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 1js0_1_C 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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.511 32.500 0.019 0.000 1.064 2 E N 2.474 122.686 120.200 0.020 0.000 2.502 2 E HA -0.030 4.320 4.350 0.000 0.000 0.261 2 E C -0.035 176.583 176.600 0.029 0.000 0.974 2 E CA 0.475 56.888 56.400 0.023 0.000 0.936 2 E CB 0.646 30.358 29.700 0.021 0.000 0.926 2 E HN 0.530 nan 8.360 nan 0.000 0.459 3 T N 1.345 115.918 114.554 0.031 0.000 2.868 3 T HA 0.317 4.667 4.350 0.000 0.000 0.292 3 T C 1.205 175.930 174.700 0.040 0.000 1.028 3 T CA -0.234 61.887 62.100 0.035 0.000 1.059 3 T CB 1.578 70.465 68.868 0.032 0.000 0.991 3 T HN 0.523 nan 8.240 nan 0.000 0.531 4 A N 1.788 124.630 122.820 0.036 0.000 1.940 4 A HA 0.114 4.434 4.320 0.000 0.000 0.219 4 A C 2.633 180.254 177.584 0.061 0.000 1.176 4 A CA 1.906 53.966 52.037 0.039 0.000 0.631 4 A CB -1.505 17.497 19.000 0.003 0.000 0.814 4 A HN 1.259 nan 8.150 nan 0.000 0.446 5 A N -0.244 122.596 122.820 0.033 0.000 1.898 5 A HA 0.192 4.512 4.320 0.000 0.000 0.216 5 A C 2.496 180.145 177.584 0.108 0.000 1.181 5 A CA 1.980 54.042 52.037 0.042 0.000 0.620 5 A CB -0.971 18.027 19.000 -0.003 0.000 0.819 5 A HN 1.067 nan 8.150 nan 0.000 0.442 6 A N -0.356 122.509 122.820 0.077 0.000 1.969 6 A HA -0.132 4.188 4.320 0.000 0.000 0.218 6 A C 2.109 179.743 177.584 0.084 0.000 1.169 6 A CA 1.896 53.978 52.037 0.075 0.000 0.635 6 A CB -0.402 18.625 19.000 0.046 0.000 0.810 6 A HN 0.549 nan 8.150 nan 0.000 0.445 7 K N -1.474 118.977 120.400 0.084 0.000 2.148 7 K HA -0.125 4.195 4.320 0.000 0.000 0.204 7 K C 1.716 178.368 176.600 0.087 0.000 1.050 7 K CA 1.417 57.742 56.287 0.063 0.000 0.942 7 K CB -0.295 32.239 32.500 0.056 0.000 0.724 7 K HN 0.429 nan 8.250 nan 0.000 0.446 8 F N 2.119 122.085 119.950 0.027 0.000 2.186 8 F HA -0.120 4.407 4.527 0.000 0.000 0.299 8 F C 1.721 177.561 175.800 0.066 0.000 1.090 8 F CA 1.550 59.605 58.000 0.091 0.000 1.307 8 F CB 0.059 39.106 39.000 0.079 0.000 1.019 8 F HN 0.103 nan 8.300 nan 0.000 0.489 9 E N 0.071 120.409 120.200 0.231 0.000 2.051 9 E HA -0.267 4.084 4.350 0.000 0.000 0.192 9 E C 2.319 178.908 176.600 -0.019 0.000 0.991 9 E CA 1.295 57.764 56.400 0.115 0.000 0.799 9 E CB -0.324 29.457 29.700 0.136 0.000 0.748 9 E HN 0.384 nan 8.360 nan 0.000 0.449 10 R N 0.948 121.433 120.500 -0.024 0.000 2.096 10 R HA -0.171 4.169 4.340 0.000 0.000 0.235 10 R C 2.062 178.298 176.300 -0.107 0.000 1.127 10 R CA 1.545 57.619 56.100 -0.044 0.000 0.968 10 R CB 0.080 30.360 30.300 -0.033 0.000 0.861 10 R HN 0.211 nan 8.270 nan 0.000 0.440 11 Q N -1.592 118.031 119.800 -0.294 0.000 2.354 11 Q HA -0.045 4.296 4.340 0.000 0.000 0.203 11 Q C 0.806 176.134 176.000 -1.121 0.000 0.933 11 Q CA 0.707 56.126 55.803 -0.641 0.000 0.901 11 Q CB 0.560 28.810 28.738 -0.813 0.000 1.007 11 Q HN 0.580 nan 8.270 nan 0.000 0.495 12 H N -1.909 116.858 119.070 -0.506 0.000 3.440 12 H HA 0.253 4.809 4.556 0.000 0.000 0.259 12 H C 0.048 175.209 175.328 -0.278 0.000 1.120 12 H CA 0.013 55.686 56.048 -0.626 0.000 1.191 12 H CB 0.978 30.026 29.762 -1.190 0.000 1.537 12 H HN 0.073 nan 8.280 nan 0.000 0.547 13 M N 1.539 121.111 119.600 -0.046 0.000 2.129 13 M HA 0.204 4.684 4.480 0.000 0.000 0.348 13 M C -0.477 175.867 176.300 0.074 0.000 1.116 13 M CA -0.243 55.086 55.300 0.047 0.000 1.022 13 M CB 1.570 34.214 32.600 0.073 0.000 1.599 13 M HN -0.040 nan 8.290 nan 0.000 0.449 14 D N 1.390 121.807 120.400 0.028 0.000 2.443 14 D HA 0.333 4.973 4.640 0.000 0.000 0.281 14 D C 0.314 176.651 176.300 0.062 0.000 1.210 14 D CA -0.022 53.984 54.000 0.009 0.000 0.875 14 D CB 0.816 41.594 40.800 -0.037 0.000 1.125 14 D HN 0.417 nan 8.370 nan 0.000 0.503 15 S N 0.001 115.740 115.700 0.066 0.000 2.387 15 S HA -0.141 4.329 4.470 0.000 0.000 0.226 15 S C 1.936 176.589 174.600 0.088 0.000 1.026 15 S CA 1.157 59.405 58.200 0.080 0.000 0.972 15 S CB -0.049 63.188 63.200 0.061 0.000 0.814 15 S HN 0.597 nan 8.310 nan 0.000 0.477 16 S N 0.266 116.009 115.700 0.072 0.000 2.584 16 S HA 0.015 4.485 4.470 0.000 0.000 0.240 16 S C 0.633 175.275 174.600 0.070 0.000 0.975 16 S CA 0.459 58.694 58.200 0.058 0.000 0.949 16 S CB -0.263 62.960 63.200 0.037 0.000 