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 3lou_1_D DATA FIRST_RESID 8 DATA SEQUENCE HQFVLTLSCP SAAGQVAAVV GLLDRHRCYV DELTVFDDDL SARFFVRCVF DATA SEQUENCE HATXXXXXLR VDALRREFEP IAERFRXQWA IHDVAARPKV LIXVSKLEHC DATA SEQUENCE LADLLFRWKX GELKXDIVGI VSNHPDFAPL AAQHGLPFRH FPITADTKAQ DATA SEQUENCE QEAQWLDVFE TSGAELVILA RYXQVLSPEA SARLANRAIN IHHSFLPGFK DATA SEQUENCE GAKPYHQAHA RGVKLIGATA HFVTDDLDEG PIIEQVVERV DHSYRPEQLL DATA SEQUENCE AVGRDVECIT LARAVKAFIE RRVFLNGDRT VVFQ 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.273 175.328 -0.092 0.000 0.993 8 H CA 0.000 55.996 56.048 -0.086 0.000 1.023 8 H CB 0.000 29.770 29.762 0.014 0.000 1.292 9 Q N 3.254 122.994 119.800 -0.101 0.000 2.226 9 Q HA 0.488 4.829 4.340 0.002 0.000 0.256 9 Q C -1.032 174.638 176.000 -0.549 0.000 0.962 9 Q CA -0.812 54.908 55.803 -0.137 0.000 0.887 9 Q CB 2.160 30.855 28.738 -0.071 0.000 1.282 9 Q HN 0.302 nan 8.270 nan 0.000 0.449 10 F N -0.076 119.669 119.950 -0.341 0.000 2.588 10 F HA 0.560 5.089 4.527 0.002 0.000 0.314 10 F C -0.609 174.898 175.800 -0.489 0.000 1.069 10 F CA -1.002 56.718 58.000 -0.466 0.000 0.931 10 F CB 1.739 40.311 39.000 -0.713 0.000 1.260 10 F HN 0.205 nan 8.300 nan 0.000 0.465 11 V N 4.487 124.408 119.914 0.013 0.000 2.483 11 V HA 0.605 4.726 4.120 0.002 0.000 0.297 11 V C -1.622 174.626 176.094 0.256 0.000 1.027 11 V CA -0.721 61.656 62.300 0.128 0.000 0.855 11 V CB 1.550 33.445 31.823 0.120 0.000 0.995 11 V HN 0.628 nan 8.190 nan 0.000 0.424 12 L N 7.542 128.988 121.223 0.371 0.000 2.275 12 L HA 0.857 5.198 4.340 0.002 0.000 0.288 12 L C 0.164 177.214 176.870 0.300 0.000 1.046 12 L CA 0.650 55.685 54.840 0.326 0.000 0.805 12 L CB 1.618 43.877 42.059 0.332 0.000 1.193 12 L HN 0.878 nan 8.230 nan 0.000 0.426 13 T N 3.636 118.358 114.554 0.279 0.000 2.887 13 T HA 0.816 5.168 4.350 0.002 0.000 0.288 13 T C -0.695 174.252 174.700 0.413 0.000 1.021 13 T CA -0.742 61.583 62.100 0.376 0.000 1.000 13 T CB 1.635 70.629 68.868 0.211 0.000 1.034 13 T HN 0.866 nan 8.240 nan 0.000 0.467 14 L N -0.982 120.558 121.223 0.528 0.000 2.653 14 L HA 0.929 5.271 4.340 0.002 0.000 0.257 14 L C -0.820 176.239 176.870 0.314 0.000 0.969 14 L CA -0.861 54.241 54.840 0.436 0.000 0.869 14 L CB 1.884 44.186 42.059 0.404 0.000 1.439 14 L HN 0.982 nan 8.230 nan 0.000 0.414 15 S N 0.631 116.466 115.700 0.226 0.000 2.549 15 S HA 0.995 5.466 4.470 0.002 0.000 0.280 15 S C -0.416 174.179 174.600 -0.007 0.000 1.109 15 S CA -0.090 58.065 58.200 -0.074 0.000 0.905 15 S CB 1.317 64.453 63.200 -0.106 0.000 1.081 15 S HN 2.082 nan 8.310 nan 0.000 0.477 16 C N -1.361 117.879 119.300 -0.100 0.000 3.312 16 C HA 0.800 5.261 4.460 0.002 0.000 0.332 16 C C -3.313 171.659 174.990 -0.029 0.000 1.340 16 C CA -1.852 57.175 59.018 0.014 0.000 1.265 16 C CB 0.442 28.253 27.740 0.118 0.000 1.563 16 C HN 0.644 nan 8.230 nan 0.000 0.471 17 P HA 0.179 nan 4.420 nan 0.000 0.264 17 P C 0.090 177.392 177.300 0.003 0.000 1.193 17 P CA 0.678 63.781 63.100 0.006 0.000 0.763 17 P CB 0.500 32.218 31.700 0.030 0.000 0.810 18 S N 2.068 117.751 115.700 -0.028 0.000 2.516 18 S HA 0.534 5.005 4.470 0.002 0.000 0.282 18 S C 0.105 174.658 174.600 -0.078 0.000 1.286 18 S CA -0.460 57.690 58.200 -0.083 0.000 1.066 18 S CB 0.024 63.178 63.200 -0.077 0.000 0.884 18 S HN 0.604 nan 8.310 nan 0.000 0.491 19 A N 2.162 124.909 122.820 -0.122 0.000 2.594 19 A HA 0.841 5.162 4.320 0.002 0.000 0.295 19 A C -0.145 177.392 177.584 -0.079 0.000 1.071 19 A CA -0.641 51.379 52.037 -0.029 0.000 0.685 19 A CB 0.835 19.912 19.000 0.129 0.000 1.285 19 A HN 1.553 nan 8.150 nan 0.000 0.405 20 A N -0.074 122.730 122.820 -0.028 0.000 2.511 20 A HA 0.506 4.828 4.320 0.002 0.000 0.242 20 A C 1.536 179.133 177.584 0.022 0.000 1.069 20 A CA 1.129 53.139 52.037 -0.046 0.000 0.763 20 A CB -0.587 18.398 19.000 -0.025 0.000 1.001 20 A HN 2.850 nan 8.150 nan 0.000 0.498 21 G N 1.047 109.799 108.800 -0.080 0.000 2.175 21 G HA2 -0.322 3.639 3.960 0.002 0.000 0.244 21 G HA3 -0.322 3.639 3.960 0.002 0.000 0.244 21 G C 0.922 175.664 174.900 -0.263 0.000 0.982 21 G CA 0.840 45.918 45.100 -0.038 0.000 0.641 21 G HN 1.242 nan 8.290 nan 0.000 0.527 22 Q N 0.120 119.553 119.800 -0.612 0.000 2.079 22 Q HA 0.016 4.358 4.340 0.002 0.000 0.200 22 Q C 2.400 178.073 176.000 -0.545 0.000 0.974 22 Q CA 2.035 57.215 55.803 -1.038 0.000 0.840 22 Q CB -0.488 27.614 28.738 -1.061 0.000 0.898 22 Q HN 0.590 nan 8.270 nan 0.000 0.430 23 V N 2.054 121.737 119.914 -0.385 0.000 2.307 23 V HA -0.239 3.883 4.120 0.002 0.000 0.245 23 V C 2.695 178.714 176.094 -0.126 0.000 1.045 23 V CA 1.769 63.980 62.300 -0.148 0.000 1.024 23 V CB -1.184 30.589 31.823 -0.082 0.000 0.651 23 V HN 0.543 nan 8.190 nan 0.000 0.449 24 A N 0.256 122.993 122.820 -0.138 0.000 1.917 24 A HA -0.233 4.089 4.320 0.002 0.000 0.219 24 A C 2.422 179.950 177.584 -0.094 0.000 1.182 24 A CA 2.535 54.516 52.037 -0.093 0.000 0.633 24 A CB -0.875 18.083 19.000 -0.070 0.000 0.819 24 A HN 0.607 nan 8.150 nan 0.000 0.448 25 A N -0.902 121.838 122.820 -0.134 0.000 1.898 25 A HA 0.046 4.368 4.320 0.002 0.000 0.216 25 A C 2.258 179.755 177.584 -0.143 0.000 1.181 25 A CA 1.803 53.768 52.037 -0.120 0.000 0.620 25 A CB -0.822 18.116 19.000 -0.104 0.000 0.819 25 A HN 0.399 nan 8.150 nan 0.000 0.442 26 V N 0.210 120.040 119.914 -0.140 0.000 2.283 26 V HA -0.202 3.920 4.120 0.002 0.000 0.243 26 V C 2.749 178.820 176.094 -0.038 0.000 1.039 26 V CA 1.916 64.181 62.300 -0.057 0.000 1.016 26 V CB -0.806 31.036 31.823 0.031 0.000 0.650 26 V HN 0.573 nan 8.190 nan 0.000 0.449 27 V N -0.166 119.722 119.914 -0.044 0.000 2.427 27 V HA -0.023 4.098 4.120 0.002 0.000 0.248 27 V C 2.401 178.460 176.094 -0.059 0.000 1.051 27 V CA 2.136 64.407 62.300 -0.049 0.000 1.048 27 V CB -1.684 30.114 31.823 -0.041 0.000 0.666 27 V HN 0.421 nan 8.190 nan 0.000 0.456 28 G N 0.271 109.034 108.800 -0.062 0.000 2.422 28 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 28 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 28 G C 1.495 176.357 174.900 -0.063 0.000 1.146 28 G CA 1.243 46.305 45.100 -0.062 0.000 0.769 28 G HN 0.513 nan 8.290 nan 0.000 0.547 29 L N 0.148 121.339 121.223 -0.053 0.000 2.095 29 L HA 0.253 4.595 4.340 0.002 0.000 0.204 29 L C 2.714 179.596 176.870 0.019 0.000 1.080 29 L CA 1.058 55.896 54.840 -0.003 0.000 0.759 29 L CB -0.323 41.737 42.059 0.001 0.000 0.914 29 L HN 0.170 nan 8.230 nan 0.000 0.439 30 L N -0.528 120.660 121.223 -0.057 0.000 2.042 30 L HA -0.244 4.098 4.340 0.002 0.000 0.210 30 L C 2.126 178.950 176.870 -0.076 0.000 1.076 30 L CA 1.388 56.151 54.840 -0.128 0.000 0.749 30 L CB -0.756 41.192 42.059 -0.184 0.000 0.893 30 L HN 0.297 nan 8.230 nan 0.000 0.432 31 D N -0.617 119.743 120.400 -0.068 0.000 2.149 31 D HA -0.162 4.480 4.640 0.002 0.000 0.201 31 D C 2.190 178.444 176.300 -0.077 0.000 0.972 31 D CA 0.803 54.767 54.000 -0.059 0.000 0.835 31 D CB -0.138 40.629 40.800 -0.055 0.000 0.966 31 D HN 0.194 nan 8.370 nan 0.000 0.476 32 R N 0.209 120.637 120.500 -0.120 0.000 2.105 32 R HA -0.129 4.212 4.340 0.002 0.000 0.239 32 R C 1.108 177.196 176.300 -0.353 0.000 1.135 32 R CA 1.217 57.173 56.100 -0.241 0.000 0.967 32 R CB -0.078 30.039 30.300 -0.305 0.000 0.861 32 R HN 0.284 nan 8.270 nan 0.000 0.442 33 H N 0.847 119.888 119.070 -0.048 0.000 2.537 33 H HA 0.182 4.739 4.556 0.002 0.000 0.295 33 H C -0.009 175.310 175.328 -0.014 0.000 1.054 33 H CA -0.027 56.000 56.048 -0.034 0.000 1.156 33 H CB 0.430 30.161 29.762 -0.052 0.000 1.468 33 H HN 0.100 nan 8.280 nan 0.000 0.551 34 R N -0.576 119.945 120.500 0.036 0.000 3.405 34 R HA -0.154 4.188 4.340 0.002 0.000 0.258 34 R C -0.536 175.814 176.300 0.083 0.000 1.030 34 R CA 0.167 56.297 56.100 0.051 0.000 0.691 34 R CB -3.261 27.075 30.300 0.060 0.000 1.093 34 R HN 0.244 nan 8.270 nan 0.000 0.448 35 C N 1.232 120.563 119.300 0.052 0.000 2.325 35 C HA 0.302 4.763 4.460 0.002 0.000 0.347 35 C C 0.876 175.892 174.990 0.045 0.000 1.263 35 C CA -0.910 58.152 59.018 0.073 0.000 1.806 35 C CB -0.257 27.443 27.740 -0.067 0.000 2.405 35 C HN 0.416 nan 8.230 nan 0.000 0.537 36 Y N 3.427 123.664 120.300 -0.104 0.000 2.359 36 Y HA 0.419 4.970 4.550 0.002 0.000 0.334 36 Y C 0.031 175.868 175.900 -0.104 0.000 1.058 36 Y CA -0.013 57.983 58.100 -0.172 0.000 1.244 36 Y CB 0.655 38.914 38.460 -0.334 0.000 1.187 36 Y HN 0.508 nan 8.280 nan 0.000 0.510 37 V N 7.745 127.275 119.914 -0.641 0.000 2.389 37 V HA 0.036 4.158 4.120 0.002 0.000 0.264 37 V C 0.309 176.161 176.094 -0.404 0.000 1.049 37 V CA -0.222 61.872 62.300 -0.343 0.000 0.932 37 V CB 0.836 32.512 31.823 -0.245 0.000 1.011 37 V HN 0.873 nan 8.190 nan 0.000 0.475 38 D N 3.224 123.653 120.400 0.049 0.000 2.183 38 D HA 0.040 4.681 4.640 0.002 0.000 0.205 38 D C 0.530 176.900 176.300 0.116 0.000 0.962 38 D CA 0.958 55.089 54.000 0.219 0.000 0.849 38 D CB 0.684 41.683 40.800 0.331 0.000 0.978 38 D HN 0.689 nan 8.370 nan 0.000 0.488 39 E N -0.067 120.189 120.200 0.094 0.000 2.290 39 E HA 0.496 4.847 4.350 0.002 0.000 0.274 39 E C -1.375 175.261 176.600 0.059 0.000 0.889 39 E CA -0.699 55.742 56.400 0.068 0.000 0.760 39 E CB 2.821 32.573 29.700 