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 1sfb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS 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 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 1 K CB 0.000 32.411 32.500 -0.149 0.000 1.064 2 V N 3.033 122.895 119.914 -0.087 0.000 2.340 2 V HA 0.445 4.555 4.120 -0.017 0.000 0.277 2 V C -0.912 175.162 176.094 -0.033 0.000 1.017 2 V CA -0.644 61.664 62.300 0.012 0.000 0.820 2 V CB 0.238 32.058 31.823 -0.005 0.000 1.028 2 V HN 0.512 nan 8.190 nan 0.000 0.436 3 F N 2.206 122.181 119.950 0.041 0.000 2.384 3 F HA 0.700 5.227 4.527 0.001 0.000 0.338 3 F C 1.286 176.995 175.800 -0.152 0.000 1.103 3 F CA 0.234 58.229 58.000 -0.009 0.000 1.157 3 F CB 1.252 40.286 39.000 0.056 0.000 1.167 3 F HN 0.527 nan 8.300 nan 0.000 0.529 4 G N 1.849 110.630 108.800 -0.032 0.000 2.547 4 G HA2 0.255 4.205 3.960 -0.017 0.000 0.291 4 G HA3 0.255 4.205 3.960 -0.017 0.000 0.291 4 G C 0.748 175.365 174.900 -0.471 0.000 1.211 4 G CA -0.620 44.332 45.100 -0.246 0.000 0.950 4 G HN 0.724 nan 8.290 nan 0.000 0.504 5 R N -1.116 119.039 120.500 -0.575 0.000 2.088 5 R HA -0.115 4.215 4.340 -0.017 0.000 0.232 5 R C 2.480 178.694 176.300 -0.144 0.000 1.136 5 R CA 2.216 57.986 56.100 -0.551 0.000 0.926 5 R CB -0.812 29.337 30.300 -0.251 0.000 0.837 5 R HN 0.511 nan 8.270 nan 0.000 0.429 6 c N 1.119 119.681 118.600 -0.063 0.000 2.446 6 c HA 0.015 4.575 4.570 -0.017 0.000 0.277 6 c C 2.216 176.337 174.090 0.051 0.000 1.275 6 c CA 0.385 56.723 56.329 0.014 0.000 1.727 6 c CB -0.668 41.849 42.510 0.012 0.000 2.010 6 c HN 0.546 nan 8.230 nan 0.000 0.486 7 E N 0.230 120.469 120.200 0.064 0.000 2.516 7 E HA 0.001 4.341 4.350 -0.017 0.000 0.199 7 E C 1.509 178.318 176.600 0.349 0.000 1.069 7 E CA 0.382 56.882 56.400 0.166 0.000 0.876 7 E CB -0.192 29.584 29.700 0.127 0.000 0.843 7 E HN 0.671 nan 8.360 nan 0.000 0.530 8 L N -1.060 120.286 121.223 0.206 0.000 2.766 8 L HA 0.285 4.615 4.340 -0.017 0.000 0.242 8 L C 1.481 178.305 176.870 -0.076 0.000 1.136 8 L CA 0.187 54.984 54.840 -0.073 0.000 0.933 8 L CB 0.262 42.305 42.059 -0.026 0.000 1.241 8 L HN -0.044 nan 8.230 nan 0.000 0.522 9 A N -0.643 122.204 122.820 0.045 0.000 1.984 9 A HA 0.334 4.644 4.320 -0.017 0.000 0.203 9 A C 2.152 179.760 177.584 0.039 0.000 1.292 9 A CA 0.677 52.748 52.037 0.056 0.000 0.782 9 A CB -0.356 18.713 19.000 0.116 0.000 0.924 9 A HN 0.325 nan 8.150 nan 0.000 0.475 10 A N 0.260 123.110 122.820 0.049 0.000 2.131 10 A HA 0.200 4.510 4.320 -0.017 0.000 0.220 10 A C 2.182 179.787 177.584 0.035 0.000 1.158 10 A CA 1.696 53.758 52.037 0.043 0.000 0.665 10 A CB -0.720 18.307 19.000 0.044 0.000 0.795 10 A HN 1.041 nan 8.150 nan 0.000 0.460 11 A N -0.620 122.223 122.820 0.039 0.000 2.067 11 A HA -0.062 4.248 4.320 -0.017 0.000 0.219 11 A C 2.108 179.764 177.584 0.120 0.000 1.158 11 A CA 1.490 53.578 52.037 0.085 0.000 0.661 11 A CB -0.495 18.559 19.000 0.091 0.000 0.801 11 A HN 0.562 nan 8.150 nan 0.000 0.452 12 M N -0.925 118.690 119.600 0.025 0.000 2.117 12 M HA -0.149 4.321 4.480 -0.017 0.000 0.262 12 M C 2.215 178.501 176.300 -0.023 0.000 1.065 12 M CA 1.937 57.222 55.300 -0.025 0.000 1.114 12 M CB -0.291 32.255 32.600 -0.091 0.000 1.361 12 M HN 0.401 nan 8.290 nan 0.000 0.408 13 K N 0.280 120.673 120.400 -0.011 0.000 2.360 13 K HA -0.162 4.148 4.320 -0.017 0.000 0.201 13 K C 2.009 178.572 176.600 -0.062 0.000 1.046 13 K CA 0.971 57.243 56.287 -0.024 0.000 0.945 13 K CB 0.037 32.536 32.500 -0.001 0.000 0.750 13 K HN 0.197 nan 8.250 nan 0.000 0.464 14 R N -0.724 119.732 120.500 -0.075 0.000 2.161 14 R HA -0.052 4.278 4.340 -0.017 0.000 0.213 14 R C 0.651 176.727 176.300 -0.373 0.000 1.055 14 R CA 1.157 57.138 56.100 -0.198 0.000 0.996 14 R CB 0.093 30.270 30.300 -0.206 0.000 0.901 14 R HN 0.315 nan 8.270 nan 0.000 0.456 15 H N -1.561 117.430 119.070 -0.131 0.000 2.520 15 H HA 0.289 4.834 4.556 -0.018 0.000 0.284 15 H C 0.579 175.759 175.328 -0.246 0.000 1.037 15 H CA 0.574 56.518 56.048 -0.173 0.000 1.168 15 H CB 1.381 31.036 29.762 -0.179 0.000 1.497 15 H HN 0.487 nan 8.280 nan 0.000 0.547 16 G N 0.714 109.414 108.800 -0.167 0.000 2.136 16 G HA2 -0.284 3.666 3.960 -0.017 0.000 0.242 16 G HA3 -0.284 3.666 3.960 -0.017 0.000 0.242 16 G C 0.894 175.604 174.900 -0.316 0.000 0.989 16 G CA 0.410 45.349 45.100 -0.269 0.000 0.682 16 G HN 0.445 nan 8.290 nan 0.000 0.522 17 L N 0.022 121.120 121.223 -0.208 0.000 2.418 17 L HA 0.165 4.495 4.340 -0.017 0.000 0.218 17 L C 1.291 178.155 176.870 -0.009 0.000 1.125 17 L CA 0.319 55.030 54.840 -0.214 0.000 0.835 17 L CB 0.009 41.828 42.059 -0.400 0.000 0.953 17 L HN 0.270 nan 8.230 nan 0.000 0.454 18 D N 1.251 121.666 120.400 0.026 0.000 2.371 18 D HA -0.064 4.566 4.640 -0.017 0.000 0.256 18 D C 0.322 176.715 176.300 0.156 0.000 1.193 18 D CA 0.278 54.337 54.000 0.099 0.000 0.881 18 D CB 0.233 41.069 40.800 0.059 0.000 1.143 18 D HN 0.034 nan 8.370 nan 0.000 0.473 19 N N 2.709 121.530 118.700 0.202 0.000 2.725 19 N HA -0.304 4.426 4.740 -0.017 0.000 0.251 19 N C -1.231 174.421 175.510 0.237 0.000 1.031 19 N CA 0.497 53.659 53.050 0.187 0.000 0.720 19 N CB -1.435 37.124 38.487 0.120 0.000 0.930 19 N HN 0.484 nan 8.380 nan 0.000 0.543 20 Y N 0.832 121.225 120.300 0.155 0.000 2.377 20 Y HA 0.407 4.947 4.550 -0.016 0.000 0.339 20 Y C 1.201 177.208 175.900 0.179 0.000 1.011 20 Y CA -0.947 57.214 58.100 0.102 0.000 1.093 20 Y CB 0.916 39.376 38.460 -0.001 0.000 1.201 20 Y HN 0.229 nan 8.280 nan 0.000 0.455 21 R N 4.112 124.153 120.500 -0.764 0.000 3.333 21 R HA -0.220 4.110 4.340 -0.017 0.000 0.256 21 R C 0.857 176.989 176.300 -0.281 0.000 1.010 21 R CA 1.121 56.862 56.100 -0.599 0.000 0.680 21 R CB -1.568 28.335 30.300 -0.661 0.000 1.102 21 R HN 1.590 nan 8.270 nan 0.000 0.440 22 G N -1.411 107.257 108.800 -0.219 0.000 2.212 22 G HA2 -0.373 3.578 3.960 -0.017 0.000 0.266 22 G HA3 -0.373 3.578 3.960 -0.017 0.000 0.266 22 G C -0.345 174.415 174.900 -0.233 0.000 0.978 22 G CA 0.709 45.661 45.100 -0.246 0.000 0.632 22 G HN 0.428 nan 8.290 nan 0.000 0.537 23 Y N 1.526 121.827 120.300 0.002 0.000 2.353 23 Y HA 0.692 5.232 4.550 -0.016 0.000 0.340 23 Y C 0.864 176.844 175.900 0.133 0.000 0.972 23 Y CA -0.616 57.453 58.100 -0.052 0.000 1.157 23 Y CB 1.661 40.027 38.460 -0.157 0.000 1.157 23 Y HN 0.123 nan 8.280 nan 0.000 0.495 24 S N 3.039 118.842 115.700 0.172 0.000 2.585 24 S HA 0.062 4.522 4.470 -0.017 0.000 0.273 24 S C 1.501 176.285 174.600 0.308 0.000 1.339 24 S CA -0.478 57.836 58.200 0.190 0.000 1.028 24 S CB 0.435 63.696 63.200 0.100 0.000 0.906 24 S HN 0.889 nan 8.310 nan 0.000 0.528 25 L N 4.221 125.640 121.223 0.326 0.000 2.051 25 L HA -0.086 4.244 4.340 -0.017 0.000 0.214 25 L C 2.201 179.297 176.870 0.377 0.000 1.076 25 L CA 2.247 57.323 54.840 0.393 0.000 0.758 25 L CB -0.961 41.211 42.059 0.189 0.000 0.890 25 L HN 0.872 nan 8.230 nan 0.000 0.433 26 G N -0.917 108.001 108.800 0.197 0.000 2.422 26 G HA2 -0.258 3.692 3.960 -0.017 0.000 0.218 26 G HA3 -0.258 3.692 3.960 -0.017 0.000 0.218 26 G C 1.293 176.228 174.900 0.058 0.000 1.140 26 G CA 0.645 45.828 45.100 0.138 0.000 0.775 26 G HN 0.449 nan 8.290 nan 0.000 0.545 27 N N 0.243 118.887 118.700 -0.093 0.000 2.272 27 N HA -0.132 4.598 4.740 -0.017 0.000 0.185 27 N C 1.825 177.075 175.510 -0.432 0.000 1.014 27 N CA 1.110 53.996 53.050 -0.273 0.000 0.870 27 N CB -0.228 37.941 38.487 -0.530 0.000 0.975 27 N HN 0.626 nan 8.380 nan 0.000 0.433 28 W N 0.793 121.949 121.300 -0.240 0.000 2.443 28 W HA 0.010 4.660 4.660 -0.016 0.000 0.296 28 W C 2.344 178.718 176.519 -0.243 0.000 1.202 28 W CA -0.122 57.011 57.345 -0.352 0.000 1.312 28 W CB -0.671 28.603 29.460 -0.311 0.000 1.120 28 W HN -0.215 nan 8.180 nan 0.000 0.536 29 V N 0.115 120.092 119.914 0.105 0.000 2.295 29 V HA -0.378 3.732 4.120 -0.017 0.000 0.246 29 V C 2.238 178.300 176.094 -0.053 0.000 1.049 29 V CA 1.803 64.135 62.300 0.054 0.000 1.024 29 V CB -1.462 30.440 31.823 0.132 0.000 0.648 29 V HN 0.465 nan 8.190 nan 0.000 0.447 30 c N 0.796 119.329 118.600 -0.111 0.000 2.396 30 c HA -0.230 4.330 4.570 -0.017 0.000 0.277 30 c C 3.046 176.840 174.090 -0.493 0.000 1.231 30 c CA 1.094 57.099 56.329 -0.540 0.000 1.775 30 c CB -1.341 40.716 42.510 -0.755 0.000 2.036 30 c HN 0.594 nan 8.230 nan 0.000 0.484 31 A N 0.095 122.820 122.820 -0.158 0.000 2.019 31 A HA 0.151 4.461 4.320 -0.017 0.000 0.219 31 A C 2.484 179.993 177.584 -0.125 0.000 1.164 31 A CA 2.005 54.045 52.037 0.005 0.000 0.644 31 A CB -1.025 18.006 19.000 0.052 0.000 0.805 31 A HN 0.953 nan 8.150 nan 0.000 0.449 32 A N -0.323 122.354 122.820 -0.238 0.000 1.978 32 A HA -0.175 4.135 4.320 -0.017 0.000 0.220 32 A C 2.013 179.248 177.584 -0.583 0.000 1.170 32 A CA 1.912 53.759 52.037 -0.316 0.000 0.636 32 A CB -0.335 18.504 19.000 -0.269 0.000 0.810 32 A HN 0.504 nan 8.150 nan 0.000 0.448 33 K N -1.947 117.966 120.400 -0.812 0.000 2.417 33 K HA 0.182 4.492 4.320 -0.017 0.000 