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 2ga4_1_A DATA FIRST_RESID 1 DATA SEQUENCE REFTIDFSTQ QSYVSSLNSI RTEISTPLEH ISQGTTSVSV INHTPPGSYF DATA SEQUENCE AVDIRGLDVY QARFDHLRLI IEQNNLYVAG FVNTATNTFY RFSDFTHISV DATA SEQUENCE PGVTTVSMTT DSSYTTLQRV AALERSGMQI SRHSLVSSYL ALMEFSGNTM DATA SEQUENCE TRDASRAVLR FVTVTAEALR FRQIQREFRQ ALSETAPVYT MTPGDVDLTL DATA SEQUENCE NWGRISNVLP EYRGEDGVRV GRISFNNISA ILGTVAVILN cHXXXXXXXX DATA SEQUENCE XXXXXXQPEc QITGDRPVIK INNTLWESNT AAAFLNRKSQ FLYTTGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.143 176.300 -0.261 0.000 0.893 1 R CA 0.000 55.935 56.100 -0.276 0.000 0.921 1 R CB 0.000 30.140 30.300 -0.266 0.000 0.687 2 E N 3.044 122.984 120.200 -0.435 0.000 2.293 2 E HA 0.627 4.978 4.350 0.002 0.000 0.270 2 E C -1.240 175.073 176.600 -0.479 0.000 0.879 2 E CA -0.743 55.510 56.400 -0.246 0.000 0.756 2 E CB 2.065 31.716 29.700 -0.082 0.000 1.208 2 E HN 0.172 nan 8.360 nan 0.000 0.428 3 F N 0.166 120.164 119.950 0.081 0.000 2.603 3 F HA 0.454 4.982 4.527 0.002 0.000 0.317 3 F C -0.001 175.837 175.800 0.064 0.000 1.066 3 F CA -0.838 57.182 58.000 0.032 0.000 0.941 3 F CB 2.714 41.704 39.000 -0.016 0.000 1.291 3 F HN 0.298 nan 8.300 nan 0.000 0.472 4 T N 2.906 117.607 114.554 0.246 0.000 2.824 4 T HA 0.612 4.963 4.350 0.002 0.000 0.280 4 T C -0.451 174.329 174.700 0.133 0.000 0.995 4 T CA -0.407 61.796 62.100 0.171 0.000 1.009 4 T CB 0.853 69.795 68.868 0.122 0.000 0.955 4 T HN 0.301 nan 8.240 nan 0.000 0.452 5 I N 3.045 123.695 120.570 0.132 0.000 2.354 5 I HA 0.259 4.430 4.170 0.002 0.000 0.286 5 I C -0.385 175.742 176.117 0.016 0.000 1.007 5 I CA -0.693 60.612 61.300 0.009 0.000 1.167 5 I CB 1.323 39.323 38.000 -0.000 0.000 1.320 5 I HN 0.484 nan 8.210 nan 0.000 0.458 6 D N 6.236 126.619 120.400 -0.028 0.000 2.329 6 D HA 0.215 4.856 4.640 0.002 0.000 0.232 6 D C 0.117 176.418 176.300 0.001 0.000 1.088 6 D CA -0.255 53.789 54.000 0.074 0.000 0.835 6 D CB 0.872 41.732 40.800 0.100 0.000 1.078 6 D HN 0.266 nan 8.370 nan 0.000 0.495 7 F N 1.745 121.799 119.950 0.173 0.000 2.731 7 F HA 0.058 4.586 4.527 0.001 0.000 0.304 7 F C 2.349 178.150 175.800 0.001 0.000 1.133 7 F CA -0.192 57.876 58.000 0.114 0.000 1.380 7 F CB 0.148 39.209 39.000 0.101 0.000 1.079 7 F HN 0.279 nan 8.300 nan 0.000 0.550 8 S N -0.454 115.299 115.700 0.087 0.000 2.365 8 S HA -0.140 4.331 4.470 0.002 0.000 0.225 8 S C 1.190 175.652 174.600 -0.229 0.000 1.039 8 S CA 1.819 59.927 58.200 -0.154 0.000 1.033 8 S CB -0.381 62.613 63.200 -0.343 0.000 0.887 8 S HN 0.537 nan 8.310 nan 0.000 0.447 9 T N -2.289 112.189 114.554 -0.127 0.000 2.812 9 T HA 0.417 4.768 4.350 0.002 0.000 0.294 9 T C 0.234 174.928 174.700 -0.010 0.000 1.159 9 T CA -0.858 61.184 62.100 -0.097 0.000 1.008 9 T CB 1.366 70.181 68.868 -0.088 0.000 1.289 9 T HN -0.013 nan 8.240 nan 0.000 0.514 10 Q N -0.297 119.494 119.800 -0.014 0.000 2.124 10 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 10 Q C 2.236 178.282 176.000 0.076 0.000 0.977 10 Q CA 1.370 57.195 55.803 0.037 0.000 0.850 10 Q CB -0.118 28.619 28.738 -0.001 0.000 0.901 10 Q HN 0.650 nan 8.270 nan 0.000 0.429 11 Q N 0.760 120.587 119.800 0.045 0.000 2.050 11 Q HA -0.183 4.158 4.340 0.002 0.000 0.202 11 Q C 2.151 178.180 176.000 0.048 0.000 0.980 11 Q CA 2.216 58.045 55.803 0.043 0.000 0.840 11 Q CB -0.160 28.607 28.738 0.048 0.000 0.898 11 Q HN 0.425 nan 8.270 nan 0.000 0.424 12 S N -0.509 115.234 115.700 0.072 0.000 2.383 12 S HA -0.167 4.304 4.470 0.002 0.000 0.227 12 S C 2.019 176.643 174.600 0.040 0.000 1.026 12 S CA 1.042 59.285 58.200 0.072 0.000 0.981 12 S CB -0.913 62.357 63.200 0.117 0.000 0.818 12 S HN 0.527 nan 8.310 nan 0.000 0.472 13 Y N 2.635 122.871 120.300 -0.107 0.000 2.114 13 Y HA -0.056 4.495 4.550 0.001 0.000 0.284 13 Y C 2.379 178.195 175.900 -0.140 0.000 1.143 13 Y CA 1.514 59.495 58.100 -0.197 0.000 1.135 13 Y CB -0.825 37.528 38.460 -0.179 0.000 0.980 13 Y HN 0.127 nan 8.280 nan 0.000 0.499 14 V N -0.555 119.264 119.914 -0.158 0.000 2.343 14 V HA -0.291 3.830 4.120 0.002 0.000 0.247 14 V C 2.692 178.665 176.094 -0.201 0.000 1.051 14 V CA 2.106 64.262 62.300 -0.240 0.000 1.036 14 V CB -1.138 30.637 31.823 -0.079 0.000 0.654 14 V HN 0.538 nan 8.190 nan 0.000 0.451 15 S N -0.419 115.213 115.700 -0.113 0.000 2.370 15 S HA -0.226 4.245 4.470 0.002 0.000 0.226 15 S C 2.253 176.779 174.600 -0.123 0.000 1.033 15 S CA 2.141 60.288 58.200 -0.089 0.000 1.011 15 S CB -0.307 62.872 63.200 -0.035 0.000 0.852 15 S HN 0.632 nan 8.310 nan 0.000 0.457 16 S N 1.453 117.064 115.700 -0.149 0.000 2.359 16 S HA -0.002 4.469 4.470 0.002 0.000 0.224 16 S C 1.800 176.257 174.600 -0.238 0.000 1.035 16 S CA 1.513 59.619 58.200 -0.157 0.000 1.018 16 S CB -0.506 62.594 63.200 -0.165 0.000 0.876 16 S HN 0.483 nan 8.310 nan 0.000 0.448 17 L N 1.471 122.486 121.223 -0.347 0.000 2.056 17 L HA -0.106 4.235 4.340 0.002 0.000 0.207 17 L C 2.174 178.875 176.870 -0.281 0.000 1.078 17 L CA 0.927 55.556 54.840 -0.352 0.000 0.749 17 L CB -0.785 41.008 42.059 -0.443 0.000 0.901 17 L HN 0.249 nan 8.230 nan 0.000 0.433 18 N N -0.129 118.433 118.700 -0.229 0.000 2.149 18 N HA -0.146 4.594 4.740 0.002 0.000 0.188 18 N C 2.042 177.446 175.510 -0.177 0.000 1.019 18 N CA 1.454 54.398 53.050 -0.176 0.000 0.857 18 N CB -0.297 38.113 38.487 -0.128 0.000 0.997 18 N HN 0.156 nan 8.380 nan 0.000 0.426 19 S N 0.790 116.388 115.700 -0.169 0.000 2.383 19 S HA 0.046 4.517 4.470 0.002 0.000 0.227 19 S C 2.059 176.494 174.600 -0.274 0.000 1.026 19 S CA 0.487 58.605 58.200 -0.137 0.000 0.981 19 S CB -0.090 63.081 63.200 -0.049 0.000 0.818 19 S HN 0.268 nan 8.310 nan 0.000 0.472 20 I N 1.305 121.584 120.570 -0.486 0.000 2.142 20 I HA -0.214 3.957 4.170 0.002 0.000 0.240 20 I C 2.663 178.406 176.117 -0.623 0.000 1.078 20 I CA 1.244 61.962 61.300 -0.970 0.000 1.343 20 I CB -0.297 37.148 38.000 -0.925 0.000 1.046 20 I HN 0.187 nan 8.210 nan 0.000 0.405 21 R N 0.064 120.334 120.500 -0.383 0.000 2.091 21 R HA -0.155 4.186 4.340 0.002 0.000 0.238 21 R C 2.297 178.482 176.300 -0.191 0.000 1.136 21 R CA 2.028 57.978 56.100 -0.250 0.000 0.959 21 R CB -0.801 29.390 30.300 -0.182 0.000 0.856 21 R HN 0.351 nan 8.270 nan 0.000 0.437 22 T N 1.059 115.512 114.554 -0.169 0.000 2.759 22 T HA -0.115 4.236 4.350 0.002 0.000 0.269 22 T C 1.522 176.170 174.700 -0.086 0.000 1.042 22 T CA 1.241 63.278 62.100 -0.105 0.000 1.140 22 T CB -0.068 68.753 68.868 -0.079 0.000 0.864 22 T HN 0.238 nan 8.240 nan 0.000 0.455 23 E N 1.018 121.150 120.200 -0.112 0.000 2.158 23 E HA 0.043 4.394 4.350 0.002 0.000 0.191 23 E C 2.111 178.678 176.600 -0.055 0.000 0.982 23 E CA 0.626 57.008 56.400 -0.030 0.000 0.823 23 E CB -0.184 29.600 29.700 0.140 0.000 0.766 23 E HN 0.719 nan 8.360 nan 0.000 0.468 24 I N -1.898 118.580 120.570 -0.154 0.000 3.956 24 I HA 0.190 4.361 4.170 0.002 0.000 0.333 24 I C 0.441 176.535 176.117 -0.039 0.000 1.302 24 I CA -0.258 60.981 61.300 -0.101 0.000 1.122 24 I CB 0.382 38.261 38.000 -0.201 0.000 1.013 24 I HN -0.154 nan 8.210 nan 0.000 0.405 25 S N -0.395 115.277 115.700 -0.047 0.000 2.638 25 S HA 0.660 5.131 4.470 0.002 0.000 0.274 25 S C -0.392 174.198 174.600 -0.018 0.000 1.157 25 S CA -0.556 57.633 58.200 -0.018 0.000 0.826 25 S CB 2.102 65.290 63.200 -0.020 0.000 1.139 25 S HN 0.098 nan 8.310 nan 0.000 0.474 26 T N 2.859 117.410 114.554 -0.005 0.000 2.841 26 T HA 0.612 4.963 4.350 0.002 0.000 0.285 26 T C -2.964 171.731 174.700 -0.008 0.000 0.991 26 T CA -1.183 60.914 62.100 -0.004 0.000 0.966 26 T CB 1.579 70.454 68.868 0.012 0.000 0.962 26 T HN 0.423 nan 8.240 nan 0.000 0.438 27 P HA 0.109 nan 4.420 nan 0.000 0.266 27 P C -0.248 177.047 177.300 -0.009 0.000 1.195 27 P CA -0.263 62.826 63.100 -0.019 0.000 0.768 27 P CB 0.420 32.105 31.700 -0.026 0.000 0.838 28 L N 2.602 123.824 121.223 -0.002 0.000 2.456 28 L HA -0.003 4.338 4.340 0.002 0.000 0.272 28 L C 1.969 178.836 176.870 -0.004 0.000 1.189 28 L CA 0.122 54.975 54.840 0.023 0.000 0.846 28 L CB 0.340 42.431 42.059 0.053 0.000 1.111 28 L HN 0.439 nan 8.230 nan 0.000 0.475 29 E N 1.542 121.724 120.200 -0.029 0.000 2.118 29 E HA -0.225 4.126 4.350 0.002 0.000 0.195 29 E C 1.458 177.863 176.600 -0.325 0.000 0.992 29 E CA 1.767 58.052 56.400 -0.193 0.000 0.804 29 E CB 0.125 29.664 29.700 -0.268 0.000 0.741 29 E HN 0.545 nan 8.360 nan 0.000 0.458 30 H N -1.125 117.986 119.070 0.068 0.000 2.529 30 H HA 0.261 4.817 4.556 0.001 0.000 0.277 30 H C 0.021 175.448 175.328 0.165 0.000 1.004 30 H CA 0.323 56.435 56.048 0.106 0.000 1.167 30 H CB 0.597 30.425 29.762 0.110 0.000 1.445 30 H HN 0.148 nan 8.280 nan 0.000 0.554 31 I N 1.000 121.656 120.570 0.142 0.000 2.867 31 I HA 0.139 4.310 4.170 0.002 0.000 0.282 31 I C -0.442 175.681 176.117 0.010 0.000 1.437 31 I CA -0.217 61.131 61.300 0.080 0.000 0.918 31 I CB 1.182 39.188 38.000 0.010 0.000 1.612 31 I HN -0.117 nan 8.210 nan 0.000 0.592 32 S N 3.481 119.186 115.700 0.007 0.000 2.566 32 S HA 0.550 5.021 4.470 0.002 0.000 0.273 32 S C -1.566 173.027 174.600 -0.012 0.000 1.157 32 S CA -0.437 57.754 58.200 -0.016 0.000 0.938 32 S CB 1.900 65.085 63.200 -0.026 0.000 1.087 32 S HN 0.358 nan 8.310 nan 0.000 0.474 33 Q N 2.285 122.075 119.800 -0.018 0.000 2.305 33 Q HA 0.520 4.861 4.340 0.002 0.000 0.271 33 Q C 0.768 176.757 176.000 -0.018 0.000 1.046 33 Q CA 0.146 55.941 55.803 -0.013 0.000 0.798 33 Q CB 1.402 30.134 28.738 -0.010 0.000 1.286 33 Q HN 1.209 nan 8.270 nan 0.000 0.435 34 G N 2.181 110.971 108.800 -0.016 0.000 2.634 34 G HA2 -0.379 3.582 3.960 0.002 0.000 0.309 34 G HA3 -0.379 3.582 3.960 0.002 0.000 0.309 34 G C 0.357 175.243 174.900 -0.023 0.000 1.265 34 G CA 0.820 45.909 45.100 -0.018 0.000 0.998 34 G HN 0.804 nan 8.290 nan 0.000 0.551 35 T N -2.659 111.880 114.554 -0.027 0.000 3.258 35 T HA 0.564 4.915 4.350 0.002 0.000 0.263 35 