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 1j00_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTLLILGDX LSAGYRMSAS AAWPALLNDK WXSKTSVVNA SISGDTSQQG DATA SEQUENCE LARLPALLKQ HQPRWVLVEL GGNDGLRGFQ PQQTEQTLRQ ILQDVKAANA DATA SEQUENCE EPLLMQIRLP ANYGRRYNEA FSAIYPKLAK EFDVPLLPFF MEEVYLKPQW DATA SEQUENCE MQDDGIHPNR DAQPFIADWM AKQLQPLVXH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.063 0.000 1.274 1 A CA 0.000 52.070 52.037 0.054 0.000 0.836 1 A CB 0.000 19.043 19.000 0.071 0.000 0.831 2 D N 1.216 121.669 120.400 0.088 0.000 2.361 2 D HA 0.461 5.101 4.640 -0.000 0.000 0.239 2 D C 0.015 176.409 176.300 0.157 0.000 1.200 2 D CA 0.832 54.866 54.000 0.057 0.000 0.915 2 D CB 0.917 41.760 40.800 0.071 0.000 1.170 2 D HN 0.418 nan 8.370 nan 0.000 0.444 3 T N 1.115 115.721 114.554 0.087 0.000 2.848 3 T HA 0.369 4.719 4.350 -0.000 0.000 0.285 3 T C -0.524 174.363 174.700 0.312 0.000 0.995 3 T CA -0.629 61.580 62.100 0.181 0.000 0.970 3 T CB 1.219 70.140 68.868 0.089 0.000 0.976 3 T HN 0.125 nan 8.240 nan 0.000 0.441 4 L N 4.681 126.151 121.223 0.412 0.000 2.265 4 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 4 L C -0.929 176.071 176.870 0.216 0.000 1.033 4 L CA -0.565 54.550 54.840 0.458 0.000 0.814 4 L CB 0.610 42.928 42.059 0.433 0.000 1.203 4 L HN 0.622 nan 8.230 nan 0.000 0.423 5 L N 6.465 127.795 121.223 0.178 0.000 2.275 5 L HA 0.499 4.839 4.340 -0.000 0.000 0.288 5 L C -0.734 176.191 176.870 0.092 0.000 1.046 5 L CA -0.434 54.453 54.840 0.077 0.000 0.805 5 L CB 1.030 43.136 42.059 0.078 0.000 1.193 5 L HN 0.663 nan 8.230 nan 0.000 0.426 6 I N 6.125 126.719 120.570 0.040 0.000 2.328 6 I HA 0.174 4.343 4.170 -0.000 0.000 0.287 6 I C -0.604 175.544 176.117 0.051 0.000 1.012 6 I CA -0.507 60.828 61.300 0.059 0.000 1.195 6 I CB 1.686 39.681 38.000 -0.010 0.000 1.350 6 I HN 0.418 nan 8.210 nan 0.000 0.464 7 L N 7.565 128.840 121.223 0.087 0.000 2.283 7 L HA 0.753 5.093 4.340 -0.000 0.000 0.281 7 L C 0.109 177.042 176.870 0.106 0.000 1.033 7 L CA 0.400 55.289 54.840 0.082 0.000 0.848 7 L CB 0.579 42.685 42.059 0.079 0.000 1.226 7 L HN 0.649 nan 8.230 nan 0.000 0.429 8 G N 2.727 111.587 108.800 0.101 0.000 2.782 8 G HA2 0.551 4.511 3.960 -0.000 0.000 0.304 8 G HA3 0.551 4.511 3.960 -0.000 0.000 0.304 8 G C -1.729 173.246 174.900 0.125 0.000 1.315 8 G CA -0.309 44.873 45.100 0.136 0.000 0.791 8 G HN 0.520 nan 8.290 nan 0.000 0.519 12 S N 0.213 116.131 115.700 0.364 0.000 2.527 12 S HA 0.245 4.715 4.470 -0.000 0.000 0.227 12 S C 1.735 176.238 174.600 -0.162 0.000 1.059 12 S CA 0.692 58.959 58.200 0.110 0.000 0.919 12 S CB 0.807 64.078 63.200 0.117 0.000 0.805 12 S HN 0.360 nan 8.310 nan 0.000 0.500 13 A N 1.154 123.963 122.820 -0.018 0.000 2.067 13 A HA 0.534 4.854 4.320 -0.000 0.000 0.217 13 A C 1.197 178.758 177.584 -0.039 0.000 1.156 13 A CA 0.792 52.797 52.037 -0.054 0.000 0.683 13 A CB -0.729 18.274 19.000 0.006 0.000 0.808 13 A HN 0.941 nan 8.150 nan 0.000 0.455 14 G N -2.250 106.575 108.800 0.042 0.000 2.785 14 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 14 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 14 G C -0.704 174.258 174.900 0.104 0.000 1.155 14 G CA -0.180 44.962 45.100 0.069 0.000 0.760 14 G HN 1.006 nan 8.290 nan 0.000 0.624 15 Y N 3.736 124.021 120.300 -0.026 0.000 2.334 15 Y HA 0.598 5.148 4.550 -0.000 0.000 0.336 15 Y C 1.274 177.120 175.900 -0.089 0.000 0.960 15 Y CA -0.531 57.493 58.100 -0.126 0.000 1.164 15 Y CB 0.740 38.988 38.460 -0.354 0.000 1.155 15 Y HN 0.856 nan 8.280 nan 0.000 0.478 16 R N 3.877 124.042 120.500 -0.559 0.000 3.776 16 R HA -0.196 4.144 4.340 -0.000 0.000 0.312 16 R C -1.163 175.037 176.300 -0.166 0.000 1.181 16 R CA 1.229 57.090 56.100 -0.397 0.000 0.836 16 R CB -2.573 27.504 30.300 -0.372 0.000 1.324 16 R HN 0.926 nan 8.270 nan 0.000 0.501 17 M N -3.101 116.428 119.600 -0.119 0.000 2.644 17 M HA 0.515 4.995 4.480 -0.000 0.000 0.273 17 M C 0.043 176.302 176.300 -0.068 0.000 1.253 17 M CA -0.813 54.447 55.300 -0.068 0.000 0.852 17 M CB 2.346 34.926 32.600 -0.033 0.000 1.708 17 M HN 0.030 nan 8.290 nan 0.000 0.471 18 S N 0.981 116.646 115.700 -0.058 0.000 2.603 18 S HA 0.589 5.059 4.470 -0.000 0.000 0.268 18 S C 1.030 175.589 174.600 -0.068 0.000 1.317 18 S CA -0.123 58.042 58.200 -0.059 0.000 1.012 18 S CB 1.314 64.484 63.200 -0.050 0.000 0.926 18 S HN 0.996 nan 8.310 nan 0.000 0.539 19 A N 1.833 124.609 122.820 -0.073 0.000 1.972 19 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 19 A C 2.417 179.934 177.584 -0.112 0.000 1.169 19 A CA 1.749 53.725 52.037 -0.101 0.000 0.635 19 A CB -1.578 17.363 19.000 -0.098 0.000 0.810 19 A HN 1.387 nan 8.150 nan 0.000 0.446 20 S N -0.207 115.443 115.700 -0.084 0.000 2.442 20 S HA 0.096 4.566 4.470 -0.000 0.000 0.236 20 S C 1.764 176.317 174.600 -0.080 0.000 1.007 20 S CA 1.205 59.357 58.200 -0.079 0.000 0.965 20 S CB -0.383 62.783 63.200 -0.057 0.000 0.773 20 S HN 0.876 nan 8.310 nan 0.000 0.504 21 A N 0.966 123.742 122.820 -0.074 0.000 2.195 21 A HA 0.730 5.049 4.320 -0.000 0.000 0.210 21 A C 1.222 178.762 177.584 -0.073 0.000 1.165 21 A CA 0.335 52.334 52.037 -0.062 0.000 0.806 21 A CB -0.662 18.311 19.000 -0.045 0.000 0.847 21 A HN 0.801 nan 8.150 nan 0.000 0.482 22 A N -0.088 122.665 122.820 -0.111 0.000 2.351 22 A HA 0.369 4.689 4.320 -0.000 0.000 0.257 22 A C 1.133 178.589 177.584 -0.213 0.000 1.087 22 A CA -0.050 51.895 52.037 -0.154 0.000 0.798 22 A CB -0.179 18.683 19.000 -0.230 0.000 1.033 22 A HN 0.871 nan 8.150 nan 0.000 0.488 23 W N 0.797 121.997 121.300 -0.168 0.000 2.331 23 W HA -0.106 4.554 4.660 -0.000 0.000 0.291 23 W C -1.877 174.502 176.519 -0.233 0.000 1.214 23 W CA 1.620 58.825 57.345 -0.233 0.000 1.228 23 W CB -2.188 27.072 29.460 -0.333 0.000 1.135 23 W HN 0.494 nan 8.180 nan 0.000 0.537 24 P HA -0.056 nan 4.420 nan 0.000 0.219 24 P C 2.147 179.226 177.300 -0.369 0.000 1.150 24 P CA 3.282 65.917 63.100 -0.774 0.000 0.814 24 P CB -0.302 30.803 31.700 -0.993 0.000 0.787 25 A N -0.645 