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 3lhq_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARKTKQQALE TRQHILDVAL RLFSQQGVSA TSLAEIANAA GVTRGAIYWH DATA SEQUENCE FKNKSDLFSE IWELSESNIG ELEIEYQAKF PDDPLSVLRE ILVHILEATV DATA SEQUENCE TEERRRLLME IIFHKCEFVG EMVVVQQAQR SLCLESYDRI EQTLKHCINA DATA SEQUENCE KMLPENLLTR RAAILMRSFI SGLMENWLFA PQSFDLKKEA RAYVTILLEM DATA SEQUENCE YQLCPTLRAS 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 0.000 177.557 177.584 -0.045 0.000 1.274 2 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 2 A CB 0.000 18.973 19.000 -0.044 0.000 0.831 3 R N 0.012 120.485 120.500 -0.045 0.000 2.103 3 R HA -0.184 4.157 4.340 0.001 0.000 0.242 3 R C 1.995 178.248 176.300 -0.079 0.000 1.142 3 R CA 2.304 58.374 56.100 -0.050 0.000 0.960 3 R CB -0.173 30.100 30.300 -0.045 0.000 0.858 3 R HN 0.703 nan 8.270 nan 0.000 0.439 4 K N -0.633 119.706 120.400 -0.102 0.000 2.026 4 K HA -0.101 4.220 4.320 0.001 0.000 0.208 4 K C 1.958 178.444 176.600 -0.190 0.000 1.048 4 K CA 1.864 58.049 56.287 -0.170 0.000 0.929 4 K CB -0.001 32.403 32.500 -0.161 0.000 0.713 4 K HN 0.108 nan 8.250 nan 0.000 0.439 5 T N 1.003 115.484 114.554 -0.123 0.000 2.665 5 T HA -0.185 4.165 4.350 0.001 0.000 0.268 5 T C 1.741 176.394 174.700 -0.079 0.000 1.035 5 T CA 1.414 63.458 62.100 -0.095 0.000 1.151 5 T CB -0.090 68.746 68.868 -0.054 0.000 0.862 5 T HN 0.236 nan 8.240 nan 0.000 0.438 6 K N 0.632 120.996 120.400 -0.061 0.000 2.062 6 K HA -0.062 4.258 4.320 0.001 0.000 0.205 6 K C 2.476 179.065 176.600 -0.019 0.000 1.051 6 K CA 1.070 57.338 56.287 -0.031 0.000 0.941 6 K CB -0.116 32.369 32.500 -0.025 0.000 0.719 6 K HN 0.419 nan 8.250 nan 0.000 0.440 7 Q N 0.267 120.034 119.800 -0.056 0.000 2.112 7 Q HA -0.211 4.129 4.340 0.001 0.000 0.206 7 Q C 1.869 177.887 176.000 0.031 0.000 0.987 7 Q CA 1.719 57.503 55.803 -0.030 0.000 0.858 7 Q CB -0.025 28.637 28.738 -0.127 0.000 0.905 7 Q HN 0.432 nan 8.270 nan 0.000 0.420 8 Q N -0.317 119.352 119.800 -0.218 0.000 2.451 8 Q HA 0.181 4.522 4.340 0.001 0.000 0.206 8 Q C 0.035 176.118 176.000 0.140 0.000 0.947 8 Q CA -0.128 55.487 55.803 -0.313 0.000 0.937 8 Q CB 0.370 28.660 28.738 -0.747 0.000 1.025 8 Q HN 0.195 nan 8.270 nan 0.000 0.511 9 A N 1.099 123.987 122.820 0.113 0.000 2.462 9 A HA 0.096 4.417 4.320 0.001 0.000 0.243 9 A C 1.084 178.755 177.584 0.146 0.000 1.076 9 A CA -0.243 51.858 52.037 0.106 0.000 0.773 9 A CB 0.186 19.215 19.000 0.048 0.000 1.010 9 A HN 0.537 nan 8.150 nan 0.000 0.493 10 L N 0.869 122.165 121.223 0.121 0.000 2.127 10 L HA -0.191 4.150 4.340 0.001 0.000 0.211 10 L C 1.778 178.691 176.870 0.072 0.000 1.089 10 L CA 2.505 57.410 54.840 0.108 0.000 0.757 10 L CB -0.421 41.692 42.059 0.089 0.000 0.899 10 L HN 0.781 nan 8.230 nan 0.000 0.434 11 E N 0.442 120.676 120.200 0.056 0.000 2.077 11 E HA -0.164 4.187 4.350 0.001 0.000 0.193 11 E C 2.093 178.722 176.600 0.049 0.000 0.989 11 E CA 2.027 58.453 56.400 0.044 0.000 0.800 11 E CB -0.745 28.968 29.700 0.023 0.000 0.746 11 E HN 0.519 nan 8.360 nan 0.000 0.452 12 T N 0.528 115.106 114.554 0.040 0.000 2.708 12 T HA -0.159 4.192 4.350 0.001 0.000 0.266 12 T C 1.836 176.509 174.700 -0.046 0.000 1.037 12 T CA 1.384 63.504 62.100 0.034 0.000 1.146 12 T CB -0.190 68.706 68.868 0.047 0.000 0.865 12 T HN 0.108 nan 8.240 nan 0.000 0.435 13 R N 0.769 121.172 120.500 -0.161 0.000 2.091 13 R HA -0.145 4.195 4.340 0.001 0.000 0.238 13 R C 2.590 178.901 176.300 0.018 0.000 1.136 13 R CA 1.656 57.608 56.100 -0.246 0.000 0.959 13 R CB -0.198 30.026 30.300 -0.125 0.000 0.856 13 R HN 0.454 nan 8.270 nan 0.000 0.437 14 Q N -0.864 118.968 119.800 0.053 0.000 2.123 14 Q HA -0.219 4.121 4.340 0.001 0.000 0.199 14 Q C 1.864 177.913 176.000 0.082 0.000 0.966 14 Q CA 1.704 57.553 55.803 0.077 0.000 0.845 14 Q CB -0.082 28.701 28.738 0.075 0.000 0.907 14 Q HN 0.475 nan 8.270 nan 0.000 0.439 15 H N 0.564 119.629 119.070 -0.009 0.000 2.352 15 H HA -0.115 4.441 4.556 0.001 0.000 0.299 15 H C 1.809 177.119 175.328 -0.030 0.000 1.097 15 H CA 2.129 58.167 56.048 -0.017 0.000 1.311 15 H CB -0.245 29.507 29.762 -0.017 0.000 1.377 15 H HN 0.264 nan 8.280 nan 0.000 0.504 16 I N -0.276 120.254 120.570 -0.067 0.000 2.163 16 I HA -0.302 3.869 4.170 0.001 0.000 0.243 16 I C 2.353 178.370 176.117 -0.166 0.000 1.085 16 I CA 1.272 62.501 61.300 -0.119 0.000 1.347 16 I CB -0.295 37.721 38.000 0.027 0.000 1.044 16 I HN 0.253 nan 8.210 nan 0.000 0.408 17 L N 0.080 121.255 121.223 -0.080 0.000 2.046 17 L HA -0.244 4.097 4.340 0.001 0.000 0.208 17 L C 2.156 178.951 176.870 -0.125 0.000 1.077 17 L CA 1.301 56.077 54.840 -0.108 0.000 0.747 17 L CB -0.642 41.416 42.059 -0.002 0.000 0.896 17 L HN 0.257 nan 8.230 nan 0.000 0.432 18 D N -0.561 119.777 120.400 -0.104 0.000 2.117 18 D HA -0.132 4.508 4.640 0.001 0.000 0.198 18 D C 2.327 178.523 176.300 -0.172 0.000 0.982 18 D CA 1.017 54.961 54.000 -0.094 0.000 0.828 18 D CB -0.120 40.661 40.800 -0.032 0.000 0.967 18 D HN 0.072 nan 8.370 nan 0.000 0.464 19 V N 1.316 121.056 119.914 -0.289 0.000 2.358 19 V HA -0.205 3.916 4.120 0.001 0.000 0.246 19 V C 2.507 178.402 176.094 -0.331 0.000 1.047 19 V CA 1.651 63.762 62.300 -0.316 0.000 1.035 19 V CB -0.754 30.808 31.823 -0.434 0.000 0.658 19 V HN 0.168 nan 8.190 nan 0.000 0.452 20 A N -0.135 122.439 122.820 -0.411 0.000 1.908 20 A HA -0.196 4.124 4.320 0.001 0.000 0.218 20 A C 2.231 179.420 177.584 -0.657 0.000 1.181 20 A CA 1.910 53.519 52.037 -0.714 0.000 0.627 20 A CB -0.579 17.959 19.000 -0.770 0.000 0.818 20 A HN 0.499 nan 8.150 nan 0.000 0.445 21 L N -1.054 120.006 121.223 -0.272 0.000 2.042 21 L HA -0.220 4.121 4.340 0.001 0.000 0.210 21 L C 2.947 179.778 176.870 -0.066 0.000 1.076 21 L CA 1.360 56.163 54.840 -0.062 0.000 0.749 21 L CB -0.492 41.570 42.059 0.005 0.000 0.893 21 L HN 0.352 nan 8.230 nan 0.000 0.432 22 R N -0.066 120.367 120.500 -0.112 0.000 2.073 22 R HA -0.115 4.226 4.340 0.001 0.000 0.234 22 R C 2.250 178.501 176.300 -0.083 0.000 1.134 22 R CA 1.263 57.317 56.100 -0.077 0.000 0.952 22 R CB -0.662 29.590 30.300 -0.082 0.000 0.850 22 R HN 0.382 nan 8.270 nan 0.000 0.433 23 L N -0.254 120.872 121.223 -0.162 0.000 2.056 23 L HA -0.142 4.199 4.340 0.001 0.000 0.207 23 L C 2.355 179.213 176.870 -0.021 0.000 1.078 23 L CA 1.062 55.821 54.840 -0.134 0.000 0.749 23 L CB -0.382 41.548 42.059 -0.215 0.000 0.901 23 L HN 0.030 nan 8.230 nan 0.000 0.433 24 F N 0.315 120.199 119.950 -0.111 0.000 2.171 24 F HA -0.219 4.309 4.527 0.001 0.000 0.300 24 F C 3.019 178.741 175.800 -0.130 0.000 1.090 24 F CA 1.296 59.203 58.000 -0.155 0.000 1.293 24 F CB -1.360 37.504 39.000 -0.228 0.000 1.013 24 F HN 0.192 nan 8.300 nan 0.000 0.486 25 S N 0.065 115.829 115.700 0.106 0.000 2.423 25 S HA -0.218 4.252 4.470 0.001 0.000 0.231 25 S C 1.769 176.381 174.600 0.019 0.000 1.014 25 S CA 1.143 59.372 58.200 0.047 0.000 0.965 25 S CB -0.736 62.489 63.200 0.041 0.000 0.785 25 S HN 0.703 nan 8.310 nan 0.000 0.495 26 Q N 0.096 119.902 119.800 0.011 0.000 2.259 26 Q HA 0.164 4.505 4.340 0.001 0.000 0.201 26 Q C 2.011 178.007 176.000 -0.007 0.000 0.938 26 Q CA 0.408 56.206 55.803 -0.007 0.000 0.872 26 Q CB -0.286 28.442 28.738 -0.017 0.000 0.971 26 Q HN 0.579 nan 8.270 nan 0.000 0.494 27 Q N 0.333 120.137 119.800 0.007 0.000 2.350 27 Q HA 0.268 4.609 4.340 0.001 0.000 0.225 27 Q C 0.025 