000 1.271 104 P CA -0.091 62.799 63.100 -0.351 0.000 0.841 104 P CB 1.289 32.722 31.700 -0.445 0.000 1.122 105 D N -1.708 118.625 120.400 -0.111 0.000 2.975 105 D HA -0.217 4.423 4.640 -0.001 0.000 0.168 105 D C 1.512 177.774 176.300 -0.063 0.000 1.704 105 D CA 1.513 55.471 54.000 -0.069 0.000 1.953 105 D CB -2.031 38.733 40.800 -0.059 0.000 1.364 105 D HN 0.243 nan 8.370 nan 0.000 0.409 106 V N 1.834 121.700 119.914 -0.081 0.000 2.453 106 V HA -0.187 3.932 4.120 -0.001 0.000 0.252 106 V C 2.064 178.126 176.094 -0.054 0.000 1.068 106 V CA 2.401 64.663 62.300 -0.065 0.000 1.070 106 V CB -0.359 31.419 31.823 -0.075 0.000 0.664 106 V HN 0.522 nan 8.190 nan 0.000 0.461 107 L N -3.803 117.384 121.223 -0.059 0.000 2.693 107 L HA 0.241 4.580 4.340 -0.001 0.000 0.235 107 L C 1.880 178.727 176.870 -0.037 0.000 1.127 107 L CA 0.764 55.575 54.840 -0.049 0.000 0.914 107 L CB -0.673 41.352 42.059 -0.057 0.000 1.193 107 L HN 0.111 nan 8.230 nan 0.000 0.502 108 T N 0.573 115.107 114.554 -0.034 0.000 2.777 108 T HA -0.132 4.217 4.350 -0.001 0.000 0.266 108 T C 1.296 175.984 174.700 -0.019 0.000 1.040 108 T CA 1.994 64.080 62.100 -0.024 0.000 1.141 108 T CB -0.092 68.764 68.868 -0.020 0.000 0.868 108 T HN 0.353 nan 8.240 nan 0.000 0.444 109 D N 0.682 121.072 120.400 -0.016 0.000 2.097 109 D HA -0.046 4.593 4.640 -0.001 0.000 0.197 109 D C 2.413 178.706 176.300 -0.011 0.000 0.984 109 D CA 1.175 55.170 54.000 -0.010 0.000 0.826 109 D CB -0.537 40.260 40.800 -0.005 0.000 0.973 109 D HN 0.277 nan 8.370 nan 0.000 0.460 110 T N -0.145 114.400 114.554 -0.016 0.000 2.708 110 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 110 T C 1.955 176.641 174.700 -0.023 0.000 1.037 110 T CA 1.825 63.914 62.100 -0.019 0.000 1.146 110 T CB -0.606 68.247 68.868 -0.026 0.000 0.865 110 T HN 0.151 nan 8.240 nan 0.000 0.435 111 T N 2.061 116.599 114.554 -0.026 0.000 2.684 111 T HA -0.081 4.268 4.350 -0.001 0.000 0.267 111 T C 2.387 177.073 174.700 -0.024 0.000 1.036 111 T CA 1.275 63.362 62.100 -0.023 0.000 1.148 111 T CB -0.582 68.275 68.868 -0.019 0.000 0.863 111 T HN 0.448 nan 8.240 nan 0.000 0.436 112 A N 1.198 124.003 122.820 -0.025 0.000 1.898 112 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 112 A C 2.196 179.761 177.584 -0.031 0.000 1.181 112 A CA 1.875 53.892 52.037 -0.032 0.000 0.620 112 A CB -0.672 18.310 19.000 -0.029 0.000 0.819 112 A HN 0.609 nan 8.150 nan 0.000 0.442 113 E N -0.424 119.765 120.200 -0.019 0.000 2.097 113 E HA -0.237 4.112 4.350 -0.001 0.000 0.196 113 E C 1.919 178.505 176.600 -0.024 0.000 1.000 113 E CA 1.489 57.882 56.400 -0.013 0.000 0.804 113 E CB -0.203 29.494 29.700 -0.004 0.000 0.740 113 E HN 0.637 nan 8.360 nan 0.000 0.454 114 L N -0.183 121.024 121.223 -0.027 0.000 2.095 114 L HA -0.031 4.308 4.340 -0.001 0.000 0.204 114 L C 2.369 179.215 176.870 -0.040 0.000 1.080 114 L CA 1.314 56.137 54.840 -0.028 0.000 0.759 114 L CB -0.256 41.791 42.059 -0.020 0.000 0.914 114 L HN 0.172 nan 8.230 nan 0.000 0.439 115 A N -0.631 122.160 122.820 -0.048 0.000 1.940 115 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 115 A C 2.132 179.660 177.584 -0.093 0.000 1.176 115 A CA 2.053 54.050 52.037 -0.066 0.000 0.631 115 A CB -0.910 18.049 19.000 -0.069 0.000 0.814 115 A HN 0.337 nan 8.150 nan 0.000 0.446 116 V N -0.075 119.776 119.914 -0.104 0.000 2.591 116 V HA -0.159 3.960 4.120 -0.001 0.000 0.249 116 V C 2.667 178.677 176.094 -0.140 0.000 1.053 116 V CA 1.951 64.153 62.300 -0.164 0.000 1.068 116 V CB -0.748 30.969 31.823 -0.177 0.000 0.689 116 V HN 0.557 nan 8.190 nan 0.000 0.462 117 S N 0.351 116.003 115.700 -0.079 0.000 2.370 117 S HA -0.186 4.284 4.470 -0.001 0.000 0.226 117 S C 1.935 176.502 174.600 -0.056 0.000 1.033 117 S CA 1.631 59.799 58.200 -0.053 0.000 1.011 117 S CB -0.391 62.791 63.200 -0.029 0.000 0.852 117 S HN 0.481 nan 8.310 nan 0.000 0.457 118 L N 1.446 122.635 121.223 -0.057 0.000 2.005 118 L HA -0.073 4.266 4.340 -0.001 0.000 0.207 118 L C 2.456 179.296 176.870 -0.050 0.000 1.072 118 L CA 1.073 55.885 54.840 -0.047 0.000 0.744 118 L CB -0.412 41.619 42.059 -0.048 0.000 0.895 118 L HN 0.312 nan 8.230 nan 0.000 0.433 119 L N -0.208 120.967 121.223 -0.079 0.000 2.051 119 L HA -0.268 4.072 4.340 -0.001 0.000 0.214 119 L C 2.275 179.102 176.870 -0.072 0.000 1.076 119 L CA 2.047 56.838 54.840 -0.082 0.000 0.758 119 L CB -1.129 40.826 42.059 -0.174 0.000 0.890 119 L HN 0.225 nan 8.230 nan 0.000 0.433 120 L N -0.473 120.684 121.223 -0.111 0.000 2.127 120 L HA -0.030 4.309 4.340 -0.001 0.000 0.203 120 L C 2.568 179.420 176.870 -0.030 0.000 1.080 120 L CA 1.723 56.509 54.840 -0.090 0.000 0.768 120 L CB -1.436 40.550 42.059 -0.123 0.000 0.924 120 L HN 0.231 nan 8.230 nan 0.000 0.444 121 T N -0.777 113.759 114.554 -0.030 0.000 2.720 121 T HA -0.177 4.173 4.350 -0.001 0.000 0.268 121 T C 1.773 176.468 174.700 -0.008 0.000 1.037 121 T CA 2.031 64.118 62.100 -0.022 0.000 1.144 121 T CB -0.204 68.651 68.868 -0.022 0.000 0.864 121 T HN 0.357 nan 8.240 nan 0.000 0.444 122 T N 1.718 116.278 114.554 0.009 0.000 2.668 122 T HA -0.125 4.225 4.350 -0.001 0.000 0.262 122 T C 2.493 177.244 174.700 0.084 0.000 1.045 122 T CA 1.524 63.646 62.100 0.038 0.000 1.152 122 T CB -0.803 68.090 68.868 0.043 0.000 0.864 122 T HN 0.747 nan 8.240 nan 0.000 0.419 123 C N 2.066 121.445 119.300 0.132 0.000 2.435 123 C HA 0.148 4.607 4.460 -0.001 0.000 0.279 123 C C 2.293 177.380 174.990 0.161 0.000 1.321 123 C CA 0.089 59.256 59.018 0.249 0.000 1.752 123 C CB -1.043 26.956 27.740 0.432 0.000 1.959 123 C HN 0.213 nan 8.230 nan 0.000 0.500 124 R N 0.792 121.328 120.500 0.061 0.000 2.310 124 R HA 0.175 4.515 4.340 -0.001 0.000 0.202 124 R C 0.722 176.980 176.300 -0.071 0.000 0.933 124 R CA 0.027 56.120 56.100 -0.011 0.000 1.054 124 R CB -0.885 29.406 30.300 -0.016 0.000 0.985 124 R HN 0.704 nan 8.270 nan 0.000 0.489 125 R N 0.211 120.683 120.500 -0.047 0.000 3.532 125 R HA -0.142 4.198 4.340 -0.001 0.000 0.284 125 R C 0.880 177.110 176.300 -0.118 0.000 1.140 125 R CA 0.261 56.312 56.100 -0.082 0.000 0.768 125 R CB -2.233 27.986 30.300 -0.135 0.000 1.252 125 R HN 0.177 nan 8.270 nan 0.000 0.454 126 L N -0.582 120.587 121.223 -0.090 0.000 2.093 126 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 126 L C -0.574 176.240 176.870 -0.093 0.000 1.085 126 L CA 1.321 56.100 54.840 -0.102 0.000 0.755 126 L CB -1.138 40.878 42.059 -0.071 0.000 0.904 126 L HN 0.165 nan 8.230 nan 0.000 0.435 127 P HA -0.169 nan 4.420 nan 0.000 0.215 127 P C 1.400 178.661 177.300 -0.066 0.000 1.153 127 P CA 1.289 64.359 63.100 -0.051 0.000 0.853 127 P CB 0.095 31.778 31.700 -0.029 0.000 0.788 128 E N -0.495 119.655 120.200 -0.084 0.000 2.058 128 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 128 E C 2.117 178.626 176.600 -0.151 0.000 0.997 128 E CA 1.394 57.734 56.400 -0.101 0.000 0.801 128 E CB -0.603 29.023 29.700 -0.124 0.000 0.746 128 E HN 0.115 nan 8.360 nan 0.000 0.450 129 A N 0.969 123.654 122.820 -0.226 0.000 1.883 129 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 129 A C 2.182 179.636 177.584 -0.216 0.000 1.186 129 A CA 1.328 53.173 52.037 -0.319 0.000 0.624 129 A CB -0.696 18.089 19.000 -0.359 0.000 0.822 129 A HN 0.180 nan 8.150 nan 0.000 0.444 130 I N -0.637 119.849 120.570 -0.140 0.000 2.208 130 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 130 I C 2.643 178.741 176.117 -0.033 0.000 1.097 130 I CA 1.568 62.821 61.300 -0.079 0.000 1.363 130 I CB -0.272 37.698 38.000 -0.049 0.000 1.051 130 I HN 0.291 nan 8.210 nan 0.000 0.413 131 E N 0.668 120.851 120.200 -0.028 0.000 2.077 131 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 131 E C 2.066 178.697 176.600 0.050 0.000 0.989 131 E CA 1.120 57.528 56.400 0.012 0.000 0.800 131 E CB -0.102 29.603 29.700 0.008 0.000 0.746 131 E HN 0.368 nan 8.360 nan 0.000 0.452 132 E N 0.273 120.498 120.200 0.042 0.000 2.209 132 E