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 1ymr_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KAPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.509 32.500 0.014 0.000 1.064 2 E N 2.459 122.670 120.200 0.019 0.000 2.415 2 E HA -0.034 nan 4.350 nan 0.000 0.263 2 E C -0.100 176.519 176.600 0.031 0.000 0.995 2 E CA 0.065 56.479 56.400 0.024 0.000 0.915 2 E CB 0.710 30.424 29.700 0.023 0.000 0.951 2 E HN -0.021 8.349 8.360 0.017 0.000 0.449 3 T N 1.728 116.303 114.554 0.035 0.000 2.860 3 T HA 0.024 nan 4.350 nan 0.000 0.299 3 T C 1.131 175.864 174.700 0.055 0.000 1.045 3 T CA -1.092 61.032 62.100 0.039 0.000 1.071 3 T CB 2.031 70.920 68.868 0.035 0.000 0.985 3 T HN 0.075 8.335 8.240 0.033 0.000 0.537 4 A N 1.571 124.425 122.820 0.056 0.000 1.978 4 A HA -0.187 nan 4.320 nan 0.000 0.220 4 A C 2.135 179.789 177.584 0.115 0.000 1.170 4 A CA 2.874 54.959 52.037 0.081 0.000 0.636 4 A CB -0.697 18.338 19.000 0.059 0.000 0.810 4 A HN 0.567 8.742 8.150 0.043 0.000 0.448 5 A N -1.652 121.216 122.820 0.080 0.000 1.898 5 A HA -0.184 nan 4.320 nan 0.000 0.216 5 A C 2.034 179.714 177.584 0.159 0.000 1.181 5 A CA 2.730 54.822 52.037 0.093 0.000 0.620 5 A CB -0.826 18.196 19.000 0.038 0.000 0.819 5 A HN 0.272 8.429 8.150 0.054 0.025 0.442 6 A N -1.721 121.164 122.820 0.109 0.000 1.898 6 A HA -0.289 nan 4.320 nan 0.000 0.216 6 A C 1.782 179.424 177.584 0.098 0.000 1.181 6 A CA 3.013 55.107 52.037 0.094 0.000 0.620 6 A CB -0.782 18.253 19.000 0.057 0.000 0.819 6 A HN -0.385 7.727 8.150 0.083 0.088 0.442 7 K N -0.547 119.915 120.400 0.103 0.000 2.057 7 K HA -0.326 nan 4.320 nan 0.000 0.207 7 K C 1.883 178.540 176.600 0.095 0.000 1.049 7 K CA 3.082 59.416 56.287 0.078 0.000 0.931 7 K CB -0.052 32.498 32.500 0.084 0.000 0.714 7 K HN -0.139 8.173 8.250 0.102 0.000 0.440 8 F N 0.006 119.997 119.950 0.069 0.000 2.126 8 F HA -0.436 nan 4.527 nan 0.000 0.299 8 F C 1.568 177.428 175.800 0.101 0.000 1.096 8 F CA 3.701 61.787 58.000 0.143 0.000 1.255 8 F CB 0.169 39.250 39.000 0.135 0.000 0.997 8 F HN -0.142 8.358 8.300 0.334 0.000 0.479 9 E N -1.141 119.152 120.200 0.156 0.000 2.051 9 E HA -0.470 nan 4.350 nan 0.000 0.192 9 E C 2.505 179.066 176.600 -0.064 0.000 0.991 9 E CA 3.228 59.659 56.400 0.050 0.000 0.799 9 E CB -0.318 29.457 29.700 0.125 0.000 0.748 9 E HN -0.475 7.958 8.360 0.278 0.094 0.449 10 R N -0.376 120.095 120.500 -0.049 0.000 2.096 10 R HA -0.340 nan 4.340 nan 0.000 0.235 10 R C 2.698 178.911 176.300 -0.145 0.000 1.127 10 R CA 3.246 59.306 56.100 -0.066 0.000 0.968 10 R CB -0.064 30.209 30.300 -0.045 0.000 0.861 10 R HN 0.111 8.378 8.270 -0.005 0.000 0.440 11 Q N -4.485 115.117 119.800 -0.330 0.000 2.354 11 Q HA -0.132 nan 4.340 nan 0.000 0.203 11 Q C 1.295 176.600 176.000 -1.159 0.000 0.933 11 Q CA 2.437 57.832 55.803 -0.681 0.000 0.901 11 Q CB 0.730 28.963 28.738 -0.842 0.000 1.007 11 Q HN 0.155 8.165 8.270 -0.293 0.084 0.495 12 H N -6.725 112.008 119.070 -0.562 0.000 3.622 12 H HA 0.281 nan 4.556 nan 0.000 0.259 12 H C -1.260 173.840 175.328 -0.380 0.000 1.145 12 H CA -0.308 55.302 56.048 -0.730 0.000 1.178 12 H CB 2.986 32.096 29.762 -1.087 0.000 1.542 12 H HN -0.073 7.855 8.280 -0.586 0.000 0.586 13 M N 0.081 119.608 119.600 -0.121 0.000 2.264 13 M HA 0.413 nan 4.480 nan 0.000 0.352 13 M C -1.627 174.696 176.300 0.038 0.000 1.173 13 M CA -0.924 54.371 55.300 -0.008 0.000 1.075 13 M CB 0.417 33.035 32.600 0.030 0.000 1.621 13 M HN -0.241 7.846 8.290 -0.162 0.105 0.457 14 D N 3.437 123.823 120.400 -0.023 0.000 2.849 14 D HA 0.325 nan 4.640 nan 0.000 0.314 14 D C -0.039 176.263 176.300 0.002 0.000 1.210 14 D CA -1.274 52.690 54.000 -0.061 0.000 0.756 14 D CB -0.180 40.515 40.800 -0.175 0.000 1.222 14 D HN 0.550 8.889 8.370 -0.052 0.000 0.521 15 S N 0.524 116.245 115.700 0.034 0.000 2.419 15 S HA -0.152 nan 4.470 nan 0.000 0.233 15 S C 0.926 175.572 174.600 0.076 0.000 1.016 15 S CA 2.675 60.914 58.200 0.065 0.000 0.974 15 S CB -0.017 63.218 63.200 0.057 0.000 0.786 15 S HN 0.176 8.501 8.310 0.026 0.000 0.492 16 S N -0.791 114.946 115.700 0.061 0.000 2.555 16 S HA -0.014 nan 4.470 nan 0.000 0.230 16 S C -0.375 174.266 174.600 0.069 0.000 0.978 16 S CA 1.229 59.460 58.200 0.052 0.000 0.934 16 S CB 0.381 63.597 63.200 0.027 0.000 