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 2a3w_1_Q DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.294 175.328 -0.056 0.000 0.993 1 H CA 0.000 56.019 56.048 -0.049 0.000 1.023 1 H CB 0.000 29.716 29.762 -0.076 0.000 1.292 2 T N 1.825 116.440 114.554 0.101 0.000 2.921 2 T HA 0.150 4.499 4.350 -0.002 0.000 0.297 2 T C -1.072 173.606 174.700 -0.038 0.000 1.013 2 T CA -0.661 61.464 62.100 0.042 0.000 0.990 2 T CB 2.944 71.898 68.868 0.143 0.000 1.023 2 T HN 0.077 nan 8.240 nan 0.000 0.447 3 D N 2.768 123.128 120.400 -0.068 0.000 2.393 3 D HA 0.204 4.843 4.640 -0.002 0.000 0.232 3 D C 0.105 176.283 176.300 -0.204 0.000 1.192 3 D CA -0.673 53.263 54.000 -0.107 0.000 0.882 3 D CB 0.703 41.476 40.800 -0.045 0.000 1.038 3 D HN 0.173 nan 8.370 nan 0.000 0.499 4 L N 2.736 123.696 121.223 -0.437 0.000 2.688 4 L HA 0.163 4.502 4.340 -0.002 0.000 0.234 4 L C 0.543 177.257 176.870 -0.260 0.000 1.192 4 L CA 0.068 54.520 54.840 -0.647 0.000 0.984 4 L CB -0.851 40.228 42.059 -1.632 0.000 1.232 4 L HN 0.222 nan 8.230 nan 0.000 0.465 5 S N 0.479 116.151 115.700 -0.047 0.000 2.596 5 S HA 0.304 4.773 4.470 -0.002 0.000 0.298 5 S C 1.367 176.014 174.600 0.078 0.000 1.255 5 S CA 0.711 58.981 58.200 0.116 0.000 1.083 5 S CB -0.027 63.220 63.200 0.078 0.000 0.837 5 S HN 0.715 nan 8.310 nan 0.000 0.499 6 G N 3.144 112.010 108.800 0.109 0.000 2.143 6 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.248 6 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.248 6 G C -0.197 174.715 174.900 0.019 0.000 0.991 6 G CA 0.322 45.439 45.100 0.028 0.000 0.689 6 G HN 0.609 nan 8.290 nan 0.000 0.522 7 K N -0.851 119.609 120.400 0.100 0.000 2.443 7 K HA 0.774 5.093 4.320 -0.002 0.000 0.251 7 K C -0.113 176.606 176.600 0.197 0.000 0.972 7 K CA -0.584 55.741 56.287 0.063 0.000 0.833 7 K CB 3.136 35.604 32.500 -0.053 0.000 1.317 7 K HN 0.639 nan 8.250 nan 0.000 0.441 8 V N -1.775 118.211 119.914 0.120 0.000 3.001 8 V HA 0.601 4.720 4.120 -0.002 0.000 0.314 8 V C -0.932 175.216 176.094 0.090 0.000 1.099 8 V CA -1.078 61.353 62.300 0.218 0.000 0.989 8 V CB 1.127 33.131 31.823 0.303 0.000 1.040 8 V HN 0.498 nan 8.190 nan 0.000 0.434 9 F N 1.608 121.715 119.950 0.260 0.000 2.438 9 F HA 0.603 5.129 4.527 -0.001 0.000 0.356 9 F C 0.427 176.204 175.800 -0.038 0.000 1.099 9 F CA -0.585 57.397 58.000 -0.029 0.000 1.185 9 F CB 1.453 40.393 39.000 -0.100 0.000 1.115 9 F HN 0.329 nan 8.300 nan 0.000 0.526 10 V N 5.386 125.299 119.914 -0.002 0.000 2.347 10 V HA 0.245 4.364 4.120 -0.002 0.000 0.280 10 V C -0.490 175.414 176.094 -0.317 0.000 1.021 10 V CA -0.772 61.510 62.300 -0.030 0.000 0.847 10 V CB 0.618 32.428 31.823 -0.022 0.000 0.990 10 V HN 0.411 nan 8.190 nan 0.000 0.444 11 F N 6.634 126.588 119.950 0.007 0.000 2.351 11 F HA 0.399 4.924 4.527 -0.002 0.000 0.362 11 F C -1.669 174.009 175.800 -0.203 0.000 1.131 11 F CA -2.304 55.636 58.000 -0.099 0.000 1.187 11 F CB 1.001 40.010 39.000 0.015 0.000 1.434 11 F HN 0.396 nan 8.300 nan 0.000 0.553 12 P HA 0.023 nan 4.420 nan 0.000 0.249 12 P C -0.520 176.742 177.300 -0.064 0.000 1.229 12 P CA 0.429 63.411 63.100 -0.197 0.000 0.788 12 P CB 0.307 31.765 31.700 -0.405 0.000 1.072 13 R N -1.835 118.658 120.500 -0.013 0.000 2.710 13 R HA 0.474 4.813 4.340 -0.002 0.000 0.270 13 R C -1.006 175.307 176.300 0.022 0.000 1.021 13 R CA -0.968 55.158 56.100 0.044 0.000 0.889 13 R CB 0.949 31.343 30.300 0.158 0.000 1.243 13 R HN -0.252 nan 8.270 nan 0.000 0.464 14 E N 1.533 121.735 120.200 0.004 0.000 2.316 14 E HA 0.259 4.608 4.350 -0.002 0.000 0.275 14 E C -0.983 175.640 176.600 0.038 0.000 1.029 14 E CA -0.049 56.351 56.400 -0.000 0.000 0.871 14 E CB 0.807 30.499 29.700 -0.013 0.000 1.022 14 E HN 0.663 nan 8.360 nan 0.000 0.418 15 S N 1.871 117.597 115.700 0.043 0.000 2.643 15 S HA 0.199 4.667 4.470 -0.002 0.000 0.270 15 S C -0.329 174.308 174.600 0.062 0.000 1.166 15 S CA -0.815 57.424 58.200 0.065 0.000 0.815 15 S CB 1.471 64.729 63.200 0.097 0.000 1.139 15 S HN 0.317 nan 8.310 nan 0.000 0.472 16 V N 0.781 120.748 119.914 0.088 0.000 3.621 16 V HA 0.242 4.361 4.120 -0.002 0.000 0.285 16 V C 1.200 177.406 176.094 0.188 0.000 1.346 16 V CA 1.506 63.880 62.300 0.125 0.000 1.104 16 V CB -0.337 31.562 31.823 0.127 0.000 0.913 16 V HN 1.045 nan 8.190 nan 0.000 0.432 17 T N -0.728 113.921 114.554 0.158 0.000 3.114 17 T HA 0.157 4.506 4.350 -0.002 0.000 0.240 17 T C 0.234 175.093 174.700 0.266 0.000 0.983 17 T CA 0.023 62.258 62.100 0.226 0.000 1.151 17 T CB 0.109 69.079 68.868 0.169 0.000 0.974 17 T HN 0.397 nan 8.240 nan 0.000 0.442 18 D N 3.344 123.854 120.400 0.184 0.000 2.401 18 D HA 0.212 4.851 4.640 -0.002 0.000 0.254 18 D C 0.095 176.526 176.300 0.217 0.000 1.192 18 D CA 0.460 54.572 54.000 0.187 0.000 0.885 18 D CB 0.262 41.180 40.800 0.196 0.000 1.147 18 D HN 0.614 nan 8.370 nan 0.000 0.478 19 H N -1.620 117.469 119.070 0.032 0.000 3.014 19 H HA 0.502 5.057 4.556 -0.002 0.000 0.337 19 H C -1.739 173.594 175.328 0.008 0.000 1.320 19 H CA -0.999 55.055 56.048 0.010 0.000 1.128 19 H CB 0.380 29.965 29.762 -0.295 0.000 1.862 19 H HN 0.056 nan 8.280 nan 0.000 0.536 20 V N 2.343 122.256 119.914 -0.001 0.000 2.448 20 V HA 0.207 4.326 4.120 -0.002 0.000 0.295 20 V C -0.203 175.863 176.094 -0.046 0.000 1.025 20 V CA -0.956 61.223 62.300 -0.202 0.000 0.859 20 V CB 1.422 32.926 31.823 -0.532 0.000 0.988 20 V HN 0.648 nan 8.190 nan 0.000 0.431 21 N N 3.941 122.627 118.700 -0.022 0.000 2.488 21 N HA 0.417 5.156 4.740 -0.002 0.000 0.274 21 N C -0.862 174.657 175.510 0.015 0.000 1.111 21 N CA -0.438 52.622 53.050 0.017 0.000 0.974 21 N CB 1.712 40.209 38.487 0.017 0.000 1.089 21 N HN 0.337 nan 8.380 nan 0.000 0.465 22 L N 3.135 124.353 121.223 -0.007 0.000 2.296 22 L HA 0.509 4.848 4.340 -0.002 0.000 0.286 22 L C -0.069 176.799 176.870 -0.003 0.000 1.023 22 L CA -0.429 54.435 54.840 0.040 0.000 0.812 22 L CB 0.946 43.044 42.059 0.064 0.000 1.223 22 L HN 0.412 nan 8.230 nan 0.000 0.421 23 I N 2.521 123.089 120.570 -0.003 0.000 2.354 23 I HA 0.487 4.656 4.170 -0.002 0.000 0.292 23 I C 0.170 176.278 176.117 -0.016 0.000 0.989 23 I CA -0.120 61.154 61.300 -0.044 0.000 1.188 23 I CB 1.895 39.835 38.000 -0.100 0.000 1.342 23 I HN 0.522 nan 8.210 nan 0.000 0.457 24 T N 6.037 120.594 114.554 0.005 0.000 2.912 24 T HA 0.522 4.871 4.350 -0.002 0.000 0.299 24 T C -2.401 172.323 174.700 0.041 0.000 1.052 24 T CA -1.468 60.658 62.100 0.044 0.000 0.996 24 T CB 1.736 70.657 68.868 0.087 0.000 1.070 24 T HN 0.417 nan 8.240 nan 0.000 0.465 25 P HA 0.255 nan 4.420 nan 0.000 0.243 25 P C -0.180 177.163 177.300 0.071 0.000 1.668 25 P CA -0.384 62.751 63.100 0.058 0.000 0.898 25 P CB -0.463 31.275 31.700 0.064 0.000 1.637 26 L N 0.538 121.811 121.223 0.082 0.000 2.454 26 L HA 0.121 4.460 4.340 -0.002 0.000 0.284 26 L C 1.013 177.941 176.870 0.097 0.000 1.139 26 L CA 0.631 55.535 54.840 0.107 0.000 0.911 26 L CB -0.273 41.874 42.059 0.148 0.000 1.262 26 L HN -0.046 nan 8.230 nan 0.000 0.453 27 E N 2.320 122.573 120.200 0.087 0.000 2.481 27 E HA 0.094 4.443 4.350 -0.002 0.000 