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 1bzq_1_A 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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 2.172 122.384 120.200 0.020 0.000 2.316 2 E HA 0.137 3.987 4.350 -0.833 0.000 0.275 2 E C -0.619 175.999 176.600 0.031 0.000 1.029 2 E CA -0.017 56.398 56.400 0.025 0.000 0.871 2 E CB 0.917 30.632 29.700 0.024 0.000 1.022 2 E HN 0.316 nan 8.360 nan 0.000 0.418 3 T N 0.753 115.328 114.554 0.036 0.000 2.847 3 T HA 0.389 4.239 4.350 -0.833 0.000 0.279 3 T C 1.200 175.933 174.700 0.054 0.000 0.984 3 T CA -0.180 61.943 62.100 0.039 0.000 0.988 3 T CB 1.605 70.495 68.868 0.036 0.000 1.040 3 T HN 0.463 nan 8.240 nan 0.000 0.528 4 A N 1.377 124.230 122.820 0.054 0.000 1.883 4 A HA 0.133 3.953 4.320 -0.833 0.000 0.217 4 A C 2.687 180.333 177.584 0.102 0.000 1.186 4 A CA 2.154 54.236 52.037 0.075 0.000 0.624 4 A CB -1.678 17.356 19.000 0.056 0.000 0.822 4 A HN 1.320 nan 8.150 nan 0.000 0.444 5 A N 0.007 122.869 122.820 0.070 0.000 1.859 5 A HA -0.014 3.806 4.320 -0.833 0.000 0.218 5 A C 2.597 180.269 177.584 0.147 0.000 1.209 5 A CA 3.070 55.156 52.037 0.081 0.000 0.639 5 A CB -1.426 17.598 19.000 0.039 0.000 0.835 5 A HN 1.325 nan 8.150 nan 0.000 0.450 6 A N -0.474 122.407 122.820 0.102 0.000 1.884 6 A HA -0.296 3.524 4.320 -0.833 0.000 0.219 6 A C 2.163 179.806 177.584 0.098 0.000 1.197 6 A CA 2.594 54.685 52.037 0.091 0.000 0.637 6 A CB -0.667 18.368 19.000 0.058 0.000 0.827 6 A HN 0.621 nan 8.150 nan 0.000 0.450 7 K N -1.652 118.806 120.400 0.096 0.000 2.044 7 K HA -0.211 3.609 4.320 -0.833 0.000 0.210 7 K C 1.823 178.478 176.600 0.090 0.000 1.049 7 K CA 1.901 58.231 56.287 0.073 0.000 0.927 7 K CB -0.380 32.169 32.500 0.081 0.000 0.713 7 K HN 0.438 nan 8.250 nan 0.000 0.443 8 F N 2.051 122.036 119.950 0.058 0.000 2.069 8 F HA -0.228 3.922 4.527 -0.628 0.000 0.298 8 F C 2.031 177.887 175.800 0.093 0.000 1.113 8 F CA 1.908 59.992 58.000 0.139 0.000 1.214 8 F CB -0.182 38.905 39.000 0.145 0.000 0.978 8 F HN 0.168 nan 8.300 nan 0.000 0.474 9 E N -0.029 120.303 120.200 0.220 0.000 2.033 9 E HA -0.321 3.529 4.350 -0.833 0.000 0.199 9 E C 2.409 178.992 176.600 -0.029 0.000 1.011 9 E CA 1.615 58.076 56.400 0.101 0.000 0.815 9 E CB -0.342 29.443 29.700 0.142 0.000 0.755 9 E HN 0.361 nan 8.360 nan 0.000 0.451 10 R N 0.721 121.207 120.500 -0.024 0.000 2.094 10 R HA -0.231 3.609 4.340 -0.833 0.000 0.239 10 R C 2.329 178.547 176.300 -0.136 0.000 1.137 10 R CA 2.107 58.178 56.100 -0.049 0.000 0.943 10 R CB -0.066 30.211 30.300 -0.038 0.000 0.850 10 R HN 0.240 nan 8.270 nan 0.000 0.433 11 Q N -1.557 118.042 119.800 -0.335 0.000 2.119 11 Q HA -0.136 3.704 4.340 -0.833 0.000 0.201 11 Q C 1.253 176.688 176.000 -0.943 0.000 0.972 11 Q CA 1.111 56.512 55.803 -0.670 0.000 0.847 11 Q CB 0.191 28.317 28.738 -1.019 0.000 0.903 11 Q HN 0.639 nan 8.270 nan 0.000 0.433 12 H N -2.128 116.637 119.070 -0.508 0.000 3.241 12 H HA 0.255 4.085 4.556 -1.209 0.000 0.260 12 H C 0.141 175.281 175.328 -0.313 0.000 1.084 12 H CA -0.016 55.637 56.048 -0.657 0.000 1.203 12 H CB 0.847 30.001 29.762 -1.013 0.000 1.524 12 H HN 0.090 nan 8.280 nan 0.000 0.521 13 M N 1.676 121.239 119.600 -0.061 0.000 2.080 13 M HA 0.186 4.166 4.480 -0.833 0.000 0.350 13 M C -0.466 175.924 176.300 0.149 0.000 1.173 13 M CA -0.145 55.188 55.300 0.055 0.000 1.052 13 M CB 1.286 33.926 32.600 0.067 0.000 1.577 13 M HN -0.039 nan 8.290 nan 0.000 0.455 14 D N 1.389 121.900 120.400 0.186 0.000 2.552 14 D HA 0.302 4.442 4.640 -0.833 0.000 0.285 14 D C 0.416 176.850 176.300 0.224 0.000 1.206 14 D CA -0.008 54.117 54.000 0.209 0.000 0.826 14 D CB 0.748 41.710 40.800 0.270 0.000 1.179 14 D HN 0.424 nan 8.370 nan 0.000 0.508 15 S N -0.423 115.359 115.700 0.137 0.000 2.423 15 S HA -0.140 3.830 4.470 -0.833 0.000 0.231 15 S C 1.667 176.308 174.600 0.069 0.000 1.014 15 S CA 0.794 59.058 58.200 0.107 0.000 0.965 15 S CB -0.136 63.111 63.200 0.078 0.000 0.785 15 S HN 0.508 nan 8.310 nan 0.000 0.495 16 S N 0.984 116.714 115.700 0.050 0.000 2.954 16 S HA 0.240 4.210 4.470 -0.833 0.000 0.234 16 S C 0.293 174.877 174.600 -0.027 0.000 0.978 16 S CA -0.051 58.157 58.200 0.013 0.000 1.045 16 S CB -0.503 62.704 63.200 0.012 0.000 0.807 16 S HN 0.379 nan 8.310 