0.766 16 S HN 0.351 8.661 8.310 0.044 0.027 0.533 17 T N -2.506 112.125 114.554 0.129 0.000 2.893 17 T HA 0.436 nan 4.350 nan 0.000 0.291 17 T C -0.022 174.750 174.700 0.120 0.000 1.028 17 T CA -1.830 60.340 62.100 0.117 0.000 0.995 17 T CB 3.017 71.975 68.868 0.149 0.000 1.051 17 T HN -0.700 7.581 8.240 0.170 0.061 0.470 18 S N 1.106 116.786 115.700 -0.035 0.000 2.496 18 S HA -0.101 nan 4.470 nan 0.000 0.224 18 S C -0.494 173.889 174.600 -0.362 0.000 0.996 18 S CA 0.880 59.024 58.200 -0.093 0.000 0.927 18 S CB 0.308 63.463 63.200 -0.075 0.000 0.774 18 S HN 0.387 8.668 8.310 -0.049 0.000 0.524 19 A N -0.542 121.873 122.820 -0.675 0.000 2.490 19 A HA 0.113 nan 4.320 nan 0.000 0.292 19 A C -2.070 175.041 177.584 -0.788 0.000 1.047 19 A CA -0.350 51.064 52.037 -1.039 0.000 0.632 19 A CB 0.929 19.648 19.000 -0.468 0.000 1.323 19 A HN -0.868 6.968 8.150 -0.441 0.049 0.448 20 A N -1.304 121.083 122.820 -0.723 0.000 2.425 20 A HA 0.053 nan 4.320 nan 0.000 0.242 20 A C 0.495 177.957 177.584 -0.205 0.000 1.077 20 A CA 0.652 52.362 52.037 -0.545 0.000 0.781 20 A CB 0.483 19.149 19.000 -0.556 0.000 1.020 20 A HN 0.425 8.145 8.150 -0.717 0.000 0.494 21 S N -1.432 114.246 115.700 -0.036 0.000 2.650 21 S HA 0.021 nan 4.470 nan 0.000 0.240 21 S C -0.811 173.795 174.600 0.010 0.000 1.007 21 S CA 0.224 58.412 58.200 -0.019 0.000 0.984 21 S CB 0.362 63.562 63.200 0.000 0.000 0.910 21 S HN 0.172 8.530 8.310 0.081 0.000 0.509 22 S N 0.824 116.545 115.700 0.035 0.000 2.645 22 S HA 0.115 nan 4.470 nan 0.000 0.268 22 S C -0.046 174.595 174.600 0.068 0.000 1.110 22 S CA -0.506 57.719 58.200 0.041 0.000 0.823 22 S CB 0.778 64.004 63.200 0.044 0.000 1.091 22 S HN -0.364 7.978 8.310 0.053 0.000 0.466 23 S N -0.853 114.880 115.700 0.055 0.000 2.507 23 S HA -0.219 nan 4.470 nan 0.000 0.235 23 S C 0.671 175.327 174.600 0.093 0.000 0.988 23 S CA 1.936 60.176 58.200 0.068 0.000 0.944 23 S CB -0.356 62.872 63.200 0.047 0.000 0.762 23 S HN 0.348 8.681 8.310 0.039 0.000 0.526 24 N N 0.053 118.804 118.700 0.086 0.000 2.270 24 N HA 0.133 nan 4.740 nan 0.000 0.198 24 N C 0.129 175.685 175.510 0.075 0.000 1.117 24 N CA -0.048 53.047 53.050 0.075 0.000 0.845 24 N CB 0.474 38.985 38.487 0.039 0.000 0.980 24 N HN -0.563 7.801 8.380 0.073 0.060 0.486 25 Y N 3.194 123.487 120.300 -0.012 0.000 2.114 25 Y HA -0.512 nan 4.550 nan 0.000 0.282 25 Y C 1.231 177.090 175.900 -0.070 0.000 1.165 25 Y CA 5.171 63.243 58.100 -0.046 0.000 1.148 25 Y CB -0.018 38.423 38.460 -0.032 0.000 0.972 25 Y HN -0.483 7.871 8.280 0.234 0.066 0.504 26 c N -2.370 116.300 118.600 0.117 0.000 2.446 26 c HA -0.420 nan 4.570 nan 0.000 0.277 26 c C 2.140 176.175 174.090 -0.093 0.000 1.275 26 c CA 4.349 60.683 56.329 0.009 0.000 1.727 26 c CB -1.800 40.818 42.510 0.180 0.000 2.010 26 c HN -0.231 8.160 8.230 0.269 0.000 0.486 27 N N -0.520 118.211 118.700 0.051 0.000 2.104 27 N HA -0.350 nan 4.740 nan 0.000 0.190 27 N C 2.296 177.773 175.510 -0.055 0.000 1.024 27 N CA 3.404 56.504 53.050 0.084 0.000 0.853 27 N CB -0.653 37.890 38.487 0.092 0.000 1.008 27 N HN 0.120 8.561 8.380 0.101 0.000 0.424 28 Q N 0.284 119.999 119.800 -0.141 0.000 2.016 28 Q HA -0.289 nan 4.340 nan 0.000 0.200 28 Q C 2.558 178.376 176.000 -0.304 0.000 0.978 28 Q CA 3.128 58.809 55.803 -0.202 0.000 0.833 28 Q CB 0.197 28.802 28.738 -0.221 0.000 0.895 28 Q HN -0.219 7.970 8.270 -0.135 0.000 0.427 29 M N -0.709 118.582 119.600 -0.515 0.000 2.099 29 M HA -0.258 nan 4.480 nan 0.000 0.262 29 M C 2.459 178.573 176.300 -0.310 0.000 1.067 29 M CA 2.326 57.254 55.300 -0.620 0.000 1.124 29 M CB -0.510 31.325 32.600 -1.275 0.000 1.353 29 M HN 0.354 8.272 8.290 -0.619 0.000 0.410 30 M N -1.824 117.628 119.600 -0.246 0.000 2.149 30 M HA -0.367 nan 4.480 nan 0.000 0.261 30 M C 2.022 178.256 176.300 -0.110 0.000 1.064 30 M CA 2.538 57.721 55.300 -0.196 0.000 1.102 30 M CB -1.606 30.670 32.600 -0.539 0.000 1.369 30 M HN -0.003 8.098 8.290 -0.314 0.000 0.408 31 K N -0.210 120.131 120.400 -0.098 0.000 2.031 31 K HA -0.255 nan 4.320 nan 0.000 0.205 31 K C 2.975 179.532 176.600 -0.072 0.000 1.049 31 K CA 3.298 59.552 56.287 -0.055 0.000 0.939 31 K CB 0.039 32.516 32.500 -0.039 0.000 0.717 31 K HN -0.581 7.597 8.250 -0.122 -0.001 0.438 32 S N -0.513 115.121 115.700 -0.110 0.000 2.447 32 S HA -0.141 nan 4.470 nan 0.000 0.233 32 S C 1.791 176.337 174.600 -0.090 0.000 1.006 32 S CA 2.606 60.743 58.200 -0.104 0.000 0.957 32 S CB 0.011 63.129 63.200 -0.137 0.000 0.773 32 S HN -0.098 8.124 8.310 -0.147 0.000 0.507 33 R N -1.028 119.419 120.500 -0.088 0.000 2.334 33 R HA 0.253 nan 4.340 nan 0.000 0.220 33 R C -0.944 175.328 176.300 -0.048 0.000 0.917 33 R CA -1.924 54.143 56.100 -0.056 0.000 1.073 33 R CB -0.763 29.538 30.300 0.000 0.000 1.056 33 R HN -0.262 7.922 8.270 -0.102 0.026 0.506 34 N N -2.668 116.005 118.700 -0.045 0.000 2.754 34 N HA -0.324 nan 4.740 nan 0.000 0.248 34 N C 0.235 175.727 175.510 -0.031 0.000 1.093 34 N CA 1.548 54.578 53.050 -0.033 0.000 0.699 34 N CB -1.883 36.588 38.487 -0.028 0.000 1.016 34 N HN -0.308 7.834 8.380 -0.052 0.207 0.552 35 L N -4.337 116.864 121.223 -0.038 0.000 2.685 35 L HA 0.153 nan 4.340 nan 0.000 0.233 35 L C -0.350 176.527 176.870 0.012 0.000 1.173 35 L CA 0.638 55.455 54.840 -0.038 0.000 0.961 35 L CB -0.852 41.154 42.059 -0.089 0.000 1.217 35 L HN -0.019 8.185 8.230 -0.044 0.000 0.478 36 T N -7.806 106.764 114.554 0.027 0.000 3.144 36 T HA 0.130 nan 4.350 nan 0.000 0.290 36 T C 0.910 175.635 174.700 0.041 0.000 0.966 36 T CA -1.478 60.662 62.100 0.066 0.000 0.907 36 T CB -0.304 68.627 68.868 0.106 0.000 1.152 36 T HN -0.191 7.977 8.240 0.009 0.077 0.532 37 K N 1.762 122.175 120.400 0.021 0.000 1.980 37 K HA -0.291 nan 4.320 nan 0.000 0.223 37 K C 0.442 177.051 176.600 0.015 0.000 1.052 37 K CA 2.742 59.038 56.287 0.013 0.000 0.974 37 K CB -0.206 32.298 32.500 0.006 0.000 0.734 37 K HN 0.045 8.303 8.250 0.015 0.000 0.447 38 D N -4.535 115.874 120.400 0.015 0.000 2.355 38 D HA 0.026 nan 4.640 nan 0.000 0.206 38 D C -0.070 176.240 176.300 0.018 0.000 1.010 38 D CA 0.338 54.346 54.000 0.014 0.000 0.875 38 D CB 1.072 41.879 40.800 0.012 0.000 0.966 38 D HN 0.063 8.442 8.370 0.015 0.000 0.512 39 R N -0.403 120.113 120.500 0.026 0.000 2.594 39 R HA 0.108 nan 4.340 nan 0.000 0.265 39 R C -2.339 173.992 176.300 0.052 0.000 1.070 39 R CA -0.590 55.528 56.100 0.030 0.000 0.909 39 R CB 2.689 33.005 30.300 0.027 0.000 1.243 39 R HN -0.484 7.803 8.270 0.029 0.000 0.455 40 c N 4.292 122.925 118.600 0.054 0.000 2.610 40 c HA -0.019 nan 4.570 nan 0.000 0.382 40 c C -0.119 174.050 174.090 0.131 0.000 1.287 40 c CA -0.759 55.632 56.329 0.104 0.000 1.640 40 c CB -1.362 41.155 42.510 0.011 0.000 2.335 40 c HN 0.212 8.460 8.230 0.030 0.000 0.577 41 K N 8.332 128.836 120.400 0.174 0.000 2.472 41 K HA -0.058 nan 4.320 nan 0.000 0.280 41 K C -1.294 175.432 176.600 0.211 0.000 1.028 41 K CA -0.560 55.808 56.287 0.135 0.000 1.045 41 K CB 0.532 33.075 32.500 0.072 0.000 0.902 41 K HN -0.508 7.853 8.250 0.185 0.000 0.478 42 P HA -0.105 nan 4.420 nan 0.000 0.215 42 P C -1.864 175.536 177.300 0.165 0.000 1.153 42 P CA 1.589 64.760 63.100 0.118 0.000 0.853 42 P CB 0.411 32.152 31.700 0.068 0.000 0.788 43 V N -5.962 114.033 119.914 0.135 0.000 3.012 43 V HA 0.382 nan 4.120 nan 0.000 0.307 43 V C -3.011 173.103 176.094 0.032 0.000 1.166 43 V CA -1.959 60.406 62.300 0.107 0.000 0.974 43 V CB 3.453 35.325 31.823 0.083 0.000 1.040 43 V HN -0.914 7.341 8.190 0.109 0.000 0.428 44 N N 4.422 123.094 118.700 -0.046 0.000 2.555 44 N HA 0.248 nan 4.740 nan 0.000 0.265 44 N C -2.850 172.464 175.510 -0.326 0.000 1.135 44 N CA 0.738 53.663 53.050 -0.209 0.000 0.925 44 N CB 3.986 42.257 38.487 -0.359 0.000 1.662 44 N HN 0.249 8.626 8.380 -0.006 0.000 0.489 45 T N 5.128 119.376 114.554 -0.511 0.000 2.829 45 T HA 0.652 nan 4.350 nan 0.000 0.280 45 T C -1.516 172.702 174.700 -0.804 0.000 0.999 45 T CA -0.370 61.367 62.100 -0.605 0.000 0.983 45 T CB 1.509 69.895 68.868 -0.804 0.000 0.968 45 T HN -0.111 7.848 8.240 -0.469 0.000 0.446 46 F N 4.105 123.872 119.950 -0.305 0.000 2.469 46 F HA 0.708 nan 4.527 nan 0.000 0.332 46 F C -1.176 174.403 175.800 -0.369 0.000 1.103 46 F CA -1.266 56.547 58.000 -0.313 0.000 0.979 46 F CB 2.778 41.667 39.000 -0.186 0.000 1.137 46 F HN 0.375 8.656 8.300 -0.030 0.000 0.463 47 V N 2.579 122.402 119.914 -0.152 0.000 2.370 47 V HA 0.325 nan 4.120 nan 0.000 0.279 47 V C -0.397 175.601 176.094 -0.160 0.000 1.029 47 V CA -1.043 61.202 62.300 -0.092 0.000 0.870 47 V CB 0.353 32.209 