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 3ab4_1_L DATA FIRST_RESID 2 DATA SEQUENCE EEAVLTGVAT DKSEAKVTVL GISDKPGEAA KVFRALADAE INIDMVLQNV DATA SEQUENCE FSVEDGTTDI TFTCPRSDGR RAMEILKKLQ VXXNWTNVLY DDQVGKVSLV DATA SEQUENCE GAGMKSHPGV TAEFMEALRD VNVNIELIST SEIRISVLIR EDDLDAAARA DATA SEQUENCE LHEQFQLG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.701 176.600 0.168 0.000 1.382 2 E CA 0.000 56.429 56.400 0.048 0.000 0.976 2 E CB 0.000 29.714 29.700 0.023 0.000 0.812 3 E N 0.445 120.737 120.200 0.152 0.000 2.204 3 E HA 0.840 5.190 4.350 -0.000 0.000 0.276 3 E C 0.149 176.811 176.600 0.104 0.000 0.974 3 E CA -0.556 55.937 56.400 0.154 0.000 0.815 3 E CB 2.164 31.904 29.700 0.067 0.000 1.119 3 E HN 1.079 nan 8.360 nan 0.000 0.393 4 A N 2.191 124.996 122.820 -0.025 0.000 2.423 4 A HA 0.702 5.022 4.320 -0.000 0.000 0.304 4 A C -1.279 176.243 177.584 -0.103 0.000 1.104 4 A CA -0.842 51.139 52.037 -0.093 0.000 0.757 4 A CB 2.306 21.167 19.000 -0.231 0.000 1.313 4 A HN 0.504 nan 8.150 nan 0.000 0.423 5 V N 1.761 121.632 119.914 -0.071 0.000 2.808 5 V HA 0.609 4.729 4.120 -0.000 0.000 0.308 5 V C -1.588 174.470 176.094 -0.060 0.000 1.099 5 V CA -0.621 61.645 62.300 -0.057 0.000 0.920 5 V CB 1.689 33.493 31.823 -0.032 0.000 1.014 5 V HN 0.781 nan 8.190 nan 0.000 0.425 6 L N 6.037 127.225 121.223 -0.058 0.000 2.287 6 L HA 0.530 4.870 4.340 -0.000 0.000 0.287 6 L C 1.154 177.999 176.870 -0.041 0.000 1.022 6 L CA -0.031 54.764 54.840 -0.074 0.000 0.814 6 L CB 1.755 43.754 42.059 -0.101 0.000 1.217 6 L HN 0.880 nan 8.230 nan 0.000 0.420 7 T N -1.750 112.779 114.554 -0.042 0.000 2.990 7 T HA 0.444 4.794 4.350 -0.000 0.000 0.249 7 T C 0.647 175.346 174.700 -0.001 0.000 1.039 7 T CA 0.288 62.379 62.100 -0.016 0.000 1.036 7 T CB 0.834 69.694 68.868 -0.015 0.000 0.994 7 T HN 0.739 nan 8.240 nan 0.000 0.489 8 G N 0.386 109.176 108.800 -0.018 0.000 2.356 8 G HA2 0.451 4.411 3.960 -0.000 0.000 0.294 8 G HA3 0.451 4.411 3.960 -0.000 0.000 0.294 8 G C -1.974 172.896 174.900 -0.051 0.000 1.423 8 G CA -0.156 44.946 45.100 0.004 0.000 0.806 8 G HN 0.822 nan 8.290 nan 0.000 0.527 9 V N -0.608 119.262 119.914 -0.074 0.000 2.540 9 V HA 0.930 5.050 4.120 -0.000 0.000 0.302 9 V C -0.014 176.049 176.094 -0.052 0.000 1.035 9 V CA 0.171 62.383 62.300 -0.146 0.000 0.873 9 V CB 1.041 32.636 31.823 -0.380 0.000 0.992 9 V HN 2.218 nan 8.190 nan 0.000 0.428 10 A N 4.160 126.969 122.820 -0.019 0.000 2.365 10 A HA 0.870 5.190 4.320 -0.000 0.000 0.318 10 A C -0.121 177.476 177.584 0.022 0.000 1.091 10 A CA -0.572 51.475 52.037 0.016 0.000 0.763 10 A CB 2.038 21.048 19.000 0.016 0.000 1.248 10 A HN 0.951 nan 8.150 nan 0.000 0.442 11 T N 0.608 115.181 114.554 0.032 0.000 2.885 11 T HA 0.636 4.986 4.350 -0.000 0.000 0.285 11 T C -1.639 173.080 174.700 0.031 0.000 1.019 11 T CA -0.107 62.013 62.100 0.033 0.000 1.010 11 T CB 1.280 70.172 68.868 0.040 0.000 1.022 11 T HN 0.768 nan 8.240 nan 0.000 0.466 12 D N 0.870 121.288 120.400 0.030 0.000 2.937 12 D HA 0.350 4.990 4.640 -0.000 0.000 0.215 12 D C -0.641 175.675 176.300 0.028 0.000 1.274 12 D CA -0.563 53.454 54.000 0.029 0.000 0.869 12 D CB 0.933 41.750 40.800 0.028 0.000 1.675 12 D HN 0.492 nan 8.370 nan 0.000 0.538 13 K N 0.592 121.008 120.400 0.026 0.000 2.972 13 K HA 0.286 4.606 4.320 -0.000 0.000 0.209 13 K C 0.157 176.773 176.600 0.027 0.000 1.128 13 K CA -0.414 55.888 56.287 0.025 0.000 1.024 13 K CB 0.502 33.015 32.500 0.022 0.000 0.754 13 K HN 0.128 nan 8.250 nan 0.000 0.454 14 S N -0.743 114.974 115.700 0.029 0.000 2.540 14 S HA 0.155 4.625 4.470 -0.000 0.000 0.218 14 S C -0.058 174.564 174.600 0.037 0.000 0.977 14 S CA -0.494 57.725 58.200 0.031 0.000 0.918 14 S CB -0.129 63.089 63.200 0.030 0.000 0.806 14 S HN 0.408 nan 8.310 nan 0.000 0.496 15 E N 0.678 120.901 120.200 0.038 0.000 2.235 15 E HA 0.736 5.086 4.350 -0.000 0.000 0.265 15 E C -0.794 175.831 176.600 0.043 0.000 0.940 15 E CA -0.928 55.498 56.400 0.043 0.000 0.819 15 E CB 2.084 31.809 29.700 0.042 0.000 1.206 15 E HN 0.354 nan 8.360 nan 0.000 0.409 16 A N 1.820 124.670 122.820 0.049 0.000 2.294 16 A HA 0.516 4.836 4.320 -0.000 0.000 0.330 16 A C -0.617 176.964 177.584 -0.004 0.000 1.133 16 A CA -0.540 51.529 52.037 0.054 0.000 0.836 16 A CB 0.995 20.064 19.000 0.116 0.000 1.190 16 A HN 0.514 nan 8.150 nan 0.000 0.492 17 K N 0.486 120.869 120.400 -0.027 0.000 2.244 17 K HA 0.586 4.906 4.320 -0.000 0.000 0.260 17 K C -1.427 175.069 176.600 -0.173 0.000 0.951 17 K CA -0.477 55.743 56.287 -0.111 0.000 0.826 17 K CB 1.713 34.170 32.500 -0.070 0.000 1.108 17 K HN 0.785 nan 8.250 nan 0.000 0.433 18 V N 2.709 122.363 119.914 -0.434 0.000 2.588 18 V HA 0.586 4.706 4.120 -0.000 0.000 0.304 18 V C -1.465 174.385 176.094 -0.407 0.000 1.042 18 V CA -0.093 61.941 62.300 -0.445 0.000 0.877 18 V CB 2.011 33.503 31.823 -0.552 0.000 0.996 18 V HN 0.852 nan 8.190 nan 0.000 0.425 19 T N 6.021 120.478 114.554 -0.163 0.000 2.809 19 T HA 0.490 4.840 4.350 -0.000 0.000 0.284 19 T C -0.489 174.177 174.700 -0.056 0.000 0.992 19 T CA -0.301 61.746 62.100 -0.089 0.000 0.957 19 T CB 1.366 70.198 68.868 -0.061 0.000 0.942 19 T HN 0.664 nan 8.240 nan 0.000 0.439 20 V N 5.590 125.447 119.914 -0.095 0.000 2.368 20 V HA 0.299 4.419 4.120 -0.000 0.000 0.266 20 V C 0.120 176.066 176.094 -0.247 0.000 1.045 20 V CA -0.541 61.620 62.300 -0.232 0.000 0.899 20 V CB 0.322 31.810 31.823 -0.559 0.000 1.006 20 V HN 0.730 nan 8.190 nan 0.000 