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 1nff_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGRLTGKVAL VSGGARGMGA SHVRAMVAEG AKVVFGDILD EEGKAMAAEL DATA SEQUENCE ADAARYVHLD VTQPAQWKAA VDTAVTAFGG LHVLVNNAGI LNIGTIEDYA DATA SEQUENCE LTEWQRILDV NLTGVFLGIR AVVKPMKEAG RGSIINISSI EGLAGTVACH DATA SEQUENCE GYTATKFAVR GLTKSTALEL GPSGIRVNSI HPGLVKTPMT DWVPEDIFQT DATA SEQUENCE ALGRAAEPVE VSNLVVYLAS DESSYSTGAE FVVDGGTVAG LAHN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.200 63.200 0.001 0.000 0.593 3 G N 1.047 109.842 108.800 -0.009 0.000 4.644 3 G HA2 0.332 4.292 3.960 -0.000 0.000 0.307 3 G HA3 0.332 4.292 3.960 -0.000 0.000 0.307 3 G C 0.405 175.294 174.900 -0.018 0.000 1.331 3 G CA -0.362 44.730 45.100 -0.014 0.000 1.059 3 G HN 0.545 nan 8.290 nan 0.000 0.590 4 R N -0.373 120.118 120.500 -0.015 0.000 2.293 4 R HA 0.095 4.435 4.340 -0.000 0.000 0.219 4 R C 1.135 177.416 176.300 -0.032 0.000 1.091 4 R CA 0.752 56.841 56.100 -0.018 0.000 1.004 4 R CB 0.038 30.334 30.300 -0.006 0.000 0.865 4 R HN 0.384 nan 8.270 nan 0.000 0.469 5 L N 0.413 121.616 121.223 -0.033 0.000 3.069 5 L HA 0.134 4.474 4.340 -0.000 0.000 0.271 5 L C 0.167 177.012 176.870 -0.041 0.000 1.201 5 L CA -0.386 54.430 54.840 -0.040 0.000 1.015 5 L CB 0.763 42.800 42.059 -0.037 0.000 1.371 5 L HN 0.075 nan 8.230 nan 0.000 0.574 6 T N -1.782 112.749 114.554 -0.038 0.000 2.908 6 T HA 0.334 4.684 4.350 -0.000 0.000 0.301 6 T C 1.364 176.038 174.700 -0.043 0.000 1.019 6 T CA 0.634 62.712 62.100 -0.037 0.000 1.152 6 T CB 1.332 70.182 68.868 -0.029 0.000 0.966 6 T HN 0.485 nan 8.240 nan 0.000 0.540 7 G N 2.165 110.943 108.800 -0.037 0.000 2.234 7 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.235 7 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.235 7 G C 0.161 175.047 174.900 -0.023 0.000 0.997 7 G CA -0.112 44.967 45.100 -0.035 0.000 0.623 7 G HN 0.826 nan 8.290 nan 0.000 0.514 8 K N 0.604 121.000 120.400 -0.008 0.000 2.143 8 K HA 0.653 4.973 4.320 -0.000 0.000 0.272 8 K C -0.101 176.586 176.600 0.144 0.000 1.001 8 K CA -0.423 55.927 56.287 0.105 0.000 0.915 8 K CB 2.300 34.819 32.500 0.031 0.000 1.047 8 K HN 0.153 nan 8.250 nan 0.000 0.458 9 V N 1.696 121.787 119.914 0.294 0.000 2.495 9 V HA 0.585 4.705 4.120 -0.000 0.000 0.298 9 V C -0.253 175.860 176.094 0.032 0.000 1.031 9 V CA -0.883 61.446 62.300 0.049 0.000 0.871 9 V CB 1.540 33.366 31.823 0.005 0.000 0.988 9 V HN 0.890 nan 8.190 nan 0.000 0.432 10 A N 4.501 127.337 122.820 0.027 0.000 2.413 10 A HA 0.964 5.284 4.320 -0.000 0.000 0.307 10 A C -1.470 176.174 177.584 0.100 0.000 1.087 10 A CA -0.641 51.428 52.037 0.054 0.000 0.750 10 A CB 1.794 20.820 19.000 0.042 0.000 1.296 10 A HN 0.855 nan 8.150 nan 0.000 0.423 11 L N 1.834 123.124 121.223 0.112 0.000 2.349 11 L HA 0.728 5.068 4.340 -0.000 0.000 0.278 11 L C -1.376 175.596 176.870 0.169 0.000 0.996 11 L CA -0.351 54.579 54.840 0.150 0.000 0.825 11 L CB 1.771 43.928 42.059 0.163 0.000 1.243 11 L HN 0.404 nan 8.230 nan 0.000 0.412 12 V N 4.075 124.102 119.914 0.187 0.000 2.444 12 V HA 0.590 4.710 4.120 -0.000 0.000 0.294 12 V C 0.062 176.255 176.094 0.164 0.000 1.022 12 V CA -0.403 62.010 62.300 0.189 0.000 0.850 12 V CB 1.764 33.703 31.823 0.192 0.000 0.992 12 V HN 0.917 nan 8.190 nan 0.000 0.426 13 S N 2.927 118.716 115.700 0.148 0.000 2.586 13 S HA 0.626 5.096 4.470 -0.000 0.000 0.274 13 S C 0.983 175.634 174.600 0.085 0.000 1.281 13 S CA 0.227 58.453 58.200 0.044 0.000 1.035 13 S CB 1.375 64.622 63.200 0.077 0.000 0.962 13 S HN 2.272 nan 8.310 nan 0.000 0.512 14 G N 1.405 110.232 108.800 0.046 0.000 2.273 14 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.280 14 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.280 14 G C 0.646 175.609 174.900 0.104 0.000 1.047 14 G CA 0.002 45.146 45.100 0.072 0.000 0.869 14 G HN 1.556 nan 8.290 nan 0.000 0.502 15 G N -0.976 107.936 108.800 0.187 0.000 3.233 15 G HA2 0.496 4.455 3.960 -0.000 0.000 0.227 15 G HA3 0.496 4.455 3.960 -0.000 0.000 0.227 15 G C 1.405 176.409 174.900 0.174 0.000 1.175 15 G CA 1.270 46.476 45.100 0.176 0.000 0.781 15 G HN 1.335 nan 8.290 nan 0.000 0.542 16 A N 0.513 123.457 122.820 0.206 0.000 2.067 16 A HA 0.406 4.726 4.320 -0.000 0.000 0.217 16 A C 1.483 179.078 177.584 0.018 0.000 1.156 16 A CA 0.956 53.074 52.037 0.133 0.000 0.683 16 A CB -0.022 19.034 19.000 0.093 0.000 0.808 16 A HN 0.564 nan 8.150 nan 0.000 0.455 17 R N -4.597 115.902 120.500 -0.001 0.000 2.826 17 R HA 0.522 4.862 4.340 -0.000 0.000 0.269 17 R C 0.688 176.958 176.300 -0.050 0.000 1.031 17 R CA -0.296 55.786 56.100 -0.030 0.000 0.900 17 R CB -0.428 29.865 30.300 -0.011 0.000 1.318 17 R HN 1.087 nan 8.270 nan 0.000 0.447 18 G N 0.756 109.525 108.800 -0.052 0.000 2.594 18 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.297 18 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.297 18 G C 0.686 175.501 174.900 -0.141 0.000 1.273 18 G CA 0.759 45.819 45.100 -0.066 0.000 0.974 18 G HN 0.646 nan 8.290 nan 0.000 0.552 19 M N 0.772 120.265 119.600 -0.179 0.000 2.159 19 M HA -0.037 4.443 4.480 -0.000 0.000 0.263 19 M C 2.877 178.741 176.300 -0.727 0.000 1.063 19 M CA 2.266 57.318 55.300 -0.414 0.000 1.110 19 M CB -0.770 31.655 32.600 -0.291 0.000 1.374 19 M HN 0.732 nan 8.290 nan 0.000 0.411 20 G N -0.008 108.583 108.800 -0.350 0.000 2.446 20 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 20 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 20 G C 1.562 176.349 174.900 -0.189 0.000 1.168 20 G CA 1.103 46.089 45.100 -0.191 0.000 0.771 20 G HN 0.557 nan 8.290 nan 0.000 0.551 21 A N 0.297 123.007 122.820 -0.183 0.000 1.933 21 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 21 A C 2.632 180.101 177.584 -0.192 0.000 1.175 21 A CA 2.271 54.188 52.037 -0.201 0.000 0.628 21 A CB -0.750 18.159 19.000 -0.151 0.000 0.814 21 A HN 0.429 nan 8.150 nan 0.000 0.444 22 S N -1.177 114.400 115.700 -0.205 0.000 2.368 22 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 22 S C 2.038 176.616 174.600 -0.037 0.000 1.030 22 S CA 1.492 59.611 58.200 -0.136 0.000 0.999 22 S CB -0.547 62.565 63.200 -0.147 0.000 0.844 22 S HN 0.718 nan 8.310 nan 0.000 0.459 23 H N 0.732 119.771 119.070 -0.051 0.000 2.353 23 H HA 0.028 4.583 4.556 -0.000 0.000 0.300 23 H C 2.337 177.625 175.328 -0.066 0.000 1.090 23 H CA 1.464 57.486 56.048 -0.042 0.000 1.327 23 H CB -1.044 28.706 29.762 -0.020 0.000 1.383 23 H HN 0.279 nan 8.280 nan 0.000 0.508 24 V N 1.291 121.205 119.914 0.001 0.000 2.295 24 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 24 V C 2.580 178.613 176.094 -0.101 0.000 1.049 24 V CA 1.840 64.077 62.300 -0.106 0.000 1.024 24 V CB -0.372 31.228 31.823 -0.372 0.000 0.648 24 V HN 0.337 nan 8.190 nan 0.000 0.447 25 R N 0.088 120.520 120.500 -0.112 0.000 2.073 25 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 25 R C 2.464 178.743 176.300 -0.035 0.000 1.134 25 R CA 1.520 57.573 56.100 -0.078 0.000 0.952 25 R CB -0.680 29.575 30.300 -0.076 0.000 0.850 25 R HN 0.539 nan 8.270 nan 0.000 0.433 26 A N 1.135 123.949 122.820 -0.009 0.000 1.908 26 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 26 A C 2.194 179.776 177.584 -0.003 0.000 1.181 26 A CA 1.479 53.520 52.037 0.007 0.000 0.627 26 A CB -0.411 18.613 19.000 0.041 0.000 0.818 26 A HN 0.196 nan 8.150 nan 0.000 0.445 27 M N -0.907 118.691 119.600 -0.005 0.000 2.200 27 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 27 M C 2.077 178.360 176.300 -0.029 0.000 1.066 27 M CA 1.040 56.330 55.300 -0.017 0.000 1.127 27 M CB -0.360 32.232 32.600 -0.013 0.000 1.379 27 M HN 0.249 nan 8.290 nan 0.000 0.420 28 V N 0.595 120.489 119.914 -0.033 0.000 2.407 28 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 28 V C 2.621 178.697 176.094 -0.030 0.000 1.055 28 V CA 1.944 64.221 62.300 -0.039 0.000 1.049 28 V CB -1.082 30.720 31.823 -0.036 0.000 0.662 28 V HN 0.506 nan 8.190 nan 0.000 0.455 29 A N -0.731 122.075 122.820 -0.023 0.000 2.019 29 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 29 A C 1.945 179.519 177.584 -0.016 0.000 1.164 29 A CA 1.275 53.302 52.037 -0.017 0.000 0.644 29 A CB -0.253 18.739 19.000 -0.012 0.000 0.805 29 A HN 0.493 nan 8.150 nan 0.000 0.449 30 E N -1.109 119.080 120.200 -0.018 0.000 2.437 30 E HA 0.239 4.589 4.350 -0.000 0.000 0.189 30 E C 1.052 177.637 176.600 -0.026 0.000 1.054 30 E CA 0.560 56.949 56.400 -0.018 0.000 0.874 30 E CB -0.148 29.543 29.700 -0.016 0.000 1.011 30 E HN 0.750 nan 8.360 nan 0.000 0.474 31 G N 0.783 109.564 108.800 -0.032 0.000 2.157 31 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.239 31 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.239 31 G C 0.482 175.346 