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 9rsa_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM 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 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 1.306 121.518 120.200 0.019 0.000 2.343 2 E HA 0.242 4.592 4.350 0.000 0.000 0.269 2 E C 0.041 176.661 176.600 0.032 0.000 1.047 2 E CA -0.589 55.826 56.400 0.025 0.000 0.874 2 E CB 0.857 30.572 29.700 0.024 0.000 1.033 2 E HN 0.332 nan 8.360 nan 0.000 0.409 3 T N -0.835 113.741 114.554 0.036 0.000 2.813 3 T HA 0.293 4.644 4.350 0.000 0.000 0.297 3 T C 1.225 175.960 174.700 0.057 0.000 1.036 3 T CA -0.211 61.914 62.100 0.042 0.000 1.044 3 T CB 1.316 70.208 68.868 0.039 0.000 0.993 3 T HN 0.614 nan 8.240 nan 0.000 0.535 4 A N 0.882 123.739 122.820 0.061 0.000 2.019 4 A HA 0.213 4.533 4.320 0.000 0.000 0.219 4 A C 2.538 180.190 177.584 0.115 0.000 1.164 4 A CA 1.529 53.617 52.037 0.086 0.000 0.644 4 A CB -1.365 17.679 19.000 0.073 0.000 0.805 4 A HN 1.164 nan 8.150 nan 0.000 0.449 5 A N -0.302 122.570 122.820 0.086 0.000 1.898 5 A HA 0.319 4.639 4.320 0.000 0.000 0.214 5 A C 2.443 180.121 177.584 0.156 0.000 1.183 5 A CA 1.527 53.627 52.037 0.105 0.000 0.622 5 A CB -0.849 18.179 19.000 0.046 0.000 0.824 5 A HN 0.950 nan 8.150 nan 0.000 0.444 6 A N -0.010 122.872 122.820 0.103 0.000 1.972 6 A HA -0.142 4.178 4.320 0.000 0.000 0.219 6 A C 2.096 179.726 177.584 0.076 0.000 1.169 6 A CA 1.939 54.026 52.037 0.082 0.000 0.635 6 A CB -0.406 18.625 19.000 0.051 0.000 0.810 6 A HN 0.548 nan 8.150 nan 0.000 0.446 7 K N -1.348 119.104 120.400 0.087 0.000 2.025 7 K HA -0.153 4.167 4.320 0.000 0.000 0.207 7 K C 1.800 178.432 176.600 0.054 0.000 1.049 7 K CA 1.603 57.924 56.287 0.057 0.000 0.933 7 K CB -0.367 32.177 32.500 0.072 0.000 0.714 7 K HN 0.379 nan 8.250 nan 0.000 0.438 8 F N 2.310 122.277 119.950 0.030 0.000 2.091 8 F HA -0.226 4.301 4.527 0.000 0.000 0.299 8 F C 1.791 177.621 175.800 0.050 0.000 1.103 8 F CA 1.967 60.020 58.000 0.087 0.000 1.228 8 F CB -0.053 39.009 39.000 0.104 0.000 0.984 8 F HN 0.171 nan 8.300 nan 0.000 0.477 9 E N -0.140 120.111 120.200 0.084 0.000 2.051 9 E HA -0.265 4.085 4.350 0.000 0.000 0.192 9 E C 2.319 178.858 176.600 -0.102 0.000 0.991 9 E CA 1.334 57.736 56.400 0.003 0.000 0.799 9 E CB -0.328 29.430 29.700 0.097 0.000 0.748 9 E HN 0.410 nan 8.360 nan 0.000 0.449 10 R N 1.089 121.536 120.500 -0.089 0.000 2.073 10 R HA -0.190 4.151 4.340 0.000 0.000 0.234 10 R C 2.195 178.386 176.300 -0.183 0.000 1.134 10 R CA 1.720 57.763 56.100 -0.096 0.000 0.952 10 R CB 0.001 30.257 30.300 -0.073 0.000 0.850 10 R HN 0.183 nan 8.270 nan 0.000 0.433 11 Q N -1.378 118.192 119.800 -0.382 0.000 2.123 11 Q HA -0.108 4.232 4.340 0.000 0.000 0.199 11 Q C 1.016 176.309 176.000 -1.178 0.000 0.966 11 Q CA 1.050 56.407 55.803 -0.744 0.000 0.845 11 Q CB 0.307 28.465 28.738 -0.967 0.000 0.907 11 Q HN 0.599 nan 8.270 nan 0.000 0.439 12 H N -2.277 116.397 119.070 -0.660 0.000 3.233 12 H HA 0.249 4.805 4.556 0.000 0.000 0.263 12 H C -0.050 175.025 175.328 -0.422 0.000 1.168 12 H CA -0.022 55.553 56.048 -0.787 0.000 1.159 12 H CB 0.874 29.957 29.762 -1.130 0.000 1.593 12 H HN 0.096 nan 8.280 nan 0.000 0.580 13 M N 1.247 120.759 119.600 -0.148 0.000 2.238 13 M HA 0.203 4.684 4.480 0.000 0.000 0.350 13 M C -0.371 175.962 176.300 0.056 0.000 1.138 13 M CA -0.240 55.050 55.300 -0.016 0.000 1.040 13 M CB 1.571 34.176 32.600 0.008 0.000 1.639 13 M HN -0.033 nan 8.290 nan 0.000 0.451 14 D N 0.857 121.264 120.400 0.011 0.000 2.772 14 D HA 0.301 4.941 4.640 0.000 0.000 0.326 14 D C 0.324 176.665 176.300 0.069 0.000 1.207 14 D CA 0.031 54.027 54.000 -0.007 0.000 0.777 14 D CB 0.644 41.393 40.800 -0.085 0.000 1.169 14 D HN 0.425 nan 8.370 nan 0.000 0.506 15 S N -0.715 115.025 115.700 0.066 0.000 2.442 15 S HA -0.160 4.310 4.470 0.000 0.000 0.236 15 S C 1.979 176.629 174.600 0.083 0.000 1.007 15 S CA 1.180 59.429 58.200 0.082 0.000 0.965 15 S CB -0.036 63.200 63.200 0.061 0.000 0.773 15 S HN 0.556 nan 8.310 nan 0.000 0.504 16 S N 1.224 116.967 115.700 0.073 0.000 2.515 16 S HA -0.016 4.454 4.470 0.000 0.000 0.231 16 S C 0.845 175.482 174.600 0.063 0.000 0.987 16 S CA 0.633 58.866 58.200 0.055 0.000 0.936 16 S CB -0.492 62.728 