31.823 0.055 0.000 0.984 47 V HN 1.113 9.130 8.190 -0.113 0.105 0.451 48 H N 7.728 126.831 119.070 0.055 0.000 2.553 48 H HA 0.327 nan 4.556 nan 0.000 0.222 48 H C -1.209 174.142 175.328 0.038 0.000 1.779 48 H CA -1.119 54.949 56.048 0.034 0.000 1.241 48 H CB -1.411 28.345 29.762 -0.010 0.000 1.647 48 H HN 0.490 8.821 8.280 0.084 0.000 0.523 49 E N -0.924 119.348 120.200 0.120 0.000 2.416 49 E HA 0.228 nan 4.350 nan 0.000 0.273 49 E C -1.063 175.590 176.600 0.088 0.000 0.935 49 E CA -2.025 54.435 56.400 0.101 0.000 0.784 49 E CB 3.684 33.442 29.700 0.098 0.000 1.301 49 E HN -0.780 7.558 8.360 0.088 0.075 0.454 50 S N -0.216 115.530 115.700 0.076 0.000 2.584 50 S HA -0.039 nan 4.470 nan 0.000 0.270 50 S C 1.447 176.095 174.600 0.079 0.000 1.346 50 S CA 0.341 58.582 58.200 0.069 0.000 1.018 50 S CB 1.430 64.663 63.200 0.055 0.000 0.899 50 S HN 0.582 8.935 8.310 0.071 0.000 0.542 51 L N 2.491 123.761 121.223 0.077 0.000 2.083 51 L HA -0.221 nan 4.340 nan 0.000 0.209 51 L C 1.242 178.155 176.870 0.070 0.000 1.083 51 L CA 2.830 57.724 54.840 0.090 0.000 0.752 51 L CB -1.164 40.944 42.059 0.082 0.000 0.899 51 L HN 0.456 8.726 8.230 0.068 0.000 0.433 52 A N -2.077 120.775 122.820 0.054 0.000 1.883 52 A HA -0.326 nan 4.320 nan 0.000 0.217 52 A C 2.329 179.939 177.584 0.044 0.000 1.186 52 A CA 3.250 55.312 52.037 0.042 0.000 0.624 52 A CB -1.304 17.718 19.000 0.037 0.000 0.822 52 A HN 0.199 8.367 8.150 0.053 0.014 0.444 53 D N -1.393 119.040 120.400 0.055 0.000 2.117 53 D HA -0.206 nan 4.640 nan 0.000 0.198 53 D C 2.560 178.898 176.300 0.062 0.000 0.982 53 D CA 3.115 57.150 54.000 0.059 0.000 0.828 53 D CB -0.134 40.706 40.800 0.066 0.000 0.967 53 D HN -0.407 7.997 8.370 0.057 0.000 0.464 54 V N -0.196 119.766 119.914 0.081 0.000 2.427 54 V HA -0.326 nan 4.120 nan 0.000 0.248 54 V C 2.757 178.867 176.094 0.027 0.000 1.051 54 V CA 3.657 66.013 62.300 0.094 0.000 1.048 54 V CB -0.461 31.473 31.823 0.184 0.000 0.666 54 V HN -0.294 7.949 8.190 0.089 0.000 0.456 55 Q N -0.466 119.342 119.800 0.013 0.000 2.124 55 Q HA -0.344 nan 4.340 nan 0.000 0.202 55 Q C 2.350 178.319 176.000 -0.052 0.000 0.977 55 Q CA 3.117 58.895 55.803 -0.042 0.000 0.850 55 Q CB -0.256 28.472 28.738 -0.018 0.000 0.901 55 Q HN 0.344 8.639 8.270 0.041 0.000 0.429 56 A N -0.888 121.924 122.820 -0.014 0.000 2.070 56 A HA -0.165 nan 4.320 nan 0.000 0.220 56 A C 1.896 179.465 177.584 -0.026 0.000 1.159 56 A CA 2.726 54.759 52.037 -0.007 0.000 0.656 56 A CB -0.677 18.340 19.000 0.027 0.000 0.800 56 A HN -0.276 7.867 8.150 0.009 0.012 0.453 57 V N -1.226 118.666 119.914 -0.036 0.000 2.688 57 V HA -0.360 nan 4.120 nan 0.000 0.256 57 V C 2.050 178.053 176.094 -0.152 0.000 1.084 57 V CA 3.212 65.482 62.300 -0.051 0.000 1.103 57 V CB -1.090 30.713 31.823 -0.032 0.000 0.688 57 V HN -0.458 7.554 8.190 -0.024 0.164 0.480 58 c N -0.155 118.279 118.600 -0.275 0.000 2.449 58 c HA -0.149 nan 4.570 nan 0.000 0.283 58 c C 1.016 174.701 174.090 -0.674 0.000 1.453 58 c CA 2.365 58.315 56.329 -0.630 0.000 1.779 58 c CB -1.804 40.453 42.510 -0.421 0.000 1.779 58 c HN 0.033 8.103 8.230 -0.198 0.041 0.546 59 S N -2.544 113.002 115.700 -0.258 0.000 2.650 59 S HA 0.139 nan 4.470 nan 0.000 0.240 59 S C -0.272 174.357 174.600 0.048 0.000 1.007 59 S CA 0.050 58.191 58.200 -0.100 0.000 0.984 59 S CB 0.732 63.911 63.200 -0.036 0.000 0.910 59 S HN -0.483 7.670 8.310 -0.167 0.057 0.509 60 Q N 0.787 120.622 119.800 0.058 0.000 2.582 60 Q HA 0.105 nan 4.340 nan 0.000 0.173 60 Q C -0.299 175.813 176.000 0.186 0.000 1.068 60 Q CA -0.466 55.423 55.803 0.144 0.000 0.917 60 Q CB 1.303 30.011 28.738 -0.051 0.000 2.945 60 Q HN -0.496 7.540 8.270 -0.054 0.202 0.448 61 K N 1.072 121.399 120.400 -0.121 0.000 2.361 61 K HA -0.237 nan 4.320 nan 0.000 0.283 61 K C -0.960 175.634 176.600 -0.010 0.000 1.078 61 K CA 0.404 56.663 56.287 -0.048 0.000 1.041 61 K CB 0.018 32.335 32.500 -0.306 0.000 0.932 61 K HN 0.025 7.873 8.250 -0.670 0.000 0.462 62 N N 5.501 124.201 118.700 0.001 0.000 2.452 62 N HA 0.083 nan 4.740 nan 0.000 0.266 62 N C -0.968 174.374 175.510 -0.279 0.000 1.175 62 N CA 0.564 53.399 53.050 -0.357 0.000 0.945 62 N CB 0.672 39.020 38.487 -0.232 0.000 1.063 62 N HN 0.049 8.490 8.380 0.101 0.000 0.472 63 V N 1.165 120.869 