176.023 176.000 -0.002 0.000 0.878 27 Q CA 0.378 56.184 55.803 0.005 0.000 0.935 27 Q CB 1.597 30.346 28.738 0.017 0.000 1.099 27 Q HN 0.467 nan 8.270 nan 0.000 0.527 28 G N 0.245 109.044 108.800 -0.003 0.000 2.705 28 G HA2 -0.216 3.745 3.960 0.001 0.000 0.686 28 G HA3 -0.216 3.745 3.960 0.001 0.000 0.686 28 G C 0.322 175.151 174.900 -0.117 0.000 1.285 28 G CA -0.376 44.677 45.100 -0.077 0.000 0.800 28 G HN -0.009 nan 8.290 nan 0.000 0.611 29 V N 1.078 120.769 119.914 -0.372 0.000 2.358 29 V HA -0.162 3.958 4.120 0.001 0.000 0.246 29 V C 2.936 178.857 176.094 -0.289 0.000 1.047 29 V CA 2.933 64.858 62.300 -0.625 0.000 1.035 29 V CB -0.653 30.553 31.823 -1.027 0.000 0.658 29 V HN 0.854 nan 8.190 nan 0.000 0.452 30 S N 0.468 116.041 115.700 -0.212 0.000 2.382 30 S HA -0.120 4.350 4.470 0.001 0.000 0.228 30 S C 2.113 176.678 174.600 -0.057 0.000 1.027 30 S CA 1.373 59.498 58.200 -0.126 0.000 0.991 30 S CB -0.402 62.734 63.200 -0.106 0.000 0.823 30 S HN 0.646 nan 8.310 nan 0.000 0.469 31 A N 0.691 123.488 122.820 -0.038 0.000 2.119 31 A HA 0.121 4.441 4.320 0.001 0.000 0.216 31 A C 1.061 178.659 177.584 0.025 0.000 1.152 31 A CA 0.632 52.666 52.037 -0.005 0.000 0.708 31 A CB -0.203 18.794 19.000 -0.005 0.000 0.805 31 A HN 0.362 nan 8.150 nan 0.000 0.460 32 T N 1.628 116.217 114.554 0.058 0.000 2.733 32 T HA 0.437 4.788 4.350 0.001 0.000 0.294 32 T C 0.289 175.057 174.700 0.113 0.000 0.956 32 T CA 0.101 62.266 62.100 0.108 0.000 0.987 32 T CB 1.006 70.024 68.868 0.251 0.000 0.920 32 T HN 0.437 nan 8.240 nan 0.000 0.470 33 S N 3.533 119.275 115.700 0.070 0.000 2.646 33 S HA 0.447 4.918 4.470 0.001 0.000 0.276 33 S C 1.481 176.108 174.600 0.045 0.000 1.222 33 S CA -1.028 57.217 58.200 0.075 0.000 1.014 33 S CB 0.701 63.949 63.200 0.081 0.000 0.991 33 S HN 0.585 nan 8.310 nan 0.000 0.533 34 L N 1.044 122.286 121.223 0.031 0.000 2.079 34 L HA -0.135 4.206 4.340 0.001 0.000 0.210 34 L C 3.020 179.889 176.870 -0.001 0.000 1.081 34 L CA 1.671 56.467 54.840 -0.073 0.000 0.752 34 L CB -1.056 40.800 42.059 -0.338 0.000 0.896 34 L HN 0.972 nan 8.230 nan 0.000 0.433 35 A N -0.201 122.686 122.820 0.113 0.000 1.908 35 A HA -0.287 4.034 4.320 0.001 0.000 0.218 35 A C 2.264 179.883 177.584 0.057 0.000 1.181 35 A CA 2.056 54.168 52.037 0.126 0.000 0.627 35 A CB -0.523 18.564 19.000 0.144 0.000 0.818 35 A HN 0.519 nan 8.150 nan 0.000 0.445 36 E N -0.332 119.887 120.200 0.031 0.000 2.106 36 E HA -0.130 4.221 4.350 0.001 0.000 0.192 36 E C 1.836 178.415 176.600 -0.036 0.000 0.984 36 E CA 1.001 57.401 56.400 0.002 0.000 0.806 36 E CB -0.208 29.490 29.700 -0.003 0.000 0.750 36 E HN 0.667 nan 8.360 nan 0.000 0.458 37 I N 1.171 121.699 120.570 -0.069 0.000 2.226 37 I HA -0.253 3.918 4.170 0.001 0.000 0.245 37 I C 2.617 178.687 176.117 -0.079 0.000 1.100 37 I CA 1.010 62.230 61.300 -0.133 0.000 1.374 37 I CB -0.357 37.513 38.000 -0.215 0.000 1.057 37 I HN 0.178 nan 8.210 nan 0.000 0.413 38 A N 1.151 123.960 122.820 -0.019 0.000 1.873 38 A HA -0.270 4.051 4.320 0.001 0.000 0.218 38 A C 2.101 179.701 177.584 0.027 0.000 1.193 38 A CA 2.303 54.357 52.037 0.028 0.000 0.629 38 A CB -0.817 18.230 19.000 0.078 0.000 0.826 38 A HN 0.418 nan 8.150 nan 0.000 0.447 39 N N 0.308 119.022 118.700 0.023 0.000 2.069 39 N HA -0.135 4.605 4.740 0.001 0.000 0.191 39 N C 1.870 177.386 175.510 0.011 0.000 1.031 39 N CA 1.803 54.866 53.050 0.022 0.000 0.852 39 N CB -0.683 37.815 38.487 0.018 0.000 1.018 39 N HN 0.485 nan 8.380 nan 0.000 0.423 40 A N 0.488 123.297 122.820 -0.018 0.000 1.972 40 A HA 0.091 4.412 4.320 0.001 0.000 0.219 40 A C 2.112 179.683 177.584 -0.022 0.000 1.169 40 A CA 1.721 53.739 52.037 -0.032 0.000 0.635 40 A CB -0.567 18.387 19.000 -0.077 0.000 0.810 40 A HN 0.321 nan 8.150 nan 0.000 0.446 41 A N -1.564 121.233 122.820 -0.039 0.000 2.238 41 A HA 0.412 4.733 4.320 0.001 0.000 0.208 41 A C 1.700 179.393 177.584 0.182 0.000 1.177 41 A CA 1.096 53.132 52.037 -0.002 0.000 0.804 41 A CB -0.995 17.952 19.000 -0.088 0.000 0.823 41 A HN 1.877 nan 8.150 nan 0.000 0.482 42 G N -0.634 108.228 108.800 0.102 0.000 2.246 42 G HA2 -0.061 3.900 3.960 0.001 0.000 0.273 42 G HA3 -0.061 3.900 3.960 0.001 0.000 0.273 42 G C 0.217 175.163 174.900 0.077 0.000 1.055 42 G CA 0.755 45.904 45.100 0.083 0.000 0.851 42 G HN 1.832 nan 8.290 nan 0.000 0.500 43 V N -2.928 117.034 119.914 0.080 0.000 3.001 43 V HA 0.962 5.082 4.120 0.001 0.000 0.314 43 V C 0.655 176.798 176.094 0.081 0.000 1.099 43 V CA -0.076 62.273 62.300 0.082 0.000 0.989 43 V CB 1.663 33.550 31.823 0.107 0.000 1.040 43 V HN 1.199 nan 8.190 nan 0.000 0.434 44 T N -0.133 114.470 114.554 0.082 0.000 2.860 44 T HA 0.276 4.627 4.350 0.001 0.000 0.299 44 T C 1.025 175.804 174.700 0.132 0.000 1.045 44 T CA 0.514 62.667 62.100 0.087 0.000 1.071 44 T CB 0.877 69.786 68.868 0.069 0.000 0.985 44 T HN 1.027 nan 8.240 nan 0.000 0.537 45 R N 1.017 121.604 120.500 0.145 0.000 2.096 45 R HA -0.043 4.298 4.340 0.001 0.000 0.235 45 R C 2.545 179.018 176.300 0.288 0.000 1.127 45 R CA 1.803 58.041 56.100 0.231 0.000 0.968 45 R CB -1.231 29.191 30.300 0.203 0.000 0.861 45 R HN 0.881 nan 8.270 nan 0.000 0.440 46 G N 0.032 108.944 108.800 0.187 0.000 2.469 46 G HA2 -0.330 3.630 3.960 0.001 0.000 0.219 46 G HA3 -0.330 3.630 3.960 0.001 0.000 0.219 46 G C 1.532 176.571 174.900 0.232 0.000 1.150 46 G CA 0.903 46.112 45.100 0.183 0.000 0.763 46 G HN 0.513 nan 8.290 nan 0.000 0.561 47 A N 0.476 123.409 122.820 0.189 0.000 1.873 47 A HA 0.084 4.405 4.320 0.001 0.000 0.215 47 A C 2.392 180.197 177.584 0.369 0.000 1.186 47 A CA 1.377 53.544 52.037 0.217 0.000 0.616 47 A CB -0.392 18.704 19.000 0.159 0.000 0.823 47 A HN 0.416 nan 8.150 nan 0.000 0.442 48 I N -2.080 118.676 120.570 0.311 0.000 2.394 48 I HA -0.224 3.946 4.170 0.001 0.000 0.251 48 I C 2.032 178.306 176.117 0.261 0.000 1.136 48 I CA 1.334 62.812 61.300 0.296 0.000 1.425 48 I CB -0.026 38.057 38.000 0.139 0.000 1.079 48 I HN 0.448 nan 8.210 nan 0.000 0.425 49 Y N -1.318 119.134 120.300 0.252 0.000 2.516 49 Y HA -0.197 4.354 4.550 0.001 0.000 0.291 49 Y C 1.953 177.955 175.900 0.171 0.000 1.131 49 Y CA 1.160 59.379 58.100 0.198 0.000 1.281 49 Y CB -0.329 38.217 38.460 0.144 0.000 1.013 49 Y HN 0.332 nan 8.280 nan 0.000 0.554 50 W N 0.252 121.623 121.300 0.117 0.000 2.379 50 W HA -0.209 4.452 4.660 0.001 0.000 0.307 50 W C 2.365 178.766 176.519 -0.197 0.000 1.200 50 W CA 2.147 59.460 57.345 -0.054 0.000 1.297 50 W CB -0.385 28.993 29.460 -0.138 0.000 1.140 50 W HN 0.092 nan 8.180 nan 0.000 0.507 51 H N -1.981 117.132 119.070 0.071 0.000 2.357 51 H HA 0.009 4.565 4.556 0.001 0.000 0.301 51 H C -0.253 174.558 175.328 -0.861 0.000 1.082 51 H CA 1.289 57.048 56.048 -0.482 0.000 1.342 51 H CB -0.360 29.083 29.762 -0.531 0.000 1.389 51 H HN -0.046 nan 8.280 nan 0.000 0.511 52 F N -0.305 119.703 119.950 0.096 0.000 2.569 52 F HA 0.297 4.824 4.527 0.001 0.000 0.312 52 F C 0.911 176.707 175.800 -0.006 0.000 1.109 52 F CA -0.992 57.021 58.000 0.021 0.000 0.919 52 F CB 1.776 40.784 39.000 0.013 0.000 1.211 52 F HN -0.389 nan 8.300 nan 0.000 0.446 53 K N 1.265 121.784 120.400 0.198 0.000 2.314 53 K HA 0.154 4.475 4.320 0.001 0.000 0.198 53 K C -0.236 176.479 176.600 0.193 0.000 1.045 53 K CA 0.447 56.851 56.287 0.195 0.000 0.988 53 K CB -0.319 32.261 32.500 0.134 0.000 0.783 53 K HN 0.857 nan 