0.198 27 E C -0.188 176.460 176.600 0.081 0.000 1.027 27 E CA 0.046 56.491 56.400 0.074 0.000 0.900 27 E CB 0.533 30.267 29.700 0.057 0.000 0.993 27 E HN 0.488 nan 8.360 nan 0.000 0.482 28 K N 1.450 121.912 120.400 0.104 0.000 2.182 28 K HA 0.287 4.606 4.320 -0.002 0.000 0.262 28 K C -2.678 174.015 176.600 0.154 0.000 0.957 28 K CA -2.239 54.117 56.287 0.114 0.000 0.842 28 K CB 1.444 34.013 32.500 0.115 0.000 1.099 28 K HN -0.191 nan 8.250 nan 0.000 0.438 29 P HA 0.017 nan 4.420 nan 0.000 0.268 29 P C -0.844 176.629 177.300 0.288 0.000 1.204 29 P CA -0.056 63.177 63.100 0.222 0.000 0.768 29 P CB 0.459 32.283 31.700 0.207 0.000 0.842 30 L N 3.496 124.889 121.223 0.283 0.000 2.305 30 L HA 0.164 4.503 4.340 -0.002 0.000 0.281 30 L C 1.534 178.574 176.870 0.282 0.000 1.085 30 L CA 0.178 55.191 54.840 0.289 0.000 0.813 30 L CB 0.643 42.879 42.059 0.294 0.000 1.157 30 L HN 0.448 nan 8.230 nan 0.000 0.436 31 Q N 1.439 121.332 119.800 0.156 0.000 2.390 31 Q HA 0.185 4.523 4.340 -0.002 0.000 0.216 31 Q C -0.318 175.639 176.000 -0.072 0.000 0.916 31 Q CA 0.469 56.215 55.803 -0.096 0.000 0.911 31 Q CB 0.661 29.274 28.738 -0.209 0.000 1.035 31 Q HN 0.603 nan 8.270 nan 0.000 0.541 32 N N -0.051 118.700 118.700 0.085 0.000 2.284 32 N HA 0.520 5.259 4.740 -0.002 0.000 0.289 32 N C -1.216 174.482 175.510 0.313 0.000 1.179 32 N CA -0.410 52.672 53.050 0.053 0.000 0.774 32 N CB 2.267 40.727 38.487 -0.045 0.000 1.548 32 N HN 0.017 nan 8.380 nan 0.000 0.473 33 F N -1.974 118.066 119.950 0.150 0.000 2.719 33 F HA 0.653 5.178 4.527 -0.002 0.000 0.309 33 F C -1.474 174.422 175.800 0.160 0.000 1.138 33 F CA -0.653 57.455 58.000 0.181 0.000 0.943 33 F CB 1.488 40.604 39.000 0.194 0.000 1.304 33 F HN 0.167 nan 8.300 nan 0.000 0.445 34 T N 3.247 118.031 114.554 0.385 0.000 2.881 34 T HA 0.651 5.000 4.350 -0.002 0.000 0.290 34 T C -1.826 173.230 174.700 0.593 0.000 1.000 34 T CA -0.447 61.825 62.100 0.287 0.000 0.978 34 T CB 1.660 70.587 68.868 0.097 0.000 0.997 34 T HN 0.836 nan 8.240 nan 0.000 0.443 35 L N 3.093 124.578 121.223 0.436 0.000 2.356 35 L HA 0.806 5.145 4.340 -0.002 0.000 0.277 35 L C -1.318 175.735 176.870 0.304 0.000 0.996 35 L CA -0.207 54.843 54.840 0.350 0.000 0.822 35 L CB 0.953 43.089 42.059 0.128 0.000 1.256 35 L HN 0.808 nan 8.230 nan 0.000 0.413 36 c N 4.869 123.709 118.600 0.400 0.000 2.634 36 c HA 0.927 5.496 4.570 -0.002 0.000 0.313 36 c C -0.817 173.444 174.090 0.286 0.000 1.198 36 c CA -0.726 55.735 56.329 0.221 0.000 1.605 36 c CB 0.930 43.701 42.510 0.436 0.000 2.196 36 c HN 0.815 nan 8.230 nan 0.000 0.486 37 F N -0.427 119.474 119.950 -0.082 0.000 2.799 37 F HA 0.653 5.178 4.527 -0.002 0.000 0.316 37 F C -1.099 174.677 175.800 -0.040 0.000 1.155 37 F CA -1.149 56.817 58.000 -0.057 0.000 0.916 37 F CB 0.868 39.832 39.000 -0.060 0.000 1.294 37 F HN 0.390 nan 8.300 nan 0.000 0.447 38 R N 1.362 122.034 120.500 0.288 0.000 2.460 38 R HA 0.899 5.238 4.340 -0.002 0.000 0.303 38 R C -1.187 175.464 176.300 0.584 0.000 0.968 38 R CA -0.912 55.437 56.100 0.416 0.000 0.889 38 R CB 1.840 32.390 30.300 0.416 0.000 1.123 38 R HN 1.021 nan 8.270 nan 0.000 0.455 39 A N 2.669 125.811 122.820 0.537 0.000 2.449 39 A HA 0.505 4.823 4.320 -0.002 0.000 0.302 39 A C -2.041 175.672 177.584 0.215 0.000 1.048 39 A CA -0.478 51.839 52.037 0.467 0.000 0.708 39 A CB 1.514 20.799 19.000 0.475 0.000 1.274 39 A HN 0.644 nan 8.150 nan 0.000 0.410 40 Y N 1.388 121.596 120.300 -0.153 0.000 2.333 40 Y HA 0.666 5.216 4.550 -0.001 0.000 0.324 40 Y C -0.411 175.365 175.900 -0.208 0.000 1.033 40 Y CA -0.984 56.822 58.100 -0.490 0.000 1.224 40 Y CB 1.578 39.132 38.460 -1.509 0.000 1.120 40 Y HN 0.834 nan 8.280 nan 0.000 0.457 41 S N 3.274 118.890 115.700 -0.141 0.000 2.546 41 S HA 0.482 4.951 4.470 -0.002 0.000 0.274 41 S C -0.791 173.668 174.600 -0.236 0.000 1.121 41 S CA -0.545 57.462 58.200 -0.322 0.000 0.887 41 S CB 1.033 64.011 63.200 -0.370 0.000 1.094 41 S HN 0.684 nan 8.310 nan 0.000 0.474 42 D N 2.686 122.915 120.400 -0.285 0.000 2.501 42 D HA 0.232 4.870 4.640 -0.002 0.000 0.224 42 D C 0.156 176.533 176.300 0.129 0.000 1.202 42 D CA -0.272 53.630 54.000 -0.163 0.000 0.829 42 D CB -0.302 40.296 40.800 -0.338 0.000 1.023 42 D HN 0.385 nan 8.370 nan 0.000 0.499 43 L N 1.018 122.276 121.223 0.058 0.000 2.453 43 L HA 0.144 4.483 4.340 -0.002 0.000 0.272 43 L C 1.020 178.034 176.870 0.240 0.000 1.182 43 L CA -0.015 54.885 54.840 0.100 0.000 0.858 43 L CB 1.079 43.108 42.059 -0.049 0.000 1.120 43 L HN 0.081 nan 8.230 nan 0.000 0.474 44 S N 1.016 116.764 115.700 0.081 0.000 2.505 44 S HA 0.075 4.544 4.470 -0.002 0.000 0.216 44 S C 0.572 175.105 174.600 -0.112 0.000 1.018 44 S CA -0.536 57.566 58.200 -0.164 0.000 0.911 44 S CB 0.079 63.123 63.200 -0.260 0.000 0.818 44 S HN 0.693 nan 8.310 nan 0.000 0.497 45 R N 1.855 122.345 120.500 -0.018 0.000 2.726 45 R HA 0.668 5.007 4.340 -0.002 0.000 0.272 45 R C 0.102 176.381 176.300 -0.035 0.000 1.097 45 R CA -0.213 55.874 56.100 -0.022 0.000 1.198 45 R CB 0.083 30.390 30.300 0.010 0.000 1.114 45 R HN 0.064 nan 8.270 nan 0.000 0.550 46 A N 1.134 123.894 122.820 -0.101 0.000 2.425 46 A HA 0.382 4.701 4.320 -0.002 0.000 0.249 46 A C -0.920 176.526 177.584 -0.231 0.000 1.084 46 A CA -0.328 51.531 52.037 -0.297 0.000 0.781 46 A CB -0.211 18.668 19.000 -0.202 0.000 1.019 46 A HN 0.734 nan 8.150 nan 0.000 0.490 47 Y N -0.362 119.659 120.300 -0.466 0.000 2.581 47 Y HA 0.676 5.225 4.550 -0.002 0.000 0.337 47 Y C -0.119 175.577 175.900 -0.340 0.000 1.108 47 Y CA -0.963 56.969 58.100 -0.279 0.000 1.033 47 Y CB 0.776 39.208 38.460 -0.046 0.000 1.318 47 Y HN 0.557 nan 8.280 nan 0.000 0.459 48 S N 1.658 117.459 115.700 0.170 0.000 2.545 48 S HA 0.340 4.809 4.470 -0.002 0.000 0.275 48 S C 0.125 174.860 174.600 0.225 0.000 1.299 48 S CA -0.454 57.891 58.200 0.241 0.000 1.048 48 S CB 0.560 63.897 63.200 0.230 0.000 0.938 48 S HN 0.698 nan 8.310 nan 0.000 0.496 49 L N 4.086 125.435 121.223 0.211 0.000 2.316 49 L HA 0.557 4.896 4.340 -0.002 0.000 0.207 49 L C -0.064 176.770 176.870 -0.062 0.000 1.070 49 L CA 1.003 55.878 54.840 0.059 0.000 0.820 49 L CB -0.435 41.811 42.059 0.311 0.000 0.992 49 L HN 0.788 nan 8.230 nan 0.000 0.466 50 F N -0.391 119.516 119.950 -0.073 0.000 2.839 50 F HA 0.392 4.918 4.527 -0.002 0.000 0.344 50 F C -0.502 175.328 175.800 0.051 0.000 1.242 50 F CA -0.575 57.377 58.000 -0.080 0.000 1.091 50 F CB 1.288 40.234 39.000 -0.090 0.000 1.374 50 F HN -0.271 nan 8.300 nan 0.000 0.553 51 S N 5.760 121.308 115.700 -0.254 0.000 2.449 51 S HA 0.563 5.032 4.470 -0.002 0.000 0.310 51 S C -1.894 172.608 174.600 -0.163 0.000 1.096 51 S CA -0.287 57.853 58.200 -0.100 0.000 1.095 51 S CB 0.768 63.936 63.200 -0.054 0.000 1.007 51 S HN 0.593 nan 8.310 nan 0.000 0.474 52 Y N 5.380 125.601 120.300 -0.132 0.000 2.333 52 Y HA 0.585 5.134 4.550 -0.002 0.000 0.324 52 Y C -1.180 174.722 175.900 0.003 0.000 1.033 52 Y CA -0.990 57.056 58.100 -0.091 0.000 1.224 52 Y CB 0.674 39.130 38.460 -0.007 0.000 1.120 52 Y HN 0.681 nan 8.280 nan 0.000 0.457 53 N N 2.171 