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 1rsm_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 0.000 176.612 176.600 0.019 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 2.649 122.861 120.200 0.021 0.000 2.167 2 E HA 0.208 4.588 4.350 0.050 0.000 0.284 2 E C -0.670 175.949 176.600 0.033 0.000 1.016 2 E CA -0.312 56.104 56.400 0.027 0.000 0.817 2 E CB 1.001 30.716 29.700 0.025 0.000 1.080 2 E HN 0.381 nan 8.360 nan 0.000 0.397 3 T N 1.186 115.762 114.554 0.037 0.000 2.788 3 T HA 0.291 4.671 4.350 0.050 0.000 0.287 3 T C 1.275 176.010 174.700 0.059 0.000 1.007 3 T CA -0.120 62.005 62.100 0.042 0.000 1.005 3 T CB 1.515 70.406 68.868 0.039 0.000 1.012 3 T HN 0.478 nan 8.240 nan 0.000 0.530 4 A N 1.074 123.931 122.820 0.062 0.000 1.933 4 A HA 0.170 4.520 4.320 0.050 0.000 0.218 4 A C 2.652 180.309 177.584 0.122 0.000 1.175 4 A CA 1.783 53.873 52.037 0.089 0.000 0.628 4 A CB -1.552 17.494 19.000 0.077 0.000 0.814 4 A HN 1.228 nan 8.150 nan 0.000 0.444 5 A N -0.092 122.779 122.820 0.085 0.000 1.877 5 A HA 0.133 4.483 4.320 0.050 0.000 0.216 5 A C 2.510 180.185 177.584 0.150 0.000 1.186 5 A CA 2.185 54.278 52.037 0.093 0.000 0.620 5 A CB -1.018 18.002 19.000 0.034 0.000 0.822 5 A HN 1.063 nan 8.150 nan 0.000 0.443 6 A N -0.248 122.636 122.820 0.107 0.000 1.930 6 A HA -0.113 4.237 4.320 0.050 0.000 0.217 6 A C 2.063 179.706 177.584 0.098 0.000 1.175 6 A CA 2.284 54.378 52.037 0.094 0.000 0.627 6 A CB -0.384 18.652 19.000 0.059 0.000 0.815 6 A HN 0.476 nan 8.150 nan 0.000 0.443 7 K N -0.507 119.952 120.400 0.099 0.000 2.057 7 K HA -0.121 4.229 4.320 0.050 0.000 0.207 7 K C 1.609 178.256 176.600 0.078 0.000 1.049 7 K CA 1.722 58.050 56.287 0.067 0.000 0.931 7 K CB -0.722 31.817 32.500 0.065 0.000 0.714 7 K HN 0.372 nan 8.250 nan 0.000 0.440 8 F N 1.785 121.772 119.950 0.061 0.000 2.091 8 F HA -0.230 4.315 4.527 0.030 0.000 0.299 8 F C 1.721 177.583 175.800 0.103 0.000 1.103 8 F CA 2.176 60.258 58.000 0.138 0.000 1.228 8 F CB -0.109 38.972 39.000 0.135 0.000 0.984 8 F HN 0.195 nan 8.300 nan 0.000 0.477 9 E N -0.208 120.136 120.200 0.239 0.000 2.077 9 E HA -0.261 4.119 4.350 0.050 0.000 0.193 9 E C 2.297 178.904 176.600 0.011 0.000 0.989 9 E CA 1.250 57.731 56.400 0.136 0.000 0.800 9 E CB -0.332 29.463 29.700 0.158 0.000 0.746 9 E HN 0.416 nan 8.360 nan 0.000 0.452 10 R N 1.101 121.596 120.500 -0.009 0.000 2.081 10 R HA -0.186 4.184 4.340 0.050 0.000 0.235 10 R C 2.385 178.619 176.300 -0.111 0.000 1.131 10 R CA 1.738 57.817 56.100 -0.035 0.000 0.960 10 R CB -0.022 30.261 30.300 -0.029 0.000 0.856 10 R HN 0.145 nan 8.270 nan 0.000 0.436 11 Q N -1.301 118.318 119.800 -0.302 0.000 2.137 11 Q HA -0.129 4.241 4.340 0.050 0.000 0.198 11 Q C 0.986 176.387 176.000 -0.999 0.000 0.960 11 Q CA 1.142 56.557 55.803 -0.647 0.000 0.847 11 Q CB 0.331 28.591 28.738 -0.797 0.000 0.915 11 Q HN 0.567 nan 8.270 nan 0.000 0.448 12 H N -1.817 116.913 119.070 -0.567 0.000 3.017 12 H HA 0.225 4.812 4.556 0.051 0.000 0.255 12 H C 0.122 175.295 175.328 -0.258 0.000 0.990 12 H CA -0.060 55.586 56.048 -0.670 0.000 1.205 12 H CB 0.657 29.813 29.762 -1.009 0.000 1.460 12 H HN 0.180 nan 8.280 nan 0.000 0.478 13 M N 1.547 121.151 119.600 0.007 0.000 2.188 13 M HA 0.183 4.693 4.480 0.050 0.000 0.357 13 M C -0.463 175.925 176.300 0.147 0.000 1.204 13 M CA -0.105 55.253 55.300 0.097 0.000 1.095 13 M CB 1.221 33.890 32.600 0.114 0.000 1.604 13 M HN -0.017 nan 8.290 nan 0.000 0.464 14 D N 1.104 121.569 120.400 0.108 0.000 2.517 14 D HA 0.294 4.964 4.640 0.050 0.000 0.263 14 D C 0.064 176.459 176.300 0.160 0.000 1.233 14 D CA -0.004 54.067 54.000 0.119 0.000 0.849 14 D CB 0.724 41.608 40.800 0.140 0.000 1.261 14 D HN 0.430 nan 8.370 nan 0.000 0.516 15 S N -0.439 115.333 115.700 0.119 0.000 2.561 15 S HA -0.094 4.406 4.470 0.050 0.000 0.225 15 S C 1.925 176.583 174.600 0.096 0.000 0.977 15 S CA 0.696 58.961 58.200 0.109 0.000 0.926 15 S CB 0.099 63.347 63.200 0.080 0.000 0.769 15 S HN 0.538 nan 8.310 nan 0.000 0.533 16 S N 1.369 117.127 115.700 0.096 0.000 2.522 16 S HA 0.003 4.502 4.470 0.050 0.000 0.227 16 S C 0.856 175.487 174.600 0.052 0.000 0.986 16 S CA 0.503 58.742 58.200 0.064 0.000 0.929 16 S CB -0.396 62.834 63.200 0.051 0.000 0.769 16 S