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 1ko1_1_A DATA FIRST_RESID 3 DATA SEQUENCE TTNHDHHIYV LMGVSGSGKS AVASEVAHQL HAAFLDGDFL HPRRNIEKMA DATA SEQUENCE SGEPLNDDDR KPWLQALNDA AFAMQRTNKV SLIVCSALKK HYRDLLREGN DATA SEQUENCE PNLSFIYLKG DFDVIESRLX XXXXXXXXTQ MLVTQFETLQ EPGADETDVL DATA SEQUENCE VVDIDQPLEG VVASTIEVIK KG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.705 174.700 0.008 0.000 1.109 3 T CA 0.000 62.179 62.100 0.132 0.000 1.349 3 T CB 0.000 68.904 68.868 0.059 0.000 0.612 4 T N 3.226 117.799 114.554 0.032 0.000 2.901 4 T HA 0.309 4.429 4.350 -0.384 0.000 0.301 4 T C 0.131 174.660 174.700 -0.286 0.000 1.012 4 T CA -0.108 61.896 62.100 -0.159 0.000 1.135 4 T CB 0.114 68.850 68.868 -0.219 0.000 0.936 4 T HN 0.425 nan 8.240 nan 0.000 0.539 5 N N 1.777 120.276 118.700 -0.336 0.000 2.699 5 N HA 0.145 4.655 4.740 -0.384 0.000 0.232 5 N C 0.499 175.819 175.510 -0.318 0.000 1.027 5 N CA -0.436 52.400 53.050 -0.357 0.000 0.920 5 N CB 0.259 38.389 38.487 -0.595 0.000 1.148 5 N HN 0.535 nan 8.380 nan 0.000 0.509 6 H N 0.460 119.469 119.070 -0.101 0.000 2.557 6 H HA -0.046 4.280 4.556 -0.384 0.000 0.287 6 H C 0.491 175.811 175.328 -0.013 0.000 1.043 6 H CA 0.991 57.018 56.048 -0.035 0.000 1.226 6 H CB 0.462 30.215 29.762 -0.015 0.000 1.361 6 H HN 0.526 nan 8.280 nan 0.000 0.592 7 D N -0.396 120.005 120.400 0.001 0.000 2.289 7 D HA -0.029 4.381 4.640 -0.384 0.000 0.207 7 D C 0.384 176.774 176.300 0.151 0.000 0.966 7 D CA 0.617 54.636 54.000 0.031 0.000 0.868 7 D CB 0.084 40.856 40.800 -0.047 0.000 0.943 7 D HN 0.582 nan 8.370 nan 0.000 0.514 8 H N -1.302 117.782 119.070 0.022 0.000 2.496 8 H HA 0.454 4.784 4.556 -0.378 0.000 0.342 8 H C -0.512 174.837 175.328 0.036 0.000 1.170 8 H CA -0.628 55.428 56.048 0.013 0.000 1.274 8 H CB 1.467 31.197 29.762 -0.053 0.000 1.538 8 H HN -0.074 nan 8.280 nan 0.000 0.542 9 H N 0.191 119.284 119.070 0.038 0.000 2.930 9 H HA 0.396 4.721 4.556 -0.386 0.000 0.371 9 H C -1.442 173.766 175.328 -0.200 0.000 1.169 9 H CA -0.559 55.406 56.048 -0.139 0.000 1.157 9 H CB 1.157 30.799 29.762 -0.200 0.000 1.789 9 H HN 0.408 nan 8.280 nan 0.000 0.547 10 I N 4.011 124.173 120.570 -0.680 0.000 2.406 10 I HA 0.230 4.170 4.170 -0.384 0.000 0.290 10 I C -1.121 174.664 176.117 -0.554 0.000 0.999 10 I CA -0.474 60.578 61.300 -0.415 0.000 1.124 10 I CB 1.127 38.910 38.000 -0.361 0.000 1.289 10 I HN 0.489 nan 8.210 nan 0.000 0.441 11 Y N 5.196 125.457 120.300 -0.065 0.000 2.328 11 Y HA 0.489 4.807 4.550 -0.387 0.000 0.337 11 Y C -0.121 175.706 175.900 -0.123 0.000 0.966 11 Y CA -1.005 57.061 58.100 -0.056 0.000 1.136 11 Y CB 1.555 40.039 38.460 0.039 0.000 1.170 11 Y HN 0.165 nan 8.280 nan 0.000 0.470 12 V N 5.584 125.403 119.914 -0.160 0.000 2.368 12 V HA 0.153 4.042 4.120 -0.384 0.000 0.266 12 V C 0.067 176.204 176.094 0.071 0.000 1.045 12 V CA -0.691 61.521 62.300 -0.148 0.000 0.899 12 V CB 0.448 31.996 31.823 -0.459 0.000 1.006 12 V HN 0.589 nan 8.190 nan 0.000 0.470 13 L N 7.253 128.545 121.223 0.116 0.000 2.385 13 L HA 0.407 4.517 4.340 -0.384 0.000 0.281 13 L C 0.171 177.146 176.870 0.175 0.000 1.106 13 L CA 0.472 55.401 54.840 0.148 0.000 0.856 13 L CB 0.546 42.665 42.059 0.100 0.000 1.186 13 L HN 0.760 nan 8.230 nan 0.000 0.453 14 M N 1.996 121.736 119.600 0.233 0.000 2.821 14 M HA 0.999 5.249 4.480 -0.384 0.000 0.304 14 M C 0.071 176.503 176.300 0.220 0.000 1.233 14 M CA -0.560 54.866 55.300 0.210 0.000 0.851 14 M CB 2.516 35.243 32.600 0.211 0.000 1.723 14 M HN 0.446 nan 8.290 nan 0.000 0.493 15 G N 0.047 108.933 108.800 0.142 0.000 2.334 15 G HA2 0.306 4.035 3.960 -0.384 0.000 0.566 15 G HA3 0.306 4.035 3.960 -0.384 0.000 0.566 15 G C -0.957 173.979 174.900 0.059 0.000 1.413 15 G CA -0.603 44.600 45.100 0.172 0.000 0.993 15 G HN 1.578 nan 8.290 nan 0.000 0.642 16 V N -0.832 119.065 119.914 -0.028 0.000 3.237 16 V HA 0.706 4.595 4.120 -0.384 0.000 0.305 16 V C 1.389 177.475 176.094 -0.013 0.000 1.096 16 V CA 0.444 62.696 62.300 -0.079 0.000 1.130 16 V CB 1.303 32.963 31.823 -0.271 0.000 1.048 16 V HN 2.280 nan 8.190 nan 0.000 0.484 17 S N 2.317 118.020 115.700 0.005 0.000 2.546 17 S HA 0.447 4.686 4.470 -0.384 0.000 0.290 17 S C 1.284 175.891 174.600 0.012 0.000 1.290 17 S CA 0.654 58.866 58.200 0.021 0.000 1.069 17 S CB -0.439 62.775 63.200 0.024 0.000 0.846 17 S HN 2.787 nan 8.310 nan 0.000 0.495 18 G N 2.890 111.699 108.800 0.015 0.000 2.179 18 G HA2 -0.263 3.467 3.960 -0.384 0.000 0.220 18 G HA3 -0.263 3.467 3.960 -0.384 0.000 0.220 18 G C 0.703 175.610 174.900 0.011 0.000 0.990 18 G CA 0.540 45.646 45.100 0.009 0.000 0.646 18 G HN 1.618 nan 8.290 nan 0.000 0.517 19 S N 0.106 115.817 115.700 0.018 0.000 2.593 19 S HA 0.440 4.680 4.470 -0.384 0.000 0.217 19 S C 1.910 176.521 174.600 0.018 0.000 0.966 19 S CA 1.115 59.328 58.200 0.022 0.000 0.914 19 S CB 0.322 63.545 63.200 0.038 0.000 0.776 19 S HN 2.297 nan 8.310 nan 0.000 0.523 20 G N 1.853 110.663 108.800 0.017 0.000 2.182 20 G HA2 -0.285 3.445 3.960 -0.384 0.000 0.248 20 G HA3 -0.285 3.445 3.960 -0.384 0.000 0.248 20 G C 0.661 175.568 174.900 0.011 0.000 1.042 20 G CA 0.452 45.558 45.100 0.010 0.000 0.775 20 G HN 0.512 nan 8.290 nan 0.000 0.501 21 K N 0.016 120.435 120.400 0.031 0.000 2.009 21 K HA -0.088 4.001 4.320 -0.384 0.000 0.210 21 K C 2.670 179.286 176.600 0.027 0.000 1.049 21 K CA 1.786 58.099 56.287 0.042 0.000 0.929 21 K CB -0.261 32.284 32.500 0.074 0.000 0.714 21 K HN 0.380 nan 8.250 nan 0.000 0.440 22 S N 0.789 116.517 115.700 0.048 0.000 2.368 22 S HA -0.105 4.134 4.470 -0.384 0.000 0.224 22 S C 2.130 176.720 174.600 -0.016 0.000 