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 1dkk_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNS QATNRNTDGS DATA SEQUENCE TDYGVLQINS RWWcNDGKTP GSRNLcNIPc SALLSSDITA TVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.512 176.600 -0.147 0.000 0.988 1 K CA 0.000 56.188 56.287 -0.164 0.000 0.838 1 K CB 0.000 32.297 32.500 -0.338 0.000 1.064 2 V N 3.923 123.760 119.914 -0.128 0.000 2.350 2 V HA 0.440 4.560 4.120 -0.000 0.000 0.276 2 V C -0.445 175.601 176.094 -0.079 0.000 1.028 2 V CA -0.499 61.799 62.300 -0.004 0.000 0.860 2 V CB 0.405 32.255 31.823 0.046 0.000 0.990 2 V HN 0.562 nan 8.190 nan 0.000 0.453 3 F N 2.318 122.284 119.950 0.026 0.000 2.370 3 F HA 0.644 5.170 4.527 -0.001 0.000 0.319 3 F C 1.194 176.885 175.800 -0.181 0.000 1.129 3 F CA 0.180 58.134 58.000 -0.077 0.000 1.109 3 F CB 0.928 39.855 39.000 -0.122 0.000 1.262 3 F HN 0.537 nan 8.300 nan 0.000 0.534 4 G N 0.776 109.579 108.800 0.004 0.000 2.425 4 G HA2 0.290 4.250 3.960 -0.000 0.000 0.302 4 G HA3 0.290 4.250 3.960 -0.000 0.000 0.302 4 G C 0.601 175.276 174.900 -0.374 0.000 1.159 4 G CA -0.610 44.409 45.100 -0.134 0.000 0.865 4 G HN 0.758 nan 8.290 nan 0.000 0.515 5 R N 0.381 120.583 120.500 -0.496 0.000 2.112 5 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 5 R C 2.173 178.322 176.300 -0.251 0.000 1.137 5 R CA 2.426 58.193 56.100 -0.553 0.000 0.944 5 R CB -0.588 29.646 30.300 -0.111 0.000 0.857 5 R HN 0.539 nan 8.270 nan 0.000 0.435 6 c N 0.289 118.821 118.600 -0.114 0.000 2.464 6 c HA 0.030 4.599 4.570 -0.000 0.000 0.278 6 c C 2.451 176.512 174.090 -0.048 0.000 1.375 6 c CA 0.392 56.691 56.329 -0.050 0.000 1.761 6 c CB -0.656 41.845 42.510 -0.015 0.000 1.944 6 c HN 0.652 nan 8.230 nan 0.000 0.509 7 E N 0.858 121.031 120.200 -0.046 0.000 2.051 7 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 7 E C 2.062 178.656 176.600 -0.010 0.000 0.991 7 E CA 1.056 57.471 56.400 0.025 0.000 0.799 7 E CB -0.152 29.611 29.700 0.105 0.000 0.748 7 E HN 0.486 nan 8.360 nan 0.000 0.449 8 L N 0.949 122.087 121.223 -0.141 0.000 2.056 8 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 8 L C 2.308 179.048 176.870 -0.216 0.000 1.078 8 L CA 2.149 56.773 54.840 -0.360 0.000 0.749 8 L CB -0.776 40.983 42.059 -0.499 0.000 0.901 8 L HN 0.185 nan 8.230 nan 0.000 0.433 9 A N -0.417 122.328 122.820 -0.124 0.000 1.908 9 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 9 A C 2.462 180.023 177.584 -0.037 0.000 1.181 9 A CA 2.060 54.070 52.037 -0.044 0.000 0.627 9 A CB -1.229 17.776 19.000 0.007 0.000 0.818 9 A HN 0.586 nan 8.150 nan 0.000 0.445 10 A N -0.290 122.511 122.820 -0.033 0.000 1.877 10 A HA 0.147 4.466 4.320 -0.000 0.000 0.216 10 A C 2.509 180.088 177.584 -0.009 0.000 1.186 10 A CA 2.214 54.244 52.037 -0.013 0.000 0.620 10 A CB -1.001 17.999 19.000 -0.000 0.000 0.822 10 A HN 1.097 nan 8.150 nan 0.000 0.443 11 A N -0.919 121.889 122.820 -0.020 0.000 1.929 11 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 11 A C 2.234 179.849 177.584 0.052 0.000 1.176 11 A CA 1.625 53.681 52.037 0.031 0.000 0.628 11 A CB -0.469 18.519 19.000 -0.021 0.000 0.816 11 A HN 0.518 nan 8.150 nan 0.000 0.444 12 M N -1.072 118.478 119.600 -0.082 0.000 2.254 12 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 12 M C 2.197 178.445 176.300 -0.087 0.000 1.066 12 M CA 1.784 57.002 55.300 -0.137 0.000 1.123 12 M CB -0.179 32.303 32.600 -0.196 0.000 1.388 12 M HN 0.442 nan 8.290 nan 0.000 0.425 13 K N 0.530 120.902 120.400 -0.046 0.000 2.025 13 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 13 K C 1.989 178.567 176.600 -0.035 0.000 1.049 13 K CA 1.359 57.629 56.287 -0.029 0.000 0.933 13 K CB 0.035 32.530 32.500 -0.008 0.000 0.714 13 K HN 0.160 nan 8.250 nan 0.000 0.438 14 R N -0.651 119.828 120.500 -0.035 0.000 2.105 14 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 14 R C 1.532 177.717 176.300 -0.193 0.000 1.135 14 R CA 1.749 57.785 56.100 -0.107 0.000 0.967 14 R CB -0.373 29.850 30.300 -0.129 0.000 0.861 14 R HN 0.415 nan 8.270 nan 0.000 0.442 15 H N -1.141 117.862 119.070 -0.112 0.000 2.547 15 H HA 0.157 4.713 4.556 -0.000 0.000 0.274 15 H C 0.952 176.181 175.328 -0.164 0.000 1.024 15 H CA 0.626 56.591 56.048 -0.138 0.000 1.155 15 H CB 0.395 30.054 29.762 -0.173 0.000 1.344 15 H HN 0.478 nan 8.280 nan 0.000 0.598 16 G N 0.380 109.146 108.800 -0.058 0.000 2.147 16 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 16 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 16 G C 1.002 175.844 174.900 -0.096 0.000 1.005 16 G CA 0.437 45.505 