0.196 33 K C -0.209 175.949 176.600 -0.736 0.000 1.023 33 K CA 0.013 55.725 56.287 -0.958 0.000 1.122 33 K CB -0.002 31.972 32.500 -0.876 0.000 0.850 33 K HN 0.385 nan 8.250 nan 0.000 0.521 34 F N -0.224 119.575 119.950 -0.253 0.000 2.706 34 F HA 0.271 4.789 4.527 -0.014 0.000 0.313 34 F C 1.425 177.177 175.800 -0.081 0.000 1.096 34 F CA -0.317 57.595 58.000 -0.147 0.000 1.219 34 F CB 0.824 39.723 39.000 -0.169 0.000 1.051 34 F HN -0.014 nan 8.300 nan 0.000 0.568 35 E N -1.199 119.017 120.200 0.026 0.000 2.306 35 E HA 0.228 4.568 4.350 -0.017 0.000 0.201 35 E C 1.180 177.789 176.600 0.015 0.000 0.874 35 E CA 0.581 57.012 56.400 0.052 0.000 0.972 35 E CB 0.457 30.206 29.700 0.081 0.000 0.957 35 E HN 0.043 nan 8.360 nan 0.000 0.492 36 S N 0.468 116.141 115.700 -0.045 0.000 2.820 36 S HA 0.053 4.513 4.470 -0.017 0.000 0.265 36 S C -0.053 174.528 174.600 -0.033 0.000 1.043 36 S CA -0.144 58.045 58.200 -0.018 0.000 1.245 36 S CB 0.306 63.510 63.200 0.007 0.000 1.187 36 S HN 0.194 nan 8.310 nan 0.000 0.673 37 N N 1.520 120.132 118.700 -0.146 0.000 2.708 37 N HA -0.233 4.497 4.740 -0.017 0.000 0.255 37 N C -0.574 174.948 175.510 0.019 0.000 1.046 37 N CA 0.582 53.530 53.050 -0.170 0.000 0.715 37 N CB -2.235 36.261 38.487 0.015 0.000 0.895 37 N HN 0.324 nan 8.380 nan 0.000 0.545 38 F N -2.792 117.171 119.950 0.023 0.000 3.093 38 F HA -0.312 4.206 4.527 -0.015 0.000 0.287 38 F C 0.257 176.122 175.800 0.107 0.000 0.882 38 F CA 1.102 59.131 58.000 0.048 0.000 1.063 38 F CB -1.992 37.064 39.000 0.093 0.000 1.097 38 F HN 0.501 nan 8.300 nan 0.000 0.604 39 N N -0.974 117.832 118.700 0.176 0.000 2.410 39 N HA 0.418 5.148 4.740 -0.017 0.000 0.287 39 N C 0.710 176.285 175.510 0.108 0.000 1.044 39 N CA 0.020 53.171 53.050 0.168 0.000 0.881 39 N CB 1.374 39.940 38.487 0.131 0.000 1.405 39 N HN 0.182 nan 8.380 nan 0.000 0.490 40 T N -0.919 113.709 114.554 0.124 0.000 3.129 40 T HA 0.014 4.354 4.350 -0.017 0.000 0.251 40 T C 0.808 175.554 174.700 0.076 0.000 1.117 40 T CA 0.674 62.824 62.100 0.083 0.000 1.034 40 T CB 0.016 68.933 68.868 0.083 0.000 0.968 40 T HN 0.455 nan 8.240 nan 0.000 0.526 41 Q N 0.405 120.251 119.800 0.078 0.000 2.319 41 Q HA 0.450 4.780 4.340 -0.017 0.000 0.202 41 Q C 0.561 176.583 176.000 0.037 0.000 0.896 41 Q CA -0.297 55.540 55.803 0.057 0.000 0.942 41 Q CB 0.553 29.326 28.738 0.058 0.000 1.083 41 Q HN 0.663 nan 8.270 nan 0.000 0.510 42 A N 1.578 124.421 122.820 0.038 0.000 2.309 42 A HA 0.469 4.779 4.320 -0.017 0.000 0.290 42 A C -0.048 177.535 177.584 -0.002 0.000 1.206 42 A CA -0.044 52.006 52.037 0.021 0.000 0.850 42 A CB 0.164 19.183 19.000 0.030 0.000 1.118 42 A HN 0.163 nan 8.150 nan 0.000 0.523 43 T N 0.545 115.081 114.554 -0.029 0.000 2.932 43 T HA 0.672 5.012 4.350 -0.017 0.000 0.318 43 T C -0.849 173.796 174.700 -0.091 0.000 1.265 43 T CA -0.916 61.135 62.100 -0.082 0.000 1.036 43 T CB 1.232 70.013 68.868 -0.146 0.000 1.209 43 T HN 0.656 nan 8.240 nan 0.000 0.484 44 N N -0.411 118.224 118.700 -0.109 0.000 2.708 44 N HA 0.565 5.296 4.740 -0.017 0.000 0.257 44 N C -0.923 174.528 175.510 -0.098 0.000 1.373 44 N CA -1.121 51.877 53.050 -0.087 0.000 0.843 44 N CB 2.631 41.094 38.487 -0.040 0.000 1.503 44 N HN 0.706 nan 8.380 nan 0.000 0.504 45 R N 0.637 121.098 120.500 -0.065 0.000 2.527 45 R HA 0.408 4.738 4.340 -0.017 0.000 0.243 45 R C -0.798 175.497 176.300 -0.010 0.000 1.206 45 R CA -0.362 55.716 56.100 -0.037 0.000 1.134 45 R CB 0.666 30.952 30.300 -0.023 0.000 1.347 45 R HN 0.654 nan 8.270 nan 0.000 0.580 46 N N -1.745 116.960 118.700 0.009 0.000 2.902 46 N HA 0.099 4.829 4.740 -0.017 0.000 0.268 46 N C -0.507 175.012 175.510 0.015 0.000 1.450 46 N CA -0.456 52.601 53.050 0.013 0.000 0.819 46 N CB 2.148 40.648 38.487 0.021 0.000 1.540 46 N HN 0.455 nan 8.380 nan 0.000 0.545 47 T N 0.218 114.781 114.554 0.014 0.000 3.227 47 T HA -0.045 4.295 4.350 -0.017 0.000 0.257 47 T C 0.484 175.194 174.700 0.017 0.000 1.162 47 T CA 0.894 63.001 62.100 0.013 0.000 1.051 47 T CB -0.432 68.442 68.868 0.010 0.000 0.953 47 T HN 0.542 nan 8.240 nan 0.000 0.535 48 D N -0.669 119.745 120.400 0.023 0.000 2.392 48 D HA 0.207 4.837 4.640 -0.017 0.000 0.206 48 D C 1.623 177.940 176.300 0.028 0.000 1.046 48 D CA 0.821 54.839 54.000 0.030 0.000 0.865 48 D CB -0.428 40.399 40.800 0.045 0.000 0.969 48 D HN 0.317 nan 8.370 nan 0.000 0.509 49 G N 0.497 109.312 108.800 0.026 0.000 2.217 49 G HA2 -0.285 3.665 3.960 -0.017 0.000 0.246 49 G HA3 -0.285 