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 1iol_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LEVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT AFMEKVLGSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA HSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.611 177.584 0.046 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.018 19.000 0.031 0.000 0.831 2 R N -5.646 114.866 120.500 0.020 0.000 3.969 2 R HA -0.312 nan 4.340 nan 0.000 0.424 2 R C -0.088 176.226 176.300 0.024 0.000 0.241 2 R CA 0.578 56.674 56.100 -0.008 0.000 1.349 2 R CB -0.733 29.551 30.300 -0.028 0.000 1.085 2 R HN -0.101 8.178 8.270 0.015 0.000 0.523 3 T N 3.073 117.631 114.554 0.007 0.000 2.743 3 T HA 0.103 nan 4.350 nan 0.000 0.290 3 T C 0.239 175.046 174.700 0.178 0.000 0.908 3 T CA 1.500 63.656 62.100 0.094 0.000 1.092 3 T CB -0.465 68.478 68.868 0.125 0.000 0.882 3 T HN -0.108 8.085 8.240 -0.079 0.000 0.531 4 V N 9.566 129.573 119.914 0.155 0.000 2.508 4 V HA 0.381 nan 4.120 nan 0.000 0.281 4 V C -1.138 175.057 176.094 0.169 0.000 1.041 4 V CA 0.543 62.956 62.300 0.189 0.000 1.016 4 V CB -0.243 31.697 31.823 0.196 0.000 0.984 4 V HN 0.352 8.892 8.190 0.126 -0.275 0.478 5 V N 7.057 127.073 119.914 0.171 0.000 2.656 5 V HA 0.829 nan 4.120 nan 0.000 0.307 5 V C -1.964 174.183 176.094 0.088 0.000 1.051 5 V CA -1.538 60.812 62.300 0.083 0.000 0.893 5 V CB 2.619 34.453 31.823 0.018 0.000 0.999 5 V HN 0.511 8.822 8.190 0.201 0.000 0.426 6 L N 5.888 127.102 121.223 -0.015 0.000 2.381 6 L HA 0.943 nan 4.340 nan 0.000 0.274 6 L C -2.315 174.493 176.870 -0.103 0.000 0.988 6 L CA -1.233 53.581 54.840 -0.044 0.000 0.824 6 L CB 3.392 45.334 42.059 -0.194 0.000 1.263 6 L HN 0.667 8.859 8.230 -0.065 0.000 0.410 7 I N 4.482 125.007 120.570 -0.076 0.000 2.569 7 I HA 0.694 nan 4.170 nan 0.000 0.296 7 I C -1.318 174.753 176.117 -0.076 0.000 1.028 7 I CA -1.768 59.473 61.300 -0.098 0.000 1.082 7 I CB 3.729 41.652 38.000 -0.128 0.000 1.264 7 I HN 0.755 8.944 8.210 -0.034 0.000 0.429 8 T N 2.399 116.912 114.554 -0.067 0.000 2.859 8 T HA 0.421 nan 4.350 nan 0.000 0.281 8 T C 0.247 174.926 174.700 -0.034 0.000 1.005 8 T CA -2.308 59.770 62.100 -0.038 0.000 1.025 8 T CB 1.423 70.280 68.868 -0.019 0.000 0.977 8 T HN 0.120 8.317 8.240 -0.071 0.000 0.458 9 G N 2.383 111.170 108.800 -0.021 0.000 2.326 9 G HA2 -0.322 nan 3.960 nan 0.000 0.286 9 G HA3 -0.322 nan 3.960 nan 0.000 0.286 9 G C 0.278 175.155 174.900 -0.039 0.000 1.096 9 G CA 0.347 45.438 45.100 -0.015 0.000 1.003 9 G HN 0.201 8.482 8.290 -0.015 0.000 0.503 10 C N -2.141 117.122 119.300 -0.063 0.000 2.396 10 C HA 0.086 nan 4.460 nan 0.000 0.334 10 C C 0.399 175.325 174.990 -0.106 0.000 1.313 10 C CA 0.108 59.065 59.018 -0.101 0.000 1.719 10 C CB -1.757 25.899 27.740 -0.140 0.000 1.893 10 C HN -0.007 8.189 8.230 -0.056 0.000 0.589 11 S N -1.080 114.582 115.700 -0.064 0.000 2.593 11 S HA -0.039 nan 4.470 nan 0.000 0.217 11 S C -0.524 174.044 174.600 -0.053 0.000 0.966 11 S CA 0.503 58.666 58.200 -0.061 0.000 0.914 11 S CB 0.219 63.402 63.200 -0.028 0.000 0.776 11 S HN 0.083 8.304 8.310 -0.039 0.066 0.523 12 S N -0.733 114.944 115.700 -0.037 0.000 2.653 12 S HA 0.098 nan 4.470 nan 0.000 0.264 12 S C -0.234 174.399 174.600 0.056 0.000 1.070 12 S CA 0.277 58.477 58.200 -0.000 0.000 0.885 12 S CB 0.797 64.020 63.200 0.038 0.000 1.157 12 S HN -0.913 7.317 8.310 -0.038 0.058 0.479 13 G N -0.273 108.613 108.800 0.143 0.000 2.601 13 G HA2 -0.313 nan 3.960 nan 0.000 0.252 13 G HA3 -0.313 nan 3.960 nan 0.000 0.252 13 G C 0.496 175.521 174.900 0.209 0.000 1.294 13 G CA 0.341 45.544 45.100 0.172 0.000 0.912 13 G HN 0.283 8.670 8.290 0.162 0.000 0.574 14 I N -0.765 119.866 120.570 0.100 0.000 2.614 14 I HA -0.145 nan 4.170 nan 0.000 0.258 14 I C 1.085 177.151 176.117 -0.085 0.000 1.189 14 I CA 2.018 63.331 61.300 0.021 0.000 1.462 14 I CB -0.429 37.556 38.000 -0.024 0.000 1.092 14 I HN 0.371 8.634 8.210 0.088 0.000 0.442 15 G N 0.441 109.192 108.800 -0.082 0.000 2.480 15 G HA2 -0.406 nan 3.960 nan 0.000 0.216 15 G HA3 -0.406 nan 3.960 nan 0.000 0.216 15 G C 0.602 175.417 174.900 -0.143 0.000 1.200 15 G CA 2.072 47.087 45.100 -0.141 0.000 0.782 15 G HN -0.180 8.068 8.290 -0.026 0.026 0.554 16 L N 1.324 122.477 121.223 -0.117 0.000 2.012 16 L HA -0.448 nan 4.340 nan 0.000 0.210 16 L C 1.605 178.347 176.870 -0.214 0.000 1.073 16 L CA 2.934 57.658 54.840 -0.193 0.000 0.748 16 L CB -0.020 41.901 42.059 -0.229 0.000 0.891 16 L HN -0.789 7.397 8.230 -0.073 0.000 0.431 17 H N -1.935 117.062 119.070 -0.122 0.000 2.421 17 H HA -0.274 nan 4.556 nan 0.000 0.298 17 H C 2.861 178.099 175.328 -0.150 0.000 1.087 17 H CA 3.810 59.792 56.048 -0.110 0.000 1.330 17 H CB 0.145 29.863 29.762 -0.073 0.000 1.388 17 H HN -0.569 7.724 8.280 0.022 0.000 0.526 18 L N -0.569 120.591 121.223 -0.105 0.000 2.072 18 L HA -0.207 nan 4.340 nan 0.000 0.205 18 L C 1.471 178.214 176.870 -0.210 0.000 1.079 18 L CA 2.354 57.062 54.840 -0.220 0.000 0.752 18 L CB -0.774 41.030 42.059 -0.425 0.000 0.906 18 L HN 0.309 8.248 8.230 -0.116 0.221 0.436 19 A N -0.370 122.328 122.820 -0.203 0.000 1.858 19 A HA -0.352 nan 4.320 nan 0.000 0.216 19 A C 1.932 179.412 177.584 -0.173 0.000 1.190 19 A CA 3.652 55.571 52.037 -0.197 0.000 0.617 19 A CB -0.678 18.195 19.000 -0.211 0.000 0.827 19 A HN 0.082 8.113 8.150 -0.200 0.000 0.443 20 V N -4.161 115.655 119.914 -0.165 0.000 2.490 20 V HA -0.363 nan 4.120 nan 0.000 0.250 20 V C 1.804 177.850 176.094 -0.081 0.000 1.061 20 V CA 3.216 65.441 62.300 -0.125 0.000 1.064 20 V CB -1.196 30.549 31.823 -0.130 0.000 0.670 20 V HN -0.224 7.858 8.190 -0.181 0.000 0.461 21 R N 0.694 121.144 120.500 -0.082 0.000 2.096 21 R HA -0.266 nan 4.340 nan 0.000 0.235 21 R C 1.659 177.911 176.300 -0.079 0.000 1.127 21 R CA 1.995 58.059 56.100 -0.060 0.000 0.968 21 R CB -0.650 29.614 30.300 -0.060 0.000 0.861 21 R HN -0.532 7.668 8.270 -0.095 0.013 0.440 22 L N -2.747 118.385 121.223 -0.152 0.000 2.023 22 L HA -0.122 nan 4.340 nan 0.000 0.205 22 L C 2.338 179.200 176.870 -0.012 0.000 1.073 22 L CA 2.416 57.122 54.840 -0.224 0.000 0.745 22 L CB -0.267 41.547 42.059 -0.408 0.000 0.900 22 L HN -0.359 7.674 8.230 -0.170 0.095 0.435 23 A N -1.798 121.004 122.820 -0.030 0.000 1.978 23 A HA -0.266 nan 4.320 nan 0.000 0.220 23 A C 2.191 179.800 177.584 0.043 0.000 1.170 23 A CA 3.259 55.306 52.037 0.017 0.000 0.636 23 A CB -0.623 18.354 19.000 -0.039 0.000 0.810 23 A HN 0.460 8.557 8.150 -0.089 0.000 0.448 24 S N -2.969 112.747 115.700 0.027 0.000 2.575 24 S HA 0.030 nan 4.470 nan 0.000 0.215 24 S C -0.396 174.237 174.600 0.055 0.000 0.966 24 S CA -0.399 57.822 58.200 0.034 0.000 0.911 24 S CB 0.365 63.574 63.200 0.015 0.000 0.780 24 S HN -0.355 7.930 8.310 0.001 0.026 0.514 25 D N 4.996 125.454 120.400 0.096 0.000 2.533 25 D HA 0.075 nan 4.640 nan 0.000 0.236 25 D C -0.619 175.731 176.300 0.084 0.000 1.137 25 D CA -0.032 54.042 54.000 0.124 0.000 0.867 25 D CB 1.001 41.964 40.800 0.272 0.000 1.170 25 D HN -0.606 7.654 8.370 0.115 0.179 0.474 26 P HA -0.197 nan 4.420 nan 0.000 0.217 26 P C -0.302 177.008 177.300 0.018 0.000 1.151 26 P CA 2.196 65.316 63.100 0.033 0.000 0.849 26 P CB 0.083 31.800 31.700 0.028 0.000 0.787 27 S N -3.990 111.717 115.700 0.012 0.000 2.515 27 S HA -0.198 nan 4.470 nan 0.000 0.231 27 S C 0.499 175.069 174.600 -0.051 0.000 0.987 27 S CA 0.631 58.812 58.200 -0.031 0.000 0.936 27 S CB 0.421 63.581 63.200 -0.067 0.000 0.766 27 S HN -0.651 7.843 8.310 0.033 -0.164 0.528 28 Q N -1.374 118.415 119.800 -0.018 0.000 2.457 28 Q HA -0.322 nan 4.340 nan 0.000 0.283 28 Q C -0.267 175.684 176.000 -0.081 0.000 1.234 28 Q CA 1.124 56.918 55.803 -0.015 0.000 0.877 28 Q CB -1.377 27.356 28.738 -0.008 0.000 1.250 28 Q HN 0.057 8.165 8.270 0.021 0.174 0.481 29 S N -3.681 111.887 115.700 -0.220 0.000 2.556 29 S HA 0.022 nan 4.470 nan 0.000 0.216 29 S C -1.046 173.264 174.600 -0.484 0.000 0.970 29 S CA 0.831 58.794 58.200 -0.394 0.000 0.912 29 S CB 0.685 63.560 63.200 -0.541 0.000 0.790 29 S HN -0.540 7.612 8.310 -0.233 0.018 0.504 30 F N -0.094 119.852 119.950 -0.006 0.000 2.507 30 F HA 0.476 nan 4.527 nan 0.000 0.325 30 F C -1.379 174.407 175.800 -0.023 0.000 1.116 30 F CA -1.490 56.505 58.000 -0.009 0.000 0.930 30 F CB 3.103 42.094 39.000 -0.015 0.000 1.146 30 F HN -0.776 7.488 8.300 0.027 0.052 0.447 31 K N 3.824 124.322 120.400 0.164 0.000 2.213 31 K HA 0.380 nan 4.320 nan 0.000 0.270 31 K C -1.916 174.687 176.600 0.006 0.000 1.002 31 K CA -1.859 54.451 56.287 0.039 0.000 0.868 31 K CB 1.034 33.555 32.500 0.034 0.000 1.093 31 K HN 0.421 8.790 8.250 0.198 0.000 0.454 32 V N 7.471 127.319 119.914 -0.110 0.000 2.417 32 V HA 0.561 nan 4.120 nan 0.000 0.291 32 V C -1.452 174.481 176.094 -0.269 0.000 1.024 32 V CA -1.035 61.191 62.300 -0.124 0.000 0.861 32 V CB 2.079 33.838 31.823 -0.107 0.000 0.985 32 V HN 0.511 8.511 8.190 -0.130 0.112 0.436 33 Y N 5.883 126.161 120.300 -0.038 0.000 2.587 33 Y HA 0.316 nan 4.550 nan 0.000 0.328 33 Y C -1.703 174.152 175.900 -0.076 0.000 0.980 33 Y CA -2.073 56.005 58.100 -0.037 0.000 1.272 33 Y CB 0.477 38.927 38.460 -0.017 0.000 1.094 33 Y HN 0.733 9.099 8.280 0.142 0.000 0.503 34 A N 5.650 128.464 122.820 -0.010 0.000 2.269 34 A HA 0.687 nan 4.320 nan 0.000 0.302 34 A C -1.387 176.178 177.584 -0.031 0.000 1.266 34 A CA -1.119 50.873 52.037 -0.074 0.000 0.894 34 A CB 0.513 19.400 19.000 -0.189 0.000 1.147 34 A HN 0.753 8.866 8.150 -0.062 0.000 0.537 35 T N 1.839 116.385 114.554 -0.015 0.000 2.907 35 T HA 0.871 nan 4.350 nan 0.000 0.284 35 T C -1.531 173.161 174.700 -0.013 0.000 1.004 35 T CA -2.324 59.780 62.100 0.007 0.000 1.063 35 T CB 1.375 70.257 68.868 0.024 0.000 0.992 35 T HN 0.433 8.656 8.240 -0.028 0.000 0.483 36 L N 1.057 122.282 121.223 0.003 0.000 2.388 36 L HA 0.458 nan 4.340 nan 0.000 0.264 36 L C 0.415 177.296 