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 1w8x_1_F DATA FIRST_RESID 7 DATA SEQUENCE LTPAQQAALR NQQAMAANLQ ARQIVLQQSY PVIQQVETQT FDPANRSVFD DATA SEQUENCE VTPANVGIVK GFLVKVTAAI TNNHATEAVA LTDFGPANLV QRVIYYDPDN DATA SEQUENCE QRHTETSGWH LHFVNTAKQG APFLSSMVTD SPIKYGDVMN VIDAPATIAA DATA SEQUENCE GATGELTMYY WVPLAYSETD LTGAVLANVP QSKQRLKLEF ANNNTAFAAV DATA SEQUENCE GANPLEAIYQ GAGAADCEFE EISYTVYQSY LDQLPVGQNG YILPLIDLST DATA SEQUENCE LYNLENSAQA GLTPNVDFVV QYANLYRYLS TIAVFDNGGS FNAGTDINYL DATA SEQUENCE SQRTANFSDT RKLDPKTWAA QTRRRIATDF PKGVYYCDNR DKPIYTLQYG DATA SEQUENCE NVGFVVNPKT VNQNARLLMG YEYFTSRTEL VNAGTIST 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.878 176.870 0.013 0.000 1.165 7 L CA 0.000 54.847 54.840 0.011 0.000 0.813 7 L CB 0.000 42.067 42.059 0.013 0.000 0.961 8 T N 3.310 117.874 114.554 0.016 0.000 2.817 8 T HA 0.177 4.527 4.350 0.000 0.000 0.295 8 T C -1.628 173.079 174.700 0.012 0.000 0.958 8 T CA -0.471 61.640 62.100 0.018 0.000 1.157 8 T CB 0.729 69.611 68.868 0.024 0.000 0.898 8 T HN 0.480 nan 8.240 nan 0.000 0.536 9 P HA -0.006 nan 4.420 nan 0.000 0.217 9 P C 1.451 178.754 177.300 0.005 0.000 1.154 9 P CA 0.640 63.742 63.100 0.004 0.000 0.841 9 P CB 0.092 31.792 31.700 -0.001 0.000 0.788 10 A N 0.431 123.251 122.820 0.001 0.000 1.933 10 A HA -0.204 4.116 4.320 0.000 0.000 0.218 10 A C 2.342 179.949 177.584 0.039 0.000 1.175 10 A CA 1.578 53.624 52.037 0.015 0.000 0.628 10 A CB -1.322 17.676 19.000 -0.003 0.000 0.814 10 A HN 0.223 nan 8.150 nan 0.000 0.444 11 Q N -1.563 118.253 119.800 0.028 0.000 2.187 11 Q HA -0.095 4.245 4.340 0.000 0.000 0.199 11 Q C 2.579 178.586 176.000 0.013 0.000 0.957 11 Q CA 1.352 57.168 55.803 0.022 0.000 0.857 11 Q CB -0.348 28.400 28.738 0.017 0.000 0.929 11 Q HN 0.828 nan 8.270 nan 0.000 0.453 12 Q N 0.686 120.492 119.800 0.011 0.000 2.226 12 Q HA -0.041 4.299 4.340 0.000 0.000 0.204 12 Q C 1.994 177.998 176.000 0.007 0.000 0.975 12 Q CA 1.615 57.422 55.803 0.008 0.000 0.866 12 Q CB -0.662 28.080 28.738 0.007 0.000 0.915 12 Q HN 0.506 nan 8.270 nan 0.000 0.440 13 A N 0.218 123.044 122.820 0.010 0.000 1.935 13 A HA 0.485 4.805 4.320 0.000 0.000 0.214 13 A C 2.667 180.257 177.584 0.009 0.000 1.178 13 A CA 1.358 53.401 52.037 0.010 0.000 0.640 13 A CB -0.508 18.499 19.000 0.013 0.000 0.825 13 A HN 1.060 nan 8.150 nan 0.000 0.447 14 A N -0.617 122.210 122.820 0.013 0.000 2.070 14 A HA 0.070 4.390 4.320 0.000 0.000 0.220 14 A C 1.689 179.269 177.584 -0.008 0.000 1.159 14 A CA 1.401 53.440 52.037 0.004 0.000 0.656 14 A CB -0.364 18.637 19.000 0.003 0.000 0.800 14 A HN 0.387 nan 8.150 nan 0.000 0.453 15 L N -0.919 120.301 121.223 -0.004 0.000 2.529 15 L HA 0.163 4.503 4.340 0.000 0.000 0.223 15 L C 1.984 178.851 176.870 -0.005 0.000 1.113 15 L CA 0.469 55.305 54.840 -0.007 0.000 0.861 15 L CB -0.438 41.619 42.059 -0.004 0.000 1.012 15 L HN 0.259 nan 8.230 nan 0.000 0.461 16 R N 1.110 121.609 120.500 -0.003 0.000 0.912 16 R HA -0.110 4.230 4.340 0.000 0.000 0.066 16 R C 1.448 177.745 176.300 -0.004 0.000 0.470 16 R CA 1.159 57.258 56.100 -0.002 0.000 2.088 16 R CB -0.479 29.821 30.300 0.000 0.000 0.483 16 R HN 0.429 nan 8.270 nan 0.000 0.789 17 N N -1.724 116.973 118.700 -0.006 0.000 2.811 17 N HA -0.357 4.383 4.740 0.000 0.000 0.211 17 N C 1.029 176.531 175.510 -0.012 0.000 0.990 17 N CA 1.978 55.023 53.050 -0.010 0.000 1.362 17 N CB -1.326 37.155 38.487 -0.010 0.000 0.940 17 N HN 0.554 nan 8.380 nan 0.000 0.572 18 Q N 0.124 119.918 119.800 -0.009 0.000 2.124 18 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 18 Q C 1.698 177.693 176.000 -0.009 0.000 0.977 18 Q CA 2.092 57.890 55.803 -0.009 0.000 0.850 18 Q CB -0.113 28.622 28.738 -0.006 0.000 0.901 18 Q HN 0.819 nan 8.270 nan 0.000 0.429 19 Q N -0.937 118.859 119.800 -0.007 0.000 2.187 19 Q HA -0.026 4.314 4.340 0.000 0.000 0.199 19 Q C 1.943 177.938 176.000 -0.008 0.000 0.957 19 Q CA 0.912 56.712 55.803 -0.006 0.000 0.857 19 Q CB 0.039 28.775 28.738 -0.004 0.000 0.929 19 Q HN 0.372 nan 8.270 nan 0.000 0.453 20 A N 0.834 123.648 122.820 -0.010 0.000 1.898 20 A HA -0.153 4.167 4.320 0.000 0.000 0.216 20 A C 2.054 179.628 177.584 -0.018 0.000 1.181 20 A CA 1.092 53.121 52.037 -0.012 0.000 0.620 20 A CB -0.297 18.695 19.000 -0.013 0.000 0.819 20 A HN 0.209 nan 8.150 nan 0.000 0.442 21 M N -0.312 119.275 119.600 -0.022 0.000 2.086 21 M HA -0.124 4.356 4.480 0.000 0.000 0.261 21 M C 2.531 178.817 176.300 -0.023 0.000 1.067 21 M CA 1.679 56.962 55.300 -0.029 0.000 1.116 21 M CB -1.462 31.120 32.600 -0.029 0.000 1.348 21 M HN 0.490 nan 8.290 nan 0.000 0.407 22 A N 0.085 122.895 122.820 -0.016 0.000 1.902 22 A HA 0.007 4.327 4.320 0.000 0.000 0.217 22 A C 2.417 179.996 177.584 -0.010 0.000 1.181 22 A CA 2.069 54.099 52.037 -0.012 0.000 0.623 22 A CB -0.889 18.106 19.000 -0.008 0.000 0.818 22 A HN 0.483 nan 8.150 nan 0.000 0.443 23 A N 0.286 123.101 122.820 -0.008 0.000 1.902 23 A HA -0.219 4.101 4.320 0.000 0.000 0.217 23 A C 1.963 179.544 177.584 -0.006 0.000 1.181 23 A CA 2.136 54.170 52.037 -0.004 0.000 0.623 23 A CB -0.794 18.205 19.000 -0.002 0.000 0.818 23 A HN 0.652 nan 8.150 nan 0.000 0.443 24 N N -0.288 118.404 118.700 -0.013 0.000 2.025 24 N HA -0.169 4.571 4.740 0.000 0.000 0.194 24 N C 1.603 177.102 175.510 -0.018 0.000 1.044 24 N CA 1.759 54.799 53.050 -0.018 0.000 0.851 24 N CB -0.368 38.100 38.487 -0.033 0.000 1.036 24 N HN 0.282 nan 8.380 nan 0.000 0.422 25 L N 1.254 122.464 121.223 -0.022 0.000 2.042 25 L HA -0.177 4.163 4.340 0.000 0.000 0.210 25 L C 2.348 179.211 176.870 -0.011 0.000 1.076 25 L CA 1.862 56.690 54.840 -0.019 0.000 0.749 25 L CB -1.207 40.840 42.059 -0.019 0.000 0.893 25 L HN 0.434 nan 8.230 nan 0.000 0.432 26 Q N -0.945 118.850 119.800 -0.007 0.000 2.084 26 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 26 Q C 2.121 178.122 176.000 0.001 0.000 0.978 26 Q CA 1.856 57.657 55.803 -0.002 0.000 0.844 26 Q CB -0.210 28.528 28.738 0.001 0.000 0.898 26 Q HN 0.649 nan 8.270 nan 0.000 0.426 27 A N 1.335 124.157 122.820 0.003 0.000 1.902 27 A HA -0.222 4.098 4.320 0.000 0.000 0.217 27 A C 2.140 179.726 177.584 0.004 0.000 1.181 27 A CA 1.537 53.580 52.037 0.010 0.000 0.623 27 A CB -0.702 18.307 19.000 0.015 0.000 0.818 27 A HN 0.437 nan 8.150 nan 0.000 0.443 28 R N -0.320 120.177 120.500 -0.004 0.000 2.073 28 R HA -0.198 4.142 4.340 0.000 0.000 0.234 28 R C 2.346 178.641 176.300 -0.009 0.000 1.134 28 R CA 1.951 58.046 56.100 -0.009 0.000 0.952 28 R CB -0.390 29.901 30.300 -0.015 0.000 0.850 28 R HN 0.709 nan 8.270 nan 0.000 0.433 29 Q N 0.079 119.874 119.800 -0.008 0.000 2.096 29 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 29 Q C 2.232 178.229 176.000 -0.005 0.000 0.982 29 Q CA 1.789 57.588 55.803 -0.007 0.000 0.850 29 Q CB -0.126 28.609 28.738 -0.005 0.000 0.901 29 Q HN 0.456 nan 8.270 nan 0.000 0.422 30 I N -0.186 120.384 120.570 -0.001 0.000 2.252 30 I HA -0.234 3.936 4.170 0.000 0.000 0.245 30 I C 2.209 178.324 176.117 -0.004 0.000 1.102 30 I CA 0.683 61.985 61.300 0.002 0.000 1.385 30 I CB -0.176 37.830 38.000 0.010 0.000 1.064 30 I HN 0.040 nan 8.210 nan 0.000 0.414 31 V N 1.195 121.104 119.914 -0.010 0.000 2.287 31 V HA -0.288 3.832 4.120 0.000 0.000 0.248 31 V C 2.393 178.471 176.094 -0.027 0.000 1.053 31 V CA 1.795 64.080 62.300 -0.026 0.000 1.027 31 V CB -0.438 31.367 31.823 -0.030 0.000 0.646 31 V HN 0.361 nan 8.190 nan 0.000 0.447 32 L N -0.585 120.624 121.223 -0.023 0.000 2.083 32 L HA -0.232 4.108 4.340 0.000 0.000 0.209 32 L C 2.662 179.518 176.870 -0.024 0.000 1.083 32 L CA 1.651 56.472 54.840 -0.030 0.000 0.752 32 L CB -0.581 41.461 42.059 -0.029 0.000 0.899 32 L HN 0.414 nan 8.230 nan 0.000 0.433 33 Q N -0.896 118.897 119.800 -0.011 0.000 2.187 33 Q HA -0.136 4.204 4.340 0.000 0.000 0.199 33 Q C 2.166 178.174 176.000 0.014 0.000 0.957 33 Q CA 0.801 56.604 55.803 -0.000 0.000 0.857 33 Q CB 0.058 28.797 28.738 0.002 0.000 0.929 33 Q HN 0.509 nan 8.270 nan 0.000 0.453 34 Q N 0.465 120.271 119.800 0.010 0.000 2.204 34 Q HA 0.036 4.376 4.340 0.000 0.000 0.198 34 Q C 1.313 177.331 176.000 0.030 0.000 0.946 34 Q CA 0.568 56.383 55.803 0.019 0.000 0.859 34 Q CB 0.192 28.937 28.738 0.011 0.000 0.946 34 Q HN 0.259 nan 8.270 nan 0.000 0.474 35 S N -0.504 115.203 115.700 0.013 0.000 2.645 35 S HA 0.341 4.811 4.470 0.000 0.000 0.266 35 S C -0.646 174.005 174.600 0.084 0.000 1.258 35 S CA -0.655 57.559 58.200 0.025 0.000 0.990 35 S CB 0.887 64.072 63.200 -0.026 0.000 0.967 35 S HN 0.196 nan 8.310 nan 0.000 0.556 36 Y N 1.852 122.124 120.300 -0.047 0.000 2.376 36 Y HA 0.519 5.069 4.550 -0.000 0.000 0.340 36 Y C -2.558 173.286 175.900 -0.094 0.000 0.965 36 Y CA -2.272 55.793 58.100 -0.058 0.000 1.078 36 Y CB 1.952 40.384 38.460 -0.047 0.000 1.193 36 Y HN 0.566 nan 8.280 nan 0.000 0.452 37 P HA 0.197 nan 4.420 nan 0.000 0.271 37 P C -1.266 175.803 177.300 -0.385 0.000 1.216 37 P CA 0.128 62.974 63.100 -0.423 0.000 0.776 37 P CB 1.951 33.399 31.700 -0.421 0.000 0.881 38 V N 4.377 124.031 119.914 -0.434 0.000 2.841 38 V HA 0.477 4.597 4.120 0.000 0.000 0.310 38 V C -0.043 175.810 176.094 -0.402 0.000 1.090 38 V CA -0.739 61.302 62.300 -0.432 0.000 0.930 38 V CB 2.475 33.876 31.823 -0.704 0.000 1.014 38 V HN 0.534 nan 8.190 nan 0.000 0.425 39 I N 4.196 124.679 120.570 -0.144 0.000 2.478 39 I HA 0.638 4.808 4.170 0.000 0.000 0.287 39 I C -0.843 175.376 176.117 0.169 0.000 1.042 39 I CA -0.096 61.222 61.300 0.029 0.000 1.067 39 I CB 1.584 39.604 38.000 0.034 0.000 1.233 39 I HN 0.933 nan 8.210 nan 0.000 0.431 40 Q N 5.767 125.758 119.800 0.319 0.000 2.379 40 Q HA 0.386 4.726 4.340 0.000 0.000 0.278 40 Q C -1.370 174.856 176.000 0.378 0.000 1.068 40 Q CA -0.940 55.082 55.803 0.365 0.000 0.816 40 Q CB 1.933 30.854 28.738 0.306 0.000 1.387 40 Q HN 0.672 nan 8.270 nan 0.000 0.413 41 Q N 1.199 121.146 119.800 0.246 0.000 2.330 41 Q HA 0.105 4.445 4.340 0.000 0.000 0.279 41 Q C -0.559 175.445 176.000 0.007 0.000 1.024 41 Q CA 0.133 55.853 55.803 -0.139 0.000 0.900 41 Q CB 1.086 29.671 28.738 -0.254 0.000 1.221 41 Q HN 0.707 nan 8.270 nan 0.000 0.396 42 V N 2.963 122.875 119.914 -0.002 0.000 2.908 42 V HA 0.191 4.311 4.120 0.000 0.000 0.240 42 V C 0.182 176.296 176.094 0.033 0.000 1.117 42 V CA 0.960 63.299 62.300 0.066 0.000 1.133 42 V CB 0.428 32.331 31.823 0.132 0.000 0.857 42 V HN 0.927 nan 8.190 nan 0.000 0.478 43 E N -1.070 119.136 120.200 0.010 0.000 2.388 43 E HA 0.407 4.757 4.350 0.000 0.000 0.282 43 E C -1.653 174.925 176.600 -0.036 0.000 1.026 43 E CA -0.344 56.068 56.400 0.020 0.000 0.820 43 E CB 2.220 31.986 29.700 0.111 0.000 1.226 43 E HN 0.157 nan 8.360 nan 0.000 0.432 44 T N 2.560 117.024 114.554 -0.149 0.000 2.912 44 T HA 0.495 4.845 4.350 0.000 0.000 0.299 44 T C -1.296 173.124 174.700 -0.466 0.000 1.052 44 T CA -0.626 61.283 62.100 -0.318 0.000 0.996 44 T CB 1.748 70.493 68.868 -0.205 0.000 1.070 44 T HN 0.458 nan 8.240 nan 0.000 0.465 45 Q N 0.783 120.090 119.800 -0.821 0.000 2.353 45 Q HA 0.583 4.923 4.340 0.000 0.000 0.275 45 Q C -1.663 174.060 176.000 -0.462 0.000 1.029 45 Q CA -0.605 54.834 55.803 -0.606 0.000 0.848 45 Q CB 2.144 30.474 28.738 -0.679 0.000 1.390 45 Q HN 0.646 nan 8.270 nan 0.000 0.401 46 T N 3.600 118.035 114.554 -0.199 0.000 2.824 46 T HA 0.772 5.122 4.350 0.000 0.000 0.282 46 T C -1.223 173.476 174.700 -0.002 0.000 0.993 46 T CA -0.372 61.623 62.100 -0.176 0.000 0.967 46 T CB 0.359 69.132 68.868 -0.158 0.000 0.960 46 T HN 0.458 nan 8.240 nan 0.000 0.441 47 F N -0.205 119.636 119.950 -0.182 0.000 2.779 47 F HA 0.733 5.260 4.527 0.000 0.000 0.316 47 F C -1.593 174.173 175.800 -0.057 0.000 1.164 47 F CA -1.319 56.640 58.000 -0.068 0.000 0.924 47 F CB 1.144 40.167 39.000 0.039 0.000 1.348 47 F HN 0.301 nan 8.300 nan 0.000 0.467 48 D N 2.281 122.762 120.400 0.134 0.000 2.349 48 D HA 0.367 5.007 4.640 0.000 0.000 0.232 48 D C -1.893 174.560 176.300 0.255 0.000 1.071 48 D CA -2.616 51.419 54.000 0.059 0.000 0.832 48 D CB 2.245 43.099 40.800 0.090 0.000 1.086 48 D HN 0.324 nan 8.370 nan 0.000 0.504 49 P HA -0.076 nan 4.420 nan 0.000 0.228 49 P C 0.881 178.303 177.300 0.203 0.000 1.151 49 P CA 0.412 63.677 63.100 0.274 0.000 0.770 49 P CB 0.264 31.982 31.700 0.030 0.000 0.786 50 A N -0.078 122.849 122.820 0.179 0.000 2.066 50 A HA -0.112 4.208 4.320 0.000 0.000 0.218 50 A C 2.068 179.725 177.584 0.121 0.000 1.157 50 A CA 1.145 53.273 52.037 0.151 0.000 0.670 50 A CB -0.741 18.344 19.000 0.142 0.000 0.804 50 A HN 0.144 nan 8.150 nan 0.000 0.453 51 N N -1.022 117.761 118.700 0.138 0.000 2.349 51 N HA 0.081 4.821 4.740 0.000 0.000 0.180 51 N C 0.753 176.303 175.510 0.066 0.000 1.024 51 N CA 0.658 53.769 53.050 0.102 0.000 0.869 51 N CB 0.113 38.672 38.487 0.120 0.000 1.022 51 N HN 0.518 nan 8.380 nan 0.000 0.433 52 R N -0.176 120.384 120.500 0.101 0.000 2.561 52 R HA 0.229 4.569 4.340 0.000 0.000 0.266 52 R C -0.687 175.612 176.300 -0.002 0.000 1.091 52 R CA -0.044 56.022 56.100 -0.058 0.000 0.927 52 R CB 0.881 31.040 30.300 -0.236 0.000 1.240 52 R HN 0.098 nan 8.270 nan 0.000 0.449 53 S N 1.081 116.752 115.700 -0.048 0.000 2.733 53 S HA 0.209 4.679 4.470 0.000 0.000 0.247 53 S C -0.230 174.458 174.600 0.147 0.000 1.043 53 S CA -0.234 58.067 58.200 0.169 0.000 1.066 53 S CB 0.827 64.151 63.200 0.207 0.000 1.045 53 S HN 0.164 nan 8.310 nan 0.000 0.586 54 V N 2.706 122.492 119.914 -0.212 0.000 2.417 54 V HA 0.644 4.764 4.120 0.000 0.000 0.291 54 V C -1.340 174.447 176.094 -0.510 0.000 1.024 54 V CA -0.554 61.634 62.300 -0.186 0.000 0.861 54 V CB 0.966 