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 2xog_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETAAAKFERQ HMDSSTXXAS SSNYcNQMMK SRNLTKDRcK PVNTFVHESL DATA SEQUENCE ADVQAVcSQK NVAcKNGQTN cYQSYSTMSI TDcRETGSSK YPNcAYKTTQ DATA SEQUENCE ANKHIIVAcE GNPYVPVHFD ASV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.620 176.600 0.033 0.000 1.382 2 E CA 0.000 56.417 56.400 0.028 0.000 0.976 2 E CB 0.000 29.716 29.700 0.027 0.000 0.812 3 T N 0.690 115.266 114.554 0.037 0.000 2.860 3 T HA 0.454 4.805 4.350 0.001 0.000 0.299 3 T C 1.340 176.073 174.700 0.055 0.000 1.045 3 T CA 0.174 62.298 62.100 0.040 0.000 1.071 3 T CB 1.524 70.414 68.868 0.037 0.000 0.985 3 T HN 0.527 nan 8.240 nan 0.000 0.537 4 A N 1.666 124.519 122.820 0.055 0.000 1.933 4 A HA 0.178 4.499 4.320 0.001 0.000 0.218 4 A C 2.665 180.313 177.584 0.107 0.000 1.175 4 A CA 1.781 53.863 52.037 0.076 0.000 0.628 4 A CB -1.519 17.515 19.000 0.056 0.000 0.814 4 A HN 1.263 nan 8.150 nan 0.000 0.444 5 A N -0.105 122.760 122.820 0.075 0.000 1.902 5 A HA 0.159 4.479 4.320 0.001 0.000 0.217 5 A C 2.511 180.184 177.584 0.148 0.000 1.181 5 A CA 2.087 54.176 52.037 0.088 0.000 0.623 5 A CB -1.025 17.997 19.000 0.038 0.000 0.818 5 A HN 1.061 nan 8.150 nan 0.000 0.443 6 A N -0.206 122.677 122.820 0.105 0.000 1.902 6 A HA -0.177 4.144 4.320 0.001 0.000 0.217 6 A C 2.133 179.778 177.584 0.101 0.000 1.181 6 A CA 2.043 54.136 52.037 0.094 0.000 0.623 6 A CB -0.463 18.573 19.000 0.061 0.000 0.818 6 A HN 0.575 nan 8.150 nan 0.000 0.443 7 K N -1.467 118.996 120.400 0.106 0.000 2.057 7 K HA -0.172 4.149 4.320 0.001 0.000 0.207 7 K C 1.812 178.477 176.600 0.110 0.000 1.049 7 K CA 1.686 58.025 56.287 0.086 0.000 0.931 7 K CB -0.355 32.199 32.500 0.090 0.000 0.714 7 K HN 0.399 nan 8.250 nan 0.000 0.440 8 F N 2.220 122.213 119.950 0.071 0.000 2.126 8 F HA -0.180 4.348 4.527 0.000 0.000 0.299 8 F C 1.874 177.733 175.800 0.099 0.000 1.096 8 F CA 1.773 59.855 58.000 0.137 0.000 1.255 8 F CB 0.010 39.088 39.000 0.130 0.000 0.997 8 F HN 0.147 nan 8.300 nan 0.000 0.479 9 E N -0.174 120.157 120.200 0.218 0.000 2.110 9 E HA -0.258 4.093 4.350 0.001 0.000 0.193 9 E C 2.323 178.922 176.600 -0.001 0.000 0.988 9 E CA 1.138 57.607 56.400 0.116 0.000 0.804 9 E CB -0.281 29.509 29.700 0.151 0.000 0.745 9 E HN 0.420 nan 8.360 nan 0.000 0.458 10 R N 0.953 121.444 120.500 -0.014 0.000 2.073 10 R HA -0.131 4.210 4.340 0.001 0.000 0.229 10 R C 2.147 178.381 176.300 -0.110 0.000 1.120 10 R CA 1.342 57.422 56.100 -0.034 0.000 0.967 10 R CB 0.110 30.396 30.300 -0.022 0.000 0.862 10 R HN 0.171 nan 8.270 nan 0.000 0.436 11 Q N -1.371 118.246 119.800 -0.304 0.000 2.187 11 Q HA -0.078 4.263 4.340 0.001 0.000 0.199 11 Q C 0.929 176.287 176.000 -1.070 0.000 0.957 11 Q CA 0.886 56.278 55.803 -0.684 0.000 0.857 11 Q CB 0.408 28.601 28.738 -0.910 0.000 0.929 11 Q HN 0.578 nan 8.270 nan 0.000 0.453 12 H N -2.157 116.567 119.070 -0.576 0.000 3.360 12 H HA 0.262 4.818 4.556 0.001 0.000 0.262 12 H C -0.021 175.081 175.328 -0.377 0.000 1.149 12 H CA 0.014 55.615 56.048 -0.746 0.000 1.181 12 H CB 0.994 30.073 29.762 -1.138 0.000 1.564 12 H HN 0.082 nan 8.280 nan 0.000 0.565 13 M N 1.363 120.924 119.600 -0.066 0.000 2.205 13 M HA 0.226 4.706 4.480 0.001 0.000 0.344 13 M C -0.638 175.748 176.300 0.144 0.000 1.085 13 M CA -0.322 55.014 55.300 0.060 0.000 1.001 13 M CB 1.737 34.386 32.600 0.082 0.000 1.626 13 M HN -0.031 nan 8.290 nan 0.000 0.442 14 D N 1.851 122.335 120.400 0.140 0.000 2.621 14 D HA 0.230 4.871 4.640 0.001 0.000 0.274 14 D C -0.923 175.507 176.300 0.217 0.000 1.215 14 D CA 0.005 54.100 54.000 0.157 0.000 0.810 14 D CB 0.818 41.720 40.800 0.171 0.000 1.248 14 D HN 0.357 nan 8.370 nan 0.000 0.517 15 S N 1.064 116.849 115.700 0.142 0.000 2.525 15 S HA 0.473 4.944 4.470 0.001 0.000 0.285 15 S C -0.260 174.407 174.600 0.112 0.000 1.283 15 S CA 0.035 58.313 58.200 0.131 0.000 1.072 15 S CB 0.670 63.925 63.200 0.092 0.000 0.867 15 S HN 0.340 nan 8.310 nan 0.000 0.492 16 S N 1.515 117.279 115.700 0.107 0.000 2.562 16 S HA 0.448 4.919 4.470 0.001 0.000 0.274 16 S C -0.232 