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 1ji5_1_B DATA FIRST_RESID 4 DATA SEQUENCE QVIEVLNKQV ADWSVLFTKL HNFHWYVKGP QFFTLHEKFE ELYTESATHI DATA SEQUENCE DEIAERILAI GGKPVATMKE YLEISSIQEA AYGETAEGMV EAIMKDYEMM DATA SEQUENCE LVELKKGMEI AQNSDDEMTS DLLLGIYTEL EKHAWMLRAF LN 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.011 176.000 0.018 0.000 1.003 4 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 4 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 5 V N 0.966 120.891 119.914 0.019 0.000 2.488 5 V HA -0.102 4.016 4.120 -0.003 0.000 0.246 5 V C 2.199 178.310 176.094 0.028 0.000 1.046 5 V CA 1.500 63.814 62.300 0.023 0.000 1.053 5 V CB -0.404 31.431 31.823 0.021 0.000 0.679 5 V HN 0.665 nan 8.190 nan 0.000 0.458 6 I N 0.238 120.824 120.570 0.026 0.000 2.315 6 I HA -0.251 3.917 4.170 -0.003 0.000 0.251 6 I C 2.603 178.741 176.117 0.036 0.000 1.125 6 I CA 1.412 62.730 61.300 0.031 0.000 1.392 6 I CB -0.254 37.761 38.000 0.026 0.000 1.065 6 I HN 0.314 nan 8.210 nan 0.000 0.424 7 E N 0.503 120.721 120.200 0.031 0.000 2.107 7 E HA -0.100 4.248 4.350 -0.003 0.000 0.191 7 E C 2.209 178.830 176.600 0.035 0.000 0.982 7 E CA 0.815 57.234 56.400 0.032 0.000 0.809 7 E CB -0.149 29.566 29.700 0.024 0.000 0.756 7 E HN 0.251 nan 8.360 nan 0.000 0.459 8 V N 0.565 120.499 119.914 0.034 0.000 2.261 8 V HA -0.250 3.868 4.120 -0.003 0.000 0.246 8 V C 2.248 178.371 176.094 0.048 0.000 1.047 8 V CA 1.333 63.654 62.300 0.036 0.000 1.015 8 V CB -0.523 31.321 31.823 0.035 0.000 0.642 8 V HN 0.223 nan 8.190 nan 0.000 0.446 9 L N 0.528 121.784 121.223 0.055 0.000 2.012 9 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 9 L C 2.280 179.200 176.870 0.084 0.000 1.073 9 L CA 1.785 56.668 54.840 0.072 0.000 0.748 9 L CB -1.453 40.644 42.059 0.063 0.000 0.891 9 L HN 0.356 nan 8.230 nan 0.000 0.431 10 N N -0.521 118.224 118.700 0.075 0.000 2.289 10 N HA -0.206 4.532 4.740 -0.003 0.000 0.184 10 N C 1.867 177.435 175.510 0.096 0.000 1.016 10 N CA 0.856 53.962 53.050 0.094 0.000 0.872 10 N CB -0.028 38.507 38.487 0.080 0.000 0.973 10 N HN 0.407 nan 8.380 nan 0.000 0.433 11 K N 0.672 121.111 120.400 0.064 0.000 2.167 11 K HA -0.038 4.280 4.320 -0.003 0.000 0.203 11 K C 1.695 178.304 176.600 0.015 0.000 1.052 11 K CA 0.654 56.965 56.287 0.039 0.000 0.956 11 K CB 0.250 32.760 32.500 0.016 0.000 0.735 11 K HN 0.049 nan 8.250 nan 0.000 0.451 12 Q N 0.527 120.355 119.800 0.046 0.000 2.050 12 Q HA -0.132 4.207 4.340 -0.003 0.000 0.202 12 Q C 2.219 178.311 176.000 0.154 0.000 0.980 12 Q CA 1.345 57.195 55.803 0.078 0.000 0.840 12 Q CB -0.360 28.491 28.738 0.187 0.000 0.898 12 Q HN 0.164 nan 8.270 nan 0.000 0.424 13 V N 1.300 121.302 119.914 0.147 0.000 2.252 13 V HA -0.324 3.795 4.120 -0.003 0.000 0.249 13 V C 2.455 178.488 176.094 -0.102 0.000 1.056 13 V CA 2.084 64.442 62.300 0.097 0.000 1.022 13 V CB -1.294 30.606 31.823 0.129 0.000 0.641 13 V HN 0.367 nan 8.190 nan 0.000 0.445 14 A N -0.100 122.688 122.820 -0.053 0.000 1.865 14 A HA -0.279 4.039 4.320 -0.003 0.000 0.217 14 A C 2.033 179.512 177.584 -0.174 0.000 1.191 14 A CA 2.159 54.121 52.037 -0.126 0.000 0.623 14 A CB -0.764 18.321 19.000 0.143 0.000 0.826 14 A HN 0.567 nan 8.150 nan 0.000 0.444 15 D N -1.096 119.219 120.400 -0.142 0.000 2.092 15 D HA -0.199 4.440 4.640 -0.003 0.000 0.193 15 D C 1.789 177.942 176.300 -0.245 0.000 0.994 15 D CA 1.335 55.193 54.000 -0.238 0.000 0.828 15 D CB -0.535 40.042 40.800 -0.371 0.000 0.963 15 D HN 0.750 nan 8.370 nan 0.000 0.450 16 W N 1.436 122.688 121.300 -0.079 0.000 2.342 16 W HA -0.153 4.507 4.660 0.000 0.000 0.297 16 W C 2.875 179.350 176.519 -0.074 0.000 1.213 16 W CA 0.906 58.230 57.345 -0.036 0.000 1.251 16 W CB -0.286 29.172 29.460 -0.003 0.000 1.136 16 W HN -0.114 nan 8.180 nan 0.000 0.526 17 S N 0.177 115.850 115.700 -0.044 0.000 2.382 17 S HA -0.185 4.283 4.470 -0.003 0.000 0.228 17 S C 1.796 176.368 174.600 -0.046 0.000 1.027 17 S CA 1.530 59.601 58.200 -0.214 0.000 0.991 17 S CB -0.706 61.996 63.200 -0.831 0.000 0.823 17 S HN 0.060 nan 8.310 nan 0.000 0.469 18 V N 2.040 121.911 119.914 -0.072 0.000 2.307 18 V HA -0.110 4.008 4.120 -0.003 0.000 0.245 18 V C 2.294 178.372 176.094 -0.027 0.000 1.045 18 V CA 1.136 63.412 62.300 -0.040 0.000 1.024 18 V CB -0.726 31.055 31.823 -0.069 0.000 0.651 18 V HN 0.339 nan 8.190 nan 0.000 0.449 19 L N -0.543 120.677 121.223 -0.006 0.000 2.013 19 L HA -0.221 4.118 4.340 -0.003 0.000 0.212 19 L C 2.301 179.221 176.870 0.085 0.000 1.073 19 L CA 2.137 56.988 54.840 0.019 0.000 0.753 19 L CB -1.517 40.635 42.059 0.155 0.000 0.890 19 L HN 0.410 nan 8.230 nan 0.000 0.432 20 F N 0.643 120.621 119.950 0.047 0.000 2.063 20 F HA -0.349 4.175 4.527 -0.005 0.000 0.298 20 F C 2.431 178.193 175.800 -0.064 0.000 1.109 20 F CA 2.500 60.525 58.000 0.042 0.000 1.212 20 F CB -0.317 38.685 39.000 0.002 0.000 0.973 20 F HN 0.112 nan 8.300 nan 0.000 0.480 21 T N -0.057 114.497 114.554 -0.001 0.000 2.737 21 T HA -0.200 4.149 4.350 -0.003 0.000 