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 2ywm_1_A DATA FIRST_RESID 2 DATA SEQUENCE LLNLDVRXQL KELAQKEFKE PVSIKLFSQA IGCESCQTAE ELLKETVEVI DATA SEQUENCE GEAVGQDKIK LDIYSPFTHK EETEKYGVDR VPTIVIEGDK DYGIRYIGLP DATA SEQUENCE AGLEFTTLIN GIFHVSQRKP QLSEKTLELL QVVDIPIEIW VFVTTSCGYC DATA SEQUENCE PSAAVXAWDF ALANDYITSK VIDASENQDL AEQFQVVGVP KIVINKGVAE DATA SEQUENCE FVGAQPENAF LGYIXAVYEK LKREKEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.785 176.870 -0.141 0.000 1.165 2 L CA 0.000 54.778 54.840 -0.104 0.000 0.813 2 L CB 0.000 41.991 42.059 -0.113 0.000 0.961 3 L N 3.465 124.610 121.223 -0.130 0.000 2.259 3 L HA 0.337 4.677 4.340 -0.000 0.000 0.288 3 L C -0.101 176.720 176.870 -0.083 0.000 1.051 3 L CA -0.491 54.264 54.840 -0.141 0.000 0.824 3 L CB 0.723 42.711 42.059 -0.119 0.000 1.206 3 L HN 0.262 nan 8.230 nan 0.000 0.429 4 N N 2.450 121.103 118.700 -0.078 0.000 2.347 4 N HA 0.060 4.800 4.740 -0.000 0.000 0.253 4 N C 0.793 176.284 175.510 -0.032 0.000 1.274 4 N CA -0.673 52.347 53.050 -0.049 0.000 0.941 4 N CB 0.610 39.069 38.487 -0.046 0.000 1.200 4 N HN 0.386 nan 8.380 nan 0.000 0.514 5 L N -0.397 120.813 121.223 -0.022 0.000 2.013 5 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 5 L C 1.247 178.114 176.870 -0.004 0.000 1.073 5 L CA 1.975 56.808 54.840 -0.011 0.000 0.753 5 L CB -0.986 41.068 42.059 -0.010 0.000 0.890 5 L HN 0.578 nan 8.230 nan 0.000 0.432 6 D N -0.914 119.482 120.400 -0.006 0.000 2.097 6 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 6 D C 2.287 178.596 176.300 0.014 0.000 0.989 6 D CA 1.791 55.793 54.000 0.003 0.000 0.827 6 D CB -0.222 40.578 40.800 -0.001 0.000 0.966 6 D HN 0.313 nan 8.370 nan 0.000 0.456 7 V N 1.494 121.410 119.914 0.004 0.000 2.295 7 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 7 V C 1.560 177.688 176.094 0.056 0.000 1.049 7 V CA 1.225 63.540 62.300 0.025 0.000 1.024 7 V CB -0.331 31.472 31.823 -0.034 0.000 0.648 7 V HN 0.156 nan 8.190 nan 0.000 0.447 11 L N 2.584 123.884 121.223 0.129 0.000 2.046 11 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 11 L C 1.985 178.942 176.870 0.145 0.000 1.077 11 L CA 2.106 57.048 54.840 0.169 0.000 0.747 11 L CB -0.276 41.891 42.059 0.181 0.000 0.896 11 L HN 0.078 nan 8.230 nan 0.000 0.432 12 K N -0.271 120.182 120.400 0.088 0.000 2.032 12 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 12 K C 1.921 178.543 176.600 0.035 0.000 1.048 12 K CA 2.023 58.341 56.287 0.051 0.000 0.927 12 K CB -0.234 32.282 32.500 0.027 0.000 0.712 12 K HN 0.669 nan 8.250 nan 0.000 0.441 13 E N 0.945 121.166 120.200 0.034 0.000 2.152 13 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 13 E C 2.142 178.740 176.600 -0.004 0.000 0.983 13 E CA 0.734 57.142 56.400 0.013 0.000 0.818 13 E CB -0.365 29.344 29.700 0.015 0.000 0.758 13 E HN 0.229 nan 8.360 nan 0.000 0.467 14 L N 1.048 122.290 121.223 0.031 0.000 2.046 14 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 14 L C 2.768 179.515 176.870 -0.205 0.000 1.077 14 L CA 1.271 56.107 54.840 -0.006 0.000 0.747 14 L CB -0.431 41.730 42.059 0.171 0.000 0.896 14 L HN 0.265 nan 8.230 nan 0.000 0.432 15 A N -0.667 122.120 122.820 -0.055 0.000 1.902 15 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 15 A C 2.137 179.650 177.584 -0.118 0.000 1.181 15 A CA 1.633 53.602 52.037 -0.114 0.000 0.623 15 A CB -0.498 18.575 19.000 0.122 0.000 0.818 15 A HN 0.517 nan 8.150 nan 0.000 0.443 16 Q N -0.785 118.977 119.800 -0.065 0.000 2.170 16 Q HA -0.185 4.155 4.340 -0.000 0.000 0.203 16 Q C 2.142 178.106 176.000 -0.061 0.000 0.976 16 Q CA 1.700 57.478 55.803 -0.041 0.000 0.858 16 Q CB -0.170 28.552 28.738 -0.027 0.000 0.907 16 Q HN 0.758 nan 8.270 nan 0.000 0.433 17 K N 0.242 120.578 120.400 -0.106 0.000 2.186 17 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 17 K C 1.466 177.964 176.600 -0.170 0.000 1.052 17 K CA 0.884 57.104 56.287 -0.112 0.000 0.965 17 K CB 0.449 32.892 32.500 -0.095 0.000 0.746 17 K HN 0.041 nan 8.250 nan 0.000 0.457 18 E N -0.273 119.728 120.200 -0.332 0.000 2.290 18 E HA 0.013 4.363 4.350 -0.000 0.000 0.197 18 E C 0.078 176.492 176.600 -0.310 0.000 0.948 18 E CA -0.087 56.054 56.400 -0.431 0.000 0.895 18 E CB -0.007 29.164 29.700 -0.882 0.000 0.865 18 E HN 0.107 nan 8.360 nan 0.000 0.486 19 F N 2.114 121.831 119.950 -0.388 0.000 2.553 19 F HA 0.014 4.541 4.527 -0.000 0.000 0.356 19 F C 1.413 177.176 175.800 -0.062 0.000 1.142 19 F CA 1.061 58.987 58.000 -0.123 0.000 1.322 19 F CB 0.713 39.693 39.000 -0.033 0.000 1.126 19 F HN -0.191 nan 8.300 nan 0.000 0.599 20 K N 1.378 121.509 120.400 -0.448 0.000 2.904 20 K HA 0.201 4.521 4.320 -0.000 0.000 0.257 20 K C -0.378 176.067 176.600 -0.257 0.000 1.834 20 K CA -0.427 55.724 56.287 -0.226 0.000 1.045 20 K CB 0.224 32.609 32.500 -0.190 0.000 2.283 20 K HN 0.417 nan 8.250 nan 0.000 0.397 21 E N 2.090 122.113 120.200 -0.295 0.000 2.371 21 E HA 0.236 4.586 4.350 -0.000 0.000 0.257 21 E C -2.404 174.082 176.600 -0.191 0.000 1.134 21 E CA -1.999 54.302 56.400 -0.165 0.000 0.919 21 E CB 0.492 30.131 29.700 -0.100 0.000 1.025 21 E HN 0.207 nan 8.360 nan 0.000 0.438 22 P HA 0.045 nan 4.420 nan 0.000 0.269 22 P C -0.748 176.611 177.300 0.098 0.000 1.215 22 P CA 0.052 63.237 63.100 0.141 0.000 0.780 22 P CB 0.578 32.349 31.700 0.119 0.000 0.898 23 V N 1.443 121.478 119.914 0.203 0.000 2.709 23 V HA 0.470 4.590 4.120 -0.000 0.000 0.308 23 V C -0.227 175.937 176.094 0.117 0.000 1.062 23 V CA -0.463 61.922 62.300 0.142 0.000 0.901 23 V CB 2.039 33.969 31.823 0.179 0.000 1.003 23 V HN 0.497 nan 8.190 nan 0.000 0.425 24 S N 5.017 120.760 115.700 0.072 0.000 2.454 24 S HA 0.783 5.253 4.470 -0.000 0.000 0.306 24 S C -0.894 173.713 174.600 0.012 0.000 1.100 24 S CA -0.490 57.737 58.200 0.045 0.000 1.087 24 S CB 0.652 63.882 63.200 0.049 0.000 1.019 24 S HN 0.543 nan 8.310 nan 0.000 0.480 25 I N 3.901 124.465 120.570 -0.011 0.000 2.436 25 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 25 I C -0.787 175.292 176.117 -0.063 0.000 1.010 25 I CA -0.859 60.416 61.300 -0.041 0.000 1.098 25 I CB 2.010 39.983 38.000 -0.045 0.000 1.266 25 I HN 0.422 nan 8.210 nan 0.000 0.434 26 K N 6.184 126.535 120.400 -0.082 0.000 2.292 26 K HA 0.597 4.917 4.320 -0.000 0.000 0.257 26 K C -1.180 175.339 176.600 -0.134 0.000 0.940 26 K CA -0.381 55.822 56.287 -0.139 0.000 0.811 26 K CB 2.046 34.400 32.500 -0.245 0.000 1.120 26 K HN 0.417 nan 8.250 nan 0.000 0.428 27 L N 4.685 125.771 121.223 -0.229 0.000 2.333 27 L HA 0.558 4.898 4.340 -0.000 0.000 0.280 27 L C -1.528 175.188 176.870 -0.256 0.000 1.004 27 L CA -0.672 54.097 54.840 -0.118 0.000 0.820 27 L CB 0.614 42.623 42.059 -0.084 0.000 1.247 27 L HN 0.563 nan 8.230 nan 0.000 0.416 28 F N 3.656 123.644 119.950 0.064 0.000 2.426 28 F HA 0.520 5.047 4.527 -0.000 0.000 0.348 28 F C 0.348 176.189 175.800 0.069 0.000 1.124 28 F CA -0.267 57.783 58.000 0.084 0.000 1.008 28 F CB 2.035 41.067 39.000 0.054 0.000 1.139 28 F HN 0.508 nan 8.300 nan 0.000 0.452 29 S N 2.853 118.664 115.700 0.184 0.000 2.565 29 S HA 0.580 5.050 4.470 -0.000 0.000 0.269 29 S C -1.327 173.342 174.600 0.115 0.000 1.153 29 S CA -0.926 57.352 58.200 0.130 0.000 0.835 29 S CB 2.151 65.396 63.200 0.076 0.000 1.122 29 S HN 0.628 nan 8.310 nan 0.000 0.462 30 Q N 0.702 120.557 119.800 0.092 0.000 3.147 30 Q HA 0.590 4.930 4.340 -0.000 0.000 0.224 30 Q C -0.054 175.968 176.000 0.037 0.000 0.901 30 Q CA -0.361 55.485 55.803 0.073 0.000 0.729 30 Q CB 0.917 29.712 28.738 0.095 0.000 1.363 30 Q HN 1.060 nan 8.270 nan 0.000 0.467 31 A N 4.213 127.046 122.820 0.022 0.000 2.259 31 A HA 0.208 4.528 4.320 -0.000 0.000 0.208 31 A C 0.595 178.173 177.584 -0.010 0.000 1.201 31 A CA -0.220 51.822 52.037 0.008 0.000 0.824 31 A CB -0.270 18.734 19.000 