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 1vxd_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.080 176.094 -0.024 0.000 1.182 1 V CA 0.000 62.318 62.300 0.030 0.000 1.235 1 V CB 0.000 31.860 31.823 0.061 0.000 1.184 2 L N 3.002 124.182 121.223 -0.071 0.000 2.375 2 L HA 0.731 5.073 4.340 0.003 0.000 0.271 2 L C 1.198 178.003 176.870 -0.109 0.000 1.107 2 L CA 0.905 55.556 54.840 -0.314 0.000 0.806 2 L CB 1.621 43.035 42.059 -1.074 0.000 1.146 2 L HN 1.139 nan 8.230 nan 0.000 0.447 3 S N 0.590 116.230 115.700 -0.099 0.000 2.596 3 S HA 0.065 4.537 4.470 0.003 0.000 0.260 3 S C 0.980 175.646 174.600 0.110 0.000 1.336 3 S CA -0.188 58.023 58.200 0.018 0.000 0.993 3 S CB 0.690 63.888 63.200 -0.003 0.000 0.923 3 S HN 0.641 nan 8.310 nan 0.000 0.567 4 E N 1.441 121.741 120.200 0.166 0.000 2.106 4 E HA 0.008 4.360 4.350 0.003 0.000 0.192 4 E C 2.045 178.742 176.600 0.161 0.000 0.984 4 E CA 1.764 58.297 56.400 0.221 0.000 0.806 4 E CB -1.143 28.642 29.700 0.140 0.000 0.750 4 E HN 0.844 nan 8.360 nan 0.000 0.458 5 G N 0.139 108.987 108.800 0.080 0.000 2.422 5 G HA2 -0.262 3.700 3.960 0.003 0.000 0.218 5 G HA3 -0.262 3.700 3.960 0.003 0.000 0.218 5 G C 1.430 176.346 174.900 0.027 0.000 1.146 5 G CA 0.784 45.913 45.100 0.048 0.000 0.769 5 G HN 0.345 nan 8.290 nan 0.000 0.547 6 E N -0.574 119.605 120.200 -0.036 0.000 2.107 6 E HA -0.075 4.277 4.350 0.003 0.000 0.191 6 E C 2.123 178.655 176.600 -0.112 0.000 0.982 6 E CA 0.409 56.735 56.400 -0.124 0.000 0.809 6 E CB -0.157 29.392 29.700 -0.252 0.000 0.756 6 E HN 0.704 nan 8.360 nan 0.000 0.459 7 W N 1.506 122.828 121.300 0.037 0.000 2.374 7 W HA -0.152 4.514 4.660 0.009 0.000 0.288 7 W C 2.351 178.905 176.519 0.059 0.000 1.218 7 W CA 0.621 57.993 57.345 0.044 0.000 1.245 7 W CB 0.063 29.547 29.460 0.039 0.000 1.126 7 W HN 0.114 nan 8.180 nan 0.000 0.545 8 Q N 0.127 120.084 119.800 0.260 0.000 2.119 8 Q HA -0.186 4.156 4.340 0.003 0.000 0.201 8 Q C 2.161 178.272 176.000 0.186 0.000 0.972 8 Q CA 1.391 57.310 55.803 0.193 0.000 0.847 8 Q CB -0.506 28.304 28.738 0.119 0.000 0.903 8 Q HN 0.392 nan 8.270 nan 0.000 0.433 9 L N -0.400 120.904 121.223 0.135 0.000 2.083 9 L HA -0.174 4.167 4.340 0.003 0.000 0.209 9 L C 2.277 179.278 176.870 0.218 0.000 1.083 9 L CA 0.654 55.578 54.840 0.140 0.000 0.752 9 L CB -0.371 41.726 42.059 0.064 0.000 0.899 9 L HN 0.094 nan 8.230 nan 0.000 0.433 10 V N 0.028 120.066 119.914 0.207 0.000 2.307 10 V HA -0.262 3.859 4.120 0.003 0.000 0.245 10 V C 2.272 178.547 176.094 0.302 0.000 1.045 10 V CA 1.633 64.084 62.300 0.251 0.000 1.024 10 V CB -0.280 31.678 31.823 0.224 0.000 0.651 10 V HN 0.348 nan 8.190 nan 0.000 0.449 11 L N -0.879 120.523 121.223 0.297 0.000 2.240 11 L HA -0.103 4.239 4.340 0.003 0.000 0.211 11 L C 2.489 179.506 176.870 0.245 0.000 1.106 11 L CA 1.233 56.236 54.840 0.272 0.000 0.793 11 L CB -0.687 41.502 42.059 0.217 0.000 0.927 11 L HN 0.450 nan 8.230 nan 0.000 0.446 12 H N -0.383 118.773 119.070 0.143 0.000 2.357 12 H HA -0.158 4.400 4.556 0.002 0.000 0.301 12 H C 2.131 177.494 175.328 0.058 0.000 1.082 12 H CA 1.893 57.995 56.048 0.090 0.000 1.342 12 H CB 0.062 29.872 29.762 0.080 0.000 1.389 12 H HN 0.026 nan 8.280 nan 0.000 0.511 13 V N 0.269 120.246 119.914 0.104 0.000 2.667 13 V HA -0.143 3.978 4.120 0.003 0.000 0.252 13 V C 2.053 178.041 176.094 -0.177 0.000 1.065 13 V CA 1.472 63.731 62.300 -0.068 0.000 1.083 13 V CB -0.518 31.371 31.823 0.109 0.000 0.692 13 V HN 0.683 nan 8.190 nan 0.000 0.468 14 W N 0.454 121.664 121.300 -0.150 0.000 2.402 14 W HA -0.143 4.518 4.660 0.001 0.000 0.286 14 W C 2.269 178.660 176.519 -0.213 0.000 1.221 14 W CA 1.528 58.765 57.345 -0.179 0.000 1.257 14 W CB -0.234 29.176 29.460 -0.083 0.000 1.120 14 W HN 0.402 nan 8.180 nan 0.000 0.551 15 A N 0.846 123.614 122.820 -0.086 0.000 1.978 15 A HA -0.243 4.079 4.320 0.003 0.000 0.220 15 A C 1.826 179.231 177.584 -0.298 0.000 1.170 15 A CA 2.094 54.039 52.037 -0.153 0.000 0.636 15 A CB -0.633 18.300 19.000 -0.112 0.000 0.810 15 A HN 0.203 nan 8.150 nan 0.000 0.448 16 K N -0.532 119.623 120.400 -0.409 0.000 2.057 16 K HA -0.024 4.298 4.320 0.003 0.000 0.206 16 K C 1.754 178.046 176.600 -0.513 0.000 1.050 16 K CA 1.271 57.293 56.287 -0.442 0.000 0.935 16 K CB -0.533 31.601 32.500 -0.611 0.000 0.715 16 K HN 0.240 nan 8.250 nan 0.000 0.439 17 V N 1.816 121.214 119.914 -0.859 0.000 2.380 17 V HA -0.252 3.870 4.120 0.003 0.000 0.251 17 V C 1.672 177.247 176.094 -0.865 0.000 1.063 17 V CA 1.811 63.346 62.300 -1.275 0.000 1.055 17 V CB -0.442 30.329 31.823 -1.754 0.000 0.657 17 V HN 0.380 nan 8.190 nan 0.000 0.455 18 E N -0.004 119.801 120.200 -0.658 0.000 2.478 18 E HA -0.026 4.326 4.350 0.003 0.000 0.198 18 E C 2.126 178.604 176.600 -0.203 0.000 1.046 18 E CA 0.784 56.963 56.400 -0.369 0.000 0.870 18 E CB -0.115 29.443 29.700 -0.237 0.000 0.818 18 E HN 0.633 nan 8.360 nan 0.000 0.527 19 A N 1.355 124.065 122.820 -0.182 0.000 2.119 19 A HA -0.100 4.222 4.320 0.003 0.000 0.217 19 A C 0.938 178.502 177.584 -0.034 0.000 1.153 19 A CA 0.837 52.826 52.037 -0.080 0.000 0.692 19 A CB 0.335 19.307 19.000 -0.047 0.000 0.799 19 A HN 0.055 nan 8.150 nan 0.000 0.458 20 D N -1.344 119.045 120.400 -0.018 0.000 3.118 20 D HA 0.247 4.889 4.640 0.003 0.000 0.259 20 D C 0.697 