0.761 16 S HN 0.268 nan 8.310 nan 0.000 0.536 17 T N 1.052 115.681 114.554 0.124 0.000 2.893 17 T HA 0.502 4.852 4.350 0.000 0.000 0.293 17 T C 0.942 175.681 174.700 0.065 0.000 1.027 17 T CA -0.161 61.998 62.100 0.098 0.000 0.988 17 T CB 2.004 70.964 68.868 0.154 0.000 1.043 17 T HN 0.302 nan 8.240 nan 0.000 0.461 18 S N 1.707 117.361 115.700 -0.077 0.000 2.446 18 S HA 0.548 5.018 4.470 0.000 0.000 0.225 18 S C 0.740 175.110 174.600 -0.384 0.000 1.016 18 S CA 0.296 58.423 58.200 -0.122 0.000 0.943 18 S CB 0.094 63.242 63.200 -0.086 0.000 0.786 18 S HN 1.020 nan 8.310 nan 0.000 0.508 19 A N 0.119 122.535 122.820 -0.672 0.000 2.540 19 A HA 0.756 5.076 4.320 0.000 0.000 0.291 19 A C -0.847 176.224 177.584 -0.854 0.000 1.083 19 A CA -0.550 50.925 52.037 -0.937 0.000 0.650 19 A CB 0.017 18.763 19.000 -0.424 0.000 1.292 19 A HN 1.036 nan 8.150 nan 0.000 0.435 20 A N 0.612 122.944 122.820 -0.812 0.000 2.492 20 A HA 0.481 4.801 4.320 0.000 0.000 0.254 20 A C 1.250 178.616 177.584 -0.363 0.000 1.091 20 A CA 0.575 52.088 52.037 -0.873 0.000 0.768 20 A CB -0.360 18.186 19.000 -0.758 0.000 1.028 20 A HN 2.042 nan 8.150 nan 0.000 0.498 21 S N 1.296 116.889 115.700 -0.179 0.000 2.603 21 S HA 0.283 4.753 4.470 0.000 0.000 0.220 21 S C 0.538 175.127 174.600 -0.018 0.000 0.967 21 S CA 0.455 58.614 58.200 -0.069 0.000 0.920 21 S CB -0.657 62.535 63.200 -0.013 0.000 0.773 21 S HN 1.907 nan 8.310 nan 0.000 0.529 22 S N -0.103 115.606 115.700 0.014 0.000 2.595 22 S HA 0.422 4.892 4.470 0.000 0.000 0.270 22 S C 0.464 175.110 174.600 0.077 0.000 1.145 22 S CA -0.147 58.077 58.200 0.041 0.000 0.825 22 S CB 0.701 63.934 63.200 0.055 0.000 1.107 22 S HN 0.373 nan 8.310 nan 0.000 0.461 23 S N 0.769 116.507 115.700 0.063 0.000 2.474 23 S HA -0.051 4.420 4.470 0.000 0.000 0.235 23 S C 0.827 175.494 174.600 0.113 0.000 0.997 23 S CA 0.764 59.012 58.200 0.080 0.000 0.949 23 S CB -0.784 62.449 63.200 0.055 0.000 0.766 23 S HN 0.694 nan 8.310 nan 0.000 0.517 24 N N 0.376 119.139 118.700 0.104 0.000 2.336 24 N HA 0.088 4.828 4.740 0.000 0.000 0.189 24 N C 0.897 176.470 175.510 0.106 0.000 1.113 24 N CA 0.181 53.287 53.050 0.093 0.000 0.858 24 N CB -0.389 38.131 38.487 0.054 0.000 0.970 24 N HN 0.576 nan 8.380 nan 0.000 0.471 25 Y N 1.564 121.866 120.300 0.003 0.000 2.102 25 Y HA -0.348 4.202 4.550 0.000 0.000 0.280 25 Y C 2.271 178.150 175.900 -0.035 0.000 1.178 25 Y CA 1.589 59.674 58.100 -0.026 0.000 1.146 25 Y CB -0.448 38.002 38.460 -0.015 0.000 0.968 25 Y HN 0.049 nan 8.280 nan 0.000 0.504 26 c N 0.761 119.446 118.600 0.142 0.000 2.429 26 c HA -0.178 4.392 4.570 0.000 0.000 0.277 26 c C 2.522 176.580 174.090 -0.054 0.000 1.262 26 c CA 1.300 57.644 56.329 0.025 0.000 1.733 26 c CB -1.368 41.255 42.510 0.187 0.000 2.010 26 c HN 0.645 nan 8.230 nan 0.000 0.483 27 N N 0.855 119.598 118.700 0.073 0.000 2.104 27 N HA -0.146 4.594 4.740 0.000 0.000 0.190 27 N C 1.789 177.286 175.510 -0.021 0.000 1.024 27 N CA 1.378 54.490 53.050 0.104 0.000 0.853 27 N CB -0.517 38.033 38.487 0.104 0.000 1.008 27 N HN 0.686 nan 8.380 nan 0.000 0.424 28 Q N -0.405 119.334 119.800 -0.102 0.000 2.083 28 Q HA 0.059 4.399 4.340 0.000 0.000 0.198 28 Q C 1.890 177.733 176.000 -0.261 0.000 0.969 28 Q CA 0.851 56.558 55.803 -0.160 0.000 0.838 28 Q CB -0.032 28.606 28.738 -0.168 0.000 0.900 28 Q HN 0.298 nan 8.270 nan 0.000 0.436 29 M N -0.107 119.220 119.600 -0.454 0.000 2.156 29 M HA -0.040 4.440 4.480 0.000 0.000 0.264 29 M C 2.104 178.232 176.300 -0.286 0.000 1.067 29 M CA 1.130 56.084 55.300 -0.577 0.000 1.131 29 M CB -0.513 31.353 32.600 -1.224 0.000 1.368 29 M HN 0.299 nan 8.290 nan 0.000 0.416 30 M N 0.077 119.551 119.600 -0.209 0.000 2.149 30 M HA -0.199 4.281 4.480 0.000 0.000 0.261 30 M C 2.064 178.321 176.300 -0.071 0.000 1.064 30 M CA 1.574 56.781 55.300 -0.154 0.000 1.102 30 M CB -1.278 31.044 32.600 -0.462 0.000 1.369 30 M HN 0.270 nan 8.290 nan 0.000 0.408 31 K N 0.297 120.658 120.400 -0.064 0.000 2.007 31 K HA -0.102 4.218 4.320 0.000 0.000 0.206 31 K C 2.093 178.664 176.600 -0.049 0.000 1.047 31 K CA 1.761 58.031 56.287 -0.029 0.000 0.937 31 K CB 0.021 32.507 32.500 -0.023 0.000 0.718 31 K HN 0.352 nan 8.250 nan 0.000 0.438 32 S N 0.263 115.908 115.700 -0.091 0.000 