3.665 3.960 -0.017 0.000 0.246 49 G C 0.439 175.361 174.900 0.036 0.000 0.990 49 G CA 0.490 45.604 45.100 0.024 0.000 0.627 49 G HN 0.914 nan 8.290 nan 0.000 0.522 50 S N 0.585 116.316 115.700 0.051 0.000 2.576 50 S HA 0.622 5.082 4.470 -0.017 0.000 0.276 50 S C 0.385 175.033 174.600 0.081 0.000 1.339 50 S CA 0.850 59.098 58.200 0.081 0.000 1.039 50 S CB 1.533 64.796 63.200 0.106 0.000 0.902 50 S HN 0.660 nan 8.310 nan 0.000 0.516 51 T N 2.839 117.467 114.554 0.123 0.000 2.918 51 T HA 0.444 4.784 4.350 -0.017 0.000 0.283 51 T C -0.545 174.177 174.700 0.037 0.000 1.001 51 T CA -0.654 61.459 62.100 0.022 0.000 1.041 51 T CB 0.751 69.586 68.868 -0.056 0.000 1.028 51 T HN 0.686 nan 8.240 nan 0.000 0.511 52 D N -0.109 120.189 120.400 -0.170 0.000 2.326 52 D HA 0.461 5.091 4.640 -0.017 0.000 0.248 52 D C -1.082 175.021 176.300 -0.329 0.000 1.001 52 D CA -0.200 53.767 54.000 -0.054 0.000 0.961 52 D CB 1.108 41.888 40.800 -0.034 0.000 1.183 52 D HN 0.466 nan 8.370 nan 0.000 0.502 53 Y N -0.423 119.903 120.300 0.042 0.000 2.332 53 Y HA 0.479 5.019 4.550 -0.018 0.000 0.325 53 Y C 0.804 176.724 175.900 0.033 0.000 1.054 53 Y CA -0.455 57.668 58.100 0.038 0.000 1.119 53 Y CB 1.905 40.391 38.460 0.043 0.000 1.168 53 Y HN 0.665 nan 8.280 nan 0.000 0.439 54 G N 1.869 110.737 108.800 0.113 0.000 2.760 54 G HA2 -0.287 3.663 3.960 -0.017 0.000 0.246 54 G HA3 -0.287 3.663 3.960 -0.017 0.000 0.246 54 G C 0.631 175.564 174.900 0.055 0.000 1.359 54 G CA -0.151 44.998 45.100 0.081 0.000 0.861 54 G HN 0.904 nan 8.290 nan 0.000 0.541 55 I N 0.294 120.890 120.570 0.043 0.000 2.454 55 I HA -0.079 4.081 4.170 -0.017 0.000 0.254 55 I C 2.528 178.665 176.117 0.034 0.000 1.156 55 I CA 1.641 62.957 61.300 0.026 0.000 1.433 55 I CB -0.234 37.767 38.000 0.001 0.000 1.082 55 I HN 0.484 nan 8.210 nan 0.000 0.432 56 L N 0.268 121.522 121.223 0.050 0.000 2.141 56 L HA -0.154 4.176 4.340 -0.017 0.000 0.209 56 L C 0.923 177.859 176.870 0.110 0.000 1.094 56 L CA 0.466 55.361 54.840 0.091 0.000 0.763 56 L CB -0.501 41.603 42.059 0.074 0.000 0.908 56 L HN 0.336 nan 8.230 nan 0.000 0.437 57 Q N 0.142 119.993 119.800 0.084 0.000 2.463 57 Q HA -0.180 4.150 4.340 -0.017 0.000 0.299 57 Q C -0.381 175.668 176.000 0.082 0.000 1.353 57 Q CA 0.900 56.745 55.803 0.070 0.000 0.828 57 Q CB -2.110 26.663 28.738 0.060 0.000 1.157 57 Q HN 0.495 nan 8.270 nan 0.000 0.436 58 I N 2.069 122.720 120.570 0.134 0.000 2.395 58 I HA 0.068 4.228 4.170 -0.017 0.000 0.289 58 I C 0.979 177.269 176.117 0.289 0.000 1.023 58 I CA -0.605 60.791 61.300 0.161 0.000 1.350 58 I CB 0.793 38.877 38.000 0.139 0.000 1.409 58 I HN 0.126 nan 8.210 nan 0.000 0.507 59 N N 4.298 123.150 118.700 0.253 0.000 2.488 59 N HA 0.020 4.750 4.740 -0.017 0.000 0.274 59 N C 0.565 176.252 175.510 0.295 0.000 1.111 59 N CA -0.627 52.589 53.050 0.277 0.000 0.974 59 N CB 1.187 39.788 38.487 0.191 0.000 1.089 59 N HN 0.622 nan 8.380 nan 0.000 0.465 60 S N 1.468 117.364 115.700 0.327 0.000 2.547 60 S HA -0.127 4.333 4.470 -0.017 0.000 0.235 60 S C 1.533 176.183 174.600 0.084 0.000 0.980 60 S CA 0.221 58.525 58.200 0.174 0.000 0.941 60 S CB -0.196 63.164 63.200 0.268 0.000 0.763 60 S HN 0.719 nan 8.310 nan 0.000 0.532 61 R N -0.214 120.344 120.500 0.097 0.000 2.062 61 R HA 0.040 4.370 4.340 -0.017 0.000 0.226 61 R C 1.461 177.683 176.300 -0.129 0.000 1.125 61 R CA 1.317 57.412 56.100 -0.008 0.000 0.966 61 R CB -0.138 30.185 30.300 0.039 0.000 0.861 61 R HN 0.541 nan 8.270 nan 0.000 0.433 62 W N -1.576 119.618 121.300 -0.176 0.000 2.735 62 W HA 0.167 4.817 4.660 -0.017 0.000 0.264 62 W C 1.418 177.600 176.519 -0.562 0.000 1.233 62 W CA -0.254 56.831 57.345 -0.433 0.000 1.408 62 W CB -0.099 28.990 29.460 -0.619 0.000 1.038 62 W HN 0.091 nan 8.180 nan 0.000 0.603 63 W N -0.884 120.518 121.300 0.170 0.000 2.728 63 W HA 0.142 4.792 4.660 -0.016 0.000 0.270 63 W C 1.211 177.732 176.519 0.002 0.000 1.150 63 W CA 0.648 58.041 57.345 0.079 0.000 1.518 63 W CB -0.488 29.002 29.460 0.050 0.000 1.069 63 W HN -0.319 nan 8.180 nan 0.000 0.590 64 c N -0.948 117.736 118.600 0.139 0.000 3.157 64 c HA 0.632 5.192 4.570 -0.017 0.000 0.368 64 c C -0.370 173.679 174.090 -0.068 0.000 1.623 64 c CA -1.091 55.246 56.329 0.014 0.000 1.530 64 c CB 0.823 43.295 42.510 -0.063 0.000 2.152 64 c HN 0.171 nan 8.230 nan 0.000 0.456 65 N N 1.093 119.735 118.700 -0.097 0.000 2.558 65 N HA 0.333 5.063 4.740 -0.017 0.000 0.242 65 N C -0.033 175.408 175.510 -0.115 0.000 0.979 