177.056 176.300 0.100 0.000 1.292 20 D CA -0.193 53.843 54.000 0.060 0.000 0.784 20 D CB 0.155 41.016 40.800 0.101 0.000 1.413 20 D HN -0.119 nan 8.370 nan 0.000 0.583 21 V N 1.263 121.157 119.914 -0.033 0.000 2.287 21 V HA -0.200 3.922 4.120 0.003 0.000 0.248 21 V C 2.632 178.726 176.094 -0.001 0.000 1.053 21 V CA 2.307 64.566 62.300 -0.069 0.000 1.027 21 V CB -0.686 31.097 31.823 -0.067 0.000 0.646 21 V HN 0.536 nan 8.190 nan 0.000 0.447 22 A N 0.398 123.220 122.820 0.003 0.000 1.933 22 A HA -0.070 4.252 4.320 0.003 0.000 0.218 22 A C 2.381 179.957 177.584 -0.013 0.000 1.175 22 A CA 1.933 53.967 52.037 -0.004 0.000 0.628 22 A CB -1.081 17.916 19.000 -0.005 0.000 0.814 22 A HN 0.543 nan 8.150 nan 0.000 0.444 23 G N -1.470 107.324 108.800 -0.009 0.000 2.394 23 G HA2 -0.130 3.832 3.960 0.003 0.000 0.215 23 G HA3 -0.130 3.832 3.960 0.003 0.000 0.215 23 G C 1.349 176.179 174.900 -0.116 0.000 1.165 23 G CA 1.083 46.136 45.100 -0.078 0.000 0.784 23 G HN 0.673 nan 8.290 nan 0.000 0.535 24 H N 0.238 119.237 119.070 -0.119 0.000 2.352 24 H HA -0.000 4.557 4.556 0.002 0.000 0.299 24 H C 2.822 178.079 175.328 -0.118 0.000 1.097 24 H CA 1.518 57.486 56.048 -0.133 0.000 1.311 24 H CB -0.213 29.437 29.762 -0.188 0.000 1.377 24 H HN 0.360 nan 8.280 nan 0.000 0.504 25 G N -0.235 108.575 108.800 0.017 0.000 2.408 25 G HA2 -0.279 3.683 3.960 0.003 0.000 0.217 25 G HA3 -0.279 3.683 3.960 0.003 0.000 0.217 25 G C 1.573 176.426 174.900 -0.079 0.000 1.150 25 G CA 0.620 45.700 45.100 -0.032 0.000 0.776 25 G HN 0.390 nan 8.290 nan 0.000 0.542 26 Q N -0.040 119.710 119.800 -0.082 0.000 2.050 26 Q HA -0.130 4.212 4.340 0.003 0.000 0.202 26 Q C 2.097 178.020 176.000 -0.129 0.000 0.980 26 Q CA 1.585 57.319 55.803 -0.114 0.000 0.840 26 Q CB -0.046 28.634 28.738 -0.096 0.000 0.898 26 Q HN 0.323 nan 8.270 nan 0.000 0.424 27 D N 0.237 120.570 120.400 -0.111 0.000 2.117 27 D HA -0.145 4.496 4.640 0.003 0.000 0.197 27 D C 1.843 178.086 176.300 -0.094 0.000 0.987 27 D CA 0.976 54.914 54.000 -0.102 0.000 0.829 27 D CB -0.168 40.565 40.800 -0.112 0.000 0.961 27 D HN 0.317 nan 8.370 nan 0.000 0.460 28 I N 0.428 120.946 120.570 -0.086 0.000 2.142 28 I HA -0.230 3.942 4.170 0.003 0.000 0.240 28 I C 2.421 178.423 176.117 -0.193 0.000 1.078 28 I CA 0.745 61.997 61.300 -0.080 0.000 1.343 28 I CB -0.135 37.844 38.000 -0.034 0.000 1.046 28 I HN -0.017 nan 8.210 nan 0.000 0.405 29 L N 0.236 121.281 121.223 -0.297 0.000 2.046 29 L HA -0.222 4.120 4.340 0.003 0.000 0.208 29 L C 2.532 178.947 176.870 -0.759 0.000 1.077 29 L CA 1.492 55.944 54.840 -0.645 0.000 0.747 29 L CB -0.457 41.235 42.059 -0.611 0.000 0.896 29 L HN 0.252 nan 8.230 nan 0.000 0.432 30 I N -0.416 119.935 120.570 -0.364 0.000 2.179 30 I HA -0.291 3.881 4.170 0.003 0.000 0.242 30 I C 2.818 178.849 176.117 -0.144 0.000 1.088 30 I CA 0.906 62.094 61.300 -0.187 0.000 1.357 30 I CB -0.260 37.675 38.000 -0.108 0.000 1.051 30 I HN 0.240 nan 8.210 nan 0.000 0.409 31 R N 1.597 122.013 120.500 -0.140 0.000 2.083 31 R HA -0.217 4.125 4.340 0.003 0.000 0.237 31 R C 2.144 178.385 176.300 -0.097 0.000 1.137 31 R CA 1.803 57.841 56.100 -0.104 0.000 0.951 31 R CB -1.130 29.134 30.300 -0.061 0.000 0.851 31 R HN 0.275 nan 8.270 nan 0.000 0.434 32 L N -0.220 120.922 121.223 -0.135 0.000 2.013 32 L HA -0.109 4.233 4.340 0.003 0.000 0.212 32 L C 1.955 178.857 176.870 0.054 0.000 1.073 32 L CA 1.887 56.698 54.840 -0.048 0.000 0.753 32 L CB -0.733 41.219 42.059 -0.179 0.000 0.890 32 L HN 0.169 nan 8.230 nan 0.000 0.432 33 F N -0.146 119.793 119.950 -0.018 0.000 2.259 33 F HA -0.076 4.453 4.527 0.003 0.000 0.298 33 F C 2.336 178.088 175.800 -0.080 0.000 1.088 33 F CA 0.789 58.766 58.000 -0.039 0.000 1.358 33 F CB -0.961 37.995 39.000 -0.072 0.000 1.040 33 F HN 0.099 nan 8.300 nan 0.000 0.505 34 K N -0.184 120.258 120.400 0.069 0.000 2.116 34 K HA 0.033 4.355 4.320 0.003 0.000 0.203 34 K C 2.168 178.687 176.600 -0.135 0.000 1.052 34 K CA 0.957 57.224 56.287 -0.033 0.000 0.952 34 K CB -0.816 31.651 32.500 -0.056 0.000 0.729 34 K HN 0.116 nan 8.250 nan 0.000 0.446 35 S N 0.151 115.722 115.700 -0.214 0.000 2.414 35 S HA -0.033 4.439 4.470 0.003 0.000 0.227 35 S C 0.390 174.459 174.600 -0.885 0.000 1.022 35 S CA 0.608 58.517 58.200 -0.485 0.000 0.958 35 S CB -0.022 62.893 63.200 -0.475 0.000 0.797 35 S HN 0.310 nan 8.310 nan 0.000 0.493 36 H N -0.064 118.895 119.070 -0.184 0.000 2.607 36 H HA 0.244 4.800 4.556 0.002 0.000 0.248 36 H C -2.409 172.868 175.328 -0.085 0.000 1.355 36 H CA -1.642 54.252 56.048 -0.257 0.000 1.524 36 H CB 0.999 30.448 29.762 -0.522 0.000 1.563 36 H HN 0.132 nan 8.280 nan 0.000 0.509 37 P HA -0.177 nan 4.420 nan 0.000 0.220 37 P C 1.694 179.018 177.300 0.039 0.000 1.148 37 P CA 1.031 64.140 63.100 0.015 0.000 0.803 37 P CB 0.426 32.116 31.700 -0.017 0.000 0.782 38 E N 0.461 120.688 120.200 0.046 0.000 2.267 38 E HA -0.188 4.164 4.350 0.003 0.000 0.197 38 E C 1.380 178.029 176.600 0.081 0.000 0.998 38 E CA 2.069 58.520 56.400 0.085 0.000 0.830 38 E CB -1.624 28.161 29.700 0.142 0.000 0.751 38 E HN 0.328 nan 8.360 nan 0.000 0.491 39 T N -0.583 113.985 114.554 0.023 0.000 2.915 39 T HA -0.102 4.250 4.350 0.003 0.000 0.269 39 T C 1.945 176.854 174.700 0.347 0.000 1.071 39 T CA 0.904 63.078 62.100 0.124 0.000 