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 3lsj_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASPRAEQKQQ TRHALMSAAR HLMESGRGFG SLSLREVTRA AGIVPAGFYR DATA SEQUENCE HFSDMDQLGL ALVAEVDETF RATLRAVRRN EXXXGGLIDA SVRIFLDAVG DATA SEQUENCE ANRSQFLFLA REQYGGSLPI RQAIASLRQR ITDDLAADLA LLNKMPHLDG DATA SEQUENCE AALDVFADLV VKTVFATLPE LIDPPAADLP PHLMPAAKIT HQLRFIMIGG DATA SEQUENCE KHWHGLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.022 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 3 S N 3.182 118.865 115.700 -0.028 0.000 2.548 3 S HA 0.578 5.021 4.470 -0.045 0.000 0.277 3 S C -2.068 172.514 174.600 -0.031 0.000 1.315 3 S CA -0.600 57.579 58.200 -0.034 0.000 1.050 3 S CB 0.230 63.403 63.200 -0.046 0.000 0.918 3 S HN 0.646 nan 8.310 nan 0.000 0.497 4 P HA 0.148 nan 4.420 nan 0.000 0.266 4 P C -0.380 176.904 177.300 -0.027 0.000 1.195 4 P CA -0.096 62.990 63.100 -0.024 0.000 0.768 4 P CB 0.203 31.890 31.700 -0.022 0.000 0.838 5 R N 0.471 120.959 120.500 -0.020 0.000 3.336 5 R HA -0.202 4.111 4.340 -0.045 0.000 0.260 5 R C 1.141 177.427 176.300 -0.024 0.000 1.032 5 R CA 0.399 56.488 56.100 -0.018 0.000 0.693 5 R CB -2.221 28.069 30.300 -0.017 0.000 1.134 5 R HN 0.638 nan 8.270 nan 0.000 0.433 6 A N 0.615 123.420 122.820 -0.025 0.000 1.930 6 A HA -0.180 4.113 4.320 -0.045 0.000 0.217 6 A C 1.844 179.411 177.584 -0.028 0.000 1.175 6 A CA 1.609 53.627 52.037 -0.032 0.000 0.627 6 A CB -0.091 18.891 19.000 -0.030 0.000 0.815 6 A HN 0.519 nan 8.150 nan 0.000 0.443 7 E N -0.014 120.177 120.200 -0.016 0.000 2.058 7 E HA -0.250 4.073 4.350 -0.045 0.000 0.194 7 E C 2.109 178.704 176.600 -0.009 0.000 0.997 7 E CA 1.525 57.920 56.400 -0.008 0.000 0.801 7 E CB -0.441 29.260 29.700 0.002 0.000 0.746 7 E HN 0.802 nan 8.360 nan 0.000 0.450 8 Q N 1.078 120.874 119.800 -0.006 0.000 2.030 8 Q HA -0.279 4.034 4.340 -0.045 0.000 0.204 8 Q C 2.233 178.238 176.000 0.008 0.000 0.986 8 Q CA 2.007 57.810 55.803 0.001 0.000 0.843 8 Q CB -0.091 28.648 28.738 0.002 0.000 0.904 8 Q HN 0.204 nan 8.270 nan 0.000 0.420 9 K N -0.171 120.233 120.400 0.007 0.000 2.032 9 K HA -0.284 4.009 4.320 -0.045 0.000 0.209 9 K C 2.215 178.828 176.600 0.021 0.000 1.048 9 K CA 1.839 58.159 56.287 0.054 0.000 0.927 9 K CB -0.113 32.368 32.500 -0.031 0.000 0.712 9 K HN 0.101 nan 8.250 nan 0.000 0.441 10 Q N 1.137 120.894 119.800 -0.071 0.000 2.050 10 Q HA -0.222 4.091 4.340 -0.045 0.000 0.202 10 Q C 2.054 177.899 176.000 -0.257 0.000 0.980 10 Q CA 2.284 57.966 55.803 -0.202 0.000 0.840 10 Q CB -0.232 28.412 28.738 -0.158 0.000 0.898 10 Q HN 0.610 nan 8.270 nan 0.000 0.424 11 Q N -1.671 118.080 119.800 -0.081 0.000 2.170 11 Q HA -0.131 4.182 4.340 -0.045 0.000 0.203 11 Q C 1.645 177.619 176.000 -0.044 0.000 0.976 11 Q CA 1.786 57.586 55.803 -0.004 0.000 0.858 11 Q CB -0.506 28.250 28.738 0.030 0.000 0.907 11 Q HN 0.221 nan 8.270 nan 0.000 0.433 12 T N 1.082 115.579 114.554 -0.094 0.000 2.777 12 T HA -0.115 4.208 4.350 -0.045 0.000 0.266 12 T C 1.733 176.216 174.700 -0.361 0.000 1.040 12 T CA 1.281 63.274 62.100 -0.179 0.000 1.141 12 T CB -0.180 68.603 68.868 -0.142 0.000 0.868 12 T HN 0.373 nan 8.240 nan 0.000 0.444 13 R N 0.214 120.444 120.500 -0.450 0.000 2.083 13 R HA -0.147 4.166 4.340 -0.045 0.000 0.237 13 R C 2.163 178.408 176.300 -0.092 0.000 1.137 13 R CA 1.847 57.715 56.100 -0.387 0.000 0.951 13 R CB -0.370 29.735 30.300 -0.324 0.000 0.851 13 R HN 0.595 nan 8.270 nan 0.000 0.434 14 H N -0.651 118.393 119.070 -0.044 0.000 2.387 14 H HA -0.057 4.472 4.556 -0.045 0.000 0.299 14 H C 2.085 177.400 175.328 -0.023 0.000 1.090 14 H CA 0.972 57.011 56.048 -0.015 0.000 1.332 14 H CB 0.032 29.785 29.762 -0.015 0.000 1.386 14 H HN 0.443 nan 8.280 nan 0.000 0.516 15 A N 0.906 123.769 122.820 0.072 0.000 1.902 15 A HA -0.151 4.142 4.320 -0.045 0.000 0.217 15 A C 2.302 179.899 177.584 0.022 0.000 1.181 15 A CA 1.272 53.324 52.037 0.025 0.000 0.623 15 A CB -0.698 18.297 19.000 -0.009 0.000 0.818 15 A HN 0.286 nan 8.150 nan 0.000 0.443 16 L N -1.400 119.831 121.223 0.014 0.000 2.056 16 L HA -0.177 4.136 4.340 -0.045 0.000 0.207 16 L C 2.860 179.768 176.870 0.065 0.000 1.078 16 L CA 1.482 56.357 54.840 0.060 0.000 0.749 16 L CB -0.440 41.681 42.059 0.102 0.000 0.901 16 L HN 0.395 nan 8.230 nan 0.000 0.433 17 M N -1.112 118.529 119.600 0.069 0.000 2.099 17 M HA -0.203 4.250 4.480 -0.045 0.000 0.262 17 M C 2.637 178.940 176.300 0.005 0.000 1.067 17 M CA 1.919 57.233 55.300 0.022 0.000 1.124 17 M CB -0.406 32.234 32.600 0.066 0.000 1.353 17 M HN 0.237 nan 8.290 nan 0.000 0.410 18 S N 0.362 116.078 115.700 0.027 0.000 2.382 18 S HA -0.116 4.327 4.470 -0.045 0.000 0.228 18 S C 1.975 176.600 174.600 0.041 0.000 1.027 18 S CA 1.342 59.553 58.200 0.018 0.000 0.991 18 S CB -0.198 63.010 63.200 0.013 0.000 0.823 18 S HN 0.460 nan 8.310 nan 0.000 0.469 19 A N 1.479 124.326 122.820 0.044 0.000 1.902 19 A HA 0.227 4.521 4.320 -0.045 0.000 0.217 19 A C 2.533 180.166 177.584 0.082 0.000 1.181 19 A CA 1.849 53.927 52.037 0.069 0.000 0.623 19 A CB -1.502 17.529 19.000 0.051 0.000 0.818 19 A HN 0.826 nan 8.150 nan 0.000 0.443 20 A N -0.140 122.710 122.820 0.049 0.000 1.883 20 A HA -0.197 4.096 4.320 -0.045 0.000 0.217 20 A C 2.261 179.861 177.584 0.028 0.000 1.186 20 A CA 1.644 53.704 52.037 0.038 0.000 0.624 20 A CB -0.511 18.532 19.000 0.072 0.000 0.822 20 A HN 0.552 nan 8.150 nan 0.000 0.444 21 R N -1.613 118.887 120.500 -0.000 0.000 2.081 21 R HA -0.153 4.160 4.340 -0.045 0.000 0.235 21 R C 2.338 178.664 176.300 0.043 0.000 1.131 21 R CA 1.381 57.474 56.100 -0.012 0.000 0.960 21 R CB -0.643 29.635 30.300 -0.038 0.000 0.856 21 R HN 0.814 nan 8.270 nan 0.000 0.436 22 H N 1.125 120.189 119.070 -0.011 0.000 2.319 22 H HA -0.108 4.421 4.556 -0.045 0.000 0.299 22 H C 1.944 177.274 175.328 0.002 0.000 1.092 22 H CA 1.565 57.611 56.048 -0.003 0.000 1.302 22 H CB 0.036 29.795 29.762 -0.005 0.000 1.373 22 H HN 0.149 nan 8.280 nan 0.000 0.497 23 L N 0.233 121.412 121.223 -0.075 0.000 2.362 23 L HA -0.121 4.192 4.340 -0.045 0.000 0.219 23 L C 2.254 179.067 176.870 -0.095 0.000 1.134 23 L CA 0.644 55.412 54.840 -0.120 0.000 0.807 23 L CB -0.083 41.956 42.059 -0.034 0.000 0.927 23 L HN 0.322 nan 8.230 nan 0.000 0.447 24 M N -1.596 117.978 119.600 -0.043 0.000 2.383 24 M HA 0.015 4.468 4.480 -0.045 0.000 0.247 24 M C 1.452 177.754 176.300 0.003 0.000 1.117 24 M CA 0.218 55.527 55.300 0.015 0.000 0.995 24 M CB 0.295 32.957 32.600 0.104 0.000 1.480 24 M HN 0.127 nan 8.290 nan 0.000 0.485 25 E N 0.909 121.073 120.200 -0.059 0.000 2.118 25 E HA -0.151 4.172 4.350 -0.045 0.000 0.195 25 E C 1.454 178.035 176.600 -0.032 0.000 0.992 25 E CA 1.631 58.003 56.400 -0.047 0.000 0.804 25 E CB 0.150 29.792 29.700 -0.098 0.000 0.741 25 E HN 0.422 nan 8.360 nan 0.000 0.458 26 S N -1.521 114.149 115.700 -0.049 0.000 2.622 26 S HA 0.333 4.776 4.470 -0.045 0.000 0.236 26 S C 1.083 175.677 174.600 -0.009 0.000 0.956 26 S CA 0.125 58.307 58.200 -0.030 0.000 0.971 26 S CB 0.885 64.060 63.200 -0.042 0.000 0.782 26 S HN 0.336 nan 8.310 nan 0.000 0.468 27 G N 1.347 110.152 108.800 0.009 0.000 2.179 27 G HA2 -0.225 3.708 3.960 -0.045 0.000 0.220 27 G HA3 -0.225 3.708 3.960 -0.045 0.000 0.220 27 G C 0.079 174.999 174.900 0.034 0.000 0.990 27 G CA -0.595 44.521 45.100 0.027 0.000 0.646 27 G HN 0.549 nan 8.290 nan 0.000 0.517 28 R N 0.818 121.333 120.500 0.024 0.000 2.522 28 R HA 0.397 4.710 4.340 -0.045 0.000 0.284 28 R C 1.299 177.644 176.300 0.074 0.000 1.032 28 R CA 0.585 56.701 56.100 0.028 0.000 1.049 28 R CB 0.442 30.742 30.300 -0.000 0.000 0.956 28 R HN 0.332 nan 8.270 nan 0.000 0.422 29 G N 1.637 110.483 108.800 0.076 0.000 2.527 29 G HA2 -0.024 3.909 3.960 -0.045 0.000 0.248 29 G HA3 -0.024 3.909 3.960 -0.045 0.000 0.248 29 G C 0.390 175.388 174.900 0.164 0.000 1.231 29 G CA -0.542 44.636 45.100 0.131 0.000 0.838 29 G HN 0.682 nan 8.290 nan 0.000 0.570 30 F N 1.821 121.848 119.950 0.127 0.000 2.161 30 F HA -0.065 4.436 4.527 -0.043 0.000 0.300 30 F C 2.446 178.291 175.800 0.075 0.000 1.089 30 F CA 2.272 60.357 58.000 0.142 0.000 1.282 30 F CB -0.186 38.975 39.000 0.267 0.000 1.010 30 F HN 0.445 nan 8.300 nan 0.000 0.485 31 G N -1.337 107.538 108.800 0.126 0.000 2.509 31 G HA2 -0.216 3.717 3.960 -0.045 0.000 0.218 31 G HA3 -0.216 3.717 3.960 -0.045 0.000 0.218 31 G C 1.610 176.471 174.900 -0.065 0.000 1.124 31 G CA 0.892 46.011 45.100 0.030 0.000 0.776 31 G HN 0.504 nan 8.290 nan 0.000 0.547 32 S N -0.405 115.253 115.700 -0.071 0.000 2.528 32 S HA 0.299 4.742 4.470 -0.045 0.000 0.219 32 S C 0.924 175.446 174.600 -0.131 0.000 0.985 32 S CA -0.508 57.647 58.200 -0.076 0.000 0.914 32 S CB -0.142 63.035 63.200 -0.039 0.000 0.776 32 S HN 0.157 nan 8.310 nan 0.000 0.526 33 L N 3.438 124.524 121.223 -0.228 0.000 2.380 33 L HA 0.363 4.676 4.340 -0.045 0.000 0.273 33 L C 0.524 177.241 176.870 -0.255 0.000 1.138 33 L CA -0.539 54.146 54.840 -0.259 0.000 0.832 33 L CB 0.834 42.665 42.059 -0.379 0.000 1.124 33 L HN 0.310 nan 8.230 nan 0.000 0.454 34 S N 2.436 118.022 115.700 -0.190 0.000 2.578 34 S HA 0.276 4.720 4.470 -0.045 0.000 0.283 34 S C 0.882 175.342 174.600 -0.233 0.000 1.195 34 S CA -0.917 57.170 58.200 -0.188 0.000 1.050 34 S CB 1.858 64.980 63.200 -0.130 0.000 1.012 34 S HN 0.716 nan 8.310 nan 0.000 0.511 35 L N 1.318 122.352 121.223 -0.315 0.000 2.034 35 L HA -0.222 4.091 4.340 -0.045 0.000 0.217 35 L C 2.737 179.438 176.870 -0.282 0.000 1.077 35 L CA 1.598 56.150 54.840 -0.480 0.000 0.769 35 L CB -0.221 41.456 42.059 -0.638 0.000 0.890 35 L HN 0.723 nan 8.230 nan 0.000 0.435 36 R N 0.045 120.436 120.500 -0.181 0.000 2.081 36 R HA -0.174 4.139 4.340 -0.045 0.000 0.235 36 R C 2.066 178.328 176.300 -0.064 0.000 1.131 36 R CA 1.975 58.016 56.100 -0.099 0.000 0.960 36 R CB -0.628 29.630 30.300 -0.070 0.000 0.856 36 R HN 0.626 nan 8.270 nan 0.000 0.436 37 E N 0.200 120.359 120.200 -0.069 0.000 2.085 37 E HA -0.143 4.180 4.350 -0.045 0.000 0.194 37 E C 2.091 178.680 176.600 -0.019 0.000 0.994 37 E CA 1.392 57.769 56.400 -0.039 0.000 0.801 37 E CB -0.093 29.578 29.700 -0.049 0.000 0.743 37 E HN 0.059 nan 8.360 nan 0.000 0.453 38 V N 1.517 121.412 119.914 -0.032 0.000 2.307 38 V HA -0.246 3.848 4.120 -0.045 0.000 0.245 38 V C 2.701 178.828 176.094 0.055 0.000 1.045 38 V CA 2.185 64.496 62.300 0.018 0.000 1.024 38 V CB -0.975 30.868 31.823 0.033 0.000 0.651 38 V HN 0.502 nan 8.190 nan 0.000 0.449 39 T N -1.194 113.391 114.554 0.051 0.000 2.821 39 T HA -0.236 4.088 4.350 -0.045 0.000 0.267 39 T C 1.982 176.706 174.700 0.040 0.000 1.046 39 T CA 1.393 63.539 62.100 0.077 0.000 1.139 39 T CB -0.337 68.578 68.868 0.077 0.000 0.871 39 T HN 0.374 nan 8.240 nan 0.000 0.454 40 R N 1.447 121.959 120.500 0.019 0.000 2.073 40 R HA 0.051 4.364 4.340 -0.045 0.000 0.234 40 R C 2.740 179.048 176.300 0.014 0.000 1.134 40 R CA 1.445 57.553 56.100 0.014 0.000 0.952 40 R CB -0.809 29.494 30.300 0.005 0.000 0.850 40 R HN 0.483 nan 8.270 nan 0.000 0.433 41 A N 0.583 123.413 122.820 0.017 0.000 1.972 41 A HA -0.068 4.226 4.320 -0.045 0.000 0.219 41 A C 2.196 179.783 177.584 0.005 0.000 1.169 41 A CA 1.589 53.633 52.037 0.012 0.000 0.635 41 A CB -0.476 18.542 19.000 0.030 0.000 0.810 41 A HN 0.526 nan 8.150 nan 0.000 0.446 42 A N -1.646 121.184 122.820 0.017 0.000 2.119 42 A HA 0.378 4.671 4.320 -0.045 0.000 0.216 42 A C 1.852 179.440 177.584 0.006 0.000 1.152 42 A CA 1.284 53.327 52.037 0.010 0.000 0.708 42 A CB -0.939 18.072 19.000 0.019 0.000 0.805 42 A HN 1.915 nan 8.150 nan 0.000 0.460 43 G N -0.409 108.398 108.800 0.011 0.000 2.182 43 G HA2 -0.217 3.716 3.960 -0.045 0.000 0.248 43 G HA3 -0.217 3.716 3.960 -0.045 0.000 0.248 43 G C 0.097 175.009 174.900 0.020 0.000 1.042 43 G CA 0.488 45.595 45.100 0.011 0.000 0.775 43 G HN 1.464 nan 8.290 nan 0.000 0.501 44 I N -2.726 117.862 120.570 0.031 0.000 2.892 44 I HA 0.855 4.998 4.170 -0.045 0.000 0.306 44 I C 0.819 176.966 176.117 0.049 0.000 1.078 44 I CA -1.618 59.709 61.300 0.044 0.000 1.032 44 I CB 1.987 40.024 38.000 0.061 0.000 1.229 44 I HN 0.352 nan 8.210 nan 0.000 0.435 45 V N 0.674 120.620 119.914 0.053 0.000 3.178 45 V HA 0.166 4.259 4.120 -0.045 0.000 0.306 45 V C -1.761 174.374 176.094 0.068 0.000 1.107 45 V CA -0.403 61.930 62.300 0.054 0.000 1.195 45 V CB -0.313 31.543 31.823 0.054 0.000 0.993 45 V HN 0.789 nan 8.190 nan 0.000 0.493 46 P HA -0.110 nan 4.420 nan 0.000 0.215 46 P C 1.640 178.996 177.300 0.093 0.000 1.153 46 P CA 2.347 65.477 63.100 0.050 0.000 0.853 46 P CB -0.055 31.671 31.700 0.044 0.000 0.788 47 A N -0.216 122.691 122.820 0.146 0.000 2.019 47 A HA -0.058 4.235 4.320 -0.045 0.000 0.219 47 A C 2.381 180.100 177.584 0.226 0.000 1.164 47 A CA 1.797 53.981 52.037 0.245 0.000 0.644 47 A CB -1.799 17.311 19.000 0.184 0.000 0.805 47 A HN 0.298 nan 8.150 nan 0.000 0.449 48 G N -1.848 107.042 108.800 0.149 0.000 2.559 48 G HA2 -0.134 3.799 3.960 -0.045 0.000 0.216 48 G HA3 -0.134 3.799 3.960 -0.045 0.000 0.216 48 G C 1.232 176.238 174.900 0.177 0.000 1.126 48 G CA 0.781 45.966 45.100 0.142 0.000 0.778 48 G HN 0.514 nan 8.290 nan 0.000 0.543 49 F N 0.565 120.474 119.950 -0.068 0.000 2.171 49 F HA -0.033 4.467 4.527 -0.045 0.000 0.300 49 F C 2.155 177.882 175.800 -0.122 0.000 1.090 49 F CA 1.094 59.015 58.000 -0.132 0.000 1.293 49 F CB 0.023 38.776 39.000 -0.413 0.000 1.013 49 F HN 0.256 nan 8.300 nan 0.000 0.486 50 Y N -0.332 120.134 120.300 0.276 0.000 2.571 50 Y HA -0.033 4.490 4.550 -0.045 0.000 0.294 50 Y C 2.212 178.080 175.900 -0.052 0.000 1.141 50 Y CA 0.443 58.629 58.100 0.144 0.000 1.308 50 Y CB -0.368 38.188 38.460 0.161 0.000 1.002 50 Y HN -0.080 nan 8.280 nan 0.000 0.551 51 R N -0.791 119.676 120.500 -0.054 0.000 2.189 51 R HA -0.092 4.221 4.340 -0.045 0.000 0.223 51 R C 1.268 177.202 176.300 -0.610 0.000 1.092 51 R CA 1.234 57.138 56.100 -0.327 0.000 0.989 51 R CB -0.151 29.882 30.300 -0.445 0.000 0.876 51 R HN 0.510 nan 8.270 nan 0.000 0.457 52 H N -2.152 116.672 119.070 -0.410 0.000 2.501 52 H HA 0.207 4.736 4.556 -0.045 