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 1kx5_1_C DATA FIRST_RESID 1 DATA SEQUENCE SGRGKQGGKT RAKAKTRSSR AGLQFPVGRV HRLLRKGNYA ERVGAGAPVY DATA SEQUENCE LAAVLEYLTA EILELAGNAA RDNKKTRIIP RHLQLAVRND EELNKLLGRV DATA SEQUENCE TIAQGGVLPN IQSVLLPKKT ESSKSKSK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 G N 1.465 110.266 108.800 0.003 0.000 4.412 2 G HA2 0.506 4.466 3.960 -0.000 0.000 0.262 2 G HA3 0.506 4.466 3.960 -0.000 0.000 0.262 2 G C 0.070 174.971 174.900 0.003 0.000 1.142 2 G CA 0.269 45.370 45.100 0.003 0.000 0.783 2 G HN 0.284 nan 8.290 nan 0.000 0.533 3 R N 0.009 120.511 120.500 0.003 0.000 3.951 3 R HA -0.302 4.038 4.340 -0.000 0.000 0.335 3 R C 1.788 178.090 176.300 0.003 0.000 0.258 3 R CA 2.959 59.061 56.100 0.003 0.000 1.115 3 R CB -1.422 28.880 30.300 0.002 0.000 0.967 3 R HN 2.112 nan 8.270 nan 0.000 0.574 4 G N 2.001 110.803 108.800 0.002 0.000 2.646 4 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.324 4 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.324 4 G C 0.083 174.985 174.900 0.002 0.000 1.195 4 G CA 1.782 46.883 45.100 0.002 0.000 0.976 4 G HN 0.884 nan 8.290 nan 0.000 0.546 5 K N -0.612 119.789 120.400 0.002 0.000 2.556 5 K HA 0.611 4.931 4.320 -0.000 0.000 0.274 5 K C -1.101 175.501 176.600 0.003 0.000 0.966 5 K CA -0.637 55.652 56.287 0.002 0.000 0.865 5 K CB 1.939 34.440 32.500 0.002 0.000 1.444 5 K HN 0.721 nan 8.250 nan 0.000 0.433 6 Q N 0.101 119.903 119.800 0.003 0.000 2.528 6 Q HA 0.775 5.115 4.340 -0.000 0.000 0.289 6 Q C -1.562 174.440 176.000 0.003 0.000 1.091 6 Q CA -0.597 55.208 55.803 0.003 0.000 0.797 6 Q CB 2.392 31.132 28.738 0.004 0.000 1.466 6 Q HN 0.745 nan 8.270 nan 0.000 0.436 7 G N -0.505 108.297 108.800 0.003 0.000 2.755 7 G HA2 0.640 4.600 3.960 -0.000 0.000 0.297 7 G HA3 0.640 4.600 3.960 -0.000 0.000 0.297 7 G C -0.801 174.102 174.900 0.004 0.000 1.441 7 G CA 0.001 45.103 45.100 0.003 0.000 0.964 7 G HN 1.210 nan 8.290 nan 0.000 0.540 8 G N 0.010 108.812 108.800 0.004 0.000 2.675 8 G HA2 0.210 4.170 3.960 -0.000 0.000 0.686 8 G HA3 0.210 4.170 3.960 -0.000 0.000 0.686 8 G C -0.880 174.022 174.900 0.004 0.000 1.215 8 G CA -0.608 44.495 45.100 0.004 0.000 0.777 8 G HN 0.771 nan 8.290 nan 0.000 0.638 9 K N 0.975 121.378 120.400 0.005 0.000 2.668 9 K HA 0.604 4.924 4.320 -0.000 0.000 0.246 9 K C 0.820 177.423 176.600 0.006 0.000 0.976 9 K CA -0.154 56.136 56.287 0.005 0.000 0.902 9 K CB 1.687 34.191 32.500 0.005 0.000 1.172 9 K HN 0.823 nan 8.250 nan 0.000 0.452 10 T N -1.629 112.929 114.554 0.006 0.000 3.028 10 T HA 0.046 4.396 4.350 -0.000 0.000 0.250 10 T C 1.675 176.380 174.700 0.007 0.000 0.979 10 T CA -0.208 61.896 62.100 0.006 0.000 1.004 10 T CB 0.041 68.913 68.868 0.006 0.000 1.120 10 T HN 0.206 nan 8.240 nan 0.000 0.482 11 R N 2.364 122.869 120.500 0.008 0.000 2.115 11 R HA 0.219 4.559 4.340 -0.000 0.000 0.239 11 R C 1.855 178.162 176.300 0.011 0.000 1.133 11 R CA 2.311 58.417 56.100 0.010 0.000 0.935 11 R CB -0.630 29.677 30.300 0.011 0.000 0.853 11 R HN 0.687 nan 8.270 nan 0.000 0.433 12 A N -3.794 119.032 122.820 0.010 0.000 3.036 12 A HA 0.137 4.457 4.320 -0.000 0.000 0.120 12 A C 0.718 178.308 177.584 0.010 0.000 1.402 12 A CA 0.776 52.819 52.037 0.011 0.000 1.949 12 A CB -0.448 18.560 19.000 0.014 0.000 1.896 12 A HN 0.116 nan 8.150 nan 0.000 0.832 13 K N -1.754 118.652 120.400 0.011 0.000 6.796 13 K HA -0.304 4.016 4.320 -0.000 0.000 0.469 13 K C 1.056 177.662 176.600 0.010 0.000 0.368 13 K CA 2.348 58.640 56.287 0.009 0.000 1.945 13 K CB -1.972 30.532 32.500 0.008 0.000 0.693 13 K HN 1.675 nan 8.250 nan 0.000 0.773 14 A N 1.298 124.123 122.820 0.009 0.000 2.465 14 A HA 0.204 4.524 4.320 -0.000 0.000 0.255 14 A C 0.328 177.918 177.584 0.011 0.000 1.274 14 A CA 0.222 52.265 52.037 0.009 0.000 0.920 14 A CB 0.187 19.192 19.000 0.008 0.000 1.033 14 A HN 0.260 nan 8.150 nan 0.000 0.516 15 K N 1.948 122.356 120.400 0.013 0.000 2.281 15 K HA 0.344 4.664 4.320 -0.000 0.000 0.272 15 K C 0.080 176.691 176.600 0.019 0.000 1.048 15 K CA -0.158 56.138 56.287 0.015 0.000 0.898 15 K CB 0.580 33.089 32.500 0.014 0.000 1.128 15 K HN 0.308 nan 8.250 nan 0.000 0.460 16 T N 1.187 115.754 114.554 0.021 0.000 2.860 16 T HA 0.159 4.509 4.350 -0.000 0.000 0.299 16 T C 1.150 175.868 174.700 0.031 0.000 1.045 16 T CA -0.463 61.653 62.100 0.026 0.000 1.071 16 T CB 1.125 70.009 68.868 0.027 0.000 0.985 16 T HN 0.666 nan 8.240 nan 0.000 0.537 17 R N 0.711 121.234 120.500 0.039 0.000 