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 1eyv_1_A DATA FIRST_RESID 9 DATA SEQUENCE GRHQARKRAV ALLFEAEVRG ISAAEVVDTR AALAEAKPDI ARLHPYTAAV DATA SEQUENCE ARGVSEHAAH IDDLITAHLR GWTLDRLPAV DRAILRVSVW ELLHAADVPE DATA SEQUENCE PVVVDEAVQL AKELSTDDSP GFVNGVLGQV M 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.857 174.900 -0.071 0.000 0.946 9 G CA 0.000 45.133 45.100 0.055 0.000 0.502 10 R N -0.232 120.213 120.500 -0.092 0.000 2.148 10 R HA -0.009 4.331 4.340 -0.000 0.000 0.227 10 R C 1.991 178.271 176.300 -0.034 0.000 1.103 10 R CA 1.361 57.362 56.100 -0.164 0.000 0.983 10 R CB -0.223 29.939 30.300 -0.231 0.000 0.874 10 R HN 0.500 nan 8.270 nan 0.000 0.451 11 H N 0.879 119.922 119.070 -0.045 0.000 2.319 11 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 11 H C 2.149 177.468 175.328 -0.015 0.000 1.092 11 H CA 2.089 58.130 56.048 -0.011 0.000 1.302 11 H CB 0.054 29.813 29.762 -0.005 0.000 1.373 11 H HN -0.003 nan 8.280 nan 0.000 0.497 12 Q N 0.301 120.083 119.800 -0.031 0.000 2.170 12 Q HA -0.030 4.309 4.340 -0.000 0.000 0.203 12 Q C 2.302 178.233 176.000 -0.116 0.000 0.976 12 Q CA 1.615 57.375 55.803 -0.072 0.000 0.858 12 Q CB -0.611 28.131 28.738 0.007 0.000 0.907 12 Q HN 0.559 nan 8.270 nan 0.000 0.433 13 A N 0.415 123.135 122.820 -0.166 0.000 1.933 13 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 13 A C 2.074 179.607 177.584 -0.084 0.000 1.175 13 A CA 1.549 53.480 52.037 -0.177 0.000 0.628 13 A CB -0.437 18.299 19.000 -0.440 0.000 0.814 13 A HN 0.420 nan 8.150 nan 0.000 0.444 14 R N -0.422 120.035 120.500 -0.072 0.000 2.075 14 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 14 R C 2.224 178.445 176.300 -0.131 0.000 1.126 14 R CA 1.381 57.442 56.100 -0.066 0.000 0.963 14 R CB -0.270 30.004 30.300 -0.043 0.000 0.858 14 R HN 0.442 nan 8.270 nan 0.000 0.435 15 K N 0.282 120.552 120.400 -0.216 0.000 2.063 15 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 15 K C 2.160 178.703 176.600 -0.096 0.000 1.048 15 K CA 1.073 57.259 56.287 -0.168 0.000 0.928 15 K CB 0.019 32.411 32.500 -0.179 0.000 0.713 15 K HN 0.062 nan 8.250 nan 0.000 0.442 16 R N 0.066 120.517 120.500 -0.080 0.000 2.115 16 R HA -0.054 4.285 4.340 -0.000 0.000 0.230 16 R C 2.184 178.454 176.300 -0.050 0.000 1.111 16 R CA 1.139 57.209 56.100 -0.051 0.000 0.976 16 R CB -0.545 29.737 30.300 -0.030 0.000 0.870 16 R HN 0.206 nan 8.270 nan 0.000 0.445 17 A N 0.639 123.419 122.820 -0.067 0.000 1.898 17 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 17 A C 2.462 180.019 177.584 -0.045 0.000 1.181 17 A CA 1.316 53.307 52.037 -0.078 0.000 0.620 17 A CB -0.508 18.418 19.000 -0.124 0.000 0.819 17 A HN 0.084 nan 8.150 nan 0.000 0.442 18 V N -0.054 119.839 119.914 -0.035 0.000 2.287 18 V HA -0.277 3.842 4.120 -0.000 0.000 0.248 18 V C 3.066 179.175 176.094 0.026 0.000 1.053 18 V CA 2.024 64.325 62.300 0.003 0.000 1.027 18 V CB -1.233 30.585 31.823 -0.009 0.000 0.646 18 V HN 0.615 nan 8.190 nan 0.000 0.447 19 A N -0.597 122.214 122.820 -0.015 0.000 1.933 19 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 19 A C 2.257 179.871 177.584 0.052 0.000 1.175 19 A CA 2.084 54.113 52.037 -0.013 0.000 0.628 19 A CB -0.537 18.430 19.000 -0.056 0.000 0.814 19 A HN 0.511 nan 8.150 nan 0.000 0.444 20 L N -1.126 120.110 121.223 0.021 0.000 2.056 20 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 20 L C 2.311 179.203 176.870 0.038 0.000 1.078 20 L CA 1.195 56.047 54.840 0.019 0.000 0.749 20 L CB -0.214 41.833 42.059 -0.020 0.000 0.901 20 L HN 0.319 nan 8.230 nan 0.000 0.433 21 L N -0.985 120.259 121.223 0.035 0.000 2.083 21 L HA -0.240 4.099 4.340 -0.000 0.000 0.209 21 L C 2.212 179.134 176.870 0.087 0.000 1.083 21 L CA 1.885 56.746 54.840 0.037 0.000 0.752 21 L CB -0.870 41.206 42.059 0.028 0.000 0.899 21 L HN 0.267 nan 8.230 nan 0.000 0.433 22 F N 0.249 120.184 119.950 -0.024 0.000 2.134 22 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 22 F C 2.584 178.372 175.800 -0.019 0.000 1.097 22 F CA 1.778 59.767 58.000 -0.018 0.000 1.264 22 F CB 0.025 39.015 39.000 -0.016 0.000 1.001 22 F HN 0.169 nan 8.300 nan 0.000 0.479 23 E N 0.145 120.509 120.200 0.273 0.000 2.106 23 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 23 E C 2.269 178.887 176.600 0.030 0.000 0.984 23 E CA 0.892 57.382 56.400 0.151 0.000 0.806 23 E CB -0.260 29.514 29.700 0.122 0.000 0.750 23 E HN 0.473 nan 8.360 nan 0.000 0.458 24 A N 1.205 124.034 122.820 0.015 0.000 1.908 24 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 24 A C 2.063 179.618 177.584 -0.047 0.000 1.181 24 A CA 1.838 53.864 52.037 -0.018 0.000 0.627 24 A CB -0.630 18.358 19.000 -0.021 