176.870 0.018 0.000 0.998 36 L CA -0.861 53.978 54.840 -0.000 0.000 0.817 36 L CB 2.407 44.461 42.059 -0.008 0.000 1.338 36 L HN 0.742 8.984 8.230 0.020 0.000 0.414 37 R N 1.573 122.085 120.500 0.020 0.000 2.075 37 R HA -0.213 nan 4.340 nan 0.000 0.232 37 R C -0.637 175.680 176.300 0.029 0.000 1.126 37 R CA 2.719 58.835 56.100 0.027 0.000 0.963 37 R CB 0.419 30.737 30.300 0.029 0.000 0.858 37 R HN 0.534 8.813 8.270 0.015 0.000 0.435 38 D N -1.571 118.845 120.400 0.027 0.000 2.481 38 D HA 0.245 nan 4.640 nan 0.000 0.246 38 D C -0.336 175.983 176.300 0.032 0.000 1.109 38 D CA -0.956 53.061 54.000 0.029 0.000 0.845 38 D CB 1.578 42.394 40.800 0.026 0.000 1.160 38 D HN -0.094 8.290 8.370 0.022 0.000 0.534 39 L N 2.918 124.166 121.223 0.042 0.000 2.265 39 L HA -0.343 nan 4.340 nan 0.000 0.215 39 L C 0.916 177.823 176.870 0.061 0.000 1.117 39 L CA 2.952 57.827 54.840 0.059 0.000 0.782 39 L CB -0.058 42.044 42.059 0.071 0.000 0.914 39 L HN 0.529 8.784 8.230 0.042 0.000 0.441 40 K N -3.011 117.416 120.400 0.045 0.000 2.574 40 K HA -0.129 nan 4.320 nan 0.000 0.193 40 K C 0.426 177.047 176.600 0.034 0.000 1.035 40 K CA 1.727 58.038 56.287 0.040 0.000 0.982 40 K CB -1.078 31.439 32.500 0.028 0.000 0.795 40 K HN 0.030 8.271 8.250 0.038 0.033 0.491 41 T N -5.711 108.860 114.554 0.029 0.000 3.129 41 T HA 0.335 nan 4.350 nan 0.000 0.267 41 T C 0.800 175.504 174.700 0.007 0.000 1.018 41 T CA -0.562 61.545 62.100 0.011 0.000 0.903 41 T CB 0.063 68.930 68.868 -0.002 0.000 1.067 41 T HN -0.483 7.686 8.240 0.032 0.090 0.549 42 Q N 1.034 120.860 119.800 0.045 0.000 2.488 42 Q HA -0.133 nan 4.340 nan 0.000 0.211 42 Q C 1.492 177.554 176.000 0.104 0.000 0.967 42 Q CA 2.015 57.842 55.803 0.041 0.000 0.926 42 Q CB -0.486 28.348 28.738 0.160 0.000 0.992 42 Q HN 0.009 8.153 8.270 0.069 0.168 0.506 43 G N 0.763 109.635 108.800 0.120 0.000 2.514 43 G HA2 -0.409 nan 3.960 nan 0.000 0.217 43 G HA3 -0.409 nan 3.960 nan 0.000 0.217 43 G C 0.932 175.878 174.900 0.076 0.000 1.198 43 G CA 1.698 46.879 45.100 0.134 0.000 0.780 43 G HN 0.357 8.640 8.290 0.085 0.058 0.565 44 R N 1.274 121.772 120.500 -0.004 0.000 2.103 44 R HA -0.347 nan 4.340 nan 0.000 0.242 44 R C 2.157 178.396 176.300 -0.102 0.000 1.142 44 R CA 2.761 58.830 56.100 -0.051 0.000 0.960 44 R CB -0.464 29.788 30.300 -0.079 0.000 0.858 44 R HN -0.255 8.010 8.270 -0.008 0.000 0.439 45 L N -0.867 120.248 121.223 -0.180 0.000 1.989 45 L HA -0.340 nan 4.340 nan 0.000 0.211 45 L C 1.558 178.244 176.870 -0.307 0.000 1.071 45 L CA 3.244 57.886 54.840 -0.329 0.000 0.749 45 L CB -0.482 41.272 42.059 -0.508 0.000 0.890 45 L HN -0.402 7.722 8.230 -0.160 0.009 0.431 46 W N -2.950 118.319 121.300 -0.052 0.000 2.358 46 W HA -0.489 nan 4.660 nan 0.000 0.303 46 W C 2.289 178.782 176.519 -0.042 0.000 1.208 46 W CA 3.072 60.391 57.345 -0.043 0.000 1.274 46 W CB -0.163 29.277 29.460 -0.034 0.000 1.138 46 W HN -0.342 7.736 8.180 -0.170 0.000 0.515 47 E N -0.477 119.825 120.200 0.169 0.000 2.106 47 E HA -0.408 nan 4.350 nan 0.000 0.192 47 E C 2.347 178.968 176.600 0.035 0.000 0.984 47 E CA 3.094 59.545 56.400 0.085 0.000 0.806 47 E CB -0.226 29.501 29.700 0.045 0.000 0.750 47 E HN 0.089 8.541 8.360 0.154 0.000 0.458 48 A N -1.144 121.666 122.820 -0.017 0.000 1.929 48 A HA -0.167 nan 4.320 nan 0.000 0.216 48 A C 1.942 179.506 177.584 -0.033 0.000 1.176 48 A CA 2.698 54.701 52.037 -0.057 0.000 0.628 48 A CB -0.845 18.069 19.000 -0.143 0.000 0.816 48 A HN 0.044 8.172 8.150 -0.037 0.000 0.444 49 A N -1.266 121.545 122.820 -0.015 0.000 1.898 49 A HA -0.264 nan 4.320 nan 0.000 0.216 49 A C 1.776 179.402 177.584 0.071 0.000 1.181 49 A CA 2.918 54.968 52.037 0.022 0.000 0.620 49 A CB -0.636 18.404 19.000 0.067 0.000 0.819 49 A HN 0.201 8.239 8.150 -0.021 0.100 0.442 50 R N -0.898 119.661 120.500 0.098 0.000 2.115 50 R HA -0.229 nan 4.340 nan 0.000 0.230 50 R C 2.644 178.968 176.300 0.041 0.000 1.111 50 R CA 2.250 58.394 56.100 0.075 0.000 0.976 50 R CB -0.290 30.055 30.300 0.075 0.000 0.870 50 R HN 0.104 8.447 8.270 0.123 0.000 0.445 51 A N 0.202 123.040 122.820 0.030 0.000 1.972 51 A HA -0.135 nan 4.320 nan 0.000 0.219 51 A C 1.010 178.604 177.584 0.015 0.000 1.169 51 A CA 2.554 54.602 52.037 0.017 0.000 0.635 51 A CB -0.459 18.547 19.000 0.009 0.000 0.810 51 A HN -0.309 7.759 8.150 0.031 0.101 0.446 52 L N -3.725 117.506 121.223 0.015 0.000 2.700 52 L HA 0.140 nan 4.340 nan 0.000 0.234 52 L C -0.689 176.193 176.870 0.020 0.000 1.156 52 L CA -0.986 53.862 54.840 0.014 0.000 0.946 52 L CB 0.175 42.237 42.059 0.006 0.000 1.216 52 L HN -0.433 7.694 8.230 0.014 0.112 0.493 53 A N -2.010 120.826 122.820 0.026 0.000 2.203 53 A HA -0.384 nan 4.320 nan 0.000 0.279 53 A C -0.258 177.345 177.584 0.033 0.000 1.396 53 A CA 0.530 52.585 52.037 0.029 0.000 0.747 53 A CB -1.661 17.352 19.000 0.021 0.000 1.151 53 A HN -0.412 7.538 8.150 0.027 0.216 0.345 54 C N 2.079 121.405 119.300 0.043 0.000 2.576 54 C HA 0.150 nan 4.460 nan 0.000 0.401 54 C C -0.884 174.136 174.990 0.050 0.000 1.314 54 C CA -1.140 57.905 59.018 0.044 0.000 1.855 54 C CB -0.733 27.036 27.740 0.047 0.000 2.537 54 C HN -0.177 8.085 8.230 0.053 0.000 0.578 55 P HA 0.002 nan 4.420 nan 0.000 0.265 55 P C -2.480 174.843 177.300 0.038 0.000 1.187 55 P CA -0.760 62.358 63.100 0.031 0.000 0.766 55 P CB -0.371 31.343 31.700 0.023 0.000 0.820 56 P HA -0.190 nan 4.420 nan 0.000 0.267 56 P C -0.047 177.268 177.300 0.025 0.000 1.205 56 P CA 0.796 63.913 63.100 0.029 0.000 0.765 56 P CB -0.064 31.641 31.700 0.008 0.000 0.828 57 G N 3.794 112.614 108.800 0.033 0.000 2.157 57 G HA2 -0.353 nan 3.960 nan 0.000 0.239 57 G HA3 -0.353 nan 3.960 nan 0.000 0.239 57 G C 0.281 175.177 174.900 -0.006 0.000 0.982 57 G CA 0.425 45.533 45.100 0.013 0.000 0.650 57 G HN 0.619 8.943 8.290 0.056 0.000 0.527 58 S N -1.154 114.552 115.700 0.009 0.000 2.511 58 S HA 0.020 nan 4.470 nan 0.000 0.214 58 S C -1.021 173.551 174.600 -0.047 0.000 0.997 58 S CA 0.761 58.956 58.200 -0.008 0.000 0.908 58 S CB 1.242 64.454 63.200 0.020 0.000 0.803 58 S HN -0.481 7.804 8.310 0.034 0.045 0.504 59 L N 0.953 122.160 121.223 -0.028 0.000 2.438 59 L HA 0.445 nan 4.340 nan 0.000 0.270 59 L C -2.507 174.358 176.870 -0.008 0.000 0.972 59 L CA 0.218 55.010 54.840 -0.080 0.000 0.831 59 L CB 3.078 45.076 42.059 -0.102 0.000 1.273 59 L HN -0.652 7.550 8.230 0.032 0.047 0.405 60 E N 4.266 124.386 120.200 -0.134 0.000 2.272 60 E HA 0.442 nan 4.350 nan 0.000 0.269 60 E C -1.879 174.730 176.600 0.015 0.000 0.877 60 E CA -2.100 54.293 56.400 -0.011 0.000 0.755 60 E CB 4.568 34.168 29.700 -0.167 0.000 1.192 60 E HN 0.874 9.087 8.360 -0.245 0.000 0.422 61 T N -1.611 113.029 114.554 0.144 0.000 2.794 61 T HA 0.683 nan 4.350 nan 0.000 0.280 61 T C -0.836 173.954 174.700 0.149 0.000 0.987 61 T CA -2.100 60.057 62.100 0.095 0.000 0.993 61 T CB 0.452 69.380 68.868 0.099 0.000 0.939 61 T HN 0.291 8.705 8.240 0.290 0.000 0.449 62 L N 2.165 123.461 121.223 0.121 0.000 2.381 62 L HA 0.478 nan 4.340 nan 0.000 0.268 62 L C -1.041 175.876 176.870 0.078 0.000 0.997 62 L CA -1.581 53.330 54.840 0.119 0.000 0.818 62 L CB 3.995 46.135 42.059 0.135 0.000 1.310 62 L HN 0.518 8.800 8.230 0.086 0.000 0.416 63 Q N 2.577 122.420 119.800 0.071 0.000 2.294 63 Q HA 0.393 nan 4.340 nan 0.000 0.257 63 Q C -1.700 174.330 176.000 0.050 0.000 0.955 63 Q CA -0.107 55.728 55.803 0.054 0.000 0.936 63 Q CB 0.873 29.642 28.738 0.051 0.000 1.188 63 Q HN 0.222 8.538 8.270 0.076 0.000 0.420 64 L N 7.810 129.059 121.223 0.044 0.000 2.482 64 L HA 0.331 nan 4.340 nan 0.000 0.269 64 L C -2.160 174.733 176.870 0.039 0.000 0.967 64 L CA -0.493 54.374 54.840 0.046 0.000 0.851 64 L CB 2.888 44.978 42.059 0.052 0.000 1.242 64 L HN 0.481 8.618 8.230 0.038 0.116 0.404 65 D N 7.219 127.642 120.400 0.039 0.000 2.443 65 D HA 0.200 nan 4.640 nan 0.000 0.221 65 D C 0.907 177.230 176.300 0.038 0.000 1.097 65 D CA -1.702 52.319 54.000 0.035 0.000 0.865 65 D CB 0.976 41.795 40.800 0.031 0.000 1.034 65 D HN 0.389 8.783 8.370 0.039 0.000 0.511 66 V N 0.893 120.830 119.914 0.039 0.000 3.026 66 V HA -0.193 nan 4.120 nan 0.000 0.265 66 V C 1.047 177.162 176.094 0.036 0.000 1.121 66 V CA 1.966 64.291 62.300 0.042 0.000 1.142 66 V CB -0.784 31.064 31.823 0.041 0.000 0.730 66 V HN 0.375 8.588 8.190 0.037 0.000 0.503 67 R N -2.801 117.718 120.500 0.032 0.000 2.313 67 R HA -0.051 nan 4.340 nan 0.000 0.199 67 R C -0.268 176.047 176.300 0.024 0.000 0.958 67 R CA 0.720 56.837 56.100 0.028 0.000 1.047 67 R CB 0.078 30.394 30.300 0.027 0.000 0.955 67 R HN -0.393 8.119 8.270 0.033 -0.223 0.481 68 D N -0.724 119.692 120.400 0.025 0.000 2.542 68 D HA 0.254 nan 4.640 nan 0.000 0.252 68 D C -0.410 175.902 176.300 0.019 0.000 1.222 68 D CA -1.469 52.543 54.000 0.020 0.000 0.895 68 D CB 1.702 42.514 40.800 0.020 0.000 1.207 68 D HN -0.453 7.754 8.370 0.029 0.181 0.558 69 S N 5.915 121.622 115.700 0.012 0.000 2.442 69 S HA -0.323 nan 4.470 nan 0.000 0.236 69 S C 1.723 176.323 174.600 -0.001 0.000 1.007 69 S CA 3.001 61.204 58.200 0.005 0.000 0.965 69 S CB -0.029 63.169 63.200 -0.002 0.000 0.773 69 S HN 0.639 8.955 8.310 0.011 0.000 0.504 70 K N 1.322 121.723 120.400 0.002 0.000 2.155 70 K HA -0.194 nan 4.320 nan 0.000 0.203 70 K C 2.204 178.808 176.600 0.006 0.000 1.052 70 K CA 2.620 58.907 56.287 -0.000 0.000 0.948 70 K CB -0.189 32.313 32.500 0.002 0.000 0.728 70 K HN -0.500 7.966 8.250 0.005 -0.212 0.448 71 S N 0.071 115.780 115.700 0.015 0.000 2.371 71 S HA -0.146 nan 4.470 nan 0.000 0.224 71 S C 1.684 176.304 174.600 0.033 0.000 1.029 71 S CA 2.891 61.106 58.200 0.025 0.000 0.978 71 S CB -0.237 62.981 63.200 0.030 0.000 0.833 71 S HN -0.478 7.825 8.310 0.016 0.017 0.466 72 V N 1.295 121.231 119.914 0.036 0.000 2.343 72 V HA -0.418 nan 4.120 nan 0.000 0.247 72 V C 1.859 177.962 176.094 0.015 0.000 1.051 72 V CA 4.013 66.348 62.300 0.057 