121.994 122.820 -0.302 0.000 1.929 25 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 25 A C 2.104 179.601 177.584 -0.145 0.000 1.176 25 A CA 1.183 53.109 52.037 -0.186 0.000 0.628 25 A CB -1.511 17.398 19.000 -0.153 0.000 0.816 25 A HN 0.113 nan 8.150 nan 0.000 0.444 26 L N -1.053 120.087 121.223 -0.138 0.000 2.109 26 L HA -0.096 4.243 4.340 -0.000 0.000 0.207 26 L C 2.486 179.259 176.870 -0.161 0.000 1.086 26 L CA 0.841 55.612 54.840 -0.114 0.000 0.760 26 L CB -0.467 41.539 42.059 -0.087 0.000 0.910 26 L HN 0.453 nan 8.230 nan 0.000 0.437 27 L N 0.459 121.554 121.223 -0.213 0.000 2.093 27 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 27 L C 2.091 178.707 176.870 -0.422 0.000 1.085 27 L CA 1.751 56.342 54.840 -0.416 0.000 0.755 27 L CB -0.729 41.066 42.059 -0.440 0.000 0.904 27 L HN 0.230 nan 8.230 nan 0.000 0.435 28 N N -0.446 118.120 118.700 -0.224 0.000 2.166 28 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 28 N C 1.465 176.973 175.510 -0.003 0.000 1.019 28 N CA 1.650 54.657 53.050 -0.071 0.000 0.856 28 N CB -0.125 38.328 38.487 -0.057 0.000 0.993 28 N HN 0.421 nan 8.380 nan 0.000 0.426 29 D N -0.093 120.280 120.400 -0.045 0.000 2.144 29 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 29 D C 1.509 177.827 176.300 0.031 0.000 0.978 29 D CA 0.790 54.788 54.000 -0.003 0.000 0.833 29 D CB -0.154 40.630 40.800 -0.026 0.000 0.961 29 D HN 0.417 nan 8.370 nan 0.000 0.470 30 K N -0.754 119.636 120.400 -0.017 0.000 2.365 30 K HA -0.078 4.242 4.320 -0.000 0.000 0.199 30 K C 0.216 177.005 176.600 0.315 0.000 1.045 30 K CA 0.411 56.730 56.287 0.053 0.000 0.962 30 K CB 0.332 32.779 32.500 -0.087 0.000 0.759 30 K HN -0.048 nan 8.250 nan 0.000 0.469 34 K N 0.544 121.016 120.400 0.120 0.000 2.073 34 K HA 0.297 4.617 4.320 -0.000 0.000 0.311 34 K C -0.861 175.825 176.600 0.144 0.000 1.378 34 K CA -0.269 56.075 56.287 0.094 0.000 0.724 34 K CB -0.078 32.452 32.500 0.051 0.000 3.414 34 K HN 0.159 nan 8.250 nan 0.000 1.155 35 T N 1.266 115.935 114.554 0.192 0.000 2.902 35 T HA 0.079 4.429 4.350 -0.000 0.000 0.301 35 T C -0.107 174.773 174.700 0.300 0.000 1.012 35 T CA 0.288 62.532 62.100 0.240 0.000 1.151 35 T CB 0.903 69.850 68.868 0.131 0.000 0.946 35 T HN 0.296 nan 8.240 nan 0.000 0.542 36 S N 2.850 118.702 115.700 0.253 0.000 2.452 36 S HA 0.420 4.890 4.470 -0.000 0.000 0.284 36 S C -0.271 174.444 174.600 0.193 0.000 1.171 36 S CA -0.837 57.478 58.200 0.191 0.000 1.064 36 S CB 0.204 63.480 63.200 0.127 0.000 0.967 36 S HN 0.465 nan 8.310 nan 0.000 0.484 37 V N 6.437 126.433 119.914 0.135 0.000 2.347 37 V HA 0.418 4.538 4.120 -0.000 0.000 0.280 37 V C -0.296 175.778 176.094 -0.035 0.000 1.021 37 V CA -0.675 61.666 62.300 0.069 0.000 0.847 37 V CB 1.445 33.273 31.823 0.010 0.000 0.990 37 V HN 0.705 nan 8.190 nan 0.000 0.444 38 V N 4.468 124.336 119.914 -0.076 0.000 2.328 38 V HA 0.340 4.460 4.120 -0.000 0.000 0.278 38 V C 0.229 176.229 176.094 -0.157 0.000 1.021 38 V CA -0.633 61.562 62.300 -0.176 0.000 0.838 38 V CB 1.540 33.128 31.823 -0.392 0.000 0.999 38 V HN 0.846 nan 8.190 nan 0.000 0.447 39 N N 4.361 122.967 118.700 -0.157 0.000 2.555 39 N HA 0.304 5.044 4.740 -0.000 0.000 0.244 39 N C 0.287 175.737 175.510 -0.101 0.000 1.114 39 N CA -0.181 52.773 53.050 -0.160 0.000 0.963 39 N CB 1.204 39.557 38.487 -0.223 0.000 1.276 39 N HN 0.782 nan 8.380 nan 0.000 0.510 40 A N 2.248 125.030 122.820 -0.063 0.000 3.260 40 A HA 0.372 4.692 4.320 -0.000 0.000 0.268 40 A C -0.207 177.382 177.584 0.008 0.000 1.491 40 A CA -0.454 51.577 52.037 -0.010 0.000 1.181 40 A CB -0.293 18.722 19.000 0.025 0.000 1.137 40 A HN 0.421 nan 8.150 nan 0.000 0.642 41 S N 0.195 115.889 115.700 -0.010 0.000 2.503 41 S HA 0.755 5.225 4.470 -0.000 0.000 0.301 41 S C -0.468 174.147 174.600 0.024 0.000 1.087 41 S CA -0.374 57.837 58.200 0.018 0.000 1.042 41 S CB 1.409 64.612 63.200 0.005 0.000 1.043 41 S HN 0.436 nan 8.310 nan 0.000 0.489 42 I N 1.577 122.178 120.570 0.053 0.000 2.478 42 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 42 I C 0.212 176.379 176.117 0.083 0.000 1.042 42 I CA -0.604 60.729 61.300 0.055 0.000 1.067 42 I CB 2.023 40.056 38.000 0.054 0.000 1.233 42 I HN 0.550 nan 8.210 nan 0.000 0.431 43 S N 4.089 119.840 115.700 0.086 0.000 2.563 43 S HA 0.278 4.748 4.470 -0.000 0.000 0.294 43 S C 1.224 175.901 174.600 0.128 0.000 1.279 43 S CA 1.313 59.591 58.200 0.130 0.000 1.069 43 S CB 0.231 63.513 63.200 0.138 0.000 0.828 43 S HN 1.143 nan 8.310 nan 0.000 0.497 44 G N 3.958 112.847 108.800 0.149 0.000 2.241 44 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 44 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 44 G C -0.156 174.820 174.900 0.128 0.000 0.998 44 G CA 0.161 45.342 45.100 0.136 0.000 0.621 44 G HN 0.745 nan 8.290 nan 0.000 0.519 45 D N 2.137 122.610 120.400 0.123 0.000 2.493 45 D HA 0.465 5.105 4.640 -0.000 0.000 0.240 45 D C 1.385 177.771 176.300 0.143 0.000 1.142 45 D CA 1.247 55.320 54.000 0.122 0.000 0.872 45 D CB 0.872 41.736 40.800 0.107 0.000 1.173 45 D HN 0.541 nan 8.370 nan 0.000 0.467 46 T N -1.099 113.550 114.554 0.159 0.000 2.862 46 T HA 0.266 4.615 4.350 -0.000 0.000 0.276 46 T C 1.518 176.306 174.700 0.146 0.000 0.974 46 T CA -0.237 61.980 62.100 0.195 0.000 0.966 46 T CB 1.206 70.251 68.868 0.294 0.000 1.072 46 T HN 0.249 nan 8.240 nan 0.000 0.538 47 S N -0.372 115.407 115.700 0.130 0.000 2.400 47 S HA -0.239 4.231 4.470 -0.000 0.000 0.232 47 S C 2.017 176.622 174.600 0.009 0.000 1.025 47 S CA 1.231 59.469 58.200 0.064 0.000 0.993 47 S CB -0.778 62.443 63.200 0.035 0.000 0.808 47 S HN 0.813 nan 8.310 nan 0.000 0.478 48 Q N 1.000 120.787 119.800 -0.021 0.000 2.083 48 Q HA -0.078 4.261 4.340 -0.000 0.000 0.198 48 Q C 2.379 178.397 176.000 0.029 0.000 0.969 48 Q CA 1.222 56.996 55.803 -0.049 0.000 0.838 48 Q CB -0.212 28.453 28.738 -0.122 0.000 0.900 48 Q HN 0.715 nan 8.270 nan 0.000 0.436 49 Q N -0.763 119.084 119.800 0.079 0.000 2.170 49 Q HA -0.118 4.222 4.340 -0.000 0.000 0.203 49 Q C 1.915 