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 3n1d_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PSSYGMFIKD LRNALPHTEK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNYDGNTI TVAVDVTNVY IMGYLALTTS YFFNEPAADL ASQYVFRSAR DATA SEQUENCE RKITLPYSGN YERLQIAAGK PREKIPIGLP ALDTAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSSATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGVFR TPTVLVDSGG NRVQITNVTS NVVTSNIQLL LNTKNI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.427 176.300 0.211 0.000 2.045 1 D CA 0.000 54.119 54.000 0.199 0.000 0.868 1 D CB 0.000 41.017 40.800 0.362 0.000 0.688 2 V N -2.374 117.683 119.914 0.238 0.000 3.040 2 V HA 0.992 5.110 4.120 -0.004 0.000 0.312 2 V C -0.487 175.837 176.094 0.384 0.000 1.115 2 V CA -0.486 61.988 62.300 0.290 0.000 0.998 2 V CB 2.092 34.078 31.823 0.272 0.000 1.042 2 V HN 0.503 nan 8.190 nan 0.000 0.433 3 S N 1.682 117.624 115.700 0.404 0.000 2.599 3 S HA 0.902 5.370 4.470 -0.004 0.000 0.287 3 S C -1.444 173.339 174.600 0.304 0.000 1.105 3 S CA -0.366 58.068 58.200 0.391 0.000 0.899 3 S CB 1.866 65.300 63.200 0.391 0.000 1.100 3 S HN 1.082 nan 8.310 nan 0.000 0.482 4 F N 1.774 121.688 119.950 -0.060 0.000 2.588 4 F HA 0.553 5.077 4.527 -0.005 0.000 0.314 4 F C -1.101 174.699 175.800 -0.001 0.000 1.134 4 F CA -0.719 57.115 58.000 -0.276 0.000 0.961 4 F CB 1.255 39.583 39.000 -1.120 0.000 1.239 4 F HN 0.497 nan 8.300 nan 0.000 0.448 5 R N 6.415 126.561 120.500 -0.590 0.000 2.387 5 R HA 0.422 4.759 4.340 -0.004 0.000 0.314 5 R C 0.323 176.147 176.300 -0.794 0.000 0.958 5 R CA -0.864 54.940 56.100 -0.493 0.000 0.846 5 R CB 1.732 31.823 30.300 -0.349 0.000 1.147 5 R HN 0.632 nan 8.270 nan 0.000 0.447 6 L N 1.012 121.952 121.223 -0.471 0.000 2.240 6 L HA 0.018 4.356 4.340 -0.004 0.000 0.211 6 L C 1.006 177.832 176.870 -0.072 0.000 1.106 6 L CA 1.271 55.935 54.840 -0.294 0.000 0.793 6 L CB -0.424 41.600 42.059 -0.059 0.000 0.927 6 L HN 0.535 nan 8.230 nan 0.000 0.446 7 S N 0.057 115.687 115.700 -0.118 0.000 2.466 7 S HA 0.332 4.800 4.470 -0.004 0.000 0.286 7 S C 1.275 175.823 174.600 -0.087 0.000 1.221 7 S CA 0.531 58.639 58.200 -0.153 0.000 1.091 7 S CB 0.008 62.983 63.200 -0.376 0.000 0.956 7 S HN 0.671 nan 8.310 nan 0.000 0.501 8 G N 3.196 112.022 108.800 0.043 0.000 2.159 8 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.256 8 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.256 8 G C 0.336 175.289 174.900 0.087 0.000 0.977 8 G CA 0.061 45.194 45.100 0.055 0.000 0.652 8 G HN 1.441 nan 8.290 nan 0.000 0.531 9 A N 0.319 123.188 122.820 0.080 0.000 2.483 9 A HA 0.543 4.861 4.320 -0.004 0.000 0.238 9 A C 0.583 178.314 177.584 0.246 0.000 1.070 9 A CA 1.153 53.276 52.037 0.143 0.000 0.770 9 A CB 0.312 19.373 19.000 0.102 0.000 1.008 9 A HN 1.279 nan 8.150 nan 0.000 0.497 10 D N 0.473 121.029 120.400 0.260 0.000 2.752 10 D HA 0.389 5.027 4.640 -0.004 0.000 0.313 10 D C -2.798 173.602 176.300 0.168 0.000 1.225 10 D CA -1.317 52.814 54.000 0.217 0.000 0.976 10 D CB 0.034 40.992 40.800 0.264 0.000 1.443 10 D HN 0.093 nan 8.370 nan 0.000 0.515 11 P HA -0.115 nan 4.420 nan 0.000 0.216 11 P C 1.490 178.891 177.300 0.167 0.000 1.150 11 P CA 2.055 65.215 63.100 0.099 0.000 0.837 11 P CB 0.190 31.915 31.700 0.041 0.000 0.786 12 S N -0.444 115.345 115.700 0.148 0.000 2.356 12 S HA -0.146 4.322 4.470 -0.004 0.000 0.223 12 S C 2.118 176.819 174.600 0.168 0.000 1.032 12 S CA 2.020 60.299 58.200 0.133 0.000 1.005 12 S CB -1.023 62.244 63.200 0.111 0.000 0.867 12 S HN 0.247 nan 8.310 nan 0.000 0.449 13 S N -0.363 115.476 115.700 0.231 0.000 2.428 13 S HA -0.096 4.372 4.470 -0.004 0.000 0.230 13 S C 1.792 176.638 174.600 0.409 0.000 1.014 13 S CA 0.941 59.322 58.200 0.301 0.000 0.957 13 S CB -0.896 62.499 63.200 0.325 0.000 0.784 13 S HN 0.705 nan 8.310 nan 0.000 0.499 14 Y N 2.866 123.317 120.300 0.252 0.000 2.200 14 Y HA 0.123 4.671 4.550 -0.003 0.000 0.290 14 Y C 2.457 178.343 175.900 -0.024 0.000 1.137 14 Y CA 1.134 59.219 58.100 -0.026 0.000 1.163 14 Y CB -1.032 37.408 38.460 -0.034 0.000 0.988 14 Y HN 0.282 nan 8.280 nan 0.000 0.518 15 G N 0.201 108.997 108.800 -0.007 0.000 2.422 15 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.218 15 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.218 15 G C 1.590 176.417 174.900 -0.122 0.000 1.146 15 G CA 1.163 46.191 45.100 -0.120 0.000 0.769 15 G HN 0.455 nan 8.290 nan 0.000 0.547 16 M N -0.442 119.154 119.600 -0.006 0.000 2.159 16 M HA 0.055 4.533 4.480 -0.004 0.000 0.263 16 M C 2.302 178.615 176.300 0.022 0.000 1.063 16 M CA 1.111 56.428 55.300 0.029 0.000 1.110 16 M CB -0.367 32.293 32.600 0.100 0.000 1.374 16 M HN 0.288 nan 8.290 nan 0.000 0.411 17 F N 1.681 121.538 119.950 -0.154 0.000 2.102 17 F HA -0.187 4.337 4.527 -0.005 0.000 0.298 17 F C 1.987 177.619 175.800 -0.279 0.000 1.105 17 F CA 1.367 59.249 58.000 -0.196 0.000 1.239 17 F CB -0.329 38.444 39.000 -0.379 0.000 0.991 17 F HN -0.051 nan 8.300 nan 0.000 0.474 18 I N 1.143 121.209 120.570 -0.841 0.000 2.286 18 I HA -0.256 3.912 4.170 -0.004 0.000 0.248 18 I C 2.457 178.286 176.117 -0.479 0.000 1.115 18 I CA 1.412 62.198 61.300 -0.858 0.000 1.392 18 I CB -1.462 36.097 38.000 -0.735 0.000 1.065 18 I HN 0.279 nan 8.210 nan 0.000 0.418 19 K N 0.903 121.120 120.400 -0.305 0.000 2.057 19 K HA -0.221 4.097 4.320 -0.004 0.000 0.207 19 K C 1.610 178.125 176.600 -0.142 0.000 1.049 19 K CA 1.785 57.968 56.287 -0.174 0.000 0.931 19 K CB 0.023 32.464 32.500 -0.098 0.000 0.714 19 K HN 0.194 nan 8.250 nan 0.000 0.440 20 D N 0.935 121.258 120.400 -0.127 0.000 2.117 20 D HA -0.166 4.471 4.640 -0.004 0.000 0.197 20 D C 1.847 178.085 176.300 -0.104 0.000 0.987 20 D CA 0.731 54.698 54.000 -0.055 0.000 0.829 20 D CB -0.193 40.632 40.800 0.042 0.000 0.961 20 D HN 0.165 nan 8.370 nan 0.000 0.460 21 L N 1.138 122.202 121.223 -0.264 0.000 2.017 21 L HA -0.090 4.248 4.340 -0.004 0.000 0.208 21 L C 2.144 178.907 176.870 -0.179 0.000 1.073 21 L CA 1.642 56.321 54.840 -0.268 0.000 0.745 21 L CB -0.378 41.349 42.059 -0.552 0.000 0.894 21 L HN -0.154 nan 8.230 nan 0.000 0.432 22 R N -0.335 120.046 120.500 -0.200 0.000 2.083 22 R HA -0.151 4.187 4.340 -0.004 0.000 0.237 22 R C 2.031 178.295 176.300 -0.060 0.000 1.137 22 R CA 1.964 57.985 56.100 -0.132 0.000 0.951 22 R CB -0.583 29.634 30.300 -0.137 0.000 0.851 22 R HN 0.568 nan 8.270 nan 0.000 0.434 23 N N -0.134 118.537 118.700 -0.049 0.000 2.512 23 N HA -0.054 4.684 4.740 -0.004 0.000 0.183 23 N C 1.234 176.752 175.510 0.013 0.000 1.073 23 N CA 0.385 53.436 53.050 0.002 0.000 0.911 23 N CB 0.170 38.656 38.487 -0.002 0.000 0.964 23 N HN 0.226 nan 8.380 nan 0.000 0.447 24 A N 0.477 123.295 122.820 -0.003 0.000 2.169 24 A HA 0.126 4.444 4.320 -0.004 0.000 0.212 24 A C 0.621 178.211 177.584 0.009 0.000 1.153 24 A CA 0.131 52.174 52.037 0.009 0.000 0.756 24 A CB 0.029 19.038 19.000 0.016 0.000 0.813 24 A HN 0.127 nan 8.150 nan 0.000 0.471 25 L N 2.212 123.443 121.223 0.013 0.000 2.281 25 L HA 0.311 4.649 4.340 -0.004 0.000 0.285 25 L C -2.219 174.692 176.870 0.068 0.000 1.074 25 L CA -1.974 52.877 54.840 0.019 0.000 0.817 25 L CB 0.878 42.940 42.059 0.004 0.000 1.168 25 L HN 0.102 nan 8.230 nan 0.000 0.434 26 P HA 0.270 nan 4.420 nan 0.000 0.274 26 P C -1.348 176.005 177.300 0.089 0.000 1.231 26 P CA -0.134 62.973 63.100 0.012 0.000 0.790 26 P CB 0.870 32.547 31.700 -0.039 0.000 0.951 27 H N -3.085 115.963 119.070 -0.037 0.000 3.064 27 H HA 0.562 5.116 4.556 -0.004 0.000 0.352 27 H C 0.127 175.434 175.328 -0.035 0.000 1.260 27 H CA -0.745 55.281 56.048 -0.037 0.000 1.160 27 H CB 0.589 30.332 29.762 -0.032 0.000 1.879 27 H HN 0.289 nan 8.280 nan 0.000 0.544 28 T N -1.455 113.112 114.554 0.022 0.000 2.971 28 T HA 0.296 4.644 4.350 -0.004 0.000 0.252 28 T C 0.229 174.951 174.700 0.037 0.000 1.022 28 T CA -0.030 62.050 62.100 -0.034 0.000 0.980 28 T CB 0.231 69.080 68.868 -0.031 0.000 1.044 28 T HN 0.651 nan 8.240 nan 0.000 0.501 29 E N 0.426 120.693 120.200 0.111 0.000 2.369 29 E HA 0.579 4.926 4.350 -0.004 0.000 0.270 29 E C -1.338 175.324 176.600 0.103 0.000 0.909 29 E CA -1.035 55.411 56.400 0.077 0.000 0.775 29 E CB 2.259 31.967 29.700 0.013 0.000 1.270 29 E HN 0.140 nan 8.360 nan 0.000 0.445 30 K N 0.738 121.160 120.400 0.037 0.000 2.203 30 K HA 0.593 4.910 4.320 -0.004 0.000 0.251 30 K C -1.091 175.476 176.600 -0.054 0.000 0.944 30 K CA -0.828 55.443 56.287 -0.026 0.000 0.829 30 K CB 2.127 34.611 32.500 -0.028 0.000 1.125 30 K HN 0.118 nan 8.250 nan 0.000 0.430 31 V N 3.485 123.369 119.914 -0.050 0.000 2.444 31 V HA 0.150 4.268 4.120 -0.004 0.000 0.294 