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 2xjg_1_A DATA FIRST_RESID 11 DATA SEQUENCE PMEEEEVETF AFQAEIAQLM SLIINTFYSN KEIFLRELIS NSSDALDKIR DATA SEQUENCE YETLTDPSKL DSGKELHINL IPNKQDRTLT IVDTGIGMTK ADLINNLGTI DATA SEQUENCE AKSGTKAFME ALQAGADISM IGQFGVGFYS AYLVAEKVTV ITKHNDDEQY DATA SEQUENCE AWESSAGGSF TVRTDTGEPM GRGTKVILHL KEDQTEYLEE RRIKEIVKKH DATA SEQUENCE SQFIGYPITL FVE 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.301 177.300 0.001 0.000 1.155 11 P CA 0.000 63.101 63.100 0.001 0.000 0.800 11 P CB 0.000 31.701 31.700 0.001 0.000 0.726 12 M N 1.267 120.868 119.600 0.001 0.000 2.228 12 M HA 0.181 4.625 4.480 -0.060 0.000 0.351 12 M C -0.167 176.134 176.300 0.002 0.000 1.233 12 M CA 0.304 55.605 55.300 0.002 0.000 1.129 12 M CB 0.438 33.039 32.600 0.001 0.000 1.604 12 M HN 0.336 nan 8.290 nan 0.000 0.457 13 E N 3.367 123.569 120.200 0.003 0.000 2.452 13 E HA -0.009 4.305 4.350 -0.060 0.000 0.261 13 E C -0.934 175.668 176.600 0.004 0.000 0.987 13 E CA 0.611 57.013 56.400 0.004 0.000 0.926 13 E CB 0.426 30.129 29.700 0.005 0.000 0.934 13 E HN 0.556 nan 8.360 nan 0.000 0.452 14 E N 2.342 122.545 120.200 0.004 0.000 2.218 14 E HA 0.209 4.523 4.350 -0.060 0.000 0.263 14 E C -1.237 175.367 176.600 0.007 0.000 0.879 14 E CA -0.443 55.960 56.400 0.004 0.000 0.762 14 E CB 1.012 30.714 29.700 0.003 0.000 1.166 14 E HN 0.465 nan 8.360 nan 0.000 0.415 15 E N 2.975 123.181 120.200 0.009 0.000 2.277 15 E HA 0.232 4.546 4.350 -0.060 0.000 0.266 15 E C -1.302 175.308 176.600 0.017 0.000 0.901 15 E CA -0.834 55.575 56.400 0.015 0.000 0.782 15 E CB 1.600 31.312 29.700 0.019 0.000 1.228 15 E HN 0.459 nan 8.360 nan 0.000 0.424 16 E N 1.998 122.214 120.200 0.026 0.000 2.204 16 E HA 0.477 4.791 4.350 -0.060 0.000 0.276 16 E C -1.654 174.971 176.600 0.041 0.000 0.974 16 E CA -0.635 55.781 56.400 0.028 0.000 0.815 16 E CB 1.511 31.231 29.700 0.033 0.000 1.119 16 E HN 0.166 nan 8.360 nan 0.000 0.393 17 V N 3.368 123.295 119.914 0.022 0.000 2.925 17 V HA 0.439 4.523 4.120 -0.060 0.000 0.311 17 V C -0.870 175.215 176.094 -0.015 0.000 1.104 17 V CA -0.921 61.393 62.300 0.024 0.000 0.954 17 V CB 2.040 33.867 31.823 0.007 0.000 1.022 17 V HN 0.809 nan 8.190 nan 0.000 0.427 18 E N 1.255 121.455 120.200 -0.000 0.000 2.224 18 E HA 0.545 4.859 4.350 -0.060 0.000 0.265 18 E C -1.202 175.267 176.600 -0.217 0.000 0.878 18 E CA -0.666 55.640 56.400 -0.156 0.000 0.759 18 E CB 2.333 31.957 29.700 -0.128 0.000 1.164 18 E HN 0.625 nan 8.360 nan 0.000 0.414 19 T N 3.085 117.399 114.554 -0.400 0.000 2.795 19 T HA 0.483 4.797 4.350 -0.060 0.000 0.282 19 T C -0.704 173.616 174.700 -0.633 0.000 0.980 19 T CA -0.299 61.578 62.100 -0.372 0.000 1.012 19 T CB 0.209 68.927 68.868 -0.249 0.000 0.936 19 T HN 0.225 nan 8.240 nan 0.000 0.457 20 F N 0.878 120.419 119.950 -0.682 0.000 2.611 20 F HA 0.715 5.207 4.527 -0.058 0.000 0.324 20 F C 0.353 175.699 175.800 -0.756 0.000 1.061 20 F CA -1.377 56.134 58.000 -0.815 0.000 0.954 20 F CB 1.483 39.656 39.000 -1.379 0.000 1.301 20 F HN 0.557 nan 8.300 nan 0.000 0.482 21 A N 1.287 123.954 122.820 -0.254 0.000 2.305 21 A HA 0.674 4.958 4.320 -0.060 0.000 0.322 21 A C -1.171 176.420 177.584 0.012 0.000 1.187 21 A CA -0.452 51.514 52.037 -0.119 0.000 0.825 21 A CB 0.208 19.198 19.000 -0.017 0.000 1.164 21 A HN 0.521 nan 8.150 nan 0.000 0.498 22 F N 1.409 121.492 119.950 0.222 0.000 2.518 22 F HA 0.122 4.615 4.527 -0.057 0.000 0.359 22 F C 1.407 177.315 175.800 0.180 0.000 1.118 22 F CA 0.610 58.804 58.000 0.323 0.000 1.287 22 F CB 0.700 39.846 39.000 0.244 0.000 1.132 22 F HN 0.616 nan 8.300 nan 0.000 0.587 23 Q N 2.994 123.033 119.800 0.397 0.000 2.304 23 Q HA 0.005 4.309 4.340 -0.060 0.000 0.301 23 Q C 1.095 177.194 176.000 0.164 0.000 1.063 23 Q CA 0.397 56.334 55.803 0.223 0.000 0.947 23 Q CB 1.095 29.944 28.738 0.185 0.000 1.201 23 Q HN 0.937 nan 8.270 nan 0.000 0.389 24 A N 5.279 128.165 122.820 0.110 0.000 1.909 24 A HA -0.303 3.981 4.320 -0.060 0.000 0.221 24 A C 1.727 179.331 177.584 0.033 0.000 1.223 24 A CA 2.418 54.496 52.037 0.069 0.000 0.658 24 A CB -0.498 18.531 19.000 0.048 0.000 0.831 24 A HN 0.935 nan 8.150 nan 0.000 0.462 25 E N -0.832 119.380 120.200 0.021 0.000 2.150 25 E HA -0.043 4.271 4.350 -0.060 0.000 0.193 25 E C 1.832 178.394 176.600 -0.064 0.000 0.985 25 E CA 0.906 57.297 56.400 -0.015 0.000 0.814 25 E CB -0.187 29.510 29.700 -0.005 0.000 0.752 25 E HN 0.727 nan 8.360 nan 0.000 0.466 26 I N 0.591 121.117 120.570 -0.072 0.000 2.546 26 I HA -0.184 3.950 4.170 -0.060 0.000 0.255 26 I C 2.314 178.254 176.117 -0.295 0.000 1.163 26 I CA 0.532 61.692 61.300 -0.233 0.000 1.457 26 I CB -0.131 37.766 38.000 -0.171 0.000 1.092 26 I HN 0.106 nan 8.210 nan 0.000 0.434 27 A N 0.276 123.026 122.820 -0.118 0.000 1.969 27 A HA -0.202 4.082 4.320 -0.060 0.000 0.218 27 A C 2.236 179.747 177.584 -0.122 0.000 1.169 27 A CA 1.191 53.165 52.037 -0.105 0.000 0.635 27 A CB -0.387 18.647 19.000 0.057 0.000 0.810 27 A HN 0.438 nan 8.150 nan 0.000 0.445 28 Q N -1.019 118.725 119.800 -0.093 0.000 2.079 28 Q HA -0.145 4.159 4.340 -0.060 0.000 0.200 28 Q C 2.121 178.056 176.000 -0.109 0.000 0.974 28 Q CA 1.428 57.182 55.803 -0.081 0.000 0.840 28 Q CB -0.368 28.332 28.738 -0.063 0.000 0.898 28 Q HN 0.594 nan 8.270 nan 0.000 0.430 29 L N 0.474 121.608 121.223 -0.148 0.000 2.017 29 L HA -0.163 4.141 4.340 -0.060 0.000 0.208 29 L C 2.199 178.979 176.870 -0.150 0.000 1.073 29 L CA 1.715 56.468 54.840 -0.145 0.000 0.745 29 L CB -0.335 41.616 42.059 -0.179 0.000 0.894 29 L HN 0.200 nan 8.230 nan 0.000 0.432 30 M N -1.484 117.962 119.600 -0.257 0.000 2.149 30 M HA -0.225 4.219 4.480 -0.060 0.000 0.261 30 M C 2.428 178.641 176.300 -0.145 0.000 1.064 30 M CA 1.833 56.976 55.300 -0.261 0.000 1.102 30 M CB -0.374 31.942 32.600 -0.474 0.000 1.369 30 M HN 0.326 nan 8.290 nan 0.000 0.408 31 S N 0.594 116.224 115.700 -0.117 0.000 2.345 31 S HA -0.069 4.365 4.470 -0.060 0.000 0.220 31 S C 1.778 176.369 174.600 -0.015 0.000 1.031 31 S CA 0.917 59.083 58.200 -0.057 0.000 0.996 31 S CB -0.278 62.893 63.200 -0.048 0.000 0.882 31 S HN 0.383 nan 8.310 nan 0.000 0.445 32 L N 1.140 122.354 121.223 -0.015 0.000 1.997 32 L HA -0.205 4.099 4.340 -0.060 0.000 0.216 32 L C 2.208 179.155 176.870 0.127 0.000 1.074 32 L CA 1.695 56.553 54.840 0.031 0.000 0.763 32 L CB -0.550 41.505 42.059 -0.006 0.000 0.890 32 L HN 0.398 nan 8.230 nan 0.000 0.434 33 I N -0.374 120.257 120.570 0.102 0.000 2.208 33 I HA -0.366 3.768 4.170 -0.060 0.000 0.245 33 I C 2.307 178.533 176.117 0.181 0.000 1.097 33 I CA 1.634 63.034 61.300 0.166 0.000 1.363 33 I CB -0.125 37.927 38.000 0.086 0.000 1.051 33 I HN 0.275 nan 8.210 nan 0.000 0.413 34 I N 0.114 120.744 120.570 0.100 0.000 2.480 34 I HA -0.139 3.995 4.170 -0.060 0.000 0.251 34 I C 1.320 177.481 176.117 0.073 0.000 1.124 34 I CA 0.851 62.205 61.300 0.091 0.000 1.444 34 I CB -0.212 37.825 38.000 0.062 0.000 1.098 34 I HN 0.219 nan 8.210 nan 0.000 0.428 35 N N 0.408 119.138 118.700 0.050 0.000 2.235 35 N HA 0.133 4.837 4.740 -0.060 0.000 0.209 35 N C -0.280 175.233 175.510 0.006 0.000 1.122 35 N CA 0.324 53.391 53.050 0.029 0.000 0.845 35 N CB 0.757 39.252 38.487 0.014 0.000 1.004 35 N HN 0.186 nan 8.380 nan 0.000 0.499 36 T N 0.159 114.704 114.554 -0.016 0.000 2.893 36 T HA 0.329 4.643 4.350 -0.060 0.000 0.291 36 T C -0.879 173.659 174.700 -0.269 0.000 1.028 36 T CA -0.547 61.457 62.100 -0.159 0.000 0.995 36 T CB 1.820 70.531 68.868 -0.261 0.000 1.051 36 T HN -0.043 nan 8.240 nan 0.000 0.470 37 F N 3.074 122.776 119.950 -0.414 0.000 2.404 37 F HA 0.606 5.101 4.527 -0.052 0.000 0.345 37 F C -1.378 174.096 175.800 -0.544 0.000 1.110 37 F CA -0.682 57.126 58.000 -0.320 0.000 1.130 37 F CB 0.409 39.314 39.000 -0.158 0.000 1.129 37 F HN 0.472 nan 8.300 nan 0.000 0.500 38 Y N 3.028 122.795 120.300 -0.888 0.000 2.406 38 Y HA 0.425 4.948 4.550 -0.045 0.000 0.340 38 Y C 0.059 175.486 175.900 -0.789 0.000 0.975 38 Y CA -0.984 56.778 58.100 -0.564 0.000 1.056 38 Y CB 1.880 40.191 38.460 -0.249 0.000 1.210 38 Y HN 0.479 nan 8.280 nan 0.000 0.448 39 S N 1.286 116.851 115.700 -0.224 0.000 2.669 39 S HA 0.249 4.683 4.470 -0.060 0.000 0.270 39 S C 0.090 174.711 174.600 0.035 0.000 1.225 39 S CA -0.665 57.504 58.200 -0.053 0.000 0.991 39 S CB 0.487 63.771 63.200 0.140 0.000 0.987 39 S HN 0.809 nan 8.310 nan 0.000 0.552 40 N N 0.016 118.766 118.700 0.084 0.000 2.816 40 N HA -0.143 4.561 4.740 -0.060 0.000 0.247 40 N C 0.269 175.824 175.510 0.075 0.000 1.100 40 N CA 0.515 53.624 53.050 0.098 0.000 0.687 40 N CB -1.127 37.414 38.487 0.090 0.000 1.003 40 N HN 0.649 nan 8.380 nan 0.000 0.554 41 K N 0.022 120.481 120.400 0.098 0.000 2.296 41 K HA -0.091 4.193 4.320 -0.060 0.000 0.200 41 K C 1.479 178.170 176.600 0.151 0.000 1.048 41 K CA 1.266 57.601 56.287 0.082 0.000 0.966 41 K CB 0.027 32.560 32.500 0.055 0.000 0.754 41 K HN 0.665 nan 8.250 nan 0.000 0.466 42 E N 1.589 121.903 120.200 0.190 0.000 2.273 42 E HA -0.218 4.096 4.350 -0.060 0.000 0.198 42 E C 1.709 178.166 176.600 -0.238 0.000 1.002 42 E CA 1.268 57.737 56.400 0.115 0.000 0.828 42 E CB -0.861 28.993 29.700 0.257 0.000 0.747 42 E HN 0.442 nan 8.360 nan 0.000 0.491 43 I N -0.014 120.428 120.570 -0.213 0.000 2.850 43 I HA -0.148 3.986 4.170 -0.060 0.000 0.266 43 I C 2.153 178.096 176.117 -0.290 0.000 1.257 43 I CA 0.795 61.892 61.300 -0.340 0.000 1.465 43 I CB -0.914 36.970 38.000 -0.194 0.000 1.091 43 I HN 0.191 nan 8.210 nan 0.000 0.467 44 F N 0.295 120.099 119.950 -0.244 0.000 2.216 44 F HA -0.073 4.417 4.527 -0.061 0.000 0.300 44 F C 2.010 177.682 175.800 -0.214 0.000 1.085 44 F CA 1.201 59.060 58.000 -0.234 0.000 1.326 44 F CB -0.831 37.997 39.000 -0.287 0.000 1.027 44 F HN 0.118 nan 8.300 nan 0.000 0.497 45 L N 1.020 121.234 121.223 -1.681 0.000 2.156 45 L HA -0.054 4.250 4.340 -0.060 0.000 0.208 45 L C 2.643 179.204 176.870 -0.514 0.000 1.095 45 L CA 1.426 55.562 54.840 -1.174 0.000 0.770 45 L CB -0.735 40.608 42.059 -1.193 0.000 0.914 45 L HN 0.346 nan 8.230 nan 0.000 0.439 46 R N -0.120 120.119 120.500 -0.435 0.000 2.081 46 R HA -0.163 4.141 4.340 -0.060 0.000 0.235 46 R C 1.944 178.161 176.300 -0.138 0.000 1.131 46 R CA 1.243 57.214 56.100 -0.215 0.000 0.960 46 R CB 0.066 30.253 30.300 -0.188 0.000 0.856 46 R HN 0.376 nan 8.270 nan 0.000 0.436 47 E N 0.798 120.903 120.200 -0.158 0.000 2.110 47 E HA -0.191 4.124 4.350 -0.060 0.000 0.193 47 E C 2.139 178.694 176.600 -0.076 0.000 0.988 47 E CA 0.956 57.302 56.400 -0.090 0.000 0.804 47 E CB -0.174 29.478 29.700 -0.080 0.000 0.745 47 E HN 0.416 nan 8.360 nan 0.000 0.458 48 L N 0.436 121.596 121.223 -0.105 0.000 1.994 48 L HA -0.150 4.154 4.340 -0.060 0.000 0.208 48 L C 2.614 179.432 176.870 -0.087 0.000 1.071 48 L CA 0.994 55.788 54.840 -0.076 0.000 0.745 48 L CB -0.441 41.567 42.059 -0.085 0.000 0.892 48 L HN 0.091 nan 8.230 nan 0.000 0.431 49 I N -0.834 119.666 120.570 -0.116 0.000 2.286 49 I HA -0.273 3.861 4.170 -0.060 0.000 0.248 49 I C 2.601 178.660 176.117 -0.096 0.000 1.115 49 I CA 1.045 62.274 61.300 -0.118 0.000 1.392 49 I CB -0.209 37.700 38.000 -0.152 0.000 1.065 49 I HN 0.173 nan 8.210 nan 0.000 0.418 50 S N 0.532 116.196 115.700 -0.059 0.000 2.383 50 S HA -0.136 4.298 4.470 -0.060 0.000 0.227 50 S C 1.658 176.244 174.600 -0.022 0.000 1.026 50 S CA 1.408 59.607 58.200 -0.001 0.000 0.981 50 S CB -0.360 62.880 63.200 0.067 0.000 0.818 50 S HN 0.476 nan 8.310 nan 0.000 0.472 51 N N 0.741 119.414 118.700 -0.046 0.000 2.171 51 N HA 0.017 4.721 4.740 -0.060 0.000 0.184 51 N C 1.882 177.340 175.510 -0.086 0.000 1.021 51 N CA 1.107 54.119 53.050 -0.063 0.000 0.854 51 N CB -0.106 38.337 38.487 -0.072 0.000 0.994 51 N HN 0.125 nan 8.380 nan 0.000 0.426 52 S N -0.344 115.298 115.700 -0.097 0.000 2.359 52 S HA -0.172 4.262 4.470 -0.060 0.000 0.224 52 S C 2.031 176.528 174.600 -0.173 0.000 1.035 52 S CA 1.244 59.366 58.200 -0.129 0.000 1.018 52 S CB -0.430 62.698 63.200 -0.121 0.000 0.876 52 S HN 0.375 nan 8.310 nan 0.000 0.448 53 S N 1.111 116.735 115.700 -0.127 0.000 2.383 53 S HA -0.144 4.290 4.470 -0.060 0.000 0.227 53 S C 1.459 176.015 174.600 -0.073 0.000 1.026 53 S CA 1.389 59.528 58.200 -0.103 0.000 0.981 53 S CB -0.503 62.720 63.200 0.039 0.000 0.818 53 S HN 0.399 nan 8.310 nan 0.000 0.472 54 D N 1.485 121.859 120.400 -0.043 0.000 2.144 54 D HA 0.032 4.636 4.640 -0.060 0.000 0.200 54 D C 2.194 178.458 176.300 -0.061 0.000 0.978 54 D CA 1.295 55.278 54.000 -0.029 0.000 0.833 54 D CB -0.619 40.167 40.800 -0.023 0.000 0.961 54 D HN 0.522 nan 8.370 nan 0.000 0.470 55 A N 0.381 123.141 122.820 -0.099 0.000 1.969 55 A HA -0.059 4.225 4.320 -0.060 0.000 0.218 55 A C 2.331 179.830 177.584 -0.143 0.000 1.169 55 A CA 0.669 52.643 52.037 -0.105 0.000 0.635 55 A CB -0.559 18.372 19.000 -0.116 0.000 0.810 55 A HN 0.182 nan 8.150 nan 0.000 0.445 56 L N -0.774 120.295 121.223 -0.256 0.000 2.109 56 L HA -0.130 4.174 4.340 -0.060 0.000 0.207 56 L C 2.053 178.826 176.870 -0.162 0.000 1.086 56 L CA 1.089 55.685 54.840 -0.408 0.000 0.760 56 L CB -0.482 40.930 42.059 -1.079 0.000 0.910 56 L HN 0.249 nan 8.230 nan 0.000 0.437 57 D N 0.072 120.458 120.400 -0.023 0.000 2.116 57 D HA -0.205 4.399 4.640 -0.060 0.000 0.193 57 D C 2.191 178.552 176.300 0.103 0.000 0.998 57 D CA 1.052 55.136 54.000 0.140 0.000 0.836 57 D CB -0.065 40.792 40.800 0.095 0.000 0.951 57 D HN -0.013 nan 8.370 nan 0.000 0.449 58 K N 0.529 120.955 120.400 0.045 0.000 2.020 58 K HA -0.142 4.142 4.320 -0.060 0.000 0.212 58 K C 2.226 178.881 176.600 0.091 0.000 1.050 58 K CA 0.544 56.872 56.287 0.068 0.000 0.929 58 K CB -0.743 31.769 32.500 0.020 0.000 0.714 58 K HN 0.203 nan 8.250 nan 0.000 0.443 59 I N 1.093 121.678 120.570 0.025 0.000 2.315 59 I HA -0.202 3.933 4.170 -0.060 0.000 0.248 59 I C 2.450 178.590 176.117 0.039 0.000 1.117 59 I CA 1.290 62.591 61.300 0.001 0.000 1.404 59 I CB -0.212 37.755 38.000 -0.055 0.000 1.071 59 I HN 0.119 nan 8.210 nan 0.000 0.419 60 R N -0.861 119.688 120.500 0.082 0.000 2.115 60 R HA -0.247 4.057 4.340 -0.060 0.000 0.230 60 R C 2.327 178.705 176.300 0.129 0.000 1.111 60 R CA 1.718 57.884 56.100 0.110 0.000 0.976 60 R CB -0.790 29.614 30.300 0.174 0.000 0.870 60 R HN 0.455 nan 8.270 nan 0.000 0.445 61 Y N 1.564 121.881 120.300 0.029 0.000 2.184 61 Y HA -0.029 4.487 4.550 -0.056 0.000 0.290 61 Y C 1.657 177.564 175.900 0.013 0.000 1.129 61 Y CA 1.819 59.932 58.100 0.022 0.000 1.144 61 Y CB 0.000 38.473 38.460 0.021 0.000 0.995 61 Y HN 0.174 nan 8.280 nan 0.000 0.513 62 E N -1.081 119.117 120.200 -0.002 0.000 2.153 62 E HA -0.184 4.130 4.350 -0.060 0.000 0.194 62 E C 2.025 178.566 176.600 -0.100 0.000 0.988 62 E CA 1.581 57.930 56.400 -0.086 0.000 0.811 62 E CB -0.246 29.454 29.700 -0.001 0.000 0.746 62 E HN 0.394 nan 8.360 nan 0.000 0.466 63 T N 1.585 116.107 114.554 -0.053 0.000 2.803 63 T HA -0.118 4.196 4.350 -0.060 0.000 0.269 63 T C 1.862 176.527 174.700 -0.058 0.000 1.052 63 T CA 0.671 62.747 62.100 -0.040 0.000 1.136 63 T CB -0.130 68.734 68.868 -0.006 0.000 0.864 63 T HN 0.112 nan 8.240 nan 0.000 0.467 64 L N 0.436 121.604 121.223 -0.091 0.000 2.127 64 L HA -0.116 4.188 4.340 -0.060 0.000 0.211 64 L C 2.533 179.342 176.870 -0.102 0.000 1.089 64 L CA 1.194 55.977 54.840 -0.094 0.000 0.757 64 L CB -0.430 41.543 42.059 -0.143 0.000 0.899 64 L HN 0.289 nan 8.230 nan 0.000 0.434 65 T N -2.934 111.541 114.554 -0.132 0.000 3.023 65 T HA 0.021 4.335 4.350 -0.060 0.000 0.249 65 T C 0.103 174.760 174.700 -0.072 0.000 1.050 65 T CA 0.193 62.227 62.100 -0.110 0.000 1.088 65 T CB 0.268 69.046 68.868 -0.150 0.000 0.946 65 T HN 0.070 nan 8.240 nan 0.000 0.480 66 D N 0.837 121.198 120.400 -0.065 0.000 2.364 66 D HA 0.298 4.902 4.640 -0.060 0.000 0.251 66 D C -2.389 173.891 176.300 -0.033 0.000 1.282 66 D CA -2.129 51.846 54.000 -0.042 0.000 0.927 66 D CB 1.663 42.443 40.800 -0.035 0.000 1.267 66 D HN -0.122 nan 8.370 nan 0.000 0.531 67 P HA -0.122 nan 4.420 nan 0.000 0.219 67 P C 1.341 178.630 177.300 -0.018 0.000 1.146 67 P CA 0.948 64.034 63.100 -0.022 0.000 0.808 67 P CB 0.180 31.869 31.700 -0.019 0.000 0.779 68 S N -0.929 114.762 115.700 -0.016 0.000 2.507 68 S HA -0.099 4.336 4.470 -0.060 0.000 0.235 68 S C 1.815 176.407 174.600 -0.013 0.000 0.988 68 S CA 0.818 59.011 58.200 -0.013 0.000 0.944 68 S CB -0.803 62.392 63.200 -0.009 0.000 0.762 68 S HN 0.078 nan 8.310 nan 0.000 0.526 69 K N 0.688 121.077 120.400 -0.018 0.000 2.362 69 K HA 0.198 4.482 4.320 -0.060 0.000 0.200 69 K C 1.275 177.858 176.600 -0.028 0.000 1.046 69 K CA 0.810 57.083 56.287 -0.022 0.000 0.952 69 K CB -0.235 32.249 32.500 -0.026 0.000 0.753 69 K HN 0.469 nan 8.250 nan 0.000 0.466 70 L N 0.459 121.669 121.223 -0.022 0.000 2.607 70 L HA 0.034 4.338 4.340 -0.060 0.000 0.228 70 L C 0.679 177.538 176.870 -0.018 0.000 1.123 70 L CA -0.040 54.787 54.840 -0.021 0.000 0.890 70 L CB -0.032 42.017 42.059 -0.016 0.000 1.103 70 L HN 0.152 nan 8.230 nan 0.000 0.468 71 D N -1.137 119.254 120.400 -0.015 0.000 2.392 71 D HA -0.143 4.461 4.640 -0.060 0.000 0.228 71 D C 1.659 177.952 176.300 -0.012 0.000 1.003 71 D CA 0.891 54.883 54.000 -0.012 0.000 0.917 71 D CB -0.160 40.634 40.800 -0.009 0.000 0.890 71 D HN 0.259 nan 8.370 nan 0.000 0.532 72 S N -1.222 114.468 115.700 -0.016 0.000 2.556 72 S HA 0.482 4.916 4.470 -0.060 0.000 0.216 72 S C 0.944 175.534 174.600 -0.017 0.000 0.970 72 S CA -0.246 57.944 58.200 -0.017 0.000 0.912 72 S CB 0.329 63.515 63.200 -0.023 0.000 0.790 72 S HN 0.528 nan 8.310 nan 0.000 0.504 73 G N 1.064 109.854 108.800 -0.017 0.000 2.196 73 G HA2 0.203 4.127 3.960 -0.060 0.000 0.215 73 G HA3 0.203 4.127 3.960 -0.060 0.000 0.215 73 G C -0.188 174.701 174.900 -0.018 0.000 1.640 73 G CA -0.807 44.285 45.100 -0.014 0.000 0.946 73 G HN -0.015 nan 8.290 nan 0.000 0.710 74 K N 0.313 120.699 120.400 -0.023 0.000 2.334 74 K HA 0.087 4.371 4.320 -0.060 0.000 0.195 74 K C 0.810 177.390 176.600 -0.033 0.000 1.045 74 K CA 0.122 56.395 56.287 -0.023 0.000 1.004 74 K CB 0.697 33.183 32.500 -0.024 0.000 0.837 74 K HN 0.558 nan 8.250 nan 0.000 0.510 75 E N 1.877 122.037 120.200 -0.067 0.000 2.257 75 E HA 0.088 4.402 4.350 -0.060 0.000 0.278 75 E C -0.916 175.640 176.600 -0.074 0.000 1.049 75 E CA 0.036 56.350 56.400 -0.143 0.000 0.876 75 E CB 0.310 29.831 29.700 -0.299 0.000 1.035 75 E HN 0.037 nan 8.360 nan 0.000 0.419 76 L N 7.472 128.697 121.223 0.003 0.000 2.283 76 L HA 0.424 4.728 4.340 -0.060 0.000 0.281 76 L C -0.420 176.613 176.870 0.271 0.000 1.033 76 L CA -0.698 54.224 54.840 0.136 0.000 0.848 76 L CB 0.043 42.237 42.059 0.225 0.000 1.226 76 L HN 0.676 nan 8.230 nan 0.000 0.429 77 H N 2.932 122.022 119.070 0.034 0.000 2.948 77 H HA 0.606 5.126 4.556 -0.060 0.000 0.315 77 H C -1.512 173.817 175.328 0.001 0.000 1.360 77 H CA -1.500 54.584 56.048 0.059 0.000 1.125 77 H CB 1.365 31.173 29.762 0.077 0.000 1.844 77 H HN 0.312 nan 8.280 nan 0.000 0.529 78 I N 1.824 122.345 120.570 -0.082 0.000 2.478 78 I HA 0.277 4.411 4.170 -0.060 0.000 0.287 78 I C -0.773 175.259 176.117 -0.143 0.000 1.042 78 I CA -0.742 60.470 61.300 -0.147 0.000 1.067 78 I CB 1.689 39.650 38.000 -0.066 0.000 1.233 78 I HN 0.338 nan 8.210 nan 0.000 0.431 79 N N 6.828 125.435 118.700 -0.154 0.000 2.443 79 N HA 0.623 5.327 4.740 -0.060 0.000 0.295 79 N C -1.003 174.535 175.510 0.047 0.000 1.076 79 N CA -0.421 52.639 53.050 0.017 0.000 0.919 79 N CB 2.298 40.769 38.487 -0.027 0.000 1.176 79 N HN 0.429 nan 8.380 nan 0.000 0.487 80 L N 2.423 123.734 121.223 0.146 0.000 2.341 80 L HA 0.600 4.904 4.340 -0.060 0.000 0.278 80 L C -0.383 176.594 176.870 0.179 0.000 1.005 80 L CA -0.619 54.282 54.840 0.103 0.000 0.818 80 L CB 1.322 43.418 42.059 0.062 0.000 1.259 80 L HN 0.381 nan 8.230 nan 0.000 0.418 81 I N 4.390 125.019 120.570 0.098 0.000 2.595 81 I HA 0.280 4.414 4.170 -0.060 0.000 0.276 81 I C -2.548 173.604 176.117 0.058 0.000 1.109 81 I CA -1.541 59.814 61.300 0.092 0.000 1.084 81 I CB 1.841 39.843 38.000 0.004 0.000 1.206 81 I HN 0.297 nan 8.210 nan 0.000 0.486 82 P HA 0.259 nan 4.420 nan 0.000 0.288 82 P C -1.029 176.297 177.300 0.043 0.000 1.267 82 P CA -0.453 62.681 63.100 0.057 0.000 0.815 82 P CB 1.356 33.099 31.700 0.073 0.000 0.989 83 N N 2.494 121.209 118.700 0.025 0.000 2.540 83 N HA 0.131 4.835 4.740 -0.060 0.000 0.275 83 N C 0.522 176.045 175.510 0.021 0.000 1.053 83 N CA -0.368 52.695 53.050 0.021 0.000 0.876 83 N CB 1.097 39.588 38.487 0.007 0.000 1.284 83 N HN 0.149 nan 8.380 nan 0.000 0.518 84 K N 1.740 122.157 120.400 0.027 0.000 2.211 84 K HA -0.076 4.208 4.320 -0.060 0.000 0.203 84 K C 1.292 177.908 176.600 0.027 0.000 1.050 84 K CA 1.121 57.424 56.287 0.028 0.000 0.945 84 K CB 0.393 32.909 32.500 0.026 0.000 0.732 84 K HN 0.566 nan 8.250 nan 0.000 0.451 85 Q N 0.920 120.736 119.800 0.026 0.000 1.993 85 Q HA -0.174 4.130 4.340 -0.060 0.000 0.202 85 Q C 1.460 177.480 176.000 0.034 0.000 0.984 85 Q CA 1.724 57.543 55.803 0.028 0.000 0.837 85 Q CB -0.013 28.741 28.738 0.026 0.000 0.902 85 Q HN 0.272 nan 8.270 nan 0.000 0.423 86 D N -0.548 119.872 120.400 0.033 0.000 2.277 86 D HA -0.027 4.578 4.640 -0.060 0.000 0.208 86 D C 0.126 176.455 176.300 0.050 0.000 0.962 86 D CA 0.377 54.405 54.000 0.047 0.000 0.865 86 D CB 0.056 40.877 40.800 0.035 0.000 0.939 86 D HN 0.111 nan 8.370 nan 0.000 0.510 87 R N 0.049 120.566 120.500 0.029 0.000 3.407 87 R HA -0.139 4.165 4.340 -0.060 0.000 0.277 87 R C -0.925 175.370 176.300 -0.008 0.000 1.119 87 R CA 0.862 56.979 56.100 0.028 0.000 0.750 87 R CB -2.161 28.170 30.300 0.051 0.000 1.258 87 R HN 0.344 nan 8.270 nan 0.000 0.432 88 T N -1.965 112.559 114.554 -0.051 0.000 2.885 88 T HA 0.657 4.972 4.350 -0.060 0.000 0.285 88 T C -0.532 174.128 174.700 -0.067 0.000 1.019 88 T CA -1.086 60.928 62.100 -0.144 0.000 1.010 88 T CB 2.216 70.939 68.868 -0.241 0.000 1.022 88 T HN 0.107 nan 8.240 nan 0.000 0.466 89 L N 2.158 123.342 121.223 -0.066 0.000 2.349 89 L HA 0.665 4.969 4.340 -0.060 0.000 0.278 89 L C -0.609 176.246 176.870 -0.025 0.000 0.996 89 L CA -0.189 54.653 54.840 0.004 0.000 0.825 89 L CB 1.666 43.771 42.059 0.077 0.000 1.243 89 L HN 0.959 nan 8.230 nan 0.000 0.412 90 T N 6.429 120.973 114.554 -0.016 0.000 2.797 90 T HA 0.523 4.838 4.350 -0.060 0.000 0.279 90 T C -0.367 174.325 174.700 -0.014 0.000 0.991 90 T CA -0.208 61.876 62.100 -0.028 0.000 0.979 90 T CB 1.232 70.072 68.868 -0.046 0.000 0.943 90 T HN 0.585 nan 8.240 nan 0.000 0.444 91 I N 3.792 124.351 120.570 -0.018 0.000 2.377 91 I HA 0.652 4.786 4.170 -0.060 0.000 0.293 91 I C -1.267 174.817 176.117 -0.054 0.000 0.987 91 I CA -0.773 60.508 61.300 -0.031 0.000 1.185 91 I CB 0.783 38.763 38.000 -0.034 0.000 1.341 91 I HN 0.310 nan 8.210 nan 0.000 0.455 92 V N 6.674 126.541 119.914 -0.078 0.000 2.531 92 V HA 0.425 4.510 4.120 -0.060 0.000 0.301 92 V C -0.931 175.080 176.094 -0.139 0.000 1.034 92 V CA -0.486 61.752 62.300 -0.105 0.000 0.865 92 V CB 1.912 33.657 31.823 -0.130 0.000 0.995 92 V HN 0.895 nan 8.190 nan 0.000 0.424 93 D N 1.621 121.949 120.400 -0.121 0.000 2.523 93 D HA 0.566 5.170 4.640 -0.060 0.000 0.236 93 D C 0.141 176.391 176.300 -0.082 0.000 1.094 93 D CA -0.404 53.520 54.000 -0.127 0.000 0.942 93 D CB 2.125 42.842 40.800 -0.138 0.000 1.447 93 D HN 0.472 nan 8.370 nan 0.000 0.479 94 T N -1.841 112.689 114.554 -0.040 0.000 3.275 94 T HA 0.540 4.854 4.350 -0.060 0.000 0.265 94 T C 0.877 175.544 174.700 -0.056 0.000 0.978 94 T CA -0.523 61.577 62.100 -0.000 0.000 0.923 94 T CB -0.164 68.774 68.868 0.117 0.000 1.126 94 T HN 0.547 nan 8.240 nan 0.000 0.538 95 G N 1.111 109.848 108.800 -0.105 0.000 2.516 95 G HA2 0.434 4.359 3.960 -0.060 0.000 0.276 95 G HA3 0.434 4.359 3.960 -0.060 0.000 0.276 95 G C 0.872 175.697 174.900 -0.124 0.000 1.390 95 G CA -0.667 44.353 45.100 -0.133 0.000 1.050 95 G HN 0.271 nan 8.290 nan 0.000 0.519 96 I N 0.234 120.723 120.570 -0.135 0.000 2.264 96 I HA 0.110 4.244 4.170 -0.060 0.000 0.248 96 I C 1.612 177.565 176.117 -0.274 0.000 1.111 96 I CA 2.209 63.387 61.300 -0.202 0.000 1.382 96 I CB -0.676 37.249 38.000 -0.126 0.000 1.060 96 I HN 1.172 nan 8.210 nan 0.000 0.418 97 G N -0.083 108.649 108.800 -0.112 0.000 2.760 97 G HA2 -0.224 3.700 3.960 -0.060 0.000 0.246 97 G HA3 -0.224 3.700 3.960 -0.060 0.000 0.246 97 G C -0.336 174.647 174.900 0.139 0.000 1.359 97 G CA -0.113 44.978 45.100 -0.016 0.000 0.861 97 G HN 0.249 nan 8.290 nan 0.000 0.541 98 M N 1.367 121.061 119.600 0.156 0.000 2.326 98 M HA 0.452 4.896 4.480 -0.060 0.000 0.306 98 M C 1.008 177.385 176.300 0.127 0.000 1.054 98 M CA -0.319 55.052 55.300 0.118 0.000 0.922 98 M CB 2.316 34.897 32.600 -0.032 0.000 1.632 98 M HN 1.099 nan 8.290 nan 0.000 0.436 99 T N -1.187 113.345 114.554 -0.037 0.000 2.715 99 T HA 0.202 4.516 4.350 -0.060 0.000 0.320 99 T C 1.018 175.634 174.700 -0.141 0.000 1.046 99 T CA -0.237 61.825 62.100 -0.063 0.000 0.983 99 T CB 0.983 69.719 68.868 -0.220 0.000 1.183 99 T HN 0.809 nan 8.240 nan 0.000 0.522 100 K N -0.040 120.200 120.400 -0.266 0.000 2.025 100 K HA -0.005 4.279 4.320 -0.060 0.000 0.207 100 K C 2.578 178.993 176.600 -0.310 0.000 1.049 100 K CA 1.080 57.002 56.287 -0.609 0.000 0.933 100 K CB -0.932 31.238 32.500 -0.550 0.000 0.714 100 K HN 0.671 nan 8.250 nan 0.000 0.438 101 A N 1.929 124.639 122.820 -0.183 0.000 1.873 101 A HA -0.247 4.037 4.320 -0.060 0.000 0.218 101 A C 1.724 179.229 177.584 -0.130 0.000 1.193 101 A CA 2.215 54.178 52.037 -0.123 0.000 0.629 101 A CB -0.888 18.062 19.000 -0.083 0.000 0.826 101 A HN 0.440 nan 8.150 nan 0.000 0.447 102 D N -0.090 120.227 120.400 -0.138 0.000 2.126 102 D HA -0.194 4.410 4.640 -0.060 0.000 0.190 102 D C 1.942 178.136 176.300 -0.177 0.000 1.001 102 D CA 1.314 55.235 54.000 -0.133 0.000 0.841 102 D CB -0.526 40.207 40.800 -0.113 0.000 0.949 102 D HN 0.436 nan 8.370 nan 0.000 0.446 103 L N 0.328 121.425 121.223 -0.211 0.000 1.955 103 L HA -0.212 4.092 4.340 -0.060 0.000 0.213 103 L C 2.642 179.368 176.870 -0.241 0.000 1.072 103 L CA 1.075 55.753 54.840 -0.270 0.000 0.755 103 L CB -0.328 41.597 42.059 -0.223 0.000 0.888 103 L HN 0.036 nan 8.230 nan 0.000 0.432 104 I N 0.002 120.464 120.570 -0.180 0.000 2.151 104 I HA -0.361 3.774 4.170 -0.060 0.000 0.243 104 I C 2.115 178.194 176.117 -0.062 0.000 1.080 104 I CA 1.489 62.706 61.300 -0.139 0.000 1.339 104 I CB -0.341 37.556 38.000 -0.172 0.000 1.039 104 I HN 0.400 nan 8.210 nan 0.000 0.409 105 N N 0.331 118.992 118.700 -0.066 0.000 2.300 105 N HA -0.095 4.609 4.740 -0.060 0.000 0.179 105 N C 1.528 177.016 175.510 -0.038 0.000 1.016 105 N CA 0.928 53.963 53.050 -0.025 0.000 0.876 105 N CB -0.421 38.049 38.487 -0.028 0.000 0.979 105 N HN 0.330 nan 8.380 nan 0.000 0.432 106 N N 0.383 119.016 118.700 -0.112 0.000 2.333 106 N HA 0.104 4.808 4.740 -0.060 0.000 0.178 106 N C 0.366 175.753 175.510 -0.205 0.000 1.018 106 N CA 0.371 53.332 53.050 -0.148 0.000 0.882 106 N CB 0.383 38.746 38.487 -0.206 0.000 0.984 106 N HN 0.229 nan 8.380 nan 0.000 0.434 107 L N -0.316 120.722 121.223 -0.310 0.000 3.096 107 L HA 0.431 4.735 4.340 -0.060 0.000 0.247 107 L C 1.022 177.850 176.870 -0.068 0.000 1.321 107 L CA -0.285 54.299 54.840 -0.426 0.000 1.044 107 L CB 0.430 41.763 42.059 -1.210 0.000 1.434 107 L HN 0.123 nan 8.230 nan 0.000 0.533 108 G N -0.885 108.046 108.800 0.219 0.000 3.134 108 G HA2 -0.249 3.675 3.960 -0.060 0.000 0.195 108 G HA3 -0.249 3.675 3.960 -0.060 0.000 0.195 108 G C 0.873 176.093 174.900 0.534 0.000 1.054 108 G CA 0.272 45.701 45.100 0.549 0.000 0.828 108 G HN 0.165 nan 8.290 nan 0.000 0.462 109 T N 0.930 115.718 114.554 0.389 0.000 2.737 109 T HA 0.181 4.495 4.350 -0.060 0.000 0.265 109 T C 1.034 175.862 174.700 0.214 0.000 1.038 109 T CA 1.347 63.635 62.100 0.313 0.000 1.144 109 T CB -0.107 68.893 68.868 0.220 0.000 0.866 109 T HN 0.177 nan 8.240 nan 0.000 0.434 110 I N 0.939 121.606 120.570 0.162 0.000 2.499 110 I HA 0.457 4.591 4.170 -0.060 0.000 0.296 110 I C 0.401 176.591 176.117 0.121 0.000 0.992 110 I CA -0.993 60.377 61.300 0.116 0.000 1.297 110 I CB 0.990 39.036 38.000 0.076 0.000 1.410 110 I HN 0.114 nan 8.210 nan 0.000 0.507 111 A N 6.143 129.020 122.820 0.095 0.000 2.425 111 A HA 0.405 4.689 4.320 -0.060 0.000 0.249 111 A C -0.034 177.596 177.584 0.076 0.000 1.084 111 A CA -0.362 51.724 52.037 0.083 0.000 0.781 111 A CB 0.109 19.148 19.000 0.065 0.000 1.019 111 A HN 0.525 nan 8.150 nan 0.000 0.490 112 K N 1.592 122.037 120.400 0.075 0.000 2.138 112 K HA 0.328 4.612 4.320 -0.060 0.000 0.263 112 K C 1.057 177.700 176.600 0.073 0.000 0.965 112 K CA -0.334 56.000 56.287 0.079 0.000 0.868 112 K CB 1.659 34.218 32.500 0.099 0.000 1.083 112 K HN 0.699 nan 8.250 nan 0.000 0.443 113 S N 1.193 116.936 115.700 0.071 0.000 2.383 113 S HA -0.144 4.290 4.470 -0.060 0.000 0.229 113 S C 1.731 176.394 174.600 0.105 0.000 1.030 113 S CA 1.688 59.933 58.200 0.075 0.000 1.002 113 S CB -0.056 63.183 63.200 0.064 0.000 0.829 113 S HN 0.868 nan 8.310 nan 0.000 0.467 114 G N 1.129 110.011 108.800 0.135 0.000 2.572 114 G HA2 -0.065 3.859 3.960 -0.060 0.000 0.216 114 G HA3 -0.065 3.859 3.960 -0.060 0.000 0.216 114 G C 1.299 176.299 174.900 0.167 0.000 1.133 114 G CA 1.054 46.287 45.100 0.222 0.000 0.791 114 G HN 0.492 nan 8.290 nan 0.000 0.538 115 T N 1.491 116.104 114.554 0.099 0.000 2.607 115 T HA -0.170 4.144 4.350 -0.060 0.000 0.267 115 T C 2.296 177.000 174.700 0.008 0.000 1.049 115 T CA 1.665 63.797 62.100 0.052 0.000 1.162 115 T CB -0.192 68.682 68.868 0.011 0.000 0.863 115 T HN 0.337 nan 8.240 nan 0.000 0.424 116 K N 1.431 121.833 120.400 0.004 0.000 2.009 116 K HA 0.018 4.302 4.320 -0.060 0.000 0.210 116 K C 2.750 179.311 176.600 -0.065 0.000 1.049 116 K CA 1.290 57.561 56.287 -0.026 0.000 0.929 116 K CB -0.503 31.995 32.500 -0.002 0.000 0.714 116 K HN 0.317 nan 8.250 nan 0.000 0.440 117 A N 1.168 123.965 122.820 -0.040 0.000 1.865 117 A HA -0.209 4.075 4.320 -0.060 0.000 0.217 117 A C 2.094 179.432 177.584 -0.410 0.000 1.191 117 A CA 1.535 53.514 52.037 -0.096 0.000 0.623 117 A CB -0.861 