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 1fbx_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.105 63.100 0.009 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 S N 1.471 117.177 115.700 0.009 0.000 5.776 2 S HA 0.339 4.809 4.470 -0.000 0.000 0.126 2 S C -0.925 173.681 174.600 0.011 0.000 1.108 2 S CA 0.089 58.295 58.200 0.009 0.000 1.418 2 S CB -0.084 63.117 63.200 0.001 0.000 2.040 2 S HN 0.260 nan 8.310 nan 0.000 0.591 3 L N 2.217 123.440 121.223 -0.000 0.000 2.309 3 L HA 0.703 5.043 4.340 -0.000 0.000 0.261 3 L C -0.529 176.336 176.870 -0.007 0.000 1.021 3 L CA -0.793 54.044 54.840 -0.005 0.000 0.823 3 L CB 2.159 44.194 42.059 -0.040 0.000 1.366 3 L HN 0.517 nan 8.230 nan 0.000 0.423 4 S N -0.496 115.201 115.700 -0.005 0.000 2.525 4 S HA 0.366 4.836 4.470 -0.000 0.000 0.290 4 S C 0.610 175.195 174.600 -0.026 0.000 1.152 4 S CA -0.786 57.413 58.200 -0.000 0.000 1.072 4 S CB 1.914 65.133 63.200 0.032 0.000 1.027 4 S HN 0.667 nan 8.310 nan 0.000 0.500 5 K N 1.484 121.875 120.400 -0.016 0.000 2.066 5 K HA -0.270 4.050 4.320 -0.000 0.000 0.221 5 K C 1.786 178.360 176.600 -0.044 0.000 1.056 5 K CA 2.500 58.771 56.287 -0.025 0.000 0.950 5 K CB -0.426 32.069 32.500 -0.008 0.000 0.726 5 K HN 0.683 nan 8.250 nan 0.000 0.456 6 E N 0.269 120.459 120.200 -0.016 0.000 2.023 6 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 6 E C 1.969 178.428 176.600 -0.234 0.000 1.003 6 E CA 1.585 57.974 56.400 -0.019 0.000 0.809 6 E CB -0.444 29.346 29.700 0.150 0.000 0.755 6 E HN 0.397 nan 8.360 nan 0.000 0.449 7 A N 1.067 123.688 122.820 -0.333 0.000 1.873 7 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 7 A C 2.422 179.759 177.584 -0.413 0.000 1.193 7 A CA 2.706 54.380 52.037 -0.606 0.000 0.629 7 A CB -1.221 17.634 19.000 -0.241 0.000 0.826 7 A HN 0.310 nan 8.150 nan 0.000 0.447 8 A N -0.734 121.943 122.820 -0.239 0.000 1.940 8 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 8 A C 2.227 179.719 177.584 -0.154 0.000 1.176 8 A CA 1.555 53.484 52.037 -0.180 0.000 0.631 8 A CB -0.591 18.345 19.000 -0.107 0.000 0.814 8 A HN 0.501 nan 8.150 nan 0.000 0.446 9 L N -0.664 120.477 121.223 -0.137 0.000 2.017 9 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 9 L C 2.608 179.416 176.870 -0.104 0.000 1.073 9 L CA 1.384 56.166 54.840 -0.098 0.000 0.745 9 L CB -0.488 41.533 42.059 -0.064 0.000 0.894 9 L HN 0.285 nan 8.230 nan 0.000 0.432 10 V N -0.693 119.137 119.914 -0.141 0.000 2.261 10 V HA -0.350 3.770 4.120 -0.000 0.000 0.246 10 V C 2.443 178.517 176.094 -0.034 0.000 1.047 10 V CA 2.222 64.489 62.300 -0.056 0.000 1.015 10 V CB -0.790 30.977 31.823 -0.094 0.000 0.642 10 V HN 0.540 nan 8.190 nan 0.000 0.446 11 H N 0.378 119.259 119.070 -0.315 0.000 2.426 11 H HA -0.182 4.374 4.556 -0.000 0.000 0.298 11 H C 2.224 177.434 175.328 -0.195 0.000 1.107 11 H CA 2.304 58.105 56.048 -0.411 0.000 1.298 11 H CB -0.005 29.192 29.762 -0.943 0.000 1.377 11 H HN 0.551 nan 8.280 nan 0.000 0.519 12 E N -0.537 119.488 120.200 -0.292 0.000 2.076 12 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 12 E C 2.406 178.895 176.600 -0.185 0.000 0.979 12 E CA 0.609 56.849 56.400 -0.267 0.000 0.807 12 E CB -0.100 29.509 29.700 -0.151 0.000 0.761 12 E HN 0.594 nan 8.360 nan 0.000 0.454 13 A N 1.237 123.985 122.820 -0.120 0.000 1.908 13 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 13 A C 2.163 179.701 177.584 -0.077 0.000 1.181 13 A CA 1.121 53.113 52.037 -0.075 0.000 0.627 13 A CB -0.647 18.329 19.000 -0.040 0.000 0.818 13 A HN 0.143 nan 8.150 nan 0.000 0.445 14 L N -0.645 120.533 121.223 -0.076 0.000 2.093 14 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 14 L C 2.526 179.341 176.870 -0.092 0.000 1.085 14 L CA 0.964 55.773 54.840 -0.052 0.000 0.755 14 L CB -0.504 41.578 42.059 0.038 0.000 0.904 14 L HN 0.256 nan 8.230 nan 0.000 0.435 15 V N 0.063 119.862 119.914 -0.191 0.000 2.358 15 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 15 V C 2.773 178.801 176.094 -0.111 0.000 1.047 15 V CA 1.707 63.898 62.300 -0.181 0.000 1.035 15 V CB -0.858 30.786 31.823 -0.298 0.000 0.658 15 V HN 0.466 nan 8.190 nan 0.000 0.452 16 A N 0.110 122.864 122.820 -0.110 0.000 1.908 16 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 16 A C 2.271 179.823 177.584 -0.053 0.000 1.181 16 A CA 2.103 54.096 52.037 -0.073 0.000 0.627 16 A CB -0.469 18.491 19.000 -0.067 0.000 0.818 16 A HN 0.471 nan 8.150 nan 0.000 0.445 17 R N -1.438 119.032 120.500 -0.051 0.000 2.313 17 R HA 0.238 4.578 4.340 -0.000 0.000 0.199 17 R C 1.184 177.466 176.300 -0.031 0.000 0.958 17 R CA 0.787 56.865 56.100 -0.036 0.000 1.047 17 R CB -0.213 30.066 30.300 -0.034 0.000 0.955 17 R HN 0.776 nan 8.270 nan 0.000 0.481 18 G N 0.405 109.184 108.800 -0.035 0.000 2.198 18 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 18 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 18 G C 0.251 175.143 174.900 -0.015 0.000 1.042 18 G CA 0.185 45.271 45.100 -0.024 0.000 0.791 18 G HN 0.354 nan 8.290 nan 0.000 0.502 19 L N -0.729 120.485 121.223 -0.016 0.000 2.959 19 L HA 0.331 4.671 4.340 -0.000 0.000 0.259 19 L C 1.039 177.921 176.870 0.021 0.000 1.185 19 L CA -0.464 54.372 54.840 -0.007 0.000 0.998 19 L CB 0.299 42.342 42.059 -0.027 0.000 1.337 19 L HN 0.132 nan 8.230 nan 0.000 0.555 20 E N 0.808 121.032 120.200 0.040 0.000 2.374 20 E HA 0.156 4.506 4.350 -0.000 0.000 0.260 20 E C -0.138 176.522 176.600 0.100 0.000 1.101 20 E CA 0.051 56.520 56.400 0.115 0.000 0.907 20 E CB 1.158 30.936 29.700 0.130 0.000 1.014 20 E HN -0.060 nan 8.360 nan 0.000 0.427 21 T N 3.762 118.398 114.554 0.136 0.000 2.928 21 T HA 0.123 4.473 4.350 -0.000 0.000 0.305 21 T C -2.222 172.510 174.700 0.052 0.000 1.035 21 T CA -0.833 61.311 62.100 0.073 0.000 1.145 21 T CB 0.238 69.141 68.868 0.060 0.000 0.963 21 T HN 0.157 nan 8.240 nan 0.000 0.545 22 P HA 0.194 nan 4.420 nan 0.000 0.259 22 P C -1.070 176.231 177.300 0.003 0.000 1.211 22 P CA -0.181 62.923 63.100 0.007 0.000 0.810 22 P CB 0.142 31.834 31.700 -0.013 0.000 0.815 23 L N 4.566 125.803 121.223 0.024 0.000 2.381 23 L HA 0.468 4.808 4.340 -0.000 0.000 0.268 23 L C 0.373 177.251 176.870 0.013 0.000 0.997 23 L CA -0.735 54.116 54.840 0.018 0.000 0.818 23 L CB 2.003 44.093 42.059 0.052 0.000 1.310 23 L HN 0.224 nan 8.230 nan 0.000 0.416 24 R N 3.022 123.519 120.500 -0.005 0.000 2.346 24 R HA 0.555 4.895 4.340 -0.000 0.000 0.311 24 R C -2.130 174.162 176.300 -0.013 0.000 0.983 24 R CA -1.656 54.438 56.100 -0.010 0.000 0.880 24 R CB 0.687 30.973 30.300 -0.022 0.000 1.100 24 R HN 0.403 nan 8.270 nan 0.000 0.453 25 P HA -0.045 nan 4.420 nan 0.000 0.263 25 P C -1.929 175.346 177.300 -0.042 0.000 1.175 25 P CA -0.714 62.378 63.100 -0.014 0.000 0.761 25 P CB 0.271 31.966 31.700 -0.008 0.000 0.794 26 P HA -0.249 nan 4.420 nan 0.000 0.216 26 P C 0.701 177.906 177.300 -0.159 0.000 1.167 26 P CA 1.548 64.592 63.100 -0.093 0.000 0.914 26 P CB 0.075 31.735 31.700 -0.066 0.000 0.793 27 V N -5.081 114.765 119.914 -0.114 0.000 0.586 27 V HA -0.193 3.927 4.120 -0.000 0.000 0.092 27 V C -0.045 176.023 176.094 -0.044 0.000 1.842 27 V CA 1.262 63.502 62.300 -0.100 0.000 3.405 27 V CB -1.658 30.066 31.823 -0.166 0.000 0.694 27 V HN 0.450 nan 8.190 nan 0.000 0.717 28 H N 1.154 120.232 119.070 0.013 0.000 2.569 28 H HA 0.742 5.298 4.556 -0.000 0.000 0.357 28 H C -0.337 175.000 175.328 0.015 0.000 1.153 28 H CA -0.697 55.359 56.048 0.013 0.000 1.193 28 H CB 0.735 30.506 29.762 0.013 0.000 1.602 28 H HN 0.492 nan 8.280 nan 0.000 0.523 29 E N 2.687 123.013 120.200 0.209 0.000 2.311 29 E HA -0.065 4.285 4.350 -0.000 0.000 0.285 29 E C -0.353 176.369 176.600 0.204 0.000 1.122 29 E CA 0.013 56.501 56.400 0.146 0.000 1.145 29 E CB -0.230 29.523 29.700 0.088 0.000 1.066 29 E HN 0.517 