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 1gzf_1_A DATA FIRST_RESID 45 DATA SEQUENCE TYQEFTNIDQ AKAWGNAQYK KYGLSKSEKE AIVSYTKSAS EINGKLRQNK DATA SEQUENCE GVINGFPSNL IKQVELLDKS FNKMKTPENI MLFRGDDPAY LGTEFQNTLL DATA SEQUENCE NSNGTINKTA FEKAKAKFLN KDRLEYGYIS TSLMNVSQFA GRPIITKFKV DATA SEQUENCE AKGSKAGYID PISAFAGQLE MLLPRHSTYH IDDMRLSSDG KQIIITATMM DATA SEQUENCE GTA 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.560 174.700 -0.233 0.000 1.109 45 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 45 T CB 0.000 68.818 68.868 -0.083 0.000 0.612 46 Y N 1.577 121.838 120.300 -0.067 0.000 2.393 46 Y HA 0.617 5.167 4.550 -0.000 0.000 0.341 46 Y C 0.391 176.208 175.900 -0.139 0.000 0.988 46 Y CA -1.152 56.895 58.100 -0.090 0.000 1.078 46 Y CB 1.579 39.992 38.460 -0.078 0.000 1.203 46 Y HN 0.512 nan 8.280 nan 0.000 0.453 47 Q N 2.700 122.449 119.800 -0.085 0.000 2.274 47 Q HA 0.082 4.421 4.340 -0.000 0.000 0.280 47 Q C -0.876 174.958 176.000 -0.277 0.000 1.047 47 Q CA 0.338 55.977 55.803 -0.274 0.000 0.907 47 Q CB 0.523 28.973 28.738 -0.481 0.000 1.171 47 Q HN 0.702 nan 8.270 nan 0.000 0.381 48 E N 4.458 124.499 120.200 -0.265 0.000 2.182 48 E HA 0.260 4.610 4.350 -0.000 0.000 0.258 48 E C -1.247 175.249 176.600 -0.173 0.000 0.879 48 E CA -0.687 55.653 56.400 -0.099 0.000 0.754 48 E CB 0.532 30.261 29.700 0.048 0.000 1.162 48 E HN 0.569 nan 8.360 nan 0.000 0.419 49 F N 2.114 122.086 119.950 0.035 0.000 2.484 49 F HA 0.093 4.620 4.527 -0.000 0.000 0.360 49 F C 1.712 177.510 175.800 -0.002 0.000 1.101 49 F CA 0.379 58.376 58.000 -0.006 0.000 1.251 49 F CB 1.382 40.373 39.000 -0.015 0.000 1.132 49 F HN 0.470 nan 8.300 nan 0.000 0.570 50 T N -1.675 112.976 114.554 0.162 0.000 3.043 50 T HA 0.171 4.520 4.350 -0.000 0.000 0.272 50 T C 0.023 174.763 174.700 0.067 0.000 0.990 50 T CA -0.384 61.759 62.100 0.072 0.000 0.897 50 T CB -0.200 68.689 68.868 0.035 0.000 1.111 50 T HN 0.481 nan 8.240 nan 0.000 0.529 51 N N 0.739 119.507 118.700 0.114 0.000 2.454 51 N HA 0.336 5.076 4.740 -0.000 0.000 0.291 51 N C 0.612 176.158 175.510 0.059 0.000 1.079 51 N CA -0.412 52.683 53.050 0.074 0.000 0.893 51 N CB 1.692 40.224 38.487 0.076 0.000 1.512 51 N HN 0.050 nan 8.380 nan 0.000 0.497 52 I N 1.752 122.338 120.570 0.026 0.000 2.145 52 I HA -0.324 3.846 4.170 -0.000 0.000 0.244 52 I C 1.521 177.638 176.117 -0.000 0.000 1.075 52 I CA 1.320 62.626 61.300 0.010 0.000 1.332 52 I CB -0.017 37.990 38.000 0.013 0.000 1.033 52 I HN 0.561 nan 8.210 nan 0.000 0.410 53 D N 0.326 120.734 120.400 0.014 0.000 2.123 53 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 53 D C 2.200 178.505 176.300 0.009 0.000 0.992 53 D CA 1.361 55.369 54.000 0.014 0.000 0.833 53 D CB -0.258 40.555 40.800 0.023 0.000 0.954 53 D HN 0.531 nan 8.370 nan 0.000 0.455 54 Q N 0.298 120.119 119.800 0.035 0.000 2.119 54 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 54 Q C 2.290 178.240 176.000 -0.083 0.000 0.972 54 Q CA 0.957 56.803 55.803 0.072 0.000 0.847 54 Q CB -0.039 28.815 28.738 0.194 0.000 0.903 54 Q HN 0.181 nan 8.270 nan 0.000 0.433 55 A N 1.635 124.290 122.820 -0.276 0.000 1.883 55 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 55 A C 1.960 179.281 177.584 -0.438 0.000 1.186 55 A CA 1.578 53.133 52.037 -0.803 0.000 0.624 55 A CB -0.349 18.364 19.000 -0.480 0.000 0.822 55 A HN 0.180 nan 8.150 nan 0.000 0.444 56 K N -0.499 119.794 120.400 -0.179 0.000 2.063 56 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 56 K C 2.348 178.873 176.600 -0.126 0.000 1.048 56 K CA 1.163 57.399 56.287 -0.083 0.000 0.928 56 K CB -0.351 32.159 32.500 0.016 0.000 0.713 56 K HN 0.457 nan 8.250 nan 0.000 0.442 57 A N 0.673 123.450 122.820 -0.072 0.000 1.883 57 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 57 A C 1.939 179.492 177.584 -0.053 0.000 1.186 57 A CA 1.482 53.498 52.037 -0.034 0.000 0.624 57 A CB -0.930 18.084 19.000 0.024 0.000 0.822 57 A HN 0.615 nan 8.150 nan 0.000 0.444 58 W N 0.609 121.770 121.300 -0.231 0.000 2.379 58 W HA -0.024 4.636 4.660 0.000 0.000 0.307 58 W C 2.243 178.556 176.519 -0.343 0.000 1.200 58 W CA 2.012 59.242 57.345 -0.190 0.000 1.297 58 W CB -0.545 28.857 29.460 -0.097 0.000 1.140 58 W HN 0.260 nan 8.180 nan 0.000 0.507 59 G N 0.175 108.669 108.800 -0.510 0.000 2.446 59 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.217 59 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.217 59 G C 1.258 175.751 174.900 -0.679 0.000 1.168 59 G CA 1.373 45.673 45.100 -1.333 0.000 0.771 59 G HN 0.449 nan 8.290 nan 0.000 0.551 60 N N 0.842 119.352 118.700 -0.315 0.000 2.104 60 N HA -0.074 4.666 4.740 -0.000 0.000 0.190 60 N C 2.551 177.975 175.510 -0.142 0.000 1.024 60 N CA 0.923 53.939 53.050 -0.057 0.000 0.853 60 N CB -0.176 38.297 38.487 -0.024 0.000 1.008 60 N HN 0.362 nan 8.380 nan 0.000 0.424 61 A N 1.122 123.787 122.820 -0.259 0.000 1.902 61 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 61 A C 2.131 179.471 177.584 -0.407 0.000 1.181 61 A CA 1.227 53.092 52.037 -0.287 0.000 0.623 61 A CB -0.298 18.527 19.000 -0.292 0.000 0.818 61 A HN 0.197 nan 8.150 nan 0.000 0.443 62 Q N -1.538 117.904 119.800 -0.596 0.000 2.079 62 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 62 Q C 1.955 177.359 176.000 -0.994 0.000 0.974 62 Q CA 1.745 57.135 55.803 -0.688 0.000 0.840 62 Q CB -0.829 27.473 28.738 -0.727 0.000 0.898 62 Q HN 0.817 nan 8.270 nan 0.000 0.430 63 Y N 2.255 122.059 120.300 -0.827 0.000 2.165 63 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 63 Y C 1.915 177.474 175.900 -0.569 0.000 1.155 63 Y CA 1.746 59.358 58.100 -0.815 0.000 1.164 63 Y CB -0.047 38.307 38.460 -0.176 0.000 0.978 63 Y HN 0.047 nan 8.280 nan 0.000 0.513 64 K N -0.023 120.142 120.400 -0.391 0.000 2.211 64 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 64 K C 1.723 178.124 176.600 -0.332 0.000 1.047 64 K CA 1.755 57.862 56.287 -0.300 0.000 0.935 64 K CB -0.133 32.269 32.500 -0.163 0.000 0.728 64 K HN 0.346 nan 8.250 nan 0.000 0.452 65 K N -0.583 119.577 120.400 -0.401 0.000 2.379 65 K HA 0.028 4.348 4.320 -0.000 0.000 0.194 65 K C 1.326 177.851 176.600 -0.126 0.000 1.031 65 K CA 0.225 56.368 56.287 -0.240 0.000 1.037 65 K CB 0.211 32.599 32.500 -0.187 0.000 0.824 65 K HN 0.061 nan 8.250 nan 0.000 0.516 66 Y N 1.146 121.303 120.300 -0.240 0.000 2.181 66 Y HA -0.073 4.477 4.550 -0.000 0.000 0.288 66 Y C 1.817 177.602 175.900 -0.192 0.000 1.146 66 Y CA 0.980 58.949 58.100 -0.219 0.000 1.164 66 Y CB -1.013 37.273 38.460 -0.289 0.000 0.982 66 Y HN 0.274 nan 8.280 nan 0.000 0.515 67 G N 0.560 109.318 108.800 -0.070 0.000 2.272 67 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.280 67 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.280 67 G C -0.097 174.769 174.900 -0.057 0.000 1.067 67 G CA 0.142 45.199 45.100 -0.072 0.000 0.902 67 G HN 0.291 nan 8.290 nan 0.000 0.500 68 L N 0.960 122.140 121.223 -0.071 0.000 2.456 68 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 68 L C 1.625 178.474 176.870 -0.036 0.000 1.189 68 L CA 0.250 55.056 54.840 -0.055 0.000 0.846 68 L CB 0.682 42.717 42.059 -0.040 0.000 1.111 68 L HN 0.560 nan 8.230 nan 0.000 0.475 69 S N 2.088 117.770 115.700 -0.031 0.000 2.608 69 S HA 0.087 4.557 