0.085 0.000 1.206 39 E HN -0.151 nan 8.360 nan 0.000 0.419 40 L N 1.495 122.725 121.223 0.012 0.000 2.431 40 L HA 0.622 4.963 4.340 0.002 0.000 0.266 40 L C -1.447 175.376 176.870 -0.080 0.000 0.978 40 L CA 0.000 54.838 54.840 -0.003 0.000 0.822 40 L CB 2.438 44.488 42.059 -0.015 0.000 1.310 40 L HN 0.566 nan 8.230 nan 0.000 0.409 41 T N 4.174 118.639 114.554 -0.148 0.000 3.071 41 T HA 0.650 5.001 4.350 0.002 0.000 0.311 41 T C -1.119 173.334 174.700 -0.412 0.000 1.042 41 T CA -0.429 61.420 62.100 -0.418 0.000 1.028 41 T CB 1.572 69.934 68.868 -0.844 0.000 1.068 41 T HN 0.657 nan 8.240 nan 0.000 0.451 42 V N 1.136 120.876 119.914 -0.290 0.000 2.914 42 V HA 1.003 5.124 4.120 0.002 0.000 0.314 42 V C -1.701 174.420 176.094 0.046 0.000 1.084 42 V CA -1.097 61.117 62.300 -0.143 0.000 0.963 42 V CB 2.231 34.017 31.823 -0.063 0.000 1.025 42 V HN 0.792 nan 8.190 nan 0.000 0.432 43 F N 2.286 122.215 119.950 -0.035 0.000 2.604 43 F HA 0.733 5.261 4.527 0.002 0.000 0.316 43 F C -1.390 174.539 175.800 0.216 0.000 1.136 43 F CA -0.740 57.336 58.000 0.128 0.000 0.989 43 F CB 1.879 41.020 39.000 0.236 0.000 1.258 43 F HN 0.839 nan 8.300 nan 0.000 0.451 44 D N 3.938 124.075 120.400 -0.438 0.000 2.425 44 D HA 0.203 4.845 4.640 0.002 0.000 0.240 44 D C -1.607 174.202 176.300 -0.819 0.000 1.080 44 D CA -0.250 53.540 54.000 -0.350 0.000 0.836 44 D CB 0.972 41.764 40.800 -0.013 0.000 1.125 44 D HN 0.457 nan 8.370 nan 0.000 0.525 45 D N 3.004 123.034 120.400 -0.617 0.000 2.428 45 D HA 0.028 4.669 4.640 0.002 0.000 0.221 45 D C 0.674 176.911 176.300 -0.105 0.000 1.123 45 D CA -0.323 53.460 54.000 -0.363 0.000 0.869 45 D CB 0.918 41.716 40.800 -0.003 0.000 1.032 45 D HN 0.583 nan 8.370 nan 0.000 0.506 46 D N 3.247 123.607 120.400 -0.067 0.000 2.348 46 D HA -0.122 4.519 4.640 0.002 0.000 0.216 46 D C 1.596 177.905 176.300 0.014 0.000 0.970 46 D CA 0.191 54.179 54.000 -0.020 0.000 0.889 46 D CB 0.382 41.176 40.800 -0.009 0.000 0.912 46 D HN 0.404 nan 8.370 nan 0.000 0.524 47 L N 1.016 122.263 121.223 0.040 0.000 2.168 47 L HA -0.060 4.281 4.340 0.002 0.000 0.203 47 L C 2.633 179.540 176.870 0.061 0.000 1.078 47 L CA 1.164 56.036 54.840 0.054 0.000 0.780 47 L CB -0.266 41.837 42.059 0.072 0.000 0.939 47 L HN 0.069 nan 8.230 nan 0.000 0.451 48 S N -0.188 115.561 115.700 0.082 0.000 2.558 48 S HA 0.244 4.716 4.470 0.002 0.000 0.217 48 S C 1.207 175.841 174.600 0.058 0.000 0.975 48 S CA 0.215 58.468 58.200 0.088 0.000 0.912 48 S CB 0.236 63.523 63.200 0.145 0.000 0.776 48 S HN 0.358 nan 8.310 nan 0.000 0.526 49 A N 0.249 123.089 122.820 0.033 0.000 2.739 49 A HA -0.160 4.161 4.320 0.002 0.000 0.296 49 A C 0.237 177.814 177.584 -0.011 0.000 1.488 49 A CA 1.017 53.057 52.037 0.004 0.000 0.746 49 A CB -2.061 16.942 19.000 0.006 0.000 1.047 49 A HN 0.657 nan 8.150 nan 0.000 0.477 50 R N -1.179 119.306 120.500 -0.024 0.000 2.686 50 R HA 0.812 5.153 4.340 0.002 0.000 0.283 50 R C -1.023 175.127 176.300 -0.250 0.000 0.978 50 R CA -0.647 55.368 56.100 -0.142 0.000 0.897 50 R CB 0.861 31.098 30.300 -0.104 0.000 1.192 50 R HN 0.865 nan 8.270 nan 0.000 0.457 51 F N 4.478 124.078 119.950 -0.584 0.000 2.495 51 F HA 0.656 5.185 4.527 0.002 0.000 0.327 51 F C -1.647 173.733 175.800 -0.700 0.000 1.103 51 F CA -0.991 56.733 58.000 -0.459 0.000 0.949 51 F CB 1.000 39.844 39.000 -0.260 0.000 1.142 51 F HN 0.446 nan 8.300 nan 0.000 0.457 52 F N 4.609 124.116 119.950 -0.737 0.000 2.556 52 F HA 0.720 5.248 4.527 0.002 0.000 0.314 52 F C -1.014 174.396 175.800 -0.650 0.000 1.106 52 F CA -1.172 56.432 58.000 -0.660 0.000 0.911 52 F CB 2.043 40.626 39.000 -0.695 0.000 1.190 52 F HN 0.193 nan 8.300 nan 0.000 0.448 53 V N 2.789 122.598 119.914 -0.175 0.000 2.686 53 V HA 0.569 4.690 4.120 0.002 0.000 0.306 53 V C -0.860 175.475 176.094 0.402 0.000 1.065 53 V CA -0.925 61.403 62.300 0.046 0.000 0.894 53 V CB 2.310 34.141 31.823 0.013 0.000 1.004 53 V HN 0.759 nan 8.190 nan 0.000 0.424 54 R N 2.912 123.698 120.500 0.476 0.000 2.439 54 R HA 0.742 5.084 4.340 0.002 0.000 0.310 54 R C -1.500 174.968 176.300 0.280 0.000 0.955 54 R CA -0.227 56.174 56.100 0.502 0.000 0.853 54 R CB 1.498 32.206 30.300 0.681 0.000 1.171 54 R HN 0.787 nan 8.270 nan 0.000 0.449 55 C N 5.618 125.089 119.300 0.286 0.000 2.397 55 C HA 0.562 5.024 4.460 0.002 0.000 0.325 55 C C -0.926 174.279 174.990 0.359 0.000 1.201 55 C CA -0.386 58.795 59.018 0.272 0.000 1.377 55 C CB 0.985 28.876 27.740 0.251 0.000 2.038 55 C HN 0.628 nan 8.230 nan 0.000 0.457 56 V N 7.378 127.455 119.914 0.272 0.000 2.427 56 V HA 0.750 4.872 4.120 0.002 0.000 0.286 56 V C -0.145 176.124 176.094 0.291 0.000 1.034 56 V CA -0.078 62.347 62.300 0.207 0.000 0.893 56 V CB 0.932 32.833 31.823 0.130 0.000 0.982 56 V HN 0.820 nan 8.190 nan 0.000 0.452 57 F N 2.751 122.822 119.950 0.201 0.000 2.745 57 F HA 0.839 5.367 4.527 0.002 0.000 0.316 57 F C -0.799 175.198 175.800 0.329 0.000 1.155 57 F CA -0.901 57.207 58.000 0.180 0.000 0.937 57 F CB 1.771 40.828 39.000 0.095 0.000 1.361 57 F HN 0.672 nan 8.300 nan 0.000 0.472 58 H N 0.324 119.685 119.070 0.486 0.000 3.012 58 H HA 0.793 5.350 4.556 0.002 0.000 0.367 58 H C -1.740 173.846 175.328 0.430 0.000 1.211 58 H CA -1.081 55.210 56.048 0.405 0.000 1.139 58 H CB 1.302 31.226 29.762 0.269 0.000 1.838 58 H HN 1.127 nan 8.280 nan 0.000 0.550 59 A N 1.860 124.958 122.820 0.463 0.000 2.354 59 A HA 0.512 4.834 4.320 0.002 0.000 0.269 59 A C 0.610 178.374 177.584 0.299 0.000 1.109 59 A CA 0.247 52.469 52.037 0.310 0.000 0.800 59 A CB 0.258 19.398 19.000 0.233 0.000 1.045 59 A HN 0.880 nan 8.150 nan 0.000 0.489 67 R N 0.638 121.146 120.500 0.012 0.000 2.081 67 R HA -0.069 4.272 4.340 0.002 0.000 0.235 67 R C 1.930 178.168 176.300 -0.103 0.000 1.131 67 R CA 1.721 57.837 56.100 0.026 0.000 0.960 67 R CB -0.168 30.192 30.300 0.100 0.000 0.856 67 R HN 0.165 nan 8.270 nan 0.000 0.436 68 V N 1.534 121.365 119.914 -0.138 0.000 2.427 68 V HA -0.204 3.917 4.120 0.002 0.000 0.248 68 V C 1.512 177.455 176.094 -0.252 0.000 1.051 68 V CA 1.761 63.905 62.300 -0.260 0.000 1.048 68 V CB -0.449 31.021 31.823 -0.588 0.000 0.666 68 V HN 0.229 nan 8.190 nan 0.000 0.456 69 D N 0.821 121.113 120.400 -0.182 0.000 2.144 69 D HA -0.112 4.530 4.640 0.002 0.000 0.199 69 D C 2.244 178.477 176.300 -0.111 0.000 0.984 69 D CA 1.669 55.601 54.000 -0.114 0.000 0.834 69 D CB -0.289 40.474 40.800 -0.062 0.000 0.955 69 D HN 0.455 nan 8.370 nan 0.000 0.465 70 A N 0.897 123.627 122.820 -0.150 0.000 1.898 70 A HA -0.083 4.238 4.320 0.002 0.000 0.216 70 A C 2.263 179.633 177.584 -0.355 0.000 1.181 70 A CA 0.813 52.755 52.037 -0.158 0.000 0.620 70 A CB -0.814 18.157 19.000 -0.048 0.000 0.819 70 A HN 0.276 nan 8.150 nan 0.000 0.442 71 L N -0.451 120.357 121.223 -0.692 0.000 2.012 71 L HA -0.225 4.117 4.340 0.002 0.000 0.210 71 L C 2.682 179.446 176.870 -0.177 0.000 1.073 71 L CA 2.255 56.708 54.840 -0.644 0.000 0.748 71 L CB -0.329 41.413 42.059 -0.529 0.000 0.891 71 L HN 0.508 nan 8.230 nan 0.000 0.431 72 R N -0.290 120.150 120.500 -0.099 0.000 2.091 72 R HA -0.246 4.095 4.340 0.002 0.000 0.238 72 R C 2.560 178.935 176.300 0.126 0.000 1.136 72 R CA 1.922 58.063 56.100 0.069 0.000 0.959 72 R CB -0.355 29.994 30.300 0.083 0.000 0.856 72 R HN 0.364 nan 8.270 nan 0.000 0.437 73 R N 0.533 121.064 120.500 0.051 0.000 2.073 73 R HA -0.125 4.216 4.340 0.002 0.000 0.234 73 R C 1.651 177.988 176.300 0.062 0.000 1.134 73 R CA 1.963 58.105 56.100 0.070 0.000 0.952 73 R CB -0.060 30.261 30.300 0.033 0.000 0.850 73 R HN 0.397 nan 8.270 nan 0.000 0.433 74 E N -0.790 119.428 120.200 0.030 0.000 2.427 74 E HA -0.142 4.210 4.350 0.002 0.000 0.196 74 E C 1.388 177.969 176.600 -0.031 0.000 1.028 74 E CA 0.304 56.718 56.400 0.024 0.000 0.864 74 E CB 0.005 29.757 29.700 0.086 0.000 0.813 74 E HN 0.311 nan 8.360 nan 0.000 0.514 75 F N 2.013 121.840 119.950 -0.205 0.000 2.325 75 F HA -0.095 4.433 4.527 0.002 0.000 0.299 75 F C 1.901 177.467 175.800 -0.389 0.000 1.090 75 F CA 1.077 58.833 58.000 -0.407 0.000 1.392 75 F CB 0.272 38.806 39.000 -0.777 0.000 1.053 75 F HN -0.048 nan 8.300 nan 0.000 0.521 76 E N 0.389 120.586 120.200 -0.006 0.000 2.070 76 E HA -0.230 4.122 4.350 0.002 0.000 0.197 76 E C -0.590 176.006 176.600 -0.007 0.000 1.004 76 E CA 1.698 58.154 56.400 0.094 0.000 0.805 76 E CB -1.284 28.522 29.700 0.177 0.000 0.744 76 E HN 0.362 nan 8.360 nan 0.000 0.451 77 P HA -0.109 nan 4.420 nan 0.000 0.217 77 P C 1.383 178.605 177.300 -0.130 0.000 1.151 77 P CA 1.141 64.196 63.100 -0.074 0.000 0.828 77 P CB -0.047 31.611 31.700 -0.069 0.000 0.788 78 I N 0.012 120.448 120.570 -0.223 0.000 2.226 78 I HA -0.220 3.952 4.170 0.002 0.000 0.245 78 I C 2.505 178.527 176.117 -0.157 0.000 1.100 78 I CA 1.473 62.638 61.300 -0.225 0.000 1.374 78 I CB -0.896 36.825 38.000 -0.465 0.000 1.057 78 I HN -0.105 nan 8.210 nan 0.000 0.413 79 A N 0.356 123.000 122.820 -0.294 0.000 1.902 79 A HA -0.278 4.044 4.320 0.002 0.000 0.217 79 A C 2.325 179.957 177.584 0.081 0.000 1.181 79 A CA 2.057 54.062 52.037 -0.054 0.000 0.623 79 A CB -0.656 18.358 19.000 0.023 0.000 0.818 79 A HN 0.524 nan 8.150 nan 0.000 0.443 80 E N -0.400 