120.926 118.700 0.091 0.000 2.362 53 N HA 0.657 5.396 4.740 -0.002 0.000 0.299 53 N C -0.785 174.825 175.510 0.167 0.000 1.170 53 N CA -0.381 52.763 53.050 0.157 0.000 0.825 53 N CB 2.052 40.611 38.487 0.120 0.000 1.299 53 N HN 0.639 nan 8.380 nan 0.000 0.502 54 T N -2.038 112.635 114.554 0.197 0.000 2.907 54 T HA 0.340 4.689 4.350 -0.002 0.000 0.290 54 T C -0.332 174.285 174.700 -0.140 0.000 1.066 54 T CA -0.858 61.304 62.100 0.104 0.000 1.012 54 T CB 1.091 70.006 68.868 0.079 0.000 1.184 54 T HN 0.110 nan 8.240 nan 0.000 0.522 55 Q N 0.673 120.099 119.800 -0.622 0.000 2.275 55 Q HA 0.255 4.594 4.340 -0.002 0.000 0.293 55 Q C 1.522 177.380 176.000 -0.238 0.000 1.129 55 Q CA 1.852 57.263 55.803 -0.653 0.000 0.971 55 Q CB -0.142 28.201 28.738 -0.659 0.000 1.098 55 Q HN 1.380 nan 8.270 nan 0.000 0.386 56 G N 4.315 113.033 108.800 -0.137 0.000 2.168 56 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.263 56 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.263 56 G C -0.044 174.849 174.900 -0.012 0.000 0.977 56 G CA 0.157 45.224 45.100 -0.056 0.000 0.659 56 G HN 0.503 nan 8.290 nan 0.000 0.533 57 R N 0.469 120.973 120.500 0.007 0.000 2.435 57 R HA 0.422 4.761 4.340 -0.002 0.000 0.308 57 R C -1.194 175.148 176.300 0.069 0.000 0.975 57 R CA -0.822 55.309 56.100 0.051 0.000 0.867 57 R CB 1.525 31.876 30.300 0.084 0.000 1.171 57 R HN 0.276 nan 8.270 nan 0.000 0.470 58 D N 1.674 122.103 120.400 0.049 0.000 2.283 58 D HA 0.116 4.755 4.640 -0.002 0.000 0.248 58 D C 0.064 176.384 176.300 0.033 0.000 1.072 58 D CA 0.101 54.121 54.000 0.033 0.000 0.929 58 D CB 0.714 41.512 40.800 -0.004 0.000 1.182 58 D HN 0.358 nan 8.370 nan 0.000 0.433 59 N N 1.778 120.483 118.700 0.008 0.000 2.714 59 N HA -0.232 4.507 4.740 -0.002 0.000 0.252 59 N C 0.464 176.021 175.510 0.079 0.000 1.014 59 N CA 0.800 53.843 53.050 -0.012 0.000 0.735 59 N CB -0.884 37.505 38.487 -0.163 0.000 0.924 59 N HN 0.564 nan 8.380 nan 0.000 0.540 60 E N 0.043 120.325 120.200 0.137 0.000 2.072 60 E HA 0.033 4.382 4.350 -0.002 0.000 0.191 60 E C 0.330 176.952 176.600 0.036 0.000 0.985 60 E CA 0.921 57.414 56.400 0.155 0.000 0.801 60 E CB 0.176 30.053 29.700 0.294 0.000 0.750 60 E HN 0.431 nan 8.360 nan 0.000 0.452 61 L N 0.374 121.619 121.223 0.036 0.000 2.528 61 L HA 0.501 4.840 4.340 -0.002 0.000 0.267 61 L C -2.145 174.809 176.870 0.140 0.000 0.961 61 L CA -0.938 53.843 54.840 -0.097 0.000 0.866 61 L CB 1.586 43.252 42.059 -0.656 0.000 1.248 61 L HN 0.030 nan 8.230 nan 0.000 0.404 62 L N 5.740 127.101 121.223 0.230 0.000 2.464 62 L HA 0.784 5.123 4.340 -0.002 0.000 0.266 62 L C -1.565 175.574 176.870 0.449 0.000 0.965 62 L CA -0.364 54.664 54.840 0.314 0.000 0.833 62 L CB 2.433 44.579 42.059 0.145 0.000 1.296 62 L HN 0.318 nan 8.230 nan 0.000 0.405 63 V N 5.331 125.542 119.914 0.494 0.000 2.328 63 V HA 0.403 4.521 4.120 -0.002 0.000 0.278 63 V C -1.145 175.267 176.094 0.532 0.000 1.021 63 V CA -0.411 62.229 62.300 0.566 0.000 0.838 63 V CB 0.938 33.127 31.823 0.611 0.000 0.999 63 V HN 0.691 nan 8.190 nan 0.000 0.447 64 Y N 4.376 124.886 120.300 0.350 0.000 2.350 64 Y HA 0.456 5.005 4.550 -0.002 0.000 0.338 64 Y C 0.173 176.100 175.900 0.044 0.000 0.961 64 Y CA -0.943 57.273 58.100 0.193 0.000 1.100 64 Y CB 1.669 40.270 38.460 0.234 0.000 1.179 64 Y HN 0.431 nan 8.280 nan 0.000 0.454 65 K N 5.712 125.800 120.400 -0.520 0.000 2.250 65 K HA 0.103 4.422 4.320 -0.002 0.000 0.280 65 K C 0.546 176.665 176.600 -0.801 0.000 1.098 65 K CA -0.019 55.828 56.287 -0.734 0.000 0.916 65 K CB 0.908 32.746 32.500 -1.103 0.000 1.209 65 K HN 0.916 nan 8.250 nan 0.000 0.461 66 E N 2.860 122.797 120.200 -0.438 0.000 2.072 66 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 66 E C 0.549 176.982 176.600 -0.279 0.000 0.985 66 E CA 1.259 57.519 56.400 -0.233 0.000 0.801 66 E CB 0.376 30.052 29.700 -0.041 0.000 0.750 66 E HN 0.632 nan 8.360 nan 0.000 0.452 67 R N -2.278 118.017 120.500 -0.341 0.000 2.764 67 R HA 0.329 4.668 4.340 -0.002 0.000 0.276 67 R C -0.732 175.350 176.300 -0.362 0.000 1.021 67 R CA -0.765 55.149 56.100 -0.310 0.000 0.870 67 R CB 0.662 30.833 30.300 -0.215 0.000 1.293 67 R HN -0.217 nan 8.270 nan 0.000 0.469 68 V N 1.312 121.028 119.914 -0.330 0.000 2.694 68 V HA 0.241 4.360 4.120 -0.002 0.000 0.306 68 V C 1.458 177.417 176.094 -0.225 0.000 1.054 68 V CA 2.243 64.369 62.300 -0.290 0.000 1.161 68 V CB 0.694 32.316 31.823 -0.336 0.000 0.916 68 V HN 1.063 nan 8.190 nan 0.000 0.490 69 G N 4.065 112.751 108.800 -0.189 0.000 2.162 69 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.260 69 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.260 69 G C 0.021 174.828 174.900 -0.155 0.000 0.976 69 G CA 0.403 45.441 45.100 -0.103 0.000 0.655 69 G HN 0.725 nan 8.290 nan 0.000 0.533 70 E N -0.613 119.365 120.200 -0.370 0.000 2.265 70 E HA 0.573 4.922 4.350 -0.002 0.000 0.262 70 E C -1.322 174.938 176.600 -0.567 0.000 0.889 70 E CA -0.755 55.447 56.400 -0.330 0.000 0.789 70 E CB 1.139 30.698 29.700 -0.234 0.000 1.221 70 E HN 0.249 nan 8.360 nan 0.000 0.414 71 Y N 0.812 120.899 120.300 -0.356 0.000 2.364 71 Y HA 0.426 4.975 4.550 -0.002 0.000 0.340 71 Y C 0.068 175.708 175.900 -0.434 0.000 0.975 71 Y CA -0.644 57.141 58.100 -0.525 0.000 1.089 71 Y CB 2.257 40.077 38.460 -1.067 0.000 1.192 71 Y HN 0.262 nan 8.280 nan 0.000 0.454 72 S N 3.507 119.245 115.700 0.064 0.000 2.482 72 S HA 0.612 5.081 4.470 -0.002 0.000 0.303 72 S C -1.472 173.434 174.600 0.509 0.000 1.091 72 S CA -0.618 57.722 58.200 0.233 0.000 1.057 72 S CB 1.290 64.624 63.200 0.223 0.000 1.031 72 S HN 0.517 nan 8.310 nan 0.000 0.485 73 L N 3.727 125.216 121.223 0.443 0.000 2.333 73 L HA 0.607 4.946 4.340 -0.002 0.000 0.280 73 L C -1.898 175.023 176.870 0.084 0.000 1.004 73 L CA -0.360 54.697 54.840 0.360 0.000 0.820 73 L CB 0.713 42.910 42.059 0.230 0.000 1.247 73 L HN 0.594 nan 8.230 nan 0.000 0.416 74 Y N 5.757 126.124 120.300 0.113 0.000 2.328 74 Y HA 0.583 5.132 4.550 -0.002 0.000 0.337 74 Y C -0.152 175.700 175.900 -0.080 0.000 1.008 74 Y CA -0.634 57.476 58.100 0.017 0.000 1.129 74 Y CB 1.425 39.896 38.460 0.018 0.000 1.185 74 Y HN 0.314 nan 8.280 nan 0.000 0.476 75 I N 2.787 123.304 120.570 -0.088 0.000 2.410 75 I HA 0.278 4.447 4.170 -0.002 0.000 0.286 75 I C 0.694 176.631 176.117 -0.301 0.000 1.009 75 I CA -0.779 60.332 61.300 -0.315 0.000 1.111 75 I CB 1.123 38.643 38.000 -0.801 0.000 1.262 75 I HN 0.864 nan 8.210 nan 0.000 0.443 76 G N 6.469 115.151 108.800 -0.197 0.000 2.393 76 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.299 76 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.299 76 G C 0.980 175.828 174.900 -0.086 0.000 0.990 76 G CA 0.962 45.935 45.100 -0.211 0.000 1.118 76 G HN 0.871 nan 8.290 nan 0.000 0.513 77 R N -2.391 118.159 120.500 0.083 0.000 3.862 77 R HA -0.201 4.138 4.340 -0.002 0.000 0.470 77 R C 0.903 177.363 176.300 0.266 0.000 0.879 77 R CA 1.945 58.159 56.100 0.190 0.000 1.508 77 R CB -1.617 28.766 30.300 0.139 0.000 2.170 77 R HN 0.800 nan 8.270 nan 0.000 0.496 78 H N 0.680 119.721 119.070 -0.048 0.000 2.511 78 H HA 0.359 4.914 4.556 -0.002 0.000 0.346 78 H C 0.136 175.349 175.328 -0.192 0.000 1.128 78 H CA -0.401 55.585 56.048 -0.102 0.000 1.342 78 H CB 1.301 30.976 29.762 -0.145 0.000 1.470 78 H HN -0.025 nan 8.280 nan 0.000 0.546 79 K N 2.354 122.629 120.400 -0.209 0.000 2.378 79 K HA 0.398 4.716 4.320 -0.002 0.000 0.252 79 K C -1.283 175.171 176.600 -0.244 0.000 0.931 79 K CA -0.702 55.281 56.287 -0.506 0.000 0.794 79 K CB 1.683 33.699 32.500 -0.806 0.000 1.181 79 K HN 0.448 nan 8.250 nan 0.000 0.425 80 V N -0.462 119.349 119.914 -0.173 0.000 2.864 80 V HA 0.720 4.839 4.120 -0.002 0.000 0.314 80 V C -0.855 175.250 176.094 0.018 0.000 1.073 80 V CA -0.518 61.762 62.300 -0.034 0.000 0.956 80 V CB 1.795 33.652 31.823 0.057 0.000 1.023 80 V HN 0.779 nan 8.190 nan 0.000 0.435 81 T N 2.252 116.822 114.554 0.027 0.000 2.921 81 T HA 0.668 5.017 4.350 -0.002 0.000 0.297 81 T C -0.509 174.199 174.700 0.014 0.000 1.013 81 T CA -0.358 61.752 62.100 0.018 0.000 0.990 81 T CB 1.680 70.533 68.868 -0.026 0.000 1.023 81 T HN 0.897 nan 8.240 nan 0.000 0.447 82 S N 1.817 117.502 115.700 -0.025 0.000 2.568 82 S HA 0.616 5.085 4.470 -0.002 0.000 0.293 82 S C -0.813 173.747 174.600 -0.065 0.000 1.089 82 S CA -0.922 57.261 58.200 -0.030 0.000 0.945 82 S CB 1.537 64.757 63.200 0.032 0.000 1.077 82 S HN 0.522 nan 8.310 nan 0.000 0.485 83 K N 1.087 121.461 120.400 -0.043 0.000 2.203 83 K HA 0.800 5.119 4.320 -0.002 0.000 0.251 83 K C -1.335 175.254 176.600 -0.018 0.000 0.944 83 K CA -0.726 55.541 56.287 -0.034 0.000 0.829 83 K CB 2.100 34.576 32.500 -0.041 0.000 1.125 83 K HN 0.296 nan 8.250 nan 0.000 0.430 84 V N 3.356 123.277 119.914 0.011 0.000 2.971 84 V HA 0.415 4.534 4.120 -0.002 0.000 0.309 84 V C -1.300 174.808 176.094 0.023 0.000 1.130 84 V CA -0.938 61.372 62.300 0.016 0.000 0.964 84 V CB 1.916 33.763 31.823 0.039 0.000 1.029 84 V HN 0.635 nan 8.190 nan 0.000 0.427 85 I N 5.754 126.331 120.570 0.013 0.000 2.452 85 I HA 0.365 4.533 4.170 -0.002 0.000 0.287 85 I C 0.238 176.384 176.117 0.049 0.000 1.079 85 I CA 0.520 61.833 61.300 0.023 0.000 1.387 85 I CB 0.455 38.463 38.000 0.013 0.000 1.404 85 I HN 0.766 nan 8.210 nan 0.000 0.522 86 E N 5.268 125.509 120.200 0.067 0.000 2.383 86 E HA 0.538 4.887 4.350 -0.002 0.000 0.275 86 E C -1.382 175.287 176.600 0.115 0.000 0.918 86 E CA -1.295 55.166 56.400 0.100 0.000 0.764 86 E CB 1.542 31.329 29.700 0.146 0.000 1.252 86 E HN 0.251 nan 8.360 nan 0.000 0.449 87 K N 1.001 121.474 120.400 0.122 0.000 2.237 87 K HA 0.377 4.696 4.320 -0.002 0.000 0.270 87 K C -1.235 175.494 176.600 0.215 0.000 1.015 87 K CA -0.230 56.138 56.287 0.136 0.000 0.949 87 K CB 0.535 33.092 32.500 0.094 0.000 0.976 87 K HN 0.441 nan 8.250 nan 0.000 0.472 88 F N 3.577 123.555 119.950 0.047 0.000 2.547 88 F HA 0.473 4.999 4.527 -0.002 0.000 0.316 88 F C -2.286 173.540 175.800 0.043 0.000 1.121 88 F CA -2.209 55.820 58.000 0.049 0.000 0.911 88 F CB 1.000 40.017 39.000 0.029 0.000 1.179 88 F HN 0.448 nan 8.300 nan 0.000 0.443 89 P HA 0.778 nan 4.420 nan 0.000 0.278 89 P C -1.843 175.411 177.300 -0.078 0.000 1.258 89 P CA -0.600 62.105 63.100 -0.659 0.000 0.811 89 P CB 1.669 32.884 31.700 -0.809 0.000 1.063 90 A N 1.161 124.048 122.820 0.112 0.000 2.594 90 A HA 0.620 4.939 4.320 -0.002 0.000 0.296 90 A C -3.054 174.600 177.584 0.118 0.000 1.061 90 A CA -1.295 50.815 52.037 0.122 0.000 0.689 90 A CB 0.672 19.732 19.000 0.099 0.000 1.280 90 A HN 0.351 nan 8.150 nan 0.000 0.406 91 P HA 0.342 nan 4.420 nan 0.000 0.267 91 P C -0.681 176.686 177.300 0.112 0.000 1.200 91 P CA 0.025 62.991 63.100 -0.224 0.000 0.772 91 P CB 0.891 32.470 31.700 -0.202 0.000 0.855 92 V N 2.851 122.897 119.914 0.219 0.000 2.888 92 V HA 0.341 4.460 4.120 -0.002 0.000 0.309 92 V C -1.331 174.942 176.094 0.299 0.000 1.114 92 V CA -0.655 61.794 62.300 0.250 0.000 0.940 92 V CB 1.922 33.888 31.823 0.239 0.000 1.021 92 V HN 0.611 nan 8.190 nan 0.000 0.426 93 H N 6.481 125.654 119.070 0.172 0.000 2.476 93 H HA 0.592 5.147 4.556 -0.001 0.000 0.328 93 H C -1.324 173.960 175.328 -0.074 0.000 1.073 93 H CA -0.426 55.692 56.048 0.118 0.000 1.229 93 H CB 1.547 31.502 29.762 0.322 0.000 1.432 93 H HN 0.606 nan 8.280 nan 0.000 0.477 94 I N 5.232 125.354 120.570 -0.748 0.000 2.436 94 I HA 0.195 4.364 4.170 -0.002 0.000 0.289 94 I C -0.490 175.204 176.117 -0.706 0.000 1.010 94 I CA -0.507 60.387 61.300 -0.677 0.000 1.098 94 I CB 1.563 39.087 38.000 -0.793 0.000 1.266 94 I HN 0.461 nan 8.210 nan 0.000 0.434 95 c N 5.495 123.929 118.600 -0.276 0.000 2.417 95 c HA 0.748 5.317 4.570 -0.002 0.000 0.324 95 c C -0.228 173.849 174.090 -0.021 0.000 1.240 95 c CA -0.687 55.573 56.329 -0.115 0.000 1.632 95 c CB 1.816 44.298 42.510 -0.047 0.000 2.241 95 c HN 0.571 nan 8.230 nan 0.000 0.499 96 V N 4.099 123.968 119.914 -0.074 0.000 2.686 96 V HA 0.817 4.936 4.120 -0.002 0.000 0.306 96 V C -0.277 175.700 176.094 -0.195 0.000 1.065 96 V CA 0.106 62.246 62.300 -0.267 0.000 0.894 96 V CB 2.222 33.677 31.823 -0.614 0.000 1.004 96 V HN 1.076 nan 8.190 nan 0.000 0.424 97 S N 5.455 120.998 115.700 -0.262 0.000 2.600 97 S HA 0.861 5.330 4.470 -0.002 0.000 0.300 97 S C -1.357 172.993 174.600 -0.417 0.000 1.087 97 S CA -0.669 57.299 58.200 -0.386 0.000 0.965 97 S CB 2.003 65.066 63.200 -0.229 0.000 1.089 97 S HN 1.189 nan 8.310 nan 0.000 0.496 98 W N 1.204 121.990 121.300 -0.856 0.000 3.256 98 W HA 0.603 5.262 4.660 -0.002 0.000 0.324 98 W C -1.673 174.625 176.519 -0.368 0.000 1.196 98 W CA -0.412 56.598 57.345 -0.558 0.000 1.206 98 W CB 1.427 30.578 29.460 -0.515 0.000 1.385 98 W HN 0.925 nan 8.180 nan 0.000 0.522 99 E N 3.646 123.136 120.200 -1.184 0.000 2.216 99 E HA 0.252 4.601 4.350 -0.002 0.000 0.260 99 E C 0.137 175.900 176.600 -1.394 0.000 0.880 99 E CA -0.114 55.686 56.400 -1.000 0.000 0.765 99 E CB 2.320 31.700 29.700 -0.534 0.000 1.174 99 E HN 0.413 nan 8.360 nan 0.000 0.417 100 S N 2.721 117.638 115.700 -1.305 0.000 2.368 100 S HA -0.181 4.288 4.470 -0.002 0.000 0.225 100 S C 1.823 176.133 174.600 -0.483 0.000 1.030 100 S CA 2.214 59.832 58.200 -0.971 0.000 0.999 100 S CB -0.166 62.621 63.200 -0.688 0.000 0.844 100 S HN 0.647 nan 8.310 nan 0.000 0.459 101 S N 1.353 116.818 115.700 -0.391 0.000 2.359 101 S HA -0.123 4.346 4.470 -0.002 0.000 0.224 101 S C 2.070 176.564 174.600 -0.178 0.000 1.035 101 S CA 1.781 59.846 58.200 -0.225 0.000 1.018 101 S CB -0.944 62.148 63.200 -0.181 0.000 0.876 101 S HN 0.759 nan 8.310 nan 0.000 0.448 102 S N -0.236 115.330 115.700 -0.224 0.000 2.492 102 S HA 0.507 4.976 4.470 -0.002 0.000 0.218 102 S C 1.758 176.277 174.600 -0.136 0.000 1.016 102 S CA 0.598 58.706 58.200 -0.154 0.000 0.916 102 S CB -0.253 62.857 63.200 -0.151 0.000 0.791 102 S HN 1.530 nan 8.310 nan 0.000 0.513 103 G N 1.322 109.982 108.800 -0.233 0.000 2.199 103 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.254 103 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.254 103 G C 0.034 174.902 174.900 -0.053 0.000 0.982 103 G CA 0.114 45.163 45.100 -0.085 0.000 0.632 103 G HN 0.485 nan 8.290 nan 