2.148 17 R HA -0.044 4.296 4.340 -0.000 0.000 0.227 17 R C 2.804 179.128 176.300 0.039 0.000 1.103 17 R CA 1.129 57.254 56.100 0.042 0.000 0.983 17 R CB -0.456 29.877 30.300 0.056 0.000 0.874 17 R HN 0.646 nan 8.270 nan 0.000 0.451 18 S N 0.652 116.378 115.700 0.044 0.000 2.356 18 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 18 S C 2.136 176.758 174.600 0.037 0.000 1.032 18 S CA 1.762 59.991 58.200 0.048 0.000 1.005 18 S CB -0.176 63.058 63.200 0.057 0.000 0.867 18 S HN 0.511 nan 8.310 nan 0.000 0.449 19 S N 2.048 117.767 115.700 0.031 0.000 2.368 19 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 19 S C 1.822 176.433 174.600 0.019 0.000 1.030 19 S CA 1.292 59.506 58.200 0.024 0.000 0.999 19 S CB -0.479 62.733 63.200 0.020 0.000 0.844 19 S HN 0.453 nan 8.310 nan 0.000 0.459 20 R N 1.636 122.148 120.500 0.020 0.000 2.127 20 R HA 0.050 4.390 4.340 -0.000 0.000 0.238 20 R C 2.086 178.394 176.300 0.012 0.000 1.134 20 R CA 1.306 57.416 56.100 0.016 0.000 0.975 20 R CB -0.610 29.701 30.300 0.020 0.000 0.865 20 R HN 0.557 nan 8.270 nan 0.000 0.447 21 A N -0.800 122.029 122.820 0.014 0.000 2.275 21 A HA 0.278 4.598 4.320 -0.000 0.000 0.212 21 A C 1.182 178.766 177.584 -0.001 0.000 1.201 21 A CA 0.488 52.528 52.037 0.005 0.000 0.843 21 A CB 0.028 19.033 19.000 0.008 0.000 0.873 21 A HN 0.503 nan 8.150 nan 0.000 0.492 22 G N -0.731 108.073 108.800 0.008 0.000 2.182 22 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.248 22 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.248 22 G C -0.110 174.798 174.900 0.013 0.000 1.042 22 G CA 0.485 45.589 45.100 0.006 0.000 0.775 22 G HN 0.459 nan 8.290 nan 0.000 0.501 23 L N -1.053 120.188 121.223 0.029 0.000 2.322 23 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 23 L C 1.258 178.180 176.870 0.087 0.000 1.012 23 L CA -1.279 53.593 54.840 0.054 0.000 0.815 23 L CB 1.471 43.568 42.059 0.064 0.000 1.295 23 L HN -0.039 nan 8.230 nan 0.000 0.438 24 Q N 0.503 120.385 119.800 0.137 0.000 2.259 24 Q HA 0.200 4.540 4.340 -0.000 0.000 0.201 24 Q C 0.001 176.152 176.000 0.251 0.000 0.938 24 Q CA 0.641 56.549 55.803 0.174 0.000 0.872 24 Q CB 0.226 29.086 28.738 0.204 0.000 0.971 24 Q HN 0.336 nan 8.270 nan 0.000 0.494 25 F N 3.273 123.229 119.950 0.011 0.000 2.496 25 F HA 0.138 4.665 4.527 0.000 0.000 0.344 25 F C -1.643 174.168 175.800 0.018 0.000 1.155 25 F CA -2.400 55.609 58.000 0.015 0.000 1.302 25 F CB 0.123 39.133 39.000 0.017 0.000 1.159 25 F HN -0.071 nan 8.300 nan 0.000 0.595 26 P HA 0.081 nan 4.420 nan 0.000 0.279 26 P C 0.498 177.850 177.300 0.086 0.000 1.318 26 P CA 0.111 63.242 63.100 0.051 0.000 0.819 26 P CB 1.065 32.757 31.700 -0.013 0.000 0.927 27 V N 4.497 124.464 119.914 0.088 0.000 2.343 27 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 27 V C 2.757 178.916 176.094 0.107 0.000 1.051 27 V CA 2.711 65.063 62.300 0.088 0.000 1.036 27 V CB -1.499 30.366 31.823 0.069 0.000 0.654 27 V HN 0.622 nan 8.190 nan 0.000 0.451 28 G N -0.299 108.559 108.800 0.096 0.000 2.446 28 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 28 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 28 G C 1.725 176.689 174.900 0.106 0.000 1.168 28 G CA 1.070 46.235 45.100 0.107 0.000 0.771 28 G HN 0.447 nan 8.290 nan 0.000 0.551 29 R N -0.171 120.373 120.500 0.074 0.000 2.075 29 R HA -0.012 4.328 4.340 -0.000 0.000 0.232 29 R C 2.626 178.982 176.300 0.093 0.000 1.126 29 R CA 1.374 57.511 56.100 0.063 0.000 0.963 29 R CB -0.393 29.924 30.300 0.028 0.000 0.858 29 R HN 0.238 nan 8.270 nan 0.000 0.435 30 V N 0.643 120.620 119.914 0.105 0.000 2.407 30 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 30 V C 2.355 178.541 176.094 0.153 0.000 1.055 30 V CA 2.061 64.430 62.300 0.114 0.000 1.049 30 V CB -0.801 31.086 31.823 0.107 0.000 0.662 30 V HN 0.476 nan 8.190 nan 0.000 0.455 31 H N 0.598 119.701 119.070 0.055 0.000 2.353 31 H HA -0.112 4.444 4.556 0.000 0.000 0.300 31 H C 2.471 177.833 175.328 0.055 0.000 1.090 31 H CA 2.209 58.288 56.048 0.052 0.000 1.327 31 H CB -0.113 29.675 29.762 0.043 0.000 1.383 31 H HN 0.284 nan 8.280 nan 0.000 0.508 32 R N -0.082 120.517 120.500 0.165 0.000 2.075 32 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 32 R C 2.567 178.927 176.300 0.099 0.000 1.126 32 R CA 1.183 57.325 56.100 0.070 0.000 0.963 32 R CB -0.137 30.185 30.300 0.037 0.000 0.858 32 R HN 0.297 nan 8.270 nan 0.000 0.435 33 L N 0.525 121.820 121.223 0.120 0.000 2.093 33 