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 1vq6_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.828 174.900 -0.120 0.000 0.946 1 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 2 I N -1.621 118.844 120.570 -0.175 0.000 3.276 2 I HA 0.844 5.014 4.170 0.000 0.000 0.306 2 I C 0.140 176.122 176.117 -0.225 0.000 1.060 2 I CA -0.572 60.583 61.300 -0.243 0.000 1.133 2 I CB 1.545 39.294 38.000 -0.419 0.000 1.473 2 I HN 0.387 nan 8.210 nan 0.000 0.649 3 S N -0.259 115.303 115.700 -0.230 0.000 2.627 3 S HA 0.474 4.944 4.470 0.000 0.000 0.283 3 S C -1.232 173.254 174.600 -0.191 0.000 1.127 3 S CA -0.472 57.628 58.200 -0.167 0.000 0.863 3 S CB 1.178 64.350 63.200 -0.046 0.000 1.121 3 S HN 0.456 nan 8.310 nan 0.000 0.479 4 Y N 2.381 122.669 120.300 -0.020 0.000 2.713 4 Y HA 0.011 4.561 4.550 0.000 0.000 0.341 4 Y C 2.014 177.918 175.900 0.007 0.000 1.167 4 Y CA 0.050 58.161 58.100 0.017 0.000 1.503 4 Y CB 0.083 38.557 38.460 0.023 0.000 1.199 4 Y HN 0.804 nan 8.280 nan 0.000 0.525 5 S N 0.728 116.508 115.700 0.133 0.000 2.515 5 S HA 0.046 4.516 4.470 0.000 0.000 0.231 5 S C 0.405 175.007 174.600 0.004 0.000 0.987 5 S CA 0.090 58.337 58.200 0.078 0.000 0.936 5 S CB -0.210 63.071 63.200 0.136 0.000 0.766 5 S HN 0.266 nan 8.310 nan 0.000 0.528 6 V N 1.977 121.860 119.914 -0.052 0.000 2.715 6 V HA 0.394 4.514 4.120 0.000 0.000 0.310 6 V C -0.218 175.845 176.094 -0.051 0.000 1.054 6 V CA -1.101 61.104 62.300 -0.159 0.000 0.928 6 V CB 1.891 33.439 31.823 -0.458 0.000 1.007 6 V HN 0.345 nan 8.190 nan 0.000 0.437 7 E N 2.242 122.409 120.200 -0.055 0.000 2.313 7 E HA 0.686 5.036 4.350 0.000 0.000 0.272 7 E C -0.410 176.156 176.600 -0.057 0.000 1.038 7 E CA -0.437 55.939 56.400 -0.040 0.000 0.863 7 E CB 1.747 31.429 29.700 -0.030 0.000 1.060 7 E HN 0.803 nan 8.360 nan 0.000 0.402 8 A N 2.459 125.237 122.820 -0.069 0.000 2.422 8 A HA 0.202 4.522 4.320 0.000 0.000 0.302 8 A C -1.066 176.481 177.584 -0.061 0.000 1.041 8 A CA -0.843 51.148 52.037 -0.076 0.000 0.708 8 A CB 1.447 20.376 19.000 -0.118 0.000 1.257 8 A HN 0.639 nan 8.150 nan 0.000 0.414 9 D N 4.171 124.548 120.400 -0.039 0.000 2.338 9 D HA 0.167 4.807 4.640 0.000 0.000 0.255 9 D C -1.234 175.064 176.300 -0.003 0.000 1.237 9 D CA -1.467 52.525 54.000 -0.014 0.000 0.883 9 D CB 1.310 42.112 40.800 0.003 0.000 1.087 9 D HN 0.244 nan 8.370 nan 0.000 0.485 10 P HA -0.151 nan 4.420 nan 0.000 0.217 10 P C 0.648 178.024 177.300 0.125 0.000 1.148 10 P CA 0.877 63.997 63.100 0.033 0.000 0.828 10 P CB 0.470 32.182 31.700 0.021 0.000 0.783 11 D N -0.277 120.192 120.400 0.115 0.000 2.350 11 D HA -0.037 4.603 4.640 0.000 0.000 0.216 11 D C 0.895 177.381 176.300 0.311 0.000 0.968 11 D CA 1.456 55.552 54.000 0.160 0.000 0.894 11 D CB -0.022 40.822 40.800 0.072 0.000 0.909 11 D HN 0.362 nan 8.370 nan 0.000 0.520 12 T N -2.994 111.718 114.554 0.264 0.000 3.794 12 T HA 0.258 4.608 4.350 0.000 0.000 0.300 12 T C -0.001 174.672 174.700 -0.045 0.000 0.961 12 T CA -0.534 61.725 62.100 0.266 0.000 1.025 12 T CB 0.693 69.652 68.868 0.151 0.000 1.175 12 T HN -0.261 nan 8.240 nan 0.000 0.474 13 T N 1.338 115.781 114.554 -0.185 0.000 2.982 13 T HA 0.736 5.086 4.350 0.000 0.000 0.321 13 T C -1.508 172.981 174.700 -0.352 0.000 1.229 13 T CA -0.319 61.609 62.100 -0.287 0.000 1.044 13 T CB 1.751 70.537 68.868 -0.137 0.000 1.184 13 T HN 0.612 nan 8.240 nan 0.000 0.477 14 A N 3.096 125.712 122.820 -0.340 0.000 2.355 14 A HA 0.916 5.236 4.320 0.000 0.000 0.324 14 A C -0.748 176.753 177.584 -0.139 0.000 1.117 14 A CA -0.697 51.200 52.037 -0.234 0.000 0.785 14 A CB 1.250 20.102 19.000 -0.247 0.000 1.254 14 A HN 0.711 nan 8.150 nan 0.000 0.453 15 K N -0.219 120.122 120.400 -0.099 0.000 2.395 15 K HA 0.830 5.150 4.320 0.000 0.000 0.247 15 K C -0.885 175.759 176.600 0.073 0.000 0.973 15 K CA -0.571 55.683 56.287 -0.055 0.000 0.828 15 K CB 2.637 34.960 32.500 -0.296 0.000 1.272 15 K HN 1.059 nan 8.250 nan 0.000 0.439 16 A N 1.869 124.810 122.820 0.201 0.000 2.605 16 A HA 0.747 5.067 4.320 0.000 0.000 0.294 16 A C -1.586 176.075 177.584 0.129 0.000 1.062 16 A CA -0.709 51.411 52.037 0.139 0.000 0.682 16 A CB 1.523 20.557 19.000 0.058 0.000 1.278 16 A HN 0.605 nan 8.150 nan 0.000 0.410 17 M N 1.315 120.934 119.600 0.031 0.000 2.520 17 M HA 0.497 4.977 4.480 0.000 0.000 0.280 17 M C -1.713 174.537 176.300 -0.084 0.000 1.232 17 M CA -0.328 54.931 55.300 -0.068 0.000 0.892 17 M CB 2.346 34.869 32.600 -0.128 0.000 1.728 17 M HN 0.636 nan 8.290 nan 0.000 0.475 18 L N 1.894 123.044 121.223 -0.121 0.000 2.333 18 L HA 0.703 5.043 4.340 0.000 0.000 0.269 18 L C -0.601 176.214 176.870 -0.092 0.000 1.010 18 L CA -1.066 53.708 54.840 -0.110 0.000 0.818 18 L CB 1.856 43.821 42.059 -0.157 0.000 1.306 18 L HN 0.582 nan 8.230 nan 0.000 0.430 19 R N 1.449 121.908 120.500 -0.068 0.000 2.628 19 R HA 0.260 4.600 4.340 0.000 0.000 0.288 19 R C -0.482 175.790 176.300 -0.045 0.000 0.980 19 R CA -0.779 55.285 56.100 -0.060 0.000 0.891 19 R CB 1.773 32.040 30.300 -0.055 0.000 1.188 19 R HN 0.649 nan 8.270 nan 0.000 0.450 20 E N 1.492 121.664 120.200 -0.046 0.000 2.257 20 E HA -0.259 4.091 4.350 0.000 