0.000 0.529 104 I N 1.911 122.379 120.570 -0.170 0.000 2.598 104 I HA 0.468 4.637 4.170 -0.002 0.000 0.284 104 I C 0.973 177.064 176.117 -0.043 0.000 1.140 104 I CA 0.083 61.336 61.300 -0.078 0.000 1.420 104 I CB 0.557 38.497 38.000 -0.100 0.000 1.387 104 I HN 0.442 nan 8.210 nan 0.000 0.553 105 A N 7.452 130.319 122.820 0.078 0.000 2.288 105 A HA 0.584 4.903 4.320 -0.002 0.000 0.320 105 A C -0.122 177.451 177.584 -0.019 0.000 1.217 105 A CA -0.641 51.434 52.037 0.063 0.000 0.840 105 A CB 0.543 19.618 19.000 0.124 0.000 1.179 105 A HN 0.734 nan 8.150 nan 0.000 0.504 106 E N 1.884 122.040 120.200 -0.073 0.000 2.155 106 E HA 0.431 4.780 4.350 -0.002 0.000 0.264 106 E C -1.631 174.931 176.600 -0.064 0.000 0.886 106 E CA -0.213 56.168 56.400 -0.031 0.000 0.752 106 E CB 1.646 31.416 29.700 0.117 0.000 1.133 106 E HN 0.556 nan 8.360 nan 0.000 0.414 107 F N 1.870 121.782 119.950 -0.064 0.000 2.394 107 F HA 0.372 4.898 4.527 -0.002 0.000 0.340 107 F C -0.470 175.209 175.800 -0.202 0.000 1.105 107 F CA -0.270 57.689 58.000 -0.068 0.000 1.124 107 F CB 0.802 39.734 39.000 -0.113 0.000 1.145 107 F HN 0.406 nan 8.300 nan 0.000 0.505 108 W N 5.559 126.865 121.300 0.010 0.000 2.600 108 W HA 0.587 5.247 4.660 -0.001 0.000 0.325 108 W C -1.284 175.144 176.519 -0.152 0.000 1.034 108 W CA -0.609 56.690 57.345 -0.077 0.000 1.226 108 W CB 1.231 30.635 29.460 -0.093 0.000 1.379 108 W HN 0.016 nan 8.180 nan 0.000 0.466 109 I N 4.917 125.474 120.570 -0.022 0.000 2.382 109 I HA 0.152 4.321 4.170 -0.002 0.000 0.286 109 I C 0.010 176.052 176.117 -0.126 0.000 1.002 109 I CA -1.158 60.066 61.300 -0.127 0.000 1.135 109 I CB 1.073 38.957 38.000 -0.193 0.000 1.288 109 I HN 0.547 nan 8.210 nan 0.000 0.448 110 N N 5.214 123.809 118.700 -0.175 0.000 2.714 110 N HA -0.209 4.530 4.740 -0.002 0.000 0.252 110 N C 1.178 176.118 175.510 -0.949 0.000 1.014 110 N CA 1.228 53.938 53.050 -0.567 0.000 0.735 110 N CB -1.009 37.360 38.487 -0.197 0.000 0.924 110 N HN 1.123 nan 8.380 nan 0.000 0.540 111 G N -2.248 106.176 108.800 -0.626 0.000 2.189 111 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.267 111 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.267 111 G C 0.208 175.206 174.900 0.164 0.000 0.975 111 G CA 0.925 45.889 45.100 -0.227 0.000 0.644 111 G HN 0.551 nan 8.290 nan 0.000 0.537 112 T N 3.526 118.111 114.554 0.052 0.000 2.767 112 T HA 0.567 4.916 4.350 -0.002 0.000 0.284 112 T C -2.317 172.238 174.700 -0.241 0.000 0.973 112 T CA -0.894 61.189 62.100 -0.029 0.000 0.996 112 T CB 2.583 71.402 68.868 -0.082 0.000 0.927 112 T HN 0.145 nan 8.240 nan 0.000 0.456 113 P HA 0.251 nan 4.420 nan 0.000 0.282 113 P C -0.321 176.638 177.300 -0.570 0.000 1.262 113 P CA -0.382 62.009 63.100 -1.182 0.000 0.773 113 P CB 0.703 31.580 31.700 -1.372 0.000 0.879 114 L N 2.865 123.814 121.223 -0.457 0.000 2.479 114 L HA 0.285 4.624 4.340 -0.002 0.000 0.249 114 L C 0.778 177.524 176.870 -0.207 0.000 1.178 114 L CA -1.270 53.432 54.840 -0.230 0.000 0.811 114 L CB 0.338 42.333 42.059 -0.106 0.000 1.187 114 L HN 0.120 nan 8.230 nan 0.000 0.480 115 V N 1.233 121.076 119.914 -0.118 0.000 2.599 115 V HA -0.043 4.076 4.120 -0.002 0.000 0.300 115 V C 0.580 176.641 176.094 -0.054 0.000 1.034 115 V CA -0.059 62.189 62.300 -0.087 0.000 1.115 115 V CB 0.025 31.816 31.823 -0.054 0.000 0.934 115 V HN 0.597 nan 8.190 nan 0.000 0.485 116 K N 4.529 124.891 120.400 -0.064 0.000 2.401 116 K HA 0.250 4.568 4.320 -0.002 0.000 0.278 116 K C -0.041 176.561 176.600 0.004 0.000 1.018 116 K CA -0.171 56.097 56.287 -0.032 0.000 0.981 116 K CB 0.441 32.915 32.500 -0.043 0.000 0.933 116 K HN 0.506 nan 8.250 nan 0.000 0.477 117 K N 0.538 120.960 120.400 0.036 0.000 2.378 117 K HA 0.587 4.906 4.320 -0.002 0.000 0.244 117 K C -0.278 176.361 176.600 0.065 0.000 1.039 117 K CA -0.957 55.360 56.287 0.051 0.000 0.863 117 K CB 2.113 34.659 32.500 0.076 0.000 1.326 117 K HN 0.774 nan 8.250 nan 0.000 0.460 118 G N 0.696 109.540 108.800 0.074 0.000 2.682 118 G HA2 0.716 4.675 3.960 -0.002 0.000 0.300 118 G HA3 0.716 4.675 3.960 -0.002 0.000 0.300 118 G C -1.274 173.705 174.900 0.131 0.000 1.391 118 G CA -0.706 44.455 45.100 0.101 0.000 0.990 118 G HN 0.515 nan 8.290 nan 0.000 0.501 119 L N -1.147 120.205 121.223 0.216 0.000 2.653 119 L HA 0.745 5.084 4.340 -0.002 0.000 0.257 119 L C 0.216 177.265 176.870 0.297 0.000 0.969 119 L CA -1.355 53.607 54.840 0.203 0.000 0.869 119 L CB 1.871 44.005 42.059 0.126 0.000 1.439 119 L HN 0.618 nan 8.230 nan 0.000 0.414 120 R N 0.763 121.356 120.500 0.155 0.000 3.416 120 R HA -0.188 4.151 4.340 -0.002 0.000 0.263 120 R C -0.083 176.429 176.300 0.353 0.000 1.053 120 R CA 1.021 57.192 56.100 0.117 0.000 0.705 120 R CB -1.255 28.975 30.300 -0.117 0.000 1.124 120 R HN 0.923 nan 8.270 nan 0.000 0.444 121 Q N 0.292 120.223 119.800 0.219 0.000 2.263 121 Q HA 0.158 4.497 4.340 -0.002 0.000 0.289 121 Q C 1.300 177.383 176.000 0.139 0.000 1.061 121 Q CA 1.501 57.382 55.803 0.129 0.000 0.927 121 Q CB 0.333 29.109 28.738 0.063 0.000 1.154 121 Q HN 0.510 nan 8.270 nan 0.000 0.378 122 G N 3.088 111.937 108.800 0.082 0.000 2.176 122 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.253 122 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.253 122 G C -0.431 174.594 174.900 0.208 0.000 0.979 122 G CA 0.248 45.407 45.100 0.098 0.000 0.641 122 G HN 0.710 nan 8.290 nan 0.000 0.530 123 Y N 0.348 120.744 120.300 0.161 0.000 2.301 123 Y HA 0.624 5.173 4.550 -0.002 0.000 0.328 123 Y C -0.327 175.725 175.900 0.254 0.000 1.242 123 Y CA -0.975 57.287 58.100 0.271 0.000 1.323 123 Y CB 0.496 39.089 38.460 0.221 0.000 1.266 123 Y HN 0.009 nan 8.280 nan 0.000 0.527 124 F N 5.138 124.817 119.950 -0.452 0.000 2.449 124 F HA 0.332 4.858 4.527 -0.002 0.000 0.342 124 F C -0.306 175.227 175.800 -0.446 0.000 1.127 124 F CA -1.078 56.789 58.000 -0.222 0.000 0.975 124 F CB 1.311 40.215 39.000 -0.160 0.000 1.146 124 F HN 0.319 nan 8.300 nan 0.000 0.444 125 V N 4.944 124.947 119.914 0.148 0.000 2.479 125 V HA 0.182 4.301 4.120 -0.002 0.000 0.281 125 V C 0.455 176.655 176.094 0.176 0.000 1.031 125 V CA -0.399 62.008 62.300 0.177 0.000 1.038 125 V CB 0.187 32.066 31.823 0.093 0.000 0.981 125 V HN 0.654 nan 8.190 nan 0.000 0.478 126 E N 4.793 125.100 120.200 0.177 0.000 2.436 126 E HA 0.289 4.638 4.350 -0.002 0.000 0.262 126 E C 0.447 177.194 176.600 0.245 0.000 1.063 126 E CA 0.619 57.119 56.400 0.167 0.000 0.944 126 E CB 1.215 30.997 29.700 0.136 0.000 0.950 126 E HN 0.965 nan 8.360 nan 0.000 0.444 127 A N 2.082 125.003 122.820 0.169 0.000 2.336 127 A HA 0.194 4.513 4.320 -0.002 0.000 0.291 127 A C -0.029 177.616 177.584 0.102 0.000 1.266 127 A CA -0.325 51.811 52.037 0.165 0.000 0.891 127 A CB 0.396 19.471 19.000 0.124 0.000 1.366 127 A HN 0.708 nan 8.150 nan 0.000 0.507 128 Q N -1.681 118.165 119.800 0.076 0.000 2.460 128 Q HA -0.117 4.222 4.340 -0.002 0.000 0.311 128 Q C -2.309 173.743 176.000 0.087 0.000 1.396 128 Q CA 0.694 56.538 55.803 0.068 0.000 0.838 128 Q CB -2.029 26.746 28.738 0.062 0.000 1.140 128 Q HN 0.649 nan 8.270 nan 