0.265 21 T C 1.930 176.450 174.700 -0.300 0.000 1.038 21 T CA 1.487 63.465 62.100 -0.203 0.000 1.144 21 T CB -0.365 68.474 68.868 -0.047 0.000 0.866 21 T HN 0.228 nan 8.240 nan 0.000 0.434 22 K N 0.763 120.980 120.400 -0.304 0.000 2.103 22 K HA -0.007 4.311 4.320 -0.003 0.000 0.207 22 K C 2.128 178.223 176.600 -0.841 0.000 1.048 22 K CA 1.005 56.962 56.287 -0.550 0.000 0.930 22 K CB -0.277 31.903 32.500 -0.534 0.000 0.716 22 K HN 0.291 nan 8.250 nan 0.000 0.444 23 L N -0.427 120.456 121.223 -0.567 0.000 2.156 23 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 23 L C 2.088 178.698 176.870 -0.433 0.000 1.095 23 L CA 0.995 55.544 54.840 -0.484 0.000 0.770 23 L CB -0.334 41.643 42.059 -0.137 0.000 0.914 23 L HN 0.262 nan 8.230 nan 0.000 0.439 24 H N -0.766 117.848 119.070 -0.760 0.000 2.357 24 H HA -0.139 4.416 4.556 -0.003 0.000 0.301 24 H C 2.211 176.896 175.328 -1.072 0.000 1.082 24 H CA 1.555 56.877 56.048 -1.210 0.000 1.342 24 H CB -0.074 28.691 29.762 -1.662 0.000 1.389 24 H HN 0.230 nan 8.280 nan 0.000 0.511 25 N N 0.386 118.814 118.700 -0.453 0.000 2.018 25 N HA -0.189 4.549 4.740 -0.003 0.000 0.196 25 N C 1.512 177.175 175.510 0.255 0.000 1.043 25 N CA 1.478 54.564 53.050 0.061 0.000 0.856 25 N CB -0.244 38.250 38.487 0.012 0.000 1.042 25 N HN 0.163 nan 8.380 nan 0.000 0.423 26 F N 1.036 120.822 119.950 -0.273 0.000 2.171 26 F HA -0.095 4.430 4.527 -0.004 0.000 0.300 26 F C 2.572 178.269 175.800 -0.172 0.000 1.090 26 F CA 0.923 58.666 58.000 -0.428 0.000 1.293 26 F CB -1.629 36.625 39.000 -1.244 0.000 1.013 26 F HN 0.339 nan 8.300 nan 0.000 0.486 27 H N -0.916 118.107 119.070 -0.079 0.000 2.352 27 H HA -0.202 4.352 4.556 -0.003 0.000 0.299 27 H C 1.956 177.449 175.328 0.276 0.000 1.097 27 H CA 2.395 58.485 56.048 0.071 0.000 1.311 27 H CB -0.322 29.293 29.762 -0.245 0.000 1.377 27 H HN 0.077 nan 8.280 nan 0.000 0.504 28 W N -0.660 120.716 121.300 0.127 0.000 2.494 28 W HA -0.014 4.643 4.660 -0.004 0.000 0.286 28 W C 1.386 177.845 176.519 -0.099 0.000 1.218 28 W CA 0.476 57.786 57.345 -0.059 0.000 1.313 28 W CB -1.053 28.292 29.460 -0.191 0.000 1.105 28 W HN 0.285 nan 8.180 nan 0.000 0.561 29 Y N -0.390 120.136 120.300 0.377 0.000 2.466 29 Y HA 0.173 4.721 4.550 -0.002 0.000 0.272 29 Y C 1.231 177.252 175.900 0.201 0.000 1.169 29 Y CA -0.453 57.803 58.100 0.259 0.000 1.285 29 Y CB -0.732 37.864 38.460 0.226 0.000 1.078 29 Y HN -0.437 nan 8.280 nan 0.000 0.523 30 V N 2.085 122.216 119.914 0.362 0.000 2.872 30 V HA 0.073 4.191 4.120 -0.003 0.000 0.307 30 V C -0.160 176.149 176.094 0.359 0.000 1.072 30 V CA 0.072 62.565 62.300 0.322 0.000 1.148 30 V CB 0.614 32.670 31.823 0.388 0.000 0.954 30 V HN 0.308 nan 8.190 nan 0.000 0.490 31 K N 3.580 124.134 120.400 0.256 0.000 2.533 31 K HA 0.784 5.103 4.320 -0.003 0.000 0.272 31 K C -0.253 176.428 176.600 0.136 0.000 0.985 31 K CA -0.294 56.099 56.287 0.176 0.000 0.876 31 K CB 2.143 34.688 32.500 0.074 0.000 1.452 31 K HN 1.268 nan 8.250 nan 0.000 0.439 32 G N 0.672 109.515 108.800 0.071 0.000 2.434 32 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.671 32 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.671 32 G C -2.417 172.538 174.900 0.091 0.000 1.280 32 G CA -0.755 44.386 45.100 0.069 0.000 0.975 32 G HN 0.415 nan 8.290 nan 0.000 0.510 33 P HA 0.054 nan 4.420 nan 0.000 0.242 33 P C 0.646 178.038 177.300 0.152 0.000 1.197 33 P CA 0.979 64.145 63.100 0.111 0.000 0.765 33 P CB 0.361 32.110 31.700 0.081 0.000 0.936 34 Q N -1.804 118.091 119.800 0.158 0.000 2.219 34 Q HA 0.122 4.460 4.340 -0.003 0.000 0.209 34 Q C 1.321 177.387 176.000 0.109 0.000 0.854 34 Q CA -0.482 55.419 55.803 0.163 0.000 0.960 34 Q CB -0.428 28.447 28.738 0.228 0.000 1.116 34 Q HN 0.206 nan 8.270 nan 0.000 0.500 35 F N 1.417 121.345 119.950 -0.036 0.000 2.008 35 F HA -0.332 4.193 4.527 -0.002 0.000 0.297 35 F C 1.563 177.298 175.800 -0.109 0.000 1.156 35 F CA 1.777 59.685 58.000 -0.153 0.000 1.191 35 F CB -0.495 38.262 39.000 -0.406 0.000 0.955 35 F HN -0.007 nan 8.300 nan 0.000 0.497 36 F N 0.784 120.695 119.950 -0.064 0.000 2.063 36 F HA -0.273 4.252 4.527 -0.002 0.000 0.298 36 F C 3.032 178.731 175.800 -0.168 0.000 1.109 36 F CA 2.249 60.160 58.000 -0.149 0.000 1.212 36 F CB -1.741 37.302 39.000 0.072 0.000 0.973 36 F HN 0.256 nan 8.300 nan 0.000 0.480 37 T N -0.845 113.752 114.554 0.072 0.000 2.821 37 T HA -0.118 4.230 4.350 -0.003 0.000 0.267 37 T C 1.992 176.545 174.700 -0.244 0.000 1.046 37 T CA 1.145 63.208 62.100 -0.062 0.000 1.139 37 T CB -0.288 68.558 68.868 -0.036 0.000 0.871 37 T HN 0.047 nan 8.240 nan 0.000 0.454 38 L N 0.676 121.712 121.223 -0.311 0.000 2.179 38 L HA 0.135 4.473 4.340 -0.003 0.000 0.208 38 L C 2.457 179.001 176.870 -0.544 0.000 1.096 38 L CA 1.772 56.265 54.840 -0.580 0.000 0.779 38 L CB -1.731 40.045 42.059 -0.471 0.000 0.922 38 L HN 0.523 nan 8.230 nan 0.000 0.443 39 H N 0.352 119.138 119.070 -0.473 0.000 2.352 39 H HA -0.211 4.343 4.556 -0.003 0.000 0.299 39 H C 2.249 177.520 175.328 -0.095 0.000 1.097 39 H CA 2.346 58.172 56.048 -0.369 0.000 1.311 39 H CB 0.232 29.442 29.762 -0.920 0.000 1.377 39 H HN 0.414 nan 8.280 nan 0.000 0.504 40 E N -0.244 119.836 120.200 -0.199 0.000 2.015 40 E HA -0.203 4.145 4.350 -0.003 0.000 0.191 40 E C 2.188 178.605 176.600 -0.304 0.000 0.991 40 E CA 1.041 57.313 56.400 -0.214 0.000 0.802 40 E CB -0.043 29.582 29.700 -0.125 0.000 0.759 40 E HN 0.219 nan 8.360 nan 0.000 0.447 41 K N 0.167 120.343 120.400 -0.372 0.000 2.059 41 K HA -0.196 4.123 4.320 -0.003 0.000 0.212 41 K C 1.782 178.160 176.600 -0.369 0.000 1.050 41 K CA 1.800 57.840 56.287 -0.412 0.000 0.927 41 K CB -0.568 31.598 32.500 -0.556 0.000 0.714 41 K HN 0.130 nan 8.250 nan 0.000 0.447 42 F N 1.050 120.854 119.950 -0.244 0.000 2.126 42 F HA -0.115 4.410 4.527 -0.003 0.000 0.299 42 F C 2.361 177.814 175.800 -0.579 0.000 1.096 42 F CA 1.668 59.515 58.000 -0.255 0.000 1.255 42 F CB -0.945 38.009 39.000 -0.077 0.000 0.997 42 F HN 0.330 nan 8.300 nan 0.000 0.479 43 E N 0.436 120.230 120.200 -0.676 0.000 2.110 43 E HA -0.260 4.088 4.350 -0.003 0.000 0.193 43 E C 2.217 178.087 176.600 -1.217 0.000 0.988 43 E CA 1.363 56.788 56.400 -1.625 0.000 0.804 43 E CB -0.218 28.799 29.700 -1.138 0.000 0.745 43 E HN 0.571 nan 8.360 nan 0.000 0.458 44 E N -0.110 119.720 120.200 -0.616 0.000 2.051 44 E HA -0.218 4.130 4.350 -0.003 0.000 0.192 44 E C 1.976 178.390 176.600 -0.311 0.000 0.991 44 E CA 1.029 57.202 56.400 -0.378 0.000 0.799 44 E CB -0.016 29.540 29.700 -0.240 0.000 0.748 44 E HN 0.245 nan 8.360 nan 0.000 0.449 45 L N 0.940 122.002 121.223 -0.269 0.000 2.046 45 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 45 L C 2.512 179.368 176.870 -0.022 0.000 1.077 45 L CA 1.769 56.548 54.840 -0.102 0.000 0.747 45 L CB -1.515 40.547 42.059 0.004 0.000 0.896 45 L HN 0.452 nan 8.230 nan 0.000 0.432 46 Y N -2.583 117.644 120.300 -0.121 0.000 2.439 46 Y HA 0.006 4.555 4.550 -0.002 0.000 0.292 46 Y C 2.212 178.094 175.900 -0.031 0.000 1.130 46 Y CA 0.840 58.869 58.100 -0.119 0.000 1.254 46 Y CB -1.966 36.233 38.460 -0.434 0.000 1.000 46 Y HN -0.021 nan 8.280 nan 0.000 0.554 47 T N 0.650 115.161 114.554 -0.071 0.000 2.812 47 T HA -0.134 4.214 4.350 -0.003 0.000 0.264 47 T C 1.553 176.227 174.700 -0.045 0.000 1.042 47 T CA 1.709 63.813 62.100 0.007 0.000 1.140 47 T CB -0.159 68.611 68.868 -0.164 0.000 0.870 47 T HN 0.496 nan 8.240 nan 0.000 0.445 48 E N 1.214 121.341 120.200 -0.122 0.000 2.077 48 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 48 E C 2.604 178.945 176.600 -0.432 0.000 0.989 48 E CA 1.445 57.683 56.400 -0.270 0.000 0.800 48 E CB -0.156 29.454 29.700 -0.150 0.000 0.746 48 E HN 0.557 nan 8.360 nan 0.000 0.452 49 S N 1.256 116.897 115.700 -0.100 0.000 2.365 49 S HA -0.226 4.242 4.470 -0.003 0.000 0.225 49 S C 2.300 176.862 174.600 -0.064 0.000 1.039 49 S CA 1.285 59.487 58.200 0.003 0.000 1.033 49 S CB -0.420 63.057 63.200 0.462 0.000 0.887 49 S HN 0.288 nan 8.310 nan 0.000 0.447 50 A N 1.495 124.376 122.820 0.102 0.000 1.940 50 A HA -0.061 4.257 4.320 -0.003 0.000 0.219 50 A C 2.443 179.939 177.584 -0.146 0.000 1.176 50 A CA 2.258 54.303 52.037 0.014 0.000 0.631 50 A CB -1.778 17.315 19.000 0.155 0.000 0.814 50 A HN 0.634 nan 8.150 nan 0.000 0.446 51 T N -0.649 113.748 114.554 -0.262 0.000 2.674 51 T HA -0.148 4.201 4.350 -0.003 0.000 0.265 51 T C 1.827 176.312 174.700 -0.358 0.000 1.039 51 T CA 1.585 63.489 62.100 -0.327 0.000 1.150 51 T CB -0.508 68.097 68.868 -0.439 0.000 0.864 51 T HN 0.643 nan 8.240 nan 0.000 0.427 52 H N 1.018 119.847 119.070 -0.402 0.000 2.319 52 H HA 0.005 4.560 4.556 -0.001 0.000 0.299 52 H C 2.421 177.565 175.328 -0.306 0.000 1.092 52 H CA 1.143 56.876 56.048 -0.525 0.000 1.302 52 H CB -0.801 28.184 29.762 -1.294 0.000 1.373 52 H HN 0.349 nan 8.280 nan 0.000 0.497 53 I N 0.582 121.078 120.570 -0.123 0.000 2.185 53 I HA -0.302 3.866 4.170 -0.003 0.000 0.246 53 I C 2.304 178.400 176.117 -0.035 0.000 1.088 53 I CA 1.891 63.169 61.300 -0.037 0.000 1.347 53 I CB -0.234 37.717 38.000 -0.082 0.000 1.041 53 I HN 0.162 nan 8.210 nan 0.000 0.415 54 D N 0.316 120.676 120.400 -0.067 0.000 2.137 54 D HA -0.126 4.512 4.640 -0.003 0.000 0.202 54 D C 2.090 178.373 176.300 -0.028 0.000 0.970 54 D CA 0.996 54.969 54.000 -0.045 0.000 0.837 54 D CB 0.131 40.896 40.800 -0.058 0.000 0.981 54 D HN 0.315 nan 8.370 nan 0.000 0.475 55 E N 0.120 120.296 120.200 -0.040 0.000 2.031 55 E HA -0.158 4.190 4.350 -0.003 0.000 0.193 55 E C 2.366 178.971 176.600 0.008 0.000 0.994 55 E CA 0.848 57.236 56.400 -0.019 0.000 0.800 55 E CB -0.107 29.581 29.700 -0.020 0.000 0.752 55 E HN 0.371 nan 8.360 nan 0.000 0.447 56 I N 1.587 122.171 120.570 0.022 0.000 2.099 56 I HA -0.328 3.840 4.170 -0.003 0.000 0.239 56 I C 2.703 178.849 176.117 0.047 0.000 1.066 56 I CA 1.196 62.526 61.300 0.050 0.000 1.324 56 I CB -0.535 37.519 38.000 0.090 0.000 1.037 56 I HN 0.098 nan 8.210 nan 0.000 0.401 57 A N 0.623 123.470 122.820 0.045 0.000 1.873 57 A HA -0.267 