0.000 0.281 52 H C -0.127 174.545 175.328 -1.092 0.000 0.988 52 H CA 0.499 56.045 56.048 -0.837 0.000 1.232 52 H CB 0.730 29.842 29.762 -1.084 0.000 1.455 52 H HN -0.027 nan 8.280 nan 0.000 0.501 53 F N 0.517 120.304 119.950 -0.272 0.000 2.581 53 F HA 0.159 4.659 4.527 -0.045 0.000 0.311 53 F C 1.257 177.097 175.800 0.068 0.000 1.113 53 F CA -0.765 57.118 58.000 -0.195 0.000 0.935 53 F CB 1.895 40.662 39.000 -0.387 0.000 1.232 53 F HN -0.111 nan 8.300 nan 0.000 0.445 54 S N -0.314 115.604 115.700 0.364 0.000 2.428 54 S HA 0.010 4.453 4.470 -0.045 0.000 0.230 54 S C 0.001 174.936 174.600 0.558 0.000 1.014 54 S CA 1.307 59.758 58.200 0.418 0.000 0.957 54 S CB -0.608 62.736 63.200 0.240 0.000 0.784 54 S HN 0.775 nan 8.310 nan 0.000 0.499 55 D N -1.868 118.864 120.400 0.553 0.000 2.692 55 D HA 0.337 4.950 4.640 -0.045 0.000 0.303 55 D C 0.649 177.261 176.300 0.521 0.000 1.278 55 D CA -0.826 53.485 54.000 0.518 0.000 0.852 55 D CB -0.103 40.879 40.800 0.304 0.000 1.375 55 D HN -0.168 nan 8.370 nan 0.000 0.453 56 M N 0.057 119.854 119.600 0.329 0.000 2.159 56 M HA -0.051 4.402 4.480 -0.045 0.000 0.263 56 M C 0.835 177.386 176.300 0.419 0.000 1.063 56 M CA 1.410 56.901 55.300 0.318 0.000 1.110 56 M CB -1.041 31.595 32.600 0.061 0.000 1.374 56 M HN 0.517 nan 8.290 nan 0.000 0.411 57 D N 0.316 120.906 120.400 0.316 0.000 2.133 57 D HA -0.186 4.427 4.640 -0.045 0.000 0.192 57 D C 2.123 178.499 176.300 0.127 0.000 1.001 57 D CA 1.228 55.364 54.000 0.226 0.000 0.844 57 D CB -0.001 40.897 40.800 0.164 0.000 0.944 57 D HN 0.277 nan 8.370 nan 0.000 0.447 58 Q N -0.311 119.584 119.800 0.158 0.000 2.124 58 Q HA -0.121 4.192 4.340 -0.045 0.000 0.202 58 Q C 2.307 178.267 176.000 -0.067 0.000 0.977 58 Q CA 0.476 56.360 55.803 0.136 0.000 0.850 58 Q CB -0.662 28.248 28.738 0.286 0.000 0.901 58 Q HN 0.338 nan 8.270 nan 0.000 0.429 59 L N 0.586 121.600 121.223 -0.349 0.000 2.012 59 L HA -0.056 4.257 4.340 -0.045 0.000 0.210 59 L C 2.080 178.726 176.870 -0.373 0.000 1.073 59 L CA 2.508 56.859 54.840 -0.815 0.000 0.748 59 L CB -1.194 40.534 42.059 -0.551 0.000 0.891 59 L HN 0.202 nan 8.230 nan 0.000 0.431 60 G N -0.519 108.099 108.800 -0.304 0.000 2.422 60 G HA2 -0.211 3.722 3.960 -0.045 0.000 0.218 60 G HA3 -0.211 3.722 3.960 -0.045 0.000 0.218 60 G C 1.607 176.348 174.900 -0.265 0.000 1.146 60 G CA 1.011 45.686 45.100 -0.708 0.000 0.769 60 G HN 0.465 nan 8.290 nan 0.000 0.547 61 L N 0.626 121.765 121.223 -0.140 0.000 2.083 61 L HA -0.024 4.290 4.340 -0.045 0.000 0.209 61 L C 3.347 180.202 176.870 -0.026 0.000 1.083 61 L CA 0.951 55.764 54.840 -0.044 0.000 0.752 61 L CB -0.338 41.725 42.059 0.006 0.000 0.899 61 L HN 0.286 nan 8.230 nan 0.000 0.433 62 A N 0.057 122.852 122.820 -0.040 0.000 1.969 62 A HA -0.115 4.178 4.320 -0.045 0.000 0.218 62 A C 2.249 179.806 177.584 -0.045 0.000 1.169 62 A CA 1.202 53.248 52.037 0.014 0.000 0.635 62 A CB -0.567 18.511 19.000 0.129 0.000 0.810 62 A HN 0.367 nan 8.150 nan 0.000 0.445 63 L N -0.624 120.502 121.223 -0.161 0.000 2.093 63 L HA -0.137 4.176 4.340 -0.045 0.000 0.208 63 L C 2.459 179.276 176.870 -0.088 0.000 1.085 63 L CA 0.899 55.596 54.840 -0.239 0.000 0.755 63 L CB -0.575 41.087 42.059 -0.661 0.000 0.904 63 L HN 0.239 nan 8.230 nan 0.000 0.435 64 V N 0.189 120.121 119.914 0.031 0.000 2.307 64 V HA -0.244 3.850 4.120 -0.045 0.000 0.245 64 V C 2.781 178.881 176.094 0.010 0.000 1.045 64 V CA 1.727 64.070 62.300 0.072 0.000 1.024 64 V CB -0.926 30.931 31.823 0.057 0.000 0.651 64 V HN 0.464 nan 8.190 nan 0.000 0.449 65 A N -0.629 122.196 122.820 0.008 0.000 2.024 65 A HA -0.264 4.029 4.320 -0.045 0.000 0.220 65 A C 2.175 179.768 177.584 0.015 0.000 1.164 65 A CA 1.870 53.916 52.037 0.015 0.000 0.643 65 A CB -0.502 18.515 19.000 0.028 0.000 0.806 65 A HN 0.627 nan 8.150 nan 0.000 0.451 66 E N -0.386 119.817 120.200 0.004 0.000 2.085 66 E HA -0.156 4.167 4.350 -0.045 0.000 0.194 66 E C 1.909 178.513 176.600 0.005 0.000 0.994 66 E CA 1.512 57.914 56.400 0.003 0.000 0.801 66 E CB -0.229 29.457 29.700 -0.024 0.000 0.743 66 E HN 0.474 nan 8.360 nan 0.000 0.453 67 V N 1.056 120.962 119.914 -0.012 0.000 2.515 67 V HA -0.229 3.864 4.120 -0.045 0.000 0.250 67 V C 1.852 177.991 176.094 0.075 0.000 1.058 67 V CA 1.905 64.213 62.300 0.014 0.000 1.064 67 V CB -0.503 31.277 31.823 -0.072 0.000 0.675 67 V HN 0.232 nan 8.190 nan 0.000 0.461 68 D N 0.201 120.626 120.400 0.041 0.000 2.182 68 D HA -0.161 4.452 4.640 -0.045 0.000 0.201 68 D C 1.968 178.290 176.300 0.037 0.000 0.986 68 D CA 1.043 55.065 54.000 0.037 0.000 0.847 68 D CB 0.100 40.912 40.800 0.020 0.000 0.942 68 D HN 0.400 nan 8.370 nan 0.000 0.467 69 E N -1.151 119.073 120.200 0.040 0.000 2.498 69 E HA 0.088 4.412 4.350 -0.045 0.000 0.203 69 E C 1.297 177.925 176.600 0.046 0.000 1.013 69 E CA 0.336 56.757 56.400 0.035 0.000 0.927 69 E CB 0.881 30.599 29.700 0.031 0.000 1.012 69 E HN 0.479 nan 8.360 nan 0.000 0.482 70 T N -1.739 112.860 114.554 0.075 0.000 3.518 70 T HA 0.055 4.378 4.350 -0.045 0.000 0.211 70 T C 1.690 176.483 174.700 0.154 0.000 0.940 70 T CA -0.234 61.927 62.100 0.102 0.000 1.307 70 T CB -0.786 68.150 68.868 0.114 0.000 1.392 70 T HN -0.008 nan 8.240 nan 0.000 0.382 71 F N 2.461 122.447 119.950 0.060 0.000 2.095 71 F HA 0.080 4.582 4.527 -0.041 0.000 0.298 71 F C 2.777 178.627 175.800 0.083 0.000 1.104 71 F CA 1.549 59.614 58.000 0.108 0.000 1.232 71 F CB -0.342 38.767 39.000 0.182 0.000 0.987 71 F HN 0.058 nan 8.300 nan 0.000 0.475 72 R N 0.147 120.641 120.500 -0.010 0.000 2.103 72 R HA -0.194 4.119 4.340 -0.045 0.000 0.242 72 R C 2.278 178.487 176.300 -0.151 0.000 1.142 72 R CA 1.458 57.482 56.100 -0.126 0.000 0.960 72 R CB -0.665 29.630 30.300 -0.007 0.000 0.858 72 R HN 0.410 nan 8.270 nan 0.000 0.439 73 A N -0.090 122.682 122.820 -0.080 0.000 1.968 73 A HA -0.120 4.173 4.320 -0.045 0.000 0.217 73 A C 2.126 179.661 177.584 -0.082 0.000 1.169 73 A CA 1.770 53.770 52.037 -0.062 0.000 0.638 73 A CB -0.659 18.328 19.000 -0.022 0.000 0.812 73 A HN 0.626 nan 8.150 nan 0.000 0.446 74 T N -1.677 112.814 114.554 -0.105 0.000 2.904 74 T HA -0.007 4.316 4.350 -0.045 0.000 0.267 74 T C 1.812 176.433 174.700 -0.132 0.000 1.059 74 T CA 1.253 63.300 62.100 -0.088 0.000 1.137 74 T CB -0.495 68.353 68.868 -0.034 0.000 0.879 74 T HN 0.288 nan 8.240 nan 0.000 0.467 75 L N 0.061 121.132 121.223 -0.253 0.000 2.056 75 L HA 0.066 4.379 4.340 -0.045 0.000 0.207 75 L C 3.176 179.975 176.870 -0.118 0.000 1.078 75 L CA 1.243 55.954 54.840 -0.215 0.000 0.749 75 L CB -0.434 41.429 42.059 -0.328 0.000 0.901 75 L HN 0.207 nan 8.230 nan 0.000 0.433 76 R N 0.521 120.954 120.500 -0.111 0.000 2.075 76 R HA -0.112 4.201 4.340 -0.045 0.000 0.232 76 R C 2.279 178.552 176.300 -0.045 0.000 1.126 76 R CA 1.597 57.658 56.100 -0.065 0.000 0.963 76 R CB -0.559 29.706 30.300 -0.058 0.000 0.858 76 R HN 0.307 nan 8.270 nan 0.000 0.435 77 A N -0.287 122.506 122.820 -0.045 0.000 1.883 77 A HA -0.142 4.152 4.320 -0.045 0.000 0.217 77 A C 2.280 179.852 177.584 -0.020 0.000 1.186 77 A CA 1.764 53.784 52.037 -0.027 0.000 0.624 77 A CB -1.018 17.969 19.000 -0.022 0.000 0.822 77 A HN 0.244 nan 8.150 nan 0.000 0.444 78 V N -0.171 119.730 119.914 -0.023 0.000 3.078 78 V HA -0.151 3.942 4.120 -0.045 0.000 0.265 78 V C 2.326 178.416 176.094 -0.006 0.000 1.122 78 V CA 1.830 64.124 62.300 -0.011 0.000 1.141 78 V CB -0.821 30.997 31.823 -0.007 0.000 0.735 78 V HN 0.574 nan 8.190 nan 0.000 0.498 79 R N -1.071 119.423 120.500 -0.011 0.000 2.240 79 R HA 0.019 4.332 4.340 -0.045 0.000 0.203 79 R C 2.305 178.603 176.300 -0.003 0.000 1.011 79 R CA 0.369 56.466 56.100 -0.005 0.000 1.007 79 R CB -0.099 30.196 30.300 -0.007 0.000 0.911 79 R HN 0.273 nan 8.270 nan 0.000 0.468 80 R N 0.756 121.253 120.500 -0.005 0.000 2.073 80 R HA 0.002 4.315 4.340 -0.045 0.000 0.229 80 R C 1.582 177.882 176.300 -0.001 0.000 1.120 80 R CA 1.369 57.467 56.100 -0.003 0.000 0.967 80 R CB -0.381 29.916 30.300 -0.005 0.000 0.862 80 R HN 0.242 nan 8.270 nan 0.000 0.436 81 N N 0.542 119.242 118.700 0.001 0.000 2.083 81 N HA -0.076 4.637 4.740 -0.045 0.000 0.190 81 N C 0.474 175.987 175.510 0.005 0.000 1.047 81 N CA 0.910 53.962 53.050 0.003 0.000 0.845 81 N CB -0.402 38.087 38.487 0.004 0.000 1.025 81 N HN 0.182 nan 8.380 nan 0.000 0.428 87 G N 0.012 108.824 108.800 0.021 0.000 3.453 87 G HA2 0.408 4.341 3.960 -0.045 0.000 0.263 87 G HA3 0.408 4.341 3.960 -0.045 0.000 0.263 87 G C 1.174 176.086 174.900 0.020 0.000 1.060 87 G CA 0.405 45.517 45.100 0.019 0.000 0.793 87 G HN 0.374 nan 8.290 nan 0.000 0.532 88 L N 0.730 121.966 121.223 0.022 0.000 2.141 88 L HA 0.217 4.530 4.340 -0.045 0.000 0.209 88 L C 2.503 179.389 176.870 0.027 0.000 1.094 88 L CA 1.146 56.000 54.840 0.023 0.000 0.763 88 L CB -0.611 41.463 42.059 0.024 0.000 0.908 88 L HN 0.229 nan 8.230 nan 0.000 0.437 89 I N -0.339 120.249 120.570 0.029 0.000 2.113 89 I HA -0.325 3.819 4.170 -0.045 0.000 0.238 89 I C 2.181 178.315 176.117 0.028 0.000 1.070 89 I CA 1.505 62.823 61.300 0.030 0.000 1.332 89 I CB -0.396 37.622 38.000 0.030 0.000 1.044 89 I HN 0.221 nan 8.210 nan 0.000 0.402 90 D N 1.052 121.464 120.400 0.021 0.000 2.116 90 D HA -0.220 4.393 4.640 -0.045 0.000 0.193 90 D C 2.216 178.535 176.300 0.032 0.000 0.998 90 D CA 1.830 55.841 54.000 0.019 0.000 0.836 90 D CB -0.351 40.456 40.800 0.011 0.000 0.951 90 D HN 0.412 nan 8.370 nan 0.000 0.449 91 A N 0.723 123.562 122.820 0.031 0.000 1.902 91 A HA -0.145 4.149 4.320 -0.045 0.000 0.217 91 A C 2.490 180.104 177.584 0.051 0.000 1.181 91 A CA 1.883 53.941 52.037 0.036 0.000 0.623 91 A CB -0.493 18.523 19.000 0.026 0.000 0.818 91 A HN 0.173 nan 8.150 nan 0.000 0.443 92 S N -0.410 115.319 115.700 0.049 0.000 2.368 92 S HA -0.109 4.334 4.470 -0.045 0.000 0.224 92 S C 1.893 176.563 174.600 0.117 0.000 1.029 92 S CA 1.340 59.578 58.200 0.064 0.000 0.988 92 S CB -0.458 62.765 63.200 0.039 0.000 0.838 92 S HN 0.343 nan 8.310 nan 0.000 0.462 93 V N 1.958 121.931 119.914 0.100 0.000 2.295 93 V HA -0.169 3.924 4.120 -0.045 0.000 0.246 93 V C 2.538 178.734 176.094 0.170 0.000 1.049 93 V CA 1.878 64.261 62.300 0.139 0.000 1.024 93 V CB -0.613 31.259 31.823 0.082 0.000 0.648 93 V HN 0.267 nan 8.190 nan 0.000 0.447 94 R N 0.185 120.748 120.500 0.105 0.000 2.105 94 R HA -0.115 4.198 4.340 -0.045 0.000 0.239 94 R C 2.018 178.378 176.300 0.099 0.000 1.135 94 R CA 1.758 57.906 56.100 0.079 0.000 0.967 94 R CB -0.682 29.649 30.300 0.051 0.000 0.861 94 R HN 0.532 nan 8.270 nan 0.000 0.442 95 I N -0.436 120.218 120.570 0.140 0.000 2.226 95 I HA -0.251 3.892 4.170 -0.045 0.000 0.245 95 I C 1.894 178.200 176.117 0.316 0.000 1.100 95 I CA 1.115 62.527 61.300 0.187 0.000 1.374 95 I CB -0.298 37.790 38.000 0.146 0.000 1.057 95 I HN 0.166 nan 8.210 nan 0.000 0.413 96 F N 1.243 121.316 119.950 0.205 0.000 2.051 96 F HA -0.251 4.250 4.527 -0.043 0.000 0.296 96 F C 2.177 177.915 175.800 -0.104 0.000 1.122 96 F CA 1.599 59.679 58.000 0.134 0.000 1.201 96 F CB -0.416 38.669 39.000 0.142 0.000 0.978 96 F HN -0.130 nan 8.300 nan 0.000 0.472 97 L N 0.954 122.115 121.223 -0.103 0.000 1.997 97 L HA -0.290 4.023 4.340 -0.045 0.000 0.216 97 L C 2.213 178.928 176.870 -0.258 0.000 1.074 97 L CA 2.036 56.736 54.840 -0.234 0.000 0.763 97 L CB -1.486 40.547 42.059 -0.043 0.000 0.890 97 L HN 0.170 nan 8.230 nan 0.000 0.434 98 D N -0.799 119.527 120.400 -0.123 0.000 2.123 98 D HA -0.176 4.437 4.640 -0.045 0.000 0.196 98 D C 2.180 178.399 176.300 -0.134 0.000 0.992 98 D CA 1.559 55.506 54.000 -0.088 0.000 0.833 98 D CB -0.137 40.660 40.800 -0.006 0.000 0.954 98 D HN 0.380 nan 8.370 nan 0.000 0.455 99 A N 0.371 123.080 122.820 -0.185 0.000 1.930 99 A HA -0.106 4.188 4.320 -0.045 0.000 0.217 99 A C 2.520 179.843 177.584 -0.435 0.000 1.175 99 A CA 1.055 52.973 52.037 -0.197 0.000 0.627 99 A CB -0.654 18.258 19.000 -0.147 0.000 0.815 99 A HN 0.145 nan 8.150 nan 0.000 0.443 100 V N -0.022 119.366 119.914 -0.876 0.000 2.343 100 V HA -0.196 3.898 4.120 -0.045 0.000 0.247 100 V C 2.805 178.710 176.094 -0.315 0.000 1.051 100 V CA 2.016 63.841 62.300 -0.792 0.000 1.036 100 V CB -1.426 29.817 31.823 -0.966 0.000 0.654 100 V HN 0.605 nan 8.190 nan 0.000 0.451 101 G N -0.460 108.191 108.800 -0.248 0.000 2.421 101 G HA2 -0.175 3.758 3.960 -0.045 0.000 0.216 101 G HA3 -0.175 3.758 3.960 -0.045 0.000 0.216 101 G C 1.651 176.510 174.900 -0.069 0.000 1.171 101 G CA 0.919 45.943 45.100 -0.128 0.000 0.775 101 G HN 0.624 nan 8.290 nan 0.000 0.543 102 A N 0.020 122.806 122.820 -0.056 0.000 2.167 102 A HA 0.151 4.444 4.320 -0.045 0.000 0.214 102 A C 1.202 178.797 177.584 0.018 0.000 1.151 102 A CA 0.694 52.724 52.037 -0.012 0.000 0.735 102 A CB 0.041 19.041 19.000 -0.000 0.000 0.802 102 A HN 0.355 nan 8.150 nan 0.000 0.467 103 N N -0.826 117.898 118.700 0.041 0.000 2.646 103 N HA 0.114 4.828 4.740 -0.045 0.000 0.296 103 N C 0.572 176.176 175.510 0.156 0.000 1.886 103 N CA -0.269 52.843 53.050 0.103 0.000 0.855 103 N CB 0.526 39.109 38.487 0.161 0.000 1.336 103 N HN 0.350 nan 8.380 nan 0.000 0.496 104 R N 0.740 121.287 120.500 0.078 0.000 2.083 104 R HA -0.097 4.216 4.340 -0.045 0.000 0.237 104 R C 1.965 178.341 176.300 0.127 0.000 1.137 104 R CA 1.618 57.764 56.100 0.076 0.000 0.951 104 R CB -0.032 30.282 30.300 0.022 0.000 0.851 104 R HN 0.184 nan 8.270 nan 0.000 0.434 105 S N 0.336 116.093 115.700 0.094 0.000 2.370 105 S HA -0.240 4.204 4.470 -0.045 0.000 0.226 105 S C 1.967 176.648 174.600 0.135 0.000 1.033 105 S CA 1.828 60.086 58.200 0.095 0.000 1.011 105 S CB -0.191 63.042 63.200 0.056 0.000 0.852 105 S HN 0.501 nan 8.310 nan 0.000 0.457 106 Q N -0.936 118.920 119.800 0.094 0.000 2.084 106 Q HA -0.134 4.179 4.340 -0.045 0.000 0.202 106 Q C 1.810 177.853 176.000 0.072 0.000 0.978 106 Q CA 1.777 57.607 55.803 0.044 0.000 0.844 106 Q CB -0.335 28.356 28.738 -0.077 0.000 0.898 106 Q HN 0.660 nan 8.270 nan 0.000 0.426 107 F N 0.132 120.130 119.950 0.080 0.000 2.146 107 F HA -0.183 4.316 4.527 -0.047 0.000 0.298 107 F C 1.959 177.851 175.800 0.154 0.000 