0.000 0.415 129 P HA 0.376 nan 4.420 nan 0.000 0.281 129 P C -0.562 176.595 177.300 -0.239 0.000 1.264 129 P CA -0.457 62.471 63.100 -0.287 0.000 0.824 129 P CB 0.979 32.024 31.700 -1.092 0.000 1.092 130 K N 1.151 121.366 120.400 -0.309 0.000 2.339 130 K HA 0.513 4.831 4.320 -0.002 0.000 0.264 130 K C -0.513 175.895 176.600 -0.319 0.000 0.986 130 K CA -0.305 55.767 56.287 -0.359 0.000 0.866 130 K CB 0.365 32.557 32.500 -0.513 0.000 1.103 130 K HN 0.386 nan 8.250 nan 0.000 0.441 131 I N 4.429 124.828 120.570 -0.286 0.000 2.354 131 I HA 0.354 4.523 4.170 -0.002 0.000 0.292 131 I C -0.561 175.405 176.117 -0.252 0.000 0.989 131 I CA -1.176 59.926 61.300 -0.330 0.000 1.188 131 I CB 1.484 39.295 38.000 -0.314 0.000 1.342 131 I HN 0.250 nan 8.210 nan 0.000 0.457 132 V N 5.261 125.006 119.914 -0.281 0.000 2.709 132 V HA 0.607 4.725 4.120 -0.002 0.000 0.308 132 V C -1.120 174.829 176.094 -0.241 0.000 1.062 132 V CA -0.747 61.451 62.300 -0.170 0.000 0.901 132 V CB 1.931 33.715 31.823 -0.066 0.000 1.003 132 V HN 0.436 nan 8.190 nan 0.000 0.425 133 L N 4.492 125.616 121.223 -0.165 0.000 2.334 133 L HA 0.970 5.309 4.340 -0.002 0.000 0.275 133 L C 1.298 177.971 176.870 -0.328 0.000 1.036 133 L CA 1.293 55.998 54.840 -0.225 0.000 0.807 133 L CB 1.054 43.087 42.059 -0.043 0.000 1.231 133 L HN 1.266 nan 8.230 nan 0.000 0.438 134 G N 0.994 109.413 108.800 -0.635 0.000 2.258 134 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.233 134 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.233 134 G C 0.256 174.942 174.900 -0.357 0.000 1.006 134 G CA -0.183 44.474 45.100 -0.738 0.000 0.620 134 G HN 0.479 nan 8.290 nan 0.000 0.511 135 Q N -0.257 119.317 119.800 -0.377 0.000 2.456 135 Q HA 0.535 4.874 4.340 -0.002 0.000 0.284 135 Q C -1.291 174.583 176.000 -0.211 0.000 1.061 135 Q CA -0.809 54.745 55.803 -0.414 0.000 0.799 135 Q CB 1.849 29.915 28.738 -1.119 0.000 1.445 135 Q HN 0.270 nan 8.270 nan 0.000 0.411 136 E N 1.651 121.837 120.200 -0.024 0.000 2.227 136 E HA 0.197 4.545 4.350 -0.002 0.000 0.282 136 E C -0.968 175.747 176.600 0.192 0.000 1.015 136 E CA -0.248 56.203 56.400 0.086 0.000 0.823 136 E CB 1.025 30.804 29.700 0.132 0.000 1.081 136 E HN 0.402 nan 8.360 nan 0.000 0.396 137 Q N 2.503 122.390 119.800 0.144 0.000 2.261 137 Q HA 0.159 4.498 4.340 -0.002 0.000 0.252 137 Q C -0.334 175.688 176.000 0.037 0.000 0.915 137 Q CA -0.268 55.617 55.803 0.137 0.000 0.915 137 Q CB 1.048 29.834 28.738 0.081 0.000 1.204 137 Q HN 0.364 nan 8.270 nan 0.000 0.421 138 D N -0.083 120.315 120.400 -0.003 0.000 2.474 138 D HA 0.053 4.691 4.640 -0.002 0.000 0.213 138 D C 0.178 176.458 176.300 -0.034 0.000 1.120 138 D CA 0.422 54.406 54.000 -0.028 0.000 0.836 138 D CB 0.754 41.535 40.800 -0.032 0.000 1.019 138 D HN 0.461 nan 8.370 nan 0.000 0.507 139 S N -1.005 114.664 115.700 -0.052 0.000 2.811 139 S HA 0.310 4.779 4.470 -0.002 0.000 0.311 139 S C -0.729 173.889 174.600 0.031 0.000 1.152 139 S CA -0.741 57.445 58.200 -0.024 0.000 0.864 139 S CB 1.136 64.293 63.200 -0.071 0.000 1.226 139 S HN -0.046 nan 8.310 nan 0.000 0.541 140 Y N 1.565 121.814 120.300 -0.085 0.000 2.517 140 Y HA 0.450 4.999 4.550 -0.002 0.000 0.341 140 Y C 1.369 177.213 175.900 -0.094 0.000 1.247 140 Y CA 0.349 58.403 58.100 -0.077 0.000 1.774 140 Y CB -0.767 37.657 38.460 -0.061 0.000 1.641 140 Y HN 1.230 nan 8.280 nan 0.000 0.457 141 G N 1.817 110.473 108.800 -0.241 0.000 2.201 141 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.212 141 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.212 141 G C 0.406 175.134 174.900 -0.286 0.000 0.994 141 G CA -0.144 44.794 45.100 -0.269 0.000 0.644 141 G HN 1.161 nan 8.290 nan 0.000 0.508 142 G N -1.151 107.400 108.800 -0.414 0.000 3.003 142 G HA2 0.625 4.584 3.960 -0.002 0.000 0.243 142 G HA3 0.625 4.584 3.960 -0.002 0.000 0.243 142 G C -0.044 174.373 174.900 -0.806 0.000 1.176 142 G CA 0.403 44.956 45.100 -0.912 0.000 0.812 142 G HN 0.999 nan 8.290 nan 0.000 0.584 143 K N -0.173 119.818 120.400 -0.682 0.000 3.974 143 K HA -0.151 4.168 4.320 -0.002 0.000 0.280 143 K C -0.640 175.829 176.600 -0.218 0.000 0.949 143 K CA -0.078 55.997 56.287 -0.354 0.000 0.817 143 K CB -1.201 31.191 32.500 -0.180 0.000 1.535 143 K HN 0.214 nan 8.250 nan 0.000 0.444 144 F N 0.482 120.390 119.950 -0.070 0.000 2.368 144 F HA 0.382 4.908 4.527 -0.002 0.000 0.308 144 F C 1.037 176.821 175.800 -0.026 0.000 1.198 144 F CA -0.924 57.039 58.000 -0.062 0.000 1.130 144 F CB 0.548 39.498 39.000 -0.083 0.000 1.300 144 F HN 0.146 nan 8.300 nan 0.000 0.537 145 D N 0.028 120.558 120.400 0.218 0.000 2.602 145 D HA 0.186 4.825 4.640 -0.002 0.000 0.245 145 D C 0.815 177.174 176.300 0.097 0.000 1.325 145 D CA -0.474 53.599 54.000 0.122 0.000 0.952 145 D CB 1.124 41.983 40.800 0.098 0.000 1.317 145 D HN 0.520 nan 8.370 nan 0.000 0.577 146 R N 1.915 122.463 120.500 0.080 0.000 2.119 146 R HA -0.183 4.156 4.340 -0.002 0.000 0.246 146 R C 1.567 177.897 176.300 0.050 0.000 1.146 146 R CA 2.213 58.347 56.100 0.057 0.000 0.962 146 R CB -0.050 30.280 30.300 0.050 0.000 0.863 146 R HN 0.423 nan 8.270 nan 0.000 0.442 147 S N -0.763 114.972 115.700 0.058 0.000 2.603 147 S HA -0.074 4.395 4.470 -0.002 0.000 0.229 147 S C 1.257 175.910 174.600 0.087 0.000 0.972 147 S CA 0.685 58.922 58.200 0.060 0.000 0.935 147 S CB 0.235 63.469 63.200 0.057 0.000 0.769 147 S HN 0.494 nan 8.310 nan 0.000 0.536 148 Q N 1.273 121.136 119.800 0.105 0.000 2.189 148 Q HA 0.216 4.555 4.340 -0.002 0.000 0.223 148 Q C -0.006 176.066 176.000 0.120 0.000 0.828 148 Q CA -0.102 55.793 55.803 0.154 0.000 0.967 148 Q CB 1.057 29.925 28.738 0.217 0.000 1.139 148 Q HN 0.708 nan 8.270 nan 0.000 0.497 149 S N 0.066 115.800 115.700 0.056 0.000 2.572 149 S HA 0.194 4.663 4.470 -0.002 0.000 0.279 149 S C -0.356 174.232 174.600 -0.020 0.000 1.341 149 S CA -0.639 57.557 58.200 -0.007 0.000 1.043 149 S CB 0.547 63.726 63.200 -0.035 0.000 0.887 149 S HN 0.223 nan 8.310 nan 0.000 0.516 150 F N 3.154 122.951 119.950 -0.255 0.000 2.420 150 F HA 0.553 5.079 4.527 -0.002 0.000 0.352 150 F C -0.646 174.942 175.800 -0.353 0.000 1.108 150 F CA -0.754 57.004 58.000 -0.404 0.000 1.162 150 F CB 0.654 39.355 39.000 -0.498 0.000 1.118 150 F HN 0.449 nan 8.300 nan 0.000 0.510 151 V N 6.647 125.936 119.914 -1.041 0.000 2.417 151 V HA 0.903 5.022 4.120 -0.002 0.000 0.291 151 V C 0.283 175.694 176.094 -1.137 0.000 1.024 151 V CA 0.177 62.034 62.300 -0.739 0.000 0.861 151 V CB 0.542 32.115 31.823 -0.416 0.000 0.985 151 V HN 1.212 nan 8.190 nan 0.000 0.436 152 G N 4.873 113.302 108.800 -0.618 0.000 2.236 152 G HA2 0.057 4.016 3.960 -0.002 0.000 0.231 152 G HA3 0.057 4.016 3.960 -0.002 0.000 0.231 152 G C -1.176 173.863 174.900 0.232 0.000 1.334 152 G CA -0.681 44.184 45.100 -0.392 0.000 1.137 152 G HN 0.607 nan 8.290 nan 0.000 0.482 153 E N -0.395 120.064 120.200 0.433 0.000 2.234 153 E HA 0.663 5.012 4.350 -0.002 0.000 0.266 153 E C -0.949 176.086 176.600 0.725 0.000 0.877 153 E CA -0.612 56.162 56.400 0.623 0.000 0.758 153 E CB 2.576 32.627 29.700 0.585 0.000 1.170 153 