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 1ddl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQDKILAHQ ASLNTKPSLL PPPVGNPPPV ISYPFQITLA SLGTEDAADS DATA SEQUENCE VSIASNSVLA TYTALYRHAQ LKHLKATIHP TYMAPKYPTS VALVWVPANS DATA SEQUENCE TATSTQVLDT YGGLHFCIGG SVNSVKPIDV EANLTNLNPI IKASTTFTDT DATA SEQUENCE PKLLYYSKAQ ATAPTSPTCY LTIQGQIELS SPLLQASS 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.002 0.000 1.302 2 E N 2.835 123.037 120.200 0.002 0.000 2.197 2 E HA 0.275 4.625 4.350 0.000 0.000 0.281 2 E C -0.822 175.780 176.600 0.002 0.000 0.995 2 E CA -0.391 56.011 56.400 0.003 0.000 0.808 2 E CB 1.043 30.745 29.700 0.002 0.000 1.093 2 E HN 0.274 nan 8.360 nan 0.000 0.394 3 Q N 2.981 122.782 119.800 0.002 0.000 2.299 3 Q HA 0.080 4.420 4.340 0.000 0.000 0.246 3 Q C -0.620 175.379 176.000 -0.000 0.000 0.935 3 Q CA -0.110 55.694 55.803 0.001 0.000 0.887 3 Q CB 1.138 29.877 28.738 0.002 0.000 1.223 3 Q HN 0.565 nan 8.270 nan 0.000 0.439 4 D N 1.367 121.766 120.400 -0.002 0.000 3.110 4 D HA 0.194 4.834 4.640 0.000 0.000 0.254 4 D C -0.803 175.494 176.300 -0.006 0.000 1.283 4 D CA -0.036 53.962 54.000 -0.003 0.000 0.944 4 D CB -0.110 40.688 40.800 -0.003 0.000 1.066 4 D HN 0.340 nan 8.370 nan 0.000 0.496 5 K N 0.561 120.957 120.400 -0.007 0.000 2.587 5 K HA 0.437 4.757 4.320 0.000 0.000 0.276 5 K C -1.746 174.846 176.600 -0.014 0.000 0.956 5 K CA -0.709 55.571 56.287 -0.012 0.000 0.857 5 K CB 1.110 33.602 32.500 -0.014 0.000 1.431 5 K HN 0.017 nan 8.250 nan 0.000 0.420 6 I N 3.725 124.282 120.570 -0.022 0.000 2.474 6 I HA 0.348 4.518 4.170 0.000 0.000 0.294 6 I C -0.909 175.176 176.117 -0.054 0.000 1.005 6 I CA -1.157 60.127 61.300 -0.026 0.000 1.113 6 I CB 1.722 39.710 38.000 -0.021 0.000 1.289 6 I HN 0.453 nan 8.210 nan 0.000 0.436 7 L N 5.718 126.897 121.223 -0.073 0.000 2.282 7 L HA 0.655 4.995 4.340 0.000 0.000 0.288 7 L C -0.005 176.730 176.870 -0.225 0.000 1.033 7 L CA 0.045 54.780 54.840 -0.174 0.000 0.807 7 L CB 1.510 43.447 42.059 -0.203 0.000 1.209 7 L HN 0.691 nan 8.230 nan 0.000 0.423 8 A N 2.984 125.649 122.820 -0.259 0.000 2.330 8 A HA 0.684 5.004 4.320 0.000 0.000 0.327 8 A C -1.240 176.176 177.584 -0.279 0.000 1.155 8 A CA -0.479 51.453 52.037 -0.174 0.000 0.803 8 A CB 0.369 19.322 19.000 -0.078 0.000 1.208 8 A HN 0.787 nan 8.150 nan 0.000 0.477 9 H N 0.865 119.936 119.070 0.001 0.000 2.481 9 H HA 0.412 4.968 4.556 0.000 0.000 0.333 9 H C -0.105 175.224 175.328 0.002 0.000 1.066 9 H CA -0.212 55.837 56.048 0.001 0.000 1.209 9 H CB 1.435 31.198 29.762 0.001 0.000 1.445 9 H HN 0.756 nan 8.280 nan 0.000 0.488 10 Q N 2.907 122.768 119.800 0.101 0.000 2.314 10 Q HA 0.444 4.784 4.340 0.000 0.000 0.257 10 Q C -0.455 175.584 176.000 0.065 0.000 0.975 10 Q CA -0.985 54.854 55.803 0.060 0.000 0.933 10 Q CB 0.647 29.406 28.738 0.034 0.000 1.195 10 Q HN 0.851 nan 8.270 nan 0.000 0.426 11 A N 3.664 126.514 122.820 0.049 0.000 2.584 11 A HA 0.176 4.496 4.320 0.000 0.000 0.239 11 A C 0.082 177.682 177.584 0.027 0.000 1.043 11 A CA 0.623 52.680 52.037 0.033 0.000 0.756 11 A CB -0.027 18.987 19.000 0.023 0.000 0.963 11 A HN 0.842 nan 8.150 nan 0.000 0.511 12 S N 2.137 117.849 115.700 0.021 0.000 2.739 12 S HA 0.874 5.344 4.470 0.000 0.000 0.306 12 S C -0.318 174.288 174.600 0.010 0.000 1.115 12 S CA -0.145 58.066 58.200 0.017 0.000 0.985 12 S CB 1.284 64.496 63.200 0.019 0.000 1.133 12 S HN 1.817 nan 8.310 nan 0.000 0.541 13 L N -1.351 119.878 121.223 0.009 0.000 2.630 13 L HA 0.708 5.048 4.340 0.000 0.000 0.258 13 L C -1.328 175.545 176.870 0.006 0.000 1.072 13 L CA -1.120 53.724 54.840 0.006 0.000 0.885 13 L CB 1.608 43.671 42.059 0.006 0.000 1.502 13 L HN 0.610 nan 8.230 nan 0.000 0.406 14 N N 1.003 119.706 118.700 0.005 0.000 2.439 14 N HA 0.367 5.107 4.740 0.000 0.000 0.243 14 N C -1.294 174.219 175.510 0.006 0.000 1.088 14 N CA 0.324 53.377 53.050 0.005 0.000 0.940 14 N CB 0.408 38.898 38.487 0.004 0.000 1.180 14 N HN 0.763 nan 8.380 nan 0.000 0.505 15 T N 2.222 116.780 114.554 0.007 0.000 3.143 15 T HA 0.446 4.796 4.350 0.000 0.000 0.312 15 T C -1.026 173.678 174.700 0.008 0.000 0.986 15 T CA -0.635 61.469 62.100 0.007 0.000 1.024 15 T CB 0.369 69.242 68.868 0.007 0.000 1.030 15 T HN 0.335 nan 8.240 nan 0.000 0.448 16 K N 3.619 124.024 120.400 0.008 0.000 2.350 16 K HA 0.812 5.132 4.320 0.000 0.000 0.241 16 K C -2.019 174.587 176.600 0.010 0.000 0.994 16 K CA -1.609 54.683 56.287 0.009 0.000 0.839 16 K CB 0.945 33.451 32.500 0.009 0.000 1.244 16 K HN 0.456 nan 8.250 nan 0.000 0.443 17 P HA 0.355 nan 4.420 nan 0.000 0.276 17 P C -1.184 176.124 177.300 0.013 0.000 1.261 17 P CA -0.595 62.512 63.100 0.013 0.000 0.800 17 P CB 1.121 32.829 31.700 0.014 0.000 1.066 18 S N -1.260 114.449 115.700 0.014 0.000 2.578 18 S HA 0.612 5.082 4.470 0.000 0.000 0.272 18 S C -0.829 173.782 174.600 0.017 0.000 1.145 18 S CA -0.831 57.378 58.200 0.015 0.000 0.835 18 S CB 0.808 64.015 63.200 0.012 0.000 1.104 18 S HN 0.330 nan 8.310 nan 0.000 0.458 19 L N -0.058 121.177 121.223 0.020 0.000 2.974 19 L HA 0.613 4.953 4.340 0.000 0.000 0.223 19 L C -0.600 176.282 176.870 0.021 0.000 1.936 19 L CA -1.180 53.674 54.840 0.023 0.000 2.503 19 L CB 0.159 42.238 42.059 0.033 0.000 2.405 19 L HN 0.591 nan 8.230 nan 0.000 0.621 20 L N 1.638 122.877 121.223 0.026 0.000 2.395 20 L HA 0.278 4.618 4.340 0.000 0.000 0.269 20 L C -1.851 175.031 176.870 0.019 0.000 1.133 20 L CA -1.633 53.220 54.840 0.023 0.000 0.812 20 L CB 0.464 42.540 42.059 0.029 0.000 1.125 20 L HN 0.365 nan 8.230 nan 0.000 0.452 21 P HA 0.267 nan 4.420 nan 0.000 0.277 21 P C -2.611 174.696 177.300 0.012 0.000 1.276 21 P CA -1.112 61.995 63.100 0.012 0.000 0.788 21 P CB -0.699 31.007 31.700 0.010 0.000 1.114 22 P HA 0.207 nan 4.420 nan 0.000 0.271 22 P C -2.327 174.977 177.300 0.007 0.000 1.218 22 P CA -1.133 61.972 63.100 0.009 0.000 0.780 22 P CB -1.184 30.520 31.700 0.007 0.000 0.901 23 P HA 0.046 nan 4.420 nan 0.000 0.271 23 P C -0.321 176.980 177.300 0.002 0.000 1.233 23 P CA 0.036 63.138 63.100 0.003 0.000 0.764 23 P CB 0.141 31.840 31.700 -0.001 0.000 0.825 24 V N 0.554 120.470 119.914 0.003 0.000 2.617 24 V HA 0.857 4.977 4.120 0.000 0.000 0.298 24 V C 0.730 176.825 176.094 0.002 0.000 1.048 24 V CA 0.097 62.398 62.300 0.003 0.000 0.964 24 V CB 0.516 32.341 31.823 0.004 0.000 1.004 24 V HN 1.011 nan 8.190 nan 0.000 0.466 25 G N 