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 2vdi_1_J 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 0.111 0.000 1.140 2 M CA 0.000 55.347 55.300 0.078 0.000 0.988 2 M CB 0.000 32.652 32.600 0.087 0.000 1.302 3 V N 1.733 121.707 119.914 0.101 0.000 2.384 3 V HA 0.318 4.438 4.120 -0.000 0.000 0.287 3 V C -0.632 175.559 176.094 0.162 0.000 1.020 3 V CA -0.405 61.969 62.300 0.123 0.000 0.850 3 V CB 1.677 33.541 31.823 0.070 0.000 0.987 3 V HN 0.829 nan 8.190 nan 0.000 0.436 4 W N 4.210 125.522 121.300 0.021 0.000 2.381 4 W HA 0.099 4.759 4.660 -0.000 0.000 0.321 4 W C 0.539 177.068 176.519 0.018 0.000 1.407 4 W CA 0.246 57.608 57.345 0.027 0.000 1.274 4 W CB 1.061 30.547 29.460 0.042 0.000 1.310 4 W HN 0.573 nan 8.180 nan 0.000 0.551 5 T N 8.106 122.467 114.554 -0.322 0.000 2.851 5 T HA 0.105 4.455 4.350 -0.000 0.000 0.298 5 T C -0.965 173.653 174.700 -0.137 0.000 0.977 5 T CA -1.240 60.739 62.100 -0.202 0.000 1.126 5 T CB 1.216 69.942 68.868 -0.236 0.000 0.916 5 T HN 0.374 nan 8.240 nan 0.000 0.529 6 P HA 0.143 nan 4.420 nan 0.000 0.245 6 P C -0.098 177.186 177.300 -0.027 0.000 1.203 6 P CA 0.089 63.193 63.100 0.008 0.000 0.792 6 P CB 0.254 31.972 31.700 0.030 0.000 0.997 7 V N 1.484 121.364 119.914 -0.057 0.000 2.407 7 V HA 0.188 4.308 4.120 -0.000 0.000 0.278 7 V C 0.400 176.449 176.094 -0.074 0.000 1.037 7 V CA -0.550 61.716 62.300 -0.056 0.000 0.900 7 V CB -0.408 31.383 31.823 -0.053 0.000 0.983 7 V HN 0.162 nan 8.190 nan 0.000 0.459 8 N N 3.785 122.452 118.700 -0.055 0.000 2.699 8 N HA -0.239 4.501 4.740 -0.000 0.000 0.256 8 N C 0.323 175.802 175.510 -0.051 0.000 0.993 8 N CA 0.867 53.889 53.050 -0.046 0.000 0.759 8 N CB -0.818 37.632 38.487 -0.061 0.000 0.906 8 N HN 0.866 nan 8.380 nan 0.000 0.541 9 N N 0.064 118.739 118.700 -0.043 0.000 2.553 9 N HA 0.031 4.771 4.740 -0.000 0.000 0.298 9 N C -0.781 174.740 175.510 0.019 0.000 1.596 9 N CA -0.418 52.605 53.050 -0.046 0.000 0.910 9 N CB 0.331 38.729 38.487 -0.148 0.000 1.336 9 N HN 0.112 nan 8.380 nan 0.000 0.497 10 K N 0.905 121.333 120.400 0.046 0.000 2.355 10 K HA 0.141 4.460 4.320 -0.000 0.000 0.270 10 K C 0.320 177.016 176.600 0.160 0.000 1.003 10 K CA 0.232 56.528 56.287 0.016 0.000 0.957 10 K CB 0.955 33.372 32.500 -0.140 0.000 0.939 10 K HN 0.227 nan 8.250 nan 0.000 0.482 11 M N 1.032 120.718 119.600 0.143 0.000 2.872 11 M HA 0.386 4.866 4.480 -0.000 0.000 0.290 11 M C -0.173 176.291 176.300 0.272 0.000 1.180 11 M CA -0.584 54.831 55.300 0.193 0.000 0.839 11 M CB 0.417 33.092 32.600 0.125 0.000 1.667 11 M HN 0.479 nan 8.290 nan 0.000 0.512 12 F N 0.701 120.748 119.950 0.162 0.000 2.556 12 F HA 0.216 4.743 4.527 -0.000 0.000 0.384 12 F C 0.270 176.116 175.800 0.076 0.000 1.493 12 F CA -0.046 58.030 58.000 0.125 0.000 1.119 12 F CB 0.432 39.503 39.000 0.119 0.000 1.280 12 F HN 0.522 nan 8.300 nan 0.000 0.525 13 E N -0.938 119.336 120.200 0.124 0.000 3.509 13 E HA -0.258 4.092 4.350 -0.000 0.000 0.270 13 E C 0.046 176.705 176.600 0.098 0.000 1.485 13 E CA 1.241 57.680 56.400 0.065 0.000 2.150 13 E CB -1.057 28.616 29.700 -0.045 0.000 2.030 13 E HN 0.214 nan 8.360 nan 0.000 0.478 14 T N 0.971 115.505 114.554 -0.033 0.000 2.866 14 T HA 0.160 4.510 4.350 -0.000 0.000 0.293 14 T C 0.978 175.618 174.700 -0.100 0.000 1.005 14 T CA 1.336 63.309 62.100 -0.212 0.000 1.162 14 T CB -0.570 68.023 68.868 -0.458 0.000 0.968 14 T HN 0.452 nan 8.240 nan 0.000 0.530 15 F N -0.013 120.010 119.950 0.122 0.000 2.544 15 F HA -0.316 4.211 4.527 -0.000 0.000 0.389 15 F C 2.017 177.897 175.800 0.133 0.000 0.588 15 F CA 0.463 58.511 58.000 0.080 0.000 1.461 15 F CB -2.142 36.831 39.000 -0.046 0.000 1.995 15 F HN 0.670 nan 8.300 nan 0.000 0.282 16 S N -0.978 114.930 115.700 0.347 0.000 2.522 16 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 16 S C 0.997 175.712 174.600 0.191 0.000 0.986 16 S CA 0.987 59.346 58.200 0.265 0.000 0.929 16 S CB -0.400 62.959 63.200 0.265 0.000 0.769 16 S HN 0.520 nan 8.310 nan 0.000 0.529 17 Y N 1.570 121.985 120.300 0.192 0.000 2.490 17 Y HA 0.455 5.005 4.550 -0.000 0.000 0.281 17 Y C 0.948 176.945 175.900 0.162 0.000 1.174 17 Y CA -0.385 57.830 58.100 0.192 0.000 1.295 17 Y CB -0.165 38.388 38.460 0.154 0.000 1.062 17 Y HN 0.221 nan 8.280 nan 0.000 0.522 18 L N 0.408 121.786 121.223 0.257 0.000 2.431 18 L HA 0.357 4.697 4.340 -0.000 0.000 0.260 18 L C -1.987 174.945 176.870 0.102 0.000 1.098 18 L CA -2.272 52.659 54.840 0.153 0.000 0.800 18 L CB 0.325 42.443 42.059 0.099 0.000 1.210 18 L HN -0.145 nan 8.230 nan 0.000 0.465 19 P HA 0.134 nan 4.420 nan 0.000 0.269 19 P C -2.470 174.842 177.300 0.020 0.000 1.209 19 P CA -0.850 62.273 63.100 0.039 0.000 0.776 19 P CB -0.377 31.333 31.700 0.016 0.000 0.876 20 P HA -0.004 nan 4.420 nan 0.000 0.263 20 P C -0.352 