0.000 1.036 72 V CB -1.046 30.812 31.823 0.060 0.000 0.654 72 V HN -0.190 8.017 8.190 0.029 0.000 0.451 73 A N -1.818 120.985 122.820 -0.028 0.000 1.873 73 A HA -0.302 nan 4.320 nan 0.000 0.215 73 A C 1.709 179.266 177.584 -0.046 0.000 1.186 73 A CA 3.152 55.146 52.037 -0.071 0.000 0.616 73 A CB -0.740 18.222 19.000 -0.064 0.000 0.823 73 A HN -0.305 7.835 8.150 -0.018 0.000 0.442 74 A N -1.938 120.873 122.820 -0.015 0.000 1.883 74 A HA -0.329 nan 4.320 nan 0.000 0.217 74 A C 1.966 179.556 177.584 0.009 0.000 1.186 74 A CA 2.785 54.821 52.037 -0.002 0.000 0.624 74 A CB -0.641 18.365 19.000 0.009 0.000 0.822 74 A HN -0.548 7.598 8.150 -0.008 0.000 0.444 75 A N -2.431 120.406 122.820 0.029 0.000 1.940 75 A HA -0.293 nan 4.320 nan 0.000 0.219 75 A C 2.263 179.870 177.584 0.039 0.000 1.176 75 A CA 2.665 54.729 52.037 0.046 0.000 0.631 75 A CB -0.796 18.250 19.000 0.077 0.000 0.814 75 A HN -0.127 8.043 8.150 0.033 0.000 0.446 76 R N -2.180 118.347 120.500 0.045 0.000 2.152 76 R HA -0.253 nan 4.340 nan 0.000 0.232 76 R C 1.971 178.249 176.300 -0.037 0.000 1.117 76 R CA 2.804 58.914 56.100 0.016 0.000 0.981 76 R CB -0.109 30.054 30.300 -0.229 0.000 0.870 76 R HN -0.396 7.797 8.270 0.028 0.094 0.451 77 E N -1.522 118.656 120.200 -0.036 0.000 2.299 77 E HA -0.123 nan 4.350 nan 0.000 0.193 77 E C 1.140 177.729 176.600 -0.019 0.000 0.998 77 E CA 1.741 58.123 56.400 -0.029 0.000 0.851 77 E CB -0.127 29.560 29.700 -0.021 0.000 0.795 77 E HN -0.509 7.685 8.360 -0.028 0.149 0.492 78 R N -2.128 118.361 120.500 -0.020 0.000 2.280 78 R HA -0.056 nan 4.340 nan 0.000 0.207 78 R C -0.490 175.780 176.300 -0.050 0.000 1.043 78 R CA -0.007 56.093 56.100 -0.000 0.000 1.006 78 R CB 0.101 30.421 30.300 0.034 0.000 0.885 78 R HN -0.562 7.545 8.270 -0.018 0.152 0.467 79 V N 1.171 120.978 119.914 -0.177 0.000 2.324 79 V HA -0.014 nan 4.120 nan 0.000 0.244 79 V C 1.285 177.349 176.094 -0.051 0.000 1.144 79 V CA 0.582 62.684 62.300 -0.330 0.000 1.158 79 V CB -2.161 29.458 31.823 -0.339 0.000 1.254 79 V HN -0.536 7.522 8.190 -0.132 0.052 0.492 80 T N 6.725 121.327 114.554 0.080 0.000 2.737 80 T HA -0.366 nan 4.350 nan 0.000 0.269 80 T C 1.073 175.828 174.700 0.090 0.000 1.040 80 T CA 2.883 65.044 62.100 0.102 0.000 1.142 80 T CB -0.269 68.683 68.868 0.139 0.000 0.861 80 T HN 0.307 8.631 8.240 0.163 0.014 0.456 81 E N 0.851 121.125 120.200 0.124 0.000 2.401 81 E HA -0.095 nan 4.350 nan 0.000 0.199 81 E C 0.843 177.483 176.600 0.067 0.000 1.023 81 E CA 0.036 56.497 56.400 0.101 0.000 0.859 81 E CB -0.360 29.421 29.700 0.134 0.000 0.780 81 E HN -0.181 8.273 8.360 0.184 0.017 0.523 82 G N -0.172 108.655 108.800 0.046 0.000 2.283 82 G HA2 -0.396 nan 3.960 nan 0.000 0.280 82 G HA3 -0.396 nan 3.960 nan 0.000 0.280 82 G C -1.544 173.383 174.900 0.044 0.000 1.029 82 G CA 0.595 45.714 45.100 0.031 0.000 0.840 82 G HN 0.101 8.209 8.290 0.038 0.205 0.505 83 R N -2.004 118.532 120.500 0.060 0.000 2.634 83 R HA 0.212 nan 4.340 nan 0.000 0.263 83 R C -2.856 173.498 176.300 0.091 0.000 1.060 83 R CA -0.720 55.427 56.100 0.078 0.000 0.898 83 R CB 2.420 32.763 30.300 0.072 0.000 1.253 83 R HN -0.810 7.477 8.270 0.054 0.016 0.461 84 V N 3.142 123.121 119.914 0.107 0.000 2.525 84 V HA 0.299 nan 4.120 nan 0.000 0.299 84 V C -0.854 175.286 176.094 0.076 0.000 1.034 84 V CA -0.914 61.432 62.300 0.078 0.000 0.863 84 V CB 2.861 34.706 31.823 0.037 0.000 0.999 84 V HN 0.211 8.473 8.190 0.120 0.000 0.423 85 D N 6.870 127.316 120.400 0.077 0.000 2.262 85 D HA 0.147 nan 4.640 nan 0.000 0.212 85 D C -0.431 175.914 176.300 0.074 0.000 0.964 85 D CA 3.154 57.205 54.000 0.085 0.000 0.875 85 D CB 1.815 42.676 40.800 0.103 0.000 0.996 85 D HN 0.210 8.529 8.370 0.087 0.104 0.497 86 V N -0.957 118.990 119.914 0.053 0.000 2.525 86 V HA 0.516 nan 4.120 nan 0.000 0.299 86 V C -2.282 173.790 176.094 -0.036 0.000 1.034 86 V CA -0.923 61.395 62.300 0.030 0.000 0.863 86 V CB 2.327 34.177 31.823 0.045 0.000 0.999 86 V HN -0.309 7.914 8.190 0.054 0.000 0.423 87 L N 8.620 129.805 121.223 -0.063 0.000 2.307 87 L HA 0.856 nan 4.340 nan 0.000 0.284 87 L C -2.373 174.454 176.870 -0.072 0.000 1.023 87 L CA -1.180 53.572 54.840 -0.147 0.000 0.810 87 L CB 3.395 45.322 42.059 -0.220 0.000 1.231 87 L HN 0.753 8.968 8.230 -0.024 0.000 0.423 88 V N 7.421 127.287 119.914 -0.079 0.000 2.350 88 V HA 0.478 nan 4.120 nan 0.000 0.285 88 V C -1.373 174.704 176.094 -0.029 0.000 1.014 88 V CA -1.375 60.913 62.300 -0.021 0.000 0.831 88 V CB 1.256 33.047 31.823 -0.053 0.000 1.000 88 V HN 0.831 8.948 8.190 -0.122 0.000 0.433 89 C N 8.982 128.289 119.300 0.011 0.000 2.227 89 C HA 0.350 nan 4.460 nan 0.000 0.333 89 C C -0.746 174.270 174.990 0.043 0.000 1.145 89 C CA 0.083 59.108 59.018 0.012 0.000 1.643 89 C CB -2.193 25.558 27.740 0.018 0.000 2.185 89 C HN 0.878 9.131 8.230 0.038 0.000 0.497 90 N N 5.690 124.404 118.700 0.022 0.000 2.419 90 N HA 0.025 nan 4.740 nan 0.000 0.216 90 N C -0.813 174.721 175.510 0.040 0.000 1.118 90 N CA 0.370 53.442 53.050 0.036 0.000 0.850 90 N CB 2.173 40.646 38.487 -0.022 0.000 1.292 90 N HN 0.233 8.612 8.380 -0.002 0.000 0.467 91 A N 0.758 123.594 122.820 0.026 0.000 2.603 91 A HA -0.180 nan 4.320 nan 0.000 0.235 91 A C -0.624 176.994 177.584 0.058 0.000 1.035 91 A CA 1.612 53.671 52.037 0.037 0.000 0.755 91 A CB 0.039 19.057 19.000 0.031 0.000 0.954 91 A HN -0.458 7.699 8.150 0.012 0.000 0.511 92 G N 0.777 109.621 108.800 0.073 0.000 2.579 92 G HA2 0.290 nan 3.960 nan 0.000 0.292 92 G HA3 0.290 nan 3.960 nan 0.000 0.292 92 G C -2.025 172.942 174.900 0.111 0.000 1.484 92 G CA -0.044 45.115 45.100 0.099 0.000 0.813 92 G HN -0.362 7.969 8.290 0.069 0.000 0.515 93 L N -1.033 120.271 121.223 0.135 0.000 2.354 93 L HA 0.446 nan 4.340 nan 0.000 0.264 93 L C -0.410 176.564 176.870 0.175 0.000 1.008 93 L CA -0.642 54.269 54.840 0.119 0.000 0.819 93 L CB 3.708 45.823 42.059 0.094 0.000 1.339 93 L HN 0.279 8.929 8.230 0.148 -0.331 0.420 94 G N 0.918 109.753 108.800 0.059 0.000 2.537 94 G HA2 0.548 nan 3.960 nan 0.000 0.323 94 G HA3 0.548 nan 3.960 nan 0.000 0.323 94 G C -2.526 172.369 174.900 -0.008 0.000 1.207 94 G CA -1.004 44.055 45.100 -0.068 0.000 0.976 94 G HN 0.234 8.536 8.290 0.020 0.000 0.487 95 L N -0.234 120.980 121.223 -0.015 0.000 2.588 95 L HA 0.249 nan 4.340 nan 0.000 0.263 95 L C -1.909 174.985 176.870 0.039 0.000 0.935 95 L CA 0.029 54.891 54.840 0.036 0.000 0.891 95 L CB 2.743 44.853 42.059 0.085 0.000 1.318 95 L HN 0.498 8.664 8.230 -0.106 0.000 0.409 96 L N 2.720 123.975 121.223 0.053 0.000 2.381 96 L HA 0.682 nan 4.340 nan 0.000 0.268 96 L C -1.496 175.418 176.870 0.072 0.000 0.997 96 L CA -1.189 53.722 54.840 0.119 0.000 0.818 96 L CB 3.399 45.579 42.059 0.202 0.000 1.310 96 L HN -0.070 8.188 8.230 0.046 0.000 0.416 97 G N 1.319 110.073 108.800 -0.078 0.000 2.334 97 G HA2 -0.136 nan 3.960 nan 0.000 0.566 97 G HA3 -0.136 nan 3.960 nan 0.000 0.566 97 G C -3.646 171.165 174.900 -0.148 0.000 1.413 97 G CA -0.884 43.956 45.100 -0.434 0.000 0.993 97 G HN -0.027 8.285 8.290 0.036 0.000 0.642 98 P HA 0.034 nan 4.420 nan 0.000 0.268 98 P C 0.435 177.713 177.300 -0.036 0.000 1.204 98 P CA -0.562 62.550 63.100 0.020 0.000 0.768 98 P CB 0.853 32.614 31.700 0.102 0.000 0.842 99 L N 3.619 124.801 121.223 -0.068 0.000 2.034 99 L HA -0.441 nan 4.340 nan 0.000 0.217 99 L C 1.510 178.365 176.870 -0.026 0.000 1.077 99 L CA 4.006 58.816 54.840 -0.051 0.000 0.769 99 L CB -0.665 41.352 42.059 -0.070 0.000 0.890 99 L HN 0.416 8.574 8.230 -0.119 0.000 0.435 100 E N -2.037 118.152 120.200 -0.017 0.000 2.338 100 E HA -0.232 nan 4.350 nan 0.000 0.197 100 E C 0.003 176.607 176.600 0.007 0.000 1.007 100 E CA 2.071 58.469 56.400 -0.003 0.000 0.849 100 E CB -0.977 28.725 29.700 0.005 0.000 0.774 100 E HN 0.031 8.367 8.360 -0.023 0.010 0.506 101 A N -2.028 120.796 122.820 0.008 0.000 2.147 101 A HA 0.016 nan 4.320 nan 0.000 0.211 101 A C -0.185 177.407 177.584 0.014 0.000 1.160 101 A CA 0.235 52.282 52.037 0.016 0.000 0.781 101 A CB 0.810 19.824 19.000 0.023 0.000 0.842 101 A HN -0.009 7.960 8.150 0.000 0.181 0.475 102 L N -0.168 121.058 121.223 0.006 0.000 2.410 102 L HA -0.010 nan 4.340 nan 0.000 0.273 102 L C 1.101 177.979 176.870 0.013 0.000 1.144 102 L CA -0.319 54.527 54.840 0.011 0.000 0.863 102 L CB -0.289 41.775 42.059 0.008 0.000 1.140 102 L HN -0.759 7.323 8.230 -0.002 0.147 0.463 103 G N 3.942 112.754 108.800 0.018 0.000 2.491 103 G HA2 -0.102 nan 3.960 nan 0.000 0.242 103 G HA3 -0.102 nan 3.960 nan 0.000 0.242 103 G C 0.332 175.242 174.900 0.015 0.000 1.266 103 G CA -0.524 44.586 45.100 0.017 0.000 0.844 103 G HN -0.070 8.234 8.290 0.023 0.000 0.571 104 E N 2.412 122.619 120.200 0.012 0.000 2.085 104 E HA -0.376 nan 4.350 nan 0.000 0.194 104 E C 1.768 178.376 176.600 0.014 0.000 0.994 104 E CA 3.299 59.705 56.400 0.010 0.000 0.801 104 E CB 0.200 29.905 29.700 0.008 0.000 0.743 104 E HN 0.631 8.997 8.360 0.011 0.000 0.453 105 D N -1.933 118.476 120.400 0.016 0.000 2.178 105 D HA -0.215 nan 4.640 nan 0.000 0.202 105 D C 1.748 178.062 176.300 0.023 0.000 0.974 105 D CA 3.214 57.225 54.000 0.019 0.000 0.841 105 D CB -0.695 40.117 40.800 0.019 0.000 0.953 105 D HN 0.413 8.792 8.370 0.016 0.000 0.478 106 A N -0.313 122.522 122.820 0.025 0.000 1.898 106 A HA -0.149 nan 4.320 nan 0.000 0.216 106 A C 1.969 179.573 177.584 0.033 0.000 1.181 106 A CA 2.875 54.930 52.037 0.031 0.000 0.620 106 A CB -0.529 18.490 19.000 0.031 0.000 0.819 106 A HN -0.662 7.385 8.150 0.023 0.117 0.442 107 V N -1.066 118.864 119.914 0.027 0.000 2.343 107 V HA -0.430 nan 4.120 nan 0.000 0.247 107 V C 1.969 178.078 176.094 0.024 0.000 1.051 107 V CA 4.086 66.402 62.300 0.026 0.000 1.036 107 V CB -1.151 30.681 31.823 0.015 0.000 0.654 107 V HN -0.324 7.879 8.190 0.023 0.000 0.451 108 A N -1.753 121.080 122.820 0.021 0.000 1.969 108 A HA -0.280 nan 4.320 nan 0.000 