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 3fkz_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSGNSPS SSSNYcNQMM XXRNLTKDRc 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 0.000 176.607 176.600 0.011 0.000 0.988 1 K CA 0.000 56.292 56.287 0.009 0.000 0.838 1 K CB 0.000 32.504 32.500 0.006 0.000 1.064 2 E N 2.224 122.431 120.200 0.012 0.000 2.223 2 E HA 0.183 4.534 4.350 0.001 0.000 0.282 2 E C -0.291 176.322 176.600 0.022 0.000 1.046 2 E CA -0.087 56.322 56.400 0.017 0.000 0.857 2 E CB 0.670 30.379 29.700 0.015 0.000 1.055 2 E HN 0.291 nan 8.360 nan 0.000 0.409 3 T N 1.447 116.017 114.554 0.027 0.000 2.788 3 T HA 0.329 4.680 4.350 0.001 0.000 0.287 3 T C 1.299 176.026 174.700 0.044 0.000 1.007 3 T CA -0.180 61.938 62.100 0.030 0.000 1.005 3 T CB 1.512 70.397 68.868 0.028 0.000 1.012 3 T HN 0.509 nan 8.240 nan 0.000 0.530 4 A N 1.251 124.097 122.820 0.043 0.000 1.883 4 A HA 0.124 4.445 4.320 0.001 0.000 0.217 4 A C 2.690 180.329 177.584 0.092 0.000 1.186 4 A CA 2.011 54.085 52.037 0.062 0.000 0.624 4 A CB -1.620 17.407 19.000 0.044 0.000 0.822 4 A HN 1.277 nan 8.150 nan 0.000 0.444 5 A N -0.237 122.622 122.820 0.065 0.000 1.908 5 A HA 0.122 4.443 4.320 0.001 0.000 0.218 5 A C 2.500 180.166 177.584 0.136 0.000 1.181 5 A CA 2.249 54.333 52.037 0.080 0.000 0.627 5 A CB -1.002 18.017 19.000 0.032 0.000 0.818 5 A HN 1.113 nan 8.150 nan 0.000 0.445 6 A N -0.424 122.452 122.820 0.094 0.000 1.930 6 A HA -0.125 4.196 4.320 0.001 0.000 0.217 6 A C 2.123 179.760 177.584 0.089 0.000 1.175 6 A CA 1.865 53.952 52.037 0.084 0.000 0.627 6 A CB -0.413 18.616 19.000 0.049 0.000 0.815 6 A HN 0.565 nan 8.150 nan 0.000 0.443 7 K N -1.313 119.142 120.400 0.093 0.000 2.057 7 K HA -0.164 4.157 4.320 0.001 0.000 0.207 7 K C 1.807 178.468 176.600 0.102 0.000 1.049 7 K CA 1.626 57.956 56.287 0.071 0.000 0.931 7 K CB -0.335 32.208 32.500 0.072 0.000 0.714 7 K HN 0.423 nan 8.250 nan 0.000 0.440 8 F N 2.180 122.166 119.950 0.060 0.000 2.102 8 F HA -0.167 4.360 4.527 0.001 0.000 0.298 8 F C 1.881 177.747 175.800 0.111 0.000 1.105 8 F CA 1.720 59.807 58.000 0.144 0.000 1.239 8 F CB 0.001 39.070 39.000 0.116 0.000 0.991 8 F HN 0.128 nan 8.300 nan 0.000 0.474 9 E N -0.062 120.275 120.200 0.228 0.000 2.077 9 E HA -0.267 4.084 4.350 0.001 0.000 0.193 9 E C 2.337 178.904 176.600 -0.054 0.000 0.989 9 E CA 1.194 57.650 56.400 0.094 0.000 0.800 9 E CB -0.265 29.517 29.700 0.136 0.000 0.746 9 E HN 0.405 nan 8.360 nan 0.000 0.452 10 R N 0.901 121.366 120.500 -0.058 0.000 2.066 10 R HA -0.157 4.184 4.340 0.001 0.000 0.232 10 R C 2.197 178.377 176.300 -0.199 0.000 1.131 10 R CA 1.509 57.551 56.100 -0.095 0.000 0.955 10 R CB 0.061 30.322 30.300 -0.065 0.000 0.851 10 R HN 0.192 nan 8.270 nan 0.000 0.432 11 Q N -1.319 118.285 119.800 -0.327 0.000 2.172 11 Q HA -0.112 4.229 4.340 0.001 0.000 0.200 11 Q C 0.966 176.454 176.000 -0.853 0.000 0.964 11 Q CA 0.981 56.405 55.803 -0.630 0.000 0.855 11 Q CB 0.299 28.508 28.738 -0.882 0.000 0.918 11 Q HN 0.618 nan 8.270 nan 0.000 0.444 12 H N -2.161 116.679 119.070 -0.384 0.000 3.360 12 H HA 0.247 4.803 4.556 0.001 0.000 0.262 12 H C 0.062 175.218 175.328 -0.287 0.000 1.149 12 H CA -0.062 55.733 56.048 -0.421 0.000 1.181 12 H CB 0.893 30.189 29.762 -0.777 0.000 1.564 12 H HN 0.092 nan 8.280 nan 0.000 0.565 13 M N 1.482 121.006 119.600 -0.126 0.000 2.180 13 M HA 0.198 4.679 4.480 0.001 0.000 0.350 13 M C -0.427 175.857 176.300 -0.026 0.000 1.125 13 M CA -0.143 55.137 55.300 -0.033 0.000 1.031 13 M CB 1.411 34.023 32.600 0.019 0.000 1.623 13 M HN -0.013 nan 8.290 nan 0.000 0.451 14 D N 1.746 122.140 120.400 -0.009 0.000 2.968 14 D HA 0.208 4.848 4.640 0.001 0.000 0.301 14 D C -0.823 175.479 176.300 0.003 0.000 1.226 14 D CA -0.016 53.978 54.000 -0.009 0.000 0.746 14 D CB 0.719 41.507 40.800 -0.019 0.000 1.278 14 D HN 0.387 nan 8.370 nan 0.000 0.544 15 S N -0.157 115.551 115.700 0.012 0.000 2.552 15 S HA 0.434 4.904 4.470 0.001 0.000 0.289 15 S C 1.589 176.197 174.600 0.013 0.000 1.304 15 S CA 0.419 58.629 58.200 0.017 0.000 1.063 15 S CB 1.041 64.255 63.200 0.023 0.000 0.848 