119.822 120.200 0.038 0.000 2.072 80 E HA -0.224 4.127 4.350 0.002 0.000 0.191 80 E C 2.289 178.867 176.600 -0.038 0.000 0.985 80 E CA 1.089 57.507 56.400 0.031 0.000 0.801 80 E CB -0.181 29.528 29.700 0.015 0.000 0.750 80 E HN 0.583 nan 8.360 nan 0.000 0.452 81 R N -0.570 119.856 120.500 -0.123 0.000 2.083 81 R HA -0.147 4.194 4.340 0.002 0.000 0.237 81 R C 1.557 177.634 176.300 -0.372 0.000 1.137 81 R CA 1.787 57.706 56.100 -0.302 0.000 0.951 81 R CB -0.240 29.788 30.300 -0.452 0.000 0.851 81 R HN 0.213 nan 8.270 nan 0.000 0.434 82 F N 0.597 120.506 119.950 -0.069 0.000 2.765 82 F HA 0.279 4.808 4.527 0.003 0.000 0.302 82 F C 0.573 176.369 175.800 -0.007 0.000 1.111 82 F CA -0.036 57.934 58.000 -0.051 0.000 1.359 82 F CB 0.110 39.068 39.000 -0.071 0.000 1.097 82 F HN 0.020 nan 8.300 nan 0.000 0.577 86 W N -0.304 121.060 121.300 0.108 0.000 3.025 86 W HA 0.942 5.604 4.660 0.002 0.000 0.343 86 W C -1.660 174.835 176.519 -0.041 0.000 1.246 86 W CA -0.646 56.733 57.345 0.057 0.000 1.178 86 W CB 0.969 30.461 29.460 0.053 0.000 1.463 86 W HN 1.314 nan 8.180 nan 0.000 0.578 87 A N 1.714 124.539 122.820 0.007 0.000 2.589 87 A HA 0.788 5.109 4.320 0.002 0.000 0.296 87 A C -2.095 175.440 177.584 -0.083 0.000 1.062 87 A CA -0.883 50.971 52.037 -0.306 0.000 0.686 87 A CB 1.609 20.402 19.000 -0.345 0.000 1.282 87 A HN 0.603 nan 8.150 nan 0.000 0.404 88 I N 1.965 122.423 120.570 -0.187 0.000 2.418 88 I HA 0.395 4.567 4.170 0.002 0.000 0.287 88 I C -0.845 175.180 176.117 -0.154 0.000 1.008 88 I CA -0.329 60.969 61.300 -0.003 0.000 1.104 88 I CB 1.805 39.898 38.000 0.154 0.000 1.264 88 I HN 0.764 nan 8.210 nan 0.000 0.438 89 H N 3.377 122.528 119.070 0.135 0.000 2.492 89 H HA 0.252 4.809 4.556 0.002 0.000 0.345 89 H C -0.627 174.777 175.328 0.127 0.000 1.136 89 H CA -0.697 55.410 56.048 0.099 0.000 1.202 89 H CB 1.680 31.449 29.762 0.012 0.000 1.524 89 H HN 0.411 nan 8.280 nan 0.000 0.506 90 D N 2.331 122.850 120.400 0.198 0.000 2.383 90 D HA -0.036 4.605 4.640 0.002 0.000 0.252 90 D C 1.011 177.234 176.300 -0.129 0.000 1.166 90 D CA 0.196 54.117 54.000 -0.133 0.000 0.879 90 D CB 1.325 42.083 40.800 -0.069 0.000 1.164 90 D HN 0.302 nan 8.370 nan 0.000 0.462 91 V N 4.459 124.228 119.914 -0.241 0.000 2.469 91 V HA -0.244 3.877 4.120 0.002 0.000 0.251 91 V C 2.327 178.332 176.094 -0.148 0.000 1.064 91 V CA 2.167 64.373 62.300 -0.157 0.000 1.066 91 V CB -0.622 31.104 31.823 -0.161 0.000 0.667 91 V HN 0.728 nan 8.190 nan 0.000 0.461 92 A N -0.234 122.463 122.820 -0.205 0.000 2.119 92 A HA 0.328 4.649 4.320 0.002 0.000 0.217 92 A C 1.467 178.994 177.584 -0.095 0.000 1.153 92 A CA 0.830 52.764 52.037 -0.171 0.000 0.692 92 A CB -0.410 18.438 19.000 -0.254 0.000 0.799 92 A HN 0.562 nan 8.150 nan 0.000 0.458 93 A N 0.271 123.053 122.820 -0.063 0.000 2.425 93 A HA 0.511 4.833 4.320 0.002 0.000 0.249 93 A C 0.293 177.870 177.584 -0.011 0.000 1.084 93 A CA -0.362 51.667 52.037 -0.014 0.000 0.781 93 A CB 0.044 19.061 19.000 0.028 0.000 1.019 93 A HN 0.488 nan 8.150 nan 0.000 0.490 94 R N 2.661 123.166 120.500 0.008 0.000 2.215 94 R HA 0.367 4.708 4.340 0.002 0.000 0.336 94 R C -2.684 173.637 176.300 0.034 0.000 0.996 94 R CA -1.572 54.542 56.100 0.024 0.000 0.847 94 R CB 0.818 31.146 30.300 0.046 0.000 1.127 94 R HN 0.479 nan 8.270 nan 0.000 0.465 95 P HA -0.052 nan 4.420 nan 0.000 0.265 95 P C -0.830 176.501 177.300 0.052 0.000 1.193 95 P CA 0.084 63.210 63.100 0.043 0.000 0.765 95 P CB 0.570 32.305 31.700 0.058 0.000 0.823 96 K N 1.763 122.191 120.400 0.046 0.000 2.297 96 K HA 0.387 4.708 4.320 0.002 0.000 0.286 96 K C -0.105 176.509 176.600 0.023 0.000 1.053 96 K CA -0.652 55.650 56.287 0.024 0.000 0.940 96 K CB 0.675 33.179 32.500 0.007 0.000 1.019 96 K HN 0.301 nan 8.250 nan 0.000 0.475 97 V N 1.231 121.139 119.914 -0.010 0.000 2.823 97 V HA 0.590 4.711 4.120 0.002 0.000 0.312 97 V C -1.223 174.844 176.094 -0.046 0.000 1.072 97 V CA -1.232 61.050 62.300 -0.029 0.000 0.937 97 V CB 1.671 33.448 31.823 -0.077 0.000 1.013 97 V HN 0.582 nan 8.190 nan 0.000 0.430 98 L N 4.779 125.995 121.223 -0.011 0.000 2.313 98 L HA 0.734 5.076 4.340 0.002 0.000 0.283 98 L C -0.392 176.402 176.870 -0.126 0.000 1.013 98 L CA -0.074 54.747 54.840 -0.032 0.000 0.816 98 L CB 1.052 43.172 42.059 0.101 0.000 1.236 98 L HN 0.771 nan 8.230 nan 0.000 0.419 102 S N 2.295 118.189 115.700 0.324 0.000 4.359 102 S HA 0.464 4.935 4.470 0.002 0.000 0.202 102 S C 0.558 175.329 174.600 0.286 0.000 1.078 102 S CA -0.145 58.239 58.200 0.306 0.000 1.776 102 S CB 0.567 63.859 63.200 0.153 0.000 0.891 102 S HN 0.782 nan 8.310 nan 0.000 0.780 103 K N 0.544 121.033 120.400 0.147 0.000 2.358 103 K HA 0.373 4.694 4.320 0.002 0.000 0.197 103 K C -0.615 176.158 176.600 0.288 0.000 1.025 103 K CA 0.114 56.417 56.287 0.027 0.000 1.104 103 K CB 0.065 32.444 32.500 -0.201 0.000 0.855 103 K HN 0.242 nan 8.250 nan 0.000 0.531 104 L N 1.439 122.853 121.223 0.318 0.000 2.264 104 L HA 0.206 4.547 4.340 0.002 0.000 0.289 104 L C 1.259 178.185 176.870 0.093 0.000 1.044 104 L CA -0.196 54.793 54.840 0.248 0.000 0.807 104 L CB 1.369 43.532 42.059 0.173 0.000 1.192 104 L HN 0.109 nan 8.230 nan 0.000 0.425 105 E N 1.995 122.211 120.200 0.026 0.000 2.230 105 E HA -0.156 4.195 4.350 0.002 0.000 0.192 105 E C 1.804 178.202 176.600 -0.337 0.000 0.987 105 E CA 0.439 56.539 56.400 -0.499 0.000 0.841 105 E CB 0.263 29.745 29.700 -0.362 0.000 0.783 105 E HN 0.772 nan 8.360 nan 0.000 0.481 106 H N -0.472 118.519 119.070 -0.132 0.000 2.319 106 H HA -0.150 4.408 4.556 0.002 0.000 0.299 106 H C 2.005 177.270 175.328 -0.105 0.000 1.092 106 H CA 1.544 57.532 56.048 -0.100 0.000 1.302 106 H CB -0.906 28.826 29.762 -0.050 0.000 1.373 106 H HN 0.253 nan 8.280 nan 0.000 0.497 107 C N 0.931 119.964 119.300 -0.445 0.000 2.466 107 C HA -0.052 4.409 4.460 0.002 0.000 0.278 107 C C 3.068 177.937 174.990 -0.202 0.000 1.288 107 C CA 0.506 59.376 59.018 -0.246 0.000 1.722 107 C CB -1.134 26.436 27.740 -0.283 0.000 2.017 107 C HN 0.510 nan 8.230 nan 0.000 0.488 108 L N 2.210 123.271 121.223 -0.270 0.000 2.012 108 L HA -0.099 4.242 4.340 0.002 0.000 0.210 108 L C 2.559 179.300 176.870 -0.216 0.000 1.073 108 L CA 2.579 57.267 54.840 -0.253 0.000 0.748 108 L CB -1.044 40.818 42.059 -0.329 0.000 0.891 108 L HN 0.277 nan 8.230 nan 0.000 0.431 109 A N -0.910 121.779 122.820 -0.219 0.000 1.933 109 A HA -0.296 4.025 4.320 0.002 0.000 0.218 109 A C 2.089 179.663 177.584 -0.017 0.000 1.175 109 A CA 1.921 53.885 52.037 -0.122 0.000 0.628 109 A CB -1.110 17.825 19.000 -0.108 0.000 0.814 109 A HN 0.648 nan 8.150 nan 0.000 0.444 110 D N -0.392 119.995 120.400 -0.022 0.000 2.097 110 D HA -0.128 4.514 4.640 0.002 0.000 0.195 110 D C 1.851 178.202 176.300 0.086 0.000 0.989 110 D CA 1.334 55.358 54.000 0.039 0.000 0.827 110 D CB -0.145 40.664 40.800 0.014 0.000 0.966 110 D HN 0.430 nan 8.370 nan 0.000 0.456 111 L N -0.020 121.207 121.223 0.007 0.000 2.056 111 L HA -0.115 4.227 4.340 0.002 0.000 0.207 111 L C 2.557 179.461 176.870 0.056 0.000 1.078 111 L CA 0.584 55.429 54.840 0.009 0.000 0.749 111 L CB -0.417 41.594 42.059 -0.079 0.000 0.901 111 L HN 0.213 nan 8.230 nan 0.000 0.433 112 L N -1.285 119.929 121.223 -0.015 0.000 2.079 112 L HA -0.257 4.084 4.340 0.002 0.000 0.210 112 L C 2.570 179.584 176.870 0.240 0.000 1.081 112 L CA 1.336 56.174 54.840 -0.002 0.000 0.752 112 L CB -0.545 41.288 42.059 -0.377 0.000 0.896 112 L HN 0.190 nan 8.230 nan 0.000 0.433 113 F N 0.981 120.984 119.950 0.088 0.000 2.084 113 F HA -0.188 4.341 4.527 0.002 0.000 0.296 113 F C 2.745 178.605 175.800 0.100 0.000 1.111 113 F CA 1.476 59.543 58.000 0.111 0.000 1.224 113 F CB -0.179 38.858 39.000 0.062 0.000 0.991 113 F HN -0.151 nan 8.300 nan 0.000 0.471 114 R N -1.060 119.556 120.500 0.193 0.000 2.105 114 R HA -0.239 4.102 4.340 0.002 0.000 0.239 114 R C 2.079 178.404 176.300 0.041 0.000 1.135 114 R CA 1.849 57.996 56.100 0.079 0.000 0.967 114 R CB -1.083 29.299 30.300 0.137 0.000 0.861 114 R HN 0.566 nan 8.270 nan 0.000 0.442 115 W N 2.612 123.860 121.300 -0.086 0.000 2.378 115 W HA -0.098 4.563 4.660 0.002 0.000 0.313 115 W C 1.074 177.530 176.519 -0.105 0.000 1.197 115 W CA 0.974 58.269 57.345 -0.084 0.000 1.304 115 W CB -0.151 29.267 29.460 -0.070 0.000 1.148 115 W HN -0.171 nan 8.180 nan 0.000 0.494 119 E N -0.007 120.144 120.200 -0.081 0.000 2.086 119 E HA 0.173 4.524 4.350 0.002 0.000 0.190 119 E C 0.392 176.996 176.600 0.005 0.000 0.975 119 E CA 0.199 56.582 56.400 -0.028 0.000 0.813 119 E CB 0.038 29.736 29.700 -0.003 0.000 0.768 119 E HN 0.346 nan 8.360 nan 0.000 0.457 120 L N 2.866 124.111 121.223 0.037 0.000 2.272 120 L HA 0.308 4.649 4.340 0.002 0.000 0.284 120 L C 0.018 176.954 176.870 0.110 0.000 1.045 120 L CA -0.419 54.470 54.840 0.081 0.000 0.842 120 L CB 1.177 43.307 42.059 0.119 0.000 1.224 120 L HN -0.033 nan 8.230 nan 0.000 0.430 124 I N 2.273 122.753 120.570 -0.149 0.000 2.281 124 I HA 0.067 4.238 4.170 0.002 0.000 0.293 124 I C 1.950 177.975 176.117 -0.154 0.000 1.085 124 I CA -0.500 60.635 61.300 -0.276 0.000 1.257 124 I CB 1.152 38.780 38.000 -0.620 0.000 1.430 124 I HN 0.315 nan 8.210 