0.000 0.818 24 A HN 0.437 nan 8.150 nan 0.000 0.445 25 E N -0.310 119.844 120.200 -0.077 0.000 2.077 25 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 25 E C 1.845 178.360 176.600 -0.143 0.000 0.989 25 E CA 1.361 57.691 56.400 -0.117 0.000 0.800 25 E CB -0.121 29.485 29.700 -0.157 0.000 0.746 25 E HN 0.318 nan 8.360 nan 0.000 0.452 26 V N 1.087 120.894 119.914 -0.180 0.000 2.343 26 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 26 V C 2.338 178.386 176.094 -0.077 0.000 1.051 26 V CA 2.044 64.255 62.300 -0.148 0.000 1.036 26 V CB -0.468 31.275 31.823 -0.132 0.000 0.654 26 V HN 0.255 nan 8.190 nan 0.000 0.451 27 R N -0.054 120.415 120.500 -0.051 0.000 2.189 27 R HA 0.119 4.459 4.340 -0.000 0.000 0.218 27 R C 1.608 177.886 176.300 -0.036 0.000 1.074 27 R CA 0.725 56.805 56.100 -0.033 0.000 0.991 27 R CB -0.219 30.070 30.300 -0.020 0.000 0.883 27 R HN 0.598 nan 8.270 nan 0.000 0.457 28 G N 1.306 110.079 108.800 -0.045 0.000 2.225 28 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.264 28 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.264 28 G C -0.149 174.732 174.900 -0.031 0.000 1.060 28 G CA -0.004 45.072 45.100 -0.039 0.000 0.833 28 G HN 0.200 nan 8.290 nan 0.000 0.498 29 I N 0.294 120.845 120.570 -0.031 0.000 2.828 29 I HA 0.576 4.746 4.170 -0.000 0.000 0.302 29 I C 0.889 176.988 176.117 -0.030 0.000 1.101 29 I CA -0.553 60.731 61.300 -0.027 0.000 1.031 29 I CB 2.084 40.069 38.000 -0.024 0.000 1.231 29 I HN 0.337 nan 8.210 nan 0.000 0.427 30 S N 3.011 118.692 115.700 -0.031 0.000 2.579 30 S HA 0.332 4.802 4.470 -0.000 0.000 0.275 30 S C 1.134 175.709 174.600 -0.042 0.000 1.345 30 S CA 0.029 58.207 58.200 -0.036 0.000 1.031 30 S CB 1.379 64.556 63.200 -0.038 0.000 0.892 30 S HN 0.772 nan 8.310 nan 0.000 0.529 31 A N 2.642 125.432 122.820 -0.050 0.000 1.972 31 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 31 A C 2.383 179.924 177.584 -0.071 0.000 1.169 31 A CA 1.557 53.558 52.037 -0.060 0.000 0.635 31 A CB -1.559 17.396 19.000 -0.075 0.000 0.810 31 A HN 1.382 nan 8.150 nan 0.000 0.446 32 A N -0.250 122.524 122.820 -0.076 0.000 1.933 32 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 32 A C 1.998 179.549 177.584 -0.056 0.000 1.175 32 A CA 1.794 53.786 52.037 -0.076 0.000 0.628 32 A CB -0.476 18.477 19.000 -0.078 0.000 0.814 32 A HN 0.673 nan 8.150 nan 0.000 0.444 33 E N -0.239 119.934 120.200 -0.045 0.000 2.106 33 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 33 E C 1.790 178.372 176.600 -0.031 0.000 0.984 33 E CA 1.210 57.589 56.400 -0.035 0.000 0.806 33 E CB -0.093 29.590 29.700 -0.029 0.000 0.750 33 E HN 0.330 nan 8.360 nan 0.000 0.458 34 V N 0.405 120.299 119.914 -0.033 0.000 2.343 34 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 34 V C 2.378 178.454 176.094 -0.029 0.000 1.051 34 V CA 1.402 63.686 62.300 -0.026 0.000 1.036 34 V CB -0.319 31.490 31.823 -0.023 0.000 0.654 34 V HN 0.209 nan 8.190 nan 0.000 0.451 35 V N 0.060 119.950 119.914 -0.041 0.000 2.255 35 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 35 V C 2.307 178.381 176.094 -0.032 0.000 1.051 35 V CA 2.356 64.631 62.300 -0.043 0.000 1.018 35 V CB -0.690 31.096 31.823 -0.063 0.000 0.641 35 V HN 0.606 nan 8.190 nan 0.000 0.445 36 D N 0.163 120.543 120.400 -0.034 0.000 2.117 36 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 36 D C 2.299 178.588 176.300 -0.020 0.000 0.987 36 D CA 2.212 56.196 54.000 -0.026 0.000 0.829 36 D CB -0.041 40.742 40.800 -0.028 0.000 0.961 36 D HN 0.657 nan 8.370 nan 0.000 0.460 37 T N -0.646 113.897 114.554 -0.018 0.000 2.857 37 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 37 T C 1.995 176.688 174.700 -0.011 0.000 1.048 37 T CA 0.740 62.832 62.100 -0.014 0.000 1.139 37 T CB -0.053 68.807 68.868 -0.013 0.000 0.874 37 T HN -0.077 nan 8.240 nan 0.000 0.455 38 R N 1.952 122.444 120.500 -0.012 0.000 2.092 38 R HA 0.287 4.627 4.340 -0.000 0.000 0.231 38 R C 2.493 178.788 176.300 -0.008 0.000 1.119 38 R CA 1.418 57.512 56.100 -0.009 0.000 0.970 38 R CB -1.060 29.234 30.300 -0.009 0.000 0.864 38 R HN 0.479 nan 8.270 nan 0.000 0.440 39 A N 0.179 122.992 122.820 -0.011 0.000 1.897 39 A HA 0.068 4.388 4.320 -0.000 0.000 0.215 39 A C 2.345 179.924 177.584 -0.008 0.000 1.181 39 A CA 1.396 53.427 52.037 -0.009 0.000 0.620 39 A CB -0.942 18.051 19.000 -0.012 0.000 0.821 39 A HN 0.453 nan 8.150 nan 0.000 0.443 40 A N -0.359 122.456 122.820 -0.009 0.000 1.902 40 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 40 A C 2.132 179.713 177.584 -0.006 0.000 1.181 40 A CA 1.730 53.762 52.037 -0.007 0.000 0.623 40 A CB -0.622 18.373 19.000 -0.008 0.000 0.818 40 A HN 