1.132 39 T CB -0.326 68.678 68.868 0.227 0.000 0.878 39 T HN 0.117 nan 8.240 nan 0.000 0.479 40 L N 1.416 122.716 121.223 0.129 0.000 2.141 40 L HA 0.154 4.496 4.340 0.003 0.000 0.209 40 L C 2.377 179.270 176.870 0.038 0.000 1.094 40 L CA 1.651 56.360 54.840 -0.218 0.000 0.763 40 L CB -0.971 40.826 42.059 -0.437 0.000 0.908 40 L HN 0.155 nan 8.230 nan 0.000 0.437 41 E N -0.573 119.679 120.200 0.086 0.000 2.338 41 E HA -0.150 4.202 4.350 0.003 0.000 0.197 41 E C 1.852 178.520 176.600 0.114 0.000 1.007 41 E CA 0.595 57.051 56.400 0.094 0.000 0.849 41 E CB -0.036 29.721 29.700 0.095 0.000 0.774 41 E HN 0.235 nan 8.360 nan 0.000 0.506 42 K N -0.605 119.884 120.400 0.149 0.000 2.366 42 K HA 0.001 4.323 4.320 0.003 0.000 0.198 42 K C -0.217 176.311 176.600 -0.121 0.000 1.044 42 K CA 0.301 56.592 56.287 0.006 0.000 0.973 42 K CB 0.007 32.481 32.500 -0.044 0.000 0.767 42 K HN 0.117 nan 8.250 nan 0.000 0.475 43 F N 1.596 121.547 119.950 0.002 0.000 2.313 43 F HA 0.136 4.664 4.527 0.002 0.000 0.369 43 F C 1.241 176.956 175.800 -0.142 0.000 1.109 43 F CA -0.578 57.365 58.000 -0.095 0.000 1.132 43 F CB 1.041 40.031 39.000 -0.017 0.000 1.291 43 F HN -0.131 nan 8.300 nan 0.000 0.496 44 D N 1.926 122.324 120.400 -0.004 0.000 2.182 44 D HA -0.137 4.505 4.640 0.003 0.000 0.201 44 D C 2.110 178.374 176.300 -0.061 0.000 0.986 44 D CA 1.212 55.199 54.000 -0.022 0.000 0.847 44 D CB 0.138 40.915 40.800 -0.037 0.000 0.942 44 D HN 0.533 nan 8.370 nan 0.000 0.467 45 R N -0.530 119.833 120.500 -0.228 0.000 2.148 45 R HA -0.082 4.260 4.340 0.003 0.000 0.227 45 R C 1.212 177.343 176.300 -0.281 0.000 1.103 45 R CA 0.737 56.595 56.100 -0.404 0.000 0.983 45 R CB 0.007 29.778 30.300 -0.882 0.000 0.874 45 R HN 0.224 nan 8.270 nan 0.000 0.451 46 F N 0.190 120.164 119.950 0.040 0.000 2.728 46 F HA 0.158 4.687 4.527 0.003 0.000 0.314 46 F C 1.507 177.142 175.800 -0.275 0.000 1.094 46 F CA -0.240 57.656 58.000 -0.173 0.000 1.217 46 F CB 0.136 38.928 39.000 -0.347 0.000 1.056 46 F HN -0.111 nan 8.300 nan 0.000 0.577 47 K N 0.679 121.100 120.400 0.035 0.000 2.504 47 K HA -0.099 4.223 4.320 0.003 0.000 0.195 47 K C 1.487 178.078 176.600 -0.015 0.000 1.036 47 K CA 1.249 57.522 56.287 -0.023 0.000 0.984 47 K CB -0.766 31.746 32.500 0.021 0.000 0.788 47 K HN 0.406 nan 8.250 nan 0.000 0.488 48 H N 1.125 120.203 119.070 0.013 0.000 2.524 48 H HA 0.081 4.639 4.556 0.004 0.000 0.282 48 H C 0.384 175.717 175.328 0.008 0.000 1.016 48 H CA -0.054 56.001 56.048 0.011 0.000 1.270 48 H CB -0.451 29.322 29.762 0.018 0.000 1.394 48 H HN 0.100 nan 8.280 nan 0.000 0.568 49 L N 2.547 123.480 121.223 -0.482 0.000 2.369 49 L HA 0.066 4.408 4.340 0.003 0.000 0.279 49 L C 0.936 177.715 176.870 -0.151 0.000 1.108 49 L CA -0.266 54.374 54.840 -0.333 0.000 0.852 49 L CB 0.874 42.711 42.059 -0.370 0.000 1.169 49 L HN 0.044 nan 8.230 nan 0.000 0.452 50 K N 1.030 121.385 120.400 -0.075 0.000 2.276 50 K HA 0.135 4.456 4.320 0.003 0.000 0.198 50 K C 0.839 177.417 176.600 -0.038 0.000 1.052 50 K CA 0.460 56.720 56.287 -0.044 0.000 0.984 50 K CB 0.354 32.844 32.500 -0.016 0.000 0.836 50 K HN 0.708 nan 8.250 nan 0.000 0.490 51 T N -2.103 112.430 114.554 -0.035 0.000 2.926 51 T HA 0.283 4.635 4.350 0.003 0.000 0.289 51 T C 1.084 175.766 174.700 -0.030 0.000 1.054 51 T CA -0.789 61.295 62.100 -0.027 0.000 1.015 51 T CB 2.606 71.463 68.868 -0.018 0.000 1.167 51 T HN 0.066 nan 8.240 nan 0.000 0.526 52 E N 0.488 120.673 120.200 -0.026 0.000 2.077 52 E HA -0.113 4.238 4.350 0.003 0.000 0.193 52 E C 2.242 178.825 176.600 -0.029 0.000 0.989 52 E CA 1.335 57.719 56.400 -0.027 0.000 0.800 52 E CB -0.580 29.103 29.700 -0.029 0.000 0.746 52 E HN 0.764 nan 8.360 nan 0.000 0.452 53 A N 0.993 123.798 122.820 -0.024 0.000 1.902 53 A HA -0.250 4.072 4.320 0.003 0.000 0.217 53 A C 1.959 179.532 177.584 -0.019 0.000 1.181 53 A CA 1.800 53.824 52.037 -0.021 0.000 0.623 53 A CB -0.596 18.395 19.000 -0.015 0.000 0.818 53 A HN 0.367 nan 8.150 nan 0.000 0.443 54 E N -0.599 119.591 120.200 -0.017 0.000 2.085 54 E HA -0.212 4.140 4.350 0.003 0.000 0.194 54 E C 2.127 178.708 176.600 -0.032 0.000 0.994 54 E CA 1.587 57.979 56.400 -0.012 0.000 0.801 54 E CB -0.309 29.383 29.700 -0.013 0.000 0.743 54 E HN 0.675 nan 8.360 nan 0.000 0.453 55 M N 0.711 120.279 119.600 -0.053 0.000 2.073 55 M HA -0.229 4.253 4.480 0.003 0.000 0.258 55 M C 2.168 178.430 176.300 -0.065 0.000 1.070 55 M CA 1.638 56.895 55.300 -0.070 0.000 1.103 55 M CB -0.374 32.198 32.600 -0.046 0.000 1.321 55 M HN -0.046 nan 8.290 nan 0.000 0.405 56 K N 0.172 120.542 120.400 -0.050 0.000 2.211 56 K HA -0.119 4.203 4.320 0.003 0.000 0.204 56 K C 1.915 178.495 176.600 -0.035 0.000 1.047 56 K CA 1.420 57.678 56.287 -0.048 0.000 0.935 56 K CB -0.266 32.209 32.500 -0.043 0.000 0.728 56 K HN 0.365 nan 8.250 nan 0.000 0.452 57 A N 0.923 123.731 122.820 -0.021 0.000 2.081 57 A HA -0.000 4.321 4.320 0.003 0.000 0.214 57 A C 1.187 178.777 177.584 0.011 0.000 1.158 57 A CA 0.068 52.103 52.037 -0.003 0.000 0.724 57 A CB 0.144 19.148 19.000 0.007 0.000 0.826 57 A HN 0.148 nan 8.150 nan 0.000 0.463 58 S N 0.252 115.957 115.700 0.008 0.000 2.466 58 S HA 0.121 4.593 4.470 0.003 0.000 0.286 58 S C 0.988 175.608 174.600 0.032 0.000 1.221 58 S CA 0.029 58.252 58.200 0.038 0.000 1.091 