119.914 -0.350 0.000 3.141 63 V HA 0.524 nan 4.120 nan 0.000 0.312 63 V C -2.329 173.635 176.094 -0.216 0.000 1.157 63 V CA -2.763 59.406 62.300 -0.218 0.000 1.041 63 V CB 4.251 35.971 31.823 -0.170 0.000 1.071 63 V HN 0.622 8.382 8.190 -0.513 0.122 0.441 64 A N -1.007 121.728 122.820 -0.142 0.000 2.331 64 A HA 0.528 nan 4.320 nan 0.000 0.283 64 A C 0.055 177.581 177.584 -0.097 0.000 1.142 64 A CA -0.932 51.037 52.037 -0.113 0.000 0.812 64 A CB 0.592 19.545 19.000 -0.078 0.000 1.074 64 A HN 0.184 8.263 8.150 -0.118 0.000 0.497 65 c N 2.399 120.950 118.600 -0.082 0.000 2.705 65 c HA 0.064 nan 4.570 nan 0.000 0.365 65 c C 2.072 176.143 174.090 -0.032 0.000 1.353 65 c CA -0.244 56.057 56.329 -0.047 0.000 2.339 65 c CB 0.651 43.147 42.510 -0.024 0.000 2.576 65 c HN 0.477 8.653 8.230 -0.090 0.000 0.716 66 K N 2.776 123.172 120.400 -0.007 0.000 2.283 66 K HA -0.367 nan 4.320 nan 0.000 0.202 66 K C 0.321 176.916 176.600 -0.007 0.000 1.048 66 K CA 2.759 59.044 56.287 -0.004 0.000 0.948 66 K CB -0.471 32.037 32.500 0.014 0.000 0.742 66 K HN 0.584 9.327 8.250 0.017 -0.483 0.458 67 N N -2.781 115.911 118.700 -0.014 0.000 2.398 67 N HA -0.060 nan 4.740 nan 0.000 0.188 67 N C 0.550 176.042 175.510 -0.031 0.000 1.122 67 N CA -0.568 52.467 53.050 -0.024 0.000 0.866 67 N CB -0.739 37.723 38.487 -0.041 0.000 0.970 67 N HN -0.390 7.956 8.380 -0.012 0.026 0.462 68 G N -1.182 107.597 108.800 -0.034 0.000 2.232 68 G HA2 -0.420 nan 3.960 nan 0.000 0.226 68 G HA3 -0.420 nan 3.960 nan 0.000 0.226 68 G C -0.218 174.655 174.900 -0.045 0.000 0.996 68 G CA -0.277 44.801 45.100 -0.037 0.000 0.626 68 G HN -0.257 7.821 8.290 -0.034 0.192 0.509 69 Q N 0.425 120.195 119.800 -0.050 0.000 2.333 69 Q HA -0.122 nan 4.340 nan 0.000 0.299 69 Q C 0.393 176.355 176.000 -0.063 0.000 1.067 69 Q CA 0.593 56.365 55.803 -0.052 0.000 0.943 69 Q CB 0.538 29.239 28.738 -0.061 0.000 1.233 69 Q HN 0.030 8.598 8.270 -0.052 -0.330 0.401 70 T N -1.768 112.752 114.554 -0.056 0.000 3.113 70 T HA -0.034 nan 4.350 nan 0.000 0.256 70 T C -0.438 174.191 174.700 -0.118 0.000 1.131 70 T CA 1.464 63.517 62.100 -0.078 0.000 1.074 70 T CB -0.506 68.333 68.868 -0.048 0.000 0.944 70 T HN 0.359 8.576 8.240 -0.039 0.000 0.516 71 N N -1.106 117.548 118.700 -0.078 0.000 2.455 71 N HA 0.047 nan 4.740 nan 0.000 0.258 71 N C -1.627 173.802 175.510 -0.136 0.000 1.158 71 N CA -1.149 51.872 53.050 -0.048 0.000 0.893 71 N CB -1.035 37.523 38.487 0.119 0.000 1.173 71 N HN -0.215 8.086 8.380 -0.048 0.049 0.503 72 c N -0.759 117.651 118.600 -0.317 0.000 2.365 72 c HA 0.745 nan 4.570 nan 0.000 0.349 72 c C -1.598 172.143 174.090 -0.581 0.000 1.191 72 c CA 0.270 56.446 56.329 -0.254 0.000 2.114 72 c CB 2.095 44.511 42.510 -0.157 0.000 2.367 72 c HN -0.458 7.513 8.230 -0.308 0.074 0.530 73 Y N -0.395 119.836 120.300 -0.114 0.000 2.457 73 Y HA 0.354 nan 4.550 nan 0.000 0.343 73 Y C -2.322 173.473 175.900 -0.175 0.000 0.994 73 Y CA -1.252 56.772 58.100 -0.126 0.000 1.031 73 Y CB 3.758 42.158 38.460 -0.100 0.000 1.246 73 Y HN 0.942 9.230 8.280 0.014 0.000 0.449 74 Q N 2.638 122.376 119.800 -0.104 0.000 2.282 74 Q HA 0.621 nan 4.340 nan 0.000 0.260 74 Q C -1.112 174.746 176.000 -0.237 0.000 0.964 74 Q CA -2.543 53.161 55.803 -0.166 0.000 0.880 74 Q CB 3.739 32.353 28.738 -0.206 0.000 1.286 74 Q HN 0.762 8.852 8.270 -0.135 0.100 0.445 75 S N 4.128 119.762 115.700 -0.111 0.000 2.564 75 S HA 0.037 nan 4.470 nan 0.000 0.278 75 S C 1.092 175.670 174.600 -0.036 0.000 1.333 75 S CA -0.171 57.994 58.200 -0.058 0.000 1.048 75 S CB 0.644 63.892 63.200 0.080 0.000 0.900 75 S HN 0.372 8.656 8.310 -0.043 0.000 0.505 76 Y N 5.266 125.651 120.300 0.142 0.000 2.220 76 Y HA -0.235 nan 4.550 nan 0.000 0.291 76 Y C 0.485 176.547 175.900 0.270 0.000 1.129 76 Y CA 2.818 60.996 58.100 0.130 0.000 1.161 76 Y CB 0.147 38.653 38.460 0.077 0.000 0.997 76 Y HN 0.523 9.167 8.280 -0.021 -0.376 0.522 77 S N -2.814 113.091 115.700 0.342 0.000 2.646 77 S HA 0.203 nan 4.470 nan 0.000 0.276 77 S C -0.971 173.637 174.600 0.013 0.000 1.222 77 S CA -0.642 57.679 58.200 0.201 0.000 1.014 77 S CB 2.130 65.403 63.200 0.122 0.000 0.991 77 S HN -0.193 8.286 8.310 0.281 0.000 0.533 78 T N -2.650 111.769 114.554 -0.225 0.000 2.788 78 T HA 0.229 nan 4.350 nan 0.000 0.287 