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 1axw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.411 176.300 0.185 0.000 1.140 1 M CA 0.000 55.403 55.300 0.172 0.000 0.988 1 M CB 0.000 32.720 32.600 0.200 0.000 1.302 2 K N 0.992 121.475 120.400 0.138 0.000 2.044 2 K HA -0.209 4.112 4.320 0.002 0.000 0.210 2 K C 1.324 177.974 176.600 0.084 0.000 1.049 2 K CA 2.573 58.915 56.287 0.092 0.000 0.927 2 K CB 0.170 32.710 32.500 0.065 0.000 0.713 2 K HN 0.626 nan 8.250 nan 0.000 0.443 3 Q N -0.832 119.029 119.800 0.101 0.000 2.119 3 Q HA -0.179 4.162 4.340 0.002 0.000 0.201 3 Q C 1.867 177.935 176.000 0.113 0.000 0.972 3 Q CA 1.759 57.594 55.803 0.053 0.000 0.847 3 Q CB -0.396 28.277 28.738 -0.108 0.000 0.903 3 Q HN 0.433 nan 8.270 nan 0.000 0.433 4 Y N 0.759 121.103 120.300 0.074 0.000 2.163 4 Y HA -0.152 4.399 4.550 0.002 0.000 0.288 4 Y C 1.621 177.503 175.900 -0.030 0.000 1.136 4 Y CA 1.348 59.455 58.100 0.012 0.000 1.147 4 Y CB -0.167 38.295 38.460 0.004 0.000 0.987 4 Y HN 0.027 nan 8.280 nan 0.000 0.509 5 L N -0.050 121.136 121.223 -0.062 0.000 2.131 5 L HA -0.195 4.146 4.340 0.002 0.000 0.210 5 L C 2.252 179.035 176.870 -0.145 0.000 1.092 5 L CA 1.613 56.367 54.840 -0.144 0.000 0.759 5 L CB -0.492 41.561 42.059 -0.011 0.000 0.903 5 L HN 0.306 nan 8.230 nan 0.000 0.435 6 E N -0.139 120.010 120.200 -0.085 0.000 2.107 6 E HA -0.224 4.127 4.350 0.002 0.000 0.191 6 E C 2.046 178.571 176.600 -0.126 0.000 0.982 6 E CA 0.738 57.098 56.400 -0.067 0.000 0.809 6 E CB -0.032 29.660 29.700 -0.013 0.000 0.756 6 E HN 0.238 nan 8.360 nan 0.000 0.459 7 L N 0.723 121.829 121.223 -0.195 0.000 2.017 7 L HA -0.162 4.179 4.340 0.002 0.000 0.208 7 L C 2.057 178.738 176.870 -0.315 0.000 1.073 7 L CA 1.728 56.368 54.840 -0.333 0.000 0.745 7 L CB -0.345 41.496 42.059 -0.363 0.000 0.894 7 L HN 0.139 nan 8.230 nan 0.000 0.432 8 M N -1.192 118.195 119.600 -0.356 0.000 2.065 8 M HA -0.259 4.222 4.480 0.002 0.000 0.259 8 M C 2.361 178.550 176.300 -0.185 0.000 1.069 8 M CA 2.081 57.206 55.300 -0.292 0.000 1.110 8 M CB -0.533 31.865 32.600 -0.337 0.000 1.328 8 M HN 0.315 nan 8.290 nan 0.000 0.405 9 Q N 0.898 120.606 119.800 -0.152 0.000 2.135 9 Q HA -0.177 4.164 4.340 0.002 0.000 0.204 9 Q C 1.848 177.806 176.000 -0.069 0.000 0.981 9 Q CA 1.813 57.564 55.803 -0.086 0.000 0.856 9 Q CB -0.235 28.469 28.738 -0.056 0.000 0.902 9 Q HN 0.370 nan 8.270 nan 0.000 0.425 10 K N -0.940 119.403 120.400 -0.094 0.000 2.057 10 K HA -0.101 4.220 4.320 0.002 0.000 0.207 10 K C 1.801 178.361 176.600 -0.066 0.000 1.049 10 K CA 1.399 57.642 56.287 -0.074 0.000 0.931 10 K CB -0.010 32.425 32.500 -0.108 0.000 0.714 10 K HN 0.155 nan 8.250 nan 0.000 0.440 11 V N 1.789 121.646 119.914 -0.095 0.000 2.343 11 V HA -0.248 3.873 4.120 0.002 0.000 0.247 11 V C 2.275 178.352 176.094 -0.028 0.000 1.051 11 V CA 1.547 63.811 62.300 -0.059 0.000 1.036 11 V CB -0.352 31.427 31.823 -0.073 0.000 0.654 11 V HN 0.312 nan 8.190 nan 0.000 0.451 12 L N -0.398 120.804 121.223 -0.034 0.000 2.156 12 L HA -0.102 4.239 4.340 0.002 0.000 0.208 12 L C 2.198 179.079 176.870 0.018 0.000 1.095 12 L CA 1.194 56.035 54.840 0.002 0.000 0.770 12 L CB -0.533 41.531 42.059 0.008 0.000 0.914 12 L HN 0.314 nan 8.230 nan 0.000 0.439 13 D N 0.105 120.508 120.400 0.005 0.000 2.162 13 D HA -0.114 4.527 4.640 0.002 0.000 0.203 13 D C 1.232 177.540 176.300 0.012 0.000 0.967 13 D CA 1.092 55.099 54.000 0.012 0.000 0.840 13 D CB 0.189 40.993 40.800 0.006 0.000 0.972 13 D HN 0.538 nan 8.370 nan 0.000 0.482 14 E N -0.246 119.960 120.200 0.010 0.000 2.968 14 E HA 0.356 4.708 4.350 0.002 0.000 0.202 14 E C 0.476 177.088 176.600 0.021 0.000 0.979 14 E CA -0.476 55.934 56.400 0.017 0.000 1.192 14 E CB 0.547 30.259 29.700 0.020 0.000 1.059 14 E HN -0.047 nan 8.360 nan 0.000 0.470 15 G N 0.722 109.533 108.800 0.018 0.000 2.420 15 G HA2 0.398 4.359 3.960 0.002 0.000 0.284 15 G HA3 0.398 4.359 3.960 0.002 0.000 0.284 15 G C -0.319 174.592 174.900 0.019 0.000 1.177 15 G CA -0.143 44.971 45.100 0.022 0.000 0.841 15 G HN 0.031 nan 8.290 nan 0.000 0.527 16 T N 1.450 116.016 114.554 0.019 0.000 2.929 16 T HA 0.322 4.673 4.350 0.002 0.000 0.284 16 T C 0.136 174.836 174.700 -0.000 0.000 1.014 16 T CA -0.391 61.714 62.100 0.009 0.000 1.051 16 T CB 1.541 70.413 68.868 0.006 0.000 1.028 16 T HN 0.472 nan 8.240 nan 0.000 0.485 17 Q N 1.922 121.720 119.800 -0.003 0.000 2.296 17 Q HA 0.303 4.644 4.340 0.002 0.000 0.262 17 Q C -0.403 175.585 176.000 -0.021 0.000 0.981 17 Q CA 0.252 56.049 55.803 -0.010 0.000 0.905 17 Q CB 0.824 29.559 28.738 -0.004 0.000 1.186 17 Q HN 0.363 nan 8.270 nan 0.000 0.399 18 K N 2.384 122.762 120.400 -0.036 0.000 2.422 18 K HA 0.350 4.672 4.320 0.002 0.000 0.251 18 K C -0.998 175.573 176.600 -0.049 0.000 0.933 18 K CA -0.766 55.493 56.287 -0.047 0.000 0.798 18 K CB 1.736 34.195 32.500 -0.069 0.000 1.238 18 K HN 0.503 nan 8.250 nan 0.000 0.428 19 N N 1.402 120.082 118.700 -0.034 0.000 2.493 19 N HA 0.176 4.917 4.740 0.002 0.000 0.275 19 N C -1.115 174.378 175.510 -0.028 0.000 1.186 19 N CA -0.183 52.856 53.050 -0.018 0.000 0.978 19 N CB 0.780 39.264 38.487 -0.005 0.000 1.184 19 N HN 0.559 nan 8.380 nan 0.000 0.487 20 D N -1.152 119.247 120.400 -0.001 0.000 2.610 20 D HA 0.169 4.810 4.640 0.002 0.000 0.271 20 D C 0.410 176.741 176.300 0.052 0.000 1.174 20 D CA -0.692 53.311 54.000 0.005 0.000 0.949 20 D CB 1.073 41.855 40.800 -0.029 0.000 1.430 20 D HN 0.413 nan 8.370 nan 0.000 0.467 21 R N -0.378 120.163 120.500 0.068 0.000 2.113 21 R HA -0.211 4.130 4.340 0.002 0.000 0.244 21 R C 1.862 178.223 176.300 0.102 0.000 1.142 21 R CA 2.993 59.147 56.100 0.089 0.000 0.953 21 R CB -0.877 29.492 30.300 0.115 0.000 0.860 21 R HN 0.696 nan 8.270 nan 0.000 0.438 22 T N -3.296 111.339 114.554 0.135 0.000 3.007 22 T HA 0.063 4.414 4.350 0.002 0.000 0.270 22 T C 1.407 176.155 174.700 0.080 0.000 1.107 22 T CA 1.007 63.176 62.100 0.116 0.000 1.118 22 T CB -0.126 68.819 68.868 0.128 0.000 0.889 22 T HN 0.563 nan 8.240 nan 0.000 0.506 23 G N 0.183 109.032 108.800 0.082 0.000 2.136 23 G HA2 -0.290 3.672 3.960 0.002 0.000 0.242 23 G HA3 -0.290 3.672 3.960 0.002 0.000 0.242 23 G C 0.722 175.657 174.900 0.059 0.000 0.989 23 G CA 0.636 45.770 45.100 0.057 0.000 0.682 23 G HN 0.575 nan 8.290 nan 0.000 0.522 24 T N -0.358 114.255 114.554 0.097 0.000 2.866 24 T HA 0.470 4.821 4.350 0.002 0.000 0.250 24 T C 1.503 176.266 174.700 0.104 0.000 1.033 24 T CA 1.647 63.810 62.100 0.105 0.000 1.145 24 T CB 0.072 69.034 68.868 0.156 0.000 0.866 24 T HN 2.165 nan 8.240 nan 0.000 0.434 25 G N 1.347 110.215 108.800 0.114 0.000 2.885 25 G HA2 0.274 4.235 3.960 0.002 0.000 0.685 25 G HA3 0.274 4.235 3.960 0.002 0.000 0.685 25 G C -0.380 174.522 174.900 0.003 0.000 1.216 25 G CA -0.589 44.535 45.100 0.040 0.000 0.790 25 G HN 0.720 nan 8.290 nan 0.000 0.631 26 T N -0.812 113.690 114.554 -0.086 0.000 2.883 26 T HA 0.795 5.146 4.350 0.002 0.000 0.296 26 T C -0.395 174.261 174.700 -0.074 0.000 1.117 26 T CA -0.986 61.019 62.100 -0.159 0.000 1.006 26 T CB 2.281 70.933 68.868 -0.361 0.000 1.191 26 T HN 1.035 nan 8.240 nan 0.000 0.508 27 L N 1.965 123.164 121.223 -0.040 0.000 2.296 27 L HA 0.703 5.045 4.340 0.002 0.000 0.286 27 L C -0.220 176.660 176.870 0.017 0.000 1.023 27 L CA -0.516 54.322 54.840 -0.004 0.000 0.812 27 L CB 1.624 43.688 42.059 0.010 0.000 1.223 27 L HN 0.953 nan 8.230 nan 0.000 0.421 28 S N 4.963 120.677 115.700 0.024 0.000 2.549 28 S HA 0.752 5.223 4.470 0.002 0.000 0.280 28 S C -0.799 173.847 174.600 0.076 0.000 1.109 28 S CA -0.673 57.566 58.200 0.064 0.000 0.905 28 S CB 1.611 64.840 63.200 0.048 0.000 1.081 28 S HN 0.511 nan 8.310 nan 0.000 0.477 29 I N 0.422 121.058 120.570 0.111 0.000 2.892 29 I HA 0.800 4.971 4.170 0.002 0.000 0.306 29 I C -1.611 174.644 176.117 0.231 0.000 1.078 29 I CA -1.094 60.284 61.300 0.130 0.000 1.032 29 I CB 1.929 39.976 38.000 0.077 0.000 1.229 29 I HN 0.586 nan 8.210 nan 0.000 0.435 30 F N 2.952 122.925 119.950 0.038 0.000 2.477 30 F HA 0.769 5.297 4.527 0.002 0.000 0.335 30 F C 0.257 176.078 175.800 0.034 0.000 1.130 30 F CA -0.274 57.746 58.000 0.034 0.000 0.948 30 F CB 1.282 40.295 39.000 0.022 0.000 1.154 30 F HN 0.974 nan 8.300 nan 0.000 0.439 31 G N 4.094 112.611 108.800 -0.471 0.000 3.399 31 G HA2 0.127 4.088 3.960 0.002 0.000 0.685 31 G HA3 0.127 4.088 3.960 0.002 0.000 0.685 31 G C -1.654 173.187 174.900 -0.099 0.000 0.952 31 G CA -0.166 44.674 45.100 -0.434 0.000 0.793 31 G HN 1.403 nan 8.290 nan 0.000 0.492 32 H N 0.699 119.639 119.070 -0.217 0.000 3.068 32 H HA 0.761 5.318 4.556 0.002 0.000 0.342 32 H C -0.831 174.430 175.328 -0.112 0.000 1.284 32 H CA -0.246 55.756 56.048 -0.077 0.000 1.181 32 H CB 1.926 31.740 29.762 0.085 0.000 1.898 32 H HN 0.807 nan 8.280 nan 0.000 0.540 33 Q N 3.931 123.360 119.800 -0.618 0.000 2.309 33 Q HA 0.566 4.907 4.340 0.002 0.000 0.273 33 Q C -1.706 174.067 176.000 -0.377 0.000 1.040 33 Q CA -1.003 54.586 55.803 -0.356 0.000 0.834 33 Q CB 1.976 30.532 28.738 -0.303 0.000 1.345 33 Q HN 0.736 nan 8.270 nan 0.000 0.414 34 M N 1.196 120.715 119.600 -0.134 