T C 0.192 174.869 174.700 -0.039 0.000 0.983 35 T CA 0.820 62.900 62.100 -0.032 0.000 0.907 35 T CB 0.355 69.204 68.868 -0.032 0.000 1.096 35 T HN 0.712 nan 8.240 nan 0.000 0.556 36 T N 2.149 116.680 114.554 -0.037 0.000 2.809 36 T HA 0.653 5.004 4.350 0.002 0.000 0.296 36 T C -0.500 174.174 174.700 -0.044 0.000 1.015 36 T CA -0.447 61.628 62.100 -0.043 0.000 0.954 36 T CB 1.376 70.222 68.868 -0.038 0.000 0.950 36 T HN 0.365 nan 8.240 nan 0.000 0.450 37 S N 1.423 117.092 115.700 -0.051 0.000 2.720 37 S HA 0.666 5.137 4.470 0.002 0.000 0.287 37 S C -0.740 173.824 174.600 -0.060 0.000 1.168 37 S CA -0.800 57.370 58.200 -0.050 0.000 0.832 37 S CB 1.474 64.650 63.200 -0.040 0.000 1.166 37 S HN 0.413 nan 8.310 nan 0.000 0.493 38 V N 2.129 122.008 119.914 -0.059 0.000 2.370 38 V HA 0.575 4.696 4.120 0.002 0.000 0.279 38 V C -0.331 175.741 176.094 -0.037 0.000 1.029 38 V CA -0.087 62.177 62.300 -0.060 0.000 0.870 38 V CB 1.124 32.902 31.823 -0.076 0.000 0.984 38 V HN 0.852 nan 8.190 nan 0.000 0.451 39 S N 3.572 119.253 115.700 -0.031 0.000 2.568 39 S HA 0.681 5.152 4.470 0.002 0.000 0.302 39 S C -0.489 174.107 174.600 -0.007 0.000 1.082 39 S CA -0.579 57.609 58.200 -0.021 0.000 1.009 39 S CB 2.123 65.305 63.200 -0.030 0.000 1.069 39 S HN 0.411 nan 8.310 nan 0.000 0.500 40 V N 3.046 122.956 119.914 -0.007 0.000 2.394 40 V HA 0.353 4.473 4.120 0.002 0.000 0.282 40 V C 0.103 176.208 176.094 0.018 0.000 1.031 40 V CA -0.669 61.625 62.300 -0.010 0.000 0.881 40 V CB 1.022 32.824 31.823 -0.035 0.000 0.982 40 V HN 0.769 nan 8.190 nan 0.000 0.451 41 I N 4.671 125.270 120.570 0.047 0.000 2.752 41 I HA -0.034 4.137 4.170 0.002 0.000 0.289 41 I C 0.900 177.059 176.117 0.070 0.000 1.197 41 I CA 0.520 61.866 61.300 0.077 0.000 1.432 41 I CB 0.001 38.085 38.000 0.141 0.000 1.359 41 I HN 0.708 nan 8.210 nan 0.000 0.571 42 N N 4.172 122.910 118.700 0.063 0.000 2.492 42 N HA 0.003 4.744 4.740 0.002 0.000 0.260 42 N C -0.113 175.450 175.510 0.090 0.000 1.215 42 N CA -0.450 52.646 53.050 0.076 0.000 0.923 42 N CB 0.300 38.819 38.487 0.053 0.000 1.092 42 N HN 0.515 nan 8.380 nan 0.000 0.448 43 H N 0.922 120.032 119.070 0.066 0.000 2.964 43 H HA 0.112 4.669 4.556 0.001 0.000 0.328 43 H C -0.321 175.052 175.328 0.076 0.000 1.030 43 H CA 0.153 56.246 56.048 0.074 0.000 1.445 43 H CB 0.346 30.151 29.762 0.071 0.000 1.449 43 H HN 0.553 nan 8.280 nan 0.000 0.581 44 T N 3.005 117.083 114.554 -0.793 0.000 2.896 44 T HA 0.458 4.809 4.350 0.002 0.000 0.297 44 T C -2.943 171.424 174.700 -0.555 0.000 1.108 44 T CA -2.320 59.483 62.100 -0.495 0.000 1.004 44 T CB 1.720 70.508 68.868 -0.132 0.000 1.159 44 T HN 0.363 nan 8.240 nan 0.000 0.499 45 P HA 0.232 nan 4.420 nan 0.000 0.267 45 P C -2.393 174.928 177.300 0.036 0.000 1.200 45 P CA -0.974 62.116 63.100 -0.017 0.000 0.772 45 P CB -0.353 31.373 31.700 0.044 0.000 0.855 46 P HA 0.036 nan 4.420 nan 0.000 0.271 46 P C 0.753 178.172 177.300 0.199 0.000 1.216 46 P CA 0.700 63.886 63.100 0.143 0.000 0.776 46 P CB 0.484 32.250 31.700 0.111 0.000 0.881 47 G N 1.626 110.606 108.800 0.301 0.000 2.232 47 G HA2 -0.206 3.755 3.960 0.002 0.000 0.226 47 G HA3 -0.206 3.755 3.960 0.002 0.000 0.226 47 G C 0.276 175.326 174.900 0.249 0.000 0.996 47 G CA -0.114 45.168 45.100 0.304 0.000 0.626 47 G HN 0.597 nan 8.290 nan 0.000 0.509 48 S N 0.916 116.726 115.700 0.184 0.000 2.549 48 S HA 0.585 5.056 4.470 0.002 0.000 0.283 48 S C -0.177 174.528 174.600 0.174 0.000 1.320 48 S CA 0.620 58.889 58.200 0.116 0.000 1.058 48 S CB 0.418 63.652 63.200 0.057 0.000 0.882 48 S HN 1.168 nan 8.310 nan 0.000 0.498 49 Y N 0.440 120.781 120.300 0.067 0.000 2.644 49 Y HA 0.832 5.383 4.550 0.001 0.000 0.338 49 Y C -1.094 174.869 175.900 0.107 0.000 1.119 49 Y CA -2.133 55.970 58.100 0.004 0.000 1.060 49 Y CB 0.830 39.232 38.460 -0.096 0.000 1.294 49 Y HN 0.543 nan 8.280 nan 0.000 0.472 50 F N -0.037 119.991 119.950 0.131 0.000 2.588 50 F HA 1.009 5.537 4.527 0.001 0.000 0.314 50 F C -0.766 175.209 175.800 0.291 0.000 1.069 50 F CA -1.750 56.304 58.000 0.090 0.000 0.931 50 F CB 1.358 40.524 39.000 0.277 0.000 1.260 50 F HN 0.806 nan 8.300 nan 0.000 0.465 51 A N 1.572 124.648 122.820 0.426 0.000 2.303 51 A HA 0.771 5.092 4.320 0.002 0.000 0.317 51 A C -1.222 176.593 177.584 0.385 0.000 1.149 51 A CA -0.803 51.406 52.037 0.286 0.000 0.822 51 A CB 1.280 20.394 19.000 0.190 0.000 1.131 51 A HN 0.785 nan 8.150 nan 0.000 0.493 52 V N 3.120 123.196 119.914 0.269 0.000 2.407 52 V HA 0.249 4.370 4.120 0.002 0.000 0.291 52 V C -0.929 175.279 176.094 0.189 0.000 1.018 52 V CA -0.752 61.724 62.300 0.293 0.000 0.842 52 V CB 1.594 33.582 31.823 0.275 0.000 0.996 52 V HN 0.901 nan 8.190 nan 0.000 0.426 53 D N 5.028 125.538 120.400 0.184 0.000 2.295 53 D HA 0.316 4.957 4.640 0.002 0.000 0.248 53 D C -0.133 176.273 176.300 0.176 0.000 1.154 53 D CA -0.244 53.844 54.000 0.148 0.000 0.857 53 D CB 1.913 42.787 40.800 0.123 0.000 1.117 53 D HN 0.202 nan 8.370 nan 0.000 0.468 54 I N 3.627 124.295 120.570 0.163 0.000 2.416 54 I HA 0.187 4.358 4.170 0.002 0.000 0.288 54 I C 0.851 177.097 176.117 0.214 0.000 1.051 54 I CA -0.009 61.435 61.300 0.240 0.000 1.375 54 I CB 0.165 38.218 38.000 0.087 0.000 1.407 54 I HN 0.132 nan 8.210 nan 0.000 0.516 55 R N 2.973 123.659 120.500 0.311 0.000 2.855 55 R HA 0.486 4.827 4.340 0.002 0.000 0.266 55 R C 0.485 176.965 176.300 0.300 0.000 1.034 55 R CA -0.308 55.923 56.100 0.218 0.000 0.944 55 R CB 1.365 31.762 30.300 0.162 0.000 1.219 55 R HN 0.774 nan 8.270 nan 0.000 0.474 56 G N 0.646 109.565 108.800 0.198 0.000 2.168 56 G HA2 -0.272 3.689 3.960 0.002 0.000 0.257 56 G HA3 -0.272 3.689 3.960 0.002 0.000 0.257 56 G C 0.778 175.800 174.900 0.203 0.000 0.997 56 G CA 0.726 45.941 45.100 0.193 0.000 0.708 56 G HN 0.459 nan 8.290 nan 0.000 0.520 57 L N -0.478 120.851 121.223 0.175 0.000 2.083 57 L HA 0.057 4.398 4.340 0.002 0.000 0.209 57 L C 1.315 178.274 176.870 0.148 0.000 1.083 57 L CA 1.458 56.360 54.840 0.103 0.000 0.752 57 L CB -0.095 41.961 42.059 -0.006 0.000 0.899 57 L HN 0.306 nan 8.230 nan 0.000 0.433 58 D N 0.002 120.522 120.400 0.201 0.000 2.373 58 D HA 0.185 4.825 4.640 0.002 0.000 0.227 58 D C -0.267 176.070 176.300 0.060 0.000 1.091 58 D CA -0.472 53.614 54.000 0.143 0.000 0.840 58 D CB 1.239 42.088 40.800 0.081 0.000 1.060 58 D HN -0.279 nan 8.370 nan 0.000 0.502 59 V N 6.276 126.196 119.914 0.010 0.000 2.644 59 V HA -0.220 3.900 4.120 0.002 0.000 0.303 59 V C 0.438 176.533 176.094 0.003 0.000 1.058 59 V CA 0.592 62.832 62.300 -0.100 0.000 1.228 59 V CB -1.052 30.657 31.823 -0.189 0.000 0.861 59 V HN 0.698 nan 8.190 nan 0.000 0.484 60 Y N 1.850 122.177 120.300 0.044 0.000 4.538 60 Y HA -0.225 4.326 4.550 0.002 0.000 0.225 60 Y C 0.961 176.863 175.900 0.003 0.000 1.074 60 Y CA 0.681 58.796 58.100 0.025 0.000 1.942 60 Y CB -1.829 36.641 38.460 0.017 0.000 1.618 60 Y HN 0.771 nan 8.280 nan 0.000 0.642 61 Q N -0.042 119.834 119.800 0.128 0.000 2.274 61 Q HA 0.774 5.115 4.340 0.002 0.000 0.260 61 Q C 0.281 176.274 176.000 -0.012 0.000 0.974 61 Q CA 0.079 55.900 55.803 0.030 0.000 0.876 61 Q CB 1.886 30.600 28.738 -0.039 0.000 1.297 61 Q HN 0.248 nan 8.270 nan 0.000 0.446 62 A N 3.625 126.424 122.820 -0.034 0.000 3.056 62 A HA 0.333 4.654 4.320 0.002 0.000 0.274 62 A C 0.089 177.595 177.584 -0.130 0.000 1.661 62 A CA -0.031 51.973 52.037 -0.055 0.000 1.363 62 A CB -0.123 18.858 19.000 -0.032 0.000 1.139 62 A HN 0.440 nan 8.150 nan 0.000 0.598 63 R N -0.018 120.357 120.500 -0.208 0.000 2.836 63 R HA 0.486 4.827 4.340 0.002 0.000 0.269 63 R C -0.842 175.244 176.300 -0.356 0.000 1.010 63 R CA -1.001 54.856 56.100 -0.405 0.000 0.930 63 R CB 0.816 30.684 30.300 -0.719 0.000 1.218 63 R HN 0.469 nan 8.270 nan 0.000 0.473 64 F N 1.247 121.033 119.950 -0.274 0.000 3.004 64 F HA -0.203 4.325 4.527 0.002 0.000 0.264 64 F C 0.429 175.823 175.800 -0.677 0.000 0.979 64 F CA 1.010 58.583 58.000 -0.711 0.000 0.896 64 F CB -1.609 36.858 39.000 -0.888 0.000 0.813 64 F HN 0.559 nan 8.300 nan 0.000 0.804 65 D N -2.004 118.235 120.400 -0.268 0.000 2.593 65 D HA 0.101 4.742 4.640 0.002 0.000 0.241 65 D C 1.015 177.243 176.300 -0.120 0.000 1.257 65 D CA -0.043 53.845 54.000 -0.186 0.000 0.828 65 D CB -0.475 40.218 40.800 -0.179 0.000 1.049 65 D HN 0.430 nan 8.370 nan 0.000 0.490 66 H N 0.116 119.408 119.070 0.369 0.000 2.542 66 H HA 0.266 4.823 4.556 0.002 0.000 0.283 66 H C -0.171 175.313 175.328 0.261 0.000 1.059 66 H CA -0.460 55.759 56.048 0.285 0.000 1.162 66 H CB 0.856 30.773 29.762 0.259 0.000 1.539 66 H HN 0.148 nan 8.280 nan 0.000 0.543 67 L N 1.449 122.914 121.223 0.403 0.000 2.296 67 L HA 0.395 4.736 4.340 0.002 0.000 0.286 67 L C 0.034 176.980 176.870 0.126 0.000 1.023 67 L CA -0.536 54.437 54.840 0.223 0.000 0.812 67 L CB 1.254 43.412 42.059 0.165 0.000 1.223 67 L HN 0.024 nan 8.230 nan 0.000 0.421 68 R N 5.236 125.801 120.500 0.108 0.000 2.621 68 R HA 0.710 5.051 4.340 0.002 0.000 0.292 68 R C -1.822 174.513 176.300 0.059 0.000 0.969 68 R CA -0.718 55.427 56.100 0.076 0.000 0.887 68 R CB 1.286 31.625 30.300 0.064 0.000 1.180 68 R HN 0.762 nan 8.270 nan 0.000 0.450 69 L N 4.402 125.650 121.223 0.040 0.000 2.331 69 L HA 0.521 4.861 4.340 0.002 0.000 0.275 69 L C -0.346 176.502 176.870 -0.038 0.000 1.022 69 L CA -1.268 53.591 54.840 0.032 0.000 0.812 69 L CB 1.817 43.895 42.059 0.032 0.000 1.257 69 L HN 0.514 nan 8.230 nan 0.000 0.435 70 I N 3.958 124.464 120.570 -0.107 0.000 2.330 70 I HA 0.408 4.579 4.170 0.002 0.000 0.289 70 I C -0.040 175.941 176.117 -0.227 0.000 1.001 70 I CA -0.281 60.867 61.300 -0.254 0.000 1.193 70 I CB 1.495 39.144 38.000 -0.586 0.000 1.345 70 I HN 0.425 nan 8.210 nan 0.000 0.461 71 I N 5.154 125.528 120.570 -0.327 0.000 2.389 71 I HA 0.244 4.415 4.170 0.002 0.000 0.288 71 I C 0.508 176.402 176.117 -0.371 0.000 