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 1we1_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVNLASQLRE GTKKSHSMAE NVGFVKCFLK GVVEKNSYRK LVGNLYFVYS DATA SEQUENCE AMEEEMAKFK DHPILSHIYF PELNRKQSLE QDLQFYYGSN WRQEVKISAA DATA SEQUENCE GQAYVDRVRQ VAATAPELLV AHSYTRYLGD LSGGQILKKI AQNAMNLHDG DATA SEQUENCE GTAFYEFADI DDEKAFKNTY RQAMNDLPID QATAERIVDE ANDAFAMNMK DATA SEQUENCE MFNELEGNLI KAIGIMVFNS LT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.019 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 2 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 3 V N 2.316 122.216 119.914 -0.023 0.000 3.408 3 V HA 0.244 4.372 4.120 0.012 0.000 0.263 3 V C 0.431 176.510 176.094 -0.025 0.000 1.503 3 V CA 0.744 63.029 62.300 -0.025 0.000 1.046 3 V CB 0.720 32.525 31.823 -0.030 0.000 0.851 3 V HN 1.099 nan 8.190 nan 0.000 0.435 4 N N 1.534 120.218 118.700 -0.025 0.000 2.862 4 N HA -0.184 4.563 4.740 0.012 0.000 0.246 4 N C 0.607 176.094 175.510 -0.037 0.000 1.111 4 N CA 1.122 54.157 53.050 -0.025 0.000 0.688 4 N CB -1.690 36.786 38.487 -0.018 0.000 1.018 4 N HN 0.527 nan 8.380 nan 0.000 0.556 5 L N -2.455 118.738 121.223 -0.049 0.000 2.187 5 L HA 0.232 4.580 4.340 0.012 0.000 0.213 5 L C 2.661 179.472 176.870 -0.098 0.000 1.100 5 L CA 2.021 56.816 54.840 -0.074 0.000 0.765 5 L CB -1.413 40.597 42.059 -0.081 0.000 0.904 5 L HN 0.359 nan 8.230 nan 0.000 0.437 6 A N 0.093 122.875 122.820 -0.064 0.000 1.903 6 A HA -0.258 4.069 4.320 0.012 0.000 0.219 6 A C 2.478 180.034 177.584 -0.047 0.000 1.191 6 A CA 2.568 54.579 52.037 -0.043 0.000 0.638 6 A CB -1.167 17.840 19.000 0.012 0.000 0.823 6 A HN 0.598 nan 8.150 nan 0.000 0.451 7 S N -0.953 114.727 115.700 -0.033 0.000 2.446 7 S HA -0.076 4.402 4.470 0.012 0.000 0.225 7 S C 2.015 176.589 174.600 -0.043 0.000 1.016 7 S CA 0.989 59.175 58.200 -0.023 0.000 0.943 7 S CB -0.152 63.040 63.200 -0.013 0.000 0.786 7 S HN 0.692 nan 8.310 nan 0.000 0.508 8 Q N 0.691 120.452 119.800 -0.065 0.000 2.123 8 Q HA 0.060 4.407 4.340 0.012 0.000 0.199 8 Q C 2.028 177.967 176.000 -0.103 0.000 0.966 8 Q CA 0.903 56.663 55.803 -0.071 0.000 0.845 8 Q CB -0.257 28.440 28.738 -0.068 0.000 0.907 8 Q HN 0.450 nan 8.270 nan 0.000 0.439 9 L N 0.182 121.293 121.223 -0.186 0.000 2.027 9 L HA -0.170 4.177 4.340 0.012 0.000 0.206 9 L C 2.700 179.493 176.870 -0.128 0.000 1.074 9 L CA 1.095 55.753 54.840 -0.303 0.000 0.745 9 L CB -0.335 41.209 42.059 -0.858 0.000 0.898 9 L HN 0.171 nan 8.230 nan 0.000 0.433 10 R N 0.005 120.470 120.500 -0.058 0.000 2.080 10 R HA -0.183 4.164 4.340 0.012 0.000 0.236 10 R C 2.197 178.517 176.300 0.033 0.000 1.137 10 R CA 1.582 57.731 56.100 0.082 0.000 0.943 10 R CB -0.022 30.327 30.300 0.081 0.000 0.846 10 R HN 0.273 nan 8.270 nan 0.000 0.431 11 E N -0.602 119.595 120.200 -0.004 0.000 2.107 11 E HA -0.077 4.280 4.350 0.012 0.000 0.191 11 E C 1.889 178.473 176.600 -0.026 0.000 0.982 11 E CA 1.249 57.641 56.400 -0.013 0.000 0.809 11 E CB -0.314 29.376 29.700 -0.017 0.000 0.756 11 E HN 0.603 nan 8.360 nan 0.000 0.459 12 G N 1.138 109.916 108.800 -0.037 0.000 2.471 12 G HA2 -0.194 3.773 3.960 0.012 0.000 0.219 12 G HA3 -0.194 3.773 3.960 0.012 0.000 0.219 12 G C 1.502 176.360 174.900 -0.070 0.000 1.125 12 G CA 1.475 46.546 45.100 -0.049 0.000 0.775 12 G HN 0.370 nan 8.290 nan 0.000 0.548 13 T N -3.423 111.090 114.554 -0.068 0.000 3.134 13 T HA 0.457 4.814 4.350 0.012 0.000 0.260 13 T C 1.981 176.565 174.700 -0.192 0.000 1.027 13 T CA 0.994 62.973 62.100 -0.202 0.000 0.913 13 T CB 0.645 69.394 68.868 -0.198 0.000 1.046 13 T HN 0.371 nan 8.240 nan 0.000 0.553 14 K N 2.553 122.903 120.400 -0.083 0.000 2.001 14 K HA -0.128 4.200 4.320 0.012 0.000 0.214 14 K C 2.179 178.755 176.600 -0.040 0.000 1.050 14 K CA 2.200 58.460 56.287 -0.045 0.000 0.934 14 K CB -1.119 31.365 32.500 -0.027 0.000 0.718 14 K HN 0.481 nan 8.250 nan 0.000 0.443 15 K N 0.744 121.109 120.400 -0.058 0.000 2.001 15 K HA -0.095 4.232 4.320 0.012 0.000 0.214 15 K C 2.520 179.086 176.600 -0.057 0.000 1.050 15 K CA 2.232 58.494 56.287 -0.041 0.000 0.934 15 K CB -0.730 31.743 32.500 -0.045 0.000 0.718 15 K HN 0.377 nan 8.250 nan 0.000 0.443 16 S N -0.054 115.545 115.700 -0.168 0.000 2.365 16 S HA -0.212 4.266 4.470 0.012 0.000 0.225 16 S C 1.842 176.375 174.600 -0.111 0.000 1.039 16 S CA 1.423 59.488 58.200 -0.226 0.000 1.033 16 S CB -0.650 62.225 63.200 -0.542 0.000 0.887 16 S HN 0.452 nan 8.310 nan 0.000 0.447 17 H N 0.796 119.701 119.070 -0.275 0.000 2.387 17 H HA -0.042 4.521 4.556 0.013 0.000 0.299 17 H C 2.510 177.924 175.328 0.143 0.000 1.099 17 H CA 1.694 57.830 56.048 0.146 0.000 1.315 17 H CB -0.375 29.481 29.762 0.157 0.000 1.380 17 H HN 0.433 nan 8.280 nan 0.000 0.513 18 S N -0.164 115.671 115.700 0.225 0.000 2.368 18 S HA -0.128 4.349 4.470 0.012 0.000 0.225 18 S C 2.340 177.012 174.600 0.121 0.000 1.030 18 S CA 1.315 59.616 58.200 0.168 0.000 0.999 18 S CB -0.172 63.088 63.200 0.099 0.000 0.844 18 S HN 0.417 nan 8.310 nan 0.000 0.459 19 M N 1.000 120.659 119.600 0.098 0.000 2.229 19 M HA 0.031 4.518 4.480 0.012 0.000 0.264 19 M C 2.486 178.862 176.300 0.127 0.000 1.063 19 M CA 1.286 56.642 55.300 0.094 0.000 1.114 19 M CB -0.495 32.150 32.600 0.075 0.000 1.387 19 M HN 0.502 nan 8.290 nan 0.000 0.420 20 A N 0.642 123.556 122.820 0.155 0.000 1.883 20 A HA -0.205 4.123 4.320 0.012 0.000 0.217 20 A C 1.912 179.574 177.584 0.130 0.000 1.186 20 A CA 1.924 54.073 52.037 0.187 0.000 0.624 20 A CB -0.743 18.365 19.000 0.180 0.000 0.822 20 A HN 0.541 nan 8.150 nan 0.000 0.444 21 E N -0.087 120.163 120.200 0.084 0.000 2.265 21 E HA -0.123 4.234 4.350 0.012 0.000 0.196 21 E C 0.928 177.576 176.600 0.079 0.000 0.996 21 E CA 0.909 57.354 56.400 0.075 0.000 0.832 21 E CB -0.107 29.660 29.700 0.111 0.000 0.756 21 E HN 0.522 nan 8.360 nan 0.000 0.491 22 N N 0.317 119.072 118.700 0.091 0.000 2.336 22 N HA 0.021 4.769 4.740 0.012 0.000 0.189 22 N C -0.247 175.318 175.510 0.092 0.000 1.113 22 N CA 0.109 53.208 53.050 0.082 0.000 0.858 22 N CB 0.635 39.167 38.487 0.074 0.000 0.970 22 N HN -0.065 nan 8.380 nan 0.000 0.471 23 V N 0.780 120.766 119.914 0.120 0.000 2.763 23 V HA 0.035 4.162 4.120 0.012 0.000 0.306 23 V C 1.991 178.165 176.094 0.133 0.000 1.059 23 V CA 0.248 62.639 62.300 0.151 0.000 1.138 23 V CB 0.863 32.829 31.823 0.238 0.000 0.940 23 V HN 0.262 nan 8.190 nan 0.000 0.489 24 G N 3.299 112.180 108.800 0.135 0.000 2.553 24 G HA2 -0.333 3.635 3.960 0.012 0.000 0.218 24 G HA3 -0.333 3.635 3.960 0.012 0.000 0.218 24 G C 1.325 176.300 174.900 0.124 0.000 1.195 24 G CA 1.403 46.572 45.100 0.115 0.000 0.779 24 G HN 0.749 nan 8.290 nan 0.000 0.577 25 F N 1.101 121.073 119.950 0.037 0.000 2.091 25 F HA -0.180 4.352 4.527 0.009 0.000 0.299 25 F C 2.786 178.571 175.800 -0.024 0.000 1.103 25 F CA 2.016 60.026 58.000 0.017 0.000 1.228 25 F CB -0.378 38.632 39.000 0.016 0.000 0.984 25 F HN 0.025 nan 8.300 nan 0.000 0.477 26 V N 0.565 120.526 119.914 0.080 0.000 2.343 26 V HA -0.313 3.814 4.120 0.012 0.000 0.247 26 V C 2.393 178.487 176.094 -0.001 0.000 1.051 26 V CA 2.232 64.498 62.300 -0.058 0.000 1.036 26 V CB -0.674 31.091 31.823 -0.096 0.000 0.654 26 V HN 0.295 nan 8.190 nan 0.000 0.451 27 K N -0.777 119.633 120.400 0.017 0.000 2.044 27 K HA -0.238 4.089 4.320 0.012 0.000 0.210 27 K C 2.231 178.824 176.600 -0.011 0.000 1.049 27 K CA 1.964 58.262 56.287 0.019 0.000 0.927 27 K CB -0.514 32.001 32.500 0.025 0.000 0.713 27 K HN 0.479 nan 8.250 nan 0.000 0.443 28 C N 0.089 119.354 119.300 -0.058 0.000 2.429 28 C HA -0.114 4.353 4.460 0.012 0.000 0.277 28 C C 2.363 177.275 174.990 -0.129 0.000 1.262 28 C CA 0.225 59.179 59.018 -0.107 0.000 1.733 28 C CB -0.892 26.754 27.740 -0.157 0.000 2.010 28 C HN 0.441 nan 8.230 nan 0.000 0.483 29 F N 1.085 120.845 