0.218 108 A C 2.121 179.720 177.584 0.024 0.000 1.169 108 A CA 3.349 55.398 52.037 0.019 0.000 0.635 108 A CB -0.836 18.174 19.000 0.016 0.000 0.810 108 A HN 0.300 8.388 8.150 0.019 0.074 0.445 109 S N -0.611 115.107 115.700 0.030 0.000 2.371 109 S HA -0.214 nan 4.470 nan 0.000 0.224 109 S C 2.067 176.693 174.600 0.042 0.000 1.029 109 S CA 4.146 62.367 58.200 0.035 0.000 0.978 109 S CB -0.136 63.086 63.200 0.037 0.000 0.833 109 S HN -0.317 7.897 8.310 0.030 0.113 0.466 110 V N 2.673 122.617 119.914 0.050 0.000 2.407 110 V HA -0.341 nan 4.120 nan 0.000 0.248 110 V C 1.783 177.907 176.094 0.050 0.000 1.055 110 V CA 4.515 66.854 62.300 0.065 0.000 1.049 110 V CB -0.894 30.980 31.823 0.086 0.000 0.662 110 V HN -0.384 7.834 8.190 0.047 0.000 0.455 111 L N -1.663 119.582 121.223 0.035 0.000 2.072 111 L HA -0.270 nan 4.340 nan 0.000 0.205 111 L C 2.128 179.012 176.870 0.024 0.000 1.079 111 L CA 2.862 57.717 54.840 0.024 0.000 0.752 111 L CB -1.754 40.315 42.059 0.016 0.000 0.906 111 L HN -0.569 7.681 8.230 0.034 0.000 0.436 112 E N 0.178 120.393 120.200 0.025 0.000 2.058 112 E HA -0.345 nan 4.350 nan 0.000 0.194 112 E C 2.529 179.146 176.600 0.029 0.000 0.997 112 E CA 3.347 59.761 56.400 0.025 0.000 0.801 112 E CB -0.252 29.462 29.700 0.024 0.000 0.746 112 E HN -0.339 8.037 8.360 0.026 0.000 0.450 113 V N -0.762 119.173 119.914 0.036 0.000 2.273 113 V HA -0.372 nan 4.120 nan 0.000 0.242 113 V C 2.203 178.321 176.094 0.041 0.000 1.035 113 V CA 4.409 66.734 62.300 0.041 0.000 1.013 113 V CB -0.489 31.364 31.823 0.049 0.000 0.652 113 V HN 0.342 8.449 8.190 0.038 0.106 0.452 114 N N -1.978 116.748 118.700 0.043 0.000 2.142 114 N HA -0.203 nan 4.740 nan 0.000 0.186 114 N C 2.115 177.638 175.510 0.022 0.000 1.023 114 N CA 2.781 55.853 53.050 0.037 0.000 0.852 114 N CB -0.293 38.215 38.487 0.035 0.000 0.998 114 N HN -0.164 8.142 8.380 0.048 0.103 0.424 115 V N -0.500 119.425 119.914 0.018 0.000 2.490 115 V HA -0.036 nan 4.120 nan 0.000 0.238 115 V C 1.757 177.860 176.094 0.015 0.000 1.056 115 V CA 3.949 66.256 62.300 0.012 0.000 1.075 115 V CB -0.027 31.801 31.823 0.008 0.000 0.746 115 V HN -0.175 7.920 8.190 0.021 0.108 0.479 116 V N -0.220 119.704 119.914 0.017 0.000 2.343 116 V HA -0.345 nan 4.120 nan 0.000 0.247 116 V C 1.830 177.938 176.094 0.023 0.000 1.051 116 V CA 4.769 67.079 62.300 0.017 0.000 1.036 116 V CB -1.385 30.447 31.823 0.016 0.000 0.654 116 V HN 0.126 8.327 8.190 0.017 0.000 0.451 117 G N -2.107 106.710 108.800 0.028 0.000 2.469 117 G HA2 -0.405 nan 3.960 nan 0.000 0.219 117 G HA3 -0.405 nan 3.960 nan 0.000 0.219 117 G C 0.792 175.715 174.900 0.038 0.000 1.150 117 G CA 3.175 48.296 45.100 0.034 0.000 0.763 117 G HN 0.289 8.595 8.290 0.027 0.000 0.561 118 T N 3.918 118.492 114.554 0.032 0.000 2.867 118 T HA -0.187 nan 4.350 nan 0.000 0.268 118 T C 2.177 176.898 174.700 0.034 0.000 1.057 118 T CA 4.021 66.140 62.100 0.032 0.000 1.136 118 T CB -0.436 68.445 68.868 0.022 0.000 0.874 118 T HN -0.402 7.856 8.240 0.028 -0.002 0.466 119 V N 2.605 122.535 119.914 0.026 0.000 2.358 119 V HA -0.439 nan 4.120 nan 0.000 0.246 119 V C 1.722 177.835 176.094 0.030 0.000 1.047 119 V CA 4.356 66.669 62.300 0.021 0.000 1.035 119 V CB -1.040 30.790 31.823 0.012 0.000 0.658 119 V HN -0.269 7.809 8.190 0.023 0.126 0.452 120 R N -1.341 119.180 120.500 0.035 0.000 2.105 120 R HA -0.358 nan 4.340 nan 0.000 0.239 120 R C 2.815 179.160 176.300 0.075 0.000 1.135 120 R CA 3.329 59.453 56.100 0.039 0.000 0.967 120 R CB -0.238 30.085 30.300 0.038 0.000 0.861 120 R HN 0.332 8.517 8.270 0.033 0.104 0.442 121 M N -1.067 118.600 119.600 0.112 0.000 2.099 121 M HA -0.224 nan 4.480 nan 0.000 0.262 121 M C 2.365 178.823 176.300 0.264 0.000 1.067 121 M CA 2.131 57.563 55.300 0.220 0.000 1.124 121 M CB -0.711 31.972 32.600 0.138 0.000 1.353 121 M HN -0.438 7.886 8.290 0.082 0.015 0.410 122 L N -1.656 119.648 121.223 0.135 0.000 2.093 122 L HA -0.442 nan 4.340 nan 0.000 0.208 122 L C 2.442 179.352 176.870 0.067 0.000 1.085 122 L CA 2.955 57.857 54.840 0.102 0.000 0.755 122 L CB -0.940 41.145 42.059 0.044 0.000 0.904 122 L HN -0.255 8.031 8.230 0.093 0.000 0.435 123 Q N -1.491 118.330 119.800 0.034 0.000 2.084 123 Q HA -0.359 nan 4.340 nan 0.000 0.202 123 Q C 1.538 177.510 176.000 -0.047 0.000 0.978 123 Q CA 2.840 58.636 55.803 -0.010 0.000 0.844 123 Q CB -0.152 28.576 28.738 -0.017 0.000 0.898 123 Q HN -0.060 8.235 8.270 0.041 0.000 0.426 124 A N -2.815 119.963 122.820 -0.070 0.000 1.929 124 A HA -0.066 nan 4.320 nan 0.000 0.216 124 A C 1.388 178.717 177.584 -0.425 0.000 1.176 124 A CA 2.340 54.210 52.037 -0.278 0.000 0.628 124 A CB 0.248 19.010 19.000 -0.397 0.000 0.816 124 A HN -0.624 7.524 8.150 -0.002 0.000 0.444 125 F N -5.002 114.935 119.950 -0.023 0.000 2.717 125 F HA 0.177 nan 4.527 nan 0.000 0.295 125 F C 1.194 176.980 175.800 -0.023 0.000 1.117 125 F CA 1.689 59.676 58.000 -0.021 0.000 1.361 125 F CB 1.168 40.159 39.000 -0.016 0.000 1.112 125 F HN -0.423 7.991 8.300 0.190 0.000 0.594 126 L N 0.113 121.402 121.223 0.110 0.000 2.017 126 L HA -0.226 nan 4.340 nan 0.000 0.208 126 L C -1.339 175.528 176.870 -0.005 0.000 1.073 126 L CA 5.472 60.332 54.840 0.035 0.000 0.745 126 L CB -2.447 39.603 42.059 -0.015 0.000 0.894 126 L HN 0.396 8.576 8.230 0.098 0.110 0.432 127 P HA -0.332 nan 4.420 nan 0.000 0.214 127 P C 1.393 178.695 177.300 0.002 0.000 1.169 127 P CA 3.323 66.407 63.100 -0.028 0.000 0.908 127 P CB -0.660 31.016 31.700 -0.040 0.000 0.791 128 D N -3.197 117.208 120.400 0.008 0.000 2.149 128 D HA -0.336 nan 4.640 nan 0.000 0.198 128 D C 2.320 178.651 176.300 0.053 0.000 0.990 128 D CA 3.735 57.752 54.000 0.029 0.000 0.839 128 D CB -0.640 40.178 40.800 0.029 0.000 0.948 128 D HN 0.470 8.835 8.370 -0.008 0.000 0.460 129 M N -0.911 118.727 119.600 0.063 0.000 2.229 129 M HA -0.321 nan 4.480 nan 0.000 0.264 129 M C 1.999 178.342 176.300 0.071 0.000 1.063 129 M CA 3.567 58.908 55.300 0.067 0.000 1.114 129 M CB -0.240 32.400 32.600 0.065 0.000 1.387 129 M HN -0.799 7.521 8.290 0.065 0.009 0.420 130 K N -1.153 119.285 120.400 0.063 0.000 2.103 130 K HA -0.248 nan 4.320 nan 0.000 0.204 130 K C 2.319 179.025 176.600 0.177 0.000 1.052 130 K CA 2.670 59.044 56.287 0.145 0.000 0.945 130 K CB -0.241 32.283 32.500 0.040 0.000 0.722 130 K HN -0.343 7.819 8.250 0.031 0.106 0.443 131 R N -1.869 118.694 120.500 0.105 0.000 2.096 131 R HA -0.209 nan 4.340 nan 0.000 0.235 131 R C 2.196 178.537 176.300 0.068 0.000 1.127 131 R CA 2.633 58.783 56.100 0.083 0.000 0.968 131 R CB 0.173 30.505 30.300 0.053 0.000 0.861 131 R HN -0.254 8.062 8.270 0.076 0.000 0.440 132 R N -3.609 116.931 120.500 0.066 0.000 2.153 132 R HA -0.025 nan 4.340 nan 0.000 0.218 132 R C 0.984 177.318 176.300 0.057 0.000 1.072 132 R CA 0.643 56.777 56.100 0.056 0.000 0.990 132 R CB 0.411 30.745 30.300 0.057 0.000 0.889 132 R HN -0.327 7.984 8.270 0.069 0.000 0.452 133 G N -0.810 108.036 108.800 0.076 0.000 2.137 133 G HA2 -0.322 nan 3.960 nan 0.000 0.237 133 G HA3 -0.322 nan 3.960 nan 0.000 0.237 133 G C -1.358 173.574 174.900 0.054 0.000 1.002 133 G CA 0.324 45.465 45.100 0.069 0.000 0.702 133 G HN -0.083 8.125 8.290 0.096 0.139 0.515 134 S N -1.501 114.234 115.700 0.059 0.000 2.558 134 S HA 0.223 nan 4.470 nan 0.000 0.277 134 S C -1.954 172.686 174.600 0.067 0.000 1.143 134 S CA -0.405 57.829 58.200 0.056 0.000 0.865 134 S CB 2.640 65.882 63.200 0.070 0.000 1.102 134 S HN -0.461 7.868 8.310 0.068 0.022 0.454 135 G N -0.945 107.902 108.800 0.079 0.000 2.340 135 G HA2 0.059 nan 3.960 nan 0.000 0.300 135 G HA3 0.059 nan 3.960 nan 0.000 0.300 135 G C -3.201 171.766 174.900 0.112 0.000 1.488 135 G CA 0.639 45.792 45.100 0.087 0.000 0.878 135 G HN -0.319 8.024 8.290 0.088 0.000 0.618 136 R N -1.260 119.304 120.500 0.106 0.000 2.564 136 R HA 0.794 nan 4.340 nan 0.000 0.284 136 R C -1.865 174.478 176.300 0.072 0.000 1.031 136 R CA -0.825 55.347 56.100 0.121 0.000 0.904 136 R CB 4.611 34.988 30.300 0.129 0.000 1.199 136 R HN -0.026 8.294 8.270 0.085 0.000 0.443 137 V N 4.432 124.388 119.914 0.069 0.000 2.487 137 V HA 0.832 nan 4.120 nan 0.000 0.298 137 V C -1.709 174.416 176.094 0.052 0.000 1.028 137 V CA -0.962 61.362 62.300 0.041 0.000 0.860 137 V CB 2.431 34.272 31.823 0.030 0.000 0.991 137 V HN 0.787 9.032 8.190 0.092 0.000 0.427 138 L N 6.421 127.678 121.223 0.057 0.000 2.346 138 L HA 0.842 nan 4.340 nan 0.000 0.276 138 L C -1.653 175.274 176.870 0.096 0.000 1.006 138 L CA -1.076 53.812 54.840 0.078 0.000 0.817 138 L CB 2.770 44.918 42.059 0.148 0.000 1.272 138 L HN 0.855 9.113 8.230 0.047 0.000 0.421 139 V N 2.883 122.833 119.914 0.060 0.000 2.604 139 V HA 0.542 nan 4.120 nan 0.000 0.305 139 V C -0.747 175.389 176.094 0.071 0.000 1.043 139 V CA -1.661 60.678 62.300 0.064 0.000 0.888 139 V CB 2.969 34.801 31.823 0.015 0.000 0.995 139 V HN 0.944 9.142 8.190 0.013 0.000 0.429 140 T N 9.475 124.115 114.554 0.144 0.000 2.738 140 T HA 0.270 nan 4.350 nan 0.000 0.293 140 T C -0.013 174.721 174.700 0.058 0.000 0.913 140 T CA 0.860 63.063 62.100 0.172 0.000 1.103 140 T CB -0.793 68.227 68.868 0.253 0.000 0.880 140 T HN 0.362 8.686 8.240 0.140 0.000 0.526 141 G N 5.149 113.943 108.800 -0.012 0.000 2.606 141 G HA2 0.723 nan 3.960 nan 0.000 0.262 141 G HA3 0.723 nan 3.960 nan 0.000 0.262 141 G C -1.841 173.053 174.900 -0.011 0.000 1.394 141 G CA -1.722 43.347 45.100 -0.051 0.000 1.044 141 G HN 0.176 8.340 8.290 -0.049 0.097 0.553 142 S N -2.631 113.045 115.700 -0.040 0.000 2.552 142 S HA 0.293 nan 4.470 nan 0.000 0.272 142 S C 1.159 175.742 174.600 -0.029 0.000 1.150 142 S CA -0.902 57.306 58.200 0.013 0.000 0.849 142 S CB 2.137 65.382 63.200 0.076 0.000 1.113 142 S HN -0.477 7.895 8.310 -0.092 -0.117 0.458 143 V N -0.693 119.216 119.914 -0.009 0.000 3.305 143 V HA 0.224 nan 4.120 nan 0.000 0.269 143 V C 0.808 176.869 176.094 -0.055 0.000 