1.096 107 F CA 0.628 58.690 58.000 0.104 0.000 1.275 107 F CB -0.134 38.863 39.000 -0.004 0.000 1.008 107 F HN 0.136 nan 8.300 nan 0.000 0.480 108 L N -0.875 120.517 121.223 0.282 0.000 2.046 108 L HA -0.228 4.085 4.340 -0.045 0.000 0.208 108 L C 2.228 179.208 176.870 0.183 0.000 1.077 108 L CA 1.527 56.480 54.840 0.188 0.000 0.747 108 L CB -1.535 40.608 42.059 0.141 0.000 0.896 108 L HN 0.160 nan 8.230 nan 0.000 0.432 109 F N -0.074 119.914 119.950 0.064 0.000 2.065 109 F HA -0.271 4.229 4.527 -0.045 0.000 0.298 109 F C 2.234 178.050 175.800 0.027 0.000 1.112 109 F CA 1.681 59.703 58.000 0.036 0.000 1.212 109 F CB -0.407 38.592 39.000 -0.002 0.000 0.975 109 F HN -0.018 nan 8.300 nan 0.000 0.476 110 L N 0.043 121.241 121.223 -0.041 0.000 2.042 110 L HA -0.217 4.096 4.340 -0.045 0.000 0.210 110 L C 2.840 179.710 176.870 -0.000 0.000 1.076 110 L CA 1.320 56.081 54.840 -0.132 0.000 0.749 110 L CB -1.232 40.834 42.059 0.010 0.000 0.893 110 L HN 0.323 nan 8.230 nan 0.000 0.432 111 A N -0.230 122.688 122.820 0.163 0.000 1.872 111 A HA -0.206 4.087 4.320 -0.045 0.000 0.214 111 A C 2.457 180.039 177.584 -0.004 0.000 1.187 111 A CA 1.517 53.608 52.037 0.090 0.000 0.614 111 A CB -0.525 18.442 19.000 -0.055 0.000 0.826 111 A HN 0.313 nan 8.150 nan 0.000 0.442 112 R N -0.431 120.077 120.500 0.013 0.000 2.075 112 R HA -0.113 4.200 4.340 -0.045 0.000 0.232 112 R C 1.327 177.619 176.300 -0.013 0.000 1.126 112 R CA 1.508 57.653 56.100 0.076 0.000 0.963 112 R CB -0.159 30.183 30.300 0.071 0.000 0.858 112 R HN 0.362 nan 8.270 nan 0.000 0.435 113 E N 0.861 120.924 120.200 -0.228 0.000 2.478 113 E HA -0.124 4.199 4.350 -0.045 0.000 0.198 113 E C 1.736 178.165 176.600 -0.285 0.000 1.046 113 E CA 0.546 56.774 56.400 -0.287 0.000 0.870 113 E CB 0.015 29.352 29.700 -0.605 0.000 0.818 113 E HN 0.513 nan 8.360 nan 0.000 0.527 114 Q N -0.562 119.014 119.800 -0.372 0.000 2.234 114 Q HA -0.159 4.154 4.340 -0.045 0.000 0.206 114 Q C 0.593 176.279 176.000 -0.523 0.000 0.980 114 Q CA 1.226 56.721 55.803 -0.513 0.000 0.869 114 Q CB -0.131 28.138 28.738 -0.782 0.000 0.912 114 Q HN 0.483 nan 8.270 nan 0.000 0.436 115 Y N -1.071 119.204 120.300 -0.042 0.000 2.636 115 Y HA 0.345 4.868 4.550 -0.044 0.000 0.260 115 Y C 1.052 176.943 175.900 -0.016 0.000 1.177 115 Y CA -0.760 57.326 58.100 -0.023 0.000 1.209 115 Y CB 0.506 38.954 38.460 -0.021 0.000 1.166 115 Y HN -0.037 nan 8.280 nan 0.000 0.531 116 G N -0.198 108.636 108.800 0.058 0.000 2.543 116 G HA2 0.377 4.310 3.960 -0.045 0.000 0.290 116 G HA3 0.377 4.310 3.960 -0.045 0.000 0.290 116 G C 1.012 175.945 174.900 0.055 0.000 1.310 116 G CA -0.154 44.982 45.100 0.061 0.000 1.025 116 G HN 0.291 nan 8.290 nan 0.000 0.502 117 G N -1.226 107.615 108.800 0.068 0.000 2.880 117 G HA2 0.214 4.148 3.960 -0.045 0.000 0.209 117 G HA3 0.214 4.148 3.960 -0.045 0.000 0.209 117 G C 0.800 175.735 174.900 0.058 0.000 1.157 117 G CA 0.807 45.943 45.100 0.060 0.000 0.779 117 G HN 0.704 nan 8.290 nan 0.000 0.539 118 S N 0.464 116.201 115.700 0.062 0.000 2.422 118 S HA 0.297 4.740 4.470 -0.045 0.000 0.298 118 S C 1.268 175.880 174.600 0.020 0.000 1.118 118 S CA -0.819 57.414 58.200 0.056 0.000 1.083 118 S CB 1.039 64.288 63.200 0.083 0.000 0.971 118 S HN 0.103 nan 8.310 nan 0.000 0.478 119 L N 8.126 129.363 121.223 0.023 0.000 1.994 119 L HA 0.184 4.497 4.340 -0.045 0.000 0.208 119 L C -1.145 175.726 176.870 0.001 0.000 1.071 119 L CA 1.969 56.815 54.840 0.009 0.000 0.745 119 L CB -1.434 40.635 42.059 0.016 0.000 0.892 119 L HN 0.467 nan 8.230 nan 0.000 0.431 120 P HA -0.186 nan 4.420 nan 0.000 0.216 120 P C 2.098 179.388 177.300 -0.017 0.000 1.153 120 P CA 1.870 64.973 63.100 0.006 0.000 0.858 120 P CB -0.058 31.657 31.700 0.025 0.000 0.789 121 I N -1.256 119.296 120.570 -0.030 0.000 2.315 121 I HA -0.214 3.929 4.170 -0.045 0.000 0.248 121 I C 2.536 178.588 176.117 -0.108 0.000 1.117 121 I CA 1.285 62.538 61.300 -0.078 0.000 1.404 121 I CB -0.392 37.542 38.000 -0.110 0.000 1.071 121 I HN -0.123 nan 8.210 nan 0.000 0.419 122 R N 0.457 120.903 120.500 -0.089 0.000 2.081 122 R HA -0.198 4.115 4.340 -0.045 0.000 0.235 122 R C 2.275 178.527 176.300 -0.081 0.000 1.131 122 R CA 1.430 57.469 56.100 -0.102 0.000 0.960 122 R CB -0.352 29.903 30.300 -0.075 0.000 0.856 122 R HN 0.512 nan 8.270 nan 0.000 0.436 123 Q N -0.114 119.655 119.800 -0.052 0.000 2.079 123 Q HA -0.052 4.261 4.340 -0.045 0.000 0.200 123 Q C 2.186 178.161 176.000 -0.041 0.000 0.974 123 Q CA 1.365 57.146 55.803 -0.037 0.000 0.840 123 Q CB -0.058 28.668 28.738 -0.019 0.000 0.898 123 Q HN 0.345 nan 8.270 nan 0.000 0.430 124 A N 0.835 123.629 122.820 -0.044 0.000 1.930 124 A HA -0.146 4.147 4.320 -0.045 0.000 0.217 124 A C 2.012 179.562 177.584 -0.057 0.000 1.175 124 A CA 1.018 53.031 52.037 -0.040 0.000 0.627 124 A CB -0.525 18.456 19.000 -0.031 0.000 0.815 124 A HN 0.284 nan 8.150 nan 0.000 0.443 125 I N -0.261 120.256 120.570 -0.088 0.000 2.252 125 I HA -0.243 3.900 4.170 -0.045 0.000 0.245 125 I C 2.969 179.032 176.117 -0.090 0.000 1.102 125 I CA 0.930 62.165 61.300 -0.108 0.000 1.385 125 I CB -0.370 37.534 38.000 -0.160 0.000 1.064 125 I HN 0.341 nan 8.210 nan 0.000 0.414 126 A N 0.378 123.153 122.820 -0.076 0.000 1.883 126 A HA -0.230 4.063 4.320 -0.045 0.000 0.217 126 A C 2.506 180.064 177.584 -0.044 0.000 1.186 126 A CA 2.428 54.432 52.037 -0.055 0.000 0.624 126 A CB -0.864 18.111 19.000 -0.043 0.000 0.822 126 A HN 0.395 nan 8.150 nan 0.000 0.444 127 S N -0.521 115.156 115.700 -0.037 0.000 2.356 127 S HA -0.160 4.283 4.470 -0.045 0.000 0.223 127 S C 1.882 176.463 174.600 -0.031 0.000 1.032 127 S CA 1.455 59.639 58.200 -0.027 0.000 1.005 127 S CB -0.531 62.658 63.200 -0.019 0.000 0.867 127 S HN 0.509 nan 8.310 nan 0.000 0.449 128 L N 2.165 123.363 121.223 -0.042 0.000 2.013 128 L HA -0.108 4.205 4.340 -0.045 0.000 0.212 128 L C 2.274 179.108 176.870 -0.060 0.000 1.073 128 L CA 1.794 56.606 54.840 -0.045 0.000 0.753 128 L CB -0.551 41.474 42.059 -0.058 0.000 0.890 128 L HN 0.136 nan 8.230 nan 0.000 0.432 129 R N -1.116 119.330 120.500 -0.090 0.000 2.091 129 R HA -0.225 4.088 4.340 -0.045 0.000 0.238 129 R C 2.343 178.611 176.300 -0.054 0.000 1.136 129 R CA 1.682 57.719 56.100 -0.105 0.000 0.959 129 R CB -0.362 29.873 30.300 -0.108 0.000 0.856 129 R HN 0.435 nan 8.270 nan 0.000 0.437 130 Q N 0.697 120.476 119.800 -0.035 0.000 2.119 130 Q HA -0.083 4.230 4.340 -0.045 0.000 0.201 130 Q C 1.842 177.834 176.000 -0.013 0.000 0.972 130 Q CA 1.540 57.334 55.803 -0.016 0.000 0.847 130 Q CB 0.038 28.770 28.738 -0.009 0.000 0.903 130 Q HN 0.184 nan 8.270 nan 0.000 0.433 131 R N -0.463 120.027 120.500 -0.017 0.000 2.081 131 R HA -0.065 4.249 4.340 -0.045 0.000 0.235 131 R C 2.294 178.584 176.300 -0.015 0.000 1.131 131 R CA 1.514 57.606 56.100 -0.013 0.000 0.960 131 R CB -0.386 29.907 30.300 -0.012 0.000 0.856 131 R HN 0.338 nan 8.270 nan 0.000 0.436 132 I N 0.153 120.710 120.570 -0.021 0.000 2.226 132 I HA -0.261 3.882 4.170 -0.045 0.000 0.245 132 I C 