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 1b4a_1_F DATA FIRST_RESID 4 DATA SEQUENCE GQRHIKIREI IMSNDIETQD ELVDRLREAG FNVTQATVSR DIKEMQLVKV DATA SEQUENCE PMANGRYKYS LPSDQRFNPL QKLKRALVDV FIKLDGTGNL LVLRTLPGNA DATA SEQUENCE HAIGVLLDNL DWDEIVGTIC GDDTCLIICR TPKDAKKVSN QLLSML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 4 G C 0.000 174.908 174.900 0.013 0.000 0.946 4 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 5 Q N 0.321 120.156 119.800 0.059 0.000 2.082 5 Q HA -0.227 4.114 4.340 0.001 0.000 0.211 5 Q C 2.535 178.612 176.000 0.128 0.000 1.002 5 Q CA 2.259 58.150 55.803 0.147 0.000 0.868 5 Q CB -0.151 28.725 28.738 0.230 0.000 0.931 5 Q HN 0.457 nan 8.270 nan 0.000 0.414 6 R N -0.715 119.853 120.500 0.113 0.000 2.073 6 R HA -0.136 4.205 4.340 0.001 0.000 0.234 6 R C 2.130 178.377 176.300 -0.088 0.000 1.134 6 R CA 1.481 57.505 56.100 -0.127 0.000 0.952 6 R CB -0.206 30.124 30.300 0.051 0.000 0.850 6 R HN 0.501 nan 8.270 nan 0.000 0.433 7 H N -0.463 118.531 119.070 -0.128 0.000 2.421 7 H HA -0.104 4.453 4.556 0.001 0.000 0.298 7 H C 2.016 177.276 175.328 -0.113 0.000 1.087 7 H CA 0.951 56.930 56.048 -0.115 0.000 1.330 7 H CB 0.233 29.954 29.762 -0.067 0.000 1.388 7 H HN 0.209 nan 8.280 nan 0.000 0.526 8 I N 0.908 121.502 120.570 0.039 0.000 2.353 8 I HA -0.188 3.982 4.170 0.001 0.000 0.248 8 I C 2.402 178.485 176.117 -0.055 0.000 1.119 8 I CA 1.118 62.418 61.300 0.000 0.000 1.417 8 I CB -0.485 37.529 38.000 0.024 0.000 1.078 8 I HN 0.138 nan 8.210 nan 0.000 0.421 9 K N 1.389 121.708 120.400 -0.135 0.000 2.217 9 K HA -0.038 4.283 4.320 0.001 0.000 0.202 9 K C 1.969 178.450 176.600 -0.197 0.000 1.051 9 K CA 0.913 57.085 56.287 -0.191 0.000 0.952 9 K CB -0.100 32.147 32.500 -0.422 0.000 0.736 9 K HN 0.154 nan 8.250 nan 0.000 0.453 10 I N 0.598 121.035 120.570 -0.222 0.000 2.394 10 I HA -0.210 3.960 4.170 0.001 0.000 0.251 10 I C 2.217 178.245 176.117 -0.149 0.000 1.136 10 I CA 0.996 62.171 61.300 -0.209 0.000 1.425 10 I CB -0.077 37.768 38.000 -0.258 0.000 1.079 10 I HN 0.122 nan 8.210 nan 0.000 0.425 11 R N 0.264 120.697 120.500 -0.111 0.000 2.075 11 R HA -0.180 4.160 4.340 0.001 0.000 0.232 11 R C 2.170 178.437 176.300 -0.055 0.000 1.126 11 R CA 1.419 57.475 56.100 -0.073 0.000 0.963 11 R CB -0.224 30.049 30.300 -0.045 0.000 0.858 11 R HN 0.322 nan 8.270 nan 0.000 0.435 12 E N 0.550 120.719 120.200 -0.052 0.000 2.047 12 E HA -0.108 4.243 4.350 0.001 0.000 0.191 12 E C 1.904 178.482 176.600 -0.036 0.000 0.987 12 E CA 0.979 57.358 56.400 -0.034 0.000 0.799 12 E CB 0.007 29.692 29.700 -0.024 0.000 0.752 12 E HN 0.233 nan 8.360 nan 0.000 0.449 13 I N 0.726 121.262 120.570 -0.056 0.000 2.127 13 I HA -0.282 3.888 4.170 0.001 0.000 0.241 13 I C 1.955 178.052 176.117 -0.034 0.000 1.075 13 I CA 0.759 62.029 61.300 -0.049 0.000 1.334 13 I CB -0.338 37.616 38.000 -0.077 0.000 1.040 13 I HN 0.183 nan 8.210 nan 0.000 0.405 14 I N 0.057 120.598 120.570 -0.049 0.000 2.335 14 I HA -0.292 3.878 4.170 0.001 0.000 0.251 14 I C 2.449 178.565 176.117 -0.003 0.000 1.129 14 I CA 1.942 63.231 61.300 -0.018 0.000 1.402 14 I CB -0.821 37.153 38.000 -0.044 0.000 1.069 14 I HN 0.362 nan 8.210 nan 0.000 0.424 15 M N -0.985 118.606 119.600 -0.015 0.000 2.394 15 M HA -0.067 4.414 4.480 0.001 0.000 0.266 15 M C 2.138 178.435 176.300 -0.005 0.000 1.098 15 M CA 0.846 56.141 55.300 -0.009 0.000 1.149 15 M CB 0.111 32.704 32.600 -0.012 0.000 1.369 15 M HN 0.025 nan 8.290 nan 0.000 0.450 16 S N 0.404 116.101 115.700 -0.006 0.000 2.558 16 S HA 0.129 4.600 4.470 0.001 0.000 0.217 16 S C 0.194 174.794 174.600 0.001 0.000 0.975 16 S CA -0.058 58.141 58.200 -0.002 0.000 0.912 16 S CB -0.029 63.170 63.200 -0.002 0.000 0.776 16 S HN 0.398 nan 8.310 nan 0.000 0.526 17 N N 0.520 119.222 118.700 0.003 0.000 2.902 17 N HA 0.266 5.007 4.740 0.001 0.000 0.268 17 N C -2.045 173.473 175.510 0.014 0.000 1.450 17 N CA -0.539 52.516 53.050 0.008 0.000 0.819 17 N CB 1.049 39.541 38.487 0.010 0.000 1.540 17 N HN -0.005 nan 8.380 nan 0.000 0.545 18 D N 0.973 121.383 120.400 0.017 0.000 2.540 18 D HA 0.300 4.940 4.640 0.001 0.000 0.251 18 D C -0.239 176.083 176.300 0.038 0.000 1.159 18 D CA -0.275 53.736 54.000 0.019 0.000 0.974 18 D CB 0.393 41.195 40.800 0.003 0.000 0.996 18 D HN 0.253 nan 8.370 nan 0.000 0.512 19 I N 2.109 122.725 120.570 0.077 0.000 2.421 19 I HA 0.055 4.225 4.170 0.001 0.000 0.291 19 I C 1.240 177.431 176.117 0.123 0.000 1.089 19 I CA 0.110 61.493 61.300 0.138 0.000 1.354 19 I CB 0.325 38.456 38.000 0.218 0.000 1.413 19 I HN 0.356 nan 8.210 nan 0.000 0.513 20 E N 2.848 123.078 120.200 0.049 0.000 2.431 20 E HA 0.037 4.387 4.350 0.001 0.000 0.200 20 E C 0.628 177.181 176.600 -0.078 0.000 0.995 20 E CA 0.250 56.620 56.400 -0.050 0.000 0.915 20 E CB 0.681 30.374 29.700 -0.012 0.000 0.930 20 E HN 0.637 nan 8.360 nan 0.000 0.496 21 T N -0.935 113.661 114.554 0.070 0.000 2.896 21 T HA 0.072 4.422 4.350 0.001 0.000 0.297 21 T C 0.382 175.245 174.700 0.272 0.000 1.108 21 T CA -0.589 61.580 62.100 0.116 0.000 1.004 21 T CB 