0.006 0.000 0.838 31 A HN 0.776 nan 8.150 nan 0.000 0.485 32 I N 0.473 121.027 120.570 -0.026 0.000 3.015 32 I HA -0.044 4.126 4.170 -0.000 0.000 0.309 32 I C 1.598 177.691 176.117 -0.041 0.000 1.229 32 I CA 1.545 62.813 61.300 -0.053 0.000 1.430 32 I CB -0.239 37.698 38.000 -0.105 0.000 1.347 32 I HN 0.511 nan 8.210 nan 0.000 0.544 33 G N 4.448 113.226 108.800 -0.036 0.000 2.184 33 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 33 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 33 G C 0.195 175.085 174.900 -0.016 0.000 0.975 33 G CA 0.077 45.161 45.100 -0.027 0.000 0.642 33 G HN 0.808 nan 8.290 nan 0.000 0.536 34 C N 0.645 119.938 119.300 -0.012 0.000 2.801 34 C HA 0.681 5.141 4.460 -0.000 0.000 0.296 34 C C 1.395 176.382 174.990 -0.004 0.000 1.054 34 C CA -0.034 58.980 59.018 -0.005 0.000 1.442 34 C CB -0.046 27.695 27.740 0.000 0.000 1.860 34 C HN 0.464 nan 8.230 nan 0.000 0.459 35 E N 1.356 121.552 120.200 -0.006 0.000 2.204 35 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 35 E C 1.857 178.454 176.600 -0.004 0.000 0.990 35 E CA 1.313 57.709 56.400 -0.007 0.000 0.821 35 E CB 0.280 29.975 29.700 -0.009 0.000 0.750 35 E HN 0.810 nan 8.360 nan 0.000 0.477 36 S N -0.045 115.654 115.700 -0.002 0.000 2.555 36 S HA -0.075 4.395 4.470 -0.000 0.000 0.230 36 S C 1.533 176.137 174.600 0.006 0.000 0.978 36 S CA 0.303 58.503 58.200 0.001 0.000 0.934 36 S CB 0.048 63.250 63.200 0.003 0.000 0.766 36 S HN 0.374 nan 8.310 nan 0.000 0.533 37 C N 1.589 120.893 119.300 0.007 0.000 2.626 37 C HA 0.180 4.640 4.460 -0.000 0.000 0.266 37 C C 1.953 176.950 174.990 0.012 0.000 1.317 37 C CA -0.321 58.706 59.018 0.014 0.000 1.716 37 C CB -1.328 26.422 27.740 0.016 0.000 1.819 37 C HN 0.606 nan 8.230 nan 0.000 0.578 38 Q N -0.248 119.554 119.800 0.003 0.000 2.319 38 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 38 Q C 1.799 177.795 176.000 -0.006 0.000 0.896 38 Q CA 0.578 56.379 55.803 -0.003 0.000 0.942 38 Q CB -0.015 28.718 28.738 -0.009 0.000 1.083 38 Q HN 0.568 nan 8.270 nan 0.000 0.510 39 T N 1.147 115.699 114.554 -0.003 0.000 2.746 39 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 39 T C 2.020 176.717 174.700 -0.005 0.000 1.039 39 T CA 1.306 63.401 62.100 -0.008 0.000 1.142 39 T CB -0.160 68.704 68.868 -0.006 0.000 0.866 39 T HN 0.410 nan 8.240 nan 0.000 0.444 40 A N 1.790 124.614 122.820 0.007 0.000 1.908 40 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 40 A C 2.209 179.791 177.584 -0.004 0.000 1.181 40 A CA 1.722 53.765 52.037 0.011 0.000 0.627 40 A CB -0.556 18.464 19.000 0.034 0.000 0.818 40 A HN 0.600 nan 8.150 nan 0.000 0.445 41 E N -0.864 119.330 120.200 -0.011 0.000 2.051 41 E HA -0.237 4.112 4.350 -0.000 0.000 0.192 41 E C 2.088 178.670 176.600 -0.030 0.000 0.991 41 E CA 1.334 57.717 56.400 -0.029 0.000 0.799 41 E CB -0.143 29.537 29.700 -0.033 0.000 0.748 41 E HN 0.665 nan 8.360 nan 0.000 0.449 42 E N 1.143 121.328 120.200 -0.026 0.000 2.072 42 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 42 E C 1.926 178.511 176.600 -0.025 0.000 0.985 42 E CA 0.578 56.962 56.400 -0.028 0.000 0.801 42 E CB -0.204 29.479 29.700 -0.029 0.000 0.750 42 E HN 0.138 nan 8.360 nan 0.000 0.452 43 L N 0.133 121.344 121.223 -0.020 0.000 2.017 43 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 43 L C 2.181 179.066 176.870 0.024 0.000 1.073 43 L CA 1.645 56.481 54.840 -0.007 0.000 0.745 43 L CB -0.555 41.503 42.059 -0.002 0.000 0.894 43 L HN 0.258 nan 8.230 nan 0.000 0.432 44 L N -0.837 120.391 121.223 0.007 0.000 2.046 44 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 44 L C 2.611 179.473 176.870 -0.013 0.000 1.077 44 L CA 1.363 56.202 54.840 -0.002 0.000 0.747 44 L CB -0.564 41.480 42.059 -0.027 0.000 0.896 44 L HN 0.261 nan 8.230 nan 0.000 0.432 45 K N 0.027 120.412 120.400 -0.025 0.000 2.032 45 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 45 K C 2.018 178.606 176.600 -0.020 0.000 1.048 45 K CA 1.582 57.849 56.287 -0.033 0.000 0.927 45 K CB -0.068 32.408 32.500 -0.040 0.000 0.712 45 K HN 0.372 nan 8.250 nan 0.000 0.441 46 E N -0.219 119.975 120.200 -0.010 0.000 2.047 46 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 46 E C 2.064 178.677 176.600 0.023 0.000 0.987 46 E CA 1.377 57.775 56.400 -0.003 0.000 0.799 46 E CB -0.040 29.653 29.700 -0.012 0.000 0.752 46 E HN 0.238 nan 8.360 nan 0.000 0.449 47 T N 0.955 115.544 114.554 0.058 0.000 2.684 47 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 47 T C 2.067 176.781 174.700 0.023 0.000 1.036 47 T CA 1.159 63.316 62.100 0.096 0.000 1.148 47 T CB -0.221 68.728 68.868 0.135 0.000 0.863 47 T HN -0.025 nan 8.240 nan 0.000 0.436 48 V N 1.186 121.097 119.914 -0.005 0.000 2.427 48 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 48 V C 2.504 178.576 176.094 -0.037 0.000 1.051 48 V CA 1.718 64.001 62.300 -0.030 0.000 1.048 48 V CB -0.497 31.305 31.823 -0.035 0.000 0.666 48 V HN 0.563 nan 8.190 nan 0.000 0.456 49 E N 0.171 120.356 120.200 -0.027 0.000 2.051 49 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 49 E C 2.214 178.796 176.600 -0.029 0.000 0.991 49 E CA 1.766 58.148 56.400 -0.030 0.000 0.799 49 E CB -0.024 29.662 29.700 -0.024 0.000 0.748 49 E HN 0.401 nan 8.360 nan 0.000 0.449 50 V N 1.397 121.305 119.914 -0.011 0.000 2.343 50 V HA -0.257 3.862 4.120 -0.000 0.000 0.247 50 V C 2.410 178.493 176.094 -0.019 0.000 1.051 50 V CA 1.604 63.903 62.300 -0.002 0.000 1.036 50 V CB -0.375 31.467 31.823 0.032 0.000 0.654 50 V HN 0.350 nan 8.190 nan 0.000 0.451 51 I N 0.542 121.093 120.570 -0.033 0.000 2.252 51 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 51 I C 2.598 178.609 176.117 -0.177 0.000 1.102 51 I CA 1.557 62.807 61.300 -0.084 0.000 1.385 51 I CB -0.899 37.051 38.000 -0.083 0.000 1.064 51 I HN 0.409 nan 8.210 nan 0.000 0.414 52 G N 0.368 109.081 108.800 -0.145 0.000 2.442 52 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 52 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 52 G C 1.503 176.337 174.900 -0.109 0.000 1.141 52 G CA 0.577 45.590 45.100 -0.145 0.000 0.763 52 G HN 0.402 nan 8.290 nan 0.000 0.554 53 E N 0.245 120.400 120.200 -0.075 0.000 2.153 53 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 53 E C 2.740 179.306 176.600 -0.057 0.000 0.988 53 E CA 0.760 57.128 56.400 -0.053 0.000 0.811 53 E CB -0.083 29.597 29.700 -0.034 0.000 0.746 53 E HN 0.461 nan 8.360 nan 0.000 0.466 54 A N 0.455 123.231 122.820 -0.074 0.000 2.030 54 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 54 A C 2.063 179.591 177.584 -0.092 0.000 1.164 54 A CA 0.921 52.917 52.037 -0.067 0.000 0.697 54 A CB 0.297 19.267 19.000 -0.050 0.000 0.827 54 A HN 0.217 nan 8.150 nan 0.000 0.457 55 V N -5.031 114.786 119.914 -0.161 0.000 3.398 55 V HA 0.605 4.725 4.120 -0.000 0.000 0.298 55 V C 0.544 176.567 176.094 -0.119 0.000 1.496 55 V CA 0.277 62.477 62.300 -0.166 0.000 1.044 55 V CB -0.430 31.167 31.823 -0.376 0.000 0.880 55 V HN 1.561 nan 8.190 nan 0.000 0.443 56 G N 1.092 109.827 108.800 -0.107 0.000 3.438 56 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.684 56 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.684 56 G C -0.541 174.315 174.900 -0.072 0.000 1.192 56 G CA -0.346 44.717 45.100 -0.062 0.000 1.013 56 G HN 0.402 nan 8.290 nan 0.000 0.530 57 Q N 1.260 121.028 119.800 -0.053 0.000 3.141 57 Q HA 0.184 4.524 4.340 -0.000 0.000 0.304 57 Q C 0.811 176.796 176.000 -0.026 0.000 1.305 57 Q CA 0.759 56.533 55.803 -0.048 0.000 0.929 57 Q CB 0.017 28.731 28.738 -0.040 0.000 1.701 57 Q HN 0.800 nan 8.270 nan 0.000 0.483 58 D N -2.075 118.316 120.400 -0.015 0.000 2.520 58 D HA -0.028 4.612 4.640 -0.000 0.000 0.386 58 D C 0.838 177.161 176.300 0.039 0.000 1.267 58 D CA -0.217 53.789 54.000 0.009 0.000 0.958 