176.933 177.300 -0.024 0.000 1.175 20 P CA 0.438 63.547 63.100 0.015 0.000 0.761 20 P CB 0.193 31.907 31.700 0.024 0.000 0.794 21 L N 2.259 123.454 121.223 -0.047 0.000 2.410 21 L HA 0.150 4.490 4.340 -0.000 0.000 0.273 21 L C 1.490 178.326 176.870 -0.056 0.000 1.152 21 L CA -0.263 54.518 54.840 -0.099 0.000 0.855 21 L CB -0.110 41.843 42.059 -0.176 0.000 1.129 21 L HN 0.461 nan 8.230 nan 0.000 0.463 22 T N -2.125 112.390 114.554 -0.064 0.000 2.828 22 T HA 0.056 4.406 4.350 -0.000 0.000 0.290 22 T C 0.850 175.531 174.700 -0.031 0.000 1.019 22 T CA -0.785 61.291 62.100 -0.040 0.000 1.031 22 T CB 1.005 69.849 68.868 -0.041 0.000 1.001 22 T HN 0.525 nan 8.240 nan 0.000 0.531 23 D N 0.088 120.479 120.400 -0.015 0.000 2.158 23 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 23 D C 1.801 178.097 176.300 -0.006 0.000 0.995 23 D CA 1.486 55.485 54.000 -0.002 0.000 0.846 23 D CB -0.180 40.619 40.800 -0.001 0.000 0.941 23 D HN 0.886 nan 8.370 nan 0.000 0.456 24 E N 0.213 120.401 120.200 -0.020 0.000 2.150 24 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 24 E C 1.881 178.456 176.600 -0.042 0.000 0.985 24 E CA 0.705 57.091 56.400 -0.024 0.000 0.814 24 E CB 0.170 29.853 29.700 -0.027 0.000 0.752 24 E HN 0.326 nan 8.360 nan 0.000 0.466 25 Q N -0.057 119.700 119.800 -0.071 0.000 2.137 25 Q HA -0.059 4.281 4.340 -0.000 0.000 0.198 25 Q C 2.250 178.168 176.000 -0.135 0.000 0.960 25 Q CA 0.916 56.640 55.803 -0.132 0.000 0.847 25 Q CB 0.109 28.737 28.738 -0.184 0.000 0.915 25 Q HN 0.366 nan 8.270 nan 0.000 0.448 26 I N 0.763 121.296 120.570 -0.062 0.000 2.179 26 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 26 I C 2.418 178.596 176.117 0.102 0.000 1.088 26 I CA 1.040 62.373 61.300 0.056 0.000 1.357 26 I CB -0.382 37.698 38.000 0.133 0.000 1.051 26 I HN 0.153 nan 8.210 nan 0.000 0.409 27 A N 0.692 123.546 122.820 0.056 0.000 1.940 27 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 27 A C 2.514 180.134 177.584 0.061 0.000 1.176 27 A CA 1.927 54.000 52.037 0.060 0.000 0.631 27 A CB -0.797 18.223 19.000 0.033 0.000 0.814 27 A HN 0.455 nan 8.150 nan 0.000 0.446 28 A N -1.264 121.572 122.820 0.026 0.000 1.930 28 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 28 A C 2.114 179.745 177.584 0.078 0.000 1.175 28 A CA 1.557 53.608 52.037 0.023 0.000 0.627 28 A CB -0.398 18.579 19.000 -0.039 0.000 0.815 28 A HN 0.484 nan 8.150 nan 0.000 0.443 29 Q N -0.174 119.676 119.800 0.083 0.000 2.084 29 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 29 Q C 2.334 178.533 176.000 0.332 0.000 0.978 29 Q CA 1.609 57.546 55.803 0.224 0.000 0.844 29 Q CB -0.901 27.981 28.738 0.240 0.000 0.898 29 Q HN 0.478 nan 8.270 nan 0.000 0.426 30 V N 1.975 122.044 119.914 0.258 0.000 2.343 30 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 30 V C 1.774 177.966 176.094 0.162 0.000 1.051 30 V CA 1.963 64.384 62.300 0.203 0.000 1.036 30 V CB -0.577 31.334 31.823 0.146 0.000 0.654 30 V HN 0.242 nan 8.190 nan 0.000 0.451 31 D N -1.028 119.457 120.400 0.142 0.000 2.123 31 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 31 D C 1.942 178.320 176.300 0.130 0.000 0.992 31 D CA 1.492 55.556 54.000 0.108 0.000 0.833 31 D CB -0.279 40.573 40.800 0.087 0.000 0.954 31 D HN 0.559 nan 8.370 nan 0.000 0.455 32 Y N 1.336 121.671 120.300 0.058 0.000 2.181 32 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 32 Y C 2.223 178.143 175.900 0.033 0.000 1.146 32 Y CA 1.027 59.159 58.100 0.053 0.000 1.164 32 Y CB -0.404 38.139 38.460 0.138 0.000 0.982 32 Y HN -0.078 nan 8.280 nan 0.000 0.515 33 I N -1.293 119.381 120.570 0.174 0.000 2.163 33 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 33 I C 2.233 178.316 176.117 -0.057 0.000 1.085 33 I CA 1.513 62.913 61.300 0.167 0.000 1.347 33 I CB -0.687 37.463 38.000 0.250 0.000 1.044 33 I HN 0.043 nan 8.210 nan 0.000 0.408 34 V N 0.969 120.867 119.914 -0.028 0.000 2.307 34 V HA -0.262 3.857 4.120 -0.000 0.000 0.245 34 V C 2.695 178.697 176.094 -0.154 0.000 1.045 34 V CA 1.921 64.185 62.300 -0.059 0.000 1.024 34 V CB -1.007 30.813 31.823 -0.005 0.000 0.651 34 V HN 0.506 nan 8.190 nan 0.000 0.449 35 A N -0.034 122.676 122.820 -0.182 0.000 2.024 35 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 35 A C 1.931 179.282 177.584 -0.390 0.000 1.164 35 A CA 1.842 53.747 52.037 -0.220 0.000 0.643 35 A CB -0.490 18.420 19.000 -0.151 0.000 0.806 35 A HN 0.616 nan 8.150 nan 0.000 0.451 36 N N -1.184 117.103 118.700 -0.688 0.000 2.280 36 N HA 0.127 4.867 4.740 -0.000 0.000 0.192 36 N C 1.012 175.987 175.510 -0.891 0.000 1.109 36 N CA 0.839 53.255 53.050 -1.056 0.000 0.855 36 N CB 0.479 37.636 38.487 -2.217 0.000 0.974 36 N HN 0.576 nan 8.380 nan 0.000 0.482 37 G N 0.817 109.321 108.800 -0.495 0.000 2.179 37 