2.086 178.193 176.117 -0.018 0.000 1.100 132 I CA 1.405 62.690 61.300 -0.025 0.000 1.374 132 I CB -0.359 37.629 38.000 -0.019 0.000 1.057 132 I HN 0.174 nan 8.210 nan 0.000 0.413 133 T N 0.013 114.560 114.554 -0.012 0.000 2.746 133 T HA -0.167 4.156 4.350 -0.045 0.000 0.267 133 T C 1.489 176.199 174.700 0.015 0.000 1.039 133 T CA 1.517 63.620 62.100 0.005 0.000 1.142 133 T CB -0.316 68.557 68.868 0.008 0.000 0.866 133 T HN 0.303 nan 8.240 nan 0.000 0.444 134 D N 1.394 121.799 120.400 0.009 0.000 2.117 134 D HA -0.093 4.520 4.640 -0.045 0.000 0.197 134 D C 1.934 178.239 176.300 0.007 0.000 0.987 134 D CA 0.943 54.950 54.000 0.011 0.000 0.829 134 D CB -0.419 40.384 40.800 0.005 0.000 0.961 134 D HN 0.328 nan 8.370 nan 0.000 0.460 135 D N 0.180 120.578 120.400 -0.003 0.000 2.117 135 D HA -0.120 4.493 4.640 -0.045 0.000 0.197 135 D C 2.167 178.466 176.300 -0.001 0.000 0.987 135 D CA 0.332 54.327 54.000 -0.009 0.000 0.829 135 D CB -0.299 40.486 40.800 -0.024 0.000 0.961 135 D HN 0.151 nan 8.370 nan 0.000 0.460 136 L N 1.030 122.257 121.223 0.007 0.000 2.027 136 L HA -0.015 4.299 4.340 -0.045 0.000 0.206 136 L C 2.172 179.069 176.870 0.045 0.000 1.074 136 L CA 1.771 56.627 54.840 0.026 0.000 0.745 136 L CB -0.925 41.155 42.059 0.035 0.000 0.898 136 L HN -0.024 nan 8.230 nan 0.000 0.433 137 A N -0.302 122.549 122.820 0.052 0.000 1.917 137 A HA -0.210 4.083 4.320 -0.045 0.000 0.219 137 A C 2.447 180.044 177.584 0.023 0.000 1.182 137 A CA 2.277 54.347 52.037 0.055 0.000 0.633 137 A CB -1.281 17.752 19.000 0.056 0.000 0.819 137 A HN 0.613 nan 8.150 nan 0.000 0.448 138 A N -0.336 122.492 122.820 0.013 0.000 1.898 138 A HA -0.148 4.145 4.320 -0.045 0.000 0.216 138 A C 1.789 179.371 177.584 -0.003 0.000 1.181 138 A CA 1.795 53.832 52.037 0.001 0.000 0.620 138 A CB -0.576 18.423 19.000 -0.002 0.000 0.819 138 A HN 0.448 nan 8.150 nan 0.000 0.442 139 D N 0.097 120.497 120.400 0.001 0.000 2.178 139 D HA -0.105 4.508 4.640 -0.045 0.000 0.201 139 D C 1.881 178.179 176.300 -0.002 0.000 0.980 139 D CA 0.917 54.917 54.000 -0.001 0.000 0.842 139 D CB -0.279 40.522 40.800 0.001 0.000 0.948 139 D HN 0.462 nan 8.370 nan 0.000 0.472 140 L N 0.399 121.624 121.223 0.003 0.000 2.141 140 L HA -0.091 4.222 4.340 -0.045 0.000 0.209 140 L C 2.487 179.329 176.870 -0.047 0.000 1.094 140 L CA 0.890 55.720 54.840 -0.017 0.000 0.763 140 L CB -0.326 41.726 42.059 -0.011 0.000 0.908 140 L HN -0.029 nan 8.230 nan 0.000 0.437 141 A N 0.133 122.929 122.820 -0.040 0.000 1.873 141 A HA -0.152 4.141 4.320 -0.045 0.000 0.215 141 A C 2.271 179.834 177.584 -0.035 0.000 1.186 141 A CA 1.253 53.262 52.037 -0.046 0.000 0.616 141 A CB -0.646 18.332 19.000 -0.037 0.000 0.823 141 A HN 0.303 nan 8.150 nan 0.000 0.442 142 L N -0.609 120.600 121.223 -0.023 0.000 1.989 142 L HA -0.190 4.123 4.340 -0.045 0.000 0.211 142 L C 2.536 179.396 176.870 -0.018 0.000 1.071 142 L CA 1.384 56.213 54.840 -0.018 0.000 0.749 142 L CB -0.471 41.580 42.059 -0.013 0.000 0.890 142 L HN 0.392 nan 8.230 nan 0.000 0.431 143 L N -0.856 120.357 121.223 -0.017 0.000 2.265 143 L HA -0.190 4.123 4.340 -0.045 0.000 0.215 143 L C 1.172 178.030 176.870 -0.021 0.000 1.117 143 L CA 0.559 55.390 54.840 -0.015 0.000 0.782 143 L CB -0.554 41.500 42.059 -0.009 0.000 0.914 143 L HN 0.504 nan 8.230 nan 0.000 0.441 144 N N 0.173 118.853 118.700 -0.032 0.000 2.708 144 N HA -0.210 4.503 4.740 -0.045 0.000 0.249 144 N C 0.734 176.226 175.510 -0.029 0.000 1.097 144 N CA 0.315 53.343 53.050 -0.036 0.000 0.710 144 N CB -0.183 38.288 38.487 -0.026 0.000 1.032 144 N HN 0.310 nan 8.380 nan 0.000 0.551 145 K N -0.075 120.305 120.400 -0.033 0.000 2.404 145 K HA 0.174 4.467 4.320 -0.045 0.000 0.194 145 K C 0.575 177.164 176.600 -0.018 0.000 1.023 145 K CA 0.339 56.614 56.287 -0.020 0.000 1.094 145 K CB 0.298 32.790 32.500 -0.014 0.000 0.841 145 K HN 0.420 nan 8.250 nan 0.000 0.523 146 M N 1.299 120.857 119.600 -0.069 0.000 2.944 146 M HA 0.170 4.623 4.480 -0.045 0.000 0.235 146 M C -2.046 174.143 176.300 -0.185 0.000 1.188 146 M CA -1.467 53.763 55.300 -0.117 0.000 0.688 146 M CB 1.371 33.780 32.600 -0.318 0.000 1.406 146 M HN -0.249 nan 8.290 nan 0.000 0.479 147 P HA -0.127 nan 4.420 nan 0.000 0.234 147 P C 0.896 178.183 177.300 -0.023 0.000 1.167 147 P CA 1.149 64.232 63.100 -0.027 0.000 0.763 147 P CB -0.389 31.319 31.700 0.014 0.000 0.835 148 H N -1.463 117.557 119.070 -0.083 0.000 2.551 148 H HA 0.165 4.703 4.556 -0.030 0.000 0.266 148 H C 0.385 175.642 175.328 -0.117 0.000 0.964 148 H CA -0.045 55.950 56.048 -0.088 0.000 1.180 148 H CB -0.612 29.107 29.762 -0.072 0.000 1.408 148 H HN 0.132 nan 8.280 nan 0.000 0.563 149 L N 3.905 124.784 121.223 -0.573 0.000 2.264 149 L HA 0.153 4.466 4.340 -0.045 0.000 0.289 149 L C 0.146 176.863 176.870 -0.254 0.000 1.044 149 L CA -0.893 53.678 54.840 -0.449 0.000 0.807 149 L CB 1.212 42.958 42.059 -0.520 0.000 1.192 149 L HN 0.204 nan 8.230 nan 0.000 0.425 150 D N 2.411 122.696 120.400 -0.193 0.000 2.398 150 D HA 0.075 4.689 4.640 -0.045 0.000 0.264 150 D C 1.291 177.536 176.300 -0.091 0.000 1.263 150 D CA -0.091 53.836 54.000 -0.122 0.000 1.037 150 D CB 0.544 41.285 40.800 -0.097 0.000 1.101 150 D HN 0.446 nan 8.370 nan 0.000 0.551 151 G N -0.895 107.871 108.800 -0.056 0.000 2.421 151 G HA2 -0.148 3.785 3.960 -0.045 0.000 0.216 151 G HA3 -0.148 3.785 3.960 -0.045 0.000 0.216 151 G C 1.539 176.436 174.900 -0.004 0.000 1.171 151 G CA 1.669 46.752 45.100 -0.028 0.000 0.775 151 G HN 0.660 nan 8.290 nan 0.000 0.543 152 A N 1.225 124.040 122.820 -0.008 0.000 1.877 152 A HA 0.232 4.525 4.320 -0.045 0.000 0.216 152 A C 2.837 180.455 177.584 0.055 0.000 1.186 152 A CA 2.423 54.471 52.037 0.019 0.000 0.620 152 A CB -0.886 18.117 19.000 0.005 0.000 0.822 152 A HN 0.839 nan 8.150 nan 0.000 0.443 153 A N -0.396 122.427 122.820 0.005 0.000 1.902 153 A HA -0.038 4.255 4.320 -0.045 0.000 0.217 153 A C 2.155 179.880 177.584 0.234 0.000 1.181 153 A CA 1.497 53.565 52.037 0.052 0.000 0.623 153 A CB -0.599 18.222 19.000 -0.299 0.000 0.818 153 A HN 0.477 nan 8.150 nan 0.000 0.443 154 L N -0.585 120.699 121.223 0.101 0.000 2.141 154 L HA -0.172 4.141 4.340 -0.045 0.000 0.209 154 L C 1.962 178.949 176.870 0.196 0.000 1.094 154 L CA 1.172 56.090 54.840 0.131 0.000 0.763 154 L CB -0.542 41.524 42.059 0.013 0.000 0.908 154 L HN 0.308 nan 8.230 nan 0.000 0.437 155 D N -0.383 120.102 120.400 0.143 0.000 2.117 155 D HA -0.139 4.474 4.640 -0.045 0.000 0.198 155 D C 2.327 178.718 176.300 0.153 0.000 0.982 155 D CA 1.096 55.169 54.000 0.122 0.000 0.828 155 D CB -0.056 40.793 40.800 0.082 0.000 0.967 155 D HN 0.087 nan 8.370 nan 0.000 0.464 156 V N 0.705 120.744 119.914 0.208 0.000 2.358 156 V HA -0.201 3.892 4.120 -0.045 0.000 0.246 156 V C 2.157 178.364 176.094 0.189 0.000 1.047 156 V CA 1.147 63.571 62.300 0.207 0.000 1.035 156 V CB -0.524 31.477 31.823 0.297 0.000 0.658 156 V HN 0.090 nan 8.190 nan 0.000 0.452 157 F N 1.368 121.398 119.950 0.133 0.000 2.102 157 F HA -0.161 4.353 4.527 -0.021 