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 2oqf_1_D DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT XcYQSYSTMS ITAcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DA 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 0.021 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 1.360 121.574 120.200 0.024 0.000 2.354 2 E HA 0.116 4.473 4.350 0.011 0.000 0.269 2 E C -0.565 176.057 176.600 0.036 0.000 1.036 2 E CA -0.250 56.167 56.400 0.030 0.000 0.876 2 E CB 0.903 30.622 29.700 0.031 0.000 1.009 2 E HN 0.514 nan 8.360 nan 0.000 0.416 3 T N 0.980 115.558 114.554 0.040 0.000 2.868 3 T HA 0.332 4.689 4.350 0.011 0.000 0.292 3 T C 1.073 175.808 174.700 0.059 0.000 1.028 3 T CA -0.163 61.963 62.100 0.043 0.000 1.059 3 T CB 1.597 70.487 68.868 0.038 0.000 0.991 3 T HN 0.495 nan 8.240 nan 0.000 0.531 4 A N 1.431 124.287 122.820 0.060 0.000 2.015 4 A HA 0.273 4.599 4.320 0.011 0.000 0.219 4 A C 2.517 180.167 177.584 0.109 0.000 1.163 4 A CA 1.369 53.456 52.037 0.084 0.000 0.646 4 A CB -1.270 17.770 19.000 0.066 0.000 0.806 4 A HN 1.185 nan 8.150 nan 0.000 0.448 5 A N -0.284 122.581 122.820 0.075 0.000 1.930 5 A HA 0.328 4.655 4.320 0.011 0.000 0.215 5 A C 2.435 180.104 177.584 0.142 0.000 1.176 5 A CA 1.520 53.606 52.037 0.082 0.000 0.632 5 A CB -0.799 18.213 19.000 0.020 0.000 0.819 5 A HN 0.885 nan 8.150 nan 0.000 0.445 6 A N 0.273 123.155 122.820 0.104 0.000 1.898 6 A HA -0.153 4.174 4.320 0.011 0.000 0.216 6 A C 2.122 179.771 177.584 0.109 0.000 1.181 6 A CA 1.954 54.049 52.037 0.096 0.000 0.620 6 A CB -0.480 18.558 19.000 0.062 0.000 0.819 6 A HN 0.542 nan 8.150 nan 0.000 0.442 7 K N -1.410 119.056 120.400 0.110 0.000 2.063 7 K HA -0.198 4.129 4.320 0.011 0.000 0.208 7 K C 1.815 178.500 176.600 0.141 0.000 1.048 7 K CA 1.794 58.140 56.287 0.098 0.000 0.928 7 K CB -0.378 32.180 32.500 0.097 0.000 0.713 7 K HN 0.387 nan 8.250 nan 0.000 0.442 8 F N 2.168 122.172 119.950 0.091 0.000 2.126 8 F HA -0.194 4.340 4.527 0.012 0.000 0.299 8 F C 1.819 177.705 175.800 0.143 0.000 1.096 8 F CA 1.948 60.049 58.000 0.169 0.000 1.255 8 F CB -0.000 39.066 39.000 0.110 0.000 0.997 8 F HN 0.171 nan 8.300 nan 0.000 0.479 9 E N -0.191 120.152 120.200 0.239 0.000 2.051 9 E HA -0.257 4.100 4.350 0.011 0.000 0.192 9 E C 2.303 178.914 176.600 0.018 0.000 0.991 9 E CA 1.253 57.732 56.400 0.131 0.000 0.799 9 E CB -0.319 29.467 29.700 0.144 0.000 0.748 9 E HN 0.370 nan 8.360 nan 0.000 0.449 10 R N 0.868 121.373 120.500 0.008 0.000 2.096 10 R HA -0.167 4.179 4.340 0.011 0.000 0.235 10 R C 2.044 178.292 176.300 -0.087 0.000 1.127 10 R CA 1.537 57.626 56.100 -0.018 0.000 0.968 10 R CB 0.111 30.403 30.300 -0.013 0.000 0.861 10 R HN 0.223 nan 8.270 nan 0.000 0.440 11 Q N -1.798 117.839 119.800 -0.271 0.000 2.354 11 Q HA -0.018 4.329 4.340 0.011 0.000 0.203 11 Q C 0.708 176.037 176.000 -1.119 0.000 0.933 11 Q CA 0.667 56.080 55.803 -0.649 0.000 0.901 11 Q CB 0.662 28.926 28.738 -0.790 0.000 1.007 11 Q HN 0.590 nan 8.270 nan 0.000 0.495 12 H N -1.904 116.832 119.070 -0.556 0.000 3.535 12 H HA 0.249 4.811 4.556 0.010 0.000 0.260 12 H C -0.034 175.133 175.328 -0.269 0.000 1.173 12 H CA -0.077 55.550 56.048 -0.702 0.000 1.168 12 H CB 1.051 30.158 29.762 -1.092 0.000 1.568 12 H HN 0.076 nan 8.280 nan 0.000 0.602 13 M N 1.831 121.446 119.600 0.025 0.000 2.088 13 M HA 0.191 4.678 4.480 0.011 0.000 0.346 13 M C -0.567 175.825 176.300 0.154 0.000 1.111 13 M CA -0.263 55.096 55.300 0.098 0.000 1.017 13 M CB 1.270 33.928 32.600 0.097 0.000 1.568 13 M HN -0.009 nan 8.290 nan 0.000 0.445 14 D N 1.460 121.954 120.400 0.157 0.000 2.404 14 D HA 0.325 4.971 4.640 0.011 0.000 0.267 14 D C 0.033 176.463 176.300 0.216 0.000 1.194 14 D CA -0.076 54.018 54.000 0.157 0.000 0.910 14 D CB 0.858 41.766 40.800 0.179 0.000 1.090 14 D HN 0.392 nan 8.370 nan 0.000 0.511 15 S N 0.228 116.007 115.700 0.131 0.000 2.593 15 S HA -0.056 4.420 4.470 0.011 0.000 0.217 15 S C 1.894 176.539 174.600 0.076 0.000 0.966 15 S CA 0.347 58.614 58.200 0.112 0.000 0.914 15 S CB 0.117 63.367 63.200 0.082 0.000 0.776 15 S HN 