65 N CA -0.132 52.866 53.050 -0.087 0.000 0.931 65 N CB 0.657 39.114 38.487 -0.051 0.000 1.122 65 N HN 0.819 nan 8.380 nan 0.000 0.508 66 D N 2.046 122.384 120.400 -0.104 0.000 2.417 66 D HA 0.181 4.811 4.640 -0.017 0.000 0.207 66 D C 1.228 177.533 176.300 0.008 0.000 1.075 66 D CA 0.588 54.561 54.000 -0.046 0.000 0.851 66 D CB -0.209 40.613 40.800 0.037 0.000 0.976 66 D HN 0.598 nan 8.370 nan 0.000 0.505 67 G N 1.959 110.754 108.800 -0.009 0.000 2.234 67 G HA2 -0.426 3.524 3.960 -0.017 0.000 0.260 67 G HA3 -0.426 3.524 3.960 -0.017 0.000 0.260 67 G C 1.241 176.143 174.900 0.003 0.000 0.987 67 G CA 0.460 45.556 45.100 -0.006 0.000 0.625 67 G HN 0.593 nan 8.290 nan 0.000 0.532 68 R N 0.339 120.854 120.500 0.024 0.000 2.313 68 R HA 0.253 4.583 4.340 -0.017 0.000 0.199 68 R C -0.078 176.230 176.300 0.013 0.000 0.958 68 R CA 1.040 57.154 56.100 0.024 0.000 1.047 68 R CB -0.222 30.102 30.300 0.041 0.000 0.955 68 R HN 0.287 nan 8.270 nan 0.000 0.481 69 T N 3.258 117.814 114.554 0.003 0.000 2.853 69 T HA 0.351 4.691 4.350 -0.017 0.000 0.317 69 T C -2.464 172.207 174.700 -0.049 0.000 1.059 69 T CA -1.552 60.536 62.100 -0.019 0.000 0.954 69 T CB 1.698 70.557 68.868 -0.015 0.000 0.994 69 T HN 0.023 nan 8.240 nan 0.000 0.479 70 P HA 0.390 nan 4.420 nan 0.000 0.278 70 P C 1.095 178.329 177.300 -0.109 0.000 1.238 70 P CA 0.334 63.392 63.100 -0.070 0.000 0.794 70 P CB 0.764 32.431 31.700 -0.055 0.000 0.955 71 G N 1.254 109.978 108.800 -0.125 0.000 2.175 71 G HA2 -0.266 3.684 3.960 -0.017 0.000 0.265 71 G HA3 -0.266 3.684 3.960 -0.017 0.000 0.265 71 G C 0.459 175.205 174.900 -0.257 0.000 0.979 71 G CA 0.437 45.429 45.100 -0.181 0.000 0.663 71 G HN 0.742 nan 8.290 nan 0.000 0.533 72 S N -0.224 115.354 115.700 -0.203 0.000 2.455 72 S HA 0.431 4.891 4.470 -0.017 0.000 0.278 72 S C 1.883 176.345 174.600 -0.230 0.000 1.216 72 S CA 0.266 58.330 58.200 -0.228 0.000 1.055 72 S CB 0.545 63.667 63.200 -0.129 0.000 0.939 72 S HN 0.460 nan 8.310 nan 0.000 0.494 73 R N 3.611 123.909 120.500 -0.336 0.000 2.073 73 R HA -0.076 4.254 4.340 -0.017 0.000 0.234 73 R C 0.686 176.904 176.300 -0.138 0.000 1.134 73 R CA 1.016 56.955 56.100 -0.268 0.000 0.952 73 R CB -0.435 29.646 30.300 -0.365 0.000 0.850 73 R HN 0.853 nan 8.270 nan 0.000 0.433 74 N N 0.262 118.902 118.700 -0.099 0.000 2.714 74 N HA -0.183 4.547 4.740 -0.017 0.000 0.253 74 N C 0.157 175.715 175.510 0.080 0.000 1.024 74 N CA 0.251 53.312 53.050 0.018 0.000 0.726 74 N CB -1.110 37.372 38.487 -0.007 0.000 0.908 74 N HN 0.270 nan 8.380 nan 0.000 0.542 75 L N -0.914 120.392 121.223 0.139 0.000 2.201 75 L HA -0.184 4.146 4.340 -0.017 0.000 0.212 75 L C 2.278 179.298 176.870 0.251 0.000 1.105 75 L CA 1.313 56.275 54.840 0.203 0.000 0.775 75 L CB -0.370 41.858 42.059 0.281 0.000 0.913 75 L HN 0.553 nan 8.230 nan 0.000 0.440 76 c N -0.239 118.557 118.600 0.326 0.000 2.432 76 c HA -0.107 4.453 4.570 -0.017 0.000 0.277 76 c C 1.262 175.414 174.090 0.104 0.000 1.249 76 c CA 0.038 56.484 56.329 0.195 0.000 1.725 76 c CB -1.053 41.559 42.510 0.170 0.000 2.028 76 c HN 0.683 nan 8.230 nan 0.000 0.477 77 N N 0.222 118.974 118.700 0.088 0.000 2.756 77 N HA -0.149 4.581 4.740 -0.017 0.000 0.248 77 N C -0.795 174.729 175.510 0.024 0.000 1.062 77 N CA 0.928 54.005 53.050 0.044 0.000 0.696 77 N CB -1.313 37.198 38.487 0.041 0.000 0.946 77 N HN 0.576 nan 8.380 nan 0.000 0.548 78 I N 0.113 120.691 120.570 0.014 0.000 2.841 78 I HA 0.303 4.463 4.170 -0.017 0.000 0.298 78 I C -2.131 173.972 176.117 -0.024 0.000 1.304 78 I CA -1.720 59.579 61.300 -0.003 0.000 1.019 78 I CB 2.748 40.748 38.000 -0.001 0.000 1.282 78 I HN -0.196 nan 8.210 nan 0.000 0.432 79 P HA 0.064 nan 4.420 nan 0.000 0.267 79 P C 0.609 177.869 177.300 -0.067 0.000 1.205 79 P CA -0.082 62.990 63.100 -0.047 0.000 0.765 79 P CB 0.768 32.455 31.700 -0.022 0.000 0.828 80 c N 1.977 120.486 118.600 -0.151 0.000 2.411 80 c HA -0.109 4.451 4.570 -0.017 0.000 0.279 80 c C 2.853 176.925 174.090 -0.030 0.000 1.288 80 c CA 1.277 57.469 56.329 -0.229 0.000 1.764 80 c CB -1.746 40.296 42.510 -0.780 0.000 1.974 80 c HN 0.630 nan 8.230 nan 0.000 0.498 81 S N 0.466 116.175 115.700 0.015 0.000 2.507 81 S HA -0.006 4.454 4.470 -0.017 0.000 0.235 81 S C 1.899 176.528 174.600 0.047 0.000 0.988 81 S CA 0.831 59.074 58.200 0.070 0.000 0.944 81 S CB -0.229 63.008 63.200 0.061 0.000 0.762 81 S HN 0.731 nan 8.310 nan 0.000 0.526 82 A N 0.278 123.110 122.820 0.020 0.000 2.209 82 A HA 0.175 