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 2c38_1_W DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPLAYETFEP DATA SEQUENCE GPPDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 S N 2.648 118.350 115.700 0.003 0.000 2.508 2 S HA 0.917 5.387 4.470 0.000 0.000 0.284 2 S C -0.770 173.830 174.600 -0.001 0.000 1.192 2 S CA 0.272 58.474 58.200 0.002 0.000 1.070 2 S CB 0.973 64.175 63.200 0.002 0.000 1.004 2 S HN 0.882 nan 8.310 nan 0.000 0.493 3 S N 2.637 118.336 115.700 -0.002 0.000 2.556 3 S HA 0.504 4.974 4.470 0.000 0.000 0.271 3 S C -0.703 173.891 174.600 -0.009 0.000 1.135 3 S CA -0.958 57.239 58.200 -0.005 0.000 0.858 3 S CB 0.756 63.953 63.200 -0.005 0.000 1.114 3 S HN 0.660 nan 8.310 nan 0.000 0.468 4 T N 4.109 118.656 114.554 -0.010 0.000 2.866 4 T HA 0.232 4.582 4.350 0.000 0.000 0.293 4 T C -2.150 172.538 174.700 -0.020 0.000 1.005 4 T CA -0.204 61.887 62.100 -0.014 0.000 1.162 4 T CB -0.661 68.199 68.868 -0.013 0.000 0.968 4 T HN 0.587 nan 8.240 nan 0.000 0.530 5 P HA 0.127 nan 4.420 nan 0.000 0.266 5 P C 0.691 177.969 177.300 -0.038 0.000 1.215 5 P CA -0.243 62.834 63.100 -0.039 0.000 0.763 5 P CB 0.833 32.500 31.700 -0.054 0.000 0.806 6 S N 2.780 118.458 115.700 -0.037 0.000 2.446 6 S HA -0.152 4.318 4.470 0.000 0.000 0.225 6 S C 1.452 176.027 174.600 -0.041 0.000 1.016 6 S CA 0.753 58.932 58.200 -0.034 0.000 0.943 6 S CB -0.757 62.426 63.200 -0.028 0.000 0.786 6 S HN 0.548 nan 8.310 nan 0.000 0.508 7 N N 2.040 120.706 118.700 -0.057 0.000 2.124 7 N HA 0.022 4.762 4.740 0.000 0.000 0.188 7 N C 0.982 176.459 175.510 -0.055 0.000 1.045 7 N CA 0.940 53.949 53.050 -0.068 0.000 0.846 7 N CB -1.600 36.827 38.487 -0.100 0.000 1.020 7 N HN 0.535 nan 8.380 nan 0.000 0.432 8 Q N 1.120 120.887 119.800 -0.054 0.000 3.645 8 Q HA -0.124 4.216 4.340 0.000 0.000 0.393 8 Q C -0.399 175.601 176.000 0.000 0.000 1.026 8 Q CA 0.710 56.501 55.803 -0.019 0.000 1.285 8 Q CB -1.461 27.243 28.738 -0.056 0.000 1.038 8 Q HN 0.511 nan 8.270 nan 0.000 0.464 9 N N 0.924 119.649 118.700 0.042 0.000 2.380 9 N HA 0.129 4.869 4.740 0.000 0.000 0.292 9 N C 0.758 176.276 175.510 0.014 0.000 1.302 9 N CA 0.860 53.925 53.050 0.026 0.000 1.007 9 N CB -0.404 38.115 38.487 0.053 0.000 1.408 9 N HN 1.028 nan 8.380 nan 0.000 0.487 10 I N 2.851 123.421 120.570 -0.001 0.000 3.352 10 I HA -0.103 4.067 4.170 0.000 0.000 0.289 10 I C 0.944 177.060 176.117 -0.001 0.000 1.203 10 I CA 0.476 61.774 61.300 -0.004 0.000 1.454 10 I CB -1.369 36.626 38.000 -0.008 0.000 1.519 10 I HN 0.548 nan 8.210 nan 0.000 0.628 11 I N 8.092 128.663 120.570 0.001 0.000 2.379 11 I HA 0.448 4.618 4.170 0.000 0.000 0.290 11 I C -1.427 174.686 176.117 -0.005 0.000 1.063 11 I CA -1.620 59.680 61.300 0.000 0.000 1.351 11 I CB 0.927 38.929 38.000 0.003 0.000 1.410 11 I HN 0.579 nan 8.210 nan 0.000 0.505 12 P HA -0.020 nan 4.420 nan 0.000 0.269 12 P C 0.876 178.169 177.300 -0.012 0.000 1.205 12 P CA 0.050 63.144 63.100 -0.009 0.000 0.780 12 P CB 0.497 32.191 31.700 -0.010 0.000 0.858 13 I N 0.276 120.840 120.570 -0.011 0.000 2.151 13 I HA -0.293 3.877 4.170 0.000 0.000 0.243 13 I C 1.848 177.954 176.117 -0.017 0.000 1.080 13 I CA 1.610 62.903 61.300 -0.011 0.000 1.339 13 I CB -0.850 37.145 38.000 -0.008 0.000 1.039 13 I HN 0.244 nan 8.210 nan 0.000 0.409 14 I N 1.067 121.627 120.570 -0.017 0.000 2.127 14 I HA -0.299 3.871 4.170 0.000 0.000 0.241 14 I C 2.619 178.717 176.117 -0.031 0.000 1.075 14 I CA 1.781 63.068 61.300 -0.021 0.000 1.334 14 I CB -0.716 37.273 38.000 -0.017 0.000 1.040 14 I HN 0.157 nan 8.210 nan 0.000 0.405 15 K N 1.018 121.400 120.400 -0.031 0.000 2.152 15 K HA -0.254 4.066 4.320 0.000 0.000 0.206 15 K C 2.233 178.795 176.600 -0.063 0.000 1.048 15 K CA 1.547 57.810 56.287 -0.041 0.000 0.933 15 K CB -0.095 32.387 32.500 -0.030 0.000 0.721 15 K HN 0.190 nan 8.250 nan 0.000 0.447 16 K N 0.749 121.116 120.400 -0.055 0.000 2.057 16 K HA -0.189 4.131 4.320 0.000 0.000 0.207 16 K C 1.617 178.157 176.600 -0.101 0.000 1.049 16 K CA 1.977 58.221 56.287 -0.072 0.000 0.931 16 K CB 0.020 32.497 32.500 -0.038 0.000 0.714 16 K HN 0.305 nan 8.250 nan 0.000 0.440 17 E N 0.015 120.173 120.200 -0.070 0.000 2.153 17 E HA -0.125 4.225 4.350 0.000 0.000 0.194 17 E C 1.995 178.536 176.600 -0.098 0.000 0.988 17 E CA 1.155 57.515 56.400 -0.067 0.000 0.811 17 E CB 0.020 29.698 29.700 -0.037 0.000 0.746 17 E HN 0.205 nan 8.360 nan 0.000 0.466 18 S N 1.218 116.856 115.700 -0.103 0.000 2.356 18 S HA -0.139 4.331 4.470 0.000 0.000 0.223 18 S C 2.092 176.579 174.600 -0.188 0.000 1.032 18 S CA 1.024 59.157 58.200 -0.112 0.000 1.005 18 S CB -0.204 62.943 63.200 -0.088 0.000 0.867 18 S HN 0.214 nan 8.310 nan 0.000 0.449 19 I N 1.096 121.503 120.570 -0.271 0.000 2.286 19 I HA -0.096 4.074 4.170 0.000 0.000 0.245 19 I C 2.126 177.741 176.117 -0.837 0.000 1.104 19 I CA 0.733 61.726 61.300 -0.513 0.000 1.397 19 I CB -0.497 37.202 38.000 -0.503 0.000 1.072 19 I HN 0.125 nan 8.210 nan 0.000 0.417 20 V N 0.130 119.720 119.914 -0.539 0.000 2.358 20 V HA -0.227 3.893 4.120 0.000 0.000 0.246 20 V C 2.525 178.494 176.094 -0.208 0.000 1.047 20 V CA 2.016 64.099 62.300 -0.362 0.000 1.035 20 V CB -0.607 31.183 31.823 -0.055 0.000 0.658 20 V HN 0.359 nan 8.190 nan 0.000 0.452 21 S N 0.075 115.687 115.700 -0.146 0.000 2.400 21 S HA -0.110 4.360 4.470 0.000 0.000 0.232 21 S C 1.868 176.417 174.600 -0.085 0.000 1.025 21 S CA 1.403 59.558 58.200 -0.074 0.000 0.993 21 S CB -0.325 62.842 63.200 -0.055 0.000 0.808 21 S HN 0.462 nan 8.310 nan 0.000 0.478 22 L N -0.152 120.988 121.223 -0.138 0.000 2.072 22 L HA -0.019 4.321 4.340 0.000 0.000 0.205 22 L C 2.116 178.994 176.870 0.012 0.000 1.079 22 L CA 0.909 55.709 54.840 -0.067 0.000 0.752 22 L CB -0.494 41.522 42.059 -0.072 0.000 0.906 22 L HN 0.248 nan 8.230 nan 0.000 0.436 23 F N 0.645 120.418 119.950 -0.294 0.000 2.202 23 F HA -0.235 4.292 4.527 0.000 0.000 0.301 23 F C 2.597 177.972 175.800 -0.708 0.000 1.082 23 F CA 1.235 58.907 58.000 -0.547 0.000 1.313 23 F CB -0.864 37.655 39.000 -0.801 0.000 1.024 23 F HN 0.260 nan 8.300 nan 0.000 0.495 24 E N 0.327 120.335 120.200 -0.320 0.000 2.204 24 E HA -0.182 4.168 4.350 0.000 0.000 0.195 24 E C 1.303 177.894 176.600 -0.014 0.000 0.990 24 E CA 0.867 57.214 56.400 -0.088 0.000 0.821 24 E CB 0.128 29.866 29.700 0.064 0.000 0.750 24 E HN 0.158 nan 8.360 nan 0.000 0.477 25 K N -0.701 