174.900 -0.060 0.000 0.982 31 G CA 0.127 45.203 45.100 -0.040 0.000 0.650 31 G HN 0.491 nan 8.290 nan 0.000 0.527 32 A N -0.081 122.699 122.820 -0.067 0.000 2.302 32 A HA 0.731 5.051 4.320 -0.000 0.000 0.285 32 A C 0.329 177.809 177.584 -0.173 0.000 1.105 32 A CA -0.259 51.723 52.037 -0.093 0.000 0.816 32 A CB 0.702 19.666 19.000 -0.060 0.000 1.067 32 A HN 0.139 nan 8.150 nan 0.000 0.489 33 K N 1.017 121.234 120.400 -0.304 0.000 2.213 33 K HA 0.543 4.863 4.320 -0.000 0.000 0.270 33 K C -1.171 175.161 176.600 -0.446 0.000 1.002 33 K CA -0.313 55.568 56.287 -0.677 0.000 0.868 33 K CB 1.534 33.195 32.500 -1.399 0.000 1.093 33 K HN 0.363 nan 8.250 nan 0.000 0.454 34 V N 2.892 122.679 119.914 -0.211 0.000 2.588 34 V HA 0.342 4.462 4.120 -0.000 0.000 0.304 34 V C -0.297 176.006 176.094 0.349 0.000 1.042 34 V CA -1.079 61.274 62.300 0.089 0.000 0.877 34 V CB 2.162 34.048 31.823 0.105 0.000 0.996 34 V HN 0.377 nan 8.190 nan 0.000 0.425 35 V N 5.957 126.071 119.914 0.335 0.000 2.398 35 V HA 0.590 4.710 4.120 -0.000 0.000 0.286 35 V C -0.495 175.762 176.094 0.271 0.000 1.026 35 V CA -0.415 62.049 62.300 0.273 0.000 0.868 35 V CB 1.094 33.017 31.823 0.167 0.000 0.982 35 V HN 0.783 nan 8.190 nan 0.000 0.443 36 F N 2.393 122.380 119.950 0.063 0.000 2.540 36 F HA 0.972 5.499 4.527 -0.000 0.000 0.317 36 F C 0.209 175.976 175.800 -0.055 0.000 1.104 36 F CA -0.780 57.247 58.000 0.045 0.000 0.913 36 F CB 1.837 40.906 39.000 0.115 0.000 1.170 36 F HN 0.577 nan 8.300 nan 0.000 0.450 37 G N 1.276 110.033 108.800 -0.071 0.000 2.498 37 G HA2 0.591 4.551 3.960 -0.000 0.000 0.312 37 G HA3 0.591 4.551 3.960 -0.000 0.000 0.312 37 G C -2.188 172.653 174.900 -0.099 0.000 1.230 37 G CA -0.490 44.413 45.100 -0.329 0.000 0.968 37 G HN 0.834 nan 8.290 nan 0.000 0.481 38 D N -0.903 119.415 120.400 -0.138 0.000 2.792 38 D HA 0.116 4.756 4.640 -0.000 0.000 0.335 38 D C 0.682 176.874 176.300 -0.181 0.000 1.353 38 D CA -0.370 53.616 54.000 -0.023 0.000 0.839 38 D CB 1.560 42.492 40.800 0.221 0.000 1.396 38 D HN 0.404 nan 8.370 nan 0.000 0.479 39 I N -1.096 119.411 120.570 -0.105 0.000 4.139 39 I HA 0.334 4.504 4.170 -0.000 0.000 0.335 39 I C 0.346 176.511 176.117 0.079 0.000 1.327 39 I CA -0.105 61.125 61.300 -0.118 0.000 1.112 39 I CB 0.361 38.328 38.000 -0.056 0.000 1.058 39 I HN -0.009 nan 8.210 nan 0.000 0.396 40 L N 3.104 124.376 121.223 0.083 0.000 2.422 40 L HA 0.249 4.589 4.340 -0.000 0.000 0.256 40 L C 0.517 177.410 176.870 0.038 0.000 1.202 40 L CA -0.274 54.602 54.840 0.061 0.000 1.119 40 L CB -0.007 42.069 42.059 0.028 0.000 1.383 40 L HN 0.108 nan 8.230 nan 0.000 0.411 41 D N 1.026 121.496 120.400 0.117 0.000 2.149 41 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 41 D C 1.675 177.910 176.300 -0.107 0.000 0.990 41 D CA 1.330 55.380 54.000 0.083 0.000 0.839 41 D CB 0.372 41.307 40.800 0.225 0.000 0.948 41 D HN 0.465 nan 8.370 nan 0.000 0.460 42 E N 1.214 121.385 120.200 -0.048 0.000 2.021 42 E HA -0.182 4.168 4.350 -0.000 0.000 0.200 42 E C 2.096 178.631 176.600 -0.108 0.000 1.015 42 E CA 1.162 57.526 56.400 -0.059 0.000 0.824 42 E CB -0.298 29.387 29.700 -0.026 0.000 0.762 42 E HN 0.393 nan 8.360 nan 0.000 0.454 43 E N -0.282 119.857 120.200 -0.102 0.000 2.110 43 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 43 E C 2.121 178.613 176.600 -0.180 0.000 0.988 43 E CA 0.964 57.303 56.400 -0.101 0.000 0.804 43 E CB -0.318 29.348 29.700 -0.057 0.000 0.745 43 E HN 0.370 nan 8.360 nan 0.000 0.458 44 G N 1.507 110.066 108.800 -0.401 0.000 2.433 44 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 44 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 44 G C 1.419 175.875 174.900 -0.739 0.000 1.186 44 G CA 0.717 45.295 45.100 -0.869 0.000 0.779 44 G HN 0.113 nan 8.290 nan 0.000 0.543 45 K N 0.593 120.618 120.400 -0.625 0.000 2.147 45 K HA 0.077 4.397 4.320 -0.000 0.000 0.205 45 K C 2.928 179.486 176.600 -0.070 0.000 1.049 45 K CA 0.777 56.937 56.287 -0.212 0.000 0.936 45 K CB -0.187 32.258 32.500 -0.090 0.000 0.722 45 K HN 0.274 nan 8.250 nan 0.000 0.446 46 A N 2.255 125.025 122.820 -0.083 0.000 1.851 46 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 46 A C 2.228 179.821 177.584 0.014 0.000 1.195 46 A CA 2.192 54.212 52.037 -0.027 0.000 0.622 46 A CB -0.679 18.299 19.000 -0.038 0.000 0.831 46 A HN 0.458 nan 8.150 nan 0.000 0.444 47 M N -1.527 118.092 119.600 0.033 0.000 2.394 47 M HA 0.196 4.675 4.480 -0.000 0.000 0.264 47 M C 2.015 178.416 176.300 0.168 0.000 1.073 47 M CA 1.466 56.802 55.300 0.060 0.000 1.111 47 M CB -0.434 32.162 32.600 -0.008 0.000 1.401 47 M HN 0.238 nan 8.290 nan 0.000 0.448 48 A N 1.247 124.247 122.820 0.300 0.000 1.969 48 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 48 A C 2.491 180.187 177.584 0.187 0.000 1.169 48 A CA 1.758 54.016 52.037 0.367 0.000 0.635 48 A CB -0.918 18.246 19.000 0.273 0.000 0.810 48 A HN 0.670 nan 8.150 nan 0.000 0.445 49 A N 0.861 123.749 122.820 0.114 0.000 1.902 49 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 49 A C 1.973 179.596 177.584 0.065 0.000 1.181 49 A CA 1.693 53.774 52.037 0.074 0.000 0.623 49 A CB -0.572 18.455 19.000 0.045 0.000 0.818 49 A HN 0.790 nan 8.150 nan 0.000 0.443 50 E N -0.082 120.153 120.200 0.058 0.000 2.216 50 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 50 E C 1.554 178.181 176.600 0.046 0.000 0.988 50 E CA 0.738 57.162 56.400 0.040 0.000 0.834 50 E CB -0.400 29.312 29.700 0.021 0.000 0.772 50 E HN 0.555 nan 8.360 nan 0.000 0.479 51 L N 0.781 122.046 121.223 0.069 0.000 2.552 51 L HA 0.109 4.449 4.340 -0.000 0.000 0.227 51 L C 1.445 178.370 176.870 0.091 0.000 1.146 51 L CA 0.164 55.047 54.840 0.071 0.000 0.858 51 L CB -0.762 41.352 42.059 0.092 0.000 0.969 51 L HN 0.333 nan 8.230 nan 0.000 0.451 52 A N 1.132 124.009 122.820 0.094 0.000 5.483 52 A HA -0.356 3.964 4.320 -0.000 0.000 0.309 52 A C 1.118 178.775 177.584 0.123 0.000 1.898 52 A CA 1.721 53.813 52.037 0.091 0.000 0.716 52 A CB -1.425 17.614 19.000 0.066 0.000 1.309 52 A HN 0.446 nan 8.150 nan 0.000 0.380 53 D N 0.629 121.097 120.400 0.114 0.000 2.363 53 D HA 0.291 4.931 4.640 -0.000 0.000 0.226 53 D C 1.609 178.027 176.300 0.196 0.000 1.020 53 D CA 1.085 55.178 54.000 0.155 0.000 0.892 53 D CB -0.323 40.550 40.800 0.122 0.000 0.900 53 D HN 0.818 nan 8.370 nan 0.000 0.531 54 A N 0.265 123.166 122.820 0.135 0.000 2.095 54 A HA 0.462 4.782 4.320 -0.000 0.000 0.212 54 A C 1.116 178.757 177.584 0.096 0.000 1.162 54 A CA 0.508 52.579 52.037 0.057 0.000 0.753 54 A CB 0.458 19.468 19.000 0.016 0.000 0.840 54 A HN 0.198 nan 8.150 nan 0.000 0.468 55 A N -0.272 122.699 122.820 0.252 0.000 2.539 55 A HA 0.753 5.073 4.320 -0.000 0.000 0.296 55 A C -0.816 177.022 177.584 0.423 0.000 1.073 55 A CA -0.770 51.501 52.037 0.391 0.000 0.700 55 A CB 1.198 20.456 19.000 0.429 0.000 1.296 55 A HN 0.144 nan 8.150 nan 0.000 0.405 56 R N 0.528 121.252 120.500 0.373 0.000 2.621 56 R HA 0.396 4.736 4.340 -0.000 0.000 0.292 56 R C -1.863 174.281 176.300 -0.260 0.000 0.969 56 R CA -0.441 55.718 56.100 0.098 0.000 0.887 56 R CB 1.893 32.212 30.300 0.032 0.000 1.180 56 R HN 0.775 nan 8.270 nan 0.000 0.450 57 Y N 2.379 122.371 120.300 -0.513 0.000 2.361 57 Y HA 0.494 5.043 4.550 -0.000 0.000 0.332 57 Y C -0.477 175.172 175.900 -0.419 0.000 1.101 57 Y CA -0.688 56.894 58.100 -0.864 0.000 1.137 57 Y CB 1.312 39.343 38.460 -0.714 0.000 1.207 57 Y HN 0.351 nan 8.280 nan 0.000 0.463 58 V N 3.355 122.451 119.914 -1.362 0.000 2.925 58 V HA 0.383 4.503 4.120 -0.000 0.000 0.311 58 V C -0.838 174.607 176.094 -1.081 0.000 1.104 58 V CA -0.980 60.785 62.300 -0.892 0.000 0.954 58 V CB 1.590 33.122 31.823 -0.485 0.000 1.022 58 V HN 0.953 nan 8.190 nan 0.000 0.427 59 H N 4.139 122.831 119.070 -0.630 0.000 2.848 59 H HA 0.589 5.145 4.556 -0.000 0.000 0.317 59 H C -1.447 173.677 175.328 -0.340 0.000 1.046 59 H CA -0.001 55.821 56.048 -0.377 0.000 1.470 59 H CB 1.613 31.281 29.762 -0.156 0.000 1.483 59 H HN 0.745 nan 8.280 nan 0.000 0.548 60 L N 6.784 127.587 121.223 -0.700 0.000 2.555 60 L HA 0.220 4.560 4.340 -0.000 0.000 0.264 60 L C -1.388 175.152 176.870 -0.550 0.000 0.972 60 L CA -0.607 53.893 54.840 -0.565 0.000 0.876 60 L CB 1.554 43.245 42.059 -0.613 0.000 1.216 60 L HN 0.584 nan 8.230 nan 0.000 0.415 61 D N 3.608 123.777 120.400 -0.385 0.000 2.380 61 D HA 0.145 4.785 4.640 -0.000 0.000 0.230 61 D C 1.300 177.465 176.300 -0.226 0.000 1.154 61 D CA -0.076 53.791 54.000 -0.223 0.000 0.859 61 D CB 1.669 42.440 40.800 -0.049 0.000 1.045 61 D HN 0.481 nan 8.370 nan 0.000 0.495 62 V N 2.238 122.029 119.914 -0.204 0.000 3.186 62 V HA -0.147 3.973 4.120 -0.000 0.000 0.270 62 V C 1.659 177.925 176.094 