0.673 nan 8.150 nan 0.000 0.443 41 L N -0.352 120.868 121.223 -0.005 0.000 2.046 41 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 41 L C 2.574 179.442 176.870 -0.003 0.000 1.077 41 L CA 2.164 57.002 54.840 -0.004 0.000 0.747 41 L CB -0.520 41.536 42.059 -0.004 0.000 0.896 41 L HN 0.316 nan 8.230 nan 0.000 0.432 42 A N -1.377 121.442 122.820 -0.003 0.000 2.119 42 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 42 A C 2.041 179.624 177.584 -0.002 0.000 1.153 42 A CA 1.076 53.112 52.037 -0.002 0.000 0.692 42 A CB -0.405 18.595 19.000 -0.001 0.000 0.799 42 A HN 0.486 nan 8.150 nan 0.000 0.458 43 E N -0.280 119.918 120.200 -0.003 0.000 2.230 43 E HA 0.058 4.408 4.350 -0.000 0.000 0.192 43 E C 2.002 178.601 176.600 -0.003 0.000 0.987 43 E CA 1.055 57.453 56.400 -0.003 0.000 0.841 43 E CB -0.215 29.483 29.700 -0.004 0.000 0.783 43 E HN 0.582 nan 8.360 nan 0.000 0.481 44 A N 0.417 123.235 122.820 -0.003 0.000 2.014 44 A HA 0.080 4.400 4.320 -0.000 0.000 0.210 44 A C 0.842 178.425 177.584 -0.002 0.000 1.188 44 A CA 0.343 52.379 52.037 -0.002 0.000 0.731 44 A CB 0.272 19.271 19.000 -0.003 0.000 0.858 44 A HN -0.110 nan 8.150 nan 0.000 0.464 45 K N 0.305 120.705 120.400 -0.002 0.000 2.367 45 K HA 0.452 4.772 4.320 -0.000 0.000 0.263 45 K C -2.339 174.261 176.600 -0.001 0.000 1.000 45 K CA -2.391 53.895 56.287 -0.001 0.000 0.891 45 K CB 1.735 34.234 32.500 -0.001 0.000 1.117 45 K HN -0.055 nan 8.250 nan 0.000 0.443 46 P HA -0.153 nan 4.420 nan 0.000 0.218 46 P C -0.032 177.268 177.300 0.001 0.000 1.148 46 P CA 1.139 64.239 63.100 -0.000 0.000 0.822 46 P CB 0.368 32.068 31.700 -0.000 0.000 0.784 47 D N -0.887 119.514 120.400 0.001 0.000 2.317 47 D HA -0.000 4.640 4.640 -0.000 0.000 0.211 47 D C 0.864 177.165 176.300 0.002 0.000 0.966 47 D CA 0.615 54.615 54.000 0.001 0.000 0.876 47 D CB -0.071 40.730 40.800 0.001 0.000 0.927 47 D HN 0.264 nan 8.370 nan 0.000 0.519 48 I N 1.512 122.083 120.570 0.001 0.000 2.312 48 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 48 I C 0.409 176.528 176.117 0.003 0.000 1.031 48 I CA -0.773 60.528 61.300 0.002 0.000 1.293 48 I CB 1.341 39.341 38.000 0.001 0.000 1.403 48 I HN -0.175 nan 8.210 nan 0.000 0.484 49 A N 7.586 130.409 122.820 0.005 0.000 2.462 49 A HA 0.353 4.673 4.320 -0.000 0.000 0.243 49 A C 0.418 178.007 177.584 0.008 0.000 1.076 49 A CA -0.259 51.783 52.037 0.007 0.000 0.773 49 A CB 0.266 19.272 19.000 0.011 0.000 1.010 49 A HN 0.737 nan 8.150 nan 0.000 0.493 50 R N 0.689 121.193 120.500 0.007 0.000 2.679 50 R HA 0.322 4.662 4.340 -0.000 0.000 0.269 50 R C -0.382 175.928 176.300 0.018 0.000 1.076 50 R CA -0.254 55.849 56.100 0.006 0.000 1.160 50 R CB 0.297 30.596 30.300 -0.002 0.000 1.054 50 R HN 0.674 nan 8.270 nan 0.000 0.507 51 L N 1.747 122.983 121.223 0.021 0.000 2.436 51 L HA 0.120 4.460 4.340 -0.000 0.000 0.265 51 L C 1.015 177.932 176.870 0.078 0.000 1.168 51 L CA -0.397 54.471 54.840 0.046 0.000 0.815 51 L CB 0.373 42.451 42.059 0.032 0.000 1.109 51 L HN 0.496 nan 8.230 nan 0.000 0.462 52 H N 4.011 123.094 119.070 0.021 0.000 2.897 52 H HA 0.016 4.572 4.556 -0.000 0.000 0.347 52 H C -1.807 173.553 175.328 0.053 0.000 1.068 52 H CA -1.226 54.849 56.048 0.045 0.000 1.426 52 H CB 1.521 31.322 29.762 0.065 0.000 1.410 52 H HN 0.326 nan 8.280 nan 0.000 0.597 53 P HA -0.178 nan 4.420 nan 0.000 0.219 53 P C 1.159 178.634 177.300 0.291 0.000 1.146 53 P CA 1.170 64.349 63.100 0.131 0.000 0.808 53 P CB -0.141 31.585 31.700 0.043 0.000 0.779 54 Y N 0.454 121.021 120.300 0.445 0.000 2.314 54 Y HA -0.104 4.446 4.550 -0.000 0.000 0.293 54 Y C 2.197 178.133 175.900 0.060 0.000 1.129 54 Y CA 1.466 59.700 58.100 0.222 0.000 1.201 54 Y CB -0.948 37.602 38.460 0.151 0.000 0.999 54 Y HN -0.093 nan 8.280 nan 0.000 0.541 55 T N 0.066 114.680 114.554 0.100 0.000 2.746 55 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 55 T C 2.156 176.773 174.700 -0.138 0.000 1.039 55 T CA 1.434 63.495 62.100 -0.064 0.000 1.142 55 T CB -0.666 68.206 68.868 0.007 0.000 0.866 55 T HN 0.426 nan 8.240 nan 0.000 0.444 56 A N 1.421 124.202 122.820 -0.066 0.000 1.902 56 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 56 A C 2.640 180.109 177.584 -0.191 0.000 1.181 56 A CA 1.819 53.795 52.037 -0.101 0.000 0.623 56 A CB -1.092 17.887 19.000 -0.036 0.000 0.818 56 A HN 0.503 nan 8.150 nan 0.000 0.443 57 A N -0.578 122.120 122.820 -0.204 0.000 1.902 57 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 57 A C 2.248 179.375 177.584 -0.761 0.000 1.181 57 A CA 1.787 53.649 52.037 -0.292 0.000 0.623 57 A CB -0.951 17.994 19.000 -0.092 0.000 0.818 57 A HN 0.367 nan 8.150 nan 0.000 0.443 58 V N -0.181 119.162 119.914 -0.952 0.000 2.261 58 V HA -0.256 3.863 4.120 -0.000 0.000 0.246 58 V C 3.080 178.650 176.094 -0.874 0.000 1.047 58 V CA 2.108 63.641 62.300 -1.278 0.000 1.015 58 V CB -1.230 30.131 31.823 -0.770 0.000 0.642 58 V HN 0.619 nan 8.190 nan 0.000 0.446 59 A N -0.307 122.215 122.820 -0.497 0.000 1.898 59 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 59 A C 2.353 179.757 177.584 -0.300 0.000 1.181 59 A CA 1.718 53.563 52.037 -0.320 0.000 0.620 59 A CB -0.489 18.393 19.000 -0.198 0.000 0.819 59 A HN 0.508 nan 8.150 nan 0.000 0.442 60 R N -0.870 119.453 120.500 -0.296 0.000 2.092 60 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 60 R C 2.364 178.506 176.300 -0.263 0.000 1.119 60 R CA 1.010 56.976 56.100 -0.223 0.000 0.970 60 R CB -0.535 29.667 30.300 -0.163 0.000 0.864 60 R HN 0.536 nan 8.270 nan 0.000 0.440 61 G N 0.421 108.948 108.800 -0.454 0.000 2.421 61 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 61 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 61 G C 1.449 176.210 174.900 -0.230 0.000 1.171 61 G CA 0.577 45.421 45.100 -0.427 0.000 0.775 61 G HN 0.116 nan 8.290 nan 0.000 0.543 62 V N 0.999 120.682 119.914 -0.384 0.000 2.343 62 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 62 V C 3.131 179.211 176.094 -0.024 0.000 1.051 62 V CA 2.219 64.475 62.300 -0.073 0.000 1.036 62 V CB -0.452 31.308 31.823 -0.107 0.000 0.654 62 V HN 0.355 nan 8.190 nan 0.000 0.451 63 S N -0.778 114.866 115.700 -0.093 0.000 2.356 63 S HA -0.251 4.219 4.470 -0.000 0.000 0.223 63 S C 2.029 176.580 174.600 -0.081 0.000 1.032 63 S CA 1.774 59.931 58.200 -0.071 0.000 1.005 63 S CB -0.283 62.864 63.200 -0.089 0.000 0.867 63 S HN 0.750 nan 8.310 nan 0.000 0.449 64 E N 0.392 120.501 120.200 -0.153 0.000 2.110 64 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 64 E C 0.444 176.829 176.600 -0.359 0.000 0.988 64 E CA 1.142 57.359 56.400 -0.305 0.000 0.804 64 E CB -0.010 29.406 29.700 -0.472 0.000 0.745 64 E HN 0.662 nan 8.360 nan 0.000 0.458 65 H N -1.352 117.779 119.070 0.102 0.000 2.472 65 H HA 0.368 4.924 4.556 -0.000 0.000 0.287 65 H C 0.977 176.407 175.328 0.170 0.000 1.112 65 H CA 0.110 56.266 56.048 0.180 0.000 1.021 65 H CB 1.041 30.980 29.762 0.295 0.000 1.635 65 H HN 0.217 nan 8.280 nan 0.000 0.559 66 A N 1.079 123.995 122.820 0.161 0.000 1.883 66 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 66 A C 2.478 180.148 177.584 0.144 0.000 1.186 66 A CA 1.849 53.963 52.037 0.128 0.000 0.624 66 A CB -0.855 18.183 19.000 0.063 0.000 0.822 66 A HN 0.523 nan 8.150 nan 0.000 0.444 67 A N -1.462 121.444 122.820 0.143 0.000 1.902 67 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 67 A C 2.102 179.811 177.584 0.207 0.000 1.181 67 A CA 1.817 53.938 52.037 0.140 0.000 0.623 67 A CB -1.002 18.063 19.000 0.108 0.000 0.818 67 A HN 0.818 nan 8.150 nan 0.000 0.443 68 H N -0.691 118.456 119.070 0.128 0.000 2.353 68 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 68 H C 2.029 177.430 175.328 0.122 0.000 1.090 68 H CA 1.459 57.581 56.048 0.124 0.000 1.327 68 H CB -0.063 29.794 29.762 0.158 0.000 1.383 68 H HN 0.461 nan 8.280 nan 0.000 0.508 69 I N 0.896 121.542 120.570 0.125 0.000 2.179 69 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 69 I C 1.928 178.091 176.117 0.077 0.000 1.088 69 I CA 1.463 62.789 61.300 0.044 0.000 1.357 69 I CB -0.207 37.870 38.000 0.128 0.000 1.051 69 I HN 0.300 nan 8.210 nan 0.000 0.409 70 D N 0.305 120.769 120.400 0.107 0.000 2.178 70 D HA -0.197 4.443 4.640 -0.000 0.000 0.202 70 D C 1.736 178.095 176.300 0.098 0.000 0.974 70 D CA 1.208 55.266 54.000 0.097 0.000 0.841 70 D CB -0.327 40.525 40.800 0.086 0.000 0.953 70 D HN 0.321 nan 8.370 nan 0.000 0.478 71 D N -0.466 120.003 120.400 0.115 0.000 2.117 71 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 71 D C 1.909 178.269 176.300 0.101 0.000 0.982 71 D CA 0.407 54.473 54.000 0.109 0.000 0.828 71 D CB -0.026 40.857 40.800 0.139 0.000 0.967 71 D HN 0.005 nan 8.370 nan 0.000 0.464 72 L N 0.314 121.604 121.223 0.113 0.000 2.083 72 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 72 L C 2.034 179.011 176.870 0.177 0.000 1.083 72 L CA 1.404 56.319 54.840 0.125 0.000 0.752 72 L CB -0.467 41.612 42.059 0.033 0.000 0.899 72 L HN 0.192 nan 8.230 nan 0.000 0.433 73 I N -1.331 119.316 120.570 0.128 0.000 2.202 73 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 73 I C 2.144 178.342 176.117 0.136 0.000 1.091 73 I CA 1.619 63.004 61.300 0.143 0.000 1.368 73 I CB -0.684 37.390 38.000 0.123 0.000 1.058 73 I HN 0.193 nan 8.210 nan 0.000 0.410 74 T N 0.764 115.379 114.554 0.101 0.000 2.833 74 