63.200 0.033 0.000 0.766 16 S HN 0.558 nan 8.310 nan 0.000 0.528 17 T N -0.883 113.737 114.554 0.110 0.000 2.876 17 T HA 0.596 4.946 4.350 0.000 0.000 0.289 17 T C 0.728 175.428 174.700 0.000 0.000 1.014 17 T CA -0.135 61.995 62.100 0.050 0.000 0.986 17 T CB 1.827 70.730 68.868 0.059 0.000 1.021 17 T HN 0.155 nan 8.240 nan 0.000 0.458 18 S N 1.116 116.743 115.700 -0.121 0.000 2.496 18 S HA 0.523 4.993 4.470 0.000 0.000 0.224 18 S C 0.826 175.176 174.600 -0.417 0.000 0.996 18 S CA 0.117 58.224 58.200 -0.156 0.000 0.927 18 S CB -0.356 62.784 63.200 -0.099 0.000 0.774 18 S HN 1.533 nan 8.310 nan 0.000 0.524 19 A N 0.131 122.560 122.820 -0.652 0.000 2.586 19 A HA 0.768 5.088 4.320 0.000 0.000 0.291 19 A C -0.532 176.547 177.584 -0.843 0.000 1.062 19 A CA -0.540 50.972 52.037 -0.875 0.000 0.666 19 A CB 0.152 18.906 19.000 -0.411 0.000 1.281 19 A HN 1.062 nan 8.150 nan 0.000 0.421 20 A N 0.975 123.317 122.820 -0.795 0.000 2.566 20 A HA 0.437 4.757 4.320 0.000 0.000 0.245 20 A C 1.577 178.899 177.584 -0.436 0.000 1.056 20 A CA 0.703 52.207 52.037 -0.889 0.000 0.757 20 A CB -0.406 18.248 19.000 -0.576 0.000 0.979 20 A HN 2.210 nan 8.150 nan 0.000 0.508 21 S N 2.496 118.032 115.700 -0.274 0.000 2.343 21 S HA -0.014 4.456 4.470 0.000 0.000 0.219 21 S C 1.004 175.582 174.600 -0.038 0.000 1.033 21 S CA 1.422 59.580 58.200 -0.070 0.000 1.014 21 S CB -0.617 62.612 63.200 0.048 0.000 0.915 21 S HN 2.085 nan 8.310 nan 0.000 0.435 22 S N -0.235 115.479 115.700 0.023 0.000 2.790 22 S HA 0.513 4.983 4.470 0.000 0.000 0.292 22 S C 0.744 175.386 174.600 0.071 0.000 1.197 22 S CA -0.022 58.197 58.200 0.031 0.000 0.851 22 S CB 0.769 63.989 63.200 0.033 0.000 1.217 22 S HN 0.699 nan 8.310 nan 0.000 0.526 23 S N 0.325 116.060 115.700 0.058 0.000 2.507 23 S HA -0.002 4.468 4.470 0.000 0.000 0.235 23 S C 1.065 175.720 174.600 0.092 0.000 0.988 23 S CA 1.007 59.250 58.200 0.071 0.000 0.944 23 S CB -0.748 62.481 63.200 0.048 0.000 0.762 23 S HN 0.629 nan 8.310 nan 0.000 0.526 24 N N 0.172 118.925 118.700 0.088 0.000 2.299 24 N HA 0.091 4.831 4.740 0.000 0.000 0.187 24 N C 0.987 176.542 175.510 0.075 0.000 1.099 24 N CA 0.014 53.107 53.050 0.072 0.000 0.867 24 N CB -0.338 38.173 38.487 0.040 0.000 0.974 24 N HN 0.574 nan 8.380 nan 0.000 0.477 25 Y N 1.196 121.487 120.300 -0.015 0.000 2.040 25 Y HA -0.360 4.190 4.550 0.000 0.000 0.275 25 Y C 2.441 178.295 175.900 -0.077 0.000 1.171 25 Y CA 2.009 60.077 58.100 -0.054 0.000 1.123 25 Y CB -0.650 37.782 38.460 -0.046 0.000 0.963 25 Y HN 0.081 nan 8.280 nan 0.000 0.493 26 c N 1.013 119.634 118.600 0.034 0.000 2.413 26 c HA -0.220 4.350 4.570 0.000 0.000 0.277 26 c C 2.505 176.514 174.090 -0.135 0.000 1.265 26 c CA 1.399 57.689 56.329 -0.066 0.000 1.752 26 c CB -1.448 41.136 42.510 0.124 0.000 1.998 26 c HN 0.660 nan 8.230 nan 0.000 0.489 27 N N 0.610 119.322 118.700 0.021 0.000 2.120 27 N HA -0.111 4.629 4.740 0.000 0.000 0.188 27 N C 1.890 177.368 175.510 -0.052 0.000 1.024 27 N CA 1.196 54.297 53.050 0.085 0.000 0.852 27 N CB -0.507 38.041 38.487 0.102 0.000 1.003 27 N HN 0.592 nan 8.380 nan 0.000 0.424 28 Q N 0.339 120.056 119.800 -0.138 0.000 2.016 28 Q HA 0.047 4.387 4.340 0.000 0.000 0.200 28 Q C 2.090 177.920 176.000 -0.284 0.000 0.978 28 Q CA 0.963 56.651 55.803 -0.190 0.000 0.833 28 Q CB -0.377 28.239 28.738 -0.203 0.000 0.895 28 Q HN 0.404 nan 8.270 nan 0.000 0.427 29 M N -0.237 119.064 119.600 -0.498 0.000 2.175 29 M HA -0.048 4.432 4.480 0.000 0.000 0.264 29 M C 2.102 178.226 176.300 -0.293 0.000 1.063 29 M CA 1.009 55.956 55.300 -0.589 0.000 1.119 29 M CB -0.702 31.138 32.600 -1.267 0.000 1.377 29 M HN 0.184 nan 8.290 nan 0.000 0.415 30 M N 0.339 119.785 119.600 -0.258 0.000 2.082 30 M HA -0.213 4.267 4.480 0.000 0.000 0.258 30 M C 2.136 178.374 176.300 -0.103 0.000 1.069 30 M CA 1.723 56.901 55.300 -0.204 0.000 1.102 30 M CB -1.368 30.905 32.600 -0.544 0.000 1.336 30 M HN 0.261 nan 8.290 nan 0.000 0.404 31 K N 0.538 120.883 120.400 -0.090 0.000 1.985 31 K HA -0.144 4.176 4.320 0.000 0.000 0.210 31 K C 2.063 178.626 176.600 -0.062 0.000 1.047 31 K CA 2.163 58.421 56.287 -0.049 0.000 0.932 31 K CB -0.133 32.340 32.500 -0.044 0.000 0.716 31 K HN 0.378 nan 8.250 nan 0.000 0.439 32 S N 0.192 115.833 