nan 8.360 nan 0.000 0.461 30 M N 2.720 122.471 119.600 0.252 0.000 2.194 30 M HA 0.026 4.506 4.480 -0.000 0.000 0.347 30 M C -0.124 176.246 176.300 0.116 0.000 1.439 30 M CA -0.454 54.984 55.300 0.231 0.000 1.131 30 M CB 0.381 33.144 32.600 0.272 0.000 1.733 30 M HN 0.058 nan 8.290 nan 0.000 0.467 31 D N 3.859 124.315 120.400 0.093 0.000 2.533 31 D HA -0.079 4.561 4.640 -0.000 0.000 0.236 31 D C 0.730 177.070 176.300 0.066 0.000 1.137 31 D CA 0.544 54.583 54.000 0.066 0.000 0.867 31 D CB 0.749 41.580 40.800 0.052 0.000 1.170 31 D HN 0.667 nan 8.370 nan 0.000 0.474 32 N N 2.612 121.348 118.700 0.058 0.000 2.137 32 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 32 N C 1.055 176.604 175.510 0.066 0.000 1.017 32 N CA 1.073 54.159 53.050 0.061 0.000 0.859 32 N CB -0.029 38.490 38.487 0.054 0.000 1.002 32 N HN 0.609 nan 8.380 nan 0.000 0.428 33 E N -1.004 119.231 120.200 0.059 0.000 2.268 33 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 33 E C 1.429 178.065 176.600 0.061 0.000 0.995 33 E CA 0.977 57.413 56.400 0.061 0.000 0.836 33 E CB 0.031 29.761 29.700 0.050 0.000 0.763 33 E HN 0.331 nan 8.360 nan 0.000 0.491 34 T N 0.320 114.911 114.554 0.061 0.000 2.851 34 T HA -0.027 4.323 4.350 -0.000 0.000 0.262 34 T C 1.741 176.488 174.700 0.078 0.000 1.043 34 T CA 0.502 62.639 62.100 0.062 0.000 1.140 34 T CB 0.018 68.925 68.868 0.064 0.000 0.872 34 T HN 0.087 nan 8.240 nan 0.000 0.446 35 R N 1.249 121.801 120.500 0.087 0.000 2.083 35 R HA -0.039 4.301 4.340 -0.000 0.000 0.237 35 R C 2.536 178.902 176.300 0.111 0.000 1.137 35 R CA 1.255 57.415 56.100 0.100 0.000 0.951 35 R CB -0.207 30.148 30.300 0.093 0.000 0.851 35 R HN 0.370 nan 8.270 nan 0.000 0.434 36 K N 0.329 120.792 120.400 0.105 0.000 2.063 36 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 36 K C 2.268 178.935 176.600 0.111 0.000 1.048 36 K CA 2.038 58.395 56.287 0.117 0.000 0.928 36 K CB -0.086 32.485 32.500 0.118 0.000 0.713 36 K HN 0.216 nan 8.250 nan 0.000 0.442 37 S N 1.446 117.196 115.700 0.083 0.000 2.371 37 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 37 S C 2.077 176.713 174.600 0.061 0.000 1.029 37 S CA 0.707 58.937 58.200 0.049 0.000 0.978 37 S CB -0.513 62.696 63.200 0.014 0.000 0.833 37 S HN 0.145 nan 8.310 nan 0.000 0.466 38 L N 1.110 122.385 121.223 0.086 0.000 2.042 38 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 38 L C 2.563 179.558 176.870 0.207 0.000 1.076 38 L CA 1.356 56.269 54.840 0.122 0.000 0.749 38 L CB -0.604 41.546 42.059 0.151 0.000 0.893 38 L HN 0.309 nan 8.230 nan 0.000 0.432 39 I N -0.338 120.347 120.570 0.191 0.000 2.142 39 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 39 I C 2.785 179.000 176.117 0.162 0.000 1.078 39 I CA 1.260 62.684 61.300 0.207 0.000 1.343 39 I CB -0.590 37.526 38.000 0.193 0.000 1.046 39 I HN 0.219 nan 8.210 nan 0.000 0.405 40 A N 1.060 123.947 122.820 0.112 0.000 1.978 40 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 40 A C 2.387 180.004 177.584 0.054 0.000 1.170 40 A CA 1.957 54.039 52.037 0.075 0.000 0.636 40 A CB -1.347 17.700 19.000 0.079 0.000 0.810 40 A HN 0.508 nan 8.150 nan 0.000 0.448 41 G N -1.418 107.407 108.800 0.043 0.000 2.433 41 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 41 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 41 G C 1.514 176.398 174.900 -0.027 0.000 1.186 41 G CA 0.996 46.078 45.100 -0.031 0.000 0.779 41 G HN 0.689 nan 8.290 nan 0.000 0.543 42 H N -0.514 118.575 119.070 0.031 0.000 2.421 42 H HA 0.024 4.580 4.556 -0.000 0.000 0.298 42 H C 2.709 178.057 175.328 0.033 0.000 1.087 42 H CA 1.155 57.224 56.048 0.034 0.000 1.330 42 H CB -0.017 29.773 29.762 0.047 0.000 1.388 42 H HN 0.178 nan 8.280 nan 0.000 0.526 43 M N 0.205 119.897 119.600 0.154 0.000 2.159 43 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 43 M C 2.237 178.570 176.300 0.054 0.000 1.063 43 M CA 1.126 56.478 55.300 0.086 0.000 1.110 43 M CB -0.992 31.631 32.600 0.037 0.000 1.374 43 M HN 0.141 nan 8.290 nan 0.000 0.411 44 T N 0.369 114.946 114.554 0.038 0.000 2.708 44 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 44 T C 1.722 176.432 174.700 0.018 0.000 1.037 44 T CA 1.373 63.483 62.100 0.017 0.000 1.146 44 T CB -0.152 68.715 68.868 -0.003 0.000 0.865 44 T HN 0.453 nan 8.240 nan 0.000 0.435 45 E N 0.603 120.815 120.200 0.020 0.000 2.058 45 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 45 E C 2.270 178.893 176.600 0.039 0.000 0.997 45 E CA 1.035 57.449 56.400 0.022 0.000 0.801 45 E CB -0.342 29.372 29.700 0.023 0.000 0.746 45 E HN 0.486 nan 8.360 nan 0.000 0.450 46 I N 0.841 121.446 120.570 0.058 0.000 2.208 46 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 46 I C 2.577 178.717 176.117 0.038 0.000 1.097 46 I CA 1.200 62.532 61.300 0.053 0.000 1.363 46 I CB -0.205 37.835 38.000 0.066 0.000 1.051 46 I HN 0.154 nan 8.210 nan 0.000 0.413 47 M N -0.526 119.093 119.600 0.032 0.000 2.229 47 M HA -0.211 4.269 4.480 -0.000 0.000 0.264 47 M C 2.199 178.510 176.300 0.018 0.000 1.063 47 M CA 1.598 56.912 55.300 0.023 0.000 1.114 47 M CB -0.396 32.215 32.600 0.018 0.000 1.387 47 M HN 0.267 nan 8.290 nan 0.000 0.420 48 Q N 0.358 120.168 119.800 0.016 0.000 2.230 48 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 48 Q C 2.006 178.014 176.000 0.014 0.000 0.963 48 Q CA 0.937 56.748 55.803 0.012 0.000 0.866 48 Q CB -0.054 28.689 28.738 0.008 0.000 0.931 48 Q HN 0.533 nan 8.270 nan 0.000 0.452 49 L N 0.168 121.402 121.223 0.019 0.000 2.275 49 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 49 L C 1.717 178.598 176.870 0.018 0.000 1.119 49 L CA 0.683 55.535 54.840 0.019 0.000 0.790 49 L CB 0.018 42.092 42.059 0.024 0.000 0.919 49 L HN 0.231 nan 8.230 nan 0.000 0.443 50 L N -0.740 120.494 121.223 0.019 0.000 2.592 50 L HA 0.093 4.433 4.340 -0.000 0.000 0.227 50 L C 0.444 177.322 176.870 0.014 0.000 1.127 50 L CA -0.011 54.840 54.840 0.018 0.000 0.884 50 L CB -0.112 41.960 42.059 0.021 0.000 1.065 50 L HN 0.331 nan 8.230 nan 0.000 0.457 51 N N 0.242 118.950 118.700 0.012 0.000 2.818 51 N HA -0.142 4.598 4.740 -0.000 0.000 0.250 51 N C -0.347 175.168 175.510 0.009 0.000 1.108 51 N CA 0.568 53.624 53.050 0.010 0.000 0.745 51 N CB -1.428 37.064 38.487 0.009 0.000 1.104 51 N HN 0.255 nan 8.380 nan 0.000 0.557 52 L N 0.633 121.861 121.223 0.009 0.000 2.334 52 L HA 0.257 4.597 4.340 -0.000 0.000 0.277 52 L C 0.969 177.843 176.870 0.006 0.000 1.075 52 L CA -0.502 54.343 54.840 0.008 0.000 0.804 52 L CB 0.830 42.895 42.059 0.009 0.000 1.174 52 L HN -0.075 nan 8.230 nan 0.000 0.438 53 D N 3.293 123.695 120.400 0.004 0.000 2.416 53 D HA 0.068 4.708 4.640 -0.000 0.000 0.240 53 D C 0.982 177.284 176.300 0.002 0.000 1.250 53 D CA 0.144 54.145 54.000 0.003 0.000 0.967 53 D CB 0.714 41.515 40.800 0.002 0.000 1.059 53 D HN 0.430 nan 8.370 nan 0.000 0.512 54 L N 2.427 123.651 121.223 0.002 0.000 2.642 54 L HA -0.091 4.249 4.340 -0.000 0.000 0.236 54 L C 2.024 178.894 176.870 0.000 0.000 1.169 54 L CA 0.399 55.240 54.840 0.002 0.000 0.851 54 L CB -0.121 41.938 42.059 0.001 0.000 0.968 54 L HN 0.353 nan 8.230 nan 0.000 0.453 55 A N -1.216 121.604 122.820 -0.000 0.000 2.251 55 A HA -0.049 4.271 4.320 -0.000 0.000 0.209 55 A C 0.630 178.214 177.584 -0.000 0.000 1.187 55 A CA -0.136 51.900 52.037 -0.001 0.000 0.823 55 A CB -0.324 18.674 19.000 -0.002 0.000 0.846 55 A HN 0.312 nan 8.150 nan 0.000 0.486 56 D N 0.477 120.878 120.400 0.001 0.000 2.414 56 D HA 0.100 4.740 4.640 -0.000 0.000 0.242 56 D C 1.083 177.383 176.300 0.001 0.000 1.129 56 D CA 0.352 54.353 54.000 0.001 0.000 0.885 56 D CB 0.744 41.544 40.800 0.001 0.000 1.198 56 D HN 0.321 nan 8.370 nan 0.000 0.437 57 D N 1.416 121.816 120.400 0.000 0.000 2.351 57 D HA -0.169 4.471 4.640 -0.000 0.000 0.216 57 D C 1.184 177.484 