nan 0.000 0.508 17 T N -0.208 114.308 114.554 -0.064 0.000 2.827 17 T HA 0.419 4.269 4.350 -0.833 0.000 0.328 17 T C 0.413 174.977 174.700 -0.227 0.000 1.598 17 T CA 0.021 62.008 62.100 -0.188 0.000 1.043 17 T CB 1.145 69.817 68.868 -0.327 0.000 1.447 17 T HN 0.210 nan 8.240 nan 0.000 0.491 18 S N 1.243 116.803 115.700 -0.233 0.000 2.511 18 S HA 0.699 4.669 4.470 -0.833 0.000 0.214 18 S C 0.546 175.020 174.600 -0.211 0.000 0.997 18 S CA 0.466 58.579 58.200 -0.144 0.000 0.908 18 S CB 0.142 63.295 63.200 -0.078 0.000 0.803 18 S HN 1.527 nan 8.310 nan 0.000 0.504 19 A N 0.345 122.885 122.820 -0.468 0.000 2.590 19 A HA 0.722 4.542 4.320 -0.833 0.000 0.296 19 A C -0.418 176.801 177.584 -0.607 0.000 1.050 19 A CA -0.449 51.334 52.037 -0.423 0.000 0.697 19 A CB 0.009 18.913 19.000 -0.160 0.000 1.277 19 A HN 1.188 nan 8.150 nan 0.000 0.411 20 A N 1.777 124.250 122.820 -0.579 0.000 2.550 20 A HA 0.431 4.251 4.320 -0.833 0.000 0.263 20 A C 1.386 178.776 177.584 -0.325 0.000 1.065 20 A CA 0.718 52.295 52.037 -0.767 0.000 0.786 20 A CB -0.814 17.806 19.000 -0.634 0.000 0.985 20 A HN 1.950 nan 8.150 nan 0.000 0.518 21 S N 3.227 118.800 115.700 -0.212 0.000 2.462 21 S HA -0.144 3.826 4.470 -0.833 0.000 0.219 21 S C 1.591 176.170 174.600 -0.034 0.000 1.048 21 S CA 1.207 59.354 58.200 -0.089 0.000 1.119 21 S CB -1.132 62.044 63.200 -0.039 0.000 1.100 21 S HN 1.386 nan 8.310 nan 0.000 0.411 22 S N 1.362 117.075 115.700 0.022 0.000 2.484 22 S HA 0.342 4.312 4.470 -0.833 0.000 0.256 22 S C 1.178 175.807 174.600 0.049 0.000 1.223 22 S CA 0.010 58.228 58.200 0.030 0.000 1.002 22 S CB 0.370 63.591 63.200 0.035 0.000 1.043 22 S HN 0.706 nan 8.310 nan 0.000 0.517 23 S N -1.003 114.729 115.700 0.053 0.000 2.559 23 S HA 0.260 4.230 4.470 -0.833 0.000 0.226 23 S C 0.394 175.044 174.600 0.084 0.000 1.000 23 S CA -0.290 57.948 58.200 0.063 0.000 0.948 23 S CB -0.780 62.446 63.200 0.042 0.000 0.870 23 S HN 0.644 nan 8.310 nan 0.000 0.497 24 N N 0.459 119.209 118.700 0.083 0.000 2.328 24 N HA 0.309 4.549 4.740 -0.833 0.000 0.247 24 N C 0.323 175.876 175.510 0.072 0.000 1.165 24 N CA -0.349 52.743 53.050 0.070 0.000 0.873 24 N CB -0.012 38.497 38.487 0.036 0.000 1.125 24 N HN 0.507 nan 8.380 nan 0.000 0.513 25 Y N -0.303 119.987 120.300 -0.017 0.000 2.184 25 Y HA -0.168 3.866 4.550 -0.861 0.000 0.290 25 Y C 1.969 177.827 175.900 -0.070 0.000 1.129 25 Y CA 1.595 59.659 58.100 -0.060 0.000 1.144 25 Y CB -0.271 38.150 38.460 -0.066 0.000 0.995 25 Y HN 0.164 nan 8.280 nan 0.000 0.513 26 c N 1.015 119.670 118.600 0.091 0.000 2.432 26 c HA -0.197 3.873 4.570 -0.833 0.000 0.277 26 c C 2.446 176.517 174.090 -0.033 0.000 1.249 26 c CA 1.678 58.013 56.329 0.011 0.000 1.725 26 c CB -1.672 40.937 42.510 0.164 0.000 2.028 26 c HN 0.676 nan 8.230 nan 0.000 0.477 27 N N 0.220 118.972 118.700 0.086 0.000 2.069 27 N HA -0.230 4.010 4.740 -0.833 0.000 0.191 27 N C 1.818 177.324 175.510 -0.006 0.000 1.031 27 N CA 1.470 54.590 53.050 0.118 0.000 0.852 27 N CB -0.210 38.332 38.487 0.092 0.000 1.018 27 N HN 0.607 nan 8.380 nan 0.000 0.423 28 Q N 0.061 119.800 119.800 -0.102 0.000 2.046 28 Q HA -0.064 3.776 4.340 -0.833 0.000 0.200 28 Q C 2.010 177.864 176.000 -0.243 0.000 0.975 28 Q CA 1.330 57.040 55.803 -0.155 0.000 0.836 28 Q CB -0.025 28.608 28.738 -0.175 0.000 0.896 28 Q HN 0.306 nan 8.270 nan 0.000 0.428 29 M N -0.711 118.615 119.600 -0.457 0.000 2.156 29 M HA -0.103 3.877 4.480 -0.833 0.000 0.264 29 M C 1.687 177.832 176.300 -0.259 0.000 1.067 29 M CA 1.276 56.233 55.300 -0.572 0.000 1.131 29 M CB 0.010 31.823 32.600 -1.310 0.000 1.368 29 M HN 0.187 nan 8.290 nan 0.000 0.416 30 M N -0.007 119.495 119.600 -0.164 0.000 2.082 30 M HA -0.225 3.755 4.480 -0.833 0.000 0.258 30 M C 2.138 178.427 176.300 -0.017 0.000 1.069 30 M CA 1.916 57.169 55.300 -0.078 0.000 1.102 30 M CB -1.398 31.015 32.600 -0.311 0.000 1.336 30 M HN 0.281 nan 8.290 nan 0.000 0.404 31 K N 0.611 121.010 120.400 -0.003 0.000 2.103 31 K HA -0.045 3.775 4.320 -0.833 0.000 0.204 31 K C 1.753 178.344 176.600 -0.016 0.000 1.052 31 K CA 1.935 58.233 56.287 0.018 0.000 0.945 31 K CB -0.405 32.109 32.500 0.025 0.000 0.722 31 K HN 0.323 nan 8.250 nan 0.000 0.443 32 S N -0.106 115.559 115.700 -0.058 0.000 2.522 32 S HA 0.057 