115.700 -0.098 0.000 2.469 32 S HA -0.051 4.419 4.470 0.000 0.000 0.238 32 S C 1.500 176.055 174.600 -0.074 0.000 0.998 32 S CA 0.552 58.698 58.200 -0.090 0.000 0.957 32 S CB -0.156 62.973 63.200 -0.118 0.000 0.764 32 S HN 0.239 nan 8.310 nan 0.000 0.514 33 R N 1.180 121.638 120.500 -0.069 0.000 2.334 33 R HA 0.278 4.618 4.340 0.000 0.000 0.220 33 R C 0.093 176.368 176.300 -0.042 0.000 0.917 33 R CA 0.051 56.126 56.100 -0.043 0.000 1.073 33 R CB -1.091 29.214 30.300 0.009 0.000 1.056 33 R HN 0.393 nan 8.270 nan 0.000 0.506 34 N N 0.208 118.888 118.700 -0.033 0.000 2.782 34 N HA -0.161 4.579 4.740 0.000 0.000 0.251 34 N C 0.163 175.666 175.510 -0.010 0.000 1.101 34 N CA 0.529 53.569 53.050 -0.015 0.000 0.764 34 N CB -1.377 37.101 38.487 -0.017 0.000 1.122 34 N HN 0.271 nan 8.380 nan 0.000 0.561 35 L N -1.258 119.953 121.223 -0.021 0.000 2.611 35 L HA 0.126 4.466 4.340 0.000 0.000 0.229 35 L C 1.104 178.006 176.870 0.054 0.000 1.137 35 L CA 0.587 55.416 54.840 -0.019 0.000 0.901 35 L CB 0.234 42.242 42.059 -0.085 0.000 1.098 35 L HN 0.033 nan 8.230 nan 0.000 0.456 36 T N -1.525 113.082 114.554 0.087 0.000 3.170 36 T HA 0.064 4.415 4.350 0.000 0.000 0.288 36 T C 1.499 176.343 174.700 0.240 0.000 0.992 36 T CA -0.160 62.046 62.100 0.176 0.000 0.909 36 T CB 0.635 69.585 68.868 0.137 0.000 1.133 36 T HN 0.111 nan 8.240 nan 0.000 0.530 37 K N 1.451 121.952 120.400 0.168 0.000 1.969 37 K HA -0.113 4.208 4.320 0.000 0.000 0.216 37 K C 1.070 177.812 176.600 0.237 0.000 1.048 37 K CA 1.835 58.219 56.287 0.161 0.000 0.948 37 K CB 0.159 32.703 32.500 0.074 0.000 0.726 37 K HN 0.097 nan 8.250 nan 0.000 0.442 38 D N -0.786 119.663 120.400 0.082 0.000 2.449 38 D HA 0.061 4.701 4.640 0.000 0.000 0.210 38 D C -0.191 175.759 176.300 -0.584 0.000 1.094 38 D CA 0.191 54.101 54.000 -0.151 0.000 0.846 38 D CB 0.742 41.478 40.800 -0.106 0.000 1.003 38 D HN 0.290 nan 8.370 nan 0.000 0.504 39 R N -1.423 118.920 120.500 -0.262 0.000 2.712 39 R HA 0.472 4.813 4.340 0.000 0.000 0.272 39 R C -1.428 174.939 176.300 0.111 0.000 1.032 39 R CA -0.704 55.258 56.100 -0.229 0.000 0.874 39 R CB 0.341 30.540 30.300 -0.167 0.000 1.256 39 R HN -0.223 nan 8.270 nan 0.000 0.468 40 c N 1.940 120.638 118.600 0.163 0.000 2.464 40 c HA 0.296 4.866 4.570 0.000 0.000 0.370 40 c C 0.337 174.526 174.090 0.164 0.000 1.267 40 c CA -0.304 56.149 56.329 0.208 0.000 1.781 40 c CB -0.218 42.372 42.510 0.134 0.000 2.431 40 c HN 0.718 nan 8.230 nan 0.000 0.556 41 K N 5.935 126.456 120.400 0.202 0.000 2.379 41 K HA 0.109 4.429 4.320 0.000 0.000 0.284 41 K C -1.177 175.554 176.600 0.219 0.000 1.044 41 K CA -0.901 55.467 56.287 0.135 0.000 0.974 41 K CB 0.936 33.472 32.500 0.060 0.000 0.962 41 K HN 0.399 nan 8.250 nan 0.000 0.474 42 P HA -0.112 nan 4.420 nan 0.000 0.216 42 P C -0.146 177.271 177.300 0.194 0.000 1.153 42 P CA 0.773 63.959 63.100 0.145 0.000 0.848 42 P CB 0.202 31.949 31.700 0.077 0.000 0.787 43 V N -1.027 118.963 119.914 0.127 0.000 3.007 43 V HA 0.630 4.751 4.120 0.000 0.000 0.311 43 V C -0.667 175.421 176.094 -0.009 0.000 1.120 43 V CA -0.699 61.652 62.300 0.085 0.000 0.980 43 V CB 1.792 33.658 31.823 0.071 0.000 1.033 43 V HN 0.072 nan 8.190 nan 0.000 0.429 44 N N 0.014 118.665 118.700 -0.080 0.000 3.171 44 N HA 0.547 5.287 4.740 0.000 0.000 0.239 44 N C -1.520 173.792 175.510 -0.331 0.000 1.275 44 N CA -0.270 52.631 53.050 -0.248 0.000 0.920 44 N CB 2.335 40.580 38.487 -0.404 0.000 1.554 44 N HN 0.747 nan 8.380 nan 0.000 0.504 45 T N 1.796 116.041 114.554 -0.516 0.000 2.861 45 T HA 0.580 4.930 4.350 0.000 0.000 0.287 45 T C -1.209 173.056 174.700 -0.725 0.000 1.003 45 T CA -0.231 61.526 62.100 -0.571 0.000 0.977 45 T CB 0.408 68.758 68.868 -0.863 0.000 0.996 45 T HN 0.261 nan 8.240 nan 0.000 0.448 46 F N 1.486 121.274 119.950 -0.271 0.000 2.443 46 F HA 0.627 5.154 4.527 0.000 0.000 0.335 46 F C 0.024 175.607 175.800 -0.362 0.000 1.104 46 F CA -0.937 56.882 58.000 -0.302 0.000 1.013 46 F CB 1.538 40.394 39.000 -0.239 0.000 1.136 46 F HN 0.181 nan 8.300 nan 0.000 0.470 47 V N 2.960 122.790 119.914 -0.140 0.000 2.459 47 V HA 0.267 4.388 4.120 0.000 0.000 0.295 47 V C -0.227 175.789 176.094 -0.130 0.000 1.029 47 V CA -0.855 61.400 62.300 -0.075 0.000 0.874 47 V CB 1.333 