0.000 0.224 20 E C -0.368 176.216 176.600 -0.026 0.000 1.286 20 E CA 0.770 57.147 56.400 -0.038 0.000 0.716 20 E CB -0.503 29.176 29.700 -0.035 0.000 1.159 20 E HN 0.166 nan 8.360 nan 0.000 0.367 21 R N 1.129 121.617 120.500 -0.021 0.000 2.401 21 R HA 0.083 4.423 4.340 0.000 0.000 0.299 21 R C 0.441 176.744 176.300 0.004 0.000 1.064 21 R CA 0.195 56.292 56.100 -0.006 0.000 1.000 21 R CB 0.437 30.735 30.300 -0.003 0.000 0.973 21 R HN 0.314 nan 8.270 nan 0.000 0.438 22 Q N 4.678 124.482 119.800 0.006 0.000 2.452 22 Q HA 0.227 4.567 4.340 0.000 0.000 0.230 22 Q C 0.171 176.182 176.000 0.018 0.000 1.180 22 Q CA 0.210 56.016 55.803 0.005 0.000 0.914 22 Q CB 0.396 29.136 28.738 0.004 0.000 1.408 22 Q HN 0.485 nan 8.270 nan 0.000 0.520 23 M N -1.797 117.817 119.600 0.023 0.000 2.773 23 M HA 0.421 4.901 4.480 0.000 0.000 0.270 23 M C -0.775 175.531 176.300 0.009 0.000 1.238 23 M CA -1.048 54.274 55.300 0.036 0.000 0.832 23 M CB 1.664 34.316 32.600 0.087 0.000 1.672 23 M HN 0.074 nan 8.290 nan 0.000 0.480 24 S N 0.627 116.294 115.700 -0.054 0.000 2.515 24 S HA 0.145 4.615 4.470 0.000 0.000 0.285 24 S C 0.297 174.871 174.600 -0.044 0.000 1.265 24 S CA -0.323 57.760 58.200 -0.194 0.000 1.079 24 S CB -0.032 62.745 63.200 -0.706 0.000 0.877 24 S HN 0.636 nan 8.310 nan 0.000 0.493 25 F N 5.678 125.520 119.950 -0.181 0.000 2.206 25 F HA 0.106 4.633 4.527 0.000 0.000 0.298 25 F C 1.848 177.554 175.800 -0.157 0.000 1.090 25 F CA 1.463 59.389 58.000 -0.124 0.000 1.323 25 F CB -0.352 38.570 39.000 -0.130 0.000 1.028 25 F HN 0.672 nan 8.300 nan 0.000 0.492 26 K N -0.681 119.474 120.400 -0.409 0.000 2.097 26 K HA -0.186 4.134 4.320 0.000 0.000 0.206 26 K C 1.965 178.351 176.600 -0.356 0.000 1.049 26 K CA 1.875 57.818 56.287 -0.573 0.000 0.933 26 K CB -0.535 31.514 32.500 -0.751 0.000 0.717 26 K HN 0.502 nan 8.250 nan 0.000 0.442 27 H N -0.354 118.511 119.070 -0.341 0.000 2.389 27 H HA -0.017 4.539 4.556 0.000 0.000 0.299 27 H C 2.216 177.404 175.328 -0.233 0.000 1.081 27 H CA 0.765 56.640 56.048 -0.288 0.000 1.345 27 H CB 0.294 30.006 29.762 -0.083 0.000 1.393 27 H HN 0.110 nan 8.280 nan 0.000 0.520 28 S N 0.800 116.482 115.700 -0.030 0.000 2.356 28 S HA -0.126 4.344 4.470 0.000 0.000 0.223 28 S C 1.889 176.407 174.600 -0.137 0.000 1.032 28 S CA 1.036 59.252 58.200 0.026 0.000 1.005 28 S CB -0.047 63.292 63.200 0.231 0.000 0.867 28 S HN 0.389 nan 8.310 nan 0.000 0.449 29 K N 1.639 121.840 120.400 -0.331 0.000 2.074 29 K HA -0.107 4.213 4.320 0.000 0.000 0.209 29 K C 2.430 178.891 176.600 -0.231 0.000 1.048 29 K CA 1.334 57.428 56.287 -0.321 0.000 0.926 29 K CB -0.409 31.852 32.500 -0.397 0.000 0.713 29 K HN 0.348 nan 8.250 nan 0.000 0.444 30 A N 1.640 124.314 122.820 -0.245 0.000 1.858 30 A HA -0.171 4.149 4.320 0.000 0.000 0.216 30 A C 2.191 179.683 177.584 -0.153 0.000 1.190 30 A CA 1.467 53.390 52.037 -0.191 0.000 0.617 30 A CB -0.668 18.187 19.000 -0.241 0.000 0.827 30 A HN 0.186 nan 8.150 nan 0.000 0.443 31 I N -0.277 120.152 120.570 -0.234 0.000 2.179 31 I HA -0.277 3.893 4.170 0.000 0.000 0.242 31 I C 2.998 178.909 176.117 -0.344 0.000 1.088 31 I CA 0.995 62.087 61.300 -0.346 0.000 1.357 31 I CB -0.593 36.941 38.000 -0.777 0.000 1.051 31 I HN 0.380 nan 8.210 nan 0.000 0.409 32 A N 1.247 123.873 122.820 -0.323 0.000 1.837 32 A HA -0.321 3.999 4.320 0.000 0.000 0.216 32 A C 2.427 179.955 177.584 -0.094 0.000 1.210 32 A CA 2.410 54.400 52.037 -0.079 0.000 0.632 32 A CB -1.046 17.977 19.000 0.039 0.000 0.843 32 A HN 0.396 nan 8.150 nan 0.000 0.448 33 R N -0.567 119.866 120.500 -0.112 0.000 2.165 33 R HA -0.303 4.037 4.340 0.000 0.000 0.254 33 R C 2.067 178.294 176.300 -0.122 0.000 1.153 33 R CA 2.454 58.485 56.100 -0.115 0.000 0.971 33 R CB -0.340 29.875 30.300 -0.142 0.000 0.878 33 R HN 0.570 nan 8.270 nan 0.000 0.449 34 E N 0.722 120.843 120.200 -0.132 0.000 2.106 34 E HA -0.140 4.210 4.350 0.000 0.000 0.192 34 E C 1.879 178.339 176.600 -0.235 0.000 0.984 34 E CA 1.759 58.060 56.400 -0.165 0.000 0.806 34 E CB -0.199 29.442 29.700 -0.099 0.000 0.750 34 E HN 0.702 nan 8.360 nan 0.000 0.458 35 I N -1.915 118.554 120.570 -0.168 0.000 3.427 35 I HA 0.147 4.317 4.170 0.000 0.000 0.288 35 I C 1.003 177.073 176.117 -0.078 0.000 1.249 35 I CA -0.243 60.970 61.300 -0.144 0.000 1.421 35 I CB -0.213 37.769 38.000 -0.030 0.000 1.086 35 I HN -0.157 nan 8.210 nan 0.000 0.448 36 K N 2.252 122.618 120.400 -0.057 0.000 2.489 36 K HA 0.195 4.515 4.320 0.000 0.000 0.278 36 K C 1.149 177.727 176.600 -0.037 0.000 1.000 36 K CA 1.323 57.595 56.287 -0.025 0.000 1.012 36 K CB 0.232 32.721 32.500 -0.019 0.000 0.903 36 K HN 0.524 nan 8.250 nan 0.000 0.485 37 G N 2.807 111.599 108.800 -0.015 0.000 2.268 37 G HA2 -0.277 3.683 3.960 0.000 0.000 0.240 37 G HA3 -0.277 3.683 3.960 0.000 0.000 0.240 37 G C -0.047 174.838 174.900 -0.026 0.000 1.010 37 G CA 0.320 45.408 45.100 -0.020 0.000 0.618 37 G HN 0.621 nan 8.290 nan 0.000 0.516 38 K N 0.577 120.954 120.400 -0.037 0.000 2.118 38 K HA 0.505 4.825 4.320 0.000 0.000 0.240 38 K C 0.369 176.964 176.600 -0.008 0.000 1.035 38 K CA 0.115 56.380 56.287 -0.036 0.000 0.899 38 K CB 0.350 32.813 32.500 -0.061 0.000 1.085 38 K HN 0.075 nan 8.250 nan 0.000 0.498 39 T N 0.665 115.219 114.554 -0.000 0.000 2.897 39 T HA 0.149 4.499 4.350 0.000 0.000 0.294 39 T C 1.267 175.982 174.700 0.025 0.000 1.004 39 T CA -0.032 62.076 62.100 0.013 0.000 1.106 39 T CB 1.321 70.199 68.868 0.016 0.000 0.949 39 T HN 0.639 nan 8.240 nan 0.000 0.520 40 A N 3.593 126.430 122.820 0.029 0.000 1.903 40 A HA -0.067 4.253 4.320 0.000 0.000 0.219 40 A C 2.428 180.042 177.584 0.052 0.000 1.191 40 A CA 2.371 54.433 52.037 0.041 0.000 0.638 40 A CB -1.356 17.665 19.000 0.034 0.000 0.823 40 A HN 0.935 nan 8.150 nan 0.000 0.451 41 G N -0.749 108.077 108.800 0.045 0.000 2.422 41 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 41 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 41 G C 1.415 176.349 174.900 0.056 0.000 1.146 41 G CA 0.996 46.125 45.100 0.049 0.000 0.769 41 G HN 0.693 nan 8.290 nan 0.000 0.547 42 E N 0.644 120.873 120.200 0.049 0.000 2.072 42 E HA -0.018 4.332 4.350 0.000 0.000 0.191 42 E C 2.941 179.595 176.600 0.090 0.000 0.985 42 E CA 0.725 57.158 56.400 0.055 0.000 0.801 42 E CB -0.213 29.501 29.700 0.023 0.000 0.750 42 E HN 0.395 nan 8.360 nan 0.000 0.452 43 A N 1.174 124.043 122.820 0.081 0.000 1.908 43 A HA -0.178 4.142 4.320 0.000 0.000 0.218 43 A C 2.541 180.225 177.584 0.168 0.000 1.181 43 A CA 1.414 53.527 52.037 0.127 0.000 0.627 43 A CB -0.790 18.272 19.000 0.103 0.000 0.818 43 A HN 0.119 nan 8.150 nan 0.000 0.445 44 V N 0.630 120.615 119.914 0.119 0.000 2.261 44 V HA -0.264 3.856 4.120 0.000 0.000 0.246 44 V C 2.249 178.401 176.094 0.097 0.000 1.047 44 V CA 2.284 64.646 62.300 0.102 0.000 1.015 44 V CB -0.888 30.981 31.823 0.076 0.000 0.642 44 V HN 0.512 nan 8.190 nan 0.000 0.446 45 D N -1.001 119.457 120.400 0.097 0.000 2.116 45 D HA -0.236 4.404 4.640 0.000 0.000 0.193 45 D C 1.932 178.298 176.300 0.110 0.000 0.998 45 D CA 1.975 56.028 54.000 0.087 0.000 0.836 45 D CB -0.337 40.513 40.800 0.084 0.000 0.951 45 D HN 0.565 nan 8.370 nan 0.000 0.449 46 Y N 1.695 122.006 120.300 0.019 0.000 2.049 46 Y HA -0.196 4.354 4.550 0.000 0.000 0.277 46 Y C 2.380 178.290 175.900 0.017 0.000 1.143 46 Y CA 1.430 59.538 58.100 0.013 0.000 1.115 46 Y CB -0.727 37.734 38.460 0.002 0.000 0.975 46 Y HN -0.095 nan 8.280 nan 0.000 0.487 47 L N 0.208 121.417 121.223 -0.025 0.000 2.189 47 L HA -0.259 4.081 4.340 0.000 0.000 0.214 47 L C 2.201 179.009 176.870 -0.103 0.000 1.097 47 L CA 1.868 56.636 54.840 -0.120 0.000 0.764 47 L CB -0.610 41.477 42.059 0.046 0.000 0.900 47 L HN 0.436 nan 8.230 nan 0.000 0.436 48 E N -0.095 120.076 120.200 -0.048 0.000 2.158 48 E HA -0.088 4.262 4.350 0.000 0.000 0.191 48 E C 2.301 178.865 176.600 -0.061 0.000 0.982 48 E CA 0.837 57.218 56.400 -0.033 0.000 0.823 48 E CB -0.038 29.662 29.700 -0.001 0.000 0.766 48 E HN 0.488 nan 8.360 nan 0.000 0.468 49 A N 1.129 123.894 122.820 -0.091 0.000 1.968 49 A HA -0.085 4.235 4.320 0.000 0.000 0.217 49 A C 2.447 179.963 177.584 -0.113 0.000 1.169 49 A CA 0.766 52.751 52.037 -0.088 0.000 0.638 49 A CB -0.388 18.571 19.000 -0.068 0.000 0.812 49 A HN 0.081 nan 8.150 nan 0.000 0.446 50 V N 0.341 120.129 119.914 -0.211 0.000 2.270 50 V HA -0.243 3.877 4.120 0.000 0.000 0.245 50 V C 2.394 178.473 176.094 -0.024 0.000 1.043 50 V CA 1.953 64.172 62.300 -0.135 0.000 1.014 50 V CB -0.679 30.963 31.823 -0.303 0.000 0.645 50 V HN 0.573 nan 8.190 nan 0.000 0.447 51 I N 0.110 120.647 120.570 -0.056 0.000 2.335 51 I HA -0.229 3.941 4.170 0.000 0.000 0.251 51 I C 2.572 178.656 176.117 -0.055 0.000 1.129 51 I CA 1.550 62.832 61.300 -0.030 0.000 1.402 51 I CB -0.310 37.679 38.000 -0.018 0.000 1.069 51 I HN 0.342 nan 8.210 nan 0.000 0.424 52 E N 1.071 121.230 120.200 -0.068 0.000 2.208 52 E HA -0.075 4.275 4.350 0.000 0.000 0.193 52 E C 1.494 178.002 176.600 -0.153 0.000 0.988 52 E CA 1.062 57.410 56.400 -0.086 0.000 0.828 52 E CB -0.139 29.523 29.700 -0.064 0.000 0.763 52 E HN 0.448 nan 8.360 nan 0.000 0.478 53 G N 0.214 108.902 108.800 -0.187 0.000 2.131 53 G HA2 -0.205 3.755 3.960 0.000 0.000 0.223 53 G HA3 -0.205 3.755 3.960 0.000 0.000 0.223 53 G C 0.328 175.042 174.900 -0.309 0.000 0.990 53 G CA 0.417 45.227 45.100 -0.484 0.000 0.671 53 G HN 0.342 nan 8.290 nan 0.000 0.521 54 D N -0.654 119.698 120.400 -0.079 0.000 2.379 54 D HA 0.201 4.841 4.640 0.000 0.000 0.208 54 D C 0.826 177.172 176.300 0.076 0.000 1.065 54 D CA 0.602 54.597 54.000 -0.008 0.000 0.848 54 D CB 0.784 41.572 40.800 -0.020 0.000 0.949 54 D HN 0.449 nan 8.370 nan 0.000 0.509 55 Q N 1.253 121.123 119.800 0.118 0.000 2.295 55 Q HA 0.281 4.621 4.340 0.000 0.000 0.259 55 Q C -2.839 173.195 176.000 0.057 0.000 0.966 55 Q CA -1.829 54.022 55.803 0.080 0.000 0.763 55 Q CB 3.013 31.731 28.738 -0.033 0.000 1.283 55 Q HN -0.121 nan 8.270 nan 0.000 0.445 56 P HA 0.180 nan 4.420 nan 0.000 0.282 56 P C -0.762 176.435 177.300 -0.170 0.000 1.249 56 P CA -0.362 62.526 63.100 -0.353 0.000 0.806 56 P CB 1.415 32.880 31.700 -0.391 0.000 0.984 57 V N 5.344 125.106 119.914 -0.253 0.000 2.383 57 V HA 0.229 4.349 4.120 0.000 0.000 0.275 57 V C -2.029 174.053 176.094 -0.019 0.000 1.036 57 V CA -1.990 60.306 62.300 -0.007 0.000 0.889 57 V CB 0.946 32.806 31.823 0.062 0.000 0.985 57 V HN 0.536 nan 8.190 nan 0.000 0.459 58 P HA 0.150 nan 4.420 nan 0.000 0.268 58 P C -0.724 176.788 177.300 0.353 0.000 1.204 58 P CA 0.281 63.468 63.100 0.146 0.000 0.768 58 P CB 0.166 31.897 31.700 0.052 0.000 0.842 59 F N 3.092 123.092 119.950 0.084 0.000 2.311 59 F HA 0.265 4.792 4.527 0.000 0.000 0.371 59 F C 1.365 177.254 175.800 0.148 0.000 1.083 59 F CA -0.553 57.489 58.000 0.071 0.000 1.113 59 F CB 1.162 40.229 39.000 0.111 0.000 1.349 59 F HN 0.238 nan 8.300 nan 0.000 0.470 60 K N 1.502 121.861 120.400 -0.067 0.000 2.323 60 K HA -0.027 4.293 4.320 0.000 0.000 0.197 60 K C 1.468 177.964 176.600 -0.174 0.000 1.043 60 K CA 0.374 56.395 56.287 -0.443 0.000 0.997 60 K CB 0.463 32.338 32.500 -1.043 0.000 0.807 60 K HN 0.563 nan 8.250 nan 0.000 0.497 61 Q N -0.134 119.540 119.800 -0.210 0.000 2.481 61 Q HA 0.029 4.369 4.340 0.000 0.000 0.219 61 Q C 0.211 176.001 176.000 -0.349 0.000 0.920 61 Q CA 0.211 55.819 55.803 -0.326 0.000 0.915 61 Q CB 0.742 29.154 28.738 -0.543 0.000 1.057 61 Q HN 0.272 nan 8.270 nan 0.000 0.581 62 H N 1.962 120.998 119.070 -0.057 0.000 2.652 62 H HA 0.158 4.714 4.556 0.000 0.000 0.233 62 H C -0.409 174.974 175.328 0.092 0.000 1.762 62 H CA -0.026 55.998 56.048 -0.040 0.000 1.285 62 H CB -0.002 29.658 29.762 -0.170 0.000 1.668 62 H HN 0.432 nan 8.280 nan 0.000 0.550 63 N N -0.410 118.434 118.700 0.240 0.000 2.200 63 N HA -0.077 4.663 4.740 0.000 0.000 0.224 63 N C -0.006 175.636 175.510 0.220 0.000 1.179 63 N CA -0.344 52.897 53.050 0.318 0.000 0.877 63 N CB 0.100 38.813 38.487 0.377 0.000 1.072 63 N HN 0.085 nan 8.380 nan 0.000 0.519 64 S N -0.259 115.543 115.700 0.171 0.000 2.555 64 S HA 0.413 4.883 4.470 0.000 0.000 0.293 64 S C 1.411 176.076 174.600 0.108 0.000 1.248 64 S CA 0.239 58.512 58.200 0.120 0.000 1.096 64 S CB 0.054 63.312 63.200 0.097 0.000 0.881 64 S HN 0.733 nan 8.310 nan 0.000 0.498 65 G N 1.797 110.644 108.800 0.078 0.000 2.179 65 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 65 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 65 G C 0.092 175.023 174.900 0.052 0.000 0.977 65 G CA -0.053 45.078 45.100 0.052 0.000 0.641 65 G HN 1.180 nan 8.290 nan 0.000 0.533 66 V N 1.449 121.416 119.914 0.089 0.000 2.555 66 V HA 0.563 4.683 4.120 0.000 0.000 0.286 66 V C 1.467 177.583 176.094 0.035 0.000 1.044 66 V CA 0.125 62.470 62.300 0.075 0.000 1.026 66 V CB 1.216 33.117 31.823 0.130 0.000 0.981 66 V HN 0.736 nan 8.190 nan 0.000 0.480 67 G N 2.773 111.569 108.800 -0.006 0.000 2.442 67 G HA2 0.256 4.216 3.960 0.000 0.000 0.249 67 G HA3 0.256 4.216 3.960 0.000 0.000 0.249 67 G C -0.182 174.745 174.900 0.045 0.000 1.263 67 G CA -0.346 44.734 45.100 -0.032 0.000 0.846 67 G HN 0.849 nan 8.290 nan 0.000 0.555 68 H N 0.827 119.843 119.070 -0.091 0.000 2.852 68 H HA 0.171 4.727 4.556 0.000 0.000 0.362 68 H C -0.025 175.250 175.328 -0.088 0.000 1.122 68 H CA -0.051 55.929 56.048 -0.112 0.000 1.419 68 H CB 0.855 30.546 29.762 -0.118 0.000 1.401 68 H HN 0.126 nan 8.280 nan 0.000 0.609 69 K N 1.235 121.647 120.400 0.021 0.000 2.397 69 K HA 0.088 4.408 4.320 0.000 0.000 0.253 69 K C 0.752 177.348 176.600 -0.007 0.000 0.932 69 K CA -0.383 55.900 56.287 -0.007 0.000 0.795 69 K CB 2.102 34.561 32.500 -0.069 0.000 1.159 69 K HN 0.725 nan 8.250 nan 0.000 0.424 70 S N 2.314 118.021 115.700 0.012 0.000 2.368 70 S HA -0.160 4.310 4.470 0.000 0.000 0.225 70 S C 1.318 175.923 174.600 0.009 0.000 1.030 70 S CA 1.069 59.274 58.200 0.008 0.000 0.999 70 S CB -0.096 63.113 63.200 0.015 0.000 0.844 70 S HN 0.583 nan 8.310 nan 0.000 0.459 71 K N 0.798 121.210 120.400 0.020 0.000 2.360 71 K HA 0.130 4.450 4.320 0.000 0.000 0.201 71 K C 0.017 176.633 176.600 0.027 0.000 1.046 71 K CA 0.307 56.611 56.287 0.029 0.000 0.945 71 K CB -0.313 32.216 32.500 0.048 0.000 0.750 71 K HN 0.254 nan 8.250 nan 0.000 0.464 72 V N 2.534 122.457 119.914 0.015 0.000 2.521 72 V HA -0.036 4.084 4.120 0.000 0.000 0.286 72 V C -0.237 175.881 176.094 0.040 0.000 1.034 72 V CA -0.124 62.200 62.300 0.039 0.000 1.045 72 V CB 0.931 32.787 31.823 0.056 0.000 0.974 72 V HN 0.143 nan 8.190 nan 0.000 0.480 73 D N 3.442 123.874 120.400 0.053 0.000 2.256 73 D HA 0.568 5.208 4.640 0.000 0.000 0.240 73 D C 0.847 177.190 176.300 0.072 0.000 1.062 73 D CA 0.745 54.771 54.000 0.043 0.000 0.832 73 D CB 1.287 42.103 40.800 0.026 0.000 1.135 73 D HN 0.769 nan 8.370 nan 0.000 0.484 74 G N 3.485 112.326 108.800 0.069 0.000 2.179 74 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 74 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 74 G C -0.096 174.942 174.900 0.230 0.000 0.977 74 G CA 0.290 45.452 45.100 0.103 0.000 0.641 74 G HN 0.512 nan 8.290 nan 0.000 0.533 75 W N -0.196 121.058 121.300 -0.078 0.000 3.003 75 W HA 0.451 5.111 4.660 0.000 0.000 0.362 75 W C -0.123 176.305 176.519 -0.153 0.000 1.213 75 W CA 0.364 57.648 57.345 -0.101 0.000 1.157 75 W CB 1.071 30.485 29.460 -0.076 0.000 1.493 75 W HN 0.080 nan 8.180 nan 0.000 0.589 76 D N 0.604 120.489 120.400 -0.858 0.000 2.753 76 D HA 0.223 4.863 4.640 0.000 0.000 0.291 76 D C 0.407 176.428 