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 3fl8_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DMTNWKEVFV 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 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.002 0.000 1.302 2 I N 4.952 125.526 120.570 0.006 0.000 2.337 2 I HA 0.309 4.480 4.170 0.001 0.000 0.291 2 I C -0.324 175.793 176.117 -0.001 0.000 1.046 2 I CA -0.748 60.555 61.300 0.005 0.000 1.324 2 I CB 1.403 39.390 38.000 -0.022 0.000 1.409 2 I HN 0.410 nan 8.210 nan 0.000 0.494 3 V N 6.177 126.140 119.914 0.082 0.000 2.348 3 V HA 0.229 4.350 4.120 0.001 0.000 0.270 3 V C 0.228 176.396 176.094 0.124 0.000 1.037 3 V CA -0.117 62.268 62.300 0.142 0.000 0.872 3 V CB 0.908 32.929 31.823 0.331 0.000 1.002 3 V HN 0.713 nan 8.190 nan 0.000 0.464 4 S N 5.230 120.955 115.700 0.041 0.000 2.454 4 S HA 0.674 5.145 4.470 0.001 0.000 0.306 4 S C -0.600 174.299 174.600 0.497 0.000 1.100 4 S CA -0.427 57.868 58.200 0.159 0.000 1.087 4 S CB 0.947 64.074 63.200 -0.122 0.000 1.019 4 S HN 0.425 nan 8.310 nan 0.000 0.480 5 F N 2.841 122.991 119.950 0.332 0.000 2.410 5 F HA 0.480 5.008 4.527 0.001 0.000 0.348 5 F C 0.265 176.346 175.800 0.468 0.000 1.106 5 F CA -1.429 56.816 58.000 0.408 0.000 1.163 5 F CB 0.952 40.143 39.000 0.319 0.000 1.129 5 F HN 0.393 nan 8.300 nan 0.000 0.516 6 M N 5.769 125.749 119.600 0.633 0.000 2.114 6 M HA 0.642 5.123 4.480 0.001 0.000 0.332 6 M C -1.855 174.610 176.300 0.275 0.000 1.014 6 M CA -0.489 55.102 55.300 0.485 0.000 0.956 6 M CB 1.249 34.144 32.600 0.491 0.000 1.551 6 M HN 0.302 nan 8.290 nan 0.000 0.427 7 V N 4.156 124.152 119.914 0.137 0.000 3.012 7 V HA 0.983 5.104 4.120 0.001 0.000 0.307 7 V C -1.781 174.308 176.094 -0.008 0.000 1.166 7 V CA -0.220 62.042 62.300 -0.063 0.000 0.974 7 V CB 2.228 33.727 31.823 -0.539 0.000 1.040 7 V HN 1.078 nan 8.190 nan 0.000 0.428 8 A N 7.630 130.469 122.820 0.031 0.000 2.330 8 A HA 0.988 5.309 4.320 0.001 0.000 0.313 8 A C -0.656 177.004 177.584 0.125 0.000 1.124 8 A CA -0.440 51.653 52.037 0.094 0.000 0.774 8 A CB 1.395 20.529 19.000 0.224 0.000 1.198 8 A HN 1.586 nan 8.150 nan 0.000 0.465 9 M N 1.462 121.041 119.600 -0.036 0.000 2.569 9 M HA 0.655 5.135 4.480 0.001 0.000 0.279 9 M C -1.333 174.906 176.300 -0.101 0.000 1.253 9 M CA -0.813 54.502 55.300 0.024 0.000 0.867 9 M CB 1.915 34.533 32.600 0.029 0.000 1.727 9 M HN 0.618 nan 8.290 nan 0.000 0.467 10 D N 0.951 121.363 120.400 0.019 0.000 2.507 10 D HA 0.227 4.867 4.640 0.001 0.000 0.280 10 D C 0.394 176.752 176.300 0.097 0.000 1.219 10 D CA -0.006 54.035 54.000 0.068 0.000 1.085 10 D CB 0.285 41.280 40.800 0.325 0.000 1.134 10 D HN 0.825 nan 8.370 nan 0.000 0.583 11 E N -1.169 119.084 120.200 0.087 0.000 2.265 11 E HA -0.123 4.228 4.350 0.001 0.000 0.196 11 E C 0.553 177.194 176.600 0.068 0.000 0.996 11 E CA 0.966 57.388 56.400 0.036 0.000 0.832 11 E CB -0.363 29.326 29.700 -0.018 0.000 0.756 11 E HN 0.449 nan 8.360 nan 0.000 0.491 12 N N -0.027 118.755 118.700 0.136 0.000 2.234 12 N HA 0.194 4.935 4.740 0.001 0.000 0.227 12 N C -0.638 175.069 175.510 0.329 0.000 1.151 12 N CA -0.175 52.994 53.050 0.199 0.000 0.865 12 N CB 0.621 39.247 38.487 0.232 0.000 1.066 12 N HN -0.024 nan 8.380 nan 0.000 0.515 13 R N -1.126 119.533 120.500 0.265 0.000 3.936 13 R HA -0.125 4.215 4.340 0.001 0.000 0.366 13 R C -0.678 175.799 176.300 0.295 0.000 1.158 13 R CA 0.136 56.425 56.100 0.316 0.000 0.969 13 R CB -2.475 28.052 30.300 0.378 0.000 1.504 13 R HN 0.033 nan 8.270 nan 0.000 0.538 14 V N 2.587 122.593 119.914 0.153 0.000 2.599 14 V HA -0.021 4.099 4.120 0.001 0.000 0.300 14 V C 1.854 177.983 176.094 0.058 0.000 1.034 14 V CA 1.385 63.590 62.300 -0.158 0.000 1.115 14 V CB 0.671 32.454 31.823 -0.067 0.000 0.934 14 V HN 0.384 nan 8.190 nan 0.000 0.485 15 I N 1.549 122.082 120.570 -0.061 0.000 4.240 15 I HA 0.685 4.856 4.170 0.001 0.000 0.331 15 I C 0.638 176.641 176.117 -0.190 0.000 1.381 15 I CA 0.062 61.376 61.300 0.023 0.000 1.136 15 I CB 0.787 38.849 38.000 0.104 0.000 1.137 15 I HN 0.613 nan 8.210 nan 0.000 0.411 16 G N 1.179 109.815 108.800 -0.273 0.000 2.732 16 G HA2 0.627 4.587 3.960 0.001 0.000 0.296 16 G HA3 0.627 4.587 3.960 0.001 0.000 0.296 16 G C -1.690 173.043 174.900 -0.278 0.000 1.448 16 G CA -0.205 44.710 45.100 -0.309 0.000 0.911 16 G HN 0.246 nan 8.290 nan 0.000 0.528 17 K N 1.030 121.274 120.400 -0.260 0.000 2.413 17 K HA 0.759 5.080 4.320 0.001 0.000 0.257 17 K C 0.817 177.337 176.600 -0.133 0.000 0.946 17 K CA 0.432 56.618 56.287 -0.167 0.000 0.823 17 K CB 0.736 33.151 32.500 -0.141 0.000 1.109 17 K HN 1.698 nan 8.250 nan 0.000 0.427 18 D N 1.156 121.504 120.400 -0.088 0.000 4.092 18 D HA -0.398 4.243 4.640 0.001 0.000 0.241 18 D C 0.622 176.868 176.300 -0.090 0.000 0.686 18 D CA 2.856 56.814 54.000 -0.070 0.000 0.904 18 D CB -0.867 39.903 40.800 -0.050 0.000 0.399 18 D HN 1.144 nan 8.370 nan 0.000 0.335 19 N N 0.626 119.271 118.700 -0.091 0.000 2.458 19 N HA 0.322 5.062 4.740 0.001 0.000 0.274 19 N C -0.156 175.274 175.510 -0.134 0.000 1.242 19 N CA -0.264 52.726 53.050 -0.100 0.000 0.904 19 N CB -0.235 38.210 38.487 -0.070 0.000 1.206 19 N HN 0.467 nan 8.380 nan 0.000 0.510 20 N N -0.905 117.687 118.700 -0.180 0.000 2.853 20 N HA 0.534 5.275 4.740 0.001 0.000 0.258 20 N C -1.272 174.010 175.510 -0.380 0.000 1.444 20 N CA -0.426 52.481 53.050 -0.238 0.000 0.837 20 N CB 1.413 39.782 38.487 -0.197 0.000 1.489 20 N HN 0.149 nan 8.380 nan 0.000 0.529 21 L N 2.042 122.960 121.223 -0.508 0.000 2.331 21 L HA 0.308 4.649 4.340 0.001 0.000 0.278 21 L C -1.230 175.117 176.870 -0.872 0.000 1.106 21 L CA -1.265 53.013 54.840 -0.937 0.000 0.824 21 L CB 0.669 42.074 42.059 -1.090 0.000 1.142 21 L HN 0.378 nan 8.230 nan 0.000 0.443 22 P HA -0.073 nan 4.420 nan 0.000 0.230 22 P C -0.886 176.144 177.300 -0.450 0.000 1.158 22 P CA 0.693 63.459 63.100 -0.558 0.000 0.769 22 P CB 0.058 31.483 31.700 -0.459 0.000 0.807 23 W N -0.980 120.010 121.300 -0.516 0.000 2.820 23 W HA 0.684 5.346 4.660 0.004 0.000 0.350 23 W C -0.503 175.931 176.519 -0.141 0.000 1.116 23 W CA -1.531 55.619 57.345 -0.325 0.000 1.146 23 W CB 0.857 29.966 29.460 -0.585 0.000 1.433 23 W HN -0.460 nan 8.180 nan 0.000 0.561 24 R N 2.319 122.970 120.500 0.252 0.000 2.412 24 R HA 0.518 4.859 4.340 0.001 0.000 0.304 24 R C -1.642 174.765 176.300 0.179 0.000 1.066 24 R CA -0.495 55.690 56.100 0.143 0.000 0.923 24 R CB 0.401 30.745 30.300 0.073 0.000 1.156 24 R HN 0.814 nan 8.270 nan 0.000 0.513 25 L N 7.209 128.540 121.223 0.181 0.000 2.457 25 L HA 0.386 4.727 4.340 0.001 0.000 0.252 25 L C -1.848 175.071 176.870 0.081 0.000 1.132 25 L CA -2.012 52.866 54.840 0.064 0.000 0.938 25 L CB 1.850 43.810 42.059 -0.164 0.000 1.246 25 L HN 0.446 nan 8.230 nan 0.000 0.476 26 P HA -0.229 nan 4.420 nan 0.000 0.216 26 P C 1.766 179.138 177.300 0.120 0.000 1.154 26 P CA 1.233 64.384 63.100 0.086 0.000 0.865 26 P CB 0.397 32.138 31.700 0.067 0.000 0.789 27 S N -1.028 114.761 115.700 0.150 0.000 2.382 27 S HA -0.196 4.275 4.470 0.001 0.000 0.228 27 S C 2.042 176.830 174.600 0.315 0.000 1.027 27 S CA 1.090 59.420 58.200 0.218 0.000 0.991 27 S CB -0.822 62.533 63.200 0.258 0.000 0.823 27 S HN 0.043 nan 8.310 nan 0.000 0.469 28 E N 1.135 121.517 120.200 0.303 0.000 2.051 28 E HA -0.114 4.236 4.350 0.001 0.000 0.192 28 E C 2.093 178.891 176.600 0.330 0.000 0.991 28 E CA 1.243 57.882 56.400 0.397 0.000 0.799 28 E CB -0.426 29.355 29.700 0.135 0.000 0.748 28 E HN 0.583 nan 8.360 nan 0.000 0.449 29 L N 0.456 121.809 121.223 0.217 0.000 2.131 29 L HA -0.197 4.144 4.340 0.001 0.000 0.210 29 L C 2.743 179.689 176.870 0.127 0.000 1.092 29 L CA 1.038 55.981 54.840 0.171 0.000 0.759 29 L CB -0.397 41.735 42.059 0.121 0.000 0.903 29 L HN 0.142 nan 8.230 nan 0.000 0.435 30 Q N -0.489 119.389 119.800 0.129 0.000 2.119 30 Q HA -0.237 4.103 4.340 0.001 0.000 0.201 30 Q C 2.011 178.045 176.000 0.056 0.000 0.972 30 Q CA 1.647 57.498 55.803 0.079 0.000 0.847 30 Q CB -0.385 28.407 28.738 0.090 0.000 0.903 30 Q HN 0.525 nan 8.270 nan 0.000 0.433 31 Y N -0.674 119.608 120.300 -0.030 0.000 2.145 31 Y HA -0.196 4.355 4.550 0.002 0.000 0.286 31 Y C 1.846 177.652 175.900 -0.158 0.000 1.145 31 Y CA 1.550 59.541 58.100 -0.182 0.000 1.148 31 Y CB -0.310 37.858 38.460 -0.486 0.000 0.981 31 Y HN -0.050 nan 8.280 nan 0.000 0.507 32 V N 1.341 121.250 119.914 -0.008 0.000 2.282 32 V HA -0.380 3.740 4.120 0.001 0.000 0.249 32 V C 2.490 178.439 176.094 -0.242 0.000 1.057 32 V CA 2.501 64.743 62.300 -0.096 0.000 1.032 32 V CB -0.818 31.095 31.823 0.150 0.000 0.645 32 V HN 0.421 nan 8.190 nan 0.000 0.447 33 K N 0.337 120.649 120.400 -0.148 0.000 2.026 33 K HA -0.268 4.053 4.320 0.001 0.000 0.208 33 K C 2.324 178.794 176.600 -0.216 0.000 1.048 33 K CA 2.103 58.291 56.287 -0.165 0.000 0.929 33 K CB -0.227 32.218 32.500 -0.090 0.000 0.713 33 K HN 0.419 nan 8.250 nan 0.000 0.439 34 K N -0.184 120.079 120.400 -0.228 0.000 2.057 34 K HA -0.121 4.200 4.320 0.001 0.000 0.207 34 K C 1.757 178.167 176.600 -0.316 0.000 1.049 34 K CA 2.014 58.161 56.287 -0.233 0.000 0.931 34 K CB -0.090 32.284 32.500 -0.210 0.000 0.714 34 K HN 0.155 nan 8.250 nan 0.000 0.440 35 T N 0.021 114.266 114.554 -0.514 0.000 2.857 35 T HA -0.093 4.258 4.350 0.001 0.000 0.266 35 T C 1.626 175.985 174.700 -0.568 0.000 1.048 35 T CA 1.721 63.472 62.100 -0.582 0.000 1.139 35 T CB -0.231 68.103 68.868 -0.888 0.000 0.874 35 T HN 0.533 nan 8.240 nan 0.000 0.455 36 T N -0.300 113.865 114.554 -0.649 0.000 3.144 36 T HA 0.340 4.691 4.350 0.001 0.000 0.249 36 T C 0.616 175.203 174.700 -0.188 0.000 1.089 36 T CA -0.273 61.427 62.100 -0.666 0.000 0.989 36 T CB -0.532 67.886 68.868 -0.750 0.000 0.992 36 T HN 0.254 nan 8.240 nan 0.000 0.540 37 M N 2.238 121.753 119.600 -0.142 0.000 2.303 37 M HA 0.357 4.838 4.480 0.001 0.000 0.350 37 M C 1.194 177.410 176.300 -0.140 0.000 1.518 37 M CA 1.440 56.671 55.300 -0.115 0.000 1.070 37 M CB -0.394 32.138 32.600 -0.112 0.000 1.910 37 M HN 0.608 nan 8.290 nan 0.000 0.458 38 G N 3.307 112.001 108.800 -0.177 0.000 2.143 38 G HA2 -0.254 3.707 3.960 0.001 0.000 0.248 38 G HA3 -0.254 3.707 3.960 0.001 0.000 0.248 38 G C -0.628 174.005 174.900 -0.446 0.000 0.991 38 G CA 0.397 45.323 45.100 -0.289 0.000 0.689 38 G HN 0.887 nan 8.290 nan 0.000 0.522 39 H N -0.580 118.506 119.070 0.027 0.000 2.768 39 H HA 0.537 5.093 4.556 0.001 0.000 0.371 39 H C -2.624 172.749 175.328 0.076 0.000 1.151 39 H CA -2.051 54.058 56.048 0.101 0.000 1.165 39 H CB 2.084 32.018 29.762 0.287 0.000 1.722 39 H HN 0.062 nan 8.280 nan 0.000 0.543 40 P HA 0.037 nan 4.420 nan 0.000 0.268 40 P C -0.642 176.720 177.300 0.103 0.000 1.205 40 P CA 0.057 63.214 63.100 0.094 0.000 0.771 40 P CB 0.694 32.436 31.700 0.070 0.000 0.858 41 L N 4.239 125.460 121.223 -0.003 0.000 2.272 41 L HA 0.407 4.748 4.340 0.001 0.000 0.289 41 L C -0.103 176.745 176.870 -0.037 0.000 1.032 41 L CA -0.724 54.079 54.840 -0.061 0.000 0.810 41 L CB 0.796 42.692 42.059 -0.271 0.000 1.205 41 L HN 0.171 nan 8.230 nan 0.000 0.422 42 I N 5.682 126.247 120.570 -0.009 0.000 2.330 42 I HA 0.443 4.614 4.170 0.001 0.000 0.289 42 I C 0.058 176.169 176.117 -0.010 0.000 1.001 42 I CA -0.269 60.992 61.300 -0.065 0.000 1.193 42 I CB 1.299 39.163 38.000 -0.227 0.000 1.345 42 I HN 0.663 nan 8.210 nan 0.000 0.461 43 M N 3.791 123.396 119.600 0.008 0.000 2.531 43 M HA 0.784 5.264 