45.100 -0.052 0.000 0.713 16 G HN 0.473 nan 8.290 nan 0.000 0.515 17 L N -0.190 120.903 121.223 -0.217 0.000 2.240 17 L HA 0.099 4.439 4.340 -0.000 0.000 0.211 17 L C 1.408 178.198 176.870 -0.133 0.000 1.106 17 L CA 0.743 55.331 54.840 -0.421 0.000 0.793 17 L CB -0.121 41.427 42.059 -0.852 0.000 0.927 17 L HN 0.322 nan 8.230 nan 0.000 0.446 18 D N 0.986 121.389 120.400 0.005 0.000 2.389 18 D HA -0.086 4.554 4.640 -0.000 0.000 0.263 18 D C 0.602 177.015 176.300 0.189 0.000 1.255 18 D CA 0.549 54.633 54.000 0.140 0.000 0.914 18 D CB 0.202 41.058 40.800 0.093 0.000 1.116 18 D HN 0.052 nan 8.370 nan 0.000 0.502 19 N N 1.955 120.823 118.700 0.280 0.000 2.948 19 N HA -0.290 4.450 4.740 -0.000 0.000 0.239 19 N C -0.750 174.896 175.510 0.225 0.000 0.954 19 N CA 0.378 53.559 53.050 0.218 0.000 0.941 19 N CB -1.930 36.627 38.487 0.116 0.000 1.101 19 N HN 0.569 nan 8.380 nan 0.000 0.579 20 Y N 1.888 122.317 120.300 0.215 0.000 2.526 20 Y HA 0.132 4.682 4.550 -0.000 0.000 0.330 20 Y C 1.629 177.702 175.900 0.287 0.000 1.156 20 Y CA 1.141 59.349 58.100 0.180 0.000 1.419 20 Y CB 0.325 38.838 38.460 0.088 0.000 1.250 20 Y HN 0.237 nan 8.280 nan 0.000 0.540 21 R N 3.716 124.048 120.500 -0.279 0.000 3.863 21 R HA -0.241 4.098 4.340 -0.000 0.000 0.313 21 R C 0.843 177.090 176.300 -0.087 0.000 1.202 21 R CA 1.209 57.259 56.100 -0.083 0.000 0.852 21 R CB -1.738 28.666 30.300 0.173 0.000 1.292 21 R HN 1.593 nan 8.270 nan 0.000 0.519 22 G N -2.284 106.467 108.800 -0.082 0.000 2.159 22 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.256 22 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.256 22 G C -0.340 174.422 174.900 -0.230 0.000 0.977 22 G CA 0.452 45.448 45.100 -0.173 0.000 0.652 22 G HN 0.375 nan 8.290 nan 0.000 0.531 23 Y N 2.253 122.623 120.300 0.116 0.000 2.367 23 Y HA 0.527 5.077 4.550 -0.000 0.000 0.342 23 Y C 1.210 177.230 175.900 0.199 0.000 0.979 23 Y CA -0.354 57.788 58.100 0.071 0.000 1.161 23 Y CB 1.198 39.571 38.460 -0.145 0.000 1.155 23 Y HN 0.371 nan 8.280 nan 0.000 0.503 24 S N 2.615 118.470 115.700 0.259 0.000 2.593 24 S HA 0.034 4.504 4.470 -0.000 0.000 0.269 24 S C 1.156 175.953 174.600 0.328 0.000 1.334 24 S CA -0.783 57.566 58.200 0.249 0.000 1.015 24 S CB 0.848 64.152 63.200 0.174 0.000 0.912 24 S HN 0.744 nan 8.310 nan 0.000 0.541 25 L N 3.016 124.427 121.223 0.314 0.000 2.051 25 L HA 0.004 4.344 4.340 -0.000 0.000 0.214 25 L C 2.469 179.519 176.870 0.301 0.000 1.076 25 L CA 2.509 57.553 54.840 0.339 0.000 0.758 25 L CB -1.615 40.561 42.059 0.196 0.000 0.890 25 L HN 1.031 nan 8.230 nan 0.000 0.433 26 G N -0.893 108.056 108.800 0.248 0.000 2.469 26 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.220 26 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.220 26 G C 1.530 176.566 174.900 0.226 0.000 1.136 26 G CA 0.937 46.202 45.100 0.275 0.000 0.759 26 G HN 0.486 nan 8.290 nan 0.000 0.562 27 N N 0.363 119.155 118.700 0.154 0.000 2.069 27 N HA -0.130 4.609 4.740 -0.000 0.000 0.191 27 N C 2.014 177.409 175.510 -0.191 0.000 1.031 27 N CA 1.437 54.505 53.050 0.030 0.000 0.852 27 N CB -0.373 38.010 38.487 -0.174 0.000 1.018 27 N HN 0.614 nan 8.380 nan 0.000 0.423 28 W N 1.159 122.402 121.300 -0.096 0.000 2.358 28 W HA -0.064 4.596 4.660 -0.000 0.000 0.303 28 W C 2.368 178.766 176.519 -0.201 0.000 1.208 28 W CA 0.181 57.381 57.345 -0.241 0.000 1.274 28 W CB -0.777 28.549 29.460 -0.223 0.000 1.138 28 W HN -0.172 nan 8.180 nan 0.000 0.515 29 V N -0.586 119.389 119.914 0.101 0.000 2.453 29 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 29 V C 2.148 178.114 176.094 -0.213 0.000 1.048 29 V CA 1.636 63.974 62.300 0.064 0.000 1.049 29 V CB -1.157 30.774 31.823 0.179 0.000 0.672 29 V HN 0.423 nan 8.190 nan 0.000 0.457 30 c N 0.494 118.856 118.600 -0.396 0.000 2.429 30 c HA -0.085 4.484 4.570 -0.000 0.000 0.277 30 c C 3.082 176.914 174.090 -0.431 0.000 1.262 30 c CA 0.866 56.684 56.329 -0.853 0.000 1.733 30 c CB -1.160 41.034 42.510 -0.526 0.000 2.010 30 c HN 0.578 nan 8.230 nan 0.000 0.483 31 A N 0.373 123.078 122.820 -0.193 0.000 1.877 31 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 31 A C 2.478 179.926 177.584 -0.227 0.000 1.186 31 A CA 2.229 54.178 52.037 -0.145 0.000 0.620 31 A CB -1.222 17.560 19.000 -0.363 0.000 0.822 31 A HN 0.829 nan 8.150 nan 0.000 0.443 32 A N -0.197 122.470 122.820 -0.254 0.000 1.972 32 A HA -0.129 4.190 4.320 -0.000 0.000 0.219 32 A C 2.041 179.333 177.584 -0.486 0.000 1.169 32 A CA 2.354 54.261 52.037 -0.216 0.000 0.635 32 A CB -0.390 18.588 19.000 -0.036 0.000 