176.300 0.000 0.000 0.968 57 D CA 0.739 54.739 54.000 0.001 0.000 0.899 57 D CB 0.029 40.829 40.800 -0.000 0.000 0.907 57 D HN 0.192 nan 8.370 nan 0.000 0.514 58 S N -1.082 114.618 115.700 -0.000 0.000 2.497 58 S HA 0.192 4.662 4.470 -0.000 0.000 0.218 58 S C 1.698 176.297 174.600 -0.002 0.000 1.023 58 S CA -0.414 57.784 58.200 -0.002 0.000 0.913 58 S CB 0.032 63.230 63.200 -0.004 0.000 0.800 58 S HN 0.247 nan 8.310 nan 0.000 0.505 59 L N 0.934 122.158 121.223 0.001 0.000 2.640 59 L HA 0.356 4.696 4.340 -0.000 0.000 0.230 59 L C 2.082 178.955 176.870 0.006 0.000 1.123 59 L CA 0.117 54.958 54.840 0.002 0.000 0.900 59 L CB -0.177 41.884 42.059 0.002 0.000 1.146 59 L HN 0.384 nan 8.230 nan 0.000 0.484 60 M N -0.046 119.559 119.600 0.008 0.000 2.132 60 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 60 M C 1.677 177.993 176.300 0.027 0.000 1.065 60 M CA 1.647 56.955 55.300 0.012 0.000 1.122 60 M CB 0.254 32.859 32.600 0.009 0.000 1.365 60 M HN 0.060 nan 8.290 nan 0.000 0.411 61 E N -0.257 119.963 120.200 0.033 0.000 2.481 61 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 61 E C 1.734 178.364 176.600 0.049 0.000 1.047 61 E CA 0.598 57.036 56.400 0.064 0.000 0.867 61 E CB -0.354 29.373 29.700 0.046 0.000 0.858 61 E HN 0.503 nan 8.360 nan 0.000 0.513 62 T N 1.397 115.963 114.554 0.019 0.000 2.607 62 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 62 T C -0.850 173.850 174.700 -0.000 0.000 1.049 62 T CA 1.697 63.796 62.100 -0.003 0.000 1.162 62 T CB -1.133 67.731 68.868 -0.008 0.000 0.863 62 T HN 0.158 nan 8.240 nan 0.000 0.424 63 P HA -0.161 nan 4.420 nan 0.000 0.217 63 P C 1.223 178.559 177.300 0.060 0.000 1.151 63 P CA 1.298 64.411 63.100 0.021 0.000 0.849 63 P CB -0.060 31.656 31.700 0.027 0.000 0.787 64 H N -0.346 118.701 119.070 -0.039 0.000 2.363 64 H HA 0.049 4.605 4.556 -0.000 0.000 0.301 64 H C 2.018 177.316 175.328 -0.049 0.000 1.074 64 H CA 1.548 57.576 56.048 -0.033 0.000 1.354 64 H CB -0.369 29.380 29.762 -0.023 0.000 1.397 64 H HN -0.083 nan 8.280 nan 0.000 0.516 65 R N -0.369 120.090 120.500 -0.068 0.000 2.081 65 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 65 R C 2.562 178.773 176.300 -0.148 0.000 1.131 65 R CA 1.596 57.609 56.100 -0.145 0.000 0.960 65 R CB -0.210 30.030 30.300 -0.100 0.000 0.856 65 R HN 0.348 nan 8.270 nan 0.000 0.436 66 I N 0.365 120.840 120.570 -0.158 0.000 2.142 66 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 66 I C 2.632 178.545 176.117 -0.340 0.000 1.078 66 I CA 1.256 62.372 61.300 -0.307 0.000 1.343 66 I CB -0.524 37.265 38.000 -0.352 0.000 1.046 66 I HN 0.202 nan 8.210 nan 0.000 0.405 67 A N 0.797 123.511 122.820 -0.176 0.000 1.903 67 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 67 A C 2.386 179.974 177.584 0.007 0.000 1.191 67 A CA 2.422 54.436 52.037 -0.039 0.000 0.638 67 A CB -0.692 18.351 19.000 0.071 0.000 0.823 67 A HN 0.406 nan 8.150 nan 0.000 0.451 68 K N -1.086 119.288 120.400 -0.044 0.000 2.097 68 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 68 K C 2.174 178.754 176.600 -0.033 0.000 1.050 68 K CA 1.470 57.730 56.287 -0.046 0.000 0.938 68 K CB -0.237 32.182 32.500 -0.135 0.000 0.718 68 K HN 0.567 nan 8.250 nan 0.000 0.442 69 M N -0.102 119.456 119.600 -0.070 0.000 2.086 69 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 69 M C 1.557 177.869 176.300 0.020 0.000 1.067 69 M CA 1.602 56.865 55.300 -0.061 0.000 1.116 69 M CB -0.222 32.318 32.600 -0.100 0.000 1.348 69 M HN 0.126 nan 8.290 nan 0.000 0.407 70 Y N 0.485 120.742 120.300 -0.071 0.000 2.070 70 Y HA -0.209 4.341 4.550 -0.000 0.000 0.280 70 Y C 2.617 178.577 175.900 0.101 0.000 1.148 70 Y CA 1.653 59.755 58.100 0.003 0.000 1.125 70 Y CB -1.435 37.163 38.460 0.229 0.000 0.975 70 Y HN 0.088 nan 8.280 nan 0.000 0.492 71 V N -0.038 120.039 119.914 0.273 0.000 2.379 71 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 71 V C 1.704 177.851 176.094 0.090 0.000 1.044 71 V CA 2.139 64.543 62.300 0.173 0.000 1.036 71 V CB -0.442 31.464 31.823 0.137 0.000 0.664 71 V HN 0.276 nan 8.190 nan 0.000 0.453 72 D N -1.105 119.324 120.400 0.048 0.000 2.277 72 D HA 0.032 4.672 4.640 -0.000 0.000 0.209 72 D C 1.942 178.229 176.300 -0.022 0.000 0.970 72 D CA 0.613 54.619 54.000 0.010 0.000 0.874 72 D CB 0.442 41.239 40.800 -0.004 0.000 0.982 72 D HN 0.542 nan 8.370 nan 0.000 0.504 73 E N 0.295 120.465 120.200 -0.049 0.000 2.343 73 E HA 0.151 4.501 4.350 -0.000 0.000 0.223 73 E C 2.049 178.552 176.600 -0.161 0.000 0.977 73 E CA -0.195 56.148 56.400 -0.095 0.000 1.027 73 E CB 0.092 29.730 29.700 -0.102 0.000 1.769 73 E HN 0.089 nan 8.360 nan 0.000 0.531 74 I N -0.798 119.607 120.570 -0.275 0.000 3.010 74 I HA -0.084 4.086 4.170 -0.000 0.000 0.271 74 I C 0.465 176.240 176.117 -0.569 0.000 1.293 74 I CA 1.218 62.237 61.300 -0.468 0.000 1.452 74 I CB 0.017 37.625 38.000 -0.654 0.000 1.082 74 I HN 0.009 nan 8.210 nan 0.000 0.484 75 F N 0.965 120.831 119.950 -0.141 0.000 2.775 75 F HA 0.266 4.793 4.527 -0.000 0.000 0.313 75 F C 2.135 177.823 175.800 -0.187 0.000 1.121 75 F CA -0.407 57.473 58.000 -0.200 0.000 1.206 75 F CB -0.379 38.494 39.000 -0.212 0.000 1.052 75 F HN 0.072 nan 8.300 nan 0.000 0.524 76 S N -0.817 114.860 115.700 -0.039 0.000 2.442 76 S HA -0.100 4.370 4.470 -0.000 0.000 0.236 76 S C 2.287 176.771 174.600 -0.194 0.000 1.007 76 S CA 1.097 59.255 58.200 -0.070 0.000 0.965 76 S CB -0.788 62.379 63.200 -0.055 0.000 0.773 76 S HN 0.387 nan 8.310 nan 0.000 0.504 77 G N 1.121 109.687 108.800 -0.390 0.000 2.776 77 G HA2 0.127 4.087 3.960 -0.000 0.000 0.209 77 G HA3 0.127 4.087 3.960 -0.000 0.000 0.209 77 G C 1.115 175.510 174.900 -0.841 0.000 1.145 77 G CA 0.130 44.632 45.100 -0.996 0.000 0.791 77 G HN 0.531 nan 8.290 nan 0.000 0.530 78 L N -0.233 120.769 121.223 -0.368 0.000 2.554 78 L HA 0.166 4.506 4.340 -0.000 0.000 0.226 78 L C 0.322 177.115 176.870 -0.129 0.000 1.137 78 L CA 0.129 54.834 54.840 -0.225 0.000 0.863 78 L CB 0.259 42.240 42.059 -0.130 0.000 0.985 78 L HN 0.067 nan 8.230 nan 0.000 0.451 79 D N -1.471 118.863 120.400 -0.109 0.000 2.453 79 D HA 0.084 4.724 4.640 -0.000 0.000 0.238 79 D C 0.515 176.880 176.300 0.110 0.000 1.088 79 D CA -0.585 53.429 54.000 0.024 0.000 0.854 79 D CB 0.810 41.633 40.800 0.038 0.000 1.076 79 D HN -0.043 nan 8.370 nan 0.000 0.533 80 Y N 2.326 122.719 120.300 0.154 0.000 2.651 80 Y HA -0.075 4.475 4.550 -0.000 0.000 0.293 80 Y C 2.259 178.228 175.900 0.113 0.000 1.151 80 Y CA 1.022 59.235 58.100 0.188 0.000 1.362 80 Y CB -0.104 38.351 38.460 -0.007 0.000 0.973 80 Y HN 0.597 nan 8.280 nan 0.000 0.561 81 A N -0.259 122.675 122.820 0.191 0.000 2.209 81 A HA -0.099 4.221 4.320 -0.000 0.000 0.212 81 A C 1.615 179.270 177.584 0.119 0.000 1.158 81 A CA 1.105 53.217 52.037 0.124 0.000 0.742 81 A CB -0.283 18.767 19.000 0.084 0.000 0.790 81 A HN 0.395 nan 8.150 nan 0.000 0.472 82 N N -1.214 117.589 118.700 0.172 0.000 2.203 82 N HA 0.115 4.855 4.740 -0.000 0.000 0.207 82 N C -0.406 175.167 175.510 0.105 0.000 1.130 82 N CA -0.237 52.909 53.050 0.160 0.000 0.861 82 N CB 0.086 38.682 38.487 0.181 0.000 1.005 82 N HN 0.420 nan 8.380 nan 0.000 0.507 83 F N 4.866 124.663 119.950 -0.255 0.000 2.578 83 F HA 0.101 4.628 4.527 -0.000 0.000 0.376 83 F C -1.456 174.126 175.800 -0.363 0.000 1.085 83 F CA -1.756 55.793 58.000 -0.752 0.000 1.260 83 F CB 0.380 39.031 39.000 -0.581 0.000 1.095 83 F HN 0.028 nan 8.300 nan 0.000 0.573 84 P HA 0.027 nan 4.420 nan 0.000 0.269 84 P C -1.309 175.826 177.300 -0.274 0.000 1.215 84 P CA -0.262 62.581 63.100 -0.430 0.000 0.780 84 P CB 0.626 32.041 31.700 -0.476 0.000 0.898 85 K N 1.701 122.023 120.400 -0.130 0.000 2.298 85 K HA 0.323 4.643 4.320 -0.000 0.000 0.280 85 K C 0.148 176.711 176.600 -0.061 0.000 1.032 85 K CA -0.470 55.787 