32.689 31.823 -0.167 0.000 0.985 54 V HN 0.405 nan 8.190 nan 0.000 0.436 55 F N 2.082 121.971 119.950 -0.103 0.000 2.556 55 F HA 0.473 5.000 4.527 -0.000 0.000 0.314 55 F C -0.071 175.650 175.800 -0.132 0.000 1.106 55 F CA -0.838 57.100 58.000 -0.103 0.000 0.911 55 F CB 1.918 40.883 39.000 -0.059 0.000 1.190 55 F HN 0.385 nan 8.300 nan 0.000 0.448 56 D N 3.170 123.591 120.400 0.034 0.000 2.427 56 D HA 0.360 5.000 4.640 0.000 0.000 0.226 56 D C -0.964 175.338 176.300 0.002 0.000 1.076 56 D CA -0.068 53.916 54.000 -0.027 0.000 0.849 56 D CB 1.427 42.188 40.800 -0.065 0.000 1.052 56 D HN 0.198 nan 8.370 nan 0.000 0.515 57 V N 3.309 123.198 119.914 -0.041 0.000 2.546 57 V HA 0.293 4.413 4.120 0.000 0.000 0.284 57 V C 0.795 176.850 176.094 -0.066 0.000 1.050 57 V CA -0.331 61.950 62.300 -0.031 0.000 0.981 57 V CB 1.665 33.433 31.823 -0.092 0.000 0.990 57 V HN 0.503 nan 8.190 nan 0.000 0.474 58 T N 6.745 121.285 114.554 -0.024 0.000 2.929 58 T HA 0.359 4.709 4.350 0.000 0.000 0.331 58 T C -2.367 172.338 174.700 0.008 0.000 1.120 58 T CA -0.902 61.184 62.100 -0.024 0.000 0.973 58 T CB 0.987 69.848 68.868 -0.011 0.000 1.036 58 T HN 0.481 nan 8.240 nan 0.000 0.502 59 P HA 0.310 nan 4.420 nan 0.000 0.269 59 P C -0.535 176.825 177.300 0.100 0.000 1.215 59 P CA -0.435 62.746 63.100 0.134 0.000 0.780 59 P CB 0.459 32.333 31.700 0.291 0.000 0.898 60 A N 2.284 125.159 122.820 0.090 0.000 2.388 60 A HA 0.223 4.543 4.320 0.000 0.000 0.257 60 A C 0.141 177.711 177.584 -0.023 0.000 1.095 60 A CA -0.279 51.767 52.037 0.015 0.000 0.791 60 A CB -0.284 18.704 19.000 -0.019 0.000 1.029 60 A HN 0.465 nan 8.150 nan 0.000 0.489 61 N N 1.202 119.886 118.700 -0.028 0.000 2.602 61 N HA 0.428 5.168 4.740 0.000 0.000 0.238 61 N C -1.247 174.215 175.510 -0.080 0.000 1.084 61 N CA 0.172 53.204 53.050 -0.029 0.000 0.952 61 N CB 0.902 39.390 38.487 0.002 0.000 1.244 61 N HN 0.307 nan 8.380 nan 0.000 0.512 62 V N 0.318 120.126 119.914 -0.176 0.000 2.711 62 V HA 0.623 4.743 4.120 0.000 0.000 0.304 62 V C 0.829 176.807 176.094 -0.193 0.000 1.097 62 V CA -0.656 61.506 62.300 -0.230 0.000 0.906 62 V CB 1.331 32.878 31.823 -0.460 0.000 1.015 62 V HN 0.783 nan 8.190 nan 0.000 0.427 63 G N 4.903 113.694 108.800 -0.016 0.000 2.582 63 G HA2 -0.265 3.695 3.960 0.000 0.000 0.300 63 G HA3 -0.265 3.695 3.960 0.000 0.000 0.300 63 G C -0.121 174.808 174.900 0.048 0.000 1.300 63 G CA 0.484 45.609 45.100 0.042 0.000 0.959 63 G HN 0.843 nan 8.290 nan 0.000 0.548 64 I N 0.658 121.264 120.570 0.060 0.000 2.325 64 I HA 0.353 4.524 4.170 0.000 0.000 0.291 64 I C 0.455 176.620 176.117 0.079 0.000 1.019 64 I CA -0.638 60.696 61.300 0.056 0.000 1.302 64 I CB 1.460 39.477 38.000 0.027 0.000 1.401 64 I HN 0.302 nan 8.210 nan 0.000 0.485 65 V N 7.599 127.533 119.914 0.033 0.000 2.432 65 V HA 0.171 4.291 4.120 0.000 0.000 0.275 65 V C 0.811 176.848 176.094 -0.094 0.000 1.043 65 V CA -0.303 61.977 62.300 -0.033 0.000 0.925 65 V CB 1.225 32.989 31.823 -0.097 0.000 0.985 65 V HN 0.743 nan 8.190 nan 0.000 0.466 66 K N 2.796 123.137 120.400 -0.097 0.000 2.308 66 K HA 0.483 4.803 4.320 0.000 0.000 0.197 66 K C 0.803 177.304 176.600 -0.164 0.000 1.049 66 K CA 0.708 56.976 56.287 -0.031 0.000 0.991 66 K CB 0.663 33.230 32.500 0.112 0.000 0.836 66 K HN 0.934 nan 8.250 nan 0.000 0.500 67 G N -0.173 108.301 108.800 -0.544 0.000 2.315 67 G HA2 0.344 4.304 3.960 0.000 0.000 0.294 67 G HA3 0.344 4.304 3.960 0.000 0.000 0.294 67 G C -1.951 172.072 174.900 -1.462 0.000 1.300 67 G CA -1.061 43.361 45.100 -1.130 0.000 0.843 67 G HN -0.012 nan 8.290 nan 0.000 0.527 68 F N -0.517 118.848 119.950 -0.976 0.000 2.547 68 F HA 0.673 5.200 4.527 0.000 0.000 0.316 68 F C -0.223 175.468 175.800 -0.182 0.000 1.121 68 F CA -0.848 56.924 58.000 -0.380 0.000 0.911 68 F CB 2.356 41.231 39.000 -0.208 0.000 1.179 68 F HN 0.423 nan 8.300 nan 0.000 0.443 69 L N 4.367 125.862 121.223 0.453 0.000 2.272 69 L HA 0.719 5.059 4.340 0.000 0.000 0.289 69 L C -1.049 176.159 176.870 0.563 0.000 1.032 69 L CA -0.518 54.714 54.840 0.653 0.000 0.810 69 L CB 1.151 43.630 42.059 0.700 0.000 1.205 69 L HN 0.408 nan 8.230 nan 0.000 0.422 70 V N 5.637 125.844 119.914 0.488 0.000 2.357 70 V HA 0.392 4.512 4.120 0.000 0.000 0.284 70 V C 0.057 176.314 176.094 0.271 0.000 1.018 70 V CA -0.821 61.700 62.300 0.367 0.000 0.841 70 V CB 1.166 33.140 31.823 0.252 0.000 0.991 70 V HN 0.722 nan 8.190 nan 0.000 0.437 71 K N 4.285 124.756 120.400 0.119 0.000 2.201 71 K HA 0.677 4.997 4.320 0.000 0.000 0.278 71 K C -1.328 175.240 176.600 -0.054 0.000 1.027 71 K CA -0.345 55.725 56.287 -0.362 0.000 0.909 71 K CB 1.488 33.843 32.500 -0.242 0.000 1.062 71 K HN 0.498 nan 8.250 nan 0.000 0.465 72 V N 3.670 123.536 119.914 -0.079 0.000 2.577 72 V HA 0.334 4.454 4.120 0.000 0.000 0.303 72 V C -0.284 175.826 176.094 0.027 0.000 1.042 72 V CA -0.827 61.538 62.300 0.108 0.000 0.872 72 V CB 1.639 33.656 31.823 0.324 0.000 0.998 72 V HN 1.022 nan 8.190 nan 0.000 0.423 73 T N 1.382 115.938 114.554 0.003 0.000 2.924 73 T HA 0.977 5.327 4.350 0.000 0.000 0.291 73 T C -0.463 174.236 174.700 -0.002 0.000 1.045 73 T CA -0.446 61.659 62.100 0.007 0.000 1.015 73 T CB 2.365 71.228 68.868 -0.010 0.000 1.103 73 T HN 1.448 nan 8.240 nan 0.000 0.496 74 A N 0.363 123.217 122.820 0.058 0.000 2.612 74 A HA 0.898 5.218 4.320 0.000 0.000 0.293 74 A C -1.111 176.551 177.584 0.130 0.000 1.075 74 A CA -0.732 51.367 52.037 0.103 0.000 0.680 74 A CB 1.096 20.263 19.000 0.278 0.000 1.279 74 A HN 1.732 nan 8.150 nan 0.000 0.411 75 A N 0.989 123.895 122.820 0.142 0.000 2.330 75 A HA 0.797 5.117 4.320 0.000 0.000 0.313 75 A C -0.908 176.750 177.584 0.124 0.000 1.124 75 A CA -0.292 51.803 52.037 0.097 0.000 0.774 75 A CB 0.514 19.541 19.000 0.046 0.000 1.198 75 A HN 0.796 nan 8.150 nan 0.000 0.465 76 I N 1.591 122.183 120.570 0.038 0.000 2.545 76 I HA 0.429 4.599 4.170 0.000 0.000 0.292 76 I C -0.324 175.714 176.117 -0.131 0.000 1.040 76 I CA -0.291 60.973 61.300 -0.059 0.000 1.068 76 I CB 2.731 40.669 38.000 -0.104 0.000 1.251 76 I HN 0.578 nan 8.210 nan 0.000 0.424 77 T N 4.002 118.458 114.554 -0.164 0.000 2.807 77 T HA 0.274 4.624 4.350 0.000 0.000 0.279 77 T C -0.398 174.147 174.700 -0.257 0.000 0.993 77 T CA -0.603 61.395 62.100 -0.170 0.000 0.970 77 T CB 1.150 69.958 68.868 -0.101 0.000 0.950 77 T HN 0.416 nan 8.240 nan 0.000 0.441 78 N N 2.759 121.319 118.700 -0.234 0.000 2.485 78 N HA 0.190 4.930 4.740 0.000 0.000 0.243 78 N C -0.021 175.408 175.510 -0.135 0.000 0.987 78 N CA -0.518 52.390 53.050 -0.236 0.000 0.940 78 N CB 0.408 38.761 38.487 -0.224 0.000 1.122 78 N HN 0.368 nan 8.380 nan 0.000 0.509 79 N N 1.506 120.135 118.700 -0.119 0.000 2.276 79 N HA -0.038 4.702 4.740 0.000 0.000 0.212 79 N C -0.323 175.157 175.510 -0.049 0.000 1.127 79 N CA -0.114 52.891 53.050 -0.076 0.000 0.834 79 N CB -0.189 38.250 38.487 -0.079 0.000 1.014 79 N HN 0.654 nan 8.380 nan 0.000 0.491 80 H N 0.320 119.325 119.070 -0.109 0.000 2.871 80 H HA 0.194 4.750 4.556 0.000 0.000 0.355 80 H C 1.327 176.617 175.328 -0.063 0.000 1.092 80 H CA 0.389 56.388 56.048 -0.082 0.000 1.420 80 H CB 1.094 30.806 29.762 -0.084 0.000 1.400 80 H HN 0.133 nan 8.280 nan 0.000 0.604 81 A N 2.584 125.197 122.820 -0.344 0.000 1.969 81 A HA -0.126 4.194 4.320 0.000 0.000 0.218 81 A C 1.867 179.466 177.584 0.024 0.000 1.169 81 A CA 2.173 54.123 52.037 -0.145 0.000 0.635 81 A CB -0.454 18.424 19.000 -0.203 0.000 0.810 81 A HN 0.889 nan 8.150 nan 0.000 0.445 82 T N -5.199 109.498 114.554 0.238 0.000 3.074 82 T HA 0.178 4.528 4.350 0.000 0.000 0.258 82 T C 0.157 174.937 174.700 0.134 0.000 0.891 82 T CA -0.261 61.940 62.100 0.169 0.000 0.867 82 T CB 0.118 69.055 68.868 0.116 0.000 1.261 82 T HN 0.200 nan 8.240 nan 0.000 0.537 83 E N 1.744 122.030 120.200 0.143 0.000 2.242 83 E HA 0.744 5.094 4.350 0.000 0.000 0.275 83 E C -0.185 176.327 176.600 -0.146 0.000 1.002 83 E CA -0.421 55.889 56.400 -0.150 0.000 0.841 83 E CB 1.937 31.366 29.700 -0.452 0.000 1.109 83 E HN 0.538 nan 8.360 nan 0.000 0.394 84 A N 1.694 124.450 122.820 -0.107 0.000 2.239 84 A HA 0.685 5.005 4.320 0.000 0.000 0.303 84 A C -0.112 177.419 177.584 -0.089 0.000 1.114 84 A CA -0.545 51.440 52.037 -0.087 0.000 0.871 84 A CB 0.743 19.715 19.000 -0.047 0.000 1.201 84 A HN 0.401 nan 8.150 nan 0.000 0.506 85 V N -4.024 115.855 119.914 -0.059 0.000 3.007 85 V HA 0.936 5.056 4.120 0.000 0.000 0.311 85 V C -0.225 175.954 176.094 0.142 0.000 1.120 85 V CA -0.332 61.983 62.300 0.024 0.000 0.980 85 V CB 1.096 32.931 31.823 0.019 0.000 1.033 85 V HN 1.856 nan 8.190 nan 0.000 0.429 86 A N 2.762 125.719 122.820 0.229 0.000 2.413 86 A HA 0.857 5.177 4.320 0.000 0.000 0.307 86 A C -0.551 177.158 177.584 0.207 0.000 1.087 86 A CA -0.979 51.203 52.037 0.241 0.000 0.750 86 A CB 1.459 20.519 19.000 0.099 0.000 1.296 86 A HN 1.082 nan 8.150 nan 0.000 0.423 87 L N 1.828 123.070 121.223 0.032 0.000 2.514 87 L HA 0.153 4.493 4.340 0.000 0.000 0.280 87 L C 1.487 178.261 176.870 -0.160 0.000 1.223 87 L CA 0.100 54.760 54.840 -0.300 0.000 0.864 87 L CB 0.516 42.429 42.059 -0.243 0.000 1.118 87 L HN 0.998 nan 8.230 nan 0.000 0.494 88 T N -2.005 112.426 114.554 -0.206 0.000 2.770 88 T HA 0.090 4.440 4.350 0.000 0.000 0.281 88 T C 0.740 175.358 174.700 -0.137 0.000 0.981 88 T CA -0.792 61.203 62.100 -0.174 0.000 0.955 88 T CB 0.792 69.522 68.868 -0.230 0.000 1.060 88 T HN 0.503 nan 8.240 nan 0.000 0.531 89 D N -0.242 120.050 120.400 -0.180 0.000 2.178 89 D HA -0.011 4.629 4.640 0.000 0.000 0.201 89 D C 1.522 177.978 176.300 0.260 0.000 0.980 89 D CA 1.039 55.028 54.000 -0.017 0.000 0.842 89 D CB -0.221 40.524 40.800 -0.092 0.000 0.948 89 D HN 0.468 nan 8.370 nan 0.000 0.472 90 F N 0.205 120.093 119.950 -0.104 0.000 2.473 90 F HA 0.241 4.768 4.527 0.000 0.000 0.294 90 F C 2.201 177.954 175.800 -0.079 0.000 1.103 90 F CA 0.428 58.404 58.000 -0.041 0.000 1.442 90 F CB -0.948 38.004 39.000 -0.080 0.000 1.097 90 F HN -0.020 nan 8.300 nan 0.000 0.547 91 G N 2.643 111.470 108.800 0.044 0.000 2.685 91 G HA2 -0.341 3.619 3.960 0.000 0.000 0.329 91 G HA3 -0.341 3.619 3.960 0.000 0.000 0.329 91 G C -1.107 173.766 174.900 -0.045 0.000 1.271 91 G CA 0.580 45.621 45.100 -0.098 0.000 1.003 91 G HN 0.211 nan 8.290 nan 0.000 0.549 92 P HA 0.043 nan 4.420 nan 0.000 0.225 92 P C 1.665 178.975 177.300 0.018 0.000 1.148 92 P CA 2.319 65.425 63.100 0.010 0.000 0.779 92 P CB -0.379 31.319 31.700 -0.002 0.000 0.780 93 A N 0.190 122.979 122.820 -0.052 0.000 2.121 93 A HA -0.116 4.204 4.320 0.000 0.000 0.218 93 A C 1.879 179.595 177.584 0.221 0.000 1.154 93 A CA 1.115 53.119 52.037 -0.055 0.000 0.679 93 A CB -1.036 17.826 19.000 -0.230 0.000 0.795 93 A HN 0.128 nan 8.150 nan 0.000 0.458 94 N N -0.361 118.467 118.700 0.213 0.000 2.314 94 N HA 0.174 4.914 4.740 0.000 0.000 0.200 94 N C 1.103 176.754 175.510 0.235 0.000 1.135 94 N CA 0.099 53.297 53.050 0.246 0.000 0.835 94 N CB 0.028 38.644 38.487 0.214 0.000 0.989 94 N HN 0.482 nan 8.380 nan 0.000 0.478 95 L N -0.300 121.094 121.223 0.285 0.000 2.141 95 L HA -0.012 4.328 4.340 0.000 0.000 0.209 95 L C 0.328 177.375 176.870 0.295 0.000 1.094 95 L CA 0.804 55.844 54.840 0.332 0.000 0.763 95 L CB 0.193 42.470 42.059 0.363 0.000 0.908 95 L HN -0.116 nan 8.230 nan 0.000 0.437 96 V N -0.001 120.010 119.914 0.162 0.000 2.370 96 V HA 0.121 4.241 4.120 0.000 0.000 0.283 96 V C 0.556 176.556 176.094 -0.156 0.000 1.023 96 V CA -0.525 61.645 62.300 -0.216 0.000 0.857 96 V CB 1.678 33.068 31.823 -0.722 0.000 0.985 96 V HN 0.184 nan 8.190 nan 0.000 0.443 97 Q N 3.568 123.288 119.800 -0.134 0.000 2.123 97 Q HA 0.201 4.541 4.340 0.000 0.000 0.196 97 Q C 0.451 176.359 176.000 -0.153 0.000 0.958 97 Q CA 1.016 56.783 55.803 -0.061 0.000 0.841 97 Q CB 0.442 29.180 28.738 0.000 0.000 0.915 97 Q HN 0.613 nan 8.270 nan 0.000 0.455 98 R N -0.756 119.602 120.500 -0.235 0.000 2.707 98 R HA 0.616 4.956 4.340 0.000 0.000 0.272 98 R C -1.401 174.707 176.300 -0.320 0.000 1.011 98 R CA -0.482 55.469 56.100 -0.248 0.000 0.893 98 R CB 2.375 32.579 30.300 -0.160 0.000 1.233 98 R HN -0.181 nan 8.270 nan 0.000 0.464 99 V N 3.232 122.966 119.914 -0.300 0.000 2.686 99 V HA 0.577 4.697 4.120 0.000 0.000 0.306 99 V C -1.029 174.933 176.094 -0.220 0.000 1.065 99 V CA -0.740 61.378 62.300 -0.303 0.000 0.894 99 V CB 2.083 33.694 31.823 -0.353 0.000 1.004 99 V HN 0.533 nan 8.190 nan 0.000 0.424 100 I N 4.696 125.156 120.570 -0.184 0.000 2.569 100 I HA 0.493 4.663 4.170 0.000 0.000 0.290 100 I C -1.160 174.874 176.117 -0.138 0.000 1.088 100 I CA -0.526 60.670 61.300 -0.174 0.000 1.047 100 I CB 1.973 39.885 38.000 -0.147 0.000 1.237 100 I HN 0.638 nan 8.210 nan 0.000 0.421 101 Y N 6.093 126.209 120.300 -0.306 0.000 2.409 101 Y HA 0.715 5.265 4.550 -0.000 0.000 0.343 101 Y C -1.735 173.994 175.900 -0.284 0.000 0.973 101 Y CA -0.854 57.105 58.100 -0.235 0.000 1.064 101 Y CB 1.354 39.685 38.460 -0.214 0.000 1.207 101 Y HN 0.463 nan 8.280 nan 0.000 0.452 102 Y N 4.128 123.871 120.300 -0.928 0.000 2.425 102 Y HA 0.305 4.855 4.550 0.000 0.000 0.344 102 Y C -0.251 175.085 175.900 -0.941 0.000 0.969 102 Y CA -1.183 56.556 58.100 -0.601 0.000 1.052 102 Y CB 1.309 39.578 38.460 -0.320 0.000 1.215 102 Y HN 0.716 nan 8.280 nan 0.000 0.451 103 D N 2.288 122.540 120.400 -0.246 0.000 2.478 103 D HA 0.251 4.891 4.640 0.000 0.000 0.269 103 D C -2.193 174.101 176.300 -0.010 0.000 1.232 103 D CA -2.226 51.728 54.000 -0.078 0.000 1.059 103 D CB 0.245 41.185 40.800 0.232 0.000 1.104 103 D HN 0.165 nan 8.370 nan 0.000 0.566 104 P