HA -0.134 4.215 4.350 -0.001 0.000 0.196 132 E C 2.183 178.923 176.600 0.232 0.000 0.993 132 E CA 1.027 57.521 56.400 0.157 0.000 0.819 132 E CB -0.436 29.377 29.700 0.188 0.000 0.745 132 E HN 0.301 nan 8.360 nan 0.000 0.477 133 V N -0.100 119.904 119.914 0.151 0.000 2.488 133 V HA -0.120 3.999 4.120 -0.001 0.000 0.246 133 V C 1.923 178.156 176.094 0.233 0.000 1.046 133 V CA 1.423 63.893 62.300 0.284 0.000 1.053 133 V CB -0.197 31.776 31.823 0.251 0.000 0.679 133 V HN 0.047 nan 8.190 nan 0.000 0.458 134 K N 1.740 122.225 120.400 0.142 0.000 2.148 134 K HA -0.088 4.232 4.320 -0.001 0.000 0.204 134 K C 1.791 178.453 176.600 0.103 0.000 1.050 134 K CA 1.689 58.041 56.287 0.109 0.000 0.942 134 K CB -0.329 32.214 32.500 0.073 0.000 0.724 134 K HN 0.784 nan 8.250 nan 0.000 0.446 135 N N -0.671 118.095 118.700 0.110 0.000 2.353 135 N HA 0.007 4.747 4.740 -0.001 0.000 0.185 135 N C 0.925 176.498 175.510 0.106 0.000 1.098 135 N CA 0.910 54.017 53.050 0.095 0.000 0.872 135 N CB 0.699 39.236 38.487 0.084 0.000 0.970 135 N HN 0.189 nan 8.380 nan 0.000 0.467 136 G N -1.366 107.521 108.800 0.145 0.000 2.175 136 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.244 136 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.244 136 G C 1.034 176.018 174.900 0.139 0.000 0.982 136 G CA 0.240 45.418 45.100 0.130 0.000 0.641 136 G HN 0.667 nan 8.290 nan 0.000 0.527 137 G N -0.362 108.546 108.800 0.181 0.000 2.462 137 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.220 137 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.220 137 G C 0.808 175.828 174.900 0.201 0.000 1.121 137 G CA 1.013 46.226 45.100 0.188 0.000 0.758 137 G HN 0.634 nan 8.290 nan 0.000 0.559 138 W N 2.866 124.215 121.300 0.082 0.000 2.446 138 W HA 0.415 5.074 4.660 -0.001 0.000 0.316 138 W C 1.236 177.692 176.519 -0.104 0.000 1.376 138 W CA -0.191 57.163 57.345 0.014 0.000 1.300 138 W CB 0.728 30.309 29.460 0.203 0.000 1.351 138 W HN 0.031 nan 8.180 nan 0.000 0.530 139 T N 0.794 115.305 114.554 -0.072 0.000 2.989 139 T HA 0.312 4.662 4.350 -0.001 0.000 0.250 139 T C 0.518 175.097 174.700 -0.202 0.000 0.981 139 T CA 0.516 62.505 62.100 -0.186 0.000 0.980 139 T CB 0.343 69.113 68.868 -0.163 0.000 1.133 139 T HN 0.280 nan 8.240 nan 0.000 0.489 140 S N -1.339 114.304 115.700 -0.095 0.000 2.703 140 S HA 0.485 4.955 4.470 -0.001 0.000 0.273 140 S C -2.384 172.425 174.600 0.348 0.000 1.178 140 S CA -1.074 57.162 58.200 0.059 0.000 0.838 140 S CB 0.446 63.675 63.200 0.047 0.000 1.178 140 S HN 0.465 nan 8.310 nan 0.000 0.494 141 W N 2.502 123.942 121.300 0.234 0.000 2.253 141 W HA 0.513 5.173 4.660 -0.001 0.000 0.322 141 W C -0.375 176.247 176.519 0.172 0.000 1.342 141 W CA 0.424 57.933 57.345 0.274 0.000 1.218 141 W CB 0.294 29.875 29.460 0.202 0.000 1.205 141 W HN 0.474 nan 8.180 nan 0.000 0.551 142 K N 7.619 127.801 120.400 -0.363 0.000 2.443 142 K HA 0.190 4.510 4.320 -0.001 0.000 0.252 142 K C -1.622 174.579 176.600 -0.667 0.000 0.933 142 K CA -1.582 54.525 56.287 -0.301 0.000 0.792 142 K CB 2.477 34.877 32.500 -0.168 0.000 1.185 142 K HN 0.227 nan 8.250 nan 0.000 0.425 143 P HA -0.125 nan 4.420 nan 0.000 0.221 143 P C 0.295 177.489 177.300 -0.178 0.000 1.145 143 P CA 1.166 64.075 63.100 -0.318 0.000 0.795 143 P CB 0.326 32.069 31.700 0.072 0.000 0.775 144 L N -3.335 117.833 121.223 -0.091 0.000 3.267 144 L HA 0.384 4.724 4.340 -0.001 0.000 0.289 144 L C -0.107 176.780 176.870 0.028 0.000 1.260 144 L CA -0.638 54.182 54.840 -0.034 0.000 1.034 144 L CB 0.028 42.084 42.059 -0.005 0.000 1.413 144 L HN -0.078 nan 8.230 nan 0.000 0.594 145 W N 1.244 122.404 121.300 -0.232 0.000 2.429 145 W HA 0.539 5.199 4.660 -0.001 0.000 0.314 145 W C 0.427 176.818 176.519 -0.213 0.000 1.062 145 W CA -1.158 56.068 57.345 -0.200 0.000 1.211 145 W CB 0.943 30.282 29.460 -0.202 0.000 1.305 145 W HN 0.012 nan 8.180 nan 0.000 0.476 146 L N 5.374 126.273 121.223 -0.539 0.000 3.717 146 L HA -0.299 4.041 4.340 -0.001 0.000 0.411 146 L C 0.015 176.646 176.870 -0.397 0.000 1.233 146 L CA -0.094 54.367 54.840 -0.632 0.000 0.917 146 L CB -2.077 39.341 42.059 -1.068 0.000 1.902 146 L HN 0.438 nan 8.230 nan 0.000 0.894 147 C N 0.456 119.581 119.300 -0.291 0.000 2.593 147 C HA 0.604 5.063 4.460 -0.001 0.000 0.409 147 C C 1.464 176.260 174.990 -0.324 0.000 1.304 147 C CA 0.369 59.234 59.018 -0.255 0.000 2.007 147 C CB 0.277 27.897 27.740 -0.200 0.000 2.614 147 C HN 0.640 nan 8.230 nan 0.000 0.585 148 G N 1.244 109.864 108.800 -0.300 0.000 3.119 148 G HA2 0.607 4.567 3.960 -0.001 0.000 0.206 148 G HA3 0.607 4.567 3.960 -0.001 0.000 0.206 148 G C -1.746 172.915 174.900 -0.398 0.000 1.313 148 G CA -0.259 44.607 45.100 -0.390 0.000 1.010 148 G HN 0.620 nan 8.290 nan 0.000 0.578 149 Y N 0.255 120.576 120.300 0.035 0.000 2.356 149 Y HA 0.534 5.083 4.550 -0.001 0.000 0.334 149 Y C 0.978 177.004 175.900 0.210 0.000 0.958 149 Y CA -0.598 57.541 58.100 0.065 0.000 1.196 149 Y CB 1.471 39.916 38.460 -0.025 0.000 1.137 149 Y HN 0.640 nan 8.280 nan 0.000 0.485 150 G N 2.058 111.032 108.800 0.290 0.000 2.606 150 G HA2 0.217 4.176 3.960 -0.001 0.000 0.252 150 G HA3 0.217 4.176 3.960 -0.001 0.000 0.252 150 G C 0.507 175.628 174.900 0.368 0.000 1.206 150 G CA -0.416 44.839 45.100 0.258 0.000 0.861 150 G HN 0.597 nan 8.290 nan 0.000 0.561 151 L N 0.384 121.714 121.223 0.178 0.000 2.270 151 L HA 0.108 4.448 4.340 -0.001 0.000 0.210 151 L C 2.154 179.093 176.870 0.116 0.000 1.104 151 L CA 0.891 55.764 54.840 0.055 0.000 0.804 151 L CB -1.012 40.979 42.059 -0.115 0.000 0.937 151 L HN 0.572 nan 8.230 nan 0.000 0.450 152 T N 0.170 114.803 114.554 0.130 0.000 2.928 152 T HA 0.031 4.380 4.350 -0.001 0.000 0.305 152 T C 0.924 175.678 174.700 0.091 0.000 1.035 152 T CA 0.208 62.369 62.100 0.101 0.000 1.145 152 T CB 0.216 69.136 68.868 0.087 0.000 0.963 152 T HN 0.464 nan 8.240 nan 0.000 0.545 153 Q N 1.000 120.839 119.800 0.065 0.000 2.393 153 Q HA -0.200 4.140 4.340 -0.001 0.000 0.235 153 Q C 0.389 176.421 176.000 0.053 0.000 0.823 153 Q CA 0.908 56.742 55.803 0.051 0.000 1.284 153 Q CB -2.263 26.506 28.738 0.050 0.000 1.669 153 Q HN 0.935 nan 8.270 nan 0.000 0.597 154 S N -0.595 115.153 115.700 0.080 0.000 2.634 154 S HA 0.471 4.941 4.470 -0.001 0.000 0.261 154 S C 0.234 174.843 174.600 0.016 0.000 1.271 154 S CA -0.209 58.059 58.200 0.113 0.000 0.985 154 S CB 1.846 65.250 63.200 0.339 0.000 0.968 154 S HN 0.127 nan 8.310 nan 0.000 0.568 155 T N 1.315 115.889 114.554 0.032 0.000 2.815 155 T HA 0.522 4.871 4.350 -0.001 0.000 0.289 155 T C -0.562 174.145 174.700 0.012 0.000 1.000 155 T CA -0.551 61.528 62.100 -0.035 0.000 0.958 155 T CB 0.937 69.797 68.868 -0.013 0.000 0.944 155 T HN 0.914 nan 8.240 nan 0.000 0.442 156 V N 2.372 122.227 119.914 -0.099 0.000 2.547 156 V HA 0.984 5.103 4.120 -0.001 0.000 0.299 156 V C 0.113 176.259 176.094 0.087 0.000 1.040 156 V CA -0.365 61.952 62.300 0.029 0.000 0.913 156 V CB 1.431 33.250 31.823 -0.008 0.000 0.992 156 V HN 0.887 nan 8.190 nan 0.000 0.449 157 G N 5.727 114.610 108.800 0.137 0.000 2.422 157 G HA2 0.671 4.631 3.960 -0.001 0.000 0.317 157 G HA3 0.671 4.631 3.960 -0.001 0.000 0.317 157 G C -0.925 174.074 174.900 0.165 0.000 1.210 157 G CA -0.663 44.532 45.100 0.159 0.000 0.930 157 G HN 0.841 nan 8.290 nan 0.000 0.468 158 I N 2.978 123.658 120.570 0.182 0.000 2.355 158 I HA 0.286 4.456 4.170 -0.001 0.000 0.288 158 I C -0.120 176.089 176.117 0.154 0.000 0.999 158 I CA -0.629 60.757 61.300 0.144 0.000 1.163 158 I CB 1.993 40.068 38.000 0.125 0.000 1.316 158 I HN 0.276 nan 8.210 nan 0.000 0.454 159 I N 6.508 127.136 120.570 0.097 0.000 2.294 159 I HA 0.350 4.520 4.170 -0.001 0.000 0.295 159 I C 0.685 176.848 176.117 0.078 0.000 1.098 159 I CA -0.099 61.244 61.300 0.072 0.000 1.277 159 I CB 0.326 38.329 38.000 0.005 0.000 1.434 159 I HN 0.881 nan 8.210 nan 0.000 0.498 160 G N 5.724 114.607 108.800 0.139 0.000 