2.447 32 S HA -0.014 4.456 4.470 0.000 0.000 0.233 32 S C 1.525 176.078 174.600 -0.078 0.000 1.006 32 S CA 0.421 58.567 58.200 -0.090 0.000 0.957 32 S CB -0.071 63.054 63.200 -0.125 0.000 0.773 32 S HN 0.211 nan 8.310 nan 0.000 0.507 33 R N 1.562 122.016 120.500 -0.076 0.000 2.426 33 R HA 0.300 4.640 4.340 0.000 0.000 0.263 33 R C -0.141 176.143 176.300 -0.026 0.000 0.961 33 R CA 0.068 56.144 56.100 -0.040 0.000 1.086 33 R CB -1.576 28.731 30.300 0.012 0.000 1.186 33 R HN 0.646 nan 8.270 nan 0.000 0.537 34 N N 0.380 119.068 118.700 -0.021 0.000 2.725 34 N HA -0.172 4.568 4.740 0.000 0.000 0.249 34 N C 0.039 175.551 175.510 0.003 0.000 1.103 34 N CA 0.163 53.211 53.050 -0.003 0.000 0.707 34 N CB -0.985 37.500 38.487 -0.003 0.000 1.043 34 N HN 0.205 nan 8.380 nan 0.000 0.553 35 L N -0.422 120.801 121.223 -0.001 0.000 2.611 35 L HA 0.124 4.464 4.340 0.000 0.000 0.229 35 L C 1.649 178.560 176.870 0.068 0.000 1.137 35 L CA 0.902 55.743 54.840 0.001 0.000 0.901 35 L CB -0.145 41.881 42.059 -0.056 0.000 1.098 35 L HN 0.368 nan 8.230 nan 0.000 0.456 36 T N -6.484 108.126 114.554 0.094 0.000 3.043 36 T HA 0.156 4.506 4.350 0.000 0.000 0.272 36 T C 1.409 176.229 174.700 0.200 0.000 0.990 36 T CA -0.344 61.856 62.100 0.166 0.000 0.897 36 T CB 0.470 69.436 68.868 0.164 0.000 1.111 36 T HN -0.109 nan 8.240 nan 0.000 0.529 37 K N 1.863 122.345 120.400 0.137 0.000 2.062 37 K HA 0.087 4.407 4.320 0.000 0.000 0.205 37 K C 1.322 178.001 176.600 0.132 0.000 1.051 37 K CA 1.279 57.654 56.287 0.147 0.000 0.941 37 K CB 0.002 32.548 32.500 0.076 0.000 0.719 37 K HN 0.272 nan 8.250 nan 0.000 0.440 38 D N 0.003 120.440 120.400 0.061 0.000 2.360 38 D HA 0.068 4.708 4.640 0.000 0.000 0.210 38 D C -0.014 176.227 176.300 -0.098 0.000 1.047 38 D CA 0.265 54.250 54.000 -0.025 0.000 0.854 38 D CB 0.416 41.206 40.800 -0.017 0.000 0.936 38 D HN 0.263 nan 8.370 nan 0.000 0.514 39 R N -2.090 118.410 120.500 -0.001 0.000 3.357 39 R HA 0.123 4.463 4.340 0.000 0.000 0.278 39 R C -1.650 174.754 176.300 0.173 0.000 0.931 39 R CA -0.810 55.298 56.100 0.013 0.000 0.810 39 R CB -0.450 29.826 30.300 -0.040 0.000 1.402 39 R HN -0.095 nan 8.270 nan 0.000 0.524 40 c N 1.480 120.188 118.600 0.181 0.000 2.256 40 c HA 0.352 4.922 4.570 0.000 0.000 0.333 40 c C 0.493 174.689 174.090 0.177 0.000 1.183 40 c CA -0.406 56.043 56.329 0.199 0.000 1.692 40 c CB -0.145 42.432 42.510 0.112 0.000 2.274 40 c HN 0.618 nan 8.230 nan 0.000 0.509 41 K N 4.519 125.045 120.400 0.210 0.000 2.412 41 K HA 0.080 4.400 4.320 0.000 0.000 0.284 41 K C -1.622 175.116 176.600 0.230 0.000 1.046 41 K CA -0.746 55.630 56.287 0.148 0.000 0.999 41 K CB 0.727 33.272 32.500 0.075 0.000 0.941 41 K HN 0.325 nan 8.250 nan 0.000 0.474 42 P HA -0.189 nan 4.420 nan 0.000 0.214 42 P C -0.333 177.081 177.300 0.189 0.000 1.163 42 P CA 0.697 63.880 63.100 0.138 0.000 0.883 42 P CB 0.261 32.005 31.700 0.073 0.000 0.788 43 V N -1.682 118.308 119.914 0.127 0.000 2.925 43 V HA 0.640 4.760 4.120 0.000 0.000 0.311 43 V C -1.539 174.567 176.094 0.021 0.000 1.104 43 V CA -0.616 61.742 62.300 0.098 0.000 0.954 43 V CB 2.172 34.035 31.823 0.068 0.000 1.022 43 V HN -0.047 nan 8.190 nan 0.000 0.427 44 N N 1.521 120.197 118.700 -0.039 0.000 2.516 44 N HA 0.555 5.295 4.740 0.000 0.000 0.268 44 N C -1.298 174.077 175.510 -0.224 0.000 1.096 44 N CA 0.010 52.961 53.050 -0.165 0.000 0.954 44 N CB 2.360 40.633 38.487 -0.358 0.000 1.676 44 N HN 0.831 nan 8.380 nan 0.000 0.490 45 T N 1.442 115.873 114.554 -0.205 0.000 2.856 45 T HA 0.688 5.038 4.350 0.000 0.000 0.283 45 T C -1.271 173.244 174.700 -0.307 0.000 1.008 45 T CA -0.334 61.662 62.100 -0.173 0.000 0.997 45 T CB 0.254 69.092 68.868 -0.050 0.000 0.992 45 T HN 0.217 nan 8.240 nan 0.000 0.454 46 F N 2.749 122.700 119.950 0.002 0.000 2.443 46 F HA 0.630 5.157 4.527 0.000 0.000 0.335 46 F C 0.028 175.694 175.800 -0.223 0.000 1.104 46 F CA -0.862 57.074 58.000 -0.107 0.000 1.013 46 F CB 2.078 41.032 39.000 -0.077 0.000 1.136 46 F HN 0.334 nan 8.300 nan 0.000 0.470 47 V N 3.171 123.051 119.914 -0.057 0.000 2.435 47 V HA 0.252 4.372 4.120 0.000 0.000 0.290 47 V C -0.208 175.774 176.094 -0.187 0.000 1.030 47 V CA -0.837 61.412 62.300 -0.086 0.000 0.881 47 V CB 1.128 32.965 31.823 