3.212 112.014 108.800 0.002 0.000 2.698 25 G HA2 -0.214 3.747 3.960 0.000 0.000 0.233 25 G HA3 -0.214 3.747 3.960 0.000 0.000 0.233 25 G C -0.336 174.565 174.900 0.001 0.000 1.352 25 G CA -0.067 45.035 45.100 0.002 0.000 0.879 25 G HN 1.118 nan 8.290 nan 0.000 0.567 26 N N 2.357 121.058 118.700 0.002 0.000 2.497 26 N HA 0.389 5.129 4.740 0.000 0.000 0.268 26 N C -1.865 173.646 175.510 0.001 0.000 1.171 26 N CA -0.387 52.665 53.050 0.002 0.000 0.948 26 N CB 0.762 39.252 38.487 0.005 0.000 1.069 26 N HN 0.592 nan 8.380 nan 0.000 0.460 27 P HA 0.280 nan 4.420 nan 0.000 0.275 27 P C -2.403 174.896 177.300 -0.002 0.000 1.227 27 P CA -0.882 62.212 63.100 -0.010 0.000 0.781 27 P CB -0.154 31.535 31.700 -0.018 0.000 0.906 28 P HA 0.265 nan 4.420 nan 0.000 0.274 28 P C -2.298 175.012 177.300 0.017 0.000 1.231 28 P CA -1.277 61.834 63.100 0.018 0.000 0.790 28 P CB -0.838 30.882 31.700 0.034 0.000 0.951 29 P HA 0.150 nan 4.420 nan 0.000 0.272 29 P C -0.788 176.527 177.300 0.025 0.000 1.223 29 P CA -0.029 63.086 63.100 0.026 0.000 0.784 29 P CB 0.605 32.326 31.700 0.034 0.000 0.923 30 V N 3.440 123.361 119.914 0.012 0.000 2.715 30 V HA 0.502 4.622 4.120 0.000 0.000 0.310 30 V C 0.339 176.431 176.094 -0.004 0.000 1.054 30 V CA -0.773 61.528 62.300 0.000 0.000 0.928 30 V CB 2.018 33.844 31.823 0.004 0.000 1.007 30 V HN 0.538 nan 8.190 nan 0.000 0.437 31 I N 2.010 122.563 120.570 -0.027 0.000 2.730 31 I HA 0.575 4.745 4.170 0.000 0.000 0.298 31 I C -0.421 175.692 176.117 -0.007 0.000 1.089 31 I CA -0.123 61.173 61.300 -0.008 0.000 1.041 31 I CB 2.503 40.510 38.000 0.011 0.000 1.235 31 I HN 0.680 nan 8.210 nan 0.000 0.423 32 S N 5.771 121.476 115.700 0.009 0.000 2.451 32 S HA 0.455 4.925 4.470 0.000 0.000 0.301 32 S C -1.152 173.460 174.600 0.020 0.000 1.116 32 S CA -0.409 57.797 58.200 0.010 0.000 1.093 32 S CB 1.171 64.359 63.200 -0.021 0.000 1.017 32 S HN 0.466 nan 8.310 nan 0.000 0.482 33 Y N 4.509 124.781 120.300 -0.048 0.000 2.341 33 Y HA 0.480 5.030 4.550 -0.000 0.000 0.338 33 Y C -2.601 173.267 175.900 -0.054 0.000 0.965 33 Y CA -2.003 56.062 58.100 -0.059 0.000 1.108 33 Y CB 1.754 40.163 38.460 -0.085 0.000 1.180 33 Y HN 0.416 nan 8.280 nan 0.000 0.458 34 P HA 0.339 nan 4.420 nan 0.000 0.286 34 P C -1.459 175.763 177.300 -0.128 0.000 1.261 34 P CA -0.050 62.865 63.100 -0.308 0.000 0.821 34 P CB 1.472 32.960 31.700 -0.353 0.000 1.013 35 F N -1.347 118.524 119.950 -0.133 0.000 2.668 35 F HA 0.685 5.212 4.527 -0.000 0.000 0.309 35 F C -1.552 174.249 175.800 0.001 0.000 1.117 35 F CA -1.187 56.773 58.000 -0.067 0.000 0.951 35 F CB 1.795 40.705 39.000 -0.150 0.000 1.323 35 F HN 0.340 nan 8.300 nan 0.000 0.451 36 Q N 2.586 122.537 119.800 0.251 0.000 2.271 36 Q HA 0.715 5.055 4.340 0.000 0.000 0.268 36 Q C -2.226 173.937 176.000 0.272 0.000 1.021 36 Q CA -0.540 55.373 55.803 0.183 0.000 0.802 36 Q CB 2.351 31.121 28.738 0.054 0.000 1.282 36 Q HN 0.854 nan 8.270 nan 0.000 0.431 37 I N 2.571 123.314 120.570 0.289 0.000 2.498 37 I HA 0.334 4.504 4.170 0.000 0.000 0.290 37 I C -0.412 175.787 176.117 0.137 0.000 1.032 37 I CA -0.779 60.649 61.300 0.214 0.000 1.073 37 I CB 2.505 40.653 38.000 0.246 0.000 1.251 37 I HN 0.554 nan 8.210 nan 0.000 0.426 38 T N 6.649 121.248 114.554 0.074 0.000 2.761 38 T HA 0.317 4.667 4.350 0.000 0.000 0.296 38 T C 1.166 175.903 174.700 0.062 0.000 0.934 38 T CA -0.111 62.014 62.100 0.042 0.000 1.091 38 T CB 0.815 69.675 68.868 -0.014 0.000 0.896 38 T HN 0.422 nan 8.240 nan 0.000 0.515 39 L N 1.885 123.141 121.223 0.055 0.000 2.425 39 L HA 0.503 4.843 4.340 0.000 0.000 0.215 39 L C 1.043 177.928 176.870 0.025 0.000 1.065 39 L CA 0.049 54.915 54.840 0.043 0.000 0.842 39 L CB 0.105 42.171 42.059 0.012 0.000 1.033 39 L HN 0.694 nan 8.230 nan 0.000 0.474 40 A N -0.915 121.909 122.820 0.007 0.000 2.599 40 A HA 0.613 4.933 4.320 0.000 0.000 0.294 40 A C -1.098 176.513 177.584 0.045 0.000 1.055 40 A CA -0.450 51.593 52.037 0.009 0.000 0.683 40 A CB 1.108 20.056 19.000 -0.088 0.000 1.278 40 A HN -0.072 nan 8.150 nan 0.000 0.412 41 S N 1.036 116.756 115.700 0.033 0.000 2.433 41 S HA 0.711 5.181 4.470 0.000 0.000 0.310 41 S C -0.322 174.202 174.600 -0.127 0.000 1.097 41 S CA -0.454 57.702 58.200 -0.074 0.000 1.103 41 S CB 0.510 63.690 63.200 -0.033 0.000 0.992 41 S HN 0.570 nan 8.310 nan 0.000 0.469 42 L N 1.397 122.505 121.223 -0.192 0.000 2.298 42 L HA 0.874 5.214 4.340 0.000 0.000 0.268 42 L C 1.303 178.081 176.870 -0.153 0.000 1.010 42 L CA -0.774 53.986 54.840 -0.135 0.000 0.812 42 L CB 1.151 43.142 42.059 -0.114 0.000 1.331 42 L HN 0.865 nan 8.230 nan 0.000 0.450 43 G N -0.486 108.247 108.800 -0.111 0.000 2.232 43 G HA2 -0.303 3.657 3.960 0.000 0.000 0.226 43 G HA3 -0.303 3.657 3.960 0.000 0.000 0.226 43 G C 0.829 175.659 174.900 -0.117 0.000 0.996 43 G CA 0.514 45.550 45.100 -0.106 0.000 0.626 43 G HN 0.722 nan 8.290 nan 0.000 0.509 44 T N -1.090 113.393 114.554 -0.117 0.000 3.081 44 T HA 0.485 4.835 4.350 0.000 0.000 0.250 44 T C 0.488 175.139 174.700 -0.082 0.000 1.100 44 T CA 1.356 63.385 62.100 -0.117 0.000 1.038 44 T CB 0.104 68.906 68.868 -0.109 0.000 0.962 44 T HN 1.388 nan 8.240 nan 0.000 0.516 45 E N -0.134 120.025 120.200 -0.068 0.000 2.389 45 E HA 0.257 4.607 4.350 0.000 0.000 0.281 45 E C -2.157 174.408 176.600 -0.059 0.000 1.072 45 E CA -1.035 55.334 56.400 -0.053 0.000 0.845 45 E CB 0.160 29.836 29.700 -0.040 0.000 1.239 45 E HN -0.097 nan 8.360 nan 0.000 0.434 46 D N 0.692 121.053 120.400 -0.065 0.000 2.472 46 D HA 0.415 5.055 4.640 0.000 0.000 0.237 46 D C -0.526 175.724 176.300 -0.083 0.000 1.141 46 D CA 0.934 54.872 54.000 -0.104 0.000 0.875 46 D CB 1.200 41.941 40.800 -0.098 0.000 1.192 46 D HN 0.654 nan 8.370 nan 0.000 0.450 47 A N 0.614 123.369 122.820 -0.108 0.000 2.539 47 A HA 0.865 5.185 4.320 0.000 0.000 0.296 47 A C -1.475 176.068 177.584 -0.070 0.000 1.073 47 A CA -0.387 51.628 52.037 -0.036 0.000 0.700 47 A CB 2.001 21.041 19.000 0.067 0.000 1.296 47 A HN 0.658 nan 8.150 nan 0.000 0.405 48 A N 1.278 124.035 122.820 -0.105 0.000 2.530 48 A HA 0.693 5.013 4.320 0.000 0.000 0.297 48 A C -1.425 175.938 177.584 -0.368 0.000 1.059 48 A CA -0.085 51.829 52.037 -0.206 0.000 0.782 48 A CB 1.339 20.367 19.000 0.047 0.000 1.301 48 A HN 0.998 nan 8.150 nan 0.000 0.394 49 D N 0.009 119.948 120.400 -0.768 0.000 2.677 49 D HA 0.731 5.371 4.640 0.000 0.000 0.298 49 