31 V C -0.798 175.319 176.094 0.038 0.000 1.022 31 V CA -0.714 61.543 62.300 -0.071 0.000 0.850 31 V CB 0.382 32.192 31.823 -0.021 0.000 0.992 31 V HN 0.760 nan 8.190 nan 0.000 0.426 32 Y N 4.228 124.528 120.300 0.001 0.000 3.225 32 Y HA -0.285 4.263 4.550 -0.004 0.000 0.211 32 Y C 1.363 177.265 175.900 0.003 0.000 1.223 32 Y CA 0.988 59.095 58.100 0.011 0.000 1.284 32 Y CB -1.763 36.715 38.460 0.030 0.000 1.367 32 Y HN 1.023 nan 8.280 nan 0.000 0.566 33 N N -1.165 117.568 118.700 0.056 0.000 2.878 33 N HA -0.224 4.514 4.740 -0.004 0.000 0.247 33 N C -0.733 174.781 175.510 0.007 0.000 1.021 33 N CA 1.374 54.442 53.050 0.030 0.000 0.873 33 N CB -1.000 37.515 38.487 0.047 0.000 1.128 33 N HN 0.653 nan 8.380 nan 0.000 0.571 34 I N 0.668 121.241 120.570 0.005 0.000 2.378 34 I HA 0.368 4.536 4.170 -0.004 0.000 0.291 34 I C -2.092 173.958 176.117 -0.111 0.000 0.992 34 I CA -2.152 59.127 61.300 -0.035 0.000 1.154 34 I CB 1.744 39.749 38.000 0.010 0.000 1.315 34 I HN -0.139 nan 8.210 nan 0.000 0.448 35 P HA -0.034 nan 4.420 nan 0.000 0.262 35 P C -0.778 176.397 177.300 -0.207 0.000 1.182 35 P CA -0.143 62.698 63.100 -0.431 0.000 0.761 35 P CB 0.407 31.664 31.700 -0.738 0.000 0.795 36 L N 5.565 126.716 121.223 -0.120 0.000 2.262 36 L HA 0.275 4.612 4.340 -0.004 0.000 0.288 36 L C -0.483 176.381 176.870 -0.011 0.000 1.035 36 L CA -0.340 54.467 54.840 -0.054 0.000 0.820 36 L CB -0.198 41.839 42.059 -0.035 0.000 1.204 36 L HN 0.212 nan 8.230 nan 0.000 0.424 37 L N 4.719 125.930 121.223 -0.020 0.000 2.492 37 L HA 0.088 4.426 4.340 -0.004 0.000 0.280 37 L C 0.286 177.144 176.870 -0.020 0.000 1.240 37 L CA -0.098 54.743 54.840 0.001 0.000 0.831 37 L CB 0.109 42.172 42.059 0.007 0.000 1.100 37 L HN 0.525 nan 8.230 nan 0.000 0.505 38 L N 2.602 123.813 121.223 -0.020 0.000 2.452 38 L HA 0.084 4.422 4.340 -0.004 0.000 0.267 38 L C -1.373 175.464 176.870 -0.055 0.000 1.188 38 L CA -1.380 53.438 54.840 -0.036 0.000 0.821 38 L CB 0.181 42.213 42.059 -0.044 0.000 1.102 38 L HN 0.437 nan 8.230 nan 0.000 0.470 39 P HA -0.074 nan 4.420 nan 0.000 0.216 39 P C 0.040 177.303 177.300 -0.061 0.000 1.153 39 P CA 0.896 63.962 63.100 -0.056 0.000 0.848 39 P CB 0.346 32.017 31.700 -0.048 0.000 0.787 40 S N -2.253 113.407 115.700 -0.066 0.000 2.552 40 S HA 0.526 4.994 4.470 -0.004 0.000 0.272 40 S C -1.884 172.658 174.600 -0.097 0.000 1.150 40 S CA -0.647 57.506 58.200 -0.078 0.000 0.849 40 S CB 1.042 64.206 63.200 -0.062 0.000 1.113 40 S HN -0.294 nan 8.310 nan 0.000 0.458 41 V N 3.075 122.908 119.914 -0.135 0.000 2.733 41 V HA 0.644 4.762 4.120 -0.004 0.000 0.306 41 V C -0.271 175.706 176.094 -0.196 0.000 1.084 41 V CA -0.790 61.414 62.300 -0.160 0.000 0.905 41 V CB 2.033 33.739 31.823 -0.195 0.000 1.010 41 V HN 0.979 nan 8.190 nan 0.000 0.424 42 S N 2.643 118.243 115.700 -0.166 0.000 2.578 42 S HA 0.905 5.373 4.470 -0.004 0.000 0.283 42 S C 0.496 174.952 174.600 -0.240 0.000 1.195 42 S CA 0.183 58.279 58.200 -0.172 0.000 1.050 42 S CB 1.552 64.696 63.200 -0.093 0.000 1.012 42 S HN 2.254 nan 8.310 nan 0.000 0.511 43 G N 1.782 110.367 108.800 -0.358 0.000 2.552 43 G HA2 -0.026 3.931 3.960 -0.004 0.000 0.265 43 G HA3 -0.026 3.931 3.960 -0.004 0.000 0.265 43 G C 0.923 175.394 174.900 -0.715 0.000 1.234 43 G CA 0.266 45.037 45.100 -0.548 0.000 0.944 43 G HN 1.811 nan 8.290 nan 0.000 0.568 44 A N -0.573 122.066 122.820 -0.300 0.000 2.019 44 A HA 0.304 4.621 4.320 -0.004 0.000 0.219 44 A C 2.786 180.315 177.584 -0.091 0.000 1.164 44 A CA 2.402 54.415 52.037 -0.040 0.000 0.644 44 A CB -0.899 18.193 19.000 0.154 0.000 0.805 44 A HN 2.284 nan 8.150 nan 0.000 0.449 45 G N -0.799 107.905 108.800 -0.160 0.000 2.625 45 G HA2 -0.156 3.801 3.960 -0.004 0.000 0.214 45 G HA3 -0.156 3.801 3.960 -0.004 0.000 0.214 45 G C 1.485 176.234 174.900 -0.252 0.000 1.132 45 G CA 0.690 45.705 45.100 -0.142 0.000 0.782 45 G HN 0.586 nan 8.290 nan 0.000 0.538 46 R N -0.745 119.456 120.500 -0.498 0.000 2.189 46 R HA 0.002 4.340 4.340 -0.004 0.000 0.223 46 R C -0.327 175.513 176.300 -0.766 0.000 1.092 46 R CA 0.443 56.103 56.100 -0.734 0.000 0.989 46 R CB -0.108 29.526 30.300 -1.110 0.000 0.876 46 R HN 0.351 nan 8.270 nan 0.000 0.457 47 Y N 0.461 120.722 120.300 -0.065 0.000 2.328 47 Y HA 0.283 4.831 4.550 -0.004 0.000 0.337 47 Y C -0.323 175.567 175.900 -0.016 0.000 0.966 47 Y CA -1.472 56.610 58.100 -0.031 0.000 1.136 47 Y CB 1.383 39.818 38.460 -0.042 0.000 1.170 47 Y HN -0.095 nan 8.280 nan 0.000 0.470 48 L N 4.694 125.993 121.223 0.128 0.000 2.350 48 L HA 0.542 4.880 4.340 -0.004 0.000 0.275 48 L C -1.092 175.842 176.870 0.107 0.000 1.099 48 L CA -0.359 54.538 54.840 0.095 0.000 0.808 48 L CB 0.581 42.681 42.059 0.069 0.000 1.149 48 L HN 0.564 nan 8.230 nan 0.000 0.442 49 L N 5.979 127.245 121.223 0.072 0.000 2.272 49 L HA 0.478 4.816 4.340 -0.004 0.000 0.289 49 L C -0.261 176.551 176.870 -0.096 0.000 1.032 49 L CA -0.254 54.586 54.840 0.000 0.000 0.810 49 L CB 1.358 43.406 42.059 -0.019 0.000 1.205 49 L HN 0.710 nan 8.230 nan 0.000 0.422 50 M N 3.804 123.359 119.600 -0.075 0.000 2.114 50 M HA 0.349 4.826 4.480 -0.004 0.000 0.332 50 M C -0.872 175.336 176.300 -0.154 0.000 1.014 50 M CA -0.363 54.940 55.300 0.005 0.000 0.956 50 M CB 0.669 33.368 32.600 0.166 0.000 1.551 50 M HN 0.446 nan 8.290 nan 0.000 0.427 51 H N 6.549 125.706 119.070 0.145 0.000 2.652 51 H HA 0.393 4.947 4.556 -0.004 0.000 0.298 51 H C -1.016 174.283 175.328 -0.048 0.000 1.076 51 H CA -0.053 56.002 56.048 0.011 0.000 1.360 51 H CB 0.435 30.272 29.762 0.126 0.000 1.421 51 H HN 0.627 nan 8.280 nan 0.000 0.464 52 L N 4.355 125.477 121.223 -0.169 0.000 2.346 52 L HA 0.397 4.734 4.340 -0.004 0.000 0.276 52 L C -0.677 175.980 176.870 -0.355 0.000 1.006 52 L CA -0.697 54.065 54.840 -0.129 0.000 0.817 52 L CB 1.160 43.174 42.059 -0.074 0.000 1.272 52 L HN 0.341 nan 8.230 nan 0.000 0.421 53 F N 1.651 121.548 119.950 -0.089 0.000 2.507 53 F HA 0.357 4.882 4.527 -0.003 0.000 0.325 53 F C 0.483 176.215 175.800 -0.112 0.000 1.116 53 F CA -1.065 56.879 58.000 -0.093 0.000 0.930 53 F CB 1.412 40.345 39.000 -0.112 0.000 1.146 53 F HN 0.519 nan 8.300 nan 0.000 0.447 54 N N 1.755 120.496 118.700 0.069 0.000 2.327 54 N HA -0.053 4.685 4.740 -0.004 0.000 0.257 54 N C 0.880 176.447 175.510 0.095 0.000 1.281 54 N CA -0.313 52.775 53.050 0.063 0.000 0.942 54 N CB -0.044 38.472 38.487 0.048 0.000 1.199 54 N HN 0.691 nan 8.380 nan 0.000 0.532 55 Y N -0.570 119.721 120.300 -0.016 0.000 2.256 55 Y HA -0.137 4.411 4.550 -0.003 0.000 0.288 55 Y C 0.851 176.747 175.900 -0.007 0.000 1.155 55 Y CA 1.842 59.929 58.100 -0.021 0.000 1.203 55 Y CB -0.113 38.338 38.460 -0.015 0.000 0.980 55 Y HN 0.503 nan 8.280 nan 0.000 0.530 56 D N -0.666 119.774 120.400 0.068 0.000 2.363 56 D HA 0.088 4.726 4.640 -0.004 0.000 0.226 56 D C 1.870 178.157 176.300 -0.021 0.000 1.020 56 D CA 1.176 55.174 54.000 -0.004 0.000 0.892 56 D CB -0.158 40.686 40.800 0.073 0.000 0.900 56 D HN 0.547 nan 8.370 nan 0.000 0.531 57 G N 0.684 109.492 108.800 0.014 0.000 2.175 57 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.244 57 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.244 57 G C 0.332 175.340 174.900 0.180 0.000 0.982 57 G CA -0.346 44.808 45.100 0.090 0.000 0.641 57 G HN 0.205 nan 8.290 nan 0.000 0.527 58 N N 0.549 119.304 118.700 0.091 0.000 2.453 58 N HA 0.531 5.269 4.740 -0.004 0.000 0.253 58 N C 0.101 175.580 175.510 -0.053 0.000 1.252 58 N CA 1.054 54.124 53.050 0.033 0.000 0.917 58 N CB 1.319 39.810 38.487 0.006 0.000 1.117 58 N HN 0.325 nan 8.380 nan 0.000 0.442 59 T N 0.242 114.698 114.554 -0.163 0.000 2.909 59 T HA 0.714 5.062 4.350 -0.004 0.000 0.299 59 T C -0.690 173.839 174.700 -0.284 0.000 1.073 59 T CA -0.814 61.037 62.100 -0.415 0.000 0.999 59 T CB 0.487 68.837 68.868 -0.864 0.000 1.098 59 T HN 0.419 nan 8.240 nan 0.000 0.477 60 I N 0.385 120.779 120.570 -0.293 0.000 2.892 60 I HA 0.772 4.940 4.170 -0.004 0.000 0.306 60 I C -0.733 175.282 176.117 -0.170 0.000 1.078 60 I CA -0.853 60.331 61.300 -0.192 0.000 1.032 60 I CB 2.565 40.472 38.000 -0.155 0.000 1.229 60 I HN 0.423 nan 8.210 nan 0.000 0.435 61 T N 3.816 118.286 114.554 -0.140 0.000 2.779 61 T HA 0.546 4.894 4.350 -0.004 0.000 0.280 61 T C -0.319 174.393 174.700 0.021 0.000 0.987 61 T CA -0.425 61.632 62.100 -0.072 0.000 0.966 61 T CB 1.724 70.618 68.868 0.043 0.000 0.933 61 T HN 0.412 nan 8.240 nan 0.000 0.442 62 V N 2.655 122.635 119.914 0.110 0.000 2.435 62 V HA 0.733 4.851 4.120 -0.004 0.000 0.290 62 V C 0.270 176.543 176.094 0.299 0.000 1.030 62 V CA -1.033 61.401 62.300 0.222 0.000 0.881 62 V CB 1.454 33.361 