2.242 71.145 68.868 0.058 0.000 1.159 21 T HN -0.087 nan 8.240 nan 0.000 0.499 22 Q N 0.645 120.584 119.800 0.231 0.000 2.124 22 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 22 Q C 1.025 177.063 176.000 0.064 0.000 0.977 22 Q CA 2.047 57.939 55.803 0.149 0.000 0.850 22 Q CB -0.018 28.779 28.738 0.100 0.000 0.901 22 Q HN 0.716 nan 8.270 nan 0.000 0.429 23 D N 0.465 120.900 120.400 0.058 0.000 2.144 23 D HA -0.175 4.465 4.640 0.001 0.000 0.199 23 D C 1.632 177.952 176.300 0.033 0.000 0.984 23 D CA 0.971 54.992 54.000 0.035 0.000 0.834 23 D CB -0.103 40.715 40.800 0.031 0.000 0.955 23 D HN 0.388 nan 8.370 nan 0.000 0.465 24 E N 0.404 120.634 120.200 0.050 0.000 2.110 24 E HA -0.116 4.235 4.350 0.001 0.000 0.193 24 E C 2.250 178.865 176.600 0.026 0.000 0.988 24 E CA 0.248 56.675 56.400 0.045 0.000 0.804 24 E CB -0.047 29.692 29.700 0.065 0.000 0.745 24 E HN 0.247 nan 8.360 nan 0.000 0.458 25 L N 0.620 121.853 121.223 0.017 0.000 2.072 25 L HA -0.133 4.208 4.340 0.001 0.000 0.205 25 L C 2.348 179.187 176.870 -0.053 0.000 1.079 25 L CA 0.836 55.645 54.840 -0.050 0.000 0.752 25 L CB -0.110 41.859 42.059 -0.151 0.000 0.906 25 L HN 0.047 nan 8.230 nan 0.000 0.436 26 V N 0.002 119.898 119.914 -0.031 0.000 2.407 26 V HA -0.277 3.843 4.120 0.001 0.000 0.248 26 V C 2.114 178.210 176.094 0.004 0.000 1.055 26 V CA 1.846 64.135 62.300 -0.017 0.000 1.049 26 V CB -0.574 31.246 31.823 -0.004 0.000 0.662 26 V HN 0.434 nan 8.190 nan 0.000 0.455 27 D N -0.073 120.333 120.400 0.010 0.000 2.097 27 D HA -0.157 4.483 4.640 0.001 0.000 0.195 27 D C 2.390 178.704 176.300 0.022 0.000 0.989 27 D CA 1.170 55.181 54.000 0.019 0.000 0.827 27 D CB -0.278 40.533 40.800 0.019 0.000 0.966 27 D HN 0.181 nan 8.370 nan 0.000 0.456 28 R N -0.002 120.504 120.500 0.011 0.000 2.120 28 R HA 0.032 4.372 4.340 0.001 0.000 0.234 28 R C 2.310 178.624 176.300 0.022 0.000 1.123 28 R CA 0.528 56.635 56.100 0.012 0.000 0.975 28 R CB -0.429 29.867 30.300 -0.007 0.000 0.866 28 R HN 0.192 nan 8.270 nan 0.000 0.446 29 L N -0.707 120.518 121.223 0.003 0.000 2.072 29 L HA -0.094 4.246 4.340 0.001 0.000 0.205 29 L C 2.382 179.353 176.870 0.168 0.000 1.079 29 L CA 1.323 56.175 54.840 0.020 0.000 0.752 29 L CB -0.195 41.829 42.059 -0.057 0.000 0.906 29 L HN 0.111 nan 8.230 nan 0.000 0.436 30 R N -0.254 120.311 120.500 0.108 0.000 2.092 30 R HA -0.157 4.183 4.340 0.001 0.000 0.231 30 R C 2.130 178.487 176.300 0.095 0.000 1.119 30 R CA 1.264 57.428 56.100 0.106 0.000 0.970 30 R CB -0.080 30.257 30.300 0.061 0.000 0.864 30 R HN 0.391 nan 8.270 nan 0.000 0.440 31 E N -0.092 120.157 120.200 0.081 0.000 2.150 31 E HA -0.115 4.236 4.350 0.001 0.000 0.193 31 E C 1.586 178.238 176.600 0.087 0.000 0.985 31 E CA 1.029 57.468 56.400 0.065 0.000 0.814 31 E CB 0.045 29.774 29.700 0.049 0.000 0.752 31 E HN 0.329 nan 8.360 nan 0.000 0.466 32 A N 0.003 122.916 122.820 0.154 0.000 2.235 32 A HA 0.206 4.526 4.320 0.001 0.000 0.208 32 A C 1.648 179.346 177.584 0.190 0.000 1.172 32 A CA 0.907 53.077 52.037 0.222 0.000 0.786 32 A CB -0.284 18.913 19.000 0.329 0.000 0.804 32 A HN 0.345 nan 8.150 nan 0.000 0.479 33 G N -2.355 106.507 108.800 0.103 0.000 2.163 33 G HA2 -0.196 3.764 3.960 0.001 0.000 0.213 33 G HA3 -0.196 3.764 3.960 0.001 0.000 0.213 33 G C -0.169 174.588 174.900 -0.239 0.000 0.991 33 G CA -0.087 44.954 45.100 -0.098 0.000 0.653 33 G HN 0.334 nan 8.290 nan 0.000 0.518 34 F N 1.637 121.587 119.950 -0.000 0.000 2.334 34 F HA 0.408 4.935 4.527 0.001 0.000 0.367 34 F C 0.691 176.491 175.800 0.000 0.000 1.115 34 F CA -1.014 56.987 58.000 0.001 0.000 1.116 34 F CB 1.102 40.103 39.000 0.002 0.000 1.230 34 F HN 0.059 nan 8.300 nan 0.000 0.484 35 N N 3.720 122.481 118.700 0.101 0.000 2.508 35 N HA 0.338 5.079 4.740 0.001 0.000 0.253 35 N C -0.836 174.724 175.510 0.083 0.000 1.145 35 N CA -0.317 52.777 53.050 0.072 0.000 0.973 35 N CB 0.537 39.041 38.487 0.029 0.000 1.305 35 N HN 0.448 nan 8.380 nan 0.000 0.506 36 V N 0.531 120.497 119.914 0.088 0.000 2.881 36 V HA 0.671 4.791 4.120 0.001 0.000 0.316 36 V C 0.470 176.587 176.094 0.039 0.000 1.070 36 V CA -0.756 61.584 62.300 0.067 0.000 0.976 36 V CB 1.463 33.325 31.823 0.065 0.000 1.038 36 V HN 0.422 nan 8.190 nan 0.000 0.446 37 T N -0.099 114.473 114.554 0.029 0.000 2.943 37 T HA 0.378 4.729 4.350 0.001 0.000 0.284 37 T C 0.727 175.434 174.700 0.011 0.000 1.015 37 T CA -0.502 61.609 62.100 0.019 0.000 1.042 37 T CB 1.659 70.537 68.868 0.018 0.000 1.055 37 T HN 0.733 nan 8.240 nan 0.000 0.500 38 Q N 0.574 120.379 119.800 0.009 0.000 2.234 38 Q HA -0.126 4.215 4.340 0.001 0.000 0.206 38 Q C 2.446 178.446 176.000 0.000 0.000 0.980 38 Q CA 1.620 57.425 55.803 0.004 0.000 0.869 38 Q CB -0.565 28.178 28.738 0.007 0.000 0.912 38 Q HN 0.919 nan 8.270 nan 0.000 0.436 39 A N 0.413 123.236 122.820 0.005 0.000 1.872 39 A HA -0.124 4.196 4.320 0.001 0.000 0.214 39 A C 2.314 179.900 177.584 0.003 0.000 1.187 39 A CA 1.689 53.729 52.037 0.005 0.000 0.614 39 A CB -0.712 18.293 19.000 0.008 0.000 0.826 39 A HN 0.293 nan 8.150 nan 0.000 