1.157 143 V CA 1.167 63.444 62.300 -0.038 0.000 1.157 143 V CB -0.761 31.003 31.823 -0.100 0.000 0.772 143 V HN 0.552 8.748 8.190 0.009 0.000 0.498 144 G N 0.745 109.547 108.800 0.004 0.000 2.848 144 G HA2 0.010 nan 3.960 nan 0.000 0.208 144 G HA3 0.010 nan 3.960 nan 0.000 0.208 144 G C -0.332 174.581 174.900 0.022 0.000 1.152 144 G CA 0.827 45.980 45.100 0.087 0.000 0.789 144 G HN 0.257 8.513 8.290 0.034 0.055 0.531 145 G N -2.058 106.648 108.800 -0.157 0.000 3.159 145 G HA2 0.303 nan 3.960 nan 0.000 0.232 145 G HA3 0.303 nan 3.960 nan 0.000 0.232 145 G C -0.254 174.113 174.900 -0.888 0.000 1.116 145 G CA -0.672 44.195 45.100 -0.389 0.000 0.767 145 G HN -0.355 7.635 8.290 -0.137 0.217 0.547 146 L N -1.693 119.197 121.223 -0.555 0.000 2.781 146 L HA 0.300 nan 4.340 nan 0.000 0.245 146 L C -1.342 175.350 176.870 -0.296 0.000 1.118 146 L CA -0.538 54.012 54.840 -0.483 0.000 0.918 146 L CB 1.718 43.679 42.059 -0.164 0.000 1.246 146 L HN -0.641 7.224 8.230 -0.280 0.197 0.526 147 M N -5.740 113.822 119.600 -0.062 0.000 2.471 147 M HA 0.259 nan 4.480 nan 0.000 0.284 147 M C -1.706 174.783 176.300 0.315 0.000 1.203 147 M CA -0.618 54.721 55.300 0.066 0.000 0.915 147 M CB 3.499 36.051 32.600 -0.081 0.000 1.734 147 M HN -0.800 7.470 8.290 -0.033 0.000 0.485 148 G N 0.100 109.053 108.800 0.256 0.000 2.415 148 G HA2 0.228 nan 3.960 nan 0.000 0.269 148 G HA3 0.228 nan 3.960 nan 0.000 0.269 148 G C -1.717 173.333 174.900 0.251 0.000 1.209 148 G CA -0.619 44.603 45.100 0.204 0.000 0.835 148 G HN 0.344 8.693 8.290 0.099 0.000 0.534 149 L N 2.502 123.821 121.223 0.159 0.000 2.385 149 L HA 0.389 nan 4.340 nan 0.000 0.273 149 L C -1.625 175.230 176.870 -0.024 0.000 0.990 149 L CA -3.577 51.333 54.840 0.117 0.000 0.821 149 L CB 2.316 44.471 42.059 0.159 0.000 1.279 149 L HN -0.226 8.079 8.230 0.125 0.000 0.412 150 P HA -0.057 nan 4.420 nan 0.000 0.266 150 P C -0.646 176.430 177.300 -0.373 0.000 1.193 150 P CA 0.712 63.672 63.100 -0.232 0.000 0.770 150 P CB 0.197 31.874 31.700 -0.039 0.000 0.836 151 F N -4.533 115.268 119.950 -0.249 0.000 2.825 151 F HA -0.431 nan 4.527 nan 0.000 0.358 151 F C 0.183 175.880 175.800 -0.171 0.000 0.639 151 F CA 2.256 60.099 58.000 -0.262 0.000 1.153 151 F CB -1.535 37.291 39.000 -0.289 0.000 1.610 151 F HN 0.607 8.470 8.300 -0.729 0.000 0.305 152 N N -1.804 116.883 118.700 -0.022 0.000 2.338 152 N HA 0.136 nan 4.740 nan 0.000 0.251 152 N C 0.345 175.912 175.510 0.095 0.000 1.199 152 N CA 0.038 53.145 53.050 0.096 0.000 0.879 152 N CB 0.600 39.197 38.487 0.183 0.000 1.159 152 N HN -0.543 7.690 8.380 -0.094 0.090 0.514 153 D N 0.920 121.318 120.400 -0.003 0.000 2.160 153 D HA -0.354 nan 4.640 nan 0.000 0.189 153 D C 1.669 177.963 176.300 -0.009 0.000 1.003 153 D CA 3.926 57.903 54.000 -0.037 0.000 0.846 153 D CB -0.548 40.205 40.800 -0.078 0.000 0.949 153 D HN 0.450 8.714 8.370 -0.044 0.080 0.446 154 V N -0.465 119.465 119.914 0.026 0.000 2.667 154 V HA -0.206 nan 4.120 nan 0.000 0.252 154 V C 2.006 178.147 176.094 0.080 0.000 1.065 154 V CA 2.962 65.284 62.300 0.035 0.000 1.083 154 V CB -0.545 31.303 31.823 0.042 0.000 0.692 154 V HN -0.208 8.000 8.190 0.031 0.000 0.468 155 Y N 1.615 121.925 120.300 0.018 0.000 2.163 155 Y HA -0.407 nan 4.550 nan 0.000 0.288 155 Y C 1.719 177.660 175.900 0.068 0.000 1.136 155 Y CA 3.325 61.449 58.100 0.041 0.000 1.147 155 Y CB -0.293 38.195 38.460 0.046 0.000 0.987 155 Y HN -0.802 7.515 8.280 0.230 0.101 0.509 156 C N -1.022 118.263 119.300 -0.025 0.000 2.422 156 C HA -0.430 nan 4.460 nan 0.000 0.279 156 C C 1.848 176.857 174.990 0.033 0.000 1.305 156 C CA 3.652 62.671 59.018 0.002 0.000 1.757 156 C CB -2.335 25.461 27.740 0.094 0.000 1.962 156 C HN 0.455 8.767 8.230 0.136 0.000 0.499 157 A N 0.116 122.903 122.820 -0.054 0.000 1.865 157 A HA -0.338 nan 4.320 nan 0.000 0.217 157 A C 1.880 179.462 177.584 -0.003 0.000 1.191 157 A CA 3.554 55.555 52.037 -0.059 0.000 0.623 157 A CB -0.781 18.182 19.000 -0.062 0.000 0.826 157 A HN -0.024 8.001 8.150 -0.047 0.098 0.444 158 S N -1.912 113.762 115.700 -0.042 0.000 2.382 158 S HA -0.287 nan 4.470 nan 0.000 0.228 158 S C 2.375 176.934 174.600 -0.069 0.000 1.027 158 S CA 3.658 61.830 58.200 -0.047 0.000 0.991 158 S CB -0.434 62.738 63.200 -0.046 0.000 0.823 158 S HN -0.334 7.943 8.310 -0.056 0.000 0.469 159 K N 1.792 122.102 120.400 -0.150 0.000 2.155 159 K HA -0.171 nan 4.320 nan 0.000 0.203 159 K C 2.646 179.213 176.600 -0.055 0.000 1.052 159 K CA 2.078 58.272 56.287 -0.155 0.000 0.948 159 K CB -0.505 31.813 32.500 -0.304 0.000 0.728 159 K HN -0.586 7.522 8.250 -0.236 0.000 0.448 160 F N -0.147 119.721 119.950 -0.137 0.000 2.186 160 F HA -0.336 nan 4.527 nan 0.000 0.299 160 F C 1.490 177.245 175.800 -0.075 0.000 1.090 160 F CA 3.660 61.604 58.000 -0.094 0.000 1.307 160 F CB -0.310 38.641 39.000 -0.082 0.000 1.019 160 F HN 0.170 8.543 8.300 0.297 0.105 0.489 161 A N -0.047 122.843 122.820 0.116 0.000 1.908 161 A HA -0.336 nan 4.320 nan 0.000 0.218 161 A C 1.896 179.485 177.584 0.008 0.000 1.181 161 A CA 3.262 55.328 52.037 0.047 0.000 0.627 161 A CB -1.052 17.962 19.000 0.024 0.000 0.818 161 A HN 0.283 8.427 8.150 0.123 0.080 0.445 162 L N -2.769 118.444 121.223 -0.017 0.000 2.083 162 L HA -0.440 nan 4.340 nan 0.000 0.209 162 L C 2.629 179.468 176.870 -0.050 0.000 1.083 162 L CA 2.896 57.716 54.840 -0.033 0.000 0.752 162 L CB -0.632 41.400 42.059 -0.046 0.000 0.899 162 L HN -0.464 7.677 8.230 -0.020 0.078 0.433 163 E N -1.284 118.870 120.200 -0.078 0.000 2.077 163 E HA -0.329 nan 4.350 nan 0.000 0.193 163 E C 2.793 179.356 176.600 -0.061 0.000 0.989 163 E CA 3.224 59.562 56.400 -0.104 0.000 0.800 163 E CB -0.639 28.951 29.700 -0.182 0.000 0.746 163 E HN -0.533 7.686 8.360 -0.084 0.091 0.452 164 G N -1.098 107.685 108.800 -0.028 0.000 2.394 164 G HA2 -0.206 nan 3.960 nan 0.000 0.215 164 G HA3 -0.206 nan 3.960 nan 0.000 0.215 164 G C 0.962 175.854 174.900 -0.012 0.000 1.165 164 G CA 1.307 46.401 45.100 -0.009 0.000 0.784 164 G HN -0.346 7.855 8.290 -0.015 0.080 0.535 165 L N 0.164 121.380 121.223 -0.012 0.000 2.017 165 L HA -0.261 nan 4.340 nan 0.000 0.208 165 L C 1.797 178.656 176.870 -0.018 0.000 1.073 165 L CA 3.172 58.004 54.840 -0.012 0.000 0.745 165 L CB -0.076 41.978 42.059 -0.009 0.000 0.894 165 L HN -0.049 8.175 8.230 -0.010 0.000 0.432 166 C N -1.978 117.307 119.300 -0.025 0.000 2.466 166 C HA -0.326 nan 4.460 nan 0.000 0.278 166 C C 1.981 176.954 174.990 -0.027 0.000 1.288 166 C CA 3.888 62.890 59.018 -0.027 0.000 1.722 166 C CB -1.924 25.794 27.740 -0.036 0.000 2.017 166 C HN 0.014 8.227 8.230 -0.029 0.000 0.488 167 E N 0.169 120.350 120.200 -0.032 0.000 2.153 167 E HA -0.418 nan 4.350 nan 0.000 0.194 167 E C 2.025 178.615 176.600 -0.017 0.000 0.988 167 E CA 3.260 59.644 56.400 -0.027 0.000 0.811 167 E CB -0.171 29.510 29.700 -0.031 0.000 0.746 167 E HN -0.136 8.203 8.360 -0.036 0.000 0.466 168 S N 0.715 116.406 115.700 -0.016 0.000 2.345 168 S HA -0.286 nan 4.470 nan 0.000 0.220 168 S C 2.239 176.830 174.600 -0.016 0.000 1.031 168 S CA 3.459 61.651 58.200 -0.013 0.000 0.996 168 S CB 0.010 63.203 63.200 -0.012 0.000 0.882 168 S HN -0.653 7.636 8.310 -0.018 0.011 0.445 169 L N 0.675 121.884 121.223 -0.023 0.000 2.042 169 L HA -0.393 nan 4.340 nan 0.000 0.210 169 L C 1.638 178.493 176.870 -0.025 0.000 1.076 169 L CA 2.903 57.722 54.840 -0.034 0.000 0.749 169 L CB -0.336 41.701 42.059 -0.037 0.000 0.893 169 L HN -0.602 7.615 8.230 -0.022 0.000 0.432 170 A N -0.690 122.123 122.820 -0.012 0.000 1.892 170 A HA -0.394 nan 4.320 nan 0.000 0.218 170 A C 2.059 179.651 177.584 0.013 0.000 1.188 170 A CA 3.470 55.508 52.037 0.002 0.000 0.631 170 A CB -0.978 18.023 19.000 0.001 0.000 0.822 170 A HN 0.053 8.194 8.150 -0.015 0.000 0.447 171 V N -2.145 117.775 119.914 0.009 0.000 2.392 171 V HA -0.337 nan 4.120 nan 0.000 0.249 171 V C 1.791 177.907 176.094 0.037 0.000 1.059 171 V CA 3.291 65.603 62.300 0.020 0.000 1.051 171 V CB -0.739 31.092 31.823 0.013 0.000 0.658 171 V HN -0.467 7.723 8.190 0.001 0.000 0.455 172 L N -1.558 119.680 121.223 0.024 0.000 2.127 172 L HA -0.100 nan 4.340 nan 0.000 0.203 172 L C 1.216 178.140 176.870 0.089 0.000 1.080 172 L CA 2.618 57.483 54.840 0.042 0.000 0.768 172 L CB 0.357 42.402 42.059 -0.023 0.000 0.924 172 L HN -0.619 7.490 8.230 0.003 0.123 0.444 173 L N -2.964 118.275 121.223 0.025 0.000 2.291 173 L HA -0.265 nan 4.340 nan 0.000 0.214 173 L C 2.635 179.590 176.870 0.141 0.000 1.120 173 L CA 2.116 56.988 54.840 0.053 0.000 0.799 173 L CB -0.386 41.653 42.059 -0.034 0.000 0.925 173 L HN 0.033 8.259 8.230 -0.005 0.000 0.446 174 L N 1.186 122.467 121.223 0.098 0.000 2.030 174 L HA -0.296 nan 4.340 nan 0.000 0.222 174 L C -0.588 176.326 176.870 0.075 0.000 1.082 174 L CA 4.821 59.705 54.840 0.074 0.000 0.785 174 L CB -2.438 39.660 42.059 0.063 0.000 0.895 174 L HN -0.476 7.770 8.230 0.077 0.030 0.439 175 P HA -0.077 nan 4.420 nan 0.000 0.227 175 P C 0.326 177.588 177.300 -0.064 0.000 1.161 175 P CA 2.062 65.162 63.100 0.000 0.000 0.788 175 P CB -0.288 31.373 31.700 -0.065 0.000 0.822 176 F N -3.051 116.870 119.950 -0.048 0.000 2.802 176 F HA -0.022 nan 4.527 nan 0.000 0.300 176 F C 1.191 176.944 175.800 -0.079 0.000 1.168 176 F CA 0.422 58.391 58.000 -0.051 0.000 1.433 176 F CB -0.283 38.692 39.000 -0.042 0.000 1.115 176 F HN -0.141 8.346 8.300 0.499 0.112 0.582 177 G N -1.975 106.835 108.800 0.016 0.000 2.184 177 G HA2 -0.435 nan 3.960 nan 0.000 0.264 177 G HA3 -0.435 nan 3.960 nan 0.000 0.264 177 G C -1.387 173.344 174.900 -0.281 0.000 0.975 177 G CA 0.307 45.341 45.100 -0.109 0.000 0.642 177 G HN -0.436 7.797 8.290 0.017 0.068 0.536 178 V N -1.083 118.716 119.914 -0.191 0.000 2.439 178 V HA 0.396 nan 4.120 nan 0.000 0.282 178 V C -0.685 175.233 176.094 -0.294 0.000 1.039 178 V CA -1.836 60.350 62.300 -0.189 0.000 0.913 178 V CB 0.513 