31.823 0.139 0.000 0.983 62 V HN 1.064 nan 8.190 nan 0.000 0.445 63 A N 4.851 127.892 122.820 0.368 0.000 2.274 63 A HA 0.793 5.111 4.320 -0.004 0.000 0.309 63 A C -0.624 177.106 177.584 0.243 0.000 1.226 63 A CA -0.406 51.761 52.037 0.218 0.000 0.853 63 A CB 0.930 19.921 19.000 -0.016 0.000 1.146 63 A HN 0.687 nan 8.150 nan 0.000 0.518 64 V N 3.051 123.110 119.914 0.241 0.000 2.588 64 V HA 0.250 4.368 4.120 -0.004 0.000 0.304 64 V C -0.460 175.785 176.094 0.253 0.000 1.042 64 V CA -0.828 61.614 62.300 0.237 0.000 0.877 64 V CB 1.893 33.809 31.823 0.154 0.000 0.996 64 V HN 0.970 nan 8.190 nan 0.000 0.425 65 D N 3.232 123.789 120.400 0.262 0.000 2.343 65 D HA 0.068 4.705 4.640 -0.004 0.000 0.255 65 D C 1.094 177.393 176.300 -0.001 0.000 1.187 65 D CA -0.069 54.016 54.000 0.142 0.000 0.875 65 D CB 2.040 42.951 40.800 0.184 0.000 1.136 65 D HN 0.465 nan 8.370 nan 0.000 0.469 66 V N 2.153 122.021 119.914 -0.076 0.000 3.305 66 V HA -0.096 4.022 4.120 -0.004 0.000 0.269 66 V C 1.806 177.858 176.094 -0.069 0.000 1.157 66 V CA 1.788 64.050 62.300 -0.064 0.000 1.157 66 V CB -1.120 30.663 31.823 -0.067 0.000 0.772 66 V HN 0.681 nan 8.190 nan 0.000 0.498 67 T N -0.838 113.657 114.554 -0.098 0.000 3.043 67 T HA 0.023 4.371 4.350 -0.004 0.000 0.263 67 T C 1.225 175.869 174.700 -0.095 0.000 1.094 67 T CA 1.206 63.252 62.100 -0.090 0.000 1.127 67 T CB -0.424 68.380 68.868 -0.105 0.000 0.905 67 T HN 0.711 nan 8.240 nan 0.000 0.490 68 N N -0.412 118.186 118.700 -0.168 0.000 2.036 68 N HA 0.174 4.912 4.740 -0.004 0.000 0.228 68 N C 0.368 175.681 175.510 -0.330 0.000 1.368 68 N CA 0.284 53.159 53.050 -0.292 0.000 0.846 68 N CB 0.372 38.329 38.487 -0.883 0.000 1.145 68 N HN 0.283 nan 8.380 nan 0.000 0.502 69 V N -0.794 119.022 119.914 -0.163 0.000 4.032 69 V HA -0.270 3.847 4.120 -0.004 0.000 0.231 69 V C -0.892 175.245 176.094 0.071 0.000 0.429 69 V CA 0.975 63.222 62.300 -0.088 0.000 0.934 69 V CB -3.044 28.642 31.823 -0.229 0.000 1.004 69 V HN 0.289 nan 8.190 nan 0.000 1.283 70 Y N -0.022 120.323 120.300 0.074 0.000 2.316 70 Y HA 0.635 5.184 4.550 -0.001 0.000 0.331 70 Y C 0.787 176.784 175.900 0.161 0.000 1.083 70 Y CA -2.132 56.020 58.100 0.087 0.000 1.206 70 Y CB 0.757 39.278 38.460 0.102 0.000 1.195 70 Y HN 0.237 nan 8.280 nan 0.000 0.497 71 I N 4.534 125.322 120.570 0.363 0.000 2.529 71 I HA -0.021 4.146 4.170 -0.004 0.000 0.284 71 I C 0.992 177.423 176.117 0.524 0.000 1.082 71 I CA 0.044 61.577 61.300 0.388 0.000 1.406 71 I CB 0.881 39.110 38.000 0.383 0.000 1.405 71 I HN 0.632 nan 8.210 nan 0.000 0.548 72 M N 3.934 123.799 119.600 0.442 0.000 2.615 72 M HA 0.305 4.783 4.480 -0.004 0.000 0.262 72 M C 0.752 177.265 176.300 0.356 0.000 1.198 72 M CA 0.329 55.918 55.300 0.481 0.000 1.165 72 M CB 0.079 32.896 32.600 0.363 0.000 1.310 72 M HN 0.784 nan 8.290 nan 0.000 0.494 73 G N -0.230 108.659 108.800 0.148 0.000 2.321 73 G HA2 0.445 4.402 3.960 -0.004 0.000 0.296 73 G HA3 0.445 4.402 3.960 -0.004 0.000 0.296 73 G C -2.263 172.635 174.900 -0.004 0.000 1.287 73 G CA -0.613 44.340 45.100 -0.245 0.000 0.846 73 G HN 0.269 nan 8.290 nan 0.000 0.508 74 Y N -2.139 117.971 120.300 -0.317 0.000 2.641 74 Y HA 0.804 5.351 4.550 -0.005 0.000 0.333 74 Y C -1.601 173.855 175.900 -0.740 0.000 1.174 74 Y CA -1.608 56.284 58.100 -0.345 0.000 1.057 74 Y CB 1.496 39.811 38.460 -0.241 0.000 1.322 74 Y HN 0.924 nan 8.280 nan 0.000 0.457 75 L N 2.574 123.204 121.223 -0.987 0.000 2.322 75 L HA 0.992 5.330 4.340 -0.004 0.000 0.281 75 L C -1.000 175.699 176.870 -0.285 0.000 1.014 75 L CA -0.767 53.554 54.840 -0.864 0.000 0.815 75 L CB 1.603 42.880 42.059 -1.303 0.000 1.247 75 L HN 1.016 nan 8.230 nan 0.000 0.421 76 A N 5.126 127.888 122.820 -0.097 0.000 2.410 76 A HA 0.691 5.008 4.320 -0.004 0.000 0.289 76 A C -0.129 177.428 177.584 -0.045 0.000 1.200 76 A CA -0.208 51.814 52.037 -0.026 0.000 0.751 76 A CB 0.550 19.596 19.000 0.076 0.000 1.161 76 A HN 1.183 nan 8.150 nan 0.000 0.459 77 L N 2.153 123.329 121.223 -0.077 0.000 6.079 77 L HA -0.306 4.032 4.340 -0.004 0.000 0.053 77 L C 1.569 178.401 176.870 -0.063 0.000 2.483 77 L CA 3.408 58.215 54.840 -0.053 0.000 1.581 77 L CB -1.250 40.791 42.059 -0.032 0.000 2.843 77 L HN 1.352 nan 8.230 nan 0.000 1.020 78 T N -2.690 111.833 114.554 -0.051 0.000 3.134 78 T HA 0.428 4.776 4.350 -0.004 0.000 0.260 78 T C 0.411 175.046 174.700 -0.109 0.000 1.027 78 T CA 0.561 62.624 62.100 -0.062 0.000 0.913 78 T CB -0.552 68.295 68.868 -0.035 0.000 1.046 78 T HN 0.641 nan 8.240 nan 0.000 0.553 79 T N 2.875 117.338 114.554 -0.152 0.000 2.807 79 T HA 0.604 4.952 4.350 -0.004 0.000 0.279 79 T C -0.117 174.302 174.700 -0.469 0.000 0.993 79 T CA -0.697 61.213 62.100 -0.317 0.000 0.970 79 T CB 1.691 70.335 68.868 -0.374 0.000 0.950 79 T HN 0.459 nan 8.240 nan 0.000 0.441 80 S N 2.408 117.793 115.700 -0.525 0.000 2.578 80 S HA 0.730 5.198 4.470 -0.004 0.000 0.283 80 S C -1.309 172.752 174.600 -0.900 0.000 1.195 80 S CA -0.743 57.108 58.200 -0.582 0.000 1.050 80 S CB 0.579 63.696 63.200 -0.138 0.000 1.012 80 S HN 0.598 nan 8.310 nan 0.000 0.511 81 Y N 0.456 120.196 120.300 -0.934 0.000 2.406 81 Y HA 0.664 5.212 4.550 -0.003 0.000 0.340 81 Y C -0.871 174.413 175.900 -1.026 0.000 0.975 81 Y CA -0.997 56.573 58.100 -0.883 0.000 1.056 81 Y CB 1.536 39.251 38.460 -1.242 0.000 1.210 81 Y HN 0.689 nan 8.280 nan 0.000 0.448 82 F N 1.944 121.758 119.950 -0.226 0.000 2.576 82 F HA 0.538 5.063 4.527 -0.004 0.000 0.313 82 F C -0.535 175.192 175.800 -0.122 0.000 1.078 82 F CA -1.234 56.668 58.000 -0.163 0.000 0.921 82 F CB 1.151 40.113 39.000 -0.064 0.000 1.232 82 F HN 0.244 nan 8.300 nan 0.000 0.459 83 F N 1.055 121.161 119.950 0.260 0.000 2.539 83 F HA -0.004 4.519 4.527 -0.006 0.000 0.340 83 F C 1.175 177.057 175.800 0.136 0.000 1.185 83 F CA -0.055 58.056 58.000 0.184 0.000 1.333 83 F CB 0.285 39.406 39.000 0.201 0.000 1.152 83 F HN 0.431 nan 8.300 nan 0.000 0.602 84 N N 2.387 121.288 118.700 0.335 0.000 2.968 84 N HA 0.124 4.861 4.740 -0.004 0.000 0.271 84 N C -1.224 174.383 175.510 0.161 0.000 1.174 84 N CA -0.045 53.112 53.050 0.179 0.000 1.096 84 N CB -0.272 38.285 38.487 0.116 0.000 1.403 84 N HN 0.757 nan 8.380 nan 0.000 0.522 85 E N 1.313 121.609 120.200 0.160 0.000 2.388 85 E HA 0.267 4.615 4.350 -0.004 0.000 0.280 85 E C -2.704 173.961 176.600 0.108 0.000 1.019 85 E CA -1.564 54.908 56.400 0.120 0.000 0.806 85 E CB 1.254 31.021 29.700 0.113 0.000 1.246 85 E HN -0.009 nan 8.360 nan 0.000 0.443 86 P HA -0.121 nan 4.420 nan 0.000 0.218 86 P C 1.176 178.532 177.300 0.093 0.000 1.149 86 P CA 1.999 65.141 63.100 0.071 0.000 0.817 86 P CB 0.049 31.785 31.700 0.059 0.000 0.785 87 A N 0.006 122.903 122.820 0.129 0.000 1.972 87 A HA -0.058 4.259 4.320 -0.004 0.000 0.219 87 A C 2.272 179.970 177.584 0.189 0.000 1.169 87 A CA 1.932 54.073 52.037 0.174 0.000 0.635 87 A CB -1.363 17.767 19.000 0.216 0.000 0.810 87 A HN 0.217 nan 8.150 nan 0.000 0.446 88 A N -0.183 122.753 122.820 0.194 0.000 1.930 88 A HA -0.043 4.275 4.320 -0.004 0.000 0.215 88 A C 1.793 179.377 177.584 -0.000 0.000 1.176 88 A CA 1.753 53.921 52.037 0.219 0.000 0.632 88 A CB -0.515 18.719 19.000 0.390 0.000 0.819 88 A HN 0.532 nan 8.150 nan 0.000 0.445 89 D N -0.336 120.053 120.400 -0.019 0.000 2.117 89 D HA -0.170 4.468 4.640 -0.004 0.000 0.197 89 D C 1.765 177.967 176.300 -0.163 0.000 0.987 89 D CA 1.351 55.264 54.000 -0.145 0.000 0.829 89 D CB -0.195 40.563 40.800 -0.071 0.000 0.961 89 D HN 0.213 nan 8.370 nan 0.000 0.460 90 L N 0.672 121.880 121.223 -0.025 0.000 2.013 90 L HA -0.098 4.240 4.340 -0.004 0.000 0.212 90 L C 2.233 179.144 176.870 0.068 0.000 1.073 90 L CA 2.334 57.211 54.840 0.062 0.000 0.753 90 L CB -1.151 41.003 42.059 0.158 0.000 0.890 90 L HN 0.118 nan 8.230 nan 0.000 0.432 91 A N -0.952 121.839 122.820 -0.048 0.000 1.940 91 A HA -0.245 4.073 4.320 -0.004 0.000 0.219 91 A C 2.436 179.765 177.584 -0.425 0.000 1.176 91 A CA 2.057 53.851 52.037 -0.406 0.000 0.631 91 A CB -1.198 17.496 19.000 -0.511 0.000 0.814 91 A HN 0.698 nan 8.150 nan 0.000 0.446 92 S N -0.530 114.752 115.700 -0.695 0.000 2.547 92 S HA -0.152 4.316 4.470 -0.004 0.000 0.235 92 S C 1.581 175.892 174.600 -0.481 0.000 0.980 92 S CA 1.121 58.708 58.200 -1.023 0.000 0.941 92 S CB -0.464 61.791 63.200 -1.574 0.000 0.763 92 S HN 0.703 nan 8.310 nan 0.000 0.532 93 Q N -0.889 118.693 119.800 -0.363 0.000 2.435 93 Q HA 0.053 4.391 4.340 -0.004 0.000 0.207 93 Q C 0.728 176.363 176.000 -0.609 0.000 0.956 93 Q CA 0.945 56.478 55.803 -0.449 0.000 0.917 93 Q CB -0.097 28.335 28.738 -0.510 0.000 0.997 93 Q HN 0.817 nan 8.270 nan 0.000 