177.953 176.000 0.063 0.000 0.976 49 Q CA 1.112 56.964 55.803 0.080 0.000 0.858 49 Q CB -0.116 28.682 28.738 0.101 0.000 0.907 49 Q HN 0.534 nan 8.270 nan 0.000 0.433 50 G N 1.029 109.866 108.800 0.062 0.000 2.394 50 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.214 50 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.214 50 G C 1.361 176.284 174.900 0.039 0.000 1.176 50 G CA 0.449 45.583 45.100 0.057 0.000 0.786 50 G HN 0.277 nan 8.290 nan 0.000 0.533 51 L N 1.579 122.815 121.223 0.022 0.000 2.127 51 L HA 0.121 4.461 4.340 -0.000 0.000 0.211 51 L C 2.877 179.756 176.870 0.015 0.000 1.089 51 L CA 2.065 56.910 54.840 0.009 0.000 0.757 51 L CB -0.666 41.385 42.059 -0.015 0.000 0.899 51 L HN 0.222 nan 8.230 nan 0.000 0.434 52 A N -0.478 122.355 122.820 0.022 0.000 1.969 52 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 52 A C 2.361 179.962 177.584 0.029 0.000 1.169 52 A CA 1.507 53.559 52.037 0.026 0.000 0.635 52 A CB -0.443 18.577 19.000 0.033 0.000 0.810 52 A HN 0.553 nan 8.150 nan 0.000 0.445 53 R N -1.289 119.232 120.500 0.035 0.000 2.246 53 R HA 0.122 4.462 4.340 -0.000 0.000 0.199 53 R C 1.846 178.170 176.300 0.040 0.000 0.984 53 R CA 0.445 56.568 56.100 0.039 0.000 1.015 53 R CB -0.348 29.980 30.300 0.047 0.000 0.930 53 R HN 0.428 nan 8.270 nan 0.000 0.475 54 L N 2.284 123.529 121.223 0.037 0.000 1.990 54 L HA -0.111 4.229 4.340 -0.000 0.000 0.213 54 L C -0.995 175.895 176.870 0.032 0.000 1.072 54 L CA 2.125 56.988 54.840 0.038 0.000 0.755 54 L CB -1.074 41.002 42.059 0.028 0.000 0.889 54 L HN -0.035 nan 8.230 nan 0.000 0.432 55 P HA -0.258 nan 4.420 nan 0.000 0.216 55 P C 1.597 178.902 177.300 0.008 0.000 1.167 55 P CA 2.538 65.646 63.100 0.013 0.000 0.914 55 P CB -0.280 31.426 31.700 0.010 0.000 0.793 56 A N -1.104 121.720 122.820 0.007 0.000 1.908 56 A HA -0.189 4.130 4.320 -0.000 0.000 0.218 56 A C 2.280 179.853 177.584 -0.019 0.000 1.181 56 A CA 1.641 53.672 52.037 -0.010 0.000 0.627 56 A CB -1.715 17.280 19.000 -0.007 0.000 0.818 56 A HN 0.104 nan 8.150 nan 0.000 0.445 57 L N -0.740 120.499 121.223 0.027 0.000 2.012 57 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 57 L C 2.626 179.547 176.870 0.086 0.000 1.073 57 L CA 1.235 56.131 54.840 0.094 0.000 0.748 57 L CB -0.602 41.551 42.059 0.156 0.000 0.891 57 L HN 0.389 nan 8.230 nan 0.000 0.431 58 L N 0.182 121.439 121.223 0.057 0.000 1.976 58 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 58 L C 2.631 179.508 176.870 0.011 0.000 1.071 58 L CA 1.772 56.638 54.840 0.044 0.000 0.746 58 L CB -0.633 41.443 42.059 0.027 0.000 0.890 58 L HN 0.351 nan 8.230 nan 0.000 0.432 59 K N -0.327 120.065 120.400 -0.013 0.000 2.515 59 K HA -0.202 4.118 4.320 -0.000 0.000 0.196 59 K C 1.881 178.442 176.600 -0.065 0.000 1.038 59 K CA 1.131 57.400 56.287 -0.030 0.000 0.967 59 K CB -0.034 32.451 32.500 -0.026 0.000 0.780 59 K HN 0.224 nan 8.250 nan 0.000 0.483 60 Q N 0.435 120.164 119.800 -0.119 0.000 2.390 60 Q HA 0.007 4.347 4.340 -0.000 0.000 0.216 60 Q C 1.354 177.173 176.000 -0.303 0.000 0.916 60 Q CA 1.044 56.697 55.803 -0.251 0.000 0.911 60 Q CB 0.291 28.791 28.738 -0.396 0.000 1.035 60 Q HN 0.477 nan 8.270 nan 0.000 0.541 61 H N 0.414 119.486 119.070 0.004 0.000 2.648 61 H HA 0.271 4.828 4.556 0.000 0.000 0.265 61 H C -0.139 175.186 175.328 -0.006 0.000 0.961 61 H CA 0.579 56.631 56.048 0.006 0.000 1.185 61 H CB 0.384 30.157 29.762 0.018 0.000 1.449 61 H HN 0.364 nan 8.280 nan 0.000 0.523 62 Q N 1.263 121.108 119.800 0.075 0.000 2.417 62 Q HA -0.130 4.210 4.340 -0.000 0.000 0.350 62 Q C -2.198 173.802 176.000 0.000 0.000 1.364 62 Q CA -0.093 55.721 55.803 0.020 0.000 1.024 62 Q CB -1.165 27.570 28.738 -0.006 0.000 1.235 62 Q HN 0.455 nan 8.270 nan 0.000 0.388 63 P HA 0.019 nan 4.420 nan 0.000 0.274 63 P C 0.148 177.346 177.300 -0.169 0.000 1.231 63 P CA -0.146 62.936 63.100 -0.030 0.000 0.790 63 P CB 0.860 32.593 31.700 0.055 0.000 0.951 64 R N 0.762 121.013 120.500 -0.415 0.000 2.127 64 R HA 0.092 4.432 4.340 -0.000 0.000 0.217 64 R C 0.262 176.142 176.300 -0.700 0.000 1.074 64 R CA 1.154 56.782 56.100 -0.787 0.000 0.991 64 R CB 0.170 29.516 30.300 -1.589 0.000 0.895 64 R HN 0.627 nan 8.270 nan 0.000 0.450 65 W N 0.276 121.607 121.300 0.052 0.000 2.915 65 W HA 0.454 5.114 4.660 0.001 0.000 0.337 65 W C -0.986 175.570 176.519 0.062 0.000 1.102 65 W CA -0.816 56.563 57.345 0.057 0.000 1.224 65 W CB 1.375 30.877 29.460 0.070 0.000 1.416 65 W HN -0.409 nan 8.180 nan 0.000 0.503 66 V N 4.394 124.473 119.914 0.275 0.000 2.443 66 V HA 0.215 4.335 4.120 -0.000 0.000 0.293 66 V C -0.477 175.722 176.094 0.175 0.000 1.021 66 V CA -0.773 61.639 62.300 0.187 0.000 0.848 66 V CB 1.672 33.564 31.823 0.115 0.000 0.998 66 V HN 0.370 nan 8.190 nan 0.000 0.424 67 L N 7.305 128.634 121.223 0.177 0.000 2.260 67 L HA 0.558 4.898 4.340 -0.000 0.000 0.289 67 L C -0.277 176.686 176.870 0.155 0.000 1.057 67 L CA 0.352 55.296 54.840 0.173 0.000 0.811 67 L CB 1.286 43.470 42.059 0.208 0.000 1.184 67 L HN 0.444 nan 8.230 nan 0.000 0.429 68 V N 5.515 125.511 119.914 0.136 0.000 2.383 68 V HA 0.414 4.534 4.120 -0.000 0.000 0.275 68 V C 0.153 176.341 176.094 0.155 0.000 1.036 68 V CA -0.483 61.891 62.300 0.124 0.000 0.889 68 V CB 1.098 32.970 31.823 0.083 0.000 0.985 68 V HN 0.769 nan 8.190 nan 0.000 0.459 69 E N 6.569 126.871 120.200 0.170 0.000 2.914 69 E HA 0.498 4.848 4.350 -0.000 0.000 0.246 69 E C -1.734 174.969 176.600 0.172 0.000 1.146 69 E CA -0.179 56.333 56.400 0.186 0.000 0.803 69 E CB 0.942 30.805 29.700 0.271 0.000 1.409 69 E HN 0.671 nan 8.360 nan 0.000 0.392 70 L N 0.492 121.818 121.223 0.171 0.000 2.469 70 L HA 0.680 5.020 4.340 -0.000 0.000 0.256 70 L C 0.811 177.828 176.870 0.246 0.000 1.006 70 L CA -0.318 54.629 54.840 0.179 0.000 0.832 70 L CB 2.320 44.464 42.059 0.142 0.000 1.421 70 L HN 0.547 nan 8.230 nan 0.000 0.410 71 G N 0.144 109.107 108.800 0.271 0.000 2.541 71 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.201 71 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.201 