0.442 40 T N -0.225 114.333 114.554 0.008 0.000 2.708 40 T HA -0.130 4.220 4.350 0.001 0.000 0.266 40 T C 1.879 176.576 174.700 -0.005 0.000 1.037 40 T CA 1.700 63.808 62.100 0.013 0.000 1.146 40 T CB -0.418 68.465 68.868 0.026 0.000 0.865 40 T HN 0.131 nan 8.240 nan 0.000 0.435 41 V N 1.193 121.093 119.914 -0.024 0.000 2.407 41 V HA -0.156 3.964 4.120 0.001 0.000 0.248 41 V C 2.686 178.731 176.094 -0.081 0.000 1.055 41 V CA 1.894 64.152 62.300 -0.069 0.000 1.049 41 V CB -0.729 31.050 31.823 -0.073 0.000 0.662 41 V HN 0.497 nan 8.190 nan 0.000 0.455 42 S N -0.336 115.338 115.700 -0.044 0.000 2.382 42 S HA -0.238 4.233 4.470 0.001 0.000 0.228 42 S C 2.261 176.840 174.600 -0.034 0.000 1.027 42 S CA 1.632 59.812 58.200 -0.033 0.000 0.991 42 S CB -0.321 62.874 63.200 -0.009 0.000 0.823 42 S HN 0.529 nan 8.310 nan 0.000 0.469 43 R N 0.734 121.220 120.500 -0.023 0.000 2.090 43 R HA -0.066 4.275 4.340 0.001 0.000 0.228 43 R C 1.394 177.676 176.300 -0.029 0.000 1.110 43 R CA 1.739 57.833 56.100 -0.009 0.000 0.973 43 R CB -0.861 29.448 30.300 0.014 0.000 0.869 43 R HN 0.397 nan 8.270 nan 0.000 0.440 44 D N 0.883 121.245 120.400 -0.063 0.000 2.123 44 D HA -0.158 4.482 4.640 0.001 0.000 0.196 44 D C 2.031 178.184 176.300 -0.245 0.000 0.992 44 D CA 1.262 55.151 54.000 -0.184 0.000 0.833 44 D CB -0.233 40.414 40.800 -0.254 0.000 0.954 44 D HN 0.289 nan 8.370 nan 0.000 0.455 45 I N 0.993 121.445 120.570 -0.197 0.000 2.264 45 I HA -0.259 3.912 4.170 0.001 0.000 0.248 45 I C 2.387 178.443 176.117 -0.102 0.000 1.111 45 I CA 1.196 62.384 61.300 -0.187 0.000 1.382 45 I CB -0.021 37.885 38.000 -0.158 0.000 1.060 45 I HN -0.059 nan 8.210 nan 0.000 0.418 46 K N 0.178 120.541 120.400 -0.061 0.000 2.031 46 K HA -0.181 4.139 4.320 0.001 0.000 0.205 46 K C 2.105 178.694 176.600 -0.019 0.000 1.049 46 K CA 1.328 57.601 56.287 -0.023 0.000 0.939 46 K CB -0.187 32.309 32.500 -0.006 0.000 0.717 46 K HN 0.230 nan 8.250 nan 0.000 0.438 47 E N 0.847 121.035 120.200 -0.020 0.000 2.058 47 E HA -0.127 4.223 4.350 0.001 0.000 0.194 47 E C 1.707 178.307 176.600 0.001 0.000 0.997 47 E CA 1.516 57.930 56.400 0.022 0.000 0.801 47 E CB 0.049 29.814 29.700 0.109 0.000 0.746 47 E HN 0.202 nan 8.360 nan 0.000 0.450 48 M N -0.183 119.365 119.600 -0.087 0.000 2.618 48 M HA 0.026 4.507 4.480 0.001 0.000 0.240 48 M C -0.259 176.010 176.300 -0.053 0.000 1.123 48 M CA 0.368 55.614 55.300 -0.089 0.000 1.060 48 M CB 0.270 32.746 32.600 -0.206 0.000 1.535 48 M HN -0.050 nan 8.290 nan 0.000 0.507 49 Q N 0.895 120.674 119.800 -0.035 0.000 2.434 49 Q HA -0.161 4.180 4.340 0.001 0.000 0.299 49 Q C -0.714 175.278 176.000 -0.013 0.000 1.286 49 Q CA 0.230 56.028 55.803 -0.008 0.000 0.872 49 Q CB -2.100 26.645 28.738 0.013 0.000 1.193 49 Q HN 0.565 nan 8.270 nan 0.000 0.466 50 L N 0.219 121.421 121.223 -0.036 0.000 2.483 50 L HA 0.328 4.668 4.340 0.001 0.000 0.275 50 L C 0.894 177.766 176.870 0.004 0.000 1.220 50 L CA -0.067 54.760 54.840 -0.023 0.000 0.833 50 L CB 0.284 42.313 42.059 -0.050 0.000 1.102 50 L HN 0.191 nan 8.230 nan 0.000 0.490 51 V N -0.280 119.596 119.914 -0.063 0.000 3.126 51 V HA 0.592 4.712 4.120 0.001 0.000 0.314 51 V C -0.726 175.179 176.094 -0.315 0.000 1.138 51 V CA -1.166 60.992 62.300 -0.236 0.000 1.034 51 V CB 2.062 33.558 31.823 -0.544 0.000 1.075 51 V HN 0.582 nan 8.190 nan 0.000 0.442 52 K N 1.140 121.275 120.400 -0.441 0.000 2.293 52 K HA 0.750 5.071 4.320 0.001 0.000 0.267 52 K C -1.202 175.214 176.600 -0.308 0.000 1.010 52 K CA -0.275 55.831 56.287 -0.303 0.000 0.875 52 K CB 1.516 33.910 32.500 -0.176 0.000 1.106 52 K HN 0.703 nan 8.250 nan 0.000 0.450 53 V N 6.791 126.585 119.914 -0.201 0.000 2.459 53 V HA 0.458 4.579 4.120 0.001 0.000 0.295 53 V C -2.067 174.022 176.094 -0.009 0.000 1.029 53 V CA -2.208 60.066 62.300 -0.044 0.000 0.874 53 V CB 1.662 33.427 31.823 -0.097 0.000 0.985 53 V HN 0.749 nan 8.190 nan 0.000 0.438 54 P HA 0.262 nan 4.420 nan 0.000 0.271 54 P C -0.472 176.684 177.300 -0.240 0.000 1.233 54 P CA -0.111 62.723 63.100 -0.444 0.000 0.789 54 P CB 0.833 32.232 31.700 -0.503 0.000 0.951 55 M N 0.503 119.946 119.600 -0.263 0.000 2.407 55 M HA 0.504 4.985 4.480 0.001 0.000 0.235 55 M C 1.689 177.918 176.300 -0.118 0.000 0.846 55 M CA -0.445 54.770 55.300 -0.142 0.000 1.540 55 M CB -0.129 32.404 32.600 -0.112 0.000 1.274 55 M HN 0.245 nan 8.290 nan 0.000 0.802 56 A N 0.206 122.977 122.820 -0.081 0.000 1.943 56 A HA -0.005 4.316 4.320 0.001 0.000 0.213 56 A C 1.361 178.908 177.584 -0.062 0.000 1.181 56 A CA 1.231 53.231 52.037 -0.061 0.000 0.653 56 A CB -1.205 17.771 19.000 -0.040 0.000 0.833 56 A HN 0.899 nan 8.150 nan 0.000 0.451 57 N N -0.989 117.672 118.700 -0.064 0.000 2.515 57 N HA 0.236 4.976 4.740 0.001 0.000 0.191 57 N C 1.046 176.516 175.510 -0.068 0.000 1.182 57 N CA 0.645 53.664 53.050 -0.052 0.000 0.879 57 N CB 0.075 38.540 38.487 -0.037 0.000 0.984 57 N HN 0.540 nan 8.380 nan 0.000 0.453 58 G N 0.813 109.545 108.800 -0.114 0.000 2.205 58 G HA2 -0.342 3.618 3.960 0.001 0.000 0.261 58 G HA3 -0.342 3.618 