4.480 0.001 0.000 0.286 43 M C -0.098 176.201 176.300 -0.002 0.000 1.232 43 M CA -0.706 54.618 55.300 0.041 0.000 0.877 43 M CB 2.182 34.892 32.600 0.185 0.000 1.726 43 M HN 0.418 nan 8.290 nan 0.000 0.463 44 G N 1.013 109.795 108.800 -0.030 0.000 2.636 44 G HA2 0.238 4.199 3.960 0.001 0.000 0.246 44 G HA3 0.238 4.199 3.960 0.001 0.000 0.246 44 G C 0.323 175.203 174.900 -0.033 0.000 1.216 44 G CA -0.482 44.587 45.100 -0.053 0.000 0.854 44 G HN 1.019 nan 8.290 nan 0.000 0.572 45 R N 0.274 120.707 120.500 -0.112 0.000 2.070 45 R HA -0.102 4.239 4.340 0.001 0.000 0.233 45 R C 2.427 178.727 176.300 0.000 0.000 1.137 45 R CA 1.778 57.797 56.100 -0.134 0.000 0.945 45 R CB -0.321 29.741 30.300 -0.397 0.000 0.845 45 R HN 0.618 nan 8.270 nan 0.000 0.430 46 K N 0.163 120.543 120.400 -0.033 0.000 2.044 46 K HA -0.205 4.116 4.320 0.001 0.000 0.210 46 K C 2.012 178.614 176.600 0.003 0.000 1.049 46 K CA 1.976 58.255 56.287 -0.013 0.000 0.927 46 K CB -0.355 32.126 32.500 -0.032 0.000 0.713 46 K HN 0.193 nan 8.250 nan 0.000 0.443 47 N N 0.287 118.991 118.700 0.006 0.000 2.120 47 N HA -0.209 4.532 4.740 0.001 0.000 0.188 47 N C 1.689 177.239 175.510 0.066 0.000 1.024 47 N CA 1.155 54.212 53.050 0.011 0.000 0.852 47 N CB -0.185 38.303 38.487 0.002 0.000 1.003 47 N HN 0.264 nan 8.380 nan 0.000 0.424 48 Y N 1.036 121.344 120.300 0.013 0.000 2.242 48 Y HA -0.035 4.515 4.550 0.001 0.000 0.291 48 Y C 1.892 177.812 175.900 0.035 0.000 1.137 48 Y CA 1.564 59.688 58.100 0.039 0.000 1.181 48 Y CB -0.150 38.337 38.460 0.045 0.000 0.989 48 Y HN 0.169 nan 8.280 nan 0.000 0.527 49 E N -0.113 120.104 120.200 0.029 0.000 2.204 49 E HA -0.126 4.224 4.350 0.001 0.000 0.194 49 E C 2.267 178.794 176.600 -0.122 0.000 0.989 49 E CA 0.710 57.080 56.400 -0.051 0.000 0.824 49 E CB -0.205 29.540 29.700 0.076 0.000 0.756 49 E HN 0.585 nan 8.360 nan 0.000 0.477 50 A N 0.809 123.570 122.820 -0.097 0.000 2.015 50 A HA -0.127 4.193 4.320 0.001 0.000 0.219 50 A C 2.039 179.543 177.584 -0.133 0.000 1.163 50 A CA 0.893 52.867 52.037 -0.105 0.000 0.646 50 A CB -0.345 18.597 19.000 -0.097 0.000 0.806 50 A HN 0.155 nan 8.150 nan 0.000 0.448 51 I N -1.880 118.586 120.570 -0.172 0.000 2.716 51 I HA 0.077 4.247 4.170 0.001 0.000 0.259 51 I C 2.091 178.072 176.117 -0.226 0.000 1.172 51 I CA 0.862 62.061 61.300 -0.168 0.000 1.478 51 I CB -0.145 37.781 38.000 -0.123 0.000 1.104 51 I HN 0.482 nan 8.210 nan 0.000 0.439 52 G N 1.826 110.423 108.800 -0.339 0.000 2.454 52 G HA2 -0.285 3.675 3.960 0.001 0.000 0.225 52 G HA3 -0.285 3.675 3.960 0.001 0.000 0.225 52 G C 0.589 175.315 174.900 -0.290 0.000 1.138 52 G CA 0.314 45.254 45.100 -0.266 0.000 0.667 52 G HN 0.498 nan 8.290 nan 0.000 0.512 53 R N 0.174 120.502 120.500 -0.286 0.000 2.808 53 R HA 0.661 5.002 4.340 0.001 0.000 0.272 53 R C -3.369 172.916 176.300 -0.025 0.000 0.995 53 R CA -1.970 54.062 56.100 -0.115 0.000 0.917 53 R CB 1.456 31.726 30.300 -0.050 0.000 1.217 53 R HN 0.091 nan 8.270 nan 0.000 0.471 54 P HA 0.054 nan 4.420 nan 0.000 0.267 54 P C -0.234 177.100 177.300 0.057 0.000 1.209 54 P CA -0.078 63.142 63.100 0.200 0.000 0.763 54 P CB 0.546 32.328 31.700 0.137 0.000 0.816 55 L N 5.657 126.893 121.223 0.021 0.000 2.456 55 L HA 0.319 4.660 4.340 0.001 0.000 0.277 55 L C -1.840 175.002 176.870 -0.047 0.000 1.124 55 L CA -1.699 53.115 54.840 -0.044 0.000 0.880 55 L CB -1.202 40.789 42.059 -0.114 0.000 1.192 55 L HN 0.324 nan 8.230 nan 0.000 0.463 56 P HA 0.402 nan 4.420 nan 0.000 0.268 56 P C 1.186 178.453 177.300 -0.055 0.000 1.208 56 P CA 1.510 64.588 63.100 -0.038 0.000 0.777 56 P CB 0.910 32.591 31.700 -0.032 0.000 0.875 57 G N 0.610 109.380 108.800 -0.051 0.000 2.176 57 G HA2 -0.241 3.720 3.960 0.001 0.000 0.253 57 G HA3 -0.241 3.720 3.960 0.001 0.000 0.253 57 G C 0.069 174.927 174.900 -0.071 0.000 0.979 57 G CA -0.134 44.929 45.100 -0.061 0.000 0.641 57 G HN 0.607 nan 8.290 nan 0.000 0.530 58 R N -0.857 119.602 120.500 -0.067 0.000 2.771 58 R HA 0.637 4.978 4.340 0.001 0.000 0.274 58 R C 0.044 176.315 176.300 -0.048 0.000 0.987 58 R CA -0.983 55.078 56.100 -0.065 0.000 0.908 58 R CB 0.969 31.213 30.300 -0.093 0.000 1.213 58 R HN 0.184 nan 8.270 nan 0.000 0.468 59 R N 1.680 122.160 120.500 -0.033 0.000 2.399 59 R HA 0.080 4.420 4.340 0.001 0.000 0.324 59 R C -0.456 175.822 176.300 -0.037 0.000 1.030 59 R CA 0.247 56.331 56.100 -0.027 0.000 0.984 59 R CB -0.029 30.265 30.300 -0.010 0.000 0.961 59 R HN 0.439 nan 8.270 nan 0.000 0.433 60 N N 4.574 123.248 118.700 -0.043 0.000 2.414 60 N HA 0.176 4.916 4.740 0.001 0.000 0.256 60 N C -0.463 175.006 175.510 -0.069 0.000 1.029 60 N CA -0.076 52.943 53.050 -0.052 0.000 0.948 60 N CB 1.232 39.704 38.487 -0.025 0.000 1.102 60 N HN 0.298 nan 8.380 nan 0.000 0.496 61 I N 4.050 124.581 120.570 -0.064 0.000 2.355 61 I HA 0.364 4.535 4.170 0.001 0.000 0.288 61 I C -0.026 176.038 176.117 -0.087 0.000 0.999 61 I CA -0.577 60.678 61.300 -0.074 0.000 1.163 61 I CB 1.304 39.271 38.000 -0.055 0.000 1.316 61 I HN 0.274 nan 8.210 nan 0.000 0.454 62 I N 6.805 127.302 120.570 -0.120 0.000 2.336 62 I HA 0.308 4.479 4.170 0.001 0.000 0.292 62 I C -0.319 175.712 176.117 -0.143 0.000 0.991 62 I CA -0.821 60.404 61.300 -0.126 0.000 1.227 62 I CB 1.739 39.646 38.000 -0.155 0.000 1.366 62 I HN 0.181 nan 8.210 nan 0.000 0.466 63 V N 5.315 125.155 119.914 -0.123 0.000 2.350 63 V HA 0.469 4.589 4.120 0.001 0.000 0.276 63 V C 0.080 176.077 176.094 -0.162 0.000 1.028 63 V CA -0.098 62.129 62.300 -0.122 0.000 0.860 63 V CB 1.341 33.151 31.823 -0.023 0.000 0.990 63 V HN 0.834 nan 8.190 nan 0.000 0.453 64 T N 4.155 118.593 114.554 -0.194 0.000 2.932 64 T HA 0.319 4.670 4.350 0.001 0.000 0.318 