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 3bcp_1_D DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSAS SSSNYcNQMM XXRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKDGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 0.000 176.607 176.600 0.011 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 E N 1.997 122.205 120.200 0.012 0.000 2.465 2 E HA 0.048 4.398 4.350 -0.000 0.000 0.260 2 E C -0.116 176.498 176.600 0.022 0.000 0.980 2 E CA 0.206 56.616 56.400 0.017 0.000 0.927 2 E CB 0.658 30.368 29.700 0.015 0.000 0.934 2 E HN 0.466 nan 8.360 nan 0.000 0.459 3 S N 3.447 119.163 115.700 0.026 0.000 2.585 3 S HA 0.235 4.705 4.470 -0.000 0.000 0.273 3 S C 1.152 175.779 174.600 0.045 0.000 1.339 3 S CA 0.002 58.220 58.200 0.030 0.000 1.028 3 S CB 1.485 64.701 63.200 0.026 0.000 0.906 3 S HN 0.657 nan 8.310 nan 0.000 0.528 4 A N 3.881 126.728 122.820 0.045 0.000 1.940 4 A HA 0.086 4.405 4.320 -0.000 0.000 0.219 4 A C 2.428 180.072 177.584 0.100 0.000 1.176 4 A CA 2.047 54.124 52.037 0.067 0.000 0.631 4 A CB -1.646 17.385 19.000 0.051 0.000 0.814 4 A HN 1.376 nan 8.150 nan 0.000 0.446 5 A N -0.168 122.693 122.820 0.068 0.000 1.855 5 A HA 0.181 4.500 4.320 -0.000 0.000 0.215 5 A C 2.535 180.205 177.584 0.143 0.000 1.191 5 A CA 2.100 54.181 52.037 0.073 0.000 0.613 5 A CB -1.133 17.876 19.000 0.015 0.000 0.829 5 A HN 1.127 nan 8.150 nan 0.000 0.442 6 A N -0.403 122.475 122.820 0.096 0.000 1.978 6 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 6 A C 2.134 179.778 177.584 0.100 0.000 1.170 6 A CA 1.965 54.056 52.037 0.090 0.000 0.636 6 A CB -0.453 18.579 19.000 0.053 0.000 0.810 6 A HN 0.524 nan 8.150 nan 0.000 0.448 7 K N -1.562 118.899 120.400 0.102 0.000 2.211 7 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 7 K C 1.686 178.348 176.600 0.104 0.000 1.050 7 K CA 1.358 57.691 56.287 0.076 0.000 0.945 7 K CB -0.260 32.283 32.500 0.072 0.000 0.732 7 K HN 0.478 nan 8.250 nan 0.000 0.451 8 F N 2.138 122.117 119.950 0.048 0.000 2.206 8 F HA -0.074 4.454 4.527 0.001 0.000 0.298 8 F C 1.797 177.647 175.800 0.083 0.000 1.090 8 F CA 1.337 59.407 58.000 0.117 0.000 1.323 8 F CB 0.147 39.216 39.000 0.114 0.000 1.028 8 F HN 0.072 nan 8.300 nan 0.000 0.492 9 E N 0.104 120.465 120.200 0.269 0.000 2.047 9 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 9 E C 2.297 178.892 176.600 -0.008 0.000 0.987 9 E CA 1.097 57.587 56.400 0.151 0.000 0.799 9 E CB -0.384 29.404 29.700 0.147 0.000 0.752 9 E HN 0.375 nan 8.360 nan 0.000 0.449 10 R N 1.131 121.616 120.500 -0.024 0.000 2.105 10 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 10 R C 2.047 178.250 176.300 -0.163 0.000 1.135 10 R CA 1.668 57.726 56.100 -0.069 0.000 0.967 10 R CB 0.057 30.328 30.300 -0.049 0.000 0.861 10 R HN 0.208 nan 8.270 nan 0.000 0.442 11 Q N -1.800 117.828 119.800 -0.287 0.000 2.302 11 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 11 Q C 0.764 176.281 176.000 -0.804 0.000 0.936 11 Q CA 0.669 56.138 55.803 -0.558 0.000 0.886 11 Q CB 0.625 28.925 28.738 -0.730 0.000 0.986 11 Q HN 0.563 nan 8.270 nan 0.000 0.487 12 H N -2.025 116.820 119.070 -0.375 0.000 3.398 12 H HA 0.260 4.815 4.556 -0.001 0.000 0.260 12 H C -0.040 175.129 175.328 -0.265 0.000 1.189 12 H CA -0.001 55.789 56.048 -0.430 0.000 1.145 12 H CB 0.965 30.205 29.762 -0.869 0.000 1.599 12 H HN 0.088 nan 8.280 nan 0.000 0.615 13 M N 1.090 120.644 119.600 -0.077 0.000 2.404 13 M HA 0.280 4.760 4.480 -0.000 0.000 0.338 13 M C -0.570 175.733 176.300 0.005 0.000 1.150 13 M CA -0.214 55.097 55.300 0.018 0.000 1.016 13 M CB 1.881 34.535 32.600 0.090 0.000 1.672 13 M HN -0.023 nan 8.290 nan 0.000 0.448 14 D N 0.453 120.865 120.400 0.020 0.000 3.117 14 D HA 0.225 4.864 4.640 -0.000 0.000 0.241 14 D C 0.198 176.511 176.300 0.022 0.000 1.385 14 D CA 0.052 54.060 54.000 0.013 0.000 0.855 14 D CB 0.594 41.393 40.800 -0.000 0.000 1.498 14 D HN 0.458 nan 8.370 nan 0.000 0.584 15 S N -0.041 115.677 115.700 0.029 0.000 2.402 15 S HA -0.024 4.446 4.470 -0.000 0.000 0.233 15 S C 1.543 176.157 174.600 0.023 0.000 1.030 15 S CA 0.883 59.101 58.200 0.031 0.000 1.003 15 S CB -0.161 63.059 63.200 0.033 0.000 