0.497 94 Y N -0.857 119.353 120.300 -0.150 0.000 2.589 94 Y HA 0.108 4.656 4.550 -0.004 0.000 0.271 94 Y C 0.840 176.659 175.900 -0.134 0.000 1.107 94 Y CA -0.473 57.579 58.100 -0.079 0.000 1.273 94 Y CB 0.896 39.396 38.460 0.066 0.000 1.266 94 Y HN -0.141 nan 8.280 nan 0.000 0.504 95 V N -3.921 115.905 119.914 -0.147 0.000 2.715 95 V HA 0.463 4.581 4.120 -0.004 0.000 0.310 95 V C -0.274 175.700 176.094 -0.200 0.000 1.054 95 V CA -1.562 60.516 62.300 -0.371 0.000 0.928 95 V CB 1.340 32.630 31.823 -0.888 0.000 1.007 95 V HN 0.321 nan 8.190 nan 0.000 0.437 96 F N 0.353 120.369 119.950 0.110 0.000 3.057 96 F HA -0.158 4.366 4.527 -0.004 0.000 0.287 96 F C 1.498 177.333 175.800 0.059 0.000 0.834 96 F CA 0.900 58.948 58.000 0.081 0.000 1.147 96 F CB -2.003 37.041 39.000 0.072 0.000 1.245 96 F HN 0.725 nan 8.300 nan 0.000 0.509 97 R N 0.305 120.898 120.500 0.155 0.000 2.237 97 R HA -0.067 4.271 4.340 -0.004 0.000 0.219 97 R C 2.025 178.361 176.300 0.060 0.000 1.080 97 R CA 1.296 57.436 56.100 0.067 0.000 0.995 97 R CB -0.285 30.014 30.300 -0.001 0.000 0.875 97 R HN 0.544 nan 8.270 nan 0.000 0.462 98 S N -0.043 115.708 115.700 0.085 0.000 2.603 98 S HA 0.162 4.629 4.470 -0.004 0.000 0.220 98 S C 0.875 175.498 174.600 0.038 0.000 0.967 98 S CA -0.072 58.161 58.200 0.055 0.000 0.920 98 S CB 0.119 63.355 63.200 0.060 0.000 0.773 98 S HN 0.231 nan 8.310 nan 0.000 0.529 99 A N 1.984 124.831 122.820 0.045 0.000 2.540 99 A HA 0.304 4.621 4.320 -0.004 0.000 0.239 99 A C 1.320 178.887 177.584 -0.028 0.000 1.061 99 A CA -0.339 51.692 52.037 -0.010 0.000 0.758 99 A CB 0.096 19.074 19.000 -0.038 0.000 0.991 99 A HN 0.569 nan 8.150 nan 0.000 0.502 100 R N 0.528 121.000 120.500 -0.046 0.000 2.148 100 R HA -0.056 4.281 4.340 -0.004 0.000 0.227 100 R C 0.421 176.681 176.300 -0.068 0.000 1.103 100 R CA 1.563 57.635 56.100 -0.047 0.000 0.983 100 R CB -0.152 30.124 30.300 -0.040 0.000 0.874 100 R HN 0.868 nan 8.270 nan 0.000 0.451 101 R N -0.212 120.226 120.500 -0.104 0.000 2.680 101 R HA 0.364 4.702 4.340 -0.004 0.000 0.269 101 R C -1.536 174.649 176.300 -0.192 0.000 1.026 101 R CA -1.003 55.017 56.100 -0.133 0.000 0.889 101 R CB 1.380 31.591 30.300 -0.148 0.000 1.241 101 R HN -0.233 nan 8.270 nan 0.000 0.463 102 K N 2.926 123.221 120.400 -0.175 0.000 2.358 102 K HA 0.437 4.754 4.320 -0.004 0.000 0.260 102 K C -1.143 175.313 176.600 -0.239 0.000 0.956 102 K CA -0.626 55.556 56.287 -0.176 0.000 0.834 102 K CB 1.253 33.732 32.500 -0.035 0.000 1.102 102 K HN 0.613 nan 8.250 nan 0.000 0.431 103 I N 3.289 123.613 120.570 -0.410 0.000 2.377 103 I HA 0.166 4.334 4.170 -0.004 0.000 0.293 103 I C -0.114 175.882 176.117 -0.201 0.000 0.987 103 I CA -0.694 60.380 61.300 -0.378 0.000 1.185 103 I CB 2.130 39.744 38.000 -0.644 0.000 1.341 103 I HN 0.562 nan 8.210 nan 0.000 0.455 104 T N 7.245 121.731 114.554 -0.113 0.000 2.743 104 T HA 0.409 4.757 4.350 -0.004 0.000 0.293 104 T C 0.333 174.996 174.700 -0.061 0.000 0.945 104 T CA -0.499 61.585 62.100 -0.027 0.000 1.030 104 T CB 0.306 69.171 68.868 -0.004 0.000 0.912 104 T HN 0.267 nan 8.240 nan 0.000 0.483 105 L N 5.403 126.585 121.223 -0.068 0.000 2.483 105 L HA 0.153 4.491 4.340 -0.004 0.000 0.277 105 L C -1.100 175.605 176.870 -0.275 0.000 1.248 105 L CA -1.292 53.424 54.840 -0.207 0.000 0.825 105 L CB 0.142 41.983 42.059 -0.362 0.000 1.096 105 L HN 0.451 nan 8.230 nan 0.000 0.512 106 P HA 0.121 nan 4.420 nan 0.000 0.249 106 P C -1.443 175.832 177.300 -0.041 0.000 1.583 106 P CA 0.199 63.199 63.100 -0.167 0.000 0.988 106 P CB -0.089 31.610 31.700 -0.002 0.000 1.530 107 Y N -3.097 117.331 120.300 0.215 0.000 2.624 107 Y HA 0.549 5.099 4.550 -0.000 0.000 0.334 107 Y C 0.297 176.348 175.900 0.251 0.000 1.155 107 Y CA -1.808 56.406 58.100 0.190 0.000 1.046 107 Y CB -0.006 38.559 38.460 0.176 0.000 1.316 107 Y HN -0.171 nan 8.280 nan 0.000 0.457 108 S N -0.294 115.595 115.700 0.315 0.000 2.641 108 S HA 0.489 4.957 4.470 -0.004 0.000 0.261 108 S C 1.050 175.527 174.600 -0.204 0.000 1.257 108 S CA -0.124 58.157 58.200 0.135 0.000 0.983 108 S CB 0.823 64.032 63.200 0.015 0.000 0.990 108 S HN 1.398 nan 8.310 nan 0.000 0.572 109 G N -0.046 108.261 108.800 -0.821 0.000 2.985 109 G HA2 0.126 4.084 3.960 -0.004 0.000 0.209 109 G HA3 0.126 4.084 3.960 -0.004 0.000 0.209 109 G C 0.267 174.711 174.900 -0.760 0.000 1.165 109 G CA -0.280 43.832 45.100 -1.647 0.000 0.776 109 G HN 0.920 nan 8.290 nan 0.000 0.541 110 N N -1.832 116.601 118.700 -0.444 0.000 2.493 110 N HA 0.234 4.971 4.740 -0.004 0.000 0.275 110 N C 0.665 176.072 175.510 -0.171 0.000 1.186 110 N CA -0.778 52.062 53.050 -0.349 0.000 0.978 110 N CB 0.856 39.204 38.487 -0.233 0.000 1.184 110 N HN -0.073 nan 8.380 nan 0.000 0.487 111 Y N -0.478 119.743 120.300 -0.131 0.000 2.165 111 Y HA -0.219 4.329 4.550 -0.004 0.000 0.286 111 Y C 2.398 178.251 175.900 -0.079 0.000 1.155 111 Y CA 1.699 59.744 58.100 -0.092 0.000 1.164 111 Y CB -0.547 37.880 38.460 -0.056 0.000 0.978 111 Y HN 0.857 nan 8.280 nan 0.000 0.513 112 E N 0.113 120.377 120.200 0.108 0.000 2.051 112 E HA -0.230 4.117 4.350 -0.004 0.000 0.192 112 E C 2.053 178.661 176.600 0.013 0.000 0.991 112 E CA 1.304 57.730 56.400 0.045 0.000 0.799 112 E CB -0.065 29.654 29.700 0.033 0.000 0.748 112 E HN 0.222 nan 8.360 nan 0.000 0.449 113 R N 0.457 120.955 120.500 -0.003 0.000 2.090 113 R HA 0.018 4.355 4.340 -0.004 0.000 0.228 113 R C 2.595 178.852 176.300 -0.071 0.000 1.110 113 R CA 0.697 56.796 56.100 -0.002 0.000 0.973 113 R CB -0.731 29.591 30.300 0.037 0.000 0.869 113 R HN 0.347 nan 8.270 nan 0.000 0.440 114 L N 0.894 122.050 121.223 -0.112 0.000 2.046 114 L HA -0.184 4.153 4.340 -0.004 0.000 0.208 114 L C 2.569 179.350 176.870 -0.149 0.000 1.077 114 L CA 1.427 56.137 54.840 -0.217 0.000 0.747 114 L CB -0.361 41.639 42.059 -0.098 0.000 0.896 114 L HN 0.207 nan 8.230 nan 0.000 0.432 115 Q N -0.295 119.472 119.800 -0.055 0.000 2.167 115 Q HA -0.170 4.168 4.340 -0.004 0.000 0.202 115 Q C 2.297 178.268 176.000 -0.048 0.000 0.970 115 Q CA 1.263 57.038 55.803 -0.046 0.000 0.855 115 Q CB -0.025 28.697 28.738 -0.027 0.000 0.911 115 Q HN 0.540 nan 8.270 nan 0.000 0.438 116 I N 0.508 121.055 120.570 -0.039 0.000 2.179 116 I HA -0.286 3.881 4.170 -0.004 0.000 0.242 116 I C 2.414 178.514 176.117 -0.027 0.000 1.088 116 I CA 1.017 62.306 61.300 -0.019 0.000 1.357 116 I CB -0.387 37.616 38.000 0.005 0.000 1.051 116 I HN 0.161 nan 8.210 nan 0.000 0.409 117 A N 0.622 123.399 122.820 -0.072 0.000 1.902 117 A HA -0.164 4.154 4.320 -0.004 0.000 0.217 117 A C 2.446 179.985 177.584 -0.075 0.000 1.181 117 A CA 1.924 53.913 52.037 -0.081 0.000 0.623 117 A CB -0.776 18.042 19.000 -0.304 0.000 0.818 117 A HN 0.452 nan 8.150 nan 0.000 0.443 118 A N -2.129 120.628 122.820 -0.104 0.000 2.119 118 A HA 0.372 4.690 4.320 -0.004 0.000 0.216 118 A C 2.008 179.570 177.584 -0.037 0.000 1.152 118 A CA 1.394 53.390 52.037 -0.068 0.000 0.708 118 A CB -0.874 18.082 19.000 -0.072 0.000 0.805 118 A HN 1.934 nan 8.150 nan 0.000 0.460 119 G N -0.702 108.079 108.800 -0.031 0.000 2.159 119 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.256 119 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.256 119 G C 0.062 174.949 174.900 -0.022 0.000 0.977 119 G CA 0.781 45.870 45.100 -0.019 0.000 0.652 119 G HN 1.244 nan 8.290 nan 0.000 0.531 120 K N -0.933 119.449 120.400 -0.030 0.000 2.568 120 K HA 0.678 4.996 4.320 -0.004 0.000 0.273 120 K C -3.420 173.156 176.600 -0.039 0.000 0.951 120 K CA -2.041 54.227 56.287 -0.031 0.000 0.854 120 K CB 2.759 35.241 32.500 -0.030 0.000 1.424 120 K HN 0.016 nan 8.250 nan 0.000 0.427 121 P HA 0.103 nan 4.420 nan 0.000 0.276 121 P C -0.194 177.062 177.300 -0.073 0.000 1.252 121 P CA -0.580 62.485 63.100 -0.058 0.000 0.802 121 P CB 0.868 32.536 31.700 -0.054 0.000 1.035 122 R N 0.606 121.039 120.500 -0.111 0.000 2.307 122 R HA -0.034 4.303 4.340 -0.004 0.000 0.199 122 R C 0.825 177.065 176.300 -0.101 0.000 1.000 122 R CA 0.918 56.947 56.100 -0.119 0.000 1.023 122 R CB -0.588 29.607 30.300 -0.174 0.000 0.908 122 R HN 0.234 nan 8.270 nan 0.000 0.473 123 E N 1.427 121.572 120.200 -0.091 0.000 2.273 123 E HA -0.119 4.229 4.350 -0.004 0.000 0.198 123 E C 0.998 177.568 176.600 -0.050 0.000 1.002 123 E CA 1.276 57.636 56.400 -0.066 0.000 0.828 123 E CB 0.117 29.783 29.700 -0.056 0.000 0.747 123 E HN 0.344 nan 8.360 nan 0.000 0.491 124 K N -0.264 120.107 120.400 -0.049 0.000 2.387 124 K HA 0.240 4.558 4.320 -0.004 0.000 0.203 124 K C -0.129 176.450 176.600 -0.036 0.000 1.030 124 K CA -0.014 56.251 56.287 -0.038 0.000 1.099 124 K CB 0.958 33.438 32.500 -0.033 