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 74 T C 1.934 176.644 174.700 0.016 0.000 1.054 74 T CA 1.303 63.451 62.100 0.080 0.000 1.135 74 T CB -0.263 68.649 68.868 0.073 0.000 0.869 74 T HN 0.474 nan 8.240 nan 0.000 0.466 75 A N 0.619 123.402 122.820 -0.062 0.000 2.121 75 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 75 A C 1.299 178.601 177.584 -0.470 0.000 1.154 75 A CA 1.081 52.960 52.037 -0.263 0.000 0.679 75 A CB -0.489 18.299 19.000 -0.352 0.000 0.795 75 A HN 0.661 nan 8.150 nan 0.000 0.458 76 H N -1.631 117.438 119.070 -0.001 0.000 2.475 76 H HA 0.428 4.984 4.556 -0.000 0.000 0.276 76 H C 0.716 176.011 175.328 -0.055 0.000 1.126 76 H CA -0.155 55.870 56.048 -0.038 0.000 1.023 76 H CB 0.349 30.079 29.762 -0.053 0.000 1.669 76 H HN 0.292 nan 8.280 nan 0.000 0.573 77 L N -0.175 121.077 121.223 0.049 0.000 2.693 77 L HA 0.231 4.571 4.340 -0.000 0.000 0.235 77 L C 0.373 177.242 176.870 -0.001 0.000 1.127 77 L CA 0.083 54.966 54.840 0.072 0.000 0.914 77 L CB 0.250 42.438 42.059 0.215 0.000 1.193 77 L HN 0.251 nan 8.230 nan 0.000 0.502 78 R N 0.443 120.923 120.500 -0.032 0.000 3.333 78 R HA -0.239 4.101 4.340 -0.000 0.000 0.256 78 R C 1.039 177.333 176.300 -0.010 0.000 1.010 78 R CA 0.348 56.413 56.100 -0.059 0.000 0.680 78 R CB -2.029 28.188 30.300 -0.140 0.000 1.102 78 R HN 0.625 nan 8.270 nan 0.000 0.440 79 G N -2.223 106.619 108.800 0.070 0.000 2.254 79 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.225 79 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.225 79 G C -0.051 175.023 174.900 0.289 0.000 1.003 79 G CA 0.022 45.205 45.100 0.138 0.000 0.622 79 G HN 0.242 nan 8.290 nan 0.000 0.507 80 W N 2.401 123.735 121.300 0.056 0.000 2.126 80 W HA 0.604 5.264 4.660 -0.000 0.000 0.346 80 W C 1.191 177.746 176.519 0.060 0.000 1.279 80 W CA 0.358 57.743 57.345 0.068 0.000 1.259 80 W CB 0.520 30.047 29.460 0.111 0.000 1.133 80 W HN 0.449 nan 8.180 nan 0.000 0.592 81 T N 0.269 114.945 114.554 0.204 0.000 2.929 81 T HA 0.296 4.646 4.350 -0.000 0.000 0.284 81 T C 0.552 175.322 174.700 0.117 0.000 1.014 81 T CA -0.828 61.343 62.100 0.119 0.000 1.051 81 T CB 1.522 70.418 68.868 0.047 0.000 1.028 81 T HN 0.277 nan 8.240 nan 0.000 0.485 82 L N 1.839 123.126 121.223 0.107 0.000 2.141 82 L HA 0.066 4.406 4.340 -0.000 0.000 0.209 82 L C 1.903 178.804 176.870 0.051 0.000 1.094 82 L CA 2.162 57.065 54.840 0.105 0.000 0.763 82 L CB -1.078 41.040 42.059 0.099 0.000 0.908 82 L HN 0.936 nan 8.230 nan 0.000 0.437 83 D N -1.833 118.579 120.400 0.019 0.000 2.310 83 D HA -0.191 4.449 4.640 -0.000 0.000 0.212 83 D C 1.880 178.151 176.300 -0.048 0.000 0.965 83 D CA 0.957 54.948 54.000 -0.015 0.000 0.879 83 D CB -0.265 40.523 40.800 -0.019 0.000 0.921 83 D HN 0.317 nan 8.370 nan 0.000 0.510 84 R N -0.165 120.293 120.500 -0.070 0.000 2.300 84 R HA 0.250 4.590 4.340 -0.000 0.000 0.199 84 R C 0.429 176.628 176.300 -0.169 0.000 0.920 84 R CA -0.208 55.806 56.100 -0.144 0.000 1.046 84 R CB 0.164 30.327 30.300 -0.230 0.000 0.984 84 R HN 0.235 nan 8.270 nan 0.000 0.493 85 L N 1.851 123.018 121.223 -0.093 0.000 2.472 85 L HA 0.186 4.526 4.340 -0.000 0.000 0.260 85 L C -1.912 174.913 176.870 -0.075 0.000 1.209 85 L CA -1.984 52.803 54.840 -0.090 0.000 0.817 85 L CB -0.108 41.961 42.059 0.016 0.000 1.106 85 L HN -0.205 nan 8.230 nan 0.000 0.479 86 P HA -0.006 nan 4.420 nan 0.000 0.266 86 P C 0.004 177.318 177.300 0.024 0.000 1.195 86 P CA 0.019 63.105 63.100 -0.023 0.000 0.768 86 P CB 0.720 32.410 31.700 -0.017 0.000 0.838 87 A N 3.009 125.858 122.820 0.049 0.000 1.940 87 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 87 A C 2.006 179.700 177.584 0.182 0.000 1.176 87 A CA 1.831 53.901 52.037 0.054 0.000 0.631 87 A CB -1.458 17.484 19.000 -0.098 0.000 0.814 87 A HN 0.410 nan 8.150 nan 0.000 0.446 88 V N 0.494 120.558 119.914 0.249 0.000 2.427 88 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 88 V C 1.997 178.167 176.094 0.126 0.000 1.051 88 V CA 2.172 64.593 62.300 0.202 0.000 1.048 88 V CB -0.751 31.137 31.823 0.108 0.000 0.666 88 V HN 0.480 nan 8.190 nan 0.000 0.456 89 D N -0.220 120.240 120.400 0.099 0.000 2.178 89 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 89 D C 2.257 178.633 176.300 0.127 0.000 0.974 89 D CA 1.011 55.075 54.000 0.106 0.000 0.841 89 D CB -0.230 40.613 40.800 0.072 0.000 0.953 89 D HN 0.373 nan 8.370 nan 0.000 0.478 90 R N 0.760 121.323 120.500 0.106 0.000 2.075 90 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 90 R C 2.028 178.387 176.300 0.098 0.000 1.126 90 R CA 1.415 57.576 56.100 0.103 0.000 0.963 90 R CB -0.102 30.238 30.300 0.066 0.000 0.858 90 R HN 0.077 nan 8.270 nan 