119.950 -0.317 0.000 2.095 29 F HA -0.165 4.369 4.527 0.011 0.000 0.298 29 F C 2.063 177.765 175.800 -0.165 0.000 1.104 29 F CA 1.518 59.349 58.000 -0.282 0.000 1.232 29 F CB -0.304 38.516 39.000 -0.300 0.000 0.987 29 F HN 0.025 nan 8.300 nan 0.000 0.475 30 L N 0.875 122.198 121.223 0.167 0.000 2.017 30 L HA -0.192 4.155 4.340 0.012 0.000 0.208 30 L C 2.029 178.875 176.870 -0.040 0.000 1.073 30 L CA 1.736 56.633 54.840 0.096 0.000 0.745 30 L CB -1.149 40.969 42.059 0.098 0.000 0.894 30 L HN 0.092 nan 8.230 nan 0.000 0.432 31 K N -0.451 119.915 120.400 -0.057 0.000 2.611 31 K HA 0.092 4.419 4.320 0.012 0.000 0.193 31 K C 1.099 177.622 176.600 -0.127 0.000 1.026 31 K CA 0.609 56.851 56.287 -0.075 0.000 1.063 31 K CB -0.366 32.101 32.500 -0.056 0.000 0.839 31 K HN 0.508 nan 8.250 nan 0.000 0.505 32 G N 1.175 109.852 108.800 -0.205 0.000 2.179 32 G HA2 -0.255 3.712 3.960 0.012 0.000 0.260 32 G HA3 -0.255 3.712 3.960 0.012 0.000 0.260 32 G C 0.082 174.821 174.900 -0.269 0.000 0.977 32 G CA 0.323 45.264 45.100 -0.265 0.000 0.641 32 G HN 0.317 nan 8.290 nan 0.000 0.533 33 V N 0.680 120.453 119.914 -0.235 0.000 2.288 33 V HA 0.775 4.902 4.120 0.012 0.000 0.266 33 V C 0.190 176.132 176.094 -0.252 0.000 1.048 33 V CA -0.066 62.114 62.300 -0.200 0.000 0.842 33 V CB 1.062 32.808 31.823 -0.130 0.000 1.064 33 V HN 1.128 nan 8.190 nan 0.000 0.472 34 V N 6.067 125.818 119.914 -0.273 0.000 2.962 34 V HA 0.808 4.935 4.120 0.012 0.000 0.313 34 V C -1.107 174.913 176.094 -0.123 0.000 1.099 34 V CA -0.294 61.865 62.300 -0.235 0.000 0.971 34 V CB 2.111 33.715 31.823 -0.365 0.000 1.028 34 V HN 1.013 nan 8.190 nan 0.000 0.430 35 E N 5.151 125.342 120.200 -0.014 0.000 2.290 35 E HA 0.298 4.655 4.350 0.012 0.000 0.274 35 E C 0.188 176.847 176.600 0.097 0.000 0.889 35 E CA -0.486 55.929 56.400 0.026 0.000 0.760 35 E CB 2.129 31.848 29.700 0.030 0.000 1.206 35 E HN 0.800 nan 8.360 nan 0.000 0.419 36 K N 3.915 124.370 120.400 0.091 0.000 2.117 36 K HA -0.282 4.045 4.320 0.012 0.000 0.215 36 K C 0.977 177.630 176.600 0.089 0.000 1.053 36 K CA 2.444 58.812 56.287 0.135 0.000 0.935 36 K CB -0.046 32.550 32.500 0.160 0.000 0.719 36 K HN 0.458 nan 8.250 nan 0.000 0.460 37 N N 0.125 118.871 118.700 0.076 0.000 2.142 37 N HA -0.117 4.630 4.740 0.012 0.000 0.186 37 N C 1.997 177.559 175.510 0.088 0.000 1.023 37 N CA 1.748 54.831 53.050 0.055 0.000 0.852 37 N CB -0.264 38.257 38.487 0.056 0.000 0.998 37 N HN 0.440 nan 8.380 nan 0.000 0.424 38 S N 0.195 115.990 115.700 0.158 0.000 2.362 38 S HA -0.117 4.361 4.470 0.012 0.000 0.221 38 S C 2.063 176.792 174.600 0.216 0.000 1.032 38 S CA 0.337 58.661 58.200 0.206 0.000 0.973 38 S CB -0.975 62.428 63.200 0.338 0.000 0.849 38 S HN 0.419 nan 8.310 nan 0.000 0.465 39 Y N 2.667 123.063 120.300 0.161 0.000 2.333 39 Y HA 0.011 4.567 4.550 0.010 0.000 0.290 39 Y C 2.595 178.425 175.900 -0.116 0.000 1.144 39 Y CA 1.428 59.599 58.100 0.118 0.000 1.228 39 Y CB -0.267 38.267 38.460 0.124 0.000 0.985 39 Y HN 0.181 nan 8.280 nan 0.000 0.542 40 R N 0.508 120.941 120.500 -0.111 0.000 2.115 40 R HA -0.111 4.236 4.340 0.012 0.000 0.230 40 R C 2.017 178.265 176.300 -0.087 0.000 1.111 40 R CA 1.486 57.419 56.100 -0.278 0.000 0.976 40 R CB -0.026 30.103 30.300 -0.286 0.000 0.870 40 R HN 0.302 nan 8.270 nan 0.000 0.445 41 K N 0.052 120.446 120.400 -0.011 0.000 2.228 41 K HA -0.104 4.223 4.320 0.012 0.000 0.202 41 K C 1.925 178.504 176.600 -0.035 0.000 1.051 41 K CA 0.625 56.943 56.287 0.053 0.000 0.960 41 K CB -0.057 32.480 32.500 0.061 0.000 0.743 41 K HN 0.108 nan 8.250 nan 0.000 0.458 42 L N 1.096 122.226 121.223 -0.155 0.000 2.056 42 L HA -0.139 4.209 4.340 0.012 0.000 0.207 42 L C 2.016 178.730 176.870 -0.261 0.000 1.078 42 L CA 1.400 56.116 54.840 -0.206 0.000 0.749 42 L CB -0.270 41.625 42.059 -0.273 0.000 0.901 42 L HN -0.144 nan 8.230 nan 0.000 0.433 43 V N 0.062 119.738 119.914 -0.396 0.000 2.332 43 V HA -0.236 3.891 4.120 0.012 0.000 0.248 43 V C 2.599 178.589 176.094 -0.172 0.000 1.055 43 V CA 1.795 63.868 62.300 -0.380 0.000 1.038 43 V CB -1.656 29.933 31.823 -0.390 0.000 0.651 43 V HN 0.637 nan 8.190 nan 0.000 0.450 44 G N 0.016 108.797 108.800 -0.032 0.000 2.421 44 G HA2 -0.271 3.697 3.960 0.012 0.000 0.216 44 G HA3 -0.271 3.697 3.960 0.012 0.000 0.216 44 G C 1.468 176.485 174.900 0.195 0.000 1.171 44 G CA 0.950 46.100 45.100 0.083 0.000 0.775 44 G HN 0.504 nan 8.290 nan 0.000 0.543 45 N N 0.649 119.445 118.700 0.159 0.000 2.039 45 N HA -0.038 4.709 4.740 0.012 0.000 0.193 45 N C 2.367 177.920 175.510 0.072 0.000 1.044 45 N CA 0.837 54.003 53.050 0.194 0.000 0.847 45 N CB -0.598 37.919 38.487 0.050 0.000 1.030 45 N HN 0.269 nan 8.380 nan 0.000 0.422 46 L N 0.052 121.235 121.223 -0.067 0.000 2.081 46 L HA -0.238 4.109 4.340 0.012 0.000 0.212 46 L C 2.340 179.211 176.870 0.001 0.000 1.080 46 L CA 1.230 56.021 54.840 -0.082 0.000 0.754 46 L CB -0.650 41.299 42.059 -0.184 0.000 0.893 46 L HN 0.210 nan 8.230 nan 0.000 0.433 47 Y N 0.630 120.797 120.300 -0.221 0.000 2.114 47 Y HA -0.310 4.248 4.550 0.013 0.000 0.282 47 Y C 2.198 177.924 175.900 -0.291 0.000 1.165 47 Y CA 1.583 59.492 58.100 -0.318 0.000 1.148 47 Y CB -0.585 37.565 38.460 -0.517 0.000 0.972 47 Y HN -0.008 nan 8.280 nan 0.000 0.504 48 F N -1.317 118.512 119.950 -0.201 0.000 2.206 48 F HA -0.139 4.393 4.527 0.010 0.000 0.298 48 F C 2.356 177.992 175.800 -0.273 0.000 1.090 48 F CA 1.203 59.038 58.000 -0.277 0.000 1.323 48 F CB -0.781 38.151 39.000 -0.114 0.000 1.028 48 F HN -0.133 nan 8.300 nan 0.000 0.492 49 V N -0.976 118.850 119.914 -0.147 0.000 2.295 49 V HA -0.316 3.811 4.120 0.012 0.000 0.246 49 V C 1.957 177.828 176.094 -0.373 0.000 1.049 49 V CA 1.809 63.866 62.300 -0.406 0.000 1.024 49 V CB -0.895 30.420 31.823 -0.847 0.000 0.648 49 V HN 0.278 nan 8.190 nan 0.000 0.447 50 Y N 0.655 120.787 120.300 -0.280 0.000 2.242 50 Y HA -0.184 4.373 4.550 0.011 0.000 0.291 50 Y C 2.849 178.669 175.900 -0.133 0.000 1.137 50 Y CA 1.666 59.662 58.100 -0.173 0.000 1.181 50 Y CB -0.485 37.907 38.460 -0.113 0.000 0.989 50 Y HN 0.159 nan 8.280 nan 0.000 0.527 51 S N -0.092 115.553 115.700 -0.092 0.000 2.353 51 S HA -0.284 4.193 4.470 0.012 0.000 0.222 51 S C 2.385 176.961 174.600 -0.040 0.000 1.035 51 S CA 1.170 59.297 58.200 -0.122 0.000 1.025 51 S CB -0.819 62.203 63.200 -0.298 0.000 0.902 51 S HN 0.540 nan 8.310 nan 0.000 0.440 52 A N 1.622 124.404 122.820 -0.063 0.000 1.873 52 A HA -0.193 4.134 4.320 0.012 0.000 0.218 52 A C 2.188 179.766 177.584 -0.010 0.000 1.193 52 A CA 2.112 54.125 52.037 -0.039 0.000 0.629 52 A CB -0.787 18.167 19.000 -0.076 0.000 0.826 52 A HN 0.537 nan 8.150 nan 0.000 0.447 53 M N -0.834 118.740 119.600 -0.043 0.000 2.086 53 M HA -0.207 4.280 4.480 0.012 0.000 0.261 53 M C 1.921 178.313 176.300 0.153 0.000 1.067 53 M CA 2.322 57.635 55.300 0.021 0.000 1.116 53 M CB -0.202 32.356 32.600 -0.070 0.000 1.348 53 M HN 0.521 nan 8.290 nan 0.000 0.407 54 E N -0.238 120.070 120.200 0.181 0.000 2.204 54 E HA -0.218 4.139 4.350 0.012 0.000 0.194 54 E C 1.840 178.552 176.600 0.187 0.000 0.989 54 E CA 1.339 57.879 56.400 0.232 0.000 0.824 54 E CB -0.023 29.815 29.700 0.230 0.000 0.756 54 E HN 0.622 nan 8.360 nan 0.000 0.477 55 E N 0.642 120.918 120.200 0.128 0.000 2.028 55 E HA -0.197 4.160 4.350 0.012 0.000 0.190 55 E C 1.737 178.408 176.600 0.119 0.000 0.984 55 E CA 0.849 57.310 56.400 0.102 0.000 0.800 55 E CB 0.208 29.945 29.700 0.062 0.000 0.758 55 E HN 0.113 nan 8.360 nan 0.000 0.448 56 E N 0.353 120.638 120.200 0.142 0.000 2.077 56 E HA -0.205 4.152 4.350 0.012 0.000 0.193 56 E C 1.978 178.781 176.600 0.339 0.000 0.989 56 E CA 0.972 57.502 56.400 0.217 0.000 0.800 56 E CB -0.280 29.547 29.700 0.213 0.000 0.746 56 E HN 0.289 nan 8.360 nan 0.000 0.452 57 M N 0.797 120.581 119.600 