0.470 21 L N 4.601 125.744 121.223 -0.134 0.000 2.276 21 L HA 0.620 4.960 4.340 -0.000 0.000 0.286 21 L C 1.108 177.926 176.870 -0.087 0.000 1.061 21 L CA 0.018 54.810 54.840 -0.081 0.000 0.807 21 L CB 1.207 43.263 42.059 -0.006 0.000 1.177 21 L HN 0.897 nan 8.230 nan 0.000 0.429 22 G N 4.022 112.766 108.800 -0.094 0.000 2.291 22 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.271 22 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.271 22 G C -0.356 174.495 174.900 -0.081 0.000 1.099 22 G CA -0.128 44.953 45.100 -0.032 0.000 0.919 22 G HN 0.590 nan 8.290 nan 0.000 0.496 23 I N 1.250 121.661 120.570 -0.264 0.000 2.472 23 I HA 0.555 4.724 4.170 -0.000 0.000 0.290 23 I C 1.079 177.171 176.117 -0.041 0.000 1.016 23 I CA -0.094 61.019 61.300 -0.312 0.000 1.348 23 I CB 1.028 38.708 38.000 -0.534 0.000 1.417 23 I HN 0.498 nan 8.210 nan 0.000 0.521 24 S N 4.265 120.008 115.700 0.072 0.000 2.528 24 S HA 0.104 4.574 4.470 -0.000 0.000 0.277 24 S C -0.007 174.606 174.600 0.021 0.000 1.297 24 S CA -0.700 57.536 58.200 0.060 0.000 1.052 24 S CB 1.093 64.344 63.200 0.085 0.000 0.917 24 S HN 0.669 nan 8.310 nan 0.000 0.492 25 D N 2.537 122.930 120.400 -0.012 0.000 2.801 25 D HA 0.196 4.836 4.640 -0.000 0.000 0.232 25 D C 0.131 176.388 176.300 -0.071 0.000 1.128 25 D CA -0.229 53.743 54.000 -0.048 0.000 1.003 25 D CB -0.389 40.349 40.800 -0.103 0.000 1.110 25 D HN 0.730 nan 8.370 nan 0.000 0.477 26 K N 0.027 120.411 120.400 -0.028 0.000 2.443 26 K HA 0.704 5.024 4.320 -0.000 0.000 0.251 26 K C -2.992 173.607 176.600 -0.003 0.000 0.972 26 K CA -2.049 54.222 56.287 -0.026 0.000 0.833 26 K CB 1.233 33.723 32.500 -0.016 0.000 1.317 26 K HN -0.219 nan 8.250 nan 0.000 0.441 27 P HA 0.066 nan 4.420 nan 0.000 0.269 27 P C 0.552 177.864 177.300 0.021 0.000 1.209 27 P CA 1.098 64.202 63.100 0.008 0.000 0.776 27 P CB 0.617 32.318 31.700 0.001 0.000 0.876 28 G N 1.593 110.412 108.800 0.031 0.000 2.258 28 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.233 28 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.233 28 G C 1.151 176.087 174.900 0.060 0.000 1.006 28 G CA -0.051 45.074 45.100 0.041 0.000 0.620 28 G HN 0.506 nan 8.290 nan 0.000 0.511 29 E N 0.683 120.921 120.200 0.064 0.000 2.072 29 E HA 0.097 4.447 4.350 -0.000 0.000 0.190 29 E C 2.921 179.568 176.600 0.078 0.000 0.982 29 E CA 1.360 57.813 56.400 0.089 0.000 0.803 29 E CB -0.547 29.204 29.700 0.086 0.000 0.755 29 E HN 0.800 nan 8.360 nan 0.000 0.453 30 A N 1.844 124.710 122.820 0.076 0.000 1.908 30 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 30 A C 2.461 180.154 177.584 0.181 0.000 1.181 30 A CA 2.112 54.225 52.037 0.127 0.000 0.627 30 A CB -0.641 18.482 19.000 0.205 0.000 0.818 30 A HN 0.264 nan 8.150 nan 0.000 0.445 31 A N -0.156 122.752 122.820 0.146 0.000 1.917 31 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 31 A C 2.099 179.739 177.584 0.093 0.000 1.182 31 A CA 2.050 54.165 52.037 0.130 0.000 0.633 31 A CB -0.504 18.544 19.000 0.080 0.000 0.819 31 A HN 0.575 nan 8.150 nan 0.000 0.448 32 K N -0.618 119.825 120.400 0.072 0.000 2.020 32 K HA -0.128 4.192 4.320 -0.000 0.000 0.212 32 K C 1.900 178.513 176.600 0.022 0.000 1.050 32 K CA 1.667 57.990 56.287 0.060 0.000 0.929 32 K CB -0.482 32.076 32.500 0.097 0.000 0.714 32 K HN 0.315 nan 8.250 nan 0.000 0.443 33 V N 0.636 120.520 119.914 -0.051 0.000 2.295 33 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 33 V C 2.007 177.883 176.094 -0.363 0.000 1.049 33 V CA 1.806 63.962 62.300 -0.241 0.000 1.024 33 V CB -0.510 30.963 31.823 -0.582 0.000 0.648 33 V HN 0.172 nan 8.190 nan 0.000 0.447 34 F N -0.724 119.179 119.950 -0.080 0.000 2.335 34 F HA 0.066 4.593 4.527 -0.000 0.000 0.296 34 F C 2.503 178.251 175.800 -0.086 0.000 1.091 34 F CA 0.693 58.611 58.000 -0.137 0.000 1.399 34 F CB -0.555 38.364 39.000 -0.135 0.000 1.067 34 F HN -0.072 nan 8.300 nan 0.000 0.520 35 R N 1.134 121.692 120.500 0.096 0.000 2.080 35 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 35 R C 2.342 178.655 176.300 0.022 0.000 1.137 35 R CA 1.652 57.783 56.100 0.052 0.000 0.943 35 R CB -1.175 29.149 30.300 0.040 0.000 0.846 35 R HN 0.284 nan 8.270 nan 0.000 0.431 36 A N 1.096 123.918 122.820 0.004 0.000 1.859 36 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 36 A C 2.192 179.771 177.584 -0.008 0.000 1.198 36 A CA 1.553 53.588 52.037 -0.005 0.000 0.629 36 A CB -0.705 18.290 19.000 -0.008 0.000 0.830 36 A HN 0.233 nan 8.150 nan 0.000 0.446 37 L N -0.441 120.763 121.223 -0.031 0.000 2.042 37 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 37 L C 3.021 179.892 176.870 0.001 0.000 1.076 37 L CA 1.981 56.803 54.840 -0.029 0.000 0.749 37 L CB -1.556 40.438 42.059 -0.108 0.000 0.893 37 L HN 0.444 nan 8.230 nan 0.000 0.432 38 A N -0.721 122.108 122.820 0.015 0.000 1.902 38 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 38 A C 2.013 179.604 177.584 0.012 0.000 1.181 38 A CA 1.772 53.820 52.037 0.018 0.000 0.623 38 A CB -0.578 18.438 19.000 0.026 0.000 0.818 38 A HN 0.401 nan 8.150 nan 0.000 0.443 39 D N 0.171 120.577 120.400 0.010 0.000 2.144 39 D HA -0.035 4.605 4.640 -0.000 0.000 0.199 39 D C 2.010 178.314 176.300 0.007 0.000 0.984 39 D CA 1.423 55.427 54.000 0.007 0.000 0.834 39 D CB -0.383 40.420 40.800 0.005 0.000 0.955 39 D HN 0.439 nan 8.370 nan 0.000 0.465 40 A N 0.234 123.058 122.820 0.007 0.000 2.209 40 A HA -0.060 4.260 4.320 -0.000 0.000 0.212 40 A C 0.809 178.400 