4.027 4.470 -0.833 0.000 0.227 32 S C 1.399 175.972 174.600 -0.044 0.000 0.986 32 S CA 0.109 58.273 58.200 -0.061 0.000 0.929 32 S CB -0.143 62.999 63.200 -0.096 0.000 0.769 32 S HN 0.314 nan 8.310 nan 0.000 0.529 33 R N 1.082 121.564 120.500 -0.029 0.000 2.468 33 R HA 0.304 4.144 4.340 -0.833 0.000 0.280 33 R C -0.263 176.030 176.300 -0.011 0.000 0.963 33 R CA -0.192 55.902 56.100 -0.010 0.000 1.083 33 R CB -0.098 30.222 30.300 0.034 0.000 1.200 33 R HN 0.232 nan 8.270 nan 0.000 0.541 34 N N 0.959 119.657 118.700 -0.003 0.000 2.776 34 N HA -0.150 4.090 4.740 -0.833 0.000 0.249 34 N C 0.155 175.670 175.510 0.008 0.000 1.111 34 N CA 0.557 53.612 53.050 0.009 0.000 0.711 34 N CB -1.131 37.358 38.487 0.003 0.000 1.065 34 N HN 0.311 nan 8.380 nan 0.000 0.556 35 L N -0.315 120.911 121.223 0.004 0.000 2.628 35 L HA 0.128 3.968 4.340 -0.833 0.000 0.229 35 L C 1.565 178.473 176.870 0.064 0.000 1.137 35 L CA 1.127 55.962 54.840 -0.007 0.000 0.909 35 L CB 0.023 42.037 42.059 -0.076 0.000 1.137 35 L HN 0.239 nan 8.230 nan 0.000 0.470 36 T N -5.791 108.829 114.554 0.109 0.000 3.170 36 T HA 0.096 3.946 4.350 -0.833 0.000 0.288 36 T C 1.296 176.140 174.700 0.240 0.000 0.992 36 T CA -0.403 61.816 62.100 0.200 0.000 0.909 36 T CB 0.546 69.552 68.868 0.229 0.000 1.133 36 T HN 0.038 nan 8.240 nan 0.000 0.530 37 K N 1.656 122.148 120.400 0.153 0.000 1.969 37 K HA -0.136 3.684 4.320 -0.833 0.000 0.216 37 K C 1.323 178.037 176.600 0.190 0.000 1.048 37 K CA 2.150 58.531 56.287 0.157 0.000 0.948 37 K CB -0.113 32.432 32.500 0.075 0.000 0.726 37 K HN 0.155 nan 8.250 nan 0.000 0.442 38 D N -0.079 120.337 120.400 0.026 0.000 2.249 38 D HA 0.001 4.141 4.640 -0.833 0.000 0.205 38 D C 0.040 176.013 176.300 -0.546 0.000 0.962 38 D CA 0.738 54.650 54.000 -0.147 0.000 0.860 38 D CB 0.353 41.087 40.800 -0.110 0.000 0.955 38 D HN 0.207 nan 8.370 nan 0.000 0.505 39 R N -1.562 118.728 120.500 -0.350 0.000 2.752 39 R HA 0.359 4.199 4.340 -0.833 0.000 0.277 39 R C -1.304 175.031 176.300 0.058 0.000 1.024 39 R CA -0.683 55.187 56.100 -0.383 0.000 0.866 39 R CB 0.279 30.418 30.300 -0.269 0.000 1.278 39 R HN -0.212 nan 8.270 nan 0.000 0.473 40 c N 1.671 120.357 118.600 0.144 0.000 2.416 40 c HA 0.300 4.370 4.570 -0.833 0.000 0.355 40 c C 0.440 174.647 174.090 0.196 0.000 1.211 40 c CA -0.433 56.028 56.329 0.219 0.000 1.699 40 c CB -1.030 41.558 42.510 0.131 0.000 2.310 40 c HN 0.624 nan 8.230 nan 0.000 0.539 41 K N 5.237 125.762 120.400 0.208 0.000 2.453 41 K HA 0.028 3.848 4.320 -0.833 0.000 0.280 41 K C -1.275 175.454 176.600 0.216 0.000 1.045 41 K CA -0.687 55.679 56.287 0.132 0.000 1.059 41 K CB 0.748 33.271 32.500 0.038 0.000 0.901 41 K HN 0.351 nan 8.250 nan 0.000 0.475 42 P HA -0.190 nan 4.420 nan 0.000 0.214 42 P C 0.087 177.492 177.300 0.175 0.000 1.163 42 P CA 0.975 64.171 63.100 0.159 0.000 0.889 42 P CB -0.074 31.680 31.700 0.090 0.000 0.790 43 V N -4.023 115.946 119.914 0.092 0.000 2.876 43 V HA 0.799 4.419 4.120 -0.833 0.000 0.312 43 V C -1.069 174.996 176.094 -0.050 0.000 1.085 43 V CA -1.075 61.251 62.300 0.043 0.000 0.945 43 V CB 1.981 33.828 31.823 0.040 0.000 1.017 43 V HN -0.058 nan 8.190 nan 0.000 0.428 44 N N 0.900 119.518 118.700 -0.137 0.000 2.396 44 N HA 0.772 5.012 4.740 -0.833 0.000 0.275 44 N C -1.333 173.963 175.510 -0.357 0.000 1.218 44 N CA -0.222 52.658 53.050 -0.284 0.000 0.812 44 N CB 2.841 41.049 38.487 -0.464 0.000 1.592 44 N HN 0.971 nan 8.380 nan 0.000 0.480 45 T N 1.683 115.908 114.554 -0.548 0.000 2.879 45 T HA 0.522 4.372 4.350 -0.833 0.000 0.290 45 T C -1.183 173.063 174.700 -0.757 0.000 0.993 45 T CA -0.277 61.444 62.100 -0.633 0.000 0.975 45 T CB 0.235 68.514 68.868 -0.980 0.000 0.981 45 T HN 0.243 nan 8.240 nan 0.000 0.439 46 F N 1.432 121.181 119.950 -0.335 0.000 2.458 46 F HA 0.643 4.800 4.527 -0.616 0.000 0.330 46 F C 0.154 175.661 175.800 -0.489 0.000 1.082 46 F CA -1.011 56.798 58.000 -0.318 0.000 0.995 46 F CB 1.392 40.316 39.000 -0.128 0.000 1.170 46 F HN 0.170 nan 8.300 nan 0.000 0.478 47 V N 2.819 122.612 119.914 -0.201 0.000 2.398 47 V HA 0.235 3.855 4.120 -0.833 0.000 0.286 47 V C -0.260 175.747 176.094 -0.146 0.000 1.026 47 V CA -0.801 61.382 62.300 -0.195 0.000 0.868 47 V CB 1.150 32.965 31.823 -0.014 0.000 0.982 47 V