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.257 37 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.257 37 G C -0.172 174.700 174.900 -0.047 0.000 1.010 37 G CA -0.116 44.855 45.100 -0.215 0.000 0.736 37 G HN 0.216 nan 8.290 nan 0.000 0.513 38 W N -0.526 120.768 121.300 -0.010 0.000 2.183 38 W HA 0.635 5.295 4.660 -0.000 0.000 0.348 38 W C 0.844 177.386 176.519 0.038 0.000 1.257 38 W CA -1.558 55.797 57.345 0.017 0.000 1.324 38 W CB 0.155 29.604 29.460 -0.018 0.000 1.144 38 W HN 0.066 nan 8.180 nan 0.000 0.622 39 I N 4.206 124.968 120.570 0.320 0.000 2.291 39 I HA 0.121 4.291 4.170 -0.000 0.000 0.292 39 I C -1.940 174.235 176.117 0.097 0.000 1.064 39 I CA -1.782 59.634 61.300 0.193 0.000 1.269 39 I CB 0.272 38.410 38.000 0.230 0.000 1.418 39 I HN -0.186 nan 8.210 nan 0.000 0.485 40 P HA 0.173 nan 4.420 nan 0.000 0.274 40 P C -0.727 176.559 177.300 -0.023 0.000 1.231 40 P CA -0.394 62.704 63.100 -0.004 0.000 0.790 40 P CB 0.988 32.704 31.700 0.028 0.000 0.951 41 C N 3.021 122.291 119.300 -0.049 0.000 3.241 41 C HA 0.555 5.015 4.460 -0.000 0.000 0.348 41 C C -1.732 173.274 174.990 0.027 0.000 1.180 41 C CA -0.511 58.525 59.018 0.030 0.000 1.273 41 C CB 0.117 27.937 27.740 0.134 0.000 1.620 41 C HN 0.451 nan 8.230 nan 0.000 0.510 42 L N 3.876 125.190 121.223 0.152 0.000 2.334 42 L HA 0.691 5.031 4.340 -0.000 0.000 0.276 42 L C -0.124 176.924 176.870 0.297 0.000 1.014 42 L CA -0.124 54.816 54.840 0.167 0.000 0.815 42 L CB 1.727 43.877 42.059 0.152 0.000 1.268 42 L HN 0.679 nan 8.230 nan 0.000 0.428 43 E N 2.433 122.801 120.200 0.279 0.000 2.336 43 E HA 0.677 5.027 4.350 -0.000 0.000 0.267 43 E C -1.534 175.397 176.600 0.551 0.000 0.906 43 E CA -0.674 55.955 56.400 0.381 0.000 0.781 43 E CB 2.916 32.794 29.700 0.295 0.000 1.261 43 E HN 0.382 nan 8.360 nan 0.000 0.436 44 F N -0.869 119.246 119.950 0.276 0.000 2.668 44 F HA 0.892 5.419 4.527 -0.000 0.000 0.309 44 F C -1.572 174.042 175.800 -0.310 0.000 1.117 44 F CA -1.027 56.977 58.000 0.007 0.000 0.951 44 F CB 1.440 40.346 39.000 -0.157 0.000 1.323 44 F HN 0.511 nan 8.300 nan 0.000 0.451 45 A N 1.419 123.914 122.820 -0.541 0.000 2.566 45 A HA 0.564 4.884 4.320 -0.000 0.000 0.297 45 A C -1.016 176.356 177.584 -0.353 0.000 1.059 45 A CA -0.733 50.869 52.037 -0.726 0.000 0.691 45 A CB 1.210 19.290 19.000 -1.534 0.000 1.282 45 A HN 1.044 nan 8.150 nan 0.000 0.401 46 E N 1.543 121.628 120.200 -0.192 0.000 2.425 46 E HA 0.449 4.799 4.350 -0.000 0.000 0.258 46 E C 1.188 177.790 176.600 0.003 0.000 1.151 46 E CA -0.072 56.303 56.400 -0.041 0.000 0.958 46 E CB 0.701 30.402 29.700 0.001 0.000 0.968 46 E HN 0.941 nan 8.360 nan 0.000 0.451 47 A N 2.124 125.013 122.820 0.114 0.000 1.917 47 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 47 A C 1.617 179.280 177.584 0.131 0.000 1.182 47 A CA 2.095 54.278 52.037 0.244 0.000 0.633 47 A CB -0.778 18.357 19.000 0.225 0.000 0.819 47 A HN 0.745 nan 8.150 nan 0.000 0.448 48 D N -0.459 119.985 120.400 0.074 0.000 2.310 48 D HA -0.047 4.593 4.640 -0.000 0.000 0.212 48 D C 1.116 177.427 176.300 0.018 0.000 0.965 48 D CA 0.885 54.920 54.000 0.059 0.000 0.879 48 D CB 0.003 40.833 40.800 0.049 0.000 0.921 48 D HN 0.369 nan 8.370 nan 0.000 0.510 49 K N -0.091 120.273 120.400 -0.060 0.000 2.440 49 K HA 0.355 4.675 4.320 -0.000 0.000 0.206 49 K C 1.044 177.518 176.600 -0.210 0.000 1.025 49 K CA -0.110 56.113 56.287 -0.107 0.000 1.135 49 K CB 1.363 33.771 32.500 -0.153 0.000 0.856 49 K HN -0.031 nan 8.250 nan 0.000 0.502 50 A N 0.091 122.763 122.820 -0.248 0.000 1.943 50 A HA 0.099 4.419 4.320 -0.000 0.000 0.213 50 A C 0.328 177.724 177.584 -0.314 0.000 1.181 50 A CA 0.677 52.448 52.037 -0.444 0.000 0.653 50 A CB 0.009 18.446 19.000 -0.938 0.000 0.833 50 A HN 0.187 nan 8.150 nan 0.000 0.451 51 Y N -1.405 118.871 120.300 -0.039 0.000 2.409 51 Y HA 0.466 5.016 4.550 -0.000 0.000 0.339 51 Y C 0.451 176.324 175.900 -0.045 0.000 1.033 51 Y CA -1.052 56.991 58.100 -0.095 0.000 1.094 51 Y CB 1.420 39.807 38.460 -0.122 0.000 1.210 51 Y HN -0.116 nan 8.280 nan 0.000 0.456 52 V N 3.695 123.654 119.914 0.075 0.000 2.681 52 V HA 0.019 4.139 4.120 -0.000 0.000 0.306 52 V C 0.166 176.300 176.094 0.066 0.000 1.077 52 V CA 0.978 63.285 62.300 0.010 0.000 1.224 52 V CB -0.060 31.660 31.823 -0.172 0.000 0.879 52 V HN 0.926 nan 8.190 nan 0.000 0.494 53 S N 4.151 119.919 115.700 0.112 0.000 2.776 53 S HA 0.552 5.022 4.470 -0.000 0.000 0.292 53 S C -0.104 174.596 174.600 0.168 0.000 1.187 53 S CA -0.836 57.439 58.200 0.125 0.000 0.834 53 S CB 1.935 65.192 63.200 0.096 0.000 1.199 53 S HN 0.553 nan 8.310 nan 0.000 0.514 54 N N 0.465 119.241 118.700 0.126 0.000 2.159 54 N HA 0.076 4.816 4.740 -0.000 0.000 0.217 54 N C 1.332 176.860 175.510 0.030 0.000 1.223 54 N CA 0.407 53.523 53.050 0.110 0.000 0.896 