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 1spg_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSATDKARV KALWDKIEGK SAELGAEALG RMLVSFPQTK IYFSEWGQDL DATA SEQUENCE GPQTPQVRNH GAVIMAAVGK AVKSIDNLVG GLSQLSELHA FKLRVDPANF DATA SEQUENCE KILAHNIILV ISMYFPGDFT PEVHLSVDKF LACLALALSE KYR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.021 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 L N 2.810 124.052 121.223 0.031 0.000 2.380 2 L HA 0.463 4.805 4.340 0.003 0.000 0.273 2 L C 0.975 177.857 176.870 0.020 0.000 1.138 2 L CA -0.172 54.692 54.840 0.039 0.000 0.832 2 L CB 0.742 42.840 42.059 0.066 0.000 1.124 2 L HN 0.818 nan 8.230 nan 0.000 0.454 3 S N 1.722 117.430 115.700 0.013 0.000 2.693 3 S HA 0.522 4.994 4.470 0.003 0.000 0.276 3 S C 1.001 175.601 174.600 -0.001 0.000 1.192 3 S CA -0.256 57.947 58.200 0.004 0.000 0.994 3 S CB 1.667 64.868 63.200 0.002 0.000 1.012 3 S HN 0.658 nan 8.310 nan 0.000 0.550 4 A N 0.939 123.756 122.820 -0.005 0.000 1.972 4 A HA 0.007 4.329 4.320 0.003 0.000 0.219 4 A C 2.160 179.736 177.584 -0.014 0.000 1.169 4 A CA 2.019 54.050 52.037 -0.010 0.000 0.635 4 A CB -1.817 17.178 19.000 -0.009 0.000 0.810 4 A HN 0.856 nan 8.150 nan 0.000 0.446 5 T N 0.152 114.700 114.554 -0.011 0.000 2.684 5 T HA -0.145 4.207 4.350 0.003 0.000 0.267 5 T C 1.612 176.302 174.700 -0.015 0.000 1.036 5 T CA 1.586 63.679 62.100 -0.012 0.000 1.148 5 T CB -0.421 68.441 68.868 -0.010 0.000 0.863 5 T HN 0.463 nan 8.240 nan 0.000 0.436 6 D N 0.990 121.384 120.400 -0.010 0.000 2.104 6 D HA -0.079 4.563 4.640 0.003 0.000 0.194 6 D C 2.222 178.503 176.300 -0.032 0.000 0.994 6 D CA 1.175 55.171 54.000 -0.007 0.000 0.830 6 D CB -0.143 40.666 40.800 0.015 0.000 0.959 6 D HN 0.416 nan 8.370 nan 0.000 0.452 7 K N 0.667 121.045 120.400 -0.037 0.000 2.057 7 K HA -0.058 4.264 4.320 0.003 0.000 0.207 7 K C 2.188 178.743 176.600 -0.076 0.000 1.049 7 K CA 1.180 57.424 56.287 -0.073 0.000 0.931 7 K CB -0.123 32.347 32.500 -0.050 0.000 0.714 7 K HN 0.017 nan 8.250 nan 0.000 0.440 8 A N 1.718 124.511 122.820 -0.046 0.000 1.978 8 A HA -0.182 4.140 4.320 0.003 0.000 0.220 8 A C 2.044 179.606 177.584 -0.036 0.000 1.170 8 A CA 1.361 53.376 52.037 -0.037 0.000 0.636 8 A CB -0.359 18.627 19.000 -0.024 0.000 0.810 8 A HN 0.221 nan 8.150 nan 0.000 0.448 9 R N -0.908 119.571 120.500 -0.035 0.000 2.093 9 R HA -0.006 4.336 4.340 0.003 0.000 0.224 9 R C 1.975 178.259 176.300 -0.027 0.000 1.101 9 R CA 1.230 57.316 56.100 -0.024 0.000 0.979 9 R CB -0.447 29.843 30.300 -0.016 0.000 0.877 9 R HN 0.381 nan 8.270 nan 0.000 0.441 10 V N 1.749 121.618 119.914 -0.076 0.000 2.427 10 V HA -0.235 3.887 4.120 0.003 0.000 0.248 10 V C 2.063 178.105 176.094 -0.087 0.000 1.051 10 V CA 1.693 63.910 62.300 -0.139 0.000 1.048 10 V CB -0.381 31.194 31.823 -0.414 0.000 0.666 10 V HN 0.289 nan 8.190 nan 0.000 0.456 11 K N 0.423 120.773 120.400 -0.083 0.000 2.057 11 K HA -0.109 4.213 4.320 0.003 0.000 0.207 11 K C 2.344 178.953 176.600 0.016 0.000 1.049 11 K CA 1.480 57.752 56.287 -0.025 0.000 0.931 11 K CB -0.424 32.053 32.500 -0.038 0.000 0.714 11 K HN 0.465 nan 8.250 nan 0.000 0.440 12 A N 1.480 124.297 122.820 -0.005 0.000 1.902 12 A HA -0.159 4.163 4.320 0.003 0.000 0.217 12 A C 2.135 179.708 177.584 -0.019 0.000 1.181 12 A CA 1.157 53.187 52.037 -0.012 0.000 0.623 12 A CB -0.560 18.432 19.000 -0.014 0.000 0.818 12 A HN 0.220 nan 8.150 nan 0.000 0.443 13 L N -1.042 120.190 121.223 0.014 0.000 1.976 13 L HA -0.160 4.182 4.340 0.003 0.000 0.209 13 L C 2.375 179.232 176.870 -0.021 0.000 1.071 13 L CA 2.170 57.019 54.840 0.014 0.000 0.746 13 L CB -0.671 41.459 42.059 0.119 0.000 0.890 13 L HN 0.675 nan 8.230 nan 0.000 0.432 14 W N 0.645 121.874 121.300 -0.119 0.000 2.304 14 W HA -0.327 4.336 4.660 0.004 0.000 0.315 14 W C 2.084 178.527 176.519 -0.127 0.000 1.233 14 W CA 2.214 59.487 57.345 -0.119 0.000 1.261 14 W CB -0.308 29.082 29.460 -0.117 0.000 1.150 14 W HN 0.348 nan 8.180 nan 0.000 0.494 15 D N -0.134 120.226 120.400 -0.065 0.000 2.149 15 D HA -0.248 4.394 4.640 0.003 0.000 0.198 15 D C 2.013 178.164 176.300 -0.248 0.000 0.990 15 D CA 2.026 55.944 54.000 -0.137 0.000 0.839 15 D CB -0.099 40.669 40.800 -0.054 0.000 0.948 15 D HN -0.038 nan 8.370 nan 0.000 0.460 16 K N 0.828 121.059 120.400 -0.283 0.000 2.103 16 K HA -0.021 4.301 4.320 0.003 0.000 0.204 16 K C 1.821 178.038 176.600 -0.637 0.000 1.052 16 K CA 0.916 56.975 56.287 -0.380 0.000 0.945 16 K CB -0.244 32.046 32.500 -0.351 0.000 0.722 16 K HN 0.386 nan 8.250 nan 0.000 0.443 17 I N -1.665 118.451 120.570 -0.757 0.000 3.603 17 I HA 0.145 4.317 4.170 0.003 0.000 0.297 17 I C 0.480 176.219 176.117 -0.631 0.000 1.269 17 I CA -0.377 60.415 61.300 -0.847 0.000 1.361 17 I CB -0.230 37.371 38.000 -0.664 0.000 1.063 17 I HN 0.069 nan 8.210 nan 0.000 0.448 18 E N 1.514 121.254 120.200 -0.767 0.000 2.485 18 E HA 0.198 4.550 4.350 0.003 0.000 0.266 18 E C 1.421 177.812 