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 3ea2_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASSVNELENW SKWMQPIPDN IPLARISIPG THDSGTFKLQ NPIKQVWGMT DATA SEQUENCE QEYDFRYQMD HGARIFDIRG RLTDDNTIVL HHGPLYLYVT LHEFINEAKQ DATA SEQUENCE FLKDNPSETI IMSLKKEYED MKGAEGSFSS TFEKNYFVDP IFLKTEGNIK DATA SEQUENCE LGDARGKIVL LKRYSGSNES GGYNNFYWPD NETFTTTVNQ NVNVTVQDKY DATA SEQUENCE KVNYDEKVKS IKDTMDETMN NSEDLNHLYI NFTSLSSGGT AWNSPYSYAS DATA SEQUENCE SINPEIANDI KQKNPTRVGW VIQDYINEKW SPLLYQEVIR ANKSLI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 S N -0.249 115.463 115.700 0.020 0.000 2.356 2 S HA 0.665 5.137 4.470 0.002 0.000 0.171 2 S C -0.819 173.799 174.600 0.030 0.000 1.399 2 S CA 0.426 58.643 58.200 0.029 0.000 1.225 2 S CB 0.423 63.638 63.200 0.026 0.000 1.271 2 S HN 1.965 nan 8.310 nan 0.000 0.427 3 S N 1.510 117.232 115.700 0.036 0.000 2.540 3 S HA 0.505 4.977 4.470 0.002 0.000 0.275 3 S C 0.920 175.548 174.600 0.047 0.000 1.123 3 S CA -0.598 57.623 58.200 0.035 0.000 0.907 3 S CB 1.505 64.719 63.200 0.024 0.000 1.081 3 S HN 0.523 nan 8.310 nan 0.000 0.476 4 V N 4.878 124.819 119.914 0.044 0.000 2.568 4 V HA -0.169 3.953 4.120 0.002 0.000 0.253 4 V C 2.106 178.233 176.094 0.054 0.000 1.072 4 V CA 2.279 64.611 62.300 0.053 0.000 1.084 4 V CB -1.080 30.768 31.823 0.041 0.000 0.676 4 V HN 0.855 nan 8.190 nan 0.000 0.469 5 N N -0.007 118.716 118.700 0.038 0.000 2.289 5 N HA -0.177 4.565 4.740 0.002 0.000 0.184 5 N C 1.706 177.241 175.510 0.041 0.000 1.016 5 N CA 1.025 54.093 53.050 0.029 0.000 0.872 5 N CB -0.102 38.392 38.487 0.011 0.000 0.973 5 N HN 0.635 nan 8.380 nan 0.000 0.433 6 E N 0.771 121.006 120.200 0.058 0.000 2.265 6 E HA -0.117 4.234 4.350 0.002 0.000 0.196 6 E C 1.568 178.255 176.600 0.145 0.000 0.996 6 E CA 0.514 56.962 56.400 0.079 0.000 0.832 6 E CB -0.006 29.738 29.700 0.074 0.000 0.756 6 E HN 0.461 nan 8.360 nan 0.000 0.491 7 L N 1.029 122.348 121.223 0.161 0.000 2.465 7 L HA -0.082 4.259 4.340 0.002 0.000 0.224 7 L C 1.881 178.885 176.870 0.224 0.000 1.145 7 L CA 0.448 55.431 54.840 0.238 0.000 0.834 7 L CB -0.050 42.114 42.059 0.176 0.000 0.944 7 L HN 0.007 nan 8.230 nan 0.000 0.451 8 E N -0.253 120.021 120.200 0.123 0.000 2.481 8 E HA -0.035 4.317 4.350 0.002 0.000 0.195 8 E C 0.505 177.045 176.600 -0.099 0.000 1.047 8 E CA 0.166 56.588 56.400 0.036 0.000 0.867 8 E CB -0.201 29.478 29.700 -0.035 0.000 0.858 8 E HN 0.250 nan 8.360 nan 0.000 0.513 9 N N 0.873 119.596 118.700 0.039 0.000 2.469 9 N HA -0.038 4.703 4.740 0.002 0.000 0.239 9 N C 0.311 175.981 175.510 0.267 0.000 1.053 9 N CA -0.247 52.811 53.050 0.013 0.000 0.937 9 N CB 0.137 38.651 38.487 0.045 0.000 1.163 9 N HN -0.018 nan 8.380 nan 0.000 0.509 10 W N 2.037 123.421 121.300 0.141 0.000 2.468 10 W HA 0.000 4.661 4.660 0.002 0.000 0.262 10 W C 1.409 178.127 176.519 0.331 0.000 1.241 10 W CA 0.115 57.596 57.345 0.226 0.000 1.232 10 W CB -1.061 28.428 29.460 0.049 0.000 1.124 10 W HN 0.488 nan 8.180 nan 0.000 0.597 11 S N -0.638 115.315 115.700 0.422 0.000 2.524 11 S HA 0.046 4.517 4.470 0.002 0.000 0.216 11 S C 1.056 175.796 174.600 0.234 0.000 0.987 11 S CA 0.410 58.854 58.200 0.407 0.000 0.909 11 S CB 0.112 63.457 63.200 0.242 0.000 0.781 11 S HN 0.241 nan 8.310 nan 0.000 0.521 12 K N 0.777 121.289 120.400 0.187 0.000 2.895 12 K HA 0.124 4.446 4.320 0.002 0.000 0.200 12 K C 0.760 177.406 176.600 0.077 0.000 1.133 12 K CA -0.246 56.066 56.287 0.040 0.000 1.060 12 K CB 0.242 32.741 32.500 -0.001 0.000 0.735 12 K HN 0.438 nan 8.250 nan 0.000 0.451 13 W N 0.350 121.731 121.300 0.135 0.000 2.421 13 W HA -0.071 4.590 4.660 0.002 0.000 0.270 13 W C 0.839 177.414 176.519 0.095 0.000 1.233 13 W CA 0.400 57.819 57.345 0.124 0.000 1.226 13 W CB -0.643 28.918 29.460 0.169 0.000 1.121 13 W HN 0.034 nan 8.180 nan 0.000 0.579 14 M N 0.999 120.295 119.600 -0.508 0.000 2.558 14 M HA -0.092 4.389 4.480 0.002 0.000 0.255 14 M C 2.468 178.677 176.300 -0.152 0.000 1.113 14 M CA 1.078 56.105 55.300 -0.456 0.000 1.097 14 M CB -0.416 31.772 32.600 -0.687 0.000 1.426 14 M HN 0.068 nan 8.290 nan 0.000 0.488 15 Q N 1.778 121.522 119.800 -0.094 0.000 2.045 15 Q HA -0.166 4.176 4.340 0.002 0.000 0.206 15 Q C -0.815 175.185 176.000 -0.000 0.000 0.991 15 Q CA 1.807 57.584 55.803 -0.044 0.000 0.851 15 Q CB -0.739 27.983 28.738 -0.026 0.000 0.911 15 Q HN 0.299 nan 8.270 nan 0.000 0.418 16 P HA -0.025 nan 4.420 nan 0.000 0.237 16 P C -0.077 177.261 177.300 0.063 0.000 1.178 16 P CA 0.686 63.819 63.100 0.056 0.000 0.766 16 P CB -0.056 31.693 31.700 0.081 0.000 0.876 17 I N 1.852 122.461 120.570 0.064 0.000 2.441 17 I HA 0.188 4.360 4.170 0.002 0.000 0.287 17 I C -2.061 174.085 176.117 0.048 0.000 1.049 17 I CA -2.642 58.703 61.300 0.075 0.000 1.381 17 I CB 0.440 38.498 38.000 0.097 0.000 1.409 17 I HN -0.244 nan 8.210 nan 0.000 0.523 18 P HA -0.006 nan 4.420 nan 0.000 0.266 18 P C -0.031 177.293 177.300 0.041 0.000 1.195 18 P CA -0.015 63.110 63.100 0.043 0.000 0.768 18 P CB 0.532 32.261 31.700 0.047 0.000 0.838 19 D N 1.536 121.954 120.400 0.030 0.000 2.221 19 D HA -0.161 4.480 4.640 0.002 0.000 0.204 19 D C 1.436 177.762 176.300 0.043 0.000 0.982 19 D CA 1.219 55.237 54.000 0.029 0.000 0.857 19 D CB -0.429 40.383 40.800 0.020 0.000 0.934 19 D HN 0.498 nan 8.370 nan 0.000 0.475 20 N N 0.740 119.467 118.700 0.046 0.000 2.494 20 N HA -0.114 4.628 4.740 0.002 0.000 0.182 20 N C 0.437 175.988 175.510 0.068 0.000 1.076 20 N CA 0.105 53.186 53.050 0.052 0.000 0.908 20 N CB 0.049 38.563 38.487 0.045 0.000 0.967 20 N HN 0.078 nan 8.380 nan 0.000 0.449 21 I N 2.542 123.159 120.570 0.079 0.000 2.533 21 I HA 0.197 4.368 4.170 0.002 0.000 0.284 21 I C -2.122 174.071 176.117 0.127 0.000 1.109 21 I CA -2.277 59.084 61.300 0.102 0.000 1.412 21 I CB 0.180 38.248 38.000 0.113 0.000 1.396 21 I HN -0.144 nan 8.210 nan 0.000 0.543 22 P HA 0.151 nan 4.420 nan 0.000 0.271 22 P C 1.120 178.572 177.300 0.253 0.000 1.216 22 P CA -0.264 62.943 63.100 0.178 0.000 0.776 22 P CB 0.769 32.563 31.700 0.157 0.000 0.881 23 L N 2.219 123.638 121.223 0.328 0.000 2.129 23 L HA -0.274 4.068 4.340 0.002 0.000 0.212 23 L C 2.266 179.539 176.870 0.672 0.000 1.087 23 L CA 1.928 57.046 54.840 0.462 0.000 0.757 23 L CB -0.932 41.456 42.059 0.548 0.000 0.896 23 L HN 0.453 nan 8.230 nan 0.000 0.434 24 A N 0.284 123.397 122.820 0.489 0.000 1.978 24 A HA -0.254 4.068 4.320 0.002 0.000 0.220 24 A C 2.355 180.064 177.584 0.207 0.000 1.170 24 A CA 1.893 54.045 52.037 0.192 0.000 0.636 24 A CB -0.449 18.545 19.000 -0.009 0.000 0.810 24 A HN 0.327 nan 8.150 nan 0.000 0.448 25 R N 0.074 120.720 120.500 0.243 0.000 2.153 25 R HA 0.138 4.479 4.340 0.002 0.000 0.218 25 R C 0.416 176.878 176.300 0.270 0.000 1.072 25 R CA 0.392 56.619 56.100 0.211 0.000 0.990 25 R CB -0.717 29.683 30.300 0.166 0.000 0.889 25 R HN 0.506 nan 8.270 nan 0.000 0.452 26 I N 1.178 121.967 120.570 0.365 0.000 2.634 26 I HA 0.008 4.179 4.170 0.002 0.000 0.284 26 I C -0.068 176.308 176.117 0.432 0.000 1.124 26 I CA 0.013 61.538 61.300 0.375 0.000 1.417 26 I CB 1.235 39.465 38.000 0.382 0.000 1.396 26 I HN 0.047 nan 8.210 nan 0.000 0.571 27 S N 6.897 122.781 115.700 0.308 0.000 2.411 27 S HA 0.508 4.979 4.470 0.002 0.000 0.294 27 S C -0.208 174.486 174.600 0.157 0.000 1.115 27 S CA -0.406 57.931 58.200 0.228 0.000 1.071 27 S CB -0.020 63.234 63.200 0.090 0.000 0.967 27 S HN 0.290 nan 8.310 nan 0.000 0.488 28 I N 5.128 125.794 120.570 0.160 0.000 2.465 28 I HA 0.394 4.565 4.170 0.002 0.000 0.291 28 I C -2.629 173.455 176.117 -0.055 0.000 1.014 28 I CA -2.763 58.558 61.300 0.036 0.000 1.093 28 I CB 2.215 40.095 38.000 -0.199 0.000 1.267 28 I HN 0.288 nan 8.210 nan 0.000 0.431 29 P HA 0.341 nan 4.420 nan 0.000 0.279 29 P C -0.351 176.861 177.300 -0.147 0.000 1.239 29 P CA -0.223 62.819 63.100 -0.096 0.000 0.789 29 P CB 1.242 32.881 31.700 -0.102 0.000 0.933 30 G N 0.494 109.193 108.800 -0.169 0.000 2.642 30 G HA2 0.656 4.617 3.960 0.002 0.000 0.293 30 G HA3 0.656 4.617 3.960 0.002 0.000 0.293 30 G C -1.287 173.485 174.900 -0.214 0.000 1.341 30 G CA -0.693 44.246 45.100 -0.268 0.000 0.916 30 G HN 0.483 nan 8.290 nan 0.000 0.474 31 T N -1.858 112.541 114.554 -0.258 0.000 2.823 31 T HA 0.503 4.854 4.350 0.002 0.000 0.279 31 T C -0.333 174.402 174.700 0.059 0.000 0.998 31 T CA -0.729 61.326 62.100 -0.075 0.000 0.994 31 T CB 1.593 70.430 68.868 -0.052 0.000 0.960 31 T HN 0.654 nan 8.240 nan 0.000 0.448 32 H N 2.474 121.577 119.070 0.055 0.000 2.548 32 H HA 0.138 4.696 4.556 0.002 0.000 0.331 32 H C -0.269 175.125 175.328 0.110 0.000 1.093 32 H CA 0.161 56.303 56.048 0.156 0.000 1.367 32 H CB 0.495 30.403 29.762 0.244 0.000 1.455 32 H HN 0.812 nan 8.280 nan 0.000 0.519 33 D N 3.581 123.722 120.400 -0.432 0.000 2.697 33 D HA -0.166 4.475 4.640 0.002 0.000 0.235 33 D C 1.100 177.354 176.300 -0.076 0.000 1.167 33 D CA 1.088 54.895 54.000 -0.322 0.000 0.656 33 D CB -0.768 39.738 40.800 -0.491 0.000 1.025 33 D HN 0.622 nan 8.370 nan 0.000 0.419 34 S N -0.724 115.029 115.700 0.089 0.000 2.392 34 S HA -0.188 4.284 4.470 0.002 0.000 0.232 34 S C 1.923 176.735 174.600 0.353 0.000 1.041 34 S CA 1.333 59.716 58.200 0.304 0.000 1.026 34 S CB 0.065 63.620 63.200 0.592 0.000 0.845 34 S HN 0.585 nan 8.310 nan 0.000 0.465 35 G N 1.134 110.082 108.800 0.247 0.000 3.314 35 G HA2 0.141 4.103 3.960 0.002 0.000 0.238 35 G HA3 0.141 4.103 3.960 0.002 0.000 0.238 35 G C 0.957 175.643 174.900 -0.358 0.000 1.184 35 G CA 0.525 45.631 45.100 0.010 0.000 0.806 35 G HN 0.593 nan 8.290 nan 0.000 0.536 36 T N -1.398 113.033 114.554 -0.206 0.000 3.169 36 T HA 0.044 4.395 4.350 0.002 0.000 0.250 36 T C 1.794 176.335 174.700 -0.264 0.000 1.111 36 T CA -0.026 61.913 62.100 -0.268 0.000 1.010 36 T CB -0.629 68.111 68.868 -0.214 0.000 0.984 36 T HN 0.353 nan 8.240 nan 0.000 0.537 37 F N 1.141 120.964 119.950 -0.211 0.000 2.641 37 F HA 0.384 4.912 4.527 0.002 0.000 0.298 37 F C 1.622 177.324 175.800 -0.163 0.000 1.146 37 F CA -0.190 57.684 58.000 -0.209 0.000 1.464 37 F CB -0.541 38.308 39.000 -0.251 0.000 1.101 37 F HN 0.090 nan 8.300 nan 0.000 0.585 38 K N 0.892 121.041 120.400 -0.418 0.000 2.374 38 K HA 0.279 4.601 4.320 0.002 0.000 0.196 38 K C 0.247 176.797 176.600 -0.084 0.000 1.023 38 K CA -0.169 55.994 56.287 -0.208 0.000 1.103 38 K