0.546 nan 8.310 nan 0.000 0.523 16 S N 1.596 117.333 115.700 0.062 0.000 2.436 16 S HA -0.026 4.450 4.470 0.011 0.000 0.228 16 S C 1.088 175.688 174.600 -0.000 0.000 1.014 16 S CA 0.538 58.752 58.200 0.023 0.000 0.950 16 S CB -0.559 62.646 63.200 0.008 0.000 0.784 16 S HN 0.544 nan 8.310 nan 0.000 0.504 17 T N -0.327 114.216 114.554 -0.018 0.000 2.885 17 T HA 0.608 4.965 4.350 0.011 0.000 0.285 17 T C 0.866 175.442 174.700 -0.206 0.000 1.019 17 T CA -0.166 61.851 62.100 -0.139 0.000 1.010 17 T CB 1.882 70.612 68.868 -0.230 0.000 1.022 17 T HN 0.172 nan 8.240 nan 0.000 0.466 18 S N 0.807 116.390 115.700 -0.195 0.000 2.470 18 S HA 0.527 5.003 4.470 0.011 0.000 0.225 18 S C 0.814 175.256 174.600 -0.262 0.000 1.006 18 S CA -0.017 58.098 58.200 -0.141 0.000 0.934 18 S CB -0.302 62.852 63.200 -0.077 0.000 0.778 18 S HN 1.484 nan 8.310 nan 0.000 0.517 19 A N 0.148 122.681 122.820 -0.478 0.000 2.597 19 A HA 0.760 5.086 4.320 0.011 0.000 0.292 19 A C -0.969 176.251 177.584 -0.607 0.000 1.057 19 A CA -0.450 51.286 52.037 -0.501 0.000 0.674 19 A CB 0.347 19.224 19.000 -0.206 0.000 1.278 19 A HN 0.870 nan 8.150 nan 0.000 0.416 20 A N 0.757 123.211 122.820 -0.609 0.000 2.350 20 A HA 0.551 4.878 4.320 0.011 0.000 0.293 20 A C 0.700 178.114 177.584 -0.283 0.000 1.231 20 A CA 0.350 51.988 52.037 -0.665 0.000 0.883 20 A CB -0.362 18.048 19.000 -0.984 0.000 1.133 20 A HN 1.212 nan 8.150 nan 0.000 0.533 21 S N 1.170 116.770 115.700 -0.167 0.000 2.605 21 S HA 0.158 4.634 4.470 0.011 0.000 0.217 21 S C 0.737 175.318 174.600 -0.031 0.000 0.958 21 S CA 0.464 58.613 58.200 -0.084 0.000 0.919 21 S CB -0.052 63.107 63.200 -0.068 0.000 0.780 21 S HN 0.800 nan 8.310 nan 0.000 0.507 22 S N 0.997 116.698 115.700 0.002 0.000 2.526 22 S HA 0.374 4.851 4.470 0.011 0.000 0.293 22 S C 1.069 175.710 174.600 0.068 0.000 1.092 22 S CA -0.372 57.854 58.200 0.044 0.000 0.980 22 S CB 1.618 64.861 63.200 0.072 0.000 1.048 22 S HN 0.202 nan 8.310 nan 0.000 0.483 23 S N 3.414 119.146 115.700 0.054 0.000 2.474 23 S HA -0.009 4.468 4.470 0.011 0.000 0.235 23 S C 0.954 175.607 174.600 0.089 0.000 0.997 23 S CA 0.698 58.938 58.200 0.066 0.000 0.949 23 S CB -0.410 62.818 63.200 0.046 0.000 0.766 23 S HN 0.739 nan 8.310 nan 0.000 0.517 24 N N 0.145 118.894 118.700 0.081 0.000 2.270 24 N HA 0.129 4.876 4.740 0.011 0.000 0.198 24 N C 0.788 176.342 175.510 0.074 0.000 1.117 24 N CA 0.076 53.169 53.050 0.071 0.000 0.845 24 N CB -0.135 38.373 38.487 0.036 0.000 0.980 24 N HN 0.592 nan 8.380 nan 0.000 0.486 25 Y N 1.316 121.604 120.300 -0.020 0.000 2.081 25 Y HA -0.344 4.213 4.550 0.011 0.000 0.280 25 Y C 2.399 178.255 175.900 -0.073 0.000 1.163 25 Y CA 1.735 59.801 58.100 -0.056 0.000 1.135 25 Y CB -0.478 37.951 38.460 -0.051 0.000 0.970 25 Y HN 0.054 nan 8.280 nan 0.000 0.498 26 c N 0.938 119.610 118.600 0.120 0.000 2.413 26 c HA -0.217 4.359 4.570 0.011 0.000 0.276 26 c C 2.523 176.544 174.090 -0.116 0.000 1.236 26 c CA 1.421 57.743 56.329 -0.012 0.000 1.735 26 c CB -1.466 41.121 42.510 0.128 0.000 2.031 26 c HN 0.656 nan 8.230 nan 0.000 0.474 27 N N 0.466 119.185 118.700 0.032 0.000 2.094 27 N HA -0.198 4.548 4.740 0.011 0.000 0.191 27 N C 1.790 177.269 175.510 -0.051 0.000 1.023 27 N CA 1.370 54.462 53.050 0.069 0.000 0.857 27 N CB -0.663 37.875 38.487 0.086 0.000 1.013 27 N HN 0.695 nan 8.380 nan 0.000 0.426 28 Q N -0.645 119.075 119.800 -0.133 0.000 2.083 28 Q HA 0.010 4.357 4.340 0.011 0.000 0.198 28 Q C 1.627 177.458 176.000 -0.283 0.000 0.969 28 Q CA 0.811 56.503 55.803 -0.185 0.000 0.838 28 Q CB 0.129 28.749 28.738 -0.197 0.000 0.900 28 Q HN 0.210 nan 8.270 nan 0.000 0.436 29 M N -0.261 119.062 119.600 -0.462 0.000 2.193 29 M HA -0.072 4.415 4.480 0.011 0.000 0.265 29 M C 2.096 178.224 176.300 -0.286 0.000 1.071 29 M CA 0.991 55.961 55.300 -0.550 0.000 1.140 29 M CB -0.606 31.345 32.600 -1.082 0.000 1.369 29 M HN 0.303 nan 8.290 nan 0.000 0.423 30 M N -0.089 119.368 119.600 -0.237 0.000 2.117 30 M HA -0.192 4.295 4.480 0.011 0.000 0.262 30 M C 2.073 178.315 176.300 -0.096 0.000 1.065 30 M CA 1.574 56.757 