15 S HN 0.670 nan 8.310 nan 0.000 0.499 16 G N 2.267 111.076 108.800 0.013 0.000 2.168 16 G HA2 -0.300 3.660 3.960 0.001 0.000 0.257 16 G HA3 -0.300 3.660 3.960 0.001 0.000 0.257 16 G C 0.197 175.102 174.900 0.009 0.000 0.997 16 G CA 0.423 45.531 45.100 0.012 0.000 0.708 16 G HN 0.734 nan 8.290 nan 0.000 0.520 17 N N 0.015 118.718 118.700 0.006 0.000 2.433 17 N HA 0.307 5.048 4.740 0.001 0.000 0.270 17 N C 0.797 176.306 175.510 -0.002 0.000 1.354 17 N CA 0.750 53.801 53.050 0.001 0.000 0.889 17 N CB 0.399 38.885 38.487 -0.002 0.000 1.285 17 N HN 0.609 nan 8.380 nan 0.000 0.503 18 S N -0.368 115.333 115.700 0.000 0.000 2.566 18 S HA 0.159 4.630 4.470 0.001 0.000 0.280 18 S C -1.385 173.210 174.600 -0.008 0.000 1.343 18 S CA -0.621 57.577 58.200 -0.003 0.000 1.036 18 S CB 0.902 64.103 63.200 0.001 0.000 0.866 18 S HN 0.072 nan 8.310 nan 0.000 0.526 19 P HA -0.013 nan 4.420 nan 0.000 0.224 19 P C 1.070 178.355 177.300 -0.024 0.000 1.142 19 P CA 0.948 64.035 63.100 -0.021 0.000 0.778 19 P CB -0.066 31.619 31.700 -0.025 0.000 0.764 20 S N -1.547 114.144 115.700 -0.016 0.000 2.461 20 S HA 0.020 4.491 4.470 0.001 0.000 0.228 20 S C 0.918 175.515 174.600 -0.006 0.000 1.005 20 S CA 0.202 58.394 58.200 -0.014 0.000 0.942 20 S CB -0.574 62.624 63.200 -0.005 0.000 0.776 20 S HN 0.179 nan 8.310 nan 0.000 0.514 21 S N 2.163 117.863 115.700 -0.001 0.000 2.542 21 S HA 0.014 4.485 4.470 0.001 0.000 0.287 21 S C 0.561 175.170 174.600 0.014 0.000 1.315 21 S CA -0.123 58.082 58.200 0.009 0.000 1.037 21 S CB 0.384 63.589 63.200 0.008 0.000 0.822 21 S HN 0.430 nan 8.310 nan 0.000 0.513 22 S N 0.982 116.700 115.700 0.029 0.000 2.592 22 S HA 0.443 4.913 4.470 0.001 0.000 0.256 22 S C 0.283 174.911 174.600 0.047 0.000 1.369 22 S CA 0.164 58.392 58.200 0.047 0.000 0.984 22 S CB 0.083 63.319 63.200 0.059 0.000 0.919 22 S HN 1.034 nan 8.310 nan 0.000 0.576 23 S N 0.904 116.647 115.700 0.072 0.000 2.703 23 S HA 0.417 4.888 4.470 0.001 0.000 0.273 23 S C -0.608 174.051 174.600 0.099 0.000 1.178 23 S CA -0.910 57.333 58.200 0.071 0.000 0.838 23 S CB 0.481 63.721 63.200 0.066 0.000 1.178 23 S HN 0.621 nan 8.310 nan 0.000 0.494 24 N N 0.000 118.751 118.700 0.085 0.000 2.314 24 N HA 0.140 4.881 4.740 0.001 0.000 0.200 24 N C 0.842 176.393 175.510 0.069 0.000 1.135 24 N CA 0.098 53.192 53.050 0.074 0.000 0.835 24 N CB -0.500 38.011 38.487 0.040 0.000 0.989 24 N HN 0.633 nan 8.380 nan 0.000 0.478 25 Y N 0.982 121.274 120.300 -0.014 0.000 2.081 25 Y HA -0.340 4.211 4.550 0.002 0.000 0.280 25 Y C 2.235 178.095 175.900 -0.067 0.000 1.163 25 Y CA 1.701 59.770 58.100 -0.052 0.000 1.135 25 Y CB -0.468 37.962 38.460 -0.051 0.000 0.970 25 Y HN 0.066 nan 8.280 nan 0.000 0.498 26 c N 1.113 119.731 118.600 0.031 0.000 2.429 26 c HA -0.197 4.373 4.570 0.001 0.000 0.277 26 c C 2.531 176.523 174.090 -0.163 0.000 1.262 26 c CA 1.383 57.659 56.329 -0.087 0.000 1.733 26 c CB -1.426 41.153 42.510 0.115 0.000 2.010 26 c HN 0.661 nan 8.230 nan 0.000 0.483 27 N N 0.615 119.315 118.700 0.000 0.000 2.104 27 N HA -0.135 4.606 4.740 0.001 0.000 0.190 27 N C 1.866 177.338 175.510 -0.063 0.000 1.024 27 N CA 1.285 54.365 53.050 0.051 0.000 0.853 27 N CB -0.478 38.059 38.487 0.083 0.000 1.008 27 N HN 0.580 nan 8.380 nan 0.000 0.424 28 Q N -0.120 119.595 119.800 -0.143 0.000 2.049 28 Q HA 0.071 4.412 4.340 0.001 0.000 0.198 28 Q C 2.000 177.838 176.000 -0.271 0.000 0.971 28 Q CA 0.859 56.554 55.803 -0.179 0.000 0.833 28 Q CB -0.218 28.410 28.738 -0.184 0.000 0.896 28 Q HN 0.372 nan 8.270 nan 0.000 0.434 29 M N -0.485 118.825 119.600 -0.484 0.000 2.156 29 M HA -0.006 4.475 4.480 0.001 0.000 0.264 29 M C 1.133 177.269 176.300 -0.274 0.000 1.067 29 M CA 0.662 55.612 55.300 -0.583 0.000 1.131 29 M CB -0.653 31.190 32.600 -1.262 0.000 1.368 29 M HN 0.149 nan 8.290 nan 0.000 0.416 34 N N 0.653 119.367 118.700 0.024 0.000 2.754 34 N HA -0.164 4.577 4.740 0.001 0.000 0.248 34 N C 0.189 175.726 175.510 0.045 0.000 1.093 34 N CA 0.813 53.884 53.050 0.035 0.000 0.699 34 N CB -1.107 37.398 38.487 0.030 0.000 1.016 34 N HN 0.332 nan 8.380 nan 0.000 0.552 35 L N -1.099 