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 2z0p_1_C DATA FIRST_RESID 2 DATA SEQUENCE AAVILESIFL KRSQQKXXXX XLNFKKRLFL LTVHKLSYYE YDFERGRRGS DATA SEQUENCE KKGSIDVEKI TCVETVVPEK NPPPERQIXX XXXXXXXMEQ ISIIERFPYP DATA SEQUENCE FQVVYDEGPL YVFSPTEELR KRWIHQLKNV IRYNSDLVQK YHPCFWIDGQ DATA SEQUENCE YLCCSQTAKN AMGCQILEN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.629 177.584 0.074 0.000 1.274 2 A CA 0.000 52.104 52.037 0.112 0.000 0.836 2 A CB 0.000 19.109 19.000 0.181 0.000 0.831 3 A N 0.216 123.068 122.820 0.054 0.000 2.491 3 A HA 0.499 4.819 4.320 -0.001 0.000 0.261 3 A C 0.114 177.712 177.584 0.024 0.000 1.101 3 A CA 0.100 52.156 52.037 0.031 0.000 0.772 3 A CB -0.601 18.409 19.000 0.017 0.000 1.043 3 A HN 1.564 nan 8.150 nan 0.000 0.501 4 V N 6.010 125.940 119.914 0.027 0.000 2.403 4 V HA -0.039 4.081 4.120 -0.001 0.000 0.265 4 V C 1.443 177.531 176.094 -0.010 0.000 1.034 4 V CA 0.380 62.696 62.300 0.027 0.000 1.036 4 V CB -0.130 31.720 31.823 0.044 0.000 1.032 4 V HN 0.876 nan 8.190 nan 0.000 0.478 5 I N 4.779 125.322 120.570 -0.044 0.000 2.286 5 I HA -0.014 4.156 4.170 -0.001 0.000 0.245 5 I C 0.535 176.558 176.117 -0.157 0.000 1.104 5 I CA 1.391 62.630 61.300 -0.101 0.000 1.397 5 I CB 0.116 38.033 38.000 -0.138 0.000 1.072 5 I HN 0.409 nan 8.210 nan 0.000 0.417 6 L N -0.235 120.873 121.223 -0.192 0.000 2.506 6 L HA 0.433 4.773 4.340 -0.001 0.000 0.257 6 L C -0.861 176.051 176.870 0.069 0.000 0.964 6 L CA -0.598 54.102 54.840 -0.233 0.000 0.836 6 L CB 2.711 44.265 42.059 -0.841 0.000 1.384 6 L HN -0.035 nan 8.230 nan 0.000 0.410 7 E N 1.599 121.960 120.200 0.268 0.000 2.278 7 E HA 0.716 5.065 4.350 -0.001 0.000 0.272 7 E C -1.873 174.933 176.600 0.344 0.000 0.890 7 E CA -0.245 56.384 56.400 0.383 0.000 0.770 7 E CB 2.266 32.085 29.700 0.199 0.000 1.212 7 E HN 0.617 nan 8.360 nan 0.000 0.415 8 S N 3.162 119.011 115.700 0.248 0.000 2.596 8 S HA 0.515 4.984 4.470 -0.001 0.000 0.270 8 S C -0.808 173.558 174.600 -0.390 0.000 1.155 8 S CA -0.707 57.365 58.200 -0.213 0.000 0.827 8 S CB 1.041 63.824 63.200 -0.695 0.000 1.130 8 S HN 0.519 nan 8.310 nan 0.000 0.467 9 I N 2.369 122.701 120.570 -0.397 0.000 2.321 9 I HA 0.475 4.645 4.170 -0.001 0.000 0.291 9 I C -1.306 174.675 176.117 -0.227 0.000 0.998 9 I CA -0.132 61.045 61.300 -0.205 0.000 1.227 9 I CB 0.527 38.459 38.000 -0.112 0.000 1.368 9 I HN 0.392 nan 8.210 nan 0.000 0.466 10 F N 5.676 125.576 119.950 -0.082 0.000 2.631 10 F HA 0.523 5.049 4.527 -0.001 0.000 0.328 10 F C -0.403 175.052 175.800 -0.576 0.000 1.067 10 F CA -1.092 56.717 58.000 -0.318 0.000 0.969 10 F CB 1.316 39.989 39.000 -0.545 0.000 1.332 10 F HN 0.121 nan 8.300 nan 0.000 0.490 11 L N 2.405 123.359 121.223 -0.448 0.000 2.282 11 L HA 0.439 4.779 4.340 -0.001 0.000 0.288 11 L C -0.500 176.436 176.870 0.110 0.000 1.033 11 L CA -0.373 54.258 54.840 -0.350 0.000 0.807 11 L CB 0.679 42.494 42.059 -0.407 0.000 1.209 11 L HN 0.536 nan 8.230 nan 0.000 0.423 12 K N 6.002 126.488 120.400 0.142 0.000 2.358 12 K HA 0.401 4.721 4.320 -0.001 0.000 0.260 12 K C -0.367 176.277 176.600 0.074 0.000 0.956 12 K CA -0.729 55.647 56.287 0.148 0.000 0.834 12 K CB 1.140 33.703 32.500 0.106 0.000 1.102 12 K HN 0.736 nan 8.250 nan 0.000 0.431 13 R N 1.716 122.246 120.500 0.049 0.000 2.726 13 R HA 0.084 4.423 4.340 -0.001 0.000 0.272 13 R C -0.355 175.817 176.300 -0.213 0.000 1.097 13 R CA -0.039 55.803 56.100 -0.430 0.000 1.198 13 R CB 0.952 31.059 30.300 -0.320 0.000 1.114 13 R HN 0.598 nan 8.270 nan 0.000 0.550 14 S N 0.392 115.933 115.700 -0.265 0.000 2.545 14 S HA 0.042 4.511 4.470 -0.001 0.000 0.275 14 S C 0.852 175.434 174.600 -0.030 0.000 1.299 14 S CA -0.357 57.779 58.200 -0.107 0.000 1.048 14 S CB 1.334 64.474 63.200 -0.100 0.000 0.938 14 S HN 0.658 nan 8.310 nan 0.000 0.496 15 Q N 2.368 122.165 119.800 -0.006 0.000 2.083 15 Q HA -0.020 4.320 4.340 -0.001 0.000 0.198 15 Q C 0.048 176.028 176.000 -0.034 0.000 0.969 15 Q CA 0.880 56.678 55.803 -0.009 0.000 0.838 15 Q CB -0.050 28.691 28.738 0.005 0.000 0.900 15 Q HN 0.879 nan 8.270 nan 0.000 0.436 16 Q N -0.601 119.191 119.800 -0.013 0.000 2.463 16 Q HA -0.101 4.239 4.340 -0.001 0.000 0.277 16 Q C -0.814 175.171 176.000 -0.025 0.000 0.966 16 Q CA 0.061 55.861 55.803 -0.005 0.000 1.025 16 Q CB -1.227 27.527 28.738 0.026 0.000 1.235 16 Q HN 0.203 nan 8.270 nan 0.000 0.582 24 N N -0.070 118.525 118.700 -0.174 0.000 2.432 24 N HA 0.794 5.534 4.740 -0.001 0.000 0.292 24 N C -1.011 174.344 175.510 -0.258 0.000 1.193 24 N CA -0.524 52.477 53.050 -0.083 0.000 0.878 24 N CB 1.164 39.658 38.487 0.011 0.000 1.252 24 N HN 0.215 nan 8.380 nan 0.000 0.520 25 F N -0.597 119.320 119.950 -0.054 0.000 2.509 25 F HA 0.652 5.178 4.527 -0.000 0.000 0.334 25 F C 0.519 176.294 175.800 -0.041 0.000 1.060 25 F CA -0.554 57.406 58.000 -0.067 0.000 0.997 25 F CB 1.325 40.234 39.000 -0.152 0.000 1.271 25 F HN 0.189 nan 8.300 nan 0.000 0.488 26 K N 0.532 121.020 120.400 0.147 0.000 2.568 26 K HA 0.276 4.596 4.320 -0.001 0.000 0.273 26 K C -1.532 175.095 176.600 0.045 0.000 0.951 26 K CA -0.936 55.404 56.287 0.088 0.000 0.854 26 K CB 2.675 35.227 32.500 0.087 0.000 1.424 26 K HN 0.535 nan 8.250 nan 0.000 0.427 27 K N 2.507 122.927 120.400 0.033 