4.470 -0.000 0.000 0.261 69 S C 0.943 175.538 174.600 -0.008 0.000 1.314 69 S CA -0.507 57.682 58.200 -0.018 0.000 0.992 69 S CB 1.136 64.326 63.200 -0.017 0.000 0.935 69 S HN 0.729 nan 8.310 nan 0.000 0.564 70 K N 0.615 121.014 120.400 -0.003 0.000 2.063 70 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 70 K C 2.166 178.768 176.600 0.003 0.000 1.048 70 K CA 1.665 57.954 56.287 0.004 0.000 0.928 70 K CB -0.599 31.902 32.500 0.003 0.000 0.713 70 K HN 0.620 nan 8.250 nan 0.000 0.442 71 S N 1.015 116.715 115.700 -0.000 0.000 2.368 71 S HA -0.135 4.334 4.470 -0.000 0.000 0.225 71 S C 1.604 176.202 174.600 -0.004 0.000 1.030 71 S CA 1.480 59.681 58.200 0.001 0.000 0.999 71 S CB -0.191 63.010 63.200 0.003 0.000 0.844 71 S HN 0.414 nan 8.310 nan 0.000 0.459 72 E N 1.080 121.271 120.200 -0.015 0.000 2.072 72 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 72 E C 2.125 178.708 176.600 -0.029 0.000 0.985 72 E CA 0.890 57.269 56.400 -0.036 0.000 0.801 72 E CB -0.105 29.560 29.700 -0.059 0.000 0.750 72 E HN 0.433 nan 8.360 nan 0.000 0.452 73 K N 1.019 121.418 120.400 -0.002 0.000 2.026 73 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 73 K C 2.120 178.726 176.600 0.011 0.000 1.048 73 K CA 1.343 57.645 56.287 0.026 0.000 0.929 73 K CB -0.093 32.439 32.500 0.055 0.000 0.713 73 K HN 0.118 nan 8.250 nan 0.000 0.439 74 E N 0.422 120.627 120.200 0.007 0.000 2.118 74 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 74 E C 1.991 178.597 176.600 0.010 0.000 0.992 74 E CA 1.161 57.565 56.400 0.007 0.000 0.804 74 E CB -0.089 29.615 29.700 0.007 0.000 0.741 74 E HN 0.355 nan 8.360 nan 0.000 0.458 75 A N 0.723 123.547 122.820 0.005 0.000 1.968 75 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 75 A C 2.104 179.697 177.584 0.016 0.000 1.169 75 A CA 0.813 52.858 52.037 0.013 0.000 0.638 75 A CB -0.361 18.639 19.000 0.001 0.000 0.812 75 A HN 0.133 nan 8.150 nan 0.000 0.446 76 I N -0.535 120.026 120.570 -0.016 0.000 2.233 76 I HA -0.181 3.989 4.170 -0.000 0.000 0.243 76 I C 2.330 178.478 176.117 0.052 0.000 1.093 76 I CA 0.945 62.234 61.300 -0.017 0.000 1.380 76 I CB -0.323 37.639 38.000 -0.064 0.000 1.067 76 I HN 0.136 nan 8.210 nan 0.000 0.413 77 V N 0.087 120.014 119.914 0.021 0.000 2.287 77 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 77 V C 2.621 178.731 176.094 0.027 0.000 1.053 77 V CA 2.340 64.644 62.300 0.006 0.000 1.027 77 V CB -0.727 31.084 31.823 -0.021 0.000 0.646 77 V HN 0.463 nan 8.190 nan 0.000 0.447 78 S N -1.163 114.559 115.700 0.037 0.000 2.368 78 S HA -0.273 4.197 4.470 -0.000 0.000 0.225 78 S C 2.013 176.652 174.600 0.065 0.000 1.030 78 S CA 1.966 60.190 58.200 0.040 0.000 0.999 78 S CB -0.502 62.724 63.200 0.042 0.000 0.844 78 S HN 0.704 nan 8.310 nan 0.000 0.459 79 Y N 2.402 122.692 120.300 -0.016 0.000 2.274 79 Y HA -0.134 4.416 4.550 -0.000 0.000 0.290 79 Y C 2.594 178.514 175.900 0.034 0.000 1.145 79 Y CA 2.187 60.278 58.100 -0.015 0.000 1.203 79 Y CB -0.881 37.517 38.460 -0.103 0.000 0.984 79 Y HN 0.490 nan 8.280 nan 0.000 0.533 80 T N -2.491 112.138 114.554 0.124 0.000 2.995 80 T HA -0.087 4.262 4.350 -0.000 0.000 0.269 80 T C 1.535 176.337 174.700 0.169 0.000 1.091 80 T CA 1.331 63.508 62.100 0.129 0.000 1.128 80 T CB -0.245 68.747 68.868 0.206 0.000 0.891 80 T HN 0.394 nan 8.240 nan 0.000 0.492 81 K N 1.315 121.773 120.400 0.096 0.000 2.314 81 K HA 0.143 4.463 4.320 -0.000 0.000 0.198 81 K C 1.527 178.162 176.600 0.058 0.000 1.045 81 K CA 0.894 57.273 56.287 0.152 0.000 0.988 81 K CB 0.385 32.913 32.500 0.047 0.000 0.783 81 K HN 0.530 nan 8.250 nan 0.000 0.484 82 S N -1.067 114.596 115.700 -0.062 0.000 3.031 82 S HA 0.364 4.834 4.470 -0.000 0.000 0.253 82 S C 1.328 175.807 174.600 -0.201 0.000 0.996 82 S CA -0.146 58.001 58.200 -0.088 0.000 1.098 82 S CB 0.866 64.042 63.200 -0.040 0.000 1.042 82 S HN 0.159 nan 8.310 nan 0.000 0.593 83 A N 3.196 125.764 122.820 -0.420 0.000 1.884 83 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 83 A C 2.480 179.947 177.584 -0.194 0.000 1.197 83 A CA 2.520 54.172 52.037 -0.642 0.000 0.637 83 A CB -1.549 16.961 19.000 -0.817 0.000 0.827 83 A HN 1.052 nan 8.150 nan 0.000 0.450 84 S N -0.012 115.623 115.700 -0.110 0.000 2.370 84 S HA -0.261 4.209 4.470 -0.000 0.000 0.226 84 S C 1.832 176.429 174.600 -0.004 0.000 1.033 84 S CA 1.742 59.929 58.200 -0.022 0.000 1.011 84 S CB -0.495 62.697 63.200 -0.012 0.000 0.852 84 S HN 0.644 nan 8.310 nan 0.000 0.457 85 E N 1.834 122.018 120.200 -0.027 0.000 2.031 85 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 85 E C 1.851 178.437 176.600 -0.024 0.000 0.994 85 E CA 1.542 57.924 56.400 -0.029 0.000 0.800 85 E CB -0.646 29.030 29.700 -0.040 0.000 0.752 85 E HN 0.666 nan 8.360 nan 0.000 0.447 86 I N 0.781 121.356 120.570 0.008 0.000 2.127 86 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 86 I C 1.951 178.168 176.117 0.167 0.000 1.075 86 I CA 1.342 62.699 61.300 0.095 0.000 1.334 86 I CB -0.497 37.639 38.000 0.228 0.000 1.040 86 I HN 0.178 nan 8.210 nan 0.000 0.405 87 N N 1.154 119.976 118.700 0.205 0.000 2.223 87 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 87 N C 1.842 177.442 175.510 0.149 0.000 1.016 87 N CA 1.510 54.693 53.050 0.222 0.000 0.863 87 N CB -0.718 37.911 38.487 0.235 0.000 0.983 87 N HN 0.453 nan 8.380 nan 0.000 0.429 88 G N 1.594 110.449 108.800 0.091 0.000 2.421 88 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 88 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 88 G C 1.556 176.484 174.900 0.047 0.000 1.171 88 G CA 0.607 45.745 45.100 0.064 0.000 0.775 88 G HN 0.317 nan 8.290 nan 0.000 0.543 89 K N -0.012 120.381 120.400 -0.012 0.000 2.148 89 K HA 0.109 4.429 4.320 -0.000 0.000 0.204 89 K C 2.487 179.180 176.600 0.156 0.000 1.050 89 K CA 0.503 56.747 56.287 -0.072 0.000 0.942 89 K CB -0.246 31.972 32.500 -0.469 0.000 0.724 89 K HN 0.268 nan 8.250 nan 0.000 0.446 90 L N 0.714 122.074 121.223 0.228 0.000 2.056 90 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 90 L C 2.558 179.505 176.870 0.129 0.000 1.078 90 L CA 1.265 56.275 54.840 0.282 0.000 0.749 90 L CB -0.323 41.879 42.059 0.240 0.000 0.901 90 L HN 0.163 nan 8.230 nan 0.000 0.433 91 R N -0.355 120.233 120.500 0.145 0.000 2.092 91 R HA -0.189 4.151 4.340 -0.000 0.000 0.231 91 R C 2.195 178.508 176.300 0.021 0.000 1.119 91 R CA 1.216 57.399 56.100 0.139 0.000 0.970 91 R CB -0.341 30.070 30.300 0.186 0.000 0.864 91 R HN 0.441 nan 8.270 nan 0.000 0.440 92 Q N 0.668 120.495 119.800 0.044 0.000 2.226 92 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 92 Q C 0.783 176.783 176.000 0.001 0.000 0.975 92 Q CA 1.230 57.050 55.803 0.028 0.000 0.866 92 Q CB 0.221 28.982 28.738 0.038 0.000 0.915 92 Q HN 0.273 nan 8.270 nan 0.000 0.440 93 N N -0.036 118.664 118.700 -0.000 0.000 2.204 93 N HA 0.081 4.821 4.740 -0.000 0.000 0.219 93 N C -0.855 174.523 175.510 -0.221 0.000 1.151 93 N CA 0.073 53.102 53.050 -0.033 0.000 0.867 93 N CB 0.798 39.355 38.487 0.116 0.000 1.043 93 N HN 0.142 nan 8.380 nan 0.000 0.516 94 K N 0.211 120.321 120.400 -0.483 0.000 3.077 94 K HA -0.233 4.087 4.320 -0.000 0.000 0.264 94 K C 0.780 176.900 176.600 -0.799 0.000 1.008 94 K CA 0.471 56.023 56.287 -1.225 0.000 0.740 94 K CB -1.661 30.383 32.500 -0.761 0.000 1.273 94 K HN 0.460 nan 8.250 nan 0.000 0.477 95 G N -1.353 107.228 108.800 -0.365 0.000 2.199 95 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.254 95 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.254 95 G C 0.191 174.998 174.900 -0.156 0.000 0.982 95 G CA 0.064 45.118 45.100 -0.077 0.000 0.632 95 G HN 0.273 nan 8.290 nan 0.000 0.529 96 V N 2.765 122.554 119.914 -0.208 0.000 2.405 96 V HA 0.391 4.511 4.120 -0.000 0.000 0.264 96 V C 1.743 177.522 176.094 -0.524 0.000 1.048 96 V CA 0.459 62.605 62.300 -0.258 0.000 0.966 96 V CB 0.851 32.571 31.823 -0.172 0.000 1.015 96 V HN 0.560 nan 8.190 nan 0.000 0.477 97 I N 1.180 121.353 120.570 -0.660 0.000 3.883 97 I HA 0.153 4.323 4.170 -0.000 0.000 0.326 97 I C 1.557 177.277 176.117 -0.661 0.000 1.283 97 I CA 0.276 60.825 61.300 -1.251 0.000 1.161 97 I CB -0.172 37.318 38.000 -0.850 0.000 1.012 97 I HN 0.451 nan 8.210 nan 0.000 0.421 98 N N 2.857 121.356 118.700 -0.335 0.000 2.132 98 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 98 N C 1.860 177.331 175.510 -0.064 0.000 1.015 98 N CA 2.038 54.999 53.050 -0.149 0.000 0.864 98 N CB -0.622 37.804 38.487 -0.101 0.000 1.006 98 N HN 0.610 nan 8.380 nan 0.000 0.430 99 G N -1.396 107.383 108.800 -0.034 0.000 2.985 99 G HA2 0.040 4.000 3.960 -0.000 0.000 0.209 99 G HA3 0.040 4.000 3.960 -0.000 0.000 0.209 99 G C 0.030 175.100 174.900 0.282 0.000 1.165 99 G CA -0.300 44.864 45.100 0.108 0.000 0.776 99 G HN 0.023 nan 8.290 nan 0.000 0.541 100 F N 0.997 120.957 119.950 0.016 0.000 2.440 100 F HA 0.370 4.897 4.527 -0.000 0.000 0.323 100 F C -1.688 174.127 175.800 0.025 0.000 1.192 100 F CA -3.282 54.733 58.000 0.025 0.000 1.252 100 F CB 0.062 39.084 39.000 0.037 0.000 1.214 100 F HN -0.142 nan 8.300 nan 0.000 0.578 101 P HA 0.140 nan 4.420 nan 0.000 0.272 101 P C 0.513 177.891 177.300 0.129 0.000 1.223 101 P CA 0.097 63.270 63.100 0.121 0.000 0.784 101 P CB 0.562 32.303 31.700 0.068 0.000 0.923 102 S N 1.016 116.769 115.700 0.088 0.000 2.372 102 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 102 S C 1.631 176.280 174.600 0.081 0.000 1.044 102 S CA 1.584 59.829 58.200 0.075 0.000 1.050 102 S CB -0.825 62.406 63.200 0.051 0.000 0.901 102 S HN 0.557 nan 8.310 nan 0.000 0.447 103 N N 1.143 119.887 118.700 0.073 0.000 2.120 103 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 103 N C 1.673 177.242 175.510 0.097 0.000 1.024 103 N CA 0.779 53.871 53.050 0.070 0.000 0.852 103 N CB -0.566 37.952 38.487 0.053 0.000 1.003 103 N HN 0.246 nan 8.380 nan 0.000 0.424 104 L N 1.500 122.798 121.223 0.124 0.000 2.093 104 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 104 L C 2.018 179.034 176.870 0.244 0.000 1.085 104 L CA 1.084 56.031 54.840 0.179 0.000 0.755 104 L CB -0.472 41.691 42.059 0.173 0.000 0.904 104 L HN 0.085 nan 8.230 nan 0.000 0.435 105 I N -0.498 120.204 120.570 0.221 0.000 2.179 105 I HA -0.344 3.826 4.170 -0.000 0.000 0.242 105 I C 2.561 178.751 176.117 0.121 0.000 1.088 105 I CA 1.641 63.036 61.300 0.159 0.000 1.357 105 I CB -0.450 37.604 38.000 0.090 0.000 1.051 105 I HN 0.314 nan 8.210 nan 0.000 0.409 106 K N 0.942 121.402 120.400 0.100 0.000 2.063 106 K HA -0.293 4.027 4.320 -0.000 0.000 0.208 106 K C 2.235 178.888 176.600 0.087 0.000 1.048 106 K CA 1.890 58.223 56.287 0.077 0.000 0.928 106 K CB -0.156 32.381 32.500 0.061 0.000 0.713 106 K HN 0.325 nan 8.250 nan 0.000 0.442 107 Q N 0.332 120.197 119.800 0.107 0.000 2.079 107 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 107 Q C 1.934 178.019 176.000 0.141 0.000 0.974 107 Q CA 1.531 57.399 55.803 0.107 0.000 0.840 107 Q CB 0.101 28.908 28.738 0.114 0.000 0.898 107 Q HN 0.205 nan 8.270 nan 0.000 0.430 108 V N 1.350 121.391 119.914 0.212 0.000 2.343 108 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 108 V C 2.026 178.258 176.094 0.229 0.000 1.051 108 V CA 2.234 64.713 62.300 0.298 0.000 1.036 108 V CB -0.545 31.473 31.823 0.324 0.000 0.654 108 V HN 0.421 nan 8.190 nan 0.000 0.451 109 E N -0.205 120.082 120.200 0.146 0.000 2.077 109 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 109 E C 2.253 178.907 176.600 0.090 0.000 0.989 109 E CA 1.136 57.599 56.400 0.104 0.000 0.800 109 E CB -0.162 29.578 29.700 0.066 0.000 0.746 109 E HN 0.498 nan 8.360 nan 0.000 0.452 110 L N 0.615 121.881 121.223 0.070 0.000 2.093 110 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 110 L C 2.392 179.266 176.870 0.007 0.000 1.085 110 L CA 0.795 55.653 54.840 0.031 0.000 0.755 110 L CB -0.253 41.817 42.059 0.019 0.000 0.904 110 L HN 0.190 nan 8.230 nan 0.000 0.435 111 L N -0.663 120.573 121.223 0.022 0.000 2.017 111 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 111 L C 2.269 179.211 176.870 0.119 0.000 1.073 111 L CA 1.122 55.927 54.840 -0.059 0.000 0.745 111 L CB -0.658 41.278 42.059 -0.205 0.000 0.894 111 L HN 0.287 nan 8.230 nan 0.000 0.432 112 D N 0.152 120.718 120.400 0.276 0.000 2.117 112 D HA -0.216 4.424 4.640 -0.000 0.000 0.197 112 D C 2.089 178.537 176.300 0.246 0.000 0.987 112 D CA 1.250 55.462 54.000 0.354 0.000 0.829 112 D CB -0.065 40.873 40.800 0.230 0.000 0.961 112 D HN 0.230 nan 8.370 nan 0.000 0.460 113 K N 0.688 121.159 120.400 0.118 0.000 2.148 113 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 113 K C 2.089 178.693 176.600 0.006 0.000 1.050 113 K CA 0.914 57.237 56.287 0.060 0.000 0.942 113 K CB 0.106 32.623 32.500 0.029 0.000 0.724 113 K HN -0.129 nan 8.250 nan 0.000 0.446 114 S N 0.501 116.153 115.700 -0.080 0.000 2.402 114 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 114 S C 1.340 175.750 174.600 -0.316 0.000 1.030 114 S CA 1.233 59.287 58.200 -0.243 0.000 1.003 114 S CB -0.347 62.614 63.200 -0.399 0.000 0.813 114 S HN 0.285 nan 8.310 nan 0.000 0.477 115 F N 2.097 121.998 119.950 -0.082 0.000 2.641 115 F HA 0.042 4.569 4.527 -0.000 0.000 0.298 115 F C 1.818 177.579 175.800 -0.066 0.000 1.146 115 F CA 0.203 58.153 58.000 -0.084 0.000 1.464 115 F CB -0.861 38.119 39.000 -0.033 0.000 1.101 115 F HN 0.270 nan 8.300 nan 0.000 0.585 116 N N -0.051 118.690 118.700 0.069 0.000 2.396 116 N HA -0.117 4.623 4.740 -0.000 0.000 0.180 116 N C 1.380 176.893 175.510 0.004 0.000 1.028 116 N CA 0.699 53.775 53.050 0.043 0.000 0.893 116 N CB -0.010 38.492 38.487 0.025 0.000 0.967 116 N HN 0.290 nan 8.380 nan 0.000 0.440 117 K N -0.262 120.102 120.400 -0.060 0.000 2.360 117 K HA 0.237 4.557 4.320 -0.000 0.000 0.196 117 K C -0.128 176.375 176.600 -0.161 0.000 1.049 117 K CA 0.259 56.498 56.287 -0.080 0.000 1.049 117 K CB 0.659 33.099 32.500 -0.099 0.000 0.881 117 K HN 0.089 nan 8.250 nan 0.000 0.542 118 M N 2.454 121.899 119.600 -0.258 0.000 2.043 118 M HA 0.299 4.779 4.480 -0.000 0.000 0.322 118 M C -0.963 175.343 176.300 0.009 0.000 0.962 118 M CA -0.436 54.634 55.300 -0.383 0.000 0.927 118 M CB 1.206 33.334 32.600 -0.788 0.000 1.466 118 M HN -0.226 nan 8.290 nan 0.000 0.412 119 K N 1.307 121.772 120.400 0.109 0.000 2.426 119 K HA 0.468 4.788 4.320 -0.000 0.000 0.251 119 K C -0.586 176.152 176.600 0.229 0.000 0.941 119 K CA -0.718 55.669 56.287 0.167 0.000 0.808 119 K CB 2.392 34.970 32.500 0.130 0.000 1.265 119 K HN 0.479 nan 8.250 nan 0.000 0.432 120 T N 2.503 117.212 114.554 0.258 