3.960 0.001 0.000 0.261 58 G C 0.491 175.249 174.900 -0.237 0.000 0.980 58 G CA 0.275 45.285 45.100 -0.150 0.000 0.632 58 G HN 0.405 nan 8.290 nan 0.000 0.533 59 R N -1.063 119.327 120.500 -0.183 0.000 2.745 59 R HA 0.674 5.015 4.340 0.001 0.000 0.251 59 R C -0.199 175.883 176.300 -0.364 0.000 1.257 59 R CA 0.004 56.042 56.100 -0.103 0.000 1.102 59 R CB 0.153 30.444 30.300 -0.015 0.000 1.151 59 R HN 0.250 nan 8.270 nan 0.000 0.571 60 Y N -0.664 119.598 120.300 -0.063 0.000 2.545 60 Y HA 0.395 4.946 4.550 0.001 0.000 0.348 60 Y C -0.442 175.374 175.900 -0.140 0.000 1.002 60 Y CA -0.862 57.180 58.100 -0.096 0.000 1.039 60 Y CB 1.734 40.124 38.460 -0.117 0.000 1.271 60 Y HN 0.393 nan 8.280 nan 0.000 0.467 61 K N 0.586 120.969 120.400 -0.027 0.000 2.512 61 K HA 0.526 4.847 4.320 0.001 0.000 0.263 61 K C -1.798 174.721 176.600 -0.135 0.000 0.966 61 K CA -0.914 55.322 56.287 -0.085 0.000 0.851 61 K CB 1.728 34.208 32.500 -0.034 0.000 1.395 61 K HN 0.635 nan 8.250 nan 0.000 0.440 62 Y N 0.567 120.839 120.300 -0.046 0.000 2.357 62 Y HA 0.225 4.776 4.550 0.001 0.000 0.340 62 Y C 0.511 176.347 175.900 -0.107 0.000 1.260 62 Y CA 0.773 58.822 58.100 -0.085 0.000 1.425 62 Y CB 1.588 40.002 38.460 -0.076 0.000 1.326 62 Y HN 0.616 nan 8.280 nan 0.000 0.580 63 S N 1.249 116.987 115.700 0.062 0.000 2.547 63 S HA 0.492 4.962 4.470 0.001 0.000 0.270 63 S C -1.205 173.365 174.600 -0.049 0.000 1.150 63 S CA -0.943 57.237 58.200 -0.034 0.000 0.850 63 S CB 0.729 63.856 63.200 -0.122 0.000 1.118 63 S HN 0.516 nan 8.310 nan 0.000 0.461 64 L N 2.278 123.478 121.223 -0.039 0.000 2.466 64 L HA 0.394 4.735 4.340 0.001 0.000 0.257 64 L C -1.841 175.015 176.870 -0.023 0.000 1.189 64 L CA -1.896 52.924 54.840 -0.033 0.000 0.813 64 L CB -0.136 41.910 42.059 -0.021 0.000 1.118 64 L HN 0.434 nan 8.230 nan 0.000 0.471 65 P HA -0.000 nan 4.420 nan 0.000 0.262 65 P C 0.066 177.393 177.300 0.045 0.000 1.647 65 P CA 0.339 63.456 63.100 0.028 0.000 0.865 65 P CB -0.151 31.567 31.700 0.030 0.000 1.834 66 S N -3.707 112.018 115.700 0.042 0.000 2.506 66 S HA -0.017 4.453 4.470 0.001 0.000 0.255 66 S C 0.525 175.155 174.600 0.050 0.000 0.976 66 S CA -0.375 57.854 58.200 0.048 0.000 1.493 66 S CB -0.809 62.411 63.200 0.033 0.000 1.241 66 S HN 0.099 nan 8.310 nan 0.000 0.655 67 D N 2.609 123.035 120.400 0.044 0.000 2.669 67 D HA 0.089 4.729 4.640 0.001 0.000 0.229 67 D C 1.211 177.564 176.300 0.089 0.000 1.092 67 D CA 0.294 54.321 54.000 0.046 0.000 1.175 67 D CB 0.074 40.886 40.800 0.020 0.000 1.133 67 D HN 0.391 nan 8.370 nan 0.000 0.471 68 Q N 0.746 120.587 119.800 0.069 0.000 2.305 68 Q HA -0.284 4.056 4.340 0.001 0.000 0.219 68 Q C 1.617 177.651 176.000 0.057 0.000 1.024 68 Q CA 1.957 57.794 55.803 0.056 0.000 0.958 68 Q CB 0.004 28.753 28.738 0.017 0.000 1.005 68 Q HN 0.537 nan 8.270 nan 0.000 0.418 69 R N -0.396 120.141 120.500 0.061 0.000 2.346 69 R HA 0.020 4.360 4.340 0.001 0.000 0.225 69 R C 1.127 177.495 176.300 0.113 0.000 0.987 69 R CA 0.126 56.254 56.100 0.047 0.000 1.106 69 R CB -0.392 29.924 30.300 0.028 0.000 1.090 69 R HN 0.299 nan 8.270 nan 0.000 0.502 70 F N 1.894 121.837 119.950 -0.011 0.000 2.078 70 F HA 0.042 4.570 4.527 0.001 0.000 0.282 70 F C 0.678 176.480 175.800 0.004 0.000 1.246 70 F CA 0.119 58.121 58.000 0.003 0.000 1.116 70 F CB 0.159 39.167 39.000 0.013 0.000 0.995 70 F HN 0.058 nan 8.300 nan 0.000 0.499 71 N N 1.450 119.796 118.700 -0.591 0.000 3.091 71 N HA 0.250 4.991 4.740 0.001 0.000 0.255 71 N C -2.118 173.267 175.510 -0.207 0.000 1.204 71 N CA -2.604 50.101 53.050 -0.574 0.000 0.990 71 N CB 0.596 38.630 38.487 -0.755 0.000 1.260 71 N HN 0.032 nan 8.380 nan 0.000 0.502 72 P HA -0.165 nan 4.420 nan 0.000 0.216 72 P C 1.640 178.873 177.300 -0.112 0.000 1.153 72 P CA 0.896 63.930 63.100 -0.111 0.000 0.858 72 P CB 0.664 32.285 31.700 -0.132 0.000 0.789 73 L N -0.403 120.760 121.223 -0.099 0.000 1.994 73 L HA -0.203 4.137 4.340 0.001 0.000 0.208 73 L C 3.086 179.935 176.870 -0.036 0.000 1.071 73 L CA 1.827 56.638 54.840 -0.048 0.000 0.745 73 L CB -1.045 41.018 42.059 0.006 0.000 0.892 73 L HN 0.002 nan 8.230 nan 0.000 0.431 74 Q N 0.199 119.968 119.800 -0.052 0.000 2.061 74 Q HA -0.274 4.066 4.340 0.001 0.000 0.204 74 Q C 2.120 178.112 176.000 -0.013 0.000 0.984 74 Q CA 1.819 57.605 55.803 -0.030 0.000 0.846 74 Q CB -0.036 28.678 28.738 -0.040 0.000 0.902 74 Q HN 0.471 nan 8.270 nan 0.000 0.421 75 K N 0.186 120.576 120.400 -0.018 0.000 2.097 75 K HA -0.160 4.160 4.320 0.001 0.000 0.206 75 K C 2.209 178.801 176.600 -0.013 0.000 1.049 75 K CA 1.017 57.303 56.287 -0.002 0.000 0.933 75 K CB -0.206 32.296 32.500 0.003 0.000 0.717 75 K HN 0.186 nan 8.250 nan 0.000 0.442 76 L N 1.999 123.201 121.223 -0.036 0.000 2.027 76 L HA -0.147 4.194 4.340 0.001 0.000 0.206 76 L C 2.096 178.959 176.870 -0.013 0.000 1.074 76 L CA 1.842 56.658 54.840 -0.041 0.000 0.745 76 L CB -0.416 41.596 42.059 -0.078 0.000 0.898 76 L HN -0.059 nan 8.230 nan 0.000 0.433 77 K N -0.602 119.795 120.400 -0.005 0.000 2.032 77 K HA -0.239 4.081 4.320 