54 N CB 0.181 38.718 38.487 0.083 0.000 1.064 54 N HN 0.818 nan 8.380 nan 0.000 0.518 55 E N 1.025 121.245 120.200 0.033 0.000 2.147 55 E HA -0.146 4.204 4.350 -0.000 0.000 0.199 55 E C 0.873 177.418 176.600 -0.092 0.000 1.005 55 E CA 1.290 57.681 56.400 -0.015 0.000 0.810 55 E CB -0.404 29.303 29.700 0.012 0.000 0.736 55 E HN 0.001 nan 8.360 nan 0.000 0.460 56 S N 1.083 116.720 115.700 -0.104 0.000 2.453 56 S HA 0.145 4.614 4.470 -0.000 0.000 0.231 56 S C 1.974 176.084 174.600 -0.816 0.000 1.005 56 S CA 0.645 58.675 58.200 -0.283 0.000 0.949 56 S CB -0.087 63.052 63.200 -0.101 0.000 0.774 56 S HN 0.549 nan 8.310 nan 0.000 0.510 57 A N 1.246 123.569 122.820 -0.828 0.000 2.178 57 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 57 A C 1.866 179.099 177.584 -0.586 0.000 1.157 57 A CA 0.601 51.979 52.037 -1.099 0.000 0.689 57 A CB -0.666 18.068 19.000 -0.443 0.000 0.787 57 A HN 0.539 nan 8.150 nan 0.000 0.465 58 I N -0.921 119.430 120.570 -0.365 0.000 2.567 58 I HA -0.207 3.963 4.170 -0.000 0.000 0.257 58 I C 2.078 178.109 176.117 -0.143 0.000 1.184 58 I CA 1.050 62.239 61.300 -0.184 0.000 1.451 58 I CB -0.018 37.912 38.000 -0.116 0.000 1.089 58 I HN 0.287 nan 8.210 nan 0.000 0.441 59 R N -0.498 119.876 120.500 -0.209 0.000 2.317 59 R HA 0.177 4.517 4.340 -0.000 0.000 0.208 59 R C 0.109 176.516 176.300 0.179 0.000 0.914 59 R CA -0.085 56.000 56.100 -0.025 0.000 1.060 59 R CB 0.073 30.373 30.300 0.002 0.000 1.015 59 R HN 0.230 nan 8.270 nan 0.000 0.498 60 F N -0.297 119.594 119.950 -0.099 0.000 2.377 60 F HA 0.324 4.851 4.527 -0.000 0.000 0.328 60 F C 1.673 177.429 175.800 -0.073 0.000 1.094 60 F CA -1.289 56.645 58.000 -0.110 0.000 1.093 60 F CB 1.000 39.907 39.000 -0.155 0.000 1.214 60 F HN 0.003 nan 8.300 nan 0.000 0.518 61 G N 0.104 108.974 108.800 0.116 0.000 2.679 61 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.202 61 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.202 61 G C -0.020 174.911 174.900 0.052 0.000 1.566 61 G CA -0.434 44.695 45.100 0.048 0.000 1.074 61 G HN 0.504 nan 8.290 nan 0.000 0.564 62 S N 0.467 116.173 115.700 0.010 0.000 3.324 62 S HA 0.249 4.719 4.470 -0.000 0.000 0.229 62 S C 0.762 175.352 174.600 -0.017 0.000 1.417 62 S CA -0.086 58.119 58.200 0.008 0.000 1.211 62 S CB -0.148 63.051 63.200 -0.000 0.000 1.157 62 S HN 0.797 nan 8.310 nan 0.000 0.491 63 V N -1.068 118.824 119.914 -0.037 0.000 2.991 63 V HA 0.285 4.405 4.120 -0.000 0.000 0.355 63 V C 1.219 177.253 176.094 -0.100 0.000 1.384 63 V CA -0.012 62.214 62.300 -0.124 0.000 1.171 63 V CB -0.201 31.465 31.823 -0.261 0.000 1.190 63 V HN 0.491 nan 8.190 nan 0.000 0.540 64 S N -1.131 114.610 115.700 0.068 0.000 2.561 64 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 64 S C 0.882 175.502 174.600 0.033 0.000 0.977 64 S CA 0.281 58.579 58.200 0.163 0.000 0.926 64 S CB -1.034 62.278 63.200 0.185 0.000 0.769 64 S HN 0.626 nan 8.310 nan 0.000 0.533 65 C N 2.406 121.702 119.300 -0.007 0.000 2.517 65 C HA 0.199 4.659 4.460 -0.000 0.000 0.403 65 C C 1.483 176.440 174.990 -0.056 0.000 1.467 65 C CA -0.064 58.936 59.018 -0.031 0.000 1.542 65 C CB -1.946 25.786 27.740 -0.013 0.000 2.482 65 C HN 0.822 nan 8.230 nan 0.000 0.610 66 L N 2.138 123.283 121.223 -0.129 0.000 4.179 66 L HA -0.241 4.099 4.340 -0.000 0.000 0.418 66 L C -0.035 176.715 176.870 -0.200 0.000 1.168 66 L CA 0.461 55.230 54.840 -0.119 0.000 0.972 66 L CB -1.621 40.448 42.059 0.017 0.000 2.005 66 L HN 0.834 nan 8.230 nan 0.000 0.935 67 Y N 0.158 120.192 120.300 -0.444 0.000 2.328 67 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 67 Y C -0.248 175.297 175.900 -0.590 0.000 1.008 67 Y CA -0.513 57.415 58.100 -0.288 0.000 1.129 67 Y CB 0.757 39.233 38.460 0.026 0.000 1.185 67 Y HN 0.007 nan 8.280 nan 0.000 0.476 68 Y N 3.488 123.467 120.300 -0.536 0.000 2.504 68 Y HA 0.290 4.840 4.550 -0.000 0.000 0.344 68 Y C -0.482 175.111 175.900 -0.513 0.000 1.023 68 Y CA -1.466 56.431 58.100 -0.338 0.000 1.020 68 Y CB 1.359 39.723 38.460 -0.160 0.000 1.282 68 Y HN 0.544 nan 8.280 nan 0.000 0.454 69 D N 2.355 122.719 120.400 -0.060 0.000 2.313 69 D HA 0.131 4.771 4.640 -0.000 0.000 0.247 69 D C -0.098 176.232 176.300 0.050 0.000 1.094 69 D CA 0.252 54.254 54.000 0.003 0.000 0.925 69 D CB 0.756 41.626 40.800 0.116 0.000 1.188 69 D HN 0.690 nan 8.370 nan 0.000 0.430 70 N N 0.555 119.306 118.700 0.084 0.000 2.850 70 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 70 N C 0.877 176.480 175.510 0.155 0.000 1.060 70 N CA 0.510 53.650 53.050 0.150 0.000 0.825 70 N CB -0.876 37.690 38.487 0.132 0.000 1.132 70 N HN 0.484 nan 8.380 nan 0.000 0.564 71 R N -0.593 119.907 120.500 -0.001 0.000 2.062 71 R HA 0.041 4.381 4.340 -0.000 0.000 0.226 71 R C 0.118 176.331 176.300 -0.145 0.000 1.125 71 R CA 0.804 