2.830 160 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.298 160 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.298 160 G C -0.677 174.288 174.900 0.107 0.000 1.031 160 G CA -0.907 44.270 45.100 0.128 0.000 1.179 160 G HN 0.528 nan 8.290 nan 0.000 0.527 161 L N 3.158 124.463 121.223 0.137 0.000 2.934 161 L HA 0.581 4.920 4.340 -0.001 0.000 0.233 161 L C 1.373 178.241 176.870 -0.002 0.000 1.358 161 L CA 0.713 55.558 54.840 0.010 0.000 1.233 161 L CB -0.429 41.534 42.059 -0.161 0.000 1.594 161 L HN 0.706 nan 8.230 nan 0.000 0.439 162 G N -0.279 108.534 108.800 0.022 0.000 2.624 162 G HA2 0.066 4.025 3.960 -0.001 0.000 0.217 162 G HA3 0.066 4.025 3.960 -0.001 0.000 0.217 162 G C 0.827 175.731 174.900 0.008 0.000 1.506 162 G CA -0.229 44.884 45.100 0.021 0.000 1.072 162 G HN 0.361 nan 8.290 nan 0.000 0.568 163 R N -1.215 119.293 120.500 0.014 0.000 2.062 163 R HA 0.118 4.457 4.340 -0.001 0.000 0.229 163 R C 2.645 178.943 176.300 -0.002 0.000 1.128 163 R CA 1.036 57.141 56.100 0.008 0.000 0.960 163 R CB -0.487 29.819 30.300 0.010 0.000 0.855 163 R HN 0.541 nan 8.270 nan 0.000 0.432 164 I N -0.855 119.713 120.570 -0.004 0.000 2.163 164 I HA -0.150 4.019 4.170 -0.001 0.000 0.240 164 I C 2.310 178.404 176.117 -0.037 0.000 1.081 164 I CA 1.547 62.837 61.300 -0.016 0.000 1.353 164 I CB -0.683 37.313 38.000 -0.008 0.000 1.054 164 I HN 0.366 nan 8.210 nan 0.000 0.407 165 G N -0.114 108.663 108.800 -0.038 0.000 2.450 165 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.220 165 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.220 165 G C 1.574 176.380 174.900 -0.157 0.000 1.130 165 G CA 0.535 45.591 45.100 -0.073 0.000 0.760 165 G HN 0.412 nan 8.290 nan 0.000 0.557 166 Q N -0.062 119.674 119.800 -0.107 0.000 2.084 166 Q HA 0.051 4.391 4.340 -0.001 0.000 0.202 166 Q C 2.951 178.900 176.000 -0.086 0.000 0.978 166 Q CA 1.376 57.131 55.803 -0.080 0.000 0.844 166 Q CB -0.210 28.564 28.738 0.060 0.000 0.898 166 Q HN 0.488 nan 8.270 nan 0.000 0.426 167 A N 0.110 122.902 122.820 -0.047 0.000 2.067 167 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 167 A C 1.909 179.456 177.584 -0.062 0.000 1.156 167 A CA 0.572 52.596 52.037 -0.023 0.000 0.683 167 A CB -0.341 18.654 19.000 -0.008 0.000 0.808 167 A HN 0.281 nan 8.150 nan 0.000 0.455 168 I N -0.248 120.257 120.570 -0.109 0.000 2.163 168 I HA -0.266 3.903 4.170 -0.001 0.000 0.240 168 I C 3.004 179.018 176.117 -0.172 0.000 1.081 168 I CA 1.104 62.332 61.300 -0.119 0.000 1.353 168 I CB -0.323 37.612 38.000 -0.110 0.000 1.054 168 I HN 0.342 nan 8.210 nan 0.000 0.407 169 A N 0.687 123.275 122.820 -0.386 0.000 1.917 169 A HA -0.298 4.021 4.320 -0.001 0.000 0.219 169 A C 2.367 179.645 177.584 -0.511 0.000 1.182 169 A CA 2.221 53.820 52.037 -0.730 0.000 0.633 169 A CB -0.736 17.134 19.000 -1.882 0.000 0.819 169 A HN 0.381 nan 8.150 nan 0.000 0.448 170 R N -0.582 119.759 120.500 -0.266 0.000 2.081 170 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 170 R C 2.360 178.734 176.300 0.124 0.000 1.131 170 R CA 1.740 57.935 56.100 0.159 0.000 0.960 170 R CB -0.232 30.188 30.300 0.199 0.000 0.856 170 R HN 0.530 nan 8.270 nan 0.000 0.436 171 R N -0.163 120.382 120.500 0.075 0.000 2.090 171 R HA 0.008 4.348 4.340 -0.001 0.000 0.228 171 R C 2.249 178.698 176.300 0.249 0.000 1.110 171 R CA 1.237 57.419 56.100 0.137 0.000 0.973 171 R CB -0.165 30.179 30.300 0.074 0.000 0.869 171 R HN 0.259 nan 8.270 nan 0.000 0.440 172 L N 0.700 122.014 121.223 0.152 0.000 2.217 172 L HA -0.097 4.242 4.340 -0.001 0.000 0.211 172 L C 2.464 179.585 176.870 0.417 0.000 1.107 172 L CA 0.941 55.892 54.840 0.185 0.000 0.783 172 L CB -0.346 41.748 42.059 0.058 0.000 0.919 172 L HN 0.151 nan 8.230 nan 0.000 0.442 173 K N 1.204 121.868 120.400 0.440 0.000 2.044 173 K HA -0.168 4.152 4.320 -0.001 0.000 0.210 173 K C -0.621 176.164 176.600 0.308 0.000 1.049 173 K CA 1.648 58.216 56.287 0.468 0.000 0.927 173 K CB -0.794 31.945 32.500 0.397 0.000 0.713 173 K HN 0.197 nan 8.250 nan 0.000 0.443 174 P HA -0.087 nan 4.420 nan 0.000 0.242 174 P C 0.128 177.420 177.300 -0.014 0.000 1.197 174 P CA 0.741 63.884 63.100 0.071 0.000 0.765 174 P CB -0.057 31.627 31.700 -0.027 0.000 0.936 175 F N 0.294 120.263 119.950 0.033 0.000 2.804 175 F HA 0.312 4.838 4.527 -0.001 0.000 0.303 175 F C 1.839 177.638 175.800 -0.001 0.000 1.154 175 F CA 0.872 58.872 58.000 -0.001 0.000 1.401 175 F CB -0.677 38.297 39.000 -0.043 0.000 1.106 175 F HN 0.068 nan 8.300 nan 0.000 0.568 176 G N -0.037 108.851 108.800 0.147 0.000 2.141 176 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.242 176 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.242 176 G C 0.094 175.033 174.900 0.066 0.000 0.982 176 G CA -0.055 45.101 45.100 0.093 0.000 0.662 176 G HN 0.103 nan 8.290 nan 0.000 0.527 177 V N 1.018 120.959 119.914 0.045 0.000 2.509 177 V HA 0.072 4.192 4.120 -0.001 0.000 0.297 177 V C 1.707 177.750 176.094 -0.084 0.000 1.014 177 V CA 1.599 63.833 62.300 -0.109 0.000 1.127 177 V CB 1.326 32.925 31.823 -0.374 0.000 0.925 177 V HN 0.594 nan 8.190 nan 0.000 0.480 178 Q N 4.615 124.369 119.800 -0.077 0.000 2.137 178 Q HA 0.033 4.373 4.340 -0.001 0.000 0.198 178 Q C 0.555 176.542 176.000 -0.022 0.000 0.960 178 Q CA 0.906 56.700 55.803 -0.016 0.000 0.847 178 Q CB 0.364 29.104 28.738 0.002 0.000 0.915 178 Q HN 0.841 nan 8.270 nan 0.000 0.448 179 R N -0.972 119.452 120.500 -0.126 0.000 2.561 179 R HA 0.320 4.659 4.340 -0.001 0.000 0.266 179 R C -1.618 174.536 176.300 -0.242 0.000 1.091 179 R CA -0.640 55.420 56.100 -0.066 0.000 0.927 179 R CB 0.470 30.793 30.300 0.038 0.000 1.240 179 R HN -0.125 nan 8.270 nan 0.000 0.449 180 F N 2.134 122.160 119.950 0.126 0.000 2.422 180 F HA 0.593 5.119 4.527 -0.001 0.000 0.333 180 F C 0.253 176.155 175.800 0.170 0.000 1.095 180 F CA -0.727 57.351 58.000 0.130 0.000 1.038 180 F CB 1.462 40.540 39.000 0.129 0.000 1.156 180 F HN 0.207 nan 8.300 nan 0.000 0.483 181 L N 2.738 124.170 121.223 0.348 0.000 2.350 181 L HA 0.650 4.990 4.340 -0.001 0.000 0.260 181 L C -1.344 175.754 176.870 0.380 0.000 1.015 181 L CA -1.298 53.725 54.840 0.305 0.000 0.821 181 L CB 2.250 44.395 42.059 0.143 0.000 1.370 181 L HN 0.628 nan 8.230 nan 0.000 0.416 182 Y N -1.675 118.715 120.300 0.150 0.000 2.571 182 Y HA 0.792 5.341 4.550 -0.001 0.000 0.341 182 Y C -0.970 174.981 175.900 0.084 0.000 1.076 182 Y CA -1.036 57.147 58.100 0.139 0.000 1.029 182 Y CB 1.825 40.392 38.460 0.179 0.000 1.308 182 Y HN 0.436 nan 8.280 nan 0.000 0.461 183 T N 1.112 115.673 114.554 0.013 0.000 2.908 183 T HA 0.879 5.229 4.350 -0.001 0.000 0.290 183 T C -0.454 174.310 174.700 0.107 0.000 1.034 183 T CA 0.079 62.081 62.100 -0.162 0.000 1.010 183 T CB 1.381 70.174 68.868 -0.126 0.000 1.068 183 T HN 1.511 nan 8.240 nan 0.000 0.481 184 G N 1.526 110.407 108.800 0.135 0.000 2.349 184 G HA2 0.304 4.263 3.960 -0.001 0.000 0.294 184 G HA3 0.304 4.263 3.960 -0.001 0.000 0.294 184 G C 0.077 175.158 174.900 0.302 0.000 1.380 184 G CA -0.656 44.620 45.100 0.293 0.000 0.811 184 G HN 0.614 nan 8.290 nan 0.000 0.519 185 R N -0.440 120.188 120.500 0.213 0.000 2.057 185 R HA 0.074 4.414 4.340 -0.001 0.000 0.229 185 R C 0.986 177.395 176.300 0.182 0.000 1.136 185 R CA 1.565 57.761 56.100 0.161 0.000 0.952 185 R CB -0.141 30.213 30.300 0.090 0.000 0.848 185 R HN 0.693 nan 8.270 nan 0.000 0.430 186 Q N 0.730 120.595 119.800 0.107 0.000 2.399 186 Q HA 0.489 4.829 4.340 -0.001 0.000 0.276 186 Q C -2.775 173.023 176.000 -0.337 0.000 1.098 186 Q CA -2.663 53.093 55.803 -0.077 0.000 0.827 186 Q CB 1.751 30.454 28.738 -0.058 0.000 1.386 186 Q HN -0.146 nan 8.270 nan 0.000 0.443 187 P HA 0.169 nan 4.420 nan 0.000 0.275 187 P C -1.014 176.185 177.300 -0.168 0.000 1.228 187 P CA -0.354 62.275 63.100 -0.786 0.000 0.786 187 P CB 0.484 31.717 31.700 -0.778 0.000 0.927 188 R N 3.576 124.099 120.500 0.038 0.000 2.664 188 