120.152 121.223 0.046 0.000 2.628 35 L HA 0.190 4.531 4.340 0.001 0.000 0.229 35 L C 1.276 178.209 176.870 0.104 0.000 1.137 35 L CA 0.959 55.828 54.840 0.048 0.000 0.909 35 L CB 0.002 42.064 42.059 0.005 0.000 1.137 35 L HN 0.386 nan 8.230 nan 0.000 0.470 36 T N -5.983 108.651 114.554 0.133 0.000 3.339 36 T HA 0.198 4.549 4.350 0.001 0.000 0.292 36 T C 1.213 176.068 174.700 0.259 0.000 1.012 36 T CA -0.520 61.711 62.100 0.219 0.000 0.937 36 T CB 0.346 69.347 68.868 0.222 0.000 1.164 36 T HN -0.177 nan 8.240 nan 0.000 0.509 37 K N 1.821 122.332 120.400 0.186 0.000 2.031 37 K HA 0.135 4.455 4.320 0.001 0.000 0.205 37 K C 1.488 178.237 176.600 0.248 0.000 1.049 37 K CA 0.990 57.389 56.287 0.187 0.000 0.939 37 K CB -0.111 32.449 32.500 0.100 0.000 0.717 37 K HN 0.398 nan 8.250 nan 0.000 0.438 38 D N -0.213 120.247 120.400 0.101 0.000 2.474 38 D HA 0.040 4.681 4.640 0.001 0.000 0.213 38 D C -0.164 175.812 176.300 -0.541 0.000 1.120 38 D CA 0.073 53.999 54.000 -0.123 0.000 0.836 38 D CB 1.197 41.939 40.800 -0.098 0.000 1.019 38 D HN 0.159 nan 8.370 nan 0.000 0.507 39 R N -0.966 119.378 120.500 -0.260 0.000 2.728 39 R HA 0.256 4.597 4.340 0.001 0.000 0.274 39 R C -1.579 174.810 176.300 0.148 0.000 1.032 39 R CA -0.607 55.337 56.100 -0.259 0.000 0.866 39 R CB 0.265 30.460 30.300 -0.173 0.000 1.263 39 R HN -0.171 nan 8.270 nan 0.000 0.475 40 c N 2.443 121.169 118.600 0.211 0.000 2.416 40 c HA 0.237 4.808 4.570 0.001 0.000 0.355 40 c C 0.676 174.891 174.090 0.209 0.000 1.211 40 c CA -0.311 56.166 56.329 0.247 0.000 1.699 40 c CB -0.632 41.957 42.510 0.131 0.000 2.310 40 c HN 0.681 nan 8.230 nan 0.000 0.539 41 K N 5.606 126.149 120.400 0.239 0.000 2.472 41 K HA 0.008 4.329 4.320 0.001 0.000 0.280 41 K C -1.155 175.595 176.600 0.251 0.000 1.028 41 K CA -0.632 55.754 56.287 0.165 0.000 1.045 41 K CB 0.804 33.361 32.500 0.095 0.000 0.902 41 K HN 0.374 nan 8.250 nan 0.000 0.478 42 P HA -0.116 nan 4.420 nan 0.000 0.216 42 P C -0.283 177.129 177.300 0.187 0.000 1.153 42 P CA 0.769 63.953 63.100 0.140 0.000 0.848 42 P CB 0.251 31.993 31.700 0.070 0.000 0.787 43 V N -0.939 119.053 119.914 0.131 0.000 2.932 43 V HA 0.531 4.651 4.120 0.001 0.000 0.307 43 V C -0.795 175.288 176.094 -0.018 0.000 1.147 43 V CA -0.624 61.727 62.300 0.084 0.000 0.951 43 V CB 2.077 33.932 31.823 0.054 0.000 1.031 43 V HN 0.005 nan 8.190 nan 0.000 0.426 44 N N 0.640 119.276 118.700 -0.107 0.000 2.484 44 N HA 0.679 5.419 4.740 0.001 0.000 0.269 44 N C -1.443 173.820 175.510 -0.412 0.000 1.237 44 N CA -0.242 52.622 53.050 -0.310 0.000 0.838 44 N CB 2.653 40.889 38.487 -0.418 0.000 1.593 44 N HN 0.668 nan 8.380 nan 0.000 0.485 45 T N 1.842 115.990 114.554 -0.677 0.000 2.848 45 T HA 0.536 4.887 4.350 0.001 0.000 0.285 45 T C -1.292 172.886 174.700 -0.868 0.000 0.995 45 T CA -0.208 61.479 62.100 -0.689 0.000 0.970 45 T CB 0.221 68.521 68.868 -0.947 0.000 0.976 45 T HN 0.253 nan 8.240 nan 0.000 0.441 46 F N 1.851 121.603 119.950 -0.330 0.000 2.450 46 F HA 0.632 5.160 4.527 0.001 0.000 0.332 46 F C 0.091 175.590 175.800 -0.502 0.000 1.093 46 F CA -0.896 56.911 58.000 -0.322 0.000 1.003 46 F CB 1.507 40.434 39.000 -0.122 0.000 1.151 46 F HN 0.169 nan 8.300 nan 0.000 0.474 47 V N 3.537 123.303 119.914 -0.246 0.000 2.435 47 V HA 0.226 4.346 4.120 0.001 0.000 0.290 47 V C 0.304 176.225 176.094 -0.288 0.000 1.030 47 V CA -0.667 61.473 62.300 -0.266 0.000 0.881 47 V CB 1.306 33.096 31.823 -0.054 0.000 0.983 47 V HN 0.755 nan 8.190 nan 0.000 0.445 48 H N 1.462 120.567 119.070 0.058 0.000 2.551 48 H HA 0.285 4.841 4.556 0.001 0.000 0.271 48 H C 0.445 175.789 175.328 0.027 0.000 0.984 48 H CA -0.196 55.874 56.048 0.035 0.000 1.164 48 H CB 0.665 30.426 29.762 -0.002 0.000 1.437 48 H HN 0.591 nan 8.280 nan 0.000 0.550 49 E N 1.571 121.830 120.200 0.097 0.000 2.342 49 E HA 0.111 4.462 4.350 0.001 0.000 0.257 49 E C 0.692 177.326 176.600 0.057 0.000 1.150 49 E CA -0.277 56.164 56.400 0.069 0.000 0.926 49 E CB 1.095 30.826 29.700 0.051 0.000 1.074 49 E HN 0.223 nan 8.360 nan 0.000 0.449 50 S N 0.226 115.953 115.700 0.045 0.000 2.576 50 S HA -0.021 