0.000 2.470 34 M HA 0.628 5.110 4.480 0.002 0.000 0.285 34 M C -1.648 174.441 176.300 -0.352 0.000 1.213 34 M CA -0.976 54.186 55.300 -0.230 0.000 0.901 34 M CB 2.711 35.218 32.600 -0.156 0.000 1.718 34 M HN 0.534 nan 8.290 nan 0.000 0.469 35 R N 1.710 121.931 120.500 -0.466 0.000 2.637 35 R HA 0.778 5.120 4.340 0.002 0.000 0.291 35 R C -2.160 173.812 176.300 -0.548 0.000 0.963 35 R CA -0.416 55.453 56.100 -0.385 0.000 0.901 35 R CB 1.572 31.748 30.300 -0.207 0.000 1.160 35 R HN 0.772 nan 8.270 nan 0.000 0.457 36 F N 2.640 122.608 119.950 0.031 0.000 2.460 36 F HA 0.278 4.807 4.527 0.002 0.000 0.341 36 F C 0.260 176.108 175.800 0.079 0.000 1.130 36 F CA -0.995 57.048 58.000 0.072 0.000 0.962 36 F CB 1.534 40.614 39.000 0.133 0.000 1.171 36 F HN 0.386 nan 8.300 nan 0.000 0.436 37 N N 3.766 122.582 118.700 0.195 0.000 2.415 37 N HA 0.079 4.820 4.740 0.002 0.000 0.250 37 N C 0.751 176.357 175.510 0.161 0.000 1.127 37 N CA -0.115 53.022 53.050 0.144 0.000 0.945 37 N CB 0.678 39.220 38.487 0.091 0.000 1.196 37 N HN 0.520 nan 8.380 nan 0.000 0.499 38 L N 2.741 124.061 121.223 0.161 0.000 2.349 38 L HA -0.104 4.237 4.340 0.002 0.000 0.220 38 L C 2.088 179.047 176.870 0.148 0.000 1.130 38 L CA 1.309 56.241 54.840 0.153 0.000 0.791 38 L CB -0.680 41.443 42.059 0.107 0.000 0.918 38 L HN 0.636 nan 8.230 nan 0.000 0.444 39 Q N -0.805 119.063 119.800 0.112 0.000 2.297 39 Q HA -0.126 4.216 4.340 0.002 0.000 0.204 39 Q C 1.233 177.296 176.000 0.105 0.000 0.962 39 Q CA 0.832 56.696 55.803 0.101 0.000 0.879 39 Q CB 0.004 28.787 28.738 0.075 0.000 0.947 39 Q HN 0.544 nan 8.270 nan 0.000 0.462 40 D N 0.067 120.532 120.400 0.108 0.000 2.277 40 D HA 0.089 4.730 4.640 0.002 0.000 0.208 40 D C 0.881 177.246 176.300 0.109 0.000 0.962 40 D CA 0.934 54.994 54.000 0.100 0.000 0.865 40 D CB 0.564 41.423 40.800 0.098 0.000 0.939 40 D HN 0.268 nan 8.370 nan 0.000 0.510 41 G N -0.302 108.577 108.800 0.132 0.000 2.353 41 G HA2 0.081 4.042 3.960 0.002 0.000 0.308 41 G HA3 0.081 4.042 3.960 0.002 0.000 0.308 41 G C -1.665 173.327 174.900 0.154 0.000 1.418 41 G CA -1.132 44.053 45.100 0.142 0.000 0.966 41 G HN -0.002 nan 8.290 nan 0.000 0.638 42 F N 3.168 123.116 119.950 -0.003 0.000 2.472 42 F HA 0.525 5.053 4.527 0.002 0.000 0.364 42 F C -1.248 174.489 175.800 -0.106 0.000 1.090 42 F CA -2.131 55.825 58.000 -0.074 0.000 1.188 42 F CB 1.395 40.285 39.000 -0.183 0.000 1.105 42 F HN 0.169 nan 8.300 nan 0.000 0.536 43 P HA 0.029 nan 4.420 nan 0.000 0.235 43 P C -0.849 176.100 177.300 -0.584 0.000 1.765 43 P CA 0.079 62.849 63.100 -0.549 0.000 1.034 43 P CB 0.102 31.388 31.700 -0.690 0.000 1.984 44 L N 3.250 124.277 121.223 -0.326 0.000 2.287 44 L HA 0.246 4.587 4.340 0.002 0.000 0.287 44 L C -0.052 176.740 176.870 -0.130 0.000 1.022 44 L CA -0.785 53.901 54.840 -0.257 0.000 0.814 44 L CB 1.661 43.571 42.059 -0.249 0.000 1.217 44 L HN -0.133 nan 8.230 nan 0.000 0.420 45 V N 4.515 124.327 119.914 -0.171 0.000 2.681 45 V HA -0.026 4.096 4.120 0.002 0.000 0.306 45 V C 1.494 177.662 176.094 0.123 0.000 1.077 45 V CA 1.313 63.551 62.300 -0.105 0.000 1.224 45 V CB 0.588 32.233 31.823 -0.298 0.000 0.879 45 V HN 1.022 nan 8.190 nan 0.000 0.494 46 T N -0.814 113.830 114.554 0.149 0.000 2.990 46 T HA -0.050 4.301 4.350 0.002 0.000 0.250 46 T C 1.429 176.246 174.700 0.195 0.000 1.041 46 T CA 0.487 62.710 62.100 0.205 0.000 1.010 46 T CB -0.075 68.913 68.868 0.200 0.000 1.003 46 T HN 0.759 nan 8.240 nan 0.000 0.499 47 T N 0.581 115.206 114.554 0.118 0.000 3.163 47 T HA 0.172 4.523 4.350 0.002 0.000 0.260 47 T C 0.388 175.110 174.700 0.036 0.000 1.156 47 T CA 0.012 62.119 62.100 0.011 0.000 1.072 47 T CB -0.695 68.144 68.868 -0.048 0.000 0.937 47 T HN 0.839 nan 8.240 nan 0.000 0.528 48 K N -0.232 120.211 120.400 0.072 0.000 2.578 48 K HA 0.386 4.707 4.320 0.002 0.000 0.269 48 K C -1.196 175.445 176.600 0.069 0.000 0.941 48 K CA -1.138 55.185 56.287 0.060 0.000 0.847 48 K CB 1.449 33.951 32.500 0.004 0.000 1.397 48 K HN -0.016 nan 8.250 nan 0.000 0.422 49 R N 2.385 122.921 120.500 0.061 0.000 2.401 49 R HA 0.207 4.548 4.340 0.002 0.000 0.299 49 R C -1.079 175.310 176.300 0.148 0.000 1.064 49 R CA -0.189 55.961 56.100 0.085 0.000 1.000 49 R CB 0.278 30.598 30.300 0.032 0.000 0.973 49 R HN 0.680 nan 8.270 nan 0.000 0.438 50 C N 3.576 123.031 119.300 0.259 0.000 2.366 50 C HA 0.245 4.707 4.460 0.002 0.000 0.345 50 C C 0.211 175.338 174.990 0.228 0.000 1.209 50 C CA -0.542 58.593 59.018 0.195 0.000 2.050 50 C CB 0.953 28.740 27.740 0.078 0.000 2.359 50 C HN 0.821 nan 8.230 nan 0.000 0.527 51 H N 2.697 121.817 119.070 0.083 0.000 2.914 51 H HA 0.140 4.697 4.556 0.002 0.000 0.264 51 H C 0.908 176.184 175.328 -0.088 0.000 1.433 51 H CA -0.503 55.575 56.048 0.052 0.000 1.342 51 H CB 0.411 30.249 29.762 0.126 0.000 1.582 51 H HN 0.666 nan 8.280 nan 0.000 0.525 52 L N 4.313 125.498 121.223 -0.063 0.000 2.187 52 L HA -0.166 4.175 4.340 0.002 0.000 0.213 52 L C 2.285 179.022 176.870 -0.221 0.000 1.100 52 L CA 1.410 56.119 54.840 -0.219 0.000 0.765 52 L CB -0.269 41.675 42.059 -0.191 0.000 0.904 52 L HN 0.575 nan 8.230 nan 0.000 0.437 53 R N -1.410 118.973 120.500 -0.195 0.000 2.091 53 R HA -0.150 4.192 4.340 0.002 0.000 0.238 53 R C 2.215 178.350 176.300 -0.276 0.000 1.136 53 R CA 1.652 57.647 56.100 -0.174 0.000 0.959 53 R CB -0.550 29.611 30.300 -0.232 0.000 0.856 53 R HN 0.372 nan 8.270 nan 0.000 0.437 54 S N 0.736 116.130 115.700 -0.510 0.000 2.387 54 S HA -0.026 4.445 4.470 0.002 0.000 0.226 54 S C 1.986 176.458 174.600 -0.213 0.000 1.026 54 S CA 0.852 58.903 58.200 -0.248 0.000 0.972 54 S CB -0.104 63.055 63.200 -0.069 0.000 0.814 54 S HN 0.203 nan 8.310 nan 0.000 0.477 55 I N 1.466 121.754 120.570 -0.470 0.000 2.202 55 I HA -0.169 4.002 4.170 0.002 0.000 0.242 55 I C 2.078 178.017 176.117 -0.296 0.000 1.091 55 I CA 1.226 62.223 61.300 -0.505 0.000 1.368 55 I CB -0.421 37.185 38.000 -0.655 0.000 1.058 55 I HN 0.232 nan 8.210 nan 0.000 0.410 56 I N -0.041 120.366 120.570 -0.272 0.000 2.142 56 I HA -0.321 3.850 4.170 0.002 0.000 0.240 56 I C 2.665 178.704 176.117 -0.130 0.000 1.078 56 I CA 1.390 62.534 61.300 -0.259 0.000 1.343 56 I CB -0.755 37.123 38.000 -0.203 0.000 1.046 56 I HN 0.309 nan 8.210 nan 0.000 0.405 57 H N 0.404 119.481 119.070 0.011 0.000 2.387 57 H HA -0.185 4.373 4.556 0.002 0.000 0.299 57 H C 2.115 177.513 175.328 0.116 0.000 1.090 57 H CA 1.557 57.670 56.048 0.107 0.000 1.332 57 H CB -0.149 29.592 29.762 -0.036 0.000 1.386 57 H HN 0.463 nan 8.280 nan 0.000 0.516 58 E N 0.384 120.618 120.200 0.058 0.000 2.072 58 E HA -0.136 4.215 4.350 0.002 0.000 0.191 58 E C 2.210 178.611 176.600 -0.332 0.000 0.985 58 E CA 0.474 56.811 56.400 -0.105 0.000 0.801 58 E CB 0.027 29.649 29.700 -0.130 0.000 0.750 58 E HN 0.167 nan 8.360 nan 0.000 0.452 59 L N 0.992 122.096 121.223 -0.198 0.000 2.027 59 L HA -0.142 4.199 4.340 0.002 0.000 0.206 59 L C 2.192 179.117 176.870 0.091 0.000 1.074 59 L CA 1.486 56.287 54.840 -0.065 0.000 0.745 59 L CB -0.388 41.631 42.059 -0.065 0.000 0.898 59 L HN 0.201 nan 8.230 nan 0.000 0.433 60 L N -2.194 119.098 121.223 0.115 0.000 2.131 60 L HA -0.228 4.114 4.340 0.002 0.000 0.210 60 L C 2.373 179.311 176.870 0.113 0.000 1.092 60 L CA 1.428 56.372 54.840 0.174 0.000 0.759 60 L CB -0.852 41.352 42.059 0.243 0.000 0.903 60 L HN 0.502 nan 8.230 nan 0.000 0.435 61 W N 0.681 121.881 121.300 -0.167 0.000 2.381 61 W HA -0.187 4.473 4.660 0.001 0.000 0.301 61 W C 2.246 178.724 176.519 -0.069 0.000 1.205 61 W CA 1.097 58.276 57.345 -0.276 0.000 1.285 61 W CB -0.274 29.085 29.460 -0.170 0.000 1.133 61 W HN -0.031 nan 8.180 nan 0.000 0.521 62 F N 0.563 120.476 119.950 -0.061 0.000 2.102 62 F HA -0.167 4.361 4.527 0.001 0.000 0.298 62 F C 2.286 178.019 175.800 -0.112 0.000 1.105 62 F CA 1.381 59.168 58.000 -0.354 0.000 1.239 62 F CB -1.492 37.211 39.000 -0.495 0.000 0.991 62 F HN -0.164 nan 8.300 nan 0.000 0.474 63 L N -0.656 120.781 121.223 0.358 0.000 2.265 63 L HA -0.214 4.128 4.340 0.002 0.000 0.215 63 L C 2.176 179.236 176.870 0.316 0.000 1.117 63 L CA 1.035 56.156 54.840 0.468 0.000 0.782 63 L CB -0.677 41.674 42.059 0.486 0.000 0.914 63 L HN 0.225 nan 8.230 nan 0.000 0.441 64 Q N -0.254 119.613 119.800 0.111 0.000 2.311 64 Q HA 0.011 4.352 4.340 0.002 0.000 0.203 64 Q C 1.485 177.431 176.000 -0.091 0.000 0.954 64 Q CA 0.725 56.519 55.803 -0.014 0.000 0.885 64 Q CB 0.201 28.883 28.738 -0.093 0.000 0.963 64 Q HN 0.595 nan 8.270 nan 0.000 0.471 65 G N 1.469 110.204 108.800 -0.107 0.000 2.132 65 G HA2 -0.216 3.745 3.960 0.002 0.000 0.234 65 G HA3 -0.216 3.745 3.960 0.002 0.000 0.234 65 G C -0.420 174.329 174.900 -0.252 0.000 0.989 65 G CA 0.133 45.148 45.100 -0.141 0.000 0.676 65 G HN 0.306 nan 8.290 nan 0.000 0.522 66 D N 0.360 120.521 120.400 -0.398 0.000 2.255 66 D HA 0.601 5.243 4.640 0.002 0.000 0.249 66 D C 1.543 177.384 176.300 -0.765 0.000 1.078 66 D CA 0.704 54.426 54.000 -0.462 0.000 0.896 66 D CB 1.091 41.668 40.800 -0.371 0.000 1.194 66 D HN 0.342 nan 8.370 nan 0.000 0.429 67 T N -0.325 114.011 114.554 -0.363 0.000 3.209 67 T HA 0.175 4.526 