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 3ev5_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA XSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF 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 0.000 176.612 176.600 0.019 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 1.859 122.072 120.200 0.021 0.000 2.415 2 E HA 0.025 4.375 4.350 0.001 0.000 0.263 2 E C -0.333 176.287 176.600 0.034 0.000 0.995 2 E CA -0.030 56.386 56.400 0.026 0.000 0.915 2 E CB 0.650 30.365 29.700 0.025 0.000 0.951 2 E HN 0.513 nan 8.360 nan 0.000 0.449 3 T N 1.480 116.057 114.554 0.038 0.000 2.860 3 T HA 0.275 4.625 4.350 0.001 0.000 0.299 3 T C 1.203 175.939 174.700 0.060 0.000 1.045 3 T CA -0.177 61.949 62.100 0.043 0.000 1.071 3 T CB 1.565 70.458 68.868 0.041 0.000 0.985 3 T HN 0.511 nan 8.240 nan 0.000 0.537 4 A N 1.716 124.573 122.820 0.063 0.000 1.933 4 A HA 0.180 4.501 4.320 0.001 0.000 0.218 4 A C 2.629 180.287 177.584 0.122 0.000 1.175 4 A CA 1.704 53.794 52.037 0.089 0.000 0.628 4 A CB -1.456 17.587 19.000 0.070 0.000 0.814 4 A HN 1.241 nan 8.150 nan 0.000 0.444 5 A N -0.211 122.662 122.820 0.089 0.000 1.898 5 A HA 0.214 4.534 4.320 0.001 0.000 0.216 5 A C 2.474 180.150 177.584 0.154 0.000 1.181 5 A CA 1.887 53.984 52.037 0.099 0.000 0.620 5 A CB -0.907 18.121 19.000 0.047 0.000 0.819 5 A HN 1.011 nan 8.150 nan 0.000 0.442 6 A N -0.359 122.526 122.820 0.108 0.000 1.930 6 A HA -0.110 4.210 4.320 0.001 0.000 0.217 6 A C 2.113 179.754 177.584 0.095 0.000 1.175 6 A CA 1.829 53.922 52.037 0.093 0.000 0.627 6 A CB -0.390 18.646 19.000 0.059 0.000 0.815 6 A HN 0.534 nan 8.150 nan 0.000 0.443 7 K N -1.452 119.010 120.400 0.103 0.000 2.097 7 K HA -0.137 4.183 4.320 0.001 0.000 0.205 7 K C 1.765 178.416 176.600 0.085 0.000 1.050 7 K CA 1.477 57.809 56.287 0.076 0.000 0.938 7 K CB -0.306 32.245 32.500 0.085 0.000 0.718 7 K HN 0.413 nan 8.250 nan 0.000 0.442 8 F N 2.291 122.279 119.950 0.064 0.000 2.102 8 F HA -0.169 4.359 4.527 0.001 0.000 0.298 8 F C 1.870 177.719 175.800 0.083 0.000 1.105 8 F CA 1.717 59.798 58.000 0.136 0.000 1.239 8 F CB -0.016 39.069 39.000 0.142 0.000 0.991 8 F HN 0.108 nan 8.300 nan 0.000 0.474 9 E N -0.134 120.180 120.200 0.189 0.000 2.110 9 E HA -0.270 4.081 4.350 0.001 0.000 0.193 9 E C 2.324 178.905 176.600 -0.031 0.000 0.988 9 E CA 1.213 57.667 56.400 0.090 0.000 0.804 9 E CB -0.283 29.502 29.700 0.142 0.000 0.745 9 E HN 0.421 nan 8.360 nan 0.000 0.458 10 R N 0.967 121.439 120.500 -0.046 0.000 2.066 10 R HA -0.141 4.199 4.340 0.001 0.000 0.232 10 R C 2.169 178.378 176.300 -0.152 0.000 1.131 10 R CA 1.479 57.540 56.100 -0.065 0.000 0.955 10 R CB 0.096 30.367 30.300 -0.048 0.000 0.851 10 R HN 0.163 nan 8.270 nan 0.000 0.432 11 Q N -1.425 118.155 119.800 -0.366 0.000 2.269 11 Q HA -0.068 4.272 4.340 0.001 0.000 0.201 11 Q C 1.028 176.335 176.000 -1.156 0.000 0.946 11 Q CA 0.837 56.196 55.803 -0.741 0.000 0.877 11 Q CB 0.427 28.572 28.738 -0.989 0.000 0.963 11 Q HN 0.594 nan 8.270 nan 0.000 0.472 12 H N -1.880 116.843 119.070 -0.579 0.000 3.241 12 H HA 0.254 4.810 4.556 0.001 0.000 0.260 12 H C 0.139 175.268 175.328 -0.330 0.000 1.084 12 H CA 0.018 55.639 56.048 -0.713 0.000 1.203 12 H CB 0.883 29.965 29.762 -1.132 0.000 1.524 12 H HN 0.090 nan 8.280 nan 0.000 0.521 13 M N 1.493 121.048 119.600 -0.076 0.000 2.180 13 M HA 0.217 4.697 4.480 0.001 0.000 0.350 13 M C -0.627 175.748 176.300 0.124 0.000 1.125 13 M CA -0.233 55.101 55.300 0.057 0.000 1.031 13 M CB 1.460 34.110 32.600 0.082 0.000 1.623 13 M HN -0.005 nan 8.290 nan 0.000 0.451 14 D N 0.934 121.414 120.400 0.135 0.000 2.586 14 D HA 0.302 4.942 4.640 0.001 0.000 0.254 14 D C 0.091 176.512 176.300 0.202 0.000 1.248 14 D CA 0.016 54.102 54.000 0.144 0.000 0.843 14 D CB 0.816 41.703 40.800 0.146 0.000 1.332 14 D HN 0.417 nan 8.370 nan 0.000 0.523 15 S N -0.402 115.377 115.700 0.132 0.000 2.522 15 S HA -0.101 4.370 4.470 0.001 0.000 0.227 15 S C 2.086 176.739 174.600 0.088 0.000 0.986 15 S CA 0.743 59.014 58.200 0.118 0.000 0.929 15 S CB 0.030 63.283 63.200 0.087 0.000 0.769 15 S HN 0.592 nan 8.310 nan 0.000 0.529 16 S N 1.965 117.709 115.700 0.073 