8.250 nan 0.000 0.484 54 N N -1.973 116.816 118.700 0.149 0.000 3.116 54 N HA 0.134 4.874 4.740 0.001 0.000 0.244 54 N C -0.034 175.528 175.510 0.086 0.000 1.485 54 N CA -0.685 52.432 53.050 0.112 0.000 0.884 54 N CB 0.655 39.212 38.487 0.117 0.000 1.415 54 N HN -0.346 nan 8.380 nan 0.000 0.524 55 K N -0.289 120.153 120.400 0.070 0.000 2.097 55 K HA -0.114 4.207 4.320 0.001 0.000 0.206 55 K C 1.541 178.199 176.600 0.097 0.000 1.049 55 K CA 1.909 58.251 56.287 0.092 0.000 0.933 55 K CB -0.237 32.292 32.500 0.047 0.000 0.717 55 K HN 0.664 nan 8.250 nan 0.000 0.442 56 S N 1.357 117.107 115.700 0.083 0.000 2.368 56 S HA -0.169 4.301 4.470 0.001 0.000 0.224 56 S C 1.593 176.292 174.600 0.165 0.000 1.029 56 S CA 1.386 59.665 58.200 0.132 0.000 0.988 56 S CB -0.335 62.928 63.200 0.104 0.000 0.838 56 S HN 0.124 nan 8.310 nan 0.000 0.462 57 D N 1.588 122.073 120.400 0.141 0.000 2.123 57 D HA -0.020 4.621 4.640 0.001 0.000 0.196 57 D C 1.878 178.275 176.300 0.162 0.000 0.992 57 D CA 0.938 55.038 54.000 0.168 0.000 0.833 57 D CB -0.455 40.471 40.800 0.211 0.000 0.954 57 D HN 0.391 nan 8.370 nan 0.000 0.455 58 L N -0.631 120.604 121.223 0.020 0.000 2.027 58 L HA -0.160 4.180 4.340 0.001 0.000 0.206 58 L C 2.208 179.067 176.870 -0.018 0.000 1.074 58 L CA 1.128 55.732 54.840 -0.393 0.000 0.745 58 L CB -0.234 41.412 42.059 -0.688 0.000 0.898 58 L HN -0.046 nan 8.230 nan 0.000 0.433 59 F N -0.074 119.882 119.950 0.011 0.000 2.134 59 F HA -0.241 4.286 4.527 0.001 0.000 0.299 59 F C 2.841 178.744 175.800 0.172 0.000 1.097 59 F CA 1.654 59.716 58.000 0.103 0.000 1.264 59 F CB -0.698 38.319 39.000 0.028 0.000 1.001 59 F HN 0.149 nan 8.300 nan 0.000 0.479 60 S N -0.423 115.339 115.700 0.103 0.000 2.383 60 S HA -0.287 4.183 4.470 0.001 0.000 0.229 60 S C 2.171 176.782 174.600 0.019 0.000 1.030 60 S CA 1.703 59.923 58.200 0.033 0.000 1.002 60 S CB -0.571 62.664 63.200 0.059 0.000 0.829 60 S HN 0.649 nan 8.310 nan 0.000 0.467 61 E N 0.105 120.344 120.200 0.065 0.000 2.072 61 E HA -0.090 4.261 4.350 0.001 0.000 0.191 61 E C 1.997 178.635 176.600 0.064 0.000 0.985 61 E CA 1.347 57.804 56.400 0.094 0.000 0.801 61 E CB -0.204 29.620 29.700 0.207 0.000 0.750 61 E HN 0.625 nan 8.360 nan 0.000 0.452 62 I N 0.090 120.676 120.570 0.027 0.000 2.252 62 I HA -0.237 3.934 4.170 0.001 0.000 0.245 62 I C 2.241 178.369 176.117 0.019 0.000 1.102 62 I CA 0.644 61.953 61.300 0.016 0.000 1.385 62 I CB -0.391 37.617 38.000 0.013 0.000 1.064 62 I HN 0.421 nan 8.210 nan 0.000 0.414 63 W N 2.358 123.467 121.300 -0.317 0.000 2.338 63 W HA -0.189 4.472 4.660 0.001 0.000 0.304 63 W C 2.314 178.735 176.519 -0.163 0.000 1.212 63 W CA 1.594 58.745 57.345 -0.322 0.000 1.264 63 W CB -0.359 28.804 29.460 -0.495 0.000 1.142 63 W HN 0.211 nan 8.180 nan 0.000 0.512 64 E N -0.392 119.865 120.200 0.094 0.000 2.158 64 E HA -0.182 4.169 4.350 0.001 0.000 0.191 64 E C 2.028 178.655 176.600 0.045 0.000 0.982 64 E CA 0.909 57.318 56.400 0.014 0.000 0.823 64 E CB -0.595 29.085 29.700 -0.032 0.000 0.766 64 E HN 0.092 nan 8.360 nan 0.000 0.468 65 L N 1.008 122.267 121.223 0.060 0.000 2.042 65 L HA -0.181 4.159 4.340 0.001 0.000 0.210 65 L C 2.334 179.243 176.870 0.065 0.000 1.076 65 L CA 1.928 56.803 54.840 0.058 0.000 0.749 65 L CB -0.840 41.256 42.059 0.062 0.000 0.893 65 L HN -0.029 nan 8.230 nan 0.000 0.432 66 S N -0.867 114.881 115.700 0.081 0.000 2.368 66 S HA -0.207 4.263 4.470 0.001 0.000 0.225 66 S C 1.875 176.535 174.600 0.100 0.000 1.030 66 S CA 1.465 59.719 58.200 0.090 0.000 0.999 66 S CB -0.326 62.925 63.200 0.084 0.000 0.844 66 S HN 0.652 nan 8.310 nan 0.000 0.459 67 E N 0.605 120.874 120.200 0.115 0.000 2.118 67 E HA -0.091 4.260 4.350 0.001 0.000 0.195 67 E C 2.309 178.940 176.600 0.051 0.000 0.992 67 E CA 1.423 57.873 56.400 0.084 0.000 0.804 67 E CB -0.171 29.559 29.700 0.051 0.000 0.741 67 E HN 0.487 nan 8.360 nan 0.000 0.458 68 S N 0.926 116.651 115.700 0.041 0.000 2.368 68 S HA -0.167 4.303 4.470 0.001 0.000 0.225 68 S C 1.628 176.248 174.600 0.033 0.000 1.030 68 S CA 1.295 59.513 58.200 0.030 0.000 0.999 68 S CB -0.380 62.836 63.200 0.027 0.000 0.844 68 S HN 0.324 nan 8.310 nan 0.000 0.459 69 N N 0.873 119.600 118.700 0.045 0.000 2.223 69 N HA -0.040 4.701 4.740 0.001 0.000 0.185 69 N C 1.362 176.895 175.510 0.038 0.000 1.016 69 N CA 0.881 53.955 53.050 0.041 0.000 0.863 69 N CB -0.135 38.388 38.487 0.059 0.000 0.983 69 N HN 0.242 nan 8.380 nan 0.000 0.429 70 I N 0.796 121.403 120.570 0.062 0.000 2.286 70 I HA -0.082 4.089 4.170 0.001 0.000 0.245 70 I C 2.643 178.792 176.117 0.053 0.000 1.104 70 I CA 1.056 62.399 61.300 0.072 0.000 1.397 70 I CB -1.805 36.254 38.000 0.100 0.000 1.072 70 I HN 0.128 nan 8.210 nan 0.000 0.417 71 G N 0.853 109.678 108.800 0.042 0.000 2.469 71 G HA2 -0.241 3.719 3.960 0.001 0.000 0.219 71 G HA3 -0.241 3.719 3.960 0.001 0.000 0.219 71 G C 1.546 176.460 174.900 0.023 0.000 1.150 71 G CA 0.528 45.648 45.100 0.032 0.000 0.763 71 G HN 0.385 nan 8.290 nan 0.000 0.561 72 E N 0.212 120.417 120.200 0.009 0.000 2.072 72 E HA -0.020 4.330 4.350 0.001 0.000 0.191 72 E C 2.703 179.278 176.600 -0.042 0.000 0.985 72 E CA 0.354 56.746 56.400 -0.014 0.000 0.801 72 E CB -0.280 29.408 29.700 -0.019 0.000 0.750 72 E HN 0.377 nan 8.360 nan 0.000 0.452 73 L N 0.910 122.102 121.223 -0.052 0.000 2.042 73 L HA -0.205 4.136 4.340 0.001 0.000 0.210 73 L C 2.635 179.535 176.870 0.051 0.000 1.076 73 L CA 1.436 56.221 54.840 -0.093 0.000 0.749 73 L CB -0.573 41.422 42.059 -0.108 0.000 0.893 73 L HN 0.240 nan 8.230 nan 0.000 0.432 74 E N 0.774 121.039 120.200 0.109 0.000 2.077 74 E HA -0.240 4.111 4.350 0.001 0.000 0.193 74 E C 2.291 178.960 176.600 0.115 0.000 0.989 74 E CA 1.244 57.738 56.400 0.156 0.000 0.800 74 E CB -0.029 29.736 29.700 0.108 0.000 0.746 74 E HN 0.466 nan 8.360 nan 0.000 0.452 75 I N 0.916 121.517 120.570 0.051 0.000 2.226 75 I HA -0.255 3.916 4.170 0.001 0.000 0.245 75 I C 2.310 178.432 176.117 0.008 0.000 1.100 75 I CA 1.318 62.637 61.300 0.031 0.000 1.374 75 I CB -0.200 37.805 38.000 0.008 0.000 1.057 75 I HN 0.148 nan 8.210 nan 0.000 0.413 76 E N -0.220 119.947 120.200 -0.055 0.000 2.106 76 E HA -0.206 4.145 4.350 0.001 0.000 0.192 76 E C 2.106 178.634 176.600 -0.120 0.000 0.984 76 E CA 1.234 57.551 56.400 -0.139 0.000 0.806 76 E CB -0.066 29.472 29.700 -0.270 0.000 0.750 76 E HN 0.453 nan 8.360 nan 0.000 0.458 77 Y N 1.231 121.555 120.300 0.039 0.000 2.263 77 Y HA -0.160 4.390 4.550 0.001 0.000 0.292 77 Y C 2.309 178.304 175.900 0.157 0.000 1.130 77 Y CA 1.070 59.244 58.100 0.123 0.000 1.179 77 Y CB -0.267 38.306 38.460 0.189 0.000 0.998 77 Y HN 0.037 nan 8.280 nan 0.000 0.532 78 Q N -0.462 119.488 119.800 0.250 0.000 2.112 78 Q HA -0.238 4.103 4.340 0.001 0.000 0.206 78 Q C 2.482 178.554 176.000 0.121 0.000 0.987 78 Q CA 1.714 57.625 55.803 0.180 0.000 0.858 78 Q CB -0.389 28.422 28.738 0.122 0.000 0.905 78 Q HN 0.520 nan 8.270 nan 0.000 0.420 79 A N 0.813 123.668 122.820 0.058 0.000 2.014 79 A HA -0.153 4.168 4.320 0.001 0.000 0.218 79 A C 1.923 179.481 177.584 -0.043 0.000 1.163 79 A CA 1.243 53.283 52.037 0.005 0.000 0.652 79 A CB -0.237 18.749 19.000 -0.023 0.000 0.808 79 A HN 0.188 nan 8.150 nan 0.000 0.449 80 K N -1.813 118.533 120.400 -0.089 0.000 2.167 80 K HA 0.011 4.332 4.320 0.001 0.000 0.203 80 K C -0.646 175.691 176.600 -0.439 0.000 