56.807 56.100 -0.161 0.000 0.966 71 R CB -0.068 30.053 30.300 -0.298 0.000 0.861 71 R HN 0.164 nan 8.270 nan 0.000 0.433 72 Y N -0.016 120.313 120.300 0.047 0.000 2.526 72 Y HA -0.107 4.443 4.550 -0.000 0.000 0.330 72 Y C 0.361 176.437 175.900 0.294 0.000 1.156 72 Y CA -0.142 58.012 58.100 0.090 0.000 1.419 72 Y CB 0.163 38.659 38.460 0.059 0.000 1.250 72 Y HN 0.016 nan 8.280 nan 0.000 0.540 73 W N 0.465 121.818 121.300 0.089 0.000 2.941 73 W HA 0.470 5.130 4.660 -0.000 0.000 0.352 73 W C -0.375 176.059 176.519 -0.143 0.000 1.368 73 W CA -1.427 55.884 57.345 -0.057 0.000 1.232 73 W CB 0.351 29.768 29.460 -0.072 0.000 1.586 73 W HN 0.142 nan 8.180 nan 0.000 0.649 74 T N 2.401 116.845 114.554 -0.183 0.000 2.806 74 T HA 0.302 4.652 4.350 -0.000 0.000 0.290 74 T C 0.092 174.604 174.700 -0.313 0.000 0.966 74 T CA -0.525 61.324 62.100 -0.419 0.000 1.060 74 T CB 0.480 68.789 68.868 -0.932 0.000 0.927 74 T HN 0.221 nan 8.240 nan 0.000 0.485 75 M N 4.265 123.839 119.600 -0.042 0.000 2.219 75 M HA 0.184 4.664 4.480 -0.000 0.000 0.353 75 M C -0.452 176.054 176.300 0.343 0.000 1.304 75 M CA -0.430 54.964 55.300 0.156 0.000 1.115 75 M CB 0.533 33.203 32.600 0.117 0.000 1.664 75 M HN 0.702 nan 8.290 nan 0.000 0.459 76 W N 8.504 129.991 121.300 0.312 0.000 2.387 76 W HA 0.200 4.860 4.660 -0.000 0.000 0.310 76 W C -0.079 176.550 176.519 0.183 0.000 1.181 76 W CA -0.229 57.318 57.345 0.337 0.000 1.333 76 W CB 0.515 30.136 29.460 0.269 0.000 1.286 76 W HN 0.904 nan 8.180 nan 0.000 0.455 77 K N 1.915 122.090 120.400 -0.375 0.000 1.699 77 K HA -0.304 4.016 4.320 -0.000 0.000 0.127 77 K C -0.337 176.223 176.600 -0.067 0.000 1.157 77 K CA 1.578 57.680 56.287 -0.309 0.000 0.341 77 K CB -1.346 30.905 32.500 -0.416 0.000 0.645 77 K HN 0.537 nan 8.250 nan 0.000 0.848 78 L N 1.012 122.219 121.223 -0.027 0.000 2.350 78 L HA 0.468 4.808 4.340 -0.000 0.000 0.260 78 L C -2.459 174.378 176.870 -0.056 0.000 1.015 78 L CA -2.315 52.531 54.840 0.011 0.000 0.821 78 L CB 1.911 44.007 42.059 0.061 0.000 1.370 78 L HN 0.315 nan 8.230 nan 0.000 0.416 79 P HA 0.074 nan 4.420 nan 0.000 0.264 79 P C -0.610 176.310 177.300 -0.633 0.000 1.183 79 P CA 0.291 63.151 63.100 -0.399 0.000 0.763 79 P CB 0.304 31.609 31.700 -0.659 0.000 0.807 80 M N 3.198 122.606 119.600 -0.320 0.000 3.436 80 M HA 0.188 4.668 4.480 -0.000 0.000 0.240 80 M C -0.418 175.807 176.300 -0.124 0.000 1.469 80 M CA -0.106 55.101 55.300 -0.155 0.000 1.622 80 M CB -0.914 31.675 32.600 -0.018 0.000 1.098 80 M HN 0.172 nan 8.290 nan 0.000 0.568 81 F N 0.962 120.968 119.950 0.093 0.000 2.578 81 F HA 0.272 4.799 4.527 -0.000 0.000 0.376 81 F C 1.629 177.467 175.800 0.064 0.000 1.085 81 F CA 0.871 58.919 58.000 0.080 0.000 1.260 81 F CB -0.060 38.976 39.000 0.060 0.000 1.095 81 F HN 0.790 nan 8.300 nan 0.000 0.573 82 G N 1.149 110.095 108.800 0.243 0.000 2.168 82 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.263 82 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.263 82 G C 0.264 175.224 174.900 0.101 0.000 0.977 82 G CA -0.152 45.036 45.100 0.147 0.000 0.659 82 G HN 0.986 nan 8.290 nan 0.000 0.533 83 C N 1.275 120.631 119.300 0.094 0.000 2.629 83 C HA 0.645 5.105 4.460 -0.000 0.000 0.410 83 C C 1.664 176.686 174.990 0.052 0.000 1.339 83 C CA -0.082 58.976 59.018 0.066 0.000 1.810 83 C CB -0.097 27.678 27.740 0.058 0.000 2.549 83 C HN 0.464 nan 8.230 nan 0.000 0.589 84 R N 2.600 123.124 120.500 0.041 0.000 2.509 84 R HA 0.199 4.539 4.340 -0.000 0.000 0.297 84 R C -0.579 175.736 176.300 0.024 0.000 0.951 84 R CA -0.120 55.995 56.100 0.026 0.000 1.103 84 R CB 0.143 30.455 30.300 0.020 0.000 1.283 84 R HN 0.729 nan 8.270 nan 0.000 0.534 85 D N 1.200 121.619 120.400 0.032 0.000 2.414 85 D HA 0.247 4.887 4.640 -0.000 0.000 0.232 85 D C -1.887 174.436 176.300 0.038 0.000 1.070 85 D CA -2.383 51.636 54.000 0.032 0.000 0.839 85 D CB 2.268 43.088 40.800 0.033 0.000 1.079 85 D HN -0.207 nan 8.370 nan 0.000 0.521 86 P HA -0.128 nan 4.420 nan 0.000 0.216 86 P C 1.677 179.003 177.300 0.044 0.000 1.150 86 P CA 0.991 64.118 63.100 0.046 0.000 0.837 86 P CB 0.177 31.904 31.700 0.044 0.000 0.786 87 M N -0.962 118.660 119.600 0.036 0.000 2.159 87 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 87 M C 2.206 178.529 176.300 0.038 0.000 1.063 87 M CA 1.626 56.946 55.300 0.033 0.000 1.110 87 M CB -1.774 30.843 32.600 0.028 0.000 1.374 87 M HN 0.072 nan 8.290 nan 0.000 0.411 88 Q N -0.154 119.671 119.800 0.042 0.000 2.061 88 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 88 Q C 2.103 178.137 176.000 0.057 0.000 0.984 88 Q CA 1.724 57.557 55.803 0.050 0.000 0.846 88 Q CB 0.082 28.851 28.738 0.051 0.000 0.902 88 Q HN 0.349 nan 8.270 nan 0.000 0.421 89 V N 0.802 120.748 119.914 0.054 0.000 2.261 89 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 