1.029 22 S CA 1.140 59.388 58.200 0.079 0.000 0.988 22 S CB -0.163 63.105 63.200 0.114 0.000 0.838 22 S HN 0.428 nan 8.310 nan 0.000 0.462 23 A N 1.073 123.883 122.820 -0.017 0.000 1.930 23 A HA -0.003 4.086 4.320 -0.384 0.000 0.217 23 A C 2.311 179.839 177.584 -0.093 0.000 1.175 23 A CA 1.274 53.286 52.037 -0.042 0.000 0.627 23 A CB -0.749 18.240 19.000 -0.020 0.000 0.815 23 A HN 0.339 nan 8.150 nan 0.000 0.443 24 V N -0.188 119.672 119.914 -0.091 0.000 2.307 24 V HA -0.197 3.693 4.120 -0.384 0.000 0.245 24 V C 3.070 179.044 176.094 -0.199 0.000 1.045 24 V CA 1.802 64.035 62.300 -0.112 0.000 1.024 24 V CB -1.266 30.514 31.823 -0.073 0.000 0.651 24 V HN 0.598 nan 8.190 nan 0.000 0.449 25 A N -0.161 122.495 122.820 -0.274 0.000 1.883 25 A HA -0.254 3.836 4.320 -0.384 0.000 0.217 25 A C 2.497 179.570 177.584 -0.851 0.000 1.186 25 A CA 2.517 54.243 52.037 -0.519 0.000 0.624 25 A CB -0.906 17.751 19.000 -0.572 0.000 0.822 25 A HN 0.503 nan 8.150 nan 0.000 0.444 26 S N -0.645 114.526 115.700 -0.881 0.000 2.359 26 S HA -0.210 4.030 4.470 -0.384 0.000 0.223 26 S C 2.044 176.480 174.600 -0.274 0.000 1.039 26 S CA 1.787 59.635 58.200 -0.587 0.000 1.042 26 S CB -0.351 62.730 63.200 -0.198 0.000 0.915 26 S HN 0.708 nan 8.310 nan 0.000 0.439 27 E N 1.110 121.190 120.200 -0.200 0.000 2.047 27 E HA -0.086 4.034 4.350 -0.384 0.000 0.191 27 E C 1.942 178.484 176.600 -0.097 0.000 0.987 27 E CA 1.095 57.431 56.400 -0.107 0.000 0.799 27 E CB -0.474 29.172 29.700 -0.089 0.000 0.752 27 E HN 0.249 nan 8.360 nan 0.000 0.449 28 V N 1.042 120.865 119.914 -0.152 0.000 2.255 28 V HA -0.311 3.579 4.120 -0.384 0.000 0.247 28 V C 2.422 178.433 176.094 -0.139 0.000 1.051 28 V CA 2.032 64.246 62.300 -0.144 0.000 1.018 28 V CB -1.151 30.577 31.823 -0.158 0.000 0.641 28 V HN 0.465 nan 8.190 nan 0.000 0.445 29 A N -0.998 121.727 122.820 -0.159 0.000 1.917 29 A HA -0.326 3.764 4.320 -0.384 0.000 0.219 29 A C 2.265 179.802 177.584 -0.077 0.000 1.182 29 A CA 2.234 54.219 52.037 -0.086 0.000 0.633 29 A CB -0.926 18.051 19.000 -0.039 0.000 0.819 29 A HN 0.742 nan 8.150 nan 0.000 0.448 30 H N -0.466 118.514 119.070 -0.150 0.000 2.357 30 H HA -0.076 4.266 4.556 -0.356 0.000 0.301 30 H C 2.073 177.219 175.328 -0.304 0.000 1.082 30 H CA 1.873 57.825 56.048 -0.160 0.000 1.342 30 H CB -0.028 29.672 29.762 -0.103 0.000 1.389 30 H HN 0.645 nan 8.280 nan 0.000 0.511 31 Q N 0.084 119.732 119.800 -0.252 0.000 2.167 31 Q HA -0.060 4.050 4.340 -0.384 0.000 0.202 31 Q C 2.327 178.059 176.000 -0.446 0.000 0.970 31 Q CA 0.971 56.586 55.803 -0.314 0.000 0.855 31 Q CB 0.252 28.910 28.738 -0.133 0.000 0.911 31 Q HN 0.475 nan 8.270 nan 0.000 0.438 32 L N -0.810 120.207 121.223 -0.344 0.000 2.592 32 L HA 0.092 4.202 4.340 -0.384 0.000 0.227 32 L C -0.376 176.391 176.870 -0.172 0.000 1.127 32 L CA 0.011 54.726 54.840 -0.210 0.000 0.884 32 L CB -0.221 41.778 42.059 -0.100 0.000 1.065 32 L HN 0.358 nan 8.230 nan 0.000 0.457 33 H N -1.293 117.720 119.070 -0.096 0.000 2.839 33 H HA -0.134 4.402 4.556 -0.033 0.000 0.298 33 H C 0.458 175.767 175.328 -0.032 0.000 1.224 33 H CA 0.277 56.279 56.048 -0.076 0.000 1.144 33 H CB -1.593 28.122 29.762 -0.078 0.000 1.372 33 H HN 0.481 nan 8.280 nan 0.000 0.408 34 A N 0.278 123.107 122.820 0.015 0.000 2.279 34 A HA 0.834 4.923 4.320 -0.384 0.000 0.303 34 A C 0.760 178.390 177.584 0.076 0.000 1.108 34 A CA -0.122 51.941 52.037 0.043 0.000 0.830 34 A CB 0.750 19.770 19.000 0.032 0.000 1.106 34 A HN 0.709 nan 8.150 nan 0.000 0.493 35 A N 0.166 123.032 122.820 0.076 0.000 2.371 35 A HA 0.578 4.668 4.320 -0.384 0.000 0.257 35 A C -0.707 176.997 177.584 0.199 0.000 1.089 35 A CA 0.040 52.136 52.037 0.100 0.000 0.794 35 A CB -0.047 18.978 19.000 0.042 0.000 1.029 35 A HN 1.489 nan 8.150 nan 0.000 0.488 36 F N 2.113 122.076 119.950 0.022 0.000 2.573 36 F HA 0.608 4.902 4.527 -0.388 0.000 0.316 36 F C -1.590 174.231 175.800 0.036 0.000 1.148 36 F CA -1.643 56.372 58.000 0.026 0.000 0.940 36 F CB 1.819 40.840 39.000 0.035 0.000 1.214 36 F HN 0.496 nan 8.300 nan 0.000 0.448 37 L N 6.279 127.261 121.223 -0.402 0.000 2.406 37 L HA 0.492 4.601 4.340 -0.384 0.000 0.272 37 L C -1.367 175.130 176.870 -0.622 0.000 0.980 37 L CA -0.263 54.254 54.840 -0.538 0.000 0.831 37 L CB 1.405 43.352 42.059 -0.186 0.000 1.253 37 L HN 0.609 nan 8.230 nan 0.000 0.406 38 D N 3.295 123.251 120.400 -0.740 0.000 2.365 38 D HA 0.249 4.658 4.640 -0.384 0.000 0.237 38 D C 1.174 177.259 176.300 -0.358 0.000 1.190 38 D CA 0.414 54.106 54.000 -0.513 0.000 0.867 38 D CB 1.840 42.178 40.800 -0.770 0.000 1.050 38 D HN 0.811 nan 8.370 nan 0.000 0.491 39 G N 3.515 112.231 108.800 -0.140 0.000 2.501 39 G HA2 -0.251 3.479 3.960 -0.384 0.000 0.220 39 G HA3 -0.251 3.479 3.960 -0.384 0.000 0.220 39 G C 1.131 176.146 174.900 0.191 0.000 1.114 39 G CA 0.155 45.257 45.100 0.003 0.000 0.757 39 G HN 0.527 nan 8.290 nan 0.000 0.559 40 D N 0.252 120.658 120.400 0.009 0.000 2.265 40 D HA -0.082 4.327 4.640 -0.384 0.000 0.208 40 D C 1.701 178.095 176.300 0.156 0.000 0.977 40 D CA 0.594 54.622 54.000 0.046 0.000 0.871 40 D CB -0.206 40.510 40.800 -0.140 0.000 0.925 40 D HN 0.543 nan 8.370 nan 0.000 0.485 41 F N -0.065 119.946 119.950 0.103 0.000 2.789 41 F HA 0.117 4.412 4.527 -0.386 0.000 0.300 41 F C 1.893 177.736 175.800 0.072 0.000 1.132 41 F CA -0.164 57.870 58.000 0.057 0.000 1.404 41 F CB 0.364 39.365 39.000 0.002 0.000 1.114 41 F HN -0.143 nan 8.300 nan 0.000 0.584 42 L N -1.121 120.273 121.223 0.285 0.000 2.667 42 L HA 0.139 4.248 4.340 -0.384 0.000 0.232 42 L C 0.097 177.125 176.870 0.264 0.000 1.138 42 L CA -0.091 54.887 