0.000 2.832 120 T HA 0.189 4.539 4.350 -0.000 0.000 0.296 120 T C -1.550 173.320 174.700 0.284 0.000 0.968 120 T CA -1.533 60.780 62.100 0.354 0.000 1.107 120 T CB 0.432 69.525 68.868 0.375 0.000 0.916 120 T HN 0.280 nan 8.240 nan 0.000 0.517 121 P HA 0.104 nan 4.420 nan 0.000 0.245 121 P C -0.172 177.251 177.300 0.206 0.000 1.212 121 P CA 0.382 63.619 63.100 0.229 0.000 0.774 121 P CB 0.065 31.892 31.700 0.212 0.000 0.999 122 E N -1.551 118.786 120.200 0.229 0.000 2.430 122 E HA 0.337 4.687 4.350 -0.000 0.000 0.279 122 E C -0.981 175.658 176.600 0.065 0.000 1.003 122 E CA -1.132 55.335 56.400 0.111 0.000 0.801 122 E CB 0.152 29.907 29.700 0.091 0.000 1.313 122 E HN -0.292 nan 8.360 nan 0.000 0.459 123 N N 1.049 119.719 118.700 -0.049 0.000 2.468 123 N HA 0.258 4.997 4.740 -0.000 0.000 0.265 123 N C -0.677 174.858 175.510 0.043 0.000 1.199 123 N CA 0.221 53.221 53.050 -0.084 0.000 0.928 123 N CB 0.640 38.766 38.487 -0.602 0.000 1.059 123 N HN 0.494 nan 8.380 nan 0.000 0.467 124 I N 1.266 121.963 120.570 0.211 0.000 2.865 124 I HA 0.342 4.512 4.170 -0.000 0.000 0.302 124 I C -1.006 175.182 176.117 0.119 0.000 1.140 124 I CA -0.903 60.454 61.300 0.095 0.000 1.021 124 I CB 2.157 40.162 38.000 0.007 0.000 1.233 124 I HN 0.260 nan 8.210 nan 0.000 0.427 125 M N 7.114 126.721 119.600 0.012 0.000 2.129 125 M HA 0.490 4.970 4.480 -0.000 0.000 0.348 125 M C -1.568 174.645 176.300 -0.144 0.000 1.116 125 M CA -0.585 54.631 55.300 -0.140 0.000 1.022 125 M CB 1.059 33.542 32.600 -0.196 0.000 1.599 125 M HN 0.423 nan 8.290 nan 0.000 0.449 126 L N 4.080 125.182 121.223 -0.202 0.000 2.333 126 L HA 0.681 5.021 4.340 -0.000 0.000 0.269 126 L C -1.259 175.439 176.870 -0.287 0.000 1.010 126 L CA -0.773 54.049 54.840 -0.031 0.000 0.818 126 L CB 1.874 44.012 42.059 0.132 0.000 1.306 126 L HN 0.559 nan 8.230 nan 0.000 0.430 127 F N 0.485 120.499 119.950 0.106 0.000 2.579 127 F HA 0.754 5.281 4.527 -0.000 0.000 0.324 127 F C -0.014 175.795 175.800 0.015 0.000 1.058 127 F CA -0.766 57.247 58.000 0.021 0.000 0.944 127 F CB 1.869 40.876 39.000 0.012 0.000 1.245 127 F HN 0.289 nan 8.300 nan 0.000 0.477 128 R N 0.106 120.672 120.500 0.110 0.000 2.629 128 R HA 0.628 4.968 4.340 -0.000 0.000 0.266 128 R C -1.434 174.825 176.300 -0.068 0.000 1.051 128 R CA -0.758 55.338 56.100 -0.007 0.000 0.895 128 R CB 2.054 32.360 30.300 0.010 0.000 1.246 128 R HN 0.921 nan 8.270 nan 0.000 0.459 129 G N 2.011 110.778 108.800 -0.055 0.000 2.415 129 G HA2 0.451 4.411 3.960 -0.000 0.000 0.327 129 G HA3 0.451 4.411 3.960 -0.000 0.000 0.327 129 G C -1.168 173.691 174.900 -0.068 0.000 1.182 129 G CA -0.278 44.817 45.100 -0.009 0.000 0.924 129 G HN 0.534 nan 8.290 nan 0.000 0.470 130 D N 0.562 120.893 120.400 -0.115 0.000 2.601 130 D HA 0.300 4.940 4.640 -0.000 0.000 0.230 130 D C -0.867 175.429 176.300 -0.007 0.000 1.106 130 D CA -0.379 53.552 54.000 -0.115 0.000 0.873 130 D CB 2.871 43.438 40.800 -0.390 0.000 1.515 130 D HN 0.242 nan 8.370 nan 0.000 0.468 131 D N 0.525 120.962 120.400 0.063 0.000 2.340 131 D HA 0.196 4.836 4.640 -0.000 0.000 0.251 131 D C -1.460 174.918 176.300 0.131 0.000 1.080 131 D CA -1.570 52.483 54.000 0.088 0.000 0.971 131 D CB 1.293 42.147 40.800 0.090 0.000 1.137 131 D HN -0.066 nan 8.370 nan 0.000 0.475 132 P HA -0.205 nan 4.420 nan 0.000 0.218 132 P C 0.911 178.331 177.300 0.200 0.000 1.152 132 P CA 1.823 65.022 63.100 0.165 0.000 0.857 132 P CB 0.145 31.945 31.700 0.168 0.000 0.787 133 A N -1.696 121.232 122.820 0.180 0.000 2.125 133 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 133 A C 2.106 179.788 177.584 0.163 0.000 1.156 133 A CA 1.162 53.303 52.037 0.173 0.000 0.671 133 A CB -1.800 17.282 19.000 0.136 0.000 0.794 133 A HN 0.250 nan 8.150 nan 0.000 0.459 134 Y N 0.406 120.740 120.300 0.056 0.000 2.274 134 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 134 Y C 1.581 177.468 175.900 -0.021 0.000 1.145 134 Y CA 1.761 59.867 58.100 0.011 0.000 1.203 134 Y CB -0.182 38.257 38.460 -0.036 0.000 0.984 134 Y HN 0.236 nan 8.280 nan 0.000 0.533 135 L N -0.043 121.099 121.223 -0.134 0.000 2.492 135 L HA 0.281 4.621 4.340 -0.000 0.000 0.223 135 L C 0.921 177.933 176.870 0.236 0.000 1.132 135 L CA 0.440 55.166 54.840 -0.189 0.000 0.850 135 L CB -0.588 41.148 42.059 -0.539 0.000 0.966 135 L HN 0.424 nan 8.230 nan 0.000 0.454 136 G N -0.998 107.959 108.800 0.263 0.000 2.334 136 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.566 136 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.566 136 G C 0.442 175.516 174.900 0.291 0.000 1.413 136 G CA -0.195 45.092 45.100 0.312 0.000 0.993 136 G HN 0.002 nan 8.290 nan 0.000 0.642 137 T N -1.365 113.288 114.554 0.166 0.000 2.759 137 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 137 T C 1.976 176.719 174.700 0.072 0.000 1.042 137 T CA 2.218 64.382 62.100 0.107 0.000 1.140 137 T CB -0.307 68.597 68.868 0.060 0.000 0.864 137 T HN 1.007 nan 8.240 nan 0.000 0.455 138 E N 1.006 121.209 120.200 0.005 0.000 2.401 138 E HA -0.109 4.241 4.350 -0.000 0.000 0.199 138 E C 1.290 177.719 176.600 -0.285 0.000 1.023 138 E CA 0.830 57.120 56.400 -0.182 0.000 0.859 138 E CB -0.618 28.879 29.700 -0.338 0.000 0.780 138 E HN 0.669 nan 8.360 nan 0.000 0.523 139 F N 0.764 120.749 119.950 0.059 0.000 2.746 139 F HA 0.141 4.668 4.527 -0.000 0.000 0.297 139 F C 2.455 178.297 175.800 0.071 0.000 1.113 139 F CA 0.066 58.110 58.000 0.075 0.000 1.367 139 F CB 0.064 39.129 39.000 0.108 0.000 1.111 139 F HN -0.018 nan 8.300 nan 0.000 0.590 140 Q N 1.360 121.285 119.800 0.208 0.000 2.096 140 Q HA -0.209 4.130 4.340 -0.000 0.000 0.208 140 Q C 0.868 176.933 176.000 0.108 0.000 0.993 140 Q CA 2.059 57.949 55.803 0.145 0.000 0.862 140 Q CB -0.311 28.489 28.738 0.103 0.000 0.915 140 Q HN 0.207 nan 8.270 nan 0.000 0.416 141 N N -1.272 117.475 118.700 0.077 0.000 2.282 141 N HA 0.109 4.849 4.740 -0.000 0.000 0.240 141 N C -0.148 175.393 175.510 0.050 0.000 1.182 141 N CA 0.822 53.905 53.050 0.056 0.000 0.874 141 N CB 1.282 39.789 38.487 0.034 0.000 1.126 141 N HN 0.487 nan 8.380 nan 0.000 0.516 142 T N -3.520 111.077 114.554 0.073 0.000 2.992 142 T HA 0.095 4.445 4.350 -0.000 0.000 0.255 142 T C 1.553 176.331 174.700 0.129 0.000 0.938 142 T CA -0.174 61.964 62.100 0.064 0.000 0.895 142 T CB -0.002 68.863 68.868 -0.005 0.000 1.221 142 T HN -0.047 nan 8.240 nan 0.000 0.512 143 L N 1.209 122.556 121.223 0.206 0.000 2.046 143 L HA 0.418 4.758 4.340 -0.000 0.000 0.208 143 L C 0.453 177.414 176.870 0.151 0.000 1.077 143 L CA 1.499 56.487 54.840 0.246 0.000 0.747 143 L CB -0.455 41.766 42.059 0.270 0.000 0.896 143 L HN 0.352 nan 8.230 nan 0.000 0.432 144 L N -0.162 121.127 121.223 0.110 0.000 2.322 144 L HA 0.295 4.635 4.340 -0.000 0.000 0.279 144 L C 0.300 177.204 176.870 0.056 0.000 1.036 144 L CA -0.736 54.147 54.840 0.072 0.000 0.807 144 L CB 1.119 43.213 42.059 0.058 0.000 1.226 144 L HN 0.069 nan 8.230 nan 0.000 0.433 145 N N -0.177 118.549 118.700 0.043 0.000 2.381 145 N HA 0.185 4.925 4.740 -0.000 0.000 0.289 145 N C 0.884 176.409 175.510 0.025 0.000 1.288 145 N CA -0.216 52.853 53.050 0.033 0.000 0.960 145 N CB 0.622 39.124 38.487 0.026 0.000 1.116 145 N HN 0.461 nan 8.380 nan 0.000 0.557 146 S N -0.167 115.545 