0.000 2.359 16 S HA -0.116 4.355 4.470 0.001 0.000 0.224 16 S C 1.216 175.824 174.600 0.013 0.000 1.035 16 S CA 1.246 59.468 58.200 0.036 0.000 1.018 16 S CB -1.011 62.204 63.200 0.025 0.000 0.876 16 S HN 0.611 nan 8.310 nan 0.000 0.448 17 T N -0.497 114.056 114.554 -0.001 0.000 2.950 17 T HA 0.647 4.998 4.350 0.001 0.000 0.288 17 T C 0.766 175.389 174.700 -0.129 0.000 1.035 17 T CA -0.263 61.779 62.100 -0.095 0.000 1.028 17 T CB 1.826 70.583 68.868 -0.185 0.000 1.109 17 T HN 0.276 nan 8.240 nan 0.000 0.514 18 S N -0.555 115.054 115.700 -0.153 0.000 2.535 18 S HA 0.596 5.066 4.470 0.001 0.000 0.214 18 S C 0.572 175.046 174.600 -0.210 0.000 0.980 18 S CA -0.110 58.027 58.200 -0.105 0.000 0.907 18 S CB -0.276 62.892 63.200 -0.053 0.000 0.790 18 S HN 1.372 nan 8.310 nan 0.000 0.510 19 A N 0.300 122.857 122.820 -0.439 0.000 2.586 19 A HA 0.816 5.136 4.320 0.001 0.000 0.291 19 A C -0.245 176.928 177.584 -0.686 0.000 1.062 19 A CA -0.521 51.217 52.037 -0.498 0.000 0.666 19 A CB 0.231 19.092 19.000 -0.232 0.000 1.281 19 A HN 0.792 nan 8.150 nan 0.000 0.421 23 S N -0.322 115.411 115.700 0.055 0.000 2.593 23 S HA 0.149 4.619 4.470 0.001 0.000 0.217 23 S C 0.748 175.403 174.600 0.092 0.000 0.966 23 S CA 0.895 59.138 58.200 0.071 0.000 0.914 23 S CB -0.840 62.391 63.200 0.051 0.000 0.776 23 S HN 0.702 nan 8.310 nan 0.000 0.523 24 N N 0.022 118.774 118.700 0.087 0.000 2.230 24 N HA 0.175 4.915 4.740 0.001 0.000 0.202 24 N C 0.848 176.397 175.510 0.066 0.000 1.119 24 N CA -0.361 52.730 53.050 0.069 0.000 0.851 24 N CB -0.276 38.233 38.487 0.038 0.000 0.990 24 N HN 0.463 nan 8.380 nan 0.000 0.497 25 Y N 0.304 120.590 120.300 -0.023 0.000 2.053 25 Y HA -0.335 4.216 4.550 0.001 0.000 0.277 25 Y C 2.068 177.915 175.900 -0.087 0.000 1.159 25 Y CA 1.911 59.974 58.100 -0.063 0.000 1.125 25 Y CB -0.624 37.801 38.460 -0.059 0.000 0.969 25 Y HN 0.165 nan 8.280 nan 0.000 0.492 26 c N 1.037 119.641 118.600 0.007 0.000 2.425 26 c HA -0.186 4.384 4.570 0.001 0.000 0.277 26 c C 2.489 176.469 174.090 -0.183 0.000 1.280 26 c CA 1.291 57.552 56.329 -0.113 0.000 1.744 26 c CB -1.417 41.137 42.510 0.073 0.000 1.989 26 c HN 0.645 nan 8.230 nan 0.000 0.491 27 N N 0.432 119.125 118.700 -0.013 0.000 2.166 27 N HA -0.163 4.577 4.740 0.001 0.000 0.186 27 N C 1.809 177.287 175.510 -0.053 0.000 1.019 27 N CA 1.115 54.199 53.050 0.058 0.000 0.856 27 N CB -0.552 37.992 38.487 0.094 0.000 0.993 27 N HN 0.692 nan 8.380 nan 0.000 0.426 28 Q N -0.457 119.258 119.800 -0.142 0.000 2.096 28 Q HA 0.059 4.399 4.340 0.001 0.000 0.197 28 Q C 1.737 177.574 176.000 -0.273 0.000 0.964 28 Q CA 0.674 56.370 55.803 -0.179 0.000 0.838 28 Q CB 0.161 28.788 28.738 -0.185 0.000 0.906 28 Q HN 0.159 nan 8.270 nan 0.000 0.444 29 M N -0.170 119.150 119.600 -0.466 0.000 2.156 29 M HA -0.099 4.382 4.480 0.001 0.000 0.264 29 M C 2.067 178.176 176.300 -0.318 0.000 1.067 29 M CA 1.131 56.077 55.300 -0.590 0.000 1.131 29 M CB -0.592 31.282 32.600 -1.209 0.000 1.368 29 M HN 0.329 nan 8.290 nan 0.000 0.416 30 M N -0.279 119.172 119.600 -0.249 0.000 2.279 30 M HA -0.165 4.315 4.480 0.001 0.000 0.264 30 M C 2.021 178.273 176.300 -0.079 0.000 1.062 30 M CA 1.362 56.562 55.300 -0.167 0.000 1.099 30 M CB -1.145 31.168 32.600 -0.478 0.000 1.394 30 M HN 0.277 nan 8.290 nan 0.000 0.426 31 K N -0.514 119.841 120.400 -0.074 0.000 2.076 31 K HA -0.061 4.259 4.320 0.001 0.000 0.204 31 K C 2.216 178.788 176.600 -0.046 0.000 1.051 31 K CA 1.278 57.549 56.287 -0.027 0.000 0.949 31 K CB 0.005 32.494 32.500 -0.018 0.000 0.726 31 K HN 0.110 nan 8.250 nan 0.000 0.443 32 S N 0.363 116.010 115.700 -0.089 0.000 2.442 32 S HA -0.030 4.440 4.470 0.001 0.000 0.236 32 S C 1.371 175.931 174.600 -0.067 0.000 1.007 32 S CA 0.796 58.942 58.200 -0.089 0.000 0.965 32 S CB -0.032 63.084 63.200 -0.139 0.000 0.773 32 S HN 0.253 nan 8.310 nan 0.000 0.504 33 R N 1.305 121.772 120.500 -0.055 0.000 2.427 33 R HA 0.286 4.627 4.340 0.001 0.000 0.262 33 R C 0.037 176.322 176.300 -0.025 0.000 0.943 33 R CA -0.056 56.028 56.100 -0.026 0.000 1.081 33 R CB -0.879 29.438 30.300 0.028 0.000 1.166 33 R HN 0.353 nan 8.270 nan 0.000 0.534 34 N N 0.525 119.215 