55.300 -0.196 0.000 1.114 30 M CB -1.271 31.016 32.600 -0.522 0.000 1.361 30 M HN 0.246 nan 8.290 nan 0.000 0.408 31 K N 0.359 120.711 120.400 -0.080 0.000 1.991 31 K HA -0.110 4.217 4.320 0.011 0.000 0.207 31 K C 2.162 178.728 176.600 -0.057 0.000 1.045 31 K CA 1.803 58.068 56.287 -0.036 0.000 0.937 31 K CB -0.009 32.475 32.500 -0.027 0.000 0.720 31 K HN 0.354 nan 8.250 nan 0.000 0.438 32 S N 0.392 116.033 115.700 -0.098 0.000 2.419 32 S HA -0.060 4.416 4.470 0.011 0.000 0.233 32 S C 1.616 176.169 174.600 -0.079 0.000 1.016 32 S CA 0.608 58.751 58.200 -0.095 0.000 0.974 32 S CB -0.142 62.978 63.200 -0.133 0.000 0.786 32 S HN 0.210 nan 8.310 nan 0.000 0.492 33 R N 1.561 122.014 120.500 -0.078 0.000 2.320 33 R HA 0.235 4.581 4.340 0.011 0.000 0.211 33 R C -0.177 176.107 176.300 -0.027 0.000 0.931 33 R CA 0.058 56.133 56.100 -0.041 0.000 1.071 33 R CB -1.016 29.287 30.300 0.004 0.000 1.025 33 R HN 0.451 nan 8.270 nan 0.000 0.495 34 N N 0.629 119.316 118.700 -0.023 0.000 2.758 34 N HA -0.176 4.571 4.740 0.011 0.000 0.248 34 N C 0.219 175.728 175.510 -0.001 0.000 1.076 34 N CA 0.553 53.600 53.050 -0.005 0.000 0.696 34 N CB -1.580 36.906 38.487 -0.003 0.000 0.979 34 N HN 0.300 nan 8.380 nan 0.000 0.550 35 L N -0.708 120.511 121.223 -0.007 0.000 2.607 35 L HA 0.124 4.471 4.340 0.011 0.000 0.228 35 L C 1.491 178.393 176.870 0.053 0.000 1.123 35 L CA 1.034 55.869 54.840 -0.009 0.000 0.890 35 L CB 0.099 42.119 42.059 -0.065 0.000 1.103 35 L HN 0.310 nan 8.230 nan 0.000 0.468 36 T N -5.976 108.633 114.554 0.092 0.000 3.288 36 T HA 0.183 4.539 4.350 0.011 0.000 0.293 36 T C 1.321 176.159 174.700 0.230 0.000 1.008 36 T CA -0.546 61.661 62.100 0.179 0.000 0.929 36 T CB 0.310 69.302 68.868 0.207 0.000 1.152 36 T HN -0.108 nan 8.240 nan 0.000 0.517 37 K N 2.093 122.583 120.400 0.151 0.000 1.973 37 K HA -0.027 4.300 4.320 0.011 0.000 0.212 37 K C 1.169 177.902 176.600 0.222 0.000 1.047 37 K CA 1.612 57.997 56.287 0.162 0.000 0.937 37 K CB -0.245 32.302 32.500 0.078 0.000 0.721 37 K HN 0.370 nan 8.250 nan 0.000 0.440 38 D N -0.571 119.846 120.400 0.029 0.000 2.327 38 D HA 0.025 4.671 4.640 0.011 0.000 0.205 38 D C 0.460 176.355 176.300 -0.675 0.000 0.989 38 D CA 0.350 54.233 54.000 -0.196 0.000 0.873 38 D CB 0.691 41.412 40.800 -0.131 0.000 0.955 38 D HN 0.030 nan 8.370 nan 0.000 0.515 39 R N -0.374 119.896 120.500 -0.384 0.000 2.604 39 R HA 0.256 4.603 4.340 0.011 0.000 0.261 39 R C -1.520 174.783 176.300 0.006 0.000 1.080 39 R CA -0.566 55.335 56.100 -0.331 0.000 0.917 39 R CB 1.277 31.454 30.300 -0.205 0.000 1.252 39 R HN -0.084 nan 8.270 nan 0.000 0.456 40 c N 3.654 122.319 118.600 0.108 0.000 2.663 40 c HA 0.114 4.691 4.570 0.011 0.000 0.398 40 c C 0.745 174.922 174.090 0.144 0.000 1.356 40 c CA -0.238 56.198 56.329 0.178 0.000 1.629 40 c CB -0.783 41.788 42.510 0.101 0.000 2.402 40 c HN 0.616 nan 8.230 nan 0.000 0.598 41 K N 5.458 125.964 120.400 0.177 0.000 2.453 41 K HA 0.036 4.362 4.320 0.011 0.000 0.280 41 K C -1.416 175.303 176.600 0.199 0.000 1.045 41 K CA -0.606 55.756 56.287 0.125 0.000 1.059 41 K CB 0.717 33.250 32.500 0.055 0.000 0.901 41 K HN 0.371 nan 8.250 nan 0.000 0.475 42 P HA -0.093 nan 4.420 nan 0.000 0.215 42 P C -0.497 176.902 177.300 0.165 0.000 1.157 42 P CA 0.537 63.709 63.100 0.119 0.000 0.859 42 P CB 0.301 32.038 31.700 0.062 0.000 0.786 43 V N -0.522 119.456 119.914 0.106 0.000 2.709 43 V HA 0.575 4.701 4.120 0.011 0.000 0.308 43 V C -0.704 175.381 176.094 -0.014 0.000 1.062 43 V CA -0.587 61.756 62.300 0.072 0.000 0.901 43 V CB 1.759 33.618 31.823 0.061 0.000 1.003 43 V HN -0.019 nan 8.190 nan 0.000 0.425 44 N N 0.994 119.634 118.700 -0.101 0.000 2.431 44 N HA 0.538 5.285 4.740 0.011 0.000 0.275 44 N C -1.244 174.031 175.510 -0.393 0.000 1.091 44 N CA -0.242 52.628 53.050 -0.300 0.000 0.922 44 N CB 2.397 40.598 38.487 -0.477 0.000 1.666 44 N HN 0.661 nan 8.380 nan 0.000 0.484 45 T N 2.668 116.909 114.554 -0.521 0.000 2.823 45 T HA 0.521 4.878 4.350 0.011 0.000 0.279 45 T C -0.852 173.392 174.700 -0.759 0.000 0.998 45 T CA -0.163 61.580 62.100 -0.596 0.000 0.994 45 T CB 0.241 68.628 68.868 -0.802 0.000 0.960 45 T HN 0.248 nan 8.240 nan 0.000 0.448 46 F N 1.657 121.400 119.950 -0.345 0.000 2.421 46 F HA 0.562 5.094 4.527 0.008 0.000 0.337 46 F C 0.173 175.680 175.800 -0.488 0.000 1.105 46 F CA -0.929 56.866 58.000 -0.342 0.000 1.049 46 F CB 1.381 40.287 39.000 -0.157 0.000 1.139 46 F HN 0.165 nan 8.300 nan 0.000 0.479 47 V N 3.245 123.028 119.914 -0.219 0.000 2.427 47 V HA 0.212 4.339 4.120 0.011 0.000 0.286 47 V C -0.177 175.786 176.094 -0.218 0.000 1.034 47 V CA -0.826 61.342 62.300 -0.219 0.000 0.893 47 V CB 1.084 32.904 31.823 -0.005 0.000 0.982 47 V HN 0.618 nan 8.190 nan 0.000 0.452 48 H N 3.979 123.083 119.070 0.056 0.000 2.483 48 H HA 0.504 5.065 4.556 0.009 0.000 0.224 48 H C -0.198 175.152 175.328 0.036 0.000 1.690 48 H CA -0.226 55.842 56.048 0.034 0.000 1.217 48 H CB 0.149 29.907 29.762 -0.008 0.000 1.619 48 H HN 0.632 nan 8.280 nan 0.000 0.528 49 E N 0.439 120.714 120.200 0.125 0.000 2.416 49 E HA 0.219 4.576 4.350 0.011 0.000 0.273 49 E C 0.009 176.663 176.600 0.090 0.000 0.935 49 E CA -0.783 55.675 56.400 0.097 0.000 0.784 49 E CB 1.960 31.710 29.700 0.084 0.000 1.301 49 E HN 0.337 nan 8.360 nan 0.000 0.454 50 S N 0.176 115.920 115.700 0.074 0.000 2.576 50 S HA -0.007 4.470 4.470 0.011 0.000 0.272 50 S C 1.222 175.867 174.600 0.075 0.000 1.352 50 S CA -0.468 57.772 58.200 0.067 0.000 1.021 50 S CB 0.509 63.741 63.200 0.053 0.000 0.887 50 S HN 0.533 nan 8.310 nan 0.000 0.542 51 L N 2.360 123.627 121.223 0.073 0.000 2.012 51 L HA 0.013 4.359 4.340 0.011 0.000 0.210 51 L C 2.654 179.563 176.870 0.065 0.000 1.073 51 L CA 2.486 57.374 54.840 0.081 0.000 0.748 51 L CB -1.707 40.396 42.059 0.073 0.000 0.891 51 L HN 0.963 nan 8.230 nan 0.000 0.431 52 A N -0.903 121.947 122.820 0.049 0.000 1.908 52 A HA -0.232 4.095 4.320 0.011 0.000 0.218 52 A C 2.004 179.610 177.584 0.037 0.000 1.181 52 A CA 1.969 54.028 52.037 0.037 0.000 0.627 52 A CB -0.840 18.180 19.000 0.033 0.000 0.818 52 A HN 0.548 nan 8.150 nan 0.000 0.445 53 D N -0.523 119.906 120.400 0.048 0.000 2.178 53 D HA -0.063 4.584 4.640 0.011 0.000 0.202 53 D C 2.006 178.335 176.300 0.049 0.000 0.974 53 D CA 1.231 55.261 54.000 0.050 0.000 0.841 53 D CB -0.231 40.603 40.800 0.057 0.000 0.953 53 D HN 0.243 nan 8.370 nan 0.000 0.478 54 V N 0.785 120.739 119.914 0.066 0.000 2.488 54 V HA -0.185 3.941 4.120 0.011 0.000 0.246 54 V C 2.380 178.484 176.094 0.017 0.000 1.046 54 V CA 1.282 63.629 62.300 0.079 0.000 1.053 54 V CB -0.409 31.511 31.823 0.162 0.000 0.679 54 V HN 0.154 nan 8.190 nan 0.000 0.458 55 Q N 0.199 120.001 119.800 0.003 0.000 2.124 55 Q HA -0.148 4.199 4.340 0.011 0.000 0.202 55 Q C 2.356 178.313 176.000 -0.073 0.000 0.977 55 Q CA 1.674 57.444 55.803 -0.055 0.000 0.850 55 Q CB -0.425 28.297 28.738 -0.027 0.000 0.901 55 Q HN 0.654 nan 8.270 nan 0.000 0.429 56 A N 0.425 123.224 122.820 -0.034 0.000 2.125 56 A HA -0.115 4.211 4.320 0.011 0.000 0.219 56 A C 2.224 179.763 177.584 -0.076 0.000 1.156 56 A CA 0.951 52.968 52.037 -0.034 0.000 0.671 56 A CB -0.482 18.524 19.000 0.011 0.000 0.794 56 A HN 0.216 nan 8.150 nan 0.000 0.459 57 V N -1.139 118.721 119.914 -0.090 0.000 2.490 57 V HA -0.307 3.819 4.120 0.011 0.000 0.250 57 V C 2.360 178.332 176.094 -0.204 0.000 1.061 57 V CA 1.874 64.101 62.300 -0.122 0.000 1.064 57 V CB -1.115 30.665 31.823 -0.072 0.000 0.670 57 V HN 0.711 nan 8.190 nan 0.000 0.461 58 c N 0.748 119.163 118.600 -0.308 0.000 2.449 58 c HA -0.017 4.560 4.570 0.011 0.000 0.283 58 c C 2.363 176.045 174.090 -0.680 0.000 1.453 58 c CA 1.023 56.973 56.329 -0.632 0.000 1.779 58 c CB -1.372 40.807 42.510 -0.552 0.000 1.779 58 c HN 0.712 nan 8.230 nan 0.000 0.546 59 S N -1.071 114.447 115.700 -0.303 0.000 2.588 59 S HA 0.291 4.767 4.470 0.011 0.000 0.245 59 S C 0.216 174.790 174.600 -0.043 0.000 1.021 59 S CA -0.424 57.689 58.200 -0.144 0.000 1.006 59 S CB -0.063 63.110 63.200 -0.045 0.000 0.830 59 S HN 0.704 nan 8.310 nan 0.000 0.468 60 Q N 0.856 120.593 119.800 -0.106 0.000 3.081 60 Q HA 0.428 4.775 4.340 0.011 0.000 0.204 60 