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 3fl9_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DMXXWKEVFV EKGLTDEKNP DATA SEQUENCE YTYYYHVYEK QQLVPR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 I N 5.116 125.678 120.570 -0.014 0.000 2.347 2 I HA 0.195 4.362 4.170 -0.005 0.000 0.294 2 I C -0.227 175.892 176.117 0.003 0.000 1.090 2 I CA -0.509 60.784 61.300 -0.010 0.000 1.314 2 I CB 0.988 38.964 38.000 -0.041 0.000 1.423 2 I HN 0.398 nan 8.210 nan 0.000 0.503 3 V N 6.707 126.679 119.914 0.096 0.000 2.322 3 V HA 0.138 4.255 4.120 -0.005 0.000 0.258 3 V C 0.438 176.673 176.094 0.235 0.000 1.074 3 V CA 0.006 62.436 62.300 0.216 0.000 0.909 3 V CB 0.453 32.517 31.823 0.401 0.000 1.090 3 V HN 0.703 nan 8.190 nan 0.000 0.486 4 S N 4.885 120.683 115.700 0.163 0.000 2.617 4 S HA 0.688 5.155 4.470 -0.005 0.000 0.283 4 S C -0.573 174.443 174.600 0.694 0.000 1.189 4 S CA -0.383 58.002 58.200 0.308 0.000 1.036 4 S CB 1.093 64.373 63.200 0.134 0.000 1.014 4 S HN 0.410 nan 8.310 nan 0.000 0.522 5 F N 2.067 122.273 119.950 0.427 0.000 2.420 5 F HA 0.553 5.077 4.527 -0.006 0.000 0.342 5 F C 0.064 176.187 175.800 0.538 0.000 1.113 5 F CA -1.522 56.754 58.000 0.461 0.000 1.059 5 F CB 1.458 40.631 39.000 0.289 0.000 1.128 5 F HN 0.344 nan 8.300 nan 0.000 0.475 6 M N 5.747 125.735 119.600 0.647 0.000 2.043 6 M HA 0.574 5.051 4.480 -0.005 0.000 0.322 6 M C -1.896 174.507 176.300 0.171 0.000 0.962 6 M CA -0.625 54.945 55.300 0.450 0.000 0.927 6 M CB 1.045 33.938 32.600 0.489 0.000 1.466 6 M HN 0.278 nan 8.290 nan 0.000 0.412 7 V N 4.307 124.260 119.914 0.064 0.000 2.760 7 V HA 0.957 5.074 4.120 -0.005 0.000 0.309 7 V C -1.345 174.725 176.094 -0.040 0.000 1.077 7 V CA -0.415 61.819 62.300 -0.110 0.000 0.910 7 V CB 1.987 33.459 31.823 -0.585 0.000 1.008 7 V HN 0.944 nan 8.190 nan 0.000 0.424 8 A N 7.615 130.456 122.820 0.034 0.000 2.253 8 A HA 0.778 5.095 4.320 -0.005 0.000 0.316 8 A C -0.298 177.414 177.584 0.213 0.000 1.327 8 A CA -0.472 51.663 52.037 0.162 0.000 0.917 8 A CB 0.758 19.981 19.000 0.372 0.000 1.162 8 A HN 1.011 nan 8.150 nan 0.000 0.535 9 M N 1.211 120.790 119.600 -0.035 0.000 2.634 9 M HA 0.465 4.942 4.480 -0.005 0.000 0.251 9 M C -0.535 175.629 176.300 -0.227 0.000 1.092 9 M CA -0.389 54.883 55.300 -0.047 0.000 1.015 9 M CB 1.364 33.920 32.600 -0.073 0.000 1.427 9 M HN 0.762 nan 8.290 nan 0.000 0.580 10 D N -1.166 119.204 120.400 -0.049 0.000 2.493 10 D HA 0.229 4.865 4.640 -0.005 0.000 0.239 10 D C 0.047 176.364 176.300 0.029 0.000 1.049 10 D CA -0.183 53.802 54.000 -0.025 0.000 1.008 10 D CB 1.331 42.219 40.800 0.147 0.000 1.398 10 D HN 0.592 nan 8.370 nan 0.000 0.513 11 E N -0.353 119.861 120.200 0.023 0.000 2.160 11 E HA -0.119 4.228 4.350 -0.005 0.000 0.195 11 E C 0.363 176.986 176.600 0.039 0.000 0.991 11 E CA 0.793 57.200 56.400 0.010 0.000 0.810 11 E CB 0.064 29.743 29.700 -0.035 0.000 0.742 11 E HN 0.300 nan 8.360 nan 0.000 0.466 12 N N 0.158 118.914 118.700 0.094 0.000 2.273 12 N HA 0.145 4.882 4.740 -0.005 0.000 0.231 12 N C -0.231 175.470 175.510 0.319 0.000 1.134 12 N CA 0.019 53.173 53.050 0.174 0.000 0.856 12 N CB 0.780 39.392 38.487 0.207 0.000 1.068 12 N HN 0.096 nan 8.380 nan 0.000 0.510 13 R N -1.257 119.388 120.500 0.242 0.000 3.884 13 R HA -0.135 4.202 4.340 -0.005 0.000 0.464 13 R C -0.223 176.248 176.300 0.284 0.000 0.963 13 R CA 0.414 56.692 56.100 0.296 0.000 1.408 13 R CB -1.869 28.657 30.300 0.377 0.000 2.054 13 R HN -0.015 nan 8.270 nan 0.000 0.522 14 V N 3.348 123.375 119.914 0.188 0.000 2.555 14 V HA -0.134 3.983 4.120 -0.005 0.000 0.299 14 V C 1.832 178.026 176.094 0.167 0.000 1.012 14 V CA 1.775 64.009 62.300 -0.111 0.000 1.180 14 V CB -0.022 31.794 31.823 -0.012 0.000 0.887 14 V HN 0.347 nan 8.190 nan 0.000 0.476 15 I N 2.086 122.684 120.570 0.047 0.000 3.976 15 I HA 0.708 4.874 4.170 -0.005 0.000 0.337 15 I C 0.696 176.732 176.117 -0.135 0.000 1.359 15 I CA 0.310 61.689 61.300 0.132 0.000 1.098 15 I CB 0.410 38.499 38.000 0.148 0.000 1.027 15 I HN 0.667 nan 8.210 nan 0.000 0.394 16 G N 0.651 109.320 108.800 -0.219 0.000 2.321 16 G HA2 0.442 4.399 3.960 -0.005 0.000 0.298 16 G HA3 0.442 4.399 3.960 -0.005 0.000 0.298 16 G C -0.967 173.792 174.900 -0.235 0.000 1.385 16 G CA -0.091 44.825 45.100 -0.306 0.000 0.856 16 G HN 0.296 nan 8.290 nan 0.000 0.584 17 K N -0.587 119.693 120.400 -0.199 0.000 3.705 17 K HA 0.614 4.931 4.320 -0.005 0.000 0.259 17 K C 1.825 178.370 176.600 -0.092 0.000 0.995 17 K CA 1.334 57.547 56.287 -0.124 0.000 1.722 17 K CB -1.022 31.424 32.500 -0.089 0.000 3.149 17 K HN 0.946 nan 8.250 nan 0.000 0.897 18 D N -0.339 120.022 120.400 -0.065 0.000 2.280 18 D HA -0.173 4.464 4.640 -0.005 0.000 0.206 18 D C 0.766 177.033 176.300 -0.056 0.000 0.988 18 D CA 2.286 56.259 54.000 -0.045 0.000 0.886 18 D CB 0.140 40.919 40.800 -0.034 0.000 0.914 18 D HN 0.507 nan 8.370 nan 0.000 0.473 19 N N -2.002 116.646 118.700 -0.087 0.000 2.351 19 N HA -0.009 4.727 4.740 -0.005 0.000 0.327 19 N C -1.038 174.390 175.510 -0.138 0.000 0.832 19 N CA -0.095 52.900 53.050 -0.092 0.000 0.596 19 N CB 0.028 38.473 38.487 -0.070 0.000 2.321 19 N HN 0.076 nan 8.380 nan 0.000 1.009 20 N N -0.088 118.509 118.700 -0.172 0.000 2.531 20 N HA 0.488 5.225 4.740 -0.005 0.000 0.290 20 N C -1.082 174.210 175.510 -0.364 0.000 1.257 20 N CA -0.595 52.313 53.050 -0.236 0.000 0.863 20 N CB 1.202 39.570 38.487 -0.199 0.000 1.320 20 N HN -0.110 nan 8.380 nan 0.000 0.538 21 L N 2.017 122.940 121.223 -0.501 0.000 2.513 21 L HA 0.146 4.483 4.340 -0.005 0.000 0.272 21 L C -1.362 