118.700 -0.017 0.000 2.741 34 N HA -0.178 4.562 4.740 0.001 0.000 0.250 34 N C 0.255 175.766 175.510 0.001 0.000 1.115 34 N CA 0.643 53.692 53.050 -0.003 0.000 0.724 34 N CB -1.571 36.913 38.487 -0.004 0.000 1.090 34 N HN 0.313 nan 8.380 nan 0.000 0.558 35 L N -0.313 120.908 121.223 -0.003 0.000 2.611 35 L HA 0.126 4.467 4.340 0.001 0.000 0.229 35 L C 1.480 178.388 176.870 0.063 0.000 1.137 35 L CA 1.142 55.982 54.840 -0.001 0.000 0.901 35 L CB -0.012 42.017 42.059 -0.051 0.000 1.098 35 L HN 0.317 nan 8.230 nan 0.000 0.456 36 T N -5.193 109.418 114.554 0.094 0.000 3.209 36 T HA 0.075 4.426 4.350 0.001 0.000 0.295 36 T C 1.361 176.191 174.700 0.218 0.000 0.977 36 T CA -0.394 61.813 62.100 0.180 0.000 0.922 36 T CB 0.213 69.207 68.868 0.210 0.000 1.152 36 T HN 0.281 nan 8.240 nan 0.000 0.527 37 K N 1.356 121.838 120.400 0.137 0.000 2.062 37 K HA 0.006 4.326 4.320 0.001 0.000 0.205 37 K C 1.162 177.870 176.600 0.181 0.000 1.051 37 K CA 1.504 57.878 56.287 0.145 0.000 0.941 37 K CB -0.004 32.540 32.500 0.074 0.000 0.719 37 K HN 0.136 nan 8.250 nan 0.000 0.440 38 D N 0.582 121.011 120.400 0.047 0.000 2.431 38 D HA 0.075 4.715 4.640 0.001 0.000 0.227 38 D C 0.302 176.301 176.300 -0.502 0.000 1.030 38 D CA 0.403 54.346 54.000 -0.096 0.000 0.897 38 D CB 0.585 41.340 40.800 -0.074 0.000 1.058 38 D HN 0.338 nan 8.370 nan 0.000 0.500 39 R N -0.875 119.392 120.500 -0.389 0.000 2.692 39 R HA 0.487 4.827 4.340 0.001 0.000 0.269 39 R C -1.312 174.925 176.300 -0.104 0.000 1.030 39 R CA -0.720 55.083 56.100 -0.494 0.000 0.882 39 R CB 0.514 30.627 30.300 -0.313 0.000 1.250 39 R HN -0.188 nan 8.270 nan 0.000 0.465 40 c N 1.862 120.464 118.600 0.004 0.000 2.555 40 c HA 0.251 4.822 4.570 0.001 0.000 0.385 40 c C 0.534 174.694 174.090 0.117 0.000 1.296 40 c CA -0.377 56.039 56.329 0.144 0.000 1.757 40 c CB -0.222 42.346 42.510 0.096 0.000 2.445 40 c HN 0.686 nan 8.230 nan 0.000 0.571 41 K N 4.551 125.055 120.400 0.174 0.000 2.378 41 K HA 0.094 4.414 4.320 0.001 0.000 0.288 41 K C -1.551 175.177 176.600 0.214 0.000 1.057 41 K CA -0.892 55.468 56.287 0.121 0.000 0.971 41 K CB 0.738 33.271 32.500 0.055 0.000 0.975 41 K HN 0.372 nan 8.250 nan 0.000 0.475 42 P HA -0.183 nan 4.420 nan 0.000 0.214 42 P C -0.410 176.997 177.300 0.178 0.000 1.163 42 P CA 0.833 64.007 63.100 0.122 0.000 0.889 42 P CB 0.244 31.978 31.700 0.056 0.000 0.790 43 V N -1.032 118.948 119.914 0.111 0.000 2.656 43 V HA 0.561 4.682 4.120 0.001 0.000 0.307 43 V C -0.473 175.615 176.094 -0.010 0.000 1.051 43 V CA -0.564 61.780 62.300 0.072 0.000 0.893 43 V CB 1.734 33.587 31.823 0.051 0.000 0.999 43 V HN -0.008 nan 8.190 nan 0.000 0.426 44 N N 1.044 119.692 118.700 -0.087 0.000 2.504 44 N HA 0.615 5.356 4.740 0.001 0.000 0.268 44 N C -1.340 173.953 175.510 -0.362 0.000 1.184 44 N CA -0.290 52.599 53.050 -0.267 0.000 0.875 44 N CB 2.524 40.757 38.487 -0.424 0.000 1.630 44 N HN 0.659 nan 8.380 nan 0.000 0.486 45 T N 1.897 116.121 114.554 -0.551 0.000 2.841 45 T HA 0.550 4.901 4.350 0.001 0.000 0.283 45 T C -1.212 173.035 174.700 -0.755 0.000 1.000 45 T CA -0.219 61.517 62.100 -0.607 0.000 0.977 45 T CB 0.344 68.703 68.868 -0.848 0.000 0.979 45 T HN 0.245 nan 8.240 nan 0.000 0.446 46 F N 1.677 121.448 119.950 -0.300 0.000 2.458 46 F HA 0.584 5.111 4.527 0.001 0.000 0.336 46 F C 0.011 175.534 175.800 -0.461 0.000 1.114 46 F CA -0.988 56.828 58.000 -0.307 0.000 0.987 46 F CB 1.523 40.444 39.000 -0.132 0.000 1.130 46 F HN 0.184 nan 8.300 nan 0.000 0.458 47 V N 3.847 123.647 119.914 -0.190 0.000 2.394 47 V HA 0.205 4.326 4.120 0.001 0.000 0.282 47 V C 0.423 176.395 176.094 -0.203 0.000 1.031 47 V CA -0.639 61.552 62.300 -0.182 0.000 0.881 47 V CB 1.173 33.017 31.823 0.036 0.000 0.982 47 V HN 0.743 nan 8.190 nan 0.000 0.451 48 H N 1.345 120.464 119.070 0.081 0.000 2.539 48 H HA 0.262 4.818 4.556 0.001 0.000 0.269 48 H C 0.713 176.070 175.328 0.048 0.000 0.980 48 H CA -0.094 55.984 56.048 0.051 0.000 1.152 48 H CB 0.554 30.318 29.762 0.004 0.000 1.407 48 H HN 0.600 nan 8.280 nan 0.000 0.564 49 E N 1.278 121.559 120.200 0.135 0.000 2.376 49 E HA 0.097 4.447 4.350 0.001 0.000 0.254 49 E C 0.715 177.374 