HN 0.536 nan 8.310 nan 0.000 0.529 17 T N -1.497 113.097 114.554 0.067 0.000 2.896 17 T HA 0.592 4.971 4.350 0.050 0.000 0.297 17 T C 0.713 175.371 174.700 -0.069 0.000 1.108 17 T CA -0.155 61.926 62.100 -0.032 0.000 1.004 17 T CB 1.588 70.382 68.868 -0.123 0.000 1.159 17 T HN 0.122 nan 8.240 nan 0.000 0.499 18 S N 0.105 115.724 115.700 -0.135 0.000 2.446 18 S HA 0.556 5.056 4.470 0.050 0.000 0.225 18 S C 0.851 175.283 174.600 -0.280 0.000 1.016 18 S CA 0.196 58.324 58.200 -0.119 0.000 0.943 18 S CB -0.351 62.800 63.200 -0.081 0.000 0.786 18 S HN 1.529 nan 8.310 nan 0.000 0.508 19 A N 0.188 122.684 122.820 -0.540 0.000 2.586 19 A HA 0.779 5.129 4.320 0.050 0.000 0.290 19 A C -0.730 176.358 177.584 -0.826 0.000 1.086 19 A CA -0.548 51.060 52.037 -0.715 0.000 0.665 19 A CB 0.162 18.970 19.000 -0.319 0.000 1.279 19 A HN 0.966 nan 8.150 nan 0.000 0.423 20 A N 0.578 122.936 122.820 -0.771 0.000 2.520 20 A HA 0.490 4.840 4.320 0.050 0.000 0.245 20 A C 1.310 178.675 177.584 -0.365 0.000 1.072 20 A CA 0.500 52.048 52.037 -0.815 0.000 0.761 20 A CB -0.325 18.325 19.000 -0.584 0.000 1.004 20 A HN 1.858 nan 8.150 nan 0.000 0.499 21 S N 1.786 117.353 115.700 -0.222 0.000 2.357 21 S HA 0.048 4.548 4.470 0.050 0.000 0.221 21 S C 1.004 175.589 174.600 -0.026 0.000 1.031 21 S CA 0.862 59.017 58.200 -0.075 0.000 0.982 21 S CB -0.556 62.644 63.200 -0.000 0.000 0.853 21 S HN 1.557 nan 8.310 nan 0.000 0.458 22 S N 0.548 116.266 115.700 0.030 0.000 2.720 22 S HA 0.549 5.049 4.470 0.050 0.000 0.287 22 S C 0.780 175.420 174.600 0.066 0.000 1.168 22 S CA -0.135 58.087 58.200 0.037 0.000 0.832 22 S CB 1.294 64.519 63.200 0.042 0.000 1.166 22 S HN 0.354 nan 8.310 nan 0.000 0.493 23 S N 0.575 116.305 115.700 0.051 0.000 2.474 23 S HA -0.077 4.423 4.470 0.050 0.000 0.235 23 S C 0.812 175.464 174.600 0.086 0.000 0.997 23 S CA 0.770 59.008 58.200 0.064 0.000 0.949 23 S CB -0.852 62.375 63.200 0.044 0.000 0.766 23 S HN 0.684 nan 8.310 nan 0.000 0.517 24 N N 0.189 118.935 118.700 0.077 0.000 2.336 24 N HA 0.074 4.844 4.740 0.050 0.000 0.189 24 N C 0.955 176.505 175.510 0.066 0.000 1.113 24 N CA 0.283 53.371 53.050 0.064 0.000 0.858 24 N CB -0.319 38.186 38.487 0.030 0.000 0.970 24 N HN 0.608 nan 8.380 nan 0.000 0.471 25 Y N 1.721 122.007 120.300 -0.022 0.000 2.040 25 Y HA -0.372 4.210 4.550 0.054 0.000 0.275 25 Y C 2.411 178.264 175.900 -0.078 0.000 1.171 25 Y CA 1.802 59.865 58.100 -0.062 0.000 1.123 25 Y CB -0.439 37.982 38.460 -0.065 0.000 0.963 25 Y HN 0.039 nan 8.280 nan 0.000 0.493 26 c N 0.906 119.568 118.600 0.104 0.000 2.413 26 c HA -0.205 4.395 4.570 0.050 0.000 0.276 26 c C 2.510 176.549 174.090 -0.086 0.000 1.248 26 c CA 1.299 57.627 56.329 -0.001 0.000 1.742 26 c CB -1.455 41.149 42.510 0.156 0.000 2.017 26 c HN 0.655 nan 8.230 nan 0.000 0.481 27 N N 0.824 119.547 118.700 0.037 0.000 2.069 27 N HA -0.155 4.615 4.740 0.050 0.000 0.191 27 N C 1.789 177.266 175.510 -0.056 0.000 1.031 27 N CA 1.471 54.560 53.050 0.065 0.000 0.852 27 N CB -0.577 37.956 38.487 0.076 0.000 1.018 27 N HN 0.667 nan 8.380 nan 0.000 0.423 28 Q N -0.330 119.387 119.800 -0.138 0.000 2.079 28 Q HA 0.015 4.385 4.340 0.050 0.000 0.200 28 Q C 1.984 177.818 176.000 -0.277 0.000 0.974 28 Q CA 1.024 56.712 55.803 -0.191 0.000 0.840 28 Q CB -0.050 28.564 28.738 -0.205 0.000 0.898 28 Q HN 0.320 nan 8.270 nan 0.000 0.430 29 M N -0.232 119.085 119.600 -0.470 0.000 2.156 29 M HA -0.067 4.443 4.480 0.050 0.000 0.264 29 M C 2.118 178.264 176.300 -0.256 0.000 1.067 29 M CA 1.238 56.198 55.300 -0.566 0.000 1.131 29 M CB -0.654 31.210 32.600 -1.227 0.000 1.368 29 M HN 0.304 nan 8.290 nan 0.000 0.416 30 M N -0.019 119.472 119.600 -0.182 0.000 2.149 30 M HA -0.186 4.324 4.480 0.050 0.000 0.261 30 M C 2.092 178.357 176.300 -0.058 0.000 1.064 30 M CA 1.487 56.721 55.300 -0.111 0.000 1.102 30 M CB -1.207 31.218 32.600 -0.290 0.000 1.369 30 M HN 0.283 nan 8.290 nan 0.000 0.408 31 K N 0.301 120.663 120.400 -0.063 0.000 2.021 31 K HA -0.088 4.261 4.320 0.050 0.000 0.205 31 K C 2.147 178.714 176.600 -0.055 0.000 1.047 31 K CA 1.738 58.001 56.287 -0.041 0.000 0.943 31 K CB -0.001 32.475 32.500 -0.040 0.000 0.725 31 K HN 0.375 nan 8.250 nan 0.000 0.439 32 S N 0.552 116.199 115.700 -0.088 0.000 2.423 