176.300 -0.463 0.000 1.075 76 D CA 0.201 53.743 54.000 -0.763 0.000 0.946 76 D CB -0.522 39.441 40.800 -1.394 0.000 1.376 76 D HN 0.284 nan 8.370 nan 0.000 0.482 77 A N -0.066 122.502 122.820 -0.419 0.000 2.354 77 A HA 0.695 5.015 4.320 0.000 0.000 0.269 77 A C 0.493 178.117 177.584 0.067 0.000 1.109 77 A CA 0.332 52.360 52.037 -0.014 0.000 0.800 77 A CB 0.587 19.663 19.000 0.127 0.000 1.045 77 A HN 0.512 nan 8.150 nan 0.000 0.489 78 G N 0.791 109.477 108.800 -0.191 0.000 2.547 78 G HA2 0.595 4.555 3.960 0.000 0.000 0.291 78 G HA3 0.595 4.555 3.960 0.000 0.000 0.291 78 G C -1.017 173.368 174.900 -0.859 0.000 1.471 78 G CA -0.744 44.056 45.100 -0.501 0.000 0.798 78 G HN 0.815 nan 8.290 nan 0.000 0.504 79 R N -1.488 118.253 120.500 -1.266 0.000 2.962 79 R HA 0.483 4.823 4.340 0.000 0.000 0.256 79 R C -1.374 174.315 176.300 -1.019 0.000 1.199 79 R CA -0.896 54.545 56.100 -1.098 0.000 1.012 79 R CB 1.518 31.257 30.300 -0.934 0.000 1.289 79 R HN 0.501 nan 8.270 nan 0.000 0.462 80 Y N 0.190 120.336 120.300 -0.257 0.000 2.638 80 Y HA 0.307 4.857 4.550 0.000 0.000 0.367 80 Y C -2.133 173.684 175.900 -0.137 0.000 1.001 80 Y CA -2.216 55.779 58.100 -0.175 0.000 1.133 80 Y CB 0.603 38.982 38.460 -0.135 0.000 1.199 80 Y HN 0.195 nan 8.280 nan 0.000 0.642 81 P HA -0.010 nan 4.420 nan 0.000 0.262 81 P C 0.551 177.869 177.300 0.030 0.000 1.455 81 P CA 0.300 63.356 63.100 -0.074 0.000 1.217 81 P CB 0.197 31.788 31.700 -0.181 0.000 1.625 82 E N 2.459 122.695 120.200 0.060 0.000 2.150 82 E HA -0.204 4.146 4.350 0.000 0.000 0.193 82 E C 1.648 178.298 176.600 0.082 0.000 0.985 82 E CA 0.786 57.220 56.400 0.057 0.000 0.814 82 E CB -0.174 29.553 29.700 0.044 0.000 0.752 82 E HN 0.252 nan 8.360 nan 0.000 0.466 83 K N 0.889 121.356 120.400 0.113 0.000 1.991 83 K HA -0.058 4.262 4.320 0.000 0.000 0.207 83 K C 2.300 178.993 176.600 0.156 0.000 1.045 83 K CA 1.215 57.576 56.287 0.123 0.000 0.937 83 K CB -0.333 32.244 32.500 0.128 0.000 0.720 83 K HN 0.184 nan 8.250 nan 0.000 0.438 84 A N 0.676 123.616 122.820 0.200 0.000 1.940 84 A HA -0.163 4.157 4.320 0.000 0.000 0.219 84 A C 2.194 179.952 177.584 0.291 0.000 1.176 84 A CA 2.182 54.376 52.037 0.261 0.000 0.631 84 A CB -0.727 18.428 19.000 0.259 0.000 0.814 84 A HN 0.383 nan 8.150 nan 0.000 0.446 85 S N -0.470 115.319 115.700 0.150 0.000 2.368 85 S HA -0.147 4.323 4.470 0.000 0.000 0.225 85 S C 1.946 176.647 174.600 0.167 0.000 1.030 85 S CA 1.619 59.888 58.200 0.115 0.000 0.999 85 S CB -0.229 62.983 63.200 0.022 0.000 0.844 85 S HN 0.638 nan 8.310 nan 0.000 0.459 86 K N 1.145 121.624 120.400 0.130 0.000 2.147 86 K HA -0.015 4.305 4.320 0.000 0.000 0.205 86 K C 2.278 178.954 176.600 0.126 0.000 1.049 86 K CA 1.138 57.489 56.287 0.107 0.000 0.936 86 K CB -0.247 32.300 32.500 0.078 0.000 0.722 86 K HN 0.338 nan 8.250 nan 0.000 0.446 87 A N 0.488 123.406 122.820 0.163 0.000 1.929 87 A HA -0.089 4.231 4.320 0.000 0.000 0.216 87 A C 1.797 179.436 177.584 0.091 0.000 1.176 87 A CA 1.015 53.119 52.037 0.112 0.000 0.628 87 A CB -0.512 18.550 19.000 0.104 0.000 0.816 87 A HN 0.172 nan 8.150 nan 0.000 0.444 88 F N 0.098 120.074 119.950 0.043 0.000 2.293 88 F HA -0.017 4.510 4.527 0.000 0.000 0.300 88 F C 2.003 177.828 175.800 0.042 0.000 1.086 88 F CA 0.818 58.844 58.000 0.043 0.000 1.375 88 F CB -0.265 38.767 39.000 0.052 0.000 1.045 88 F HN 0.105 nan 8.300 nan 0.000 0.516 89 L N -0.580 120.765 121.223 0.205 0.000 2.093 89 L HA -0.209 4.131 4.340 0.000 0.000 0.208 89 L C 2.005 178.920 176.870 0.076 0.000 1.085 89 L CA 1.151 56.067 54.840 0.127 0.000 0.755 89 L CB -0.596 41.523 42.059 0.099 0.000 0.904 89 L HN 0.031 nan 8.230 nan 0.000 0.435 90 D N 0.019 120.451 120.400 0.054 0.000 2.144 90 D HA -0.179 4.461 4.640 0.000 0.000 0.199 90 D C 2.074 178.376 176.300 0.003 0.000 0.984 90 D CA 1.006 55.019 54.000 0.023 0.000 0.834 90 D CB -0.066 40.740 40.800 0.009 0.000 0.955 90 D HN 0.145 nan 8.370 nan 0.000 0.465 91 L N 0.430 121.639 121.223 -0.024 0.000 2.046 91 L HA -0.086 4.254 4.340 0.000 0.000 0.208 91 L C 2.127 178.998 176.870 0.002 0.000 1.077 91 L CA 1.295 56.103 54.840 -0.053 0.000 0.747 91 L CB -0.307 41.650 42.059 -0.170 0.000 0.896 91 L HN -0.011 nan 8.230 nan 0.000 0.432 92 L N -0.839 120.408 121.223 0.041 0.000 2.109 92 L HA -0.142 4.198 4.340 0.000 0.000 0.207 92 L C 2.514 179.411 176.870 0.044 0.000 1.086 92 L CA 1.296 56.170 54.840 0.056 0.000 0.760 92 L CB -0.557 41.554 42.059 0.088 0.000 0.910 92 L HN 0.402 nan 8.230 nan 0.000 0.437 93 E N 0.647 120.872 120.200 0.041 0.000 2.110 93 E HA -0.276 4.074 4.350 0.000 0.000 0.193 93 E C 1.858 178.475 176.600 0.028 0.000 0.988 93 E CA 1.663 58.084 56.400 0.035 0.000 0.804 93 E CB 0.083 29.802 29.700 0.032 0.000 0.745 93 E HN 0.434 nan 8.360 nan 0.000 0.458 94 N N -0.049 118.664 118.700 0.021 0.000 2.092 94 N HA -0.113 4.627 4.740 0.000 0.000 0.189 94 N C 1.748 177.272 175.510 0.024 0.000 1.040 94 N CA 1.815 54.875 53.050 0.017 0.000 0.845 94 N CB -0.274 38.218 38.487 0.009 0.000 1.017 94 N HN 0.221 nan 8.380 nan 0.000 0.426 95 A N 0.264 123.098 122.820 0.024 0.000 1.869 95 A HA -0.176 4.144 4.320 0.000 0.000 0.218 95 A C 