78 T C -0.692 173.945 174.700 -0.105 0.000 1.007 78 T CA -0.748 61.125 62.100 -0.377 0.000 1.005 78 T CB 0.769 69.450 68.868 -0.311 0.000 1.012 78 T HN 0.117 8.279 8.240 -0.129 0.000 0.530 79 M N -0.508 119.056 119.600 -0.060 0.000 2.531 79 M HA 0.212 nan 4.480 nan 0.000 0.286 79 M C -1.575 174.746 176.300 0.036 0.000 1.232 79 M CA -0.703 54.609 55.300 0.020 0.000 0.877 79 M CB 5.461 38.103 32.600 0.069 0.000 1.726 79 M HN 0.509 8.627 8.290 -0.092 0.117 0.463 80 S N 1.670 117.406 115.700 0.060 0.000 2.488 80 S HA 0.454 nan 4.470 nan 0.000 0.278 80 S C -1.059 173.643 174.600 0.170 0.000 1.259 80 S CA 0.175 58.421 58.200 0.076 0.000 1.061 80 S CB 0.053 63.287 63.200 0.057 0.000 0.910 80 S HN 0.560 9.331 8.310 0.063 -0.424 0.491 81 I N 1.467 122.129 120.570 0.153 0.000 3.074 81 I HA 0.995 nan 4.170 nan 0.000 0.310 81 I C -2.110 174.085 176.117 0.131 0.000 1.153 81 I CA -1.913 59.480 61.300 0.155 0.000 0.993 81 I CB 4.589 42.637 38.000 0.080 0.000 1.237 81 I HN 0.629 8.892 8.210 0.088 0.000 0.443 82 T N 3.340 117.954 114.554 0.099 0.000 2.881 82 T HA 0.439 nan 4.350 nan 0.000 0.291 82 T C -1.730 173.023 174.700 0.088 0.000 0.990 82 T CA -0.307 61.833 62.100 0.065 0.000 0.976 82 T CB 1.471 70.320 68.868 -0.031 0.000 0.970 82 T HN 0.648 8.929 8.240 0.068 0.000 0.438 83 D N 6.184 126.623 120.400 0.065 0.000 2.225 83 D HA 0.635 nan 4.640 nan 0.000 0.248 83 D C -1.179 175.188 176.300 0.112 0.000 1.096 83 D CA -0.780 53.254 54.000 0.057 0.000 0.863 83 D CB 2.003 42.836 40.800 0.055 0.000 1.156 83 D HN 0.517 8.813 8.370 0.054 0.107 0.450 84 c N 3.287 121.950 118.600 0.106 0.000 2.319 84 c HA 0.663 nan 4.570 nan 0.000 0.323 84 c C -1.712 172.514 174.090 0.226 0.000 1.277 84 c CA -1.487 54.943 56.329 0.167 0.000 1.517 84 c CB 1.667 44.210 42.510 0.054 0.000 2.206 84 c HN 0.663 8.917 8.230 0.040 0.000 0.486 85 R N 3.845 124.526 120.500 0.300 0.000 2.409 85 R HA 0.380 nan 4.340 nan 0.000 0.313 85 R C -1.706 174.701 176.300 0.179 0.000 0.953 85 R CA -1.763 54.471 56.100 0.225 0.000 0.849 85 R CB 2.571 32.942 30.300 0.119 0.000 1.171 85 R HN 0.555 9.003 8.270 0.296 0.000 0.458 86 E N 8.019 128.246 120.200 0.045 0.000 2.384 86 E HA 0.078 nan 4.350 nan 0.000 0.266 86 E C -0.111 176.375 176.600 -0.190 0.000 1.012 86 E CA 0.908 57.077 56.400 -0.386 0.000 0.901 86 E CB 1.380 30.868 29.700 -0.353 0.000 0.967 86 E HN 0.237 8.580 8.360 0.154 0.109 0.435 87 T N 3.710 118.131 114.554 -0.223 0.000 3.018 87 T HA 0.175 nan 4.350 nan 0.000 0.338 87 T C 0.900 175.544 174.700 -0.094 0.000 1.208 87 T CA -0.320 61.712 62.100 -0.113 0.000 0.963 87 T CB 1.000 69.810 68.868 -0.097 0.000 1.697 87 T HN 0.358 8.391 8.240 -0.346 0.000 0.560 88 G N 0.505 109.267 108.800 -0.063 0.000 2.535 88 G HA2 -0.080 nan 3.960 nan 0.000 0.210 88 G HA3 -0.080 nan 3.960 nan 0.000 0.210 88 G C -0.090 174.777 174.900 -0.055 0.000 1.593 88 G CA 0.009 45.080 45.100 -0.048 0.000 0.948 88 G HN -0.050 8.208 8.290 -0.053 0.000 0.476 89 S N 1.552 117.226 115.700 -0.043 0.000 2.174 89 S HA -0.289 nan 4.470 nan 0.000 0.538 89 S C -0.489 174.082 174.600 -0.047 0.000 0.914 89 S CA 1.628 59.805 58.200 -0.039 0.000 3.388 89 S CB -0.259 62.919 63.200 -0.037 0.000 2.356 89 S HN -0.139 8.150 8.310 -0.035 0.000 0.577 90 S N 1.365 117.032 115.700 -0.055 0.000 3.913 90 S HA -0.303 nan 4.470 nan 0.000 0.461 90 S C -1.184 173.387 174.600 -0.049 0.000 1.095 90 S CA 1.418 59.582 58.200 -0.060 0.000 0.859 90 S CB -0.196 62.942 63.200 -0.104 0.000 1.011 90 S HN 0.090 8.368 8.310 -0.053 0.000 0.416 91 K N 1.705 122.085 120.400 -0.033 0.000 2.541 91 K HA 0.155 nan 4.320 nan 0.000 0.250 91 K C -0.945 175.647 176.600 -0.012 0.000 0.950 91 K CA -1.769 54.505 56.287 -0.021 0.000 0.805 91 K CB 2.081 34.572 32.500 -0.015 0.000 1.166 91 K HN -0.158 8.075 8.250 -0.029 0.000 0.430 92 A N 5.551 128.368 122.820 -0.005 0.000 2.587 92 A HA -0.105 nan 4.320 nan 0.000 0.233 92 A C -0.926 176.661 177.584 0.006 0.000 1.049 92 A CA 0.353 52.395 52.037 0.007 0.000 0.754 92 A CB -0.991 18.018 19.000 0.015 0.000 0.977 92 A HN 0.299 8.445 8.150 -0.007 0.000 0.509 93 P HA 0.084 nan 4.420 nan 0.000 0.253 93 P C -1.311 176.000 177.300 0.018 0.000 1.459 93 P CA -0.096 63.014 63.100 0.017 0.000 0.908 93 P CB 0.071 31.779 31.700 0.014 0.000 1.470 94 N N 