32 S HA -0.039 4.461 4.470 0.050 0.000 0.231 32 S C 1.631 176.193 174.600 -0.063 0.000 1.014 32 S CA 0.523 58.674 58.200 -0.081 0.000 0.965 32 S CB -0.099 63.036 63.200 -0.108 0.000 0.785 32 S HN 0.203 nan 8.310 nan 0.000 0.495 33 R N 1.402 121.868 120.500 -0.058 0.000 2.310 33 R HA 0.239 4.609 4.340 0.050 0.000 0.202 33 R C -0.095 176.191 176.300 -0.023 0.000 0.933 33 R CA 0.085 56.169 56.100 -0.028 0.000 1.054 33 R CB -1.007 29.299 30.300 0.011 0.000 0.985 33 R HN 0.417 nan 8.270 nan 0.000 0.489 34 N N 0.644 119.332 118.700 -0.021 0.000 2.758 34 N HA -0.173 4.597 4.740 0.050 0.000 0.248 34 N C 0.329 175.837 175.510 -0.003 0.000 1.076 34 N CA 0.476 53.522 53.050 -0.007 0.000 0.696 34 N CB -1.498 36.987 38.487 -0.004 0.000 0.979 34 N HN 0.282 nan 8.380 nan 0.000 0.550 35 L N -0.761 120.455 121.223 -0.012 0.000 2.591 35 L HA 0.063 4.433 4.340 0.050 0.000 0.228 35 L C 1.721 178.607 176.870 0.027 0.000 1.133 35 L CA 1.366 56.190 54.840 -0.026 0.000 0.880 35 L CB 0.074 42.084 42.059 -0.083 0.000 1.033 35 L HN 0.343 nan 8.230 nan 0.000 0.450 36 T N -6.022 108.572 114.554 0.067 0.000 3.228 36 T HA 0.174 4.554 4.350 0.050 0.000 0.278 36 T C 1.241 176.062 174.700 0.201 0.000 1.014 36 T CA -0.431 61.758 62.100 0.149 0.000 0.904 36 T CB 0.364 69.333 68.868 0.169 0.000 1.110 36 T HN -0.151 nan 8.240 nan 0.000 0.541 37 K N 1.925 122.414 120.400 0.148 0.000 2.103 37 K HA 0.071 4.421 4.320 0.050 0.000 0.204 37 K C 1.786 178.539 176.600 0.254 0.000 1.052 37 K CA 1.364 57.754 56.287 0.171 0.000 0.945 37 K CB -0.069 32.482 32.500 0.085 0.000 0.722 37 K HN 0.471 nan 8.250 nan 0.000 0.443 38 D N -0.060 120.427 120.400 0.146 0.000 2.277 38 D HA 0.020 4.690 4.640 0.050 0.000 0.209 38 D C 0.460 176.636 176.300 -0.206 0.000 0.970 38 D CA 0.487 54.491 54.000 0.007 0.000 0.874 38 D CB 0.586 41.377 40.800 -0.014 0.000 0.982 38 D HN 0.225 nan 8.370 nan 0.000 0.504 39 R N -1.161 119.306 120.500 -0.055 0.000 2.780 39 R HA 0.308 4.678 4.340 0.050 0.000 0.280 39 R C -1.728 174.682 176.300 0.184 0.000 1.016 39 R CA -0.759 55.261 56.100 -0.133 0.000 0.854 39 R CB 0.416 30.635 30.300 -0.135 0.000 1.293 39 R HN -0.147 nan 8.270 nan 0.000 0.483 40 c N 1.970 120.685 118.600 0.191 0.000 2.281 40 c HA 0.356 4.956 4.570 0.050 0.000 0.336 40 c C 0.199 174.392 174.090 0.172 0.000 1.217 40 c CA -0.467 55.993 56.329 0.219 0.000 1.730 40 c CB -0.252 42.341 42.510 0.139 0.000 2.338 40 c HN 0.487 nan 8.230 nan 0.000 0.521 41 K N 4.215 124.734 120.400 0.198 0.000 2.448 41 K HA 0.073 4.423 4.320 0.050 0.000 0.278 41 K C -1.546 175.182 176.600 0.214 0.000 1.009 41 K CA -0.563 55.806 56.287 0.136 0.000 0.995 41 K CB 0.682 33.221 32.500 0.065 0.000 0.917 41 K HN 0.402 nan 8.250 nan 0.000 0.481 42 P HA -0.142 nan 4.420 nan 0.000 0.217 42 P C 0.144 177.546 177.300 0.170 0.000 1.150 42 P CA 0.785 63.958 63.100 0.121 0.000 0.832 42 P CB 0.166 31.907 31.700 0.068 0.000 0.787 43 V N -4.301 115.688 119.914 0.125 0.000 3.078 43 V HA 0.815 4.965 4.120 0.050 0.000 0.311 43 V C -1.373 174.708 176.094 -0.021 0.000 1.138 43 V CA -1.126 61.227 62.300 0.087 0.000 1.007 43 V CB 2.274 34.130 31.823 0.056 0.000 1.045 43 V HN -0.099 nan 8.190 nan 0.000 0.432 44 N N 0.218 118.855 118.700 -0.106 0.000 2.598 44 N HA 0.706 5.476 4.740 0.050 0.000 0.263 44 N C -1.313 173.982 175.510 -0.357 0.000 1.254 44 N CA -0.113 52.760 53.050 -0.296 0.000 0.863 44 N CB 2.757 40.970 38.487 -0.457 0.000 1.586 44 N HN 0.990 nan 8.380 nan 0.000 0.491 45 T N 1.782 116.010 114.554 -0.543 0.000 2.841 45 T HA 0.583 4.962 4.350 0.050 0.000 0.283 45 T C -1.086 173.214 174.700 -0.667 0.000 1.000 45 T CA -0.197 61.566 62.100 -0.562 0.000 0.977 45 T CB 0.338 68.651 68.868 -0.925 0.000 0.979 45 T HN 0.257 nan 8.240 nan 0.000 0.446 46 F N 1.367 121.169 119.950 -0.248 0.000 2.480 46 F HA 0.632 5.182 4.527 0.038 0.000 0.329 46 F C -0.071 175.479 175.800 -0.416 0.000 1.091 46 F CA -0.969 56.866 58.000 -0.275 0.000 0.972 46 F CB 1.648 40.559 39.000 -0.148 0.000 1.150 46 F HN 0.172 nan 8.300 nan 0.000 0.467 47 V N 2.973 122.774 119.914 -0.188 0.000 2.417 47 V HA 0.265 4.415 4.120 0.050 0.000 0.291 47 V C -0.304 175.647 176.094 -0.239 0.000 1.024 47 V CA -0.823 61.379 62.300 -0.164 0.000 0.861 47 V CB 1.207 33.053 31.823 0.039 