HA -0.069 nan 4.420 nan 0.000 0.221 104 P C 0.075 177.392 177.300 0.029 0.000 1.145 104 P CA 1.059 64.176 63.100 0.028 0.000 0.795 104 P CB 0.098 31.827 31.700 0.049 0.000 0.775 105 D N -1.982 118.453 120.400 0.059 0.000 2.328 105 D HA 0.034 4.674 4.640 0.000 0.000 0.221 105 D C 0.384 176.717 176.300 0.054 0.000 1.072 105 D CA 0.100 54.132 54.000 0.053 0.000 0.850 105 D CB -0.665 40.176 40.800 0.069 0.000 0.922 105 D HN 0.005 nan 8.370 nan 0.000 0.516 106 N N 1.101 119.833 118.700 0.054 0.000 2.741 106 N HA -0.229 4.511 4.740 0.000 0.000 0.250 106 N C -0.324 175.302 175.510 0.194 0.000 1.115 106 N CA 0.453 53.549 53.050 0.077 0.000 0.724 106 N CB -0.909 37.571 38.487 -0.011 0.000 1.090 106 N HN 0.165 nan 8.380 nan 0.000 0.558 107 Q N 1.042 120.953 119.800 0.184 0.000 2.279 107 Q HA 0.300 4.640 4.340 0.000 0.000 0.256 107 Q C -0.125 176.004 176.000 0.215 0.000 0.937 107 Q CA -0.288 55.618 55.803 0.172 0.000 0.933 107 Q CB 0.752 29.566 28.738 0.127 0.000 1.189 107 Q HN 0.300 nan 8.270 nan 0.000 0.417 108 R N 3.959 124.509 120.500 0.083 0.000 2.438 108 R HA 0.190 4.530 4.340 0.000 0.000 0.287 108 R C -0.088 176.216 176.300 0.007 0.000 1.077 108 R CA 0.069 56.077 56.100 -0.154 0.000 1.034 108 R CB 0.421 30.536 30.300 -0.309 0.000 0.993 108 R HN 0.885 nan 8.270 nan 0.000 0.459 109 H N 0.915 119.925 119.070 -0.100 0.000 4.661 109 H HA 0.147 4.703 4.556 0.000 0.000 0.141 109 H C 0.060 175.295 175.328 -0.155 0.000 1.436 109 H CA -0.455 55.562 56.048 -0.052 0.000 1.052 109 H CB 0.142 29.950 29.762 0.078 0.000 1.383 109 H HN 0.434 nan 8.280 nan 0.000 0.422 110 T N 1.381 115.927 114.554 -0.014 0.000 2.940 110 T HA 0.087 4.437 4.350 0.000 0.000 0.309 110 T C 0.087 174.700 174.700 -0.144 0.000 1.056 110 T CA 0.522 62.531 62.100 -0.152 0.000 1.137 110 T CB 0.315 69.053 68.868 -0.216 0.000 0.976 110 T HN 0.419 nan 8.240 nan 0.000 0.547 111 E N 1.784 121.902 120.200 -0.135 0.000 2.542 111 E HA 0.439 4.789 4.350 0.000 0.000 0.298 111 E C -0.867 175.672 176.600 -0.101 0.000 0.980 111 E CA -0.493 55.829 56.400 -0.129 0.000 0.792 111 E CB 1.032 30.665 29.700 -0.111 0.000 1.463 111 E HN 0.584 nan 8.360 nan 0.000 0.389 112 T N 1.158 115.623 114.554 -0.147 0.000 2.665 112 T HA 0.469 4.819 4.350 0.000 0.000 0.303 112 T C -0.997 173.547 174.700 -0.262 0.000 1.334 112 T CA -0.158 61.847 62.100 -0.158 0.000 1.011 112 T CB 1.008 69.838 68.868 -0.063 0.000 1.573 112 T HN 0.457 nan 8.240 nan 0.000 0.492 113 S N 0.011 115.473 115.700 -0.396 0.000 2.617 113 S HA 0.487 4.957 4.470 0.000 0.000 0.269 113 S C 1.637 175.942 174.600 -0.492 0.000 1.292 113 S CA 0.044 57.937 58.200 -0.512 0.000 1.010 113 S CB 0.883 63.519 63.200 -0.940 0.000 0.944 113 S HN 1.079 nan 8.310 nan 0.000 0.536 114 G N 1.215 109.804 108.800 -0.353 0.000 2.440 114 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 114 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 114 G C 1.324 176.206 174.900 -0.030 0.000 1.154 114 G CA 0.805 45.764 45.100 -0.234 0.000 0.767 114 G HN 0.960 nan 8.290 nan 0.000 0.552 115 W N 0.194 121.451 121.300 -0.072 0.000 2.388 115 W HA -0.044 4.616 4.660 0.000 0.000 0.294 115 W C 1.799 178.013 176.519 -0.509 0.000 1.212 115 W CA 0.881 57.989 57.345 -0.395 0.000 1.271 115 W CB -1.084 28.105 29.460 -0.452 0.000 1.126 115 W HN 0.425 nan 8.180 nan 0.000 0.535 116 H N 1.167 119.806 119.070 -0.719 0.000 2.357 116 H HA -0.172 4.384 4.556 0.000 0.000 0.301 116 H C 2.359 177.557 175.328 -0.217 0.000 1.082 116 H CA 1.742 57.517 56.048 -0.453 0.000 1.342 116 H CB -0.071 29.223 29.762 -0.779 0.000 1.389 116 H HN 0.116 nan 8.280 nan 0.000 0.511 117 L N 0.968 121.956 121.223 -0.392 0.000 2.042 117 L HA -0.196 4.144 4.340 0.000 0.000 0.210 117 L C 2.555 179.323 176.870 -0.171 0.000 1.076 117 L CA 2.371 57.020 54.840 -0.318 0.000 0.749 117 L CB -1.070 40.868 42.059 -0.203 0.000 0.893 117 L HN 0.359 nan 8.230 nan 0.000 0.432 118 H N -1.007 117.977 119.070 -0.144 0.000 2.353 118 H HA -0.188 4.368 4.556 0.000 0.000 0.300 118 H C 1.917 177.217 175.328 -0.046 0.000 1.090 118 H CA 2.230 58.187 56.048 -0.152 0.000 1.327 118 H CB -0.564 29.079 29.762 -0.197 0.000 1.383 118 H HN 0.470 nan 8.280 nan 0.000 0.508 119 F N -0.758 119.072 119.950 -0.199 0.000 2.216 119 F HA -0.158 4.369 4.527 0.000 0.000 0.300 119 F C 2.526 178.253 175.800 -0.122 0.000 1.085 119 F CA 0.556 58.486 58.000 -0.116 0.000 1.326 119 F CB -0.038 38.936 39.000 -0.043 0.000 1.027 119 F HN 0.085 nan 8.300 nan 0.000 0.497 120 V N 0.261 120.164 119.914 -0.018 0.000 2.427 120 V HA -0.285 3.835 4.120 0.000 0.000 0.248 120 V C 1.644 177.678 176.094 -0.101 0.000 1.051 120 V CA 1.964 64.237 62.300 -0.045 0.000 1.048 120 V CB -0.782 30.953 31.823 -0.146 0.000 0.666 120 V HN 0.376 nan 8.190 nan 0.000 0.456 121 N N -0.263 118.286 118.700 -0.252 0.000 2.104 121 N HA -0.189 4.551 4.740 0.000 0.000 0.190 121 N C 1.834 177.202 175.510 -0.237 0.000 1.024 121 N CA 1.819 54.592 53.050 -0.460 0.000 0.853 121 N CB -0.214 37.568 38.487 -1.175 0.000 1.008 121 N HN 0.414 nan 8.380 nan 0.000 0.424 122 T N 0.570 115.020 114.554 -0.172 0.000 2.708 122 T HA -0.093 4.257 4.350 0.000 0.000 0.266 122 T C 2.062 176.733 174.700 -0.048 0.000 1.037 122 T CA 1.196 63.273 62.100 -0.037 0.000 1.146 122 T CB -0.329 68.497 68.868 -0.070 0.000 0.865 122 T HN 0.333 nan 8.240 nan 0.000 0.435 123 A N 1.910 124.709 122.820 -0.035 0.000 1.908 123 A HA -0.145 4.175 4.320 0.000 0.000 0.218 123 A C 2.265 179.841 177.584 -0.013 0.000 1.181 123 A CA 1.365 53.346 52.037 -0.093 0.000 0.627 123 A CB -0.323 18.564 19.000 -0.189 0.000 0.818 123 A HN 0.303 nan 8.150 nan 0.000 0.445 124 K N -0.584 119.812 120.400 -0.006 0.000 2.217 124 K HA -0.138 4.182 4.320 0.000 0.000 0.202 124 K C 2.121 178.704 176.600 -0.028 0.000 1.051 124 K CA 1.405 57.678 56.287 -0.023 0.000 0.952 124 K CB -0.201 32.258 32.500 -0.069 0.000 0.736 124 K HN 0.771 nan 8.250 nan 0.000 0.453 125 Q N -0.001 119.801 119.800 0.004 0.000 2.187 125 Q HA -0.069 4.271 4.340 0.000 0.000 0.199 125 Q C 0.676 176.664 176.000 -0.019 0.000 0.957 125 Q CA 1.305 57.117 55.803 0.014 0.000 0.857 125 Q CB 0.267 29.066 28.738 0.102 0.000 0.929 125 Q HN 0.422 nan 8.270 nan 0.000 0.453 126 G N -0.568 108.214 108.800 -0.029 0.000 2.141 126 G HA2 -0.150 3.810 3.960 0.000 0.000 0.231 126 G HA3 -0.150 3.810 3.960 0.000 0.000 0.231 126 G C -0.058 174.801 174.900 -0.068 0.000 0.984 126 G CA 0.174 45.248 45.100 -0.043 0.000 0.660 126 G HN 0.840 nan 8.290 nan 0.000 0.525 127 A N -1.275 121.502 122.820 -0.072 0.000 2.586 127 A HA 0.790 5.110 4.320 0.000 0.000 0.291 127 A C -3.155 174.395 177.584 -0.056 0.000 1.062 127 A CA -0.746 51.241 52.037 -0.084 0.000 0.666 127 A CB 0.714 19.675 19.000 -0.066 0.000 1.281 127 A HN 0.157 nan 8.150 nan 0.000 0.421 128 P HA 0.130 nan 4.420 nan 0.000 0.258 128 P C -0.350 177.015 177.300 0.107 0.000 1.172 128 P CA 0.518 63.634 63.100 0.026 0.000 0.762 128 P CB -0.147 31.570 31.700 0.027 0.000 0.764 129 F N 5.762 125.718 119.950 0.010 0.000 2.580 129 F HA -0.069 4.458 4.527 0.000 0.000 0.398 129 F C 1.175 176.996 175.800 0.035 0.000 1.023 129 F CA 0.377 58.392 58.000 0.025 0.000 1.188 129 F CB -0.424 38.615 39.000 0.066 0.000 1.005 129 F HN 0.274 nan 8.300 nan 0.000 0.546 130 L N 3.562 124.429 121.223 -0.595 0.000 3.976 130 L HA -0.328 4.012 4.340 0.000 0.000 0.418 130 L C 0.657 177.377 176.870 -0.250 0.000 1.177 130 L CA 0.549 55.055 54.840 -0.557 0.000 0.968 130 L CB -2.384 39.193 42.059 -0.803 0.000 1.933 130 L HN 0.726 nan 8.230 nan 0.000 0.976 131 S N -1.838 113.780 115.700 -0.137 0.000 2.645 131 S HA 0.515 4.985 4.470 0.000 0.000 0.266 131 S C 0.324 174.876 174.600 -0.080 0.000 1.258 131 S CA -0.048 58.110 58.200 -0.070 0.000 0.990 131 S CB 2.183 65.368 63.200 -0.025 0.000 0.967 131 S HN 0.273 nan 8.310 nan 0.000 0.556 132 S N 1.439 117.109 115.700 -0.051 0.000 2.474 132 S HA 0.405 4.875 4.470 0.000 0.000 0.321 132 S C -0.356 174.223 174.600 -0.035 0.000 1.080 132 S CA -0.831 57.343 58.200 -0.044 0.000 1.106 132 S CB 0.001 63.187 63.200 -0.024 0.000 0.984 132 S HN 0.774 nan 8.310 nan 0.000 0.464 133 M N 5.883 125.454 119.600 -0.047 0.000 2.238 133 M HA 0.370 4.850 4.480 0.000 0.000 0.347 133 M C -1.064 175.217 176.300 -0.032 0.000 1.173 133 M CA -0.255 55.019 55.300 -0.044 0.000 1.147 133 M CB 0.640 33.204 32.600 -0.061 0.000 1.547 133 M HN 0.423 nan 8.290 nan 0.000 0.455 134 V N 4.709 124.610 119.914 -0.022 0.000 2.465 134 V HA 0.470 4.590 4.120 0.000 0.000 0.279 134 V C 0.440 176.523 176.094 -0.017 0.000 1.045 134 V CA -0.221 62.073 62.300 -0.011 0.000 0.938 134 V CB 1.005 32.825 31.823 -0.004 0.000 0.986 134 V HN 1.023 nan 8.190 nan 0.000 0.467 135 T N -0.090 114.458 114.554 -0.011 0.000 2.838 135 T HA 0.353 4.703 4.350 0.000 0.000 0.292 135 T C 0.272 174.974 174.700 0.003 0.000 1.113 135 T CA -0.259 61.831 62.100 -0.016 0.000 1.008 135 T CB 1.908 70.752 68.868 -0.041 0.000 1.259 135 T HN 0.619 nan 8.240 nan 0.000 0.520 136 D N -0.134 120.267 120.400 0.002 0.000 2.328 136 D HA 0.083 4.723 4.640 0.000 0.000 0.226 136 D C 0.655 176.971 176.300 0.026 0.000 1.066 136 D CA -0.191 53.816 54.000 0.012 0.000 0.861 136 D CB -0.356 40.447 40.800 0.005 0.000 0.912 136 D HN 0.388 nan 8.370 nan 0.000 0.521 137 S N 1.827 117.552 115.700 0.041 0.000 2.525 137 S HA 0.091 4.561 4.470 0.000 0.000 0.285 137 S C -1.042 173.612 174.600 0.090 0.000 1.283 137 S CA -0.923 57.326 58.200 0.082 0.000 1.072 137 S CB 0.996 64.286 63.200 0.151 0.000 0.867 137 S HN 0.099 nan 8.310 nan 0.000 0.492 138 P HA 0.079 nan 4.420 nan 0.000 0.227 138 P C 0.124 177.442 177.300 0.030 0.000 1.161 138 P CA 0.274 63.398 63.100 0.040 0.000 0.788 138 P CB -0.017 31.698 31.700 0.025 0.000 0.822 139 I N 1.169 121.771 120.570 0.054 0.000 2.648 139 I HA -0.020 4.150 4.170 0.000 0.000 0.284 139 I C 1.332 177.395 176.117 -0.089 0.000 1.153 139 I CA 0.271 61.543 61.300 -0.045 0.000 1.426 139 I CB 0.237 38.207 38.000 -0.050 0.000 1.381 139 I HN -0.272 nan 8.210 nan 0.000 0.571 140 K N 6.667 126.961 120.400 -0.177 0.000 3.000 140 K HA 0.098 4.418 4.320 0.000 0.000 0.265 140 K C -0.733 175.774 176.600 -0.154 0.000 1.260 140 K CA -0.020 56.193 56.287 -0.124 0.000 1.209 140 K CB -0.523 31.924 32.500 -0.090 0.000 1.484 140 K HN 0.388 nan 8.250 nan 0.000 0.283 141 Y N 0.441 120.730 120.300 -0.019 0.000 2.281 141 Y HA 0.317 4.867 4.550 0.000 0.000 0.337 141 Y C 1.546 177.433 175.900 -0.023 0.000 1.304 141 Y CA 0.588 58.673 58.100 -0.024 0.000 1.465 141 Y CB 0.929 39.373 38.460 -0.027 0.000 1.350 141 Y HN 0.471 nan 8.280 nan 0.000 0.575 142 G N 0.155 109.049 108.800 0.157 0.000 2.302 142 G HA2 -0.069 3.891 3.960 0.000 0.000 0.264 142 G HA3 -0.069 3.891 3.960 0.000 0.000 0.264 142 G C -1.768 173.155 174.900 0.039 0.000 1.335 142 G CA -0.866 44.279 45.100 0.074 0.000 0.982 142 G HN 0.540 nan 8.290 nan 0.000 0.473 143 D N 0.501 120.914 120.400 0.022 0.000 2.470 143 D HA 0.436 5.076 4.640 0.000 0.000 0.226 143 D C 1.354 177.660 176.300 0.011 0.000 1.196 143 D CA 0.195 54.202 54.000 0.012 0.000 0.979 143 D CB 0.740 41.547 40.800 0.012 0.000 1.059 143 D HN 0.268 nan 8.370 nan 0.000 0.515 144 V N 3.155 123.074 119.914 0.008 0.000 2.672 144 V HA -0.022 4.098 4.120 0.000 0.000 0.242 144 V C 1.874 177.970 176.094 0.003 0.000 1.059 144 V CA 0.715 63.017 62.300 0.002 0.000 1.081 144 V CB -0.092 31.728 31.823 -0.005 0.000 0.752 144 V HN 0.557 nan 8.190 nan 0.000 0.472 145 M N -0.423 119.177 119.600 0.001 0.000 2.371 145 M HA 0.286 4.766 4.480 0.000 0.000 0.246 145 M C 0.380 176.694 176.300 0.022 0.000 1.103 145 M CA 0.105 55.410 55.300 0.007 0.000 1.010 145 M CB -0.643 31.953 32.600 -0.007 0.000 1.457 145 M HN 0.379 nan 8.290 nan 0.000 0.486 146 N N 1.207 119.919 118.700 0.021 0.000 2.705 146 N HA -0.142 4.598 4.740 0.000 0.000 0.255 146 N C 1.009 176.557 175.510 0.064 0.000 1.008 146 N CA 0.252 53.324 53.050 0.037 0.000 0.742 146 N CB -1.125 37.389 38.487 0.045 0.000 0.906 146 N HN 0.148 nan 8.380 nan 0.000 0.541 147 V N -0.221 119.714 119.914 0.035 0.000 2.255 147 V HA -0.107 4.013 4.120 0.000 0.000 0.247 147 V C 1.405 177.601 176.094 0.170 0.000 1.051 147 V CA 1.570 63.904 62.300 0.056 0.000 1.018 147 V CB 0.023 31.762 31.823 -0.140 0.000 0.641 147 V HN 0.405 nan 8.190 nan 0.000 0.445 148 I N 0.407 121.026 120.570 0.082 0.000 2.447 148 I HA 0.504 4.674 4.170 0.000 0.000 0.287 148 I C -1.139 175.012 176.117 0.056 0.000 1.023 148 I CA -0.317 61.039 61.300 0.095 0.000 1.083 148 I CB 1.795 39.831 38.000 0.060 0.000 1.245 148 I HN 0.258 nan 8.210 nan 0.000 0.434 149 D N 5.464 125.901 120.400 0.062 0.000 2.717 149 D HA 0.786 5.426 4.640 0.000 0.000 0.223 149 D C -1.670 174.670 176.300 0.068 0.000 1.240 149 D CA -0.310 53.724 54.000 0.056 0.000 0.801 149 D CB 2.255 43.090 40.800 0.059 0.000 1.556 149 D HN 0.697 nan 8.370 nan 0.000 0.462 150 A N 2.437 125.300 122.820 0.072 0.000 2.532 150 A HA 0.643 4.963 4.320 0.000 0.000 0.296 150 A C -2.818 174.842 177.584 0.128 0.000 1.058 150 A CA -1.154 50.950 52.037 0.112 0.000 0.729 150 A CB 1.415 20.465 19.000 0.084 0.000 1.285 150 A HN 0.438 nan 8.150 nan 0.000 0.396 151 P HA 0.278 nan 4.420 nan 0.000 0.268 151 P C 0.988 178.411 177.300 0.204 0.000 1.204 151 P CA 0.506 63.698 63.100 0.153 0.000 0.768 151 P CB 1.232 33.005 31.700 0.121 0.000 0.842 152 A N 3.483 126.382 122.820 0.131 0.000 1.978 152 A HA -0.031 4.289 4.320 0.000 0.000 0.220 152 A C 1.117 178.814 177.584 0.190 0.000 1.170 152 A CA 1.891 54.000 52.037 0.120 0.000 0.636 152 A CB -0.925 18.117 19.000 0.071 0.000 0.810 152 A HN 0.741 nan 8.150 nan 0.000 