1.052 80 K CA 0.773 56.870 56.287 -0.317 0.000 0.956 80 K CB -0.015 32.209 32.500 -0.460 0.000 0.735 80 K HN 0.361 nan 8.250 nan 0.000 0.451 81 F N 0.759 120.758 119.950 0.083 0.000 2.597 81 F HA 0.300 4.828 4.527 0.001 0.000 0.336 81 F C -2.019 173.811 175.800 0.051 0.000 1.432 81 F CA -2.228 55.811 58.000 0.065 0.000 1.120 81 F CB 1.589 40.633 39.000 0.073 0.000 1.253 81 F HN -0.023 nan 8.300 nan 0.000 0.546 82 P HA -0.128 nan 4.420 nan 0.000 0.223 82 P C 0.574 177.932 177.300 0.096 0.000 1.151 82 P CA 1.326 64.490 63.100 0.107 0.000 0.787 82 P CB 0.209 31.944 31.700 0.058 0.000 0.788 83 D N -1.417 119.047 120.400 0.106 0.000 2.388 83 D HA 0.069 4.709 4.640 0.001 0.000 0.221 83 D C -0.195 176.154 176.300 0.082 0.000 1.133 83 D CA -0.128 53.919 54.000 0.079 0.000 0.831 83 D CB -0.426 40.414 40.800 0.066 0.000 0.962 83 D HN -0.009 nan 8.370 nan 0.000 0.502 84 D N 0.626 121.090 120.400 0.107 0.000 2.668 84 D HA 0.129 4.770 4.640 0.001 0.000 0.247 84 D C -2.023 174.294 176.300 0.029 0.000 1.268 84 D CA -1.460 52.577 54.000 0.062 0.000 0.842 84 D CB 1.570 42.408 40.800 0.063 0.000 1.399 84 D HN -0.167 nan 8.370 nan 0.000 0.530 85 P HA -0.088 nan 4.420 nan 0.000 0.223 85 P C 1.603 178.892 177.300 -0.019 0.000 1.151 85 P CA 0.090 63.213 63.100 0.038 0.000 0.787 85 P CB 0.750 32.495 31.700 0.075 0.000 0.788 86 L N 0.057 121.252 121.223 -0.046 0.000 2.109 86 L HA -0.017 4.323 4.340 0.001 0.000 0.207 86 L C 2.318 179.090 176.870 -0.164 0.000 1.086 86 L CA 1.855 56.653 54.840 -0.070 0.000 0.760 86 L CB -1.318 40.712 42.059 -0.048 0.000 0.910 86 L HN -0.159 nan 8.230 nan 0.000 0.437 87 S N -1.234 114.294 115.700 -0.287 0.000 2.383 87 S HA -0.134 4.337 4.470 0.001 0.000 0.227 87 S C 1.990 176.233 174.600 -0.594 0.000 1.026 87 S CA 1.237 59.085 58.200 -0.587 0.000 0.981 87 S CB -0.348 62.210 63.200 -1.071 0.000 0.818 87 S HN 0.319 nan 8.310 nan 0.000 0.472 88 V N 2.090 121.814 119.914 -0.317 0.000 2.252 88 V HA -0.199 3.922 4.120 0.001 0.000 0.249 88 V C 2.292 178.303 176.094 -0.139 0.000 1.056 88 V CA 1.841 64.094 62.300 -0.080 0.000 1.022 88 V CB -0.756 31.125 31.823 0.098 0.000 0.641 88 V HN 0.375 nan 8.190 nan 0.000 0.445 89 L N 0.269 121.433 121.223 -0.097 0.000 1.989 89 L HA -0.200 4.140 4.340 0.001 0.000 0.211 89 L C 2.611 179.416 176.870 -0.109 0.000 1.071 89 L CA 2.376 57.177 54.840 -0.066 0.000 0.749 89 L CB -0.839 41.207 42.059 -0.022 0.000 0.890 89 L HN 0.246 nan 8.230 nan 0.000 0.431 90 R N -0.698 119.709 120.500 -0.155 0.000 2.094 90 R HA -0.195 4.146 4.340 0.001 0.000 0.239 90 R C 2.117 178.307 176.300 -0.184 0.000 1.137 90 R CA 1.936 57.944 56.100 -0.152 0.000 0.943 90 R CB -0.266 29.924 30.300 -0.183 0.000 0.850 90 R HN 0.443 nan 8.270 nan 0.000 0.433 91 E N 0.472 120.476 120.200 -0.326 0.000 2.110 91 E HA -0.177 4.174 4.350 0.001 0.000 0.193 91 E C 2.116 178.455 176.600 -0.435 0.000 0.988 91 E CA 1.147 57.271 56.400 -0.459 0.000 0.804 91 E CB -0.225 28.991 29.700 -0.807 0.000 0.745 91 E HN 0.493 nan 8.360 nan 0.000 0.458 92 I N 0.945 121.300 120.570 -0.359 0.000 2.163 92 I HA -0.287 3.883 4.170 0.001 0.000 0.243 92 I C 2.489 178.645 176.117 0.065 0.000 1.085 92 I CA 1.024 62.296 61.300 -0.046 0.000 1.347 92 I CB -0.312 37.706 38.000 0.030 0.000 1.044 92 I HN 0.038 nan 8.210 nan 0.000 0.408 93 L N -0.212 121.026 121.223 0.024 0.000 2.056 93 L HA -0.180 4.161 4.340 0.001 0.000 0.207 93 L C 2.606 179.526 176.870 0.083 0.000 1.078 93 L CA 0.978 55.859 54.840 0.069 0.000 0.749 93 L CB -0.639 41.450 42.059 0.050 0.000 0.901 93 L HN 0.098 nan 8.230 nan 0.000 0.433 94 V N -0.563 119.378 119.914 0.045 0.000 2.343 94 V HA -0.343 3.778 4.120 0.001 0.000 0.247 94 V C 2.439 178.574 176.094 0.069 0.000 1.051 94 V CA 2.192 64.521 62.300 0.048 0.000 1.036 94 V CB -0.807 31.025 31.823 0.015 0.000 0.654 94 V HN 0.506 nan 8.190 nan 0.000 0.451 95 H N 0.090 119.184 119.070 0.040 0.000 2.319 95 H HA -0.183 4.373 4.556 0.001 0.000 0.299 95 H C 2.123 177.498 175.328 0.078 0.000 1.092 95 H CA 2.417 58.517 56.048 0.088 0.000 1.302 95 H CB -0.204 29.663 29.762 0.175 0.000 1.373 95 H HN 0.366 nan 8.280 nan 0.000 0.497 96 I N -0.054 120.626 120.570 0.184 0.000 2.163 96 I HA -0.315 3.855 4.170 0.001 0.000 0.243 96 I C 2.333 178.479 176.117 0.048 0.000 1.085 96 I CA 1.303 62.685 61.300 0.137 0.000 1.347 96 I CB -0.291 37.806 38.000 0.162 0.000 1.044 96 I HN 0.310 nan 8.210 nan 0.000 0.408 97 L N 0.081 121.334 121.223 0.050 0.000 2.027 97 L HA -0.208 4.132 4.340 0.001 0.000 0.206 97 L C 2.548 179.370 176.870 -0.081 0.000 1.074 97 L CA 1.561 56.416 54.840 0.025 0.000 0.745 97 L CB -0.622 41.489 42.059 0.085 0.000 0.898 97 L HN 0.261 nan 8.230 nan 0.000 0.433 98 E N 0.151 120.286 120.200 -0.109 0.000 2.077 98 E HA -0.202 4.148 4.350 0.001 0.000 0.193 98 E C 2.237 178.714 176.600 -0.205 0.000 0.989 98 E CA 1.138 57.436 56.400 -0.170 0.000 0.800 98 E CB -0.166 29.448 29.700 -0.143 0.000 0.746 98 E HN 0.482 nan 8.360 nan 0.000 0.452 99 A N 0.820 123.495 122.820 -0.241 0.000 2.015 99 A HA -0.137 4.184 4.320 0.001 0.000 0.219 99 A C 2.263 179.794 177.584 -0.089 0.000 1.163 99 A CA 1.446 53.363 52.037 -0.200 0.000 0.646 99 A CB -0.673 18.162 19.000 -0.275 0.000 0.806 99 A HN 0.153 nan 8.150 nan 0.000 0.448 100 T N -0.436 114.076 114.554 -0.070 0.000 2.803 100 T HA -0.122 4.229 4.350 0.001 0.000 0.269 100 T C 1.789 176.456 174.700 -0.054 0.000 1.052 100 T CA 1.747 63.842 62.100 -0.009 0.000 1.136 100 T CB -0.249 68.641 68.868 0.036 0.000 0.864 100 T HN 0.220 nan 8.240 nan 0.000 0.467 101 V N 1.512 121.275 119.914 -0.251 0.000 2.374 101 V HA -0.064 4.057 4.120 0.001 0.000 0.241 101 V C 2.923 178.963 176.094 -0.089 0.000 1.034 101 V CA 1.884 63.979 62.300 -0.341 0.000 1.037 101 V CB -0.844 30.600 31.823 -0.632 0.000 0.682 101 V HN 0.657 nan 8.190 nan 0.000 0.463 102 T N -1.952 112.543 114.554 -0.099 0.000 3.035 102 T HA 0.073 4.423 4.350 0.001 0.000 0.259 102 T C 0.660 175.353 174.700 -0.012 0.000 1.078 102 T CA 0.260 62.331 62.100 -0.049 0.000 1.132 102 T CB -0.122 68.706 68.868 -0.067 0.000 0.900 102 T HN 0.497 nan 8.240 nan 0.000 0.480 103 E N 1.385 121.579 120.200 -0.010 0.000 2.146 103 E HA 0.235 4.585 4.350 0.001 0.000 0.282 103 E C 0.676 177.298 176.600 0.036 0.000 0.989 103 E CA -0.316 56.094 56.400 0.017 0.000 0.799 103 E CB 1.841 31.553 29.700 0.020 0.000 1.088 103 E HN 0.434 nan 8.360 nan 0.000 0.397 104 E N 4.157 124.381 120.200 0.039 0.000 2.051 104 E HA -0.258 4.093 4.350 0.001 0.000 0.192 104 E C 1.961 178.588 176.600 0.046 0.000 0.991 104 E CA 1.178 57.604 56.400 0.045 0.000 0.799 104 E CB 0.205 29.927 29.700 0.037 0.000 0.748 104 E HN 0.411 nan 8.360 nan 0.000 0.449 105 R N 0.253 120.779 120.500 0.042 0.000 2.073 105 R HA -0.124 4.217 4.340 0.001 0.000 0.234 105 R C 2.508 178.833 176.300 0.041 0.000 1.134 105 R CA 1.489 57.614 56.100 0.041 0.000 0.952 105 R CB -0.038 30.288 30.300 0.042 0.000 0.850 105 R HN 0.085 nan 8.270 nan 0.000 0.433 106 R N -0.147 120.381 120.500 0.046 0.000 2.066 106 R HA -0.126 4.215 4.340 0.001 0.000 0.232 106 R C 2.511 178.846 176.300 0.057 0.000 1.131 106 R CA 1.586 57.713 56.100 0.045 0.000 0.955 106 R CB -0.372 29.960 30.300 0.054 0.000 0.851 106 R HN 0.234 nan 8.270 nan 0.000 0.432 107 R N 1.033 121.580 120.500 0.079 0.000 2.083 107 R HA -0.135 4.206 4.340 0.001 0.000 0.237 107 R C 2.292 178.660 176.300 0.113 