HN 0.635 nan 8.190 nan 0.000 0.443 48 H N 3.649 122.738 119.070 0.033 0.000 2.540 48 H HA 0.474 4.558 4.556 -0.787 0.000 0.264 48 H C 0.005 175.344 175.328 0.019 0.000 1.427 48 H CA -0.226 55.829 56.048 0.012 0.000 1.103 48 H CB 0.118 29.857 29.762 -0.037 0.000 1.572 48 H HN 0.613 nan 8.280 nan 0.000 0.511 49 E N 0.225 120.498 120.200 0.122 0.000 2.404 49 E HA 0.252 4.102 4.350 -0.833 0.000 0.264 49 E C 0.183 176.835 176.600 0.086 0.000 0.946 49 E CA -0.821 55.633 56.400 0.090 0.000 0.806 49 E CB 1.723 31.469 29.700 0.076 0.000 1.334 49 E HN 0.276 nan 8.360 nan 0.000 0.429 50 S N -0.003 115.738 115.700 0.068 0.000 2.593 50 S HA 0.055 4.025 4.470 -0.833 0.000 0.269 50 S C 1.152 175.797 174.600 0.074 0.000 1.334 50 S CA -0.506 57.733 58.200 0.063 0.000 1.015 50 S CB 0.545 63.774 63.200 0.047 0.000 0.912 50 S HN 0.486 nan 8.310 nan 0.000 0.541 51 L N 3.272 124.539 121.223 0.074 0.000 1.970 51 L HA 0.046 3.886 4.340 -0.833 0.000 0.212 51 L C 2.804 179.712 176.870 0.064 0.000 1.071 51 L CA 2.638 57.529 54.840 0.086 0.000 0.751 51 L CB -1.783 40.324 42.059 0.080 0.000 0.889 51 L HN 0.991 nan 8.230 nan 0.000 0.432 52 A N -0.756 122.090 122.820 0.044 0.000 1.915 52 A HA -0.342 3.478 4.320 -0.833 0.000 0.220 52 A C 2.043 179.640 177.584 0.021 0.000 1.198 52 A CA 2.410 54.463 52.037 0.026 0.000 0.647 52 A CB -1.179 17.836 19.000 0.024 0.000 0.825 52 A HN 0.574 nan 8.150 nan 0.000 0.456 53 D N -0.979 119.441 120.400 0.032 0.000 2.178 53 D HA -0.062 4.078 4.640 -0.833 0.000 0.201 53 D C 1.920 178.235 176.300 0.024 0.000 0.980 53 D CA 1.210 55.227 54.000 0.028 0.000 0.842 53 D CB -0.177 40.647 40.800 0.040 0.000 0.948 53 D HN 0.231 nan 8.370 nan 0.000 0.472 54 V N 0.946 120.891 119.914 0.051 0.000 2.488 54 V HA -0.177 3.443 4.120 -0.833 0.000 0.246 54 V C 2.404 178.493 176.094 -0.008 0.000 1.046 54 V CA 1.564 63.905 62.300 0.068 0.000 1.053 54 V CB -0.525 31.404 31.823 0.178 0.000 0.679 54 V HN 0.339 nan 8.190 nan 0.000 0.458 55 Q N 0.837 120.625 119.800 -0.020 0.000 2.369 55 Q HA -0.042 3.797 4.340 -0.833 0.000 0.206 55 Q C 1.889 177.821 176.000 -0.113 0.000 0.963 55 Q CA 1.542 57.291 55.803 -0.091 0.000 0.894 55 Q CB -0.275 28.427 28.738 -0.061 0.000 0.965 55 Q HN 0.527 nan 8.270 nan 0.000 0.475 56 A N 0.745 123.517 122.820 -0.080 0.000 2.167 56 A HA 0.067 3.887 4.320 -0.833 0.000 0.214 56 A C 2.099 179.593 177.584 -0.149 0.000 1.151 56 A CA 0.552 52.534 52.037 -0.092 0.000 0.735 56 A CB -0.194 18.777 19.000 -0.049 0.000 0.802 56 A HN 0.241 nan 8.150 nan 0.000 0.467 57 V N -0.776 119.048 119.914 -0.150 0.000 2.594 57 V HA -0.303 3.317 4.120 -0.833 0.000 0.253 57 V C 2.309 178.255 176.094 -0.247 0.000 1.069 57 V CA 1.817 64.012 62.300 -0.174 0.000 1.082 57 V CB -1.224 30.538 31.823 -0.103 0.000 0.680 57 V HN 0.710 nan 8.190 nan 0.000 0.469 58 c N -0.303 118.082 118.600 -0.357 0.000 2.430 58 c HA -0.053 4.017 4.570 -0.833 0.000 0.288 58 c C 2.596 176.198 174.090 -0.814 0.000 1.448 58 c CA 1.068 56.986 56.329 -0.685 0.000 1.784 58 c CB -1.326 40.806 42.510 -0.632 0.000 1.776 58 c HN 0.547 nan 8.230 nan 0.000 0.547 59 S N -0.626 114.827 115.700 -0.410 0.000 2.539 59 S HA 0.100 4.070 4.470 -0.833 0.000 0.221 59 S C 0.994 175.514 174.600 -0.134 0.000 0.987 59 S CA 0.038 58.098 58.200 -0.232 0.000 0.929 59 S CB 0.205 63.338 63.200 -0.113 0.000 0.832 59 S HN 0.695 nan 8.310 nan 0.000 0.492 60 Q N 1.035 120.723 119.800 -0.188 0.000 3.042 60 Q HA 0.344 4.183 4.340 -0.833 0.000 0.201 60 Q C -0.003 176.057 176.000 0.100 0.000 1.156 60 Q CA -0.625 54.973 55.803 -0.341 0.000 0.440 60 Q CB 0.265 28.404 28.738 -0.998 0.000 5.406 60 Q HN 0.008 nan 8.270 nan 0.000 0.316 61 K N 2.432 122.873 120.400 0.067 0.000 2.378 61 K HA 0.033 3.852 4.320 -0.833 0.000 0.288 61 K C -0.622 175.993 176.600 0.024 0.000 1.057 61 K CA 0.110 56.492 56.287 0.159 0.000 0.971 61 K CB 0.040 32.636 32.500 0.159 0.000 0.975 61 K HN 0.380 nan 8.250 nan 0.000 0.475 62 N N 3.848 122.498 118.700 -0.083 0.000 2.431 62 N HA 0.075 4.315 4.740 -0.833 0.000 0.265 62 N C -0.629 174.713 175.510 -0.281 0.000 1.184 62 N CA -0.482 52.294 53.050 -0.457 0.000 0.943 62 N CB 0.624 38.930 38.487 -0.302 0.000 1.080 62 N HN 0.296 nan 8.380 nan 0.000 0.477 63 V N 0.712 120.439 119.914 -0.312 0.000 3.102 63 V HA 