0.813 15 S HN 0.584 nan 8.310 nan 0.000 0.477 16 G N 3.891 112.702 108.800 0.018 0.000 2.305 16 G HA2 0.066 4.026 3.960 -0.000 0.000 0.281 16 G HA3 0.066 4.026 3.960 -0.000 0.000 0.281 16 G C 0.026 174.935 174.900 0.015 0.000 1.085 16 G CA -0.558 44.551 45.100 0.015 0.000 1.211 16 G HN 0.735 nan 8.290 nan 0.000 0.421 17 N N 1.611 120.322 118.700 0.018 0.000 2.291 17 N HA -0.103 4.636 4.740 -0.000 0.000 0.281 17 N C 1.104 176.623 175.510 0.015 0.000 1.388 17 N CA 0.320 53.382 53.050 0.019 0.000 0.920 17 N CB 0.611 39.112 38.487 0.023 0.000 1.276 17 N HN 0.244 nan 8.380 nan 0.000 0.493 18 S N 2.199 117.906 115.700 0.011 0.000 2.723 18 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 18 S C 1.554 176.157 174.600 0.006 0.000 0.967 18 S CA 0.240 58.444 58.200 0.006 0.000 0.958 18 S CB -0.338 62.863 63.200 0.001 0.000 0.778 18 S HN 0.742 nan 8.310 nan 0.000 0.537 19 A N 0.649 123.477 122.820 0.013 0.000 2.218 19 A HA 0.150 4.470 4.320 -0.000 0.000 0.209 19 A C 2.127 179.724 177.584 0.021 0.000 1.168 19 A CA 0.879 52.925 52.037 0.015 0.000 0.804 19 A CB -0.649 18.366 19.000 0.025 0.000 0.834 19 A HN 0.712 nan 8.150 nan 0.000 0.482 20 S N 1.490 117.201 115.700 0.019 0.000 2.369 20 S HA -0.278 4.191 4.470 -0.000 0.000 0.225 20 S C 1.992 176.605 174.600 0.022 0.000 1.043 20 S CA 1.959 60.172 58.200 0.022 0.000 1.074 20 S CB -1.294 61.916 63.200 0.015 0.000 0.962 20 S HN 0.807 nan 8.310 nan 0.000 0.433 21 S N 1.768 117.475 115.700 0.011 0.000 2.462 21 S HA -0.081 4.389 4.470 -0.000 0.000 0.243 21 S C 1.707 176.319 174.600 0.020 0.000 1.003 21 S CA 1.172 59.377 58.200 0.008 0.000 0.970 21 S CB -0.590 62.606 63.200 -0.005 0.000 0.762 21 S HN 0.825 nan 8.310 nan 0.000 0.510 22 S N 0.704 116.422 115.700 0.029 0.000 2.701 22 S HA 0.179 4.649 4.470 -0.000 0.000 0.242 22 S C 1.513 176.176 174.600 0.105 0.000 1.025 22 S CA 0.287 58.525 58.200 0.063 0.000 1.016 22 S CB -0.156 63.038 63.200 -0.009 0.000 0.977 22 S HN 0.546 nan 8.310 nan 0.000 0.546 23 S N 1.818 117.562 115.700 0.074 0.000 2.442 23 S HA -0.017 4.452 4.470 -0.000 0.000 0.236 23 S C 1.325 175.979 174.600 0.090 0.000 1.007 23 S CA 1.416 59.663 58.200 0.078 0.000 0.965 23 S CB -0.668 62.564 63.200 0.054 0.000 0.773 23 S HN 0.579 nan 8.310 nan 0.000 0.504 24 N N -0.422 118.326 118.700 0.080 0.000 2.254 24 N HA 0.243 4.983 4.740 -0.000 0.000 0.190 24 N C 0.919 176.448 175.510 0.032 0.000 1.107 24 N CA 0.064 53.146 53.050 0.053 0.000 0.869 24 N CB -0.259 38.243 38.487 0.025 0.000 0.983 24 N HN 0.503 nan 8.380 nan 0.000 0.487 25 Y N 0.852 121.133 120.300 -0.031 0.000 2.030 25 Y HA -0.422 4.128 4.550 -0.000 0.000 0.272 25 Y C 2.100 177.943 175.900 -0.095 0.000 1.185 25 Y CA 1.737 59.793 58.100 -0.074 0.000 1.120 25 Y CB -0.717 37.701 38.460 -0.069 0.000 0.955 25 Y HN 0.099 nan 8.280 nan 0.000 0.495 26 c N 0.940 119.483 118.600 -0.094 0.000 2.413 26 c HA -0.251 4.319 4.570 -0.000 0.000 0.278 26 c C 2.586 176.490 174.090 -0.310 0.000 1.224 26 c CA 1.588 57.814 56.329 -0.171 0.000 1.732 26 c CB -1.500 41.080 42.510 0.117 0.000 2.050 26 c HN 0.687 nan 8.230 nan 0.000 0.463 27 N N 0.592 119.203 118.700 -0.148 0.000 2.069 27 N HA -0.185 4.555 4.740 -0.000 0.000 0.196 27 N C 1.759 177.145 175.510 -0.207 0.000 1.024 27 N CA 1.588 54.559 53.050 -0.133 0.000 0.869 27 N CB -0.601 37.887 38.487 0.001 0.000 1.035 27 N HN 0.688 nan 8.380 nan 0.000 0.434 28 Q N -0.538 119.120 119.800 -0.238 0.000 2.083 28 Q HA 0.032 4.372 4.340 -0.000 0.000 0.198 28 Q C 2.002 177.812 176.000 -0.317 0.000 0.969 28 Q CA 0.809 56.466 55.803 -0.243 0.000 0.838 28 Q CB -0.067 28.539 28.738 -0.220 0.000 0.900 28 Q HN 0.390 nan 8.270 nan 0.000 0.436 29 M N -0.193 119.095 119.600 -0.520 0.000 2.099 29 M HA -0.028 4.451 4.480 -0.000 0.000 0.262 29 M C 1.288 177.448 176.300 -0.232 0.000 1.067 29 M CA 0.858 55.846 55.300 -0.520 0.000 1.124 29 M CB -0.664 31.273 32.600 -1.105 0.000 1.353 29 M HN 0.212 nan 8.290 nan 0.000 0.410 34 K N 0.422 120.832 120.400 0.016 0.000 3.299 34 K HA -0.110 4.210 4.320 -0.000 0.000 0.284 34 K C 0.336 176.955 176.600 0.032 0.000 1.235 34 K CA 1.226 57.527 56.287 0.024 0.000 0.833 34 K CB -1.550 30.964 32.500 0.023 