0.448 153 T N -3.746 110.913 114.554 0.175 0.000 2.883 153 T HA 0.676 5.026 4.350 0.000 0.000 0.301 153 T C -0.867 173.855 174.700 0.036 0.000 1.158 153 T CA -0.625 61.562 62.100 0.145 0.000 1.007 153 T CB 1.504 70.412 68.868 0.067 0.000 1.186 153 T HN 0.174 nan 8.240 nan 0.000 0.499 154 I N 1.772 122.287 120.570 -0.093 0.000 2.439 154 I HA 0.567 4.737 4.170 0.000 0.000 0.283 154 I C 0.638 176.672 176.117 -0.138 0.000 1.023 154 I CA -1.125 60.062 61.300 -0.187 0.000 1.100 154 I CB 1.411 39.162 38.000 -0.415 0.000 1.238 154 I HN 1.025 nan 8.210 nan 0.000 0.445 155 A N 4.693 127.462 122.820 -0.085 0.000 2.346 155 A HA 0.698 5.018 4.320 0.000 0.000 0.252 155 A C 0.658 178.202 177.584 -0.067 0.000 1.089 155 A CA -0.245 51.755 52.037 -0.061 0.000 0.797 155 A CB 0.437 19.415 19.000 -0.036 0.000 1.047 155 A HN 0.838 nan 8.150 nan 0.000 0.494 156 A N -0.054 122.743 122.820 -0.040 0.000 2.567 156 A HA 0.457 4.777 4.320 0.000 0.000 0.240 156 A C 1.623 179.189 177.584 -0.030 0.000 1.053 156 A CA 0.928 52.955 52.037 -0.016 0.000 0.755 156 A CB -1.020 18.001 19.000 0.034 0.000 0.978 156 A HN 2.756 nan 8.150 nan 0.000 0.507 157 G N 0.708 109.482 108.800 -0.043 0.000 2.176 157 G HA2 0.148 4.108 3.960 0.000 0.000 0.253 157 G HA3 0.148 4.108 3.960 0.000 0.000 0.253 157 G C 0.521 175.389 174.900 -0.054 0.000 0.979 157 G CA 0.616 45.688 45.100 -0.046 0.000 0.641 157 G HN 2.197 nan 8.290 nan 0.000 0.530 158 A N -0.578 122.200 122.820 -0.069 0.000 2.281 158 A HA 0.880 5.200 4.320 0.000 0.000 0.329 158 A C 0.178 177.707 177.584 -0.092 0.000 1.122 158 A CA 0.540 52.535 52.037 -0.070 0.000 0.850 158 A CB 1.226 20.187 19.000 -0.066 0.000 1.207 158 A HN 0.702 nan 8.150 nan 0.000 0.495 159 T N 0.566 115.077 114.554 -0.071 0.000 2.812 159 T HA 0.625 4.975 4.350 0.000 0.000 0.282 159 T C 0.157 174.823 174.700 -0.056 0.000 0.990 159 T CA 0.021 62.079 62.100 -0.071 0.000 0.960 159 T CB 1.539 70.381 68.868 -0.043 0.000 0.948 159 T HN 1.054 nan 8.240 nan 0.000 0.438 160 G N 1.855 110.616 108.800 -0.066 0.000 2.432 160 G HA2 0.661 4.621 3.960 0.000 0.000 0.331 160 G HA3 0.661 4.621 3.960 0.000 0.000 0.331 160 G C -0.976 173.940 174.900 0.027 0.000 1.170 160 G CA -0.607 44.480 45.100 -0.021 0.000 0.943 160 G HN 0.490 nan 8.290 nan 0.000 0.483 161 E N 0.669 120.901 120.200 0.052 0.000 2.183 161 E HA 0.488 4.838 4.350 0.000 0.000 0.271 161 E C -0.444 176.215 176.600 0.097 0.000 0.919 161 E CA -0.421 56.019 56.400 0.068 0.000 0.781 161 E CB 2.452 32.181 29.700 0.047 0.000 1.140 161 E HN 0.307 nan 8.360 nan 0.000 0.402 162 L N 0.866 122.157 121.223 0.114 0.000 2.354 162 L HA 0.654 4.994 4.340 0.000 0.000 0.264 162 L C -0.119 176.810 176.870 0.097 0.000 1.008 162 L CA -0.888 54.026 54.840 0.123 0.000 0.819 162 L CB 2.142 44.303 42.059 0.171 0.000 1.339 162 L HN 0.333 nan 8.230 nan 0.000 0.420 163 T N 2.150 116.757 114.554 0.088 0.000 2.916 163 T HA 0.703 5.053 4.350 0.000 0.000 0.298 163 T C -0.857 173.885 174.700 0.069 0.000 1.031 163 T CA -0.438 61.707 62.100 0.074 0.000 0.993 163 T CB 2.279 71.212 68.868 0.107 0.000 1.045 163 T HN 0.504 nan 8.240 nan 0.000 0.454 164 M N 2.935 122.545 119.600 0.016 0.000 2.484 164 M HA 0.670 5.150 4.480 0.000 0.000 0.289 164 M C -2.435 173.807 176.300 -0.098 0.000 1.206 164 M CA -0.710 54.576 55.300 -0.024 0.000 0.892 164 M CB 1.760 34.321 32.600 -0.064 0.000 1.712 164 M HN 0.631 nan 8.290 nan 0.000 0.462 165 Y N 2.584 122.844 120.300 -0.067 0.000 2.462 165 Y HA 0.705 5.255 4.550 0.000 0.000 0.346 165 Y C -1.564 174.372 175.900 0.059 0.000 0.976 165 Y CA -0.327 57.843 58.100 0.117 0.000 1.044 165 Y CB 2.089 40.672 38.460 0.204 0.000 1.230 165 Y HN 0.621 nan 8.280 nan 0.000 0.455 166 Y N 1.425 122.009 120.300 0.474 0.000 2.477 166 Y HA 0.269 4.819 4.550 0.000 0.000 0.347 166 Y C -0.946 175.172 175.900 0.363 0.000 0.981 166 Y CA -1.522 56.760 58.100 0.302 0.000 1.033 166 Y CB 1.935 40.454 38.460 0.098 0.000 1.245 166 Y HN 0.646 nan 8.280 nan 0.000 0.455 167 W N 5.227 126.616 121.300 0.149 0.000 2.329 167 W HA 0.657 5.317 4.660 -0.000 0.000 0.312 167 W C -1.858 174.686 176.519 0.041 0.000 1.054 167 W CA -1.017 56.404 57.345 0.127 0.000 1.245 167 W CB 1.407 30.899 29.460 0.054 0.000 1.255 167 W HN 0.306 nan 8.180 nan 0.000 0.436 168 V N 9.462 129.098 119.914 -0.462 0.000 2.334 168 V HA 0.184 4.304 4.120 0.000 0.000 0.267 168 V C -1.591 174.004 176.094 -0.832 0.000 1.040 168 V CA -1.552 60.475 62.300 -0.456 0.000 0.866 168 V CB 0.882 32.568 31.823 -0.228 0.000 1.019 168 V HN 0.367 nan 8.190 nan 0.000 0.468 169 P HA 0.392 nan 4.420 nan 0.000 0.282 169 P C 0.046 177.218 177.300 -0.212 0.000 1.249 169 P CA -0.299 62.595 63.100 -0.344 0.000 0.806 169 P CB 2.508 34.330 31.700 0.203 0.000 0.984 170 L N 1.254 122.405 121.223 -0.120 0.000 2.675 170 L HA 0.327 4.667 4.340 0.000 0.000 0.178 170 L C 1.365 178.365 176.870 0.217 0.000 1.135 170 L CA 0.095 54.892 54.840 -0.071 0.000 0.855 170 L CB -0.786 41.106 42.059 -0.278 0.000 1.235 170 L HN 0.323 nan 8.230 nan 0.000 0.499 171 A N -0.920 122.001 122.820 0.167 0.000 2.407 171 A HA -0.006 4.314 4.320 0.000 0.000 0.248 171 A C 0.514 178.268 177.584 0.282 0.000 1.082 171 A CA 0.016 52.176 52.037 0.204 0.000 0.785 171 A CB -0.002 19.080 19.000 0.137 0.000 1.020 171 A HN 0.356 nan 8.150 nan 0.000 0.489 172 Y N 2.222 122.526 120.300 0.007 0.000 2.181 172 Y HA -0.012 4.538 4.550 0.000 0.000 0.288 172 Y C 1.266 177.137 175.900 -0.048 0.000 1.146 172 Y CA 1.725 59.665 58.100 -0.267 0.000 1.164 172 Y CB 0.009 38.330 38.460 -0.231 0.000 0.982 172 Y HN 0.884 nan 8.280 nan 0.000 0.515 173 S N -2.432 113.247 115.700 -0.035 0.000 2.757 173 S HA 0.263 4.733 4.470 0.000 0.000 0.285 173 S C 0.368 174.952 174.600 -0.026 0.000 1.196 173 S CA -0.624 57.509 58.200 -0.111 0.000 0.856 173 S CB 1.066 64.177 63.200 -0.149 0.000 1.212 173 S HN 0.077 nan 8.310 nan 0.000 0.516 174 E N 1.075 121.230 120.200 -0.076 0.000 2.204 174 E HA -0.019 4.331 4.350 0.000 0.000 0.194 174 E C 1.716 178.291 176.600 -0.042 0.000 0.989 174 E CA 1.907 58.264 56.400 -0.071 0.000 0.824 174 E CB -0.368 29.260 29.700 -0.120 0.000 0.756 174 E HN 0.848 nan 8.360 nan 0.000 0.477 175 T N -2.444 112.097 114.554 -0.021 0.000 2.971 175 T HA 0.051 4.401 4.350 0.000 0.000 0.252 175 T C 0.473 175.185 174.700 0.020 0.000 1.022 175 T CA -0.292 61.804 62.100 -0.007 0.000 0.980 175 T CB 0.424 69.287 68.868 -0.008 0.000 1.044 175 T HN -0.201 nan 8.240 nan 0.000 0.501 176 D N 1.226 121.660 120.400 0.057 0.000 2.441 176 D HA 0.307 4.947 4.640 0.000 0.000 0.231 176 D C 0.617 176.960 176.300 0.071 0.000 1.073 176 D CA -0.718 53.329 54.000 0.078 0.000 0.850 176 D CB 0.942 41.853 40.800 0.185 0.000 1.062 176 D HN 0.211 nan 8.370 nan 0.000 0.524 177 L N 2.592 123.829 121.223 0.023 0.000 2.645 177 L HA 0.083 4.423 4.340 0.000 0.000 0.235 177 L C 0.754 177.624 176.870 0.001 0.000 1.150 177 L CA 0.169 55.023 54.840 0.023 0.000 0.911 177 L CB -0.378 41.686 42.059 0.009 0.000 1.077 177 L HN 0.261 nan 8.230 nan 0.000 0.438 178 T N 0.757 115.277 114.554 -0.057 0.000 2.871 178 T HA 0.249 4.599 4.350 0.000 0.000 0.296 178 T C 1.244 175.922 174.700 -0.037 0.000 0.998 178 T CA 1.007 62.992 62.100 -0.192 0.000 1.162 178 T CB 0.915 69.444 68.868 -0.564 0.000 0.947 178 T HN 0.623 nan 8.240 nan 0.000 0.536 179 G N 2.081 110.887 108.800 0.010 0.000 2.194 179 G HA2 -0.092 3.868 3.960 0.000 0.000 0.236 179 G HA3 -0.092 3.868 3.960 0.000 0.000 0.236 179 G C 0.372 175.382 174.900 0.183 0.000 0.987 179 G CA -0.042 45.167 45.100 0.182 0.000 0.635 179 G HN 1.148 nan 8.290 nan 0.000 0.520 180 A N -0.497 122.388 122.820 0.107 0.000 2.429 180 A HA 0.646 4.966 4.320 0.000 0.000 0.242 180 A C 0.408 178.044 177.584 0.086 0.000 1.088 180 A CA 0.811 52.890 52.037 0.070 0.000 0.784 180 A CB 0.832 19.861 19.000 0.048 0.000 1.038 180 A HN 1.213 nan 8.150 nan 0.000 0.501 181 V N 1.605 121.550 119.914 0.052 0.000 2.487 181 V HA 0.322 4.442 4.120 0.000 0.000 0.298 181 V C -0.567 175.577 176.094 0.084 0.000 1.028 181 V CA -0.506 61.848 62.300 0.090 0.000 0.860 181 V CB 1.404 33.280 31.823 0.089 0.000 0.991 181 V HN 0.775 nan 8.190 nan 0.000 0.427 182 L N 5.313 126.597 121.223 0.101 0.000 2.283 182 L HA 0.716 5.056 4.340 0.000 0.000 0.287 182 L C 0.484 177.414 176.870 0.100 0.000 1.073 182 L CA 0.159 55.062 54.840 0.104 0.000 0.822 182 L CB 0.769 42.901 42.059 0.122 0.000 1.186 182 L HN 0.746 nan 8.230 nan 0.000 0.436 183 A N 4.310 127.180 122.820 0.084 0.000 2.938 183 A HA 0.496 4.816 4.320 0.000 0.000 0.344 183 A C -0.071 177.546 177.584 0.055 0.000 1.142 183 A CA -0.446 51.632 52.037 0.068 0.000 0.841 183 A CB -0.621 18.416 19.000 0.062 0.000 1.083 183 A HN 0.811 nan 8.150 nan 0.000 0.479 184 N N -0.083 118.661 118.700 0.074 0.000 2.299 184 N HA 0.184 4.924 4.740 0.000 0.000 0.246 184 N C -0.992 174.544 175.510 0.044 0.000 1.254 184 N CA -0.171 52.923 53.050 0.073 0.000 0.879 184 N CB 0.587 39.155 38.487 0.136 0.000 1.214 184 N HN 0.062 nan 8.380 nan 0.000 0.510 185 V N 1.748 121.684 119.914 0.036 0.000 2.277 185 V HA 0.412 4.532 4.120 0.000 0.000 0.269 185 V C -2.239 173.864 176.094 0.015 0.000 1.036 185 V CA -1.667 60.646 62.300 0.022 0.000 0.821 185 V CB 0.940 32.776 31.823 0.023 0.000 1.052 185 V HN 0.065 nan 8.190 nan 0.000 0.462 186 P HA 0.111 nan 4.420 nan 0.000 0.261 186 P C 0.380 177.682 177.300 0.002 0.000 1.203 186 P CA 0.404 63.508 63.100 0.007 0.000 0.767 186 P CB 0.395 32.099 31.700 0.006 0.000 0.785 187 Q N 0.585 120.385 119.800 0.000 0.000 2.352 187 Q HA 0.104 4.444 4.340 0.000 0.000 0.212 187 Q C 0.337 176.331 176.000 -0.009 0.000 0.888 187 Q CA 0.261 56.062 55.803 -0.005 0.000 0.934 187 Q CB 0.529 29.263 28.738 -0.006 0.000 1.093 187 Q HN 0.287 nan 8.270 nan 0.000 0.523 188 S N 1.766 117.463 115.700 -0.005 0.000 2.528 188 S HA 0.242 4.712 4.470 0.000 0.000 0.303 188 S C -0.639 173.957 174.600 -0.008 0.000 1.123 188 S CA -0.746 57.450 58.200 -0.008 0.000 1.138 188 S CB 0.102 63.303 63.200 0.002 0.000 0.984 188 S HN 0.200 nan 8.310 nan 0.000 0.474 189 K N 3.516 123.902 120.400 -0.023 0.000 2.087 189 K HA 0.488 4.808 4.320 0.000 0.000 0.255 189 K C -0.232 176.340 176.600 -0.047 0.000 0.988 189 K CA -0.867 55.405 56.287 -0.025 0.000 0.915 189 K CB 0.902 33.382 32.500 -0.032 0.000 1.043 189 K HN 0.462 nan 8.250 nan 0.000 0.457 190 Q N 0.673 120.450 119.800 -0.039 0.000 2.185 190 Q HA 0.395 4.735 4.340 0.000 0.000 0.225 190 Q C -0.769 175.140 176.000 -0.152 0.000 0.983 190 Q CA -0.829 54.910 55.803 -0.107 0.000 0.950 190 Q CB 1.342 30.092 28.738 0.019 0.000 1.176 190 Q HN 0.446 nan 8.270 nan 0.000 0.510 191 R N 0.642 120.981 120.500 -0.267 0.000 2.533 191 R HA 0.419 4.759 4.340 0.000 0.000 0.288 191 R C -1.761 174.411 176.300 -0.213 0.000 1.039 191 R CA -0.730 55.256 56.100 -0.191 0.000 0.909 191 R CB 1.343 31.551 30.300 -0.153 0.000 1.195 191 R HN 0.350 nan 8.270 nan 0.000 0.438 192 L N 3.359 124.468 121.223 -0.190 0.000 2.324 192 L HA 0.410 4.750 4.340 0.000 0.000 0.274 192 L C -0.963 175.798 176.870 -0.182 0.000 1.012 192 L CA -0.284 54.428 54.840 -0.213 0.000 0.859 192 L CB 0.970 42.768 42.059 -0.436 0.000 1.224 192 L HN 0.419 nan 8.230 nan 0.000 0.429 193 K N 6.145 126.466 120.400 -0.132 0.000 2.227 193 K HA 0.552 4.872 4.320 0.000 0.000 0.280 193 K C -1.174 175.295 176.600 -0.218 0.000 1.041 193 K CA -0.402 55.807 56.287 -0.130 0.000 0.905 193 K CB 1.302 33.768 32.500 -0.058 0.000 1.068 193 K HN 0.546 nan 8.250 nan 0.000 0.470 194 L N 3.362 124.430 121.223 -0.258 0.000 2.325 194 L HA 0.324 4.664 4.340 0.000 0.000 0.281 194 L C -0.269 176.362 176.870 -0.400 0.000 1.004 194 L CA -0.551 54.010 54.840 -0.466 0.000 0.823 194 L CB 1.523 43.172 42.059 -0.684 0.000 1.236 194 L HN 0.527 nan 8.230 nan 0.000 0.415 195 E N 3.811 123.757 120.200 -0.423 0.000 2.114 195 E HA 0.391 4.741 4.350 0.000 0.000 0.266 195 E C -1.092 175.340 176.600 -0.281 0.000 0.896 195 E CA -0.453 55.812 56.400 -0.224 0.000 0.750 195 E CB 1.443 31.059 29.700 -0.140 0.000 1.121 195 E HN 0.261 nan 8.360 nan 0.000 0.413 196 F N 1.294 121.266 119.950 0.037 0.000 2.370 196 F HA 0.410 4.937 4.527 0.000 0.000 0.319 196 F C 1.103 176.927 175.800 0.040 0.000 1.129 196 F CA -0.737 57.300 58.000 0.062 0.000 1.109 196 F CB 0.678 39.794 39.000 0.193 0.000 1.262 196 F HN 0.400 nan 8.300 nan 0.000 0.534 197 A N 1.627 124.592 122.820 0.241 0.000 2.406 197 A HA 0.445 4.765 4.320 0.000 0.000 0.243 197 A C -0.305 177.331 177.584 0.085 0.000 1.082 197 A CA -0.275 51.864 52.037 0.171 0.000 0.786 197 A CB -0.063 19.093 19.000 0.260 0.000 1.029 197 A HN 0.856 nan 8.150 nan 0.000 0.495 198 N N -0.662 118.158 118.700 0.201 0.000 3.157 198 N HA 0.238 4.978 4.740 0.000 0.000 0.291 198 N C -0.069 175.695 175.510 0.424 0.000 1.515 198 N CA -0.826 52.376 53.050 0.252 0.000 0.807 198 N CB 0.108 38.708 38.487 0.188 0.000 1.672 198 N HN 0.288 nan 8.380 nan 0.000 0.592 199 N N -0.186 118.788 118.700 0.456 0.000 2.272 199 N HA -0.093 4.647 4.740 0.000 0.000 0.185 199 N C 0.453 176.149 175.510 0.310 0.000 1.014 199 N CA 0.847 54.178 53.050 0.468 0.000 0.870 199 N CB -0.496 38.248 38.487 0.428 0.000 0.975 199 N HN 0.482 nan 8.380 nan 0.000 0.433 200 N N -0.143 118.684 118.700 0.213 0.000 2.171 200 N HA -0.073 4.667 4.740 0.000 0.000 0.184 200 N C 1.889 177.463 175.510 0.107 0.000 1.021 200 N CA 1.619 54.762 53.050 0.154 0.000 0.854 200 N CB -0.575 37.987 38.487 0.126 0.000 0.994 200 N HN 0.460 nan 8.380 nan 0.000 0.426 201 T N -1.964 112.643 114.554 0.089 0.000 3.009 201 T HA 0.254 4.604 4.350 0.000 0.000 0.258 201 T C 1.908 176.588 174.700 -0.032 