119.681 120.400 -0.030 0.000 2.410 25 K HA 0.120 4.440 4.320 0.000 0.000 0.200 25 K C 0.891 177.484 176.600 -0.012 0.000 1.023 25 K CA 0.640 56.924 56.287 -0.006 0.000 1.149 25 K CB 0.821 33.320 32.500 -0.002 0.000 0.859 25 K HN 0.242 nan 8.250 nan 0.000 0.514 26 G N 2.149 110.925 108.800 -0.041 0.000 2.179 26 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 26 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 26 G C 0.056 174.935 174.900 -0.035 0.000 1.010 26 G CA 0.605 45.674 45.100 -0.051 0.000 0.736 26 G HN 0.442 nan 8.290 nan 0.000 0.513 27 I N -1.060 119.514 120.570 0.006 0.000 3.002 27 I HA 0.789 4.959 4.170 0.000 0.000 0.310 27 I C 0.245 176.437 176.117 0.124 0.000 1.087 27 I CA -1.664 59.656 61.300 0.032 0.000 1.017 27 I CB 1.308 39.321 38.000 0.022 0.000 1.226 27 I HN 0.124 nan 8.210 nan 0.000 0.443 28 R N 3.119 123.686 120.500 0.112 0.000 3.006 28 R HA 0.419 4.759 4.340 0.000 0.000 0.235 28 R C 0.363 176.715 176.300 0.086 0.000 1.362 28 R CA -0.708 55.506 56.100 0.190 0.000 1.067 28 R CB 0.756 31.173 30.300 0.195 0.000 1.396 28 R HN 0.588 nan 8.270 nan 0.000 0.504 29 Q N 0.949 120.791 119.800 0.070 0.000 2.020 29 Q HA -0.200 4.141 4.340 0.000 0.000 0.202 29 Q C 1.251 177.267 176.000 0.027 0.000 0.982 29 Q CA 2.189 58.008 55.803 0.027 0.000 0.838 29 Q CB -0.164 28.582 28.738 0.014 0.000 0.899 29 Q HN 0.628 nan 8.270 nan 0.000 0.423 30 D N -1.325 119.095 120.400 0.034 0.000 2.310 30 D HA -0.050 4.590 4.640 0.000 0.000 0.212 30 D C 1.233 177.547 176.300 0.023 0.000 0.965 30 D CA 1.258 55.274 54.000 0.027 0.000 0.879 30 D CB -0.109 40.707 40.800 0.027 0.000 0.921 30 D HN 0.418 nan 8.370 nan 0.000 0.510 31 G N 0.192 109.007 108.800 0.025 0.000 2.380 31 G HA2 -0.233 3.727 3.960 0.000 0.000 0.197 31 G HA3 -0.233 3.727 3.960 0.000 0.000 0.197 31 G C 0.346 175.254 174.900 0.014 0.000 1.001 31 G CA -0.094 45.017 45.100 0.019 0.000 0.668 31 G HN 0.668 nan 8.290 nan 0.000 0.483 32 R N 1.386 121.893 120.500 0.012 0.000 2.679 32 R HA 0.581 4.921 4.340 0.000 0.000 0.269 32 R C 0.173 176.464 176.300 -0.016 0.000 1.076 32 R CA -0.271 55.829 56.100 -0.000 0.000 1.160 32 R CB 0.779 31.076 30.300 -0.004 0.000 1.054 32 R HN 0.206 nan 8.270 nan 0.000 0.507 33 K N 1.399 121.784 120.400 -0.026 0.000 2.149 33 K HA 0.029 4.349 4.320 0.000 0.000 0.245 33 K C 1.397 177.941 176.600 -0.093 0.000 1.024 33 K CA -0.325 55.933 56.287 -0.048 0.000 0.899 33 K CB 0.414 32.893 32.500 -0.035 0.000 1.038 33 K HN 0.530 nan 8.250 nan 0.000 0.496 34 L N 0.754 121.897 121.223 -0.133 0.000 2.191 34 L HA -0.171 4.169 4.340 0.000 0.000 0.212 34 L C 2.130 178.901 176.870 -0.165 0.000 1.103 34 L CA 1.504 56.212 54.840 -0.219 0.000 0.769 34 L CB -0.603 41.313 42.059 -0.239 0.000 0.908 34 L HN 0.823 nan 8.230 nan 0.000 0.438 35 T N -5.856 108.638 114.554 -0.100 0.000 3.092 35 T HA 0.144 4.494 4.350 0.000 0.000 0.258 35 T C 0.399 175.073 174.700 -0.043 0.000 1.031 35 T CA -0.560 61.499 62.100 -0.068 0.000 0.925 35 T CB -0.095 68.751 68.868 -0.037 0.000 1.036 35 T HN -0.057 nan 8.240 nan 0.000 0.544 36 D N 1.210 121.577 120.400 -0.054 0.000 2.339 36 D HA 0.323 4.963 4.640 0.000 0.000 0.245 36 D C -0.854 175.421 176.300 -0.041 0.000 1.115 36 D CA -0.250 53.745 54.000 -0.007 0.000 0.917 36 D CB 0.586 41.383 40.800 -0.006 0.000 1.192 36 D HN 0.280 nan 8.370 nan 0.000 0.428 37 Y N 0.777 121.072 120.300 -0.010 0.000 2.334 37 Y HA 0.245 4.795 4.550 0.000 0.000 0.328 37 Y C 1.279 177.179 175.900 -0.001 0.000 1.130 37 Y CA -0.488 57.609 58.100 -0.004 0.000 1.163 37 Y CB 1.016 39.476 38.460 -0.001 0.000 1.207 37 Y HN 0.085 nan 8.280 nan 0.000 0.471 38 R N 3.429 124.010 120.500 0.136 0.000 2.827 38 R HA 0.108 4.448 4.340 0.000 0.000 0.269 38 R C -2.381 173.999 176.300 0.133 0.000 1.048 38 R CA -1.390 54.772 56.100 0.103 0.000 1.173 38 R CB -0.202 30.135 30.300 0.062 0.000 1.070 38 R HN 0.395 nan 8.270 nan 0.000 0.498 39 P HA -0.039 nan 4.420 nan 0.000 0.264 39 P C -1.164 176.172 177.300 0.059 0.000 1.193 39 P CA 0.060 63.200 63.100 0.068 0.000 0.763 39 P CB 0.456 32.186 31.700 0.049 0.000 0.810 40 L N 3.280 124.535 121.223 0.054 0.000 2.325 40 L HA 0.522 4.862 4.340 0.000 0.000 0.281 40 L C -0.680 176.182 176.870 -0.014 0.000 1.004 40 L CA 0.057 54.899 54.840 0.003 0.000 0.823 40 L CB 1.349 43.393 42.059 -0.026 0.000 1.236 40 L HN 0.176 nan 8.230 nan 0.000 0.415 41 S N 6.094 121.745 115.700 -0.082 0.000 2.482 41 S HA 0.760 5.230 4.470 0.000 0.000 0.303 41 S C -0.575 173.875 174.600 -0.250 0.000 1.091 41 S CA -0.402 57.746 58.200 -0.088 0.000 1.057 41 S CB 1.262 64.455 63.200 -0.012 0.000 1.031 41 S HN 0.530 nan 8.310 nan 0.000 0.485 42 I N 2.197 122.550 120.570 -0.362 0.000 2.478 42 I HA 0.328 4.498 4.170 0.000 0.000 0.287 42 I C -0.588 175.509 176.117 -0.033 0.000 1.042 42 I CA -0.404 60.737 61.300 -0.266 0.000 1.067 42 I CB 2.306 40.048 38.000 -0.430 0.000 1.233 42 I HN 0.432 nan 8.210 nan 0.000 0.431 43 T N 6.893 121.441 114.554 -0.009 0.000 2.788 43 T HA 0.525 4.875 4.350 0.000 0.000 0.296 43 T C 0.023 174.779 174.700 0.094 0.000 1.009 43 T CA -0.429 61.714 62.100 0.073 0.000 0.949 43 T CB 0.606 69.541 68.868 0.112 0.000 0.946 43 T HN 0.258 nan 8.240 nan 0.000 0.453 44 L N 2.250 123.530 121.223 0.095 0.000 2.439 44 L HA 0.324 4.664 4.340 0.000 0.000 0.261 44 L C 0.860 177.792 176.870 0.102 0.000 1.153 44 L CA -0.450 54.443 54.840 0.088 0.000 0.808 44 L CB 0.197 42.299 42.059 0.072 0.000 1.126 44 L HN 0.697 nan 8.230 nan 0.000 0.460 45 D N -0.118 120.334 120.400 0.087 0.000 2.740 45 D HA -0.298 4.342 4.640 0.000 0.000 0.231 45 D C 0.280 176.630 176.300 0.084 0.000 1.194 45 D CA 0.777 54.818 54.000 0.069 0.000 0.673 45 D CB -0.553 40.268 40.800 0.036 0.000 0.995 45 D HN 0.512 nan 8.370 nan 0.000 0.411 46 Y N 0.658 120.960 120.300 0.002 0.000 2.201 46 Y HA 0.324 4.874 4.550 0.000 0.000 0.292 46 Y C 1.406 177.302 175.900 -0.007 0.000 1.119 46 Y CA 1.057 59.157 58.100 -0.001 0.000 1.127 46 Y CB 0.026 38.485 38.460 -0.002 0.000 1.019 46 Y HN 0.274 nan 8.280 nan 0.000 0.514 47 A N 1.810 124.703 122.820 0.122 0.000 2.350 47 A HA 0.196 4.516 4.320 0.000 0.000 0.293 47 A C 0.979 178.550 177.584 -0.022 0.000 1.231 47 A CA -0.529 51.517 52.037 0.015 0.000 0.883 47 A CB 0.184 19.214 19.000 0.049 0.000 1.133 47 A HN 0.370 nan 8.150 nan 0.000 0.533 48 K N 2.303 122.663 120.400 -0.066 0.000 2.148 48 K HA -0.080 4.240 4.320 0.000 0.000 0.204 48 K C 1.163 