175.019 176.870 -0.815 0.000 1.187 21 L CA -0.723 53.581 54.840 -0.894 0.000 0.895 21 L CB 0.223 41.642 42.059 -1.067 0.000 1.147 21 L HN 0.612 nan 8.230 nan 0.000 0.483 22 P HA -0.067 nan 4.420 nan 0.000 0.226 22 P C -1.180 175.767 177.300 -0.589 0.000 1.153 22 P CA 0.653 63.427 63.100 -0.543 0.000 0.777 22 P CB 0.062 31.564 31.700 -0.331 0.000 0.794 23 W N -1.173 119.718 121.300 -0.682 0.000 2.864 23 W HA 0.630 5.287 4.660 -0.005 0.000 0.343 23 W C -0.551 175.807 176.519 -0.268 0.000 1.109 23 W CA -1.450 55.546 57.345 -0.582 0.000 1.192 23 W CB 1.039 29.988 29.460 -0.851 0.000 1.426 23 W HN -0.454 nan 8.180 nan 0.000 0.529 24 R N 3.284 123.828 120.500 0.073 0.000 2.320 24 R HA 0.559 4.896 4.340 -0.005 0.000 0.319 24 R C -1.551 174.820 176.300 0.118 0.000 0.969 24 R CA -0.551 55.566 56.100 0.028 0.000 0.857 24 R CB 0.345 30.660 30.300 0.026 0.000 1.160 24 R HN 0.868 nan 8.270 nan 0.000 0.491 25 L N 7.019 128.301 121.223 0.099 0.000 2.514 25 L HA 0.352 4.689 4.340 -0.005 0.000 0.257 25 L C -2.102 174.818 176.870 0.084 0.000 1.101 25 L CA -1.752 53.147 54.840 0.098 0.000 0.911 25 L CB 2.132 44.196 42.059 0.009 0.000 1.162 25 L HN 0.444 nan 8.230 nan 0.000 0.477 26 P HA -0.148 nan 4.420 nan 0.000 0.216 26 P C 1.760 179.131 177.300 0.118 0.000 1.153 26 P CA 0.990 64.137 63.100 0.078 0.000 0.848 26 P CB 0.414 32.149 31.700 0.059 0.000 0.787 27 S N -0.700 115.088 115.700 0.147 0.000 2.402 27 S HA -0.235 4.232 4.470 -0.005 0.000 0.233 27 S C 2.042 176.817 174.600 0.291 0.000 1.030 27 S CA 1.340 59.658 58.200 0.198 0.000 1.003 27 S CB -0.778 62.547 63.200 0.209 0.000 0.813 27 S HN 0.058 nan 8.310 nan 0.000 0.477 28 E N 0.832 121.201 120.200 0.281 0.000 2.076 28 E HA -0.003 4.344 4.350 -0.005 0.000 0.190 28 E C 1.972 178.750 176.600 0.297 0.000 0.979 28 E CA 0.784 57.394 56.400 0.350 0.000 0.807 28 E CB -0.263 29.488 29.700 0.085 0.000 0.761 28 E HN 0.593 nan 8.360 nan 0.000 0.454 29 L N 0.768 122.099 121.223 0.181 0.000 2.465 29 L HA -0.117 4.220 4.340 -0.005 0.000 0.224 29 L C 2.534 179.476 176.870 0.120 0.000 1.145 29 L CA 0.573 55.493 54.840 0.134 0.000 0.834 29 L CB -0.251 41.853 42.059 0.076 0.000 0.944 29 L HN 0.124 nan 8.230 nan 0.000 0.451 30 Q N 0.184 120.069 119.800 0.141 0.000 2.036 30 Q HA -0.214 4.123 4.340 -0.005 0.000 0.195 30 Q C 2.226 178.278 176.000 0.087 0.000 0.971 30 Q CA 1.409 57.272 55.803 0.100 0.000 0.826 30 Q CB -0.440 28.363 28.738 0.109 0.000 0.896 30 Q HN 0.430 nan 8.270 nan 0.000 0.449 31 Y N -0.010 120.292 120.300 0.003 0.000 2.193 31 Y HA -0.246 4.301 4.550 -0.005 0.000 0.285 31 Y C 1.663 177.479 175.900 -0.139 0.000 1.166 31 Y CA 1.732 59.753 58.100 -0.132 0.000 1.181 31 Y CB -0.191 38.044 38.460 -0.375 0.000 0.976 31 Y HN 0.038 nan 8.280 nan 0.000 0.520 32 V N 1.147 121.112 119.914 0.085 0.000 2.237 32 V HA -0.340 3.777 4.120 -0.005 0.000 0.245 32 V C 2.475 178.480 176.094 -0.147 0.000 1.046 32 V CA 2.407 64.702 62.300 -0.008 0.000 1.007 32 V CB -0.896 31.024 31.823 0.161 0.000 0.638 32 V HN 0.420 nan 8.190 nan 0.000 0.445 33 K N 0.633 120.994 120.400 -0.065 0.000 2.020 33 K HA -0.301 4.016 4.320 -0.005 0.000 0.212 33 K C 2.310 178.810 176.600 -0.166 0.000 1.050 33 K CA 2.376 58.605 56.287 -0.097 0.000 0.929 33 K CB -0.329 32.146 32.500 -0.042 0.000 0.714 33 K HN 0.379 nan 8.250 nan 0.000 0.443 34 K N -0.357 119.937 120.400 -0.176 0.000 2.147 34 K HA -0.114 4.203 4.320 -0.005 0.000 0.205 34 K C 1.611 178.049 176.600 -0.271 0.000 1.049 34 K CA 1.839 58.012 56.287 -0.190 0.000 0.936 34 K CB -0.006 32.397 32.500 -0.162 0.000 0.722 34 K HN 0.251 nan 8.250 nan 0.000 0.446 35 T N -0.526 113.761 114.554 -0.444 0.000 2.809 35 T HA -0.106 4.241 4.350 -0.005 0.000 0.260 35 T C 1.811 176.195 174.700 -0.527 0.000 1.039 35 T CA 1.767 63.542 62.100 -0.541 0.000 1.141 35 T CB -0.276 68.084 68.868 -0.847 0.000 0.869 35 T HN 0.321 nan 8.240 nan 0.000 0.437 36 T N 0.967 115.127 114.554 -0.656 0.000 3.100 36 T HA 0.174 4.521 4.350 -0.005 0.000 0.253 36 T C 0.710 175.312 174.700 -0.164 0.000 1.118 36 T CA -0.216 61.405 62.100 -0.798 0.000 1.058 36 T CB -0.521 67.803 68.868 -0.905 0.000 0.953 36 T HN 0.046 nan 8.240 nan 0.000 0.515 37 M N 1.619 121.138 119.600 -0.134 0.000 2.290 37 M HA 0.352 4.829 4.480 -0.005 0.000 0.356 37 M C 1.372 177.580 176.300 -0.153 0.000 1.448 37 M CA 0.665 55.900 55.300 -0.108 0.000 0.993 37 M CB -0.539 31.996 32.600 -0.108 0.000 1.934 37 M HN 0.360 nan 8.290 nan 0.000 0.461 38 G N 2.971 111.648 108.800 -0.205 0.000 2.176 38 G HA2 -0.198 3.758 3.960 -0.005 0.000 0.253 38 G HA3 -0.198 3.758 3.960 -0.005 0.000 0.253 38 G C -0.046 174.588 174.900 -0.444 0.000 0.979 38 G CA 0.223 45.123 45.100 -0.333 0.000 0.641 38 G HN 0.885 nan 8.290 nan 0.000 0.530 39 H N 0.293 119.384 119.070 0.035 0.000 2.524 39 H HA 0.427 4.980 4.556 -0.005 0.000 0.353 39 H C -2.563 172.815 175.328 0.083 0.000 1.136 39 H CA -1.944 54.182 56.048 0.130 0.000 1.193 39 H CB 1.918 31.925 29.762 0.409 0.000 1.558 39 H HN 0.035 nan 8.280 nan 0.000 0.515 40 P HA -0.026 nan 4.420 nan 0.000 0.267 40 P C -0.552 176.795 177.300 0.078 0.000 1.200 40 P CA -0.164 62.989 63.100 0.089 0.000 0.772 40 P CB 0.575 32.324 31.700 0.081 0.000 0.855 41 L N 4.310 125.502 121.223 -0.051 0.000 2.316 41 L HA 0.313 4.650 4.340 -0.005 0.000 0.280 41 L C -0.281 176.528 176.870 -0.101 0.000 1.006 41 L CA -0.030 54.716 54.840 -0.157 0.000 0.836 41 L CB 0.704 42.510 42.059 -0.421 0.000 1.221 41 L HN 0.234 nan 8.230 nan 0.000 0.418 42 I N 5.378 125.904 120.570 -0.073 0.000 2.291 42 I HA 0.403 4.570 4.170 -0.005 0.000 0.290 42 I C 