64 T C 0.624 175.311 174.700 -0.021 0.000 1.265 64 T CA -0.603 61.397 62.100 -0.167 0.000 1.036 64 T CB 1.759 70.424 68.868 -0.338 0.000 1.209 64 T HN 0.689 nan 8.240 nan 0.000 0.484 65 R N 2.606 123.106 120.500 -0.000 0.000 2.189 65 R HA 0.028 4.368 4.340 0.001 0.000 0.223 65 R C 0.517 176.871 176.300 0.091 0.000 1.092 65 R CA 0.677 56.809 56.100 0.053 0.000 0.989 65 R CB -0.126 30.179 30.300 0.009 0.000 0.876 65 R HN 0.513 nan 8.270 nan 0.000 0.457 66 N N 1.741 120.488 118.700 0.078 0.000 2.406 66 N HA -0.062 4.679 4.740 0.001 0.000 0.265 66 N C 0.141 175.744 175.510 0.154 0.000 1.203 66 N CA 0.273 53.374 53.050 0.085 0.000 0.945 66 N CB 0.945 39.470 38.487 0.064 0.000 1.165 66 N HN 0.113 nan 8.380 nan 0.000 0.485 67 E N 2.325 122.530 120.200 0.008 0.000 2.338 67 E HA -0.063 4.288 4.350 0.001 0.000 0.197 67 E C 1.236 177.829 176.600 -0.012 0.000 1.007 67 E CA 0.717 57.022 56.400 -0.157 0.000 0.849 67 E CB -0.030 29.536 29.700 -0.224 0.000 0.774 67 E HN 0.791 nan 8.360 nan 0.000 0.506 68 G N -0.402 108.427 108.800 0.048 0.000 2.744 68 G HA2 -0.142 3.818 3.960 0.001 0.000 0.211 68 G HA3 -0.142 3.818 3.960 0.001 0.000 0.211 68 G C 0.374 175.300 174.900 0.042 0.000 1.146 68 G CA -0.418 44.726 45.100 0.074 0.000 0.787 68 G HN 0.178 nan 8.290 nan 0.000 0.534 69 Y N 2.097 122.336 120.300 -0.101 0.000 2.721 69 Y HA 0.305 4.856 4.550 0.001 0.000 0.329 69 Y C -0.015 175.664 175.900 -0.368 0.000 1.211 69 Y CA 0.073 58.093 58.100 -0.134 0.000 1.512 69 Y CB 0.027 38.431 38.460 -0.093 0.000 1.249 69 Y HN 0.260 nan 8.280 nan 0.000 0.549 70 H N 2.467 121.221 119.070 -0.527 0.000 2.930 70 H HA 0.648 5.205 4.556 0.001 0.000 0.371 70 H C -1.481 173.515 175.328 -0.553 0.000 1.169 70 H CA -0.922 54.887 56.048 -0.398 0.000 1.157 70 H CB 2.068 31.722 29.762 -0.179 0.000 1.789 70 H HN 0.494 nan 8.280 nan 0.000 0.547 71 V N 1.619 121.395 119.914 -0.231 0.000 2.817 71 V HA 0.313 4.434 4.120 0.001 0.000 0.303 71 V C -0.820 175.218 176.094 -0.093 0.000 1.151 71 V CA -0.765 61.417 62.300 -0.197 0.000 0.929 71 V CB 1.876 33.547 31.823 -0.253 0.000 1.030 71 V HN 0.874 nan 8.190 nan 0.000 0.427 72 E N 4.248 124.417 120.200 -0.051 0.000 2.608 72 E HA 0.408 4.759 4.350 0.001 0.000 0.259 72 E C 1.264 177.854 176.600 -0.016 0.000 0.951 72 E CA 2.160 58.544 56.400 -0.027 0.000 0.945 72 E CB 0.480 30.174 29.700 -0.011 0.000 0.916 72 E HN 1.878 nan 8.360 nan 0.000 0.477 73 G N 2.631 111.420 108.800 -0.020 0.000 2.184 73 G HA2 -0.294 3.667 3.960 0.001 0.000 0.264 73 G HA3 -0.294 3.667 3.960 0.001 0.000 0.264 73 G C 0.069 174.952 174.900 -0.028 0.000 0.975 73 G CA 0.105 45.197 45.100 -0.013 0.000 0.642 73 G HN 0.624 nan 8.290 nan 0.000 0.536 74 C N 0.436 119.701 119.300 -0.058 0.000 2.634 74 C HA 0.722 5.183 4.460 0.001 0.000 0.313 74 C C 0.315 175.265 174.990 -0.067 0.000 1.198 74 C CA -1.054 57.906 59.018 -0.096 0.000 1.605 74 C CB 1.750 29.356 27.740 -0.222 0.000 2.196 74 C HN 0.540 nan 8.230 nan 0.000 0.486 75 E N 0.513 120.675 120.200 -0.062 0.000 2.250 75 E HA 0.624 4.974 4.350 0.001 0.000 0.269 75 E C -1.181 175.375 176.600 -0.073 0.000 1.018 75 E CA -0.510 55.865 56.400 -0.040 0.000 0.873 75 E CB 1.377 31.061 29.700 -0.027 0.000 1.134 75 E HN 0.394 nan 8.360 nan 0.000 0.403 76 V N 1.231 121.099 119.914 -0.077 0.000 2.540 76 V HA 0.639 4.759 4.120 0.001 0.000 0.302 76 V C -0.432 175.483 176.094 -0.299 0.000 1.035 76 V CA -0.705 61.489 62.300 -0.177 0.000 0.873 76 V CB 1.449 33.164 31.823 -0.178 0.000 0.992 76 V HN 0.792 nan 8.190 nan 0.000 0.428 77 A N 2.321 124.926 122.820 -0.360 0.000 2.356 77 A HA 0.821 5.142 4.320 0.001 0.000 0.323 77 A C -0.317 176.960 177.584 -0.512 0.000 1.119 77 A CA -0.462 51.368 52.037 -0.345 0.000 0.790 77 A CB 0.946 19.869 19.000 -0.129 0.000 1.273 77 A HN 1.016 nan 8.150 nan 0.000 0.452 78 H N -0.002 119.050 119.070 -0.030 0.000 2.784 78 H HA 0.397 4.954 4.556 0.001 0.000 0.273 78 H C 0.131 175.432 175.328 -0.045 0.000 1.112 78 H CA 0.657 56.682 56.048 -0.039 0.000 1.162 78 H CB 0.608 30.351 29.762 -0.032 0.000 1.586 78 H HN 0.733 nan 8.280 nan 0.000 0.548 79 S N -1.746 113.964 115.700 0.017 0.000 2.595 79 S HA 0.155 4.625 4.470 0.001 0.000 0.270 79 S C 0.522 175.047 174.600 -0.126 0.000 1.145 79 S CA -0.586 57.589 58.200 -0.041 0.000 0.825 79 S CB 0.916 64.111 63.200 -0.008 0.000 1.107 79 S HN -0.134 nan 8.310 nan 0.000 0.461 80 V N 1.756 121.517 119.914 -0.255 0.000 2.282 80 V HA -0.206 3.915 4.120 0.001 0.000 0.249 80 V C 2.835 178.701 176.094 -0.380 0.000 1.057 80 V CA 2.650 64.643 62.300 -0.512 0.000 1.032 80 V CB -1.159 30.310 31.823 -0.591 0.000 0.645 80 V HN 1.053 nan 8.190 nan 0.000 0.447 81 E N 0.336 120.457 120.200 -0.132 0.000 2.049 81 E HA -0.318 4.033 4.350 0.001 0.000 0.198 81 E C 2.103 178.717 176.600 0.023 0.000 1.007 81 E CA 2.134 58.542 56.400 0.014 0.000 0.809 81 E CB -0.264 29.458 29.700 0.037 0.000 0.749 81 E HN 0.738 nan 8.360 nan 0.000 0.450 82 E N 0.008 120.208 120.200 -0.001 0.000 2.110 82 E HA -0.147 4.204 4.350 0.001 0.000 0.193 82 E C 2.281 178.885 176.600 0.007 0.000 0.988 82 E CA 1.196 57.611 56.400 0.026 0.000 0.804 82 E CB 0.104 29.833 29.700 0.049 0.000 0.745 82 E HN 0.185 nan 8.360 nan 0.000 0.458 83 V N 0.866 120.747 119.914 -0.056 0.000 2.295 83 V HA -0.250 3.871 4.120 0.001 0.000 0.246 83 V C 1.966 178.068 176.094 0.013 0.000 1.049 83 V CA 1.660 63.928 62.300 -0.054 0.000 1.024 83 V CB -0.495 31.301 31.823 -0.046 0.000 0.648 83 V HN 0.194 nan 8.190 nan 0.000 0.447 84 F N 0.753 120.743 119.950 0.068 0.000 2.171 84 F HA -0.119 4.408 4.527 0.001 0.000 0.300 84 F C 2.419 178.230 175.800 0.019 0.000 1.090 84 F CA 1.555 59.572 58.000 0.028 0.000 1.293 84 F CB -0.893 38.089 39.000 -0.030 0.000 1.013 84 F HN 0.289 nan 8.300 nan 0.000 0.486 85 E N 0.936 121.252 120.200 0.193 0.000 2.031 85 E HA -0.189 4.162 4.350 0.001 0.000 0.193 85 E C 2.083 178.738 176.600 0.092 0.000 0.994 85 E CA 1.537 58.007 56.400 0.116 0.000 0.800 85 E CB -0.731 29.020 29.700 0.085 0.000 0.752 85 E HN 0.420 nan 8.360 nan 0.000 0.447 86 L N -0.248 121.022 121.223 0.078 0.000 2.079 86 L HA -0.175 4.165 4.340 0.001 0.000 0.210 86 L C 1.779 178.689 176.870 0.066 0.000 1.081 86 L CA 1.156 56.030 54.840 0.057 0.000 0.752 86 L CB -0.227 41.853 42.059 0.035 0.000 0.896 86 L HN 0.330 nan 8.230 nan 0.000 0.433 87 C N -1.019 118.340 119.300 0.099 0.000 2.589 87 C HA 0.078 4.538 4.460 0.001 0.000 0.307 87 C C 2.222 177.277 174.990 0.107 0.000 1.328 87 C CA -0.908 58.173 59.018 0.105 0.000 1.742 87 C CB -0.924 26.894 27.740 0.131 0.000 2.037 87 C HN 0.391 nan 8.230 nan 0.000 0.592 88 K N 2.129 122.584 120.400 0.093 0.000 2.090 88 K HA -0.243 4.077 4.320 0.001 0.000 0.218 88 K C 1.267 177.897 176.600 0.050 0.000 1.055 88 K CA 1.854 58.182 56.287 0.068 0.000 0.941 88 K CB 0.004 32.536 32.500 0.054 0.000 0.722 88 K HN 0.528 nan 8.250 nan 0.000 0.458 89 N N 0.555 119.283 118.700 0.048 0.000 2.236 89 N HA 0.001 4.741 4.740 0.001 0.000 0.196 89 N C -0.581 174.957 175.510 0.047 0.000 1.114 89 N CA 0.236 53.309 53.050 0.039 0.000 0.859 89 N CB 0.516 39.021 38.487 0.030 0.000 0.982 89 N HN 0.195 nan 8.380 nan 0.000 0.493 90 E N 0.948 121.185 120.200 0.062 0.000 2.373 90 E HA 0.089 4.440 4.350 0.001 0.000 0.267 90 E C 1.206 177.854 176.600 0.080 0.000 1.032 90 E CA 0.077 56.525 56.400 0.080 0.000 0.889 90 E CB 0.800 30.558 29.700 0.096 0.000 0.984 90 E HN 0.416 nan 8.360 nan 0.000 0.425 91 E N 3.168 123.433 120.200 0.108 0.000 2.047 91 E HA -0.145 4.206 4.350 0.001 0.000 0.191 91 E C 0.780 177.415 176.600 0.058 0.000 0.987 91 E CA 1.615 58.073 56.400 0.097 0.000 0.799 91 E CB 0.165 29.950 29.700 0.141 0.000 0.752 91 E HN 0.555 nan 8.360 nan 0.000 0.449 92 E N -1.074 119.165 120.200 0.064 0.000 2.335 92 E HA 0.515 4.866 4.350 0.001 0.000 0.280 92 E C -1.046 175.467 176.600 -0.144 0.000 0.918 92 E CA -0.496 55.819 56.400 -0.142 0.000 0.765 92 E CB 1.610 31.066 29.700 -0.407 0.000 1.218 92 E HN 0.483 nan 8.360 nan 0.000 0.425 93 I N -0.284 120.157 120.570 -0.216 0.000 2.846 93 I HA 0.635 4.806 4.170 0.001 0.000 0.307 93 I C -1.328 174.571 176.117 -0.363 0.000 1.053 93 I CA -1.080 60.134 61.300 -0.143 0.000 1.050 93 I CB 1.607 39.600 38.000 -0.012 0.000 1.239 93 I HN 0.368 nan 8.210 nan 0.000 0.439 94 F N 4.971 124.925 119.950 0.007 0.000 2.382 94 F HA 0.469 4.996 4.527 0.000 0.000 0.361 94 F C -0.022 175.820 175.800 0.070 0.000 1.109 94 F CA -0.785 57.248 58.000 0.056 0.000 1.031 94 F CB 1.472 40.476 39.000 0.006 0.000 1.234 94 F HN 0.207 nan 8.300 nan 0.000 0.445 95 I N 4.442 125.147 120.570 0.224 0.000 2.494 95 I HA -0.080 4.090 4.170 0.001 0.000 0.289 95 I C 0.667 176.913 176.117 0.215 0.000 1.106 95 I CA 0.283 61.614 61.300 0.052 0.000 1.369 95 I CB -0.287 37.693 38.000 -0.034 0.000 1.410 95 I HN 0.593 nan 8.210 nan 0.000 0.523 96 F N 5.123 125.028 119.950 -0.076 0.000 2.727 96 F HA 0.417 4.945 4.527 0.001 0.000 0.302 96 F C 1.231 176.948 175.800 -0.138 0.000 1.097 96 F CA 0.363 58.356 58.000 -0.011 0.000 1.330 96 F CB 0.228 39.226 39.000 -0.003 0.000 1.084 96 F HN 0.692 nan 8.300 nan 0.000 0.578 97 G N -0.340 108.139 108.800 -0.535 0.000 2.409 97 G HA2 0.402 4.362 3.960 0.001 0.000 0.421 97 G HA3 0.402 4.362 3.960 0.001 0.000 0.421 97 G C -0.163 174.440 174.900 -0.495 0.000 1.259 97 G CA -0.347 44.182 45.100 -0.953 0.000 1.011 97 G HN 1.164 nan 8.290 nan 0.000 0.497 98 G N -1.950 106.657 108.800 -0.323 0.000 3.421 98 G HA2 0.474 4.435 3.960 0.001 0.000 0.686 98 G HA3 0.474 4.435 3.960 0.001 0.000 0.686 98 G C 1.133 175.938 174.900 -0.159 0.000 1.056 98 G CA 0.750 45.744 45.100 -0.176 0.000 0.891 98 G HN 2.479 nan 8.290 nan 0.000 0.514 99 A N 2.053 124.914 122.820 0.068 0.000 1.903 99 A HA -0.196 4.125 4.320 0.001 0.000 0.219 99 A C 2.320 179.974 177.584 0.117 0.000 1.191 99 A CA 2.594 54.757 52.037 0.209 0.000 0.638 99 A CB -0.423 18.683 19.000 0.178 0.000 0.823 99 A HN 0.948 nan 8.150 nan 0.000 0.451 100 Q N -0.961 118.864 119.800 0.041 0.000 2.124 100 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 100 Q C 1.973 177.988 176.000 0.025 0.000 0.977 100 Q CA 1.226 57.048 55.803 0.031 0.000 0.850 100 Q CB -0.228 28.515 28.738 0.010 0.000 0.901 100 Q HN 0.647 nan 8.270 nan 0.000 0.429 101 I N -0.356 120.191 120.570 -0.038 0.000 2.315 101 I HA -0.229 3.941 4.170 0.001 0.000 0.248 101 I C 1.817 177.965 176.117 0.052 0.000 1.117 101 I CA 1.460 62.754 61.300 -0.009 0.000 1.404 101 I CB -1.163 36.757 38.000 -0.134 0.000 1.071 101 I HN 0.205 nan 8.210 nan 0.000 0.419 102 Y N 1.514 121.803 120.300 -0.017 0.000 2.181 102 Y HA -0.225 4.327 4.550 0.002 0.000 0.288 102 Y C 2.511 178.472 175.900 0.101 0.000 1.146 102 Y CA 1.145 59.130 58.100 -0.191 0.000 1.164 102 Y CB -0.891 37.395 38.460 -0.289 0.000 0.982 102 Y HN 0.227 nan 8.280 nan 0.000 0.515 103 D N -0.063 120.472 120.400 0.225 0.000 2.123 103 D HA -0.165 4.476 4.640 0.001 0.000 0.196 103 D C 2.298 178.699 176.300 0.168 0.000 0.992 103 D CA 1.130 55.234 54.000 0.173 0.000 0.833 103 D CB -0.405 40.450 40.800 0.093 0.000 0.954 103 D HN 0.303 nan 8.370 nan 0.000 0.455 104 L N -0.644 120.655 121.223 0.125 0.000 2.131 104 L HA -0.145 4.195 4.340 0.001 0.000 0.210 104 L C 1.862 178.731 176.870 -0.002 0.000 1.092 104 L CA 0.881 55.713 54.840 -0.013 0.000 0.759 104 L CB -0.239 41.717 42.059 -0.171 0.000 0.903 104 L HN -0.019 nan 8.230 nan 0.000 0.435 105 F N -1.814 118.351 119.950 0.359 0.000 