32.318 31.823 -0.031 0.000 0.983 178 V HN -0.796 7.300 8.190 -0.049 0.065 0.460 179 H N 7.193 126.298 119.070 0.059 0.000 2.479 179 H HA 0.349 nan 4.556 nan 0.000 0.335 179 H C -1.593 173.759 175.328 0.041 0.000 1.142 179 H CA -0.940 55.139 56.048 0.052 0.000 1.234 179 H CB 2.609 32.406 29.762 0.058 0.000 1.503 179 H HN 0.285 8.563 8.280 -0.004 0.000 0.510 180 L N 2.248 123.561 121.223 0.149 0.000 2.439 180 L HA 0.448 nan 4.340 nan 0.000 0.270 180 L C -1.735 175.179 176.870 0.074 0.000 0.972 180 L CA -1.178 53.712 54.840 0.082 0.000 0.836 180 L CB 2.437 44.518 42.059 0.037 0.000 1.255 180 L HN 0.149 8.479 8.230 0.165 0.000 0.404 181 S N 5.801 121.539 115.700 0.063 0.000 2.549 181 S HA 0.544 nan 4.470 nan 0.000 0.280 181 S C -2.244 172.352 174.600 -0.007 0.000 1.109 181 S CA -0.937 57.296 58.200 0.056 0.000 0.905 181 S CB 3.899 67.204 63.200 0.175 0.000 1.081 181 S HN 0.582 8.928 8.310 0.059 0.000 0.477 182 L N 2.470 123.655 121.223 -0.064 0.000 2.317 182 L HA 0.683 nan 4.340 nan 0.000 0.281 182 L C -1.462 175.289 176.870 -0.199 0.000 1.024 182 L CA -0.574 54.189 54.840 -0.129 0.000 0.810 182 L CB 2.376 44.336 42.059 -0.164 0.000 1.240 182 L HN 0.772 8.954 8.230 -0.079 0.000 0.427 183 I N 2.403 122.812 120.570 -0.268 0.000 2.337 183 I HA 0.243 nan 4.170 nan 0.000 0.285 183 I C -0.677 175.282 176.117 -0.263 0.000 1.041 183 I CA -2.569 58.504 61.300 -0.379 0.000 1.199 183 I CB -1.218 36.254 38.000 -0.882 0.000 1.370 183 I HN 0.783 8.860 8.210 -0.221 0.000 0.470 184 E N 8.101 128.130 120.200 -0.284 0.000 1.932 184 E HA 0.139 nan 4.350 nan 0.000 0.275 184 E C -1.097 175.497 176.600 -0.009 0.000 1.159 184 E CA -1.635 54.662 56.400 -0.172 0.000 0.905 184 E CB -1.460 28.066 29.700 -0.290 0.000 1.059 184 E HN 0.795 8.919 8.360 -0.393 0.000 0.400 185 C N 4.033 123.349 119.300 0.027 0.000 2.463 185 C HA 0.630 nan 4.460 nan 0.000 0.380 185 C C 0.190 175.251 174.990 0.118 0.000 1.264 185 C CA -0.375 58.697 59.018 0.090 0.000 2.161 185 C CB 1.085 28.893 27.740 0.113 0.000 2.515 185 C HN 0.068 8.305 8.230 0.011 0.000 0.565 186 G N 0.399 109.297 108.800 0.163 0.000 2.695 186 G HA2 0.594 nan 3.960 nan 0.000 0.213 186 G HA3 0.594 nan 3.960 nan 0.000 0.213 186 G C -2.842 172.152 174.900 0.157 0.000 1.406 186 G CA -1.104 44.117 45.100 0.201 0.000 1.049 186 G HN -0.080 8.306 8.290 0.160 0.000 0.573 187 P HA 0.119 nan 4.420 nan 0.000 0.280 187 P C -1.659 175.652 177.300 0.018 0.000 1.244 187 P CA -0.110 63.094 63.100 0.174 0.000 0.784 187 P CB 0.728 32.582 31.700 0.257 0.000 0.913 188 V N -3.206 116.765 119.914 0.095 0.000 2.555 188 V HA 0.441 nan 4.120 nan 0.000 0.302 188 V C -0.029 176.087 176.094 0.037 0.000 1.038 188 V CA -2.776 59.512 62.300 -0.021 0.000 0.887 188 V CB 2.164 34.019 31.823 0.053 0.000 0.991 188 V HN 0.308 8.645 8.190 0.245 0.000 0.434 189 H N 7.025 126.041 119.070 -0.090 0.000 3.327 189 H HA -0.128 nan 4.556 nan 0.000 0.229 189 H C -0.391 175.065 175.328 0.213 0.000 0.895 189 H CA 1.376 57.412 56.048 -0.020 0.000 1.380 189 H CB -1.977 27.723 29.762 -0.104 0.000 1.545 189 H HN 0.296 8.433 8.280 -0.237 0.000 0.509 190 T N 6.818 121.750 114.554 0.631 0.000 2.963 190 T HA 0.216 nan 4.350 nan 0.000 0.328 190 T C -0.719 174.185 174.700 0.340 0.000 1.048 190 T CA -0.642 61.687 62.100 0.382 0.000 1.033 190 T CB 1.379 70.408 68.868 0.270 0.000 1.010 190 T HN -0.420 8.572 8.240 1.254 0.000 0.469 191 A N 7.880 130.869 122.820 0.281 0.000 1.917 191 A HA -0.265 nan 4.320 nan 0.000 0.219 191 A C 1.611 179.302 177.584 0.179 0.000 1.182 191 A CA 3.116 55.279 52.037 0.210 0.000 0.633 191 A CB -0.241 18.850 19.000 0.152 0.000 0.819 191 A HN 0.575 8.877 8.150 0.253 0.000 0.448 192 F N -1.715 118.243 119.950 0.013 0.000 2.202 192 F HA -0.274 nan 4.527 nan 0.000 0.301 192 F C 1.263 177.013 175.800 -0.084 0.000 1.082 192 F CA 0.976 58.962 58.000 -0.024 0.000 1.313 192 F CB -0.128 38.870 39.000 -0.002 0.000 1.024 192 F HN -0.154 8.338 8.300 0.330 0.006 0.495 193 M N -0.663 118.858 119.600 -0.133 0.000 2.065 193 M HA -0.495 nan 4.480 nan 0.000 0.259 193 M C 1.232 177.252 176.300 -0.467 0.000 1.069 193 M CA 4.005 59.082 55.300 -0.371 0.000 1.110 193 M CB -0.094 32.255 32.600 -0.417 0.000 1.328 193 M HN -0.416 7.739 8.290 0.028 0.151 0.405 194 E N -3.940 115.963 120.200 -0.495 0.000 2.478 194 E HA -0.201 nan 4.350 nan 0.000 0.198 194 E C 0.963 177.423 176.600 -0.233 0.000 1.046 194 E CA 2.051 58.204 56.400 -0.413 0.000 0.870 194 E CB -0.625 28.878 29.700 -0.328 0.000 0.818 194 E HN -0.336 7.755 8.360 -0.447 0.000 0.527 195 K N -3.162 117.133 120.400 -0.176 0.000 2.348 195 K HA 0.084 nan 4.320 nan 0.000 0.194 195 K C 1.271 177.778 176.600 -0.156 0.000 1.052 195 K CA -0.406 55.823 56.287 -0.096 0.000 1.004 195 K CB 0.854 33.387 32.500 0.054 0.000 0.873 195 K HN -0.570 7.371 8.250 -0.187 0.197 0.523 196 V N -1.935 117.790 119.914 -0.315 0.000 2.453 196 V HA -0.164 nan 4.120 nan 0.000 0.247 196 V C 0.945 176.911 176.094 -0.214 0.000 1.048 196 V CA 2.276 64.368 62.300 -0.347 0.000 1.049 196 V CB 0.333 31.836 31.823 -0.534 0.000 0.672 196 V HN -0.296 7.565 8.190 -0.384 0.099 0.457 197 L N -2.725 118.357 121.223 -0.234 0.000 2.477 197 L HA -0.019 nan 4.340 nan 0.000 0.272 197 L C -0.131 176.601 176.870 -0.231 0.000 1.157 197 L CA 0.900 55.611 54.840 -0.216 0.000 0.889 197 L CB -0.385 41.515 42.059 -0.265 0.000 1.158 197 L HN -0.836 7.225 8.230 -0.282 0.000 0.473 198 G N 3.211 111.870 108.800 -0.235 0.000 2.486 198 G HA2 -0.148 nan 3.960 nan 0.000 0.220 198 G HA3 -0.148 nan 3.960 nan 0.000 0.220 198 G C -1.357 173.487 174.900 -0.093 0.000 1.313 198 G CA -0.736 44.227 45.100 -0.229 0.000 1.187 198 G HN -0.130 8.045 8.290 -0.192 0.000 0.599 199 S N 2.870 118.538 115.700 -0.055 0.000 2.620 199 S HA 0.272 nan 4.470 nan 0.000 0.244 199 S C -1.842 172.912 174.600 0.258 0.000 1.192 199 S CA -1.486 56.790 58.200 0.127 0.000 1.148 199 S CB 2.968 66.303 63.200 0.225 0.000 1.106 199 S HN 0.132 8.317 8.310 -0.209 0.000 0.474 200 P HA 0.080 nan 4.420 nan 0.000 0.214 200 P C 1.275 178.781 177.300 0.343 0.000 1.110 200 P CA 0.430 63.816 63.100 0.478 0.000 0.659 200 P CB 0.405 32.286 31.700 0.303 0.000 0.803 201 E N -1.308 118.972 120.200 0.134 0.000 2.132 201 E HA -0.422 nan 4.350 nan 0.000 0.218 201 E C 1.790 178.397 176.600 0.011 0.000 1.058 201 E CA 3.799 60.200 56.400 0.001 0.000 0.882 201 E CB -1.853 27.851 29.700 0.007 0.000 0.774 201 E HN 0.445 8.887 8.360 0.137 0.000 0.467 202 E N -2.132 118.107 120.200 0.066 0.000 2.114 202 E HA -0.300 nan 4.350 nan 0.000 0.199 202 E C 2.086 178.735 176.600 0.082 0.000 1.008 202 E CA 2.554 58.993 56.400 0.065 0.000 0.810 202 E CB -1.099 28.647 29.700 0.077 0.000 0.739 202 E HN 0.405 8.815 8.360 0.083 0.000 0.456 203 V N -0.548 119.464 119.914 0.163 0.000 2.407 203 V HA -0.201 nan 4.120 nan 0.000 0.245 203 V C 2.689 178.856 176.094 0.122 0.000 1.041 203 V CA 3.293 65.721 62.300 0.213 0.000 1.040 203 V CB -0.422 31.661 31.823 0.433 0.000 0.671 203 V HN -0.419 7.888 8.190 0.218 0.013 0.455 204 L N 0.403 121.584 121.223 -0.070 0.000 2.079 204 L HA -0.322 nan 4.340 nan 0.000 0.210 204 L C 1.586 178.341 176.870 -0.191 0.000 1.081 204 L CA 3.002 57.593 54.840 -0.416 0.000 0.752 204 L CB -0.316 41.218 42.059 -0.873 0.000 0.896 204 L HN -0.195 7.948 8.230 -0.011 0.080 0.433 205 D N -3.265 117.072 120.400 -0.106 0.000 2.336 205 D HA -0.077 nan 4.640 nan 0.000 0.229 205 D C 1.086 177.371 176.300 -0.024 0.000 1.061 205 D CA 1.524 55.486 54.000 -0.063 0.000 0.875 205 D CB -0.372 40.401 40.800 -0.046 0.000 0.904 205 D HN -0.166 8.152 8.370 -0.087 0.000 0.525 206 R N -2.755 117.743 120.500 -0.004 0.000 2.600 206 R HA 0.267 nan 4.340 nan 0.000 0.392 206 R C -1.255 175.064 176.300 0.032 0.000 1.032 206 R CA -0.325 55.785 56.100 0.016 0.000 1.139 206 R CB 1.592 31.908 30.300 0.026 0.000 1.400 206 R HN -0.256 7.816 8.270 -0.004 0.196 0.566 207 T N -1.947 112.628 114.554 0.035 0.000 2.637 207 T HA 0.239 nan 4.350 nan 0.000 0.303 207 T C -2.231 172.501 174.700 0.055 0.000 1.288 207 T CA -1.201 60.941 62.100 0.069 0.000 1.040 207 T CB 1.635 70.582 68.868 0.133 0.000 1.644 207 T HN -0.677 7.568 8.240 0.008 0.000 0.480 208 D N -0.107 120.350 120.400 0.095 0.000 2.299 208 D HA 0.254 nan 4.640 nan 0.000 0.243 208 D C 0.524 176.873 176.300 0.081 0.000 0.982 208 D CA -1.312 52.729 54.000 0.068 0.000 0.924 208 D CB 2.131 42.997 40.800 0.109 0.000 1.238 208 D HN 0.254 8.705 8.370 0.134 0.000 0.484 209 I N 0.366 120.903 120.570 -0.054 0.000 2.530 209 I HA -0.381 nan 4.170 nan 0.000 0.257 209 I C 0.763 176.878 176.117 -0.004 0.000 1.179 209 I CA 1.925 63.181 61.300 -0.073 0.000 1.440 209 I CB 0.334 38.189 38.000 -0.241 0.000 1.087 209 I HN 0.616 8.765 8.210 -0.102 0.000 0.440 210 H N -2.434 116.744 119.070 0.181 0.000 2.448 210 H HA 0.009 nan 4.556 nan 0.000 0.292 210 H C 2.420 177.905 175.328 0.261 0.000 1.035 210 H CA 3.262 59.422 56.048 0.186 0.000 1.349 210 H CB -0.457 29.365 29.762 0.100 0.000 1.425 210 H HN -0.427 7.908 8.280 -0.066 -0.094 0.539 211 T N 3.602 118.376 114.554 0.367 0.000 2.896 211 T HA -0.186 nan 4.350 nan 0.000 0.263 211 T C 1.449 176.426 174.700 0.461 0.000 1.050 211 T CA 4.648 66.983 62.100 0.391 0.000 1.140 211 T CB -0.331 68.725 68.868 0.313 0.000 0.877 211 T HN -0.504 8.110 8.240 0.317 -0.185 0.457 212 F N 2.334 122.435 119.950 0.252 0.000 2.095 212 F HA -0.439 nan 4.527 nan 0.000 0.298 212 F C 0.952 176.915 175.800 0.272 0.000 1.104 212 F CA 3.371 61.519 58.000 0.246 0.000 1.232 212 F CB 0.087 39.186 39.000 0.164 0.000 0.987 212 F HN 0.140 8.731 8.300 0.484 0.000 0.475 213 H N -0.586 118.628 119.070 0.240 0.000 2.422 213 H HA -0.321 nan 4.556 nan 0.000 0.298 213 H C 2.449 177.890 175.328 0.188 0.000 1.098 213 H CA 4.234 60.360 56.048 0.130 0.000 1.315 213 H CB 0.162 30.011 29.762 0.146 0.000 1.382 213 H HN -0.338 8.257 8.280 0.524 0.000 0.523 214 R N -1.745 