174.375 174.600 0.010 0.000 1.160 16 S CA -0.741 57.478 58.200 0.032 0.000 0.933 16 S CB 2.051 65.231 63.200 -0.032 0.000 1.100 16 S HN 0.674 nan 8.310 nan 0.000 0.468 21 S N 2.794 118.297 115.700 -0.329 0.000 2.555 21 S HA 0.401 4.872 4.470 0.001 0.000 0.293 21 S C 0.754 175.283 174.600 -0.119 0.000 1.248 21 S CA 0.420 58.399 58.200 -0.368 0.000 1.096 21 S CB 0.387 63.157 63.200 -0.716 0.000 0.881 21 S HN 1.154 nan 8.310 nan 0.000 0.498 22 S N 2.917 118.615 115.700 -0.003 0.000 2.617 22 S HA 0.144 4.615 4.470 0.001 0.000 0.259 22 S C 1.527 176.167 174.600 0.067 0.000 1.301 22 S CA -0.185 58.033 58.200 0.029 0.000 0.984 22 S CB 0.495 63.719 63.200 0.040 0.000 0.954 22 S HN 0.743 nan 8.310 nan 0.000 0.572 23 S N 0.842 116.573 115.700 0.051 0.000 2.469 23 S HA -0.088 4.382 4.470 0.001 0.000 0.238 23 S C 1.057 175.707 174.600 0.083 0.000 0.998 23 S CA 0.713 58.951 58.200 0.063 0.000 0.957 23 S CB -0.732 62.493 63.200 0.042 0.000 0.764 23 S HN 0.749 nan 8.310 nan 0.000 0.514 24 N N 0.251 118.998 118.700 0.079 0.000 2.353 24 N HA 0.103 4.844 4.740 0.001 0.000 0.185 24 N C 1.023 176.577 175.510 0.074 0.000 1.098 24 N CA 0.334 53.423 53.050 0.066 0.000 0.872 24 N CB -0.442 38.066 38.487 0.034 0.000 0.970 24 N HN 0.579 nan 8.380 nan 0.000 0.467 25 Y N 1.632 121.919 120.300 -0.021 0.000 2.053 25 Y HA -0.332 4.219 4.550 0.002 0.000 0.277 25 Y C 2.326 178.184 175.900 -0.071 0.000 1.159 25 Y CA 1.710 59.776 58.100 -0.058 0.000 1.125 25 Y CB -0.511 37.914 38.460 -0.059 0.000 0.969 25 Y HN 0.025 nan 8.280 nan 0.000 0.492 26 c N 0.926 119.570 118.600 0.074 0.000 2.429 26 c HA -0.183 4.387 4.570 0.001 0.000 0.277 26 c C 2.503 176.535 174.090 -0.098 0.000 1.262 26 c CA 1.228 57.529 56.329 -0.046 0.000 1.733 26 c CB -1.427 41.150 42.510 0.110 0.000 2.010 26 c HN 0.648 nan 8.230 nan 0.000 0.483 27 N N 0.823 119.553 118.700 0.050 0.000 2.094 27 N HA -0.163 4.578 4.740 0.001 0.000 0.191 27 N C 1.774 177.270 175.510 -0.023 0.000 1.023 27 N CA 1.485 54.592 53.050 0.094 0.000 0.857 27 N CB -0.474 38.067 38.487 0.090 0.000 1.013 27 N HN 0.687 nan 8.380 nan 0.000 0.426 28 Q N -0.679 119.052 119.800 -0.116 0.000 2.123 28 Q HA 0.135 4.475 4.340 0.001 0.000 0.196 28 Q C 1.914 177.763 176.000 -0.252 0.000 0.958 28 Q CA 0.659 56.366 55.803 -0.161 0.000 0.841 28 Q CB 0.052 28.690 28.738 -0.166 0.000 0.915 28 Q HN 0.264 nan 8.270 nan 0.000 0.455 29 M N -0.056 119.280 119.600 -0.439 0.000 2.200 29 M HA -0.048 4.433 4.480 0.001 0.000 0.265 29 M C 2.040 178.176 176.300 -0.273 0.000 1.066 29 M CA 1.183 56.148 55.300 -0.559 0.000 1.127 29 M CB -0.443 31.438 32.600 -1.198 0.000 1.379 29 M HN 0.303 nan 8.290 nan 0.000 0.420 30 M N -0.181 119.295 119.600 -0.206 0.000 2.213 30 M HA -0.192 4.289 4.480 0.001 0.000 0.263 30 M C 2.039 178.302 176.300 -0.061 0.000 1.062 30 M CA 1.447 56.664 55.300 -0.138 0.000 1.105 30 M CB -1.216 31.150 32.600 -0.389 0.000 1.385 30 M HN 0.278 nan 8.290 nan 0.000 0.417 31 K N 0.444 120.809 120.400 -0.060 0.000 2.007 31 K HA -0.106 4.215 4.320 0.001 0.000 0.206 31 K C 2.126 178.697 176.600 -0.049 0.000 1.047 31 K CA 1.797 58.065 56.287 -0.032 0.000 0.937 31 K CB 0.025 32.507 32.500 -0.030 0.000 0.718 31 K HN 0.341 nan 8.250 nan 0.000 0.438 32 S N 0.487 116.135 115.700 -0.086 0.000 2.419 32 S HA -0.040 4.430 4.470 0.001 0.000 0.233 32 S C 1.608 176.169 174.600 -0.064 0.000 1.016 32 S CA 0.519 58.669 58.200 -0.083 0.000 0.974 32 S CB -0.137 62.991 63.200 -0.120 0.000 0.786 32 S HN 0.233 nan 8.310 nan 0.000 0.492 33 R N 1.732 122.197 120.500 -0.057 0.000 2.356 33 R HA 0.255 4.596 4.340 0.001 0.000 0.234 33 R C -0.167 176.122 176.300 -0.019 0.000 0.929 33 R CA 0.015 56.102 56.100 -0.022 0.000 1.084 33 R CB -1.004 29.321 30.300 0.041 0.000 1.105 33 R HN 0.493 nan 8.270 nan 0.000 0.515 34 N N 0.779 119.469 118.700 -0.017 0.000 2.758 34 N HA -0.182 4.559 4.740 0.001 0.000 0.248 34 N C 0.246 175.756 175.510 -0.000 0.000 1.076 34 N CA 0.557 53.604 53.050 -0.004 0.000 0.696 34 N CB -1.507 36.978 38.487 -0.003 0.000 0.979 34 N HN 0.301 nan 8.380 nan 0.000 0.550 35 L N -0.473 120.748 121.223 -0.003 0.000 2.640 