0.999 71 I CA -0.778 60.239 61.300 -0.471 0.000 1.129 71 I CB 1.954 39.422 38.000 -0.886 0.000 1.288 71 I HN 0.566 nan 8.210 nan 0.000 0.444 72 E N 5.501 125.630 120.200 -0.119 0.000 2.351 72 E HA -0.035 4.316 4.350 0.002 0.000 0.266 72 E C 0.805 177.474 176.600 0.115 0.000 1.031 72 E CA 0.090 56.552 56.400 0.103 0.000 0.911 72 E CB 0.981 30.869 29.700 0.312 0.000 0.986 72 E HN 0.590 nan 8.360 nan 0.000 0.446 73 Q N 3.809 123.716 119.800 0.178 0.000 2.119 73 Q HA -0.184 4.157 4.340 0.002 0.000 0.201 73 Q C 1.126 177.299 176.000 0.287 0.000 0.972 73 Q CA 1.437 57.429 55.803 0.314 0.000 0.847 73 Q CB 0.162 29.119 28.738 0.366 0.000 0.903 73 Q HN 0.611 nan 8.270 nan 0.000 0.433 74 N N 0.851 119.689 118.700 0.230 0.000 2.309 74 N HA -0.112 4.629 4.740 0.002 0.000 0.182 74 N C 0.574 176.262 175.510 0.297 0.000 1.018 74 N CA 1.436 54.614 53.050 0.213 0.000 0.876 74 N CB -0.047 38.535 38.487 0.159 0.000 0.972 74 N HN 0.509 nan 8.380 nan 0.000 0.434 75 N N -0.324 118.598 118.700 0.370 0.000 2.143 75 N HA 0.138 4.879 4.740 0.002 0.000 0.222 75 N C 0.251 176.096 175.510 0.558 0.000 1.264 75 N CA -0.121 53.261 53.050 0.553 0.000 0.897 75 N CB -0.094 38.691 38.487 0.498 0.000 1.092 75 N HN -0.018 nan 8.380 nan 0.000 0.516 76 L N -0.712 120.717 121.223 0.343 0.000 4.232 76 L HA -0.280 4.061 4.340 0.002 0.000 0.415 76 L C -0.855 176.045 176.870 0.051 0.000 1.168 76 L CA 0.504 55.426 54.840 0.138 0.000 0.966 76 L CB -1.853 40.202 42.059 -0.006 0.000 2.052 76 L HN 0.214 nan 8.230 nan 0.000 0.887 77 Y N -0.340 119.970 120.300 0.018 0.000 2.346 77 Y HA 0.304 4.855 4.550 0.001 0.000 0.330 77 Y C 0.751 176.518 175.900 -0.222 0.000 1.178 77 Y CA -0.108 57.966 58.100 -0.044 0.000 1.331 77 Y CB 1.088 39.651 38.460 0.170 0.000 1.253 77 Y HN -0.216 nan 8.280 nan 0.000 0.529 78 V N 5.399 125.202 119.914 -0.187 0.000 2.405 78 V HA 0.132 4.253 4.120 0.002 0.000 0.264 78 V C 0.788 176.762 176.094 -0.201 0.000 1.048 78 V CA 0.324 62.547 62.300 -0.129 0.000 0.966 78 V CB 0.361 32.191 31.823 0.011 0.000 1.015 78 V HN 1.027 nan 8.190 nan 0.000 0.477 79 A N 4.175 126.739 122.820 -0.428 0.000 2.119 79 A HA 0.575 4.895 4.320 0.002 0.000 0.216 79 A C 1.146 178.733 177.584 0.004 0.000 1.152 79 A CA 1.019 52.614 52.037 -0.736 0.000 0.708 79 A CB -0.097 18.545 19.000 -0.597 0.000 0.805 79 A HN 1.239 nan 8.150 nan 0.000 0.460 80 G N -1.911 106.966 108.800 0.129 0.000 2.327 80 G HA2 0.457 4.418 3.960 0.002 0.000 0.291 80 G HA3 0.457 4.418 3.960 0.002 0.000 0.291 80 G C -0.992 174.059 174.900 0.252 0.000 1.290 80 G CA -0.314 44.797 45.100 0.017 0.000 0.857 80 G HN 0.926 nan 8.290 nan 0.000 0.520 81 F N -1.312 118.729 119.950 0.150 0.000 2.599 81 F HA 0.869 5.397 4.527 0.002 0.000 0.311 81 F C -0.666 175.282 175.800 0.247 0.000 1.076 81 F CA -1.581 56.490 58.000 0.118 0.000 0.937 81 F CB 1.905 40.910 39.000 0.009 0.000 1.282 81 F HN 0.414 nan 8.300 nan 0.000 0.460 82 V N 2.143 122.221 119.914 0.273 0.000 2.459 82 V HA 0.370 4.491 4.120 0.002 0.000 0.295 82 V C -0.755 175.494 176.094 0.258 0.000 1.029 82 V CA -0.753 61.656 62.300 0.181 0.000 0.874 82 V CB 1.602 33.431 31.823 0.011 0.000 0.985 82 V HN 0.832 nan 8.190 nan 0.000 0.438 83 N N 2.748 121.608 118.700 0.267 0.000 2.462 83 N HA 0.104 4.845 4.740 0.002 0.000 0.242 83 N C 1.115 176.711 175.510 0.144 0.000 1.010 83 N CA 0.223 53.419 53.050 0.243 0.000 0.939 83 N CB 1.837 40.499 38.487 0.292 0.000 1.127 83 N HN 0.840 nan 8.380 nan 0.000 0.509 84 T N 0.583 115.233 114.554 0.161 0.000 3.055 84 T HA 0.053 4.404 4.350 0.002 0.000 0.265 84 T C 1.610 176.334 174.700 0.041 0.000 1.111 84 T CA 0.733 62.904 62.100 0.118 0.000 1.118 84 T CB 0.052 69.029 68.868 0.181 0.000 0.909 84 T HN 0.366 nan 8.240 nan 0.000 0.501 85 A N 2.361 125.147 122.820 -0.056 0.000 1.897 85 A HA 0.043 4.364 4.320 0.002 0.000 0.215 85 A C 2.587 180.120 177.584 -0.085 0.000 1.181 85 A CA 1.730 53.630 52.037 -0.228 0.000 0.620 85 A CB -1.074 17.663 19.000 -0.439 0.000 0.821 85 A HN 0.677 nan 8.150 nan 0.000 0.443 86 T N -4.153 110.388 114.554 -0.023 0.000 3.086 86 T HA 0.135 4.486 4.350 0.002 0.000 0.250 86 T C 0.610 175.303 174.700 -0.011 0.000 1.074 86 T CA 0.536 62.633 62.100 -0.006 0.000 0.988 86 T CB -0.367 68.520 68.868 0.030 0.000 0.988 86 T HN 0.446 nan 8.240 nan 0.000 0.530 87 N N 1.040 119.738 118.700 -0.003 0.000 2.725 87 N HA -0.147 4.594 4.740 0.002 0.000 0.251 87 N C -1.198 174.284 175.510 -0.046 0.000 1.031 87 N CA 1.036 54.078 53.050 -0.014 0.000 0.720 87 N CB -1.666 36.810 38.487 -0.018 0.000 0.930 87 N HN 0.597 nan 8.380 nan 0.000 0.543 88 T N 1.342 115.861 114.554 -0.059 0.000 2.812 88 T HA 0.407 4.757 4.350 0.002 0.000 0.282 88 T C -0.819 173.733 174.700 -0.247 0.000 0.990 88 T CA -0.522 61.449 62.100 -0.215 0.000 0.960 88 T CB 0.892 69.564 68.868 -0.327 0.000 0.948 88 T HN 0.229 nan 8.240 nan 0.000 0.438 89 F N 4.390 124.035 119.950 -0.508 0.000 2.361 89 F HA 0.520 5.048 4.527 0.001 0.000 0.364 89 F C -1.428 173.947 175.800 -0.708 0.000 1.120 89 F CA -2.373 55.336 58.000 -0.484 0.000 1.102 89 F CB 0.065 38.862 39.000 -0.339 0.000 1.183 89 F HN 0.497 nan 8.300 nan 0.000 0.476 90 Y N 6.019 125.982 120.300 -0.561 0.000 2.425 90 Y HA 0.407 4.958 4.550 0.002 0.000 0.347 90 Y C 0.515 175.742 175.900 -1.121 0.000 0.976 90 Y CA -0.230 57.352 58.100 -0.863 0.000 1.190 90 Y CB 0.639 38.407 38.460 -1.153 0.000 1.136 90 Y HN 0.514 nan 8.280 nan 0.000 0.517 91 R N 3.391 123.291 120.500 -0.999 0.000 2.445 91 R HA 0.460 4.801 4.340 0.002 0.000 0.308 91 R C -1.109 174.918 176.300 -0.455 0.000 0.961 91 R CA -0.753 54.771 56.100 -0.960 0.000 0.862 91 R CB 0.721 30.319 30.300 -1.171 0.000 1.144 91 R HN 0.459 nan 8.270 nan 0.000 0.447 92 F N 1.177 121.093 119.950 -0.057 0.000 2.490 92 F HA -0.046 4.482 4.527 0.002 0.000 0.336 92 F C 1.982 177.853 175.800 0.119 0.000 1.178 92 F CA 0.673 58.737 58.000 0.106 0.000 1.301 92 F CB 1.039 40.208 39.000 0.281 0.000 1.175 92 F HN 0.693 nan 8.300 nan 0.000 0.593 93 S N -0.252 115.638 115.700 0.316 0.000 2.419 93 S HA -0.180 4.291 4.470 0.002 0.000 0.233 93 S C 1.006 175.677 174.600 0.118 0.000 1.016 93 S CA 1.179 59.475 58.200 0.159 0.000 0.974 93 S CB -0.566 62.708 63.200 0.123 0.000 0.786 93 S HN 0.715 nan 8.310 nan 0.000 0.492 94 D N -0.284 120.193 120.400 0.130 0.000 2.336 94 D HA 0.097 4.738 4.640 0.002 0.000 0.228 94 D C -0.127 175.953 176.300 -0.366 0.000 1.120 94 D CA -0.256 53.672 54.000 -0.120 0.000 0.839 94 D CB -0.583 40.081 40.800 -0.227 0.000 0.932 94 D HN 0.505 nan 8.370 nan 0.000 0.509 95 F N 0.833 120.871 119.950 0.148 0.000 2.835 95 F HA 0.133 4.660 4.527 0.001 0.000 0.342 95 F C 1.792 177.542 175.800 -0.083 0.000 1.202 95 F CA -0.469 57.549 58.000 0.030 0.000 1.240 95 F CB 0.548 39.567 39.000 0.032 0.000 1.005 95 F HN -0.121 nan 8.300 nan 0.000 0.507 96 T N -3.318 111.310 114.554 0.123 0.000 2.977 96 T HA -0.222 4.129 4.350 0.002 0.000 0.271 96 T C 1.788 176.543 174.700 0.091 0.000 1.105 96 T CA 1.650 63.793 62.100 0.071 0.000 1.116 96 T CB -0.590 68.314 68.868 0.061 0.000 0.878 96 T HN 0.520 nan 8.240 nan 0.000 0.509 97 H N 0.271 119.388 119.070 0.079 0.000 2.547 97 H HA 0.260 4.817 4.556 0.001 0.000 0.266 97 H C 0.288 175.708 175.328 0.152 0.000 0.988 97 H CA -0.433 55.669 56.048 0.090 0.000 1.147 97 H CB -0.315 29.484 29.762 0.062 0.000 1.365 97 H HN 0.327 nan 8.280 nan 0.000 0.589 98 I N 2.504 122.940 120.570 -0.223 0.000 2.307 98 I HA 0.194 4.365 4.170 0.002 0.000 0.289 98 I C -0.111 176.041 176.117 0.058 0.000 1.021 98 I CA -0.284 60.980 61.300 -0.061 0.000 1.224 98 I CB 1.210 39.190 38.000 -0.034 0.000 1.376 98 I HN 0.020 nan 8.210 nan 0.000 0.470 99 S N 5.507 121.254 115.700 0.078 0.000 2.454 99 S HA 0.612 5.083 4.470 0.002 0.000 0.306 99 S C -0.139 174.472 174.600 0.018 0.000 1.100 99 S CA -0.565 57.682 58.200 0.080 0.000 1.087 99 S CB 2.365 65.616 63.200 0.084 0.000 1.019 99 S HN 0.301 nan 8.310 nan 0.000 0.480 100 V N 5.931 125.815 119.914 -0.050 0.000 2.384 100 V HA 0.441 4.562 4.120 0.002 0.000 0.287 100 V C -1.922 174.151 176.094 -0.034 0.000 1.020 100 V CA -1.787 60.398 62.300 -0.193 0.000 0.850 100 V CB 1.423 32.875 31.823 -0.619 0.000 0.987 100 V HN 0.707 nan 8.190 nan 0.000 0.436 101 P HA 0.323 nan 4.420 nan 0.000 0.277 101 P C 0.760 178.061 177.300 0.001 0.000 1.240 101 P CA 0.601 63.715 63.100 0.023 0.000 0.798 101 P CB 1.444 33.169 31.700 0.042 0.000 0.979 102 G N 0.427 109.227 108.800 -0.001 0.000 2.184 102 G HA2 -0.184 3.777 3.960 0.002 0.000 0.264 102 G HA3 -0.184 3.777 3.960 0.002 0.000 0.264 102 G C 0.036 174.926 174.900 -0.017 0.000 0.975 102 G CA 0.298 45.394 45.100 -0.007 0.000 0.642 102 G HN 0.805 nan 8.290 nan 0.000 0.536 103 V N -2.975 116.925 119.914 -0.023 0.000 3.046 103 V HA 0.906 5.027 4.120 0.002 0.000 0.316 103 V C 0.348 176.425 176.094 -0.029 0.000 1.104 103 V CA -0.368 61.914 62.300 -0.030 0.000 1.006 103 V CB 1.785 33.586 31.823 -0.038 0.000 1.058 103 V HN 0.289 nan 8.190 nan 0.000 0.440 104 T N 2.259 116.778 114.554 -0.058 0.000 2.794 104 T HA 0.392 4.743 4.350 0.002 0.000 0.296 104 T C 0.174 174.800 174.700 -0.124 0.000 0.949 104 T CA 0.220 62.269 62.100 -0.085 0.000 1.101 104 T CB 0.518 69.321 68.868 -0.108 0.000 0.905 104 T HN 0.937 nan 8.240 nan 0.000 0.516 105 T N 3.609 118.094 114.554 -0.114 0.000 2.767 105 T HA 0.388 4.739 4.350 0.002 0.000 0.288 105 T C 0.029 174.555 174.700 -0.291 0.000 0.963 105 T CA -0.482 61.500 62.100 -0.197 0.000 1.019 105 T CB 0.772 69.569 68.868 -0.119 0.000 0.923 105 T HN 0.291 nan 8.240 nan 0.000 0.468 106 V N 4.034 123.679 119.914 -0.448 0.000 2.328 106 V HA 0.266 4.387 4.120 0.002 0.000 0.278 106 V C 0.328 176.233 176.094 -0.315 0.000 1.021 106 V CA -0.654 61.446 62.300 -0.335 0.000 0.838 106 V CB 1.369 32.979 31.823 -0.355 0.000 0.999 106 V HN 0.943 nan 8.190 nan 0.000 0.447 107 S N 7.188 122.765 115.700 -0.204 0.000 2.448 107 S HA 0.491 4.962 4.470 0.002 0.000 0.279 107 S C 0.079 174.628 174.600 -0.084 0.000 1.195 107 S CA -0.363 57.736 58.200 -0.168 0.000 1.051 107 S CB 0.380 63.517 63.200 -0.105 0.000 0.948 107 S HN 0.600 nan 8.310 nan 0.000 0.493 108 M N 2.101 121.656 119.600 -0.076 0.000 2.283 108 M HA 0.190 4.671 4.480 0.002 0.000 0.314 108 M C 1.704 178.040 176.300 0.061 0.000 1.153 108 M CA -0.396 54.915 55.300 0.018 0.000 1.084 108 M CB 0.787 33.391 32.600 0.007 0.000 1.468 108 M HN 0.739 nan 8.290 nan 0.000 0.474 109 T N -3.160 111.447 114.554 0.089 0.000 3.067 109 T HA 0.053 4.404 4.350 0.002 0.000 0.257 109 T C 0.710 175.483 174.700 0.121 0.000 1.105 109 T CA 0.240 62.392 62.100 0.087 0.000 1.104 109 T CB -0.346 68.568 68.868 0.076 0.000 0.925 109 T HN 0.637 nan 8.240 nan 0.000 0.498 110 T N 4.234 118.890 114.554 0.171 0.000 2.869 110 T HA 0.336 4.687 4.350 0.002 0.000 0.295 110 T C -0.047 174.853 174.700 0.333 0.000 0.987 110 T CA -0.747 61.490 62.100 0.228 0.000 1.109 110 T CB 0.960 69.992 68.868 0.274 0.000 0.932 110 T HN 0.525 nan 8.240 nan 0.000 0.518 111 D N 0.928 121.455 120.400 0.212 0.000 2.388 111 D HA 0.128 4.769 4.640 0.002 0.000 0.254 111 D C 1.036 177.284 176.300 -0.088 0.000 1.111 111 D CA -0.650 53.447 54.000 0.163 0.000 0.993 111 D CB 1.134 41.974 40.800 0.068 0.000 1.118 111 D HN 0.476 nan 8.370 nan 0.000 0.502 112 S N -0.617 114.917 115.700 -0.277 0.000 2.561 112 S HA -0.042 4.429 4.470 0.002 0.000 0.225 112 S C 1.004 175.384 174.600 -0.367 0.000 0.977 112 S CA -0.067 57.662 58.200 -0.785 0.000 0.926 112 S CB -0.684 62.402 63.200 -0.190 0.000 0.769 112 S HN 0.595 nan 8.310 nan 0.000 0.533 113 S N 0.609 116.222 115.700 -0.144 0.000 2.573 113 S HA 0.209 4.680 4.470 0.002 0.000 0.277 113 S C 0.609 175.183 174.600 -0.043 0.000 1.346 113 S CA -0.498 57.658 58.200 -0.074 0.000 1.034 113 S CB -0.067 63.140 63.200 0.012 0.000 0.879 113 S HN 0.275 nan 8.310 nan 0.000 0.528 114 Y N 1.985 122.291 120.300 0.011 0.000 2.293 114 Y HA -0.023 4.528 4.550 0.002 0.000 0.291 114 Y C 2.944 178.844 175.900 0.001 0.000 1.137 114 Y CA 1.235 59.330 58.100 -0.008 0.000 1.202 114 Y CB -1.500 36.963 38.460 0.005 0.000 0.990 114 Y HN 0.750 nan 8.280 nan 0.000 0.537 115 T N -0.900 113.759 114.554 0.175 0.000 2.684 115 T HA -0.190 4.161 4.350 0.002 0.000 0.267 115 T C 1.976 176.723 174.700 0.078 0.000 1.036 115 T CA 2.153 64.316 62.100 0.105 0.000 1.148 115 T CB -0.558 68.358 68.868 0.080 0.000 0.863 115 T HN 0.341 nan 8.240 nan 0.000 0.436 116 T N 2.307 116.900 114.554 0.066 0.000 2.737 116 T HA 0.067 4.418 4.350 0.002 0.000 0.265 116 T C 2.030 176.766 174.700 0.061 0.000 1.038 116 T CA 0.862 62.995 62.100 0.054 0.000 1.144 116 T CB -0.472 68.421 68.868 0.042 0.000 0.866 116 T HN 0.224 nan 8.240 nan 0.000 0.434 117 L N 0.779 122.041 121.223 0.066 0.000 2.046 117 L HA -0.163 4.178 4.340 0.002 0.000 0.208 117 L C 2.900 179.810 176.870 0.067 0.000 1.077 117 L CA 1.457 56.342 54.840 0.076 0.000 0.747 117 L CB -0.609 41.508 42.059 0.097 0.000 0.896 117 L HN 0.333 nan 8.230 nan 0.000 0.432 118 Q N -0.587 119.256 119.800 0.071 0.000 2.170 118 Q HA -0.231 4.110 4.340 0.002 0.000 0.203 118 Q C 2.284 178.299 176.000 0.025 0.000 0.976 118 Q CA 1.307 57.129 55.803 0.031 0.000 0.858 118 Q CB -0.107 28.641 28.738 0.017 0.000 0.907 118 Q HN 0.398 nan 8.270 nan 0.000 0.433 119 R N 0.301 120.822 120.500 0.036 0.000 2.062 119 R HA -0.115 4.226 4.340 0.002 0.000 0.231 119 R C 2.099 178.417 176.300 0.030 0.000 1.136 119 R CA 1.303 57.421 56.100 0.030 0.000 0.948 119 R CB -0.129 30.192 30.300 0.035 0.000 0.845 119 R HN 0.069 nan 8.270 nan 0.000 0.430 120 V N 1.169 121.107 119.914 0.040 0.000 2.407 120 V HA -0.169 3.952 4.120 0.002 0.000 0.248 120 V C 2.351 178.461 176.094 0.027 0.000 1.055 120 V CA 1.867 64.192 62.300 0.041 0.000 1.049 120 V CB -0.590 31.267 31.823 0.057 0.000 0.662 120 V HN 0.561 nan 8.190 nan 0.000 0.455 121 A N -0.529 122.303 122.820 0.021 0.000 2.167 121 A HA 0.423 4.744 4.320 0.002 0.000 0.214 121 A C 1.669 179.252 177.584 -0.002 0.000 1.151 121 A CA 0.893 52.933 52.037 0.005 0.000 0.735 121 A CB -0.504 18.496 19.000 -0.001 0.000 0.802 121 A HN 1.407 nan 8.150 nan 0.000 0.467 122 A N -2.061 120.761 122.820 0.003 0.000 2.687 122 A HA -0.037 4.284 4.320 0.002 0.000 0.299 122 A C -0.054 177.522 177.584 -0.014 0.000 1.497 122 A CA 1.199 53.234 52.037 -0.003 0.000 0.751 122 A CB -2.166 16.833 19.000 -0.002 0.000 1.048 122 A HN 1.657 nan 8.150 nan 0.000 0.464 123 L N -0.705 120.507 121.223 -0.018 0.000 2.516 123 L HA 0.638 4.979 4.340 0.002 0.000 0.267 123 L C -0.710 176.134 176.870 -0.043 0.000 0.957 123 L CA -0.347 54.473 54.840 -0.033 0.000 0.860 123 L CB 1.636 43.672 42.059 -0.039 0.000 1.265 123 L HN 0.263 nan 8.230 nan 0.000 0.403 124 E N 3.662 123.831 120.200 -0.051 0.000 2.301 124 E HA 0.335 4.685 4.350 0.002 0.000 0.275 124 E C 0.441 176.982 176.600 -0.098 0.000 1.030 124 E CA -0.353 56.007 56.400 -0.067 0.000 0.852 124 E CB 1.599 31.265 29.700 -0.057 0.000 1.060 124 E HN 0.592 nan 8.360 nan 0.000 0.401 125 R N 0.761 121.177 120.500 -0.140 0.000 2.092 125 R HA -0.029 4.311 4.340 0.002 0.000 0.231 125 R C 1.051 177.262 176.300 -0.148 0.000 1.119 125 R CA 0.467 56.459 56.100 -0.179 0.000 0.970 125 R CB -0.023 30.095 30.300 -0.304 0.000 0.864 125 R HN 0.207 nan 8.270 nan 0.000 0.440 126 S N -0.133 115.491 115.700 -0.127 0.000 2.443 126 S HA 0.277 4.748 4.470 0.002 0.000 0.284 126 S C 0.881 175.417 174.600 -0.108 0.000 1.206 126 S CA 0.617 58.749 58.200 -0.112 0.000 1.074 126 S CB 0.529 63.676 63.200 -0.088 0.000 0.963 126 S HN 0.603 nan 8.310 nan 0.000 0.501 127 G N 4.524 113.246 108.800 -0.130 0.000 2.176 127 G HA2 -0.251 3.710 3.960 0.002 0.000 0.232 127 G HA3 -0.251 3.710 3.960 0.002 0.000 0.232 127 G C 0.176 174.996 174.900 -0.133 0.000 0.986 127 G CA 0.131 45.155 45.100 -0.126 0.000 0.643 127 G HN 0.776 nan 8.290 nan 0.000 0.522 128 M N 1.684 121.201 119.600 -0.137 0.000 2.252 128 M HA 0.380 4.861 4.480 0.002 0.000 0.348 128 M C 0.395 176.613 176.300 -0.138 0.000 1.334 128 M CA 0.529 55.759 55.300 -0.118 0.000 1.071 128 M CB 0.284 32.821 32.600 -0.105 0.000 1.763 128 M HN 0.330 nan 8.290 nan 0.000 0.452 129 Q N 5.492 125.237 119.800 -0.092 0.000 2.245 129 Q HA 0.662 5.003 4.340 0.002 0.000 0.256 129 Q C -1.199 174.803 176.000 0.004 0.000 0.942 129 Q CA -0.454 55.310 55.803 -0.066 0.000 0.896 129 Q CB 2.051 30.761 28.738 -0.048 0.000 1.272 129 Q HN 0.714 nan 8.270 nan 0.000 0.442 130 I N 1.300 121.941 120.570 0.119 0.000 2.569 130 I HA 0.378 4.549 4.170 0.002 0.000 0.290 130 I C -0.475 175.779 176.117 0.228 0.000 1.088 130 I CA -0.558 60.833 61.300 0.152 0.000 1.047 130 I CB 2.117 40.253 38.000 0.226 0.000 1.237 130 I HN 0.669 nan 8.210 nan 0.000 0.421 131 S N 4.728 120.498 115.700 0.117 0.000 2.697 131 S HA 0.514 4.985 4.470 0.002 0.000 0.289 131 S C 0.557 175.186 174.600 0.049 0.000 1.149 131 S CA -0.908 57.352 58.200 0.099 0.000 0.850 131 S CB 2.467 65.711 63.200 0.073 0.000 1.151 131 S HN 0.755 nan 8.310 nan 0.000 0.491 132 R N 0.007 120.524 120.500 0.028 0.000 2.091 132 R HA -0.196 4.145 4.340 0.002 0.000 0.238 132 R C 2.169 178.451 176.300 -0.031 0.000 1.136 132 R CA 2.255 58.350 56.100 -0.009 0.000 0.959 132 R CB -0.933 29.369 30.300 0.003 0.000 0.856 132 R HN 0.916 nan 8.270 nan 0.000 0.437 133 H N 0.182 119.217 119.070 -0.059 0.000 2.352 133 H HA -0.081 4.476 4.556 0.001 0.000 0.299 133 H C 2.014 177.283 175.328 -0.098 0.000 1.097 133 H CA 2.447 58.456 56.048 -0.065 0.000 1.311 133 H CB -0.163 29.573 29.762 -0.042 0.000 1.377 133 H HN 0.346 nan 8.280 nan 0.000 0.504 134 S N -0.372 115.208 115.700 -0.199 0.000 2.453 134 S HA -0.047 4.424 4.470 0.002 0.000 0.231 134 S C 2.152 176.550 174.600 -0.337 0.000 1.005 134 S CA 0.863 58.896 58.200 -0.278 0.000 0.949 134 S CB -0.350 62.768 63.200 -0.137 0.000 0.774 134 S HN 0.441 nan 8.310 nan 0.000 0.510 135 L N 0.830 121.839 121.223 -0.355 0.000 2.179 135 L HA 0.044 4.385 4.340 0.002 0.000 0.208 135 L C 2.507 179.183 176.870 -0.323 0.000 1.096 135 L CA 0.529 55.055 54.840 -0.524 0.000 0.779 135 L CB -0.458 41.227 42.059 -0.623 0.000 0.922 135 L HN 0.247 nan 8.230 nan 0.000 0.443 136 V N -1.010 118.709 119.914 -0.325 0.000 2.358 136 V HA -0.231 3.890 4.120 0.002 0.000 0.246 136 V C 2.538 178.438 176.094 -0.324 0.000 1.047 136 V CA 1.847 63.912 62.300 -0.391 0.000 1.035 136 V CB -0.131 31.430 31.823 -0.437 0.000 0.658 136 V HN 0.361 nan 8.190 nan 0.000 0.452 137 S N 0.005 115.486 115.700 -0.364 0.000 2.382 137 S HA -0.183 4.288 4.470 0.002 0.000 0.228 137 S C 2.236 176.732 174.600 -0.172 0.000 1.027 137 S CA 1.697 59.730 58.200 -0.278 0.000 0.991 137 S CB -0.256 62.750 63.200 -0.323 0.000 0.823 137 S HN 0.608 nan 8.310 nan 0.000 0.469 138 S N 0.404 116.004 115.700 -0.166 0.000 2.368 138 S HA -0.102 4.369 4.470 0.002 0.000 0.225 138 S C 1.623 176.267 174.600 0.074 0.000 1.030 138 S CA 1.201 59.356 58.200 -0.076 0.000 0.999 138 S CB -0.471 62.605 63.200 -0.207 0.000 0.844 138 S HN 0.667 nan 8.310 nan 0.000 0.459 139 Y N 2.469 122.798 120.300 0.048 0.000 2.128 139 Y HA -0.127 4.424 4.550 0.001 0.000 0.284 139 Y C 1.871 177.719 175.900 -0.087 0.000 1.154 139 Y CA 1.382 59.481 58.100 -0.002 0.000 1.149 139 Y CB -0.520 37.885 38.460 -0.091 0.000 0.976 139 Y HN 0.131 nan 8.280 nan 0.000 0.505 140 L N -0.117 121.018 121.223 -0.146 0.000 2.046 140 L HA -0.232 4.109 4.340 0.002 0.000 0.208 140 L C 2.830 179.597 176.870 -0.172 0.000 1.077 140 L CA 1.185 55.921 54.840 -0.174 0.000 0.747 140 L CB -1.117 40.900 42.059 -0.071 0.000 0.896 140 L HN 0.372 nan 8.230 nan 0.000 0.432 141 A N 0.248 122.983 122.820 -0.141 0.000 1.902 141 A HA -0.165 4.155 4.320 0.002 0.000 0.217 141 A C 2.238 179.737 177.584 -0.143 0.000 1.181 141 A CA 1.509 53.479 52.037 -0.111 0.000 0.623 141 A CB -0.686 