58 D CB -0.007 40.800 40.800 0.011 0.000 1.462 58 D HN -0.015 nan 8.370 nan 0.000 0.438 59 K N 0.889 121.313 120.400 0.040 0.000 2.356 59 K HA 0.335 4.655 4.320 -0.000 0.000 0.195 59 K C 0.681 177.396 176.600 0.191 0.000 1.037 59 K CA 0.106 56.476 56.287 0.137 0.000 1.014 59 K CB 1.613 34.197 32.500 0.141 0.000 0.815 59 K HN 0.360 nan 8.250 nan 0.000 0.507 60 I N 1.589 122.199 120.570 0.066 0.000 2.586 60 I HA 0.163 4.333 4.170 -0.000 0.000 0.288 60 I C -1.683 174.446 176.117 0.020 0.000 1.147 60 I CA -0.713 60.635 61.300 0.080 0.000 1.047 60 I CB 1.280 39.295 38.000 0.026 0.000 1.244 60 I HN -0.058 nan 8.210 nan 0.000 0.429 61 K N 6.456 126.871 120.400 0.025 0.000 2.385 61 K HA 0.698 5.018 4.320 -0.000 0.000 0.248 61 K C -1.864 174.719 176.600 -0.028 0.000 0.955 61 K CA -0.966 55.315 56.287 -0.009 0.000 0.816 61 K CB 2.681 35.178 32.500 -0.006 0.000 1.250 61 K HN 0.424 nan 8.250 nan 0.000 0.434 62 L N 1.899 123.086 121.223 -0.059 0.000 2.319 62 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 62 L C -1.710 175.070 176.870 -0.151 0.000 1.005 62 L CA -0.093 54.693 54.840 -0.090 0.000 0.828 62 L CB 1.379 43.387 42.059 -0.085 0.000 1.227 62 L HN 0.668 nan 8.230 nan 0.000 0.415 63 D N 6.313 126.597 120.400 -0.194 0.000 2.308 63 D HA 0.464 5.104 4.640 -0.000 0.000 0.242 63 D C -0.397 175.567 176.300 -0.561 0.000 1.059 63 D CA 0.123 53.883 54.000 -0.401 0.000 0.830 63 D CB 2.359 42.942 40.800 -0.362 0.000 1.161 63 D HN 0.460 nan 8.370 nan 0.000 0.494 64 I N 2.506 122.672 120.570 -0.673 0.000 2.354 64 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 64 I C -0.844 174.806 176.117 -0.780 0.000 0.989 64 I CA -0.777 60.196 61.300 -0.544 0.000 1.188 64 I CB 0.773 38.593 38.000 -0.301 0.000 1.342 64 I HN 0.163 nan 8.210 nan 0.000 0.457 65 Y N 3.450 123.467 120.300 -0.472 0.000 2.446 65 Y HA 0.424 4.974 4.550 0.000 0.000 0.345 65 Y C 0.300 176.138 175.900 -0.103 0.000 0.984 65 Y CA -0.885 56.966 58.100 -0.414 0.000 1.058 65 Y CB 2.090 40.218 38.460 -0.553 0.000 1.220 65 Y HN 0.425 nan 8.280 nan 0.000 0.455 66 S N 3.200 119.042 115.700 0.236 0.000 2.437 66 S HA 0.375 4.845 4.470 -0.000 0.000 0.305 66 S C -2.121 172.699 174.600 0.367 0.000 1.109 66 S CA -1.846 56.519 58.200 0.276 0.000 1.099 66 S CB 1.153 64.507 63.200 0.258 0.000 1.004 66 S HN 0.415 nan 8.310 nan 0.000 0.475 67 P HA -0.065 nan 4.420 nan 0.000 0.219 67 P C 0.945 178.408 177.300 0.271 0.000 1.146 67 P CA 0.718 63.996 63.100 0.297 0.000 0.808 67 P CB 0.005 31.847 31.700 0.237 0.000 0.779 68 F N 0.696 120.725 119.950 0.133 0.000 2.186 68 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 68 F C 1.965 177.810 175.800 0.075 0.000 1.090 68 F CA 2.061 60.114 58.000 0.089 0.000 1.307 68 F CB -0.752 38.292 39.000 0.073 0.000 1.019 68 F HN -0.032 nan 8.300 nan 0.000 0.489 69 T N -4.066 110.602 114.554 0.190 0.000 3.037 69 T HA 0.083 4.433 4.350 -0.000 0.000 0.252 69 T C 0.252 174.843 174.700 -0.182 0.000 1.073 69 T CA 0.488 62.584 62.100 -0.007 0.000 1.091 69 T CB -0.420 68.518 68.868 0.116 0.000 0.935 69 T HN 0.297 nan 8.240 nan 0.000 0.488 70 H N 0.423 119.572 119.070 0.132 0.000 2.471 70 H HA 0.483 5.039 4.556 -0.000 0.000 0.234 70 H C 1.177 176.585 175.328 0.135 0.000 1.388 70 H CA -0.620 55.522 56.048 0.156 0.000 1.198 70 H CB 0.908 30.839 29.762 0.283 0.000 1.714 70 H HN 0.154 nan 8.280 nan 0.000 0.536 71 K N 0.839 121.311 120.400 0.121 0.000 2.103 71 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 71 K C 1.255 177.906 176.600 0.084 0.000 1.048 71 K CA 1.478 57.820 56.287 0.092 0.000 0.930 71 K CB 0.334 32.848 32.500 0.023 0.000 0.716 71 K HN 0.500 nan 8.250 nan 0.000 0.444 72 E N 0.149 120.393 120.200 0.074 0.000 2.072 72 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 72 E C 1.963 178.610 176.600 0.078 0.000 0.985 72 E CA 1.149 57.582 56.400 0.056 0.000 0.801 72 E CB 0.013 29.738 29.700 0.042 0.000 0.750 72 E HN 0.297 nan 8.360 nan 0.000 0.452 73 E N 0.595 120.876 120.200 0.134 0.000 2.077 73 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 73 E C 1.955 178.682 176.600 0.211 0.000 0.989 73 E CA 1.642 58.123 56.400 0.135 0.000 0.800 73 E CB -0.208 29.476 29.700 -0.027 0.000 0.746 73 E HN 0.067 nan 8.360 nan 0.000 0.452 74 T N 0.419 115.096 114.554 0.206 0.000 2.746 74 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 74 T C 1.517 176.150 174.700 -0.111 0.000 1.039 74 T CA 1.582 63.681 62.100 -0.002 0.000 1.142 74 T CB -0.228 68.703 68.868 0.104 0.000 0.866 74 T HN 0.299 nan 8.240 nan 0.000 0.444 75 E N 0.558 120.745 120.200 -0.022 0.000 2.107 75 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 75 E C 2.231 178.789 176.600 -0.071 0.000 0.982 75 E CA 0.664 57.038 56.400 -0.043 0.000 0.809 75 E CB -0.043 29.646 29.700 -0.019 0.000 0.756 75 E HN 0.364 nan 8.360 nan 0.000 0.459 76 K N 0.192 120.554 120.400 -0.062 0.000 2.020 76 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 76 K C -0.028 176.377 176.600 -0.324 0.000 1.050 76 K CA 1.211 57.392 56.287 -0.177 0.000 0.929 76 K CB -0.083 32.316 32.500 -0.169 0.000 0.714 76 K HN -0.007 nan 8.250 nan 0.000 0.443 77 Y N -0.423 119.778 120.300 -0.164 0.000 2.301 77 Y HA 0.276 4.826 4.550 0.000 0.000 0.325 77 Y C 1.168 176.933 175.900 -0.225 0.000 1.203 77 Y CA -0.568 57.415 58.100 -0.195 0.000 1.255 77 Y CB 1.376 39.672 38.460 -0.272 0.000 1.232 77 Y HN 0.095 nan 8.280 nan 0.000 0.501 78 G N 2.159 110.930 108.800 -0.049 0.000 3.325 78 G HA2 0.199 4.159 3.960 -0.000 0.000 0.242 78 G HA3 0.199 4.159 3.960 -0.000 0.000 0.242 78 G C -0.407 174.442 174.900 -0.084 0.000 1.120 78 G CA -0.267 44.799 45.100 -0.056 0.000 1.778 78 G HN 0.397 nan 8.290 nan 0.000 0.610 79 V N 1.859 121.660 119.914 -0.190 0.000 2.421 79 V HA 0.088 4.208 4.120 -0.000 0.000 0.271 79 V C 0.632 176.658 176.094 -0.113 0.000 1.031 79 V CA 0.212 62.373 62.300 -0.231 0.000 1.032 79 V CB 0.950 32.450 31.823 -0.539 0.000 1.009 79 V HN 0.648 nan 8.190 nan 0.000 0.477 80 D N 3.852 124.217 120.400 -0.058 0.000 2.469 80 D HA 0.172 4.812 4.640 -0.000 0.000 0.215 80 D C 0.381 176.679 176.300 -0.003 0.000 1.154 80 D CA -0.405 53.585 54.000 -0.016 0.000 0.832 80 D CB 0.382 41.187 40.800 0.008 0.000 1.008 80 D HN 0.687 nan 8.370 nan 0.000 0.506 81 R N -0.975 119.520 120.500 -0.009 0.000 2.709 81 R HA 0.580 4.920 4.340 -0.000 0.000 0.270 81 R C -1.691 174.628 176.300 0.032 0.000 1.038 81 R CA -1.117 54.989 56.100 0.011 0.000 0.872 81 R CB 0.990 31.285 30.300 -0.008 0.000 1.259 81 R HN -0.067 nan 8.270 nan 0.000 0.473 82 V N -1.400 118.547 119.914 0.055 0.000 2.769 82 V HA 0.754 4.874 4.120 -0.000 0.000 0.312 82 V C -2.371 173.765 176.094 0.069 0.000 1.061 82 V CA -1.996 60.355 62.300 0.087 0.000 0.931 82 V CB 1.577 33.468 31.823 0.114 0.000 1.010 82 V HN 0.884 nan 8.190 nan 0.000 0.433 83 P HA 0.448 nan 4.420 nan 0.000 0.285 83 P C -0.583 176.798 177.300 0.134 0.000 1.259 83 P CA 0.099 63.270 63.100 0.119 0.000 0.794 83 P CB 1.369 33.136 31.700 0.112 0.000 0.940 84 T N 3.399 118.063 114.554 0.182 0.000 2.848 84 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 84 T C 0.095 174.954 174.700 0.264 0.000 0.995 84 T CA -0.358 61.851 62.100 0.182 0.000 0.970 84 T CB 0.707 69.638 68.868 0.105 0.000 0.976 84 T HN 0.255 nan 8.240 nan 0.000 0.441 85 I N 2.900 123.610 120.570 0.234 0.000 2.404 85 I HA 0.513 4.683 4.170 -0.000 0.000 0.293 85 I C -0.500 175.704 176.117 0.144 0.000 0.992 85 I CA -1.080 60.336 61.300 0.193 0.000 1.149 85 I CB 1.900 40.008 38.000 0.180 0.000 1.315 85 I HN 0.234 nan 8.210 nan 0.000 0.446 86 V N 7.366 127.332 119.914 0.087 0.000 2.435 86 V HA 0.477 4.597 4.120 -0.000 0.000 0.290 86 V C -0.079 175.985 176.094 -0.050 0.000 1.030 86 V CA -0.459 61.850 62.300 0.015 0.000 0.881 86 V CB 1.971 33.770 31.823 -0.040 0.000 0.983 