CB 0.226 32.573 32.500 -0.256 0.000 0.848 38 K HN 0.298 nan 8.250 nan 0.000 0.528 39 L N 1.536 122.708 121.223 -0.086 0.000 2.453 39 L HA -0.005 4.337 4.340 0.002 0.000 0.272 39 L C 1.131 177.984 176.870 -0.028 0.000 1.182 39 L CA 0.496 55.323 54.840 -0.023 0.000 0.858 39 L CB 0.632 42.660 42.059 -0.051 0.000 1.120 39 L HN 0.190 nan 8.230 nan 0.000 0.474 40 Q N 1.130 120.923 119.800 -0.012 0.000 2.384 40 Q HA 0.084 4.425 4.340 0.002 0.000 0.264 40 Q C 0.401 176.391 176.000 -0.018 0.000 0.825 40 Q CA -0.160 55.623 55.803 -0.033 0.000 0.984 40 Q CB 0.615 29.320 28.738 -0.056 0.000 1.183 40 Q HN 0.671 nan 8.270 nan 0.000 0.537 41 N N 2.522 121.226 118.700 0.006 0.000 2.440 41 N HA -0.026 4.716 4.740 0.002 0.000 0.265 41 N C -2.049 173.472 175.510 0.018 0.000 1.239 41 N CA -1.192 51.866 53.050 0.015 0.000 0.909 41 N CB 1.045 39.551 38.487 0.032 0.000 1.066 41 N HN -0.137 nan 8.380 nan 0.000 0.474 42 P HA -0.249 nan 4.420 nan 0.000 0.217 42 P C 1.439 178.764 177.300 0.043 0.000 1.162 42 P CA 1.091 64.194 63.100 0.006 0.000 0.901 42 P CB 0.129 31.828 31.700 -0.002 0.000 0.793 43 I N -0.816 119.801 120.570 0.078 0.000 2.208 43 I HA -0.300 3.871 4.170 0.002 0.000 0.245 43 I C 1.813 178.078 176.117 0.245 0.000 1.097 43 I CA 1.872 63.273 61.300 0.169 0.000 1.363 43 I CB -0.092 37.992 38.000 0.139 0.000 1.051 43 I HN -0.089 nan 8.210 nan 0.000 0.413 44 K N 0.158 120.641 120.400 0.139 0.000 2.057 44 K HA -0.171 4.150 4.320 0.002 0.000 0.206 44 K C 2.131 178.805 176.600 0.124 0.000 1.050 44 K CA 1.431 57.796 56.287 0.129 0.000 0.935 44 K CB -0.180 32.355 32.500 0.057 0.000 0.715 44 K HN 0.506 nan 8.250 nan 0.000 0.439 45 Q N 0.582 120.424 119.800 0.070 0.000 2.020 45 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 45 Q C 2.327 178.358 176.000 0.051 0.000 0.982 45 Q CA 2.012 57.841 55.803 0.042 0.000 0.838 45 Q CB -0.490 28.251 28.738 0.004 0.000 0.899 45 Q HN 0.308 nan 8.270 nan 0.000 0.423 46 V N -2.645 117.274 119.914 0.008 0.000 2.568 46 V HA -0.213 3.909 4.120 0.002 0.000 0.253 46 V C 1.415 177.420 176.094 -0.149 0.000 1.072 46 V CA 1.695 63.928 62.300 -0.113 0.000 1.084 46 V CB -0.935 30.746 31.823 -0.238 0.000 0.676 46 V HN 0.355 nan 8.190 nan 0.000 0.469 47 W N 1.029 122.329 121.300 0.000 0.000 2.580 47 W HA 0.463 5.124 4.660 0.003 0.000 0.287 47 W C 2.437 178.974 176.519 0.030 0.000 1.175 47 W CA 0.845 58.211 57.345 0.035 0.000 1.409 47 W CB -0.169 29.325 29.460 0.056 0.000 1.101 47 W HN 0.305 nan 8.180 nan 0.000 0.558 48 G N -1.263 107.629 108.800 0.153 0.000 3.342 48 G HA2 0.173 4.134 3.960 0.002 0.000 0.252 48 G HA3 0.173 4.134 3.960 0.002 0.000 0.252 48 G C -0.034 174.677 174.900 -0.315 0.000 1.011 48 G CA -0.443 44.461 45.100 -0.326 0.000 0.869 48 G HN -0.087 nan 8.290 nan 0.000 0.514 49 M N 2.446 122.000 119.600 -0.076 0.000 2.185 49 M HA 0.329 4.810 4.480 0.002 0.000 0.357 49 M C 1.349 177.629 176.300 -0.034 0.000 1.260 49 M CA 0.437 55.705 55.300 -0.052 0.000 1.124 49 M CB 1.230 33.864 32.600 0.056 0.000 1.600 49 M HN 0.092 nan 8.290 nan 0.000 0.467 50 T N 0.509 114.909 114.554 -0.257 0.000 2.986 50 T HA 0.328 4.679 4.350 0.002 0.000 0.264 50 T C 0.061 174.170 174.700 -0.985 0.000 0.964 50 T CA -0.333 61.478 62.100 -0.483 0.000 0.895 50 T CB 0.497 69.289 68.868 -0.128 0.000 1.163 50 T HN 0.630 nan 8.240 nan 0.000 0.517 51 Q N 0.505 119.920 119.800 -0.642 0.000 2.345 51 Q HA 0.451 4.793 4.340 0.002 0.000 0.275 51 Q C -0.338 175.560 176.000 -0.169 0.000 1.063 51 Q CA -0.322 55.243 55.803 -0.397 0.000 0.819 51 Q CB 2.693 31.373 28.738 -0.097 0.000 1.356 51 Q HN 0.356 nan 8.270 nan 0.000 0.418 52 E N 0.541 120.666 120.200 -0.125 0.000 2.276 52 E HA 0.059 4.410 4.350 0.002 0.000 0.193 52 E C -0.371 175.862 176.600 -0.610 0.000 0.983 52 E CA 0.665 56.873 56.400 -0.320 0.000 0.861 52 E CB 0.513 29.911 29.700 -0.504 0.000 0.817 52 E HN 0.379 nan 8.360 nan 0.000 0.485 53 Y N 1.326 121.425 120.300 -0.335 0.000 2.528 53 Y HA 0.168 4.719 4.550 0.002 0.000 0.335 53 Y C 0.376 175.829 175.900 -0.745 0.000 1.093 53 Y CA -1.808 55.954 58.100 -0.564 0.000 1.134 53 Y CB 0.764 38.497 38.460 -1.212 0.000 1.253 53 Y HN -0.075 nan 8.280 nan 0.000 0.478 54 D N -0.508 119.421 120.400 -0.785 0.000 2.393 54 D HA -0.010 4.631 4.640 0.002 0.000 0.246 54 D C 0.589 176.406 176.300 -0.806 0.000 1.275 54 D CA -0.106 52.872 54.000 -1.703 0.000 0.979 54 D CB 0.341 40.562 40.800 -0.965 0.000 1.101 54 D HN 0.328 nan 8.370 nan 0.000 0.505 55 F N -1.152 118.489 119.950 -0.515 0.000 2.126 55 F HA -0.066 4.463 4.527 0.003 0.000 0.299 55 F C 2.522 178.256 175.800 -0.110 0.000 1.096 55 F CA 1.150 59.069 58.000 -0.135 0.000 1.255 55 F CB -0.805 38.151 39.000 -0.073 0.000 0.997 55 F HN 0.270 nan 8.300 nan 0.000 0.479 56 R N -0.341 120.205 120.500 0.076 0.000 2.092 56 R HA -0.203 4.138 4.340 0.002 0.000 0.231 56 R C 2.128 178.469 176.300 0.069 0.000 1.119 56 R CA 1.334 57.459 56.100 0.041 0.000 0.970 56 R CB -1.439 28.906 30.300 0.075 0.000 0.864 56 R HN 0.371 nan 8.270 nan 0.000 0.440 57 Y N 1.018 121.292 120.300 -0.043 0.000 2.181 57 Y HA -0.201 4.350 4.550 0.002 0.000 0.288 57 Y C 1.923 177.814 175.900 -0.016 0.000 1.146 57 Y CA 2.108 60.182 58.100 -0.043 0.000 1.164 57 Y CB -0.216 38.132 38.460 -0.186 0.000 0.982 57 Y HN 0.203 nan 8.280 nan 0.000 0.515 58 Q N -0.391 119.565 119.800 0.261 0.000 2.061 58 Q HA -0.229 4.112 4.340 0.002 0.000 0.204 58 Q C 2.323 178.375 176.000 0.085 0.000 0.984 58 Q CA 2.244 58.167 55.803 0.201 0.000 0.846 58 Q CB -0.250 28.729 28.738 0.401 0.000 0.902 58 Q HN 0.560 nan 8.270 nan 0.000 0.421 59 M N 0.447 120.071 119.600 0.040 0.000 2.132 59 M HA -0.154 4.327 4.480 0.002 0.000 0.263 59 M C 1.166 177.302 176.300 -0.272 0.000 1.065 59 M CA 1.083 56.187 55.300 -0.326 0.000 1.122 59 M CB -0.124 31.839 32.600 -1.061 0.000 1.365 59 M HN 0.039 nan 8.290 nan 0.000 0.411 60 D N -0.734 119.616 120.400 -0.084 0.000 2.371 60 D HA -0.080 4.561 4.640 0.002 0.000 0.221 60 D C 0.605 176.939 176.300 0.056 0.000 0.986 60 D CA 1.080 55.147 54.000 0.111 0.000 0.899 60 D CB -0.165 40.695 40.800 0.100 0.000 0.902 60 D HN 0.430 nan 8.370 nan 0.000 0.530 61 H N -1.363 117.605 119.070 -0.170 0.000 2.488 61 H HA 0.352 4.909 4.556 0.002 0.000 0.294 61 H C 1.476 176.536 175.328 -0.448 0.000 1.088 61 H CA 0.311 56.125 56.048 -0.391 0.000 1.086 61 H CB 0.585 29.848 29.762 -0.832 0.000 1.569 61 H HN 0.086 nan 8.280 nan 0.000 0.548 62 G N 0.014 108.838 108.800 0.040 0.000 2.199 62 G HA2 -0.291 3.670 3.960 0.002 0.000 0.254 62 G HA3 -0.291 3.670 3.960 0.002 0.000 0.254 62 G C 0.675 175.695 174.900 0.199 0.000 0.982 62 G CA 0.069 45.281 45.100 0.188 0.000 0.632 62 G HN 0.688 nan 8.290 nan 0.000 0.529 63 A N 0.179 122.987 122.820 -0.021 0.000 2.492 63 A HA 0.668 4.989 4.320 0.002 0.000 0.254 63 A C 1.343 178.918 177.584 -0.015 0.000 1.091 63 A CA 0.598 52.557 52.037 -0.130 0.000 0.768 63 A CB 0.260 19.058 19.000 -0.337 0.000 1.028 63 A HN 0.308 nan 8.150 nan 0.000 0.498 64 R N 1.673 122.161 120.500 -0.020 0.000 2.469 64 R HA 0.293 4.635 4.340 0.002 0.000 0.250 64 R C -0.406 175.910 176.300 0.026 0.000 0.909 64 R CA 0.372 56.550 56.100 0.129 0.000 1.050 64 R CB 0.174 30.566 30.300 0.154 0.000 1.256 64 R HN 0.735 nan 8.270 nan 0.000 0.550 65 I N 1.256 121.651 120.570 -0.292 0.000 2.404 65 I HA 0.352 4.524 4.170 0.002 0.000 0.293 65 I C -0.948 174.879 176.117 -0.482 0.000 0.992 65 I CA -0.710 60.460 61.300 -0.217 0.000 1.149 65 I CB 1.364 39.226 38.000 -0.230 0.000 1.315 65 I HN -0.262 nan 8.210 nan 0.000 0.446 66 F N 3.253 123.236 119.950 0.055 0.000 2.518 66 F HA 0.259 4.787 4.527 0.002 0.000 0.323 66 F C 0.089 175.866 175.800 -0.038 0.000 1.129 66 F CA -0.909 57.096 58.000 0.008 0.000 0.920 66 F CB 1.424 40.376 39.000 -0.080 0.000 1.160 66 F HN 0.336 nan 8.300 nan 0.000 0.440 67 D N 4.035 124.508 120.400 0.121 0.000 2.494 67 D HA 0.232 4.874 4.640 0.002 0.000 0.217 67 D C -0.600 175.712 176.300 0.020 0.000 1.153 67 D CA -0.095 53.961 54.000 0.094 0.000 0.954 67 D CB 0.128 41.015 40.800 0.146 0.000 1.034 67 D HN 0.150 nan 8.370 nan 0.000 0.518 68 I N 4.200 124.736 120.570 -0.056 0.000 2.325 68 I HA 0.285 4.456 4.170 0.002 0.000 0.291 68 I C 0.416 176.498 176.117 -0.058 0.000 1.019 68 I CA -0.583 60.651 61.300 -0.110 0.000 1.302 68 I CB 0.747 38.575 38.000 -0.286 0.000 1.401 68 I HN 0.149 nan 8.210 nan 0.000 0.485 69 R N 5.004 125.492 120.500 -0.021 0.000 2.310 69 R HA 0.655 4.997 4.340 0.002 0.000 0.324 69 R C 0.072 176.405 176.300 0.056 0.000 0.955 69 R CA -0.516 55.578 56.100 -0.009 0.000 0.830 69 R CB 1.780 32.074 30.300 -0.010 0.000 1.154 69 R HN 0.809 nan 8.270 nan 0.000 0.458 70 G N 1.207 110.063 108.800 0.093 0.000 2.600 70 G HA2 0.660 4.621 3.960 0.002 0.000 0.303 70 G HA3 0.660 4.621 3.960 0.002 0.000 0.303 70 G C -1.050 173.990 174.900 0.234 0.000 1.253 70 G CA -0.583 44.630 45.100 0.189 0.000 0.974 70 G HN 0.356 nan 8.290 nan 0.000 0.483 71 R N 0.556 121.179 120.500 0.206 0.000 2.673 71 R HA 0.432 4.774 4.340 0.002 0.000 0.281 71 R C -1.297 175.084 176.300 0.136 0.000 0.991 71 R CA -0.786 55.377 56.100 0.105 0.000 0.896 71 R CB 1.968 32.141 30.300 -0.211 0.000 1.201 71 R HN 0.467 nan 8.270 nan 0.000 0.457 72 L N 4.369 125.692 121.223 0.165 0.000 2.319 72 L HA 0.269 4.610 4.340 0.002 0.000 0.280 72 L C 0.296 177.188 176.870 0.037 0.000 1.099 72 L CA 0.038 54.932 54.840 0.090 0.000 0.828 72 L CB 1.372 43.500 42.059 0.116 0.000 1.150 72 L HN 0.885 nan 8.230 nan 0.000 0.442 73 T N -0.641 113.929 114.554 0.027 0.000 2.897 73 T HA 0.235 4.587 4.350 0.002 0.000 0.278 73 T C 0.367 175.071 174.700 0.006 0.000 0.981 73 T CA -0.488 61.617 62.100 0.008 0.000 0.973 73 T CB 1.334 70.203 68.868 0.002 0.000 1.092 73 T HN 0.644 nan 8.240 nan 0.000 0.543 74 D N -1.695 118.703 120.400 -0.003 0.000 2.370 74 D HA 0.143 4.785 4.640 0.002 0.000 0.230 74 D C 0.403 176.701 176.300 -0.003 0.000 1.143 74 D CA -0.247 53.750 54.000 -0.004 0.000 0.834 74 D CB -0.045 40.750 40.800 -0.008 0.000 0.944 74 D HN 0.564 nan 8.370 nan 0.000 0.504 75 D N 0.112 120.513 120.400 0.001 0.000 2.440 75 D HA 0.056 4.698 4.640 0.002 0.000 0.216 75 D C -0.103 176.200 176.300 0.005 0.000 1.150 75 D CA -0.244 53.757 54.000 0.001 0.000 0.832 75 D CB -0.202 40.598 40.800 0.000 0.000 0.992 75 D HN -0.022 nan 8.370 nan 0.000 0.502 76 N N 0.404 119.111 