4.350 0.002 0.000 0.295 67 T C 0.326 175.088 174.700 0.104 0.000 0.977 67 T CA -0.701 61.234 62.100 -0.275 0.000 0.922 67 T CB -0.147 68.581 68.868 -0.234 0.000 1.152 67 T HN 0.273 nan 8.240 nan 0.000 0.527 68 N N 1.852 120.706 118.700 0.257 0.000 2.399 68 N HA 0.319 5.060 4.740 0.002 0.000 0.295 68 N C 1.037 176.770 175.510 0.372 0.000 1.048 68 N CA -0.585 52.615 53.050 0.249 0.000 0.886 68 N CB 1.900 40.475 38.487 0.146 0.000 1.185 68 N HN 0.415 nan 8.380 nan 0.000 0.487 69 I N 0.884 121.524 120.570 0.117 0.000 3.444 69 I HA 0.076 4.248 4.170 0.002 0.000 0.287 69 I C 1.679 177.657 176.117 -0.232 0.000 1.302 69 I CA 0.235 61.437 61.300 -0.164 0.000 1.368 69 I CB -0.165 37.646 38.000 -0.315 0.000 1.048 69 I HN 0.373 nan 8.210 nan 0.000 0.487 70 A N 2.000 124.798 122.820 -0.036 0.000 1.873 70 A HA -0.307 4.014 4.320 0.002 0.000 0.218 70 A C 2.314 179.921 177.584 0.039 0.000 1.193 70 A CA 2.197 54.246 52.037 0.021 0.000 0.629 70 A CB -1.276 17.775 19.000 0.086 0.000 0.826 70 A HN 0.694 nan 8.150 nan 0.000 0.447 71 Y N 0.571 120.863 120.300 -0.013 0.000 2.128 71 Y HA -0.213 4.337 4.550 0.001 0.000 0.284 71 Y C 1.978 177.776 175.900 -0.170 0.000 1.154 71 Y CA 2.042 60.126 58.100 -0.028 0.000 1.149 71 Y CB -0.333 38.198 38.460 0.118 0.000 0.976 71 Y HN 0.231 nan 8.280 nan 0.000 0.505 72 L N -0.873 120.164 121.223 -0.310 0.000 2.046 72 L HA -0.273 4.069 4.340 0.002 0.000 0.208 72 L C 2.463 179.191 176.870 -0.237 0.000 1.077 72 L CA 1.782 56.375 54.840 -0.411 0.000 0.747 72 L CB -0.839 40.932 42.059 -0.480 0.000 0.896 72 L HN 0.389 nan 8.230 nan 0.000 0.432 73 H N 0.062 118.988 119.070 -0.240 0.000 2.353 73 H HA -0.164 4.393 4.556 0.001 0.000 0.300 73 H C 2.070 177.274 175.328 -0.207 0.000 1.090 73 H CA 1.296 57.239 56.048 -0.174 0.000 1.327 73 H CB 0.237 29.942 29.762 -0.095 0.000 1.383 73 H HN 0.496 nan 8.280 nan 0.000 0.508 74 E N 0.700 120.832 120.200 -0.112 0.000 2.478 74 E HA -0.106 4.245 4.350 0.002 0.000 0.198 74 E C 0.487 176.912 176.600 -0.293 0.000 1.046 74 E CA 0.852 57.150 56.400 -0.171 0.000 0.870 74 E CB -0.116 29.504 29.700 -0.133 0.000 0.818 74 E HN 0.488 nan 8.360 nan 0.000 0.527 75 N N 0.865 119.301 118.700 -0.440 0.000 2.235 75 N HA 0.100 4.841 4.740 0.002 0.000 0.231 75 N C -0.792 174.464 175.510 -0.424 0.000 1.177 75 N CA -0.243 52.447 53.050 -0.599 0.000 0.874 75 N CB 0.565 38.324 38.487 -1.212 0.000 1.097 75 N HN 0.054 nan 8.380 nan 0.000 0.518 76 N N 0.084 118.632 118.700 -0.254 0.000 2.721 76 N HA -0.148 4.593 4.740 0.002 0.000 0.249 76 N C -1.179 174.276 175.510 -0.091 0.000 1.072 76 N CA 0.554 53.515 53.050 -0.148 0.000 0.710 76 N CB -1.200 37.220 38.487 -0.112 0.000 0.993 76 N HN 0.030 nan 8.380 nan 0.000 0.547 77 V N 0.943 120.796 119.914 -0.102 0.000 2.384 77 V HA 0.365 4.486 4.120 0.002 0.000 0.287 77 V C 1.285 177.415 176.094 0.060 0.000 1.020 77 V CA -0.004 62.275 62.300 -0.036 0.000 0.850 77 V CB 1.717 33.476 31.823 -0.106 0.000 0.987 77 V HN 0.406 nan 8.190 nan 0.000 0.436 78 T N 0.459 115.068 114.554 0.092 0.000 3.132 78 T HA 0.168 4.519 4.350 0.002 0.000 0.274 78 T C 1.361 176.137 174.700 0.127 0.000 1.011 78 T CA 0.218 62.401 62.100 0.138 0.000 0.899 78 T CB -0.303 68.620 68.868 0.092 0.000 1.089 78 T HN 0.601 nan 8.240 nan 0.000 0.543 79 I N -3.271 117.352 120.570 0.088 0.000 2.700 79 I HA 0.143 4.315 4.170 0.002 0.000 0.261 79 I C 1.436 177.579 176.117 0.042 0.000 1.219 79 I CA 0.844 62.143 61.300 -0.001 0.000 1.463 79 I CB -0.454 37.469 38.000 -0.128 0.000 1.092 79 I HN 0.206 nan 8.210 nan 0.000 0.452 80 W N 1.299 122.716 121.300 0.196 0.000 3.127 80 W HA 0.184 4.845 4.660 0.002 0.000 0.344 80 W C 1.483 178.204 176.519 0.337 0.000 1.151 80 W CA -0.484 57.064 57.345 0.338 0.000 1.765 80 W CB 0.210 29.767 29.460 0.161 0.000 1.085 80 W HN 0.032 nan 8.180 nan 0.000 0.596 81 D N 0.851 121.471 120.400 0.367 0.000 2.149 81 D HA -0.203 4.438 4.640 0.002 0.000 0.198 81 D C 1.543 177.894 176.300 0.084 0.000 0.990 81 D CA 1.512 55.640 54.000 0.214 0.000 0.839 81 D CB -0.155 40.748 40.800 0.171 0.000 0.948 81 D HN 0.159 nan 8.370 nan 0.000 0.460 82 E N -0.734 119.379 120.200 -0.146 0.000 2.268 82 E HA -0.101 4.250 4.350 0.002 0.000 0.195 82 E C 1.479 177.740 176.600 -0.565 0.000 0.995 82 E CA 0.575 56.631 56.400 -0.574 0.000 0.836 82 E CB -0.148 28.832 29.700 -1.201 0.000 0.763 82 E HN 0.529 nan 8.360 nan 0.000 0.491 83 W N -0.036 121.387 121.300 0.205 0.000 3.103 83 W HA 0.489 5.150 4.660 0.002 0.000 0.325 83 W C 0.486 177.114 176.519 0.182 0.000 1.170 83 W CA -0.297 57.182 57.345 0.223 0.000 1.712 83 W CB 0.038 29.709 29.460 0.353 0.000 1.068 83 W HN -0.081 nan 8.180 nan 0.000 0.592 84 A N 2.210 125.226 122.820 0.327 0.000 2.351 84 A HA 0.262 4.584 4.320 0.002 0.000 0.257 84 A C 0.317 177.976 177.584 0.124 0.000 1.087 84 A CA -0.107 52.055 52.037 0.208 0.000 0.798 84 A CB 0.307 19.407 19.000 0.168 0.000 1.033 84 A HN 0.152 nan 8.150 nan 0.000 0.488 85 D N 0.636 121.093 120.400 0.095 0.000 2.440 85 D HA 0.188 4.829 4.640 0.002 0.000 0.269 85 D C 0.560 176.891 176.300 0.052 0.000 1.249 85 D CA -0.122 53.916 54.000 0.065 0.000 1.055 85 D CB -0.073 40.759 40.800 0.053 0.000 1.104 85 D HN 0.449 nan 8.370 nan 0.000 0.561 86 E N -0.882 119.342 120.200 0.040 0.000 2.160 86 E HA -0.160 4.191 4.350 0.002 0.000 0.195 86 E C 1.090 177.713 176.600 0.038 0.000 0.991 86 E CA 1.514 57.935 56.400 0.035 0.000 0.810 86 E CB -0.560 29.156 29.700 0.027 0.000 0.742 86 E HN 0.528 nan 8.360 nan 0.000 0.466 87 N N -0.868 117.854 118.700 0.037 0.000 2.336 87 N HA 0.186 4.927 4.740 0.002 0.000 0.189 87 N C 0.705 176.239 175.510 0.039 0.000 1.113 87 N CA 0.396 53.467 53.050 0.036 0.000 0.858 87 N CB 1.069 39.574 38.487 0.029 0.000 0.970 87 N HN 0.241 nan 8.380 nan 0.000 0.471 88 G N 0.416 109.242 108.800 0.043 0.000 2.179 88 G HA2 -0.244 3.717 3.960 0.002 0.000 0.260 88 G HA3 -0.244 3.717 3.960 0.002 0.000 0.260 88 G C -0.619 174.316 174.900 0.058 0.000 0.977 88 G CA -0.180 44.941 45.100 0.035 0.000 0.641 88 G HN 0.282 nan 8.290 nan 0.000 0.533 89 D N -0.254 120.180 120.400 0.058 0.000 2.345 89 D HA 0.471 5.113 4.640 0.002 0.000 0.247 89 D C 1.412 177.752 176.300 0.067 0.000 1.108 89 D CA -0.115 53.918 54.000 0.054 0.000 0.894 89 D CB 1.377 42.195 40.800 0.029 0.000 1.203 89 D HN 0.162 nan 8.370 nan 0.000 0.430 90 L N 0.958 122.208 121.223 0.046 0.000 2.766 90 L HA 0.248 4.589 4.340 0.002 0.000 0.242 90 L C 1.171 178.025 176.870 -0.028 0.000 1.136 90 L CA 0.049 54.910 54.840 0.035 0.000 0.933 90 L CB 0.173 42.222 42.059 -0.018 0.000 1.241 90 L HN 0.656 nan 8.230 nan 0.000 0.522 91 G N 1.355 110.128 108.800 -0.046 0.000 2.728 91 G HA2 -0.177 3.785 3.960 0.002 0.000 0.294 91 G HA3 -0.177 3.785 3.960 0.002 0.000 0.294 91 G C -2.565 172.254 174.900 -0.135 0.000 1.342 91 G CA -0.612 44.441 45.100 -0.079 0.000 0.866 91 G HN -0.018 nan 8.290 nan 0.000 0.534 92 P HA 0.311 nan 4.420 nan 0.000 0.231 92 P C 0.985 178.131 177.300 -0.256 0.000 1.756 92 P CA 0.614 63.600 63.100 -0.190 0.000 0.990 92 P CB -0.414 31.179 31.700 -0.178 0.000 1.973 93 V N -1.088 118.647 119.914 -0.299 0.000 3.709 93 V HA 0.119 4.240 4.120 0.002 0.000 0.276 93 V C 1.589 177.417 176.094 -0.443 0.000 0.967 93 V CA -0.315 61.725 62.300 -0.433 0.000 0.944 93 V CB -1.017 30.528 31.823 -0.462 0.000 1.243 93 V HN 0.088 nan 8.190 nan 0.000 0.413 94 Y N 1.381 121.423 120.300 -0.430 0.000 2.012 94 Y HA -0.300 4.252 4.550 0.002 0.000 0.243 94 Y C 2.780 178.160 175.900 -0.866 0.000 1.237 94 Y CA 2.912 60.560 58.100 -0.755 0.000 1.057 94 Y CB -1.844 35.818 38.460 -1.329 0.000 0.866 94 Y HN 0.772 nan 8.280 nan 0.000 0.511 95 G N -0.618 107.820 108.800 -0.605 0.000 2.529 95 G HA2 -0.409 3.552 3.960 0.002 0.000 0.219 95 G HA3 -0.409 3.552 3.960 0.002 0.000 0.219 95 G C 1.614 176.397 174.900 -0.194 0.000 1.177 95 G CA 1.706 46.546 45.100 -0.433 0.000 0.773 95 G HN 0.416 nan 8.290 nan 0.000 0.573 96 K N 0.041 120.323 120.400 -0.197 0.000 2.057 96 K HA -0.064 4.257 4.320 0.002 0.000 0.206 96 K C 2.562 179.184 176.600 0.038 0.000 1.050 96 K CA 1.425 57.659 56.287 -0.089 0.000 0.935 96 K CB -0.248 32.174 32.500 -0.130 0.000 0.715 96 K HN 0.225 nan 8.250 nan 0.000 0.439 97 Q N -0.545 119.286 119.800 0.052 0.000 2.119 97 Q HA -0.130 4.211 4.340 0.002 0.000 0.201 97 Q C 1.957 178.248 176.000 0.484 0.000 0.972 97 Q CA 1.304 57.257 55.803 0.251 0.000 0.847 97 Q CB -0.442 28.443 28.738 0.245 0.000 0.903 97 Q HN 0.436 nan 8.270 nan 0.000 0.433 98 W N 1.319 122.713 121.300 0.158 0.000 2.355 98 W HA -0.079 4.583 4.660 0.003 0.000 0.309 98 W C 2.086 178.697 176.519 0.153 0.000 1.206 98 W CA 0.744 58.195 57.345 0.176 0.000 1.284 98 W CB -0.291 29.283 29.460 0.190 0.000 1.145 98 W HN 0.126 nan 8.180 nan 0.000 0.502 99 R N -0.850 119.861 120.500 0.352 0.000 2.265 99 R HA 0.318 4.659 4.340 0.002 0.000 0.194 99 R C 0.383 176.773 176.300 0.150 0.000 0.931 99 R CA 0.878 57.097 56.100 0.198 0.000 1.032 99 R CB -0.254 30.098 30.300 0.087 0.000 0.980 99 R HN 0.024 nan 8.270 nan 0.000 0.497 100 A N 0.410 123.346 122.820 0.194 0.000 3.464 100 A HA 0.110 4.431 4.320 0.002 0.000 0.243 100 A C -1.179 