Q C -0.708 175.220 176.000 -0.120 0.000 1.168 60 Q CA -0.955 54.624 55.803 -0.374 0.000 0.349 60 Q CB 0.129 28.327 28.738 -0.900 0.000 5.722 60 Q HN 0.178 nan 8.270 nan 0.000 0.302 61 K N 2.345 122.569 120.400 -0.293 0.000 2.278 61 K HA 0.076 4.403 4.320 0.011 0.000 0.289 61 K C -0.703 175.867 176.600 -0.051 0.000 1.080 61 K CA 0.070 56.333 56.287 -0.040 0.000 0.934 61 K CB -0.257 32.212 32.500 -0.053 0.000 1.093 61 K HN 0.251 nan 8.250 nan 0.000 0.459 62 N N 3.402 122.041 118.700 -0.102 0.000 2.452 62 N HA 0.105 4.852 4.740 0.011 0.000 0.266 62 N C -0.898 174.426 175.510 -0.311 0.000 1.209 62 N CA -0.083 52.682 53.050 -0.475 0.000 0.929 62 N CB 0.361 38.647 38.487 -0.335 0.000 1.063 62 N HN 0.328 nan 8.380 nan 0.000 0.472 63 V N 0.309 120.015 119.914 -0.346 0.000 3.160 63 V HA 0.898 5.024 4.120 0.011 0.000 0.310 63 V C -0.249 175.734 176.094 -0.184 0.000 1.181 63 V CA -1.408 60.771 62.300 -0.201 0.000 1.047 63 V CB 1.112 32.846 31.823 -0.148 0.000 1.068 63 V HN 0.657 nan 8.190 nan 0.000 0.441 64 A N 0.631 123.378 122.820 -0.122 0.000 2.362 64 A HA 0.587 4.914 4.320 0.011 0.000 0.276 64 A C 0.458 177.991 177.584 -0.086 0.000 1.153 64 A CA -0.178 51.801 52.037 -0.096 0.000 0.813 64 A CB -0.336 18.622 19.000 -0.069 0.000 1.081 64 A HN 1.132 nan 8.150 nan 0.000 0.507 65 c N 1.825 120.378 118.600 -0.079 0.000 2.705 65 c HA 0.119 4.695 4.570 0.011 0.000 0.348 65 c C 2.147 176.210 174.090 -0.044 0.000 1.386 65 c CA -0.455 55.838 56.329 -0.061 0.000 2.361 65 c CB 0.061 42.536 42.510 -0.058 0.000 2.486 65 c HN 0.984 nan 8.230 nan 0.000 0.728 66 K N 1.564 121.947 120.400 -0.029 0.000 2.147 66 K HA -0.129 4.198 4.320 0.011 0.000 0.205 66 K C 1.608 178.195 176.600 -0.022 0.000 1.049 66 K CA 1.498 57.774 56.287 -0.018 0.000 0.936 66 K CB -0.319 32.182 32.500 0.002 0.000 0.722 66 K HN 0.703 nan 8.250 nan 0.000 0.446 67 N N 0.354 119.035 118.700 -0.031 0.000 2.520 67 N HA -0.102 4.644 4.740 0.011 0.000 0.185 67 N C 1.253 176.745 175.510 -0.031 0.000 1.068 67 N CA 1.255 54.285 53.050 -0.032 0.000 0.911 67 N CB 0.163 38.624 38.487 -0.043 0.000 0.961 67 N HN 0.326 nan 8.380 nan 0.000 0.446 68 G N 0.055 108.834 108.800 -0.035 0.000 2.175 68 G HA2 -0.263 3.704 3.960 0.011 0.000 0.244 68 G HA3 -0.263 3.704 3.960 0.011 0.000 0.244 68 G C -0.248 174.628 174.900 -0.040 0.000 0.982 68 G CA -0.103 44.976 45.100 -0.035 0.000 0.641 68 G HN 0.479 nan 8.290 nan 0.000 0.527 69 Q N 1.125 120.899 119.800 -0.043 0.000 2.230 69 Q HA 0.568 4.915 4.340 0.011 0.000 0.248 69 Q C 0.865 176.828 176.000 -0.061 0.000 0.915 69 Q CA 0.171 55.947 55.803 -0.044 0.000 0.900 69 Q CB 1.286 30.002 28.738 -0.036 0.000 1.229 69 Q HN 0.487 nan 8.270 nan 0.000 0.439 73 Y N 0.960 121.194 120.300 -0.109 0.000 2.421 73 Y HA 0.572 5.129 4.550 0.010 0.000 0.339 73 Y C -0.040 175.772 175.900 -0.146 0.000 0.996 73 Y CA -0.332 57.697 58.100 -0.119 0.000 1.046 73 Y CB 1.443 39.830 38.460 -0.122 0.000 1.226 73 Y HN 0.675 nan 8.280 nan 0.000 0.445 74 Q N 2.095 121.870 119.800 -0.041 0.000 2.241 74 Q HA 0.471 4.818 4.340 0.011 0.000 0.254 74 Q C -0.379 175.564 176.000 -0.095 0.000 0.917 74 Q CA -0.776 54.987 55.803 -0.066 0.000 0.919 74 Q CB 1.188 29.875 28.738 -0.085 0.000 1.237 74 Q HN 0.825 nan 8.270 nan 0.000 0.434 75 S N 2.613 118.302 115.700 -0.019 0.000 2.568 75 S HA 0.026 4.503 4.470 0.011 0.000 0.282 75 S C 0.407 175.063 174.600 0.094 0.000 1.338 75 S CA -0.312 57.887 58.200 -0.001 0.000 1.045 75 S CB 0.340 63.595 63.200 0.091 0.000 0.873 75 S HN 0.628 nan 8.310 nan 0.000 0.516 76 Y N 1.864 122.252 120.300 0.147 0.000 2.220 76 Y HA 0.046 4.602 4.550 0.011 0.000 0.291 76 Y C 1.864 177.908 175.900 0.240 0.000 1.129 76 Y CA 0.801 58.981 58.100 0.134 0.000 1.161 76 Y CB -0.741 37.771 38.460 0.086 0.000 0.997 76 Y HN 0.870 nan 8.280 nan 0.000 0.522 77 S N -0.968 114.948 115.700 0.360 0.000 2.704 77 S HA 0.497 4.974 4.470 0.011 0.000 0.305 77 S C 0.062 174.646 174.600 -0.027 0.000 1.107 77 S CA -0.594 57.733 58.200 0.211 0.000 0.993 77 S CB 1.581 64.856 63.200 0.125 0.000 1.110 77 S HN 0.222 nan 8.310 nan 0.000 0.534 78 T