0.000 0.298 157 F C 2.319 178.133 175.800 0.024 0.000 1.105 157 F CA 1.657 59.690 58.000 0.054 0.000 1.239 157 F CB -0.415 38.681 39.000 0.159 0.000 0.991 157 F HN 0.079 nan 8.300 nan 0.000 0.474 158 A N -0.387 122.600 122.820 0.277 0.000 1.933 158 A HA -0.251 4.042 4.320 -0.045 0.000 0.218 158 A C 2.180 179.779 177.584 0.025 0.000 1.175 158 A CA 1.875 53.998 52.037 0.143 0.000 0.628 158 A CB -1.204 17.884 19.000 0.147 0.000 0.814 158 A HN 0.572 nan 8.150 nan 0.000 0.444 159 D N -0.213 120.205 120.400 0.030 0.000 2.123 159 D HA -0.173 4.440 4.640 -0.045 0.000 0.196 159 D C 1.894 178.170 176.300 -0.041 0.000 0.992 159 D CA 1.692 55.694 54.000 0.004 0.000 0.833 159 D CB -0.105 40.709 40.800 0.024 0.000 0.954 159 D HN 0.313 nan 8.370 nan 0.000 0.455 160 L N 0.807 121.969 121.223 -0.102 0.000 2.017 160 L HA -0.150 4.163 4.340 -0.045 0.000 0.208 160 L C 2.510 179.278 176.870 -0.170 0.000 1.073 160 L CA 1.324 56.070 54.840 -0.157 0.000 0.745 160 L CB -0.711 41.193 42.059 -0.259 0.000 0.894 160 L HN -0.091 nan 8.230 nan 0.000 0.432 161 V N -0.969 118.808 119.914 -0.228 0.000 2.233 161 V HA -0.325 3.768 4.120 -0.045 0.000 0.247 161 V C 2.516 178.556 176.094 -0.090 0.000 1.050 161 V CA 1.921 64.118 62.300 -0.172 0.000 1.010 161 V CB -0.662 31.072 31.823 -0.149 0.000 0.637 161 V HN 0.362 nan 8.190 nan 0.000 0.444 162 V N 0.178 120.058 119.914 -0.057 0.000 2.287 162 V HA -0.338 3.755 4.120 -0.045 0.000 0.248 162 V C 2.431 178.529 176.094 0.007 0.000 1.053 162 V CA 2.570 64.850 62.300 -0.032 0.000 1.027 162 V CB -0.773 31.038 31.823 -0.019 0.000 0.646 162 V HN 0.643 nan 8.190 nan 0.000 0.447 163 K N -0.122 120.292 120.400 0.023 0.000 2.026 163 K HA -0.201 4.092 4.320 -0.045 0.000 0.208 163 K C 2.148 178.759 176.600 0.018 0.000 1.048 163 K CA 2.075 58.402 56.287 0.066 0.000 0.929 163 K CB -0.443 32.080 32.500 0.038 0.000 0.713 163 K HN 0.474 nan 8.250 nan 0.000 0.439 164 T N 0.761 115.296 114.554 -0.032 0.000 2.699 164 T HA -0.138 4.185 4.350 -0.045 0.000 0.268 164 T C 1.841 176.502 174.700 -0.065 0.000 1.036 164 T CA 1.676 63.747 62.100 -0.047 0.000 1.147 164 T CB -0.172 68.661 68.868 -0.058 0.000 0.862 164 T HN 0.057 nan 8.240 nan 0.000 0.446 165 V N 0.641 120.488 119.914 -0.112 0.000 2.302 165 V HA -0.033 4.060 4.120 -0.045 0.000 0.243 165 V C 1.980 177.874 176.094 -0.334 0.000 1.036 165 V CA 1.360 63.506 62.300 -0.257 0.000 1.020 165 V CB -0.722 30.874 31.823 -0.379 0.000 0.657 165 V HN 0.369 nan 8.190 nan 0.000 0.453 166 F N 1.955 121.667 119.950 -0.397 0.000 2.134 166 F HA -0.050 4.450 4.527 -0.044 0.000 0.299 166 F C 2.199 177.997 175.800 -0.004 0.000 1.097 166 F CA 1.174 59.039 58.000 -0.224 0.000 1.264 166 F CB -0.673 38.286 39.000 -0.068 0.000 1.001 166 F HN 0.078 nan 8.300 nan 0.000 0.479 167 A N -1.090 121.667 122.820 -0.104 0.000 2.239 167 A HA -0.022 4.271 4.320 -0.045 0.000 0.209 167 A C 1.848 179.371 177.584 -0.101 0.000 1.171 167 A CA 1.467 53.403 52.037 -0.168 0.000 0.768 167 A CB -1.267 17.693 19.000 -0.067 0.000 0.790 167 A HN 0.394 nan 8.150 nan 0.000 0.478 168 T N -0.083 114.443 114.554 -0.046 0.000 3.113 168 T HA 0.005 4.328 4.350 -0.045 0.000 0.256 168 T C 1.586 176.304 174.700 0.030 0.000 1.131 168 T CA 0.437 62.541 62.100 0.006 0.000 1.074 168 T CB -0.177 68.720 68.868 0.049 0.000 0.944 168 T HN 0.289 nan 8.240 nan 0.000 0.516 169 L N 2.383 123.618 121.223 0.019 0.000 2.051 169 L HA -0.055 4.258 4.340 -0.045 0.000 0.214 169 L C -0.920 175.941 176.870 -0.015 0.000 1.076 169 L CA 1.925 56.779 54.840 0.024 0.000 0.758 169 L CB -1.364 40.677 42.059 -0.031 0.000 0.890 169 L HN 0.132 nan 8.230 nan 0.000 0.433 170 P HA -0.165 nan 4.420 nan 0.000 0.221 170 P C 0.770 178.056 177.300 -0.023 0.000 1.145 170 P CA 1.349 64.430 63.100 -0.031 0.000 0.795 170 P CB -0.063 31.612 31.700 -0.042 0.000 0.775 171 E N -1.255 118.935 120.200 -0.016 0.000 2.465 171 E HA 0.129 4.452 4.350 -0.045 0.000 0.191 171 E C 0.850 177.442 176.600 -0.013 0.000 1.053 171 E CA 0.090 56.481 56.400 -0.015 0.000 0.869 171 E CB -0.119 29.575 29.700 -0.011 0.000 0.977 171 E HN 0.303 nan 8.360 nan 0.000 0.483 172 L N 0.410 121.624 121.223 -0.016 0.000 3.122 172 L HA 0.303 4.616 4.340 -0.045 0.000 0.274 172 L C 1.197 178.045 176.870 -0.038 0.000 1.222 172 L CA 0.013 54.834 54.840 -0.031 0.000 1.028 172 L CB 0.444 42.476 42.059 -0.046 0.000 1.386 172 L HN 0.129 nan 8.230 nan 0.000 0.578 173 I N -1.282 119.273 120.570 -0.025 0.000 2.899 173 I HA 0.110 4.253 4.170 -0.045 0.000 0.257 173 I C 0.379 176.484 176.117 -0.020 0.000 1.115 173 I CA 0.566 61.854 61.300 -0.020 0.000 1.451 173 I CB 0.470 38.463 38.000 -0.012 0.000 1.251 173 I HN 0.140 nan 8.210 nan 0.000 0.456 174 D N 1.002 121.391 120.400 -0.019 0.000 2.326 174 D HA 0.357 4.970 4.640 -0.045 0.000 0.248 174 D C -2.308 173.980 176.300 -0.019 0.000 1.001 174 D CA -1.180 52.809 54.000 -0.018 0.000 0.961 174 D CB 0.833 41.623 40.800 -0.017 0.000 1.183 174 D HN -0.089 nan 8.370 nan 0.000 0.502 175 P HA 0.243 nan 4.420 nan 0.000 0.275 175 P C -2.277 175.011 177.300 -0.019 0.000 1.227 175 P CA -0.913 62.176 63.100 -0.018 0.000 0.781 175 P CB -0.335 31.355 31.700 -0.015 0.000 0.906 176 P HA 0.153 nan 4.420 nan 0.000 0.272 176 P C -0.595 176.692 177.300 -0.022 0.000 1.223 176 P CA -0.349 62.737 63.100 -0.023 0.000 0.784 176 P CB 0.416 32.101 31.700 -0.025 0.000 0.923 177 A N 1.938 124.743 122.820 -0.025 0.000 2.540 177 A HA 0.295 4.589 4.320 -0.045 0.000 0.239 177 A C 1.761 179.332 177.584 -0.021 0.000 1.061 177 A CA 0.361 52.385 52.037 -0.023 0.000 0.758 177 A CB -0.427 18.558 19.000 -0.025 0.000 0.991 177 A HN 0.662 nan 8.150 nan 0.000 0.502 178 A N 2.221 125.031 122.820 -0.017 0.000 1.940 178 A HA -0.241 4.052 4.320 -0.045 0.000 0.221 178 A C 1.528 179.103 177.584 -0.015 0.000 1.190 178 A CA 2.314 54.342 52.037 -0.014 0.000 0.647 178 A CB -0.574 18.420 19.000 -0.011 0.000 0.821 178 A HN 0.973 nan 8.150 nan 0.000 0.457 179 D N -1.241 119.149 120.400 -0.017 0.000 2.340 179 D HA 0.124 4.737 4.640 -0.045 0.000 0.220 179 D C 0.467 176.749 176.300 -0.029 0.000 1.039 179 D CA -0.394 53.595 54.000 -0.018 0.000 0.866 179 D CB -0.642 40.149 40.800 -0.014 0.000 0.913 179 D HN 0.247 nan 8.370 nan 0.000 0.523 180 L N 2.014 123.214 121.223 -0.038 0.000 2.584 180 L HA 0.191 4.504 4.340 -0.045 0.000 0.272 180 L C -2.202 174.621 176.870 -0.079 0.000 1.195 180 L CA -1.173 53.629 54.840 -0.063 0.000 0.920 180 L CB -0.059 41.963 42.059 -0.061 0.000 1.173 180 L HN -0.172 nan 8.230 nan 0.000 0.489 181 P HA 0.099 nan 4.420 nan 0.000 0.267 181 P C -2.105 175.093 177.300 -0.170 0.000 1.200 181 P CA -0.966 62.042 63.100 -0.154 0.000 0.772 181 P CB 0.023 31.533 31.700 -0.315 0.000 0.855 182 P HA -0.185 nan 4.420 nan 0.000 0.220 182 P C 1.126 178.467 177.300 0.068 0.000 1.148 182 P CA 1.571 64.687 63.100 0.026 0.000 0.803 182 P CB -0.419 31.327 31.700 0.077 0.000 0.782 183 H N -0.791 118.322 119.070 0.071 0.000 2.555 183 H HA 0.147 4.675 4.556 -0.045 0.000 0.269 183 H C 1.312 176.695 175.328 0.091 0.000 0.988 