0.023 0.000 0.983 47 V HN 0.627 nan 8.190 nan 0.000 0.445 48 H N 4.555 123.674 119.070 0.081 0.000 2.565 48 H HA 0.539 5.095 4.556 0.000 0.000 0.231 48 H C -0.356 174.997 175.328 0.042 0.000 1.692 48 H CA -0.184 55.896 56.048 0.054 0.000 1.269 48 H CB 0.437 30.207 29.762 0.013 0.000 1.615 48 H HN 0.662 nan 8.280 nan 0.000 0.554 49 E N 0.609 120.873 120.200 0.108 0.000 2.445 49 E HA 0.176 4.526 4.350 0.000 0.000 0.279 49 E C -0.237 176.408 176.600 0.074 0.000 1.018 49 E CA -0.724 55.727 56.400 0.085 0.000 0.816 49 E CB 1.661 31.405 29.700 0.073 0.000 1.356 49 E HN 0.397 nan 8.360 nan 0.000 0.462 50 S N 0.012 115.749 115.700 0.062 0.000 2.593 50 S HA 0.106 4.576 4.470 0.000 0.000 0.269 50 S C 1.187 175.823 174.600 0.060 0.000 1.334 50 S CA -0.533 57.700 58.200 0.055 0.000 1.015 50 S CB 0.732 63.958 63.200 0.042 0.000 0.912 50 S HN 0.540 nan 8.310 nan 0.000 0.541 51 L N 2.129 123.387 121.223 0.058 0.000 2.046 51 L HA 0.031 4.371 4.340 0.000 0.000 0.208 51 L C 2.588 179.483 176.870 0.041 0.000 1.077 51 L CA 2.388 57.266 54.840 0.063 0.000 0.747 51 L CB -1.598 40.494 42.059 0.056 0.000 0.896 51 L HN 0.951 nan 8.230 nan 0.000 0.432 52 A N -0.680 122.158 122.820 0.030 0.000 1.883 52 A HA -0.253 4.067 4.320 0.000 0.000 0.217 52 A C 2.018 179.611 177.584 0.015 0.000 1.186 52 A CA 2.039 54.085 52.037 0.016 0.000 0.624 52 A CB -0.933 18.077 19.000 0.016 0.000 0.822 52 A HN 0.550 nan 8.150 nan 0.000 0.444 53 D N -0.433 119.984 120.400 0.028 0.000 2.144 53 D HA -0.095 4.545 4.640 0.000 0.000 0.199 53 D C 2.046 178.361 176.300 0.025 0.000 0.984 53 D CA 1.475 55.493 54.000 0.030 0.000 0.834 53 D CB -0.358 40.467 40.800 0.042 0.000 0.955 53 D HN 0.250 nan 8.370 nan 0.000 0.465 54 V N 0.815 120.753 119.914 0.040 0.000 2.407 54 V HA -0.181 3.939 4.120 0.000 0.000 0.245 54 V C 2.418 178.500 176.094 -0.019 0.000 1.041 54 V CA 1.289 63.617 62.300 0.046 0.000 1.040 54 V CB -0.446 31.455 31.823 0.129 0.000 0.671 54 V HN 0.173 nan 8.190 nan 0.000 0.455 55 Q N 0.070 119.853 119.800 -0.029 0.000 2.170 55 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 55 Q C 2.286 178.226 176.000 -0.101 0.000 0.976 55 Q CA 1.558 57.311 55.803 -0.083 0.000 0.858 55 Q CB -0.336 28.366 28.738 -0.060 0.000 0.907 55 Q HN 0.663 nan 8.270 nan 0.000 0.433 56 A N 0.299 123.079 122.820 -0.066 0.000 2.168 56 A HA -0.045 4.275 4.320 0.000 0.000 0.215 56 A C 2.130 179.645 177.584 -0.114 0.000 1.152 56 A CA 0.561 52.554 52.037 -0.073 0.000 0.716 56 A CB -0.184 18.802 19.000 -0.024 0.000 0.794 56 A HN 0.181 nan 8.150 nan 0.000 0.465 57 V N -1.121 118.723 119.914 -0.117 0.000 2.759 57 V HA -0.258 3.862 4.120 0.000 0.000 0.256 57 V C 2.233 178.187 176.094 -0.233 0.000 1.080 57 V CA 1.640 63.854 62.300 -0.142 0.000 1.101 57 V CB -1.018 30.759 31.823 -0.077 0.000 0.698 57 V HN 0.709 nan 8.190 nan 0.000 0.477 58 c N -0.093 118.317 118.600 -0.317 0.000 2.443 58 c HA -0.028 4.542 4.570 0.000 0.000 0.290 58 c C 2.254 175.838 174.090 -0.844 0.000 1.476 58 c CA 1.003 56.965 56.329 -0.613 0.000 1.772 58 c CB -1.316 40.930 42.510 -0.440 0.000 1.714 58 c HN 0.545 nan 8.230 nan 0.000 0.562 59 S N -0.673 114.757 115.700 -0.450 0.000 2.749 59 S HA 0.142 4.612 4.470 0.000 0.000 0.246 59 S C 0.657 175.162 174.600 -0.158 0.000 1.023 59 S CA -0.205 57.820 58.200 -0.291 0.000 1.012 59 S CB 0.243 63.355 63.200 -0.148 0.000 0.942 59 S HN 0.674 nan 8.310 nan 0.000 0.531 60 Q N 1.367 121.030 119.800 -0.229 0.000 3.042 60 Q HA 0.350 4.690 4.340 0.000 0.000 0.201 60 Q C 0.083 175.963 176.000 -0.200 0.000 1.156 60 Q CA -0.684 54.841 55.803 -0.462 0.000 0.440 60 Q CB 0.307 28.501 28.738 -0.906 0.000 5.406 60 Q HN 0.086 nan 8.270 nan 0.000 0.316 61 K N 2.296 122.476 120.400 -0.367 0.000 2.349 61 K HA 0.040 4.360 4.320 0.000 0.000 0.289 61 K C -0.413 176.176 176.600 -0.018 0.000 1.064 61 K CA 0.014 56.291 56.287 -0.016 0.000 0.947 61 K CB 0.200 32.730 32.500 0.050 0.000 1.007 61 K HN 0.407 nan 8.250 nan 0.000 0.478 62 N N 3.690 122.358 118.700 -0.055 0.000 2.483 62 N HA 0.054 4.794 4.740 0.000 0.000 0.264 62 N C -0.703 174.663 175.510 -0.239 0.000 1.197 62 N CA -0.192 52.635 53.050 -0.372 0.000 0.927 62 N CB 0.659 38.960 38.487 -0.310 0.000 1.065 62 N HN 0.383 nan 8.380 nan 0.000 0.461 63 V N -0.048 