176.600 -0.349 0.000 1.137 18 E CA 1.808 57.791 56.400 -0.696 0.000 1.010 18 E CB 0.220 29.590 29.700 -0.551 0.000 0.986 18 E HN 0.507 nan 8.360 nan 0.000 0.460 19 G N 2.782 111.439 108.800 -0.240 0.000 4.039 19 G HA2 -0.356 3.606 3.960 0.003 0.000 0.220 19 G HA3 -0.356 3.606 3.960 0.003 0.000 0.220 19 G C 1.017 175.849 174.900 -0.113 0.000 1.391 19 G CA 0.449 45.472 45.100 -0.128 0.000 0.920 19 G HN 0.518 nan 8.290 nan 0.000 0.599 20 K N 2.114 122.446 120.400 -0.113 0.000 2.515 20 K HA 0.094 4.416 4.320 0.003 0.000 0.196 20 K C 2.745 179.252 176.600 -0.156 0.000 1.038 20 K CA 1.480 57.711 56.287 -0.093 0.000 0.967 20 K CB -0.460 32.052 32.500 0.020 0.000 0.780 20 K HN 0.812 nan 8.250 nan 0.000 0.483 21 S N 0.939 116.525 115.700 -0.188 0.000 2.359 21 S HA -0.230 4.242 4.470 0.003 0.000 0.223 21 S C 2.230 176.788 174.600 -0.069 0.000 1.039 21 S CA 1.419 59.533 58.200 -0.144 0.000 1.042 21 S CB -0.448 62.682 63.200 -0.116 0.000 0.915 21 S HN 0.274 nan 8.310 nan 0.000 0.439 22 A N 2.356 125.142 122.820 -0.055 0.000 1.927 22 A HA -0.231 4.091 4.320 0.003 0.000 0.220 22 A C 2.159 179.706 177.584 -0.062 0.000 1.185 22 A CA 1.968 53.982 52.037 -0.039 0.000 0.639 22 A CB -0.867 18.113 19.000 -0.032 0.000 0.820 22 A HN 0.858 nan 8.150 nan 0.000 0.451 23 E N -0.363 119.772 120.200 -0.109 0.000 2.170 23 E HA 0.040 4.392 4.350 0.003 0.000 0.191 23 E C 1.904 178.378 176.600 -0.210 0.000 0.981 23 E CA 0.657 56.975 56.400 -0.137 0.000 0.830 23 E CB -0.261 29.346 29.700 -0.156 0.000 0.775 23 E HN 0.619 nan 8.360 nan 0.000 0.470 24 L N 1.000 122.057 121.223 -0.276 0.000 2.056 24 L HA -0.065 4.277 4.340 0.003 0.000 0.207 24 L C 2.614 179.428 176.870 -0.095 0.000 1.078 24 L CA 1.328 56.003 54.840 -0.276 0.000 0.749 24 L CB -0.650 41.275 42.059 -0.223 0.000 0.901 24 L HN 0.245 nan 8.230 nan 0.000 0.433 25 G N -0.533 108.245 108.800 -0.037 0.000 2.402 25 G HA2 -0.197 3.765 3.960 0.003 0.000 0.216 25 G HA3 -0.197 3.765 3.960 0.003 0.000 0.216 25 G C 1.788 176.695 174.900 0.012 0.000 1.162 25 G CA 0.738 45.846 45.100 0.014 0.000 0.777 25 G HN 0.444 nan 8.290 nan 0.000 0.539 26 A N 0.718 123.533 122.820 -0.009 0.000 1.908 26 A HA -0.048 4.274 4.320 0.003 0.000 0.218 26 A C 2.227 179.817 177.584 0.010 0.000 1.181 26 A CA 1.919 53.957 52.037 0.002 0.000 0.627 26 A CB -0.349 18.643 19.000 -0.014 0.000 0.818 26 A HN 0.314 nan 8.150 nan 0.000 0.445 27 E N -0.225 119.974 120.200 -0.002 0.000 2.031 27 E HA -0.152 4.200 4.350 0.003 0.000 0.193 27 E C 2.467 179.087 176.600 0.033 0.000 0.994 27 E CA 1.220 57.634 56.400 0.024 0.000 0.800 27 E CB -0.533 29.188 29.700 0.033 0.000 0.752 27 E HN 0.551 nan 8.360 nan 0.000 0.447 28 A N 1.485 124.318 122.820 0.022 0.000 1.865 28 A HA -0.199 4.123 4.320 0.003 0.000 0.217 28 A C 2.257 179.873 177.584 0.054 0.000 1.191 28 A CA 1.566 53.623 52.037 0.033 0.000 0.623 28 A CB -0.779 18.239 19.000 0.030 0.000 0.826 28 A HN 0.243 nan 8.150 nan 0.000 0.444 29 L N 0.142 121.398 121.223 0.056 0.000 2.017 29 L HA -0.012 4.330 4.340 0.003 0.000 0.208 29 L C 2.435 179.330 176.870 0.041 0.000 1.073 29 L CA 2.431 57.304 54.840 0.056 0.000 0.745 29 L CB -1.244 40.864 42.059 0.083 0.000 0.894 29 L HN 0.318 nan 8.230 nan 0.000 0.432 30 G N -0.895 107.931 108.800 0.043 0.000 2.450 30 G HA2 -0.261 3.701 3.960 0.003 0.000 0.220 30 G HA3 -0.261 3.701 3.960 0.003 0.000 0.220 30 G C 1.767 176.702 174.900 0.059 0.000 1.130 30 G CA 0.785 45.910 45.100 0.042 0.000 0.760 30 G HN 0.416 nan 8.290 nan 0.000 0.557 31 R N -0.867 119.677 120.500 0.074 0.000 2.161 31 R HA 0.252 4.594 4.340 0.003 0.000 0.213 31 R C 2.470 178.876 176.300 0.177 0.000 1.055 31 R CA 0.729 56.889 56.100 0.101 0.000 0.996 31 R CB -0.281 30.073 30.300 0.090 0.000 0.901 31 R HN 0.408 nan 8.270 nan 0.000 0.456 32 M N 0.567 120.280 119.600 0.189 0.000 2.099 32 M HA -0.150 4.332 4.480 0.003 0.000 0.262 32 M C 1.429 177.895 176.300 0.276 0.000 1.067 32 M CA 1.549 57.022 55.300 0.288 0.000 1.124 32 M CB 0.099 32.793 32.600 0.156 0.000 1.353 32 M HN 0.056 nan 8.290 nan 0.000 0.410 33 L N -0.039 121.273 121.223 0.150 0.000 2.046 33 L HA -0.150 4.192 4.340 0.003 0.000 0.208 33 L C 2.394 179.337 176.870 0.122 0.000 1.077 33 L CA 1.350 56.263 54.840 0.122 0.000 0.747 33 L CB -1.351 40.737 42.059 0.048 0.000 0.896 33 L HN 0.195 nan 8.230 nan 0.000 0.432 34 V N -1.694 118.279 119.914 0.098 0.000 2.407 34 V HA -0.151 3.971 4.120 0.003 0.000 0.245 34 V C 2.271 178.381 176.094 0.026 0.000 1.041 34 V CA 1.663 63.998 62.300 0.059 0.000 1.040 34 V CB -0.339 31.510 31.823 0.042 0.000 0.671 34 V HN 0.397 nan 8.190 nan 0.000 0.455 35 S N -1.110 114.608 115.700 0.031 0.000 2.478 35 S HA 0.199 4.671 4.470 0.003 0.000 0.222 35 S C 0.424 174.776 174.600 -0.412 0.000 1.008 35 S CA 0.491 58.579 58.200 -0.188 0.000 0.928 35 S CB -0.022 63.045 63.200 -0.222 0.000 0.781 35 S HN 0.504 nan 8.310 nan 0.000 0.518 36 F N 0.864 120.858 119.950 0.072 0.000 2.660 36 F HA 