35 L HA 0.114 4.454 4.340 0.001 0.000 0.230 35 L C 1.581 178.487 176.870 0.060 0.000 1.123 35 L CA 0.978 55.814 54.840 -0.006 0.000 0.900 35 L CB 0.218 42.236 42.059 -0.068 0.000 1.146 35 L HN 0.277 nan 8.230 nan 0.000 0.484 36 T N -5.215 109.395 114.554 0.092 0.000 3.252 36 T HA 0.095 4.446 4.350 0.001 0.000 0.286 36 T C 1.260 176.085 174.700 0.208 0.000 1.013 36 T CA -0.415 61.790 62.100 0.175 0.000 0.914 36 T CB 0.383 69.354 68.868 0.173 0.000 1.131 36 T HN 0.057 nan 8.240 nan 0.000 0.529 37 K N 1.828 122.319 120.400 0.151 0.000 2.031 37 K HA -0.111 4.210 4.320 0.001 0.000 0.205 37 K C 1.656 178.399 176.600 0.239 0.000 1.049 37 K CA 2.002 58.379 56.287 0.150 0.000 0.939 37 K CB 0.050 32.597 32.500 0.079 0.000 0.717 37 K HN 0.506 nan 8.250 nan 0.000 0.438 38 D N -0.080 120.414 120.400 0.156 0.000 2.338 38 D HA -0.058 4.583 4.640 0.001 0.000 0.224 38 D C 0.754 176.935 176.300 -0.199 0.000 0.967 38 D CA 0.321 54.346 54.000 0.041 0.000 0.896 38 D CB 0.109 40.905 40.800 -0.006 0.000 1.028 38 D HN 0.292 nan 8.370 nan 0.000 0.493 39 R N -1.204 119.237 120.500 -0.098 0.000 2.752 39 R HA 0.549 4.890 4.340 0.001 0.000 0.271 39 R C -1.304 175.058 176.300 0.103 0.000 1.026 39 R CA -0.864 55.099 56.100 -0.229 0.000 0.901 39 R CB 0.608 30.790 30.300 -0.197 0.000 1.243 39 R HN -0.089 nan 8.270 nan 0.000 0.463 40 c N 1.845 120.528 118.600 0.140 0.000 2.520 40 c HA 0.212 4.783 4.570 0.001 0.000 0.369 40 c C 0.553 174.736 174.090 0.155 0.000 1.244 40 c CA -0.298 56.147 56.329 0.193 0.000 1.677 40 c CB -0.781 41.794 42.510 0.109 0.000 2.324 40 c HN 0.667 nan 8.230 nan 0.000 0.557 41 K N 5.068 125.588 120.400 0.200 0.000 2.402 41 K HA 0.070 4.390 4.320 0.001 0.000 0.285 41 K C -1.513 175.227 176.600 0.233 0.000 1.054 41 K CA -0.774 55.602 56.287 0.149 0.000 1.001 41 K CB 0.737 33.282 32.500 0.075 0.000 0.946 41 K HN 0.356 nan 8.250 nan 0.000 0.473 42 P HA -0.127 nan 4.420 nan 0.000 0.216 42 P C -0.525 176.888 177.300 0.189 0.000 1.153 42 P CA 0.646 63.832 63.100 0.144 0.000 0.848 42 P CB 0.308 32.054 31.700 0.076 0.000 0.787 43 V N -0.624 119.365 119.914 0.125 0.000 2.686 43 V HA 0.502 4.623 4.120 0.001 0.000 0.306 43 V C -0.715 175.378 176.094 -0.001 0.000 1.065 43 V CA -0.592 61.756 62.300 0.081 0.000 0.894 43 V CB 1.769 33.632 31.823 0.066 0.000 1.004 43 V HN -0.048 nan 8.190 nan 0.000 0.424 44 N N 1.443 120.090 118.700 -0.088 0.000 2.371 44 N HA 0.632 5.373 4.740 0.001 0.000 0.280 44 N C -1.211 174.078 175.510 -0.368 0.000 1.084 44 N CA -0.269 52.627 53.050 -0.257 0.000 0.892 44 N CB 2.435 40.682 38.487 -0.399 0.000 1.653 44 N HN 0.640 nan 8.380 nan 0.000 0.480 45 T N 2.475 116.705 114.554 -0.539 0.000 2.807 45 T HA 0.502 4.853 4.350 0.001 0.000 0.279 45 T C -0.983 173.268 174.700 -0.747 0.000 0.993 45 T CA -0.206 61.518 62.100 -0.627 0.000 0.970 45 T CB 0.197 68.486 68.868 -0.966 0.000 0.950 45 T HN 0.239 nan 8.240 nan 0.000 0.441 46 F N 1.722 121.489 119.950 -0.307 0.000 2.421 46 F HA 0.582 5.110 4.527 0.001 0.000 0.337 46 F C 0.126 175.632 175.800 -0.490 0.000 1.105 46 F CA -0.984 56.825 58.000 -0.318 0.000 1.049 46 F CB 1.360 40.278 39.000 -0.137 0.000 1.139 46 F HN 0.177 nan 8.300 nan 0.000 0.479 47 V N 3.598 123.375 119.914 -0.228 0.000 2.417 47 V HA 0.223 4.344 4.120 0.001 0.000 0.291 47 V C 0.314 176.274 176.094 -0.223 0.000 1.024 47 V CA -0.665 61.502 62.300 -0.221 0.000 0.861 47 V CB 1.272 33.099 31.823 0.006 0.000 0.985 47 V HN 0.766 nan 8.190 nan 0.000 0.436 48 H N 1.204 120.314 119.070 0.066 0.000 2.551 48 H HA 0.267 4.824 4.556 0.002 0.000 0.271 48 H C 0.655 176.009 175.328 0.043 0.000 0.984 48 H CA -0.156 55.917 56.048 0.041 0.000 1.164 48 H CB 0.638 30.398 29.762 -0.004 0.000 1.437 48 H HN 0.593 nan 8.280 nan 0.000 0.550 49 E N 1.508 121.785 120.200 0.128 0.000 2.397 49 E HA 0.065 4.416 4.350 0.001 0.000 0.254 49 E C 0.749 177.407 176.600 0.096 0.000 1.231 49 E CA -0.173 56.288 56.400 0.101 0.000 0.954 49 E CB 0.830 30.583 29.700 0.087 0.000 1.024 49 E HN 0.236 nan 8.360 nan 0.000 0.481 50 S N 0.101 115.849 115.700 0.080 0.000 2.584 50 S HA -0.006 4.465 4.470 0.001 0.000 0.270 50 S