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 33 L C 2.389 179.386 176.870 0.212 0.000 1.085 33 L CA 1.010 55.931 54.840 0.136 0.000 0.755 33 L CB -0.358 41.775 42.059 0.123 0.000 0.904 33 L HN 0.264 nan 8.230 nan 0.000 0.435 34 L N -0.583 120.773 121.223 0.221 0.000 2.046 34 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 34 L C 2.856 179.912 176.870 0.310 0.000 1.077 34 L CA 1.328 56.340 54.840 0.286 0.000 0.747 34 L CB -0.402 41.768 42.059 0.185 0.000 0.896 34 L HN 0.212 nan 8.230 nan 0.000 0.432 35 R N -0.118 120.505 120.500 0.205 0.000 2.090 35 R HA -0.165 4.175 4.340 -0.000 0.000 0.228 35 R C 2.257 178.598 176.300 0.070 0.000 1.110 35 R CA 1.057 57.231 56.100 0.124 0.000 0.973 35 R CB -0.200 30.132 30.300 0.054 0.000 0.869 35 R HN 0.238 nan 8.270 nan 0.000 0.440 36 K N 0.413 120.853 120.400 0.066 0.000 2.283 36 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 36 K C 1.639 178.217 176.600 -0.037 0.000 1.048 36 K CA 1.218 57.516 56.287 0.019 0.000 0.948 36 K CB 0.038 32.556 32.500 0.030 0.000 0.742 36 K HN 0.232 nan 8.250 nan 0.000 0.458 37 G N 0.231 108.998 108.800 -0.054 0.000 2.985 37 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.209 37 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.209 37 G C -0.402 174.082 174.900 -0.692 0.000 1.165 37 G CA -0.064 44.803 45.100 -0.389 0.000 0.776 37 G HN 0.496 nan 8.290 nan 0.000 0.541 38 N N -1.498 117.000 118.700 -0.337 0.000 2.738 38 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 38 N C 0.305 175.639 175.510 -0.294 0.000 1.047 38 N CA 0.534 53.433 53.050 -0.251 0.000 0.707 38 N CB -1.515 36.845 38.487 -0.213 0.000 0.937 38 N HN 0.577 nan 8.380 nan 0.000 0.545 39 Y N -1.127 119.185 120.300 0.019 0.000 2.436 39 Y HA 0.465 5.015 4.550 -0.000 0.000 0.288 39 Y C 1.404 177.312 175.900 0.013 0.000 1.112 39 Y CA 0.689 58.798 58.100 0.016 0.000 1.220 39 Y CB 0.550 39.021 38.460 0.019 0.000 1.073 39 Y HN 0.372 nan 8.280 nan 0.000 0.552 40 A N -0.823 122.086 122.820 0.149 0.000 2.586 40 A HA 0.451 4.771 4.320 -0.000 0.000 0.290 40 A C 0.029 177.650 177.584 0.063 0.000 1.086 40 A CA -0.585 51.505 52.037 0.088 0.000 0.665 40 A CB 0.745 19.797 19.000 0.085 0.000 1.279 40 A HN -0.030 nan 8.150 nan 0.000 0.423 41 E N -0.052 120.174 120.200 0.043 0.000 2.150 41 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 41 E C 0.523 177.149 176.600 0.043 0.000 0.985 41 E CA 1.413 57.832 56.400 0.033 0.000 0.814 41 E CB 0.041 29.755 29.700 0.023 0.000 0.752 41 E HN 0.504 nan 8.360 nan 0.000 0.466 42 R N -1.317 119.214 120.500 0.052 0.000 2.807 42 R HA 0.611 4.951 4.340 -0.000 0.000 0.276 42 R C -1.466 174.884 176.300 0.083 0.000 0.979 42 R CA -0.832 55.305 56.100 0.062 0.000 0.928 42 R CB 2.640 32.968 30.300 0.047 0.000 1.191 42 R HN -0.208 nan 8.270 nan 0.000 0.471 43 V N 1.539 121.524 119.914 0.119 0.000 2.482 43 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 43 V C 0.381 176.549 176.094 0.124 0.000 1.026 43 V CA -0.891 61.489 62.300 0.134 0.000 0.856 43 V CB 1.747 33.712 31.823 0.235 0.000 1.001 43 V HN 0.962 nan 8.190 nan 0.000 0.424 44 G N 2.705 111.526 108.800 0.034 0.000 2.636 44 G HA2 0.430 4.390 3.960 -0.000 0.000 0.246 44 G HA3 0.430 4.390 3.960 -0.000 0.000 0.246 44 G C 1.099 175.969 174.900 -0.050 0.000 1.216 44 G CA 0.231 45.341 45.100 0.016 0.000 0.854 44 G HN 1.032 nan 8.290 nan 0.000 0.572 45 A N 0.564 123.378 122.820 -0.010 0.000 1.972 45 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 45 A C 2.508 180.035 177.584 -0.095 0.000 1.169 45 A CA 2.181 54.193 52.037 -0.042 0.000 0.635 45 A CB -0.674 18.347 19.000 0.035 0.000 0.810 45 A HN 1.025 nan 8.150 nan 0.000 0.446 46 G N -1.016 107.754 108.800 -0.049 0.000 2.511 46 G HA2 0.168 4.128 3.960 -0.000 0.000 0.217 46 G HA3 0.168 4.128 3.960 -0.000 0.000 0.217 46 G C 1.588 176.476 174.900 -0.021 0.000 1.133 46 G CA 1.076 46.166 45.100 -0.018 0.000 0.792 46 G HN 0.706 nan 8.290 nan 0.000 0.539 47 A N 1.982 124.753 122.820 -0.082 0.000 1.877 47 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 47 A C 0.939 178.485 177.584 -0.064 0.000 1.186 47 A CA 1.881 53.870 52.037 -0.080 0.000 0.620 47 A CB -1.023 17.915 19.000 -0.103 0.000 0.822 47 A HN 0.402 nan 8.150 nan 0.000 0.443 48 P HA -0.025 nan 4.420 nan 0.000 0.225 48 P C 1.509 178.808 177.300 -0.002 0.000 1.156 48 P CA 0.995 64.043 63.100 -0.086 0.000 0.787 48 P CB -0.066 31.527 31.700 -0.178 0.000 0.802 49 V N -0.692 119.220 119.914 -0.003 0.000 2.323 49 V HA -0.231 3.889 4.120 -0.000 