176.600 0.098 0.000 1.213 49 E CA -0.242 56.221 56.400 0.105 0.000 0.945 49 E CB 0.876 30.630 29.700 0.089 0.000 1.057 49 E HN 0.219 nan 8.360 nan 0.000 0.479 50 S N -0.008 115.739 115.700 0.079 0.000 2.593 50 S HA 0.016 4.486 4.470 0.001 0.000 0.269 50 S C 1.118 175.766 174.600 0.079 0.000 1.334 50 S CA -0.633 57.610 58.200 0.071 0.000 1.015 50 S CB 0.636 63.868 63.200 0.054 0.000 0.912 50 S HN 0.470 nan 8.310 nan 0.000 0.541 51 L N 2.321 123.592 121.223 0.079 0.000 2.079 51 L HA 0.025 4.366 4.340 0.001 0.000 0.210 51 L C 2.602 179.510 176.870 0.062 0.000 1.081 51 L CA 2.355 57.247 54.840 0.087 0.000 0.752 51 L CB -1.587 40.521 42.059 0.082 0.000 0.896 51 L HN 0.964 nan 8.230 nan 0.000 0.433 52 A N -0.895 121.952 122.820 0.046 0.000 1.908 52 A HA -0.235 4.086 4.320 0.001 0.000 0.218 52 A C 2.015 179.614 177.584 0.025 0.000 1.181 52 A CA 1.977 54.032 52.037 0.030 0.000 0.627 52 A CB -0.822 18.194 19.000 0.027 0.000 0.818 52 A HN 0.505 nan 8.150 nan 0.000 0.445 53 D N -0.557 119.865 120.400 0.037 0.000 2.144 53 D HA -0.069 4.572 4.640 0.001 0.000 0.200 53 D C 2.021 178.340 176.300 0.031 0.000 0.978 53 D CA 1.269 55.290 54.000 0.035 0.000 0.833 53 D CB -0.232 40.596 40.800 0.048 0.000 0.961 53 D HN 0.227 nan 8.370 nan 0.000 0.470 54 V N 0.606 120.552 119.914 0.053 0.000 2.379 54 V HA -0.185 3.936 4.120 0.001 0.000 0.245 54 V C 2.332 178.417 176.094 -0.015 0.000 1.044 54 V CA 1.335 63.672 62.300 0.062 0.000 1.036 54 V CB -0.447 31.474 31.823 0.162 0.000 0.664 54 V HN 0.180 nan 8.190 nan 0.000 0.453 55 Q N -0.027 119.759 119.800 -0.024 0.000 2.224 55 Q HA -0.100 4.240 4.340 0.001 0.000 0.203 55 Q C 2.331 178.268 176.000 -0.105 0.000 0.970 55 Q CA 1.453 57.207 55.803 -0.082 0.000 0.865 55 Q CB -0.341 28.370 28.738 -0.046 0.000 0.922 55 Q HN 0.670 nan 8.270 nan 0.000 0.445 56 A N 0.323 123.102 122.820 -0.069 0.000 2.067 56 A HA -0.090 4.230 4.320 0.001 0.000 0.219 56 A C 2.193 179.695 177.584 -0.137 0.000 1.158 56 A CA 0.779 52.769 52.037 -0.077 0.000 0.661 56 A CB -0.356 18.625 19.000 -0.032 0.000 0.801 56 A HN 0.202 nan 8.150 nan 0.000 0.452 57 V N -0.863 118.964 119.914 -0.145 0.000 2.594 57 V HA -0.306 3.814 4.120 0.001 0.000 0.253 57 V C 2.276 178.195 176.094 -0.292 0.000 1.069 57 V CA 1.819 64.010 62.300 -0.181 0.000 1.082 57 V CB -1.143 30.612 31.823 -0.114 0.000 0.680 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N 0.756 119.119 118.600 -0.396 0.000 2.466 58 c HA -0.010 4.560 4.570 0.001 0.000 0.283 58 c C 2.370 175.980 174.090 -0.800 0.000 1.472 58 c CA 1.010 56.882 56.329 -0.762 0.000 1.765 58 c CB -1.623 40.534 42.510 -0.589 0.000 1.724 58 c HN 0.733 nan 8.230 nan 0.000 0.560 59 S N -1.615 113.835 115.700 -0.417 0.000 2.663 59 S HA 0.230 4.700 4.470 0.001 0.000 0.243 59 S C 0.339 174.834 174.600 -0.174 0.000 1.009 59 S CA -0.407 57.652 58.200 -0.235 0.000 0.988 59 S CB 0.036 63.170 63.200 -0.111 0.000 0.896 59 S HN 0.693 nan 8.310 nan 0.000 0.502 60 Q N 1.450 121.087 119.800 -0.272 0.000 3.065 60 Q HA 0.394 4.734 4.340 0.001 0.000 0.207 60 Q C -0.337 175.540 176.000 -0.204 0.000 1.165 60 Q CA -0.765 54.705 55.803 -0.555 0.000 0.371 60 Q CB 0.241 28.380 28.738 -0.998 0.000 5.665 60 Q HN 0.234 nan 8.270 nan 0.000 0.313 61 K N 2.542 122.783 120.400 -0.265 0.000 2.315 61 K HA 0.046 4.367 4.320 0.001 0.000 0.291 61 K C -0.611 176.013 176.600 0.039 0.000 1.074 61 K CA 0.048 56.377 56.287 0.070 0.000 0.936 61 K CB 0.018 32.602 32.500 0.140 0.000 1.049 61 K HN 0.362 nan 8.250 nan 0.000 0.471 62 N N 4.035 122.737 118.700 0.003 0.000 2.431 62 N HA 0.058 4.798 4.740 0.001 0.000 0.265 62 N C -0.627 174.752 175.510 -0.218 0.000 1.184 62 N CA -0.298 52.574 53.050 -0.297 0.000 0.943 62 N CB 0.632 39.001 38.487 -0.197 0.000 1.080 62 N HN 0.317 nan 8.380 nan 0.000 0.477 63 V N 0.488 120.230 119.914 -0.288 0.000 3.160 63 V HA 0.847 4.968 4.120 0.001 0.000 0.310 63 V C -0.166 175.815 176.094 -0.189 0.000 1.181 63 V CA -1.197 60.996 62.300 -0.178 0.000 1.047 63 V CB 1.032 32.777 31.823 -0.131 0.000 1.068 63 V HN 0.636 nan 8.190 nan 0.000 0.441 64 A N 0.293 123.039 122.820 -0.125 0.000 2.322 64 A HA 0.679 5.000 4.320 0.001 0.000 0.269 64 