0.001 0.000 0.209 77 K C 2.356 178.961 176.600 0.009 0.000 1.048 77 K CA 1.964 58.252 56.287 0.003 0.000 0.927 77 K CB -0.254 32.249 32.500 0.006 0.000 0.712 77 K HN 0.307 nan 8.250 nan 0.000 0.441 78 R N 0.031 120.538 120.500 0.012 0.000 2.081 78 R HA -0.125 4.215 4.340 0.001 0.000 0.235 78 R C 2.053 178.369 176.300 0.027 0.000 1.131 78 R CA 1.594 57.706 56.100 0.021 0.000 0.960 78 R CB -0.314 30.000 30.300 0.024 0.000 0.856 78 R HN 0.218 nan 8.270 nan 0.000 0.436 79 A N 1.067 123.901 122.820 0.024 0.000 1.873 79 A HA -0.115 4.206 4.320 0.001 0.000 0.215 79 A C 2.043 179.659 177.584 0.053 0.000 1.186 79 A CA 1.050 53.106 52.037 0.033 0.000 0.616 79 A CB -0.633 18.380 19.000 0.020 0.000 0.823 79 A HN 0.350 nan 8.150 nan 0.000 0.442 80 L N -0.281 120.970 121.223 0.046 0.000 1.989 80 L HA -0.140 4.201 4.340 0.001 0.000 0.211 80 L C 2.497 179.432 176.870 0.109 0.000 1.071 80 L CA 2.102 56.986 54.840 0.073 0.000 0.749 80 L CB -0.684 41.376 42.059 0.001 0.000 0.890 80 L HN 0.231 nan 8.230 nan 0.000 0.431 81 V N -1.020 118.932 119.914 0.063 0.000 2.720 81 V HA -0.288 3.833 4.120 0.001 0.000 0.256 81 V C 1.756 177.903 176.094 0.089 0.000 1.082 81 V CA 2.306 64.650 62.300 0.073 0.000 1.101 81 V CB -0.362 31.486 31.823 0.041 0.000 0.693 81 V HN 0.566 nan 8.190 nan 0.000 0.479 82 D N -0.839 119.609 120.400 0.080 0.000 2.259 82 D HA -0.001 4.639 4.640 0.001 0.000 0.216 82 D C 1.803 178.146 176.300 0.072 0.000 0.961 82 D CA 1.480 55.520 54.000 0.066 0.000 0.878 82 D CB 0.313 41.142 40.800 0.049 0.000 1.009 82 D HN 0.484 nan 8.370 nan 0.000 0.490 83 V N -1.689 118.279 119.914 0.090 0.000 3.661 83 V HA 0.296 4.416 4.120 0.001 0.000 0.271 83 V C 0.498 176.647 176.094 0.092 0.000 1.315 83 V CA -0.554 61.790 62.300 0.073 0.000 1.072 83 V CB -0.812 31.046 31.823 0.059 0.000 0.830 83 V HN -0.020 nan 8.190 nan 0.000 0.443 84 F N 1.180 121.137 119.950 0.012 0.000 2.602 84 F HA 0.334 4.861 4.527 0.001 0.000 0.367 84 F C 0.950 176.757 175.800 0.012 0.000 1.126 84 F CA 0.629 58.637 58.000 0.013 0.000 1.321 84 F CB 0.557 39.566 39.000 0.015 0.000 1.094 84 F HN -0.005 nan 8.300 nan 0.000 0.594 85 I N 2.320 122.191 120.570 -1.165 0.000 3.990 85 I HA 0.084 4.255 4.170 0.001 0.000 0.275 85 I C -0.468 174.943 176.117 -1.176 0.000 1.157 85 I CA -0.091 60.693 61.300 -0.861 0.000 1.338 85 I CB 0.459 38.223 38.000 -0.393 0.000 1.588 85 I HN 0.584 nan 8.210 nan 0.000 0.441 86 K N 1.102 120.835 120.400 -1.112 0.000 2.575 86 K HA 0.579 4.900 4.320 0.001 0.000 0.279 86 K C -1.953 174.655 176.600 0.013 0.000 0.969 86 K CA -0.684 55.320 56.287 -0.472 0.000 0.868 86 K CB 2.915 35.301 32.500 -0.189 0.000 1.457 86 K HN -0.020 nan 8.250 nan 0.000 0.426 87 L N 1.522 122.913 121.223 0.280 0.000 2.436 87 L HA 0.595 4.936 4.340 0.001 0.000 0.268 87 L C -1.789 175.167 176.870 0.143 0.000 0.974 87 L CA 0.098 55.099 54.840 0.268 0.000 0.826 87 L CB 2.061 44.326 42.059 0.343 0.000 1.291 87 L HN 0.895 nan 8.230 nan 0.000 0.406 88 D N 2.017 122.474 120.400 0.095 0.000 2.636 88 D HA 0.902 5.543 4.640 0.001 0.000 0.275 88 D C -0.920 175.411 176.300 0.052 0.000 1.130 88 D CA 0.279 54.317 54.000 0.063 0.000 1.031 88 D CB 2.695 43.522 40.800 0.044 0.000 1.451 88 D HN 0.851 nan 8.370 nan 0.000 0.505 89 G N -0.872 107.951 108.800 0.039 0.000 2.368 89 G HA2 0.544 4.505 3.960 0.001 0.000 0.293 89 G HA3 0.544 4.505 3.960 0.001 0.000 0.293 89 G C -1.782 173.133 174.900 0.025 0.000 1.467 89 G CA -0.541 44.579 45.100 0.033 0.000 0.804 89 G HN 0.504 nan 8.290 nan 0.000 0.535 90 T N -0.856 113.711 114.554 0.022 0.000 3.041 90 T HA 0.729 5.079 4.350 0.001 0.000 0.321 90 T C 0.855 175.564 174.700 0.016 0.000 1.184 90 T CA 0.538 62.648 62.100 0.017 0.000 1.050 90 T CB 1.191 70.068 68.868 0.015 0.000 1.159 90 T HN 2.557 nan 8.240 nan 0.000 0.469 91 G N 3.709 112.517 108.800 0.013 0.000 2.591 91 G HA2 -0.354 3.607 3.960 0.001 0.000 0.298 91 G HA3 -0.354 3.607 3.960 0.001 0.000 0.298 91 G C 0.524 175.432 174.900 0.013 0.000 1.195 91 G CA 0.527 45.634 45.100 0.011 0.000 0.989 91 G HN 1.268 nan 8.290 nan 0.000 0.551 92 N N 0.986 119.695 118.700 0.014 0.000 2.251 92 N HA 0.299 5.039 4.740 0.001 0.000 0.217 92 N C 0.323 175.847 175.510 0.023 0.000 1.124 92 N CA 0.179 53.240 53.050 0.017 0.000 0.843 92 N CB 0.224 38.720 38.487 0.016 0.000 1.024 92 N HN 0.582 nan 8.380 nan 0.000 0.501 93 L N 0.408 121.645 121.223 0.023 0.000 2.334 93 L HA 0.496 4.836 4.340 0.001 0.000 0.273 93 L C -0.959 175.931 176.870 0.033 0.000 1.013 93 L CA -1.026 53.831 54.840 0.027 0.000 0.816 93 L CB 1.858 43.931 42.059 0.024 0.000 1.278 93 L HN -0.080 nan 8.230 nan 0.000 0.431 94 L N 3.103 124.350 121.223 0.039 0.000 2.409 94 L HA 0.539 4.880 4.340 0.001 0.000 0.272 94 L C -0.693 176.207 176.870 0.051 0.000 0.980 94 L CA -0.401 54.468 54.840 0.048 0.000 0.826 94 L CB 2.175 44.268 42.059 0.058 0.000 1.268 94 L HN 0.148 nan 8.230 nan 0.000 0.407 95 V N 5.277 125.224 119.914 0.054 0.000 2.334 95 V HA 0.461 4.581 4.120 0.001 0.000 0.281 95 V C -0.188 175.949 176.094 0.072 0.000 1.016 95 V CA -0.599 61.732 