177.584 0.012 0.000 1.158 40 A CA 0.851 52.894 52.037 0.009 0.000 0.742 40 A CB -0.274 18.732 19.000 0.011 0.000 0.790 40 A HN 0.113 nan 8.150 nan 0.000 0.472 41 E N -2.025 118.183 120.200 0.012 0.000 2.553 41 E HA -0.169 4.181 4.350 -0.000 0.000 0.264 41 E C -0.616 175.996 176.600 0.020 0.000 1.068 41 E CA 0.485 56.893 56.400 0.014 0.000 0.774 41 E CB -2.217 27.489 29.700 0.011 0.000 1.349 41 E HN 0.650 nan 8.360 nan 0.000 0.404 42 I N 1.350 121.936 120.570 0.026 0.000 2.312 42 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 42 I C 0.907 177.052 176.117 0.046 0.000 1.031 42 I CA -0.122 61.203 61.300 0.043 0.000 1.293 42 I CB 0.834 38.870 38.000 0.060 0.000 1.403 42 I HN 0.145 nan 8.210 nan 0.000 0.484 43 N N 7.052 125.781 118.700 0.048 0.000 2.415 43 N HA 0.183 4.923 4.740 -0.000 0.000 0.250 43 N C -0.382 175.169 175.510 0.068 0.000 1.127 43 N CA -0.666 52.409 53.050 0.043 0.000 0.945 43 N CB 0.495 39.001 38.487 0.032 0.000 1.196 43 N HN 0.369 nan 8.380 nan 0.000 0.499 44 I N 2.740 123.349 120.570 0.065 0.000 2.696 44 I HA -0.022 4.148 4.170 -0.000 0.000 0.284 44 I C 1.208 177.372 176.117 0.077 0.000 1.129 44 I CA 0.310 61.676 61.300 0.111 0.000 1.410 44 I CB 1.158 39.197 38.000 0.065 0.000 1.399 44 I HN 0.592 nan 8.210 nan 0.000 0.579 45 D N 3.600 124.068 120.400 0.113 0.000 2.931 45 D HA 0.250 4.890 4.640 -0.000 0.000 0.241 45 D C 0.248 176.588 176.300 0.066 0.000 1.494 45 D CA 0.342 54.383 54.000 0.067 0.000 1.260 45 D CB 0.185 41.024 40.800 0.065 0.000 0.953 45 D HN 0.309 nan 8.370 nan 0.000 0.240 46 M N 0.818 120.471 119.600 0.090 0.000 2.243 46 M HA 0.349 4.829 4.480 -0.000 0.000 0.341 46 M C -0.718 175.658 176.300 0.126 0.000 1.130 46 M CA -0.219 55.126 55.300 0.075 0.000 1.162 46 M CB 1.859 34.497 32.600 0.063 0.000 1.497 46 M HN -0.100 nan 8.290 nan 0.000 0.456 47 V N 4.340 124.300 119.914 0.078 0.000 2.623 47 V HA 0.553 4.673 4.120 -0.000 0.000 0.304 47 V C -0.958 175.184 176.094 0.080 0.000 1.054 47 V CA -0.662 61.709 62.300 0.117 0.000 0.882 47 V CB 2.161 33.971 31.823 -0.021 0.000 1.002 47 V HN 0.761 nan 8.190 nan 0.000 0.424 48 L N 4.346 125.637 121.223 0.114 0.000 2.439 48 L HA 0.642 4.982 4.340 -0.000 0.000 0.270 48 L C -0.844 176.070 176.870 0.074 0.000 0.972 48 L CA -0.117 54.763 54.840 0.067 0.000 0.836 48 L CB 1.850 43.935 42.059 0.044 0.000 1.255 48 L HN 0.824 nan 8.230 nan 0.000 0.404 49 Q N 4.566 124.400 119.800 0.057 0.000 2.290 49 Q HA 0.365 4.705 4.340 -0.000 0.000 0.269 49 Q C -1.518 174.504 176.000 0.036 0.000 1.016 49 Q CA -0.405 55.429 55.803 0.052 0.000 0.754 49 Q CB 2.031 30.810 28.738 0.068 0.000 1.247 49 Q HN 0.821 nan 8.270 nan 0.000 0.451 50 N N 1.103 119.818 118.700 0.026 0.000 2.566 50 N HA 0.483 5.223 4.740 -0.000 0.000 0.299 50 N C -0.168 175.359 175.510 0.028 0.000 1.277 50 N CA -0.598 52.461 53.050 0.015 0.000 0.965 50 N CB 1.058 39.542 38.487 -0.004 0.000 1.142 50 N HN 0.434 nan 8.380 nan 0.000 0.596 51 V N 0.164 120.079 119.914 0.001 0.000 3.139 51 V HA 0.197 4.317 4.120 -0.000 0.000 0.307 51 V C 0.199 176.291 176.094 -0.003 0.000 1.095 51 V CA -0.532 61.764 62.300 -0.005 0.000 1.160 51 V CB -0.476 31.258 31.823 -0.147 0.000 1.003 51 V HN 0.538 nan 8.190 nan 0.000 0.489 52 F N 1.873 121.820 119.950 -0.005 0.000 2.435 52 F HA 0.636 5.163 4.527 -0.000 0.000 0.316 52 F C 0.759 176.557 175.800 -0.003 0.000 1.220 52 F CA -0.208 57.789 58.000 -0.005 0.000 1.241 52 F CB 0.203 39.202 39.000 -0.002 0.000 1.234 52 F HN 0.782 nan 8.300 nan 0.000 0.569 53 S N 1.818 117.567 115.700 0.081 0.000 2.429 53 S HA 0.383 4.853 4.470 -0.000 0.000 0.302 53 S C 0.792 175.507 174.600 0.193 0.000 1.115 53 S CA -0.326 57.869 58.200 -0.009 0.000 1.095 53 S CB 1.057 64.272 63.200 0.024 0.000 0.987 53 S HN 1.105 nan 8.310 nan 0.000 0.474 54 V N 1.711 121.671 119.914 0.076 0.000 2.332 54 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 54 V C 2.117 178.313 176.094 0.172 0.000 1.055 54 V CA 1.973 64.429 62.300 0.260 0.000 1.038 54 V CB -1.532 30.372 31.823 0.134 0.000 0.651 54 V HN 0.796 nan 8.190 nan 0.000 0.450 55 E N 1.741 121.996 120.200 0.093 0.000 2.033 55 E HA -0.112 4.238 4.350 -0.000 0.000 0.199 55 E C 2.246 178.891 176.600 0.076 0.000 1.011 55 E CA 2.485 58.925 56.400 0.067 0.000 0.815 55 E CB -1.057 28.667 29.700 0.040 0.000 0.755 55 E HN 0.865 nan 8.360 nan 0.000 0.451 56 D N -1.190 119.261 120.400 0.086 0.000 2.162 56 D HA 0.138 4.778 4.640 -0.000 0.000 0.203 56 D C 1.510 177.864 176.300 0.091 0.000 0.967 56 D CA 1.047 55.094 54.000 0.079 0.000 0.840 56 D CB -0.657 40.187 40.800 0.073 0.000 0.972 56 D HN 0.334 nan 8.370 nan 0.000 0.482 57 G N -0.155 108.729 108.800 0.139 0.000 2.212 57 G HA2 0.053 4.013 3.960 -0.000 0.000 0.255 57 G HA3 0.053 4.013 3.960 -0.000 0.000 0.255 57 G C 0.485 175.434 174.900 0.080 0.000 1.062 57 G CA 1.396 46.558 45.100 0.103 0.000 0.815 57 G HN 1.574 nan 8.290 nan 0.000 0.497 58 T N -3.766 110.868 114.554 0.133 0.000 2.865 58 T HA 0.849 5.199 4.350 -0.000 0.000 0.294 58 T C -0.411 174.360 174.700 0.120 0.000 1.119 58 T CA 0.336 62.492 62.100 0.092 0.000 1.007 58 T CB 3.023 71.930 68.868 0.064 0.000 1.225 58 T HN 1.021 nan 8.240 nan 0.000 0.515 59 T N -0.599 113.990 114.554 0.058 0.000 2.696 59 T HA 0.586 4.936 4.350 -0.000 0.000 0.291 59 T C -1.971 172.711 174.700 -0.030 0.000 1.095 59 T CA -0.651 61.478 62.100 0.049 0.000 1.026 59 T CB 1.621 70.542 68.868 0.089 0.000 1.390 59 T HN 0.772 nan 8.240 nan 0.000 0.513 60 D N 