118.700 0.011 0.000 2.776 76 N HA -0.148 4.593 4.740 0.002 0.000 0.250 76 N C -0.542 174.998 175.510 0.050 0.000 1.112 76 N CA 1.418 54.476 53.050 0.014 0.000 0.733 76 N CB -1.979 36.500 38.487 -0.012 0.000 1.097 76 N HN 0.486 nan 8.380 nan 0.000 0.558 77 T N -2.571 112.033 114.554 0.084 0.000 2.865 77 T HA 0.810 5.162 4.350 0.002 0.000 0.294 77 T C -0.069 174.720 174.700 0.149 0.000 1.119 77 T CA -0.825 61.387 62.100 0.186 0.000 1.007 77 T CB 2.516 71.481 68.868 0.163 0.000 1.225 77 T HN 0.106 nan 8.240 nan 0.000 0.515 78 I N 1.989 122.660 120.570 0.169 0.000 2.389 78 I HA 0.559 4.730 4.170 0.002 0.000 0.288 78 I C -0.228 175.943 176.117 0.090 0.000 0.999 78 I CA -1.234 60.066 61.300 -0.001 0.000 1.129 78 I CB 1.894 39.708 38.000 -0.312 0.000 1.288 78 I HN 0.721 nan 8.210 nan 0.000 0.444 79 V N 4.856 124.861 119.914 0.152 0.000 2.919 79 V HA 0.596 4.718 4.120 0.002 0.000 0.316 79 V C -0.286 175.995 176.094 0.311 0.000 1.077 79 V CA -0.990 61.472 62.300 0.270 0.000 0.977 79 V CB 1.964 33.980 31.823 0.322 0.000 1.039 79 V HN 0.488 nan 8.190 nan 0.000 0.441 80 L N 2.606 124.009 121.223 0.300 0.000 2.349 80 L HA 0.582 4.924 4.340 0.002 0.000 0.275 80 L C -0.255 176.744 176.870 0.214 0.000 1.115 80 L CA 0.025 54.989 54.840 0.206 0.000 0.820 80 L CB 0.434 42.557 42.059 0.106 0.000 1.135 80 L HN 0.793 nan 8.230 nan 0.000 0.445 81 H N -0.334 118.753 119.070 0.028 0.000 2.946 81 H HA 0.442 5.000 4.556 0.003 0.000 0.365 81 H C -1.174 174.147 175.328 -0.011 0.000 1.197 81 H CA -0.653 55.387 56.048 -0.014 0.000 1.131 81 H CB 1.852 31.604 29.762 -0.018 0.000 1.849 81 H HN 0.528 nan 8.280 nan 0.000 0.555 82 H N 0.976 120.014 119.070 -0.055 0.000 2.953 82 H HA 0.446 5.003 4.556 0.003 0.000 0.290 82 H C 0.682 175.972 175.328 -0.063 0.000 1.113 82 H CA 0.317 56.323 56.048 -0.071 0.000 1.454 82 H CB -0.179 29.519 29.762 -0.107 0.000 1.525 82 H HN 0.970 nan 8.280 nan 0.000 0.505 83 G N 5.112 113.708 108.800 -0.340 0.000 2.583 83 G HA2 -0.310 3.651 3.960 0.002 0.000 0.292 83 G HA3 -0.310 3.651 3.960 0.002 0.000 0.292 83 G C -1.407 173.291 174.900 -0.336 0.000 1.203 83 G CA 0.026 44.941 45.100 -0.308 0.000 0.987 83 G HN 0.600 nan 8.290 nan 0.000 0.554 84 P HA 0.234 nan 4.420 nan 0.000 0.249 84 P C 0.426 177.504 177.300 -0.370 0.000 1.229 84 P CA 0.400 62.991 63.100 -0.849 0.000 0.788 84 P CB 0.154 31.509 31.700 -0.576 0.000 1.072 85 L N 0.906 121.953 121.223 -0.293 0.000 2.276 85 L HA 0.231 4.572 4.340 0.002 0.000 0.286 85 L C 0.349 176.763 176.870 -0.759 0.000 1.061 85 L CA -0.962 53.660 54.840 -0.364 0.000 0.807 85 L CB -0.302 41.627 42.059 -0.215 0.000 1.177 85 L HN 0.009 nan 8.230 nan 0.000 0.429 86 Y N 3.987 123.700 120.300 -0.979 0.000 2.425 86 Y HA 0.136 4.688 4.550 0.003 0.000 0.331 86 Y C 0.790 176.171 175.900 -0.865 0.000 1.157 86 Y CA -0.225 57.221 58.100 -1.090 0.000 1.372 86 Y CB 0.800 38.879 38.460 -0.635 0.000 1.253 86 Y HN 0.518 nan 8.280 nan 0.000 0.536 87 L N 7.096 127.675 121.223 -1.073 0.000 2.592 87 L HA 0.047 4.388 4.340 0.002 0.000 0.227 87 L C -0.170 176.107 176.870 -0.988 0.000 1.127 87 L CA 0.144 54.438 54.840 -0.910 0.000 0.884 87 L CB -0.562 41.199 42.059 -0.498 0.000 1.065 87 L HN 0.926 nan 8.230 nan 0.000 0.457 88 Y N -2.092 117.290 120.300 -1.530 0.000 4.490 88 Y HA -0.229 4.323 4.550 0.003 0.000 0.233 88 Y C -0.002 175.622 175.900 -0.461 0.000 1.101 88 Y CA -0.284 57.245 58.100 -0.952 0.000 2.010 88 Y CB -1.996 36.181 38.460 -0.473 0.000 1.622 88 Y HN 0.036 nan 8.280 nan 0.000 0.675 89 V N -0.209 119.516 119.914 -0.316 0.000 2.789 89 V HA 0.691 4.812 4.120 0.002 0.000 0.311 89 V C 0.184 176.394 176.094 0.195 0.000 1.073 89 V CA -0.333 61.970 62.300 0.004 0.000 0.921 89 V CB 2.281 34.065 31.823 -0.065 0.000 1.009 89 V HN 0.227 nan 8.190 nan 0.000 0.426 90 T N 0.695 115.428 114.554 0.299 0.000 2.950 90 T HA 0.542 4.893 4.350 0.002 0.000 0.288 90 T C 0.662 175.557 174.700 0.326 0.000 1.035 90 T CA -0.511 61.785 62.100 0.327 0.000 1.028 90 T CB 1.674 70.748 68.868 0.344 0.000 1.109 90 T HN 0.403 nan 8.240 nan 0.000 0.514 91 L N 0.549 121.930 121.223 0.264 0.000 2.093 91 L HA 0.064 4.405 4.340 0.002 0.000 0.208 91 L C 2.426 179.516 176.870 0.367 0.000 1.085 91 L CA 2.100 57.063 54.840 0.206 0.000 0.755 91 L CB -1.436 40.555 42.059 -0.114 0.000 0.904 91 L HN 1.002 nan 8.230 nan 0.000 0.435 92 H N -0.011 119.288 119.070 0.382 0.000 2.352 92 H HA -0.161 4.397 4.556 0.002 0.000 0.299 92 H C 2.079 177.558 175.328 0.253 0.000 1.097 92 H CA 2.293 58.570 56.048 0.381 0.000 1.311 92 H CB 0.078 30.033 29.762 0.322 0.000 1.377 92 H HN 0.524 nan 8.280 nan 0.000 0.504 93 E N -0.931 119.433 120.200 0.273 0.000 2.077 93 E HA -0.186 4.166 4.350 0.002 0.000 0.193 93 E C 1.968 178.664 176.600 0.160 0.000 0.989 93 E CA 1.102 57.627 56.400 0.208 0.000 0.800 93 E CB -0.294 29.601 29.700 0.325 0.000 0.746 93 E HN 0.479 nan 8.360 nan 0.000 0.452 94 F N 1.665 121.646 119.950 0.050 0.000 2.102 94 F HA -0.162 4.366 4.527 0.002 0.000 0.298 94 F C 2.027 177.653 175.800 -0.291 0.000 1.105 94 F CA 1.297 59.091 58.000 -0.344 0.000 1.239 94 F CB -0.197 38.453 39.000 -0.584 0.000 0.991 94 F HN -0.116 nan 8.300 nan 0.000 0.474 95 I N 0.665 121.102 120.570 -0.221 0.000 2.208 95 I HA -0.363 3.809 4.170 0.002 0.000 0.245 95 I C 2.049 177.953 176.117 -0.354 0.000 1.097 95 I CA 1.376 62.512 61.300 -0.273 0.000 1.363 95 I CB -0.728 37.335 38.000 0.105 0.000 1.051 95 I HN 0.236 nan 8.210 nan 0.000 0.413 96 N N 0.602 119.125 118.700 -0.295 0.000 2.166 96 N HA -0.160 4.582 4.740 0.002 0.000 0.186 96 N C 1.755 177.133 175.510 -0.221 0.000 1.019 96 N CA 1.122 54.021 53.050 -0.251 0.000 0.856 96 N CB -0.212 38.132 38.487 -0.239 0.000 0.993 96 N HN 0.373 nan 8.380 nan 0.000 0.426 97 E N 0.999 121.041 120.200 -0.264 0.000 2.106 97 E HA -0.011 4.341 4.350 0.002 0.000 0.192 97 E C 1.889 178.302 176.600 -0.313 0.000 0.984 97 E CA 0.540 56.810 56.400 -0.218 0.000 0.806 97 E CB -0.249 29.365 29.700 -0.142 0.000 0.750 97 E HN 0.307 nan 8.360 nan 0.000 0.458 98 A N 1.661 124.122 122.820 -0.597 0.000 1.930 98 A HA -0.184 4.138 4.320 0.002 0.000 0.217 98 A C 2.095 179.539 177.584 -0.232 0.000 1.175 98 A CA 1.422 53.151 52.037 -0.515 0.000 0.627 98 A CB -0.284 18.247 19.000 -0.782 0.000 0.815 98 A HN 0.099 nan 8.150 nan 0.000 0.443 99 K N -0.818 119.435 120.400 -0.245 0.000 2.026 99 K HA -0.153 4.168 4.320 0.002 0.000 0.208 99 K C 2.362 178.899 176.600 -0.105 0.000 1.048 99 K CA 1.403 57.591 56.287 -0.165 0.000 0.929 99 K CB -0.170 32.233 32.500 -0.161 0.000 0.713 99 K HN 0.364 nan 8.250 nan 0.000 0.439 100 Q N 0.027 119.778 119.800 -0.082 0.000 2.084 100 Q HA -0.157 4.185 4.340 0.002 0.000 0.202 100 Q C 1.985 177.978 176.000 -0.011 0.000 0.978 100 Q CA 1.361 57.140 55.803 -0.040 0.000 0.844 100 Q CB -0.313 28.415 28.738 -0.016 0.000 0.898 100 Q HN 0.279 nan 8.270 nan 0.000 0.426 101 F N 0.904 120.783 119.950 -0.118 0.000 2.134 101 F HA -0.148 4.380 4.527 0.002 0.000 0.299 101 F C 1.980 177.729 175.800 -0.086 0.000 1.097 101 F CA 1.033 58.980 58.000 -0.088 0.000 1.264 101 F CB -0.221 38.723 39.000 -0.094 0.000 1.001 101 F HN -0.014 nan 8.300 nan 0.000 0.479 102 L N -0.111 121.047 121.223 -0.109 0.000 2.201 102 L HA -0.166 4.175 4.340 0.002 0.000 0.212 102 L C 2.511 179.262 176.870 -0.199 0.000 1.105 102 L CA 0.846 55.578 54.840 -0.180 0.000 0.775 102 L CB -0.665 41.338 42.059 -0.094 0.000 0.913 102 L HN 0.027 nan 8.230 nan 0.000 0.440 103 K N 0.301 120.604 120.400 -0.162 0.000 2.031 103 K HA -0.129 4.192 4.320 0.002 0.000 0.205 103 K C 1.558 178.061 176.600 -0.161 0.000 1.049 103 K CA 1.387 57.594 56.287 -0.134 0.000 0.939 103 K CB -0.130 32.312 32.500 -0.097 0.000 0.717 103 K HN 0.241 nan 8.250 nan 0.000 0.438 104 D N 0.596 120.876 120.400 -0.200 0.000 2.183 104 D HA -0.067 4.575 4.640 0.002 0.000 0.203 104 D C 0.072 176.203 176.300 -0.282 0.000 0.969 104 D CA 0.772 54.648 54.000 -0.207 0.000 0.842 104 D CB 0.099 40.789 40.800 -0.183 0.000 0.957 104 D HN 0.147 nan 8.370 nan 0.000 0.484 105 N N 1.041 119.478 118.700 -0.438 0.000 2.844 105 N HA 0.111 4.853 4.740 0.002 0.000 0.268 105 N C -2.097 173.210 175.510 -0.338 0.000 1.574 105 N CA -0.921 51.864 53.050 -0.441 0.000 0.838 105 N CB 2.069 40.109 38.487 -0.744 0.000 1.177 105 N HN 0.048 nan 8.380 nan 0.000 0.495 106 P HA -0.124 nan 4.420 nan 0.000 0.226 106 P C 1.115 178.335 177.300 -0.132 0.000 1.146 106 P CA 1.029 64.036 63.100 -0.156 0.000 0.773 106 P CB 0.300 31.929 31.700 -0.118 0.000 0.772 107 S N -2.431 113.182 115.700 -0.145 0.000 2.496 107 S HA 0.027 4.498 4.470 0.002 0.000 0.224 107 S C 0.929 175.442 174.600 -0.145 0.000 0.996 107 S CA -0.052 58.075 58.200 -0.123 0.000 0.927 107 S CB -0.358 62.775 63.200 -0.112 0.000 0.774 107 S HN 0.052 nan 8.310 nan 0.000 0.524 108 E N 1.166 121.269 120.200 -0.162 0.000 2.292 108 E HA 0.564 4.915 4.350 0.002 0.000 0.258 108 E C -0.435 176.123 176.600 -0.071 0.000 1.115 108 E CA -0.233 56.082 56.400 -0.142 0.000 0.929 108 E CB 1.040 30.707 29.700 -0.055 0.000 1.161 108 E HN 0.178 nan 8.360 nan 0.000 0.453 109 T N -0.034 114.499 114.554 -0.035 0.000 2.900 109 T HA 0.529 4.880 4.350 0.002 0.000 0.303 109 T C -1.330 173.420 174.700 0.084 0.000 1.142 109 T CA -0.713 61.397 62.100 0.016 0.000 1.007 109 T CB 0.684 69.558 68.868 0.010 0.000 1.156 109 T HN 0.178 nan 8.240 nan 0.000 0.490 110 I N 4.598 125.238 120.570 0.117 0.000 2.389 110 I HA 0.452 4.624 4.170 0.002 0.000 0.288 110 I C -0.210 176.051 176.117 0.240 0.000 0.999 110 I CA -0.839 60.584 61.300 0.205 0.000 1.129 110 I CB 1.530 39.618 38.000 0.147 0.000 1.288 110 I HN 0.657 nan 8.210 nan 0.000 0.444 111 I N 6.661 127.390 120.570 0.266 0.000 2.321 111 I HA 0.373 4.544 4.170 0.002 0.000 0.291 111 I C 0.100 176.433 176.117 0.361 0.000 0.998 111 I CA -0.267 61.194 61.300 0.267 0.000 1.227 111 I CB 1.378 39.430 38.000 0.088 0.000 1.368 111 I HN 0.467 nan 8.210 nan 0.000 0.466 112 M N 6.641 126.477 119.600 0.394 0.000 2.078 112 M HA 0.322 4.803 4.480 0.002 0.000 0.320 112 M C -0.531 175.930 176.300 0.269 0.000 0.969 112 M CA -0.238 55.264 55.300 0.337 0.000 0.929 112 M CB 1.443 34.295 32.600 0.419 0.000 1.504 112 M HN 0.577 nan 8.290 nan 0.000 0.419 113 S N 4.775 120.589 115.700 0.190 0.000 2.513 113 S HA 0.565 5.037 4.470 0.002 0.000 0.276 113 S C -1.010 173.624 174.600 0.057 0.000 