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 2v6a_1_M DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.366 176.300 0.110 0.000 1.140 2 M CA 0.000 55.347 55.300 0.079 0.000 0.988 2 M CB 0.000 32.656 32.600 0.093 0.000 1.302 3 V N 1.602 121.576 119.914 0.099 0.000 2.370 3 V HA 0.367 4.487 4.120 -0.000 0.000 0.283 3 V C -0.468 175.724 176.094 0.163 0.000 1.023 3 V CA -0.581 61.792 62.300 0.123 0.000 0.857 3 V CB 1.944 33.809 31.823 0.070 0.000 0.985 3 V HN 0.859 nan 8.190 nan 0.000 0.443 4 W N 4.406 125.718 121.300 0.020 0.000 2.446 4 W HA 0.122 4.782 4.660 -0.000 0.000 0.316 4 W C 0.550 177.079 176.519 0.017 0.000 1.376 4 W CA 0.139 57.500 57.345 0.026 0.000 1.300 4 W CB 1.111 30.597 29.460 0.042 0.000 1.351 4 W HN 0.602 nan 8.180 nan 0.000 0.530 5 T N 8.062 122.417 114.554 -0.331 0.000 2.870 5 T HA 0.094 4.444 4.350 -0.000 0.000 0.300 5 T C -0.977 173.650 174.700 -0.122 0.000 0.989 5 T CA -1.192 60.790 62.100 -0.196 0.000 1.139 5 T CB 1.250 69.984 68.868 -0.222 0.000 0.920 5 T HN 0.385 nan 8.240 nan 0.000 0.537 6 P HA 0.154 nan 4.420 nan 0.000 0.251 6 P C -0.189 177.099 177.300 -0.020 0.000 1.223 6 P CA 0.058 63.169 63.100 0.019 0.000 0.796 6 P CB 0.257 31.980 31.700 0.039 0.000 1.068 7 V N 1.280 121.163 119.914 -0.053 0.000 2.394 7 V HA 0.218 4.338 4.120 -0.000 0.000 0.282 7 V C 0.448 176.498 176.094 -0.073 0.000 1.031 7 V CA -0.620 61.648 62.300 -0.054 0.000 0.881 7 V CB -0.155 31.637 31.823 -0.052 0.000 0.982 7 V HN 0.147 nan 8.190 nan 0.000 0.451 8 N N 3.700 122.367 118.700 -0.054 0.000 2.705 8 N HA -0.237 4.503 4.740 -0.000 0.000 0.255 8 N C 0.341 175.820 175.510 -0.052 0.000 1.008 8 N CA 0.896 53.917 53.050 -0.048 0.000 0.742 8 N CB -0.780 37.665 38.487 -0.071 0.000 0.906 8 N HN 0.878 nan 8.380 nan 0.000 0.541 9 N N 0.061 118.738 118.700 -0.039 0.000 2.517 9 N HA 0.045 4.785 4.740 -0.000 0.000 0.285 9 N C -0.806 174.720 175.510 0.027 0.000 1.528 9 N CA -0.395 52.630 53.050 -0.041 0.000 0.892 9 N CB 0.385 38.790 38.487 -0.136 0.000 1.356 9 N HN 0.146 nan 8.380 nan 0.000 0.495 10 K N 0.862 121.293 120.400 0.051 0.000 2.355 10 K HA 0.135 4.455 4.320 -0.000 0.000 0.270 10 K C 0.233 176.938 176.600 0.175 0.000 1.003 10 K CA 0.271 56.570 56.287 0.020 0.000 0.957 10 K CB 0.883 33.262 32.500 -0.202 0.000 0.939 10 K HN 0.185 nan 8.250 nan 0.000 0.482 11 M N 1.198 120.898 119.600 0.167 0.000 2.861 11 M HA 0.366 4.846 4.480 -0.000 0.000 0.294 11 M C -0.206 176.278 176.300 0.306 0.000 1.185 11 M CA -0.470 54.962 55.300 0.220 0.000 0.809 11 M CB 0.575 33.269 32.600 0.155 0.000 1.722 11 M HN 0.546 nan 8.290 nan 0.000 0.496 12 F N 0.521 120.582 119.950 0.185 0.000 2.538 12 F HA 0.198 4.725 4.527 -0.000 0.000 0.390 12 F C 0.303 176.149 175.800 0.076 0.000 1.448 12 F CA 0.003 58.084 58.000 0.135 0.000 1.115 12 F CB 0.448 39.524 39.000 0.126 0.000 1.268 12 F HN 0.556 nan 8.300 nan 0.000 0.515 13 E N -0.887 119.400 120.200 0.145 0.000 3.295 13 E HA -0.253 4.097 4.350 -0.000 0.000 0.276 13 E C 0.001 176.663 176.600 0.104 0.000 1.444 13 E CA 1.240 57.683 56.400 0.073 0.000 1.960 13 E CB -1.071 28.601 29.700 -0.047 0.000 1.995 13 E HN 0.168 nan 8.360 nan 0.000 0.507 14 T N 0.993 115.527 114.554 -0.033 0.000 2.871 14 T HA 0.239 4.589 4.350 -0.000 0.000 0.296 14 T C 0.919 175.541 174.700 -0.130 0.000 0.998 14 T CA 1.241 63.206 62.100 -0.224 0.000 1.162 14 T CB -0.544 68.028 68.868 -0.493 0.000 0.947 14 T HN 0.446 nan 8.240 nan 0.000 0.536 15 F N 0.059 120.082 119.950 0.122 0.000 2.411 15 F HA -0.320 4.207 4.527 -0.000 0.000 0.393 15 F C 2.060 177.941 175.800 0.135 0.000 0.576 15 F CA 0.413 58.459 58.000 0.077 0.000 1.609 15 F CB -2.112 36.852 39.000 -0.059 0.000 2.186 15 F HN 0.655 nan 8.300 nan 0.000 0.274 16 S N -0.762 115.156 115.700 0.362 0.000 2.507 16 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 16 S C 0.947 175.652 174.600 0.175 0.000 0.988 16 S CA 1.261 59.625 58.200 0.273 0.000 0.944 16 S CB -0.427 62.939 63.200 0.277 0.000 0.762 16 S HN 0.550 nan 8.310 nan 0.000 0.526 17 Y N 1.375 121.794 120.300 0.199 0.000 2.466 17 Y HA 0.478 5.028 4.550 -0.000 0.000 0.272 17 Y C 0.901 176.899 175.900 0.164 0.000 1.169 17 Y CA -0.513 57.706 58.100 0.198 0.000 1.285 17 Y CB -0.067 38.487 38.460 0.158 0.000 1.078 17 Y HN 0.208 nan 8.280 nan 0.000 0.523 18 L N 0.650 122.020 121.223 0.246 0.000 2.400 18 L HA 0.385 4.725 4.340 -0.000 0.000 0.264 18 L C -1.968 174.953 176.870 0.086 0.000 1.061 18 L CA -2.308 52.614 54.840 0.138 0.000 0.799 18 L CB 0.275 42.377 42.059 0.073 0.000 1.240 18 L HN -0.143 nan 8.230 nan 0.000 0.461 19 P HA 0.145 nan 4.420 nan 0.000 0.269 19 P C -2.509 174.795 177.300 0.006 0.000 1.215 19 P CA -0.993 62.123 63.100 0.027 0.000 0.780 19 P CB -0.568 31.136 31.700 0.006 0.000 0.898 20 P HA 0.004 nan 4.420 nan 0.000 0.263 20 P C -0.205 177.073 177.300 -0.037 0.000 1.175 20 P CA 0.473 63.575 63.100 0.003 0.000 0.761 20 P CB 0.167 31.876 31.700 0.015 0.000 0.794 21 L N 2.574 123.759 121.223 -0.063 0.000 2.455 21 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 21 L C 1.480 178.313 176.870 -0.063 0.000 1.174 21 L CA -0.180 54.590 54.840 -0.117 0.000 0.869 21 L CB -0.151 41.787 42.059 -0.201 0.000 1.130 21 L HN 0.474 nan 8.230 nan 0.000 0.474 22 T N -1.900 112.613 114.554 -0.068 0.000 2.766 22 T HA 0.047 4.397 4.350 -0.000 0.000 0.295 22 T C 0.857 175.540 174.700 -0.029 0.000 1.024 22 T CA -0.782 61.294 62.100 -0.041 0.000 1.018 22 T CB 1.071 69.914 68.868 -0.042 0.000 1.002 22 T HN 0.502 nan 8.240 nan 0.000 0.532 23 D N 0.743 121.135 120.400 -0.013 0.000 2.149 23 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 23 D C 1.978 178.277 176.300 -0.001 0.000 0.990 23 D CA 1.385 55.386 54.000 0.001 0.000 0.839 23 D CB -0.166 40.635 40.800 0.001 0.000 0.948 23 D HN 0.761 nan 8.370 nan 0.000 0.460 24 E N 0.598 120.788 120.200 -0.015 0.000 2.106 24 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 24 E C 2.140 178.720 176.600 -0.033 0.000 0.984 24 E CA 0.745 57.134 56.400 -0.018 0.000 0.806 24 E CB -0.175 29.511 29.700 -0.024 0.000 0.750 24 E HN 0.358 nan 8.360 nan 0.000 0.458 25 Q N 0.079 119.841 119.800 -0.063 0.000 2.119 25 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 25 Q C 2.213 178.148 176.000 -0.108 0.000 0.972 25 Q CA 0.936 56.667 55.803 -0.119 0.000 0.847 25 Q CB -0.061 28.570 28.738 -0.180 0.000 0.903 25 Q HN 0.336 nan 8.270 nan 0.000 0.433 26 I N 0.556 121.102 120.570 -0.040 0.000 2.179 26 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 26 I C 2.430 178.619 176.117 0.120 0.000 1.088 26 I CA 0.990 62.340 61.300 0.085 0.000 1.357 26 I CB -0.447 37.642 38.000 0.150 0.000 1.051 26 I HN 0.155 nan 8.210 nan 0.000 0.409 27 A N 0.809 123.670 122.820 0.068 0.000 1.940 27 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 27 A C 2.527 180.155 177.584 0.074 0.000 1.176 27 A CA 1.997 54.075 52.037 0.069 0.000 0.631 27 A CB -0.819 18.205 19.000 0.040 0.000 0.814 27 A HN 0.461 nan 8.150 nan 0.000 0.446 28 A N -1.197 121.648 122.820 0.041 0.000 1.930 28 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 28 A C 2.106 179.747 177.584 0.095 0.000 1.175 28 A CA 1.572 53.632 52.037 0.038 0.000 0.627 28 A CB -0.409 18.576 19.000 -0.024 0.000 0.815 28 A HN 0.507 nan 8.150 nan 0.000 0.443 29 Q N -0.217 119.650 119.800 0.111 0.000 2.119 29 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 29 Q C 2.306 178.505 176.000 0.331 0.000 0.972 29 Q CA 1.544 57.498 55.803 0.251 0.000 0.847 29 Q CB -0.780 28.151 28.738 0.322 0.000 0.903 29 Q HN 0.500 nan 8.270 nan 0.000 0.433 30 V N 1.910 121.977 119.914 0.255 0.000 2.343 30 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 30 V C 1.746 177.940 176.094 0.166 0.000 1.051 30 V CA 1.856 64.275 62.300 0.199 0.000 1.036 30 V CB -0.565 31.345 31.823 0.144 0.000 0.654 30 V HN 0.225 nan 8.190 nan 0.000 0.451 31 D N -0.851 119.638 120.400 0.148 0.000 2.123 31 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 31 D C 1.955 178.345 176.300 0.150 0.000 0.992 31 D CA 1.534 55.606 54.000 0.120 0.000 0.833 31 D CB -0.271 40.590 40.800 0.102 0.000 0.954 31 D HN 0.541 nan 8.370 nan 0.000 0.455 32 Y N 1.246 121.592 120.300 0.075 0.000 2.181 32 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 32 Y C 2.259 178.203 175.900 0.073 0.000 1.146 32 Y CA 0.871 59.019 58.100 0.080 0.000 1.164 32 Y CB -0.385 38.172 38.460 0.161 0.000 0.982 32 Y HN -0.071 nan 8.280 nan 0.000 0.515 33 I N -1.396 119.300 120.570 0.210 0.000 2.127 33 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 33 I C 2.227 178.324 176.117 -0.034 0.000 1.075 33 I CA 1.488 62.907 61.300 0.197 0.000 1.334 33 I CB -0.697 37.449 38.000 0.243 0.000 1.040 33 I HN 0.010 nan 8.210 nan 0.000 0.405 34 V N 1.027 120.933 119.914 -0.013 0.000 2.343 34 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 34 V C 2.692 178.696 176.094 -0.150 0.000 1.051 34 V CA 1.948 64.217 62.300 -0.052 0.000 1.036 34 V CB -1.009 30.814 31.823 -0.000 0.000 0.654 34 V HN 0.510 nan 8.190 nan 0.000 0.451 35 A N -0.015 122.696 122.820 -0.182 0.000 2.019 35 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 35 A C 1.936 179.280 177.584 -0.400 0.000 1.164 35 A CA 1.824 53.726 52.037 -0.226 0.000 0.644 35 A CB -0.475 18.427 19.000 -0.164 0.000 0.805 35 A HN 0.626 nan 8.150 nan 0.000 0.449 36 N N -1.167 117.116 118.700 -0.695 0.000 2.280 36 N HA 0.133 4.873 4.740 -0.000 0.000 0.192 36 N C 0.969 175.910 175.510 -0.948 0.000 1.109 36 N CA 0.821 53.218 53.050 -1.088 0.000 0.855 36 N CB 0.499 37.640 38.487 -2.243 0.000 0.974 36 N HN 0.582 nan 8.380 nan 0.000 0.482 37 G N 0.841 109.327 108.800 -0.524 0.000 