0.000 0.435 91 A N 0.982 123.862 122.820 0.099 0.000 1.898 91 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 91 A C 2.144 179.779 177.584 0.085 0.000 1.181 91 A CA 1.313 53.405 52.037 0.090 0.000 0.620 91 A CB -0.441 18.630 19.000 0.118 0.000 0.819 91 A HN 0.374 nan 8.150 nan 0.000 0.442 92 I N -0.408 120.219 120.570 0.094 0.000 2.252 92 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 92 I C 2.302 178.481 176.117 0.103 0.000 1.102 92 I CA 1.027 62.382 61.300 0.090 0.000 1.385 92 I CB -0.272 37.785 38.000 0.096 0.000 1.064 92 I HN 0.281 nan 8.210 nan 0.000 0.414 93 L N 0.054 121.348 121.223 0.119 0.000 2.093 93 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 93 L C 2.707 179.642 176.870 0.109 0.000 1.085 93 L CA 1.298 56.208 54.840 0.117 0.000 0.755 93 L CB -0.499 41.644 42.059 0.141 0.000 0.904 93 L HN 0.150 nan 8.230 nan 0.000 0.435 94 R N -0.772 119.791 120.500 0.106 0.000 2.092 94 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 94 R C 2.269 178.653 176.300 0.141 0.000 1.119 94 R CA 1.005 57.172 56.100 0.111 0.000 0.970 94 R CB -0.414 29.936 30.300 0.085 0.000 0.864 94 R HN 0.145 nan 8.270 nan 0.000 0.440 95 V N 0.418 120.400 119.914 0.113 0.000 2.295 95 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 95 V C 2.119 178.344 176.094 0.218 0.000 1.049 95 V CA 2.075 64.455 62.300 0.133 0.000 1.024 95 V CB -0.334 31.532 31.823 0.072 0.000 0.648 95 V HN 0.303 nan 8.190 nan 0.000 0.447 96 S N -0.364 115.429 115.700 0.154 0.000 2.368 96 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 96 S C 1.979 176.640 174.600 0.101 0.000 1.029 96 S CA 1.383 59.661 58.200 0.130 0.000 0.988 96 S CB -0.134 63.120 63.200 0.089 0.000 0.838 96 S HN 0.376 nan 8.310 nan 0.000 0.462 97 V N 0.303 120.274 119.914 0.094 0.000 2.427 97 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 97 V C 1.837 177.962 176.094 0.051 0.000 1.051 97 V CA 1.534 63.855 62.300 0.035 0.000 1.048 97 V CB -0.685 31.154 31.823 0.027 0.000 0.666 97 V HN 0.699 nan 8.190 nan 0.000 0.456 98 W N 1.358 122.665 121.300 0.012 0.000 2.338 98 W HA -0.195 4.465 4.660 -0.000 0.000 0.304 98 W C 2.349 178.902 176.519 0.058 0.000 1.212 98 W CA 2.101 59.485 57.345 0.065 0.000 1.264 98 W CB -0.079 29.426 29.460 0.076 0.000 1.142 98 W HN 0.271 nan 8.180 nan 0.000 0.512 99 E N 0.096 120.341 120.200 0.074 0.000 2.106 99 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 99 E C 2.229 178.690 176.600 -0.232 0.000 0.984 99 E CA 1.598 57.920 56.400 -0.130 0.000 0.806 99 E CB -0.622 29.172 29.700 0.157 0.000 0.750 99 E HN 0.372 nan 8.360 nan 0.000 0.458 100 L N 0.564 121.692 121.223 -0.158 0.000 2.079 100 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 100 L C 2.386 179.077 176.870 -0.299 0.000 1.081 100 L CA 0.994 55.726 54.840 -0.181 0.000 0.752 100 L CB -0.292 41.686 42.059 -0.135 0.000 0.896 100 L HN 0.173 nan 8.230 nan 0.000 0.433 101 L N -1.824 119.134 121.223 -0.440 0.000 2.162 101 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 101 L C 1.818 178.115 176.870 -0.956 0.000 1.086 101 L CA 0.654 55.083 54.840 -0.685 0.000 0.778 101 L CB -0.186 41.386 42.059 -0.812 0.000 0.928 101 L HN 0.349 nan 8.230 nan 0.000 0.446 102 H N -1.476 117.177 119.070 -0.694 0.000 3.233 102 H HA 0.386 4.942 4.556 -0.000 0.000 0.263 102 H C 0.222 175.159 175.328 -0.651 0.000 1.168 102 H CA 0.188 55.806 56.048 -0.717 0.000 1.159 102 H CB 0.943 30.113 29.762 -0.988 0.000 1.593 102 H HN 0.110 nan 8.280 nan 0.000 0.580 103 A N 1.334 123.864 122.820 -0.483 0.000 3.056 103 A HA 0.579 4.898 4.320 -0.000 0.000 0.328 103 A C 1.542 179.063 177.584 -0.104 0.000 1.233 103 A CA 0.162 52.082 52.037 -0.195 0.000 0.965 103 A CB -0.222 18.758 19.000 -0.034 0.000 1.123 103 A HN 0.275 nan 8.150 nan 0.000 0.502 104 A N 1.118 123.884 122.820 -0.090 0.000 2.076 104 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 104 A C 1.701 179.263 177.584 -0.036 0.000 1.160 104 A CA 1.727 53.724 52.037 -0.068 0.000 0.653 104 A CB -0.300 18.669 19.000 -0.052 0.000 0.801 104 A HN 0.765 nan 8.150 nan 0.000 0.455 105 D N -0.435 119.956 120.400 -0.015 0.000 2.317 105 D HA -0.012 4.628 4.640 -0.000 0.000 0.211 105 D C 0.223 176.513 176.300 -0.017 0.000 0.966 105 D CA 0.537 54.530 54.000 -0.010 0.000 0.876 105 D CB -0.325 40.476 40.800 0.001 0.000 0.927 105 D HN 0.202 nan 8.370 nan 0.000 0.519 106 V N 2.518 122.423 119.914 -0.015 0.000 2.364 106 V HA 0.243 4.363 4.120 -0.000 0.000 0.272 106 V C -2.124 173.959 176.094 -0.019 0.000 1.036 106 V CA -1.615 60.678 62.300 -0.011 0.000 0.880 106 V CB 1.124 32.957 31.823 0.017 0.000 0.991 106 V HN -0.066 nan 8.190 nan 0.000 0.460 107 P HA 0.070 nan 4.420 