4.051 4.320 -0.003 0.000 0.218 57 A C 2.187 179.790 177.584 0.031 0.000 1.193 57 A CA 2.074 54.139 52.037 0.046 0.000 0.629 57 A CB -0.784 18.242 19.000 0.043 0.000 0.826 57 A HN 0.521 nan 8.150 nan 0.000 0.447 58 E N -1.218 118.993 120.200 0.018 0.000 2.338 58 E HA -0.180 4.168 4.350 -0.003 0.000 0.197 58 E C 2.136 178.745 176.600 0.014 0.000 1.007 58 E CA 0.911 57.318 56.400 0.012 0.000 0.849 58 E CB -0.087 29.615 29.700 0.002 0.000 0.774 58 E HN 0.476 nan 8.360 nan 0.000 0.506 59 R N 2.113 122.625 120.500 0.020 0.000 2.055 59 R HA -0.073 4.265 4.340 -0.003 0.000 0.226 59 R C 2.333 178.647 176.300 0.023 0.000 1.135 59 R CA 1.231 57.343 56.100 0.021 0.000 0.959 59 R CB -0.813 29.503 30.300 0.027 0.000 0.854 59 R HN 0.325 nan 8.270 nan 0.000 0.431 60 I N -0.862 119.726 120.570 0.030 0.000 2.361 60 I HA -0.139 4.029 4.170 -0.003 0.000 0.251 60 I C 1.548 177.679 176.117 0.023 0.000 1.133 60 I CA 1.337 62.655 61.300 0.029 0.000 1.413 60 I CB -0.271 37.752 38.000 0.038 0.000 1.073 60 I HN 0.150 nan 8.210 nan 0.000 0.424 61 L N 1.948 123.184 121.223 0.022 0.000 2.141 61 L HA -0.004 4.334 4.340 -0.003 0.000 0.209 61 L C 2.626 179.503 176.870 0.013 0.000 1.094 61 L CA 1.982 56.832 54.840 0.017 0.000 0.763 61 L CB -0.894 41.174 42.059 0.015 0.000 0.908 61 L HN 0.394 nan 8.230 nan 0.000 0.437 62 A N -0.612 122.216 122.820 0.012 0.000 2.123 62 A HA 0.050 4.368 4.320 -0.003 0.000 0.214 62 A C 1.760 179.350 177.584 0.010 0.000 1.152 62 A CA 1.012 53.055 52.037 0.010 0.000 0.728 62 A CB -0.686 18.320 19.000 0.009 0.000 0.814 62 A HN 0.532 nan 8.150 nan 0.000 0.464 63 I N -4.956 115.622 120.570 0.012 0.000 3.856 63 I HA 0.538 4.706 4.170 -0.003 0.000 0.333 63 I C 0.929 177.053 176.117 0.011 0.000 1.525 63 I CA 0.293 61.600 61.300 0.012 0.000 1.173 63 I CB -0.268 37.740 38.000 0.014 0.000 1.175 63 I HN 0.232 nan 8.210 nan 0.000 0.424 64 G N 1.012 109.818 108.800 0.011 0.000 2.168 64 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.263 64 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.263 64 G C 0.532 175.438 174.900 0.011 0.000 0.977 64 G CA -0.000 45.105 45.100 0.010 0.000 0.659 64 G HN 0.865 nan 8.290 nan 0.000 0.533 65 G N -0.968 107.841 108.800 0.015 0.000 2.547 65 G HA2 0.609 4.567 3.960 -0.003 0.000 0.291 65 G HA3 0.609 4.567 3.960 -0.003 0.000 0.291 65 G C -0.459 174.451 174.900 0.017 0.000 1.211 65 G CA -0.566 44.545 45.100 0.017 0.000 0.950 65 G HN 0.283 nan 8.290 nan 0.000 0.504 66 K N 1.730 122.141 120.400 0.018 0.000 2.507 66 K HA 0.380 4.698 4.320 -0.003 0.000 0.253 66 K C -2.352 174.263 176.600 0.025 0.000 0.969 66 K CA -1.726 54.571 56.287 0.017 0.000 0.908 66 K CB 2.035 34.540 32.500 0.009 0.000 1.127 66 K HN 0.259 nan 8.250 nan 0.000 0.437 67 P HA -0.007 nan 4.420 nan 0.000 0.267 67 P C -0.027 177.305 177.300 0.053 0.000 1.205 67 P CA -0.502 62.632 63.100 0.056 0.000 0.765 67 P CB 0.679 32.417 31.700 0.062 0.000 0.828 68 V N 0.466 120.426 119.914 0.078 0.000 2.673 68 V HA 0.386 4.504 4.120 -0.003 0.000 0.303 68 V C 0.851 176.945 176.094 0.000 0.000 1.046 68 V CA 0.111 62.425 62.300 0.025 0.000 1.126 68 V CB -0.216 31.649 31.823 0.070 0.000 0.934 68 V HN 0.722 nan 8.190 nan 0.000 0.487 69 A N 3.395 126.119 122.820 -0.161 0.000 3.045 69 A HA 0.673 4.991 4.320 -0.003 0.000 0.244 69 A C 0.309 177.718 177.584 -0.292 0.000 0.917 69 A CA 0.253 52.196 52.037 -0.157 0.000 1.075 69 A CB 0.084 19.067 19.000 -0.028 0.000 1.202 69 A HN 1.524 nan 8.150 nan 0.000 0.486 70 T N -3.506 110.672 114.554 -0.626 0.000 2.956 70 T HA 0.497 4.845 4.350 -0.003 0.000 0.312 70 T C 0.911 175.215 174.700 -0.660 0.000 1.151 70 T CA -0.575 61.263 62.100 -0.437 0.000 1.024 70 T CB 1.090 69.806 68.868 -0.253 0.000 1.140 70 T HN 0.079 nan 8.240 nan 0.000 0.473 71 M N 1.284 120.740 119.600 -0.240 0.000 2.213 71 M HA -0.034 4.444 4.480 -0.003 0.000 0.263 71 M C 2.468 178.743 176.300 -0.043 0.000 1.062 71 M CA 1.516 56.820 55.300 0.007 0.000 1.105 71 M CB -0.380 32.279 32.600 0.100 0.000 1.385 71 M HN 0.814 nan 8.290 nan 0.000 0.417 72 K N 1.200 121.543 120.400 -0.095 0.000 2.001 72 K HA -0.231 4.087 4.320 -0.003 0.000 0.214 72 K C 1.625 178.184 176.600 -0.068 0.000 1.050 72 K CA 2.049 58.300 56.287 -0.060 0.000 0.934 72 K CB -0.113 32.347 32.500 -0.066 0.000 0.718 72 K HN 0.411 nan 8.250 nan 0.000 0.443 73 E N -0.395 119.712 120.200 -0.155 0.000 2.051 73 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 73 E C 2.116 178.706 176.600 -0.017 0.000 0.991 73 E CA 1.672 58.002 56.400 -0.118 0.000 0.799 73 E CB -0.334 29.253 29.700 -0.188 0.000 0.748 73 E HN 0.464 nan 8.360 nan 0.000 0.449 74 Y N 0.477 120.779 120.300 0.004 0.000 2.069 74 Y HA -0.290 4.259 4.550 -0.003 0.000 0.278 74 Y C 2.425 178.326 175.900 0.000 0.000 1.175 74 Y CA 0.199 58.301 58.100 0.004 0.000 1.134 74 Y CB -0.149 38.315 38.460 0.007 0.000 0.965 74 Y HN 0.083 nan 8.280 nan 0.000 0.498 75 L N 0.530 121.850 121.223 0.161 0.000 2.042 75 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 75 L C 2.280 