2.727 105 F HA 0.024 4.551 4.527 0.001 0.000 0.302 105 F C 1.780 177.946 175.800 0.610 0.000 1.097 105 F CA -0.211 58.136 58.000 0.578 0.000 1.330 105 F CB 0.069 39.415 39.000 0.576 0.000 1.084 105 F HN -0.090 nan 8.300 nan 0.000 0.578 106 L N 1.895 123.484 121.223 0.610 0.000 2.043 106 L HA -0.130 4.210 4.340 0.001 0.000 0.212 106 L C -0.667 176.278 176.870 0.125 0.000 1.075 106 L CA 2.246 57.320 54.840 0.390 0.000 0.752 106 L CB -1.644 40.575 42.059 0.268 0.000 0.891 106 L HN -0.061 nan 8.230 nan 0.000 0.432 107 P HA -0.103 nan 4.420 nan 0.000 0.230 107 P C 0.273 177.317 177.300 -0.427 0.000 1.158 107 P CA 1.338 64.198 63.100 -0.400 0.000 0.769 107 P CB -0.039 31.202 31.700 -0.764 0.000 0.807 108 Y N -2.983 117.465 120.300 0.247 0.000 2.453 108 Y HA 0.218 4.769 4.550 0.001 0.000 0.247 108 Y C 1.029 177.061 175.900 0.221 0.000 1.124 108 Y CA -0.674 57.578 58.100 0.254 0.000 1.243 108 Y CB -0.250 38.485 38.460 0.458 0.000 1.213 108 Y HN -0.297 nan 8.280 nan 0.000 0.523 109 V N 2.545 122.620 119.914 0.268 0.000 2.655 109 V HA -0.009 4.111 4.120 0.001 0.000 0.300 109 V C 0.359 176.591 176.094 0.230 0.000 1.044 109 V CA 0.903 63.267 62.300 0.107 0.000 1.095 109 V CB 0.902 32.451 31.823 -0.457 0.000 0.952 109 V HN 0.364 nan 8.190 nan 0.000 0.485 110 D N 4.638 125.178 120.400 0.233 0.000 2.473 110 D HA 0.202 4.842 4.640 0.001 0.000 0.230 110 D C 0.300 176.840 176.300 0.400 0.000 1.097 110 D CA 0.252 54.405 54.000 0.255 0.000 0.861 110 D CB 0.921 41.805 40.800 0.140 0.000 1.114 110 D HN 0.503 nan 8.370 nan 0.000 0.500 111 K N 0.763 121.353 120.400 0.316 0.000 2.543 111 K HA 0.459 4.780 4.320 0.001 0.000 0.255 111 K C -1.750 174.910 176.600 0.100 0.000 0.934 111 K CA -0.483 55.953 56.287 0.249 0.000 0.810 111 K CB 2.116 34.721 32.500 0.175 0.000 1.315 111 K HN -0.165 nan 8.250 nan 0.000 0.433 112 L N 4.373 125.585 121.223 -0.019 0.000 2.325 112 L HA 0.454 4.794 4.340 0.001 0.000 0.281 112 L C -1.281 175.658 176.870 0.115 0.000 1.004 112 L CA -0.943 53.913 54.840 0.028 0.000 0.823 112 L CB 1.087 43.006 42.059 -0.232 0.000 1.236 112 L HN 0.581 nan 8.230 nan 0.000 0.415 113 Y N 4.457 124.931 120.300 0.290 0.000 2.593 113 Y HA 0.506 5.058 4.550 0.003 0.000 0.331 113 Y C 0.055 176.123 175.900 0.280 0.000 0.986 113 Y CA -0.471 57.833 58.100 0.340 0.000 1.262 113 Y CB 0.795 39.498 38.460 0.406 0.000 1.098 113 Y HN 0.364 nan 8.280 nan 0.000 0.506 114 I N 3.117 123.912 120.570 0.376 0.000 2.389 114 I HA 0.294 4.465 4.170 0.001 0.000 0.288 114 I C -0.306 175.991 176.117 0.300 0.000 0.999 114 I CA -0.595 60.841 61.300 0.226 0.000 1.129 114 I CB 1.789 39.878 38.000 0.148 0.000 1.288 114 I HN 0.406 nan 8.210 nan 0.000 0.444 115 T N 6.306 120.998 114.554 0.231 0.000 2.743 115 T HA 0.293 4.644 4.350 0.001 0.000 0.293 115 T C -0.081 174.689 174.700 0.116 0.000 0.945 115 T CA -0.589 61.636 62.100 0.208 0.000 1.030 115 T CB 0.561 69.555 68.868 0.209 0.000 0.912 115 T HN 0.400 nan 8.240 nan 0.000 0.483 116 K N 3.776 124.291 120.400 0.192 0.000 2.316 116 K HA 0.442 4.763 4.320 0.001 0.000 0.267 116 K C -0.456 176.262 176.600 0.197 0.000 1.025 116 K CA -0.450 55.941 56.287 0.173 0.000 0.896 116 K CB 1.328 33.978 32.500 0.252 0.000 1.124 116 K HN 0.543 nan 8.250 nan 0.000 0.451 117 I N 3.279 123.873 120.570 0.039 0.000 2.325 117 I HA 0.094 4.265 4.170 0.001 0.000 0.291 117 I C 0.596 176.856 176.117 0.239 0.000 1.019 117 I CA -0.535 60.782 61.300 0.027 0.000 1.302 117 I CB 0.597 38.355 38.000 -0.404 0.000 1.401 117 I HN 0.528 nan 8.210 nan 0.000 0.485 118 H N 5.770 124.907 119.070 0.112 0.000 3.268 118 H HA 0.149 4.705 4.556 -0.000 0.000 0.213 118 H C -0.542 174.861 175.328 0.126 0.000 1.858 118 H CA -0.112 55.999 56.048 0.105 0.000 1.386 118 H CB -0.300 29.540 29.762 0.130 0.000 1.734 118 H HN 0.540 nan 8.280 nan 0.000 0.612 119 H N 0.003 119.079 119.070 0.011 0.000 3.014 119 H HA 0.464 5.020 4.556 0.001 0.000 0.337 119 H C -1.635 173.537 175.328 -0.259 0.000 1.320 119 H CA -0.566 55.361 56.048 -0.202 0.000 1.128 119 H CB 1.352 30.816 29.762 -0.496 0.000 1.862 119 H HN 0.294 nan 8.280 nan 0.000 0.536 120 A N 3.362 125.666 122.820 -0.859 0.000 2.277 120 A HA 0.547 4.867 4.320 0.001 0.000 0.318 120 A C -1.340 175.999 177.584 -0.408 0.000 1.339 120 A CA -0.404 51.378 52.037 -0.426 0.000 0.875 120 A CB -0.559 18.265 19.000 -0.294 0.000 1.158 120 A HN 0.381 nan 8.150 nan 0.000 0.514 121 F N 0.727 120.714 119.950 0.062 0.000 2.403 121 F HA 0.601 5.128 4.527 0.001 0.000 0.326 121 F C 1.218 177.061 175.800 0.072 0.000 1.099 121 F CA 0.146 58.225 58.000 0.132 0.000 1.036 121 F CB 0.870 39.986 39.000 0.193 0.000 1.336 121 F HN 0.574 nan 8.300 nan 0.000 0.497 122 E N 0.287 120.662 120.200 0.293 0.000 2.081 122 E HA 0.590 4.940 4.350 0.001 0.000 0.281 122 E C -0.223 176.429 176.600 0.087 0.000 0.986 122 E CA -0.236 56.256 56.400 0.153 0.000 0.796 122 E CB 0.528 30.300 29.700 0.119 0.000 1.085 122 E HN 0.900 nan 8.360 nan 0.000 0.398 123 G N 0.468 109.285 108.800 0.028 0.000 2.605 123 G HA2 0.558 4.518 3.960 0.001 0.000 0.296 123 G HA3 0.558 4.518 3.960 0.001 0.000 0.296 123 G C -0.312 174.511 174.900 -0.128 0.000 1.304 123 G CA -0.080 44.944 45.100 -0.127 0.000 0.941 123 G HN 0.524 nan 8.290 nan 0.000 0.475 124 D N -1.907 118.388 120.400 -0.175 0.000 2.520 124 D HA 0.208 4.849 4.640 0.001 0.000 0.223 124 D C 0.547 176.846 176.300 -0.002 0.000 1.186 124 D CA 0.007 54.001 54.000 -0.011 0.000 0.821 124 D CB 1.046 41.855 40.800 0.015 0.000 1.072 124 D HN 0.423 nan 8.370 nan 0.000 0.518 125 T N -0.703 113.680 114.554 -0.285 0.000 2.912 125 T HA 0.624 4.975 4.350 0.001 0.000 0.299 125 T C -1.958 172.529 174.700 -0.354 0.000 1.052 125 T CA -0.592 61.447 