0.000 1.063 201 T CA 0.738 62.871 62.100 0.056 0.000 1.139 201 T CB -0.095 68.826 68.868 0.088 0.000 0.890 201 T HN 0.103 nan 8.240 nan 0.000 0.471 202 A N 0.630 123.338 122.820 -0.186 0.000 2.067 202 A HA 0.414 4.734 4.320 0.000 0.000 0.217 202 A C 0.424 177.565 177.584 -0.739 0.000 1.156 202 A CA 0.052 51.763 52.037 -0.544 0.000 0.683 202 A CB -0.480 17.986 19.000 -0.891 0.000 0.808 202 A HN 0.589 nan 8.150 nan 0.000 0.455 203 F N -0.492 119.510 119.950 0.086 0.000 2.477 203 F HA 0.640 5.167 4.527 0.000 0.000 0.335 203 F C 0.281 176.112 175.800 0.051 0.000 1.130 203 F CA -0.757 57.279 58.000 0.060 0.000 0.948 203 F CB 1.739 40.755 39.000 0.027 0.000 1.154 203 F HN 0.073 nan 8.300 nan 0.000 0.439 204 A N 2.338 125.271 122.820 0.189 0.000 2.318 204 A HA 0.853 5.173 4.320 0.000 0.000 0.324 204 A C -0.200 177.441 177.584 0.094 0.000 1.170 204 A CA -0.606 51.496 52.037 0.109 0.000 0.810 204 A CB 0.713 19.746 19.000 0.054 0.000 1.198 204 A HN 0.906 nan 8.150 nan 0.000 0.484 205 A N 1.652 124.515 122.820 0.072 0.000 2.346 205 A HA 0.531 4.851 4.320 0.000 0.000 0.252 205 A C 0.421 178.022 177.584 0.028 0.000 1.089 205 A CA -0.289 51.775 52.037 0.044 0.000 0.797 205 A CB -0.022 19.002 19.000 0.041 0.000 1.047 205 A HN 1.194 nan 8.150 nan 0.000 0.494 206 V N 1.036 120.957 119.914 0.011 0.000 2.694 206 V HA 0.375 4.495 4.120 0.000 0.000 0.306 206 V C 1.693 177.791 176.094 0.008 0.000 1.054 206 V CA 1.832 64.135 62.300 0.005 0.000 1.161 206 V CB 0.055 31.874 31.823 -0.006 0.000 0.916 206 V HN 1.959 nan 8.190 nan 0.000 0.490 207 G N 3.295 112.099 108.800 0.006 0.000 2.225 207 G HA2 -0.149 3.811 3.960 0.000 0.000 0.254 207 G HA3 -0.149 3.811 3.960 0.000 0.000 0.254 207 G C 0.435 175.339 174.900 0.008 0.000 0.988 207 G CA 0.307 45.410 45.100 0.004 0.000 0.625 207 G HN 1.506 nan 8.290 nan 0.000 0.527 208 A N -0.153 122.677 122.820 0.017 0.000 2.271 208 A HA 0.644 4.964 4.320 0.000 0.000 0.288 208 A C 0.518 178.118 177.584 0.027 0.000 1.094 208 A CA 0.155 52.206 52.037 0.024 0.000 0.828 208 A CB 0.367 19.388 19.000 0.035 0.000 1.091 208 A HN 0.541 nan 8.150 nan 0.000 0.493 209 N N 1.179 119.899 118.700 0.033 0.000 2.431 209 N HA 0.140 4.880 4.740 0.000 0.000 0.265 209 N C -1.697 173.835 175.510 0.036 0.000 1.184 209 N CA -1.440 51.644 53.050 0.057 0.000 0.943 209 N CB 0.984 39.506 38.487 0.058 0.000 1.080 209 N HN 0.350 nan 8.380 nan 0.000 0.477 210 P HA -0.024 nan 4.420 nan 0.000 0.255 210 P C 1.532 178.655 177.300 -0.295 0.000 1.248 210 P CA -0.114 62.911 63.100 -0.124 0.000 0.807 210 P CB 0.462 32.063 31.700 -0.164 0.000 1.150 211 L N 1.421 122.491 121.223 -0.255 0.000 2.010 211 L HA -0.193 4.147 4.340 0.000 0.000 0.219 211 L C 1.762 178.443 176.870 -0.315 0.000 1.077 211 L CA 2.204 56.785 54.840 -0.431 0.000 0.773 211 L CB -0.880 41.148 42.059 -0.053 0.000 0.892 211 L HN -0.119 nan 8.230 nan 0.000 0.436 212 E N -0.201 119.961 120.200 -0.063 0.000 2.474 212 E HA 0.312 4.662 4.350 0.000 0.000 0.195 212 E C 0.644 177.271 176.600 0.044 0.000 1.039 212 E CA 0.585 57.033 56.400 0.080 0.000 0.881 212 E CB -0.004 29.775 29.700 0.133 0.000 0.970 212 E HN 0.566 nan 8.360 nan 0.000 0.486 213 A N 0.686 123.480 122.820 -0.042 0.000 2.271 213 A HA 0.482 4.802 4.320 0.000 0.000 0.288 213 A C 1.115 178.655 177.584 -0.074 0.000 1.094 213 A CA -0.395 51.609 52.037 -0.055 0.000 0.828 213 A CB 0.484 19.456 19.000 -0.046 0.000 1.091 213 A HN 0.052 nan 8.150 nan 0.000 0.493 214 I N -1.341 119.171 120.570 -0.096 0.000 2.810 214 I HA 0.116 4.286 4.170 0.000 0.000 0.262 214 I C -0.378 175.541 176.117 -0.329 0.000 1.131 214 I CA 0.668 61.874 61.300 -0.157 0.000 1.453 214 I CB 0.006 37.963 38.000 -0.073 0.000 1.161 214 I HN 0.593 nan 8.210 nan 0.000 0.444 215 Y N 0.356 120.677 120.300 0.035 0.000 2.512 215 Y HA 0.554 5.104 4.550 0.000 0.000 0.348 215 Y C -0.276 175.686 175.900 0.103 0.000 0.990 215 Y CA -0.736 57.426 58.100 0.103 0.000 1.033 215 Y CB 1.786 40.370 38.460 0.207 0.000 1.259 215 Y HN -0.068 nan 8.280 nan 0.000 0.461 216 Q N 1.550 121.473 119.800 0.205 0.000 2.359 216 Q HA 0.768 5.108 4.340 0.000 0.000 0.274 216 Q C -1.019 175.036 176.000 0.091 0.000 1.074 216 Q CA -0.656 55.219 55.803 0.119 0.000 0.810 216 Q CB 2.586 31.349 28.738 0.042 0.000 1.342 216 Q HN 0.965 nan 8.270 nan 0.000 0.427 217 G N 0.449 109.278 108.800 0.048 0.000 2.321 217 G HA2 0.376 4.336 3.960 0.000 0.000 0.298 217 G HA3 0.376 4.336 3.960 0.000 0.000 0.298 217 G C -0.370 174.495 174.900 -0.058 0.000 1.385 217 G CA -0.141 44.957 45.100 -0.004 0.000 0.856 217 G HN 0.682 nan 8.290 nan 0.000 0.584 218 A N -0.842 121.912 122.820 -0.110 0.000 2.178 218 A HA 0.353 4.673 4.320 0.000 0.000 0.218 218 A C 2.157 179.502 177.584 -0.398 0.000 1.157 218 A CA 2.526 54.451 52.037 -0.188 0.000 0.689 218 A CB -0.362 18.533 19.000 -0.176 0.000 0.787 218 A HN 1.922 nan 8.150 nan 0.000 0.465 219 G N -1.731 106.846 108.800 -0.373 0.000 3.126 219 G HA2 0.334 4.294 3.960 0.000 0.000 0.224 219 G HA3 0.334 4.294 3.960 0.000 0.000 0.224 219 G C 1.320 176.119 174.900 -0.168 0.000 1.142 219 G CA 0.843 45.670 45.100 -0.455 0.000 0.759 219 G HN 0.585 nan 8.290 nan 0.000 0.550 220 A N 1.597 124.355 122.820 -0.104 0.000 1.903 220 A HA 0.039 4.359 4.320 0.000 0.000 0.219 220 A C 2.778 180.346 177.584 -0.026 0.000 1.191 220 A CA 2.414 54.432 52.037 -0.032 0.000 0.638 220 A CB -0.827 18.217 19.000 0.073 0.000 0.823 220 A HN 0.857 nan 8.150 nan 0.000 0.451 221 A N -0.819 122.019 122.820 0.029 0.000 2.032 221 A HA -0.174 4.146 4.320 0.000 0.000 0.221 221 A C 1.417 179.008 177.584 0.012 0.000 1.165 221 A CA 1.817 53.884 52.037 0.050 0.000 0.645 221 A CB -0.372 18.674 19.000 0.077 0.000 0.807 221 A HN 0.503 nan 8.150 nan 0.000 0.453 222 D N -1.202 119.197 120.400 -0.003 0.000 2.388 222 D HA 0.182 4.822 4.640 0.000 0.000 0.221 222 D C -0.422 175.762 176.300 -0.192 0.000 1.133 222 D CA -0.018 53.950 54.000 -0.055 0.000 0.831 222 D CB -0.095 40.703 40.800 -0.003 0.000 0.962 222 D HN 0.284 nan 8.370 nan 0.000 0.502 223 C N 1.160 120.226 119.300 -0.391 0.000 2.401 223 C HA 0.459 4.919 4.460 0.000 0.000 0.365 223 C C 0.600 175.161 174.990 -0.714 0.000 1.250 223 C CA -0.473 58.066 59.018 -0.799 0.000 2.131 223 C CB 0.788 27.553 27.740 -1.625 0.000 2.445 223 C HN 0.205 nan 8.230 nan 0.000 0.550 224 E N 0.665 120.567 120.200 -0.496 0.000 2.343 224 E HA 0.362 4.712 4.350 0.000 0.000 0.278 224 E C -1.376 175.244 176.600 0.033 0.000 0.910 224 E CA -0.485 55.869 56.400 -0.076 0.000 0.757 224 E CB 1.566 31.268 29.700 0.004 0.000 1.218 224 E HN 0.486 nan 8.360 nan 0.000 0.435 225 F N 1.756 121.856 119.950 0.250 0.000 2.459 225 F HA 0.055 4.582 4.527 0.000 0.000 0.346 225 F C 1.810 177.648 175.800 0.063 0.000 1.128 225 F CA 0.352 58.455 58.000 0.172 0.000 1.268 225 F CB 0.770 39.854 39.000 0.140 0.000 1.161 225 F HN 0.496 nan 8.300 nan 0.000 0.583 226 E N 1.220 121.554 120.200 0.224 0.000 2.201 226 E HA 0.042 4.392 4.350 0.000 0.000 0.193 226 E C -0.213 176.422 176.600 0.058 0.000 0.957 226 E CA 0.576 57.037 56.400 0.102 0.000 0.858 226 E CB 0.358 30.088 29.700 0.050 0.000 0.816 226 E HN 0.803 nan 8.360 nan 0.000 0.475 227 E N -0.502 119.724 120.200 0.043 0.000 2.403 227 E HA 0.505 4.855 4.350 0.000 0.000 0.280 227 E C -1.138 175.302 176.600 -0.267 0.000 1.101 227 E CA -0.523 55.787 56.400 -0.150 0.000 0.856 227 E CB 0.957 30.568 29.700 -0.148 0.000 1.303 227 E HN -0.134 nan 8.360 nan 0.000 0.441 228 I N 0.938 121.098 120.570 -0.683 0.000 2.686 228 I HA 0.548 4.718 4.170 0.000 0.000 0.295 228 I C -0.974 174.610 176.117 -0.889 0.000 1.114 228 I CA -0.940 59.883 61.300 -0.796 0.000 1.038 228 I CB 2.285 39.580 38.000 -1.175 0.000 1.238 228 I HN 0.562 nan 8.210 nan 0.000 0.420 229 S N 4.069 119.478 115.700 -0.484 0.000 2.549 229 S HA 0.776 5.246 4.470 0.000 0.000 0.280 229 S C -1.579 172.923 174.600 -0.164 0.000 1.109 229 S CA -0.434 57.555 58.200 -0.353 0.000 0.905 229 S CB 1.389 64.449 63.200 -0.234 0.000 1.081 229 S HN 0.472 nan 8.310 nan 0.000 0.477 230 Y N -0.037 120.176 120.300 -0.145 0.000 2.553 230 Y HA 0.835 5.385 4.550 0.000 0.000 0.347 230 Y C -0.872 175.005 175.900 -0.038 0.000 1.019 230 Y CA -0.883 57.197 58.100 -0.033 0.000 1.032 230 Y CB 1.409 39.933 38.460 0.106 0.000 1.284 230 Y HN 0.421 nan 8.280 nan 0.000 0.466 231 T N 2.948 117.637 114.554 0.226 0.000 3.011 231 T HA 0.505 4.855 4.350 0.000 0.000 0.303 231 T C -1.438 173.358 174.700 0.161 0.000 0.997 231 T CA -0.638 61.509 62.100 0.079 0.000 1.007 231 T CB 1.368 70.223 68.868 -0.021 0.000 1.017 231 T HN 0.625 nan 8.240 nan 0.000 0.443 232 V N 4.217 124.204 119.914 0.121 0.000 2.394 232 V HA 0.477 4.597 4.120 0.000 0.000 0.282 232 V C -1.082 175.043 176.094 0.052 0.000 1.031 232 V CA -0.730 61.666 62.300 0.160 0.000 0.881 232 V CB 0.761 32.670 31.823 0.142 0.000 0.982 232 V HN 0.810 nan 8.190 nan 0.000 0.451 233 Y N 3.018 123.499 120.300 0.303 0.000 2.352 233 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 233 Y C 0.297 176.395 175.900 0.330 0.000 0.992 233 Y CA -0.346 57.928 58.100 0.291 0.000 1.100 233 Y CB 1.726 40.350 38.460 0.272 0.000 1.192 233 Y HN 0.553 nan 8.280 nan 0.000 0.458 234 Q N 2.116 122.181 119.800 0.441 0.000 2.290 234 Q HA 0.434 4.774 4.340 0.000 0.000 0.259 234 Q C -0.929 175.222 176.000 0.252 0.000 0.941 234 Q CA -0.557 55.417 55.803 0.285 0.000 0.912 234 Q CB 1.343 30.290 28.738 0.349 0.000 1.244 234 Q HN 0.657 nan 8.270 nan 0.000 0.441 235 S N 4.250 119.995 115.700 0.075 0.000 2.429 235 S HA 0.618 5.088 4.470 0.000 0.000 0.302 235 S C -1.377 173.283 174.600 0.100 0.000 1.115 235 S CA -0.359 57.907 58.200 0.111 0.000 1.095 235 S CB 0.202 63.579 63.200 0.294 0.000 0.987 235 S HN 0.564 nan 8.310 nan 0.000 0.474 236 Y N 2.128 122.417 120.300 -0.019 0.000 2.744 236 Y HA 0.722 5.272 4.550 -0.000 0.000 0.330 236 Y C -1.848 174.038 175.900 -0.024 0.000 1.263 236 Y CA -1.569 56.510 58.100 -0.036 0.000 1.065 236 Y CB 0.869 39.312 38.460 -0.029 0.000 1.306 236 Y HN 0.394 nan 8.280 nan 0.000 0.459 237 L N 2.319 123.638 121.223 0.160 0.000 2.313 237 L HA 0.481 4.821 4.340 0.000 0.000 0.283 237 L C -1.012 175.959 176.870 0.168 0.000 1.013 237 L CA -0.568 54.300 54.840 0.046 0.000 0.816 237 L CB 1.476 43.533 42.059 -0.003 0.000 1.236 237 L HN 0.667 nan 8.230 nan 0.000 0.419 238 D N 1.387 121.864 120.400 0.129 0.000 2.384 238 D HA 0.274 4.914 4.640 0.000 0.000 0.250 238 D C -0.482 175.860 176.300 0.069 0.000 1.029 238 D CA -0.052 54.052 54.000 0.173 0.000 0.990 238 D CB 1.250 42.199 40.800 0.247 0.000 1.175 238 D HN 0.419 nan 8.370 nan 0.000 0.532 239 Q N -0.125 119.707 119.800 0.053 0.000 2.457 239 Q HA -0.182 4.158 4.340 0.000 0.000 0.333 239 Q C -0.801 175.166 176.000 -0.055 0.000 1.448 239 Q CA 0.274 56.091 55.803 0.023 0.000 0.891 239 Q CB -1.286 27.482 28.738 0.049 0.000 1.142 239 Q HN 0.365 nan 8.270 nan 0.000 0.375 240 L N 1.960 123.135 121.223 -0.080 0.000 2.292 240 L HA 0.482 4.822 4.340 0.000 0.000 0.284 240 L C -1.456 175.380 176.870 -0.057 0.000 1.065 240 L CA -2.080 52.652 54.840 -0.180 0.000 0.806 240 L CB 0.492 42.215 42.059 -0.560 0.000 1.175 240 L HN 0.047 nan 8.230 nan 0.000 0.431 241 P HA 0.062 nan 4.420 nan 0.000 0.268 241 P C -0.788 176.612 177.300 0.166 0.000 1.204 241 P CA -0.071 63.072 63.100 0.073 0.000 0.768 241 P CB 1.307 33.036 31.700 0.048 0.000 0.842 242 V N 2.951 122.970 119.914 0.176 0.000 2.513 242 V HA 0.730 4.850 4.120 0.000 0.000 0.299 242 V C 0.915 177.068 176.094 0.098 0.000 1.035 242 V CA -0.048 62.366 62.300 0.189 0.000 0.889 242 V CB 1.612 33.531 31.823 0.160 0.000 0.988 242 V HN 0.904 nan 8.190 nan 0.000 0.440 243 G N 1.978 110.824 108.800 0.076 0.000 3.247 243 G HA2 0.347 4.307 3.960 0.000 0.000 0.226 243 G HA3 0.347 4.307 3.960 0.000 0.000 0.226 243 G C 0.004 174.920 174.900 0.026 0.000 1.220 243 G CA -0.268 44.860 45.100 0.046 0.000 0.875 243 G HN 0.506 nan 8.290 nan 0.000 0.606 244 Q N -0.173 119.638 119.800 0.018 0.000 2.435 244 Q HA 0.045 4.385 4.340 0.000 0.000 0.207 244 Q C 0.637 176.637 176.000 0.001 0.000 0.956 244 Q CA 0.543 56.351 55.803 0.008 0.000 0.917 244 Q CB 0.190 28.933 28.738 0.007 0.000 0.997 244 Q HN 0.289 nan 8.270 nan 0.000 0.497 245 N N -0.117 118.586 118.700 0.006 0.000 2.238 245 N HA 0.171 4.911 4.740 0.000 0.000 0.222 245 N C 0.183 175.685 175.510 -0.015 0.000 1.133 245 N CA 0.714 53.764 53.050 -0.001 0.000 0.854 245 N CB 1.245 39.737 38.487 0.010 0.000 1.041 245 N HN 0.285 nan 8.380 nan 0.000 0.510 246 G N 0.440 109.220 108.800 -0.033 0.000 2.499 246 G HA2 -0.324 3.636 3.960 0.000 0.000 0.232 246 G HA3 -0.324 3.636 3.960 0.000 0.000 0.232 246 G C 0.508 175.414 174.900 0.011 0.000 1.251 246 G CA -0.100 44.942 45.100 -0.096 0.000 0.917 246 G HN 0.212 nan 8.290 nan 0.000 0.580 247 Y N -0.125 120.186 120.300 0.019 0.000 2.479 247 Y HA 0.393 4.943 4.550 0.000 0.000 0.198 247 Y C 1.607 177.518 175.900 0.018 0.000 0.904 247 Y CA 1.374 59.487 58.100 0.021 0.000 0.895 247 Y CB -0.026 38.449 38.460 0.025 0.000 0.980 247 Y HN 0.543 nan 8.280 nan 0.000 0.554 248 I N -0.071 120.637 120.570 0.229 0.000 2.780 248 I HA 0.040 4.210 4.170 0.000 0.000 0.280 248 I C -1.910 174.277 176.117 0.117 0.000 1.587 248 I CA -0.153 61.220 61.300 0.121 0.000 1.226 248 I CB 0.540 38.587 38.000 0.078 0.000 1.612 248 I HN 0.153 nan 8.210 nan 0.000 0.412 249 L N 7.190 128.474 121.223 0.103 0.000 2.408 249 L HA 0.623 4.963 4.340 0.000 0.000 0.268 249 L C -2.405 174.493 176.870 0.047 0.000 0.986 249 L CA -1.659 53.232 54.840 0.086 0.000 0.820 249 L CB 2.548 44.685 42.059 0.130 0.000 1.303 249 L HN 0.228 nan 