0.000 0.985 47 V HN 0.657 nan 8.190 nan 0.000 0.436 48 H N 3.826 122.943 119.070 0.079 0.000 2.423 48 H HA 0.507 5.084 4.556 0.035 0.000 0.227 48 H C -0.311 175.044 175.328 0.045 0.000 1.596 48 H CA -0.237 55.839 56.048 0.047 0.000 1.207 48 H CB 0.443 30.201 29.762 -0.007 0.000 1.595 48 H HN 0.610 nan 8.280 nan 0.000 0.534 49 E N 0.729 121.000 120.200 0.119 0.000 2.433 49 E HA 0.203 4.583 4.350 0.050 0.000 0.273 49 E C -0.003 176.650 176.600 0.088 0.000 0.950 49 E CA -0.744 55.714 56.400 0.096 0.000 0.796 49 E CB 2.152 31.904 29.700 0.086 0.000 1.330 49 E HN 0.361 nan 8.360 nan 0.000 0.455 50 S N 0.214 115.957 115.700 0.072 0.000 2.584 50 S HA 0.025 4.525 4.470 0.050 0.000 0.270 50 S C 1.232 175.875 174.600 0.071 0.000 1.346 50 S CA -0.462 57.777 58.200 0.065 0.000 1.018 50 S CB 0.525 63.755 63.200 0.050 0.000 0.899 50 S HN 0.527 nan 8.310 nan 0.000 0.542 51 L N 2.799 124.065 121.223 0.071 0.000 2.042 51 L HA 0.009 4.379 4.340 0.050 0.000 0.210 51 L C 2.663 179.564 176.870 0.051 0.000 1.076 51 L CA 2.511 57.397 54.840 0.076 0.000 0.749 51 L CB -1.582 40.522 42.059 0.076 0.000 0.893 51 L HN 0.969 nan 8.230 nan 0.000 0.432 52 A N -0.994 121.849 122.820 0.038 0.000 1.940 52 A HA -0.229 4.121 4.320 0.050 0.000 0.219 52 A C 1.982 179.577 177.584 0.018 0.000 1.176 52 A CA 1.955 54.005 52.037 0.022 0.000 0.631 52 A CB -0.790 18.223 19.000 0.022 0.000 0.814 52 A HN 0.535 nan 8.150 nan 0.000 0.446 53 D N -0.501 119.917 120.400 0.030 0.000 2.149 53 D HA -0.060 4.610 4.640 0.050 0.000 0.201 53 D C 2.051 178.362 176.300 0.018 0.000 0.972 53 D CA 1.251 55.267 54.000 0.027 0.000 0.835 53 D CB -0.266 40.559 40.800 0.042 0.000 0.966 53 D HN 0.243 nan 8.370 nan 0.000 0.476 54 V N 0.819 120.755 119.914 0.037 0.000 2.323 54 V HA -0.217 3.933 4.120 0.050 0.000 0.244 54 V C 2.402 178.471 176.094 -0.041 0.000 1.041 54 V CA 1.422 63.745 62.300 0.038 0.000 1.025 54 V CB -0.553 31.352 31.823 0.136 0.000 0.656 54 V HN 0.174 nan 8.190 nan 0.000 0.451 55 Q N 0.124 119.895 119.800 -0.048 0.000 2.135 55 Q HA -0.180 4.190 4.340 0.050 0.000 0.204 55 Q C 2.338 178.267 176.000 -0.119 0.000 0.981 55 Q CA 1.709 57.450 55.803 -0.103 0.000 0.856 55 Q CB -0.424 28.277 28.738 -0.062 0.000 0.902 55 Q HN 0.676 nan 8.270 nan 0.000 0.425 56 A N 0.338 123.109 122.820 -0.082 0.000 2.121 56 A HA -0.093 4.256 4.320 0.050 0.000 0.218 56 A C 2.247 179.741 177.584 -0.150 0.000 1.154 56 A CA 0.796 52.779 52.037 -0.090 0.000 0.679 56 A CB -0.426 18.547 19.000 -0.044 0.000 0.795 56 A HN 0.205 nan 8.150 nan 0.000 0.458 57 V N -0.584 119.237 119.914 -0.154 0.000 2.380 57 V HA -0.360 3.790 4.120 0.050 0.000 0.251 57 V C 2.405 178.334 176.094 -0.275 0.000 1.063 57 V CA 2.035 64.224 62.300 -0.185 0.000 1.055 57 V CB -1.231 30.520 31.823 -0.120 0.000 0.657 57 V HN 0.722 nan 8.190 nan 0.000 0.455 58 c N 0.825 119.197 118.600 -0.379 0.000 2.421 58 c HA -0.050 4.550 4.570 0.050 0.000 0.296 58 c C 2.363 176.049 174.090 -0.674 0.000 1.470 58 c CA 1.131 57.045 56.329 -0.691 0.000 1.779 58 c CB -1.789 40.387 42.510 -0.556 0.000 1.715 58 c HN 0.746 nan 8.230 nan 0.000 0.564 59 S N -1.582 113.893 115.700 -0.374 0.000 2.754 59 S HA 0.241 4.741 4.470 0.050 0.000 0.247 59 S C 0.274 174.775 174.600 -0.166 0.000 1.031 59 S CA -0.479 57.591 58.200 -0.217 0.000 1.014 59 S CB 0.012 63.151 63.200 -0.103 0.000 0.918 59 S HN 0.711 nan 8.310 nan 0.000 0.519 60 Q N 1.423 121.069 119.800 -0.257 0.000 3.065 60 Q HA 0.398 4.768 4.340 0.050 0.000 0.207 60 Q C -0.353 175.557 176.000 -0.150 0.000 1.165 60 Q CA -0.849 54.627 55.803 -0.544 0.000 0.371 60 Q CB 0.257 28.360 28.738 -1.058 0.000 5.665 60 Q HN 0.277 nan 8.270 nan 0.000 0.313 61 K N 2.347 122.651 120.400 -0.159 0.000 2.310 61 K HA 0.066 4.415 4.320 0.050 0.000 0.290 61 K C -0.642 175.995 176.600 0.063 0.000 1.077 61 K CA 0.061 56.411 56.287 0.105 0.000 0.922 61 K CB 0.099 32.684 32.500 0.141 0.000 1.057 61 K HN 0.386 nan 8.250 nan 0.000 0.479 62 N N 3.898 122.625 118.700 0.045 0.000 2.475 62 N HA 0.078 4.848 4.740 0.050 0.000 0.267 62 N C -0.608 174.784 175.510 -0.197 0.000 1.169 62 N CA -0.421 52.493 53.050 -0.226 0.000 0.947 62 N CB 0.704 39.119 38.487 -0.121 0.000 1.061 62 N HN 0.354 nan 8.380 nan 0.000 0.466 63 V N 0.554 120.306 119.914 -0.271 