18.250 19.000 -0.108 0.000 0.818 141 A HN 0.382 nan 8.150 nan 0.000 0.443 142 L N -1.120 119.945 121.223 -0.264 0.000 2.217 142 L HA -0.122 4.219 4.340 0.002 0.000 0.211 142 L C 2.556 179.333 176.870 -0.156 0.000 1.107 142 L CA 0.599 55.225 54.840 -0.358 0.000 0.783 142 L CB -0.394 41.271 42.059 -0.656 0.000 0.919 142 L HN 0.314 nan 8.230 nan 0.000 0.442 143 M N -0.712 118.730 119.600 -0.264 0.000 2.319 143 M HA -0.117 4.364 4.480 0.002 0.000 0.265 143 M C 1.827 178.102 176.300 -0.042 0.000 1.068 143 M CA 1.418 56.619 55.300 -0.165 0.000 1.118 143 M CB -0.765 31.650 32.600 -0.309 0.000 1.395 143 M HN 0.135 nan 8.290 nan 0.000 0.435 144 E N -0.601 119.572 120.200 -0.046 0.000 2.371 144 E HA 0.027 4.378 4.350 0.002 0.000 0.194 144 E C 0.163 176.759 176.600 -0.007 0.000 1.012 144 E CA -0.153 56.238 56.400 -0.016 0.000 0.860 144 E CB 0.001 29.691 29.700 -0.017 0.000 0.811 144 E HN 0.215 nan 8.360 nan 0.000 0.502 145 F N 1.549 121.416 119.950 -0.138 0.000 2.602 145 F HA 0.084 4.612 4.527 0.002 0.000 0.367 145 F C 0.289 175.941 175.800 -0.246 0.000 1.126 145 F CA -0.057 57.829 58.000 -0.190 0.000 1.321 145 F CB 0.456 39.320 39.000 -0.227 0.000 1.094 145 F HN -0.137 nan 8.300 nan 0.000 0.594 146 S N 3.562 118.469 115.700 -1.323 0.000 2.570 146 S HA 0.879 5.350 4.470 0.002 0.000 0.270 146 S C -0.502 173.402 174.600 -1.159 0.000 1.149 146 S CA -0.320 57.333 58.200 -0.911 0.000 0.837 146 S CB 1.240 64.227 63.200 -0.355 0.000 1.124 146 S HN 1.988 nan 8.310 nan 0.000 0.465 147 G N 1.460 109.940 108.800 -0.534 0.000 2.541 147 G HA2 -0.032 3.929 3.960 0.002 0.000 0.686 147 G HA3 -0.032 3.929 3.960 0.002 0.000 0.686 147 G C -0.562 174.294 174.900 -0.073 0.000 1.286 147 G CA -0.305 44.607 45.100 -0.312 0.000 0.894 147 G HN 0.804 nan 8.290 nan 0.000 0.575 148 N N -0.618 118.108 118.700 0.044 0.000 2.236 148 N HA 0.311 5.052 4.740 0.002 0.000 0.196 148 N C 0.101 175.717 175.510 0.177 0.000 1.114 148 N CA 0.902 54.023 53.050 0.119 0.000 0.859 148 N CB 0.902 39.418 38.487 0.049 0.000 0.982 148 N HN 0.593 nan 8.380 nan 0.000 0.493 149 T N 1.084 115.780 114.554 0.237 0.000 2.840 149 T HA 0.299 4.650 4.350 0.002 0.000 0.287 149 T C -0.119 174.807 174.700 0.377 0.000 0.991 149 T CA -0.711 61.533 62.100 0.240 0.000 0.964 149 T CB 1.317 70.270 68.868 0.143 0.000 0.954 149 T HN -0.100 nan 8.240 nan 0.000 0.438 150 M N 3.622 123.362 119.600 0.233 0.000 2.250 150 M HA 0.153 4.634 4.480 0.002 0.000 0.337 150 M C 1.178 177.566 176.300 0.147 0.000 1.161 150 M CA 0.211 55.549 55.300 0.064 0.000 1.088 150 M CB -0.127 32.482 32.600 0.016 0.000 1.639 150 M HN 0.809 nan 8.290 nan 0.000 0.447 151 T N -0.230 114.414 114.554 0.150 0.000 2.897 151 T HA 0.409 4.759 4.350 0.002 0.000 0.278 151 T C 1.161 175.889 174.700 0.046 0.000 0.981 151 T CA -0.871 61.310 62.100 0.134 0.000 0.973 151 T CB 1.802 70.783 68.868 0.189 0.000 1.092 151 T HN 0.741 nan 8.240 nan 0.000 0.543 152 R N 0.118 120.641 120.500 0.039 0.000 2.083 152 R HA -0.142 4.199 4.340 0.002 0.000 0.237 152 R C 1.373 177.666 176.300 -0.010 0.000 1.137 152 R CA 2.065 58.173 56.100 0.014 0.000 0.951 152 R CB -0.583 29.724 30.300 0.013 0.000 0.851 152 R HN 0.691 nan 8.270 nan 0.000 0.434 153 D N 0.073 120.467 120.400 -0.010 0.000 2.178 153 D HA -0.090 4.551 4.640 0.002 0.000 0.202 153 D C 1.654 177.904 176.300 -0.082 0.000 0.974 153 D CA 1.343 55.321 54.000 -0.037 0.000 0.841 153 D CB -0.156 40.630 40.800 -0.023 0.000 0.953 153 D HN 0.394 nan 8.370 nan 0.000 0.478 154 A N 0.375 123.129 122.820 -0.110 0.000 1.930 154 A HA -0.099 4.222 4.320 0.002 0.000 0.217 154 A C 2.404 179.863 177.584 -0.208 0.000 1.175 154 A CA 1.423 53.298 52.037 -0.271 0.000 0.627 154 A CB -0.370 18.284 19.000 -0.577 0.000 0.815 154 A HN 0.130 nan 8.150 nan 0.000 0.443 155 S N -0.375 115.261 115.700 -0.106 0.000 2.383 155 S HA -0.128 4.343 4.470 0.002 0.000 0.227 155 S C 2.055 176.642 174.600 -0.022 0.000 1.026 155 S CA 1.284 59.471 58.200 -0.021 0.000 0.981 155 S CB -0.277 62.933 63.200 0.017 0.000 0.818 155 S HN 0.603 nan 8.310 nan 0.000 0.472 156 R N 1.204 121.676 120.500 -0.046 0.000 2.081 156 R HA -0.005 4.336 4.340 0.002 0.000 0.235 156 R C 2.587 178.840 176.300 -0.078 0.000 1.131 156 R CA 1.252 57.319 56.100 -0.056 0.000 0.960 156 R CB -0.489 29.773 30.300 -0.063 0.000 0.856 156 R HN 0.403 nan 8.270 nan 0.000 0.436 157 A N 0.603 123.366 122.820 -0.095 0.000 1.902 157 A HA -0.115 4.206 4.320 0.002 0.000 0.217 157 A C 2.338 179.924 177.584 0.004 0.000 1.181 157 A CA 1.386 53.374 52.037 -0.081 0.000 0.623 157 A CB -0.529 18.406 19.000 -0.108 0.000 0.818 157 A HN 0.120 nan 8.150 nan 0.000 0.443 158 V N 0.085 119.989 119.914 -0.016 0.000 2.343 158 V HA -0.243 3.878 4.120 0.002 0.000 0.247 158 V C 2.557 178.711 176.094 0.100 0.000 1.051 158 V CA 1.839 64.190 62.300 0.084 0.000 1.036 158 V CB -0.746 31.184 31.823 0.177 0.000 0.654 158 V HN 0.562 nan 8.190 nan 0.000 0.451 159 L N -0.614 120.643 121.223 0.056 0.000 2.042 159 L HA -0.208 4.133 4.340 0.002 0.000 0.210 159 L C 2.823 179.684 176.870 -0.015 0.000 1.076 159 L CA 1.772 56.643 54.840 0.053 0.000 0.749 159 L CB -0.535 41.525 42.059 0.003 0.000 0.893 159 L HN 0.258 nan 8.230 nan 0.000 0.432 160 R N -1.136 119.305 120.500 -0.099 0.000 2.062 160 R HA -0.113 4.228 4.340 0.002 0.000 0.229 160 R C 2.293 178.416 176.300 -0.294 0.000 1.128 160 R CA 1.279 57.237 56.100 -0.237 0.000 0.960 160 R CB -0.365 29.712 30.300 -0.371 0.000 0.855 160 R HN 0.176 nan 8.270 nan 0.000 0.432 161 F N 0.398 120.272 119.950 -0.126 0.000 2.186 161 F HA -0.130 4.398 4.527 0.002 0.000 0.299 161 F C 2.343 178.115 175.800 -0.046 0.000 1.090 161 F CA 0.798 58.734 58.000 -0.107 0.000 1.307 161 F CB -0.421 38.524 39.000 -0.091 0.000 1.019 161 F HN -0.236 nan 8.300 nan 0.000 0.489 162 V N -0.632 119.373 119.914 0.151 0.000 2.343 162 V HA -0.297 3.824 4.120 0.002 0.000 0.247 162 V C 2.237 178.362 176.094 0.051 0.000 1.051 162 V CA 2.371 64.726 62.300 0.090 0.000 1.036 162 V CB -0.983 30.890 31.823 0.083 0.000 0.654 162 V HN 0.358 nan 8.190 nan 0.000 0.451 163 T N 0.723 115.285 114.554 0.015 0.000 2.708 163 T HA -0.160 4.191 4.350 0.002 0.000 0.266 163 T C 1.774 176.414 174.700 -0.100 0.000 1.037 163 T CA 1.910 63.990 62.100 -0.032 0.000 1.146 163 T CB -0.322 68.508 68.868 -0.064 0.000 0.865 163 T HN 0.539 nan 8.240 nan 0.000 0.435 164 V N 0.799 120.593 119.914 -0.201 0.000 3.573 164 V HA 0.129 4.250 4.120 0.002 0.000 0.270 164 V C 1.821 178.017 176.094 0.170 0.000 1.221 164 V CA 1.199 63.360 62.300 -0.231 0.000 1.163 164 V CB -1.238 30.148 31.823 -0.728 0.000 0.847 164 V HN 0.653 nan 8.190 nan 0.000 0.468 165 T N -2.380 112.267 114.554 0.156 0.000 3.518 165 T HA 0.439 4.790 4.350 0.002 0.000 0.211 165 T C 1.992 176.721 174.700 0.049 0.000 0.940 165 T CA 0.908 63.112 62.100 0.173 0.000 1.307 165 T CB -0.311 68.698 68.868 0.235 0.000 1.392 165 T HN 0.538 nan 8.240 nan 0.000 0.382 166 A N 1.935 124.761 122.820 0.010 0.000 1.883 166 A HA -0.101 4.220 4.320 0.002 0.000 0.217 166 A C 2.369 179.873 177.584 -0.133 0.000 1.186 166 A CA 1.761 53.745 52.037 -0.088 0.000 0.624 166 A CB -0.837 18.066 19.000 -0.163 0.000 0.822 166 A HN 0.602 nan 8.150 nan 0.000 0.444 167 E N -0.184 119.984 120.200 -0.053 0.000 2.106 167 E HA -0.069 4.282 4.350 0.002 0.000 0.192 167 E C 2.291 178.936 176.600 0.075 0.000 0.984 167 E CA 1.135 57.550 56.400 0.025 0.000 0.806 167 E CB -0.561 29.203 29.700 0.106 0.000 0.750 167 E HN 0.589 nan 8.360 nan 0.000 0.458 168 A N 1.147 123.992 122.820 0.041 0.000 1.969 168 A HA -0.083 4.238 4.320 0.002 0.000 0.218 168 A C 2.350 179.908 177.584 -0.045 0.000 1.169 168 A CA 0.746 52.815 52.037 0.053 0.000 0.635 168 A CB -0.586 18.481 19.000 0.113 0.000 0.810 168 A HN 0.150 nan 8.150 nan 0.000 0.445 169 L N -1.016 120.146 121.223 -0.101 0.000 2.046 169 L HA -0.197 4.144 4.340 0.002 0.000 0.208 169 L C 2.894 179.637 176.870 -0.212 0.000 1.077 169 L CA 1.500 56.247 54.840 -0.155 0.000 0.747 169 L CB -0.383 41.599 42.059 -0.128 0.000 0.896 169 L HN 0.358 nan 8.230 nan 0.000 0.432 170 R N -0.914 119.377 120.500 -0.348 0.000 2.075 170 R HA -0.041 4.300 4.340 0.002 0.000 0.232 170 R C -0.174 175.672 176.300 -0.756 0.000 1.126 170 R CA 0.878 56.576 56.100 -0.670 0.000 0.963 170 R CB -0.045 29.469 30.300 -1.310 0.000 0.858 170 R HN 0.083 nan 8.270 nan 0.000 0.435 171 F N -0.131 119.782 119.950 -0.061 0.000 2.403 171 F HA 0.361 4.889 4.527 0.001 0.000 0.355 171 F C 1.152 176.949 175.800 -0.005 0.000 1.119 171 F CA -0.988 57.013 58.000 0.001 0.000 1.007 171 F CB 1.400 40.417 39.000 0.029 0.000 1.194 171 F HN -0.256 nan 8.300 nan 0.000 0.443 172 R N 1.581 122.160 120.500 0.132 0.000 2.152 172 R HA -0.191 4.150 4.340 0.002 0.000 0.232 172 R C 2.051 178.421 176.300 0.116 0.000 1.117 172 R CA 1.701 57.844 56.100 0.073 0.000 0.981 172 R CB -0.006 30.306 30.300 0.021 0.000 0.870 172 R HN 0.852 nan 8.270 nan 0.000 0.451 173 Q N 0.392 120.297 119.800 0.175 0.000 2.084 173 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 173 Q C 1.869 177.956 176.000 0.144 0.000 0.978 173 Q CA 1.806 57.695 55.803 0.144 0.000 0.844 173 Q CB -0.042 28.781 28.738 0.142 0.000 0.898 173 Q HN 0.471 nan 8.270 nan 0.000 0.426 174 I N 0.507 121.178 120.570 0.170 0.000 2.353 174 I HA -0.254 3.917 4.170 0.002 0.000 0.248 174 I C 2.698 178.887 176.117 0.120 0.000 1.119 174 I CA 1.127 62.504 61.300 0.129 0.000 1.417 174 I CB -0.383 37.697 38.000 0.134 0.000 1.078 174 I HN 0.420 nan 8.210 nan 0.000 0.421 175 Q N 1.644 121.534 119.800 0.151 0.000 2.061 175 Q HA -0.291 4.050 4.340 0.002 0.000 0.204 175 Q C 2.399 178.515 176.000 0.193 0.000 0.984 175 Q CA 1.906 57.834 55.803 0.208 0.000 0.846 175 Q CB -0.142 28.636 28.738 0.067 0.000 0.902 175 Q HN 0.376 nan 8.270 nan 0.000 0.421 176 R N 0.005 120.573 120.500 0.114 0.000 2.073 176 R HA -0.159 4.182 4.340 