2.176 37 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.252 37 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.252 37 G C -0.199 174.655 174.900 -0.077 0.000 1.024 37 G CA -0.153 44.803 45.100 -0.240 0.000 0.755 37 G HN 0.209 nan 8.290 nan 0.000 0.507 38 W N -0.672 120.630 121.300 0.003 0.000 2.213 38 W HA 0.688 5.348 4.660 -0.000 0.000 0.356 38 W C 0.734 177.286 176.519 0.055 0.000 1.273 38 W CA -1.547 55.818 57.345 0.033 0.000 1.391 38 W CB 0.283 29.744 29.460 0.001 0.000 1.187 38 W HN 0.045 nan 8.180 nan 0.000 0.649 39 I N 3.703 124.483 120.570 0.349 0.000 2.306 39 I HA 0.160 4.330 4.170 -0.000 0.000 0.288 39 I C -2.025 174.178 176.117 0.142 0.000 1.036 39 I CA -1.930 59.504 61.300 0.224 0.000 1.221 39 I CB 0.770 38.930 38.000 0.267 0.000 1.385 39 I HN -0.201 nan 8.210 nan 0.000 0.472 40 P HA 0.172 nan 4.420 nan 0.000 0.275 40 P C -0.778 176.532 177.300 0.018 0.000 1.228 40 P CA -0.387 62.728 63.100 0.026 0.000 0.786 40 P CB 0.989 32.714 31.700 0.042 0.000 0.927 41 C N 3.045 122.341 119.300 -0.007 0.000 3.171 41 C HA 0.579 5.039 4.460 -0.000 0.000 0.336 41 C C -1.427 173.599 174.990 0.059 0.000 1.198 41 C CA -0.506 58.557 59.018 0.075 0.000 1.319 41 C CB 0.353 28.226 27.740 0.221 0.000 1.682 41 C HN 0.447 nan 8.230 nan 0.000 0.497 42 L N 3.732 125.059 121.223 0.173 0.000 2.325 42 L HA 0.690 5.030 4.340 -0.000 0.000 0.278 42 L C -0.182 176.872 176.870 0.308 0.000 1.023 42 L CA -0.083 54.867 54.840 0.183 0.000 0.811 42 L CB 1.634 43.793 42.059 0.166 0.000 1.249 42 L HN 0.673 nan 8.230 nan 0.000 0.431 43 E N 2.379 122.756 120.200 0.295 0.000 2.343 43 E HA 0.648 4.998 4.350 -0.000 0.000 0.270 43 E C -1.534 175.406 176.600 0.568 0.000 0.895 43 E CA -0.684 55.953 56.400 0.395 0.000 0.767 43 E CB 2.903 32.784 29.700 0.302 0.000 1.248 43 E HN 0.378 nan 8.360 nan 0.000 0.440 44 F N -0.792 119.328 119.950 0.284 0.000 2.662 44 F HA 0.917 5.444 4.527 -0.000 0.000 0.312 44 F C -1.508 174.084 175.800 -0.346 0.000 1.113 44 F CA -1.069 56.936 58.000 0.009 0.000 0.951 44 F CB 1.516 40.419 39.000 -0.161 0.000 1.344 44 F HN 0.523 nan 8.300 nan 0.000 0.462 45 A N 1.284 123.740 122.820 -0.607 0.000 2.566 45 A HA 0.556 4.876 4.320 -0.000 0.000 0.297 45 A C -1.049 176.320 177.584 -0.358 0.000 1.059 45 A CA -0.733 50.834 52.037 -0.784 0.000 0.691 45 A CB 1.221 19.221 19.000 -1.666 0.000 1.282 45 A HN 1.042 nan 8.150 nan 0.000 0.401 46 E N 1.575 121.656 120.200 -0.199 0.000 2.409 46 E HA 0.468 4.818 4.350 -0.000 0.000 0.257 46 E C 1.141 177.745 176.600 0.007 0.000 1.150 46 E CA -0.066 56.313 56.400 -0.035 0.000 0.942 46 E CB 0.864 30.566 29.700 0.003 0.000 0.979 46 E HN 0.918 nan 8.360 nan 0.000 0.447 47 A N 2.539 125.442 122.820 0.138 0.000 1.917 47 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 47 A C 1.564 179.222 177.584 0.123 0.000 1.182 47 A CA 2.032 54.226 52.037 0.261 0.000 0.633 47 A CB -0.727 18.436 19.000 0.271 0.000 0.819 47 A HN 0.748 nan 8.150 nan 0.000 0.448 48 D N -0.586 119.858 120.400 0.074 0.000 2.350 48 D HA -0.030 4.610 4.640 -0.000 0.000 0.216 48 D C 1.085 177.395 176.300 0.016 0.000 0.968 48 D CA 0.796 54.830 54.000 0.056 0.000 0.894 48 D CB 0.059 40.888 40.800 0.047 0.000 0.909 48 D HN 0.328 nan 8.370 nan 0.000 0.520 49 K N -0.247 120.119 120.400 -0.057 0.000 2.414 49 K HA 0.347 4.667 4.320 -0.000 0.000 0.204 49 K C 1.098 177.585 176.600 -0.189 0.000 1.026 49 K CA -0.104 56.121 56.287 -0.102 0.000 1.108 49 K CB 1.345 33.754 32.500 -0.152 0.000 0.855 49 K HN -0.031 nan 8.250 nan 0.000 0.517 50 A N 0.067 122.755 122.820 -0.221 0.000 1.911 50 A HA 0.081 4.401 4.320 -0.000 0.000 0.212 50 A C 0.375 177.813 177.584 -0.242 0.000 1.189 50 A CA 0.805 52.613 52.037 -0.383 0.000 0.639 50 A CB -0.038 18.448 19.000 -0.856 0.000 0.839 50 A HN 0.169 nan 8.150 nan 0.000 0.449 51 Y N -0.598 119.676 120.300 -0.044 0.000 2.420 51 Y HA 0.435 4.985 4.550 -0.000 0.000 0.334 51 Y C 0.558 176.428 175.900 -0.050 0.000 1.094 51 Y CA -1.121 56.917 58.100 -0.102 0.000 1.126 51 Y CB 1.382 39.761 38.460 -0.135 0.000 1.217 51 Y HN 0.164 nan 8.280 nan 0.000 0.462 52 V N 0.883 120.837 119.914 0.066 0.000 2.814 52 V HA 0.375 4.495 4.120 -0.000 0.000 0.307 52 V C 0.014 176.153 176.094 0.075 0.000 1.089 52 V CA -0.193 62.119 62.300 0.020 0.000 1.212 52 V CB 0.038 31.775 31.823 -0.143 0.000 0.912 52 V HN 0.812 nan 8.190 nan 0.000 0.497 53 S N 1.986 117.752 115.700 0.111 0.000 2.720 53 S HA 0.585 5.055 4.470 -0.000 0.000 0.287 53 S C -0.092 174.602 174.600 0.157 0.000 1.168 53 S CA -0.739 57.531 58.200 0.117 0.000 0.832 53 S CB 1.981 65.235 63.200 0.090 0.000 1.166 53 S HN 0.702 nan 8.310 nan 0.000 0.493 54 N N 0.624 119.396 118.700 0.119 0.000 2.177 54 N HA 0.081 4.821 4.740 -0.000 0.000 0.218 54 N C 1.329 176.858 175.510 0.031 0.000 1.182 54 N CA 0.290 53.404 