0.000 0.244 49 V C 2.588 178.717 176.094 0.060 0.000 1.041 49 V CA 1.613 63.931 62.300 0.029 0.000 1.025 49 V CB -1.422 30.413 31.823 0.019 0.000 0.656 49 V HN -0.013 nan 8.190 nan 0.000 0.451 50 Y N -0.041 120.233 120.300 -0.044 0.000 2.145 50 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 50 Y C 2.337 178.215 175.900 -0.037 0.000 1.145 50 Y CA 1.889 59.963 58.100 -0.043 0.000 1.148 50 Y CB -0.005 38.425 38.460 -0.049 0.000 0.981 50 Y HN 0.225 nan 8.280 nan 0.000 0.507 51 L N 0.446 121.797 121.223 0.214 0.000 2.017 51 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 51 L C 2.441 179.363 176.870 0.087 0.000 1.073 51 L CA 2.106 57.027 54.840 0.135 0.000 0.745 51 L CB -1.293 40.802 42.059 0.061 0.000 0.894 51 L HN 0.233 nan 8.230 nan 0.000 0.432 52 A N -0.329 122.544 122.820 0.087 0.000 1.908 52 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 52 A C 2.472 180.053 177.584 -0.003 0.000 1.181 52 A CA 2.109 54.213 52.037 0.112 0.000 0.627 52 A CB -1.279 17.809 19.000 0.146 0.000 0.818 52 A HN 0.607 nan 8.150 nan 0.000 0.445 53 A N -0.679 122.117 122.820 -0.039 0.000 1.908 53 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 53 A C 2.245 179.758 177.584 -0.119 0.000 1.181 53 A CA 1.886 53.855 52.037 -0.112 0.000 0.627 53 A CB -0.946 17.944 19.000 -0.184 0.000 0.818 53 A HN 0.423 nan 8.150 nan 0.000 0.445 54 V N 0.115 119.985 119.914 -0.073 0.000 2.358 54 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 54 V C 2.552 178.631 176.094 -0.025 0.000 1.047 54 V CA 1.902 64.204 62.300 0.004 0.000 1.035 54 V CB -0.752 31.119 31.823 0.079 0.000 0.658 54 V HN 0.569 nan 8.190 nan 0.000 0.452 55 L N -0.219 120.943 121.223 -0.103 0.000 2.083 55 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 55 L C 2.572 179.065 176.870 -0.629 0.000 1.083 55 L CA 1.898 56.618 54.840 -0.198 0.000 0.752 55 L CB -0.561 41.489 42.059 -0.016 0.000 0.899 55 L HN 0.426 nan 8.230 nan 0.000 0.433 56 E N -0.226 119.424 120.200 -0.916 0.000 2.072 56 E HA -0.281 4.069 4.350 -0.000 0.000 0.191 56 E C 2.214 178.540 176.600 -0.457 0.000 0.985 56 E CA 1.300 57.024 56.400 -1.126 0.000 0.801 56 E CB -0.162 29.129 29.700 -0.681 0.000 0.750 56 E HN 0.446 nan 8.360 nan 0.000 0.452 57 Y N 1.189 121.290 120.300 -0.331 0.000 2.145 57 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 57 Y C 1.853 177.661 175.900 -0.154 0.000 1.145 57 Y CA 1.626 59.608 58.100 -0.197 0.000 1.148 57 Y CB -0.322 38.045 38.460 -0.155 0.000 0.981 57 Y HN 0.025 nan 8.280 nan 0.000 0.507 58 L N -0.759 120.223 121.223 -0.402 0.000 2.093 58 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 58 L C 2.334 179.020 176.870 -0.307 0.000 1.085 58 L CA 1.716 56.312 54.840 -0.407 0.000 0.755 58 L CB -0.860 41.109 42.059 -0.150 0.000 0.904 58 L HN 0.219 nan 8.230 nan 0.000 0.435 59 T N -0.082 114.321 114.554 -0.252 0.000 2.746 59 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 59 T C 2.028 176.645 174.700 -0.139 0.000 1.039 59 T CA 1.326 63.347 62.100 -0.131 0.000 1.142 59 T CB -0.195 68.639 68.868 -0.056 0.000 0.866 59 T HN 0.445 nan 8.240 nan 0.000 0.444 60 A N 1.367 124.066 122.820 -0.202 0.000 1.902 60 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 60 A C 2.197 179.672 177.584 -0.183 0.000 1.181 60 A CA 2.018 53.962 52.037 -0.154 0.000 0.623 60 A CB -0.596 18.322 19.000 -0.137 0.000 0.818 60 A HN 0.478 nan 8.150 nan 0.000 0.443 61 E N 0.101 120.110 120.200 -0.318 0.000 2.051 61 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 61 E C 1.753 178.260 176.600 -0.156 0.000 0.991 61 E CA 1.518 57.752 56.400 -0.276 0.000 0.799 61 E CB -0.371 29.067 29.700 -0.436 0.000 0.748 61 E HN 0.603 nan 8.360 nan 0.000 0.449 62 I N -0.360 120.126 120.570 -0.140 0.000 2.315 62 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 62 I C 1.892 177.982 176.117 -0.045 0.000 1.117 62 I CA 0.858 62.113 61.300 -0.074 0.000 1.404 62 I CB 0.057 38.024 38.000 -0.054 0.000 1.071 62 I HN 0.170 nan 8.210 nan 0.000 0.419 63 L N 0.468 121.664 121.223 -0.045 0.000 2.093 63 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 63 L C 2.497 179.351 176.870 -0.027 0.000 1.085 63 L CA 1.304 56.132 54.840 -0.020 0.000 0.755 63 L CB -0.676 41.378 42.059 -0.009 0.000 0.904 63 L HN 0.289 nan 8.230 nan 0.000 0.435 64 E N 1.055 121.229 120.200 -0.043 0.000 2.023 64 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 64 E C 2.177 178.757 176.600 -0.033 0.000 1.003 64 E CA 1.616 57.993 56.400 -0.038 0.000 0.809 64 E CB -0.315 