119.699 119.914 -0.278 0.000 3.159 63 V HA 0.745 4.865 4.120 0.000 0.000 0.308 63 V C -0.133 175.863 176.094 -0.163 0.000 1.190 63 V CA -1.271 60.931 62.300 -0.163 0.000 1.037 63 V CB 0.875 32.629 31.823 -0.115 0.000 1.060 63 V HN 0.747 nan 8.190 nan 0.000 0.437 64 A N 0.635 123.391 122.820 -0.108 0.000 2.511 64 A HA 0.488 4.808 4.320 0.000 0.000 0.242 64 A C 0.323 177.858 177.584 -0.083 0.000 1.069 64 A CA 0.140 52.124 52.037 -0.089 0.000 0.763 64 A CB -0.367 18.597 19.000 -0.060 0.000 1.001 64 A HN 1.189 nan 8.150 nan 0.000 0.498 65 c N 2.321 120.874 118.600 -0.077 0.000 2.401 65 c HA 0.308 4.878 4.570 0.000 0.000 0.365 65 c C 1.879 175.944 174.090 -0.041 0.000 1.250 65 c CA -0.651 55.641 56.329 -0.061 0.000 2.131 65 c CB 0.953 43.428 42.510 -0.058 0.000 2.445 65 c HN 1.035 nan 8.230 nan 0.000 0.550 66 K N 1.988 122.369 120.400 -0.031 0.000 2.152 66 K HA -0.151 4.169 4.320 0.000 0.000 0.206 66 K C 1.470 178.059 176.600 -0.018 0.000 1.048 66 K CA 1.564 57.838 56.287 -0.022 0.000 0.933 66 K CB -0.089 32.402 32.500 -0.016 0.000 0.721 66 K HN 0.763 nan 8.250 nan 0.000 0.447 67 N N -0.075 118.614 118.700 -0.018 0.000 2.398 67 N HA -0.032 4.708 4.740 0.000 0.000 0.188 67 N C 1.031 176.532 175.510 -0.015 0.000 1.122 67 N CA 1.071 54.113 53.050 -0.013 0.000 0.866 67 N CB 0.551 39.033 38.487 -0.008 0.000 0.970 67 N HN 0.275 nan 8.380 nan 0.000 0.462 68 G N -0.311 108.476 108.800 -0.022 0.000 2.205 68 G HA2 -0.319 3.641 3.960 0.000 0.000 0.261 68 G HA3 -0.319 3.641 3.960 0.000 0.000 0.261 68 G C -0.049 174.837 174.900 -0.023 0.000 0.980 68 G CA 0.357 45.444 45.100 -0.022 0.000 0.632 68 G HN 0.523 nan 8.290 nan 0.000 0.533 69 Q N 0.183 119.970 119.800 -0.022 0.000 2.471 69 Q HA 0.470 4.810 4.340 0.000 0.000 0.223 69 Q C 1.209 177.185 176.000 -0.041 0.000 1.045 69 Q CA 0.730 56.522 55.803 -0.018 0.000 0.956 69 Q CB 0.416 29.150 28.738 -0.007 0.000 1.249 69 Q HN 0.457 nan 8.270 nan 0.000 0.549 70 T N -1.337 113.195 114.554 -0.037 0.000 3.242 70 T HA 0.154 4.504 4.350 0.000 0.000 0.253 70 T C 0.016 174.658 174.700 -0.097 0.000 0.946 70 T CA -0.604 61.453 62.100 -0.072 0.000 0.944 70 T CB -0.442 68.397 68.868 -0.047 0.000 1.122 70 T HN 0.598 nan 8.240 nan 0.000 0.546 71 N N -0.280 118.366 118.700 -0.091 0.000 2.365 71 N HA 0.171 4.912 4.740 0.000 0.000 0.257 71 N C -0.706 174.760 175.510 -0.073 0.000 1.287 71 N CA -0.479 52.551 53.050 -0.033 0.000 0.882 71 N CB -0.567 37.946 38.487 0.044 0.000 1.250 71 N HN 0.301 nan 8.380 nan 0.000 0.507 72 c N 0.934 119.360 118.600 -0.290 0.000 2.358 72 c HA 0.597 5.167 4.570 0.000 0.000 0.342 72 c C -0.758 173.013 174.090 -0.532 0.000 1.234 72 c CA -0.329 55.859 56.329 -0.234 0.000 1.969 72 c CB -0.733 41.682 42.510 -0.158 0.000 2.346 72 c HN 0.403 nan 8.230 nan 0.000 0.525 73 Y N 1.046 121.291 120.300 -0.092 0.000 2.457 73 Y HA 0.484 5.034 4.550 0.000 0.000 0.343 73 Y C -0.007 175.824 175.900 -0.115 0.000 0.994 73 Y CA -0.528 57.504 58.100 -0.113 0.000 1.031 73 Y CB 1.216 39.595 38.460 -0.136 0.000 1.246 73 Y HN 0.629 nan 8.280 nan 0.000 0.449 74 Q N 1.939 121.731 119.800 -0.014 0.000 2.245 74 Q HA 0.537 4.877 4.340 0.000 0.000 0.256 74 Q C -0.661 175.289 176.000 -0.083 0.000 0.942 74 Q CA -0.882 54.901 55.803 -0.034 0.000 0.896 74 Q CB 1.303 30.007 28.738 -0.057 0.000 1.272 74 Q HN 0.784 nan 8.270 nan 0.000 0.442 75 S N 2.758 118.455 115.700 -0.004 0.000 2.564 75 S HA 0.096 4.566 4.470 0.000 0.000 0.278 75 S C 0.388 175.050 174.600 0.103 0.000 1.333 75 S CA -0.486 57.709 58.200 -0.008 0.000 1.048 75 S CB 0.375 63.624 63.200 0.082 0.000 0.900 75 S HN 0.670 nan 8.310 nan 0.000 0.505 76 Y N 2.075 122.453 120.300 0.129 0.000 2.224 76 Y HA -0.003 4.547 4.550 0.000 0.000 0.289 76 Y C 1.901 177.943 175.900 0.236 0.000 1.146 76 Y CA 1.053 59.225 58.100 0.120 0.000 1.182 76 Y CB -0.715 37.788 38.460 0.073 0.000 0.983 76 Y HN 0.868 nan 8.280 nan 0.000 0.524 77 S N -0.824 115.093 115.700 0.360 0.000 2.648 77 S HA 0.489 4.959 4.470 0.000 0.000 0.305 77 S C 0.003 174.612 174.600 0.015 0.000 1.094 77 S CA -0.398 57.933 58.200 0.219 0.000 0.983 77 S CB 1.382 64.660 63.200 0.129 0.000 1.101 77 S HN 0.238 nan 8.310 nan 0.000 0.514 78 T N 0.735 115.130 114.554 -0.264 0.000 2.899 78 T HA 0.573 4.923 4.350 0.000 