1.254 113 S CA -0.669 57.627 58.200 0.160 0.000 1.053 113 S CB 0.735 64.040 63.200 0.176 0.000 0.958 113 S HN 0.712 nan 8.310 nan 0.000 0.491 114 L N 5.202 126.455 121.223 0.050 0.000 2.356 114 L HA 0.686 5.028 4.340 0.002 0.000 0.277 114 L C -0.703 176.204 176.870 0.062 0.000 0.996 114 L CA -0.132 54.708 54.840 0.000 0.000 0.822 114 L CB 1.528 43.500 42.059 -0.145 0.000 1.256 114 L HN 0.770 nan 8.230 nan 0.000 0.413 115 K N 3.733 124.117 120.400 -0.028 0.000 2.422 115 K HA 0.407 4.728 4.320 0.002 0.000 0.251 115 K C -1.136 175.285 176.600 -0.299 0.000 0.933 115 K CA -0.865 55.332 56.287 -0.150 0.000 0.798 115 K CB 1.754 34.120 32.500 -0.224 0.000 1.238 115 K HN 0.604 nan 8.250 nan 0.000 0.428 116 K N 2.878 122.894 120.400 -0.641 0.000 2.310 116 K HA -0.002 4.319 4.320 0.002 0.000 0.290 116 K C 0.273 176.614 176.600 -0.431 0.000 1.077 116 K CA 0.150 55.855 56.287 -0.971 0.000 0.922 116 K CB 0.942 32.688 32.500 -1.256 0.000 1.057 116 K HN 0.588 nan 8.250 nan 0.000 0.479 117 E N 3.869 123.922 120.200 -0.245 0.000 2.318 117 E HA -0.032 4.319 4.350 0.002 0.000 0.193 117 E C -1.018 175.571 176.600 -0.017 0.000 0.998 117 E CA 0.706 57.038 56.400 -0.114 0.000 0.859 117 E CB 0.172 29.858 29.700 -0.023 0.000 0.812 117 E HN 0.555 nan 8.360 nan 0.000 0.492 118 Y N 0.234 120.392 120.300 -0.238 0.000 2.609 118 Y HA 0.192 4.744 4.550 0.003 0.000 0.336 118 Y C -1.390 174.381 175.900 -0.216 0.000 1.129 118 Y CA -1.680 56.283 58.100 -0.227 0.000 1.040 118 Y CB 1.079 39.364 38.460 -0.291 0.000 1.310 118 Y HN 0.018 nan 8.280 nan 0.000 0.460 119 E N 2.216 121.980 120.200 -0.727 0.000 2.437 119 E HA 0.070 4.422 4.350 0.002 0.000 0.263 119 E C -0.893 175.529 176.600 -0.296 0.000 1.030 119 E CA -0.340 55.767 56.400 -0.487 0.000 0.934 119 E CB 0.471 29.846 29.700 -0.540 0.000 0.943 119 E HN 0.384 nan 8.360 nan 0.000 0.444 120 D N 2.359 122.662 120.400 -0.161 0.000 2.419 120 D HA -0.020 4.621 4.640 0.002 0.000 0.236 120 D C 0.342 176.599 176.300 -0.072 0.000 1.165 120 D CA 0.496 54.455 54.000 -0.068 0.000 0.882 120 D CB 0.421 41.205 40.800 -0.026 0.000 1.201 120 D HN 0.448 nan 8.370 nan 0.000 0.443 121 M N 0.943 120.524 119.600 -0.032 0.000 2.238 121 M HA 0.026 4.507 4.480 0.002 0.000 0.347 121 M C 0.712 176.996 176.300 -0.025 0.000 1.173 121 M CA -0.206 55.081 55.300 -0.022 0.000 1.147 121 M CB 0.584 33.179 32.600 -0.009 0.000 1.547 121 M HN 0.155 nan 8.290 nan 0.000 0.455 122 K N 1.410 121.795 120.400 -0.026 0.000 2.447 122 K HA 0.290 4.612 4.320 0.002 0.000 0.281 122 K C 0.647 177.237 176.600 -0.016 0.000 1.031 122 K CA 0.404 56.677 56.287 -0.024 0.000 1.019 122 K CB -0.055 32.431 32.500 -0.023 0.000 0.918 122 K HN 0.955 nan 8.250 nan 0.000 0.476 123 G N 1.191 109.982 108.800 -0.015 0.000 2.144 123 G HA2 -0.216 3.746 3.960 0.002 0.000 0.218 123 G HA3 -0.216 3.746 3.960 0.002 0.000 0.218 123 G C 0.206 175.101 174.900 -0.008 0.000 0.988 123 G CA -0.236 44.858 45.100 -0.011 0.000 0.659 123 G HN 1.019 nan 8.290 nan 0.000 0.522 124 A N 0.121 122.937 122.820 -0.007 0.000 2.462 124 A HA 0.620 4.942 4.320 0.002 0.000 0.243 124 A C 1.219 178.802 177.584 -0.001 0.000 1.076 124 A CA 1.198 53.234 52.037 -0.001 0.000 0.773 124 A CB 0.400 19.402 19.000 0.004 0.000 1.010 124 A HN 0.627 nan 8.150 nan 0.000 0.493 125 E N 1.784 121.984 120.200 -0.000 0.000 2.072 125 E HA -0.003 4.348 4.350 0.002 0.000 0.191 125 E C 1.032 177.633 176.600 0.002 0.000 0.985 125 E CA 1.201 57.601 56.400 -0.001 0.000 0.801 125 E CB 0.000 29.698 29.700 -0.004 0.000 0.750 125 E HN 0.819 nan 8.360 nan 0.000 0.452 126 G N -0.314 108.489 108.800 0.006 0.000 3.257 126 G HA2 0.390 4.352 3.960 0.002 0.000 0.205 126 G HA3 0.390 4.352 3.960 0.002 0.000 0.205 126 G C -0.678 174.234 174.900 0.020 0.000 1.234 126 G CA 0.029 45.135 45.100 0.011 0.000 0.918 126 G HN 0.285 nan 8.290 nan 0.000 0.602 127 S N -1.436 114.282 115.700 0.030 0.000 2.747 127 S HA 0.490 4.962 4.470 0.002 0.000 0.300 127 S C 0.926 175.570 174.600 0.073 0.000 1.121 127 S CA -0.370 57.865 58.200 0.058 0.000 0.995 127 S CB 1.475 64.714 63.200 0.066 0.000 1.113 127 S HN 0.573 nan 8.310 nan 0.000 0.547 128 F N 1.944 121.861 119.950 -0.056 0.000 2.102 128 F HA -0.093 4.436 4.527 0.002 0.000 0.298 128 F C 2.674 178.388 175.800 -0.142 0.000 1.105 128 F CA 2.297 60.233 58.000 -0.106 0.000 1.239 128 F CB -0.650 38.259 39.000 -0.151 0.000 0.991 128 F HN 0.740 nan 8.300 nan 0.000 0.474 129 S N -0.423 115.336 115.700 0.098 0.000 2.371 129 S HA -0.174 4.298 4.470 0.002 0.000 0.224 129 S C 2.207 176.818 174.600 0.018 0.000 1.029 129 S CA 1.075 59.278 58.200 0.005 0.000 0.978 129 S CB -1.234 62.110 63.200 0.240 0.000 0.833 129 S HN 0.534 nan 8.310 nan 0.000 0.466 130 S N 1.463 117.182 115.700 0.032 0.000 2.383 130 S HA -0.087 4.384 4.470 0.002 0.000 0.227 130 S C 1.897 176.495 174.600 -0.004 0.000 1.026 130 S CA 1.393 59.605 58.200 0.020 0.000 0.981 130 S CB -1.488 61.728 63.200 0.026 0.000 0.818 130 S HN 0.557 nan 8.310 nan 0.000 0.472 131 T N 1.753 116.297 114.554 -0.016 0.000 2.821 131 T HA 0.071 4.422 4.350 0.002 0.000 0.267 131 T C 1.287 176.032 174.700 0.074 0.000 1.046 131 T CA 1.229 63.333 62.100 0.006 0.000 1.139 131 T CB -0.511 68.354 68.868 -0.005 0.000 0.871 131 T HN 0.470 nan 8.240 nan 0.000 0.454 132 F N 2.338 122.174 119.950 -0.190 0.000 2.113 132 F HA -0.023 4.505 4.527 0.002 0.000 0.297 132 F C 2.122 177.938 175.800 0.026 0.000 1.103 132 F CA 1.216 59.117 58.000 -0.166 0.000 1.248 132 F CB -0.409 38.226 39.000 -0.609 0.000 0.999 132 F HN 0.177 nan 8.300 nan 0.000 0.475 133 E N 0.187 120.204 120.200 -0.304 0.000 2.072 133 E HA -0.233 4.118 4.350 0.002 0.000 0.191 133 E C 2.153 178.682 176.600 -0.117 0.000 0.985 133 E CA 1.386 57.627 56.400 -0.264 0.000 0.801 133 E CB -0.281 29.378 29.700 -0.070 0.000 0.750 133 E HN 0.411 nan 8.360 nan 0.000 0.452 134 K N 0.606 120.965 120.400 -0.068 0.000 2.062 134 K HA -0.074 4.247 4.320 0.002 0.000 0.205 134 K C 1.461 178.009 176.600 -0.085 0.000 1.051 134 K CA 1.225 57.481 56.287 -0.052 0.000 0.941 134 K CB 0.237 32.717 32.500 -0.033 0.000 0.719 134 K HN -0.015 nan 8.250 nan 0.000 0.440 135 N N -1.080 117.558 118.700 -0.105 0.000 2.282 135 N HA 0.031 4.773 4.740 0.002 0.000 0.185 135 N C 0.437 175.686 175.510 -0.435 0.000 1.099 135 N CA 0.596 53.483 53.050 -0.271 0.000 0.878 135 N CB 0.472 38.740 38.487 -0.364 0.000 0.993 135 N HN 0.252 nan 8.380 nan 0.000 0.481 136 Y N -1.499 118.727 120.300 -0.124 0.000 2.921 136 Y HA 0.215 4.767 4.550 0.002 0.000 0.246 136 Y C 1.620 177.434 175.900 -0.143 0.000 1.030 136 Y CA -0.591 57.481 58.100 -0.046 0.000 1.338 136 Y CB -0.569 37.927 38.460 0.060 0.000 1.493 136 Y HN -0.187 nan 8.280 nan 0.000 0.452 137 F N 0.618 120.146 119.950 -0.703 0.000 2.250 137 F HA -0.176 4.352 4.527 0.002 0.000 0.301 137 F C 2.282 177.951 175.800 -0.217 0.000 1.077 137 F CA 0.948 58.434 58.000 -0.857 0.000 1.348 137 F CB -0.387 37.968 39.000 -1.075 0.000 1.040 137 F HN -0.069 nan 8.300 nan 0.000 0.509 138 V N 0.154 119.986 119.914 -0.136 0.000 2.720 138 V HA -0.205 3.916 4.120 0.002 0.000 0.256 138 V C 0.895 176.942 176.094 -0.078 0.000 1.082 138 V CA 1.447 63.677 62.300 -0.117 0.000 1.101 138 V CB -0.758 31.029 31.823 -0.060 0.000 0.693 138 V HN 0.242 nan 8.190 nan 0.000 0.479 139 D N 0.037 120.453 120.400 0.027 0.000 2.533 139 D HA -0.002 4.640 4.640 0.002 0.000 0.236 139 D C -1.566 174.746 176.300 0.019 0.000 1.137 139 D CA -1.231 52.807 54.000 0.063 0.000 0.867 139 D CB 1.596 42.495 40.800 0.164 0.000 1.170 139 D HN 0.202 nan 8.370 nan 0.000 0.474 140 P HA -0.117 nan 4.420 nan 0.000 0.223 140 P C 1.429 178.684 177.300 -0.074 0.000 1.144 140 P CA 0.339 63.406 63.100 -0.055 0.000 0.783 140 P CB 0.140 31.811 31.700 -0.048 0.000 0.771 141 I N -1.821 118.684 120.570 -0.109 0.000 2.454 141 I HA -0.110 4.062 4.170 0.002 0.000 0.254 141 I C 0.489 176.439 176.117 -0.279 0.000 1.156 141 I CA 0.688 61.858 61.300 -0.218 0.000 1.433 141 I CB -0.534 37.273 38.000 -0.321 0.000 1.082 141 I HN -0.268 nan 8.210 nan 0.000 0.432 142 F N 1.034 120.922 119.950 -0.103 0.000 2.438 142 F HA 0.269 4.798 4.527 0.002 0.000 0.356 142 F C 0.283 175.996 175.800 -0.144 0.000 1.099 142 F CA -0.753 57.179 58.000 -0.113 0.000 1.185 142 F CB 0.390 39.189 39.000 -0.336 0.000 1.115 142 F HN -0.163 nan 8.300 nan 0.000 0.526 143 L N 5.426 126.744 121.223 0.158 0.000 2.490 143 L HA 0.127 4.468 4.340 0.002 0.000 0.274 143 L C 0.662 177.606 176.870 0.124 0.000 1.201 143 L CA 0.308 55.211 54.840 0.105 0.000 0.869 143 L CB 0.382 42.512 42.059 0.120 0.000 1.123 143 L HN 0.471 nan 8.230 nan 0.000 0.484 144 K N 2.634 123.073 120.400 0.064 0.000 2.358 144 K HA 0.203 4.524 4.320 0.002 0.000 0.200 144 K C 0.199 176.865 176.600 0.110 0.000 1.030 144 K CA 0.398 56.741 56.287 0.094 0.000 1.097 144 K CB -0.154 32.357 32.500 0.017 0.000 0.862 144 K HN 0.840 nan 8.250 nan 0.000 0.534 145 T N -1.961 112.642 114.554 0.081 0.000 2.936 145 T HA 0.519 4.871 4.350 0.002 0.000 0.282 145 T C 0.461 175.187 174.700 0.043 0.000 1.003 145 T CA -0.704 61.431 62.100 0.058 0.000 1.005 145 T CB 2.272 71.163 68.868 0.038 0.000 1.097 145 T HN -0.024 nan 8.240 nan 0.000 0.532 146 E N -0.232 119.984 120.200 0.026 0.000 4.087 146 E HA 0.607 4.958 4.350 0.002 0.000 0.195 146 E C 0.785 177.379 176.600 -0.011 0.000 0.963 146 E CA -0.841 55.554 56.400 -0.009 0.000 1.167 146 E CB -0.146 29.569 29.700 0.026 0.000 1.838 146 E HN 1.045 nan 8.360 nan 0.000 0.390 147 G N 1.532 110.342 108.800 0.017 0.000 2.601 147 G HA2 -0.303 3.659 3.960 0.002 0.000 0.252 147 G HA3 -0.303 3.659 3.960 0.002 0.000 0.252 147 G C -0.198 174.736 174.900 0.057 0.000 1.294 147 G CA 0.233 45.356 45.100 0.038 0.000 0.912 147 G HN 0.404 nan 8.290 nan 0.000 0.574 148 N N 1.003 119.749 118.700 0.077 0.000 3.124 148 N HA 0.332 5.074 4.740 0.002 0.000 0.284 148 N C 0.929 176.514 175.510 0.125 0.000 1.209 148 N CA -0.264 52.863 53.050 0.127 0.000 1.149 148 N CB -0.862 37.685 38.487 0.099 0.000 1.434 148 N HN 0.591 nan 8.380 nan 0.000 0.529 149 I N 1.666 122.293 120.570 0.095 0.000 3.089 149 I HA -0.254 3.917 4.170 0.002 0.000 0.321 149 I C 0.848 177.052 176.117 0.146 0.000 1.222 149 I CA 0.863 62.208 61.300 0.075 0.000 1.452 149 I CB 0.133 38.119 38.000 -0.024 0.000 1.321 149 I HN 0.220 nan 8.210 nan 0.000 0.539 150 K N 5.444 125.907 