0.000 1.330 34 K HN 0.194 nan 8.250 nan 0.000 0.510 35 M N -0.103 119.516 119.600 0.031 0.000 2.405 35 M HA 0.017 4.496 4.480 -0.000 0.000 0.292 35 M C 0.954 177.306 176.300 0.086 0.000 1.111 35 M CA 0.452 55.778 55.300 0.044 0.000 0.979 35 M CB 0.561 33.175 32.600 0.024 0.000 1.426 35 M HN 0.215 nan 8.290 nan 0.000 0.509 36 T N -3.289 111.321 114.554 0.093 0.000 3.084 36 T HA 0.251 4.600 4.350 -0.000 0.000 0.270 36 T C 0.408 175.240 174.700 0.219 0.000 1.008 36 T CA -0.400 61.799 62.100 0.165 0.000 0.900 36 T CB 0.281 69.218 68.868 0.116 0.000 1.084 36 T HN 0.099 nan 8.240 nan 0.000 0.538 37 Q N 1.271 121.159 119.800 0.147 0.000 2.296 37 Q HA 0.538 4.878 4.340 -0.000 0.000 0.257 37 Q C 1.269 177.328 176.000 0.099 0.000 0.942 37 Q CA 0.600 56.493 55.803 0.151 0.000 0.939 37 Q CB 1.254 30.041 28.738 0.082 0.000 1.198 37 Q HN 0.496 nan 8.270 nan 0.000 0.429 38 G N 2.943 111.821 108.800 0.130 0.000 3.329 38 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.220 38 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.220 38 G C 0.085 174.473 174.900 -0.853 0.000 1.358 38 G CA 0.671 45.665 45.100 -0.177 0.000 0.856 38 G HN 0.606 nan 8.290 nan 0.000 0.551 39 K N -0.297 119.815 120.400 -0.480 0.000 2.548 39 K HA 0.629 4.949 4.320 -0.000 0.000 0.282 39 K C -1.059 175.539 176.600 -0.003 0.000 1.006 39 K CA -0.274 55.727 56.287 -0.477 0.000 0.892 39 K CB 1.130 33.452 32.500 -0.297 0.000 1.499 39 K HN 0.528 nan 8.250 nan 0.000 0.433 40 c N 1.438 120.099 118.600 0.102 0.000 2.246 40 c HA 0.347 4.917 4.570 -0.000 0.000 0.329 40 c C 0.467 174.647 174.090 0.150 0.000 1.221 40 c CA -0.675 55.780 56.329 0.209 0.000 1.697 40 c CB -0.726 41.904 42.510 0.200 0.000 2.312 40 c HN 0.823 nan 8.230 nan 0.000 0.509 41 K N 6.046 126.562 120.400 0.193 0.000 2.430 41 K HA 0.035 4.355 4.320 -0.000 0.000 0.280 41 K C -0.930 175.763 176.600 0.156 0.000 1.063 41 K CA -0.590 55.779 56.287 0.137 0.000 1.071 41 K CB 0.742 33.312 32.500 0.118 0.000 0.899 41 K HN 0.428 nan 8.250 nan 0.000 0.473 42 P HA -0.172 nan 4.420 nan 0.000 0.215 42 P C -0.187 177.123 177.300 0.018 0.000 1.157 42 P CA 0.955 64.046 63.100 -0.014 0.000 0.874 42 P CB 0.210 31.903 31.700 -0.011 0.000 0.790 43 V N -0.185 119.768 119.914 0.065 0.000 2.709 43 V HA 0.514 4.633 4.120 -0.000 0.000 0.308 43 V C -0.575 175.547 176.094 0.046 0.000 1.062 43 V CA -0.556 61.787 62.300 0.071 0.000 0.901 43 V CB 1.705 33.553 31.823 0.043 0.000 1.003 43 V HN 0.071 nan 8.190 nan 0.000 0.425 44 N N 1.275 119.986 118.700 0.018 0.000 2.446 44 N HA 0.557 5.297 4.740 -0.000 0.000 0.272 44 N C -1.264 174.085 175.510 -0.268 0.000 1.127 44 N CA -0.271 52.682 53.050 -0.162 0.000 0.896 44 N CB 2.426 40.792 38.487 -0.201 0.000 1.658 44 N HN 0.599 nan 8.380 nan 0.000 0.483 45 T N 2.364 116.609 114.554 -0.515 0.000 2.829 45 T HA 0.541 4.891 4.350 -0.000 0.000 0.280 45 T C -1.184 173.096 174.700 -0.700 0.000 0.999 45 T CA -0.142 61.639 62.100 -0.533 0.000 0.983 45 T CB 0.274 68.750 68.868 -0.653 0.000 0.968 45 T HN 0.255 nan 8.240 nan 0.000 0.446 46 F N 1.882 121.727 119.950 -0.175 0.000 2.458 46 F HA 0.557 5.084 4.527 -0.001 0.000 0.336 46 F C 0.074 175.725 175.800 -0.247 0.000 1.114 46 F CA -0.925 57.018 58.000 -0.094 0.000 0.987 46 F CB 1.458 40.572 39.000 0.190 0.000 1.130 46 F HN 0.190 nan 8.300 nan 0.000 0.458 47 V N 3.534 123.462 119.914 0.023 0.000 2.539 47 V HA 0.252 4.371 4.120 -0.000 0.000 0.292 47 V C -0.258 175.890 176.094 0.091 0.000 1.045 47 V CA -0.715 61.545 62.300 -0.067 0.000 0.945 47 V CB 1.211 33.047 31.823 0.022 0.000 0.993 47 V HN 0.602 nan 8.190 nan 0.000 0.464 48 H N 2.526 121.628 119.070 0.054 0.000 2.474 48 H HA 0.541 5.097 4.556 -0.001 0.000 0.250 48 H C -0.158 175.179 175.328 0.015 0.000 1.307 48 H CA -0.468 55.594 56.048 0.024 0.000 1.058 48 H CB 0.157 29.909 29.762 -0.018 0.000 1.693 48 H HN 0.546 nan 8.280 nan 0.000 0.552 49 E N 0.631 120.902 120.200 0.119 0.000 2.355 49 E HA 0.357 4.707 4.350 -0.000 0.000 0.261 49 E C 0.084 176.723 176.600 0.065 0.000 0.943 49 E CA -0.788 55.654 56.400 0.070 0.000 0.806 49 E CB 1.631 31.359 29.700 0.047 0.000 1.286 49 E HN 0.290 nan 8.360 nan 0.000 0.424 50 S N 0.043 