nan 0.000 0.489 125 V N 3.320 123.181 119.914 -0.088 0.000 3.041 125 V HA 0.371 4.493 4.120 0.002 0.000 0.260 125 V C 0.819 176.885 176.094 -0.048 0.000 1.105 125 V CA 0.917 63.190 62.300 -0.045 0.000 1.125 125 V CB -0.774 31.033 31.823 -0.027 0.000 0.730 125 V HN 0.831 nan 8.190 nan 0.000 0.479 126 G N -0.751 108.001 108.800 -0.080 0.000 2.355 126 G HA2 0.528 4.489 3.960 0.002 0.000 0.296 126 G HA3 0.528 4.489 3.960 0.002 0.000 0.296 126 G C -1.649 173.182 174.900 -0.116 0.000 1.507 126 G CA -0.770 44.284 45.100 -0.077 0.000 0.823 126 G HN 0.212 nan 8.290 nan 0.000 0.569 127 I N 0.501 121.001 120.570 -0.117 0.000 2.433 127 I HA 0.586 4.758 4.170 0.002 0.000 0.292 127 I C -0.361 175.535 176.117 -0.368 0.000 1.001 127 I CA -1.138 60.073 61.300 -0.148 0.000 1.119 127 I CB 2.076 40.095 38.000 0.032 0.000 1.289 127 I HN 0.243 nan 8.210 nan 0.000 0.438 128 V N 4.485 124.175 119.914 -0.375 0.000 2.735 128 V HA 0.643 4.765 4.120 0.002 0.000 0.310 128 V C -0.388 175.478 176.094 -0.381 0.000 1.061 128 V CA -0.418 61.609 62.300 -0.456 0.000 0.913 128 V CB 2.105 33.784 31.823 -0.240 0.000 1.005 128 V HN 0.796 nan 8.190 nan 0.000 0.428 129 S N 1.843 117.352 115.700 -0.317 0.000 2.579 129 S HA 0.381 4.853 4.470 0.002 0.000 0.272 129 S C 0.347 175.059 174.600 0.187 0.000 1.141 129 S CA -0.437 57.772 58.200 0.014 0.000 0.843 129 S CB 1.786 65.081 63.200 0.157 0.000 1.122 129 S HN 0.878 nan 8.310 nan 0.000 0.468 130 N N 1.555 120.417 118.700 0.270 0.000 2.412 130 N HA 0.049 4.790 4.740 0.002 0.000 0.184 130 N C -0.037 175.450 175.510 -0.038 0.000 1.101 130 N CA 0.473 53.600 53.050 0.127 0.000 0.881 130 N CB -0.271 38.207 38.487 -0.014 0.000 0.969 130 N HN 0.588 nan 8.380 nan 0.000 0.459 131 H N -0.518 118.686 119.070 0.223 0.000 2.834 131 H HA 0.308 4.865 4.556 0.002 0.000 0.369 131 H C -1.925 173.205 175.328 -0.331 0.000 1.174 131 H CA -1.405 54.603 56.048 -0.068 0.000 1.165 131 H CB 2.753 32.469 29.762 -0.077 0.000 1.820 131 H HN -0.072 nan 8.280 nan 0.000 0.558 132 P HA 0.038 nan 4.420 nan 0.000 0.261 132 P C 0.126 177.228 177.300 -0.331 0.000 1.268 132 P CA 0.284 63.152 63.100 -0.386 0.000 0.833 132 P CB 0.477 31.913 31.700 -0.439 0.000 1.231 133 D N 0.463 120.632 120.400 -0.385 0.000 2.133 133 D HA -0.158 4.484 4.640 0.002 0.000 0.195 133 D C 0.789 176.661 176.300 -0.714 0.000 0.997 133 D CA 1.397 55.012 54.000 -0.642 0.000 0.840 133 D CB -0.767 39.424 40.800 -1.014 0.000 0.947 133 D HN 0.251 nan 8.370 nan 0.000 0.452 134 F N -0.102 119.740 119.950 -0.180 0.000 2.639 134 F HA 0.493 5.021 4.527 0.002 0.000 0.300 134 F C 1.844 177.224 175.800 -0.700 0.000 1.109 134 F CA -0.780 57.071 58.000 -0.248 0.000 1.335 134 F CB -0.661 38.331 39.000 -0.014 0.000 1.014 134 F HN -0.118 nan 8.300 nan 0.000 0.537 135 A N 1.110 123.267 122.820 -1.105 0.000 1.883 135 A HA -0.113 4.208 4.320 0.002 0.000 0.217 135 A C -0.072 177.241 177.584 -0.452 0.000 1.186 135 A CA 1.656 52.945 52.037 -1.248 0.000 0.624 135 A CB -1.707 16.792 19.000 -0.836 0.000 0.822 135 A HN 0.209 nan 8.150 nan 0.000 0.444 136 P HA -0.114 nan 4.420 nan 0.000 0.216 136 P C 1.662 178.951 177.300 -0.018 0.000 1.153 136 P CA 0.738 63.778 63.100 -0.100 0.000 0.848 136 P CB -0.110 31.551 31.700 -0.065 0.000 0.787 137 L N 0.021 121.264 121.223 0.032 0.000 2.012 137 L HA -0.174 4.167 4.340 0.002 0.000 0.210 137 L C 2.253 179.234 176.870 0.184 0.000 1.073 137 L CA 2.243 57.162 54.840 0.132 0.000 0.748 137 L CB -1.578 40.563 42.059 0.138 0.000 0.891 137 L HN -0.103 nan 8.230 nan 0.000 0.431 138 A N -0.560 122.311 122.820 0.084 0.000 1.883 138 A HA -0.159 4.162 4.320 0.002 0.000 0.217 138 A C 2.459 180.121 177.584 0.130 0.000 1.186 138 A CA 2.095 54.205 52.037 0.122 0.000 0.624 138 A CB -1.297 17.804 19.000 0.168 0.000 0.822 138 A HN 0.598 nan 8.150 nan 0.000 0.444 139 A N -0.825 122.029 122.820 0.058 0.000 1.940 139 A HA -0.230 4.091 4.320 0.002 0.000 0.219 139 A C 2.073 179.691 177.584 0.057 0.000 1.176 139 A CA 1.701 53.768 52.037 0.050 0.000 0.631 139 A CB -0.582 18.421 19.000 0.005 0.000 0.814 139 A HN 0.677 nan 8.150 nan 0.000 0.446 140 Q N -1.536 118.297 119.800 0.055 0.000 2.291 140 Q HA -0.172 4.169 4.340 0.002 0.000 0.206 140 Q C 1.020 176.947 176.000 -0.122 0.000 0.976 140 Q CA 1.485 57.267 55.803 -0.034 0.000 0.875 140 Q CB -0.127 28.573 28.738 -0.063 0.000 0.927 140 Q HN 0.910 nan 8.270 nan 0.000 0.450 141 H N -1.727 117.404 119.070 0.101 0.000 2.586 141 H HA 0.239 4.796 4.556 0.002 0.000 0.273 141 H C 0.774 176.218 175.328 0.192 0.000 0.997 141 H CA 0.441 56.601 56.048 0.187 0.000 1.177 141 H CB 0.907 30.807 29.762 0.230 0.000 1.471 141 H HN 0.329 nan 8.280 nan 0.000 0.538 142 G N 0.967 109.884 108.800 0.193 0.000 2.221 142 G HA2 -0.281 3.680 3.960 0.002 0.000 0.265 142 G HA3 -0.281 3.680 3.960 0.002 0.000 0.265 142 G C -0.218 174.766 174.900 0.141 0.000 1.041 142 G CA 0.154 45.342 45.100 0.148 0.000 0.807 142 G HN 0.293 nan 8.290 nan 0.000 0.502 143 L N -0.124 121.173 121.223 0.124 0.000 2.325 143 L HA 0.511 4.852 4.340 0.002 0.000 0.278 143 L C -1.945 174.972 176.870 0.079 0.000 1.023 143 L CA -2.511 52.365 54.840 0.061 0.000 0.811 143 L CB 1.761 43.800 42.059 -0.034 0.000 1.249 143 L HN -0.151 nan 8.230 nan 0.000 0.431 144 P HA 0.074 nan 4.420 nan 0.000 0.268 144 P C -1.245 176.121 177.300 0.109 0.000 1.204 144 P CA 0.231 63.372 63.100 0.069 0.000 0.768 144 P CB 0.282 31.997 31.700 0.025 0.000 0.842 145 F N 3.746 123.676 119.950 -0.033 0.000 2.529 145 F HA 0.529 5.057 4.527 0.002 0.000 0.320 145 F C -0.346 175.402 175.800 -0.086 0.000 1.118 145 F CA -0.757 57.215 58.000 -0.046 0.000 0.915 145 F CB 1.571 40.559 39.000 -0.021 0.000 1.161 145 F HN 0.065 nan 8.300 nan 0.000 0.445 146 R N 4.606 124.640 120.500 -0.776 0.000 2.476 146 R HA 0.189 4.530 4.340 0.002 0.000 0.305 146 R C -1.286 174.498 176.300 -0.861 0.000 0.965 146 R CA -0.655 55.027 56.100 -0.696 0.000 0.867 146 R CB 1.373 31.239 30.300 -0.723 0.000 1.176 146 R HN 0.839 nan 8.270 nan 0.000 0.447 147 H N 3.716 122.440 119.070 -0.577 0.000 2.594 147 H HA 0.302 4.860 4.556 0.002 0.000 0.304 147 H C -0.977 174.140 175.328 -0.351 0.000 1.068 147 H CA -0.409 55.457 56.048 -0.303 0.000 1.308 147 H CB 0.461 30.250 29.762 0.046 0.000 1.409 147 H HN 0.282 nan 8.280 nan 0.000 0.460 148 F N 7.638 127.525 119.950 -0.105 0.000 2.363 148 F HA 0.261 4.790 4.527 0.002 0.000 0.366 148 F C -2.103 173.579 175.800 -0.196 0.000 1.083 148 F CA -2.765 55.141 58.000 -0.158 0.000 1.176 148 F CB 0.881 39.890 39.000 0.016 0.000 1.432 148 F HN 0.496 nan 8.300 nan 0.000 0.482 149 P HA 0.210 nan 4.420 nan 0.000 0.271 149 P C -0.226 177.068 177.300 -0.010 0.000 1.233 149 P CA 0.066 63.083 63.100 -0.139 0.000 0.789 149 P CB 1.635 33.228 31.700 -0.178 0.000 0.951 150 I N 0.357 120.924 120.570 -0.005 0.000 2.569 150 I HA 0.429 4.601 4.170 0.002 0.000 0.296 150 I C 0.688 176.812 176.117 0.012 0.000 1.028 150 I CA -0.483 60.827 61.300 0.018 0.000 1.082 150 I CB 2.259 40.278 38.000 0.030 0.000 1.264 150 I HN 0.374 nan 8.210 nan 0.000 0.429 151 T N 0.886 115.449 114.554 0.015 0.000 2.887 151 T HA 0.595 4.946 4.350 0.002 0.000 0.292 151 T C 0.817 175.526 174.700 0.015 0.000 1.087 151 T CA -0.230 61.880 62.100 0.016 0.000 1.009 151 T CB 1.821 70.697 68.868 0.014 0.000 1.203 151 T HN 0.577 nan 8.240 nan 0.000 0.518 152 A N 0.728 123.557 122.820 0.015 0.000 1.917 152 A HA -0.086 4.236 4.320 0.002 0.000 0.219 152 A C 1.574 179.163 177.584 0.009 0.000 1.182 152 A CA 1.992 54.037 52.037 0.013 0.000 0.633 152 A CB -1.064 17.943 19.000 0.012 0.000 0.819 152 A HN 0.861 nan 8.150 nan 0.000 0.448 153 D N -1.045 119.359 120.400 0.006 0.000 2.328 153 D HA 0.058 4.699 4.640 0.002 0.000 0.226 153 D C 1.036 177.335 176.300 -0.003 0.000 1.066 153 D CA 1.260 55.261 54.000 0.001 0.000 0.861 153 D CB -0.015 40.786 40.800 0.001 0.000 0.912 153 D HN 0.613 nan 8.370 nan 0.000 0.521 154 T N -3.998 110.555 114.554 -0.001 0.000 3.337 154 T HA 0.111 4.462 4.350 0.002 0.000 0.299 154 T C 1.504 176.202 174.700 -0.004 0.000 0.998 154 T CA -0.491 61.604 62.100 -0.008 0.000 0.948 154 T CB 0.426 69.290 68.868 -0.007 0.000 1.170 154 T HN -0.245 nan 8.240 nan 0.000 0.508 155 K N 1.440 121.844 120.400 0.006 0.000 2.057 155 K HA 0.199 4.521 4.320 0.002 0.000 0.207 155 K C 2.770 179.371 176.600 0.001 0.000 1.049 155 K CA 1.347 57.646 56.287 0.021 0.000 0.931 155 K CB -1.062 31.454 32.500 0.027 0.000 0.714 155 K HN 0.708 nan 8.250 nan 0.000 0.440 156 A N 0.911 123.717 122.820 -0.023 0.000 1.930 156 A HA -0.195 4.126 4.320 0.002 0.000 0.217 156 A C 2.259 179.787 177.584 -0.093 0.000 1.175 156 A CA 1.675 53.679 52.037 -0.054 0.000 0.627 156 A CB -0.490 18.481 19.000 -0.048 0.000 0.815 156 A HN 0.478 nan 8.150 nan 0.000 0.443 157 Q N -0.728 119.024 119.800 -0.080 0.000 2.123 157 Q HA -0.132 4.209 4.340 0.002 0.000 0.199 157 Q C 2.256 178.164 176.000 -0.155 0.000 0.966 157 Q CA 1.457 57.194 55.803 -0.110 0.000 0.845 157 Q CB -0.261 28.430 28.738 -0.078 0.000 0.907 157 Q HN 0.728 nan 8.270 nan 0.000 0.439 158 Q N 1.080 120.819 119.800 -0.101 0.000 2.084 158 Q HA -0.224 4.117 4.340 0.002 0.000 0.202 158 Q C 1.650 177.556 176.000 -0.156 0.000 