0.388 4.918 4.527 0.005 0.000 0.352 36 F C -2.381 173.467 175.800 0.080 0.000 1.257 36 F CA -2.228 55.818 58.000 0.075 0.000 1.200 36 F CB 1.156 40.209 39.000 0.088 0.000 1.473 36 F HN -0.067 nan 8.300 nan 0.000 0.561 37 P HA -0.241 nan 4.420 nan 0.000 0.220 37 P C 1.415 178.802 177.300 0.144 0.000 1.144 37 P CA 1.435 64.614 63.100 0.130 0.000 0.800 37 P CB 0.038 31.781 31.700 0.071 0.000 0.772 38 Q N -0.548 119.352 119.800 0.166 0.000 2.291 38 Q HA -0.131 4.211 4.340 0.003 0.000 0.206 38 Q C 1.550 177.672 176.000 0.203 0.000 0.976 38 Q CA 1.912 57.802 55.803 0.146 0.000 0.875 38 Q CB -1.478 27.346 28.738 0.142 0.000 0.927 38 Q HN 0.282 nan 8.270 nan 0.000 0.450 39 T N -1.417 113.298 114.554 0.268 0.000 3.043 39 T HA 0.068 4.420 4.350 0.003 0.000 0.263 39 T C 1.512 176.488 174.700 0.459 0.000 1.094 39 T CA 0.545 62.878 62.100 0.389 0.000 1.127 39 T CB 0.003 69.056 68.868 0.309 0.000 0.905 39 T HN 0.273 nan 8.240 nan 0.000 0.490 40 K N 1.483 122.060 120.400 0.294 0.000 2.281 40 K HA 0.022 4.344 4.320 0.003 0.000 0.203 40 K C 2.226 178.916 176.600 0.149 0.000 1.046 40 K CA 1.454 57.897 56.287 0.259 0.000 0.938 40 K CB -0.699 31.889 32.500 0.148 0.000 0.737 40 K HN 0.680 nan 8.250 nan 0.000 0.458 41 I N -2.351 118.229 120.570 0.017 0.000 2.567 41 I HA -0.241 3.931 4.170 0.003 0.000 0.257 41 I C 1.179 177.052 176.117 -0.407 0.000 1.184 41 I CA 1.362 62.531 61.300 -0.219 0.000 1.451 41 I CB -0.409 37.386 38.000 -0.342 0.000 1.089 41 I HN 0.014 nan 8.210 nan 0.000 0.441 42 Y N 0.172 120.334 120.300 -0.230 0.000 2.511 42 Y HA 0.214 4.765 4.550 0.001 0.000 0.279 42 Y C 0.842 176.137 175.900 -1.008 0.000 1.157 42 Y CA 0.402 58.143 58.100 -0.598 0.000 1.300 42 Y CB -0.043 37.970 38.460 -0.746 0.000 1.052 42 Y HN 0.113 nan 8.280 nan 0.000 0.529 43 F N -1.832 117.953 119.950 -0.275 0.000 2.814 43 F HA 0.178 4.705 4.527 -0.000 0.000 0.326 43 F C 1.708 177.290 175.800 -0.364 0.000 1.159 43 F CA -0.371 57.271 58.000 -0.598 0.000 1.234 43 F CB -0.155 38.401 39.000 -0.739 0.000 1.016 43 F HN -0.094 nan 8.300 nan 0.000 0.510 44 S N -0.987 114.645 115.700 -0.115 0.000 2.469 44 S HA -0.183 4.289 4.470 0.003 0.000 0.238 44 S C 1.512 176.111 174.600 -0.002 0.000 0.998 44 S CA 1.221 59.400 58.200 -0.036 0.000 0.957 44 S CB -0.233 62.931 63.200 -0.062 0.000 0.764 44 S HN 0.383 nan 8.310 nan 0.000 0.514 45 E N 0.437 120.609 120.200 -0.045 0.000 2.208 45 E HA 0.068 4.420 4.350 0.003 0.000 0.193 45 E C 0.126 176.871 176.600 0.242 0.000 0.988 45 E CA 0.309 56.743 56.400 0.057 0.000 0.828 45 E CB -0.115 29.606 29.700 0.035 0.000 0.763 45 E HN 0.602 nan 8.360 nan 0.000 0.478 46 W N 1.119 122.457 121.300 0.063 0.000 2.137 46 W HA 0.321 4.984 4.660 0.006 0.000 0.344 46 W C 1.509 178.053 176.519 0.041 0.000 1.286 46 W CA -0.432 56.947 57.345 0.057 0.000 1.240 46 W CB -0.095 29.411 29.460 0.077 0.000 1.141 46 W HN 0.023 nan 8.180 nan 0.000 0.579 47 G N 1.501 110.442 108.800 0.236 0.000 2.679 47 G HA2 -0.035 3.927 3.960 0.003 0.000 0.185 47 G HA3 -0.035 3.927 3.960 0.003 0.000 0.185 47 G C -0.205 174.759 174.900 0.106 0.000 1.656 47 G CA -0.227 44.951 45.100 0.130 0.000 0.892 47 G HN 0.427 nan 8.290 nan 0.000 0.389 48 Q N 1.071 120.910 119.800 0.065 0.000 2.375 48 Q HA 0.114 4.456 4.340 0.003 0.000 0.344 48 Q C -0.781 175.258 176.000 0.065 0.000 1.169 48 Q CA 0.553 56.385 55.803 0.048 0.000 1.035 48 Q CB 0.045 28.798 28.738 0.024 0.000 1.222 48 Q HN 0.400 nan 8.270 nan 0.000 0.412 49 D N 1.412 121.845 120.400 0.055 0.000 2.358 49 D HA 0.117 4.759 4.640 0.003 0.000 0.258 49 D C -0.622 175.718 176.300 0.066 0.000 1.223 49 D CA -0.364 53.676 54.000 0.066 0.000 0.886 49 D CB 0.293 41.126 40.800 0.056 0.000 1.120 49 D HN 0.261 nan 8.370 nan 0.000 0.482 50 L N 2.991 124.270 121.223 0.094 0.000 2.951 50 L HA 0.100 4.442 4.340 0.003 0.000 0.293 50 L C 1.204 178.113 176.870 0.064 0.000 1.040 50 L CA 0.958 55.857 54.840 0.098 0.000 1.005 50 L CB -1.248 40.894 42.059 0.137 0.000 1.470 50 L HN 0.482 nan 8.230 nan 0.000 0.446 51 G N 3.120 111.949 108.800 0.049 0.000 2.721 51 G HA2 0.596 4.558 3.960 0.003 0.000 0.296 51 G HA3 0.596 4.558 3.960 0.003 0.000 0.296 51 G C -2.506 172.410 174.900 0.026 0.000 1.383 51 G CA -0.594 44.528 45.100 0.036 0.000 0.788 51 G HN 0.253 nan 8.290 nan 0.000 0.500 52 P HA 0.008 nan 4.420 nan 0.000 0.223 52 P C 1.408 178.709 177.300 0.003 0.000 1.151 52 P CA 1.018 64.127 63.100 0.014 0.000 0.787 52 P CB 0.269 31.981 31.700 0.021 0.000 0.788 53 Q N -0.763 119.039 119.800 0.004 0.000 2.311 53 Q HA -0.016 4.326 4.340 0.003 0.000 0.203 53 Q C 1.007 176.999 176.000 -0.013 0.000 0.954 53 Q CA 0.828 56.629 55.803 -0.003 0.000 0.885 53 Q CB -0.737 28.002 28.738 0.002 0.000 0.963 53 Q HN 0.253 nan 8.270 nan 0.000 0.471 54 T N -0.389 114.157 114.554 -0.014 0.000 2.907 54 T HA 0.106 4.458 4.350 0.003 0.000 0.298 54 T C -1.678 172.981 174.700 -0.069 0.000 1.017 54 T CA -1.845 60.236 62.100 -0.031 0.000 1.118 54 T CB 