58 S CB 0.577 63.795 63.200 0.029 0.000 0.956 58 S HN 0.457 nan 8.310 nan 0.000 0.501 59 E N 3.891 124.127 120.200 0.060 0.000 2.152 59 E HA -0.080 4.272 4.350 0.003 0.000 0.192 59 E C 1.307 177.965 176.600 0.097 0.000 0.983 59 E CA 1.398 57.833 56.400 0.059 0.000 0.818 59 E CB -0.116 29.617 29.700 0.056 0.000 0.758 59 E HN 0.806 nan 8.360 nan 0.000 0.467 60 D N -0.829 119.664 120.400 0.156 0.000 2.117 60 D HA -0.145 4.497 4.640 0.003 0.000 0.197 60 D C 1.771 178.261 176.300 0.317 0.000 0.987 60 D CA 0.753 54.910 54.000 0.261 0.000 0.829 60 D CB -0.123 40.883 40.800 0.344 0.000 0.961 60 D HN 0.236 nan 8.370 nan 0.000 0.460 61 L N 1.065 122.351 121.223 0.104 0.000 2.046 61 L HA -0.097 4.245 4.340 0.003 0.000 0.208 61 L C 2.089 178.906 176.870 -0.089 0.000 1.077 61 L CA 1.875 56.518 54.840 -0.328 0.000 0.747 61 L CB -0.792 40.915 42.059 -0.587 0.000 0.896 61 L HN -0.068 nan 8.230 nan 0.000 0.432 62 K N -0.464 119.917 120.400 -0.032 0.000 2.063 62 K HA -0.262 4.059 4.320 0.003 0.000 0.208 62 K C 2.282 178.906 176.600 0.041 0.000 1.048 62 K CA 1.869 58.150 56.287 -0.011 0.000 0.928 62 K CB -0.128 32.369 32.500 -0.004 0.000 0.713 62 K HN 0.253 nan 8.250 nan 0.000 0.442 63 K N -0.732 119.725 120.400 0.096 0.000 2.032 63 K HA -0.236 4.086 4.320 0.003 0.000 0.209 63 K C 2.220 178.924 176.600 0.173 0.000 1.048 63 K CA 1.963 58.327 56.287 0.128 0.000 0.927 63 K CB -0.232 32.364 32.500 0.160 0.000 0.712 63 K HN 0.284 nan 8.250 nan 0.000 0.441 64 H N -0.503 118.659 119.070 0.153 0.000 2.389 64 H HA -0.016 4.541 4.556 0.003 0.000 0.299 64 H C 1.842 177.240 175.328 0.118 0.000 1.081 64 H CA 1.849 58.015 56.048 0.198 0.000 1.345 64 H CB -0.498 29.485 29.762 0.370 0.000 1.393 64 H HN 0.301 nan 8.280 nan 0.000 0.520 65 G N -0.171 108.624 108.800 -0.008 0.000 2.469 65 G HA2 -0.262 3.700 3.960 0.003 0.000 0.219 65 G HA3 -0.262 3.700 3.960 0.003 0.000 0.219 65 G C 1.832 176.692 174.900 -0.066 0.000 1.150 65 G CA 1.338 46.391 45.100 -0.079 0.000 0.763 65 G HN 0.389 nan 8.290 nan 0.000 0.561 66 V N 0.653 120.552 119.914 -0.025 0.000 2.358 66 V HA -0.161 3.961 4.120 0.003 0.000 0.246 66 V C 3.124 179.212 176.094 -0.011 0.000 1.047 66 V CA 2.270 64.567 62.300 -0.005 0.000 1.035 66 V CB -0.849 30.985 31.823 0.018 0.000 0.658 66 V HN 0.382 nan 8.190 nan 0.000 0.452 67 T N 0.030 114.562 114.554 -0.037 0.000 2.720 67 T HA -0.177 4.175 4.350 0.003 0.000 0.268 67 T C 1.934 176.595 174.700 -0.065 0.000 1.037 67 T CA 1.757 63.836 62.100 -0.035 0.000 1.144 67 T CB -0.197 68.659 68.868 -0.020 0.000 0.864 67 T HN 0.281 nan 8.240 nan 0.000 0.444 68 V N 1.236 121.048 119.914 -0.170 0.000 2.358 68 V HA -0.050 4.072 4.120 0.003 0.000 0.246 68 V C 2.434 178.529 176.094 0.001 0.000 1.047 68 V CA 1.374 63.619 62.300 -0.092 0.000 1.035 68 V CB -0.506 31.248 31.823 -0.117 0.000 0.658 68 V HN 0.445 nan 8.190 nan 0.000 0.452 69 L N -0.635 120.609 121.223 0.035 0.000 2.179 69 L HA -0.096 4.246 4.340 0.003 0.000 0.208 69 L C 2.553 179.547 176.870 0.206 0.000 1.096 69 L CA 1.441 56.378 54.840 0.162 0.000 0.779 69 L CB -0.814 41.316 42.059 0.118 0.000 0.922 69 L HN 0.361 nan 8.230 nan 0.000 0.443 70 T N 0.094 114.713 114.554 0.109 0.000 2.777 70 T HA -0.101 4.251 4.350 0.003 0.000 0.266 70 T C 2.045 176.784 174.700 0.064 0.000 1.040 70 T CA 1.256 63.419 62.100 0.105 0.000 1.141 70 T CB -0.077 68.831 68.868 0.067 0.000 0.868 70 T HN 0.415 nan 8.240 nan 0.000 0.444 71 A N 1.317 124.162 122.820 0.040 0.000 1.902 71 A HA -0.029 4.293 4.320 0.003 0.000 0.217 71 A C 2.226 179.782 177.584 -0.047 0.000 1.181 71 A CA 1.280 53.328 52.037 0.019 0.000 0.623 71 A CB -0.843 18.185 19.000 0.046 0.000 0.818 71 A HN 0.395 nan 8.150 nan 0.000 0.443 72 L N 0.127 121.295 121.223 -0.092 0.000 2.017 72 L HA -0.036 4.306 4.340 0.003 0.000 0.208 72 L C 2.449 179.061 176.870 -0.431 0.000 1.073 72 L CA 2.331 56.999 54.840 -0.287 0.000 0.745 72 L CB -1.127 40.749 42.059 -0.306 0.000 0.894 72 L HN 0.318 nan 8.230 nan 0.000 0.432 73 G N -1.165 107.449 108.800 -0.310 0.000 2.440 73 G HA2 -0.275 3.686 3.960 0.003 0.000 0.218 73 G HA3 -0.275 3.686 3.960 0.003 0.000 0.218 73 G C 1.589 176.328 174.900 -0.268 0.000 1.154 73 G CA 0.814 45.645 45.100 -0.447 0.000 0.767 73 G HN 0.630 nan 8.290 nan 0.000 0.552 74 A N 0.357 123.109 122.820 -0.114 0.000 2.015 74 A HA 0.116 4.438 4.320 0.003 0.000 0.219 74 A C 2.373 179.902 177.584 -0.092 0.000 1.163 74 A CA 1.109 53.103 52.037 -0.071 0.000 0.646 74 A CB -0.258 18.730 19.000 -0.020 0.000 0.806 74 A HN 0.406 nan 8.150 nan 0.000 0.448 75 I N -0.495 120.002 120.570 -0.121 0.000 2.193 75 I HA -0.213 3.958 4.170 0.003 0.000 0.240 75 I C 2.329 178.384 176.117 -0.104 0.000 1.084 75 I CA 0.941 62.192 61.300 -0.081 0.000 1.365 75 I CB -0.349 37.601 38.000 -0.084 0.000 1.064 75 I HN 0.268 nan 8.210 nan 0.000 0.410 76 L N 0.598 121.680 121.223 -0.235 0.000 2.043 76 L HA -0.262 4.080 4.340 0.003 0.000 0.212 76 L C 2.325 179.054 176.870 -0.234 0.000 1.075 76 L CA 1.655 56.370 54.840 -0.209 0.000 0.752 76 L CB -0.633 41.163 42.059 -0.439 0.000 0.891 76 L HN 0.219 nan 8.230 nan 0.000 0.432 77 K N -0.393 119.873 120.400 -0.223 0.000 2.504 77 K HA -0.084 4.238 4.320 0.003 0.000 0.195 77 K C 1.707 178.190 176.600 -0.195 0.000 1.036 77 K CA 0.444 56.627 56.287 -0.172 0.000 0.984 77 