0.837 4.457 4.120 -0.833 0.000 0.312 63 V C -0.122 175.870 176.094 -0.169 0.000 1.135 63 V CA -1.187 61.006 62.300 -0.179 0.000 1.022 63 V CB 1.105 32.849 31.823 -0.131 0.000 1.056 63 V HN 0.633 nan 8.190 nan 0.000 0.436 64 A N 0.890 123.643 122.820 -0.111 0.000 2.388 64 A HA 0.623 4.443 4.320 -0.833 0.000 0.257 64 A C 0.492 178.031 177.584 -0.076 0.000 1.095 64 A CA -0.134 51.850 52.037 -0.088 0.000 0.791 64 A CB -0.098 18.864 19.000 -0.062 0.000 1.029 64 A HN 1.223 nan 8.150 nan 0.000 0.489 65 c N 1.067 119.629 118.600 -0.063 0.000 2.641 65 c HA 0.261 4.331 4.570 -0.833 0.000 0.318 65 c C 2.044 176.120 174.090 -0.024 0.000 1.490 65 c CA -0.633 55.674 56.329 -0.037 0.000 2.260 65 c CB 0.111 42.606 42.510 -0.025 0.000 2.103 65 c HN 0.988 nan 8.230 nan 0.000 0.641 66 K N 1.184 121.585 120.400 0.002 0.000 2.103 66 K HA -0.115 3.705 4.320 -0.833 0.000 0.204 66 K C 1.401 177.997 176.600 -0.007 0.000 1.052 66 K CA 1.704 57.993 56.287 0.004 0.000 0.945 66 K CB -0.375 32.142 32.500 0.027 0.000 0.722 66 K HN 0.753 nan 8.250 nan 0.000 0.443 67 N N -0.041 118.648 118.700 -0.018 0.000 2.521 67 N HA -0.042 4.198 4.740 -0.833 0.000 0.188 67 N C 1.052 176.544 175.510 -0.030 0.000 1.146 67 N CA 1.188 54.220 53.050 -0.029 0.000 0.893 67 N CB 0.469 38.926 38.487 -0.051 0.000 0.975 67 N HN 0.287 nan 8.380 nan 0.000 0.451 68 G N -1.177 107.604 108.800 -0.032 0.000 2.284 68 G HA2 -0.272 3.188 3.960 -0.833 0.000 0.216 68 G HA3 -0.272 3.188 3.960 -0.833 0.000 0.216 68 G C -0.192 174.686 174.900 -0.037 0.000 1.009 68 G CA -0.029 45.052 45.100 -0.031 0.000 0.625 68 G HN 0.481 nan 8.290 nan 0.000 0.501 69 Q N 0.643 120.418 119.800 -0.043 0.000 2.432 69 Q HA 0.455 4.295 4.340 -0.833 0.000 0.264 69 Q C 1.449 177.418 176.000 -0.051 0.000 1.035 69 Q CA 0.917 56.695 55.803 -0.042 0.000 0.908 69 Q CB 0.623 29.334 28.738 -0.045 0.000 1.280 69 Q HN 0.500 nan 8.270 nan 0.000 0.455 70 T N -2.837 111.687 114.554 -0.049 0.000 3.085 70 T HA 0.064 3.914 4.350 -0.833 0.000 0.264 70 T C 0.327 174.969 174.700 -0.098 0.000 1.019 70 T CA -0.092 61.963 62.100 -0.075 0.000 0.910 70 T CB -0.472 68.361 68.868 -0.058 0.000 1.059 70 T HN 0.725 nan 8.240 nan 0.000 0.542 71 N N 0.146 118.818 118.700 -0.047 0.000 2.455 71 N HA 0.295 4.535 4.740 -0.833 0.000 0.258 71 N C -0.370 175.125 175.510 -0.024 0.000 1.158 71 N CA -0.614 52.449 53.050 0.022 0.000 0.893 71 N CB -0.246 38.324 38.487 0.138 0.000 1.173 71 N HN 0.173 nan 8.380 nan 0.000 0.503 72 c N 0.680 119.161 118.600 -0.199 0.000 2.358 72 c HA 0.449 4.519 4.570 -0.833 0.000 0.342 72 c C -0.830 173.002 174.090 -0.429 0.000 1.234 72 c CA -0.391 55.833 56.329 -0.176 0.000 1.969 72 c CB -0.420 42.019 42.510 -0.117 0.000 2.346 72 c HN 0.455 nan 8.230 nan 0.000 0.525 73 Y N 1.566 121.807 120.300 -0.097 0.000 2.361 73 Y HA 0.448 4.493 4.550 -0.841 0.000 0.337 73 Y C 0.074 175.898 175.900 -0.127 0.000 0.965 73 Y CA -0.318 57.721 58.100 -0.102 0.000 1.091 73 Y CB 1.126 39.517 38.460 -0.115 0.000 1.182 73 Y HN 0.631 nan 8.280 nan 0.000 0.450 74 Q N 2.473 122.277 119.800 0.007 0.000 2.241 74 Q HA 0.490 4.330 4.340 -0.833 0.000 0.254 74 Q C -0.477 175.518 176.000 -0.007 0.000 0.917 74 Q CA -0.833 54.960 55.803 -0.016 0.000 0.919 74 Q CB 1.181 29.898 28.738 -0.036 0.000 1.237 74 Q HN 0.759 nan 8.270 nan 0.000 0.434 75 S N 3.508 119.226 115.700 0.030 0.000 2.549 75 S HA 0.079 4.049 4.470 -0.833 0.000 0.279 75 S C 0.457 175.182 174.600 0.208 0.000 1.321 75 S CA -0.501 57.716 58.200 0.028 0.000 1.054 75 S CB 0.366 63.604 63.200 0.064 0.000 0.899 75 S HN 0.666 nan 8.310 nan 0.000 0.497 76 Y N 2.960 123.349 120.300 0.148 0.000 2.070 76 Y HA -0.058 3.995 4.550 -0.828 0.000 0.280 76 Y C 2.022 178.057 175.900 0.225 0.000 1.148 76 Y CA 0.642 58.837 58.100 0.157 0.000 1.125 76 Y CB -1.377 37.139 38.460 0.093 0.000 0.975 76 Y HN 0.652 nan 8.280 nan 0.000 0.492 77 S N -0.189 115.680 115.700 0.282 0.000 2.641 77 S HA 0.307 4.277 4.470 -0.833 0.000 0.261 77 S C 0.394 174.929 174.600 -0.109 0.000 1.257 77 S CA -0.249 58.009 58.200 0.097 0.000 0.983 77 S CB 0.686 63.922 63.200 0.060 0.000 0.990 77 S HN 0.382 nan 8.310 nan 0.000 0.572 78 T N -1.060 113.332 114.554 -0.270 0.000 2.929 78 T HA 0.741 4.591 4.350 -0.833 0.000 0.284 78 T C -0.417 174.211 174.700 -0.119 