A C 0.294 177.823 177.584 -0.093 0.000 1.094 64 A CA -0.209 51.765 52.037 -0.105 0.000 0.807 64 A CB 0.258 19.215 19.000 -0.072 0.000 1.047 64 A HN 1.173 nan 8.150 nan 0.000 0.487 65 c N 0.724 119.277 118.600 -0.079 0.000 2.422 65 c HA 0.327 4.897 4.570 0.001 0.000 0.364 65 c C 2.190 176.259 174.090 -0.035 0.000 1.251 65 c CA -0.485 55.812 56.329 -0.053 0.000 2.441 65 c CB 0.787 43.270 42.510 -0.045 0.000 2.393 65 c HN 1.102 nan 8.230 nan 0.000 0.606 66 K N 1.348 121.741 120.400 -0.012 0.000 2.103 66 K HA -0.177 4.144 4.320 0.001 0.000 0.207 66 K C 1.541 178.133 176.600 -0.013 0.000 1.048 66 K CA 2.213 58.498 56.287 -0.003 0.000 0.930 66 K CB -0.165 32.350 32.500 0.026 0.000 0.716 66 K HN 0.832 nan 8.250 nan 0.000 0.444 67 N N -0.870 117.814 118.700 -0.026 0.000 2.467 67 N HA -0.009 4.732 4.740 0.001 0.000 0.184 67 N C 1.038 176.528 175.510 -0.034 0.000 1.106 67 N CA 1.199 54.227 53.050 -0.035 0.000 0.892 67 N CB 0.433 38.885 38.487 -0.059 0.000 0.969 67 N HN 0.345 nan 8.380 nan 0.000 0.454 68 G N -1.023 107.756 108.800 -0.035 0.000 2.201 68 G HA2 -0.254 3.707 3.960 0.001 0.000 0.212 68 G HA3 -0.254 3.707 3.960 0.001 0.000 0.212 68 G C -0.268 174.609 174.900 -0.039 0.000 0.994 68 G CA -0.085 44.995 45.100 -0.034 0.000 0.644 68 G HN 0.458 nan 8.290 nan 0.000 0.508 69 Q N 0.485 120.259 119.800 -0.044 0.000 2.394 69 Q HA 0.465 4.805 4.340 0.001 0.000 0.248 69 Q C 1.495 177.461 176.000 -0.058 0.000 0.992 69 Q CA 0.752 56.529 55.803 -0.043 0.000 0.888 69 Q CB 0.650 29.362 28.738 -0.043 0.000 1.257 69 Q HN 0.430 nan 8.270 nan 0.000 0.462 70 T N -2.548 111.974 114.554 -0.054 0.000 3.145 70 T HA 0.032 4.382 4.350 0.001 0.000 0.255 70 T C 0.483 175.112 174.700 -0.119 0.000 1.039 70 T CA -0.310 61.740 62.100 -0.083 0.000 0.928 70 T CB -0.107 68.726 68.868 -0.058 0.000 1.029 70 T HN 0.612 nan 8.240 nan 0.000 0.554 71 N N 0.469 119.120 118.700 -0.082 0.000 2.327 71 N HA 0.130 4.870 4.740 0.001 0.000 0.231 71 N C -0.489 174.931 175.510 -0.149 0.000 1.130 71 N CA -0.463 52.565 53.050 -0.038 0.000 0.845 71 N CB -0.698 37.852 38.487 0.106 0.000 1.073 71 N HN 0.274 nan 8.380 nan 0.000 0.496 72 c N 0.848 119.256 118.600 -0.320 0.000 2.365 72 c HA 0.547 5.117 4.570 0.001 0.000 0.351 72 c C -0.661 173.085 174.090 -0.575 0.000 1.240 72 c CA -0.378 55.781 56.329 -0.283 0.000 2.062 72 c CB -0.506 41.902 42.510 -0.171 0.000 2.387 72 c HN 0.399 nan 8.230 nan 0.000 0.537 73 Y N 1.245 121.471 120.300 -0.123 0.000 2.442 73 Y HA 0.448 4.999 4.550 0.001 0.000 0.344 73 Y C 0.053 175.862 175.900 -0.152 0.000 0.976 73 Y CA -0.427 57.594 58.100 -0.132 0.000 1.040 73 Y CB 1.067 39.438 38.460 -0.148 0.000 1.228 73 Y HN 0.571 nan 8.280 nan 0.000 0.451 74 Q N 2.342 122.133 119.800 -0.015 0.000 2.271 74 Q HA 0.428 4.768 4.340 0.001 0.000 0.258 74 Q C -0.510 175.464 176.000 -0.043 0.000 0.936 74 Q CA -0.751 55.028 55.803 -0.040 0.000 0.909 74 Q CB 1.406 30.114 28.738 -0.049 0.000 1.253 74 Q HN 0.841 nan 8.270 nan 0.000 0.440 75 S N 3.243 118.948 115.700 0.008 0.000 2.549 75 S HA 0.061 4.531 4.470 0.001 0.000 0.283 75 S C 0.519 175.241 174.600 0.203 0.000 1.320 75 S CA -0.379 57.840 58.200 0.032 0.000 1.058 75 S CB 0.338 63.585 63.200 0.079 0.000 0.882 75 S HN 0.626 nan 8.310 nan 0.000 0.498 76 Y N 2.363 122.749 120.300 0.143 0.000 2.242 76 Y HA 0.062 4.613 4.550 0.001 0.000 0.291 76 Y C 1.654 177.701 175.900 0.245 0.000 1.137 76 Y CA 0.183 58.373 58.100 0.150 0.000 1.181 76 Y CB -0.806 37.707 38.460 0.089 0.000 0.989 76 Y HN 0.593 nan 8.280 nan 0.000 0.527 77 S N -0.405 115.489 115.700 0.323 0.000 2.654 77 S HA 0.361 4.832 4.470 0.001 0.000 0.283 77 S C 0.205 174.761 174.600 -0.073 0.000 1.180 77 S CA -0.716 57.565 58.200 0.135 0.000 1.021 77 S CB 1.303 64.559 63.200 0.093 0.000 1.018 77 S HN 0.294 nan 8.310 nan 0.000 0.532 78 T N 0.169 114.553 114.554 -0.284 0.000 2.913 78 T HA 0.585 4.935 4.350 0.001 0.000 0.297 78 T C -0.231 174.401 174.700 -0.113 0.000 1.029 78 T CA -0.521 61.357 62.100 -0.370 0.000 1.104 78 T CB 0.005 68.676 68.868 -0.328 0.000 0.964 78 T HN 0.464 nan 8.240 nan 0.000 0.532 79 M N 2.014 121.582 119.600 -0.054 0.000 2.535 79 M HA 0.365 4.845 4.480 0.001 