1.199 121.582 120.400 -0.029 0.000 2.619 60 D HA 0.532 5.171 4.640 -0.000 0.000 0.241 60 D C -0.765 175.510 176.300 -0.040 0.000 1.087 60 D CA -0.249 53.711 54.000 -0.067 0.000 0.851 60 D CB 1.927 42.700 40.800 -0.045 0.000 1.474 60 D HN 0.453 nan 8.370 nan 0.000 0.478 61 I N 1.239 121.772 120.570 -0.060 0.000 2.418 61 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 61 I C 0.224 176.385 176.117 0.072 0.000 1.008 61 I CA -0.592 60.729 61.300 0.035 0.000 1.104 61 I CB 2.013 40.042 38.000 0.048 0.000 1.264 61 I HN 0.276 nan 8.210 nan 0.000 0.438 62 T N 3.299 117.916 114.554 0.104 0.000 2.888 62 T HA 0.801 5.151 4.350 -0.000 0.000 0.284 62 T C -0.656 174.173 174.700 0.215 0.000 1.017 62 T CA -0.599 61.545 62.100 0.072 0.000 1.022 62 T CB 1.706 70.570 68.868 -0.006 0.000 1.013 62 T HN 0.403 nan 8.240 nan 0.000 0.465 63 F N -0.804 119.198 119.950 0.087 0.000 2.613 63 F HA 0.791 5.318 4.527 -0.000 0.000 0.310 63 F C -0.308 175.545 175.800 0.089 0.000 1.085 63 F CA -1.106 56.967 58.000 0.121 0.000 0.945 63 F CB 1.313 40.457 39.000 0.240 0.000 1.298 63 F HN 0.832 nan 8.300 nan 0.000 0.455 64 T N -0.345 114.324 114.554 0.192 0.000 2.945 64 T HA 0.819 5.169 4.350 -0.000 0.000 0.286 64 T C -0.361 174.480 174.700 0.234 0.000 1.025 64 T CA -0.361 61.799 62.100 0.099 0.000 1.039 64 T CB 1.337 70.246 68.868 0.069 0.000 1.068 64 T HN 1.586 nan 8.240 nan 0.000 0.497 65 C N -0.904 118.492 119.300 0.160 0.000 3.320 65 C HA 0.805 5.264 4.460 -0.000 0.000 0.335 65 C C -3.103 171.946 174.990 0.098 0.000 1.430 65 C CA -2.252 56.868 59.018 0.169 0.000 1.271 65 C CB 0.445 28.337 27.740 0.253 0.000 1.609 65 C HN 0.678 nan 8.230 nan 0.000 0.457 66 P HA 0.201 nan 4.420 nan 0.000 0.262 66 P C 0.718 178.051 177.300 0.055 0.000 1.182 66 P CA 0.488 63.623 63.100 0.059 0.000 0.761 66 P CB 0.449 32.178 31.700 0.049 0.000 0.795 67 R N 3.223 123.753 120.500 0.051 0.000 2.159 67 R HA -0.252 4.088 4.340 -0.000 0.000 0.252 67 R C 2.145 178.473 176.300 0.047 0.000 1.144 67 R CA 2.750 58.884 56.100 0.056 0.000 0.961 67 R CB -1.056 29.275 30.300 0.051 0.000 0.877 67 R HN 0.615 nan 8.270 nan 0.000 0.444 68 S N -0.539 115.182 115.700 0.035 0.000 2.419 68 S HA -0.104 4.366 4.470 -0.000 0.000 0.233 68 S C 1.041 175.643 174.600 0.004 0.000 1.016 68 S CA 1.391 59.604 58.200 0.022 0.000 0.974 68 S CB -0.052 63.161 63.200 0.021 0.000 0.786 68 S HN 0.314 nan 8.310 nan 0.000 0.492 69 D N 1.328 121.736 120.400 0.013 0.000 2.339 69 D HA 0.204 4.843 4.640 -0.000 0.000 0.217 69 D C 1.884 178.164 176.300 -0.033 0.000 1.050 69 D CA 0.644 54.647 54.000 0.004 0.000 0.856 69 D CB -0.365 40.462 40.800 0.045 0.000 0.922 69 D HN 0.527 nan 8.370 nan 0.000 0.518 70 G N 1.432 110.196 108.800 -0.059 0.000 2.491 70 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.218 70 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.218 70 G C 1.915 176.523 174.900 -0.486 0.000 1.180 70 G CA 1.537 46.558 45.100 -0.132 0.000 0.774 70 G HN 0.436 nan 8.290 nan 0.000 0.562 71 R N 0.497 120.545 120.500 -0.754 0.000 2.090 71 R HA 0.118 4.458 4.340 -0.000 0.000 0.228 71 R C 2.503 178.576 176.300 -0.379 0.000 1.110 71 R CA 1.631 57.150 56.100 -0.967 0.000 0.973 71 R CB -0.865 29.031 30.300 -0.674 0.000 0.869 71 R HN 0.544 nan 8.270 nan 0.000 0.440 72 R N 0.206 120.581 120.500 -0.209 0.000 2.083 72 R HA -0.034 4.306 4.340 -0.000 0.000 0.237 72 R C 2.854 179.129 176.300 -0.042 0.000 1.137 72 R CA 1.418 57.465 56.100 -0.089 0.000 0.951 72 R CB -0.616 29.656 30.300 -0.046 0.000 0.851 72 R HN 0.503 nan 8.270 nan 0.000 0.434 73 A N 1.521 124.335 122.820 -0.011 0.000 1.892 73 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 73 A C 2.184 179.823 177.584 0.092 0.000 1.188 73 A CA 1.710 53.808 52.037 0.101 0.000 0.631 73 A CB -0.558 18.588 19.000 0.243 0.000 0.822 73 A HN 0.267 nan 8.150 nan 0.000 0.447 74 M N -0.564 119.038 119.600 0.003 0.000 2.175 74 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 74 M C 1.836 178.160 176.300 0.041 0.000 1.063 74 M CA 1.858 57.181 55.300 0.038 0.000 1.119 74 M CB -0.644 31.946 32.600 -0.016 0.000 1.377 74 M HN 0.576 nan 8.290 nan 0.000 0.415 75 E N 0.079 120.274 120.200 -0.008 0.000 2.107 75 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 75 E C 1.823 178.431 176.600 0.012 0.000 0.982 75 E CA 0.819 57.220 56.400 0.002 0.000 0.809 75 E CB 0.043 29.731 29.700 -0.019 0.000 0.756 75 E HN 0.417 nan 8.360 nan 0.000 0.459 76 I N 0.863 121.444 120.570 0.019 0.000 2.567 76 I HA -0.209 3.961 4.170 -0.000 0.000 0.257 76 I C 2.049 178.183 176.117 0.030 0.000 1.184 76 I CA 1.304 62.616 61.300 0.020 0.000 1.451 76 I CB -0.746 37.268 38.000 0.024 0.000 1.089 76 I HN 0.152 nan 8.210 nan 0.000 0.441 77 L N -0.246 121.018 121.223 0.068 0.000 2.529 77 L HA 0.023 4.363 4.340 -0.000 0.000 0.223 77 L C 2.191 179.084 176.870 0.037 0.000 1.113 77 L CA 0.086 54.993 54.840 0.111 0.000 0.861 77 L CB -0.228 41.989 42.059 0.263 0.000 1.012 77 L HN 0.029 nan 8.230 nan 0.000 0.461 78 K N 0.765 121.174 120.400 0.014 0.000 2.148 78 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 78 K C 1.835 178.373 176.600 -0.104 0.000 1.050 78 K CA 1.082 57.357 56.287 -0.020 0.000 0.942 78 K CB -0.061 32.441 32.500 0.004 0.000 0.724 78 K HN 0.324 nan 8.250 nan 0.000 0.446 79 K N 0.414 120.746 120.400 -0.113 0.000 2.103 79 K HA 0.031 4.351 4.320 -0.000 0.000 0.204 79 K C 1.920 178.364 176.600 -0.259 0.000 1.052 79 K CA 0.467 56.666 56.287 -0.147 0.000 0.945 79 