0.286 0.000 1.149 62 V CA 1.979 64.267 62.300 -0.019 0.000 1.160 62 V CB -1.553 30.387 31.823 0.196 0.000 0.758 62 V HN 0.657 nan 8.190 nan 0.000 0.516 63 T N -2.336 112.300 114.554 0.137 0.000 3.100 63 T HA 0.142 4.492 4.350 -0.000 0.000 0.253 63 T C 0.748 175.537 174.700 0.148 0.000 1.118 63 T CA 0.155 62.345 62.100 0.150 0.000 1.058 63 T CB -0.334 68.588 68.868 0.091 0.000 0.953 63 T HN 0.694 nan 8.240 nan 0.000 0.515 64 Q N 1.986 121.870 119.800 0.141 0.000 2.368 64 Q HA 0.281 4.621 4.340 -0.000 0.000 0.263 64 Q C -1.952 174.170 176.000 0.205 0.000 1.009 64 Q CA -2.601 53.277 55.803 0.125 0.000 0.818 64 Q CB 2.209 30.984 28.738 0.063 0.000 1.239 64 Q HN 0.132 nan 8.270 nan 0.000 0.464 65 P HA -0.248 nan 4.420 nan 0.000 0.216 65 P C 0.890 178.283 177.300 0.155 0.000 1.150 65 P CA 1.408 64.618 63.100 0.183 0.000 0.837 65 P CB 0.335 32.080 31.700 0.074 0.000 0.786 66 A N 0.191 123.067 122.820 0.094 0.000 1.933 66 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 66 A C 2.377 179.993 177.584 0.052 0.000 1.175 66 A CA 1.445 53.518 52.037 0.059 0.000 0.628 66 A CB -1.276 17.745 19.000 0.034 0.000 0.814 66 A HN 0.209 nan 8.150 nan 0.000 0.444 67 Q N -1.982 117.841 119.800 0.039 0.000 2.172 67 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 67 Q C 1.886 177.855 176.000 -0.052 0.000 0.964 67 Q CA 1.244 57.026 55.803 -0.035 0.000 0.855 67 Q CB -0.176 28.511 28.738 -0.087 0.000 0.918 67 Q HN 0.883 nan 8.270 nan 0.000 0.444 68 W N 1.368 122.642 121.300 -0.044 0.000 2.358 68 W HA -0.152 4.508 4.660 0.000 0.000 0.303 68 W C 2.394 178.879 176.519 -0.057 0.000 1.208 68 W CA 1.021 58.334 57.345 -0.054 0.000 1.274 68 W CB 0.082 29.507 29.460 -0.059 0.000 1.138 68 W HN 0.049 nan 8.180 nan 0.000 0.515 69 K N 0.318 120.837 120.400 0.198 0.000 2.097 69 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 69 K C 2.096 178.723 176.600 0.044 0.000 1.049 69 K CA 1.568 57.911 56.287 0.093 0.000 0.933 69 K CB -0.349 32.182 32.500 0.052 0.000 0.717 69 K HN 0.091 nan 8.250 nan 0.000 0.442 70 A N 0.928 123.759 122.820 0.018 0.000 1.933 70 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 70 A C 2.290 179.847 177.584 -0.044 0.000 1.175 70 A CA 1.755 53.777 52.037 -0.024 0.000 0.628 70 A CB -0.694 18.280 19.000 -0.043 0.000 0.814 70 A HN 0.471 nan 8.150 nan 0.000 0.444 71 A N -0.618 122.174 122.820 -0.047 0.000 1.930 71 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 71 A C 2.215 179.796 177.584 -0.004 0.000 1.175 71 A CA 1.704 53.699 52.037 -0.070 0.000 0.627 71 A CB -0.812 18.114 19.000 -0.123 0.000 0.815 71 A HN 0.359 nan 8.150 nan 0.000 0.443 72 V N 0.596 120.540 119.914 0.051 0.000 2.358 72 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 72 V C 2.123 178.219 176.094 0.004 0.000 1.047 72 V CA 2.215 64.543 62.300 0.047 0.000 1.035 72 V CB -0.782 31.076 31.823 0.059 0.000 0.658 72 V HN 0.479 nan 8.190 nan 0.000 0.452 73 D N -0.087 120.308 120.400 -0.008 0.000 2.149 73 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 73 D C 2.269 178.538 176.300 -0.052 0.000 0.990 73 D CA 1.779 55.762 54.000 -0.028 0.000 0.839 73 D CB -0.347 40.436 40.800 -0.029 0.000 0.948 73 D HN 0.390 nan 8.370 nan 0.000 0.460 74 T N 0.594 115.109 114.554 -0.065 0.000 2.708 74 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 74 T C 2.014 176.642 174.700 -0.121 0.000 1.037 74 T CA 1.553 63.590 62.100 -0.106 0.000 1.146 74 T CB -0.268 68.528 68.868 -0.119 0.000 0.865 74 T HN 0.202 nan 8.240 nan 0.000 0.435 75 A N 0.919 123.713 122.820 -0.044 0.000 1.877 75 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 75 A C 2.588 180.179 177.584 0.012 0.000 1.186 75 A CA 1.486 53.544 52.037 0.036 0.000 0.620 75 A CB -1.021 18.034 19.000 0.092 0.000 0.822 75 A HN 0.356 nan 8.150 nan 0.000 0.443 76 V N 0.596 120.500 119.914 -0.017 0.000 2.358 76 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 76 V C 3.021 179.093 176.094 -0.038 0.000 1.047 76 V CA 2.461 64.749 62.300 -0.019 0.000 1.035 76 V CB -1.435 30.373 31.823 -0.024 0.000 0.658 76 V HN 0.854 nan 8.190 nan 0.000 0.452 77 T N -1.060 113.450 114.554 -0.073 0.000 2.812 77 T HA -0.062 4.288 4.350 -0.000 0.000 0.264 77 T C 1.889 176.502 174.700 -0.145 0.000 1.042 77 T CA 1.435 63.481 62.100 -0.089 0.000 1.140 77 T CB -0.375 68.439 68.868 -0.090 0.000 0.870 77 T HN 0.435 nan 8.240 nan 0.000 0.445 78 A N 0.353 123.008 122.820 -0.274 0.000 1.930 78 A HA 0.378 4.697 4.320 -0.000 0.000 0.215 78 A C 1.723 178.978 177.584 -0.547 0.000 1.176 78 A CA 0.575 52.301 52.037 -0.518 0.000 0.632 78 A CB -0.573 17.907 19.000 -0.867 0.000 0.819 78 A HN 0.609 nan 8.150 nan 0.000 0.445 79 F N -1.943 118.008 119.950 0.002 0.000 2.706 79 F HA 0.382 4.909 4.527 -0.000 0.000 0.313 79 F C 1.696 177.505 175.800 0.015 0.000 1.096 79 F CA 0.377 58.385 58.000 0.013 0.000 1.219 79 F CB 0.928 39.938 39.000 0.017 0.000 1.051 79 F HN 0.360 nan 8.300 nan 0.000 0.568 80 G N 0.883 109.757 108.800 0.123 0.000 2.176 80 G HA2 0.027 3.987 3.960 -0.000 0.000 0.253 80 G HA3 0.027 3.987 3.960 -0.000 0.000 0.253 80 G C 0.379 175.318 174.900 0.064 0.000 0.979 80 G CA -0.165 44.987 45.100 0.086 0.000 0.641 80 G HN 0.949 nan 8.290 nan 0.000 0.530 81 G N -1.673 107.144 108.800 0.029 0.000 2.315 81 G HA2 0.607 4.567 3.960 -0.000 0.000 0.294 81 G HA3 0.607 4.567 3.960 -0.000 0.000 0.294 81 G C -2.147 172.598 174.900 -0.259 0.000 1.300 81 G CA 0.063 45.102 45.100 -0.102 0.000 0.843 81 G HN 1.513 nan 8.290 nan 0.000 0.527 82 L N 0.133 121.065 121.223 -0.484 0.000 2.528 82 L HA 0.718 5.058 4.340 -0.000 0.000 0.267 82 L C 0.021 176.579 176.870 -0.519 0.000 0.961 82 L CA -0.665 53.928 54.840 -0.411 0.000 0.866 82 L CB 1.586 43.562 42.059 -0.138 0.000 1.248 82 L HN 0.745 nan 8.230 nan 0.000 0.404 83 H N 3.847 122.929 119.070 0.020 0.000 3.058 83 H HA 0.461 5.017 4.556 -0.000 0.000 0.258 83 H C -0.486 174.835 175.328 -0.011 0.000 1.015 83 H CA 0.218 56.265 56.048 -0.001 0.000 1.210 83 H CB 1.233 30.989 29.762 -0.010 0.000 1.481 83 H HN 0.255 nan 8.280 nan 0.000 0.492 84 V N 2.326 122.279 119.914 0.065 0.000 2.760 84 V HA 0.277 4.397 4.120 -0.000 0.000 0.309 84 V C -1.006 175.108 176.094 0.033 0.000 1.077 84 V CA -0.891 61.430 62.300 0.036 0.000 0.910 84 V CB 2.984 34.824 31.823 0.028 0.000 1.008 84 V HN 0.033 nan 8.190 nan 0.000 0.424 85 L N 5.605 126.842 121.223 0.024 0.000 2.381 85 L HA 0.791 5.131 4.340 -0.000 0.000 0.274 85 L C -0.909 175.988 176.870 0.046 0.000 0.988 85 L CA -0.178 54.693 54.840 0.052 0.000 0.824 85 L CB 2.082 44.157 42.059 0.026 0.000 1.263 85 L HN 0.428 nan 8.230 nan 0.000 0.410 86 V N 5.019 124.986 119.914 0.088 0.000 2.304 86 V HA 0.408 4.528 4.120 -0.000 0.000 0.278 86 V C -0.035 176.143 176.094 0.141 0.000 1.018 86 V CA -0.647 61.698 62.300 0.075 0.000 0.814 86 V CB 0.912 32.776 31.823 0.068 0.000 1.021 86 V HN 0.706 nan 8.190 nan 0.000 0.440 87 N N 4.511 123.282 118.700 0.118 0.000 2.671 87 N HA 0.064 4.804 4.740 -0.000 0.000 0.274 87 N C 1.010 176.603 175.510 0.139 0.000 1.188 87 N CA 0.194 53.342 53.050 0.164 0.000 1.065 87 N CB 0.281 38.824 38.487 0.094 0.000 1.415 87 N HN 0.698 nan 8.380 nan 0.000 0.511 88 N N 0.867 119.667 118.700 0.166 0.000 2.414 88 N HA 0.006 4.745 4.740 -0.000 0.000 0.177 88 N C 0.108 175.695 175.510 0.128 0.000 1.062 88 N CA -0.130 53.010 53.050 0.150 0.000 0.890 88 N CB 0.432 39.039 38.487 0.199 0.000 1.070 88 N HN 0.280 nan 8.380 nan 0.000 0.454 89 A N 0.496 123.394 122.820 0.130 0.000 2.565 89 A HA 0.485 4.805 4.320 -0.000 0.000 0.237 89 A C 0.547 178.198 177.584 0.111 0.000 1.053 89 A CA 0.746 52.845 52.037 0.103 0.000 0.755 89 A CB -0.214 18.834 19.000 0.079 0.000 0.980 89 A HN 0.434 nan 8.150 nan 0.000 0.506 90 G N 0.432 109.297 108.800 0.108 0.000 2.547 90 G HA2 0.571 4.531 3.960 -0.000 0.000 0.291 90 G HA3 0.571 4.531 3.960 -0.000 0.000 0.291 90 G C -0.862 174.127 174.900 0.148 0.000 1.471 90 G CA -0.118 45.061 45.100 0.132 0.000 0.798 90 G HN 1.565 nan 8.290 nan 0.000 0.504 91 I N -1.907 118.771 120.570 0.180 0.000 3.042 91 I HA 0.936 5.106 4.170 -0.000 0.000 0.310 91 I C -1.585 174.675 176.117 0.238 0.000 1.117 91 I CA -1.525 59.877 61.300 0.171 0.000 1.003 91 I CB 2.462 40.539 38.000 0.127 0.000 1.228 91 I HN 0.569 nan 8.210 nan 0.000 0.443 92 L N 4.092 125.403 121.223 0.147 0.000 2.376 92 L HA 0.629 4.969 4.340 -0.000 0.000 0.275 92 L C -1.479 175.438 176.870 0.078 0.000 0.987 92 L CA 0.013 54.882 54.840 0.048 0.000 0.828 92 L CB 1.456 43.453 42.059 -0.102 0.000 1.249 92 L HN 0.941 nan 8.230 nan 0.000 0.409 93 N N 4.838 123.611 118.700 0.122 0.000 2.357 93 N HA 0.783 5.523 4.740 -0.000 0.000 0.284 93 N C -1.000 174.603 175.510 0.156 0.000 1.236 93 N CA -0.753 52.392 53.050 0.157 