120.400 0.105 0.000 2.098 150 K HA 0.219 4.541 4.320 0.002 0.000 0.258 150 K C 0.700 177.357 176.600 0.095 0.000 0.973 150 K CA -0.907 55.444 56.287 0.107 0.000 0.898 150 K CB 1.674 34.220 32.500 0.077 0.000 1.057 150 K HN 0.360 nan 8.250 nan 0.000 0.447 151 L N 2.802 124.081 121.223 0.093 0.000 2.013 151 L HA -0.151 4.191 4.340 0.002 0.000 0.212 151 L C 1.974 178.864 176.870 0.033 0.000 1.073 151 L CA 2.393 57.269 54.840 0.061 0.000 0.753 151 L CB -1.073 41.014 42.059 0.047 0.000 0.890 151 L HN 0.984 nan 8.230 nan 0.000 0.432 152 G N -0.976 107.843 108.800 0.032 0.000 2.513 152 G HA2 -0.320 3.641 3.960 0.002 0.000 0.219 152 G HA3 -0.320 3.641 3.960 0.002 0.000 0.219 152 G C 1.290 176.199 174.900 0.015 0.000 1.160 152 G CA 1.100 46.210 45.100 0.018 0.000 0.767 152 G HN 0.519 nan 8.290 nan 0.000 0.571 153 D N 0.530 120.946 120.400 0.026 0.000 2.317 153 D HA 0.122 4.764 4.640 0.002 0.000 0.211 153 D C 2.533 178.848 176.300 0.024 0.000 0.966 153 D CA 0.861 54.875 54.000 0.023 0.000 0.876 153 D CB 0.088 40.905 40.800 0.029 0.000 0.927 153 D HN 0.388 nan 8.370 nan 0.000 0.519 154 A N 0.666 123.505 122.820 0.032 0.000 2.095 154 A HA 0.041 4.362 4.320 0.002 0.000 0.212 154 A C 1.144 178.734 177.584 0.009 0.000 1.162 154 A CA -0.110 51.950 52.037 0.037 0.000 0.753 154 A CB 0.033 19.074 19.000 0.067 0.000 0.840 154 A HN 0.021 nan 8.150 nan 0.000 0.468 155 R N -0.458 120.036 120.500 -0.009 0.000 2.537 155 R HA 0.262 4.603 4.340 0.002 0.000 0.281 155 R C 1.270 177.545 176.300 -0.042 0.000 0.988 155 R CA 0.841 56.919 56.100 -0.036 0.000 1.077 155 R CB -0.109 30.165 30.300 -0.044 0.000 0.932 155 R HN 0.699 nan 8.270 nan 0.000 0.409 156 G N 1.873 110.638 108.800 -0.058 0.000 2.184 156 G HA2 -0.330 3.631 3.960 0.002 0.000 0.264 156 G HA3 -0.330 3.631 3.960 0.002 0.000 0.264 156 G C -0.036 174.822 174.900 -0.070 0.000 0.975 156 G CA 0.574 45.631 45.100 -0.071 0.000 0.642 156 G HN 0.530 nan 8.290 nan 0.000 0.536 157 K N -0.787 119.583 120.400 -0.050 0.000 2.395 157 K HA 0.758 5.079 4.320 0.002 0.000 0.245 157 K C -0.315 176.259 176.600 -0.044 0.000 1.017 157 K CA -1.115 55.133 56.287 -0.065 0.000 0.852 157 K CB 1.851 34.331 32.500 -0.032 0.000 1.311 157 K HN 0.094 nan 8.250 nan 0.000 0.452 158 I N 1.930 122.441 120.570 -0.098 0.000 2.336 158 I HA 0.192 4.363 4.170 0.002 0.000 0.292 158 I C -0.595 175.652 176.117 0.216 0.000 0.991 158 I CA -0.998 60.293 61.300 -0.015 0.000 1.227 158 I CB 1.615 39.436 38.000 -0.299 0.000 1.366 158 I HN 0.125 nan 8.210 nan 0.000 0.466 159 V N 7.229 127.316 119.914 0.289 0.000 2.364 159 V HA 0.205 4.326 4.120 0.002 0.000 0.272 159 V C 0.021 176.403 176.094 0.479 0.000 1.036 159 V CA -0.619 61.894 62.300 0.355 0.000 0.880 159 V CB 1.396 33.397 31.823 0.296 0.000 0.991 159 V HN 0.414 nan 8.190 nan 0.000 0.460 160 L N 6.379 127.935 121.223 0.555 0.000 2.380 160 L HA 0.484 4.826 4.340 0.002 0.000 0.273 160 L C -0.508 176.638 176.870 0.459 0.000 1.138 160 L CA 0.071 55.226 54.840 0.525 0.000 0.832 160 L CB 1.131 43.499 42.059 0.515 0.000 1.124 160 L HN 0.615 nan 8.230 nan 0.000 0.454 161 L N 5.476 126.946 121.223 0.410 0.000 2.366 161 L HA 0.441 4.783 4.340 0.002 0.000 0.266 161 L C -0.495 176.496 176.870 0.202 0.000 1.010 161 L CA -0.255 54.830 54.840 0.408 0.000 0.879 161 L CB 0.515 42.832 42.059 0.431 0.000 1.228 161 L HN 0.572 nan 8.230 nan 0.000 0.439 162 K N 4.539 124.986 120.400 0.078 0.000 2.379 162 K HA 0.292 4.613 4.320 0.002 0.000 0.284 162 K C 0.224 176.671 176.600 -0.255 0.000 1.044 162 K CA 0.101 56.260 56.287 -0.215 0.000 0.974 162 K CB 0.768 32.963 32.500 -0.508 0.000 0.962 162 K HN 0.527 nan 8.250 nan 0.000 0.474 163 R N 2.795 123.155 120.500 -0.233 0.000 2.659 163 R HA 0.105 4.446 4.340 0.002 0.000 0.418 163 R C -1.043 175.146 176.300 -0.185 0.000 1.076 163 R CA -0.378 55.561 56.100 -0.268 0.000 1.093 163 R CB 0.371 30.477 30.300 -0.323 0.000 1.400 163 R HN 0.570 nan 8.270 nan 0.000 0.583 164 Y N -1.884 118.331 120.300 -0.143 0.000 2.512 164 Y HA 0.626 5.178 4.550 0.002 0.000 0.348 164 Y C -0.217 175.651 175.900 -0.054 0.000 0.990 164 Y CA -1.548 56.474 58.100 -0.130 0.000 1.033 164 Y CB 0.993 39.411 38.460 -0.070 0.000 1.259 164 Y HN -0.071 nan 8.280 nan 0.000 0.461 165 S N 0.165 115.914 115.700 0.081 0.000 2.687 165 S HA 0.706 5.178 4.470 0.002 0.000 0.283 165 S C 0.847 175.552 174.600 0.176 0.000 1.170 165 S CA -0.228 58.002 58.200 0.050 0.000 1.008 165 S CB 0.899 64.112 63.200 0.021 0.000 1.026 165 S HN 2.238 nan 8.310 nan 0.000 0.541 166 G N -0.055 108.814 108.800 0.114 0.000 2.176 166 G HA2 -0.255 3.707 3.960 0.002 0.000 0.232 166 G HA3 -0.255 3.707 3.960 0.002 0.000 0.232 166 G C 0.227 175.226 174.900 0.165 0.000 0.986 166 G CA 0.116 45.298 45.100 0.137 0.000 0.643 166 G HN 1.321 nan 8.290 nan 0.000 0.522 167 S N -0.284 115.519 115.700 0.171 0.000 2.558 167 S HA 0.339 4.811 4.470 0.002 0.000 0.287 167 S C 0.989 175.641 174.600 0.087 0.000 1.321 167 S CA 1.176 59.473 58.200 0.162 0.000 1.048 167 S CB 0.731 63.946 63.200 0.024 0.000 0.844 167 S HN 0.615 nan 8.310 nan 0.000 0.512 168 N N 1.305 120.052 118.700 0.079 0.000 2.167 168 N HA 0.204 4.946 4.740 0.002 0.000 0.234 168 N C -1.439 174.110 175.510 0.066 0.000 1.312 168 N CA -0.179 52.908 53.050 0.062 0.000 0.861 168 N CB 0.504 39.027 38.487 0.060 0.000 1.217 168 N HN 0.479 nan 8.380 nan 0.000 0.504 169 E N -0.144 120.093 120.200 0.061 0.000 2.266 169 E HA 0.386 4.737 4.350 0.002 0.000 0.268 169 E C -0.756 175.920 176.600 0.126 0.000 0.879 169 E CA -0.489 55.983 56.400 0.119 0.000 0.762 169 E CB 1.868 31.690 29.700 0.203 0.000 1.199 169 E HN 0.011 nan 8.360 nan 0.000 0.422 170 S N 0.303 116.115 115.700 0.186 0.000 2.584 170 S HA 0.759 5.231 4.470 0.002 0.000 0.273 170 S C 0.178 174.966 174.600 0.313 0.000 1.311 170 S CA -0.026 58.280 58.200 0.178 0.000 1.034 170 S CB 1.152 64.430 63.200 0.130 0.000 0.939 170 S HN 0.706 nan 8.310 nan 0.000 0.513 171 G N 0.257 109.211 108.800 0.258 0.000 2.462 171 G HA2 0.517 4.478 3.960 0.002 0.000 0.424 171 G HA3 0.517 4.478 3.960 0.002 0.000 0.424 171 G C -0.087 174.982 174.900 0.281 0.000 1.573 171 G CA -0.170 45.145 45.100 0.359 0.000 0.913 171 G HN 1.442 nan 8.290 nan 0.000 0.672 172 G N 0.555 109.454 108.800 0.165 0.000 2.553 172 G HA2 0.111 4.072 3.960 0.002 0.000 0.242 172 G HA3 0.111 4.072 3.960 0.002 0.000 0.242 172 G C -0.292 174.558 174.900 -0.083 0.000 1.277 172 G CA 0.298 45.432 45.100 0.057 0.000 0.910 172 G HN 1.755 nan 8.290 nan 0.000 0.576 173 Y N 1.961 122.402 120.300 0.234 0.000 2.328 173 Y HA 0.459 5.011 4.550 0.002 0.000 0.337 173 Y C 1.244 177.245 175.900 0.169 0.000 1.008 173 Y CA -0.376 57.858 58.100 0.224 0.000 1.129 173 Y CB 0.894 39.535 38.460 0.301 0.000 1.185 173 Y HN 0.608 nan 8.280 nan 0.000 0.476 174 N N 1.662 120.540 118.700 0.297 0.000 2.381 174 N HA -0.066 4.676 4.740 0.002 0.000 0.241 174 N C -0.408 175.219 175.510 0.194 0.000 1.279 174 N CA -0.393 52.767 53.050 0.182 0.000 0.896 174 N CB 0.349 38.937 38.487 0.169 0.000 1.118 174 N HN 0.594 nan 8.380 nan 0.000 0.438 175 N N 0.670 119.380 118.700 0.018 0.000 2.508 175 N HA 0.211 4.953 4.740 0.002 0.000 0.264 175 N C -1.438 174.134 175.510 0.102 0.000 1.216 175 N CA -0.011 52.983 53.050 -0.093 0.000 0.943 175 N CB 0.321 38.693 38.487 -0.193 0.000 1.113 175 N HN 0.378 nan 8.380 nan 0.000 0.447 176 F N 0.525 120.558 119.950 0.138 0.000 2.643 176 F HA 0.409 4.937 4.527 0.002 0.000 0.314 176 F C -1.172 174.752 175.800 0.207 0.000 1.096 176 F CA -1.560 56.533 58.000 0.156 0.000 0.953 176 F CB 0.287 39.374 39.000 0.144 0.000 1.345 176 F HN 0.342 nan 8.300 nan 0.000 0.468 177 Y N 2.945 123.440 120.300 0.325 0.000 2.650 177 Y HA 0.126 4.678 4.550 0.003 0.000 0.331 177 Y C -0.839 175.167 175.900 0.177 0.000 1.165 177 Y CA -1.103 57.092 58.100 0.157 0.000 1.473 177 Y CB 0.413 38.907 38.460 0.057 0.000 1.224 177 Y HN 0.716 nan 8.280 nan 0.000 0.533 178 W N 11.736 132.735 121.300 -0.501 0.000 2.406 178 W HA 0.346 5.008 4.660 0.002 0.000 0.308 178 W C -2.593 173.359 176.519 -0.944 0.000 0.965 178 W CA -2.760 54.150 57.345 -0.726 0.000 1.589 178 W CB 0.649 29.965 29.460 -0.239 0.000 1.417 178 W HN 0.560 nan 8.180 nan 0.000 0.415 179 P HA -0.095 nan 4.420 nan 0.000 0.266 179 P C -0.235 176.998 177.300 -0.112 0.000 1.193 179 P CA 0.485 63.179 63.100 -0.677 0.000 0.770 179 P CB 1.265 32.545 31.700 -0.699 0.000 0.836 180 D N 1.818 122.250 120.400 0.054 0.000 2.350 180 D HA 0.019 4.660 4.640 0.002 0.000 0.249 180 D C 0.546 176.948 176.300 0.170 0.000 1.119 180 D CA 0.098 54.212 54.000 0.190 0.000 0.886 180 D CB -0.193 40.706 40.800 0.165 0.000 1.195 180 D HN 0.373 nan 8.370 nan 0.000 0.437 181 N N 2.447 121.306 118.700 0.264 0.000 2.678 181 N HA -0.228 4.514 4.740 0.002 0.000 0.268 181 N C -1.383 174.143 175.510 0.027 0.000 1.010 181 N CA 0.993 54.032 53.050 -0.018 0.000 0.784 181 N CB -0.327 37.927 38.487 -0.388 0.000 0.905 181 N HN 0.463 nan 8.380 nan 0.000 0.552 182 E N -0.658 119.625 120.200 0.139 0.000 2.439 182 E HA 0.360 4.711 4.350 0.002 0.000 0.279 182 E C -0.980 175.728 176.600 0.180 0.000 1.077 182 E CA -0.541 55.936 56.400 0.129 0.000 0.849 182 E CB 1.270 31.045 29.700 0.125 0.000 1.408 182 E HN 0.136 nan 8.360 nan 0.000 0.457 183 T N 1.868 116.481 114.554 0.098 0.000 2.758 183 T HA 0.627 4.979 4.350 0.002 0.000 0.285 183 T C -0.600 174.135 174.700 0.057 0.000 0.981 183 T CA -0.396 61.695 62.100 -0.014 0.000 0.965 183 T CB -0.230 68.615 68.868 -0.040 0.000 0.927 183 T HN 0.314 nan 8.240 nan 0.000 0.448 184 F N -0.120 119.759 119.950 -0.119 0.000 2.664 184 F HA 0.870 5.398 4.527 0.002 0.000 0.317 184 F C -0.580 175.129 175.800 -0.151 0.000 1.108 184 F CA -1.078 56.844 58.000 -0.131 0.000 0.957 184 F CB 1.293 40.183 39.000 -0.184 0.000 1.365 184 F HN 0.260 nan 8.300 nan 0.000 0.475 185 T N 0.672 115.284 114.554 0.097 0.000 2.893 185 T HA 0.660 5.012 4.350 0.002 0.000 0.293 185 T C -0.776 173.929 174.700 0.009 0.000 1.027 185 T CA -0.412 61.663 62.100 -0.041 0.000 0.988 185 T CB 1.943 70.787 68.868 -0.041 0.000 1.043 185 T HN 1.051 nan 8.240 nan 0.000 0.461 186 T N 0.749 115.227 114.554 -0.128 0.000 2.627 186 T HA 0.768 5.119 4.350 0.002 0.000 0.294 186 T C -1.352 173.190 174.700 -0.264 0.000 1.230 186 T CA -0.177 61.845 62.100 -0.130 0.000 1.084 186 T CB 1.125 69.951 68.868 -0.070 0.000 