0.000 0.863 124 K HN 0.133 nan 8.250 nan 0.000 0.529 125 I N 3.226 123.771 120.570 -0.041 0.000 2.330 125 I HA 0.203 4.371 4.170 -0.004 0.000 0.289 125 I C -2.481 173.615 176.117 -0.034 0.000 1.001 125 I CA -2.494 58.785 61.300 -0.035 0.000 1.193 125 I CB 1.402 39.381 38.000 -0.035 0.000 1.345 125 I HN -0.261 nan 8.210 nan 0.000 0.461 126 P HA 0.189 nan 4.420 nan 0.000 0.268 126 P C -0.662 176.619 177.300 -0.031 0.000 1.205 126 P CA 0.053 63.134 63.100 -0.032 0.000 0.771 126 P CB 0.516 32.199 31.700 -0.029 0.000 0.858 127 I N -1.065 119.482 120.570 -0.038 0.000 3.108 127 I HA 0.978 5.146 4.170 -0.004 0.000 0.312 127 I C 0.091 176.171 176.117 -0.062 0.000 1.095 127 I CA -0.969 60.307 61.300 -0.039 0.000 1.000 127 I CB 2.271 40.253 38.000 -0.030 0.000 1.229 127 I HN 0.579 nan 8.210 nan 0.000 0.454 128 G N 1.696 110.450 108.800 -0.077 0.000 2.369 128 G HA2 0.101 4.058 3.960 -0.004 0.000 0.293 128 G HA3 0.101 4.058 3.960 -0.004 0.000 0.293 128 G C -0.318 174.511 174.900 -0.118 0.000 1.301 128 G CA -0.580 44.445 45.100 -0.125 0.000 0.913 128 G HN 0.695 nan 8.290 nan 0.000 0.540 129 L N 0.154 121.287 121.223 -0.150 0.000 2.056 129 L HA 0.038 4.376 4.340 -0.004 0.000 0.207 129 L C -0.315 176.550 176.870 -0.008 0.000 1.078 129 L CA 1.541 56.340 54.840 -0.069 0.000 0.749 129 L CB -0.961 41.060 42.059 -0.063 0.000 0.901 129 L HN 0.352 nan 8.230 nan 0.000 0.433 130 P HA -0.113 nan 4.420 nan 0.000 0.217 130 P C 1.505 178.798 177.300 -0.012 0.000 1.151 130 P CA 1.514 64.608 63.100 -0.010 0.000 0.828 130 P CB 0.047 31.738 31.700 -0.015 0.000 0.788 131 A N -0.585 122.224 122.820 -0.019 0.000 1.972 131 A HA -0.169 4.149 4.320 -0.004 0.000 0.219 131 A C 2.081 179.663 177.584 -0.003 0.000 1.169 131 A CA 1.331 53.358 52.037 -0.016 0.000 0.635 131 A CB -1.595 17.393 19.000 -0.021 0.000 0.810 131 A HN 0.158 nan 8.150 nan 0.000 0.446 132 L N 0.072 121.303 121.223 0.013 0.000 2.093 132 L HA -0.100 4.238 4.340 -0.004 0.000 0.208 132 L C 1.880 178.771 176.870 0.034 0.000 1.085 132 L CA 2.574 57.439 54.840 0.042 0.000 0.755 132 L CB -0.599 41.521 42.059 0.101 0.000 0.904 132 L HN 0.425 nan 8.230 nan 0.000 0.435 133 D N -1.222 119.199 120.400 0.035 0.000 2.104 133 D HA -0.194 4.444 4.640 -0.004 0.000 0.194 133 D C 1.906 178.210 176.300 0.006 0.000 0.994 133 D CA 1.809 55.825 54.000 0.028 0.000 0.830 133 D CB -0.032 40.788 40.800 0.033 0.000 0.959 133 D HN 0.380 nan 8.370 nan 0.000 0.452 134 T N -0.232 114.320 114.554 -0.004 0.000 2.788 134 T HA -0.101 4.246 4.350 -0.004 0.000 0.268 134 T C 1.913 176.596 174.700 -0.028 0.000 1.044 134 T CA 1.539 63.630 62.100 -0.014 0.000 1.139 134 T CB -0.452 68.405 68.868 -0.018 0.000 0.867 134 T HN 0.274 nan 8.240 nan 0.000 0.454 135 A N 1.149 123.950 122.820 -0.032 0.000 1.873 135 A HA 0.026 4.344 4.320 -0.004 0.000 0.215 135 A C 2.275 179.798 177.584 -0.101 0.000 1.186 135 A CA 1.069 53.071 52.037 -0.060 0.000 0.616 135 A CB -0.741 18.231 19.000 -0.045 0.000 0.823 135 A HN 0.500 nan 8.150 nan 0.000 0.442 136 I N -0.051 120.469 120.570 -0.084 0.000 2.163 136 I HA -0.266 3.902 4.170 -0.004 0.000 0.243 136 I C 2.717 178.766 176.117 -0.112 0.000 1.085 136 I CA 1.566 62.795 61.300 -0.118 0.000 1.347 136 I CB -0.309 37.645 38.000 -0.077 0.000 1.044 136 I HN 0.226 nan 8.210 nan 0.000 0.408 137 S N 0.006 115.670 115.700 -0.060 0.000 2.356 137 S HA -0.187 4.280 4.470 -0.004 0.000 0.223 137 S C 2.076 176.654 174.600 -0.038 0.000 1.032 137 S CA 1.977 60.158 58.200 -0.032 0.000 1.005 137 S CB -0.430 62.772 63.200 0.003 0.000 0.867 137 S HN 0.462 nan 8.310 nan 0.000 0.449 138 T N 2.917 117.440 114.554 -0.052 0.000 2.720 138 T HA -0.015 4.333 4.350 -0.004 0.000 0.268 138 T C 1.637 176.279 174.700 -0.098 0.000 1.037 138 T CA 1.054 63.123 62.100 -0.053 0.000 1.144 138 T CB -0.453 68.379 68.868 -0.061 0.000 0.864 138 T HN 0.285 nan 8.240 nan 0.000 0.444 139 L N 0.561 121.673 121.223 -0.186 0.000 2.362 139 L HA 0.049 4.386 4.340 -0.004 0.000 0.219 139 L C 2.199 178.932 176.870 -0.227 0.000 1.134 139 L CA 0.486 55.155 54.840 -0.285 0.000 0.807 139 L CB -0.628 41.078 42.059 -0.587 0.000 0.927 139 L HN 0.273 nan 8.230 nan 0.000 0.447 140 L N -1.169 119.924 121.223 -0.216 0.000 2.191 140 L HA -0.105 4.232 4.340 -0.004 0.000 0.212 140 L C 0.572 177.095 176.870 -0.580 0.000 1.103 140 L CA 0.843 55.470 54.840 -0.356 0.000 0.769 140 L CB -0.337 41.487 42.059 -0.392 0.000 0.908 140 L HN 0.334 nan 8.230 nan 0.000 0.438 141 H N -2.408 116.671 119.070 0.014 0.000 2.667 141 H HA 0.194 4.747 4.556 -0.005 0.000 0.353 141 H C -1.265 174.117 175.328 0.090 0.000 1.072 141 H CA -1.079 55.015 56.048 0.078 0.000 1.214 141 H CB 1.370 31.163 29.762 0.052 0.000 1.600 141 H HN -0.171 nan 8.280 nan 0.000 0.527 142 Y N 2.879 123.275 120.300 0.159 0.000 2.544 142 Y HA 0.171 4.722 4.550 0.000 0.000 0.330 142 Y C -0.195 175.760 175.900 0.092 0.000 1.136 142 Y CA 0.258 58.420 58.100 0.104 0.000 1.417 142 Y CB 0.421 39.039 38.460 0.264 0.000 1.229 142 Y HN 0.548 nan 8.280 nan 0.000 0.532 143 D N 3.634 123.704 120.400 -0.551 0.000 2.591 143 D HA 0.072 4.710 4.640 -0.004 0.000 0.222 143 D C 0.168 176.165 176.300 -0.505 0.000 1.360 143 D CA 0.207 53.895 54.000 -0.520 0.000 0.967 143 D CB 1.272 41.962 40.800 -0.184 0.000 1.456 143 D HN 0.576 nan 8.370 nan 0.000 0.588 144 S N 1.854 117.197 115.700 -0.596 0.000 2.387 144 S HA -0.110 4.358 4.470 -0.004 0.000 0.226 144 S C 1.570 176.248 174.600 0.131 0.000 1.026 144 S CA 1.403 59.529 58.200 -0.124 0.000 0.972 144 S CB -0.157 63.066 63.200 0.038 0.000 0.814 144 S HN 0.422 nan 8.310 nan 0.000 0.477 145 T N 2.540 117.113 114.554 0.032 0.000 2.777 145 T HA 0.179 4.527 4.350 -0.004 0.000 0.266 145 T C 2.223 176.926 174.700 0.006 0.000 1.040 145 T CA 1.273 63.399 62.100 0.042 0.000 1.141 145 T CB -0.747 68.128 68.868 0.012 0.000 0.868 145 T HN 0.615 nan 8.240 nan 0.000 0.444 146 A N 1.478 124.284 122.820 -0.024 0.000 1.898 146 A HA 0.201 4.519 4.320 -0.004 0.000 0.216 146 A C 2.616 180.190 177.584 -0.017 0.000 1.181 146 A CA 1.692 53.712 52.037 -0.028 0.000 0.620 146 A CB -1.028 17.947 19.000 -0.042 0.000 0.819 146 A HN 0.492 nan 8.150 nan 0.000 0.442 147 A N -0.234 122.589 122.820 0.005 0.000 2.019 147 A HA 0.186 4.504 4.320 -0.004 0.000 0.219 147 A C 2.407 180.042 177.584 0.085 0.000 1.164 147 A CA 1.882 53.945 52.037 0.043 0.000 0.644 147 A CB -0.785 18.287 19.000 0.120 0.000 0.805 147 A HN 0.974 nan 8.150 nan 0.000 0.449 148 A N -0.467 122.383 122.820 0.050 0.000 1.898 148 A HA 0.176 4.494 4.320 -0.004 0.000 0.216 148 A C 2.378 179.928 177.584 -0.056 0.000 1.181 148 A CA 1.752 53.710 52.037 -0.131 0.000 0.620 148 A CB -1.253 17.514 19.000 -0.388 0.000 0.819 148 A HN 0.670 nan 8.150 nan 0.000 0.442 149 G N -0.541 108.235 108.800 -0.040 0.000 2.408 149 G HA2 0.057 4.015 3.960 -0.004 0.000 0.217 149 G HA3 0.057 4.015 3.960 -0.004 0.000 0.217 149 G C 1.725 176.619 174.900 -0.009 0.000 1.150 149 G CA 1.315 46.400 45.100 -0.024 0.000 0.776 149 G HN 0.754 nan 8.290 nan 0.000 0.542 150 A N 0.656 123.465 122.820 -0.018 0.000 1.908 150 A HA 0.051 4.369 4.320 -0.004 0.000 0.218 150 A C 2.419 179.994 177.584 -0.016 0.000 1.181 150 A CA 1.335 53.351 52.037 -0.035 0.000 0.627 150 A CB -0.415 18.537 19.000 -0.080 0.000 0.818 150 A HN 0.357 nan 8.150 nan 0.000 0.445 151 L N -0.785 120.450 121.223 0.020 0.000 2.093 151 L HA -0.122 4.216 4.340 -0.004 0.000 0.208 151 L C 2.500 179.446 176.870 0.126 0.000 1.085 151 L CA 0.736 55.631 54.840 0.092 0.000 0.755 151 L CB -0.443 41.765 42.059 0.248 0.000 0.904 151 L HN 0.361 nan 8.230 nan 0.000 0.435 152 L N -1.021 120.265 121.223 0.105 0.000 2.079 152 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 152 L C 2.476 179.413 176.870 0.112 0.000 1.081 152 L CA 0.911 55.835 54.840 0.140 0.000 0.752 152 L CB -0.479 41.624 42.059 0.074 0.000 0.896 152 L HN 0.080 nan 8.230 nan 0.000 0.433 153 V N -0.254 119.696 119.914 0.060 0.000 2.307 153 V HA -0.273 3.845 4.120 -0.004 0.000 0.245 153 V C 2.331 178.469 176.094 0.073 0.000 1.045 153 V CA 1.592 63.921 62.300 0.048 0.000 1.024 153 V CB -0.372 31.462 31.823 0.018 0.000 0.651 153 V HN 0.336 nan 8.190 nan 0.000 0.449 154 L N 0.094 121.357 121.223 0.067 0.000 2.012 154 L HA -0.158 4.180 4.340 -0.004 0.000 0.210 154 L C 2.187 179.133 176.870 0.127 0.000 1.073 154 L CA 1.972 56.862 54.840 0.082 0.000 0.748 154 L CB -0.469 41.605 42.059 0.026 0.000 0.891 154 L HN 0.218 nan 8.230 nan 0.000 0.431 155 I N -0.751 119.904 120.570 0.142 0.000 2.226 155 I HA -0.325 3.843 4.170 -0.004 0.000 0.245 155 I C 2.525 178.737 176.117 0.159 0.000 1.100 155 I CA 1.526 62.916 61.300 0.149 0.000 1.374 