8.230 nan 0.000 0.411 250 P HA 0.152 nan 4.420 nan 0.000 0.273 250 P C 0.702 178.006 177.300 0.007 0.000 1.428 250 P CA -0.213 62.892 63.100 0.008 0.000 0.995 250 P CB 0.674 32.371 31.700 -0.005 0.000 1.286 251 L N 2.774 124.003 121.223 0.009 0.000 2.079 251 L HA -0.177 4.163 4.340 0.000 0.000 0.210 251 L C 2.419 179.283 176.870 -0.009 0.000 1.081 251 L CA 1.423 56.268 54.840 0.008 0.000 0.752 251 L CB -0.553 41.511 42.059 0.009 0.000 0.896 251 L HN 0.270 nan 8.230 nan 0.000 0.433 252 I N -0.475 120.078 120.570 -0.028 0.000 2.233 252 I HA -0.243 3.927 4.170 0.000 0.000 0.243 252 I C 2.112 178.183 176.117 -0.076 0.000 1.093 252 I CA 1.024 62.292 61.300 -0.054 0.000 1.380 252 I CB -0.430 37.527 38.000 -0.071 0.000 1.067 252 I HN 0.207 nan 8.210 nan 0.000 0.413 253 D N 1.309 121.665 120.400 -0.074 0.000 2.106 253 D HA -0.178 4.462 4.640 0.000 0.000 0.191 253 D C 2.164 178.439 176.300 -0.041 0.000 0.997 253 D CA 1.480 55.429 54.000 -0.085 0.000 0.834 253 D CB -0.396 40.373 40.800 -0.053 0.000 0.956 253 D HN 0.271 nan 8.370 nan 0.000 0.448 254 L N 0.309 121.531 121.223 -0.002 0.000 2.551 254 L HA -0.013 4.327 4.340 0.000 0.000 0.228 254 L C 1.522 178.418 176.870 0.043 0.000 1.153 254 L CA 0.708 55.570 54.840 0.037 0.000 0.851 254 L CB -0.238 41.852 42.059 0.052 0.000 0.959 254 L HN 0.031 nan 8.230 nan 0.000 0.451 255 S N -3.264 112.442 115.700 0.010 0.000 2.663 255 S HA 0.179 4.649 4.470 0.000 0.000 0.243 255 S C 0.503 175.094 174.600 -0.015 0.000 1.009 255 S CA -0.558 57.648 58.200 0.011 0.000 0.988 255 S CB 0.182 63.386 63.200 0.006 0.000 0.896 255 S HN 0.085 nan 8.310 nan 0.000 0.502 256 T N 2.820 117.352 114.554 -0.037 0.000 2.855 256 T HA 0.598 4.948 4.350 0.000 0.000 0.281 256 T C -0.572 174.108 174.700 -0.034 0.000 1.007 256 T CA -0.593 61.463 62.100 -0.072 0.000 1.009 256 T CB 1.327 70.079 68.868 -0.193 0.000 0.983 256 T HN 0.254 nan 8.240 nan 0.000 0.455 257 L N 3.031 124.233 121.223 -0.036 0.000 2.295 257 L HA 0.489 4.829 4.340 0.000 0.000 0.285 257 L C -0.998 175.941 176.870 0.116 0.000 1.035 257 L CA -1.123 53.672 54.840 -0.074 0.000 0.806 257 L CB 0.825 42.731 42.059 -0.256 0.000 1.214 257 L HN 0.625 nan 8.230 nan 0.000 0.426 258 Y N 4.265 124.603 120.300 0.063 0.000 2.402 258 Y HA 0.485 5.035 4.550 0.000 0.000 0.332 258 Y C -0.879 174.966 175.900 -0.092 0.000 0.960 258 Y CA -1.151 57.045 58.100 0.161 0.000 1.228 258 Y CB 0.625 39.313 38.460 0.380 0.000 1.120 258 Y HN 0.529 nan 8.280 nan 0.000 0.491 259 N N 5.058 123.323 118.700 -0.725 0.000 2.312 259 N HA 0.552 5.292 4.740 0.000 0.000 0.296 259 N C -1.898 173.103 175.510 -0.848 0.000 1.193 259 N CA -0.627 51.925 53.050 -0.829 0.000 0.773 259 N CB 2.306 40.303 38.487 -0.817 0.000 1.435 259 N HN 0.487 nan 8.380 nan 0.000 0.484 260 L N 0.730 121.656 121.223 -0.495 0.000 2.346 260 L HA 0.521 4.861 4.340 0.000 0.000 0.276 260 L C 0.023 176.878 176.870 -0.025 0.000 1.006 260 L CA -0.213 54.507 54.840 -0.201 0.000 0.817 260 L CB 1.450 43.354 42.059 -0.258 0.000 1.272 260 L HN 0.477 nan 8.230 nan 0.000 0.421 261 E N 2.079 122.402 120.200 0.205 0.000 2.412 261 E HA 0.476 4.826 4.350 0.000 0.000 0.279 261 E C -1.537 175.153 176.600 0.149 0.000 0.984 261 E CA -0.916 55.600 56.400 0.193 0.000 0.788 261 E CB 2.973 32.853 29.700 0.301 0.000 1.277 261 E HN 0.644 nan 8.360 nan 0.000 0.455 262 N N -0.133 118.592 118.700 0.041 0.000 2.455 262 N HA 0.532 5.272 4.740 0.000 0.000 0.278 262 N C -1.268 174.270 175.510 0.047 0.000 1.291 262 N CA -0.575 52.430 53.050 -0.075 0.000 0.780 262 N CB 2.114 40.433 38.487 -0.280 0.000 1.520 262 N HN 0.490 nan 8.380 nan 0.000 0.486 263 S N -1.247 114.490 115.700 0.062 0.000 2.656 263 S HA 0.862 5.332 4.470 0.000 0.000 0.273 263 S C -1.495 173.174 174.600 0.115 0.000 1.168 263 S CA -0.959 57.306 58.200 0.108 0.000 0.817 263 S CB 1.237 64.526 63.200 0.147 0.000 1.146 263 S HN 1.035 nan 8.310 nan 0.000 0.475 264 A N 0.944 123.837 122.820 0.121 0.000 2.355 264 A HA 0.810 5.130 4.320 0.000 0.000 0.317 264 A C -1.026 176.636 177.584 0.130 0.000 1.094 264 A CA -0.677 51.438 52.037 0.130 0.000 0.764 264 A CB 1.257 20.335 19.000 0.130 0.000 1.230 264 A HN 0.614 nan 8.150 nan 0.000 0.448 265 Q N 0.381 120.276 119.800 0.158 0.000 2.353 265 Q HA 0.735 5.075 4.340 0.000 0.000 0.268 265 Q C -0.557 175.591 176.000 0.246 0.000 1.045 265 Q CA -0.438 55.504 55.803 0.231 0.000 0.811 265 Q CB 2.217 31.142 28.738 0.312 0.000 1.305 265 Q HN 0.978 nan 8.270 nan 0.000 0.447 266 A N -0.280 122.695 122.820 0.258 0.000 2.435 266 A HA 0.911 5.231 4.320 0.000 0.000 0.296 266 A C 0.303 178.032 177.584 0.242 0.000 1.147 266 A CA -0.169 51.940 52.037 0.121 0.000 0.775 266 A CB 1.543 20.583 19.000 0.066 0.000 1.340 266 A HN 0.975 nan 8.150 nan 0.000 0.427 267 G N -0.849 107.986 108.800 0.059 0.000 2.157 267 G HA2 0.024 3.984 3.960 0.000 0.000 0.118 267 G HA3 0.024 3.984 3.960 0.000 0.000 0.118 267 G C -0.463 174.484 174.900 0.079 0.000 1.032 267 G CA -0.128 45.079 45.100 0.177 0.000 0.697 267 G HN 0.741 nan 8.290 nan 0.000 0.495 268 L N 1.970 123.000 121.223 -0.323 0.000 2.371 268 L HA 0.736 5.076 4.340 0.000 0.000 0.272 268 L C 0.901 177.692 176.870 -0.131 0.000 1.124 268 L CA 0.462 55.072 54.840 -0.384 0.000 0.816 268 L CB 1.618 43.294 42.059 -0.639 0.000 1.129 268 L HN 0.404 nan 8.230 nan 0.000 0.448 269 T N 0.378 114.889 114.554 -0.071 0.000 2.933 269 T HA 0.537 4.887 4.350 0.000 0.000 0.305 269 T C -2.831 171.842 174.700 -0.045 0.000 1.092 269 T CA -2.337 59.741 62.100 -0.037 0.000 1.008 269 T CB 1.805 70.671 68.868 -0.003 0.000 1.102 269 T HN 0.140 nan 8.240 nan 0.000 0.469 270 P HA 0.127 nan 4.420 nan 0.000 0.261 270 P C 0.215 177.489 177.300 -0.043 0.000 1.173 270 P CA 0.736 63.812 63.100 -0.040 0.000 0.760 270 P CB -0.171 31.515 31.700 -0.024 0.000 0.783 271 N N -1.123 117.536 118.700 -0.067 0.000 2.778 271 N HA -0.154 4.586 4.740 0.000 0.000 0.249 271 N C -0.688 174.792 175.510 -0.051 0.000 1.069 271 N CA 0.294 53.306 53.050 -0.064 0.000 0.831 271 N CB -1.409 37.062 38.487 -0.027 0.000 1.142 271 N HN 0.130 nan 8.380 nan 0.000 0.573 272 V N 0.633 120.515 119.914 -0.053 0.000 2.513 272 V HA 0.259 4.379 4.120 0.000 0.000 0.299 272 V C 0.019 176.096 176.094 -0.028 0.000 1.035 272 V CA -0.713 61.577 62.300 -0.016 0.000 0.889 272 V CB 1.794 33.625 31.823 0.013 0.000 0.988 272 V HN 0.016 nan 8.190 nan 0.000 0.440 273 D N 3.248 123.649 120.400 0.002 0.000 2.382 273 D HA 0.142 4.782 4.640 0.000 0.000 0.259 273 D C -0.550 175.777 176.300 0.045 0.000 1.224 273 D CA 0.412 54.413 54.000 0.002 0.000 0.894 273 D CB 0.417 41.251 40.800 0.056 0.000 1.127 273 D HN 0.350 nan 8.370 nan 0.000 0.487 274 F N 3.666 123.532 119.950 -0.139 0.000 2.391 274 F HA 0.306 4.833 4.527 0.000 0.000 0.359 274 F C -0.625 175.118 175.800 -0.095 0.000 1.122 274 F CA -0.746 57.182 58.000 -0.120 0.000 1.120 274 F CB 0.728 39.627 39.000 -0.169 0.000 1.142 274 F HN -0.004 nan 8.300 nan 0.000 0.483 275 V N 7.064 126.720 119.914 -0.431 0.000 2.384 275 V HA 0.364 4.484 4.120 0.000 0.000 0.287 275 V C -0.581 175.261 176.094 -0.420 0.000 1.020 275 V CA -0.875 61.236 62.300 -0.314 0.000 0.850 275 V CB 1.453 33.154 31.823 -0.203 0.000 0.987 275 V HN 0.484 nan 8.190 nan 0.000 0.436 276 V N 5.304 125.069 119.914 -0.249 0.000 2.311 276 V HA 0.308 4.428 4.120 0.000 0.000 0.275 276 V C 0.195 176.158 176.094 -0.219 0.000 1.022 276 V CA -0.700 61.466 62.300 -0.224 0.000 0.830 276 V CB 1.103 32.867 31.823 -0.097 0.000 1.012 276 V HN 0.805 nan 8.190 nan 0.000 0.452 277 Q N 2.873 122.551 119.800 -0.203 0.000 2.364 277 Q HA 0.210 4.550 4.340 0.000 0.000 0.267 277 Q C -0.679 175.168 176.000 -0.255 0.000 0.999 277 Q CA 0.118 55.822 55.803 -0.166 0.000 0.886 277 Q CB 0.867 29.533 28.738 -0.121 0.000 1.243 277 Q HN 0.623 nan 8.270 nan 0.000 0.415 278 Y N 0.020 120.200 120.300 -0.200 0.000 2.402 278 Y HA 0.141 4.691 4.550 0.000 0.000 0.333 278 Y C 0.821 176.579 175.900 -0.236 0.000 1.076 278 Y CA -0.303 57.554 58.100 -0.405 0.000 1.299 278 Y CB 0.776 38.918 38.460 -0.530 0.000 1.197 278 Y HN 0.641 nan 8.280 nan 0.000 0.517 279 A N 4.949 127.713 122.820 -0.094 0.000 3.076 279 A HA 0.045 4.365 4.320 0.000 0.000 0.269 279 A C 0.318 177.800 177.584 -0.170 0.000 1.916 279 A CA -0.596 51.369 52.037 -0.120 0.000 1.492 279 A CB -1.495 17.387 19.000 -0.196 0.000 1.000 279 A HN 0.822 nan 8.150 nan 0.000 0.615 280 N N 0.159 118.797 118.700 -0.104 0.000 2.108 280 N HA -0.019 4.721 4.740 0.000 0.000 0.243 280 N C 0.966 176.385 175.510 -0.152 0.000 1.237 280 N CA 0.992 54.000 53.050 -0.069 0.000 0.853 280 N CB -0.092 38.335 38.487 -0.101 0.000 1.071 280 N HN 0.495 nan 8.380 nan 0.000 0.462 281 L N -2.851 118.332 121.223 -0.068 0.000 3.395 281 L HA -0.288 4.052 4.340 0.000 0.000 0.399 281 L C 0.032 177.097 176.870 0.325 0.000 0.701 281 L CA 1.527 56.412 54.840 0.076 0.000 2.975 281 L CB -1.736 40.306 42.059 -0.029 0.000 0.774 281 L HN 0.662 nan 8.230 nan 0.000 0.717 282 Y N 0.206 120.507 120.300 0.002 0.000 2.326 282 Y HA 0.365 4.915 4.550 0.000 0.000 0.333 282 Y C 1.008 176.882 175.900 -0.044 0.000 1.240 282 Y CA -0.775 57.174 58.100 -0.251 0.000 1.365 282 Y CB 0.425 38.239 38.460 -1.078 0.000 1.289 282 Y HN -0.031 nan 8.280 nan 0.000 0.548 283 R N 2.485 123.053 120.500 0.113 0.000 2.278 283 R HA 0.212 4.552 4.340 0.000 0.000 0.322 283 R C -1.803 174.550 176.300 0.089 0.000 1.058 283 R CA -0.496 55.674 56.100 0.116 0.000 0.991 283 R CB 0.118 30.425 30.300 0.011 0.000 1.140 283 R HN 0.482 nan 8.270 nan 0.000 0.518 284 Y N 3.276 123.691 120.300 0.192 0.000 2.531 284 Y HA 0.024 4.574 4.550 0.000 0.000 0.347 284 Y C 1.325 177.298 175.900 0.122 0.000 1.024 284 Y CA -0.229 58.000 58.100 0.215 0.000 1.306 284 Y CB 0.469 39.069 38.460 0.234 0.000 1.149 284 Y HN 0.483 nan 8.280 nan 0.000 0.527 285 L N 1.906 123.251 121.223 0.203 0.000 2.162 285 L HA 0.012 4.352 4.340 0.000 0.000 0.205 285 L C 0.795 177.782 176.870 0.196 0.000 1.086 285 L CA 0.681 55.580 54.840 0.099 0.000 0.778 285 L CB -0.135 41.892 42.059 -0.054 0.000 0.928 285 L HN 0.625 nan 8.230 nan 0.000 0.446 286 S N -2.052 113.828 115.700 0.301 0.000 2.570 286 S HA 0.594 5.064 4.470 0.000 0.000 0.270 286 S C -0.628 174.184 174.600 0.354 0.000 1.149 286 S CA -0.703 57.651 58.200 0.256 0.000 0.837 286 S CB 2.337 65.732 63.200 0.325 0.000 1.124 286 S HN -0.074 nan 8.310 nan 0.000 0.465 287 T N 1.998 116.675 114.554 0.206 0.000 2.921 287 T HA 0.595 4.945 4.350 0.000 0.000 0.297 287 T C -0.924 173.767 174.700 -0.015 0.000 1.013 287 T CA -0.419 61.754 62.100 0.121 0.000 0.990 287 T CB 0.864 69.831 68.868 0.166 0.000 1.023 287 T HN 0.660 nan 8.240 nan 0.000 0.447 288 I N 2.338 122.842 120.570 -0.111 0.000 2.465 288 I HA 0.701 4.871 4.170 0.000 0.000 0.291 288 I C -0.274 175.712 176.117 -0.219 0.000 1.014 288 I CA -1.009 60.263 61.300 -0.047 0.000 1.093 288 I CB 1.718 39.788 38.000 0.117 0.000 1.267 288 I HN 0.717 nan 8.210 nan 0.000 0.431 289 A N 6.498 129.231 122.820 -0.146 0.000 2.335 289 A HA 0.737 5.057 4.320 0.000 0.000 0.304 289 A C -1.004 176.655 177.584 0.126 0.000 1.118 289 A CA -0.470 51.496 52.037 -0.117 0.000 0.757 289 A CB 1.291 20.141 19.000 -0.250 0.000 1.188 289 A HN 0.406 nan 8.150 nan 0.000 0.460 290 V N 3.438 123.441 119.914 0.148 0.000 2.347 290 V HA 0.293 4.413 4.120 0.000 0.000 0.280 290 V C -0.627 175.642 176.094 0.291 0.000 1.021 290 V CA -0.398 62.031 62.300 0.215 0.000 0.847 290 V CB 1.134 33.040 31.823 0.138 0.000 0.990 290 V HN 0.779 nan 8.190 nan 0.000 0.444 291 F N 5.323 125.355 119.950 0.136 0.000 2.515 291 F HA 0.356 4.883 4.527 0.000 0.000 0.353 291 F C 0.469 176.138 175.800 -0.219 0.000 1.213 291 F CA -1.759 56.241 58.000 -0.000 0.000 1.194 291 F CB 0.132 39.165 39.000 0.055 0.000 1.488 291 F HN 0.605 nan 8.300 nan 0.000 0.619 292 D N 4.157 124.527 120.400 -0.050 0.000 2.435 292 D HA -0.025 4.615 4.640 0.000 0.000 0.230 292 D C -0.093 175.885 176.300 -0.537 0.000 1.215 292 D CA 0.058 53.699 54.000 -0.598 0.000 0.947 292 D CB -0.311 40.371 40.800 -0.196 0.000 1.048 292 D HN 0.253 nan 8.370 nan 0.000 0.512 293 N N 2.827 120.973 118.700 -0.923 0.000 3.050 293 N HA 0.203 4.943 4.740 0.000 0.000 0.289 293 N C 0.791 176.015 175.510 -0.477 0.000 1.209 293 N CA 0.459 53.026 53.050 -0.805 0.000 1.154 293 N CB -0.447 37.352 38.487 -1.147 0.000 1.444 293 N HN 0.613 nan 8.380 nan 0.000 0.529 294 G N 0.914 109.527 108.800 -0.312 0.000 2.273 294 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 294 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 294 G C 0.956 175.734 174.900 -0.203 0.000 1.047 294 G CA 0.525 45.504 45.100 -0.201 0.000 0.869 294 G HN 1.118 nan 8.290 nan 0.000 0.502 295 G N -2.402 106.232 108.800 -0.277 0.000 2.195 295 G HA2 -0.044 3.916 3.960 0.000 0.000 0.246 295 G HA3 -0.044 3.916 3.960 0.000 0.000 0.246 295 G C 0.432 175.217 174.900 -0.192 0.000 0.984 295 G CA 0.657 45.667 45.100 -0.150 0.000 0.633 295 G HN 1.727 nan 8.290 nan 0.000 0.525 296 S N 0.137 115.593 115.700 -0.407 0.000 2.489 296 S HA 0.765 5.235 4.470 0.000 0.000 0.291 296 S C -0.815 173.403 174.600 -0.637 0.000 1.151 296 S CA -0.324 57.681 58.200 -0.324 0.000 1.082 296 S CB 0.870 63.908 63.200 -0.269 0.000 1.019 296 S HN 0.304 nan 8.310 nan 0.000 0.492 297 F N 2.976 122.818 119.950 -0.180 0.000 2.445 297 F HA 0.436 4.963 4.527 -0.000 0.000 0.348 297 F C 0.457 176.191 175.800 -0.110 0.000 1.125 297 F CA -0.859 57.044 58.000 -0.162 0.000 0.983 297 F CB 1.133 40.040 39.000 -0.155 0.000 1.198 297 F HN 0.385 nan 8.300 nan 0.000 0.436 298 N N 1.462 120.155 118.700 -0.013 0.000 2.417 298 N