0.000 1.137 107 R CA 1.466 57.642 56.100 0.128 0.000 0.951 107 R CB -0.289 30.098 30.300 0.145 0.000 0.851 107 R HN 0.161 nan 8.270 nan 0.000 0.434 108 L N 0.320 121.590 121.223 0.080 0.000 2.027 108 L HA -0.162 4.179 4.340 0.001 0.000 0.206 108 L C 2.489 179.395 176.870 0.060 0.000 1.074 108 L CA 0.609 55.491 54.840 0.070 0.000 0.745 108 L CB -0.605 41.488 42.059 0.057 0.000 0.898 108 L HN 0.278 nan 8.230 nan 0.000 0.433 109 L N -0.331 120.913 121.223 0.035 0.000 2.013 109 L HA -0.257 4.084 4.340 0.001 0.000 0.212 109 L C 2.495 179.284 176.870 -0.135 0.000 1.073 109 L CA 2.006 56.830 54.840 -0.025 0.000 0.753 109 L CB -0.402 41.596 42.059 -0.102 0.000 0.890 109 L HN 0.176 nan 8.230 nan 0.000 0.432 110 M N -0.898 118.641 119.600 -0.101 0.000 2.200 110 M HA -0.105 4.376 4.480 0.001 0.000 0.265 110 M C 2.222 178.489 176.300 -0.055 0.000 1.066 110 M CA 1.470 56.671 55.300 -0.166 0.000 1.127 110 M CB -1.326 31.306 32.600 0.054 0.000 1.379 110 M HN 0.388 nan 8.290 nan 0.000 0.420 111 E N 1.119 121.369 120.200 0.083 0.000 2.110 111 E HA -0.124 4.227 4.350 0.001 0.000 0.193 111 E C 1.819 178.446 176.600 0.046 0.000 0.988 111 E CA 1.413 57.902 56.400 0.148 0.000 0.804 111 E CB -0.371 29.423 29.700 0.157 0.000 0.745 111 E HN 0.545 nan 8.360 nan 0.000 0.458 112 I N -0.005 120.550 120.570 -0.025 0.000 2.233 112 I HA -0.194 3.976 4.170 0.001 0.000 0.243 112 I C 2.338 178.339 176.117 -0.192 0.000 1.093 112 I CA 0.891 62.121 61.300 -0.116 0.000 1.380 112 I CB -0.246 37.679 38.000 -0.125 0.000 1.067 112 I HN 0.125 nan 8.210 nan 0.000 0.413 113 I N 0.169 120.599 120.570 -0.234 0.000 2.194 113 I HA -0.335 3.835 4.170 0.001 0.000 0.246 113 I C 2.229 178.202 176.117 -0.240 0.000 1.093 113 I CA 1.800 62.887 61.300 -0.356 0.000 1.355 113 I CB -0.328 37.151 38.000 -0.869 0.000 1.046 113 I HN 0.109 nan 8.210 nan 0.000 0.413 114 F N -0.541 119.295 119.950 -0.190 0.000 2.270 114 F HA -0.051 4.476 4.527 0.001 0.000 0.295 114 F C 2.093 177.696 175.800 -0.327 0.000 1.087 114 F CA 1.365 59.147 58.000 -0.364 0.000 1.365 114 F CB -0.556 37.976 39.000 -0.781 0.000 1.056 114 F HN 0.121 nan 8.300 nan 0.000 0.506 115 H N -2.307 116.893 119.070 0.217 0.000 3.360 115 H HA 0.268 4.824 4.556 0.001 0.000 0.262 115 H C 0.690 176.036 175.328 0.031 0.000 1.149 115 H CA 0.050 56.190 56.048 0.153 0.000 1.181 115 H CB 0.638 30.511 29.762 0.185 0.000 1.564 115 H HN -0.145 nan 8.280 nan 0.000 0.565 116 K N 0.884 121.296 120.400 0.019 0.000 2.564 116 K HA 0.253 4.574 4.320 0.001 0.000 0.201 116 K C -0.487 175.944 176.600 -0.282 0.000 1.086 116 K CA 0.082 56.312 56.287 -0.095 0.000 1.062 116 K CB 0.843 33.297 32.500 -0.076 0.000 0.849 116 K HN 0.243 nan 8.250 nan 0.000 0.529 117 C N -1.022 118.075 119.300 -0.338 0.000 3.044 117 C HA 0.669 5.129 4.460 0.001 0.000 0.315 117 C C -0.668 174.084 174.990 -0.397 0.000 1.320 117 C CA -0.914 57.801 59.018 -0.505 0.000 1.582 117 C CB 1.784 29.031 27.740 -0.822 0.000 2.039 117 C HN 0.236 nan 8.230 nan 0.000 0.466 118 E N -0.021 119.939 120.200 -0.401 0.000 2.187 118 E HA 0.429 4.780 4.350 0.001 0.000 0.268 118 E C -1.515 174.889 176.600 -0.326 0.000 0.896 118 E CA -0.302 55.954 56.400 -0.240 0.000 0.766 118 E CB 1.493 31.124 29.700 -0.115 0.000 1.142 118 E HN 0.578 nan 8.360 nan 0.000 0.408 119 F N 3.230 123.188 119.950 0.013 0.000 2.626 119 F HA 0.148 4.675 4.527 0.001 0.000 0.353 119 F C 0.238 176.054 175.800 0.026 0.000 1.230 119 F CA -0.433 57.589 58.000 0.037 0.000 1.298 119 F CB 0.049 39.090 39.000 0.068 0.000 1.670 119 F HN 0.131 nan 8.300 nan 0.000 0.633 120 V N -1.551 118.418 119.914 0.091 0.000 3.181 120 V HA 0.997 5.117 4.120 0.001 0.000 0.308 120 V C 0.410 176.525 176.094 0.034 0.000 1.214 120 V CA -0.471 61.867 62.300 0.063 0.000 1.053 120 V CB 1.110 32.952 31.823 0.031 0.000 1.069 120 V HN 0.734 nan 8.190 nan 0.000 0.441 121 G N 1.972 110.792 108.800 0.034 0.000 2.611 121 G HA2 -0.355 3.606 3.960 0.001 0.000 0.301 121 G HA3 -0.355 3.606 3.960 0.001 0.000 0.301 121 G C 0.906 175.830 174.900 0.039 0.000 1.233 121 G CA 1.595 46.711 45.100 0.027 0.000 0.993 121 G HN 2.007 nan 8.290 nan 0.000 0.553 122 E N -0.221 119.998 120.200 0.032 0.000 2.209 122 E HA -0.111 4.239 4.350 0.001 0.000 0.196 122 E C 2.344 178.984 176.600 0.066 0.000 0.993 122 E CA 1.790 58.217 56.400 0.045 0.000 0.819 122 E CB -0.189 29.536 29.700 0.042 0.000 0.745 122 E HN 0.452 nan 8.360 nan 0.000 0.477 123 M N 1.070 120.704 119.600 0.057 0.000 2.549 123 M HA -0.038 4.443 4.480 0.001 0.000 0.260 123 M C 2.073 178.507 176.300 0.224 0.000 1.076 123 M CA 0.527 55.897 55.300 0.117 0.000 1.090 123 M CB -0.171 32.418 32.600 -0.017 0.000 1.418 123 M HN 0.106 nan 8.290 nan 0.000 0.486 124 V N 0.161 120.169 119.914 0.156 0.000 2.427 124 V HA -0.191 3.930 4.120 0.001 0.000 0.248 124 V C 2.584 178.742 176.094 0.106 0.000 1.051 124 V CA 1.645 64.033 62.300 0.147 0.000 1.048 124 V CB -1.122 30.758 31.823 0.095 0.000 0.666 124 V HN 0.440 nan 8.190 nan 0.000 0.456 125 V N -1.199 118.765 119.914 0.083 0.000 2.392 125 V HA -0.184 3.936 4.120 0.001 0.000 0.249 125 V C 2.199 178.320 176.094 0.045 0.000 1.059 125 V CA 2.171 64.501 62.300 0.051 0.000 1.051 125 V CB -0.995 30.853 31.823 0.042 0.000 0.658 125 V HN 0.306 nan 8.190 nan 0.000 0.455 126 V N 0.483 120.458 119.914 0.101 0.000 2.343 126 V HA -0.314 3.806 4.120 0.001 0.000 0.247 126 V C 2.786 178.891 176.094 0.020 0.000 1.051 126 V CA 2.561 64.916 62.300 0.091 0.000 1.036 126 V CB -1.025 30.960 31.823 0.271 0.000 0.654 126 V HN 0.690 nan 8.190 nan 0.000 0.451 127 Q N -0.159 119.718 119.800 0.127 0.000 2.096 127 Q HA -0.290 4.050 4.340 0.001 0.000 0.204 127 Q C 2.360 178.303 176.000 -0.095 0.000 0.982 127 Q CA 2.119 57.901 55.803 -0.035 0.000 0.850 127 Q CB -0.124 28.595 28.738 -0.031 0.000 0.901 127 Q HN 0.717 nan 8.270 nan 0.000 0.422 128 Q N -0.256 119.517 119.800 -0.045 0.000 2.061 128 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 128 Q C 2.134 178.075 176.000 -0.099 0.000 0.984 128 Q CA 1.523 57.291 55.803 -0.058 0.000 0.846 128 Q CB -0.262 28.460 28.738 -0.027 0.000 0.902 128 Q HN 0.508 nan 8.270 nan 0.000 0.421 129 A N 0.821 123.570 122.820 -0.119 0.000 1.908 129 A HA -0.229 4.091 4.320 0.001 0.000 0.218 129 A C 2.071 179.510 177.584 -0.242 0.000 1.181 129 A CA 1.329 53.269 52.037 -0.162 0.000 0.627 129 A CB -0.396 18.503 19.000 -0.169 0.000 0.818 129 A HN 0.247 nan 8.150 nan 0.000 0.445 130 Q N -0.486 119.107 119.800 -0.344 0.000 2.167 130 Q HA -0.086 4.255 4.340 0.001 0.000 0.202 130 Q C 2.208 178.045 176.000 -0.272 0.000 0.970 130 Q CA 1.167 56.701 55.803 -0.449 0.000 0.855 130 Q CB -0.338 27.965 28.738 -0.724 0.000 0.911 130 Q HN 0.691 nan 8.270 nan 0.000 0.438 131 R N -0.126 120.257 120.500 -0.195 0.000 2.081 131 R HA -0.057 4.284 4.340 0.001 0.000 0.235 131 R C 2.479 178.712 176.300 -0.112 0.000 1.131 131 R CA 1.364 57.387 56.100 -0.128 0.000 0.960 131 R CB -0.121 30.126 30.300 -0.087 0.000 0.856 131 R HN 0.083 nan 8.270 nan 0.000 0.436 132 S N 0.933 116.565 115.700 -0.114 0.000 2.383 132 S HA -0.042 4.429 4.470 0.001 0.000 0.227 132 S C 1.900 176.435 174.600 -0.109 0.000 1.026 132 S CA 0.883 59.028 58.200 -0.091 0.000 0.981 132 S CB -0.079 63.071 63.200 -0.084 0.000 0.818 132 S HN 0.216 nan 8.310 nan 0.000 0.472 133 L N 0.463 121.594 121.223 -0.153 0.000 2.093 133 L HA -0.152 4.189 4.340 0.001 0.000 