176.615 177.584 0.349 0.000 1.100 100 A CA -0.693 51.485 52.037 0.236 0.000 0.957 100 A CB -0.152 18.907 19.000 0.098 0.000 1.340 100 A HN 0.308 nan 8.150 nan 0.000 0.645 101 W N 4.042 125.418 121.300 0.126 0.000 2.381 101 W HA 0.281 4.944 4.660 0.004 0.000 0.321 101 W C -2.852 173.668 176.519 0.003 0.000 1.407 101 W CA -1.512 55.875 57.345 0.069 0.000 1.274 101 W CB 0.804 30.293 29.460 0.048 0.000 1.310 101 W HN 0.344 nan 8.180 nan 0.000 0.551 102 P HA 0.050 nan 4.420 nan 0.000 0.282 102 P C 0.035 177.288 177.300 -0.078 0.000 1.262 102 P CA 0.190 63.122 63.100 -0.280 0.000 0.773 102 P CB 1.221 32.747 31.700 -0.290 0.000 0.879 103 T N 1.051 115.567 114.554 -0.063 0.000 2.902 103 T HA 0.391 4.742 4.350 0.002 0.000 0.280 103 T C -1.735 172.948 174.700 -0.028 0.000 0.992 103 T CA -1.777 60.351 62.100 0.047 0.000 1.015 103 T CB 0.317 69.209 68.868 0.040 0.000 1.044 103 T HN 0.119 nan 8.240 nan 0.000 0.520 104 P HA 0.077 nan 4.420 nan 0.000 0.225 104 P C 0.401 177.693 177.300 -0.015 0.000 1.156 104 P CA 0.596 63.691 63.100 -0.009 0.000 0.787 104 P CB -0.117 31.590 31.700 0.012 0.000 0.802 105 D N -1.804 118.591 120.400 -0.010 0.000 2.370 105 D HA 0.237 4.878 4.640 0.002 0.000 0.230 105 D C 1.322 177.615 176.300 -0.012 0.000 1.143 105 D CA 0.169 54.165 54.000 -0.007 0.000 0.834 105 D CB -0.825 39.976 40.800 0.002 0.000 0.944 105 D HN 0.149 nan 8.370 nan 0.000 0.504 106 G N -0.159 108.620 108.800 -0.034 0.000 2.175 106 G HA2 -0.332 3.629 3.960 0.002 0.000 0.244 106 G HA3 -0.332 3.629 3.960 0.002 0.000 0.244 106 G C 0.482 175.363 174.900 -0.031 0.000 0.982 106 G CA -0.143 44.940 45.100 -0.028 0.000 0.641 106 G HN 0.449 nan 8.290 nan 0.000 0.527 107 R N -0.124 120.344 120.500 -0.053 0.000 2.541 107 R HA 0.721 5.062 4.340 0.002 0.000 0.263 107 R C -0.160 176.046 176.300 -0.157 0.000 1.112 107 R CA -0.466 55.626 56.100 -0.013 0.000 1.170 107 R CB 0.510 30.820 30.300 0.016 0.000 1.167 107 R HN 0.380 nan 8.270 nan 0.000 0.582 108 H N 0.298 119.407 119.070 0.065 0.000 2.877 108 H HA 0.325 4.882 4.556 0.002 0.000 0.347 108 H C -0.801 174.581 175.328 0.091 0.000 1.042 108 H CA -0.490 55.611 56.048 0.088 0.000 1.276 108 H CB 1.460 31.254 29.762 0.054 0.000 1.681 108 H HN 0.297 nan 8.280 nan 0.000 0.521 109 I N 2.505 123.205 120.570 0.217 0.000 2.336 109 I HA 0.015 4.186 4.170 0.002 0.000 0.292 109 I C 0.263 176.473 176.117 0.155 0.000 0.991 109 I CA -0.504 60.880 61.300 0.140 0.000 1.227 109 I CB 1.343 39.374 38.000 0.051 0.000 1.366 109 I HN 0.428 nan 8.210 nan 0.000 0.466 110 D N 6.287 126.754 120.400 0.111 0.000 2.441 110 D HA 0.113 4.754 4.640 0.002 0.000 0.221 110 D C 0.842 177.199 176.300 0.095 0.000 1.156 110 D CA 0.006 54.076 54.000 0.117 0.000 0.896 110 D CB 0.936 41.791 40.800 0.092 0.000 1.028 110 D HN 0.497 nan 8.370 nan 0.000 0.509 111 Q N 2.674 122.530 119.800 0.093 0.000 2.167 111 Q HA -0.098 4.243 4.340 0.002 0.000 0.202 111 Q C 1.656 177.661 176.000 0.008 0.000 0.970 111 Q CA 0.695 56.498 55.803 0.000 0.000 0.855 111 Q CB 0.475 29.175 28.738 -0.064 0.000 0.911 111 Q HN 0.590 nan 8.270 nan 0.000 0.438 112 I N 0.520 121.159 120.570 0.114 0.000 2.252 112 I HA -0.191 3.981 4.170 0.002 0.000 0.245 112 I C 2.091 178.288 176.117 0.133 0.000 1.102 112 I CA 1.466 62.852 61.300 0.143 0.000 1.385 112 I CB -1.372 36.837 38.000 0.348 0.000 1.064 112 I HN 0.180 nan 8.210 nan 0.000 0.414 113 T N 0.733 115.417 114.554 0.216 0.000 2.777 113 T HA -0.129 4.222 4.350 0.002 0.000 0.266 113 T C 1.933 176.669 174.700 0.059 0.000 1.040 113 T CA 2.041 64.244 62.100 0.172 0.000 1.141 113 T CB -0.505 68.489 68.868 0.211 0.000 0.868 113 T HN 0.551 nan 8.240 nan 0.000 0.444 114 T N 0.772 115.346 114.554 0.034 0.000 2.788 114 T HA -0.073 4.278 4.350 0.002 0.000 0.268 114 T C 2.031 176.708 174.700 -0.038 0.000 1.044 114 T CA 0.914 63.008 62.100 -0.009 0.000 1.139 114 T CB -0.944 67.908 68.868 -0.028 0.000 0.867 114 T HN 0.183 nan 8.240 nan 0.000 0.454 115 V N 1.031 120.913 119.914 -0.054 0.000 2.427 115 V HA -0.043 4.078 4.120 0.002 0.000 0.248 115 V C 2.673 178.688 176.094 -0.132 0.000 1.051 115 V CA 1.035 63.280 62.300 -0.092 0.000 1.048 115 V CB -0.673 31.091 31.823 -0.098 0.000 0.666 115 V HN 0.340 nan 8.190 nan 0.000 0.456 116 L N 0.408 121.566 121.223 -0.109 0.000 2.056 116 L HA -0.095 4.247 4.340 0.002 0.000 0.207 116 L C 2.231 179.052 176.870 -0.081 0.000 1.078 116 L CA 1.775 56.545 54.840 -0.117 0.000 0.749 116 L CB -1.550 40.457 42.059 -0.086 0.000 0.901 116 L HN 0.377 nan 8.230 nan 0.000 0.433 117 N N -0.662 118.009 118.700 -0.048 0.000 2.244 117 N HA -0.156 4.585 4.740 0.002 0.000 0.183 117 N C 1.802 177.285 175.510 -0.044 0.000 1.016 117 N CA 0.815 53.844 53.050 -0.035 0.000 0.866 117 N CB -0.062 38.416 38.487 -0.016 0.000 0.980 117 N HN 0.495 nan 8.380 nan 0.000 0.430 118 Q N 0.355 120.124 119.800 -0.053 0.000 2.079 118 Q HA 0.050 4.391 4.340 0.002 0.000 0.200 118 Q C 2.105 178.069 176.000 -0.060 0.000 0.974 118 Q CA 0.712 56.485 55.803 -0.050 0.000 0.840 118 Q CB -0.063 28.647 28.738 -0.046 0.000 0.898 118 Q HN 0.333 nan 8.270 nan 0.000 0.430 119 L N 0.493 121.664 121.223 -0.088 0.000 2.191 119 L HA -0.204 4.137 4.340 0.002 0.000 0.212 119 L C 2.084 178.908 176.870 -0.076 0.000 1.103 119 L CA 1.218 56.000 54.840 -0.098 0.000 0.769 119 L CB -0.183 41.779 42.059 -0.160 0.000 0.908 119 L HN 0.170 nan 8.230 nan 0.000 0.438 120 K N -0.605 119.756 120.400 -0.065 0.000 2.099 120 K HA 0.023 4.344 4.320 0.002 0.000 0.203 120 K C 1.617 178.193 176.600 -0.040 0.000 1.047 120 K CA 0.788 57.045 56.287 -0.050 0.000 0.963 120 K CB 0.083 32.557 32.500 -0.044 0.000 0.759 120 K HN 0.256 nan 8.250 nan 0.000 0.451 121 N N 0.426 119.104 118.700 -0.037 0.000 2.388 121 N HA -0.056 4.685 4.740 0.002 0.000 0.176 121 N C -0.223 175.268 175.510 -0.032 0.000 1.062 121 N CA 0.807 53.839 53.050 -0.030 0.000 0.895 121 N CB 0.584 39.056 38.487 -0.025 0.000 1.018 121 N HN 0.063 nan 8.380 nan 0.000 0.456 122 D N -0.043 120.334 120.400 -0.037 0.000 3.060 122 D HA 0.153 4.794 4.640 0.002 0.000 0.326 122 D C -1.977 174.296 176.300 -0.044 0.000 1.253 122 D CA -1.365 52.613 54.000 -0.036 0.000 0.737 122 D CB 0.820 41.602 40.800 -0.030 0.000 1.260 122 D HN -0.042 nan 8.370 nan 0.000 0.542 123 P HA -0.061 nan 4.420 nan 0.000 0.228 123 P C 0.384 177.627 177.300 -0.094 0.000 1.151 123 P CA 0.705 63.762 63.100 -0.070 0.000 0.770 123 P CB 0.547 32.201 31.700 -0.077 0.000 0.786 124 D N -0.583 119.769 120.400 -0.081 0.000 2.340 124 D HA 0.011 4.653 4.640 0.002 0.000 0.220 124 D C 0.826 177.098 176.300 -0.047 0.000 1.039 124 D CA 0.327 54.273 54.000 -0.090 0.000 0.866 124 D CB -0.018 40.741 40.800 -0.068 0.000 0.913 124 D HN 0.120 nan 8.370 nan 0.000 0.523 125 S N 0.316 115.999 115.700 -0.029 0.000 2.563 125 S HA 0.046 4.518 4.470 0.002 0.000 0.284 125 S C 1.075 175.691 174.600 0.025 0.000 1.331 125 S CA -0.091 58.106 58.200 -0.005 0.000 1.047 125 S CB 0.665 63.859 63.200 -0.010 0.000 0.859 125 S HN 0.094 nan 8.310 nan 0.000 0.514 126 R N 2.417 122.937 120.500 0.034 0.000 2.507 126 R HA 0.247 4.588 4.340 0.002 0.000 0.298 126 R C 0.615 176.941 176.300 0.043 0.000 0.999 126 R CA 0.011 56.148 56.100 0.062 0.000 1.082 126 R CB 0.288 30.622 30.300 0.057 0.000 1.246 126 R HN 0.513 nan 8.270 nan 0.000 0.553 127 R N 0.504 121.016 120.500 0.020 0.000 2.629 127 R HA 0.292 4.634 4.340 0.002 0.000 0.386 127 R C -0.217 176.065 176.300 -0.030 0.000 1.071 127 R CA -0.141 55.954 56.100 -0.008 0.000 1.104 127 R CB 0.694 30.981 30.300 -0.022 0.000 1.370 127 R HN 0.063 nan 8.270 nan 0.000 0.574 128 I N 2.337 122.911 120.570 0.006 0.000 2.270 128 I HA 0.186 4.358 4.170 0.002 0.000 0.300 128 I C -0.171 175.936 176.117 -0.017 0.000 1.186 128 I CA 0.399 61.714 61.300 0.023 0.000 1.431 128 I CB -0.116 37.950 38.000 0.110 0.000 1.485 128 I HN 0.023 nan 8.210 nan 0.000 0.650 129 I N 4.580 125.047 120.570 -0.173 0.000 2.785 129 I HA 0.521 4.692 4.170 0.002 0.000 0.302 129 I C -0.597 175.182 176.117 -0.565 0.000 1.069 129 I CA -1.005 60.043 61.300 -0.420 0.000 1.045 129 I CB 2.820 40.526 38.000 -0.490 0.000 1.236 129 I HN -0.042 nan 8.210 nan 0.000 0.429 130 V N 3.138 122.500 119.914 -0.920 0.000 2.638 130 V HA 0.468 4.589 4.120 0.002 0.000 0.306 130 V C -0.508 175.089 176.094 -0.828 0.000 1.052 130 V CA -0.462 61.277 62.300 -0.935 0.000 0.885 130 V CB 1.888 32.826 31.823 -1.475 0.000 0.999 130 V HN 0.749 nan 8.190 nan 0.000 0.424 131 S N 2.677 118.158 115.700 -0.364 0.000 2.521 131 S HA 0.757 5.228 4.470 0.002 0.000 0.295 131 S C 0.529 175.420 174.600 0.485 0.000 1.098 131 S CA 0.286 58.518 58.200 0.053 0.000 0.999 131 S CB 1.965 65.239 63.200 0.123 0.000 1.034 131 S HN 1.012 nan 8.310 nan 0.000 0.483 132 A N 3.990 127.186 122.820 0.626 0.000 2.343 132 A HA 0.259 4.580 4.320 0.002 0.000 0.223 132 A C 0.537 178.379 177.584 0.429 0.000 1.214 132 A CA -0.415 51.963 52.037 0.569 0.000 0.900 132 A CB -0.001 19.342 19.000 0.571 0.000 0.942 132 A HN 0.852 nan 8.150 nan 0.000 0.507 133 W N 2.587 124.121 121.300 0.390 0.000 1.836 133 W HA 0.178 4.840 4.660 0.003 0.000 0.449 133 W C -0.511 176.160 176.519 0.253 