C 1.149 175.800 174.600 0.084 0.000 1.346 50 S CA -0.626 57.619 58.200 0.074 0.000 1.018 50 S CB 0.593 63.828 63.200 0.058 0.000 0.899 50 S HN 0.483 nan 8.310 nan 0.000 0.542 51 L N 2.332 123.605 121.223 0.084 0.000 2.042 51 L HA 0.016 4.357 4.340 0.001 0.000 0.210 51 L C 2.618 179.530 176.870 0.070 0.000 1.076 51 L CA 2.399 57.294 54.840 0.093 0.000 0.749 51 L CB -1.610 40.501 42.059 0.086 0.000 0.893 51 L HN 0.961 nan 8.230 nan 0.000 0.432 52 A N -0.795 122.058 122.820 0.054 0.000 1.883 52 A HA -0.257 4.064 4.320 0.001 0.000 0.217 52 A C 2.027 179.635 177.584 0.040 0.000 1.186 52 A CA 2.073 54.134 52.037 0.040 0.000 0.624 52 A CB -0.909 18.112 19.000 0.035 0.000 0.822 52 A HN 0.527 nan 8.150 nan 0.000 0.444 53 D N -0.586 119.845 120.400 0.051 0.000 2.144 53 D HA -0.076 4.565 4.640 0.001 0.000 0.200 53 D C 2.043 178.375 176.300 0.053 0.000 0.978 53 D CA 1.350 55.383 54.000 0.053 0.000 0.833 53 D CB -0.275 40.562 40.800 0.061 0.000 0.961 53 D HN 0.231 nan 8.370 nan 0.000 0.470 54 V N 0.610 120.567 119.914 0.070 0.000 2.379 54 V HA -0.195 3.926 4.120 0.001 0.000 0.245 54 V C 2.390 178.491 176.094 0.012 0.000 1.044 54 V CA 1.328 63.676 62.300 0.080 0.000 1.036 54 V CB -0.491 31.435 31.823 0.172 0.000 0.664 54 V HN 0.169 nan 8.190 nan 0.000 0.453 55 Q N 0.133 119.935 119.800 0.002 0.000 2.135 55 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 55 Q C 2.354 178.315 176.000 -0.065 0.000 0.981 55 Q CA 1.748 57.519 55.803 -0.054 0.000 0.856 55 Q CB -0.428 28.294 28.738 -0.026 0.000 0.902 55 Q HN 0.672 nan 8.270 nan 0.000 0.425 56 A N 0.300 123.104 122.820 -0.027 0.000 2.070 56 A HA -0.111 4.209 4.320 0.001 0.000 0.220 56 A C 2.208 179.762 177.584 -0.051 0.000 1.159 56 A CA 0.959 52.983 52.037 -0.022 0.000 0.656 56 A CB -0.428 18.582 19.000 0.016 0.000 0.800 56 A HN 0.221 nan 8.150 nan 0.000 0.453 57 V N -0.981 118.894 119.914 -0.066 0.000 2.594 57 V HA -0.302 3.819 4.120 0.001 0.000 0.253 57 V C 2.323 178.302 176.094 -0.191 0.000 1.069 57 V CA 1.763 64.008 62.300 -0.092 0.000 1.082 57 V CB -1.199 30.588 31.823 -0.059 0.000 0.680 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N 0.743 119.173 118.600 -0.283 0.000 2.430 58 c HA -0.045 4.526 4.570 0.001 0.000 0.288 58 c C 2.618 176.322 174.090 -0.643 0.000 1.448 58 c CA 1.181 57.165 56.329 -0.575 0.000 1.784 58 c CB -1.461 40.810 42.510 -0.398 0.000 1.776 58 c HN 0.745 nan 8.230 nan 0.000 0.547 59 S N -1.506 114.014 115.700 -0.300 0.000 2.578 59 S HA 0.191 4.662 4.470 0.001 0.000 0.231 59 S C 0.478 175.058 174.600 -0.033 0.000 0.994 59 S CA -0.334 57.774 58.200 -0.154 0.000 0.956 59 S CB 0.034 63.203 63.200 -0.052 0.000 0.870 59 S HN 0.704 nan 8.310 nan 0.000 0.494 60 Q N 1.365 121.121 119.800 -0.073 0.000 2.963 60 Q HA 0.375 4.716 4.340 0.001 0.000 0.196 60 Q C -0.328 175.619 176.000 -0.089 0.000 1.137 60 Q CA -0.750 54.985 55.803 -0.113 0.000 0.567 60 Q CB 0.235 28.747 28.738 -0.377 0.000 4.889 60 Q HN 0.253 nan 8.270 nan 0.000 0.337 61 K N 2.271 122.403 120.400 -0.445 0.000 2.338 61 K HA 0.028 4.348 4.320 0.001 0.000 0.290 61 K C -0.546 176.044 176.600 -0.017 0.000 1.069 61 K CA 0.094 56.282 56.287 -0.166 0.000 0.941 61 K CB 0.061 32.402 32.500 -0.265 0.000 1.023 61 K HN 0.391 nan 8.250 nan 0.000 0.477 62 N N 3.921 122.643 118.700 0.037 0.000 2.452 62 N HA 0.042 4.783 4.740 0.001 0.000 0.266 62 N C -0.675 174.729 175.510 -0.178 0.000 1.209 62 N CA -0.370 52.583 53.050 -0.163 0.000 0.929 62 N CB 0.602 39.040 38.487 -0.082 0.000 1.063 62 N HN 0.332 nan 8.380 nan 0.000 0.472 63 V N 0.805 120.563 119.914 -0.259 0.000 3.040 63 V HA 0.770 4.891 4.120 0.001 0.000 0.312 63 V C 0.050 176.034 176.094 -0.183 0.000 1.115 63 V CA -1.252 60.943 62.300 -0.176 0.000 0.998 63 V CB 1.125 32.861 31.823 -0.144 0.000 1.042 63 V HN 0.657 nan 8.190 nan 0.000 0.433 64 A N 1.576 124.322 122.820 -0.123 0.000 2.511 64 A HA 0.447 4.768 4.320 0.001 0.000 0.242 64 A C 0.505 178.030 177.584 -0.099 0.000 1.069 64 A CA 0.033 52.009 52.037 -0.103 0.000 0.763 64 A CB -0.473 18.486 19.000 -0.070 0.000 1.001 64 A HN 1.194 nan 8.150 nan 0.000 0.498 65 c N 2.269 120.815 