0.000 0.314 79 M C 0.238 176.560 176.300 0.037 0.000 1.153 79 M CA -0.915 54.395 55.300 0.017 0.000 0.924 79 M CB 2.494 35.129 32.600 0.057 0.000 1.710 79 M HN 0.745 nan 8.290 nan 0.000 0.451 80 S N 3.585 119.322 115.700 0.062 0.000 2.443 80 S HA 0.495 4.965 4.470 0.001 0.000 0.284 80 S C -0.596 174.075 174.600 0.119 0.000 1.206 80 S CA -0.546 57.715 58.200 0.101 0.000 1.074 80 S CB -0.575 62.700 63.200 0.124 0.000 0.963 80 S HN 0.541 nan 8.310 nan 0.000 0.501 81 I N 1.941 122.566 120.570 0.092 0.000 3.042 81 I HA 0.741 4.912 4.170 0.001 0.000 0.310 81 I C -0.713 175.434 176.117 0.049 0.000 1.117 81 I CA -0.803 60.492 61.300 -0.008 0.000 1.003 81 I CB 2.520 40.525 38.000 0.007 0.000 1.228 81 I HN 0.292 nan 8.210 nan 0.000 0.443 82 T N 1.541 116.098 114.554 0.004 0.000 2.879 82 T HA 0.363 4.714 4.350 0.001 0.000 0.290 82 T C -1.226 173.533 174.700 0.098 0.000 0.993 82 T CA -0.425 61.742 62.100 0.112 0.000 0.975 82 T CB 1.180 70.176 68.868 0.215 0.000 0.981 82 T HN 0.515 nan 8.240 nan 0.000 0.439 83 D N 1.995 122.444 120.400 0.082 0.000 2.232 83 D HA 0.372 5.012 4.640 0.001 0.000 0.242 83 D C -0.498 175.868 176.300 0.109 0.000 1.093 83 D CA -0.172 53.862 54.000 0.056 0.000 0.845 83 D CB 1.210 42.039 40.800 0.049 0.000 1.124 83 D HN 0.489 nan 8.370 nan 0.000 0.467 84 c N 3.165 121.821 118.600 0.093 0.000 2.298 84 c HA 0.571 5.141 4.570 0.001 0.000 0.323 84 c C 0.496 174.692 174.090 0.177 0.000 1.284 84 c CA -0.784 55.627 56.329 0.137 0.000 1.577 84 c CB 0.338 42.874 42.510 0.044 0.000 2.249 84 c HN 0.500 nan 8.230 nan 0.000 0.497 85 R N 2.016 122.673 120.500 0.262 0.000 2.574 85 R HA 0.311 4.651 4.340 0.001 0.000 0.288 85 R C -0.503 175.931 176.300 0.224 0.000 1.004 85 R CA -0.340 55.899 56.100 0.231 0.000 0.895 85 R CB 1.218 31.590 30.300 0.120 0.000 1.191 85 R HN 0.900 nan 8.270 nan 0.000 0.444 86 E N 2.216 122.479 120.200 0.104 0.000 2.414 86 E HA -0.006 4.344 4.350 0.001 0.000 0.263 86 E C -0.360 176.178 176.600 -0.103 0.000 1.000 86 E CA 0.120 56.391 56.400 -0.216 0.000 0.914 86 E CB 0.752 30.289 29.700 -0.272 0.000 0.948 86 E HN 0.619 nan 8.360 nan 0.000 0.444 87 T N 0.909 115.384 114.554 -0.131 0.000 2.828 87 T HA 0.260 4.610 4.350 0.001 0.000 0.290 87 T C 1.218 175.883 174.700 -0.058 0.000 1.019 87 T CA -0.364 61.700 62.100 -0.061 0.000 1.031 87 T CB 1.488 70.328 68.868 -0.047 0.000 1.001 87 T HN 0.508 nan 8.240 nan 0.000 0.531 88 G N -0.095 108.687 108.800 -0.031 0.000 2.534 88 G HA2 -0.041 3.919 3.960 0.001 0.000 0.217 88 G HA3 -0.041 3.919 3.960 0.001 0.000 0.217 88 G C 1.450 176.334 174.900 -0.025 0.000 1.128 88 G CA 0.500 45.586 45.100 -0.024 0.000 0.784 88 G HN 0.898 nan 8.290 nan 0.000 0.542 89 S N -0.751 114.932 115.700 -0.030 0.000 2.535 89 S HA 0.272 4.743 4.470 0.001 0.000 0.214 89 S C 1.111 175.690 174.600 -0.036 0.000 0.980 89 S CA 0.230 58.415 58.200 -0.026 0.000 0.907 89 S CB 0.211 63.399 63.200 -0.019 0.000 0.790 89 S HN 0.153 nan 8.310 nan 0.000 0.510 90 S N 1.966 117.631 115.700 -0.059 0.000 2.533 90 S HA 0.336 4.807 4.470 0.001 0.000 0.282 90 S C -0.448 174.125 174.600 -0.045 0.000 1.304 90 S CA -0.295 57.859 58.200 -0.078 0.000 1.063 90 S CB 0.272 63.375 63.200 -0.161 0.000 0.881 90 S HN 0.558 nan 8.310 nan 0.000 0.493 91 K N 3.870 124.256 120.400 -0.023 0.000 2.535 91 K HA 0.218 4.538 4.320 0.001 0.000 0.250 91 K C -1.518 175.108 176.600 0.043 0.000 0.948 91 K CA -0.794 55.504 56.287 0.018 0.000 0.796 91 K CB 1.042 33.547 32.500 0.008 0.000 1.216 91 K HN 0.705 nan 8.250 nan 0.000 0.432 92 Y N 5.648 125.930 120.300 -0.031 0.000 2.597 92 Y HA 0.076 4.626 4.550 0.001 0.000 0.336 92 Y C -1.295 174.599 175.900 -0.011 0.000 1.216 92 Y CA -0.910 57.180 58.100 -0.016 0.000 1.463 92 Y CB 0.868 39.322 38.460 -0.010 0.000 1.303 92 Y HN 0.572 nan 8.280 nan 0.000 0.576 93 P HA -0.024 nan 4.420 nan 0.000 0.241 93 P C -0.984 176.125 177.300 -0.319 0.000 1.191 93 P CA 0.693 63.272 63.100 -0.868 0.000 0.771 93 P CB 0.114 31.384 31.700 -0.717 0.000 0.929 94 N N 0.249 118.849 118.700 -0.166 0.000 2.767 94 N HA 0.173 4.913 4.740 0.001 0.000 0.238 94 N C -0.488 175.003 175.510 -0.032 0.000 1.083 94 N CA -0.393 52.613 53.050 -0.074 0.000 0.964 94 N CB -0.018 38.432 38.487 -0.062 0.000 1.252 94 N HN 0.069 nan 8.380 nan 0.000 0.512 95 c N 1.699 120.305 118.600 0.011 0.000 2.585 95 c HA 0.653 5.224 4.570 0.001 0.000 0.406 95 c C 0.946 175.008 174.090 -0.048 0.000 1.312 95 c CA -0.821 55.498 56.329 -0.016 0.000 1.924 95 c CB -0.935 41.644 42.510 0.115 0.000 2.578 95 c HN 0.637 nan 8.230 nan 0.000 0.580 96 A N 3.330 126.021 122.820 -0.214 0.000 2.330 96 A HA 0.816 5.137 4.320 0.001 0.000 0.313 96 A C -1.301 176.098 177.584 -0.307 0.000 1.124 96 A CA -0.347 51.612 52.037 -0.130 0.000 0.774 96 A CB 0.598 19.555 19.000 -0.072 0.000 1.198 96 A HN 0.823 nan 8.150 nan 0.000 0.465 97 Y N 0.716 121.037 120.300 0.035 0.000 2.536 97 Y HA 0.556 5.106 4.550 0.001 0.000 0.347 97 Y C 0.301 176.231 175.900 0.051 0.000 1.000 97 Y CA -0.729 57.398 58.100 0.045 0.000 1.051 97 Y CB 2.128 40.623 38.460 0.058 0.000 1.259 97 Y HN 0.626 nan 8.280 nan 0.000 0.468 98 K N 1.164 121.699 120.400 0.225 0.000 2.159 98 K HA 0.460 4.781 4.320 0.001 0.000 0.266 98 K C -1.147 175.557 176.600 0.172 0.000 0.975 98 K CA -0.376 56.002 56.287 0.153 0.000 0.865 98 K CB 1.161 33.721 32.500 0.100 0.000 1.087 98 K HN 0.739 nan 8.250 nan 0.000 0.446 99 T N 2.677 117.320 114.554 0.149 0.000 2.767 99 T HA 0.266 4.616 4.350 0.001 0.000 0.288 99 T C -0.747 174.012 174.700 0.098 0.000 0.963 99 T CA -0.244 61.948 62.100 0.153 0.000 1.019 99 T CB 1.191 70.161 68.868 0.171 0.000 0.923 99 T HN 0.465 nan 8.240 nan 0.000 0.468 100 T N 4.420 119.029 114.554 0.091 0.000 2.890 100 T HA 0.316 4.666 4.350 0.001 0.000 0.295 100 T C -0.247 174.481 174.700 0.047 0.000 0.993 100 T CA -0.796 61.340 62.100 0.060 0.000 0.979 100 T CB 1.304 70.208 68.868 0.060 0.000 0.967 100 T HN 0.494 nan 8.240 nan 0.000 0.441 101 Q N 1.552 121.365 119.800 0.021 0.000 2.299 101 Q HA 0.745 5.085 4.340 0.001 0.000 0.246 101 Q C -0.352 175.663 176.000 0.025 0.000 0.935 101 Q CA -0.678 55.132 55.803 0.012 0.000 0.887 101 Q CB 1.473 30.197 28.738 -0.024 0.000 1.223 101 Q HN 0.816 nan 8.270 nan 0.000 0.439 102 A N 2.586 125.428 122.820 0.036 0.000 2.610 102 A HA 0.523 4.844 4.320 0.001 0.000 0.291 102 A C -1.534 176.072 177.584 0.036 0.000 1.086 102 A CA -0.896 51.162 52.037 0.035 0.000 0.677 102 A CB 1.543 20.569 19.000 0.043 0.000 1.278 102 A HN 0.737 nan 8.150 nan 0.000 0.414 103 N N 1.131 119.845 118.700 0.023 0.000 2.623 103 N HA 0.451 5.191 4.740 0.001 0.000 0.256 103 N C -1.327 174.176 175.510 -0.013 0.000 1.045 103 N CA -0.159 52.894 53.050 0.006 0.000 0.863 103 N CB 1.568 40.051 38.487 -0.007 0.000 1.182 103 N HN 0.576 nan 8.380 nan 0.000 0.523 104 K N 0.157 120.553 120.400 -0.006 0.000 2.466 104 K HA 0.420 4.741 4.320 0.001 0.000 0.260 104 K C -0.675 175.912 176.600 -0.023 0.000 1.011 104 K CA -0.713 55.573 56.287 -0.002 0.000 0.871 104 K CB 1.940 34.488 32.500 0.080 0.000 1.404 104 K HN 0.315 nan 8.250 nan 0.000 0.450 105 H N 1.253 120.354 119.070 0.051 0.000 2.652 105 H HA 0.247 4.804 4.556 0.001 0.000 0.349 105 H C -0.050 175.287 175.328 0.016 0.000 1.099 105 H CA -0.064 56.007 56.048 0.039 0.000 1.417 105 H CB 0.646 30.426 29.762 0.031 0.000 1.457 105 H HN 0.471 nan 8.280 nan 0.000 0.568 106 I N 0.158 120.791 120.570 0.105 0.000 2.562 106 I HA 0.498 4.668 4.170 0.001 0.000 0.301 106 I C -0.551 175.466 176.117 -0.167 0.000 1.003 106 I CA -0.880 60.388 61.300 -0.054 0.000 1.127 106 I CB 1.601 39.623 38.000 0.038 0.000 1.304 106 I HN 0.326 nan 8.210 nan 0.000 0.446 107 I N 6.474 126.814 120.570 -0.384 0.000 2.382 107 I HA 0.506 4.677 4.170 0.001 0.000 0.286 107 I C -0.409 175.450 176.117 -0.431 0.000 1.002 107 I CA -0.914 60.203 61.300 -0.306 0.000 1.135 107 I CB 1.839 39.701 38.000 -0.230 0.000 1.288 107 I HN 0.576 nan 8.210 nan 0.000 0.448 108 V N 2.675 122.437 119.914 -0.255 0.000 2.914 108 V HA 0.924 5.045 4.120 0.001 0.000 0.314 108 V C -0.143 175.887 176.094 -0.107 0.000 1.084 108 V CA -0.776 61.391 62.300 -0.221 0.000 0.963 108 V CB 1.774 33.449 31.823 -0.246 0.000 1.025 108 V HN 0.730 nan 8.190 nan 0.000 0.432 109 A N 1.741 124.522 122.820 -0.067 0.000 2.290 109 A HA 0.756 5.077 4.320 0.001 0.000 0.310 109 A C -0.121 177.383 