0.139 176.193 176.117 -0.106 0.000 1.050 42 I CA -0.066 61.149 61.300 -0.142 0.000 1.245 42 I CB 0.408 38.202 38.000 -0.344 0.000 1.405 42 I HN 0.669 nan 8.210 nan 0.000 0.478 43 M N 3.928 123.497 119.600 -0.053 0.000 2.593 43 M HA 0.800 5.277 4.480 -0.005 0.000 0.290 43 M C -0.097 176.187 176.300 -0.026 0.000 1.244 43 M CA -0.619 54.679 55.300 -0.004 0.000 0.857 43 M CB 2.319 34.999 32.600 0.134 0.000 1.738 43 M HN 0.370 nan 8.290 nan 0.000 0.461 44 G N 0.517 109.294 108.800 -0.039 0.000 2.634 44 G HA2 0.462 4.418 3.960 -0.005 0.000 0.255 44 G HA3 0.462 4.418 3.960 -0.005 0.000 0.255 44 G C 0.761 175.643 174.900 -0.030 0.000 1.205 44 G CA 0.066 45.134 45.100 -0.053 0.000 0.884 44 G HN 1.125 nan 8.290 nan 0.000 0.549 45 R N 0.160 120.588 120.500 -0.119 0.000 2.070 45 R HA -0.050 4.287 4.340 -0.005 0.000 0.233 45 R C 2.127 178.438 176.300 0.017 0.000 1.137 45 R CA 1.963 57.967 56.100 -0.160 0.000 0.945 45 R CB -0.970 29.071 30.300 -0.431 0.000 0.845 45 R HN 0.476 nan 8.270 nan 0.000 0.430 46 K N 0.788 121.177 120.400 -0.018 0.000 2.432 46 K HA 0.017 4.334 4.320 -0.005 0.000 0.196 46 K C 1.410 178.012 176.600 0.003 0.000 1.038 46 K CA 0.595 56.884 56.287 0.003 0.000 0.986 46 K CB -0.118 32.371 32.500 -0.018 0.000 0.782 46 K HN 0.547 nan 8.250 nan 0.000 0.485 47 N N 0.153 118.862 118.700 0.014 0.000 2.251 47 N HA -0.133 4.603 4.740 -0.005 0.000 0.181 47 N C 1.746 177.290 175.510 0.057 0.000 1.019 47 N CA 0.526 53.583 53.050 0.010 0.000 0.862 47 N CB 0.033 38.519 38.487 -0.001 0.000 0.992 47 N HN 0.150 nan 8.380 nan 0.000 0.429 48 Y N 2.069 122.369 120.300 0.001 0.000 2.165 48 Y HA -0.106 4.440 4.550 -0.005 0.000 0.286 48 Y C 1.972 177.888 175.900 0.028 0.000 1.155 48 Y CA 1.724 59.841 58.100 0.029 0.000 1.164 48 Y CB -0.190 38.295 38.460 0.042 0.000 0.978 48 Y HN 0.115 nan 8.280 nan 0.000 0.513 49 E N -0.149 120.050 120.200 -0.001 0.000 2.274 49 E HA -0.105 4.242 4.350 -0.005 0.000 0.194 49 E C 2.266 178.792 176.600 -0.123 0.000 0.996 49 E CA 0.554 56.905 56.400 -0.082 0.000 0.840 49 E CB -0.163 29.571 29.700 0.056 0.000 0.772 49 E HN 0.609 nan 8.360 nan 0.000 0.491 50 A N 1.153 123.914 122.820 -0.098 0.000 1.855 50 A HA -0.162 4.154 4.320 -0.005 0.000 0.215 50 A C 2.103 179.602 177.584 -0.142 0.000 1.191 50 A CA 0.973 52.943 52.037 -0.111 0.000 0.613 50 A CB -0.460 18.481 19.000 -0.099 0.000 0.829 50 A HN 0.088 nan 8.150 nan 0.000 0.442 51 I N -0.980 119.500 120.570 -0.149 0.000 2.151 51 I HA -0.144 4.023 4.170 -0.005 0.000 0.243 51 I C 2.250 178.238 176.117 -0.216 0.000 1.080 51 I CA 2.169 63.378 61.300 -0.151 0.000 1.339 51 I CB -0.335 37.593 38.000 -0.120 0.000 1.039 51 I HN 0.591 nan 8.210 nan 0.000 0.409 52 G N -1.297 107.291 108.800 -0.352 0.000 2.397 52 G HA2 -0.183 3.773 3.960 -0.005 0.000 0.211 52 G HA3 -0.183 3.773 3.960 -0.005 0.000 0.211 52 G C 0.696 175.377 174.900 -0.364 0.000 1.077 52 G CA 0.304 45.225 45.100 -0.300 0.000 0.649 52 G HN 0.645 nan 8.290 nan 0.000 0.511 53 R N 0.087 120.381 120.500 -0.343 0.000 2.817 53 R HA 0.857 5.194 4.340 -0.005 0.000 0.268 53 R C -3.323 172.934 176.300 -0.071 0.000 1.027 53 R CA -0.735 55.258 56.100 -0.180 0.000 0.928 53 R CB -0.124 30.134 30.300 -0.071 0.000 1.228 53 R HN 0.251 nan 8.270 nan 0.000 0.469 54 P HA 0.320 nan 4.420 nan 0.000 0.276 54 P C -0.663 176.670 177.300 0.055 0.000 1.264 54 P CA -0.360 62.849 63.100 0.182 0.000 0.769 54 P CB 0.364 32.151 31.700 0.145 0.000 0.840 55 L N 6.771 128.009 121.223 0.025 0.000 2.500 55 L HA 0.168 4.504 4.340 -0.005 0.000 0.272 55 L C -1.855 174.990 176.870 -0.040 0.000 1.149 55 L CA -1.638 53.185 54.840 -0.028 0.000 0.897 55 L CB -0.202 41.812 42.059 -0.075 0.000 1.178 55 L HN 0.187 nan 8.230 nan 0.000 0.473 56 P HA 0.188 nan 4.420 nan 0.000 0.276 56 P C 0.748 178.018 177.300 -0.050 0.000 1.235 56 P CA 0.181 63.261 63.100 -0.034 0.000 0.772 56 P CB 1.268 32.953 31.700 -0.026 0.000 0.871 57 G N 2.207 110.977 108.800 -0.050 0.000 2.211 57 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.201 57 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.201 57 G C 0.109 174.965 174.900 -0.073 0.000 0.997 57 G CA -0.508 44.556 45.100 -0.061 0.000 0.652 57 G HN 0.565 nan 8.290 nan 0.000 0.500 58 R N -0.600 119.858 120.500 -0.071 0.000 2.837 58 R HA 0.664 5.000 4.340 -0.005 0.000 0.271 58 R C -0.179 176.089 176.300 -0.053 0.000 0.993 58 R CA -1.048 55.010 56.100 -0.070 0.000 0.931 58 R CB 1.143 31.386 30.300 -0.095 0.000 1.206 58 R HN 0.108 nan 8.270 nan 0.000 0.474 59 R N 1.636 122.113 120.500 -0.037 0.000 2.309 59 R HA 0.097 4.434 4.340 -0.005 0.000 0.331 59 R C -0.479 175.794 176.300 -0.045 0.000 1.116 59 R CA -0.012 56.069 56.100 -0.031 0.000 0.970 59 R CB -0.098 30.195 30.300 -0.013 0.000 1.024 59 R HN 0.416 nan 8.270 nan 0.000 0.472 60 N N 4.493 123.162 118.700 -0.050 0.000 2.416 60 N HA 0.036 4.773 4.740 -0.005 0.000 0.271 60 N C -0.375 175.089 175.510 -0.076 0.000 1.245 60 N CA 0.474 53.488 53.050 -0.060 0.000 0.940 60 N CB 0.782 39.251 38.487 -0.031 0.000 1.175 60 N HN 0.330 nan 8.380 nan 0.000 0.483 61 I N 4.474 124.998 120.570 -0.076 0.000 2.389 61 I HA 0.380 4.546 4.170 -0.005 0.000 0.288 61 I C 0.128 176.190 176.117 -0.092 0.000 0.999 61 I CA -0.583 60.669 61.300 -0.081 0.000 1.129 61 I CB 1.291 39.254 38.000 -0.061 0.000 1.288 61 I HN 0.240 nan 8.210 nan 0.000 0.444 62 I N 6.397 126.902 120.570 -0.108 0.000 2.607 62 I HA 0.469 4.636 4.170 -0.005 0.000 0.305 62 I C -0.522 175.534 176.117 -0.103 0.000 0.995 62 I CA -1.053 60.184 61.300 -0.105 0.000 1.148 62 I CB 2.189 40.112 38.000 -0.127 0.000 1.323 