71 G C 0.904 176.103 174.900 0.498 0.000 1.026 71 G CA 0.226 45.586 45.100 0.433 0.000 0.687 71 G HN 0.958 nan 8.290 nan 0.000 0.492 72 G N 0.813 109.793 108.800 0.301 0.000 2.462 72 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 72 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 72 G C 1.408 176.322 174.900 0.024 0.000 1.121 72 G CA 1.716 46.862 45.100 0.078 0.000 0.758 72 G HN 0.504 nan 8.290 nan 0.000 0.559 73 N N 0.943 119.717 118.700 0.123 0.000 2.376 73 N HA -0.007 4.733 4.740 -0.000 0.000 0.177 73 N C -0.218 175.393 175.510 0.168 0.000 1.024 73 N CA 0.348 53.476 53.050 0.130 0.000 0.893 73 N CB -0.023 38.554 38.487 0.151 0.000 0.980 73 N HN 0.215 nan 8.380 nan 0.000 0.439 74 D N -0.178 120.360 120.400 0.228 0.000 2.450 74 D HA 0.319 4.959 4.640 -0.000 0.000 0.247 74 D C 1.393 177.841 176.300 0.246 0.000 1.162 74 D CA 0.789 54.973 54.000 0.307 0.000 0.879 74 D CB 0.538 41.590 40.800 0.419 0.000 1.163 74 D HN 0.337 nan 8.370 nan 0.000 0.472 75 G N 1.414 110.351 108.800 0.229 0.000 2.205 75 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.180 75 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.180 75 G C 0.436 175.391 174.900 0.091 0.000 1.004 75 G CA -0.106 45.118 45.100 0.206 0.000 0.670 75 G HN 0.471 nan 8.290 nan 0.000 0.496 76 L N -0.389 120.892 121.223 0.097 0.000 2.803 76 L HA 0.523 4.863 4.340 -0.000 0.000 0.246 76 L C 2.073 178.936 176.870 -0.012 0.000 1.100 76 L CA 1.471 56.340 54.840 0.049 0.000 0.919 76 L CB 0.052 42.177 42.059 0.111 0.000 1.285 76 L HN 0.328 nan 8.230 nan 0.000 0.522 77 R N -0.426 120.056 120.500 -0.031 0.000 2.195 77 R HA 0.226 4.566 4.340 -0.000 0.000 0.197 77 R C 0.888 177.005 176.300 -0.304 0.000 0.990 77 R CA 1.064 57.088 56.100 -0.125 0.000 1.048 77 R CB 0.489 30.742 30.300 -0.078 0.000 0.997 77 R HN 0.300 nan 8.270 nan 0.000 0.502 78 G N -0.444 108.124 108.800 -0.386 0.000 2.542 78 G HA2 0.013 3.973 3.960 -0.000 0.000 0.223 78 G HA3 0.013 3.973 3.960 -0.000 0.000 0.223 78 G C -0.803 173.757 174.900 -0.567 0.000 1.041 78 G CA -0.733 44.082 45.100 -0.476 0.000 0.928 78 G HN 0.069 nan 8.290 nan 0.000 0.558 79 F N 0.079 120.062 119.950 0.056 0.000 2.611 79 F HA 0.831 5.358 4.527 -0.000 0.000 0.324 79 F C 0.176 176.037 175.800 0.103 0.000 1.061 79 F CA -1.133 56.912 58.000 0.076 0.000 0.954 79 F CB 1.586 40.644 39.000 0.096 0.000 1.301 79 F HN -0.089 nan 8.300 nan 0.000 0.482 80 Q N 0.973 120.972 119.800 0.332 0.000 2.359 80 Q HA 0.379 4.719 4.340 -0.000 0.000 0.275 80 Q C -2.003 174.175 176.000 0.297 0.000 1.082 80 Q CA -2.067 53.900 55.803 0.274 0.000 0.849 80 Q CB 1.501 30.347 28.738 0.180 0.000 1.377 80 Q HN 0.152 nan 8.270 nan 0.000 0.452 81 P HA -0.235 nan 4.420 nan 0.000 0.217 81 P C 0.806 178.175 177.300 0.115 0.000 1.148 81 P CA 1.794 65.048 63.100 0.257 0.000 0.834 81 P CB 0.377 32.223 31.700 0.243 0.000 0.783 82 Q N -0.706 119.162 119.800 0.113 0.000 2.020 82 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 82 Q C 2.338 178.361 176.000 0.038 0.000 0.982 82 Q CA 1.386 57.226 55.803 0.061 0.000 0.838 82 Q CB -0.646 28.133 28.738 0.068 0.000 0.899 82 Q HN 0.404 nan 8.270 nan 0.000 0.423 83 Q N 0.014 119.854 119.800 0.067 0.000 2.046 83 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 83 Q C 2.231 178.192 176.000 -0.065 0.000 0.975 83 Q CA 1.731 57.534 55.803 0.000 0.000 0.836 83 Q CB -0.056 28.713 28.738 0.052 0.000 0.896 83 Q HN 0.337 nan 8.270 nan 0.000 0.428 84 T N 0.876 115.438 114.554 0.012 0.000 2.684 84 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 84 T C 1.629 176.267 174.700 -0.103 0.000 1.036 84 T CA 1.601 63.695 62.100 -0.011 0.000 1.148 84 T CB -0.256 68.691 68.868 0.133 0.000 0.863 84 T HN 0.386 nan 8.240 nan 0.000 0.436 85 E N 0.310 120.444 120.200 -0.109 0.000 2.085 85 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 85 E C 2.334 178.876 176.600 -0.096 0.000 0.994 85 E CA 1.271 57.582 56.400 -0.148 0.000 0.801 85 E CB -0.059 29.575 29.700 -0.109 0.000 0.743 85 E HN 0.310 nan 8.360 nan 0.000 0.453 86 Q N 0.249 120.010 119.800 -0.065 0.000 2.079 86 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 86 Q C 1.976 177.937 176.000 -0.065 0.000 0.974 86 Q CA 2.422 58.199 55.803 -0.044 0.000 0.840 86 Q CB -0.600 28.117 28.738 -0.035 0.000 0.898 86 Q HN 0.221 nan 8.270 nan 0.000 0.430 87 T N 1.175 115.667 114.554 -0.105 0.000 2.652 87 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 87 T C 1.741 176.383 174.700 -0.096 0.000 1.039 87 T CA 1.577 63.608 62.100 -0.115 0.000 1.153 87 T CB -0.353 68.415 68.868 -0.167 0.000 0.863 87 T HN 0.246 nan 8.240 nan 0.000 0.428 88 L N 0.521 121.675 121.223 -0.114 0.000 2.131 88 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 88 L C 2.828 179.596 176.870 -0.170 0.000 1.092 88 L CA 1.173 55.933 54.840 -0.134 0.000 0.759 88 L CB -0.525 41.423 42.059 -0.185 0.000 0.903 88 L HN 0.188 nan 8.230 nan 0.000 0.435 89 R N -0.233 120.198 120.500 -0.116 0.000 2.083 89 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 89 R C 2.446 178.706 176.300 -0.066 0.000 1.137 89 R CA 1.411 57.478 56.100 -0.055 0.000 0.951 89 R CB -0.118 30.251 30.300 0.115 0.000 0.851 89 R HN 0.274 nan 8.270 nan 0.000 0.434 90 Q N 0.609 120.390 119.800 -0.033 0.000 2.079 90 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 90 Q C 2.178 178.144 176.000 -0.057 0.000 0.974 90 Q CA 1.511 57.305 55.803 -0.016 0.000 0.840 90 Q CB -0.116 28.614 28.738 -0.012 0.000 0.898 90 Q HN 0.478 nan 8.270 nan 0.000 0.430 91 I N 0.597 121.115 120.570 -0.088 0.000 2.151 91 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 91 I C 2.281 178.320 176.117 -0.129 0.000 1.080 91 I CA 1.074 62.324 61.300 -0.082 0.000 1.339 91 I CB -0.407 37.552 38.000 -0.070 0.000 1.039 91 I HN 0.172 nan 8.210 nan 0.000 0.409 92 L N -0.054 121.004 121.223 -0.275 0.000 2.042 92 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 92 L C 2.681 179.412 176.870 -0.231 0.000 1.076 92 L CA 1.479 56.070 54.840 -0.415 0.000 0.749 92 L