62.100 -0.103 0.000 0.996 125 T CB 0.802 69.651 68.868 -0.031 0.000 1.070 125 T HN -0.081 nan 8.240 nan 0.000 0.465 126 F N 2.400 122.409 119.950 0.098 0.000 2.588 126 F HA 0.614 5.142 4.527 0.000 0.000 0.314 126 F C -0.493 175.414 175.800 0.180 0.000 1.069 126 F CA -1.384 56.695 58.000 0.132 0.000 0.931 126 F CB 1.341 40.395 39.000 0.091 0.000 1.260 126 F HN 0.532 nan 8.300 nan 0.000 0.465 127 F N 4.854 124.927 119.950 0.205 0.000 2.471 127 F HA 0.462 4.989 4.527 0.000 0.000 0.365 127 F C -2.244 173.609 175.800 0.089 0.000 1.095 127 F CA -2.997 55.044 58.000 0.069 0.000 1.174 127 F CB 0.298 39.273 39.000 -0.041 0.000 1.105 127 F HN 0.177 nan 8.300 nan 0.000 0.535 128 P HA -0.043 nan 4.420 nan 0.000 0.266 128 P C -0.607 176.486 177.300 -0.346 0.000 1.193 128 P CA 0.078 63.005 63.100 -0.288 0.000 0.770 128 P CB 0.430 31.980 31.700 -0.250 0.000 0.836 129 E N 2.153 122.261 120.200 -0.152 0.000 2.437 129 E HA 0.060 4.411 4.350 0.001 0.000 0.263 129 E C 0.022 176.551 176.600 -0.118 0.000 1.030 129 E CA 0.901 57.240 56.400 -0.101 0.000 0.934 129 E CB 0.195 29.860 29.700 -0.058 0.000 0.943 129 E HN 0.415 nan 8.360 nan 0.000 0.444 130 M N 1.522 121.077 119.600 -0.075 0.000 2.433 130 M HA 0.119 4.600 4.480 0.001 0.000 0.290 130 M C -0.683 175.622 176.300 0.009 0.000 1.173 130 M CA -0.967 54.310 55.300 -0.037 0.000 0.905 130 M CB 2.192 34.743 32.600 -0.081 0.000 1.692 130 M HN 0.190 nan 8.290 nan 0.000 0.462 131 D N 3.332 123.772 120.400 0.067 0.000 2.359 131 D HA 0.140 4.780 4.640 0.001 0.000 0.250 131 D C 0.554 176.959 176.300 0.175 0.000 1.264 131 D CA 0.064 54.114 54.000 0.083 0.000 0.911 131 D CB 0.758 41.600 40.800 0.069 0.000 1.056 131 D HN 0.449 nan 8.370 nan 0.000 0.499 132 M N 2.309 121.972 119.600 0.105 0.000 2.618 132 M HA -0.046 4.435 4.480 0.001 0.000 0.240 132 M C 1.789 178.187 176.300 0.164 0.000 1.123 132 M CA 0.479 55.863 55.300 0.139 0.000 1.060 132 M CB -1.065 31.494 32.600 -0.068 0.000 1.535 132 M HN 0.429 nan 8.290 nan 0.000 0.507 133 T N -2.806 111.809 114.554 0.100 0.000 3.072 133 T HA -0.056 4.295 4.350 0.001 0.000 0.266 133 T C 1.249 175.963 174.700 0.023 0.000 1.127 133 T CA 1.107 63.240 62.100 0.055 0.000 1.107 133 T CB -0.636 68.246 68.868 0.023 0.000 0.910 133 T HN 0.455 nan 8.240 nan 0.000 0.513 134 N N -0.422 118.281 118.700 0.005 0.000 2.398 134 N HA 0.183 4.924 4.740 0.001 0.000 0.188 134 N C -0.643 174.616 175.510 -0.419 0.000 1.122 134 N CA -0.017 52.897 53.050 -0.227 0.000 0.866 134 N CB 0.152 38.437 38.487 -0.337 0.000 0.970 134 N HN 0.490 nan 8.380 nan 0.000 0.462 135 W N 1.083 122.375 121.300 -0.013 0.000 2.689 135 W HA 0.457 5.116 4.660 -0.001 0.000 0.340 135 W C -0.057 176.520 176.519 0.097 0.000 1.060 135 W CA -0.874 56.485 57.345 0.023 0.000 1.218 135 W CB 1.191 30.619 29.460 -0.053 0.000 1.410 135 W HN -0.372 nan 8.180 nan 0.000 0.528 136 K N 2.351 122.997 120.400 0.411 0.000 2.426 136 K HA 0.241 4.561 4.320 0.001 0.000 0.254 136 K C -0.800 176.015 176.600 0.358 0.000 0.936 136 K CA -0.581 55.891 56.287 0.309 0.000 0.801 136 K CB 1.714 34.312 32.500 0.163 0.000 1.139 136 K HN 0.636 nan 8.250 nan 0.000 0.424 137 E N 3.427 123.796 120.200 0.283 0.000 2.299 137 E HA 0.041 4.392 4.350 0.001 0.000 0.272 137 E C 0.552 177.169 176.600 0.028 0.000 1.043 137 E CA -0.272 56.138 56.400 0.017 0.000 0.895 137 E CB 0.823 30.488 29.700 -0.057 0.000 1.011 137 E HN 0.519 nan 8.360 nan 0.000 0.432 138 V N 2.791 122.714 119.914 0.015 0.000 3.645 138 V HA 0.407 4.527 4.120 0.001 0.000 0.275 138 V C -0.095 176.101 176.094 0.170 0.000 1.356 138 V CA -0.182 62.169 62.300 0.084 0.000 1.051 138 V CB -0.183 31.695 31.823 0.092 0.000 0.828 138 V HN 0.512 nan 8.190 nan 0.000 0.441 139 F N -0.406 119.500 119.950 -0.074 0.000 2.650 139 F HA 0.765 5.295 4.527 0.004 0.000 0.310 139 F C -1.452 174.304 175.800 -0.072 0.000 1.112 139 F CA -0.752 57.224 58.000 -0.041 0.000 0.986 139 F CB 2.045 41.044 39.000 -0.000 0.000 1.285 139 F HN -0.101 nan 8.300 nan 0.000 0.440 140 V N 4.706 124.091 119.914 -0.881 0.000 2.971 140 V HA 0.745 4.866 4.120 0.001 0.000 0.309 140 V C -1.811 173.758 176.094 -0.874 0.000 1.130 140 V CA -0.156 61.737 62.300 -0.679 0.000 0.964 140 V CB 2.130 33.735 31.823 -0.363 0.000 1.029 140 V HN 0.922 nan 8.190 nan 0.000 0.427 141 E N 3.814 123.717 120.200 -0.494 0.000 2.388 141 E HA 0.310 4.661 4.350 0.001 0.000 0.289 141 E C -1.545 174.800 176.600 -0.426 0.000 0.944 141 E CA -0.725 55.472 56.400 -0.338 0.000 0.792 141 E CB 1.837 31.489 29.700 -0.079 0.000 1.239 141 E HN 0.743 nan 8.360 nan 0.000 0.412 142 K N 2.494 122.535 120.400 -0.597 0.000 2.368 142 K HA 0.309 4.630 4.320 0.001 0.000 0.282 142 K C 0.198 176.252 176.600 -0.910 0.000 1.035 142 K CA 0.180 55.758 56.287 -1.182 0.000 0.973 142 K CB 0.662 32.530 32.500 -1.054 0.000 0.957 142 K HN 0.582 nan 8.250 nan 0.000 0.474 143 G N 2.856 110.868 108.800 -1.314 0.000 2.606 143 G HA2 0.169 4.130 3.960 0.001 0.000 0.252 143 G HA3 0.169 4.130 3.960 0.001 0.000 0.252 143 G C -0.838 173.539 174.900 -0.872 0.000 1.206 143 G CA -0.716 43.575 45.100 -1.349 0.000 0.861 143 G HN 0.606 nan 8.290 nan 0.000 0.561 144 L N 0.653 121.635 121.223 -0.402 0.000 2.369 144 L HA 0.432 4.772 4.340 0.001 0.000 0.279 144 L C 0.329 177.167 176.870 -0.055 0.000 1.108 144 L CA 0.146 54.892 54.840 -0.156 0.000 0.852 144 L CB 0.598 42.663 42.059 0.010 0.000 1.169 144 L HN 0.313 nan 8.230 nan 0.000 0.452 145 T N 5.340 119.837 114.554 -0.094 0.000 2.758 145 T HA 0.647 4.998 4.350 0.001 0.000 0.285 145 T C -0.772 173.923 174.700 -0.009 0.000 0.981 145 T CA -0.323 61.778 62.100 0.001 0.000 0.965 145 T CB 0.918 69.757 68.868 -0.049 0.000 0.927 145 T HN 0.853 nan 8.240 nan 0.000 