18.215 19.000 0.126 0.000 0.826 117 A HN 0.358 nan 8.150 nan 0.000 0.444 118 F N 0.371 119.827 119.950 -0.824 0.000 2.126 118 F HA -0.186 4.316 4.527 -0.041 0.000 0.299 118 F C 2.334 177.849 175.800 -0.475 0.000 1.096 118 F CA 1.851 59.236 58.000 -1.025 0.000 1.255 118 F CB -0.383 38.168 39.000 -0.749 0.000 0.997 118 F HN 0.162 nan 8.300 nan 0.000 0.479 119 M N -0.452 118.899 119.600 -0.415 0.000 2.159 119 M HA -0.223 4.221 4.480 -0.060 0.000 0.263 119 M C 2.256 178.355 176.300 -0.334 0.000 1.063 119 M CA 1.802 56.867 55.300 -0.392 0.000 1.110 119 M CB -0.645 31.834 32.600 -0.201 0.000 1.374 119 M HN 0.227 nan 8.290 nan 0.000 0.411 120 E N 0.402 120.447 120.200 -0.259 0.000 2.028 120 E HA -0.159 4.155 4.350 -0.060 0.000 0.191 120 E C 2.052 178.538 176.600 -0.190 0.000 0.988 120 E CA 1.209 57.505 56.400 -0.173 0.000 0.799 120 E CB -0.021 29.611 29.700 -0.113 0.000 0.755 120 E HN 0.462 nan 8.360 nan 0.000 0.447 121 A N 1.238 123.912 122.820 -0.244 0.000 1.958 121 A HA -0.220 4.064 4.320 -0.060 0.000 0.221 121 A C 2.183 179.643 177.584 -0.208 0.000 1.178 121 A CA 1.330 53.262 52.037 -0.175 0.000 0.642 121 A CB -0.729 18.186 19.000 -0.142 0.000 0.816 121 A HN 0.245 nan 8.150 nan 0.000 0.453 122 L N -1.664 119.319 121.223 -0.399 0.000 2.056 122 L HA -0.215 4.089 4.340 -0.060 0.000 0.207 122 L C 2.834 179.633 176.870 -0.118 0.000 1.078 122 L CA 1.590 56.245 54.840 -0.309 0.000 0.749 122 L CB -0.553 41.217 42.059 -0.481 0.000 0.901 122 L HN 0.448 nan 8.230 nan 0.000 0.433 123 Q N -0.293 119.432 119.800 -0.126 0.000 2.224 123 Q HA -0.102 4.202 4.340 -0.060 0.000 0.203 123 Q C 2.194 178.170 176.000 -0.040 0.000 0.970 123 Q CA 1.374 57.138 55.803 -0.065 0.000 0.865 123 Q CB -0.141 28.555 28.738 -0.070 0.000 0.922 123 Q HN 0.510 nan 8.270 nan 0.000 0.445 124 A N -0.301 122.492 122.820 -0.045 0.000 2.167 124 A HA 0.266 4.550 4.320 -0.060 0.000 0.214 124 A C 1.383 178.968 177.584 0.001 0.000 1.151 124 A CA 0.878 52.905 52.037 -0.017 0.000 0.735 124 A CB -0.207 18.785 19.000 -0.012 0.000 0.802 124 A HN 0.425 nan 8.150 nan 0.000 0.467 125 G N -2.145 106.657 108.800 0.002 0.000 2.145 125 G HA2 0.210 4.135 3.960 -0.060 0.000 0.176 125 G HA3 0.210 4.135 3.960 -0.060 0.000 0.176 125 G C 0.256 175.184 174.900 0.047 0.000 1.013 125 G CA 0.109 45.227 45.100 0.031 0.000 0.689 125 G HN 1.412 nan 8.290 nan 0.000 0.506 126 A N -0.279 122.560 122.820 0.030 0.000 2.351 126 A HA 0.592 4.876 4.320 -0.060 0.000 0.257 126 A C 0.385 178.021 177.584 0.087 0.000 1.087 126 A CA 0.367 52.445 52.037 0.068 0.000 0.798 126 A CB 0.447 19.501 19.000 0.090 0.000 1.033 126 A HN 0.450 nan 8.150 nan 0.000 0.488 127 D N 0.520 120.990 120.400 0.117 0.000 2.390 127 D HA 0.129 4.733 4.640 -0.060 0.000 0.249 127 D C 1.125 177.500 176.300 0.125 0.000 1.144 127 D CA -0.202 53.865 54.000 0.111 0.000 0.880 127 D CB 0.503 41.364 40.800 0.102 0.000 1.182 127 D HN 0.318 nan 8.370 nan 0.000 0.451 128 I N 3.215 123.810 120.570 0.041 0.000 2.381 128 I HA -0.257 3.877 4.170 -0.060 0.000 0.255 128 I C 2.064 178.230 176.117 0.082 0.000 1.140 128 I CA 1.468 62.757 61.300 -0.018 0.000 1.404 128 I CB -0.584 37.275 38.000 -0.235 0.000 1.075 128 I HN 0.472 nan 8.210 nan 0.000 0.433 129 S N -0.371 115.366 115.700 0.061 0.000 2.440 129 S HA -0.193 4.241 4.470 -0.060 0.000 0.238 129 S C 1.964 176.584 174.600 0.033 0.000 1.010 129 S CA 1.265 59.484 58.200 0.033 0.000 0.972 129 S CB -0.245 62.980 63.200 0.043 0.000 0.774 129 S HN 0.444 nan 8.310 nan 0.000 0.501 130 M N 0.620 120.293 119.600 0.122 0.000 2.460 130 M HA 0.037 4.482 4.480 -0.060 0.000 0.263 130 M C 1.982 178.235 176.300 -0.078 0.000 1.071 130 M CA 0.592 55.975 55.300 0.138 0.000 1.096 130 M CB -1.228 31.628 32.600 0.427 0.000 1.408 130 M HN 0.437 nan 8.290 nan 0.000 0.463 131 I N 0.947 121.319 120.570 -0.330 0.000 2.147 131 I HA -0.329 3.806 4.170 -0.060 0.000 0.245 131 I C 2.284 178.145 176.117 -0.427 0.000 1.059 131 I CA 1.991 62.781 61.300 -0.850 0.000 1.320 131 I CB -0.387 37.367 38.000 -0.410 0.000 1.021 131 I HN 0.346 nan 8.210 nan 0.000 0.415 132 G N -0.908 107.765 108.800 -0.212 0.000 2.440 132 G HA2 -0.305 3.619 3.960 -0.060 0.000 0.218 132 G HA3 -0.305 3.619 3.960 -0.060 0.000 0.218 132 G C 1.484 176.304 174.900 -0.133 0.000 1.154 132 G CA 0.797 45.818 45.100 -0.132 0.000 0.767 132 G HN 0.505 nan 8.290 nan 0.000 0.552 133 Q N -0.785 118.914 119.800 -0.168 0.000 2.181 133 Q HA -0.031 4.273 4.340 -0.060 0.000 0.205 133 Q C 1.738 177.542 176.000 -0.327 0.000 0.980 133 Q CA 0.937 56.589 55.803 -0.252 0.000 0.862 133 Q CB -0.180 28.362 28.738 -0.328 0.000 0.905 133 Q HN 0.605 nan 8.270 nan 0.000 0.429 134 F N -0.964 118.868 119.950 -0.197 0.000 2.731 134 F HA 0.177 4.677 4.527 -0.046 0.000 0.304 134 F C 1.429 177.167 175.800 -0.104 0.000 1.133 134 F CA 0.491 58.405 58.000 -0.144 0.000 1.380 134 F CB 0.500 39.389 39.000 -0.185 0.000 1.079 134 F HN 0.143 nan 8.300 nan 0.000 0.550 135 G N 0.322 109.131 108.800 0.016 0.000 2.162 135 G HA2 -0.309 3.615 3.960 -0.060 0.000 0.260 135 G HA3 -0.309 3.615 3.960 -0.060 0.000 0.260 135 G C 0.607 175.547 174.900 0.066 0.000 0.976 135 G CA 0.535 45.653 45.100 0.029 0.000 0.655 135 G HN 0.542 nan 8.290 nan 0.000 0.533 136 V N -2.222 117.727 119.914 0.058 0.000 2.988 136 V HA 0.702 4.786 4.120 -0.060 0.000 0.356 136 V C 1.886 178.069 176.094 0.149 0.000 1.380 136 V CA 0.915 63.327 62.300 0.187 0.000 1.184 136 V CB 0.030 31.967 31.823 0.190 0.000 1.204 136 V HN 0.754 nan 8.190 nan 0.000 0.530 137 G N 0.707 109.520 108.800 0.021 0.000 2.479 137 G HA2 -0.278 3.647 3.960 -0.060 0.000 0.220 137 G HA3 -0.278 3.647 3.960 -0.060 0.000 0.220 137 G C 1.124 176.006 174.900 -0.030 0.000 1.115 137 G CA 1.185 46.269 45.100 -0.027 0.000 0.757 137 G HN 0.640 nan 8.290 nan 0.000 0.560 138 F N 0.918 120.754 119.950 -0.191 0.000 2.269 138 F HA -0.019 4.470 4.527 -0.064 0.000 0.301 138 F C 1.919 177.508 175.800 -0.351 0.000 1.082 138 F CA 0.456 58.247 58.000 -0.348 0.000 1.360 138 F CB -0.161 38.502 39.000 -0.562 0.000 1.041 138 F HN 0.219 nan 8.300 nan 0.000 0.512 139 Y N 0.419 120.572 120.300 -0.245 0.000 2.616 139 Y HA -0.042 4.468 4.550 -0.067 0.000 0.296 139 Y C 2.735 178.566 175.900 -0.115 0.000 1.154 139 Y CA 0.764 58.745 58.100 -0.198 0.000 1.325 139 Y CB -1.189 37.241 38.460 -0.050 0.000 1.007 139 Y HN 0.224 nan 8.280 nan 0.000 0.542 140 S N -0.547 115.116 115.700 -0.062 0.000 2.500 140 S HA -0.154 4.280 4.470 -0.060 0.000 0.239 140 S C 2.177 176.715 174.600 -0.104 0.000 0.989 140 S CA 0.627 58.803 58.200 -0.039 0.000 0.951 140 S CB -0.460 62.725 63.200 -0.025 0.000 0.759 140 S HN 0.374 nan 8.310 nan 0.000 0.523 141 A N 0.843 123.498 122.820 -0.275 0.000 1.969 141 A HA 0.074 4.359 4.320 -0.060 0.000 0.218 141 A C 1.673 178.958 177.584 -0.498 0.000 1.169 141 A CA 0.937 52.713 52.037 -0.434 0.000 0.635 141 A CB -0.998 17.602 19.000 -0.666 0.000 0.810 141 A HN 0.649 nan 8.150 nan 0.000 0.445 142 Y N -0.003 120.189 120.300 -0.179 0.000 2.578 142 Y HA 0.124 4.636 4.550 -0.064 0.000 0.297 142 Y C 1.692 177.541 175.900 -0.085 0.000 1.176 142 Y CA 0.236 58.277 58.100 -0.097 0.000 1.315 142 Y CB -0.426 38.012 38.460 -0.037 0.000 1.031 142 Y HN 0.205 nan 8.280 nan 0.000 0.524 143 L N -0.853 120.340 121.223 -0.050 0.000 2.240 143 L HA -0.086 4.218 4.340 -0.060 0.000 0.211 143 L C 1.926 178.714 176.870 -0.138 0.000 1.106 143 L CA 0.933 55.741 54.840 -0.053 0.000 0.793 143 L CB -0.142 41.872 42.059 -0.076 0.000 0.927 143 L HN 0.293 nan 8.230 nan 0.000 