56.287 -0.051 0.000 0.958 85 K CB 0.375 32.857 32.500 -0.030 0.000 0.978 85 K HN 0.370 nan 8.250 nan 0.000 0.472 86 I N 2.694 123.257 120.570 -0.012 0.000 2.377 86 I HA 0.142 4.312 4.170 -0.000 0.000 0.293 86 I C 0.478 176.593 176.117 -0.003 0.000 0.987 86 I CA -0.498 60.795 61.300 -0.011 0.000 1.185 86 I CB 1.107 39.127 38.000 0.033 0.000 1.341 86 I HN 0.642 nan 8.210 nan 0.000 0.455 87 T N 5.193 119.740 114.554 -0.011 0.000 2.809 87 T HA 0.755 5.105 4.350 -0.000 0.000 0.284 87 T C -0.662 174.040 174.700 0.003 0.000 0.992 87 T CA -0.670 61.429 62.100 -0.002 0.000 0.957 87 T CB 1.238 70.104 68.868 -0.003 0.000 0.942 87 T HN 0.369 nan 8.240 nan 0.000 0.439 88 L N 5.144 126.373 121.223 0.010 0.000 2.388 88 L HA 0.519 4.859 4.340 -0.000 0.000 0.267 88 L C 0.242 177.127 176.870 0.025 0.000 0.995 88 L CA -1.139 53.711 54.840 0.017 0.000 0.864 88 L CB 1.370 43.438 42.059 0.016 0.000 1.216 88 L HN 0.755 nan 8.230 nan 0.000 0.430 89 I N -0.963 119.626 120.570 0.032 0.000 2.662 89 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 89 I C 0.354 176.494 176.117 0.039 0.000 1.046 89 I CA -0.443 60.876 61.300 0.032 0.000 1.361 89 I CB 1.003 39.022 38.000 0.031 0.000 1.429 89 I HN 0.629 nan 8.210 nan 0.000 0.558 90 E N 3.605 123.824 120.200 0.032 0.000 2.392 90 E HA -0.050 4.300 4.350 -0.000 0.000 0.264 90 E C -0.228 176.395 176.600 0.037 0.000 1.024 90 E CA -0.418 56.002 56.400 0.033 0.000 0.903 90 E CB 0.649 30.364 29.700 0.025 0.000 0.963 90 E HN 0.678 nan 8.360 nan 0.000 0.432 91 N N 3.690 122.415 118.700 0.042 0.000 3.103 91 N HA -0.005 4.735 4.740 -0.000 0.000 0.305 91 N C 0.127 175.653 175.510 0.027 0.000 1.232 91 N CA 0.269 53.343 53.050 0.040 0.000 1.190 91 N CB 0.101 38.616 38.487 0.047 0.000 1.461 91 N HN 0.410 nan 8.380 nan 0.000 0.538 92 K N 0.624 121.038 120.400 0.024 0.000 2.103 92 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 92 K C 1.269 177.877 176.600 0.014 0.000 1.052 92 K CA 1.127 57.424 56.287 0.017 0.000 0.945 92 K CB 0.086 32.595 32.500 0.016 0.000 0.722 92 K HN 0.351 nan 8.250 nan 0.000 0.443 93 M N 1.259 120.868 119.600 0.015 0.000 2.706 93 M HA -0.065 4.415 4.480 -0.000 0.000 0.253 93 M C -0.260 176.045 176.300 0.008 0.000 1.063 93 M CA 1.066 56.373 55.300 0.011 0.000 1.067 93 M CB -0.630 31.977 32.600 0.012 0.000 1.423 93 M HN -0.039 nan 8.290 nan 0.000 0.530 94 K N -0.171 120.234 120.400 0.010 0.000 3.278 94 K HA -0.139 4.181 4.320 -0.000 0.000 0.270 94 K C -0.965 175.634 176.600 -0.001 0.000 0.955 94 K CA -0.108 56.183 56.287 0.006 0.000 0.723 94 K CB -2.197 30.305 32.500 0.003 0.000 1.382 94 K HN 0.203 nan 8.250 nan 0.000 0.461 95 V N 2.119 122.032 119.914 -0.002 0.000 2.508 95 V HA 0.035 4.155 4.120 -0.000 0.000 0.281 95 V C 1.121 177.199 176.094 -0.027 0.000 1.041 95 V CA 0.484 62.773 62.300 -0.017 0.000 1.016 95 V CB 1.161 32.968 31.823 -0.027 0.000 0.984 95 V HN 0.499 nan 8.190 nan 0.000 0.478 96 D N 2.204 122.586 120.400 -0.031 0.000 2.563 96 D HA 0.152 4.792 4.640 -0.000 0.000 0.237 96 D C 0.088 176.359 176.300 -0.048 0.000 1.282 96 D CA -0.257 53.721 54.000 -0.037 0.000 0.816 96 D CB 0.613 41.397 40.800 -0.027 0.000 1.066 96 D HN 0.419 nan 8.370 nan 0.000 0.501 97 E N 1.295 121.465 120.200 -0.051 0.000 2.238 97 E HA 0.259 4.609 4.350 -0.000 0.000 0.267 97 E C 0.596 177.162 176.600 -0.056 0.000 0.887 97 E CA -0.762 55.613 56.400 -0.042 0.000 0.769 97 E CB 2.447 32.135 29.700 -0.021 0.000 1.187 97 E HN 0.287 nan 8.360 nan 0.000 0.416 98 M N 0.240 119.831 119.600 -0.014 0.000 2.240 98 M HA 0.087 4.567 4.480 -0.000 0.000 0.346 98 M C -0.512 175.764 176.300 -0.040 0.000 1.236 98 M CA 0.211 55.521 55.300 0.018 0.000 0.986 98 M CB -0.126 32.627 32.600 0.255 0.000 1.786 98 M HN -0.021 nan 8.290 nan 0.000 0.457 99 V N 3.624 123.430 119.914 -0.180 0.000 2.472 99 V HA 0.483 4.603 4.120 -0.000 0.000 0.290 99 V C 0.092 176.203 176.094 0.028 0.000 1.037 99 V CA -0.415 61.816 62.300 -0.114 0.000 0.908 99 V CB 1.850 33.543 31.823 -0.216 0.000 0.985 99 V HN 1.028 nan 8.190 nan 0.000 0.454 100 T N 3.908 118.516 114.554 0.089 0.000 2.841 100 T HA 0.511 4.861 4.350 -0.000 0.000 0.285 100 T C -0.592 174.182 174.700 0.123 0.000 0.991 100 T CA -0.399 61.788 62.100 0.145 0.000 0.966 100 T CB 1.628 70.598 68.868 0.169 0.000 0.962 100 T HN 0.301 nan 8.240 nan 0.000 0.438 101 V N 5.407 125.405 119.914 0.140 0.000 2.347 101 V HA 0.539 4.659 4.120 -0.000 0.000 0.280 101 V C 0.349 176.506 176.094 0.104 0.000 1.021 101 V CA -0.792 61.571 62.300 0.105 0.000 0.847 101 V CB 0.835 32.721 31.823 0.106 0.000 0.990 101 V HN 0.816 nan 8.190 nan 0.000 0.444 102 R N 2.364 122.913 120.500 0.082 0.000 2.873 102 R HA 0.629 4.969 4.340 -0.000 0.000 0.264 102 R C -0.789 175.549 176.300 0.063 0.000 1.026 102 R CA -0.734 55.422 56.100 0.094 0.000 1.002 102 R CB 1.189 31.571 30.300 0.137 0.000 1.174 102 R HN 0.478 nan 8.270 nan 0.000 0.488 103 D N 0.516 120.956 120.400 0.067 0.000 2.723 103 D HA -0.150 4.490 4.640 -0.000 0.000 0.236 103 D C -0.331 175.982 176.300 0.023 0.000 1.138 103 D CA 0.950 54.972 54.000 0.037 0.000 0.676 103 D CB -1.040 39.775 40.800 0.026 0.000 1.069 103 D HN 0.516 nan 8.370 nan 0.000 0.430 104 I N 0.615 121.205 120.570 0.033 0.000 2.618 104 I HA -0.047 4.123 4.170 -0.000 0.000 0.284 104 I C 1.348 177.474 176.117 0.015 0.000 1.146 104 I CA 0.426 61.741 61.300 0.026 0.000 1.425 104 I CB 0.614 38.636 38.000 0.037 0.000 1.383 104 I HN -0.165 nan 8.210 nan 0.000 0.562 105 T N 7.873 122.430 114.554 0.005 0.000 2.888 105 T HA 0.301 4.651 4.350 -0.000 0.000 0.301 105 T C -0.273 174.426 174.700 -0.001 0.000 1.001 105 T CA 0.089 62.187 62.100 -0.003 0.000 1.147 105 T CB 0.250 69.112 68.868 -0.011 0.000 0.931 105 T HN 0.352 nan 8.240 nan 0.000 0.541 106 L N 4.645 125.866 121.223 -0.003 0.000 2.491 106 L HA 0.529 4.869 4.340 -0.000 0.000 0.267 106 L C -0.429 176.432 176.870 -0.015 0.000 0.971 106 L CA -0.498 54.341 54.840 -0.003 0.000 0.857 106 L CB 1.525 43.589 42.059 0.009 0.000 1.226 106 L HN 0.724 nan 8.230 nan 0.000 0.408 107 T N 0.614 115.152 114.554 -0.026 0.000 2.807 107 T HA 0.733 5.083 4.350 -0.000 0.000 0.279 107 T C -0.394 174.276 174.700 -0.051 0.000 0.993 107 T CA -0.573 61.505 62.100 -0.037 0.000 0.970 107 T CB 1.955 70.794 68.868 -0.047 0.000 0.950 107 T HN 0.510 nan 8.240 nan 0.000 0.441 108 S N 1.308 116.976 115.700 -0.053 0.000 2.903 108 S HA 0.850 5.320 4.470 -0.000 0.000 0.314 108 S C -1.224 173.343 174.600 -0.054 0.000 1.177 108 S CA -0.638 57.527 58.200 -0.058 0.000 0.859 108 S CB 1.561 64.737 63.200 -0.039 0.000 1.265 108 S HN 0.913 nan 8.310 nan 0.000 0.584 109 T N 1.266 115.801 114.554 -0.033 0.000 2.916 109 T HA 0.466 4.816 4.350 -0.000 0.000 0.298 109 T C -0.224 174.507 174.700 0.052 0.000 1.031 109 T CA -0.532 61.569 62.100 0.002 0.000 0.993 109 T CB 0.563 69.406 68.868 -0.042 0.000 1.045 109 T HN 0.994 nan 8.240 nan 0.000 0.454 110 C N 2.566 121.956 119.300 0.151 0.000 2.605 110 C HA 0.463 4.923 4.460 -0.000 0.000 0.404 110 C C 1.766 176.865 174.990 0.182 0.000 1.284 110 C CA -0.434 58.713 59.018 0.216 0.000 2.199 110 C CB -0.233 27.754 27.740 0.413 0.000 2.647 110 C HN 1.084 nan 8.230 nan 0.000 0.604 111 E N 0.544 120.763 120.200 0.032 0.000 2.435 111 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 111 E C 0.989 177.548 176.600 -0.067 0.000 1.029 111 E CA 0.980 57.384 56.400 0.006 0.000 0.865 111 E CB -0.382 29.228 29.700 -0.149 0.000 0.833 111 E HN 0.956 nan 8.360 nan 0.000 0.510 112 H N 0.337 119.416 119.070 0.015 0.000 2.470 112 H HA 0.089 4.645 4.556 -0.000 0.000 0.289 112 H C 0.858 175.795 175.328 -0.652 0.000 1.033 112 H CA 1.541 57.386 56.048 -0.337 0.000 1.331 112 H CB 0.195 29.676 29.762 -0.469 0.000 1.414 112 H HN 0.404 nan 8.280 nan 0.000 0.545 113 H N -2.309 116.934 119.070 0.288 0.000 