N -0.291 114.078 114.554 -0.309 0.000 2.898 78 T HA 0.543 4.900 4.350 0.011 0.000 0.301 78 T C -0.048 174.575 174.700 -0.128 0.000 1.049 78 T CA -0.540 61.311 62.100 -0.414 0.000 1.095 78 T CB -0.114 68.534 68.868 -0.367 0.000 0.976 78 T HN 0.665 nan 8.240 nan 0.000 0.539 79 M N 1.631 121.190 119.600 -0.069 0.000 2.591 79 M HA 0.399 4.886 4.480 0.011 0.000 0.306 79 M C 0.214 176.526 176.300 0.020 0.000 1.190 79 M CA -0.936 54.367 55.300 0.006 0.000 0.889 79 M CB 2.543 35.170 32.600 0.046 0.000 1.728 79 M HN 0.761 nan 8.290 nan 0.000 0.458 80 S N 2.424 118.154 115.700 0.050 0.000 2.531 80 S HA 0.605 5.082 4.470 0.011 0.000 0.279 80 S C -0.719 173.922 174.600 0.069 0.000 1.305 80 S CA -0.550 57.702 58.200 0.086 0.000 1.058 80 S CB -0.195 63.086 63.200 0.135 0.000 0.899 80 S HN 0.520 nan 8.310 nan 0.000 0.493 81 I N 1.557 122.154 120.570 0.046 0.000 2.969 81 I HA 0.665 4.842 4.170 0.011 0.000 0.307 81 I C -0.814 175.285 176.117 -0.029 0.000 1.149 81 I CA -0.668 60.580 61.300 -0.087 0.000 1.008 81 I CB 2.426 40.404 38.000 -0.036 0.000 1.232 81 I HN 0.351 nan 8.210 nan 0.000 0.435 82 T N 3.428 117.932 114.554 -0.084 0.000 2.815 82 T HA 0.728 5.084 4.350 0.011 0.000 0.289 82 T C -0.160 174.563 174.700 0.038 0.000 1.000 82 T CA -0.459 61.662 62.100 0.035 0.000 0.958 82 T CB 1.284 70.196 68.868 0.073 0.000 0.944 82 T HN 0.870 nan 8.240 nan 0.000 0.442 83 A N 2.249 125.089 122.820 0.033 0.000 2.366 83 A HA 0.541 4.867 4.320 0.011 0.000 0.272 83 A C 0.200 177.829 177.584 0.076 0.000 1.135 83 A CA -0.499 51.551 52.037 0.023 0.000 0.804 83 A CB -0.066 18.956 19.000 0.036 0.000 1.064 83 A HN 0.952 nan 8.150 nan 0.000 0.499 84 c N 2.336 120.972 118.600 0.060 0.000 2.322 84 c HA 0.756 5.333 4.570 0.011 0.000 0.324 84 c C 0.525 174.710 174.090 0.159 0.000 1.284 84 c CA -0.446 55.949 56.329 0.110 0.000 1.606 84 c CB 0.287 42.809 42.510 0.020 0.000 2.251 84 c HN 0.949 nan 8.230 nan 0.000 0.502 85 R N 1.752 122.413 120.500 0.267 0.000 2.538 85 R HA 0.266 4.613 4.340 0.011 0.000 0.292 85 R C -0.567 175.876 176.300 0.239 0.000 1.008 85 R CA -0.398 55.845 56.100 0.238 0.000 0.896 85 R CB 1.230 31.605 30.300 0.125 0.000 1.187 85 R HN 0.817 nan 8.270 nan 0.000 0.440 86 E N 1.953 122.214 120.200 0.100 0.000 2.415 86 E HA -0.022 4.334 4.350 0.011 0.000 0.263 86 E C -0.352 176.170 176.600 -0.129 0.000 0.995 86 E CA 0.400 56.634 56.400 -0.276 0.000 0.915 86 E CB 0.749 30.283 29.700 -0.277 0.000 0.951 86 E HN 0.560 nan 8.360 nan 0.000 0.449 87 T N 0.832 115.298 114.554 -0.147 0.000 2.910 87 T HA 0.227 4.583 4.350 0.011 0.000 0.293 87 T C 1.378 176.038 174.700 -0.066 0.000 1.015 87 T CA -0.404 61.657 62.100 -0.066 0.000 1.094 87 T CB 1.633 70.474 68.868 -0.045 0.000 0.968 87 T HN 0.491 nan 8.240 nan 0.000 0.521 88 G N 1.172 109.951 108.800 -0.035 0.000 2.485 88 G HA2 -0.221 3.746 3.960 0.011 0.000 0.221 88 G HA3 -0.221 3.746 3.960 0.011 0.000 0.221 88 G C 1.393 176.275 174.900 -0.031 0.000 1.115 88 G CA 0.831 45.915 45.100 -0.028 0.000 0.751 88 G HN 0.999 nan 8.290 nan 0.000 0.567 89 S N -0.690 114.989 115.700 -0.035 0.000 2.634 89 S HA 0.379 4.856 4.470 0.011 0.000 0.221 89 S C 0.800 175.372 174.600 -0.047 0.000 0.952 89 S CA 0.122 58.303 58.200 -0.032 0.000 0.930 89 S CB 0.365 63.551 63.200 -0.024 0.000 0.780 89 S HN 0.186 nan 8.310 nan 0.000 0.498 90 S N 1.980 117.636 115.700 -0.073 0.000 2.523 90 S HA 0.424 4.901 4.470 0.011 0.000 0.275 90 S C -0.498 174.066 174.600 -0.060 0.000 1.281 90 S CA -0.538 57.602 58.200 -0.100 0.000 1.050 90 S CB 0.479 63.558 63.200 -0.202 0.000 0.937 90 S HN 0.520 nan 8.310 nan 0.000 0.492 91 K N 4.497 124.876 120.400 -0.034 0.000 2.601 91 K HA 0.158 4.485 4.320 0.011 0.000 0.249 91 K C -1.409 175.216 176.600 0.042 0.000 0.966 91 K CA -0.725 55.569 56.287 0.012 0.000 0.827 91 K CB 0.980 33.484 32.500 0.006 0.000 1.178 91 K HN 0.765 nan 8.250 nan 0.000 0.437 92 Y N 6.340 126.622 120.300 -0.030 0.000 2.811 92 Y HA 0.013 4.569 4.550 0.010 0.000 0.334 92 Y C -1.461 174.434 175.900 -0.009 0.000 1.247 92 Y CA -0.381 57.711 58.100 -0.014 0.000 1.526 92 Y CB 0.885 