1.693 186 T HN 0.857 nan 8.240 nan 0.000 0.465 187 T N -0.964 113.447 114.554 -0.238 0.000 2.896 187 T HA 0.820 5.172 4.350 0.002 0.000 0.297 187 T C -1.217 173.354 174.700 -0.215 0.000 1.108 187 T CA -0.685 61.272 62.100 -0.238 0.000 1.004 187 T CB 1.414 70.204 68.868 -0.130 0.000 1.159 187 T HN 0.834 nan 8.240 nan 0.000 0.499 188 V N 1.138 120.959 119.914 -0.154 0.000 3.120 188 V HA 0.543 4.664 4.120 0.002 0.000 0.303 188 V C -1.026 175.104 176.094 0.061 0.000 1.238 188 V CA -0.760 61.541 62.300 0.002 0.000 1.008 188 V CB 1.810 33.659 31.823 0.044 0.000 1.064 188 V HN 1.103 nan 8.190 nan 0.000 0.434 189 N N 3.574 122.348 118.700 0.123 0.000 2.721 189 N HA -0.198 4.544 4.740 0.002 0.000 0.249 189 N C 0.810 176.354 175.510 0.057 0.000 1.072 189 N CA 1.420 54.533 53.050 0.105 0.000 0.710 189 N CB -0.612 37.962 38.487 0.145 0.000 0.993 189 N HN 0.834 nan 8.380 nan 0.000 0.547 190 Q N -3.227 116.595 119.800 0.037 0.000 2.108 190 Q HA -0.317 4.024 4.340 0.002 0.000 0.173 190 Q C 0.644 176.641 176.000 -0.005 0.000 2.879 190 Q CA 2.544 58.357 55.803 0.016 0.000 0.364 190 Q CB -1.693 27.059 28.738 0.023 0.000 0.359 190 Q HN 1.015 nan 8.270 nan 0.000 0.457 191 N N -0.607 118.092 118.700 -0.001 0.000 2.282 191 N HA 0.373 5.115 4.740 0.002 0.000 0.240 191 N C -0.537 174.949 175.510 -0.040 0.000 1.182 191 N CA -0.186 52.853 53.050 -0.017 0.000 0.874 191 N CB 1.020 39.508 38.487 0.001 0.000 1.126 191 N HN -0.041 nan 8.380 nan 0.000 0.516 192 V N 1.519 121.396 119.914 -0.063 0.000 2.376 192 V HA 0.251 4.372 4.120 0.002 0.000 0.287 192 V C -0.741 175.198 176.094 -0.258 0.000 1.015 192 V CA -0.900 61.327 62.300 -0.121 0.000 0.834 192 V CB 0.997 32.795 31.823 -0.041 0.000 1.001 192 V HN 0.278 nan 8.190 nan 0.000 0.428 193 N N 3.303 121.769 118.700 -0.391 0.000 2.488 193 N HA 0.514 5.256 4.740 0.002 0.000 0.274 193 N C -0.678 174.327 175.510 -0.842 0.000 1.111 193 N CA -0.205 52.473 53.050 -0.620 0.000 0.974 193 N CB 1.652 39.664 38.487 -0.792 0.000 1.089 193 N HN 0.448 nan 8.380 nan 0.000 0.465 194 V N 1.438 120.930 119.914 -0.703 0.000 2.540 194 V HA 0.531 4.652 4.120 0.002 0.000 0.302 194 V C -0.153 175.616 176.094 -0.543 0.000 1.035 194 V CA -0.622 61.276 62.300 -0.671 0.000 0.873 194 V CB 1.913 33.285 31.823 -0.751 0.000 0.992 194 V HN 0.647 nan 8.190 nan 0.000 0.428 195 T N 3.914 118.185 114.554 -0.472 0.000 2.840 195 T HA 0.643 4.995 4.350 0.002 0.000 0.287 195 T C -0.675 173.759 174.700 -0.445 0.000 0.991 195 T CA -0.376 61.513 62.100 -0.352 0.000 0.964 195 T CB 1.584 70.422 68.868 -0.048 0.000 0.954 195 T HN 0.380 nan 8.240 nan 0.000 0.438 196 V N 3.699 123.134 119.914 -0.798 0.000 2.656 196 V HA 0.544 4.666 4.120 0.002 0.000 0.307 196 V C -0.435 175.292 176.094 -0.612 0.000 1.051 196 V CA -0.881 60.945 62.300 -0.790 0.000 0.893 196 V CB 2.025 33.043 31.823 -1.343 0.000 0.999 196 V HN 0.706 nan 8.190 nan 0.000 0.426 197 Q N 3.303 122.987 119.800 -0.194 0.000 2.425 197 Q HA 0.348 4.689 4.340 0.002 0.000 0.254 197 Q C -1.347 174.718 176.000 0.108 0.000 1.032 197 Q CA -0.130 55.638 55.803 -0.058 0.000 0.798 197 Q CB 1.446 30.178 28.738 -0.010 0.000 1.210 197 Q HN 0.858 nan 8.270 nan 0.000 0.491 198 D N 3.560 124.011 120.400 0.085 0.000 2.938 198 D HA 0.165 4.806 4.640 0.002 0.000 0.369 198 D C -0.860 175.542 176.300 0.169 0.000 1.301 198 D CA -0.187 53.890 54.000 0.129 0.000 0.805 198 D CB 0.290 41.207 40.800 0.195 0.000 1.161 198 D HN 0.306 nan 8.370 nan 0.000 0.474 199 K N 1.593 122.039 120.400 0.077 0.000 2.111 199 K HA 0.084 4.405 4.320 0.002 0.000 0.249 199 K C 0.458 177.038 176.600 -0.035 0.000 1.157 199 K CA -0.373 55.902 56.287 -0.020 0.000 1.048 199 K CB 0.033 32.502 32.500 -0.052 0.000 1.498 199 K HN 0.411 nan 8.250 nan 0.000 0.344 200 Y N 1.328 121.615 120.300 -0.023 0.000 2.544 200 Y HA -0.002 4.549 4.550 0.002 0.000 0.286 200 Y C 0.788 176.680 175.900 -0.012 0.000 1.141 200 Y CA 0.276 58.355 58.100 -0.036 0.000 1.299 200 Y CB -0.025 38.416 38.460 -0.031 0.000 1.030 200 Y HN 0.244 nan 8.280 nan 0.000 0.543 201 K N 0.597 120.753 120.400 -0.406 0.000 2.706 201 K HA 0.401 4.723 4.320 0.002 0.000 0.203 201 K C -0.384 176.117 176.600 -0.164 0.000 1.102 201 K CA -0.013 56.143 56.287 -0.218 0.000 1.058 201 K CB 0.011 32.368 32.500 -0.238 0.000 0.779 201 K HN 0.159 nan 8.250 nan 0.000 0.483 202 V N -0.489 119.327 119.914 -0.163 0.000 3.295 202 V HA 0.291 4.412 4.120 0.002 0.000 0.308 202 V C 0.024 176.061 176.094 -0.095 0.000 1.068 202 V CA -0.994 61.237 62.300 -0.114 0.000 1.062 202 V CB 0.413 32.170 31.823 -0.111 0.000 1.162 202 V HN 0.481 nan 8.190 nan 0.000 0.456 203 N N -0.357 118.310 118.700 -0.055 0.000 2.415 203 N HA 0.050 4.792 4.740 0.002 0.000 0.248 203 N C 0.499 175.980 175.510 -0.047 0.000 1.271 203 N CA 0.198 53.239 53.050 -0.015 0.000 0.913 203 N CB 0.090 38.593 38.487 0.028 0.000 1.129 203 N HN 0.839 nan 8.380 nan 0.000 0.444 204 Y N 0.414 120.630 120.300 -0.139 0.000 2.081 204 Y HA -0.325 4.227 4.550 0.003 0.000 0.280 204 Y C 1.401 177.244 175.900 -0.096 0.000 1.163 204 Y CA 2.238 60.237 58.100 -0.169 0.000 1.135 204 Y CB -0.269 38.153 38.460 -0.063 0.000 0.970 204 Y HN 0.619 nan 8.280 nan 0.000 0.498 205 D N 0.056 120.499 120.400 0.072 0.000 2.123 205 D HA -0.231 4.410 4.640 0.002 0.000 0.196 205 D C 2.050 178.281 176.300 -0.115 0.000 0.992 205 D CA 1.794 55.783 54.000 -0.018 0.000 0.833 205 D CB -0.429 40.404 40.800 0.056 0.000 0.954 205 D HN 0.614 nan 8.370 nan 0.000 0.455 206 E N 0.284 120.429 120.200 -0.091 0.000 2.150 206 E HA -0.207 4.144 4.350 0.002 0.000 0.193 206 E C 1.865 178.380 176.600 -0.142 0.000 0.985 206 E CA 0.922 57.264 56.400 -0.096 0.000 0.814 206 E CB 0.183 29.841 29.700 -0.070 0.000 0.752 206 E HN -0.072 nan 8.360 nan 0.000 0.466 207 K N 0.232 120.507 120.400 -0.209 0.000 2.025 207 K HA -0.097 4.225 4.320 0.002 0.000 0.207 207 K C 1.893 178.339 176.600 -0.257 0.000 1.049 207 K CA 1.470 57.616 56.287 -0.235 0.000 0.933 207 K CB -0.531 31.782 32.500 -0.312 0.000 0.714 207 K HN 0.023 nan 8.250 nan 0.000 0.438 208 V N 1.493 121.180 119.914 -0.380 0.000 2.343 208 V HA -0.232 3.890 4.120 0.002 0.000 0.247 208 V C 2.497 178.481 176.094 -0.183 0.000 1.051 208 V CA 2.179 64.287 62.300 -0.319 0.000 1.036 208 V CB -0.531 31.048 31.823 -0.406 0.000 0.654 208 V HN 0.440 nan 8.190 nan 0.000 0.451 209 K N 0.068 120.375 120.400 -0.154 0.000 2.057 209 K HA -0.162 4.159 4.320 0.002 0.000 0.207 209 K C 2.353 178.897 176.600 -0.093 0.000 1.049 209 K CA 1.754 57.979 56.287 -0.103 0.000 0.931 209 K CB -0.182 32.270 32.500 -0.081 0.000 0.714 209 K HN 0.446 nan 8.250 nan 0.000 0.440 210 S N 1.081 116.723 115.700 -0.097 0.000 2.382 210 S HA -0.104 4.368 4.470 0.002 0.000 0.228 210 S C 1.872 176.427 174.600 -0.076 0.000 1.027 210 S CA 1.278 59.431 58.200 -0.078 0.000 0.991 210 S CB -0.227 62.931 63.200 -0.070 0.000 0.823 210 S HN 0.273 nan 8.310 nan 0.000 0.469 211 I N 1.403 121.921 120.570 -0.086 0.000 2.179 211 I HA -0.229 3.942 4.170 0.002 0.000 0.242 211 I C 2.386 178.453 176.117 -0.083 0.000 1.088 211 I CA 1.289 62.545 61.300 -0.074 0.000 1.357 211 I CB -0.287 37.665 38.000 -0.081 0.000 1.051 211 I HN 0.212 nan 8.210 nan 0.000 0.409 212 K N 0.447 120.793 120.400 -0.089 0.000 2.097 212 K HA -0.176 4.145 4.320 0.002 0.000 0.206 212 K C 1.715 178.260 176.600 -0.092 0.000 1.049 212 K CA 1.474 57.709 56.287 -0.087 0.000 0.933 212 K CB -0.197 32.255 32.500 -0.079 0.000 0.717 212 K HN 0.285 nan 8.250 nan 0.000 0.442 213 D N 0.167 120.515 120.400 -0.086 0.000 2.117 213 D HA -0.103 4.539 4.640 0.002 0.000 0.198 213 D C 1.839 178.074 176.300 -0.109 0.000 0.982 213 D CA 1.297 55.245 54.000 -0.086 0.000 0.828 213 D CB -0.284 40.474 40.800 -0.070 0.000 0.967 213 D HN 0.115 nan 8.370 nan 0.000 0.464 214 T N 0.621 115.109 114.554 -0.110 0.000 2.857 214 T HA -0.065 4.286 4.350 0.002 0.000 0.266 214 T C 1.934 176.498 174.700 -0.226 0.000 1.048 214 T CA 0.614 62.630 62.100 -0.141 0.000 1.139 214 T CB -0.051 68.760 68.868 -0.095 0.000 0.874 214 T HN 0.106 nan 8.240 nan 0.000 0.455 215 M N 0.814 120.306 119.600 -0.179 0.000 2.254 215 M HA -0.090 4.391 4.480 0.002 0.000 0.265 215 M C 1.476 177.648 176.300 -0.213 0.000 1.066 215 M CA 1.423 56.603 55.300 -0.199 0.000 1.123 215 M CB -0.035 32.488 32.600 -0.130 0.000 1.388 215 M HN 0.003 nan 8.290 nan 0.000 0.425 216 D N 0.315 120.613 120.400 -0.170 0.000 2.117 216 D HA -0.220 4.422 4.640 0.002 0.000 0.197 216 D C 1.756 177.943 176.300 -0.189 0.000 0.987 216 D CA 1.357 55.268 54.000 -0.148 0.000 0.829 216 D CB -0.360 40.374 40.800 -0.110 0.000 0.961 216 D HN 0.553 nan 8.370 nan 0.000 0.460 217 E N 0.035 120.096 120.200 -0.230 0.000 2.110 217 E HA -0.133 4.218 4.350 0.002 0.000 0.193 217 E C 1.591 177.924 176.600 -0.446 0.000 0.988 217 E CA 1.103 57.342 56.400 -0.267 0.000 0.804 217 E CB 0.198 29.757 29.700 -0.235 0.000 0.745 217 E HN 0.142 nan 8.360 nan 0.000 0.458 218 T N 0.905 115.068 114.554 -0.651 0.000 2.737 218 T HA -0.119 4.233 4.350 0.002 0.000 0.265 218 T C 1.875 176.347 174.700 -0.379 0.000 1.038 218 T CA 1.428 63.023 62.100 -0.843 0.000 1.144 218 T CB -0.118 68.284 68.868 -0.777 0.000 0.866 218 T HN 0.216 nan 8.240 nan 0.000 0.434 219 M N 1.264 120.710 119.600 -0.256 0.000 2.213 219 M HA -0.019 4.462 4.480 0.002 0.000 0.263 219 M C 1.209 177.440 176.300 -0.116 0.000 1.062 219 M CA 1.062 56.273 55.300 -0.147 0.000 1.105 219 M CB -0.327 32.203 32.600 -0.116 0.000 1.385 219 M HN 0.054 nan 8.290 nan 0.000 0.417 220 N N 0.564 119.185 118.700 -0.132 0.000 2.276 220 N HA 0.028 4.769 4.740 0.002 0.000 0.212 220 N C -0.087 175.375 175.510 -0.079 0.000 1.127 220 N CA 0.362 53.357 53.050 -0.090 0.000 0.834 220 N CB -0.023 38.415 38.487 -0.082 0.000 1.014 220 N HN 0.225 nan 8.380 nan 0.000 0.491 221 N N -0.506 118.138 118.700 -0.094 0.000 2.598 221 N HA 0.029 4.770 4.740 0.002 0.000 0.295 221 N C 0.437 175.943 175.510 -0.008 0.000 1.729 221 N CA -0.062 52.961 53.050 -0.044 0.000 0.877 221 N CB 0.048 38.508 38.487 -0.045 0.000 1.405 221 N HN -0.081 nan 8.380 nan 0.000 0.491 222 S N -1.112 114.579 115.700 -0.016 0.000 2.515 222 S HA -0.002 4.470 4.470 0.002 0.000 0.231 222 S C 0.979 175.603 174.600 0.040 0.000 0.987 222 S CA 0.695 58.902 58.200 0.012 0.000 0.936 222 S CB 0.007 63.206 63.200 -0.001 0.000 0.766 222 S HN 0.218 nan 8.310 nan 