CB -0.752 40.652 42.059 -1.090 0.000 0.893 92 L HN 0.346 nan 8.230 nan 0.000 0.432 93 Q N -0.074 119.654 119.800 -0.119 0.000 2.050 93 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 93 Q C 1.875 177.899 176.000 0.040 0.000 0.980 93 Q CA 1.608 57.463 55.803 0.086 0.000 0.840 93 Q CB -0.186 28.640 28.738 0.147 0.000 0.898 93 Q HN 0.498 nan 8.270 nan 0.000 0.424 94 D N 0.150 120.555 120.400 0.007 0.000 2.144 94 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 94 D C 2.007 178.313 176.300 0.009 0.000 0.984 94 D CA 0.872 54.878 54.000 0.010 0.000 0.834 94 D CB -0.117 40.685 40.800 0.003 0.000 0.955 94 D HN 0.057 nan 8.370 nan 0.000 0.465 95 V N 1.053 120.965 119.914 -0.002 0.000 2.307 95 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 95 V C 2.377 178.482 176.094 0.018 0.000 1.045 95 V CA 1.479 63.784 62.300 0.008 0.000 1.024 95 V CB -0.321 31.503 31.823 0.002 0.000 0.651 95 V HN 0.153 nan 8.190 nan 0.000 0.449 96 K N 0.255 120.674 120.400 0.030 0.000 2.057 96 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 96 K C 2.251 178.874 176.600 0.038 0.000 1.049 96 K CA 1.408 57.726 56.287 0.051 0.000 0.931 96 K CB -0.413 32.147 32.500 0.099 0.000 0.714 96 K HN 0.460 nan 8.250 nan 0.000 0.440 97 A N 1.096 123.939 122.820 0.038 0.000 2.070 97 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 97 A C 1.988 179.580 177.584 0.013 0.000 1.159 97 A CA 1.690 53.743 52.037 0.027 0.000 0.656 97 A CB -0.347 18.670 19.000 0.028 0.000 0.800 97 A HN 0.321 nan 8.150 nan 0.000 0.453 98 A N -0.979 121.847 122.820 0.009 0.000 2.379 98 A HA 0.291 4.611 4.320 -0.000 0.000 0.236 98 A C 0.713 178.289 177.584 -0.014 0.000 1.272 98 A CA 0.280 52.316 52.037 -0.001 0.000 0.886 98 A CB -0.390 18.612 19.000 0.002 0.000 0.962 98 A HN 0.469 nan 8.150 nan 0.000 0.504 99 N N -1.636 117.059 118.700 -0.010 0.000 2.741 99 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 99 N C 0.155 175.636 175.510 -0.049 0.000 1.112 99 N CA 1.043 54.079 53.050 -0.024 0.000 0.750 99 N CB -1.488 36.979 38.487 -0.033 0.000 1.119 99 N HN 0.803 nan 8.380 nan 0.000 0.561 100 A N 0.230 123.030 122.820 -0.034 0.000 2.320 100 A HA 0.558 4.878 4.320 -0.000 0.000 0.334 100 A C 0.118 177.705 177.584 0.006 0.000 1.147 100 A CA -0.521 51.484 52.037 -0.054 0.000 0.820 100 A CB 1.190 20.172 19.000 -0.031 0.000 1.218 100 A HN 0.176 nan 8.150 nan 0.000 0.482 101 E N 1.801 122.023 120.200 0.037 0.000 2.130 101 E HA 0.309 4.659 4.350 -0.000 0.000 0.284 101 E C -2.511 174.191 176.600 0.170 0.000 1.018 101 E CA -1.585 54.897 56.400 0.137 0.000 0.817 101 E CB 0.831 30.683 29.700 0.253 0.000 1.078 101 E HN 0.337 nan 8.360 nan 0.000 0.396 102 P HA 0.105 nan 4.420 nan 0.000 0.276 102 P C -0.833 176.531 177.300 0.108 0.000 1.230 102 P CA 0.018 63.169 63.100 0.085 0.000 0.776 102 P CB 0.568 32.272 31.700 0.007 0.000 0.888 103 L N 3.657 124.950 121.223 0.115 0.000 2.388 103 L HA 0.394 4.734 4.340 -0.000 0.000 0.267 103 L C -0.423 176.511 176.870 0.106 0.000 0.995 103 L CA -0.917 53.991 54.840 0.113 0.000 0.864 103 L CB 1.323 43.458 42.059 0.126 0.000 1.216 103 L HN 0.225 nan 8.230 nan 0.000 0.430 104 L N 3.912 125.191 121.223 0.095 0.000 2.292 104 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 104 L C -0.157 176.783 176.870 0.117 0.000 1.065 104 L CA 0.176 55.082 54.840 0.111 0.000 0.806 104 L CB 1.440 43.566 42.059 0.110 0.000 1.175 104 L HN 0.629 nan 8.230 nan 0.000 0.431 105 M N 3.789 123.455 119.600 0.110 0.000 2.238 105 M HA 0.359 4.839 4.480 -0.000 0.000 0.350 105 M C -0.468 175.737 176.300 -0.158 0.000 1.138 105 M CA -0.787 54.550 55.300 0.063 0.000 1.040 105 M CB 1.411 34.091 32.600 0.134 0.000 1.639 105 M HN 0.757 nan 8.290 nan 0.000 0.451 106 Q N 3.920 123.608 119.800 -0.187 0.000 2.330 106 Q HA 0.281 4.621 4.340 -0.000 0.000 0.279 106 Q C -1.572 173.934 176.000 -0.822 0.000 1.024 106 Q CA 0.532 56.035 55.803 -0.500 0.000 0.900 106 Q CB 0.473 29.112 28.738 -0.165 0.000 1.221 106 Q HN 0.610 nan 8.270 nan 0.000 0.396 107 I N 4.017 123.711 120.570 -1.460 0.000 2.569 107 I HA 0.536 4.705 4.170 -0.000 0.000 0.296 107 I C -0.253 175.364 176.117 -0.833 0.000 1.028 107 I CA -0.558 59.967 61.300 -1.293 0.000 1.082 107 I CB 1.669 39.187 38.000 -0.802 0.000 1.264 107 I HN 0.782 nan 8.210 nan 0.000 0.429 108 R N 5.447 125.357 120.500 -0.983 0.000 2.744 108 R HA 0.778 5.118 4.340 -0.000 0.000 0.279 108 R C -1.798 174.344 176.300 -0.263 0.000 0.977 108 R CA -0.602 55.288 56.100 -0.349 0.000 0.906 108 R CB 2.164 32.361 30.300 -0.171 0.000 1.197 108 R HN 0.566 nan 8.270 nan 0.000 0.463 109 L N 3.067 124.167 121.223 -0.205 0.000 2.358 109 L HA 0.594 4.934 4.340 -0.000 0.000 0.268 109 L C -2.013 174.711 176.870 -0.242 0.000 1.032 109 L CA -2.545 52.064 54.840 -0.385 0.000 0.805 109 L CB 1.588 43.268 42.059 -0.631 0.000 1.253 109 L HN 0.538 nan 8.230 nan 0.000 0.452 110 P HA 0.011 nan 4.420 nan 0.000 0.267 110 P C 0.096 177.369 177.300 -0.044 0.000 1.200 110 P CA -0.003 63.002 63.100 -0.158 0.000 0.772 110 P CB 0.808 32.429 31.700 -0.132 0.000 0.855 111 A N 3.544 126.335 122.820 -0.049 0.000 1.997 111 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 111 A C 1.062 178.674 177.584 0.048 0.000 1.172 111 A CA 1.573 53.608 52.037 -0.004 0.000 0.645 111 A CB -1.083 17.901 19.000 -0.027 0.000 0.813 111 A HN 0.742 nan 8.150 nan 0.000 0.454 112 N N -1.984 116.752 118.700 0.060 0.000 3.298 112 N HA 0.215 4.955 4.740 -0.000 0.000 0.292 112 N C -0.480 175.150 175.510 0.200 0.000 1.271 112 N CA -0.124 52.979 53.050 0.089 0.000 1.184 112 N CB 0.270 38.785 38.487 0.048 0.000 1.452 112 N HN 0.428 nan 8.380 nan 0.000 0.534 113 Y N 0.025 120.339 120.300 0.023 0.000 2.563 113 Y HA 0.314 4.864 4.550 -0.000 0.000 0.273 113 Y C 0.536 176.535 175.900 0.166 0.000 1.034 113 Y CA 0.209 58.352 58.100 0.070 0.000 1.217 113 Y CB 1.133 39.634 38.460 0.067 0.000 1.380 113 Y HN 0.537 nan 8.280 nan 0.000 0.568 114 G N 0.298 109.234 108.800 0.228 0.000 2.282 114 G HA2 0.115 4.075 3.960 -0.000 0.000 0.274 114 G HA3 