115.770 115.700 0.044 0.000 2.580 50 S HA 0.178 4.648 4.470 -0.000 0.000 0.274 50 S C 1.444 176.067 174.600 0.039 0.000 1.329 50 S CA -0.551 57.672 58.200 0.037 0.000 1.036 50 S CB 0.754 63.968 63.200 0.025 0.000 0.919 50 S HN 0.454 nan 8.310 nan 0.000 0.515 51 L N 2.338 123.584 121.223 0.038 0.000 1.978 51 L HA -0.217 4.122 4.340 -0.000 0.000 0.218 51 L C 2.921 179.807 176.870 0.028 0.000 1.075 51 L CA 2.571 57.434 54.840 0.037 0.000 0.767 51 L CB -1.277 40.802 42.059 0.033 0.000 0.890 51 L HN 1.013 nan 8.230 nan 0.000 0.434 52 A N -0.527 122.305 122.820 0.020 0.000 1.870 52 A HA -0.383 3.937 4.320 -0.000 0.000 0.219 52 A C 2.024 179.616 177.584 0.012 0.000 1.224 52 A CA 2.502 54.547 52.037 0.013 0.000 0.650 52 A CB -1.221 17.785 19.000 0.010 0.000 0.836 52 A HN 0.507 nan 8.150 nan 0.000 0.454 53 D N -1.041 119.369 120.400 0.016 0.000 2.239 53 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 53 D C 1.817 178.129 176.300 0.021 0.000 0.993 53 D CA 1.330 55.339 54.000 0.016 0.000 0.874 53 D CB -0.217 40.594 40.800 0.019 0.000 0.922 53 D HN 0.227 nan 8.370 nan 0.000 0.464 54 V N 0.638 120.569 119.914 0.029 0.000 2.446 54 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 54 V C 2.173 178.282 176.094 0.025 0.000 1.039 54 V CA 1.063 63.386 62.300 0.039 0.000 1.045 54 V CB -0.115 31.741 31.823 0.056 0.000 0.681 54 V HN 0.196 nan 8.190 nan 0.000 0.459 55 K N 1.123 121.532 120.400 0.015 0.000 2.209 55 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 55 K C 2.125 178.709 176.600 -0.027 0.000 1.048 55 K CA 1.471 57.756 56.287 -0.004 0.000 0.940 55 K CB -0.500 31.998 32.500 -0.003 0.000 0.729 55 K HN 0.441 nan 8.250 nan 0.000 0.451 56 A N 1.595 124.405 122.820 -0.016 0.000 2.121 56 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 56 A C 2.386 179.952 177.584 -0.030 0.000 1.154 56 A CA 0.892 52.914 52.037 -0.025 0.000 0.679 56 A CB -0.531 18.464 19.000 -0.008 0.000 0.795 56 A HN 0.080 nan 8.150 nan 0.000 0.458 57 V N -1.161 118.745 119.914 -0.013 0.000 2.427 57 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 57 V C 2.448 178.509 176.094 -0.054 0.000 1.051 57 V CA 1.698 64.001 62.300 0.005 0.000 1.048 57 V CB -1.462 30.384 31.823 0.038 0.000 0.666 57 V HN 0.672 nan 8.190 nan 0.000 0.456 58 c N 0.485 119.009 118.600 -0.128 0.000 2.401 58 c HA -0.126 4.444 4.570 -0.000 0.000 0.286 58 c C 2.403 176.148 174.090 -0.575 0.000 1.332 58 c CA 1.606 57.722 56.329 -0.356 0.000 1.795 58 c CB -1.216 41.151 42.510 -0.238 0.000 1.922 58 c HN 0.605 nan 8.230 nan 0.000 0.520 59 S N -0.948 114.585 115.700 -0.278 0.000 2.601 59 S HA 0.176 4.646 4.470 -0.000 0.000 0.244 59 S C 0.302 174.856 174.600 -0.077 0.000 1.001 59 S CA -0.186 57.890 58.200 -0.207 0.000 0.984 59 S CB 0.285 63.410 63.200 -0.124 0.000 0.842 59 S HN 0.663 nan 8.310 nan 0.000 0.474 60 Q N 1.439 121.224 119.800 -0.025 0.000 2.796 60 Q HA 0.402 4.742 4.340 -0.000 0.000 0.178 60 Q C 0.300 176.380 176.000 0.134 0.000 1.063 60 Q CA -0.706 55.130 55.803 0.055 0.000 0.848 60 Q CB 0.422 29.199 28.738 0.066 0.000 3.016 60 Q HN 0.164 nan 8.270 nan 0.000 0.413 61 K N 0.847 121.319 120.400 0.120 0.000 2.344 61 K HA -0.008 4.312 4.320 -0.000 0.000 0.260 61 K C -0.720 175.977 176.600 0.162 0.000 0.988 61 K CA 0.202 56.556 56.287 0.111 0.000 0.909 61 K CB 0.477 33.007 32.500 0.049 0.000 0.968 61 K HN 0.080 nan 8.250 nan 0.000 0.505 62 K N 2.551 122.988 120.400 0.061 0.000 2.345 62 K HA 0.339 4.659 4.320 -0.000 0.000 0.255 62 K C -1.158 175.374 176.600 -0.114 0.000 0.934 62 K CA -0.647 55.586 56.287 -0.089 0.000 0.801 62 K CB 1.308 33.739 32.500 -0.115 0.000 1.137 62 K HN 0.517 nan 8.250 nan 0.000 0.424 63 V N -0.799 119.015 119.914 -0.167 0.000 3.103 63 V HA 0.638 4.758 4.120 -0.000 0.000 0.311 63 V C -0.320 175.687 176.094 -0.145 0.000 1.322 63 V CA -0.772 61.454 62.300 -0.123 0.000 1.063 63 V CB 1.634 33.402 31.823 -0.092 0.000 1.090 63 V HN 0.647 nan 8.190 nan 0.000 0.462 64 T N -0.250 114.242 114.554 -0.105 0.000 2.943 64 T HA 0.618 4.968 4.350 -0.000 0.000 0.284 64 T C 0.017 174.668 174.700 -0.083 0.000 1.015 64 T CA -0.041 62.002 62.100 -0.095 0.000 1.042 64 T CB 0.751 69.577 68.868 -0.070 0.000 