54.840 0.229 0.000 0.921 42 L CB -0.666 41.496 42.059 0.172 0.000 1.180 42 L HN 0.079 nan 8.230 nan 0.000 0.487 43 H N 1.328 120.493 119.070 0.159 0.000 2.815 43 H HA 0.101 4.427 4.556 -0.384 0.000 0.350 43 H C -2.023 173.302 175.328 -0.005 0.000 1.080 43 H CA -1.258 54.752 56.048 -0.063 0.000 1.433 43 H CB 0.735 30.300 29.762 -0.329 0.000 1.432 43 H HN -0.065 nan 8.280 nan 0.000 0.592 44 P HA 0.055 nan 4.420 nan 0.000 0.276 44 P C 0.176 177.494 177.300 0.029 0.000 1.230 44 P CA -0.294 62.861 63.100 0.092 0.000 0.776 44 P CB 0.961 32.715 31.700 0.091 0.000 0.888 45 R N 2.618 123.128 120.500 0.017 0.000 2.159 45 R HA -0.261 3.849 4.340 -0.384 0.000 0.249 45 R C 1.940 178.216 176.300 -0.040 0.000 1.136 45 R CA 1.642 57.735 56.100 -0.012 0.000 0.951 45 R CB -0.631 29.666 30.300 -0.004 0.000 0.876 45 R HN 0.487 nan 8.270 nan 0.000 0.440 46 R N 0.509 120.992 120.500 -0.028 0.000 2.133 46 R HA -0.162 3.948 4.340 -0.384 0.000 0.247 46 R C 1.953 178.202 176.300 -0.085 0.000 1.151 46 R CA 1.771 57.846 56.100 -0.041 0.000 0.971 46 R CB -0.581 29.707 30.300 -0.020 0.000 0.866 46 R HN 0.537 nan 8.270 nan 0.000 0.447 47 N N 0.189 118.816 118.700 -0.122 0.000 2.171 47 N HA -0.079 4.431 4.740 -0.384 0.000 0.184 47 N C 1.976 177.281 175.510 -0.341 0.000 1.021 47 N CA 0.703 53.588 53.050 -0.275 0.000 0.854 47 N CB -0.053 38.195 38.487 -0.398 0.000 0.994 47 N HN 0.141 nan 8.380 nan 0.000 0.426 48 I N 2.016 122.441 120.570 -0.243 0.000 2.099 48 I HA -0.275 3.665 4.170 -0.384 0.000 0.239 48 I C 2.157 178.190 176.117 -0.141 0.000 1.066 48 I CA 1.190 62.380 61.300 -0.184 0.000 1.324 48 I CB -0.318 37.629 38.000 -0.087 0.000 1.037 48 I HN 0.121 nan 8.210 nan 0.000 0.401 49 E N 0.908 121.048 120.200 -0.100 0.000 2.147 49 E HA -0.307 3.812 4.350 -0.384 0.000 0.199 49 E C 2.011 178.565 176.600 -0.078 0.000 1.005 49 E CA 1.343 57.699 56.400 -0.073 0.000 0.810 49 E CB -0.475 29.194 29.700 -0.052 0.000 0.736 49 E HN 0.504 nan 8.360 nan 0.000 0.460 50 K N -0.130 120.209 120.400 -0.102 0.000 2.283 50 K HA -0.036 4.054 4.320 -0.384 0.000 0.202 50 K C 1.908 178.455 176.600 -0.089 0.000 1.048 50 K CA 0.631 56.865 56.287 -0.088 0.000 0.948 50 K CB 0.123 32.564 32.500 -0.097 0.000 0.742 50 K HN 0.023 nan 8.250 nan 0.000 0.458 51 M N -0.358 119.172 119.600 -0.117 0.000 2.349 51 M HA 0.014 4.264 4.480 -0.384 0.000 0.266 51 M C 2.226 178.488 176.300 -0.063 0.000 1.076 51 M CA 0.805 56.046 55.300 -0.098 0.000 1.126 51 M CB -0.856 31.665 32.600 -0.132 0.000 1.392 51 M HN 0.091 nan 8.290 nan 0.000 0.440 52 A N 1.221 124.005 122.820 -0.059 0.000 1.892 52 A HA -0.172 3.918 4.320 -0.384 0.000 0.218 52 A C 2.383 179.950 177.584 -0.029 0.000 1.188 52 A CA 2.643 54.657 52.037 -0.039 0.000 0.631 52 A CB -0.964 18.014 19.000 -0.037 0.000 0.822 52 A HN 0.604 nan 8.150 nan 0.000 0.447 53 S N -1.954 113.728 115.700 -0.030 0.000 2.558 53 S HA 0.390 4.629 4.470 -0.384 0.000 0.217 53 S C 1.215 175.805 174.600 -0.017 0.000 0.975 53 S CA 0.958 59.145 58.200 -0.020 0.000 0.912 53 S CB -0.316 62.873 63.200 -0.019 0.000 0.776 53 S HN 2.065 nan 8.310 nan 0.000 0.526 54 G N 1.122 109.909 108.800 -0.023 0.000 2.248 54 G HA2 -0.190 3.540 3.960 -0.384 0.000 0.263 54 G HA3 -0.190 3.540 3.960 -0.384 0.000 0.263 54 G C -0.534 174.358 174.900 -0.012 0.000 1.082 54 G CA -0.173 44.918 45.100 -0.015 0.000 0.863 54 G HN 0.618 nan 8.290 nan 0.000 0.495 55 E N 0.431 120.617 120.200 -0.023 0.000 2.166 55 E HA 0.435 4.555 4.350 -0.384 0.000 0.275 55 E C -2.513 174.074 176.600 -0.020 0.000 0.941 55 E CA -2.114 54.276 56.400 -0.016 0.000 0.784 55 E CB 1.808 31.496 29.700 -0.020 0.000 1.115 55 E HN 0.164 nan 8.360 nan 0.000 0.399 56 P HA 0.037 nan 4.420 nan 0.000 0.271 56 P C -0.379 176.924 177.300 0.004 0.000 1.216 56 P CA -0.030 63.075 63.100 0.008 0.000 0.771 56 P CB 0.551 32.269 31.700 0.030 0.000 0.864 57 L N 2.918 124.141 121.223 -0.001 0.000 2.464 57 L HA 0.221 4.330 4.340 -0.384 0.000 0.264 57 L C 1.120 178.023 176.870 0.055 0.000 1.199 57 L CA -0.154 54.684 54.840 -0.003 0.000 0.818 57 L CB 0.330 42.356 42.059 -0.055 0.000 1.102 57 L HN 0.550 nan 8.230 nan 0.000 0.473 58 N N -0.341 118.392 118.700 0.055 0.000 2.432 58 N HA 0.115 4.624 4.740 -0.384 0.000 0.292 58 N C 0.081 175.675 175.510 0.140 0.000 1.193 58 N CA -0.550 52.555 53.050 0.093 0.000 0.878 58 N CB 1.177 39.701 38.487 0.062 0.000 1.252 58 N HN 0.372 nan 8.380 nan 0.000 0.520 59 D N 0.102 120.610 120.400 0.180 0.000 2.097 59 D HA -0.142 4.268 4.640 -0.384 0.000 0.195 59 D C 0.661 177.072 176.300 0.184 0.000 0.989 59 D CA 1.475 55.627 54.000 0.252 0.000 0.827 59 D CB -0.237 40.704 40.800 0.235 0.000 0.966 59 D HN 0.764 nan 8.370 nan 0.000 0.456 60 D N -0.115 120.361 120.400 0.126 0.000 2.264 60 D HA -0.106 4.304 4.640 -0.384 0.000 0.208 60 D C 1.372 177.728 176.300 0.092 0.000 0.966 60 D CA 0.687 54.748 54.000 0.100 0.000 0.864 60 D CB 0.226 41.068 40.800 0.070 0.000 0.933 60 D HN 0.044 nan 8.370 nan 0.000 0.499 61 D N -0.022 120.429 120.400 0.085 0.000 2.077 61 D HA -0.112 4.297 4.640 -0.384 0.000 0.193 61 D C 2.027 178.395 176.300 0.113 0.000 0.989 61 D CA 0.881 54.920 54.000 0.065 0.000 0.831 61 D CB -0.163 40.655 40.800 0.029 0.000 0.979 61 D HN 0.231 nan 8.370 nan 0.000 0.449 62 R N 0.848 121.427 120.500 0.132 0.000 2.237 62 R HA -0.049 4.061 4.340 -0.384 0.000 0.219 62 R C 2.173 178.594 176.300 0.201 0.000 1.080 62 R CA 0.457 56.686 56.100 0.214 0.000 0.995 62 R CB -0.011 30.298 30.300 0.015 0.000 0.875 62 R HN 0.162 nan 8.270 nan 0.000 0.462 63 K N 1.076 121.562 120.400 0.143 0.000 2.001 63 K HA -0.154 3.935 4.320 -0.384 0.000 0.214 63 K