R HA 0.245 4.584 4.340 -0.001 0.000 0.281 188 R C -1.877 174.397 176.300 -0.042 0.000 1.383 188 R CA -1.388 54.693 56.100 -0.031 0.000 1.563 188 R CB 0.443 30.705 30.300 -0.062 0.000 1.131 188 R HN 0.360 nan 8.270 nan 0.000 0.599 189 P HA -0.228 nan 4.420 nan 0.000 0.215 189 P C 0.807 178.088 177.300 -0.032 0.000 1.157 189 P CA 1.312 64.411 63.100 -0.001 0.000 0.874 189 P CB 0.393 32.088 31.700 -0.008 0.000 0.790 190 E N -0.194 119.977 120.200 -0.048 0.000 2.072 190 E HA -0.156 4.194 4.350 -0.001 0.000 0.190 190 E C 1.953 178.495 176.600 -0.096 0.000 0.982 190 E CA 1.142 57.504 56.400 -0.063 0.000 0.803 190 E CB -0.650 29.019 29.700 -0.053 0.000 0.755 190 E HN 0.354 nan 8.360 nan 0.000 0.453 191 E N 1.231 121.373 120.200 -0.096 0.000 2.077 191 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 191 E C 1.898 178.420 176.600 -0.130 0.000 0.989 191 E CA 1.355 57.692 56.400 -0.106 0.000 0.800 191 E CB -0.249 29.398 29.700 -0.089 0.000 0.746 191 E HN 0.264 nan 8.360 nan 0.000 0.452 192 A N 0.603 123.332 122.820 -0.152 0.000 2.067 192 A HA 0.141 4.460 4.320 -0.001 0.000 0.217 192 A C 2.254 179.800 177.584 -0.064 0.000 1.156 192 A CA 1.141 53.115 52.037 -0.104 0.000 0.683 192 A CB -0.472 18.439 19.000 -0.148 0.000 0.808 192 A HN 0.258 nan 8.150 nan 0.000 0.455 193 A N 0.044 122.796 122.820 -0.113 0.000 1.940 193 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 193 A C 1.951 179.396 177.584 -0.233 0.000 1.176 193 A CA 1.725 53.694 52.037 -0.113 0.000 0.631 193 A CB -0.539 18.405 19.000 -0.094 0.000 0.814 193 A HN 0.635 nan 8.150 nan 0.000 0.446 194 E N -1.088 118.832 120.200 -0.466 0.000 2.130 194 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 194 E C 0.867 176.934 176.600 -0.888 0.000 0.998 194 E CA 1.585 57.517 56.400 -0.780 0.000 0.806 194 E CB -0.146 28.858 29.700 -1.161 0.000 0.738 194 E HN 0.758 nan 8.360 nan 0.000 0.459 195 F N -0.594 119.260 119.950 -0.160 0.000 2.682 195 F HA 0.276 4.803 4.527 -0.001 0.000 0.308 195 F C 0.413 176.237 175.800 0.040 0.000 1.093 195 F CA -0.316 57.565 58.000 -0.198 0.000 1.244 195 F CB 0.353 38.938 39.000 -0.692 0.000 1.052 195 F HN -0.182 nan 8.300 nan 0.000 0.573 196 Q N 0.350 120.228 119.800 0.131 0.000 2.457 196 Q HA -0.212 4.128 4.340 -0.001 0.000 0.283 196 Q C 0.263 176.432 176.000 0.281 0.000 1.234 196 Q CA 0.367 56.278 55.803 0.179 0.000 0.877 196 Q CB -1.656 27.186 28.738 0.173 0.000 1.250 196 Q HN 0.484 nan 8.270 nan 0.000 0.481 197 A N 1.076 124.088 122.820 0.320 0.000 2.409 197 A HA 0.312 4.632 4.320 -0.001 0.000 0.262 197 A C 0.220 178.092 177.584 0.479 0.000 1.113 197 A CA -0.122 52.178 52.037 0.439 0.000 0.790 197 A CB 0.506 19.751 19.000 0.409 0.000 1.046 197 A HN 0.342 nan 8.150 nan 0.000 0.496 198 E N 1.919 122.362 120.200 0.404 0.000 2.283 198 E HA 0.352 4.701 4.350 -0.001 0.000 0.278 198 E C -1.239 175.492 176.600 0.218 0.000 1.027 198 E CA -0.411 56.173 56.400 0.307 0.000 0.843 198 E CB 0.630 30.436 29.700 0.177 0.000 1.062 198 E HN 0.547 nan 8.360 nan 0.000 0.401 199 F N 5.992 125.889 119.950 -0.089 0.000 2.424 199 F HA 0.312 4.838 4.527 -0.001 0.000 0.356 199 F C -0.515 175.139 175.800 -0.242 0.000 1.110 199 F CA -0.429 57.261 58.000 -0.515 0.000 1.161 199 F CB 0.519 39.272 39.000 -0.411 0.000 1.115 199 F HN 0.236 nan 8.300 nan 0.000 0.507 200 V N 2.192 121.670 119.914 -0.727 0.000 3.160 200 V HA 0.655 4.775 4.120 -0.001 0.000 0.310 200 V C -0.282 175.482 176.094 -0.550 0.000 1.181 200 V CA -0.665 61.360 62.300 -0.459 0.000 1.047 200 V CB 1.033 32.734 31.823 -0.204 0.000 1.068 200 V HN 0.819 nan 8.190 nan 0.000 0.441 201 S N 0.320 115.827 115.700 -0.321 0.000 2.589 201 S HA 0.179 4.648 4.470 -0.001 0.000 0.265 201 S C 1.366 175.866 174.600 -0.165 0.000 1.342 201 S CA 0.414 58.470 58.200 -0.239 0.000 1.005 201 S CB 0.862 63.980 63.200 -0.137 0.000 0.909 201 S HN 1.663 nan 8.310 nan 0.000 0.555 202 T N -0.990 113.499 114.554 -0.107 0.000 2.708 202 T HA -0.008 4.341 4.350 -0.001 0.000 0.266 202 T C -1.060 173.676 174.700 0.060 0.000 1.037 202 T CA 1.232 63.330 62.100 -0.004 0.000 1.146 202 T CB -2.148 66.720 68.868 0.000 0.000 0.865 202 T HN 0.521 nan 8.240 nan 0.000 0.435 203 P HA -0.069 nan 4.420 nan 0.000 0.216 203 P C 1.532 178.814 177.300 -0.031 0.000 1.150 203 P CA 1.317 64.413 63.100 -0.007 0.000 0.843 203 P CB -0.106 31.580 31.700 -0.025 0.000 0.787 204 E N -1.033 119.142 120.200 -0.043 0.000 2.208 204 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 204 E C 1.751 178.332 176.600 -0.032 0.000 0.988 204 E CA 0.440 56.812 56.400 -0.046 0.000 0.828 204 E CB -0.991 28.673 29.700 -0.060 0.000 0.763 204 E HN 0.050 nan 8.360 nan 0.000 0.478 205 L N -0.110 121.105 121.223 -0.013 0.000 2.027 205 L HA -0.074 4.266 4.340 -0.001 0.000 0.206 205 L C 2.147 179.042 176.870 0.042 0.000 1.074 205 L CA 1.986 56.845 54.840 0.033 0.000 0.745 205 L CB -0.651 41.453 42.059 0.075 0.000 0.898 205 L HN 0.167 nan 8.230 nan 0.000 0.433 206 A N -0.431 122.403 122.820 0.025 0.000 1.883 206 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 206 A C 2.430 179.924 177.584 -0.149 0.000 1.186 206 A CA 1.944 53.882 52.037 -0.166 0.000 0.624 206 A CB -1.259 17.502 19.000 -0.398 0.000 0.822 206 A HN 0.567 nan 8.150 nan 0.000 0.444 207 A N -1.815 120.942 122.820 -0.104 0.000 1.933 207 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 207 A C 2.113 179.654 177.584 -0.072 0.000 1.175 207 A CA 1.689 53.671 52.037 -0.091 0.000 0.628 207 A CB -0.283 18.675 19.000 -0.070 0.000 0.814 207 A HN 0.485 nan 8.150 nan 0.000 0.444 208 Q N -0.128 119.642 119.800 -0.050 0.000 2.373 208 Q HA 0.166 4.506 4.340 -0.001 0.000 0.210 208 Q C 0.313 176.292 176.000 -0.033 0.000 0.913 208 Q CA 0.249 56.031 55.803 -0.034 0.000 0.911 208 Q CB 0.053 28.782 28.738 -0.015 0.000 1.040 208 Q HN 0.510 nan 8.270 nan 0.000 0.521 209 S N 2.057 117.740 115.700 -0.029 0.000 2.548 209 S HA 0.066 4.535 4.470 -0.001 0.000 0.277 209 S C 0.538 175.087 174.600 -0.085 0.000 1.315 209 S CA -0.300 57.891 58.200 -0.016 0.000 1.050 209 S CB 0.814 64.038 63.200 0.039 0.000 0.918 209 S HN 0.150 nan 8.310 nan 0.000 0.497 210 D N 0.993 121.334 120.400 -0.098 0.000 2.213 210 D HA 0.119 4.759 4.640 -0.001 0.000 0.205 210 D C -0.220 175.720 176.300 -0.601 0.000 0.961 210 D CA 1.112 54.914 54.000 -0.330 0.000 0.853 210 D CB 0.191 40.828 40.800 -0.271 0.000 0.967 210 D HN 0.416 nan 8.370 nan 0.000 0.496 211 F N -0.094 119.822 119.950 -0.057 0.000 2.578 211 F HA 0.487 5.013 4.527 -0.001 0.000 0.311 211 F C -0.252 175.554 175.800 0.010 0.000 1.094 211 F CA -0.931 57.045 58.000 -0.039 0.000 0.923 211 F CB 2.199 41.161 39.000 -0.064 0.000 1.230 211 F HN -0.389 nan 8.300 nan 0.000 0.450 212 I N 3.175 123.882 120.570 0.228 0.000 2.447 212 I HA 0.440 4.610 4.170 -0.001 0.000 0.287 212 I C -1.247 174.915 176.117 0.075 0.000 1.023 212 I CA -0.807 60.618 61.300 0.209 0.000 1.083 212 I CB 1.906 40.135 38.000 0.381 0.000 1.245 212 I HN 0.220 nan 8.210 nan 0.000 0.434 213 V N 7.163 127.102 119.914 0.040 0.000 2.370 213 V HA 0.351 4.470 4.120 -0.001 0.000 0.283 213 V C -0.047 176.019 176.094 -0.047 0.000 1.023 213 V CA -0.749 61.518 62.300 -0.054 0.000 0.857 213 V CB 1.743 33.540 31.823 -0.043 0.000 0.985 213 V HN 0.362 nan 8.190 nan 0.000 0.443 214 V N 4.419 124.259 119.914 -0.124 0.000 2.333 214 V HA 0.589 4.708 4.120 -0.001 0.000 0.274 214 V C 0.759 176.818 176.094 -0.059 0.000 1.028 214 V CA 0.085 62.338 62.300 -0.078 0.000 0.851 214 V CB 1.081 32.844 31.823 -0.100 0.000 1.000 214 V HN 0.996 nan 8.190 nan 0.000 0.456 215 A N 3.751 126.558 122.820 -0.022 0.000 2.643 215 A HA 0.423 4.742 4.320 -0.001 0.000 0.295 215 A C 0.571 178.163 177.584 0.012 0.000 1.065 215 A CA -0.201 51.831 52.037 -0.010 0.000 0.986 215 A CB -0.166 18.826 19.000 -0.013 0.000 1.212 215 A HN 0.884 nan 8.150 nan 0.000 0.516 216 C N -1.602 117.706 119.300 0.013 0.000 2.362 216 C HA 0.763 5.222 