1.127 69.987 68.868 -0.014 0.000 0.948 54 T HN -0.108 nan 8.240 nan 0.000 0.531 55 P HA -0.129 nan 4.420 nan 0.000 0.215 55 P C 1.247 178.428 177.300 -0.198 0.000 1.157 55 P CA 1.229 64.261 63.100 -0.114 0.000 0.863 55 P CB 0.164 31.806 31.700 -0.097 0.000 0.787 56 Q N 0.050 119.657 119.800 -0.321 0.000 2.077 56 Q HA -0.122 4.220 4.340 0.003 0.000 0.206 56 Q C 2.363 177.953 176.000 -0.683 0.000 0.989 56 Q CA 1.786 57.195 55.803 -0.656 0.000 0.853 56 Q CB -1.463 26.612 28.738 -1.104 0.000 0.907 56 Q HN 0.119 nan 8.270 nan 0.000 0.418 57 V N 1.155 120.816 119.914 -0.423 0.000 2.323 57 V HA -0.244 3.878 4.120 0.003 0.000 0.244 57 V C 2.320 178.377 176.094 -0.062 0.000 1.041 57 V CA 2.085 64.284 62.300 -0.167 0.000 1.025 57 V CB -0.846 30.970 31.823 -0.012 0.000 0.656 57 V HN 0.448 nan 8.190 nan 0.000 0.451 58 R N 0.766 121.222 120.500 -0.073 0.000 2.120 58 R HA -0.168 4.174 4.340 0.003 0.000 0.234 58 R C 1.814 178.093 176.300 -0.034 0.000 1.123 58 R CA 2.029 58.105 56.100 -0.039 0.000 0.975 58 R CB -0.574 29.703 30.300 -0.039 0.000 0.866 58 R HN 0.528 nan 8.270 nan 0.000 0.446 59 N N 0.086 118.749 118.700 -0.062 0.000 2.290 59 N HA -0.137 4.605 4.740 0.003 0.000 0.179 59 N C 1.464 176.987 175.510 0.021 0.000 1.016 59 N CA 0.973 54.002 53.050 -0.035 0.000 0.871 59 N CB -0.209 38.240 38.487 -0.064 0.000 0.987 59 N HN 0.376 nan 8.380 nan 0.000 0.431 60 H N 0.438 119.460 119.070 -0.081 0.000 2.524 60 H HA 0.061 4.618 4.556 0.002 0.000 0.282 60 H C 1.923 177.300 175.328 0.081 0.000 1.016 60 H CA 1.212 57.290 56.048 0.049 0.000 1.270 60 H CB -0.298 29.564 29.762 0.166 0.000 1.394 60 H HN 0.211 nan 8.280 nan 0.000 0.568 61 G N -0.184 108.659 108.800 0.072 0.000 2.433 61 G HA2 -0.264 3.698 3.960 0.003 0.000 0.216 61 G HA3 -0.264 3.698 3.960 0.003 0.000 0.216 61 G C 1.908 176.811 174.900 0.005 0.000 1.186 61 G CA 0.753 45.874 45.100 0.035 0.000 0.779 61 G HN 0.521 nan 8.290 nan 0.000 0.543 62 A N -0.027 122.791 122.820 -0.002 0.000 1.972 62 A HA 0.103 4.425 4.320 0.003 0.000 0.219 62 A C 2.594 180.177 177.584 -0.002 0.000 1.169 62 A CA 1.739 53.779 52.037 0.004 0.000 0.635 62 A CB -0.533 18.467 19.000 0.001 0.000 0.810 62 A HN 0.256 nan 8.150 nan 0.000 0.446 63 V N 0.398 120.280 119.914 -0.053 0.000 2.261 63 V HA -0.288 3.834 4.120 0.003 0.000 0.246 63 V C 2.443 178.479 176.094 -0.096 0.000 1.047 63 V CA 2.146 64.387 62.300 -0.098 0.000 1.015 63 V CB -0.649 31.042 31.823 -0.220 0.000 0.642 63 V HN 0.595 nan 8.190 nan 0.000 0.446 64 I N -0.787 119.704 120.570 -0.131 0.000 2.127 64 I HA -0.284 3.888 4.170 0.003 0.000 0.241 64 I C 2.545 178.672 176.117 0.018 0.000 1.075 64 I CA 1.510 62.782 61.300 -0.047 0.000 1.334 64 I CB -0.449 37.552 38.000 0.002 0.000 1.040 64 I HN 0.270 nan 8.210 nan 0.000 0.405 65 M N 0.403 120.046 119.600 0.071 0.000 2.358 65 M HA -0.150 4.332 4.480 0.003 0.000 0.264 65 M C 2.441 178.876 176.300 0.224 0.000 1.064 65 M CA 1.534 56.952 55.300 0.196 0.000 1.093 65 M CB -1.224 31.516 32.600 0.234 0.000 1.401 65 M HN 0.326 nan 8.290 nan 0.000 0.440 66 A N -0.124 122.769 122.820 0.121 0.000 1.898 66 A HA 0.131 4.453 4.320 0.003 0.000 0.214 66 A C 2.405 180.018 177.584 0.050 0.000 1.183 66 A CA 1.567 53.671 52.037 0.111 0.000 0.622 66 A CB -0.695 18.343 19.000 0.063 0.000 0.824 66 A HN 0.441 nan 8.150 nan 0.000 0.444 67 A N -0.397 122.428 122.820 0.009 0.000 1.930 67 A HA 0.026 4.348 4.320 0.003 0.000 0.217 67 A C 2.170 179.702 177.584 -0.087 0.000 1.175 67 A CA 1.739 53.758 52.037 -0.030 0.000 0.627 67 A CB -0.829 18.155 19.000 -0.028 0.000 0.815 67 A HN 0.377 nan 8.150 nan 0.000 0.443 68 V N -0.081 119.765 119.914 -0.113 0.000 2.427 68 V HA -0.144 3.978 4.120 0.003 0.000 0.248 68 V C 2.783 178.563 176.094 -0.523 0.000 1.051 68 V CA 1.777 63.929 62.300 -0.246 0.000 1.048 68 V CB -1.441 30.253 31.823 -0.214 0.000 0.666 68 V HN 0.594 nan 8.190 nan 0.000 0.456 69 G N 0.865 109.402 108.800 -0.438 0.000 2.422 69 G HA2 -0.315 3.647 3.960 0.003 0.000 0.218 69 G HA3 -0.315 3.647 3.960 0.003 0.000 0.218 69 G C 1.559 176.305 174.900 -0.256 0.000 1.146 69 G CA 1.162 45.985 45.100 -0.461 0.000 0.769 69 G HN 0.635 nan 8.290 nan 0.000 0.547 70 K N 0.604 120.933 120.400 -0.118 0.000 2.155 70 K HA 0.349 4.671 4.320 0.003 0.000 0.203 70 K C 2.500 179.048 176.600 -0.087 0.000 1.052 70 K CA 1.410 57.656 56.287 -0.068 0.000 0.948 70 K CB -0.349 32.132 32.500 -0.032 0.000 0.728 70 K HN 0.129 nan 8.250 nan 0.000 0.448 71 A N 1.072 123.831 122.820 -0.101 0.000 1.930 71 A HA -0.046 4.276 4.320 0.003 0.000 0.217 71 A C 2.303 179.902 177.584 0.025 0.000 1.175 71 A CA 1.528 53.553 52.037 -0.021 0.000 0.627 71 A CB -0.727 18.265 19.000 -0.015 0.000 0.815 71 A HN 0.148 nan 8.150 nan 0.000 0.443 72 V N -0.041 119.795 119.914 -0.130 0.000 2.332 72 V HA -0.237 3.885 4.120 0.003 0.000 0.248 72 V C 2.475 178.464 176.094 -0.175 0.000 1.055 72 V CA 2.384 64.496 62.300 -0.313 0.000 1.038 72 V CB -0.595 30.857 31.823 -0.618 0.000 0.651 72 V HN 0.479 nan 8.190 nan 0.000 0.450 73 K N 0.988 121.314 120.400 -0.124 0.000 2.362 73 K HA -0.042 4.280 4.320 0.003 0.000 0.200 73 K C 1.470 178.047 176.600 -0.039 0.000 1.046 73 K CA 1.089 57.342 56.287 -0.057 0.000 0.952 73 K CB -0.129 32.354 32.500 -0.027 0.000 0.753 73 K HN 0.658 nan 8.250 nan 0.000 0.466 74 S N -0.807 114.873 115.700 -0.034 0.000 2.661 74 S HA 0.194 4.666 4.470 0.003 0.000 0.245 74 S C 1.055 175.653 174.600 -0.002 0.000 1.117 74 S CA -0.561 57.628 58.200 -0.019 0.000 1.091 74 S CB -0.353 62.835 63.200 -0.020 0.000 0.887 74 S HN 0.210 nan 8.310 nan 0.000 0.491 75 I N 1.575 122.142 120.570 -0.005 0.000 2.623 75 I HA -0.186 3.986 4.170 0.003 0.000 0.261 75 I C 0.718 176.849 176.117 0.022 0.000 1.204 75 I CA 1.373 62.690 61.300 0.027 0.000 1.444 75 I CB 0.091 38.064 38.000 -0.045 0.000 1.094 75 I HN 0.283 nan 8.210 nan 0.000 0.451 76 D N 0.505 120.905 120.400 0.001 0.000 2.349 76 D HA 0.001 4.643 4.640 0.003 0.000 0.215 76 D C 0.168 176.466 176.300 -0.003 0.000 1.016 76 D CA 0.555 54.554 54.000 -0.002 0.000 0.870 76 D CB -0.049 40.746 40.800 -0.008 0.000 0.917 76 D HN 0.272 nan 8.370 nan 0.000 0.524 77 N N 0.207 118.904 118.700 -0.005 0.000 2.805 77 N HA 0.070 4.812 4.740 0.003 0.000 0.216 77 N C 0.637 176.133 175.510 -0.023 0.000 1.447 77 N CA -0.039 53.002 53.050 -0.015 0.000 0.785 77 N CB 0.005 38.482 38.487 -0.017 0.000 1.458 77 N HN -0.167 nan 8.380 nan 0.000 0.547 78 L N -0.319 120.889 121.223 -0.026 0.000 2.131 78 L HA -0.093 4.249 4.340 0.003 0.000 0.210 78 L C 1.776 178.603 176.870 -0.073 0.000 1.092 78 L CA 0.993 55.801 54.840 -0.053 0.000 0.759 78 L CB -0.338 41.675 42.059 -0.075 0.000 0.903 78 L HN 0.236 nan 8.230 nan 0.000 0.435 79 V N 0.549 120.425 119.914 -0.063 0.000 2.220 79 V HA -0.235 3.887 4.120 0.003 0.000 0.246 79 V C 2.691 178.751 176.094 -0.057 0.000 1.049 79 V CA 2.216 64.477 62.300 -0.066 0.000 1.003 79 V CB -1.557 30.236 31.823 -0.050 0.000 0.634 79 V HN 0.532 nan 8.190 nan 0.000 0.444 80 G N 0.018 108.792 108.800 -0.043 0.000 2.440 80 G HA2 -0.165 3.797 3.960 0.003 0.000 0.218 80 G HA3 -0.165 3.797 3.960 0.003 0.000 0.218 80 G C 1.526 176.404 174.900 -0.038 0.000 1.154 80 G CA 0.964 46.042 45.100 -0.037 0.000 0.767 80 G HN 0.660 nan 8.290 nan 0.000 0.552 81 G N -0.367 108.409 108.800 -0.039 0.000 2.744 81 G HA2 0.134 4.096 3.960 0.003 0.000 0.211 81 G HA3 0.134 4.096 3.960 0.003 0.000 0.211 81 G C 1.135 176.005 174.900 -0.049 0.000 1.143 81 G CA 0.157 45.234 45.100 -0.038 0.000 0.788 81 G HN 0.344 nan 8.290 nan 0.000 0.534 82 L N 1.269 122.453 121.223 -0.065 0.000 2.906 82 L HA 0.131 4.473 4.340 0.003 0.000 0.255 82 L C 2.512 179.340 176.870 -0.071 0.000 1.166 82 L CA 0.930 55.721 54.840 -0.081 0.000 0.977 82 L CB -0.071 41.911 42.059 -0.129 0.000 1.313 82 L HN 0.342 nan 8.230 nan 0.000 0.549 83 S N -0.625 115.040 115.700 -0.058 0.000 2.420 83 S HA -0.239 4.233 4.470 0.003 0.000 0.237 83 S C 1.727 176.306 174.600 -0.035 0.000 1.023 83 S CA 1.065 59.233 58.200 -0.053 0.000 0.991 83 S CB -0.067 63.104 63.200 -0.049 0.000 0.792 83 S HN 0.337 nan 8.310 nan 0.000 0.488 84 Q N 0.900 120.689 119.800 -0.019 0.000 2.187 84 Q HA 0.257 4.599 4.340 0.003 0.000 0.199 84 Q C 2.122 178.144 176.000 0.037 0.000 0.957 84 Q CA 0.879 56.684 55.803 0.004 0.000 0.857 84 Q CB -0.415 28.328 28.738 0.008 0.000 0.929 84 Q HN 0.626 nan 8.270 nan 0.000 0.453 85 L N -0.196 121.050 121.223 0.039 0.000 2.156 85 L HA -0.104 4.238 4.340 0.003 0.000 0.208 85 L C 2.444 179.415 176.870 0.168 0.000 1.095 85 L CA 1.047 55.963 54.840 0.127 0.000 0.770 85 L CB -0.347 41.738 42.059 0.044 0.000 0.914 85 L HN 0.158 nan 8.230 nan 0.000 0.439 86 S N -0.229 115.480 115.700 0.015 0.000 2.355 86 S HA -0.240 4.232 4.470 0.003 0.000 0.222 86 S C 1.925 176.538 174.600 0.023 0.000 1.031 86 S CA 1.497 59.675 58.200 -0.036 0.000 0.993 86 S CB -0.074 63.063 63.200 -0.104 0.000 0.859 86 S HN 0.428 nan 8.310 nan 0.000 0.453 87 E N -0.035 120.183 120.200 0.030 0.000 2.110 87 E HA -0.167 4.185 4.350 0.003 0.000 0.193 87 E C 2.107 178.787 176.600 0.134 0.000 0.988 87 E CA 1.301 57.742 56.400 0.068 0.000 0.804 87 E CB -0.228 29.477 29.700 0.008 0.000 0.745 87 E HN 0.512 nan 8.360 nan 0.000 0.458 88 L N 0.295 121.577 121.223 0.098 0.000 1.994 88 L HA -0.164 4.178 4.340 0.003 0.000 0.208 88 L C 1.964 178.835 176.870 0.002 0.000 1.071 88 L CA 2.110 56.978 54.840 0.047 0.000 0.745 88 L CB -0.525 41.540 42.059 0.011 0.000 0.892 88 L HN 0.140 nan 8.230 nan 0.000 0.431 89 H N -0.717 118.374 119.070 0.035 0.000 2.307 89 H HA 0.139 4.697 4.556 0.003 0.000 0.303 89 H C 2.106 177.450 175.328 0.026 0.000 1.073 89 H CA 1.602 57.675 56.048 0.042 0.000 1.338 89 H CB -0.358 29.455 29.762 0.085 0.000 1.389 89 H HN 0.481 nan 8.280 nan 0.000 0.503 90 A N -0.596 122.255 122.820 0.053 0.000 1.970 90 A HA -0.040 4.282 4.320 0.003 0.000 0.216 90 A C 1.830 179.507 177.584 0.156 0.000 1.170 90 A CA 