C -0.841 175.811 176.600 0.087 0.000 1.050 63 K CA 1.657 58.010 56.287 0.110 0.000 0.934 63 K CB -0.605 31.963 32.500 0.114 0.000 0.718 63 K HN 0.075 nan 8.250 nan 0.000 0.443 64 P HA -0.127 nan 4.420 nan 0.000 0.221 64 P C 0.675 178.047 177.300 0.120 0.000 1.150 64 P CA 0.720 63.875 63.100 0.092 0.000 0.800 64 P CB -0.156 31.603 31.700 0.098 0.000 0.787 65 W N 1.156 122.418 121.300 -0.063 0.000 2.333 65 W HA -0.166 4.263 4.660 -0.384 0.000 0.316 65 W C 1.864 178.285 176.519 -0.162 0.000 1.215 65 W CA 1.439 58.691 57.345 -0.156 0.000 1.278 65 W CB -1.288 28.008 29.460 -0.274 0.000 1.154 65 W HN -0.216 nan 8.180 nan 0.000 0.486 66 L N 0.360 121.417 121.223 -0.276 0.000 2.046 66 L HA -0.256 3.854 4.340 -0.384 0.000 0.208 66 L C 2.647 179.366 176.870 -0.253 0.000 1.077 66 L CA 1.883 56.464 54.840 -0.433 0.000 0.747 66 L CB -1.260 40.610 42.059 -0.313 0.000 0.896 66 L HN 0.064 nan 8.230 nan 0.000 0.432 67 Q N 0.302 120.025 119.800 -0.129 0.000 2.084 67 Q HA -0.174 3.936 4.340 -0.384 0.000 0.202 67 Q C 2.207 178.153 176.000 -0.089 0.000 0.978 67 Q CA 2.110 57.861 55.803 -0.088 0.000 0.844 67 Q CB -0.289 28.426 28.738 -0.038 0.000 0.898 67 Q HN 0.458 nan 8.270 nan 0.000 0.426 68 A N -0.370 122.402 122.820 -0.079 0.000 1.968 68 A HA -0.062 4.027 4.320 -0.384 0.000 0.217 68 A C 2.080 179.599 177.584 -0.107 0.000 1.169 68 A CA 1.066 53.068 52.037 -0.059 0.000 0.638 68 A CB -0.572 18.427 19.000 -0.001 0.000 0.812 68 A HN 0.432 nan 8.150 nan 0.000 0.446 69 L N -0.065 121.027 121.223 -0.217 0.000 2.056 69 L HA -0.185 3.925 4.340 -0.384 0.000 0.207 69 L C 2.629 179.396 176.870 -0.171 0.000 1.078 69 L CA 1.342 56.033 54.840 -0.248 0.000 0.749 69 L CB -0.566 41.226 42.059 -0.446 0.000 0.901 69 L HN 0.537 nan 8.230 nan 0.000 0.433 70 N N 0.403 119.006 118.700 -0.161 0.000 2.069 70 N HA -0.237 4.272 4.740 -0.384 0.000 0.191 70 N C 1.381 176.862 175.510 -0.048 0.000 1.031 70 N CA 2.063 55.049 53.050 -0.107 0.000 0.852 70 N CB -0.084 38.341 38.487 -0.104 0.000 1.018 70 N HN 0.266 nan 8.380 nan 0.000 0.423 71 D N 0.575 120.949 120.400 -0.044 0.000 2.117 71 D HA -0.071 4.339 4.640 -0.384 0.000 0.197 71 D C 1.824 178.155 176.300 0.051 0.000 0.987 71 D CA 1.321 55.327 54.000 0.009 0.000 0.829 71 D CB -0.513 40.282 40.800 -0.009 0.000 0.961 71 D HN 0.436 nan 8.370 nan 0.000 0.460 72 A N 0.871 123.689 122.820 -0.004 0.000 1.930 72 A HA 0.012 4.102 4.320 -0.384 0.000 0.217 72 A C 2.290 179.863 177.584 -0.018 0.000 1.175 72 A CA 1.960 53.990 52.037 -0.010 0.000 0.627 72 A CB -0.592 18.384 19.000 -0.039 0.000 0.815 72 A HN 0.228 nan 8.150 nan 0.000 0.443 73 A N -1.024 121.776 122.820 -0.034 0.000 1.902 73 A HA -0.052 4.037 4.320 -0.384 0.000 0.217 73 A C 2.046 179.615 177.584 -0.025 0.000 1.181 73 A CA 1.591 53.593 52.037 -0.058 0.000 0.623 73 A CB -0.729 18.211 19.000 -0.100 0.000 0.818 73 A HN 0.678 nan 8.150 nan 0.000 0.443 74 F N 0.980 120.870 119.950 -0.100 0.000 2.134 74 F HA -0.053 4.246 4.527 -0.379 0.000 0.299 74 F C 2.501 178.265 175.800 -0.059 0.000 1.097 74 F CA 1.194 59.144 58.000 -0.084 0.000 1.264 74 F CB -0.398 38.556 39.000 -0.076 0.000 1.001 74 F HN 0.248 nan 8.300 nan 0.000 0.479 75 A N 0.560 123.392 122.820 0.020 0.000 1.877 75 A HA -0.213 3.877 4.320 -0.384 0.000 0.216 75 A C 2.271 179.778 177.584 -0.129 0.000 1.186 75 A CA 2.031 54.028 52.037 -0.067 0.000 0.620 75 A CB -0.834 18.180 19.000 0.022 0.000 0.822 75 A HN 0.509 nan 8.150 nan 0.000 0.443 76 M N -0.359 119.184 119.600 -0.095 0.000 2.117 76 M HA -0.247 4.003 4.480 -0.384 0.000 0.262 76 M C 2.342 178.570 176.300 -0.120 0.000 1.065 76 M CA 2.025 57.271 55.300 -0.089 0.000 1.114 76 M CB -0.479 32.084 32.600 -0.062 0.000 1.361 76 M HN 0.682 nan 8.290 nan 0.000 0.408 77 Q N 0.683 120.389 119.800 -0.156 0.000 2.364 77 Q HA -0.109 4.000 4.340 -0.384 0.000 0.207 77 Q C 1.569 177.546 176.000 -0.038 0.000 0.970 77 Q CA 1.211 56.943 55.803 -0.119 0.000 0.888 77 Q CB -0.603 28.042 28.738 -0.154 0.000 0.951 77 Q HN 0.470 nan 8.270 nan 0.000 0.469 78 R N 0.641 121.033 120.500 -0.179 0.000 2.081 78 R HA -0.053 4.056 4.340 -0.384 0.000 0.235 78 R C 1.311 177.622 176.300 0.018 0.000 1.131 78 R CA 1.809 57.836 56.100 -0.121 0.000 0.960 78 R CB -0.628 29.547 30.300 -0.208 0.000 0.856 78 R HN 0.560 nan 8.270 nan 0.000 0.436 79 T N -2.414 112.104 114.554 -0.059 0.000 3.231 79 T HA 0.243 4.362 4.350 -0.384 0.000 0.292 79 T C -0.037 174.545 174.700 -0.197 0.000 1.001 79 T CA -0.689 61.365 62.100 -0.078 0.000 0.920 79 T CB 0.028 68.866 68.868 -0.051 0.000 1.140 79 T HN -0.019 nan 8.240 nan 0.000 0.525 80 N N 1.099 119.613 118.700 -0.310 0.000 2.258 80 N HA 0.357 4.867 4.740 -0.384 0.000 0.299 80 N C 0.213 175.383 175.510 -0.568 0.000 1.047 80 N CA -0.605 52.254 53.050 -0.319 0.000 0.814 80 N CB 2.645 41.047 38.487 -0.141 0.000 1.413 80 N HN 0.117 nan 8.380 nan 0.000 0.478 81 K N 0.111 120.241 120.400 -0.450 0.000 2.155 81 K HA 0.087 4.176 4.320 -0.384 0.000 0.203 81 K C 0.234 176.821 176.600 -0.020 0.000 1.052 81 K CA 0.883 57.002 56.287 -0.280 0.000 0.948 81 K CB 0.352 32.804 32.500 -0.080 0.000 0.728 81 K HN 0.234 nan 8.250 nan 0.000 0.448 82 V N 1.165 121.084 119.914 0.007 0.000 2.577 82 V HA 0.232 4.122 4.120 -0.384 0.000 0.303 82 V C -0.930 175.219 176.094 0.093 0.000 1.042 82 V CA -0.824 61.553 62.300 0.128 0.000 0.872 82 V CB 1.914 33.821 31.823 0.139 0.000 0.998 82 V HN -0.014 nan 8.190 nan 0.000 0.423 83 S N 5.569 121.343 115.700 0.124 0.000 2.521 83 S HA 0.772 5.011 4.470 -0.384 0.000 0.295 83 S C -0.773 173.919 174.600 0.153 0.000 1.098 83 S CA -0.628 57.627 58.200 0.092 0.000 0.999 83 S CB 1.594 