115.700 0.019 0.000 2.489 146 S HA 0.083 4.553 4.470 -0.000 0.000 0.228 146 S C 0.590 175.197 174.600 0.011 0.000 0.995 146 S CA 0.471 58.680 58.200 0.015 0.000 0.934 146 S CB -0.126 63.081 63.200 0.012 0.000 0.771 146 S HN 0.398 nan 8.310 nan 0.000 0.522 147 N N 0.211 118.916 118.700 0.010 0.000 2.282 147 N HA 0.212 4.952 4.740 -0.000 0.000 0.240 147 N C 0.782 176.294 175.510 0.003 0.000 1.182 147 N CA 0.507 53.560 53.050 0.005 0.000 0.874 147 N CB 1.161 39.649 38.487 0.002 0.000 1.126 147 N HN 0.431 nan 8.380 nan 0.000 0.516 148 G N 0.546 109.351 108.800 0.008 0.000 2.141 148 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.242 148 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.242 148 G C 0.066 174.967 174.900 0.002 0.000 0.982 148 G CA 0.211 45.314 45.100 0.006 0.000 0.662 148 G HN 0.275 nan 8.290 nan 0.000 0.527 149 T N 2.300 116.856 114.554 0.005 0.000 2.767 149 T HA 0.533 4.883 4.350 -0.000 0.000 0.288 149 T C 0.949 175.654 174.700 0.009 0.000 0.963 149 T CA -0.512 61.587 62.100 -0.002 0.000 1.019 149 T CB 1.148 70.015 68.868 -0.002 0.000 0.923 149 T HN 0.206 nan 8.240 nan 0.000 0.468 150 I N 4.247 124.814 120.570 -0.005 0.000 2.741 150 I HA -0.022 4.148 4.170 -0.000 0.000 0.288 150 I C 1.126 177.267 176.117 0.040 0.000 1.192 150 I CA -0.026 61.284 61.300 0.015 0.000 1.426 150 I CB -0.209 37.769 38.000 -0.038 0.000 1.367 150 I HN 0.638 nan 8.210 nan 0.000 0.563 151 N N 7.108 125.859 118.700 0.085 0.000 2.416 151 N HA -0.004 4.736 4.740 -0.000 0.000 0.265 151 N C 0.933 176.530 175.510 0.145 0.000 1.195 151 N CA 0.077 53.185 53.050 0.098 0.000 0.943 151 N CB 0.755 39.304 38.487 0.104 0.000 1.115 151 N HN 0.470 nan 8.380 nan 0.000 0.481 152 K N 1.947 122.422 120.400 0.125 0.000 2.103 152 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 152 K C 1.473 178.206 176.600 0.222 0.000 1.048 152 K CA 1.571 57.971 56.287 0.188 0.000 0.930 152 K CB 0.059 32.638 32.500 0.132 0.000 0.716 152 K HN 0.539 nan 8.250 nan 0.000 0.444 153 T N 0.971 115.612 114.554 0.146 0.000 2.746 153 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 153 T C 1.968 176.758 174.700 0.150 0.000 1.039 153 T CA 1.356 63.525 62.100 0.115 0.000 1.142 153 T CB -0.212 68.697 68.868 0.068 0.000 0.866 153 T HN 0.344 nan 8.240 nan 0.000 0.444 154 A N 1.223 124.159 122.820 0.193 0.000 1.902 154 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 154 A C 1.994 179.824 177.584 0.410 0.000 1.181 154 A CA 1.422 53.637 52.037 0.297 0.000 0.623 154 A CB -0.986 18.204 19.000 0.317 0.000 0.818 154 A HN 0.481 nan 8.150 nan 0.000 0.443 155 F N 1.246 121.302 119.950 0.177 0.000 2.095 155 F HA -0.186 4.341 4.527 0.000 0.000 0.298 155 F C 2.168 178.041 175.800 0.122 0.000 1.104 155 F CA 2.167 60.242 58.000 0.126 0.000 1.232 155 F CB -0.253 38.793 39.000 0.076 0.000 0.987 155 F HN 0.238 nan 8.300 nan 0.000 0.475 156 E N 0.584 120.756 120.200 -0.047 0.000 2.077 156 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 156 E C 2.132 178.681 176.600 -0.084 0.000 0.989 156 E CA 1.425 57.723 56.400 -0.169 0.000 0.800 156 E CB -0.539 29.146 29.700 -0.025 0.000 0.746 156 E HN 0.353 nan 8.360 nan 0.000 0.452 157 K N 1.340 121.780 120.400 0.065 0.000 2.009 157 K HA -0.089 4.231 4.320 -0.000 0.000 0.210 157 K C 2.001 178.722 176.600 0.201 0.000 1.049 157 K CA 1.746 58.111 56.287 0.131 0.000 0.929 157 K CB -0.600 32.001 32.500 0.168 0.000 0.714 157 K HN 0.052 nan 8.250 nan 0.000 0.440 158 A N 0.799 123.793 122.820 0.290 0.000 1.908 158 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 158 A C 2.183 179.766 177.584 -0.001 0.000 1.181 158 A CA 2.110 54.176 52.037 0.049 0.000 0.627 158 A CB -0.636 18.259 19.000 -0.174 0.000 0.818 158 A HN 0.446 nan 8.150 nan 0.000 0.445 159 K N -0.576 119.723 120.400 -0.169 0.000 2.002 159 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 159 K C 2.248 178.773 176.600 -0.126 0.000 1.048 159 K CA 1.231 57.384 56.287 -0.223 0.000 0.930 159 K CB -0.342 31.866 32.500 -0.486 0.000 0.714 159 K HN 0.396 nan 8.250 nan 0.000 0.438 160 A N 1.378 124.125 122.820 -0.121 0.000 1.908 160 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 160 A C 2.018 179.522 177.584 -0.132 0.000 1.181 160 A CA 1.904 53.880 52.037 -0.101 0.000 0.627 160 A CB -0.462 18.490 19.000 -0.079 0.000 0.818 160 A HN 0.346 nan 8.150 nan 0.000 0.445 161 K N -2.305 117.979 120.400 -0.192 0.000 2.155 161 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 161 K C 0.927 177.174 176.600 -0.589 0.000 1.052 161 K CA 1.413 57.448 56.287 -0.419 0.000 0.948 161 K CB -0.097 32.063 32.500 -0.566 0.000 0.728 161 K HN 0.452 nan 8.250 nan 0.000 0.448 162 F N -0.044 119.853 119.950 -0.089 0.000 2.747 162 F HA 0.182 4.709 4.527 -0.000 0.000 0.305 162 F C 0.210 175.936 175.800 -0.123 0.000 1.065 162 F CA -0.818 57.117 58.000 -0.109 0.000 1.230 162 F CB -0.029 38.908 39.000 -0.104 0.000 1.027 162 F HN -0.123 nan 8.300 nan 0.000 0.607 163 L N 2.434 123.688 121.223 0.053 0.000 2.601 163 L HA 0.027 4.367 4.340 -0.000 0.000 0.277 163 L C 0.870 177.713 176.870 -0.045 0.000 1.219 163 L CA 0.038 54.872 54.840 -0.011 0.000 0.915 163 L CB -0.789 41.251 42.059 -0.032 0.000 1.160 163 L HN 0.464 nan 8.230 nan 0.000 0.494 164 N N 1.988 120.629 118.700 -0.097 0.000 2.735 164 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 164 N C -0.962 174.468 175.510 -0.135 0.000 1.083 164 N CA 1.539 54.539 53.050 -0.082 0.000 0.703 164 N CB -0.618 37.918 38.487 0.081 0.000 1.005 164 N HN 0.796 nan 8.380 nan 0.000 0.550 165 K N -0.511 119.702 120.400 -0.311 0.000 2.400 165 K HA 0.424 4.744 4.320 -0.000 0.000 0.246 165 K C -1.047 175.424 176.600 -0.214 0.000 0.995 165 K CA -0.900 55.299 56.287 -0.146 0.000 0.840 165 K CB 0.949 33.416 32.500 -0.054 0.000 1.293 165 K HN 0.009 nan 8.250 nan 0.000 0.445 166 D N 0.945 121.323 120.400 -0.036 0.000 2.225 166 D HA 0.279 4.919 4.640 -0.000 0.000 0.249 166 D C -0.751 175.450 176.300 -0.165 0.000 1.052 166 D CA -0.127 53.843 54.000 -0.049 0.000 0.909 166 D CB 1.062 41.868 40.800 0.010 0.000 1.186 166 D HN 0.210 nan 8.370 nan 0.000 0.431 167 R N 1.981 122.263 120.500 -0.363 0.000 2.575 167 R HA 0.521 4.861 4.340 -0.000 0.000 0.293 167 R C -1.756 174.172 176.300 -0.621 0.000 0.983 167 R CA -0.906 54.899 56.100 -0.492 0.000 0.887 167 R CB 0.934 30.843 30.300 -0.653 0.000 1.184 167 R HN 0.320 nan 8.270 nan 0.000 0.445 168 L N 3.187 124.135 121.223 -0.458 0.000 2.282 168 L HA 0.495 4.835 4.340 -0.000 0.000 0.288 168 L C -1.013 175.546 176.870 -0.519 0.000 1.033 168 L CA -0.174 54.358 54.840 -0.513 0.000 0.807 168 L CB 1.510 43.235 42.059 -0.556 0.000 1.209 168 L HN 0.666 nan 8.230 nan 0.000 0.423 169 E N 3.259 123.210 120.200 -0.415 0.000 2.145 169 E HA 0.249 4.599 4.350 -0.000 0.000 0.270 169 E C -0.480 175.966 176.600 -0.257 0.000 0.906 169 E CA -0.158 56.102 56.400 -0.234 0.000 0.761 169 E CB 0.802 30.524 29.700 0.037 0.000 1.116 169 E HN 0.555 nan 8.360 nan 0.000 0.408 170 Y N 2.321 122.599 120.300 -0.037 0.000 2.263 170 Y HA 0.184 4.734 4.550 -0.000 0.000 0.292 170 Y C 1.522 177.402 175.900 -0.034 0.000 1.130 170 Y CA 1.196 59.290 58.100 -0.010 0.000 1.179 170 Y CB -0.285 38.196 38.460 0.035 0.000 0.998 170 Y HN 0.572 nan 8.280 nan 0.000 0.532 171 G N -1.686 