D C -0.752 175.273 176.300 -0.458 0.000 1.250 49 D CA 0.685 54.373 54.000 -0.521 0.000 0.888 49 D CB 1.978 42.556 40.800 -0.371 0.000 1.397 49 D HN 0.930 nan 8.370 nan 0.000 0.461 50 S N 0.151 115.741 115.700 -0.184 0.000 2.594 50 S HA 0.683 5.153 4.470 0.000 0.000 0.296 50 S C -1.407 173.206 174.600 0.021 0.000 1.124 50 S CA -0.657 57.503 58.200 -0.067 0.000 1.011 50 S CB 1.234 64.413 63.200 -0.035 0.000 1.016 50 S HN 0.258 nan 8.310 nan 0.000 0.485 51 V N 3.158 123.120 119.914 0.081 0.000 2.357 51 V HA 0.533 4.653 4.120 0.000 0.000 0.284 51 V C 0.326 176.500 176.094 0.134 0.000 1.018 51 V CA -0.639 61.732 62.300 0.119 0.000 0.841 51 V CB 1.472 33.393 31.823 0.162 0.000 0.991 51 V HN 0.970 nan 8.190 nan 0.000 0.437 52 S N 5.059 120.829 115.700 0.116 0.000 2.416 52 S HA 0.317 4.787 4.470 0.000 0.000 0.287 52 S C 1.348 176.030 174.600 0.137 0.000 1.139 52 S CA -0.719 57.557 58.200 0.126 0.000 1.058 52 S CB 0.133 63.387 63.200 0.091 0.000 0.967 52 S HN 0.520 nan 8.310 nan 0.000 0.495 53 I N 4.470 125.151 120.570 0.184 0.000 2.208 53 I HA -0.156 4.014 4.170 0.000 0.000 0.245 53 I C 2.557 178.736 176.117 0.103 0.000 1.097 53 I CA 1.387 62.790 61.300 0.172 0.000 1.363 53 I CB -1.787 36.341 38.000 0.214 0.000 1.051 53 I HN 0.729 nan 8.210 nan 0.000 0.413 54 A N 0.310 123.186 122.820 0.094 0.000 2.121 54 A HA -0.099 4.221 4.320 0.000 0.000 0.218 54 A C 2.115 179.730 177.584 0.051 0.000 1.154 54 A CA 1.589 53.666 52.037 0.067 0.000 0.679 54 A CB -0.496 18.549 19.000 0.075 0.000 0.795 54 A HN 0.542 nan 8.150 nan 0.000 0.458 55 S N -0.875 114.859 115.700 0.057 0.000 2.663 55 S HA 0.117 4.587 4.470 0.000 0.000 0.243 55 S C 0.166 174.790 174.600 0.040 0.000 1.009 55 S CA -0.494 57.731 58.200 0.041 0.000 0.988 55 S CB -0.581 62.643 63.200 0.040 0.000 0.896 55 S HN 0.485 nan 8.310 nan 0.000 0.502 56 N N 2.388 121.116 118.700 0.047 0.000 2.452 56 N HA 0.016 4.756 4.740 0.000 0.000 0.266 56 N C 1.242 176.766 175.510 0.022 0.000 1.175 56 N CA 0.640 53.717 53.050 0.045 0.000 0.945 56 N CB 1.416 39.939 38.487 0.060 0.000 1.063 56 N HN 0.378 nan 8.380 nan 0.000 0.472 57 S N 3.435 119.146 115.700 0.019 0.000 2.365 57 S HA -0.156 4.314 4.470 0.000 0.000 0.225 57 S C 1.800 176.391 174.600 -0.016 0.000 1.039 57 S CA 1.632 59.832 58.200 0.001 0.000 1.033 57 S CB -0.240 62.963 63.200 0.004 0.000 0.887 57 S HN 0.439 nan 8.310 nan 0.000 0.447 58 V N 1.678 121.590 119.914 -0.004 0.000 2.307 58 V HA -0.054 4.066 4.120 0.000 0.000 0.245 58 V C 2.522 178.600 176.094 -0.026 0.000 1.045 58 V CA 1.681 63.970 62.300 -0.019 0.000 1.024 58 V CB -0.894 30.945 31.823 0.026 0.000 0.651 58 V HN 0.540 nan 8.190 nan 0.000 0.449 59 L N 1.157 122.378 121.223 -0.003 0.000 2.191 59 L HA -0.034 4.306 4.340 0.000 0.000 0.212 59 L C 2.359 179.239 176.870 0.017 0.000 1.103 59 L CA 2.110 56.943 54.840 -0.011 0.000 0.769 59 L CB -0.935 41.041 42.059 -0.139 0.000 0.908 59 L HN 0.229 nan 8.230 nan 0.000 0.438 60 A N -1.258 121.552 122.820 -0.016 0.000 2.067 60 A HA -0.187 4.133 4.320 0.000 0.000 0.219 60 A C 2.312 179.865 177.584 -0.052 0.000 1.158 60 A CA 1.776 53.804 52.037 -0.016 0.000 0.661 60 A CB -1.216 17.774 19.000 -0.016 0.000 0.801 60 A HN 0.626 nan 8.150 nan 0.000 0.452 61 T N -3.712 110.759 114.554 -0.139 0.000 2.962 61 T HA -0.144 4.206 4.350 0.000 0.000 0.270 61 T C 1.599 176.127 174.700 -0.286 0.000 1.088 61 T CA 1.487 63.446 62.100 -0.237 0.000 1.127 61 T CB -0.563 68.103 68.868 -0.336 0.000 0.883 61 T HN 0.548 nan 8.240 nan 0.000 0.493 62 Y N 2.047 122.310 120.300 -0.062 0.000 2.301 62 Y HA 0.081 4.631 4.550 0.000 0.000 0.295 62 Y C 3.196 179.119 175.900 0.038 0.000 1.119 62 Y CA 1.133 59.198 58.100 -0.058 0.000 1.162 62 Y CB -0.298 38.100 38.460 -0.104 0.000 1.046 62 Y HN 0.394 nan 8.280 nan 0.000 0.538 63 T N -2.370 112.291 114.554 0.177 0.000 3.055 63 T HA 0.043 4.393 4.350 0.000 0.000 0.265 63 T C 2.012 176.796 174.700 0.139 0.000 1.111 63 T CA 0.607 62.810 62.100 0.172 0.000 1.118 63 T CB -0.384 68.539 68.868 0.092 0.000 0.909 63 T HN 0.261 nan 8.240 nan 0.000 0.501 64 A N 2.145 125.000 122.820 0.059 0.000 1.948 64 A HA 0.086 4.406 4.320 0.000 0.000 0.220 64 A C 2.278 179.845 177.584 -0.028 0.000 1.177 64 A CA 1.336 53.376 52.037 0.005 0.000 0.636 64 A CB -0.877 18.102 19.000 -0.035 0.000 0.815 64 A HN 0.610 nan 8.150 nan 0.000 0.449 65 L N -2.189 119.001 121.223 -0.056 0.000 2.552 65 L HA 0.070 4.410 4.340 0.000 0.000 0.227 65 L C 0.157 176.698 176.870 -0.549 0.000 1.146 65 L CA 0.118 54.770 54.840 -0.314 0.000 0.858 65 L CB -0.422 41.366 42.059 -0.452 0.000 0.969 65 L HN 0.414 nan 8.230 nan 0.000 0.451 66 Y N -1.888 118.425 120.300 0.022 0.000 2.633 66 Y HA 0.391 4.941 4.550 -0.000 0.000 0.339 66 Y C 1.135 177.062 175.900 0.045 0.000 1.045 66 Y CA -1.009 57.116 58.100 0.041 0.000 1.098 66 Y CB 1.120 39.616 38.460 0.060 0.000 1.296 66 Y HN -0.329 nan 8.280 nan 0.000 0.494 67 R N -0.970 119.677 120.500 0.244 0.000 2.206 67 R HA 0.067 4.407 4.340 0.000 0.000 0.198 67 R C -0.188 176.239 176.300 0.211 0.000 0.986 67 R CA 0.344 56.547 56.100 0.171 0.000 1.029 67 R CB 0.397 30.780 30.300 0.137 0.000 0.966 67 R HN 0.496 nan 8.270 nan 0.000 0.487 68 H N -0.063 119.088 119.070 0.134 0.000 2.547 68 H HA 0.570 5.126 4.556 0.000 0.000 0.342 68 H C -1.696 173.680 175.328 0.080 0.000 1.048 68 H CA -0.499 55.610 56.048 0.101 0.000 1.204 68 H CB 1.800 31.612 29.762 0.084 0.000 1.493 68 H HN 0.116 nan 8.280 nan 0.000 0.511 69 A N 4.856 127.545 122.820 -0.218 0.000 2.359 69 A HA 0.375 4.695 4.320 0.000 0.000 0.303 69 A C -1.094 176.380 177.584 -0.182 0.000 1.066 69 A CA -0.713 51.259 52.037 -0.109 0.000 0.730 69 A CB 1.859 20.842 19.000 -0.027 0.000 1.211 69 A HN 0.733 nan 8.150 nan 0.000 0.439 70 Q N 2.644 122.401 119.800 -0.072 0.000 2.285 70 Q HA 0.614 4.954 4.340 0.000 0.000 0.269 70 Q C -1.745 174.262 176.000 0.013 0.000 1.030 70 Q CA -0.606 55.172 55.803 -0.041 0.000 0.788 70 Q CB 1.468 30.220 28.738 0.022 0.000 1.266 70 Q HN 0.759 nan 8.270 nan 0.000 0.438 71 L N 4.141 125.371 121.223 0.012 0.000 2.410 71 L HA 0.198 4.538 4.340 0.000 0.000 0.273 71 L C 1.111 177.993 176.870 0.020 0.000 1.152 71 L CA 0.182 55.047 54.840 0.042 0.000 0.855 71 L CB 0.703 42.777 42.059 0.024 0.000 1.129 71 L HN 0.766 nan 8.230 nan 0.000 0.463 72 K N 1.479 121.904 120.400 0.042 0.000 2.244 72 K HA 0.074 4.394 4.320 0.000 0.000 0.200 72 K C 0.011 176.639 