179.184 176.870 0.056 0.000 1.076 75 L CA 1.918 56.812 54.840 0.088 0.000 0.749 75 L CB -1.113 40.984 42.059 0.064 0.000 0.893 75 L HN 0.427 nan 8.230 nan 0.000 0.432 76 E N -1.233 118.993 120.200 0.044 0.000 2.511 76 E HA -0.115 4.233 4.350 -0.003 0.000 0.196 76 E C 1.951 178.570 176.600 0.032 0.000 1.066 76 E CA 0.836 57.252 56.400 0.028 0.000 0.871 76 E CB -0.133 29.575 29.700 0.013 0.000 0.863 76 E HN 0.645 nan 8.360 nan 0.000 0.520 77 I N -0.691 119.909 120.570 0.051 0.000 4.338 77 I HA 0.121 4.289 4.170 -0.003 0.000 0.315 77 I C 0.698 176.838 176.117 0.037 0.000 1.262 77 I CA -0.217 61.111 61.300 0.046 0.000 1.298 77 I CB 0.970 39.007 38.000 0.061 0.000 1.257 77 I HN -0.031 nan 8.210 nan 0.000 0.444 78 S N 0.996 116.723 115.700 0.046 0.000 2.568 78 S HA 0.052 4.520 4.470 -0.003 0.000 0.282 78 S C 1.144 175.736 174.600 -0.014 0.000 1.338 78 S CA 0.439 58.642 58.200 0.004 0.000 1.045 78 S CB 0.719 63.917 63.200 -0.003 0.000 0.873 78 S HN 0.538 nan 8.310 nan 0.000 0.516 79 S N 3.921 119.597 115.700 -0.040 0.000 2.539 79 S HA 0.324 4.792 4.470 -0.003 0.000 0.221 79 S C 0.366 174.934 174.600 -0.053 0.000 0.987 79 S CA -0.574 57.603 58.200 -0.039 0.000 0.929 79 S CB -0.111 63.065 63.200 -0.040 0.000 0.832 79 S HN 0.610 nan 8.310 nan 0.000 0.492 80 I N 2.691 123.218 120.570 -0.072 0.000 2.441 80 I HA 0.310 4.479 4.170 -0.003 0.000 0.287 80 I C 0.411 176.491 176.117 -0.063 0.000 1.049 80 I CA -0.111 61.137 61.300 -0.086 0.000 1.381 80 I CB 0.712 38.636 38.000 -0.126 0.000 1.409 80 I HN 0.256 nan 8.210 nan 0.000 0.523 81 Q N 5.877 125.642 119.800 -0.057 0.000 2.324 81 Q HA 0.082 4.420 4.340 -0.003 0.000 0.257 81 Q C -0.048 175.920 176.000 -0.054 0.000 1.080 81 Q CA 0.193 55.972 55.803 -0.040 0.000 0.907 81 Q CB 0.199 28.921 28.738 -0.026 0.000 1.274 81 Q HN 0.407 nan 8.270 nan 0.000 0.434 82 E N 1.513 121.686 120.200 -0.046 0.000 2.458 82 E HA 0.033 4.381 4.350 -0.003 0.000 0.264 82 E C -0.607 175.951 176.600 -0.070 0.000 1.097 82 E CA 0.308 56.669 56.400 -0.064 0.000 0.973 82 E CB 0.454 30.139 29.700 -0.026 0.000 0.963 82 E HN 0.741 nan 8.360 nan 0.000 0.451 83 A N 2.010 124.754 122.820 -0.126 0.000 2.438 83 A HA 0.355 4.673 4.320 -0.003 0.000 0.280 83 A C 0.195 177.680 177.584 -0.166 0.000 1.160 83 A CA 0.154 52.124 52.037 -0.111 0.000 0.821 83 A CB 0.013 18.936 19.000 -0.129 0.000 1.101 83 A HN 0.572 nan 8.150 nan 0.000 0.515 84 A N 3.118 125.907 122.820 -0.053 0.000 2.406 84 A HA 0.527 4.845 4.320 -0.003 0.000 0.243 84 A C -0.142 177.402 177.584 -0.067 0.000 1.082 84 A CA 0.031 52.075 52.037 0.011 0.000 0.786 84 A CB -0.025 18.994 19.000 0.032 0.000 1.029 84 A HN 0.727 nan 8.150 nan 0.000 0.495 85 Y N -0.452 119.819 120.300 -0.048 0.000 2.344 85 Y HA 0.456 5.004 4.550 -0.003 0.000 0.330 85 Y C 1.730 177.555 175.900 -0.124 0.000 1.330 85 Y CA 0.381 58.407 58.100 -0.124 0.000 1.479 85 Y CB 0.423 38.762 38.460 -0.202 0.000 1.428 85 Y HN 1.185 nan 8.280 nan 0.000 0.544 86 G N 0.125 108.920 108.800 -0.009 0.000 2.155 86 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.257 86 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.257 86 G C 0.052 174.920 174.900 -0.053 0.000 0.983 86 G CA 0.298 45.380 45.100 -0.031 0.000 0.676 86 G HN 0.542 nan 8.290 nan 0.000 0.528 87 E N 0.460 120.596 120.200 -0.106 0.000 2.478 87 E HA 0.454 4.802 4.350 -0.003 0.000 0.262 87 E C 1.189 177.715 176.600 -0.123 0.000 1.243 87 E CA 0.962 57.271 56.400 -0.152 0.000 1.039 87 E CB 0.257 29.764 29.700 -0.321 0.000 0.983 87 E HN 0.256 nan 8.360 nan 0.000 0.479 88 T N 0.117 114.601 114.554 -0.118 0.000 2.912 88 T HA 0.408 4.756 4.350 -0.003 0.000 0.280 88 T C 1.110 175.771 174.700 -0.066 0.000 0.989 88 T CA -0.180 61.885 62.100 -0.059 0.000 0.995 88 T CB 1.448 70.296 68.868 -0.032 0.000 1.077 88 T HN 0.515 nan 8.240 nan 0.000 0.531 89 A N 1.222 124.052 122.820 0.016 0.000 1.877 89 A HA -0.115 4.204 4.320 -0.003 0.000 0.216 89 A C 2.141 179.785 177.584 0.100 0.000 1.186 89 A CA 1.270 53.357 52.037 0.084 0.000 0.620 89 A CB -0.490 18.590 19.000 0.132 0.000 0.822 89 A HN 0.836 nan 8.150 nan 0.000 0.443 90 E N -0.025 120.226 120.200 0.085 0.000 2.106 90 E HA -0.109 4.239 4.350 -0.003 0.000 0.192 90 E C 2.105 178.727 176.600 0.037 0.000 0.984 90 E CA 1.151 57.609 56.400 0.096 0.000 0.806 90 E CB -1.217 28.506 29.700 0.038 0.000 0.750 90 E HN 0.524 nan 8.360 nan 0.000 0.458 91 G N 1.652 110.435 108.800 -0.029 0.000 2.446 91 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.217 91 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.217 91 G C 1.752 176.563 174.900 -0.147 0.000 1.168 91 G CA 1.434 46.486 45.100 -0.080 0.000 0.771 91 G HN 0.151 nan 8.290 nan 0.000 0.551 92 M N -0.077 119.347 119.600 -0.294 0.000 2.086 92 M HA -0.063 4.415 4.480 -0.003 0.000 0.261 92 M C 2.693 178.989 176.300 -0.006 0.000 1.067 92 M CA 1.030 55.985 55.300 -0.575 0.000 1.116 92 M CB -0.415 31.624 32.600 -0.935 0.000 1.348 92 M HN 0.105 nan 8.290 nan 0.000 0.407 93 V N 0.315 120.313 119.914 0.139 0.000 