4.450 4.470 0.001 0.000 0.272 50 S C 1.116 175.735 174.600 0.031 0.000 1.352 50 S CA -0.581 57.642 58.200 0.037 0.000 1.021 50 S CB 0.540 63.758 63.200 0.029 0.000 0.887 50 S HN 0.494 nan 8.310 nan 0.000 0.542 51 L N 1.946 123.185 121.223 0.027 0.000 2.093 51 L HA 0.089 4.430 4.340 0.001 0.000 0.208 51 L C 2.561 179.439 176.870 0.013 0.000 1.085 51 L CA 2.253 57.106 54.840 0.021 0.000 0.755 51 L CB -1.591 40.479 42.059 0.019 0.000 0.904 51 L HN 0.942 nan 8.230 nan 0.000 0.435 52 A N -0.683 122.145 122.820 0.014 0.000 1.883 52 A HA -0.236 4.084 4.320 0.001 0.000 0.217 52 A C 2.010 179.599 177.584 0.009 0.000 1.186 52 A CA 1.988 54.031 52.037 0.010 0.000 0.624 52 A CB -0.883 18.125 19.000 0.013 0.000 0.822 52 A HN 0.518 nan 8.150 nan 0.000 0.444 53 D N -0.522 119.888 120.400 0.016 0.000 2.178 53 D HA -0.075 4.566 4.640 0.001 0.000 0.201 53 D C 2.015 178.320 176.300 0.008 0.000 0.980 53 D CA 1.254 55.264 54.000 0.017 0.000 0.842 53 D CB -0.242 40.574 40.800 0.027 0.000 0.948 53 D HN 0.237 nan 8.370 nan 0.000 0.472 54 V N 0.600 120.519 119.914 0.009 0.000 2.379 54 V HA -0.192 3.929 4.120 0.001 0.000 0.245 54 V C 2.401 178.479 176.094 -0.026 0.000 1.044 54 V CA 1.321 63.623 62.300 0.003 0.000 1.036 54 V CB -0.446 31.389 31.823 0.020 0.000 0.664 54 V HN 0.165 nan 8.190 nan 0.000 0.453 55 Q N -0.077 119.707 119.800 -0.027 0.000 2.170 55 Q HA -0.168 4.172 4.340 0.001 0.000 0.203 55 Q C 2.342 178.301 176.000 -0.068 0.000 0.976 55 Q CA 1.629 57.401 55.803 -0.050 0.000 0.858 55 Q CB -0.367 28.353 28.738 -0.029 0.000 0.907 55 Q HN 0.680 nan 8.270 nan 0.000 0.433 56 A N 0.177 122.969 122.820 -0.047 0.000 2.067 56 A HA -0.104 4.217 4.320 0.001 0.000 0.219 56 A C 2.223 179.745 177.584 -0.103 0.000 1.158 56 A CA 0.885 52.890 52.037 -0.052 0.000 0.661 56 A CB -0.402 18.590 19.000 -0.014 0.000 0.801 56 A HN 0.212 nan 8.150 nan 0.000 0.452 57 V N -0.750 119.099 119.914 -0.108 0.000 2.469 57 V HA -0.329 3.792 4.120 0.001 0.000 0.251 57 V C 2.412 178.373 176.094 -0.221 0.000 1.064 57 V CA 1.914 64.130 62.300 -0.140 0.000 1.066 57 V CB -1.154 30.619 31.823 -0.083 0.000 0.667 57 V HN 0.713 nan 8.190 nan 0.000 0.461 58 c N 0.699 119.116 118.600 -0.305 0.000 2.413 58 c HA -0.059 4.511 4.570 0.001 0.000 0.292 58 c C 2.017 175.614 174.090 -0.822 0.000 1.435 58 c CA 1.173 57.097 56.329 -0.675 0.000 1.791 58 c CB -1.543 40.676 42.510 -0.486 0.000 1.784 58 c HN 0.667 nan 8.230 nan 0.000 0.548 59 S N -1.262 114.209 115.700 -0.382 0.000 2.809 59 S HA 0.229 4.700 4.470 0.001 0.000 0.248 59 S C 0.221 174.744 174.600 -0.128 0.000 1.071 59 S CA -0.411 57.653 58.200 -0.226 0.000 1.059 59 S CB 0.123 63.269 63.200 -0.090 0.000 0.923 59 S HN 0.670 nan 8.310 nan 0.000 0.516 60 Q N 1.697 121.369 119.800 -0.214 0.000 3.082 60 Q HA 0.367 4.707 4.340 0.001 0.000 0.213 60 Q C -0.079 175.768 176.000 -0.256 0.000 1.170 60 Q CA -0.643 54.851 55.803 -0.514 0.000 0.316 60 Q CB 0.284 28.483 28.738 -0.899 0.000 5.820 60 Q HN 0.221 nan 8.270 nan 0.000 0.315 61 K N 2.279 122.478 120.400 -0.335 0.000 2.284 61 K HA 0.106 4.427 4.320 0.001 0.000 0.287 61 K C -0.724 175.890 176.600 0.024 0.000 1.081 61 K CA 0.045 56.326 56.287 -0.010 0.000 0.910 61 K CB 0.216 32.728 32.500 0.020 0.000 1.088 61 K HN 0.327 nan 8.250 nan 0.000 0.478 62 N N 3.707 122.411 118.700 0.008 0.000 2.470 62 N HA 0.149 4.890 4.740 0.001 0.000 0.268 62 N C -0.785 174.594 175.510 -0.218 0.000 1.136 62 N CA -0.489 52.398 53.050 -0.273 0.000 0.961 62 N CB 0.745 39.144 38.487 -0.147 0.000 1.067 62 N HN 0.353 nan 8.380 nan 0.000 0.468 63 V N 0.226 119.963 119.914 -0.295 0.000 3.181 63 V HA 0.799 4.920 4.120 0.001 0.000 0.308 63 V C -0.387 175.601 176.094 -0.178 0.000 1.214 63 V CA -1.207 60.986 62.300 -0.178 0.000 1.053 63 V CB 0.961 32.705 31.823 -0.133 0.000 1.069 63 V HN 0.668 nan 8.190 nan 0.000 0.441 64 A N 0.581 123.332 122.820 -0.114 0.000 2.388 64 A HA 0.612 4.933 4.320 0.001 0.000 0.257 64 A C 0.407 177.942 177.584 -0.082 0.000 1.095 64 A CA -0.077 51.906 52.037 -0.091 0.000 0.791 64 A CB -0.062 18.902 19.000 -0.060 0.000 1.029 64 A HN 1.211 nan 8.150 nan 0.000 0.489 65 c N 