176.600 0.047 0.000 1.052 72 K CA 0.278 56.584 56.287 0.031 0.000 0.980 72 K CB 0.422 32.943 32.500 0.034 0.000 0.838 72 K HN 0.678 nan 8.250 nan 0.000 0.481 73 H N -0.996 118.034 119.070 -0.067 0.000 2.974 73 H HA 0.489 5.045 4.556 -0.000 0.000 0.366 73 H C -2.211 173.047 175.328 -0.116 0.000 1.155 73 H CA -0.973 55.017 56.048 -0.097 0.000 1.186 73 H CB 1.664 31.364 29.762 -0.103 0.000 1.799 73 H HN 0.012 nan 8.280 nan 0.000 0.541 74 L N 4.588 125.781 121.223 -0.049 0.000 2.565 74 L HA 0.456 4.796 4.340 0.000 0.000 0.261 74 L C -1.905 174.925 176.870 -0.066 0.000 0.932 74 L CA -0.350 54.467 54.840 -0.040 0.000 0.878 74 L CB 1.634 43.582 42.059 -0.185 0.000 1.333 74 L HN 0.818 nan 8.230 nan 0.000 0.409 75 K N 3.936 124.414 120.400 0.131 0.000 2.533 75 K HA 0.988 5.308 4.320 0.000 0.000 0.272 75 K C -1.835 175.015 176.600 0.417 0.000 0.985 75 K CA -0.628 55.815 56.287 0.261 0.000 0.876 75 K CB 2.011 34.636 32.500 0.208 0.000 1.452 75 K HN 0.737 nan 8.250 nan 0.000 0.439 76 A N 0.936 124.030 122.820 0.456 0.000 2.340 76 A HA 0.740 5.060 4.320 0.000 0.000 0.331 76 A C -0.962 176.688 177.584 0.110 0.000 1.140 76 A CA -0.617 51.582 52.037 0.269 0.000 0.801 76 A CB 1.659 20.727 19.000 0.112 0.000 1.234 76 A HN 0.659 nan 8.150 nan 0.000 0.469 77 T N 1.484 116.061 114.554 0.039 0.000 2.912 77 T HA 0.551 4.901 4.350 0.000 0.000 0.299 77 T C -0.743 173.872 174.700 -0.142 0.000 1.052 77 T CA -0.105 61.932 62.100 -0.105 0.000 0.996 77 T CB 1.043 69.809 68.868 -0.170 0.000 1.070 77 T HN 0.457 nan 8.240 nan 0.000 0.465 78 I N 3.263 123.672 120.570 -0.268 0.000 2.355 78 I HA 0.318 4.488 4.170 0.000 0.000 0.288 78 I C -0.101 175.886 176.117 -0.216 0.000 0.999 78 I CA -0.778 60.413 61.300 -0.182 0.000 1.163 78 I CB 0.899 38.743 38.000 -0.260 0.000 1.316 78 I HN 0.537 nan 8.210 nan 0.000 0.454 79 H N 7.039 126.106 119.070 -0.005 0.000 2.556 79 H HA 0.328 4.884 4.556 0.000 0.000 0.310 79 H C -2.392 172.969 175.328 0.055 0.000 1.057 79 H CA -1.852 54.216 56.048 0.034 0.000 1.264 79 H CB 1.516 31.330 29.762 0.087 0.000 1.404 79 H HN 0.288 nan 8.280 nan 0.000 0.462 80 P HA 0.039 nan 4.420 nan 0.000 0.277 80 P C 0.155 177.533 177.300 0.131 0.000 1.240 80 P CA -0.297 62.853 63.100 0.082 0.000 0.798 80 P CB 1.553 33.277 31.700 0.041 0.000 0.979 81 T N -1.742 112.885 114.554 0.122 0.000 2.905 81 T HA 0.319 4.669 4.350 0.000 0.000 0.283 81 T C 1.220 176.078 174.700 0.263 0.000 1.031 81 T CA -0.664 61.554 62.100 0.196 0.000 1.002 81 T CB 0.483 69.479 68.868 0.213 0.000 1.200 81 T HN 0.545 nan 8.240 nan 0.000 0.560 82 Y N -0.389 119.940 120.300 0.048 0.000 2.639 82 Y HA 0.141 4.691 4.550 0.000 0.000 0.297 82 Y C 1.724 177.658 175.900 0.057 0.000 1.151 82 Y CA -0.150 57.978 58.100 0.046 0.000 1.335 82 Y CB -0.451 38.035 38.460 0.043 0.000 0.994 82 Y HN 0.223 nan 8.280 nan 0.000 0.548 83 M N 0.639 120.283 119.600 0.073 0.000 2.465 83 M HA 0.173 4.653 4.480 0.000 0.000 0.249 83 M C 2.355 178.712 176.300 0.094 0.000 1.130 83 M CA 0.714 55.981 55.300 -0.055 0.000 1.067 83 M CB -0.355 32.178 32.600 -0.112 0.000 1.394 83 M HN 0.517 nan 8.290 nan 0.000 0.483 84 A N 1.878 124.748 122.820 0.083 0.000 1.883 84 A HA -0.101 4.219 4.320 0.000 0.000 0.217 84 A C -0.455 177.168 177.584 0.065 0.000 1.186 84 A CA 1.543 53.625 52.037 0.074 0.000 0.624 84 A CB -1.956 17.076 19.000 0.052 0.000 0.822 84 A HN 0.289 nan 8.150 nan 0.000 0.444 85 P HA -0.134 nan 4.420 nan 0.000 0.218 85 P C 1.309 178.584 177.300 -0.042 0.000 1.148 85 P CA 1.673 64.778 63.100 0.009 0.000 0.822 85 P CB 0.036 31.742 31.700 0.009 0.000 0.784 86 K N -1.580 118.779 120.400 -0.069 0.000 2.305 86 K HA 0.007 4.327 4.320 0.000 0.000 0.199 86 K C -0.007 176.295 176.600 -0.496 0.000 1.047 86 K CA 0.674 56.782 56.287 -0.297 0.000 0.976 86 K CB -0.139 32.139 32.500 -0.369 0.000 0.765 86 K HN 0.113 nan 8.250 nan 0.000 0.474 87 Y N 0.776 121.049 120.300 -0.045 0.000 2.658 87 Y HA 0.356 4.906 4.550 -0.000 0.000 0.362 87 Y C -2.407 173.477 175.900 -0.028 0.000 1.017 87 Y CA -3.351 54.726 58.100 -0.039 0.000 1.134 87 Y CB 0.630 39.059 38.460 -0.052 0.000 1.144 87 Y HN -0.077 nan 8.280 nan 0.000 0.655 88 P HA -0.022 nan 4.420 nan 0.000 0.261 88 P C -0.147 177.190 177.300 0.062 0.000 1.173 88 P CA 0.770 63.904 63.100 0.056 0.000 0.760 88 P CB 0.706 32.429 31.700 0.038 0.000 0.783 89 T N 2.016 116.599 114.554 0.048 0.000 2.861 89 T HA 0.324 4.674 4.350 0.000 0.000 0.287 89 T C -0.057 174.664 174.700 0.035 0.000 1.003 89 T CA -0.487 61.630 62.100 0.027 0.000 0.977 89 T CB 1.020 69.885 68.868 -0.004 0.000 0.996 89 T HN 0.050 nan 8.240 nan 0.000 0.448 90 S N 1.919 117.637 115.700 0.029 0.000 2.523 90 S HA 0.576 5.046 4.470 0.000 0.000 0.275 90 S C -0.344 174.208 174.600 -0.080 0.000 1.281 90 S CA -0.555 57.666 58.200 0.033 0.000 1.050 90 S CB 0.380 63.645 63.200 0.110 0.000 0.937 90 S HN 0.500 nan 8.310 nan 0.000 0.492 91 V N 2.744 122.597 119.914 -0.101 0.000 2.623 91 V HA 0.773 4.893 4.120 0.000 0.000 0.304 91 V C -0.322 175.727 176.094 -0.075 0.000 1.054 91 V CA -0.727 61.538 62.300 -0.059 0.000 0.882 91 V CB 1.586 33.415 31.823 0.010 0.000 1.002 91 V HN 0.926 nan 8.190 nan 0.000 0.424 92 A N 5.683 128.468 122.820 -0.057 0.000 2.371 92 A HA 1.048 5.368 4.320 0.000 0.000 0.311 92 A C -1.161 176.480 177.584 0.095 0.000 1.068 92 A CA -0.505 51.513 52.037 -0.033 0.000 0.744 92 A CB 1.597 20.558 19.000 -0.066 0.000 1.239 92 A HN 1.210 nan 8.150 nan 0.000 0.435 93 L N -0.056 121.217 121.223 0.082 0.000 2.469 93 L HA 0.989 5.329 4.340 0.000 0.000 0.256 93 L C -0.780 176.082 176.870 -0.013 0.000 1.006 93 L CA -1.057 53.806 54.840 0.038 0.000 0.832 93 L CB 1.529 43.588 42.059 -0.001 0.000 1.421 93 L HN 0.914 nan 8.230 nan 0.000 0.410 94 V N -0.072 119.796 119.914 -0.076 0.000 3.077 94 V HA 0.578 4.698 4.120 0.000 0.000 0.299 94 V C -1.949 174.112 176.094 -0.056 0.000 1.276 94 V CA -0.391 61.892 62.300 -0.029 0.000 0.993 94 V CB 2.359 34.199 31.823 0.029 0.000 1.076 94 V HN 0.803 nan 8.190 nan 0.000 0.434 95 W N 5.247 126.594 121.300 0.079 0.000 2.391 95 W HA 0.740 5.400 4.660 0.000 0.000 0.311 95 W C -0.191 176.372 176.519 0.073 0.000 1.087 95 W CA -0.543 56.849 57.345 0.078 0.000 1.209 95 W CB 1.952 31.454 29.460 0.070 0.000 1.273 95 W HN 0.654 nan 8.180 nan 0.000 0.482 96 V N 1.495 121.611 119.914 0.337 0.000 3.114 96 V HA 0.673 4.793 4.120 0.000 0.000 0.308 96 V C -2.819 173.385 