4.485 4.320 -0.017 0.000 0.212 82 A C 1.782 179.376 177.584 0.017 0.000 1.158 82 A CA 0.674 52.720 52.037 0.014 0.000 0.742 82 A CB -0.225 18.775 19.000 -0.001 0.000 0.790 82 A HN 0.498 nan 8.150 nan 0.000 0.472 83 L N -1.625 119.618 121.223 0.034 0.000 2.349 83 L HA 0.126 4.456 4.340 -0.017 0.000 0.200 83 L C 2.085 178.985 176.870 0.050 0.000 1.064 83 L CA 0.272 55.131 54.840 0.032 0.000 0.821 83 L CB -0.333 41.754 42.059 0.047 0.000 1.027 83 L HN 0.287 nan 8.230 nan 0.000 0.476 84 L N -0.336 120.934 121.223 0.079 0.000 2.261 84 L HA -0.133 4.197 4.340 -0.017 0.000 0.216 84 L C 1.456 178.370 176.870 0.073 0.000 1.114 84 L CA 0.270 55.160 54.840 0.083 0.000 0.777 84 L CB -0.430 41.689 42.059 0.100 0.000 0.910 84 L HN 0.122 nan 8.230 nan 0.000 0.440 85 S N -0.464 115.274 115.700 0.063 0.000 2.549 85 S HA 0.019 4.479 4.470 -0.017 0.000 0.283 85 S C 1.511 176.160 174.600 0.081 0.000 1.320 85 S CA 0.103 58.341 58.200 0.063 0.000 1.058 85 S CB 1.107 64.336 63.200 0.050 0.000 0.882 85 S HN 0.389 nan 8.310 nan 0.000 0.498 86 S N 3.107 118.866 115.700 0.098 0.000 2.420 86 S HA -0.160 4.300 4.470 -0.017 0.000 0.237 86 S C 0.543 175.247 174.600 0.173 0.000 1.023 86 S CA 1.040 59.335 58.200 0.159 0.000 0.991 86 S CB -0.410 62.859 63.200 0.114 0.000 0.792 86 S HN 0.804 nan 8.310 nan 0.000 0.488 87 D N 0.837 121.302 120.400 0.109 0.000 2.348 87 D HA 0.276 4.906 4.640 -0.017 0.000 0.253 87 D C -0.002 176.342 176.300 0.073 0.000 1.161 87 D CA -0.266 53.795 54.000 0.101 0.000 0.876 87 D CB 0.491 41.334 40.800 0.071 0.000 1.160 87 D HN 0.352 nan 8.370 nan 0.000 0.459 88 I N 3.266 123.877 120.570 0.069 0.000 3.816 88 I HA -0.017 4.143 4.170 -0.017 0.000 0.334 88 I C 1.656 177.762 176.117 -0.019 0.000 1.551 88 I CA -0.048 61.241 61.300 -0.019 0.000 1.153 88 I CB 0.295 38.231 38.000 -0.106 0.000 1.197 88 I HN 0.328 nan 8.210 nan 0.000 0.439 89 T N 0.985 115.595 114.554 0.093 0.000 2.684 89 T HA -0.203 4.137 4.350 -0.017 0.000 0.267 89 T C 1.942 176.720 174.700 0.131 0.000 1.036 89 T CA 1.909 64.128 62.100 0.198 0.000 1.148 89 T CB 0.034 68.964 68.868 0.103 0.000 0.863 89 T HN 0.535 nan 8.240 nan 0.000 0.436 90 A N 0.471 123.305 122.820 0.024 0.000 2.140 90 A HA 0.297 4.607 4.320 -0.017 0.000 0.209 90 A C 2.407 179.951 177.584 -0.066 0.000 1.181 90 A CA 0.512 52.545 52.037 -0.006 0.000 0.824 90 A CB -0.283 18.716 19.000 -0.001 0.000 0.879 90 A HN 0.348 nan 8.150 nan 0.000 0.480 91 S N 0.137 115.777 115.700 -0.100 0.000 2.440 91 S HA -0.149 4.311 4.470 -0.017 0.000 0.240 91 S C 1.623 176.130 174.600 -0.155 0.000 1.014 91 S CA 1.621 59.753 58.200 -0.112 0.000 0.980 91 S CB -0.278 62.855 63.200 -0.112 0.000 0.775 91 S HN 0.379 nan 8.310 nan 0.000 0.499 92 V N 1.797 121.576 119.914 -0.226 0.000 3.129 92 V HA -0.066 4.044 4.120 -0.017 0.000 0.259 92 V C 1.709 177.704 176.094 -0.165 0.000 1.116 92 V CA 0.928 63.088 62.300 -0.234 0.000 1.127 92 V CB -0.939 30.686 31.823 -0.330 0.000 0.742 92 V HN 0.473 nan 8.190 nan 0.000 0.474 93 N N -0.286 118.344 118.700 -0.116 0.000 2.069 93 N HA -0.244 4.486 4.740 -0.017 0.000 0.191 93 N C 1.943 177.394 175.510 -0.097 0.000 1.031 93 N CA 1.903 54.899 53.050 -0.089 0.000 0.852 93 N CB -0.347 38.107 38.487 -0.055 0.000 1.018 93 N HN 0.486 nan 8.380 nan 0.000 0.423 94 c N 0.611 119.146 118.600 -0.109 0.000 2.446 94 c HA 0.146 4.706 4.570 -0.017 0.000 0.277 94 c C 2.749 176.716 174.090 -0.206 0.000 1.275 94 c CA 0.755 56.986 56.329 -0.163 0.000 1.727 94 c CB -1.247 41.168 42.510 -0.159 0.000 2.010 94 c HN 0.490 nan 8.230 nan 0.000 0.486 95 A N -0.165 122.565 122.820 -0.149 0.000 2.125 95 A HA -0.145 4.165 4.320 -0.017 0.000 0.219 95 A C 2.114 179.639 177.584 -0.098 0.000 1.156 95 A CA 1.559 53.550 52.037 -0.077 0.000 0.671 95 A CB -0.444 18.515 19.000 -0.068 0.000 0.794 95 A HN 0.776 nan 8.150 nan 0.000 0.459 96 K N -0.188 120.133 120.400 -0.130 0.000 2.044 96 K HA -0.038 4.272 4.320 -0.017 0.000 0.204 96 K C 1.889 178.493 176.600 0.007 0.000 1.049 96 K CA 1.448 57.678 56.287 -0.096 0.000 0.945 96 K CB -0.099 32.355 32.500 -0.076 0.000 0.724 96 K HN 0.390 nan 8.250 nan 0.000 0.440 97 K N 0.682 121.073 120.400 -0.015 0.000 2.217 97 K HA 0.004 4.314 4.320 -0.017 0.000 0.202 97 K C 1.826 178.441 176.600 0.026 0.000 1.051 97 K CA 0.785 57.080 56.287 0.015 0.000 0.952 97 K CB -0.019 32.472 32.500 -0.015 0.000 0.736 97 K HN 0.079 nan 8.250 nan 0.000 0.453 98 I N 0.850 121.402 120.570 -0.030 0.000 2.657 98 I HA -0.238 3.922 4.170 -0.017 