33.192 31.823 0.060 0.000 0.985 47 V HN 0.651 nan 8.190 nan 0.000 0.438 48 H N 4.341 123.453 119.070 0.070 0.000 2.508 48 H HA 0.498 5.054 4.556 0.000 0.000 0.224 48 H C -0.469 174.884 175.328 0.041 0.000 1.723 48 H CA -0.204 55.870 56.048 0.044 0.000 1.251 48 H CB 0.469 30.229 29.762 -0.003 0.000 1.627 48 H HN 0.660 nan 8.280 nan 0.000 0.543 49 E N 0.758 121.038 120.200 0.134 0.000 2.433 49 E HA 0.157 4.507 4.350 0.000 0.000 0.278 49 E C -0.162 176.493 176.600 0.091 0.000 0.976 49 E CA -0.761 55.702 56.400 0.104 0.000 0.793 49 E CB 2.022 31.781 29.700 0.097 0.000 1.311 49 E HN 0.389 nan 8.360 nan 0.000 0.460 50 S N 0.255 116.000 115.700 0.075 0.000 2.566 50 S HA -0.020 4.450 4.470 0.000 0.000 0.280 50 S C 1.182 175.828 174.600 0.077 0.000 1.343 50 S CA -0.408 57.832 58.200 0.067 0.000 1.036 50 S CB 0.494 63.726 63.200 0.053 0.000 0.866 50 S HN 0.568 nan 8.310 nan 0.000 0.526 51 L N 2.818 124.086 121.223 0.075 0.000 2.046 51 L HA 0.062 4.402 4.340 0.000 0.000 0.208 51 L C 2.609 179.521 176.870 0.070 0.000 1.077 51 L CA 2.373 57.266 54.840 0.089 0.000 0.747 51 L CB -1.629 40.481 42.059 0.084 0.000 0.896 51 L HN 0.961 nan 8.230 nan 0.000 0.432 52 A N -0.582 122.269 122.820 0.052 0.000 1.892 52 A HA -0.262 4.059 4.320 0.000 0.000 0.218 52 A C 2.014 179.620 177.584 0.038 0.000 1.188 52 A CA 2.122 54.182 52.037 0.038 0.000 0.631 52 A CB -0.951 18.069 19.000 0.034 0.000 0.822 52 A HN 0.548 nan 8.150 nan 0.000 0.447 53 D N -0.557 119.872 120.400 0.049 0.000 2.178 53 D HA -0.067 4.573 4.640 0.000 0.000 0.202 53 D C 2.029 178.359 176.300 0.050 0.000 0.974 53 D CA 1.353 55.384 54.000 0.051 0.000 0.841 53 D CB -0.281 40.555 40.800 0.060 0.000 0.953 53 D HN 0.266 nan 8.370 nan 0.000 0.478 54 V N 0.731 120.687 119.914 0.069 0.000 2.488 54 V HA -0.185 3.935 4.120 0.000 0.000 0.246 54 V C 2.338 178.437 176.094 0.007 0.000 1.046 54 V CA 1.250 63.597 62.300 0.079 0.000 1.053 54 V CB -0.536 31.393 31.823 0.176 0.000 0.679 54 V HN 0.146 nan 8.190 nan 0.000 0.458 55 Q N 0.463 120.261 119.800 -0.003 0.000 2.170 55 Q HA -0.141 4.200 4.340 0.000 0.000 0.203 55 Q C 2.363 178.311 176.000 -0.086 0.000 0.976 55 Q CA 1.627 57.390 55.803 -0.066 0.000 0.858 55 Q CB -0.457 28.258 28.738 -0.039 0.000 0.907 55 Q HN 0.659 nan 8.270 nan 0.000 0.433 56 A N 0.471 123.264 122.820 -0.045 0.000 2.070 56 A HA -0.121 4.199 4.320 0.000 0.000 0.220 56 A C 2.227 179.757 177.584 -0.090 0.000 1.159 56 A CA 1.013 53.024 52.037 -0.044 0.000 0.656 56 A CB -0.478 18.524 19.000 0.004 0.000 0.800 56 A HN 0.223 nan 8.150 nan 0.000 0.453 57 V N -1.090 118.762 119.914 -0.103 0.000 2.720 57 V HA -0.277 3.844 4.120 0.000 0.000 0.256 57 V C 2.260 178.207 176.094 -0.245 0.000 1.082 57 V CA 1.675 63.894 62.300 -0.134 0.000 1.101 57 V CB -1.068 30.711 31.823 -0.075 0.000 0.693 57 V HN 0.714 nan 8.190 nan 0.000 0.479 58 c N 0.815 119.206 118.600 -0.349 0.000 2.466 58 c HA -0.027 4.543 4.570 0.000 0.000 0.283 58 c C 2.321 175.900 174.090 -0.851 0.000 1.472 58 c CA 1.108 57.017 56.329 -0.700 0.000 1.765 58 c CB -1.526 40.653 42.510 -0.552 0.000 1.724 58 c HN 0.729 nan 8.230 nan 0.000 0.560 59 S N -1.517 113.937 115.700 -0.410 0.000 2.749 59 S HA 0.214 4.684 4.470 0.000 0.000 0.246 59 S C 0.314 174.867 174.600 -0.079 0.000 1.023 59 S CA -0.446 57.618 58.200 -0.227 0.000 1.012 59 S CB -0.020 63.130 63.200 -0.083 0.000 0.942 59 S HN 0.688 nan 8.310 nan 0.000 0.531 60 Q N 1.702 121.418 119.800 -0.140 0.000 3.014 60 Q HA 0.341 4.681 4.340 0.000 0.000 0.208 60 Q C -0.057 175.882 176.000 -0.100 0.000 1.154 60 Q CA -0.708 54.866 55.803 -0.382 0.000 0.459 60 Q CB 0.169 28.376 28.738 -0.884 0.000 5.395 60 Q HN 0.298 nan 8.270 nan 0.000 0.328 61 K N 2.320 122.575 120.400 -0.242 0.000 2.349 61 K HA 0.027 4.348 4.320 0.000 0.000 0.289 61 K C -0.568 175.989 176.600 -0.072 0.000 1.064 61 K CA 0.051 56.324 56.287 -0.024 0.000 0.947 61 K CB 0.170 32.663 32.500 -0.012 0.000 1.007 61 K HN 0.433 nan 8.250 nan 0.000 0.478 62 N N 3.989 122.599 118.700 -0.150 0.000 2.475 62 N HA 0.096 4.836 4.740 0.000 0.000 0.267 62 N C -0.686 174.634 175.510 -0.317 0.000 1.169 62 N CA -0.377 52.361 53.050 -0.520 0.000 0.947 62 N CB 0.767 39.017 38.487 -0.395 0.000 1.061 62 N HN 0.403 nan 8.380 nan 0.000 0.466 63 V N 0.228 