0.810 32 A HN 0.488 nan 8.150 nan 0.000 0.446 33 K N -0.376 119.499 120.400 -0.875 0.000 2.009 33 K HA -0.109 4.211 4.320 -0.000 0.000 0.210 33 K C 1.282 177.266 176.600 -1.027 0.000 1.049 33 K CA 1.973 57.358 56.287 -1.502 0.000 0.929 33 K CB -0.671 30.733 32.500 -1.827 0.000 0.714 33 K HN 0.359 nan 8.250 nan 0.000 0.440 34 F N 1.128 120.825 119.950 -0.422 0.000 2.512 34 F HA 0.134 4.661 4.527 -0.000 0.000 0.296 34 F C 2.133 177.848 175.800 -0.141 0.000 1.110 34 F CA 0.596 58.454 58.000 -0.237 0.000 1.446 34 F CB -0.104 38.783 39.000 -0.188 0.000 1.092 34 F HN 0.077 nan 8.300 nan 0.000 0.554 35 E N -0.188 120.012 120.200 -0.001 0.000 2.076 35 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 35 E C 1.874 178.475 176.600 0.001 0.000 0.979 35 E CA 1.648 58.075 56.400 0.045 0.000 0.807 35 E CB -0.265 29.483 29.700 0.079 0.000 0.761 35 E HN 0.405 nan 8.360 nan 0.000 0.454 36 S N -0.917 114.736 115.700 -0.078 0.000 2.817 36 S HA 0.120 4.589 4.470 -0.000 0.000 0.262 36 S C 0.389 174.929 174.600 -0.100 0.000 1.051 36 S CA -0.118 58.051 58.200 -0.051 0.000 1.185 36 S CB 0.283 63.488 63.200 0.008 0.000 1.152 36 S HN 0.017 nan 8.310 nan 0.000 0.653 37 N N 1.131 119.669 118.700 -0.269 0.000 2.735 37 N HA -0.205 4.534 4.740 -0.000 0.000 0.248 37 N C -0.482 174.944 175.510 -0.140 0.000 1.083 37 N CA 0.914 53.774 53.050 -0.317 0.000 0.703 37 N CB -2.262 36.154 38.487 -0.119 0.000 1.005 37 N HN 0.601 nan 8.380 nan 0.000 0.550 38 F N -2.478 117.457 119.950 -0.024 0.000 3.006 38 F HA -0.271 4.256 4.527 -0.001 0.000 0.289 38 F C 0.923 176.809 175.800 0.144 0.000 0.772 38 F CA 1.063 59.096 58.000 0.055 0.000 1.162 38 F CB -2.059 36.989 39.000 0.081 0.000 1.382 38 F HN 0.480 nan 8.300 nan 0.000 0.406 39 N N 0.254 119.083 118.700 0.215 0.000 2.439 39 N HA 0.313 5.053 4.740 -0.000 0.000 0.249 39 N C 1.141 176.750 175.510 0.166 0.000 1.003 39 N CA 0.546 53.697 53.050 0.169 0.000 0.942 39 N CB 0.956 39.499 38.487 0.094 0.000 1.115 39 N HN 0.167 nan 8.380 nan 0.000 0.505 40 S N 2.881 118.701 115.700 0.200 0.000 2.469 40 S HA -0.162 4.308 4.470 -0.000 0.000 0.238 40 S C 1.242 175.920 174.600 0.129 0.000 0.998 40 S CA 0.917 59.231 58.200 0.190 0.000 0.957 40 S CB 0.030 63.366 63.200 0.225 0.000 0.764 40 S HN 0.737 nan 8.310 nan 0.000 0.514 41 Q N 0.580 120.437 119.800 0.095 0.000 2.247 41 Q HA 0.502 4.841 4.340 -0.000 0.000 0.204 41 Q C 0.465 176.506 176.000 0.068 0.000 0.872 41 Q CA -0.010 55.841 55.803 0.081 0.000 0.951 41 Q CB 0.499 29.270 28.738 0.056 0.000 1.099 41 Q HN 0.710 nan 8.270 nan 0.000 0.501 42 A N 1.156 124.015 122.820 0.066 0.000 2.511 42 A HA 0.301 4.621 4.320 -0.000 0.000 0.242 42 A C 0.229 177.817 177.584 0.008 0.000 1.069 42 A CA 0.434 52.492 52.037 0.035 0.000 0.763 42 A CB 0.076 19.099 19.000 0.039 0.000 1.001 42 A HN 0.251 nan 8.150 nan 0.000 0.498 43 T N -0.175 114.350 114.554 -0.050 0.000 2.933 43 T HA 0.594 4.943 4.350 -0.000 0.000 0.305 43 T C -0.984 173.629 174.700 -0.145 0.000 1.092 43 T CA -0.858 61.138 62.100 -0.173 0.000 1.008 43 T CB 1.470 70.201 68.868 -0.228 0.000 1.102 43 T HN 0.785 nan 8.240 nan 0.000 0.469 44 N N 1.013 119.603 118.700 -0.183 0.000 2.430 44 N HA 0.391 5.131 4.740 -0.000 0.000 0.290 44 N C -0.974 174.465 175.510 -0.119 0.000 1.063 44 N CA -0.678 52.308 53.050 -0.107 0.000 0.883 44 N CB 1.563 40.020 38.487 -0.051 0.000 1.465 44 N HN 0.484 nan 8.380 nan 0.000 0.493 45 R N 2.577 123.025 120.500 -0.087 0.000 2.308 45 R HA 0.385 4.724 4.340 -0.000 0.000 0.305 45 R C -0.779 175.500 176.300 -0.036 0.000 1.053 45 R CA -0.266 55.794 56.100 -0.067 0.000 0.957 45 R CB 0.079 30.349 30.300 -0.051 0.000 1.022 45 R HN 0.708 nan 8.270 nan 0.000 0.461 46 N N 0.514 119.198 118.700 -0.026 0.000 2.443 46 N HA 0.105 4.845 4.740 -0.000 0.000 0.293 46 N C 0.717 176.221 175.510 -0.011 0.000 1.159 46 N CA -0.250 52.794 53.050 -0.011 0.000 0.904 46 N CB 1.511 39.998 38.487 0.001 0.000 1.214 46 N HN 0.471 nan 8.380 nan 0.000 0.513 47 T N -3.170 111.380 114.554 -0.006 0.000 3.155 47 T HA -0.122 4.228 4.350 -0.000 0.000 0.264 47 T C 0.335 175.029 174.700 -0.011 0.000 1.160 47 T CA 0.796 62.891 62.100 -0.007 0.000 1.075 47 T CB -0.487 68.380 68.868 -0.003 0.000 0.921 47 T HN 0.585 nan 8.240 nan 0.000 0.533 48 D N -0.606 119.785 120.400 -0.014 0.000 2.424 48 D HA 0.414 5.054 4.640 -0.000 0.000 0.220 48 D C 1.492 177.769 176.300 -0.037 0.000 1.150 48 D CA 0.044 54.029 54.000 -0.025 0.000 0.831 48 D CB -0.282 40.502 40.800 -0.027 0.000 0.981 48 D HN 0.350 nan 8.370 nan 0.000 0.500 49 G N 0.278 109.061 108.800 -0.028 