0.307 0.000 2.213 57 M HA -0.075 4.412 4.480 0.012 0.000 0.263 57 M C 2.000 178.484 176.300 0.306 0.000 1.062 57 M CA 1.386 56.907 55.300 0.368 0.000 1.105 57 M CB -0.281 32.557 32.600 0.396 0.000 1.385 57 M HN 0.077 nan 8.290 nan 0.000 0.417 58 A N -0.668 122.299 122.820 0.245 0.000 2.015 58 A HA -0.137 4.190 4.320 0.012 0.000 0.219 58 A C 2.121 179.647 177.584 -0.096 0.000 1.163 58 A CA 1.406 53.507 52.037 0.106 0.000 0.646 58 A CB -0.568 18.528 19.000 0.161 0.000 0.806 58 A HN 0.533 nan 8.150 nan 0.000 0.448 59 K N -1.284 119.049 120.400 -0.111 0.000 2.211 59 K HA -0.045 4.282 4.320 0.012 0.000 0.203 59 K C 0.040 176.321 176.600 -0.531 0.000 1.050 59 K CA 1.013 57.086 56.287 -0.356 0.000 0.945 59 K CB -0.166 32.013 32.500 -0.536 0.000 0.732 59 K HN 0.569 nan 8.250 nan 0.000 0.451 60 F N 1.493 121.388 119.950 -0.092 0.000 2.730 60 F HA 0.144 4.678 4.527 0.012 0.000 0.295 60 F C 1.389 177.082 175.800 -0.177 0.000 1.143 60 F CA -0.421 57.532 58.000 -0.078 0.000 1.367 60 F CB 0.124 39.064 39.000 -0.101 0.000 0.970 60 F HN -0.056 nan 8.300 nan 0.000 0.514 61 K N -0.381 119.825 120.400 -0.322 0.000 2.211 61 K HA -0.170 4.157 4.320 0.012 0.000 0.204 61 K C -0.082 176.352 176.600 -0.276 0.000 1.047 61 K CA 2.021 57.870 56.287 -0.730 0.000 0.935 61 K CB -0.355 31.567 32.500 -0.964 0.000 0.728 61 K HN 0.239 nan 8.250 nan 0.000 0.452 62 D N -0.568 119.768 120.400 -0.105 0.000 2.538 62 D HA -0.001 4.646 4.640 0.012 0.000 0.231 62 D C -0.160 176.187 176.300 0.079 0.000 1.229 62 D CA -0.466 53.524 54.000 -0.017 0.000 0.828 62 D CB -0.165 40.611 40.800 -0.040 0.000 1.035 62 D HN 0.262 nan 8.370 nan 0.000 0.495 63 H N 1.364 120.474 119.070 0.067 0.000 2.707 63 H HA 0.092 4.655 4.556 0.012 0.000 0.359 63 H C -1.566 173.823 175.328 0.102 0.000 1.113 63 H CA -1.280 54.849 56.048 0.134 0.000 1.422 63 H CB 1.609 31.544 29.762 0.289 0.000 1.443 63 H HN -0.249 nan 8.280 nan 0.000 0.591 64 P HA -0.176 nan 4.420 nan 0.000 0.217 64 P C 1.124 178.367 177.300 -0.094 0.000 1.151 64 P CA 1.684 64.638 63.100 -0.244 0.000 0.849 64 P CB 0.328 31.808 31.700 -0.366 0.000 0.787 65 I N -2.797 117.800 120.570 0.046 0.000 2.962 65 I HA -0.060 4.117 4.170 0.012 0.000 0.246 65 I C 1.772 177.997 176.117 0.180 0.000 1.091 65 I CA 0.159 61.500 61.300 0.068 0.000 1.469 65 I CB -0.636 37.444 38.000 0.134 0.000 1.324 65 I HN -0.237 nan 8.210 nan 0.000 0.461 66 L N 1.433 122.844 121.223 0.313 0.000 2.137 66 L HA -0.223 4.124 4.340 0.012 0.000 0.213 66 L C 2.812 179.811 176.870 0.215 0.000 1.085 66 L CA 2.194 57.135 54.840 0.169 0.000 0.760 66 L CB -1.604 40.478 42.059 0.039 0.000 0.893 66 L HN 0.401 nan 8.230 nan 0.000 0.434 67 S N -1.789 114.066 115.700 0.258 0.000 2.440 67 S HA -0.239 4.238 4.470 0.012 0.000 0.238 67 S C 1.828 176.492 174.600 0.108 0.000 1.010 67 S CA 1.206 59.505 58.200 0.166 0.000 0.972 67 S CB -0.637 62.643 63.200 0.133 0.000 0.774 67 S HN 0.531 nan 8.310 nan 0.000 0.501 68 H N 1.850 120.901 119.070 -0.030 0.000 2.436 68 H HA 0.280 4.843 4.556 0.012 0.000 0.294 68 H C 1.669 176.863 175.328 -0.223 0.000 1.048 68 H CA 1.297 57.287 56.048 -0.097 0.000 1.353 68 H CB -0.203 29.533 29.762 -0.044 0.000 1.414 68 H HN 0.746 nan 8.280 nan 0.000 0.536 69 I N -3.184 117.368 120.570 -0.030 0.000 3.816 69 I HA 0.153 4.330 4.170 0.012 0.000 0.334 69 I C -0.525 175.536 176.117 -0.093 0.000 1.551 69 I CA -0.492 60.758 61.300 -0.083 0.000 1.153 69 I CB -0.053 37.985 38.000 0.063 0.000 1.197 69 I HN -0.081 nan 8.210 nan 0.000 0.439 70 Y N 2.492 122.539 120.300 -0.421 0.000 2.650 70 Y HA 0.494 5.051 4.550 0.012 0.000 0.343 70 Y C -1.247 174.405 175.900 -0.414 0.000 1.078 70 Y CA -1.254 56.700 58.100 -0.243 0.000 1.356 70 Y CB 0.117 38.510 38.460 -0.111 0.000 1.204 70 Y HN 0.150 nan 8.280 nan 0.000 0.508 71 F N 8.085 127.910 119.950 -0.208 0.000 2.453 71 F HA 0.349 4.883 4.527 0.012 0.000 0.358 71 F C -1.636 173.974 175.800 -0.317 0.000 1.129 71 F CA -2.695 55.226 58.000 -0.133 0.000 1.200 71 F CB 0.987 40.160 39.000 0.289 0.000 1.431 71 F HN 0.382 nan 8.300 nan 0.000 0.503 72 P HA -0.191 nan 4.420 nan 0.000 0.227 72 P C 0.485 177.724 177.300 -0.101 0.000 1.145 72 P CA 1.250 64.183 63.100 -0.278 0.000 0.769 72 P CB 0.281 31.828 31.700 -0.255 0.000 0.769 73 E N -0.530 119.642 120.200 -0.047 0.000 2.427 73 E HA 0.007 4.364 4.350 0.012 0.000 0.196 73 E C 1.967 178.509 176.600 -0.097 0.000 1.028 73 E CA 0.511 56.872 56.400 -0.065 0.000 0.864 73 E CB -0.582 29.069 29.700 -0.082 0.000 0.813 73 E HN 0.323 nan 8.360 nan 0.000 0.514 74 L N 0.468 121.611 121.223 -0.132 0.000 2.307 74 L HA 0.051 4.398 4.340 0.012 0.000 0.211 74 L C 0.265 177.142 176.870 0.012 0.000 1.099 74 L CA -0.052 54.729 54.840 -0.098 0.000 0.816 74 L CB -0.387 41.370 42.059 -0.504 0.000 0.952 74 L HN 0.058 nan 8.230 nan 0.000 0.455 75 N N 1.529 120.210 118.700 -0.033 0.000 2.034 75 N HA -0.143 4.604 4.740 0.012 0.000 0.293 75 N C 0.580 176.115 175.510 0.043 0.000 1.336 75 N CA -0.136 52.968 53.050 0.092 0.000 0.819 75 N CB 0.440 38.958 38.487 0.051 0.000 1.071 75 N HN 0.188 nan 8.380 nan 0.000 0.495 76 R N 2.542 123.088 120.500 0.077 0.000 2.308 76 R HA 0.012 4.359 4.340 0.012 0.000 0.202 76 R C 1.757 177.983 176.300 -0.123 0.000 0.898 76 R CA 0.117 56.115 56.100 -0.171 0.000 1.046 76 R CB -0.132 29.849 30.300 -0.531 0.000 1.026 76 R HN 0.588 nan 8.270 nan 0.000 0.512 77 K N 1.442 121.836 120.400 -0.009 0.000 2.015 77 K HA -0.266 4.061 4.320 0.012 0.000 0.216 77 K C 1.563 178.190 176.600 0.046 0.000 1.052 77 K CA 1.980 58.278 56.287 0.018 0.000 0.937 77 K CB 0.226 32.748 32.500 0.037 0.000 0.719 77 K HN -0.055 nan 8.250 nan 0.000 0.446 78 Q N 0.350 120.167 119.800 0.028 0.000 2.061 78 Q HA -0.155 4.193 4.340 0.012 0.000 0.204 78 Q C 2.210 178.184 176.000 -0.043 0.000 0.984 78 Q CA 2.242 58.056 55.803 0.018 0.000 0.846 78 Q CB -0.491 28.255 28.738 0.013 0.000 0.902 78 Q HN 0.544 nan 8.270 nan 0.000 0.421 79 S N -0.304 115.349 115.700 -0.078 0.000 2.399 79 S HA -0.123 4.354 4.470 0.012 0.000 0.231 79 S C 1.756 176.291 174.600 -0.107 0.000 1.022 79 S CA 0.891 59.028 58.200 -0.106 0.000 0.983 79 S CB -0.324 62.780 63.200 -0.161 0.000 0.803 79 S HN 0.230 nan 8.310 nan 0.000 0.480 80 L N 1.878 123.037 121.223 -0.106 0.000 2.217 80 L HA 0.180 4.527 4.340 0.012 0.000 0.211 80 L C 2.522 179.224 176.870 -0.280 0.000 1.107 80 L CA 1.485 56.227 54.840 -0.163 0.000 0.783 80 L CB -0.958 41.012 42.059 -0.149 0.000 0.919 80 L HN 0.405 nan 8.230 nan 0.000 0.442 81 E N -1.278 118.755 120.200 -0.278 0.000 2.152 81 E HA -0.222 4.135 4.350 0.012 0.000 0.192 81 E C 2.046 178.262 176.600 -0.640 0.000 0.983 81 E CA 0.773 56.780 56.400 -0.654 0.000 0.818 81 E CB -0.002 29.543 29.700 -0.258 0.000 0.758 81 E HN 0.589 nan 8.360 nan 0.000 0.467 82 Q N 0.536 120.154 119.800 -0.303 0.000 2.124 82 Q HA -0.174 4.173 4.340 0.012 0.000 0.202 82 Q C 1.534 177.426 176.000 -0.180 0.000 0.977 82 Q CA 1.246 56.927 55.803 -0.203 0.000 0.850 82 Q CB 0.101 28.772 28.738 -0.112 0.000 0.901 82 Q HN 0.195 nan 8.270 nan 0.000 0.429 83 D N 0.323 120.635 120.400 -0.146 0.000 2.144 83 D HA -0.095 4.552 4.640 0.012 0.000 0.200 83 D C 1.810 178.168 176.300 0.096 0.000 0.978 83 D CA 0.793 54.817 54.000 0.040 0.000 0.833 83 D CB -0.047 40.829 40.800 0.127 0.000 0.961 83 D HN 0.189 nan 8.370 nan 0.000 0.470 84 L N 0.319 121.400 121.223 -0.237 0.000 2.083 84 L HA -0.202 4.145 4.340 0.012 0.000 0.209 84 L C 2.509 179.255 176.870 -0.206 0.000 1.083 84 L CA 0.964 55.669 54.840 -0.224 0.000 0.752 84 L CB -0.331 41.248 42.059 -0.801 0.000 0.899 84 L HN 0.005 nan 8.230 nan 0.000 0.433 85 Q N 0.093 119.572 119.800 -0.535 0.000 2.096 85 Q HA -0.279 4.069 4.340 0.012 0.000 0.204 85 Q C 2.081 178.076 176.000 -0.008 0.000 0.982 85 Q CA 2.115 57.788 55.803 -0.217 0.000 0.850 85 Q CB -0.387 28.254 