nan 0.000 0.265 107 P C 0.854 178.141 177.300 -0.023 0.000 1.187 107 P CA 0.133 63.219 63.100 -0.023 0.000 0.766 107 P CB 0.720 32.409 31.700 -0.018 0.000 0.820 108 E N 3.765 123.945 120.200 -0.034 0.000 2.097 108 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 108 E C -0.799 175.786 176.600 -0.025 0.000 1.000 108 E CA 1.664 58.042 56.400 -0.037 0.000 0.804 108 E CB -1.380 28.289 29.700 -0.051 0.000 0.740 108 E HN 0.548 nan 8.360 nan 0.000 0.454 109 P HA -0.112 nan 4.420 nan 0.000 0.220 109 P C 1.315 178.612 177.300 -0.005 0.000 1.148 109 P CA 0.854 63.944 63.100 -0.016 0.000 0.803 109 P CB 0.138 31.827 31.700 -0.018 0.000 0.782 110 V N -0.616 119.297 119.914 -0.001 0.000 2.453 110 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 110 V C 2.435 178.547 176.094 0.030 0.000 1.048 110 V CA 1.504 63.810 62.300 0.011 0.000 1.049 110 V CB -1.115 30.712 31.823 0.007 0.000 0.672 110 V HN -0.036 nan 8.190 nan 0.000 0.457 111 V N -0.041 119.889 119.914 0.027 0.000 2.287 111 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 111 V C 2.431 178.552 176.094 0.045 0.000 1.053 111 V CA 2.085 64.413 62.300 0.048 0.000 1.027 111 V CB -0.548 31.292 31.823 0.029 0.000 0.646 111 V HN 0.418 nan 8.190 nan 0.000 0.447 112 V N 0.032 119.958 119.914 0.020 0.000 2.295 112 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 112 V C 2.305 178.417 176.094 0.030 0.000 1.049 112 V CA 2.147 64.457 62.300 0.016 0.000 1.024 112 V CB -0.735 31.085 31.823 -0.006 0.000 0.648 112 V HN 0.539 nan 8.190 nan 0.000 0.447 113 D N -0.235 120.181 120.400 0.026 0.000 2.123 113 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 113 D C 2.291 178.625 176.300 0.057 0.000 0.992 113 D CA 1.107 55.125 54.000 0.029 0.000 0.833 113 D CB -0.174 40.634 40.800 0.014 0.000 0.954 113 D HN 0.422 nan 8.370 nan 0.000 0.455 114 E N 0.619 120.869 120.200 0.083 0.000 2.077 114 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 114 E C 2.107 178.797 176.600 0.149 0.000 0.989 114 E CA 0.842 57.333 56.400 0.152 0.000 0.800 114 E CB -0.237 29.562 29.700 0.166 0.000 0.746 114 E HN 0.217 nan 8.360 nan 0.000 0.452 115 A N 0.996 123.880 122.820 0.106 0.000 1.902 115 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 115 A C 2.605 180.246 177.584 0.095 0.000 1.181 115 A CA 1.337 53.432 52.037 0.096 0.000 0.623 115 A CB -0.606 18.442 19.000 0.080 0.000 0.818 115 A HN 0.131 nan 8.150 nan 0.000 0.443 116 V N -0.235 119.727 119.914 0.079 0.000 2.427 116 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 116 V C 2.720 178.860 176.094 0.077 0.000 1.051 116 V CA 2.314 64.656 62.300 0.071 0.000 1.048 116 V CB -0.637 31.215 31.823 0.048 0.000 0.666 116 V HN 0.717 nan 8.190 nan 0.000 0.456 117 Q N 0.020 119.873 119.800 0.088 0.000 2.123 117 Q HA -0.099 4.241 4.340 -0.000 0.000 0.199 117 Q C 2.006 178.098 176.000 0.153 0.000 0.966 117 Q CA 1.694 57.554 55.803 0.096 0.000 0.845 117 Q CB -0.393 28.376 28.738 0.051 0.000 0.907 117 Q HN 0.608 nan 8.270 nan 0.000 0.439 118 L N -0.255 121.079 121.223 0.185 0.000 2.083 118 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 118 L C 2.380 179.301 176.870 0.085 0.000 1.083 118 L CA 1.078 55.993 54.840 0.125 0.000 0.752 118 L CB -0.729 41.372 42.059 0.069 0.000 0.899 118 L HN 0.315 nan 8.230 nan 0.000 0.433 119 A N 0.065 122.937 122.820 0.087 0.000 1.902 119 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 119 A C 2.380 180.003 177.584 0.064 0.000 1.181 119 A CA 2.025 54.109 52.037 0.079 0.000 0.623 119 A CB -0.428 18.630 19.000 0.097 0.000 0.818 119 A HN 0.322 nan 8.150 nan 0.000 0.443 120 K N -0.244 120.194 120.400 0.064 0.000 2.057 120 K HA -0.175 4.144 4.320 -0.000 0.000 0.207 120 K C 1.921 178.547 176.600 0.043 0.000 1.049 120 K CA 1.758 58.075 56.287 0.049 0.000 0.931 120 K CB -0.161 32.365 32.500 0.044 0.000 0.714 120 K HN 0.625 nan 8.250 nan 0.000 0.440 121 E N -0.066 120.167 120.200 0.055 0.000 2.107 121 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 121 E C 1.772 178.387 176.600 0.024 0.000 0.982 121 E CA 1.065 57.493 56.400 0.047 0.000 0.809 121 E CB 0.170 29.918 29.700 0.081 0.000 0.756 121 E HN 0.307 nan 8.360 nan 0.000 0.459 122 L N -0.736 120.500 121.223 0.022 0.000 2.609 122 L HA 0.184 4.524 4.340 -0.000 0.000 0.230 122 L C 1.376 178.243 176.870 -0.005 0.000 1.087 122 L CA -0.196 54.641 54.840 -0.006 0.000 0.874 122 L CB 0.688 42.737 42.059 -0.016 0.000 1.114 122 L HN -0.069 nan 8.230 nan 0.000 0.488 123 S N -1.014 114.696 115.700 0.016 0.000 2.993 123 S HA 0.407 4.877 4.470 -0.000 0.000 0.281 123 S C 0.121 174.733 174.600 0.020 0.000 1.033 123 S CA -0.014 58.197 58.200 0.019 0.000 0.950 123 S CB 