1.009 52.952 52.037 -0.157 0.000 0.645 90 A CB -0.353 18.245 19.000 -0.671 0.000 0.816 90 A HN 0.377 nan 8.150 nan 0.000 0.447 91 F N -0.454 119.503 119.950 0.012 0.000 2.399 91 F HA 0.218 4.746 4.527 0.002 0.000 0.282 91 F C 2.100 177.919 175.800 0.033 0.000 1.027 91 F CA 1.297 59.321 58.000 0.040 0.000 1.333 91 F CB -0.003 39.007 39.000 0.017 0.000 1.132 91 F HN 0.090 nan 8.300 nan 0.000 0.590 92 K N -0.125 120.353 120.400 0.129 0.000 1.984 92 K HA -0.102 4.220 4.320 0.003 0.000 0.209 92 K C 1.694 178.270 176.600 -0.041 0.000 1.046 92 K CA 1.487 57.791 56.287 0.029 0.000 0.934 92 K CB -0.224 32.309 32.500 0.056 0.000 0.717 92 K HN 0.164 nan 8.250 nan 0.000 0.438 93 L N 1.046 122.249 121.223 -0.032 0.000 2.446 93 L HA 0.120 4.462 4.340 0.003 0.000 0.219 93 L C 0.287 177.172 176.870 0.024 0.000 1.116 93 L CA 0.843 55.660 54.840 -0.038 0.000 0.844 93 L CB -0.656 41.349 42.059 -0.091 0.000 0.970 93 L HN 0.269 nan 8.230 nan 0.000 0.457 94 R N -0.348 120.185 120.500 0.055 0.000 3.336 94 R HA -0.124 4.218 4.340 0.003 0.000 0.260 94 R C -0.438 175.975 176.300 0.189 0.000 1.032 94 R CA 0.158 56.328 56.100 0.116 0.000 0.693 94 R CB -2.783 27.529 30.300 0.021 0.000 1.134 94 R HN 0.060 nan 8.270 nan 0.000 0.433 95 V N 1.133 121.154 119.914 0.179 0.000 2.655 95 V HA 0.004 4.126 4.120 0.003 0.000 0.300 95 V C 1.343 177.430 176.094 -0.012 0.000 1.044 95 V CA -0.210 62.086 62.300 -0.007 0.000 1.095 95 V CB 1.055 32.765 31.823 -0.187 0.000 0.952 95 V HN 0.169 nan 8.190 nan 0.000 0.485 96 D N 7.577 127.916 120.400 -0.101 0.000 2.401 96 D HA 0.078 4.720 4.640 0.003 0.000 0.254 96 D C -1.134 174.947 176.300 -0.365 0.000 1.192 96 D CA -1.532 52.377 54.000 -0.152 0.000 0.885 96 D CB 1.877 42.648 40.800 -0.048 0.000 1.147 96 D HN 0.294 nan 8.370 nan 0.000 0.478 97 P HA -0.205 nan 4.420 nan 0.000 0.217 97 P C 1.041 178.160 177.300 -0.302 0.000 1.148 97 P CA 1.104 64.027 63.100 -0.294 0.000 0.828 97 P CB 0.079 31.794 31.700 0.025 0.000 0.783 98 A N 0.105 122.806 122.820 -0.198 0.000 2.139 98 A HA -0.195 4.127 4.320 0.003 0.000 0.221 98 A C 2.035 179.525 177.584 -0.156 0.000 1.159 98 A CA 1.543 53.506 52.037 -0.123 0.000 0.662 98 A CB -1.103 17.848 19.000 -0.082 0.000 0.796 98 A HN 0.201 nan 8.150 nan 0.000 0.463 99 N N -1.014 117.511 118.700 -0.292 0.000 2.416 99 N HA -0.009 4.733 4.740 0.003 0.000 0.177 99 N C 0.956 176.359 175.510 -0.178 0.000 1.036 99 N CA 0.667 53.562 53.050 -0.258 0.000 0.901 99 N CB -0.370 37.922 38.487 -0.325 0.000 0.976 99 N HN 0.453 nan 8.380 nan 0.000 0.444 100 F N 2.254 122.166 119.950 -0.064 0.000 2.202 100 F HA -0.083 4.442 4.527 -0.003 0.000 0.301 100 F C 2.057 177.817 175.800 -0.067 0.000 1.082 100 F CA 0.819 58.778 58.000 -0.070 0.000 1.313 100 F CB -0.298 38.664 39.000 -0.063 0.000 1.024 100 F HN -0.074 nan 8.300 nan 0.000 0.495 101 K N 0.518 120.977 120.400 0.098 0.000 2.097 101 K HA -0.078 4.244 4.320 0.003 0.000 0.206 101 K C 2.221 178.805 176.600 -0.027 0.000 1.049 101 K CA 1.180 57.489 56.287 0.036 0.000 0.933 101 K CB -1.030 31.472 32.500 0.003 0.000 0.717 101 K HN 0.309 nan 8.250 nan 0.000 0.442 102 I N 0.700 121.190 120.570 -0.133 0.000 2.202 102 I HA -0.250 3.922 4.170 0.003 0.000 0.242 102 I C 2.325 178.354 176.117 -0.146 0.000 1.091 102 I CA 0.678 61.785 61.300 -0.320 0.000 1.368 102 I CB -0.309 37.379 38.000 -0.519 0.000 1.058 102 I HN -0.009 nan 8.210 nan 0.000 0.410 103 L N 1.315 122.514 121.223 -0.039 0.000 2.046 103 L HA -0.161 4.181 4.340 0.003 0.000 0.208 103 L C 2.623 179.516 176.870 0.038 0.000 1.077 103 L CA 2.113 56.968 54.840 0.026 0.000 0.747 103 L CB -0.875 41.231 42.059 0.079 0.000 0.896 103 L HN 0.206 nan 8.230 nan 0.000 0.432 104 A N -1.100 121.753 122.820 0.054 0.000 1.873 104 A HA -0.365 3.957 4.320 0.003 0.000 0.218 104 A C 2.315 179.956 177.584 0.096 0.000 1.193 104 A CA 2.130 54.208 52.037 0.068 0.000 0.629 104 A CB -1.201 17.843 19.000 0.075 0.000 0.826 104 A HN 0.744 nan 8.150 nan 0.000 0.447 105 H N 0.461 119.544 119.070 0.021 0.000 2.319 105 H HA -0.107 4.456 4.556 0.012 0.000 0.299 105 H C 1.948 177.308 175.328 0.054 0.000 1.092 105 H CA 2.189 58.264 56.048 0.046 0.000 1.302 105 H CB -0.301 29.474 29.762 0.021 0.000 1.373 105 H HN 0.477 nan 8.280 nan 0.000 0.497 106 N N -0.033 118.569 118.700 -0.163 0.000 2.223 106 N HA -0.116 4.626 4.740 0.003 0.000 0.185 106 N C 2.070 177.518 175.510 -0.103 0.000 1.016 106 N CA 1.395 54.349 53.050 -0.159 0.000 0.863 106 N CB 0.079 38.574 38.487 0.013 0.000 0.983 106 N HN 0.442 nan 8.380 nan 0.000 0.429 107 I N 1.231 121.774 120.570 -0.046 0.000 2.193 107 I HA -0.191 3.981 4.170 0.003 0.000 0.240 107 I C 2.198 178.272 176.117 -0.072 0.000 1.084 107 I CA 0.850 62.141 61.300 -0.015 0.000 1.365 107 I CB -0.162 37.864 38.000 0.043 0.000 1.064 107 I HN 0.010 nan 8.210 nan 0.000 0.410 108 I N 0.603 121.125 120.570 -0.082 0.000 2.264 108 I HA -0.326 3.846 4.170 0.003 0.000 0.248 108 I C 2.565 178.478 176.117 -0.340 0.000 1.111 108 I CA 1.372 62.545 61.300 -0.211 0.000 1.382 108 I CB -0.220 37.769 38.000 -0.018 0.000 1.060 108 I HN 0.316 nan 8.210 nan 0.000 0.418 109 L N 0.320 121.392 121.223 -0.252 0.000 2.046 109 L HA -0.209 4.133 4.340 0.003 0.000 0.208 109 L C 2.550 179.331 176.870 -0.148 0.000 1.077 109 L CA 1.370 56.075 54.840 -0.225 0.000 0.747 109 L CB -0.065 41.816 42.059 -0.297 0.000 0.896 109 L HN 0.009 nan 8.230 nan 0.000 0.432 110 V N 0.329 120.187 119.914 -0.093 0.000 2.343 110 V HA -0.320 3.802 4.120 0.003 0.000 0.247 110 V C 2.368 178.499 176.094 0.061 0.000 1.051 110 V CA 2.008 64.329 62.300 0.035 0.000 1.036 110 V CB -0.350 31.483 31.823 0.017 0.000 0.654 110 V HN 0.372 nan 8.190 nan 0.000 0.451 111 I N 1.104 121.618 120.570 -0.093 0.000 2.127 111 I HA -0.272 3.900 4.170 0.003 0.000 0.241 111 I C 2.762 178.788 176.117 -0.152 0.000 1.075 111 I CA 2.040 63.286 61.300 -0.091 0.000 1.334 111 I CB -0.616 37.217 38.000 -0.278 0.000 1.040 111 I HN 0.494 nan 8.210 nan 0.000 0.405 112 S N 0.664 116.106 115.700 -0.429 0.000 2.400 112 S HA -0.262 4.210 4.470 0.003 0.000 0.232 112 S C 2.074 176.627 174.600 -0.078 0.000 1.025 112 S CA 1.341 59.405 58.200 -0.227 0.000 0.993 112 S CB -0.615 62.465 63.200 -0.200 0.000 0.808 112 S HN 0.455 nan 8.310 nan 0.000 0.478 113 M N -0.802 118.742 119.600 -0.092 0.000 2.394 113 M HA 0.097 4.579 4.480 0.003 0.000 0.264 113 M C 1.198 177.325 176.300 -0.288 0.000 1.073 113 M CA 1.277 56.493 55.300 -0.139 0.000 1.111 113 M CB -0.001 32.535 32.600 -0.105 0.000 1.401 113 M HN 0.401 nan 8.290 nan 0.000 0.448 114 Y N -1.716 118.411 120.300 -0.289 0.000 2.500 114 Y HA 0.151 4.702 4.550 0.002 0.000 0.284 114 Y C 0.117 175.519 175.900 -0.830 0.000 1.118 114 Y CA 0.609 58.363 58.100 -0.577 0.000 1.241 114 Y CB 0.648 38.675 38.460 -0.720 0.000 1.171 114 Y HN -0.011 nan 8.280 nan 0.000 0.540 115 F N 1.062 121.071 119.950 0.098 0.000 2.523 115 F HA 0.364 4.893 4.527 0.002 0.000 0.322 115 F C -1.865 173.988 175.800 0.089 0.000 1.361 115 F CA -2.918 55.127 58.000 0.074 0.000 1.151 115 F CB 0.501 39.544 39.000 0.071 0.000 1.391 115 F HN -0.117 nan 8.300 nan 0.000 0.566 116 P HA -0.118 nan 4.420 nan 0.000 0.216 116 P C 1.776 179.177 177.300 0.167 0.000 1.153 116 P CA 1.607 64.790 63.100 0.137 0.000 0.848 116 P CB 0.323 32.052 31.700 0.048 0.000 0.787 117 G N 0.145 109.029 108.800 0.140 0.000 2.448 117 G HA2 -0.204 3.758 3.960 0.003 0.000 0.219 117 G HA3 -0.204 3.758 3.960 0.003 0.000 0.219 117 G C 0.791 175.774 174.900 0.138 0.000 1.127 117 G CA 0.894 46.065 45.100 0.119 0.000 0.766 117 G HN 0.276 nan 8.290 nan 0.000 0.552 118 D N -1.211 119.307 120.400 0.197 0.000 2.354 118 D HA 0.089 4.731 4.640 0.003 0.000 0.209 118 D C 0.480 176.919 176.300 0.231 0.000 1.015 118 D CA -0.243 53.866 54.000 0.181 0.000 0.867 118 D CB 0.096 40.994 40.800 0.163 0.000 0.933 118 D HN 0.221 nan 8.370 nan 0.000 0.520 119 F N 2.599 122.611 119.950 0.103 0.000 2.871 119 F HA 0.178 4.705 4.527 -0.001 0.000 0.317 119 F C 0.631 176.487 175.800 0.092 0.000 1.193 119 F CA -0.783 57.273 58.000 0.093 0.000 1.311 119 F CB -0.984 38.065 39.000 0.081 0.000 1.380 119 F HN -0.223 nan 8.300 nan 0.000 0.557 120 T N -0.411 114.120 114.554 -0.039 0.000 2.734 120 T HA 0.092 4.444 4.350 0.003 0.000 0.314 120 T C -1.411 173.206 174.700 -0.138 0.000 1.057 120 T CA -1.199 60.871 62.100 -0.049 0.000 1.047 120 T CB 0.575 69.435 68.868 -0.013 0.000 0.991 120 T HN 0.073 nan 8.240 nan 0.000 0.540 121 P HA -0.154 nan 4.420 nan 0.000 0.216 121 P C 1.248 178.490 177.300 -0.097 0.000 1.154 121 P CA 1.405 64.474 63.100 -0.053 0.000 0.865 121 P CB -0.049 31.639 31.700 -0.020 0.000 0.789 122 E N -1.030 119.121 120.200 -0.083 0.000 2.107 122 E HA -0.089 4.263 4.350 0.003 0.000 0.191 122 E C 1.950 178.492 176.600 -0.095 0.000 0.982 122 E CA 0.761 57.116 56.400 -0.075 0.000 0.809 122 E CB -1.273 28.399 29.700 -0.047 0.000 0.756 122 E HN 0.050 nan 8.360 nan 0.000 0.459 123 V N 1.187 121.014 119.914 -0.144 0.000 2.307 123 V HA -0.292 3.830 4.120 0.003 0.000 0.245 123 V C 2.369 178.314 176.094 -0.248 0.000 1.045 123 V CA 2.189 64.391 62.300 -0.163 0.000 1.024 123 V CB -0.653 31.077 31.823 -0.156 0.000 0.651 123 V HN 0.457 nan 8.190 nan 0.000 0.449 124 H N -0.356 118.280 119.070 -0.723 0.000 2.390 124 H HA -0.240 4.316 4.556 0.001 0.000 0.298 124 H C 2.346 177.584 175.328 -0.149 0.000 1.106 124 H CA 1.971 57.591 56.048 -0.713 0.000 1.297 124 H CB 0.134 29.517 29.762 -0.631 0.000 1.375 124 H HN 0.395 nan 8.280 nan 0.000 0.509 125 L N -0.048 121.116 121.223 -0.098 0.000 1.994 125 L HA -0.172 4.170 4.340 0.003 0.000 0.208 125 L C 2.448 179.332 176.870 0.023 0.000 1.071 125 L CA 1.798 56.592 54.840 -0.076 0.000 0.745 125 L CB -0.364 41.645 42.059 -0.084 0.000 0.892 125 L HN 0.193 nan 8.230 nan 0.000 0.431 126 S N -0.582 115.136 115.700 0.030 0.000 2.356 126 S HA -0.159 4.313 4.470 0.003 0.000 0.223 126 S C 1.879 176.570 174.600 0.152 