86 V HN 0.466 nan 8.190 nan 0.000 0.445 87 I N 5.475 125.980 120.570 -0.108 0.000 2.410 87 I HA 0.554 4.724 4.170 -0.000 0.000 0.286 87 I C -0.126 175.960 176.117 -0.052 0.000 1.009 87 I CA -0.212 61.006 61.300 -0.137 0.000 1.111 87 I CB 1.471 39.282 38.000 -0.315 0.000 1.262 87 I HN 0.844 nan 8.210 nan 0.000 0.443 88 E N 4.476 124.691 120.200 0.025 0.000 2.449 88 E HA 0.729 5.079 4.350 -0.000 0.000 0.278 88 E C -0.602 176.074 176.600 0.127 0.000 0.992 88 E CA -0.983 55.487 56.400 0.117 0.000 0.807 88 E CB 1.954 31.699 29.700 0.075 0.000 1.350 88 E HN 0.424 nan 8.360 nan 0.000 0.462 89 G N 0.084 108.993 108.800 0.183 0.000 3.387 89 G HA2 0.084 4.044 3.960 -0.000 0.000 0.195 89 G HA3 0.084 4.044 3.960 -0.000 0.000 0.195 89 G C 0.187 175.114 174.900 0.046 0.000 1.853 89 G CA 0.154 45.339 45.100 0.140 0.000 0.879 89 G HN 0.582 nan 8.290 nan 0.000 0.651 90 D N -0.147 120.262 120.400 0.015 0.000 2.333 90 D HA 0.091 4.731 4.640 -0.000 0.000 0.208 90 D C 0.707 176.954 176.300 -0.087 0.000 0.984 90 D CA 0.658 54.649 54.000 -0.016 0.000 0.873 90 D CB 0.794 41.591 40.800 -0.005 0.000 0.935 90 D HN 0.166 nan 8.370 nan 0.000 0.521 91 K N 1.110 121.382 120.400 -0.214 0.000 2.375 91 K HA 0.150 4.470 4.320 -0.000 0.000 0.249 91 K C -1.437 174.832 176.600 -0.552 0.000 0.942 91 K CA -0.665 55.398 56.287 -0.372 0.000 0.806 91 K CB 2.351 34.571 32.500 -0.468 0.000 1.227 91 K HN -0.342 nan 8.250 nan 0.000 0.430 92 D N 2.727 122.917 120.400 -0.351 0.000 2.316 92 D HA 0.075 4.715 4.640 -0.000 0.000 0.245 92 D C -0.267 175.853 176.300 -0.299 0.000 1.171 92 D CA 0.071 53.945 54.000 -0.211 0.000 0.856 92 D CB 0.426 41.207 40.800 -0.032 0.000 1.090 92 D HN 0.458 nan 8.370 nan 0.000 0.476 93 Y N 1.798 122.097 120.300 -0.003 0.000 2.466 93 Y HA 0.246 4.796 4.550 -0.000 0.000 0.272 93 Y C 2.003 177.908 175.900 0.009 0.000 1.169 93 Y CA 0.116 58.210 58.100 -0.009 0.000 1.285 93 Y CB 0.255 38.702 38.460 -0.022 0.000 1.078 93 Y HN 0.648 nan 8.280 nan 0.000 0.523 94 G N 1.022 109.896 108.800 0.123 0.000 2.160 94 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 94 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 94 G C -0.073 174.898 174.900 0.119 0.000 1.022 94 G CA -0.121 45.049 45.100 0.116 0.000 0.741 94 G HN 0.349 nan 8.290 nan 0.000 0.508 95 I N 0.964 121.561 120.570 0.045 0.000 2.342 95 I HA 0.519 4.689 4.170 -0.000 0.000 0.291 95 I C 0.532 176.592 176.117 -0.095 0.000 1.010 95 I CA -0.531 60.678 61.300 -0.150 0.000 1.308 95 I CB 0.844 38.552 38.000 -0.487 0.000 1.400 95 I HN 0.005 nan 8.210 nan 0.000 0.488 96 R N 5.607 126.174 120.500 0.112 0.000 2.698 96 R HA 0.397 4.737 4.340 -0.000 0.000 0.275 96 R C -1.685 174.884 176.300 0.448 0.000 1.001 96 R CA -1.011 55.210 56.100 0.202 0.000 0.896 96 R CB 2.459 32.844 30.300 0.142 0.000 1.218 96 R HN 0.490 nan 8.270 nan 0.000 0.462 97 Y N 2.658 123.117 120.300 0.266 0.000 2.331 97 Y HA 0.405 4.955 4.550 -0.000 0.000 0.334 97 Y C -0.553 175.410 175.900 0.105 0.000 0.960 97 Y CA -0.902 57.365 58.100 0.278 0.000 1.130 97 Y CB 1.194 39.858 38.460 0.339 0.000 1.164 97 Y HN 0.405 nan 8.280 nan 0.000 0.458 98 I N 6.952 127.350 120.570 -0.287 0.000 2.347 98 I HA 0.621 4.791 4.170 -0.000 0.000 0.283 98 I C 0.523 176.571 176.117 -0.115 0.000 1.058 98 I CA -0.024 61.187 61.300 -0.149 0.000 1.202 98 I CB -0.020 37.823 38.000 -0.262 0.000 1.386 98 I HN 0.864 nan 8.210 nan 0.000 0.475 99 G N 5.315 114.211 108.800 0.159 0.000 2.293 99 G HA2 0.073 4.033 3.960 -0.000 0.000 0.282 99 G HA3 0.073 4.033 3.960 -0.000 0.000 0.282 99 G C -1.825 173.292 174.900 0.362 0.000 1.299 99 G CA -0.995 44.237 45.100 0.221 0.000 1.018 99 G HN 0.373 nan 8.290 nan 0.000 0.478 100 L N 2.515 123.904 121.223 0.276 0.000 2.262 100 L HA 0.662 5.002 4.340 -0.000 0.000 0.288 100 L C -1.734 175.204 176.870 0.114 0.000 1.035 100 L CA -2.213 52.717 54.840 0.152 0.000 0.820 100 L CB 1.097 43.209 42.059 0.089 0.000 1.204 100 L HN 0.341 nan 8.230 nan 0.000 0.424 101 P HA 0.185 nan 4.420 nan 0.000 0.230 101 P C -0.524 176.769 177.300 -0.012 0.000 1.791 101 P CA -0.019 62.903 63.100 -0.297 0.000 1.020 101 P CB 0.246 31.508 31.700 -0.729 0.000 1.977 102 A N 1.164 124.010 122.820 0.042 0.000 2.247 102 A HA 0.791 5.111 4.320 -0.000 0.000 0.313 102 A C 1.105 178.722 177.584 0.056 0.000 1.109 102 A CA 0.176 52.236 52.037 0.039 0.000 0.890 102 A CB -0.260 18.746 19.000 0.010 0.000 1.239 102 A HN 0.508 nan 8.150 nan 0.000 0.506 103 G N -1.140 107.671 108.800 0.019 0.000 2.614 103 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.303 103 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.303 103 G C 0.859 175.801 174.900 0.071 0.000 1.270 103 G CA 0.686 45.801 45.100 0.025 0.000 0.988 103 G HN 1.155 nan 8.290 nan 0.000 0.551 104 L N 0.983 122.239 121.223 0.055 0.000 2.275 104 L HA 0.011 4.351 4.340 -0.000 0.000 0.215 104 L C 2.601 179.512 176.870 0.070 0.000 1.119 104 L CA 1.337 56.211 54.840 0.058 0.000 0.790 104 L CB -0.307 41.763 42.059 0.018 0.000 0.919 104 L HN 0.457 nan 8.230 nan 0.000 0.443 105 E N -0.542 119.705 120.200 0.078 0.000 2.516 105 E HA -0.159 4.191 4.350 -0.000 0.000 0.199 105 E C 1.739 178.356 176.600 0.029 0.000 1.069 105 E CA 0.481 56.919 56.400 0.062 0.000 0.876 105 E CB -0.056 29.720 29.700 0.127 0.000 0.843 105 E HN 0.399 nan 8.360 nan 0.000 0.530 106 F N 1.899 121.806 119.950 -0.071 0.000 2.186 106 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 106 F C 2.442 178.198 175.800 -0.073 0.000 1.090 106 F CA 1.877 59.824 58.000 -0.088 0.000 1.307 106 F CB -0.404 38.557 39.000 -0.064 0.000 1.019 106 F HN 0.023 nan 8.300 nan 0.000 0.489 107 T N -3.455 111.067 114.554 -0.054 0.000 2.915 107 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 107 T C 1.894 176.502 174.700 -0.153 0.000 1.071 107 T CA 1.689 63.712 62.100 -0.128 0.000 1.132 107 T CB -0.965 67.900 68.868 -0.005 0.000 0.878 107 T HN 0.240 nan 8.240 nan 0.000 0.479 108 T N 2.075 116.562 114.554 -0.112 0.000 2.812 108 T HA 0.085 4.435 4.350 -0.000 0.000 0.264 108 T C 1.748 176.448 174.700 -0.000 0.000 1.042 108 T CA 1.197 63.241 62.100 -0.094 0.000 1.140 108 T CB -0.477 68.318 68.868 -0.122 0.000 0.870 108 T HN 0.309 nan 8.240 nan 0.000 0.445 109 L N 1.319 122.477 121.223 -0.108 0.000 2.012 109 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 109 L C 2.034 178.726 176.870 -0.295 0.000 1.073 109 L CA 1.656 56.420 54.840 -0.127 0.000 0.748 109 L CB -0.701 41.176 42.059 -0.303 0.000 0.891 109 L HN 0.124 nan 8.230 nan 0.000 0.431 110 I N 0.339 120.594 120.570 -0.524 0.000 2.142 110 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 110 I C 2.279 177.981 176.117 -0.691 0.000 1.078 110 I CA 1.330 62.206 61.300 -0.706 0.000 1.343 110 I CB -1.845 35.748 38.000 -0.677 0.000 1.046 110 I HN 0.395 nan 8.210 nan 0.000 0.405 111 N N 1.246 119.744 118.700 -0.338 0.000 2.166 111 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 111 N C 1.995 177.349 175.510 -0.260 0.000 1.019 111 N CA 1.547 54.480 53.050 -0.195 0.000 0.856 111 N CB -0.737 37.653 38.487 -0.162 0.000 0.993 111 N HN 0.449 nan 8.380 nan 0.000 0.426 112 G N 1.476 110.209 108.800 -0.112 0.000 2.440 112 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 112 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 112 G C 1.655 176.452 174.900 -0.172 0.000 1.154 112 G CA 0.424 45.503 45.100 -0.035 0.000 0.767 112 G HN 0.274 nan 8.290 nan 0.000 0.552 113 I N -0.033 120.393 120.570 -0.241 0.000 2.226 113 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 113 I C 2.435 178.551 176.117 -0.002 0.000 1.100 113 I CA 0.883 62.073 61.300 -0.183 0.000 1.374 113 I CB -0.264 37.573 38.000 -0.272 0.000 1.057 113 I HN 0.043 nan 8.210 nan 0.000 0.413 114 F N 0.435 120.409 119.950 0.040 0.000 2.186 114 