89 V C 2.247 178.366 176.094 0.041 0.000 1.047 89 V CA 1.684 64.015 62.300 0.053 0.000 1.015 89 V CB -0.606 31.249 31.823 0.054 0.000 0.642 89 V HN 0.399 nan 8.190 nan 0.000 0.446 90 L N -0.621 120.625 121.223 0.038 0.000 2.083 90 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 90 L C 2.801 179.679 176.870 0.014 0.000 1.083 90 L CA 1.632 56.487 54.840 0.026 0.000 0.752 90 L CB -0.610 41.467 42.059 0.030 0.000 0.899 90 L HN 0.242 nan 8.230 nan 0.000 0.433 91 R N -0.394 120.122 120.500 0.026 0.000 2.120 91 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 91 R C 2.186 178.506 176.300 0.033 0.000 1.123 91 R CA 0.875 56.991 56.100 0.027 0.000 0.975 91 R CB -0.113 30.211 30.300 0.040 0.000 0.866 91 R HN 0.334 nan 8.270 nan 0.000 0.446 92 E N 0.717 120.950 120.200 0.054 0.000 2.107 92 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 92 E C 2.027 178.570 176.600 -0.095 0.000 0.982 92 E CA 0.809 57.258 56.400 0.082 0.000 0.809 92 E CB -0.065 29.741 29.700 0.177 0.000 0.756 92 E HN 0.371 nan 8.360 nan 0.000 0.459 93 I N 0.502 121.017 120.570 -0.092 0.000 2.163 93 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 93 I C 2.414 178.419 176.117 -0.187 0.000 1.085 93 I CA 0.889 62.097 61.300 -0.154 0.000 1.347 93 I CB -0.405 37.549 38.000 -0.077 0.000 1.044 93 I HN -0.056 nan 8.210 nan 0.000 0.408 94 V N 1.086 120.932 119.914 -0.114 0.000 2.295 94 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 94 V C 2.749 178.757 176.094 -0.144 0.000 1.049 94 V CA 2.105 64.343 62.300 -0.104 0.000 1.024 94 V CB -1.045 30.748 31.823 -0.051 0.000 0.648 94 V HN 0.516 nan 8.190 nan 0.000 0.447 95 A N -1.148 121.602 122.820 -0.116 0.000 1.908 95 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 95 A C 2.430 179.787 177.584 -0.377 0.000 1.181 95 A CA 2.268 54.256 52.037 -0.082 0.000 0.627 95 A CB -1.197 17.894 19.000 0.153 0.000 0.818 95 A HN 0.629 nan 8.150 nan 0.000 0.445 96 C N -0.215 118.575 119.300 -0.850 0.000 2.453 96 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 96 C C 3.184 177.735 174.990 -0.732 0.000 1.262 96 C CA 2.176 60.256 59.018 -1.564 0.000 1.718 96 C CB -1.403 25.339 27.740 -1.663 0.000 2.031 96 C HN 0.742 nan 8.230 nan 0.000 0.480 97 T N -1.309 112.978 114.554 -0.445 0.000 2.962 97 T HA -0.155 4.195 4.350 -0.000 0.000 0.270 97 T C 1.887 176.464 174.700 -0.205 0.000 1.088 97 T CA 1.615 63.559 62.100 -0.259 0.000 1.127 97 T CB -0.471 68.285 68.868 -0.187 0.000 0.883 97 T HN 0.705 nan 8.240 nan 0.000 0.493 98 K N 1.315 121.588 120.400 -0.213 0.000 2.031 98 K HA 0.156 4.476 4.320 -0.000 0.000 0.205 98 K C 2.635 179.120 176.600 -0.192 0.000 1.049 98 K CA 0.991 57.183 56.287 -0.159 0.000 0.939 98 K CB -0.508 31.923 32.500 -0.115 0.000 0.717 98 K HN 0.380 nan 8.250 nan 0.000 0.438 99 A N 0.433 123.104 122.820 -0.248 0.000 1.930 99 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 99 A C 0.629 177.818 177.584 -0.659 0.000 1.175 99 A CA 0.940 52.754 52.037 -0.373 0.000 0.627 99 A CB -0.158 18.720 19.000 -0.203 0.000 0.815 99 A HN 0.286 nan 8.150 nan 0.000 0.443 100 F N -0.316 119.477 119.950 -0.262 0.000 2.449 100 F HA 0.306 4.833 4.527 -0.000 0.000 0.329 100 F C -1.658 174.027 175.800 -0.192 0.000 1.245 100 F CA -1.772 56.091 58.000 -0.228 0.000 1.193 100 F CB 1.514 40.297 39.000 -0.363 0.000 1.425 100 F HN 0.109 nan 8.300 nan 0.000 0.544 101 P HA -0.086 nan 4.420 nan 0.000 0.229 101 P C 0.311 177.572 177.300 -0.064 0.000 1.160 101 P CA 1.229 64.285 63.100 -0.072 0.000 0.777 101 P CB 0.463 32.116 31.700 -0.079 0.000 0.814 102 D N -0.546 119.838 120.400 -0.027 0.000 2.402 102 D HA 0.250 4.890 4.640 -0.000 0.000 0.216 102 D C 0.670 176.931 176.300 -0.065 0.000 1.128 102 D CA -0.002 53.970 54.000 -0.046 0.000 0.833 102 D CB 0.705 41.500 40.800 -0.009 0.000 0.971 102 D HN 0.128 nan 8.370 nan 0.000 0.503 103 A N 0.168 122.962 122.820 -0.044 0.000 2.294 103 A HA 0.496 4.816 4.320 -0.000 0.000 0.330 103 A C -0.760 176.712 177.584 -0.186 0.000 1.133 103 A CA -0.509 51.496 52.037 -0.053 0.000 0.836 103 A CB 0.669 19.711 19.000 0.070 0.000 1.190 103 A HN -0.013 nan 8.150 nan 0.000 0.492 104 Y N 0.395 120.567 120.300 -0.215 0.000 2.425 104 Y HA 0.391 4.941 4.550 -0.000 0.000 0.331 104 Y C 0.322 176.146 175.900 -0.127 0.000 1.157 104 Y CA 0.570 58.515 58.100 -0.257 0.000 1.372 104 Y CB 0.922 39.137 38.460 -0.409 0.000 1.253 104 Y HN 0.326 nan 8.280 nan 0.000 0.536 105 V N 4.710 124.701 119.914 0.129 0.000 2.709 105 V HA 0.615 4.735 4.120 -0.000 0.000 0.308 105 V C -0.694 175.519 176.094 0.198 0.000 1.062 105 V CA -1.214 61.199 62.300 0.189 0.000 0.901 105 V CB 1.993 33.822 31.823 0.009 0.000 1.003 105 V HN 0.780 nan 8.190 nan 0.000 0.425 106 R N 3.630 124.268 120.500 0.230 0.000 2.628 106 R HA 0.806 5.146 4.340 -0.000 0.000 0.288 106 R C -1.720 174.505 176.300 -0.126 0.000 0.980 106 R CA -0.854 55.252 56.100 0.010 0.000 0.891 106 R CB 2.136 32.403 30.300 -0.055 0.000 1.188 106 R HN 0.565 nan 8.270 nan 0.000 0.450 107 L N 4.108 125.121 121.223 -0.351 0.000 2.276 107 L HA 0.485 4.824 4.340 -0.000 0.000 0.286 107 L C -0.513 176.080 176.870 -0.461 0.000 1.061 107 L CA -0.292 54.302 54.840 -0.410 0.000 0.807 107 L CB 1.589 43.322 42.059 -0.544 0.000 1.177 107 L HN 0.655 nan 8.230 nan 0.000 0.429 108 V N 2.456 122.168 119.914 -0.337 0.000 3.126 108 V HA 1.067 5.187 4.120 -0.000 0.000 0.314 108 V C -0.554 175.285 176.094 -0.425 0.000 1.138 108 V CA -0.194 61.862 62.300 -0.407 0.000 1.034 108 V CB 1.470 32.999 31.823 -0.490 0.000 1.075 108 V HN 1.143 nan 8.190 nan 0.000 0.442 109 A N 1.502 124.015 122.820 -0.511 0.000 2.486 109 A HA 0.918 5.238 4.320 -0.000 0.000 0.300 109 A C -1.461 175.767 177.584 -0.593 0.000 1.048 109 A CA -0.462 51.324 52.037 -0.419 0.000 0.696 109 A CB 1.459 20.417 19.000 -0.070 0.000 1.278 109 A HN 0.858 nan 8.150 nan 0.000 0.405 110 F N 0.951 120.868 119.950 -0.055 0.000 2.480 110 F HA 0.508 5.035 4.527 -0.000 0.000 0.329 110 F C 0.208 175.975 175.800 -0.054 0.000 1.091 110 F CA -0.578 57.376 58.000 -0.076 0.000 0.972 110 F CB 1.815 40.815 39.000 -0.000 0.000 1.150 110 F HN 0.552 nan 8.300 nan 0.000 0.467 111 D N 1.656 122.093 120.400 0.061 0.000 2.193 111 D HA 0.115 4.755 4.640 -0.000 0.000 0.244 111 D C 0.471 176.865 176.300 0.157 0.000 1.064 111 D CA -0.367 53.697 54.000 0.106 0.000 0.845 111 D CB 0.924 41.694 40.800 -0.050 0.000 1.148 111 D HN 0.585 nan 8.370 nan 0.000 0.464 112 N N 3.157 121.969 118.700 0.187 0.000 2.373 112 N HA -0.107 4.633 4.740 -0.000 0.000 0.181 112 N C 0.807 176.371 175.510 0.091 0.000 1.082 112 N CA 0.451 53.580 53.050 0.131 0.000 0.885 112 N CB 0.184 38.755 38.487 0.140 0.000 0.977 112 N HN 0.371 nan 8.380 nan 0.000 0.462 113 Q N 1.070 120.932 119.800 0.103 0.000 2.096 113 Q HA 0.091 4.431 4.340 -0.000 0.000 0.197 113 Q C 1.282 177.317 176.000 0.058 0.000 0.964 113 Q CA 1.088 56.937 55.803 0.077 0.000 0.838 113 Q CB -0.001 28.791 28.738 0.091 0.000 0.906 113 Q HN 0.502 nan 8.270 nan 0.000 0.444 114 K N 0.644 121.080 120.400 0.059 0.000 2.361 114 K HA -0.004 4.316 4.320 -0.000 0.000 0.196 114 K C 0.177 176.794 176.600 0.028 0.000 1.039 114 K CA -0.067 56.242 56.287 0.036 0.000 1.001 114 K CB 0.242 32.756 32.500 0.024 0.000 0.795 114 K HN 0.138 nan 8.250 nan 0.000 0.495 115 Q N 1.062 120.885 119.800 0.039 0.000 2.448 115 Q HA -0.193 4.147 4.340 -0.000 0.000 0.356 115 Q C -1.648 174.372 176.000 0.033 0.000 1.430 115 Q CA 0.109 55.931 55.803 0.032 0.000 1.011 115 Q CB -0.911 27.834 28.738 0.012 0.000 1.203 115 Q HN 0.107 nan 8.270 nan 0.000 0.351 116 V N 1.616 121.565 119.914 0.059 0.000 3.077 116 V HA 0.280 4.400 4.120 -0.000 0.000 0.299 116 V C -0.942 175.221 176.094 0.115 0.000 1.276 116 V CA -0.532 61.807 62.300 0.065 0.000 0.993 116 V CB 2.154 33.976 31.823 -0.002 0.000 1.076 116 V HN 0.519 nan 8.190 nan 0.000 0.434 117 Q N 3.105 123.001 119.800 0.160 0.000 2.255 117 Q HA 0.188 4.528 4.340 -0.000 0.000 0.280 117 Q C 0.338 176.218 176.000 -0.201 0.000 1.068 117 Q CA 0.588 56.369 55.803 -0.036 0.000 0.911 117 Q CB 0.804 29.481 28.738 -0.101 0.000 1.157 117 Q HN 0.772 nan 8.270 nan 0.000 0.380 118 I N 4.287 124.633 120.570 -0.374 0.000 4.057 118 I HA 0.111 4.281 4.170 -0.000 0.000 0.334 118 I C -0.464 175.382 176.117 -0.451 0.000 1.308 118 I CA 0.088 61.076 61.300 -0.519 0.000 1.125 118 I CB 0.544 37.947 38.000 -0.996 0.000 1.034 118 I HN 0.781 nan 8.210 nan 0.000 0.401 119 M N -1.307 118.087 119.600 -0.343 0.000 2.833 119 M HA 0.763 5.243 4.480 -0.000 0.000 0.270 119 M C -0.851 175.346 176.300 -0.172 0.000 1.209 119 M CA -0.420 54.780 55.300 -0.167 0.000 0.826 119 M CB 1.469 34.079 32.600 0.017 0.000 1.657 119 M HN -0.201 nan 8.290 nan 0.000 0.492 120 G N 0.964 109.721 108.800 -0.071 0.000 2.429 120 G HA2 0.616 4.576 3.960 -0.000 0.000 0.300 120 G HA3 0.616 4.576 3.960 -0.000 0.000 0.300 120 G C -2.015 172.906 174.900 0.035 0.000 1.598 120 G CA -0.467 44.544 45.100 -0.148 0.000 0.863 120 G HN 1.846 nan 8.290 nan 0.000 0.614 121 F N -0.389 119.552 119.950 -0.015 0.000 2.719 121 F HA 0.757 5.284 4.527 -0.000 0.000 0.309 121 F C -1.275 174.558 175.800 0.055 0.000 1.138 121 F CA -1.585 56.450 58.000 0.058 0.000 0.943 121 F CB 1.259 40.398 39.000 0.232 0.000 1.304 121 F HN 0.579 nan 8.300 nan 0.000 0.445 122 L N 2.664 124.043 121.223 0.259 0.000 2.416 122 L HA 0.482 4.821 4.340 -0.000 0.000 0.272 122 L C 0.653 177.623 176.870 0.166 0.000 1.161 122 L CA 0.199 55.096 54.840 0.096 0.000 0.845 122 L CB 1.543 43.564 42.059 -0.063 0.000 1.119 122 L HN 0.813 nan 8.230 nan 0.000 0.464 123 V N 1.071 121.015 119.914 