64.800 63.200 0.009 0.000 1.034 83 S HN 0.530 nan 8.310 nan 0.000 0.483 84 L N 3.464 124.793 121.223 0.177 0.000 2.341 84 L HA 0.648 4.757 4.340 -0.384 0.000 0.278 84 L C -0.889 176.127 176.870 0.243 0.000 1.005 84 L CA -0.620 54.344 54.840 0.206 0.000 0.818 84 L CB 1.210 43.371 42.059 0.170 0.000 1.259 84 L HN 0.502 nan 8.230 nan 0.000 0.418 85 I N 2.974 123.631 120.570 0.145 0.000 2.498 85 I HA 0.346 4.285 4.170 -0.384 0.000 0.290 85 I C -0.387 175.801 176.117 0.118 0.000 1.032 85 I CA -0.895 60.462 61.300 0.095 0.000 1.073 85 I CB 2.671 40.649 38.000 -0.037 0.000 1.251 85 I HN 0.206 nan 8.210 nan 0.000 0.426 86 V N 5.324 125.333 119.914 0.158 0.000 2.432 86 V HA 0.260 4.150 4.120 -0.384 0.000 0.271 86 V C -0.289 175.845 176.094 0.067 0.000 1.046 86 V CA -0.091 62.291 62.300 0.137 0.000 0.945 86 V CB 1.191 33.118 31.823 0.174 0.000 0.992 86 V HN 0.871 nan 8.190 nan 0.000 0.471 87 C N 4.574 123.922 119.300 0.081 0.000 2.832 87 C HA 0.362 4.592 4.460 -0.384 0.000 0.383 87 C C 1.562 176.637 174.990 0.141 0.000 1.046 87 C CA 0.022 59.083 59.018 0.071 0.000 1.242 87 C CB 1.149 28.813 27.740 -0.127 0.000 1.693 87 C HN 1.040 nan 8.230 nan 0.000 0.497 88 S N 4.182 120.008 115.700 0.211 0.000 2.400 88 S HA -0.016 4.224 4.470 -0.384 0.000 0.232 88 S C 1.442 176.135 174.600 0.155 0.000 1.025 88 S CA 1.426 59.734 58.200 0.179 0.000 0.993 88 S CB -0.460 62.856 63.200 0.194 0.000 0.808 88 S HN 2.683 nan 8.310 nan 0.000 0.478 89 A N 0.862 123.796 122.820 0.190 0.000 2.511 89 A HA -0.155 3.934 4.320 -0.384 0.000 0.297 89 A C 1.088 178.745 177.584 0.122 0.000 1.476 89 A CA 1.085 53.234 52.037 0.187 0.000 0.757 89 A CB -2.435 16.660 19.000 0.158 0.000 1.072 89 A HN 0.654 nan 8.150 nan 0.000 0.413 90 L N -1.486 119.869 121.223 0.221 0.000 2.141 90 L HA -0.072 4.037 4.340 -0.384 0.000 0.209 90 L C 1.428 178.227 176.870 -0.118 0.000 1.094 90 L CA 1.470 56.329 54.840 0.032 0.000 0.763 90 L CB -0.310 41.805 42.059 0.093 0.000 0.908 90 L HN 0.554 nan 8.230 nan 0.000 0.437 91 K N 0.101 120.342 120.400 -0.265 0.000 2.110 91 K HA 0.120 4.209 4.320 -0.384 0.000 0.263 91 K C 0.698 177.071 176.600 -0.378 0.000 0.975 91 K CA -0.378 55.613 56.287 -0.494 0.000 0.895 91 K CB 2.102 34.017 32.500 -0.974 0.000 1.060 91 K HN -0.166 nan 8.250 nan 0.000 0.448 92 K N 1.595 121.835 120.400 -0.267 0.000 2.103 92 K HA -0.247 3.843 4.320 -0.384 0.000 0.207 92 K C 1.815 178.335 176.600 -0.134 0.000 1.048 92 K CA 1.573 57.740 56.287 -0.200 0.000 0.930 92 K CB -0.051 32.366 32.500 -0.138 0.000 0.716 92 K HN 0.628 nan 8.250 nan 0.000 0.444 93 H N -0.862 118.076 119.070 -0.220 0.000 2.423 93 H HA -0.142 4.184 4.556 -0.383 0.000 0.297 93 H C 1.231 176.573 175.328 0.022 0.000 1.075 93 H CA 1.482 57.466 56.048 -0.107 0.000 1.342 93 H CB 0.188 29.892 29.762 -0.097 0.000 1.395 93 H HN 0.269 nan 8.280 nan 0.000 0.530 94 Y N 1.224 121.433 120.300 -0.152 0.000 2.200 94 Y HA -0.078 4.242 4.550 -0.384 0.000 0.290 94 Y C 2.808 178.601 175.900 -0.179 0.000 1.137 94 Y CA 0.658 58.643 58.100 -0.191 0.000 1.163 94 Y CB -0.565 37.847 38.460 -0.079 0.000 0.988 94 Y HN 0.176 nan 8.280 nan 0.000 0.518 95 R N -0.026 120.452 120.500 -0.037 0.000 2.081 95 R HA -0.142 3.968 4.340 -0.384 0.000 0.235 95 R C 1.656 177.968 176.300 0.020 0.000 1.131 95 R CA 1.463 57.505 56.100 -0.096 0.000 0.960 95 R CB -0.362 29.561 30.300 -0.627 0.000 0.856 95 R HN 0.284 nan 8.270 nan 0.000 0.436 96 D N 0.988 121.350 120.400 -0.064 0.000 2.144 96 D HA -0.122 4.287 4.640 -0.384 0.000 0.199 96 D C 2.006 178.275 176.300 -0.052 0.000 0.984 96 D CA 0.961 54.940 54.000 -0.036 0.000 0.834 96 D CB -0.115 40.666 40.800 -0.031 0.000 0.955 96 D HN 0.168 nan 8.370 nan 0.000 0.465 97 L N 0.263 121.403 121.223 -0.138 0.000 2.046 97 L HA -0.156 3.954 4.340 -0.384 0.000 0.208 97 L C 2.513 179.337 176.870 -0.077 0.000 1.077 97 L CA 0.716 55.475 54.840 -0.134 0.000 0.747 97 L CB -0.291 41.644 42.059 -0.208 0.000 0.896 97 L HN 0.062 nan 8.230 nan 0.000 0.432 98 L N -0.943 120.259 121.223 -0.034 0.000 2.093 98 L HA -0.164 3.945 4.340 -0.384 0.000 0.208 98 L C 2.702 179.558 176.870 -0.023 0.000 1.085 98 L CA 1.030 55.848 54.840 -0.036 0.000 0.755 98 L CB -0.472 41.598 42.059 0.018 0.000 0.904 98 L HN 0.193 nan 8.230 nan 0.000 0.435 99 R N 0.271 120.798 120.500 0.045 0.000 2.148 99 R HA -0.061 4.049 4.340 -0.384 0.000 0.227 99 R C 0.358 176.655 176.300 -0.006 0.000 1.103 99 R CA 0.312 56.431 56.100 0.031 0.000 0.983 99 R CB -0.174 30.180 30.300 0.089 0.000 0.874 99 R HN 0.411 nan 8.270 nan 0.000 0.451 100 E N 0.553 120.743 120.200 -0.018 0.000 2.614 100 E HA -0.057 4.062 4.350 -0.384 0.000 0.245 100 E C 0.679 177.255 176.600 -0.040 0.000 1.039 100 E CA 0.606 56.990 56.400 -0.027 0.000 0.948 100 E CB 0.229 29.906 29.700 -0.039 0.000 0.937 100 E HN 0.512 nan 8.360 nan 0.000 0.498 101 G N 4.200 112.984 108.800 -0.028 0.000 2.179 101 G HA2 -0.259 3.470 3.960 -0.384 0.000 0.260 101 G HA3 -0.259 3.470 3.960 -0.384 0.000 0.260 101 G C 0.119 175.022 174.900 0.005 0.000 0.977 101 G CA -0.245 44.836 45.100 -0.032 0.000 0.641 101 G HN 0.551 nan 8.290 nan 0.000 0.533 102 N N 0.740 119.433 118.700 -0.012 0.000 2.918 102 N HA 0.373 4.882 4.740 -0.384 0.000 0.270 102 N C -2.029 173.441 175.510 -0.067 0.000 1.536 102 N CA -1.053 51.972 53.050 -0.042 0.000 0.877 102 N CB 1.675 40.118 38.487 -0.073 0.000 1.190 102 N HN 0.118 nan 8.380 nan 0.000 0.492 103 P HA -0.053 nan 4.420 nan 0.000 0.223 103 P C 0.690 177.974 177.300 -0.026 0.000 1.151 103 P CA 1.030 64.141 63.100 0.019 0.000 0.787 103 P CB 0.211 31.987 31.700 0.127 0.000 0.788 104 N N -0.243 118.374 118.700 -0.138 