28.738 -0.161 0.000 0.901 85 Q HN 0.430 nan 8.270 nan 0.000 0.422 86 F N -0.632 119.212 119.950 -0.177 0.000 2.113 86 F HA -0.139 4.398 4.527 0.017 0.000 0.297 86 F C 1.324 176.942 175.800 -0.303 0.000 1.103 86 F CA 1.450 59.297 58.000 -0.255 0.000 1.248 86 F CB -0.280 38.483 39.000 -0.394 0.000 0.999 86 F HN 0.157 nan 8.300 nan 0.000 0.475 87 Y N -2.294 117.928 120.300 -0.129 0.000 2.395 87 Y HA -0.114 4.441 4.550 0.009 0.000 0.293 87 Y C 1.554 177.209 175.900 -0.409 0.000 1.123 87 Y CA 1.233 59.147 58.100 -0.309 0.000 1.227 87 Y CB -0.308 38.035 38.460 -0.195 0.000 1.012 87 Y HN 0.070 nan 8.280 nan 0.000 0.552 88 Y N -0.968 119.375 120.300 0.072 0.000 2.535 88 Y HA 0.411 4.965 4.550 0.006 0.000 0.266 88 Y C 1.379 177.323 175.900 0.072 0.000 1.088 88 Y CA 0.314 58.469 58.100 0.092 0.000 1.285 88 Y CB 0.494 39.058 38.460 0.172 0.000 1.166 88 Y HN 0.013 nan 8.280 nan 0.000 0.525 89 G N -0.334 108.582 108.800 0.193 0.000 2.710 89 G HA2 -0.244 3.723 3.960 0.012 0.000 0.668 89 G HA3 -0.244 3.723 3.960 0.012 0.000 0.668 89 G C 0.790 175.849 174.900 0.264 0.000 1.320 89 G CA -0.228 44.960 45.100 0.146 0.000 0.860 89 G HN 0.041 nan 8.290 nan 0.000 0.538 90 S N 0.277 116.087 115.700 0.182 0.000 2.407 90 S HA -0.169 4.309 4.470 0.012 0.000 0.235 90 S C 1.747 176.409 174.600 0.104 0.000 1.036 90 S CA 1.866 60.170 58.200 0.173 0.000 1.013 90 S CB -0.241 63.011 63.200 0.086 0.000 0.820 90 S HN 0.638 nan 8.310 nan 0.000 0.476 91 N N 1.468 120.217 118.700 0.082 0.000 2.362 91 N HA 0.036 4.784 4.740 0.012 0.000 0.211 91 N C 1.066 176.561 175.510 -0.025 0.000 1.170 91 N CA 0.032 53.074 53.050 -0.015 0.000 0.828 91 N CB -0.276 38.212 38.487 0.003 0.000 1.034 91 N HN 0.731 nan 8.380 nan 0.000 0.475 92 W N 1.027 122.316 121.300 -0.018 0.000 2.331 92 W HA -0.132 4.533 4.660 0.008 0.000 0.291 92 W C 0.941 177.354 176.519 -0.177 0.000 1.214 92 W CA 0.234 57.525 57.345 -0.090 0.000 1.228 92 W CB -0.803 28.634 29.460 -0.038 0.000 1.135 92 W HN -0.021 nan 8.180 nan 0.000 0.537 93 R N 1.026 120.985 120.500 -0.902 0.000 2.127 93 R HA -0.164 4.184 4.340 0.012 0.000 0.238 93 R C 2.457 178.566 176.300 -0.319 0.000 1.134 93 R CA 2.423 58.040 56.100 -0.803 0.000 0.975 93 R CB -0.768 29.052 30.300 -0.800 0.000 0.865 93 R HN 0.495 nan 8.270 nan 0.000 0.447 94 Q N -1.183 118.475 119.800 -0.237 0.000 2.402 94 Q HA 0.017 4.365 4.340 0.012 0.000 0.206 94 Q C 1.112 177.055 176.000 -0.096 0.000 0.919 94 Q CA 0.673 56.398 55.803 -0.129 0.000 0.923 94 Q CB 0.365 29.043 28.738 -0.100 0.000 1.048 94 Q HN 0.169 nan 8.270 nan 0.000 0.515 95 E N 0.334 120.455 120.200 -0.131 0.000 2.307 95 E HA 0.055 4.413 4.350 0.012 0.000 0.195 95 E C 0.030 176.421 176.600 -0.348 0.000 0.975 95 E CA -0.064 56.234 56.400 -0.170 0.000 0.878 95 E CB 0.710 30.354 29.700 -0.095 0.000 0.845 95 E HN -0.021 nan 8.360 nan 0.000 0.488 96 V N 2.358 122.031 119.914 -0.402 0.000 2.655 96 V HA 0.157 4.284 4.120 0.012 0.000 0.300 96 V C -0.234 175.884 176.094 0.039 0.000 1.044 96 V CA 0.174 62.289 62.300 -0.309 0.000 1.095 96 V CB 0.600 32.350 31.823 -0.121 0.000 0.952 96 V HN 0.138 nan 8.190 nan 0.000 0.485 97 K N 6.767 127.242 120.400 0.125 0.000 2.495 97 K HA 0.525 4.852 4.320 0.012 0.000 0.268 97 K C -1.369 175.323 176.600 0.153 0.000 1.008 97 K CA -0.800 55.557 56.287 0.117 0.000 0.882 97 K CB 2.188 34.705 32.500 0.029 0.000 1.443 97 K HN 0.621 nan 8.250 nan 0.000 0.447 98 I N 1.469 121.961 120.570 -0.129 0.000 2.474 98 I HA 0.262 4.439 4.170 0.012 0.000 0.294 98 I C 0.063 176.115 176.117 -0.108 0.000 1.005 98 I CA -0.366 60.819 61.300 -0.191 0.000 1.113 98 I CB 1.935 39.507 38.000 -0.713 0.000 1.289 98 I HN 0.942 nan 8.210 nan 0.000 0.436 99 S N 5.518 121.192 115.700 -0.045 0.000 2.681 99 S HA 0.474 4.951 4.470 0.012 0.000 0.270 99 S C 1.154 175.722 174.600 -0.053 0.000 1.209 99 S CA 0.013 58.190 58.200 -0.038 0.000 0.988 99 S CB 1.631 64.820 63.200 -0.019 0.000 1.006 99 S HN 0.811 nan 8.310 nan 0.000 0.558 100 A N 1.227 124.021 122.820 -0.042 0.000 1.877 100 A HA 0.130 4.457 4.320 0.012 0.000 0.216 100 A C 2.415 179.978 177.584 -0.035 0.000 1.186 100 A CA 1.956 53.968 52.037 -0.042 0.000 0.620 100 A CB -1.773 17.208 19.000 -0.033 0.000 0.822 100 A HN 1.375 nan 8.150 nan 0.000 0.443 101 A N -0.567 122.233 122.820 -0.032 0.000 1.902 101 A HA 0.125 4.452 4.320 0.012 0.000 0.217 101 A C 2.411 179.998 177.584 0.004 0.000 1.181 101 A CA 1.919 53.938 52.037 -0.031 0.000 0.623 101 A CB -1.373 17.597 19.000 -0.051 0.000 0.818 101 A HN 0.755 nan 8.150 nan 0.000 0.443 102 G N -0.988 107.813 108.800 0.002 0.000 2.422 102 G HA2 -0.242 3.725 3.960 0.012 0.000 0.218 102 G HA3 -0.242 3.725 3.960 0.012 0.000 0.218 102 G C 1.613 176.521 174.900 0.013 0.000 1.146 102 G CA 1.317 46.435 45.100 0.030 0.000 0.769 102 G HN 0.552 nan 8.290 nan 0.000 0.547 103 Q N 0.787 120.564 119.800 -0.038 0.000 2.079 103 Q HA 0.175 4.522 4.340 0.012 0.000 0.200 103 Q C 2.654 178.645 176.000 -0.015 0.000 0.974 103 Q CA 1.810 57.577 55.803 -0.061 0.000 0.840 103 Q CB -0.632 28.054 28.738 -0.086 0.000 0.898 103 Q HN 0.343 nan 8.270 nan 0.000 0.430 104 A N -0.502 122.316 122.820 -0.002 0.000 1.902 104 A HA -0.201 4.126 4.320 0.012 0.000 0.217 104 A C 1.986 179.599 177.584 0.048 0.000 1.181 104 A CA 1.535 53.573 52.037 0.002 0.000 0.623 104 A CB -1.086 17.902 19.000 -0.021 0.000 0.818 104 A HN 0.572 nan 8.150 nan 0.000 0.443 105 Y N 0.648 120.898 120.300 -0.084 0.000 2.070 105 Y HA -0.198 4.359 4.550 0.011 0.000 0.280 105 Y C 2.608 178.433 175.900 -0.124 0.000 1.148 105 Y CA 1.552 59.592 58.100 -0.100 0.000 1.125 105 Y CB -0.848 37.540 38.460 -0.119 0.000 0.975 105 Y HN 0.073 nan 8.280 nan 0.000 0.492 106 V N 0.622 120.589 119.914 0.089 0.000 2.324 106 V HA -0.331 3.796 4.120 0.012 0.000 0.250 106 V C 2.147 178.230 176.094 -0.017 0.000 1.060 106 V CA 2.245 64.528 62.300 -0.029 0.000 1.042 106 V CB -0.693 31.101 31.823 -0.047 0.000 0.650 106 V HN 0.362 nan 8.190 nan 0.000 0.450 107 D N -0.377 120.022 120.400 -0.001 0.000 2.104 107 D HA -0.192 4.456 4.640 0.012 0.000 0.194 107 D C 2.311 178.608 176.300 -0.006 0.000 0.994 107 D CA 1.451 55.446 54.000 -0.009 0.000 0.830 107 D CB -0.294 40.500 40.800 -0.010 0.000 0.959 107 D HN 0.281 nan 8.370 nan 0.000 0.452 108 R N 0.938 121.442 120.500 0.007 0.000 2.081 108 R HA -0.082 4.265 4.340 0.012 0.000 0.235 108 R C 2.055 178.330 176.300 -0.040 0.000 1.131 108 R CA 1.045 57.149 56.100 0.007 0.000 0.960 108 R CB -0.834 29.487 30.300 0.036 0.000 0.856 108 R HN 0.044 nan 8.270 nan 0.000 0.436 109 V N 1.431 121.269 119.914 -0.127 0.000 2.287 109 V HA -0.270 3.857 4.120 0.012 0.000 0.248 109 V C 2.511 178.556 176.094 -0.082 0.000 1.053 109 V CA 2.167 64.333 62.300 -0.224 0.000 1.027 109 V CB -0.551 31.122 31.823 -0.251 0.000 0.646 109 V HN 0.299 nan 8.190 nan 0.000 0.447 110 R N -0.447 120.026 120.500 -0.044 0.000 2.096 110 R HA -0.122 4.226 4.340 0.012 0.000 0.235 110 R C 2.278 178.582 176.300 0.007 0.000 1.127 110 R CA 1.178 57.274 56.100 -0.006 0.000 0.968 110 R CB -0.731 29.566 30.300 -0.005 0.000 0.861 110 R HN 0.480 nan 8.270 nan 0.000 0.440 111 Q N 0.716 120.517 119.800 0.001 0.000 1.990 111 Q HA -0.057 4.291 4.340 0.012 0.000 0.200 111 Q C 2.187 178.195 176.000 0.013 0.000 0.980 111 Q CA 1.333 57.142 55.803 0.010 0.000 0.832 111 Q CB -0.520 28.224 28.738 0.010 0.000 0.897 111 Q HN 0.079 nan 8.270 nan 0.000 0.427 112 V N 1.330 121.252 119.914 0.014 0.000 2.380 112 V HA -0.296 3.831 4.120 0.012 0.000 0.251 112 V C 2.300 178.381 176.094 -0.021 0.000 1.063 112 V CA 1.873 64.182 62.300 0.015 0.000 1.055 112 V CB -1.008 30.854 31.823 0.065 0.000 0.657 112 V HN 0.444 nan 8.190 nan 0.000 0.455 113 A N -0.898 121.915 122.820 -0.013 0.000 2.121 113 A HA 0.103 4.430 4.320 0.012 0.000 0.218 113 A C 2.229 179.849 177.584 0.059 0.000 