53.050 0.105 0.000 0.882 54 N CB 0.222 38.754 38.487 0.074 0.000 1.052 54 N HN 0.818 nan 8.380 nan 0.000 0.519 55 E N 0.783 121.004 120.200 0.035 0.000 2.118 55 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 55 E C 0.914 177.457 176.600 -0.096 0.000 0.992 55 E CA 1.150 57.540 56.400 -0.017 0.000 0.804 55 E CB -0.342 29.363 29.700 0.009 0.000 0.741 55 E HN -0.041 nan 8.360 nan 0.000 0.458 56 S N 1.137 116.783 115.700 -0.091 0.000 2.474 56 S HA 0.078 4.548 4.470 -0.000 0.000 0.235 56 S C 1.959 176.070 174.600 -0.813 0.000 0.997 56 S CA 0.728 58.766 58.200 -0.270 0.000 0.949 56 S CB -0.183 62.969 63.200 -0.080 0.000 0.766 56 S HN 0.542 nan 8.310 nan 0.000 0.517 57 A N 1.276 123.590 122.820 -0.843 0.000 2.125 57 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 57 A C 1.874 179.084 177.584 -0.624 0.000 1.156 57 A CA 0.606 51.934 52.037 -1.183 0.000 0.671 57 A CB -0.662 18.040 19.000 -0.496 0.000 0.794 57 A HN 0.550 nan 8.150 nan 0.000 0.459 58 I N -0.754 119.592 120.570 -0.373 0.000 2.423 58 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 58 I C 2.163 178.188 176.117 -0.153 0.000 1.151 58 I CA 1.239 62.425 61.300 -0.191 0.000 1.421 58 I CB -0.040 37.887 38.000 -0.122 0.000 1.079 58 I HN 0.314 nan 8.210 nan 0.000 0.431 59 R N -0.423 119.943 120.500 -0.224 0.000 2.297 59 R HA 0.142 4.482 4.340 -0.000 0.000 0.197 59 R C 0.194 176.596 176.300 0.170 0.000 0.943 59 R CA -0.007 56.072 56.100 -0.035 0.000 1.038 59 R CB 0.015 30.312 30.300 -0.005 0.000 0.957 59 R HN 0.251 nan 8.270 nan 0.000 0.484 60 F N -0.330 119.560 119.950 -0.100 0.000 2.378 60 F HA 0.336 4.863 4.527 -0.000 0.000 0.325 60 F C 1.645 177.401 175.800 -0.073 0.000 1.097 60 F CA -1.321 56.613 58.000 -0.110 0.000 1.079 60 F CB 0.963 39.873 39.000 -0.150 0.000 1.240 60 F HN -0.005 nan 8.300 nan 0.000 0.519 61 G N 0.031 108.903 108.800 0.119 0.000 2.514 61 G HA2 0.033 3.993 3.960 -0.000 0.000 0.245 61 G HA3 0.033 3.993 3.960 -0.000 0.000 0.245 61 G C -0.176 174.757 174.900 0.055 0.000 1.488 61 G CA -0.518 44.612 45.100 0.051 0.000 1.063 61 G HN 0.516 nan 8.290 nan 0.000 0.557 62 S N 0.469 116.176 115.700 0.012 0.000 3.811 62 S HA 0.239 4.709 4.470 -0.000 0.000 0.205 62 S C 0.724 175.315 174.600 -0.015 0.000 1.445 62 S CA -0.100 58.108 58.200 0.013 0.000 1.097 62 S CB -0.228 62.974 63.200 0.003 0.000 1.350 62 S HN 0.846 nan 8.310 nan 0.000 0.471 63 V N -2.172 117.721 119.914 -0.035 0.000 2.991 63 V HA 0.342 4.462 4.120 -0.000 0.000 0.355 63 V C 0.869 176.904 176.094 -0.099 0.000 1.384 63 V CA -0.382 61.841 62.300 -0.127 0.000 1.171 63 V CB -0.020 31.635 31.823 -0.281 0.000 1.190 63 V HN 0.316 nan 8.190 nan 0.000 0.540 64 S N -0.035 115.709 115.700 0.073 0.000 2.522 64 S HA -0.014 4.456 4.470 -0.000 0.000 0.227 64 S C 1.193 175.818 174.600 0.043 0.000 0.986 64 S CA 0.769 59.071 58.200 0.171 0.000 0.929 64 S CB -0.300 63.001 63.200 0.169 0.000 0.769 64 S HN 0.841 nan 8.310 nan 0.000 0.529 65 C N 2.854 122.153 119.300 -0.001 0.000 2.523 65 C HA 0.100 4.559 4.460 -0.000 0.000 0.406 65 C C 1.412 176.371 174.990 -0.050 0.000 1.449 65 C CA -0.097 58.906 59.018 -0.025 0.000 1.588 65 C CB -2.105 25.629 27.740 -0.010 0.000 2.514 65 C HN 0.701 nan 8.230 nan 0.000 0.606 66 L N 4.058 125.215 121.223 -0.111 0.000 3.976 66 L HA -0.244 4.096 4.340 -0.000 0.000 0.418 66 L C -0.152 176.597 176.870 -0.202 0.000 1.177 66 L CA 0.604 55.377 54.840 -0.112 0.000 0.968 66 L CB -1.783 40.297 42.059 0.034 0.000 1.933 66 L HN 0.887 nan 8.230 nan 0.000 0.976 67 Y N 0.131 120.162 120.300 -0.449 0.000 2.328 67 Y HA 0.589 5.139 4.550 -0.000 0.000 0.337 67 Y C -0.214 175.297 175.900 -0.649 0.000 1.008 67 Y CA -0.510 57.410 58.100 -0.300 0.000 1.129 67 Y CB 0.751 39.230 38.460 0.032 0.000 1.185 67 Y HN 0.015 nan 8.280 nan 0.000 0.476 68 Y N 3.329 123.273 120.300 -0.594 0.000 2.504 68 Y HA 0.296 4.846 4.550 -0.000 0.000 0.344 68 Y C -0.425 175.138 175.900 -0.561 0.000 1.023 68 Y CA -1.471 56.407 58.100 -0.369 0.000 1.020 68 Y CB 1.331 39.684 38.460 -0.178 0.000 1.282 68 Y HN 0.532 nan 8.280 nan 0.000 0.454 69 D N 1.871 122.226 120.400 -0.074 0.000 2.329 69 D HA 0.126 4.766 4.640 -0.000 0.000 0.246 69 D C -0.036 176.288 176.300 0.039 0.000 1.111 69 D CA 0.301 54.299 54.000 -0.002 0.000 0.941 69 D CB 0.710 41.578 40.800 0.114 0.000 1.169 69 D HN 0.690 nan 8.370 nan 0.000 0.441 70 N N 0.242 118.985 118.700 0.072 0.000 2.925 70 N HA -0.185 4.555 4.740 -0.000 0.000 0.244 70 N C 0.921 176.506 175.510 0.124 0.000 1.000 70 N CA 0.575 53.703 53.050 0.131 0.000 0.895 70 N CB -0.846 37.711 38.487 0.118 0.000 1.119 70 N HN 0.469 nan 8.380 nan 0.000 0.569 71 R N -0.627 119.858 120.500 -0.025 0.000 2.062 71 R HA 0.025 4.365 4.340 -0.000 0.000 0.229 71 R C 0.123 176.327 176.300 -0.159 0.000 1.128 71 R CA 0.865 56.859 56.100 -0.177 0.000 0.960 71 R CB -0.090 30.028 30.300 -0.304 0.000 0.855 71 R HN 0.183 nan 8.270 nan 0.000 0.432 72 Y N -0.055 120.270 120.300 0.043 0.000 2.526 72 Y HA -0.093 4.457 4.550 0.000 0.000 0.330 72 Y C 0.418 176.484 175.900 0.277 0.000 1.156 72 Y CA -0.228 57.923 58.100 0.086 0.000 1.419 72 Y CB 0.185 38.680 38.460 0.058 0.000 1.250 72 Y HN 0.010 nan 8.280 nan 0.000 0.540 73 W N 0.466 121.815 121.300 0.081 0.000 2.848 73 W HA 0.492 5.152 4.660 -0.000 0.000 0.396 73 W C -0.353 176.082 176.519 -0.140 0.000 1.553 73 W CA -1.287 56.020 57.345 -0.063 0.000 1.488 73 W CB 0.208 29.621 29.460 -0.079 0.000 1.732 73 W HN 0.128 nan 8.180 nan 0.000 0.681 74 T N 2.254 116.707 114.554 -0.167 0.000 2.795 74 T HA 0.346 4.696 4.350 -0.000 0.000 0.282 74 T C -0.035 174.516 174.700 -0.249 0.000 0.980 74 T CA -0.601 61.264 62.100 -0.391 0.000 1.012 74 T CB 0.714 69.041 68.868 -0.902 0.000 0.936 74 T HN 0.206 nan 8.240 nan 0.000 0.457 75 M N 4.041 123.635 119.600 -0.010 0.000 2.219 75 M HA 0.190 4.670 4.480 -0.000 0.000 0.353 75 M C -0.465 176.060 176.300 0.373 0.000 1.304 75 M CA -0.431 54.974 55.300 0.175 0.000 1.115 75 M CB 0.546 33.218 32.600 0.120 0.000 1.664 75 M HN 0.696 nan 8.290 nan 0.000 0.459 76 W N 8.622 130.110 121.300 0.314 0.000 2.387 76 W HA 0.192 4.852 4.660 0.000 0.000 0.310 76 W C -0.120 176.505 176.519 0.176 0.000 1.181 76 W CA -0.213 57.324 57.345 0.321 0.000 1.333 76 W CB 0.474 30.088 29.460 0.256 0.000 1.286 76 W HN 0.902 nan 8.180 nan 0.000 0.455 77 K N 1.895 122.087 120.400 -0.348 0.000 1.751 77 K HA -0.305 4.015 4.320 -0.000 0.000 0.134 77 K C -0.357 176.195 176.600 -0.080 0.000 1.167 77 K CA 1.472 57.572 56.287 -0.312 0.000 0.330 77 K CB -1.366 30.863 32.500 -0.450 0.000 0.663 77 K HN 0.533 nan 8.250 nan 0.000 0.817 78 L N 1.068 122.262 121.223 -0.049 0.000 2.327 78 L HA 0.490 4.830 4.340 -0.000 0.000 0.258 78 L C -2.426 174.394 176.870 -0.084 0.000 1.024 78 L CA -2.334 52.495 54.840 -0.018 0.000 0.825 78 L CB 1.834 43.911 42.059 0.030 0.000 1.386 78 L HN 0.330 nan 8.230 nan 0.000 0.417 79 P HA 0.089 nan 4.420 nan 0.000 0.267 79 P C -0.621 176.312 177.300 -0.611 0.000 1.200 79 P CA 0.206 63.050 63.100 -0.426 0.000 0.772 79 P CB 0.324 31.587 31.700 -0.728 0.000 0.855 80 M N 2.482 121.892 119.600 -0.317 0.000 3.586 80 M HA 0.196 4.676 4.480 -0.000 0.000 0.225 80 M C -0.465 175.771 176.300 -0.107 0.000 1.428 80 M CA -0.174 55.037 55.300 -0.148 0.000 1.613 80 M CB -0.918 31.674 32.600 -0.014 0.000 1.063 80 M HN 0.168 nan 8.290 nan 0.000 0.593 81 F N 0.995 120.998 119.950 0.089 0.000 2.608 81 F HA 0.263 4.790 4.527 -0.000 0.000 0.380 81 F C 1.618 177.454 175.800 0.061 0.000 1.083 81 F CA 1.036 59.081 58.000 0.075 0.000 1.266 81 F CB -0.128 38.904 39.000 0.053 0.000 1.076 81 F HN 0.774 nan 8.300 nan 0.000 0.574 82 G N 1.012 109.958 108.800 0.243 0.000 2.184 82 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 82 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 82 G C 0.306 175.267 174.900 0.101 0.000 0.975 82 G CA -0.190 44.997 45.100 0.145 0.000 0.642 82 G HN 0.964 nan 8.290 nan 0.000 0.536 83 C N 1.526 120.884 119.300 0.096 0.000 2.651 83 C HA 0.623 5.083 4.460 -0.000 0.000 0.410 83 C C 1.655 176.679 174.990 0.056 0.000 1.372 83 C CA 0.207 59.266 59.018 0.069 0.000 1.707 83 C CB -0.542 27.235 27.740 0.061 0.000 2.501 83 C HN 0.491 nan 8.230 nan 0.000 0.598 84 R N 2.466 122.992 120.500 0.043 0.000 2.596 84 R HA 0.197 4.537 4.340 -0.000 0.000 0.369 84 R C -0.729 175.586 176.300 0.025 0.000 1.042 84 R CA -0.195 55.921 56.100 0.027 0.000 1.120 84 R CB 0.235 30.546 30.300 0.018 0.000 1.353 84 R HN 0.701 nan 8.270 nan 0.000 0.564 85 D N 1.210 121.631 120.400 0.034 0.000 2.462 85 D HA 0.174 4.814 4.640 -0.000 0.000 0.245 85 D C -1.617 174.708 176.300 0.040 0.000 1.122 85 D CA -2.461 51.559 54.000 0.033 0.000 0.864 85 D CB 1.902 42.722 40.800 0.033 0.000 1.098 85 D HN -0.152 nan 8.370 nan 0.000 0.541 86 P HA -0.152 nan 4.420 nan 0.000 0.218 86 P C 1.631 178.960 177.300 0.048 0.000 1.148 86 P CA 0.720 63.850 63.100 0.050 0.000 0.822 86 P CB 0.229 31.960 31.700 0.051 0.000 0.784 87 M N -0.323 119.301 119.600 0.040 0.000 2.213 87 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 87 M C 2.220 178.544 176.300 0.041 0.000 1.062 87 M CA 1.518 56.840 55.300 0.037 0.000 1.105 87 M CB -1.575 31.044 32.600 0.030 0.000 1.385 87 M HN 0.114 nan 8.290 nan 0.000 0.417 88 Q N -0.362 119.465 119.800 0.045 0.000 2.084 88 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 88 Q C 2.236 178.273 176.000 0.061 0.000 0.978 88 Q CA 1.524 57.358 55.803 0.053 0.000 0.844 88 Q CB -0.258 28.512 28.738 0.054 0.000 0.898 88 Q HN 0.396 nan 8.270 nan 0.000 0.426 89 V N 1.329 121.277 119.914 0.058 0.000 2.295 89 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 89 