2.295 93 V HA -0.278 3.840 4.120 -0.003 0.000 0.246 93 V C 2.225 178.378 176.094 0.097 0.000 1.049 93 V CA 2.264 64.671 62.300 0.178 0.000 1.024 93 V CB -0.861 31.082 31.823 0.200 0.000 0.648 93 V HN 0.525 nan 8.190 nan 0.000 0.447 94 E N 0.226 120.469 120.200 0.072 0.000 2.077 94 E HA -0.221 4.127 4.350 -0.003 0.000 0.193 94 E C 2.226 178.841 176.600 0.025 0.000 0.989 94 E CA 1.365 57.791 56.400 0.044 0.000 0.800 94 E CB -0.266 29.450 29.700 0.027 0.000 0.746 94 E HN 0.562 nan 8.360 nan 0.000 0.452 95 A N 1.870 124.710 122.820 0.032 0.000 1.851 95 A HA -0.190 4.128 4.320 -0.003 0.000 0.216 95 A C 2.260 179.855 177.584 0.018 0.000 1.195 95 A CA 1.871 53.943 52.037 0.059 0.000 0.622 95 A CB -0.856 18.236 19.000 0.153 0.000 0.831 95 A HN 0.568 nan 8.150 nan 0.000 0.444 96 I N -1.678 118.896 120.570 0.008 0.000 2.676 96 I HA -0.114 4.054 4.170 -0.003 0.000 0.259 96 I C 2.066 177.939 176.117 -0.406 0.000 1.194 96 I CA 2.023 63.174 61.300 -0.248 0.000 1.473 96 I CB -1.269 36.525 38.000 -0.343 0.000 1.096 96 I HN 0.482 nan 8.210 nan 0.000 0.443 97 M N 1.443 120.921 119.600 -0.203 0.000 2.117 97 M HA -0.239 4.239 4.480 -0.003 0.000 0.262 97 M C 2.226 178.508 176.300 -0.029 0.000 1.065 97 M CA 1.915 57.150 55.300 -0.108 0.000 1.114 97 M CB -0.079 32.522 32.600 0.003 0.000 1.361 97 M HN 0.143 nan 8.290 nan 0.000 0.408 98 K N 0.328 120.712 120.400 -0.026 0.000 2.057 98 K HA -0.151 4.167 4.320 -0.003 0.000 0.207 98 K C 1.560 178.154 176.600 -0.011 0.000 1.049 98 K CA 1.762 58.047 56.287 -0.003 0.000 0.931 98 K CB -0.170 32.328 32.500 -0.003 0.000 0.714 98 K HN 0.375 nan 8.250 nan 0.000 0.440 99 D N -0.060 120.308 120.400 -0.054 0.000 2.123 99 D HA -0.180 4.458 4.640 -0.003 0.000 0.196 99 D C 1.801 178.125 176.300 0.039 0.000 0.992 99 D CA 1.297 55.264 54.000 -0.055 0.000 0.833 99 D CB -0.236 40.490 40.800 -0.123 0.000 0.954 99 D HN 0.348 nan 8.370 nan 0.000 0.455 100 Y N 1.124 121.375 120.300 -0.081 0.000 2.145 100 Y HA -0.168 4.379 4.550 -0.004 0.000 0.286 100 Y C 2.563 178.407 175.900 -0.093 0.000 1.145 100 Y CA 0.628 58.680 58.100 -0.081 0.000 1.148 100 Y CB 0.044 38.503 38.460 -0.002 0.000 0.981 100 Y HN 0.040 nan 8.280 nan 0.000 0.507 101 E N 0.168 120.434 120.200 0.111 0.000 2.077 101 E HA -0.231 4.117 4.350 -0.003 0.000 0.193 101 E C 2.053 178.651 176.600 -0.004 0.000 0.989 101 E CA 1.352 57.770 56.400 0.031 0.000 0.800 101 E CB -0.187 29.539 29.700 0.043 0.000 0.746 101 E HN 0.512 nan 8.360 nan 0.000 0.452 102 M N -0.259 119.339 119.600 -0.003 0.000 2.460 102 M HA -0.086 4.392 4.480 -0.003 0.000 0.263 102 M C 2.169 178.444 176.300 -0.041 0.000 1.071 102 M CA 0.987 56.275 55.300 -0.019 0.000 1.096 102 M CB -0.013 32.571 32.600 -0.026 0.000 1.408 102 M HN 0.175 nan 8.290 nan 0.000 0.463 103 M N -0.183 119.378 119.600 -0.064 0.000 2.435 103 M HA -0.028 4.450 4.480 -0.003 0.000 0.265 103 M C 1.852 178.101 176.300 -0.086 0.000 1.104 103 M CA 0.732 55.969 55.300 -0.106 0.000 1.140 103 M CB 0.184 32.669 32.600 -0.191 0.000 1.372 103 M HN 0.271 nan 8.290 nan 0.000 0.456 104 L N -0.293 120.856 121.223 -0.124 0.000 2.012 104 L HA -0.209 4.129 4.340 -0.003 0.000 0.210 104 L C 2.537 179.444 176.870 0.061 0.000 1.073 104 L CA 1.479 56.191 54.840 -0.214 0.000 0.748 104 L CB -1.053 40.783 42.059 -0.373 0.000 0.891 104 L HN 0.292 nan 8.230 nan 0.000 0.431 105 V N -2.407 117.535 119.914 0.048 0.000 2.287 105 V HA -0.265 3.853 4.120 -0.003 0.000 0.248 105 V C 2.073 178.211 176.094 0.073 0.000 1.053 105 V CA 1.829 64.178 62.300 0.081 0.000 1.027 105 V CB -0.794 31.056 31.823 0.044 0.000 0.646 105 V HN 0.450 nan 8.190 nan 0.000 0.447 106 E N 0.148 120.369 120.200 0.035 0.000 2.209 106 E HA -0.141 4.207 4.350 -0.003 0.000 0.196 106 E C 2.192 178.824 176.600 0.054 0.000 0.993 106 E CA 1.672 58.087 56.400 0.026 0.000 0.819 106 E CB -0.217 29.476 29.700 -0.011 0.000 0.745 106 E HN 0.659 nan 8.360 nan 0.000 0.477 107 L N 0.690 121.970 121.223 0.094 0.000 2.044 107 L HA -0.170 4.168 4.340 -0.003 0.000 0.205 107 L C 2.381 179.339 176.870 0.148 0.000 1.075 107 L CA 1.118 56.046 54.840 0.148 0.000 0.747 107 L CB -0.220 41.987 42.059 0.247 0.000 0.903 107 L HN 0.000 nan 8.230 nan 0.000 0.435 108 K N 0.303 120.817 120.400 0.189 0.000 2.020 108 K HA -0.236 4.083 4.320 -0.003 0.000 0.212 108 K C 2.099 178.726 176.600 0.044 0.000 1.050 108 K CA 1.566 57.903 56.287 0.083 0.000 0.929 108 K CB -0.227 32.334 32.500 0.101 0.000 0.714 108 K HN 0.266 nan 8.250 nan 0.000 0.443 109 K N 0.150 120.583 120.400 0.053 0.000 2.032 109 K HA -0.143 4.175 4.320 -0.003 0.000 0.209 109 K C 2.375 178.992 176.600 0.029 0.000 1.048 109 K CA 1.473 57.780 56.287 0.033 0.000 0.927 109 K CB -0.417 32.102 32.500 0.031 0.000 0.712 109 K HN 0.329 nan 8.250 nan 0.000 0.441 110 G N 1.180 110.004 108.800 0.040 0.000 2.442 110 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.219 110 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.219 110 G C 1.459 176.376 174.900 0.028 0.000 1.141 110 G CA 0.800 45.922 