119.928 119.914 -0.357 0.000 3.130 63 V HA 0.812 4.932 4.120 0.000 0.000 0.310 63 V C -0.295 175.677 176.094 -0.203 0.000 1.158 63 V CA -1.217 60.953 62.300 -0.217 0.000 1.029 63 V CB 1.018 32.742 31.823 -0.165 0.000 1.057 63 V HN 0.696 nan 8.190 nan 0.000 0.436 64 A N 0.792 123.530 122.820 -0.136 0.000 2.354 64 A HA 0.637 4.957 4.320 0.000 0.000 0.269 64 A C 0.355 177.878 177.584 -0.100 0.000 1.109 64 A CA -0.165 51.808 52.037 -0.107 0.000 0.800 64 A CB 0.092 19.046 19.000 -0.076 0.000 1.045 64 A HN 1.154 nan 8.150 nan 0.000 0.489 65 c N 1.215 119.761 118.600 -0.091 0.000 2.480 65 c HA 0.222 4.792 4.570 0.000 0.000 0.358 65 c C 2.119 176.174 174.090 -0.059 0.000 1.309 65 c CA -0.441 55.842 56.329 -0.078 0.000 2.465 65 c CB 0.435 42.899 42.510 -0.076 0.000 2.379 65 c HN 1.057 nan 8.230 nan 0.000 0.642 66 K N 1.216 121.589 120.400 -0.045 0.000 2.152 66 K HA -0.175 4.145 4.320 0.000 0.000 0.206 66 K C 1.322 177.903 176.600 -0.032 0.000 1.048 66 K CA 2.031 58.301 56.287 -0.029 0.000 0.933 66 K CB -0.190 32.305 32.500 -0.007 0.000 0.721 66 K HN 0.749 nan 8.250 nan 0.000 0.447 67 N N -0.846 117.826 118.700 -0.045 0.000 2.461 67 N HA 0.014 4.755 4.740 0.000 0.000 0.188 67 N C 0.953 176.439 175.510 -0.040 0.000 1.134 67 N CA 0.876 53.900 53.050 -0.044 0.000 0.878 67 N CB 0.616 39.067 38.487 -0.059 0.000 0.972 67 N HN 0.207 nan 8.380 nan 0.000 0.456 68 G N -0.591 108.184 108.800 -0.042 0.000 2.241 68 G HA2 -0.321 3.639 3.960 0.000 0.000 0.244 68 G HA3 -0.321 3.639 3.960 0.000 0.000 0.244 68 G C -0.204 174.670 174.900 -0.044 0.000 0.998 68 G CA 0.283 45.358 45.100 -0.040 0.000 0.621 68 G HN 0.711 nan 8.290 nan 0.000 0.519 69 Q N 0.416 120.189 119.800 -0.046 0.000 2.306 69 Q HA 0.588 4.928 4.340 0.000 0.000 0.241 69 Q C 0.561 176.527 176.000 -0.056 0.000 0.948 69 Q CA 0.090 55.868 55.803 -0.042 0.000 0.886 69 Q CB 0.796 29.515 28.738 -0.031 0.000 1.227 69 Q HN 0.519 nan 8.270 nan 0.000 0.457 70 T N -1.418 113.104 114.554 -0.053 0.000 3.218 70 T HA 0.110 4.460 4.350 0.000 0.000 0.241 70 T C 0.166 174.814 174.700 -0.086 0.000 0.929 70 T CA -0.633 61.414 62.100 -0.088 0.000 0.979 70 T CB -0.684 68.132 68.868 -0.087 0.000 1.129 70 T HN 0.744 nan 8.240 nan 0.000 0.559 71 N N -0.173 118.505 118.700 -0.036 0.000 2.273 71 N HA 0.112 4.852 4.740 0.000 0.000 0.231 71 N C -0.386 175.135 175.510 0.019 0.000 1.134 71 N CA -0.456 52.645 53.050 0.086 0.000 0.856 71 N CB -0.454 38.134 38.487 0.167 0.000 1.068 71 N HN 0.323 nan 8.380 nan 0.000 0.510 72 c N 0.899 119.397 118.600 -0.170 0.000 2.370 72 c HA 0.548 5.119 4.570 0.000 0.000 0.354 72 c C -0.606 173.217 174.090 -0.446 0.000 1.218 72 c CA -0.332 55.895 56.329 -0.170 0.000 2.154 72 c CB -0.559 41.859 42.510 -0.153 0.000 2.391 72 c HN 0.375 nan 8.230 nan 0.000 0.540 73 Y N 0.995 121.219 120.300 -0.126 0.000 2.442 73 Y HA 0.455 5.005 4.550 0.001 0.000 0.344 73 Y C 0.003 175.813 175.900 -0.150 0.000 0.976 73 Y CA -0.467 57.554 58.100 -0.132 0.000 1.040 73 Y CB 1.202 39.578 38.460 -0.139 0.000 1.228 73 Y HN 0.589 nan 8.280 nan 0.000 0.451 74 Q N 2.475 122.255 119.800 -0.034 0.000 2.307 74 Q HA 0.443 4.784 4.340 0.000 0.000 0.262 74 Q C -0.634 175.318 176.000 -0.080 0.000 0.961 74 Q CA -0.825 54.944 55.803 -0.056 0.000 0.882 74 Q CB 1.234 29.927 28.738 -0.075 0.000 1.264 74 Q HN 0.813 nan 8.270 nan 0.000 0.446 75 S N 3.157 118.854 115.700 -0.005 0.000 2.562 75 S HA 0.050 4.520 4.470 0.000 0.000 0.281 75 S C 0.487 175.161 174.600 0.125 0.000 1.333 75 S CA -0.354 57.844 58.200 -0.002 0.000 1.052 75 S CB 0.374 63.619 63.200 0.075 0.000 0.884 75 S HN 0.651 nan 8.310 nan 0.000 0.506 76 Y N 2.237 122.630 120.300 0.156 0.000 2.145 76 Y HA 0.023 4.573 4.550 0.000 0.000 0.286 76 Y C 1.800 177.847 175.900 0.245 0.000 1.145 76 Y CA 0.731 58.923 58.100 0.153 0.000 1.148 76 Y CB -0.734 37.783 38.460 0.095 0.000 0.981 76 Y HN 0.587 nan 8.280 nan 0.000 0.507 77 S N -0.668 115.228 115.700 0.326 0.000 2.722 77 S HA 0.379 4.849 4.470 0.000 0.000 0.292 77 S C 0.171 174.708 174.600 -0.105 0.000 1.135 77 S CA -0.659 57.632 58.200 0.151 0.000 1.003 77 S CB 1.235 64.495 63.200 0.100 0.000 1.067 77 S HN 0.287 nan 8.310 nan 0.000 0.546 78 T N 0.119 114.503 114.554 -0.284 0.000 2.868 78 T HA 0.653 5.003 4.350 0.000 0.000 