4.460 -0.001 0.000 0.363 216 C C 0.910 175.917 174.990 0.029 0.000 1.220 216 C CA -0.626 58.408 59.018 0.026 0.000 2.379 216 C CB 0.483 28.236 27.740 0.020 0.000 2.351 216 C HN 0.388 nan 8.230 nan 0.000 0.582 217 S N 0.437 116.160 115.700 0.038 0.000 2.568 217 S HA 0.306 4.775 4.470 -0.001 0.000 0.282 217 S C -0.218 174.399 174.600 0.028 0.000 1.338 217 S CA -0.231 57.993 58.200 0.040 0.000 1.045 217 S CB 0.196 63.422 63.200 0.043 0.000 0.873 217 S HN 0.712 nan 8.310 nan 0.000 0.516 218 L N 5.267 126.509 121.223 0.031 0.000 2.278 218 L HA 0.463 4.803 4.340 -0.001 0.000 0.287 218 L C 0.331 177.212 176.870 0.018 0.000 1.072 218 L CA 0.487 55.339 54.840 0.020 0.000 0.819 218 L CB 0.077 42.148 42.059 0.021 0.000 1.176 218 L HN 0.797 nan 8.230 nan 0.000 0.435 219 T N 1.773 116.333 114.554 0.010 0.000 2.838 219 T HA 0.583 4.932 4.350 -0.001 0.000 0.292 219 T C -2.157 172.543 174.700 0.000 0.000 1.113 219 T CA -1.593 60.511 62.100 0.007 0.000 1.008 219 T CB 1.352 70.226 68.868 0.009 0.000 1.259 219 T HN 0.231 nan 8.240 nan 0.000 0.520 220 P HA -0.123 nan 4.420 nan 0.000 0.216 220 P C 1.489 178.784 177.300 -0.008 0.000 1.167 220 P CA 2.075 65.172 63.100 -0.004 0.000 0.914 220 P CB -0.382 31.317 31.700 -0.003 0.000 0.793 221 A N -1.448 121.368 122.820 -0.007 0.000 2.239 221 A HA -0.035 4.285 4.320 -0.001 0.000 0.209 221 A C 1.846 179.417 177.584 -0.022 0.000 1.171 221 A CA 1.753 53.782 52.037 -0.012 0.000 0.768 221 A CB -1.328 17.669 19.000 -0.005 0.000 0.790 221 A HN 0.398 nan 8.150 nan 0.000 0.478 222 T N -3.016 111.527 114.554 -0.019 0.000 2.999 222 T HA 0.130 4.480 4.350 -0.001 0.000 0.247 222 T C 0.692 175.372 174.700 -0.033 0.000 1.012 222 T CA 0.337 62.419 62.100 -0.031 0.000 1.048 222 T CB -0.489 68.369 68.868 -0.017 0.000 1.020 222 T HN 0.492 nan 8.240 nan 0.000 0.478 223 E N 1.703 121.891 120.200 -0.021 0.000 2.652 223 E HA 0.264 4.614 4.350 -0.001 0.000 0.255 223 E C 1.337 177.920 176.600 -0.028 0.000 0.952 223 E CA 0.943 57.332 56.400 -0.018 0.000 0.947 223 E CB -0.629 29.064 29.700 -0.012 0.000 0.912 223 E HN 0.609 nan 8.360 nan 0.000 0.489 224 G N 3.719 112.504 108.800 -0.026 0.000 2.175 224 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.265 224 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.265 224 G C 0.615 175.469 174.900 -0.078 0.000 0.979 224 G CA 0.530 45.610 45.100 -0.034 0.000 0.663 224 G HN 0.632 nan 8.290 nan 0.000 0.533 225 L N 0.201 121.359 121.223 -0.108 0.000 2.079 225 L HA 0.116 4.456 4.340 -0.001 0.000 0.210 225 L C 1.793 178.467 176.870 -0.326 0.000 1.081 225 L CA 2.105 56.833 54.840 -0.186 0.000 0.752 225 L CB -0.084 41.861 42.059 -0.191 0.000 0.896 225 L HN 0.391 nan 8.230 nan 0.000 0.433 226 C N 2.311 121.422 119.300 -0.314 0.000 2.183 226 C HA 0.392 4.852 4.460 -0.001 0.000 0.409 226 C C 0.344 175.074 174.990 -0.434 0.000 1.022 226 C CA -0.950 57.758 59.018 -0.516 0.000 1.367 226 C CB -2.233 25.344 27.740 -0.273 0.000 1.650 226 C HN 0.664 nan 8.230 nan 0.000 0.499 227 N N 1.024 119.452 118.700 -0.453 0.000 3.201 227 N HA 0.282 5.021 4.740 -0.001 0.000 0.344 227 N C 0.894 176.266 175.510 -0.231 0.000 1.465 227 N CA -0.974 51.957 53.050 -0.199 0.000 0.731 227 N CB 0.363 38.805 38.487 -0.075 0.000 1.677 227 N HN 0.161 nan 8.380 nan 0.000 0.631 228 K N -0.661 119.756 120.400 0.028 0.000 2.063 228 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 228 K C 0.274 176.874 176.600 0.000 0.000 1.048 228 K CA 1.899 58.242 56.287 0.092 0.000 0.928 228 K CB -0.340 32.203 32.500 0.072 0.000 0.713 228 K HN 0.467 nan 8.250 nan 0.000 0.442 229 D N 0.077 120.457 120.400 -0.034 0.000 2.097 229 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 229 D C 1.685 177.945 176.300 -0.066 0.000 0.984 229 D CA 0.863 54.840 54.000 -0.037 0.000 0.826 229 D CB -0.434 40.352 40.800 -0.023 0.000 0.973 229 D HN 0.221 nan 8.370 nan 0.000 0.460 230 F N 0.692 120.471 119.950 -0.285 0.000 2.043 230 F HA -0.297 4.229 4.527 -0.001 0.000 0.297 230 F C 2.055 177.650 175.800 -0.342 0.000 1.121 230 F CA 1.499 59.270 58.000 -0.382 0.000 1.199 230 F CB -0.203 38.435 39.000 -0.604 0.000 0.968 230 F HN -0.154 nan 8.300 nan 0.000 0.478 231 F N 0.266 120.077 119.950 -0.232 0.000 2.293 231 F HA -0.168 4.359 4.527 -0.001 0.000 0.300 231 F C 2.554 178.186 175.800 -0.280 0.000 1.086 231 F CA 1.165 58.960 58.000 -0.341 0.000 1.375 231 F CB -1.310 37.556 39.000 -0.223 0.000 1.045 231 F HN 0.123 nan 8.300 nan 0.000 0.516 232 Q N 1.326 121.093 119.800 -0.055 0.000 2.124 232 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 232 Q C 1.670 177.600 176.000 -0.117 0.000 0.977 232 Q CA 1.528 57.290 55.803 -0.069 0.000 0.850 232 Q CB -0.129 28.581 28.738 -0.047 0.000 0.901 232 Q HN 0.384 nan 8.270 nan 0.000 0.429 233 K N -0.678 119.618 120.400 -0.174 0.000 2.459 233 K HA 0.123 4.442 4.320 -0.001 0.000 0.193 233 K C 0.922 177.391 176.600 -0.218 0.000 1.030 233 K CA -0.204 55.978 56.287 -0.175 0.000 1.026 233 K CB 0.200 32.604 32.500 -0.161 0.000 0.809 233 K HN 0.190 nan 8.250 nan 0.000 0.504 234 M N 1.562 120.988 119.600 -0.290 0.000 2.207 234 M HA 0.025 4.504 4.480 -0.001 0.000 0.311 234 M C 0.130 176.325 176.300 -0.176 0.000 1.127 234 M CA 0.461 55.603 55.300 -0.263 0.000 1.181 234 M CB 0.524 32.952 32.600 -0.286 0.000 1.409 234 M HN -0.073 nan 8.290 nan 0.000 0.461 235 K N 1.351 121.652 120.400 -0.165 0.000 2.202 235 K HA 0.081 4.401 4.320 -0.001 0.000 0.264 235 K C 0.437 176.941 176.600 -0.161 0.000 1.010 235 K CA -0.321 55.877 56.287 -0.147 0.000 0.940 235 K CB 0.601 33.010 32.500 -0.152 0.000 0.983 235 K HN 0.589 nan 8.250 nan 0.000 0.475 236 E N 0.554 120.674 120.200 -0.134 0.000 2.274 236 E HA -0.115 4.235 4.350 -0.001 0.000 0.194 236 E C 1.268 177.767 176.600 -0.167 0.000 0.996 236 E CA 1.316 57.638 56.400 -0.129 0.000 0.840 236 E CB -0.052 29.596 29.700 -0.087 0.000 0.772 236 E HN 0.705 nan 8.360 nan 0.000 0.491 237 T N -1.218 113.216 114.554 -0.200 0.000 3.129 237 T HA 0.322 4.672 4.350 -0.001 0.000 0.251 237 T C 0.806 175.119 174.700 -0.646 0.000 1.117 237 T CA 0.035 61.936 62.100 -0.331 0.000 1.034 237 T CB 0.182 68.947 68.868 -0.171 0.000 0.968 237 T HN 0.088 nan 8.240 nan 0.000 0.526 238 A N 1.139 123.685 122.820 -0.456 0.000 2.332 238 A HA 0.629 4.948 4.320 -0.001 0.000 0.258 238 A C -0.050 177.257 177.584 -0.461 0.000 1.087 238 A CA -0.538 51.211 52.037 -0.480 0.000 0.802 238 A CB 0.556 19.392 19.000 -0.273 0.000 1.042 238 A HN 0.315 nan 8.150 nan 0.000 0.489 239 V N 1.297 120.949 119.914 -0.437 0.000 2.459 239 V HA 0.442 4.561 4.120 -0.001 0.000 0.295 239 V C -0.785 175.363 176.094 0.090 0.000 1.029 239 V CA -0.211 61.992 62.300 -0.163 0.000 0.874 239 V CB 1.222 32.992 31.823 -0.089 0.000 0.985 239 V HN 0.739 nan 8.190 nan 0.000 0.438 240 F N 6.422 126.377 119.950 0.009 0.000 2.402 240 F HA 0.695 5.222 4.527 -0.001 0.000 0.355 240 F C -0.690 175.169 175.800 0.100 0.000 1.123 240 F CA -0.670 57.393 58.000 0.105 0.000 1.021 240 F CB 0.815 39.924 39.000 0.181 0.000 1.160 240 F HN 0.246 nan 8.300 nan 0.000 0.451 241 I N 5.311 125.565 120.570 -0.527 0.000 2.406 241 I HA 0.296 4.466 4.170 -0.001 0.000 0.290 241 I C -0.953 174.751 176.117 -0.688 0.000 0.999 241 I CA -0.706 60.324 61.300 -0.449 0.000 1.124 241 I CB 1.438 39.325 38.000 -0.189 0.000 1.289 241 I HN 0.589 nan 8.210 nan 0.000 0.441 242 N N 6.162 124.554 118.700 -0.514 0.000 2.399 242 N HA 0.508 5.247 4.740 -0.001 0.000 0.280 242 N C 0.084 175.502 175.510 -0.154 0.000 1.008 242 N CA -0.590 52.267 53.050 -0.322 0.000 0.894 242 N CB 1.435 39.806 38.487 -0.194 0.000 1.273 242 N HN 0.610 nan 8.380 nan 0.000 0.486 243 I N 0.519 121.024 120.570 -0.108 0.000 4.154 243 I HA 0.342 4.511 4.170 -0.001 0.000 0.334 243 I C 1.125 177.229 176.117 -0.022 0.000 1.371 243 I CA -0.306 60.962 61.300 -0.053 0.000 1.110 243 I CB 0.271 38.252 38.000 -0.033 0.000 1.085 243 I HN 0.376 nan 8.210 nan 0.000 0.398 244 S N 