107.205 108.800 0.151 0.000 2.588 171 G HA2 0.234 4.194 3.960 -0.000 0.000 0.281 171 G HA3 0.234 4.194 3.960 -0.000 0.000 0.281 171 G C -1.147 173.748 174.900 -0.008 0.000 1.236 171 G CA -0.524 44.632 45.100 0.093 0.000 0.969 171 G HN 0.046 nan 8.290 nan 0.000 0.504 172 Y N -1.213 119.207 120.300 0.199 0.000 2.299 172 Y HA 0.382 4.932 4.550 -0.000 0.000 0.335 172 Y C 0.877 176.845 175.900 0.114 0.000 1.287 172 Y CA 0.118 58.285 58.100 0.111 0.000 1.424 172 Y CB 0.907 39.396 38.460 0.048 0.000 1.326 172 Y HN 0.107 nan 8.280 nan 0.000 0.567 173 I N 1.664 122.342 120.570 0.180 0.000 2.390 173 I HA 0.188 4.358 4.170 -0.000 0.000 0.283 173 I C -0.576 175.592 176.117 0.086 0.000 1.016 173 I CA -0.369 60.980 61.300 0.081 0.000 1.151 173 I CB 0.892 38.821 38.000 -0.117 0.000 1.293 173 I HN 0.472 nan 8.210 nan 0.000 0.458 174 S N 4.331 120.115 115.700 0.140 0.000 2.505 174 S HA 0.438 4.908 4.470 -0.000 0.000 0.276 174 S C 0.318 174.935 174.600 0.028 0.000 1.274 174 S CA -0.422 57.845 58.200 0.111 0.000 1.053 174 S CB 0.852 64.124 63.200 0.121 0.000 0.919 174 S HN 0.784 nan 8.310 nan 0.000 0.490 175 T N 0.280 114.868 114.554 0.056 0.000 2.838 175 T HA 0.768 5.118 4.350 -0.000 0.000 0.292 175 T C -0.592 174.187 174.700 0.132 0.000 1.113 175 T CA -0.780 61.376 62.100 0.094 0.000 1.008 175 T CB 1.561 70.515 68.868 0.144 0.000 1.259 175 T HN 0.349 nan 8.240 nan 0.000 0.520 176 S N 0.050 115.873 115.700 0.206 0.000 2.570 176 S HA 0.503 4.973 4.470 -0.000 0.000 0.286 176 S C 1.147 175.961 174.600 0.356 0.000 1.099 176 S CA -0.965 57.384 58.200 0.248 0.000 0.913 176 S CB 1.544 64.869 63.200 0.210 0.000 1.085 176 S HN 0.701 nan 8.310 nan 0.000 0.480 177 L N 0.702 122.125 121.223 0.335 0.000 2.275 177 L HA 0.082 4.422 4.340 -0.000 0.000 0.215 177 L C 0.424 177.532 176.870 0.396 0.000 1.119 177 L CA 1.269 56.326 54.840 0.362 0.000 0.790 177 L CB -0.236 41.929 42.059 0.177 0.000 0.919 177 L HN 0.473 nan 8.230 nan 0.000 0.443 178 M N -1.823 117.895 119.600 0.196 0.000 2.667 178 M HA 0.220 4.700 4.480 -0.000 0.000 0.286 178 M C -0.509 175.599 176.300 -0.319 0.000 1.270 178 M CA -0.675 54.518 55.300 -0.179 0.000 0.826 178 M CB 1.771 34.309 32.600 -0.103 0.000 1.743 178 M HN -0.269 nan 8.290 nan 0.000 0.460 179 N N 2.196 120.481 118.700 -0.692 0.000 2.895 179 N HA 0.211 4.951 4.740 -0.000 0.000 0.277 179 N C -1.017 174.419 175.510 -0.124 0.000 1.185 179 N CA -0.220 52.618 53.050 -0.354 0.000 1.106 179 N CB -0.313 37.919 38.487 -0.426 0.000 1.422 179 N HN 0.520 nan 8.380 nan 0.000 0.521 180 V N 0.593 120.509 119.914 0.003 0.000 2.763 180 V HA 0.036 4.156 4.120 -0.000 0.000 0.306 180 V C 1.728 177.838 176.094 0.026 0.000 1.059 180 V CA -0.097 62.227 62.300 0.040 0.000 1.138 180 V CB 0.720 32.614 31.823 0.118 0.000 0.940 180 V HN 0.479 nan 8.190 nan 0.000 0.489 181 S N 1.839 117.525 115.700 -0.023 0.000 2.400 181 S HA -0.335 4.134 4.470 -0.000 0.000 0.234 181 S C 1.837 176.368 174.600 -0.114 0.000 1.049 181 S CA 2.423 60.589 58.200 -0.056 0.000 1.039 181 S CB -0.460 62.705 63.200 -0.057 0.000 0.856 181 S HN 1.048 nan 8.310 nan 0.000 0.465 182 Q N -1.266 118.419 119.800 -0.191 0.000 2.135 182 Q HA -0.106 4.233 4.340 -0.000 0.000 0.204 182 Q C 1.044 176.652 176.000 -0.653 0.000 0.981 182 Q CA 1.853 57.369 55.803 -0.478 0.000 0.856 182 Q CB -0.087 28.216 28.738 -0.726 0.000 0.902 182 Q HN 0.754 nan 8.270 nan 0.000 0.425 183 F N -1.703 118.229 119.950 -0.030 0.000 2.706 183 F HA 0.394 4.921 4.527 -0.000 0.000 0.308 183 F C 1.746 177.527 175.800 -0.032 0.000 1.095 183 F CA 0.136 58.119 58.000 -0.029 0.000 1.244 183 F CB 0.155 39.146 39.000 -0.016 0.000 1.063 183 F HN 0.049 nan 8.300 nan 0.000 0.582 184 A N 0.465 123.337 122.820 0.086 0.000 2.125 184 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 184 A C 2.355 179.943 177.584 0.007 0.000 1.156 184 A CA 1.625 53.682 52.037 0.034 0.000 0.671 184 A CB -1.192 17.801 19.000 -0.011 0.000 0.794 184 A HN 0.380 nan 8.150 nan 0.000 0.459 185 G N -1.024 107.773 108.800 -0.005 0.000 3.042 185 G HA2 0.166 4.126 3.960 -0.000 0.000 0.212 185 G HA3 0.166 4.126 3.960 -0.000 0.000 0.212 185 G C 0.778 175.677 174.900 -0.001 0.000 1.166 185 G CA -0.494 44.598 45.100 -0.014 0.000 0.767 185 G HN 0.463 nan 8.290 nan 0.000 0.546 186 R N 0.612 121.126 120.500 0.022 0.000 2.694 186 R HA 0.135 4.474 4.340 -0.000 0.000 0.268 186 R C -1.117 175.187 176.300 0.007 0.000 1.061 186 R CA -1.113 55.003 56.100 0.027 0.000 1.133 186 R CB 0.793 31.127 30.300 0.056 0.000 1.020 186 R HN 0.020 nan 8.270 nan 0.000 0.475 187 P HA -0.091 nan 4.420 nan 0.000 0.226 187 P C -0.021 177.273 177.300 -0.011 0.000 1.153 187 P CA 1.406 64.510 63.100 0.005 0.000 0.777 187 P CB 0.356 32.073 31.700 0.029 0.000 0.794 188 I N 0.814 121.365 120.570 -0.032 0.000 2.439 188 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 188 I C -0.202 175.839 176.117 -0.127 0.000 1.021 188 I CA -0.962 60.290 61.300 -0.079 0.000 1.091 188 I CB 2.038 39.975 38.000 -0.105 0.000 1.242 188 I HN -0.281 nan 8.210 nan 0.000 0.439 189 I N 5.166 125.667 120.570 -0.115 0.000 2.378 189 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 189 I C 0.091 176.089 176.117 -0.199 0.000 0.992 189 I CA -0.264 60.969 61.300 -0.111 0.000 1.154 189 I CB 1.720 39.703 38.000 -0.030 0.000 1.315 189 I HN 0.468 nan 8.210 nan 0.000 0.448 190 T N 6.694 121.058 114.554 -0.316 0.000 2.823 190 T HA 0.448 4.798 4.350 -0.000 0.000 0.279 190 T C -0.046 174.294 174.700 -0.600 0.000 0.998 190 T CA -0.833 60.931 62.100 -0.561 0.000 0.994 190 T CB 1.654 69.955 68.868 -0.946 0.000 0.960 190 T HN 0.344 nan 8.240 nan 0.000 0.448 191 K N 2.732 122.750 120.400 -0.638 0.000 2.449 191 K HA 0.408 4.728 4.320 -0.000 0.000 0.257 191 K C -1.202 175.007 176.600 -0.652 0.000 0.989 191 K CA -0.550 55.327 56.287 -0.683 0.000 0.916 191 K CB 0.995 33.205 32.500 -0.482 0.000 1.136 191 K HN 0.383 nan 8.250 nan 0.000 0.439 192 F N 2.174 121.846 119.950 -0.464 0.000 2.404 192 F HA 0.251 4.778 4.527 0.000 0.000 0.345 192 F C 0.701 176.271 175.800 -0.383 0.000 1.110 192 F CA -0.593 57.181 58.000 -0.376 0.000 1.130 192 F CB 1.041 39.849 39.000 -0.320 0.000 1.129 192 F HN 0.124 nan 8.300 nan 0.000 0.500 193 K N 3.419 123.693 120.400 -0.209 0.000 2.268 193 K HA 0.467 4.787 4.320 -0.000 0.000 0.276 193 K C -1.085 175.389 176.600 -0.210 0.000 1.080 193 K CA -0.433 55.518 56.287 -0.560 0.000 0.910 193 K CB 1.270 33.149 32.500 -1.035 0.000 1.163 193 K HN 0.325 nan 8.250 nan 0.000 0.465 194 V N 2.933 122.868 119.914 0.035 0.000 2.370 194 V HA 0.304 4.424 4.120 -0.000 0.000 0.279 194 V C 0.304 176.593 176.094 0.325 0.000 1.029 194 V CA -0.949 61.447 62.300 0.161 0.000 0.870 194 V CB 1.287 33.171 31.823 0.102 0.000 0.984 194 V HN 0.832 nan 8.190 nan 0.000 0.451 195 A N 4.718 127.700 122.820 0.269 0.000 2.407 195 A HA 0.351 4.671 4.320 -0.000 0.000 0.248 195 A C 0.440 178.090 177.584 0.111 0.000 1.082 195 A CA -0.218 51.930 52.037 0.185 0.000 0.785 195 A CB 0.131 19.211 19.000 0.134 0.000 1.020 195 A HN 0.886 nan 8.150 nan 0.000 0.489 196 K N 0.938 121.371 120.400 0.054 0.000 2.527 196 K HA 0.255 4.575 4.320 -0.000 0.000 0.278 196 K C 1.187 177.833 176.600 0.075 0.000 0.981 196 K CA 1.178 57.506 56.287 0.068 0.000 1.009 196 K CB -0.124 32.392 32.500 0.027 0.000 0.895 196 K HN 1.691 nan 8.250 nan 0.000 0.493 197 G N 2.012 110.871 108.800 0.098 0.000 2.225 197 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.254 197 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.254 197 G C -0.087 174.865 174.900 0.086 0.000 0.988 197 G CA 0.305 45.456 45.100 0.085 0.000 0.625 197 G HN 0.651 nan 8.290 nan 0.000 0.527 198 S N 0.980 116.736 115.700 0.094 0.000 2.585 198 S HA 0.424 4.894 4.470 -0.000 0.000 0.273 198 S C 0.566 175.224 174.600 0.096 0.000 1.339 198 S CA -0.282 57.963 58.200 0.076 0.000 1.028 198 S CB 1.021 64.262 63.200 0.068 0.000 0.906 198 S HN 0.435 nan 8.310 nan 0.000 0.528 199 K N 1.734 122.168 120.400 0.056 0.000 2.436 199 K HA 0.402 4.722 4.320 -0.000 0.000 0.282 199 K C -0.314 176.370 176.600 0.141 0.000 1.044 199 K CA 0.091 56.442 56.287 0.107 0.000 1.028 199 K CB 0.284 32.746 32.500 -0.064 0.000 0.919 199 K HN 0.653 nan 8.250 nan 0.000 0.474 200 A N 2.096 125.107 122.820 0.317 0.000 2.547 200 A HA 0.557 4.877 4.320 -0.000 0.000 0.300 200 A C -0.807 176.960 177.584 0.306 0.000 1.061 200 A CA -0.608 51.632 52.037 0.338 0.000 0.808 200 A CB 1.553 20.709 19.000 0.261 0.000 1.304 200 A HN 0.695 nan 8.150 nan 0.000 0.393 201 G N 0.358 109.317 108.800 0.266 0.000 2.643 201 G HA2 0.530 4.490 3.960 -0.000 0.000 0.305 201 G HA3 0.530 4.490 3.960 -0.000 0.000 0.305 201 G C -1.270 173.815 174.900 0.309 0.000 1.387 201 G CA -0.508 44.652 45.100 0.100 0.000 0.982 201 G HN 0.984 nan 8.290 nan 0.000 0.501 202 Y N 4.398 124.944 120.300 0.410 0.000 2.585 202 Y HA 0.324 4.874 4.550 -0.000 0.000 0.354 202 Y C 1.444 177.520 175.900 0.294 0.000 1.024 202 Y CA -0.956 57.332 58.100 0.313 0.000 1.321 202 Y CB 0.584 39.190 38.460 0.243 0.000 1.151 202 Y HN 0.515 nan 8.280 nan 0.000 0.525 203 I N 0.939 121.418 120.570 -0.151 0.000 3.956 203 I HA 0.080 4.250 4.170 -0.000 0.000 0.333 203 I C 1.685 177.563 176.117 -0.399 0.000 1.302 203 I CA 0.179 61.372 61.300 -0.178 0.000 1.122 203 I CB 0.040 37.987 38.000 -0.088 0.000 1.013 203 I HN 0.466 nan 8.210 nan 0.000 0.405 204 D N 3.605 123.577 120.400 -0.712 0.000 2.157 204 D HA -0.203 4.437 4.640 -0.000 0.000 0.191 204 D C -0.378 175.681 176.300 -0.402 0.000 1.004 204 D CA 2.294 55.950 54.000 -0.573 0.000 0.854 204 D CB -1.051 39.244 40.800 -0.841 0.000 0.936 204 D HN 0.265 nan 8.370 nan 0.000 0.446 205 P HA -0.091 nan 4.420 nan 0.000 0.218 205 P C 1.445 178.513 177.300 -0.386 0.000 1.146 205 P CA 1.352 64.170 63.100 -0.471 0.000 0.813 205 P CB -0.244 30.943 31.700 -0.854 0.000 0.778 206 I N -6.352 113.991 120.570 -0.378 0.000 4.081 206 I HA 0.280 4.450 4.170 -0.000 0.000 0.333 206 I C 0.554 176.590 176.117 -0.135 0.000 1.413 206 I CA -0.397 60.781 61.300 -0.203 0.000 1.110 206 I CB 0.129 38.054 38.000 -0.125 0.000 1.082 206 I HN -0.240 nan 8.210 nan 0.000 0.402 207 S N 1.687 117.304 115.700 -0.139 0.000 2.572 207 S HA 0.440 4.910 4.470 -0.000 0.000 0.279 207 S C 1.443 175.973 174.600 -0.117 0.000 1.341 207 S CA 0.341 58.499 58.200 -0.070 0.000 1.043 207 S CB 1.452 64.642 63.200 -0.018 0.000 0.887 207 S HN 0.474 nan 8.310 nan 0.000 0.516 208 A N 3.974 126.681 122.820 -0.188 0.000 2.167 208 A HA 0.286 4.606 4.320 -0.000 0.000 0.214 208 A C 0.209 177.382 177.584 -0.685 0.000 1.151 208 A CA 0.427 52.194 52.037 -0.451 0.000 0.735 208 A CB -0.375 18.259 19.000 -0.610 0.000 0.802 208 A HN 0.702 nan 8.150 nan 0.000 0.467 209 F N -1.329 118.617 119.950 -0.007 0.000 2.522 209 F HA 0.658 5.185 4.527 0.000 0.000 0.324 209 F C 0.519 176.318 175.800 -0.002 0.000 1.077 209 F CA -0.733 57.269 58.000 0.003 0.000 0.944 209 F CB 1.699 40.718 39.000 0.031 0.000 1.175 209 F HN 0.053 nan 8.300 nan 0.000 0.468 210 A N 0.686 123.613 122.820 0.180 0.000 2.282 210 A HA 0.611 4.931 4.320 -0.000 0.000 0.319 210 A C 0.896 178.540 177.584 0.100 0.000 1.121 210 A CA -0.052 52.042 52.037 0.095 0.000 0.836 210 A CB 0.282 19.314 19.000 0.053 0.000 1.146 210 A HN 1.576 nan 8.150 nan 0.000 0.494 211 G N -0.429 108.414 108.800 0.072 0.000 2.155 211 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 211 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 211 G C 0.511 175.473 174.900 0.104 0.000 0.983 211 G CA 0.982 46.124 45.100 0.069 0.000 0.676 211 G HN 0.795 nan 8.290 nan 0.000 0.528 212 Q N -0.643 119.240 119.800 0.138 0.000 2.356 212 Q HA 0.465 4.805 4.340 -0.000 0.000 0.205 212 Q C 1.593 177.689 176.000 0.159 0.000 0.901 212 Q CA 0.088 56.011 55.803 0.199 0.000 0.938 212 Q CB 0.322 29.219 28.738 0.266 0.000 1.081 212 Q HN 0.676 nan 8.270 nan 0.000 0.517 213 L N 2.463 123.761 121.223 0.125 0.000 3.936 213 L HA -0.256 4.084 4.340 -0.000 0.000 0.453 213 L C 0.175 177.151 176.870 0.177 0.000 1.158 213 L CA 0.289 55.250 54.840 0.201 0.000 0.831 213 L CB -1.646 40.560 42.059 0.245 0.000 1.746 213 L HN 0.359 nan 8.230 nan 0.000 0.912 214 E N 1.129 121.334 120.200 0.008 0.000 2.376 214 E HA 0.168 4.518 4.350 -0.000 0.000 0.266 214 E C 0.141 176.774 176.600 0.056 0.000 1.009 214 E CA -0.214 56.209 56.400 0.037 0.000 0.902 214 E CB 0.554 30.268 29.700 0.024 0.000 0.972 214 E HN 0.141 nan 8.360 nan 0.000 0.439 215 M N 5.495 125.209 119.600 0.189 0.000 2.078 215 M HA 0.249 4.729 4.480 -0.000 0.000 0.320 215 M C -0.983 175.425 176.300 0.179 0.000 0.969 215 M CA -0.986 54.475 55.300 0.267 0.000 0.929 215 M CB 1.042 33.850 32.600 0.347 0.000 1.504 215 M HN 0.498 nan 8.290 nan 0.000 0.419 216 L N 5.184 126.504 121.223 0.162 0.000 2.312 216 L HA 0.610 4.950 4.340 -0.000 0.000 0.281 216 L C -1.190 175.855 176.870 0.291 0.000 1.070 216 L CA -0.062 54.872 54.840 0.157 0.000 0.805 216 L CB 0.821 42.902 42.059 0.036 0.000 1.174 216 L HN 0.620 nan 8.230 nan 0.000 0.434 217 L N 6.167 127.485 121.223 0.159 0.000 2.330 217 L HA 0.631 4.971 4.340 -0.000 0.000 0.271 217 L C -2.140 174.616 176.870 -0.189 0.000 1.013 217 L CA -2.022 52.793 54.840 -0.042 0.000 0.816 217 L CB 1.839 43.804 42.059 -0.156 0.000 1.287 217 L HN 0.517 nan 8.230 nan 0.000 0.435 218 P HA 0.082 nan 4.420 nan 0.000 0.272 218 P C -1.026 176.130 177.300 -0.241 0.000 1.230 218 P CA -0.454 62.245 63.100 -0.668 0.000 0.788 218 P CB 0.569 31.693 31.700 -0.960 0.000 0.949 219 R N 0.707 121.037 120.500 -0.283 0.000 2.726 219 R HA 0.110 4.450 4.340 -0.000 0.000 0.272 219 R C 0.069 176.311 176.300 -0.097 0.000 1.097 219 R CA -0.353 55.538 56.100 -0.347 0.000 1.198 219 R CB -0.610 29.261 30.300 -0.716 0.000 1.114 219 R HN 0.581 nan 8.270 nan 0.000 0.550 220 H N -1.382 117.598 119.070 -0.150 0.000 2.791 220 H HA -0.153 4.403 4.556 -0.000 0.000 0.302 220 H C -1.248 173.999 175.328 -0.136 0.000 1.198 220 H CA 0.945 56.922 56.048 -0.120 0.000 1.145 220 H CB -1.169 28.556 29.762 -0.062 0.000 1.385 220 H HN 0.621 nan 8.280 nan 0.000 0.409 221 S N 0.123 115.730 115.700 -0.155 0.000 2.578 221 S HA 0.553 5.022 4.470 -0.000 0.000 0.283 221 S C 0.249 174.757 174.600 -0.154 0.000 1.195 221 S CA -0.161 57.965 58.200 -0.123 0.000 1.050 221 S CB 1.823 64.961 63.200 -0.103 0.000 1.012 221 S HN 0.388 nan 8.310 nan 0.000 0.511 222 T N 3.192 117.678 114.554 -0.113 0.000 2.829 222 T HA 0.619 4.969 4.350 -0.000 0.000 0.280 222 T C -1.215 173.485 174.700 -0.000 0.000 0.999 222 T CA -0.439 61.565 62.100 -0.161 0.000 0.983 