K CB -0.003 32.436 32.500 -0.102 0.000 0.722 79 K HN -0.027 nan 8.250 nan 0.000 0.443 80 L N 1.553 122.583 121.223 -0.321 0.000 2.201 80 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 80 L C 2.437 178.595 176.870 -1.188 0.000 1.105 80 L CA 1.526 56.036 54.840 -0.550 0.000 0.775 80 L CB -1.095 40.739 42.059 -0.374 0.000 0.913 80 L HN 0.350 nan 8.230 nan 0.000 0.440 81 Q N -0.088 119.098 119.800 -1.023 0.000 2.135 81 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 81 Q C 1.060 176.678 176.000 -0.638 0.000 0.981 81 Q CA 1.367 56.615 55.803 -0.925 0.000 0.856 81 Q CB 0.215 28.845 28.738 -0.179 0.000 0.902 81 Q HN 0.415 nan 8.270 nan 0.000 0.425 86 W N 2.310 123.614 121.300 0.007 0.000 2.181 86 W HA 0.261 4.921 4.660 0.000 0.000 0.335 86 W C 1.585 178.112 176.519 0.013 0.000 1.310 86 W CA 0.006 57.358 57.345 0.011 0.000 1.226 86 W CB -1.086 28.380 29.460 0.010 0.000 1.155 86 W HN 0.381 nan 8.180 nan 0.000 0.565 87 T N 1.469 116.166 114.554 0.238 0.000 2.788 87 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 87 T C 0.566 175.350 174.700 0.140 0.000 1.044 87 T CA 1.403 63.587 62.100 0.140 0.000 1.139 87 T CB -0.081 68.840 68.868 0.087 0.000 0.867 87 T HN 0.538 nan 8.240 nan 0.000 0.454 88 N N -1.485 117.326 118.700 0.185 0.000 4.046 88 N HA 0.326 5.066 4.740 -0.000 0.000 0.217 88 N C -2.395 173.230 175.510 0.193 0.000 1.317 88 N CA -0.467 52.679 53.050 0.160 0.000 0.871 88 N CB 1.551 40.093 38.487 0.091 0.000 1.461 88 N HN -0.015 nan 8.380 nan 0.000 0.489 89 V N 3.018 123.040 119.914 0.179 0.000 2.623 89 V HA 0.684 4.804 4.120 -0.000 0.000 0.304 89 V C -1.435 174.736 176.094 0.128 0.000 1.054 89 V CA -0.246 62.152 62.300 0.163 0.000 0.882 89 V CB 1.352 33.331 31.823 0.259 0.000 1.002 89 V HN 0.541 nan 8.190 nan 0.000 0.424 90 L N 6.458 127.738 121.223 0.094 0.000 2.283 90 L HA 0.761 5.101 4.340 -0.000 0.000 0.259 90 L C -1.077 175.879 176.870 0.143 0.000 1.027 90 L CA -0.969 53.927 54.840 0.093 0.000 0.828 90 L CB 2.297 44.365 42.059 0.017 0.000 1.380 90 L HN 0.878 nan 8.230 nan 0.000 0.425 91 Y N -1.269 119.005 120.300 -0.043 0.000 2.615 91 Y HA 0.747 5.297 4.550 -0.000 0.000 0.341 91 Y C -1.744 174.124 175.900 -0.053 0.000 1.089 91 Y CA -1.080 56.977 58.100 -0.071 0.000 1.049 91 Y CB 2.008 40.429 38.460 -0.065 0.000 1.296 91 Y HN 0.441 nan 8.280 nan 0.000 0.470 92 D N 1.940 122.261 120.400 -0.132 0.000 2.602 92 D HA 0.172 4.812 4.640 -0.000 0.000 0.245 92 D C -1.220 175.056 176.300 -0.040 0.000 1.325 92 D CA -0.554 53.340 54.000 -0.177 0.000 0.952 92 D CB 1.254 41.988 40.800 -0.109 0.000 1.317 92 D HN 0.768 nan 8.370 nan 0.000 0.577 93 D N 2.192 122.565 120.400 -0.045 0.000 2.559 93 D HA 0.038 4.678 4.640 -0.000 0.000 0.234 93 D C -0.130 176.178 176.300 0.014 0.000 1.226 93 D CA -0.069 53.963 54.000 0.053 0.000 0.830 93 D CB 0.123 41.017 40.800 0.156 0.000 1.028 93 D HN 0.398 nan 8.370 nan 0.000 0.492 94 Q N 0.546 120.336 119.800 -0.017 0.000 2.318 94 Q HA 0.306 4.646 4.340 -0.000 0.000 0.371 94 Q C -0.923 175.071 176.000 -0.010 0.000 0.896 94 Q CA -0.309 55.486 55.803 -0.013 0.000 1.134 94 Q CB 2.119 30.841 28.738 -0.026 0.000 1.329 94 Q HN 0.095 nan 8.270 nan 0.000 0.413 95 V N -0.218 119.696 119.914 -0.001 0.000 2.628 95 V HA 0.893 5.013 4.120 -0.000 0.000 0.306 95 V C -0.352 175.749 176.094 0.012 0.000 1.045 95 V CA -0.430 61.871 62.300 0.001 0.000 0.905 95 V CB 1.769 33.590 31.823 -0.004 0.000 0.997 95 V HN 0.388 nan 8.190 nan 0.000 0.436 96 G N 4.057 112.866 108.800 0.015 0.000 2.481 96 G HA2 0.600 4.560 3.960 -0.000 0.000 0.315 96 G HA3 0.600 4.560 3.960 -0.000 0.000 0.315 96 G C -1.463 173.454 174.900 0.029 0.000 1.231 96 G CA -0.739 44.374 45.100 0.022 0.000 0.968 96 G HN 0.782 nan 8.290 nan 0.000 0.482 97 K N 0.971 121.391 120.400 0.033 0.000 2.376 97 K HA 0.619 4.939 4.320 -0.000 0.000 0.257 97 K C -0.997 175.633 176.600 0.050 0.000 0.939 97 K CA -0.534 55.779 56.287 0.042 0.000 0.809 97 K CB 1.873 34.395 32.500 0.035 0.000 1.121 97 K HN 0.298 nan 8.250 nan 0.000 0.425 98 V N 1.539 121.499 119.914 0.075 0.000 2.628 98 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 98 V C -0.561 175.623 176.094 0.150 0.000 1.045 98 V CA -0.883 61.468 62.300 0.085 0.000 0.905 98 V CB 1.799 33.663 31.823 0.068 0.000 0.997 98 V HN 0.774 nan 8.190 nan 0.000 0.436 99 S N 3.012 118.782 115.700 0.117 0.000 2.540 99 S HA 0.654 5.124 4.470 -0.000 0.000 0.275 99 S C -1.081 173.586 174.600 0.111 0.000 1.123 99 S CA -0.475 57.805 58.200 0.133 0.000 0.907 99 S CB 1.916 65.143 63.200 0.045 0.000 1.081 99 S HN 0.708 nan 8.310 nan 0.000 0.476 100 L N 3.969 125.296 121.223 0.173 0.000 2.265 100 L HA 0.618 4.958 4.340 -0.000 0.000 0.288 100 L C -1.003 175.832 176.870 -0.058 0.000 1.058 100 L CA -0.150 54.691 54.840 0.002 0.000 0.809 100 L CB 0.753 42.793 42.059 -0.032 0.000 1.179 100 L HN 0.461 nan 8.230 nan 0.000 0.429 101 V N 5.630 125.502 119.914 -0.070 0.000 2.472 101 V HA 0.961 5.081 4.120 -0.000 0.000 0.290 101 V C 0.598 176.649 176.094 -0.071 0.000 1.037 101 V CA 0.293 62.559 62.300 -0.057 0.000 0.908 101 V CB 0.641 32.444 31.823 -0.033 0.000 0.985 101 V HN 0.999 nan 8.190 nan 0.000 0.454 102 G N 2.501 111.264 108.800 -0.062 0.000 2.529 102 G HA2 0.838 4.798 3.960 -0.000 0.000 0.238 102 G HA3 0.838 4.798 3.960 -0.000 0.000 0.238 102 G C -1.323 173.552 174.900 -0.042 0.000 1.207 102 G CA 0.093 45.157 45.100 -0.060 0.000 0.928 102 G HN 1.424 nan 8.290 nan 0.000 0.495 103 A N -2.302 