1.386 119.946 118.600 -0.066 0.000 2.580 65 c HA 0.220 4.790 4.570 0.001 0.000 0.371 65 c C 2.092 176.170 174.090 -0.020 0.000 1.308 65 c CA -0.499 55.808 56.329 -0.037 0.000 2.428 65 c CB 0.424 42.926 42.510 -0.013 0.000 2.529 65 c HN 1.052 nan 8.230 nan 0.000 0.657 66 K N 1.461 121.863 120.400 0.002 0.000 2.103 66 K HA -0.164 4.157 4.320 0.001 0.000 0.207 66 K C 1.371 177.972 176.600 0.002 0.000 1.048 66 K CA 1.931 58.223 56.287 0.008 0.000 0.930 66 K CB -0.207 32.313 32.500 0.033 0.000 0.716 66 K HN 0.771 nan 8.250 nan 0.000 0.444 67 N N -0.363 118.336 118.700 -0.001 0.000 2.434 67 N HA -0.006 4.735 4.740 0.001 0.000 0.196 67 N C 0.879 176.378 175.510 -0.018 0.000 1.183 67 N CA 0.970 54.011 53.050 -0.015 0.000 0.849 67 N CB 0.459 38.927 38.487 -0.032 0.000 0.992 67 N HN 0.273 nan 8.380 nan 0.000 0.460 68 G N -0.985 107.804 108.800 -0.019 0.000 2.225 68 G HA2 -0.321 3.640 3.960 0.001 0.000 0.254 68 G HA3 -0.321 3.640 3.960 0.001 0.000 0.254 68 G C -0.087 174.798 174.900 -0.026 0.000 0.988 68 G CA 0.214 45.301 45.100 -0.022 0.000 0.625 68 G HN 0.516 nan 8.290 nan 0.000 0.527 69 Q N 0.207 119.991 119.800 -0.026 0.000 2.492 69 Q HA 0.468 4.809 4.340 0.001 0.000 0.238 69 Q C 1.343 177.319 176.000 -0.040 0.000 1.045 69 Q CA 0.858 56.646 55.803 -0.025 0.000 0.934 69 Q CB 0.533 29.259 28.738 -0.019 0.000 1.276 69 Q HN 0.512 nan 8.270 nan 0.000 0.521 70 T N -2.271 112.259 114.554 -0.039 0.000 3.266 70 T HA 0.094 4.444 4.350 0.001 0.000 0.278 70 T C 0.125 174.764 174.700 -0.102 0.000 1.010 70 T CA -0.571 61.484 62.100 -0.076 0.000 0.909 70 T CB -0.189 68.642 68.868 -0.061 0.000 1.122 70 T HN 0.605 nan 8.240 nan 0.000 0.536 71 N N 0.596 119.267 118.700 -0.048 0.000 2.451 71 N HA 0.192 4.933 4.740 0.001 0.000 0.264 71 N C -0.472 175.010 175.510 -0.046 0.000 1.167 71 N CA -0.422 52.650 53.050 0.036 0.000 0.898 71 N CB -0.627 37.967 38.487 0.179 0.000 1.176 71 N HN 0.287 nan 8.380 nan 0.000 0.507 72 c N 0.480 118.898 118.600 -0.305 0.000 2.454 72 c HA 0.630 5.201 4.570 0.001 0.000 0.336 72 c C -0.831 172.869 174.090 -0.651 0.000 1.189 72 c CA -0.421 55.757 56.329 -0.252 0.000 1.877 72 c CB 0.097 42.513 42.510 -0.158 0.000 2.348 72 c HN 0.439 nan 8.230 nan 0.000 0.508 73 Y N 0.717 120.961 120.300 -0.093 0.000 2.492 73 Y HA 0.504 5.054 4.550 0.001 0.000 0.346 73 Y C -0.118 175.698 175.900 -0.140 0.000 0.997 73 Y CA -0.533 57.502 58.100 -0.107 0.000 1.025 73 Y CB 1.221 39.617 38.460 -0.107 0.000 1.263 73 Y HN 0.630 nan 8.280 nan 0.000 0.454 74 Q N 2.082 121.870 119.800 -0.020 0.000 2.282 74 Q HA 0.554 4.894 4.340 0.001 0.000 0.260 74 Q C -0.674 175.294 176.000 -0.053 0.000 0.964 74 Q CA -0.903 54.873 55.803 -0.045 0.000 0.880 74 Q CB 1.389 30.091 28.738 -0.061 0.000 1.286 74 Q HN 0.801 nan 8.270 nan 0.000 0.445 75 S N 3.145 118.849 115.700 0.008 0.000 2.560 75 S HA 0.033 4.504 4.470 0.001 0.000 0.284 75 S C 0.389 175.104 174.600 0.193 0.000 1.327 75 S CA -0.372 57.843 58.200 0.025 0.000 1.055 75 S CB 0.316 63.557 63.200 0.070 0.000 0.868 75 S HN 0.674 nan 8.310 nan 0.000 0.506 76 Y N 2.077 122.471 120.300 0.157 0.000 2.242 76 Y HA 0.045 4.597 4.550 0.003 0.000 0.291 76 Y C 1.604 177.654 175.900 0.249 0.000 1.137 76 Y CA 0.292 58.485 58.100 0.155 0.000 1.181 76 Y CB -0.671 37.843 38.460 0.090 0.000 0.989 76 Y HN 0.594 nan 8.280 nan 0.000 0.527 77 S N -0.673 115.221 115.700 0.322 0.000 2.690 77 S HA 0.389 4.859 4.470 0.001 0.000 0.291 77 S C 0.169 174.685 174.600 -0.141 0.000 1.138 77 S CA -0.728 57.550 58.200 0.130 0.000 1.013 77 S CB 1.410 64.661 63.200 0.084 0.000 1.053 77 S HN 0.272 nan 8.310 nan 0.000 0.539 78 T N -0.021 114.315 114.554 -0.362 0.000 2.899 78 T HA 0.607 4.958 4.350 0.001 0.000 0.295 78 T C -0.214 174.393 174.700 -0.154 0.000 1.033 78 T CA -0.516 61.308 62.100 -0.460 0.000 1.084 78 T CB 0.019 68.682 68.868 -0.342 0.000 0.979 78 T HN 0.471 nan 8.240 nan 0.000 0.532 79 M N 1.826 121.374 119.600 -0.087 0.000 2.602 79 M HA 0.397 4.877 4.480 0.001 0.000 0.312 79 M C 0.224 176.537 176.300 0.022 0.000 1.181 79 M CA -0.961 54.335 55.300 -0.007 0.000 0.910 79 M CB 2.502 35.118 32.600 0.026 