0.208 133 L C 2.544 179.313 176.870 -0.169 0.000 1.085 133 L CA 0.760 55.504 54.840 -0.160 0.000 0.755 133 L CB -0.701 41.233 42.059 -0.210 0.000 0.904 133 L HN 0.419 nan 8.230 nan 0.000 0.435 134 C N -0.035 119.146 119.300 -0.200 0.000 2.413 134 C HA -0.174 4.287 4.460 0.001 0.000 0.276 134 C C 2.758 177.558 174.990 -0.316 0.000 1.236 134 C CA 0.629 59.469 59.018 -0.296 0.000 1.735 134 C CB -0.794 26.791 27.740 -0.258 0.000 2.031 134 C HN 0.431 nan 8.230 nan 0.000 0.474 135 L N 0.380 121.530 121.223 -0.122 0.000 2.046 135 L HA -0.172 4.169 4.340 0.001 0.000 0.208 135 L C 2.638 179.512 176.870 0.007 0.000 1.077 135 L CA 1.580 56.430 54.840 0.016 0.000 0.747 135 L CB -0.808 41.270 42.059 0.033 0.000 0.896 135 L HN 0.471 nan 8.230 nan 0.000 0.432 136 E N 0.018 120.191 120.200 -0.046 0.000 2.051 136 E HA -0.218 4.133 4.350 0.001 0.000 0.192 136 E C 2.345 178.922 176.600 -0.038 0.000 0.991 136 E CA 1.638 58.017 56.400 -0.034 0.000 0.799 136 E CB -0.128 29.543 29.700 -0.049 0.000 0.748 136 E HN 0.543 nan 8.360 nan 0.000 0.449 137 S N 0.498 116.140 115.700 -0.098 0.000 2.359 137 S HA -0.234 4.236 4.470 0.001 0.000 0.224 137 S C 2.024 176.606 174.600 -0.030 0.000 1.035 137 S CA 1.081 59.222 58.200 -0.099 0.000 1.018 137 S CB -0.682 62.411 63.200 -0.177 0.000 0.876 137 S HN 0.219 nan 8.310 nan 0.000 0.448 138 Y N 2.706 123.002 120.300 -0.007 0.000 2.165 138 Y HA -0.071 4.479 4.550 0.001 0.000 0.286 138 Y C 2.511 178.394 175.900 -0.029 0.000 1.155 138 Y CA 1.017 59.109 58.100 -0.012 0.000 1.164 138 Y CB -1.027 37.427 38.460 -0.011 0.000 0.978 138 Y HN 0.298 nan 8.280 nan 0.000 0.513 139 D N -0.660 119.816 120.400 0.127 0.000 2.144 139 D HA -0.117 4.524 4.640 0.001 0.000 0.200 139 D C 2.243 178.545 176.300 0.003 0.000 0.978 139 D CA 0.828 54.854 54.000 0.045 0.000 0.833 139 D CB -0.066 40.750 40.800 0.027 0.000 0.961 139 D HN 0.209 nan 8.370 nan 0.000 0.470 140 R N 0.450 120.952 120.500 0.002 0.000 2.075 140 R HA -0.002 4.338 4.340 0.001 0.000 0.232 140 R C 2.561 178.841 176.300 -0.033 0.000 1.126 140 R CA 0.341 56.427 56.100 -0.023 0.000 0.963 140 R CB -0.816 29.477 30.300 -0.012 0.000 0.858 140 R HN 0.326 nan 8.270 nan 0.000 0.435 141 I N 1.165 121.738 120.570 0.005 0.000 2.179 141 I HA -0.249 3.922 4.170 0.001 0.000 0.242 141 I C 2.286 178.376 176.117 -0.046 0.000 1.088 141 I CA 1.368 62.671 61.300 0.005 0.000 1.357 141 I CB -0.341 37.702 38.000 0.072 0.000 1.051 141 I HN 0.200 nan 8.210 nan 0.000 0.409 142 E N 0.364 120.543 120.200 -0.036 0.000 2.097 142 E HA -0.336 4.014 4.350 0.001 0.000 0.196 142 E C 2.148 178.667 176.600 -0.135 0.000 1.000 142 E CA 1.540 57.891 56.400 -0.081 0.000 0.804 142 E CB -0.224 29.442 29.700 -0.058 0.000 0.740 142 E HN 0.546 nan 8.360 nan 0.000 0.454 143 Q N 0.441 120.141 119.800 -0.166 0.000 2.050 143 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 143 Q C 2.068 177.764 176.000 -0.506 0.000 0.980 143 Q CA 2.036 57.636 55.803 -0.337 0.000 0.840 143 Q CB -0.039 28.527 28.738 -0.288 0.000 0.898 143 Q HN 0.154 nan 8.270 nan 0.000 0.424 144 T N 1.782 116.163 114.554 -0.288 0.000 2.684 144 T HA -0.153 4.198 4.350 0.001 0.000 0.267 144 T C 1.867 176.493 174.700 -0.122 0.000 1.036 144 T CA 1.483 63.475 62.100 -0.180 0.000 1.148 144 T CB -0.264 68.561 68.868 -0.071 0.000 0.863 144 T HN 0.250 nan 8.240 nan 0.000 0.436 145 L N 0.558 121.701 121.223 -0.132 0.000 2.012 145 L HA -0.129 4.212 4.340 0.001 0.000 0.210 145 L C 2.673 179.489 176.870 -0.091 0.000 1.073 145 L CA 1.284 56.044 54.840 -0.134 0.000 0.748 145 L CB -0.502 41.428 42.059 -0.215 0.000 0.891 145 L HN 0.153 nan 8.230 nan 0.000 0.431 146 K N -0.118 120.224 120.400 -0.096 0.000 2.103 146 K HA -0.189 4.131 4.320 0.001 0.000 0.207 146 K C 1.961 178.632 176.600 0.118 0.000 1.048 146 K CA 1.663 57.943 56.287 -0.011 0.000 0.930 146 K CB -0.347 32.151 32.500 -0.004 0.000 0.716 146 K HN 0.451 nan 8.250 nan 0.000 0.444 147 H N -1.572 117.484 119.070 -0.023 0.000 2.423 147 H HA -0.095 4.462 4.556 0.001 0.000 0.297 147 H C 2.051 177.371 175.328 -0.014 0.000 1.075 147 H CA 0.940 56.981 56.048 -0.012 0.000 1.342 147 H CB 0.012 29.772 29.762 -0.003 0.000 1.395 147 H HN 0.241 nan 8.280 nan 0.000 0.530 148 C N 0.616 119.974 119.300 0.097 0.000 2.446 148 C HA -0.119 4.341 4.460 0.001 0.000 0.277 148 C C 2.743 177.747 174.990 0.024 0.000 1.275 148 C CA 0.491 59.533 59.018 0.040 0.000 1.727 148 C CB -0.822 26.922 27.740 0.008 0.000 2.010 148 C HN 0.493 nan 8.230 nan 0.000 0.486 149 I N 1.779 122.356 120.570 0.013 0.000 2.151 149 I HA -0.244 3.926 4.170 0.001 0.000 0.243 149 I C 2.149 178.275 176.117 0.015 0.000 1.080 149 I CA 1.554 62.857 61.300 0.004 0.000 1.339 149 I CB -0.629 37.366 38.000 -0.009 0.000 1.039 149 I HN 0.400 nan 8.210 nan 0.000 0.409 150 N N 1.201 119.920 118.700 0.032 0.000 2.149 150 N HA -0.142 4.598 4.740 0.001 0.000 0.188 150 N C 1.668 177.182 175.510 0.007 0.000 1.019 150 N CA 1.630 54.691 53.050 0.018 0.000 0.857 150 N CB -0.402 38.092 38.487 0.012 0.000 0.997 150 N HN 0.382 nan 8.380 nan 0.000 0.426 151 A N 0.400 123.230 122.820 0.015 0.000 2.238 151 A HA 0.053 4.373 4.320 0.001 0.000 0.208 151 A C 0.396 177.985 177.584 0.008 0.000 1.177 151 A CA 0.280 52.323 52.037 0.010 0.000 0.804 151 A CB 0.020 19.031 19.000 0.018 0.000 0.823 151 A HN 0.097 nan 8.150 nan 0.000 0.482 152 K N -2.353 118.051 120.400 0.007 0.000 3.391 152 K HA -0.204 4.116 4.320 0.001 0.000 0.307 152 K C 0.523 177.125 176.600 0.004 0.000 1.304 152 K CA 1.577 57.866 56.287 0.004 0.000 0.904 152 K CB -2.534 29.968 32.500 0.003 0.000 1.293 152 K HN 0.655 nan 8.250 nan 0.000 0.470 153 M N -0.258 119.346 119.600 0.006 0.000 2.509 153 M HA 0.160 4.641 4.480 0.001 0.000 0.250 153 M C 0.621 176.925 176.300 0.007 0.000 1.132 153 M CA 0.644 55.947 55.300 0.005 0.000 1.080 153 M CB 0.372 32.974 32.600 0.003 0.000 1.408 153 M HN 0.068 nan 8.290 nan 0.000 0.484 154 L N -0.807 120.418 121.223 0.004 0.000 2.327 154 L HA 0.541 4.881 4.340 0.001 0.000 0.258 154 L C -2.460 174.407 176.870 -0.004 0.000 1.024 154 L CA -2.248 52.594 54.840 0.004 0.000 0.825 154 L CB 1.916 43.966 42.059 -0.015 0.000 1.386 154 L HN -0.273 nan 8.230 nan 0.000 0.417 155 P HA 0.026 nan 4.420 nan 0.000 0.268 155 P C 0.188 177.479 177.300 -0.015 0.000 1.205 155 P CA -0.067 63.030 63.100 -0.005 0.000 0.771 155 P CB 0.698 32.397 31.700 -0.000 0.000 0.858 156 E N 2.734 122.928 120.200 -0.011 0.000 2.160 156 E HA -0.244 4.107 4.350 0.001 0.000 0.195 156 E C 0.727 177.316 176.600 -0.018 0.000 0.991 156 E CA 1.277 57.669 56.400 -0.012 0.000 0.810 156 E CB -0.073 29.623 29.700 -0.008 0.000 0.742 156 E HN 0.430 nan 8.360 nan 0.000 0.466 157 N N 0.816 119.505 118.700 -0.018 0.000 2.276 157 N HA -0.001 4.739 4.740 0.001 0.000 0.212 157 N C 0.125 175.617 175.510 -0.030 0.000 1.127 157 N CA -0.215 52.822 53.050 -0.021 0.000 0.834 157 N CB -0.194 38.284 38.487 -0.015 0.000 1.014 157 N HN 0.059 nan 8.380 nan 0.000 0.491 158 L N 1.013 122.211 121.223 -0.041 0.000 2.578 158 L HA 0.067 4.407 4.340 0.001 0.000 0.279 158 L C -0.092 176.731 176.870 -0.077 0.000 1.227 158 L CA 0.174 54.975 54.840 -0.065 0.000 0.900 158 L CB 0.226 42.223 42.059 -0.103 0.000 1.144 158 L HN 0.178 nan 8.230 nan 0.000 0.496 159 L N 6.156 127.334 121.223 -0.074 0.000 2.385 159 L HA 0.123 4.463 4.340 0.001 0.000 0.285 159 L C 1.589 178.392 176.870 -0.111 