120.496 122.820 -0.036 0.000 2.560 103 A HA 0.723 5.043 4.320 -0.000 0.000 0.300 103 A C 0.494 178.075 177.584 -0.004 0.000 1.062 103 A CA 1.059 53.085 52.037 -0.019 0.000 0.767 103 A CB 0.647 19.638 19.000 -0.015 0.000 1.288 103 A HN 2.693 nan 8.150 nan 0.000 0.396 104 G N 0.885 109.695 108.800 0.016 0.000 2.136 104 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.242 104 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.242 104 G C 0.747 175.714 174.900 0.112 0.000 0.989 104 G CA 0.648 45.782 45.100 0.056 0.000 0.682 104 G HN 0.973 nan 8.290 nan 0.000 0.522 105 M N -0.462 119.176 119.600 0.064 0.000 2.630 105 M HA 0.107 4.587 4.480 -0.000 0.000 0.254 105 M C 2.252 178.609 176.300 0.094 0.000 1.092 105 M CA 1.490 56.841 55.300 0.085 0.000 1.087 105 M CB -0.078 32.529 32.600 0.011 0.000 1.453 105 M HN 0.336 nan 8.290 nan 0.000 0.509 106 K N 0.971 121.406 120.400 0.058 0.000 2.062 106 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 106 K C 1.879 178.475 176.600 -0.007 0.000 1.051 106 K CA 1.723 58.020 56.287 0.018 0.000 0.941 106 K CB 0.073 32.574 32.500 0.002 0.000 0.719 106 K HN 0.298 nan 8.250 nan 0.000 0.440 107 S N -0.217 115.463 115.700 -0.034 0.000 2.607 107 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 107 S C 0.158 174.515 174.600 -0.406 0.000 0.969 107 S CA 0.009 58.091 58.200 -0.197 0.000 0.927 107 S CB -0.253 62.804 63.200 -0.240 0.000 0.772 107 S HN 0.284 nan 8.310 nan 0.000 0.533 108 H N 1.771 120.849 119.070 0.013 0.000 2.348 108 H HA 0.275 4.831 4.556 0.000 0.000 0.232 108 H C -2.180 173.167 175.328 0.032 0.000 1.419 108 H CA -1.572 54.491 56.048 0.026 0.000 1.416 108 H CB 0.951 30.733 29.762 0.033 0.000 1.510 108 H HN 0.326 nan 8.280 nan 0.000 0.507 109 P HA -0.054 nan 4.420 nan 0.000 0.234 109 P C 1.650 179.003 177.300 0.088 0.000 1.167 109 P CA 0.555 63.692 63.100 0.062 0.000 0.763 109 P CB 0.108 31.823 31.700 0.025 0.000 0.835 110 G N 0.766 109.634 108.800 0.114 0.000 2.422 110 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 110 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 110 G C 1.614 176.623 174.900 0.182 0.000 1.146 110 G CA 0.550 45.725 45.100 0.126 0.000 0.769 110 G HN 0.167 nan 8.290 nan 0.000 0.547 111 V N 0.933 120.979 119.914 0.219 0.000 2.287 111 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 111 V C 3.147 179.433 176.094 0.321 0.000 1.053 111 V CA 2.427 64.916 62.300 0.315 0.000 1.027 111 V CB -1.010 30.917 31.823 0.173 0.000 0.646 111 V HN 0.385 nan 8.190 nan 0.000 0.447 112 T N 0.188 114.844 114.554 0.170 0.000 2.746 112 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 112 T C 2.059 176.864 174.700 0.175 0.000 1.039 112 T CA 1.627 63.796 62.100 0.115 0.000 1.142 112 T CB -0.458 68.419 68.868 0.015 0.000 0.866 112 T HN 0.581 nan 8.240 nan 0.000 0.444 113 A N 1.766 124.673 122.820 0.145 0.000 1.851 113 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 113 A C 2.184 179.860 177.584 0.154 0.000 1.195 113 A CA 1.926 54.036 52.037 0.121 0.000 0.622 113 A CB -0.739 18.311 19.000 0.082 0.000 0.831 113 A HN 0.583 nan 8.150 nan 0.000 0.444 114 E N -1.475 118.826 120.200 0.168 0.000 2.118 114 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 114 E C 1.761 178.461 176.600 0.166 0.000 0.992 114 E CA 1.255 57.703 56.400 0.079 0.000 0.804 114 E CB -0.294 29.371 29.700 -0.057 0.000 0.741 114 E HN 0.726 nan 8.360 nan 0.000 0.458 115 F N 1.007 121.135 119.950 0.295 0.000 2.069 115 F HA -0.275 4.252 4.527 0.000 0.000 0.298 115 F C 2.210 178.089 175.800 0.132 0.000 1.113 115 F CA 1.186 59.374 58.000 0.313 0.000 1.214 115 F CB 0.068 39.212 39.000 0.240 0.000 0.978 115 F HN -0.031 nan 8.300 nan 0.000 0.474 116 M N 0.291 120.179 119.600 0.480 0.000 2.117 116 M HA -0.193 4.287 4.480 -0.000 0.000 0.262 116 M C 1.989 178.374 176.300 0.142 0.000 1.065 116 M CA 1.575 57.054 55.300 0.299 0.000 1.114 116 M CB -1.483 31.226 32.600 0.181 0.000 1.361 116 M HN 0.273 nan 8.290 nan 0.000 0.408 117 E N 0.309 120.567 120.200 0.097 0.000 2.153 117 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 117 E C 2.107 178.698 176.600 -0.015 0.000 0.988 117 E CA 1.155 57.571 56.400 0.028 0.000 0.811 117 E CB -0.095 29.610 29.700 0.008 0.000 0.746 117 E HN 0.512 nan 8.360 nan 0.000 0.466 118 A N 1.090 123.882 122.820 -0.048 0.000 1.898 118 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 118 A C 2.150 179.688 177.584 -0.077 0.000 1.181 118 A CA 0.885 52.863 52.037 -0.098 0.000 0.620 118 A CB -0.485 18.415 19.000 -0.167 0.000 0.819 118 A HN 0.125 nan 8.150 nan 0.000 0.442 119 L N -0.410 120.775 121.223 -0.064 0.000 2.093 119 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 119 L C 2.786 179.653 176.870 -0.006 0.000 1.085 119 L CA 1.776 56.596 54.840 -0.034 0.000 0.755 119 L CB -0.681 41.379 42.059 0.000 0.000 0.904 119 L HN 0.613 nan 8.230 nan 0.000 0.435 120 R N 0.213 120.717 120.500 0.007 0.000 2.096 120 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 120 R C 1.458 177.754 176.300 -0.006 0.000 1.127 120 R CA 1.862 57.966 56.100 0.006 0.000 0.968 120 R CB -0.521 29.787 30.300 0.013 0.000 0.861 120 R HN 0.199 nan 8.270 nan 0.000 0.440 121 D N 0.033 120.423 120.400 -0.017 0.000 2.347 121 D HA -0.041 4.599 4.640 -0.000 0.000 0.215 121 D C 0.737 177.024 176.300 -0.022 0.000 0.976 121 D CA 0.720 54.707 54.000 -0.021 0.000 0.884 121 D CB 0.529 41.311 40.800 -0.031 0.000 0.915 121 D HN 0.155 nan 8.370 nan 0.000 0.526 122 V N 1.191 