0.115 4.075 3.960 -0.000 0.000 0.274 114 G C -0.341 174.661 174.900 0.170 0.000 1.718 114 G CA -0.878 44.345 45.100 0.205 0.000 0.927 114 G HN -0.160 nan 8.290 nan 0.000 0.733 115 R N 1.283 121.849 120.500 0.111 0.000 2.126 115 R HA -0.042 4.298 4.340 -0.000 0.000 0.224 115 R C 2.303 178.662 176.300 0.098 0.000 1.128 115 R CA 1.551 57.701 56.100 0.084 0.000 0.895 115 R CB -0.472 29.862 30.300 0.057 0.000 0.817 115 R HN 0.632 nan 8.270 nan 0.000 0.435 116 R N -0.476 120.091 120.500 0.111 0.000 2.300 116 R HA 0.026 4.366 4.340 -0.000 0.000 0.199 116 R C 1.935 178.332 176.300 0.161 0.000 0.920 116 R CA -0.005 56.160 56.100 0.109 0.000 1.046 116 R CB -0.153 30.200 30.300 0.088 0.000 0.984 116 R HN 0.246 nan 8.270 nan 0.000 0.493 117 Y N 2.065 122.406 120.300 0.068 0.000 2.181 117 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 117 Y C 1.661 177.650 175.900 0.148 0.000 1.146 117 Y CA 1.318 59.476 58.100 0.096 0.000 1.164 117 Y CB -0.226 38.277 38.460 0.072 0.000 0.982 117 Y HN -0.001 nan 8.280 nan 0.000 0.515 118 N N 0.692 119.375 118.700 -0.027 0.000 2.120 118 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 118 N C 1.683 177.189 175.510 -0.007 0.000 1.024 118 N CA 1.857 54.858 53.050 -0.082 0.000 0.852 118 N CB -0.301 38.192 38.487 0.010 0.000 1.003 118 N HN 0.608 nan 8.380 nan 0.000 0.424 119 E N 0.918 121.133 120.200 0.026 0.000 2.077 119 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 119 E C 1.988 178.606 176.600 0.030 0.000 0.989 119 E CA 1.101 57.521 56.400 0.034 0.000 0.800 119 E CB -0.087 29.638 29.700 0.041 0.000 0.746 119 E HN 0.347 nan 8.360 nan 0.000 0.452 120 A N 1.081 123.924 122.820 0.039 0.000 1.898 120 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 120 A C 1.973 179.570 177.584 0.022 0.000 1.181 120 A CA 0.980 53.045 52.037 0.047 0.000 0.620 120 A CB -0.661 18.405 19.000 0.109 0.000 0.819 120 A HN 0.288 nan 8.150 nan 0.000 0.442 121 F N 1.301 121.139 119.950 -0.188 0.000 2.075 121 F HA -0.147 4.379 4.527 -0.000 0.000 0.297 121 F C 2.620 178.394 175.800 -0.044 0.000 1.113 121 F CA 1.971 59.858 58.000 -0.188 0.000 1.218 121 F CB -0.509 38.248 39.000 -0.405 0.000 0.984 121 F HN 0.192 nan 8.300 nan 0.000 0.472 122 S N 0.392 116.111 115.700 0.033 0.000 2.383 122 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 122 S C 2.235 176.842 174.600 0.011 0.000 1.030 122 S CA 1.089 59.303 58.200 0.023 0.000 1.002 122 S CB -0.896 62.329 63.200 0.042 0.000 0.829 122 S HN 0.537 nan 8.310 nan 0.000 0.467 123 A N 1.174 123.980 122.820 -0.025 0.000 2.070 123 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 123 A C 1.952 179.484 177.584 -0.085 0.000 1.159 123 A CA 0.868 52.888 52.037 -0.027 0.000 0.656 123 A CB -0.703 18.287 19.000 -0.016 0.000 0.800 123 A HN 0.512 nan 8.150 nan 0.000 0.453 124 I N -1.665 118.778 120.570 -0.211 0.000 2.194 124 I HA -0.347 3.823 4.170 -0.000 0.000 0.246 124 I C 2.330 178.201 176.117 -0.411 0.000 1.093 124 I CA 1.676 62.754 61.300 -0.371 0.000 1.355 124 I CB -0.491 37.117 38.000 -0.653 0.000 1.046 124 I HN 0.440 nan 8.210 nan 0.000 0.413 125 Y N 0.153 120.336 120.300 -0.194 0.000 2.163 125 Y HA -0.121 4.429 4.550 -0.000 0.000 0.288 125 Y C -0.165 175.700 175.900 -0.059 0.000 1.136 125 Y CA 1.232 59.252 58.100 -0.133 0.000 1.147 125 Y CB -2.187 36.177 38.460 -0.161 0.000 0.987 125 Y HN 0.186 nan 8.280 nan 0.000 0.509 126 P HA -0.179 nan 4.420 nan 0.000 0.217 126 P C 1.410 178.733 177.300 0.039 0.000 1.150 126 P CA 1.832 64.969 63.100 0.061 0.000 0.832 126 P CB -0.011 31.717 31.700 0.047 0.000 0.787 127 K N 0.116 120.521 120.400 0.007 0.000 2.002 127 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 127 K C 1.986 178.612 176.600 0.044 0.000 1.048 127 K CA 1.378 57.670 56.287 0.008 0.000 0.930 127 K CB -0.701 31.788 32.500 -0.020 0.000 0.714 127 K HN 0.087 nan 8.250 nan 0.000 0.438 128 L N 0.521 121.768 121.223 0.039 0.000 2.083 128 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 128 L C 2.668 179.671 176.870 0.223 0.000 1.083 128 L CA 1.172 56.103 54.840 0.152 0.000 0.752 128 L CB -0.561 41.511 42.059 0.020 0.000 0.899 128 L HN 0.278 nan 8.230 nan 0.000 0.433 129 A N 0.064 122.959 122.820 0.126 0.000 1.933 129 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 129 A C 2.426 180.088 177.584 0.131 0.000 1.175 129 A CA 2.018 54.132 52.037 0.129 0.000 0.628 129 A CB -0.392 18.667 19.000 0.099 0.000 0.814 129 A HN 0.348 nan 8.150 nan 0.000 0.444 130 K N -0.396 120.062 120.400 0.097 0.000 2.116 130 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 130 K C 2.056 178.687 176.600 0.051 0.000 1.052 130 K CA 1.240 57.565 56.287 0.064 0.000 0.952 130 K CB -0.138 32.385 32.500 0.038 0.000 0.729 130 K HN 0.610 nan 8.250 nan 0.000 0.446 131 E N -0.423 119.813 120.200 0.061 0.000 2.085 131 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 131 E C 1.029 177.527 176.600 -0.170 0.000 0.994 131 E CA 1.337 57.702 56.400 -0.060 0.000 0.801 131 E CB -0.017 29.643 29.700 -0.067 0.000 0.743 131 E HN 0.313 nan 8.360 nan 0.000 0.453 132 F N 0.335 120.287 119.950 0.003 0.000 2.727 132 F HA 0.169 4.696 4.527 -0.000 0.000 0.302 132 F C 0.284 176.095 175.800 0.018 0.000 1.097 132 F CA 0.442 58.448 58.000 0.010 0.000 1.330 132 F CB 0.310 39.317 39.000 0.013 0.000 1.084 132 F HN -0.052 nan 8.300 nan 0.000 0.578 133 D N 1.106 121.603 120.400 0.161 0.000 2.705 133 D HA -0.156 4.484 4.640 -0.000 0.000 0.240 133 D C -0.548 175.824 176.300 0.119 0.000 1.137 133 D CA 0.709 54.773 54.000 0.107 0.000 0.677 133 D CB -0.792 40.048 40.800 0.067 0.000 1.049 133 D HN 0.157 nan 8.370 nan 0.000 0.427 134 V N -2.757 117.238 119.914 0.134 0.000 3.019 134 V HA 0.918 5.038 4.120 -0.000 0.000 0.317 134 V C -2.155 173.992 176.094 0.089 0.000 1.094 134 V CA -1.981 60.386 62.300 0.112 0.000 1.000 134 V CB 1.640 33.529 31.823 0.110 0.000 1.060 134 V HN -0.012 nan 8.190 nan 0.000 0.443 135 P HA 0.364 nan 4.420 nan 0.000 0.268 135 P C -1.001 176.341 177.300 0.070 0.000 1.204 135 P CA 0.019 63.157 63.100 0.063 