0.446 144 V N -5.012 114.716 119.914 -0.311 0.000 3.612 144 V HA 0.501 4.585 4.120 -0.060 0.000 0.268 144 V C 0.625 176.572 176.094 -0.247 0.000 1.365 144 V CA 0.016 62.102 62.300 -0.356 0.000 1.044 144 V CB 0.211 31.548 31.823 -0.810 0.000 0.820 144 V HN 0.079 nan 8.190 nan 0.000 0.444 145 A N 1.309 123.983 122.820 -0.244 0.000 2.342 145 A HA 0.708 4.992 4.320 -0.060 0.000 0.323 145 A C 0.755 178.330 177.584 -0.015 0.000 1.125 145 A CA 0.072 52.010 52.037 -0.164 0.000 0.785 145 A CB 1.248 20.078 19.000 -0.284 0.000 1.221 145 A HN 0.525 nan 8.150 nan 0.000 0.463 146 E N 1.536 121.780 120.200 0.074 0.000 2.318 146 E HA 0.101 4.415 4.350 -0.060 0.000 0.193 146 E C 0.450 177.180 176.600 0.218 0.000 0.998 146 E CA 0.512 57.005 56.400 0.156 0.000 0.859 146 E CB 0.252 30.019 29.700 0.113 0.000 0.812 146 E HN 0.480 nan 8.360 nan 0.000 0.492 147 K N 0.627 121.137 120.400 0.183 0.000 2.527 147 K HA 0.446 4.730 4.320 -0.060 0.000 0.260 147 K C -1.923 174.820 176.600 0.239 0.000 0.937 147 K CA -0.747 55.672 56.287 0.220 0.000 0.826 147 K CB 2.734 35.261 32.500 0.045 0.000 1.359 147 K HN -0.043 nan 8.250 nan 0.000 0.434 148 V N 2.025 122.121 119.914 0.303 0.000 2.638 148 V HA 0.451 4.535 4.120 -0.060 0.000 0.306 148 V C -0.891 175.500 176.094 0.495 0.000 1.052 148 V CA -0.728 61.760 62.300 0.313 0.000 0.885 148 V CB 2.113 34.005 31.823 0.115 0.000 0.999 148 V HN 0.883 nan 8.190 nan 0.000 0.424 149 T N 3.647 118.454 114.554 0.421 0.000 2.807 149 T HA 0.655 4.969 4.350 -0.060 0.000 0.279 149 T C -0.631 174.270 174.700 0.335 0.000 0.993 149 T CA -0.461 61.884 62.100 0.407 0.000 0.970 149 T CB 1.749 70.806 68.868 0.314 0.000 0.950 149 T HN 0.370 nan 8.240 nan 0.000 0.441 150 V N 4.999 125.131 119.914 0.363 0.000 2.407 150 V HA 0.457 4.541 4.120 -0.060 0.000 0.291 150 V C -0.516 175.667 176.094 0.148 0.000 1.018 150 V CA -0.873 61.517 62.300 0.151 0.000 0.842 150 V CB 1.346 33.116 31.823 -0.088 0.000 0.996 150 V HN 0.751 nan 8.190 nan 0.000 0.426 151 I N 3.848 124.473 120.570 0.091 0.000 2.354 151 I HA 0.571 4.705 4.170 -0.060 0.000 0.292 151 I C 0.128 176.275 176.117 0.049 0.000 0.989 151 I CA 0.093 61.444 61.300 0.086 0.000 1.188 151 I CB 1.628 39.667 38.000 0.065 0.000 1.342 151 I HN 0.616 nan 8.210 nan 0.000 0.457 152 T N 5.515 120.115 114.554 0.077 0.000 2.933 152 T HA 0.524 4.838 4.350 -0.060 0.000 0.305 152 T C -1.095 173.658 174.700 0.087 0.000 1.092 152 T CA -0.636 61.501 62.100 0.061 0.000 1.008 152 T CB 1.812 70.708 68.868 0.046 0.000 1.102 152 T HN 0.586 nan 8.240 nan 0.000 0.469 153 K N 2.679 123.114 120.400 0.058 0.000 2.613 153 K HA 0.468 4.752 4.320 -0.060 0.000 0.248 153 K C -1.644 175.002 176.600 0.076 0.000 0.959 153 K CA -0.608 55.714 56.287 0.059 0.000 0.855 153 K CB 0.818 33.324 32.500 0.009 0.000 1.143 153 K HN 0.772 nan 8.250 nan 0.000 0.437 154 H N 2.337 121.430 119.070 0.038 0.000 2.457 154 H HA 0.428 4.948 4.556 -0.061 0.000 0.335 154 H C -0.437 174.906 175.328 0.025 0.000 1.115 154 H CA -0.590 55.477 56.048 0.030 0.000 1.219 154 H CB 0.903 30.692 29.762 0.045 0.000 1.471 154 H HN 0.733 nan 8.280 nan 0.000 0.491 155 N N 3.696 122.435 118.700 0.065 0.000 2.356 155 N HA -0.114 4.590 4.740 -0.060 0.000 0.252 155 N C -0.578 175.076 175.510 0.240 0.000 1.241 155 N CA 0.862 53.985 53.050 0.122 0.000 0.861 155 N CB 0.256 38.760 38.487 0.029 0.000 1.075 155 N HN 0.752 nan 8.380 nan 0.000 0.461 156 D N -0.191 120.282 120.400 0.122 0.000 3.090 156 D HA -0.158 4.446 4.640 -0.060 0.000 0.215 156 D C -0.892 175.459 176.300 0.085 0.000 1.140 156 D CA 1.251 55.306 54.000 0.091 0.000 0.937 156 D CB -0.802 40.052 40.800 0.089 0.000 1.108 156 D HN 0.592 nan 8.370 nan 0.000 0.420 157 D N -0.694 119.766 120.400 0.100 0.000 2.643 157 D HA 0.233 4.837 4.640 -0.060 0.000 0.283 157 D C -0.397 175.927 176.300 0.041 0.000 1.242 157 D CA -0.421 53.639 54.000 0.099 0.000 0.863 157 D CB 1.283 42.174 40.800 0.151 0.000 1.382 157 D HN -0.070 nan 8.370 nan 0.000 0.444 158 E N 0.028 120.202 120.200 -0.043 0.000 2.561 158 E HA 0.270 4.585 4.350 -0.060 0.000 0.254 158 E C -0.452 175.913 176.600 -0.392 0.000 1.213 158 E CA -0.654 55.612 56.400 -0.223 0.000 0.995 158 E CB 0.650 30.178 29.700 -0.287 0.000 1.233 158 E HN 0.402 nan 8.360 nan 0.000 0.556 159 Q N -0.116 119.445 119.800 -0.398 0.000 2.241 159 Q HA 0.320 4.624 4.340 -0.060 0.000 0.254 159 Q C -1.658 174.039 176.000 -0.504 0.000 0.917 159 Q CA -0.438 55.184 55.803 -0.302 0.000 0.919 159 Q CB 0.712 29.375 28.738 -0.125 0.000 1.237 159 Q HN 0.440 nan 8.270 nan 0.000 0.434 160 Y N 0.528 120.861 120.300 0.056 0.000 2.562 160 Y HA 0.738 5.252 4.550 -0.060 0.000 0.343 160 Y C -0.327 175.630 175.900 0.094 0.000 1.025 160 Y CA -0.935 57.212 58.100 0.078 0.000 1.082 160 Y CB 2.250 40.761 38.460 0.084 0.000 1.264 160 Y HN 0.693 nan 8.280 nan 0.000 0.478 161 A N 1.430 124.428 122.820 0.297 0.000 2.355 161 A HA 0.677 4.962 4.320 -0.060 0.000 0.317 161 A C -2.015 175.778 177.584 0.349 0.000 1.094 161 A CA -0.626 51.566 52.037 0.258 0.000 0.764 161 A CB 0.775 19.887 19.000 0.187 0.000 1.230 161 A HN 0.876 nan 8.150 nan 0.000 0.448 162 W N 1.762 123.135 121.300 0.121 0.000 2.883 162 W HA 0.685 5.312 4.660 -0.056 0.000 0.335 162 W C -0.823 175.788 176.519 0.154 0.000 1.083 162 W CA -0.269 57.150 57.345 0.122 0.000 1.233 162 W CB 1.252 30.715 29.460 0.006 0.000 1.412 162 W HN 0.800 nan 8.180 nan 0.000 0.490 163 E N 3.860 124.017 120.200 -0.070 0.000 2.343 163 E HA 0.524 4.839 4.350 -0.060 0.000 0.278 163 E C -1.791 174.543 176.600 -0.444 0.000 0.910 163 E CA -0.629 55.736 56.400 -0.059 0.000 0.757 163 E CB 2.319 32.057 29.700 0.064 0.000 1.218 163 E HN 0.295 nan 8.360 nan 0.000 0.435 164 S N 1.546 117.146 115.700 -0.166 0.000 2.535 164 S HA 0.380 4.815 4.470 -0.060 0.000 0.272 164 S C -0.939 173.831 174.600 0.283 0.000 1.149 164 S CA -0.519 57.689 58.200 0.013 0.000 0.888 164 S CB 1.726 64.961 63.200 0.057 0.000 1.110 164 S HN 0.333 nan 8.310 nan 0.000 0.463 165 S N 2.480 118.304 115.700 0.208 0.000 2.601 165 S HA 0.640 5.074 4.470 -0.060 0.000 0.244 165 S C 0.805 175.506 174.600 0.167 0.000 1.001 165 S CA 0.239 58.569 58.200 0.216 0.000 0.984 165 S CB -0.118 63.149 63.200 0.111 0.000 0.842 165 S HN 1.583 nan 8.310 nan 0.000 0.474 166 A N 1.334 124.241 122.820 0.144 0.000 5.570 166 A HA 0.104 4.388 4.320 -0.060 0.000 0.277 166 A C 1.377 179.034 177.584 0.122 0.000 2.110 166 A CA 0.548 52.594 52.037 0.015 0.000 0.715 166 A CB -1.912 16.963 19.000 -0.208 0.000 1.145 166 A HN 1.803 nan 8.150 nan 0.000 0.356 167 G N -1.487 107.347 108.800 0.057 0.000 2.203 167 G HA2 0.333 4.257 3.960 -0.060 0.000 0.263 167 G HA3 0.333 4.257 3.960 -0.060 0.000 0.263 167 G C 1.381 176.352 174.900 0.117 0.000 1.012 167 G CA 1.040 46.181 45.100 0.068 0.000 0.749 167 G HN 3.158 nan 8.290 nan 0.000 0.512 168 G N -2.080 106.848 108.800 0.214 0.000 2.153 168 G HA2 0.082 4.006 3.960 -0.060 0.000 0.252 168 G HA3 0.082 4.006 3.960 -0.060 0.000 0.252 168 G C 0.386 175.506 174.900 0.366 0.000 0.994 168 G CA 1.558 46.864 45.100 0.344 0.000 0.698 168 G HN 2.236 nan 8.290 nan 0.000 0.521 169 S N -0.900 114.970 115.700 0.283 0.000 2.595 169 S HA 0.933 5.367 4.470 -0.060 0.000 0.281 169 S C -0.735 173.770 174.600 -0.159 0.000 1.117 169 S CA -0.003 58.163 58.200 -0.056 0.000 0.873 169 S CB 1.645 64.810 63.200 -0.058 0.000 1.108 169 S HN 1.675 nan 8.310 nan 0.000 0.477 170 F N -0.023 119.644 119.950 -0.472 0.000 2.654 170 F HA 0.770 5.263 4.527 -0.056 0.000 0.308 170 F C -0.626 174.968 