176.094 0.183 0.000 1.168 96 V CA -3.503 58.923 62.300 0.211 0.000 1.015 96 V CB 1.652 33.562 31.823 0.144 0.000 1.050 96 V HN 0.226 nan 8.190 nan 0.000 0.433 97 P HA 0.284 nan 4.420 nan 0.000 0.269 97 P C 0.735 178.096 177.300 0.101 0.000 1.215 97 P CA 0.536 63.694 63.100 0.097 0.000 0.780 97 P CB 0.886 32.626 31.700 0.066 0.000 0.898 98 A N 2.989 125.869 122.820 0.099 0.000 2.024 98 A HA -0.196 4.124 4.320 0.000 0.000 0.220 98 A C 1.363 178.990 177.584 0.072 0.000 1.164 98 A CA 1.711 53.803 52.037 0.092 0.000 0.643 98 A CB -1.220 17.836 19.000 0.093 0.000 0.806 98 A HN 0.702 nan 8.150 nan 0.000 0.451 99 N N -0.125 118.614 118.700 0.065 0.000 2.362 99 N HA 0.047 4.787 4.740 0.000 0.000 0.204 99 N C 0.268 175.805 175.510 0.046 0.000 1.166 99 N CA 0.631 53.712 53.050 0.052 0.000 0.831 99 N CB -0.500 38.017 38.487 0.050 0.000 1.008 99 N HN 0.229 nan 8.380 nan 0.000 0.472 100 S N 0.183 115.915 115.700 0.052 0.000 2.584 100 S HA 0.209 4.679 4.470 0.000 0.000 0.273 100 S C 1.043 175.665 174.600 0.037 0.000 1.311 100 S CA -0.324 57.903 58.200 0.046 0.000 1.034 100 S CB 0.581 63.817 63.200 0.060 0.000 0.939 100 S HN 0.418 nan 8.310 nan 0.000 0.513 101 T N 1.688 116.259 114.554 0.028 0.000 3.163 101 T HA 0.493 4.843 4.350 0.000 0.000 0.252 101 T C 0.544 175.252 174.700 0.014 0.000 1.056 101 T CA -0.010 62.102 62.100 0.019 0.000 0.947 101 T CB -0.270 68.606 68.868 0.014 0.000 1.016 101 T HN 0.766 nan 8.240 nan 0.000 0.554 102 A N 2.160 124.992 122.820 0.019 0.000 2.407 102 A HA 0.588 4.908 4.320 0.000 0.000 0.248 102 A C 0.829 178.413 177.584 -0.000 0.000 1.082 102 A CA -0.331 51.712 52.037 0.011 0.000 0.785 102 A CB 0.166 19.180 19.000 0.022 0.000 1.020 102 A HN 0.636 nan 8.150 nan 0.000 0.489 103 T N -1.585 112.957 114.554 -0.019 0.000 2.942 103 T HA 0.470 4.820 4.350 0.000 0.000 0.289 103 T C 1.060 175.726 174.700 -0.056 0.000 1.044 103 T CA 0.020 62.100 62.100 -0.034 0.000 1.023 103 T CB 1.124 69.969 68.868 -0.039 0.000 1.123 103 T HN 0.748 nan 8.240 nan 0.000 0.512 104 S N 0.520 116.181 115.700 -0.066 0.000 2.440 104 S HA -0.154 4.316 4.470 0.000 0.000 0.240 104 S C 1.914 176.408 174.600 -0.176 0.000 1.014 104 S CA 1.583 59.739 58.200 -0.074 0.000 0.980 104 S CB -1.135 62.039 63.200 -0.042 0.000 0.775 104 S HN 1.054 nan 8.310 nan 0.000 0.499 105 T N -0.854 113.569 114.554 -0.219 0.000 3.107 105 T HA 0.187 4.537 4.350 0.000 0.000 0.249 105 T C 0.864 175.421 174.700 -0.239 0.000 1.096 105 T CA -0.123 61.752 62.100 -0.376 0.000 1.012 105 T CB -0.215 68.476 68.868 -0.294 0.000 0.977 105 T HN 0.480 nan 8.240 nan 0.000 0.527 106 Q N 0.342 120.058 119.800 -0.141 0.000 2.165 106 Q HA 0.332 4.672 4.340 0.000 0.000 0.245 106 Q C 1.287 177.258 176.000 -0.049 0.000 0.841 106 Q CA -0.265 55.490 55.803 -0.081 0.000 1.078 106 Q CB 0.724 29.432 28.738 -0.049 0.000 1.169 106 Q HN 0.298 nan 8.270 nan 0.000 0.475 107 V N 0.728 120.608 119.914 -0.056 0.000 2.255 107 V HA -0.282 3.838 4.120 0.000 0.000 0.247 107 V C 1.898 177.989 176.094 -0.005 0.000 1.051 107 V CA 1.781 64.073 62.300 -0.014 0.000 1.018 107 V CB -0.253 31.574 31.823 0.007 0.000 0.641 107 V HN 0.522 nan 8.190 nan 0.000 0.445 108 L N -0.147 121.072 121.223 -0.006 0.000 2.622 108 L HA -0.065 4.275 4.340 0.000 0.000 0.233 108 L C 1.301 178.164 176.870 -0.011 0.000 1.156 108 L CA 0.826 55.659 54.840 -0.011 0.000 0.866 108 L CB -0.439 41.610 42.059 -0.016 0.000 0.980 108 L HN 0.407 nan 8.230 nan 0.000 0.448 109 D N -0.788 119.608 120.400 -0.007 0.000 2.363 109 D HA 0.096 4.736 4.640 0.000 0.000 0.214 109 D C 0.261 176.579 176.300 0.030 0.000 1.093 109 D CA 0.325 54.328 54.000 0.005 0.000 0.837 109 D CB 0.796 41.592 40.800 -0.006 0.000 0.948 109 D HN 0.123 nan 8.370 nan 0.000 0.507 110 T N 0.348 114.925 114.554 0.038 0.000 2.829 110 T HA 0.144 4.494 4.350 0.000 0.000 0.280 110 T C -0.382 174.383 174.700 0.108 0.000 0.999 110 T CA -0.583 61.563 62.100 0.077 0.000 0.983 110 T CB 1.747 70.655 68.868 0.066 0.000 0.968 110 T HN -0.034 nan 8.240 nan 0.000 0.446 111 Y N 2.264 122.579 120.300 0.024 0.000 2.810 111 Y HA 0.284 4.834 4.550 0.000 0.000 0.332 111 Y C 1.411 177.338 175.900 0.045 0.000 1.243 111 Y CA 1.707 59.824 58.100 0.028 0.000 1.537 111 Y CB -0.108 38.368 38.460 0.027 0.000 1.265 111 Y HN 1.014 nan 8.280 nan 0.000 0.572 112 G N 3.144 111.637 108.800 -0.511 0.000 2.205 112 G HA2 -0.264 3.696 3.960 0.000 0.000 0.261 112 G HA3 -0.264 3.696 3.960 0.000 0.000 0.261 112 G C 0.560 175.394 174.900 -0.110 0.000 0.980 112 G CA 0.056 44.954 45.100 -0.336 0.000 0.632 112 G HN 1.301 nan 8.290 nan 0.000 0.533 113 G N -0.198 108.563 108.800 -0.066 0.000 2.441 113 G HA2 0.546 4.506 3.960 0.000 0.000 0.243 113 G HA3 0.546 4.506 3.960 0.000 0.000 0.243 113 G C -0.139 174.714 174.900 -0.079 0.000 1.281 113 G CA 0.010 45.090 45.100 -0.033 0.000 0.854 113 G HN 0.805 nan 8.290 nan 0.000 0.560 114 L N 1.474 122.638 121.223 -0.099 0.000 2.388 114 L HA 0.422 4.762 4.340 0.000 0.000 0.264 114 L C -0.590 176.109 176.870 -0.286 0.000 0.998 114 L CA -1.098 53.581 54.840 -0.269 0.000 0.817 114 L CB 2.710 44.505 42.059 -0.440 0.000 1.338 114 L HN 0.539 nan 8.230 nan 0.000 0.414 115 H N 2.576 121.376 119.070 -0.450 0.000 2.589 115 H HA 0.523 5.079 4.556 -0.000 0.000 0.335 115 H C -1.672 173.441 175.328 -0.358 0.000 1.019 115 H CA -0.465 55.432 56.048 -0.251 0.000 1.213 115 H CB 1.211 30.914 29.762 -0.099 0.000 1.472 115 H HN 0.320 nan 8.280 nan 0.000 0.508 116 F N 2.237 122.233 119.950 0.076 0.000 2.575 116 F HA 0.332 4.859 4.527 -0.000 0.000 0.330 116 F C 0.273 176.134 175.800 0.103 0.000 1.056 116 F CA -0.872 57.183 58.000 0.092 0.000 0.964 116 F CB 1.375 40.384 39.000 0.015 0.000 1.258 116 F HN 0.425 nan 8.300 nan 0.000 0.484 117 C N 4.772 124.260 119.300 0.314 0.000 2.264 117 C HA 0.630 5.090 4.460 0.000 0.000 0.322 117 C C -0.595 174.475 174.990 0.134 0.000 1.210 117 C CA -0.766 58.366 59.018 0.191 0.000 1.539 117 C CB -1.603 26.226 27.740 0.147 0.000 2.167 117 C HN 0.486 nan 8.230 nan 0.000 0.463 118 I N 6.890 127.512 120.570 0.086 0.000 2.352 118 I HA 0.486 4.656 4.170 0.000 0.000 0.290 118 I C 1.253 177.392 176.117 0.037 0.000 1.036 118 I CA 1.351 62.673 61.300 0.036 0.000 1.336 118 I CB 0.141 38.139 38.000 -0.004 0.000 1.407 118 I HN 1.111 nan 8.210 nan 0.000 0.497 119 G N 5.188 114.008 108.800 0.033 0.000 2.525 119 G HA2 0.049 4.009 3.960 0.000 0.000 0.248 119 G HA3 