0.000 2.227 27 K HA 0.398 4.718 4.320 -0.001 0.000 0.280 27 K C -0.159 176.519 176.600 0.131 0.000 1.041 27 K CA -0.745 55.539 56.287 -0.005 0.000 0.905 27 K CB 0.969 33.476 32.500 0.013 0.000 1.068 27 K HN 0.250 nan 8.250 nan 0.000 0.470 28 R N 1.929 122.554 120.500 0.207 0.000 2.771 28 R HA 0.373 4.712 4.340 -0.001 0.000 0.274 28 R C -1.064 175.447 176.300 0.352 0.000 0.987 28 R CA -1.234 55.038 56.100 0.287 0.000 0.908 28 R CB 1.130 31.587 30.300 0.261 0.000 1.213 28 R HN 0.428 nan 8.270 nan 0.000 0.468 29 L N 1.882 123.305 121.223 0.333 0.000 2.265 29 L HA 0.462 4.802 4.340 -0.001 0.000 0.288 29 L C -1.199 175.922 176.870 0.418 0.000 1.058 29 L CA 0.113 55.146 54.840 0.323 0.000 0.809 29 L CB 0.103 42.353 42.059 0.319 0.000 1.179 29 L HN 0.335 nan 8.230 nan 0.000 0.429 30 F N 5.441 125.529 119.950 0.230 0.000 2.422 30 F HA 0.620 5.147 4.527 0.000 0.000 0.333 30 F C -0.180 175.932 175.800 0.521 0.000 1.095 30 F CA -0.476 57.747 58.000 0.371 0.000 1.038 30 F CB 1.472 40.606 39.000 0.223 0.000 1.156 30 F HN 0.268 nan 8.300 nan 0.000 0.483 31 L N 4.215 125.860 121.223 0.703 0.000 2.370 31 L HA 0.640 4.980 4.340 -0.001 0.000 0.266 31 L C -1.469 175.694 176.870 0.489 0.000 1.002 31 L CA -1.172 53.997 54.840 0.549 0.000 0.818 31 L CB 2.351 44.641 42.059 0.385 0.000 1.325 31 L HN 0.401 nan 8.230 nan 0.000 0.418 32 L N 2.230 123.617 121.223 0.273 0.000 2.406 32 L HA 0.677 5.016 4.340 -0.001 0.000 0.272 32 L C -0.037 176.858 176.870 0.043 0.000 0.980 32 L CA 0.249 55.169 54.840 0.133 0.000 0.831 32 L CB 1.960 43.968 42.059 -0.086 0.000 1.253 32 L HN 0.801 nan 8.230 nan 0.000 0.406 33 T N 0.578 115.169 114.554 0.062 0.000 2.841 33 T HA 0.444 4.794 4.350 -0.001 0.000 0.276 33 T C 1.002 175.671 174.700 -0.051 0.000 1.003 33 T CA -0.040 62.071 62.100 0.017 0.000 0.995 33 T CB 1.109 70.027 68.868 0.083 0.000 1.260 33 T HN 0.675 nan 8.240 nan 0.000 0.581 34 V N -1.134 118.674 119.914 -0.177 0.000 3.573 34 V HA 0.160 4.279 4.120 -0.001 0.000 0.270 34 V C 1.456 177.343 176.094 -0.344 0.000 1.221 34 V CA 0.843 62.981 62.300 -0.269 0.000 1.163 34 V CB -1.505 30.114 31.823 -0.340 0.000 0.847 34 V HN 0.862 nan 8.190 nan 0.000 0.468 35 H N 1.214 120.319 119.070 0.058 0.000 2.426 35 H HA 0.474 5.030 4.556 0.000 0.000 0.286 35 H C 0.201 175.560 175.328 0.052 0.000 0.990 35 H CA 0.354 56.435 56.048 0.054 0.000 1.237 35 H CB 0.736 30.524 29.762 0.044 0.000 1.466 35 H HN 0.476 nan 8.280 nan 0.000 0.525 36 K N 0.941 121.446 120.400 0.175 0.000 2.498 36 K HA 0.388 4.708 4.320 -0.001 0.000 0.254 36 K C -1.516 175.167 176.600 0.139 0.000 0.933 36 K CA -0.884 55.479 56.287 0.127 0.000 0.806 36 K CB 3.120 35.686 32.500 0.109 0.000 1.301 36 K HN -0.136 nan 8.250 nan 0.000 0.432 37 L N 2.130 123.434 121.223 0.135 0.000 2.294 37 L HA 0.449 4.789 4.340 -0.001 0.000 0.283 37 L C -0.996 175.977 176.870 0.172 0.000 1.015 37 L CA 0.241 55.216 54.840 0.225 0.000 0.831 37 L CB 1.047 43.258 42.059 0.255 0.000 1.217 37 L HN 0.767 nan 8.230 nan 0.000 0.420 38 S N 3.330 119.134 115.700 0.174 0.000 2.634 38 S HA 0.840 5.310 4.470 -0.001 0.000 0.296 38 S C -1.063 173.463 174.600 -0.123 0.000 1.104 38 S CA -0.684 57.467 58.200 -0.082 0.000 0.920 38 S CB 1.609 64.664 63.200 -0.241 0.000 1.111 38 S HN 0.550 nan 8.310 nan 0.000 0.493 39 Y N -1.310 118.612 120.300 -0.630 0.000 2.457 39 Y HA 0.842 5.392 4.550 0.000 0.000 0.343 39 Y C -1.745 173.825 175.900 -0.549 0.000 0.994 39 Y CA -1.551 56.114 58.100 -0.725 0.000 1.031 39 Y CB 0.452 38.023 38.460 -1.481 0.000 1.246 39 Y HN 0.670 nan 8.280 nan 0.000 0.449 40 Y N 0.036 120.302 120.300 -0.057 0.000 2.630 40 Y HA 0.446 4.996 4.550 -0.001 0.000 0.337 40 Y C -0.044 175.909 175.900 0.088 0.000 1.051 40 Y CA -1.962 56.131 58.100 -0.012 0.000 1.121 40 Y CB 1.428 39.898 38.460 0.018 0.000 1.299 40 Y HN 0.758 nan 8.280 nan 0.000 0.498 41 E N 0.732 121.083 120.200 0.251 0.000 2.313 41 E HA 0.121 4.470 4.350 -0.001 0.000 0.276 41 E C -1.669 175.082 176.600 0.251 0.000 1.031 41 E CA -0.462 56.066 56.400 0.213 0.000 0.857 41 E CB 0.573 30.355 29.700 0.137 0.000 1.040 41 E HN 0.606 nan 8.360 nan 0.000 0.408 42 Y N 3.771 124.154 120.300 0.140 0.000 2.316 42 Y HA 0.134 4.684 4.550 -0.001 0.000 0.331 42 Y C -0.364 175.617 175.900 0.135 0.000 1.083 42 Y CA -0.619 57.562 58.100 0.136 0.000 1.206 42 Y CB 1.127 39.679 38.460 0.154 0.000 1.195 42 Y HN 0.485 nan 8.280 nan 0.000 0.497 43 D N 6.418 126.463 120.400 -0.592 0.000 2.479 43 D HA -0.018 4.622 4.640 -0.001 0.000 0.218 43 D C 0.610 176.573 176.300 -0.563 0.000 1.131 43 D CA -0.020 53.742 54.000 -0.396 0.000 0.916 43 D CB -0.012 40.623 40.800 -0.275 0.000 1.022 43 D HN 0.641 nan 8.370 nan 0.000 0.515 44 F N 3.880 123.628 119.950 -0.336 0.000 2.051 44 F HA -0.197 4.330 4.527 -0.001 0.000 0.296 44 F C 1.921 177.681 175.800 -0.067 0.000 1.122 44 F CA 1.429 59.370 58.000 -0.097 0.000 1.201 44 F CB 0.217 39.277 39.000 0.101 0.000 0.978 44 F HN 0.299 nan 8.300 nan 0.000 0.472 45 E N 0.516 120.646 120.200 -0.117 0.000 2.035 45 E HA -0.278 4.072 4.350 -0.001 0.000 0.204 45 E C 2.339 178.794 176.600 -0.242 0.000 1.025 45 E CA 1.868 58.155 56.400 -0.188 0.000 0.835 45 E CB -0.745 28.932 29.700 -0.039 0.000 0.764 45 E HN 0.454 nan 8.360 nan 0.000 0.457 