62.300 0.051 0.000 0.832 95 V CB 1.642 33.487 31.823 0.038 0.000 0.999 95 V HN 0.585 nan 8.190 nan 0.000 0.439 96 L N 5.340 126.610 121.223 0.079 0.000 2.287 96 L HA 0.735 5.075 4.340 0.001 0.000 0.287 96 L C -0.111 176.801 176.870 0.069 0.000 1.022 96 L CA -0.594 54.317 54.840 0.117 0.000 0.814 96 L CB 1.267 43.412 42.059 0.143 0.000 1.217 96 L HN 0.567 nan 8.230 nan 0.000 0.420 97 R N 2.686 123.200 120.500 0.023 0.000 2.346 97 R HA 0.614 4.954 4.340 0.001 0.000 0.311 97 R C -0.463 175.786 176.300 -0.084 0.000 0.983 97 R CA -0.076 55.997 56.100 -0.045 0.000 0.880 97 R CB 1.498 31.743 30.300 -0.093 0.000 1.100 97 R HN 0.785 nan 8.270 nan 0.000 0.453 98 T N 0.736 115.264 114.554 -0.043 0.000 2.831 98 T HA 0.487 4.837 4.350 0.001 0.000 0.287 98 T C -0.114 174.565 174.700 -0.034 0.000 1.070 98 T CA -0.869 61.213 62.100 -0.031 0.000 1.010 98 T CB 0.590 69.476 68.868 0.030 0.000 1.264 98 T HN 0.349 nan 8.240 nan 0.000 0.532 99 L N 2.494 123.706 121.223 -0.019 0.000 2.483 99 L HA 0.297 4.638 4.340 0.001 0.000 0.275 99 L C -1.686 175.182 176.870 -0.003 0.000 1.220 99 L CA -1.801 53.031 54.840 -0.014 0.000 0.833 99 L CB 0.348 42.407 42.059 0.000 0.000 1.102 99 L HN 0.609 nan 8.230 nan 0.000 0.490 100 P HA -0.056 nan 4.420 nan 0.000 0.261 100 P C 0.513 177.819 177.300 0.009 0.000 1.183 100 P CA 0.711 63.811 63.100 0.000 0.000 0.761 100 P CB 0.432 32.131 31.700 -0.003 0.000 0.785 101 G N 3.489 112.298 108.800 0.014 0.000 2.160 101 G HA2 -0.253 3.707 3.960 0.001 0.000 0.251 101 G HA3 -0.253 3.707 3.960 0.001 0.000 0.251 101 G C 0.653 175.575 174.900 0.036 0.000 1.008 101 G CA -0.075 45.037 45.100 0.021 0.000 0.724 101 G HN 0.641 nan 8.290 nan 0.000 0.514 102 N N -0.555 118.169 118.700 0.040 0.000 2.181 102 N HA 0.258 4.998 4.740 0.001 0.000 0.207 102 N C 2.276 177.820 175.510 0.058 0.000 1.182 102 N CA 0.612 53.692 53.050 0.049 0.000 0.893 102 N CB 0.303 38.813 38.487 0.039 0.000 1.032 102 N HN 0.479 nan 8.380 nan 0.000 0.513 103 A N 1.577 124.433 122.820 0.060 0.000 1.883 103 A HA -0.229 4.091 4.320 0.001 0.000 0.217 103 A C 2.029 179.654 177.584 0.067 0.000 1.186 103 A CA 1.301 53.373 52.037 0.058 0.000 0.624 103 A CB -1.024 18.009 19.000 0.055 0.000 0.822 103 A HN 0.373 nan 8.150 nan 0.000 0.444 104 H N 0.024 119.097 119.070 0.004 0.000 2.319 104 H HA -0.149 4.408 4.556 0.001 0.000 0.299 104 H C 2.344 177.670 175.328 -0.004 0.000 1.092 104 H CA 1.904 57.952 56.048 -0.000 0.000 1.302 104 H CB -0.229 29.532 29.762 -0.001 0.000 1.373 104 H HN 0.418 nan 8.280 nan 0.000 0.497 105 A N 1.625 124.473 122.820 0.048 0.000 1.892 105 A HA -0.176 4.145 4.320 0.001 0.000 0.218 105 A C 2.486 180.024 177.584 -0.076 0.000 1.188 105 A CA 1.795 53.825 52.037 -0.013 0.000 0.631 105 A CB -0.618 18.407 19.000 0.041 0.000 0.822 105 A HN 0.403 nan 8.150 nan 0.000 0.447 106 I N 0.098 120.641 120.570 -0.045 0.000 2.286 106 I HA -0.176 3.995 4.170 0.001 0.000 0.248 106 I C 2.683 178.738 176.117 -0.102 0.000 1.115 106 I CA 1.330 62.597 61.300 -0.054 0.000 1.392 106 I CB -2.110 35.885 38.000 -0.008 0.000 1.065 106 I HN 0.344 nan 8.210 nan 0.000 0.418 107 G N 0.589 109.315 108.800 -0.123 0.000 2.440 107 G HA2 -0.166 3.795 3.960 0.001 0.000 0.218 107 G HA3 -0.166 3.795 3.960 0.001 0.000 0.218 107 G C 1.883 176.664 174.900 -0.198 0.000 1.154 107 G CA 0.965 45.976 45.100 -0.149 0.000 0.767 107 G HN 0.281 nan 8.290 nan 0.000 0.552 108 V N 0.544 120.296 119.914 -0.271 0.000 2.295 108 V HA -0.115 4.005 4.120 0.001 0.000 0.246 108 V C 2.814 178.807 176.094 -0.169 0.000 1.049 108 V CA 1.262 63.422 62.300 -0.232 0.000 1.024 108 V CB -0.429 31.251 31.823 -0.238 0.000 0.648 108 V HN 0.233 nan 8.190 nan 0.000 0.447 109 L N -0.678 120.451 121.223 -0.157 0.000 1.989 109 L HA -0.176 4.165 4.340 0.001 0.000 0.211 109 L C 2.271 179.000 176.870 -0.236 0.000 1.071 109 L CA 1.851 56.595 54.840 -0.160 0.000 0.749 109 L CB -1.061 40.919 42.059 -0.131 0.000 0.890 109 L HN 0.236 nan 8.230 nan 0.000 0.431 110 L N -0.941 120.135 121.223 -0.245 0.000 2.079 110 L HA -0.255 4.085 4.340 0.001 0.000 0.210 110 L C 2.210 178.898 176.870 -0.304 0.000 1.081 110 L CA 1.186 55.825 54.840 -0.335 0.000 0.752 110 L CB -0.521 41.404 42.059 -0.223 0.000 0.896 110 L HN 0.283 nan 8.230 nan 0.000 0.433 111 D N -0.159 120.120 120.400 -0.202 0.000 2.117 111 D HA -0.170 4.470 4.640 0.001 0.000 0.197 111 D C 1.886 178.094 176.300 -0.155 0.000 0.987 111 D CA 1.140 55.050 54.000 -0.150 0.000 0.829 111 D CB -0.262 40.468 40.800 -0.116 0.000 0.961 111 D HN 0.404 nan 8.370 nan 0.000 0.460 112 N N -0.073 118.526 118.700 -0.168 0.000 2.309 112 N HA -0.102 4.638 4.740 0.001 0.000 0.182 112 N C 1.455 176.855 175.510 -0.184 0.000 1.018 112 N CA 0.086 53.051 53.050 -0.142 0.000 0.876 112 N CB 0.129 38.546 38.487 -0.117 0.000 0.972 112 N HN 0.048 nan 8.380 nan 0.000 0.434 113 L N 1.416 122.447 121.223 -0.321 0.000 2.131 113 L HA -0.095 4.245 4.340 0.001 0.000 0.210 113 L C 0.466 177.158 176.870 -0.297 0.000 1.092 113 L CA 1.278 55.841 54.840 -0.461 0.000 0.759 113 L CB -0.794 40.608 42.059 -1.096 