3.650 113 H HA 0.085 4.641 4.556 -0.000 0.000 0.260 113 H C -0.367 175.179 175.328 0.363 0.000 1.194 113 H CA -0.235 55.945 56.048 0.220 0.000 1.135 113 H CB 0.604 30.477 29.762 0.185 0.000 1.612 113 H HN 0.076 nan 8.280 nan 0.000 0.703 114 F N 1.580 121.641 119.950 0.186 0.000 2.983 114 F HA -0.199 4.328 4.527 -0.000 0.000 0.288 114 F C -0.296 175.617 175.800 0.188 0.000 0.980 114 F CA -0.001 58.104 58.000 0.175 0.000 0.965 114 F CB -2.066 37.021 39.000 0.145 0.000 0.967 114 F HN -0.047 nan 8.300 nan 0.000 0.800 115 V N -0.547 119.572 119.914 0.341 0.000 2.864 115 V HA 0.468 4.588 4.120 -0.000 0.000 0.314 115 V C 0.637 176.837 176.094 0.177 0.000 1.073 115 V CA -1.036 61.407 62.300 0.238 0.000 0.956 115 V CB 2.337 34.302 31.823 0.238 0.000 1.023 115 V HN 0.224 nan 8.190 nan 0.000 0.435 116 T N 4.713 119.336 114.554 0.115 0.000 2.905 116 T HA 0.234 4.584 4.350 -0.000 0.000 0.299 116 T C -0.140 174.672 174.700 0.185 0.000 1.024 116 T CA 0.761 62.908 62.100 0.079 0.000 1.151 116 T CB -0.259 68.569 68.868 -0.068 0.000 0.987 116 T HN 0.347 nan 8.240 nan 0.000 0.535 117 I N 3.137 123.741 120.570 0.057 0.000 2.362 117 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 117 I C -0.255 175.863 176.117 0.000 0.000 0.994 117 I CA -0.693 60.578 61.300 -0.050 0.000 1.158 117 I CB 1.652 39.520 38.000 -0.220 0.000 1.315 117 I HN 0.540 nan 8.210 nan 0.000 0.451 118 D N 5.145 125.581 120.400 0.061 0.000 2.425 118 D HA 0.704 5.344 4.640 -0.000 0.000 0.240 118 D C -0.285 176.026 176.300 0.018 0.000 1.080 118 D CA -0.100 53.938 54.000 0.064 0.000 0.836 118 D CB 1.646 42.544 40.800 0.164 0.000 1.125 118 D HN 0.681 nan 8.370 nan 0.000 0.525 119 G N 2.025 110.824 108.800 -0.003 0.000 2.782 119 G HA2 0.615 4.575 3.960 -0.000 0.000 0.304 119 G HA3 0.615 4.575 3.960 -0.000 0.000 0.304 119 G C -1.365 173.533 174.900 -0.003 0.000 1.315 119 G CA -0.762 44.336 45.100 -0.004 0.000 0.791 119 G HN 0.355 nan 8.290 nan 0.000 0.519 120 K N -0.896 119.506 120.400 0.003 0.000 2.501 120 K HA 0.737 5.057 4.320 -0.000 0.000 0.252 120 K C -0.695 175.919 176.600 0.023 0.000 0.934 120 K CA -0.240 56.051 56.287 0.006 0.000 0.797 120 K CB 2.320 34.816 32.500 -0.007 0.000 1.270 120 K HN 0.872 nan 8.250 nan 0.000 0.431 121 A N 1.443 124.283 122.820 0.033 0.000 2.355 121 A HA 0.771 5.091 4.320 -0.000 0.000 0.324 121 A C -0.999 176.625 177.584 0.067 0.000 1.117 121 A CA -0.555 51.513 52.037 0.052 0.000 0.785 121 A CB 1.548 20.581 19.000 0.055 0.000 1.254 121 A HN 0.528 nan 8.150 nan 0.000 0.453 122 T N 1.505 116.115 114.554 0.094 0.000 2.906 122 T HA 0.513 4.863 4.350 -0.000 0.000 0.302 122 T C -0.845 173.973 174.700 0.197 0.000 1.002 122 T CA -0.189 61.989 62.100 0.130 0.000 0.988 122 T CB 0.947 69.872 68.868 0.094 0.000 0.972 122 T HN 0.479 nan 8.240 nan 0.000 0.447 123 V N 2.622 122.633 119.914 0.163 0.000 2.667 123 V HA 0.958 5.078 4.120 -0.000 0.000 0.308 123 V C -0.140 176.046 176.094 0.153 0.000 1.048 123 V CA -0.675 61.698 62.300 0.122 0.000 0.928 123 V CB 1.734 33.605 31.823 0.079 0.000 1.004 123 V HN 1.045 nan 8.190 nan 0.000 0.444 124 A N 4.006 126.835 122.820 0.015 0.000 2.520 124 A HA 0.926 5.246 4.320 -0.000 0.000 0.298 124 A C -1.544 176.038 177.584 -0.002 0.000 1.051 124 A CA -0.525 51.528 52.037 0.026 0.000 0.690 124 A CB 1.750 20.751 19.000 0.002 0.000 1.281 124 A HN 1.339 nan 8.150 nan 0.000 0.402 125 Y N -0.746 119.585 120.300 0.053 0.000 2.625 125 Y HA 0.805 5.355 4.550 -0.000 0.000 0.338 125 Y C -1.412 174.631 175.900 0.238 0.000 1.123 125 Y CA -1.928 56.278 58.100 0.177 0.000 1.046 125 Y CB 0.994 39.505 38.460 0.085 0.000 1.299 125 Y HN 0.468 nan 8.280 nan 0.000 0.464 126 I N 3.862 124.505 120.570 0.122 0.000 2.371 126 I HA 0.376 4.546 4.170 -0.000 0.000 0.282 126 I C -2.472 173.657 176.117 0.019 0.000 1.031 126 I CA -2.136 59.135 61.300 -0.050 0.000 1.180 126 I CB 1.295 39.273 38.000 -0.037 0.000 1.336 126 I HN 0.391 nan 8.210 nan 0.000 0.467 127 P HA -0.008 nan 4.420 nan 0.000 0.264 127 P C -0.037 177.323 177.300 0.100 0.000 1.179 127 P CA 0.153 63.338 63.100 0.141 0.000 0.763 127 P CB 1.231 32.973 31.700 0.069 0.000 0.806 128 K N 2.078 122.552 120.400 0.124 0.000 3.038 128 K HA 0.056 4.376 4.320 -0.000 0.000 0.232 128 K C 0.995 177.632 176.600 0.061 0.000 1.124 128 K CA -0.008 56.321 56.287 0.071 0.000 1.232 128 K CB -0.092 32.447 32.500 0.066 0.000 1.767 128 K HN 0.199 nan 8.250 nan 0.000 0.463 129 D N 0.687 121.122 120.400 0.059 0.000 2.183 129 D HA -0.004 4.636 4.640 -0.000 0.000 0.205 129 D C 0.264 176.598 176.300 0.056 0.000 0.962 129 D CA 0.652 54.680 54.000 0.047 0.000 0.849 129 D CB 0.346 41.167 40.800 0.036 0.000 0.978 129 D HN 0.259 nan 8.370 nan 0.000 0.488 130 S N -0.071 115.673 115.700 0.073 0.000 2.568 130 S HA 0.612 5.082 4.470 -0.000 0.000 0.302 130 S C -0.282 174.400 174.600 0.136 0.000 1.082 130 S CA -0.905 57.343 58.200 0.080 0.000 1.009 130 S CB 2.792 66.025 63.200 0.054 0.000 1.069 130 S HN -0.163 nan 8.310 nan 0.000 0.500 131 V N 2.513 122.505 119.914 0.130 0.000 2.483 131 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 131 V C -0.029 176.140 176.094 0.125 0.000 1.035 131 V CA -0.810 61.608 62.300 0.198 0.000 0.896 131 V CB 1.533 33.442 31.823 0.143 0.000 0.986 131 V HN 0.950 nan 8.190 nan 0.000 0.447 132 I N 2.398 123.034 120.570 0.109 0.000 2.664 132 I HA 0.694 4.864 4.170 -0.000 0.000 0.308 132 I C 0.961 177.101 176.117 0.039 0.000 0.984 132 I CA -0.387 60.917 61.300 0.008 0.000 1.213 132 I CB 1.531 39.458 38.000 -0.122 0.000 1.379 132 I HN 0.740 nan 8.210 nan 0.000 0.501 133 G N 5.303 114.110 108.800 0.012 0.000 2.365 133 G HA2 0.173 4.133 3.960 -0.000 0.000 0.249 133 G HA3 0.173 4.133 3.960 -0.000 0.000 0.249 133 G C 0.742 175.653 174.900 0.018 0.000 1.288 133 G CA -0.358 44.752 45.100 0.017 0.000 0.887 133 G HN 0.787 nan 8.290 nan 0.000 0.524 134 L N 2.391 123.637 121.223 0.039 0.000 2.013 134 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 134 L C 3.203 180.085 176.870 0.020 0.000 1.073 134 L CA 2.042 56.909 54.840 0.046 0.000 0.753 134 L CB -0.368 41.720 42.059 0.050 0.000 0.890 134 L HN 0.728 nan 8.230 nan 0.000 0.432 135 S N -1.014 114.688 115.700 0.004 0.000 2.442 135 S HA -0.127 4.343 4.470 -0.000 0.000 0.236 135 S C 1.847 176.430 174.600 -0.030 0.000 1.007 135 S CA 0.547 58.741 58.200 -0.010 0.000 0.965 135 S CB -0.213 62.978 63.200 -0.015 0.000 0.773 135 S HN 0.308 nan 8.310 nan 0.000 0.504 136 K N 1.480 121.857 120.400 -0.039 0.000 2.148 136 K HA 0.162 4.482 4.320 -0.000 0.000 0.204 136 K C 1.960 178.519 176.600 -0.068 0.000 1.050 136 K CA 0.837 57.081 56.287 -0.072 0.000 0.942 136 K CB -0.680 31.776 32.500 -0.074 0.000 0.724 136 K HN 0.484 nan 8.250 nan 0.000 0.446 137 I N 1.791 122.339 120.570 -0.038 0.000 2.142 137 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 137 I C 2.080 178.197 176.117 -0.001 0.000 1.078 137 I CA 1.121 62.410 61.300 -0.019 0.000 1.343 137 I CB -0.382 37.623 38.000 0.007 0.000 1.046 137 I HN 0.257 nan 8.210 nan 0.000 0.405 138 N N 0.982 119.682 118.700 -0.000 0.000 2.018 138 N HA -0.231 4.509 4.740 -0.000 0.000 0.196 138 N C 1.920 177.423 175.510 -0.012 0.000 1.043 138 N CA 1.562 54.613 53.050 0.002 0.000 0.856 138 N CB -0.357 38.128 38.487 -0.003 0.000 1.042 138 N HN 0.399 nan 8.380 nan 0.000 0.423 139 R N 0.737 121.210 120.500 -0.046 0.000 2.105 139 R HA -0.042 4.298 4.340 -0.000 0.000 0.239 139 R C 2.354 178.593 176.300 -0.101 0.000 1.135 139 R CA 0.905 56.954 56.100 -0.084 0.000 0.967 139 R CB -0.383 29.837 30.300 -0.132 0.000 0.861 139 R HN 0.328 nan 8.270 nan 0.000 0.442 140 I N 0.177 120.691 120.570 -0.093 0.000 2.252 140 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 140 I C 2.352 178.575 176.117 0.178 0.000 1.102 140 I CA 0.977 62.255 61.300 -0.037 0.000 1.385 140 