K CB 0.144 32.582 32.500 -0.104 0.000 0.788 77 K HN 0.127 nan 8.250 nan 0.000 0.488 78 K N 0.726 121.014 120.400 -0.187 0.000 2.418 78 K HA 0.027 4.349 4.320 0.003 0.000 0.195 78 K C -0.064 176.368 176.600 -0.280 0.000 1.035 78 K CA 0.315 56.514 56.287 -0.147 0.000 1.003 78 K CB 0.224 32.711 32.500 -0.022 0.000 0.793 78 K HN 0.026 nan 8.250 nan 0.000 0.494 79 K N 0.081 120.088 120.400 -0.654 0.000 3.393 79 K HA -0.234 4.088 4.320 0.003 0.000 0.272 79 K C 0.671 176.722 176.600 -0.915 0.000 1.004 79 K CA 0.225 55.569 56.287 -1.572 0.000 0.764 79 K CB -1.913 29.800 32.500 -1.313 0.000 1.373 79 K HN 0.491 nan 8.250 nan 0.000 0.458 80 G N -0.133 108.368 108.800 -0.499 0.000 2.328 80 G HA2 -0.372 3.590 3.960 0.003 0.000 0.256 80 G HA3 -0.372 3.590 3.960 0.003 0.000 0.256 80 G C 0.012 174.375 174.900 -0.895 0.000 1.014 80 G CA 0.737 45.513 45.100 -0.540 0.000 0.620 80 G HN 0.630 nan 8.290 nan 0.000 0.530 81 H N 1.255 120.107 119.070 -0.363 0.000 3.319 81 H HA 0.383 4.942 4.556 0.004 0.000 0.213 81 H C 1.427 176.667 175.328 -0.147 0.000 1.782 81 H CA 0.723 56.627 56.048 -0.241 0.000 1.339 81 H CB -0.855 28.810 29.762 -0.162 0.000 1.651 81 H HN 0.817 nan 8.280 nan 0.000 0.622 82 H N -1.217 117.817 119.070 -0.060 0.000 2.469 82 H HA 0.200 4.758 4.556 0.002 0.000 0.286 82 H C 0.350 175.672 175.328 -0.011 0.000 1.106 82 H CA -0.170 55.862 56.048 -0.025 0.000 1.055 82 H CB 0.468 30.219 29.762 -0.018 0.000 1.618 82 H HN 0.278 nan 8.280 nan 0.000 0.559 83 E N 2.232 122.534 120.200 0.170 0.000 2.038 83 E HA -0.163 4.189 4.350 0.003 0.000 0.195 83 E C 2.472 179.121 176.600 0.081 0.000 1.000 83 E CA 1.870 58.342 56.400 0.120 0.000 0.803 83 E CB -0.135 29.598 29.700 0.055 0.000 0.750 83 E HN 0.602 nan 8.360 nan 0.000 0.448 84 A N 0.653 123.513 122.820 0.065 0.000 1.972 84 A HA -0.196 4.126 4.320 0.003 0.000 0.219 84 A C 1.842 179.452 177.584 0.045 0.000 1.169 84 A CA 1.646 53.711 52.037 0.046 0.000 0.635 84 A CB -0.358 18.665 19.000 0.038 0.000 0.810 84 A HN 0.120 nan 8.150 nan 0.000 0.446 85 E N -0.622 119.610 120.200 0.053 0.000 2.122 85 E HA 0.045 4.396 4.350 0.003 0.000 0.190 85 E C 1.858 178.475 176.600 0.028 0.000 0.977 85 E CA 0.656 57.080 56.400 0.041 0.000 0.820 85 E CB -0.228 29.495 29.700 0.038 0.000 0.770 85 E HN 0.585 nan 8.360 nan 0.000 0.462 86 L N 0.417 121.647 121.223 0.012 0.000 2.270 86 L HA 0.003 4.345 4.340 0.003 0.000 0.210 86 L C 2.167 179.021 176.870 -0.027 0.000 1.104 86 L CA 0.960 55.771 54.840 -0.048 0.000 0.804 86 L CB 0.045 42.013 42.059 -0.152 0.000 0.937 86 L HN -0.006 nan 8.230 nan 0.000 0.450 87 K N 0.464 120.869 120.400 0.008 0.000 2.002 87 K HA -0.139 4.182 4.320 0.003 0.000 0.209 87 K C -0.480 176.135 176.600 0.026 0.000 1.048 87 K CA 1.743 58.039 56.287 0.015 0.000 0.930 87 K CB -1.134 31.380 32.500 0.024 0.000 0.714 87 K HN 0.277 nan 8.250 nan 0.000 0.438 88 P HA -0.147 nan 4.420 nan 0.000 0.218 88 P C 1.595 178.947 177.300 0.087 0.000 1.148 88 P CA 0.881 64.011 63.100 0.051 0.000 0.822 88 P CB -0.003 31.730 31.700 0.055 0.000 0.784 89 L N -0.873 120.400 121.223 0.084 0.000 2.056 89 L HA -0.125 4.217 4.340 0.003 0.000 0.207 89 L C 2.128 179.081 176.870 0.138 0.000 1.078 89 L CA 1.953 56.864 54.840 0.118 0.000 0.749 89 L CB -0.825 41.245 42.059 0.018 0.000 0.901 89 L HN -0.027 nan 8.230 nan 0.000 0.433 90 A N -0.741 122.116 122.820 0.061 0.000 1.929 90 A HA -0.206 4.115 4.320 0.003 0.000 0.216 90 A C 2.039 179.697 177.584 0.122 0.000 1.176 90 A CA 1.105 53.223 52.037 0.136 0.000 0.628 90 A CB -0.321 18.725 19.000 0.077 0.000 0.816 90 A HN 0.586 nan 8.150 nan 0.000 0.444 91 Q N 0.257 120.083 119.800 0.043 0.000 2.020 91 Q HA -0.169 4.173 4.340 0.003 0.000 0.202 91 Q C 2.508 178.444 176.000 -0.106 0.000 0.982 91 Q CA 2.067 57.843 55.803 -0.045 0.000 0.838 91 Q CB -0.424 28.299 28.738 -0.025 0.000 0.899 91 Q HN 0.821 nan 8.270 nan 0.000 0.423 92 S N 0.226 115.914 115.700 -0.020 0.000 2.382 92 S HA -0.193 4.279 4.470 0.003 0.000 0.228 92 S C 1.604 176.047 174.600 -0.262 0.000 1.027 92 S CA 1.369 59.471 58.200 -0.164 0.000 0.991 92 S CB -0.429 62.749 63.200 -0.037 0.000 0.823 92 S HN 0.402 nan 8.310 nan 0.000 0.469 93 H N 1.446 120.488 119.070 -0.047 0.000 2.462 93 H HA 0.435 4.993 4.556 0.003 0.000 0.292 93 H C 2.360 177.565 175.328 -0.204 0.000 1.049 93 H CA 0.999 57.083 56.048 0.061 0.000 1.334 93 H CB -0.401 29.503 29.762 0.236 0.000 1.404 93 H HN 0.590 nan 8.280 nan 0.000 0.544 94 A N -0.136 122.437 122.820 -0.411 0.000 1.855 94 A HA -0.114 4.208 4.320 0.003 0.000 0.213 94 A C 2.421 179.315 177.584 -1.150 0.000 1.195 94 A CA 1.874 53.215 52.037 -1.160 0.000 0.610 94 A CB -0.735 17.421 19.000 -1.408 0.000 0.837 94 A HN 0.525 nan 8.150 nan 0.000 0.444 95 T N -3.133 110.949 114.554 -0.787 0.000 3.033 95 T HA 0.120 4.472 4.350 0.003 0.000 0.248 95 T C 1.824 176.311 174.700 -0.356 0.000 1.040 95 T CA 1.308 63.063 62.100 -0.575 0.000 1.133 95 T CB 0.038 68.715 68.868 -0.319 0.000 0.895 95 T HN 0.386 nan 8.240 nan 0.000 0.465 96 K N -0.236 119.910 120.400 -0.425 0.000 2.161 96 K HA 0.071 4.392 4.320 0.003 0.000 0.205 96 K C 2.382 178.735 176.600 -0.410 0.000 1.035 96 K CA 0.385 56.410 56.287 -0.438 0.000 0.970 96 K CB 0.032 32.153 32.500 -0.631 0.000 0.866 96 K HN 0.271 nan 8.250 nan 0.000 0.461 97 H N 1.530 