0.050 0.000 3.604 123 V HA 0.362 4.482 4.120 -0.000 0.000 0.277 123 V C 0.106 176.190 176.094 -0.016 0.000 1.399 123 V CA 0.161 62.499 62.300 0.062 0.000 1.034 123 V CB -0.306 31.529 31.823 0.019 0.000 0.824 123 V HN 0.861 nan 8.190 nan 0.000 0.439 124 Q N 1.686 121.445 119.800 -0.068 0.000 2.327 124 Q HA 0.526 4.866 4.340 -0.000 0.000 0.265 124 Q C -1.224 174.635 176.000 -0.235 0.000 0.993 124 Q CA -0.724 54.998 55.803 -0.135 0.000 0.885 124 Q CB 2.533 31.194 28.738 -0.128 0.000 1.379 124 Q HN 0.708 nan 8.270 nan 0.000 0.408 125 R N 2.036 122.332 120.500 -0.340 0.000 2.778 125 R HA 0.740 5.080 4.340 -0.000 0.000 0.277 125 R C -2.656 173.341 176.300 -0.505 0.000 0.977 125 R CA -1.927 53.800 56.100 -0.621 0.000 0.950 125 R CB 1.232 31.170 30.300 -0.604 0.000 1.165 125 R HN 0.305 nan 8.270 nan 0.000 0.474 126 P HA -0.003 nan 4.420 nan 0.000 0.265 126 P C -0.294 176.906 177.300 -0.166 0.000 1.193 126 P CA -0.187 62.722 63.100 -0.319 0.000 0.765 126 P CB 0.607 32.129 31.700 -0.298 0.000 0.823 127 K N 0.808 121.156 120.400 -0.087 0.000 2.442 127 K HA -0.069 4.251 4.320 -0.000 0.000 0.198 127 K C 1.027 177.648 176.600 0.035 0.000 1.044 127 K CA 1.432 57.713 56.287 -0.009 0.000 0.948 127 K CB -0.976 31.517 32.500 -0.011 0.000 0.762 127 K HN 0.513 nan 8.250 nan 0.000 0.472 128 T N -1.345 113.218 114.554 0.015 0.000 3.129 128 T HA 0.267 4.617 4.350 -0.000 0.000 0.251 128 T C 0.912 175.667 174.700 0.092 0.000 1.117 128 T CA -0.169 61.956 62.100 0.042 0.000 1.034 128 T CB 0.047 68.929 68.868 0.024 0.000 0.968 128 T HN 0.225 nan 8.240 nan 0.000 0.526 129 A N 2.210 125.112 122.820 0.136 0.000 2.492 129 A HA 0.404 4.724 4.320 -0.000 0.000 0.254 129 A C 1.154 178.938 177.584 0.334 0.000 1.091 129 A CA -0.581 51.618 52.037 0.271 0.000 0.768 129 A CB 0.146 19.322 19.000 0.293 0.000 1.028 129 A HN 0.488 nan 8.150 nan 0.000 0.498 130 R N 1.883 122.518 120.500 0.225 0.000 2.508 130 R HA 0.064 4.404 4.340 -0.000 0.000 0.300 130 R C -0.697 175.636 176.300 0.055 0.000 0.970 130 R CA 0.381 56.526 56.100 0.073 0.000 1.102 130 R CB 0.433 30.755 30.300 0.035 0.000 1.246 130 R HN 0.824 nan 8.270 nan 0.000 0.539 131 D N 0.648 121.186 120.400 0.229 0.000 2.388 131 D HA 0.022 4.662 4.640 -0.000 0.000 0.221 131 D C 0.240 176.688 176.300 0.247 0.000 1.133 131 D CA -0.412 53.702 54.000 0.190 0.000 0.831 131 D CB -0.329 40.598 40.800 0.212 0.000 0.962 131 D HN 0.201 nan 8.370 nan 0.000 0.502 132 F N -1.350 118.642 119.950 0.071 0.000 2.603 132 F HA 0.732 5.259 4.527 -0.000 0.000 0.317 132 F C -0.817 174.981 175.800 -0.004 0.000 1.066 132 F CA -1.197 56.836 58.000 0.055 0.000 0.941 132 F CB 1.375 40.453 39.000 0.129 0.000 1.291 132 F HN -0.372 nan 8.300 nan 0.000 0.472 133 Q N 2.390 122.175 119.800 -0.024 0.000 2.345 133 Q HA 0.478 4.818 4.340 -0.000 0.000 0.268 133 Q C -2.654 173.344 176.000 -0.004 0.000 1.054 133 Q CA -2.108 53.602 55.803 -0.154 0.000 0.835 133 Q CB 2.134 30.760 28.738 -0.187 0.000 1.339 133 Q HN 0.486 nan 8.270 nan 0.000 0.447 134 P HA 0.085 nan 4.420 nan 0.000 0.272 134 P C 0.026 177.320 177.300 -0.009 0.000 1.223 134 P CA 0.065 63.180 63.100 0.025 0.000 0.784 134 P CB 0.743 32.437 31.700 -0.010 0.000 0.923 135 A N 3.400 126.235 122.820 0.026 0.000 1.958 135 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 135 A C 1.757 179.341 177.584 0.000 0.000 1.178 135 A CA 2.232 54.285 52.037 0.026 0.000 0.642 135 A CB -1.308 17.728 19.000 0.060 0.000 0.816 135 A HN 0.767 nan 8.150 nan 0.000 0.453 136 N N -1.192 117.504 118.700 -0.007 0.000 2.467 136 N HA -0.035 4.705 4.740 -0.000 0.000 0.184 136 N C 0.747 176.228 175.510 -0.049 0.000 1.106 136 N CA 0.777 53.819 53.050 -0.013 0.000 0.892 136 N CB -0.089 38.396 38.487 -0.004 0.000 0.969 136 N HN 0.453 nan 8.380 nan 0.000 0.454 137 K N 0.266 120.613 120.400 -0.088 0.000 2.455 137 K HA 0.267 4.587 4.320 -0.000 0.000 0.206 137 K C 0.985 177.452 176.600 -0.222 0.000 1.027 137 K CA -0.282 55.928 56.287 -0.129 0.000 1.113 137 K CB 0.701 33.128 32.500 -0.121 0.000 0.850 137 K HN 0.156 nan 8.250 nan 0.000 0.503 138 R N 0.706 121.027 120.500 -0.298 0.000 2.153 138 R HA -0.003 4.337 4.340 -0.000 0.000 0.218 138 R C 0.817 176.656 176.300 -0.769 0.000 1.072 138 R CA 0.691 56.410 56.100 -0.636 0.000 0.990 138 R CB 0.232 30.057 30.300 -0.791 0.000 0.889 138 R HN 0.052 nan 8.270 nan 0.000 0.452 139 S N -0.314 115.176 115.700 -0.349 0.000 2.568 139 S HA 0.603 5.073 4.470 -0.000 0.000 0.293 139 S C -0.146 174.411 174.600 -0.071 0.000 1.089 139 S CA -0.950 57.169 58.200 -0.135 0.000 0.945 139 S CB 2.308 65.574 63.200 0.111 0.000 1.077 139 S HN 0.005 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.893 119.914 -0.034 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 140 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556