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 114 F C 2.593 178.431 175.800 0.064 0.000 1.090 114 F CA 1.108 59.143 58.000 0.057 0.000 1.307 114 F CB -1.481 37.591 39.000 0.120 0.000 1.019 114 F HN 0.177 nan 8.300 nan 0.000 0.489 115 H N -1.110 118.013 119.070 0.088 0.000 2.353 115 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 115 H C 2.345 177.602 175.328 -0.119 0.000 1.090 115 H CA 1.308 57.344 56.048 -0.020 0.000 1.327 115 H CB -0.118 29.633 29.762 -0.019 0.000 1.383 115 H HN 0.045 nan 8.280 nan 0.000 0.508 116 V N 0.148 120.056 119.914 -0.010 0.000 2.427 116 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 116 V C 2.615 178.639 176.094 -0.117 0.000 1.051 116 V CA 1.729 63.950 62.300 -0.132 0.000 1.048 116 V CB -0.370 31.390 31.823 -0.104 0.000 0.666 116 V HN 0.367 nan 8.190 nan 0.000 0.456 117 S N -0.356 115.262 115.700 -0.137 0.000 2.370 117 S HA -0.268 4.202 4.470 -0.000 0.000 0.226 117 S C 1.926 176.370 174.600 -0.261 0.000 1.033 117 S CA 1.804 59.805 58.200 -0.332 0.000 1.011 117 S CB -0.228 62.558 63.200 -0.691 0.000 0.852 117 S HN 0.743 nan 8.310 nan 0.000 0.457 118 Q N -0.037 119.660 119.800 -0.173 0.000 2.472 118 Q HA 0.191 4.531 4.340 -0.000 0.000 0.208 118 Q C 0.195 176.116 176.000 -0.132 0.000 0.958 118 Q CA 0.065 55.779 55.803 -0.148 0.000 0.932 118 Q CB 0.098 28.757 28.738 -0.131 0.000 1.007 118 Q HN 0.303 nan 8.270 nan 0.000 0.508 119 R N 0.722 121.138 120.500 -0.140 0.000 3.932 119 R HA -0.183 4.157 4.340 -0.000 0.000 0.318 119 R C -0.507 175.698 176.300 -0.160 0.000 1.219 119 R CA 1.481 57.494 56.100 -0.145 0.000 0.889 119 R CB -2.375 27.889 30.300 -0.060 0.000 1.309 119 R HN 0.498 nan 8.270 nan 0.000 0.537 120 K N 0.073 120.371 120.400 -0.170 0.000 2.443 120 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 120 K C -2.787 173.688 176.600 -0.208 0.000 0.933 120 K CA -1.914 54.272 56.287 -0.169 0.000 0.792 120 K CB 3.414 35.825 32.500 -0.148 0.000 1.185 120 K HN -0.272 nan 8.250 nan 0.000 0.425 121 P HA 0.085 nan 4.420 nan 0.000 0.282 121 P C -0.801 176.365 177.300 -0.224 0.000 1.249 121 P CA -0.448 62.537 63.100 -0.192 0.000 0.806 121 P CB 1.080 32.668 31.700 -0.186 0.000 0.984 122 Q N 2.252 121.913 119.800 -0.232 0.000 3.247 122 Q HA 0.336 4.676 4.340 -0.000 0.000 0.326 122 Q C -0.300 175.598 176.000 -0.170 0.000 1.402 122 Q CA 0.093 55.777 55.803 -0.199 0.000 0.994 122 Q CB -0.514 28.128 28.738 -0.159 0.000 1.647 122 Q HN 0.484 nan 8.270 nan 0.000 0.523 123 L N 0.328 121.435 121.223 -0.193 0.000 2.381 123 L HA 0.414 4.754 4.340 -0.000 0.000 0.268 123 L C 0.618 177.412 176.870 -0.127 0.000 0.997 123 L CA -0.929 53.787 54.840 -0.207 0.000 0.818 123 L CB 1.930 43.786 42.059 -0.339 0.000 1.310 123 L HN 0.221 nan 8.230 nan 0.000 0.416 124 S N -0.027 115.622 115.700 -0.085 0.000 2.580 124 S HA -0.010 4.460 4.470 -0.000 0.000 0.266 124 S C 0.837 175.411 174.600 -0.044 0.000 1.354 124 S CA -0.156 58.014 58.200 -0.049 0.000 1.008 124 S CB 1.325 64.512 63.200 -0.022 0.000 0.898 124 S HN 0.735 nan 8.310 nan 0.000 0.555 125 E N 1.233 121.414 120.200 -0.031 0.000 2.072 125 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 125 E C 1.968 178.562 176.600 -0.010 0.000 0.985 125 E CA 1.772 58.158 56.400 -0.023 0.000 0.801 125 E CB -0.320 29.368 29.700 -0.019 0.000 0.750 125 E HN 0.806 nan 8.360 nan 0.000 0.452 126 K N -0.626 119.772 120.400 -0.003 0.000 2.032 126 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 126 K C 1.969 178.582 176.600 0.022 0.000 1.048 126 K CA 1.932 58.225 56.287 0.009 0.000 0.927 126 K CB -0.362 32.145 32.500 0.013 0.000 0.712 126 K HN 0.120 nan 8.250 nan 0.000 0.441 127 T N 1.861 116.430 114.554 0.024 0.000 2.674 127 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 127 T C 1.796 176.525 174.700 0.049 0.000 1.039 127 T CA 1.578 63.711 62.100 0.056 0.000 1.150 127 T CB -0.174 68.716 68.868 0.037 0.000 0.864 127 T HN 0.178 nan 8.240 nan 0.000 0.427 128 L N 0.718 121.943 121.223 0.003 0.000 2.083 128 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 128 L C 2.709 179.588 176.870 0.015 0.000 1.083 128 L CA 1.387 56.227 54.840 0.001 0.000 0.752 128 L CB -0.623 41.419 42.059 -0.028 0.000 0.899 128 L HN 0.375 nan 8.230 nan 0.000 0.433 129 E N -0.057 120.151 120.200 0.012 0.000 2.077 129 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 129 E C 2.096 178.705 176.600 0.015 0.000 0.989 129 E CA 1.159 57.566 56.400 0.011 0.000 0.800 129 E CB -0.124 29.581 29.700 0.009 0.000 0.746 129 E HN 0.275 nan 8.360 nan 0.000 0.452 130 L N 0.763 122.001 121.223 0.025 0.000 2.095 130 L HA -0.044 4.296 4.340 -0.000 0.000 0.204 130 L C 2.142 179.019 176.870 0.012 0.000 1.080 130 L CA 1.013 55.867 54.840 0.022 0.000 0.759 130 L CB -0.322 41.759 42.059 0.037 0.000 0.914 130 L HN 0.082 nan 8.230 nan 0.000 0.439 131 L N -0.125 121.126 121.223 0.047 0.000 2.127 131 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 131 L C 2.540 179.409 176.870 -0.002 0.000 1.089 131 L CA 1.938 56.812 54.840 0.057 0.000 0.757 131 L CB -0.736 41.414 42.059 0.153 0.000 0.899 131 L HN 0.554 nan 8.230 nan 0.000 0.434 132 Q N -0.926 118.876 119.800 0.003 0.000 2.297 132 Q HA -0.167 4.173 4.340 -0.000 0.000 0.208 132 Q C 2.008 177.976 176.000 -0.052 0.000 0.981 132 Q CA 1.745 57.547 55.803 -0.002 0.000 0.876 132 Q CB -0.108 28.637 28.738 0.011 0.000 0.921 132 Q HN 0.632 nan 8.270 nan 0.000 0.446 133 V N -2.506 117.346 119.914 -0.102 0.000 3.380 133 V HA 0.081 4.201 4.120 -0.000 0.000 0.268 133 V C 0.899 176.746 176.094 -0.413 0.000 1.168 133 V CA 0.079 62.282 62.300 -0.161 0.000 1.156 133 V CB -0.055 31.709 31.823 -0.097 0.000 0.785 133 V HN -0.021 nan 8.190 nan 0.000 0.487 134 V N 4.143 123.752 119.914 -0.507 0.000 2.421 134 V HA 0.235 4.355 4.120 -0.000 0.000 0.271 134 V C 0.541 176.304 176.094 -0.552 0.000 1.031 134 V CA 0.725 62.533 62.300 -0.820 0.000 1.032 134 V CB 0.437 31.989 31.823 -0.453 0.000 1.009 134 V HN 0.922 nan 8.190 nan 0.000 0.477 135 D N 3.694 123.719 120.400 -0.625 0.000 2.599 135 D HA 0.268 4.908 4.640 -0.000 0.000 0.249 135 D C -0.212 175.512 176.300 -0.960 0.000 1.313 135 D CA -0.087 53.234 54.000 -1.131 0.000 0.815 135 D CB 0.169 40.588 40.800 -0.634 0.000 1.077 135 D HN 0.412 nan 8.370 nan 0.000 0.492 136 I N 0.459 120.841 120.570 -0.315 0.000 2.498 136 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 136 I C -2.439 173.754 176.117 0.127 0.000 1.032 136 I CA -2.672 58.624 61.300 -0.008 0.000 1.073 136 I CB 2.477 40.552 38.000 0.126 0.000 1.251 136 I HN -0.358 nan 8.210 nan 0.000 0.426 137 P HA 0.037 nan 4.420 nan 0.000 0.260 137 P C -1.021 176.361 177.300 0.137 0.000 1.172 137 P CA 0.411 63.636 63.100 0.210 0.000 0.760 137 P CB 0.161 31.956 31.700 0.159 0.000 0.773 138 I N 2.924 123.577 120.570 0.138 0.000 2.465 138 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 138 I C 0.394 176.551 176.117 0.068 0.000 1.014 138 I CA -0.557 60.797 61.300 0.089 0.000 1.093 138 I CB 1.840 39.903 38.000 0.105 0.000 1.267 138 I HN 0.349 nan 8.210 nan 0.000 0.431 139 E N 6.930 127.124 120.200 -0.011 0.000 2.145 139 E HA 0.530 4.880 4.350 -0.000 0.000 0.262 139 E C -1.341 175.183 176.600 -0.128 0.000 0.883 139 E CA -0.489 55.888 56.400 -0.038 0.000 0.748 139 E CB 1.395 31.032 29.700 -0.105 0.000 1.140 139 E HN 0.475 nan 8.360 nan 0.000 0.417 140 I N 4.509 125.097 120.570 0.031 0.000 2.354 140 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 140 I C -0.735 175.488 176.117 0.176 0.000 0.989 140 I CA -0.784 60.541 61.300 0.042 0.000 1.188 140 I CB 0.738 38.843 38.000 0.176 0.000 1.342 140 I HN 0.406 nan 8.210 nan 0.000 0.457 141 W N 5.606 126.784 121.300 -0.202 0.000 2.632 141 W HA 0.565 5.225 4.660 0.000 0.000 0.328 141 W C -0.829 175.455 176.519 -0.392 0.000 1.044 141 W CA -1.043 56.085 