1.154 113 A CA 1.639 53.668 52.037 -0.012 0.000 0.679 113 A CB -0.349 18.702 19.000 0.085 0.000 0.795 113 A HN 0.582 nan 8.150 nan 0.000 0.458 114 A N -0.985 121.866 122.820 0.052 0.000 2.044 114 A HA 0.163 4.490 4.320 0.012 0.000 0.213 114 A C 2.120 179.734 177.584 0.049 0.000 1.169 114 A CA 1.824 53.903 52.037 0.070 0.000 0.724 114 A CB -0.308 18.723 19.000 0.052 0.000 0.840 114 A HN 0.678 nan 8.150 nan 0.000 0.463 115 T N -5.557 109.010 114.554 0.022 0.000 2.955 115 T HA 0.552 4.909 4.350 0.012 0.000 0.251 115 T C 0.556 175.256 174.700 -0.001 0.000 1.002 115 T CA 0.790 62.900 62.100 0.016 0.000 0.970 115 T CB 0.453 69.330 68.868 0.015 0.000 1.091 115 T HN 0.888 nan 8.240 nan 0.000 0.495 116 A N 2.383 125.187 122.820 -0.027 0.000 3.415 116 A HA 0.572 4.899 4.320 0.012 0.000 0.244 116 A C -1.676 175.840 177.584 -0.115 0.000 0.988 116 A CA -0.936 51.074 52.037 -0.046 0.000 0.991 116 A CB 0.530 19.518 19.000 -0.020 0.000 1.240 116 A HN 0.171 nan 8.150 nan 0.000 0.541 117 P HA -0.289 nan 4.420 nan 0.000 0.218 117 P C 1.140 178.211 177.300 -0.382 0.000 1.147 117 P CA 1.879 64.678 63.100 -0.502 0.000 0.827 117 P CB 0.202 31.321 31.700 -0.968 0.000 0.778 118 E N 0.634 120.709 120.200 -0.208 0.000 2.268 118 E HA -0.121 4.237 4.350 0.012 0.000 0.195 118 E C 2.062 178.628 176.600 -0.057 0.000 0.995 118 E CA 0.688 57.021 56.400 -0.110 0.000 0.836 118 E CB -1.303 28.375 29.700 -0.036 0.000 0.763 118 E HN 0.329 nan 8.360 nan 0.000 0.491 119 L N 0.231 121.429 121.223 -0.042 0.000 2.456 119 L HA -0.082 4.265 4.340 0.012 0.000 0.224 119 L C 2.127 179.041 176.870 0.072 0.000 1.148 119 L CA 0.071 54.916 54.840 0.010 0.000 0.825 119 L CB -0.336 41.738 42.059 0.025 0.000 0.937 119 L HN 0.098 nan 8.230 nan 0.000 0.450 120 L N -0.623 120.628 121.223 0.048 0.000 2.265 120 L HA -0.139 4.208 4.340 0.012 0.000 0.215 120 L C 2.327 179.303 176.870 0.176 0.000 1.117 120 L CA 1.238 56.152 54.840 0.124 0.000 0.782 120 L CB -0.615 41.437 42.059 -0.012 0.000 0.914 120 L HN 0.078 nan 8.230 nan 0.000 0.441 121 V N -0.884 119.103 119.914 0.122 0.000 2.809 121 V HA -0.122 4.005 4.120 0.012 0.000 0.256 121 V C 2.390 178.621 176.094 0.229 0.000 1.080 121 V CA 1.328 63.736 62.300 0.180 0.000 1.102 121 V CB -0.089 31.796 31.823 0.103 0.000 0.705 121 V HN 0.402 nan 8.190 nan 0.000 0.475 122 A N -1.262 121.640 122.820 0.136 0.000 1.929 122 A HA -0.150 4.177 4.320 0.012 0.000 0.216 122 A C 2.088 179.733 177.584 0.102 0.000 1.176 122 A CA 1.523 53.624 52.037 0.107 0.000 0.628 122 A CB -0.761 18.207 19.000 -0.052 0.000 0.816 122 A HN 0.715 nan 8.150 nan 0.000 0.444 123 H N -0.705 118.471 119.070 0.178 0.000 2.363 123 H HA -0.058 4.505 4.556 0.012 0.000 0.301 123 H C 2.669 178.065 175.328 0.113 0.000 1.074 123 H CA 1.570 57.691 56.048 0.122 0.000 1.354 123 H CB -0.344 29.470 29.762 0.087 0.000 1.397 123 H HN 0.563 nan 8.280 nan 0.000 0.516 124 S N 0.325 116.242 115.700 0.361 0.000 2.368 124 S HA -0.206 4.272 4.470 0.012 0.000 0.225 124 S C 2.175 177.060 174.600 0.476 0.000 1.030 124 S CA 1.271 59.776 58.200 0.509 0.000 0.999 124 S CB -0.477 63.111 63.200 0.647 0.000 0.844 124 S HN 0.469 nan 8.310 nan 0.000 0.459 125 Y N 2.257 122.768 120.300 0.352 0.000 2.089 125 Y HA -0.101 4.457 4.550 0.013 0.000 0.282 125 Y C 2.548 178.560 175.900 0.187 0.000 1.139 125 Y CA 2.459 60.746 58.100 0.313 0.000 1.123 125 Y CB -1.227 37.400 38.460 0.279 0.000 0.980 125 Y HN 0.264 nan 8.280 nan 0.000 0.493 126 T N 1.531 116.054 114.554 -0.053 0.000 2.699 126 T HA -0.194 4.163 4.350 0.012 0.000 0.268 126 T C 1.860 176.401 174.700 -0.265 0.000 1.036 126 T CA 1.746 63.710 62.100 -0.227 0.000 1.147 126 T CB -0.113 68.698 68.868 -0.093 0.000 0.862 126 T HN 0.202 nan 8.240 nan 0.000 0.446 127 R N -0.117 120.270 120.500 -0.188 0.000 2.033 127 R HA 0.169 4.516 4.340 0.012 0.000 0.219 127 R C 2.289 178.542 176.300 -0.078 0.000 1.223 127 R CA 1.029 57.015 56.100 -0.191 0.000 0.971 127 R CB -1.363 28.658 30.300 -0.464 0.000 0.855 127 R HN 0.409 nan 8.270 nan 0.000 0.452 128 Y N 1.351 121.717 120.300 0.111 0.000 2.114 128 Y HA -0.203 4.354 4.550 0.012 0.000 0.282 128 Y C 2.247 178.046 175.900 -0.168 0.000 1.165 128 Y CA 1.031 59.157 58.100 0.043 0.000 1.148 128 Y CB -0.878 37.606 38.460 0.041 0.000 0.972 128 Y HN -0.006 nan 8.280 nan 0.000 0.504 129 L N -0.042 121.101 121.223 -0.133 0.000 2.275 129 L HA 0.021 4.368 4.340 0.012 0.000 0.215 129 L C 2.241 179.030 176.870 -0.134 0.000 1.119 129 L CA 1.811 56.515 54.840 -0.227 0.000 0.790 129 L CB -1.111 40.830 42.059 -0.196 0.000 0.919 129 L HN 0.222 nan 8.230 nan 0.000 0.443 130 G N -1.533 107.198 108.800 -0.115 0.000 2.411 130 G HA2 -0.172 3.796 3.960 0.012 0.000 0.213 130 G HA3 -0.172 3.796 3.960 0.012 0.000 0.213 130 G C 1.238 176.175 174.900 0.062 0.000 1.166 130 G CA 0.499 45.591 45.100 -0.013 0.000 0.802 130 G HN 0.348 nan 8.290 nan 0.000 0.533 131 D N 0.411 120.862 120.400 0.086 0.000 2.144 131 D HA -0.091 4.556 4.640 0.012 0.000 0.199 131 D C 2.362 178.746 176.300 0.141 0.000 0.984 131 D CA 0.525 54.609 54.000 0.141 0.000 0.834 131 D CB -0.153 40.760 40.800 0.189 0.000 0.955 131 D HN 0.173 nan 8.370 nan 0.000 0.465 132 L N 0.676 121.875 121.223 -0.039 0.000 2.093 132 L HA -0.081 4.266 4.340 0.012 0.000 0.208 132 L C 2.192 179.016 176.870 -0.076 0.000 1.085 132 L CA 1.472 56.173 54.840 -0.232 0.000 0.755 132 L CB -0.339 41.499 42.059 -0.368 0.000 0.904 132 L HN -0.133 nan 8.230 nan 0.000 0.435 133 S N -1.359 114.332 115.700 -0.015 0.000 2.421 133 S HA 0.094 4.571 4.470 0.012 0.000 0.224 133 S C 1.696 176.333 174.600 0.061 0.000 1.035 133 S CA 0.703 58.916 58.200 0.021 0.000 0.953 133 S CB -0.140 63.078 63.200 0.031 0.000 0.810 133 S HN 0.552 nan 8.310 nan 0.000 0.497 134 G N 0.760 109.621 108.800 0.100 0.000 2.833 134 G HA2 0.295 4.262 3.960 0.012 0.000 0.210 134 G HA3 0.295 4.262 3.960 0.012 0.000 0.210 134 G C 1.331 176.305 174.900 0.124 0.000 1.139 134 G CA 0.434 45.607 45.100 0.121 0.000 0.771 134 G HN 0.496 nan 8.290 nan 0.000 0.535 135 G N 1.002 109.902 108.800 0.168 0.000 2.597 135 G HA2 -0.315 3.652 3.960 0.012 0.000 0.222 135 G HA3 -0.315 3.652 3.960 0.012 0.000 0.222 135 G C 1.768 176.722 174.900 0.091 0.000 1.135 135 G CA 1.249 46.493 45.100 0.240 0.000 0.759 135 G HN 0.375 nan 8.290 nan 0.000 0.595 136 Q N 0.026 119.858 119.800 0.053 0.000 2.083 136 Q HA 0.096 4.443 4.340 0.012 0.000 0.198 136 Q C 2.831 178.804 176.000 -0.045 0.000 0.969 136 Q CA 0.654 56.458 55.803 0.002 0.000 0.838 136 Q CB -0.288 28.458 28.738 0.014 0.000 0.900 136 Q HN 0.620 nan 8.270 nan 0.000 0.436 137 I N 0.535 121.094 120.570 -0.018 0.000 2.142 137 I HA -0.278 3.899 4.170 0.012 0.000 0.240 137 I C 2.254 178.340 176.117 -0.051 0.000 1.078 137 I CA 0.978 62.268 61.300 -0.016 0.000 1.343 137 I CB -0.414 37.604 38.000 0.030 0.000 1.046 137 I HN 0.119 nan 8.210 nan 0.000 0.405 138 L N 0.636 121.813 121.223 -0.076 0.000 2.079 138 L HA -0.247 4.100 4.340 0.012 0.000 0.210 138 L C 2.651 179.269 176.870 -0.421 0.000 1.081 138 L CA 1.413 56.180 54.840 -0.122 0.000 0.752 138 L CB -0.665 41.305 42.059 -0.149 0.000 0.896 138 L HN 0.259 nan 8.230 nan 0.000 0.433 139 K N 0.842 120.860 120.400 -0.637 0.000 2.002 139 K HA -0.251 4.076 4.320 0.012 0.000 0.209 139 K C 2.276 178.734 176.600 -0.238 0.000 1.048 139 K CA 1.677 57.648 56.287 -0.527 0.000 0.930 139 K CB -0.009 32.335 32.500 -0.260 0.000 0.714 139 K HN 0.119 nan 8.250 nan 0.000 0.438 140 K N 0.801 121.099 120.400 -0.169 0.000 2.026 140 K HA -0.117 4.210 4.320 0.012 0.000 0.208 140 K C 2.136 178.638 176.600 -0.163 0.000 1.048 140 K CA 1.518 57.724 56.287 -0.134 0.000 0.929 140 K CB -0.140 32.302 32.500 -0.096 0.000 0.713 140 K HN 0.154 nan 8.250 nan 0.000 0.439 141 I N 1.053 121.524 120.570 -0.166 0.000 2.194 141 I HA -0.314 3.863 4.170 0.012 