0.049 4.009 3.960 0.000 0.000 0.248 119 G C 0.629 175.548 174.900 0.032 0.000 1.238 119 G CA 0.160 45.280 45.100 0.034 0.000 0.926 119 G HN 1.610 nan 8.290 nan 0.000 0.574 120 G N -3.290 105.522 108.800 0.020 0.000 2.284 120 G HA2 0.058 4.018 3.960 0.000 0.000 0.230 120 G HA3 0.058 4.018 3.960 0.000 0.000 0.230 120 G C 1.156 176.053 174.900 -0.004 0.000 1.021 120 G CA 1.784 46.887 45.100 0.006 0.000 0.619 120 G HN 2.294 nan 8.290 nan 0.000 0.510 121 S N -2.663 113.040 115.700 0.006 0.000 6.541 121 S HA 0.194 4.664 4.470 0.000 0.000 0.087 121 S C 0.546 175.155 174.600 0.014 0.000 1.262 121 S CA 1.173 59.376 58.200 0.004 0.000 1.323 121 S CB -0.633 62.569 63.200 0.003 0.000 1.739 121 S HN 1.861 nan 8.310 nan 0.000 0.531 122 V N 1.461 121.387 119.914 0.019 0.000 3.438 122 V HA 0.819 4.939 4.120 0.000 0.000 0.298 122 V C -0.638 175.473 176.094 0.028 0.000 1.148 122 V CA -0.003 62.311 62.300 0.023 0.000 0.994 122 V CB 0.653 32.491 31.823 0.025 0.000 1.236 122 V HN 0.680 nan 8.190 nan 0.000 0.455 123 N N -0.156 118.559 118.700 0.026 0.000 2.791 123 N HA -0.127 4.613 4.740 0.000 0.000 0.250 123 N C 0.184 175.697 175.510 0.006 0.000 1.082 123 N CA 1.004 54.065 53.050 0.018 0.000 0.680 123 N CB -1.518 36.990 38.487 0.034 0.000 0.918 123 N HN 0.779 nan 8.380 nan 0.000 0.555 124 S N -2.149 113.557 115.700 0.010 0.000 2.687 124 S HA 0.178 4.648 4.470 0.000 0.000 0.247 124 S C 0.893 175.498 174.600 0.008 0.000 1.050 124 S CA 0.084 58.293 58.200 0.016 0.000 1.063 124 S CB 0.679 63.897 63.200 0.029 0.000 1.039 124 S HN 0.400 nan 8.310 nan 0.000 0.580 125 V N 1.763 121.677 119.914 -0.001 0.000 3.625 125 V HA 0.148 4.268 4.120 0.000 0.000 0.302 125 V C 0.466 176.548 176.094 -0.021 0.000 1.112 125 V CA -1.040 61.257 62.300 -0.005 0.000 1.173 125 V CB -0.033 31.788 31.823 -0.003 0.000 1.096 125 V HN 0.402 nan 8.190 nan 0.000 0.486 126 K N 0.077 120.465 120.400 -0.021 0.000 2.323 126 K HA 0.013 4.333 4.320 0.000 0.000 0.262 126 K C -2.193 174.363 176.600 -0.074 0.000 1.238 126 K CA -0.460 55.806 56.287 -0.034 0.000 1.249 126 K CB -1.486 30.998 32.500 -0.026 0.000 0.805 126 K HN 0.579 nan 8.250 nan 0.000 0.489 127 P HA -0.180 nan 4.420 nan 0.000 0.268 127 P C -0.235 176.934 177.300 -0.219 0.000 1.140 127 P CA 0.459 63.430 63.100 -0.215 0.000 0.751 127 P CB 0.142 31.610 31.700 -0.387 0.000 0.740 128 I N 3.597 124.004 120.570 -0.271 0.000 2.471 128 I HA 0.064 4.234 4.170 0.000 0.000 0.286 128 I C 0.935 176.913 176.117 -0.232 0.000 1.079 128 I CA 0.761 61.892 61.300 -0.283 0.000 1.398 128 I CB -0.039 37.624 38.000 -0.562 0.000 1.403 128 I HN 0.171 nan 8.210 nan 0.000 0.530 129 D N 5.375 125.713 120.400 -0.104 0.000 2.198 129 D HA 0.504 5.144 4.640 0.000 0.000 0.247 129 D C -0.757 175.587 176.300 0.073 0.000 1.010 129 D CA -0.205 53.785 54.000 -0.017 0.000 0.880 129 D CB 2.316 43.128 40.800 0.020 0.000 1.209 129 D HN 0.096 nan 8.370 nan 0.000 0.451 130 V N 2.504 122.505 119.914 0.146 0.000 2.385 130 V HA 0.141 4.261 4.120 0.000 0.000 0.277 130 V C 0.066 176.364 176.094 0.340 0.000 1.012 130 V CA -0.721 61.722 62.300 0.238 0.000 0.832 130 V CB 1.146 33.118 31.823 0.248 0.000 1.028 130 V HN 0.374 nan 8.190 nan 0.000 0.436 131 E N 2.664 122.989 120.200 0.209 0.000 2.373 131 E HA 0.527 4.877 4.350 0.000 0.000 0.267 131 E C 0.311 176.924 176.600 0.022 0.000 1.032 131 E CA -0.131 56.326 56.400 0.095 0.000 0.889 131 E CB 1.283 30.971 29.700 -0.021 0.000 0.984 131 E HN 0.784 nan 8.360 nan 0.000 0.425 132 A N 3.642 126.260 122.820 -0.335 0.000 2.320 132 A HA 0.124 4.444 4.320 0.000 0.000 0.287 132 A C -0.058 177.308 177.584 -0.363 0.000 1.181 132 A CA -0.579 51.031 52.037 -0.712 0.000 0.831 132 A CB 0.355 18.503 19.000 -1.419 0.000 1.102 132 A HN 0.550 nan 8.150 nan 0.000 0.513 133 N N 3.125 121.710 118.700 -0.191 0.000 2.406 133 N HA 0.143 4.883 4.740 0.000 0.000 0.251 133 N C 0.352 175.781 175.510 -0.135 0.000 1.069 133 N CA -0.187 52.791 53.050 -0.120 0.000 0.947 133 N CB 0.573 39.053 38.487 -0.011 0.000 1.111 133 N HN 0.640 nan 8.380 nan 0.000 0.497 134 L N 2.523 123.652 121.223 -0.158 0.000 2.675 134 L HA -0.025 4.315 4.340 0.000 0.000 0.238 134 L C 1.826 178.642 176.870 -0.090 0.000 1.155 134 L CA 0.606 55.365 54.840 -0.135 0.000 0.881 134 L CB -0.500 41.474 42.059 -0.141 0.000 1.008 134 L HN 0.596 nan 8.230 nan 0.000 0.443 135 T N -5.817 108.696 114.554 -0.068 0.000 3.044 135 T HA 0.080 4.430 4.350 0.000 0.000 0.250 135 T C 1.344 176.019 174.700 -0.041 0.000 1.081 135 T CA 0.009 62.078 62.100 -0.051 0.000 1.040 135 T CB 0.064 68.908 68.868 -0.040 0.000 0.962 135 T HN 0.125 nan 8.240 nan 0.000 0.506 136 N N 0.711 119.393 118.700 -0.031 0.000 2.205 136 N HA 0.380 5.120 4.740 0.000 0.000 0.201 136 N C -0.442 175.062 175.510 -0.009 0.000 1.128 136 N CA 0.061 53.105 53.050 -0.011 0.000 0.867 136 N CB 0.704 39.208 38.487 0.027 0.000 0.996 136 N HN 0.458 nan 8.380 nan 0.000 0.503 137 L N 0.396 121.596 121.223 -0.037 0.000 2.401 137 L HA 0.383 4.723 4.340 0.000 0.000 0.266 137 L C -0.170 176.660 176.870 -0.067 0.000 0.991 137 L CA -1.026 53.791 54.840 -0.038 0.000 0.818 137 L CB 1.972 43.995 42.059 -0.061 0.000 1.321 137 L HN -0.168 nan 8.230 nan 0.000 0.413 138 N N 4.244 122.905 118.700 -0.064 0.000 2.431 138 N HA 0.137 4.877 4.740 0.000 0.000 0.265 138 N C -1.740 173.713 175.510 -0.095 0.000 1.184 138 N CA -1.607 51.375 53.050 -0.113 0.000 0.943 138 N CB 1.243 39.638 38.487 -0.152 0.000 1.080 138 N HN 0.357 nan 8.380 nan 0.000 0.477 139 P HA 0.047 nan 4.420 nan 0.000 0.241 139 P C 0.148 177.411 177.300 -0.061 0.000 1.191 139 P CA 0.515 63.570 63.100 -0.076 0.000 0.771 139 P CB 0.352 32.009 31.700 -0.072 0.000 0.929 140 I N 2.206 122.721 120.570 -0.091 0.000 2.294 140 I HA 0.113 4.283 4.170 0.000 0.000 0.295 140 I C 1.858 178.007 176.117 0.054 0.000 1.098 140 I CA -0.340 60.920 61.300 -0.067 0.000 1.277 140 I CB 0.518 38.459 38.000 -0.098 0.000 1.434 140 I HN -0.137 nan 8.210 nan 0.000 0.498 141 I N 2.422 123.006 120.570 0.024 0.000 3.883 141 I HA 0.316 4.486 4.170 0.000 0.000 0.326 141 I C 0.516 176.665 176.117 0.053 0.000 1.283 141 I CA 0.137 61.478 61.300 0.068 0.000 1.161 141 I CB -0.072 37.952 38.000 0.039 0.000 1.012 141 I HN 0.398 nan 8.210 nan 0.000 0.421 142 K N 1.672 122.075 120.400 0.005 0.000 2.571 142 K HA 0.763 5.083 4.320 0.000 0.000 0.252 142 K C -1.460 175.114 176.600 -0.043 0.000 0.956 142 K CA -0.305 