0.000 0.768 135 P CB 0.461 32.194 31.700 0.053 0.000 0.842 136 L N 4.682 125.944 121.223 0.065 0.000 2.353 136 L HA 0.343 4.683 4.340 -0.000 0.000 0.270 136 L C -1.103 175.809 176.870 0.071 0.000 1.003 136 L CA -0.576 54.310 54.840 0.077 0.000 0.862 136 L CB 0.258 42.365 42.059 0.081 0.000 1.221 136 L HN 0.105 nan 8.230 nan 0.000 0.430 137 L N 6.453 127.727 121.223 0.084 0.000 2.452 137 L HA 0.453 4.793 4.340 -0.000 0.000 0.267 137 L C -1.865 175.098 176.870 0.154 0.000 1.188 137 L CA -0.985 53.918 54.840 0.105 0.000 0.821 137 L CB -0.233 41.907 42.059 0.135 0.000 1.102 137 L HN 0.483 nan 8.230 nan 0.000 0.470 138 P HA 0.043 nan 4.420 nan 0.000 0.274 138 P C -0.872 176.627 177.300 0.332 0.000 1.237 138 P CA -0.419 62.848 63.100 0.278 0.000 0.793 138 P CB 0.348 32.266 31.700 0.364 0.000 0.977 139 F N 3.651 123.593 119.950 -0.014 0.000 2.466 139 F HA 0.130 4.657 4.527 -0.000 0.000 0.363 139 F C 1.006 176.610 175.800 -0.327 0.000 1.109 139 F CA -1.220 56.652 58.000 -0.213 0.000 1.161 139 F CB -0.530 38.315 39.000 -0.258 0.000 1.117 139 F HN 0.263 nan 8.300 nan 0.000 0.539 140 F N 4.106 123.657 119.950 -0.665 0.000 2.269 140 F HA -0.162 4.364 4.527 -0.000 0.000 0.301 140 F C 1.631 176.710 175.800 -1.201 0.000 1.082 140 F CA 0.882 58.093 58.000 -1.316 0.000 1.360 140 F CB -0.976 37.199 39.000 -1.375 0.000 1.041 140 F HN 0.301 nan 8.300 nan 0.000 0.512 141 M N 0.946 119.450 119.600 -1.826 0.000 2.446 141 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 141 M C 1.860 177.320 176.300 -1.401 0.000 1.066 141 M CA 0.981 55.295 55.300 -1.645 0.000 1.087 141 M CB -1.108 30.193 32.600 -2.164 0.000 1.406 141 M HN 0.290 nan 8.290 nan 0.000 0.459 142 E N 0.517 120.199 120.200 -0.862 0.000 2.077 142 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 142 E C 1.834 178.301 176.600 -0.221 0.000 0.989 142 E CA 1.039 57.248 56.400 -0.317 0.000 0.800 142 E CB -0.180 29.480 29.700 -0.066 0.000 0.746 142 E HN 0.573 nan 8.360 nan 0.000 0.452 143 E N 0.534 120.579 120.200 -0.260 0.000 2.152 143 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 143 E C 2.356 178.852 176.600 -0.173 0.000 0.983 143 E CA 0.536 56.862 56.400 -0.124 0.000 0.818 143 E CB -0.075 29.630 29.700 0.008 0.000 0.758 143 E HN 0.107 nan 8.360 nan 0.000 0.467 144 V N 0.936 120.707 119.914 -0.237 0.000 2.427 144 V HA -0.243 3.876 4.120 -0.000 0.000 0.248 144 V C 2.057 178.119 176.094 -0.054 0.000 1.051 144 V CA 1.525 63.762 62.300 -0.105 0.000 1.048 144 V CB -0.897 30.839 31.823 -0.146 0.000 0.666 144 V HN 0.279 nan 8.190 nan 0.000 0.456 145 Y N -0.071 120.172 120.300 -0.095 0.000 2.315 145 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 145 Y C 2.180 178.018 175.900 -0.103 0.000 1.154 145 Y CA 0.594 58.641 58.100 -0.089 0.000 1.229 145 Y CB -0.253 38.154 38.460 -0.088 0.000 0.980 145 Y HN 0.220 nan 8.280 nan 0.000 0.540 146 L N 0.064 121.301 121.223 0.022 0.000 2.610 146 L HA -0.043 4.297 4.340 -0.000 0.000 0.232 146 L C 0.117 176.876 176.870 -0.184 0.000 1.149 146 L CA 0.799 55.597 54.840 -0.069 0.000 0.872 146 L CB -0.203 41.805 42.059 -0.085 0.000 0.992 146 L HN 0.017 nan 8.230 nan 0.000 0.447 147 K N -0.024 120.242 120.400 -0.223 0.000 2.579 147 K HA 0.284 4.604 4.320 -0.000 0.000 0.225 147 K C -2.047 174.419 176.600 -0.222 0.000 0.992 147 K CA -1.676 54.363 56.287 -0.413 0.000 1.018 147 K CB 1.599 33.527 32.500 -0.954 0.000 1.249 147 K HN -0.270 nan 8.250 nan 0.000 0.489 148 P HA -0.250 nan 4.420 nan 0.000 0.216 148 P C 1.295 178.577 177.300 -0.030 0.000 1.150 148 P CA 1.304 64.369 63.100 -0.059 0.000 0.843 148 P CB 0.340 32.002 31.700 -0.063 0.000 0.787 149 Q N -1.999 117.737 119.800 -0.107 0.000 2.500 149 Q HA -0.153 4.187 4.340 -0.000 0.000 0.213 149 Q C 0.777 176.883 176.000 0.177 0.000 0.974 149 Q CA 1.180 56.967 55.803 -0.027 0.000 0.918 149 Q CB -0.836 27.834 28.738 -0.114 0.000 0.980 149 Q HN 0.374 nan 8.270 nan 0.000 0.505 150 W N 0.217 121.492 121.300 -0.041 0.000 3.127 150 W HA 0.412 5.072 4.660 0.000 0.000 0.344 150 W C 0.109 176.627 176.519 -0.001 0.000 1.151 150 W CA -0.849 56.473 57.345 -0.039 0.000 1.765 150 W CB 0.283 29.679 29.460 -0.106 0.000 1.085 150 W HN 0.009 nan 8.180 nan 0.000 0.596 151 M N 0.502 120.231 119.600 0.214 0.000 2.472 151 M HA 0.292 4.772 4.480 -0.000 0.000 0.331 151 M C 0.479 176.867 176.300 0.146 0.000 1.170 151 M CA -0.766 54.634 55.300 0.167 0.000 1.009 151 M CB 1.180 33.861 32.600 0.135 0.000 1.672 151 M HN -0.119 nan 8.290 nan 0.000 0.453 152 Q N 0.614 120.511 119.800 0.163 0.000 2.396 152 Q HA 0.077 4.417 4.340 -0.000 0.000 0.221 152 Q C 0.141 176.219 176.000 0.131 0.000 1.025 152 Q CA -0.385 55.517 55.803 0.165 0.000 0.946 152 Q CB 0.751 29.633 28.738 0.239 0.000 1.224 152 Q HN 0.542 nan 8.270 nan 0.000 0.539 153 D N 1.031 121.503 120.400 0.119 0.000 2.172 153 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 153 D C 0.996 177.347 176.300 0.084 0.000 0.999 153 D CA 1.750 55.804 54.000 0.090 0.000 0.856 153 D CB -0.102 40.748 40.800 0.085 0.000 0.934 153 D HN 0.580 nan 8.370 nan 0.000 0.453 154 D N -1.082 119.386 120.400 0.115 0.000 2.378 154 D HA 0.035 4.674 4.640 -0.000 0.000 0.227 154 D C 1.551 177.869 176.300 0.030 0.000 1.012 154 D CA 0.868 54.919 54.000 0.084 0.000 0.905 154 D CB -0.647 40.230 40.800 0.127 0.000 0.895 154 D HN 0.195 nan 8.370 nan 0.000 0.532 155 G N 0.043 108.867 108.800 0.039 0.000 2.203 155 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.263 155 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.263 155 G C 0.757 175.640 174.900 -0.028 0.000 1.012 155 G CA 0.921 46.026 45.100 0.007 0.000 0.749 155 G HN 0.507 nan 8.290 nan 0.000 0.512 156 I N -1.715 118.816 120.570 -0.064 0.000 3.873 156 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 156 I C 0.975 176.941 176.117 -0.252 0.000 1.186 156 I CA -0.238 60.933 61.300 -0.215 0.000 1.362 156 I CB 0.184 37.894 38.000 -0.484 0.000 1.432 156 I HN 0.150 nan 8.210 nan 0.000 0.454 157 H N 2.899 121.974 119.070 0.007 0.000 2.467 157 H HA 