0.000 2.199 49 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 49 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 49 G C 0.577 175.463 174.900 -0.022 0.000 0.982 49 G CA 0.392 45.476 45.100 -0.028 0.000 0.632 49 G HN 0.822 nan 8.290 nan 0.000 0.529 50 S N -0.575 115.110 115.700 -0.025 0.000 2.669 50 S HA 0.803 5.273 4.470 -0.000 0.000 0.270 50 S C -0.077 174.530 174.600 0.011 0.000 1.225 50 S CA 0.692 58.890 58.200 -0.003 0.000 0.991 50 S CB 2.252 65.441 63.200 -0.019 0.000 0.987 50 S HN 0.779 nan 8.310 nan 0.000 0.552 51 T N 1.163 115.747 114.554 0.050 0.000 2.916 51 T HA 0.446 4.795 4.350 -0.000 0.000 0.305 51 T C -1.885 172.770 174.700 -0.076 0.000 1.119 51 T CA -0.746 61.301 62.100 -0.088 0.000 1.008 51 T CB 1.533 70.254 68.868 -0.246 0.000 1.129 51 T HN 0.653 nan 8.240 nan 0.000 0.480 52 D N 1.603 121.900 120.400 -0.173 0.000 2.193 52 D HA 0.449 5.089 4.640 -0.000 0.000 0.244 52 D C -0.918 175.277 176.300 -0.174 0.000 1.064 52 D CA -0.000 53.986 54.000 -0.023 0.000 0.845 52 D CB 1.133 41.949 40.800 0.027 0.000 1.148 52 D HN 0.388 nan 8.370 nan 0.000 0.464 53 Y N 0.233 120.588 120.300 0.092 0.000 2.446 53 Y HA 0.512 5.062 4.550 -0.000 0.000 0.345 53 Y C 1.156 177.108 175.900 0.086 0.000 0.984 53 Y CA -0.423 57.725 58.100 0.080 0.000 1.058 53 Y CB 2.128 40.633 38.460 0.074 0.000 1.220 53 Y HN 0.640 nan 8.280 nan 0.000 0.455 54 G N 0.414 109.349 108.800 0.224 0.000 2.750 54 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.228 54 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.228 54 G C 0.629 175.607 174.900 0.131 0.000 1.367 54 G CA -0.321 44.880 45.100 0.169 0.000 0.871 54 G HN 0.787 nan 8.290 nan 0.000 0.560 55 V N 0.034 120.017 119.914 0.116 0.000 2.469 55 V HA -0.058 4.061 4.120 -0.000 0.000 0.251 55 V C 2.358 178.479 176.094 0.045 0.000 1.064 55 V CA 2.758 65.108 62.300 0.083 0.000 1.066 55 V CB -0.377 31.490 31.823 0.074 0.000 0.667 55 V HN 0.476 nan 8.190 nan 0.000 0.461 56 L N -0.116 121.154 121.223 0.078 0.000 2.818 56 L HA 0.290 4.630 4.340 -0.000 0.000 0.243 56 L C 0.439 177.508 176.870 0.332 0.000 1.185 56 L CA -0.102 54.813 54.840 0.126 0.000 0.988 56 L CB 0.217 42.321 42.059 0.075 0.000 1.292 56 L HN 0.264 nan 8.230 nan 0.000 0.519 57 Q N 1.172 121.108 119.800 0.227 0.000 2.431 57 Q HA -0.189 4.151 4.340 -0.000 0.000 0.344 57 Q C -0.208 175.936 176.000 0.240 0.000 1.384 57 Q CA 1.009 56.940 55.803 0.212 0.000 0.984 57 Q CB -1.556 27.288 28.738 0.177 0.000 1.204 57 Q HN 0.500 nan 8.270 nan 0.000 0.392 58 I N 1.136 121.860 120.570 0.256 0.000 2.441 58 I HA 0.062 4.232 4.170 -0.000 0.000 0.287 58 I C 1.294 177.602 176.117 0.317 0.000 1.049 58 I CA -0.060 61.375 61.300 0.224 0.000 1.381 58 I CB 0.605 38.709 38.000 0.175 0.000 1.409 58 I HN 0.164 nan 8.210 nan 0.000 0.523 59 N N 4.034 122.952 118.700 0.363 0.000 2.497 59 N HA -0.025 4.715 4.740 -0.000 0.000 0.268 59 N C 1.058 176.782 175.510 0.357 0.000 1.171 59 N CA -0.015 53.257 53.050 0.371 0.000 0.948 59 N CB 1.115 39.811 38.487 0.348 0.000 1.069 59 N HN 0.720 nan 8.380 nan 0.000 0.460 60 S N 3.266 119.129 115.700 0.272 0.000 2.515 60 S HA -0.112 4.357 4.470 -0.000 0.000 0.231 60 S C 1.718 176.304 174.600 -0.024 0.000 0.987 60 S CA 0.233 58.533 58.200 0.166 0.000 0.936 60 S CB 0.067 63.410 63.200 0.240 0.000 0.766 60 S HN 0.614 nan 8.310 nan 0.000 0.528 61 R N 0.815 121.240 120.500 -0.124 0.000 2.075 61 R HA 0.045 4.385 4.340 -0.000 0.000 0.232 61 R C 1.133 176.965 176.300 -0.780 0.000 1.126 61 R CA 1.649 57.455 56.100 -0.490 0.000 0.963 61 R CB -0.767 29.165 30.300 -0.613 0.000 0.858 61 R HN 0.660 nan 8.270 nan 0.000 0.435 62 W N -2.754 118.355 121.300 -0.318 0.000 3.063 62 W HA 0.241 4.901 4.660 -0.000 0.000 0.246 62 W C 1.541 177.674 176.519 -0.644 0.000 1.145 62 W CA -0.541 56.399 57.345 -0.674 0.000 1.510 62 W CB -0.418 28.251 29.460 -1.318 0.000 0.904 62 W HN -0.006 nan 8.180 nan 0.000 0.679 63 W N 0.477 121.899 121.300 0.203 0.000 2.539 63 W HA 0.198 4.857 4.660 -0.000 0.000 0.281 63 W C 0.979 177.531 176.519 0.054 0.000 1.220 63 W CA 0.425 57.843 57.345 0.121 0.000 1.332 63 W CB -0.614 28.912 29.460 0.111 0.000 1.095 63 W HN -0.279 nan 8.180 nan 0.000 0.571 64 c N -0.757 117.958 118.600 0.191 0.000 3.171 64 c HA 0.609 5.179 4.570 -0.000 0.000 0.308 64 c C -0.619 173.464 174.090 -0.013 0.000 1.334 64 c CA -1.401 54.968 56.329 0.066 0.000 1.473 64 c CB 1.063 43.582 42.510 0.014 0.000 1.866 64 c HN 0.152 nan 8.230 nan 0.000 0.465 65 N N 1.184 119.855 118.700 -0.048 0.000 2.437 65 N HA 0.396 5.136 4.740 -0.000 0.000 0.259 