121.092 119.914 -0.023 0.000 2.982 122 V HA 0.088 4.208 4.120 -0.000 0.000 0.368 122 V C 0.183 176.269 176.094 -0.013 0.000 1.350 122 V CA -0.058 62.231 62.300 -0.019 0.000 1.251 122 V CB -0.972 30.835 31.823 -0.025 0.000 1.284 122 V HN 0.065 nan 8.190 nan 0.000 0.533 123 N N 0.551 119.245 118.700 -0.009 0.000 2.693 123 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 123 N C -0.371 175.138 175.510 -0.001 0.000 1.033 123 N CA 1.280 54.328 53.050 -0.004 0.000 0.747 123 N CB -0.930 37.555 38.487 -0.004 0.000 0.964 123 N HN 0.665 nan 8.380 nan 0.000 0.540 124 V N -0.362 119.553 119.914 0.000 0.000 2.483 124 V HA 0.618 4.738 4.120 -0.000 0.000 0.295 124 V C 0.229 176.333 176.094 0.016 0.000 1.035 124 V CA -1.004 61.300 62.300 0.006 0.000 0.896 124 V CB 1.757 33.582 31.823 0.003 0.000 0.986 124 V HN 0.390 nan 8.190 nan 0.000 0.447 125 N N 4.561 123.271 118.700 0.017 0.000 2.456 125 N HA 0.506 5.246 4.740 -0.000 0.000 0.288 125 N C -0.692 174.837 175.510 0.031 0.000 1.059 125 N CA -0.529 52.534 53.050 0.021 0.000 0.946 125 N CB 1.153 39.647 38.487 0.012 0.000 1.150 125 N HN 0.784 nan 8.380 nan 0.000 0.479 126 I N 2.695 123.290 120.570 0.041 0.000 2.325 126 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 126 I C 1.038 177.172 176.117 0.029 0.000 1.019 126 I CA -0.121 61.210 61.300 0.051 0.000 1.302 126 I CB 1.237 39.281 38.000 0.072 0.000 1.401 126 I HN 0.669 nan 8.210 nan 0.000 0.485 127 E N 5.344 125.558 120.200 0.023 0.000 2.166 127 E HA 0.207 4.557 4.350 -0.000 0.000 0.192 127 E C -0.038 176.565 176.600 0.005 0.000 0.967 127 E CA 0.463 56.868 56.400 0.009 0.000 0.840 127 E CB 0.834 30.535 29.700 0.003 0.000 0.795 127 E HN 0.488 nan 8.360 nan 0.000 0.470 128 L N 0.635 121.864 121.223 0.010 0.000 2.472 128 L HA 0.502 4.842 4.340 -0.000 0.000 0.260 128 L C -1.833 175.037 176.870 0.001 0.000 0.963 128 L CA -0.610 54.231 54.840 0.003 0.000 0.829 128 L CB 1.984 44.044 42.059 0.001 0.000 1.348 128 L HN -0.125 nan 8.230 nan 0.000 0.408 129 I N 2.705 123.266 120.570 -0.016 0.000 2.647 129 I HA 0.581 4.751 4.170 -0.000 0.000 0.295 129 I C -0.836 175.250 176.117 -0.051 0.000 1.078 129 I CA -0.601 60.672 61.300 -0.044 0.000 1.048 129 I CB 2.203 40.169 38.000 -0.056 0.000 1.239 129 I HN 0.567 nan 8.210 nan 0.000 0.421 130 S N 3.409 119.063 115.700 -0.076 0.000 2.653 130 S HA 0.571 5.041 4.470 -0.000 0.000 0.268 130 S C -0.771 173.771 174.600 -0.097 0.000 1.153 130 S CA -0.417 57.743 58.200 -0.066 0.000 1.036 130 S CB 1.209 64.387 63.200 -0.037 0.000 1.103 130 S HN 0.837 nan 8.310 nan 0.000 0.466 131 T N 1.081 115.576 114.554 -0.099 0.000 2.901 131 T HA 0.907 5.257 4.350 -0.000 0.000 0.293 131 T C -0.181 174.472 174.700 -0.079 0.000 1.084 131 T CA -0.115 61.916 62.100 -0.116 0.000 1.008 131 T CB 1.700 70.475 68.868 -0.155 0.000 1.170 131 T HN 1.190 nan 8.240 nan 0.000 0.509 132 S N 0.252 115.907 115.700 -0.075 0.000 2.840 132 S HA 0.472 4.942 4.470 -0.000 0.000 0.307 132 S C 0.565 175.136 174.600 -0.049 0.000 1.180 132 S CA -0.872 57.296 58.200 -0.052 0.000 0.846 132 S CB 1.106 64.280 63.200 -0.043 0.000 1.233 132 S HN 0.741 nan 8.310 nan 0.000 0.548 133 E N 0.292 120.472 120.200 -0.032 0.000 2.338 133 E HA -0.012 4.338 4.350 -0.000 0.000 0.197 133 E C 1.249 177.834 176.600 -0.026 0.000 1.007 133 E CA 1.435 57.822 56.400 -0.021 0.000 0.849 133 E CB -0.394 29.300 29.700 -0.010 0.000 0.774 133 E HN 0.695 nan 8.360 nan 0.000 0.506 134 I N -3.060 117.490 120.570 -0.035 0.000 4.081 134 I HA 0.352 4.522 4.170 -0.000 0.000 0.333 134 I C 0.242 176.329 176.117 -0.049 0.000 1.413 134 I CA -0.404 60.874 61.300 -0.037 0.000 1.110 134 I CB 0.673 38.657 38.000 -0.027 0.000 1.082 134 I HN -0.223 nan 8.210 nan 0.000 0.402 135 R N 1.802 122.264 120.500 -0.064 0.000 2.647 135 R HA 0.473 4.813 4.340 -0.000 0.000 0.260 135 R C -1.820 174.407 176.300 -0.121 0.000 1.154 135 R CA -0.564 55.491 56.100 -0.076 0.000 1.029 135 R CB 2.122 32.389 30.300 -0.055 0.000 1.262 135 R HN 0.091 nan 8.270 nan 0.000 0.437 136 I N 3.351 123.820 120.570 -0.168 0.000 2.388 136 I HA 0.297 4.467 4.170 -0.000 0.000 0.281 136 I C -0.219 175.715 176.117 -0.305 0.000 1.046 136 I CA -0.315 60.777 61.300 -0.347 0.000 1.187 136 I CB 1.019 38.633 38.000 -0.643 0.000 1.351 136 I HN 0.436 nan 8.210 nan 0.000 0.472 137 S N 5.366 120.946 115.700 -0.201 0.000 2.549 137 S HA 0.818 5.288 4.470 -0.000 0.000 0.297 137 S C 0.022 174.579 174.600 -0.071 0.000 1.115 137 S CA -0.640 57.517 58.200 -0.072 0.000 1.059 137 S CB 2.724 65.905 63.200 -0.032 0.000 1.046 137 S HN 0.488 nan 8.310 nan 0.000 0.506 138 V N 0.500 120.443 119.914 0.049 0.000 3.114 138 V HA 0.682 4.802 4.120 -0.000 0.000 0.308 138 V C -1.385 174.749 176.094 0.066 0.000 1.168 138 V CA -1.027 61.309 62.300 0.060 0.000 1.015 138 V CB 1.488 33.399 31.823 0.146 0.000 1.050 138 V HN 0.759 nan 8.190 nan 0.000 0.433 139 L N 3.545 124.794 121.223 0.044 0.000 2.329 139 L HA 0.769 5.109 4.340 -0.000 0.000 0.279 139 L C -0.635 176.256 176.870 0.035 0.000 1.014 139 L CA -0.469 54.391 54.840 0.034 0.000 0.814 139 L CB 1.674 43.743 42.059 0.017 0.000 1.257 139 L HN 0.752 nan 8.230 nan 0.000 0.424 140 I N 0.192 120.780 120.570 0.031 0.000 3.354 140 I HA 0.477 4.647 4.170 -0.000 0.000 0.316 140 I C -0.523 175.602 176.117 0.012 0.000 1.182 140 I CA -1.266 60.048 61.300 0.023 0.000 0.942 140 I CB 1.286 39.304 38.000 0.030 0.000 1.299 140 I HN 0.349 nan 8.210 nan 0.000 0.473 141 R N 1.614 122.118 120.500 0.006 