0.996 64.217 63.200 0.035 0.000 1.349 123 S HN 0.251 nan 8.310 nan 0.000 0.652 124 T N 0.046 114.613 114.554 0.021 0.000 2.816 124 T HA 0.321 4.671 4.350 -0.000 0.000 0.282 124 T C 0.347 175.065 174.700 0.030 0.000 0.993 124 T CA -0.182 61.929 62.100 0.019 0.000 0.994 124 T CB 0.029 68.903 68.868 0.009 0.000 1.025 124 T HN 0.434 nan 8.240 nan 0.000 0.529 125 D N 0.292 120.709 120.400 0.027 0.000 2.178 125 D HA -0.056 4.584 4.640 -0.000 0.000 0.201 125 D C 1.415 177.743 176.300 0.047 0.000 0.980 125 D CA 1.141 55.161 54.000 0.033 0.000 0.842 125 D CB -0.190 40.626 40.800 0.027 0.000 0.948 125 D HN 0.600 nan 8.370 nan 0.000 0.472 126 D N -0.645 119.786 120.400 0.052 0.000 2.323 126 D HA 0.036 4.676 4.640 -0.000 0.000 0.209 126 D C 1.900 178.268 176.300 0.114 0.000 0.973 126 D CA 0.238 54.284 54.000 0.078 0.000 0.874 126 D CB 0.048 40.892 40.800 0.072 0.000 0.930 126 D HN -0.041 nan 8.370 nan 0.000 0.521 127 S N 1.081 116.834 115.700 0.090 0.000 2.368 127 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 127 S C -0.750 173.950 174.600 0.168 0.000 1.030 127 S CA 0.981 59.258 58.200 0.128 0.000 0.999 127 S CB -0.838 62.410 63.200 0.079 0.000 0.844 127 S HN 0.264 nan 8.310 nan 0.000 0.459 128 P HA -0.069 nan 4.420 nan 0.000 0.215 128 P C 1.696 179.057 177.300 0.102 0.000 1.157 128 P CA 1.396 64.555 63.100 0.099 0.000 0.868 128 P CB -0.450 31.291 31.700 0.068 0.000 0.788 129 G N -1.534 107.329 108.800 0.106 0.000 2.408 129 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 129 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 129 G C 1.409 176.371 174.900 0.103 0.000 1.150 129 G CA 0.197 45.349 45.100 0.086 0.000 0.776 129 G HN 0.183 nan 8.290 nan 0.000 0.542 130 F N 1.802 121.768 119.950 0.026 0.000 2.075 130 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 130 F C 2.791 178.609 175.800 0.030 0.000 1.113 130 F CA 2.042 60.060 58.000 0.030 0.000 1.218 130 F CB -0.308 38.731 39.000 0.066 0.000 0.984 130 F HN 0.062 nan 8.300 nan 0.000 0.472 131 V N -0.764 119.276 119.914 0.210 0.000 2.427 131 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 131 V C 2.079 178.167 176.094 -0.010 0.000 1.051 131 V CA 2.244 64.603 62.300 0.099 0.000 1.048 131 V CB -1.486 30.429 31.823 0.153 0.000 0.666 131 V HN 0.475 nan 8.190 nan 0.000 0.456 132 N N 2.064 120.764 118.700 0.001 0.000 2.104 132 N HA -0.061 4.679 4.740 -0.000 0.000 0.190 132 N C 1.865 177.328 175.510 -0.079 0.000 1.024 132 N CA 2.197 55.231 53.050 -0.027 0.000 0.853 132 N CB -0.823 37.660 38.487 -0.007 0.000 1.008 132 N HN 0.574 nan 8.380 nan 0.000 0.424 133 G N -0.271 108.455 108.800 -0.124 0.000 2.404 133 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.215 133 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.215 133 G C 1.591 176.366 174.900 -0.209 0.000 1.174 133 G CA 0.963 45.962 45.100 -0.169 0.000 0.780 133 G HN 0.236 nan 8.290 nan 0.000 0.537 134 V N 1.020 120.763 119.914 -0.285 0.000 2.295 134 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 134 V C 2.911 178.898 176.094 -0.179 0.000 1.049 134 V CA 1.498 63.655 62.300 -0.238 0.000 1.024 134 V CB -0.442 31.229 31.823 -0.253 0.000 0.648 134 V HN 0.327 nan 8.190 nan 0.000 0.447 135 L N 0.303 121.447 121.223 -0.132 0.000 2.141 135 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 135 L C 2.611 179.400 176.870 -0.136 0.000 1.094 135 L CA 1.422 56.193 54.840 -0.115 0.000 0.763 135 L CB -1.071 40.953 42.059 -0.058 0.000 0.908 135 L HN 0.471 nan 8.230 nan 0.000 0.437 136 G N -0.796 107.929 108.800 -0.125 0.000 2.422 136 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 136 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 136 G C 1.559 176.368 174.900 -0.151 0.000 1.146 136 G CA 0.291 45.322 45.100 -0.114 0.000 0.769 136 G HN 0.261 nan 8.290 nan 0.000 0.547 137 Q N 0.079 119.756 119.800 -0.205 0.000 2.187 137 Q HA 0.072 4.412 4.340 -0.000 0.000 0.199 137 Q C 2.930 178.615 176.000 -0.525 0.000 0.957 137 Q CA 0.522 56.157 55.803 -0.280 0.000 0.857 137 Q CB -0.558 28.055 28.738 -0.209 0.000 0.929 137 Q HN 0.409 nan 8.270 nan 0.000 0.453 138 V N 1.450 121.024 119.914 -0.565 0.000 2.358 138 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 138 V C 1.420 177.357 176.094 -0.263 0.000 1.047 138 V CA 1.307 63.291 62.300 -0.526 0.000 1.035 138 V CB -0.502 31.142 31.823 -0.298 0.000 0.658 138 V HN 0.335 nan 8.190 nan 0.000 0.452 139 M N 0.000 119.486 119.600 -0.189 0.000 2.572 139 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 139 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 139 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 139 M HN 0.000 nan 8.290 nan 0.000 0.411