65 N C 0.031 175.484 175.510 -0.095 0.000 0.983 65 N CA -0.096 52.917 53.050 -0.060 0.000 0.937 65 N CB 0.955 39.416 38.487 -0.043 0.000 1.122 65 N HN 0.870 nan 8.380 nan 0.000 0.499 66 D N 2.083 122.439 120.400 -0.074 0.000 2.431 66 D HA 0.179 4.819 4.640 -0.000 0.000 0.213 66 D C 1.010 177.302 176.300 -0.014 0.000 1.130 66 D CA 0.062 54.026 54.000 -0.061 0.000 0.834 66 D CB -0.464 40.336 40.800 -0.002 0.000 0.985 66 D HN 0.635 nan 8.370 nan 0.000 0.504 67 G N 1.561 110.347 108.800 -0.023 0.000 2.187 67 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.261 67 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.261 67 G C 0.633 175.528 174.900 -0.010 0.000 1.000 67 G CA 0.922 46.012 45.100 -0.018 0.000 0.718 67 G HN 0.583 nan 8.290 nan 0.000 0.519 68 K N -1.331 119.067 120.400 -0.003 0.000 2.585 68 K HA 0.234 4.554 4.320 -0.000 0.000 0.210 68 K C 0.042 176.634 176.600 -0.012 0.000 1.294 68 K CA -0.041 56.246 56.287 -0.001 0.000 1.025 68 K CB 0.696 33.209 32.500 0.021 0.000 1.076 68 K HN 0.159 nan 8.250 nan 0.000 0.613 69 T N 4.232 118.770 114.554 -0.026 0.000 2.744 69 T HA 0.290 4.640 4.350 -0.000 0.000 0.291 69 T C -2.663 171.981 174.700 -0.093 0.000 0.957 69 T CA -1.633 60.434 62.100 -0.055 0.000 1.002 69 T CB 1.134 69.967 68.868 -0.058 0.000 0.919 69 T HN -0.069 nan 8.240 nan 0.000 0.468 70 P HA 0.194 nan 4.420 nan 0.000 0.261 70 P C 0.976 178.173 177.300 -0.171 0.000 1.183 70 P CA 0.503 63.536 63.100 -0.112 0.000 0.761 70 P CB 0.084 31.725 31.700 -0.098 0.000 0.785 71 G N 2.216 110.924 108.800 -0.152 0.000 2.249 71 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.273 71 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.273 71 G C 0.459 175.211 174.900 -0.247 0.000 1.036 71 G CA 0.133 45.120 45.100 -0.187 0.000 0.824 71 G HN 0.686 nan 8.290 nan 0.000 0.504 72 S N -1.114 114.469 115.700 -0.195 0.000 2.544 72 S HA 0.307 4.777 4.470 -0.000 0.000 0.290 72 S C 1.551 176.055 174.600 -0.161 0.000 1.276 72 S CA 0.057 58.138 58.200 -0.199 0.000 1.075 72 S CB 0.595 63.720 63.200 -0.125 0.000 0.849 72 S HN 0.493 nan 8.310 nan 0.000 0.494 73 R N 3.033 123.425 120.500 -0.181 0.000 2.312 73 R HA 0.216 4.556 4.340 -0.000 0.000 0.205 73 R C 0.437 176.713 176.300 -0.039 0.000 0.904 73 R CA 0.060 56.112 56.100 -0.080 0.000 1.052 73 R CB -0.394 29.908 30.300 0.004 0.000 1.014 73 R HN 0.773 nan 8.270 nan 0.000 0.503 74 N N 0.927 119.603 118.700 -0.041 0.000 2.700 74 N HA -0.213 4.527 4.740 -0.000 0.000 0.265 74 N C 0.040 175.581 175.510 0.051 0.000 0.975 74 N CA 0.374 53.431 53.050 0.012 0.000 0.800 74 N CB -0.887 37.601 38.487 0.001 0.000 0.908 74 N HN 0.355 nan 8.380 nan 0.000 0.551 75 L N -1.411 119.851 121.223 0.066 0.000 2.265 75 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 75 L C 1.943 178.944 176.870 0.218 0.000 1.117 75 L CA 0.981 55.895 54.840 0.122 0.000 0.782 75 L CB -0.191 41.897 42.059 0.049 0.000 0.914 75 L HN 0.473 nan 8.230 nan 0.000 0.441 76 c N -0.694 118.055 118.600 0.247 0.000 2.799 76 c HA 0.161 4.731 4.570 -0.000 0.000 0.267 76 c C 1.282 175.435 174.090 0.105 0.000 1.257 76 c CA -0.442 56.001 56.329 0.190 0.000 1.702 76 c CB -1.491 41.138 42.510 0.198 0.000 1.934 76 c HN 0.759 nan 8.230 nan 0.000 0.594 77 N N 1.151 119.902 118.700 0.085 0.000 2.708 77 N HA -0.195 4.544 4.740 -0.000 0.000 0.255 77 N C -0.589 174.939 175.510 0.031 0.000 1.046 77 N CA 1.072 54.150 53.050 0.047 0.000 0.715 77 N CB -1.395 37.116 38.487 0.040 0.000 0.895 77 N HN 0.749 nan 8.380 nan 0.000 0.545 78 I N -4.027 116.559 120.570 0.026 0.000 3.102 78 I HA 0.742 4.912 4.170 -0.000 0.000 0.310 78 I C -2.701 173.402 176.117 -0.023 0.000 1.246 78 I CA -2.402 58.900 61.300 0.003 0.000 0.979 78 I CB 2.480 40.483 38.000 0.006 0.000 1.267 78 I HN -0.219 nan 8.210 nan 0.000 0.451 79 P HA 0.233 nan 4.420 nan 0.000 0.284 79 P C 0.289 177.506 177.300 -0.139 0.000 1.253 79 P CA -0.365 62.687 63.100 -0.080 0.000 0.800 79 P CB 1.316 32.980 31.700 -0.061 0.000 0.961 80 c N 1.287 119.729 118.600 -0.263 0.000 2.422 80 c HA -0.108 4.462 4.570 -0.000 0.000 0.286 80 c C 2.770 176.612 174.090 -0.413 0.000 1.412 80 c CA 1.704 57.729 56.329 -0.507 0.000 1.786 80 c CB -1.887 39.909 42.510 -1.191 0.000 1.835 80 c HN 0.694 nan 8.230 nan 0.000 0.533 81 S N 1.554 117.114 115.700 -0.232 0.000 2.423 81 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 81 S C 1.899 176.475 174.600 -0.039 0.000 1.014 81 S CA 1.160 59.306 58.200 -0.090 0.000 0.965 81 S CB -0.407 62.767 63.200 -0.044 0.000 0.785 81 S HN 0.612 nan 8.310 nan 0.000 0.495 82 A N 1.474 