0.448 146 D N 1.557 121.964 120.400 0.012 0.000 2.970 146 D HA 0.210 4.851 4.640 0.001 0.000 0.344 146 D C 0.713 177.005 176.300 -0.012 0.000 1.365 146 D CA -0.659 53.338 54.000 -0.005 0.000 0.910 146 D CB 0.151 40.952 40.800 0.003 0.000 1.445 146 D HN 0.199 nan 8.370 nan 0.000 0.532 147 E N 0.052 120.245 120.200 -0.012 0.000 2.070 147 E HA -0.150 4.201 4.350 0.001 0.000 0.197 147 E C 1.410 178.003 176.600 -0.012 0.000 1.004 147 E CA 1.924 58.313 56.400 -0.017 0.000 0.805 147 E CB -0.162 29.532 29.700 -0.010 0.000 0.744 147 E HN 0.418 nan 8.360 nan 0.000 0.451 148 K N -0.101 120.303 120.400 0.006 0.000 2.400 148 K HA 0.126 4.447 4.320 0.001 0.000 0.194 148 K C -0.044 176.575 176.600 0.031 0.000 1.033 148 K CA 0.277 56.575 56.287 0.018 0.000 1.021 148 K CB 0.360 32.877 32.500 0.029 0.000 0.808 148 K HN 0.049 nan 8.250 nan 0.000 0.505 149 N N 1.185 119.907 118.700 0.035 0.000 2.790 149 N HA 0.127 4.867 4.740 0.001 0.000 0.256 149 N C -2.585 172.944 175.510 0.030 0.000 1.409 149 N CA -1.078 52.011 53.050 0.064 0.000 0.799 149 N CB 1.679 40.254 38.487 0.147 0.000 1.170 149 N HN -0.128 nan 8.380 nan 0.000 0.507 150 P HA -0.069 nan 4.420 nan 0.000 0.217 150 P C -0.079 177.050 177.300 -0.284 0.000 1.151 150 P CA 1.245 64.188 63.100 -0.261 0.000 0.828 150 P CB 0.128 31.530 31.700 -0.497 0.000 0.788 151 Y N -1.026 119.296 120.300 0.038 0.000 2.295 151 Y HA 0.284 4.834 4.550 0.000 0.000 0.331 151 Y C 1.288 177.273 175.900 0.142 0.000 1.311 151 Y CA -0.211 57.919 58.100 0.050 0.000 1.430 151 Y CB -0.380 38.105 38.460 0.041 0.000 1.339 151 Y HN -0.369 nan 8.280 nan 0.000 0.552 152 T N 2.342 117.066 114.554 0.284 0.000 2.799 152 T HA 0.481 4.832 4.350 0.001 0.000 0.286 152 T C -1.251 173.506 174.700 0.095 0.000 0.973 152 T CA -0.466 61.696 62.100 0.103 0.000 1.035 152 T CB -0.169 68.712 68.868 0.020 0.000 0.932 152 T HN 0.542 nan 8.240 nan 0.000 0.469 153 Y N 0.444 120.552 120.300 -0.320 0.000 2.638 153 Y HA 0.740 5.292 4.550 0.002 0.000 0.335 153 Y C -2.143 173.495 175.900 -0.437 0.000 1.155 153 Y CA -1.778 56.135 58.100 -0.312 0.000 1.046 153 Y CB 1.232 39.509 38.460 -0.306 0.000 1.303 153 Y HN 0.451 nan 8.280 nan 0.000 0.460 154 Y N 0.472 120.496 120.300 -0.459 0.000 2.457 154 Y HA 0.463 5.014 4.550 0.002 0.000 0.343 154 Y C -1.300 174.281 175.900 -0.531 0.000 0.994 154 Y CA -1.652 56.084 58.100 -0.607 0.000 1.031 154 Y CB 1.703 39.898 38.460 -0.441 0.000 1.246 154 Y HN 0.609 nan 8.280 nan 0.000 0.449 155 Y N 3.158 123.299 120.300 -0.265 0.000 2.359 155 Y HA 0.353 4.904 4.550 0.001 0.000 0.334 155 Y C 0.315 176.053 175.900 -0.270 0.000 1.058 155 Y CA -0.085 57.869 58.100 -0.243 0.000 1.244 155 Y CB 0.546 38.718 38.460 -0.479 0.000 1.187 155 Y HN 0.460 nan 8.280 nan 0.000 0.510 156 H N 2.206 121.390 119.070 0.191 0.000 2.600 156 H HA 0.512 5.068 4.556 -0.001 0.000 0.357 156 H C -1.198 174.124 175.328 -0.010 0.000 1.106 156 H CA -0.800 55.247 56.048 -0.002 0.000 1.193 156 H CB 2.251 31.961 29.762 -0.086 0.000 1.594 156 H HN 0.379 nan 8.280 nan 0.000 0.526 157 V N 4.403 124.297 119.914 -0.034 0.000 2.444 157 V HA 0.255 4.376 4.120 0.001 0.000 0.294 157 V C -0.959 174.983 176.094 -0.254 0.000 1.022 157 V CA -0.772 61.451 62.300 -0.127 0.000 0.850 157 V CB 0.888 32.661 31.823 -0.084 0.000 0.992 157 V HN 0.581 nan 8.190 nan 0.000 0.426 158 Y N 2.186 122.491 120.300 0.009 0.000 2.429 158 Y HA 0.676 5.226 4.550 -0.001 0.000 0.342 158 Y C 0.392 176.426 175.900 0.222 0.000 1.004 158 Y CA -0.663 57.509 58.100 0.121 0.000 1.075 158 Y CB 1.937 40.453 38.460 0.093 0.000 1.214 158 Y HN 0.579 nan 8.280 nan 0.000 0.455 159 E N 1.124 121.606 120.200 0.469 0.000 2.378 159 E HA 0.357 4.708 4.350 0.001 0.000 0.265 159 E C -1.023 175.751 176.600 0.290 0.000 0.932 159 E CA -1.435 55.197 56.400 0.387 0.000 0.795 159 E CB 1.450 31.256 29.700 0.178 0.000 1.296 159 E HN 0.285 nan 8.360 nan 0.000 0.438 160 K N 1.734 122.123 120.400 -0.018 0.000 2.451 160 K HA 0.038 4.359 4.320 0.001 0.000 0.280 160 K C -0.189 176.300 176.600 -0.185 0.000 1.020 160 K CA 0.241 56.299 56.287 -0.381 0.000 1.008 160 K CB 0.350 32.621 32.500 -0.380 0.000 0.917 160 K HN 0.644 nan 8.250 nan 0.000 0.478 161 Q N 1.994 121.660 119.800 -0.225 0.000 2.244 161 Q HA 0.268 4.609 4.340 0.001 0.000 0.278 161 Q C 0.520 176.455 176.000 -0.109 0.000 1.093 161 Q CA 0.219 55.958 55.803 -0.108 0.000 0.916 161 Q CB -0.702 27.974 28.738 -0.102 0.000 1.159 161 Q HN 0.648 nan 8.270 nan 0.000 0.384 162 Q N 1.970 121.734 119.800 -0.060 0.000 2.286 162 Q HA 0.602 4.942 4.340 0.001 0.000 0.257 162 Q C -0.496 175.477 176.000 -0.045 0.000 0.941 162 Q CA -0.564 55.206 55.803 -0.054 0.000 0.912 162 Q CB 0.959 29.679 28.738 -0.031 0.000 1.192 162 Q HN 0.736 nan 8.270 nan 0.000 0.410 163 L N 2.420 123.613 121.223 -0.049 0.000 2.292 163 L HA 0.412 4.753 4.340 0.001 0.000 0.284 163 L C 0.068 176.922 176.870 -0.028 0.000 1.065 163 L CA -0.907 53.909 54.840 -0.039 0.000 0.806 163 L CB 1.673 43.704 42.059 -0.046 0.000 1.175 163 L HN 0.590 nan 8.230 nan 0.000 0.431 164 V N 4.876 124.778 119.914 -0.021 0.000 2.637 164 V HA 0.251 4.371 4.120 0.001 0.000 0.296 164 V C -1.519 174.565 176.094 -0.017 0.000 1.046 164 V CA -1.175 61.116 62.300 -0.015 0.000 1.066 164 V CB 0.146 31.962 31.823 -0.011 0.000 0.968 164 V HN 0.729 nan 8.190 nan 0.000 0.483 165 P HA 0.581 nan 4.420 nan 0.000 0.275 165 P C 0.002 177.294 177.300 -0.013 0.000 1.266 165 P CA -0.327 62.764 63.100 -0.015 0.000 0.793 165 P CB 0.421 32.113 31.700 -0.013 0.000 1.074 166 R N 0.000 120.492 120.500 -0.013 0.000 2.786 166 R HA 0.000 4.341 4.340 0.001 0.000 0.208 166 R CA 0.000 56.094 56.100 -0.011 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