2.360 179.957 177.584 0.021 0.000 1.203 95 A CA 2.103 54.154 52.037 0.022 0.000 0.638 95 A CB -1.263 17.750 19.000 0.022 0.000 0.831 95 A HN 0.221 nan 8.150 nan 0.000 0.450 96 V N -0.156 119.775 119.914 0.029 0.000 2.594 96 V HA -0.158 3.962 4.120 0.000 0.000 0.253 96 V C 2.681 178.808 176.094 0.055 0.000 1.069 96 V CA 1.777 64.100 62.300 0.038 0.000 1.082 96 V CB -1.344 30.504 31.823 0.042 0.000 0.680 96 V HN 0.674 nan 8.190 nan 0.000 0.469 97 G N 0.296 109.126 108.800 0.049 0.000 2.414 97 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 97 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 97 G C 1.343 176.293 174.900 0.083 0.000 1.188 97 G CA 1.015 46.149 45.100 0.056 0.000 0.783 97 G HN 0.604 nan 8.290 nan 0.000 0.537 98 N N 1.188 119.929 118.700 0.068 0.000 2.104 98 N HA -0.127 4.613 4.740 0.000 0.000 0.190 98 N C 2.576 178.174 175.510 0.146 0.000 1.024 98 N CA 0.860 53.967 53.050 0.096 0.000 0.853 98 N CB -0.214 38.307 38.487 0.057 0.000 1.008 98 N HN 0.355 nan 8.380 nan 0.000 0.424 99 A N 2.113 124.993 122.820 0.100 0.000 1.881 99 A HA -0.277 4.043 4.320 0.000 0.000 0.219 99 A C 1.801 179.538 177.584 0.256 0.000 1.215 99 A CA 2.116 54.227 52.037 0.124 0.000 0.648 99 A CB -0.676 18.354 19.000 0.050 0.000 0.832 99 A HN 0.225 nan 8.150 nan 0.000 0.455 100 D N -1.701 118.809 120.400 0.183 0.000 2.097 100 D HA -0.151 4.489 4.640 0.000 0.000 0.195 100 D C 1.702 178.095 176.300 0.155 0.000 0.989 100 D CA 1.783 55.879 54.000 0.161 0.000 0.827 100 D CB -0.696 40.175 40.800 0.119 0.000 0.966 100 D HN 0.728 nan 8.370 nan 0.000 0.456 101 H N 0.704 119.822 119.070 0.080 0.000 2.557 101 H HA -0.034 4.522 4.556 0.000 0.000 0.287 101 H C 1.310 176.677 175.328 0.065 0.000 1.043 101 H CA 1.170 57.253 56.048 0.059 0.000 1.226 101 H CB 0.106 29.898 29.762 0.050 0.000 1.361 101 H HN 0.154 nan 8.280 nan 0.000 0.592 102 Q N -1.525 118.347 119.800 0.119 0.000 2.247 102 Q HA 0.200 4.540 4.340 0.000 0.000 0.211 102 Q C 1.091 177.039 176.000 -0.086 0.000 0.861 102 Q CA 0.302 56.153 55.803 0.081 0.000 0.949 102 Q CB 1.206 30.149 28.738 0.341 0.000 1.115 102 Q HN 0.621 nan 8.270 nan 0.000 0.507 103 G N 0.424 109.186 108.800 -0.063 0.000 2.176 103 G HA2 -0.247 3.713 3.960 0.000 0.000 0.232 103 G HA3 -0.247 3.713 3.960 0.000 0.000 0.232 103 G C -0.086 174.705 174.900 -0.183 0.000 0.986 103 G CA -0.307 44.692 45.100 -0.167 0.000 0.643 103 G HN 0.227 nan 8.290 nan 0.000 0.522 104 F N 0.655 120.604 119.950 -0.001 0.000 2.362 104 F HA 0.579 5.106 4.527 0.000 0.000 0.311 104 F C 0.759 176.565 175.800 0.011 0.000 1.161 104 F CA -0.564 57.438 58.000 0.005 0.000 1.085 104 F CB 0.574 39.580 39.000 0.009 0.000 1.311 104 F HN -0.074 nan 8.300 nan 0.000 0.524 105 D N 0.585 121.135 120.400 0.251 0.000 2.479 105 D HA 0.184 4.824 4.640 0.000 0.000 0.218 105 D C 1.097 177.469 176.300 0.120 0.000 1.131 105 D CA 0.042 54.124 54.000 0.137 0.000 0.916 105 D CB 0.839 41.699 40.800 0.100 0.000 1.022 105 D HN 0.615 nan 8.370 nan 0.000 0.515 106 G N 3.422 112.286 108.800 0.108 0.000 2.672 106 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 106 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 106 G C 1.171 176.099 174.900 0.047 0.000 1.238 106 G CA 0.820 45.962 45.100 0.069 0.000 0.791 106 G HN 0.586 nan 8.290 nan 0.000 0.606 107 E N 0.791 121.020 120.200 0.049 0.000 2.130 107 E HA -0.108 4.242 4.350 0.000 0.000 0.196 107 E C 2.750 179.372 176.600 0.037 0.000 0.998 107 E CA 0.862 57.287 56.400 0.042 0.000 0.806 107 E CB -0.262 29.463 29.700 0.042 0.000 0.738 107 E HN 0.451 nan 8.360 nan 0.000 0.459 108 A N 0.944 123.789 122.820 0.041 0.000 2.168 108 A HA -0.001 4.319 4.320 0.000 0.000 0.215 108 A C 1.270 178.871 177.584 0.030 0.000 1.152 108 A CA 0.234 52.293 52.037 0.037 0.000 0.716 108 A CB -0.283 18.744 19.000 0.044 0.000 0.794 108 A HN 0.107 nan 8.150 nan 0.000 0.465 109 M N 0.571 120.183 119.600 0.022 0.000 2.240 109 M HA 0.122 4.602 4.480 0.000 0.000 0.333 109 M C -0.191 176.106 176.300 -0.004 0.000 1.110 109 M CA 0.337 55.635 55.300 -0.004 0.000 1.173 109 M CB 0.699 33.270 32.600 -0.050 0.000 1.458 109 M HN 0.098 nan 8.290 nan 0.000 0.458 110 T N 3.246 117.794 114.554 -0.009 0.000 2.845 110 T HA 0.402 4.752 4.350 0.000 0.000 0.288 110 T C 0.341 175.041 174.700 0.000 0.000 0.980 110 T CA -0.515 61.584 62.100 -0.002 0.000 1.071 110 T CB 0.374 69.242 68.868 -0.000 0.000 0.941 110 T HN 0.436 nan 8.240 nan 0.000 0.487 111 I N 3.950 124.527 120.570 0.012 0.000 2.349 111 I HA 0.074 4.244 4.170 0.000 0.000 0.302 111 I C 1.762 177.903 176.117 0.040 0.000 1.180 111 I CA 0.027 61.344 61.300 0.028 0.000 1.405 111 I CB 0.174 38.194 38.000 0.034 0.000 1.474 111 I HN 0.691 nan 8.210 nan 0.000 0.632 112 K N 5.270 125.700 120.400 0.051 0.000 2.155 112 K HA -0.060 4.260 4.320 0.000 0.000 0.203 112 K C 0.550 177.244 176.600 0.158 0.000 1.052 112 K CA 1.110 57.439 56.287 0.071 0.000 0.948 112 K CB 0.342 32.870 32.500 0.047 0.000 0.728 112 K HN 0.589 nan 8.250 nan 0.000 0.448 113 H N -1.160 117.931 119.070 0.036 0.000 2.974 113 H HA 0.348 4.904 4.556 0.000 0.000 0.366 113 H C -2.164 173.215 175.328 0.086 0.000 1.155 113 H CA -0.786 55.299 