0.000 1.125 159 L CA 0.192 54.988 54.840 -0.075 0.000 0.890 159 L CB 0.122 42.150 42.059 -0.053 0.000 1.251 159 L HN 0.927 nan 8.230 nan 0.000 0.445 160 T N -0.854 113.631 114.554 -0.115 0.000 2.821 160 T HA -0.204 4.147 4.350 0.001 0.000 0.267 160 T C 1.940 176.561 174.700 -0.132 0.000 1.046 160 T CA 0.752 62.763 62.100 -0.148 0.000 1.139 160 T CB -0.016 68.778 68.868 -0.123 0.000 0.871 160 T HN 0.410 nan 8.240 nan 0.000 0.454 161 R N 1.399 121.835 120.500 -0.106 0.000 2.066 161 R HA 0.168 4.508 4.340 0.001 0.000 0.232 161 R C 2.701 178.922 176.300 -0.132 0.000 1.131 161 R CA 1.500 57.529 56.100 -0.120 0.000 0.955 161 R CB -0.666 29.567 30.300 -0.112 0.000 0.851 161 R HN 0.500 nan 8.270 nan 0.000 0.432 162 R N -0.306 120.135 120.500 -0.099 0.000 2.091 162 R HA -0.112 4.228 4.340 0.001 0.000 0.238 162 R C 1.970 178.247 176.300 -0.039 0.000 1.136 162 R CA 1.709 57.767 56.100 -0.069 0.000 0.959 162 R CB -0.450 29.824 30.300 -0.043 0.000 0.856 162 R HN 0.309 nan 8.270 nan 0.000 0.437 163 A N 0.560 123.337 122.820 -0.072 0.000 1.940 163 A HA -0.128 4.193 4.320 0.001 0.000 0.219 163 A C 2.335 179.917 177.584 -0.003 0.000 1.176 163 A CA 1.758 53.745 52.037 -0.083 0.000 0.631 163 A CB -0.747 17.978 19.000 -0.459 0.000 0.814 163 A HN 0.567 nan 8.150 nan 0.000 0.446 164 A N 0.023 122.816 122.820 -0.046 0.000 1.873 164 A HA -0.017 4.304 4.320 0.001 0.000 0.215 164 A C 1.999 179.656 177.584 0.122 0.000 1.186 164 A CA 1.504 53.571 52.037 0.051 0.000 0.616 164 A CB -0.486 18.536 19.000 0.038 0.000 0.823 164 A HN 0.388 nan 8.150 nan 0.000 0.442 165 I N 0.228 120.756 120.570 -0.070 0.000 2.151 165 I HA -0.258 3.913 4.170 0.001 0.000 0.243 165 I C 2.499 178.690 176.117 0.123 0.000 1.080 165 I CA 1.365 62.625 61.300 -0.067 0.000 1.339 165 I CB -1.489 36.403 38.000 -0.180 0.000 1.039 165 I HN 0.294 nan 8.210 nan 0.000 0.409 166 L N -0.504 120.785 121.223 0.111 0.000 2.083 166 L HA -0.237 4.103 4.340 0.001 0.000 0.209 166 L C 2.690 179.677 176.870 0.196 0.000 1.083 166 L CA 1.178 56.112 54.840 0.156 0.000 0.752 166 L CB -0.421 41.727 42.059 0.148 0.000 0.899 166 L HN 0.289 nan 8.230 nan 0.000 0.433 167 M N -0.195 119.534 119.600 0.214 0.000 2.065 167 M HA -0.279 4.202 4.480 0.001 0.000 0.259 167 M C 2.531 178.964 176.300 0.222 0.000 1.069 167 M CA 1.830 57.247 55.300 0.195 0.000 1.110 167 M CB -0.162 32.567 32.600 0.215 0.000 1.328 167 M HN 0.078 nan 8.290 nan 0.000 0.405 168 R N -0.132 120.517 120.500 0.249 0.000 2.081 168 R HA -0.153 4.187 4.340 0.001 0.000 0.235 168 R C 2.265 178.698 176.300 0.222 0.000 1.131 168 R CA 2.153 58.390 56.100 0.228 0.000 0.960 168 R CB -0.262 30.183 30.300 0.243 0.000 0.856 168 R HN 0.637 nan 8.270 nan 0.000 0.436 169 S N -0.413 115.422 115.700 0.225 0.000 2.387 169 S HA -0.154 4.317 4.470 0.001 0.000 0.226 169 S C 1.873 176.576 174.600 0.172 0.000 1.026 169 S CA 0.836 59.141 58.200 0.174 0.000 0.972 169 S CB -0.658 62.627 63.200 0.143 0.000 0.814 169 S HN 0.435 nan 8.310 nan 0.000 0.477 170 F N 2.351 122.323 119.950 0.037 0.000 2.102 170 F HA -0.029 4.499 4.527 0.001 0.000 0.298 170 F C 2.111 177.911 175.800 -0.000 0.000 1.105 170 F CA 1.474 59.469 58.000 -0.009 0.000 1.239 170 F CB -0.122 38.866 39.000 -0.020 0.000 0.991 170 F HN 0.115 nan 8.300 nan 0.000 0.474 171 I N 0.221 120.995 120.570 0.341 0.000 2.233 171 I HA -0.222 3.949 4.170 0.001 0.000 0.243 171 I C 2.733 178.948 176.117 0.163 0.000 1.093 171 I CA 1.641 63.088 61.300 0.245 0.000 1.380 171 I CB -1.786 36.360 38.000 0.243 0.000 1.067 171 I HN 0.301 nan 8.210 nan 0.000 0.413 172 S N 1.197 117.000 115.700 0.173 0.000 2.382 172 S HA -0.099 4.371 4.470 0.001 0.000 0.228 172 S C 2.215 176.816 174.600 0.000 0.000 1.027 172 S CA 1.206 59.520 58.200 0.190 0.000 0.991 172 S CB -1.254 62.101 63.200 0.259 0.000 0.823 172 S HN 0.426 nan 8.310 nan 0.000 0.469 173 G N 1.835 110.613 108.800 -0.037 0.000 2.418 173 G HA2 -0.038 3.923 3.960 0.001 0.000 0.217 173 G HA3 -0.038 3.923 3.960 0.001 0.000 0.217 173 G C 1.476 176.303 174.900 -0.121 0.000 1.158 173 G CA 0.904 45.926 45.100 -0.129 0.000 0.771 173 G HN 0.499 nan 8.290 nan 0.000 0.545 174 L N -0.229 120.930 121.223 -0.107 0.000 2.017 174 L HA -0.070 4.271 4.340 0.001 0.000 0.208 174 L C 3.150 180.137 176.870 0.194 0.000 1.073 174 L CA 1.157 55.998 54.840 0.002 0.000 0.745 174 L CB -0.298 41.715 42.059 -0.076 0.000 0.894 174 L HN 0.227 nan 8.230 nan 0.000 0.432 175 M N -1.004 118.680 119.600 0.139 0.000 2.080 175 M HA -0.227 4.254 4.480 0.001 0.000 0.260 175 M C 2.365 178.740 176.300 0.126 0.000 1.068 175 M CA 1.660 57.090 55.300 0.216 0.000 1.109 175 M CB -0.525 32.256 32.600 0.301 0.000 1.342 175 M HN 0.240 nan 8.290 nan 0.000 0.405 176 E N 0.953 120.972 120.200 -0.301 0.000 2.051 176 E HA -0.181 4.170 4.350 0.001 0.000 0.192 176 E C 1.385 177.976 176.600 -0.015 0.000 0.991 176 E CA 1.516 57.534 56.400 -0.638 0.000 0.799 176 E CB -0.336 28.622 29.700 -1.235 0.000 0.748 176 E HN 0.616 nan 8.360 nan 0.000 0.449 177 N N -0.636 118.094 118.700 0.049 0.000 2.142 177 N HA -0.171 4.570 4.740 0.001 0.000 0.186 177 N C 1.718 177.418 175.510 0.317 0.000 1.023 177 N CA 1.106 54.266 53.050 0.183 0.000 0.852 177 N CB -0.302 38.295 38.487 0.183 0.000 0.998 177 N HN 0.213 nan 8.380 nan 0.000 0.424 178 W N 2.175 123.578 121.300 0.172 0.000 2.355 178 W HA -0.017 4.644 4.660 0.001 0.000 0.309 178 W C 1.771 178.283 176.519 -0.011 0.000 1.206 178 W CA 0.918 58.193 57.345 -0.117 0.000 1.284 178 W CB -0.454 28.816 29.460 -0.318 0.000 1.145 178 W HN -0.054 nan 8.180 nan 0.000 0.502 179 L N -0.426 120.883 121.223 0.143 0.000 2.131 179 L HA -0.201 4.139 4.340 0.001 0.000 0.210 179 L C 2.415 179.271 176.870 -0.023 0.000 1.092 179 L CA 1.269 56.141 54.840 0.053 0.000 0.759 179 L CB -0.950 41.340 42.059 0.385 0.000 0.903 179 L HN -0.008 nan 8.230 nan 0.000 0.435 180 F N 0.430 120.329 119.950 -0.086 0.000 2.186 180 F HA -0.015 4.513 4.527 0.001 0.000 0.299 180 F C 1.386 177.006 175.800 -0.300 0.000 1.090 180 F CA 0.836 58.639 58.000 -0.328 0.000 1.307 180 F CB 0.129 38.976 39.000 -0.255 0.000 1.019 180 F HN -0.041 nan 8.300 nan 0.000 0.489 181 A N 0.130 122.825 122.820 -0.208 0.000 3.370 181 A HA 0.384 4.705 4.320 0.001 0.000 0.295 181 A C -1.984 175.315 177.584 -0.476 0.000 1.030 181 A CA -0.751 51.126 52.037 -0.266 0.000 0.883 181 A CB -0.412 18.578 19.000 -0.016 0.000 1.191 181 A HN 0.076 nan 8.150 nan 0.000 0.507 182 P HA -0.151 nan 4.420 nan 0.000 0.225 182 P C 0.669 177.641 177.300 -0.547 0.000 1.148 182 P CA 1.138 63.456 63.100 -1.304 0.000 0.779 182 P CB 0.334 31.261 31.700 -1.289 0.000 0.780 183 Q N -0.338 119.287 119.800 -0.292 0.000 2.360 183 Q HA 0.061 4.402 4.340 0.001 0.000 0.202 183 Q C 1.899 177.892 176.000 -0.013 0.000 0.915 183 Q CA 0.662 56.405 55.803 -0.099 0.000 0.943 183 Q CB -0.333 28.356 28.738 -0.081 0.000 1.064 183 Q HN 0.404 nan 8.270 nan 0.000 0.511 184 S N -0.189 115.506 115.700 -0.009 0.000 2.470 184 S HA 0.099 4.570 4.470 0.001 0.000 0.225 184 S C 0.578 175.399 174.600 0.368 0.000 1.006 184 S CA -0.122 58.173 58.200 0.158 0.000 0.934 184 S CB -0.197 63.121 63.200 0.197 0.000 0.778 184 S HN 0.339 nan 8.310 nan 0.000 0.517 185 F N -1.288 118.781 119.950 0.198 0.000 2.741 185 F HA 0.630 5.158 4.527 0.001 0.000 0.311 185 F C -1.653 174.354 175.800 0.345 0.000 1.149 185 F CA -1.282 56.859 58.000 0.236 0.000 0.930 