118.913 120.500 0.263 0.000 2.115 214 R HA -0.252 nan 4.340 nan 0.000 0.226 214 R C 2.287 178.790 176.300 0.338 0.000 1.100 214 R CA 2.121 58.440 56.100 0.366 0.000 0.980 214 R CB -0.820 29.752 30.300 0.453 0.000 0.875 214 R HN -0.591 7.779 8.270 0.378 0.127 0.445 215 F N 2.375 122.162 119.950 -0.270 0.000 2.134 215 F HA -0.290 nan 4.527 nan 0.000 0.299 215 F C 1.395 176.948 175.800 -0.413 0.000 1.097 215 F CA 1.565 59.040 58.000 -0.875 0.000 1.264 215 F CB -0.600 37.915 39.000 -0.809 0.000 1.001 215 F HN 0.041 8.343 8.300 0.170 0.100 0.479 216 Y N -0.219 119.807 120.300 -0.456 0.000 2.145 216 Y HA -0.599 nan 4.550 nan 0.000 0.286 216 Y C 1.733 177.441 175.900 -0.320 0.000 1.145 216 Y CA 4.541 62.348 58.100 -0.488 0.000 1.148 216 Y CB 0.069 38.254 38.460 -0.459 0.000 0.981 216 Y HN -0.017 8.158 8.280 -0.175 0.000 0.507 217 Q N -2.022 117.781 119.800 0.005 0.000 2.096 217 Q HA -0.497 nan 4.340 nan 0.000 0.204 217 Q C 2.218 178.175 176.000 -0.072 0.000 0.982 217 Q CA 3.272 59.087 55.803 0.020 0.000 0.850 217 Q CB -0.143 28.701 28.738 0.177 0.000 0.901 217 Q HN -0.460 7.763 8.270 0.032 0.066 0.422 218 Y N 1.257 121.499 120.300 -0.096 0.000 2.181 218 Y HA -0.381 nan 4.550 nan 0.000 0.288 218 Y C 1.613 177.417 175.900 -0.159 0.000 1.146 218 Y CA 3.178 61.215 58.100 -0.105 0.000 1.164 218 Y CB 0.008 38.533 38.460 0.108 0.000 0.982 218 Y HN -0.082 8.243 8.280 0.198 0.075 0.515 219 L N -1.776 119.131 121.223 -0.527 0.000 2.046 219 L HA -0.544 nan 4.340 nan 0.000 0.208 219 L C 2.050 178.582 176.870 -0.563 0.000 1.077 219 L CA 2.922 57.373 54.840 -0.649 0.000 0.747 219 L CB -0.684 40.940 42.059 -0.726 0.000 0.896 219 L HN 0.138 8.122 8.230 -0.411 0.000 0.432 220 A N -1.128 121.377 122.820 -0.525 0.000 1.877 220 A HA -0.417 nan 4.320 nan 0.000 0.216 220 A C 1.769 179.191 177.584 -0.271 0.000 1.186 220 A CA 3.308 55.110 52.037 -0.391 0.000 0.620 220 A CB -1.175 17.626 19.000 -0.330 0.000 0.822 220 A HN 0.099 7.910 8.150 -0.565 0.000 0.443 221 H N -1.044 117.820 119.070 -0.344 0.000 2.387 221 H HA -0.299 nan 4.556 nan 0.000 0.299 221 H C 2.168 177.314 175.328 -0.304 0.000 1.090 221 H CA 3.503 59.382 56.048 -0.282 0.000 1.332 221 H CB 0.200 29.793 29.762 -0.282 0.000 1.386 221 H HN -0.223 7.945 8.280 -0.186 0.000 0.516 222 S N -0.628 114.750 115.700 -0.537 0.000 2.368 222 S HA -0.366 nan 4.470 nan 0.000 0.225 222 S C 2.038 176.448 174.600 -0.317 0.000 1.030 222 S CA 3.432 61.321 58.200 -0.519 0.000 0.999 222 S CB -0.287 62.484 63.200 -0.714 0.000 0.844 222 S HN 0.124 7.984 8.310 -0.586 0.098 0.459 223 K N 0.803 121.025 120.400 -0.297 0.000 2.097 223 K HA -0.380 nan 4.320 nan 0.000 0.206 223 K C 2.765 179.310 176.600 -0.092 0.000 1.049 223 K CA 3.291 59.478 56.287 -0.167 0.000 0.933 223 K CB -0.254 32.133 32.500 -0.188 0.000 0.717 223 K HN -0.329 7.703 8.250 -0.362 0.000 0.442 224 Q N -0.995 118.702 119.800 -0.170 0.000 2.020 224 Q HA -0.237 nan 4.340 nan 0.000 0.202 224 Q C 2.497 178.425 176.000 -0.119 0.000 0.982 224 Q CA 2.717 58.437 55.803 -0.139 0.000 0.838 224 Q CB -0.381 28.253 28.738 -0.172 0.000 0.899 224 Q HN -0.607 7.421 8.270 -0.240 0.098 0.423 225 V N 0.676 120.474 119.914 -0.194 0.000 2.332 225 V HA -0.415 nan 4.120 nan 0.000 0.248 225 V C 2.025 178.126 176.094 0.012 0.000 1.055 225 V CA 4.243 66.486 62.300 -0.096 0.000 1.038 225 V CB -0.997 30.764 31.823 -0.103 0.000 0.651 225 V HN -0.427 7.558 8.190 -0.342 0.000 0.450 226 F N 0.012 119.893 119.950 -0.116 0.000 2.102 226 F HA -0.455 nan 4.527 nan 0.000 0.298 226 F C 1.672 177.432 175.800 -0.066 0.000 1.105 226 F CA 3.649 61.595 58.000 -0.090 0.000 1.239 226 F CB 0.200 39.148 39.000 -0.088 0.000 0.991 226 F HN -0.263 8.107 8.300 0.117 0.000 0.474 227 R N -1.128 119.408 120.500 0.061 0.000 2.073 227 R HA -0.431 nan 4.340 nan 0.000 0.234 227 R C 1.622 177.893 176.300 -0.048 0.000 1.134 227 R CA 3.338 59.452 56.100 0.024 0.000 0.952 227 R CB 0.100 30.425 30.300 0.042 0.000 0.850 227 R HN -0.430 7.920 8.270 0.133 0.000 0.433 228 E N -4.240 115.921 120.200 -0.065 0.000 2.502 228 E HA -0.121 nan 4.350 nan 0.000 0.194 228 E C 0.211 176.742 176.600 -0.115 0.000 1.062 228 E CA 1.528 57.882 56.400 -0.077 0.000 0.867 228 E CB 0.350 30.008 29.700 -0.069 0.000 0.888 228 E HN -0.072 8.256 8.360 -0.053 0.000 0.510 229 A N -2.461 120.260 122.820 -0.165 0.000 2.733 229 A HA 0.191 nan 4.320 nan 0.000 0.232 229 A C -0.973 176.439 177.584 -0.287 0.000 1.251 229 A CA -0.300 51.627 52.037 -0.184 0.000 1.015 229 A CB 0.761 19.681 19.000 -0.134 0.000 1.291 229 A HN -0.504 7.363 8.150 -0.189 0.170 0.595 230 A N -0.544 121.923 122.820 -0.588 0.000 2.511 230 A HA -0.062 nan 4.320 nan 0.000 0.242 230 A C -0.753 176.381 177.584 -0.751 0.000 1.069 230 A CA 0.490 51.947 52.037 -0.966 0.000 0.763 230 A CB 0.351 18.076 19.000 -2.125 0.000 1.001 230 A HN -0.162 7.545 8.150 -0.596 0.085 0.498 231 Q N 1.033 120.583 119.800 -0.417 0.000 2.193 231 Q HA 0.143 nan 4.340 nan 0.000 0.246 231 Q C 0.049 175.988 176.000 -0.102 0.000 0.959 231 Q CA -1.306 54.386 55.803 -0.186 0.000 0.904 231 Q CB 2.499 31.190 28.738 -0.078 0.000 1.238 231 Q HN 0.245 8.311 8.270 -0.340 0.000 0.469 232 N N 2.580 121.270 118.700 -0.016 0.000 2.520 232 N HA 0.145 nan 4.740 nan 0.000 0.273 232 N C -0.893 174.582 175.510 -0.059 0.000 1.155 232 N CA -0.982 52.066 53.050 -0.002 0.000 0.967 232 N CB -0.512 37.974 38.487 -0.001 0.000 1.092 232 N HN 0.324 8.694 8.380 -0.017 0.000 0.457 233 P HA -0.191 nan 4.420 nan 0.000 0.219 233 P C 1.387 178.600 177.300 -0.146 0.000 1.146 233 P CA 2.605 65.562 63.100 -0.238 0.000 0.808 233 P CB 0.291 31.556 31.700 -0.726 0.000 0.779 234 E N -3.146 116.990 120.200 -0.107 0.000 2.150 234 E HA -0.237 nan 4.350 nan 0.000 0.193 234 E C 2.526 179.123 176.600 -0.005 0.000 0.985 234 E CA 3.511 59.892 56.400 -0.033 0.000 0.814 234 E CB -0.658 29.034 29.700 -0.013 0.000 0.752 234 E HN 0.666 8.925 8.360 -0.120 0.028 0.466 235 E N 0.169 120.366 120.200 -0.006 0.000 2.072 235 E HA -0.222 nan 4.350 nan 0.000 0.190 235 E C 2.320 178.942 176.600 0.036 0.000 0.982 235 E CA 2.770 59.176 56.400 0.011 0.000 0.803 235 E CB 0.127 29.829 29.700 0.004 0.000 0.755 235 E HN -0.393 7.817 8.360 -0.021 0.138 0.453 236 V N -0.091 119.852 119.914 0.048 0.000 2.270 236 V HA -0.346 nan 4.120 nan 0.000 0.245 236 V C 1.927 178.153 176.094 0.221 0.000 1.043 236 V CA 4.038 66.407 62.300 0.114 0.000 1.014 236 V CB -0.622 31.275 31.823 0.122 0.000 0.645 236 V HN -0.493 7.709 8.190 0.020 0.000 0.447 237 A N -2.209 120.704 122.820 0.155 0.000 1.986 237 A HA -0.361 nan 4.320 nan 0.000 0.220 237 A C 2.025 179.692 177.584 0.138 0.000 1.171 237 A CA 3.262 55.378 52.037 0.131 0.000 0.640 237 A CB -0.715 18.283 19.000 -0.002 0.000 0.811 237 A HN 0.279 8.365 8.150 0.071 0.106 0.451 238 E N -2.591 117.658 120.200 0.081 0.000 2.208 238 E HA -0.170 nan 4.350 nan 0.000 0.193 238 E C 2.206 178.825 176.600 0.032 0.000 0.988 238 E CA 2.195 58.620 56.400 0.043 0.000 0.828 238 E CB -0.090 29.624 29.700 0.023 0.000 0.763 238 E HN -0.518 7.863 8.360 0.066 0.019 0.478 239 V N 0.606 120.545 119.914 0.043 0.000 2.427 239 V HA -0.369 nan 4.120 nan 0.000 0.248 239 V C 1.663 177.667 176.094 -0.151 0.000 1.051 239 V CA 3.892 66.152 62.300 -0.066 0.000 1.048 239 V CB -0.931 30.843 31.823 -0.083 0.000 0.666 239 V HN -0.153 7.944 8.190 0.088 0.145 0.456 240 F N -1.271 118.597 119.950 -0.137 0.000 2.161 240 F HA -0.402 nan 4.527 nan 0.000 0.300 240 F C 1.919 177.605 175.800 -0.189 0.000 1.089 240 F CA 4.884 62.787 58.000 -0.161 0.000 1.282 240 F CB -0.471 38.455 39.000 -0.122 0.000 1.010 240 F HN -0.745 7.662 8.300 0.328 0.089 0.485 241 L N -1.848 119.390 121.223 0.025 0.000 2.156 241 L HA -0.362 nan 4.340 nan 0.000 0.208 241 L C 1.970 178.792 176.870 -0.080 0.000 1.095 241 L CA 3.686 58.503 54.840 -0.039 0.000 0.770 241 L CB -0.339 41.705 42.059 -0.025 0.000 0.914 241 L HN -0.498 7.659 8.230 0.069 0.114 0.439 242 T N 1.606 116.079 114.554 -0.136 0.000 2.777 242 T HA -0.339 nan 4.350 nan 0.000 0.266 242 T C 1.657 176.156 174.700 -0.334 0.000 1.040 242 T CA 4.761 66.752 62.100 -0.182 0.000 1.141 242 T CB -0.619 68.144 68.868 -0.175 0.000 0.868 242 T HN -0.334 7.728 8.240 -0.123 0.104 0.444 243 A N 1.210 123.677 122.820 -0.588 0.000 1.858 243 A HA -0.171 nan 4.320 nan 0.000 0.216 243 A C 2.185 179.597 177.584 -0.287 0.000 1.190 243 A CA 2.888 54.457 52.037 -0.780 0.000 0.617 243 A CB -0.941 17.538 19.000 -0.869 0.000 0.827 243 A HN -0.175 7.649 8.150 -0.543 0.000 0.443 244 L N -2.326 118.795 121.223 -0.170 0.000 2.129 244 L HA -0.344 nan 4.340 nan 0.000 0.212 244 L C 1.703 178.567 176.870 -0.011 0.000 1.087 244 L CA 2.733 57.544 54.840 -0.048 0.000 0.757 244 L CB 0.205 42.251 42.059 -0.021 0.000 0.896 244 L HN -0.096 8.021 8.230 -0.188 0.000 0.434 245 R N -4.256 116.226 120.500 -0.030 0.000 2.290 245 R HA 0.010 nan 4.340 nan 0.000 0.197 245 R C -0.493 175.792 176.300 -0.025 0.000 0.913 245 R CA -0.377 55.724 56.100 0.003 0.000 1.040 245 R CB 0.733 31.047 30.300 0.024 0.000 0.992 245 R HN -0.420 7.684 8.270 -0.072 0.123 0.500 246 A N 2.644 125.430 122.820 -0.057 0.000 2.520 246 A HA 0.091 nan 4.320 nan 0.000 0.245 246 A C -1.177 176.368 177.584 -0.066 0.000 1.072 246 A CA -1.703 50.313 52.037 -0.035 0.000 0.761 246 A CB -0.418 18.589 19.000 0.012 0.000 1.004 246 A HN -0.548 7.428 8.150 -0.095 0.116 0.499 247 P HA -0.137 nan 4.420 nan 0.000 0.216 247 P C 0.217 177.444 177.300 -0.122 0.000 1.153 247 P CA 1.645 64.709 63.100 -0.060 0.000 0.848 247 P CB 0.346 32.036 31.700 -0.016 0.000 0.787 248 K N -0.645 119.706 120.400 -0.082 0.000 2.624 248 K HA 0.324 nan 4.320 nan 0.000 0.200 248 K C -2.162 174.417 176.600 -0.036 0.000 1.036 248 K CA -2.208 54.035 56.287 -0.073 0.000 1.029 248 K CB 0.717 33.219 32.500 0.003 0.000 1.317 248 K HN -0.370 7.858 8.250 -0.038 0.000 0.555 249 P HA 0.060 nan 4.420 nan 0.000 0.274 249 