0.000 0.774 93 N CB 1.695 40.331 38.487 0.248 0.000 1.534 93 N HN 0.659 nan 8.380 nan 0.000 0.478 94 I N -4.402 116.245 120.570 0.130 0.000 3.174 94 I HA 1.021 5.191 4.170 -0.000 0.000 0.313 94 I C -0.280 175.886 176.117 0.083 0.000 1.155 94 I CA -1.233 60.077 61.300 0.017 0.000 0.977 94 I CB 2.218 40.220 38.000 0.003 0.000 1.248 94 I HN 0.824 nan 8.210 nan 0.000 0.453 95 G N 0.949 109.718 108.800 -0.052 0.000 2.368 95 G HA2 0.385 4.345 3.960 -0.000 0.000 0.301 95 G HA3 0.385 4.345 3.960 -0.000 0.000 0.301 95 G C -0.753 174.172 174.900 0.041 0.000 1.640 95 G CA -0.262 44.892 45.100 0.089 0.000 0.941 95 G HN 1.029 nan 8.290 nan 0.000 0.695 96 T N -0.377 114.246 114.554 0.115 0.000 2.766 96 T HA 0.427 4.777 4.350 -0.000 0.000 0.295 96 T C 1.936 176.761 174.700 0.209 0.000 1.024 96 T CA -0.035 62.158 62.100 0.155 0.000 1.018 96 T CB 0.878 69.809 68.868 0.105 0.000 1.002 96 T HN 0.513 nan 8.240 nan 0.000 0.532 97 I N 0.593 121.262 120.570 0.165 0.000 2.194 97 I HA -0.215 3.955 4.170 -0.000 0.000 0.246 97 I C 2.626 178.781 176.117 0.064 0.000 1.093 97 I CA 1.727 63.049 61.300 0.037 0.000 1.355 97 I CB -0.450 37.491 38.000 -0.098 0.000 1.046 97 I HN 0.727 nan 8.210 nan 0.000 0.413 98 E N 0.567 120.804 120.200 0.061 0.000 2.072 98 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 98 E C 1.697 178.340 176.600 0.071 0.000 0.982 98 E CA 1.139 57.568 56.400 0.047 0.000 0.803 98 E CB -0.067 29.652 29.700 0.032 0.000 0.755 98 E HN 0.409 nan 8.360 nan 0.000 0.453 99 D N -0.686 119.775 120.400 0.102 0.000 2.249 99 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 99 D C -0.039 176.361 176.300 0.166 0.000 0.962 99 D CA 0.266 54.330 54.000 0.107 0.000 0.860 99 D CB -0.235 40.620 40.800 0.092 0.000 0.955 99 D HN 0.105 nan 8.370 nan 0.000 0.505 100 Y N 2.323 122.663 120.300 0.067 0.000 2.729 100 Y HA 0.200 4.750 4.550 -0.000 0.000 0.331 100 Y C 0.276 176.223 175.900 0.078 0.000 1.208 100 Y CA -1.202 56.955 58.100 0.095 0.000 1.521 100 Y CB -0.005 38.551 38.460 0.160 0.000 1.233 100 Y HN -0.123 nan 8.280 nan 0.000 0.539 101 A N 7.183 129.892 122.820 -0.186 0.000 2.440 101 A HA 0.214 4.534 4.320 -0.000 0.000 0.251 101 A C 1.027 178.443 177.584 -0.281 0.000 1.089 101 A CA -0.479 51.447 52.037 -0.185 0.000 0.779 101 A CB 0.169 19.097 19.000 -0.120 0.000 1.022 101 A HN 1.057 nan 8.150 nan 0.000 0.492 102 L N 2.015 123.163 121.223 -0.124 0.000 2.127 102 L HA -0.193 4.146 4.340 -0.000 0.000 0.211 102 L C 2.835 179.711 176.870 0.010 0.000 1.089 102 L CA 1.981 56.793 54.840 -0.046 0.000 0.757 102 L CB -0.814 41.233 42.059 -0.020 0.000 0.899 102 L HN 1.014 nan 8.230 nan 0.000 0.434 103 T N -3.787 110.748 114.554 -0.032 0.000 2.867 103 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 103 T C 1.694 176.380 174.700 -0.024 0.000 1.057 103 T CA 0.792 62.888 62.100 -0.007 0.000 1.136 103 T CB -0.153 68.707 68.868 -0.013 0.000 0.874 103 T HN 0.223 nan 8.240 nan 0.000 0.466 104 E N 0.197 120.324 120.200 -0.122 0.000 2.106 104 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 104 E C 1.815 178.385 176.600 -0.051 0.000 0.984 104 E CA 0.746 57.064 56.400 -0.136 0.000 0.806 104 E CB -0.477 29.045 29.700 -0.297 0.000 0.750 104 E HN 0.742 nan 8.360 nan 0.000 0.458 105 W N 1.846 122.953 121.300 -0.321 0.000 2.355 105 W HA -0.208 4.452 4.660 -0.000 0.000 0.309 105 W C 1.589 178.139 176.519 0.051 0.000 1.206 105 W CA 1.252 58.593 57.345 -0.006 0.000 1.284 105 W CB -0.044 29.430 29.460 0.023 0.000 1.145 105 W HN 0.056 nan 8.180 nan 0.000 0.502 106 Q N 0.579 120.464 119.800 0.142 0.000 2.084 106 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 106 Q C 2.162 178.147 176.000 -0.025 0.000 0.978 106 Q CA 1.829 57.656 55.803 0.040 0.000 0.844 106 Q CB -0.666 28.139 28.738 0.111 0.000 0.898 106 Q HN 0.215 nan 8.270 nan 0.000 0.426 107 R N 0.957 121.459 120.500 0.005 0.000 2.081 107 R HA -0.025 4.314 4.340 -0.000 0.000 0.235 107 R C 2.038 178.342 176.300 0.007 0.000 1.131 107 R CA 1.044 57.153 56.100 0.014 0.000 0.960 107 R CB -0.771 29.546 30.300 0.029 0.000 0.856 107 R HN 0.322 nan 8.270 nan 0.000 0.436 108 I N -0.323 120.247 120.570 0.000 0.000 2.439 108 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 108 I C 1.196 177.266 176.117 -0.079 0.000 1.139 108 I CA 0.751 62.058 61.300 0.012 0.000 1.438 108 I CB 0.074 38.132 38.000 0.096 0.000 1.085 108 I HN 0.182 nan 8.210 nan 0.000 0.427 109 L N 0.612 121.712 121.223 -0.205 0.000 2.056 109 L HA -0.235 4.105 4.340 -0.000 0.000 0.207 109 L C 2.042 178.862 176.870 -0.083 0.000 1.078 109 L CA 1.738 56.441 54.840 -0.228 0.000 0.749 109 L CB -0.881 40.968 42.059 -0.349 0.000 0.901 109 L HN 0.233 nan 8.230 nan 0.000 0.433 110 D N -0.977 119.399 120.400 -0.040 0.000 2.097 110 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 110 D C 2.308 178.639 176.300 0.051 0.000 0.989 110 D CA 1.454 55.466 54.000 0.019 0.000 0.827 110 D CB -0.193 40.626 40.800 0.031 0.000 0.966 110 D HN 0.149 nan 8.370 nan 0.000 0.456 111 V N 1.227 121.169 119.914 0.048 0.000 2.273 111 V HA -0.148 3.972 4.120 -0.000 0.000 0.242 111 V C 1.881 178.024 176.094 0.081 0.000 1.035 111 V CA 1.414 63.760 62.300 0.076 0.000 1.013 111 V CB -0.498 31.369 31.823 0.073 0.000 0.652 111 V HN 0.049 nan 8.190 nan 0.000 0.452 112 N N -0.215 118.516 118.700 0.051 0.000 2.331 112 N HA -0.058 4.682 4.740 -0.000 0.000 0.180 112 N C 1.312 176.830 175.510 0.013 0.000 1.019 112 N CA 1.009 54.078 53.050 0.032 0.000 0.881 112 N CB -0.043 38.446 38.487 0.003 0.000 0.972 112 N HN 0.402 nan 8.380 nan 0.000 0.435 113 L N -0.657 120.568 121.223 0.004 0.000 2.488 113 L HA 0.232 4.572 4.340 -0.000 0.000 0.186 113 L C 1.780 178.684 176.870 0.057 0.000 1.124 113 L CA 1.369 56.211 54.840 0.004 0.000 0.838 113 L CB -0.967 41.066 42.059 -0.044 0.000 1.107 113 L HN -0.092 nan 8.230 nan 0.000 0.494 114 T N 0.131 114.723 114.554 0.063 0.000 2.759 114 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 114 T C 1.655 176.447 174.700 0.153 0.000 1.042 114 T CA 1.386 63.561 62.100 0.125 0.000 1.140 114 T CB -0.914 68.015 68.868 0.102 0.000 0.864 114 T HN 0.576 nan 8.240 nan 0.000 0.455 115 G N 0.917 109.810 108.800 0.154 0.000 2.442 115 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.219 115 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.219 115 G C 1.684 176.700 174.900 0.192 0.000 1.141 115 G CA 0.871 46.118 45.100 0.245 0.000 0.763 115 G HN 0.448 nan 8.290 nan 0.000 0.554 116 V N 0.180 120.168 119.914 0.124 0.000 2.358 116 V HA -0.084 4.036 4.120 -0.000 0.000 0.246 116 V C 2.308 178.388 176.094 -0.023 0.000 1.047 116 V CA 1.605 63.938 62.300 0.054 0.000 1.035 116 V CB -0.570 31.289 31.823 0.059 0.000 0.658 116 V HN 0.359 nan 8.190 nan 0.000 0.452 117 F N 0.517 120.395 119.950 -0.121 0.000 2.134 117 F HA -0.125 4.402 4.527 0.000 0.000 0.299 117 F C 2.022 177.667 175.800 -0.258 0.000 1.097 117 F CA 1.423 59.333 58.000 -0.151 0.000 1.264 117 F CB -0.382 38.564 39.000 -0.090 0.000 1.001 117 F HN 0.026 nan 8.300 nan 0.000 0.479 118 L N -0.394 120.599 121.223 -0.384 0.000 2.083 118 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 118 L C 2.761 178.905 176.870 -1.210 0.000 1.083 118 L CA 1.297 55.741 54.840 -0.660 0.000 0.752 118 L CB -1.640 40.217 42.059 -0.337 0.000 0.899 118 L HN 0.316 nan 8.230 nan 0.000 0.433 119 G N 0.481 108.368 108.800 -1.521 0.000 2.418 119 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 119 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 119 G C 1.587 175.940 174.900 -0.913 0.000 1.158 119 G CA 0.643 44.523 45.100 -2.033 0.000 0.771 119 G HN 0.271 nan 8.290 nan 0.000 0.545 120 I N 0.262 120.478 120.570 -0.590 0.000 2.163 120 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 120 I C 3.060 178.938 176.117 -0.398 0.000 1.085 120 I CA 1.141 62.221 61.300 -0.367 0.000 1.347 120 I CB -0.260 37.611 38.000 -0.215 0.000 1.044 120 I HN 0.099 nan 8.210 nan 0.000 0.408 121 R N 0.845 121.001 120.500 -0.572 0.000 2.091 121 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 121 R C 2.437 178.541 176.300 -0.328 0.000 1.136 121 R CA 1.619 57.428 56.100 -0.485 0.000 0.959 121 R CB -0.567 29.363 30.300 -0.617 0.000 0.856 121 R HN 0.388 nan 8.270 nan 0.000 0.437 122 A N 0.820 123.419 122.820 -0.369 0.000 2.019 122 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 122 A C 2.201 179.709 177.584 -0.126 0.000 1.164 122 A CA 1.623 53.538 52.037 -0.203 0.000 0.644 122 A CB -0.307 18.608 19.000 -0.142 0.000 0.805 122 A HN 0.289 nan 8.150 nan 0.000 0.449 123 V N -1.864 117.956 119.914 -0.158 0.000 3.650 123 V HA 0.028 4.148 4.120 -0.000 0.000 0.271 123 V C 2.061 178.107 176.094 -0.081 0.000 1.281 123 V CA 0.887 63.133 62.300 -0.091 