124.263 122.820 -0.052 0.000 2.125 82 A HA 0.244 4.563 4.320 -0.000 0.000 0.219 82 A C 2.107 179.690 177.584 -0.001 0.000 1.156 82 A CA 0.925 52.950 52.037 -0.020 0.000 0.671 82 A CB -0.683 18.303 19.000 -0.023 0.000 0.794 82 A HN 0.590 nan 8.150 nan 0.000 0.459 83 L N -0.939 120.284 121.223 0.000 0.000 2.418 83 L HA 0.131 4.470 4.340 -0.000 0.000 0.218 83 L C 0.197 177.125 176.870 0.097 0.000 1.125 83 L CA 0.155 55.026 54.840 0.053 0.000 0.835 83 L CB -0.112 41.999 42.059 0.086 0.000 0.953 83 L HN 0.251 nan 8.230 nan 0.000 0.454 84 L N 0.202 121.480 121.223 0.092 0.000 2.407 84 L HA 0.322 4.662 4.340 -0.000 0.000 0.261 84 L C 0.028 176.942 176.870 0.072 0.000 1.108 84 L CA -0.030 54.875 54.840 0.109 0.000 0.995 84 L CB 0.306 42.442 42.059 0.128 0.000 1.349 84 L HN 0.031 nan 8.230 nan 0.000 0.423 85 S N -0.344 115.401 115.700 0.076 0.000 2.588 85 S HA 0.345 4.815 4.470 -0.000 0.000 0.269 85 S C 0.625 175.273 174.600 0.081 0.000 1.157 85 S CA -0.300 57.934 58.200 0.057 0.000 0.824 85 S CB 1.730 64.955 63.200 0.042 0.000 1.126 85 S HN 0.363 nan 8.310 nan 0.000 0.464 86 S N 0.842 116.570 115.700 0.046 0.000 2.527 86 S HA 0.118 4.588 4.470 -0.000 0.000 0.222 86 S C 0.221 174.912 174.600 0.151 0.000 0.985 86 S CA 0.197 58.421 58.200 0.040 0.000 0.921 86 S CB -0.383 62.782 63.200 -0.058 0.000 0.772 86 S HN 0.729 nan 8.310 nan 0.000 0.529 87 D N 1.965 122.423 120.400 0.097 0.000 2.313 87 D HA 0.237 4.877 4.640 -0.000 0.000 0.239 87 D C 0.887 177.204 176.300 0.028 0.000 1.142 87 D CA -0.713 53.332 54.000 0.074 0.000 0.847 87 D CB 0.569 41.395 40.800 0.043 0.000 1.082 87 D HN 0.327 nan 8.370 nan 0.000 0.480 88 I N 0.744 121.289 120.570 -0.041 0.000 3.564 88 I HA 0.020 4.189 4.170 -0.000 0.000 0.294 88 I C 1.424 177.340 176.117 -0.334 0.000 1.289 88 I CA -0.160 61.029 61.300 -0.184 0.000 1.325 88 I CB -0.290 37.522 38.000 -0.314 0.000 1.039 88 I HN 0.116 nan 8.210 nan 0.000 0.474 89 T N 1.984 116.339 114.554 -0.332 0.000 2.620 89 T HA -0.295 4.055 4.350 -0.000 0.000 0.267 89 T C 2.122 176.716 174.700 -0.177 0.000 1.044 89 T CA 2.345 64.267 62.100 -0.298 0.000 1.161 89 T CB -0.409 68.435 68.868 -0.041 0.000 0.862 89 T HN 0.647 nan 8.240 nan 0.000 0.438 90 A N 0.779 123.537 122.820 -0.104 0.000 1.930 90 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 90 A C 2.587 180.123 177.584 -0.080 0.000 1.175 90 A CA 1.997 53.995 52.037 -0.066 0.000 0.627 90 A CB -1.152 17.830 19.000 -0.031 0.000 0.815 90 A HN 0.476 nan 8.150 nan 0.000 0.443 91 T N -0.410 114.084 114.554 -0.100 0.000 2.708 91 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 91 T C 1.896 176.496 174.700 -0.167 0.000 1.037 91 T CA 1.682 63.725 62.100 -0.095 0.000 1.146 91 T CB -0.351 68.461 68.868 -0.094 0.000 0.865 91 T HN 0.144 nan 8.240 nan 0.000 0.435 92 V N 1.913 121.669 119.914 -0.264 0.000 2.358 92 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 92 V C 2.140 178.053 176.094 -0.302 0.000 1.047 92 V CA 1.766 63.857 62.300 -0.348 0.000 1.035 92 V CB -0.736 30.837 31.823 -0.417 0.000 0.658 92 V HN 0.520 nan 8.190 nan 0.000 0.452 93 N N -1.008 117.568 118.700 -0.208 0.000 2.166 93 N HA -0.204 4.536 4.740 -0.000 0.000 0.186 93 N C 1.889 177.322 175.510 -0.129 0.000 1.019 93 N CA 1.562 54.517 53.050 -0.158 0.000 0.856 93 N CB -0.325 38.112 38.487 -0.083 0.000 0.993 93 N HN 0.499 nan 8.380 nan 0.000 0.426 94 c N 0.667 119.210 118.600 -0.095 0.000 2.446 94 c HA 0.116 4.686 4.570 -0.000 0.000 0.277 94 c C 2.828 176.844 174.090 -0.123 0.000 1.275 94 c CA 0.862 57.155 56.329 -0.061 0.000 1.727 94 c CB -1.207 41.299 42.510 -0.007 0.000 2.010 94 c HN 0.490 nan 8.230 nan 0.000 0.486 95 A N 0.253 123.010 122.820 -0.105 0.000 1.940 95 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 95 A C 2.188 179.746 177.584 -0.044 0.000 1.176 95 A CA 1.968 54.012 52.037 0.011 0.000 0.631 95 A CB -0.601 18.341 19.000 -0.097 0.000 0.814 95 A HN 0.766 nan 8.150 nan 0.000 0.446 96 K N -0.361 119.885 120.400 -0.256 0.000 2.097 96 K HA -0.117 4.202 4.320 -0.000 0.000 0.206 96 K C 2.103 178.695 176.600 -0.013 0.000 1.049 96 K CA 1.452 57.542 56.287 -0.327 0.000 0.933 96 K CB -0.117 31.998 32.500 -0.642 0.000 0.717 96 K HN 0.406 nan 8.250 nan 0.000 0.442 97 K N 0.735 121.110 120.400 -0.041 0.000 2.025 97 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 97 K C 2.139 178.704 176.600 -0.059 0.000 1.049 97 K CA 1.186 57.489 56.287 0.027 0.000 0.933 97 K CB -0.164 32.384 32.500 0.080 0.000 0.714 97 K HN 0.122 nan 8.250 nan 0.000 0.438 98 I N 0.643 120.995 120.570 -0.364 0.000 2.127 98 