0.000 0.787 133 W CA -0.405 57.102 57.345 0.270 0.000 1.729 133 W CB -0.034 29.595 29.460 0.281 0.000 1.802 133 W HN 0.207 nan 8.180 nan 0.000 0.257 134 N N 3.326 121.860 118.700 -0.278 0.000 2.521 134 N HA 0.022 4.763 4.740 0.002 0.000 0.236 134 N C 0.960 176.179 175.510 -0.485 0.000 1.067 134 N CA 0.057 52.770 53.050 -0.562 0.000 0.939 134 N CB 1.110 38.983 38.487 -1.023 0.000 1.201 134 N HN 0.104 nan 8.380 nan 0.000 0.511 135 V N 3.144 122.894 119.914 -0.272 0.000 2.324 135 V HA -0.219 3.902 4.120 0.002 0.000 0.250 135 V C 2.209 178.181 176.094 -0.203 0.000 1.060 135 V CA 2.350 64.522 62.300 -0.213 0.000 1.042 135 V CB -0.841 31.003 31.823 0.035 0.000 0.650 135 V HN 0.728 nan 8.190 nan 0.000 0.450 136 G N -1.334 107.356 108.800 -0.183 0.000 2.776 136 G HA2 -0.087 3.874 3.960 0.002 0.000 0.209 136 G HA3 -0.087 3.874 3.960 0.002 0.000 0.209 136 G C 1.189 175.964 174.900 -0.209 0.000 1.145 136 G CA 0.389 45.391 45.100 -0.163 0.000 0.791 136 G HN 0.606 nan 8.290 nan 0.000 0.530 137 E N -0.684 119.342 120.200 -0.289 0.000 2.601 137 E HA 0.204 4.555 4.350 0.002 0.000 0.219 137 E C 1.945 178.380 176.600 -0.275 0.000 0.964 137 E CA -0.330 55.905 56.400 -0.275 0.000 1.050 137 E CB 0.350 29.854 29.700 -0.328 0.000 1.068 137 E HN 0.306 nan 8.360 nan 0.000 0.496 138 L N 2.225 123.254 121.223 -0.323 0.000 2.129 138 L HA -0.228 4.113 4.340 0.002 0.000 0.212 138 L C 2.207 178.956 176.870 -0.202 0.000 1.087 138 L CA 1.547 56.187 54.840 -0.333 0.000 0.757 138 L CB -0.462 41.347 42.059 -0.416 0.000 0.896 138 L HN 0.222 nan 8.230 nan 0.000 0.434 139 D N -0.071 120.238 120.400 -0.151 0.000 2.310 139 D HA -0.189 4.453 4.640 0.002 0.000 0.212 139 D C 1.534 177.786 176.300 -0.079 0.000 0.965 139 D CA 0.961 54.906 54.000 -0.092 0.000 0.879 139 D CB -0.085 40.673 40.800 -0.070 0.000 0.921 139 D HN 0.344 nan 8.370 nan 0.000 0.510 140 K N -0.687 119.649 120.400 -0.107 0.000 2.367 140 K HA 0.224 4.545 4.320 0.002 0.000 0.194 140 K C 0.794 177.341 176.600 -0.089 0.000 1.027 140 K CA -0.099 56.135 56.287 -0.088 0.000 1.075 140 K CB 0.478 32.916 32.500 -0.102 0.000 0.845 140 K HN 0.135 nan 8.250 nan 0.000 0.529 141 M N 0.331 119.861 119.600 -0.115 0.000 2.249 141 M HA 0.181 4.663 4.480 0.002 0.000 0.351 141 M C 1.149 177.429 176.300 -0.034 0.000 1.180 141 M CA -0.256 54.976 55.300 -0.115 0.000 1.127 141 M CB 1.406 33.891 32.600 -0.191 0.000 1.546 141 M HN 0.051 nan 8.290 nan 0.000 0.461 142 A N 2.928 125.757 122.820 0.015 0.000 2.015 142 A HA 0.128 4.449 4.320 0.002 0.000 0.219 142 A C 0.423 178.108 177.584 0.168 0.000 1.163 142 A CA 1.214 53.329 52.037 0.130 0.000 0.646 142 A CB 0.118 19.248 19.000 0.216 0.000 0.806 142 A HN 0.628 nan 8.150 nan 0.000 0.448 143 L N -2.330 118.944 121.223 0.085 0.000 2.513 143 L HA 0.650 4.992 4.340 0.002 0.000 0.261 143 L C -0.319 176.548 176.870 -0.006 0.000 0.945 143 L CA -0.265 54.621 54.840 0.077 0.000 0.848 143 L CB 1.496 43.591 42.059 0.060 0.000 1.334 143 L HN 0.169 nan 8.230 nan 0.000 0.407 144 A N 4.991 127.823 122.820 0.021 0.000 2.440 144 A HA 0.627 4.948 4.320 0.002 0.000 0.251 144 A C -2.360 175.277 177.584 0.089 0.000 1.089 144 A CA -0.977 51.046 52.037 -0.024 0.000 0.779 144 A CB -0.669 18.376 19.000 0.075 0.000 1.022 144 A HN 0.584 nan 8.150 nan 0.000 0.492 145 P HA 0.067 nan 4.420 nan 0.000 0.261 145 P C 0.282 177.829 177.300 0.410 0.000 1.183 145 P CA -0.135 63.012 63.100 0.079 0.000 0.761 145 P CB 0.413 32.135 31.700 0.037 0.000 0.785 146 C N 1.869 121.415 119.300 0.409 0.000 2.576 146 C HA -0.033 4.428 4.460 0.002 0.000 0.281 146 C C 1.142 176.389 174.990 0.429 0.000 1.292 146 C CA 0.514 59.773 59.018 0.401 0.000 1.697 146 C CB -1.725 26.261 27.740 0.409 0.000 2.109 146 C HN 0.678 nan 8.230 nan 0.000 0.497 147 H N -0.428 118.960 119.070 0.530 0.000 2.908 147 H HA 0.596 5.153 4.556 0.002 0.000 0.269 147 H C 0.326 176.043 175.328 0.648 0.000 1.303 147 H CA 0.199 56.522 56.048 0.459 0.000 1.341 147 H CB 0.276 30.282 29.762 0.407 0.000 1.519 147 H HN 0.246 nan 8.280 nan 0.000 0.505 148 A N 3.504 126.687 122.820 0.604 0.000 2.348 148 A HA 0.269 4.591 4.320 0.002 0.000 0.224 148 A C -0.288 177.739 177.584 0.739 0.000 1.227 148 A CA -0.119 52.323 52.037 0.675 0.000 0.885 148 A CB 0.010 19.409 19.000 0.665 0.000 0.933 148 A HN 0.612 nan 8.150 nan 0.000 0.506 149 F N 0.060 120.291 119.950 0.469 0.000 2.622 149 F HA 0.527 5.055 4.527 0.002 0.000 0.318 149 F C -1.833 174.181 175.800 0.357 0.000 1.135 149 F CA -1.513 56.677 58.000 0.316 0.000 1.015 149 F CB 1.346 40.441 39.000 0.159 0.000 1.275 149 F HN 0.169 nan 8.300 nan 0.000 0.457 150 F N 3.180 123.044 119.950 -0.144 0.000 2.619 150 F HA 0.667 5.195 4.527 0.002 0.000 0.308 150 F C -1.632 173.971 175.800 -0.327 0.000 1.097 150 F CA -0.848 57.057 58.000 -0.159 0.000 0.953 150 F CB 1.725 40.640 39.000 -0.143 0.000 1.287 150 F HN 0.582 nan 8.300 nan 0.000 0.446 151 Q N 2.521 122.254 119.800 -0.111 0.000 2.356 151 Q HA 0.588 4.929 4.340 0.002 0.000 0.270 151 Q C -2.093 173.803 176.000 -0.173 0.000 1.058 151 Q CA -0.681 55.031 55.803 -0.152 0.000 0.802 151 Q CB 2.095 30.829 28.738 -0.005 0.000 1.303 151 Q HN 0.726 nan 8.270 nan 0.000 0.444 152 F N 2.167 122.181 119.950 0.107 0.000 2.403 152 F HA 0.535 5.063 4.527 0.002 0.000 0.326 152 F C -0.570 175.348 175.800 0.196 0.000 1.081 152 F CA -0.377 57.714 58.000 0.152 0.000 1.041 152 F CB 1.178 40.238 39.000 0.100 0.000 1.234 152 F HN 0.515 nan 8.300 nan 0.000 0.503 153 Y N 0.630 121.081 120.300 0.253 0.000 2.519 153 Y HA 0.672 5.223 4.550 0.002 0.000 0.336 153 Y C -1.911 174.062 175.900 0.122 0.000 1.089 153 Y CA -1.085 57.097 58.100 0.137 0.000 1.025 153 Y CB 1.609 40.122 38.460 0.088 0.000 1.318 153 Y HN 0.330 nan 8.280 nan 0.000 0.452 154 V N 4.412 124.103 119.914 -0.373 0.000 2.588 154 V HA 0.971 5.092 4.120 0.002 0.000 0.304 154 V C -0.798 175.025 176.094 -0.451 0.000 1.042 154 V CA -0.246 61.900 62.300 -0.257 0.000 0.877 154 V CB 1.244 32.973 31.823 -0.156 0.000 0.996 154 V HN 0.972 nan 8.190 nan 0.000 0.425 155 A N 2.612 125.328 122.820 -0.172 0.000 2.540 155 A HA 0.688 5.009 4.320 0.002 0.000 0.297 155 A C -0.361 177.220 177.584 -0.004 0.000 1.056 155 A CA -0.469 51.512 52.037 -0.093 0.000 0.700 155 A CB 1.169 20.205 19.000 0.061 0.000 1.280 155 A HN 0.850 nan 8.150 nan 0.000 0.398 156 D N 1.221 121.616 120.400 -0.008 0.000 2.751 156 D HA -0.209 4.432 4.640 0.002 0.000 0.233 156 D C 1.135 177.438 176.300 0.005 0.000 1.149 156 D CA 2.778 56.782 54.000 0.007 0.000 0.682 156 D CB -1.320 39.496 40.800 0.027 0.000 1.068 156 D HN 2.256 nan 8.370 nan 0.000 0.429 157 G N -0.525 108.269 108.800 -0.011 0.000 2.155 157 G HA2 -0.372 3.590 3.960 0.002 0.000 0.257 157 G HA3 -0.372 3.590 3.960 0.002 0.000 0.257 157 G C 0.202 175.104 174.900 0.004 0.000 0.983 157 G CA 0.955 46.050 45.100 -0.008 0.000 0.676 157 G HN 0.505 nan 8.290 nan 0.000 0.528 158 K N -0.724 119.687 120.400 0.018 0.000 2.207 158 K HA 0.693 5.015 4.320 0.002 0.000 0.255 158 K C -0.640 175.999 176.600 0.065 0.000 0.941 158 K CA -1.117 55.195 56.287 0.041 0.000 0.825 158 K CB 2.276 34.812 32.500 0.060 0.000 1.119 158 K HN 0.083 nan 8.250 nan 0.000 0.430 159 L N 1.678 122.947 121.223 0.078 0.000 2.264 159 L HA 0.343 4.684 4.340 0.002 0.000 0.289 159 L C -0.813 176.186 176.870 0.215 0.000 1.044 159 L CA 0.398 55.321 54.840 0.137 0.000 0.807 159 L CB 1.305 43.424 42.059 0.099 0.000 1.192 159 L HN 0.525 nan 8.230 nan 0.000 0.425 160 S N 3.331 119.210 115.700 0.299 0.000 2.664 160 S HA 0.743 5.214 4.470 0.002 0.000 0.304 160 S C -1.302 173.493 174.600 0.324 0.000 1.099 160 S CA -0.578 57.797 58.200 0.291 0.000 1.003 160 S CB 1.664 65.022 63.200 0.264 0.000 1.092 160 S HN 0.822 nan 8.310 nan 0.000 0.525 161 C N 1.833 121.272 119.300 0.231 0.000 2.891 161 C HA 0.635 5.096 4.460 0.002 0.000 0.342 161 C C -1.368 173.657 174.990 0.058 0.000 1.126 161 C CA -0.362 58.708 59.018 0.086 0.000 1.322 161 C CB 1.071 28.850 27.740 0.064 0.000 1.763 161 C HN 0.968 nan 8.230 nan 0.000 0.491 162 Q N 3.661 123.437 119.800 -0.040 0.000 2.333 162 Q HA 0.746 5.087 4.340 0.002 0.000 0.267 162 Q C -1.661 174.312 176.000 -0.045 0.000 1.012 162 Q CA -0.631 55.105 55.803 -0.111 0.000 0.824 162 Q CB 1.852 30.529 28.738 -0.102 0.000 1.290 162 Q HN 0.794 nan 8.270 nan 0.000 0.449 163 L N 4.011 125.148 121.223 -0.144 0.000 2.346 163 L HA 0.494 4.835 4.340 0.002 0.000 0.276 163 L C -1.974 174.806 176.870 -0.150 0.000 1.006 163 L CA -0.535 54.257 54.840 -0.080 0.000 0.817 163 L CB 1.569 43.504 42.059 -0.207 0.000 1.272 163 L HN 0.713 nan 8.230 nan 0.000 0.421 164 Y N 3.868 124.123 120.300 -0.075 0.000 2.369 164 Y HA 0.462 5.013 4.550 0.002 0.000 0.337 164 Y C -0.479 175.369 175.900 -0.087 0.000 0.961 164 Y CA -0.213 57.784 58.100 -0.171 0.000 1.186 164 Y CB 1.006 39.400 38.460 -0.110 0.000 1.139 164 Y HN 0.733 nan 8.280 nan 0.000 0.494 165 Q N 6.248 125.681 119.800 -0.611 0.000 2.368 165 Q HA 0.256 4.597 4.340 0.002 0.000 0.256 165 Q C 0.857 176.627 176.000 -0.383 0.000 0.980 165 Q CA -0.638 55.031 55.803 -0.223 0.000 0.887 165 Q CB 0.874 29.622 28.738 0.016 0.000 1.221 165 Q HN 0.958 