177.754 176.600 -0.016 0.000 1.050 48 K CA 1.430 57.690 56.287 -0.045 0.000 0.942 48 K CB -0.042 32.420 32.500 -0.064 0.000 0.724 48 K HN 0.699 nan 8.250 nan 0.000 0.446 49 K N 0.630 121.017 120.400 -0.022 0.000 2.487 49 K HA 0.104 4.424 4.320 0.000 0.000 0.192 49 K C 0.445 177.047 176.600 0.004 0.000 1.027 49 K CA -0.138 56.142 56.287 -0.012 0.000 1.054 49 K CB 0.290 32.774 32.500 -0.026 0.000 0.824 49 K HN 0.082 nan 8.250 nan 0.000 0.510 50 A N 0.591 123.417 122.820 0.010 0.000 2.287 50 A HA 0.103 4.423 4.320 0.000 0.000 0.273 50 A C 0.160 177.776 177.584 0.052 0.000 1.091 50 A CA -0.398 51.654 52.037 0.025 0.000 0.817 50 A CB 0.421 19.433 19.000 0.020 0.000 1.069 50 A HN 0.084 nan 8.150 nan 0.000 0.492 51 D N -0.135 120.301 120.400 0.060 0.000 2.137 51 D HA 0.247 4.887 4.640 0.000 0.000 0.202 51 D C 0.881 177.177 176.300 -0.007 0.000 0.970 51 D CA 2.051 56.083 54.000 0.053 0.000 0.837 51 D CB 0.068 40.888 40.800 0.033 0.000 0.981 51 D HN 0.719 nan 8.370 nan 0.000 0.475 52 G N -1.153 107.647 108.800 0.000 0.000 2.706 52 G HA2 0.566 4.526 3.960 0.000 0.000 0.297 52 G HA3 0.566 4.526 3.960 0.000 0.000 0.297 52 G C -1.149 173.768 174.900 0.029 0.000 1.403 52 G CA -0.525 44.577 45.100 0.004 0.000 0.954 52 G HN 0.076 nan 8.290 nan 0.000 0.500 53 S N -0.918 114.809 115.700 0.045 0.000 2.579 53 S HA 0.919 5.389 4.470 0.000 0.000 0.272 53 S C -0.678 173.967 174.600 0.074 0.000 1.141 53 S CA -0.502 57.736 58.200 0.063 0.000 0.843 53 S CB 2.077 65.326 63.200 0.082 0.000 1.122 53 S HN 2.201 nan 8.310 nan 0.000 0.468 54 A N 0.894 123.753 122.820 0.065 0.000 2.465 54 A HA 0.682 5.002 4.320 0.000 0.000 0.292 54 A C -1.612 175.964 177.584 -0.012 0.000 1.041 54 A CA -0.552 51.509 52.037 0.040 0.000 0.718 54 A CB 1.244 20.258 19.000 0.023 0.000 1.266 54 A HN 1.080 nan 8.150 nan 0.000 0.403 55 L N 3.538 124.722 121.223 -0.065 0.000 2.262 55 L HA 0.680 5.020 4.340 0.000 0.000 0.288 55 L C -0.982 175.797 176.870 -0.152 0.000 1.035 55 L CA -0.176 54.544 54.840 -0.200 0.000 0.820 55 L CB 1.287 43.038 42.059 -0.514 0.000 1.204 55 L HN 0.438 nan 8.230 nan 0.000 0.424 56 V N 5.548 125.385 119.914 -0.129 0.000 2.417 56 V HA 0.446 4.566 4.120 0.000 0.000 0.291 56 V C -0.157 175.876 176.094 -0.103 0.000 1.024 56 V CA -0.740 61.488 62.300 -0.120 0.000 0.861 56 V CB 1.576 33.340 31.823 -0.098 0.000 0.985 56 V HN 0.631 nan 8.190 nan 0.000 0.436 57 K N 4.738 125.081 120.400 -0.096 0.000 2.404 57 K HA 0.499 4.819 4.320 0.000 0.000 0.257 57 K C -1.133 175.443 176.600 -0.040 0.000 1.026 57 K CA -0.650 55.600 56.287 -0.061 0.000 0.951 57 K CB 1.557 34.028 32.500 -0.048 0.000 1.203 57 K HN 0.422 nan 8.250 nan 0.000 0.446 58 L N 3.552 124.761 121.223 -0.023 0.000 2.283 58 L HA 0.395 4.735 4.340 0.000 0.000 0.281 58 L C 0.675 177.557 176.870 0.020 0.000 1.033 58 L CA 0.852 55.702 54.840 0.016 0.000 0.848 58 L CB 0.236 42.319 42.059 0.040 0.000 1.226 58 L HN 0.870 nan 8.230 nan 0.000 0.429 59 G N 3.717 112.536 108.800 0.031 0.000 2.591 59 G HA2 -0.440 3.520 3.960 0.000 0.000 0.298 59 G HA3 -0.440 3.520 3.960 0.000 0.000 0.298 59 G C 0.715 175.624 174.900 0.015 0.000 1.195 59 G CA 0.753 45.868 45.100 0.025 0.000 0.989 59 G HN 1.125 nan 8.290 nan 0.000 0.551 60 T N -1.620 112.944 114.554 0.017 0.000 3.107 60 T HA 0.406 4.756 4.350 0.000 0.000 0.249 60 T C 1.071 175.779 174.700 0.013 0.000 1.096 60 T CA 1.399 63.513 62.100 0.023 0.000 1.012 60 T CB -0.078 68.815 68.868 0.042 0.000 0.977 60 T HN 0.795 nan 8.240 nan 0.000 0.527 61 T N 3.331 117.877 114.554 -0.014 0.000 2.901 61 T HA 0.482 4.832 4.350 0.000 0.000 0.301 61 T C -0.256 174.419 174.700 -0.043 0.000 1.012 61 T CA 0.015 62.085 62.100 -0.049 0.000 1.135 61 T CB 0.546 69.353 68.868 -0.101 0.000 0.936 61 T HN 0.299 nan 8.240 nan 0.000 0.539 62 M N 3.159 122.733 119.600 -0.042 0.000 2.259 62 M HA 0.497 4.977 4.480 0.000 0.000 0.304 62 M C -1.320 174.951 176.300 -0.048 0.000 1.019 62 M CA -0.858 54.413 55.300 -0.050 0.000 0.922 62 M CB 2.291 34.865 32.600 -0.044 0.000 1.600 62 M HN 0.288 nan 8.290 nan 0.000 0.433 63 V N 4.019 123.900 119.914 -0.055 0.000 2.638 63 V HA 0.530 4.650 4.120 0.000 0.000 0.306 63 V C -1.200 174.871 176.094 -0.038 0.000 1.052 63 V CA -0.793 61.489 62.300 -0.029 0.000 0.885 63 V CB 2.332 34.140 31.823 -0.026 0.000 0.999 63 V HN 0.700 nan 8.190 nan 0.000 0.424 64 L N 4.597 125.822 121.223 0.003 0.000 2.319 64 L HA 0.923 5.263 4.340 0.000 0.000 0.281 64 L C 0.081 176.979 176.870 0.046 0.000 1.005 64 L CA -0.087 54.748 54.840 -0.008 0.000 0.828 64 L CB 1.138 43.183 42.059 -0.023 0.000 1.227 64 L HN 0.800 nan 8.230 nan 0.000 0.415 65 A N 3.406 126.248 122.820 0.036 0.000 2.337 65 A HA 0.936 5.256 4.320 0.000 0.000 0.329 65 A C -0.150 177.460 177.584 0.044 0.000 1.146 65 A CA 0.021 52.092 52.037 0.056 0.000 0.800 65 A CB 1.277 20.311 19.000 0.057 0.000 1.220 65 A HN 0.919 nan 8.150 nan 0.000 0.472 66 G N 0.487 109.312 108.800 0.042 0.000 2.701 66 G HA2 0.591 4.552 3.960 0.000 0.000 0.300 66 G HA3 0.591 4.552 3.960 0.000 0.000 0.300 66 G C -0.455 174.479 174.900 0.056 0.000 1.410 66 G CA 0.069 45.190 45.100 0.033 0.000 1.014 66 G HN 1.121 nan 8.290 nan 0.000 0.509 67 T N -1.194 113.393 114.554 0.055 0.000 2.929 67 T HA 0.784 5.134 4.350 0.000 0.000 0.284 67 T C -0.458 174.297 174.700 0.092 0.000 1.014 67 T CA -0.806 61.341 62.100 0.079 0.000 1.051 67 T CB 2.307 71.197 68.868 0.037 0.000 1.028 67 T HN 0.421 nan 8.240 nan 0.000 0.485 68 K N 1.286 121.784 120.400 0.163 0.000 2.581 68 K HA 0.584 4.905 4.320 0.000 0.000 0.249 68 K C -1.758 175.020 176.600 0.297 0.000 0.966 68 K CA -0.637 55.756 56.287 0.177 0.000 0.811 68 K CB 1.163 33.731 32.500 0.113 0.000 1.223 68 K HN 0.447 nan 8.250 nan 0.000 0.438 69 L N 2.574 123.935 121.223 0.230 0.000 2.325 69 L HA 0.561 4.901 4.340 0.000 0.000 0.279 69 L C -0.242 176.910 176.870 0.471 0.000 1.054 69 L CA 0.042 55.053 54.840 0.285 0.000 0.804 69 L CB 1.353 43.392 42.059 -0.035 0.000 1.200 69 L HN 0.656 nan 8.230 nan 0.000 0.436 70 E N 2.309 122.858 120.200 0.581 0.000 2.383 70 E HA 0.486 4.836 4.350 0.000 0.000 0.275 70 E C -1.308 175.484 176.600 0.319 0.000 0.918 70 E CA -0.697 55.978 56.400 0.459 0.000 0.764 70 E CB 2.615 32.584 29.700 0.449 0.000 1.252 70 E HN 0.351 nan 8.360 nan 0.000 0.449 71 I N 2.386 122.993 120.570 0.062 0.000 2.315 71 I HA 0.273 4.443 4.170 0.000 0.000 0.291 71 I C -0.365 175.695 176.117 -0.094 0.000 