0.000 0.246 141 I C 2.475 178.362 176.117 -0.383 0.000 1.093 141 I CA 1.300 62.450 61.300 -0.250 0.000 1.355 141 I CB -0.387 37.483 38.000 -0.217 0.000 1.046 141 I HN 0.321 nan 8.210 nan 0.000 0.413 142 A N 0.120 122.749 122.820 -0.318 0.000 1.841 142 A HA -0.248 4.079 4.320 0.012 0.000 0.214 142 A C 2.239 179.676 177.584 -0.245 0.000 1.195 142 A CA 1.446 53.290 52.037 -0.321 0.000 0.611 142 A CB -0.728 18.196 19.000 -0.127 0.000 0.835 142 A HN 0.417 nan 8.150 nan 0.000 0.443 143 Q N -0.436 119.255 119.800 -0.181 0.000 2.152 143 Q HA -0.203 4.144 4.340 0.012 0.000 0.206 143 Q C 1.846 177.730 176.000 -0.192 0.000 0.985 143 Q CA 1.635 57.339 55.803 -0.166 0.000 0.863 143 Q CB -0.196 28.454 28.738 -0.146 0.000 0.904 143 Q HN 0.618 nan 8.270 nan 0.000 0.422 144 N N -0.118 118.464 118.700 -0.196 0.000 2.207 144 N HA -0.045 4.702 4.740 0.012 0.000 0.182 144 N C 1.443 176.840 175.510 -0.188 0.000 1.020 144 N CA 1.212 54.151 53.050 -0.184 0.000 0.858 144 N CB -0.167 38.221 38.487 -0.165 0.000 0.991 144 N HN 0.189 nan 8.380 nan 0.000 0.427 145 A N -0.088 122.590 122.820 -0.236 0.000 2.168 145 A HA 0.094 4.421 4.320 0.012 0.000 0.215 145 A C 1.782 179.257 177.584 -0.181 0.000 1.152 145 A CA 0.881 52.776 52.037 -0.236 0.000 0.716 145 A CB -0.098 18.690 19.000 -0.354 0.000 0.794 145 A HN 0.221 nan 8.150 nan 0.000 0.465 146 M N -2.357 117.148 119.600 -0.158 0.000 2.268 146 M HA 0.208 4.696 4.480 0.012 0.000 0.355 146 M C -0.414 175.858 176.300 -0.046 0.000 0.938 146 M CA -0.097 55.157 55.300 -0.078 0.000 1.025 146 M CB 0.431 33.003 32.600 -0.046 0.000 1.773 146 M HN 0.418 nan 8.290 nan 0.000 0.613 147 N N 2.175 120.804 118.700 -0.118 0.000 2.621 147 N HA -0.117 4.631 4.740 0.012 0.000 0.269 147 N C -1.284 174.145 175.510 -0.135 0.000 1.154 147 N CA -0.173 52.766 53.050 -0.185 0.000 0.696 147 N CB -0.245 38.198 38.487 -0.074 0.000 0.878 147 N HN 0.100 nan 8.380 nan 0.000 0.550 148 L N 1.821 122.934 121.223 -0.183 0.000 2.843 148 L HA 0.212 4.559 4.340 0.012 0.000 0.234 148 L C 1.276 178.065 176.870 -0.135 0.000 1.264 148 L CA -0.019 54.751 54.840 -0.117 0.000 1.052 148 L CB -0.602 41.358 42.059 -0.166 0.000 1.372 148 L HN 0.373 nan 8.230 nan 0.000 0.466 149 H N -0.608 118.424 119.070 -0.064 0.000 2.368 149 H HA -0.133 4.429 4.556 0.011 0.000 0.292 149 H C 0.281 175.559 175.328 -0.083 0.000 1.117 149 H CA 1.635 57.648 56.048 -0.059 0.000 1.231 149 H CB 0.156 29.897 29.762 -0.035 0.000 1.359 149 H HN 0.347 nan 8.280 nan 0.000 0.490 150 D N -1.276 119.134 120.400 0.017 0.000 2.804 150 D HA 0.406 5.053 4.640 0.012 0.000 0.209 150 D C -0.448 175.717 176.300 -0.225 0.000 1.314 150 D CA 0.741 54.692 54.000 -0.081 0.000 0.894 150 D CB 1.465 42.246 40.800 -0.031 0.000 1.615 150 D HN 0.526 nan 8.370 nan 0.000 0.571 151 G N 0.723 109.309 108.800 -0.357 0.000 2.770 151 G HA2 0.456 4.423 3.960 0.012 0.000 0.686 151 G HA3 0.456 4.423 3.960 0.012 0.000 0.686 151 G C 0.604 174.780 174.900 -1.206 0.000 1.180 151 G CA 0.291 44.988 45.100 -0.671 0.000 0.767 151 G HN 1.323 nan 8.290 nan 0.000 0.646 152 G N -0.467 107.715 108.800 -1.030 0.000 2.176 152 G HA2 0.133 4.101 3.960 0.012 0.000 0.232 152 G HA3 0.133 4.101 3.960 0.012 0.000 0.232 152 G C 1.034 175.950 174.900 0.027 0.000 0.986 152 G CA 1.480 46.160 45.100 -0.701 0.000 0.643 152 G HN 2.654 nan 8.290 nan 0.000 0.522 153 T N -3.059 111.487 114.554 -0.013 0.000 3.337 153 T HA 0.675 5.032 4.350 0.012 0.000 0.299 153 T C 1.812 176.591 174.700 0.132 0.000 0.998 153 T CA 1.136 63.371 62.100 0.226 0.000 0.948 153 T CB 0.712 69.723 68.868 0.238 0.000 1.170 153 T HN 1.344 nan 8.240 nan 0.000 0.508 154 A N 0.886 123.713 122.820 0.011 0.000 2.076 154 A HA 0.092 4.419 4.320 0.012 0.000 0.220 154 A C 1.632 179.151 177.584 -0.108 0.000 1.160 154 A CA 0.995 52.999 52.037 -0.055 0.000 0.653 154 A CB -0.978 17.974 19.000 -0.080 0.000 0.801 154 A HN 0.675 nan 8.150 nan 0.000 0.455 155 F N -0.949 118.823 119.950 -0.297 0.000 2.234 155 F HA -0.150 4.385 4.527 0.014 0.000 0.299 155 F C 1.553 177.005 175.800 -0.581 0.000 1.087 155 F CA 1.301 58.991 58.000 -0.517 0.000 1.340 155 F CB -0.005 38.615 39.000 -0.633 0.000 1.031 155 F HN 0.317 nan 8.300 nan 0.000 0.500 156 Y N 0.439 120.590 120.300 -0.248 0.000 2.490 156 Y HA 0.178 4.734 4.550 0.011 0.000 0.281 156 Y C 0.011 175.779 175.900 -0.221 0.000 1.174 156 Y CA -0.148 57.790 58.100 -0.269 0.000 1.295 156 Y CB -0.453 37.989 38.460 -0.030 0.000 1.062 156 Y HN 0.018 nan 8.280 nan 0.000 0.522 157 E N 0.419 120.506 120.200 -0.188 0.000 2.092 157 E HA 0.259 4.616 4.350 0.012 0.000 0.271 157 E C -1.369 175.054 176.600 -0.295 0.000 0.919 157 E CA -0.576 55.747 56.400 -0.128 0.000 0.760 157 E CB 0.523 30.180 29.700 -0.071 0.000 1.106 157 E HN 0.033 nan 8.360 nan 0.000 0.408 158 F N 2.159 122.031 119.950 -0.130 0.000 2.377 158 F HA 0.233 4.768 4.527 0.013 0.000 0.360 158 F C 1.246 176.970 175.800 -0.126 0.000 1.147 158 F CA -0.375 57.527 58.000 -0.163 0.000 1.170 158 F CB 0.829 39.697 39.000 -0.221 0.000 1.339 158 F HN 0.632 nan 8.300 nan 0.000 0.552 159 A N 1.788 124.593 122.820 -0.026 0.000 1.873 159 A HA -0.161 4.166 4.320 0.012 0.000 0.215 159 A C 1.425 179.005 177.584 -0.006 0.000 1.186 159 A CA 1.469 53.494 52.037 -0.020 0.000 0.616 159 A CB -0.501 18.473 19.000 -0.043 0.000 0.823 159 A HN 0.644 nan 8.150 nan 0.000 0.442 160 D N -0.559 119.834 120.400 -0.011 0.000 2.400 160 D HA 0.275 4.922 4.640 0.012 0.000 0.243 160 D C -0.334 175.944 176.300 -0.036 0.000 1.184 160 D CA 0.403 54.394 54.000 -0.016 0.000 0.853 160 D CB -0.023 40.767 40.800 -0.018 0.000 0.944 160 D HN 0.384 nan 8.370 nan 0.000 0.501 161 I N 0.795 121.343 120.570 -0.038 0.000 2.517 161 I HA 0.111 4.288 4.170 0.012 0.000 0.280 161 I C 0.019 176.118 176.117 -0.031 0.000 1.061 161 I CA -0.597 60.652 61.300 -0.085 0.000 1.091 161 I CB 1.914 39.762 38.000 -0.253 0.000 1.205 161 I HN -0.240 nan 8.210 nan 0.000 0.459 162 D N 2.751 123.148 120.400 -0.005 0.000 2.087 162 D HA -0.115 4.532 4.640 0.012 0.000 0.203 162 D C 0.740 177.044 176.300 0.006 0.000 0.976 162 D CA 1.432 55.436 54.000 0.006 0.000 0.865 162 D CB 0.083 40.892 40.800 0.015 0.000 1.005 162 D HN 0.415 nan 8.370 nan 0.000 0.449 163 D N 0.905 121.316 120.400 0.019 0.000 2.422 163 D HA 0.026 4.673 4.640 0.012 0.000 0.227 163 D C 0.577 176.895 176.300 0.031 0.000 1.190 163 D CA 0.074 54.087 54.000 0.021 0.000 0.905 163 D CB 0.540 41.356 40.800 0.026 0.000 1.034 163 D HN 0.130 nan 8.370 nan 0.000 0.507 164 E N 2.150 122.351 120.200 0.001 0.000 2.107 164 E HA -0.124 4.233 4.350 0.012 0.000 0.191 164 E C 1.591 178.201 176.600 0.016 0.000 0.982 164 E CA 0.524 56.911 56.400 -0.023 0.000 0.809 164 E CB 0.399 30.047 29.700 -0.086 0.000 0.756 164 E HN 0.286 nan 8.360 nan 0.000 0.459 165 K N 0.634 121.039 120.400 0.007 0.000 2.097 165 K HA -0.078 4.250 4.320 0.012 0.000 0.206 165 K C 2.043 178.650 176.600 0.012 0.000 1.049 165 K CA 1.050 57.342 56.287 0.008 0.000 0.933 165 K CB -0.189 32.314 32.500 0.004 0.000 0.717 165 K HN 0.079 nan 8.250 nan 0.000 0.442 166 A N 0.025 122.856 122.820 0.020 0.000 2.014 166 A HA -0.101 4.226 4.320 0.012 0.000 0.218 166 A C 1.961 179.536 177.584 -0.014 0.000 1.163 166 A CA 0.715 52.755 52.037 0.005 0.000 0.652 166 A CB -0.455 18.554 19.000 0.015 0.000 0.808 166 A HN 0.297 nan 8.150 nan 0.000 0.449 167 F N 0.355 120.238 119.950 -0.111 0.000 2.234 167 F HA 0.039 4.573 4.527 0.012 0.000 0.296 167 F C 2.045 177.751 175.800 -0.158 0.000 1.089 167 F CA 1.686 59.582 58.000 -0.173 0.000 1.343 167 F CB -0.016 38.843 39.000 -0.235 0.000 1.040 167 F HN 0.126 nan 8.300 nan 0.000 0.498 168 K N 0.213 120.634 120.400 0.035 0.000 2.211 168 K HA -0.184 4.144 4.320 0.012 0.000 0.204 168 K C 1.656 178.240 176.600 -0.026 0.000 1.047 168 K CA 1.449 57.743 56.287 0.011 0.000 0.935 