0.000 1.120 123 V CB -0.860 30.917 31.823 -0.077 0.000 0.856 123 V HN 0.455 nan 8.190 nan 0.000 0.443 124 V N -0.433 119.420 119.914 -0.101 0.000 2.287 124 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 124 V C 2.523 178.588 176.094 -0.049 0.000 1.053 124 V CA 2.682 64.939 62.300 -0.073 0.000 1.027 124 V CB -1.233 30.541 31.823 -0.083 0.000 0.646 124 V HN 0.632 nan 8.190 nan 0.000 0.447 125 K N 1.813 122.183 120.400 -0.050 0.000 1.978 125 K HA -0.125 4.195 4.320 -0.000 0.000 0.214 125 K C 0.412 176.998 176.600 -0.024 0.000 1.049 125 K CA 2.167 58.434 56.287 -0.033 0.000 0.939 125 K CB -1.450 31.030 32.500 -0.033 0.000 0.721 125 K HN 0.531 nan 8.250 nan 0.000 0.441 126 P HA -0.177 nan 4.420 nan 0.000 0.218 126 P C 1.486 178.777 177.300 -0.015 0.000 1.148 126 P CA 1.637 64.722 63.100 -0.026 0.000 0.822 126 P CB -0.086 31.588 31.700 -0.042 0.000 0.784 127 M N -0.456 119.135 119.600 -0.015 0.000 2.156 127 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 127 M C 2.304 178.616 176.300 0.019 0.000 1.067 127 M CA 1.821 57.127 55.300 0.011 0.000 1.131 127 M CB -0.561 32.038 32.600 -0.002 0.000 1.368 127 M HN -0.112 nan 8.290 nan 0.000 0.416 128 K N 0.262 120.663 120.400 0.003 0.000 2.147 128 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 128 K C 1.764 178.371 176.600 0.012 0.000 1.049 128 K CA 1.186 57.475 56.287 0.004 0.000 0.936 128 K CB -0.117 32.380 32.500 -0.005 0.000 0.722 128 K HN 0.426 nan 8.250 nan 0.000 0.446 129 E N 0.349 120.556 120.200 0.012 0.000 2.110 129 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 129 E C 1.870 178.489 176.600 0.032 0.000 0.988 129 E CA 0.995 57.405 56.400 0.017 0.000 0.804 129 E CB -0.015 29.693 29.700 0.012 0.000 0.745 129 E HN 0.308 nan 8.360 nan 0.000 0.458 130 A N 0.117 122.968 122.820 0.052 0.000 2.067 130 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 130 A C 1.914 179.530 177.584 0.054 0.000 1.156 130 A CA 1.039 53.126 52.037 0.084 0.000 0.683 130 A CB -0.306 18.802 19.000 0.179 0.000 0.808 130 A HN 0.357 nan 8.150 nan 0.000 0.455 131 G N -1.549 107.273 108.800 0.038 0.000 2.162 131 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 131 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 131 G C 0.251 175.163 174.900 0.020 0.000 0.976 131 G CA 0.723 45.836 45.100 0.022 0.000 0.655 131 G HN 0.849 nan 8.290 nan 0.000 0.533 132 R N -0.899 119.622 120.500 0.035 0.000 2.716 132 R HA 0.629 4.968 4.340 -0.000 0.000 0.271 132 R C -0.450 175.882 176.300 0.052 0.000 1.028 132 R CA 0.070 56.185 56.100 0.026 0.000 0.883 132 R CB 1.291 31.592 30.300 0.001 0.000 1.250 132 R HN 1.350 nan 8.270 nan 0.000 0.465 133 G N 0.174 108.992 108.800 0.030 0.000 2.377 133 G HA2 0.315 4.275 3.960 -0.000 0.000 0.297 133 G HA3 0.315 4.275 3.960 -0.000 0.000 0.297 133 G C -1.935 172.966 174.900 0.001 0.000 1.547 133 G CA -0.301 44.821 45.100 0.038 0.000 0.833 133 G HN 0.407 nan 8.290 nan 0.000 0.583 134 S N 0.012 115.710 115.700 -0.004 0.000 2.733 134 S HA 0.697 5.167 4.470 -0.000 0.000 0.294 134 S C -0.572 174.009 174.600 -0.033 0.000 1.149 134 S CA -0.645 57.534 58.200 -0.035 0.000 1.034 134 S CB 0.487 63.649 63.200 -0.064 0.000 1.015 134 S HN 0.590 nan 8.310 nan 0.000 0.486 135 I N 5.605 126.153 120.570 -0.037 0.000 2.339 135 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 135 I C -0.691 175.403 176.117 -0.039 0.000 0.994 135 I CA -0.651 60.629 61.300 -0.033 0.000 1.191 135 I CB 1.587 39.566 38.000 -0.035 0.000 1.343 135 I HN 0.546 nan 8.210 nan 0.000 0.458 136 I N 6.441 126.987 120.570 -0.040 0.000 2.382 136 I HA 0.294 4.464 4.170 -0.000 0.000 0.285 136 I C -0.565 175.534 176.117 -0.029 0.000 1.007 136 I CA -0.563 60.706 61.300 -0.053 0.000 1.142 136 I CB 0.920 38.864 38.000 -0.093 0.000 1.289 136 I HN 0.494 nan 8.210 nan 0.000 0.453 137 N N 7.147 125.831 118.700 -0.027 0.000 2.426 137 N HA 0.384 5.124 4.740 -0.000 0.000 0.275 137 N C -0.511 174.962 175.510 -0.061 0.000 1.019 137 N CA -0.534 52.500 53.050 -0.026 0.000 0.941 137 N CB 2.250 40.722 38.487 -0.024 0.000 1.123 137 N HN 0.373 nan 8.380 nan 0.000 0.486 138 I N 1.333 121.880 120.570 -0.038 0.000 2.294 138 I HA 0.105 4.275 4.170 -0.000 0.000 0.295 138 I C 1.315 177.359 176.117 -0.122 0.000 1.098 138 I CA 0.213 61.477 61.300 -0.059 0.000 1.277 138 I CB -0.225 37.793 38.000 0.031 0.000 1.434 138 I HN 0.407 nan 8.210 nan 0.000 0.498 139 S N 5.058 120.592 115.700 -0.277 0.000 3.006 139 S HA 0.770 5.240 4.470 -0.000 0.000 0.225 139 S C 0.258 174.705 174.600 -0.256 0.000 1.097 139 S CA 0.373 58.368 58.200 -0.342 0.000 1.260 139 S CB 0.938 63.762 63.200 -0.626 0.000 1.085 139 S HN 0.804 nan 8.310 nan 0.000 0.568 140 S N -0.897 114.676 115.700 -0.212 0.000 2.663 140 S HA 0.222 4.692 4.470 -0.000 0.000 0.264 140 S C 0.656 175.311 174.600 0.090 0.000 1.112 140 S CA -0.187 58.006 58.200 -0.011 0.000 0.823 140 S CB -0.403 62.833 63.200 0.061 0.000 1.111 140 S HN 1.020 nan 8.310 nan 0.000 0.476 141 I N -1.701 118.900 120.570 0.051 0.000 2.916 141 I HA 0.159 4.329 4.170 -0.000 0.000 0.267 141 I C 1.339 177.467 176.117 0.019 0.000 1.263 141 I CA 1.147 62.437 61.300 -0.017 0.000 1.471 141 I CB -0.678 37.228 38.000 -0.157 0.000 1.089 141 I HN 0.586 nan 8.210 nan 0.000 0.468 142 E N 1.925 122.186 120.200 0.102 0.000 2.511 142 E HA 0.050 4.400 4.350 -0.000 0.000 0.196 142 E C 1.908 178.606 176.600 0.163 0.000 1.066 142 E CA 0.713 57.232 56.400 0.199 0.000 0.871 142 E CB 0.046 29.947 29.700 0.334 0.000 0.863 142 E HN 0.653 nan 8.360 nan 0.000 0.520 143 G N -0.761 107.997 108.800 -0.070 0.000 3.126 143 G HA2 0.124 4.084 3.960 -0.000 0.000 0.224 143 G HA3 0.124 4.084 3.960 -0.000 0.000 0.224 143 G C 0.926 175.096 174.900 -1.217 0.000 1.142 143 G CA -0.119 44.698 45.100 -0.473 0.000 0.759 143 G HN 0.169 nan 8.290 nan 0.000 0.550 144 L N -0.971 119.904 121.223 -0.579 0.000 2.685 144 L HA 0.554 4.894 4.340 -0.000 0.000 0.235 144 L C 0.896 177.793 176.870 0.045 0.000 1.070 144 L CA 0.272 54.863 54.840 -0.416 0.000 0.888 144 L CB 0.528 42.433 42.059 -0.257 0.000 1.203 144 L HN 0.182 nan 8.230 nan 0.000 0.499 145 A N -0.355 122.613 122.820 0.247 0.000 2.609 145 A HA 0.722 5.042 4.320 -0.000 0.000 0.291 145 A C -0.499 177.297 177.584 0.352 0.000 1.096 145 A CA 0.004 52.232 52.037 0.317 0.000 0.684 145 A CB 0.786 19.869 19.000 0.139 0.000 1.282 145 A HN 0.022 nan 8.150 nan 0.000 0.412 146 G N -0.686 108.245 108.800 0.218 0.000 2.547 146 G HA2 0.578 4.538 3.960 -0.000 0.000 0.291 146 G HA3 0.578 4.538 3.960 -0.000 0.000 0.291 146 G C -0.541 174.449 174.900 0.151 0.000 1.211 146 G CA -0.069 45.130 45.100 0.165 0.000 0.950 146 G HN 0.905 nan 8.290 nan 0.000 0.504 147 T N -0.432 114.193 114.554 0.119 0.000 3.032 147 T HA 0.306 4.656 4.350 -0.000 0.000 0.312 147 T C -0.140 174.562 174.700 0.003 0.000 1.078 147 T CA -0.412 61.740 62.100 0.088 0.000 1.028 147 T CB 1.766 70.707 68.868 0.123 0.000 1.091 147 T HN 0.415 nan 8.240 nan 0.000 0.457 148 V N 2.579 122.498 119.914 0.009 0.000 2.694 148 V HA 0.309 4.429 4.120 -0.000 0.000 0.306 148 V C 1.330 177.347 176.094 -0.129 0.000 1.054 148 V CA 0.931 63.220 62.300 -0.018 0.000 1.161 148 V CB 0.153 31.989 31.823 0.022 0.000 0.916 148 V HN 1.434 nan 8.190 nan 0.000 0.490 149 A N 3.050 125.720 122.820 -0.251 0.000 2.832 149 A HA -0.251 4.069 4.320 -0.000 0.000 0.280 149 A C 0.815 178.127 177.584 -0.454 0.000 1.464 149 A CA 0.879 52.720 52.037 -0.326 0.000 0.804 149 A CB -1.803 17.145 19.000 -0.086 0.000 1.020 149 A HN 1.502 nan 8.150 nan 0.000 0.563 150 C N -0.030 118.878 119.300 -0.653 0.000 3.158 150 C HA 0.498 4.958 4.460 -0.000 0.000 0.228 150 C C 1.484 176.313 174.990 -0.270 0.000 2.110 150 C CA -0.008 58.818 59.018 -0.321 0.000 1.407 150 C CB -1.254 26.448 27.740 -0.064 0.000 2.635 150 C HN 0.641 nan 8.230 nan 0.000 0.509 151 H N 0.067 119.101 119.070 -0.059 0.000 2.333 151 H HA 0.013 4.570 4.556 0.000 0.000 0.302 151 H C 2.279 177.784 175.328 0.296 0.000 1.075 151 H CA 1.791 57.899 56.048 0.100 0.000 1.348 151 H CB -0.606 29.197 29.762 0.068 0.000 1.393 151 H HN 0.627 nan 8.280 nan 0.000 0.509 152 G N 0.074 109.102 108.800 0.380 0.000 2.402 152 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 152 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 152 G C 1.726 176.726 174.900 0.167 0.000 1.162 152 G CA 0.609 45.900 45.100 0.318 0.000 0.777 152 G HN 0.378 nan 8.290 nan 0.000 0.539 153 Y N 1.807 122.158 120.300 0.083 0.000 2.163 153 Y HA -0.100 4.450 4.550 -0.000 0.000 0.288 153 Y C 3.158 179.126 175.900 0.113 0.000 1.136 153 Y CA 2.069 60.218 58.100 0.082 0.000 1.147 153 Y CB -0.389 38.122 38.460 0.084 0.000 0.987 153 Y HN 0.191 nan 8.280 nan 0.000 0.509 154 T N 0.402 115.092 