56.048 0.061 0.000 1.186 113 H CB 2.282 32.090 29.762 0.076 0.000 1.799 113 H HN -0.076 nan 8.280 nan 0.000 0.541 114 V N 3.783 123.473 119.914 -0.373 0.000 2.766 114 V HA 0.648 4.768 4.120 0.000 0.000 0.286 114 V C -1.893 174.058 176.094 -0.239 0.000 1.237 114 V CA 0.200 62.362 62.300 -0.230 0.000 0.934 114 V CB 0.908 32.740 31.823 0.016 0.000 1.068 114 V HN 0.966 nan 8.190 nan 0.000 0.451 115 A N 5.378 128.071 122.820 -0.212 0.000 2.486 115 A HA 1.029 5.349 4.320 0.000 0.000 0.300 115 A C -0.295 177.314 177.584 0.042 0.000 1.048 115 A CA -0.082 51.902 52.037 -0.089 0.000 0.696 115 A CB 1.977 20.935 19.000 -0.069 0.000 1.278 115 A HN 2.203 nan 8.150 nan 0.000 0.405 116 A N 1.346 124.164 122.820 -0.003 0.000 2.303 116 A HA 0.798 5.118 4.320 0.000 0.000 0.317 116 A C -0.738 176.911 177.584 0.108 0.000 1.149 116 A CA -0.321 51.816 52.037 0.167 0.000 0.822 116 A CB 0.360 19.483 19.000 0.206 0.000 1.131 116 A HN 0.972 nan 8.150 nan 0.000 0.493 117 H N 0.165 119.419 119.070 0.306 0.000 2.856 117 H HA 0.385 4.941 4.556 0.000 0.000 0.355 117 H C -0.620 174.556 175.328 -0.254 0.000 1.079 117 H CA -0.597 55.519 56.048 0.114 0.000 1.240 117 H CB 1.538 31.303 29.762 0.005 0.000 1.701 117 H HN 0.672 nan 8.280 nan 0.000 0.527 118 K N 2.733 122.677 120.400 -0.759 0.000 2.310 118 K HA 0.188 4.508 4.320 0.000 0.000 0.290 118 K C -0.003 176.390 176.600 -0.345 0.000 1.077 118 K CA -0.112 55.677 56.287 -0.829 0.000 0.922 118 K CB 0.401 32.156 32.500 -1.242 0.000 1.057 118 K HN 0.453 nan 8.250 nan 0.000 0.479 119 V N 3.018 122.804 119.914 -0.214 0.000 3.608 119 V HA 0.230 4.350 4.120 0.000 0.000 0.269 119 V C 0.872 176.895 176.094 -0.118 0.000 1.245 119 V CA 0.696 62.917 62.300 -0.132 0.000 1.138 119 V CB -0.073 31.693 31.823 -0.095 0.000 0.841 119 V HN 1.039 nan 8.190 nan 0.000 0.451 120 G N -0.130 108.588 108.800 -0.138 0.000 2.327 120 G HA2 0.333 4.293 3.960 0.000 0.000 0.291 120 G HA3 0.333 4.293 3.960 0.000 0.000 0.291 120 G C -1.789 173.051 174.900 -0.099 0.000 1.290 120 G CA -0.714 44.324 45.100 -0.104 0.000 0.857 120 G HN 0.129 nan 8.290 nan 0.000 0.520 121 E N -0.172 119.986 120.200 -0.071 0.000 2.275 121 E HA 0.337 4.687 4.350 0.000 0.000 0.270 121 E C -0.877 175.701 176.600 -0.037 0.000 0.882 121 E CA -0.700 55.664 56.400 -0.060 0.000 0.758 121 E CB 2.775 32.439 29.700 -0.059 0.000 1.195 121 E HN 0.537 nan 8.360 nan 0.000 0.419 122 Q N 3.298 123.080 119.800 -0.029 0.000 2.344 122 Q HA 0.060 4.400 4.340 0.000 0.000 0.253 122 Q C -0.556 175.446 176.000 0.002 0.000 1.050 122 Q CA -0.167 55.630 55.803 -0.010 0.000 0.912 122 Q CB 0.570 29.307 28.738 -0.002 0.000 1.258 122 Q HN 0.393 nan 8.270 nan 0.000 0.443 123 Q N 2.310 122.115 119.800 0.008 0.000 2.337 123 Q HA 0.322 4.662 4.340 0.000 0.000 0.270 123 Q C -0.101 175.930 176.000 0.052 0.000 1.002 123 Q CA 0.251 56.068 55.803 0.023 0.000 0.888 123 Q CB 1.149 29.897 28.738 0.017 0.000 1.222 123 Q HN 0.756 nan 8.270 nan 0.000 0.400 124 G N 1.387 110.240 108.800 0.088 0.000 2.730 124 G HA2 0.677 4.637 3.960 0.000 0.000 0.289 124 G HA3 0.677 4.637 3.960 0.000 0.000 0.289 124 G C -1.348 173.646 174.900 0.157 0.000 1.341 124 G CA -0.634 44.551 45.100 0.141 0.000 0.932 124 G HN 0.387 nan 8.290 nan 0.000 0.481 125 R N -0.474 120.108 120.500 0.138 0.000 2.533 125 R HA 0.544 4.884 4.340 0.000 0.000 0.288 125 R C -1.138 175.171 176.300 0.015 0.000 1.039 125 R CA -0.837 55.319 56.100 0.093 0.000 0.909 125 R CB 1.693 32.018 30.300 0.041 0.000 1.195 125 R HN 0.491 nan 8.270 nan 0.000 0.438 126 K N 4.790 125.189 120.400 -0.002 0.000 2.339 126 K HA 0.543 4.863 4.320 0.000 0.000 0.264 126 K C -2.615 173.898 176.600 -0.145 0.000 0.986 126 K CA -2.226 53.925 56.287 -0.226 0.000 0.866 126 K CB 1.449 33.662 32.500 -0.478 0.000 1.103 126 K HN 0.262 nan 8.250 nan 0.000 0.441 127 P HA 0.103 nan 4.420 nan 0.000 0.264 127 P C -0.712 176.532 177.300 -0.094 0.000 1.193 127 P CA -0.074 62.968 63.100 -0.097 0.000 0.763 127 P CB 0.639 32.282 31.700 -0.095 0.000 0.810 128 R N 2.002 122.472 120.500 -0.051 0.000 2.893 128 R HA 0.770 5.110 4.340 0.000 0.000 0.245 128 R C 0.084 176.369 176.300 -0.025 0.000 1.192 128 R CA -1.147 54.932 56.100 -0.034 0.000 1.077 128 R CB 0.611 30.908 30.300 -0.006 0.000 1.253 128 R HN 0.416 nan 8.270 nan 0.000 0.505 129 A N 0.689 123.500 122.820 -0.015 0.000 2.327 129 A HA 0.379 4.699 4.320 0.000 0.000 0.255 129 A C 0.409 177.989 177.584 -0.007 0.000 1.099 129 A CA -0.136 51.894 52.037 -0.012 0.000 0.801 129 A CB 0.047 19.043 19.000 -0.007 0.000 1.062 129 A HN 0.755 nan 8.150 nan 0.000 0.496 130 M N -1.354 118.242 119.600 -0.006 0.000 2.908 130 M HA -0.188 4.292 4.480 0.000 0.000 0.191 130 M C 0.983 177.281 176.300 -0.004 0.000 0.619 130 M CA 1.599 56.897 55.300 -0.003 0.000 0.709 130 M CB -2.753 29.847 32.600 0.000 0.000 2.554 130 M HN 2.486 nan 8.290 nan 0.000 0.356 131 G N 0.567 109.363 108.800 -0.008 0.000 2.160 131 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 131 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 131 G C 0.082 174.978 174.900 -0.007 0.000 1.022 131 G CA 0.728 45.823 45.100 -0.009 0.000 0.741 131 G HN 0.853 nan 8.290 nan 0.000 