1.006 71 I CA -0.090 61.095 61.300 -0.193 0.000 1.265 71 I CB 0.690 38.462 38.000 -0.380 0.000 1.387 71 I HN 0.235 nan 8.210 nan 0.000 0.475 72 D N 4.619 124.950 120.400 -0.115 0.000 2.547 72 D HA 0.338 4.978 4.640 0.000 0.000 0.231 72 D C -0.110 176.105 176.300 -0.142 0.000 1.099 72 D CA -0.570 53.368 54.000 -0.103 0.000 0.901 72 D CB 1.811 42.548 40.800 -0.104 0.000 1.478 72 D HN 0.393 nan 8.370 nan 0.000 0.471 73 K N 1.565 121.888 120.400 -0.127 0.000 2.412 73 K HA 0.349 4.669 4.320 0.000 0.000 0.281 73 K C -2.264 174.221 176.600 -0.191 0.000 1.027 73 K CA -0.984 55.226 56.287 -0.128 0.000 0.989 73 K CB -0.678 31.767 32.500 -0.091 0.000 0.935 73 K HN 0.255 nan 8.250 nan 0.000 0.475 74 P HA 0.124 nan 4.420 nan 0.000 0.274 74 P C -0.668 176.510 177.300 -0.202 0.000 1.256 74 P CA -0.493 62.474 63.100 -0.221 0.000 0.795 74 P CB 0.149 31.792 31.700 -0.095 0.000 1.038 75 Y N -0.945 119.341 120.300 -0.024 0.000 2.811 75 Y HA 0.062 4.612 4.550 0.000 0.000 0.334 75 Y C 2.414 178.305 175.900 -0.015 0.000 1.247 75 Y CA 1.190 59.279 58.100 -0.019 0.000 1.526 75 Y CB -0.890 37.557 38.460 -0.022 0.000 1.284 75 Y HN 0.546 nan 8.280 nan 0.000 0.586 76 E N 1.912 122.205 120.200 0.156 0.000 2.160 76 E HA -0.205 4.145 4.350 0.000 0.000 0.195 76 E C 1.764 178.411 176.600 0.079 0.000 0.991 76 E CA 1.705 58.155 56.400 0.084 0.000 0.810 76 E CB -1.306 28.432 29.700 0.064 0.000 0.742 76 E HN 0.880 nan 8.360 nan 0.000 0.466 77 D N 0.414 120.875 120.400 0.102 0.000 2.084 77 D HA -0.057 4.583 4.640 0.000 0.000 0.196 77 D C 1.889 178.225 176.300 0.060 0.000 0.985 77 D CA 1.883 55.916 54.000 0.055 0.000 0.826 77 D CB -0.562 40.241 40.800 0.006 0.000 0.978 77 D HN 0.710 nan 8.370 nan 0.000 0.456 78 T N -2.058 112.562 114.554 0.110 0.000 3.332 78 T HA 0.522 4.872 4.350 0.000 0.000 0.385 78 T C -2.523 172.225 174.700 0.081 0.000 1.695 78 T CA -1.213 60.941 62.100 0.090 0.000 1.397 78 T CB 1.513 70.443 68.868 0.104 0.000 1.100 78 T HN 0.016 nan 8.240 nan 0.000 0.669 79 P HA 0.147 nan 4.420 nan 0.000 0.241 79 P C 0.539 177.844 177.300 0.009 0.000 1.191 79 P CA 0.290 63.404 63.100 0.023 0.000 0.771 79 P CB 0.154 31.863 31.700 0.015 0.000 0.929 80 N N -0.049 118.661 118.700 0.016 0.000 2.467 80 N HA 0.167 4.907 4.740 0.000 0.000 0.278 80 N C -0.399 175.118 175.510 0.013 0.000 1.306 80 N CA 0.100 53.156 53.050 0.009 0.000 0.905 80 N CB 0.383 38.874 38.487 0.008 0.000 1.236 80 N HN 0.226 nan 8.380 nan 0.000 0.509 81 Q N -0.879 118.931 119.800 0.018 0.000 2.345 81 Q HA 0.483 4.823 4.340 0.000 0.000 0.275 81 Q C -0.092 175.918 176.000 0.017 0.000 1.063 81 Q CA -0.940 54.878 55.803 0.025 0.000 0.819 81 Q CB 2.358 31.122 28.738 0.044 0.000 1.356 81 Q HN 0.201 nan 8.270 nan 0.000 0.418 82 G N 1.604 110.419 108.800 0.025 0.000 2.606 82 G HA2 0.231 4.191 3.960 0.000 0.000 0.252 82 G HA3 0.231 4.191 3.960 0.000 0.000 0.252 82 G C -0.327 174.581 174.900 0.015 0.000 1.206 82 G CA -0.331 44.786 45.100 0.028 0.000 0.861 82 G HN 0.501 nan 8.290 nan 0.000 0.561 83 N N -0.582 118.104 118.700 -0.023 0.000 2.405 83 N HA 0.406 5.146 4.740 0.000 0.000 0.299 83 N C -1.220 174.242 175.510 -0.080 0.000 1.075 83 N CA -0.560 52.474 53.050 -0.026 0.000 0.884 83 N CB 2.466 40.884 38.487 -0.114 0.000 1.194 83 N HN 0.321 nan 8.380 nan 0.000 0.491 84 L N 2.140 123.327 121.223 -0.060 0.000 2.319 84 L HA 0.587 4.927 4.340 0.000 0.000 0.281 84 L C -1.190 175.604 176.870 -0.127 0.000 1.005 84 L CA -0.354 54.430 54.840 -0.094 0.000 0.828 84 L CB 0.701 42.734 42.059 -0.043 0.000 1.227 84 L HN 0.480 nan 8.230 nan 0.000 0.415 85 I N 6.036 126.471 120.570 -0.225 0.000 2.382 85 I HA 0.425 4.595 4.170 0.000 0.000 0.286 85 I C -0.350 175.758 176.117 -0.016 0.000 1.002 85 I CA -0.696 60.491 61.300 -0.187 0.000 1.135 85 I CB 1.706 39.407 38.000 -0.498 0.000 1.288 85 I HN 0.324 nan 8.210 nan 0.000 0.448 86 V N 5.064 124.999 119.914 0.035 0.000 3.109 86 V HA 0.518 4.638 4.120 0.000 0.000 0.317 86 V C -0.266 175.903 176.094 0.125 0.000 1.074 86 V CA -0.752 61.597 62.300 0.081 0.000 1.033 86 V CB 1.839 33.693 31.823 0.053 0.000 1.111 86 V HN 0.821 nan 8.190 nan 0.000 0.458 87 N N -0.063 118.719 118.700 0.135 0.000 2.777 87 N HA 0.439 5.179 4.740 0.000 0.000 0.260 87 N C -1.758 173.828 175.510 0.126 0.000 1.113 87 N CA -0.247 52.893 53.050 0.149 0.000 0.996 87 N CB 1.588 40.209 38.487 0.223 0.000 1.584 87 N HN 0.436 nan 8.380 nan 0.000 0.573 88 V N 2.395 122.352 119.914 0.071 0.000 2.448 88 V HA 0.493 4.613 4.120 0.000 0.000 0.295 88 V C -0.403 175.653 176.094 -0.063 0.000 1.025 88 V CA -0.576 61.738 62.300 0.023 0.000 0.859 88 V CB 1.682 33.520 31.823 0.025 0.000 0.988 88 V HN 0.562 nan 8.190 nan 0.000 0.431 89 E N 4.512 124.579 120.200 -0.222 0.000 2.141 89 E HA 0.374 4.724 4.350 0.000 0.000 0.259 89 E C -0.942 175.440 176.600 -0.365 0.000 0.883 89 E CA -0.549 55.622 56.400 -0.381 0.000 0.744 89 E CB 2.045 31.282 29.700 -0.772 0.000 1.150 89 E HN 0.566 nan 8.360 nan 0.000 0.420 90 L N 5.185 126.274 121.223 -0.222 0.000 2.462 90 L HA 0.149 4.489 4.340 0.000 0.000 0.283 90 L C 0.248 176.809 176.870 -0.515 0.000 1.166 90 L CA -0.008 54.677 54.840 -0.258 0.000 0.964 90 L CB -0.126 41.902 42.059 -0.050 0.000 1.294 90 L HN 0.372 nan 8.230 nan 0.000 0.449 91 L N 5.670 126.631 121.223 -0.436 0.000 2.483 91 L HA 0.084 4.424 4.340 0.000 0.000 0.276 91 L C -1.189 175.351 176.870 -0.550 0.000 1.213 91 L CA -1.309 53.297 54.840 -0.389 0.000 0.843 91 L CB 0.437 42.374 42.059 -0.202 0.000 1.107 91 L HN 0.372 nan 8.230 nan 0.000 0.487 92 P HA 0.034 nan 4.420 nan 0.000 0.253 92 P C 0.943 178.215 177.300 -0.046 0.000 1.260 92 P CA 0.256 63.233 63.100 -0.206 0.000 0.800 92 P CB 0.237 31.923 31.700 -0.024 0.000 1.162 93 L N -1.147 120.037 121.223 -0.065 0.000 2.492 93 L HA 0.116 4.456 4.340 0.000 0.000 0.223 93 L C 2.415 179.318 176.870 0.055 0.000 1.132 93 L CA 0.881 55.726 54.840 0.008 0.000 0.850 93 L CB -1.154 40.911 42.059 0.010 0.000 0.966 93 L HN -0.054 nan 8.230 nan 0.000 0.454 94 A N -1.154 121.693 122.820 0.045 0.000 1.872 94 A HA -0.087 4.233 4.320 0.000 0.000 0.214 94 A C 0.598 178.415 177.584 0.389 0.000 1.187 94 A CA 1.172 53.323 52.037 0.191 0.000 0.614 94 A CB -0.207 18.909 19.000 0.193 0.000 0.826 94 A HN 0.273 nan 8.150 nan 0.000 0.442 95 Y N -2.361 118.119 120.300 0.301 0.000 2.524 95 Y HA 0.498 5.048 4.550 0.000 0.000 0.347 95 Y C 0.904 176.915 175.900 0.186 0.000 1.005 95 