0.000 3.141 63 V HA 0.811 4.961 4.120 0.050 0.000 0.312 63 V C -0.125 175.859 176.094 -0.183 0.000 1.157 63 V CA -1.204 60.992 62.300 -0.174 0.000 1.041 63 V CB 1.040 32.783 31.823 -0.133 0.000 1.071 63 V HN 0.668 nan 8.190 nan 0.000 0.441 64 A N 0.758 123.507 122.820 -0.118 0.000 2.440 64 A HA 0.560 4.909 4.320 0.050 0.000 0.251 64 A C 0.405 177.936 177.584 -0.088 0.000 1.089 64 A CA -0.092 51.888 52.037 -0.095 0.000 0.779 64 A CB -0.274 18.689 19.000 -0.062 0.000 1.022 64 A HN 1.172 nan 8.150 nan 0.000 0.492 65 c N 1.712 120.267 118.600 -0.075 0.000 2.520 65 c HA 0.237 4.837 4.570 0.050 0.000 0.376 65 c C 2.010 176.085 174.090 -0.025 0.000 1.268 65 c CA -0.589 55.713 56.329 -0.046 0.000 2.414 65 c CB 0.515 43.007 42.510 -0.030 0.000 2.521 65 c HN 1.045 nan 8.230 nan 0.000 0.618 66 K N 1.419 121.818 120.400 -0.002 0.000 2.113 66 K HA -0.197 4.152 4.320 0.050 0.000 0.208 66 K C 1.471 178.070 176.600 -0.002 0.000 1.047 66 K CA 2.175 58.466 56.287 0.006 0.000 0.928 66 K CB -0.339 32.180 32.500 0.031 0.000 0.716 66 K HN 0.818 nan 8.250 nan 0.000 0.446 67 N N -0.717 117.977 118.700 -0.009 0.000 2.521 67 N HA -0.028 4.742 4.740 0.050 0.000 0.188 67 N C 0.971 176.469 175.510 -0.021 0.000 1.146 67 N CA 0.422 53.461 53.050 -0.019 0.000 0.893 67 N CB 0.456 38.922 38.487 -0.035 0.000 0.975 67 N HN 0.181 nan 8.380 nan 0.000 0.451 68 G N -0.113 108.674 108.800 -0.023 0.000 2.176 68 G HA2 -0.290 3.700 3.960 0.050 0.000 0.253 68 G HA3 -0.290 3.700 3.960 0.050 0.000 0.253 68 G C -0.030 174.853 174.900 -0.029 0.000 0.979 68 G CA -0.063 45.022 45.100 -0.025 0.000 0.641 68 G HN 0.430 nan 8.290 nan 0.000 0.530 69 Q N 0.120 119.901 119.800 -0.032 0.000 2.471 69 Q HA 0.437 4.807 4.340 0.050 0.000 0.223 69 Q C 1.242 177.214 176.000 -0.048 0.000 1.045 69 Q CA 0.945 56.729 55.803 -0.031 0.000 0.956 69 Q CB 0.565 29.288 28.738 -0.025 0.000 1.249 69 Q HN 0.606 nan 8.270 nan 0.000 0.549 70 T N -2.318 112.209 114.554 -0.045 0.000 3.266 70 T HA 0.080 4.460 4.350 0.050 0.000 0.278 70 T C 0.329 174.969 174.700 -0.100 0.000 1.010 70 T CA -0.555 61.498 62.100 -0.078 0.000 0.909 70 T CB -0.288 68.546 68.868 -0.057 0.000 1.122 70 T HN 0.586 nan 8.240 nan 0.000 0.536 71 N N 0.486 119.148 118.700 -0.063 0.000 2.380 71 N HA 0.163 4.933 4.740 0.050 0.000 0.255 71 N C -0.501 174.930 175.510 -0.130 0.000 1.158 71 N CA -0.416 52.647 53.050 0.022 0.000 0.878 71 N CB -0.535 38.041 38.487 0.148 0.000 1.138 71 N HN 0.283 nan 8.380 nan 0.000 0.509 72 c N 0.659 119.030 118.600 -0.381 0.000 2.366 72 c HA 0.600 5.200 4.570 0.050 0.000 0.345 72 c C -0.741 172.898 174.090 -0.752 0.000 1.209 72 c CA -0.378 55.742 56.329 -0.348 0.000 2.050 72 c CB -0.304 42.093 42.510 -0.189 0.000 2.359 72 c HN 0.413 nan 8.230 nan 0.000 0.527 73 Y N 0.823 121.055 120.300 -0.113 0.000 2.470 73 Y HA 0.450 5.027 4.550 0.044 0.000 0.341 73 Y C -0.060 175.752 175.900 -0.147 0.000 1.021 73 Y CA -0.447 57.581 58.100 -0.120 0.000 1.025 73 Y CB 1.212 39.585 38.460 -0.144 0.000 1.266 73 Y HN 0.609 nan 8.280 nan 0.000 0.448 74 Q N 2.143 121.926 119.800 -0.029 0.000 2.256 74 Q HA 0.478 4.847 4.340 0.050 0.000 0.257 74 Q C -0.470 175.508 176.000 -0.037 0.000 0.936 74 Q CA -0.843 54.932 55.803 -0.046 0.000 0.903 74 Q CB 1.293 29.993 28.738 -0.063 0.000 1.263 74 Q HN 0.821 nan 8.270 nan 0.000 0.440 75 S N 3.112 118.818 115.700 0.010 0.000 2.552 75 S HA -0.012 4.488 4.470 0.050 0.000 0.289 75 S C 0.516 175.226 174.600 0.183 0.000 1.304 75 S CA -0.279 57.940 58.200 0.032 0.000 1.063 75 S CB 0.294 63.541 63.200 0.078 0.000 0.848 75 S HN 0.642 nan 8.310 nan 0.000 0.499 76 Y N 2.320 122.700 120.300 0.134 0.000 2.181 76 Y HA 0.017 4.591 4.550 0.040 0.000 0.288 76 Y C 1.772 177.808 175.900 0.228 0.000 1.146 76 Y CA 0.472 58.652 58.100 0.133 0.000 1.164 76 Y CB -0.822 37.686 38.460 0.081 0.000 0.982 76 Y HN 0.605 nan 8.280 nan 0.000 0.515 77 S N -0.808 115.088 115.700 0.327 0.000 2.745 77 S HA 0.396 4.896 4.470 0.050 0.000 0.292 77 S C 0.217 174.766 174.600 -0.085 0.000 1.133 77 S CA -0.596 57.696 58.200 0.154 0.000 0.998 77 S CB 1.334 64.584 63.200 0.084 0.000 1.087 77 S HN 0.284 nan 8.310 nan 0.000 0.551 78 T N -0.307 114.057 114.554 -0.316 0.000 2.882 78 T HA 0.641 5.021 4.350 0.050 0.000 0.287 78 T C -0.239 174.392 