57.345 -0.362 0.000 1.225 141 W CB 1.591 30.721 29.460 -0.550 0.000 1.396 141 W HN -0.026 nan 8.180 nan 0.000 0.499 142 V N 4.777 124.558 119.914 -0.221 0.000 2.376 142 V HA 0.311 4.431 4.120 -0.000 0.000 0.287 142 V C -0.584 175.316 176.094 -0.323 0.000 1.015 142 V CA -0.956 61.216 62.300 -0.213 0.000 0.834 142 V CB 0.425 32.157 31.823 -0.151 0.000 1.001 142 V HN 0.199 nan 8.190 nan 0.000 0.428 143 F N 4.910 124.793 119.950 -0.111 0.000 2.427 143 F HA 0.635 5.162 4.527 -0.000 0.000 0.352 143 F C 0.481 176.228 175.800 -0.088 0.000 1.100 143 F CA -0.105 57.831 58.000 -0.106 0.000 1.191 143 F CB 1.562 40.524 39.000 -0.063 0.000 1.128 143 F HN 0.433 nan 8.300 nan 0.000 0.533 144 V N -0.393 119.564 119.914 0.073 0.000 3.182 144 V HA 0.928 5.048 4.120 -0.000 0.000 0.308 144 V C -0.592 175.538 176.094 0.060 0.000 1.240 144 V CA -0.772 61.556 62.300 0.047 0.000 1.063 144 V CB 1.793 33.614 31.823 -0.004 0.000 1.076 144 V HN 0.757 nan 8.190 nan 0.000 0.446 145 T N -2.664 111.924 114.554 0.057 0.000 2.906 145 T HA 0.498 4.848 4.350 -0.000 0.000 0.295 145 T C 0.734 175.470 174.700 0.059 0.000 1.075 145 T CA 0.188 62.322 62.100 0.057 0.000 1.005 145 T CB 1.386 70.281 68.868 0.046 0.000 1.136 145 T HN 1.622 nan 8.240 nan 0.000 0.498 146 T N -1.424 113.166 114.554 0.061 0.000 3.160 146 T HA 0.064 4.414 4.350 -0.000 0.000 0.257 146 T C 1.467 176.188 174.700 0.034 0.000 1.147 146 T CA 0.742 62.878 62.100 0.060 0.000 1.064 146 T CB -0.599 68.304 68.868 0.059 0.000 0.949 146 T HN 0.813 nan 8.240 nan 0.000 0.526 147 S N -0.996 114.718 115.700 0.023 0.000 2.632 147 S HA 0.232 4.702 4.470 -0.000 0.000 0.237 147 S C 0.758 175.350 174.600 -0.014 0.000 1.037 147 S CA -0.482 57.721 58.200 0.004 0.000 1.009 147 S CB -0.635 62.567 63.200 0.003 0.000 0.974 147 S HN 0.557 nan 8.310 nan 0.000 0.544 148 C N 3.467 122.765 119.300 -0.003 0.000 2.624 148 C HA 0.654 5.114 4.460 -0.000 0.000 0.397 148 C C 2.074 177.019 174.990 -0.075 0.000 1.331 148 C CA 0.085 59.091 59.018 -0.019 0.000 1.716 148 C CB -0.751 27.011 27.740 0.037 0.000 2.452 148 C HN 0.647 nan 8.230 nan 0.000 0.586 149 G N 3.587 112.259 108.800 -0.214 0.000 2.443 149 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.219 149 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.219 149 G C 0.835 175.550 174.900 -0.309 0.000 1.131 149 G CA 0.813 45.724 45.100 -0.314 0.000 0.775 149 G HN 0.880 nan 8.290 nan 0.000 0.547 150 Y N -0.265 120.058 120.300 0.038 0.000 2.523 150 Y HA 0.141 4.691 4.550 -0.000 0.000 0.279 150 Y C 2.723 178.648 175.900 0.043 0.000 1.139 150 Y CA -0.829 57.298 58.100 0.045 0.000 1.296 150 Y CB -0.613 37.879 38.460 0.053 0.000 1.045 150 Y HN 0.173 nan 8.280 nan 0.000 0.538 151 C N 0.675 120.052 119.300 0.127 0.000 2.429 151 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 151 C C 0.205 175.214 174.990 0.031 0.000 1.262 151 C CA 0.839 59.903 59.018 0.077 0.000 1.733 151 C CB -1.440 26.327 27.740 0.044 0.000 2.010 151 C HN 0.368 nan 8.230 nan 0.000 0.483 152 P HA -0.110 nan 4.420 nan 0.000 0.216 152 P C 1.750 179.041 177.300 -0.015 0.000 1.153 152 P CA 1.842 64.929 63.100 -0.022 0.000 0.858 152 P CB -0.149 31.547 31.700 -0.007 0.000 0.789 153 S N -0.620 115.110 115.700 0.050 0.000 2.356 153 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 153 S C 2.064 176.708 174.600 0.074 0.000 1.032 153 S CA 1.509 59.753 58.200 0.073 0.000 1.005 153 S CB -1.136 62.140 63.200 0.127 0.000 0.867 153 S HN 0.151 nan 8.310 nan 0.000 0.449 154 A N 1.450 124.339 122.820 0.114 0.000 1.898 154 A HA 0.160 4.480 4.320 -0.000 0.000 0.216 154 A C 2.340 179.961 177.584 0.060 0.000 1.181 154 A CA 1.654 53.801 52.037 0.184 0.000 0.620 154 A CB -1.063 18.070 19.000 0.222 0.000 0.819 154 A HN 0.504 nan 8.150 nan 0.000 0.442 155 A N -0.304 122.467 122.820 -0.082 0.000 1.877 155 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 155 A C 1.482 178.812 177.584 -0.422 0.000 1.186 155 A CA 1.394 53.237 52.037 -0.323 0.000 0.620 155 A CB -1.065 17.685 19.000 -0.417 0.000 0.822 155 A HN 0.340 nan 8.150 nan 0.000 0.443 159 W N 2.149 123.488 121.300 0.064 0.000 2.374 159 W HA -0.013 4.647 4.660 -0.000 0.000 0.288 159 W C 1.368 177.902 176.519 0.024 0.000 1.218 159 W CA 1.492 58.866 57.345 0.048 0.000 1.245 159 W CB -0.560 28.903 29.460 0.005 0.000 1.126 159 W HN 0.405 nan 8.180 nan 0.000 0.545 160 D N -0.961 119.562 120.400 0.205 0.000 2.144 160 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 160 D C 2.074 178.335 176.300 -0.064 0.000 0.978 160 D CA 1.134 55.148 54.000 0.023 0.000 0.833 160 D CB -0.677 40.072 40.800 -0.085 0.000 0.961 160 D HN 0.050 nan 8.370 nan 0.000 0.470 161 F N 1.314 121.281 119.950 0.028 0.000 2.186 161 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 161 F C 2.438 178.289 175.800 0.086 0.000 1.090 161 F CA 0.897 58.922 58.000 0.041 0.000 1.307 161 F CB -0.436 38.589 39.000 0.043 0.000 1.019 161 F HN -0.088 nan 8.300 nan 0.000 0.489 162 A N -0.428 122.567 122.820 0.292 0.000 1.930 162 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 162 A C 2.066 179.747 177.584 0.161 0.000 1.175 162 A CA 1.253 53.430 52.037 0.234 0.000 0.627 162 A CB -0.978 18.172 19.000 0.249 0.000 0.815 162 A HN 0.329 nan 8.150 nan 0.000 0.443 163 L N -0.320 120.934 121.223 0.052 0.000 2.083 163 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 163 L C 2.443 179.272 176.870 -0.068 0.000 1.083 163 L CA 2.052 56.800 54.840 -0.153 0.000 0.752 163 L CB -0.548 41.347 42.059 -0.273 0.000 0.899 163 L HN 0.308 nan 8.230 nan 0.000 0.433 164 A N -1.175 121.640 122.820 -0.008 0.000 2.169 164 A HA 0.053 4.373 4.320 -0.000 0.000 0.212 164 A C 0.878 178.512 177.584 0.084 0.000 1.153 164 A CA 0.412 52.455 52.037 0.009 0.000 0.756 164 A CB -0.486 18.491 19.000 -0.038 0.000 0.813 164 A HN 0.541 nan 8.150 nan 0.000 0.471 165 N N -0.362 118.419 118.700 0.135 0.000 2.425 165 N HA 0.086 4.826 4.740 -0.000 0.000 0.289 165 N C -1.193 174.404 175.510 0.146 0.000 1.074 165 N CA -0.350 52.793 53.050 0.156 0.000 0.905 165 N CB 1.429 40.028 38.487 0.186 0.000 1.586 165 N HN -0.015 nan 8.380 nan 0.000 0.490 166 D N 1.777 122.223 120.400 0.077 0.000 2.350 166 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 166 D C 0.417 176.600 176.300 -0.196 0.000 0.968 166 D CA 1.186 55.136 54.000 -0.083 0.000 0.894 166 D CB 0.331 40.997 40.800 -0.224 0.000 0.909 166 D HN 0.591 nan 8.370 nan 0.000 0.520 167 Y N -0.097 120.239 120.300 0.060 0.000 2.449 167 Y HA 0.278 4.828 4.550 -0.000 0.000 0.254 167 Y C 1.009 176.953 175.900 0.073 0.000 1.140 167 Y CA -0.134 58.000 58.100 0.056 0.000 1.272 167 Y CB 0.740 39.226 38.460 0.044 0.000 1.114 167 Y HN -0.186 nan 8.280 nan 0.000 0.525 168 I N 0.578 121.275 120.570 0.212 0.000 2.354 168 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 168 I C -0.272 175.952 176.117 0.178 0.000 0.989 168 I CA -0.293 61.123 61.300 0.193 0.000 1.188 168 I CB 1.502 39.632 38.000 0.217 0.000 1.342 168 I HN -0.119 nan 8.210 nan 0.000 0.457 169 T N 4.248 118.903 114.554 0.168 0.000 2.823 169 T HA 0.408 4.758 4.350 -0.000 0.000 0.279 169 T C -0.302 174.532 174.700 0.224 0.000 0.998 169 T CA -0.519 61.688 62.100 0.178 0.000 0.994 169 T CB 1.447 70.406 68.868 0.153 0.000 0.960 169 T HN 0.475 nan 8.240 nan 0.000 0.448 170 S N 2.958 118.825 115.700 0.278 0.000 2.605 170 S HA 0.461 4.930 4.470 -0.000 0.000 0.308 170 S C -0.729 174.110 174.600 0.399 0.000 1.113 170 S CA -0.954 57.458 58.200 0.353 0.000 1.049 170 S CB 0.929 64.403 63.200 0.457 0.000 1.001 170 S HN 0.521 nan 8.310 nan 0.000 0.480 171 K N 2.071 122.638 120.400 0.278 0.000 2.413 171 K HA 0.521 4.841 4.320 -0.000 0.000 0.257 171 K C -1.168 175.359 176.600 -0.122 0.000 0.946 171 K CA -0.759 55.603 56.287 0.125 0.000 0.823 171 K CB 2.050 34.520 32.500 -0.050 0.000 1.109 171 K HN 0.297 nan 8.250 nan 0.000 0.427 172 V N 5.162 124.959 119.914 -0.195 0.000 2.406 172 V HA 0.333 4.453 4.120 -0.000 0.000 0.272 172 V C -0.000 175.673 176.094 -0.702 0.000 1.043 172 V CA -0.475 61.524 62.300 -0.501 0.000 0.915 172 V CB 0.549 31.987 31.823 -0.641 0.000 0.988 172 V HN 0.637 nan 8.190 nan 0.000 0.466 173 I N 4.029 124.204 120.570 -0.659 0.000 2.389 173 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 173 I C -0.030 175.878 176.117 -0.349 0.000 0.999 173 I CA -0.477 60.457 61.300 -0.610 0.000 1.129 173 I CB 1.804 39.306 38.000 -0.829 0.000 1.288 173 I HN 0.547 nan 8.210 nan 0.000 0.444 174 D N 5.611 125.861 120.400 -0.251 0.000 2.338 174 D HA 0.161 4.801 4.640 -0.000 0.000 0.255 174 D C 0.945 177.271 176.300 0.043 0.000 1.237 174 D CA 0.077 54.048 54.000 -0.048 0.000 0.883 174 D CB 1.777 42.596 40.800 0.031 0.000 1.087 174 D HN 0.733 nan 8.370 nan 0.000 0.485 175 A N 3.585 126.477 122.820 0.120 0.000 1.883 175 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 175 A C 2.245 179.872 177.584 0.072 0.000 1.186 175 A CA 2.197 54.322 52.037 0.147 0.000 0.624 175 A CB -0.681 18.383 19.000 0.107 0.000 0.822 175 A HN 0.685 nan 8.150 nan 0.000 0.444 176 S N -0.197 115.535 115.700 0.053 0.000 2.419 176 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 176 S C 1.413 176.035 174.600 0.036 0.000 1.016 176 S CA 1.498 59.721 58.200 0.038 0.000 0.974 176 S CB -0.415 62.806 63.200 0.035 0.000 0.786 176 S HN 0.680 nan 8.310 nan 0.000 0.492 177 E N 0.942 121.167 120.200 0.041 0.000 2.479 177 E HA 0.191 4.541 4.350 -0.000 0.000 0.193 177 E C -0.161 176.456 176.600 0.028 0.000 1.049 177 E CA -0.059 56.363 56.400 0.035 0.000 0.870 177 E CB 0.121 29.846 29.700 0.042 0.000 0.944 177 E HN 0.523 nan 8.360 nan 0.000 0.492 178 N N 1.133 119.856 118.700 0.038 0.000 2.646 178 N HA 0.070 4.810 4.740 -0.000 0.000 0.303 178 N C 0.327 175.876 175.510 0.065 0.000 1.921 178 N CA 0.051 53.126 53.050 0.043 0.000 0.872 178 N CB 0.928 39.433 38.487 0.030 0.000 1.327 178 N HN 0.127 nan 8.380 nan 0.000 0.492 179 Q N 0.442 120.265 119.800 0.039 0.000 2.181 179 Q HA -0.182 4.158 4.340 -0.000 0.000 0.205 179 Q C 1.319 177.331 176.000 0.019 0.000 0.980 179 Q CA 1.544 57.360 55.803 0.021 0.000 0.862 179 Q CB 0.059 28.802 28.738 0.010 0.000 0.905 179 Q HN 0.509 nan 8.270 nan 0.000 0.429 180 D N 0.876 121.295 120.400 0.033 0.000 2.123 180 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 180 D C 1.868 178.209 176.300 0.068 0.000 0.992 180 D CA 1.081 55.102 54.000 0.036 0.000 0.833 180 D CB -0.525 40.300 40.800 0.041 0.000 0.954 180 D HN 0.291 nan 8.370 nan 0.000 0.455 181 L N 0.367 121.669 121.223 0.131 0.000 2.131 181 L HA 0.032 4.372 4.340 -0.000 0.000 0.206 181 L C 2.884 179.856 176.870 0.169 0.000 1.087 181 L CA 0.895 55.910 54.840 0.292 0.000 0.767 181 L CB -0.435 41.839 42.059 0.359 0.000 0.917 181 L HN 0.058 nan 8.230 nan 0.000 0.441 182 A N 0.087 122.901 122.820 -0.011 0.000 1.933 182 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 182 A C 2.143 179.615 177.584 -0.186 0.000 1.175 182 A CA 1.529 53.399 52.037 -0.278 0.000 0.628 182 A CB -0.307 18.600 19.000 -0.154 0.000 0.814 182 A HN 0.427 nan 8.150 nan 0.000 0.444 183 E N -0.915 119.231 120.200 -0.090 0.000 2.046 183 E HA -0.200 4.150 4.350 -0.000 0.000 0.190 183 E C 2.259 178.786 176.600 -0.121 0.000 0.982 183 E CA 1.091 57.437 56.400 -0.089 0.000 0.800 183 E CB -0.172 29.493 29.700 -0.058 0.000 0.756 183 E HN 0.763 nan 8.360 nan 0.000 0.449 184 Q N -0.134 119.586 119.800 -0.134 0.000 2.096 184 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 184 Q C 0.790 176.478 176.000 -0.519 0.000 0.982 184 Q CA 1.294 56.913 55.803 -0.308 0.000 0.850 184 Q CB 0.066 28.611 28.738 -0.321 0.000 0.901 184 Q HN 0.216 nan 8.270 nan 0.000 0.422 185 F N 0.832 120.741 119.950 -0.070 0.000 2.668 185 F HA 0.230 4.757 4.527 -0.000 0.000 0.297 185 F C -0.099 175.599 175.800 -0.171 0.000 1.124 185 F CA -0.106 57.842 58.000 -0.088 0.000 1.353 185 F CB 0.275 39.270 39.000 -0.008 0.000 0.992 185 F HN 0.035 nan 8.300 nan 0.000 0.524 186 Q N 0.162 119.909 119.800 -0.089 0.000 2.439 186 Q HA -0.174 4.166 4.340 -0.000 0.000 0.325 186 Q C -0.541 175.389 176.000 -0.117 0.000 1.372 186 Q CA 0.049 55.797 55.803 -0.092 0.000 0.909 186 Q CB -1.714 26.990 28.738 -0.057 0.000 1.167 186 Q HN 0.135 nan 8.270 nan 0.000 0.418 187 V N 0.965 120.755 119.914 -0.207 0.000 2.405 187 V HA 0.085 4.205 4.120 -0.000 0.000 0.264 187 V C 1.036 177.057 176.094 -0.121 0.000 1.048 187 V CA 0.114 62.278 62.300 -0.227 0.000 0.966 187 V CB 1.247 32.805 31.823 -0.442 0.000 1.015 187 V HN 0.327 nan 8.190 nan 0.000 0.477 188 V N 4.124 123.996 119.914 -0.071 0.000 3.430 188 V HA 0.418 4.538 4.120 -0.000 0.000 0.211 188 V C 1.345 177.430 176.094 -0.016 0.000 1.173 188 V CA 0.769 63.047 62.300 -0.038 0.000 1.310 188 V CB -0.210 31.597 31.823 -0.027 0.000 1.361 188 V HN 0.815 nan 8.190 nan 0.000 0.512 189 G N 1.243 110.040 108.800 -0.005 0.000 2.415 189 G HA2 0.516 4.476 3.960 -0.000 0.000 0.269 189 G HA3 0.516 4.476 3.960 -0.000 0.000 0.269 189 G C -0.660 174.254 174.900 0.023 0.000 1.209 189 G CA 0.271 45.381 45.100 0.017 0.000 0.835 189 G HN 0.562 nan 8.290 nan 0.000 0.534 190 V N 0.055 119.998 119.914 0.049 0.000 2.960 190 V HA 0.819 4.939 4.120 -0.000 0.000 0.315 190 V C -2.262 173.887 176.094 0.093 0.000 1.087 190 V CA -2.481 59.857 62.300 0.063 0.000 0.982 190 V CB 2.067 33.933 31.823 0.071 0.000 1.039 190 V HN 0.674 nan 8.190 nan 0.000 0.437 191 P HA 0.362 nan 4.420 nan 0.000 0.278 191 P C -1.307 175.997 177.300 0.007 0.000 1.238 191 P CA -0.404 62.731 63.100 0.059 0.000 0.794 191 P CB 1.404 33.139 31.700 0.058 0.000 0.955 192 K N 2.404 122.816 120.400 0.021 0.000 2.323 192 K HA 0.472 4.792 4.320 -0.000 0.000 0.259 192 K C -0.996 175.536 176.600 -0.113 0.000 0.947 192 K CA -0.837 55.416 56.287 -0.057 0.000 0.819 192 K CB 0.662 33.164 32.500 0.004 0.000 1.109 192 K HN 0.258 nan 8.250 nan 0.000 0.429 193 I N 4.159 124.417 120.570 -0.521 0.000 2.336 193 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 193 I C -0.781 175.008 176.117 -0.546 0.000 0.991 193 I CA -0.585 60.297 61.300 -0.697 0.000 1.227 193 I CB 1.825 38.868 38.000 -1.595 0.000 1.366 193 I HN 0.236 nan 8.210 nan 0.000 0.466 194 V N 7.477 127.220 119.914 -0.284 0.000 2.483 194 V HA 0.480 4.600 4.120 -0.000 0.000 0.297 194 V C -0.096 175.774 176.094 -0.372 0.000 1.027 194 V CA -0.549 61.585 62.300 -0.278 0.000 0.855 194 V CB 1.667 33.358 31.823 -0.218 0.000 0.995 194 V HN 0.448 nan 8.190 nan 0.000 0.424 195 I N 4.403 124.786 120.570 -0.312 0.000 2.354 195 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 195 I C 0.376 176.314 176.117 -0.297 0.000 0.989 195 I CA -0.603 60.536 61.300 -0.267 0.000 1.188 195 I CB 1.288 39.221 38.000 -0.112 0.000 1.342 195 I HN 0.706 nan 8.210 nan 0.000 0.457 196 N N 5.104 123.580 118.700 -0.372 0.000 2.727 196 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 196 N C -0.405 174.894 175.510 -0.353 0.000 1.048 196 N CA 0.786 53.646 53.050 -0.316 0.000 0.714 196 N CB -0.983 37.419 38.487 -0.141 0.000 0.959 196 N HN 0.678 nan 8.380 nan 0.000 0.544 197 K N -2.762 117.237 120.400 -0.669 0.000 3.071 197 K HA -0.233 4.087 4.320 -0.000 0.000 0.265 197 K C 1.030 177.615 176.600 -0.024 0.000 1.060 197 K CA 0.835 56.794 56.287 -0.546 0.000 0.767 197 K CB -1.769 30.596 32.500 -0.226 0.000 1.241 197 K HN 0.833 nan 8.250 nan 0.000 0.486 198 G N -1.796 106.951 108.800 -0.088 0.000 2.336 198 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.194 198 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.194 198 G C 0.718 175.630 174.900 0.020 0.000 0.999 198 G CA -0.113 45.037 45.100 0.083 0.000 0.669 198 G HN 0.097 