0.002 0.000 0.234 176 R C 1.950 178.290 176.300 0.066 0.000 1.134 176 R CA 1.887 58.035 56.100 0.080 0.000 0.952 176 R CB -0.038 30.301 30.300 0.065 0.000 0.850 176 R HN 0.392 nan 8.270 nan 0.000 0.433 177 E N -0.457 119.800 120.200 0.094 0.000 2.072 177 E HA -0.187 4.163 4.350 0.002 0.000 0.190 177 E C 1.701 178.329 176.600 0.047 0.000 0.982 177 E CA 1.251 57.735 56.400 0.139 0.000 0.803 177 E CB -0.211 29.672 29.700 0.306 0.000 0.755 177 E HN 0.301 nan 8.360 nan 0.000 0.453 178 F N 2.672 122.432 119.950 -0.316 0.000 2.186 178 F HA -0.102 4.426 4.527 0.001 0.000 0.299 178 F C 2.221 177.883 175.800 -0.230 0.000 1.090 178 F CA 1.393 59.061 58.000 -0.553 0.000 1.307 178 F CB -0.056 38.492 39.000 -0.754 0.000 1.019 178 F HN -0.171 nan 8.300 nan 0.000 0.489 179 R N -0.020 120.229 120.500 -0.419 0.000 2.200 179 R HA -0.171 4.170 4.340 0.002 0.000 0.234 179 R C 1.668 177.708 176.300 -0.434 0.000 1.127 179 R CA 1.289 57.110 56.100 -0.466 0.000 0.989 179 R CB -0.970 29.330 30.300 -0.001 0.000 0.869 179 R HN 0.297 nan 8.270 nan 0.000 0.459 180 Q N 1.105 120.722 119.800 -0.304 0.000 2.170 180 Q HA -0.041 4.300 4.340 0.002 0.000 0.203 180 Q C 2.186 178.029 176.000 -0.261 0.000 0.976 180 Q CA 1.800 57.483 55.803 -0.200 0.000 0.858 180 Q CB -0.293 28.388 28.738 -0.094 0.000 0.907 180 Q HN 0.575 nan 8.270 nan 0.000 0.433 181 A N 0.325 122.888 122.820 -0.429 0.000 2.125 181 A HA -0.079 4.242 4.320 0.002 0.000 0.219 181 A C 1.950 179.341 177.584 -0.322 0.000 1.156 181 A CA 0.706 52.532 52.037 -0.352 0.000 0.671 181 A CB -0.432 18.325 19.000 -0.405 0.000 0.794 181 A HN 0.326 nan 8.150 nan 0.000 0.459 182 L N 0.415 121.397 121.223 -0.401 0.000 2.558 182 L HA 0.037 4.378 4.340 0.002 0.000 0.225 182 L C 1.426 178.203 176.870 -0.155 0.000 1.128 182 L CA 0.275 54.968 54.840 -0.246 0.000 0.868 182 L CB -0.358 41.546 42.059 -0.258 0.000 1.006 182 L HN 0.496 nan 8.230 nan 0.000 0.454 183 S N -0.948 114.663 115.700 -0.147 0.000 2.624 183 S HA 0.068 4.539 4.470 0.002 0.000 0.263 183 S C 1.115 175.671 174.600 -0.074 0.000 1.287 183 S CA -0.682 57.461 58.200 -0.096 0.000 0.990 183 S CB 0.959 64.111 63.200 -0.080 0.000 0.950 183 S HN 0.125 nan 8.310 nan 0.000 0.561 184 E N 0.732 120.899 120.200 -0.055 0.000 2.265 184 E HA -0.123 4.228 4.350 0.002 0.000 0.196 184 E C 1.998 178.577 176.600 -0.035 0.000 0.996 184 E CA 1.583 57.959 56.400 -0.041 0.000 0.832 184 E CB -0.798 28.885 29.700 -0.029 0.000 0.756 184 E HN 0.937 nan 8.360 nan 0.000 0.491 185 T N -1.217 113.314 114.554 -0.039 0.000 3.085 185 T HA 0.204 4.555 4.350 0.002 0.000 0.263 185 T C 1.109 175.787 174.700 -0.037 0.000 1.127 185 T CA 0.738 62.818 62.100 -0.033 0.000 1.103 185 T CB -0.256 68.593 68.868 -0.032 0.000 0.921 185 T HN 0.186 nan 8.240 nan 0.000 0.510 186 A N 2.215 125.007 122.820 -0.046 0.000 2.560 186 A HA -0.075 4.246 4.320 0.002 0.000 0.299 186 A C -1.212 176.348 177.584 -0.039 0.000 1.484 186 A CA 0.486 52.496 52.037 -0.045 0.000 0.749 186 A CB -2.111 16.872 19.000 -0.028 0.000 1.072 186 A HN 0.684 nan 8.150 nan 0.000 0.426 187 P HA 0.492 nan 4.420 nan 0.000 0.277 187 P C -0.061 177.228 177.300 -0.019 0.000 1.276 187 P CA -0.357 62.724 63.100 -0.032 0.000 0.788 187 P CB 0.830 32.509 31.700 -0.034 0.000 1.114 188 V N 0.432 120.345 119.914 -0.002 0.000 2.472 188 V HA 0.171 4.292 4.120 0.002 0.000 0.290 188 V C -0.154 175.977 176.094 0.062 0.000 1.037 188 V CA -0.547 61.770 62.300 0.028 0.000 0.908 188 V CB 0.744 32.569 31.823 0.003 0.000 0.985 188 V HN 0.482 nan 8.190 nan 0.000 0.454 189 Y N 3.399 123.705 120.300 0.009 0.000 2.313 189 Y HA 0.559 5.110 4.550 0.001 0.000 0.332 189 Y C 0.190 176.114 175.900 0.040 0.000 1.071 189 Y CA -0.246 57.880 58.100 0.043 0.000 1.169 189 Y CB 1.319 39.891 38.460 0.187 0.000 1.192 189 Y HN 0.631 nan 8.280 nan 0.000 0.487 190 T N 8.659 122.824 114.554 -0.648 0.000 2.791 190 T HA 0.268 4.619 4.350 0.002 0.000 0.288 190 T C -0.302 173.845 174.700 -0.921 0.000 0.999 190 T CA -0.647 61.089 62.100 -0.607 0.000 0.952 190 T CB 0.595 69.288 68.868 -0.292 0.000 0.938 190 T HN 0.835 nan 8.240 nan 0.000 0.444 191 M N 4.496 123.582 119.600 -0.856 0.000 2.269 191 M HA 0.156 4.637 4.480 0.002 0.000 0.350 191 M C 0.745 176.883 176.300 -0.271 0.000 1.429 191 M CA 0.038 55.026 55.300 -0.520 0.000 1.063 191 M CB 0.233 32.719 32.600 -0.190 0.000 1.841 191 M HN 0.763 nan 8.290 nan 0.000 0.455 192 T N 2.602 117.052 114.554 -0.174 0.000 2.881 192 T HA 0.454 4.805 4.350 0.002 0.000 0.278 192 T C -2.235 172.413 174.700 -0.087 0.000 0.982 192 T CA -1.664 60.368 62.100 -0.113 0.000 0.989 192 T CB 0.876 69.701 68.868 -0.071 0.000 1.058 192 T HN 0.454 nan 8.240 nan 0.000 0.529 193 P HA 0.044 nan 4.420 nan 0.000 0.217 193 P C 1.784 179.045 177.300 -0.065 0.000 1.150 193 P CA 1.150 64.210 63.100 -0.067 0.000 0.832 193 P CB -0.383 31.284 31.700 -0.055 0.000 0.787 194 G N -0.249 108.517 108.800 -0.057 0.000 2.402 194 G HA2 -0.231 3.730 3.960 0.002 0.000 0.216 194 G HA3 -0.231 3.730 3.960 0.002 0.000 0.216 194 G C 1.247 176.099 174.900 -0.081 0.000 1.162 194 G CA 0.809 45.874 45.100 -0.058 0.000 0.777 194 G HN 0.166 nan 8.290 nan 0.000 0.539 195 D N 0.322 120.683 120.400 -0.064 0.000 2.097 195 D HA -0.098 4.543 4.640 0.002 0.000 0.195 195 D C 2.801 179.022 176.300 -0.133 0.000 0.989 195 D CA 0.828 54.781 54.000 -0.078 0.000 0.827 195 D CB -0.538 40.275 40.800 0.022 0.000 0.966 195 D HN 0.182 nan 8.370 nan 0.000 0.456 196 V N 1.422 121.273 119.914 -0.105 0.000 2.287 196 V HA -0.224 3.897 4.120 0.002 0.000 0.248 196 V C 2.032 178.069 176.094 -0.096 0.000 1.053 196 V CA 1.727 63.958 62.300 -0.115 0.000 1.027 196 V CB -0.404 31.352 31.823 -0.112 0.000 0.646 196 V HN 0.074 nan 8.190 nan 0.000 0.447 197 D N -0.114 120.234 120.400 -0.087 0.000 2.123 197 D HA -0.141 4.500 4.640 0.002 0.000 0.196 197 D C 2.155 178.400 176.300 -0.092 0.000 0.992 197 D CA 1.194 55.156 54.000 -0.064 0.000 0.833 197 D CB -0.221 40.542 40.800 -0.061 0.000 0.954 197 D HN 0.333 nan 8.370 nan 0.000 0.455 198 L N 0.569 121.666 121.223 -0.209 0.000 2.012 198 L HA -0.214 4.127 4.340 0.002 0.000 0.210 198 L C 2.694 179.332 176.870 -0.385 0.000 1.073 198 L CA 1.821 56.418 54.840 -0.404 0.000 0.748 198 L CB -0.824 40.718 42.059 -0.861 0.000 0.891 198 L HN 0.191 nan 8.230 nan 0.000 0.431 199 T N -2.236 112.127 114.554 -0.318 0.000 2.833 199 T HA -0.170 4.181 4.350 0.002 0.000 0.269 199 T C 1.687 176.543 174.700 0.260 0.000 1.054 199 T CA 0.996 63.136 62.100 0.066 0.000 1.135 199 T CB -0.478 68.454 68.868 0.106 0.000 0.869 199 T HN 0.276 nan 8.240 nan 0.000 0.466 200 L N 0.672 121.991 121.223 0.160 0.000 2.552 200 L HA 0.224 4.565 4.340 0.002 0.000 0.227 200 L C 1.875 178.878 176.870 0.223 0.000 1.146 200 L CA 0.565 55.524 54.840 0.199 0.000 0.858 200 L CB -0.317 41.813 42.059 0.119 0.000 0.969 200 L HN 0.329 nan 8.230 nan 0.000 0.451 201 N N -1.463 117.385 118.700 0.247 0.000 2.282 201 N HA -0.035 4.706 4.740 0.002 0.000 0.240 201 N C 1.008 176.751 175.510 0.389 0.000 1.182 201 N CA -0.103 53.096 53.050 0.248 0.000 0.874 201 N CB 0.447 39.029 38.487 0.158 0.000 1.126 201 N HN 0.330 nan 8.380 nan 0.000 0.516 202 W N 2.071 123.561 121.300 0.316 0.000 2.355 202 W HA -0.021 4.639 4.660 0.001 0.000 0.309 202 W C 2.097 178.739 176.519 0.205 0.000 1.206 202 W CA 1.882 59.443 57.345 0.360 0.000 1.284 202 W CB -0.614 29.069 29.460 0.372 0.000 1.145 202 W HN 0.038 nan 8.180 nan 0.000 0.502 203 G N 0.096 108.958 108.800 0.104 0.000 2.418 203 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 203 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 203 G C 1.619 176.475 174.900 -0.072 0.000 1.158 203 G CA 1.021 46.047 45.100 -0.122 0.000 0.771 203 G HN 0.285 nan 8.290 nan 0.000 0.545 204 R N -0.185 120.340 120.500 0.041 0.000 2.075 204 R HA 0.110 4.450 4.340 0.002 0.000 0.232 204 R C 2.557 178.884 176.300 0.045 0.000 1.126 204 R CA 0.964 57.092 56.100 0.047 0.000 0.963 204 R CB -0.376 29.973 30.300 0.081 0.000 0.858 204 R HN 0.357 nan 8.270 nan 0.000 0.435 205 I N 0.506 121.131 120.570 0.091 0.000 2.226 205 I HA -0.273 3.898 4.170 0.002 0.000 0.245 205 I C 2.043 178.173 176.117 0.021 0.000 1.100 205 I CA 1.221 62.600 61.300 0.132 0.000 1.374 205 I CB -0.176 38.003 38.000 0.298 0.000 1.057 205 I HN 0.098 nan 8.210 nan 0.000 0.413 206 S N 0.584 116.205 115.700 -0.130 0.000 2.400 206 S HA -0.212 4.259 4.470 0.002 0.000 0.232 206 S C 1.748 176.267 174.600 -0.135 0.000 1.025 206 S CA 1.622 59.684 58.200 -0.231 0.000 0.993 206 S CB -0.430 62.475 63.200 -0.492 0.000 0.808 206 S HN 0.442 nan 8.310 nan 0.000 0.478 207 N N 0.547 119.195 118.700 -0.086 0.000 2.409 207 N HA 0.027 4.768 4.740 0.002 0.000 0.179 207 N C 1.265 176.775 175.510 0.001 0.000 1.032 207 N CA 0.518 53.542 53.050 -0.045 0.000 0.898 207 N CB 0.088 38.563 38.487 -0.021 0.000 0.971 207 N HN 0.181 nan 8.380 nan 0.000 0.441 208 V N 0.042 119.971 119.914 0.026 0.000 2.672 208 V HA 0.060 4.181 4.120 0.002 0.000 0.242 208 V C 2.083 178.227 176.094 0.083 0.000 1.059 208 V CA 0.537 62.876 62.300 0.065 0.000 1.081 208 V CB -0.247 31.628 31.823 0.086 0.000 0.752 208 V HN 0.241 nan 8.190 nan 0.000 0.472 209 L N 0.331 121.595 121.223 0.069 0.000 2.127 209 L HA -0.125 4.216 4.340 0.002 0.000 0.211 209 L C -0.299 176.631 176.870 0.100 0.000 1.089 209 L CA 1.625 56.510 54.840 0.075 0.000 0.757 209 L CB -1.703 40.366 42.059 0.017 0.000 0.899 209 L HN 0.370 nan 8.230 nan 0.000 0.434 210 P HA -0.135 nan 4.420 nan 0.000 0.225 210 P C 1.091 178.450 177.300 0.099 0.000 1.148 210 P CA 0.995 64.136 63.100 0.069 0.000 0.779 210 P CB 0.075 31.781 31.700 0.009 0.000 0.780 211 E N -2.157 118.102 120.200 0.098 0.000 2.442 211 E HA -0.034 4.317 4.350 0.002 0.000 0.195 211 E C 0.363 177.009 176.600 0.077 0.000 1.030 211 E CA -0.162 56.283 56.400 0.074 0.000 0.869 211 E CB -0.606 29.136 29.700 