I CB -0.267 37.748 38.000 0.025 0.000 1.064 140 I HN -0.044 nan 8.210 nan 0.000 0.414 141 V N 0.459 120.455 119.914 0.136 0.000 2.287 141 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 141 V C 2.508 178.684 176.094 0.137 0.000 1.053 141 V CA 1.736 64.134 62.300 0.163 0.000 1.027 141 V CB -0.581 31.297 31.823 0.090 0.000 0.646 141 V HN 0.459 nan 8.190 nan 0.000 0.447 142 Q N -1.374 118.465 119.800 0.065 0.000 2.291 142 Q HA -0.153 4.187 4.340 -0.000 0.000 0.205 142 Q C 2.006 178.003 176.000 -0.004 0.000 0.970 142 Q CA 1.422 57.238 55.803 0.021 0.000 0.876 142 Q CB -0.416 28.317 28.738 -0.009 0.000 0.935 142 Q HN 0.708 nan 8.270 nan 0.000 0.455 143 F N 0.264 120.111 119.950 -0.172 0.000 2.075 143 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 143 F C 1.606 177.192 175.800 -0.357 0.000 1.113 143 F CA 1.272 59.071 58.000 -0.335 0.000 1.218 143 F CB -0.351 38.319 39.000 -0.551 0.000 0.984 143 F HN -0.053 nan 8.300 nan 0.000 0.472 144 F N 0.313 120.243 119.950 -0.033 0.000 2.502 144 F HA 0.092 4.619 4.527 -0.000 0.000 0.298 144 F C 2.416 178.143 175.800 -0.121 0.000 1.111 144 F CA 0.768 58.698 58.000 -0.116 0.000 1.445 144 F CB -1.226 37.813 39.000 0.066 0.000 1.081 144 F HN 0.089 nan 8.300 nan 0.000 0.558 145 A N -0.740 122.106 122.820 0.043 0.000 1.968 145 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 145 A C 1.482 179.027 177.584 -0.064 0.000 1.169 145 A CA 0.623 52.663 52.037 0.005 0.000 0.638 145 A CB -0.433 18.569 19.000 0.003 0.000 0.812 145 A HN 0.218 nan 8.150 nan 0.000 0.446 146 Q N 1.006 120.721 119.800 -0.142 0.000 3.184 146 Q HA 0.283 4.623 4.340 -0.000 0.000 0.288 146 Q C -0.814 175.121 176.000 -0.107 0.000 1.412 146 Q CA 0.433 56.142 55.803 -0.157 0.000 0.991 146 Q CB -0.263 28.352 28.738 -0.204 0.000 1.688 146 Q HN 0.522 nan 8.270 nan 0.000 0.554 147 R N 0.594 121.093 120.500 -0.001 0.000 2.664 147 R HA 0.346 4.686 4.340 -0.000 0.000 0.266 147 R C -2.973 173.335 176.300 0.014 0.000 1.046 147 R CA -2.015 54.094 56.100 0.015 0.000 0.885 147 R CB 1.517 31.765 30.300 -0.087 0.000 1.254 147 R HN 0.059 nan 8.270 nan 0.000 0.465 148 P HA 0.044 nan 4.420 nan 0.000 0.271 148 P C -0.853 176.381 177.300 -0.109 0.000 1.233 148 P CA 0.034 62.995 63.100 -0.233 0.000 0.764 148 P CB 0.745 32.132 31.700 -0.523 0.000 0.825 149 Q N 1.410 121.187 119.800 -0.039 0.000 2.495 149 Q HA 0.641 4.981 4.340 -0.000 0.000 0.283 149 Q C -0.992 175.022 176.000 0.023 0.000 1.097 149 Q CA -0.996 54.805 55.803 -0.004 0.000 0.836 149 Q CB 2.424 31.177 28.738 0.026 0.000 1.426 149 Q HN 0.117 nan 8.270 nan 0.000 0.459 150 V N 1.418 121.361 119.914 0.049 0.000 2.525 150 V HA 0.089 4.209 4.120 -0.000 0.000 0.299 150 V C 1.016 177.180 176.094 0.117 0.000 1.034 150 V CA -0.158 62.206 62.300 0.107 0.000 0.863 150 V CB 1.828 33.696 31.823 0.076 0.000 0.999 150 V HN 0.793 nan 8.190 nan 0.000 0.423 151 Q N 2.664 122.573 119.800 0.182 0.000 2.152 151 Q HA -0.260 4.080 4.340 -0.000 0.000 0.206 151 Q C 1.450 177.506 176.000 0.093 0.000 0.985 151 Q CA 2.625 58.518 55.803 0.150 0.000 0.863 151 Q CB 0.320 29.195 28.738 0.229 0.000 0.904 151 Q HN 0.895 nan 8.270 nan 0.000 0.422 152 E N -0.113 120.137 120.200 0.083 0.000 2.051 152 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 152 E C 1.885 178.505 176.600 0.033 0.000 0.991 152 E CA 1.334 57.766 56.400 0.053 0.000 0.799 152 E CB -0.155 29.575 29.700 0.049 0.000 0.748 152 E HN 0.251 nan 8.360 nan 0.000 0.449 153 R N 0.251 120.770 120.500 0.033 0.000 2.075 153 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 153 R C 2.242 178.538 176.300 -0.006 0.000 1.126 153 R CA 0.896 57.003 56.100 0.011 0.000 0.963 153 R CB -0.305 30.005 30.300 0.016 0.000 0.858 153 R HN 0.200 nan 8.270 nan 0.000 0.435 154 L N 0.959 122.193 121.223 0.017 0.000 2.043 154 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 154 L C 1.806 178.666 176.870 -0.018 0.000 1.075 154 L CA 2.181 57.030 54.840 0.015 0.000 0.752 154 L CB -0.836 41.252 42.059 0.049 0.000 0.891 154 L HN 0.177 nan 8.230 nan 0.000 0.432 155 T N -0.825 113.729 114.554 -0.000 0.000 2.777 155 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 155 T C 1.839 176.512 174.700 -0.045 0.000 1.040 155 T CA 1.302 63.398 62.100 -0.008 0.000 1.141 155 T CB -0.185 68.693 68.868 0.017 0.000 0.868 155 T HN 0.398 nan 8.240 nan 0.000 0.444 156 Q N 1.268 121.039 119.800 -0.049 0.000 2.050 156 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 156 Q C 2.519 178.441 176.000 -0.131 0.000 0.980 156 Q CA 1.425 57.188 55.803 -0.067 0.000 0.840 156 Q CB -0.407 28.303 28.738 -0.047 0.000 0.898 156 Q HN 0.663 nan 8.270 nan 0.000 0.424 157 Q N 0.154 119.836 119.800 -0.198 0.000 2.112 157 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 157 Q C 2.211 177.898 176.000 -0.523 0.000 0.987 157 Q CA 1.196 56.750 55.803 -0.415 0.000 0.858 157 Q CB -0.231 28.143 28.738 -0.605 0.000 0.905 157 Q HN 0.394 nan 8.270 nan 0.000 0.420 158 I N 0.250 120.607 120.570 -0.354 0.000 2.286 158 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 158 I C 2.242 178.297 176.117 -0.104 0.000 1.115 158 I CA 0.475 61.662 61.300 -0.188 0.000 1.392 158 I CB -0.206 37.775 38.000 -0.032 0.000 1.065 158 I HN 0.216 nan 8.210 nan 0.000 0.418 159 L N 0.965 122.127 121.223 -0.102 0.000 1.976 159 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 159 L C 2.379 179.214 176.870 -0.058 0.000 1.071 159 L CA 1.938 56.735 54.840 -0.072 0.000 0.746 159 L CB -0.534 41.485 42.059 -0.066 0.000 0.890 159 L HN 0.051 nan 8.230 nan 0.000 0.432 160 I N 0.203 120.728 120.570 -0.074 0.000 2.151 160 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 160 I C 2.725 178.834 176.117 -0.013 0.000 1.080 160 I CA 1.620 62.892 61.300 -0.048 0.000 1.339 160 I CB -1.995 35.968 38.000 -0.063 0.000 1.039 160 I HN 0.387 nan 8.210 nan 0.000 0.409 161 A N 0.967 123.780 122.820 -0.012 0.000 1.873 161 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 161 A C 2.444 180.094 177.584 0.110 0.000 1.193 161 A CA 1.620 53.735 52.037 0.130 0.000 0.629 161 A CB -0.960 18.216 19.000 0.293 0.000 0.826 161 A HN 0.414 nan 8.150 nan 0.000 0.447 162 L N -1.035 120.218 121.223 0.051 0.000 2.056 162 L HA -0.234 4.106 4.340 -0.000 0.000 0.207 162 L C 2.965 179.827 176.870 -0.014 0.000 1.078 162 L CA 1.498 56.337 54.840 -0.000 0.000 0.749 162 L CB -0.626 41.407 42.059 -0.044 0.000 0.901 162 L HN 0.524 nan 8.230 nan 0.000 0.433 163 Q N -0.705 119.093 119.800 -0.002 0.000 2.096 163 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 163 Q C 2.161 178.168 176.000 0.013 0.000 0.982 163 Q CA 2.143 57.952 55.803 0.010 0.000 0.850 163 Q CB -0.255 28.488 28.738 0.009 0.000 0.901 163 Q HN 0.487 nan 8.270 nan 0.000 0.422 164 T N 1.551 116.115 114.554 0.017 0.000 2.674 164 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 164 T C 1.893 176.607 174.700 0.023 0.000 1.039 164 T CA 0.959 63.070 62.100 0.019 0.000 1.150 164 T CB -0.230 68.652 68.868 0.024 0.000 0.864 164 T HN 0.183 nan 8.240 nan 0.000 0.427 165 L N 0.241 121.487 121.223 0.037 0.000 2.141 165 L HA 0.016 4.356 4.340 -0.000 0.000 0.209 165 L C 1.932 178.805 176.870 0.004 0.000 1.094 165 L CA 1.030 55.891 54.840 0.034 0.000 0.763 165 L CB -0.449 41.646 42.059 0.061 0.000 0.908 165 L HN 0.258 nan 8.230 nan 0.000 0.437 166 L N -0.536 120.677 121.223 -0.016 0.000 2.592 166 L HA 0.241 4.581 4.340 -0.000 0.000 0.227 166 L C 1.276 178.161 176.870 0.026 0.000 1.127 166 L CA 0.214 55.044 54.840 -0.017 0.000 0.884 166 L CB -0.237 41.777 42.059 -0.076 0.000 1.065 166 L HN 0.302 nan 8.230 nan 0.000 0.457 167 G N 0.966 109.780 108.800 0.023 0.000 2.338 167 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.296 167 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.296 167 G C 0.057 174.981 174.900 0.040 0.000 