46 R N -0.335 120.051 120.500 -0.188 0.000 2.307 46 R HA 0.047 4.386 4.340 -0.001 0.000 0.199 46 R C 0.721 176.908 176.300 -0.188 0.000 1.000 46 R CA 0.535 56.537 56.100 -0.163 0.000 1.023 46 R CB -0.056 30.172 30.300 -0.121 0.000 0.908 46 R HN 0.303 nan 8.270 nan 0.000 0.473 47 G N 2.382 111.020 108.800 -0.270 0.000 2.359 47 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.298 47 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.298 47 G C -0.366 174.468 174.900 -0.110 0.000 1.030 47 G CA 0.838 45.827 45.100 -0.184 0.000 1.149 47 G HN 0.509 nan 8.290 nan 0.000 0.512 48 R N -1.736 118.605 120.500 -0.264 0.000 2.741 48 R HA 0.602 4.941 4.340 -0.001 0.000 0.276 48 R C -0.068 176.117 176.300 -0.191 0.000 1.028 48 R CA -1.156 54.874 56.100 -0.115 0.000 0.865 48 R CB 0.840 31.089 30.300 -0.084 0.000 1.268 48 R HN 0.234 nan 8.270 nan 0.000 0.475 49 R N 0.536 121.007 120.500 -0.048 0.000 2.585 49 R HA 0.096 4.436 4.340 -0.001 0.000 0.275 49 R C 0.002 176.257 176.300 -0.074 0.000 1.018 49 R CA 1.288 57.355 56.100 -0.055 0.000 1.072 49 R CB 0.607 30.781 30.300 -0.210 0.000 0.953 49 R HN 0.758 nan 8.270 nan 0.000 0.419 50 G N 1.924 110.724 108.800 -0.001 0.000 3.348 50 G HA2 0.065 4.024 3.960 -0.001 0.000 0.180 50 G HA3 0.065 4.024 3.960 -0.001 0.000 0.180 50 G C -0.631 174.322 174.900 0.088 0.000 1.915 50 G CA 0.100 45.212 45.100 0.020 0.000 0.937 50 G HN 0.711 nan 8.290 nan 0.000 0.564 51 S N -0.474 115.304 115.700 0.129 0.000 2.593 51 S HA 0.568 5.038 4.470 -0.001 0.000 0.297 51 S C -0.493 174.217 174.600 0.183 0.000 1.112 51 S CA -0.801 57.486 58.200 0.144 0.000 1.043 51 S CB 2.059 65.296 63.200 0.062 0.000 1.054 51 S HN 0.408 nan 8.310 nan 0.000 0.516 52 K N 1.017 121.474 120.400 0.096 0.000 2.355 52 K HA 0.222 4.541 4.320 -0.001 0.000 0.270 52 K C 0.200 176.617 176.600 -0.305 0.000 1.003 52 K CA -0.425 55.678 56.287 -0.305 0.000 0.957 52 K CB 0.330 32.625 32.500 -0.342 0.000 0.939 52 K HN 0.501 nan 8.250 nan 0.000 0.482 53 K N 0.546 120.627 120.400 -0.531 0.000 2.517 53 K HA 0.202 4.522 4.320 -0.001 0.000 0.210 53 K C 0.210 176.399 176.600 -0.684 0.000 1.166 53 K CA -0.085 55.959 56.287 -0.405 0.000 1.030 53 K CB 1.817 34.223 32.500 -0.156 0.000 0.974 53 K HN 0.899 nan 8.250 nan 0.000 0.585 54 G N 0.176 108.312 108.800 -1.108 0.000 2.361 54 G HA2 0.290 4.249 3.960 -0.001 0.000 0.299 54 G HA3 0.290 4.249 3.960 -0.001 0.000 0.299 54 G C -1.622 172.741 174.900 -0.896 0.000 1.544 54 G CA -0.349 44.145 45.100 -1.010 0.000 0.860 54 G HN -0.090 nan 8.290 nan 0.000 0.610 55 S N -0.932 114.535 115.700 -0.388 0.000 2.579 55 S HA 0.867 5.337 4.470 -0.001 0.000 0.272 55 S C -1.331 173.211 174.600 -0.097 0.000 1.141 55 S CA -0.691 57.377 58.200 -0.219 0.000 0.843 55 S CB 1.406 64.497 63.200 -0.182 0.000 1.122 55 S HN 0.822 nan 8.310 nan 0.000 0.468 56 I N 2.586 123.114 120.570 -0.070 0.000 2.586 56 I HA 0.283 4.453 4.170 -0.001 0.000 0.288 56 I C -1.289 174.802 176.117 -0.043 0.000 1.147 56 I CA -0.750 60.477 61.300 -0.122 0.000 1.047 56 I CB 2.178 39.989 38.000 -0.315 0.000 1.244 56 I HN 0.525 nan 8.210 nan 0.000 0.429 57 D N 5.386 125.780 120.400 -0.009 0.000 2.383 57 D HA 0.062 4.702 4.640 -0.001 0.000 0.252 57 D C 1.347 177.671 176.300 0.039 0.000 1.166 57 D CA 0.033 54.054 54.000 0.036 0.000 0.879 57 D CB 2.305 43.135 40.800 0.049 0.000 1.164 57 D HN 0.200 nan 8.370 nan 0.000 0.462 58 V N 3.662 123.613 119.914 0.062 0.000 2.313 58 V HA -0.339 3.781 4.120 -0.001 0.000 0.253 58 V C 2.425 178.552 176.094 0.055 0.000 1.070 58 V CA 2.396 64.728 62.300 0.054 0.000 1.057 58 V CB -0.589 31.268 31.823 0.057 0.000 0.653 58 V HN 0.691 nan 8.190 nan 0.000 0.450 59 E N 0.642 120.887 120.200 0.075 0.000 2.097 59 E HA -0.274 4.076 4.350 -0.001 0.000 0.196 59 E C 1.531 178.171 176.600 0.067 0.000 1.000 59 E CA 1.432 57.877 56.400 0.076 0.000 0.804 59 E CB -0.387 29.362 29.700 0.081 0.000 0.740 59 E HN 0.557 nan 8.360 nan 0.000 0.454 60 K N 0.786 121.228 120.400 0.071 0.000 2.665 60 K HA 0.227 4.547 4.320 -0.001 0.000 0.214 60 K C -0.102 176.569 176.600 0.119 0.000 1.032 60 K CA 0.098 56.443 56.287 0.098 0.000 1.198 60 K CB -0.015 32.561 32.500 0.127 0.000 0.941 60 K HN 0.251 nan 8.250 nan 0.000 0.491 61 I N 1.516 122.132 120.570 0.077 0.000 2.328 61 I HA 0.003 4.173 4.170 -0.001 0.000 0.287 61 I C 1.384 177.535 176.117 0.057 0.000 1.012 61 I CA -0.273 61.072 61.300 0.076 0.000 1.195 61 I CB 1.721 39.743 38.000 0.035 0.000 1.350 61 I HN 0.091 nan 8.210 nan 0.000 0.464 62 T N 0.852 115.448 114.554 0.071 0.000 3.057 62 T HA 0.116 4.466 4.350 -0.001 0.000 0.254 62 T C 0.344 175.053 174.700 0.016 0.000 1.094 62 T CA -0.185 61.938 62.100 0.039 0.000 1.088 62 T CB 0.110 69.005 68.868 0.044 0.000 0.934 62 T HN 0.584 nan 8.240 nan 0.000 0.497 63 C N 0.459 119.771 119.300 0.020 0.000 3.292 63 C HA 0.644 5.104 4.460 -0.001 0.000 0.368 63 C C -2.044 172.939 174.990 -0.010 0.000 1.141 63 C CA -0.585 58.423 59.018 -0.016 0.000 1.194 63 C CB 1.040 28.772 27.740 -0.014 0.000 1.533 63 C HN 0.318 nan 8.230 nan 0.000 0.532 64 V N 5.640 125.522 119.914 -0.054 0.000 2.612 64 V HA 0.783 4.903 4.120 -0.001 0.000 0.301 64 V C -0.743 175.294 176.094 -0.095 0.000 1.059 64 V CA -0.234 62.054 62.300 -0.019 0.000 0.886 64 