0.000 0.528 223 E N 1.162 121.384 120.200 0.036 0.000 2.474 223 E HA 0.205 4.556 4.350 0.002 0.000 0.195 223 E C -0.192 176.440 176.600 0.054 0.000 1.039 223 E CA 0.022 56.447 56.400 0.043 0.000 0.881 223 E CB -0.011 29.708 29.700 0.031 0.000 0.970 223 E HN 0.389 nan 8.360 nan 0.000 0.486 224 D N 0.802 121.242 120.400 0.066 0.000 2.470 224 D HA 0.033 4.674 4.640 0.002 0.000 0.226 224 D C 0.822 177.174 176.300 0.087 0.000 1.196 224 D CA 0.047 54.095 54.000 0.080 0.000 0.979 224 D CB 0.203 41.066 40.800 0.104 0.000 1.059 224 D HN 0.130 nan 8.370 nan 0.000 0.515 225 L N 2.652 123.917 121.223 0.070 0.000 2.191 225 L HA -0.143 4.199 4.340 0.002 0.000 0.212 225 L C 1.798 178.703 176.870 0.058 0.000 1.103 225 L CA 0.700 55.583 54.840 0.072 0.000 0.769 225 L CB -0.363 41.736 42.059 0.066 0.000 0.908 225 L HN 0.372 nan 8.230 nan 0.000 0.438 226 N N -1.277 117.444 118.700 0.035 0.000 2.279 226 N HA -0.074 4.667 4.740 0.002 0.000 0.226 226 N C -0.155 175.308 175.510 -0.079 0.000 1.126 226 N CA -0.194 52.852 53.050 -0.006 0.000 0.846 226 N CB -0.141 38.338 38.487 -0.014 0.000 1.050 226 N HN 0.381 nan 8.380 nan 0.000 0.502 227 H N 0.284 119.257 119.070 -0.163 0.000 2.476 227 H HA 0.436 4.993 4.556 0.002 0.000 0.328 227 H C -0.945 174.096 175.328 -0.477 0.000 1.073 227 H CA -0.711 55.131 56.048 -0.342 0.000 1.229 227 H CB 1.538 31.083 29.762 -0.362 0.000 1.432 227 H HN 0.039 nan 8.280 nan 0.000 0.477 228 L N 6.238 127.190 121.223 -0.452 0.000 2.282 228 L HA 0.321 4.663 4.340 0.002 0.000 0.288 228 L C -1.375 175.110 176.870 -0.642 0.000 1.033 228 L CA -0.780 53.701 54.840 -0.598 0.000 0.807 228 L CB 0.340 41.983 42.059 -0.694 0.000 1.209 228 L HN 0.752 nan 8.230 nan 0.000 0.423 229 Y N 5.438 125.493 120.300 -0.409 0.000 2.328 229 Y HA 0.483 5.035 4.550 0.002 0.000 0.336 229 Y C -0.030 175.683 175.900 -0.312 0.000 0.960 229 Y CA -0.568 57.354 58.100 -0.295 0.000 1.134 229 Y CB 1.577 39.911 38.460 -0.209 0.000 1.166 229 Y HN 0.342 nan 8.280 nan 0.000 0.464 230 I N 3.962 124.481 120.570 -0.085 0.000 2.410 230 I HA 0.283 4.455 4.170 0.002 0.000 0.286 230 I C -0.633 175.504 176.117 0.033 0.000 1.009 230 I CA -0.699 60.602 61.300 0.001 0.000 1.111 230 I CB 1.384 39.406 38.000 0.038 0.000 1.262 230 I HN 0.527 nan 8.210 nan 0.000 0.443 231 N N 6.786 125.498 118.700 0.021 0.000 2.518 231 N HA 0.369 5.111 4.740 0.002 0.000 0.254 231 N C -1.299 174.219 175.510 0.015 0.000 0.979 231 N CA -0.426 52.648 53.050 0.041 0.000 0.930 231 N CB 0.877 39.367 38.487 0.005 0.000 1.152 231 N HN 0.239 nan 8.380 nan 0.000 0.505 232 F N 1.175 121.159 119.950 0.056 0.000 2.421 232 F HA 0.162 4.690 4.527 0.002 0.000 0.358 232 F C 2.033 177.833 175.800 0.000 0.000 1.115 232 F CA -0.282 57.752 58.000 0.057 0.000 1.160 232 F CB 1.204 40.255 39.000 0.084 0.000 1.123 232 F HN 0.401 nan 8.300 nan 0.000 0.508 233 T N -2.089 112.538 114.554 0.121 0.000 3.081 233 T HA 0.055 4.406 4.350 0.002 0.000 0.250 233 T C 0.697 175.428 174.700 0.051 0.000 1.100 233 T CA 0.016 62.149 62.100 0.054 0.000 1.038 233 T CB -0.396 68.491 68.868 0.033 0.000 0.962 233 T HN 0.421 nan 8.240 nan 0.000 0.516 234 S N 1.631 117.371 115.700 0.067 0.000 2.576 234 S HA 0.574 5.046 4.470 0.002 0.000 0.276 234 S C -0.602 173.981 174.600 -0.028 0.000 1.339 234 S CA -0.927 57.268 58.200 -0.009 0.000 1.039 234 S CB 1.095 64.120 63.200 -0.291 0.000 0.902 234 S HN 0.335 nan 8.310 nan 0.000 0.516 235 L N 2.215 123.460 121.223 0.037 0.000 2.436 235 L HA 0.531 4.872 4.340 0.002 0.000 0.268 235 L C 0.059 177.037 176.870 0.179 0.000 0.974 235 L CA -0.198 54.657 54.840 0.026 0.000 0.826 235 L CB 2.135 44.081 42.059 -0.188 0.000 1.291 235 L HN 1.010 nan 8.230 nan 0.000 0.406 236 S N 2.348 118.177 115.700 0.214 0.000 2.579 236 S HA 0.315 4.786 4.470 0.002 0.000 0.275 236 S C 0.412 175.195 174.600 0.306 0.000 1.345 236 S CA -0.224 58.154 58.200 0.297 0.000 1.031 236 S CB 0.824 64.246 63.200 0.371 0.000 0.892 236 S HN 0.838 nan 8.310 nan 0.000 0.529 237 S N 1.282 117.135 115.700 0.255 0.000 2.563 237 S HA 0.354 4.826 4.470 0.002 0.000 0.284 237 S C 1.263 175.855 174.600 -0.014 0.000 1.331 237 S CA -0.050 58.198 58.200 0.081 0.000 1.047 237 S CB -0.017 63.150 63.200 -0.056 0.000 0.859 237 S HN 1.041 nan 8.310 nan 0.000 0.514 238 G N 1.024 109.698 108.800 -0.210 0.000 3.126 238 G HA2 0.440 4.402 3.960 0.002 0.000 0.224 238 G HA3 0.440 4.402 3.960 0.002 0.000 0.224 238 G C 0.973 175.532 174.900 -0.568 0.000 1.142 238 G CA 0.282 45.240 45.100 -0.237 0.000 0.759 238 G HN 1.662 nan 8.290 nan 0.000 0.550 239 G N -0.496 107.641 108.800 -1.105 0.000 2.194 239 G HA2 -0.159 3.803 3.960 0.002 0.000 0.236 239 G HA3 -0.159 3.803 3.960 0.002 0.000 0.236 239 G C 0.528 174.820 174.900 -1.013 0.000 0.987 239 G CA 0.994 45.098 45.100 -1.660 0.000 0.635 239 G HN 1.449 nan 8.290 nan 0.000 0.520 240 T N -3.377 110.619 114.554 -0.930 0.000 2.888 240 T HA 0.834 5.185 4.350 0.002 0.000 0.288 240 T C 1.474 175.710 174.700 -0.773 0.000 1.063 240 T CA 0.587 62.147 62.100 -0.899 0.000 1.010 240 T CB 1.616 69.578 68.868 -1.510 0.000 1.214 240 T HN 1.363 nan 8.240 nan 0.000 0.533 241 A N 0.200 122.670 122.820 -0.583 0.000 1.968 241 A HA 0.096 4.417 4.320 0.002 0.000 0.217 241 A C 2.002 179.429 177.584 -0.262 0.000 1.169 241 A CA 1.149 52.997 52.037 -0.316 0.000 0.638 241 A CB -0.974 17.953 19.000 -0.122 0.000 0.812 241 A HN 0.938 nan 8.150 nan 0.000 0.446 242 W N 0.408 121.602 121.300 -0.175 0.000 2.800 242 W HA 0.080 4.741 4.660 0.002 0.000 0.249 242 W C 0.147 176.462 176.519 -0.340 0.000 1.294 242 W CA 0.605 57.827 57.345 -0.205 0.000 1.402 242 W CB -0.844 28.523 29.460 -0.155 0.000 1.126 242 W HN 0.595 nan 8.180 nan 0.000 0.652 243 N N 0.787 119.140 118.700 -0.577 0.000 2.451 243 N HA 0.041 4.782 4.740 0.002 0.000 0.271 243 N C -0.312 174.761 175.510 -0.728 0.000 1.410 243 N CA -0.132 52.458 53.050 -0.766 0.000 0.884 243 N CB -0.371 37.837 38.487 -0.464 0.000 1.332 243 N HN -0.056 nan 8.380 nan 0.000 0.498 244 S N -0.933 114.448 115.700 -0.531 0.000 2.645 244 S HA 0.473 4.944 4.470 0.002 0.000 0.266 244 S C -1.603 172.941 174.600 -0.094 0.000 1.258 244 S CA -0.970 57.063 58.200 -0.277 0.000 0.990 244 S CB 1.508 64.597 63.200 -0.186 0.000 0.967 244 S HN -0.138 nan 8.310 nan 0.000 0.556 245 P HA -0.080 nan 4.420 nan 0.000 0.218 245 P C 0.991 178.508 177.300 0.362 0.000 1.148 245 P CA 0.992 64.299 63.100 0.345 0.000 0.822 245 P CB -0.145 31.789 31.700 0.390 0.000 0.784 246 Y N -0.127 120.244 120.300 0.119 0.000 2.200 246 Y HA -0.155 4.396 4.550 0.002 0.000 0.290 246 Y C 2.687 178.479 175.900 -0.179 0.000 1.137 246 Y CA 1.836 59.791 58.100 -0.241 0.000 1.163 246 Y CB -0.763 37.406 38.460 -0.484 0.000 0.988 246 Y HN -0.113 nan 8.280 nan 0.000 0.518 247 S N -0.754 114.900 115.700 -0.076 0.000 2.356 247 S HA -0.227 4.244 4.470 0.002 0.000 0.223 247 S C 1.901 176.361 174.600 -0.233 0.000 1.032 247 S CA 1.703 59.782 58.200 -0.202 0.000 1.005 247 S CB -0.725 62.319 63.200 -0.260 0.000 0.867 247 S HN 0.571 nan 8.310 nan 0.000 0.449 248 Y N 1.783 122.049 120.300 -0.057 0.000 2.145 248 Y HA 0.049 4.601 4.550 0.003 0.000 0.286 248 Y C 2.839 178.697 175.900 -0.070 0.000 1.145 248 Y CA 0.476 58.588 58.100 0.019 0.000 1.148 248 Y CB -1.328 37.209 38.460 0.127 0.000 0.981 248 Y HN 0.360 nan 8.280 nan 0.000 0.507 249 A N -0.021 122.817 122.820 0.031 0.000 1.908 249 A HA -0.233 4.089 4.320 0.002 0.000 0.218 249 A C 2.470 179.648 177.584 -0.677 0.000 1.181 249 A CA 2.250 54.212 52.037 -0.124 0.000 0.627 249 A CB -1.217 17.852 19.000 0.115 0.000 0.818 249 A HN 0.512 nan 8.150 nan 0.000 0.445 250 S N 0.181 115.209 115.700 -1.119 0.000 2.440 250 S HA -0.159 4.313 4.470 0.002 0.000 0.238 250 S C 1.848 175.792 174.600 -1.094 0.000 1.010 250 S CA 1.890 58.947 58.200 -1.905 0.000 0.972 250 S CB -0.592 61.876 63.200 -1.219 0.000 0.774 250 S HN 0.900 nan 8.310 nan 0.000 0.501 251 S N 1.113 116.507 115.700 -0.510 0.000 2.506 251 S HA 0.309 4.780 4.470 0.002 0.000 0.230 251 S C 1.788 176.337 174.600 -0.085 0.000 1.066 251 S CA 0.149 58.212 58.200 -0.228 0.000 0.940 251 S CB -0.770 62.383 63.200 -0.078 0.000 0.818 251 S HN 0.454 nan 8.310 nan 0.000 0.518 252 I N 2.926 123.487 120.570 -0.016 0.000 2.226 252 I HA -0.174 3.997 4.170 0.002 0.000 0.245 252 I C 2.253 178.347 176.117 -0.038 0.000 1.100 252 I CA 1.177 62.472 61.300 -0.008 0.000 1.374 252 I CB -0.598 37.401 38.000 -0.001 0.000 1.057 252 I HN 0.265 nan 8.210 nan 0.000 0.413 253 N N 0.921 119.588 118.700 -0.054 0.000 2.043 253 N HA -0.147 4.594 4.740 0.002 0.000 0.193 253 N C -0.743 174.782 175.510 0.026 0.000 1.037 253 N CA 1.633 54.702 53.050 0.032 0.000 0.851 253 N CB -1.858 36.730 38.487 0.167 0.000 1.027 253 N HN 0.254 nan 8.380 nan 0.000 0.422 254 P HA -0.074 nan 4.420 nan 0.000 0.217 254 P C 1.332 178.629 177.300 -0.005 0.000 1.151 254 P CA 1.151 64.263 63.100 0.021 0.000 0.828 254 P CB 0.071 31.776 31.700 0.009 0.000 0.788 255 E N 0.133 120.321 120.200 -0.020 0.000 2.031 255 E HA -0.169 4.182 4.350 0.002 0.000 0.193 255 E C 1.899 178.484 176.600 -0.025 0.000 0.994 255 E CA 1.434 57.825 56.400 -0.016 0.000 0.800 255 E CB -1.050 28.645 29.700 -0.008 0.000 0.752 255 E HN -0.014 nan 8.360 nan 0.000 0.447 256 I N 0.999 121.551 120.570 -0.030 0.000 2.252 256 I HA -0.138 4.034 4.170 0.002 0.000 0.245 256 I C 2.413 178.508 176.117 -0.035 0.000 1.102 256 I CA 1.289 62.566 61.300 -0.037 0.000 1.385 256 I CB -1.735 36.243 38.000 -0.037 0.000 1.064 256 I HN 0.231 nan 8.210 nan 0.000 0.414 257 A N 0.944 123.746 122.820 -0.029 0.000 1.940 257 A HA -0.268 4.053 4.320 0.002 0.000 0.219 257 A C 2.235 179.797 177.584 -0.037 0.000 1.176 257 A CA 2.092 54.104 52.037 -0.042 0.000 0.631 257 A CB -1.050 17.925 19.000 -0.042 0.000 0.814 257 A HN 0.541 nan 8.150 nan 0.000 0.446 258 N N -0.534 118.150 118.700 -0.025 0.000 2.188 258 N HA -0.173 4.568 4.740 0.002 0.000 0.184 258 N C 0.951 176.445 175.510 -0.027 0.000 1.018 258 N CA 1.378 54.415 53.050 -0.021 0.000 0.858 258 N CB -0.184 38.295 38.487 -0.013 0.000 0.989 258 N HN 0.398 nan 8.380 nan 0.000 0.426 259 D N 1.134 121.515 120.400 -0.032 0.000 2.104 259 D HA -0.139 4.503 4.640 0.002 0.000 0.194 259 D C 2.071 178.347 176.300 -0.039 0.000 0.994 259 D CA 0.879 54.857 54.000 -0.037 0.000 0.830 259 D CB -0.257 40.516 40.800 -0.045 0.000 0.959 