183 H CA 0.363 56.477 56.048 0.111 0.000 1.178 183 H CB -0.708 29.021 29.762 -0.056 0.000 1.373 183 H HN 0.194 nan 8.280 nan 0.000 0.588 184 L N 0.569 121.595 121.223 -0.327 0.000 2.766 184 L HA 0.209 4.522 4.340 -0.045 0.000 0.242 184 L C 0.417 177.235 176.870 -0.087 0.000 1.136 184 L CA -0.273 54.445 54.840 -0.202 0.000 0.933 184 L CB 0.302 42.179 42.059 -0.303 0.000 1.241 184 L HN 0.042 nan 8.230 nan 0.000 0.522 185 M N 0.927 120.494 119.600 -0.055 0.000 2.238 185 M HA 0.089 4.542 4.480 -0.045 0.000 0.350 185 M C -1.251 175.051 176.300 0.003 0.000 1.321 185 M CA -1.412 53.875 55.300 -0.022 0.000 1.097 185 M CB 0.204 32.798 32.600 -0.009 0.000 1.713 185 M HN -0.255 nan 8.290 nan 0.000 0.455 186 P HA -0.254 nan 4.420 nan 0.000 0.218 186 P C 1.216 178.535 177.300 0.032 0.000 1.165 186 P CA 2.574 65.685 63.100 0.019 0.000 0.922 186 P CB -0.031 31.679 31.700 0.017 0.000 0.794 187 A N -0.547 122.287 122.820 0.024 0.000 1.865 187 A HA -0.177 4.116 4.320 -0.045 0.000 0.217 187 A C 2.375 179.953 177.584 -0.009 0.000 1.191 187 A CA 2.687 54.736 52.037 0.020 0.000 0.623 187 A CB -1.642 17.364 19.000 0.009 0.000 0.826 187 A HN 0.242 nan 8.150 nan 0.000 0.444 188 A N -0.669 122.142 122.820 -0.016 0.000 1.929 188 A HA -0.096 4.197 4.320 -0.045 0.000 0.216 188 A C 2.120 179.680 177.584 -0.041 0.000 1.176 188 A CA 1.918 53.901 52.037 -0.090 0.000 0.628 188 A CB -0.421 18.589 19.000 0.016 0.000 0.816 188 A HN 0.561 nan 8.150 nan 0.000 0.444 189 K N -0.114 120.347 120.400 0.102 0.000 2.026 189 K HA -0.110 4.183 4.320 -0.045 0.000 0.208 189 K C 1.783 178.440 176.600 0.094 0.000 1.048 189 K CA 1.697 58.080 56.287 0.159 0.000 0.929 189 K CB -0.363 32.185 32.500 0.080 0.000 0.713 189 K HN 0.481 nan 8.250 nan 0.000 0.439 190 I N 0.670 121.266 120.570 0.043 0.000 2.151 190 I HA -0.329 3.814 4.170 -0.045 0.000 0.243 190 I C 2.241 178.369 176.117 0.019 0.000 1.080 190 I CA 1.651 62.967 61.300 0.027 0.000 1.339 190 I CB -0.537 37.480 38.000 0.028 0.000 1.039 190 I HN 0.287 nan 8.210 nan 0.000 0.409 191 T N -0.717 113.821 114.554 -0.026 0.000 2.652 191 T HA -0.244 4.079 4.350 -0.045 0.000 0.267 191 T C 1.771 176.453 174.700 -0.030 0.000 1.039 191 T CA 1.904 63.964 62.100 -0.067 0.000 1.153 191 T CB -0.565 68.209 68.868 -0.156 0.000 0.863 191 T HN 0.461 nan 8.240 nan 0.000 0.428 192 H N 0.913 120.019 119.070 0.061 0.000 2.352 192 H HA -0.055 4.473 4.556 -0.045 0.000 0.299 192 H C 2.675 178.063 175.328 0.099 0.000 1.097 192 H CA 1.396 57.489 56.048 0.074 0.000 1.311 192 H CB -0.043 29.755 29.762 0.060 0.000 1.377 192 H HN 0.415 nan 8.280 nan 0.000 0.504 193 Q N 0.164 120.077 119.800 0.189 0.000 2.119 193 Q HA -0.088 4.225 4.340 -0.045 0.000 0.201 193 Q C 2.225 178.334 176.000 0.180 0.000 0.972 193 Q CA 0.952 56.844 55.803 0.148 0.000 0.847 193 Q CB 0.097 28.870 28.738 0.058 0.000 0.903 193 Q HN 0.498 nan 8.270 nan 0.000 0.433 194 L N -0.048 121.239 121.223 0.106 0.000 2.109 194 L HA -0.129 4.184 4.340 -0.045 0.000 0.207 194 L C 2.344 179.272 176.870 0.096 0.000 1.086 194 L CA 0.985 55.867 54.840 0.070 0.000 0.760 194 L CB -0.253 41.827 42.059 0.034 0.000 0.910 194 L HN 0.157 nan 8.230 nan 0.000 0.437 195 R N -0.466 120.107 120.500 0.122 0.000 2.075 195 R HA -0.177 4.136 4.340 -0.045 0.000 0.232 195 R C 2.266 178.653 176.300 0.145 0.000 1.126 195 R CA 1.573 57.747 56.100 0.123 0.000 0.963 195 R CB -0.535 29.842 30.300 0.128 0.000 0.858 195 R HN 0.198 nan 8.270 nan 0.000 0.435 196 F N 1.584 121.571 119.950 0.062 0.000 2.126 196 F HA -0.168 4.335 4.527 -0.040 0.000 0.299 196 F C 1.852 177.678 175.800 0.043 0.000 1.096 196 F CA 1.404 59.435 58.000 0.051 0.000 1.255 196 F CB -0.116 38.904 39.000 0.032 0.000 0.997 196 F HN -0.118 nan 8.300 nan 0.000 0.479 197 I N -0.262 120.296 120.570 -0.021 0.000 2.252 197 I HA -0.314 3.829 4.170 -0.045 0.000 0.245 197 I C 2.263 178.358 176.117 -0.036 0.000 1.102 197 I CA 0.908 62.106 61.300 -0.170 0.000 1.385 197 I CB -0.433 37.469 38.000 -0.164 0.000 1.064 197 I HN 0.180 nan 8.210 nan 0.000 0.414 198 M N 0.103 119.747 119.600 0.073 0.000 2.117 198 M HA -0.150 4.303 4.480 -0.045 0.000 0.262 198 M C 2.431 178.775 176.300 0.073 0.000 1.065 198 M CA 1.834 57.233 55.300 0.167 0.000 1.114 198 M CB -1.049 31.626 32.600 0.125 0.000 1.361 198 M HN 0.191 nan 8.290 nan 0.000 0.408 199 I N -0.134 120.432 120.570 -0.007 0.000 2.163 199 I HA -0.218 3.925 4.170 -0.045 0.000 0.243 199 I C 2.551 178.657 176.117 -0.019 0.000 1.085 199 I CA 1.494 62.785 61.300 -0.015 0.000 1.347 199 I CB -0.982 37.014 38.000 -0.007 0.000 1.044 199 I HN 0.345 nan 8.210 nan 0.000 0.408 200 G N 0.361 109.050 108.800 -0.186 0.000 2.442 200 G HA2 -0.207 3.726 3.960 -0.045 0.000 0.219 200 G HA3 -0.207 3.726 3.960 -0.045 0.000 0.219 200 G C 1.745 176.705 174.900 0.102 0.000 1.141 200 G CA 0.824 45.832 45.100 -0.154 0.000 0.763 200 G HN 0.512 nan 8.290 nan 0.000 0.554 201 G N 0.854 109.778 108.800 0.207 0.000 2.442 201 G HA2 -0.078 3.856 3.960 -0.045 0.000 0.219 201 G HA3 -0.078 3.856 3.960 -0.045 0.000 0.219 201 G C 1.917 176.950 174.900 0.220 0.000 1.141 201 G CA 2.150 47.402 45.100 0.253 0.000 0.763 201 G HN 0.772 nan 8.290 nan 0.000 0.554 202 K N 0.228 120.649 120.400 0.034 0.000 2.147 202 K HA -0.083 4.210 4.320 -0.045 0.000 0.205 202 K C 2.119 178.534 176.600 -0.308 0.000 1.049 202 K CA 1.690 57.873 56.287 -0.173 0.000 0.936 202 K CB -0.767 31.486 32.500 -0.411 0.000 0.722 202 K HN 0.634 nan 8.250 nan 0.000 0.446 203 H N -3.299 115.832 119.070 0.101 0.000 2.648 203 H HA 0.073 4.605 4.556 -0.040 0.000 0.265 203 H C -0.139 175.271 175.328 0.137 0.000 0.961 203 H CA -0.564 55.523 56.048 0.065 0.000 1.185 203 H CB 0.044 29.822 29.762 0.027 0.000 1.449 203 H HN 0.572 nan 8.280 nan 0.000 0.523 204 W N 3.262 124.631 121.300 0.115 0.000 2.266 204 W HA 0.084 4.715 4.660 -0.049 0.000 0.317 204 W C 0.816 177.447 176.519 0.185 0.000 1.310 204 W CA -0.599 56.789 57.345 0.071 0.000 1.207 204 W CB 0.456 29.982 29.460 0.111 0.000 1.199 204 W HN 0.095 nan 8.180 nan 0.000 0.544 205 H N 3.883 122.899 119.070 -0.090 0.000 2.524 205 H HA 0.163 4.690 4.556 -0.048 0.000 0.282 205 H C 1.567 176.566 175.328 -0.550 0.000 1.016 205 H CA 1.142 57.068 56.048 -0.205 0.000 1.270 205 H CB -0.460 29.224 29.762 -0.130 0.000 1.394 205 H HN 0.629 nan 8.280 nan 0.000 0.568 206 G N -0.101 107.911 108.800 -1.314 0.000 2.451 206 G HA2 -0.187 3.746 3.960 -0.045 0.000 0.208 206 G HA3 -0.187 3.746 3.960 -0.045 0.000 0.208 206 G C -0.717 173.619 174.900 -0.940 0.000 1.248 206 G CA -0.339 43.802 45.100 -1.597 0.000 0.989 206 G HN 0.197 nan 8.290 nan 0.000 0.559 207 L N 1.813 122.776 121.223 -0.433 0.000 2.379 207 L HA 0.511 4.824 4.340 -0.045 0.000 0.269 207 L C -0.887 175.952 176.870 -0.051 0.000 1.084 207 L CA -1.590 53.196 54.840 -0.090 0.000 0.802 207 L CB 0.307 42.363 42.059 -0.006 0.000 1.175 207 L HN 0.587 nan 8.230 nan 0.000 0.448 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 63.113 63.100 0.021 0.000 0.800 208 P CB 0.000 31.727 31.700 0.046 0.000 0.726