222 T CB 0.554 69.328 68.868 -0.158 0.000 0.968 222 T HN 0.568 nan 8.240 nan 0.000 0.446 223 Y N 0.070 120.362 120.300 -0.013 0.000 2.581 223 Y HA 0.755 5.305 4.550 -0.000 0.000 0.345 223 Y C -0.723 175.237 175.900 0.100 0.000 1.036 223 Y CA -1.573 56.563 58.100 0.059 0.000 1.042 223 Y CB 1.068 39.599 38.460 0.117 0.000 1.289 223 Y HN 0.706 nan 8.280 nan 0.000 0.471 224 H N 1.897 121.097 119.070 0.217 0.000 2.511 224 H HA 0.545 5.101 4.556 -0.000 0.000 0.328 224 H C -1.144 174.286 175.328 0.169 0.000 1.044 224 H CA -0.789 55.333 56.048 0.122 0.000 1.212 224 H CB 0.889 30.691 29.762 0.066 0.000 1.428 224 H HN 0.790 nan 8.280 nan 0.000 0.483 225 I N 5.835 126.253 120.570 -0.253 0.000 2.421 225 I HA -0.031 4.138 4.170 -0.000 0.000 0.291 225 I C 0.239 176.256 176.117 -0.167 0.000 1.089 225 I CA 0.140 61.372 61.300 -0.114 0.000 1.354 225 I CB 0.760 38.727 38.000 -0.054 0.000 1.413 225 I HN 0.779 nan 8.210 nan 0.000 0.513 226 D N 4.519 124.938 120.400 0.031 0.000 2.277 226 D HA 0.072 4.712 4.640 -0.000 0.000 0.209 226 D C 0.099 176.426 176.300 0.046 0.000 0.970 226 D CA 0.925 54.989 54.000 0.107 0.000 0.874 226 D CB 0.483 41.352 40.800 0.115 0.000 0.982 226 D HN 0.506 nan 8.370 nan 0.000 0.504 227 D N 0.000 120.407 120.400 0.012 0.000 2.753 227 D HA 0.380 5.020 4.640 -0.000 0.000 0.224 227 D C -0.463 175.851 176.300 0.023 0.000 1.213 227 D CA -0.333 53.678 54.000 0.019 0.000 0.833 227 D CB 2.559 43.366 40.800 0.012 0.000 1.607 227 D HN -0.161 nan 8.370 nan 0.000 0.463 228 M N 1.819 121.459 119.600 0.067 0.000 2.238 228 M HA 0.335 4.815 4.480 -0.000 0.000 0.278 228 M C -0.867 175.604 176.300 0.284 0.000 1.040 228 M CA -0.560 54.823 55.300 0.139 0.000 0.969 228 M CB 3.134 35.795 32.600 0.100 0.000 1.694 228 M HN 0.378 nan 8.290 nan 0.000 0.472 229 R N 2.628 123.295 120.500 0.278 0.000 2.764 229 R HA 0.809 5.149 4.340 -0.000 0.000 0.270 229 R C -1.929 174.309 176.300 -0.104 0.000 1.014 229 R CA -1.022 55.213 56.100 0.225 0.000 0.904 229 R CB 1.606 31.963 30.300 0.094 0.000 1.236 229 R HN 0.623 nan 8.270 nan 0.000 0.466 230 L N 2.128 123.117 121.223 -0.389 0.000 2.371 230 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 230 L C 0.652 177.397 176.870 -0.207 0.000 1.124 230 L CA -0.665 53.890 54.840 -0.475 0.000 0.816 230 L CB 1.624 43.340 42.059 -0.571 0.000 1.129 230 L HN 0.908 nan 8.230 nan 0.000 0.448 231 S N 0.928 116.532 115.700 -0.159 0.000 2.600 231 S HA 0.097 4.567 4.470 -0.000 0.000 0.265 231 S C 1.193 175.745 174.600 -0.081 0.000 1.325 231 S CA -0.496 57.649 58.200 -0.092 0.000 1.002 231 S CB 1.324 64.481 63.200 -0.072 0.000 0.921 231 S HN 0.621 nan 8.310 nan 0.000 0.554 232 S N 1.526 117.194 115.700 -0.053 0.000 2.389 232 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 232 S C 1.314 175.887 174.600 -0.044 0.000 1.052 232 S CA 1.949 60.124 58.200 -0.042 0.000 1.053 232 S CB -0.787 62.395 63.200 -0.029 0.000 0.886 232 S HN 0.993 nan 8.310 nan 0.000 0.456 233 D N -0.231 120.142 120.400 -0.045 0.000 2.328 233 D HA 0.271 4.911 4.640 -0.000 0.000 0.221 233 D C 1.099 177.368 176.300 -0.050 0.000 1.072 233 D CA 0.618 54.594 54.000 -0.041 0.000 0.850 233 D CB -0.780 40.001 40.800 -0.033 0.000 0.922 233 D HN 0.365 nan 8.370 nan 0.000 0.516 234 G N 0.710 109.466 108.800 -0.074 0.000 2.168 234 G HA2 -0.393 3.566 3.960 -0.000 0.000 0.257 234 G HA3 -0.393 3.566 3.960 -0.000 0.000 0.257 234 G C 0.932 175.784 174.900 -0.080 0.000 0.997 234 G CA 0.666 45.710 45.100 -0.093 0.000 0.708 234 G HN 0.481 nan 8.290 nan 0.000 0.520 235 K N -0.878 119.482 120.400 -0.067 0.000 2.354 235 K HA 0.173 4.493 4.320 -0.000 0.000 0.194 235 K C 1.037 177.607 176.600 -0.049 0.000 1.038 235 K CA 0.464 56.723 56.287 -0.047 0.000 1.052 235 K CB 0.466 32.946 32.500 -0.033 0.000 0.861 235 K HN 0.571 nan 8.250 nan 0.000 0.535 236 Q N 0.211 119.967 119.800 -0.073 0.000 2.456 236 Q HA 0.463 4.803 4.340 -0.000 0.000 0.283 236 Q C -1.105 174.833 176.000 -0.104 0.000 1.084 236 Q CA -0.675 55.088 55.803 -0.066 0.000 0.801 236 Q CB 2.818 31.526 28.738 -0.050 0.000 1.434 236 Q HN 0.005 nan 8.270 nan 0.000 0.419 237 I N 2.259 122.788 120.570 -0.067 0.000 2.339 237 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 237 I C -0.748 175.348 176.117 -0.034 0.000 0.994 237 I CA -0.822 60.450 61.300 -0.047 0.000 1.191 237 I CB 1.060 39.101 38.000 0.069 0.000 1.343 237 I HN 0.367 nan 8.210 nan 0.000 0.458 238 I N 7.677 128.230 120.570 -0.030 0.000 2.321 238 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 238 I C 0.118 176.211 176.117 -0.039 0.000 0.998 238 I CA -0.423 60.852 61.300 -0.042 0.000 1.227 238 I CB 1.065 39.045 38.000 -0.033 0.000 1.368 238 I HN 0.382 nan 8.210 nan 0.000 0.466 239 I N 5.485 125.989 120.570 -0.111 0.000 2.404 239 I HA 0.321 4.491 4.170 -0.000 0.000 0.293 239 I C 0.048 176.034 176.117 -0.219 0.000 0.992 239 I CA -0.319 60.897 61.300 -0.140 0.000 1.149 239 I CB 2.011 39.894 38.000 -0.196 0.000 1.315 239 I HN 0.462 nan 8.210 nan 0.000 0.446 240 T N 5.422 119.879 114.554 -0.163 0.000 2.786 240 T HA 0.719 5.068 4.350 -0.000 0.000 0.283 240 T C -0.378 174.229 174.700 -0.154 0.000 0.992 240 T CA -0.532 61.453 62.100 -0.191 0.000 0.954 240 T CB 1.499 70.296 68.868 -0.118 0.000 0.934 240 T HN 0.694 nan 8.240 nan 0.000 0.440 241 A N 2.590 125.288 122.820 -0.203 0.000 2.454 241 A HA 0.799 5.119 4.320 -0.000 0.000 0.302 241 A C -0.186 177.416 177.584 0.030 0.000 1.079 241 A CA -0.832 51.187 52.037 -0.031 0.000 0.731 241 A CB 1.463 20.463 19.000 -0.000 0.000 1.299 241 A HN 0.608 nan 8.150 nan 0.000 0.413 242 T N 2.452 117.086 114.554 0.132 0.000 2.743 242 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 242 T C -0.020 174.786 174.700 0.178 0.000 0.972 242 T CA -0.071 62.084 62.100 0.092 0.000 0.967 242 T CB 0.411 69.333 68.868 0.090 0.000 0.926 242 T HN 0.618 nan 8.240 nan 0.000 0.459 243 M N 4.904 124.576 119.600 0.119 0.000 2.217 243 M HA 0.421 4.901 4.480 -0.000 0.000 0.354 243 M C 0.047 176.398 176.300 0.084 0.000 1.225 243 M CA 0.249 55.608 55.300 0.098 0.000 1.137 243 M CB 0.144 32.729 32.600 -0.025 0.000 1.576 243 M HN 0.657 nan 8.290 nan 0.000 0.461 244 M N 1.704 121.349 119.600 0.074 0.000 2.307 244 M HA 0.608 5.088 4.480 -0.000 0.000 0.211 244 M C 0.811 177.120 176.300 0.015 0.000 1.484 244 M CA -0.101 55.226 55.300 0.045 0.000 1.869 244 M CB -0.082 32.540 32.600 0.038 0.000 1.103 244 M HN 0.745 nan 8.290 nan 0.000 0.901 245 G N -0.378 108.423 108.800 0.001 0.000 3.108 245 G HA2 0.602 4.562 3.960 -0.000 0.000 0.268 245 G HA3 0.602 4.562 3.960 -0.000 0.000 0.268 245 G C -0.627 174.261 174.900 -0.021 0.000 1.361 245 G CA -0.173 44.921 45.100 -0.011 0.000 1.047 245 G HN 0.550 nan 8.290 nan 0.000 0.540 246 T N -2.755 111.794 114.554 -0.008 0.000 2.769 246 T HA 0.727 5.077 4.350 -0.000 0.000 0.258 246 T C 0.972 175.757 174.700 0.141 0.000 1.008 246 T CA 0.391 62.509 62.100 0.031 0.000 1.021 246 T CB 0.612 69.458 68.868 -0.037 0.000 1.788 246 T HN 1.263 nan 8.240 nan 0.000 0.577 247 A N 0.000 122.904 122.820 0.140 0.000 2.254 247 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 247 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 247 A CB 0.000 18.761 19.000 -0.398 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486