1.055 64 T HN 1.068 nan 8.240 nan 0.000 0.500 65 c N 1.998 120.556 118.600 -0.070 0.000 2.576 65 c HA 0.503 5.073 4.570 -0.000 0.000 0.394 65 c C 1.664 175.733 174.090 -0.036 0.000 1.876 65 c CA -0.681 55.618 56.329 -0.051 0.000 1.858 65 c CB 0.242 42.733 42.510 -0.031 0.000 1.943 65 c HN 1.004 nan 8.230 nan 0.000 0.479 66 K N 1.021 121.409 120.400 -0.020 0.000 2.308 66 K HA 0.012 4.332 4.320 -0.000 0.000 0.197 66 K C 1.339 177.932 176.600 -0.011 0.000 1.049 66 K CA 0.954 57.232 56.287 -0.014 0.000 0.991 66 K CB -0.266 32.230 32.500 -0.006 0.000 0.836 66 K HN 0.711 nan 8.250 nan 0.000 0.500 67 D N 0.830 121.226 120.400 -0.006 0.000 2.219 67 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 67 D C 1.390 177.679 176.300 -0.017 0.000 0.970 67 D CA 1.668 55.663 54.000 -0.009 0.000 0.851 67 D CB 0.061 40.858 40.800 -0.005 0.000 0.943 67 D HN 0.345 nan 8.370 nan 0.000 0.488 68 G N -0.117 108.669 108.800 -0.024 0.000 2.238 68 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 68 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 68 G C 0.282 175.161 174.900 -0.035 0.000 0.996 68 G CA 0.100 45.182 45.100 -0.029 0.000 0.632 68 G HN 0.413 nan 8.290 nan 0.000 0.503 69 Q N 0.755 120.535 119.800 -0.032 0.000 2.414 69 Q HA 0.247 4.587 4.340 -0.000 0.000 0.288 69 Q C 1.115 177.080 176.000 -0.058 0.000 1.086 69 Q CA 1.444 57.226 55.803 -0.035 0.000 0.943 69 Q CB 0.500 29.225 28.738 -0.022 0.000 1.282 69 Q HN 0.402 nan 8.270 nan 0.000 0.438 70 T N -0.144 114.375 114.554 -0.059 0.000 3.206 70 T HA 0.015 4.365 4.350 -0.000 0.000 0.253 70 T C 0.800 175.415 174.700 -0.141 0.000 1.042 70 T CA -0.089 61.953 62.100 -0.096 0.000 0.931 70 T CB -0.184 68.647 68.868 -0.061 0.000 1.029 70 T HN 0.503 nan 8.240 nan 0.000 0.564 71 N N -0.160 118.478 118.700 -0.103 0.000 2.236 71 N HA 0.066 4.806 4.740 -0.000 0.000 0.196 71 N C 0.002 175.418 175.510 -0.156 0.000 1.114 71 N CA -0.454 52.570 53.050 -0.044 0.000 0.859 71 N CB -0.666 37.873 38.487 0.087 0.000 0.982 71 N HN 0.250 nan 8.380 nan 0.000 0.493 72 c N 1.256 119.682 118.600 -0.290 0.000 2.601 72 c HA 0.434 5.004 4.570 -0.000 0.000 0.409 72 c C -0.463 173.293 174.090 -0.557 0.000 1.293 72 c CA -0.173 56.010 56.329 -0.244 0.000 2.101 72 c CB -1.245 41.169 42.510 -0.161 0.000 2.639 72 c HN 0.357 nan 8.230 nan 0.000 0.592 73 Y N 0.416 120.695 120.300 -0.035 0.000 2.534 73 Y HA 0.494 5.044 4.550 -0.001 0.000 0.345 73 Y C -0.036 175.843 175.900 -0.035 0.000 1.031 73 Y CA -0.639 57.446 58.100 -0.026 0.000 1.022 73 Y CB 1.168 39.621 38.460 -0.012 0.000 1.292 73 Y HN 0.614 nan 8.280 nan 0.000 0.459 74 Q N 1.107 120.982 119.800 0.124 0.000 2.301 74 Q HA 0.588 4.927 4.340 -0.000 0.000 0.267 74 Q C -0.881 175.195 176.000 0.127 0.000 1.035 74 Q CA -0.982 54.869 55.803 0.081 0.000 0.856 74 Q CB 1.564 30.315 28.738 0.021 0.000 1.337 74 Q HN 0.787 nan 8.270 nan 0.000 0.450 75 S N 2.074 117.872 115.700 0.163 0.000 2.528 75 S HA 0.094 4.563 4.470 -0.000 0.000 0.277 75 S C 0.755 175.507 174.600 0.252 0.000 1.297 75 S CA -0.555 57.743 58.200 0.164 0.000 1.052 75 S CB 1.519 64.777 63.200 0.095 0.000 0.917 75 S HN 0.851 nan 8.310 nan 0.000 0.492 76 K N 2.465 122.954 120.400 0.149 0.000 2.044 76 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 76 K C 0.405 177.141 176.600 0.227 0.000 1.049 76 K CA 1.551 57.930 56.287 0.153 0.000 0.927 76 K CB -0.192 32.357 32.500 0.081 0.000 0.713 76 K HN 0.789 nan 8.250 nan 0.000 0.443 77 S N -0.177 115.565 115.700 0.071 0.000 2.739 77 S HA 0.262 4.732 4.470 -0.000 0.000 0.306 77 S C -0.319 174.038 174.600 -0.405 0.000 1.115 77 S CA -0.776 57.374 58.200 -0.084 0.000 0.985 77 S CB 1.540 64.713 63.200 -0.045 0.000 1.133 77 S HN 0.395 nan 8.310 nan 0.000 0.541 78 T N -0.765 113.509 114.554 -0.466 0.000 2.882 78 T HA 0.646 4.996 4.350 -0.000 0.000 0.287 78 T C -0.219 174.367 174.700 -0.191 0.000 1.014 78 T CA -0.543 61.294 62.100 -0.439 0.000 1.049 78 T CB -0.011 68.688 68.868 -0.282 0.000 1.001 78 T HN 0.556 nan 8.240 nan 0.000 0.525 79 M N 0.754 120.277 119.600 -0.129 0.000 2.644 79 M HA 0.440 4.919 4.480 -0.000 0.000 0.304 79 M C -0.178 176.091 176.300 -0.052 0.000 1.215 79 M CA -0.965 54.297 