0.978 158 Q CA 1.470 57.221 55.803 -0.086 0.000 0.844 158 Q CB 0.062 28.834 28.738 0.057 0.000 0.898 158 Q HN 0.515 nan 8.270 nan 0.000 0.426 159 E N -0.115 119.980 120.200 -0.175 0.000 2.085 159 E HA -0.199 4.153 4.350 0.002 0.000 0.194 159 E C 1.883 177.998 176.600 -0.808 0.000 0.994 159 E CA 1.079 57.158 56.400 -0.536 0.000 0.801 159 E CB -0.095 29.407 29.700 -0.329 0.000 0.743 159 E HN 0.456 nan 8.360 nan 0.000 0.453 160 A N 1.018 123.556 122.820 -0.471 0.000 1.933 160 A HA -0.268 4.053 4.320 0.002 0.000 0.218 160 A C 2.014 179.340 177.584 -0.430 0.000 1.175 160 A CA 1.444 53.241 52.037 -0.401 0.000 0.628 160 A CB -0.428 18.419 19.000 -0.254 0.000 0.814 160 A HN 0.217 nan 8.150 nan 0.000 0.444 161 Q N -0.830 118.666 119.800 -0.506 0.000 2.030 161 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 161 Q C 2.141 177.766 176.000 -0.626 0.000 0.986 161 Q CA 1.854 57.226 55.803 -0.717 0.000 0.843 161 Q CB -0.368 27.616 28.738 -1.258 0.000 0.904 161 Q HN 1.062 nan 8.270 nan 0.000 0.420 162 W N 0.084 121.072 121.300 -0.520 0.000 2.518 162 W HA 0.020 4.681 4.660 0.002 0.000 0.273 162 W C 1.145 177.636 176.519 -0.047 0.000 1.247 162 W CA 0.213 57.470 57.345 -0.147 0.000 1.288 162 W CB -0.461 28.983 29.460 -0.026 0.000 1.107 162 W HN 0.086 nan 8.180 nan 0.000 0.586 163 L N 1.333 122.265 121.223 -0.485 0.000 2.093 163 L HA -0.205 4.136 4.340 0.002 0.000 0.208 163 L C 2.434 179.290 176.870 -0.023 0.000 1.085 163 L CA 2.164 56.811 54.840 -0.321 0.000 0.755 163 L CB -0.898 40.832 42.059 -0.548 0.000 0.904 163 L HN -0.043 nan 8.230 nan 0.000 0.435 164 D N -0.386 119.957 120.400 -0.094 0.000 2.117 164 D HA -0.167 4.474 4.640 0.002 0.000 0.197 164 D C 2.118 178.445 176.300 0.044 0.000 0.987 164 D CA 1.084 55.064 54.000 -0.034 0.000 0.829 164 D CB 0.172 40.927 40.800 -0.075 0.000 0.961 164 D HN 0.009 nan 8.370 nan 0.000 0.460 165 V N 0.268 120.249 119.914 0.112 0.000 2.332 165 V HA -0.204 3.918 4.120 0.002 0.000 0.248 165 V C 2.163 178.352 176.094 0.159 0.000 1.055 165 V CA 1.758 64.159 62.300 0.167 0.000 1.038 165 V CB -0.860 31.131 31.823 0.281 0.000 0.651 165 V HN 0.294 nan 8.190 nan 0.000 0.450 166 F N 1.399 121.403 119.950 0.091 0.000 2.095 166 F HA -0.179 4.350 4.527 0.002 0.000 0.298 166 F C 2.474 178.292 175.800 0.029 0.000 1.104 166 F CA 2.041 60.085 58.000 0.073 0.000 1.232 166 F CB -0.291 38.780 39.000 0.118 0.000 0.987 166 F HN 0.137 nan 8.300 nan 0.000 0.475 167 E N 0.008 120.132 120.200 -0.127 0.000 2.047 167 E HA -0.184 4.167 4.350 0.002 0.000 0.191 167 E C 2.372 178.863 176.600 -0.182 0.000 0.987 167 E CA 2.150 58.413 56.400 -0.227 0.000 0.799 167 E CB -1.223 28.440 29.700 -0.063 0.000 0.752 167 E HN 0.588 nan 8.360 nan 0.000 0.449 168 T N -0.472 114.029 114.554 -0.089 0.000 2.915 168 T HA -0.092 4.260 4.350 0.002 0.000 0.269 168 T C 2.060 176.719 174.700 -0.069 0.000 1.071 168 T CA 1.507 63.571 62.100 -0.060 0.000 1.132 168 T CB -0.296 68.561 68.868 -0.018 0.000 0.878 168 T HN 0.127 nan 8.240 nan 0.000 0.479 169 S N 0.775 116.424 115.700 -0.086 0.000 2.489 169 S HA 0.324 4.795 4.470 0.002 0.000 0.228 169 S C 2.109 176.647 174.600 -0.104 0.000 0.995 169 S CA 0.611 58.769 58.200 -0.071 0.000 0.934 169 S CB -0.938 62.236 63.200 -0.044 0.000 0.771 169 S HN 1.319 nan 8.310 nan 0.000 0.522 170 G N 1.016 109.710 108.800 -0.175 0.000 2.159 170 G HA2 -0.140 3.822 3.960 0.002 0.000 0.256 170 G HA3 -0.140 3.822 3.960 0.002 0.000 0.256 170 G C 0.299 175.093 174.900 -0.178 0.000 0.977 170 G CA 0.082 45.085 45.100 -0.162 0.000 0.652 170 G HN 1.348 nan 8.290 nan 0.000 0.531 171 A N 0.405 123.086 122.820 -0.233 0.000 2.531 171 A HA 0.532 4.854 4.320 0.002 0.000 0.236 171 A C 1.220 178.732 177.584 -0.119 0.000 1.062 171 A CA 1.228 53.191 52.037 -0.124 0.000 0.760 171 A CB 0.171 19.174 19.000 0.004 0.000 0.995 171 A HN 1.145 nan 8.150 nan 0.000 0.501 172 E N 0.886 121.132 120.200 0.075 0.000 2.489 172 E HA 0.351 4.702 4.350 0.002 0.000 0.204 172 E C -0.265 176.500 176.600 0.276 0.000 1.006 172 E CA -0.243 56.268 56.400 0.185 0.000 0.936 172 E CB 0.201 30.014 29.700 0.189 0.000 1.002 172 E HN 0.403 nan 8.360 nan 0.000 0.488 173 L N 1.112 122.452 121.223 0.195 0.000 2.455 173 L HA 0.419 4.760 4.340 0.002 0.000 0.264 173 L C -1.609 175.260 176.870 -0.003 0.000 0.968 173 L CA -1.021 53.792 54.840 -0.046 0.000 0.827 173 L CB 2.487 44.301 42.059 -0.409 0.000 1.317 173 L HN -0.107 nan 8.230 nan 0.000 0.407 174 V N 5.909 125.748 119.914 -0.124 0.000 2.370 174 V HA 0.500 4.622 4.120 0.002 0.000 0.283 174 V C -0.015 175.942 176.094 -0.229 0.000 1.023 174 V CA -0.349 61.846 62.300 -0.175 0.000 0.857 174 V CB 1.443 33.099 31.823 -0.278 0.000 0.985 174 V HN 0.585 nan 8.190 nan 0.000 0.443 175 I N 5.803 126.238 120.570 -0.226 0.000 2.330 175 I HA 0.353 4.524 4.170 0.002 0.000 0.289 175 I C -0.255 175.724 176.117 -0.230 0.000 1.001 175 I CA -0.347 60.815 61.300 -0.230 0.000 1.193 175 I CB 1.368 39.242 38.000 -0.210 0.000 1.345 175 I HN 0.393 nan 8.210 nan 0.000 0.461 176 L N 6.965 128.062 121.223 -0.210 0.000 2.358 176 L HA 0.374 4.715 4.340 0.002 0.000 0.274 176 L C 0.817 177.612 176.870 -0.125 0.000 1.136 176 L CA -0.349 54.393 54.840 -0.163 0.000 0.970 176 L CB 0.514 42.506 42.059 -0.111 0.000 1.314 176 L HN 0.693 nan 8.230 nan 0.000 0.427 177 A N 4.564 127.307 122.820 -0.129 0.000 3.037 177 A HA 0.266 4.587 4.320 0.002 0.000 0.272 177 A C 0.678 178.194 177.584 -0.115 0.000 1.723 177 A CA -0.391 51.561 52.037 -0.141 0.000 1.413 177 A CB -0.468 18.431 19.000 -0.168 0.000 1.112 177 A HN 0.692 nan 8.150 nan 0.000 0.606 178 R N -1.000 119.451 120.500 -0.080 0.000 3.336 178 R HA -0.212 4.130 4.340 0.002 0.000 0.260 178 R C -0.382 175.940 176.300 0.038 0.000 1.032 178 R CA 0.725 56.805 56.100 -0.034 0.000 0.693 178 R CB -2.816 27.426 30.300 -0.096 0.000 1.134 178 R HN 0.767 nan 8.270 nan 0.000 0.433 182 V N 2.843 122.766 119.914 0.014 0.000 2.585 182 V HA 0.049 4.171 4.120 0.002 0.000 0.296 182 V C 0.451 176.624 176.094 0.131 0.000 1.035 182 V CA -0.168 62.172 62.300 0.067 0.000 1.084 182 V CB 0.233 32.083 31.823 0.046 0.000 0.953 182 V HN 0.523 nan 8.190 nan 0.000 0.483 183 L N 5.462 126.784 121.223 0.165 0.000 2.380 183 L HA 0.236 4.577 4.340 0.002 0.000 0.273 183 L C 0.917 177.857 176.870 0.117 0.000 1.138 183 L CA 0.792 55.751 54.840 0.197 0.000 0.832 183 L CB 1.199 43.387 42.059 0.214 0.000 1.124 183 L HN 0.911 nan 8.230 nan 0.000 0.454 184 S N 3.780 119.535 115.700 0.091 0.000 2.576 184 S HA 0.197 4.668 4.470 0.002 0.000 0.272 184 S C -1.771 172.849 174.600 0.034 0.000 1.352 184 S CA -0.828 57.399 58.200 0.044 0.000 1.021 184 S CB 0.272 63.479 63.200 0.013 0.000 0.887 184 S HN 0.531 nan 8.310 nan 0.000 0.542 185 P HA -0.178 nan 4.420 nan 0.000 0.216 185 P C 1.696 178.999 177.300 0.004 0.000 1.150 185 P CA 1.518 64.629 63.100 0.018 0.000 0.843 185 P CB -0.069 31.638 31.700 0.012 0.000 0.787 186 E N 0.001 120.193 120.200 -0.012 0.000 2.072 186 E HA -0.146 4.205 4.350 0.002 0.000 0.191 186 E C 1.975 178.545 176.600 -0.049 0.000 0.985 186 E CA 1.629 58.010 56.400 -0.032 0.000 0.801 186 E CB -1.326 28.346 29.700 -0.047 0.000 0.750 186 E HN 0.134 nan 8.360 nan 0.000 0.452 187 A N 1.664 124.449 122.820 -0.057 0.000 1.902 187 A HA -0.117 4.205 4.320 0.002 0.000 0.217 187 A C 2.503 180.076 177.584 -0.019 0.000 1.181 187 A CA 1.828 53.816 52.037 -0.082 0.000 0.623 187 A CB -0.620 18.341 19.000 -0.064 0.000 0.818 187 A HN 0.290 nan 8.150 nan 0.000 0.443 188 S N 0.004 115.718 115.700 0.022 0.000 2.368 188 S HA -0.037 4.434 4.470 0.002 0.000 0.225 188 S C 2.298 176.912 174.600 0.023 0.000 1.030 188 S CA 1.180 59.406 58.200 0.042 0.000 0.999 188 S CB -0.466 62.770 63.200 0.060 0.000 0.844 188 S HN 0.795 nan 8.310 nan 0.000 0.459 189 A N 1.726 124.552 122.820 0.010 0.000 1.898 189 A HA -0.090 4.232 4.320 0.002 0.000 0.216 189 A C 2.080 179.664 177.584 -0.001 0.000 1.181 189 A CA 1.621 53.663 52.037 0.007 0.000 0.620 189 A CB -0.524 18.477 19.000 0.003 0.000 0.819 189 A HN 0.429 nan 8.150 nan 0.000 0.442 190 R N -0.489 120.000 120.500 -0.019 0.000 2.096 190 R HA 0.033 4.375 4.340 0.002 0.000 0.235 190 R C 1.333 177.620 176.300 -0.021 0.000 1.127 190 R CA 1.288 57.376 56.100 -0.021 0.000 0.968 190 R CB -0.261 30.007 30.300 -0.054 0.000 0.861 190 R HN 0.502 nan 8.270 nan 0.000 0.440 191 L N 0.866 122.058 121.223 -0.051 0.000 2.592 191 L HA 0.298 4.639 4.340 0.002 0.000 0.227 191 L C 0.413 177.274 176.870 -0.015 0.000 1.127 191 L CA -0.432 54.359 54.840 -0.081 0.000 0.884 191 L CB 0.108 42.094 42.059 -0.121 0.000 1.065 191 L HN 0.132 nan 8.230 nan 0.000 0.457 192 A N 1.173 123.996 122.820 0.005 0.000 2.583 192 A HA -0.080 4.242 4.320 0.002 0.000 0.249 192 A C 0.948 178.519 177.584 -0.021 0.000 1.035 192 A CA 0.362 52.407 52.037 0.012 0.000 0.777 192 A CB -0.286 18.720 19.000 0.010 0.000 0.942 192 A HN 0.669 nan 8.150 nan 0.000 0.516 193 N N 0.864 119.533 118.700 -0.052 0.000 2.778 193 N HA -0.184 4.557 4.740 0.002 0.000 0.249 193 N C 0.362 175.803 175.510 -0.114 0.000 1.069 193 N CA 1.860 54.724 53.050 -0.309 0.000 0.831 193 N CB -0.652 37.605 38.487 -0.383 0.000 1.142 193 N HN 0.872 nan 8.380 nan 