2.074 120.778 118.700 0.007 0.000 3.131 94 N HA 0.170 nan 4.740 nan 0.000 0.312 94 N C -1.103 174.400 175.510 -0.011 0.000 1.433 94 N CA -0.608 52.443 53.050 0.002 0.000 1.141 94 N CB -0.678 37.807 38.487 -0.004 0.000 1.431 94 N HN -0.055 8.141 8.380 0.002 0.185 0.523 95 c N 0.239 118.840 118.600 0.002 0.000 2.656 95 c HA 0.204 nan 4.570 nan 0.000 0.391 95 c C -0.645 173.398 174.090 -0.078 0.000 1.300 95 c CA 0.306 56.603 56.329 -0.054 0.000 2.302 95 c CB 0.114 42.657 42.510 0.055 0.000 2.655 95 c HN -0.392 7.783 8.230 0.033 0.074 0.656 96 A N 1.040 123.703 122.820 -0.262 0.000 2.459 96 A HA 0.615 nan 4.320 nan 0.000 0.296 96 A C -2.790 174.553 177.584 -0.401 0.000 1.039 96 A CA -0.131 51.803 52.037 -0.173 0.000 0.698 96 A CB 2.834 21.773 19.000 -0.103 0.000 1.261 96 A HN 0.307 8.457 8.150 -0.444 -0.267 0.405 97 Y N 1.058 121.372 120.300 0.024 0.000 2.462 97 Y HA 0.469 nan 4.550 nan 0.000 0.346 97 Y C -1.448 174.479 175.900 0.045 0.000 0.976 97 Y CA -1.116 57.007 58.100 0.038 0.000 1.044 97 Y CB 4.377 42.869 38.460 0.053 0.000 1.230 97 Y HN 0.693 9.410 8.280 0.144 -0.351 0.455 98 K N 2.880 123.391 120.400 0.186 0.000 2.227 98 K HA 0.309 nan 4.320 nan 0.000 0.280 98 K C -0.978 175.722 176.600 0.167 0.000 1.041 98 K CA -1.490 54.877 56.287 0.133 0.000 0.905 98 K CB 1.504 34.056 32.500 0.086 0.000 1.068 98 K HN 0.801 9.048 8.250 0.182 0.112 0.470 99 T N 7.831 122.470 114.554 0.142 0.000 2.799 99 T HA 0.403 nan 4.350 nan 0.000 0.286 99 T C -0.642 174.109 174.700 0.084 0.000 0.973 99 T CA -0.079 62.106 62.100 0.143 0.000 1.035 99 T CB 1.012 69.972 68.868 0.154 0.000 0.932 99 T HN 0.405 8.717 8.240 0.119 0.000 0.469 100 T N 9.469 124.065 114.554 0.071 0.000 2.985 100 T HA 0.315 nan 4.350 nan 0.000 0.315 100 T C -1.706 173.001 174.700 0.011 0.000 1.001 100 T CA -0.044 62.078 62.100 0.037 0.000 1.016 100 T CB 1.704 70.598 68.868 0.044 0.000 0.993 100 T HN 0.544 8.840 8.240 0.093 0.000 0.454 101 Q N 7.671 127.456 119.800 -0.025 0.000 2.288 101 Q HA 0.505 nan 4.340 nan 0.000 0.254 101 Q C -1.360 174.624 176.000 -0.027 0.000 0.932 101 Q CA -0.533 55.236 55.803 -0.057 0.000 0.902 101 Q CB 0.869 29.539 28.738 -0.113 0.000 1.203 101 Q HN 0.316 8.571 8.270 -0.025 0.000 0.415 102 A N 5.839 128.651 122.820 -0.013 0.000 2.557 102 A HA 0.264 nan 4.320 nan 0.000 0.292 102 A C -2.973 174.612 177.584 0.001 0.000 1.139 102 A CA -0.231 51.804 52.037 -0.003 0.000 0.665 102 A CB 3.590 22.599 19.000 0.015 0.000 1.285 102 A HN 0.919 9.064 8.150 -0.009 0.000 0.433 103 N N -0.949 117.748 118.700 -0.006 0.000 2.540 103 N HA 0.510 nan 4.740 nan 0.000 0.275 103 N C -1.435 174.050 175.510 -0.043 0.000 1.053 103 N CA -0.065 52.972 53.050 -0.022 0.000 0.876 103 N CB 1.854 40.321 38.487 -0.033 0.000 1.284 103 N HN 0.212 8.588 8.380 -0.006 0.000 0.518 104 K N 1.165 121.539 120.400 -0.043 0.000 2.495 104 K HA 0.425 nan 4.320 nan 0.000 0.268 104 K C -1.082 175.455 176.600 -0.104 0.000 1.008 104 K CA -1.986 54.263 56.287 -0.063 0.000 0.882 104 K CB 4.000 36.522 32.500 0.037 0.000 1.443 104 K HN 0.399 8.640 8.250 -0.015 0.000 0.447 105 H N 0.288 119.382 119.070 0.040 0.000 2.629 105 H HA 0.350 nan 4.556 nan 0.000 0.357 105 H C -0.283 175.052 175.328 0.012 0.000 1.121 105 H CA 1.099 57.159 56.048 0.020 0.000 1.406 105 H CB 0.707 30.465 29.762 -0.007 0.000 1.456 105 H HN 0.091 8.384 8.280 0.022 0.000 0.579 106 I N -3.254 117.379 120.570 0.105 0.000 2.648 106 I HA 0.878 nan 4.170 nan 0.000 0.304 106 I C -1.706 174.315 176.117 -0.160 0.000 1.009 106 I CA -1.685 59.603 61.300 -0.020 0.000 1.114 106 I CB 3.006 41.062 38.000 0.093 0.000 1.293 106 I HN 0.269 8.548 8.210 0.116 0.000 0.449 107 I N 2.458 122.796 120.570 -0.387 0.000 2.418 107 I HA 0.688 nan 4.170 nan 0.000 0.287 107 I C -1.501 174.321 176.117 -0.492 0.000 1.008 107 I CA -1.144 59.958 61.300 -0.331 0.000 1.104 107 I CB 1.291 39.137 38.000 -0.256 0.000 1.264 107 I HN 0.524 8.377 8.210 -0.595 0.000 0.438 108 V N 1.009 120.754 119.914 -0.281 0.000 2.962 108 V HA 0.921 nan 4.120 nan 0.000 0.313 108 V C -2.218 173.831 176.094 -0.076 0.000 1.099 108 V CA -3.332 58.822 62.300 -0.243 0.000 0.971 108 V CB 4.129 35.824 31.823 -0.213 0.000 1.028 108 V HN 0.573 8.667 8.190 -0.160 0.000 0.430 109 A N 0.529 123.337 122.820 -0.019 0.000 