55.300 -0.063 0.000 0.871 79 M CB 2.626 35.205 32.600 -0.034 0.000 1.740 79 M HN 0.532 nan 8.290 nan 0.000 0.464 80 R N 1.969 122.450 120.500 -0.033 0.000 2.248 80 R HA 0.542 4.882 4.340 -0.000 0.000 0.328 80 R C -0.830 175.351 176.300 -0.198 0.000 1.067 80 R CA -0.035 56.043 56.100 -0.036 0.000 0.924 80 R CB -0.175 30.166 30.300 0.067 0.000 1.013 80 R HN 0.552 nan 8.270 nan 0.000 0.454 81 I N -2.178 118.244 120.570 -0.246 0.000 3.074 81 I HA 0.582 4.752 4.170 -0.000 0.000 0.310 81 I C -0.719 175.219 176.117 -0.298 0.000 1.153 81 I CA -0.702 60.350 61.300 -0.412 0.000 0.993 81 I CB 2.858 40.759 38.000 -0.165 0.000 1.237 81 I HN 0.184 nan 8.210 nan 0.000 0.443 82 T N 1.859 116.281 114.554 -0.221 0.000 2.841 82 T HA 0.348 4.698 4.350 -0.000 0.000 0.285 82 T C -1.286 173.491 174.700 0.128 0.000 0.991 82 T CA -0.142 61.998 62.100 0.067 0.000 0.966 82 T CB 1.162 70.198 68.868 0.280 0.000 0.962 82 T HN 0.721 nan 8.240 nan 0.000 0.438 83 D N 1.498 121.966 120.400 0.113 0.000 2.249 83 D HA 0.446 5.085 4.640 -0.000 0.000 0.246 83 D C -0.750 175.653 176.300 0.170 0.000 1.114 83 D CA -0.172 53.890 54.000 0.104 0.000 0.854 83 D CB 0.533 41.379 40.800 0.076 0.000 1.132 83 D HN 0.469 nan 8.370 nan 0.000 0.461 84 c N 4.410 123.120 118.600 0.182 0.000 2.319 84 c HA 0.617 5.187 4.570 -0.000 0.000 0.323 84 c C 0.093 174.356 174.090 0.289 0.000 1.277 84 c CA -0.716 55.785 56.329 0.287 0.000 1.517 84 c CB 0.082 42.774 42.510 0.304 0.000 2.206 84 c HN 0.574 nan 8.230 nan 0.000 0.486 85 R N 1.551 122.202 120.500 0.252 0.000 2.575 85 R HA 0.332 4.672 4.340 -0.000 0.000 0.293 85 R C -0.593 175.622 176.300 -0.142 0.000 0.983 85 R CA -0.468 55.675 56.100 0.071 0.000 0.887 85 R CB 1.575 31.900 30.300 0.042 0.000 1.184 85 R HN 0.851 nan 8.270 nan 0.000 0.445 86 E N 2.095 122.046 120.200 -0.415 0.000 2.417 86 E HA -0.024 4.326 4.350 -0.000 0.000 0.261 86 E C -0.073 176.374 176.600 -0.255 0.000 1.000 86 E CA -0.023 56.008 56.400 -0.615 0.000 0.919 86 E CB 0.757 30.153 29.700 -0.508 0.000 0.955 86 E HN 0.566 nan 8.360 nan 0.000 0.455 87 T N 1.526 115.966 114.554 -0.190 0.000 2.726 87 T HA 0.201 4.551 4.350 -0.000 0.000 0.294 87 T C 1.346 176.006 174.700 -0.066 0.000 1.013 87 T CA -0.188 61.864 62.100 -0.080 0.000 0.996 87 T CB 1.234 70.080 68.868 -0.036 0.000 1.016 87 T HN 0.529 nan 8.240 nan 0.000 0.529 88 G N 0.830 109.609 108.800 -0.035 0.000 2.511 88 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.216 88 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.216 88 G C 1.876 176.763 174.900 -0.021 0.000 1.218 88 G CA 1.224 46.309 45.100 -0.025 0.000 0.788 88 G HN 1.032 nan 8.290 nan 0.000 0.560 89 S N 0.349 116.041 115.700 -0.014 0.000 2.423 89 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 89 S C 1.583 176.178 174.600 -0.009 0.000 1.014 89 S CA 0.827 59.022 58.200 -0.008 0.000 0.965 89 S CB -0.551 62.648 63.200 -0.002 0.000 0.785 89 S HN 0.632 nan 8.310 nan 0.000 0.495 90 S N 2.595 118.283 115.700 -0.020 0.000 2.702 90 S HA 0.050 4.520 4.470 -0.000 0.000 0.314 90 S C -0.237 174.362 174.600 -0.002 0.000 1.244 90 S CA -0.200 57.988 58.200 -0.020 0.000 1.058 90 S CB -0.085 63.076 63.200 -0.066 0.000 0.783 90 S HN 0.565 nan 8.310 nan 0.000 0.503 91 K N 4.795 125.208 120.400 0.022 0.000 2.535 91 K HA 0.162 4.482 4.320 -0.000 0.000 0.250 91 K C -1.239 175.412 176.600 0.084 0.000 0.948 91 K CA -0.810 55.509 56.287 0.054 0.000 0.796 91 K CB 1.130 33.653 32.500 0.038 0.000 1.216 91 K HN 0.741 nan 8.250 nan 0.000 0.432 92 Y N 5.829 126.133 120.300 0.007 0.000 2.805 92 Y HA 0.003 4.553 4.550 -0.000 0.000 0.337 92 Y C -1.383 174.526 175.900 0.015 0.000 1.252 92 Y CA -0.508 57.602 58.100 0.017 0.000 1.515 92 Y CB 0.850 39.320 38.460 0.018 0.000 1.305 92 Y HN 0.521 nan 8.280 nan 0.000 0.600 93 P HA -0.017 nan 4.420 nan 0.000 0.245 93 P C -0.979 176.108 177.300 -0.355 0.000 1.212 93 P CA 0.648 63.115 63.100 -1.054 0.000 0.774 93 P CB 0.021 31.191 31.700 -0.884 0.000 0.999 94 N N 0.165 118.769 118.700 -0.160 0.000 2.719 94 N HA 0.165 4.905 4.740 -0.000 0.000 0.243 94 N C -0.573 174.949 175.510 0.020 0.000 1.104 94 N CA -0.447 52.572 53.050 -0.053 0.000 0.981 94 N CB 0.025 