V C 2.321 178.442 176.094 0.045 0.000 1.049 89 V CA 1.496 63.830 62.300 0.058 0.000 1.024 89 V CB -0.632 31.226 31.823 0.058 0.000 0.648 89 V HN 0.303 nan 8.190 nan 0.000 0.447 90 L N -0.082 121.166 121.223 0.043 0.000 2.083 90 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 90 L C 2.738 179.619 176.870 0.018 0.000 1.083 90 L CA 1.636 56.494 54.840 0.030 0.000 0.752 90 L CB -0.658 41.421 42.059 0.034 0.000 0.899 90 L HN 0.291 nan 8.230 nan 0.000 0.433 91 R N 0.615 121.133 120.500 0.031 0.000 2.081 91 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 91 R C 2.067 178.390 176.300 0.039 0.000 1.131 91 R CA 1.470 57.590 56.100 0.033 0.000 0.960 91 R CB -0.315 30.014 30.300 0.047 0.000 0.856 91 R HN 0.231 nan 8.270 nan 0.000 0.436 92 E N 0.244 120.482 120.200 0.064 0.000 2.152 92 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 92 E C 2.067 178.618 176.600 -0.083 0.000 0.983 92 E CA 1.022 57.481 56.400 0.097 0.000 0.818 92 E CB -0.166 29.661 29.700 0.210 0.000 0.758 92 E HN 0.446 nan 8.360 nan 0.000 0.467 93 I N 0.500 121.024 120.570 -0.077 0.000 2.163 93 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 93 I C 2.351 178.362 176.117 -0.177 0.000 1.085 93 I CA 0.884 62.100 61.300 -0.139 0.000 1.347 93 I CB -0.374 37.585 38.000 -0.069 0.000 1.044 93 I HN -0.054 nan 8.210 nan 0.000 0.408 94 V N 1.062 120.911 119.914 -0.108 0.000 2.287 94 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 94 V C 2.724 178.728 176.094 -0.150 0.000 1.053 94 V CA 2.127 64.365 62.300 -0.104 0.000 1.027 94 V CB -1.093 30.701 31.823 -0.049 0.000 0.646 94 V HN 0.520 nan 8.190 nan 0.000 0.447 95 A N -1.127 121.618 122.820 -0.124 0.000 1.902 95 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 95 A C 2.429 179.741 177.584 -0.454 0.000 1.181 95 A CA 2.136 54.118 52.037 -0.091 0.000 0.623 95 A CB -1.175 17.938 19.000 0.188 0.000 0.818 95 A HN 0.623 nan 8.150 nan 0.000 0.443 96 C N -0.124 118.596 119.300 -0.966 0.000 2.453 96 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 96 C C 3.230 177.772 174.990 -0.746 0.000 1.262 96 C CA 2.298 60.323 59.018 -1.655 0.000 1.718 96 C CB -1.412 25.343 27.740 -1.641 0.000 2.031 96 C HN 0.743 nan 8.230 nan 0.000 0.480 97 T N -1.011 113.271 114.554 -0.454 0.000 2.867 97 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 97 T C 1.800 176.371 174.700 -0.216 0.000 1.057 97 T CA 1.232 63.174 62.100 -0.264 0.000 1.136 97 T CB -0.382 68.373 68.868 -0.188 0.000 0.874 97 T HN 0.500 nan 8.240 nan 0.000 0.466 98 K N 1.482 121.748 120.400 -0.223 0.000 2.103 98 K HA 0.233 4.553 4.320 -0.000 0.000 0.204 98 K C 2.703 179.175 176.600 -0.212 0.000 1.052 98 K CA 1.236 57.420 56.287 -0.172 0.000 0.945 98 K CB -0.721 31.705 32.500 -0.124 0.000 0.722 98 K HN 0.517 nan 8.250 nan 0.000 0.443 99 A N 0.132 122.779 122.820 -0.288 0.000 1.968 99 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 99 A C 0.699 177.830 177.584 -0.756 0.000 1.169 99 A CA 0.893 52.670 52.037 -0.432 0.000 0.638 99 A CB -0.118 18.710 19.000 -0.286 0.000 0.812 99 A HN 0.199 nan 8.150 nan 0.000 0.446 100 F N -0.535 119.254 119.950 -0.269 0.000 2.523 100 F HA 0.303 4.830 4.527 -0.000 0.000 0.322 100 F C -1.768 173.916 175.800 -0.193 0.000 1.361 100 F CA -1.660 56.200 58.000 -0.235 0.000 1.151 100 F CB 1.613 40.385 39.000 -0.381 0.000 1.391 100 F HN 0.079 nan 8.300 nan 0.000 0.566 101 P HA -0.078 nan 4.420 nan 0.000 0.226 101 P C 0.323 177.585 177.300 -0.062 0.000 1.153 101 P CA 1.238 64.294 63.100 -0.074 0.000 0.777 101 P CB 0.425 32.076 31.700 -0.082 0.000 0.794 102 D N -0.782 119.605 120.400 -0.021 0.000 2.395 102 D HA 0.231 4.871 4.640 -0.000 0.000 0.213 102 D C 0.810 177.079 176.300 -0.052 0.000 1.110 102 D CA -0.017 53.961 54.000 -0.037 0.000 0.835 102 D CB 0.444 41.245 40.800 0.002 0.000 0.965 102 D HN 0.113 nan 8.370 nan 0.000 0.505 103 A N 0.102 122.908 122.820 -0.024 0.000 2.282 103 A HA 0.487 4.807 4.320 -0.000 0.000 0.319 103 A C -0.698 176.784 177.584 -0.171 0.000 1.121 103 A CA -0.478 51.539 52.037 -0.032 0.000 0.836 103 A CB 0.551 19.600 19.000 0.083 0.000 1.146 103 A HN -0.017 nan 8.150 nan 0.000 0.494 104 Y N 0.168 120.357 120.300 -0.187 0.000 2.359 104 Y HA 0.406 4.956 4.550 -0.000 0.000 0.330 104 Y C 0.300 176.144 175.900 -0.092 0.000 1.143 104 Y CA 0.547 58.518 58.100 -0.215 0.000 1.318 104 Y CB 1.027 39.283 38.460 -0.340 0.000 1.234 104 Y HN 0.313 nan 8.280 nan 0.000 0.522 105 V N 4.645 124.656 119.914 0.162 0.000 2.686 105 V HA 0.563 4.683 4.120 -0.000 0.000 0.306 105 V C -0.720 175.499 176.094 0.207 0.000 1.065 105 V CA -1.189 61.241 62.300 0.216 0.000 0.894 105 V CB 1.957 33.793 31.823 0.023 0.000 1.004 105 V HN 0.779 nan 8.190 nan 0.000 0.424 106 R N 3.745 124.394 120.500 0.248 0.000 2.686 106 R HA 0.844 5.184 4.340 -0.000 0.000 0.286 106 R