V CB 1.740 33.569 31.823 0.010 0.000 1.007 64 V HN 0.893 nan 8.190 nan 0.000 0.426 65 E N 1.041 121.206 120.200 -0.058 0.000 2.437 65 E HA 0.442 4.792 4.350 -0.001 0.000 0.280 65 E C -0.436 176.182 176.600 0.029 0.000 1.044 65 E CA -0.613 55.711 56.400 -0.127 0.000 0.826 65 E CB 2.148 31.583 29.700 -0.442 0.000 1.358 65 E HN 0.791 nan 8.360 nan 0.000 0.459 66 T N -1.973 112.594 114.554 0.022 0.000 2.726 66 T HA 0.514 4.864 4.350 -0.001 0.000 0.294 66 T C 0.421 175.169 174.700 0.081 0.000 1.013 66 T CA -0.525 61.625 62.100 0.083 0.000 0.996 66 T CB 0.473 69.378 68.868 0.062 0.000 1.016 66 T HN 0.149 nan 8.240 nan 0.000 0.529 67 V N 0.690 120.610 119.914 0.010 0.000 2.876 67 V HA 0.388 4.507 4.120 -0.001 0.000 0.312 67 V C 0.141 176.172 176.094 -0.105 0.000 1.085 67 V CA -1.184 61.030 62.300 -0.144 0.000 0.945 67 V CB 2.148 33.671 31.823 -0.500 0.000 1.017 67 V HN 0.934 nan 8.190 nan 0.000 0.428 68 V N 6.368 126.220 119.914 -0.103 0.000 2.599 68 V HA 0.123 4.243 4.120 -0.001 0.000 0.300 68 V C -1.727 174.448 176.094 0.136 0.000 1.034 68 V CA -0.685 61.633 62.300 0.029 0.000 1.115 68 V CB 0.848 32.699 31.823 0.047 0.000 0.934 68 V HN 0.776 nan 8.190 nan 0.000 0.485 69 P HA 0.166 nan 4.420 nan 0.000 0.271 69 P C -0.348 177.131 177.300 0.298 0.000 1.216 69 P CA -0.465 62.816 63.100 0.301 0.000 0.771 69 P CB 0.656 32.480 31.700 0.206 0.000 0.864 70 E N 1.814 122.212 120.200 0.330 0.000 2.467 70 E HA -0.074 4.275 4.350 -0.001 0.000 0.264 70 E C 1.264 177.921 176.600 0.095 0.000 1.020 70 E CA 0.372 56.867 56.400 0.158 0.000 0.945 70 E CB 0.267 29.967 29.700 0.001 0.000 0.942 70 E HN 0.360 nan 8.360 nan 0.000 0.449 71 K N 1.328 121.765 120.400 0.062 0.000 2.155 71 K HA -0.035 4.284 4.320 -0.001 0.000 0.203 71 K C 0.067 176.674 176.600 0.011 0.000 1.052 71 K CA 0.828 57.139 56.287 0.040 0.000 0.948 71 K CB 0.062 32.582 32.500 0.033 0.000 0.728 71 K HN 0.262 nan 8.250 nan 0.000 0.448 72 N N 1.229 119.922 118.700 -0.010 0.000 2.813 72 N HA 0.142 4.882 4.740 -0.001 0.000 0.282 72 N C -2.734 172.738 175.510 -0.064 0.000 1.748 72 N CA -1.260 51.770 53.050 -0.033 0.000 0.860 72 N CB 1.034 39.501 38.487 -0.034 0.000 1.204 72 N HN 0.068 nan 8.380 nan 0.000 0.490 73 P HA 0.257 nan 4.420 nan 0.000 0.276 73 P C -2.686 174.530 177.300 -0.141 0.000 1.230 73 P CA -0.970 62.054 63.100 -0.127 0.000 0.776 73 P CB 0.980 32.617 31.700 -0.104 0.000 0.888 74 P HA 0.129 nan 4.420 nan 0.000 0.273 74 P C -1.986 175.220 177.300 -0.157 0.000 1.250 74 P CA -1.486 61.515 63.100 -0.165 0.000 0.793 74 P CB -0.451 31.127 31.700 -0.202 0.000 1.011 75 P HA -0.235 nan 4.420 nan 0.000 0.219 75 P C 1.498 178.725 177.300 -0.121 0.000 1.158 75 P CA 1.929 64.966 63.100 -0.104 0.000 0.895 75 P CB -0.186 31.465 31.700 -0.083 0.000 0.792 76 E N -1.004 119.112 120.200 -0.141 0.000 2.409 76 E HA -0.134 4.216 4.350 -0.001 0.000 0.198 76 E C 1.074 177.583 176.600 -0.152 0.000 1.024 76 E CA 0.560 56.883 56.400 -0.129 0.000 0.861 76 E CB 0.002 29.628 29.700 -0.123 0.000 0.788 76 E HN 0.179 nan 8.360 nan 0.000 0.521 77 R N 0.028 120.402 120.500 -0.209 0.000 2.629 77 R HA 0.196 4.536 4.340 -0.001 0.000 0.408 77 R C -0.362 175.844 176.300 -0.158 0.000 1.057 77 R CA -0.142 55.834 56.100 -0.208 0.000 1.119 77 R CB 0.859 30.939 30.300 -0.365 0.000 1.403 77 R HN 0.102 nan 8.270 nan 0.000 0.576 78 Q N 0.550 120.264 119.800 -0.143 0.000 2.226 78 Q HA 0.421 4.761 4.340 -0.001 0.000 0.256 78 Q C 0.174 176.098 176.000 -0.127 0.000 0.962 78 Q CA -0.585 55.151 55.803 -0.113 0.000 0.887 78 Q CB 2.164 30.850 28.738 -0.087 0.000 1.282 78 Q HN 0.057 nan 8.270 nan 0.000 0.449 90 E N 0.920 121.123 120.200 0.004 0.000 2.158 90 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 90 E C 1.501 178.103 176.600 0.003 0.000 0.982 90 E CA 1.356 57.757 56.400 0.002 0.000 0.823 90 E CB -0.424 29.282 29.700 0.010 0.000 0.766 90 E HN 0.670 nan 8.360 nan 0.000 0.468 91 Q N 0.966 120.775 119.800 0.016 0.000 2.173 91 Q HA -0.212 4.128 4.340 -0.001 0.000 0.208 91 Q C 2.072 178.087 176.000 0.025 0.000 0.989 91 Q CA 2.109 57.930 55.803 0.029 0.000 0.872 91 Q CB -0.091 28.672 28.738 0.041 0.000 0.909 91 Q HN 0.515 nan 8.270 nan 0.000 0.420 92 I N -0.117 120.458 120.570 0.009 0.000 2.628 92 I HA -0.138 4.032 4.170 -0.001 0.000 0.255 92 I C 2.509 178.599 176.117 -0.044 0.000 1.119 92 I CA 0.802 62.098 61.300 -0.007 0.000 1.448 92 I CB -0.200 37.797 38.000 -0.005 0.000 1.133 92 I HN 0.208 nan 8.210 nan 0.000 0.438 93 S N 1.199 116.866 115.700 -0.055 0.000 2.399 93 S HA -0.157 4.313 4.470 -0.001 0.000 0.231 93 S C 2.021 176.522 174.600 -0.164 0.000 1.022 93 S CA 0.842 58.982 58.200 -0.100 0.000 0.983 93 S CB -0.771 62.385 63.200 -0.073 0.000 0.803 93 S HN 0.454 nan 8.310 nan 0.000 0.480 94 I N 1.543 122.048 120.570 -0.107 0.000 2.916 94 I HA 0.086 4.255 4.170 -0.001 0.000 0.267 94 I C 1.342 177.372 176.117 -0.144 0.000 1.263 94 I CA 0.954 62.185 61.300 -0.115 0.000 1.471 94 I CB 0.009 37.995 38.000 -0.023 0.000 1.089 94 I HN 0.521 nan 8.210 nan 0.000 0.468 95 I N -4.076 116.432 120.570 -0.103 0.000 3.817 95 I HA 0.323 4.492 4.170 -0.001 0.000 0.325 95 I C 0.899 177.058 176.117 0.071 0.000 1.550 95 I CA -0.128 61.213 61.300 0.068 0.000 1.100 95 I CB 0.210 38.265 38.000 0.092 