nan 8.270 nan 0.000 0.458 166 R N 1.366 121.830 120.500 -0.060 0.000 2.115 166 R HA 0.065 4.406 4.340 0.002 0.000 0.230 166 R C 0.395 176.762 176.300 0.113 0.000 1.111 166 R CA 0.830 56.950 56.100 0.033 0.000 0.976 166 R CB 0.200 30.568 30.300 0.112 0.000 0.870 166 R HN 0.281 nan 8.270 nan 0.000 0.445 167 S N -0.789 115.026 115.700 0.191 0.000 2.571 167 S HA 0.487 4.958 4.470 0.002 0.000 0.284 167 S C -1.684 173.082 174.600 0.276 0.000 1.128 167 S CA -0.825 57.553 58.200 0.296 0.000 0.970 167 S CB 1.821 65.229 63.200 0.346 0.000 1.039 167 S HN 0.371 nan 8.310 nan 0.000 0.485 168 C N 4.613 124.008 119.300 0.158 0.000 2.446 168 C HA 0.551 5.012 4.460 0.002 0.000 0.329 168 C C -0.886 173.856 174.990 -0.414 0.000 1.166 168 C CA -0.692 58.355 59.018 0.049 0.000 1.341 168 C CB 0.740 28.664 27.740 0.308 0.000 1.970 168 C HN 0.940 nan 8.230 nan 0.000 0.452 169 D N 4.554 124.879 120.400 -0.124 0.000 2.422 169 D HA 0.138 4.779 4.640 0.002 0.000 0.227 169 D C 1.209 177.553 176.300 0.074 0.000 1.190 169 D CA 0.120 54.118 54.000 -0.002 0.000 0.905 169 D CB 1.270 42.253 40.800 0.306 0.000 1.034 169 D HN 0.494 nan 8.370 nan 0.000 0.507 170 V N 4.436 124.360 119.914 0.017 0.000 2.380 170 V HA -0.251 3.870 4.120 0.002 0.000 0.251 170 V C 1.990 178.222 176.094 0.230 0.000 1.063 170 V CA 1.471 63.816 62.300 0.076 0.000 1.055 170 V CB -0.703 31.107 31.823 -0.021 0.000 0.657 170 V HN 0.519 nan 8.190 nan 0.000 0.455 171 F N -0.468 119.583 119.950 0.168 0.000 2.094 171 F HA -0.002 4.526 4.527 0.002 0.000 0.291 171 F C 2.008 177.863 175.800 0.093 0.000 1.109 171 F CA 1.606 59.700 58.000 0.157 0.000 1.221 171 F CB -0.002 39.055 39.000 0.095 0.000 1.014 171 F HN -0.051 nan 8.300 nan 0.000 0.473 172 L N -0.878 120.489 121.223 0.240 0.000 2.062 172 L HA 0.068 4.409 4.340 0.002 0.000 0.202 172 L C 2.736 179.583 176.870 -0.039 0.000 1.079 172 L CA 1.175 56.047 54.840 0.054 0.000 0.755 172 L CB -1.667 40.459 42.059 0.111 0.000 0.913 172 L HN 0.265 nan 8.230 nan 0.000 0.445 173 G N 0.453 109.277 108.800 0.039 0.000 2.480 173 G HA2 -0.296 3.665 3.960 0.002 0.000 0.216 173 G HA3 -0.296 3.665 3.960 0.002 0.000 0.216 173 G C 1.557 176.498 174.900 0.069 0.000 1.200 173 G CA 0.807 45.930 45.100 0.038 0.000 0.782 173 G HN 0.147 nan 8.290 nan 0.000 0.554 174 L N 1.942 123.194 121.223 0.048 0.000 2.021 174 L HA -0.037 4.304 4.340 0.002 0.000 0.215 174 L C 0.191 176.981 176.870 -0.134 0.000 1.074 174 L CA 2.217 57.034 54.840 -0.038 0.000 0.760 174 L CB -1.146 40.878 42.059 -0.058 0.000 0.889 174 L HN 0.141 nan 8.230 nan 0.000 0.433 175 P HA -0.180 nan 4.420 nan 0.000 0.216 175 P C 1.605 178.844 177.300 -0.101 0.000 1.150 175 P CA 1.453 64.371 63.100 -0.303 0.000 0.837 175 P CB -0.123 31.391 31.700 -0.310 0.000 0.786 176 F N 0.036 119.874 119.950 -0.186 0.000 2.113 176 F HA -0.127 4.401 4.527 0.002 0.000 0.297 176 F C 1.978 177.706 175.800 -0.119 0.000 1.103 176 F CA 1.581 59.501 58.000 -0.132 0.000 1.248 176 F CB -1.326 37.626 39.000 -0.080 0.000 0.999 176 F HN -0.077 nan 8.300 nan 0.000 0.475 177 N N 0.155 118.930 118.700 0.125 0.000 2.120 177 N HA -0.178 4.563 4.740 0.002 0.000 0.188 177 N C 1.920 177.447 175.510 0.029 0.000 1.024 177 N CA 1.480 54.591 53.050 0.102 0.000 0.852 177 N CB -0.218 38.379 38.487 0.184 0.000 1.003 177 N HN 0.193 nan 8.380 nan 0.000 0.424 178 I N 1.034 121.535 120.570 -0.116 0.000 2.179 178 I HA -0.243 3.928 4.170 0.002 0.000 0.242 178 I C 2.484 178.305 176.117 -0.492 0.000 1.088 178 I CA 0.932 62.065 61.300 -0.279 0.000 1.357 178 I CB -0.408 37.321 38.000 -0.452 0.000 1.051 178 I HN 0.174 nan 8.210 nan 0.000 0.409 179 A N -0.238 122.319 122.820 -0.438 0.000 1.933 179 A HA -0.232 4.090 4.320 0.002 0.000 0.218 179 A C 2.484 179.891 177.584 -0.296 0.000 1.175 179 A CA 2.145 53.914 52.037 -0.446 0.000 0.628 179 A CB -0.766 18.052 19.000 -0.303 0.000 0.814 179 A HN 0.412 nan 8.150 nan 0.000 0.444 180 S N -1.556 113.981 115.700 -0.271 0.000 2.353 180 S HA -0.195 4.277 4.470 0.002 0.000 0.222 180 S C 1.910 176.283 174.600 -0.379 0.000 1.035 180 S CA 1.752 59.788 58.200 -0.274 0.000 1.025 180 S CB -0.531 62.544 63.200 -0.209 0.000 0.902 180 S HN 0.615 nan 8.310 nan 0.000 0.440 181 Y N 1.440 121.480 120.300 -0.432 0.000 2.314 181 Y HA 0.164 4.715 4.550 0.002 0.000 0.293 181 Y C 2.654 178.190 175.900 -0.606 0.000 1.129 181 Y CA 0.723 58.479 58.100 -0.573 0.000 1.201 181 Y CB -0.617 37.363 38.460 -0.801 0.000 0.999 181 Y HN 0.381 nan 8.280 nan 0.000 0.541 182 A N -0.411 122.059 122.820 -0.582 0.000 1.972 182 A HA -0.162 4.159 4.320 0.002 0.000 0.219 182 A C 2.109 179.736 177.584 0.070 0.000 1.169 182 A CA 1.439 53.256 52.037 -0.367 0.000 0.635 182 A CB -0.874 17.722 19.000 -0.675 0.000 0.810 182 A HN 0.413 nan 8.150 nan 0.000 0.446 183 L N -0.882 120.368 121.223 0.044 0.000 2.056 183 L HA -0.047 4.294 4.340 0.002 0.000 0.207 183 L C 2.199 179.053 176.870 -0.027 0.000 1.078 183 L CA 1.735 56.596 54.840 0.035 0.000 0.749 183 L CB -0.595 41.352 42.059 -0.188 0.000 0.901 183 L HN 0.351 nan 8.230 nan 0.000 0.433 184 L N -1.312 119.862 121.223 -0.083 0.000 2.046 184 L HA -0.133 4.209 4.340 0.002 0.000 0.208 184 L C 2.350 179.264 176.870 0.074 0.000 1.077 184 L CA 1.679 56.497 54.840 -0.036 0.000 0.747 184 L CB -0.624 41.388 42.059 -0.078 0.000 0.896 184 L HN 0.099 nan 8.230 nan 0.000 0.432 185 V N -0.501 119.491 119.914 0.130 0.000 2.343 185 V HA -0.323 3.799 4.120 0.002 0.000 0.247 185 V C 2.555 178.701 176.094 0.086 0.000 1.051 185 V CA 1.953 64.365 62.300 0.186 0.000 1.036 185 V CB -0.990 30.941 31.823 0.181 0.000 0.654 185 V HN 0.567 nan 8.190 nan 0.000 0.451 186 H N -0.741 118.365 119.070 0.059 0.000 2.353 186 H HA -0.112 4.445 4.556 0.002 0.000 0.300 186 H C 2.399 177.738 175.328 0.018 0.000 1.090 186 H CA 2.071 58.153 56.048 0.057 0.000 1.327 186 H CB -0.059 29.749 29.762 0.075 0.000 1.383 186 H HN 0.379 nan 8.280 nan 0.000 0.508 187 M N -0.424 119.215 119.600 0.066 0.000 2.132 187 M HA -0.167 4.314 4.480 0.002 0.000 0.263 187 M C 2.478 178.760 176.300 -0.030 0.000 1.065 187 M CA 1.274 56.515 55.300 -0.097 0.000 1.122 187 M CB -0.043 32.341 32.600 -0.360 0.000 1.365 187 M HN 0.157 nan 8.290 nan 0.000 0.411 188 M N -0.194 119.380 119.600 -0.044 0.000 2.132 188 M HA -0.098 4.383 4.480 0.002 0.000 0.263 188 M C 2.503 178.759 176.300 -0.073 0.000 1.065 188 M CA 1.697 56.935 55.300 -0.104 0.000 1.122 188 M CB -1.127 31.346 32.600 -0.210 0.000 1.365 188 M HN 0.358 nan 8.290 nan 0.000 0.411 189 A N -0.417 122.385 122.820 -0.031 0.000 1.933 189 A HA -0.215 4.107 4.320 0.002 0.000 0.218 189 A C 2.103 179.689 177.584 0.003 0.000 1.175 189 A CA 1.694 53.719 52.037 -0.021 0.000 0.628 189 A CB -0.791 18.192 19.000 -0.028 0.000 0.814 189 A HN 0.600 nan 8.150 nan 0.000 0.444 190 Q N -1.130 118.696 119.800 0.043 0.000 2.119 190 Q HA -0.186 4.155 4.340 0.002 0.000 0.201 190 Q C 2.022 178.052 176.000 0.049 0.000 0.972 190 Q CA 1.284 57.128 55.803 0.068 0.000 0.847 190 Q CB -0.062 28.759 28.738 0.138 0.000 0.903 190 Q HN 0.618 nan 8.270 nan 0.000 0.433 191 Q N -0.887 118.939 119.800 0.044 0.000 2.230 191 Q HA -0.062 4.279 4.340 0.002 0.000 0.202 191 Q C 1.616 177.602 176.000 -0.023 0.000 0.963 191 Q CA 0.837 56.648 55.803 0.012 0.000 0.866 191 Q CB 0.161 28.899 28.738 -0.000 0.000 0.931 191 Q HN 0.426 nan 8.270 nan 0.000 0.452 192 C N 0.988 120.267 119.300 -0.036 0.000 2.780 192 C HA 0.141 4.602 4.460 0.002 0.000 0.287 192 C C 0.153 175.125 174.990 -0.031 0.000 1.288 192 C CA -0.716 58.274 59.018 -0.046 0.000 1.713 192 C CB -0.624 27.071 27.740 -0.075 0.000 1.955 192 C HN 0.465 nan 8.230 nan 0.000 0.613 193 D N 1.004 121.394 120.400 -0.017 0.000 2.772 193 D HA -0.155 4.487 4.640 0.002 0.000 0.233 193 D C -0.203 176.090 176.300 -0.011 0.000 1.143 193 D CA 0.834 54.828 54.000 -0.010 0.000 0.700 193 D CB -0.880 39.912 40.800 -0.013 0.000 1.076 193 D HN 0.484 nan 8.370 nan 0.000 0.430 194 L N -0.001 121.214 121.223 -0.013 0.000 2.313 194 L HA 0.371 4.712 4.340 0.002 0.000 0.268 194 L C 1.052 177.919 176.870 -0.005 0.000 1.010 194 L CA -0.886 53.947 54.840 -0.011 0.000 0.814 194 L CB 1.448 43.496 42.059 -0.018 0.000 1.304 194 L HN -0.211 nan 8.230 nan 0.000 0.441 195 E N 0.623 120.823 120.200 -0.000 0.000 2.280 195 E HA 0.308 4.659 4.350 0.002 0.000 0.264 195 E C -0.815 175.778 176.600 -0.012 0.000 1.064 195 E CA -0.524 55.876 56.400 -0.000 0.000 0.900 195 E CB 2.052 31.759 29.700 0.012 0.000 1.123 195 E HN 0.325 nan 8.360 nan 0.000 0.418 196 V N -0.883 119.005 119.914 -0.044 0.000 2.583 196 V HA 0.647 4.768 4.120 0.002 0.000 0.287 196 V C 0.598 176.698 176.094 0.011 0.000 1.051 196 V CA 0.010 62.266 62.300 -0.073 0.000 1.010 196 V CB 0.917 32.583 31.823 -0.262 0.000 0.988 196 V HN 0.692 nan 8.190 nan 0.000 0.478 197 G N 3.145 111.982 108.800 0.061 0.000 3.392 197 G HA2 0.405 4.366 3.960 0.002 0.000 0.188 197 G HA3 0.405 4.366 3.960 0.002 0.000 0.188 197 G C -0.703 174.271 174.900 0.124 0.000 1.485 197 G CA -0.359 44.802 45.100 0.101 0.000 0.943 197 G HN 0.702 nan 8.290 nan 0.000 0.627 198 D N -0.406 120.083 120.400 0.149 0.000 2.198 198 D HA 0.465 5.106 4.640 0.002 