0.000 2.362 104 N HA 0.016 4.526 4.740 -0.384 0.000 0.211 104 N C -0.045 174.999 175.510 -0.776 0.000 1.170 104 N CA -0.103 52.777 53.050 -0.282 0.000 0.828 104 N CB -0.708 37.652 38.487 -0.213 0.000 1.034 104 N HN 0.209 nan 8.380 nan 0.000 0.475 105 L N 0.579 121.491 121.223 -0.519 0.000 2.307 105 L HA 0.552 4.661 4.340 -0.384 0.000 0.284 105 L C -0.220 176.392 176.870 -0.431 0.000 1.023 105 L CA -0.335 54.149 54.840 -0.593 0.000 0.810 105 L CB 1.409 43.227 42.059 -0.401 0.000 1.231 105 L HN 0.252 nan 8.230 nan 0.000 0.423 106 S N 2.583 118.016 115.700 -0.445 0.000 2.806 106 S HA 0.705 4.945 4.470 -0.384 0.000 0.306 106 S C -0.988 173.431 174.600 -0.301 0.000 1.167 106 S CA -0.742 57.388 58.200 -0.117 0.000 0.847 106 S CB 1.375 64.686 63.200 0.184 0.000 1.216 106 S HN 0.362 nan 8.310 nan 0.000 0.532 107 F N 0.054 120.072 119.950 0.114 0.000 2.532 107 F HA 0.628 4.926 4.527 -0.381 0.000 0.321 107 F C -0.229 175.686 175.800 0.193 0.000 1.089 107 F CA -1.027 57.051 58.000 0.130 0.000 0.926 107 F CB 1.647 40.689 39.000 0.071 0.000 1.168 107 F HN 0.431 nan 8.300 nan 0.000 0.459 108 I N 3.529 124.305 120.570 0.343 0.000 2.390 108 I HA 0.125 4.064 4.170 -0.384 0.000 0.283 108 I C -1.230 175.067 176.117 0.301 0.000 1.016 108 I CA -0.894 60.569 61.300 0.270 0.000 1.151 108 I CB 0.935 39.040 38.000 0.174 0.000 1.293 108 I HN 0.469 nan 8.210 nan 0.000 0.458 109 Y N 7.957 128.337 120.300 0.135 0.000 2.504 109 Y HA 0.334 4.653 4.550 -0.385 0.000 0.351 109 Y C -0.332 175.604 175.900 0.058 0.000 0.988 109 Y CA -1.119 57.036 58.100 0.093 0.000 1.239 109 Y CB 0.462 38.964 38.460 0.071 0.000 1.128 109 Y HN 0.388 nan 8.280 nan 0.000 0.525 110 L N 7.760 129.099 121.223 0.194 0.000 2.454 110 L HA 0.190 4.300 4.340 -0.384 0.000 0.284 110 L C 0.323 177.082 176.870 -0.186 0.000 1.139 110 L CA 0.077 54.911 54.840 -0.009 0.000 0.911 110 L CB -0.022 42.068 42.059 0.052 0.000 1.262 110 L HN 0.497 nan 8.230 nan 0.000 0.453 111 K N 2.675 122.786 120.400 -0.480 0.000 2.183 111 K HA 0.700 4.790 4.320 -0.384 0.000 0.274 111 K C -0.208 176.268 176.600 -0.207 0.000 1.009 111 K CA -0.390 55.508 56.287 -0.649 0.000 0.888 111 K CB 1.634 33.550 32.500 -0.972 0.000 1.078 111 K HN 0.597 nan 8.250 nan 0.000 0.459 112 G N 2.728 111.503 108.800 -0.042 0.000 2.703 112 G HA2 0.256 3.986 3.960 -0.384 0.000 0.294 112 G HA3 0.256 3.986 3.960 -0.384 0.000 0.294 112 G C -1.663 173.383 174.900 0.244 0.000 1.451 112 G CA -0.879 44.262 45.100 0.068 0.000 0.869 112 G HN 0.726 nan 8.290 nan 0.000 0.516 113 D N -0.501 120.018 120.400 0.198 0.000 2.466 113 D HA 0.403 4.813 4.640 -0.384 0.000 0.262 113 D C 1.187 177.571 176.300 0.140 0.000 1.177 113 D CA -1.028 53.105 54.000 0.223 0.000 1.035 113 D CB 0.892 41.751 40.800 0.098 0.000 1.105 113 D HN 0.174 nan 8.370 nan 0.000 0.551 114 F N 0.321 120.051 119.950 -0.366 0.000 2.154 114 F HA -0.219 4.078 4.527 -0.383 0.000 0.301 114 F C 1.428 177.165 175.800 -0.106 0.000 1.087 114 F CA 1.806 59.571 58.000 -0.393 0.000 1.274 114 F CB -0.100 38.552 39.000 -0.580 0.000 1.009 114 F HN 0.196 nan 8.300 nan 0.000 0.485 115 D N 0.091 120.559 120.400 0.112 0.000 2.120 115 D HA -0.220 4.190 4.640 -0.384 0.000 0.191 115 D C 2.499 178.789 176.300 -0.016 0.000 0.994 115 D CA 2.160 56.201 54.000 0.068 0.000 0.838 115 D CB -0.974 39.859 40.800 0.057 0.000 0.976 115 D HN 0.189 nan 8.370 nan 0.000 0.447 116 V N 1.305 121.221 119.914 0.003 0.000 2.252 116 V HA -0.242 3.647 4.120 -0.384 0.000 0.249 116 V C 2.535 178.612 176.094 -0.028 0.000 1.056 116 V CA 1.405 63.703 62.300 -0.003 0.000 1.022 116 V CB -0.519 31.314 31.823 0.018 0.000 0.641 116 V HN 0.245 nan 8.190 nan 0.000 0.445 117 I N -0.150 120.408 120.570 -0.020 0.000 2.361 117 I HA -0.243 3.696 4.170 -0.384 0.000 0.251 117 I C 2.569 178.608 176.117 -0.130 0.000 1.133 117 I CA 1.784 63.066 61.300 -0.030 0.000 1.413 117 I CB -0.489 37.557 38.000 0.076 0.000 1.073 117 I HN 0.495 nan 8.210 nan 0.000 0.424 118 E N 1.347 121.386 120.200 -0.267 0.000 2.072 118 E HA -0.211 3.909 4.350 -0.384 0.000 0.191 118 E C 2.310 178.840 176.600 -0.116 0.000 0.985 118 E CA 1.850 58.080 56.400 -0.283 0.000 0.801 118 E CB 0.141 29.613 29.700 -0.381 0.000 0.750 118 E HN 0.536 nan 8.360 nan 0.000 0.452 119 S N 0.468 116.123 115.700 -0.075 0.000 2.357 119 S HA -0.174 4.065 4.470 -0.384 0.000 0.221 119 S C 2.106 176.689 174.600 -0.028 0.000 1.031 119 S CA 0.935 59.113 58.200 -0.035 0.000 0.982 119 S CB -0.408 62.781 63.200 -0.019 0.000 0.853 119 S HN 0.230 nan 8.310 nan 0.000 0.458 120 R N 0.845 121.328 120.500 -0.029 0.000 2.103 120 R HA 0.036 4.146 4.340 -0.384 0.000 0.242 120 R C 1.105 177.393 176.300 -0.020 0.000 1.142 120 R CA 0.805 56.894 56.100 -0.019 0.000 0.960 120 R CB -0.549 29.742 30.300 -0.014 0.000 0.858 120 R HN 0.411 nan 8.270 nan 0.000 0.439 132 Q N 0.677 120.539 119.800 0.104 0.000 2.096 132 Q HA 0.304 4.414 4.340 -0.384 0.000 0.197 132 Q C 2.331 178.406 176.000 0.126 0.000 0.964 132 Q CA 1.980 57.850 55.803 0.113 0.000 0.838 132 Q CB -0.501 28.281 28.738 0.074 0.000 0.906 132 Q HN 0.582 nan 8.270 nan 0.000 0.444 133 M N -0.566 119.093 119.600 0.097 0.000 2.144 133 M HA -0.201 4.048 4.480 -0.384 0.000 0.260 133 M C 1.651 178.038 176.300 0.145 0.000 1.067 133 M CA 1.279 56.636 55.300 0.096 0.000 1.095 133 M CB -0.264 32.372 32.600 0.060 0.000 1.365 133 M HN 0.361 nan 8.290 nan 0.000 0.406 134 L N -0.373 120.951 121.223 0.168 0.000 2.043 134 L HA -0.180 3.930 4.340 -0.384 0.000 0.212 134 L C 2.149 179.306 176.870 0.478 0.000 1.075 134 L CA 1.709 56.700 54.840 0.253 0.000 0.752 134 L CB -0.785 41.353 42.059 0.133 0.000 