118.600 -0.091 0.000 2.604 65 c HA 0.192 4.763 4.570 0.001 0.000 0.396 65 c C 2.005 176.072 174.090 -0.037 0.000 1.282 65 c CA -0.496 55.797 56.329 -0.061 0.000 2.292 65 c CB 0.351 42.829 42.510 -0.053 0.000 2.633 65 c HN 1.049 nan 8.230 nan 0.000 0.620 66 K N 1.795 122.188 120.400 -0.011 0.000 2.160 66 K HA -0.175 4.145 4.320 0.001 0.000 0.206 66 K C 1.579 178.171 176.600 -0.012 0.000 1.047 66 K CA 1.828 58.114 56.287 -0.002 0.000 0.930 66 K CB -0.110 32.406 32.500 0.026 0.000 0.720 66 K HN 0.774 nan 8.250 nan 0.000 0.450 67 N N -0.503 118.182 118.700 -0.025 0.000 2.398 67 N HA -0.019 4.722 4.740 0.001 0.000 0.188 67 N C 0.974 176.462 175.510 -0.036 0.000 1.122 67 N CA 1.085 54.113 53.050 -0.037 0.000 0.866 67 N CB 0.685 39.133 38.487 -0.065 0.000 0.970 67 N HN 0.249 nan 8.380 nan 0.000 0.462 68 G N -0.528 108.250 108.800 -0.036 0.000 2.217 68 G HA2 -0.285 3.676 3.960 0.001 0.000 0.246 68 G HA3 -0.285 3.676 3.960 0.001 0.000 0.246 68 G C -0.108 174.768 174.900 -0.041 0.000 0.990 68 G CA 0.128 45.207 45.100 -0.035 0.000 0.627 68 G HN 0.491 nan 8.290 nan 0.000 0.522 69 Q N 0.109 119.882 119.800 -0.046 0.000 2.443 69 Q HA 0.465 4.806 4.340 0.001 0.000 0.232 69 Q C 1.567 177.529 176.000 -0.063 0.000 1.026 69 Q CA 0.778 56.554 55.803 -0.045 0.000 0.924 69 Q CB 0.549 29.261 28.738 -0.043 0.000 1.256 69 Q HN 0.474 nan 8.270 nan 0.000 0.519 70 T N -2.492 112.026 114.554 -0.059 0.000 3.134 70 T HA 0.051 4.402 4.350 0.001 0.000 0.260 70 T C 0.388 175.003 174.700 -0.142 0.000 1.027 70 T CA -0.355 61.689 62.100 -0.094 0.000 0.913 70 T CB -0.098 68.732 68.868 -0.063 0.000 1.046 70 T HN 0.590 nan 8.240 nan 0.000 0.553 71 N N 0.682 119.322 118.700 -0.100 0.000 2.376 71 N HA 0.161 4.902 4.740 0.001 0.000 0.249 71 N C -0.500 174.888 175.510 -0.204 0.000 1.140 71 N CA -0.457 52.565 53.050 -0.048 0.000 0.870 71 N CB -0.755 37.815 38.487 0.139 0.000 1.124 71 N HN 0.295 nan 8.380 nan 0.000 0.505 72 c N 0.567 118.900 118.600 -0.446 0.000 2.391 72 c HA 0.608 5.179 4.570 0.001 0.000 0.339 72 c C -0.743 172.887 174.090 -0.766 0.000 1.205 72 c CA -0.487 55.603 56.329 -0.399 0.000 1.937 72 c CB -0.237 42.147 42.510 -0.209 0.000 2.341 72 c HN 0.419 nan 8.230 nan 0.000 0.516 73 Y N 0.677 120.908 120.300 -0.115 0.000 2.433 73 Y HA 0.477 5.028 4.550 0.002 0.000 0.337 73 Y C -0.081 175.711 175.900 -0.180 0.000 1.026 73 Y CA -0.478 57.541 58.100 -0.136 0.000 1.037 73 Y CB 1.131 39.520 38.460 -0.118 0.000 1.245 73 Y HN 0.618 nan 8.280 nan 0.000 0.443 74 Q N 2.148 121.895 119.800 -0.088 0.000 2.271 74 Q HA 0.495 4.836 4.340 0.001 0.000 0.258 74 Q C -0.472 175.403 176.000 -0.208 0.000 0.936 74 Q CA -0.847 54.871 55.803 -0.141 0.000 0.909 74 Q CB 1.282 29.926 28.738 -0.158 0.000 1.253 74 Q HN 0.804 nan 8.270 nan 0.000 0.440 75 S N 3.096 118.739 115.700 -0.096 0.000 2.549 75 S HA 0.049 4.520 4.470 0.001 0.000 0.283 75 S C 0.323 174.936 174.600 0.022 0.000 1.320 75 S CA -0.290 57.881 58.200 -0.048 0.000 1.058 75 S CB 0.363 63.604 63.200 0.068 0.000 0.882 75 S HN 0.672 nan 8.310 nan 0.000 0.498 76 Y N 2.453 122.824 120.300 0.119 0.000 2.263 76 Y HA 0.073 4.624 4.550 0.001 0.000 0.292 76 Y C 1.660 177.693 175.900 0.221 0.000 1.130 76 Y CA 0.551 58.716 58.100 0.107 0.000 1.179 76 Y CB -0.468 38.029 38.460 0.063 0.000 0.998 76 Y HN 0.581 nan 8.280 nan 0.000 0.532 77 S N -0.351 115.552 115.700 0.338 0.000 2.617 77 S HA 0.326 4.797 4.470 0.001 0.000 0.283 77 S C 0.229 174.876 174.600 0.080 0.000 1.189 77 S CA -0.736 57.593 58.200 0.215 0.000 1.036 77 S CB 1.139 64.417 63.200 0.130 0.000 1.014 77 S HN 0.312 nan 8.310 nan 0.000 0.522 78 T N 0.352 114.804 114.554 -0.171 0.000 2.898 78 T HA 0.521 4.871 4.350 0.001 0.000 0.301 78 T C -0.195 174.451 174.700 -0.091 0.000 1.049 78 T CA -0.388 61.518 62.100 -0.324 0.000 1.095 78 T CB -0.028 68.635 68.868 -0.341 0.000 0.976 78 T HN 0.480 nan 8.240 nan 0.000 0.539 79 M N 1.921 121.488 119.600 -0.054 0.000 2.464 79 M HA 0.349 4.829 4.480 0.001 0.000 0.308 79 M C 0.157 176.475 176.300 0.029 0.000 1.127 79 M CA -0.875 54.435 55.300 0.016 0.000 0.913 79 M CB 2.553 35.186 32.600 0.055 0.000 1.689 