0.286 4.842 4.556 -0.000 0.000 0.331 157 H C -2.387 173.007 175.328 0.110 0.000 1.120 157 H CA -1.977 54.095 56.048 0.039 0.000 1.270 157 H CB 0.262 30.012 29.762 -0.020 0.000 1.466 157 H HN -0.030 nan 8.280 nan 0.000 0.504 158 P HA 0.005 nan 4.420 nan 0.000 0.275 158 P C -0.645 176.764 177.300 0.182 0.000 1.228 158 P CA -0.497 62.712 63.100 0.180 0.000 0.786 158 P CB 1.231 33.025 31.700 0.156 0.000 0.927 159 N N 2.477 121.264 118.700 0.144 0.000 2.418 159 N HA 0.188 4.928 4.740 -0.000 0.000 0.283 159 N C 1.197 176.739 175.510 0.054 0.000 1.267 159 N CA -0.505 52.615 53.050 0.116 0.000 0.975 159 N CB 0.191 38.751 38.487 0.121 0.000 1.167 159 N HN 0.214 nan 8.380 nan 0.000 0.581 160 R N -0.984 119.540 120.500 0.039 0.000 2.073 160 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 160 R C 0.597 176.872 176.300 -0.042 0.000 1.134 160 R CA 1.685 57.786 56.100 0.001 0.000 0.952 160 R CB -0.443 29.861 30.300 0.006 0.000 0.850 160 R HN 0.612 nan 8.270 nan 0.000 0.433 161 D N 0.436 120.821 120.400 -0.025 0.000 2.265 161 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 161 D C 1.569 177.659 176.300 -0.350 0.000 0.977 161 D CA 1.269 55.226 54.000 -0.071 0.000 0.871 161 D CB -0.073 40.778 40.800 0.085 0.000 0.925 161 D HN 0.284 nan 8.370 nan 0.000 0.485 162 A N 0.529 123.102 122.820 -0.412 0.000 2.072 162 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 162 A C 2.034 179.346 177.584 -0.454 0.000 1.156 162 A CA 0.573 52.157 52.037 -0.756 0.000 0.701 162 A CB -0.105 18.680 19.000 -0.359 0.000 0.816 162 A HN 0.005 nan 8.150 nan 0.000 0.458 163 Q N -0.060 119.606 119.800 -0.223 0.000 2.077 163 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 163 Q C -0.354 175.557 176.000 -0.149 0.000 0.989 163 Q CA 2.152 57.888 55.803 -0.113 0.000 0.853 163 Q CB -2.011 26.708 28.738 -0.032 0.000 0.907 163 Q HN 0.461 nan 8.270 nan 0.000 0.418 164 P HA -0.167 nan 4.420 nan 0.000 0.215 164 P C 1.393 178.579 177.300 -0.190 0.000 1.157 164 P CA 1.009 64.022 63.100 -0.146 0.000 0.868 164 P CB -0.379 31.254 31.700 -0.111 0.000 0.788 165 F N 0.343 120.041 119.950 -0.421 0.000 2.095 165 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 165 F C 1.969 177.559 175.800 -0.349 0.000 1.104 165 F CA 1.568 59.318 58.000 -0.416 0.000 1.232 165 F CB -0.869 37.636 39.000 -0.825 0.000 0.987 165 F HN -0.228 nan 8.300 nan 0.000 0.475 166 I N 0.457 120.739 120.570 -0.479 0.000 2.226 166 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 166 I C 2.762 178.468 176.117 -0.684 0.000 1.100 166 I CA 1.147 61.988 61.300 -0.765 0.000 1.374 166 I CB -1.115 36.318 38.000 -0.945 0.000 1.057 166 I HN 0.283 nan 8.210 nan 0.000 0.413 167 A N 0.554 123.148 122.820 -0.377 0.000 1.883 167 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 167 A C 2.049 179.444 177.584 -0.316 0.000 1.186 167 A CA 2.092 53.989 52.037 -0.234 0.000 0.624 167 A CB -0.618 18.311 19.000 -0.118 0.000 0.822 167 A HN 0.361 nan 8.150 nan 0.000 0.444 168 D N -1.763 118.448 120.400 -0.314 0.000 2.117 168 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 168 D C 1.657 177.776 176.300 -0.301 0.000 0.987 168 D CA 1.210 55.047 54.000 -0.271 0.000 0.829 168 D CB -0.330 40.340 40.800 -0.218 0.000 0.961 168 D HN 0.733 nan 8.370 nan 0.000 0.460 169 W N 1.033 121.921 121.300 -0.686 0.000 2.358 169 W HA -0.179 4.481 4.660 -0.000 0.000 0.303 169 W C 2.240 178.468 176.519 -0.486 0.000 1.208 169 W CA 1.135 58.088 57.345 -0.653 0.000 1.274 169 W CB -0.057 28.840 29.460 -0.939 0.000 1.138 169 W HN -0.151 nan 8.180 nan 0.000 0.515 170 M N 0.164 119.634 119.600 -0.217 0.000 2.175 170 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 170 M C 2.270 178.402 176.300 -0.280 0.000 1.063 170 M CA 1.758 56.888 55.300 -0.285 0.000 1.119 170 M CB -2.033 30.256 32.600 -0.517 0.000 1.377 170 M HN 0.189 nan 8.290 nan 0.000 0.415 171 A N 0.621 123.264 122.820 -0.295 0.000 1.883 171 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 171 A C 2.283 179.825 177.584 -0.070 0.000 1.186 171 A CA 1.896 53.833 52.037 -0.166 0.000 0.624 171 A CB -0.591 18.305 19.000 -0.174 0.000 0.822 171 A HN 0.483 nan 8.150 nan 0.000 0.444 172 K N -0.835 119.444 120.400 -0.202 0.000 2.057 172 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 172 K C 2.348 178.781 176.600 -0.278 0.000 1.049 172 K CA 1.406 57.554 56.287 -0.231 0.000 0.931 172 K CB -0.155 32.152 32.500 -0.322 0.000 0.714 172 K HN 0.457 nan 8.250 nan 0.000 0.440 173 Q N 0.506 120.060 119.800 -0.409 0.000 2.123 173 Q HA -0.053 4.286 4.340 -0.000 0.000 0.199 173 Q C 2.172 178.055 176.000 -0.196 0.000 0.966 173 Q CA 1.118 56.691 55.803 -0.383 0.000 0.845 173 Q CB 0.051 28.459 28.738 -0.549 0.000 0.907 173 Q HN 0.370 nan 8.270 nan 0.000 0.439 174 L N 0.340 121.493 121.223 -0.117 0.000 2.341 174 L HA -0.095 4.245 4.340 -0.000 0.000 0.214 174 L C 2.577 179.402 176.870 -0.074 0.000 1.115 174 L CA 0.370 55.184 54.840 -0.043 0.000 0.820 174 L CB -0.341 41.787 42.059 0.115 0.000 0.944 174 L HN 0.270 nan 8.230 nan 0.000 0.452 175 Q N 1.072 120.849 119.800 -0.038 0.000 2.047 175 Q HA -0.250 4.090 4.340 -0.000 0.000 0.211 175 Q C -0.519 175.418 176.000 -0.105 0.000 1.005 175 Q CA 2.562 58.325 55.803 -0.068 0.000 0.866 175 Q CB -0.789 27.933 28.738 -0.027 0.000 0.938 175 Q HN 0.321 nan 8.270 nan 0.000 0.414 176 P HA -0.093 nan 4.420 nan 0.000 0.221 176 P C 0.798 178.042 177.300 -0.094 0.000 1.150 176 P CA 1.051 64.102 63.100 -0.081 0.000 0.800 176 P CB -0.021 31.637 31.700 -0.070 0.000 0.787 177 L N -1.594 119.547 121.223 -0.135 0.000 2.395 177 L HA 0.034 4.374 4.340 -0.000 0.000 0.218 177 L C 1.268 177.934 176.870 -0.340 0.000 1.130 177 L CA 0.185 54.926 54.840 -0.165 0.000 0.826 177 L CB -0.533 41.434 42.059 -0.153 0.000 0.941 177 L HN -0.062 nan 8.230 nan 0.000 0.451 180 H N 0.000 nan 119.070 nan 0.000 2.539 180 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 180 H CA 0.000 nan 56.048 nan 0.000 1.023 180 H CB 0.000 nan 29.762 nan 0.000 1.292 180 H HN 0.000 nan 8.280 nan 0.000 0.496