168 K CB -0.118 32.392 32.500 0.017 0.000 0.728 168 K HN 0.288 nan 8.250 nan 0.000 0.452 169 N N -0.314 118.343 118.700 -0.071 0.000 2.220 169 N HA -0.070 4.677 4.740 0.012 0.000 0.182 169 N C 1.610 177.050 175.510 -0.117 0.000 1.023 169 N CA 1.396 54.411 53.050 -0.058 0.000 0.856 169 N CB -0.487 37.974 38.487 -0.043 0.000 0.997 169 N HN 0.096 nan 8.380 nan 0.000 0.429 170 T N 0.840 115.253 114.554 -0.235 0.000 2.699 170 T HA -0.199 4.158 4.350 0.012 0.000 0.268 170 T C 1.747 176.263 174.700 -0.307 0.000 1.036 170 T CA 1.223 63.148 62.100 -0.291 0.000 1.147 170 T CB -0.461 68.121 68.868 -0.476 0.000 0.862 170 T HN 0.288 nan 8.240 nan 0.000 0.446 171 Y N 1.799 121.741 120.300 -0.597 0.000 2.163 171 Y HA -0.106 4.452 4.550 0.012 0.000 0.288 171 Y C 2.559 178.428 175.900 -0.051 0.000 1.136 171 Y CA 1.298 59.173 58.100 -0.376 0.000 1.147 171 Y CB -0.128 38.082 38.460 -0.417 0.000 0.987 171 Y HN 0.026 nan 8.280 nan 0.000 0.509 172 R N -0.426 120.157 120.500 0.138 0.000 2.081 172 R HA -0.225 4.122 4.340 0.012 0.000 0.235 172 R C 2.288 178.597 176.300 0.014 0.000 1.131 172 R CA 1.598 57.770 56.100 0.120 0.000 0.960 172 R CB -0.456 29.909 30.300 0.108 0.000 0.856 172 R HN 0.315 nan 8.270 nan 0.000 0.436 173 Q N 1.017 120.810 119.800 -0.012 0.000 2.030 173 Q HA -0.166 4.181 4.340 0.012 0.000 0.204 173 Q C 2.007 178.001 176.000 -0.010 0.000 0.986 173 Q CA 2.297 58.092 55.803 -0.014 0.000 0.843 173 Q CB -0.486 28.238 28.738 -0.024 0.000 0.904 173 Q HN 0.326 nan 8.270 nan 0.000 0.420 174 A N 0.336 123.142 122.820 -0.022 0.000 1.903 174 A HA -0.278 4.050 4.320 0.012 0.000 0.219 174 A C 2.207 179.787 177.584 -0.007 0.000 1.191 174 A CA 2.264 54.311 52.037 0.017 0.000 0.638 174 A CB -0.765 18.271 19.000 0.061 0.000 0.823 174 A HN 0.577 nan 8.150 nan 0.000 0.451 175 M N -0.563 118.989 119.600 -0.080 0.000 2.117 175 M HA -0.130 4.357 4.480 0.012 0.000 0.262 175 M C 1.364 177.646 176.300 -0.029 0.000 1.065 175 M CA 1.247 56.511 55.300 -0.060 0.000 1.114 175 M CB -0.582 31.986 32.600 -0.054 0.000 1.361 175 M HN 0.413 nan 8.290 nan 0.000 0.408 176 N N 0.472 119.163 118.700 -0.015 0.000 2.573 176 N HA -0.080 4.667 4.740 0.012 0.000 0.187 176 N C 0.030 175.541 175.510 0.001 0.000 1.107 176 N CA 0.932 53.976 53.050 -0.009 0.000 0.918 176 N CB -0.107 38.377 38.487 -0.004 0.000 0.966 176 N HN 0.372 nan 8.380 nan 0.000 0.448 177 D N 0.397 120.810 120.400 0.022 0.000 2.501 177 D HA 0.115 4.762 4.640 0.012 0.000 0.226 177 D C -0.196 176.130 176.300 0.044 0.000 1.198 177 D CA -0.255 53.775 54.000 0.051 0.000 0.830 177 D CB 0.397 41.251 40.800 0.090 0.000 1.014 177 D HN -0.000 nan 8.370 nan 0.000 0.496 178 L N 2.655 123.856 121.223 -0.037 0.000 2.331 178 L HA 0.234 4.581 4.340 0.012 0.000 0.278 178 L C -1.743 175.043 176.870 -0.139 0.000 1.106 178 L CA -1.823 52.923 54.840 -0.158 0.000 0.824 178 L CB 0.558 42.541 42.059 -0.127 0.000 1.142 178 L HN -0.169 nan 8.230 nan 0.000 0.443 179 P HA 0.117 nan 4.420 nan 0.000 0.235 179 P C -0.741 176.505 177.300 -0.090 0.000 1.765 179 P CA 0.174 63.203 63.100 -0.118 0.000 1.034 179 P CB -0.576 31.046 31.700 -0.129 0.000 1.984 180 I N -1.086 119.443 120.570 -0.069 0.000 2.934 180 I HA 0.596 4.774 4.170 0.012 0.000 0.306 180 I C -0.920 175.174 176.117 -0.038 0.000 1.110 180 I CA -1.699 59.571 61.300 -0.050 0.000 1.019 180 I CB 2.559 40.529 38.000 -0.050 0.000 1.227 180 I HN -0.185 nan 8.210 nan 0.000 0.434 181 D N 2.844 123.226 120.400 -0.030 0.000 2.175 181 D HA 0.145 4.792 4.640 0.012 0.000 0.248 181 D C 0.680 176.965 176.300 -0.025 0.000 1.047 181 D CA -0.551 53.434 54.000 -0.025 0.000 0.883 181 D CB 1.438 42.226 40.800 -0.020 0.000 1.180 181 D HN 0.539 nan 8.370 nan 0.000 0.438 182 Q N 1.576 121.362 119.800 -0.023 0.000 2.268 182 Q HA -0.315 4.032 4.340 0.012 0.000 0.213 182 Q C 1.866 177.853 176.000 -0.023 0.000 0.995 182 Q CA 2.007 57.795 55.803 -0.024 0.000 0.901 182 Q CB -0.488 28.237 28.738 -0.021 0.000 0.921 182 Q HN 0.784 nan 8.270 nan 0.000 0.421 183 A N 0.100 122.909 122.820 -0.020 0.000 1.858 183 A HA -0.194 4.133 4.320 0.012 0.000 0.216 183 A C 2.290 179.862 177.584 -0.019 0.000 1.190 183 A CA 2.537 54.563 52.037 -0.018 0.000 0.617 183 A CB -0.978 18.013 19.000 -0.015 0.000 0.827 183 A HN 0.600 nan 8.150 nan 0.000 0.443 184 T N -2.366 112.176 114.554 -0.020 0.000 2.857 184 T HA 0.151 4.508 4.350 0.012 0.000 0.266 184 T C 1.945 176.630 174.700 -0.026 0.000 1.048 184 T CA 1.456 63.544 62.100 -0.020 0.000 1.139 184 T CB -0.644 68.213 68.868 -0.019 0.000 0.874 184 T HN 0.639 nan 8.240 nan 0.000 0.455 185 A N 1.803 124.605 122.820 -0.030 0.000 2.084 185 A HA -0.138 4.189 4.320 0.012 0.000 0.221 185 A C 2.213 179.774 177.584 -0.039 0.000 1.161 185 A CA 1.685 53.699 52.037 -0.038 0.000 0.653 185 A CB -0.668 18.308 19.000 -0.040 0.000 0.802 185 A HN 0.728 nan 8.150 nan 0.000 0.457 186 E N -1.140 119.041 120.200 -0.032 0.000 2.318 186 E HA -0.010 4.348 4.350 0.012 0.000 0.193 186 E C 2.126 178.710 176.600 -0.028 0.000 0.998 186 E CA 0.109 56.491 56.400 -0.031 0.000 0.859 186 E CB -0.009 29.676 29.700 -0.026 0.000 0.812 186 E HN 0.536 nan 8.360 nan 0.000 0.492 187 R N 0.402 120.888 120.500 -0.024 0.000 2.148 187 R HA 0.029 4.376 4.340 0.012 0.000 0.223 187 R C 2.176 178.463 176.300 -0.023 0.000 1.088 187 R CA 0.625 56.713 56.100 -0.020 0.000 0.985 187 R CB 0.027 30.318 30.300 -0.016 0.000 0.880 187 R HN 0.193 nan 8.270 nan 0.000 0.451 188 I N -0.048 120.506 120.570 -0.027 0.000 2.233 188 I HA -0.212 3.965 4.170 0.012 0.000 0.243 188 I C 2.169 178.268 176.117 -0.030 0.000 1.093 188 I CA 0.960 62.244 61.300 -0.027 0.000 1.380 188 I CB -0.191 37.791 38.000 -0.030 0.000 1.067 188 I HN -0.057 nan 8.210 nan 0.000 0.413 189 V N 0.984 120.874 119.914 -0.040 0.000 2.295 189 V HA -0.304 3.823 4.120 0.012 0.000 0.246 189 V C 2.079 178.160 176.094 -0.022 0.000 1.049 189 V CA 2.028 64.303 62.300 -0.041 0.000 1.024 189 V CB -0.673 31.119 31.823 -0.052 0.000 0.648 189 V HN 0.389 nan 8.190 nan 0.000 0.447 190 D N -0.418 119.967 120.400 -0.025 0.000 2.144 190 D HA -0.181 4.467 4.640 0.012 0.000 0.199 190 D C 2.195 178.482 176.300 -0.021 0.000 0.984 190 D CA 1.404 55.391 54.000 -0.022 0.000 0.834 190 D CB -0.169 40.619 40.800 -0.021 0.000 0.955 190 D HN 0.495 nan 8.370 nan 0.000 0.465 191 E N 0.720 120.902 120.200 -0.030 0.000 2.110 191 E HA -0.083 4.274 4.350 0.012 0.000 0.193 191 E C 1.856 178.407 176.600 -0.082 0.000 0.988 191 E CA 1.233 57.596 56.400 -0.061 0.000 0.804 191 E CB -0.259 29.396 29.700 -0.075 0.000 0.745 191 E HN 0.169 nan 8.360 nan 0.000 0.458 192 A N 0.857 123.673 122.820 -0.007 0.000 1.877 192 A HA -0.203 4.124 4.320 0.012 0.000 0.216 192 A C 2.044 179.751 177.584 0.206 0.000 1.186 192 A CA 1.677 53.789 52.037 0.125 0.000 0.620 192 A CB -0.705 18.442 19.000 0.245 0.000 0.822 192 A HN 0.287 nan 8.150 nan 0.000 0.443 193 N N 0.035 118.788 118.700 0.087 0.000 2.364 193 N HA -0.136 4.611 4.740 0.012 0.000 0.183 193 N C 0.952 176.499 175.510 0.062 0.000 1.022 193 N CA 1.569 54.644 53.050 0.042 0.000 0.883 193 N CB -0.308 38.158 38.487 -0.035 0.000 0.965 193 N HN 0.518 nan 8.380 nan 0.000 0.438 194 D N 0.778 121.188 120.400 0.016 0.000 2.103 194 D HA 0.016 4.663 4.640 0.012 0.000 0.199 194 D C 1.981 178.242 176.300 -0.064 0.000 0.978 194 D CA 1.139 55.123 54.000 -0.026 0.000 0.829 194 D CB -0.167 40.608 40.800 -0.041 0.000 0.981 194 D HN 0.170 nan 8.370 nan 0.000 0.464 195 A N -0.021 122.749 122.820 -0.083 0.000 1.908 195 A HA -0.191 4.136 4.320 0.012 0.000 0.218 195 A C 1.995 179.474 177.584 -0.175 0.000 1.181 195 A CA 1.129 53.054 52.037 -0.186 0.000 0.627 195 A CB -1.109 17.802 19.000 -0.149 0.000 0.818 195 A HN 0.189 nan 8.150 nan 0.000 0.445 196 F N 0.220 120.089 119.950 -0.135 0.000 2.091 196 F HA -0.206 4.329 4.527 0.012 0.000 0.299 