2.027 117.707 115.700 -0.034 0.000 2.321 244 S HA 0.198 4.667 4.470 -0.001 0.000 0.188 244 S C 1.895 176.490 174.600 -0.009 0.000 1.080 244 S CA 0.396 58.593 58.200 -0.005 0.000 1.198 244 S CB -0.124 63.072 63.200 -0.007 0.000 0.926 244 S HN 0.370 nan 8.310 nan 0.000 0.426 245 R N -0.153 120.332 120.500 -0.026 0.000 2.470 245 R HA 0.358 4.698 4.340 -0.001 0.000 0.210 245 R C 1.682 177.935 176.300 -0.078 0.000 0.873 245 R CA 0.955 57.028 56.100 -0.044 0.000 1.015 245 R CB 0.384 30.683 30.300 -0.002 0.000 1.348 245 R HN 0.774 nan 8.270 nan 0.000 0.650 246 G N 1.031 109.807 108.800 -0.041 0.000 2.493 246 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.206 246 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.206 246 G C 0.554 175.454 174.900 -0.001 0.000 1.109 246 G CA 0.287 45.368 45.100 -0.031 0.000 0.689 246 G HN 0.258 nan 8.290 nan 0.000 0.516 247 D N 1.062 121.457 120.400 -0.009 0.000 2.348 247 D HA 0.127 4.767 4.640 -0.001 0.000 0.216 247 D C 2.556 178.860 176.300 0.007 0.000 0.970 247 D CA 1.031 55.031 54.000 0.000 0.000 0.889 247 D CB 0.000 40.795 40.800 -0.008 0.000 0.912 247 D HN 0.377 nan 8.370 nan 0.000 0.524 248 V N 0.361 120.280 119.914 0.009 0.000 2.407 248 V HA -0.141 3.978 4.120 -0.001 0.000 0.248 248 V C 1.228 177.339 176.094 0.028 0.000 1.055 248 V CA 0.849 63.152 62.300 0.006 0.000 1.049 248 V CB -0.214 31.611 31.823 0.003 0.000 0.662 248 V HN -0.009 nan 8.190 nan 0.000 0.455 249 V N 1.540 121.509 119.914 0.091 0.000 2.546 249 V HA 0.208 4.328 4.120 -0.001 0.000 0.284 249 V C 0.321 176.488 176.094 0.122 0.000 1.050 249 V CA -0.529 61.867 62.300 0.159 0.000 0.981 249 V CB 1.257 33.253 31.823 0.289 0.000 0.990 249 V HN 0.451 nan 8.190 nan 0.000 0.474 250 N N 3.741 122.522 118.700 0.135 0.000 2.411 250 N HA 0.128 4.868 4.740 -0.001 0.000 0.259 250 N C 0.729 176.352 175.510 0.188 0.000 1.103 250 N CA 0.116 53.248 53.050 0.136 0.000 0.954 250 N CB 1.450 40.005 38.487 0.113 0.000 1.085 250 N HN 0.705 nan 8.380 nan 0.000 0.485 251 Q N 2.005 121.892 119.800 0.145 0.000 2.187 251 Q HA -0.088 4.251 4.340 -0.001 0.000 0.199 251 Q C 0.526 176.637 176.000 0.184 0.000 0.957 251 Q CA 0.954 56.854 55.803 0.161 0.000 0.857 251 Q CB 0.228 29.052 28.738 0.142 0.000 0.929 251 Q HN 0.603 nan 8.270 nan 0.000 0.453 252 D N 0.511 121.003 120.400 0.154 0.000 2.117 252 D HA -0.141 4.499 4.640 -0.001 0.000 0.198 252 D C 1.198 177.599 176.300 0.168 0.000 0.982 252 D CA 0.990 55.077 54.000 0.145 0.000 0.828 252 D CB 0.050 40.903 40.800 0.088 0.000 0.967 252 D HN 0.126 nan 8.370 nan 0.000 0.464 253 D N -0.136 120.360 120.400 0.160 0.000 2.084 253 D HA -0.148 4.492 4.640 -0.001 0.000 0.194 253 D C 2.125 178.460 176.300 0.058 0.000 0.990 253 D CA 0.463 54.575 54.000 0.185 0.000 0.826 253 D CB -0.504 40.480 40.800 0.307 0.000 0.971 253 D HN 0.190 nan 8.370 nan 0.000 0.453 254 L N -0.018 121.190 121.223 -0.025 0.000 2.042 254 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 254 L C 2.309 179.019 176.870 -0.266 0.000 1.076 254 L CA 1.608 56.145 54.840 -0.505 0.000 0.749 254 L CB -0.841 41.047 42.059 -0.285 0.000 0.893 254 L HN 0.103 nan 8.230 nan 0.000 0.432 255 Y N 0.184 120.408 120.300 -0.127 0.000 2.097 255 Y HA -0.365 4.185 4.550 -0.001 0.000 0.282 255 Y C 2.799 178.640 175.900 -0.097 0.000 1.152 255 Y CA 2.296 60.349 58.100 -0.080 0.000 1.136 255 Y CB -0.490 37.955 38.460 -0.025 0.000 0.975 255 Y HN 0.492 nan 8.280 nan 0.000 0.498 256 Q N 1.199 120.948 119.800 -0.086 0.000 2.112 256 Q HA -0.227 4.112 4.340 -0.001 0.000 0.206 256 Q C 2.161 178.022 176.000 -0.232 0.000 0.987 256 Q CA 2.539 58.252 55.803 -0.150 0.000 0.858 256 Q CB -0.933 27.814 28.738 0.015 0.000 0.905 256 Q HN 0.551 nan 8.270 nan 0.000 0.420 257 A N 0.040 122.720 122.820 -0.233 0.000 1.930 257 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 257 A C 2.177 179.594 177.584 -0.278 0.000 1.175 257 A CA 1.392 53.276 52.037 -0.254 0.000 0.627 257 A CB -0.631 18.145 19.000 -0.372 0.000 0.815 257 A HN 0.448 nan 8.150 nan 0.000 0.443 258 L N -0.900 120.127 121.223 -0.327 0.000 2.044 258 L HA -0.111 4.228 4.340 -0.001 0.000 0.205 258 L C 3.073 179.781 176.870 -0.270 0.000 1.075 258 L CA 1.055 55.734 54.840 -0.269 0.000 0.747 258 L CB -0.531 41.390 42.059 -0.231 0.000 0.903 258 L HN 0.388 nan 8.230 nan 0.000 0.435 259 A N 0.011 122.584 122.820 -0.411 0.000 1.972 259 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 259 A C 2.428 179.875 177.584 -0.228 0.000 1.169 259 A CA 1.915 53.727 52.037 -0.376 0.000 0.635 259 A CB -0.570 18.056 19.000 -0.624 0.000 0.810 259 A HN 0.518 nan 8.150 nan 0.000 0.446 260 S N -2.303 113.273 115.700 -0.207 0.000 2.528 260 S HA 0.381 4.851 4.470 -0.001 0.000 0.219 260 S C 1.384 175.918 174.600 -0.110 0.000 0.985 260 S CA 0.991 59.111 58.200 -0.133 0.000 0.914 260 S CB -0.121 63.012 63.200 -0.111 0.000 0.776 260 S HN 1.896 nan 8.310 nan 0.000 0.526 261 G N 2.523 111.248 108.800 -0.125 0.000 2.132 261 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.234 261 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.234 261 G C 0.625 175.466 174.900 -0.098 0.000 0.989 261 G CA 0.340 45.380 45.100 -0.099 0.000 0.676 261 G HN 0.651 nan 8.290 nan 0.000 0.522 262 K N -0.113 120.220 120.400 -0.113 0.000 2.366 262 K HA 0.320 4.640 4.320 -0.001 0.000 0.198 262 K C 1.443 177.967 176.600 -0.125 0.000 1.044 262 K CA 1.088 57.312 56.287 -0.105 0.000 0.973 262 K CB 0.279 32.726 32.500 -0.088 0.000 0.767 262 K HN 0.858 nan 8.250 nan 0.000 0.475 263 I N -4.143 116.336 120.570 -0.152 0.000 3.002 263 I HA 0.542 4.711 4.170 -0.001 0.000 0.310 263 I C 0.603 176.624 176.117 -0.160 0.000 1.087 263 I CA -1.012 60.189 61.300 -0.166 0.000 1.017 263 I CB 2.093 39.993 38.000 -0.168 0.000 1.226 263 I HN -0.193 nan 8.210 nan 0.000 0.443 264 A N 3.079 125.780 122.820 -0.200 0.000 1.903 264 A HA 0.725 5.044 4.320 -0.001 0.000 0.213 264 A C 1.072 178.611 177.584 -0.075 0.000 1.185 264 A CA 1.118 53.055 52.037 -0.166 0.000 0.628 264 A CB -0.358 18.371 19.000 -0.453 0.000 0.830 264 A HN 1.403 nan 8.150 nan 0.000 0.446 265 A N -2.892 119.876 122.820 -0.086 0.000 2.549 265 A HA 0.686 5.005 4.320 -0.001 0.000 0.291 265 A C -0.855 176.743 177.584 0.023 0.000 1.034 265 A CA 0.053 52.081 52.037 -0.016 0.000 0.655 265 A CB -0.115 18.909 19.000 0.040 0.000 1.299 265 A HN 1.825 nan 8.150 nan 0.000 0.427 266 A N -1.012 121.842 122.820 0.056 0.000 2.572 266 A HA 0.954 5.274 4.320 -0.001 0.000 0.295 266 A C 0.490 178.114 177.584 0.067 0.000 1.072 266 A CA 0.094 52.204 52.037 0.122 0.000 0.691 266 A CB 1.072 20.207 19.000 0.225 0.000 1.291 266 A HN 2.781 nan 8.150 nan 0.000 0.404 267 G N -0.605 108.219 108.800 0.041 0.000 3.033 267 G HA2 0.068 4.028 3.960 -0.001 0.000 0.208 267 G HA3 0.068 4.028 3.960 -0.001 0.000 0.208 267 G C -0.293 174.581 174.900 -0.044 0.000 1.006 267 G CA 0.055 45.158 45.100 0.005 0.000 0.808 267 G HN 1.014 nan 8.290 nan 0.000 0.499 268 L N 1.050 122.267 121.223 -0.010 0.000 2.341 268 L HA 0.716 5.056 4.340 -0.001 0.000 0.278 268 L C 0.361 177.209 176.870 -0.036 0.000 1.005 268 L CA -0.689 54.136 54.840 -0.025 0.000 0.818 268 L CB 1.972 44.038 42.059 0.012 0.000 1.259 268 L HN 0.073 nan 8.230 nan 0.000 0.418 269 D N 1.180 121.546 120.400 -0.056 0.000 2.441 269 D HA 0.167 4.806 4.640 -0.001 0.000 0.210 269 D C -0.331 175.885 176.300 -0.141 0.000 1.102 269 D CA 0.272 54.245 54.000 -0.045 0.000 0.840 269 D CB 0.900 41.704 40.800 0.006 0.000 0.990 269 D HN 0.265 nan 8.370 nan 0.000 0.505 270 V N -1.665 118.129 119.914 -0.200 0.000 3.049 270 V HA 0.881 5.000 4.120 -0.001 0.000 0.309 270 V C -0.358 175.632 176.094 -0.174 0.000 1.148 270 V CA -0.477 61.620 62.300 -0.338 0.000 0.990 270 V CB 1.418 33.003 31.823 -0.396 0.000 1.039 270 V HN 0.100 nan 8.190 nan 0.000 0.430 271 T N -0.697 113.760 114.554 -0.162 0.000 2.792 271 T HA 0.697 5.047 4.350 -0.001 0.000 0.303 271 T C -0.639 174.002 