nan 8.290 nan 0.000 0.482 199 V N 0.721 120.620 119.914 -0.025 0.000 2.392 199 V HA 0.313 4.433 4.120 -0.000 0.000 0.249 199 V C 1.558 177.663 176.094 0.019 0.000 1.059 199 V CA 2.571 64.868 62.300 -0.006 0.000 1.051 199 V CB -0.439 31.372 31.823 -0.020 0.000 0.658 199 V HN 1.590 nan 8.190 nan 0.000 0.455 200 A N -0.734 122.089 122.820 0.004 0.000 2.486 200 A HA 0.765 5.085 4.320 -0.000 0.000 0.300 200 A C -0.755 176.809 177.584 -0.033 0.000 1.048 200 A CA -0.572 51.497 52.037 0.054 0.000 0.696 200 A CB 1.657 20.742 19.000 0.142 0.000 1.278 200 A HN 0.310 nan 8.150 nan 0.000 0.405 201 E N 0.266 120.448 120.200 -0.030 0.000 2.321 201 E HA 0.627 4.977 4.350 -0.000 0.000 0.278 201 E C -1.700 174.823 176.600 -0.128 0.000 0.902 201 E CA -0.432 55.890 56.400 -0.130 0.000 0.758 201 E CB 2.498 32.173 29.700 -0.041 0.000 1.213 201 E HN 0.747 nan 8.360 nan 0.000 0.426 202 F N -0.931 118.790 119.950 -0.382 0.000 2.693 202 F HA 0.711 5.238 4.527 -0.000 0.000 0.309 202 F C -1.859 173.801 175.800 -0.234 0.000 1.129 202 F CA -0.976 56.792 58.000 -0.387 0.000 0.948 202 F CB 0.707 39.228 39.000 -0.798 0.000 1.315 202 F HN 0.159 nan 8.300 nan 0.000 0.447 203 V N 1.554 121.515 119.914 0.078 0.000 2.715 203 V HA 0.960 5.080 4.120 -0.000 0.000 0.310 203 V C 0.312 176.486 176.094 0.133 0.000 1.054 203 V CA -0.131 62.186 62.300 0.028 0.000 0.928 203 V CB 0.921 32.756 31.823 0.020 0.000 1.007 203 V HN 1.671 nan 8.190 nan 0.000 0.437 204 G N 2.708 111.565 108.800 0.095 0.000 2.663 204 G HA2 0.333 4.293 3.960 -0.000 0.000 0.686 204 G HA3 0.333 4.293 3.960 -0.000 0.000 0.686 204 G C -0.257 174.756 174.900 0.187 0.000 1.246 204 G CA -0.384 44.782 45.100 0.110 0.000 0.795 204 G HN 1.694 nan 8.290 nan 0.000 0.627 205 A N 1.982 124.891 122.820 0.148 0.000 2.544 205 A HA 0.559 4.879 4.320 -0.000 0.000 0.301 205 A C 0.823 178.533 177.584 0.210 0.000 1.368 205 A CA 0.221 52.386 52.037 0.213 0.000 1.045 205 A CB 0.037 19.145 19.000 0.179 0.000 1.129 205 A HN 0.636 nan 8.150 nan 0.000 0.540 206 Q N 1.672 121.662 119.800 0.317 0.000 2.312 206 Q HA 0.353 4.693 4.340 -0.000 0.000 0.236 206 Q C -2.224 173.927 176.000 0.252 0.000 0.965 206 Q CA -1.580 54.358 55.803 0.225 0.000 0.894 206 Q CB 0.036 28.835 28.738 0.102 0.000 1.225 206 Q HN 0.477 nan 8.270 nan 0.000 0.478 207 P HA 0.017 nan 4.420 nan 0.000 0.272 207 P C 0.619 178.045 177.300 0.210 0.000 1.223 207 P CA -0.133 63.057 63.100 0.149 0.000 0.784 207 P CB 0.680 32.433 31.700 0.089 0.000 0.923 208 E N 1.586 121.896 120.200 0.184 0.000 2.086 208 E HA -0.383 3.967 4.350 -0.000 0.000 0.205 208 E C 1.576 178.341 176.600 0.274 0.000 1.027 208 E CA 1.978 58.515 56.400 0.228 0.000 0.830 208 E CB -0.205 29.565 29.700 0.117 0.000 0.751 208 E HN 0.404 nan 8.360 nan 0.000 0.456 209 N N -0.439 118.360 118.700 0.165 0.000 2.166 209 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 209 N C 1.475 177.040 175.510 0.092 0.000 1.019 209 N CA 1.520 54.644 53.050 0.123 0.000 0.856 209 N CB -0.175 38.350 38.487 0.062 0.000 0.993 209 N HN 0.271 nan 8.380 nan 0.000 0.426 210 A N -0.799 122.068 122.820 0.078 0.000 1.929 210 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 210 A C 2.105 179.703 177.584 0.023 0.000 1.176 210 A CA 0.723 52.747 52.037 -0.022 0.000 0.628 210 A CB -0.960 18.016 19.000 -0.039 0.000 0.816 210 A HN 0.433 nan 8.150 nan 0.000 0.444 211 F N -0.283 119.668 119.950 0.001 0.000 2.134 211 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 211 F C 2.011 177.761 175.800 -0.085 0.000 1.097 211 F CA 1.536 59.548 58.000 0.019 0.000 1.264 211 F CB -0.048 39.050 39.000 0.163 0.000 1.001 211 F HN 0.265 nan 8.300 nan 0.000 0.479 212 L N 0.454 121.815 121.223 0.229 0.000 2.042 212 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 212 L C 2.413 179.301 176.870 0.031 0.000 1.076 212 L CA 2.264 57.169 54.840 0.107 0.000 0.749 212 L CB -1.511 40.692 42.059 0.240 0.000 0.893 212 L HN 0.147 nan 8.230 nan 0.000 0.432 213 G N -1.736 107.048 108.800 -0.027 0.000 2.442 213 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 213 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 213 G C 1.360 176.147 174.900 -0.189 0.000 1.141 213 G CA 1.143 46.155 45.100 -0.146 0.000 0.763 213 G HN 0.494 nan 8.290 nan 0.000 0.554 214 Y N 0.644 120.870 120.300 -0.123 0.000 2.242 214 Y HA 0.173 4.723 4.550 -0.000 0.000 0.291 214 Y C 2.013 177.889 175.900 -0.040 0.000 1.137 214 Y CA -0.152 57.889 58.100 -0.099 0.000 1.181 214 Y CB -0.239 38.133 38.460 -0.147 0.000 0.989 214 Y HN 0.070 nan 8.280 nan 0.000 0.527 218 V N 0.213 120.169 119.914 0.070 0.000 2.343 218 V HA -0.226 3.893 4.120 -0.000 0.000 0.247 218 V C 2.239 178.369 176.094 0.061 0.000 1.051 218 V CA 2.506 64.840 62.300 0.057 0.000 1.036 218 V CB -0.955 30.905 31.823 0.061 0.000 0.654 218 V HN 0.667 nan 8.190 nan 0.000 0.451 219 Y N 1.501 121.796 120.300 -0.009 0.000 2.128 219 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 219 Y C 2.457 178.343 175.900 -0.023 0.000 1.154 219 Y CA 2.107 60.196 58.100 -0.018 0.000 1.149 219 Y CB -0.378 38.072 38.460 -0.016 0.000 0.976 219 Y HN 0.380 nan 8.280 nan 0.000 0.505 220 E N 0.172 120.278 120.200 -0.156 0.000 2.058 220 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 220 E C 2.242 178.715 176.600 -0.211 0.000 0.997 220 E CA 1.755 58.019 56.400 -0.226 0.000 0.801 220 E CB -0.251 29.409 29.700 -0.068 0.000 0.746 220 E HN 0.437 nan 8.360 nan 0.000 0.450 221 K N 0.887 121.213 120.400 -0.123 0.000 2.057 221 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 221 K C 2.086 178.615 176.600 -0.119 0.000 1.049 221 K CA 0.959 57.189 56.287 -0.095 0.000 0.931 221 K CB -0.047 32.423 32.500 -0.050 0.000 0.714 221 K HN 0.087 nan 8.250 nan 0.000 0.440 222 L N 0.909 122.048 121.223 -0.140 0.000 2.093 222 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 222 L C 2.731 179.488 176.870 -0.188 0.000 1.085 222 L CA 1.318 56.080 54.840 -0.130 0.000 0.755 222 L CB -0.374 41.634 42.059 -0.085 0.000 0.904 222 L HN 0.265 nan 8.230 nan 0.000 0.435 223 K N 0.397 120.590 120.400 -0.345 0.000 2.001 223 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 223 K C 2.315 178.798 176.600 -0.194 0.000 1.048 223 K CA 1.285 57.366 56.287 -0.342 0.000 0.932 223 K CB -0.018 32.134 32.500 -0.580 0.000 0.715 223 K HN 0.053 nan 8.250 nan 0.000 0.437 224 R N 1.112 121.505 120.500 -0.177 0.000 2.112 224 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 224 R C 2.057 178.308 176.300 -0.081 0.000 1.137 224 R CA 2.427 58.460 56.100 -0.111 0.000 0.944 224 R CB -0.234 30.008 30.300 -0.095 0.000 0.857 224 R HN 0.463 nan 8.270 nan 0.000 0.435 225 E N -0.221 119.933 120.200 -0.077 0.000 2.478 225 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 225 E C 1.661 178.232 176.600 -0.048 0.000 1.046 225 E CA 0.739 57.107 56.400 -0.054 0.000 0.870 225 E CB -0.008 29.665 29.700 -0.045 0.000 0.818 225 E HN 0.318 nan 8.360 nan 0.000 0.527 226 K N 1.586 121.949 120.400 -0.062 0.000 2.186 226 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 226 K C 1.889 178.466 176.600 -0.039 0.000 1.052 226 K CA 1.217 57.475 56.287 -0.047 0.000 0.965 226 K CB 0.227 32.692 32.500 -0.058 0.000 0.746 226 K HN 0.315 nan 8.250 nan 0.000 0.457 227 E N -0.345 119.827 120.200 -0.047 0.000 2.452 227 E HA -0.020 4.330 4.350 -0.000 0.000 0.197 227 E C 0.625 177.207 176.600 -0.031 0.000 1.022 227 E CA -0.188 56.190 56.400 -0.036 0.000 0.890 227 E CB 0.279 29.954 29.700 -0.041 0.000 0.918 227 E HN 0.095 nan 8.360 nan 0.000 0.496 228 Q N 0.000 119.779 119.800 -0.034 0.000 2.315 228 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 228 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 228 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 228 Q HN 0.000 nan 8.270 nan 0.000 0.481