175.800 -0.343 0.000 1.108 170 F CA -0.641 56.996 58.000 -0.605 0.000 0.957 170 F CB 1.229 39.539 39.000 -1.151 0.000 1.309 170 F HN 0.602 nan 8.300 nan 0.000 0.446 171 T N 0.076 114.537 114.554 -0.155 0.000 2.912 171 T HA 0.854 5.168 4.350 -0.060 0.000 0.288 171 T C -1.515 173.256 174.700 0.118 0.000 1.030 171 T CA -0.787 61.313 62.100 0.001 0.000 1.020 171 T CB 1.744 70.600 68.868 -0.020 0.000 1.056 171 T HN 0.810 nan 8.240 nan 0.000 0.480 172 V N 2.834 122.902 119.914 0.256 0.000 2.789 172 V HA 0.818 4.902 4.120 -0.060 0.000 0.311 172 V C -0.443 175.806 176.094 0.258 0.000 1.073 172 V CA -1.013 61.464 62.300 0.295 0.000 0.921 172 V CB 1.952 33.965 31.823 0.316 0.000 1.009 172 V HN 1.192 nan 8.190 nan 0.000 0.426 173 R N 0.920 121.581 120.500 0.268 0.000 2.643 173 R HA 0.549 4.853 4.340 -0.060 0.000 0.269 173 R C -0.660 175.791 176.300 0.252 0.000 1.037 173 R CA -0.638 55.596 56.100 0.224 0.000 0.894 173 R CB 1.681 32.062 30.300 0.136 0.000 1.238 173 R HN 0.669 nan 8.270 nan 0.000 0.459 174 T N -0.676 113.989 114.554 0.184 0.000 2.817 174 T HA 0.021 4.335 4.350 -0.060 0.000 0.295 174 T C -0.029 174.670 174.700 -0.002 0.000 0.958 174 T CA -0.329 61.783 62.100 0.019 0.000 1.157 174 T CB 0.566 69.417 68.868 -0.029 0.000 0.898 174 T HN 0.559 nan 8.240 nan 0.000 0.536 175 D N 2.882 123.254 120.400 -0.047 0.000 2.343 175 D HA 0.203 4.808 4.640 -0.060 0.000 0.255 175 D C 1.518 177.805 176.300 -0.023 0.000 1.187 175 D CA 0.024 54.020 54.000 -0.007 0.000 0.875 175 D CB 1.093 41.896 40.800 0.005 0.000 1.136 175 D HN 0.720 nan 8.370 nan 0.000 0.469 176 T N 0.400 114.954 114.554 -0.001 0.000 3.044 176 T HA 0.204 4.518 4.350 -0.060 0.000 0.255 176 T C 1.383 176.083 174.700 -0.001 0.000 1.073 176 T CA 0.070 62.168 62.100 -0.004 0.000 1.125 176 T CB -0.311 68.559 68.868 0.004 0.000 0.908 176 T HN 0.323 nan 8.240 nan 0.000 0.480 177 G N 1.249 110.054 108.800 0.008 0.000 2.597 177 G HA2 0.121 4.045 3.960 -0.060 0.000 0.283 177 G HA3 0.121 4.045 3.960 -0.060 0.000 0.283 177 G C -0.250 174.651 174.900 0.002 0.000 1.319 177 G CA -0.602 44.505 45.100 0.010 0.000 1.054 177 G HN 0.617 nan 8.290 nan 0.000 0.583 178 E N 0.376 120.577 120.200 0.002 0.000 2.652 178 E HA 0.038 4.352 4.350 -0.060 0.000 0.255 178 E C -1.960 174.635 176.600 -0.009 0.000 0.952 178 E CA -0.940 55.456 56.400 -0.006 0.000 0.947 178 E CB 0.253 29.948 29.700 -0.009 0.000 0.912 178 E HN 0.033 nan 8.360 nan 0.000 0.489 179 P HA 0.061 nan 4.420 nan 0.000 0.278 179 P C -0.120 177.171 177.300 -0.015 0.000 1.238 179 P CA 0.000 63.091 63.100 -0.016 0.000 0.794 179 P CB 0.662 32.352 31.700 -0.017 0.000 0.955 180 M N -0.197 119.394 119.600 -0.015 0.000 2.416 180 M HA 0.359 4.803 4.480 -0.060 0.000 0.337 180 M C 1.076 177.370 176.300 -0.011 0.000 1.074 180 M CA 0.220 55.512 55.300 -0.014 0.000 0.968 180 M CB 0.029 32.618 32.600 -0.017 0.000 1.472 180 M HN 0.490 nan 8.290 nan 0.000 0.539 181 G N 2.668 111.461 108.800 -0.012 0.000 4.328 181 G HA2 -0.354 3.570 3.960 -0.060 0.000 0.222 181 G HA3 -0.354 3.570 3.960 -0.060 0.000 0.222 181 G C 0.332 175.222 174.900 -0.017 0.000 1.366 181 G CA 0.991 46.084 45.100 -0.012 0.000 1.115 181 G HN 0.693 nan 8.290 nan 0.000 0.667 182 R N -0.299 120.189 120.500 -0.020 0.000 2.764 182 R HA 0.538 4.842 4.340 -0.060 0.000 0.250 182 R C -0.086 176.190 176.300 -0.040 0.000 1.122 182 R CA 0.693 56.772 56.100 -0.035 0.000 1.022 182 R CB 0.505 30.772 30.300 -0.055 0.000 1.266 182 R HN 2.224 nan 8.270 nan 0.000 0.454 183 G N 1.101 109.874 108.800 -0.045 0.000 2.315 183 G HA2 0.036 3.960 3.960 -0.060 0.000 0.296 183 G HA3 0.036 3.960 3.960 -0.060 0.000 0.296 183 G C -1.510 173.366 174.900 -0.041 0.000 1.289 183 G CA -0.516 44.551 45.100 -0.054 0.000 0.996 183 G HN 0.523 nan 8.290 nan 0.000 0.487 184 T N 0.455 114.975 114.554 -0.056 0.000 2.893 184 T HA 0.687 5.001 4.350 -0.060 0.000 0.291 184 T C -0.490 174.179 174.700 -0.052 0.000 1.028 184 T CA -0.584 61.484 62.100 -0.053 0.000 0.995 184 T CB 2.013 70.831 68.868 -0.083 0.000 1.051 184 T HN 0.680 nan 8.240 nan 0.000 0.470 185 K N 2.039 122.420 120.400 -0.032 0.000 2.397 185 K HA 0.675 4.960 4.320 -0.060 0.000 0.253 185 K C -1.721 174.876 176.600 -0.005 0.000 0.932 185 K CA -0.663 55.608 56.287 -0.027 0.000 0.795 185 K CB 1.558 34.047 32.500 -0.018 0.000 1.159 185 K HN 0.377 nan 8.250 nan 0.000 0.424 186 V N 5.978 125.889 119.914 -0.006 0.000 2.409 186 V HA 0.427 4.511 4.120 -0.060 0.000 0.291 186 V C -0.354 175.751 176.094 0.018 0.000 1.020 186 V CA -0.782 61.533 62.300 0.026 0.000 0.848 186 V CB 1.360 33.198 31.823 0.026 0.000 0.990 186 V HN 0.667 nan 8.190 nan 0.000 0.430 187 I N 5.966 126.562 120.570 0.043 0.000 2.330 187 I HA 0.401 4.535 4.170 -0.060 0.000 0.289 187 I C -0.407 175.678 176.117 -0.054 0.000 1.001 187 I CA -0.231 61.051 61.300 -0.029 0.000 1.193 187 I CB 1.195 39.191 38.000 -0.006 0.000 1.345 187 I HN 0.324 nan 8.210 nan 0.000 0.461 188 L N 6.612 127.756 121.223 -0.132 0.000 2.272 188 L HA 0.361 4.665 4.340 -0.060 0.000 0.289 188 L C -0.605 176.128 176.870 -0.229 0.000 1.032 188 L CA -0.715 54.046 54.840 -0.132 0.000 0.810 188 L CB 0.601 42.577 42.059 -0.137 0.000 1.205 188 L HN 0.566 nan 8.230 nan 0.000 0.422 189 H N 3.916 122.968 119.070 -0.030 0.000 2.818 189 H HA 0.310 4.830 4.556 -0.060 0.000 0.269 189 H C -0.073 175.239 175.328 -0.026 0.000 1.277 189 H CA -0.437 55.608 56.048 -0.005 0.000 1.290 189 H CB 0.278 30.054 29.762 0.025 0.000 1.479 189 H HN 0.380 nan 8.280 nan 0.000 0.507 190 L N 2.351 123.584 121.223 0.016 0.000 2.506 190 L HA -0.012 4.292 4.340 -0.060 0.000 0.281 190 L C 0.796 177.687 176.870 0.035 0.000 1.228 190 L CA 0.316 55.152 54.840 -0.007 0.000 0.850 190 L CB 0.350 42.411 42.059 0.003 0.000 1.110 190 L HN 0.537 nan 8.230 nan 0.000 0.496 191 K N 1.336 121.750 120.400 0.023 0.000 2.132 191 K HA 0.013 4.297 4.320 -0.060 0.000 0.240 191 K C 1.154 177.784 176.600 0.050 0.000 1.036 191 K CA -0.263 56.052 56.287 0.046 0.000 0.888 191 K CB 0.471 33.000 32.500 0.048 0.000 1.071 191 K HN 0.650 nan 8.250 nan 0.000 0.502 192 E N 0.805 121.035 120.200 0.051 0.000 2.285 192 E HA -0.163 4.151 4.350 -0.060 0.000 0.194 192 E C 0.400 177.029 176.600 0.048 0.000 0.997 192 E CA 1.091 57.519 56.400 0.046 0.000 0.845 192 E CB -0.024 29.701 29.700 0.041 0.000 0.782 192 E HN 0.583 nan 8.360 nan 0.000 0.491 193 D N 0.957 121.392 120.400 0.058 0.000 2.355 193 D HA -0.111 4.493 4.640 -0.060 0.000 0.218 193 D C 1.065 177.412 176.300 0.079 0.000 1.004 193 D CA 0.342 54.382 54.000 0.066 0.000 0.880 193 D CB -0.025 40.826 40.800 0.084 0.000 0.911 193 D HN 0.194 nan 8.370 nan 0.000 0.528 194 Q N 0.687 120.539 119.800 0.087 0.000 2.175 194 Q HA 0.089 4.393 4.340 -0.060 0.000 0.225 194 Q C 1.261 177.338 176.000 0.129 0.000 0.837 194 Q CA 0.148 56.036 55.803 0.140 0.000 1.032 194 Q CB 0.593 29.420 28.738 0.149 0.000 1.137 194 Q HN 0.405 nan 8.270 nan 0.000 0.483 195 T N -1.676 112.911 114.554 0.056 0.000 2.977 195 T HA -0.185 4.129 4.350 -0.060 0.000 0.271 195 T C 1.555 176.250 174.700 -0.009 0.000 1.105 195 T CA 1.279 63.402 62.100 0.038 0.000 1.116 195 T CB -0.131 68.752 68.868 0.025 0.000 0.878 195 T HN 0.560 nan 8.240 nan 0.000 0.509 196 E N 0.377 120.511 120.200 -0.111 0.000 2.331 196 E HA -0.218 4.096 4.350 -0.060 0.000 0.199 196 E C 1.015 177.425 176.600 -0.315 0.000 1.008 196 E CA 1.000 57.251 56.400 -0.248 0.000 0.843 196 E CB -0.734 28.741 29.700 -0.375 0.000 0.761 196 E HN 0.690 nan 8.360 nan 0.000 0.507 197 Y N 0.443 120.785 120.300 