174.700 -0.099 0.000 1.310 271 T CA -0.614 61.419 62.100 -0.112 0.000 1.007 271 T CB 1.775 70.565 68.868 -0.130 0.000 1.335 271 T HN 0.970 nan 8.240 nan 0.000 0.504 272 S N 2.870 118.517 115.700 -0.089 0.000 2.566 272 S HA 0.664 5.133 4.470 -0.001 0.000 0.324 272 S C -2.423 172.132 174.600 -0.074 0.000 1.081 272 S CA -0.853 57.309 58.200 -0.063 0.000 1.105 272 S CB 0.975 64.156 63.200 -0.031 0.000 0.981 272 S HN 0.756 nan 8.310 nan 0.000 0.464 273 P HA 0.485 nan 4.420 nan 0.000 0.310 273 P C -0.940 176.330 177.300 -0.049 0.000 1.309 273 P CA -0.806 62.269 63.100 -0.041 0.000 0.769 273 P CB 0.815 32.503 31.700 -0.019 0.000 1.327 274 E N 0.162 120.345 120.200 -0.029 0.000 2.158 274 E HA 0.397 4.746 4.350 -0.001 0.000 0.271 274 E C -1.833 174.770 176.600 0.006 0.000 0.911 274 E CA -1.679 54.711 56.400 -0.017 0.000 0.767 274 E CB 0.519 30.215 29.700 -0.006 0.000 1.120 274 E HN 0.428 nan 8.360 nan 0.000 0.405 275 P HA 0.113 nan 4.420 nan 0.000 0.274 275 P C -0.558 176.730 177.300 -0.020 0.000 1.237 275 P CA -0.543 62.556 63.100 -0.001 0.000 0.793 275 P CB 0.938 32.645 31.700 0.011 0.000 0.977 276 L N 3.003 124.203 121.223 -0.039 0.000 2.367 276 L HA 0.222 4.561 4.340 -0.001 0.000 0.275 276 L C -1.980 174.877 176.870 -0.020 0.000 1.129 276 L CA -1.603 53.194 54.840 -0.071 0.000 0.839 276 L CB 0.758 42.743 42.059 -0.123 0.000 1.133 276 L HN 0.310 nan 8.230 nan 0.000 0.453 277 P HA 0.061 nan 4.420 nan 0.000 0.269 277 P C 0.696 178.033 177.300 0.061 0.000 1.209 277 P CA -0.201 62.926 63.100 0.045 0.000 0.776 277 P CB 0.567 32.309 31.700 0.069 0.000 0.876 278 T N -2.154 112.426 114.554 0.044 0.000 2.995 278 T HA -0.131 4.218 4.350 -0.001 0.000 0.269 278 T C 1.035 175.763 174.700 0.047 0.000 1.091 278 T CA 0.888 63.013 62.100 0.041 0.000 1.128 278 T CB -0.706 68.179 68.868 0.029 0.000 0.891 278 T HN 0.476 nan 8.240 nan 0.000 0.492 279 N N 0.507 119.233 118.700 0.043 0.000 2.313 279 N HA -0.011 4.729 4.740 -0.001 0.000 0.207 279 N C -0.038 175.480 175.510 0.014 0.000 1.141 279 N CA -0.374 52.689 53.050 0.022 0.000 0.830 279 N CB -0.890 37.597 38.487 0.001 0.000 1.008 279 N HN 0.575 nan 8.380 nan 0.000 0.481 280 H N 1.640 120.690 119.070 -0.034 0.000 2.848 280 H HA 0.146 4.701 4.556 -0.001 0.000 0.341 280 H C -1.333 173.949 175.328 -0.077 0.000 1.060 280 H CA -0.698 55.316 56.048 -0.057 0.000 1.444 280 H CB 1.181 30.920 29.762 -0.038 0.000 1.446 280 H HN -0.097 nan 8.280 nan 0.000 0.583 281 P HA -0.246 nan 4.420 nan 0.000 0.218 281 P C 1.369 178.654 177.300 -0.023 0.000 1.152 281 P CA 1.431 64.250 63.100 -0.469 0.000 0.857 281 P CB 0.152 31.225 31.700 -1.045 0.000 0.787 282 L N -1.975 119.415 121.223 0.278 0.000 2.291 282 L HA -0.083 4.256 4.340 -0.001 0.000 0.214 282 L C 2.027 179.021 176.870 0.206 0.000 1.120 282 L CA 0.778 55.817 54.840 0.332 0.000 0.799 282 L CB -0.529 41.718 42.059 0.313 0.000 0.925 282 L HN -0.011 nan 8.230 nan 0.000 0.446 283 L N -0.560 120.768 121.223 0.175 0.000 2.599 283 L HA -0.044 4.296 4.340 -0.001 0.000 0.230 283 L C 2.197 179.118 176.870 0.084 0.000 1.141 283 L CA 0.699 55.603 54.840 0.106 0.000 0.877 283 L CB -0.462 41.650 42.059 0.089 0.000 1.009 283 L HN 0.359 nan 8.230 nan 0.000 0.447 284 T N -3.326 111.290 114.554 0.102 0.000 3.081 284 T HA 0.200 4.549 4.350 -0.001 0.000 0.250 284 T C 0.618 175.374 174.700 0.093 0.000 1.100 284 T CA -0.082 62.072 62.100 0.090 0.000 1.038 284 T CB -0.038 68.887 68.868 0.096 0.000 0.962 284 T HN 0.051 nan 8.240 nan 0.000 0.516 285 L N 1.987 123.270 121.223 0.101 0.000 2.309 285 L HA 0.481 4.821 4.340 -0.001 0.000 0.282 285 L C 1.195 178.085 176.870 0.033 0.000 1.036 285 L CA -1.031 53.844 54.840 0.059 0.000 0.806 285 L CB 1.606 43.693 42.059 0.046 0.000 1.220 285 L HN 0.091 nan 8.230 nan 0.000 0.429 286 K N 0.865 121.274 120.400 0.015 0.000 2.487 286 K HA 0.023 4.343 4.320 -0.001 0.000 0.192 286 K C 0.356 176.957 176.600 0.001 0.000 1.027 286 K CA 0.253 56.544 56.287 0.007 0.000 1.054 286 K CB -0.124 32.377 32.500 0.002 0.000 0.824 286 K HN 0.617 nan 8.250 nan 0.000 0.510 287 N N 0.323 119.023 118.700 -0.000 0.000 2.187 287 N HA 0.011 4.750 4.740 -0.001 0.000 0.212 287 N C -0.646 174.869 175.510 0.008 0.000 1.152 287 N CA -0.486 52.564 53.050 0.001 0.000 0.872 287 N CB -0.117 38.365 38.487 -0.008 0.000 1.025 287 N HN 0.064 nan 8.380 nan 0.000 0.514 288 C N 1.352 120.663 119.300 0.018 0.000 2.303 288 C HA 0.651 5.110 4.460 -0.001 0.000 0.326 288 C C -0.236 174.773 174.990 0.031 0.000 1.285 288 C CA -0.434 58.604 59.018 0.034 0.000 1.675 288 C CB -0.007 27.766 27.740 0.054 0.000 2.289 288 C HN 0.181 nan 8.230 nan 0.000 0.512 289 V N 7.918 127.849 119.914 0.028 0.000 2.398 289 V HA 0.521 4.641 4.120 -0.001 0.000 0.286 289 V C -0.036 176.068 176.094 0.016 0.000 1.026 289 V CA -0.251 62.060 62.300 0.018 0.000 0.868 289 V CB 1.332 33.160 31.823 0.009 0.000 0.982 289 V HN 0.704 nan 8.190 nan 0.000 0.443 290 I N 5.962 126.539 120.570 0.012 0.000 2.447 290 I HA 0.490 4.659 4.170 -0.001 0.000 0.287 290 I C -0.730 175.387 176.117 -0.000 0.000 1.023 290 I CA -0.410 60.892 61.300 0.003 0.000 1.083 290 I CB 1.835 39.837 38.000 0.002 0.000 1.245 290 I HN 0.365 nan 8.210 nan 0.000 0.434 291 L N 7.212 128.432 121.223 -0.004 0.000 2.334 291 L HA 0.501 4.840 4.340 -0.001 0.000 0.273 291 L C -1.904 174.974 176.870 0.013 0.000 1.013 291 L CA -1.668 53.174 54.840 0.004 0.000 0.816 291 L CB 1.646 43.708 42.059 0.007 0.000 1.278 291 L HN 0.367 nan 8.230 nan 0.000 0.431 292 P HA -0.047 nan 4.420 nan 0.000 0.261 292 P C 0.011 177.376 177.300 0.109 0.000 1.650 292 P CA 0.251 63.377 63.100 0.044 0.000 0.846 292 P CB -0.490 31.226 31.700 0.028 0.000 1.758 293 H N 0.599 119.653 119.070 -0.026 0.000 2.827 293 H HA -0.116 4.439 4.556 -0.001 0.000 0.330 293 H C 0.217 175.525 175.328 -0.033 0.000 1.236 293 H CA -0.220 55.810 56.048 -0.029 0.000 1.165 293 H CB -1.042 28.703 29.762 -0.029 0.000 1.532 293 H HN 0.358 nan 8.280 nan 0.000 0.434 294 I N -2.250 118.367 120.570 0.077 0.000 3.856 294 I HA 0.354 4.523 4.170 -0.001 0.000 0.333 294 I C 1.786 177.890 176.117 -0.021 0.000 1.525 294 I CA 0.182 61.477 61.300 -0.010 0.000 1.173 294 I CB 0.365 38.358 38.000 -0.011 0.000 1.175 294 I HN 0.281 nan 8.210 nan 0.000 0.424 295 G N 2.188 110.988 108.800 0.000 0.000 2.505 295 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.220 295 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.220 295 G C 1.494 176.365 174.900 -0.048 0.000 1.145 295 G CA 1.364 46.457 45.100 -0.011 0.000 0.761 295 G HN 0.629 nan 8.290 nan 0.000 0.571 296 S N -0.551 115.099 115.700 -0.083 0.000 2.557 296 S HA 0.590 5.060 4.470 -0.001 0.000 0.223 296 S C 1.149 175.699 174.600 -0.084 0.000 0.969 296 S CA 0.448 58.600 58.200 -0.079 0.000 0.927 296 S CB 0.694 63.839 63.200 -0.092 0.000 0.806 296 S HN 0.592 nan 8.310 nan 0.000 0.489 297 A N 2.787 125.553 122.820 -0.089 0.000 2.981 297 A HA 0.505 4.825 4.320 -0.001 0.000 0.280 297 A C 0.696 178.201 177.584 -0.133 0.000 1.743 297 A CA -0.038 51.931 52.037 -0.114 0.000 1.430 297 A CB -1.179 17.758 19.000 -0.106 0.000 1.085 297 A HN 0.582 nan 8.150 nan 0.000 0.597 298 T N -2.574 111.903 114.554 -0.128 0.000 2.906 298 T HA 0.502 4.852 4.350 -0.001 0.000 0.295 298 T C 0.707 175.322 174.700 -0.142 0.000 1.061 298 T CA -0.473 61.542 62.100 -0.141 0.000 1.000 298 T CB 0.777 69.624 68.868 -0.035 0.000 1.103 298 T HN 0.471 nan 8.240 nan 0.000 0.486 299 H N 0.579 119.639 119.070 -0.017 0.000 2.352 299 H HA 0.008 4.563 4.556 -0.001 0.000 0.299 299 H C 2.464 177.781 175.328 -0.019 0.000 1.097 299 H CA 2.270 58.307 56.048 -0.017 0.000 1.311 299 H CB 0.044 29.797 29.762 -0.014 0.000 1.377 299 H HN 0.618 nan 8.280 nan 0.000 0.504 300 R N 0.156 120.718 120.500 0.104 0.000 2.073 300 R HA -0.096 4.244 4.340 -0.001 0.000 0.229 300 R C 1.890 178.200 176.300 0.016 0.000 1.120 300 R CA 1.793 57.924 56.100 0.051 0.000 0.967 300 R CB -0.183 30.140 30.300 0.037 0.000 0.862 300 R HN 0.210 nan 8.270 nan 0.000 0.436 301 T N 0.964 115.518 114.554 -0.001 0.000 2.777 301 T HA -0.028 4.321 4.350 -0.001 0.000 0.266 301 T C 1.741 176.424 174.700 -0.030 0.000 1.040 301 T CA 0.942 63.029 62.100 -0.021 0.000 1.141 301 T CB -0.071 68.778 68.868 -0.031 0.000 0.868 301 T HN 0.215 nan 8.240 nan 0.000 0.444 302 R N 1.550 122.029 120.500 -0.035 0.000 2.115 302 R HA 0.072 4.412 4.340 -0.001 0.000 0.230 302 R C 2.204 178.492 176.300 -0.020 0.000 1.111 302 R CA 0.731 56.808 56.100 -0.039 0.000 0.976 302 R CB -0.704 29.562 30.300 -0.055 0.000 0.870 302 R HN 0.504 nan 8.270 nan 0.000 0.445 303 N N -0.022 118.677 118.700 -0.002 0.000 2.188 303 N HA -0.093 4.647 4.740 -0.001 0.000 0.184 303 N C 1.394 176.900 175.510 -0.008 0.000 1.018 303 N CA 1.593 54.644 53.050 0.002 0.000 0.858 303 N CB 0.032 38.529 38.487 0.016 0.000 0.989 303 N HN 0.184 nan 8.380 nan 0.000 0.426 304 T N 1.867 116.413 114.554 -0.012 0.000 2.701 304 T HA -0.049 4.301 4.350 -0.001 0.000 0.263 304 T C 2.147 176.832 174.700 -0.026 0.000 1.040 304 T CA 0.893 62.982 62.100 -0.018 0.000 1.147 304 T CB -0.124 68.732 68.868 -0.021 0.000 0.865 304 T HN 0.169 nan 8.240 nan 0.000 0.426 305 M N 1.124 120.705 119.600 -0.032 0.000 2.151 305 M HA -0.221 4.259 4.480 -0.001 0.000 0.256 305 M C 2.696 178.982 176.300 -0.024 0.000 1.072 305 M CA 1.628 56.906 55.300 -0.036 0.000 1.090 305 M CB -0.752 31.823 32.600 -0.041 0.000 1.294 305 M HN 0.187 nan 8.290 nan 0.000 0.415 306 S N 0.442 116.130 115.700 -0.019 0.000 2.369 306 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 306 S C 1.688 176.282 174.600 -0.010 0.000 1.043 306 S CA 1.913 60.105 58.200 -0.013 0.000 1.074 306 S CB -0.403 62.790 63.200 -0.012 0.000 0.962 306 S HN 0.362 nan 8.310 nan 0.000 0.433 307 L N 1.371 122.587 121.223 -0.011 0.000 2.056 307 L HA 0.060 4.400 4.340 -0.001 0.000 0.207 307 L C 2.153 179.017 176.870 -0.009 0.000 1.078 307 L CA 1.533 56.368 54.840 -0.010 0.000 0.749 307 L CB -0.655 41.398 42.059 -0.011 0.000 0.901 307 L HN 0.374 nan 8.230 nan 0.000 0.433 308 L N -0.897 120.317 121.223 -0.016 0.000 1.989 308 L HA -0.256 4.084 4.340 -0.001 0.000 0.211 308 L C 2.593 179.461 176.870 -0.004 0.000 1.071 308 L CA 1.690 56.519 54.840 -0.018 0.000 0.749 308 L CB -0.663 41.372 42.059 -0.041 0.000 0.890 308 L HN 0.426 nan 8.230 nan 0.000 0.431 309 A N -0.318 122.502 122.820 0.000 0.000 1.873 309 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 309 A C 2.397 179.993 177.584 0.019 0.000 1.193 309 A CA 2.169 54.216 52.037 0.018 0.000 0.629 309 A CB -0.908 18.103 19.000 0.018 0.000 0.826 309 A HN 0.556 nan 8.150 nan 0.000 0.447 310 A N -0.320 122.506 122.820 0.010 0.000 1.930 310 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 310 A C 1.892 179.482 177.584 0.011 0.000 1.175 310 A CA 1.733 53.775 52.037 0.009 0.000 0.627 310 A CB -0.546 18.455 19.000 0.001 0.000 0.815 310 A HN 0.553 nan 8.150 nan 0.000 0.443 311 N N 0.570 119.275 118.700 0.008 0.000 2.270 311 N HA -0.089 4.651 4.740 -0.001 0.000 0.181 311 N C 1.316 176.835 175.510 0.016 0.000 1.016 311 N CA 0.974 54.029 53.050 0.009 0.000 0.870 311 N CB -0.473 38.016 38.487 0.003 0.000 0.979 311 N HN 0.429 nan 8.380 nan 0.000 0.431 312 N N 1.174 119.888 118.700 0.022 0.000 2.120 312 N HA -0.101 4.638 4.740 -0.001 0.000 0.188 312 N C 1.777 177.310 175.510 0.037 0.000 1.024 312 N CA 0.390 53.461 53.050 0.036 0.000 0.852 312 N CB -0.497 38.022 38.487 0.052 0.000 1.003 312 N HN 0.169 nan 8.380 nan 0.000 0.424 313 L N 1.506 122.750 121.223 0.035 0.000 1.921 313 L HA -0.141 4.199 4.340 -0.001 0.000 0.219 313 L C 2.180 179.068 176.870 0.031 0.000 1.081 313 L CA 1.423 56.285 54.840 0.037 0.000 0.771 313 L CB -0.952 41.128 42.059 0.035 0.000 0.888 313 L HN 0.107 nan 8.230 nan 0.000 0.433 314 L N -0.494 120.743 121.223 0.022 0.000 2.082 314 L HA -0.390 3.950 4.340 -0.001 0.000 0.223 314 L C 2.629 179.508 176.870 0.014 0.000 1.086 314 L CA 1.748 56.596 54.840 0.014 0.000 0.793 314 L CB -1.179 40.885 42.059 0.008 0.000 0.896 314 L HN 0.559 nan 8.230 nan 0.000 0.441 315 A N 0.033 122.864 122.820 0.017 0.000 1.877 315 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 315 A C 2.412 180.008 177.584 0.020 0.000 1.186 315 A CA 1.797 53.844 52.037 0.017 0.000 0.620 315 A CB -1.283 17.728 19.000 0.019 0.000 0.822 315 A HN 0.485 nan 8.150 nan 0.000 0.443 316 G N -0.547 108.269 108.800 0.027 0.000 2.432 316 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.219 316 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.219 316 G C 1.322 176.242 174.900 0.033 0.000 1.135 316 G CA 1.126 46.245 45.100 0.031 0.000 0.767 316 G HN 0.370 nan 8.290 nan 0.000 0.550 317 L N -0.212 121.029 121.223 0.030 0.000 2.156 317 L HA 0.138 4.477 4.340 -0.001 0.000 0.208 317 L C 2.717 179.590 176.870 0.004 0.000 1.095 317 L CA 1.192 56.045 54.840 0.023 0.000 0.770 317 L CB -0.189 41.875 42.059 0.008 0.000 0.914 317 L HN 0.094 nan 8.230 nan 0.000 0.439 318 R N -0.842 119.660 120.500 0.004 0.000 2.334 318 R HA 0.300 4.640 4.340 -0.001 0.000 0.216 318 R C 1.251 177.555 176.300 0.005 0.000 0.905 318 R CA 0.611 56.710 56.100 -0.001 0.000 1.064 318 R CB 0.116 30.415 30.300 -0.002 0.000 1.046 318 R HN 0.296 nan 8.270 nan 0.000 0.508 319 G N 1.459 110.266 108.800 0.012 0.000 2.153 319 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.252 319 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.252 319 G C -0.309 174.598 174.900 0.012 0.000 0.994 319 G CA 0.133 45.241 45.100 0.014 0.000 0.698 319 G HN 0.392 nan 8.290 nan 0.000 0.521 320 E N 0.575 120.782 120.200 0.012 0.000 2.318 320 E HA 0.444 4.793 4.350 -0.001 0.000 0.265 320 E C -2.209 174.400 176.600 0.015 0.000 1.069 320 E CA -1.973 54.434 56.400 0.011 0.000 0.893 320 E CB 0.657 30.363 29.700 0.009 0.000 1.076 320 E HN 0.132 nan 8.360 nan 0.000 0.414 321 P HA -0.056 nan 4.420 nan 0.000 0.265 321 P C -0.881 176.431 177.300 0.020 0.000 1.193 321 P CA 0.698 63.808 63.100 0.018 0.000 0.765 321 P CB 0.416 32.124 31.700 0.015 0.000 0.823 322 M N 5.083 124.699 119.600 0.028 0.000 2.314 322 M HA 0.261 4.741 4.480 -0.001 0.000 0.342 322 M C -1.189 175.130 176.300 0.031 0.000 1.171 322 M CA -1.726 53.593 55.300 0.032 0.000 1.098 322 M CB 0.848 33.475 32.600 0.045 0.000 1.559 322 M HN 0.264 nan 8.290 nan 0.000 0.459 323 P HA -0.078 nan 4.420 nan 0.000 0.215 323 P C -0.505 176.806 177.300 0.018 0.000 1.157 323 P CA 1.092 64.199 63.100 0.013 0.000 0.874 323 P CB 0.304 32.005 31.700 0.002 0.000 0.790 324 S N -0.376 115.343 115.700 0.032 0.000 2.496 324 S HA 0.199 4.669 4.470 -0.001 0.000 0.221 324 S C -0.498 174.208 174.600 0.177 0.000 1.260 324 S CA -0.780 57.458 58.200 0.064 0.000 1.181 324 S CB 0.636 63.794 63.200 -0.069 0.000 1.136 324 S HN 0.171 nan 8.310 nan 0.000 0.467 325 E N 2.484 122.793 120.200 0.182 0.000 2.222 325 E HA 0.530 4.879 4.350 -0.001 0.000 0.272 325 E C -0.822 175.879 176.600 0.169 0.000 0.982 325 E CA -0.956 55.554 56.400 0.183 0.000 0.842 325 E CB 1.224 30.976 29.700 0.086 0.000 1.144 325 E HN 0.346 nan 8.360 nan 0.000 0.397 326 L N 2.245 123.461 121.223 -0.013 0.000 2.278 326 L HA 0.207 4.547 4.340 -0.001 0.000 0.287 326 L C -0.486 176.317 176.870 -0.113 0.000 1.072 326 L CA -0.777 53.912 54.840 -0.250 0.000 0.819 326 L CB 0.596 42.385 42.059 -0.451 0.000 1.176 326 L HN 0.499 nan 8.230 nan 0.000 0.435 327 K N 5.197 125.550 120.400 -0.077 0.000 2.278 327 K HA 0.300 4.619 4.320 -0.001 0.000 0.289 327 K C -0.175 176.391 176.600 -0.058 0.000 1.080 327 K CA 0.111 56.373 56.287 -0.043 0.000 0.934 327 K CB 0.062 32.553 32.500 -0.016 0.000 1.093 327 K HN 0.453 nan 8.250 nan 0.000 0.459 328 L N 0.000 121.191 121.223 -0.054 0.000 2.949 328 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 328 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 328 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502