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 98 I C 2.412 178.410 176.117 -0.198 0.000 1.075 98 I CA 1.114 62.021 61.300 -0.655 0.000 1.334 98 I CB -0.378 37.036 38.000 -0.976 0.000 1.040 98 I HN -0.026 nan 8.210 nan 0.000 0.405 99 V N 0.087 120.054 119.914 0.089 0.000 2.720 99 V HA -0.221 3.899 4.120 -0.000 0.000 0.256 99 V C 2.228 178.443 176.094 0.202 0.000 1.082 99 V CA 2.063 64.501 62.300 0.231 0.000 1.101 99 V CB -0.072 32.057 31.823 0.509 0.000 0.693 99 V HN 0.370 nan 8.190 nan 0.000 0.479 100 S N -0.781 115.037 115.700 0.196 0.000 2.558 100 S HA -0.061 4.409 4.470 -0.000 0.000 0.217 100 S C 1.380 176.048 174.600 0.113 0.000 0.975 100 S CA 0.690 58.994 58.200 0.173 0.000 0.912 100 S CB -0.170 63.147 63.200 0.194 0.000 0.776 100 S HN 0.700 nan 8.310 nan 0.000 0.526 101 D N 0.937 121.394 120.400 0.094 0.000 2.371 101 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 101 D C 1.364 177.691 176.300 0.045 0.000 0.986 101 D CA 0.962 55.019 54.000 0.094 0.000 0.899 101 D CB -0.124 40.786 40.800 0.184 0.000 0.902 101 D HN 0.451 nan 8.370 nan 0.000 0.530 102 G N 0.038 108.862 108.800 0.040 0.000 2.205 102 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.180 102 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.180 102 G C 0.805 175.718 174.900 0.020 0.000 1.004 102 G CA 0.120 45.234 45.100 0.024 0.000 0.670 102 G HN 0.293 nan 8.290 nan 0.000 0.496 103 N N 0.200 118.909 118.700 0.015 0.000 2.160 103 N HA 0.439 5.179 4.740 -0.000 0.000 0.226 103 N C 1.533 177.053 175.510 0.017 0.000 1.256 103 N CA 1.650 54.707 53.050 0.011 0.000 0.890 103 N CB 0.529 39.004 38.487 -0.020 0.000 1.116 103 N HN 1.415 nan 8.380 nan 0.000 0.517 104 G N 1.519 110.346 108.800 0.046 0.000 2.614 104 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.303 104 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.303 104 G C 0.869 175.655 174.900 -0.191 0.000 1.270 104 G CA 0.553 45.692 45.100 0.065 0.000 0.988 104 G HN 0.275 nan 8.290 nan 0.000 0.551 105 M N 1.425 120.651 119.600 -0.623 0.000 2.619 105 M HA 0.043 4.523 4.480 -0.000 0.000 0.251 105 M C 1.901 177.958 176.300 -0.405 0.000 1.106 105 M CA 0.450 55.175 55.300 -0.957 0.000 1.086 105 M CB -0.289 30.846 32.600 -2.441 0.000 1.465 105 M HN 0.449 nan 8.290 nan 0.000 0.506 106 N N 0.969 119.609 118.700 -0.101 0.000 2.573 106 N HA -0.039 4.701 4.740 -0.000 0.000 0.187 106 N C 1.459 177.004 175.510 0.059 0.000 1.107 106 N CA 0.748 53.900 53.050 0.171 0.000 0.918 106 N CB 0.031 38.621 38.487 0.171 0.000 0.966 106 N HN 0.332 nan 8.380 nan 0.000 0.448 107 A N -0.343 122.414 122.820 -0.105 0.000 2.119 107 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 107 A C 0.559 177.912 177.584 -0.385 0.000 1.153 107 A CA 0.285 52.130 52.037 -0.319 0.000 0.692 107 A CB -0.079 18.533 19.000 -0.648 0.000 0.799 107 A HN 0.247 nan 8.150 nan 0.000 0.458 108 W N 0.307 121.588 121.300 -0.031 0.000 2.283 108 W HA 0.379 5.039 4.660 -0.000 0.000 0.317 108 W C 0.596 177.181 176.519 0.110 0.000 1.042 108 W CA -0.899 56.459 57.345 0.023 0.000 1.348 108 W CB 1.169 30.613 29.460 -0.028 0.000 1.216 108 W HN -0.028 nan 8.180 nan 0.000 0.404 109 V N 3.797 123.841 119.914 0.217 0.000 2.332 109 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 109 V C 2.312 178.499 176.094 0.155 0.000 1.055 109 V CA 2.742 65.136 62.300 0.156 0.000 1.038 109 V CB -1.026 30.853 31.823 0.094 0.000 0.651 109 V HN 0.685 nan 8.190 nan 0.000 0.450 110 A N -1.165 121.764 122.820 0.182 0.000 1.972 110 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 110 A C 1.942 179.598 177.584 0.120 0.000 1.169 110 A CA 1.917 54.031 52.037 0.128 0.000 0.635 110 A CB -0.852 18.249 19.000 0.168 0.000 0.810 110 A HN 0.759 nan 8.150 nan 0.000 0.446 111 W N 0.887 122.211 121.300 0.040 0.000 2.379 111 W HA -0.158 4.502 4.660 -0.000 0.000 0.307 111 W C 2.352 178.856 176.519 -0.025 0.000 1.200 111 W CA 1.913 59.245 57.345 -0.022 0.000 1.297 111 W CB -0.123 29.303 29.460 -0.057 0.000 1.140 111 W HN 0.243 nan 8.180 nan 0.000 0.507 112 R N -0.081 120.512 120.500 0.155 0.000 2.096 112 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 112 R C 1.735 177.908 176.300 -0.212 0.000 1.127 112 R CA 1.622 57.679 56.100 -0.072 0.000 0.968 112 R CB -0.850 29.516 30.300 0.111 0.000 0.861 112 R HN 0.251 nan 8.270 nan 0.000 0.440 113 N N 0.083 118.697 118.700 -0.143 0.000 2.333 113 N HA -0.038 4.702 4.740 -0.000 0.000 0.178 113 N C 1.401 176.748 175.510 -0.271 0.000 1.018 113 N CA 0.912 53.857 53.050 -0.175 0.000 0.882 113 N CB 0.147 38.559 38.487 -0.124 