174.700 -0.115 0.000 1.014 78 T CA -0.524 61.343 62.100 -0.388 0.000 1.049 78 T CB 0.141 68.807 68.868 -0.337 0.000 1.001 78 T HN 0.447 nan 8.240 nan 0.000 0.525 79 M N 1.540 121.107 119.600 -0.056 0.000 2.644 79 M HA 0.399 4.909 4.480 0.050 0.000 0.304 79 M C 0.113 176.437 176.300 0.040 0.000 1.215 79 M CA -0.932 54.379 55.300 0.018 0.000 0.871 79 M CB 2.573 35.207 32.600 0.056 0.000 1.740 79 M HN 0.760 nan 8.290 nan 0.000 0.464 80 S N 2.772 118.514 115.700 0.069 0.000 2.474 80 S HA 0.593 5.093 4.470 0.050 0.000 0.276 80 S C -0.688 174.013 174.600 0.169 0.000 1.227 80 S CA -0.646 57.617 58.200 0.105 0.000 1.050 80 S CB -0.322 62.942 63.200 0.107 0.000 0.939 80 S HN 0.523 nan 8.310 nan 0.000 0.490 81 I N 1.879 122.540 120.570 0.153 0.000 3.002 81 I HA 0.730 4.930 4.170 0.050 0.000 0.310 81 I C -0.715 175.496 176.117 0.158 0.000 1.087 81 I CA -0.758 60.611 61.300 0.115 0.000 1.017 81 I CB 2.468 40.512 38.000 0.073 0.000 1.226 81 I HN 0.324 nan 8.210 nan 0.000 0.443 82 T N 1.818 116.452 114.554 0.133 0.000 2.812 82 T HA 0.316 4.695 4.350 0.050 0.000 0.282 82 T C -1.157 173.617 174.700 0.124 0.000 0.990 82 T CA -0.175 62.031 62.100 0.176 0.000 0.960 82 T CB 1.174 70.201 68.868 0.265 0.000 0.948 82 T HN 0.749 nan 8.240 nan 0.000 0.438 83 D N 1.564 122.021 120.400 0.096 0.000 2.249 83 D HA 0.425 5.095 4.640 0.050 0.000 0.246 83 D C -0.793 175.575 176.300 0.113 0.000 1.114 83 D CA -0.299 53.742 54.000 0.069 0.000 0.854 83 D CB 0.531 41.366 40.800 0.059 0.000 1.132 83 D HN 0.468 nan 8.370 nan 0.000 0.461 84 c N 4.970 123.627 118.600 0.096 0.000 2.340 84 c HA 0.626 5.226 4.570 0.050 0.000 0.323 84 c C -0.353 173.869 174.090 0.220 0.000 1.260 84 c CA -0.846 55.576 56.329 0.155 0.000 1.464 84 c CB 0.091 42.610 42.510 0.014 0.000 2.156 84 c HN 0.585 nan 8.230 nan 0.000 0.476 85 R N 1.992 122.669 120.500 0.294 0.000 2.686 85 R HA 0.501 4.871 4.340 0.050 0.000 0.283 85 R C -0.778 175.635 176.300 0.188 0.000 0.978 85 R CA -0.635 55.604 56.100 0.231 0.000 0.897 85 R CB 1.794 32.165 30.300 0.118 0.000 1.192 85 R HN 0.671 nan 8.270 nan 0.000 0.457 86 E N 1.873 122.096 120.200 0.038 0.000 2.413 86 E HA -0.002 4.378 4.350 0.050 0.000 0.263 86 E C 0.305 176.826 176.600 -0.132 0.000 1.015 86 E CA 0.409 56.649 56.400 -0.265 0.000 0.916 86 E CB 0.885 30.429 29.700 -0.260 0.000 0.947 86 E HN 0.577 nan 8.360 nan 0.000 0.440 87 T N -0.966 113.489 114.554 -0.165 0.000 2.852 87 T HA 0.288 4.668 4.350 0.050 0.000 0.281 87 T C 1.232 175.891 174.700 -0.068 0.000 0.993 87 T CA -0.359 61.696 62.100 -0.075 0.000 0.933 87 T CB 1.263 70.096 68.868 -0.059 0.000 1.187 87 T HN 0.454 nan 8.240 nan 0.000 0.559 88 G N -0.545 108.231 108.800 -0.040 0.000 2.744 88 G HA2 0.034 4.024 3.960 0.050 0.000 0.211 88 G HA3 0.034 4.024 3.960 0.050 0.000 0.211 88 G C 1.222 176.101 174.900 -0.035 0.000 1.143 88 G CA 0.490 45.571 45.100 -0.031 0.000 0.788 88 G HN 0.756 nan 8.290 nan 0.000 0.534 89 S N -0.349 115.324 115.700 -0.045 0.000 2.575 89 S HA 0.329 4.829 4.470 0.050 0.000 0.237 89 S C 0.658 175.224 174.600 -0.056 0.000 0.975 89 S CA -0.144 58.031 58.200 -0.042 0.000 0.960 89 S CB -0.134 63.045 63.200 -0.035 0.000 0.822 89 S HN 0.137 nan 8.310 nan 0.000 0.472 90 S N 2.140 117.794 115.700 -0.078 0.000 2.457 90 S HA 0.530 5.030 4.470 0.050 0.000 0.289 90 S C -0.742 173.828 174.600 -0.050 0.000 1.163 90 S CA -0.601 57.540 58.200 -0.098 0.000 1.078 90 S CB 0.556 63.639 63.200 -0.194 0.000 0.987 90 S HN 0.530 nan 8.310 nan 0.000 0.482 91 K N 4.766 125.151 120.400 -0.025 0.000 2.565 91 K HA 0.185 4.535 4.320 0.050 0.000 0.249 91 K C -1.459 175.172 176.600 0.052 0.000 0.958 91 K CA -0.722 55.578 56.287 0.022 0.000 0.806 91 K CB 1.088 33.599 32.500 0.017 0.000 1.194 91 K HN 0.725 nan 8.250 nan 0.000 0.434 92 Y N 5.846 126.133 120.300 -0.022 0.000 2.702 92 Y HA 0.050 4.629 4.550 0.049 0.000 0.336 92 Y C -1.370 174.526 175.900 -0.006 0.000 1.235 92 Y CA -0.621 57.474 58.100 -0.008 0.000 1.492 92 Y CB 0.881 39.341 38.460 -0.001 0.000 1.308 92 Y HN 0.544 nan 8.280 nan 0.000 0.589 93 P HA -0.033 nan 4.420 nan 0.000 0.249 93 P C -0.887 176.184 177.300 -0.382 0.000 1.241 93 P CA 0.656 63.157 63.100 -0.998 0.000 0.781 93 P CB 0.175 31.364 31.700 -0.852 0.000 1.088 94 N N 0.602 119.194 