0.000 0.295 78 T C 0.050 174.682 174.700 -0.113 0.000 1.033 78 T CA -0.521 61.364 62.100 -0.360 0.000 1.084 78 T CB 0.040 68.692 68.868 -0.360 0.000 0.979 78 T HN 0.692 nan 8.240 nan 0.000 0.532 79 M N 1.579 121.138 119.600 -0.069 0.000 2.619 79 M HA 0.402 4.882 4.480 0.000 0.000 0.297 79 M C 0.003 176.313 176.300 0.016 0.000 1.229 79 M CA -0.993 54.306 55.300 -0.001 0.000 0.860 79 M CB 2.594 35.211 32.600 0.029 0.000 1.741 79 M HN 0.747 nan 8.290 nan 0.000 0.462 80 S N 3.106 118.839 115.700 0.054 0.000 2.474 80 S HA 0.613 5.083 4.470 0.000 0.000 0.276 80 S C -0.600 174.111 174.600 0.185 0.000 1.227 80 S CA -0.705 57.548 58.200 0.088 0.000 1.050 80 S CB -0.222 63.022 63.200 0.073 0.000 0.939 80 S HN 0.584 nan 8.310 nan 0.000 0.490 81 I N 1.780 122.446 120.570 0.159 0.000 3.108 81 I HA 0.734 4.904 4.170 0.000 0.000 0.312 81 I C -1.020 175.213 176.117 0.193 0.000 1.095 81 I CA -0.850 60.552 61.300 0.170 0.000 1.000 81 I CB 2.406 40.452 38.000 0.077 0.000 1.229 81 I HN 0.378 nan 8.210 nan 0.000 0.454 82 T N 1.680 116.358 114.554 0.207 0.000 2.906 82 T HA 0.325 4.675 4.350 0.000 0.000 0.302 82 T C -1.086 173.747 174.700 0.221 0.000 1.002 82 T CA -0.401 61.831 62.100 0.220 0.000 0.988 82 T CB 0.819 69.868 68.868 0.302 0.000 0.972 82 T HN 0.488 nan 8.240 nan 0.000 0.447 83 D N 1.931 122.418 120.400 0.146 0.000 2.264 83 D HA 0.361 5.001 4.640 0.000 0.000 0.250 83 D C -0.365 176.027 176.300 0.154 0.000 1.113 83 D CA -0.277 53.791 54.000 0.113 0.000 0.871 83 D CB 1.005 41.852 40.800 0.079 0.000 1.167 83 D HN 0.486 nan 8.370 nan 0.000 0.447 84 c N 3.088 121.766 118.600 0.130 0.000 2.301 84 c HA 0.532 5.102 4.570 0.000 0.000 0.323 84 c C 0.392 174.610 174.090 0.214 0.000 1.265 84 c CA -0.843 55.583 56.329 0.163 0.000 1.503 84 c CB 0.336 42.864 42.510 0.029 0.000 2.195 84 c HN 0.487 nan 8.230 nan 0.000 0.477 85 R N 2.399 123.076 120.500 0.295 0.000 2.476 85 R HA 0.337 4.677 4.340 0.000 0.000 0.305 85 R C -0.217 176.223 176.300 0.233 0.000 0.965 85 R CA -0.281 55.969 56.100 0.250 0.000 0.867 85 R CB 1.036 31.415 30.300 0.131 0.000 1.176 85 R HN 0.911 nan 8.270 nan 0.000 0.447 86 E N 2.464 122.737 120.200 0.123 0.000 2.481 86 E HA -0.060 4.290 4.350 0.000 0.000 0.263 86 E C -0.278 176.243 176.600 -0.132 0.000 0.992 86 E CA 0.315 56.565 56.400 -0.250 0.000 0.938 86 E CB 0.705 30.273 29.700 -0.221 0.000 0.933 86 E HN 0.636 nan 8.360 nan 0.000 0.453 87 T N 1.127 115.573 114.554 -0.180 0.000 2.788 87 T HA 0.239 4.589 4.350 0.000 0.000 0.287 87 T C 1.331 175.988 174.700 -0.071 0.000 1.007 87 T CA -0.348 61.701 62.100 -0.084 0.000 1.005 87 T CB 1.381 70.205 68.868 -0.073 0.000 1.012 87 T HN 0.532 nan 8.240 nan 0.000 0.530 88 G N 0.086 108.863 108.800 -0.039 0.000 2.448 88 G HA2 -0.105 3.855 3.960 0.000 0.000 0.219 88 G HA3 -0.105 3.855 3.960 0.000 0.000 0.219 88 G C 1.439 176.319 174.900 -0.034 0.000 1.127 88 G CA 0.549 45.631 45.100 -0.029 0.000 0.766 88 G HN 0.700 nan 8.290 nan 0.000 0.552 89 S N -0.415 115.260 115.700 -0.041 0.000 2.556 89 S HA 0.249 4.719 4.470 0.000 0.000 0.216 89 S C 1.125 175.692 174.600 -0.055 0.000 0.970 89 S CA -0.206 57.971 58.200 -0.039 0.000 0.912 89 S CB 0.339 63.520 63.200 -0.032 0.000 0.790 89 S HN 0.324 nan 8.310 nan 0.000 0.504 90 S N 2.279 117.927 115.700 -0.087 0.000 2.549 90 S HA 0.282 4.752 4.470 0.000 0.000 0.286 90 S C -0.407 174.150 174.600 -0.072 0.000 1.314 90 S CA 0.220 58.348 58.200 -0.119 0.000 1.062 90 S CB 0.125 63.186 63.200 -0.232 0.000 0.865 90 S HN 0.327 nan 8.310 nan 0.000 0.498 91 K N 2.955 123.326 120.400 -0.048 0.000 2.579 91 K HA 0.073 4.393 4.320 0.000 0.000 0.257 91 K C -1.632 174.986 176.600 0.031 0.000 0.950 91 K CA -0.624 55.668 56.287 0.008 0.000 0.862 91 K CB 1.154 33.660 32.500 0.010 0.000 1.317 91 K HN 0.735 nan 8.250 nan 0.000 0.436 92 Y N 5.170 125.457 120.300 -0.022 0.000 2.805 92 Y HA -0.027 4.523 4.550 0.000 0.000 0.337 92 Y C -1.102 174.793 175.900 -0.007 0.000 1.252 92 Y CA -0.226 57.870 58.100 -0.008 0.000 1.515 92 Y CB 0.746 39.206 38.460 0.000 0.000 1.305 92 Y HN 0.478 nan 8.280 nan 0.000 0.600 93 P HA 0.004 nan 4.420 nan 0.000 0.253 93 P C -0.886 176.134 177.300 -0.467 0.000 1.260 93 P CA 0.544 63.012 63.100 -1.053 0.000 0.800 93 P CB 0.308 31.553 31.700 -0.758 0.000 