0.000 0.984 113 N HN 0.125 nan 8.380 nan 0.000 0.434 114 R N -1.041 119.247 120.500 -0.353 0.000 2.446 114 R HA 0.337 4.677 4.340 -0.000 0.000 0.254 114 R C 0.952 177.038 176.300 -0.356 0.000 0.918 114 R CA 0.075 55.883 56.100 -0.487 0.000 1.069 114 R CB -0.057 29.609 30.300 -1.057 0.000 1.194 114 R HN 0.228 nan 8.270 nan 0.000 0.534 115 c N 0.221 118.555 118.600 -0.443 0.000 2.553 115 c HA 0.243 4.813 4.570 -0.000 0.000 0.447 115 c C 1.154 174.864 174.090 -0.633 0.000 1.351 115 c CA -0.542 55.511 56.329 -0.459 0.000 2.354 115 c CB 0.448 42.607 42.510 -0.585 0.000 2.905 115 c HN 0.240 nan 8.230 nan 0.000 0.554 116 K N 1.379 121.113 120.400 -1.110 0.000 2.511 116 K HA 0.268 4.588 4.320 -0.000 0.000 0.280 116 K C 1.174 177.551 176.600 -0.373 0.000 1.008 116 K CA 1.387 57.108 56.287 -0.943 0.000 1.050 116 K CB -0.157 31.746 32.500 -0.995 0.000 0.889 116 K HN 0.695 nan 8.250 nan 0.000 0.484 117 G N 2.447 111.134 108.800 -0.188 0.000 2.205 117 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.261 117 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.261 117 G C 0.245 175.114 174.900 -0.053 0.000 0.980 117 G CA 0.742 45.789 45.100 -0.089 0.000 0.632 117 G HN 0.886 nan 8.290 nan 0.000 0.533 118 T N -2.311 112.214 114.554 -0.049 0.000 2.910 118 T HA 0.557 4.907 4.350 -0.000 0.000 0.279 118 T C -0.139 174.591 174.700 0.050 0.000 0.989 118 T CA 0.254 62.357 62.100 0.005 0.000 0.968 118 T CB 1.924 70.811 68.868 0.032 0.000 1.135 118 T HN 0.013 nan 8.240 nan 0.000 0.562 119 D N 1.227 121.660 120.400 0.055 0.000 2.551 119 D HA 0.129 4.769 4.640 -0.000 0.000 0.223 119 D C 1.684 178.057 176.300 0.122 0.000 1.144 119 D CA -0.458 53.581 54.000 0.064 0.000 1.025 119 D CB -0.284 40.530 40.800 0.023 0.000 1.085 119 D HN 0.514 nan 8.370 nan 0.000 0.506 120 V N 1.574 121.601 119.914 0.190 0.000 2.688 120 V HA -0.254 3.865 4.120 -0.000 0.000 0.256 120 V C 2.058 178.336 176.094 0.306 0.000 1.084 120 V CA 1.662 64.163 62.300 0.335 0.000 1.103 120 V CB -0.907 31.101 31.823 0.309 0.000 0.688 120 V HN 0.431 nan 8.190 nan 0.000 0.480 121 Q N 1.038 120.943 119.800 0.176 0.000 2.226 121 Q HA -0.115 4.224 4.340 -0.000 0.000 0.204 121 Q C 2.218 178.271 176.000 0.089 0.000 0.975 121 Q CA 1.870 57.753 55.803 0.134 0.000 0.866 121 Q CB -0.517 28.272 28.738 0.086 0.000 0.915 121 Q HN 0.752 nan 8.270 nan 0.000 0.440 122 A N -0.191 122.636 122.820 0.011 0.000 2.032 122 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 122 A C 1.375 178.833 177.584 -0.210 0.000 1.165 122 A CA 1.313 53.264 52.037 -0.143 0.000 0.645 122 A CB -1.106 17.733 19.000 -0.267 0.000 0.807 122 A HN 0.707 nan 8.150 nan 0.000 0.453 123 W N -0.001 121.346 121.300 0.078 0.000 2.611 123 W HA 0.065 4.725 4.660 -0.000 0.000 0.251 123 W C 1.621 178.183 176.519 0.072 0.000 1.265 123 W CA 0.880 58.279 57.345 0.090 0.000 1.295 123 W CB -0.127 29.402 29.460 0.115 0.000 1.129 123 W HN 0.526 nan 8.180 nan 0.000 0.630 124 I N -2.042 118.651 120.570 0.205 0.000 4.081 124 I HA 0.330 4.500 4.170 -0.000 0.000 0.333 124 I C 1.014 177.170 176.117 0.065 0.000 1.413 124 I CA -0.653 60.728 61.300 0.135 0.000 1.110 124 I CB -0.378 37.700 38.000 0.132 0.000 1.082 124 I HN -0.310 nan 8.210 nan 0.000 0.402 125 R N 2.265 122.782 120.500 0.029 0.000 2.538 125 R HA 0.243 4.583 4.340 -0.000 0.000 0.282 125 R C 1.302 177.602 176.300 0.000 0.000 1.009 125 R CA 1.580 57.678 56.100 -0.003 0.000 1.063 125 R CB 0.243 30.515 30.300 -0.047 0.000 0.945 125 R HN 0.595 nan 8.270 nan 0.000 0.414 126 G N 2.377 111.178 108.800 0.002 0.000 2.205 126 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.261 126 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.261 126 G C 0.908 175.813 174.900 0.009 0.000 0.980 126 G CA 0.281 45.382 45.100 0.002 0.000 0.632 126 G HN 0.697 nan 8.290 nan 0.000 0.533 127 c N 0.660 119.270 118.600 0.017 0.000 2.475 127 c HA 0.239 4.808 4.570 -0.000 0.000 0.279 127 c C 1.739 175.838 174.090 0.015 0.000 1.322 127 c CA 0.598 56.938 56.329 0.018 0.000 1.734 127 c CB -0.743 41.783 42.510 0.027 0.000 2.005 127 c HN 0.696 nan 8.230 nan 0.000 0.495 128 R N 0.440 120.950 120.500 0.017 0.000 3.158 128 R HA -0.189 4.151 4.340 -0.000 0.000 0.244 128 R C -0.521 175.788 176.300 0.014 0.000 0.900 128 R CA 0.249 56.358 56.100 0.015 0.000 0.618 128 R CB -2.106 28.200 30.300 0.010 0.000 1.061 128 R HN 0.579 nan 8.270 nan 0.000 0.471 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.849 54.840 0.014 0.000 0.813 129 L CB 0.000 42.069 42.059 0.017 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502