0.000 1.216 95 I HN -0.027 nan 8.210 nan 0.000 0.481 96 E N 1.968 122.048 120.200 -0.200 0.000 2.444 96 E HA 0.222 4.571 4.350 -0.001 0.000 0.203 96 E C 0.489 176.940 176.600 -0.250 0.000 0.847 96 E CA -0.261 56.079 56.400 -0.100 0.000 1.142 96 E CB 0.776 30.422 29.700 -0.090 0.000 1.125 96 E HN 0.477 nan 8.360 nan 0.000 0.521 97 R N 0.380 120.556 120.500 -0.540 0.000 2.393 97 R HA 0.424 4.763 4.340 -0.001 0.000 0.310 97 R C -1.426 174.362 176.300 -0.853 0.000 0.968 97 R CA -0.428 55.387 56.100 -0.476 0.000 0.867 97 R CB 0.588 30.726 30.300 -0.270 0.000 1.124 97 R HN -0.183 nan 8.270 nan 0.000 0.450 98 F N 4.477 124.393 119.950 -0.057 0.000 2.552 98 F HA 0.375 4.902 4.527 -0.000 0.000 0.369 98 F C -1.819 173.964 175.800 -0.029 0.000 1.112 98 F CA -2.135 55.875 58.000 0.017 0.000 1.129 98 F CB 2.255 41.315 39.000 0.100 0.000 1.360 98 F HN 0.494 nan 8.300 nan 0.000 0.473 99 P HA -0.002 nan 4.420 nan 0.000 0.226 99 P C -0.278 176.895 177.300 -0.213 0.000 1.160 99 P CA 0.682 63.608 63.100 -0.290 0.000 0.837 99 P CB 0.423 31.729 31.700 -0.657 0.000 0.860 100 Y N 3.141 123.592 120.300 0.252 0.000 2.650 100 Y HA 0.367 4.916 4.550 -0.001 0.000 0.343 100 Y C -1.983 174.000 175.900 0.139 0.000 1.078 100 Y CA -3.552 54.660 58.100 0.187 0.000 1.356 100 Y CB -0.321 38.223 38.460 0.140 0.000 1.204 100 Y HN 0.094 nan 8.280 nan 0.000 0.508 101 P HA 0.366 nan 4.420 nan 0.000 0.279 101 P C -0.865 176.398 177.300 -0.061 0.000 1.252 101 P CA -0.256 62.648 63.100 -0.327 0.000 0.811 101 P CB 1.658 32.895 31.700 -0.771 0.000 1.035 102 F N -1.467 118.298 119.950 -0.307 0.000 2.685 102 F HA 0.645 5.171 4.527 -0.001 0.000 0.315 102 F C -1.141 174.563 175.800 -0.160 0.000 1.126 102 F CA -1.241 56.644 58.000 -0.192 0.000 0.950 102 F CB 1.286 40.180 39.000 -0.177 0.000 1.360 102 F HN 0.377 nan 8.300 nan 0.000 0.469 103 Q N 0.701 120.516 119.800 0.024 0.000 2.413 103 Q HA 0.809 5.149 4.340 -0.001 0.000 0.276 103 Q C -2.032 173.958 176.000 -0.017 0.000 1.099 103 Q CA -1.290 54.429 55.803 -0.141 0.000 0.814 103 Q CB 2.868 31.544 28.738 -0.104 0.000 1.379 103 Q HN 0.639 nan 8.270 nan 0.000 0.436 104 V N 2.231 122.089 119.914 -0.094 0.000 2.325 104 V HA 0.255 4.375 4.120 -0.001 0.000 0.280 104 V C -0.523 175.618 176.094 0.079 0.000 1.016 104 V CA -0.677 61.638 62.300 0.025 0.000 0.818 104 V CB 1.491 33.327 31.823 0.022 0.000 1.019 104 V HN 0.664 nan 8.190 nan 0.000 0.434 105 V N 6.947 126.918 119.914 0.094 0.000 2.498 105 V HA 0.610 4.730 4.120 -0.001 0.000 0.279 105 V C -0.203 176.046 176.094 0.257 0.000 1.048 105 V CA -0.165 62.215 62.300 0.134 0.000 0.967 105 V CB 0.732 32.595 31.823 0.067 0.000 0.988 105 V HN 0.891 nan 8.190 nan 0.000 0.473 106 Y N 1.145 121.426 120.300 -0.032 0.000 2.953 106 Y HA 0.514 5.064 4.550 -0.001 0.000 0.321 106 Y C 0.542 176.430 175.900 -0.021 0.000 1.514 106 Y CA -1.417 56.675 58.100 -0.014 0.000 1.091 106 Y CB -0.104 38.356 38.460 0.000 0.000 1.700 106 Y HN 0.393 nan 8.280 nan 0.000 0.436 107 D N 0.744 121.016 120.400 -0.212 0.000 2.435 107 D HA -0.236 4.404 4.640 -0.001 0.000 0.206 107 D C 1.457 177.462 176.300 -0.491 0.000 1.055 107 D CA 2.500 56.336 54.000 -0.272 0.000 0.908 107 D CB -0.525 40.220 40.800 -0.092 0.000 1.151 107 D HN 0.813 nan 8.370 nan 0.000 0.479 108 E N 0.324 120.122 120.200 -0.670 0.000 2.394 108 E HA 0.031 4.380 4.350 -0.001 0.000 0.202 108 E C 0.847 177.132 176.600 -0.524 0.000 1.029 108 E CA 1.188 57.279 56.400 -0.515 0.000 0.855 108 E CB -0.224 29.257 29.700 -0.365 0.000 0.770 108 E HN 0.467 nan 8.360 nan 0.000 0.527 109 G N -1.483 106.918 108.800 -0.665 0.000 2.315 109 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.296 109 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.296 109 G C -2.977 171.696 174.900 -0.377 0.000 1.289 109 G CA -0.808 44.020 45.100 -0.453 0.000 0.996 109 G HN -0.080 nan 8.290 nan 0.000 0.487 110 P HA 0.540 nan 4.420 nan 0.000 0.292 110 P C -0.667 176.378 177.300 -0.424 0.000 1.287 110 P CA -0.519 62.383 63.100 -0.330 0.000 0.800 110 P CB 1.517 32.972 31.700 -0.409 0.000 0.945 111 L N 5.238 126.299 121.223 -0.270 0.000 2.257 111 L HA 0.417 4.757 4.340 -0.001 0.000 0.290 111 L C -1.274 175.323 176.870 -0.455 0.000 1.044 111 L CA -0.462 54.248 54.840 -0.217 0.000 0.810 111 L CB -0.207 41.834 42.059 -0.031 0.000 1.193 111 L HN 0.226 nan 8.230 nan 0.000 0.425 112 Y N 4.563 124.815 120.300 -0.080 0.000 2.341 112 Y HA 0.528 5.078 4.550 -0.000 0.000 0.340 112 Y C -0.046 175.624 175.900 -0.384 0.000 0.997 112 Y CA -0.586 57.405 58.100 -0.182 0.000 1.149 112 Y CB 1.415 39.964 38.460 0.148 0.000 1.171 112 Y HN 0.297 nan 8.280 nan 0.000 0.494 113 V N 5.297 124.748 119.914 -0.771 0.000 2.448 113 V HA 0.355 4.475 4.120 -0.001 0.000 0.295 113 V C -0.767 174.718 176.094 -1.016 0.000 1.025 113 V CA -1.117 60.550 62.300 -1.055 0.000 0.859 113 V CB 0.929 31.616 31.823 -1.893 0.000 0.988 113 V HN 0.426 nan 8.190 nan 0.000 0.431 114 F N 2.742 122.477 119.950 -0.359 0.000 2.385 114 F HA 0.501 5.028 4.527 -0.001 0.000 0.360 114 F C 0.804 176.664 175.800 0.100 0.000 1.122 114 F CA -0.066 57.903 58.000 -0.052 0.000 1.090 114 F CB 1.754 40.817 39.000 0.105 0.000 1.150 114 F HN 0.468 nan 8.300 nan 0.000 0.472 115 S N 5.133 121.007 115.700 0.291 