0.000 0.261 98 I C 1.662 177.926 176.117 0.244 0.000 1.212 98 I CA 0.893 62.189 61.300 -0.007 0.000 1.453 98 I CB -0.059 37.896 38.000 -0.076 0.000 1.092 98 I HN -0.065 nan 8.210 nan 0.000 0.452 99 V N -1.165 118.918 119.914 0.282 0.000 3.471 99 V HA -0.054 4.056 4.120 -0.017 0.000 0.258 99 V C 2.147 178.361 176.094 0.201 0.000 1.192 99 V CA 1.240 63.733 62.300 0.321 0.000 1.116 99 V CB 0.528 32.597 31.823 0.411 0.000 0.792 99 V HN 0.392 nan 8.190 nan 0.000 0.459 100 S N 0.007 115.792 115.700 0.142 0.000 2.527 100 S HA -0.119 4.341 4.470 -0.017 0.000 0.222 100 S C 1.614 176.273 174.600 0.099 0.000 0.985 100 S CA 0.783 59.039 58.200 0.093 0.000 0.921 100 S CB -0.273 62.971 63.200 0.074 0.000 0.772 100 S HN 0.607 nan 8.310 nan 0.000 0.529 101 D N 0.739 121.219 120.400 0.133 0.000 2.378 101 D HA 0.124 4.754 4.640 -0.017 0.000 0.227 101 D C 1.300 177.661 176.300 0.102 0.000 1.012 101 D CA 0.928 55.010 54.000 0.137 0.000 0.905 101 D CB -0.390 40.533 40.800 0.205 0.000 0.895 101 D HN 0.560 nan 8.370 nan 0.000 0.532 102 G N 0.426 109.283 108.800 0.095 0.000 2.175 102 G HA2 -0.279 3.672 3.960 -0.017 0.000 0.244 102 G HA3 -0.279 3.672 3.960 -0.017 0.000 0.244 102 G C 1.157 176.108 174.900 0.085 0.000 0.982 102 G CA 0.250 45.395 45.100 0.075 0.000 0.641 102 G HN 0.350 nan 8.290 nan 0.000 0.527 103 N N 0.663 119.433 118.700 0.117 0.000 2.294 103 N HA 0.351 5.081 4.740 -0.017 0.000 0.186 103 N C 1.686 177.318 175.510 0.203 0.000 1.107 103 N CA 1.832 54.960 53.050 0.130 0.000 0.884 103 N CB 0.547 39.093 38.487 0.098 0.000 1.030 103 N HN 1.487 nan 8.380 nan 0.000 0.482 104 G N 1.809 110.762 108.800 0.255 0.000 2.539 104 G HA2 -0.342 3.608 3.960 -0.017 0.000 0.256 104 G HA3 -0.342 3.608 3.960 -0.017 0.000 0.256 104 G C 0.793 175.931 174.900 0.398 0.000 1.233 104 G CA 0.300 45.619 45.100 0.365 0.000 0.936 104 G HN 0.206 nan 8.290 nan 0.000 0.571 105 M N 1.234 120.943 119.600 0.182 0.000 2.629 105 M HA -0.033 4.437 4.480 -0.017 0.000 0.257 105 M C 2.012 178.607 176.300 0.491 0.000 1.071 105 M CA 0.964 56.335 55.300 0.117 0.000 1.077 105 M CB -0.405 31.559 32.600 -1.060 0.000 1.423 105 M HN 0.456 nan 8.290 nan 0.000 0.508 106 N N 0.787 119.707 118.700 0.368 0.000 2.513 106 N HA -0.084 4.646 4.740 -0.017 0.000 0.187 106 N C 1.560 177.161 175.510 0.153 0.000 1.056 106 N CA 1.161 54.363 53.050 0.253 0.000 0.907 106 N CB -0.055 38.526 38.487 0.157 0.000 0.954 106 N HN 0.419 nan 8.380 nan 0.000 0.445 107 A N -0.023 122.887 122.820 0.149 0.000 1.897 107 A HA -0.064 4.246 4.320 -0.017 0.000 0.215 107 A C 0.780 178.186 177.584 -0.296 0.000 1.181 107 A CA 0.408 52.306 52.037 -0.232 0.000 0.620 107 A CB -0.224 18.337 19.000 -0.732 0.000 0.821 107 A HN 0.263 nan 8.150 nan 0.000 0.443 108 W N 0.636 121.980 121.300 0.074 0.000 2.342 108 W HA 0.380 5.029 4.660 -0.018 0.000 0.310 108 W C 0.551 177.157 176.519 0.144 0.000 1.128 108 W CA -0.579 56.823 57.345 0.095 0.000 1.322 108 W CB 1.214 30.718 29.460 0.072 0.000 1.251 108 W HN 0.050 nan 8.180 nan 0.000 0.439 109 V N 3.530 123.567 119.914 0.204 0.000 2.407 109 V HA -0.244 3.866 4.120 -0.017 0.000 0.245 109 V C 2.198 178.351 176.094 0.099 0.000 1.041 109 V CA 2.198 64.572 62.300 0.124 0.000 1.040 109 V CB -1.030 30.819 31.823 0.044 0.000 0.671 109 V HN 0.691 nan 8.190 nan 0.000 0.455 110 A N -0.336 122.553 122.820 0.115 0.000 1.877 110 A HA -0.276 4.035 4.320 -0.017 0.000 0.216 110 A C 1.971 179.540 177.584 -0.026 0.000 1.186 110 A CA 1.857 53.902 52.037 0.013 0.000 0.620 110 A CB -1.055 17.969 19.000 0.041 0.000 0.822 110 A HN 0.735 nan 8.150 nan 0.000 0.443 111 W N 0.996 122.272 121.300 -0.040 0.000 2.341 111 W HA -0.204 4.445 4.660 -0.017 0.000 0.283 111 W C 2.148 178.603 176.519 -0.106 0.000 1.215 111 W CA 1.791 59.076 57.345 -0.100 0.000 1.211 111 W CB -0.113 29.281 29.460 -0.110 0.000 1.131 111 W HN 0.346 nan 8.180 nan 0.000 0.552 112 R N 0.021 120.339 120.500 -0.303 0.000 2.189 112 R HA -0.093 4.237 4.340 -0.017 0.000 0.218 112 R C 1.350 177.361 176.300 -0.481 0.000 1.074 112 R CA 1.708 57.474 56.100 -0.555 0.000 0.991 112 R CB -0.252 29.954 30.300 -0.157 0.000 0.883 112 R HN 0.155 nan 8.270 nan 0.000 0.457 113 N N -0.492 117.993 118.700 -0.358 0.000 2.557 113 N HA 0.059 4.789 4.740 -0.017 0.000 0.217 113 N C 1.219 176.525 175.510 -0.340 0.000 1.062 113 N CA 0.385 53.255 53.050 -0.300 0.000 0.863 113 N CB 0.135 38.501 38.487 -0.201 0.000 1.390 113 N HN 0.083 nan 8.380 nan 0.000 0.445 114 R N -0.296 119.956 