0.000 1.014 78 T CA -0.763 61.119 62.100 -0.363 0.000 1.051 78 T CB 0.473 69.111 68.868 -0.383 0.000 1.028 78 T HN 0.472 nan 8.240 nan 0.000 0.485 79 M N 1.274 120.837 119.600 -0.061 0.000 2.690 79 M HA 0.436 4.416 4.480 -0.833 0.000 0.302 79 M C -0.003 176.301 176.300 0.007 0.000 1.234 79 M CA -0.936 54.363 55.300 -0.002 0.000 0.853 79 M CB 2.666 35.287 32.600 0.034 0.000 1.748 79 M HN 0.686 nan 8.290 nan 0.000 0.469 80 S N 2.576 118.294 115.700 0.029 0.000 2.422 80 S HA 0.546 4.516 4.470 -0.833 0.000 0.283 80 S C -0.688 173.906 174.600 -0.010 0.000 1.163 80 S CA -0.654 57.576 58.200 0.049 0.000 1.054 80 S CB -0.577 62.687 63.200 0.108 0.000 0.967 80 S HN 0.484 nan 8.310 nan 0.000 0.499 81 I N 2.130 122.675 120.570 -0.042 0.000 2.846 81 I HA 0.724 4.394 4.170 -0.833 0.000 0.307 81 I C -0.667 175.378 176.117 -0.119 0.000 1.053 81 I CA -0.744 60.464 61.300 -0.152 0.000 1.050 81 I CB 2.524 40.474 38.000 -0.082 0.000 1.239 81 I HN 0.248 nan 8.210 nan 0.000 0.439 82 T N 2.260 116.717 114.554 -0.162 0.000 2.864 82 T HA 0.219 4.069 4.350 -0.833 0.000 0.299 82 T C -0.835 173.874 174.700 0.014 0.000 1.011 82 T CA -0.334 61.754 62.100 -0.020 0.000 0.975 82 T CB 0.763 69.657 68.868 0.043 0.000 0.962 82 T HN 0.689 nan 8.240 nan 0.000 0.448 83 D N 2.542 122.950 120.400 0.014 0.000 2.317 83 D HA 0.139 4.279 4.640 -0.833 0.000 0.252 83 D C -0.611 175.728 176.300 0.064 0.000 1.174 83 D CA -0.301 53.704 54.000 0.009 0.000 0.866 83 D CB 0.697 41.510 40.800 0.021 0.000 1.127 83 D HN 0.452 nan 8.370 nan 0.000 0.467 84 c N 5.324 123.950 118.600 0.044 0.000 2.271 84 c HA 0.490 4.560 4.570 -0.833 0.000 0.323 84 c C 0.469 174.622 174.090 0.106 0.000 1.245 84 c CA -0.782 55.592 56.329 0.075 0.000 1.548 84 c CB -0.067 42.435 42.510 -0.013 0.000 2.214 84 c HN 0.568 nan 8.230 nan 0.000 0.477 85 R N 1.656 122.276 120.500 0.200 0.000 2.562 85 R HA 0.360 4.200 4.340 -0.833 0.000 0.298 85 R C -0.193 176.298 176.300 0.317 0.000 0.961 85 R CA -0.350 55.878 56.100 0.215 0.000 0.881 85 R CB 1.018 31.393 30.300 0.126 0.000 1.159 85 R HN 0.793 nan 8.270 nan 0.000 0.450 86 E N 2.053 122.408 120.200 0.258 0.000 2.316 86 E HA 0.026 3.876 4.350 -0.833 0.000 0.275 86 E C -0.119 176.471 176.600 -0.017 0.000 1.029 86 E CA -0.195 56.218 56.400 0.023 0.000 0.871 86 E CB 0.842 30.525 29.700 -0.028 0.000 1.022 86 E HN 0.691 nan 8.360 nan 0.000 0.418 87 T N 0.797 115.302 114.554 -0.080 0.000 2.773 87 T HA 0.193 4.043 4.350 -0.833 0.000 0.337 87 T C 1.169 175.844 174.700 -0.041 0.000 1.086 87 T CA -0.053 62.024 62.100 -0.039 0.000 0.998 87 T CB 0.781 69.625 68.868 -0.040 0.000 1.281 87 T HN 0.487 nan 8.240 nan 0.000 0.525 88 G N -0.593 108.192 108.800 -0.026 0.000 2.545 88 G HA2 -0.001 3.459 3.960 -0.833 0.000 0.212 88 G HA3 -0.001 3.459 3.960 -0.833 0.000 0.212 88 G C 1.820 176.702 174.900 -0.029 0.000 1.144 88 G CA 0.714 45.801 45.100 -0.021 0.000 0.813 88 G HN 0.833 nan 8.290 nan 0.000 0.531 89 S N 0.518 116.197 115.700 -0.034 0.000 2.399 89 S HA -0.025 3.945 4.470 -0.833 0.000 0.231 89 S C 1.596 176.164 174.600 -0.053 0.000 1.022 89 S CA 1.172 59.350 58.200 -0.037 0.000 0.983 89 S CB -0.479 62.701 63.200 -0.033 0.000 0.803 89 S HN 0.290 nan 8.310 nan 0.000 0.480 90 S N 1.128 116.778 115.700 -0.085 0.000 2.558 90 S HA 0.314 4.284 4.470 -0.833 0.000 0.288 90 S C -0.521 174.037 174.600 -0.069 0.000 1.318 90 S CA -0.068 58.061 58.200 -0.117 0.000 1.056 90 S CB 0.131 63.193 63.200 -0.230 0.000 0.853 90 S HN 0.578 nan 8.310 nan 0.000 0.505 91 K N 2.833 123.202 120.400 -0.051 0.000 2.587 91 K HA 0.178 3.998 4.320 -0.833 0.000 0.256 91 K C -1.726 174.888 176.600 0.023 0.000 0.974 91 K CA -0.596 55.692 56.287 0.001 0.000 0.855 91 K CB 0.801 33.300 32.500 -0.002 0.000 1.292 91 K HN 0.670 nan 8.250 nan 0.000 0.444 92 Y N 5.552 125.832 120.300 -0.033 0.000 2.810 92 Y HA 0.010 4.058 4.550 -0.836 0.000 0.332 92 Y C -1.360 174.532 175.900 -0.014 0.000 1.243 92 Y CA -0.420 57.670 58.100 -0.017 0.000 1.537 92 Y CB 0.783 39.239 38.460 -0.006 0.000 1.265 92 Y HN 0.511 nan 8.280 nan 0.000 0.572 93 P HA 0.048 nan 4.420 nan 0.000 0.261 93 P C -0.738 176.348 177.300 -0.358 0.000 1.352 93 P CA 0.244 62.748 63.100 -0.993 0.000 0.891 93 P CB 0.169 31.224 31.700 -1.075 0.000 1.383 94 N N 0.700 119.282 