155 I CB -0.345 37.738 38.000 0.138 0.000 1.057 155 I HN 0.426 nan 8.210 nan 0.000 0.413 156 Q N -0.154 119.751 119.800 0.175 0.000 2.123 156 Q HA -0.145 4.193 4.340 -0.004 0.000 0.199 156 Q C 2.105 178.185 176.000 0.132 0.000 0.966 156 Q CA 1.983 57.878 55.803 0.153 0.000 0.845 156 Q CB -0.176 28.628 28.738 0.111 0.000 0.907 156 Q HN 0.609 nan 8.270 nan 0.000 0.439 157 T N -2.847 111.792 114.554 0.140 0.000 3.100 157 T HA 0.022 4.369 4.350 -0.004 0.000 0.253 157 T C 1.608 176.476 174.700 0.280 0.000 1.118 157 T CA 0.984 63.196 62.100 0.186 0.000 1.058 157 T CB 0.106 69.062 68.868 0.146 0.000 0.953 157 T HN 0.363 nan 8.240 nan 0.000 0.515 158 T N -1.109 113.564 114.554 0.198 0.000 3.330 158 T HA 0.548 4.895 4.350 -0.004 0.000 0.240 158 T C 2.295 176.993 174.700 -0.003 0.000 0.988 158 T CA 0.475 62.671 62.100 0.160 0.000 1.253 158 T CB -0.707 68.318 68.868 0.261 0.000 1.163 158 T HN 0.217 nan 8.240 nan 0.000 0.382 159 A N 2.052 124.884 122.820 0.020 0.000 1.858 159 A HA -0.066 4.251 4.320 -0.004 0.000 0.216 159 A C 2.369 179.886 177.584 -0.110 0.000 1.190 159 A CA 1.687 53.685 52.037 -0.064 0.000 0.617 159 A CB -0.761 18.224 19.000 -0.025 0.000 0.827 159 A HN 0.559 nan 8.150 nan 0.000 0.443 160 E N -0.104 120.095 120.200 -0.002 0.000 2.106 160 E HA -0.078 4.270 4.350 -0.004 0.000 0.192 160 E C 2.302 178.957 176.600 0.091 0.000 0.984 160 E CA 1.137 57.571 56.400 0.057 0.000 0.806 160 E CB -0.583 29.216 29.700 0.164 0.000 0.750 160 E HN 0.576 nan 8.360 nan 0.000 0.458 161 A N 1.592 124.449 122.820 0.062 0.000 1.930 161 A HA -0.041 4.276 4.320 -0.004 0.000 0.217 161 A C 2.420 179.960 177.584 -0.073 0.000 1.175 161 A CA 1.772 53.838 52.037 0.048 0.000 0.627 161 A CB -0.456 18.600 19.000 0.093 0.000 0.815 161 A HN 0.256 nan 8.150 nan 0.000 0.443 162 A N 0.001 122.722 122.820 -0.166 0.000 1.902 162 A HA -0.158 4.160 4.320 -0.004 0.000 0.217 162 A C 2.233 179.672 177.584 -0.241 0.000 1.181 162 A CA 1.520 53.416 52.037 -0.235 0.000 0.623 162 A CB -0.423 18.418 19.000 -0.264 0.000 0.818 162 A HN 0.556 nan 8.150 nan 0.000 0.443 163 R N -2.318 117.987 120.500 -0.326 0.000 2.115 163 R HA 0.051 4.389 4.340 -0.004 0.000 0.230 163 R C -0.682 175.238 176.300 -0.634 0.000 1.111 163 R CA 0.676 56.420 56.100 -0.594 0.000 0.976 163 R CB -0.059 29.594 30.300 -1.078 0.000 0.870 163 R HN 0.461 nan 8.270 nan 0.000 0.445 164 F N -0.071 119.860 119.950 -0.031 0.000 2.539 164 F HA 0.271 4.796 4.527 -0.003 0.000 0.328 164 F C 0.912 176.745 175.800 0.055 0.000 1.148 164 F CA -1.143 56.890 58.000 0.055 0.000 0.940 164 F CB 1.708 40.770 39.000 0.104 0.000 1.194 164 F HN -0.318 nan 8.300 nan 0.000 0.438 165 K N 2.242 122.779 120.400 0.229 0.000 2.152 165 K HA -0.258 4.060 4.320 -0.004 0.000 0.206 165 K C 1.757 178.467 176.600 0.182 0.000 1.048 165 K CA 1.810 58.189 56.287 0.152 0.000 0.933 165 K CB -0.144 32.428 32.500 0.119 0.000 0.721 165 K HN 0.757 nan 8.250 nan 0.000 0.447 166 Y N 1.286 121.668 120.300 0.136 0.000 2.181 166 Y HA -0.180 4.366 4.550 -0.005 0.000 0.288 166 Y C 1.720 177.661 175.900 0.068 0.000 1.146 166 Y CA 1.655 59.801 58.100 0.078 0.000 1.164 166 Y CB -0.066 38.421 38.460 0.045 0.000 0.982 166 Y HN 0.013 nan 8.280 nan 0.000 0.515 167 I N 0.160 120.826 120.570 0.160 0.000 2.353 167 I HA -0.241 3.926 4.170 -0.004 0.000 0.248 167 I C 2.498 178.629 176.117 0.023 0.000 1.119 167 I CA 1.638 62.966 61.300 0.048 0.000 1.417 167 I CB -0.536 37.568 38.000 0.173 0.000 1.078 167 I HN 0.323 nan 8.210 nan 0.000 0.421 168 E N 1.315 121.564 120.200 0.080 0.000 2.070 168 E HA -0.314 4.034 4.350 -0.004 0.000 0.197 168 E C 2.154 178.807 176.600 0.087 0.000 1.004 168 E CA 1.709 58.185 56.400 0.126 0.000 0.805 168 E CB -0.046 29.678 29.700 0.040 0.000 0.744 168 E HN 0.543 nan 8.360 nan 0.000 0.451 169 Q N -0.267 119.520 119.800 -0.022 0.000 2.124 169 Q HA -0.178 4.159 4.340 -0.004 0.000 0.202 169 Q C 2.417 178.320 176.000 -0.161 0.000 0.977 169 Q CA 1.265 57.020 55.803 -0.079 0.000 0.850 169 Q CB -0.043 28.635 28.738 -0.101 0.000 0.901 169 Q HN 0.368 nan 8.270 nan 0.000 0.429 170 Q N 0.064 119.700 119.800 -0.273 0.000 2.084 170 Q HA -0.163 4.174 4.340 -0.004 0.000 0.202 170 Q C 2.112 178.006 176.000 -0.176 0.000 0.978 170 Q CA 0.990 56.626 55.803 -0.279 0.000 0.844 170 Q CB 0.023 28.560 28.738 -0.334 0.000 0.898 170 Q HN 0.407 nan 8.270 nan 0.000 0.426 171 I N 0.866 121.351 120.570 -0.142 0.000 2.315 171 I HA -0.221 3.946 4.170 -0.004 0.000 0.248 171 I C 2.241 178.179 176.117 -0.298 0.000 1.117 171 I CA 1.256 62.419 61.300 -0.228 0.000 1.404 171 I CB -1.133 36.690 38.000 -0.295 0.000 1.071 171 I HN 0.255 nan 8.210 nan 0.000 0.419 172 Q N 0.518 120.214 119.800 -0.174 0.000 2.170 172 Q HA -0.208 4.130 4.340 -0.004 0.000 0.203 172 Q C 1.990 177.887 176.000 -0.171 0.000 0.976 172 Q CA 1.332 57.049 55.803 -0.143 0.000 0.858 172 Q CB -0.093 28.644 28.738 -0.001 0.000 0.907 172 Q HN 0.559 nan 8.270 nan 0.000 0.433 173 E N 0.266 120.380 120.200 -0.143 0.000 2.268 173 E HA -0.126 4.222 4.350 -0.004 0.000 0.195 173 E C 0.714 177.230 176.600 -0.140 0.000 0.995 173 E CA 0.551 56.879 56.400 -0.120 0.000 0.836 173 E CB 0.146 29.783 29.700 -0.105 0.000 0.763 173 E HN 0.167 nan 8.360 nan 0.000 0.491 174 R N -0.172 120.219 120.500 -0.181 0.000 2.831 174 R HA 0.270 4.608 4.340 -0.004 0.000 0.337 174 R C 1.080 177.230 176.300 -0.250 0.000 1.200 174 R CA -0.077 55.920 56.100 -0.172 0.000 1.088 174 R CB 0.696 30.910 30.300 -0.143 0.000 1.397 174 R HN 0.019 nan 8.270 nan 0.000 0.581 175 A N 0.003 122.587 122.820 -0.394 0.000 1.968 175 A HA -0.107 4.211 4.320 -0.004 0.000 0.217 175 A C 0.714 177.952 177.584 -0.578 0.000 1.169 175 A CA 1.151 52.819 52.037 -0.614 0.000 0.638 175 A CB -0.025 18.346 19.000 -1.048 0.000 0.812 175 A HN 0.380 nan 8.150 nan 0.000 0.446 176 Y N -1.860 118.421 120.300 -0.031 0.000 2.626 176 Y HA 0.432 4.979 4.550 -0.004 0.000 0.248 176 Y C 0.503 176.381 175.900 -0.037 0.000 1.147 176 Y CA -0.504 57.579 58.100 -0.029 0.000 1.219 176 Y CB 0.439 38.888 38.460 -0.020 0.000 1.279 176 Y HN 0.253 nan 8.280 nan 0.000 0.541 177 R N 0.992 121.514 120.500 0.038 0.000 2.585 177 R HA 0.232 4.570 4.340 -0.004 0.000 0.288 177 R C -1.775 174.509 176.300 -0.027 0.000 1.194 177 R CA -0.403 55.706 56.100 0.014 0.000 1.006 177 R CB 0.908 31.222 30.300 0.023 0.000 1.229 177 R HN -0.056 nan 8.270 nan 0.000 0.412 178 D N 2.446 122.829 120.400 -0.028 0.000 2.357 178 D HA 0.149 4.787 4.640 -0.004 0.000 0.242 178 D C -0.340 175.938 176.300 -0.037 0.000 1.153 178 D CA 0.415 54.390 54.000 -0.042 0.000 0.918 178 D CB 1.410 42.189 40.800 -0.035 0.000 1.181 178 D HN 0.518 nan 8.370 nan 0.000 0.435 179 E N 0.014 120.189 120.200 -0.043 0.000 2.372 179 E HA 0.318 4.666 4.350 -0.004 0.000 0.279 179 E C -0.831 175.747 176.600 -0.038 0.000 0.946 179 E CA -0.886 55.493 56.400 -0.036 0.000 0.769 179 E CB 1.814 31.492 29.700 -0.036 0.000 1.230 179 E HN 0.202 nan 8.360 nan 0.000 0.442 180 V N 1.038 120.933 119.914 -0.032 0.000 3.032 180 V HA 0.283 4.401 4.120 -0.004 0.000 0.307 180 V C -2.170 173.904 176.094 -0.033 0.000 1.097 180 V CA -1.086 61.194 62.300 -0.034 0.000 1.191 180 V CB -0.255 31.548 31.823 -0.032 0.000 0.964 180 V HN 0.591 nan 8.190 nan 0.000 0.494 181 P HA 0.150 nan 4.420 nan 0.000 0.269 181 P C 0.085 177.379 177.300 -0.010 0.000 1.209 181 P CA 0.084 63.167 63.100 -0.027 0.000 0.776 181 P CB 0.540 32.218 31.700 -0.037 0.000 0.876 182 S N 0.998 116.712 115.700 0.022 0.000 2.589 182 S HA 0.066 4.534 4.470 -0.004 0.000 0.265 182 S C 1.486 176.101 174.600 0.025 0.000 1.342 182 S CA -0.223 58.004 58.200 0.045 0.000 1.005 182 S CB 0.003 63.279 63.200 0.127 0.000 0.909 182 S HN 0.393 nan 8.310 nan 0.000 0.555 183 S N 1.263 116.966 115.700 0.005 0.000 2.399 183 S HA -0.069 4.399 4.470 -0.004 0.000 0.231 183 S C 2.217 176.793 174.600 -0.040 0.000 1.022 183 S CA 1.065 59.251 58.200 -0.023 0.000 0.983 183 S CB -1.003 62.181 63.200 -0.027 0.000 0.803 183 S HN 0.878 nan 8.310 nan 0.000 0.480 184 A N 1.037 123.836 122.820 -0.035 0.000 1.902 184 A HA -0.117 4.201 4.320 -0.004 0.000 0.217 184 A C 2.323 179.842 177.584 -0.109 0.000 1.181 184 A CA 2.087 54.041 52.037 -0.139 0.000 0.623 184 A CB -1.371 17.449 19.000 -0.300 0.000 0.818 184 A HN 0.461 nan 8.150 nan 0.000 0.443 185 T N 0.625 115.237 114.554 0.095 0.000 2.652 185 T HA -0.148 4.200 4.350 -0.004 0.000 0.267 185 T C 1.805 176.476 174.700 -0.048 0.000 1.039 185 T CA 1.594 63.747 62.100 0.088 0.000 1.153 185 T CB -0.351 68.587 68.868 0.115 0.000 0.863 185 T HN 0.331 nan 8.240 nan 0.000 0.428 186 I N 1.227 121.764 120.570 -0.055 0.000 2.208 186 I HA -0.157 4.010 4.170 -0.004 0.000 0.245 186 I C 2.742 178.809 176.117 -0.083 0.000 1.097 186 I CA 1.232 62.478 61.300 -0.090 0.000 1.363 186 I CB -1.390 36.555 38.000 -0.092 0.000 1.051 186 I HN 0.275 nan 8.210 nan 0.000 0.413 187 S N 0.973 116.618 115.700 -0.091 0.000 2.356 187 S HA -0.135 4.333 4.470 -0.004 0.000 0.223 187 S C 2.156 176.687 174.600 -0.115 0.000 1.032 187 S CA 1.174 59.321 58.200 -0.087 0.000 1.005 187 S CB -0.218 62.922 63.200 -0.100 0.000 0.867 187 S HN 0.361 nan 8.310 nan 0.000 0.449 188 L N 1.000 122.075 121.223 -0.247 0.000 2.017 188 L HA -0.128 4.210 4.340 -0.004 0.000 0.208 188 L C 2.710 179.414 176.870 -0.277 0.000 1.073 188 L CA 1.816 56.342 54.840 -0.523 0.000 0.745 188 L CB -0.740 40.666 42.059 -1.088 0.000 0.894 188 L HN 0.394 nan 8.230 nan 0.000 0.432 189 E N 0.133 120.273 120.200 -0.100 0.000 2.070 189 E HA -0.231 4.116 4.350 -0.004 0.000 0.197 189 E C 1.860 178.621 176.600 0.269 0.000 1.004 189 E CA 1.420 57.927 56.400 0.178 0.000 0.805 189 E CB -0.193 29.606 29.700 0.165 0.000 0.744 189 E HN 0.424 nan 8.360 nan 0.000 0.451 190 N N -0.071 118.720 118.700 0.151 0.000 2.453 190 N HA -0.028 4.710 4.740 -0.004 0.000 0.183 190 N C 0.991 176.608 175.510 0.178 0.000 1.041 190 N CA 0.645 53.790 53.050 0.159 0.000 0.900 190 N CB 0.216 38.745 38.487 0.071 0.000 0.961 190 N HN -0.051 nan 8.380 nan 0.000 0.443 191 S N -0.974 114.841 115.700 0.192 0.000 2.539 191 S HA 0.056 4.523 4.470 -0.004 0.000 0.221 191 S C 1.118 175.916 174.600 0.330 0.000 0.987 191 S CA -0.682 57.635 58.200 0.196 0.000 0.929 191 S CB 0.242 63.515 63.200 0.122 0.000 0.832 191 S HN 0.471 nan 8.310 nan 0.000 0.492 192 W N 2.486 123.945 121.300 0.265 0.000 2.381 192 W HA -0.071 4.586 4.660 -0.004 0.000 0.301 192 W C 2.436 179.041 176.519 0.144 0.000 1.205 192 W CA 1.341 58.879 57.345 0.322 0.000 1.285 192 W CB -0.652 29.013 29.460 0.342 0.000 1.133 192 W HN 0.264 nan 8.180 nan 0.000 0.521 193 S N -0.206 115.552 115.700 0.096 0.000 2.355 193 S HA -0.091 4.377 4.470 -0.004 0.000 0.222 193 S C 2.107 176.601 174.600 -0.175 0.000 1.031 193 S CA 1.890 59.987 58.200 -0.171 0.000 0.993 193 S CB -1.165 62.040 63.200 0.009 0.000 0.859 193 S HN 0.366 nan 8.310 nan 0.000 0.453 194 G N 1.550 110.313 108.800 -0.061 0.000 2.446 194 G HA2 -0.129 3.828 3.960 -0.004 0.000 0.217 194 G HA3 -0.129 3.828 3.960 -0.004 0.000 0.217 194 G C 1.436 176.235 174.900 -0.168 0.000 1.168 194 G CA 0.958 46.005 45.100 -0.088 0.000 0.771 194 G HN 0.514 nan 8.290 nan 0.000 0.551 195 L N 0.578 121.743 121.223 -0.097 0.000 2.056 195 L HA -0.069 4.269 4.340 -0.004 0.000 0.207 195 L C 3.220 179.939 176.870 -0.252 0.000 1.078 195 L CA 1.162 55.927 54.840 -0.126 0.000 0.749 195 L CB -0.370 41.761 42.059 0.120 0.000 0.901 195 L HN 0.173 nan 8.230 nan 0.000 0.433 196 S N -0.359 115.148 115.700 -0.322 0.000 2.368 196 S HA -0.240 4.227 4.470 -0.004 0.000 0.225 196 S C 1.974 176.387 174.600 -0.311 0.000 1.030 196 S CA 1.553 59.517 58.200 -0.394 0.000 0.999 196 S CB -0.162 62.624 63.200 -0.691 0.000 0.844 196 S HN 0.322 nan 8.310 nan 0.000 0.459 197 K N 0.665 120.884 120.400 -0.302 0.000 2.025 197 K HA -0.103 4.215 4.320 -0.004 0.000 0.207 197 K C 2.169 178.598 176.600 -0.286 0.000 1.049 197 K CA 1.102 57.242 56.287 -0.246 0.000 0.933 197 K CB -0.055 32.324 32.500 -0.201 0.000 0.714 197 K HN 0.162 nan 8.250 nan 0.000 0.438 198 Q N 0.606 120.131 119.800 -0.458 0.000 2.123 198 Q HA -0.071 4.267 4.340 -0.004 0.000 0.199 198 Q C 2.198 177.814 176.000 -0.640 0.000 0.966 198 Q CA 1.163 56.529 55.803 -0.728 0.000 0.845 198 Q CB -0.152 27.726 28.738 -1.433 0.000 0.907 198 Q HN 0.436 nan 8.270 nan 0.000 0.439 199 I N 0.841 121.113 120.570 -0.496 0.000 2.208 199 I HA -0.335 3.832 4.170 -0.004 0.000 0.245 199 I C 2.369 178.516 176.117 0.050 0.000 1.097 199 I CA 1.355 62.600 61.300 -0.092 0.000 1.363 199 I CB -0.238 37.760 38.000 -0.004 0.000 1.051 199 I HN 0.244 nan 8.210 nan 0.000 0.413 200 Q N 0.342 120.116 119.800 -0.043 0.000 2.119 200 Q HA -0.109 4.228 4.340 -0.004 0.000 0.201 200 Q C 2.341 178.347 176.000 0.009 0.000 0.972 200 Q CA 1.195 56.993 55.803 -0.007 0.000 0.847 200 Q CB -0.047 28.651 28.738 -0.067 0.000 0.903 200 Q HN 0.531 nan 8.270 nan 0.000 0.433 201 L N -0.084 121.115 121.223 -0.040 0.000 2.291 201 L HA -0.072 4.266 4.340 -0.004 0.000 0.214 201 L C 2.275 179.181 176.870 0.060 0.000 1.120 201 L CA 0.518 55.352 54.840 -0.010 0.000 0.799 201 L CB -0.417 41.614 42.059 -0.047 0.000 0.925 201 L HN 0.197 nan 8.230 nan 0.000 0.446 202 A N -0.918 121.971 122.820 0.116 0.000 2.066 202 A HA -0.099 4.219 4.320 -0.004 0.000 0.218 202 A C 1.230 178.980 177.584 0.276 0.000 1.157 202 A CA 0.494 52.655 52.037 0.206 0.000 0.670 202 A CB -0.254 18.884 19.000 0.229 0.000 0.804 202 A HN 0.382 nan 8.150 nan 0.000 0.453 203 Q N -1.068 118.901 119.800 0.281 0.000 2.293 203 Q HA 0.392 4.730 4.340 -0.004 0.000 0.263 203 Q C 0.968 177.017 176.000 0.082 0.000 1.002 203 Q CA 0.538 56.433 55.803 0.153 0.000 0.910 203 Q CB 0.508 29.260 28.738 0.024 0.000 1.185 203 Q HN 0.689 nan 8.270 nan 0.000 0.401 204 G N 3.542 112.383 108.800 0.068 0.000 2.232 204 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.226 204 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.226 204 G C 0.357 175.290 174.900 0.056 0.000 0.996 204 G CA 0.098 45.225 45.100 0.046 0.000 0.626 204 G HN 0.683 nan 8.290 nan 0.000 0.509 205 N N 0.613 119.363 118.700 0.083 0.000 2.466 205 N HA 0.101 4.838 4.740 -0.004 0.000 0.272 205 N C 0.558 176.117 175.510 0.082 0.000 1.455 205 N CA 0.211 53.305 53.050 0.074 0.000 0.875 205 N CB -0.166 38.366 38.487 0.075 0.000 1.372 205 N HN 0.170 nan 8.380 nan 0.000 0.492 206 N N 0.754 119.510 118.700 0.092 0.000 2.735 206 N HA -0.193 4.545 4.740 -0.004 0.000 0.248 206 N C 0.810 176.374 175.510 0.090 0.000 1.083 206 N CA 1.432 54.534 53.050 0.087 0.000 0.703 206 N CB -1.501 37.016 38.487 0.050 0.000 1.005 206 N HN 0.725 nan 8.380 nan 0.000 0.550 207 G N -2.649 106.237 108.800 0.143 0.000 2.179 207 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.260 207 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.260 207 G C 0.034 174.920 174.900 -0.023 0.000 0.977 207 G CA 0.365 45.474 45.100 0.016 0.000 0.641 207 G HN 0.458 nan 8.290 nan 0.000 0.533 208 V N 2.396 122.340 119.914 0.050 0.000 2.439 208 V HA 0.597 4.714 4.120 -0.004 0.000 0.282 208 V C 0.673 176.897 176.094 0.216 0.000 1.039 208 V CA -1.103 61.225 62.300 0.048 0.000 0.913 208 V CB 1.023 32.861 31.823 0.025 0.000 0.983 208 V HN 0.168 nan 8.190 nan 0.000 0.460 209 F N 4.852 124.777 119.950 -0.042 0.000 2.572 209 F HA 0.229 4.753 4.527 -0.004 0.000 0.370 209 F C 1.747 177.537 175.800 -0.018 0.000 1.103 209 F CA -0.302 57.680 58.000 -0.030 0.000 1.286 209 F CB 0.276 39.257 39.000 -0.033 0.000 1.105 209 F HN 0.501 nan 8.300 nan 0.000 0.583 210 R N 0.965 121.549 120.500 0.140 0.000 2.120 210 R HA -0.038 4.299 4.340 -0.004 0.000 0.234 210 R C 0.202 176.547 176.300 0.074 0.000 1.123 210 R CA 0.959 57.102 56.100 0.073 0.000 0.975 210 R CB -0.458 29.857 30.300 0.024 0.000 0.866 210 R HN 0.497 nan 8.270 nan 0.000 0.446 211 T N 1.845 116.452 114.554 0.089 0.000 2.991 211 T HA 0.336 4.683 4.350 -0.004 0.000 0.303 211 T C -2.720 172.077 174.700 0.163 0.000 1.015 211 T CA -1.373 60.776 62.100 0.082 0.000 1.007 211 T CB 2.907 71.791 68.868 0.027 0.000 1.034 211 T HN -0.162 nan 8.240 nan 0.000 0.446 212 P HA 0.303 nan 4.420 nan 0.000 0.271 212 P C -0.516 176.893 177.300 0.180 0.000 1.218 212 P CA -0.166 63.059 63.100 0.208 0.000 0.780 212 P CB 0.444 32.199 31.700 0.092 0.000 0.901 213 T N 2.176 116.877 114.554 0.244 0.000 2.794 213 T HA 0.335 4.683 4.350 -0.004 0.000 0.280 213 T C -0.209 174.552 174.700 0.101 0.000 0.987 213 T CA -0.394 61.800 62.100 0.157 0.000 0.993 213 T CB 0.631 69.622 68.868 0.205 0.000 0.939 213 T HN -0.023 nan 8.240 nan 0.000 0.449 214 V N 5.588 125.537 119.914 0.058 0.000 2.407 214 V HA 0.483 4.601 4.120 -0.004 0.000 0.278 214 V C -0.099 176.003 176.094 0.014 0.000 1.037 214 V CA -0.524 61.793 62.300 0.027 0.000 0.900 214 V CB 0.870 32.702 31.823 0.015 0.000 0.983 214 V HN 0.682 nan 8.190 nan 0.000 0.459 215 L N 4.747 125.966 121.223 -0.007 0.000 2.323 215 L HA 0.661 4.999 4.340 -0.004 0.000 0.265 215 L C -0.605 176.230 176.870 -0.058 0.000 1.012 215 L CA -1.072 53.745 54.840 -0.039 0.000 0.820 215 L CB 2.359 44.385 42.059 -0.056 0.000 1.334 215 L HN 0.282 nan 8.230 nan 0.000 0.427 216 V N 0.716 120.582 119.914 -0.080 0.000 2.509 216 V HA 0.182 4.300 4.120 -0.004 0.000 0.284 216 V C -0.303 175.717 176.094 -0.123 0.000 1.047 216 V CA -0.615 61.635 62.300 -0.083 0.000 0.952 