0.000 1.723 79 M HN 0.759 nan 8.290 nan 0.000 0.459 80 S N 1.839 117.572 115.700 0.055 0.000 2.481 80 S HA 0.610 5.081 4.470 0.001 0.000 0.276 80 S C -0.812 173.892 174.600 0.173 0.000 1.247 80 S CA -0.158 58.105 58.200 0.106 0.000 1.053 80 S CB -0.190 63.078 63.200 0.114 0.000 0.925 80 S HN 0.494 nan 8.310 nan 0.000 0.491 81 I N 3.031 123.703 120.570 0.170 0.000 3.195 81 I HA 0.426 4.597 4.170 0.001 0.000 0.313 81 I C -0.633 175.566 176.117 0.137 0.000 1.237 81 I CA -0.455 60.883 61.300 0.064 0.000 0.963 81 I CB 2.806 40.817 38.000 0.018 0.000 1.278 81 I HN 0.478 nan 8.210 nan 0.000 0.460 82 T N 1.454 116.061 114.554 0.089 0.000 2.937 82 T HA 0.349 4.700 4.350 0.001 0.000 0.297 82 T C -1.476 173.292 174.700 0.113 0.000 0.991 82 T CA -0.626 61.570 62.100 0.160 0.000 0.990 82 T CB 1.119 70.146 68.868 0.266 0.000 0.991 82 T HN 0.290 nan 8.240 nan 0.000 0.440 83 D N 1.771 122.219 120.400 0.079 0.000 2.225 83 D HA 0.394 5.035 4.640 0.001 0.000 0.248 83 D C -0.454 175.911 176.300 0.108 0.000 1.096 83 D CA -0.266 53.761 54.000 0.045 0.000 0.863 83 D CB 1.015 41.839 40.800 0.040 0.000 1.156 83 D HN 0.482 nan 8.370 nan 0.000 0.450 84 c N 3.966 122.617 118.600 0.083 0.000 2.298 84 c HA 0.520 5.091 4.570 0.001 0.000 0.323 84 c C 0.037 174.247 174.090 0.199 0.000 1.284 84 c CA -0.882 55.528 56.329 0.135 0.000 1.577 84 c CB 0.162 42.686 42.510 0.023 0.000 2.249 84 c HN 0.347 nan 8.230 nan 0.000 0.497 85 R N 2.188 122.864 120.500 0.294 0.000 2.686 85 R HA 0.418 4.759 4.340 0.001 0.000 0.286 85 R C -0.517 175.928 176.300 0.241 0.000 0.969 85 R CA -0.525 55.730 56.100 0.259 0.000 0.898 85 R CB 1.589 31.969 30.300 0.132 0.000 1.183 85 R HN 0.745 nan 8.270 nan 0.000 0.456 86 E N 1.650 121.879 120.200 0.048 0.000 2.413 86 E HA 0.021 4.372 4.350 0.001 0.000 0.263 86 E C 0.325 176.849 176.600 -0.127 0.000 1.015 86 E CA 0.391 56.623 56.400 -0.279 0.000 0.916 86 E CB 0.869 30.410 29.700 -0.265 0.000 0.947 86 E HN 0.544 nan 8.360 nan 0.000 0.440 87 T N -0.689 113.774 114.554 -0.150 0.000 2.849 87 T HA 0.296 4.646 4.350 0.001 0.000 0.276 87 T C 1.365 176.027 174.700 -0.063 0.000 0.971 87 T CA -0.367 61.696 62.100 -0.063 0.000 0.949 87 T CB 1.368 70.213 68.868 -0.038 0.000 1.093 87 T HN 0.455 nan 8.240 nan 0.000 0.545 88 G N 0.220 109.000 108.800 -0.033 0.000 2.450 88 G HA2 -0.199 3.761 3.960 0.001 0.000 0.220 88 G HA3 -0.199 3.761 3.960 0.001 0.000 0.220 88 G C 1.641 176.521 174.900 -0.034 0.000 1.130 88 G CA 1.049 46.132 45.100 -0.027 0.000 0.760 88 G HN 0.986 nan 8.290 nan 0.000 0.557 89 S N -0.574 115.102 115.700 -0.039 0.000 2.593 89 S HA 0.238 4.709 4.470 0.001 0.000 0.217 89 S C 1.098 175.665 174.600 -0.056 0.000 0.966 89 S CA 0.458 58.635 58.200 -0.038 0.000 0.914 89 S CB -0.133 63.050 63.200 -0.030 0.000 0.776 89 S HN 0.099 nan 8.310 nan 0.000 0.523 90 S N 2.145 117.793 115.700 -0.086 0.000 2.488 90 S HA 0.362 4.832 4.470 0.001 0.000 0.278 90 S C -0.502 174.060 174.600 -0.063 0.000 1.259 90 S CA -0.348 57.782 58.200 -0.117 0.000 1.061 90 S CB 0.125 63.192 63.200 -0.222 0.000 0.910 90 S HN 0.624 nan 8.310 nan 0.000 0.491 91 K N 4.648 125.027 120.400 -0.035 0.000 2.651 91 K HA 0.098 4.419 4.320 0.001 0.000 0.259 91 K C -1.544 175.084 176.600 0.048 0.000 1.017 91 K CA -0.632 55.664 56.287 0.015 0.000 0.897 91 K CB 0.713 33.217 32.500 0.006 0.000 1.262 91 K HN 0.667 nan 8.250 nan 0.000 0.460 92 Y N 5.761 126.047 120.300 -0.023 0.000 2.712 92 Y HA 0.026 4.577 4.550 0.001 0.000 0.333 92 Y C -1.362 174.535 175.900 -0.005 0.000 1.225 92 Y CA -0.456 57.640 58.100 -0.008 0.000 1.499 92 Y CB 0.881 39.341 38.460 0.001 0.000 1.288 92 Y HN 0.491 nan 8.280 nan 0.000 0.575 93 P HA 0.057 nan 4.420 nan 0.000 0.255 93 P C -1.318 175.694 177.300 -0.480 0.000 1.357 93 P CA 0.367 62.812 63.100 -1.090 0.000 0.839 93 P CB -0.156 31.000 31.700 -0.907 0.000 1.356 94 N N -0.060 118.505 118.700 -0.225 0.000 2.936 94 N HA 0.191 4.931 4.740 0.001 0.000 0.243 94 N C -0.427 175.037 175.510 -0.077 0.000 1.149 94 N CA -0.431 52.545 53.050 -0.123 0.000 0.914 94 N CB 0.227 38.664 38.487 -0.082 0.000 1.179 94 N HN 0.057 nan 8.380 nan 0.000 