0.069 0.000 0.857 211 E HN 0.351 nan 8.360 nan 0.000 0.505 212 Y N 2.398 122.700 120.300 0.003 0.000 2.717 212 Y HA -0.076 4.475 4.550 0.001 0.000 0.330 212 Y C 0.498 176.359 175.900 -0.065 0.000 1.217 212 Y CA 0.536 58.636 58.100 -0.001 0.000 1.506 212 Y CB 0.423 38.903 38.460 0.033 0.000 1.268 212 Y HN -0.258 nan 8.280 nan 0.000 0.561 213 R N 4.615 124.700 120.500 -0.693 0.000 2.711 213 R HA 0.231 4.572 4.340 0.002 0.000 0.350 213 R C 0.600 176.495 176.300 -0.675 0.000 1.146 213 R CA 0.187 55.917 56.100 -0.616 0.000 1.190 213 R CB 0.292 30.342 30.300 -0.416 0.000 1.312 213 R HN 1.056 nan 8.270 nan 0.000 0.635 214 G N 1.102 109.133 108.800 -1.281 0.000 2.136 214 G HA2 -0.303 3.658 3.960 0.002 0.000 0.242 214 G HA3 -0.303 3.658 3.960 0.002 0.000 0.242 214 G C -0.004 174.666 174.900 -0.384 0.000 0.989 214 G CA 0.121 44.823 45.100 -0.664 0.000 0.682 214 G HN 0.328 nan 8.290 nan 0.000 0.522 215 E N 0.428 120.359 120.200 -0.450 0.000 2.422 215 E HA 0.309 4.660 4.350 0.002 0.000 0.260 215 E C 1.207 177.876 176.600 0.116 0.000 1.108 215 E CA -0.033 56.331 56.400 -0.059 0.000 0.943 215 E CB 0.438 30.154 29.700 0.026 0.000 0.961 215 E HN 0.156 nan 8.360 nan 0.000 0.443 216 D N 0.220 120.677 120.400 0.094 0.000 2.182 216 D HA -0.030 4.610 4.640 0.002 0.000 0.201 216 D C 0.668 177.048 176.300 0.133 0.000 0.986 216 D CA 1.498 55.562 54.000 0.107 0.000 0.847 216 D CB 0.108 40.953 40.800 0.076 0.000 0.942 216 D HN 0.434 nan 8.370 nan 0.000 0.467 217 G N -1.608 107.273 108.800 0.135 0.000 2.645 217 G HA2 0.515 4.476 3.960 0.002 0.000 0.292 217 G HA3 0.515 4.476 3.960 0.002 0.000 0.292 217 G C -1.753 173.192 174.900 0.076 0.000 1.415 217 G CA -0.464 44.696 45.100 0.099 0.000 0.785 217 G HN -0.058 nan 8.290 nan 0.000 0.483 218 V N 0.660 120.579 119.914 0.008 0.000 2.760 218 V HA 0.702 4.823 4.120 0.002 0.000 0.309 218 V C -0.939 174.987 176.094 -0.279 0.000 1.077 218 V CA -1.014 61.260 62.300 -0.043 0.000 0.910 218 V CB 1.992 33.907 31.823 0.153 0.000 1.008 218 V HN 0.682 nan 8.190 nan 0.000 0.424 219 R N 3.001 123.221 120.500 -0.467 0.000 2.476 219 R HA 0.685 5.026 4.340 0.002 0.000 0.305 219 R C -1.569 174.534 176.300 -0.328 0.000 0.965 219 R CA -0.533 55.178 56.100 -0.649 0.000 0.867 219 R CB 2.088 31.431 30.300 -1.595 0.000 1.176 219 R HN 0.470 nan 8.270 nan 0.000 0.447 220 V N 2.662 122.443 119.914 -0.223 0.000 2.398 220 V HA 0.393 4.514 4.120 0.002 0.000 0.282 220 V C 1.001 177.079 176.094 -0.025 0.000 1.014 220 V CA 0.057 62.325 62.300 -0.053 0.000 0.838 220 V CB 1.105 32.914 31.823 -0.023 0.000 1.018 220 V HN 1.052 nan 8.190 nan 0.000 0.432 221 G N 5.814 114.659 108.800 0.076 0.000 2.622 221 G HA2 -0.342 3.618 3.960 0.002 0.000 0.307 221 G HA3 -0.342 3.618 3.960 0.002 0.000 0.307 221 G C 0.811 175.731 174.900 0.033 0.000 1.226 221 G CA 0.924 46.078 45.100 0.089 0.000 0.997 221 G HN 0.660 nan 8.290 nan 0.000 0.551 222 R N 0.060 120.559 120.500 -0.002 0.000 2.323 222 R HA 0.224 4.565 4.340 0.002 0.000 0.198 222 R C 0.649 176.880 176.300 -0.115 0.000 0.988 222 R CA 0.223 56.300 56.100 -0.038 0.000 1.041 222 R CB 0.009 30.294 30.300 -0.025 0.000 0.926 222 R HN 0.341 nan 8.270 nan 0.000 0.476 223 I N 0.660 121.125 120.570 -0.176 0.000 2.353 223 I HA 0.182 4.353 4.170 0.002 0.000 0.293 223 I C 0.012 175.827 176.117 -0.502 0.000 0.992 223 I CA -0.120 60.972 61.300 -0.346 0.000 1.268 223 I CB 1.598 39.368 38.000 -0.383 0.000 1.387 223 I HN -0.134 nan 8.210 nan 0.000 0.478 224 S N 6.181 121.536 115.700 -0.576 0.000 2.557 224 S HA 0.708 5.179 4.470 0.002 0.000 0.291 224 S C -0.974 173.325 174.600 -0.502 0.000 1.116 224 S CA -0.443 57.458 58.200 -0.498 0.000 0.992 224 S CB 1.595 64.638 63.200 -0.261 0.000 1.028 224 S HN 0.252 nan 8.310 nan 0.000 0.484 225 F N 1.794 121.688 119.950 -0.093 0.000 2.507 225 F HA 0.453 4.981 4.527 0.001 0.000 0.328 225 F C 1.028 176.790 175.800 -0.063 0.000 1.136 225 F CA -1.230 56.727 58.000 -0.072 0.000 0.930 225 F CB 1.035 39.979 39.000 -0.092 0.000 1.166 225 F HN 0.562 nan 8.300 nan 0.000 0.436 226 N N 1.777 120.563 118.700 0.142 0.000 2.412 226 N HA 0.040 4.781 4.740 0.002 0.000 0.184 226 N C -0.680 174.883 175.510 0.089 0.000 1.101 226 N CA 0.068 53.168 53.050 0.082 0.000 0.881 226 N CB 0.145 38.665 38.487 0.055 0.000 0.969 226 N HN 0.692 nan 8.380 nan 0.000 0.459 227 N N -1.457 117.296 118.700 0.089 0.000 3.356 227 N HA 0.073 4.814 4.740 0.002 0.000 0.246 227 N C -0.125 175.398 175.510 0.022 0.000 1.480 227 N CA -0.738 52.361 53.050 0.081 0.000 0.877 227 N CB 0.651 39.176 38.487 0.064 0.000 1.431 227 N HN -0.208 nan 8.380 nan 0.000 0.500 228 I N 0.084 120.677 120.570 0.039 0.000 2.394 228 I HA -0.201 3.970 4.170 0.002 0.000 0.251 228 I C 1.655 177.727 176.117 -0.074 0.000 1.136 228 I CA 1.691 62.967 61.300 -0.040 0.000 1.425 228 I CB -0.085 37.953 38.000 0.065 0.000 1.079 228 I HN 0.730 nan 8.210 nan 0.000 0.425 229 S N 0.989 116.673 115.700 -0.027 0.000 2.423 229 S HA -0.057 4.413 4.470 0.002 0.000 0.231 229 S C 2.134 176.701 174.600 -0.054 0.000 1.014 229 S CA 0.726 58.906 58.200 -0.034 0.000 0.965 229 S CB -0.455 62.742 63.200 -0.005 0.000 0.785 229 S HN 0.482 nan 8.310 nan 0.000 0.495 230 A N 2.032 124.826 122.820 -0.044 0.000 1.897 230 A HA 0.178 4.499 4.320 0.002 0.000 0.215 230 A C 2.181 179.637 177.584 -0.213 0.000 1.181 230 A CA 1.172 53.194 52.037 -0.025 0.000 0.620 230 A CB -0.717 18.339 19.000 0.093 0.000 0.821 230 A HN 0.562 nan 8.150 nan 0.000 0.443 231 I N -0.386 119.955 120.570 -0.382 0.000 2.142 231 I HA -0.256 3.915 4.170 0.002 0.000 0.240 231 I C 2.380 178.225 176.117 -0.454 0.000 1.078 231 I CA 1.219 62.062 61.300 -0.762 0.000 1.343 231 I CB -0.401 37.205 38.000 -0.657 0.000 1.046 231 I HN 0.266 nan 8.210 nan 0.000 0.405 232 L N 0.484 121.552 121.223 -0.258 0.000 2.083 232 L HA -0.134 4.207 4.340 0.002 0.000 0.209 232 L C 2.515 179.323 176.870 -0.103 0.000 1.083 232 L CA 1.443 56.191 54.840 -0.153 0.000 0.752 232 L CB -0.895 41.104 42.059 -0.099 0.000 0.899 232 L HN 0.337 nan 8.230 nan 0.000 0.433 233 G N -1.715 107.033 108.800 -0.086 0.000 2.598 233 G HA2 -0.113 3.848 3.960 0.002 0.000 0.215 233 G HA3 -0.113 3.848 3.960 0.002 0.000 0.215 233 G C 1.428 176.332 174.900 0.007 0.000 1.131 233 G CA 1.001 46.085 45.100 -0.027 0.000 0.785 233 G HN 0.293 nan 8.290 nan 0.000 0.539 234 T N -0.501 114.034 114.554 -0.031 0.000 3.071 234 T HA 0.233 4.583 4.350 0.002 0.000 0.239 234 T C 0.565 175.381 174.700 0.193 0.000 0.997 234 T CA 0.077 62.232 62.100 0.091 0.000 1.134 234 T CB 0.533 69.478 68.868 0.128 0.000 0.928 234 T HN -0.074 nan 8.240 nan 0.000 0.453 235 V N 1.309 121.240 119.914 0.027 0.000 2.513 235 V HA 0.769 4.890 4.120 0.002 0.000 0.299 235 V C 0.642 176.703 176.094 -0.055 0.000 1.035 235 V CA -0.473 61.857 62.300 0.049 0.000 0.889 235 V CB 1.422 33.243 31.823 -0.003 0.000 0.988 235 V HN 0.417 nan 8.190 nan 0.000 0.440 236 A N 3.918 126.683 122.820 -0.092 0.000 1.997 236 A HA 0.601 4.922 4.320 0.002 0.000 0.198 236 A C 0.356 177.896 177.584 -0.074 0.000 1.449 236 A CA 0.290 52.274 52.037 -0.088 0.000 0.908 236 A CB 0.612 19.555 19.000 -0.095 0.000 0.984 236 A HN 0.586 nan 8.150 nan 0.000 0.487 237 V N 1.667 121.539 119.914 -0.069 0.000 2.760 237 V HA 0.516 4.637 4.120 0.002 0.000 0.309 237 V C -0.856 175.382 176.094 0.239 0.000 1.077 237 V CA -0.510 61.812 62.300 0.037 0.000 0.910 237 V CB 1.755 33.592 31.823 0.024 0.000 1.008 237 V HN 0.517 nan 8.190 nan 0.000 0.424 238 I N 1.390 122.057 120.570 0.162 0.000 2.892 238 I HA 0.659 4.830 4.170 0.002 0.000 0.306 238 I C -0.442 175.603 176.117 -0.121 0.000 1.078 238 I CA -1.120 60.185 61.300 0.009 0.000 1.032 238 I CB 1.947 39.865 38.000 -0.138 0.000 1.229 238 I HN 0.375 nan 8.210 nan 0.000 0.435 239 L N 2.390 123.270 121.223 -0.571 0.000 2.482 239 L HA 0.094 4.435 4.340 0.002 0.000 0.273 239 L C 0.660 177.401 176.870 -0.215 0.000 1.228 239 L CA 0.105 54.709 54.840 -0.393 0.000 0.827 239 L CB -0.061 41.656 42.059 -0.570 0.000 1.099 239 L HN 0.647 nan 8.230 nan 0.000 0.494 240 N N 1.156 119.791 118.700 -0.108 0.000 2.415 240 N HA 0.073 4.814 4.740 0.002 0.000 0.246 240 N C -0.880 174.545 175.510 -0.142 0.000 1.078 240 N CA -0.299 52.686 53.050 -0.110 0.000 0.942 240 N CB 0.649 39.144 38.487 0.014 0.000 1.140 240 N HN 0.507 nan 8.380 nan 0.000 0.501 241 c N 4.306 122.752 118.600 -0.257 0.000 2.865 241 c HA 0.354 4.924 4.570 0.002 0.000 0.545 241 c C 0.383 174.418 174.090 -0.091 0.000 1.154 241 c CA -0.416 55.812 56.329 -0.170 0.000 1.375 241 c CB -2.155 40.264 42.510 -0.151 0.000 1.627 241 c HN 0.673 nan 8.230 nan 0.000 0.623 258 P HA 0.170 nan 4.420 nan 0.000 0.269 258 P C -1.128 176.208 177.300 0.059 0.000 1.209 258 P CA 0.062 63.268 63.100 0.177 0.000 0.776 258 P CB 0.824 32.786 31.700 0.437 0.000 0.876 259 E N 0.360 120.575 120.200 0.026 0.000 2.408 259 E HA 0.254 4.605 4.350 0.002 0.000 0.275 259 E C 0.041 176.617 176.600 -0.041 0.000 0.935 259 E CA -0.833 55.558 56.400 -0.015 0.000 0.775 259 E CB 1.265 30.962 29.700 -0.006 0.000 1.277 259 E HN 0.312 nan 8.360 nan 0.000 0.455 260 c N 0.381 118.947 118.600 -0.056 0.000 2.495 260 c HA 0.047 4.618 4.570 0.002 0.000 0.275 260 c C 0.745 174.820 174.090 -0.025 0.000 1.392 260 c CA 0.323 56.613 56.329 -0.065 0.000 1.766 260 c CB -0.219 42.251 42.510 -0.067 0.000 1.933 260 c HN 0.461 nan 8.230 nan 0.000 0.519 261 Q N 0.148 119.942 119.800 -0.010 0.000 2.353 261 Q HA 0.460 4.801 4.340 0.002 0.000 0.268 261 Q C -0.046 175.959 176.000 0.009 0.000 1.045 261 Q CA -0.220 55.584 55.803 0.003 0.000 0.811 261 Q CB 1.529 30.270 28.738 0.004 0.000 1.305 261 Q HN 0.442 nan 8.270 nan 0.000 0.447 262 I N 0.872 121.452 120.570 0.015 0.000 2.899 262 I HA 0.136 4.307 4.170 0.002 0.000 0.257 262 I C 0.854 176.980 176.117 0.014 0.000 1.115 262 I CA 0.482 61.794 61.300 0.019 0.000 1.451 262 I CB 0.893 38.910 