29.357 29.700 -0.046 0.000 0.755 64 E HN 0.350 nan 8.360 nan 0.000 0.449 65 L N -0.122 121.080 121.223 -0.035 0.000 2.083 65 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 65 L C 2.557 179.416 176.870 -0.019 0.000 1.083 65 L CA 1.091 55.915 54.840 -0.026 0.000 0.752 65 L CB -0.591 41.453 42.059 -0.025 0.000 0.899 65 L HN 0.252 nan 8.230 nan 0.000 0.433 66 A N 0.313 123.127 122.820 -0.010 0.000 1.898 66 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 66 A C 2.409 179.978 177.584 -0.025 0.000 1.181 66 A CA 1.518 53.563 52.037 0.014 0.000 0.620 66 A CB -1.142 17.882 19.000 0.040 0.000 0.819 66 A HN 0.423 nan 8.150 nan 0.000 0.442 67 G N -0.026 108.754 108.800 -0.034 0.000 2.432 67 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 67 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 67 G C 1.366 176.213 174.900 -0.088 0.000 1.135 67 G CA 1.078 46.142 45.100 -0.060 0.000 0.767 67 G HN 0.517 nan 8.290 nan 0.000 0.550 68 N N 1.241 119.902 118.700 -0.066 0.000 2.142 68 N HA -0.034 4.705 4.740 -0.000 0.000 0.186 68 N C 2.490 177.945 175.510 -0.091 0.000 1.023 68 N CA 1.228 54.240 53.050 -0.064 0.000 0.852 68 N CB -0.538 37.925 38.487 -0.040 0.000 0.998 68 N HN 0.297 nan 8.380 nan 0.000 0.424 69 A N 0.916 123.678 122.820 -0.095 0.000 1.902 69 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 69 A C 2.340 179.739 177.584 -0.309 0.000 1.181 69 A CA 1.919 53.891 52.037 -0.109 0.000 0.623 69 A CB -0.852 18.145 19.000 -0.005 0.000 0.818 69 A HN 0.309 nan 8.150 nan 0.000 0.443 70 A N -0.393 122.089 122.820 -0.563 0.000 1.902 70 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 70 A C 2.277 179.654 177.584 -0.344 0.000 1.181 70 A CA 1.704 53.211 52.037 -0.884 0.000 0.623 70 A CB -0.526 18.097 19.000 -0.628 0.000 0.818 70 A HN 0.541 nan 8.150 nan 0.000 0.443 71 R N -0.331 120.047 120.500 -0.202 0.000 2.073 71 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 71 R C 1.361 177.609 176.300 -0.086 0.000 1.134 71 R CA 1.864 57.898 56.100 -0.110 0.000 0.952 71 R CB -0.441 29.814 30.300 -0.076 0.000 0.850 71 R HN 0.438 nan 8.270 nan 0.000 0.433 72 D N 0.354 120.702 120.400 -0.086 0.000 2.182 72 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 72 D C 0.760 177.038 176.300 -0.036 0.000 0.986 72 D CA 1.031 55.001 54.000 -0.050 0.000 0.847 72 D CB -0.229 40.547 40.800 -0.039 0.000 0.942 72 D HN 0.304 nan 8.370 nan 0.000 0.467 73 N N 0.575 119.244 118.700 -0.053 0.000 2.251 73 N HA 0.021 4.761 4.740 -0.000 0.000 0.217 73 N C -0.320 175.189 175.510 -0.003 0.000 1.124 73 N CA -0.003 53.045 53.050 -0.004 0.000 0.843 73 N CB 0.597 39.121 38.487 0.062 0.000 1.024 73 N HN 0.168 nan 8.380 nan 0.000 0.501 74 K N 0.559 120.943 120.400 -0.027 0.000 3.077 74 K HA -0.168 4.152 4.320 -0.000 0.000 0.264 74 K C -0.588 176.007 176.600 -0.010 0.000 1.008 74 K CA 0.877 57.153 56.287 -0.018 0.000 0.740 74 K CB -0.780 31.718 32.500 -0.003 0.000 1.273 74 K HN 0.148 nan 8.250 nan 0.000 0.477 75 K N -0.238 120.143 120.400 -0.031 0.000 2.328 75 K HA 0.285 4.605 4.320 -0.000 0.000 0.246 75 K C 1.180 177.763 176.600 -0.029 0.000 0.955 75 K CA -0.352 55.935 56.287 -0.001 0.000 0.817 75 K CB 1.795 34.337 32.500 0.070 0.000 1.208 75 K HN 0.180 nan 8.250 nan 0.000 0.432 76 T N -2.246 112.309 114.554 0.002 0.000 3.023 76 T HA 0.144 4.494 4.350 -0.000 0.000 0.253 76 T C 0.584 175.292 174.700 0.014 0.000 1.038 76 T CA -0.057 62.040 62.100 -0.005 0.000 0.962 76 T CB 0.387 69.255 68.868 -0.001 0.000 1.018 76 T HN 0.436 nan 8.240 nan 0.000 0.521 77 R N 1.003 121.533 120.500 0.049 0.000 2.387 77 R HA 0.603 4.943 4.340 -0.000 0.000 0.314 77 R C -0.947 175.444 176.300 0.152 0.000 0.958 77 R CA -0.915 55.228 56.100 0.071 0.000 0.846 77 R CB 0.810 31.145 30.300 0.059 0.000 1.147 77 R HN 0.286 nan 8.270 nan 0.000 0.447 78 I N 6.919 127.575 120.570 0.143 0.000 2.533 78 I HA 0.112 4.282 4.170 -0.000 0.000 0.284 78 I C 0.614 176.829 176.117 0.165 0.000 1.109 78 I CA 0.111 61.567 61.300 0.261 0.000 1.412 78 I CB 0.569 38.649 38.000 0.134 0.000 1.396 78 I HN 0.549 nan 8.210 nan 0.000 0.543 79 I N 4.085 124.707 120.570 0.087 0.000 3.170 79 I HA 0.508 4.678 4.170 -0.000 0.000 0.312 79 I C -2.260 173.774 176.117 -0.138 0.000 1.085 79 I CA -2.405 58.833 61.300 -0.103 0.000 0.999 79 I CB 1.208 39.082 38.000 -0.209 0.000 1.233 79 I HN 0.215 nan 8.210 nan 0.000 0.467 80 P HA -0.200 nan 4.420 nan 0.000 0.216 80 P C 1.444 178.688 177.300 -0.093 0.000 1.154 80 P CA 1.484 64.542 63.100 -0.071 0.000 