120.453 119.070 -0.245 0.000 2.470 97 H HA 0.088 4.646 4.556 0.003 0.000 0.289 97 H C -0.081 175.132 175.328 -0.191 0.000 1.033 97 H CA 0.824 56.718 56.048 -0.256 0.000 1.331 97 H CB 0.256 29.775 29.762 -0.404 0.000 1.414 97 H HN 0.123 nan 8.280 nan 0.000 0.545 98 K N 0.316 120.635 120.400 -0.135 0.000 3.372 98 K HA -0.130 4.192 4.320 0.003 0.000 0.272 98 K C -0.770 175.791 176.600 -0.065 0.000 1.037 98 K CA 0.220 56.436 56.287 -0.119 0.000 0.777 98 K CB -2.065 30.399 32.500 -0.060 0.000 1.347 98 K HN 0.220 nan 8.250 nan 0.000 0.460 99 I N 1.627 122.196 120.570 -0.001 0.000 2.306 99 I HA 0.210 4.382 4.170 0.003 0.000 0.288 99 I C -1.761 174.373 176.117 0.029 0.000 1.036 99 I CA -2.954 58.373 61.300 0.045 0.000 1.221 99 I CB 0.521 38.684 38.000 0.272 0.000 1.385 99 I HN -0.055 nan 8.210 nan 0.000 0.472 100 P HA 0.063 nan 4.420 nan 0.000 0.266 100 P C 1.384 178.620 177.300 -0.107 0.000 1.193 100 P CA -0.160 62.819 63.100 -0.201 0.000 0.770 100 P CB 1.048 32.446 31.700 -0.504 0.000 0.836 101 I N 1.447 121.977 120.570 -0.067 0.000 2.335 101 I HA -0.220 3.952 4.170 0.003 0.000 0.251 101 I C 2.026 178.035 176.117 -0.180 0.000 1.129 101 I CA 1.727 62.914 61.300 -0.188 0.000 1.402 101 I CB -0.945 36.917 38.000 -0.230 0.000 1.069 101 I HN 0.453 nan 8.210 nan 0.000 0.424 102 K N 0.921 121.198 120.400 -0.204 0.000 2.103 102 K HA -0.215 4.106 4.320 0.003 0.000 0.207 102 K C 2.035 178.278 176.600 -0.596 0.000 1.048 102 K CA 1.607 57.674 56.287 -0.366 0.000 0.930 102 K CB -0.356 31.970 32.500 -0.291 0.000 0.716 102 K HN 0.161 nan 8.250 nan 0.000 0.444 103 Y N 0.498 120.511 120.300 -0.479 0.000 2.352 103 Y HA -0.041 4.510 4.550 0.001 0.000 0.292 103 Y C 1.826 177.663 175.900 -0.105 0.000 1.136 103 Y CA 0.603 58.537 58.100 -0.278 0.000 1.227 103 Y CB -0.496 38.007 38.460 0.072 0.000 0.991 103 Y HN 0.002 nan 8.280 nan 0.000 0.545 104 L N -0.373 120.891 121.223 0.069 0.000 2.141 104 L HA -0.170 4.172 4.340 0.003 0.000 0.209 104 L C 2.427 179.335 176.870 0.063 0.000 1.094 104 L CA 1.478 56.380 54.840 0.104 0.000 0.763 104 L CB -0.472 41.620 42.059 0.055 0.000 0.908 104 L HN 0.185 nan 8.230 nan 0.000 0.437 105 E N 0.461 120.618 120.200 -0.072 0.000 2.077 105 E HA -0.216 4.136 4.350 0.003 0.000 0.193 105 E C 2.227 178.864 176.600 0.061 0.000 0.989 105 E CA 1.288 57.661 56.400 -0.045 0.000 0.800 105 E CB 0.012 29.628 29.700 -0.140 0.000 0.746 105 E HN 0.305 nan 8.360 nan 0.000 0.452 106 F N 1.059 120.988 119.950 -0.035 0.000 2.095 106 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 106 F C 2.423 178.221 175.800 -0.004 0.000 1.104 106 F CA 0.777 58.679 58.000 -0.164 0.000 1.232 106 F CB -0.849 37.901 39.000 -0.416 0.000 0.987 106 F HN 0.127 nan 8.300 nan 0.000 0.475 107 I N -0.972 119.741 120.570 0.238 0.000 2.546 107 I HA -0.235 3.937 4.170 0.003 0.000 0.255 107 I C 2.214 178.411 176.117 0.134 0.000 1.163 107 I CA 0.727 62.131 61.300 0.173 0.000 1.457 107 I CB -0.207 37.895 38.000 0.169 0.000 1.092 107 I HN 0.001 nan 8.210 nan 0.000 0.434 108 S N 0.817 116.599 115.700 0.136 0.000 2.359 108 S HA -0.191 4.281 4.470 0.003 0.000 0.224 108 S C 1.804 176.488 174.600 0.140 0.000 1.035 108 S CA 1.340 59.610 58.200 0.117 0.000 1.018 108 S CB -0.257 63.013 63.200 0.117 0.000 0.876 108 S HN 0.475 nan 8.310 nan 0.000 0.448 109 E N 1.478 121.776 120.200 0.163 0.000 2.118 109 E HA -0.071 4.281 4.350 0.003 0.000 0.195 109 E C 2.298 179.008 176.600 0.182 0.000 0.992 109 E CA 1.106 57.612 56.400 0.177 0.000 0.804 109 E CB -0.579 29.237 29.700 0.193 0.000 0.741 109 E HN 0.496 nan 8.360 nan 0.000 0.458 110 A N 1.112 124.027 122.820 0.159 0.000 1.902 110 A HA -0.138 4.184 4.320 0.003 0.000 0.217 110 A C 2.362 180.029 177.584 0.138 0.000 1.181 110 A CA 1.125 53.241 52.037 0.131 0.000 0.623 110 A CB -0.647 18.401 19.000 0.079 0.000 0.818 110 A HN 0.186 nan 8.150 nan 0.000 0.443 111 I N -0.525 120.115 120.570 0.116 0.000 2.208 111 I HA -0.267 3.905 4.170 0.003 0.000 0.245 111 I C 2.277 178.451 176.117 0.096 0.000 1.097 111 I CA 1.432 62.791 61.300 0.098 0.000 1.363 111 I CB -0.281 37.778 38.000 0.098 0.000 1.051 111 I HN 0.300 nan 8.210 nan 0.000 0.413 112 I N -0.338 120.330 120.570 0.162 0.000 2.353 112 I HA -0.284 3.888 4.170 0.003 0.000 0.248 112 I C 2.595 178.861 176.117 0.248 0.000 1.119 112 I CA 1.081 62.521 61.300 0.234 0.000 1.417 112 I CB -0.409 37.772 38.000 0.302 0.000 1.078 112 I HN 0.245 nan 8.210 nan 0.000 0.421 113 H N 0.586 119.745 119.070 0.149 0.000 2.319 113 H HA -0.160 4.396 4.556 0.001 0.000 0.299 113 H C 2.131 177.520 175.328 0.102 0.000 1.092 113 H CA 2.140 58.273 56.048 0.142 0.000 1.302 113 H CB -0.091 29.724 29.762 0.088 0.000 1.373 113 H HN 0.042 nan 8.280 nan 0.000 0.497 114 V N 0.538 120.472 119.914 0.032 0.000 2.453 114 V HA -0.197 3.924 4.120 0.003 0.000 0.247 114 V C 2.661 178.682 176.094 -0.122 0.000 1.048 114 V CA 1.520 63.788 62.300 -0.052 0.000 1.049 114 V CB -0.527 31.307 31.823 0.018 0.000 0.672 114 V HN 0.417 nan 8.190 nan 0.000 0.457 115 L N -0.370 120.758 121.223 -0.158 0.000 2.079 115 L HA -0.229 4.113 4.340 0.003 0.000 0.210 115 L C 2.588 179.279 176.870 -0.299 0.000 1.081 115 L CA 2.088 56.721 54.840 -0.344 0.000 0.752 115 L CB -0.827 40.626 42.059 -1.010 0.000 0.896 115 L HN 0.466 nan 8.230 nan 0.000 0.433 116 H N -0.118 