C -1.582 174.650 176.300 -0.115 0.000 0.969 106 R CA -0.871 55.232 56.100 0.006 0.000 0.898 106 R CB 2.269 32.514 30.300 -0.091 0.000 1.183 106 R HN 0.538 nan 8.270 nan 0.000 0.456 107 L N 3.543 124.567 121.223 -0.332 0.000 2.289 107 L HA 0.506 4.846 4.340 -0.000 0.000 0.285 107 L C -0.549 176.062 176.870 -0.432 0.000 1.049 107 L CA -0.355 54.252 54.840 -0.388 0.000 0.804 107 L CB 1.670 43.394 42.059 -0.557 0.000 1.195 107 L HN 0.668 nan 8.230 nan 0.000 0.428 108 V N 2.234 121.956 119.914 -0.321 0.000 3.126 108 V HA 1.075 5.195 4.120 -0.000 0.000 0.314 108 V C -0.615 175.230 176.094 -0.416 0.000 1.138 108 V CA -0.200 61.858 62.300 -0.402 0.000 1.034 108 V CB 1.393 32.925 31.823 -0.485 0.000 1.075 108 V HN 1.186 nan 8.190 nan 0.000 0.442 109 A N 1.209 123.718 122.820 -0.520 0.000 2.515 109 A HA 0.922 5.242 4.320 -0.000 0.000 0.298 109 A C -1.513 175.704 177.584 -0.611 0.000 1.059 109 A CA -0.473 51.313 52.037 -0.419 0.000 0.698 109 A CB 1.528 20.488 19.000 -0.067 0.000 1.289 109 A HN 0.871 nan 8.150 nan 0.000 0.404 110 F N 0.918 120.844 119.950 -0.040 0.000 2.492 110 F HA 0.495 5.022 4.527 0.000 0.000 0.327 110 F C 0.222 175.998 175.800 -0.039 0.000 1.079 110 F CA -0.522 57.442 58.000 -0.060 0.000 0.967 110 F CB 1.862 40.873 39.000 0.018 0.000 1.169 110 F HN 0.535 nan 8.300 nan 0.000 0.472 111 D N 2.084 122.530 120.400 0.077 0.000 2.349 111 D HA 0.083 4.723 4.640 -0.000 0.000 0.232 111 D C 0.429 176.828 176.300 0.166 0.000 1.071 111 D CA -0.276 53.788 54.000 0.107 0.000 0.832 111 D CB 0.844 41.592 40.800 -0.086 0.000 1.086 111 D HN 0.636 nan 8.370 nan 0.000 0.504 112 N N 3.297 122.118 118.700 0.201 0.000 2.467 112 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 112 N C 0.765 176.333 175.510 0.097 0.000 1.106 112 N CA 0.500 53.633 53.050 0.138 0.000 0.892 112 N CB 0.277 38.846 38.487 0.137 0.000 0.969 112 N HN 0.367 nan 8.380 nan 0.000 0.454 113 Q N 1.220 121.087 119.800 0.112 0.000 2.089 113 Q HA 0.118 4.458 4.340 -0.000 0.000 0.195 113 Q C 1.560 177.598 176.000 0.064 0.000 0.963 113 Q CA 0.990 56.844 55.803 0.084 0.000 0.834 113 Q CB -0.116 28.681 28.738 0.099 0.000 0.906 113 Q HN 0.479 nan 8.270 nan 0.000 0.452 114 K N 0.884 121.324 120.400 0.066 0.000 2.288 114 K HA -0.063 4.257 4.320 -0.000 0.000 0.201 114 K C 0.284 176.904 176.600 0.034 0.000 1.048 114 K CA 0.070 56.381 56.287 0.039 0.000 0.956 114 K CB 0.084 32.596 32.500 0.020 0.000 0.746 114 K HN 0.215 nan 8.250 nan 0.000 0.461 115 Q N 0.818 120.648 119.800 0.049 0.000 2.453 115 Q HA -0.191 4.149 4.340 -0.000 0.000 0.350 115 Q C -1.630 174.401 176.000 0.051 0.000 1.447 115 Q CA 0.103 55.935 55.803 0.048 0.000 0.968 115 Q CB -0.905 27.849 28.738 0.027 0.000 1.175 115 Q HN 0.124 nan 8.270 nan 0.000 0.354 116 V N 1.121 121.079 119.914 0.074 0.000 3.147 116 V HA 0.309 4.429 4.120 -0.000 0.000 0.299 116 V C -1.085 175.074 176.094 0.107 0.000 1.302 116 V CA -0.501 61.843 62.300 0.074 0.000 1.015 116 V CB 2.171 33.993 31.823 -0.001 0.000 1.086 116 V HN 0.498 nan 8.190 nan 0.000 0.437 117 Q N 2.517 122.385 119.800 0.114 0.000 2.311 117 Q HA 0.242 4.582 4.340 -0.000 0.000 0.272 117 Q C -0.009 175.845 176.000 -0.243 0.000 1.012 117 Q CA 0.426 56.163 55.803 -0.111 0.000 0.891 117 Q CB 1.084 29.715 28.738 -0.179 0.000 1.201 117 Q HN 0.745 nan 8.270 nan 0.000 0.391 118 I N 3.991 124.320 120.570 -0.402 0.000 4.181 118 I HA 0.132 4.302 4.170 -0.000 0.000 0.331 118 I C -0.707 175.155 176.117 -0.424 0.000 1.312 118 I CA 0.090 61.077 61.300 -0.521 0.000 1.146 118 I CB 0.702 38.081 38.000 -1.036 0.000 1.074 118 I HN 0.787 nan 8.210 nan 0.000 0.402 119 M N -1.327 118.074 119.600 -0.332 0.000 2.682 119 M HA 0.829 5.309 4.480 -0.000 0.000 0.272 119 M C -0.655 175.529 176.300 -0.192 0.000 1.232 119 M CA -0.541 54.657 55.300 -0.170 0.000 0.849 119 M CB 1.370 33.980 32.600 0.016 0.000 1.695 119 M HN -0.196 nan 8.290 nan 0.000 0.481 120 G N 0.939 109.677 108.800 -0.104 0.000 2.473 120 G HA2 0.649 4.609 3.960 -0.000 0.000 0.298 120 G HA3 0.649 4.609 3.960 -0.000 0.000 0.298 120 G C -2.019 172.882 174.900 0.001 0.000 1.575 120 G CA -0.531 44.463 45.100 -0.178 0.000 0.846 120 G HN 1.803 nan 8.290 nan 0.000 0.585 121 F N -0.297 119.629 119.950 -0.040 0.000 2.719 121 F HA 0.765 5.292 4.527 0.000 0.000 0.309 121 F C -1.370 174.449 175.800 0.032 0.000 1.138 121 F CA -1.587 56.431 58.000 0.031 0.000 0.943 121 F CB 1.260 40.374 39.000 0.190 0.000 1.304 121 F HN 0.574 nan 8.300 nan 0.000 0.445 122 L N 2.579 123.952 121.223 0.251 0.000 2.416 122 L HA 0.502 4.842 4.340 -0.000 0.000 0.272 122 L C 0.625 177.581 176.870 0.144 0.000 1.161 122 L CA 0.183 55.051 54.840 0.047 0.000 0.845 122 L CB 1.613 43.554 42.059 -0.197 0.000 1.119 122 L HN 0.807 nan 8.230 nan 0.000 0.464 123 V N 0.917 120.850 119.914 0.031 0.000 3.612 123 V