216 V CB 1.444 33.224 31.823 -0.072 0.000 0.988 216 V HN 0.846 nan 8.190 nan 0.000 0.469 217 D N 2.880 123.216 120.400 -0.106 0.000 2.506 217 D HA 0.160 4.798 4.640 -0.004 0.000 0.272 217 D C 1.360 177.585 176.300 -0.125 0.000 1.214 217 D CA 0.020 53.938 54.000 -0.137 0.000 1.067 217 D CB 0.605 41.349 40.800 -0.094 0.000 1.117 217 D HN 0.438 nan 8.370 nan 0.000 0.578 218 S N -1.949 113.679 115.700 -0.120 0.000 2.469 218 S HA -0.007 4.461 4.470 -0.004 0.000 0.238 218 S C 1.759 176.362 174.600 0.004 0.000 0.998 218 S CA 0.614 58.795 58.200 -0.031 0.000 0.957 218 S CB -0.879 62.343 63.200 0.037 0.000 0.764 218 S HN 0.701 nan 8.310 nan 0.000 0.514 219 G N -0.312 108.478 108.800 -0.016 0.000 3.126 219 G HA2 0.470 4.428 3.960 -0.004 0.000 0.224 219 G HA3 0.470 4.428 3.960 -0.004 0.000 0.224 219 G C 0.981 175.873 174.900 -0.013 0.000 1.142 219 G CA -0.020 45.075 45.100 -0.008 0.000 0.759 219 G HN 1.303 nan 8.290 nan 0.000 0.550 220 G N -0.076 108.710 108.800 -0.023 0.000 2.175 220 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.244 220 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.244 220 G C 0.132 175.015 174.900 -0.028 0.000 0.982 220 G CA -0.141 44.945 45.100 -0.024 0.000 0.641 220 G HN 0.420 nan 8.290 nan 0.000 0.527 221 N N 0.504 119.185 118.700 -0.031 0.000 2.499 221 N HA 0.436 5.173 4.740 -0.004 0.000 0.281 221 N C 0.349 175.837 175.510 -0.037 0.000 1.098 221 N CA -0.303 52.729 53.050 -0.030 0.000 0.979 221 N CB 0.928 39.399 38.487 -0.027 0.000 1.121 221 N HN 0.308 nan 8.380 nan 0.000 0.466 222 R N 0.707 121.188 120.500 -0.030 0.000 2.347 222 R HA 0.276 4.614 4.340 -0.004 0.000 0.304 222 R C -0.138 176.145 176.300 -0.029 0.000 1.072 222 R CA -0.327 55.756 56.100 -0.030 0.000 0.980 222 R CB 0.406 30.693 30.300 -0.022 0.000 0.986 222 R HN 0.421 nan 8.270 nan 0.000 0.448 223 V N 0.307 120.202 119.914 -0.032 0.000 2.962 223 V HA 0.468 4.586 4.120 -0.004 0.000 0.313 223 V C -0.787 175.293 176.094 -0.023 0.000 1.099 223 V CA -1.070 61.211 62.300 -0.031 0.000 0.971 223 V CB 2.107 33.905 31.823 -0.042 0.000 1.028 223 V HN 0.675 nan 8.190 nan 0.000 0.430 224 Q N 2.444 122.229 119.800 -0.025 0.000 2.290 224 Q HA 0.584 4.921 4.340 -0.004 0.000 0.259 224 Q C -1.161 174.815 176.000 -0.040 0.000 0.941 224 Q CA -0.751 55.042 55.803 -0.016 0.000 0.912 224 Q CB 1.663 30.390 28.738 -0.017 0.000 1.244 224 Q HN 0.747 nan 8.270 nan 0.000 0.441 225 I N 3.417 123.977 120.570 -0.017 0.000 2.321 225 I HA 0.159 4.326 4.170 -0.004 0.000 0.291 225 I C 1.062 177.033 176.117 -0.243 0.000 0.998 225 I CA -0.039 61.199 61.300 -0.104 0.000 1.227 225 I CB 1.010 39.028 38.000 0.029 0.000 1.368 225 I HN 0.785 nan 8.210 nan 0.000 0.466 226 T N 1.617 115.881 114.554 -0.483 0.000 2.975 226 T HA 0.220 4.568 4.350 -0.004 0.000 0.261 226 T C 0.280 174.466 174.700 -0.857 0.000 0.984 226 T CA -0.175 61.633 62.100 -0.487 0.000 0.911 226 T CB 0.095 68.834 68.868 -0.216 0.000 1.127 226 T HN 0.646 nan 8.240 nan 0.000 0.514 227 N N -0.340 117.725 118.700 -1.059 0.000 3.020 227 N HA 0.352 5.089 4.740 -0.004 0.000 0.248 227 N C 0.726 175.831 175.510 -0.675 0.000 1.480 227 N CA -0.401 52.156 53.050 -0.822 0.000 0.874 227 N CB 1.173 39.441 38.487 -0.365 0.000 1.433 227 N HN 0.012 nan 8.380 nan 0.000 0.530 228 V N -3.290 116.380 119.914 -0.408 0.000 2.720 228 V HA -0.139 3.979 4.120 -0.004 0.000 0.256 228 V C 1.907 177.868 176.094 -0.222 0.000 1.082 228 V CA 2.003 64.106 62.300 -0.328 0.000 1.101 228 V CB -1.762 29.680 31.823 -0.635 0.000 0.693 228 V HN 0.950 nan 8.190 nan 0.000 0.479 229 T N -1.413 113.020 114.554 -0.201 0.000 3.098 229 T HA -0.036 4.312 4.350 -0.004 0.000 0.266 229 T C 1.139 175.776 174.700 -0.105 0.000 1.145 229 T CA 0.898 62.925 62.100 -0.121 0.000 1.092 229 T CB -0.608 68.200 68.868 -0.099 0.000 0.908 229 T HN 0.708 nan 8.240 nan 0.000 0.526 230 S N 0.853 116.468 115.700 -0.142 0.000 2.572 230 S HA 0.115 4.583 4.470 -0.004 0.000 0.279 230 S C 1.360 175.937 174.600 -0.039 0.000 1.341 230 S CA -0.632 57.508 58.200 -0.100 0.000 1.043 230 S CB 0.281 63.401 63.200 -0.134 0.000 0.887 230 S HN 0.341 nan 8.310 nan 0.000 0.516 231 N N 2.640 121.327 118.700 -0.022 0.000 2.272 231 N HA -0.115 4.622 4.740 -0.004 0.000 0.185 231 N C 1.677 177.211 175.510 0.039 0.000 1.014 231 N CA 1.137 54.191 53.050 0.008 0.000 0.870 231 N CB -0.657 37.832 38.487 0.004 0.000 0.975 231 N HN 0.529 nan 8.380 nan 0.000 0.433 232 V N 0.340 120.279 119.914 0.041 0.000 2.490 232 V HA -0.146 3.972 4.120 -0.004 0.000 0.250 232 V C 1.930 178.110 176.094 0.144 0.000 1.061 232 V CA 1.331 63.693 62.300 0.104 0.000 1.064 232 V CB -0.044 31.844 31.823 0.107 0.000 0.670 232 V HN 0.043 nan 8.190 nan 0.000 0.461 233 V N 0.496 120.470 119.914 0.100 0.000 2.500 233 V HA -0.108 4.009 4.120 -0.004 0.000 0.243 233 V C 2.727 178.865 176.094 0.072 0.000 1.039 233 V CA 2.011 64.371 62.300 0.100 0.000 1.053 233 V CB -0.571 31.292 31.823 0.066 0.000 0.695 233 V HN 0.787 nan 8.190 nan 0.000 0.463 234 T N -2.480 112.101 114.554 0.046 0.000 2.896 234 T HA -0.071 4.276 4.350 -0.004 0.000 0.263 234 T C 1.732 176.465 174.700 0.055 0.000 1.050 234 T CA 1.686 63.813 62.100 0.044 0.000 1.140 234 T CB -0.081 68.801 68.868 0.024 0.000 0.877 234 T HN 0.398 nan 8.240 nan 0.000 0.457 235 S N 0.574 116.313 115.700 0.065 0.000 2.575 235 S HA 0.243 4.711 4.470 -0.004 0.000 0.230 235 S C 1.778 176.438 174.600 0.101 0.000 1.062 235 S CA -0.203 58.041 58.200 0.072 0.000 0.913 235 S CB -0.010 63.228 63.200 0.064 0.000 0.837 235 S HN 0.441 nan 8.310 nan 0.000 0.487 236 N N 1.701 120.484 118.700 0.138 0.000 2.414 236 N HA 0.208 4.946 4.740 -0.004 0.000 0.189 236 N C 0.455 176.111 175.510 0.244 0.000 1.039 236 N CA 0.086 53.266 53.050 0.216 0.000 0.889 236 N CB -0.111 38.527 38.487 0.252 0.000 1.085 236 N HN 0.338 nan 8.380 nan 0.000 0.442 237 I N 1.698 122.404 120.570 0.228 0.000 2.648 237 I HA -0.052 4.116 4.170 -0.004 0.000 0.284 237 I C 0.531 176.633 176.117 -0.026 0.000 1.153 237 I CA 0.200 61.523 61.300 0.038 0.000 1.426 237 I CB 0.648 38.696 38.000 0.081 0.000 1.381 237 I HN 0.238 nan 8.210 nan 0.000 0.571 238 Q N 6.961 126.688 119.800 -0.122 0.000 2.245 238 Q HA 0.402 4.739 4.340 -0.004 0.000 0.236 238 Q C -0.928 175.020 176.000 -0.086 0.000 0.842 238 Q CA 0.268 56.018 55.803 -0.088 0.000 0.945 238 Q CB 1.213 29.890 28.738 -0.102 0.000 1.122 238 Q HN 0.571 nan 8.270 nan 0.000 0.506 239 L N 0.971 122.170 121.223 -0.040 0.000 2.482 239 L HA 0.491 4.828 4.340 -0.004 0.000 0.263 239 L C -1.107 175.876 176.870 0.188 0.000 0.957 239 L CA -0.533 54.337 54.840 0.050 0.000 0.836 239 L CB 2.251 44.350 42.059 0.067 0.000 1.324 239 L HN -0.136 nan 8.230 nan 0.000 0.406 240 L N 3.342 124.585 121.223 0.034 0.000 2.322 240 L HA 0.458 4.796 4.340 -0.004 0.000 0.281 240 L C -0.380 176.349 176.870 -0.236 0.000 1.014 240 L CA -0.824 53.928 54.840 -0.146 0.000 0.815 240 L CB 1.893 43.864 42.059 -0.145 0.000 1.247 240 L HN 0.373 nan 8.230 nan 0.000 0.421 241 L N 4.172 124.970 121.223 -0.707 0.000 2.462 241 L HA 0.099 4.437 4.340 -0.004 0.000 0.272 241 L C 0.537 177.190 176.870 -0.362 0.000 1.166 241 L CA 0.639 55.085 54.840 -0.657 0.000 0.880 241 L CB 0.074 41.470 42.059 -1.105 0.000 1.142 241 L HN 0.571 nan 8.230 nan 0.000 0.473 242 N N 2.343 120.914 118.700 -0.216 0.000 2.483 242 N HA -0.065 4.672 4.740 -0.004 0.000 0.264 242 N C 1.012 176.431 175.510 -0.151 0.000 1.197 242 N CA 0.755 53.714 53.050 -0.152 0.000 0.927 242 N CB 1.213 39.639 38.487 -0.101 0.000 1.065 242 N HN 0.835 nan 8.380 nan 0.000 0.461 243 T N 1.472 115.947 114.554 -0.132 0.000 2.897 243 T HA -0.135 4.213 4.350 -0.004 0.000 0.271 243 T C 1.440 176.091 174.700 -0.082 0.000 1.084 243 T CA 1.129 63.161 62.100 -0.113 0.000 1.123 243 T CB -0.007 68.805 68.868 -0.093 0.000 0.865 243 T HN 0.537 nan 8.240 nan 0.000 0.496 244 K N 1.326 121.682 120.400 -0.072 0.000 2.281 244 K HA -0.014 4.304 4.320 -0.004 0.000 0.203 244 K C 1.381 177.953 176.600 -0.047 0.000 1.046 244 K CA 1.117 57.372 56.287 -0.053 0.000 0.938 244 K CB -0.121 32.350 32.500 -0.048 0.000 0.737 244 K HN 0.375 nan 8.250 nan 0.000 0.458 245 N N 0.305 118.967 118.700 -0.062 0.000 2.235 245 N HA 0.157 4.895 4.740 -0.004 0.000 0.209 245 N C 0.129 175.618 175.510 -0.035 0.000 1.122 245 N CA 0.361 53.385 53.050 -0.044 0.000 0.845 245 N CB 0.550 39.001 38.487 -0.060 0.000 1.004 245 N HN 0.141 nan 8.380 nan 0.000 0.499 246 I N 0.000 120.538 120.570 -0.053 0.000 2.984 246 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 246 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 246 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494