55.975 56.287 -0.012 0.000 0.822 142 K CB 2.358 34.858 32.500 -0.001 0.000 1.286 142 K HN 0.253 nan 8.250 nan 0.000 0.439 143 A N 1.333 124.156 122.820 0.005 0.000 2.588 143 A HA 0.383 4.703 4.320 0.000 0.000 0.309 143 A C 0.024 177.616 177.584 0.013 0.000 1.173 143 A CA -0.490 51.599 52.037 0.087 0.000 0.631 143 A CB 0.635 19.764 19.000 0.215 0.000 1.364 143 A HN 0.491 nan 8.150 nan 0.000 0.526 144 S N -0.453 115.269 115.700 0.037 0.000 2.507 144 S HA 0.150 4.620 4.470 0.000 0.000 0.235 144 S C 0.710 175.256 174.600 -0.091 0.000 0.988 144 S CA 1.708 59.903 58.200 -0.008 0.000 0.944 144 S CB -0.277 62.937 63.200 0.023 0.000 0.762 144 S HN 1.066 nan 8.310 nan 0.000 0.526 145 T N 0.196 114.618 114.554 -0.220 0.000 2.843 145 T HA 0.374 4.724 4.350 0.000 0.000 0.302 145 T C -1.049 173.317 174.700 -0.558 0.000 1.232 145 T CA -0.576 61.329 62.100 -0.325 0.000 1.009 145 T CB 1.750 70.434 68.868 -0.307 0.000 1.254 145 T HN -0.099 nan 8.240 nan 0.000 0.504 146 T N 2.867 117.171 114.554 -0.417 0.000 2.856 146 T HA 0.582 4.932 4.350 0.000 0.000 0.292 146 T C -0.680 173.760 174.700 -0.434 0.000 0.980 146 T CA -0.005 61.879 62.100 -0.359 0.000 1.091 146 T CB -0.032 68.748 68.868 -0.148 0.000 0.936 146 T HN 0.367 nan 8.240 nan 0.000 0.503 147 F N 0.881 120.838 119.950 0.011 0.000 2.440 147 F HA 0.357 4.884 4.527 0.000 0.000 0.328 147 F C 1.974 177.784 175.800 0.016 0.000 1.070 147 F CA -0.982 57.026 58.000 0.013 0.000 1.011 147 F CB 1.551 40.556 39.000 0.009 0.000 1.226 147 F HN 0.637 nan 8.300 nan 0.000 0.491 148 T N -4.111 110.588 114.554 0.243 0.000 3.037 148 T HA -0.015 4.335 4.350 0.000 0.000 0.252 148 T C 0.410 175.176 174.700 0.111 0.000 1.073 148 T CA 0.353 62.534 62.100 0.135 0.000 1.091 148 T CB -0.205 68.725 68.868 0.103 0.000 0.935 148 T HN 0.564 nan 8.240 nan 0.000 0.488 149 D N 2.541 123.007 120.400 0.110 0.000 2.755 149 D HA 0.134 4.774 4.640 0.000 0.000 0.257 149 D C 0.471 176.805 176.300 0.057 0.000 1.291 149 D CA -0.411 53.630 54.000 0.067 0.000 0.836 149 D CB -0.514 40.306 40.800 0.033 0.000 1.059 149 D HN 0.458 nan 8.370 nan 0.000 0.486 150 T N -2.577 112.030 114.554 0.087 0.000 2.788 150 T HA 0.415 4.765 4.350 0.000 0.000 0.287 150 T C -2.559 172.196 174.700 0.091 0.000 1.007 150 T CA -1.682 60.463 62.100 0.075 0.000 1.005 150 T CB 0.807 69.737 68.868 0.105 0.000 1.012 150 T HN -0.160 nan 8.240 nan 0.000 0.530 151 P HA 0.267 nan 4.420 nan 0.000 0.265 151 P C -0.762 176.706 177.300 0.280 0.000 1.193 151 P CA -0.107 63.087 63.100 0.155 0.000 0.765 151 P CB 0.268 31.990 31.700 0.036 0.000 0.823 152 K N 3.248 123.865 120.400 0.361 0.000 2.443 152 K HA 0.538 4.858 4.320 0.000 0.000 0.252 152 K C -1.684 175.107 176.600 0.318 0.000 0.933 152 K CA -0.955 55.508 56.287 0.294 0.000 0.792 152 K CB 1.026 33.631 32.500 0.174 0.000 1.185 152 K HN 0.236 nan 8.250 nan 0.000 0.425 153 L N 5.789 127.092 121.223 0.133 0.000 2.296 153 L HA 0.501 4.841 4.340 0.000 0.000 0.286 153 L C -1.676 175.155 176.870 -0.066 0.000 1.023 153 L CA -0.360 54.351 54.840 -0.216 0.000 0.812 153 L CB 1.091 42.792 42.059 -0.597 0.000 1.223 153 L HN 0.653 nan 8.230 nan 0.000 0.421 154 L N 6.402 127.580 121.223 -0.074 0.000 2.322 154 L HA 0.561 4.901 4.340 0.000 0.000 0.281 154 L C -1.134 175.764 176.870 0.047 0.000 1.014 154 L CA -0.852 53.972 54.840 -0.027 0.000 0.815 154 L CB 1.383 43.429 42.059 -0.020 0.000 1.247 154 L HN 0.703 nan 8.230 nan 0.000 0.421 155 Y N 1.922 122.204 120.300 -0.030 0.000 2.534 155 Y HA 0.690 5.240 4.550 -0.000 0.000 0.345 155 Y C -1.687 174.273 175.900 0.100 0.000 1.031 155 Y CA -1.455 56.645 58.100 0.001 0.000 1.022 155 Y CB 1.386 39.820 38.460 -0.044 0.000 1.292 155 Y HN 0.442 nan 8.280 nan 0.000 0.459 156 Y N 1.684 122.041 120.300 0.096 0.000 2.457 156 Y HA 0.697 5.247 4.550 0.000 0.000 0.343 156 Y C -1.325 174.608 175.900 0.056 0.000 0.994 156 Y CA -0.877 57.236 58.100 0.021 0.000 1.031 156 Y CB 2.316 40.769 38.460 -0.013 0.000 1.246 156 Y HN 0.911 nan 8.280 nan 0.000 0.449 157 S N 5.373 120.826 115.700 -0.411 0.000 2.575 157 S HA 0.592 5.062 4.470 0.000 0.000 0.278 157 S C -1.762 172.565 174.600 -0.454 0.000 1.139 157 S CA -0.766 57.244 58.200 -0.317 0.000 0.954 157 S CB 0.891 64.037 63.200 -0.089 0.000 1.054 157 S HN 0.663 nan 8.310 nan 0.000 0.483 158 K N 2.471 122.683 120.400 -0.314 0.000 2.274 158 K HA 0.783 5.103 4.320 0.000 0.000 0.262 158 K C -0.465 176.081 176.600 -0.091 0.000 0.961 158 K CA -0.401 55.760 56.287 -0.210 0.000 0.833 158 K CB 1.654 34.087 32.500 -0.112 0.000 1.102 158 K HN 0.692 nan 8.250 nan 0.000 0.436 159 A N 2.655 125.432 122.820 -0.071 0.000 2.281 159 A HA 0.403 4.723 4.320 0.000 0.000 0.329 159 A C -0.578 177.007 177.584 0.001 0.000 1.122 159 A CA -0.687 51.330 52.037 -0.033 0.000 0.850 159 A CB 0.665 19.636 19.000 -0.048 0.000 1.207 159 A HN 0.593 nan 8.150 nan 0.000 0.495 160 Q N -0.022 119.799 119.800 0.036 0.000 2.395 160 Q HA 0.185 4.525 4.340 0.000 0.000 0.271 160 Q C 1.502 177.528 176.000 0.044 0.000 1.026 160 Q CA 0.622 56.463 55.803 0.063 0.000 0.900 160 Q CB 0.829 29.651 28.738 0.141 0.000 1.266 160 Q HN 0.843 nan 8.270 nan 0.000 0.430 161 A N 2.733 125.577 122.820 0.039 0.000 1.883 161 A HA -0.119 4.201 4.320 0.000 0.000 0.217 161 A C 0.981 178.584 177.584 0.032 0.000 1.186 161 A CA 1.619 53.673 52.037 0.027 0.000 0.624 161 A CB -0.120 18.894 19.000 0.024 0.000 0.822 161 A HN 0.606 nan 8.150 nan 0.000 0.444 162 T N 1.172 115.760 114.554 0.058 0.000 3.151 162 T HA 0.561 4.911 4.350 0.000 0.000 0.332 162 T C 0.011 174.779 174.700 0.113 0.000 1.245 162 T CA 0.299 62.444 62.100 0.075 0.000 1.019 162 T CB 0.335 69.257 68.868 0.089 0.000 1.109 162 T HN 0.544 nan 8.240 nan 0.000 0.621 163 A N 5.472 128.301 122.820 0.015 0.000 2.302 163 A HA 0.775 5.095 4.320 0.000 0.000 0.285 163 A C -1.871 175.553 177.584 -0.267 0.000 1.105 163 A CA -1.442 50.538 52.037 -0.095 0.000 0.816 163 A CB 0.161 19.105 19.000 -0.092 0.000 1.067 163 A HN 0.474 nan 8.150 nan 0.000 0.489 164 P HA 0.260 nan 4.420 nan 0.000 0.277 164 P C 0.403 177.509 177.300 -0.325 0.000 1.271 164 P CA 0.026 62.714 63.100 -0.687 0.000 0.795 164 P CB 0.603 31.665 31.700 -1.064 0.000 1.101 165 T N -4.298 110.112 114.554 -0.239 0.000 3.060 165 T HA 0.177 4.527 4.350 0.000 0.000 0.249 165 T C 0.732 175.370 174.700 -0.103 0.000 1.079 165 T CA 0.033 62.054 62.100 -0.132 0.000 1.013 165 T CB -0.178 68.641 