38.000 0.028 0.000 1.251 262 I HN 0.570 nan 8.210 nan 0.000 0.456 263 T N -1.025 113.537 114.554 0.013 0.000 2.786 263 T HA 0.525 4.876 4.350 0.002 0.000 0.316 263 T C -0.560 174.144 174.700 0.007 0.000 1.503 263 T CA 0.244 62.349 62.100 0.008 0.000 1.019 263 T CB 1.214 70.086 68.868 0.008 0.000 1.415 263 T HN 0.674 nan 8.240 nan 0.000 0.496 264 G N 2.247 111.049 108.800 0.003 0.000 2.750 264 G HA2 0.012 3.973 3.960 0.002 0.000 0.228 264 G HA3 0.012 3.973 3.960 0.002 0.000 0.228 264 G C -0.340 174.563 174.900 0.005 0.000 1.367 264 G CA 0.867 45.968 45.100 0.001 0.000 0.871 264 G HN 1.409 nan 8.290 nan 0.000 0.560 265 D N -1.493 118.911 120.400 0.005 0.000 2.672 265 D HA 0.153 4.794 4.640 0.002 0.000 0.287 265 D C 0.489 176.797 176.300 0.013 0.000 1.559 265 D CA -0.142 53.864 54.000 0.009 0.000 0.796 265 D CB -0.015 40.788 40.800 0.006 0.000 1.181 265 D HN 0.651 nan 8.370 nan 0.000 0.458 266 R N 1.347 121.855 120.500 0.013 0.000 2.320 266 R HA 0.403 4.744 4.340 0.002 0.000 0.319 266 R C -2.035 174.283 176.300 0.029 0.000 0.969 266 R CA -1.461 54.650 56.100 0.018 0.000 0.857 266 R CB 1.519 31.825 30.300 0.010 0.000 1.160 266 R HN -0.240 nan 8.270 nan 0.000 0.491 267 P HA -0.154 nan 4.420 nan 0.000 0.215 267 P C -0.046 177.292 177.300 0.064 0.000 1.153 267 P CA 0.972 64.099 63.100 0.046 0.000 0.853 267 P CB 0.215 31.943 31.700 0.046 0.000 0.788 268 V N -5.227 114.728 119.914 0.068 0.000 3.206 268 V HA 0.575 4.696 4.120 0.002 0.000 0.305 268 V C -1.085 175.063 176.094 0.089 0.000 1.257 268 V CA -1.374 60.985 62.300 0.097 0.000 1.057 268 V CB 2.515 34.402 31.823 0.106 0.000 1.075 268 V HN -0.271 nan 8.190 nan 0.000 0.443 269 I N 1.178 121.827 120.570 0.133 0.000 2.569 269 I HA 0.503 4.674 4.170 0.002 0.000 0.290 269 I C -0.606 175.617 176.117 0.176 0.000 1.088 269 I CA -0.615 60.749 61.300 0.107 0.000 1.047 269 I CB 2.239 40.273 38.000 0.057 0.000 1.237 269 I HN 0.780 nan 8.210 nan 0.000 0.421 270 K N 7.290 127.767 120.400 0.128 0.000 2.248 270 K HA 0.636 4.957 4.320 0.002 0.000 0.281 270 K C -1.280 175.412 176.600 0.153 0.000 1.054 270 K CA -0.265 56.114 56.287 0.154 0.000 0.903 270 K CB 0.753 33.305 32.500 0.086 0.000 1.077 270 K HN 0.552 nan 8.250 nan 0.000 0.474 271 I N 4.364 125.084 120.570 0.250 0.000 2.439 271 I HA 0.153 4.324 4.170 0.002 0.000 0.285 271 I C -0.505 175.742 176.117 0.217 0.000 1.021 271 I CA -1.014 60.393 61.300 0.180 0.000 1.091 271 I CB 1.690 39.744 38.000 0.089 0.000 1.242 271 I HN 0.758 nan 8.210 nan 0.000 0.439 272 N N 5.404 124.184 118.700 0.133 0.000 2.705 272 N HA -0.282 4.459 4.740 0.002 0.000 0.255 272 N C 0.428 176.016 175.510 0.131 0.000 1.008 272 N CA 1.121 54.244 53.050 0.122 0.000 0.742 272 N CB -1.128 37.439 38.487 0.133 0.000 0.906 272 N HN 0.978 nan 8.380 nan 0.000 0.541 273 N N -1.776 116.990 118.700 0.109 0.000 2.721 273 N HA -0.239 4.502 4.740 0.002 0.000 0.249 273 N C -1.301 174.275 175.510 0.109 0.000 1.072 273 N CA 1.373 54.476 53.050 0.089 0.000 0.710 273 N CB -0.483 38.041 38.487 0.061 0.000 0.993 273 N HN 0.383 nan 8.380 nan 0.000 0.547 274 T N 1.008 115.659 114.554 0.162 0.000 2.881 274 T HA 0.399 4.750 4.350 0.002 0.000 0.290 274 T C -0.458 174.337 174.700 0.159 0.000 1.000 274 T CA -0.561 61.610 62.100 0.119 0.000 0.978 274 T CB 2.053 70.978 68.868 0.095 0.000 0.997 274 T HN 0.215 nan 8.240 nan 0.000 0.443 275 L N 3.943 125.217 121.223 0.085 0.000 2.283 275 L HA 0.526 4.867 4.340 0.002 0.000 0.287 275 L C -1.384 175.516 176.870 0.049 0.000 1.073 275 L CA -0.237 54.681 54.840 0.130 0.000 0.822 275 L CB -0.010 42.145 42.059 0.161 0.000 1.186 275 L HN 0.623 nan 8.230 nan 0.000 0.436 276 W N 4.003 125.351 121.300 0.079 0.000 2.496 276 W HA 0.369 5.030 4.660 0.001 0.000 0.327 276 W C 0.253 176.805 176.519 0.054 0.000 1.086 276 W CA -0.500 56.888 57.345 0.072 0.000 1.222 276 W CB 0.881 30.383 29.460 0.070 0.000 1.304 276 W HN 0.460 nan 8.180 nan 0.000 0.547 277 E N 1.550 121.916 120.200 0.277 0.000 2.417 277 E HA -0.045 4.306 4.350 0.002 0.000 0.261 277 E C 1.335 178.055 176.600 0.200 0.000 1.000 277 E CA 0.490 57.002 56.400 0.188 0.000 0.919 277 E CB 0.988 30.778 29.700 0.150 0.000 0.955 277 E HN 0.575 nan 8.360 nan 0.000 0.455 278 S N 4.132 119.903 115.700 0.119 0.000 2.383 278 S HA -0.235 4.236 4.470 0.002 0.000 0.229 278 S C 1.146 175.751 174.600 0.008 0.000 1.030 278 S CA 1.618 59.851 58.200 0.054 0.000 1.002 278 S CB -0.283 62.931 63.200 0.024 0.000 0.829 278 S HN 0.658 nan 8.310 nan 0.000 0.467 279 N N 1.604 120.324 118.700 0.033 0.000 2.223 279 N HA -0.025 4.716 4.740 0.002 0.000 0.185 279 N C 1.690 177.211 175.510 0.019 0.000 1.016 279 N CA 1.759 54.818 53.050 0.014 0.000 0.863 279 N CB -1.123 37.385 38.487 0.035 0.000 0.983 279 N HN 0.492 nan 8.380 nan 0.000 0.429 280 T N 0.115 114.726 114.554 0.095 0.000 2.737 280 T HA -0.005 4.345 4.350 0.002 0.000 0.265 280 T C 2.013 176.702 174.700 -0.018 0.000 1.038 280 T CA 1.244 63.449 62.100 0.175 0.000 1.144 280 T CB -0.427 68.677 68.868 0.393 0.000 0.866 280 T HN 0.362 nan 8.240 nan 0.000 0.434 281 A N 1.531 124.227 122.820 -0.207 0.000 1.902 281 A HA 0.159 4.480 4.320 0.002 0.000 0.217 281 A C 2.642 179.716 177.584 -0.850 0.000 1.181 281 A CA 1.810 53.301 52.037 -0.911 0.000 0.623 281 A CB -1.127 17.485 19.000 -0.646 0.000 0.818 281 A HN 0.495 nan 8.150 nan 0.000 0.443 282 A N -0.195 122.389 122.820 -0.393 0.000 1.978 282 A HA 0.131 4.452 4.320 0.002 0.000 0.220 282 A C 2.369 179.810 177.584 -0.239 0.000 1.170 282 A CA 2.006 53.877 52.037 -0.276 0.000 0.636 282 A CB -0.834 18.081 19.000 -0.141 0.000 0.810 282 A HN 1.111 nan 8.150 nan 0.000 0.448 283 A N -0.884 121.828 122.820 -0.180 0.000 2.168 283 A HA 0.211 4.532 4.320 0.002 0.000 0.215 283 A C 1.533 179.130 177.584 0.021 0.000 1.152 283 A CA 1.191 53.199 52.037 -0.049 0.000 0.716 283 A CB -0.632 18.390 19.000 0.037 0.000 0.794 283 A HN 1.036 nan 8.150 nan 0.000 0.465 284 F N -3.496 116.418 119.950 -0.061 0.000 2.682 284 F HA 0.467 4.995 4.527 0.002 0.000 0.308 284 F C 0.647 176.389 175.800 -0.097 0.000 1.093 284 F CA -0.323 57.630 58.000 -0.077 0.000 1.244 284 F CB -0.029 38.925 39.000 -0.076 0.000 1.052 284 F HN -0.037 nan 8.300 nan 0.000 0.573 285 L N 1.772 122.820 121.223 -0.291 0.000 2.818 285 L HA 0.225 4.566 4.340 0.002 0.000 0.243 285 L C 0.799 177.596 176.870 -0.122 0.000 1.185 285 L CA -0.055 54.664 54.840 -0.201 0.000 0.988 285 L CB -0.363 41.498 42.059 -0.330 0.000 1.292 285 L HN 0.243 nan 8.230 nan 0.000 0.519 286 N N -0.311 118.334 118.700 -0.092 0.000 2.273 286 N HA 0.043 4.784 4.740 0.002 0.000 0.231 286 N C 0.222 175.700 175.510 -0.054 0.000 1.134 286 N CA -0.368 52.642 53.050 -0.066 0.000 0.856 286 N CB 0.198 38.651 38.487 -0.056 0.000 1.068 286 N HN 0.049 nan 8.380 nan 0.000 0.510 287 R N 1.018 121.480 120.500 -0.062 0.000 2.404 287 R HA 0.302 4.643 4.340 0.002 0.000 0.291 287 R C 0.707 176.971 176.300 -0.059 0.000 1.025 287 R CA -0.584 55.455 56.100 -0.100 0.000 0.991 287 R CB 1.228 31.444 30.300 -0.141 0.000 1.053 287 R HN 0.390 nan 8.270 nan 0.000 0.479 288 K N 0.114 120.490 120.400 -0.040 0.000 2.362 288 K HA 0.360 4.681 4.320 0.002 0.000 0.245 288 K C -0.029 176.590 176.600 0.031 0.000 1.040 288 K CA -0.720 55.578 56.287 0.018 0.000 0.961 288 K CB 0.503 33.044 32.500 0.068 0.000 1.252 288 K HN 0.366 nan 8.250 nan 0.000 0.503 289 S N 0.104 115.844 115.700 0.067 0.000 2.575 289 S HA -0.105 4.366 4.470 0.002 0.000 0.295 289 S C 1.072 175.756 174.600 0.140 0.000 1.267 289 S CA 0.020 58.276 58.200 0.094 0.000 1.074 289 S CB 0.581 63.849 63.200 0.112 0.000 0.829 289 S HN 0.751 nan 8.310 nan 0.000 0.497 290 Q N 4.564 124.441 119.800 0.127 0.000 2.096 290 Q HA -0.122 4.219 4.340 0.002 0.000 0.204 290 Q C 1.519 177.646 176.000 0.212 0.000 0.982 290 Q CA 2.358 58.251 55.803 0.151 0.000 0.850 290 Q CB -0.495 28.311 28.738 0.112 0.000 0.901 290 Q HN 0.916 nan 8.270 nan 0.000 0.422 291 F N -0.154 119.843 119.950 0.077 0.000 2.134 291 F HA -0.132 4.396 4.527 0.001 0.000 0.299 291 F C 1.499 177.340 175.800 0.069 0.000 1.097 291 F CA 1.302 59.340 58.000 0.064 0.000 1.264 291 F CB -0.013 39.011 39.000 0.039 0.000 1.001 291 F HN 0.098 nan 8.300 nan 0.000 0.479 292 L N -1.271 120.096 121.223 0.239 0.000 2.141 292 L HA -0.213 4.128 4.340 0.002 0.000 0.209 292 L C 2.294 179.206 176.870 0.070 0.000 1.094 292 L CA 1.275 56.197 54.840 0.138 0.000 0.763 292 L CB -1.113 41.043 42.059 0.162 0.000 0.908 292 L HN 0.230 nan 8.230 nan 0.000 0.437 293 Y N 1.245 121.537 120.300 -0.014 0.000 2.114 293 Y HA -0.263 4.288 4.550 0.002 0.000 0.284 293 Y C 2.674 178.533 175.900 -0.068 0.000 1.143 293 Y CA 2.201 60.285 58.100 -0.027 0.000 1.135 293 Y CB -0.479 37.977 38.460 -0.007 0.000 0.980 293 Y HN -0.005 nan 8.280 nan 0.000 0.499 294 T N -0.851 113.660 114.554 -0.072 0.000 2.904 294 T HA -0.130 4.221 4.350 0.002 0.000 0.267 294 T C 1.754 176.290 174.700 -0.273 0.000 1.059 294 T CA 1.913 63.890 62.100 -0.205 0.000 1.137 294 T CB -0.547 68.276 68.868 -0.076 0.000 0.879 294 T HN 0.655 nan 8.240 nan 0.000 0.467 295 T N -0.539 113.823 114.554 -0.321 0.000 3.067 295 T HA 0.165 4.516 4.350 0.002 0.000 0.257 295 T C 1.558 176.138 174.700 -0.200 0.000 1.105 295 T CA 0.435 62.349 62.100 -0.310 0.000 1.104 295 T CB -0.189 68.403 68.868 -0.459 0.000 0.925 295 T HN 0.303 nan 8.240 nan 0.000 0.498 296 G N 2.017 110.708 108.800 -0.182 0.000 3.343 296 G HA2 0.363 4.324 3.960 0.002 0.000 0.264 296 G HA3 0.363 4.324 3.960 0.002 0.000 0.264 296 G C -0.017 174.787 174.900 -0.161 0.000 0.884 296 G CA -0.715 44.307 45.100 -0.131 0.000 1.916 296 G HN 0.408 nan 8.290 nan 0.000 0.618 297 K N 0.000 120.310 120.400 -0.149 0.000 2.780 297 K HA 0.000 4.321 4.320 0.002 0.000 0.191 297 K CA 0.000 56.201 56.287 -0.144 0.000 0.838 297 K CB 0.000 32.421 32.500 -0.131 0.000 1.064 297 K HN 0.000 nan 8.250 nan 0.000 0.543