39.342 38.460 -0.005 0.000 1.284 92 Y HN 0.553 nan 8.280 nan 0.000 0.586 93 P HA 0.067 nan 4.420 nan 0.000 0.257 93 P C -0.798 176.318 177.300 -0.307 0.000 1.241 93 P CA 0.444 63.017 63.100 -0.878 0.000 0.816 93 P CB 0.173 31.341 31.700 -0.886 0.000 1.150 94 N N 0.331 118.927 118.700 -0.173 0.000 2.971 94 N HA 0.097 4.843 4.740 0.011 0.000 0.294 94 N C -0.232 175.245 175.510 -0.055 0.000 1.210 94 N CA -0.285 52.712 53.050 -0.088 0.000 1.157 94 N CB -0.482 37.964 38.487 -0.068 0.000 1.450 94 N HN 0.125 nan 8.380 nan 0.000 0.527 95 c N 1.509 120.094 118.600 -0.024 0.000 2.662 95 c HA 0.517 5.093 4.570 0.011 0.000 0.420 95 c C 0.990 175.033 174.090 -0.078 0.000 1.314 95 c CA -0.706 55.596 56.329 -0.046 0.000 1.963 95 c CB -0.695 41.868 42.510 0.088 0.000 2.686 95 c HN 0.573 nan 8.230 nan 0.000 0.609 96 A N 2.783 125.460 122.820 -0.237 0.000 2.356 96 A HA 0.771 5.098 4.320 0.011 0.000 0.310 96 A C -1.438 175.962 177.584 -0.307 0.000 1.075 96 A CA -0.327 51.621 52.037 -0.149 0.000 0.746 96 A CB 0.625 19.571 19.000 -0.090 0.000 1.221 96 A HN 0.803 nan 8.150 nan 0.000 0.443 97 Y N 0.858 121.175 120.300 0.029 0.000 2.425 97 Y HA 0.482 5.037 4.550 0.008 0.000 0.344 97 Y C 0.339 176.266 175.900 0.046 0.000 0.969 97 Y CA -0.555 57.569 58.100 0.040 0.000 1.052 97 Y CB 2.235 40.726 38.460 0.052 0.000 1.215 97 Y HN 0.723 nan 8.280 nan 0.000 0.451 98 K N 1.626 122.141 120.400 0.191 0.000 2.276 98 K HA 0.324 4.651 4.320 0.011 0.000 0.283 98 K C -0.812 175.887 176.600 0.164 0.000 1.044 98 K CA -0.149 56.222 56.287 0.140 0.000 0.944 98 K CB 0.541 33.097 32.500 0.093 0.000 1.012 98 K HN 0.665 nan 8.250 nan 0.000 0.472 99 T N 3.717 118.355 114.554 0.140 0.000 2.733 99 T HA 0.186 4.543 4.350 0.011 0.000 0.294 99 T C -0.867 173.884 174.700 0.084 0.000 0.956 99 T CA -0.394 61.789 62.100 0.137 0.000 0.987 99 T CB 0.998 69.955 68.868 0.149 0.000 0.920 99 T HN 0.549 nan 8.240 nan 0.000 0.470 100 T N 3.864 118.462 114.554 0.073 0.000 2.912 100 T HA 0.316 4.673 4.350 0.011 0.000 0.326 100 T C -0.093 174.625 174.700 0.030 0.000 1.080 100 T CA -0.802 61.325 62.100 0.045 0.000 1.000 100 T CB 1.191 70.088 68.868 0.048 0.000 1.008 100 T HN 0.495 nan 8.240 nan 0.000 0.473 101 Q N 2.735 122.538 119.800 0.005 0.000 2.327 101 Q HA 0.650 4.997 4.340 0.011 0.000 0.254 101 Q C -0.695 175.313 176.000 0.013 0.000 0.952 101 Q CA -0.141 55.660 55.803 -0.004 0.000 0.884 101 Q CB 0.624 29.334 28.738 -0.045 0.000 1.224 101 Q HN 0.846 nan 8.270 nan 0.000 0.422 102 A N 3.707 126.542 122.820 0.025 0.000 2.588 102 A HA 0.701 5.028 4.320 0.011 0.000 0.290 102 A C -1.476 176.124 177.584 0.028 0.000 1.136 102 A CA -0.960 51.093 52.037 0.026 0.000 0.681 102 A CB 1.540 20.560 19.000 0.033 0.000 1.282 102 A HN 0.794 nan 8.150 nan 0.000 0.421 103 N N 0.077 118.788 118.700 0.018 0.000 2.442 103 N HA 0.650 5.396 4.740 0.011 0.000 0.274 103 N C -1.043 174.461 175.510 -0.010 0.000 1.002 103 N CA -0.222 52.829 53.050 0.002 0.000 0.910 103 N CB 1.555 40.035 38.487 -0.011 0.000 1.244 103 N HN 0.543 nan 8.380 nan 0.000 0.492 104 K N 0.320 120.711 120.400 -0.015 0.000 2.466 104 K HA 0.450 4.777 4.320 0.011 0.000 0.260 104 K C -1.378 175.177 176.600 -0.075 0.000 1.011 104 K CA -0.775 55.508 56.287 -0.006 0.000 0.871 104 K CB 0.941 33.484 32.500 0.072 0.000 1.404 104 K HN 0.468 nan 8.250 nan 0.000 0.450 105 H N 0.776 119.872 119.070 0.043 0.000 2.646 105 H HA 0.308 4.871 4.556 0.011 0.000 0.325 105 H C -0.021 175.315 175.328 0.013 0.000 1.075 105 H CA -0.351 55.715 56.048 0.031 0.000 1.421 105 H CB 0.249 30.023 29.762 0.020 0.000 1.461 105 H HN 0.401 nan 8.280 nan 0.000 0.525 106 I N 0.653 121.286 120.570 0.105 0.000 2.566 106 I HA 0.475 4.652 4.170 0.011 0.000 0.303 106 I C -0.562 175.484 176.117 -0.118 0.000 0.983 106 I CA -0.735 60.561 61.300 -0.006 0.000 1.235 106 I CB 1.330 39.392 38.000 0.104 0.000 1.386 106 I HN 0.426 nan 8.210 nan 0.000 0.494 107 I N 5.863 126.244 120.570 -0.315 0.000 2.411 107 I HA 0.375 4.551 4.170 0.011 0.000 0.284 107 I C -0.452 175.452 176.117 -0.355 0.000 1.012 107 I CA -0.829 60.320 61.300 -0.252 0.000 