E HN 0.479 nan 8.360 nan 0.000 0.415 154 I N 1.744 122.704 120.570 0.649 0.000 2.498 154 I HA 0.592 4.760 4.170 -0.002 0.000 0.290 154 I C 0.145 176.409 176.117 0.244 0.000 1.032 154 I CA -0.609 60.942 61.300 0.419 0.000 1.073 154 I CB 2.121 40.251 38.000 0.216 0.000 1.251 154 I HN 0.601 nan 8.210 nan 0.000 0.426 155 G N 2.159 110.951 108.800 -0.013 0.000 2.766 155 G HA2 0.457 4.416 3.960 -0.002 0.000 0.288 155 G HA3 0.457 4.416 3.960 -0.002 0.000 0.288 155 G C -1.018 173.284 174.900 -0.997 0.000 1.408 155 G CA -0.465 44.250 45.100 -0.641 0.000 0.852 155 G HN 0.566 nan 8.290 nan 0.000 0.487 156 D N -0.867 118.515 120.400 -1.698 0.000 2.689 156 D HA -0.140 4.499 4.640 -0.002 0.000 0.237 156 D C 0.094 176.071 176.300 -0.538 0.000 1.148 156 D CA 0.488 53.964 54.000 -0.873 0.000 0.656 156 D CB -0.541 40.198 40.800 -0.102 0.000 1.050 156 D HN 0.239 nan 8.370 nan 0.000 0.426 157 L N 1.041 121.710 121.223 -0.923 0.000 2.281 157 L HA 0.370 4.709 4.340 -0.002 0.000 0.285 157 L C -0.697 175.964 176.870 -0.350 0.000 1.074 157 L CA -0.224 54.462 54.840 -0.256 0.000 0.817 157 L CB -0.071 41.952 42.059 -0.059 0.000 1.168 157 L HN 0.021 nan 8.230 nan 0.000 0.434 158 Y N 5.075 125.399 120.300 0.041 0.000 2.524 158 Y HA 0.607 5.156 4.550 -0.002 0.000 0.347 158 Y C 0.001 175.716 175.900 -0.309 0.000 1.005 158 Y CA -0.682 57.273 58.100 -0.243 0.000 1.025 158 Y CB 2.177 40.314 38.460 -0.539 0.000 1.275 158 Y HN 0.536 nan 8.280 nan 0.000 0.460 159 M N 3.372 122.804 119.600 -0.280 0.000 2.267 159 M HA 0.399 4.878 4.480 -0.002 0.000 0.289 159 M C -2.063 174.177 176.300 -0.100 0.000 1.043 159 M CA -0.332 54.944 55.300 -0.041 0.000 0.928 159 M CB 1.836 34.489 32.600 0.089 0.000 1.613 159 M HN 0.690 nan 8.290 nan 0.000 0.450 160 W N 2.624 124.049 121.300 0.209 0.000 2.639 160 W HA 0.290 4.948 4.660 -0.003 0.000 0.347 160 W C 0.106 176.744 176.519 0.198 0.000 1.067 160 W CA -0.519 56.928 57.345 0.171 0.000 1.218 160 W CB 1.427 30.955 29.460 0.112 0.000 1.393 160 W HN 0.629 nan 8.180 nan 0.000 0.557 161 D N 0.222 120.853 120.400 0.385 0.000 2.690 161 D HA 0.053 4.692 4.640 -0.002 0.000 0.236 161 D C 0.027 176.468 176.300 0.235 0.000 1.218 161 D CA 0.047 54.229 54.000 0.303 0.000 0.829 161 D CB -0.173 40.766 40.800 0.232 0.000 1.009 161 D HN 0.180 nan 8.370 nan 0.000 0.482 162 S N -1.891 113.947 115.700 0.230 0.000 2.596 162 S HA 0.509 4.978 4.470 -0.002 0.000 0.270 162 S C -0.765 173.837 174.600 0.003 0.000 1.155 162 S CA -0.968 57.284 58.200 0.087 0.000 0.827 162 S CB 1.614 64.848 63.200 0.057 0.000 1.130 162 S HN -0.073 nan 8.310 nan 0.000 0.467 163 V N 2.431 122.293 119.914 -0.087 0.000 2.389 163 V HA 0.313 4.432 4.120 -0.002 0.000 0.264 163 V C -0.384 175.590 176.094 -0.201 0.000 1.049 163 V CA -0.524 61.684 62.300 -0.154 0.000 0.932 163 V CB 0.244 31.967 31.823 -0.166 0.000 1.011 163 V HN 0.735 nan 8.190 nan 0.000 0.475 164 L N 9.936 130.983 121.223 -0.293 0.000 2.410 164 L HA 0.341 4.680 4.340 -0.002 0.000 0.273 164 L C -1.545 175.118 176.870 -0.346 0.000 1.152 164 L CA -1.079 53.515 54.840 -0.410 0.000 0.855 164 L CB 0.382 42.058 42.059 -0.637 0.000 1.129 164 L HN 0.452 nan 8.230 nan 0.000 0.463 165 P HA 0.190 nan 4.420 nan 0.000 0.272 165 P C -2.279 174.803 177.300 -0.363 0.000 1.240 165 P CA -1.457 61.497 63.100 -0.243 0.000 0.791 165 P CB 0.091 31.684 31.700 -0.177 0.000 0.978 166 P HA -0.219 nan 4.420 nan 0.000 0.216 166 P C 1.573 178.635 177.300 -0.396 0.000 1.150 166 P CA 1.721 64.531 63.100 -0.483 0.000 0.843 166 P CB -0.174 31.470 31.700 -0.093 0.000 0.787 167 E N -0.556 119.498 120.200 -0.244 0.000 2.077 167 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 167 E C 1.340 177.804 176.600 -0.227 0.000 0.989 167 E CA 1.313 57.600 56.400 -0.188 0.000 0.800 167 E CB -1.279 28.343 29.700 -0.131 0.000 0.746 167 E HN 0.297 nan 8.360 nan 0.000 0.452 168 N N 0.881 119.405 118.700 -0.294 0.000 2.354 168 N HA -0.002 4.736 4.740 -0.002 0.000 0.179 168 N C 1.986 177.264 175.510 -0.387 0.000 1.021 168 N CA 0.552 53.405 53.050 -0.327 0.000 0.887 168 N CB -0.030 38.221 38.487 -0.393 0.000 0.974 168 N HN 0.194 nan 8.380 nan 0.000 0.437 169 I N 0.934 121.208 120.570 -0.493 0.000 2.179 169 I HA -0.193 3.976 4.170 -0.002 0.000 0.242 169 I C 2.185 178.138 176.117 -0.273 0.000 1.088 169 I CA 0.764 61.757 61.300 -0.512 0.000 1.357 169 I CB -0.892 36.492 38.000 -1.026 0.000 1.051 169 I HN 0.063 nan 8.210 nan 0.000 0.409 170 L N 0.605 121.675 121.223 -0.255 0.000 2.079 170 L HA -0.187 4.151 4.340 -0.002 0.000 0.210 170 L C 2.709 179.549 176.870 -0.051 0.000 1.081 170 L CA 1.553 56.349 54.840 -0.073 0.000 0.752 170 L CB -0.504 41.517 42.059 -0.064 0.000 0.896 170 L HN 0.119 nan 8.230 nan 0.000 0.433 171 S N -0.791 114.840 115.700 -0.115 0.000 2.356 171 S HA -0.209 4.260 4.470 -0.002 0.000 0.223 171 S C 2.127 176.663 174.600 -0.107 0.000 1.032 171 S CA 1.159 59.294 58.200 -0.108 0.000 1.005 171 S CB -0.548 62.580 63.200 -0.120 0.000 0.867 171 S HN 0.592 nan 8.310 nan 0.000 0.449 172 A N 0.780 123.545 122.820 -0.092 0.000 1.883 172 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 172 A C 1.983 179.467 177.584 -0.167 0.000 1.186 172 A CA 1.837 53.856 52.037 -0.029 0.000 0.624 172 A CB -1.098 17.990 19.000 0.146 0.000 0.822 172 A HN 0.571 nan 8.150 nan 0.000 0.444 173 Y N 0.708 120.751 120.300 -0.428 0.000 2.165 173 Y HA -0.243 4.306 4.550 -0.001 0.000 0.286 173 Y C 2.286 177.953 175.900 -0.387 0.000 1.155 173 Y CA 2.284 59.946 58.100 -0.730 0.000 1.164 173 Y CB -0.578 37.660 38.460 -0.369 0.000 0.978 173 Y HN 0.472 nan 8.280 nan 0.000 0.513 174 Q N -0.792 118.797 119.800 -0.350 0.000 2.472 174 Q HA 0.129 4.468 4.340 -0.002 0.000 0.208 174 Q C 1.401 177.250 176.000 -0.252 0.000 0.958 174 Q CA 0.700 56.295 55.803 -0.347 0.000 0.932 174 Q CB 0.035 28.658 28.738 -0.192 0.000 1.007 174 Q HN 0.716 nan 8.270 nan 0.000 0.508 175 G N 0.981 109.658 108.800 -0.206 0.000 2.141 175 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.231 175 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.231 175 G C 0.323 175.174 174.900 -0.081 0.000 0.984 175 G CA 0.358 45.384 45.100 -0.124 0.000 0.660 175 G HN 0.347 nan 8.290 nan 0.000 0.525 176 T N 0.110 114.610 114.554 -0.091 0.000 3.390 176 T HA 0.606 4.955 4.350 -0.002 0.000 0.315 176 T C -2.082 172.569 174.700 -0.081 0.000 1.799 176 T CA -1.335 60.724 62.100 -0.070 0.000 1.553 176 T CB 2.134 70.966 68.868 -0.060 0.000 1.002 176 T HN 0.287 nan 8.240 nan 0.000 0.715 177 P HA 0.237 nan 4.420 nan 0.000 0.271 177 P C 0.123 177.412 177.300 -0.019 0.000 1.218 177 P CA -0.742 62.286 63.100 -0.120 0.000 0.780 177 P CB 0.872 32.286 31.700 -0.477 0.000 0.901 178 L N 5.516 126.798 121.223 0.099 0.000 2.483 178 L HA 0.178 4.517 4.340 -0.002 0.000 0.276 178 L C -1.954 175.130 176.870 0.357 0.000 1.213 178 L CA -1.268 53.683 54.840 0.185 0.000 0.843 178 L CB -1.040 41.087 42.059 0.113 0.000 1.107 178 L HN 0.322 nan 8.230 nan 0.000 0.487 179 P HA 0.169 nan 4.420 nan 0.000 0.265 179 P C -1.433 175.990 177.300 0.205 0.000 1.193 179 P CA -0.001 63.209 63.100 0.183 