0.292 78 T C -0.225 174.401 174.700 -0.122 0.000 1.028 78 T CA -0.530 61.338 62.100 -0.387 0.000 1.059 78 T CB 0.077 68.755 68.868 -0.317 0.000 0.991 78 T HN 0.500 nan 8.240 nan 0.000 0.531 79 M N 1.028 120.589 119.600 -0.064 0.000 2.593 79 M HA 0.407 4.887 4.480 0.000 0.000 0.290 79 M C -0.133 176.193 176.300 0.044 0.000 1.244 79 M CA -0.954 54.356 55.300 0.018 0.000 0.857 79 M CB 2.576 35.212 32.600 0.060 0.000 1.738 79 M HN 0.649 nan 8.290 nan 0.000 0.461 80 S N 2.800 118.544 115.700 0.073 0.000 2.481 80 S HA 0.601 5.072 4.470 0.000 0.000 0.276 80 S C -0.652 174.078 174.600 0.216 0.000 1.247 80 S CA -0.633 57.629 58.200 0.102 0.000 1.053 80 S CB -0.281 62.961 63.200 0.071 0.000 0.925 80 S HN 0.566 nan 8.310 nan 0.000 0.491 81 I N 2.153 122.838 120.570 0.191 0.000 2.828 81 I HA 0.698 4.869 4.170 0.000 0.000 0.302 81 I C -0.999 175.229 176.117 0.185 0.000 1.101 81 I CA -0.670 60.741 61.300 0.184 0.000 1.031 81 I CB 2.532 40.598 38.000 0.110 0.000 1.231 81 I HN 0.339 nan 8.210 nan 0.000 0.427 82 T N 2.771 117.434 114.554 0.181 0.000 2.809 82 T HA 0.319 4.669 4.350 0.000 0.000 0.284 82 T C -0.877 173.917 174.700 0.155 0.000 0.992 82 T CA -0.350 61.861 62.100 0.184 0.000 0.957 82 T CB 1.221 70.226 68.868 0.227 0.000 0.942 82 T HN 0.554 nan 8.240 nan 0.000 0.439 83 D N 1.766 122.235 120.400 0.116 0.000 2.225 83 D HA 0.364 5.004 4.640 0.000 0.000 0.248 83 D C -0.689 175.688 176.300 0.129 0.000 1.096 83 D CA -0.190 53.860 54.000 0.083 0.000 0.863 83 D CB 1.083 41.929 40.800 0.077 0.000 1.156 83 D HN 0.521 nan 8.370 nan 0.000 0.450 84 c N 3.466 122.127 118.600 0.102 0.000 2.322 84 c HA 0.486 5.057 4.570 0.000 0.000 0.324 84 c C 0.059 174.264 174.090 0.190 0.000 1.249 84 c CA -0.826 55.588 56.329 0.142 0.000 1.453 84 c CB 0.684 43.210 42.510 0.026 0.000 2.145 84 c HN 0.545 nan 8.230 nan 0.000 0.466 85 R N 2.294 122.958 120.500 0.273 0.000 2.439 85 R HA 0.352 4.692 4.340 0.000 0.000 0.310 85 R C -0.284 176.160 176.300 0.240 0.000 0.955 85 R CA -0.195 56.046 56.100 0.235 0.000 0.853 85 R CB 0.637 31.015 30.300 0.130 0.000 1.171 85 R HN 0.836 nan 8.270 nan 0.000 0.449 86 E N 2.940 123.235 120.200 0.159 0.000 2.480 86 E HA 0.006 4.356 4.350 0.000 0.000 0.258 86 E C -0.438 176.088 176.600 -0.123 0.000 0.984 86 E CA 0.140 56.402 56.400 -0.230 0.000 0.930 86 E CB 0.592 30.153 29.700 -0.231 0.000 0.936 86 E HN 0.733 nan 8.360 nan 0.000 0.466 87 T N 1.168 115.626 114.554 -0.160 0.000 2.816 87 T HA 0.271 4.621 4.350 0.000 0.000 0.282 87 T C 1.336 175.993 174.700 -0.071 0.000 0.993 87 T CA -0.344 61.710 62.100 -0.075 0.000 0.994 87 T CB 1.488 70.321 68.868 -0.059 0.000 1.025 87 T HN 0.497 nan 8.240 nan 0.000 0.529 88 G N 0.228 109.005 108.800 -0.038 0.000 2.432 88 G HA2 -0.139 3.821 3.960 0.000 0.000 0.219 88 G HA3 -0.139 3.821 3.960 0.000 0.000 0.219 88 G C 1.608 176.488 174.900 -0.034 0.000 1.135 88 G CA 0.622 45.704 45.100 -0.029 0.000 0.767 88 G HN 0.700 nan 8.290 nan 0.000 0.550 89 S N -0.123 115.554 115.700 -0.039 0.000 2.489 89 S HA 0.110 4.581 4.470 0.000 0.000 0.228 89 S C 1.476 176.046 174.600 -0.050 0.000 0.995 89 S CA 0.274 58.452 58.200 -0.037 0.000 0.934 89 S CB -0.011 63.169 63.200 -0.033 0.000 0.771 89 S HN 0.398 nan 8.310 nan 0.000 0.522 90 S N 2.035 117.687 115.700 -0.080 0.000 2.552 90 S HA 0.205 4.675 4.470 0.000 0.000 0.289 90 S C -0.397 174.170 174.600 -0.054 0.000 1.304 90 S CA -0.088 58.049 58.200 -0.105 0.000 1.063 90 S CB 0.335 63.410 63.200 -0.208 0.000 0.848 90 S HN 0.158 nan 8.310 nan 0.000 0.499 91 K N 4.441 124.820 120.400 -0.035 0.000 2.668 91 K HA 0.253 4.573 4.320 0.000 0.000 0.246 91 K C -1.402 175.220 176.600 0.038 0.000 0.976 91 K CA -0.714 55.579 56.287 0.011 0.000 0.902 91 K CB 0.293 32.793 32.500 -0.000 0.000 1.172 91 K HN 0.671 nan 8.250 nan 0.000 0.452 92 Y N 5.863 126.147 120.300 -0.027 0.000 2.903 92 Y HA 0.005 4.556 4.550 0.000 0.000 0.338 92 Y C -1.285 174.610 175.900 -0.009 0.000 1.265 92 Y CA -0.238 57.855 58.100 -0.012 0.000 1.532 92 Y CB 0.836 39.294 38.460 -0.004 0.000 1.293 92 Y HN 0.586 nan 8.280 nan 0.000 0.609 93 P HA 0.028 nan 4.420 nan 0.000 0.262 93 P C -0.593 176.447 177.300 -0.434 0.000 1.304 93 P CA 0.426 62.816 63.100 -1.182 0.000 0.859 93 P CB 0.368 31.447 31.700 -1.036 0.000 1.310 