0.070 0.000 2.490 197 Y HA 0.222 4.738 4.550 -0.057 0.000 0.281 197 Y C 1.489 177.442 175.900 0.087 0.000 1.174 197 Y CA 0.217 58.386 58.100 0.116 0.000 1.295 197 Y CB 0.278 38.853 38.460 0.192 0.000 1.062 197 Y HN 0.031 nan 8.280 nan 0.000 0.522 198 L N -0.404 120.895 121.223 0.128 0.000 2.607 198 L HA 0.127 4.431 4.340 -0.060 0.000 0.228 198 L C 0.302 177.207 176.870 0.058 0.000 1.123 198 L CA 0.095 54.989 54.840 0.090 0.000 0.890 198 L CB 0.214 42.310 42.059 0.061 0.000 1.103 198 L HN -0.067 nan 8.230 nan 0.000 0.468 199 E N 0.864 121.088 120.200 0.039 0.000 2.229 199 E HA -0.012 4.302 4.350 -0.060 0.000 0.283 199 E C 1.012 177.631 176.600 0.032 0.000 1.030 199 E CA 0.024 56.435 56.400 0.018 0.000 0.836 199 E CB 1.015 30.706 29.700 -0.016 0.000 1.068 199 E HN 0.089 nan 8.360 nan 0.000 0.401 200 E N 4.306 124.522 120.200 0.027 0.000 2.049 200 E HA -0.342 3.972 4.350 -0.060 0.000 0.198 200 E C 1.709 178.322 176.600 0.021 0.000 1.007 200 E CA 1.587 58.002 56.400 0.025 0.000 0.809 200 E CB 0.079 29.788 29.700 0.015 0.000 0.749 200 E HN 0.505 nan 8.360 nan 0.000 0.450 201 R N 0.608 121.115 120.500 0.012 0.000 2.105 201 R HA -0.192 4.112 4.340 -0.060 0.000 0.239 201 R C 2.390 178.700 176.300 0.016 0.000 1.135 201 R CA 2.072 58.178 56.100 0.009 0.000 0.967 201 R CB -0.339 29.962 30.300 0.002 0.000 0.861 201 R HN 0.017 nan 8.270 nan 0.000 0.442 202 R N 0.328 120.838 120.500 0.017 0.000 2.093 202 R HA 0.145 4.449 4.340 -0.060 0.000 0.224 202 R C 2.041 178.390 176.300 0.082 0.000 1.101 202 R CA 1.481 57.597 56.100 0.027 0.000 0.979 202 R CB -0.354 29.923 30.300 -0.038 0.000 0.877 202 R HN 0.400 nan 8.270 nan 0.000 0.441 203 I N 0.663 121.285 120.570 0.087 0.000 2.179 203 I HA -0.276 3.858 4.170 -0.060 0.000 0.242 203 I C 2.075 178.224 176.117 0.053 0.000 1.088 203 I CA 1.506 62.863 61.300 0.094 0.000 1.357 203 I CB -0.211 37.841 38.000 0.086 0.000 1.051 203 I HN 0.150 nan 8.210 nan 0.000 0.409 204 K N 0.384 120.804 120.400 0.033 0.000 2.097 204 K HA -0.242 4.042 4.320 -0.060 0.000 0.206 204 K C 2.056 178.669 176.600 0.021 0.000 1.049 204 K CA 1.562 57.858 56.287 0.016 0.000 0.933 204 K CB -0.190 32.313 32.500 0.004 0.000 0.717 204 K HN 0.441 nan 8.250 nan 0.000 0.442 205 E N 1.852 122.072 120.200 0.034 0.000 2.072 205 E HA -0.188 4.126 4.350 -0.060 0.000 0.191 205 E C 2.109 178.746 176.600 0.062 0.000 0.985 205 E CA 1.172 57.594 56.400 0.037 0.000 0.801 205 E CB -0.205 29.519 29.700 0.040 0.000 0.750 205 E HN 0.424 nan 8.360 nan 0.000 0.452 206 I N -1.031 119.601 120.570 0.103 0.000 2.252 206 I HA -0.158 3.976 4.170 -0.060 0.000 0.245 206 I C 2.221 178.417 176.117 0.133 0.000 1.102 206 I CA 0.852 62.253 61.300 0.170 0.000 1.385 206 I CB -0.473 37.619 38.000 0.153 0.000 1.064 206 I HN -0.045 nan 8.210 nan 0.000 0.414 207 V N 1.576 121.519 119.914 0.049 0.000 2.261 207 V HA -0.221 3.863 4.120 -0.060 0.000 0.246 207 V C 2.695 178.793 176.094 0.007 0.000 1.047 207 V CA 2.012 64.316 62.300 0.007 0.000 1.015 207 V CB -0.820 30.991 31.823 -0.020 0.000 0.642 207 V HN 0.335 nan 8.190 nan 0.000 0.446 208 K N 0.255 120.658 120.400 0.004 0.000 2.147 208 K HA -0.137 4.148 4.320 -0.060 0.000 0.205 208 K C 2.061 178.653 176.600 -0.014 0.000 1.049 208 K CA 1.262 57.545 56.287 -0.007 0.000 0.936 208 K CB -0.392 32.102 32.500 -0.010 0.000 0.722 208 K HN 0.410 nan 8.250 nan 0.000 0.446 209 K N -0.603 119.777 120.400 -0.034 0.000 2.076 209 K HA -0.065 4.219 4.320 -0.060 0.000 0.204 209 K C 0.980 177.483 176.600 -0.162 0.000 1.051 209 K CA 1.308 57.506 56.287 -0.148 0.000 0.949 209 K CB 0.062 32.382 32.500 -0.300 0.000 0.726 209 K HN 0.279 nan 8.250 nan 0.000 0.443 210 H N -1.611 117.489 119.070 0.049 0.000 2.827 210 H HA 0.227 4.742 4.556 -0.069 0.000 0.269 210 H C 0.058 175.483 175.328 0.162 0.000 1.031 210 H CA 0.025 56.138 56.048 0.109 0.000 1.202 210 H CB 1.120 30.912 29.762 0.050 0.000 1.511 210 H HN -0.005 nan 8.280 nan 0.000 0.517 211 S N 1.134 116.892 115.700 0.096 0.000 2.711 211 S HA -0.030 4.404 4.470 -0.060 0.000 0.247 211 S C 1.465 175.900 174.600 -0.276 0.000 1.079 211 S CA -0.425 57.639 58.200 -0.226 0.000 1.050 211 S CB 0.392 63.452 63.200 -0.234 0.000 0.885 211 S HN 0.459 nan 8.310 nan 0.000 0.498 212 Q N 1.054 120.841 119.800 -0.022 0.000 2.472 212 Q HA -0.044 4.260 4.340 -0.060 0.000 0.208 212 Q C 1.096 177.128 176.000 0.053 0.000 0.958 212 Q CA 0.864 56.673 55.803 0.010 0.000 0.932 212 Q CB -0.763 28.006 28.738 0.053 0.000 1.007 212 Q HN 0.710 nan 8.270 nan 0.000 0.508 213 F N 0.074 120.022 119.950 -0.003 0.000 2.789 213 F HA 0.343 4.844 4.527 -0.043 0.000 0.300 213 F C 0.730 176.529 175.800 -0.002 0.000 1.132 213 F CA -1.263 56.732 58.000 -0.007 0.000 1.404 213 F CB -0.266 38.731 39.000 -0.006 0.000 1.114 213 F HN -0.206 nan 8.300 nan 0.000 0.584 214 I N 2.269 122.592 120.570 -0.412 0.000 2.598 214 I HA 0.100 4.234 4.170 -0.060 0.000 0.284 214 I C 1.458 177.510 176.117 -0.108 0.000 1.140 214 I CA 0.230 61.374 61.300 -0.260 0.000 1.420 214 I CB 0.467 38.281 38.000 -0.311 0.000 1.387 214 I HN 0.353 nan 8.210 nan 0.000 0.553 215 G N 6.475 115.215 108.800 -0.100 0.000 3.448 215 G HA2 0.187 4.111 3.960 -0.060 0.000 0.261 215 G HA3 0.187 4.111 3.960 -0.060 0.000 0.261 215 G C -0.180 174.373 174.900 -0.577 0.000 1.173 215 G CA 0.045 44.967 45.100 -0.296 0.000 0.835 215 G HN 0.508 nan 8.290 nan 0.000 0.534 216 Y N -0.092 120.189 120.300 -0.031 0.000 2.477 216 Y HA 0.435 4.947 4.550 -0.063 0.000 0.347 216 Y C -2.153 173.745 175.900 -0.004 0.000 0.981 216 Y CA -2.744 55.353 58.100 -0.003 0.000 1.033 216 Y CB 2.114 40.578 38.460 0.007 0.000 1.245 216 Y HN -0.097 nan 8.280 nan 0.000 0.455 217 P HA 0.208 nan 4.420 nan 0.000 0.268 217 P C -0.654 176.706 177.300 0.100 0.000 1.204 217 P CA 0.300 63.458 63.100 0.097 0.000 0.768 217 P CB 0.840 32.600 31.700 0.100 0.000 0.842 218 I N 2.318 122.911 120.570 0.038 0.000 2.354 218 I HA 0.236 4.370 4.170 -0.060 0.000 0.292 218 I C 0.324 176.439 176.117 -0.004 0.000 0.989 218 I CA -0.213 61.094 61.300 0.012 0.000 1.188 218 I CB 1.454 39.442 38.000 -0.020 0.000 1.342 218 I HN 0.165 nan 8.210 nan 0.000 0.457 219 T N 7.078 121.635 114.554 0.006 0.000 2.779 219 T HA 0.427 4.741 4.350 -0.060 0.000 0.280 219 T C -0.578 174.064 174.700 -0.096 0.000 0.987 219 T CA -0.401 61.643 62.100 -0.093 0.000 0.966 219 T CB 1.486 70.285 68.868 -0.115 0.000 0.933 219 T HN 0.234 nan 8.240 nan 0.000 0.442 220 L N 4.532 125.640 121.223 -0.193 0.000 2.272 220 L HA 0.622 4.926 4.340 -0.060 0.000 0.289 220 L C -1.418 175.298 176.870 -0.258 0.000 1.032 220 L CA -0.549 54.233 54.840 -0.097 0.000 0.810 220 L CB -0.125 41.903 42.059 -0.052 0.000 1.205 220 L HN 0.504 nan 8.230 nan 0.000 0.422 221 F N 4.965 124.911 119.950 -0.005 0.000 2.405 221 F HA 0.511 5.001 4.527 -0.061 0.000 0.355 221 F C 0.150 175.952 175.800 0.003 0.000 1.121 221 F CA -0.546 57.453 58.000 -0.001 0.000 1.112 221 F CB 1.506 40.504 39.000 -0.004 0.000 1.126 221 F HN 0.132 nan 8.300 nan 0.000 0.481 222 V N 4.161 124.135 119.914 0.099 0.000 2.378 222 V HA 0.233 4.317 4.120 -0.060 0.000 0.288 222 V C 0.284 176.419 176.094 0.069 0.000 1.016 222 V CA -0.843 61.495 62.300 0.063 0.000 0.840 222 V CB 1.202 33.034 31.823 0.014 0.000 0.994 222 V HN 0.649 nan 8.190 nan 0.000 0.431 223 E N 0.000 120.239 120.200 0.065 0.000 2.725 223 E HA 0.000 4.314 4.350 -0.060 0.000 0.291 223 E CA 0.000 56.432 56.400 0.054 0.000 0.976 223 E CB 0.000 29.727 29.700 0.045 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440