0.000 0.765 179 P CB 0.567 32.349 31.700 0.137 0.000 0.823 180 A N 2.984 125.771 122.820 -0.054 0.000 2.331 180 A HA 0.414 4.733 4.320 -0.002 0.000 0.320 180 A C 0.765 178.267 177.584 -0.137 0.000 1.138 180 A CA -0.522 51.239 52.037 -0.459 0.000 0.790 180 A CB 0.596 18.979 19.000 -1.027 0.000 1.206 180 A HN 0.585 nan 8.150 nan 0.000 0.470 181 N N 2.113 120.784 118.700 -0.049 0.000 2.299 181 N HA 0.046 4.784 4.740 -0.002 0.000 0.187 181 N C 0.681 176.231 175.510 0.067 0.000 1.099 181 N CA 0.739 53.820 53.050 0.052 0.000 0.867 181 N CB -0.197 38.354 38.487 0.108 0.000 0.974 181 N HN 0.589 nan 8.380 nan 0.000 0.477 182 I N -0.940 119.661 120.570 0.051 0.000 2.685 182 I HA 0.154 4.323 4.170 -0.002 0.000 0.251 182 I C -0.299 175.871 176.117 0.089 0.000 1.102 182 I CA 0.326 61.685 61.300 0.098 0.000 1.442 182 I CB 0.199 38.288 38.000 0.148 0.000 1.194 182 I HN -0.035 nan 8.210 nan 0.000 0.448 183 L N 0.808 122.059 121.223 0.048 0.000 2.410 183 L HA 0.479 4.818 4.340 -0.002 0.000 0.270 183 L C -1.389 175.480 176.870 -0.002 0.000 0.983 183 L CA -0.302 54.578 54.840 0.067 0.000 0.822 183 L CB 1.430 43.572 42.059 0.139 0.000 1.285 183 L HN -0.024 nan 8.230 nan 0.000 0.409 184 D N 1.417 121.833 120.400 0.027 0.000 2.686 184 D HA 0.122 4.761 4.640 -0.002 0.000 0.249 184 D C 0.426 176.713 176.300 -0.023 0.000 1.260 184 D CA -0.414 53.601 54.000 0.025 0.000 0.910 184 D CB 1.046 41.907 40.800 0.101 0.000 1.323 184 D HN 0.528 nan 8.370 nan 0.000 0.561 185 W N 3.238 124.202 121.300 -0.560 0.000 2.350 185 W HA -0.151 4.507 4.660 -0.003 0.000 0.289 185 W C 0.806 177.233 176.519 -0.153 0.000 1.215 185 W CA 0.873 57.957 57.345 -0.436 0.000 1.236 185 W CB 0.450 29.482 29.460 -0.713 0.000 1.130 185 W HN 0.584 nan 8.180 nan 0.000 0.541 186 Q N -0.669 119.176 119.800 0.075 0.000 2.403 186 Q HA 0.116 4.455 4.340 -0.002 0.000 0.203 186 Q C 0.435 176.444 176.000 0.015 0.000 0.932 186 Q CA 0.495 56.332 55.803 0.057 0.000 0.945 186 Q CB 0.390 29.229 28.738 0.169 0.000 1.045 186 Q HN 0.092 nan 8.270 nan 0.000 0.511 187 A N 0.919 123.751 122.820 0.019 0.000 3.464 187 A HA 0.332 4.650 4.320 -0.002 0.000 0.243 187 A C -1.303 176.343 177.584 0.103 0.000 1.100 187 A CA -0.524 51.547 52.037 0.055 0.000 0.957 187 A CB 0.162 19.203 19.000 0.069 0.000 1.340 187 A HN 0.182 nan 8.150 nan 0.000 0.645 188 L N 0.992 122.252 121.223 0.061 0.000 2.275 188 L HA 0.429 4.768 4.340 -0.002 0.000 0.288 188 L C 0.172 177.139 176.870 0.162 0.000 1.046 188 L CA -0.104 54.799 54.840 0.104 0.000 0.805 188 L CB 1.095 43.147 42.059 -0.011 0.000 1.193 188 L HN 0.569 nan 8.230 nan 0.000 0.426 189 N N 4.024 122.731 118.700 0.012 0.000 2.462 189 N HA 0.352 5.091 4.740 -0.002 0.000 0.242 189 N C -1.644 173.834 175.510 -0.054 0.000 1.010 189 N CA -0.462 52.420 53.050 -0.281 0.000 0.939 189 N CB 0.419 38.519 38.487 -0.645 0.000 1.127 189 N HN 0.547 nan 8.380 nan 0.000 0.509 190 Y N 0.328 120.561 120.300 -0.111 0.000 2.581 190 Y HA 0.541 5.089 4.550 -0.002 0.000 0.345 190 Y C -1.339 174.511 175.900 -0.083 0.000 1.036 190 Y CA -1.215 56.848 58.100 -0.062 0.000 1.042 190 Y CB 1.115 39.601 38.460 0.043 0.000 1.289 190 Y HN 0.220 nan 8.280 nan 0.000 0.471 191 E N 3.017 123.240 120.200 0.038 0.000 2.185 191 E HA 0.426 4.775 4.350 -0.002 0.000 0.261 191 E C -1.185 175.394 176.600 -0.036 0.000 0.879 191 E CA -0.617 55.757 56.400 -0.043 0.000 0.756 191 E CB 2.257 31.914 29.700 -0.073 0.000 1.152 191 E HN 0.600 nan 8.360 nan 0.000 0.416 192 I N 3.630 124.195 120.570 -0.008 0.000 2.471 192 I HA 0.130 4.299 4.170 -0.002 0.000 0.286 192 I C 0.155 176.169 176.117 -0.172 0.000 1.079 192 I CA -0.031 61.199 61.300 -0.118 0.000 1.398 192 I CB 0.255 38.237 38.000 -0.030 0.000 1.403 192 I HN 0.242 nan 8.210 nan 0.000 0.530 193 R N 5.285 125.595 120.500 -0.315 0.000 2.451 193 R HA 0.568 4.907 4.340 -0.002 0.000 0.307 193 R C 0.209 176.401 176.300 -0.180 0.000 0.965 193 R CA -0.231 55.688 56.100 -0.302 0.000 0.865 193 R CB 1.403 31.360 30.300 -0.573 0.000 1.174 193 R HN 0.936 nan 8.270 nan 0.000 0.455 194 G N 2.362 111.139 108.800 -0.038 0.000 2.512 194 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.240 194 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.240 194 G C -1.157 173.805 174.900 0.104 0.000 1.246 194 G CA -0.284 44.847 45.100 0.052 0.000 0.919 194 G HN 0.504 nan 8.290 nan 0.000 0.577 195 Y N 1.608 121.895 120.300 -0.021 0.000 2.636 195 Y HA 0.564 5.113 4.550 -0.002 0.000 0.341 195 Y C 0.253 176.110 175.900 -0.071 0.000 1.169 195 Y CA -0.979 57.104 58.100 -0.029 0.000 1.498 195 Y CB -0.014 38.445 38.460 -0.002 0.000 1.362 195 Y HN 0.584 nan 8.280 nan 0.000 0.494 196 V N 7.188 127.017 119.914 -0.143 0.000 2.623 196 V HA 0.404 4.523 4.120 -0.002 0.000 0.304 196 V C -0.596 175.365 176.094 -0.223 0.000 1.054 196 V CA -0.959 61.110 62.300 -0.385 0.000 0.882 196 V CB 1.983 33.477 31.823 -0.548 0.000 1.002 196 V HN 0.305 nan 8.190 nan 0.000 0.424 197 I N 5.083 125.509 120.570 -0.240 0.000 2.404 197 I HA 0.500 4.669 4.170 -0.002 0.000 0.293 197 I C -0.023 176.089 176.117 -0.009 0.000 0.992 197 I CA -0.754 60.499 61.300 -0.078 0.000 1.149 197 I CB 1.929 39.884 38.000 -0.075 0.000 1.315 197 I HN 0.479 nan 8.210 nan 0.000 0.446 198 I N 6.552 127.144 120.570 0.037 0.000 2.416 198 I HA 0.225 4.394 4.170 -0.002 0.000 0.288 198 I C 0.446 176.566 176.117 0.006 0.000 1.051 198 I CA 0.012 61.316 61.300 0.007 0.000 1.375 198 I CB 0.371 38.348 38.000 -0.039 0.000 1.407 198 I HN 0.345 nan 8.210 nan 0.000 0.516 199 K N 6.447 126.856 120.400 0.015 0.000 2.482 199 K HA 0.523 4.842 4.320 -0.002 0.000 0.257 199 K C -2.672 173.945 176.600 0.028 0.000 0.969 199 K CA -2.020 54.286 56.287 0.033 0.000 0.842 199 K CB 2.021 34.559 32.500 0.064 0.000 1.359 199 K HN 0.059 nan 8.250 nan 0.000 0.441 200 P HA 0.015 nan 4.420 nan 0.000 0.266 200 P C -0.451 176.841 177.300 -0.014 0.000 1.195 200 P CA -0.444 62.656 63.100 -0.000 0.000 0.768 200 P CB 0.343 32.043 31.700 0.001 0.000 0.838 201 L N 5.212 126.379 121.223 -0.094 0.000 2.369 201 L HA 0.114 4.453 4.340 -0.002 0.000 0.279 201 L C 0.770 177.486 176.870 -0.257 0.000 1.108 201 L CA 0.384 55.052 54.840 -0.286 0.000 0.852 201 L CB 0.216 42.023 42.059 -0.420 0.000 1.169 201 L HN 0.274 nan 8.230 nan 0.000 0.452 202 V N 2.984 122.778 119.914 -0.201 0.000 3.605 202 V HA 0.147 4.266 4.120 -0.002 0.000 0.284 202 V C 0.779 176.889 176.094 0.027 0.000 1.386 202 V CA 0.099 62.381 62.300 -0.030 0.000 1.053 202 V CB -0.223 31.660 31.823 0.100 0.000 0.857 202 V HN 0.915 nan 8.190 nan 0.000 0.436 203 W N 0.004 121.310 121.300 0.010 0.000 3.223 203 W HA 0.720 5.380 4.660 -0.000 0.000 0.389 203 W C -0.290 176.172 176.519 -0.094 0.000 1.118 203 W CA -0.504 56.798 57.345 -0.072 0.000 1.902 203 W CB -0.574 28.771 29.460 -0.191 0.000 1.094 203 W HN 0.087 nan 8.180 nan 0.000 0.666 204 V N 0.000 119.839 119.914 -0.125 0.000 2.409 204 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 204 V CA 0.000 62.232 62.300 -0.114 0.000 1.235 204 V CB 0.000 31.683 31.823 -0.233 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556