0.865 80 P CB -0.044 31.624 31.700 -0.053 0.000 0.789 81 R N -0.298 120.097 120.500 -0.176 0.000 2.103 81 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 81 R C 2.090 178.341 176.300 -0.080 0.000 1.142 81 R CA 1.995 57.998 56.100 -0.161 0.000 0.960 81 R CB -1.627 28.527 30.300 -0.243 0.000 0.858 81 R HN 0.378 nan 8.270 nan 0.000 0.439 82 H N -0.715 118.354 119.070 -0.002 0.000 2.389 82 H HA 0.004 4.560 4.556 -0.000 0.000 0.299 82 H C 1.963 177.288 175.328 -0.005 0.000 1.081 82 H CA 1.243 57.289 56.048 -0.004 0.000 1.345 82 H CB 0.021 29.781 29.762 -0.004 0.000 1.393 82 H HN 0.119 nan 8.280 nan 0.000 0.520 83 L N 0.371 121.651 121.223 0.095 0.000 2.046 83 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 83 L C 2.680 179.568 176.870 0.031 0.000 1.077 83 L CA 1.285 56.154 54.840 0.049 0.000 0.747 83 L CB -0.304 41.771 42.059 0.026 0.000 0.896 83 L HN 0.275 nan 8.230 nan 0.000 0.432 84 Q N 0.601 120.412 119.800 0.019 0.000 2.084 84 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 84 Q C 2.149 178.161 176.000 0.021 0.000 0.978 84 Q CA 1.649 57.459 55.803 0.012 0.000 0.844 84 Q CB -0.280 28.458 28.738 0.000 0.000 0.898 84 Q HN 0.444 nan 8.270 nan 0.000 0.426 85 L N -0.099 121.146 121.223 0.037 0.000 2.046 85 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 85 L C 2.489 179.377 176.870 0.030 0.000 1.077 85 L CA 1.062 55.926 54.840 0.040 0.000 0.747 85 L CB -0.831 41.268 42.059 0.067 0.000 0.896 85 L HN 0.365 nan 8.230 nan 0.000 0.432 86 A N -0.300 122.540 122.820 0.034 0.000 1.883 86 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 86 A C 2.340 179.927 177.584 0.006 0.000 1.186 86 A CA 1.976 54.022 52.037 0.016 0.000 0.624 86 A CB -0.871 18.138 19.000 0.014 0.000 0.822 86 A HN 0.188 nan 8.150 nan 0.000 0.444 87 V N 0.184 120.102 119.914 0.007 0.000 2.307 87 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 87 V C 2.642 178.739 176.094 0.004 0.000 1.045 87 V CA 1.960 64.261 62.300 0.002 0.000 1.024 87 V CB -0.751 31.074 31.823 0.003 0.000 0.651 87 V HN 0.454 nan 8.190 nan 0.000 0.449 88 R N 0.376 120.880 120.500 0.007 0.000 2.189 88 R HA 0.032 4.372 4.340 -0.000 0.000 0.218 88 R C 1.638 177.942 176.300 0.006 0.000 1.074 88 R CA 0.564 56.667 56.100 0.007 0.000 0.991 88 R CB -0.846 29.458 30.300 0.007 0.000 0.883 88 R HN 0.499 nan 8.270 nan 0.000 0.457 89 N N 1.082 119.787 118.700 0.007 0.000 2.398 89 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 89 N C -0.548 174.964 175.510 0.003 0.000 1.122 89 N CA 0.313 53.366 53.050 0.006 0.000 0.866 89 N CB 0.231 38.722 38.487 0.007 0.000 0.970 89 N HN 0.200 nan 8.380 nan 0.000 0.462 90 D N 0.310 120.712 120.400 0.002 0.000 2.349 90 D HA 0.081 4.721 4.640 -0.000 0.000 0.232 90 D C 1.019 177.321 176.300 0.003 0.000 1.071 90 D CA -0.376 53.624 54.000 0.001 0.000 0.832 90 D CB 1.558 42.356 40.800 -0.004 0.000 1.086 90 D HN -0.052 nan 8.370 nan 0.000 0.504 91 E N 2.651 122.854 120.200 0.005 0.000 2.049 91 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 91 E C 0.950 177.555 176.600 0.008 0.000 1.007 91 E CA 1.444 57.848 56.400 0.006 0.000 0.809 91 E CB 0.299 30.003 29.700 0.007 0.000 0.749 91 E HN 0.642 nan 8.360 nan 0.000 0.450 92 E N 0.173 120.379 120.200 0.010 0.000 2.072 92 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 92 E C 2.390 178.996 176.600 0.010 0.000 0.985 92 E CA 0.820 57.228 56.400 0.014 0.000 0.801 92 E CB -0.085 29.628 29.700 0.022 0.000 0.750 92 E HN 0.336 nan 8.360 nan 0.000 0.452 93 L N 1.261 122.486 121.223 0.003 0.000 2.083 93 L HA -0.182 4.157 4.340 -0.000 0.000 0.209 93 L C 2.396 179.267 176.870 0.001 0.000 1.083 93 L CA 0.918 55.757 54.840 -0.003 0.000 0.752 93 L CB -0.419 41.632 42.059 -0.013 0.000 0.899 93 L HN 0.154 nan 8.230 nan 0.000 0.433 94 N N 0.664 119.366 118.700 0.003 0.000 2.104 94 N HA -0.259 4.481 4.740 -0.000 0.000 0.190 94 N C 1.797 177.311 175.510 0.006 0.000 1.024 94 N CA 1.579 54.632 53.050 0.005 0.000 0.853 94 N CB 0.005 38.495 38.487 0.005 0.000 1.008 94 N HN 0.185 nan 8.380 nan 0.000 0.424 95 K N -0.390 120.014 120.400 0.008 0.000 2.031 95 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 95 K C 1.935 178.541 176.600 0.010 0.000 1.049 95 K CA 0.906 57.199 56.287 0.009 0.000 0.939 95 K CB -0.345 32.161 32.500 0.010 0.000 0.717 95 K HN 0.192 nan 8.250 nan 0.000 0.438 96 L N 1.251 122.481 121.223 0.011 0.000 2.079 96 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 96 L C 1.211 178.087 176.870 0.011 0.000 1.081 96 L CA 