196 F C 2.821 178.527 175.800 -0.156 0.000 1.103 196 F CA 1.406 59.343 58.000 -0.104 0.000 1.228 196 F CB -0.548 38.434 39.000 -0.030 0.000 0.984 196 F HN 0.268 nan 8.300 nan 0.000 0.477 197 A N -0.406 122.447 122.820 0.054 0.000 1.940 197 A HA -0.235 4.092 4.320 0.012 0.000 0.219 197 A C 2.224 179.712 177.584 -0.160 0.000 1.176 197 A CA 1.849 53.865 52.037 -0.036 0.000 0.631 197 A CB -0.754 18.226 19.000 -0.033 0.000 0.814 197 A HN 0.407 nan 8.150 nan 0.000 0.446 198 M N -0.524 118.906 119.600 -0.284 0.000 2.296 198 M HA -0.111 4.376 4.480 0.012 0.000 0.265 198 M C 1.738 177.778 176.300 -0.433 0.000 1.064 198 M CA 0.973 56.012 55.300 -0.435 0.000 1.109 198 M CB -0.444 31.671 32.600 -0.809 0.000 1.396 198 M HN 0.455 nan 8.290 nan 0.000 0.430 199 N N 0.382 118.816 118.700 -0.443 0.000 2.171 199 N HA -0.035 4.712 4.740 0.012 0.000 0.184 199 N C 1.703 176.689 175.510 -0.875 0.000 1.021 199 N CA 1.258 53.975 53.050 -0.555 0.000 0.854 199 N CB -0.115 38.073 38.487 -0.498 0.000 0.994 199 N HN 0.414 nan 8.380 nan 0.000 0.426 200 M N 0.954 120.260 119.600 -0.490 0.000 2.202 200 M HA -0.143 4.344 4.480 0.012 0.000 0.262 200 M C 2.140 178.328 176.300 -0.187 0.000 1.063 200 M CA 1.277 56.425 55.300 -0.254 0.000 1.097 200 M CB -0.220 32.373 32.600 -0.011 0.000 1.382 200 M HN 0.034 nan 8.290 nan 0.000 0.413 201 K N 0.542 120.821 120.400 -0.201 0.000 2.155 201 K HA -0.049 4.278 4.320 0.012 0.000 0.203 201 K C 1.883 178.401 176.600 -0.138 0.000 1.052 201 K CA 0.982 57.195 56.287 -0.124 0.000 0.948 201 K CB 0.094 32.528 32.500 -0.110 0.000 0.728 201 K HN 0.272 nan 8.250 nan 0.000 0.448 202 M N -0.190 119.265 119.600 -0.241 0.000 2.117 202 M HA -0.130 4.357 4.480 0.012 0.000 0.262 202 M C 1.612 177.822 176.300 -0.150 0.000 1.065 202 M CA 1.351 56.529 55.300 -0.203 0.000 1.114 202 M CB -0.235 32.217 32.600 -0.247 0.000 1.361 202 M HN 0.072 nan 8.290 nan 0.000 0.408 203 F N 0.960 120.779 119.950 -0.218 0.000 2.102 203 F HA -0.170 4.363 4.527 0.011 0.000 0.298 203 F C 2.325 177.980 175.800 -0.242 0.000 1.105 203 F CA 0.909 58.691 58.000 -0.365 0.000 1.239 203 F CB -1.627 37.281 39.000 -0.153 0.000 0.991 203 F HN 0.224 nan 8.300 nan 0.000 0.474 204 N N 0.488 119.253 118.700 0.108 0.000 2.223 204 N HA -0.175 4.573 4.740 0.012 0.000 0.185 204 N C 1.716 177.248 175.510 0.037 0.000 1.016 204 N CA 1.046 54.147 53.050 0.085 0.000 0.863 204 N CB -0.439 38.086 38.487 0.064 0.000 0.983 204 N HN 0.453 nan 8.380 nan 0.000 0.429 205 E N -0.157 120.037 120.200 -0.010 0.000 2.265 205 E HA -0.099 4.258 4.350 0.012 0.000 0.196 205 E C 0.760 177.355 176.600 -0.009 0.000 0.996 205 E CA 0.498 56.889 56.400 -0.015 0.000 0.832 205 E CB 0.150 29.829 29.700 -0.036 0.000 0.756 205 E HN 0.132 nan 8.360 nan 0.000 0.491 206 L N 0.269 121.463 121.223 -0.049 0.000 2.607 206 L HA 0.047 4.394 4.340 0.012 0.000 0.228 206 L C 1.857 178.829 176.870 0.171 0.000 1.123 206 L CA 0.791 55.627 54.840 -0.007 0.000 0.890 206 L CB -0.265 41.640 42.059 -0.256 0.000 1.103 206 L HN 0.063 nan 8.230 nan 0.000 0.468 207 E N 0.286 120.588 120.200 0.170 0.000 2.049 207 E HA -0.221 4.137 4.350 0.012 0.000 0.198 207 E C 2.170 178.860 176.600 0.151 0.000 1.007 207 E CA 1.524 58.049 56.400 0.209 0.000 0.809 207 E CB -0.133 29.659 29.700 0.153 0.000 0.749 207 E HN 0.448 nan 8.360 nan 0.000 0.450 208 G N 0.601 109.463 108.800 0.104 0.000 2.440 208 G HA2 -0.301 3.666 3.960 0.012 0.000 0.218 208 G HA3 -0.301 3.666 3.960 0.012 0.000 0.218 208 G C 1.310 176.260 174.900 0.084 0.000 1.154 208 G CA 1.049 46.195 45.100 0.078 0.000 0.767 208 G HN 0.325 nan 8.290 nan 0.000 0.552 209 N N -0.027 118.734 118.700 0.101 0.000 2.244 209 N HA -0.080 4.667 4.740 0.012 0.000 0.183 209 N C 2.024 177.607 175.510 0.121 0.000 1.016 209 N CA 0.787 53.899 53.050 0.103 0.000 0.866 209 N CB -0.066 38.489 38.487 0.113 0.000 0.980 209 N HN 0.234 nan 8.380 nan 0.000 0.430 210 L N 1.566 122.888 121.223 0.165 0.000 2.109 210 L HA -0.009 4.338 4.340 0.012 0.000 0.207 210 L C 1.969 178.888 176.870 0.082 0.000 1.086 210 L CA 1.001 55.927 54.840 0.143 0.000 0.760 210 L CB -0.356 41.817 42.059 0.189 0.000 0.910 210 L HN 0.053 nan 8.230 nan 0.000 0.437 211 I N -0.137 120.482 120.570 0.080 0.000 2.099 211 I HA -0.327 3.851 4.170 0.012 0.000 0.239 211 I C 2.442 178.583 176.117 0.040 0.000 1.066 211 I CA 1.440 62.772 61.300 0.053 0.000 1.324 211 I CB -1.269 36.761 38.000 0.051 0.000 1.037 211 I HN 0.326 nan 8.210 nan 0.000 0.401 212 K N 0.845 121.268 120.400 0.039 0.000 2.000 212 K HA -0.244 4.083 4.320 0.012 0.000 0.218 212 K C 2.192 178.808 176.600 0.028 0.000 1.053 212 K CA 2.115 58.416 56.287 0.023 0.000 0.946 212 K CB -0.435 32.078 32.500 0.023 0.000 0.723 212 K HN 0.354 nan 8.250 nan 0.000 0.446 213 A N 1.445 124.289 122.820 0.040 0.000 1.927 213 A HA -0.230 4.097 4.320 0.012 0.000 0.220 213 A C 2.141 179.746 177.584 0.035 0.000 1.185 213 A CA 1.776 53.837 52.037 0.040 0.000 0.639 213 A CB -0.761 18.268 19.000 0.050 0.000 0.820 213 A HN 0.280 nan 8.150 nan 0.000 0.451 214 I N -0.808 119.780 120.570 0.031 0.000 2.202 214 I HA -0.172 4.005 4.170 0.012 0.000 0.242 214 I C 2.762 178.903 176.117 0.040 0.000 1.091 214 I CA 1.121 62.436 61.300 0.025 0.000 1.368 214 I CB -0.817 37.193 38.000 0.017 0.000 1.058 214 I HN 0.409 nan 8.210 nan 0.000 0.410 215 G N 1.229 110.053 108.800 0.039 0.000 2.442 215 G HA2 -0.209 3.758 3.960 0.012 0.000 0.219 215 G HA3 -0.209 3.758 3.960 0.012 0.000 0.219 215 G C 1.704 176.656 174.900 0.087 0.000 1.141 215 G CA 0.625 45.755 45.100 0.051 0.000 0.763 215 G HN 0.301 nan 8.290 nan 0.000 0.554 216 I N 1.286 121.895 120.570 0.065 0.000 2.202 216 I HA -0.201 3.976 4.170 0.012 0.000 0.242 216 I C 3.038 179.240 176.117 0.143 0.000 1.091 216 I CA 1.681 63.041 61.300 0.100 0.000 1.368 216 I CB -0.268 37.766 38.000 0.056 0.000 1.058 216 I HN 0.338 nan 8.210 nan 0.000 0.410 217 M N -0.522 119.130 119.600 0.087 0.000 2.175 217 M HA -0.103 4.385 4.480 0.012 0.000 0.264 217 M C 2.135 178.476 176.300 0.068 0.000 1.063 217 M CA 1.709 57.048 55.300 0.066 0.000 1.119 217 M CB -0.917 31.702 32.600 0.032 0.000 1.377 217 M HN -0.052 nan 8.290 nan 0.000 0.415 218 V N 0.376 120.338 119.914 0.079 0.000 2.548 218 V HA -0.181 3.947 4.120 0.012 0.000 0.249 218 V C 2.343 178.494 176.094 0.095 0.000 1.055 218 V CA 1.609 63.950 62.300 0.067 0.000 1.065 218 V CB -0.863 30.997 31.823 0.062 0.000 0.681 218 V HN 0.505 nan 8.190 nan 0.000 0.462 219 F N 1.959 121.909 119.950 0.000 0.000 2.102 219 F HA -0.160 4.376 4.527 0.015 0.000 0.298 219 F C 2.240 178.041 175.800 0.001 0.000 1.105 219 F CA 1.830 59.831 58.000 0.002 0.000 1.239 219 F CB -0.364 38.639 39.000 0.004 0.000 0.991 219 F HN 0.183 nan 8.300 nan 0.000 0.474 220 N N -0.063 118.672 118.700 0.058 0.000 2.223 220 N HA -0.180 4.567 4.740 0.012 0.000 0.185 220 N C 2.151 177.599 175.510 -0.103 0.000 1.016 220 N CA 1.296 54.316 53.050 -0.050 0.000 0.863 220 N CB -0.646 37.871 38.487 0.050 0.000 0.983 220 N HN 0.391 nan 8.380 nan 0.000 0.429 221 S N 0.448 116.110 115.700 -0.063 0.000 2.357 221 S HA 0.072 4.549 4.470 0.012 0.000 0.221 221 S C 1.829 176.370 174.600 -0.098 0.000 1.031 221 S CA 0.460 58.624 58.200 -0.061 0.000 0.982 221 S CB -0.174 63.010 63.200 -0.028 0.000 0.853 221 S HN 0.238 nan 8.310 nan 0.000 0.458 222 L N 1.075 122.219 121.223 -0.131 0.000 2.456 222 L HA 0.040 4.387 4.340 0.012 0.000 0.224 222 L C 0.869 177.614 176.870 -0.209 0.000 1.148 222 L CA 0.479 55.231 54.840 -0.147 0.000 0.825 222 L CB -0.510 41.467 42.059 -0.137 0.000 0.937 222 L HN 0.331 nan 8.230 nan 0.000 0.450 223 T N 0.000 114.384 114.554 -0.283 0.000 3.816 223 T HA 0.000 4.357 4.350 0.012 0.000 0.228 223 T CA 0.000 61.935 62.100 -0.275 0.000 1.349 223 T CB 0.000 68.585 68.868 -0.471 0.000 0.612 223 T HN 0.000 nan 8.240 nan 0.000 0.658