0.000 2.585 115 S HA 0.359 4.828 4.470 -0.001 0.000 0.277 115 S C -1.360 173.594 174.600 0.591 0.000 1.241 115 S CA -1.678 56.847 58.200 0.542 0.000 1.041 115 S CB 1.166 64.604 63.200 0.396 0.000 0.987 115 S HN 0.415 nan 8.310 nan 0.000 0.512 116 P HA 0.067 nan 4.420 nan 0.000 0.229 116 P C 0.357 177.835 177.300 0.296 0.000 1.160 116 P CA 0.720 63.901 63.100 0.135 0.000 0.777 116 P CB -0.154 31.499 31.700 -0.078 0.000 0.814 117 T N -4.922 109.894 114.554 0.436 0.000 2.868 117 T HA 0.322 4.672 4.350 -0.001 0.000 0.306 117 T C 0.727 175.490 174.700 0.105 0.000 1.224 117 T CA -0.701 61.609 62.100 0.351 0.000 1.012 117 T CB 2.034 70.999 68.868 0.161 0.000 1.221 117 T HN -0.218 nan 8.240 nan 0.000 0.499 118 E N 0.257 120.220 120.200 -0.394 0.000 2.072 118 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 118 E C 1.815 178.339 176.600 -0.127 0.000 0.985 118 E CA 1.096 57.246 56.400 -0.417 0.000 0.801 118 E CB 0.065 29.427 29.700 -0.563 0.000 0.750 118 E HN 0.680 nan 8.360 nan 0.000 0.452 119 E N 0.652 120.807 120.200 -0.074 0.000 2.147 119 E HA -0.231 4.119 4.350 -0.001 0.000 0.199 119 E C 2.135 178.766 176.600 0.052 0.000 1.005 119 E CA 0.861 57.252 56.400 -0.016 0.000 0.810 119 E CB -0.176 29.525 29.700 0.001 0.000 0.736 119 E HN 0.180 nan 8.360 nan 0.000 0.460 120 L N 0.920 122.220 121.223 0.128 0.000 2.131 120 L HA -0.022 4.318 4.340 -0.001 0.000 0.206 120 L C 2.495 179.551 176.870 0.310 0.000 1.087 120 L CA 1.369 56.375 54.840 0.278 0.000 0.767 120 L CB -0.323 41.952 42.059 0.360 0.000 0.917 120 L HN -0.084 nan 8.230 nan 0.000 0.441 121 R N -0.386 120.201 120.500 0.145 0.000 2.075 121 R HA -0.209 4.131 4.340 -0.001 0.000 0.232 121 R C 2.385 178.623 176.300 -0.103 0.000 1.126 121 R CA 1.697 57.765 56.100 -0.053 0.000 0.963 121 R CB -0.149 30.142 30.300 -0.015 0.000 0.858 121 R HN 0.297 nan 8.270 nan 0.000 0.435 122 K N 0.332 120.707 120.400 -0.041 0.000 2.032 122 K HA -0.195 4.124 4.320 -0.001 0.000 0.209 122 K C 2.165 178.756 176.600 -0.015 0.000 1.048 122 K CA 1.799 58.059 56.287 -0.045 0.000 0.927 122 K CB -0.017 32.454 32.500 -0.048 0.000 0.712 122 K HN 0.149 nan 8.250 nan 0.000 0.441 123 R N -0.922 119.591 120.500 0.022 0.000 2.081 123 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 123 R C 2.132 178.412 176.300 -0.035 0.000 1.131 123 R CA 1.870 57.971 56.100 0.000 0.000 0.960 123 R CB -0.322 29.985 30.300 0.012 0.000 0.856 123 R HN 0.344 nan 8.270 nan 0.000 0.436 124 W N 0.759 121.994 121.300 -0.109 0.000 2.388 124 W HA -0.010 4.650 4.660 -0.001 0.000 0.294 124 W C 1.937 178.306 176.519 -0.250 0.000 1.212 124 W CA 0.751 58.000 57.345 -0.159 0.000 1.271 124 W CB -0.243 29.053 29.460 -0.274 0.000 1.126 124 W HN -0.000 nan 8.180 nan 0.000 0.535 125 I N -1.012 119.468 120.570 -0.150 0.000 2.202 125 I HA -0.360 3.810 4.170 -0.001 0.000 0.242 125 I C 2.709 178.776 176.117 -0.083 0.000 1.091 125 I CA 1.624 62.826 61.300 -0.163 0.000 1.368 125 I CB -0.830 37.059 38.000 -0.186 0.000 1.058 125 I HN 0.085 nan 8.210 nan 0.000 0.410 126 H N 0.946 119.939 119.070 -0.129 0.000 2.387 126 H HA -0.164 4.392 4.556 -0.001 0.000 0.299 126 H C 2.020 177.270 175.328 -0.129 0.000 1.090 126 H CA 1.441 57.418 56.048 -0.117 0.000 1.332 126 H CB 0.265 29.965 29.762 -0.104 0.000 1.386 126 H HN 0.329 nan 8.280 nan 0.000 0.516 127 Q N 0.473 120.239 119.800 -0.056 0.000 2.187 127 Q HA -0.010 4.329 4.340 -0.001 0.000 0.199 127 Q C 2.834 178.740 176.000 -0.156 0.000 0.957 127 Q CA 0.352 56.077 55.803 -0.130 0.000 0.857 127 Q CB -0.047 28.564 28.738 -0.212 0.000 0.929 127 Q HN 0.494 nan 8.270 nan 0.000 0.453 128 L N 0.261 121.417 121.223 -0.112 0.000 2.141 128 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 128 L C 2.282 179.083 176.870 -0.116 0.000 1.094 128 L CA 1.037 55.839 54.840 -0.063 0.000 0.763 128 L CB -0.135 41.938 42.059 0.023 0.000 0.908 128 L HN 0.144 nan 8.230 nan 0.000 0.437 129 K N -0.251 120.046 120.400 -0.172 0.000 2.062 129 K HA -0.118 4.202 4.320 -0.001 0.000 0.205 129 K C 1.861 178.304 176.600 -0.262 0.000 1.051 129 K CA 1.281 57.444 56.287 -0.208 0.000 0.941 129 K CB -0.089 32.267 32.500 -0.238 0.000 0.719 129 K HN 0.178 nan 8.250 nan 0.000 0.440 130 N N 0.524 119.030 118.700 -0.323 0.000 2.061 130 N HA -0.163 4.577 4.740 -0.001 0.000 0.193 130 N C 1.659 176.989 175.510 -0.300 0.000 1.030 130 N CA 1.135 53.995 53.050 -0.317 0.000 0.856 130 N CB -0.286 38.030 38.487 -0.284 0.000 1.023 130 N HN -0.084 nan 8.380 nan 0.000 0.424 131 V N 1.421 121.197 119.914 -0.231 0.000 2.548 131 V HA -0.104 4.016 4.120 -0.001 0.000 0.249 131 V C 1.630 177.596 176.094 -0.214 0.000 1.055 131 V CA 1.183 63.365 62.300 -0.198 0.000 1.065 131 V CB -0.649 31.107 31.823 -0.113 0.000 0.681 131 V HN 0.443 nan 8.190 nan 0.000 0.462 132 I N -1.921 118.538 120.570 -0.186 0.000 3.812 132 I HA 0.210 4.380 4.170 -0.001 0.000 0.319 132 I C 1.986 177.990 176.117 -0.189 0.000 1.353 132 I CA 0.419 61.637 61.300 -0.137 0.000 1.170 132 I CB -0.488 37.468 38.000 -0.073 0.000 1.057 132 I HN 0.051 nan 8.210 nan 0.000 0.411 133 R N 0.733 121.015 120.500 -0.363 0.000 2.148 133 R HA -0.081 4.258 4.340 -0.001 0.000 0.223 133 R C 1.084 177.235 176.300 -0.248 0.000 1.088 133 R CA 1.236 57.125 56.100 -0.352 0.000 0.985 