68.868 -0.082 0.000 0.975 165 T HN 0.249 nan 8.240 nan 0.000 0.518 166 S N 2.743 118.365 115.700 -0.131 0.000 2.536 166 S HA 0.614 5.084 4.470 0.000 0.000 0.298 166 S C -2.746 171.780 174.600 -0.125 0.000 1.083 166 S CA -1.342 56.817 58.200 -0.069 0.000 0.995 166 S CB 1.835 65.046 63.200 0.020 0.000 1.058 166 S HN 0.160 nan 8.310 nan 0.000 0.488 167 P HA 0.126 nan 4.420 nan 0.000 0.269 167 P C 0.616 177.787 177.300 -0.215 0.000 1.209 167 P CA -0.139 62.816 63.100 -0.242 0.000 0.776 167 P CB 0.270 31.712 31.700 -0.430 0.000 0.876 168 T N -1.805 112.637 114.554 -0.187 0.000 3.065 168 T HA 0.179 4.529 4.350 0.000 0.000 0.252 168 T C 0.777 175.407 174.700 -0.116 0.000 1.099 168 T CA 0.186 62.227 62.100 -0.099 0.000 1.063 168 T CB -0.891 67.948 68.868 -0.047 0.000 0.948 168 T HN 0.751 nan 8.240 nan 0.000 0.506 169 C N -0.855 118.297 119.300 -0.246 0.000 3.253 169 C HA 0.748 5.208 4.460 0.000 0.000 0.342 169 C C -1.995 172.786 174.990 -0.347 0.000 1.306 169 C CA -2.109 56.790 59.018 -0.197 0.000 1.207 169 C CB 0.035 27.731 27.740 -0.075 0.000 1.479 169 C HN 0.314 nan 8.230 nan 0.000 0.469 170 Y N 0.595 120.909 120.300 0.022 0.000 2.446 170 Y HA 0.747 5.297 4.550 0.000 0.000 0.345 170 Y C -0.161 175.758 175.900 0.032 0.000 0.984 170 Y CA -0.902 57.198 58.100 -0.000 0.000 1.058 170 Y CB 1.716 40.156 38.460 -0.033 0.000 1.220 170 Y HN 0.802 nan 8.280 nan 0.000 0.455 171 L N 3.761 125.052 121.223 0.114 0.000 2.305 171 L HA 0.742 5.082 4.340 0.000 0.000 0.284 171 L C -0.185 176.722 176.870 0.061 0.000 1.013 171 L CA -0.070 54.777 54.840 0.012 0.000 0.819 171 L CB 0.995 42.921 42.059 -0.221 0.000 1.227 171 L HN 0.779 nan 8.230 nan 0.000 0.417 172 T N 2.917 117.548 114.554 0.128 0.000 2.887 172 T HA 0.794 5.144 4.350 0.000 0.000 0.292 172 T C -0.289 174.512 174.700 0.168 0.000 1.087 172 T CA -0.769 61.417 62.100 0.143 0.000 1.009 172 T CB 1.463 70.438 68.868 0.178 0.000 1.203 172 T HN 0.677 nan 8.240 nan 0.000 0.518 173 I N -0.969 119.730 120.570 0.214 0.000 2.608 173 I HA 0.767 4.937 4.170 0.000 0.000 0.295 173 I C -0.814 175.448 176.117 0.242 0.000 1.049 173 I CA -1.089 60.384 61.300 0.288 0.000 1.063 173 I CB 2.152 40.400 38.000 0.414 0.000 1.248 173 I HN 0.869 nan 8.210 nan 0.000 0.424 174 Q N 3.403 123.270 119.800 0.113 0.000 2.389 174 Q HA 0.829 5.169 4.340 0.000 0.000 0.277 174 Q C -0.956 174.805 176.000 -0.399 0.000 1.082 174 Q CA -0.643 55.052 55.803 -0.179 0.000 0.810 174 Q CB 2.830 31.506 28.738 -0.104 0.000 1.374 174 Q HN 1.133 nan 8.270 nan 0.000 0.422 175 G N 1.358 109.554 108.800 -1.007 0.000 2.341 175 G HA2 0.264 4.224 3.960 0.000 0.000 0.299 175 G HA3 0.264 4.224 3.960 0.000 0.000 0.299 175 G C -1.932 172.487 174.900 -0.802 0.000 1.274 175 G CA -0.649 44.020 45.100 -0.718 0.000 0.853 175 G HN 0.497 nan 8.290 nan 0.000 0.493 176 Q N -0.492 119.161 119.800 -0.246 0.000 2.323 176 Q HA 0.605 4.945 4.340 0.000 0.000 0.271 176 Q C -1.310 174.778 176.000 0.146 0.000 1.048 176 Q CA -0.658 55.107 55.803 -0.062 0.000 0.792 176 Q CB 3.236 31.923 28.738 -0.085 0.000 1.280 176 Q HN 0.570 nan 8.270 nan 0.000 0.441 177 I N 1.501 122.202 120.570 0.218 0.000 2.406 177 I HA 0.268 4.438 4.170 0.000 0.000 0.290 177 I C -0.667 175.494 176.117 0.073 0.000 0.999 177 I CA -0.541 60.857 61.300 0.163 0.000 1.124 177 I CB 1.295 39.395 38.000 0.167 0.000 1.289 177 I HN 0.589 nan 8.210 nan 0.000 0.441 178 E N 7.895 128.121 120.200 0.043 0.000 2.223 178 E HA 0.376 4.726 4.350 0.000 0.000 0.282 178 E C -1.201 175.390 176.600 -0.015 0.000 1.046 178 E CA -0.322 56.090 56.400 0.019 0.000 0.857 178 E CB 1.292 31.018 29.700 0.043 0.000 1.055 178 E HN 0.493 nan 8.360 nan 0.000 0.409 179 L N 2.370 123.520 121.223 -0.121 0.000 2.346 179 L HA 0.555 4.895 4.340 0.000 0.000 0.274 179 L C -0.015 176.689 176.870 -0.277 0.000 1.007 179 L CA -0.582 54.070 54.840 -0.313 0.000 0.818 179 L CB 1.704 43.289 42.059 -0.789 0.000 1.284 179 L HN 0.605 nan 8.230 nan 0.000 0.424 180 S N -0.252 115.392 115.700 -0.093 0.000 2.587 180 S HA 0.589 5.059 4.470 0.000 0.000 0.269 180 S C -0.743 174.023 174.600 0.277 0.000 1.154 180 S CA -0.799 57.454 58.200 0.088 0.000 0.824 180 S CB 1.714 64.950 63.200 0.059 0.000 1.118 180 S HN 0.554 nan 8.310 nan 0.000 0.462 181 S N 1.664 117.508 115.700 0.241 0.000 3.551 181 S HA -0.049 4.421 4.470 0.000 0.000 0.547 181 S C -2.657 172.072 174.600 0.215 0.000 0.699 181 S CA 0.138 58.453 58.200 0.192 0.000 1.399 181 S CB -1.232 62.053 63.200 0.142 0.000 0.922 181 S HN 0.777 nan 8.310 nan 0.000 0.818 182 P HA 0.195 nan 4.420 nan 0.000 0.265 182 P C -0.321 176.937 177.300 -0.070 0.000 1.187 182 P CA -0.385 62.663 63.100 -0.086 0.000 0.766 182 P CB 0.444 32.090 31.700 -0.090 0.000 0.820 183 L N 4.726 125.865 121.223 -0.139 0.000 2.305 183 L HA 0.307 4.647 4.340 0.000 0.000 0.284 183 L C -0.712 176.103 176.870 -0.092 0.000 1.013 183 L CA -0.448 54.348 54.840 -0.073 0.000 0.819 183 L CB 0.355 42.386 42.059 -0.047 0.000 1.227 183 L HN 0.188 nan 8.230 nan 0.000 0.417 184 L N 6.002 127.189 121.223 -0.059 0.000 2.615 184 L HA 0.113 4.453 4.340 0.000 0.000 0.271 184 L C 0.147 176.983 176.870 -0.057 0.000 1.183 184 L CA 0.406 55.212 54.840 -0.057 0.000 0.933 184 L CB -0.208 41.829 42.059 -0.036 0.000 1.199 184 L HN 0.650 nan 8.230 nan 0.000 0.487 185 Q N 2.182 121.942 119.800 -0.066 0.000 2.484 185 Q HA 0.634 4.974 4.340 0.000 0.000 0.285 185 Q C -0.576 175.394 176.000 -0.051 0.000 1.097 185 Q CA -0.805 54.962 55.803 -0.059 0.000 0.802 185 Q CB 2.400 31.093 28.738 -0.075 0.000 1.444 185 Q HN 0.672 nan 8.270 nan 0.000 0.429 186 A N 0.617 123.411 122.820 -0.043 0.000 2.340 186 A HA 0.345 4.665 4.320 0.000 0.000 0.268 186 A C 1.076 178.636 177.584 -0.040 0.000 1.100 186 A CA 0.363 52.378 52.037 -0.037 0.000 0.803 186 A CB 0.332 19.314 19.000 -0.030 0.000 1.043 186 A HN 0.830 nan 8.150 nan 0.000 0.488 187 S N 1.077 116.756 115.700 -0.035 0.000 2.377 187 S HA 0.072 4.542 4.470 0.000 0.000 0.223 187 S C 1.063 175.645 174.600 -0.030 0.000 1.030 187 S CA 1.204 59.384 58.200 -0.034 0.000 0.970 187 S CB -0.270 62.913 63.200 -0.029 0.000 0.830 187 S HN 0.775 nan 8.310 nan 0.000 0.473 188 S N 0.000 115.685 115.700 -0.026 0.000 2.498 188 S HA 0.000 4.470 4.470 0.000 0.000 0.327 188 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 188 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 188 S HN 0.000 nan 8.310 nan 0.000 0.517