1.162 94 N N 0.592 119.147 118.700 -0.242 0.000 3.170 94 N HA 0.114 4.854 4.740 0.000 0.000 0.305 94 N C -0.253 175.194 175.510 -0.105 0.000 1.499 94 N CA -0.239 52.727 53.050 -0.140 0.000 1.110 94 N CB 0.008 38.437 38.487 -0.097 0.000 1.390 94 N HN 0.111 nan 8.380 nan 0.000 0.508 95 c N 1.274 119.820 118.600 -0.091 0.000 2.653 95 c HA 0.570 5.140 4.570 0.000 0.000 0.421 95 c C 1.083 175.098 174.090 -0.124 0.000 1.334 95 c CA -0.512 55.762 56.329 -0.092 0.000 1.885 95 c CB -0.789 41.749 42.510 0.047 0.000 2.645 95 c HN 0.584 nan 8.230 nan 0.000 0.601 96 A N 2.960 125.591 122.820 -0.316 0.000 2.486 96 A HA 0.824 5.144 4.320 0.000 0.000 0.300 96 A C -1.529 175.764 177.584 -0.486 0.000 1.048 96 A CA -0.421 51.481 52.037 -0.225 0.000 0.696 96 A CB 0.851 19.787 19.000 -0.106 0.000 1.278 96 A HN 0.774 nan 8.150 nan 0.000 0.405 97 Y N 0.452 120.771 120.300 0.032 0.000 2.536 97 Y HA 0.594 5.144 4.550 0.000 0.000 0.347 97 Y C 0.259 176.192 175.900 0.055 0.000 1.000 97 Y CA -0.645 57.484 58.100 0.049 0.000 1.051 97 Y CB 2.238 40.738 38.460 0.067 0.000 1.259 97 Y HN 0.713 nan 8.280 nan 0.000 0.468 98 K N 1.064 121.595 120.400 0.219 0.000 2.183 98 K HA 0.501 4.821 4.320 0.000 0.000 0.274 98 K C -1.108 175.602 176.600 0.185 0.000 1.009 98 K CA -0.341 56.037 56.287 0.152 0.000 0.888 98 K CB 0.913 33.473 32.500 0.101 0.000 1.078 98 K HN 0.696 nan 8.250 nan 0.000 0.459 99 T N 3.056 117.705 114.554 0.158 0.000 2.767 99 T HA 0.286 4.636 4.350 0.000 0.000 0.284 99 T C -0.979 173.786 174.700 0.109 0.000 0.973 99 T CA -0.399 61.801 62.100 0.166 0.000 0.996 99 T CB 1.333 70.309 68.868 0.179 0.000 0.927 99 T HN 0.577 nan 8.240 nan 0.000 0.456 100 T N 3.555 118.171 114.554 0.103 0.000 2.965 100 T HA 0.323 4.673 4.350 0.000 0.000 0.306 100 T C -0.523 174.208 174.700 0.051 0.000 0.991 100 T CA -0.748 61.391 62.100 0.064 0.000 1.001 100 T CB 1.581 70.486 68.868 0.063 0.000 0.984 100 T HN 0.434 nan 8.240 nan 0.000 0.446 101 Q N 2.475 122.283 119.800 0.013 0.000 2.288 101 Q HA 0.751 5.091 4.340 0.000 0.000 0.254 101 Q C -0.716 175.285 176.000 0.001 0.000 0.932 101 Q CA -0.161 55.634 55.803 -0.013 0.000 0.902 101 Q CB 0.854 29.548 28.738 -0.073 0.000 1.203 101 Q HN 0.912 nan 8.270 nan 0.000 0.415 102 A N 3.778 126.606 122.820 0.013 0.000 2.557 102 A HA 0.662 4.982 4.320 0.000 0.000 0.292 102 A C -1.525 176.064 177.584 0.009 0.000 1.139 102 A CA -0.869 51.174 52.037 0.011 0.000 0.665 102 A CB 1.376 20.389 19.000 0.021 0.000 1.285 102 A HN 0.734 nan 8.150 nan 0.000 0.433 103 N N 1.110 119.807 118.700 -0.005 0.000 2.531 103 N HA 0.454 5.194 4.740 0.000 0.000 0.268 103 N C -1.461 174.020 175.510 -0.048 0.000 1.023 103 N CA -0.271 52.763 53.050 -0.026 0.000 0.896 103 N CB 1.476 39.942 38.487 -0.036 0.000 1.233 103 N HN 0.550 nan 8.380 nan 0.000 0.512 104 K N 1.136 121.501 120.400 -0.059 0.000 2.555 104 K HA 0.322 4.642 4.320 0.000 0.000 0.279 104 K C -1.025 175.513 176.600 -0.103 0.000 0.986 104 K CA -0.742 55.504 56.287 -0.068 0.000 0.880 104 K CB 1.648 34.156 32.500 0.012 0.000 1.474 104 K HN 0.471 nan 8.250 nan 0.000 0.433 105 H N 0.809 119.896 119.070 0.028 0.000 2.652 105 H HA 0.287 4.843 4.556 0.000 0.000 0.349 105 H C 0.242 175.581 175.328 0.017 0.000 1.099 105 H CA -0.197 55.867 56.048 0.027 0.000 1.417 105 H CB 0.521 30.300 29.762 0.028 0.000 1.457 105 H HN 0.399 nan 8.280 nan 0.000 0.568 106 I N 0.172 120.817 120.570 0.125 0.000 2.648 106 I HA 0.545 4.715 4.170 0.000 0.000 0.304 106 I C -0.802 175.349 176.117 0.056 0.000 1.009 106 I CA -0.915 60.427 61.300 0.070 0.000 1.114 106 I CB 1.755 39.788 38.000 0.055 0.000 1.293 106 I HN 0.404 nan 8.210 nan 0.000 0.449 107 I N 5.694 126.282 120.570 0.030 0.000 2.439 107 I HA 0.479 4.649 4.170 0.000 0.000 0.285 107 I C -0.480 175.642 176.117 0.008 0.000 1.021 107 I CA -0.903 60.404 61.300 0.012 0.000 1.091 107 I CB 1.914 39.910 38.000 -0.007 0.000 1.242 107 I HN 0.542 nan 8.210 nan 0.000 0.439 108 V N 2.577 122.500 119.914 0.015 0.000 2.864 108 V HA 0.927 5.047 4.120 0.000 0.000 0.314 108 V C -0.023 176.066 176.094 -0.007 0.000 1.073 108 V CA -0.781 61.516 62.300 -0.005 0.000 0.956 108 V CB 1.732 33.520 31.823 -0.059 0.000 1.023 108 V HN 0.732 nan 8.190 nan 0.000 0.435 109 A N 1.831 124.626 122.820 -0.041 0.000 2.301 109 A HA 0.763 5.083 4.320 0.000 0.000 0.312 109 A C -0.089 177.440 177.584 -0.090 0.000 1.182 109 A CA -0.317 51.700 52.037 -0.034 0.000 0.826 109 A CB 0.399 19.372 19.000 -0.045 0.000 1.134 109 A HN 1.131 nan 8.150 nan 0.000 0.501 110 c N 1.068 119.651 118.600 -0.029 0.000 2.529 110 c HA 0.888 5.458 4.570 0.000 0.000 0.329 110 c C 0.205 174.212 174.090 -0.139 0.000 1.194 110 c CA -0.433 55.827 56.329 -0.115 0.000 1.779 110 c CB 1.236 43.672 42.510 -0.123 0.000 2.322 110 c HN 0.993 nan 8.230 nan 0.000 0.500 111 E N -0.512 119.560 120.200 -0.214 0.000 2.407 111 E HA 0.502 4.852 4.350 0.000 0.000 0.279 111 E C -0.286 176.204 176.600 -0.183 0.000 1.012 111 E CA -0.420 55.804 56.400 -0.293 0.000 0.800 111 E CB 1.922 31.250 29.700 -0.621 0.000 1.276 111 E HN 0.914 nan 8.360 nan 0.000 0.452 112 G N 0.979 109.748 108.800 -0.052 0.000 2.667 112 G HA2 0.164 4.124 3.960 0.000 0.000 0.250 112 G HA3 0.164 4.124 3.960 0.000 0.000 0.250 112 G C -0.491 174.423 174.900 0.022 0.000 1.212 112 G CA -0.115 45.006 45.100 0.035 0.000 0.874 112 G HN 0.498 nan 8.290 nan 0.000 0.561 113 N N 0.366 119.083 118.700 0.029 0.000 2.572 113 N HA 0.239 4.979 4.740 0.000 0.000 0.287 113 N C -2.346 173.184 175.510 0.033 0.000 1.136 113 N CA -1.037 52.031 53.050 0.030 0.000 0.900 113 N CB 1.877 40.359 38.487 -0.009 0.000 1.484 113 N HN 0.487 nan 8.380 nan 0.000 0.526 114 P HA 0.123 nan 4.420 nan 0.000 0.272 114 P C -1.553 175.836 177.300 0.148 0.000 1.240 114 P CA 0.021 63.168 63.100 0.078 0.000 0.791 114 P CB 0.772 32.501 31.700 0.048 0.000 0.978 115 Y N 1.117 121.408 120.300 -0.015 0.000 2.373 115 Y HA 0.411 4.961 4.550 0.000 0.000 0.327 115 Y C -0.637 175.252 175.900 -0.017 0.000 1.036 115 Y CA -0.846 57.244 58.100 -0.017 0.000 1.265 115 Y CB 0.793 39.244 38.460 -0.015 0.000 1.108 115 Y HN 0.356 nan 8.280 nan 0.000 0.471 116 V N 3.047 122.848 119.914 -0.188 0.000 3.046 116 V HA 0.822 4.942 4.120 0.000 0.000 0.316 116 V C -2.558 173.377 176.094 -0.265 0.000 1.104 116 V CA -2.728 59.461 62.300 -0.186 0.000 1.006 116 V CB 1.151 32.920 31.823 -0.090 0.000 1.058 116 V HN 0.623 nan 8.190 nan 0.000 0.440 117 P HA 0.480 nan 4.420 nan 0.000 0.271 117 P C 0.040 177.239 177.300 -0.169 0.000 1.220 117 P CA -0.066 62.936 63.100 -0.163 0.000 0.768 117 P CB 1.468 33.119 31.700 -0.081 0.000 0.848 118 V N 1.487 121.260 119.914 -0.235 0.000 3.480 118 V HA 0.116 4.236 4.120 0.000 0.000 0.263 118 V C 0.006 175.804 176.094 -0.494 0.000 1.442 118 V CA 0.545 62.625 62.300 -0.367 0.000 1.053 118 V CB -0.064 31.489 31.823 -0.450 0.000 0.846 118 V HN 0.598 nan 8.190 nan 0.000 0.440 119 H N -1.334 117.726 119.070 -0.015 0.000 2.961 119 H HA 0.392 4.948 4.556 0.000 0.000 0.371 119 H C -1.526 173.828 175.328 0.043 0.000 1.190 119 H CA -0.930 55.134 56.048 0.026 0.000 1.138 119 H CB 2.002 31.769 29.762 0.007 0.000 1.816 119 H HN 0.111 nan 8.280 nan 0.000 0.551 120 F N 1.995 122.015 119.950 0.117 0.000 2.350 120 F HA 0.116 4.643 4.527 0.000 0.000 0.365 120 F C 1.077 176.904 175.800 0.045 0.000 1.122 120 F CA -0.316 57.715 58.000 0.052 0.000 1.139 120 F CB 0.503 39.522 39.000 0.031 0.000 1.220 120 F HN 0.588 nan 8.300 nan 0.000 0.499 121 D N 3.893 124.124 120.400 -0.281 0.000 2.120 121 D HA 0.285 4.926 4.640 0.000 0.000 0.202 121 D C 0.015 176.239 176.300 -0.128 0.000 0.972 121 D CA 1.395 55.307 54.000 -0.147 0.000 0.837 121 D CB 0.353 41.063 40.800 -0.149 0.000 0.989 121 D HN 0.610 nan 8.370 nan 0.000 0.469 122 A N -1.313 121.297 122.820 -0.350 0.000 2.490 122 A HA 0.533 4.854 4.320 0.000 0.000 0.292 122 A C -1.276 176.235 177.584 -0.123 0.000 1.047 122 A CA -0.274 51.715 52.037 -0.080 0.000 0.632 122 A CB 0.511 19.493 19.000 -0.030 0.000 1.323 122 A HN 0.226 nan 8.150 nan 0.000 0.448 123 S N -0.656 115.117 115.700 0.121 0.000 2.568 123 S HA 0.913 5.383 4.470 0.000 0.000 0.302 123 S C -0.462 174.173 174.600 0.058 0.000 1.082 123 S CA -0.072 58.207 58.200 0.133 0.000 1.009 123 S CB 1.401 64.743 63.200 0.236 0.000 1.069 123 S HN 2.423 nan 8.310 nan 0.000 0.500 124 V N 0.000 119.937 119.914 0.038 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.313 62.300 0.022 0.000 1.235 124 V CB 0.000 31.824 31.823 0.002 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556