177.584 -0.133 0.000 1.202 109 A CA -0.328 51.690 52.037 -0.031 0.000 0.837 109 A CB 0.406 19.431 19.000 0.042 0.000 1.139 109 A HN 1.164 nan 8.150 nan 0.000 0.509 110 c N 1.453 119.956 118.600 -0.161 0.000 2.456 110 c HA 0.875 5.446 4.570 0.001 0.000 0.325 110 c C 0.211 174.032 174.090 -0.448 0.000 1.217 110 c CA -0.342 55.697 56.329 -0.484 0.000 1.687 110 c CB 0.752 42.690 42.510 -0.953 0.000 2.270 110 c HN 1.035 nan 8.230 nan 0.000 0.499 111 E N 0.161 120.142 120.200 -0.366 0.000 2.423 111 E HA 0.570 4.920 4.350 0.001 0.000 0.280 111 E C -0.188 176.432 176.600 0.034 0.000 1.030 111 E CA 0.405 56.778 56.400 -0.045 0.000 0.812 111 E CB 1.973 31.673 29.700 0.000 0.000 1.313 111 E HN 1.403 nan 8.360 nan 0.000 0.456 112 G N 1.777 110.662 108.800 0.143 0.000 2.796 112 G HA2 -0.188 3.773 3.960 0.001 0.000 0.571 112 G HA3 -0.188 3.773 3.960 0.001 0.000 0.571 112 G C -1.011 173.971 174.900 0.136 0.000 1.370 112 G CA -0.236 44.929 45.100 0.108 0.000 0.856 112 G HN 0.529 nan 8.290 nan 0.000 0.538 113 N N 1.472 120.219 118.700 0.077 0.000 2.524 113 N HA 0.596 5.337 4.740 0.001 0.000 0.261 113 N C -1.424 174.111 175.510 0.042 0.000 0.998 113 N CA -1.131 51.956 53.050 0.061 0.000 0.915 113 N CB 0.947 39.456 38.487 0.036 0.000 1.187 113 N HN 0.728 nan 8.380 nan 0.000 0.507 114 P HA 0.086 nan 4.420 nan 0.000 0.271 114 P C -0.761 176.594 177.300 0.092 0.000 1.218 114 P CA -0.200 62.935 63.100 0.057 0.000 0.780 114 P CB 0.564 32.284 31.700 0.032 0.000 0.901 115 Y N 3.006 123.271 120.300 -0.059 0.000 2.680 115 Y HA 0.258 4.808 4.550 0.001 0.000 0.356 115 Y C 0.311 176.141 175.900 -0.116 0.000 1.122 115 Y CA -0.205 57.844 58.100 -0.084 0.000 1.509 115 Y CB -0.558 37.841 38.460 -0.102 0.000 1.245 115 Y HN 0.214 nan 8.280 nan 0.000 0.513 116 V N 3.905 123.680 119.914 -0.231 0.000 3.126 116 V HA 0.749 4.870 4.120 0.001 0.000 0.314 116 V C -2.901 172.954 176.094 -0.398 0.000 1.138 116 V CA -3.399 58.740 62.300 -0.268 0.000 1.034 116 V CB 2.039 33.782 31.823 -0.134 0.000 1.075 116 V HN 0.384 nan 8.190 nan 0.000 0.442 117 P HA 0.318 nan 4.420 nan 0.000 0.271 117 P C 0.407 177.328 177.300 -0.631 0.000 1.216 117 P CA 0.190 62.835 63.100 -0.757 0.000 0.771 117 P CB 1.100 31.970 31.700 -1.382 0.000 0.864 118 V N -0.727 118.984 119.914 -0.339 0.000 3.451 118 V HA 0.345 4.465 4.120 0.001 0.000 0.288 118 V C 0.143 176.385 176.094 0.247 0.000 1.502 118 V CA 0.427 62.720 62.300 -0.012 0.000 1.026 118 V CB -0.531 31.292 31.823 0.001 0.000 0.840 118 V HN 0.585 nan 8.190 nan 0.000 0.437 119 H N -0.420 118.714 119.070 0.107 0.000 3.086 119 H HA 0.385 4.941 4.556 0.001 0.000 0.353 119 H C -2.337 173.141 175.328 0.249 0.000 1.134 119 H CA -0.510 55.682 56.048 0.240 0.000 1.248 119 H CB 2.444 32.263 29.762 0.095 0.000 1.878 119 H HN 0.213 nan 8.280 nan 0.000 0.527 120 F N 4.583 124.274 119.950 -0.431 0.000 2.371 120 F HA 0.133 4.660 4.527 0.001 0.000 0.363 120 F C 0.720 176.156 175.800 -0.607 0.000 1.122 120 F CA -0.148 57.584 58.000 -0.447 0.000 1.129 120 F CB 0.782 39.228 39.000 -0.924 0.000 1.173 120 F HN 0.658 nan 8.300 nan 0.000 0.489 121 D N 3.492 123.587 120.400 -0.508 0.000 2.144 121 D HA 0.325 4.966 4.640 0.001 0.000 0.207 121 D C -0.001 176.183 176.300 -0.192 0.000 0.970 121 D CA 1.365 55.236 54.000 -0.215 0.000 0.853 121 D CB 0.405 41.149 40.800 -0.094 0.000 1.007 121 D HN 0.587 nan 8.370 nan 0.000 0.469 122 A N -1.335 121.243 122.820 -0.405 0.000 2.511 122 A HA 0.584 4.904 4.320 0.001 0.000 0.293 122 A C -1.534 175.906 177.584 -0.239 0.000 1.098 122 A CA -0.263 51.668 52.037 -0.176 0.000 0.643 122 A CB 0.846 19.803 19.000 -0.071 0.000 1.302 122 A HN 0.165 nan 8.150 nan 0.000 0.446 123 S N -0.204 115.513 115.700 0.029 0.000 2.647 123 S HA 0.741 5.212 4.470 0.001 0.000 0.300 123 S C -0.211 174.434 174.600 0.075 0.000 1.129 123 S CA 0.011 58.265 58.200 0.090 0.000 1.029 123 S CB 0.611 63.951 63.200 0.233 0.000 1.007 123 S HN 2.129 nan 8.310 nan 0.000 0.484 124 V N 0.000 119.963 119.914 0.082 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.351 62.300 0.085 0.000 1.235 124 V CB 0.000 31.840 31.823 0.028 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556