114.554 0.227 0.000 2.708 154 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 154 T C 2.129 176.954 174.700 0.209 0.000 1.037 154 T CA 1.556 63.792 62.100 0.226 0.000 1.146 154 T CB -0.839 68.155 68.868 0.210 0.000 0.865 154 T HN 0.466 nan 8.240 nan 0.000 0.435 155 A N 1.772 124.681 122.820 0.149 0.000 1.908 155 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 155 A C 2.632 180.251 177.584 0.057 0.000 1.181 155 A CA 2.538 54.639 52.037 0.107 0.000 0.627 155 A CB -1.343 17.739 19.000 0.137 0.000 0.818 155 A HN 0.661 nan 8.150 nan 0.000 0.445 156 T N -2.790 111.742 114.554 -0.037 0.000 2.857 156 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 156 T C 1.795 176.457 174.700 -0.063 0.000 1.048 156 T CA 1.313 63.367 62.100 -0.077 0.000 1.139 156 T CB -0.164 68.631 68.868 -0.121 0.000 0.874 156 T HN 0.268 nan 8.240 nan 0.000 0.455 157 K N 0.496 120.829 120.400 -0.112 0.000 2.148 157 K HA 0.148 4.468 4.320 -0.000 0.000 0.204 157 K C 1.836 178.425 176.600 -0.017 0.000 1.050 157 K CA 0.717 56.920 56.287 -0.140 0.000 0.942 157 K CB -0.714 31.622 32.500 -0.272 0.000 0.724 157 K HN 0.427 nan 8.250 nan 0.000 0.446 158 F N 1.229 121.154 119.950 -0.043 0.000 2.206 158 F HA -0.100 4.427 4.527 0.000 0.000 0.298 158 F C 2.360 178.158 175.800 -0.003 0.000 1.090 158 F CA 1.094 59.097 58.000 0.005 0.000 1.323 158 F CB -0.444 38.567 39.000 0.018 0.000 1.028 158 F HN -0.008 nan 8.300 nan 0.000 0.492 159 A N -0.411 122.506 122.820 0.161 0.000 1.902 159 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 159 A C 2.330 179.928 177.584 0.022 0.000 1.181 159 A CA 1.834 53.911 52.037 0.068 0.000 0.623 159 A CB -1.213 17.798 19.000 0.019 0.000 0.818 159 A HN 0.165 nan 8.150 nan 0.000 0.443 160 V N 0.210 120.123 119.914 -0.001 0.000 2.407 160 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 160 V C 2.649 178.737 176.094 -0.010 0.000 1.055 160 V CA 2.255 64.543 62.300 -0.019 0.000 1.049 160 V CB -0.831 30.958 31.823 -0.056 0.000 0.662 160 V HN 0.696 nan 8.190 nan 0.000 0.455 161 R N 0.306 120.805 120.500 -0.002 0.000 2.081 161 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 161 R C 2.295 178.614 176.300 0.031 0.000 1.131 161 R CA 1.927 58.051 56.100 0.040 0.000 0.960 161 R CB -0.679 29.635 30.300 0.024 0.000 0.856 161 R HN 0.524 nan 8.270 nan 0.000 0.436 162 G N 1.052 109.870 108.800 0.031 0.000 2.394 162 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.215 162 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.215 162 G C 1.312 176.216 174.900 0.008 0.000 1.165 162 G CA 0.431 45.546 45.100 0.025 0.000 0.784 162 G HN 0.312 nan 8.290 nan 0.000 0.535 163 L N 1.185 122.407 121.223 -0.001 0.000 2.131 163 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 163 L C 2.806 179.686 176.870 0.016 0.000 1.092 163 L CA 2.256 57.091 54.840 -0.008 0.000 0.759 163 L CB -0.824 41.230 42.059 -0.010 0.000 0.903 163 L HN 0.159 nan 8.230 nan 0.000 0.435 164 T N -0.438 114.128 114.554 0.020 0.000 2.759 164 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 164 T C 1.844 176.558 174.700 0.023 0.000 1.042 164 T CA 1.827 63.943 62.100 0.026 0.000 1.140 164 T CB -0.102 68.789 68.868 0.038 0.000 0.864 164 T HN 0.415 nan 8.240 nan 0.000 0.455 165 K N 1.253 121.664 120.400 0.018 0.000 2.031 165 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 165 K C 2.880 179.483 176.600 0.005 0.000 1.049 165 K CA 1.512 57.805 56.287 0.009 0.000 0.939 165 K CB -0.255 32.247 32.500 0.004 0.000 0.717 165 K HN 0.394 nan 8.250 nan 0.000 0.438 166 S N 1.176 116.878 115.700 0.003 0.000 2.370 166 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 166 S C 2.304 176.911 174.600 0.013 0.000 1.033 166 S CA 1.919 60.120 58.200 0.002 0.000 1.011 166 S CB -1.135 62.058 63.200 -0.010 0.000 0.852 166 S HN 0.445 nan 8.310 nan 0.000 0.457 167 T N 0.178 114.747 114.554 0.025 0.000 2.904 167 T HA 0.236 4.586 4.350 -0.000 0.000 0.267 167 T C 2.016 176.724 174.700 0.014 0.000 1.059 167 T CA 0.996 63.117 62.100 0.034 0.000 1.137 167 T CB -0.854 68.045 68.868 0.052 0.000 0.879 167 T HN 0.567 nan 8.240 nan 0.000 0.467 168 A N 1.929 124.754 122.820 0.008 0.000 1.902 168 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 168 A C 2.436 180.014 177.584 -0.009 0.000 1.181 168 A CA 1.442 53.478 52.037 -0.002 0.000 0.623 168 A CB -0.955 18.044 19.000 -0.001 0.000 0.818 168 A HN 0.545 nan 8.150 nan 0.000 0.443 169 L N -1.022 120.197 121.223 -0.007 0.000 2.046 169 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 169 L C 2.669 179.536 176.870 -0.005 0.000 1.077 169 L CA 1.871 56.705 54.840 -0.010 0.000 0.747 169 L CB -0.485 41.569 42.059 -0.008 0.000 0.896 169 L HN 0.585 nan 8.230 nan 0.000 0.432 170 E N 0.521 120.722 120.200 0.002 0.000 2.107 170 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 170 E C 2.212 178.813 176.600 0.001 0.000 0.982 170 E CA 0.810 57.213 56.400 0.005 0.000 0.809 170 E CB 0.099 29.808 29.700 0.014 0.000 0.756 170 E HN 0.471 nan 8.360 nan 0.000 0.459 171 L N -0.367 120.855 121.223 -0.002 0.000 2.446 171 L HA 0.164 4.504 4.340 -0.000 0.000 0.219 171 L C 2.399 179.264 176.870 -0.009 0.000 1.116 171 L CA 0.348 55.184 54.840 -0.006 0.000 0.844 171 L CB -0.181 41.873 42.059 -0.010 0.000 0.970 171 L HN 0.232 nan 8.230 nan 0.000 0.457 172 G N 1.817 110.610 108.800 -0.012 0.000 2.491 172 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 172 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 172 G C -0.603 174.292 174.900 -0.008 0.000 1.180 172 G CA 0.787 45.877 45.100 -0.017 0.000 0.774 172 G HN 0.309 nan 8.290 nan 0.000 0.562 173 P HA 0.004 nan 4.420 nan 0.000 0.221 173 P C 1.704 179.006 177.300 0.003 0.000 1.145 173 P CA 1.212 64.313 63.100 0.001 0.000 0.795 173 P CB 0.093 31.794 31.700 0.002 0.000 0.775 174 S N -2.098 113.603 115.700 0.000 0.000 2.575 174 S HA 0.305 4.775 4.470 -0.000 0.000 0.215 174 S C 1.490 176.092 174.600 0.003 0.000 0.966 174 S CA 0.545 58.746 58.200 0.002 0.000 0.911 174 S CB -0.389 62.810 63.200 -0.001 0.000 0.780 174 S HN 0.317 nan 8.310 nan 0.000 0.514 175 G N 1.636 110.437 108.800 0.002 0.000 2.141 175 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 175 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 175 G C -0.031 174.868 174.900 -0.001 0.000 0.982 175 G CA -0.235 44.867 45.100 0.003 0.000 0.662 175 G HN 0.505 nan 8.290 nan 0.000 0.527 176 I N 0.852 121.418 120.570 -0.006 0.000 2.336 176 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 176 I C 0.769 176.875 176.117 -0.018 0.000 0.991 176 I CA -0.809 60.485 61.300 -0.010 0.000 1.227 176 I CB 1.218 39.212 38.000 -0.010 0.000 1.366 176 I HN -0.003 nan 8.210 nan 0.000 0.466 177 R N 4.894 125.380 120.500 -0.024 0.000 2.540 177 R HA 0.747 5.087 4.340 -0.000 0.000 0.287 177 R C -1.210 175.076 176.300 -0.024 0.000 0.980 177 R CA -0.799 55.284 56.100 -0.029 0.000 0.966 177 R CB 2.187 32.462 30.300 -0.041 0.000 1.106 177 R HN 0.340 nan 8.270 nan 0.000 0.480 178 V N 3.002 122.910 119.914 -0.011 0.000 2.525 178 V HA 0.393 4.513 4.120 -0.000 0.000 0.299 178 V C -0.584 175.528 176.094 0.029 0.000 1.034 178 V CA -0.955 61.344 62.300 -0.001 0.000 0.863 178 V CB 1.654 33.478 31.823 0.002 0.000 0.999 178 V HN 0.790 nan 8.190 nan 0.000 0.423 179 N N 1.816 120.538 118.700 0.035 0.000 2.405 179 N HA 0.663 5.403 4.740 -0.000 0.000 0.285 179 N C -0.892 174.676 175.510 0.097 0.000 1.262 179 N CA -0.527 52.593 53.050 0.117 0.000 0.773 179 N CB 2.602 41.178 38.487 0.150 0.000 1.490 179 N HN 0.745 nan 8.380 nan 0.000 0.486 180 S N -0.165 115.647 115.700 0.185 0.000 2.513 180 S HA 0.669 5.139 4.470 -0.000 0.000 0.299 180 S C -0.385 174.298 174.600 0.138 0.000 1.087 180 S CA -0.759 57.490 58.200 0.082 0.000 1.012 180 S CB 1.203 64.434 63.200 0.052 0.000 1.044 180 S HN 0.417 nan 8.310 nan 0.000 0.485 181 I N 2.308 122.840 120.570 -0.063 0.000 2.377 181 I HA 0.347 4.517 4.170 -0.000 0.000 0.293 181 I C -0.913 175.074 176.117 -0.217 0.000 0.987 181 I CA -0.709 60.599 61.300 0.013 0.000 1.185 181 I CB 1.380 39.377 38.000 -0.005 0.000 1.341 181 I HN 0.748 nan 8.210 nan 0.000 0.455 182 H N 5.885 124.977 119.070 0.035 0.000 2.736 182 H HA 0.331 4.887 4.556 -0.000 0.000 0.271 182 H C -2.515 172.807 175.328 -0.010 0.000 1.184 182 H CA -1.741 54.300 56.048 -0.012 0.000 1.378 182 H CB 0.531 30.258 29.762 -0.058 0.000 1.428 182 H HN 0.303 nan 8.280 nan 0.000 0.500 183 P HA 0.250 nan 4.420 nan 0.000 0.281 183 P C 0.598 177.908 177.300 0.016 0.000 1.264 183 P CA -0.418 62.712 63.100 0.050 0.000 0.824 183 P CB 2.027 33.766 31.700 0.065 0.000 1.092 184 G N 0.707 109.494 108.800 -0.021 0.000 2.630 184 G HA2 0.338 4.298 3.960 -0.000 0.000 0.223 184 G HA3 0.338 4.298 3.960 -0.000 0.000 