38.489 38.487 -0.039 0.000 1.290 94 N HN 0.075 nan 8.380 nan 0.000 0.513 95 c N 2.204 120.851 118.600 0.078 0.000 2.394 95 c HA 0.653 5.223 4.570 -0.000 0.000 0.362 95 c C 0.799 175.010 174.090 0.202 0.000 1.268 95 c CA -0.824 55.605 56.329 0.167 0.000 1.828 95 c CB -0.953 41.755 42.510 0.330 0.000 2.442 95 c HN 0.596 nan 8.230 nan 0.000 0.549 96 A N 3.684 126.563 122.820 0.098 0.000 2.330 96 A HA 0.802 5.121 4.320 -0.000 0.000 0.313 96 A C -1.285 176.320 177.584 0.035 0.000 1.124 96 A CA -0.323 51.790 52.037 0.127 0.000 0.774 96 A CB 0.551 19.580 19.000 0.049 0.000 1.198 96 A HN 0.774 nan 8.150 nan 0.000 0.465 97 Y N 0.610 120.931 120.300 0.035 0.000 2.549 97 Y HA 0.622 5.172 4.550 -0.001 0.000 0.339 97 Y C 0.368 176.299 175.900 0.051 0.000 1.053 97 Y CA -0.821 57.307 58.100 0.046 0.000 1.105 97 Y CB 2.011 40.505 38.460 0.057 0.000 1.258 97 Y HN 0.681 nan 8.280 nan 0.000 0.478 98 K N 0.481 121.000 120.400 0.198 0.000 2.206 98 K HA 0.533 4.853 4.320 -0.000 0.000 0.264 98 K C -1.112 175.593 176.600 0.175 0.000 0.967 98 K CA -0.397 55.974 56.287 0.140 0.000 0.844 98 K CB 1.000 33.551 32.500 0.084 0.000 1.099 98 K HN 0.685 nan 8.250 nan 0.000 0.441 99 T N 2.752 117.401 114.554 0.158 0.000 2.795 99 T HA 0.337 4.687 4.350 -0.000 0.000 0.282 99 T C -1.015 173.761 174.700 0.127 0.000 0.980 99 T CA -0.474 61.733 62.100 0.177 0.000 1.012 99 T CB 1.241 70.227 68.868 0.196 0.000 0.936 99 T HN 0.617 nan 8.240 nan 0.000 0.457 100 T N 3.460 118.089 114.554 0.126 0.000 2.906 100 T HA 0.358 4.707 4.350 -0.000 0.000 0.302 100 T C -0.435 174.308 174.700 0.072 0.000 1.002 100 T CA -0.825 61.326 62.100 0.085 0.000 0.988 100 T CB 1.231 70.144 68.868 0.075 0.000 0.972 100 T HN 0.442 nan 8.240 nan 0.000 0.447 101 Q N 2.156 121.986 119.800 0.050 0.000 2.294 101 Q HA 0.600 4.940 4.340 -0.000 0.000 0.257 101 Q C -0.165 175.849 176.000 0.024 0.000 0.955 101 Q CA -0.606 55.218 55.803 0.034 0.000 0.936 101 Q CB 1.349 30.099 28.738 0.020 0.000 1.188 101 Q HN 0.695 nan 8.270 nan 0.000 0.420 102 V N -0.080 119.841 119.914 0.012 0.000 2.971 102 V HA 0.533 4.653 4.120 -0.000 0.000 0.309 102 V C -1.187 174.903 176.094 -0.006 0.000 1.130 102 V CA -0.919 61.387 62.300 0.010 0.000 0.964 102 V CB 2.480 34.316 31.823 0.021 0.000 1.029 102 V HN 0.612 nan 8.190 nan 0.000 0.427 103 E N 3.200 123.398 120.200 -0.003 0.000 2.175 103 E HA 0.664 5.014 4.350 -0.000 0.000 0.278 103 E C -0.748 175.842 176.600 -0.017 0.000 0.969 103 E CA -0.366 56.023 56.400 -0.018 0.000 0.796 103 E CB 2.120 31.810 29.700 -0.016 0.000 1.104 103 E HN 0.914 nan 8.360 nan 0.000 0.395 104 K N 1.179 121.554 120.400 -0.042 0.000 2.735 104 K HA 0.285 4.605 4.320 -0.000 0.000 0.295 104 K C -1.049 175.496 176.600 -0.091 0.000 1.052 104 K CA -0.762 55.508 56.287 -0.029 0.000 0.853 104 K CB 0.850 33.374 32.500 0.040 0.000 1.535 104 K HN 0.296 nan 8.250 nan 0.000 0.383 105 H N 0.414 119.494 119.070 0.018 0.000 2.562 105 H HA 0.457 5.013 4.556 -0.001 0.000 0.352 105 H C -0.163 175.170 175.328 0.009 0.000 1.125 105 H CA 0.273 56.328 56.048 0.011 0.000 1.379 105 H CB 1.019 30.781 29.762 0.000 0.000 1.464 105 H HN 0.555 nan 8.280 nan 0.000 0.563 106 I N 0.048 120.676 120.570 0.097 0.000 2.608 106 I HA 0.496 4.665 4.170 -0.000 0.000 0.295 106 I C -0.722 175.346 176.117 -0.082 0.000 1.049 106 I CA -0.978 60.327 61.300 0.007 0.000 1.063 106 I CB 1.961 40.018 38.000 0.094 0.000 1.248 106 I HN 0.278 nan 8.210 nan 0.000 0.424 107 I N 5.861 126.270 120.570 -0.268 0.000 2.441 107 I HA 0.738 4.908 4.170 -0.000 0.000 0.295 107 I C -0.416 175.456 176.117 -0.410 0.000 0.994 107 I CA -1.130 60.025 61.300 -0.242 0.000 1.144 107 I CB 1.852 39.725 38.000 -0.211 0.000 1.314 107 I HN 0.589 nan 8.210 nan 0.000 0.445 108 V N 1.851 121.647 119.914 -0.197 0.000 3.012 108 V HA 0.862 4.982 4.120 -0.000 0.000 0.307 108 V C -0.259 175.842 176.094 0.013 0.000 1.166 108 V CA -0.913 61.290 62.300 -0.162 0.000 0.974 108 V CB 1.600 33.395 31.823 -0.047 0.000 1.040 108 V HN 0.856 nan 8.190 nan 0.000 0.428 109 A N 2.589 125.439 122.820 0.051 0.000 2.347 109 A HA 0.648 4.968 4.320 -0.000 0.000 0.287 109 A C 0.157 177.845 177.584 0.172 0.000 1.199 109 A CA -0.166 51.963 52.037 0.153 0.000 0.851 109 A CB -0.275 18.875 19.000 0.250 0.000 1.118 109 A HN 1.154 nan 8.150 nan 0.000 0.525 110 c N 2.479 121.218 118.600 0.231 0.000 2.365 110 c HA 0.840 5.410 4.570 -0.000 0.000 0.351 110 c C 1.335 175.507 174.090 0.137 0.000 1.240 110 c CA 0.502 56.927 56.329 0.159 0.000 2.062 110 c CB 0.850 43.412 42.510 0.087 0.000 2.387 110 c HN 1.106 nan 8.230 nan 0.000 0.537 111 G N 0.777 109.626 108.800 0.082 0.000 3.418 111 G HA2 0.673 4.633 3.960 -0.000 0.000 0.179 111 G HA3 0.673 4.633 3.960 -0.000 0.000 0.179 111 G C 0.467 175.390 174.900 0.039 0.000 1.212 111 G CA 0.628 45.768 45.100 0.066 0.000 0.935 111 G HN 1.467 nan 8.290 nan 0.000 0.716 112 G N -0.203 108.617 108.800 0.033 0.000 2.582 112 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.300 112 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.300 112 G C 0.151 175.060 174.900 0.016 0.000 1.300 112 G CA 0.997 46.110 45.100 0.022 0.000 0.959 112 G HN 1.387 nan 8.290 nan 0.000 0.548 113 K N 0.027 120.432 120.400 0.009 0.000 2.057 113 K HA 0.090 4.410 4.320 -0.000 0.000 0.383 113 K C -2.520 174.081 176.600 0.002 0.000 1.757 113 K CA -0.419 55.871 56.287 0.004 0.000 1.115 113 K CB -0.179 32.326 32.500 0.008 0.000 1.387 113 K HN 0.691 nan 8.250 nan 0.000 0.454 114 P HA -0.049 nan 4.420 nan 0.000 0.263 114 P C -0.243 177.049 177.300 -0.013 0.000 1.168 114 P CA 0.169 63.262 63.100 -0.011 0.000 0.759 114 P CB 0.559 32.253 31.700 -0.010 0.000 0.782 115 S N 1.928 117.610 115.700 -0.030 0.000 2.519 115 S HA 0.273 4.743 4.470 -0.000 0.000 0.320 115 S C 0.164 174.741 174.600 -0.038 0.000 1.179 115 S CA -0.738 57.438 58.200 -0.040 0.000 1.173 115 S CB -1.097 62.047 63.200 -0.093 0.000 1.224 115 S HN 0.348 nan 8.310 nan 0.000 0.542 116 V N 3.637 123.547 119.914 -0.006 0.000 2.667 116 V HA 0.746 4.866 4.120 -0.000 0.000 0.308 116 V C -2.737 173.375 176.094 0.030 0.000 1.048 116 V CA -3.018 59.287 62.300 0.007 0.000 0.928 116 V CB 0.996 32.828 31.823 0.016 0.000 1.004 116 V HN 0.485 nan 8.190 nan 0.000 0.444 117 P HA 0.176 nan 4.420 nan 0.000 0.265 117 P C 0.475 177.826 177.300 0.085 0.000 1.193 117 P CA 0.303 63.446 63.100 0.072 0.000 0.765 117 P CB 0.768 32.516 31.700 0.079 0.000 0.823 118 V N -0.906 119.077 119.914 0.114 0.000 3.382 118 V HA 0.387 4.506 4.120 -0.000 0.000 0.296 118 V C -0.050 176.166 176.094 0.204 0.000 1.529 118 V CA 0.120 62.494 62.300 0.124 0.000 1.048 118 V CB -0.757 31.127 31.823 0.100 0.000 0.878 118 V HN 0.618 nan 8.190 nan 0.000 0.442 119 H N -0.126 118.991 119.070 0.078 0.000 3.140 119 H HA 0.544 5.100 4.556 -0.000 0.000 0.336 119 H C -2.177 173.226 175.328 0.126 0.000 1.142 119 H CA -0.919 55.184 56.048 0.091 0.000 1.308 119 H CB 1.780 31.576 29.762 0.056 0.000 1.970 119 H HN 0.115 nan 8.280 nan 0.000 0.521 120 F N 4.589 124.159 119.950 -0.634 0.000 2.361 120 F HA 0.244 4.771 4.527 -0.001 0.000 0.364 120 F C 0.541 175.947 175.800 -0.656 0.000 1.120 120 F CA -0.244 57.479 58.000 -0.462 0.000 1.102 120 F CB 0.897 39.745 39.000 -0.254 0.000 1.183 120 F HN 0.733 nan 8.300 nan 0.000 0.476 121 D N 3.576 123.526 120.400 -0.750 0.000 2.197 121 D HA 0.310 4.949 4.640 -0.000 0.000 0.212 121 D C 0.391 176.499 176.300 -0.320 0.000 0.963 121 D CA 1.488 55.238 54.000 -0.417 0.000 0.864 121 D CB 0.485 41.145 40.800 -0.234 0.000 1.009 121 D HN 0.649 nan 8.370 nan 0.000 0.479 122 A N -1.541 120.946 122.820 -0.555 0.000 3.168 122 A HA 0.587 4.907 4.320 -0.000 0.000 0.286 122 A C -1.312 176.085 177.584 -0.312 0.000 1.026 122 A CA 0.113 51.988 52.037 -0.270 0.000 0.563 122 A CB 0.174 19.106 19.000 -0.113 0.000 1.586 122 A HN 0.359 nan 8.150 nan 0.000 0.741 123 S N -1.974 113.680 115.700 -0.077 0.000 2.636 123 S HA 0.911 5.381 4.470 -0.000 0.000 0.268 123 S C -0.834 173.779 174.600 0.021 0.000 1.159 123 S CA 0.030 58.225 58.200 -0.009 0.000 0.815 123 S CB 0.785 64.050 63.200 0.108 0.000 1.130 123 S HN 2.595 nan 8.310 nan 0.000 0.471 124 V N 0.000 119.946 119.914 0.053 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 124 V CA 0.000 62.331 62.300 0.051 0.000 1.235 124 V CB 0.000 31.831 31.823 0.013 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556