0.000 0.573 194 R N -0.540 119.992 120.500 0.054 0.000 2.629 194 R HA 0.545 4.887 4.340 0.002 0.000 0.386 194 R C -0.108 176.183 176.300 -0.015 0.000 1.071 194 R CA 0.346 56.504 56.100 0.096 0.000 1.104 194 R CB 1.128 31.505 30.300 0.129 0.000 1.370 194 R HN 0.201 nan 8.270 nan 0.000 0.574 195 A N 1.026 123.870 122.820 0.041 0.000 2.488 195 A HA 0.625 4.947 4.320 0.002 0.000 0.298 195 A C -1.044 176.518 177.584 -0.037 0.000 1.044 195 A CA -0.593 51.400 52.037 -0.073 0.000 0.693 195 A CB 1.344 20.287 19.000 -0.094 0.000 1.272 195 A HN 0.155 nan 8.150 nan 0.000 0.402 196 I N 2.028 122.480 120.570 -0.197 0.000 2.406 196 I HA 0.351 4.523 4.170 0.002 0.000 0.290 196 I C -0.264 175.669 176.117 -0.306 0.000 0.999 196 I CA -0.653 60.468 61.300 -0.299 0.000 1.124 196 I CB 2.147 39.923 38.000 -0.374 0.000 1.289 196 I HN 0.740 nan 8.210 nan 0.000 0.441 197 N N 5.236 123.672 118.700 -0.440 0.000 2.404 197 N HA 0.695 5.436 4.740 0.002 0.000 0.297 197 N C -1.504 173.782 175.510 -0.375 0.000 1.163 197 N CA -0.474 52.337 53.050 -0.398 0.000 0.864 197 N CB 1.902 40.121 38.487 -0.447 0.000 1.247 197 N HN 0.503 nan 8.380 nan 0.000 0.510 198 I N 1.371 121.833 120.570 -0.180 0.000 2.582 198 I HA 0.485 4.656 4.170 0.002 0.000 0.292 198 I C -1.377 174.734 176.117 -0.010 0.000 1.066 198 I CA -0.273 60.947 61.300 -0.135 0.000 1.053 198 I CB 1.310 39.241 38.000 -0.115 0.000 1.241 198 I HN 0.896 nan 8.210 nan 0.000 0.421 199 H N 4.401 123.460 119.070 -0.019 0.000 3.008 199 H HA 0.564 5.121 4.556 0.002 0.000 0.354 199 H C -1.179 174.106 175.328 -0.071 0.000 1.252 199 H CA -0.899 55.096 56.048 -0.089 0.000 1.117 199 H CB 0.817 30.531 29.762 -0.081 0.000 1.857 199 H HN 0.628 nan 8.280 nan 0.000 0.547 200 H N 0.494 119.671 119.070 0.178 0.000 2.671 200 H HA 0.670 5.227 4.556 0.002 0.000 0.372 200 H C -0.843 174.416 175.328 -0.116 0.000 1.227 200 H CA -0.489 55.519 56.048 -0.067 0.000 1.426 200 H CB 0.732 30.412 29.762 -0.137 0.000 1.480 200 H HN 0.530 nan 8.280 nan 0.000 0.611 201 S N 0.844 116.365 115.700 -0.298 0.000 2.536 201 S HA 0.495 4.967 4.470 0.002 0.000 0.271 201 S C -1.367 172.863 174.600 -0.617 0.000 1.134 201 S CA -0.737 57.302 58.200 -0.269 0.000 0.897 201 S CB 1.203 64.345 63.200 -0.097 0.000 1.094 201 S HN 0.518 nan 8.310 nan 0.000 0.473 202 F N 1.365 121.335 119.950 0.033 0.000 2.613 202 F HA 0.715 5.244 4.527 0.002 0.000 0.314 202 F C -0.789 174.952 175.800 -0.099 0.000 1.075 202 F CA -1.096 56.900 58.000 -0.006 0.000 0.945 202 F CB 1.347 40.372 39.000 0.042 0.000 1.310 202 F HN 0.378 nan 8.300 nan 0.000 0.467 203 L N 5.209 126.499 121.223 0.112 0.000 2.345 203 L HA 0.670 5.011 4.340 0.002 0.000 0.274 203 L C -2.602 174.246 176.870 -0.037 0.000 0.999 203 L CA -2.148 52.689 54.840 -0.005 0.000 0.849 203 L CB 0.588 42.656 42.059 0.014 0.000 1.220 203 L HN 0.288 nan 8.230 nan 0.000 0.422 204 P HA 0.326 nan 4.420 nan 0.000 0.277 204 P C -0.064 176.867 177.300 -0.616 0.000 1.271 204 P CA -0.355 62.548 63.100 -0.328 0.000 0.795 204 P CB 0.638 32.147 31.700 -0.317 0.000 1.101 205 G N -0.268 108.282 108.800 -0.417 0.000 2.442 205 G HA2 0.416 4.378 3.960 0.002 0.000 0.249 205 G HA3 0.416 4.378 3.960 0.002 0.000 0.249 205 G C -1.111 173.442 174.900 -0.579 0.000 1.263 205 G CA -0.270 44.642 45.100 -0.313 0.000 0.846 205 G HN 0.253 nan 8.290 nan 0.000 0.555 206 F N 0.763 120.712 119.950 -0.003 0.000 2.477 206 F HA 0.441 4.969 4.527 0.002 0.000 0.335 206 F C 0.590 176.356 175.800 -0.057 0.000 1.130 206 F CA -0.789 57.130 58.000 -0.135 0.000 0.948 206 F CB 2.276 41.029 39.000 -0.411 0.000 1.154 206 F HN 0.223 nan 8.300 nan 0.000 0.439 207 K N 1.683 122.153 120.400 0.116 0.000 2.156 207 K HA 0.823 5.144 4.320 0.002 0.000 0.250 207 K C 0.372 177.010 176.600 0.063 0.000 0.955 207 K CA -0.603 55.732 56.287 0.080 0.000 0.855 207 K CB 1.894 34.421 32.500 0.046 0.000 1.101 207 K HN 0.841 nan 8.250 nan 0.000 0.434 208 G N 0.627 109.460 108.800 0.054 0.000 2.587 208 G HA2 -0.113 3.849 3.960 0.002 0.000 0.212 208 G HA3 -0.113 3.849 3.960 0.002 0.000 0.212 208 G C -0.636 174.282 174.900 0.029 0.000 1.327 208 G CA -0.556 44.566 45.100 0.036 0.000 0.898 208 G HN 0.798 nan 8.290 nan 0.000 0.551 209 A N -0.033 122.794 122.820 0.011 0.000 2.540 209 A HA 0.547 4.868 4.320 0.002 0.000 0.239 209 A C 1.149 178.722 177.584 -0.019 0.000 1.061 209 A CA 1.543 53.580 52.037 0.000 0.000 0.758 209 A CB -0.413 18.576 19.000 -0.019 0.000 0.991 209 A HN 1.819 nan 8.150 nan 0.000 0.502 210 K N 1.362 121.764 120.400 0.004 0.000 3.689 210 K HA -0.142 4.180 4.320 0.002 0.000 0.276 210 K C -2.026 174.555 176.600 -0.030 0.000 0.932 210 K CA 0.593 56.896 56.287 0.028 0.000 0.758 210 K CB -1.004 31.448 32.500 -0.079 0.000 1.500 210 K HN 0.680 nan 8.250 nan 0.000 0.448 211 P HA -0.190 nan 4.420 nan 0.000 0.220 211 P C 0.804 177.694 177.300 -0.683 0.000 1.148 211 P CA 1.312 64.155 63.100 -0.429 0.000 0.803 211 P CB 0.035 31.471 31.700 -0.439 0.000 0.782 212 Y N -0.767 119.398 120.300 -0.224 0.000 2.395 212 Y HA -0.097 4.454 4.550 0.002 0.000 0.293 212 Y C 2.681 178.446 175.900 -0.225 0.000 1.123 212 Y CA 1.205 59.189 58.100 -0.194 0.000 1.227 212 Y CB -1.256 37.185 38.460 -0.032 0.000 1.012 212 Y HN 0.095 nan 8.280 nan 0.000 0.552 213 H N -0.622 118.409 119.070 -0.065 0.000 2.357 213 H HA -0.126 4.432 4.556 0.002 0.000 0.301 213 H C 2.023 177.229 175.328 -0.202 0.000 1.082 213 H CA 1.772 57.770 56.048 -0.084 0.000 1.342 213 H CB -0.115 29.605 29.762 -0.070 0.000 1.389 213 H HN 0.351 nan 8.280 nan 0.000 0.511 214 Q N -0.147 119.476 119.800 -0.295 0.000 2.084 214 Q HA -0.131 4.211 4.340 0.002 0.000 0.202 214 Q C 2.560 177.934 176.000 -1.043 0.000 0.978 214 Q CA 1.177 56.601 55.803 -0.631 0.000 0.844 214 Q CB -0.117 28.132 28.738 -0.815 0.000 0.898 214 Q HN 0.514 nan 8.270 nan 0.000 0.426 215 A N 0.935 123.059 122.820 -1.160 0.000 1.902 215 A HA -0.237 4.084 4.320 0.002 0.000 0.217 215 A C 1.967 179.389 177.584 -0.271 0.000 1.181 215 A CA 1.576 53.134 52.037 -0.798 0.000 0.623 215 A CB -0.867 17.858 19.000 -0.459 0.000 0.818 215 A HN 0.471 nan 8.150 nan 0.000 0.443 216 H N 0.154 119.082 119.070 -0.237 0.000 2.321 216 H HA -0.085 4.473 4.556 0.002 0.000 0.300 216 H C 2.262 177.529 175.328 -0.102 0.000 1.087 216 H CA 1.802 57.779 56.048 -0.117 0.000 1.319 216 H CB -0.228 29.461 29.762 -0.122 0.000 1.379 216 H HN 0.394 nan 8.280 nan 0.000 0.501 217 A N 1.075 123.822 122.820 -0.121 0.000 1.902 217 A HA -0.188 4.133 4.320 0.002 0.000 0.217 217 A C 2.486 179.986 177.584 -0.140 0.000 1.181 217 A CA 1.790 53.760 52.037 -0.111 0.000 0.623 217 A CB -0.525 18.444 19.000 -0.053 0.000 0.818 217 A HN 0.379 nan 8.150 nan 0.000 0.443 218 R N -0.551 119.866 120.500 -0.139 0.000 2.307 218 R HA 0.143 4.484 4.340 0.002 0.000 0.199 218 R C 1.091 177.378 176.300 -0.022 0.000 1.000 218 R CA 0.870 56.955 56.100 -0.025 0.000 1.023 218 R CB -0.764 29.605 30.300 0.116 0.000 0.908 218 R HN 0.801 nan 8.270 nan 0.000 0.473 219 G N 0.951 109.691 108.800 -0.099 0.000 2.338 219 G HA2 -0.263 3.699 3.960 0.002 0.000 0.296 219 G HA3 -0.263 3.699 3.960 0.002 0.000 0.296 219 G C 0.170 175.072 174.900 0.003 0.000 1.040 219 G CA 0.339 45.391 45.100 -0.080 0.000 1.004 219 G HN 0.496 nan 8.290 nan 0.000 0.509 220 V N -3.016 116.927 119.914 0.047 0.000 3.139 220 V HA 0.564 4.686 4.120 0.002 0.000 0.307 220 V C 1.058 177.179 176.094 0.045 0.000 1.095 220 V CA 0.251 62.609 62.300 0.097 0.000 1.160 220 V CB 1.207 33.154 31.823 0.207 0.000 1.003 220 V HN 0.176 nan 8.190 nan 0.000 0.489 221 K N 2.891 123.312 120.400 0.035 0.000 2.387 221 K HA 0.520 4.841 4.320 0.002 0.000 0.203 221 K C -0.495 176.090 176.600 -0.026 0.000 1.030 221 K CA 0.178 56.459 56.287 -0.009 0.000 1.099 221 K CB 0.281 32.782 32.500 0.002 0.000 0.863 221 K HN 0.725 nan 8.250 nan 0.000 0.529 222 L N 1.043 122.276 121.223 0.016 0.000 2.445 222 L HA 0.518 4.859 4.340 0.002 0.000 0.262 222 L C -1.027 175.885 176.870 0.069 0.000 0.974 222 L CA -0.901 53.947 54.840 0.012 0.000 0.822 222 L CB 2.187 44.257 42.059 0.017 0.000 1.339 222 L HN -0.220 nan 8.230 nan 0.000 0.409 223 I N 1.102 121.694 120.570 0.036 0.000 2.582 223 I HA 0.720 4.891 4.170 0.002 0.000 0.292 223 I C 0.230 176.322 176.117 -0.041 0.000 1.066 223 I CA -0.163 61.172 61.300 0.058 0.000 1.053 223 I CB 1.806 39.879 38.000 0.122 0.000 1.241 223 I HN 0.723 nan 8.210 nan 0.000 0.421 224 G N 3.410 112.118 108.800 -0.152 0.000 3.022 224 G HA2 0.915 4.877 3.960 0.002 0.000 0.284 224 G HA3 0.915 4.877 3.960 0.002 0.000 0.284 224 G C -1.750 173.058 174.900 -0.153 0.000 1.375 224 G CA -0.553 44.470 45.100 -0.128 0.000 0.902 224 G HN 0.809 nan 8.290 nan 0.000 0.538 225 A N -1.302 121.448 122.820 -0.116 0.000 2.606 225 A HA 0.850 5.172 4.320 0.002 0.000 0.293 225 A C -0.830 176.653 177.584 -0.170 0.000 1.082 225 A CA -0.476 51.483 52.037 -0.130 0.000 0.685 225 A CB 1.644 20.597 19.000 -0.077 0.000 1.284 225 A HN 0.928 nan 8.150 nan 0.000 0.408 226 T N 1.062 115.437 114.554 -0.299 0.000 2.881 226 T HA 0.690 5.042 4.350 0.002 0.000 0.290 226 T C -0.301 174.226 174.700 -0.289 0.000 1.000 226 T CA 0.190 62.119 62.100 -0.284 0.000 0.978 226 T CB 1.570 70.255 68.868 -0.305 0.000 0.997 226 T HN 1.491 nan 8.240 nan 0.000 0.443 227 A N 3.350 126.068 122.820 -0.170 0.000 2.304 227 A HA 0.831 5.152 4.320 0.002 0.000 0.323 227 A C -0.535 176.981 177.584 -0.114 0.000 1.195 227 A CA -0.607 51.319 52.037 -0.185 0.000 0.826 227 A CB 0.161 19.044 19.000 -0.194 0.000 1.184 227 A HN 1.095 nan 8.150 nan 0.000 0.496 228 H N -0.771 118.195 119.070 -0.175 0.000 3.016 228 H HA 0.716 5.274 4.556 0.002 0.000 0.362 228 H C -1.493 173.759 175.328 -0.127 0.000 1.233 228 H CA -1.108 54.863 56.048 -0.128 0.000 1.124 228 H CB 0.425 30.188 29.762 0.001 0.000 1.850 228 H HN 0.340 nan 8.280 nan 0.000 0.549 229 F N 1.215 121.233 119.950 0.114 0.000 2.471 229 F HA 0.282 4.811 4.527 0.002 0.000 0.353 229 F C 0.379 176.280 175.800 0.168 0.000 1.113 229 F CA -0.372 57.667 58.000 0.064 0.000 1.262 229 F CB 0.901 39.955 39.000 0.091 0.000 1.146 229 F HN 0.354 nan 8.300 nan 0.000 0.578 230 V N 2.730 122.811 119.914 0.279 0.000 2.614 230 V HA 0.392 4.513 4.120 0.002 0.000 0.291 230 V C 0.253 176.462 176.094 0.193 0.000 1.049 230 V CA -0.037 62.397 62.300 0.223 0.000 1.038 230 V CB 0.894 32.785 31.823 0.114 0.000 0.980 230 V HN 0.960 nan 8.190 nan 0.000 0.481 231 T N 0.133 114.787 114.554 0.167 0.000 2.812 231 T HA 0.383 4.735 4.350 0.002 0.000 0.294 231 T C -0.610 174.140 174.700 0.083 0.000 1.159 231 T CA -0.720 61.444 62.100 0.106 0.000 1.008 231 T CB 1.848 70.776 68.868 0.100 0.000 1.289 231 T HN 0.452 nan 8.240 nan 0.000 0.514 232 D N 0.663 121.098 120.400 0.057 0.000 3.139 232 D HA 0.292 4.933 4.640 0.002 0.000 0.268 232 D C -0.698 175.626 176.300 0.039 0.000 1.322 232 D CA -0.252 53.775 54.000 0.044 0.000 0.940 232 D CB -0.415 40.404 40.800 0.031 0.000 1.050 232 D HN 0.396 nan 8.370 nan 0.000 0.503 233 D N 0.017 120.443 120.400 0.044 0.000 2.506 233 D HA 0.096 4.738 4.640 0.002 0.000 0.254 233 D C 1.198 177.514 176.300 0.027 0.000 1.089 233 D CA -0.717 53.304 54.000 0.035 0.000 1.050 233 D CB 1.561 42.385 40.800 0.040 0.000 1.221 233 D HN 0.028 nan 8.370 nan 0.000 0.589 234 L N 0.395 121.630 121.223 0.020 0.000 2.095 234 L HA 0.040 4.382 4.340 0.002 0.000 0.204 234 L C 0.363 177.236 176.870 0.005 0.000 1.080 234 L CA 1.753 56.600 54.840 0.013 0.000 0.759 234 L CB -0.129 41.937 42.059 0.011 0.000 0.914 234 L HN 0.266 nan 8.230 nan 0.000 0.439 235 D N -0.401 119.999 120.400 0.000 0.000 2.385 235 D HA 0.092 4.734 4.640 0.002 0.000 0.254 235 D C -0.367 175.914 176.300 -0.032 0.000 1.053 235 D CA -0.543 53.445 54.000 -0.020 0.000 0.992 235 D CB 0.691 41.479 40.800 -0.020 0.000 1.145 235 D HN 0.147 nan 8.370 nan 0.000 0.523 236 E N 0.009 120.153 120.200 -0.093 0.000 2.696 236 E HA 0.051 4.403 4.350 0.002 0.000 0.270 236 E C 0.338 176.882 176.600 -0.093 0.000 0.958 236 E CA -0.070 56.207 56.400 -0.206 0.000 0.964 236 E CB 0.426 29.866 29.700 -0.432 0.000 0.948 236 E HN 0.433 nan 8.360 nan 0.000 0.472 237 G N 3.889 112.707 108.800 0.031 0.000 2.583 237 G HA2 0.194 4.156 3.960 0.002 0.000 0.275 237 G HA3 0.194 4.156 3.960 0.002 0.000 0.275 237 G C -2.340 172.668 174.900 0.179 0.000 1.342 237 G CA -1.045 44.153 45.100 0.163 0.000 1.030 237 G HN 0.515 nan 8.290 nan 0.000 0.520 238 P HA 0.085 nan 4.420 nan 0.000 0.265 238 P C -0.027 177.404 177.300 0.219 0.000 1.193 238 P CA 0.206 63.444 63.100 0.230 0.000 0.765 238 P CB 0.481 32.363 31.700 0.303 0.000 0.823 239 I N 4.068 124.714 120.570 0.127 0.000 2.556 239 I HA 0.004 4.176 4.170 0.002 0.000 0.284 239 I C 1.625 177.761 176.117 0.032 0.000 1.114 239 I CA 0.430 61.776 61.300 0.077 0.000 1.418 239 I CB 0.370 38.391 38.000 0.036 0.000 1.394 239 I HN 0.408 nan 8.210 nan 0.000 0.552 240 I N 3.585 124.127 120.570 -0.048 0.000 2.947 240 I HA 0.093 4.265 4.170 0.002 0.000 0.263 240 I C 0.586 176.654 176.117 -0.081 0.000 1.130 240 I CA 0.566 61.801 61.300 -0.109 0.000 1.448 240 I CB 0.285 38.122 38.000 -0.272 0.000 1.222 240 I HN 0.555 nan 8.210 nan 0.000 0.453 241 E N 0.460 120.608 120.200 -0.086 0.000 2.366 241 E HA 0.421 4.773 4.350 0.002 0.000 0.278 241 E C -1.503 175.054 176.600 -0.072 0.000 0.923 241 E CA -0.533 55.825 56.400 -0.071 0.000 0.761 241 E CB 1.603 31.258 29.700 -0.075 0.000 1.231 241 E HN 0.054 nan 8.360 nan 0.000 0.443 242 Q N 1.294 121.059 119.800 -0.059 0.000 2.347 242 Q HA 0.731 5.072 4.340 0.002 0.000 0.271 242 Q C -1.329 174.640 176.000 -0.051 0.000 1.064 242 Q CA -1.147 54.619 55.803 -0.062 0.000 0.800 242 Q CB 2.758 31.467 28.738 -0.049 0.000 1.304 242 Q HN 0.345 nan 8.270 nan 0.000 0.438 243 V N 1.592 121.473 119.914 -0.055 0.000 2.841 243 V HA 0.688 4.809 4.120 0.002 0.000 0.310 243 V C -0.653 175.415 176.094 -0.043 0.000 1.090 243 V CA -0.857 61.418 62.300 -0.042 0.000 0.930 243 V CB 2.126 33.926 31.823 -0.037 0.000 1.014 243 V HN 0.633 nan 8.190 nan 0.000 0.425 244 V N 0.733 120.627 119.914 -0.033 0.000 2.962 244 V HA 0.886 5.007 4.120 0.002 0.000 0.313 244 V C -0.843 175.235 176.094 -0.026 0.000 1.099 244 V CA -0.629 61.652 62.300 -0.032 0.000 0.971 244 V CB 2.004 33.811 31.823 -0.026 0.000 1.028 244 V HN 1.033 nan 8.190 nan 0.000 0.430 245 E N 2.207 122.390 120.200 -0.028 0.000 2.266 245 E HA 0.528 4.880 4.350 0.002 0.000 0.268 245 E C -0.672 175.895 176.600 -0.055 0.000 0.879 245 E CA -1.018 55.362 56.400 -0.033 0.000 0.762 245 E CB 2.401 32.084 29.700 -0.027 0.000 1.199 245 E HN 0.874 nan 8.360 nan 0.000 0.422 246 R N 2.744 123.207 120.500 -0.062 0.000 2.490 246 R HA 0.355 4.697 4.340 0.002 0.000 0.280 246 R C -0.421 175.756 176.300 -0.205 0.000 1.077 246 R CA -0.216 55.828 56.100 -0.093 0.000 1.065 246 R CB 0.678 30.944 30.300 -0.056 0.000 1.003 246 R HN 0.397 nan 8.270 nan 0.000 0.470 247 V N -0.082 119.653 119.914 -0.298 0.000 3.167 247 V HA 0.682 4.804 4.120 0.002 0.000 0.310 247 V C -1.320 174.543 176.094 -0.384 0.000 1.207 247 V CA -0.877 61.012 62.300 -0.685 0.000 1.059 247 V CB 2.131 33.456 31.823 -0.830 0.000 1.079 247 V HN 1.001 nan 8.190 nan 0.000 0.446 248 D N -1.620 118.559 120.400 -0.368 0.000 2.744 248 D HA 0.334 4.976 4.640 0.002 0.000 0.304 248 D C 1.014 177.292 176.300 -0.037 0.000 1.179 248 D CA 0.133 54.057 54.000 -0.127 0.000 1.024 248 D CB 0.312 41.013 40.800 -0.165 0.000 1.453 248 D HN 0.855 nan 8.370 nan 0.000 0.529 249 H N -0.883 118.237 119.070 0.083 0.000 2.492 249 H HA -0.102 4.456 4.556 0.002 0.000 0.296 249 H C 1.086 176.497 175.328 0.139 0.000 1.095 249 H CA 1.709 57.798 56.048 0.068 0.000 1.281 249 H CB -0.337 29.443 29.762 0.029 0.000 1.374 249 H HN 0.338 nan 8.280 nan 0.000 0.545 250 S N -0.283 115.361 115.700 -0.093 0.000 2.562 250 S HA -0.046 4.426 4.470 0.002 0.000 0.221 250 S C 0.170 174.819 174.600 0.083 0.000 0.975 250 S CA -0.510 57.713 58.200 0.037 0.000 0.918 250 S CB -0.619 62.524 63.200 -0.096 0.000 0.772 250 S HN 0.270 nan 8.310 nan 0.000 0.531 251 Y N 3.469 123.763 120.300 -0.010 0.000 2.436 251 Y HA 0.423 4.975 4.550 0.002 0.000 0.343 251 Y C 1.074 177.016 175.900 0.071 0.000 1.008 251 Y CA -1.126 56.980 58.100 0.010 0.000 1.241 251 Y CB 0.370 38.833 38.460 0.005 0.000 1.153 251 Y HN 0.097 nan 8.280 nan 0.000 0.521 252 R N 4.818 125.356 120.500 0.064 0.000 2.707 252 R HA 0.074 4.415 4.340 0.002 0.000 0.270 252 R C -1.568 174.654 176.300 -0.131 0.000 1.083 252 R CA -1.413 54.624 56.100 -0.106 0.000 1.182 252 R CB -0.170 30.038 30.300 -0.154 0.000 1.084 252 R HN 0.364 nan 8.270 nan 0.000 0.528 253 P HA -0.210 nan 4.420 nan 0.000 0.216 253 P C 0.328 177.486 177.300 -0.237 0.000 1.154 253 P CA 1.487 64.375 63.100 -0.354 0.000 0.865 253 P CB 0.214 31.393 31.700 -0.868 0.000 0.789 254 E N -0.651 119.422 120.200 -0.212 0.000 2.150 254 E HA -0.179 4.172 4.350 0.002 0.000 0.193 254 E C 2.101 178.615 176.600 -0.144 0.000 0.985 254 E CA 1.060 57.366 56.400 -0.156 0.000 0.814 254 E CB -0.703 28.930 29.700 -0.111 0.000 0.752 254 E HN 0.435 nan 8.360 nan 0.000 0.466 255 Q N 0.022 119.764 119.800 -0.095 0.000 2.137 255 Q HA 0.022 4.363 4.340 0.002 0.000 0.198 255 Q C 2.194 178.232 176.000 0.063 0.000 0.960 255 Q CA 0.652 56.438 55.803 -0.030 0.000 0.847 255 Q CB -0.020 28.685 28.738 -0.054 0.000 0.915 255 Q HN 0.290 nan 8.270 nan 0.000 0.448 256 L N 0.838 122.097 121.223 0.061 0.000 2.042 256 L HA -0.197 4.144 4.340 0.002 0.000 0.210 256 L C 2.414 179.113 176.870 -0.286 0.000 1.076 256 L CA 0.711 55.581 54.840 0.049 0.000 0.749 256 L CB -0.574 41.594 42.059 0.181 0.000 0.893 256 L HN 0.358 nan 8.230 nan 0.000 0.432 257 L N 0.440 121.277 121.223 -0.643 0.000 2.042 257 L HA -0.209 4.133 4.340 0.002 0.000 0.210 257 L C 2.658 179.221 176.870 -0.512 0.000 1.076 257 L CA 2.309 56.481 54.840 -1.113 0.000 0.749 257 L CB -0.936 40.703 42.059 -0.700 0.000 0.893 257 L HN 0.242 nan 8.230 nan 0.000 0.432 258 A N -0.385 122.268 122.820 -0.279 0.000 1.902 258 A HA -0.155 4.166 4.320 0.002 0.000 0.217 258 A C 2.335 179.848 177.584 -0.118 0.000 1.181 258 A CA 2.034 53.968 52.037 -0.172 0.000 0.623 258 A CB -0.919 18.017 19.000 -0.106 0.000 0.818 258 A HN 0.355 nan 8.150 nan 0.000 0.443 259 V N -0.086 119.794 119.914 -0.056 0.000 2.295 259 V HA -0.175 3.946 4.120 0.002 0.000 0.246 259 V C 2.846 178.933 176.094 -0.012 0.000 1.049 259 V CA 1.960 64.258 62.300 -0.005 0.000 