0.223 184 G C -0.579 174.367 174.900 0.077 0.000 1.434 184 G CA -0.535 44.503 45.100 -0.102 0.000 1.057 184 G HN 0.506 nan 8.290 nan 0.000 0.570 185 L N 0.366 121.727 121.223 0.230 0.000 2.462 185 L HA 0.418 4.758 4.340 -0.000 0.000 0.272 185 L C -0.174 176.757 176.870 0.102 0.000 1.166 185 L CA 0.128 55.106 54.840 0.229 0.000 0.880 185 L CB 0.636 42.848 42.059 0.255 0.000 1.142 185 L HN 0.080 nan 8.230 nan 0.000 0.473 186 V N 5.289 125.241 119.914 0.063 0.000 2.555 186 V HA 0.360 4.480 4.120 -0.000 0.000 0.302 186 V C 0.022 176.121 176.094 0.008 0.000 1.038 186 V CA -1.072 61.250 62.300 0.037 0.000 0.887 186 V CB 1.737 33.587 31.823 0.044 0.000 0.991 186 V HN 0.612 nan 8.190 nan 0.000 0.434 187 K N 3.720 124.120 120.400 0.000 0.000 2.167 187 K HA 0.386 4.706 4.320 -0.000 0.000 0.275 187 K C 0.201 176.793 176.600 -0.013 0.000 1.103 187 K CA 0.002 56.281 56.287 -0.014 0.000 0.963 187 K CB 0.179 32.672 32.500 -0.012 0.000 1.243 187 K HN 0.959 nan 8.250 nan 0.000 0.407 188 T N -1.774 112.772 114.554 -0.013 0.000 2.812 188 T HA 0.350 4.700 4.350 -0.000 0.000 0.294 188 T C -2.210 172.496 174.700 0.009 0.000 1.159 188 T CA -1.626 60.471 62.100 -0.005 0.000 1.008 188 T CB 1.754 70.621 68.868 -0.002 0.000 1.289 188 T HN 0.084 nan 8.240 nan 0.000 0.514 189 P HA -0.038 nan 4.420 nan 0.000 0.225 189 P C 1.590 178.946 177.300 0.093 0.000 1.148 189 P CA 0.711 63.842 63.100 0.052 0.000 0.779 189 P CB -0.022 31.704 31.700 0.044 0.000 0.780 190 M N 0.699 120.346 119.600 0.080 0.000 2.175 190 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 190 M C 0.761 177.147 176.300 0.143 0.000 1.063 190 M CA 2.199 57.572 55.300 0.121 0.000 1.119 190 M CB -0.318 32.336 32.600 0.091 0.000 1.377 190 M HN -0.041 nan 8.290 nan 0.000 0.415 191 T N -3.320 111.224 114.554 -0.017 0.000 3.296 191 T HA 0.175 4.525 4.350 -0.000 0.000 0.285 191 T C 0.216 174.725 174.700 -0.318 0.000 1.014 191 T CA -0.001 61.918 62.100 -0.303 0.000 0.920 191 T CB -0.448 68.240 68.868 -0.300 0.000 1.143 191 T HN 0.447 nan 8.240 nan 0.000 0.522 192 D N 0.781 121.140 120.400 -0.069 0.000 2.310 192 D HA -0.135 4.505 4.640 -0.000 0.000 0.212 192 D C 1.606 177.908 176.300 0.004 0.000 0.965 192 D CA 0.364 54.351 54.000 -0.021 0.000 0.879 192 D CB -0.502 40.332 40.800 0.057 0.000 0.921 192 D HN 0.770 nan 8.370 nan 0.000 0.510 193 W N 0.815 122.098 121.300 -0.028 0.000 3.256 193 W HA 0.331 4.991 4.660 -0.000 0.000 0.269 193 W C -0.661 175.833 176.519 -0.043 0.000 1.310 193 W CA -0.503 56.823 57.345 -0.031 0.000 1.673 193 W CB -0.582 28.860 29.460 -0.030 0.000 1.115 193 W HN -0.252 nan 8.180 nan 0.000 0.686 194 V N 5.189 124.710 119.914 -0.656 0.000 2.439 194 V HA 0.226 4.346 4.120 -0.000 0.000 0.282 194 V C -1.468 174.430 176.094 -0.326 0.000 1.039 194 V CA -1.876 60.030 62.300 -0.656 0.000 0.913 194 V CB 1.111 32.395 31.823 -0.898 0.000 0.983 194 V HN -0.247 nan 8.190 nan 0.000 0.460 195 P HA 0.127 nan 4.420 nan 0.000 0.267 195 P C 0.475 177.675 177.300 -0.167 0.000 1.205 195 P CA 0.054 63.062 63.100 -0.152 0.000 0.765 195 P CB 0.966 32.595 31.700 -0.119 0.000 0.828 196 E N 1.422 121.557 120.200 -0.110 0.000 2.209 196 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 196 E C 0.774 177.340 176.600 -0.057 0.000 0.993 196 E CA 1.268 57.620 56.400 -0.079 0.000 0.819 196 E CB -0.014 29.660 29.700 -0.044 0.000 0.745 196 E HN 0.618 nan 8.360 nan 0.000 0.477 197 D N 0.355 120.717 120.400 -0.063 0.000 2.491 197 D HA -0.015 4.625 4.640 -0.000 0.000 0.228 197 D C 1.350 177.605 176.300 -0.075 0.000 1.183 197 D CA -0.169 53.810 54.000 -0.036 0.000 0.827 197 D CB -0.205 40.583 40.800 -0.019 0.000 0.989 197 D HN 0.208 nan 8.370 nan 0.000 0.494 198 I N -0.539 119.922 120.570 -0.182 0.000 2.286 198 I HA -0.066 4.104 4.170 -0.000 0.000 0.248 198 I C 0.056 175.995 176.117 -0.296 0.000 1.115 198 I CA 0.751 61.864 61.300 -0.312 0.000 1.392 198 I CB 0.116 37.787 38.000 -0.550 0.000 1.065 198 I HN -0.163 nan 8.210 nan 0.000 0.418 199 F N 0.717 120.650 119.950 -0.029 0.000 2.377 199 F HA 0.286 4.813 4.527 -0.000 0.000 0.328 199 F C 0.535 176.333 175.800 -0.003 0.000 1.094 199 F CA -0.804 57.188 58.000 -0.014 0.000 1.093 199 F CB 0.798 39.791 39.000 -0.013 0.000 1.214 199 F HN -0.115 nan 8.300 nan 0.000 0.518 200 Q N 2.183 122.126 119.800 0.237 0.000 2.369 200 Q HA 0.198 4.538 4.340 -0.000 0.000 0.247 200 Q C -0.359 175.706 176.000 0.109 0.000 1.083 200 Q CA -0.452 55.433 55.803 0.137 0.000 0.905 200 Q CB 0.588 29.398 28.738 0.120 0.000 1.305 200 Q HN 0.631 nan 8.270 nan 0.000 0.465 201 T N -2.162 112.447 114.554 0.092 0.000 2.895 201 T HA 0.556 4.906 4.350 -0.000 0.000 0.283 201 T C 0.949 175.673 174.700 0.041 0.000 1.014 201 T CA -0.522 61.611 62.100 0.056 0.000 1.037 201 T CB 1.815 70.719 68.868 0.059 0.000 1.006 201 T HN 0.432 nan 8.240 nan 0.000 0.468 202 A N 1.570 124.405 122.820 0.025 0.000 1.968 202 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 202 A C 2.032 179.627 177.584 0.018 0.000 1.169 202 A CA 0.689 52.739 52.037 0.021 0.000 0.638 202 A CB -0.771 18.236 19.000 0.011 0.000 0.812 202 A HN 0.846 nan 8.150 nan 0.000 0.446 203 L N -0.878 120.356 121.223 0.017 0.000 2.558 203 L HA 0.165 4.505 4.340 -0.000 0.000 0.225 203 L C 1.516 178.398 176.870 0.019 0.000 1.128 203 L CA 0.376 55.225 54.840 0.015 0.000 0.868 203 L CB -0.546 41.520 42.059 0.012 0.000 1.006 203 L HN 0.525 nan 8.230 nan 0.000 0.454 204 G N 2.343 111.159 108.800 0.026 0.000 2.366 204 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.299 204 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.299 204 G C 0.189 175.103 174.900 0.025 0.000 1.020 204 G CA 0.830 45.946 45.100 0.027 0.000 1.026 204 G HN 0.655 nan 8.290 nan 0.000 0.512 205 R N -2.238 118.281 120.500 0.031 0.000 2.765 205 R HA 0.753 5.093 4.340 -0.000 0.000 0.277 205 R C -0.106 176.217 176.300 0.038 0.000 1.028 205 R CA -0.511 55.605 56.100 0.027 0.000 0.860 205 R CB 0.135 30.446 30.300 0.018 0.000 1.270 205 R HN 1.199 nan 8.270 nan 0.000 0.484 206 A N 1.009 123.848 122.820 0.032 0.000 2.257 206 A HA 0.791 5.111 4.320 -0.000 0.000 0.289 206 A C 0.010 177.614 177.584 0.033 0.000 1.095 206 A CA -0.163 51.900 52.037 0.043 0.000 0.836 206 A CB 0.684 19.699 19.000 0.025 0.000 1.111 206 A HN 0.918 nan 8.150 nan 0.000 0.497 207 A N 0.174 123.016 122.820 0.038 0.000 2.302 207 A HA 0.608 4.928 4.320 -0.000 0.000 0.285 207 A C -0.199 177.398 177.584 0.022 0.000 1.105 207 A CA -0.497 51.558 52.037 0.031 0.000 0.816 207 A CB 0.214 19.236 19.000 0.038 0.000 1.067 207 A HN 0.725 nan 8.150 nan 0.000 0.489 208 E N 1.937 122.149 120.200 0.020 0.000 2.204 208 E HA 0.274 4.624 4.350 -0.000 0.000 0.276 208 E C -1.823 174.788 176.600 0.018 0.000 0.974 208 E CA -2.148 54.260 56.400 0.013 0.000 0.815 208 E CB 0.867 30.573 29.700 0.009 0.000 1.119 208 E HN 0.370 nan 8.360 nan 0.000 0.393 209 P HA -0.206 nan 4.420 nan 0.000 0.216 209 P C 1.490 178.811 177.300 0.036 0.000 1.154 209 P CA 0.910 64.011 63.100 0.003 0.000 0.865 209 P CB 0.270 31.943 31.700 -0.045 0.000 0.789 210 V N 0.560 120.490 119.914 0.026 0.000 2.594 210 V HA -0.216 3.904 4.120 -0.000 0.000 0.253 210 V C 2.233 178.359 176.094 0.053 0.000 1.069 210 V CA 1.876 64.201 62.300 0.043 0.000 1.082 210 V CB -1.107 30.729 31.823 0.021 0.000 0.680 210 V HN 0.106 nan 8.190 nan 0.000 0.469 211 E N -0.747 119.479 120.200 0.044 0.000 2.268 211 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 211 E C 2.065 178.698 176.600 0.055 0.000 0.995 211 E CA 1.321 57.745 56.400 0.039 0.000 0.836 211 E CB 0.047 29.765 29.700 0.030 0.000 0.763 211 E HN 0.588 nan 8.360 nan 0.000 0.491 212 V N 0.165 120.133 119.914 0.090 0.000 2.599 212 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 212 V C 2.099 178.262 176.094 0.114 0.000 1.046 212 V CA 1.100 63.471 62.300 0.117 0.000 1.065 212 V CB 0.116 32.051 31.823 0.186 0.000 0.703 212 V HN 0.145 nan 8.190 nan 0.000 0.464 213 S N 1.195 117.014 115.700 0.197 0.000 2.400 213 S HA -0.189 4.281 4.470 -0.000 0.000 0.232 213 S C 1.864 176.483 174.600 0.033 0.000 1.025 213 S CA 1.413 59.718 58.200 0.175 0.000 0.993 213 S CB -0.416 62.935 63.200 0.252 0.000 0.808 213 S HN 0.602 nan 8.310 nan 0.000 0.478 214 N N 1.419 120.142 118.700 0.038 0.000 2.166 214 N HA -0.041 4.699 4.740 -0.000 0.000 0.186 214 N C 1.573 177.094 175.510 0.019 0.000 1.019 214 N CA 0.660 53.724 53.050 0.023 0.000 0.856 214 N CB -0.510 37.989 38.487 0.019 0.000 0.993 214 N HN 0.281 nan 8.380 nan 0.000 0.426 215 L N 0.673 121.897 121.223 0.003 0.000 2.109 215 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 215 L C 1.947 178.782 176.870 -0.058 0.000 1.086 215 L CA 0.999 55.838 54.840 -0.002 0.000 0.760 215 L CB -0.446 