Y CA -0.541 57.715 58.100 0.261 0.000 1.025 95 Y CB 0.944 39.529 38.460 0.209 0.000 1.275 95 Y HN 0.200 nan 8.280 nan 0.000 0.460 96 E N 2.204 122.135 120.200 -0.449 0.000 2.396 96 E HA 0.015 4.365 4.350 0.000 0.000 0.200 96 E C 0.734 177.013 176.600 -0.536 0.000 1.023 96 E CA 1.731 57.862 56.400 -0.449 0.000 0.857 96 E CB -0.864 28.622 29.700 -0.357 0.000 0.775 96 E HN 0.887 nan 8.360 nan 0.000 0.525 97 T N -0.833 113.204 114.554 -0.861 0.000 3.444 97 T HA 0.608 4.958 4.350 0.000 0.000 0.265 97 T C -0.545 173.968 174.700 -0.312 0.000 1.537 97 T CA -0.578 61.228 62.100 -0.490 0.000 1.530 97 T CB -0.547 68.034 68.868 -0.479 0.000 0.958 97 T HN 0.193 nan 8.240 nan 0.000 0.684 98 F N 0.575 120.458 119.950 -0.111 0.000 2.588 98 F HA 0.678 5.205 4.527 0.000 0.000 0.314 98 F C 0.366 176.152 175.800 -0.024 0.000 1.069 98 F CA -0.651 57.335 58.000 -0.023 0.000 0.931 98 F CB 1.918 40.932 39.000 0.022 0.000 1.260 98 F HN 0.327 nan 8.300 nan 0.000 0.465 99 E N 2.410 122.841 120.200 0.385 0.000 2.277 99 E HA 0.753 5.103 4.350 0.000 0.000 0.266 99 E C -3.009 173.679 176.600 0.146 0.000 0.901 99 E CA -1.909 54.603 56.400 0.187 0.000 0.782 99 E CB 1.699 31.468 29.700 0.115 0.000 1.228 99 E HN 0.324 nan 8.360 nan 0.000 0.424 100 P HA 0.786 nan 4.420 nan 0.000 0.289 100 P C 0.060 177.374 177.300 0.023 0.000 1.293 100 P CA -0.058 63.056 63.100 0.023 0.000 0.897 100 P CB 1.684 33.393 31.700 0.014 0.000 1.166 101 G N 0.912 109.716 108.800 0.007 0.000 3.363 101 G HA2 0.036 3.997 3.960 0.000 0.000 0.685 101 G HA3 0.036 3.997 3.960 0.000 0.000 0.685 101 G C -2.840 172.066 174.900 0.011 0.000 1.199 101 G CA -1.065 44.042 45.100 0.012 0.000 0.946 101 G HN 0.556 nan 8.290 nan 0.000 0.558 102 P HA 0.033 nan 4.420 nan 0.000 0.268 102 P C -1.237 176.071 177.300 0.013 0.000 1.140 102 P CA -0.002 63.102 63.100 0.006 0.000 0.751 102 P CB -0.151 31.561 31.700 0.021 0.000 0.740 103 P HA -0.134 nan 4.420 nan 0.000 0.292 103 P C -0.492 176.833 177.300 0.042 0.000 1.777 103 P CA 1.025 64.136 63.100 0.018 0.000 1.489 103 P CB 0.197 31.909 31.700 0.020 0.000 0.626 104 D N -3.107 117.326 120.400 0.055 0.000 2.722 104 D HA 0.114 4.754 4.640 0.000 0.000 0.231 104 D C 0.610 176.945 176.300 0.058 0.000 1.218 104 D CA -0.615 53.420 54.000 0.058 0.000 0.753 104 D CB 0.778 41.622 40.800 0.074 0.000 1.471 104 D HN 0.512 nan 8.370 nan 0.000 0.455 105 E N 1.163 121.389 120.200 0.043 0.000 3.395 105 E HA -0.440 3.910 4.350 0.000 0.000 0.197 105 E C 1.092 177.720 176.600 0.046 0.000 1.055 105 E CA 3.137 59.559 56.400 0.037 0.000 1.919 105 E CB -0.534 29.184 29.700 0.029 0.000 1.792 105 E HN 0.602 nan 8.360 nan 0.000 0.325 106 N N -0.097 118.642 118.700 0.066 0.000 2.080 106 N HA -0.128 4.612 4.740 0.000 0.000 0.189 106 N C 1.787 177.351 175.510 0.089 0.000 1.036 106 N CA 1.322 54.423 53.050 0.084 0.000 0.846 106 N CB -0.485 38.074 38.487 0.120 0.000 1.015 106 N HN 0.404 nan 8.380 nan 0.000 0.423 107 A N 2.276 125.155 122.820 0.099 0.000 1.841 107 A HA -0.137 4.184 4.320 0.000 0.000 0.216 107 A C 2.361 179.973 177.584 0.047 0.000 1.199 107 A CA 1.232 53.310 52.037 0.069 0.000 0.621 107 A CB -1.045 17.986 19.000 0.051 0.000 0.835 107 A HN 0.183 nan 8.150 nan 0.000 0.445 108 I N -0.517 120.079 120.570 0.043 0.000 2.145 108 I HA -0.343 3.827 4.170 0.000 0.000 0.244 108 I C 2.669 178.805 176.117 0.030 0.000 1.075 108 I CA 2.045 63.366 61.300 0.036 0.000 1.332 108 I CB -0.378 37.642 38.000 0.033 0.000 1.033 108 I HN 0.560 nan 8.210 nan 0.000 0.410 109 E N 1.028 121.246 120.200 0.030 0.000 2.085 109 E HA -0.243 4.107 4.350 0.000 0.000 0.194 109 E C 2.374 178.986 176.600 0.020 0.000 0.994 109 E CA 1.368 57.780 56.400 0.021 0.000 0.801 109 E CB -0.061 29.651 29.700 0.020 0.000 0.743 109 E HN 0.470 nan 8.360 nan 0.000 0.453 110 L N 0.322 121.563 121.223 0.030 0.000 2.017 110 L HA -0.209 4.131 4.340 0.000 0.000 0.208 110 L C 2.693 179.578 176.870 0.025 0.000 1.073 110 L CA 1.298 56.154 54.840 0.026 0.000 0.745 110 L CB -0.469 41.610 42.059 0.034 0.000 0.894 110 L HN 0.176 nan 8.230 nan 0.000 0.432 111 A N 0.123 122.962 122.820 0.032 0.000 1.883 111 A HA -0.228 4.092 4.320 0.000 0.000 0.217 111 A C 2.362 179.962 177.584 0.027 0.000 1.186 111 A CA 1.740 53.799 52.037 0.037 0.000 0.624 111 A CB -0.526 18.502 19.000 0.046 0.000 0.822 111 A HN 0.350 nan 8.150 nan 0.000 0.444 112 R N -0.813 119.698 120.500 0.019 0.000 2.092 112 R HA -0.045 4.295 4.340 0.000 0.000 0.231 112 R C 1.994 178.296 176.300 0.002 0.000 1.119 112 R CA 1.283 57.388 56.100 0.009 0.000 0.970 112 R CB -0.529 29.774 30.300 0.004 0.000 0.864 112 R HN 0.397 nan 8.270 nan 0.000 0.440 113 V N 0.465 120.380 119.914 0.001 0.000 2.358 113 V HA -0.192 3.928 4.120 0.000 0.000 0.246 113 V C 2.302 178.397 176.094 0.001 0.000 1.047 113 V CA 1.480 63.776 62.300 -0.007 0.000 1.035 113 V CB -0.200 31.615 31.823 -0.014 0.000 0.658 113 V HN 0.111 nan 8.190 nan 0.000 0.452 114 V N 0.333 120.255 119.914 0.013 0.000 2.358 114 V HA -0.276 3.844 4.120 0.000 0.000 0.246 114 V C 2.418 178.525 176.094 0.023 0.000 1.047 114 V CA 2.318 64.631 62.300 0.022 0.000 1.035 114 V CB -0.646 31.196 31.823 0.031 0.000 0.658 114 V HN 0.699 nan 8.190 nan 0.000 0.452 115 D N 0.186 120.597 120.400 0.019 0.000 2.106 115 D HA -0.253 4.387 4.640 0.000 0.000 0.191 115 D C 2.330 178.636 176.300 0.009 0.000 0.997 115 D CA 1.753 55.761 54.000 0.013 0.000 0.834 115 D CB -0.029 40.776 40.800 0.008 0.000 0.956 115 D HN 0.357 nan 8.370 nan 0.000 0.448 116 R N -0.067 120.435 120.500 0.004 0.000 2.120 116 R HA -0.072 4.268 4.340 0.000 0.000 0.234 116 R C 2.477 178.782 176.300 0.008 0.000 1.123 116 R CA 1.375 57.475 56.100 -0.000 0.000 0.975 116 R CB -0.074 30.221 30.300 -0.009 0.000 0.866 116 R HN 0.249 nan 8.270 nan 0.000 0.446 117 S N -0.188 115.520 115.700 0.013 0.000 2.528 117 S HA 0.069 4.539 4.470 0.000 0.000 0.219 117 S C 1.812 176.443 174.600 0.052 0.000 0.985 117 S CA 0.249 58.465 58.200 0.026 0.000 0.914 117 S CB 0.029 63.240 63.200 0.019 0.000 0.776 117 S HN 0.178 nan 8.310 nan 0.000 0.526 118 L N 0.518 121.767 121.223 0.043 0.000 2.168 118 L HA 0.262 4.602 4.340 0.000 0.000 0.203 118 L C 2.979 179.867 176.870 0.030 0.000 1.078 118 L CA 0.700 55.567 54.840 0.045 0.000 0.780 118 L CB -0.303 41.775 42.059 0.032 0.000 0.939 118 L HN 0.252 nan 8.230 nan 0.000 0.451 119 R N 0.343 120.854 120.500 0.019 0.000 2.062 119 R HA -0.123 4.217 4.340 