259 D HN 0.410 nan 8.370 nan 0.000 0.452 260 I N 0.815 121.359 120.570 -0.044 0.000 2.179 260 I HA -0.245 3.926 4.170 0.002 0.000 0.242 260 I C 2.528 178.622 176.117 -0.038 0.000 1.088 260 I CA 0.988 62.261 61.300 -0.045 0.000 1.357 260 I CB -0.251 37.717 38.000 -0.054 0.000 1.051 260 I HN -0.049 nan 8.210 nan 0.000 0.409 261 K N 0.668 121.047 120.400 -0.036 0.000 2.009 261 K HA -0.247 4.075 4.320 0.002 0.000 0.210 261 K C 2.295 178.882 176.600 -0.022 0.000 1.049 261 K CA 1.580 57.850 56.287 -0.028 0.000 0.929 261 K CB 0.016 32.501 32.500 -0.024 0.000 0.714 261 K HN 0.230 nan 8.250 nan 0.000 0.440 262 Q N 0.602 120.389 119.800 -0.021 0.000 2.119 262 Q HA -0.127 4.215 4.340 0.002 0.000 0.201 262 Q C 1.909 177.897 176.000 -0.020 0.000 0.972 262 Q CA 1.491 57.283 55.803 -0.018 0.000 0.847 262 Q CB -0.054 28.673 28.738 -0.018 0.000 0.903 262 Q HN 0.382 nan 8.270 nan 0.000 0.433 263 K N 0.505 120.890 120.400 -0.026 0.000 2.167 263 K HA -0.016 4.306 4.320 0.002 0.000 0.203 263 K C 0.549 177.134 176.600 -0.024 0.000 1.052 263 K CA 0.080 56.350 56.287 -0.027 0.000 0.956 263 K CB 0.083 32.562 32.500 -0.036 0.000 0.735 263 K HN 0.115 nan 8.250 nan 0.000 0.451 264 N N 1.459 120.145 118.700 -0.024 0.000 2.696 264 N HA -0.099 4.643 4.740 0.002 0.000 0.256 264 N C -2.568 172.931 175.510 -0.018 0.000 1.031 264 N CA 0.309 53.348 53.050 -0.019 0.000 0.730 264 N CB -0.323 38.157 38.487 -0.012 0.000 0.894 264 N HN 0.197 nan 8.380 nan 0.000 0.544 265 P HA 0.180 nan 4.420 nan 0.000 0.277 265 P C 0.784 178.076 177.300 -0.013 0.000 1.271 265 P CA 0.007 63.092 63.100 -0.025 0.000 0.795 265 P CB 0.412 32.087 31.700 -0.041 0.000 1.101 266 T N -3.454 111.095 114.554 -0.008 0.000 3.069 266 T HA 0.244 4.595 4.350 0.002 0.000 0.252 266 T C 0.633 175.345 174.700 0.020 0.000 1.053 266 T CA -0.206 61.901 62.100 0.011 0.000 0.964 266 T CB 0.048 68.926 68.868 0.017 0.000 1.005 266 T HN 0.557 nan 8.240 nan 0.000 0.532 267 R N 0.408 120.908 120.500 0.000 0.000 2.563 267 R HA 0.449 4.790 4.340 0.002 0.000 0.262 267 R C -0.434 175.845 176.300 -0.035 0.000 1.128 267 R CA -0.342 55.763 56.100 0.008 0.000 0.969 267 R CB 1.605 31.917 30.300 0.020 0.000 1.251 267 R HN 0.072 nan 8.270 nan 0.000 0.442 268 V N 0.756 120.661 119.914 -0.014 0.000 3.398 268 V HA 0.668 4.790 4.120 0.002 0.000 0.298 268 V C 0.713 176.797 176.094 -0.017 0.000 1.496 268 V CA 0.617 62.887 62.300 -0.050 0.000 1.044 268 V CB 0.037 31.835 31.823 -0.043 0.000 0.880 268 V HN 1.184 nan 8.190 nan 0.000 0.443 269 G N 0.214 109.060 108.800 0.077 0.000 2.660 269 G HA2 -0.212 3.749 3.960 0.002 0.000 0.215 269 G HA3 -0.212 3.749 3.960 0.002 0.000 0.215 269 G C -0.964 174.150 174.900 0.356 0.000 1.345 269 G CA -0.145 45.064 45.100 0.182 0.000 0.877 269 G HN 0.572 nan 8.290 nan 0.000 0.549 270 W N 0.643 121.960 121.300 0.029 0.000 2.360 270 W HA 0.536 5.197 4.660 0.003 0.000 0.344 270 W C 0.336 176.807 176.519 -0.079 0.000 1.025 270 W CA -1.114 56.225 57.345 -0.010 0.000 1.480 270 W CB 0.587 30.042 29.460 -0.008 0.000 1.350 270 W HN 0.418 nan 8.180 nan 0.000 0.382 271 V N 6.801 126.776 119.914 0.102 0.000 2.339 271 V HA 0.166 4.287 4.120 0.002 0.000 0.261 271 V C 0.353 176.406 176.094 -0.069 0.000 1.058 271 V CA -0.637 61.661 62.300 -0.003 0.000 0.897 271 V CB 0.102 31.922 31.823 -0.004 0.000 1.052 271 V HN 0.093 nan 8.190 nan 0.000 0.480 272 I N 6.159 126.616 120.570 -0.187 0.000 2.301 272 I HA 0.371 4.543 4.170 0.002 0.000 0.292 272 I C 0.355 176.427 176.117 -0.075 0.000 1.046 272 I CA -0.042 61.113 61.300 -0.242 0.000 1.282 272 I CB 0.845 38.439 38.000 -0.678 0.000 1.409 272 I HN 0.809 nan 8.210 nan 0.000 0.484 273 Q N 4.606 124.417 119.800 0.018 0.000 2.416 273 Q HA 0.603 4.945 4.340 0.002 0.000 0.279 273 Q C -1.329 174.771 176.000 0.166 0.000 1.101 273 Q CA -0.965 54.901 55.803 0.104 0.000 0.830 273 Q CB 2.392 31.200 28.738 0.116 0.000 1.402 273 Q HN 0.373 nan 8.270 nan 0.000 0.445 274 D N -0.015 120.511 120.400 0.211 0.000 2.277 274 D HA 0.225 4.867 4.640 0.002 0.000 0.250 274 D C -0.839 175.644 176.300 0.305 0.000 1.032 274 D CA -0.111 54.025 54.000 0.226 0.000 0.947 274 D CB 0.389 41.377 40.800 0.313 0.000 1.159 274 D HN 0.603 nan 8.370 nan 0.000 0.460 275 Y N -0.232 120.217 120.300 0.249 0.000 2.982 275 Y HA -0.254 4.297 4.550 0.003 0.000 0.192 275 Y C 0.726 176.775 175.900 0.248 0.000 1.397 275 Y CA -0.074 58.187 58.100 0.268 0.000 0.844 275 Y CB -1.130 37.572 38.460 0.403 0.000 1.290 275 Y HN 0.318 nan 8.280 nan 0.000 0.408 276 I N 3.124 123.829 120.570 0.224 0.000 2.517 276 I HA 0.154 4.326 4.170 0.002 0.000 0.285 276 I C 0.243 176.472 176.117 0.187 0.000 1.106 276 I CA 0.141 61.526 61.300 0.143 0.000 1.402 276 I CB 0.121 38.057 38.000 -0.106 0.000 1.399 276 I HN 0.653 nan 8.210 nan 0.000 0.535 277 N N 4.315 123.157 118.700 0.236 0.000 3.378 277 N HA 0.231 4.972 4.740 0.002 0.000 0.294 277 N C -1.313 174.338 175.510 0.235 0.000 1.544 277 N CA -0.783 52.389 53.050 0.203 0.000 0.872 277 N CB 0.631 39.180 38.487 0.102 0.000 1.670 277 N HN 0.440 nan 8.380 nan 0.000 0.551 278 E N -1.112 119.178 120.200 0.150 0.000 2.685 278 E HA 0.177 4.528 4.350 0.002 0.000 0.208 278 E C 0.222 176.807 176.600 -0.025 0.000 0.996 278 E CA -0.135 56.352 56.400 0.146 0.000 1.054 278 E CB 0.549 30.404 29.700 0.258 0.000 1.075 278 E HN 0.505 nan 8.360 nan 0.000 0.460 279 K N 0.418 120.648 120.400 -0.283 0.000 2.137 279 K HA 0.004 4.325 4.320 0.002 0.000 0.202 279 K C 0.037 176.405 176.600 -0.387 0.000 1.052 279 K CA 0.738 56.731 56.287 -0.490 0.000 0.961 279 K CB 0.487 32.390 32.500 -0.994 0.000 0.741 279 K HN 0.027 nan 8.250 nan 0.000 0.452 280 W N 0.812 122.153 121.300 0.069 0.000 2.529 280 W HA 0.387 5.049 4.660 0.002 0.000 0.321 280 W C -0.343 176.183 176.519 0.011 0.000 1.047 280 W CA -1.125 56.237 57.345 0.029 0.000 1.216 280 W CB 0.998 30.461 29.460 0.004 0.000 1.357 280 W HN -0.128 nan 8.180 nan 0.000 0.489 281 S N 3.044 118.868 115.700 0.207 0.000 2.503 281 S HA 0.703 5.175 4.470 0.002 0.000 0.301 281 S C -2.226 172.423 174.600 0.081 0.000 1.087 281 S CA -1.240 57.022 58.200 0.104 0.000 1.042 281 S CB 1.151 64.396 63.200 0.075 0.000 1.043 281 S HN 0.119 nan 8.310 nan 0.000 0.489 282 P HA 0.283 nan 4.420 nan 0.000 0.272 282 P C -1.046 176.235 177.300 -0.031 0.000 1.240 282 P CA -0.470 62.629 63.100 -0.002 0.000 0.791 282 P CB 0.322 32.009 31.700 -0.021 0.000 0.978 283 L N 2.272 123.415 121.223 -0.133 0.000 2.278 283 L HA 0.101 4.442 4.340 0.002 0.000 0.287 283 L C 1.643 178.279 176.870 -0.390 0.000 1.072 283 L CA -0.520 54.121 54.840 -0.331 0.000 0.819 283 L CB 0.650 42.329 42.059 -0.633 0.000 1.176 283 L HN 0.415 nan 8.230 nan 0.000 0.435 284 L N 5.392 126.473 121.223 -0.237 0.000 1.971 284 L HA -0.261 4.080 4.340 0.002 0.000 0.215 284 L C 2.345 179.097 176.870 -0.198 0.000 1.072 284 L CA 2.232 56.990 54.840 -0.137 0.000 0.758 284 L CB -0.664 41.402 42.059 0.012 0.000 0.889 284 L HN 0.671 nan 8.230 nan 0.000 0.433 285 Y N -1.167 119.048 120.300 -0.141 0.000 2.256 285 Y HA -0.232 4.319 4.550 0.002 0.000 0.288 285 Y C 2.569 178.269 175.900 -0.333 0.000 1.155 285 Y CA 1.517 59.471 58.100 -0.243 0.000 1.203 285 Y CB -1.358 36.935 38.460 -0.277 0.000 0.980 285 Y HN 0.440 nan 8.280 nan 0.000 0.530 286 Q N 0.502 119.904 119.800 -0.663 0.000 2.046 286 Q HA -0.176 4.165 4.340 0.002 0.000 0.200 286 Q C 1.901 177.764 176.000 -0.228 0.000 0.975 286 Q CA 1.643 57.197 55.803 -0.414 0.000 0.836 286 Q CB 0.034 28.547 28.738 -0.375 0.000 0.896 286 Q HN 0.492 nan 8.270 nan 0.000 0.428 287 E N -0.110 119.963 120.200 -0.213 0.000 2.150 287 E HA -0.122 4.229 4.350 0.002 0.000 0.193 287 E C 2.120 178.641 176.600 -0.131 0.000 0.985 287 E CA 0.804 57.125 56.400 -0.132 0.000 0.814 287 E CB -0.152 29.485 29.700 -0.107 0.000 0.752 287 E HN 0.237 nan 8.360 nan 0.000 0.466 288 V N 1.512 121.330 119.914 -0.160 0.000 2.343 288 V HA -0.225 3.897 4.120 0.002 0.000 0.247 288 V C 2.380 178.336 176.094 -0.231 0.000 1.051 288 V CA 1.352 63.560 62.300 -0.153 0.000 1.036 288 V CB -0.409 31.331 31.823 -0.138 0.000 0.654 288 V HN 0.191 nan 8.190 nan 0.000 0.451 289 I N -0.428 119.920 120.570 -0.369 0.000 2.226 289 I HA -0.235 3.937 4.170 0.002 0.000 0.245 289 I C 2.657 178.632 176.117 -0.237 0.000 1.100 289 I CA 1.532 62.493 61.300 -0.565 0.000 1.374 289 I CB -0.415 37.139 38.000 -0.744 0.000 1.057 289 I HN 0.184 nan 8.210 nan 0.000 0.413 290 R N 0.766 121.187 120.500 -0.131 0.000 2.241 290 R HA -0.061 4.280 4.340 0.002 0.000 0.224 290 R C 2.054 178.341 176.300 -0.021 0.000 1.101 290 R CA 1.013 57.089 56.100 -0.039 0.000 0.995 290 R CB -0.300 29.986 30.300 -0.024 0.000 0.870 290 R HN 0.336 nan 8.270 nan 0.000 0.463 291 A N 0.854 123.648 122.820 -0.042 0.000 2.239 291 A HA -0.021 4.301 4.320 0.002 0.000 0.209 291 A C 0.979 178.578 177.584 0.024 0.000 1.171 291 A CA 0.598 52.628 52.037 -0.013 0.000 0.768 291 A CB -0.098 18.887 19.000 -0.024 0.000 0.790 291 A HN 0.229 nan 8.150 nan 0.000 0.478 292 N N 0.381 119.108 118.700 0.044 0.000 2.280 292 N HA -0.035 4.706 4.740 0.002 0.000 0.192 292 N C 1.350 176.920 175.510 0.100 0.000 1.109 292 N CA 0.696 53.809 53.050 0.105 0.000 0.855 292 N CB 0.159 38.760 38.487 0.190 0.000 0.974 292 N HN 0.795 nan 8.380 nan 0.000 0.482 293 K N 0.807 121.249 120.400 0.069 0.000 2.113 293 K HA -0.147 4.174 4.320 0.002 0.000 0.208 293 K C 1.856 178.492 176.600 0.059 0.000 1.047 293 K CA 1.889 58.214 56.287 0.063 0.000 0.928 293 K CB -0.370 32.155 32.500 0.042 0.000 0.716 293 K HN 0.050 nan 8.250 nan 0.000 0.446 294 S N 1.163 116.896 115.700 0.054 0.000 2.481 294 S HA 0.006 4.478 4.470 0.002 0.000 0.231 294 S C 1.941 176.577 174.600 0.059 0.000 0.996 294 S CA 0.452 58.681 58.200 0.049 0.000 0.942 294 S CB -0.457 62.768 63.200 0.041 0.000 0.768 294 S HN 0.344 nan 8.310 nan 0.000 0.520 295 L N 0.614 121.883 121.223 0.078 0.000 2.313 295 L HA 0.233 4.574 4.340 0.002 0.000 0.214 295 L C 1.235 178.152 176.870 0.079 0.000 1.119 295 L CA 0.323 55.215 54.840 0.086 0.000 0.809 295 L CB -0.562 41.566 42.059 0.115 0.000 0.933 295 L HN 0.327 nan 8.230 nan 0.000 0.449 296 I N 0.000 120.616 120.570 0.077 0.000 2.984 296 I HA 0.000 4.171 4.170 0.002 0.000 0.288 296 I CA 0.000 61.340 61.300 0.067 0.000 1.566 296 I CB 0.000 38.041 38.000 0.068 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494