185 F CB 0.646 39.786 39.000 0.233 0.000 1.312 185 F HN -0.189 nan 8.300 nan 0.000 0.450 186 D N 2.581 123.164 120.400 0.305 0.000 2.500 186 D HA 0.148 4.789 4.640 0.001 0.000 0.219 186 D C 0.679 176.992 176.300 0.022 0.000 1.137 186 D CA -0.124 53.946 54.000 0.117 0.000 0.946 186 D CB 1.147 42.003 40.800 0.093 0.000 1.022 186 D HN 0.696 nan 8.370 nan 0.000 0.518 187 L N 4.577 125.602 121.223 -0.331 0.000 2.083 187 L HA -0.071 4.270 4.340 0.001 0.000 0.209 187 L C 2.100 178.832 176.870 -0.230 0.000 1.083 187 L CA 1.769 56.462 54.840 -0.245 0.000 0.752 187 L CB -0.433 41.157 42.059 -0.781 0.000 0.899 187 L HN 0.282 nan 8.230 nan 0.000 0.433 188 K N -0.250 119.941 120.400 -0.347 0.000 2.032 188 K HA -0.282 4.038 4.320 0.001 0.000 0.209 188 K C 2.338 178.857 176.600 -0.136 0.000 1.048 188 K CA 2.014 58.165 56.287 -0.227 0.000 0.927 188 K CB -0.176 32.199 32.500 -0.209 0.000 0.712 188 K HN 0.366 nan 8.250 nan 0.000 0.441 189 K N 0.325 120.660 120.400 -0.108 0.000 2.025 189 K HA -0.120 4.201 4.320 0.001 0.000 0.207 189 K C 1.576 178.096 176.600 -0.133 0.000 1.049 189 K CA 1.473 57.708 56.287 -0.086 0.000 0.933 189 K CB 0.153 32.624 32.500 -0.049 0.000 0.714 189 K HN 0.129 nan 8.250 nan 0.000 0.438 190 E N -0.021 120.065 120.200 -0.191 0.000 2.478 190 E HA -0.001 4.349 4.350 0.001 0.000 0.194 190 E C 1.640 177.899 176.600 -0.569 0.000 1.045 190 E CA 0.463 56.591 56.400 -0.454 0.000 0.868 190 E CB 0.414 29.702 29.700 -0.687 0.000 0.885 190 E HN 0.387 nan 8.360 nan 0.000 0.505 191 A N 1.758 124.447 122.820 -0.218 0.000 1.892 191 A HA -0.260 4.061 4.320 0.001 0.000 0.218 191 A C 2.232 179.805 177.584 -0.019 0.000 1.188 191 A CA 1.908 53.932 52.037 -0.020 0.000 0.631 191 A CB -0.498 18.503 19.000 0.002 0.000 0.822 191 A HN 0.152 nan 8.150 nan 0.000 0.447 192 R N -0.603 119.856 120.500 -0.067 0.000 2.081 192 R HA -0.070 4.270 4.340 0.001 0.000 0.235 192 R C 2.330 178.605 176.300 -0.042 0.000 1.131 192 R CA 1.432 57.508 56.100 -0.039 0.000 0.960 192 R CB -0.425 29.850 30.300 -0.041 0.000 0.856 192 R HN 0.456 nan 8.270 nan 0.000 0.436 193 A N 0.132 122.888 122.820 -0.108 0.000 1.883 193 A HA -0.188 4.133 4.320 0.001 0.000 0.217 193 A C 1.866 179.477 177.584 0.045 0.000 1.186 193 A CA 1.315 53.302 52.037 -0.082 0.000 0.624 193 A CB -0.804 18.095 19.000 -0.169 0.000 0.822 193 A HN 0.436 nan 8.150 nan 0.000 0.444 194 Y N -0.085 120.264 120.300 0.081 0.000 2.145 194 Y HA -0.146 4.404 4.550 0.001 0.000 0.286 194 Y C 2.666 178.690 175.900 0.207 0.000 1.145 194 Y CA 0.814 59.023 58.100 0.181 0.000 1.148 194 Y CB -1.207 37.356 38.460 0.172 0.000 0.981 194 Y HN 0.087 nan 8.280 nan 0.000 0.507 195 V N -0.667 119.394 119.914 0.245 0.000 2.407 195 V HA -0.278 3.842 4.120 0.001 0.000 0.248 195 V C 2.196 178.264 176.094 -0.044 0.000 1.055 195 V CA 2.303 64.646 62.300 0.072 0.000 1.049 195 V CB -1.171 30.678 31.823 0.044 0.000 0.662 195 V HN 0.433 nan 8.190 nan 0.000 0.455 196 T N 0.318 114.865 114.554 -0.012 0.000 2.720 196 T HA -0.156 4.195 4.350 0.001 0.000 0.268 196 T C 1.815 176.477 174.700 -0.063 0.000 1.037 196 T CA 1.773 63.846 62.100 -0.044 0.000 1.144 196 T CB -0.286 68.567 68.868 -0.025 0.000 0.864 196 T HN 0.356 nan 8.240 nan 0.000 0.444 197 I N 0.480 121.045 120.570 -0.008 0.000 2.226 197 I HA -0.131 4.040 4.170 0.001 0.000 0.245 197 I C 2.308 178.308 176.117 -0.195 0.000 1.100 197 I CA 0.730 62.022 61.300 -0.014 0.000 1.374 197 I CB -0.354 37.731 38.000 0.142 0.000 1.057 197 I HN 0.161 nan 8.210 nan 0.000 0.413 198 L N 0.845 121.823 121.223 -0.408 0.000 2.013 198 L HA -0.241 4.100 4.340 0.001 0.000 0.212 198 L C 2.287 178.684 176.870 -0.789 0.000 1.073 198 L CA 2.019 56.336 54.840 -0.873 0.000 0.753 198 L CB -0.514 40.834 42.059 -1.186 0.000 0.890 198 L HN 0.151 nan 8.230 nan 0.000 0.432 199 L N -1.087 119.852 121.223 -0.473 0.000 2.109 199 L HA -0.159 4.181 4.340 0.001 0.000 0.207 199 L C 2.475 179.240 176.870 -0.175 0.000 1.086 199 L CA 1.205 55.866 54.840 -0.299 0.000 0.760 199 L CB -0.690 41.293 42.059 -0.127 0.000 0.910 199 L HN 0.345 nan 8.230 nan 0.000 0.437 200 E N 0.065 120.174 120.200 -0.152 0.000 2.118 200 E HA -0.291 4.060 4.350 0.001 0.000 0.195 200 E C 2.208 178.757 176.600 -0.085 0.000 0.992 200 E CA 1.421 57.770 56.400 -0.086 0.000 0.804 200 E CB -0.156 29.508 29.700 -0.061 0.000 0.741 200 E HN 0.427 nan 8.360 nan 0.000 0.458 201 M N 0.072 119.571 119.600 -0.168 0.000 2.080 201 M HA -0.227 4.254 4.480 0.001 0.000 0.260 201 M C 1.689 177.984 176.300 -0.007 0.000 1.068 201 M CA 1.613 56.836 55.300 -0.129 0.000 1.109 201 M CB -0.112 32.341 32.600 -0.244 0.000 1.342 201 M HN 0.111 nan 8.290 nan 0.000 0.405 202 Y N 0.974 121.229 120.300 -0.074 0.000 2.207 202 Y HA -0.229 4.321 4.550 0.001 0.000 0.287 202 Y C 2.670 178.544 175.900 -0.044 0.000 1.156 202 Y CA 1.176 59.240 58.100 -0.061 0.000 1.182 202 Y CB -1.203 37.215 38.460 -0.071 0.000 0.979 202 Y HN 0.407 nan 8.280 nan 0.000 0.521 203 Q N -0.673 119.192 119.800 0.109 0.000 2.187 203 Q HA -0.004 4.336 4.340 0.001 0.000 0.199 203 Q C 2.127 178.147 176.000 0.034 0.000 0.957 203 Q CA 1.094 56.929 55.803 0.055 0.000 0.857 203 Q CB 0.017 28.771 28.738 0.026 0.000 0.929 203 Q HN 0.493 nan 8.270 nan 0.000 0.453 204 L N -1.331 119.907 121.223 0.026 0.000 2.653 204 L HA 0.177 4.518 4.340 0.001 0.000 0.230 204 L C 0.644 177.524 176.870 0.017 0.000 1.055 204 L CA -0.222 54.627 54.840 0.015 0.000 0.880 204 L CB 0.472 42.533 42.059 0.004 0.000 1.195 204 L HN -0.062 nan 8.230 nan 0.000 0.492 205 C N 3.241 122.555 119.300 0.023 0.000 2.624 205 C HA 0.137 4.597 4.460 0.001 0.000 0.397 205 C C -0.481 174.522 174.990 0.022 0.000 1.331 205 C CA -0.947 58.084 59.018 0.021 0.000 1.716 205 C CB 0.274 28.028 27.740 0.024 0.000 2.452 205 C HN 0.235 nan 8.230 nan 0.000 0.586 206 P HA -0.074 nan 4.420 nan 0.000 0.220 206 P C 1.174 178.480 177.300 0.010 0.000 1.148 206 P CA 1.392 64.499 63.100 0.011 0.000 0.803 206 P CB -0.095 31.609 31.700 0.007 0.000 0.782 207 T N -0.282 114.279 114.554 0.012 0.000 3.160 207 T HA 0.110 4.460 4.350 0.001 0.000 0.257 207 T C 1.464 176.172 174.700 0.013 0.000 1.147 207 T CA 0.352 62.458 62.100 0.010 0.000 1.064 207 T CB -0.491 68.383 68.868 0.010 0.000 0.949 207 T HN 0.093 nan 8.240 nan 0.000 0.526 208 L N 0.333 121.570 121.223 0.023 0.000 2.591 208 L HA 0.237 4.578 4.340 0.001 0.000 0.228 208 L C 0.817 177.689 176.870 0.002 0.000 1.133 208 L CA 0.344 55.199 54.840 0.026 0.000 0.880 208 L CB 0.151 42.253 42.059 0.072 0.000 1.033 208 L HN 0.001 nan 8.230 nan 0.000 0.450 209 R N -0.217 120.283 120.500 0.000 0.000 2.711 209 R HA 0.605 4.946 4.340 0.001 0.000 0.284 209 R C -0.106 176.187 176.300 -0.011 0.000 0.968 209 R CA -0.662 55.433 56.100 -0.008 0.000 0.924 209 R CB 1.596 31.894 30.300 -0.003 0.000 1.162 209 R HN -0.033 nan 8.270 nan 0.000 0.465 210 A N 1.840 124.650 122.820 -0.016 0.000 2.511 210 A HA 0.124 4.445 4.320 0.001 0.000 0.242 210 A C 0.481 178.059 177.584 -0.011 0.000 1.069 210 A CA 0.145 52.173 52.037 -0.015 0.000 0.763 210 A CB 0.574 19.564 19.000 -0.018 0.000 1.001 210 A HN 0.650 nan 8.150 nan 0.000 0.498 211 S N 0.000 115.694 115.700 -0.010 0.000 2.498 211 S HA 0.000 4.471 4.470 0.001 0.000 0.327 211 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 211 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 211 S HN 0.000 nan 8.310 nan 0.000 0.517