2.306 109 A HA 0.796 nan 4.320 nan 0.000 0.314 109 A C -1.704 175.822 177.584 -0.097 0.000 1.164 109 A CA -2.122 49.933 52.037 0.030 0.000 0.822 109 A CB 1.586 20.645 19.000 0.098 0.000 1.130 109 A HN 0.343 8.379 8.150 -0.009 0.109 0.496 110 c N 2.004 120.530 118.600 -0.123 0.000 2.707 110 c HA 0.940 nan 4.570 nan 0.000 0.313 110 c C -1.698 172.016 174.090 -0.627 0.000 1.209 110 c CA -1.264 54.772 56.329 -0.489 0.000 1.635 110 c CB 3.007 45.022 42.510 -0.825 0.000 2.206 110 c HN 0.358 8.624 8.230 0.059 0.000 0.485 111 E N -1.030 118.756 120.200 -0.690 0.000 2.417 111 E HA 0.023 nan 4.350 nan 0.000 0.280 111 E C -1.681 174.845 176.600 -0.123 0.000 1.112 111 E CA -0.389 55.816 56.400 -0.325 0.000 0.863 111 E CB 3.386 33.049 29.700 -0.062 0.000 1.346 111 E HN 0.546 8.535 8.360 -0.618 0.000 0.443 112 G N -0.451 108.421 108.800 0.119 0.000 2.685 112 G HA2 -0.327 nan 3.960 nan 0.000 0.387 112 G HA3 -0.327 nan 3.960 nan 0.000 0.387 112 G C -2.281 172.713 174.900 0.156 0.000 1.324 112 G CA -0.408 44.753 45.100 0.102 0.000 0.878 112 G HN 0.144 8.564 8.290 0.216 0.000 0.527 113 N N -0.036 118.716 118.700 0.086 0.000 2.549 113 N HA 0.377 nan 4.740 nan 0.000 0.281 113 N C -1.763 173.774 175.510 0.045 0.000 1.084 113 N CA -1.617 51.477 53.050 0.072 0.000 0.862 113 N CB 0.794 39.310 38.487 0.048 0.000 1.333 113 N HN 0.354 8.769 8.380 0.060 0.000 0.523 114 P HA -0.036 nan 4.420 nan 0.000 0.270 114 P C -2.032 175.323 177.300 0.091 0.000 1.223 114 P CA -0.181 62.953 63.100 0.058 0.000 0.785 114 P CB 1.126 32.845 31.700 0.032 0.000 0.923 115 Y N 1.672 121.940 120.300 -0.054 0.000 2.613 115 Y HA -0.121 nan 4.550 nan 0.000 0.354 115 Y C -1.357 174.477 175.900 -0.111 0.000 1.063 115 Y CA 0.091 58.145 58.100 -0.077 0.000 1.384 115 Y CB -0.456 37.950 38.460 -0.089 0.000 1.199 115 Y HN -0.074 8.325 8.280 0.198 0.000 0.517 116 V N 2.115 121.871 119.914 -0.264 0.000 3.141 116 V HA 0.658 nan 4.120 nan 0.000 0.312 116 V C -2.666 173.181 176.094 -0.411 0.000 1.157 116 V CA -4.721 57.412 62.300 -0.278 0.000 1.041 116 V CB 1.856 33.589 31.823 -0.150 0.000 1.071 116 V HN -0.057 7.977 8.190 -0.261 0.000 0.441 117 P HA 0.114 nan 4.420 nan 0.000 0.268 117 P C -1.129 175.742 177.300 -0.716 0.000 1.204 117 P CA 0.713 63.347 63.100 -0.777 0.000 0.768 117 P CB 0.117 31.035 31.700 -1.303 0.000 0.842 118 V N -3.820 115.843 119.914 -0.419 0.000 3.411 118 V HA 0.336 nan 4.120 nan 0.000 0.287 118 V C -1.039 175.187 176.094 0.221 0.000 1.543 118 V CA -1.220 61.045 62.300 -0.058 0.000 1.028 118 V CB 1.523 33.329 31.823 -0.029 0.000 0.840 118 V HN 0.556 8.528 8.190 -0.364 0.000 0.435 119 H N 0.316 119.430 119.070 0.073 0.000 3.086 119 H HA 0.310 nan 4.556 nan 0.000 0.353 119 H C -2.467 173.000 175.328 0.231 0.000 1.134 119 H CA -0.555 55.628 56.048 0.225 0.000 1.248 119 H CB 3.356 33.163 29.762 0.075 0.000 1.878 119 H HN -0.763 7.474 8.280 -0.072 0.000 0.527 120 F N 6.551 126.189 119.950 -0.520 0.000 2.391 120 F HA 0.056 nan 4.527 nan 0.000 0.359 120 F C -1.652 173.626 175.800 -0.870 0.000 1.122 120 F CA -0.541 57.091 58.000 -0.613 0.000 1.120 120 F CB 1.247 39.573 39.000 -1.123 0.000 1.142 120 F HN 0.535 8.724 8.300 -0.186 0.000 0.483 121 D N 6.510 126.385 120.400 -0.874 0.000 2.269 121 D HA 0.065 nan 4.640 nan 0.000 0.220 121 D C -1.539 174.593 176.300 -0.279 0.000 0.962 121 D CA 1.575 55.320 54.000 -0.425 0.000 0.884 121 D CB 2.805 43.508 40.800 -0.162 0.000 1.023 121 D HN 0.718 8.421 8.370 -0.950 0.097 0.484 122 A N -4.087 118.438 122.820 -0.491 0.000 2.456 122 A HA 0.295 nan 4.320 nan 0.000 0.294 122 A C -3.164 174.321 177.584 -0.166 0.000 1.057 122 A CA -0.037 51.907 52.037 -0.154 0.000 0.623 122 A CB 2.138 21.098 19.000 -0.067 0.000 1.338 122 A HN -0.491 7.147 8.150 -0.854 0.000 0.464 123 S N -2.031 113.705 115.700 0.061 0.000 2.526 123 S HA 0.952 nan 4.470 nan 0.000 0.293 123 S C -0.420 174.222 174.600 0.070 0.000 1.092 123 S CA -1.877 56.380 58.200 0.095 0.000 0.980 123 S CB 2.311 65.630 63.200 0.198 0.000 1.048 123 S HN 0.018 8.390 8.310 0.103 0.000 0.483 124 V N 0.000 119.966 119.914 0.087 0.000 2.409 124 V HA 0.000 nan 4.120 nan 0.000 0.244 124 V CA 0.000 62.355 62.300 0.092 0.000 1.235 124 V CB 0.000 31.857 31.823 0.057 0.000 1.184 124 V HN 0.000 8.140 8.190 0.112 0.117 0.556