0.000 1.032 126 S CA 1.426 59.666 58.200 0.066 0.000 1.005 126 S CB -0.414 62.803 63.200 0.029 0.000 0.867 126 S HN 0.356 nan 8.310 nan 0.000 0.449 127 V N 2.047 122.082 119.914 0.202 0.000 2.490 127 V HA -0.188 3.934 4.120 0.003 0.000 0.250 127 V C 2.163 178.470 176.094 0.355 0.000 1.061 127 V CA 2.022 64.524 62.300 0.336 0.000 1.064 127 V CB -0.663 31.439 31.823 0.466 0.000 0.670 127 V HN 0.447 nan 8.190 nan 0.000 0.461 128 D N -0.180 120.401 120.400 0.303 0.000 2.149 128 D HA -0.127 4.515 4.640 0.003 0.000 0.201 128 D C 2.239 178.633 176.300 0.156 0.000 0.972 128 D CA 1.078 55.225 54.000 0.246 0.000 0.835 128 D CB -0.031 40.906 40.800 0.229 0.000 0.966 128 D HN 0.309 nan 8.370 nan 0.000 0.476 129 K N -0.750 119.734 120.400 0.140 0.000 2.097 129 K HA -0.109 4.213 4.320 0.003 0.000 0.205 129 K C 1.946 178.621 176.600 0.126 0.000 1.050 129 K CA 0.789 57.137 56.287 0.102 0.000 0.938 129 K CB -0.254 32.297 32.500 0.085 0.000 0.718 129 K HN 0.204 nan 8.250 nan 0.000 0.442 130 F N 1.893 121.853 119.950 0.016 0.000 2.084 130 F HA -0.122 4.410 4.527 0.008 0.000 0.296 130 F C 1.701 177.483 175.800 -0.030 0.000 1.111 130 F CA 1.248 59.240 58.000 -0.014 0.000 1.224 130 F CB -0.358 38.636 39.000 -0.010 0.000 0.991 130 F HN -0.140 nan 8.300 nan 0.000 0.471 131 L N 0.209 121.332 121.223 -0.167 0.000 2.079 131 L HA -0.207 4.135 4.340 0.003 0.000 0.210 131 L C 2.790 179.522 176.870 -0.230 0.000 1.081 131 L CA 1.186 55.852 54.840 -0.290 0.000 0.752 131 L CB -1.355 40.678 42.059 -0.043 0.000 0.896 131 L HN 0.307 nan 8.230 nan 0.000 0.433 132 A N -0.949 121.809 122.820 -0.103 0.000 1.930 132 A HA -0.205 4.117 4.320 0.003 0.000 0.217 132 A C 2.389 179.899 177.584 -0.124 0.000 1.175 132 A CA 1.706 53.700 52.037 -0.072 0.000 0.627 132 A CB -1.035 17.960 19.000 -0.009 0.000 0.815 132 A HN 0.516 nan 8.150 nan 0.000 0.443 133 C N -1.288 117.925 119.300 -0.146 0.000 2.440 133 C HA 0.007 4.469 4.460 0.003 0.000 0.278 133 C C 2.563 177.398 174.990 -0.259 0.000 1.295 133 C CA 0.908 59.836 59.018 -0.150 0.000 1.738 133 C CB -1.448 26.242 27.740 -0.084 0.000 1.987 133 C HN 0.714 nan 8.230 nan 0.000 0.492 134 L N 1.427 122.393 121.223 -0.428 0.000 1.989 134 L HA -0.142 4.200 4.340 0.003 0.000 0.211 134 L C 2.697 179.288 176.870 -0.465 0.000 1.071 134 L CA 2.098 56.639 54.840 -0.499 0.000 0.749 134 L CB -0.523 41.127 42.059 -0.682 0.000 0.890 134 L HN 0.298 nan 8.230 nan 0.000 0.431 135 A N -0.381 122.160 122.820 -0.464 0.000 1.940 135 A HA -0.206 4.116 4.320 0.003 0.000 0.219 135 A C 2.190 179.520 177.584 -0.423 0.000 1.176 135 A CA 1.711 53.373 52.037 -0.625 0.000 0.631 135 A CB -0.847 17.953 19.000 -0.334 0.000 0.814 135 A HN 0.462 nan 8.150 nan 0.000 0.446 136 L N -0.816 120.267 121.223 -0.232 0.000 2.083 136 L HA -0.184 4.158 4.340 0.003 0.000 0.209 136 L C 2.961 179.740 176.870 -0.152 0.000 1.083 136 L CA 2.083 56.846 54.840 -0.128 0.000 0.752 136 L CB -1.494 40.515 42.059 -0.084 0.000 0.899 136 L HN 0.479 nan 8.230 nan 0.000 0.433 137 A N -0.893 121.802 122.820 -0.209 0.000 1.930 137 A HA -0.160 4.162 4.320 0.003 0.000 0.217 137 A C 2.151 179.597 177.584 -0.230 0.000 1.175 137 A CA 1.070 52.994 52.037 -0.189 0.000 0.627 137 A CB -0.442 18.442 19.000 -0.194 0.000 0.815 137 A HN 0.330 nan 8.150 nan 0.000 0.443 138 L N -0.173 120.833 121.223 -0.361 0.000 2.291 138 L HA 0.018 4.360 4.340 0.003 0.000 0.214 138 L C 2.177 178.824 176.870 -0.371 0.000 1.120 138 L CA 1.573 56.158 54.840 -0.424 0.000 0.799 138 L CB -0.220 41.387 42.059 -0.752 0.000 0.925 138 L HN 0.246 nan 8.230 nan 0.000 0.446 139 S N -1.278 114.257 115.700 -0.275 0.000 2.593 139 S HA -0.058 4.414 4.470 0.003 0.000 0.217 139 S C 1.665 176.209 174.600 -0.094 0.000 0.966 139 S CA 0.116 58.221 58.200 -0.158 0.000 0.914 139 S CB 0.040 63.400 63.200 0.266 0.000 0.776 139 S HN 0.328 nan 8.310 nan 0.000 0.523 140 E N 2.565 122.695 120.200 -0.116 0.000 2.118 140 E HA -0.111 4.241 4.350 0.003 0.000 0.195 140 E C 1.234 177.818 176.600 -0.026 0.000 0.992 140 E CA 1.272 57.641 56.400 -0.052 0.000 0.804 140 E CB 0.062 29.719 29.700 -0.072 0.000 0.741 140 E HN 0.041 nan 8.360 nan 0.000 0.458 141 K N -0.182 120.174 120.400 -0.074 0.000 2.469 141 K HA 0.025 4.347 4.320 0.003 0.000 0.201 141 K C 0.860 177.548 176.600 0.147 0.000 1.028 141 K CA -0.056 56.233 56.287 0.004 0.000 1.170 141 K CB -0.079 32.411 32.500 -0.016 0.000 0.874 141 K HN 0.248 nan 8.250 nan 0.000 0.507 142 Y N 1.551 121.940 120.300 0.149 0.000 2.133 142 Y HA -0.150 4.404 4.550 0.007 0.000 0.287 142 Y C 1.337 177.326 175.900 0.149 0.000 1.134 142 Y CA 1.104 59.296 58.100 0.153 0.000 1.133 142 Y CB 0.204 38.729 38.460 0.109 0.000 0.987 142 Y HN 0.124 nan 8.280 nan 0.000 0.502 143 R N 0.000 120.677 120.500 0.295 0.000 2.786 143 R HA 0.000 4.342 4.340 0.003 0.000 0.208 143 R CA 0.000 56.211 56.100 0.185 0.000 0.921 143 R CB 0.000 30.383 30.300 0.137 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535