HA 0.489 5.229 4.740 0.000 0.000 0.300 298 N C -0.421 175.152 175.510 0.104 0.000 1.102 298 N CA -0.675 52.388 53.050 0.022 0.000 0.886 298 N CB 2.216 40.678 38.487 -0.043 0.000 1.203 298 N HN 0.568 nan 8.380 nan 0.000 0.496 299 A N 0.668 123.549 122.820 0.100 0.000 3.063 299 A HA 0.455 4.775 4.320 0.000 0.000 0.263 299 A C 1.360 179.053 177.584 0.181 0.000 1.736 299 A CA 0.330 52.447 52.037 0.134 0.000 1.408 299 A CB -1.427 17.632 19.000 0.098 0.000 1.108 299 A HN 0.911 nan 8.150 nan 0.000 0.621 300 G N 1.083 110.052 108.800 0.281 0.000 2.302 300 G HA2 -0.422 3.538 3.960 0.000 0.000 0.263 300 G HA3 -0.422 3.538 3.960 0.000 0.000 0.263 300 G C 1.357 176.338 174.900 0.135 0.000 0.995 300 G CA 1.563 46.818 45.100 0.258 0.000 0.622 300 G HN 1.577 nan 8.290 nan 0.000 0.538 301 T N -0.689 113.926 114.554 0.102 0.000 3.025 301 T HA 0.041 4.391 4.350 0.000 0.000 0.270 301 T C 1.484 176.210 174.700 0.043 0.000 1.126 301 T CA 1.874 64.010 62.100 0.060 0.000 1.105 301 T CB -0.234 68.659 68.868 0.041 0.000 0.884 301 T HN 0.622 nan 8.240 nan 0.000 0.522 302 D N 0.310 120.746 120.400 0.059 0.000 2.368 302 D HA 0.251 4.891 4.640 0.000 0.000 0.218 302 D C 0.170 176.546 176.300 0.126 0.000 1.112 302 D CA -0.498 53.542 54.000 0.068 0.000 0.834 302 D CB -0.286 40.514 40.800 -0.001 0.000 0.953 302 D HN 0.482 nan 8.370 nan 0.000 0.505 303 I N 0.469 121.070 120.570 0.053 0.000 2.545 303 I HA 0.223 4.393 4.170 0.000 0.000 0.292 303 I C 0.599 176.661 176.117 -0.092 0.000 1.040 303 I CA -0.862 60.400 61.300 -0.063 0.000 1.068 303 I CB 2.147 40.051 38.000 -0.158 0.000 1.251 303 I HN -0.270 nan 8.210 nan 0.000 0.424 304 N N 3.825 122.419 118.700 -0.176 0.000 2.220 304 N HA 0.013 4.753 4.740 0.000 0.000 0.182 304 N C -0.578 174.925 175.510 -0.012 0.000 1.023 304 N CA 1.343 54.328 53.050 -0.108 0.000 0.856 304 N CB 0.285 38.661 38.487 -0.185 0.000 0.997 304 N HN 0.627 nan 8.380 nan 0.000 0.429 305 Y N -1.862 118.365 120.300 -0.122 0.000 2.713 305 Y HA 0.641 5.191 4.550 0.000 0.000 0.335 305 Y C -1.777 173.957 175.900 -0.277 0.000 1.222 305 Y CA -1.464 56.549 58.100 -0.145 0.000 1.061 305 Y CB 0.482 38.897 38.460 -0.075 0.000 1.314 305 Y HN -0.282 nan 8.280 nan 0.000 0.453 306 L N 1.604 122.783 121.223 -0.074 0.000 2.333 306 L HA 0.927 5.267 4.340 0.000 0.000 0.263 306 L C -0.141 176.615 176.870 -0.190 0.000 1.014 306 L CA -0.546 54.010 54.840 -0.474 0.000 0.820 306 L CB 2.217 43.498 42.059 -1.296 0.000 1.352 306 L HN 0.897 nan 8.230 nan 0.000 0.421 307 S N -0.152 115.334 115.700 -0.357 0.000 2.636 307 S HA 0.546 5.016 4.470 0.000 0.000 0.266 307 S C -2.095 172.387 174.600 -0.196 0.000 1.147 307 S CA -0.635 57.534 58.200 -0.051 0.000 0.815 307 S CB 1.530 64.727 63.200 -0.005 0.000 1.119 307 S HN 0.577 nan 8.310 nan 0.000 0.470 308 Q N 1.241 121.037 119.800 -0.007 0.000 2.330 308 Q HA 0.544 4.884 4.340 0.000 0.000 0.269 308 Q C -0.948 175.044 176.000 -0.014 0.000 1.022 308 Q CA -0.584 55.235 55.803 0.028 0.000 0.796 308 Q CB 2.252 31.057 28.738 0.111 0.000 1.271 308 Q HN 0.551 nan 8.270 nan 0.000 0.450 309 R N 1.107 121.595 120.500 -0.020 0.000 2.686 309 R HA 0.554 4.894 4.340 0.000 0.000 0.283 309 R C -0.850 175.400 176.300 -0.083 0.000 0.978 309 R CA -0.227 55.837 56.100 -0.059 0.000 0.897 309 R CB 1.702 31.965 30.300 -0.063 0.000 1.192 309 R HN 0.744 nan 8.270 nan 0.000 0.457 310 T N -0.065 114.419 114.554 -0.116 0.000 2.948 310 T HA 0.519 4.869 4.350 0.000 0.000 0.285 310 T C 0.435 175.049 174.700 -0.143 0.000 1.019 310 T CA -0.670 61.355 62.100 -0.125 0.000 1.013 310 T CB 1.607 70.380 68.868 -0.159 0.000 1.117 310 T HN 0.624 nan 8.240 nan 0.000 0.533 311 A N 1.992 124.741 122.820 -0.119 0.000 3.092 311 A HA 0.276 4.596 4.320 0.000 0.000 0.278 311 A C 0.507 178.036 177.584 -0.092 0.000 1.956 311 A CA -0.354 51.592 52.037 -0.152 0.000 1.501 311 A CB -1.614 17.336 19.000 -0.083 0.000 0.977 311 A HN 0.712 nan 8.150 nan 0.000 0.607 312 N N -0.394 118.258 118.700 -0.080 0.000 2.036 312 N HA 0.152 4.892 4.740 0.000 0.000 0.224 312 N C -0.254 175.420 175.510 0.273 0.000 1.381 312 N CA -0.087 53.016 53.050 0.089 0.000 0.746 312 N CB 0.048 38.586 38.487 0.086 0.000 1.213 312 N HN 0.400 nan 8.380 nan 0.000 0.524 313 F N -0.774 119.161 119.950 -0.024 0.000 2.628 313 F HA -0.220 4.307 4.527 -0.000 0.000 0.319 313 F C 0.351 176.130 175.800 -0.037 0.000 0.645 313 F CA 0.206 58.189 58.000 -0.027 0.000 1.499 313 F CB -1.843 37.143 39.000 -0.023 0.000 1.900 313 F HN -0.048 nan 8.300 nan 0.000 0.308 314 S N 1.230 116.976 115.700 0.077 0.000 2.430 314 S HA 0.312 4.782 4.470 0.000 0.000 0.289 314 S C -0.069 174.518 174.600 -0.021 0.000 1.143 314 S CA -0.616 57.599 58.200 0.025 0.000 1.067 314 S CB 0.461 63.664 63.200 0.007 0.000 0.964 314 S HN 0.174 nan 8.310 nan 0.000 0.485 315 D N 3.387 123.773 120.400 -0.024 0.000 2.264 315 D HA 0.150 4.790 4.640 0.000 0.000 0.250 315 D C 1.121 177.393 176.300 -0.046 0.000 1.113 315 D CA -0.009 53.966 54.000 -0.041 0.000 0.871 315 D CB 1.763 42.530 40.800 -0.055 0.000 1.167 315 D HN 0.713 nan 8.370 nan 0.000 0.447 316 T N -0.447 114.076 114.554 -0.051 0.000 3.065 316 T HA 0.004 4.354 4.350 0.000 0.000 0.252 316 T C 0.978 175.655 174.700 -0.038 0.000 1.099 316 T CA -0.121 61.946 62.100 -0.055 0.000 1.063 316 T CB 0.171 68.990 68.868 -0.081 0.000 0.948 316 T HN 0.591 nan 8.240 nan 0.000 0.506 317 R N 0.276 120.769 120.500 -0.013 0.000 2.714 317 R HA 0.310 4.650 4.340 0.000 0.000 0.214 317 R C -0.868 175.485 176.300 0.089 0.000 1.474 317 R CA -0.648 55.459 56.100 0.010 0.000 1.435 317 R CB -0.313 29.964 30.300 -0.037 0.000 1.517 317 R HN 0.084 nan 8.270 nan 0.000 0.748 318 K N 2.984 123.396 120.400 0.020 0.000 2.292 318 K HA 0.279 4.599 4.320 0.000 0.000 0.290 318 K C -0.946 175.669 176.600 0.025 0.000 1.083 318 K CA -0.167 56.109 56.287 -0.018 0.000 0.918 318 K CB 0.433 32.817 32.500 -0.192 0.000 1.089 318 K HN 0.447 nan 8.250 nan 0.000 0.473 319 L N 3.386 124.716 121.223 0.178 0.000 2.370 319 L HA 0.354 4.694 4.340 0.000 0.000 0.266 319 L C -0.290 176.718 176.870 0.229 0.000 1.002 319 L CA -1.384 53.582 54.840 0.210 0.000 0.818 319 L CB 1.924 44.169 42.059 0.310 0.000 1.325 319 L HN 0.716 nan 8.230 nan 0.000 0.418 320 D N 0.715 121.221 120.400 0.176 0.000 2.368 320 D HA 0.126 4.766 4.640 0.000 0.000 0.240 320 D C -2.096 174.315 176.300 0.185 0.000 1.169 320 D CA -1.142 52.955 54.000 0.160 0.000 0.906 320 D CB 0.626 41.499 40.800 0.122 0.000 1.187 320 D HN 0.208 nan 8.370 nan 0.000 0.435 321 P HA -0.197 nan 4.420 nan 0.000 0.216 321 P C 1.006 178.470 177.300 0.273 0.000 1.153 321 P CA 1.500 64.697 63.100 0.162 0.000 0.858 321 P CB 0.112 31.870 31.700 0.098 0.000 0.789 322 K N -1.213 119.311 120.400 0.207 0.000 2.097 322 K HA -0.047 4.273 4.320 0.000 0.000 0.205 322 K C 1.914 178.635 176.600 0.202 0.000 1.050 322 K CA 1.536 57.940 56.287 0.195 0.000 0.938 322 K CB -0.622 31.959 32.500 0.136 0.000 0.718 322 K HN 0.164 nan 8.250 nan 0.000 0.442 323 T N 0.475 115.146 114.554 0.195 0.000 2.904 323 T HA -0.143 4.207 4.350 0.000 0.000 0.267 323 T C 1.184 176.008 174.700 0.207 0.000 1.059 323 T CA 0.601 62.799 62.100 0.163 0.000 1.137 323 T CB -0.133 68.812 68.868 0.129 0.000 0.879 323 T HN 0.427 nan 8.240 nan 0.000 0.467 324 W N 2.276 123.643 121.300 0.112 0.000 2.355 324 W HA -0.091 4.569 4.660 0.000 0.000 0.309 324 W C 2.469 179.107 176.519 0.197 0.000 1.206 324 W CA 1.301 58.733 57.345 0.146 0.000 1.284 324 W CB -0.640 28.910 29.460 0.150 0.000 1.145 324 W HN 0.292 nan 8.180 nan 0.000 0.502 325 A N 0.938 124.054 122.820 0.493 0.000 1.933 325 A HA -0.088 4.232 4.320 0.000 0.000 0.218 325 A C 2.199 179.905 177.584 0.204 0.000 1.175 325 A CA 2.684 54.947 52.037 0.377 0.000 0.628 325 A CB -1.253 17.942 19.000 0.325 0.000 0.814 325 A HN 0.306 nan 8.150 nan 0.000 0.444 326 A N -0.829 122.082 122.820 0.152 0.000 1.908 326 A HA -0.211 4.109 4.320 0.000 0.000 0.218 326 A C 2.094 179.708 177.584 0.051 0.000 1.181 326 A CA 1.742 53.831 52.037 0.086 0.000 0.627 326 A CB -0.484 18.558 19.000 0.070 0.000 0.818 326 A HN 0.513 nan 8.150 nan 0.000 0.445 327 Q N -0.534 119.272 119.800 0.010 0.000 2.124 327 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 327 Q C 2.116 178.132 176.000 0.027 0.000 0.977 327 Q CA 1.985 57.764 55.803 -0.040 0.000 0.850 327 Q CB -1.220 27.405 28.738 -0.187 0.000 0.901 327 Q HN 0.647 nan 8.270 nan 0.000 0.429 328 T N 1.047 115.657 114.554 0.092 0.000 2.821 328 T HA -0.053 4.297 4.350 0.000 0.000 0.267 328 T C 1.809 176.573 174.700 0.106 0.000 1.046 328 T CA 0.720 62.948 62.100 0.212 0.000 1.139 328 T CB -0.036 69.057 68.868 0.376 0.000 0.871 328 T HN 0.258 nan 8.240 nan 0.000 0.454 329 R N 0.699 121.242 120.500 0.070 0.000 2.152 329 R HA 0.037 4.377 4.340 0.000 0.000 0.232 329 R C 2.443 178.749 176.300 0.009 0.000 1.117 329 R CA 0.747 56.859 56.100 0.020 0.000 0.981 329 R CB -0.048 30.268 30.300 0.028 0.000 0.870 329 R HN 0.211 nan 8.270 nan 0.000 0.451 330 R N 0.134 120.650 120.500 0.026 0.000 2.189 330 R HA 0.022 4.362 4.340 0.000 0.000 0.218 330 R C 1.890 178.206 176.300 0.027 0.000 1.074 330 R CA 0.712 56.823 56.100 0.020 0.000 0.991 330 R CB 0.026 30.338 30.300 0.020 0.000 0.883 330 R HN 0.164 nan 8.270 nan 0.000 0.457 331 R N 0.513 121.043 120.500 0.050 0.000 2.105 331 R HA 0.138 4.478 4.340 0.000 0.000 0.214 331 R C 2.052 178.344 176.300 -0.012 0.000 1.091 331 R CA 0.842 56.982 56.100 0.066 0.000 1.007 331 R CB -0.039 30.379 30.300 0.197 0.000 0.912 331 R HN 0.312 nan 8.270 nan 0.000 0.450 332 I N -3.772 116.749 120.570 -0.081 0.000 4.050 332 I HA 0.472 4.642 4.170 0.000 0.000 0.327 332 I C 0.485 176.512 176.117 -0.150 0.000 1.473 332 I CA 0.101 61.298 61.300 -0.172 0.000 1.124 332 I CB 0.837 38.602 38.000 -0.392 0.000 1.129 332 I HN -0.026 nan 8.210 nan 0.000 0.428 333 A N 0.244 123.009 122.820 -0.092 0.000 2.861 333 A HA -0.222 4.098 4.320 0.000 0.000 0.261 333 A C 0.650 178.187 177.584 -0.078 0.000 1.351 333 A CA 1.706 53.701 52.037 -0.070 0.000 0.904 333 A CB -2.288 16.674 19.000 -0.064 0.000 1.076 333 A HN 0.804 nan 8.150 nan 0.000 0.729 334 T N -1.889 112.599 114.554 -0.109 0.000 2.654 334 T HA 0.497 4.847 4.350 0.000 0.000 0.303 334 T C -2.137 172.484 174.700 -0.132 0.000 1.656 334 T CA 0.135 62.174 62.100 -0.102 0.000 0.971 334 T CB 0.938 69.738 68.868 -0.114 0.000 1.811 334 T HN 0.286 nan 8.240 nan 0.000 0.483 335 D N 0.560 120.903 120.400 -0.096 0.000 2.217 335 D HA 0.515 5.155 4.640 0.000 0.000 0.248 335 D C -0.291 175.922 176.300 -0.145 0.000 1.008 335 D CA -0.133 53.831 54.000 -0.060 0.000 0.914 335 D CB 0.830 41.649 40.800 0.030 0.000 1.182 335 D HN 0.338 nan 8.370 nan 0.000 0.451 336 F N 0.584 120.476 119.950 -0.096 0.000 2.435 336 F HA 0.217 4.744 4.527 0.000 0.000 0.316 336 F C -1.337 174.368 175.800 -0.158 0.000 1.220 336 F CA -1.253 56.614 58.000 -0.221 0.000 1.241 336 F CB 0.055 38.817 39.000 -0.397 0.000 1.234 336 F HN 0.061 nan 8.300 nan 0.000 0.569 337 P HA -0.009 nan 4.420 nan 0.000 0.270 337 P C -1.156 176.181 177.300 0.061 0.000 1.227 337 P CA -0.258 62.913 63.100 0.118 0.000 0.788 337 P CB 0.333 32.203 31.700 0.282 0.000 0.926 338 K N 1.177 121.619 120.400 0.071 0.000 2.530 338 K HA 0.105 4.425 4.320 0.000 0.000 0.280 338 K C 1.299 177.960 176.600 0.102 0.000 1.004 338 K CA 1.288 57.617 56.287 0.070 0.000 1.071 338 K CB -0.766 31.793 32.500 0.098 0.000 0.876 338 K HN 0.861 nan 8.250 nan 0.000 0.487 339 G N 1.185 109.992 108.800 0.011 0.000 2.179 339 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 339 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 339 G C 0.032 174.848 174.900 -0.140 0.000 0.977 339 G CA 0.075 45.225 45.100 0.084 0.000 0.641 339 G HN 0.431 nan 8.290 nan 0.000 0.533 340 V N 1.045 120.729 119.914 -0.383 0.000 2.370 340 V HA 0.646 4.766 4.120 0.000 0.000 0.279 340 V C -0.269 175.442 176.094 -0.639 0.000 1.029 340 V CA -0.770 61.303 62.300 -0.379 0.000 0.870 340 V CB 0.815 32.413 31.823 -0.375 0.000 0.984 340 V HN 0.255 nan 8.190 nan 0.000 0.451 341 Y N 4.182 124.520 120.300 0.064 0.000 2.393 341 Y HA 0.618 5.168 4.550 0.000 0.000 0.341 341 Y C -0.503 175.570 175.900 0.288 0.000 0.988 341 Y CA -0.777 57.460 58.100 0.228 0.000 1.078 341 Y CB 1.832 40.349 38.460 0.094 0.000 1.203 341 Y HN 0.633 nan 8.280 nan 0.000 0.453 342 Y N 2.242 122.839 120.300 0.495 0.000 2.468 342 Y HA 0.676 5.226 4.550 0.000 0.000 0.342 342 Y C -1.198 175.019 175.900 0.529 0.000 1.021 342 Y CA -1.835 56.458 58.100 0.322 0.000 1.079 342 Y CB 1.733 40.296 38.460 0.170 0.000 1.226 342 Y HN 0.800 nan 8.280 nan 0.000 0.460 343 C N 6.590 125.662 119.300 -0.380 0.000 2.505 343 C HA 0.363 4.823 4.460 0.000 0.000 0.342 343 C C -1.316 173.300 174.990 -0.623 0.000 1.121 343 C CA -0.715 58.136 59.018 -0.279 0.000 1.306 343 C CB -0.053 27.907 27.740 0.367 0.000 1.897 343 C HN 0.888 nan 8.230 nan 0.000 0.446 344 D N 3.900 123.997 120.400 -0.504 0.000 2.280 344 D HA 0.302 4.942 4.640 0.000 0.000 0.243 344 D C 0.101 176.370 176.300 -0.052 0.000 1.129 344 D CA 0.317 54.189 54.000 -0.214 0.000 0.848 344 D CB 0.766 41.570 40.800 0.006 0.000 1.107 344 D HN 0.712 nan 8.370 nan 0.000 0.471 345 N N 3.409 122.122 118.700 0.022 0.000 2.377 345 N HA 0.093 4.833 4.740 0.000 0.000 0.259 345 N C 1.102 176.648 175.510 0.060 0.000 1.332 345 N CA -0.162 52.916 53.050 0.047 0.000 0.877 345 N CB 0.702 39.230 38.487 0.070 0.000 1.299 345 N HN 0.357 nan 8.380 nan 0.000 0.501 346 R N 0.534 121.076 120.500 0.070 0.000 2.083 346 R HA -0.067 4.273 4.340 0.000 0.000 0.237 346 R C 0.725 177.042 176.300 0.029 0.000 1.137 346 