1.734 56.581 54.840 0.012 0.000 0.752 96 L CB -0.131 41.936 42.059 0.012 0.000 0.896 96 L HN 0.225 nan 8.230 nan 0.000 0.433 97 L N -0.600 120.627 121.223 0.008 0.000 2.912 97 L HA 0.270 4.610 4.340 -0.000 0.000 0.240 97 L C 1.932 178.807 176.870 0.008 0.000 1.262 97 L CA 0.266 55.111 54.840 0.008 0.000 1.058 97 L CB -0.679 41.384 42.059 0.006 0.000 1.383 97 L HN 0.288 nan 8.230 nan 0.000 0.512 98 G N 0.364 109.169 108.800 0.008 0.000 2.479 98 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 98 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 98 G C 1.356 176.261 174.900 0.007 0.000 1.115 98 G CA 0.327 45.432 45.100 0.007 0.000 0.757 98 G HN 0.217 nan 8.290 nan 0.000 0.560 99 R N -0.209 120.297 120.500 0.008 0.000 2.700 99 R HA 0.378 4.718 4.340 -0.000 0.000 0.399 99 R C -0.909 175.397 176.300 0.009 0.000 1.115 99 R CA -0.156 55.949 56.100 0.008 0.000 1.058 99 R CB 0.611 30.917 30.300 0.009 0.000 1.389 99 R HN 0.176 nan 8.270 nan 0.000 0.582 100 V N 0.608 120.527 119.914 0.008 0.000 2.680 100 V HA 0.437 4.557 4.120 -0.000 0.000 0.309 100 V C 0.002 176.100 176.094 0.007 0.000 1.052 100 V CA -0.504 61.801 62.300 0.009 0.000 0.908 100 V CB 2.534 34.362 31.823 0.010 0.000 1.001 100 V HN 0.092 nan 8.190 nan 0.000 0.431 101 T N 5.561 120.119 114.554 0.006 0.000 2.779 101 T HA 0.592 4.942 4.350 -0.000 0.000 0.280 101 T C -0.270 174.432 174.700 0.003 0.000 0.987 101 T CA -0.107 61.995 62.100 0.004 0.000 0.966 101 T CB 0.858 69.727 68.868 0.003 0.000 0.933 101 T HN 0.371 nan 8.240 nan 0.000 0.442 102 I N 3.208 123.778 120.570 0.001 0.000 2.304 102 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 102 I C 0.919 177.033 176.117 -0.006 0.000 1.018 102 I CA -0.705 60.594 61.300 -0.001 0.000 1.260 102 I CB 0.875 38.874 38.000 -0.002 0.000 1.390 102 I HN 0.671 nan 8.210 nan 0.000 0.475 103 A N 6.021 128.838 122.820 -0.006 0.000 2.498 103 A HA 0.120 4.440 4.320 -0.000 0.000 0.239 103 A C 0.839 178.414 177.584 -0.016 0.000 1.068 103 A CA -0.002 52.030 52.037 -0.009 0.000 0.766 103 A CB 0.213 19.209 19.000 -0.007 0.000 1.003 103 A HN 0.814 nan 8.150 nan 0.000 0.497 104 Q N -0.039 119.750 119.800 -0.018 0.000 2.481 104 Q HA -0.206 4.134 4.340 -0.000 0.000 0.272 104 Q C 1.031 177.009 176.000 -0.036 0.000 1.157 104 Q CA 1.302 57.089 55.803 -0.027 0.000 0.935 104 Q CB -2.026 26.693 28.738 -0.032 0.000 1.338 104 Q HN 1.231 nan 8.270 nan 0.000 0.494 105 G N -0.888 107.896 108.800 -0.026 0.000 2.595 105 G HA2 0.347 4.307 3.960 -0.000 0.000 0.213 105 G HA3 0.347 4.307 3.960 -0.000 0.000 0.213 105 G C 0.895 175.782 174.900 -0.022 0.000 1.141 105 G CA 1.001 46.085 45.100 -0.027 0.000 0.806 105 G HN 0.926 nan 8.290 nan 0.000 0.530 106 G N -0.893 107.897 108.800 -0.017 0.000 2.645 106 G HA2 0.099 4.059 3.960 -0.000 0.000 0.246 106 G HA3 0.099 4.059 3.960 -0.000 0.000 0.246 106 G C 0.083 174.980 174.900 -0.006 0.000 1.322 106 G CA 0.738 45.831 45.100 -0.011 0.000 0.898 106 G HN 1.544 nan 8.290 nan 0.000 0.573 107 V N -2.723 117.190 119.914 -0.002 0.000 3.155 107 V HA 0.849 4.969 4.120 -0.000 0.000 0.313 107 V C 0.714 176.810 176.094 0.004 0.000 1.162 107 V CA -1.307 60.993 62.300 0.001 0.000 1.048 107 V CB 1.693 33.517 31.823 0.001 0.000 1.092 107 V HN 1.073 nan 8.190 nan 0.000 0.447 108 L N 1.528 122.755 121.223 0.006 0.000 2.397 108 L HA 0.429 4.769 4.340 -0.000 0.000 0.271 108 L C -2.113 174.761 176.870 0.006 0.000 1.148 108 L CA -1.335 53.509 54.840 0.008 0.000 0.825 108 L CB 0.646 42.709 42.059 0.008 0.000 1.117 108 L HN 0.518 nan 8.230 nan 0.000 0.456 109 P HA 0.100 nan 4.420 nan 0.000 0.267 109 P C -0.977 176.326 177.300 0.005 0.000 1.209 109 P CA 0.227 63.331 63.100 0.006 0.000 0.763 109 P CB 0.362 32.067 31.700 0.007 0.000 0.816 110 N N 3.348 122.050 118.700 0.004 0.000 2.839 110 N HA 0.242 4.982 4.740 -0.000 0.000 0.258 110 N C -1.803 173.709 175.510 0.003 0.000 1.150 110 N CA -0.259 52.793 53.050 0.004 0.000 0.957 110 N CB 0.574 39.063 38.487 0.004 0.000 1.560 110 N HN 0.118 nan 8.380 nan 0.000 0.588 111 I N 2.227 122.799 120.570 0.003 0.000 2.378 111 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 111 I C 0.189 176.307 176.117 0.002 0.000 0.992 111 I CA -0.945 60.356 61.300 0.002 0.000 1.154 111 I CB 1.656 39.658 38.000 0.002 0.000 1.315 111 I HN 0.275 nan 8.210 nan 0.000 0.448 112 Q N 3.743 123.544 119.800 0.002 0.000 2.300 112 Q HA 0.078 4.418 4.340 -0.000 0.000 0.280 112 Q C 1.199 177.200 176.000 0.002 0.000 1.033 112 Q CA 0.210 56.014 55.803 