P C -0.244 177.095 177.300 0.065 0.000 1.231 249 P CA -0.490 62.669 63.100 0.098 0.000 0.790 249 P CB 0.803 32.563 31.700 0.099 0.000 0.951 250 T N -2.663 111.872 114.554 -0.032 0.000 2.824 250 T HA 0.174 nan 4.350 nan 0.000 0.277 250 T C 1.423 176.017 174.700 -0.177 0.000 0.975 250 T CA -1.286 60.702 62.100 -0.186 0.000 0.966 250 T CB 1.973 70.610 68.868 -0.384 0.000 1.054 250 T HN -0.316 7.922 8.240 -0.004 0.000 0.533 251 L N 0.259 121.388 121.223 -0.157 0.000 2.156 251 L HA 0.050 nan 4.340 nan 0.000 0.208 251 L C -0.425 176.319 176.870 -0.210 0.000 1.095 251 L CA 1.980 56.748 54.840 -0.120 0.000 0.770 251 L CB 0.429 42.437 42.059 -0.086 0.000 0.914 251 L HN 0.388 8.533 8.230 -0.142 0.000 0.439 252 R N -5.679 114.603 120.500 -0.364 0.000 2.621 252 R HA 0.472 nan 4.340 nan 0.000 0.292 252 R C -1.298 174.548 176.300 -0.757 0.000 0.969 252 R CA -1.152 54.640 56.100 -0.514 0.000 0.887 252 R CB 2.453 32.413 30.300 -0.567 0.000 1.180 252 R HN -0.687 7.351 8.270 -0.357 0.017 0.450 253 Y N 2.730 122.746 120.300 -0.473 0.000 2.338 253 Y HA 0.207 nan 4.550 nan 0.000 0.333 253 Y C -1.814 173.820 175.900 -0.443 0.000 0.968 253 Y CA -1.414 56.492 58.100 -0.323 0.000 1.123 253 Y CB 3.350 41.660 38.460 -0.249 0.000 1.165 253 Y HN 0.512 8.535 8.280 -0.429 0.000 0.452 254 F N 3.484 123.456 119.950 0.037 0.000 2.404 254 F HA 0.216 nan 4.527 nan 0.000 0.354 254 F C 0.893 176.715 175.800 0.037 0.000 1.122 254 F CA -0.448 57.565 58.000 0.023 0.000 1.080 254 F CB 0.486 39.493 39.000 0.013 0.000 1.131 254 F HN 0.043 8.508 8.300 0.275 0.000 0.471 255 T N -0.658 113.995 114.554 0.165 0.000 3.035 255 T HA -0.131 nan 4.350 nan 0.000 0.268 255 T C -0.170 174.599 174.700 0.114 0.000 1.109 255 T CA 0.981 63.146 62.100 0.108 0.000 1.119 255 T CB 0.168 69.080 68.868 0.074 0.000 0.900 255 T HN 0.298 8.621 8.240 0.138 0.000 0.503 256 T N 0.669 115.318 114.554 0.158 0.000 2.868 256 T HA 0.185 nan 4.350 nan 0.000 0.306 256 T C -1.592 173.157 174.700 0.082 0.000 1.224 256 T CA -0.525 61.631 62.100 0.093 0.000 1.012 256 T CB 1.210 70.125 68.868 0.080 0.000 1.221 256 T HN -0.584 7.748 8.240 0.235 0.049 0.499 257 E N 4.516 124.710 120.200 -0.010 0.000 2.498 257 E HA 0.194 nan 4.350 nan 0.000 0.203 257 E C 1.141 177.673 176.600 -0.113 0.000 1.013 257 E CA 0.294 56.658 56.400 -0.061 0.000 0.927 257 E CB -0.289 29.373 29.700 -0.063 0.000 1.012 257 E HN 0.246 8.588 8.360 -0.031 0.000 0.482 258 R N 1.185 121.569 120.500 -0.192 0.000 2.152 258 R HA -0.246 nan 4.340 nan 0.000 0.232 258 R C 1.463 177.545 176.300 -0.363 0.000 1.117 258 R CA 2.427 58.324 56.100 -0.339 0.000 0.981 258 R CB -0.672 29.314 30.300 -0.523 0.000 0.870 258 R HN -0.549 7.615 8.270 -0.176 0.000 0.451 259 F N -4.277 115.665 119.950 -0.014 0.000 2.765 259 F HA 0.129 nan 4.527 nan 0.000 0.302 259 F C 0.129 175.907 175.800 -0.038 0.000 1.111 259 F CA -0.852 57.151 58.000 0.005 0.000 1.359 259 F CB -0.392 38.635 39.000 0.045 0.000 1.097 259 F HN -0.435 7.802 8.300 -0.057 0.029 0.577 260 L N -0.338 120.895 121.223 0.016 0.000 2.141 260 L HA -0.201 nan 4.340 nan 0.000 0.209 260 L C -0.658 176.191 176.870 -0.035 0.000 1.094 260 L CA 4.832 59.618 54.840 -0.090 0.000 0.763 260 L CB -2.539 39.396 42.059 -0.207 0.000 0.908 260 L HN -0.597 7.549 8.230 -0.035 0.063 0.437 261 P HA -0.152 nan 4.420 nan 0.000 0.217 261 P C 1.173 178.510 177.300 0.062 0.000 1.151 261 P CA 2.675 65.783 63.100 0.014 0.000 0.828 261 P CB -0.454 31.250 31.700 0.006 0.000 0.788 262 L N -3.279 118.013 121.223 0.116 0.000 2.275 262 L HA -0.138 nan 4.340 nan 0.000 0.215 262 L C 0.974 177.960 176.870 0.193 0.000 1.119 262 L CA 2.012 56.966 54.840 0.191 0.000 0.790 262 L CB -0.329 41.891 42.059 0.267 0.000 0.919 262 L HN -0.260 8.043 8.230 0.122 0.000 0.443 263 L N -3.347 117.940 121.223 0.107 0.000 2.209 263 L HA -0.151 nan 4.340 nan 0.000 0.207 263 L C 1.832 178.712 176.870 0.016 0.000 1.094 263 L CA 1.661 56.524 54.840 0.037 0.000 0.790 263 L CB -0.130 41.924 42.059 -0.008 0.000 0.932 263 L HN -0.747 7.386 8.230 0.088 0.150 0.447 264 R N -0.535 119.976 120.500 0.018 0.000 2.066 264 R HA -0.305 nan 4.340 nan 0.000 0.232 264 R C 2.298 178.619 176.300 0.035 0.000 1.131 264 R CA 2.557 58.662 56.100 0.009 0.000 0.955 264 R CB -0.210 30.090 30.300 -0.002 0.000 0.851 264 R HN -0.557 7.629 8.270 0.020 0.096 0.432 265 M N -3.895 115.746 119.600 0.069 0.000 2.549 265 M HA -0.167 nan 4.480 nan 0.000 0.260 265 M C 0.778 177.147 176.300 0.114 0.000 1.076 265 M CA 2.784 58.138 55.300 0.090 0.000 1.090 265 M CB -0.222 32.444 32.600 0.111 0.000 1.418 265 M HN -0.685 7.651 8.290 0.077 0.000 0.486 266 R N -1.929 118.628 120.500 0.095 0.000 2.200 266 R HA -0.141 nan 4.340 nan 0.000 0.208 266 R C 0.917 177.227 176.300 0.016 0.000 1.033 266 R CA 2.145 58.272 56.100 0.044 0.000 1.000 266 R CB 0.281 30.516 30.300 -0.110 0.000 0.906 266 R HN -0.723 7.398 8.270 0.077 0.195 0.462 267 L N -2.797 118.436 121.223 0.017 0.000 2.500 267 L HA 0.155 nan 4.340 nan 0.000 0.219 267 L C 0.642 177.524 176.870 0.019 0.000 1.057 267 L CA 1.310 56.156 54.840 0.011 0.000 0.854 267 L CB 0.676 42.735 42.059 -0.000 0.000 1.078 267 L HN -0.377 7.718 8.230 0.021 0.147 0.480 268 D N 0.186 120.601 120.400 0.025 0.000 2.311 268 D HA -0.173 nan 4.640 nan 0.000 0.212 268 D C -0.472 175.846 176.300 0.030 0.000 0.972 268 D CA 2.474 56.489 54.000 0.025 0.000 0.887 268 D CB -0.031 40.785 40.800 0.027 0.000 0.915 268 D HN -0.490 7.897 8.370 0.028 0.000 0.497 269 D N -3.299 117.124 120.400 0.039 0.000 2.363 269 D HA 0.420 nan 4.640 nan 0.000 0.258 269 D C -1.453 174.872 176.300 0.042 0.000 1.259 269 D CA -3.003 51.023 54.000 0.043 0.000 0.921 269 D CB 0.607 41.442 40.800 0.059 0.000 1.201 269 D HN -0.723 7.619 8.370 0.044 0.055 0.524 270 P HA -0.037 nan 4.420 nan 0.000 0.225 270 P C -0.253 177.063 177.300 0.027 0.000 1.148 270 P CA 1.467 64.581 63.100 0.024 0.000 0.779 270 P CB -0.012 31.699 31.700 0.017 0.000 0.780 271 S N -2.957 112.761 115.700 0.030 0.000 2.515 271 S HA -0.149 nan 4.470 nan 0.000 0.231 271 S C 1.347 175.972 174.600 0.042 0.000 0.987 271 S CA 0.158 58.376 58.200 0.029 0.000 0.936 271 S CB 0.202 63.416 63.200 0.025 0.000 0.766 271 S HN -0.314 7.971 8.310 0.031 0.044 0.528 272 G N 1.518 110.355 108.800 0.061 0.000 2.184 272 G HA2 -0.448 nan 3.960 nan 0.000 0.264 272 G HA3 -0.448 nan 3.960 nan 0.000 0.264 272 G C 0.544 175.518 174.900 0.123 0.000 0.975 272 G CA 0.798 45.958 45.100 0.100 0.000 0.642 272 G HN -0.068 8.087 8.290 0.058 0.169 0.536 273 S N 2.512 118.261 115.700 0.081 0.000 2.343 273 S HA -0.503 nan 4.470 nan 0.000 0.219 273 S C 1.811 176.455 174.600 0.074 0.000 1.033 273 S CA 3.850 62.088 58.200 0.064 0.000 1.014 273 S CB -0.184 63.039 63.200 0.038 0.000 0.915 273 S HN -0.560 7.752 8.310 0.064 0.036 0.435 274 N N 1.700 120.450 118.700 0.083 0.000 2.036 274 N HA -0.323 nan 4.740 nan 0.000 0.195 274 N C 1.501 177.069 175.510 0.097 0.000 1.037 274 N CA 2.992 56.090 53.050 0.080 0.000 0.855 274 N CB -0.607 37.929 38.487 0.082 0.000 1.033 274 N HN 0.026 8.798 8.380 0.077 -0.346 0.423 275 Y N 0.924 121.253 120.300 0.047 0.000 2.097 275 Y HA -0.415 nan 4.550 nan 0.000 0.282 275 Y C 1.634 177.577 175.900 0.071 0.000 1.152 275 Y CA 3.876 62.012 58.100 0.060 0.000 1.136 275 Y CB -0.024 38.474 38.460 0.063 0.000 0.975 275 Y HN -0.402 8.034 8.280 0.260 0.000 0.498 276 V N -2.140 117.809 119.914 0.058 0.000 2.469 276 V HA -0.573 nan 4.120 nan 0.000 0.251 276 V C 2.384 178.453 176.094 -0.043 0.000 1.064 276 V CA 4.285 66.580 62.300 -0.008 0.000 1.066 276 V CB -1.331 30.544 31.823 0.085 0.000 0.667 276 V HN -0.159 8.169 8.190 0.230 0.000 0.461 277 T N 0.972 115.513 114.554 -0.022 0.000 2.770 277 T HA -0.217 nan 4.350 nan 0.000 0.263 277 T C 1.331 176.032 174.700 0.003 0.000 1.039 277 T CA 4.651 66.755 62.100 0.007 0.000 1.142 277 T CB -0.485 68.389 68.868 0.010 0.000 0.868 277 T HN -0.223 7.917 8.240 0.000 0.101 0.435 278 A N 1.882 124.666 122.820 -0.060 0.000 1.877 278 A HA -0.219 nan 4.320 nan 0.000 0.216 278 A C 1.714 179.223 177.584 -0.125 0.000 1.186 278 A CA 3.192 55.187 52.037 -0.070 0.000 0.620 278 A CB -0.683 18.280 19.000 -0.062 0.000 0.822 278 A HN 0.273 8.384 8.150 -0.066 0.000 0.443 279 M N -1.911 117.509 119.600 -0.300 0.000 2.229 279 M HA -0.329 nan 4.480 nan 0.000 0.264 279 M C 1.470 177.698 176.300 -0.119 0.000 1.063 279 M CA 1.986 57.110 55.300 -0.293 0.000 1.114 279 M CB -0.434 31.815 32.600 -0.585 0.000 1.387 279 M HN 0.194 8.205 8.290 -0.464 0.000 0.420 280 H N 0.002 119.039 119.070 -0.055 0.000 2.363 280 H HA -0.261 nan 4.556 nan 0.000 0.301 280 H C 2.026 177.446 175.328 0.152 0.000 1.074 280 H CA 4.453 60.596 56.048 0.159 0.000 1.354 280 H CB 0.516 30.370 29.762 0.154 0.000 1.397 280 H HN -0.567 7.645 8.280 0.062 0.106 0.516 281 R N -0.988 119.602 120.500 0.149 0.000 2.096 281 R HA -0.256 nan 4.340 nan 0.000 0.235 281 R C 2.139 178.422 176.300 -0.029 0.000 1.127 281 R CA 2.850 59.009 56.100 0.098 0.000 0.968 281 R CB -0.035 30.317 30.300 0.086 0.000 0.861 281 R HN -0.253 8.110 8.270 0.156 0.000 0.440 282 E N -1.855 118.289 120.200 -0.095 0.000 2.152 282 E HA -0.146 nan 4.350 nan 0.000 0.192 282 E C 1.230 177.585 176.600 -0.409 0.000 0.983 282 E CA 2.375 58.685 56.400 -0.150 0.000 0.818 282 E CB 0.602 30.249 29.700 -0.087 0.000 0.758 282 E HN -0.364 7.950 8.360 -0.077 0.000 0.467 283 V N -2.019 117.533 119.914 -0.603 0.000 3.354 283 V HA -0.069 nan 4.120 nan 0.000 0.258 283 V C -0.432 175.053 176.094 -1.014 0.000 1.159 283 V CA 1.441 63.104 62.300 -1.062 0.000 1.125 283 V CB 0.662 31.853 31.823 -1.052 0.000 0.774 283 V HN -0.561 7.275 8.190 -0.441 0.089 0.464 284 F N 0.000 119.776 119.950 -0.291 0.000 2.286 284 F HA 0.000 nan 4.527 nan 0.000 0.279 284 F CA 0.000 57.878 58.000 -0.203 0.000 1.383 284 F CB 0.000 38.769 39.000 -0.386 0.000 1.145 284 F HN 0.000 8.109 8.300 -0.318 0.000 0.574