120.500 -0.413 0.000 2.240 114 R HA 0.224 4.554 4.340 -0.017 0.000 0.203 114 R C 0.841 176.864 176.300 -0.463 0.000 1.011 114 R CA 0.574 56.334 56.100 -0.566 0.000 1.007 114 R CB 0.167 29.817 30.300 -1.084 0.000 0.911 114 R HN 0.163 nan 8.270 nan 0.000 0.468 115 c N -0.511 117.829 118.600 -0.432 0.000 3.559 115 c HA 0.199 4.760 4.570 -0.017 0.000 0.314 115 c C 0.571 174.395 174.090 -0.444 0.000 1.419 115 c CA -0.703 55.429 56.329 -0.328 0.000 1.775 115 c CB 0.064 42.501 42.510 -0.122 0.000 2.430 115 c HN 0.227 nan 8.230 nan 0.000 0.686 116 K N 0.951 120.953 120.400 -0.662 0.000 2.249 116 K HA 0.430 4.740 4.320 -0.017 0.000 0.280 116 K C 1.158 177.583 176.600 -0.291 0.000 1.033 116 K CA 0.941 56.871 56.287 -0.596 0.000 0.946 116 K CB 0.399 32.460 32.500 -0.732 0.000 1.005 116 K HN 0.375 nan 8.250 nan 0.000 0.469 117 G N 2.329 111.021 108.800 -0.180 0.000 2.189 117 G HA2 -0.302 3.648 3.960 -0.017 0.000 0.267 117 G HA3 -0.302 3.648 3.960 -0.017 0.000 0.267 117 G C 0.138 175.005 174.900 -0.055 0.000 0.975 117 G CA 1.005 46.046 45.100 -0.099 0.000 0.644 117 G HN 0.836 nan 8.290 nan 0.000 0.537 118 T N -1.301 113.224 114.554 -0.049 0.000 2.945 118 T HA 0.554 4.894 4.350 -0.017 0.000 0.286 118 T C -0.368 174.388 174.700 0.094 0.000 1.025 118 T CA 0.123 62.244 62.100 0.036 0.000 1.039 118 T CB 2.025 70.926 68.868 0.055 0.000 1.068 118 T HN 0.393 nan 8.240 nan 0.000 0.497 119 D N 2.219 122.714 120.400 0.159 0.000 2.411 119 D HA 0.131 4.761 4.640 -0.017 0.000 0.225 119 D C 1.091 177.578 176.300 0.312 0.000 1.156 119 D CA -0.775 53.327 54.000 0.171 0.000 0.874 119 D CB 1.115 41.990 40.800 0.124 0.000 1.034 119 D HN 0.308 nan 8.370 nan 0.000 0.502 120 V N 3.080 123.148 119.914 0.256 0.000 2.515 120 V HA -0.247 3.863 4.120 -0.017 0.000 0.250 120 V C 1.986 178.269 176.094 0.316 0.000 1.058 120 V CA 1.705 64.183 62.300 0.297 0.000 1.064 120 V CB -0.369 31.541 31.823 0.144 0.000 0.675 120 V HN 0.532 nan 8.190 nan 0.000 0.461 121 Q N -0.210 119.714 119.800 0.206 0.000 2.368 121 Q HA -0.124 4.206 4.340 -0.017 0.000 0.210 121 Q C 2.209 178.307 176.000 0.164 0.000 0.982 121 Q CA 1.411 57.309 55.803 0.158 0.000 0.884 121 Q CB -0.294 28.509 28.738 0.108 0.000 0.933 121 Q HN 0.778 nan 8.270 nan 0.000 0.460 122 A N -0.503 122.434 122.820 0.195 0.000 1.970 122 A HA -0.108 4.202 4.320 -0.017 0.000 0.216 122 A C 1.314 178.954 177.584 0.093 0.000 1.170 122 A CA 0.384 52.482 52.037 0.102 0.000 0.645 122 A CB -0.537 18.485 19.000 0.038 0.000 0.816 122 A HN 0.433 nan 8.150 nan 0.000 0.447 123 W N 0.742 122.083 121.300 0.067 0.000 2.381 123 W HA -0.040 4.609 4.660 -0.019 0.000 0.301 123 W C 1.952 178.513 176.519 0.070 0.000 1.205 123 W CA 1.276 58.664 57.345 0.072 0.000 1.285 123 W CB -0.303 29.207 29.460 0.083 0.000 1.133 123 W HN 0.437 nan 8.180 nan 0.000 0.521 124 I N -0.328 120.420 120.570 0.297 0.000 3.444 124 I HA 0.169 4.329 4.170 -0.017 0.000 0.287 124 I C 1.284 177.480 176.117 0.132 0.000 1.302 124 I CA 0.078 61.497 61.300 0.198 0.000 1.368 124 I CB -0.525 37.574 38.000 0.165 0.000 1.048 124 I HN -0.267 nan 8.210 nan 0.000 0.487 125 R N 1.752 122.317 120.500 0.109 0.000 2.543 125 R HA 0.561 4.891 4.340 -0.017 0.000 0.268 125 R C 1.034 177.359 176.300 0.042 0.000 1.067 125 R CA 0.680 56.818 56.100 0.063 0.000 1.142 125 R CB 0.797 31.124 30.300 0.044 0.000 1.110 125 R HN 0.372 nan 8.270 nan 0.000 0.549 126 G N 0.147 108.964 108.800 0.028 0.000 2.217 126 G HA2 -0.251 3.699 3.960 -0.017 0.000 0.246 126 G HA3 -0.251 3.699 3.960 -0.017 0.000 0.246 126 G C -0.361 174.551 174.900 0.019 0.000 0.990 126 G CA 0.155 45.264 45.100 0.015 0.000 0.627 126 G HN 0.683 nan 8.290 nan 0.000 0.522 127 c N 1.373 119.992 118.600 0.032 0.000 2.322 127 c HA 0.728 5.288 4.570 -0.017 0.000 0.324 127 c C 0.879 174.987 174.090 0.030 0.000 1.284 127 c CA -1.012 55.335 56.329 0.031 0.000 1.606 127 c CB 0.986 43.522 42.510 0.042 0.000 2.251 127 c HN 0.610 nan 8.230 nan 0.000 0.502 128 R N 2.299 122.812 120.500 0.023 0.000 2.442 128 R HA 0.603 4.933 4.340 -0.017 0.000 0.291 128 R C -0.755 175.559 176.300 0.023 0.000 1.069 128 R CA 0.121 56.233 56.100 0.021 0.000 1.022 128 R CB 0.340 30.649 30.300 0.015 0.000 0.976 128 R HN 0.725 nan 8.270 nan 0.000 0.443 129 L N 0.000 121.237 121.223 0.024 0.000 2.949 129 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 129 L CA 0.000 54.854 54.840 0.023 0.000 0.813 129 L CB 0.000 42.078 42.059 0.031 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502