0.502 95 c N 1.356 119.926 118.600 -0.050 0.000 2.604 95 c HA 0.810 5.381 4.570 0.001 0.000 0.396 95 c C 0.850 174.889 174.090 -0.086 0.000 1.282 95 c CA -0.550 55.744 56.329 -0.059 0.000 2.292 95 c CB -0.297 42.271 42.510 0.097 0.000 2.633 95 c HN 0.677 nan 8.230 nan 0.000 0.620 96 A N 1.654 124.304 122.820 -0.283 0.000 2.517 96 A HA 0.795 5.116 4.320 0.001 0.000 0.297 96 A C -1.666 175.709 177.584 -0.348 0.000 1.050 96 A CA -0.399 51.550 52.037 -0.147 0.000 0.694 96 A CB 0.791 19.744 19.000 -0.079 0.000 1.277 96 A HN 0.790 nan 8.150 nan 0.000 0.400 97 Y N 0.428 120.748 120.300 0.033 0.000 2.545 97 Y HA 0.618 5.168 4.550 0.001 0.000 0.348 97 Y C 0.153 176.084 175.900 0.052 0.000 1.002 97 Y CA -0.731 57.397 58.100 0.046 0.000 1.039 97 Y CB 2.324 40.820 38.460 0.061 0.000 1.271 97 Y HN 0.748 nan 8.280 nan 0.000 0.467 98 K N 0.752 121.283 120.400 0.218 0.000 2.159 98 K HA 0.563 4.884 4.320 0.001 0.000 0.266 98 K C -1.166 175.542 176.600 0.180 0.000 0.975 98 K CA -0.381 55.998 56.287 0.152 0.000 0.865 98 K CB 1.128 33.689 32.500 0.102 0.000 1.087 98 K HN 0.670 nan 8.250 nan 0.000 0.446 99 T N 3.044 117.691 114.554 0.155 0.000 2.749 99 T HA 0.253 4.603 4.350 0.001 0.000 0.287 99 T C -0.807 173.955 174.700 0.103 0.000 0.970 99 T CA -0.620 61.578 62.100 0.164 0.000 0.980 99 T CB 1.032 70.010 68.868 0.182 0.000 0.924 99 T HN 0.718 nan 8.240 nan 0.000 0.456 100 T N 1.847 116.458 114.554 0.094 0.000 2.840 100 T HA 0.491 4.842 4.350 0.001 0.000 0.287 100 T C -0.358 174.370 174.700 0.046 0.000 0.991 100 T CA -1.068 61.067 62.100 0.059 0.000 0.964 100 T CB 0.989 69.891 68.868 0.058 0.000 0.954 100 T HN 0.483 nan 8.240 nan 0.000 0.438 101 Q N 1.774 121.583 119.800 0.017 0.000 2.368 101 Q HA 0.720 5.061 4.340 0.001 0.000 0.237 101 Q C -0.165 175.848 176.000 0.022 0.000 0.987 101 Q CA -0.822 54.984 55.803 0.005 0.000 0.896 101 Q CB 1.298 30.014 28.738 -0.037 0.000 1.241 101 Q HN 1.068 nan 8.270 nan 0.000 0.485 102 A N 1.612 124.452 122.820 0.033 0.000 2.566 102 A HA 0.603 4.924 4.320 0.001 0.000 0.290 102 A C -1.661 175.943 177.584 0.034 0.000 1.071 102 A CA -0.919 51.138 52.037 0.033 0.000 0.658 102 A CB 1.384 20.410 19.000 0.042 0.000 1.285 102 A HN 0.768 nan 8.150 nan 0.000 0.427 103 N N 0.282 118.995 118.700 0.021 0.000 2.607 103 N HA 0.507 5.248 4.740 0.001 0.000 0.271 103 N C -1.200 174.299 175.510 -0.018 0.000 1.142 103 N CA -0.392 52.659 53.050 0.002 0.000 0.810 103 N CB 1.610 40.091 38.487 -0.010 0.000 1.306 103 N HN 0.595 nan 8.380 nan 0.000 0.536 104 K N 0.342 120.732 120.400 -0.017 0.000 2.439 104 K HA 0.465 4.786 4.320 0.001 0.000 0.260 104 K C -1.156 175.398 176.600 -0.076 0.000 1.032 104 K CA -0.929 55.346 56.287 -0.020 0.000 0.882 104 K CB 1.377 33.918 32.500 0.069 0.000 1.420 104 K HN 0.348 nan 8.250 nan 0.000 0.455 105 H N 0.266 119.363 119.070 0.045 0.000 2.582 105 H HA 0.304 4.860 4.556 0.000 0.000 0.345 105 H C -0.304 175.030 175.328 0.009 0.000 1.104 105 H CA -0.027 56.039 56.048 0.029 0.000 1.390 105 H CB 0.509 30.284 29.762 0.021 0.000 1.461 105 H HN 0.231 nan 8.280 nan 0.000 0.551 106 I N 3.364 123.987 120.570 0.088 0.000 2.577 106 I HA 0.301 4.471 4.170 0.001 0.000 0.305 106 I C -0.196 175.819 176.117 -0.170 0.000 0.986 106 I CA -0.495 60.776 61.300 -0.049 0.000 1.189 106 I CB 1.393 39.396 38.000 0.005 0.000 1.355 106 I HN 0.378 nan 8.210 nan 0.000 0.476 107 I N 5.480 125.811 120.570 -0.399 0.000 2.447 107 I HA 0.422 4.593 4.170 0.001 0.000 0.287 107 I C -0.713 175.101 176.117 -0.504 0.000 1.023 107 I CA -0.800 60.305 61.300 -0.324 0.000 1.083 107 I CB 1.832 39.687 38.000 -0.243 0.000 1.245 107 I HN 0.254 nan 8.210 nan 0.000 0.434 108 V N 2.492 122.231 119.914 -0.292 0.000 2.914 108 V HA 0.924 5.045 4.120 0.001 0.000 0.314 108 V C -0.074 175.979 176.094 -0.070 0.000 1.084 108 V CA -0.783 61.366 62.300 -0.251 0.000 0.963 108 V CB 1.709 33.431 31.823 -0.169 0.000 1.025 108 V HN 0.747 nan 8.190 nan 0.000 0.432 109 A N 1.556 124.367 122.820 -0.015 0.000 2.310 109 A HA 0.801 5.121 4.320 0.001 0.000 0.299 109 A C -0.162 177.417 177.584 -0.008 0.000 1.147 109 A CA -0.308 51.761 52.037 