0.000 0.000 0.226 119 R C 1.633 177.944 176.300 0.017 0.000 1.125 119 R CA 1.590 57.696 56.100 0.009 0.000 0.966 119 R CB 0.035 30.335 30.300 0.001 0.000 0.861 119 R HN 0.246 nan 8.270 nan 0.000 0.433 120 D N -0.121 120.293 120.400 0.024 0.000 2.269 120 D HA -0.086 4.554 4.640 0.000 0.000 0.208 120 D C 1.724 178.057 176.300 0.055 0.000 0.963 120 D CA 1.356 55.373 54.000 0.029 0.000 0.864 120 D CB 0.132 40.942 40.800 0.018 0.000 0.936 120 D HN 0.315 nan 8.370 nan 0.000 0.505 121 S N 0.161 115.910 115.700 0.082 0.000 2.528 121 S HA -0.025 4.446 4.470 0.000 0.000 0.219 121 S C 0.942 175.646 174.600 0.173 0.000 0.985 121 S CA -0.082 58.214 58.200 0.160 0.000 0.914 121 S CB -0.028 63.304 63.200 0.219 0.000 0.776 121 S HN 0.064 nan 8.310 nan 0.000 0.526 122 K N 0.217 120.655 120.400 0.062 0.000 3.088 122 K HA -0.238 4.082 4.320 0.000 0.000 0.273 122 K C 1.193 177.694 176.600 -0.165 0.000 1.111 122 K CA 0.604 56.877 56.287 -0.023 0.000 0.803 122 K CB -2.314 30.182 32.500 -0.006 0.000 1.226 122 K HN 0.605 nan 8.250 nan 0.000 0.485 123 A N 0.504 123.260 122.820 -0.106 0.000 1.940 123 A HA -0.101 4.219 4.320 0.000 0.000 0.219 123 A C 1.076 178.519 177.584 -0.235 0.000 1.176 123 A CA 1.272 53.167 52.037 -0.238 0.000 0.631 123 A CB 0.012 19.055 19.000 0.073 0.000 0.814 123 A HN 0.326 nan 8.150 nan 0.000 0.446 124 L N 0.193 121.334 121.223 -0.136 0.000 2.287 124 L HA 0.481 4.822 4.340 0.000 0.000 0.287 124 L C -1.134 175.669 176.870 -0.112 0.000 1.022 124 L CA -0.715 54.043 54.840 -0.136 0.000 0.814 124 L CB 1.400 43.401 42.059 -0.097 0.000 1.217 124 L HN 0.084 nan 8.230 nan 0.000 0.420 125 D N 4.406 124.734 120.400 -0.121 0.000 2.374 125 D HA 0.152 4.792 4.640 0.000 0.000 0.240 125 D C 1.045 177.316 176.300 -0.050 0.000 1.229 125 D CA 0.162 54.112 54.000 -0.083 0.000 0.895 125 D CB 0.756 41.505 40.800 -0.085 0.000 1.046 125 D HN 0.650 nan 8.370 nan 0.000 0.498 126 L N 2.449 123.654 121.223 -0.029 0.000 2.291 126 L HA -0.098 4.242 4.340 0.000 0.000 0.214 126 L C 2.407 179.281 176.870 0.007 0.000 1.120 126 L CA 1.101 55.937 54.840 -0.007 0.000 0.799 126 L CB -0.398 41.662 42.059 0.002 0.000 0.925 126 L HN 0.451 nan 8.230 nan 0.000 0.446 127 T N -3.503 111.051 114.554 0.000 0.000 2.995 127 T HA -0.134 4.216 4.350 0.000 0.000 0.269 127 T C 1.457 176.163 174.700 0.010 0.000 1.091 127 T CA 0.642 62.746 62.100 0.006 0.000 1.128 127 T CB -0.155 68.714 68.868 0.002 0.000 0.891 127 T HN 0.214 nan 8.240 nan 0.000 0.492 128 K N 0.702 121.104 120.400 0.004 0.000 2.596 128 K HA 0.378 4.698 4.320 0.000 0.000 0.211 128 K C 0.322 176.946 176.600 0.040 0.000 1.046 128 K CA -0.062 56.230 56.287 0.009 0.000 1.202 128 K CB 0.022 32.510 32.500 -0.020 0.000 0.925 128 K HN 0.391 nan 8.250 nan 0.000 0.486 129 L N 0.531 121.797 121.223 0.072 0.000 3.184 129 L HA 0.168 4.508 4.340 0.000 0.000 0.283 129 L C -0.303 176.670 176.870 0.173 0.000 1.218 129 L CA -0.236 54.707 54.840 0.172 0.000 1.028 129 L CB 1.317 43.466 42.059 0.150 0.000 1.400 129 L HN -0.152 nan 8.230 nan 0.000 0.591 130 V N 0.949 120.911 119.914 0.080 0.000 2.488 130 V HA 0.182 4.302 4.120 0.000 0.000 0.277 130 V C 1.104 177.198 176.094 -0.001 0.000 1.046 130 V CA 0.074 62.384 62.300 0.017 0.000 0.986 130 V CB 1.502 33.327 31.823 0.003 0.000 0.989 130 V HN 0.187 nan 8.190 nan 0.000 0.475 131 I N 2.194 122.714 120.570 -0.082 0.000 3.284 131 I HA 0.199 4.369 4.170 0.000 0.000 0.231 131 I C 0.965 177.038 176.117 -0.072 0.000 1.041 131 I CA 0.129 61.368 61.300 -0.102 0.000 1.478 131 I CB 0.038 37.894 38.000 -0.239 0.000 1.340 131 I HN 0.551 nan 8.210 nan 0.000 0.449 132 E N 2.750 122.894 120.200 -0.093 0.000 2.194 132 E HA 0.241 4.591 4.350 0.000 0.000 0.284 132 E C -2.445 174.121 176.600 -0.056 0.000 1.035 132 E CA -2.473 53.888 56.400 -0.066 0.000 0.836 132 E CB 0.812 30.469 29.700 -0.072 0.000 1.070 132 E HN -0.037 nan 8.360 nan 0.000 0.401 133 P HA 0.107 nan 4.420 nan 0.000 0.267 133 P C 0.596 177.878 177.300 -0.031 0.000 1.205 133 P CA 0.873 63.956 63.100 -0.028 0.000 0.765 133 P CB 0.957 32.646 31.700 -0.017 0.000 0.828 134 G N 1.648 110.430 108.800 -0.030 0.000 2.382 134 G HA2 -0.432 3.528 3.960 0.000 0.000 0.259 134 G HA3 -0.432 3.528 3.960 0.000 0.000 0.259 134 G C 1.260 176.136 174.900 -0.041 0.000 1.009 134 G CA 1.112 46.194 45.100 -0.029 0.000 0.625 134 G HN 0.787 nan 8.290 nan 0.000 0.541 135 K N -0.572 119.797 120.400 -0.051 0.000 2.190 135 K HA 0.699 5.019 4.320 0.000 0.000 0.202 135 K C 1.344 177.893 176.600 -0.086 0.000 1.045 135 K CA 2.077 58.328 56.287 -0.061 0.000 0.976 135 K CB -0.062 32.405 32.500 -0.055 0.000 0.849 135 K HN 2.077 nan 8.250 nan 0.000 0.468 136 S N -0.481 115.155 115.700 -0.106 0.000 2.572 136 S HA 0.601 5.071 4.470 0.000 0.000 0.274 136 S C -0.539 173.952 174.600 -0.183 0.000 1.150 136 S CA -0.120 57.987 58.200 -0.154 0.000 0.944 136 S CB 0.824 63.917 63.200 -0.179 0.000 1.071 136 S HN 1.083 nan 8.310 nan 0.000 0.479 137 V N -0.695 119.101 119.914 -0.196 0.000 3.141 137 V HA 0.809 4.929 4.120 0.000 0.000 0.312 137 V C -1.184 174.795 176.094 -0.192 0.000 1.157 137 V CA -1.537 60.660 62.300 -0.171 0.000 1.041 137 V CB 0.869 32.644 31.823 -0.080 0.000 1.071 137 V HN 0.975 nan 8.190 nan 0.000 0.441 138 W N 0.328 121.601 121.300 -0.044 0.000 2.287 138 W HA 0.614 5.274 4.660 0.000 0.000 0.313 138 W C 0.326 176.801 176.519 -0.073 0.000 1.267 138 W CA 0.026 57.350 57.345 -0.035 0.000 1.201 138 W CB 1.466 30.911 29.460 -0.025 0.000 1.196 138 W HN 0.610 nan 8.180 nan 0.000 0.536 139 T N 3.315 117.999 114.554 0.218 0.000 2.758 139 T HA 0.314 4.664 4.350 0.000 0.000 0.285 139 T C -0.498 174.201 174.700 -0.001 0.000 0.981 139 T CA -0.590 61.498 62.100 -0.019 0.000 0.965 139 T CB 0.762 69.533 68.868 -0.162 0.000 0.927 139 T HN 0.052 nan 8.240 nan 0.000 0.448 140 V N 4.726 124.581 119.914 -0.099 0.000 2.320 140 V HA 0.257 4.377 4.120 0.000 0.000 0.265 140 V C -0.597 175.430 176.094 -0.111 0.000 1.048 140 V CA -1.002 61.271 62.300 -0.046 0.000 0.865 140 V CB 0.040 31.837 31.823 -0.042 0.000 1.043 140 V HN 0.843 nan 8.190 nan 0.000 0.474 141 W N 5.654 126.987 121.300 0.055 0.000 2.437 141 W HA 0.511 5.171 4.660 0.000 0.000 0.312 141 W C -0.171 176.372 176.519 0.041 0.000 1.242 141 W CA -0.470 56.908 57.345 0.054 0.000 1.340 141 W CB 0.809 30.303 29.460 0.057 0.000 1.327 141 W HN 0.353 nan 8.180 nan 0.000 0.476 142 L N 5.556 126.917 121.223 0.230 0.000 