0.000 0.247 198 D C -1.459 174.988 176.300 0.246 0.000 1.010 198 D CA -0.269 53.831 54.000 0.167 0.000 0.880 198 D CB 2.354 43.208 40.800 0.090 0.000 1.209 198 D HN 0.049 nan 8.370 nan 0.000 0.451 199 F N 2.129 122.173 119.950 0.156 0.000 2.388 199 F HA 0.370 4.898 4.527 0.002 0.000 0.358 199 F C -1.054 174.890 175.800 0.241 0.000 1.122 199 F CA -0.861 57.245 58.000 0.177 0.000 1.056 199 F CB 0.850 39.952 39.000 0.169 0.000 1.155 199 F HN -0.028 nan 8.300 nan 0.000 0.461 200 V N 6.935 126.573 119.914 -0.459 0.000 2.370 200 V HA 0.151 4.272 4.120 0.002 0.000 0.279 200 V C -0.926 174.787 176.094 -0.635 0.000 1.029 200 V CA -0.743 61.307 62.300 -0.416 0.000 0.870 200 V CB 0.996 32.669 31.823 -0.249 0.000 0.984 200 V HN 0.832 nan 8.190 nan 0.000 0.451 201 W N 4.589 125.534 121.300 -0.592 0.000 2.391 201 W HA 0.645 5.306 4.660 0.002 0.000 0.311 201 W C -0.166 176.208 176.519 -0.241 0.000 1.087 201 W CA -0.088 57.006 57.345 -0.418 0.000 1.209 201 W CB 1.585 30.970 29.460 -0.126 0.000 1.273 201 W HN 0.536 nan 8.180 nan 0.000 0.482 202 T N 5.034 119.002 114.554 -0.977 0.000 2.812 202 T HA 0.619 4.970 4.350 0.002 0.000 0.282 202 T C -0.134 173.619 174.700 -1.578 0.000 0.990 202 T CA -0.516 61.014 62.100 -0.951 0.000 0.960 202 T CB 1.338 69.913 68.868 -0.487 0.000 0.948 202 T HN 0.592 nan 8.240 nan 0.000 0.438 203 G N 0.854 108.796 108.800 -1.430 0.000 2.453 203 G HA2 0.635 4.596 3.960 0.002 0.000 0.323 203 G HA3 0.635 4.596 3.960 0.002 0.000 0.323 203 G C 0.468 174.946 174.900 -0.704 0.000 1.198 203 G CA -0.541 43.864 45.100 -1.159 0.000 0.959 203 G HN 0.796 nan 8.290 nan 0.000 0.482 204 G N -0.426 108.054 108.800 -0.533 0.000 2.722 204 G HA2 0.152 4.113 3.960 0.002 0.000 0.201 204 G HA3 0.152 4.113 3.960 0.002 0.000 0.201 204 G C -0.039 174.957 174.900 0.160 0.000 1.926 204 G CA 0.086 45.061 45.100 -0.208 0.000 0.872 204 G HN 0.551 nan 8.290 nan 0.000 0.581 205 D N 1.728 122.327 120.400 0.333 0.000 2.435 205 D HA 0.245 4.886 4.640 0.002 0.000 0.230 205 D C -0.349 176.164 176.300 0.355 0.000 1.215 205 D CA 0.071 54.297 54.000 0.375 0.000 0.947 205 D CB -0.115 40.856 40.800 0.286 0.000 1.048 205 D HN -0.025 nan 8.370 nan 0.000 0.512 206 T N 5.408 120.118 114.554 0.260 0.000 2.728 206 T HA 0.258 4.609 4.350 0.002 0.000 0.296 206 T C 0.127 174.907 174.700 0.134 0.000 0.940 206 T CA -0.558 61.647 62.100 0.175 0.000 1.013 206 T CB 0.621 69.614 68.868 0.209 0.000 0.912 206 T HN 0.422 nan 8.240 nan 0.000 0.484 207 H N 1.705 120.800 119.070 0.042 0.000 2.946 207 H HA 0.657 5.214 4.556 0.002 0.000 0.365 207 H C -1.673 173.624 175.328 -0.051 0.000 1.197 207 H CA -1.496 54.523 56.048 -0.048 0.000 1.131 207 H CB 1.244 30.916 29.762 -0.151 0.000 1.849 207 H HN 0.367 nan 8.280 nan 0.000 0.555 208 L N 2.228 123.481 121.223 0.050 0.000 2.349 208 L HA 0.284 4.625 4.340 0.002 0.000 0.278 208 L C -0.893 175.981 176.870 0.006 0.000 0.996 208 L CA -0.915 53.967 54.840 0.069 0.000 0.825 208 L CB 1.384 43.477 42.059 0.056 0.000 1.243 208 L HN 0.505 nan 8.230 nan 0.000 0.412 209 Y N 1.069 121.389 120.300 0.034 0.000 2.480 209 Y HA -0.092 4.459 4.550 0.002 0.000 0.338 209 Y C 1.827 177.649 175.900 -0.129 0.000 1.220 209 Y CA 0.671 58.694 58.100 -0.128 0.000 1.430 209 Y CB 1.202 39.408 38.460 -0.424 0.000 1.311 209 Y HN 0.746 nan 8.280 nan 0.000 0.575 210 S N 0.581 116.327 115.700 0.077 0.000 2.387 210 S HA -0.264 4.207 4.470 0.002 0.000 0.230 210 S C 1.175 175.794 174.600 0.033 0.000 1.035 210 S CA 1.546 59.773 58.200 0.045 0.000 1.014 210 S CB -0.512 62.714 63.200 0.043 0.000 0.836 210 S HN 0.840 nan 8.310 nan 0.000 0.466 211 N N 0.765 119.465 118.700 -0.001 0.000 2.421 211 N HA 0.003 4.744 4.740 0.002 0.000 0.201 211 N C 0.462 176.048 175.510 0.126 0.000 1.198 211 N CA 0.305 53.368 53.050 0.023 0.000 0.838 211 N CB -1.000 37.491 38.487 0.006 0.000 1.011 211 N HN 0.736 nan 8.380 nan 0.000 0.463 212 H N -1.092 117.952 119.070 -0.045 0.000 2.893 212 H HA 0.289 4.846 4.556 0.002 0.000 0.270 212 H C 1.123 176.324 175.328 -0.212 0.000 1.095 212 H CA -0.531 55.387 56.048 -0.217 0.000 1.186 212 H CB 0.590 30.229 29.762 -0.205 0.000 1.562 212 H HN 0.009 nan 8.280 nan 0.000 0.536 213 M N 0.777 120.401 119.600 0.041 0.000 2.080 213 M HA -0.160 4.321 4.480 0.002 0.000 0.260 213 M C 1.255 177.620 176.300 0.109 0.000 1.068 213 M CA 1.478 56.817 55.300 0.065 0.000 1.109 213 M CB -0.530 32.142 32.600 0.119 0.000 1.342 213 M HN 0.278 nan 8.290 nan 0.000 0.405 214 D N 0.016 120.457 120.400 0.068 0.000 2.117 214 D HA -0.144 4.497 4.640 0.002 0.000 0.197 214 D C 2.152 178.466 176.300 0.023 0.000 0.987 214 D CA 1.114 55.158 54.000 0.074 0.000 0.829 214 D CB -0.209 40.609 40.800 0.030 0.000 0.961 214 D HN 0.363 nan 8.370 nan 0.000 0.460 215 Q N -0.202 119.532 119.800 -0.110 0.000 2.084 215 Q HA -0.065 4.276 4.340 0.002 0.000 0.202 215 Q C 2.227 178.200 176.000 -0.045 0.000 0.978 215 Q CA 1.509 57.206 55.803 -0.177 0.000 0.844 215 Q CB -0.584 27.778 28.738 -0.627 0.000 0.898 215 Q HN 0.187 nan 8.270 nan 0.000 0.426 216 T N 0.192 114.668 114.554 -0.130 0.000 2.684 216 T HA -0.176 4.175 4.350 0.002 0.000 0.267 216 T C 1.437 176.082 174.700 -0.092 0.000 1.036 216 T CA 1.541 63.627 62.100 -0.024 0.000 1.148 216 T CB -0.357 68.416 68.868 -0.158 0.000 0.863 216 T HN 0.383 nan 8.240 nan 0.000 0.436 217 H N 0.147 119.238 119.070 0.035 0.000 2.457 217 H HA 0.077 4.635 4.556 0.002 0.000 0.294 217 H C 2.253 177.598 175.328 0.030 0.000 1.064 217 H CA 0.808 56.871 56.048 0.024 0.000 1.330 217 H CB -0.351 29.417 29.762 0.010 0.000 1.395 217 H HN 0.183 nan 8.280 nan 0.000 0.541 218 L N 1.075 122.376 121.223 0.130 0.000 2.056 218 L HA -0.134 4.207 4.340 0.002 0.000 0.207 218 L C 2.605 179.520 176.870 0.075 0.000 1.078 218 L CA 1.527 56.423 54.840 0.094 0.000 0.749 218 L CB -0.450 41.660 42.059 0.085 0.000 0.901 218 L HN 0.119 nan 8.230 nan 0.000 0.433 219 Q N -0.858 119.004 119.800 0.104 0.000 2.119 219 Q HA -0.166 4.175 4.340 0.002 0.000 0.201 219 Q C 2.248 178.259 176.000 0.019 0.000 0.972 219 Q CA 1.458 57.308 55.803 0.078 0.000 0.847 219 Q CB -0.141 28.702 28.738 0.175 0.000 0.903 219 Q HN 0.550 nan 8.270 nan 0.000 0.433 220 L N 0.651 121.888 121.223 0.024 0.000 2.353 220 L HA -0.130 4.212 4.340 0.002 0.000 0.220 220 L C 2.166 179.041 176.870 0.008 0.000 1.133 220 L CA 1.123 55.965 54.840 0.004 0.000 0.798 220 L CB -0.230 41.828 42.059 -0.001 0.000 0.922 220 L HN 0.292 nan 8.230 nan 0.000 0.445 221 S N -1.301 114.407 115.700 0.014 0.000 2.593 221 S HA 0.078 4.550 4.470 0.002 0.000 0.217 221 S C 0.818 175.401 174.600 -0.027 0.000 0.966 221 S CA -0.337 57.868 58.200 0.010 0.000 0.914 221 S CB -0.053 63.164 63.200 0.029 0.000 0.776 221 S HN 0.305 nan 8.310 nan 0.000 0.523 222 R N 1.413 121.859 120.500 -0.091 0.000 2.474 222 R HA 0.445 4.787 4.340 0.002 0.000 0.295 222 R C -0.600 175.607 176.300 -0.154 0.000 0.980 222 R CA -0.599 55.367 56.100 -0.224 0.000 0.934 222 R CB 0.693 30.658 30.300 -0.558 0.000 1.101 222 R HN 0.216 nan 8.270 nan 0.000 0.469 223 E N 3.134 123.293 120.200 -0.068 0.000 2.200 223 E HA 0.220 4.572 4.350 0.002 0.000 0.283 223 E C -2.238 174.436 176.600 0.123 0.000 1.015 223 E CA -2.112 54.316 56.400 0.046 0.000 0.819 223 E CB 1.330 31.087 29.700 0.094 0.000 1.081 223 E HN 0.257 nan 8.360 nan 0.000 0.397 224 P HA 0.029 nan 4.420 nan 0.000 0.266 224 P C -0.004 177.389 177.300 0.155 0.000 1.195 224 P CA 0.172 63.352 63.100 0.132 0.000 0.768 224 P CB 0.692 32.453 31.700 0.102 0.000 0.838 225 R N 3.104 123.701 120.500 0.162 0.000 2.608 225 R HA 0.482 4.823 4.340 0.002 0.000 0.255 225 R C -2.200 174.158 176.300 0.097 0.000 1.086 225 R CA -1.960 54.203 56.100 0.104 0.000 1.125 225 R CB -0.821 29.512 30.300 0.055 0.000 1.193 225 R HN 0.322 nan 8.270 nan 0.000 0.553 226 P HA 0.111 nan 4.420 nan 0.000 0.268 226 P C -0.259 177.105 177.300 0.107 0.000 1.205 226 P CA -0.044 63.105 63.100 0.082 0.000 0.771 226 P CB 0.412 32.151 31.700 0.064 0.000 0.858 227 L N 5.524 126.812 121.223 0.108 0.000 2.490 227 L HA 0.130 4.472 4.340 0.002 0.000 0.274 227 L C -1.472 175.475 176.870 0.128 0.000 1.201 227 L CA -1.466 53.446 54.840 0.120 0.000 0.869 227 L CB -0.041 42.079 42.059 0.101 0.000 1.123 227 L HN 0.303 nan 8.230 nan 0.000 0.484 228 P HA 0.082 nan 4.420 nan 0.000 0.272 228 P C -1.235 176.124 177.300 0.098 0.000 1.254 228 P CA -0.322 62.855 63.100 0.128 0.000 0.795 228 P CB 0.678 32.432 31.700 0.091 0.000 1.022 229 K N 0.587 121.012 120.400 0.041 0.000 2.324 229 K HA 0.471 4.792 4.320 0.002 0.000 0.253 229 K C -0.556 175.988 176.600 -0.094 0.000 0.932 229 K CA -1.020 55.277 56.287 0.018 0.000 0.799 229 K CB 1.423 33.937 32.500 0.023 0.000 1.154 229 K HN 0.351 nan 8.250 nan 0.000 0.425 230 L N 3.322 124.455 121.223 -0.151 0.000 2.282 230 L HA 0.475 4.817 4.340 0.002 0.000 0.288 230 L C -1.112 175.650 176.870 -0.180 0.000 1.033 230 L CA -0.421 54.219 54.840 -0.334 0.000 0.807 230 L CB 0.599 42.253 42.059 -0.674 0.000 1.209 230 L HN 0.497 nan 8.230 nan 0.000 0.423 231 I N 6.444 126.923 120.570 -0.151 0.000 2.382 231 I HA 0.385 4.556 4.170 0.002 0.000 0.286 231 I C -0.418 175.648 176.117 -0.085 0.000 1.002 231 I CA -0.025 61.224 61.300 -0.084 0.000 1.135 231 I CB 1.486 39.445 38.000 -0.069 0.000 1.288 231 I HN 0.451 nan 8.210 nan 0.000 0.448 232 I N 6.656 127.193 120.570 -0.055 0.000 2.304 232 I HA 0.245 4.416 4.170 0.002 0.000 0.291 232 I C 0.837 176.890 176.117 -0.108 0.000 1.018 232 I CA -0.490 60.754 61.300 -0.094 0.000 1.260 232 I CB 0.930 38.928 38.000 -0.003 0.000 1.390 232 I HN 0.541 nan 8.210 nan 0.000 0.475 233 K N 5.077 125.378 120.400 -0.165 0.000 2.444 233 K HA 0.167 4.489 4.320 0.002 0.000 0.193 233 K C 0.338 176.858 176.600 -0.133 0.000 1.024 233 K CA 0.231 56.438 56.287 -0.133 0.000 1.077 233 K CB 0.225 32.644 32.500 -0.134 0.000 0.833 233 K HN 0.465 nan 8.250 nan 0.000 0.517 234 R N 0.160 120.565 120.500 -0.157 0.000 2.690 234 R HA 0.207 4.549 4.340 0.002 0.000 0.269 234 R C -1.765 174.427 176.300 -0.179 0.000 1.037 234 R CA -0.767 55.235 56.100 -0.164 0.000 0.877 234 R CB 1.166 31.344 30.300 -0.203 0.000 1.255 234 R HN -0.155 nan 8.270 nan 0.000 0.467 235 K N 3.454 123.752 120.400 -0.170 0.000 2.530 235 K HA 0.390 4.711 4.320 0.002 0.000 0.230 235 K C -2.411 174.049 176.600 -0.235 0.000 1.002 235 K CA -1.741 54.442 56.287 -0.173 0.000 1.014 235 K CB 1.296 33.746 32.500 -0.083 0.000 1.286 235 K HN 0.342 nan 8.250 nan 0.000 0.480 236 P HA 0.011 nan 4.420 nan 0.000 0.271 236 P C 0.422 177.596 177.300 -0.210 0.000 1.233 236 P CA -0.276 62.606 63.100 -0.363 0.000 0.789 236 P CB 0.708 32.031 31.700 -0.629 0.000 0.951 237 E N -0.350 119.773 120.200 -0.130 0.000 2.204 237 E HA -0.055 4.296 4.350 0.002 0.000 0.195 237 E C 0.725 177.300 176.600 -0.041 0.000 0.990 237 E CA 1.114 57.475 56.400 -0.064 0.000 0.821 237 E CB -0.061 29.620 29.700 -0.031 0.000 0.750 237 E HN 0.569 nan 8.360 nan 0.000 0.477 238 S N -1.225 114.446 115.700 -0.048 0.000 2.638 238 S HA 0.289 4.760 4.470 0.002 0.000 0.274 238 S C 0.560 175.133 174.600 -0.045 0.000 1.157 238 S CA -0.837 57.348 58.200 -0.025 0.000 0.826 238 S CB 1.101 64.354 63.200 0.089 0.000 1.139 238 S HN -0.054 nan 8.310 nan 0.000 0.474 239 I N 0.369 120.830 120.570 -0.181 0.000 2.756 239 I HA 0.053 4.224 4.170 0.002 0.000 0.262 239 I C 0.388 176.439 176.117 -0.109 0.000 1.225 239 I CA 1.000 62.224 61.300 -0.126 0.000 1.472 239 I CB -0.751 37.001 38.000 -0.414 0.000 1.094 239 I HN 0.686 nan 8.210 nan 0.000 0.454 240 F N 0.066 120.145 119.950 0.215 0.000 2.765 240 F HA 0.108 4.636 4.527 0.003 0.000 0.302 240 F C 1.388 177.286 175.800 0.163 0.000 1.111 240 F CA -0.055 58.055 58.000 0.182 0.000 1.359 240 F CB -0.349 38.723 39.000 0.119 0.000 1.097 240 F HN 0.017 nan 8.300 nan 0.000 0.577 241 D N -1.297 119.242 120.400 0.231 0.000 2.368 241 D HA 0.023 4.664 4.640 0.002 0.000 0.218 241 D C -0.023 176.292 176.300 0.026 0.000 1.112 241 D CA 0.120 54.181 54.000 0.101 0.000 0.834 241 D CB -0.098 40.699 40.800 -0.006 0.000 0.953 241 D HN 0.131 nan 8.370 nan 0.000 0.505 242 Y N 1.091 121.439 120.300 0.081 0.000 2.326 242 Y HA 0.270 4.821 4.550 0.002 0.000 0.333 242 Y C 1.234 177.200 175.900 0.111 0.000 1.240 242 Y CA 0.113 58.243 58.100 0.050 0.000 1.365 242 Y CB 0.797 39.337 38.460 0.133 0.000 1.289 242 Y HN -0.381 nan 8.280 nan 0.000 0.548 243 R N 1.157 121.774 120.500 0.196 0.000 2.892 243 R HA 0.249 4.590 4.340 0.002 0.000 0.265 243 R C 0.312 176.770 176.300 0.264 0.000 1.025 243 R CA -0.832 55.400 56.100 0.221 0.000 0.982 243 R CB 0.875 31.247 30.300 0.121 0.000 1.185 243 R HN 0.675 nan 8.270 nan 0.000 0.484 244 F N 1.844 121.893 119.950 0.165 0.000 2.161 244 F HA -0.166 4.362 4.527 0.003 0.000 0.300 244 F C 1.319 177.201 175.800 0.136 0.000 1.089 244 F CA 1.885 59.961 58.000 0.126 0.000 1.282 244 F CB 0.230 39.198 39.000 -0.053 0.000 1.010 244 F HN 0.574 nan 8.300 nan 0.000 0.485 245 E N 0.156 120.351 120.200 -0.007 0.000 2.409 245 E HA -0.148 4.203 4.350 0.002 0.000 0.198 245 E C 1.552 178.011 176.600 -0.235 0.000 1.024 245 E CA 1.037 57.358 56.400 -0.131 0.000 0.861 245 E CB -0.496 29.207 29.700 0.007 0.000 0.788 245 E HN 0.449 nan 8.360 nan 0.000 0.521 246 D N -0.520 119.675 120.400 -0.342 0.000 2.347 246 D HA -0.037 4.604 4.640 0.002 0.000 0.215 246 D C -0.302 175.599 176.300 -0.664 0.000 0.976 246 D CA 0.513 54.201 54.000 -0.520 0.000 0.884 246 D CB 0.081 40.489 40.800 -0.654 0.000 0.915 246 D HN 0.143 nan 8.370 nan 0.000 0.526 247 F N 0.522 120.309 119.950 -0.271 0.000 2.443 247 F HA 0.451 4.979 4.527 0.002 0.000 0.335 247 F C 0.515 176.093 175.800 -0.371 0.000 1.104 247 F CA -1.055 56.743 58.000 -0.336 0.000 1.013 247 F CB 1.547 40.295 39.000 -0.420 0.000 1.136 247 F HN -0.397 nan 8.300 nan 0.000 0.470 248 E N 2.596 122.718 120.200 -0.130 0.000 2.263 248 E HA 0.541 4.892 4.350 0.002 0.000 0.268 248 E C -1.888 174.601 176.600 -0.185 0.000 0.884 248 E CA -0.606 55.700 56.400 -0.157 0.000 0.766 248 E CB 1.685 31.312 29.700 -0.121 0.000 1.196 248 E HN 0.528 nan 8.360 nan 0.000 0.416 249 I N 3.233 123.689 120.570 -0.190 0.000 2.362 249 I HA 0.404 4.575 4.170 0.002 0.000 0.289 249 I C -0.800 175.266 176.117 -0.085 0.000 0.994 249 I CA -0.077 61.099 61.300 -0.207 0.000 1.158 249 I CB 1.154 38.977 38.000 -0.295 0.000 1.315 249 I HN 0.560 nan 8.210 nan 0.000 0.451 250 E N 4.126 124.294 120.200 -0.054 0.000 2.263 250 E HA 0.660 5.011 4.350 0.002 0.000 0.264 250 E C 0.230 176.856 176.600 0.045 0.000 0.923 250 E CA -0.362 56.039 56.400 0.001 0.000 0.802 250 E CB 1.628 31.322 29.700 -0.010 0.000 1.228 250 E HN 0.825 nan 8.360 nan 0.000 0.417 251 G N 1.423 110.259 108.800 0.061 0.000 2.176 251 G HA2 -0.295 3.667 3.960 0.002 0.000 0.252 251 G HA3 -0.295 3.667 3.960 0.002 0.000 0.252 251 G C -0.752 174.235 174.900 0.145 0.000 1.024 251 G CA 0.295 45.441 45.100 0.077 0.000 0.755 251 G HN 0.380 nan 8.290 nan 0.000 0.507 252 Y N 1.195 121.490 120.300 -0.008 0.000 2.454 252 Y HA 0.552 5.103 4.550 0.002 0.000 0.345 252 Y C -0.220 175.675 175.900 -0.008 0.000 0.970 252 Y CA -1.896 56.202 58.100 -0.003 0.000 1.204 252 Y CB 1.239 39.694 38.460 -0.009 0.000 1.122 252 Y HN 0.144 nan 8.280 nan 0.000 0.514 253 D N 8.760 129.015 120.400 -0.243 0.000 2.412 253 D HA 0.332 4.973 4.640 0.002 0.000 0.276 253 D C -2.946 173.133 176.300 -0.369 0.000 1.196 253 D CA -1.868 51.962 54.000 -0.284 0.000 0.905 253 D CB 1.076 41.793 40.800 -0.139 0.000 1.081 253 D HN 0.237 nan 8.370 nan 0.000 0.502 254 P HA 0.231 nan 4.420 nan 0.000 0.280 254 P C -0.216 176.959 177.300 -0.209 0.000 1.272 254 P CA -0.468 62.416 63.100 -0.361 0.000 0.819 254 P CB 1.248 32.649 31.700 -0.499 0.000 1.122 255 H N 0.114 119.125 119.070 -0.098 0.000 2.603 255 H HA 0.184 4.741 4.556 0.002 0.000 0.370 255 H C -1.655 173.647 175.328 -0.043 0.000 1.225 255 H CA -0.983 55.036 56.048 -0.048 0.000 1.410 255 H CB 0.040 29.797 29.762 -0.009 0.000 1.495 255 H HN 0.358 nan 8.280 nan 0.000 0.602 256 P HA -0.038 nan 4.420 nan 0.000 0.268 256 P C 0.298 177.638 177.300 0.068 0.000 1.208 256 P CA -0.151 62.981 63.100 0.053 0.000 0.777 256 P CB 0.409 32.138 31.700 0.049 0.000 0.875 257 G N 1.618 110.447 108.800 0.049 0.000 2.527 257 G HA2 0.449 4.410 3.960 0.002 0.000 0.248 257 G HA3 0.449 4.410 3.960 0.002 0.000 0.248 257 G C -0.378 174.570 174.900 0.080 0.000 1.231 257 G CA -0.620 44.516 45.100 0.060 0.000 0.838 257 G HN 0.434 nan 8.290 nan 0.000 0.570 258 I N 1.818 122.459 120.570 0.118 0.000 2.439 258 I HA 0.238 4.409 4.170 0.002 0.000 0.283 258 I C -0.312 175.916 176.117 0.186 0.000 1.023 258 I CA -1.016 60.384 61.300 0.167 0.000 1.100 258 I CB 1.900 40.074 38.000 0.290 0.000 1.238 258 I HN 0.120 nan 8.210 nan 0.000 0.445 259 K N 4.930 125.391 120.400 0.102 0.000 2.249 259 K HA 0.778 5.099 4.320 0.002 0.000 0.280 259 K C -0.405 176.214 176.600 0.032 0.000 1.033 259 K CA -0.284 56.048 56.287 0.074 0.000 0.946 259 K CB 1.896 34.418 32.500 0.036 0.000 1.005 259 K HN 0.738 nan 8.250 nan 0.000 0.469 260 A N 3.856 126.686 122.820 0.016 0.000 2.520 260 A HA 0.555 4.877 4.320 0.002 0.000 0.298 260 A C -2.619 174.958 177.584 -0.011 0.000 1.051 260 A CA -1.311 50.665 52.037 -0.102 0.000 0.690 260 A CB 1.211 19.928 19.000 -0.473 0.000 1.281 260 A HN 0.510 nan 8.150 nan 0.000 0.402 261 P HA 0.308 nan 4.420 nan 0.000 0.276 261 P C -0.182 177.217 177.300 0.164 0.000 1.230 261 P CA -0.031 63.124 63.100 0.092 0.000 0.776 261 P CB 1.377 33.113 31.700 0.060 0.000 0.888 262 V N 2.725 122.683 119.914 0.073 0.000 2.732 262 V HA 0.483 4.604 4.120 0.002 0.000 0.297 262 V C 0.005 176.076 176.094 -0.037 0.000 1.060 262 V CA -0.448 61.891 62.300 0.064 0.000 1.038 262 V CB 0.814 32.697 31.823 0.099 0.000 1.003 262 V HN 0.780 nan 8.190 nan 0.000 0.481 263 A N 7.742 130.472 122.820 -0.150 0.000 2.253 263 A HA 0.653 4.974 4.320 0.002 0.000 0.316 263 A C -0.085 177.530 177.584 0.051 0.000 1.327 263 A CA -0.599 51.308 52.037 -0.217 0.000 0.917 263 A CB -0.065 18.517 19.000 -0.695 0.000 1.162 263 A HN 0.812 nan 8.150 nan 0.000 0.535 264 I N 0.000 120.604 120.570 0.056 0.000 2.984 264 I HA 0.000 4.171 4.170 0.002 0.000 0.288 264 I CA 0.000 61.380 61.300 0.133 0.000 1.566 264 I CB 0.000 37.889 38.000 -0.185 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494