1.119 107 I CB 1.850 39.733 38.000 -0.195 0.000 1.261 107 I HN 0.524 nan 8.210 nan 0.000 0.448 108 V N 2.955 122.746 119.914 -0.205 0.000 2.715 108 V HA 0.893 5.020 4.120 0.011 0.000 0.310 108 V C 0.240 176.283 176.094 -0.086 0.000 1.054 108 V CA -0.748 61.445 62.300 -0.178 0.000 0.928 108 V CB 1.603 33.315 31.823 -0.184 0.000 1.007 108 V HN 0.708 nan 8.190 nan 0.000 0.437 109 A N 2.646 125.438 122.820 -0.047 0.000 2.363 109 A HA 0.686 5.013 4.320 0.011 0.000 0.270 109 A C 0.076 177.574 177.584 -0.144 0.000 1.121 109 A CA -0.217 51.803 52.037 -0.028 0.000 0.800 109 A CB 0.162 19.175 19.000 0.022 0.000 1.052 109 A HN 1.131 nan 8.150 nan 0.000 0.493 110 c N 0.986 119.479 118.600 -0.178 0.000 2.562 110 c HA 0.934 5.511 4.570 0.011 0.000 0.332 110 c C 0.016 173.832 174.090 -0.456 0.000 1.201 110 c CA -0.407 55.611 56.329 -0.519 0.000 1.803 110 c CB 1.292 43.195 42.510 -1.010 0.000 2.328 110 c HN 1.002 nan 8.230 nan 0.000 0.500 111 E N 0.309 120.230 120.200 -0.465 0.000 2.396 111 E HA 0.511 4.868 4.350 0.011 0.000 0.280 111 E C -0.472 176.129 176.600 0.002 0.000 1.065 111 E CA 0.269 56.621 56.400 -0.080 0.000 0.831 111 E CB 1.828 31.502 29.700 -0.043 0.000 1.272 111 E HN 1.619 nan 8.360 nan 0.000 0.443 112 G N 2.151 111.028 108.800 0.129 0.000 2.710 112 G HA2 -0.178 3.789 3.960 0.011 0.000 0.668 112 G HA3 -0.178 3.789 3.960 0.011 0.000 0.668 112 G C -1.119 173.864 174.900 0.139 0.000 1.320 112 G CA -0.203 44.954 45.100 0.094 0.000 0.860 112 G HN 0.609 nan 8.290 nan 0.000 0.538 113 N N 1.019 119.766 118.700 0.078 0.000 2.504 113 N HA 0.513 5.259 4.740 0.011 0.000 0.280 113 N C -1.959 173.576 175.510 0.040 0.000 1.052 113 N CA -1.063 52.026 53.050 0.064 0.000 0.887 113 N CB 1.559 40.068 38.487 0.037 0.000 1.323 113 N HN 0.667 nan 8.380 nan 0.000 0.509 114 P HA 0.057 nan 4.420 nan 0.000 0.272 114 P C -1.035 176.315 177.300 0.084 0.000 1.230 114 P CA -0.091 63.039 63.100 0.050 0.000 0.788 114 P CB 0.674 32.389 31.700 0.026 0.000 0.949 115 Y N 2.377 122.635 120.300 -0.069 0.000 2.613 115 Y HA 0.326 4.883 4.550 0.012 0.000 0.354 115 Y C 0.117 175.939 175.900 -0.131 0.000 1.063 115 Y CA -0.477 57.564 58.100 -0.098 0.000 1.384 115 Y CB -0.417 37.971 38.460 -0.120 0.000 1.199 115 Y HN 0.208 nan 8.280 nan 0.000 0.517 116 V N 4.076 123.809 119.914 -0.302 0.000 3.001 116 V HA 0.743 4.869 4.120 0.011 0.000 0.314 116 V C -2.877 172.946 176.094 -0.451 0.000 1.099 116 V CA -3.375 58.739 62.300 -0.310 0.000 0.989 116 V CB 1.930 33.653 31.823 -0.166 0.000 1.040 116 V HN 0.434 nan 8.190 nan 0.000 0.434 117 P HA 0.244 nan 4.420 nan 0.000 0.268 117 P C 0.426 177.231 177.300 -0.826 0.000 1.204 117 P CA 0.367 62.985 63.100 -0.803 0.000 0.768 117 P CB 0.968 31.947 31.700 -1.200 0.000 0.842 118 V N -0.599 119.010 119.914 -0.508 0.000 3.411 118 V HA 0.323 4.450 4.120 0.011 0.000 0.287 118 V C 0.125 176.324 176.094 0.176 0.000 1.543 118 V CA 0.420 62.648 62.300 -0.120 0.000 1.028 118 V CB -0.454 31.344 31.823 -0.043 0.000 0.840 118 V HN 0.583 nan 8.190 nan 0.000 0.435 119 H N -0.185 118.893 119.070 0.013 0.000 2.947 119 H HA 0.419 4.982 4.556 0.012 0.000 0.354 119 H C -2.090 173.348 175.328 0.182 0.000 1.085 119 H CA -0.574 55.570 56.048 0.160 0.000 1.253 119 H CB 2.406 32.198 29.762 0.050 0.000 1.757 119 H HN 0.266 nan 8.280 nan 0.000 0.523 120 F N 4.290 124.002 119.950 -0.397 0.000 2.438 120 F HA 0.078 4.611 4.527 0.010 0.000 0.356 120 F C 0.712 176.270 175.800 -0.402 0.000 1.099 120 F CA 0.203 57.967 58.000 -0.393 0.000 1.185 120 F CB 0.821 39.330 39.000 -0.819 0.000 1.115 120 F HN 0.694 nan 8.300 nan 0.000 0.526 121 D N 3.298 123.381 120.400 -0.527 0.000 2.468 121 D HA 0.431 5.077 4.640 0.011 0.000 0.243 121 D C -0.287 175.857 176.300 -0.260 0.000 0.994 121 D CA 1.072 54.940 54.000 -0.220 0.000 0.932 121 D CB 0.468 41.194 40.800 -0.123 0.000 1.078 121 D HN 0.626 nan 8.370 nan 0.000 0.473 122 A N 0.000 122.521 122.820 -0.498 0.000 2.254 122 A HA 0.000 4.327 4.320 0.011 0.000 0.244 122 A CA 0.000 51.911 52.037 -0.210 0.000 0.836 122 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486