0.891 134 L HN 0.221 nan 8.230 nan 0.000 0.432 135 V N -1.058 119.131 119.914 0.458 0.000 2.343 135 V HA -0.295 3.595 4.120 -0.384 0.000 0.247 135 V C 2.444 178.704 176.094 0.277 0.000 1.051 135 V CA 2.215 64.744 62.300 0.382 0.000 1.036 135 V CB -0.762 31.170 31.823 0.182 0.000 0.654 135 V HN 0.549 nan 8.190 nan 0.000 0.451 136 T N -1.199 113.479 114.554 0.207 0.000 2.857 136 T HA -0.157 3.962 4.350 -0.384 0.000 0.266 136 T C 1.978 176.774 174.700 0.161 0.000 1.048 136 T CA 0.951 63.142 62.100 0.151 0.000 1.139 136 T CB -0.172 68.760 68.868 0.106 0.000 0.874 136 T HN 0.391 nan 8.240 nan 0.000 0.455 137 Q N 0.262 120.165 119.800 0.173 0.000 2.030 137 Q HA -0.077 4.033 4.340 -0.384 0.000 0.204 137 Q C 2.093 178.143 176.000 0.083 0.000 0.986 137 Q CA 1.562 57.425 55.803 0.100 0.000 0.843 137 Q CB -0.582 28.188 28.738 0.052 0.000 0.904 137 Q HN 0.537 nan 8.270 nan 0.000 0.420 138 F N 1.192 121.224 119.950 0.137 0.000 2.171 138 F HA -0.176 4.121 4.527 -0.384 0.000 0.300 138 F C 2.514 178.366 175.800 0.087 0.000 1.090 138 F CA 1.362 59.442 58.000 0.133 0.000 1.293 138 F CB -0.140 38.973 39.000 0.187 0.000 1.013 138 F HN 0.215 nan 8.300 nan 0.000 0.486 139 E N -0.264 120.083 120.200 0.245 0.000 2.051 139 E HA -0.191 3.928 4.350 -0.384 0.000 0.192 139 E C 2.021 178.676 176.600 0.091 0.000 0.991 139 E CA 1.808 58.292 56.400 0.140 0.000 0.799 139 E CB -0.084 29.677 29.700 0.101 0.000 0.748 139 E HN 0.277 nan 8.360 nan 0.000 0.449 140 T N 1.433 116.037 114.554 0.084 0.000 2.821 140 T HA -0.125 3.995 4.350 -0.384 0.000 0.267 140 T C 0.716 175.423 174.700 0.011 0.000 1.046 140 T CA 0.313 62.445 62.100 0.052 0.000 1.139 140 T CB -0.258 68.661 68.868 0.085 0.000 0.871 140 T HN 0.096 nan 8.240 nan 0.000 0.454 141 L N 2.951 124.176 121.223 0.003 0.000 2.667 141 L HA -0.004 4.105 4.340 -0.384 0.000 0.278 141 L C -0.150 176.689 176.870 -0.052 0.000 1.217 141 L CA 0.557 55.364 54.840 -0.056 0.000 0.935 141 L CB -0.203 41.798 42.059 -0.096 0.000 1.193 141 L HN 0.201 nan 8.230 nan 0.000 0.493 142 Q N 5.233 124.965 119.800 -0.113 0.000 2.425 142 Q HA 0.277 4.386 4.340 -0.384 0.000 0.254 142 Q C -0.657 175.253 176.000 -0.150 0.000 1.032 142 Q CA -0.351 55.389 55.803 -0.105 0.000 0.798 142 Q CB 0.864 29.526 28.738 -0.126 0.000 1.210 142 Q HN 0.611 nan 8.270 nan 0.000 0.491 143 E N 3.671 123.818 120.200 -0.089 0.000 2.480 143 E HA 0.011 4.130 4.350 -0.384 0.000 0.258 143 E C -2.146 174.393 176.600 -0.103 0.000 0.984 143 E CA -1.369 54.971 56.400 -0.100 0.000 0.930 143 E CB 0.040 29.795 29.700 0.093 0.000 0.936 143 E HN 0.272 nan 8.360 nan 0.000 0.466 144 P HA -0.035 nan 4.420 nan 0.000 0.263 144 P C -0.036 177.251 177.300 -0.022 0.000 1.195 144 P CA 0.239 63.269 63.100 -0.117 0.000 0.762 144 P CB 0.751 32.371 31.700 -0.134 0.000 0.799 145 G N 1.758 110.542 108.800 -0.026 0.000 2.736 145 G HA2 0.432 4.161 3.960 -0.384 0.000 0.229 145 G HA3 0.432 4.161 3.960 -0.384 0.000 0.229 145 G C 0.951 175.856 174.900 0.008 0.000 1.380 145 G CA -0.057 45.045 45.100 0.002 0.000 1.040 145 G HN 0.398 nan 8.290 nan 0.000 0.568 146 A N -0.178 122.649 122.820 0.012 0.000 2.067 146 A HA 0.011 4.101 4.320 -0.384 0.000 0.219 146 A C 1.779 179.370 177.584 0.012 0.000 1.158 146 A CA 2.039 54.086 52.037 0.017 0.000 0.661 146 A CB -0.434 18.576 19.000 0.017 0.000 0.801 146 A HN 0.589 nan 8.150 nan 0.000 0.452 147 D N 0.229 120.630 120.400 0.002 0.000 2.378 147 D HA -0.057 4.352 4.640 -0.384 0.000 0.227 147 D C -0.086 176.214 176.300 -0.001 0.000 1.012 147 D CA 0.363 54.364 54.000 0.001 0.000 0.905 147 D CB -0.292 40.504 40.800 -0.007 0.000 0.895 147 D HN 0.557 nan 8.370 nan 0.000 0.532 148 E N 0.077 120.276 120.200 -0.001 0.000 2.255 148 E HA 0.173 4.292 4.350 -0.384 0.000 0.245 148 E C 0.311 176.933 176.600 0.037 0.000 0.909 148 E CA -0.221 56.179 56.400 0.001 0.000 0.747 148 E CB 1.372 31.041 29.700 -0.053 0.000 1.215 148 E HN 0.142 nan 8.360 nan 0.000 0.424 149 T N -1.770 112.816 114.554 0.054 0.000 3.054 149 T HA -0.097 4.022 4.350 -0.384 0.000 0.259 149 T C 0.914 175.674 174.700 0.099 0.000 1.092 149 T CA 0.191 62.332 62.100 0.067 0.000 1.121 149 T CB -0.090 68.812 68.868 0.056 0.000 0.912 149 T HN 0.294 nan 8.240 nan 0.000 0.489 150 D N 1.698 122.176 120.400 0.131 0.000 2.690 150 D HA 0.224 4.634 4.640 -0.384 0.000 0.236 150 D C -0.373 176.080 176.300 0.255 0.000 1.218 150 D CA -0.493 53.616 54.000 0.182 0.000 0.829 150 D CB -0.333 40.582 40.800 0.191 0.000 1.009 150 D HN 0.242 nan 8.370 nan 0.000 0.482 151 V N 0.849 120.884 119.914 0.202 0.000 2.409 151 V HA 0.348 4.237 4.120 -0.384 0.000 0.291 151 V C 0.014 176.225 176.094 0.195 0.000 1.020 151 V CA -0.804 61.632 62.300 0.228 0.000 0.848 151 V CB 1.853 33.762 31.823 0.143 0.000 0.990 151 V HN 0.194 nan 8.190 nan 0.000 0.430 152 L N 5.034 126.391 121.223 0.223 0.000 2.325 152 L HA 0.681 4.790 4.340 -0.384 0.000 0.278 152 L C -0.580 176.392 176.870 0.169 0.000 1.023 152 L CA -0.823 54.118 54.840 0.169 0.000 0.811 152 L CB 2.178 44.333 42.059 0.160 0.000 1.249 152 L HN 0.340 nan 8.230 nan 0.000 0.431 153 V N 3.600 123.579 119.914 0.108 0.000 2.513 153 V HA 0.470 4.360 4.120 -0.384 0.000 0.299 153 V C -0.233 175.857 176.094 -0.007 0.000 1.035 153 V CA -0.595 61.739 62.300 0.055 0.000 0.889 153 V CB 2.296 34.135 31.823 0.026 0.000 0.988 153 V HN 0.404 nan 8.190 nan 0.000 0.440 154 V N 3.479 123.360 119.914 -0.055 0.000 2.487 154 V HA 0.373 4.263 4.120 -0.384 0.000 0.298 154 V C -0.439 175.593 176.094 -0.104 0.000 1.028 154 V CA -0.672 61.594 62.300 -0.057 0.000 0.860 154 V CB 2.027 33.831 31.823 -0.031 0.000 0.991 154 V HN 0.908 nan 8.190 