41.614 42.059 0.001 0.000 0.910 215 L HN -0.141 nan 8.230 nan 0.000 0.437 216 V N -1.171 118.660 119.914 -0.138 0.000 2.343 216 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 216 V C 2.516 178.527 176.094 -0.138 0.000 1.051 216 V CA 1.673 63.839 62.300 -0.223 0.000 1.036 216 V CB -0.500 31.049 31.823 -0.456 0.000 0.654 216 V HN 0.317 nan 8.190 nan 0.000 0.451 217 V N -0.863 119.006 119.914 -0.074 0.000 2.343 217 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 217 V C 2.211 178.286 176.094 -0.032 0.000 1.051 217 V CA 2.504 64.780 62.300 -0.040 0.000 1.036 217 V CB -0.789 31.032 31.823 -0.003 0.000 0.654 217 V HN 0.671 nan 8.190 nan 0.000 0.451 218 Y N 0.581 120.815 120.300 -0.111 0.000 2.128 218 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 218 Y C 2.181 177.987 175.900 -0.156 0.000 1.154 218 Y CA 1.741 59.772 58.100 -0.115 0.000 1.149 218 Y CB -0.324 38.067 38.460 -0.115 0.000 0.976 218 Y HN 0.155 nan 8.280 nan 0.000 0.505 219 L N -0.492 120.546 121.223 -0.308 0.000 2.201 219 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 219 L C 2.656 179.352 176.870 -0.291 0.000 1.105 219 L CA 0.920 55.513 54.840 -0.411 0.000 0.775 219 L CB -0.806 41.025 42.059 -0.380 0.000 0.913 219 L HN 0.334 nan 8.230 nan 0.000 0.440 220 A N -0.238 122.458 122.820 -0.207 0.000 1.970 220 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 220 A C 1.608 179.108 177.584 -0.140 0.000 1.170 220 A CA 0.866 52.820 52.037 -0.139 0.000 0.645 220 A CB -0.374 18.568 19.000 -0.095 0.000 0.816 220 A HN 0.452 nan 8.150 nan 0.000 0.447 221 S N -0.073 115.520 115.700 -0.177 0.000 2.600 221 S HA 0.149 4.619 4.470 -0.000 0.000 0.265 221 S C 0.122 174.607 174.600 -0.191 0.000 1.325 221 S CA -0.005 58.100 58.200 -0.158 0.000 1.002 221 S CB 0.570 63.687 63.200 -0.138 0.000 0.921 221 S HN 0.318 nan 8.310 nan 0.000 0.554 222 D N 0.636 120.955 120.400 -0.135 0.000 2.363 222 D HA 0.019 4.659 4.640 -0.000 0.000 0.226 222 D C 1.387 177.613 176.300 -0.124 0.000 1.020 222 D CA 0.510 54.441 54.000 -0.116 0.000 0.892 222 D CB -0.122 40.631 40.800 -0.078 0.000 0.900 222 D HN 0.727 nan 8.370 nan 0.000 0.531 223 E N 0.351 120.450 120.200 -0.169 0.000 2.153 223 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 223 E C 1.407 177.883 176.600 -0.207 0.000 0.988 223 E CA 0.907 57.227 56.400 -0.132 0.000 0.811 223 E CB 0.080 29.738 29.700 -0.070 0.000 0.746 223 E HN 0.134 nan 8.360 nan 0.000 0.466 224 S N 0.290 115.707 115.700 -0.472 0.000 2.685 224 S HA 0.063 4.533 4.470 -0.000 0.000 0.240 224 S C 1.507 176.033 174.600 -0.122 0.000 0.967 224 S CA 0.150 58.110 58.200 -0.400 0.000 1.009 224 S CB 0.074 62.809 63.200 -0.775 0.000 0.776 224 S HN 0.177 nan 8.310 nan 0.000 0.467 225 S N 0.399 116.068 115.700 -0.052 0.000 2.420 225 S HA -0.204 4.266 4.470 -0.000 0.000 0.237 225 S C 1.092 175.765 174.600 0.122 0.000 1.023 225 S CA 0.796 59.008 58.200 0.020 0.000 0.991 225 S CB -0.788 62.432 63.200 0.033 0.000 0.792 225 S HN 0.689 nan 8.310 nan 0.000 0.488 226 Y N 1.738 122.042 120.300 0.008 0.000 2.555 226 Y HA 0.488 5.038 4.550 0.000 0.000 0.259 226 Y C 0.161 176.099 175.900 0.063 0.000 1.179 226 Y CA -0.979 57.140 58.100 0.032 0.000 1.230 226 Y CB 0.325 38.806 38.460 0.036 0.000 1.146 226 Y HN 0.166 nan 8.280 nan 0.000 0.526 227 S N 0.342 116.085 115.700 0.071 0.000 2.433 227 S HA 0.543 5.013 4.470 -0.000 0.000 0.310 227 S C -0.389 174.245 174.600 0.057 0.000 1.097 227 S CA -0.319 57.951 58.200 0.116 0.000 1.103 227 S CB 1.330 64.748 63.200 0.364 0.000 0.992 227 S HN 0.236 nan 8.310 nan 0.000 0.469 228 T N 1.282 115.844 114.554 0.014 0.000 2.932 228 T HA 0.548 4.898 4.350 -0.000 0.000 0.318 228 T C 0.582 175.291 174.700 0.015 0.000 1.265 228 T CA 0.477 62.584 62.100 0.011 0.000 1.036 228 T CB 0.881 69.719 68.868 -0.050 0.000 1.209 228 T HN 1.069 nan 8.240 nan 0.000 0.484 229 G N 1.629 110.453 108.800 0.041 0.000 2.155 229 G HA2 0.034 3.994 3.960 -0.000 0.000 0.257 229 G HA3 0.034 3.994 3.960 -0.000 0.000 0.257 229 G C 0.319 175.242 174.900 0.038 0.000 0.983 229 G CA 0.399 45.516 45.100 0.029 0.000 0.676 229 G HN 1.304 nan 8.290 nan 0.000 0.528 230 A N -0.548 122.327 122.820 0.093 0.000 2.294 230 A HA 0.796 5.116 4.320 -0.000 0.000 0.330 230 A C 0.050 177.680 177.584 0.077 0.000 1.133 230 A CA -0.416 51.629 52.037 0.014 0.000 0.836 230 A CB 0.851 19.784 19.000 -0.111 0.000 1.190 230 A HN 0.393 nan 8.150 nan 0.000 0.492 231 E N 0.279 120.413 120.200 -0.110 0.000 2.146 231 E HA 0.445 4.795 4.350 -0.000 0.000 0.282 231 E C -1.769 174.711 176.600 -0.201 0.000 0.989 231 E CA 0.116 56.507 56.400 -0.015 0.000 0.799 231 E CB 1.105 30.641 29.700 -0.273 0.000 1.088 231 E HN 0.432 nan 8.360 nan 0.000 0.397 232 F N 2.290 122.321 119.950 0.134 0.000 2.375 232 F HA 0.244 4.771 4.527 -0.000 0.000 0.361 232 F C -0.199 175.661 175.800 0.101 0.000 1.117 232 F CA -0.934 57.114 58.000 0.081 0.000 1.037 232 F CB 1.047 40.095 39.000 0.079 0.000 1.192 232 F HN 0.150 nan 8.300 nan 0.000 0.452 233 V N 4.456 124.435 119.914 0.109 0.000 2.432 233 V HA 0.375 4.495 4.120 -0.000 0.000 0.275 233 V C -0.247 175.885 176.094 0.064 0.000 1.043 233 V CA -0.679 61.662 62.300 0.069 0.000 0.925 233 V CB 1.674 33.470 31.823 -0.045 0.000 0.985 233 V HN 0.499 nan 8.190 nan 0.000 0.466 234 V N 5.460 125.413 119.914 0.064 0.000 2.383 234 V HA 0.446 4.566 4.120 -0.000 0.000 0.261 234 V C -0.018 176.085 176.094 0.015 0.000 0.987 234 V CA -0.255 62.071 62.300 0.042 0.000 0.853 234 V CB 1.057 32.917 31.823 0.061 0.000 1.095 234 V HN 1.054 nan 8.190 nan 0.000 0.461 235 D N 2.652 123.042 120.400 -0.017 0.000 2.540 235 D HA 0.240 4.880 4.640 -0.000 0.000 0.229 235 D C 1.270 177.541 176.300 -0.048 0.000 1.250 235 D CA 0.424 54.391 54.000 -0.056 0.000 0.817 235 D CB 0.537 41.263 40.800 -0.124 0.000 1.060 235 D HN 0.954 nan 8.370 nan 0.000 0.508 236 G N 0.265 109.053 108.800 -0.020 0.000 2.166 236 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.260 236 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.260 236 G C 1.222 176.113 174.900 -0.015 0.000 0.986 236 G CA 0.699 45.794 45.100 -0.008 0.000 0.683 236 G HN 1.486 nan 8.290 nan 0.000 0.527 237 G N -2.776 106.004 108.800 -0.033 0.000 2.179 237 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 237 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 237 G C 1.252 176.125 174.900 -0.046 0.000 0.990 237 G CA 1.364 46.445 45.100 -0.033 0.000 0.646 237 G HN 1.393 nan 8.290 nan 0.000 0.517 238 T N 0.868 115.376 114.554 -0.078 0.000 2.607 238 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 238 T C 2.697 177.336 174.700 -0.102 0.000 1.049 238 T CA 3.309 65.347 62.100 -0.104 0.000 1.162 238 T CB -0.587 68.126 68.868 -0.258 0.000 0.863 238 T HN 1.298 nan 8.240 nan 0.000 0.424 239 V N 0.159 119.999 119.914 -0.124 0.000 3.305 239 V HA 0.310 4.430 4.120 -0.000 0.000 0.269 239 V C 2.306 178.354 176.094 -0.076 0.000 1.157 239 V CA 1.015 63.254 62.300 -0.102 0.000 1.157 239 V CB -1.345 30.406 31.823 -0.119 0.000 0.772 239 V HN 0.433 nan 8.190 nan 0.000 0.498 240 A N 0.461 123.242 122.820 -0.064 0.000 2.169 240 A HA 0.562 4.882 4.320 -0.000 0.000 0.212 240 A C 1.355 178.919 177.584 -0.034 0.000 1.153 240 A CA 0.856 52.865 52.037 -0.048 0.000 0.756 240 A CB -0.588 18.388 19.000 -0.040 0.000 0.813 240 A HN 0.794 nan 8.150 nan 0.000 0.471 241 G N -1.360 107.418 108.800 -0.036 0.000 2.644 241 G HA2 0.559 4.519 3.960 -0.000 0.000 0.307 241 G HA3 0.559 4.519 3.960 -0.000 0.000 0.307 241 G C -0.760 174.093 174.900 -0.078 0.000 1.250 241 G CA -0.803 44.279 45.100 -0.029 0.000 0.996 241 G HN 0.158 nan 8.290 nan 0.000 0.489 242 L N 0.731 121.871 121.223 -0.138 0.000 2.325 242 L HA 0.557 4.897 4.340 -0.000 0.000 0.279 242 L C 0.916 177.500 176.870 -0.477 0.000 1.054 242 L CA -0.891 53.803 54.840 -0.244 0.000 0.804 242 L CB 1.749 43.684 42.059 -0.207 0.000 1.200 242 L HN 0.597 nan 8.230 nan 0.000 0.436 243 A N 3.107 125.751 122.820 -0.292 0.000 2.484 243 A HA 0.228 4.548 4.320 -0.000 0.000 0.268 243 A C -0.393 177.014 177.584 -0.294 0.000 1.114 243 A CA -0.137 51.765 52.037 -0.226 0.000 0.780 243 A CB -0.426 18.533 19.000 -0.067 0.000 1.061 243 A HN 0.624 nan 8.150 nan 0.000 0.505 244 H N 2.035 121.124 119.070 0.032 0.000 2.499 244 H HA 0.317 4.873 4.556 0.000 0.000 0.340 244 H C 0.091 175.434 175.328 0.024 0.000 1.148 244 H CA -0.524 55.538 56.048 0.025 0.000 1.215 244 H CB 1.457 31.232 29.762 0.021 0.000 1.529 244 H HN 0.824 nan 8.280 nan 0.000 0.510 245 N N 0.000 118.789 118.700 0.149 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.101 53.050 0.085 0.000 0.885 245 N CB 0.000 38.524 38.487 0.061 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667