1.040 167 G CA 0.642 45.759 45.100 0.028 0.000 1.004 167 G HN 0.346 nan 8.290 nan 0.000 0.509 168 T N -1.433 113.150 114.554 0.048 0.000 2.821 168 T HA 0.517 4.867 4.350 -0.000 0.000 0.306 168 T C 0.407 175.143 174.700 0.060 0.000 1.313 168 T CA -0.717 61.420 62.100 0.062 0.000 1.012 168 T CB 1.508 70.439 68.868 0.105 0.000 1.298 168 T HN -0.001 nan 8.240 nan 0.000 0.502 169 N N 0.547 119.283 118.700 0.061 0.000 2.205 169 N HA 0.060 4.800 4.740 -0.000 0.000 0.201 169 N C -0.258 175.317 175.510 0.109 0.000 1.128 169 N CA -0.059 53.028 53.050 0.061 0.000 0.867 169 N CB 0.209 38.719 38.487 0.037 0.000 0.996 169 N HN 0.380 nan 8.380 nan 0.000 0.503 170 N N 1.490 120.272 118.700 0.138 0.000 3.178 170 N HA 0.115 4.855 4.740 -0.000 0.000 0.300 170 N C -0.631 175.148 175.510 0.450 0.000 1.242 170 N CA 0.223 53.416 53.050 0.238 0.000 1.192 170 N CB 0.406 38.948 38.487 0.093 0.000 1.463 170 N HN -0.073 nan 8.380 nan 0.000 0.539 171 V N -0.557 119.552 119.914 0.326 0.000 2.962 171 V HA 0.915 5.035 4.120 -0.000 0.000 0.313 171 V C -0.266 175.616 176.094 -0.354 0.000 1.099 171 V CA -1.215 61.113 62.300 0.046 0.000 0.971 171 V CB 2.050 33.880 31.823 0.011 0.000 1.028 171 V HN 0.340 nan 8.190 nan 0.000 0.430 172 A N 2.138 124.483 122.820 -0.791 0.000 2.486 172 A HA 0.929 5.249 4.320 -0.000 0.000 0.300 172 A C -1.486 175.742 177.584 -0.594 0.000 1.048 172 A CA -0.570 50.861 52.037 -1.011 0.000 0.696 172 A CB 2.102 19.732 19.000 -2.283 0.000 1.278 172 A HN 0.837 nan 8.150 nan 0.000 0.405 173 V N 0.964 120.712 119.914 -0.277 0.000 2.686 173 V HA 0.795 4.915 4.120 -0.000 0.000 0.306 173 V C -0.114 176.052 176.094 0.120 0.000 1.065 173 V CA -0.450 61.836 62.300 -0.022 0.000 0.894 173 V CB 1.937 33.744 31.823 -0.027 0.000 1.004 173 V HN 1.058 nan 8.190 nan 0.000 0.424 174 S N 4.968 120.788 115.700 0.200 0.000 2.538 174 S HA 0.826 5.296 4.470 -0.000 0.000 0.288 174 S C -1.207 173.449 174.600 0.092 0.000 1.108 174 S CA -0.475 57.820 58.200 0.159 0.000 0.971 174 S CB 1.106 64.407 63.200 0.168 0.000 1.041 174 S HN 0.569 nan 8.310 nan 0.000 0.483 175 I N 3.056 123.668 120.570 0.070 0.000 2.545 175 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 175 I C -1.236 174.912 176.117 0.052 0.000 1.040 175 I CA -0.680 60.654 61.300 0.057 0.000 1.068 175 I CB 2.258 40.292 38.000 0.058 0.000 1.251 175 I HN 0.612 nan 8.210 nan 0.000 0.424 176 D N 5.063 125.487 120.400 0.040 0.000 2.505 176 D HA 0.727 5.367 4.640 -0.000 0.000 0.250 176 D C -1.031 175.292 176.300 0.038 0.000 1.164 176 D CA -0.057 53.965 54.000 0.038 0.000 0.870 176 D CB 1.500 42.312 40.800 0.019 0.000 1.160 176 D HN 0.688 nan 8.370 nan 0.000 0.549 177 A N 2.402 125.260 122.820 0.064 0.000 2.527 177 A HA 0.747 5.067 4.320 -0.000 0.000 0.293 177 A C -1.446 176.190 177.584 0.088 0.000 1.117 177 A CA -0.667 51.396 52.037 0.043 0.000 0.723 177 A CB 1.797 20.787 19.000 -0.018 0.000 1.313 177 A HN 0.363 nan 8.150 nan 0.000 0.411 178 V N 2.213 122.139 119.914 0.019 0.000 2.409 178 V HA 0.362 4.482 4.120 -0.000 0.000 0.291 178 V C -0.704 175.345 176.094 -0.075 0.000 1.020 178 V CA -0.445 61.850 62.300 -0.008 0.000 0.848 178 V CB 1.289 33.046 31.823 -0.110 0.000 0.990 178 V HN 0.862 nan 8.190 nan 0.000 0.430 179 H N 5.199 124.186 119.070 -0.139 0.000 2.556 179 H HA 0.219 4.775 4.556 -0.000 0.000 0.310 179 H C -0.205 175.003 175.328 -0.201 0.000 1.057 179 H CA -0.236 55.772 56.048 -0.066 0.000 1.264 179 H CB 1.430 31.197 29.762 0.007 0.000 1.404 179 H HN 0.649 nan 8.280 nan 0.000 0.462 180 Y N 1.088 121.443 120.300 0.093 0.000 2.421 180 Y HA -0.193 4.357 4.550 -0.000 0.000 0.292 180 Y C 2.654 178.566 175.900 0.020 0.000 1.136 180 Y CA 0.858 58.987 58.100 0.049 0.000 1.255 180 Y CB -0.119 38.358 38.460 0.030 0.000 0.991 180 Y HN 0.687 nan 8.280 nan 0.000 0.552 181 C N -2.951 116.409 119.300 0.100 0.000 2.511 181 C HA 0.118 4.578 4.460 -0.000 0.000 0.277 181 C C 1.998 176.925 174.990 -0.105 0.000 1.451 181 C CA -0.080 58.879 59.018 -0.098 0.000 1.735 181 C CB -1.525 26.019 27.740 -0.326 0.000 1.704 181 C HN 0.273 nan 8.230 nan 0.000 0.571 182 V N 0.535 120.424 119.914 -0.042 0.000 3.048 182 V HA 0.045 4.165 4.120 -0.000 0.000 0.241 182 V C 2.745 178.797 176.094 -0.070 0.000 1.129 182 V CA 1.558 63.821 62.300 -0.060 0.000 1.128 182 V CB -0.324 31.462 31.823 -0.061 0.000 0.849 182 V HN 0.533 nan 8.190 nan 0.000 0.475 183 K N 0.926 121.261 120.400 -0.109 0.000 2.067 183 K HA 0.060 4.380 4.320 -0.000 0.000 0.203 183 K C 1.838 178.428 176.600 -0.017 0.000 1.048 183 K CA 1.316 57.532 56.287 -0.119 0.000 0.954 183 K CB -0.121 32.183 32.500 -0.326 0.000 0.737 183 K HN 0.374 nan 8.250 nan 0.000 0.444 184 A N 1.307 124.163 122.820 0.059 0.000 2.275 184 A HA 0.077 4.397 4.320 -0.000 0.000 0.212 184 A C 0.523 178.140 177.584 0.055 0.000 1.201 184 A CA -0.107 51.999 52.037 0.115 0.000 0.843 184 A CB -0.036 19.104 19.000 0.233 0.000 0.873 184 A HN 0.352 nan 8.150 nan 0.000 0.492 185 R N -2.865 117.643 120.500 0.013 0.000 2.774 185 R HA 0.446 4.786 4.340 -0.000 0.000 0.279 185 R C 0.373 176.655 176.300 -0.031 0.000 1.022 185 R CA 0.484 56.581 56.100 -0.006 0.000 0.855 185 R CB -0.432 29.864 30.300 -0.007 0.000 1.279 185 R HN 1.381 nan 8.270 nan 0.000 0.485 186 G N 1.713 110.499 108.800 -0.024 0.000 2.536 186 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.277 186 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.277 186 G C 0.697 175.586 174.900 -0.018 0.000 1.155 186 G CA 0.483 45.569 45.100 -0.025 0.000 0.960 186 G HN 0.790 nan 8.290 nan 0.000 0.544 187 I N 2.263 122.818 120.570 -0.025 0.000 2.676 187 I HA 0.185 4.355 4.170 -0.000 0.000 0.259 187 I C 1.610 177.715 176.117 -0.020 0.000 1.194 187 I CA 1.672 62.960 61.300 -0.021 0.000 1.473 187 I CB -0.380 37.604 38.000 -0.027 0.000 1.096 187 I HN 0.560 nan 8.210 nan 0.000 0.443 188 R N 1.477 121.963 120.500 -0.024 0.000 3.267 188 R HA -0.200 4.140 4.340 -0.000 0.000 0.254 188 R C -0.360 175.926 176.300 -0.022 0.000 0.993 188 R CA 0.712 56.801 56.100 -0.018 0.000 0.670 188 R CB -2.249 28.048 30.300 -0.005 0.000 1.125 188 R HN 0.454 nan 8.270 nan 0.000 0.434 189 D N -0.012 120.367 120.400 -0.035 0.000 2.316 189 D HA 0.272 4.912 4.640 -0.000 0.000 0.245 189 D C 0.747 177.020 176.300 -0.044 0.000 1.171 189 D CA 0.431 54.410 54.000 -0.035 0.000 0.856 189 D CB 1.097 41.873 40.800 -0.040 0.000 1.090 189 D HN 0.396 nan 8.370 nan 0.000 0.476 190 A N 2.842 125.644 122.820 -0.030 0.000 2.307 190 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 190 A C 1.407 178.974 177.584 -0.029 0.000 1.228 190 A CA 0.615 52.634 52.037 -0.031 0.000 0.857 190 A CB 0.001 18.995 19.000 -0.009 0.000 0.897 190 A HN 0.614 nan 8.150 nan 0.000 0.495 191 T N -3.431 111.105 114.554 -0.028 0.000 3.016 191 T HA 0.195 4.545 4.350 -0.000 0.000 0.271 191 T C 0.792 175.479 174.700 -0.021 0.000 0.968 191 T CA 0.538 62.627 62.100 -0.019 0.000 0.891 191 T CB -0.572 68.289 68.868 -0.011 0.000 1.149 191 T HN 0.461 nan 8.240 nan 0.000 0.524 192 S N 1.327 117.009 115.700 -0.030 0.000 2.584 192 S HA 0.799 5.269 4.470 -0.000 0.000 0.273 192 S C -0.032 174.557 174.600 -0.019 0.000 1.311 192 S CA -0.376 57.809 58.200 -0.025 0.000 1.034 192 S CB 1.253 64.433 63.200 -0.033 0.000 0.939 192 S HN 0.869 nan 8.310 nan 0.000 0.513 193 A N 1.811 124.630 122.820 -0.002 0.000 2.515 193 A HA 0.811 5.131 4.320 -0.000 0.000 0.296 193 A C -0.355 177.245 177.584 0.027 0.000 1.094 193 A CA -0.896 51.156 52.037 0.025 0.000 0.718 193 A CB 1.581 20.598 19.000 0.027 0.000 1.307 193 A HN 0.818 nan 8.150 nan 0.000 0.408 194 T N 1.429 116.021 114.554 0.063 0.000 2.841 194 T HA 0.658 5.008 4.350 -0.000 0.000 0.283 194 T C -0.594 174.146 174.700 0.066 0.000 1.000 194 T CA -0.189 61.940 62.100 0.049 0.000 0.977 194 T CB 1.522 70.415 68.868 