62 I HN 0.140 nan 8.210 nan 0.000 0.461 63 V N 3.177 123.035 119.914 -0.094 0.000 2.407 63 V HA 0.528 4.645 4.120 -0.005 0.000 0.291 63 V C -0.212 175.830 176.094 -0.086 0.000 1.018 63 V CA -0.343 61.919 62.300 -0.063 0.000 0.842 63 V CB 1.385 33.211 31.823 0.005 0.000 0.996 63 V HN 0.837 nan 8.190 nan 0.000 0.426 64 T N 4.008 118.543 114.554 -0.032 0.000 2.956 64 T HA 0.442 4.788 4.350 -0.005 0.000 0.312 64 T C -0.322 174.415 174.700 0.062 0.000 1.151 64 T CA -0.717 61.353 62.100 -0.050 0.000 1.024 64 T CB 1.565 70.300 68.868 -0.221 0.000 1.140 64 T HN 0.831 nan 8.240 nan 0.000 0.473 65 R N 2.917 123.411 120.500 -0.010 0.000 2.478 65 R HA -0.064 4.272 4.340 -0.005 0.000 0.281 65 R C -0.095 176.145 176.300 -0.100 0.000 0.939 65 R CA 0.331 56.416 56.100 -0.025 0.000 1.120 65 R CB -0.057 30.219 30.300 -0.039 0.000 0.885 65 R HN 0.540 nan 8.270 nan 0.000 0.415 66 N N 3.491 122.116 118.700 -0.125 0.000 2.377 66 N HA -0.107 4.630 4.740 -0.005 0.000 0.299 66 N C -0.562 174.693 175.510 -0.425 0.000 1.251 66 N CA 0.653 53.476 53.050 -0.378 0.000 1.130 66 N CB 0.068 38.471 38.487 -0.140 0.000 1.487 66 N HN 0.552 nan 8.380 nan 0.000 0.490 67 E N -0.555 119.318 120.200 -0.545 0.000 4.087 67 E HA 0.668 5.015 4.350 -0.005 0.000 0.195 67 E C 0.576 177.053 176.600 -0.206 0.000 0.963 67 E CA -0.476 55.773 56.400 -0.252 0.000 1.167 67 E CB 0.289 29.924 29.700 -0.109 0.000 1.838 67 E HN 0.192 nan 8.360 nan 0.000 0.390 68 G N 0.097 108.870 108.800 -0.044 0.000 4.716 68 G HA2 0.113 4.070 3.960 -0.005 0.000 0.282 68 G HA3 0.113 4.070 3.960 -0.005 0.000 0.282 68 G C -1.382 173.566 174.900 0.080 0.000 1.173 68 G CA -0.269 44.864 45.100 0.055 0.000 0.913 68 G HN 0.237 nan 8.290 nan 0.000 0.566 69 Y N 1.665 121.879 120.300 -0.144 0.000 2.452 69 Y HA 0.561 5.108 4.550 -0.005 0.000 0.348 69 Y C -0.491 175.239 175.900 -0.284 0.000 0.985 69 Y CA -0.661 57.373 58.100 -0.110 0.000 1.214 69 Y CB 0.299 38.723 38.460 -0.060 0.000 1.136 69 Y HN 0.316 nan 8.280 nan 0.000 0.523 70 H N 4.030 122.844 119.070 -0.426 0.000 2.609 70 H HA 0.586 5.139 4.556 -0.005 0.000 0.344 70 H C -1.219 173.815 175.328 -0.489 0.000 1.040 70 H CA -0.819 55.023 56.048 -0.344 0.000 1.216 70 H CB 1.901 31.570 29.762 -0.154 0.000 1.529 70 H HN 0.541 nan 8.280 nan 0.000 0.519 71 V N 2.382 122.106 119.914 -0.318 0.000 2.823 71 V HA 0.398 4.515 4.120 -0.005 0.000 0.312 71 V C -0.474 175.552 176.094 -0.113 0.000 1.072 71 V CA -0.812 61.339 62.300 -0.249 0.000 0.937 71 V CB 2.044 33.676 31.823 -0.319 0.000 1.013 71 V HN 0.772 nan 8.190 nan 0.000 0.430 72 E N 3.311 123.480 120.200 -0.051 0.000 2.383 72 E HA 0.528 4.875 4.350 -0.005 0.000 0.264 72 E C 1.099 177.694 176.600 -0.009 0.000 1.050 72 E CA 1.374 57.761 56.400 -0.021 0.000 0.896 72 E CB 0.992 30.689 29.700 -0.005 0.000 0.982 72 E HN 1.459 nan 8.360 nan 0.000 0.424 73 G N 2.160 110.954 108.800 -0.011 0.000 2.189 73 G HA2 -0.298 3.658 3.960 -0.005 0.000 0.267 73 G HA3 -0.298 3.658 3.960 -0.005 0.000 0.267 73 G C 0.133 175.020 174.900 -0.022 0.000 0.975 73 G CA 0.420 45.517 45.100 -0.005 0.000 0.644 73 G HN 0.583 nan 8.290 nan 0.000 0.537 74 C N 0.515 119.781 119.300 -0.057 0.000 2.561 74 C HA 0.704 5.161 4.460 -0.005 0.000 0.319 74 C C 0.238 175.177 174.990 -0.085 0.000 1.198 74 C CA -1.138 57.819 59.018 -0.101 0.000 1.665 74 C CB 1.806 29.402 27.740 -0.239 0.000 2.258 74 C HN 0.503 nan 8.230 nan 0.000 0.493 75 E N 0.720 120.872 120.200 -0.080 0.000 2.266 75 E HA 0.498 4.845 4.350 -0.005 0.000 0.277 75 E C -1.189 175.355 176.600 -0.094 0.000 1.018 75 E CA -0.365 55.995 56.400 -0.067 0.000 0.840 75 E CB 1.531 31.199 29.700 -0.053 0.000 1.082 75 E HN 0.414 nan 8.360 nan 0.000 0.395 76 V N 2.145 121.994 119.914 -0.108 0.000 2.326 76 V HA 0.470 4.587 4.120 -0.005 0.000 0.281 76 V C -0.124 175.747 176.094 -0.372 0.000 1.015 76 V CA -0.629 61.575 62.300 -0.161 0.000 0.823 76 V CB 1.019 32.778 31.823 -0.106 0.000 1.009 76 V HN 0.749 nan 8.190 nan 0.000 0.436 77 A N 3.246 125.850 122.820 -0.360 0.000 2.320 77 A HA 0.794 5.111 4.320 -0.005 0.000 0.334 77 A C 0.259 177.545 177.584 -0.497 0.000 1.147 77 A CA -0.480 51.286 52.037 -0.452 0.000 0.820 77 A CB 0.765 19.650 19.000 -0.191 0.000 1.218 77 A HN 0.897 nan 8.150 nan 0.000 0.482 78 H N 0.116 119.164 119.070 -0.037 0.000 3.058 78 H HA 0.349 4.902 4.556 -0.005 0.000 0.266 78 H C -0.328 174.970 175.328 -0.049 0.000 1.135 78 H CA 0.340 56.362 56.048 -0.043 0.000 1.174 78 H CB 0.628 30.367 29.762 -0.038 0.000 1.581 78 H HN 0.467 nan 8.280 nan 0.000 0.553 79 S N -0.481 115.213 115.700 -0.010 0.000 2.638 79 S HA 0.284 4.751 4.470 -0.005 0.000 0.274 79 S C 1.121 175.614 174.600 -0.177 0.000 1.157 79 S CA -0.542 57.617 58.200 -0.068 0.000 0.826 79 S CB 2.739 65.911 63.200 -0.047 0.000 1.139 79 S HN -0.112 nan 8.310 nan 0.000 0.474 80 V N 1.659 121.376 119.914 -0.329 0.000 2.407 80 V HA -0.097 4.020 4.120 -0.005 0.000 0.245 80 V C 2.278 177.978 176.094 -0.656 0.000 1.041 80 V CA 2.218 64.087 62.300 -0.718 0.000 1.040 80 V CB -0.650 30.617 31.823 -0.926 0.000 0.671 80 V HN 0.991 nan 8.190 nan 0.000 0.455 81 E N 0.724 120.741 120.200 -0.305 0.000 2.516 81 E HA -0.099 4.248 4.350 -0.005 0.000 0.199 81 E C 1.706 178.273 176.600 -0.056 0.000 1.069 81 E CA 1.112 57.452 56.400 -0.102 0.000 0.876 81 E CB -0.053 29.634 29.700 -0.020 0.000 0.843 81 E HN 0.646 nan 8.360 nan 0.000 0.530 82 E N 1.202 121.339 120.200 -0.104 0.000 2.075 82 E HA 0.017 4.364 4.350 -0.005 0.000 0.190 82 E C 2.094 178.666 176.600 -0.048 0.000 0.969 82 E CA 0.958 57.321 56.400 -0.062 0.000 0.815 82 E CB -0.768 