45.100 0.037 0.000 0.763 110 G HN 0.167 nan 8.290 nan 0.000 0.554 111 M N -0.215 119.398 119.600 0.023 0.000 2.288 111 M HA 0.070 4.548 4.480 -0.003 0.000 0.266 111 M C 2.418 178.717 176.300 -0.002 0.000 1.072 111 M CA 0.661 55.964 55.300 0.005 0.000 1.132 111 M CB -0.127 32.462 32.600 -0.019 0.000 1.386 111 M HN 0.076 nan 8.290 nan 0.000 0.432 112 E N 1.125 121.324 120.200 -0.001 0.000 2.012 112 E HA -0.222 4.126 4.350 -0.003 0.000 0.197 112 E C 1.951 178.553 176.600 0.002 0.000 1.007 112 E CA 1.316 57.714 56.400 -0.002 0.000 0.816 112 E CB -0.549 29.152 29.700 0.002 0.000 0.762 112 E HN 0.446 nan 8.360 nan 0.000 0.451 113 I N 0.627 121.202 120.570 0.008 0.000 2.286 113 I HA -0.222 3.946 4.170 -0.003 0.000 0.248 113 I C 2.008 178.130 176.117 0.009 0.000 1.115 113 I CA 1.742 63.048 61.300 0.009 0.000 1.392 113 I CB -0.787 37.220 38.000 0.012 0.000 1.065 113 I HN -0.046 nan 8.210 nan 0.000 0.418 114 A N 0.846 123.672 122.820 0.010 0.000 1.877 114 A HA -0.258 4.060 4.320 -0.003 0.000 0.216 114 A C 2.223 179.810 177.584 0.005 0.000 1.186 114 A CA 1.825 53.868 52.037 0.010 0.000 0.620 114 A CB -0.762 18.245 19.000 0.012 0.000 0.822 114 A HN 0.655 nan 8.150 nan 0.000 0.443 115 Q N -0.387 119.414 119.800 0.001 0.000 2.084 115 Q HA -0.169 4.169 4.340 -0.003 0.000 0.202 115 Q C 1.907 177.906 176.000 -0.001 0.000 0.978 115 Q CA 1.663 57.465 55.803 -0.003 0.000 0.844 115 Q CB -0.292 28.442 28.738 -0.008 0.000 0.898 115 Q HN 0.796 nan 8.270 nan 0.000 0.426 116 N N -0.197 118.503 118.700 0.000 0.000 2.223 116 N HA -0.073 4.666 4.740 -0.003 0.000 0.185 116 N C 0.923 176.434 175.510 0.002 0.000 1.016 116 N CA 0.742 53.792 53.050 0.001 0.000 0.863 116 N CB 0.109 38.597 38.487 0.002 0.000 0.983 116 N HN -0.010 nan 8.380 nan 0.000 0.429 117 S N 0.573 116.276 115.700 0.004 0.000 2.660 117 S HA -0.001 4.467 4.470 -0.003 0.000 0.227 117 S C -0.215 174.387 174.600 0.004 0.000 0.948 117 S CA -0.132 58.071 58.200 0.005 0.000 0.948 117 S CB -0.119 63.085 63.200 0.007 0.000 0.779 117 S HN 0.326 nan 8.310 nan 0.000 0.487 118 D N 1.927 122.328 120.400 0.002 0.000 2.746 118 D HA -0.188 4.450 4.640 -0.003 0.000 0.241 118 D C -0.938 175.364 176.300 0.003 0.000 1.140 118 D CA 0.566 54.567 54.000 0.002 0.000 0.707 118 D CB -0.839 39.962 40.800 0.001 0.000 1.034 118 D HN 0.264 nan 8.370 nan 0.000 0.423 119 D N 0.459 120.861 120.400 0.003 0.000 2.735 119 D HA 0.108 4.746 4.640 -0.003 0.000 0.291 119 D C 0.973 177.276 176.300 0.004 0.000 1.205 119 D CA -0.079 53.924 54.000 0.005 0.000 0.777 119 D CB 0.198 41.003 40.800 0.008 0.000 1.234 119 D HN 0.554 nan 8.370 nan 0.000 0.520 120 E N 0.228 120.428 120.200 0.001 0.000 2.418 120 E HA -0.125 4.223 4.350 -0.003 0.000 0.197 120 E C 1.305 177.906 176.600 0.002 0.000 1.026 120 E CA 0.380 56.779 56.400 -0.001 0.000 0.862 120 E CB 0.075 29.772 29.700 -0.005 0.000 0.799 120 E HN 0.262 nan 8.360 nan 0.000 0.518 121 M N 1.382 120.985 119.600 0.004 0.000 2.066 121 M HA -0.121 4.357 4.480 -0.003 0.000 0.259 121 M C 2.320 178.626 176.300 0.010 0.000 1.074 121 M CA 2.068 57.372 55.300 0.006 0.000 1.114 121 M CB -0.836 31.768 32.600 0.007 0.000 1.306 121 M HN 0.025 nan 8.290 nan 0.000 0.411 122 T N -0.492 114.070 114.554 0.013 0.000 2.759 122 T HA -0.167 4.181 4.350 -0.003 0.000 0.269 122 T C 2.076 176.788 174.700 0.021 0.000 1.042 122 T CA 1.744 63.856 62.100 0.020 0.000 1.140 122 T CB -0.496 68.385 68.868 0.022 0.000 0.864 122 T HN 0.455 nan 8.240 nan 0.000 0.455 123 S N 0.874 116.582 115.700 0.014 0.000 2.368 123 S HA -0.192 4.277 4.470 -0.003 0.000 0.225 123 S C 1.890 176.495 174.600 0.009 0.000 1.030 123 S CA 1.956 60.161 58.200 0.009 0.000 0.999 123 S CB -0.559 62.639 63.200 -0.002 0.000 0.844 123 S HN 0.587 nan 8.310 nan 0.000 0.459 124 D N 0.149 120.553 120.400 0.006 0.000 2.117 124 D HA -0.117 4.521 4.640 -0.003 0.000 0.197 124 D C 1.971 178.282 176.300 0.018 0.000 0.987 124 D CA 1.246 55.250 54.000 0.007 0.000 0.829 124 D CB -0.321 40.482 40.800 0.004 0.000 0.961 124 D HN 0.360 nan 8.370 nan 0.000 0.460 125 L N -0.013 121.224 121.223 0.023 0.000 1.989 125 L HA -0.125 4.213 4.340 -0.003 0.000 0.211 125 L C 1.910 178.807 176.870 0.044 0.000 1.071 125 L CA 1.606 56.465 54.840 0.032 0.000 0.749 125 L CB -0.859 41.219 42.059 0.032 0.000 0.890 125 L HN 0.126 nan 8.230 nan 0.000 0.431 126 L N -0.808 120.445 121.223 0.050 0.000 2.083 126 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 126 L C 2.394 179.320 176.870 0.094 0.000 1.083 126 L CA 1.629 56.513 54.840 0.074 0.000 0.752 126 L CB -1.449 40.653 42.059 0.072 0.000 0.899 126 L HN 0.437 nan 8.230 nan 0.000 0.433 127 L N -0.155 121.102 121.223 0.057 0.000 2.042 127 L HA -0.092 4.246 4.340 -0.003 0.000 0.210 127 L C 2.294 179.220 176.870 0.093 0.000 1.076 127 L CA 2.230 57.098 54.840 0.047 0.000 0.749 127 L CB -1.570 40.485 42.059 -0.007 0.000 0.893 127 L HN 0.223 nan 8.230 nan 0.000 0.432 128 G N 0.141 108.982 108.800 0.068 0.000 2.446 128 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.217 