2.272 142 L HA 0.425 4.765 4.340 0.000 0.000 0.289 142 L C -0.646 176.346 176.870 0.203 0.000 1.032 142 L CA -0.241 54.700 54.840 0.169 0.000 0.810 142 L CB 0.580 42.700 42.059 0.102 0.000 1.205 142 L HN 0.294 nan 8.230 nan 0.000 0.422 143 D N 5.125 125.634 120.400 0.182 0.000 2.440 143 D HA 0.318 4.958 4.640 0.000 0.000 0.239 143 D C -0.966 175.467 176.300 0.223 0.000 1.084 143 D CA -0.131 53.999 54.000 0.217 0.000 0.843 143 D CB 2.371 43.272 40.800 0.169 0.000 1.097 143 D HN 0.229 nan 8.370 nan 0.000 0.531 144 V N 3.512 123.589 119.914 0.272 0.000 2.370 144 V HA 0.240 4.360 4.120 0.000 0.000 0.283 144 V C -0.872 175.425 176.094 0.339 0.000 1.023 144 V CA -0.613 61.826 62.300 0.232 0.000 0.857 144 V CB 0.846 32.744 31.823 0.125 0.000 0.985 144 V HN 0.376 nan 8.190 nan 0.000 0.443 145 Y N 3.380 123.681 120.300 0.002 0.000 2.328 145 Y HA 0.512 5.062 4.550 0.000 0.000 0.336 145 Y C 0.117 175.998 175.900 -0.031 0.000 0.960 145 Y CA -1.033 57.059 58.100 -0.013 0.000 1.134 145 Y CB 2.074 40.530 38.460 -0.007 0.000 1.166 145 Y HN 0.388 nan 8.280 nan 0.000 0.464 146 V N 6.352 126.265 119.914 -0.001 0.000 2.408 146 V HA 0.123 4.243 4.120 0.000 0.000 0.267 146 V C 0.760 176.842 176.094 -0.020 0.000 1.047 146 V CA 0.001 62.287 62.300 -0.024 0.000 0.937 146 V CB 0.716 32.507 31.823 -0.054 0.000 0.999 146 V HN 0.808 nan 8.190 nan 0.000 0.472 147 L N 2.140 123.368 121.223 0.007 0.000 2.470 147 L HA 0.446 4.786 4.340 0.000 0.000 0.219 147 L C 0.217 177.109 176.870 0.038 0.000 1.071 147 L CA 0.510 55.362 54.840 0.020 0.000 0.850 147 L CB 0.331 42.402 42.059 0.020 0.000 1.040 147 L HN 0.546 nan 8.230 nan 0.000 0.475 148 D N -0.972 119.456 120.400 0.047 0.000 2.763 148 D HA 0.180 4.820 4.640 0.000 0.000 0.235 148 D C -1.599 174.769 176.300 0.114 0.000 1.334 148 D CA -0.432 53.623 54.000 0.091 0.000 0.950 148 D CB 1.370 42.201 40.800 0.053 0.000 1.433 148 D HN -0.097 nan 8.370 nan 0.000 0.580 149 Y N 2.160 122.515 120.300 0.092 0.000 2.556 149 Y HA 0.454 5.004 4.550 0.000 0.000 0.352 149 Y C 1.293 177.210 175.900 0.029 0.000 1.006 149 Y CA 0.019 58.163 58.100 0.074 0.000 1.277 149 Y CB 1.066 39.608 38.460 0.136 0.000 1.136 149 Y HN 0.553 nan 8.280 nan 0.000 0.523 150 G N 2.831 111.636 108.800 0.009 0.000 3.159 150 G HA2 0.427 4.387 3.960 0.000 0.000 0.232 150 G HA3 0.427 4.387 3.960 0.000 0.000 0.232 150 G C 0.390 175.296 174.900 0.011 0.000 1.116 150 G CA 0.200 45.326 45.100 0.043 0.000 0.767 150 G HN 1.123 nan 8.290 nan 0.000 0.547 151 G N 0.235 108.978 108.800 -0.094 0.000 2.663 151 G HA2 0.169 4.129 3.960 0.000 0.000 0.686 151 G HA3 0.169 4.129 3.960 0.000 0.000 0.686 151 G C -0.049 174.752 174.900 -0.165 0.000 1.246 151 G CA 0.070 45.131 45.100 -0.065 0.000 0.795 151 G HN 1.250 nan 8.290 nan 0.000 0.627 152 N N -1.235 117.400 118.700 -0.109 0.000 2.688 152 N HA -0.169 4.571 4.740 0.000 0.000 0.258 152 N C 1.377 176.810 175.510 -0.129 0.000 1.016 152 N CA 1.649 54.648 53.050 -0.085 0.000 0.747 152 N CB -0.835 37.621 38.487 -0.051 0.000 0.895 152 N HN 1.443 nan 8.380 nan 0.000 0.543 153 V N 0.422 120.203 119.914 -0.223 0.000 2.427 153 V HA -0.200 3.920 4.120 0.000 0.000 0.248 153 V C 2.329 178.368 176.094 -0.090 0.000 1.051 153 V CA 1.603 63.765 62.300 -0.230 0.000 1.048 153 V CB -0.497 31.120 31.823 -0.344 0.000 0.666 153 V HN 0.585 nan 8.190 nan 0.000 0.456 154 L N 0.805 122.000 121.223 -0.047 0.000 2.013 154 L HA -0.229 4.111 4.340 0.000 0.000 0.212 154 L C 2.036 178.913 176.870 0.012 0.000 1.073 154 L CA 2.239 57.074 54.840 -0.008 0.000 0.753 154 L CB -0.939 41.120 42.059 0.000 0.000 0.890 154 L HN 0.318 nan 8.230 nan 0.000 0.432 155 D N -0.260 120.160 120.400 0.034 0.000 2.117 155 D HA -0.107 4.533 4.640 0.000 0.000 0.198 155 D C 2.199 178.526 176.300 0.045 0.000 0.982 155 D CA 1.492 55.538 54.000 0.076 0.000 0.828 155 D CB -0.299 40.603 40.800 0.171 0.000 0.967 155 D HN 0.504 nan 8.370 nan 0.000 0.464 156 A N 0.040 122.871 122.820 0.018 0.000 2.015 156 A HA -0.141 4.179 4.320 0.000 0.000 0.219 156 A C 2.391 179.967 177.584 -0.014 0.000 1.163 156 A CA 0.965 52.996 52.037 -0.010 0.000 0.646 156 A CB -0.722 18.257 19.000 -0.036 0.000 0.806 156 A HN 0.331 nan 8.150 nan 0.000 0.448 157 C N -1.496 117.800 119.300 -0.007 0.000 2.476 157 C HA -0.043 4.417 4.460 0.000 0.000 0.278 157 C C 2.975 177.978 174.990 0.020 0.000 1.274 157 C CA 1.350 60.373 59.018 0.008 0.000 1.713 157 C CB -1.364 26.383 27.740 0.011 0.000 2.039 157 C HN 0.627 nan 8.230 nan 0.000 0.484 158 T N 2.127 116.695 114.554 0.024 0.000 2.624 158 T HA -0.216 4.134 4.350 0.000 0.000 0.268 158 T C 1.679 176.397 174.700 0.029 0.000 1.041 158 T CA 1.690 63.810 62.100 0.034 0.000 1.159 158 T CB -0.469 68.424 68.868 0.041 0.000 0.863 158 T HN 0.454 nan 8.240 nan 0.000 0.434 159 L N 0.675 121.903 121.223 0.009 0.000 1.976 159 L HA -0.117 4.223 4.340 0.000 0.000 0.209 159 L C 3.147 180.011 176.870 -0.010 0.000 1.071 159 L CA 1.474 56.305 54.840 -0.014 0.000 0.746 159 L CB -0.900 41.130 42.059 -0.049 0.000 0.890 159 L HN 0.260 nan 8.230 nan 0.000 0.432 160 A N -0.498 122.316 122.820 -0.011 0.000 1.948 160 A HA -0.219 4.101 4.320 0.000 0.000 0.220 160 A C 2.500 180.101 177.584 0.028 0.000 1.177 160 A CA 2.267 54.303 52.037 -0.002 0.000 0.636 160 A CB -0.603 18.395 19.000 -0.003 0.000 0.815 160 A HN 0.429 nan 8.150 nan 0.000 0.449 161 S N -0.608 115.116 115.700 0.040 0.000 2.338 161 S HA -0.117 4.353 4.470 0.000 0.000 0.218 161 S C 1.930 176.576 174.600 0.077 0.000 1.032 161 S CA 1.326 59.560 58.200 0.057 0.000 0.999 161 S CB -0.636 62.597 63.200 0.056 0.000 0.905 161 S HN 0.337 nan 8.310 nan 0.000 0.439 162 V N 2.315 122.283 119.914 0.090 0.000 2.282 162 V HA -0.285 3.835 4.120 0.000 0.000 0.249 162 V C 2.638 178.853 176.094 0.201 0.000 1.057 162 V CA 1.917 64.310 62.300 0.155 0.000 1.032 162 V CB -1.242 30.655 31.823 0.125 0.000 0.645 162 V HN 0.551 nan 8.190 nan 0.000 0.447 163 A N -0.284 122.598 122.820 0.103 0.000 1.902 163 A HA -0.113 4.207 4.320 0.000 0.000 0.217 163 A C 2.435 180.084 177.584 0.109 0.000 1.181 163 A CA 2.131 54.221 52.037 0.089 0.000 0.623 163 A CB -0.821 18.192 19.000 0.022 0.000 0.818 163 A HN 0.599 nan 8.150 nan 0.000 0.443 164 A N -0.267 122.601 122.820 0.080 0.000 1.902 164 A HA -0.060 4.260 4.320 0.000 0.000 0.217 164 A C 2.178 179.794 177.584 0.053 0.000 1.181 164 A CA 1.556 53.631 52.037 0.062 0.000 0.623 164 A CB -0.624 18.408 