118.700 -0.197 0.000 2.868 94 N HA 0.144 4.384 4.740 -0.833 0.000 0.252 94 N C -0.690 174.765 175.510 -0.091 0.000 1.130 94 N CA -0.386 52.595 53.050 -0.115 0.000 1.026 94 N CB 0.224 38.657 38.487 -0.091 0.000 1.335 94 N HN 0.087 nan 8.380 nan 0.000 0.516 95 c N 2.242 120.801 118.600 -0.067 0.000 2.482 95 c HA 0.544 4.613 4.570 -0.833 0.000 0.378 95 c C 0.813 174.772 174.090 -0.218 0.000 1.284 95 c CA -0.763 55.486 56.329 -0.133 0.000 1.826 95 c CB -0.628 41.892 42.510 0.017 0.000 2.473 95 c HN 0.565 nan 8.230 nan 0.000 0.562 96 A N 3.892 126.481 122.820 -0.386 0.000 2.331 96 A HA 0.834 4.654 4.320 -0.833 0.000 0.320 96 A C -1.277 176.011 177.584 -0.493 0.000 1.138 96 A CA -0.322 51.546 52.037 -0.282 0.000 0.790 96 A CB 0.571 19.485 19.000 -0.143 0.000 1.206 96 A HN 0.812 nan 8.150 nan 0.000 0.470 97 Y N 0.931 121.250 120.300 0.032 0.000 2.536 97 Y HA 0.504 4.570 4.550 -0.807 0.000 0.347 97 Y C 0.324 176.253 175.900 0.048 0.000 1.000 97 Y CA -0.916 57.211 58.100 0.044 0.000 1.051 97 Y CB 2.176 40.672 38.460 0.060 0.000 1.259 97 Y HN 0.673 nan 8.280 nan 0.000 0.468 98 K N 0.338 120.872 120.400 0.224 0.000 2.213 98 K HA 0.565 4.385 4.320 -0.833 0.000 0.270 98 K C -1.072 175.624 176.600 0.160 0.000 1.002 98 K CA -0.705 55.670 56.287 0.148 0.000 0.868 98 K CB 1.243 33.801 32.500 0.097 0.000 1.093 98 K HN 0.505 nan 8.250 nan 0.000 0.454 99 T N 2.654 117.293 114.554 0.142 0.000 2.749 99 T HA 0.167 4.017 4.350 -0.833 0.000 0.295 99 T C -0.483 174.272 174.700 0.090 0.000 0.936 99 T CA -0.300 61.884 62.100 0.140 0.000 1.060 99 T CB 0.645 69.606 68.868 0.156 0.000 0.904 99 T HN 0.566 nan 8.240 nan 0.000 0.500 100 T N 3.638 118.240 114.554 0.079 0.000 2.977 100 T HA 0.319 4.169 4.350 -0.833 0.000 0.346 100 T C -0.165 174.556 174.700 0.035 0.000 1.140 100 T CA -0.841 61.290 62.100 0.051 0.000 1.040 100 T CB 1.177 70.075 68.868 0.050 0.000 1.046 100 T HN 0.419 nan 8.240 nan 0.000 0.494 101 Q N 2.312 122.124 119.800 0.020 0.000 2.340 101 Q HA 0.689 4.529 4.340 -0.833 0.000 0.249 101 Q C -0.673 175.335 176.000 0.013 0.000 0.957 101 Q CA -0.056 55.753 55.803 0.009 0.000 0.882 101 Q CB 0.697 29.430 28.738 -0.009 0.000 1.235 101 Q HN 0.920 nan 8.270 nan 0.000 0.439 102 A N 3.404 126.232 122.820 0.013 0.000 2.601 102 A HA 0.603 4.423 4.320 -0.833 0.000 0.291 102 A C -1.569 176.022 177.584 0.012 0.000 1.075 102 A CA -0.932 51.114 52.037 0.014 0.000 0.671 102 A CB 1.271 20.283 19.000 0.021 0.000 1.277 102 A HN 0.832 nan 8.150 nan 0.000 0.417 103 N N 1.007 119.712 118.700 0.008 0.000 2.564 103 N HA 0.499 4.739 4.740 -0.833 0.000 0.248 103 N C -0.730 174.770 175.510 -0.017 0.000 0.986 103 N CA -0.616 52.431 53.050 -0.006 0.000 0.921 103 N CB 1.297 39.776 38.487 -0.014 0.000 1.136 103 N HN 0.578 nan 8.380 nan 0.000 0.509 104 K N 0.362 120.756 120.400 -0.010 0.000 2.399 104 K HA 0.430 4.250 4.320 -0.833 0.000 0.260 104 K C -0.817 175.774 176.600 -0.015 0.000 1.049 104 K CA -0.802 55.486 56.287 0.001 0.000 0.890 104 K CB 1.252 33.801 32.500 0.083 0.000 1.430 104 K HN 0.372 nan 8.250 nan 0.000 0.459 105 H N 1.149 120.248 119.070 0.049 0.000 2.610 105 H HA 0.293 4.346 4.556 -0.837 0.000 0.336 105 H C 0.179 175.526 175.328 0.031 0.000 1.087 105 H CA -0.404 55.669 56.048 0.042 0.000 1.405 105 H CB 1.111 30.894 29.762 0.035 0.000 1.460 105 H HN 0.470 nan 8.280 nan 0.000 0.538 106 I N 0.694 121.342 120.570 0.131 0.000 2.392 106 I HA 0.449 4.119 4.170 -0.833 0.000 0.295 106 I C -0.559 175.480 176.117 -0.129 0.000 0.985 106 I CA -0.806 60.504 61.300 0.017 0.000 1.221 106 I CB 1.227 39.316 38.000 0.148 0.000 1.366 106 I HN 0.347 nan 8.210 nan 0.000 0.467 107 I N 6.952 127.321 120.570 -0.335 0.000 2.339 107 I HA 0.422 4.091 4.170 -0.833 0.000 0.290 107 I C -0.097 175.748 176.117 -0.453 0.000 0.994 107 I CA -0.739 60.388 61.300 -0.289 0.000 1.191 107 I CB 1.771 39.639 38.000 -0.219 0.000 1.343 107 I HN 0.557 nan 8.210 nan 0.000 0.458 108 V N 2.999 122.752 119.914 -0.268 0.000 2.960 108 V HA 0.928 4.548 4.120 -0.833 0.000 0.315 108 V C -0.133 175.910 176.094 -0.086 0.000 1.087 108 V CA -0.862 61.291 62.300 -0.245 0.000 0.982 108 V CB 1.746 33.432 31.823 -0.228 0.000 1.039 108 V HN 0.707 nan 8.190 nan 0.000 0.437 109 A N 1.449 124.262 122.820 -0.011 0.000 2.276 109 A HA 0.764 