94 N N 0.638 119.203 118.700 -0.225 0.000 3.250 94 N HA 0.074 4.814 4.740 0.000 0.000 0.307 94 N C -0.165 175.303 175.510 -0.071 0.000 1.355 94 N CA -0.134 52.847 53.050 -0.115 0.000 1.192 94 N CB -0.748 37.686 38.487 -0.089 0.000 1.478 94 N HN 0.134 nan 8.380 nan 0.000 0.543 95 c N 1.242 119.816 118.600 -0.043 0.000 2.523 95 c HA 0.294 4.864 4.570 0.000 0.000 0.406 95 c C 1.221 175.232 174.090 -0.132 0.000 1.449 95 c CA -0.807 55.483 56.329 -0.065 0.000 1.588 95 c CB -1.394 41.187 42.510 0.118 0.000 2.514 95 c HN 0.495 nan 8.230 nan 0.000 0.606 96 A N 3.835 126.464 122.820 -0.318 0.000 2.331 96 A HA 0.795 5.115 4.320 0.000 0.000 0.320 96 A C -1.170 176.121 177.584 -0.488 0.000 1.138 96 A CA -0.375 51.520 52.037 -0.237 0.000 0.790 96 A CB 0.596 19.523 19.000 -0.122 0.000 1.206 96 A HN 0.801 nan 8.150 nan 0.000 0.470 97 Y N 0.772 121.087 120.300 0.024 0.000 2.485 97 Y HA 0.500 5.050 4.550 0.001 0.000 0.345 97 Y C 0.342 176.269 175.900 0.045 0.000 0.998 97 Y CA -0.651 57.472 58.100 0.038 0.000 1.059 97 Y CB 2.135 40.624 38.460 0.048 0.000 1.234 97 Y HN 0.663 nan 8.280 nan 0.000 0.461 98 K N 1.801 122.319 120.400 0.197 0.000 2.227 98 K HA 0.408 4.728 4.320 0.000 0.000 0.280 98 K C -1.018 175.685 176.600 0.172 0.000 1.041 98 K CA -0.253 56.118 56.287 0.142 0.000 0.905 98 K CB 0.696 33.254 32.500 0.096 0.000 1.068 98 K HN 0.726 nan 8.250 nan 0.000 0.470 99 T N 3.012 117.657 114.554 0.151 0.000 2.767 99 T HA 0.241 4.591 4.350 0.000 0.000 0.284 99 T C -0.729 174.033 174.700 0.103 0.000 0.973 99 T CA -0.297 61.897 62.100 0.156 0.000 0.996 99 T CB 1.353 70.323 68.868 0.171 0.000 0.927 99 T HN 0.483 nan 8.240 nan 0.000 0.456 100 T N 3.638 118.251 114.554 0.097 0.000 2.840 100 T HA 0.407 4.757 4.350 0.000 0.000 0.287 100 T C -0.575 174.155 174.700 0.050 0.000 0.991 100 T CA -0.702 61.436 62.100 0.064 0.000 0.964 100 T CB 1.685 70.593 68.868 0.066 0.000 0.954 100 T HN 0.459 nan 8.240 nan 0.000 0.438 101 Q N 2.361 122.169 119.800 0.015 0.000 2.256 101 Q HA 0.784 5.124 4.340 0.000 0.000 0.257 101 Q C -1.063 174.940 176.000 0.004 0.000 0.936 101 Q CA -0.398 55.398 55.803 -0.011 0.000 0.903 101 Q CB 1.202 29.895 28.738 -0.075 0.000 1.263 101 Q HN 0.896 nan 8.270 nan 0.000 0.440 102 A N 3.725 126.556 122.820 0.018 0.000 2.599 102 A HA 0.707 5.027 4.320 0.000 0.000 0.290 102 A C -1.592 176.006 177.584 0.023 0.000 1.101 102 A CA -0.996 51.053 52.037 0.021 0.000 0.674 102 A CB 1.439 20.462 19.000 0.038 0.000 1.277 102 A HN 0.785 nan 8.150 nan 0.000 0.419 103 N N 0.693 119.400 118.700 0.011 0.000 2.518 103 N HA 0.548 5.288 4.740 0.000 0.000 0.254 103 N C -0.981 174.516 175.510 -0.022 0.000 0.979 103 N CA -0.323 52.723 53.050 -0.006 0.000 0.930 103 N CB 1.487 39.962 38.487 -0.020 0.000 1.152 103 N HN 0.540 nan 8.380 nan 0.000 0.505 104 K N 0.428 120.814 120.400 -0.023 0.000 2.480 104 K HA 0.416 4.736 4.320 0.000 0.000 0.258 104 K C -0.866 175.673 176.600 -0.101 0.000 0.990 104 K CA -0.879 55.389 56.287 -0.031 0.000 0.857 104 K CB 1.787 34.330 32.500 0.071 0.000 1.384 104 K HN 0.458 nan 8.250 nan 0.000 0.446 105 H N 1.477 120.584 119.070 0.061 0.000 2.707 105 H HA 0.213 4.769 4.556 0.000 0.000 0.359 105 H C 0.065 175.419 175.328 0.042 0.000 1.113 105 H CA 0.181 56.258 56.048 0.048 0.000 1.422 105 H CB 0.731 30.510 29.762 0.028 0.000 1.443 105 H HN 0.484 nan 8.280 nan 0.000 0.591 106 I N 0.114 120.759 120.570 0.124 0.000 2.603 106 I HA 0.529 4.699 4.170 0.000 0.000 0.300 106 I C -0.725 175.345 176.117 -0.079 0.000 1.017 106 I CA -0.948 60.369 61.300 0.029 0.000 1.098 106 I CB 1.816 39.900 38.000 0.140 0.000 1.279 106 I HN 0.318 nan 8.210 nan 0.000 0.437 107 I N 6.463 126.873 120.570 -0.267 0.000 2.439 107 I HA 0.484 4.655 4.170 0.000 0.000 0.285 107 I C -0.435 175.451 176.117 -0.384 0.000 1.021 107 I CA -0.926 60.222 61.300 -0.253 0.000 1.091 107 I CB 1.893 39.768 38.000 -0.208 0.000 1.242 107 I HN 0.562 nan 8.210 nan 0.000 0.439 108 V N 2.608 122.388 119.914 -0.224 0.000 2.864 108 V HA 0.943 5.063 4.120 0.000 0.000 0.314 108 V C -0.067 175.961 176.094 -0.110 0.000 1.073 108 V CA -0.695 61.486 62.300 -0.199 0.000 0.956 108 V CB 1.757 33.453 31.823 -0.212 0.000 1.023 108 V HN 0.740 nan 8.190 nan 0.000 0.435 109 A N 2.135 124.906 122.820 -0.081 