HA 0.358 4.478 4.120 -0.000 0.000 0.268 123 V C 0.179 176.252 176.094 -0.034 0.000 1.365 123 V CA 0.096 62.424 62.300 0.046 0.000 1.044 123 V CB -0.272 31.561 31.823 0.017 0.000 0.820 123 V HN 0.841 nan 8.190 nan 0.000 0.444 124 Q N 1.693 121.440 119.800 -0.087 0.000 2.309 124 Q HA 0.542 4.882 4.340 -0.000 0.000 0.273 124 Q C -1.082 174.756 176.000 -0.270 0.000 1.040 124 Q CA -0.779 54.931 55.803 -0.155 0.000 0.834 124 Q CB 2.618 31.271 28.738 -0.141 0.000 1.345 124 Q HN 0.677 nan 8.270 nan 0.000 0.414 125 R N 2.506 122.782 120.500 -0.372 0.000 2.778 125 R HA 0.699 5.039 4.340 -0.000 0.000 0.277 125 R C -2.680 173.300 176.300 -0.533 0.000 0.977 125 R CA -1.862 53.836 56.100 -0.670 0.000 0.950 125 R CB 1.441 31.377 30.300 -0.607 0.000 1.165 125 R HN 0.340 nan 8.270 nan 0.000 0.474 126 P HA 0.049 nan 4.420 nan 0.000 0.266 126 P C -0.390 176.812 177.300 -0.164 0.000 1.195 126 P CA -0.142 62.767 63.100 -0.318 0.000 0.768 126 P CB 0.712 32.249 31.700 -0.272 0.000 0.838 127 K N 0.700 121.049 120.400 -0.086 0.000 2.209 127 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 127 K C 1.633 178.253 176.600 0.034 0.000 1.048 127 K CA 1.871 58.150 56.287 -0.014 0.000 0.940 127 K CB -0.520 31.970 32.500 -0.016 0.000 0.729 127 K HN 0.628 nan 8.250 nan 0.000 0.451 128 T N -1.302 113.265 114.554 0.021 0.000 3.085 128 T HA 0.159 4.509 4.350 -0.000 0.000 0.263 128 T C 0.817 175.579 174.700 0.104 0.000 1.127 128 T CA -0.000 62.130 62.100 0.051 0.000 1.103 128 T CB -0.057 68.833 68.868 0.037 0.000 0.921 128 T HN 0.096 nan 8.240 nan 0.000 0.510 129 A N 1.806 124.713 122.820 0.144 0.000 2.520 129 A HA 0.444 4.764 4.320 -0.000 0.000 0.245 129 A C 1.046 178.837 177.584 0.345 0.000 1.072 129 A CA -0.457 51.746 52.037 0.277 0.000 0.761 129 A CB 0.168 19.350 19.000 0.304 0.000 1.004 129 A HN 0.345 nan 8.150 nan 0.000 0.499 130 R N 1.523 122.167 120.500 0.240 0.000 2.600 130 R HA 0.069 4.409 4.340 -0.000 0.000 0.392 130 R C -0.668 175.660 176.300 0.048 0.000 1.032 130 R CA 0.286 56.429 56.100 0.072 0.000 1.139 130 R CB 0.542 30.857 30.300 0.026 0.000 1.400 130 R HN 0.886 nan 8.270 nan 0.000 0.566 131 D N 0.058 120.596 120.400 0.231 0.000 2.424 131 D HA 0.032 4.672 4.640 -0.000 0.000 0.220 131 D C 0.341 176.783 176.300 0.236 0.000 1.150 131 D CA -0.349 53.758 54.000 0.178 0.000 0.831 131 D CB -0.364 40.551 40.800 0.191 0.000 0.981 131 D HN 0.152 nan 8.370 nan 0.000 0.500 132 F N -1.397 118.590 119.950 0.060 0.000 2.629 132 F HA 0.718 5.245 4.527 -0.000 0.000 0.316 132 F C -0.954 174.843 175.800 -0.006 0.000 1.081 132 F CA -1.192 56.837 58.000 0.048 0.000 0.954 132 F CB 1.337 40.411 39.000 0.125 0.000 1.337 132 F HN -0.374 nan 8.300 nan 0.000 0.474 133 Q N 2.362 122.114 119.800 -0.080 0.000 2.342 133 Q HA 0.477 4.817 4.340 -0.000 0.000 0.267 133 Q C -2.649 173.327 176.000 -0.039 0.000 1.038 133 Q CA -2.088 53.594 55.803 -0.202 0.000 0.832 133 Q CB 2.066 30.683 28.738 -0.202 0.000 1.323 133 Q HN 0.465 nan 8.270 nan 0.000 0.448 134 P HA 0.058 nan 4.420 nan 0.000 0.270 134 P C 0.095 177.383 177.300 -0.020 0.000 1.223 134 P CA 0.068 63.178 63.100 0.017 0.000 0.785 134 P CB 0.643 32.335 31.700 -0.014 0.000 0.923 135 A N 2.938 125.766 122.820 0.014 0.000 1.927 135 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 135 A C 1.666 179.236 177.584 -0.024 0.000 1.185 135 A CA 2.300 54.341 52.037 0.007 0.000 0.639 135 A CB -1.500 17.526 19.000 0.042 0.000 0.820 135 A HN 0.749 nan 8.150 nan 0.000 0.451 136 N N -0.773 117.912 118.700 -0.024 0.000 2.521 136 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 136 N C 0.725 176.195 175.510 -0.067 0.000 1.146 136 N CA 1.037 54.069 53.050 -0.030 0.000 0.893 136 N CB -0.186 38.291 38.487 -0.017 0.000 0.975 136 N HN 0.558 nan 8.380 nan 0.000 0.451 137 K N -0.311 120.025 120.400 -0.108 0.000 2.413 137 K HA 0.286 4.606 4.320 -0.000 0.000 0.204 137 K C 1.107 177.561 176.600 -0.245 0.000 1.041 137 K CA -0.253 55.945 56.287 -0.147 0.000 1.082 137 K CB 0.678 33.095 32.500 -0.138 0.000 0.871 137 K HN 0.062 nan 8.250 nan 0.000 0.535 138 R N 0.773 121.076 120.500 -0.327 0.000 2.148 138 R HA -0.011 4.329 4.340 -0.000 0.000 0.223 138 R C 0.757 176.570 176.300 -0.811 0.000 1.088 138 R CA 0.868 56.560 56.100 -0.680 0.000 0.985 138 R CB 0.169 29.956 30.300 -0.855 0.000 0.880 138 R HN 0.064 nan 8.270 nan 0.000 0.451 139 S N -0.599 114.871 115.700 -0.384 0.000 2.568 139 S HA 0.634 5.104 4.470 -0.000 0.000 0.293 139 S C -0.250 174.301 174.600 -0.082 0.000 1.089 139 S CA -0.938 57.166 58.200 -0.160 0.000 0.945 139 S CB 2.238 65.493 63.200 0.091 0.000 1.077 139 S HN -0.001 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.891 119.914 -0.038 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 140 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556