0.000 0.903 113 L HN 0.174 nan 8.230 nan 0.000 0.435 114 D N -1.097 119.176 120.400 -0.213 0.000 2.697 114 D HA -0.238 4.402 4.640 0.001 0.000 0.238 114 D C -0.715 175.651 176.300 0.110 0.000 1.152 114 D CA 0.203 54.176 54.000 -0.045 0.000 0.666 114 D CB -0.663 40.130 40.800 -0.013 0.000 1.037 114 D HN 0.094 nan 8.370 nan 0.000 0.423 115 W N 1.067 122.356 121.300 -0.018 0.000 2.238 115 W HA 0.211 4.871 4.660 0.000 0.000 0.321 115 W C 1.679 178.190 176.519 -0.014 0.000 1.293 115 W CA -0.805 56.530 57.345 -0.017 0.000 1.204 115 W CB 0.221 29.670 29.460 -0.019 0.000 1.167 115 W HN 0.085 nan 8.180 nan 0.000 0.553 116 D N 1.738 122.256 120.400 0.196 0.000 2.218 116 D HA -0.198 4.443 4.640 0.001 0.000 0.204 116 D C 1.014 177.365 176.300 0.085 0.000 0.976 116 D CA 1.362 55.422 54.000 0.099 0.000 0.853 116 D CB 0.041 40.870 40.800 0.049 0.000 0.939 116 D HN 0.453 nan 8.370 nan 0.000 0.481 117 E N 0.425 120.682 120.200 0.093 0.000 2.268 117 E HA 0.046 4.396 4.350 0.001 0.000 0.195 117 E C 0.565 177.225 176.600 0.100 0.000 0.995 117 E CA 0.365 56.804 56.400 0.066 0.000 0.836 117 E CB 0.097 29.808 29.700 0.018 0.000 0.763 117 E HN 0.370 nan 8.360 nan 0.000 0.491 118 I N 0.697 121.358 120.570 0.151 0.000 2.307 118 I HA 0.040 4.210 4.170 0.001 0.000 0.289 118 I C 0.858 177.019 176.117 0.072 0.000 1.021 118 I CA -0.382 60.989 61.300 0.118 0.000 1.224 118 I CB 1.732 39.817 38.000 0.141 0.000 1.376 118 I HN -0.151 nan 8.210 nan 0.000 0.470 119 V N 5.490 125.434 119.914 0.050 0.000 2.379 119 V HA 0.109 4.230 4.120 0.001 0.000 0.245 119 V C 1.108 177.215 176.094 0.023 0.000 1.044 119 V CA 1.508 63.828 62.300 0.033 0.000 1.036 119 V CB -0.467 31.372 31.823 0.027 0.000 0.664 119 V HN 0.967 nan 8.190 nan 0.000 0.453 120 G N -1.983 106.830 108.800 0.021 0.000 2.451 120 G HA2 0.483 4.443 3.960 0.001 0.000 0.292 120 G HA3 0.483 4.443 3.960 0.001 0.000 0.292 120 G C -1.326 173.578 174.900 0.007 0.000 1.427 120 G CA 0.211 45.316 45.100 0.008 0.000 0.792 120 G HN -0.068 nan 8.290 nan 0.000 0.498 121 T N 0.090 114.642 114.554 -0.004 0.000 2.952 121 T HA 0.608 4.959 4.350 0.001 0.000 0.305 121 T C -1.125 173.575 174.700 -0.000 0.000 1.064 121 T CA -0.538 61.560 62.100 -0.004 0.000 1.008 121 T CB 1.016 69.870 68.868 -0.023 0.000 1.078 121 T HN 0.453 nan 8.240 nan 0.000 0.459 122 I N 4.063 124.640 120.570 0.011 0.000 2.382 122 I HA 0.397 4.567 4.170 0.001 0.000 0.286 122 I C -0.163 175.970 176.117 0.026 0.000 1.002 122 I CA -0.509 60.803 61.300 0.020 0.000 1.135 122 I CB 1.180 39.193 38.000 0.021 0.000 1.288 122 I HN 0.671 nan 8.210 nan 0.000 0.448 123 C N 4.749 124.073 119.300 0.041 0.000 2.411 123 C HA 0.823 5.284 4.460 0.001 0.000 0.330 123 C C 1.137 176.164 174.990 0.062 0.000 1.224 123 C CA -0.341 58.710 59.018 0.054 0.000 1.770 123 C CB 1.070 28.854 27.740 0.073 0.000 2.297 123 C HN 0.993 nan 8.230 nan 0.000 0.507 124 G N 0.851 109.680 108.800 0.049 0.000 3.271 124 G HA2 0.296 4.257 3.960 0.001 0.000 0.174 124 G HA3 0.296 4.257 3.960 0.001 0.000 0.174 124 G C 0.366 175.290 174.900 0.039 0.000 1.385 124 G CA 0.448 45.570 45.100 0.037 0.000 0.979 124 G HN 0.637 nan 8.290 nan 0.000 0.610 125 D N -0.749 119.666 120.400 0.025 0.000 2.290 125 D HA 0.023 4.663 4.640 0.001 0.000 0.224 125 D C 1.258 177.572 176.300 0.024 0.000 0.967 125 D CA 1.500 55.513 54.000 0.021 0.000 0.893 125 D CB 0.199 41.004 40.800 0.009 0.000 1.037 125 D HN 0.302 nan 8.370 nan 0.000 0.477 126 D N -1.581 118.828 120.400 0.016 0.000 2.513 126 D HA 0.188 4.828 4.640 0.001 0.000 0.222 126 D C -0.311 175.995 176.300 0.010 0.000 1.210 126 D CA -0.219 53.788 54.000 0.010 0.000 0.825 126 D CB 0.494 41.292 40.800 -0.003 0.000 1.037 126 D HN -0.068 nan 8.370 nan 0.000 0.506 127 T N -0.071 114.494 114.554 0.018 0.000 2.863 127 T HA 0.521 4.872 4.350 0.001 0.000 0.285 127 T C -1.603 173.115 174.700 0.030 0.000 1.009 127 T CA -0.649 61.463 62.100 0.020 0.000 0.989 127 T CB 1.610 70.487 68.868 0.015 0.000 1.004 127 T HN 0.221 nan 8.240 nan 0.000 0.455 128 C N 6.359 125.680 119.300 0.034 0.000 2.442 128 C HA 0.707 5.167 4.460 0.001 0.000 0.335 128 C C -0.857 174.154 174.990 0.034 0.000 1.134 128 C CA -0.969 58.069 59.018 0.033 0.000 1.344 128 C CB -0.625 27.136 27.740 0.035 0.000 1.956 128 C HN 0.854 nan 8.230 nan 0.000 0.438 129 L N 7.562 128.802 121.223 0.028 0.000 2.265 129 L HA 0.629 4.970 4.340 0.001 0.000 0.288 129 L C -0.376 176.510 176.870 0.027 0.000 1.058 129 L CA 0.151 55.009 54.840 0.029 0.000 0.809 129 L CB 0.672 42.746 42.059 0.024 0.000 1.179 129 L HN 0.621 nan 8.230 nan 0.000 0.429 130 I N 6.696 127.287 120.570 0.035 0.000 2.328 130 I HA 0.309 4.480 4.170 0.001 0.000 0.287 130 I C -0.470 175.670 176.117 0.039 0.000 1.012 130 I CA -0.333 60.990 61.300 0.038 0.000 1.195 130 I CB 1.117 39.149 38.000 0.053 0.000 1.350 130 I HN 0.481 nan 8.210 nan 0.000 0.464 131 I N 6.247 126.837 120.570 0.033 0.000 2.304 131 I HA 0.255 4.426 4.170 0.001 0.000 0.291 131 I C -0.153 175.987 176.117 0.039 0.000 1.018 131 I CA 0.004 61.323 61.300 0.032 0.000 1.260 131 I CB 0.750 