0.000 2.301 109 A HA 0.760 5.080 4.320 0.000 0.000 0.312 109 A C -0.093 177.389 177.584 -0.170 0.000 1.182 109 A CA -0.345 51.657 52.037 -0.059 0.000 0.826 109 A CB 0.541 19.536 19.000 -0.008 0.000 1.134 109 A HN 1.144 nan 8.150 nan 0.000 0.501 110 c N 1.357 119.817 118.600 -0.232 0.000 2.435 110 c HA 0.914 5.484 4.570 0.000 0.000 0.333 110 c C 0.108 173.878 174.090 -0.534 0.000 1.202 110 c CA -0.252 55.722 56.329 -0.592 0.000 1.830 110 c CB 1.138 42.994 42.510 -1.090 0.000 2.326 110 c HN 1.003 nan 8.230 nan 0.000 0.507 111 E N -0.097 119.820 120.200 -0.470 0.000 2.390 111 E HA 0.604 4.954 4.350 0.000 0.000 0.280 111 E C -0.117 176.530 176.600 0.080 0.000 0.992 111 E CA 1.027 57.402 56.400 -0.041 0.000 0.790 111 E CB 1.730 31.425 29.700 -0.008 0.000 1.248 111 E HN 1.419 nan 8.360 nan 0.000 0.447 112 G N 2.441 111.375 108.800 0.222 0.000 2.698 112 G HA2 -0.157 3.803 3.960 0.000 0.000 0.225 112 G HA3 -0.157 3.803 3.960 0.000 0.000 0.225 112 G C -0.910 174.092 174.900 0.171 0.000 1.345 112 G CA -0.275 44.915 45.100 0.149 0.000 0.871 112 G HN 0.601 nan 8.290 nan 0.000 0.540 113 N N 1.154 119.907 118.700 0.088 0.000 2.519 113 N HA 0.470 5.210 4.740 0.000 0.000 0.286 113 N C -1.987 173.549 175.510 0.043 0.000 1.079 113 N CA -0.915 52.172 53.050 0.062 0.000 0.878 113 N CB 1.574 40.078 38.487 0.028 0.000 1.375 113 N HN 0.691 nan 8.380 nan 0.000 0.514 114 P HA 0.058 nan 4.420 nan 0.000 0.270 114 P C -0.949 176.412 177.300 0.101 0.000 1.223 114 P CA -0.066 63.068 63.100 0.057 0.000 0.785 114 P CB 0.683 32.402 31.700 0.032 0.000 0.923 115 Y N 2.106 122.367 120.300 -0.064 0.000 2.585 115 Y HA 0.325 4.875 4.550 0.000 0.000 0.354 115 Y C 0.248 176.077 175.900 -0.119 0.000 1.024 115 Y CA -0.386 57.660 58.100 -0.089 0.000 1.321 115 Y CB -0.260 38.136 38.460 -0.105 0.000 1.151 115 Y HN 0.226 nan 8.280 nan 0.000 0.525 116 V N 4.045 123.820 119.914 -0.232 0.000 3.074 116 V HA 0.765 4.886 4.120 0.000 0.000 0.314 116 V C -2.888 172.964 176.094 -0.403 0.000 1.117 116 V CA -3.343 58.795 62.300 -0.270 0.000 1.014 116 V CB 1.944 33.682 31.823 -0.141 0.000 1.057 116 V HN 0.468 nan 8.190 nan 0.000 0.438 117 P HA 0.265 nan 4.420 nan 0.000 0.271 117 P C 0.409 177.300 177.300 -0.681 0.000 1.220 117 P CA 0.330 62.980 63.100 -0.750 0.000 0.768 117 P CB 1.054 32.014 31.700 -1.233 0.000 0.848 118 V N -0.409 119.265 119.914 -0.401 0.000 3.485 118 V HA 0.393 4.513 4.120 0.000 0.000 0.280 118 V C -0.021 176.179 176.094 0.177 0.000 1.495 118 V CA 0.377 62.639 62.300 -0.063 0.000 1.018 118 V CB -0.711 31.104 31.823 -0.014 0.000 0.818 118 V HN 0.472 nan 8.190 nan 0.000 0.436 119 H N -0.126 118.946 119.070 0.003 0.000 2.947 119 H HA 0.560 5.116 4.556 0.000 0.000 0.354 119 H C -1.739 173.687 175.328 0.163 0.000 1.085 119 H CA -0.676 55.468 56.048 0.161 0.000 1.253 119 H CB 2.028 31.819 29.762 0.049 0.000 1.757 119 H HN 0.225 nan 8.280 nan 0.000 0.523 120 F N 5.198 125.014 119.950 -0.222 0.000 2.390 120 F HA 0.168 4.695 4.527 0.000 0.000 0.361 120 F C 1.003 176.710 175.800 -0.155 0.000 1.124 120 F CA 0.031 57.888 58.000 -0.239 0.000 1.149 120 F CB 0.495 38.990 39.000 -0.842 0.000 1.160 120 F HN 0.699 nan 8.300 nan 0.000 0.501 121 D N 4.060 124.198 120.400 -0.437 0.000 2.144 121 D HA 0.172 4.812 4.640 0.000 0.000 0.207 121 D C 0.118 176.265 176.300 -0.255 0.000 0.970 121 D CA 1.260 55.147 54.000 -0.189 0.000 0.853 121 D CB 0.525 41.247 40.800 -0.129 0.000 1.007 121 D HN 0.591 nan 8.370 nan 0.000 0.469 122 A N -0.572 121.908 122.820 -0.567 0.000 2.490 122 A HA 0.442 4.763 4.320 0.000 0.000 0.292 122 A C -1.267 176.129 177.584 -0.314 0.000 1.047 122 A CA -0.095 51.786 52.037 -0.260 0.000 0.632 122 A CB 0.720 19.671 19.000 -0.081 0.000 1.323 122 A HN 0.169 nan 8.150 nan 0.000 0.448 123 S N -0.435 115.296 115.700 0.052 0.000 2.513 123 S HA 0.885 5.355 4.470 0.000 0.000 0.299 123 S C -0.667 173.988 174.600 0.092 0.000 1.087 123 S CA -0.431 57.846 58.200 0.129 0.000 1.012 123 S CB 1.469 64.836 63.200 0.278 0.000 1.044 123 S HN 1.698 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.978 119.914 0.107 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.363 62.300 0.106 0.000 1.235 124 V CB 0.000 31.860 31.823 0.062 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556