133 R CB -0.092 29.922 30.300 -0.477 0.000 0.880 133 R HN 0.471 nan 8.270 nan 0.000 0.451 134 Y N 0.399 120.684 120.300 -0.024 0.000 2.529 134 Y HA 0.135 4.685 4.550 -0.001 0.000 0.290 134 Y C 0.051 175.950 175.900 -0.003 0.000 1.177 134 Y CA -0.497 57.596 58.100 -0.012 0.000 1.305 134 Y CB -0.652 37.803 38.460 -0.007 0.000 1.047 134 Y HN 0.005 nan 8.280 nan 0.000 0.522 135 N N -0.583 118.164 118.700 0.079 0.000 2.445 135 N HA 0.102 4.842 4.740 -0.001 0.000 0.264 135 N C 1.161 176.698 175.510 0.044 0.000 1.227 135 N CA 0.534 53.620 53.050 0.059 0.000 0.963 135 N CB 0.786 39.290 38.487 0.029 0.000 1.188 135 N HN 0.078 nan 8.380 nan 0.000 0.491 136 S N -1.388 114.336 115.700 0.039 0.000 2.514 136 S HA 0.022 4.491 4.470 -0.001 0.000 0.223 136 S C 0.146 174.757 174.600 0.020 0.000 1.046 136 S CA -0.116 58.102 58.200 0.030 0.000 0.914 136 S CB 0.017 63.236 63.200 0.031 0.000 0.807 136 S HN 0.611 nan 8.310 nan 0.000 0.497 137 D N 2.251 122.664 120.400 0.021 0.000 2.894 137 D HA 0.189 4.828 4.640 -0.001 0.000 0.248 137 D C -0.078 176.228 176.300 0.011 0.000 1.291 137 D CA -0.270 53.741 54.000 0.017 0.000 0.840 137 D CB -0.132 40.682 40.800 0.023 0.000 1.044 137 D HN 0.370 nan 8.370 nan 0.000 0.484 138 L N 2.079 123.303 121.223 0.002 0.000 2.449 138 L HA 0.004 4.344 4.340 -0.001 0.000 0.266 138 L C 0.988 177.851 176.870 -0.011 0.000 1.321 138 L CA -0.369 54.465 54.840 -0.011 0.000 1.194 138 L CB -0.484 41.558 42.059 -0.028 0.000 1.384 138 L HN 0.078 nan 8.230 nan 0.000 0.438 139 V N 0.424 120.337 119.914 -0.002 0.000 2.975 139 V HA -0.149 3.971 4.120 -0.001 0.000 0.300 139 V C 1.093 177.183 176.094 -0.007 0.000 1.186 139 V CA 0.069 62.368 62.300 -0.001 0.000 1.311 139 V CB 0.470 32.296 31.823 0.004 0.000 0.917 139 V HN 0.665 nan 8.190 nan 0.000 0.512 140 Q N 2.072 121.870 119.800 -0.003 0.000 2.247 140 Q HA 0.334 4.673 4.340 -0.001 0.000 0.204 140 Q C -0.024 175.994 176.000 0.029 0.000 0.872 140 Q CA 0.512 56.316 55.803 0.001 0.000 0.951 140 Q CB 0.369 29.105 28.738 -0.003 0.000 1.099 140 Q HN 0.886 nan 8.270 nan 0.000 0.501 141 K N 0.553 120.971 120.400 0.031 0.000 2.371 141 K HA 0.512 4.832 4.320 -0.001 0.000 0.251 141 K C -1.112 175.526 176.600 0.063 0.000 0.934 141 K CA -0.882 55.427 56.287 0.037 0.000 0.798 141 K CB 2.147 34.614 32.500 -0.055 0.000 1.204 141 K HN -0.118 nan 8.250 nan 0.000 0.427 142 Y N -1.812 118.360 120.300 -0.212 0.000 2.638 142 Y HA 0.392 4.941 4.550 -0.001 0.000 0.335 142 Y C -1.272 174.425 175.900 -0.339 0.000 1.155 142 Y CA -1.259 56.687 58.100 -0.257 0.000 1.046 142 Y CB 0.963 39.348 38.460 -0.124 0.000 1.303 142 Y HN 0.475 nan 8.280 nan 0.000 0.460 143 H N 2.788 121.604 119.070 -0.423 0.000 2.705 143 H HA 0.248 4.804 4.556 -0.001 0.000 0.291 143 H C -2.121 172.933 175.328 -0.456 0.000 1.085 143 H CA -1.997 53.722 56.048 -0.548 0.000 1.357 143 H CB 1.532 30.830 29.762 -0.774 0.000 1.419 143 H HN 0.539 nan 8.280 nan 0.000 0.462 144 P HA -0.042 nan 4.420 nan 0.000 0.226 144 P C -0.003 177.261 177.300 -0.060 0.000 1.153 144 P CA 0.733 63.707 63.100 -0.210 0.000 0.777 144 P CB 0.451 32.017 31.700 -0.224 0.000 0.794 145 C N -2.265 117.021 119.300 -0.024 0.000 2.771 145 C HA 0.486 4.945 4.460 -0.001 0.000 0.333 145 C C 0.618 175.662 174.990 0.089 0.000 1.267 145 C CA -0.838 58.180 59.018 0.001 0.000 1.721 145 C CB 0.402 28.201 27.740 0.098 0.000 2.222 145 C HN 0.023 nan 8.230 nan 0.000 0.485 146 F N -0.125 119.890 119.950 0.108 0.000 2.527 146 F HA 0.169 4.696 4.527 -0.001 0.000 0.316 146 F C 0.237 176.196 175.800 0.265 0.000 1.258 146 F CA 0.294 58.300 58.000 0.009 0.000 1.314 146 F CB 0.341 39.222 39.000 -0.198 0.000 1.200 146 F HN 0.624 nan 8.300 nan 0.000 0.577 147 W N 3.250 124.692 121.300 0.238 0.000 2.322 147 W HA 0.510 5.170 4.660 -0.000 0.000 0.321 147 W C -0.367 176.127 176.519 -0.041 0.000 0.991 147 W CA -0.521 56.791 57.345 -0.055 0.000 1.448 147 W CB 0.124 29.553 29.460 -0.052 0.000 1.239 147 W HN 0.319 nan 8.180 nan 0.000 0.399 148 I N 2.543 122.991 120.570 -0.202 0.000 4.236 148 I HA -0.074 4.096 4.170 -0.001 0.000 0.224 148 I C 1.425 177.322 176.117 -0.366 0.000 0.995 148 I CA 0.561 61.737 61.300 -0.206 0.000 1.505 148 I CB -0.198 37.715 38.000 -0.144 0.000 1.378 148 I HN 0.148 nan 8.210 nan 0.000 0.438 149 D N 0.387 120.560 120.400 -0.379 0.000 2.144 149 D HA 0.012 4.651 4.640 -0.001 0.000 0.200 149 D C 1.085 177.043 176.300 -0.571 0.000 0.978 149 D CA 1.560 55.345 54.000 -0.358 0.000 0.833 149 D CB 0.024 40.675 40.800 -0.247 0.000 0.961 149 D HN 0.625 nan 8.370 nan 0.000 0.470 150 G N -0.498 107.777 108.800 -0.875 0.000 4.706 150 G HA2 0.068 4.027 3.960 -0.001 0.000 0.223 150 G HA3 0.068 4.027 3.960 -0.001 0.000 0.223 150 G C -0.321 173.995 174.900 -0.974 0.000 0.812 150 G CA -0.207 44.234 45.100 -1.099 0.000 1.222 150 G HN 0.314 nan 8.290 nan 0.000 0.732 151 Q N -0.972 118.199 119.800 -1.049 0.000 2.854 151 Q HA 0.692 5.032 4.340 -0.001 0.000 0.331 151 Q C -1.826 173.781 176.000 -0.655 0.000 0.859 151 Q CA -1.184 54.213 55.803 -0.677 0.000 0.787 151 Q CB 1.345 29.896 28.738 -0.311 0.000 1.410 151 Q HN 0.050 nan 8.270 nan 0.000 0.510 152 Y N 0.921 121.129 120.300 -0.154 0.000 2.328 152 Y HA 0.359 4.908 4.550 -0.001 0.000 0.333 152 Y C 0.879 