118.700 -0.181 0.000 3.322 94 N HA 0.105 4.875 4.740 0.050 0.000 0.290 94 N C -0.078 175.391 175.510 -0.068 0.000 1.297 94 N CA -0.207 52.781 53.050 -0.103 0.000 1.167 94 N CB 0.036 38.477 38.487 -0.077 0.000 1.434 94 N HN 0.129 nan 8.380 nan 0.000 0.526 95 c N 1.159 119.730 118.600 -0.048 0.000 2.676 95 c HA 0.516 5.116 4.570 0.050 0.000 0.416 95 c C 1.113 175.136 174.090 -0.112 0.000 1.299 95 c CA -0.507 55.786 56.329 -0.060 0.000 2.048 95 c CB -0.327 42.242 42.510 0.098 0.000 2.713 95 c HN 0.591 nan 8.230 nan 0.000 0.624 96 A N 2.109 124.732 122.820 -0.329 0.000 2.486 96 A HA 0.808 5.158 4.320 0.050 0.000 0.300 96 A C -1.558 175.713 177.584 -0.521 0.000 1.048 96 A CA -0.388 51.505 52.037 -0.239 0.000 0.696 96 A CB 0.810 19.736 19.000 -0.124 0.000 1.278 96 A HN 0.782 nan 8.150 nan 0.000 0.405 97 Y N 0.583 120.898 120.300 0.025 0.000 2.499 97 Y HA 0.536 5.117 4.550 0.053 0.000 0.347 97 Y C 0.278 176.205 175.900 0.044 0.000 0.987 97 Y CA -0.632 57.491 58.100 0.039 0.000 1.044 97 Y CB 2.239 40.733 38.460 0.055 0.000 1.245 97 Y HN 0.689 nan 8.280 nan 0.000 0.461 98 K N 1.685 122.200 120.400 0.191 0.000 2.227 98 K HA 0.398 4.748 4.320 0.050 0.000 0.280 98 K C -0.978 175.723 176.600 0.168 0.000 1.041 98 K CA -0.248 56.120 56.287 0.135 0.000 0.905 98 K CB 0.679 33.234 32.500 0.091 0.000 1.068 98 K HN 0.717 nan 8.250 nan 0.000 0.470 99 T N 3.169 117.811 114.554 0.146 0.000 2.767 99 T HA 0.244 4.624 4.350 0.050 0.000 0.288 99 T C -0.724 174.034 174.700 0.096 0.000 0.963 99 T CA -0.301 61.889 62.100 0.149 0.000 1.019 99 T CB 1.325 70.291 68.868 0.162 0.000 0.923 99 T HN 0.532 nan 8.240 nan 0.000 0.468 100 T N 4.054 118.660 114.554 0.087 0.000 2.881 100 T HA 0.340 4.720 4.350 0.050 0.000 0.290 100 T C -0.365 174.360 174.700 0.042 0.000 1.000 100 T CA -0.821 61.313 62.100 0.056 0.000 0.978 100 T CB 1.570 70.472 68.868 0.056 0.000 0.997 100 T HN 0.485 nan 8.240 nan 0.000 0.443 101 Q N 1.365 121.174 119.800 0.015 0.000 2.261 101 Q HA 0.710 5.080 4.340 0.050 0.000 0.252 101 Q C -0.422 175.589 176.000 0.019 0.000 0.915 101 Q CA -0.629 55.174 55.803 -0.000 0.000 0.915 101 Q CB 1.487 30.203 28.738 -0.038 0.000 1.204 101 Q HN 0.802 nan 8.270 nan 0.000 0.421 102 A N 3.032 125.872 122.820 0.034 0.000 2.593 102 A HA 0.683 5.033 4.320 0.050 0.000 0.290 102 A C -1.407 176.199 177.584 0.037 0.000 1.126 102 A CA -0.912 51.146 52.037 0.036 0.000 0.695 102 A CB 1.571 20.600 19.000 0.048 0.000 1.290 102 A HN 0.819 nan 8.150 nan 0.000 0.414 103 N N 0.512 119.227 118.700 0.024 0.000 2.519 103 N HA 0.551 5.321 4.740 0.050 0.000 0.286 103 N C -1.227 174.276 175.510 -0.010 0.000 1.079 103 N CA -0.605 52.449 53.050 0.007 0.000 0.878 103 N CB 1.682 40.161 38.487 -0.012 0.000 1.375 103 N HN 0.456 nan 8.380 nan 0.000 0.514 104 K N 0.496 120.888 120.400 -0.013 0.000 2.522 104 K HA 0.391 4.741 4.320 0.050 0.000 0.275 104 K C -0.962 175.603 176.600 -0.058 0.000 1.006 104 K CA -0.753 55.526 56.287 -0.014 0.000 0.890 104 K CB 1.096 33.639 32.500 0.073 0.000 1.475 104 K HN 0.460 nan 8.250 nan 0.000 0.441 105 H N 1.029 120.126 119.070 0.045 0.000 2.629 105 H HA 0.318 4.915 4.556 0.070 0.000 0.357 105 H C 0.268 175.597 175.328 0.002 0.000 1.121 105 H CA -0.083 55.981 56.048 0.027 0.000 1.406 105 H CB 0.934 30.707 29.762 0.018 0.000 1.456 105 H HN 0.477 nan 8.280 nan 0.000 0.579 106 I N -0.188 120.429 120.570 0.078 0.000 2.648 106 I HA 0.514 4.714 4.170 0.050 0.000 0.304 106 I C -0.659 175.338 176.117 -0.201 0.000 1.009 106 I CA -0.944 60.295 61.300 -0.103 0.000 1.114 106 I CB 1.688 39.663 38.000 -0.043 0.000 1.293 106 I HN 0.302 nan 8.210 nan 0.000 0.449 107 I N 6.007 126.332 120.570 -0.408 0.000 2.418 107 I HA 0.501 4.700 4.170 0.050 0.000 0.287 107 I C -0.330 175.527 176.117 -0.432 0.000 1.008 107 I CA -0.846 60.267 61.300 -0.312 0.000 1.104 107 I CB 1.875 39.740 38.000 -0.226 0.000 1.264 107 I HN 0.569 nan 8.210 nan 0.000 0.438 108 V N 2.657 122.419 119.914 -0.253 0.000 3.046 108 V HA 0.954 5.104 4.120 0.050 0.000 0.316 108 V C -0.102 175.942 176.094 -0.083 0.000 1.104 108 V CA -0.817 61.357 62.300 -0.210 0.000 1.006 108 V CB 1.751 33.443 31.823 -0.217 0.000 1.058 108 V HN 0.716 nan 8.190 nan 0.000 0.440 109 A N 0.949 123.755 122.820 -0.024 0.000 2.312 109 A HA 