118.847 119.070 -0.175 0.000 2.357 116 H HA -0.097 4.464 4.556 0.008 0.000 0.301 116 H C 2.412 177.706 175.328 -0.057 0.000 1.082 116 H CA 1.680 57.792 56.048 0.108 0.000 1.342 116 H CB 0.107 29.961 29.762 0.154 0.000 1.389 116 H HN 0.104 nan 8.280 nan 0.000 0.511 117 S N 0.077 115.555 115.700 -0.370 0.000 2.382 117 S HA -0.102 4.370 4.470 0.003 0.000 0.228 117 S C 1.984 176.366 174.600 -0.364 0.000 1.027 117 S CA 1.426 59.406 58.200 -0.368 0.000 0.991 117 S CB -0.036 62.987 63.200 -0.294 0.000 0.823 117 S HN 0.482 nan 8.310 nan 0.000 0.469 118 R N -0.284 119.968 120.500 -0.414 0.000 2.254 118 R HA 0.158 4.500 4.340 0.003 0.000 0.195 118 R C 0.115 175.935 176.300 -0.800 0.000 0.957 118 R CA 0.566 56.287 56.100 -0.632 0.000 1.024 118 R CB 0.216 30.025 30.300 -0.818 0.000 0.952 118 R HN 0.420 nan 8.270 nan 0.000 0.484 119 H N -0.402 118.586 119.070 -0.138 0.000 2.779 119 H HA 0.177 4.734 4.556 0.002 0.000 0.230 119 H C -1.994 173.340 175.328 0.010 0.000 1.365 119 H CA -1.622 54.392 56.048 -0.056 0.000 1.086 119 H CB 1.021 30.758 29.762 -0.042 0.000 2.038 119 H HN 0.008 nan 8.280 nan 0.000 0.558 120 P HA -0.178 nan 4.420 nan 0.000 0.216 120 P C 1.861 179.233 177.300 0.121 0.000 1.157 120 P CA 1.730 64.831 63.100 0.002 0.000 0.880 120 P CB -0.101 31.543 31.700 -0.094 0.000 0.791 121 G N -0.592 108.270 108.800 0.104 0.000 2.443 121 G HA2 -0.172 3.790 3.960 0.003 0.000 0.219 121 G HA3 -0.172 3.790 3.960 0.003 0.000 0.219 121 G C 1.147 176.143 174.900 0.159 0.000 1.131 121 G CA 0.638 45.805 45.100 0.112 0.000 0.775 121 G HN 0.250 nan 8.290 nan 0.000 0.547 122 D N -1.082 119.452 120.400 0.224 0.000 2.395 122 D HA 0.130 4.772 4.640 0.003 0.000 0.213 122 D C -0.512 176.008 176.300 0.367 0.000 1.110 122 D CA -0.261 53.905 54.000 0.277 0.000 0.835 122 D CB 0.524 41.481 40.800 0.261 0.000 0.965 122 D HN 0.227 nan 8.370 nan 0.000 0.505 123 F N 1.382 121.411 119.950 0.131 0.000 2.577 123 F HA 0.370 4.900 4.527 0.005 0.000 0.342 123 F C 0.778 176.676 175.800 0.164 0.000 1.479 123 F CA -0.817 57.272 58.000 0.148 0.000 1.110 123 F CB 0.485 39.589 39.000 0.174 0.000 1.306 123 F HN -0.245 nan 8.300 nan 0.000 0.554 124 G N 0.481 109.278 108.800 -0.005 0.000 2.570 124 G HA2 0.357 4.319 3.960 0.003 0.000 0.276 124 G HA3 0.357 4.319 3.960 0.003 0.000 0.276 124 G C 1.079 175.861 174.900 -0.197 0.000 1.346 124 G CA 0.012 45.083 45.100 -0.048 0.000 1.034 124 G HN 0.502 nan 8.290 nan 0.000 0.512 125 A N -0.303 122.435 122.820 -0.137 0.000 1.933 125 A HA -0.092 4.229 4.320 0.003 0.000 0.218 125 A C 2.036 179.516 177.584 -0.174 0.000 1.175 125 A CA 2.330 54.270 52.037 -0.161 0.000 0.628 125 A CB -0.507 18.434 19.000 -0.098 0.000 0.814 125 A HN 0.698 nan 8.150 nan 0.000 0.444 126 D N 0.294 120.613 120.400 -0.134 0.000 2.149 126 D HA 0.015 4.657 4.640 0.003 0.000 0.201 126 D C 1.863 178.080 176.300 -0.139 0.000 0.972 126 D CA 1.385 55.318 54.000 -0.112 0.000 0.835 126 D CB -0.732 40.024 40.800 -0.073 0.000 0.966 126 D HN 0.366 nan 8.370 nan 0.000 0.476 127 A N 0.823 123.535 122.820 -0.179 0.000 1.873 127 A HA -0.207 4.115 4.320 0.003 0.000 0.215 127 A C 2.329 179.664 177.584 -0.414 0.000 1.186 127 A CA 1.656 53.574 52.037 -0.199 0.000 0.616 127 A CB -0.770 18.162 19.000 -0.112 0.000 0.823 127 A HN 0.247 nan 8.150 nan 0.000 0.442 128 Q N -0.529 118.808 119.800 -0.771 0.000 2.096 128 Q HA -0.119 4.223 4.340 0.003 0.000 0.204 128 Q C 2.178 178.038 176.000 -0.234 0.000 0.982 128 Q CA 1.355 56.719 55.803 -0.731 0.000 0.850 128 Q CB -0.517 27.867 28.738 -0.591 0.000 0.901 128 Q HN 0.685 nan 8.270 nan 0.000 0.422 129 G N 0.778 109.462 108.800 -0.192 0.000 2.446 129 G HA2 -0.278 3.684 3.960 0.003 0.000 0.217 129 G HA3 -0.278 3.684 3.960 0.003 0.000 0.217 129 G C 1.503 176.344 174.900 -0.098 0.000 1.168 129 G CA 0.940 45.972 45.100 -0.114 0.000 0.771 129 G HN 0.440 nan 8.290 nan 0.000 0.551 130 A N 0.066 122.821 122.820 -0.109 0.000 1.902 130 A HA 0.011 4.333 4.320 0.003 0.000 0.217 130 A C 2.335 179.862 177.584 -0.095 0.000 1.181 130 A CA 2.287 54.247 52.037 -0.128 0.000 0.623 130 A CB -0.361 18.573 19.000 -0.109 0.000 0.818 130 A HN 0.396 nan 8.150 nan 0.000 0.443 131 M N 0.319 119.930 119.600 0.018 0.000 2.132 131 M HA -0.097 4.385 4.480 0.003 0.000 0.263 131 M C 1.693 178.038 176.300 0.076 0.000 1.065 131 M CA 2.061 57.434 55.300 0.123 0.000 1.122 131 M CB -0.776 32.057 32.600 0.388 0.000 1.365 131 M HN 0.487 nan 8.290 nan 0.000 0.411 132 N N 0.021 118.754 118.700 0.055 0.000 2.069 132 N HA -0.173 4.569 4.740 0.003 0.000 0.191 132 N C 1.507 177.020 175.510 0.005 0.000 1.031 132 N CA 1.831 54.906 53.050 0.042 0.000 0.852 132 N CB -0.080 38.421 38.487 0.024 0.000 1.018 132 N HN 0.418 nan 8.380 nan 0.000 0.423 133 K N -0.213 120.158 120.400 -0.048 0.000 2.032 133 K HA -0.100 4.221 4.320 0.003 0.000 0.209 133 K C 2.049 178.597 176.600 -0.086 0.000 1.048 133 K CA 1.378 57.614 56.287 -0.084 0.000 0.927 133 K CB -0.298 32.108 32.500 -0.157 0.000 0.712 133 K HN 0.278 nan 8.250 nan 0.000 0.441 134 A N 1.350 124.091 122.820 -0.132 0.000 1.902 134 A HA -0.143 4.179 4.320 0.003 0.000 0.217 134 A C 2.125 179.761 177.584 0.087 0.000 1.181 134 A CA 1.319 53.314 52.037 -0.071 0.000 0.623 134 A CB -0.635 18.314 19.000 -0.085 0.000 0.818 134 A HN 0.169 nan 8.150 nan 0.000 0.443 