79 M HN 0.780 nan 8.290 nan 0.000 0.445 80 S N 3.762 119.497 115.700 0.058 0.000 2.488 80 S HA 0.513 4.984 4.470 0.001 0.000 0.278 80 S C -0.584 174.090 174.600 0.123 0.000 1.259 80 S CA -0.492 57.767 58.200 0.098 0.000 1.061 80 S CB -0.372 62.901 63.200 0.121 0.000 0.910 80 S HN 0.556 nan 8.310 nan 0.000 0.491 81 I N 1.816 122.447 120.570 0.102 0.000 3.074 81 I HA 0.728 4.899 4.170 0.001 0.000 0.310 81 I C -0.872 175.279 176.117 0.056 0.000 1.153 81 I CA -0.797 60.498 61.300 -0.008 0.000 0.993 81 I CB 2.504 40.497 38.000 -0.011 0.000 1.237 81 I HN 0.332 nan 8.210 nan 0.000 0.443 82 T N 1.712 116.266 114.554 -0.001 0.000 2.881 82 T HA 0.364 4.715 4.350 0.001 0.000 0.291 82 T C -1.177 173.569 174.700 0.077 0.000 0.990 82 T CA -0.416 61.737 62.100 0.088 0.000 0.976 82 T CB 1.114 70.058 68.868 0.126 0.000 0.970 82 T HN 0.513 nan 8.240 nan 0.000 0.438 83 D N 1.853 122.288 120.400 0.058 0.000 2.225 83 D HA 0.364 5.004 4.640 0.001 0.000 0.248 83 D C -0.425 175.932 176.300 0.095 0.000 1.096 83 D CA -0.215 53.807 54.000 0.037 0.000 0.863 83 D CB 1.236 42.056 40.800 0.034 0.000 1.156 83 D HN 0.490 nan 8.370 nan 0.000 0.450 84 c N 2.927 121.569 118.600 0.070 0.000 2.298 84 c HA 0.519 5.090 4.570 0.001 0.000 0.323 84 c C 0.531 174.724 174.090 0.173 0.000 1.284 84 c CA -0.807 55.584 56.329 0.103 0.000 1.577 84 c CB 0.158 42.638 42.510 -0.050 0.000 2.249 84 c HN 0.476 nan 8.230 nan 0.000 0.497 85 R N 2.083 122.749 120.500 0.277 0.000 2.513 85 R HA 0.310 4.651 4.340 0.001 0.000 0.301 85 R C -0.276 176.181 176.300 0.262 0.000 0.968 85 R CA -0.310 55.940 56.100 0.249 0.000 0.872 85 R CB 0.975 31.355 30.300 0.132 0.000 1.177 85 R HN 0.857 nan 8.270 nan 0.000 0.444 86 E N 2.374 122.661 120.200 0.144 0.000 2.415 86 E HA -0.022 4.329 4.350 0.001 0.000 0.263 86 E C -0.233 176.299 176.600 -0.113 0.000 0.995 86 E CA 0.215 56.491 56.400 -0.207 0.000 0.915 86 E CB 0.752 30.332 29.700 -0.199 0.000 0.951 86 E HN 0.655 nan 8.360 nan 0.000 0.449 87 T N 0.792 115.250 114.554 -0.159 0.000 2.754 87 T HA 0.238 4.589 4.350 0.001 0.000 0.286 87 T C 1.281 175.941 174.700 -0.067 0.000 0.997 87 T CA -0.331 61.724 62.100 -0.075 0.000 0.982 87 T CB 1.406 70.237 68.868 -0.062 0.000 1.027 87 T HN 0.483 nan 8.240 nan 0.000 0.529 88 G N 0.228 109.006 108.800 -0.037 0.000 2.403 88 G HA2 -0.139 3.822 3.960 0.001 0.000 0.216 88 G HA3 -0.139 3.822 3.960 0.001 0.000 0.216 88 G C 1.705 176.586 174.900 -0.031 0.000 1.154 88 G CA 0.730 45.814 45.100 -0.028 0.000 0.784 88 G HN 0.964 nan 8.290 nan 0.000 0.538 89 S N -0.241 115.439 115.700 -0.033 0.000 2.603 89 S HA 0.192 4.663 4.470 0.001 0.000 0.220 89 S C 1.243 175.818 174.600 -0.041 0.000 0.967 89 S CA 0.524 58.706 58.200 -0.030 0.000 0.920 89 S CB -0.119 63.067 63.200 -0.023 0.000 0.773 89 S HN 0.210 nan 8.310 nan 0.000 0.529 90 S N 2.349 118.008 115.700 -0.067 0.000 2.525 90 S HA 0.258 4.729 4.470 0.001 0.000 0.285 90 S C -0.621 173.950 174.600 -0.049 0.000 1.283 90 S CA -0.167 57.978 58.200 -0.092 0.000 1.072 90 S CB -0.101 62.989 63.200 -0.184 0.000 0.867 90 S HN 0.324 nan 8.310 nan 0.000 0.492 91 K N 4.512 124.896 120.400 -0.026 0.000 2.578 91 K HA 0.120 4.441 4.320 0.001 0.000 0.250 91 K C -0.988 175.642 176.600 0.049 0.000 0.955 91 K CA -0.555 55.744 56.287 0.019 0.000 0.825 91 K CB 1.285 33.792 32.500 0.013 0.000 1.151 91 K HN 0.780 nan 8.250 nan 0.000 0.432 92 Y N 5.276 125.559 120.300 -0.030 0.000 2.811 92 Y HA -0.046 4.504 4.550 0.001 0.000 0.334 92 Y C -0.788 175.107 175.900 -0.009 0.000 1.247 92 Y CA -0.301 57.791 58.100 -0.014 0.000 1.526 92 Y CB 0.686 39.142 38.460 -0.007 0.000 1.284 92 Y HN 0.489 nan 8.280 nan 0.000 0.586 93 P HA 0.012 nan 4.420 nan 0.000 0.245 93 P C -0.776 176.312 177.300 -0.352 0.000 1.206 93 P CA 0.635 63.181 63.100 -0.923 0.000 0.781 93 P CB 0.152 31.396 31.700 -0.759 0.000 0.994 94 N N 0.268 118.862 118.700 -0.176 0.000 3.245 94 N HA 0.101 4.842 4.740 0.001 0.000 0.296 94 N C -0.384 175.094 175.510 -0.053 0.000 1.254 94 N CA -0.148 52.848 53.050 -0.089 0.000 1.190 94 N CB -0.659 37.789 38.487 -0.066 0.000 1.460 94 N HN 0.118 nan 8.380 nan 0.000 