176.759 175.900 -0.033 0.000 0.958 152 Y CA -0.851 57.203 58.100 -0.076 0.000 1.167 152 Y CB 1.503 39.867 38.460 -0.160 0.000 1.151 152 Y HN 0.606 nan 8.280 nan 0.000 0.470 153 L N 1.494 122.810 121.223 0.155 0.000 2.189 153 L HA -0.313 4.027 4.340 -0.001 0.000 0.214 153 L C 2.038 178.965 176.870 0.095 0.000 1.097 153 L CA 1.460 56.358 54.840 0.098 0.000 0.764 153 L CB -0.676 41.448 42.059 0.108 0.000 0.900 153 L HN 0.785 nan 8.230 nan 0.000 0.436 154 C N -2.204 117.171 119.300 0.126 0.000 2.464 154 C HA 0.041 4.500 4.460 -0.001 0.000 0.278 154 C C 2.269 177.308 174.990 0.081 0.000 1.375 154 C CA -0.112 58.952 59.018 0.076 0.000 1.761 154 C CB -1.327 26.439 27.740 0.043 0.000 1.944 154 C HN 0.810 nan 8.230 nan 0.000 0.509 155 C N -2.346 117.031 119.300 0.128 0.000 4.529 155 C HA 0.515 4.974 4.460 -0.001 0.000 0.406 155 C C 1.270 176.323 174.990 0.105 0.000 1.744 155 C CA 0.548 59.634 59.018 0.113 0.000 1.978 155 C CB -0.760 27.069 27.740 0.148 0.000 3.097 155 C HN 0.562 nan 8.230 nan 0.000 0.642 156 S N 0.392 116.159 115.700 0.111 0.000 2.857 156 S HA -0.219 4.251 4.470 -0.001 0.000 0.268 156 S C 0.046 174.674 174.600 0.047 0.000 1.297 156 S CA 1.352 59.579 58.200 0.046 0.000 1.280 156 S CB -1.677 61.535 63.200 0.020 0.000 1.562 156 S HN 0.921 nan 8.310 nan 0.000 0.661 157 Q N 1.105 120.987 119.800 0.136 0.000 2.315 157 Q HA 0.158 4.498 4.340 -0.001 0.000 0.289 157 Q C 1.566 177.615 176.000 0.081 0.000 1.044 157 Q CA 1.025 56.916 55.803 0.147 0.000 0.920 157 Q CB 0.268 29.162 28.738 0.259 0.000 1.214 157 Q HN 0.606 nan 8.270 nan 0.000 0.392 158 T N -1.611 112.975 114.554 0.053 0.000 3.148 158 T HA 0.178 4.528 4.350 -0.001 0.000 0.253 158 T C 0.540 175.319 174.700 0.132 0.000 1.134 158 T CA 0.180 62.289 62.100 0.016 0.000 1.051 158 T CB 0.236 69.107 68.868 0.005 0.000 0.959 158 T HN 0.537 nan 8.240 nan 0.000 0.525 159 A N 1.223 124.160 122.820 0.195 0.000 2.276 159 A HA 0.489 4.809 4.320 -0.001 0.000 0.300 159 A C 1.295 179.073 177.584 0.324 0.000 1.235 159 A CA -0.699 51.477 52.037 0.232 0.000 0.867 159 A CB 0.565 19.675 19.000 0.184 0.000 1.137 159 A HN 0.426 nan 8.150 nan 0.000 0.527 160 K N 2.170 122.703 120.400 0.222 0.000 2.209 160 K HA -0.143 4.176 4.320 -0.001 0.000 0.204 160 K C 0.661 177.257 176.600 -0.006 0.000 1.048 160 K CA 1.697 57.854 56.287 -0.217 0.000 0.940 160 K CB 0.049 32.053 32.500 -0.826 0.000 0.729 160 K HN 0.869 nan 8.250 nan 0.000 0.451 161 N N 0.012 118.748 118.700 0.059 0.000 2.458 161 N HA 0.101 4.841 4.740 -0.001 0.000 0.274 161 N C -0.932 174.675 175.510 0.162 0.000 1.242 161 N CA -0.263 52.834 53.050 0.077 0.000 0.904 161 N CB 0.665 39.144 38.487 -0.014 0.000 1.206 161 N HN 0.047 nan 8.380 nan 0.000 0.510 162 A N 0.749 123.751 122.820 0.302 0.000 2.340 162 A HA 0.408 4.728 4.320 -0.001 0.000 0.268 162 A C 0.697 178.468 177.584 0.311 0.000 1.100 162 A CA -0.660 51.559 52.037 0.304 0.000 0.803 162 A CB 0.477 19.699 19.000 0.370 0.000 1.043 162 A HN 0.578 nan 8.150 nan 0.000 0.488 163 M N 1.853 121.539 119.600 0.143 0.000 2.224 163 M HA 0.182 4.662 4.480 -0.001 0.000 0.297 163 M C 0.843 177.020 176.300 -0.205 0.000 1.047 163 M CA 0.978 56.282 55.300 0.008 0.000 1.125 163 M CB 0.205 32.805 32.600 -0.000 0.000 1.413 163 M HN 0.754 nan 8.290 nan 0.000 0.431 164 G N 2.345 110.933 108.800 -0.354 0.000 2.356 164 G HA2 0.276 4.236 3.960 -0.001 0.000 0.273 164 G HA3 0.276 4.236 3.960 -0.001 0.000 0.273 164 G C 0.923 175.538 174.900 -0.474 0.000 1.213 164 G CA -0.343 44.349 45.100 -0.680 0.000 0.955 164 G HN 1.178 nan 8.290 nan 0.000 0.454 165 C N 1.404 120.377 119.300 -0.545 0.000 2.430 165 C HA 0.151 4.611 4.460 -0.001 0.000 0.288 165 C C 0.771 175.642 174.990 -0.200 0.000 1.448 165 C CA -0.155 58.740 59.018 -0.205 0.000 1.784 165 C CB -1.558 26.153 27.740 -0.047 0.000 1.776 165 C HN 0.658 nan 8.230 nan 0.000 0.547 166 Q N -0.461 119.160 119.800 -0.299 0.000 2.389 166 Q HA 0.663 5.003 4.340 -0.001 0.000 0.277 166 Q C -1.119 174.821 176.000 -0.101 0.000 1.082 166 Q CA -0.853 54.823 55.803 -0.213 0.000 0.810 166 Q CB 1.657 30.223 28.738 -0.287 0.000 1.374 166 Q HN 0.525 nan 8.270 nan 0.000 0.422 167 I N 3.070 123.633 120.570 -0.011 0.000 2.556 167 I HA 0.021 4.191 4.170 -0.001 0.000 0.284 167 I C -0.051 176.160 176.117 0.157 0.000 1.114 167 I CA -0.387 60.946 61.300 0.054 0.000 1.418 167 I CB 0.467 38.483 38.000 0.026 0.000 1.394 167 I HN 0.494 nan 8.210 nan 0.000 0.552 168 L N 7.816 129.138 121.223 0.166 0.000 2.410 168 L HA 0.143 4.483 4.340 -0.001 0.000 0.273 168 L C 0.104 176.992 176.870 0.029 0.000 1.144 168 L CA 0.356 55.260 54.840 0.107 0.000 0.863 168 L CB 0.155 42.194 42.059 -0.034 0.000 1.140 168 L HN 0.502 nan 8.230 nan 0.000 0.463 169 E N 5.946 126.156 120.200 0.016 0.000 1.993 169 E HA 0.318 4.668 4.350 -0.001 0.000 0.271 169 E C -0.714 175.864 176.600 -0.037 0.000 1.008 169 E CA -0.119 56.280 56.400 -0.001 0.000 0.814 169 E CB 0.462 30.173 29.700 0.018 0.000 1.098 169 E HN 0.756 nan 8.360 nan 0.000 0.407 170 N N 0.000 118.675 118.700 -0.041 0.000 1.763 170 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 170 N CA 0.000 53.019 53.050 -0.053 0.000 0.885 170 N CB 0.000 38.438 38.487 -0.082 0.000 1.341 170 N HN 0.000 nan 8.380 nan 0.000 0.667