28.881 29.700 -0.086 0.000 0.776 82 E HN 0.169 nan 8.360 nan 0.000 0.457 83 V N 0.133 119.996 119.914 -0.085 0.000 2.427 83 V HA -0.121 3.996 4.120 -0.005 0.000 0.248 83 V C 2.317 178.487 176.094 0.127 0.000 1.051 83 V CA 1.469 63.766 62.300 -0.005 0.000 1.048 83 V CB -0.661 31.199 31.823 0.060 0.000 0.666 83 V HN 0.568 nan 8.190 nan 0.000 0.456 84 F N 0.498 120.476 119.950 0.046 0.000 2.325 84 F HA -0.018 4.506 4.527 -0.006 0.000 0.299 84 F C 2.371 178.174 175.800 0.005 0.000 1.090 84 F CA 1.230 59.238 58.000 0.013 0.000 1.392 84 F CB -0.742 38.225 39.000 -0.055 0.000 1.053 84 F HN 0.271 nan 8.300 nan 0.000 0.521 85 E N 0.776 121.079 120.200 0.172 0.000 2.072 85 E HA -0.115 4.232 4.350 -0.005 0.000 0.190 85 E C 2.094 178.739 176.600 0.075 0.000 0.982 85 E CA 1.236 57.694 56.400 0.096 0.000 0.803 85 E CB -0.463 29.271 29.700 0.056 0.000 0.755 85 E HN 0.384 nan 8.360 nan 0.000 0.453 86 L N -0.406 120.858 121.223 0.068 0.000 2.044 86 L HA -0.093 4.244 4.340 -0.005 0.000 0.205 86 L C 1.788 178.697 176.870 0.066 0.000 1.075 86 L CA 1.045 55.913 54.840 0.047 0.000 0.747 86 L CB -0.215 41.857 42.059 0.020 0.000 0.903 86 L HN 0.203 nan 8.230 nan 0.000 0.435 87 C N 0.139 119.504 119.300 0.108 0.000 2.396 87 C HA 0.027 4.484 4.460 -0.005 0.000 0.334 87 C C 2.296 177.349 174.990 0.106 0.000 1.313 87 C CA -0.560 58.527 59.018 0.115 0.000 1.719 87 C CB -1.528 26.308 27.740 0.160 0.000 1.893 87 C HN 0.392 nan 8.230 nan 0.000 0.589 88 K N 1.610 122.062 120.400 0.087 0.000 2.360 88 K HA -0.102 4.215 4.320 -0.005 0.000 0.201 88 K C 0.887 177.509 176.600 0.038 0.000 1.046 88 K CA 1.259 57.582 56.287 0.060 0.000 0.945 88 K CB 0.001 32.533 32.500 0.053 0.000 0.750 88 K HN 0.437 nan 8.250 nan 0.000 0.464 89 N N 0.929 119.653 118.700 0.040 0.000 2.200 89 N HA 0.058 4.795 4.740 -0.005 0.000 0.224 89 N C -0.730 174.802 175.510 0.037 0.000 1.179 89 N CA 0.049 53.118 53.050 0.031 0.000 0.877 89 N CB 0.723 39.225 38.487 0.025 0.000 1.072 89 N HN 0.185 nan 8.380 nan 0.000 0.519 90 E N 0.899 121.129 120.200 0.050 0.000 2.283 90 E HA 0.057 4.404 4.350 -0.005 0.000 0.267 90 E C 1.132 177.770 176.600 0.063 0.000 1.045 90 E CA -0.138 56.302 56.400 0.068 0.000 0.884 90 E CB 1.344 31.099 29.700 0.090 0.000 1.106 90 E HN 0.228 nan 8.360 nan 0.000 0.408 91 E N 1.089 121.344 120.200 0.091 0.000 2.276 91 E HA -0.044 4.303 4.350 -0.005 0.000 0.193 91 E C 0.030 176.656 176.600 0.044 0.000 0.983 91 E CA 0.651 57.096 56.400 0.076 0.000 0.861 91 E CB 0.676 30.441 29.700 0.108 0.000 0.817 91 E HN 0.560 nan 8.360 nan 0.000 0.485 92 E N 0.656 120.888 120.200 0.054 0.000 2.531 92 E HA 0.283 4.630 4.350 -0.005 0.000 0.323 92 E C -1.061 175.433 176.600 -0.176 0.000 0.908 92 E CA -0.376 55.941 56.400 -0.139 0.000 0.792 92 E CB 0.786 30.291 29.700 -0.326 0.000 1.360 92 E HN 0.264 nan 8.360 nan 0.000 0.394 93 I N 0.235 120.704 120.570 -0.168 0.000 2.607 93 I HA 0.674 4.840 4.170 -0.005 0.000 0.305 93 I C -1.167 174.793 176.117 -0.262 0.000 0.995 93 I CA -0.891 60.371 61.300 -0.062 0.000 1.148 93 I CB 1.142 39.184 38.000 0.070 0.000 1.323 93 I HN 0.269 nan 8.210 nan 0.000 0.461 94 F N 5.081 125.086 119.950 0.092 0.000 2.427 94 F HA 0.483 5.007 4.527 -0.006 0.000 0.348 94 F C -0.098 175.790 175.800 0.147 0.000 1.125 94 F CA -0.950 57.153 58.000 0.173 0.000 0.989 94 F CB 1.377 40.463 39.000 0.143 0.000 1.165 94 F HN 0.209 nan 8.300 nan 0.000 0.442 95 I N 4.045 124.800 120.570 0.308 0.000 2.533 95 I HA -0.072 4.095 4.170 -0.005 0.000 0.284 95 I C 0.463 176.750 176.117 0.284 0.000 1.109 95 I CA 0.346 61.693 61.300 0.078 0.000 1.412 95 I CB -0.285 37.663 38.000 -0.086 0.000 1.396 95 I HN 0.637 nan 8.210 nan 0.000 0.543 96 F N 4.380 124.277 119.950 -0.089 0.000 2.479 96 F HA 0.463 4.987 4.527 -0.005 0.000 0.280 96 F C 1.263 177.002 175.800 -0.101 0.000 0.982 96 F CA 0.392 58.388 58.000 -0.008 0.000 1.276 96 F CB 0.242 39.236 39.000 -0.011 0.000 1.137 96 F HN 0.459 nan 8.300 nan 0.000 0.660 97 G N -1.731 106.961 108.800 -0.180 0.000 2.695 97 G HA2 0.478 4.435 3.960 -0.005 0.000 0.290 97 G HA3 0.478 4.435 3.960 -0.005 0.000 0.290 97 G C -0.828 173.847 174.900 -0.374 0.000 1.410 97 G CA -0.342 44.588 45.100 -0.284 0.000 0.844 97 G HN 0.743 nan 8.290 nan 0.000 0.478 98 G N -1.333 107.315 108.800 -0.255 0.000 3.436 98 G HA2 0.365 4.322 3.960 -0.005 0.000 0.685 98 G HA3 0.365 4.322 3.960 -0.005 0.000 0.685 98 G C 0.863 175.654 174.900 -0.181 0.000 1.039 98 G CA 0.505 45.501 45.100 -0.173 0.000 0.879 98 G HN 1.967 nan 8.290 nan 0.000 0.478 99 A N 2.011 124.857 122.820 0.043 0.000 1.933 99 A HA -0.036 4.281 4.320 -0.005 0.000 0.218 99 A C 2.264 179.924 177.584 0.126 0.000 1.175 99 A CA 2.298 54.455 52.037 0.199 0.000 0.628 99 A CB -0.244 18.873 19.000 0.195 0.000 0.814 99 A HN 0.895 nan 8.150 nan 0.000 0.444 100 Q N -0.522 119.312 119.800 0.058 0.000 2.230 100 Q HA -0.011 4.326 4.340 -0.005 0.000 0.202 100 Q C 1.750 177.789 176.000 0.064 0.000 0.963 100 Q CA 0.864 56.702 55.803 0.058 0.000 0.866 100 Q CB -0.185 28.574 28.738 0.035 0.000 0.931 100 Q HN 0.581 nan 8.270 nan 0.000 0.452 101 I N -0.180 120.386 120.570 -0.006 0.000 2.315 101 I HA -0.218 3.949 4.170 -0.005 0.000 0.248 101 I C 1.725 177.879 176.117 0.061 0.000 1.117 101 I CA 1.454 62.756 61.300 0.003 0.000 1.404 101 I CB -1.051 36.843 38.000 -0.176 0.000 1.071 101 I HN 0.185 nan 8.210 nan 0.000 0.419 102 Y N 1.553 121.869 120.300 0.026 0.000 2.242 102 Y HA -0.170 4.377 4.550 -0.005 0.000 0.291 102 Y C 2.444 178.442 175.900 0.163 0.000 1.137 102 Y CA 0.845 58.892 58.100 -0.088 0.000 1.181 102 Y CB -0.753 