nan 0.000 0.427 155 D N 4.392 124.745 120.400 -0.078 0.000 2.317 155 D HA 0.180 4.590 4.640 -0.384 0.000 0.252 155 D C 0.974 177.239 176.300 -0.059 0.000 1.174 155 D CA -0.238 53.715 54.000 -0.078 0.000 0.866 155 D CB 1.371 42.141 40.800 -0.051 0.000 1.127 155 D HN 0.622 nan 8.370 nan 0.000 0.467 156 I N 0.335 120.870 120.570 -0.059 0.000 3.793 156 I HA 0.194 4.134 4.170 -0.384 0.000 0.315 156 I C 0.528 176.631 176.117 -0.023 0.000 1.275 156 I CA -0.221 61.057 61.300 -0.037 0.000 1.214 156 I CB 0.104 38.086 38.000 -0.031 0.000 1.018 156 I HN 0.029 nan 8.210 nan 0.000 0.439 157 D N 3.385 123.772 120.400 -0.021 0.000 2.801 157 D HA 0.133 4.542 4.640 -0.384 0.000 0.232 157 D C -0.121 176.171 176.300 -0.014 0.000 1.128 157 D CA 0.188 54.181 54.000 -0.012 0.000 1.003 157 D CB -0.036 40.760 40.800 -0.008 0.000 1.110 157 D HN 0.751 nan 8.370 nan 0.000 0.477 158 Q N -0.715 119.076 119.800 -0.015 0.000 2.687 158 Q HA 0.554 4.664 4.340 -0.384 0.000 0.295 158 Q C -2.957 173.033 176.000 -0.016 0.000 0.920 158 Q CA -1.771 54.023 55.803 -0.015 0.000 0.766 158 Q CB 0.603 29.330 28.738 -0.018 0.000 1.467 158 Q HN -0.156 nan 8.270 nan 0.000 0.415 159 P HA 0.040 nan 4.420 nan 0.000 0.271 159 P C 0.454 177.742 177.300 -0.020 0.000 1.233 159 P CA -0.538 62.552 63.100 -0.016 0.000 0.789 159 P CB 0.471 32.163 31.700 -0.014 0.000 0.951 160 L N 1.618 122.829 121.223 -0.021 0.000 2.043 160 L HA -0.230 3.880 4.340 -0.384 0.000 0.212 160 L C 2.156 179.008 176.870 -0.030 0.000 1.075 160 L CA 2.058 56.882 54.840 -0.026 0.000 0.752 160 L CB -1.156 40.887 42.059 -0.026 0.000 0.891 160 L HN 0.545 nan 8.230 nan 0.000 0.432 161 E N -0.867 119.317 120.200 -0.027 0.000 2.049 161 E HA -0.236 3.883 4.350 -0.384 0.000 0.198 161 E C 2.114 178.697 176.600 -0.029 0.000 1.007 161 E CA 1.536 57.920 56.400 -0.027 0.000 0.809 161 E CB -0.702 28.985 29.700 -0.022 0.000 0.749 161 E HN 0.603 nan 8.360 nan 0.000 0.450 162 G N 0.402 109.186 108.800 -0.026 0.000 2.440 162 G HA2 -0.254 3.476 3.960 -0.384 0.000 0.218 162 G HA3 -0.254 3.476 3.960 -0.384 0.000 0.218 162 G C 1.679 176.560 174.900 -0.033 0.000 1.154 162 G CA 1.160 46.244 45.100 -0.027 0.000 0.767 162 G HN 0.266 nan 8.290 nan 0.000 0.552 163 V N 0.575 120.469 119.914 -0.034 0.000 2.287 163 V HA -0.199 3.691 4.120 -0.384 0.000 0.248 163 V C 3.013 179.078 176.094 -0.047 0.000 1.053 163 V CA 1.588 63.865 62.300 -0.038 0.000 1.027 163 V CB -0.729 31.073 31.823 -0.036 0.000 0.646 163 V HN 0.242 nan 8.190 nan 0.000 0.447 164 V N 0.330 120.214 119.914 -0.051 0.000 2.287 164 V HA -0.312 3.577 4.120 -0.384 0.000 0.248 164 V C 2.734 178.790 176.094 -0.064 0.000 1.053 164 V CA 2.304 64.566 62.300 -0.063 0.000 1.027 164 V CB -1.173 30.614 31.823 -0.060 0.000 0.646 164 V HN 0.577 nan 8.190 nan 0.000 0.447 165 A N -0.360 122.429 122.820 -0.051 0.000 1.877 165 A HA -0.200 3.889 4.320 -0.384 0.000 0.216 165 A C 2.457 180.010 177.584 -0.052 0.000 1.186 165 A CA 2.221 54.228 52.037 -0.049 0.000 0.620 165 A CB -0.749 18.229 19.000 -0.037 0.000 0.822 165 A HN 0.539 nan 8.150 nan 0.000 0.443 166 S N -0.292 115.380 115.700 -0.046 0.000 2.399 166 S HA -0.132 4.107 4.470 -0.384 0.000 0.231 166 S C 1.962 176.527 174.600 -0.059 0.000 1.022 166 S CA 1.758 59.931 58.200 -0.045 0.000 0.983 166 S CB -0.566 62.612 63.200 -0.037 0.000 0.803 166 S HN 0.692 nan 8.310 nan 0.000 0.480 167 T N 2.500 117.013 114.554 -0.070 0.000 2.737 167 T HA 0.089 4.208 4.350 -0.384 0.000 0.265 167 T C 1.771 176.388 174.700 -0.138 0.000 1.038 167 T CA 0.937 62.980 62.100 -0.096 0.000 1.144 167 T CB -0.398 68.414 68.868 -0.094 0.000 0.866 167 T HN 0.276 nan 8.240 nan 0.000 0.434 168 I N 1.074 121.571 120.570 -0.121 0.000 2.194 168 I HA -0.205 3.735 4.170 -0.384 0.000 0.246 168 I C 2.686 178.733 176.117 -0.116 0.000 1.093 168 I CA 1.443 62.666 61.300 -0.128 0.000 1.355 168 I CB -0.276 37.666 38.000 -0.096 0.000 1.046 168 I HN 0.329 nan 8.210 nan 0.000 0.413 169 E N 0.423 120.572 120.200 -0.085 0.000 2.110 169 E HA -0.194 3.925 4.350 -0.384 0.000 0.193 169 E C 2.349 178.907 176.600 -0.071 0.000 0.988 169 E CA 1.145 57.506 56.400 -0.064 0.000 0.804 169 E CB 0.146 29.819 29.700 -0.044 0.000 0.745 169 E HN 0.267 nan 8.360 nan 0.000 0.458 170 V N 0.972 120.835 119.914 -0.085 0.000 2.427 170 V HA -0.237 3.652 4.120 -0.384 0.000 0.248 170 V C 2.205 178.223 176.094 -0.128 0.000 1.051 170 V CA 1.489 63.745 62.300 -0.074 0.000 1.048 170 V CB -0.235 31.557 31.823 -0.051 0.000 0.666 170 V HN 0.345 nan 8.190 nan 0.000 0.456 171 I N -0.861 119.548 120.570 -0.268 0.000 2.439 171 I HA -0.173 3.767 4.170 -0.384 0.000 0.251 171 I C 2.428 178.455 176.117 -0.151 0.000 1.139 171 I CA 1.304 62.352 61.300 -0.420 0.000 1.438 171 I CB -0.290 37.353 38.000 -0.595 0.000 1.085 171 I HN 0.224 nan 8.210 nan 0.000 0.427 172 K N 1.140 121.476 120.400 -0.105 0.000 2.186 172 K HA -0.110 3.980 4.320 -0.384 0.000 0.202 172 K C 2.047 178.631 176.600 -0.026 0.000 1.052 172 K CA 0.605 56.862 56.287 -0.049 0.000 0.965 172 K CB -0.102 32.372 32.500 -0.042 0.000 0.746 172 K HN 0.323 nan 8.250 nan 0.000 0.457 173 K N 0.818 121.201 120.400 -0.027 0.000 2.293 173 K HA -0.126 3.963 4.320 -0.384 0.000 0.204 173 K C 0.617 177.215 176.600 -0.003 0.000 1.045 173 K CA 1.578 57.858 56.287 -0.011 0.000 0.933 173 K CB 0.004 32.501 32.500 -0.005 0.000 0.736 173 K HN 0.142 nan 8.250 nan 0.000 0.463 174 G N 0.000 108.798 108.800 -0.003 0.000 5.446 174 G HA2 0.000 3.730 3.960 -0.384 0.000 0.244 174 G HA3 0.000 3.730 3.960 -0.384 0.000 0.244 174 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 174 G HN 0.000 nan 8.290 nan 0.000 0.925