R CA 1.287 57.421 56.100 0.057 0.000 0.951 346 R CB 0.062 30.437 30.300 0.126 0.000 0.851 346 R HN 0.069 nan 8.270 nan 0.000 0.434 347 D N 0.229 120.655 120.400 0.044 0.000 2.224 347 D HA -0.028 4.612 4.640 0.000 0.000 0.205 347 D C 0.133 176.456 176.300 0.039 0.000 0.965 347 D CA 1.249 55.271 54.000 0.036 0.000 0.852 347 D CB 0.244 41.066 40.800 0.038 0.000 0.947 347 D HN 0.103 nan 8.370 nan 0.000 0.494 348 K N 0.645 121.076 120.400 0.052 0.000 2.827 348 K HA 0.278 4.598 4.320 0.000 0.000 0.186 348 K C -2.747 173.917 176.600 0.106 0.000 1.093 348 K CA -1.451 54.885 56.287 0.080 0.000 0.993 348 K CB 2.388 34.941 32.500 0.089 0.000 1.199 348 K HN -0.109 nan 8.250 nan 0.000 0.598 349 P HA -0.060 nan 4.420 nan 0.000 0.265 349 P C -0.075 177.350 177.300 0.209 0.000 1.187 349 P CA -0.116 63.055 63.100 0.118 0.000 0.766 349 P CB 0.450 32.190 31.700 0.067 0.000 0.820 350 I N 3.737 124.424 120.570 0.195 0.000 2.598 350 I HA -0.019 4.151 4.170 0.000 0.000 0.284 350 I C -0.002 176.337 176.117 0.370 0.000 1.140 350 I CA 0.362 61.773 61.300 0.185 0.000 1.420 350 I CB -1.075 36.724 38.000 -0.335 0.000 1.387 350 I HN 0.417 nan 8.210 nan 0.000 0.553 351 Y N 6.539 126.941 120.300 0.170 0.000 2.359 351 Y HA 0.217 4.767 4.550 -0.000 0.000 0.336 351 Y C 0.319 176.145 175.900 -0.124 0.000 1.098 351 Y CA -1.334 56.775 58.100 0.015 0.000 1.272 351 Y CB 0.876 39.289 38.460 -0.078 0.000 1.112 351 Y HN 0.708 nan 8.280 nan 0.000 0.481 352 T N 2.357 116.812 114.554 -0.165 0.000 2.903 352 T HA 0.376 4.726 4.350 0.000 0.000 0.314 352 T C 0.848 175.209 174.700 -0.564 0.000 1.078 352 T CA 0.601 62.570 62.100 -0.218 0.000 1.114 352 T CB 0.825 69.638 68.868 -0.092 0.000 0.987 352 T HN 0.945 nan 8.240 nan 0.000 0.548 353 L N -1.099 119.881 121.223 -0.405 0.000 3.294 353 L HA -0.181 4.159 4.340 0.000 0.000 0.437 353 L C 1.613 178.245 176.870 -0.398 0.000 0.749 353 L CA 1.223 55.823 54.840 -0.400 0.000 2.510 353 L CB -1.499 40.248 42.059 -0.520 0.000 1.159 353 L HN 0.834 nan 8.230 nan 0.000 0.602 354 Q N 0.370 119.853 119.800 -0.527 0.000 2.391 354 Q HA 0.070 4.410 4.340 0.000 0.000 0.243 354 Q C -0.188 175.564 176.000 -0.414 0.000 0.874 354 Q CA 0.853 56.353 55.803 -0.505 0.000 0.950 354 Q CB 0.903 29.224 28.738 -0.695 0.000 1.103 354 Q HN 0.636 nan 8.270 nan 0.000 0.544 355 Y N -2.325 117.940 120.300 -0.058 0.000 2.988 355 Y HA 0.547 5.097 4.550 0.000 0.000 0.241 355 Y C -0.047 175.819 175.900 -0.057 0.000 0.904 355 Y CA -0.927 57.149 58.100 -0.041 0.000 1.146 355 Y CB -0.422 38.026 38.460 -0.020 0.000 1.178 355 Y HN 0.156 nan 8.280 nan 0.000 0.584 356 G N 1.762 110.625 108.800 0.105 0.000 2.907 356 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 356 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 356 G C -0.336 174.600 174.900 0.060 0.000 1.448 356 G CA -0.254 44.874 45.100 0.047 0.000 0.911 356 G HN 0.651 nan 8.290 nan 0.000 0.553 357 N N -0.860 117.841 118.700 0.002 0.000 2.454 357 N HA 0.328 5.068 4.740 0.000 0.000 0.254 357 N C 0.242 175.760 175.510 0.013 0.000 1.228 357 N CA 0.266 53.315 53.050 -0.001 0.000 0.900 357 N CB 1.397 39.858 38.487 -0.043 0.000 1.089 357 N HN 0.585 nan 8.380 nan 0.000 0.449 358 V N -0.243 119.710 119.914 0.065 0.000 2.864 358 V HA 0.826 4.946 4.120 0.000 0.000 0.314 358 V C 0.598 176.825 176.094 0.220 0.000 1.073 358 V CA -0.870 61.479 62.300 0.082 0.000 0.956 358 V CB 2.120 33.961 31.823 0.029 0.000 1.023 358 V HN 0.811 nan 8.190 nan 0.000 0.435 359 G N 0.815 109.729 108.800 0.190 0.000 2.612 359 G HA2 0.651 4.611 3.960 0.000 0.000 0.298 359 G HA3 0.651 4.611 3.960 0.000 0.000 0.298 359 G C -1.957 173.077 174.900 0.222 0.000 1.336 359 G CA -0.587 44.603 45.100 0.151 0.000 0.953 359 G HN 0.480 nan 8.290 nan 0.000 0.482 360 F N 1.929 121.864 119.950 -0.025 0.000 2.408 360 F HA 0.655 5.182 4.527 0.000 0.000 0.344 360 F C -0.243 175.533 175.800 -0.039 0.000 1.112 360 F CA -0.474 57.548 58.000 0.036 0.000 1.096 360 F CB 1.677 40.648 39.000 -0.049 0.000 1.129 360 F HN 0.282 nan 8.300 nan 0.000 0.486 361 V N 6.449 126.065 119.914 -0.495 0.000 2.555 361 V HA 0.599 4.719 4.120 0.000 0.000 0.302 361 V C -0.870 175.001 176.094 -0.372 0.000 1.038 361 V CA -0.867 61.265 62.300 -0.281 0.000 0.887 361 V CB 1.679 33.420 31.823 -0.136 0.000 0.991 361 V HN 0.574 nan 8.190 nan 0.000 0.434 362 V N 3.738 123.538 119.914 -0.190 0.000 2.525 362 V HA 0.467 4.587 4.120 0.000 0.000 0.299 362 V C -0.413 175.484 176.094 -0.328 0.000 1.034 362 V CA -0.654 61.463 62.300 -0.305 0.000 0.863 362 V CB 2.018 33.664 31.823 -0.295 0.000 0.999 362 V HN 0.886 nan 8.190 nan 0.000 0.423 363 N N 6.723 125.091 118.700 -0.553 0.000 2.546 363 N HA 0.378 5.118 4.740 0.000 0.000 0.238 363 N C -2.778 172.447 175.510 -0.474 0.000 0.984 363 N CA -1.643 51.053 53.050 -0.589 0.000 0.935 363 N CB 2.541 40.337 38.487 -1.151 0.000 1.122 363 N HN 0.343 nan 8.380 nan 0.000 0.510 364 P HA 0.150 nan 4.420 nan 0.000 0.279 364 P C 0.160 177.392 177.300 -0.113 0.000 1.239 364 P CA -0.183 62.791 63.100 -0.209 0.000 0.789 364 P CB 2.002 33.575 31.700 -0.212 0.000 0.933 365 K N 1.639 122.011 120.400 -0.046 0.000 2.211 365 K HA 0.085 4.405 4.320 0.000 0.000 0.201 365 K C -0.116 176.481 176.600 -0.005 0.000 1.052 365 K CA 0.896 57.166 56.287 -0.029 0.000 0.973 365 K CB 0.332 32.824 32.500 -0.015 0.000 0.766 365 K HN 0.427 nan 8.250 nan 0.000 0.466 366 T N 0.586 115.156 114.554 0.027 0.000 2.916 366 T HA 0.409 4.759 4.350 0.000 0.000 0.298 366 T C -1.538 173.192 174.700 0.049 0.000 1.031 366 T CA -0.706 61.402 62.100 0.013 0.000 0.993 366 T CB 2.342 71.200 68.868 -0.018 0.000 1.045 366 T HN -0.191 nan 8.240 nan 0.000 0.454 367 V N 4.126 124.048 119.914 0.015 0.000 2.419 367 V HA 0.412 4.532 4.120 0.000 0.000 0.287 367 V C -0.353 175.721 176.094 -0.033 0.000 1.017 367 V CA -1.113 61.203 62.300 0.027 0.000 0.844 367 V CB 1.502 33.334 31.823 0.014 0.000 1.011 367 V HN 0.774 nan 8.190 nan 0.000 0.429 368 N N 2.344 120.998 118.700 -0.078 0.000 2.379 368 N HA 0.232 4.972 4.740 0.000 0.000 0.260 368 N C 0.026 175.494 175.510 -0.070 0.000 1.254 368 N CA -0.490 52.507 53.050 -0.089 0.000 0.958 368 N CB 0.753 39.158 38.487 -0.137 0.000 1.208 368 N HN 0.779 nan 8.380 nan 0.000 0.532 369 Q N 0.570 120.333 119.800 -0.061 0.000 2.337 369 Q HA -0.015 4.325 4.340 0.000 0.000 0.270 369 Q C -0.498 175.471 176.000 -0.053 0.000 1.002 369 Q CA 0.121 55.896 55.803 -0.046 0.000 0.888 369 Q CB 0.166 28.882 28.738 -0.036 0.000 1.222 369 Q HN 0.437 nan 8.270 nan 0.000 0.400 370 N N 0.325 119.002 118.700 -0.039 0.000 2.776 370 N HA -0.185 4.555 4.740 0.000 0.000 0.249 370 N C -1.242 174.239 175.510 -0.049 0.000 1.111 370 N CA 0.955 53.984 53.050 -0.035 0.000 0.711 370 N CB -1.663 36.805 38.487 -0.031 0.000 1.065 370 N HN 0.638 nan 8.380 nan 0.000 0.556 371 A N 0.812 123.602 122.820 -0.049 0.000 2.371 371 A HA 0.666 4.986 4.320 0.000 0.000 0.257 371 A C 0.873 178.447 177.584 -0.018 0.000 1.089 371 A CA 0.188 52.210 52.037 -0.026 0.000 0.794 371 A CB 0.624 19.648 19.000 0.040 0.000 1.029 371 A HN 0.463 nan 8.150 nan 0.000 0.488 372 R N 0.785 121.303 120.500 0.029 0.000 2.690 372 R HA 0.605 4.945 4.340 0.000 0.000 0.269 372 R C -2.132 174.196 176.300 0.047 0.000 1.037 372 R CA -0.927 55.166 56.100 -0.012 0.000 0.877 372 R CB 0.868 31.185 30.300 0.028 0.000 1.255 372 R HN 0.455 nan 8.270 nan 0.000 0.467 373 L N 2.630 123.860 121.223 0.012 0.000 2.296 373 L HA 0.477 4.817 4.340 0.000 0.000 0.286 373 L C -0.645 176.293 176.870 0.114 0.000 1.023 373 L CA -1.032 53.847 54.840 0.065 0.000 0.812 373 L CB 1.657 43.752 42.059 0.061 0.000 1.223 373 L HN 0.445 nan 8.230 nan 0.000 0.421 374 L N 4.835 126.143 121.223 0.142 0.000 2.257 374 L HA 0.420 4.760 4.340 0.000 0.000 0.290 374 L C -0.197 176.743 176.870 0.116 0.000 1.044 374 L CA -0.316 54.641 54.840 0.196 0.000 0.810 374 L CB 1.106 43.360 42.059 0.324 0.000 1.193 374 L HN 0.487 nan 8.230 nan 0.000 0.425 375 M N 2.858 122.447 119.600 -0.019 0.000 2.209 375 M HA 0.454 4.934 4.480 0.000 0.000 0.355 375 M C 0.335 176.341 176.300 -0.491 0.000 1.171 375 M CA -0.336 54.773 55.300 -0.319 0.000 1.069 375 M CB 1.345 33.703 32.600 -0.402 0.000 1.622 375 M HN 0.559 nan 8.290 nan 0.000 0.459 376 G N 3.524 111.908 108.800 -0.694 0.000 2.544 376 G HA2 0.680 4.640 3.960 0.000 0.000 0.313 376 G HA3 0.680 4.640 3.960 0.000 0.000 0.313 376 G C -1.781 172.740 174.900 -0.632 0.000 1.316 376 G CA -0.251 44.241 45.100 -1.013 0.000 0.944 376 G HN 0.597 nan 8.290 nan 0.000 0.489 377 Y N 0.227 120.579 120.300 0.086 0.000 2.485 377 Y HA 0.579 5.129 4.550 0.000 0.000 0.345 377 Y C 0.295 176.449 175.900 0.425 0.000 0.998 377 Y CA -0.934 57.401 58.100 0.392 0.000 1.059 377 Y CB 2.812 41.628 38.460 0.593 0.000 1.234 377 Y HN 0.488 nan 8.280 nan 0.000 0.461 378 E N 2.743 123.276 120.200 0.555 0.000 2.191 378 E HA 0.424 4.774 4.350 0.000 0.000 0.263 378 E C -1.875 174.886 176.600 0.267 0.000 0.881 378 E CA -0.673 55.891 56.400 0.274 0.000 0.757 378 E CB 1.260 31.148 29.700 0.312 0.000 1.147 378 E HN 0.585 nan 8.360 nan 0.000 0.414 379 Y N 1.738 122.040 120.300 0.003 0.000 2.670 379 Y HA 0.570 5.120 4.550 0.000 0.000 0.334 379 Y C -1.882 173.973 175.900 -0.075 0.000 1.185 379 Y CA -1.466 56.539 58.100 -0.159 0.000 1.053 379 Y CB 1.016 39.230 38.460 -0.411 0.000 1.298 379 Y HN 0.284 nan 8.280 nan 0.000 0.459 380 F N 0.815 120.864 119.950 0.165 0.000 2.480 380 F HA 0.708 5.235 4.527 0.000 0.000 0.329 380 F C 0.226 176.087 175.800 0.102 0.000 1.091 380 F CA -0.910 57.134 58.000 0.074 0.000 0.972 380 F CB 2.516 41.506 39.000 -0.017 0.000 1.150 380 F HN 0.740 nan 8.300 nan 0.000 0.467 381 T N 1.098 115.802 114.554 0.251 0.000 2.889 381 T HA 0.336 4.686 4.350 0.000 0.000 0.315 381 T C -0.404 174.345 174.700 0.081 0.000 1.291 381 T CA -0.398 61.801 62.100 0.165 0.000 1.028 381 T CB 1.657 70.606 68.868 0.135 0.000 1.235 381 T HN 0.558 nan 8.240 nan 0.000 0.491 382 S N 1.740 117.485 115.700 0.075 0.000 2.401 382 S HA 0.800 5.270 4.470 0.000 0.000 0.249 382 S C -0.271 174.346 174.600 0.028 0.000 1.237 382 S CA -0.480 57.739 58.200 0.032 0.000 1.000 382 S CB 0.086 63.307 63.200 0.035 0.000 1.013 382 S HN 0.769 nan 8.310 nan 0.000 0.494 383 R N -1.494 119.017 120.500 0.019 0.000 4.119 383 R HA 0.033 4.373 4.340 0.000 0.000 0.253 383 R C -1.683 174.626 176.300 0.014 0.000 0.932 383 R CA -0.414 55.699 56.100 0.023 0.000 0.884 383 R CB -0.388 29.927 30.300 0.026 0.000 1.373 383 R HN 0.574 nan 8.270 nan 0.000 0.543 384 T N 1.967 116.530 114.554 0.015 0.000 2.918 384 T HA 0.116 4.466 4.350 0.000 0.000 0.302 384 T C -0.121 174.586 174.700 0.011 0.000 1.045 384 T CA -0.134 61.973 62.100 0.011 0.000 1.114 384 T CB 0.498 69.373 68.868 0.011 0.000 0.965 384 T HN 0.290 nan 8.240 nan 0.000 0.540 385 E N 1.819 122.023 120.200 0.008 0.000 2.200 385 E HA 0.347 4.697 4.350 0.000 0.000 0.283 385 E C -0.771 175.835 176.600 0.010 0.000 1.015 385 E CA -0.660 55.746 56.400 0.010 0.000 0.819 385 E CB 0.800 30.505 29.700 0.008 0.000 1.081 385 E HN 0.245 nan 8.360 nan 0.000 0.397 386 L N 2.188 123.418 121.223 0.011 0.000 2.375 386 L HA 0.255 4.595 4.340 0.000 0.000 0.268 386 L C 0.132 177.007 176.870 0.009 0.000 1.058 386 L CA -0.558 54.288 54.840 0.009 0.000 0.803 386 L CB 0.927 42.992 42.059 0.010 0.000 1.212 386 L HN 0.303 nan 8.230 nan 0.000 0.451 387 V N 2.286 122.204 119.914 0.006 0.000 2.814 387 V HA 0.002 4.122 4.120 0.000 0.000 0.307 387 V C 0.118 176.215 176.094 0.005 0.000 1.089 387 V CA -0.177 62.126 62.300 0.005 0.000 1.212 387 V CB 0.301 32.125 31.823 0.002 0.000 0.912 387 V HN 0.841 nan 8.190 nan 0.000 0.497 388 N N 4.609 123.311 118.700 0.003 0.000 2.530 388 N HA 0.548 5.288 4.740 0.000 0.000 0.273 388 N C -0.026 175.481 175.510 -0.005 0.000 1.173 388 N CA 0.443 53.494 53.050 0.001 0.000 0.967 388 N CB 1.382 39.869 38.487 0.001 0.000 1.109 388 N HN 0.982 nan 8.380 nan 0.000 0.453 389 A N 0.074 122.892 122.820 -0.004 0.000 2.261 389 A HA 0.795 5.115 4.320 0.000 0.000 0.323 389 A C 1.020 178.594 177.584 -0.016 0.000 1.107 389 A CA 0.123 52.155 52.037 -0.008 0.000 0.883 389 A CB 0.614 19.613 19.000 -0.002 0.000 1.251 389 A HN 0.779 nan 8.150 nan 0.000 0.502 390 G N -1.276 107.513 108.800 -0.019 0.000 2.370 390 G HA2 -0.077 3.883 3.960 0.000 0.000 0.174 390 G HA3 -0.077 3.883 3.960 0.000 0.000 0.174 390 G C 0.246 175.127 174.900 -0.031 0.000 1.002 390 G CA 0.119 45.204 45.100 -0.025 0.000 0.730 390 G HN 1.162 nan 8.290 nan 0.000 0.497 391 T N 1.747 116.284 114.554 -0.029 0.000 2.765 391 T HA 0.279 4.629 4.350 0.000 0.000 0.275 391 T C 0.512 175.198 174.700 -0.024 0.000 1.007 391 T CA 0.775 62.858 62.100 -0.028 0.000 1.175 391 T CB 0.605 69.460 68.868 -0.022 0.000 0.993 391 T HN 0.342 nan 8.240 nan 0.000 0.510 392 I N 3.485 124.042 120.570 -0.021 0.000 2.390 392 I HA 0.138 4.308 4.170 0.000 0.000 0.283 392 I C 1.586 177.696 176.117 -0.012 0.000 1.016 392 I CA -0.628 60.663 61.300 -0.015 0.000 1.151 392 I CB 1.534 39.526 38.000 -0.014 0.000 1.293 392 I HN 0.799 nan 8.210 nan 0.000 0.458 393 S N 4.196 119.890 115.700 -0.010 0.000 2.444 393 S HA -0.106 4.364 4.470 0.000 0.000 0.225 393 S C 0.954 175.550 174.600 -0.007 0.000 1.042 393 S CA 1.104 59.300 58.200 -0.008 0.000 1.132 393 S CB -0.375 62.821 63.200 -0.006 0.000 1.099 393 S HN 0.602 nan 8.310 nan 0.000 0.417 394 T N 0.000 114.551 114.554 -0.005 0.000 3.816 394 T HA 0.000 4.350 4.350 0.000 0.000 0.228 394 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 394 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 394 T HN 0.000 nan 8.240 nan 0.000 0.658