0.538 95 c N 1.402 119.988 118.600 -0.023 0.000 2.648 95 c HA 0.524 5.095 4.570 0.001 0.000 0.419 95 c C 1.077 175.106 174.090 -0.102 0.000 1.352 95 c CA -0.863 55.436 56.329 -0.049 0.000 1.816 95 c CB -1.331 41.236 42.510 0.096 0.000 2.598 95 c HN 0.580 nan 8.230 nan 0.000 0.598 96 A N 3.507 126.146 122.820 -0.302 0.000 2.355 96 A HA 0.838 5.159 4.320 0.001 0.000 0.317 96 A C -1.322 176.008 177.584 -0.424 0.000 1.094 96 A CA -0.366 51.548 52.037 -0.205 0.000 0.764 96 A CB 0.707 19.645 19.000 -0.104 0.000 1.230 96 A HN 0.816 nan 8.150 nan 0.000 0.448 97 Y N 0.539 120.857 120.300 0.030 0.000 2.512 97 Y HA 0.496 5.048 4.550 0.002 0.000 0.348 97 Y C 0.230 176.158 175.900 0.047 0.000 0.990 97 Y CA -0.650 57.475 58.100 0.042 0.000 1.033 97 Y CB 2.254 40.747 38.460 0.055 0.000 1.259 97 Y HN 0.718 nan 8.280 nan 0.000 0.461 98 K N 1.313 121.837 120.400 0.207 0.000 2.205 98 K HA 0.445 4.766 4.320 0.001 0.000 0.279 98 K C -0.958 175.745 176.600 0.171 0.000 1.027 98 K CA -0.230 56.145 56.287 0.147 0.000 0.932 98 K CB 0.734 33.293 32.500 0.099 0.000 1.032 98 K HN 0.703 nan 8.250 nan 0.000 0.466 99 T N 3.126 117.765 114.554 0.141 0.000 2.758 99 T HA 0.272 4.623 4.350 0.001 0.000 0.285 99 T C -1.027 173.725 174.700 0.088 0.000 0.981 99 T CA -0.444 61.741 62.100 0.143 0.000 0.965 99 T CB 1.340 70.306 68.868 0.164 0.000 0.927 99 T HN 0.550 nan 8.240 nan 0.000 0.448 100 T N 4.257 118.858 114.554 0.078 0.000 2.890 100 T HA 0.335 4.686 4.350 0.001 0.000 0.295 100 T C -0.235 174.485 174.700 0.033 0.000 0.993 100 T CA -0.787 61.342 62.100 0.047 0.000 0.979 100 T CB 1.440 70.338 68.868 0.050 0.000 0.967 100 T HN 0.479 nan 8.240 nan 0.000 0.441 101 Q N 1.464 121.269 119.800 0.009 0.000 2.299 101 Q HA 0.710 5.051 4.340 0.001 0.000 0.246 101 Q C -0.308 175.702 176.000 0.016 0.000 0.935 101 Q CA -0.512 55.293 55.803 0.003 0.000 0.887 101 Q CB 1.238 29.957 28.738 -0.031 0.000 1.223 101 Q HN 0.834 nan 8.270 nan 0.000 0.439 102 A N 2.515 125.352 122.820 0.028 0.000 2.609 102 A HA 0.623 4.944 4.320 0.001 0.000 0.291 102 A C -1.483 176.115 177.584 0.024 0.000 1.096 102 A CA -0.920 51.131 52.037 0.025 0.000 0.684 102 A CB 1.491 20.510 19.000 0.032 0.000 1.282 102 A HN 0.810 nan 8.150 nan 0.000 0.412 103 N N 0.502 119.206 118.700 0.008 0.000 2.524 103 N HA 0.552 5.292 4.740 0.001 0.000 0.261 103 N C -1.143 174.341 175.510 -0.043 0.000 0.998 103 N CA -0.352 52.691 53.050 -0.012 0.000 0.915 103 N CB 1.591 40.066 38.487 -0.020 0.000 1.187 103 N HN 0.560 nan 8.380 nan 0.000 0.507 104 K N 0.571 120.940 120.400 -0.052 0.000 2.533 104 K HA 0.367 4.688 4.320 0.001 0.000 0.272 104 K C -1.262 175.269 176.600 -0.114 0.000 0.985 104 K CA -0.897 55.346 56.287 -0.072 0.000 0.876 104 K CB 1.611 34.129 32.500 0.029 0.000 1.452 104 K HN 0.464 nan 8.250 nan 0.000 0.439 105 H N 1.165 120.256 119.070 0.035 0.000 2.764 105 H HA 0.193 4.750 4.556 0.002 0.000 0.341 105 H C 0.046 175.374 175.328 -0.001 0.000 1.072 105 H CA -0.169 55.889 56.048 0.016 0.000 1.444 105 H CB 0.274 30.036 29.762 0.000 0.000 1.458 105 H HN 0.365 nan 8.280 nan 0.000 0.572 106 I N 0.451 121.073 120.570 0.087 0.000 2.607 106 I HA 0.519 4.690 4.170 0.001 0.000 0.305 106 I C -0.735 175.282 176.117 -0.167 0.000 0.995 106 I CA -0.842 60.431 61.300 -0.045 0.000 1.148 106 I CB 1.537 39.563 38.000 0.043 0.000 1.323 106 I HN 0.415 nan 8.210 nan 0.000 0.461 107 I N 6.089 126.430 120.570 -0.382 0.000 2.418 107 I HA 0.477 4.648 4.170 0.001 0.000 0.287 107 I C -0.393 175.437 176.117 -0.478 0.000 1.008 107 I CA -0.911 60.188 61.300 -0.334 0.000 1.104 107 I CB 1.878 39.723 38.000 -0.258 0.000 1.264 107 I HN 0.569 nan 8.210 nan 0.000 0.438 108 V N 2.790 122.539 119.914 -0.274 0.000 2.864 108 V HA 0.937 5.058 4.120 0.001 0.000 0.314 108 V C -0.095 175.947 176.094 -0.088 0.000 1.073 108 V CA -0.720 61.441 62.300 -0.233 0.000 0.956 108 V CB 1.736 33.436 31.823 -0.204 0.000 1.023 108 V HN 0.732 nan 8.190 nan 0.000 0.435 109 A N 1.964 124.764 122.820 -0.035 0.000 2.301 109 A HA 0.785 5.106 4.320 0.001 0.000 0.312 109 A C -0.131 177.394 177.584 -0.099 0.000 1.182 109 A CA -0.352 51.695 