1.024 259 V CB -1.526 30.319 31.823 0.037 0.000 0.648 259 V HN 0.615 nan 8.190 nan 0.000 0.447 260 G N -0.137 108.668 108.800 0.007 0.000 2.446 260 G HA2 -0.271 3.691 3.960 0.002 0.000 0.217 260 G HA3 -0.271 3.691 3.960 0.002 0.000 0.217 260 G C 1.740 176.672 174.900 0.053 0.000 1.168 260 G CA 0.886 46.063 45.100 0.127 0.000 0.771 260 G HN 0.440 nan 8.290 nan 0.000 0.551 261 R N -0.093 120.350 120.500 -0.094 0.000 2.096 261 R HA -0.061 4.280 4.340 0.002 0.000 0.235 261 R C 2.258 178.485 176.300 -0.120 0.000 1.127 261 R CA 1.264 57.198 56.100 -0.277 0.000 0.968 261 R CB -0.345 29.520 30.300 -0.725 0.000 0.861 261 R HN 0.299 nan 8.270 nan 0.000 0.440 262 D N 0.223 120.571 120.400 -0.087 0.000 2.117 262 D HA -0.113 4.529 4.640 0.002 0.000 0.197 262 D C 1.761 178.060 176.300 -0.001 0.000 0.987 262 D CA 0.959 54.939 54.000 -0.032 0.000 0.829 262 D CB 0.121 40.900 40.800 -0.034 0.000 0.961 262 D HN -0.049 nan 8.370 nan 0.000 0.460 263 V N 0.667 120.581 119.914 -0.000 0.000 2.427 263 V HA -0.167 3.954 4.120 0.002 0.000 0.248 263 V C 2.310 178.408 176.094 0.007 0.000 1.051 263 V CA 1.613 63.912 62.300 -0.001 0.000 1.048 263 V CB -0.493 31.325 31.823 -0.009 0.000 0.666 263 V HN 0.237 nan 8.190 nan 0.000 0.456 264 E N -0.551 119.672 120.200 0.039 0.000 2.085 264 E HA -0.247 4.105 4.350 0.002 0.000 0.194 264 E C 2.307 178.933 176.600 0.044 0.000 0.994 264 E CA 1.827 58.259 56.400 0.054 0.000 0.801 264 E CB -0.339 29.451 29.700 0.150 0.000 0.743 264 E HN 0.618 nan 8.360 nan 0.000 0.453 265 C N 0.857 120.205 119.300 0.080 0.000 2.413 265 C HA -0.155 4.307 4.460 0.002 0.000 0.277 265 C C 2.536 177.532 174.990 0.009 0.000 1.228 265 C CA 0.285 59.333 59.018 0.049 0.000 1.731 265 C CB -0.744 27.032 27.740 0.061 0.000 2.042 265 C HN 0.429 nan 8.230 nan 0.000 0.468 266 I N 1.060 121.633 120.570 0.005 0.000 2.252 266 I HA -0.134 4.038 4.170 0.002 0.000 0.245 266 I C 2.460 178.566 176.117 -0.020 0.000 1.102 266 I CA 1.741 63.039 61.300 -0.004 0.000 1.385 266 I CB -1.988 36.008 38.000 -0.005 0.000 1.064 266 I HN 0.373 nan 8.210 nan 0.000 0.414 267 T N 1.748 116.283 114.554 -0.031 0.000 2.737 267 T HA -0.145 4.206 4.350 0.002 0.000 0.265 267 T C 1.995 176.651 174.700 -0.073 0.000 1.038 267 T CA 1.096 63.163 62.100 -0.055 0.000 1.144 267 T CB -0.446 68.379 68.868 -0.070 0.000 0.866 267 T HN 0.165 nan 8.240 nan 0.000 0.434 268 L N 1.532 122.711 121.223 -0.074 0.000 2.017 268 L HA 0.073 4.414 4.340 0.002 0.000 0.208 268 L C 2.626 179.448 176.870 -0.081 0.000 1.073 268 L CA 1.892 56.674 54.840 -0.098 0.000 0.745 268 L CB -1.092 40.910 42.059 -0.097 0.000 0.894 268 L HN 0.229 nan 8.230 nan 0.000 0.432 269 A N -0.429 122.363 122.820 -0.047 0.000 1.908 269 A HA -0.231 4.090 4.320 0.002 0.000 0.218 269 A C 2.416 179.987 177.584 -0.022 0.000 1.181 269 A CA 1.870 53.892 52.037 -0.024 0.000 0.627 269 A CB -0.559 18.444 19.000 0.004 0.000 0.818 269 A HN 0.512 nan 8.150 nan 0.000 0.445 270 R N -0.620 119.863 120.500 -0.027 0.000 2.081 270 R HA -0.091 4.250 4.340 0.002 0.000 0.235 270 R C 2.509 178.787 176.300 -0.037 0.000 1.131 270 R CA 1.246 57.331 56.100 -0.025 0.000 0.960 270 R CB -0.484 29.799 30.300 -0.028 0.000 0.856 270 R HN 0.522 nan 8.270 nan 0.000 0.436 271 A N 0.667 123.444 122.820 -0.072 0.000 1.877 271 A HA -0.107 4.214 4.320 0.002 0.000 0.216 271 A C 2.365 179.908 177.584 -0.069 0.000 1.186 271 A CA 1.358 53.331 52.037 -0.106 0.000 0.620 271 A CB -0.523 18.366 19.000 -0.185 0.000 0.822 271 A HN 0.116 nan 8.150 nan 0.000 0.443 272 V N 0.249 120.121 119.914 -0.070 0.000 2.343 272 V HA -0.255 3.866 4.120 0.002 0.000 0.247 272 V C 2.540 178.658 176.094 0.040 0.000 1.051 272 V CA 2.367 64.644 62.300 -0.039 0.000 1.036 272 V CB -0.630 31.151 31.823 -0.069 0.000 0.654 272 V HN 0.690 nan 8.190 nan 0.000 0.451 273 K N 0.307 120.721 120.400 0.023 0.000 2.057 273 K HA -0.147 4.174 4.320 0.002 0.000 0.206 273 K C 2.196 178.823 176.600 0.044 0.000 1.050 273 K CA 1.474 57.782 56.287 0.036 0.000 0.935 273 K CB -0.318 32.196 32.500 0.023 0.000 0.715 273 K HN 0.414 nan 8.250 nan 0.000 0.439 274 A N 0.605 123.446 122.820 0.035 0.000 1.933 274 A HA -0.162 4.159 4.320 0.002 0.000 0.218 274 A C 1.975 179.579 177.584 0.034 0.000 1.175 274 A CA 1.272 53.323 52.037 0.025 0.000 0.628 274 A CB -0.753 18.251 19.000 0.006 0.000 0.814 274 A HN 0.513 nan 8.150 nan 0.000 0.444 275 F N 1.398 121.307 119.950 -0.068 0.000 2.113 275 F HA -0.131 4.398 4.527 0.002 0.000 0.297 275 F C 2.045 177.801 175.800 -0.073 0.000 1.103 275 F CA 1.842 59.812 58.000 -0.051 0.000 1.248 275 F CB -0.188 38.796 39.000 -0.026 0.000 0.999 275 F HN 0.337 nan 8.300 nan 0.000 0.475 276 I N -1.959 118.742 120.570 0.219 0.000 2.676 276 I HA -0.077 4.094 4.170 0.002 0.000 0.259 276 I C 1.196 177.285 176.117 -0.046 0.000 1.194 276 I CA 1.354 62.711 61.300 0.094 0.000 1.473 276 I CB -0.713 37.356 38.000 0.115 0.000 1.096 276 I HN 0.169 nan 8.210 nan 0.000 0.443 277 E N 1.445 121.621 120.200 -0.040 0.000 2.465 277 E HA 0.087 4.438 4.350 0.002 0.000 0.191 277 E C -0.292 176.258 176.600 -0.084 0.000 1.053 277 E CA -0.287 56.085 56.400 -0.047 0.000 0.869 277 E CB 0.187 29.885 29.700 -0.002 0.000 0.977 277 E HN 0.311 nan 8.360 nan 0.000 0.483 278 R N 0.235 120.617 120.500 -0.196 0.000 3.336 278 R HA -0.217 4.125 4.340 0.002 0.000 0.260 278 R C 0.125 176.297 176.300 -0.214 0.000 1.032 278 R CA 0.497 56.428 56.100 -0.282 0.000 0.693 278 R CB -2.475 27.708 30.300 -0.196 0.000 1.134 278 R HN 0.332 nan 8.270 nan 0.000 0.433 279 R N -0.488 119.913 120.500 -0.165 0.000 2.437 279 R HA 0.219 4.561 4.340 0.002 0.000 0.257 279 R C 0.453 176.657 176.300 -0.160 0.000 0.927 279 R CA 0.113 56.190 56.100 -0.038 0.000 1.078 279 R CB 1.160 31.511 30.300 0.084 0.000 1.161 279 R HN 0.059 nan 8.270 nan 0.000 0.529 280 V N 1.166 120.895 119.914 -0.309 0.000 2.487 280 V HA 0.528 4.649 4.120 0.002 0.000 0.298 280 V C -1.540 174.364 176.094 -0.315 0.000 1.028 280 V CA -0.698 61.502 62.300 -0.168 0.000 0.860 280 V CB 1.189 33.034 31.823 0.038 0.000 0.991 280 V HN -0.046 nan 8.190 nan 0.000 0.427 281 F N 5.892 125.763 119.950 -0.131 0.000 2.546 281 F HA 0.590 5.119 4.527 0.002 0.000 0.320 281 F C -0.111 175.696 175.800 0.011 0.000 1.076 281 F CA -1.094 56.877 58.000 -0.050 0.000 0.928 281 F CB 1.624 40.583 39.000 -0.069 0.000 1.189 281 F HN 0.177 nan 8.300 nan 0.000 0.465 282 L N 2.441 123.813 121.223 0.249 0.000 2.380 282 L HA 0.214 4.556 4.340 0.002 0.000 0.273 282 L C -0.070 176.977 176.870 0.295 0.000 1.138 282 L CA 0.155 55.108 54.840 0.187 0.000 0.832 282 L CB 0.705 42.803 42.059 0.065 0.000 1.124 282 L HN 0.678 nan 8.230 nan 0.000 0.454 283 N N 1.803 120.641 118.700 0.231 0.000 2.752 283 N HA 0.375 5.117 4.740 0.002 0.000 0.260 283 N C 0.317 175.947 175.510 0.200 0.000 1.562 283 N CA 0.625 53.853 53.050 0.297 0.000 0.788 283 N CB 0.688 39.316 38.487 0.235 0.000 1.192 283 N HN 0.862 nan 8.380 nan 0.000 0.503 284 G N 1.875 110.775 108.800 0.167 0.000 2.543 284 G HA2 -0.324 3.637 3.960 0.002 0.000 0.286 284 G HA3 -0.324 3.637 3.960 0.002 0.000 0.286 284 G C 0.121 175.086 174.900 0.107 0.000 1.153 284 G CA 0.475 45.647 45.100 0.120 0.000 0.968 284 G HN 0.459 nan 8.290 nan 0.000 0.544 285 D N 2.298 122.756 120.400 0.097 0.000 2.328 285 D HA 0.199 4.841 4.640 0.002 0.000 0.221 285 D C 1.523 177.883 176.300 0.101 0.000 1.072 285 D CA 0.960 55.015 54.000 0.092 0.000 0.850 285 D CB 0.083 40.926 40.800 0.072 0.000 0.922 285 D HN 0.773 nan 8.370 nan 0.000 0.516 286 R N -0.691 119.875 120.500 0.110 0.000 2.922 286 R HA 0.676 5.017 4.340 0.002 0.000 0.256 286 R C -0.349 176.020 176.300 0.114 0.000 1.138 286 R CA -0.795 55.367 56.100 0.103 0.000 0.995 286 R CB 0.772 31.119 30.300 0.078 0.000 1.226 286 R HN -0.100 nan 8.270 nan 0.000 0.481 287 T N -1.936 112.668 114.554 0.082 0.000 2.908 287 T HA 0.538 4.889 4.350 0.002 0.000 0.290 287 T C -0.516 174.140 174.700 -0.074 0.000 1.034 287 T CA -0.808 61.331 62.100 0.065 0.000 1.010 287 T CB 1.834 70.782 68.868 0.134 0.000 1.068 287 T HN 0.279 nan 8.240 nan 0.000 0.481 288 V N 2.428 122.231 119.914 -0.186 0.000 2.394 288 V HA 0.559 4.681 4.120 0.002 0.000 0.282 288 V C -0.423 175.509 176.094 -0.271 0.000 1.031 288 V CA -0.620 61.442 62.300 -0.396 0.000 0.881 288 V CB 1.388 32.687 31.823 -0.874 0.000 0.982 288 V HN 0.866 nan 8.190 nan 0.000 0.451 289 V N 5.755 125.534 119.914 -0.226 0.000 2.443 289 V HA 0.474 4.596 4.120 0.002 0.000 0.293 289 V C -0.583 175.522 176.094 0.018 0.000 1.021 289 V CA -0.597 61.639 62.300 -0.107 0.000 0.848 289 V CB 1.373 33.167 31.823 -0.048 0.000 0.998 289 V HN 0.593 nan 8.190 nan 0.000 0.424 290 F N 2.563 122.536 119.950 0.039 0.000 2.396 290 F HA 0.460 4.988 4.527 0.003 0.000 0.343 290 F C 0.954 176.762 175.800 0.012 0.000 1.104 290 F CA -0.724 57.289 58.000 0.021 0.000 1.161 290 F CB 0.659 39.716 39.000 0.095 0.000 1.146 290 F HN 0.495 nan 8.300 nan 0.000 0.522 291 Q N 0.000 119.916 119.800 0.193 0.000 2.315 291 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 291 Q CA 0.000 55.862 55.803 0.099 0.000 1.022 291 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 291 Q HN 0.000 nan 8.270 nan 0.000 0.481