128 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.217 128 G C 1.642 176.591 174.900 0.081 0.000 1.168 128 G CA 1.223 46.363 45.100 0.066 0.000 0.771 128 G HN 0.528 nan 8.290 nan 0.000 0.551 129 I N -0.801 119.808 120.570 0.064 0.000 2.208 129 I HA -0.220 3.948 4.170 -0.003 0.000 0.245 129 I C 2.470 178.621 176.117 0.057 0.000 1.097 129 I CA 1.342 62.643 61.300 0.001 0.000 1.363 129 I CB -0.447 37.515 38.000 -0.064 0.000 1.051 129 I HN 0.210 nan 8.210 nan 0.000 0.413 130 Y N 2.001 122.301 120.300 0.000 0.000 2.097 130 Y HA -0.328 4.220 4.550 -0.004 0.000 0.282 130 Y C 2.872 178.780 175.900 0.013 0.000 1.152 130 Y CA 2.501 60.607 58.100 0.010 0.000 1.136 130 Y CB -0.384 38.083 38.460 0.012 0.000 0.975 130 Y HN 0.069 nan 8.280 nan 0.000 0.498 131 T N 0.053 114.772 114.554 0.274 0.000 2.684 131 T HA -0.271 4.077 4.350 -0.003 0.000 0.267 131 T C 1.706 176.448 174.700 0.070 0.000 1.036 131 T CA 1.682 63.885 62.100 0.173 0.000 1.148 131 T CB -0.395 68.540 68.868 0.110 0.000 0.863 131 T HN 0.494 nan 8.240 nan 0.000 0.436 132 E N 0.733 120.956 120.200 0.038 0.000 2.033 132 E HA -0.150 4.198 4.350 -0.003 0.000 0.199 132 E C 2.230 178.806 176.600 -0.039 0.000 1.011 132 E CA 1.190 57.580 56.400 -0.016 0.000 0.815 132 E CB -0.241 29.483 29.700 0.040 0.000 0.755 132 E HN 0.432 nan 8.360 nan 0.000 0.451 133 L N 0.629 121.826 121.223 -0.043 0.000 2.042 133 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 133 L C 2.584 179.464 176.870 0.017 0.000 1.076 133 L CA 1.328 56.110 54.840 -0.096 0.000 0.749 133 L CB -0.687 41.214 42.059 -0.264 0.000 0.893 133 L HN 0.230 nan 8.230 nan 0.000 0.432 134 E N 0.413 120.597 120.200 -0.026 0.000 2.097 134 E HA -0.289 4.059 4.350 -0.003 0.000 0.196 134 E C 2.190 178.892 176.600 0.170 0.000 1.000 134 E CA 1.451 57.882 56.400 0.051 0.000 0.804 134 E CB -0.048 29.694 29.700 0.071 0.000 0.740 134 E HN 0.392 nan 8.360 nan 0.000 0.454 135 K N 0.036 120.523 120.400 0.144 0.000 2.025 135 K HA -0.168 4.150 4.320 -0.003 0.000 0.207 135 K C 2.194 178.923 176.600 0.216 0.000 1.049 135 K CA 1.140 57.579 56.287 0.253 0.000 0.933 135 K CB -0.023 32.532 32.500 0.092 0.000 0.714 135 K HN 0.158 nan 8.250 nan 0.000 0.438 136 H N 0.208 119.367 119.070 0.148 0.000 2.289 136 H HA -0.134 4.420 4.556 -0.004 0.000 0.296 136 H C 2.062 177.478 175.328 0.145 0.000 1.091 136 H CA 1.648 57.773 56.048 0.128 0.000 1.274 136 H CB -0.539 29.367 29.762 0.240 0.000 1.364 136 H HN 0.382 nan 8.280 nan 0.000 0.490 137 A N 1.176 124.207 122.820 0.353 0.000 1.927 137 A HA -0.235 4.083 4.320 -0.003 0.000 0.220 137 A C 2.438 180.160 177.584 0.229 0.000 1.185 137 A CA 2.017 54.215 52.037 0.268 0.000 0.639 137 A CB -1.298 17.838 19.000 0.227 0.000 0.820 137 A HN 0.662 nan 8.150 nan 0.000 0.451 138 W N 0.482 121.849 121.300 0.112 0.000 2.355 138 W HA -0.190 4.468 4.660 -0.004 0.000 0.309 138 W C 2.086 178.664 176.519 0.098 0.000 1.206 138 W CA 1.992 59.389 57.345 0.086 0.000 1.284 138 W CB -0.664 28.832 29.460 0.060 0.000 1.145 138 W HN 0.303 nan 8.180 nan 0.000 0.502 139 M N 0.006 119.191 119.600 -0.691 0.000 2.117 139 M HA -0.192 4.287 4.480 -0.003 0.000 0.262 139 M C 2.090 178.229 176.300 -0.268 0.000 1.065 139 M CA 1.344 56.159 55.300 -0.808 0.000 1.114 139 M CB -1.073 31.125 32.600 -0.669 0.000 1.361 139 M HN 0.036 nan 8.290 nan 0.000 0.408 140 L N 0.410 121.578 121.223 -0.093 0.000 1.989 140 L HA -0.184 4.155 4.340 -0.003 0.000 0.211 140 L C 2.594 179.524 176.870 0.100 0.000 1.071 140 L CA 1.897 56.743 54.840 0.011 0.000 0.749 140 L CB -1.128 40.956 42.059 0.042 0.000 0.890 140 L HN 0.287 nan 8.230 nan 0.000 0.431 141 R N -0.603 119.948 120.500 0.085 0.000 2.080 141 R HA -0.191 4.148 4.340 -0.003 0.000 0.236 141 R C 2.140 178.503 176.300 0.105 0.000 1.137 141 R CA 1.692 57.858 56.100 0.111 0.000 0.943 141 R CB -0.331 30.055 30.300 0.145 0.000 0.846 141 R HN 0.350 nan 8.270 nan 0.000 0.431 142 A N 0.090 122.957 122.820 0.078 0.000 2.024 142 A HA -0.189 4.130 4.320 -0.003 0.000 0.220 142 A C 1.952 179.583 177.584 0.078 0.000 1.164 142 A CA 1.233 53.319 52.037 0.081 0.000 0.643 142 A CB -0.768 18.258 19.000 0.044 0.000 0.806 142 A HN 0.572 nan 8.150 nan 0.000 0.451 143 F N 0.088 119.995 119.950 -0.072 0.000 2.186 143 F HA -0.092 4.434 4.527 -0.002 0.000 0.299 143 F C 1.640 177.422 175.800 -0.031 0.000 1.090 143 F CA 1.139 59.101 58.000 -0.064 0.000 1.307 143 F CB -0.080 38.869 39.000 -0.085 0.000 1.019 143 F HN 0.115 nan 8.300 nan 0.000 0.489 144 L N 0.213 121.429 121.223 -0.011 0.000 2.046 144 L HA -0.005 4.333 4.340 -0.003 0.000 0.203 144 L C 1.094 177.918 176.870 -0.076 0.000 1.111 144 L CA 0.927 55.714 54.840 -0.088 0.000 0.769 144 L CB -1.851 40.225 42.059 0.028 0.000 0.914 144 L HN 0.032 nan 8.230 nan 0.000 0.448 145 N N 0.000 118.695 118.700 -0.007 0.000 1.763 145 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 145 N CA 0.000 53.052 53.050 0.003 0.000 0.885 145 N CB 0.000 38.511 38.487 0.040 0.000 1.341 145 N HN 0.000 nan 8.380 nan 0.000 0.667