0.002 0.000 0.903 112 Q CB 0.922 29.661 28.738 0.002 0.000 1.195 112 Q HN 0.698 nan 8.270 nan 0.000 0.386 113 S N 1.822 117.523 115.700 0.002 0.000 2.381 113 S HA -0.198 4.272 4.470 -0.000 0.000 0.230 113 S C 1.815 176.416 174.600 0.002 0.000 1.052 113 S CA 1.810 60.011 58.200 0.002 0.000 1.068 113 S CB -0.410 62.791 63.200 0.002 0.000 0.918 113 S HN 0.698 nan 8.310 nan 0.000 0.448 114 V N 0.173 120.088 119.914 0.001 0.000 3.026 114 V HA -0.010 4.110 4.120 -0.000 0.000 0.265 114 V C 1.521 177.615 176.094 0.001 0.000 1.121 114 V CA 1.481 63.782 62.300 0.001 0.000 1.142 114 V CB -0.968 30.855 31.823 0.001 0.000 0.730 114 V HN 0.482 nan 8.190 nan 0.000 0.503 115 L N -0.437 120.786 121.223 0.001 0.000 2.509 115 L HA 0.314 4.654 4.340 -0.000 0.000 0.222 115 L C 0.997 177.868 176.870 0.001 0.000 1.123 115 L CA 0.070 54.911 54.840 0.001 0.000 0.856 115 L CB -0.154 41.906 42.059 0.001 0.000 0.985 115 L HN 0.280 nan 8.230 nan 0.000 0.456 116 L N 1.264 122.488 121.223 0.001 0.000 2.417 116 L HA 0.235 4.575 4.340 -0.000 0.000 0.268 116 L C -1.516 175.355 176.870 0.001 0.000 1.158 116 L CA -1.686 53.155 54.840 0.001 0.000 0.819 116 L CB 0.022 42.082 42.059 0.001 0.000 1.112 116 L HN -0.074 nan 8.230 nan 0.000 0.458 117 P HA 0.368 nan 4.420 nan 0.000 0.277 117 P C -0.719 176.582 177.300 0.001 0.000 1.276 117 P CA -0.328 62.773 63.100 0.001 0.000 0.788 117 P CB 1.397 33.098 31.700 0.001 0.000 1.114 118 K N -1.781 118.620 120.400 0.001 0.000 4.871 118 K HA 0.069 4.389 4.320 -0.000 0.000 0.634 118 K C -0.514 176.086 176.600 0.001 0.000 0.978 118 K CA -0.492 55.796 56.287 0.001 0.000 0.948 118 K CB -0.646 31.855 32.500 0.001 0.000 1.812 118 K HN 0.466 nan 8.250 nan 0.000 0.841 119 K N 0.635 121.036 120.400 0.001 0.000 3.209 119 K HA -0.207 4.113 4.320 -0.000 0.000 0.289 119 K C 0.041 176.642 176.600 0.001 0.000 1.191 119 K CA 2.376 58.663 56.287 0.001 0.000 0.851 119 K CB -1.928 30.572 32.500 0.001 0.000 1.242 119 K HN 0.814 nan 8.250 nan 0.000 0.480 120 T N -0.369 114.185 114.554 0.001 0.000 8.413 120 T HA -0.320 4.030 4.350 -0.000 0.000 0.334 120 T C -0.301 174.400 174.700 0.001 0.000 1.928 120 T CA 2.134 64.234 62.100 0.001 0.000 2.815 120 T CB -1.177 67.691 68.868 0.001 0.000 2.611 120 T HN 0.774 nan 8.240 nan 0.000 1.239 121 E N 0.170 120.370 120.200 0.001 0.000 2.291 121 E HA -0.130 4.220 4.350 -0.000 0.000 0.181 121 E C -0.339 176.261 176.600 0.001 0.000 1.480 121 E CA 0.698 57.099 56.400 0.001 0.000 0.674 121 E CB -1.429 28.271 29.700 0.001 0.000 1.108 121 E HN 0.382 nan 8.360 nan 0.000 0.357 122 S N 0.903 116.603 115.700 0.001 0.000 2.486 122 S HA 0.337 4.807 4.470 -0.000 0.000 0.144 122 S C 0.015 174.615 174.600 0.001 0.000 1.542 122 S CA 0.433 58.633 58.200 0.001 0.000 1.262 122 S CB 0.882 64.082 63.200 0.001 0.000 1.462 122 S HN 0.568 nan 8.310 nan 0.000 0.381 123 S N 2.113 117.813 115.700 0.001 0.000 3.276 123 S HA -0.257 4.213 4.470 -0.000 0.000 0.600 123 S C 1.245 175.846 174.600 0.000 0.000 2.832 123 S CA 2.220 60.420 58.200 0.001 0.000 4.020 123 S CB -0.336 62.864 63.200 0.000 0.000 0.685 123 S HN 0.933 nan 8.310 nan 0.000 1.252 124 K N -0.981 119.420 120.400 0.000 0.000 2.544 124 K HA 0.364 4.684 4.320 -0.000 0.000 0.213 124 K C 0.735 177.335 176.600 0.000 0.000 1.392 124 K CA 0.802 57.089 56.287 0.000 0.000 0.980 124 K CB 0.004 32.505 32.500 0.000 0.000 1.177 124 K HN 0.290 nan 8.250 nan 0.000 0.570 125 S N 2.053 117.753 115.700 0.000 0.000 2.741 125 S HA 0.243 4.713 4.470 -0.000 0.000 0.247 125 S C -0.902 173.698 174.600 0.000 0.000 1.050 125 S CA -0.482 57.718 58.200 0.000 0.000 1.025 125 S CB 0.197 63.397 63.200 0.000 0.000 0.897 125 S HN 0.191 nan 8.310 nan 0.000 0.508 126 K N 0.970 121.370 120.400 0.000 0.000 4.278 126 K HA -0.101 4.219 4.320 -0.000 0.000 0.306 126 K C -0.266 176.334 176.600 0.000 0.000 1.041 126 K CA 0.313 56.600 56.287 0.000 0.000 0.957 126 K CB -2.257 30.243 32.500 0.000 0.000 1.522 126 K HN 0.458 nan 8.250 nan 0.000 0.437 127 S N -0.361 115.340 115.700 0.000 0.000 3.725 127 S HA 0.512 4.982 4.470 -0.000 0.000 0.307 127 S C -0.642 173.958 174.600 0.000 0.000 1.149 127 S CA -0.942 57.258 58.200 0.000 0.000 1.207 127 S CB 1.474 64.674 63.200 0.000 0.000 1.611 127 S HN 0.324 nan 8.310 nan 0.000 0.592 128 K N 0.000 120.400 120.400 0.000 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 128 K CA 0.000 56.287 56.287 0.000 0.000 0.838 128 K CB 0.000 32.500 32.500 0.000 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543