37.623 38.460 -0.139 0.000 0.989 102 Y HN 0.234 nan 8.280 nan 0.000 0.527 103 D N -0.209 120.353 120.400 0.270 0.000 2.144 103 D HA -0.136 4.501 4.640 -0.005 0.000 0.200 103 D C 2.285 178.716 176.300 0.218 0.000 0.978 103 D CA 0.942 55.066 54.000 0.206 0.000 0.833 103 D CB -0.328 40.542 40.800 0.118 0.000 0.961 103 D HN 0.310 nan 8.370 nan 0.000 0.470 104 L N -0.676 120.680 121.223 0.222 0.000 2.093 104 L HA -0.109 4.228 4.340 -0.005 0.000 0.208 104 L C 1.555 178.500 176.870 0.124 0.000 1.085 104 L CA 0.969 55.878 54.840 0.116 0.000 0.755 104 L CB -0.190 41.905 42.059 0.059 0.000 0.904 104 L HN -0.035 nan 8.230 nan 0.000 0.435 105 F N -1.779 118.397 119.950 0.376 0.000 2.639 105 F HA 0.067 4.590 4.527 -0.006 0.000 0.302 105 F C 1.568 177.813 175.800 0.742 0.000 1.097 105 F CA -0.354 58.019 58.000 0.623 0.000 1.294 105 F CB 0.287 39.617 39.000 0.550 0.000 1.027 105 F HN -0.078 nan 8.300 nan 0.000 0.550 106 L N 1.820 123.441 121.223 0.663 0.000 2.046 106 L HA -0.023 4.314 4.340 -0.005 0.000 0.208 106 L C -0.623 176.355 176.870 0.180 0.000 1.077 106 L CA 2.049 57.169 54.840 0.467 0.000 0.747 106 L CB -1.432 40.806 42.059 0.297 0.000 0.896 106 L HN -0.091 nan 8.230 nan 0.000 0.432 107 P HA -0.125 nan 4.420 nan 0.000 0.228 107 P C 0.052 177.042 177.300 -0.516 0.000 1.151 107 P CA 1.472 64.300 63.100 -0.454 0.000 0.770 107 P CB -0.060 31.089 31.700 -0.918 0.000 0.786 108 Y N -3.508 116.933 120.300 0.236 0.000 2.527 108 Y HA 0.253 4.800 4.550 -0.005 0.000 0.247 108 Y C 0.842 176.863 175.900 0.202 0.000 1.138 108 Y CA -0.659 57.571 58.100 0.217 0.000 1.228 108 Y CB -0.070 38.588 38.460 0.330 0.000 1.252 108 Y HN -0.306 nan 8.280 nan 0.000 0.531 109 V N 2.485 122.570 119.914 0.284 0.000 2.572 109 V HA 0.036 4.153 4.120 -0.005 0.000 0.291 109 V C 0.147 176.371 176.094 0.217 0.000 1.039 109 V CA 0.831 63.217 62.300 0.143 0.000 1.055 109 V CB 1.044 32.644 31.823 -0.371 0.000 0.969 109 V HN 0.353 nan 8.190 nan 0.000 0.482 110 D N 4.241 124.771 120.400 0.217 0.000 2.597 110 D HA 0.189 4.826 4.640 -0.005 0.000 0.261 110 D C 0.400 176.884 176.300 0.308 0.000 1.023 110 D CA 0.332 54.425 54.000 0.154 0.000 0.927 110 D CB 0.677 41.520 40.800 0.071 0.000 1.168 110 D HN 0.515 nan 8.370 nan 0.000 0.491 111 K N 0.499 121.078 120.400 0.298 0.000 2.385 111 K HA 0.610 4.927 4.320 -0.005 0.000 0.248 111 K C -1.471 175.177 176.600 0.081 0.000 0.955 111 K CA -0.555 55.887 56.287 0.258 0.000 0.816 111 K CB 1.993 34.511 32.500 0.030 0.000 1.250 111 K HN -0.147 nan 8.250 nan 0.000 0.434 112 L N 3.642 124.834 121.223 -0.052 0.000 2.381 112 L HA 0.414 4.751 4.340 -0.005 0.000 0.274 112 L C -1.428 175.409 176.870 -0.055 0.000 0.988 112 L CA -0.891 53.917 54.840 -0.054 0.000 0.824 112 L CB 1.456 43.371 42.059 -0.241 0.000 1.263 112 L HN 0.618 nan 8.230 nan 0.000 0.410 113 Y N 4.187 124.684 120.300 0.329 0.000 2.721 113 Y HA 0.497 5.044 4.550 -0.005 0.000 0.328 113 Y C 0.019 176.095 175.900 0.293 0.000 1.003 113 Y CA -0.493 57.822 58.100 0.359 0.000 1.275 113 Y CB 0.524 39.226 38.460 0.404 0.000 1.097 113 Y HN 0.356 nan 8.280 nan 0.000 0.514 114 I N 2.756 123.557 120.570 0.385 0.000 2.336 114 I HA 0.330 4.497 4.170 -0.005 0.000 0.292 114 I C -0.069 176.246 176.117 0.331 0.000 0.991 114 I CA -0.492 60.955 61.300 0.245 0.000 1.227 114 I CB 1.514 39.608 38.000 0.157 0.000 1.366 114 I HN 0.388 nan 8.210 nan 0.000 0.466 115 T N 6.200 120.889 114.554 0.226 0.000 2.767 115 T HA 0.374 4.721 4.350 -0.005 0.000 0.284 115 T C -0.234 174.518 174.700 0.087 0.000 0.973 115 T CA -0.779 61.434 62.100 0.188 0.000 0.996 115 T CB 0.771 69.722 68.868 0.137 0.000 0.927 115 T HN 0.433 nan 8.240 nan 0.000 0.456 116 K N 3.253 123.753 120.400 0.166 0.000 2.425 116 K HA 0.458 4.775 4.320 -0.005 0.000 0.259 116 K C -0.905 175.752 176.600 0.095 0.000 0.978 116 K CA -0.729 55.637 56.287 0.132 0.000 0.883 116 K CB 1.337 33.994 32.500 0.262 0.000 1.110 116 K HN 0.389 nan 8.250 nan 0.000 0.436 117 I N 3.230 123.728 120.570 -0.119 0.000 2.395 117 I HA 0.058 4.225 4.170 -0.005 0.000 0.289 117 I C 0.437 176.647 176.117 0.155 0.000 1.023 117 I CA -0.475 60.750 61.300 -0.125 0.000 1.350 117 I CB 0.512 38.217 38.000 -0.492 0.000 1.409 117 I HN 0.459 nan 8.210 nan 0.000 0.507 118 H N 5.690 124.811 119.070 0.085 0.000 2.768 118 H HA 0.309 4.863 4.556 -0.004 0.000 0.228 118 H C -0.354 175.019 175.328 0.076 0.000 1.812 118 H CA 0.123 56.217 56.048 0.076 0.000 1.273 118 H CB -0.867 28.969 29.762 0.122 0.000 1.631 118 H HN 0.485 nan 8.280 nan 0.000 0.526 119 H N -0.296 118.725 119.070 -0.083 0.000 3.017 119 H HA 0.603 5.156 4.556 -0.005 0.000 0.346 119 H C -1.338 173.654 175.328 -0.560 0.000 1.286 119 H CA -0.840 54.996 56.048 -0.353 0.000 1.120 119 H CB 2.212 31.628 29.762 -0.577 0.000 1.860 119 H HN 0.275 nan 8.280 nan 0.000 0.542 120 A N 3.592 125.652 122.820 -1.267 0.000 2.293 120 A HA 0.529 4.846 4.320 -0.005 0.000 0.312 120 A C -1.450 175.643 177.584 -0.819 0.000 1.309 120 A CA -0.494 51.085 52.037 -0.762 0.000 0.839 120 A CB -0.370 18.384 19.000 -0.409 0.000 1.155 120 A HN 0.351 nan 8.150 nan 0.000 0.501 121 F N 0.380 120.278 119.950 -0.087 0.000 2.425 121 F HA 0.477 5.002 4.527 -0.004 0.000 0.331 121 F C 0.872 176.696 175.800 0.039 0.000 1.085 121 F CA -0.805 57.218 58.000 0.039 0.000 1.028 121 F CB 1.339 40.431 39.000 0.152 0.000 1.177 121 F HN 0.613 nan 8.300 nan 0.000 0.487 122 E N 1.519 121.854 120.200 0.224 0.000 1.795 122 E HA 0.348 4.695 4.350 -0.005 0.000 0.261 122 E C 0.073 176.739 176.600 0.110 0.000 1.238 122 E CA -0.044 56.443 56.400 0.144 0.000 1.001 122 E CB -0.342 29.426 29.700 0.113 0.000 1.065 122 E HN 0.713 nan 8.360 nan 0.000 0.418 123 G N 2.419 111.264 108.800 0.074 0.000 2.887 123 G HA2 0.397 4.354 3.960 -0.005 0.000 0.277 123 G HA3 0.397 4.354 3.960 -0.005 0.000 0.277 123 G C -0.156 174.706 174.900 -0.063 0.000 1.346 123 G CA -0.099 44.964 45.100 -0.060 0.000 1.058 123 G HN 0.524 nan 8.290 nan 0.000 0.535 124 D N -3.002 117.303 120.400 -0.159 0.000 2.218 124 D HA 0.075 4.712 4.640 -0.005 0.000 0.307 124 D C 0.975 177.289 176.300 0.023 0.000 1.086 124 D CA 0.620 54.647 54.000 0.045 0.000 0.886 124 D CB -0.009 40.832 40.800 0.068 0.000 1.645 124 D HN 0.566 nan 8.370 nan 0.000 0.523 125 T N -0.995 113.454 114.554 -0.174 0.000 2.771 125 T HA 0.608 4.955 4.350 -0.005 0.000 0.291 125 T C -0.588 173.972 174.700 -0.233 0.000 0.954 125 T CA -0.574 61.489 62.100 -0.061 0.000 1.045 125 T CB 0.528 69.374 68.868 -0.037 0.000 0.917 125 T HN -0.025 nan 8.240 nan 0.000 0.484 126 F N 1.933 121.956 119.950 0.121 0.000 2.546 126 F HA 0.566 5.090 4.527 -0.004 0.000 0.320 126 F C -0.144 175.782 175.800 0.209 0.000 1.076 126 F CA -1.801 56.293 58.000 0.156 0.000 0.928 126 F CB 1.642 40.706 39.000 0.106 0.000 1.189 126 F HN 0.638 nan 8.300 nan 0.000 0.465 127 F N 4.941 125.039 119.950 0.246 0.000 2.438 127 F HA 0.464 4.988 4.527 -0.006 0.000 0.356 127 F C -2.113 173.758 175.800 0.118 0.000 1.099 127 F CA -2.859 55.223 58.000 0.137 0.000 1.185 127 F CB 0.317 39.333 39.000 0.027 0.000 1.115 127 F HN 0.235 nan 8.300 nan 0.000 0.526 128 P HA -0.032 nan 4.420 nan 0.000 0.270 128 P C -1.046 175.984 177.300 -0.450 0.000 1.216 128 P CA 0.280 63.133 63.100 -0.410 0.000 0.788 128 P CB 0.451 31.903 31.700 -0.412 0.000 0.883 129 E N 0.413 120.484 120.200 -0.215 0.000 2.232 129 E HA 0.578 4.925 4.350 -0.005 0.000 0.265 129 E C 0.046 176.567 176.600 -0.131 0.000 1.001 129 E CA -0.485 55.832 56.400 -0.139 0.000 0.870 129 E CB 0.963 30.620 29.700 -0.071 0.000 1.175 129 E HN 0.355 nan 8.360 nan 0.000 0.407 130 M N 0.183 119.724 119.600 -0.099 0.000 3.262 130 M HA 0.249 4.725 4.480 -0.005 0.000 0.297 130 M C -1.325 174.961 176.300 -0.023 0.000 1.356 130 M CA -1.004 54.254 55.300 -0.070 0.000 0.757 130 M CB 0.944 33.462 32.600 -0.137 0.000 1.851 130 M HN 0.500 nan 8.290 nan 0.000 0.428 131 D N 0.225 120.654 120.400 0.049 0.000 2.432 131 D HA 0.605 5.242 4.640 -0.005 0.000 0.258 131 D C -0.924 175.428 176.300 0.087 0.000 1.146 131 D CA -0.344 53.708 54.000 0.086 0.000 1.015 131 D CB 0.925 41.811 40.800 0.144 0.000 1.107 131 D HN 0.331 nan 8.370 nan 0.000 0.529 136 K N 2.005 122.664 120.400 0.432 0.000 2.572 136 K HA 0.290 4.607 4.320 -0.005 0.000 0.244 136 K C -0.637 176.166 176.600 0.338 0.000 0.965 136 K CA -0.425 56.044 56.287 0.304 0.000 0.943 136 K CB 1.286 33.865 32.500 0.131 0.000 1.154 136 K HN 0.458 nan 8.250 nan 0.000 0.447 137 E N 3.624 124.011 120.200 0.313 0.000 2.498 137 E HA -0.048 4.298 4.350 -0.005 0.000 0.252 137 E C 0.234 176.829 176.600 -0.009 0.000 1.025 137 E CA -0.062 56.285 56.400 -0.088 0.000 0.938 137 E CB 0.976 30.606 29.700 -0.116 0.000 0.947 137 E HN 0.490 nan 8.360 nan 0.000 0.478 138 V N 6.246 126.155 119.914 -0.007 0.000 3.570 138 V HA 0.309 4.426 4.120 -0.005 0.000 0.257 138 V C -0.506 175.691 176.094 0.170 0.000 1.272 138 V CA 0.263 62.612 62.300 0.082 0.000 1.079 138 V CB 0.194 32.075 31.823 0.097 0.000 0.829 138 V HN 0.588 nan 8.190 nan 0.000 0.454 139 F N 0.034 119.960 119.950 -0.040 0.000 2.608 139 F HA 0.719 5.243 4.527 -0.005 0.000 0.309 139 F C -1.320 174.476 175.800 -0.007 0.000 1.103 139 F CA -0.682 57.322 58.000 0.008 0.000 0.954 139 F CB 2.092 41.129 39.000 0.063 0.000 1.267 139 F HN -0.146 nan 8.300 nan 0.000 0.444 140 V N 5.463 124.819 119.914 -0.929 0.000 2.752 140 V HA 0.602 4.719 4.120 -0.005 0.000 0.302 140 V C -1.856 173.779 176.094 -0.765 0.000 1.133 140 V CA -0.010 61.882 62.300 -0.681 0.000 0.919 140 V CB 1.756 33.409 31.823 -0.284 0.000 1.026 140 V HN 0.991 nan 8.190 nan 0.000 0.429 141 E N 4.350 124.242 120.200 -0.514 0.000 2.367 141 E HA 0.773 5.120 4.350 -0.005 0.000 0.273 141 E C -0.712 175.767 176.600 -0.202 0.000 0.903 141 E CA -0.463 55.780 56.400 -0.263 0.000 0.764 141 E CB 2.224 31.881 29.700 -0.072 0.000 1.252 141 E HN 0.947 nan 8.360 nan 0.000 0.446 142 K N 0.894 121.127 120.400 -0.280 0.000 2.234 142 K HA 0.506 4.823 4.320 -0.005 0.000 0.282 142 K C 0.202 176.380 176.600 -0.704 0.000 1.039 142 K CA 0.055 55.904 56.287 -0.729 0.000 0.928 142 K CB 1.085 33.196 32.500 -0.649 0.000 1.039 142 K HN 0.545 nan 8.250 nan 0.000 0.470 143 G N 1.139 109.258 108.800 -1.134 0.000 2.403 143 G HA2 0.441 4.398 3.960 -0.005 0.000 0.259 143 G HA3 0.441 4.398 3.960 -0.005 0.000 0.259 143 G C -0.056 174.261 174.900 -0.972 0.000 1.244 143 G CA -0.520 43.844 45.100 -1.227 0.000 0.849 143 G HN 0.805 nan 8.290 nan 0.000 0.532 144 L N 2.387 123.355 121.223 -0.425 0.000 2.654 144 L HA 0.213 4.550 4.340 -0.005 0.000 0.271 144 L C 0.509 177.257 176.870 -0.204 0.000 1.169 144 L CA 0.582 55.288 54.840 -0.225 0.000 0.947 144 L CB 0.086 42.127 42.059 -0.030 0.000 1.232 144 L HN 0.334 nan 8.230 nan 0.000 0.486 145 T N 5.415 119.836 114.554 -0.222 0.000 2.874 145 T HA 0.457 4.803 4.350 -0.005 0.000 0.321 145 T C -0.615 174.044 174.700 -0.068 0.000 1.075 145 T CA -0.595 61.431 62.100 -0.124 0.000 0.966 145 T CB 0.314 69.073 68.868 -0.182 0.000 1.001 145 T HN 0.594 nan 8.240 nan 0.000 0.476 146 D N 2.031 122.419 120.400 -0.021 0.000 2.712 146 D HA 0.283 4.920 4.640 -0.005 0.000 0.252 146 D C 0.972 177.257 176.300 -0.025 0.000 1.123 146 D CA -0.686 53.301 