0.041 0.000 0.979 194 T HN 0.607 nan 8.240 nan 0.000 0.446 195 T N 3.053 117.633 114.554 0.043 0.000 2.807 195 T HA 0.716 5.066 4.350 -0.000 0.000 0.279 195 T C -0.024 174.705 174.700 0.048 0.000 0.993 195 T CA -0.796 61.330 62.100 0.044 0.000 0.970 195 T CB 1.361 70.245 68.868 0.026 0.000 0.950 195 T HN 0.778 nan 8.240 nan 0.000 0.441 196 T N -0.440 114.149 114.554 0.058 0.000 2.907 196 T HA 0.876 5.226 4.350 -0.000 0.000 0.292 196 T C -0.495 174.245 174.700 0.066 0.000 1.043 196 T CA -0.945 61.190 62.100 0.058 0.000 1.003 196 T CB 1.915 70.820 68.868 0.062 0.000 1.084 196 T HN 0.678 nan 8.240 nan 0.000 0.483 197 T N -1.437 113.157 114.554 0.068 0.000 2.923 197 T HA 0.705 5.055 4.350 -0.000 0.000 0.311 197 T C -1.018 173.715 174.700 0.055 0.000 1.183 197 T CA -0.825 61.328 62.100 0.088 0.000 1.020 197 T CB 1.668 70.619 68.868 0.139 0.000 1.165 197 T HN 0.625 nan 8.240 nan 0.000 0.482 198 S N 2.115 117.830 115.700 0.025 0.000 2.707 198 S HA 0.588 5.058 4.470 -0.000 0.000 0.303 198 S C -0.684 173.880 174.600 -0.060 0.000 1.132 198 S CA -0.841 57.353 58.200 -0.010 0.000 1.046 198 S CB 0.483 63.668 63.200 -0.025 0.000 1.004 198 S HN 0.687 nan 8.310 nan 0.000 0.483 199 L N 2.698 123.903 121.223 -0.029 0.000 2.305 199 L HA 0.778 5.118 4.340 -0.000 0.000 0.284 199 L C 0.630 177.514 176.870 0.023 0.000 1.013 199 L CA -0.760 54.058 54.840 -0.038 0.000 0.819 199 L CB 1.554 43.637 42.059 0.040 0.000 1.227 199 L HN 0.713 nan 8.230 nan 0.000 0.417 200 G N 0.734 109.565 108.800 0.053 0.000 2.441 200 G HA2 0.583 4.543 3.960 -0.000 0.000 0.334 200 G HA3 0.583 4.543 3.960 -0.000 0.000 0.334 200 G C 0.411 175.390 174.900 0.131 0.000 1.161 200 G CA 0.086 45.234 45.100 0.080 0.000 0.935 200 G HN 0.894 nan 8.290 nan 0.000 0.488 201 G N 0.059 108.898 108.800 0.065 0.000 2.684 201 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.332 201 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.332 201 G C 1.479 176.374 174.900 -0.009 0.000 1.306 201 G CA 0.723 45.840 45.100 0.028 0.000 1.002 201 G HN 1.006 nan 8.290 nan 0.000 0.545 202 L N -0.658 120.508 121.223 -0.095 0.000 2.089 202 L HA -0.131 4.209 4.340 -0.000 0.000 0.213 202 L C 2.947 179.694 176.870 -0.205 0.000 1.079 202 L CA 2.138 56.860 54.840 -0.197 0.000 0.758 202 L CB -0.571 41.289 42.059 -0.332 0.000 0.891 202 L HN 0.432 nan 8.230 nan 0.000 0.433 203 F N 0.012 119.929 119.950 -0.055 0.000 2.333 203 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 203 F C 2.544 178.315 175.800 -0.047 0.000 1.083 203 F CA 1.425 59.383 58.000 -0.071 0.000 1.395 203 F CB -0.343 38.554 39.000 -0.171 0.000 1.056 203 F HN 0.044 nan 8.300 nan 0.000 0.529 204 K N -0.274 120.190 120.400 0.105 0.000 2.240 204 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 204 K C 2.312 178.919 176.600 0.011 0.000 1.053 204 K CA 0.965 57.286 56.287 0.057 0.000 0.973 204 K CB -0.017 32.511 32.500 0.048 0.000 0.924 204 K HN 0.183 nan 8.250 nan 0.000 0.477 205 S N -0.309 115.384 115.700 -0.011 0.000 2.388 205 S HA 0.004 4.474 4.470 -0.000 0.000 0.223 205 S C 1.098 175.670 174.600 -0.047 0.000 1.034 205 S CA 0.198 58.381 58.200 -0.027 0.000 0.963 205 S CB -0.048 63.136 63.200 -0.028 0.000 0.827 205 S HN 0.119 nan 8.310 nan 0.000 0.481 206 S N 1.384 117.043 115.700 -0.067 0.000 2.422 206 S HA 0.281 4.751 4.470 -0.000 0.000 0.283 206 S C 0.929 175.475 174.600 -0.089 0.000 1.163 206 S CA -0.554 57.599 58.200 -0.079 0.000 1.054 206 S CB 0.962 64.101 63.200 -0.101 0.000 0.967 206 S HN 0.381 nan 8.310 nan 0.000 0.499 207 Q N 4.875 124.617 119.800 -0.097 0.000 2.077 207 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 207 Q C 1.813 177.729 176.000 -0.139 0.000 0.989 207 Q CA 2.578 58.284 55.803 -0.163 0.000 0.853 207 Q CB -0.650 28.019 28.738 -0.115 0.000 0.907 207 Q HN 0.919 nan 8.270 nan 0.000 0.418 208 N N -1.391 117.274 118.700 -0.058 0.000 2.043 208 N HA -0.147 4.593 4.740 -0.000 0.000 0.193 208 N C 1.474 176.992 175.510 0.013 0.000 1.037 208 N CA 2.520 55.565 53.050 -0.007 0.000 0.851 208 N CB -0.615 37.864 38.487 -0.014 0.000 1.027 208 N HN 0.261 nan 8.380 nan 0.000 0.422 209 T N 0.267 114.799 114.554 -0.036 0.000 2.737 209 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 209 T C 1.831 176.600 174.700 0.116 0.000 1.038 209 T CA 1.088 63.162 62.100 -0.044 0.000 1.144 209 T CB -0.348 68.369 68.868 -0.251 0.000 0.866 209 T HN 0.290 nan 8.240 nan 0.000 0.434 210 R N 0.292 120.843 120.500 0.086 0.000 2.112 210 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 210 R C 2.212 178.693 176.300 0.301 0.000 1.137 210 R CA 2.062 58.279 56.100 0.195 0.000 0.944 210 R CB -0.418 29.881 30.300 -0.001 0.000 0.857 210 R HN 0.630 nan 8.270 nan 0.000 0.435 211 H N -0.821 118.343 119.070 0.156 0.000 2.428 211 H HA -0.029 4.527 4.556 -0.000 0.000 0.296 211 H C 1.966 177.372 175.328 0.129 0.000 1.062 211 H CA 0.970 57.091 56.048 0.123 0.000 1.350 211 H CB 0.213 30.018 29.762 0.071 0.000 1.403 211 H HN 0.433 nan 8.280 nan 0.000 0.533 212 E N 0.313 120.676 120.200 0.271 0.000 2.118 212 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 212 E C 1.604 178.359 176.600 0.258 0.000 0.992 212 E CA 1.034 57.563 56.400 0.215 0.000 0.804 212 E CB -0.028 29.782 29.700 0.184 0.000 0.741 212 E HN 0.397 nan 8.360 nan 0.000 0.458 213 F N 0.947 121.027 119.950 0.216 0.000 2.149 213 F HA -0.053 4.474 4.527 -0.000 0.000 0.294 213 F C 1.802 177.668 175.800 0.110 0.000 1.095 213 F CA 1.018 59.132 58.000 0.191 0.000 1.276 213 F CB -0.128 39.023 39.000 0.251 0.000 1.023 213 F HN -0.115 nan 8.300 nan 0.000 0.480 214 L N 0.241 121.455 121.223 -0.014 0.000 2.131 214 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 214 L C 2.714 179.471 176.870 -0.188 0.000 1.092 214 L CA 1.378 56.124 54.840 -0.156 0.000 0.759 214 L CB -0.770 41.358 42.059 0.115 0.000 0.903 214 L HN 0.129 nan 8.230 nan 0.000 0.435 215 R N 0.704 121.155 120.500 -0.082 0.000 2.115 215 R HA -0.110 4.230 4.340 -0.000 0.000 0.230 215 R C 1.836 178.059 176.300 -0.129 0.000 1.111 215 R CA 1.304 57.354 56.100 -0.084 0.000 0.976 215 R CB -0.084 30.209 30.300 -0.012 0.000 0.870 215 R HN 0.332 nan 8.270 nan 0.000 0.445 216 A N 0.631 123.365 122.820 -0.142 0.000 2.302 216 A HA 0.227 4.547 4.320 -0.000 0.000 0.219 216 A C 0.186 177.568 177.584 -0.336 0.000 1.243 216 A CA -0.161 51.819 52.037 -0.095 0.000 0.856 216 A CB 0.277 19.312 19.000 0.058 0.000 0.893 216 A HN 0.073 nan 8.150 nan 0.000 0.491 217 V N -0.658 118.964 119.914 -0.487 0.000 2.850 217 V HA 0.629 4.749 4.120 -0.000 0.000 0.315 217 V C 0.631 176.437 176.094 -0.481 0.000 1.064 217 V CA -0.686 61.312 62.300 -0.504 0.000 0.979 217 V CB 1.385 32.908 31.823 -0.500 0.000 1.039 217 V HN 0.662 nan 8.190 nan 0.000 0.452 218 R N 2.412 122.705 120.500 -0.345 0.000 3.056 218 R HA -0.143 4.197 4.340 -0.000 0.000 0.264 218 R C -0.741 175.428 176.300 -0.218 0.000 1.005 218 R CA 0.294 56.270 56.100 -0.208 0.000 0.665 218 R CB -2.558 27.650 30.300 -0.154 0.000 1.296 218 R HN 0.851 nan 8.270 nan 0.000 0.404 219 H N 2.316 121.384 119.070 -0.003 0.000 2.726 219 H HA 0.103 4.659 4.556 -0.000 0.000 0.244 219 H C 0.091 175.451 175.328 0.053 0.000 1.669 219 H CA -0.385 55.675 56.048 0.021 0.000 1.293 219 H CB 0.105 29.867 29.762 0.001 0.000 1.640 219 H HN 0.270 nan 8.280 nan 0.000 0.553 220 H N 4.478 123.590 119.070 0.069 0.000 3.325 220 H HA -0.071 4.485 4.556 0.000 0.000 0.242 220 H C -0.146 175.212 175.328 0.050 0.000 1.117 220 H CA 0.226 56.300 56.048 0.044 0.000 1.470 220 H CB -0.576 29.198 29.762 0.020 0.000 1.573 220 H HN 0.665 nan 8.280 nan 0.000 0.501 221 N N 0.000 118.737 118.700 0.061 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.099 53.050 0.081 0.000 0.885 221 N CB 0.000 38.558 38.487 0.119 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667