52.037 0.017 0.000 0.826 109 A CB 0.573 19.641 19.000 0.114 0.000 1.134 109 A HN 1.172 nan 8.150 nan 0.000 0.501 110 c N 1.219 119.736 118.600 -0.137 0.000 2.493 110 c HA 0.861 5.432 4.570 0.001 0.000 0.326 110 c C 0.056 173.817 174.090 -0.548 0.000 1.200 110 c CA -0.519 55.500 56.329 -0.517 0.000 1.739 110 c CB 0.988 42.919 42.510 -0.966 0.000 2.300 110 c HN 0.945 nan 8.230 nan 0.000 0.500 111 E N 0.121 120.018 120.200 -0.506 0.000 2.412 111 E HA 0.584 4.935 4.350 0.001 0.000 0.279 111 E C -0.245 176.341 176.600 -0.023 0.000 0.984 111 E CA -0.166 56.157 56.400 -0.128 0.000 0.788 111 E CB 2.400 32.078 29.700 -0.036 0.000 1.277 111 E HN 1.277 nan 8.360 nan 0.000 0.455 112 G N 1.798 110.692 108.800 0.156 0.000 2.685 112 G HA2 -0.173 3.788 3.960 0.001 0.000 0.387 112 G HA3 -0.173 3.788 3.960 0.001 0.000 0.387 112 G C -1.036 173.960 174.900 0.160 0.000 1.324 112 G CA -0.410 44.761 45.100 0.118 0.000 0.878 112 G HN 0.509 nan 8.290 nan 0.000 0.527 113 N N 1.239 119.992 118.700 0.088 0.000 2.576 113 N HA 0.610 5.351 4.740 0.001 0.000 0.269 113 N C -1.551 173.987 175.510 0.045 0.000 1.058 113 N CA -0.996 52.097 53.050 0.070 0.000 0.860 113 N CB 1.095 39.609 38.487 0.045 0.000 1.249 113 N HN 0.730 nan 8.380 nan 0.000 0.525 114 P HA 0.111 nan 4.420 nan 0.000 0.272 114 P C -0.976 176.379 177.300 0.092 0.000 1.223 114 P CA -0.140 62.995 63.100 0.058 0.000 0.784 114 P CB 0.490 32.209 31.700 0.032 0.000 0.923 115 Y N 2.637 122.907 120.300 -0.050 0.000 2.624 115 Y HA 0.319 4.870 4.550 0.001 0.000 0.354 115 Y C 0.213 176.053 175.900 -0.099 0.000 1.051 115 Y CA -0.259 57.799 58.100 -0.070 0.000 1.377 115 Y CB -0.249 38.160 38.460 -0.084 0.000 1.168 115 Y HN 0.230 nan 8.280 nan 0.000 0.525 116 V N 4.092 123.838 119.914 -0.279 0.000 3.102 116 V HA 0.737 4.857 4.120 0.001 0.000 0.312 116 V C -2.923 172.922 176.094 -0.414 0.000 1.135 116 V CA -3.361 58.770 62.300 -0.281 0.000 1.022 116 V CB 1.986 33.718 31.823 -0.150 0.000 1.056 116 V HN 0.447 nan 8.190 nan 0.000 0.436 117 P HA 0.291 nan 4.420 nan 0.000 0.271 117 P C 0.454 177.343 177.300 -0.684 0.000 1.216 117 P CA 0.240 62.883 63.100 -0.761 0.000 0.771 117 P CB 1.056 31.963 31.700 -1.321 0.000 0.864 118 V N -0.474 119.212 119.914 -0.380 0.000 3.451 118 V HA 0.317 4.438 4.120 0.001 0.000 0.288 118 V C 0.202 176.455 176.094 0.265 0.000 1.502 118 V CA 0.431 62.714 62.300 -0.028 0.000 1.026 118 V CB -0.521 31.298 31.823 -0.007 0.000 0.840 118 V HN 0.624 nan 8.190 nan 0.000 0.437 119 H N -0.372 118.768 119.070 0.118 0.000 3.029 119 H HA 0.400 4.957 4.556 0.002 0.000 0.358 119 H C -2.355 173.103 175.328 0.217 0.000 1.129 119 H CA -0.589 55.594 56.048 0.225 0.000 1.230 119 H CB 2.379 32.192 29.762 0.084 0.000 1.827 119 H HN 0.208 nan 8.280 nan 0.000 0.530 120 F N 4.818 124.418 119.950 -0.583 0.000 2.404 120 F HA 0.142 4.669 4.527 0.001 0.000 0.358 120 F C 0.633 175.910 175.800 -0.873 0.000 1.120 120 F CA -0.119 57.485 58.000 -0.660 0.000 1.144 120 F CB 0.859 39.224 39.000 -1.058 0.000 1.133 120 F HN 0.672 nan 8.300 nan 0.000 0.495 121 D N 3.598 123.486 120.400 -0.854 0.000 2.259 121 D HA 0.360 5.000 4.640 0.001 0.000 0.216 121 D C -0.291 175.849 176.300 -0.266 0.000 0.961 121 D CA 1.119 54.873 54.000 -0.411 0.000 0.878 121 D CB 0.482 41.185 40.800 -0.162 0.000 1.009 121 D HN 0.583 nan 8.370 nan 0.000 0.490 122 A N -1.078 121.444 122.820 -0.496 0.000 2.567 122 A HA 0.560 4.881 4.320 0.001 0.000 0.291 122 A C -1.277 176.174 177.584 -0.223 0.000 1.048 122 A CA -0.338 51.586 52.037 -0.189 0.000 0.661 122 A CB 0.786 19.728 19.000 -0.098 0.000 1.288 122 A HN 0.122 nan 8.150 nan 0.000 0.424 123 S N -0.282 115.453 115.700 0.059 0.000 2.532 123 S HA 0.889 5.360 4.470 0.001 0.000 0.301 123 S C -0.067 174.571 174.600 0.063 0.000 1.083 123 S CA 0.034 58.287 58.200 0.089 0.000 1.025 123 S CB 1.166 64.487 63.200 0.203 0.000 1.056 123 S HN 2.264 nan 8.310 nan 0.000 0.494 124 V N 0.000 119.960 119.914 0.076 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.349 62.300 0.082 0.000 1.235 124 V CB 0.000 31.852 31.823 0.048 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556