0.508 132 R N -0.162 120.335 120.500 -0.006 0.000 2.892 132 R HA 0.877 5.217 4.340 0.000 0.000 0.265 132 R C -0.345 175.953 176.300 -0.003 0.000 1.025 132 R CA 0.048 56.148 56.100 -0.001 0.000 0.982 132 R CB 1.729 32.032 30.300 0.005 0.000 1.185 132 R HN 0.900 nan 8.270 nan 0.000 0.484 133 A N 0.874 123.697 122.820 0.004 0.000 2.469 133 A HA 0.688 5.008 4.320 0.000 0.000 0.299 133 A C -1.170 176.432 177.584 0.030 0.000 1.098 133 A CA -0.508 51.533 52.037 0.006 0.000 0.737 133 A CB 1.797 20.796 19.000 -0.000 0.000 1.312 133 A HN 0.906 nan 8.150 nan 0.000 0.414 134 S N -0.373 115.359 115.700 0.053 0.000 2.651 134 S HA 0.817 5.287 4.470 0.000 0.000 0.279 134 S C -0.074 174.611 174.600 0.142 0.000 1.148 134 S CA -0.189 58.064 58.200 0.089 0.000 0.837 134 S CB 1.087 64.349 63.200 0.102 0.000 1.138 134 S HN 2.231 nan 8.310 nan 0.000 0.478 135 A N 1.013 123.914 122.820 0.135 0.000 2.498 135 A HA 0.414 4.734 4.320 0.000 0.000 0.239 135 A C -0.395 177.356 177.584 0.279 0.000 1.068 135 A CA -0.184 51.944 52.037 0.153 0.000 0.766 135 A CB -0.179 18.866 19.000 0.075 0.000 1.003 135 A HN 0.913 nan 8.150 nan 0.000 0.497 136 W N 4.313 125.610 121.300 -0.005 0.000 2.162 136 W HA 0.203 4.863 4.660 0.000 0.000 0.292 136 W C -1.178 175.337 176.519 -0.008 0.000 0.998 136 W CA -0.782 56.560 57.345 -0.005 0.000 1.570 136 W CB 0.816 30.275 29.460 -0.002 0.000 1.644 136 W HN 0.824 nan 8.180 nan 0.000 0.360 137 N N 1.167 119.826 118.700 -0.067 0.000 2.485 137 N HA 0.450 5.190 4.740 0.000 0.000 0.280 137 N C -0.664 174.776 175.510 -0.116 0.000 1.205 137 N CA -0.304 52.712 53.050 -0.057 0.000 0.959 137 N CB 1.685 40.144 38.487 -0.046 0.000 1.206 137 N HN -0.083 nan 8.380 nan 0.000 0.545 138 S N 0.795 116.454 115.700 -0.068 0.000 2.519 138 S HA 0.515 4.985 4.470 0.000 0.000 0.309 138 S C -2.639 171.921 174.600 -0.066 0.000 1.100 138 S CA -1.071 57.087 58.200 -0.070 0.000 1.059 138 S CB 2.091 65.272 63.200 -0.032 0.000 1.008 138 S HN 0.323 nan 8.310 nan 0.000 0.478 139 P HA 0.246 nan 4.420 nan 0.000 0.271 139 P C -0.954 176.311 177.300 -0.058 0.000 1.218 139 P CA -0.376 62.679 63.100 -0.075 0.000 0.780 139 P CB 0.396 32.063 31.700 -0.056 0.000 0.901 140 Q N 0.867 120.618 119.800 -0.080 0.000 2.333 140 Q HA 0.515 4.855 4.340 0.000 0.000 0.268 140 Q C -1.105 174.849 176.000 -0.076 0.000 1.007 140 Q CA -0.829 54.937 55.803 -0.062 0.000 0.810 140 Q CB 1.895 30.595 28.738 -0.063 0.000 1.264 140 Q HN 0.173 nan 8.270 nan 0.000 0.452 141 V N 1.939 121.838 119.914 -0.024 0.000 2.628 141 V HA 0.420 4.540 4.120 0.000 0.000 0.306 141 V C -0.755 175.341 176.094 0.003 0.000 1.045 141 V CA -0.771 61.537 62.300 0.013 0.000 0.905 141 V CB 2.204 34.109 31.823 0.137 0.000 0.997 141 V HN 0.684 nan 8.190 nan 0.000 0.436 142 D N 1.511 121.924 120.400 0.021 0.000 2.350 142 D HA 0.677 5.317 4.640 0.000 0.000 0.245 142 D C -1.183 175.141 176.300 0.039 0.000 1.036 142 D CA -0.028 53.963 54.000 -0.014 0.000 0.848 142 D CB 2.243 43.011 40.800 -0.054 0.000 1.307 142 D HN 0.415 nan 8.370 nan 0.000 0.469 143 V N 2.018 121.899 119.914 -0.055 0.000 2.668 143 V HA 0.439 4.559 4.120 0.000 0.000 0.304 143 V C -1.367 174.657 176.094 -0.116 0.000 1.071 143 V CA -0.685 61.580 62.300 -0.059 0.000 0.894 143 V CB 1.773 33.450 31.823 -0.243 0.000 1.008 143 V HN 0.599 nan 8.190 nan 0.000 0.425 144 E N 6.115 126.269 120.200 -0.076 0.000 2.204 144 E HA 0.703 5.053 4.350 0.000 0.000 0.276 144 E C -1.239 175.352 176.600 -0.014 0.000 0.974 144 E CA -0.913 55.425 56.400 -0.103 0.000 0.815 144 E CB 2.613 32.226 29.700 -0.146 0.000 1.119 144 E HN 0.531 nan 8.360 nan 0.000 0.393 145 L N 3.109 124.399 121.223 0.112 0.000 2.436 145 L HA 0.527 4.867 4.340 0.000 0.000 0.268 145 L C -1.781 175.201 176.870 0.187 0.000 0.974 145 L CA -0.586 54.318 54.840 0.107 0.000 0.826 145 L CB 1.768 43.858 42.059 0.052 0.000 1.291 145 L HN 0.732 nan 8.230 nan 0.000 0.406 146 I N 6.114 126.778 120.570 0.158 0.000 2.439 146 I HA 0.357 4.527 4.170 0.000 0.000 0.283 146 I C -0.763 175.374 176.117 0.032 0.000 1.023 146 I CA -0.486 60.873 61.300 0.098 0.000 1.100 146 I CB 1.604 39.689 38.000 0.142 0.000 1.238 146 I HN 0.474 nan 8.210 nan 0.000 0.445 147 L N 5.849 127.050 121.223 -0.037 0.000 2.375 147 L HA 0.497 4.837 4.340 0.000 0.000 0.271 147 L C 0.100 176.891 176.870 -0.132 0.000 1.107 147 L CA -0.108 54.688 54.840 -0.075 0.000 0.806 147 L CB 1.223 43.217 42.059 -0.108 0.000 1.146 147 L HN 0.612 nan 8.230 nan 0.000 0.447 148 E N 1.262 121.399 120.200 -0.106 0.000 2.367 148 E HA 0.248 4.598 4.350 0.000 0.000 0.273 148 E C -1.252 175.301 176.600 -0.079 0.000 0.903 148 E CA -0.760 55.574 56.400 -0.109 0.000 0.764 148 E CB 1.751 31.422 29.700 -0.048 0.000 1.252 148 E HN 0.501 nan 8.360 nan 0.000 0.446 149 E N 3.197 123.369 120.200 -0.048 0.000 2.376 149 E HA 0.124 4.474 4.350 0.000 0.000 0.266 149 E C -1.989 174.631 176.600 0.034 0.000 1.009 149 E CA -1.290 55.135 56.400 0.041 0.000 0.902 149 E CB 0.527 30.314 29.700 0.144 0.000 0.972 149 E HN 0.329 nan 8.360 nan 0.000 0.439 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.116 63.100 0.027 0.000 0.800 150 P CB 0.000 31.717 31.700 0.029 0.000 0.726