0.054 0.000 0.818 109 A CB 0.532 19.612 19.000 0.134 0.000 1.096 109 A HN 1.196 nan 8.150 nan 0.000 0.495 110 c N 1.240 119.801 118.600 -0.064 0.000 2.712 110 c HA 0.891 5.462 4.570 0.001 0.000 0.308 110 c C -0.257 173.567 174.090 -0.443 0.000 1.201 110 c CA -0.486 55.607 56.329 -0.395 0.000 1.554 110 c CB 1.201 43.200 42.510 -0.852 0.000 2.117 110 c HN 1.044 nan 8.230 nan 0.000 0.480 111 E N 0.861 120.825 120.200 -0.394 0.000 2.439 111 E HA 0.641 4.992 4.350 0.001 0.000 0.279 111 E C -0.290 176.352 176.600 0.069 0.000 1.077 111 E CA -0.286 56.112 56.400 -0.003 0.000 0.849 111 E CB 1.184 30.922 29.700 0.063 0.000 1.408 111 E HN 1.706 nan 8.360 nan 0.000 0.457 112 G N 0.565 109.483 108.800 0.198 0.000 2.728 112 G HA2 -0.152 3.809 3.960 0.001 0.000 0.294 112 G HA3 -0.152 3.809 3.960 0.001 0.000 0.294 112 G C -1.188 173.821 174.900 0.183 0.000 1.342 112 G CA -0.254 44.929 45.100 0.139 0.000 0.866 112 G HN 0.742 nan 8.290 nan 0.000 0.534 113 N N 1.299 120.060 118.700 0.101 0.000 2.504 113 N HA 0.625 5.365 4.740 0.001 0.000 0.280 113 N C -1.646 173.895 175.510 0.052 0.000 1.052 113 N CA -0.990 52.108 53.050 0.079 0.000 0.887 113 N CB 1.478 39.993 38.487 0.048 0.000 1.323 113 N HN 0.734 nan 8.380 nan 0.000 0.509 114 P HA -0.035 nan 4.420 nan 0.000 0.269 114 P C -1.180 176.190 177.300 0.117 0.000 1.217 114 P CA 0.012 63.153 63.100 0.068 0.000 0.783 114 P CB 0.509 32.232 31.700 0.039 0.000 0.898 115 Y N 1.990 122.269 120.300 -0.034 0.000 2.504 115 Y HA 0.367 4.917 4.550 0.001 0.000 0.351 115 Y C 0.194 176.056 175.900 -0.063 0.000 0.988 115 Y CA -0.515 57.556 58.100 -0.048 0.000 1.239 115 Y CB -0.081 38.336 38.460 -0.073 0.000 1.128 115 Y HN 0.258 nan 8.280 nan 0.000 0.525 116 V N 3.970 123.761 119.914 -0.204 0.000 3.160 116 V HA 0.777 4.897 4.120 0.001 0.000 0.310 116 V C -2.974 172.980 176.094 -0.235 0.000 1.181 116 V CA -3.283 58.906 62.300 -0.186 0.000 1.047 116 V CB 1.988 33.767 31.823 -0.073 0.000 1.068 116 V HN 0.456 nan 8.190 nan 0.000 0.441 117 P HA 0.348 nan 4.420 nan 0.000 0.271 117 P C 0.344 177.613 177.300 -0.051 0.000 1.216 117 P CA 0.357 63.394 63.100 -0.105 0.000 0.776 117 P CB 1.029 32.696 31.700 -0.054 0.000 0.881 118 V N -1.575 118.330 119.914 -0.015 0.000 3.411 118 V HA 0.387 4.508 4.120 0.001 0.000 0.287 118 V C -0.181 175.982 176.094 0.114 0.000 1.543 118 V CA 0.266 62.583 62.300 0.029 0.000 1.028 118 V CB -0.676 31.153 31.823 0.011 0.000 0.840 118 V HN 0.557 nan 8.190 nan 0.000 0.435 119 H N 0.002 119.065 119.070 -0.012 0.000 3.029 119 H HA 0.596 5.152 4.556 0.001 0.000 0.358 119 H C -1.961 173.382 175.328 0.024 0.000 1.129 119 H CA -1.133 54.923 56.048 0.013 0.000 1.230 119 H CB 1.955 31.711 29.762 -0.009 0.000 1.827 119 H HN 0.169 nan 8.280 nan 0.000 0.530 120 F N 4.509 124.132 119.950 -0.546 0.000 2.371 120 F HA 0.218 4.745 4.527 0.001 0.000 0.363 120 F C 0.536 175.873 175.800 -0.773 0.000 1.122 120 F CA -0.187 57.532 58.000 -0.469 0.000 1.129 120 F CB 0.812 39.626 39.000 -0.311 0.000 1.173 120 F HN 0.741 nan 8.300 nan 0.000 0.489 121 D N 3.557 123.477 120.400 -0.801 0.000 2.262 121 D HA 0.360 5.001 4.640 0.001 0.000 0.212 121 D C -0.098 176.045 176.300 -0.261 0.000 0.964 121 D CA 1.143 54.876 54.000 -0.445 0.000 0.875 121 D CB 0.499 41.175 40.800 -0.207 0.000 0.996 121 D HN 0.593 nan 8.370 nan 0.000 0.497 122 A N -1.193 121.357 122.820 -0.450 0.000 2.490 122 A HA 0.557 4.878 4.320 0.001 0.000 0.292 122 A C -1.346 176.154 177.584 -0.141 0.000 1.047 122 A CA -0.237 51.720 52.037 -0.134 0.000 0.632 122 A CB 0.515 19.472 19.000 -0.071 0.000 1.323 122 A HN 0.156 nan 8.150 nan 0.000 0.448 123 S N -0.646 115.100 115.700 0.076 0.000 2.542 123 S HA 0.905 5.376 4.470 0.001 0.000 0.293 123 S C -0.683 173.962 174.600 0.076 0.000 1.089 123 S CA -0.459 57.806 58.200 0.107 0.000 0.961 123 S CB 1.517 64.845 63.200 0.213 0.000 1.062 123 S HN 1.687 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.970 119.914 0.094 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.356 62.300 0.094 0.000 1.235 124 V CB 0.000 31.857 31.823 0.056 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556