4.584 4.320 -0.833 0.000 0.316 109 A C -0.212 177.317 177.584 -0.092 0.000 1.229 109 A CA -0.340 51.722 52.037 0.041 0.000 0.851 109 A CB 0.428 19.519 19.000 0.153 0.000 1.165 109 A HN 1.085 nan 8.150 nan 0.000 0.513 110 c N 1.781 120.306 118.600 -0.125 0.000 2.493 110 c HA 0.937 5.007 4.570 -0.833 0.000 0.326 110 c C -0.007 173.867 174.090 -0.360 0.000 1.200 110 c CA -0.293 55.766 56.329 -0.450 0.000 1.739 110 c CB 0.949 42.924 42.510 -0.891 0.000 2.300 110 c HN 1.037 nan 8.230 nan 0.000 0.500 111 E N 0.842 120.815 120.200 -0.378 0.000 2.417 111 E HA 0.540 4.390 4.350 -0.833 0.000 0.280 111 E C -0.275 176.369 176.600 0.073 0.000 1.112 111 E CA -0.108 56.309 56.400 0.029 0.000 0.863 111 E CB 0.783 30.521 29.700 0.063 0.000 1.346 111 E HN 1.678 nan 8.360 nan 0.000 0.443 112 G N 1.042 109.940 108.800 0.165 0.000 2.681 112 G HA2 -0.060 3.400 3.960 -0.833 0.000 0.220 112 G HA3 -0.060 3.400 3.960 -0.833 0.000 0.220 112 G C -0.981 174.006 174.900 0.144 0.000 1.353 112 G CA -0.102 45.062 45.100 0.108 0.000 0.872 112 G HN 0.907 nan 8.290 nan 0.000 0.557 113 N N 0.822 119.571 118.700 0.082 0.000 2.542 113 N HA 0.556 4.796 4.740 -0.833 0.000 0.288 113 N C -2.024 173.510 175.510 0.039 0.000 1.115 113 N CA -0.814 52.275 53.050 0.066 0.000 0.924 113 N CB 1.206 39.716 38.487 0.037 0.000 1.526 113 N HN 0.726 nan 8.380 nan 0.000 0.515 114 P HA 0.078 nan 4.420 nan 0.000 0.268 114 P C -0.793 176.556 177.300 0.082 0.000 1.208 114 P CA -0.043 63.086 63.100 0.048 0.000 0.777 114 P CB 0.360 32.074 31.700 0.024 0.000 0.875 115 Y N 2.955 123.216 120.300 -0.066 0.000 2.620 115 Y HA 0.283 4.341 4.550 -0.822 0.000 0.352 115 Y C 0.260 176.087 175.900 -0.121 0.000 1.140 115 Y CA -0.567 57.478 58.100 -0.091 0.000 1.529 115 Y CB -0.554 37.840 38.460 -0.110 0.000 1.321 115 Y HN 0.205 nan 8.280 nan 0.000 0.501 116 V N 3.982 123.739 119.914 -0.261 0.000 3.019 116 V HA 0.763 4.383 4.120 -0.833 0.000 0.317 116 V C -2.807 173.021 176.094 -0.443 0.000 1.094 116 V CA -3.381 58.737 62.300 -0.303 0.000 1.000 116 V CB 1.805 33.530 31.823 -0.164 0.000 1.060 116 V HN 0.427 nan 8.190 nan 0.000 0.443 117 P HA 0.254 nan 4.420 nan 0.000 0.268 117 P C 0.439 177.323 177.300 -0.694 0.000 1.204 117 P CA 0.279 62.913 63.100 -0.776 0.000 0.768 117 P CB 0.999 31.924 31.700 -1.291 0.000 0.842 118 V N -0.269 119.416 119.914 -0.381 0.000 3.548 118 V HA 0.357 3.977 4.120 -0.833 0.000 0.279 118 V C 0.118 176.343 176.094 0.218 0.000 1.446 118 V CA 0.350 62.615 62.300 -0.059 0.000 1.023 118 V CB -0.925 30.892 31.823 -0.009 0.000 0.820 118 V HN 0.646 nan 8.190 nan 0.000 0.438 119 H N -0.568 118.544 119.070 0.070 0.000 3.038 119 H HA 0.580 4.666 4.556 -0.783 0.000 0.362 119 H C -1.962 173.506 175.328 0.234 0.000 1.167 119 H CA -0.852 55.343 56.048 0.245 0.000 1.197 119 H CB 1.895 31.723 29.762 0.110 0.000 1.840 119 H HN 0.107 nan 8.280 nan 0.000 0.540 120 F N 4.569 124.213 119.950 -0.510 0.000 2.390 120 F HA 0.213 4.652 4.527 -0.147 0.000 0.361 120 F C 0.386 175.651 175.800 -0.890 0.000 1.124 120 F CA -0.067 57.561 58.000 -0.619 0.000 1.149 120 F CB 0.876 39.239 39.000 -1.061 0.000 1.160 120 F HN 0.811 nan 8.300 nan 0.000 0.501 121 D N 3.657 123.509 120.400 -0.914 0.000 2.232 121 D HA 0.357 4.497 4.640 -0.833 0.000 0.220 121 D C -0.195 175.948 176.300 -0.261 0.000 0.982 121 D CA 1.193 54.961 54.000 -0.385 0.000 0.892 121 D CB 0.379 41.118 40.800 -0.101 0.000 1.040 121 D HN 0.551 nan 8.370 nan 0.000 0.463 122 A N -1.119 121.445 122.820 -0.427 0.000 2.602 122 A HA 0.655 4.475 4.320 -0.833 0.000 0.290 122 A C -1.312 176.178 177.584 -0.157 0.000 1.114 122 A CA -0.335 51.610 52.037 -0.153 0.000 0.683 122 A CB 1.424 20.380 19.000 -0.072 0.000 1.281 122 A HN 0.198 nan 8.150 nan 0.000 0.416 123 S N -0.471 115.271 115.700 0.070 0.000 2.521 123 S HA 0.810 4.780 4.470 -0.833 0.000 0.295 123 S C -0.742 173.909 174.600 0.084 0.000 1.098 123 S CA -0.490 57.783 58.200 0.122 0.000 0.999 123 S CB 1.255 64.586 63.200 0.217 0.000 1.034 123 S HN 2.025 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.973 119.914 0.099 0.000 2.409 124 V HA 0.000 3.620 4.120 -0.833 0.000 0.244 124 V CA 0.000 62.352 62.300 0.087 0.000 1.235 124 V CB 0.000 31.837 31.823 0.024 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556