54.000 -0.022 0.000 1.109 146 D CB 0.669 41.466 40.800 -0.004 0.000 1.313 146 D HN 0.231 nan 8.370 nan 0.000 0.629 147 E N -0.088 120.098 120.200 -0.023 0.000 2.204 147 E HA -0.071 4.275 4.350 -0.005 0.000 0.194 147 E C 1.609 178.199 176.600 -0.017 0.000 0.989 147 E CA 1.572 57.955 56.400 -0.029 0.000 0.824 147 E CB -0.358 29.329 29.700 -0.022 0.000 0.756 147 E HN 0.459 nan 8.360 nan 0.000 0.477 148 K N 0.750 121.153 120.400 0.005 0.000 2.393 148 K HA 0.158 4.475 4.320 -0.005 0.000 0.193 148 K C 0.427 177.059 176.600 0.054 0.000 1.026 148 K CA 0.324 56.626 56.287 0.025 0.000 1.064 148 K CB -0.161 32.356 32.500 0.030 0.000 0.833 148 K HN 0.051 nan 8.250 nan 0.000 0.521 149 N N 0.912 119.647 118.700 0.058 0.000 2.791 149 N HA 0.183 4.920 4.740 -0.005 0.000 0.265 149 N C -2.894 172.657 175.510 0.069 0.000 1.580 149 N CA -1.553 51.573 53.050 0.128 0.000 0.809 149 N CB 1.710 40.321 38.487 0.207 0.000 1.178 149 N HN -0.006 nan 8.380 nan 0.000 0.499 150 P HA 0.075 nan 4.420 nan 0.000 0.279 150 P C -0.974 175.941 177.300 -0.641 0.000 1.451 150 P CA 0.695 63.588 63.100 -0.345 0.000 0.783 150 P CB -0.432 30.988 31.700 -0.468 0.000 1.490 151 Y N -2.774 117.569 120.300 0.072 0.000 2.571 151 Y HA 0.414 4.960 4.550 -0.005 0.000 0.341 151 Y C 0.498 176.445 175.900 0.079 0.000 1.076 151 Y CA -1.125 57.022 58.100 0.079 0.000 1.029 151 Y CB 1.231 39.773 38.460 0.136 0.000 1.308 151 Y HN -0.413 nan 8.280 nan 0.000 0.461 152 T N 2.488 117.149 114.554 0.178 0.000 2.806 152 T HA 0.651 4.997 4.350 -0.005 0.000 0.290 152 T C -1.319 173.259 174.700 -0.205 0.000 0.966 152 T CA -0.087 61.963 62.100 -0.084 0.000 1.060 152 T CB -0.127 68.721 68.868 -0.033 0.000 0.927 152 T HN 0.576 nan 8.240 nan 0.000 0.485 153 Y N 1.921 121.886 120.300 -0.558 0.000 2.677 153 Y HA 0.694 5.241 4.550 -0.006 0.000 0.334 153 Y C -2.394 173.063 175.900 -0.738 0.000 1.196 153 Y CA -1.805 55.913 58.100 -0.637 0.000 1.059 153 Y CB 0.889 39.078 38.460 -0.451 0.000 1.315 153 Y HN 0.541 nan 8.280 nan 0.000 0.455 154 Y N 0.342 120.436 120.300 -0.344 0.000 2.512 154 Y HA 0.546 5.093 4.550 -0.005 0.000 0.348 154 Y C -1.207 174.401 175.900 -0.487 0.000 0.990 154 Y CA -1.570 56.251 58.100 -0.464 0.000 1.033 154 Y CB 1.838 40.099 38.460 -0.332 0.000 1.259 154 Y HN 0.630 nan 8.280 nan 0.000 0.461 155 Y N 2.782 122.919 120.300 -0.272 0.000 2.316 155 Y HA 0.391 4.938 4.550 -0.005 0.000 0.331 155 Y C 0.218 175.869 175.900 -0.415 0.000 1.083 155 Y CA -0.219 57.713 58.100 -0.280 0.000 1.206 155 Y CB 0.687 38.896 38.460 -0.419 0.000 1.195 155 Y HN 0.462 nan 8.280 nan 0.000 0.497 156 H N 1.842 121.061 119.070 0.249 0.000 2.637 156 H HA 0.556 5.109 4.556 -0.005 0.000 0.363 156 H C -1.253 174.143 175.328 0.113 0.000 1.131 156 H CA -0.838 55.259 56.048 0.082 0.000 1.183 156 H CB 2.239 32.056 29.762 0.091 0.000 1.637 156 H HN 0.364 nan 8.280 nan 0.000 0.531 157 V N 3.630 123.561 119.914 0.028 0.000 2.531 157 V HA 0.286 4.403 4.120 -0.005 0.000 0.301 157 V C -1.103 174.823 176.094 -0.281 0.000 1.034 157 V CA -0.756 61.541 62.300 -0.005 0.000 0.865 157 V CB 1.305 33.233 31.823 0.175 0.000 0.995 157 V HN 0.592 nan 8.190 nan 0.000 0.424 158 Y N 1.898 122.250 120.300 0.087 0.000 2.446 158 Y HA 0.639 5.186 4.550 -0.005 0.000 0.345 158 Y C 0.229 176.327 175.900 0.330 0.000 0.984 158 Y CA -0.775 57.457 58.100 0.219 0.000 1.058 158 Y CB 2.068 40.660 38.460 0.220 0.000 1.220 158 Y HN 0.566 nan 8.280 nan 0.000 0.455 159 E N 1.682 122.165 120.200 0.471 0.000 2.222 159 E HA 0.280 4.627 4.350 -0.005 0.000 0.267 159 E C -1.174 175.420 176.600 -0.010 0.000 0.884 159 E CA -1.298 55.270 56.400 0.280 0.000 0.764 159 E CB 1.992 31.753 29.700 0.101 0.000 1.169 159 E HN 0.410 nan 8.360 nan 0.000 0.413 160 K N 2.381 122.398 120.400 -0.638 0.000 2.504 160 K HA -0.149 4.167 4.320 -0.005 0.000 0.278 160 K C -0.110 176.180 176.600 -0.516 0.000 1.025 160 K CA 0.600 56.179 56.287 -1.180 0.000 1.093 160 K CB 0.406 32.296 32.500 -1.016 0.000 0.873 160 K HN 0.426 nan 8.250 nan 0.000 0.483 161 Q N 2.284 121.811 119.800 -0.454 0.000 2.259 161 Q HA 0.163 4.500 4.340 -0.005 0.000 0.246 161 Q C -0.667 175.224 176.000 -0.180 0.000 0.920 161 Q CA -0.500 55.180 55.803 -0.206 0.000 0.895 161 Q CB 1.094 29.764 28.738 -0.114 0.000 1.220 161 Q HN 0.640 nan 8.270 nan 0.000 0.439 162 Q N 3.430 123.164 119.800 -0.111 0.000 2.297 162 Q HA 0.239 4.576 4.340 -0.005 0.000 0.267 162 Q C -0.756 175.200 176.000 -0.073 0.000 1.006 162 Q CA 0.053 55.803 55.803 -0.089 0.000 0.896 162 Q CB 0.467 29.169 28.738 -0.060 0.000 1.186 162 Q HN 0.733 nan 8.270 nan 0.000 0.392 163 L N 3.214 124.393 121.223 -0.074 0.000 2.281 163 L HA 0.341 4.678 4.340 -0.005 0.000 0.285 163 L C -0.374 176.471 176.870 -0.041 0.000 1.074 163 L CA -0.683 54.123 54.840 -0.057 0.000 0.817 163 L CB 1.385 43.408 42.059 -0.060 0.000 1.168 163 L HN 0.615 nan 8.230 nan 0.000 0.434 164 V N 6.124 126.019 119.914 -0.032 0.000 2.614 164 V HA 0.166 4.283 4.120 -0.005 0.000 0.291 164 V C -1.672 174.408 176.094 -0.022 0.000 1.049 164 V CA -1.322 60.963 62.300 -0.024 0.000 1.038 164 V CB 0.452 32.264 31.823 -0.018 0.000 0.980 164 V HN 0.718 nan 8.190 nan 0.000 0.481 165 P HA 0.389 nan 4.420 nan 0.000 0.269 165 P C 0.258 177.550 177.300 -0.015 0.000 1.209 165 P CA -0.031 63.059 63.100 -0.018 0.000 0.776 165 P CB 0.344 32.034 31.700 -0.016 0.000 0.876 166 R N 0.000 120.492 120.500 -0.014 0.000 2.786 166 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 166 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 166 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535