135 L N -0.815 120.448 121.223 0.067 0.000 2.093 135 L HA -0.175 4.167 4.340 0.003 0.000 0.208 135 L C 2.583 179.558 176.870 0.174 0.000 1.085 135 L CA 1.380 56.288 54.840 0.114 0.000 0.755 135 L CB -0.612 41.492 42.059 0.075 0.000 0.904 135 L HN 0.478 nan 8.230 nan 0.000 0.435 136 E N 0.098 120.356 120.200 0.097 0.000 2.077 136 E HA -0.269 4.083 4.350 0.003 0.000 0.193 136 E C 2.118 178.765 176.600 0.079 0.000 0.989 136 E CA 1.195 57.636 56.400 0.068 0.000 0.800 136 E CB -0.170 29.548 29.700 0.030 0.000 0.746 136 E HN 0.255 nan 8.360 nan 0.000 0.452 137 L N 0.740 122.030 121.223 0.112 0.000 2.046 137 L HA -0.163 4.179 4.340 0.003 0.000 0.208 137 L C 2.121 179.096 176.870 0.174 0.000 1.077 137 L CA 1.537 56.468 54.840 0.151 0.000 0.747 137 L CB -0.633 41.561 42.059 0.225 0.000 0.896 137 L HN 0.080 nan 8.230 nan 0.000 0.432 138 F N 0.380 120.349 119.950 0.032 0.000 2.095 138 F HA -0.223 4.304 4.527 0.001 0.000 0.298 138 F C 2.582 178.316 175.800 -0.110 0.000 1.104 138 F CA 1.817 59.763 58.000 -0.090 0.000 1.232 138 F CB -0.350 38.590 39.000 -0.100 0.000 0.987 138 F HN 0.004 nan 8.300 nan 0.000 0.475 139 R N 0.358 120.782 120.500 -0.127 0.000 2.081 139 R HA -0.168 4.174 4.340 0.003 0.000 0.235 139 R C 2.442 178.595 176.300 -0.246 0.000 1.131 139 R CA 1.598 57.551 56.100 -0.246 0.000 0.960 139 R CB -0.442 29.820 30.300 -0.062 0.000 0.856 139 R HN 0.335 nan 8.270 nan 0.000 0.436 140 K N 0.637 120.961 120.400 -0.128 0.000 2.062 140 K HA -0.138 4.183 4.320 0.003 0.000 0.205 140 K C 1.108 177.644 176.600 -0.108 0.000 1.051 140 K CA 1.685 57.917 56.287 -0.092 0.000 0.941 140 K CB 0.114 32.597 32.500 -0.029 0.000 0.719 140 K HN 0.001 nan 8.250 nan 0.000 0.440 141 D N 0.900 121.236 120.400 -0.106 0.000 2.183 141 D HA -0.100 4.542 4.640 0.003 0.000 0.203 141 D C 1.886 178.073 176.300 -0.189 0.000 0.969 141 D CA 0.646 54.593 54.000 -0.089 0.000 0.842 141 D CB 0.055 40.873 40.800 0.030 0.000 0.957 141 D HN 0.200 nan 8.370 nan 0.000 0.484 142 I N 1.024 121.376 120.570 -0.364 0.000 2.252 142 I HA -0.163 4.008 4.170 0.003 0.000 0.245 142 I C 2.345 178.230 176.117 -0.386 0.000 1.102 142 I CA 0.649 61.684 61.300 -0.442 0.000 1.385 142 I CB -0.909 36.657 38.000 -0.724 0.000 1.064 142 I HN -0.100 nan 8.210 nan 0.000 0.414 143 A N 0.908 123.516 122.820 -0.354 0.000 1.933 143 A HA -0.105 4.217 4.320 0.003 0.000 0.218 143 A C 2.572 180.116 177.584 -0.066 0.000 1.175 143 A CA 1.777 53.662 52.037 -0.254 0.000 0.628 143 A CB -0.612 18.278 19.000 -0.183 0.000 0.814 143 A HN 0.416 nan 8.150 nan 0.000 0.444 144 A N -0.349 122.435 122.820 -0.059 0.000 1.902 144 A HA -0.122 4.200 4.320 0.003 0.000 0.217 144 A C 2.040 179.646 177.584 0.037 0.000 1.181 144 A CA 2.089 54.122 52.037 -0.006 0.000 0.623 144 A CB -0.339 18.652 19.000 -0.015 0.000 0.818 144 A HN 0.343 nan 8.150 nan 0.000 0.443 145 K N -1.001 119.425 120.400 0.044 0.000 2.097 145 K HA -0.044 4.278 4.320 0.003 0.000 0.205 145 K C 1.673 178.393 176.600 0.200 0.000 1.050 145 K CA 1.111 57.456 56.287 0.096 0.000 0.938 145 K CB -0.729 31.820 32.500 0.082 0.000 0.718 145 K HN 0.554 nan 8.250 nan 0.000 0.442 146 Y N 1.329 121.620 120.300 -0.015 0.000 2.128 146 Y HA -0.192 4.361 4.550 0.005 0.000 0.284 146 Y C 2.279 178.226 175.900 0.079 0.000 1.154 146 Y CA 1.300 59.422 58.100 0.036 0.000 1.149 146 Y CB -0.356 38.111 38.460 0.012 0.000 0.976 146 Y HN 0.063 nan 8.280 nan 0.000 0.505 147 K N 0.397 120.916 120.400 0.198 0.000 2.057 147 K HA -0.235 4.087 4.320 0.003 0.000 0.206 147 K C 2.176 178.822 176.600 0.077 0.000 1.050 147 K CA 1.583 57.936 56.287 0.109 0.000 0.935 147 K CB -0.193 32.345 32.500 0.064 0.000 0.715 147 K HN 0.384 nan 8.250 nan 0.000 0.439 148 E N 0.618 120.864 120.200 0.076 0.000 2.049 148 E HA -0.226 4.126 4.350 0.003 0.000 0.198 148 E C 1.819 178.454 176.600 0.058 0.000 1.007 148 E CA 1.509 57.941 56.400 0.054 0.000 0.809 148 E CB -0.081 29.649 29.700 0.050 0.000 0.749 148 E HN 0.347 nan 8.360 nan 0.000 0.450 149 L N -0.884 120.400 121.223 0.101 0.000 2.554 149 L HA 0.126 4.468 4.340 0.003 0.000 0.226 149 L C 1.380 178.308 176.870 0.097 0.000 1.137 149 L CA 0.522 55.441 54.840 0.132 0.000 0.863 149 L CB 0.301 42.474 42.059 0.190 0.000 0.985 149 L HN 0.513 nan 8.230 nan 0.000 0.451 150 G N -1.297 107.521 108.800 0.030 0.000 2.131 150 G HA2 -0.281 3.681 3.960 0.003 0.000 0.201 150 G HA3 -0.281 3.681 3.960 0.003 0.000 0.201 150 G C -0.286 174.429 174.900 -0.308 0.000 1.000 150 G CA -0.686 44.328 45.100 -0.142 0.000 0.680 150 G HN 0.198 nan 8.290 nan 0.000 0.514 151 Y N 1.017 121.272 120.300 -0.076 0.000 2.353 151 Y HA 0.467 5.018 4.550 0.002 0.000 0.340 151 Y C 0.878 176.770 175.900 -0.014 0.000 0.972 151 Y CA -0.353 57.678 58.100 -0.116 0.000 1.157 151 Y CB 1.373 39.627 38.460 -0.343 0.000 1.157 151 Y HN 0.556 nan 8.280 nan 0.000 0.495 152 Q N 0.671 120.510 119.800 0.066 0.000 2.879 152 Q HA -0.091 4.251 4.340 0.003 0.000 0.094 152 Q C -0.342 175.707 176.000 0.081 0.000 1.512 152 Q CA 1.199 57.040 55.803 0.063 0.000 0.451 152 Q CB -1.343 27.436 28.738 0.070 0.000 0.650 152 Q HN 0.796 nan 8.270 nan 0.000 0.326 153 G N 0.000 108.823 108.800 0.038 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 153 G CA 0.000 45.116 45.100 0.026 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925