0.793 5.143 4.320 0.050 0.000 0.326 109 A C -0.210 177.317 177.584 -0.094 0.000 1.172 109 A CA -0.356 51.688 52.037 0.011 0.000 0.821 109 A CB 0.748 19.803 19.000 0.092 0.000 1.166 109 A HN 1.113 nan 8.150 nan 0.000 0.493 110 c N 0.885 119.394 118.600 -0.151 0.000 2.529 110 c HA 0.883 5.483 4.570 0.050 0.000 0.329 110 c C 0.122 173.932 174.090 -0.466 0.000 1.194 110 c CA -0.361 55.655 56.329 -0.521 0.000 1.779 110 c CB 1.145 43.027 42.510 -1.047 0.000 2.322 110 c HN 0.972 nan 8.230 nan 0.000 0.500 111 E N -0.153 119.804 120.200 -0.405 0.000 2.401 111 E HA 0.544 4.923 4.350 0.050 0.000 0.280 111 E C -0.286 176.352 176.600 0.063 0.000 1.039 111 E CA -0.023 56.357 56.400 -0.033 0.000 0.814 111 E CB 2.215 31.920 29.700 0.009 0.000 1.275 111 E HN 1.293 nan 8.360 nan 0.000 0.448 112 G N 1.745 110.660 108.800 0.192 0.000 2.660 112 G HA2 -0.218 3.772 3.960 0.050 0.000 0.247 112 G HA3 -0.218 3.772 3.960 0.050 0.000 0.247 112 G C -0.894 174.106 174.900 0.167 0.000 1.328 112 G CA -0.209 44.974 45.100 0.138 0.000 0.884 112 G HN 0.598 nan 8.290 nan 0.000 0.531 113 N N 0.696 119.447 118.700 0.086 0.000 2.581 113 N HA 0.507 5.277 4.740 0.050 0.000 0.279 113 N C -2.473 173.060 175.510 0.038 0.000 1.124 113 N CA -1.054 52.030 53.050 0.057 0.000 0.833 113 N CB 1.104 39.605 38.487 0.023 0.000 1.338 113 N HN 0.533 nan 8.380 nan 0.000 0.533 114 P HA 0.005 nan 4.420 nan 0.000 0.267 114 P C -1.180 176.179 177.300 0.097 0.000 1.200 114 P CA 0.044 63.174 63.100 0.050 0.000 0.772 114 P CB 0.322 32.037 31.700 0.025 0.000 0.855 115 Y N 3.164 123.424 120.300 -0.067 0.000 2.585 115 Y HA 0.358 4.939 4.550 0.052 0.000 0.354 115 Y C 0.152 175.980 175.900 -0.120 0.000 1.024 115 Y CA -0.529 57.518 58.100 -0.089 0.000 1.321 115 Y CB -0.256 38.138 38.460 -0.111 0.000 1.151 115 Y HN 0.174 nan 8.280 nan 0.000 0.525 116 V N 3.972 123.757 119.914 -0.216 0.000 3.126 116 V HA 0.769 4.919 4.120 0.050 0.000 0.314 116 V C -2.852 173.000 176.094 -0.404 0.000 1.138 116 V CA -3.355 58.777 62.300 -0.280 0.000 1.034 116 V CB 1.859 33.589 31.823 -0.155 0.000 1.075 116 V HN 0.467 nan 8.190 nan 0.000 0.442 117 P HA 0.283 nan 4.420 nan 0.000 0.271 117 P C 0.408 177.342 177.300 -0.609 0.000 1.220 117 P CA 0.274 62.937 63.100 -0.728 0.000 0.768 117 P CB 1.093 32.061 31.700 -1.220 0.000 0.848 118 V N -0.405 119.335 119.914 -0.291 0.000 3.485 118 V HA 0.383 4.533 4.120 0.050 0.000 0.280 118 V C 0.019 176.307 176.094 0.323 0.000 1.495 118 V CA 0.396 62.719 62.300 0.038 0.000 1.018 118 V CB -0.724 31.114 31.823 0.026 0.000 0.818 118 V HN 0.579 nan 8.190 nan 0.000 0.436 119 H N -0.263 118.921 119.070 0.190 0.000 3.086 119 H HA 0.553 5.142 4.556 0.054 0.000 0.353 119 H C -1.966 173.539 175.328 0.295 0.000 1.134 119 H CA -0.923 55.297 56.048 0.288 0.000 1.248 119 H CB 1.865 31.697 29.762 0.116 0.000 1.878 119 H HN 0.152 nan 8.280 nan 0.000 0.527 120 F N 4.580 124.250 119.950 -0.467 0.000 2.390 120 F HA 0.220 4.762 4.527 0.026 0.000 0.361 120 F C 0.583 176.005 175.800 -0.630 0.000 1.124 120 F CA -0.192 57.519 58.000 -0.482 0.000 1.149 120 F CB 0.799 39.270 39.000 -0.882 0.000 1.160 120 F HN 0.771 nan 8.300 nan 0.000 0.501 121 D N 3.637 123.719 120.400 -0.529 0.000 2.162 121 D HA 0.314 4.983 4.640 0.050 0.000 0.205 121 D C -0.114 176.098 176.300 -0.147 0.000 0.964 121 D CA 1.296 55.168 54.000 -0.212 0.000 0.847 121 D CB 0.412 41.172 40.800 -0.066 0.000 0.988 121 D HN 0.591 nan 8.370 nan 0.000 0.480 122 A N -1.233 121.386 122.820 -0.336 0.000 2.544 122 A HA 0.550 4.900 4.320 0.050 0.000 0.291 122 A C -1.328 176.137 177.584 -0.198 0.000 1.055 122 A CA -0.281 51.689 52.037 -0.112 0.000 0.651 122 A CB 0.720 19.677 19.000 -0.071 0.000 1.296 122 A HN 0.139 nan 8.150 nan 0.000 0.431 123 S N -0.172 115.566 115.700 0.063 0.000 2.513 123 S HA 0.860 5.360 4.470 0.050 0.000 0.299 123 S C -0.612 174.034 174.600 0.078 0.000 1.087 123 S CA -0.477 57.785 58.200 0.103 0.000 1.012 123 S CB 1.388 64.738 63.200 0.249 0.000 1.044 123 S HN 1.534 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.969 119.914 0.091 0.000 2.409 124 V HA 0.000 4.150 4.120 0.050 0.000 0.244 124 V CA 0.000 62.358 62.300 0.096 0.000 1.235 124 V CB 0.000 31.856 31.823 0.055 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556