0.000 2.585 141 R HA 0.037 4.377 4.340 -0.000 0.000 0.275 141 R C 1.109 177.412 176.300 0.006 0.000 1.018 141 R CA 0.099 56.199 56.100 0.000 0.000 1.072 141 R CB 0.169 30.467 30.300 -0.003 0.000 0.953 141 R HN 0.800 nan 8.270 nan 0.000 0.419 142 E N 1.477 121.680 120.200 0.005 0.000 2.204 142 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 142 E C 0.181 176.786 176.600 0.008 0.000 0.990 142 E CA 1.254 57.660 56.400 0.009 0.000 0.821 142 E CB 0.009 29.715 29.700 0.010 0.000 0.750 142 E HN 0.513 nan 8.360 nan 0.000 0.477 143 D N 1.035 121.438 120.400 0.004 0.000 2.371 143 D HA -0.064 4.576 4.640 -0.000 0.000 0.221 143 D C 0.544 176.846 176.300 0.004 0.000 0.986 143 D CA 0.581 54.583 54.000 0.004 0.000 0.899 143 D CB 0.009 40.809 40.800 0.001 0.000 0.902 143 D HN 0.237 nan 8.370 nan 0.000 0.530 144 D N -0.213 120.190 120.400 0.005 0.000 2.369 144 D HA -0.000 4.639 4.640 -0.000 0.000 0.211 144 D C 1.941 178.245 176.300 0.006 0.000 1.077 144 D CA -0.232 53.771 54.000 0.005 0.000 0.842 144 D CB 0.562 41.366 40.800 0.005 0.000 0.947 144 D HN 0.089 nan 8.370 nan 0.000 0.509 145 L N 1.289 122.518 121.223 0.010 0.000 2.017 145 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 145 L C 1.675 178.553 176.870 0.014 0.000 1.073 145 L CA 1.741 56.589 54.840 0.014 0.000 0.745 145 L CB -0.515 41.555 42.059 0.018 0.000 0.894 145 L HN -0.109 nan 8.230 nan 0.000 0.432 146 D N -0.624 119.784 120.400 0.015 0.000 2.116 146 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 146 D C 2.117 178.426 176.300 0.016 0.000 0.998 146 D CA 1.718 55.729 54.000 0.018 0.000 0.836 146 D CB -0.079 40.729 40.800 0.013 0.000 0.951 146 D HN 0.408 nan 8.370 nan 0.000 0.449 147 A N 0.348 123.171 122.820 0.006 0.000 1.970 147 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 147 A C 2.223 179.797 177.584 -0.016 0.000 1.170 147 A CA 1.653 53.689 52.037 -0.002 0.000 0.645 147 A CB -0.433 18.564 19.000 -0.005 0.000 0.816 147 A HN 0.222 nan 8.150 nan 0.000 0.447 148 A N 0.170 122.977 122.820 -0.023 0.000 1.873 148 A HA 0.208 4.528 4.320 -0.000 0.000 0.215 148 A C 2.511 180.046 177.584 -0.081 0.000 1.186 148 A CA 1.940 53.942 52.037 -0.059 0.000 0.616 148 A CB -1.085 17.888 19.000 -0.046 0.000 0.823 148 A HN 0.975 nan 8.150 nan 0.000 0.442 149 A N -0.299 122.498 122.820 -0.038 0.000 1.883 149 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 149 A C 2.275 179.887 177.584 0.046 0.000 1.186 149 A CA 1.874 53.892 52.037 -0.032 0.000 0.624 149 A CB -0.562 18.464 19.000 0.043 0.000 0.822 149 A HN 0.548 nan 8.150 nan 0.000 0.444 150 R N -0.438 120.113 120.500 0.086 0.000 2.083 150 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 150 R C 2.307 178.638 176.300 0.052 0.000 1.137 150 R CA 1.551 57.712 56.100 0.103 0.000 0.951 150 R CB -0.431 29.898 30.300 0.049 0.000 0.851 150 R HN 0.453 nan 8.270 nan 0.000 0.434 151 A N 0.807 123.621 122.820 -0.012 0.000 1.933 151 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 151 A C 2.159 179.701 177.584 -0.069 0.000 1.175 151 A CA 1.215 53.221 52.037 -0.051 0.000 0.628 151 A CB -0.405 18.547 19.000 -0.080 0.000 0.814 151 A HN 0.351 nan 8.150 nan 0.000 0.444 152 L N -1.794 119.371 121.223 -0.096 0.000 2.179 152 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 152 L C 2.573 179.470 176.870 0.046 0.000 1.096 152 L CA 0.749 55.555 54.840 -0.057 0.000 0.779 152 L CB -0.675 41.248 42.059 -0.227 0.000 0.922 152 L HN 0.425 nan 8.230 nan 0.000 0.443 153 H N 0.568 119.669 119.070 0.051 0.000 2.321 153 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 153 H C 2.095 177.448 175.328 0.041 0.000 1.087 153 H CA 1.559 57.640 56.048 0.056 0.000 1.319 153 H CB 0.101 29.876 29.762 0.022 0.000 1.379 153 H HN 0.450 nan 8.280 nan 0.000 0.501 154 E N 0.311 120.585 120.200 0.123 0.000 2.047 154 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 154 E C 2.311 178.892 176.600 -0.031 0.000 0.987 154 E CA 0.794 57.216 56.400 0.037 0.000 0.799 154 E CB 0.016 29.719 29.700 0.005 0.000 0.752 154 E HN 0.203 nan 8.360 nan 0.000 0.449 155 Q N 0.319 120.050 119.800 -0.115 0.000 2.119 155 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 155 Q C 0.981 176.721 176.000 -0.432 0.000 0.972 155 Q CA 1.415 57.023 55.803 -0.325 0.000 0.847 155 Q CB -0.068 28.361 28.738 -0.514 0.000 0.903 155 Q HN 0.206 nan 8.270 nan 0.000 0.433 156 F N 1.327 121.266 119.950 -0.018 0.000 2.639 156 F HA 0.231 4.758 4.527 -0.000 0.000 0.300 156 F C 0.103 175.909 175.800 0.011 0.000 1.109 156 F CA -0.280 57.717 58.000 -0.006 0.000 1.335 156 F CB 0.071 39.063 39.000 -0.014 0.000 1.014 156 F HN 0.000 nan 8.300 nan 0.000 0.537 157 Q N 0.600 120.469 119.800 0.115 0.000 2.406 157 Q HA -0.226 4.114 4.340 -0.000 0.000 0.339 157 Q C -0.588 175.485 176.000 0.121 0.000 1.337 157 Q CA 0.755 56.613 55.803 0.091 0.000 0.985 157 Q CB -2.109 26.661 28.738 0.053 0.000 1.216 157 Q HN 0.524 nan 8.270 nan 0.000 0.415 158 L N -1.299 120.032 121.223 0.180 0.000 2.286 158 L HA 0.935 5.275 4.340 -0.000 0.000 0.265 158 L C 0.820 177.856 176.870 0.277 0.000 1.012 158 L CA -0.551 54.410 54.840 0.201 0.000 0.818 158 L CB 2.157 44.335 42.059 0.198 0.000 1.337 158 L HN 0.315 nan 8.230 nan 0.000 0.438 159 G N 0.000 108.924 108.800 0.207 0.000 5.446 159 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 159 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 159 G CA 0.000 45.117 45.100 0.028 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925