38.764 38.000 0.024 0.000 1.390 131 I HN 0.554 nan 8.210 nan 0.000 0.475 132 C N 4.924 124.247 119.300 0.039 0.000 2.399 132 C HA 0.375 4.835 4.460 0.001 0.000 0.348 132 C C 2.071 177.080 174.990 0.030 0.000 1.183 132 C CA -0.684 58.359 59.018 0.043 0.000 2.023 132 C CB 1.509 29.276 27.740 0.044 0.000 2.361 132 C HN 0.853 nan 8.230 nan 0.000 0.521 133 R N 0.429 120.947 120.500 0.030 0.000 2.096 133 R HA -0.095 4.245 4.340 0.001 0.000 0.240 133 R C 0.890 177.199 176.300 0.014 0.000 1.139 133 R CA 2.142 58.255 56.100 0.021 0.000 0.952 133 R CB -0.029 30.282 30.300 0.018 0.000 0.854 133 R HN 0.996 nan 8.270 nan 0.000 0.436 134 T N -6.064 108.497 114.554 0.011 0.000 2.787 134 T HA 0.316 4.666 4.350 0.001 0.000 0.297 134 T C -2.462 172.242 174.700 0.006 0.000 1.221 134 T CA -1.675 60.429 62.100 0.007 0.000 1.006 134 T CB 2.017 70.887 68.868 0.002 0.000 1.328 134 T HN -0.252 nan 8.240 nan 0.000 0.509 135 P HA -0.088 nan 4.420 nan 0.000 0.216 135 P C 1.520 178.819 177.300 -0.002 0.000 1.150 135 P CA 1.044 64.147 63.100 0.004 0.000 0.837 135 P CB 0.109 31.811 31.700 0.003 0.000 0.786 136 K N 0.349 120.745 120.400 -0.006 0.000 2.057 136 K HA -0.193 4.127 4.320 0.001 0.000 0.207 136 K C 1.186 177.774 176.600 -0.020 0.000 1.049 136 K CA 2.077 58.356 56.287 -0.014 0.000 0.931 136 K CB -0.656 31.834 32.500 -0.016 0.000 0.714 136 K HN 0.004 nan 8.250 nan 0.000 0.440 137 D N 0.490 120.880 120.400 -0.015 0.000 2.178 137 D HA -0.072 4.569 4.640 0.001 0.000 0.202 137 D C 1.763 178.057 176.300 -0.010 0.000 0.974 137 D CA 1.219 55.207 54.000 -0.019 0.000 0.841 137 D CB -0.001 40.796 40.800 -0.005 0.000 0.953 137 D HN 0.384 nan 8.370 nan 0.000 0.478 138 A N 0.608 123.430 122.820 0.003 0.000 1.898 138 A HA -0.202 4.119 4.320 0.001 0.000 0.216 138 A C 2.026 179.613 177.584 0.004 0.000 1.181 138 A CA 1.360 53.406 52.037 0.015 0.000 0.620 138 A CB -0.405 18.605 19.000 0.018 0.000 0.819 138 A HN 0.072 nan 8.150 nan 0.000 0.442 139 K N -0.010 120.386 120.400 -0.007 0.000 2.026 139 K HA -0.161 4.160 4.320 0.001 0.000 0.208 139 K C 2.063 178.643 176.600 -0.032 0.000 1.048 139 K CA 1.627 57.906 56.287 -0.015 0.000 0.929 139 K CB -0.125 32.365 32.500 -0.017 0.000 0.713 139 K HN 0.440 nan 8.250 nan 0.000 0.439 140 K N 0.216 120.586 120.400 -0.050 0.000 2.009 140 K HA -0.154 4.167 4.320 0.001 0.000 0.210 140 K C 2.070 178.607 176.600 -0.106 0.000 1.049 140 K CA 1.645 57.878 56.287 -0.089 0.000 0.929 140 K CB -0.439 31.992 32.500 -0.115 0.000 0.714 140 K HN 0.020 nan 8.250 nan 0.000 0.440 141 V N 1.396 121.268 119.914 -0.071 0.000 2.343 141 V HA -0.236 3.885 4.120 0.001 0.000 0.247 141 V C 2.624 178.727 176.094 0.015 0.000 1.051 141 V CA 1.911 64.199 62.300 -0.020 0.000 1.036 141 V CB -0.447 31.428 31.823 0.088 0.000 0.654 141 V HN 0.386 nan 8.190 nan 0.000 0.451 142 S N 0.565 116.269 115.700 0.007 0.000 2.353 142 S HA -0.231 4.239 4.470 0.001 0.000 0.222 142 S C 1.937 176.523 174.600 -0.023 0.000 1.035 142 S CA 2.052 60.254 58.200 0.005 0.000 1.025 142 S CB -0.441 62.763 63.200 0.007 0.000 0.902 142 S HN 0.699 nan 8.310 nan 0.000 0.440 143 N N 1.191 119.868 118.700 -0.037 0.000 2.069 143 N HA -0.128 4.612 4.740 0.001 0.000 0.191 143 N C 1.843 177.318 175.510 -0.058 0.000 1.031 143 N CA 1.422 54.442 53.050 -0.049 0.000 0.852 143 N CB -0.975 37.479 38.487 -0.055 0.000 1.018 143 N HN 0.465 nan 8.380 nan 0.000 0.423 144 Q N 0.900 120.657 119.800 -0.071 0.000 2.112 144 Q HA -0.008 4.333 4.340 0.001 0.000 0.206 144 Q C 2.017 178.015 176.000 -0.003 0.000 0.987 144 Q CA 1.265 57.027 55.803 -0.068 0.000 0.858 144 Q CB -0.375 28.263 28.738 -0.166 0.000 0.905 144 Q HN 0.415 nan 8.270 nan 0.000 0.420 145 L N -0.688 120.542 121.223 0.012 0.000 2.027 145 L HA -0.143 4.197 4.340 0.001 0.000 0.206 145 L C 2.340 179.133 176.870 -0.128 0.000 1.074 145 L CA 0.939 55.769 54.840 -0.016 0.000 0.745 145 L CB -0.440 41.613 42.059 -0.010 0.000 0.898 145 L HN 0.272 nan 8.230 nan 0.000 0.433 146 L N -0.324 120.814 121.223 -0.141 0.000 2.141 146 L HA -0.161 4.179 4.340 0.001 0.000 0.209 146 L C 2.752 179.546 176.870 -0.126 0.000 1.094 146 L CA 1.338 56.066 54.840 -0.186 0.000 0.763 146 L CB -0.532 41.454 42.059 -0.122 0.000 0.908 146 L HN 0.397 nan 8.230 nan 0.000 0.437 147 S N -0.749 114.903 115.700 -0.080 0.000 2.515 147 S HA -0.086 4.385 4.470 0.001 0.000 0.231 147 S C 1.770 176.341 174.600 -0.048 0.000 0.987 147 S CA 0.546 58.713 58.200 -0.055 0.000 0.936 147 S CB -0.203 62.971 63.200 -0.044 0.000 0.766 147 S HN 0.405 nan 8.310 nan 0.000 0.528 148 M N 0.609 120.173 119.600 -0.060 0.000 2.558 148 M HA 0.296 4.777 4.480 0.001 0.000 0.255 148 M C 0.295 176.562 176.300 -0.056 0.000 1.113 148 M CA 0.358 55.632 55.300 -0.043 0.000 1.097 148 M CB -0.361 32.220 32.600 -0.031 0.000 1.426 148 M HN 0.302 nan 8.290 nan 0.000 0.488 149 L N 0.000 121.169 121.223 -0.089 0.000 2.949 149 L HA 0.000 4.340 4.340 0.001 0.000 0.249 149 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 149 L CB 0.000 41.980 42.059 -0.132 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502