19.000 0.053 0.000 0.818 164 A HN 0.477 nan 8.150 nan 0.000 0.443 165 L N -2.463 118.796 121.223 0.060 0.000 2.046 165 L HA -0.191 4.149 4.340 0.000 0.000 0.208 165 L C 2.520 179.351 176.870 -0.065 0.000 1.077 165 L CA 1.373 56.205 54.840 -0.013 0.000 0.747 165 L CB -0.607 41.437 42.059 -0.027 0.000 0.896 165 L HN 0.446 nan 8.230 nan 0.000 0.432 166 Y N -0.417 119.867 120.300 -0.026 0.000 2.352 166 Y HA -0.198 4.352 4.550 0.000 0.000 0.292 166 Y C 2.497 178.376 175.900 -0.034 0.000 1.136 166 Y CA 1.368 59.452 58.100 -0.028 0.000 1.227 166 Y CB -0.278 38.177 38.460 -0.009 0.000 0.991 166 Y HN 0.267 nan 8.280 nan 0.000 0.545 167 N N -0.278 118.481 118.700 0.097 0.000 2.467 167 N HA -0.060 4.680 4.740 0.000 0.000 0.184 167 N C -0.252 175.241 175.510 -0.027 0.000 1.106 167 N CA 0.292 53.366 53.050 0.040 0.000 0.892 167 N CB 0.148 38.665 38.487 0.050 0.000 0.969 167 N HN 0.119 nan 8.380 nan 0.000 0.454 168 T N 1.622 116.135 114.554 -0.069 0.000 2.870 168 T HA 0.114 4.464 4.350 0.000 0.000 0.300 168 T C -0.028 174.549 174.700 -0.205 0.000 0.989 168 T CA 0.246 62.268 62.100 -0.130 0.000 1.139 168 T CB 1.099 69.879 68.868 -0.148 0.000 0.920 168 T HN -0.013 nan 8.240 nan 0.000 0.537 169 K N 2.629 122.866 120.400 -0.272 0.000 2.213 169 K HA 0.498 4.818 4.320 0.000 0.000 0.270 169 K C -0.529 175.658 176.600 -0.688 0.000 1.002 169 K CA -0.463 55.566 56.287 -0.430 0.000 0.868 169 K CB 1.180 33.410 32.500 -0.449 0.000 1.093 169 K HN 0.334 nan 8.250 nan 0.000 0.454 170 V N 4.163 123.713 119.914 -0.608 0.000 2.686 170 V HA 0.321 4.441 4.120 0.000 0.000 0.295 170 V C -0.266 175.460 176.094 -0.614 0.000 1.057 170 V CA -0.586 61.325 62.300 -0.648 0.000 1.012 170 V CB 0.414 31.957 31.823 -0.467 0.000 1.006 170 V HN 0.577 nan 8.190 nan 0.000 0.477 171 Y N 0.687 120.918 120.300 -0.115 0.000 2.631 171 Y HA 0.632 5.182 4.550 0.000 0.000 0.328 171 Y C 0.747 176.733 175.900 0.143 0.000 1.118 171 Y CA -0.867 57.258 58.100 0.041 0.000 1.206 171 Y CB 0.887 39.394 38.460 0.079 0.000 1.337 171 Y HN 0.599 nan 8.280 nan 0.000 0.515 172 K N 0.262 120.855 120.400 0.322 0.000 2.382 172 K HA 0.516 4.837 4.320 0.000 0.000 0.275 172 K C -0.790 175.942 176.600 0.220 0.000 1.009 172 K CA -0.386 56.029 56.287 0.213 0.000 0.970 172 K CB -0.259 32.327 32.500 0.143 0.000 0.934 172 K HN 0.533 nan 8.250 nan 0.000 0.479 173 V N 0.844 120.857 119.914 0.165 0.000 2.250 173 V HA 0.505 4.625 4.120 0.000 0.000 0.268 173 V C 0.524 176.645 176.094 0.045 0.000 1.043 173 V CA -0.673 61.692 62.300 0.109 0.000 0.814 173 V CB 0.061 31.936 31.823 0.087 0.000 1.072 173 V HN 0.952 nan 8.190 nan 0.000 0.451 174 E N 2.237 122.459 120.200 0.036 0.000 2.220 174 E HA 0.517 4.867 4.350 0.000 0.000 0.272 174 E C 0.370 176.967 176.600 -0.004 0.000 1.099 174 E CA 0.570 56.980 56.400 0.016 0.000 0.907 174 E CB 0.379 30.088 29.700 0.016 0.000 1.022 174 E HN 1.085 nan 8.360 nan 0.000 0.428 181 S N 0.264 115.945 115.700 -0.031 0.000 2.548 181 S HA 0.853 5.323 4.470 0.000 0.000 0.286 181 S C -0.474 174.126 174.600 0.000 0.000 1.098 181 S CA -0.171 58.018 58.200 -0.018 0.000 0.930 181 S CB 1.588 64.782 63.200 -0.011 0.000 1.070 181 S HN 1.621 nan 8.310 nan 0.000 0.480 182 V N 2.613 122.540 119.914 0.020 0.000 2.686 182 V HA 0.516 4.636 4.120 0.000 0.000 0.295 182 V C 0.339 176.457 176.094 0.040 0.000 1.057 182 V CA -1.009 61.339 62.300 0.079 0.000 1.012 182 V CB 1.457 33.364 31.823 0.141 0.000 1.006 182 V HN 0.902 nan 8.190 nan 0.000 0.477 183 N N 2.681 121.416 118.700 0.059 0.000 2.569 183 N HA 0.263 5.003 4.740 0.000 0.000 0.254 183 N C 0.043 175.485 175.510 -0.113 0.000 1.004 183 N CA -0.561 52.484 53.050 -0.008 0.000 0.904 183 N CB 1.085 39.590 38.487 0.030 0.000 1.165 183 N HN 0.644 nan 8.380 nan 0.000 0.513 184 K N 2.038 122.256 120.400 -0.304 0.000 2.627 184 K HA 0.053 4.373 4.320 0.000 0.000 0.212 184 K C 0.250 176.534 176.600 -0.527 0.000 1.041 184 K CA 0.048 55.849 56.287 -0.810 0.000 1.205 184 K CB -0.010 32.074 32.500 -0.693 0.000 0.936 184 K HN 0.585 nan 8.250 nan 0.000 0.489 185 N N -1.597 117.009 118.700 -0.156 0.000 2.036 185 N HA -0.041 4.699 4.740 0.000 0.000 0.228 185 N C -0.313 175.256 175.510 0.098 0.000 1.368 185 N CA -0.056 53.001 53.050 0.011 0.000 0.846 185 N CB 0.139 38.617 38.487 -0.015 0.000 1.145 185 N HN 0.036 nan 8.380 nan 0.000 0.502 186 E N 1.103 121.381 120.200 0.129 0.000 2.028 186 E HA 0.513 4.863 4.350 0.000 0.000 0.266 186 E C -0.595 176.141 176.600 0.226 0.000 0.962 186 E CA -0.765 55.718 56.400 0.139 0.000 0.784 186 E CB 0.662 30.419 29.700 0.095 0.000 1.114 186 E HN 0.199 nan 8.360 nan 0.000 0.414 187 V N 3.728 123.747 119.914 0.176 0.000 2.439 187 V HA 0.011 4.131 4.120 0.000 0.000 0.271 187 V C 1.554 177.651 176.094 0.004 0.000 1.040 187 V CA -0.050 62.286 62.300 0.059 0.000 1.002 187 V CB 1.037 32.848 31.823 -0.020 0.000 1.000 187 V HN 0.729 nan 8.190 nan 0.000 0.477 188 V N 4.435 124.334 119.914 -0.025 0.000 2.535 188 V HA 0.328 4.448 4.120 0.000 0.000 0.246 188 V C 1.246 177.309 176.094 -0.051 0.000 1.045 188 V CA 1.940 64.234 62.300 -0.010 0.000 1.058 188 V CB 0.119 31.964 31.823 0.036 0.000 0.689 188 V HN 1.072 nan 8.190 nan 0.000 0.461 189 G N -1.063 107.668 108.800 -0.114 0.000 2.435 189 G HA2 0.312 4.272 3.960 0.000 0.000 0.228 189 G HA3 0.312 4.272 3.960 0.000 0.000 0.228 189 G C -1.469 173.328 174.900 -0.172 0.000 1.198 189 G CA -0.639 44.392 45.100 -0.115 0.000 0.948 189 G HN 0.031 nan 8.290 nan 0.000 0.487 190 K N -0.673 119.632 120.400 -0.158 0.000 2.346 190 K HA 0.650 4.970 4.320 0.000 0.000 0.238 190 K C -1.025 175.443 176.600 -0.220 0.000 1.039 190 K CA -0.947 55.227 56.287 -0.190 0.000 0.861 190 K CB 2.218 34.630 32.500 -0.147 0.000 1.278 190 K HN 0.214 nan 8.250 nan 0.000 0.460 191 L N 3.022 124.091 121.223 -0.256 0.000 2.456 191 L HA 0.100 4.440 4.340 0.000 0.000 0.272 191 L C -1.890 174.834 176.870 -0.243 0.000 1.189 191 L CA -1.391 53.290 54.840 -0.264 0.000 0.846 191 L CB -0.189 41.705 42.059 -0.277 0.000 1.111 191 L HN 0.400 nan 8.230 nan 0.000 0.475 192 P HA 0.100 nan 4.420 nan 0.000 0.249 192 P C -0.867 176.311 177.300 -0.203 0.000 1.737 192 P CA 0.066 63.069 63.100 -0.162 0.000 1.128 192 P CB -0.254 31.381 31.700 -0.107 0.000 1.942 193 L N 2.953 124.013 121.223 -0.271 0.000 2.272 193 L HA 0.297 4.637 4.340 0.000 0.000 0.289 193 L C 1.657 178.383 176.870 -0.240 0.000 1.032 193 L CA -0.564 54.080 54.840 -0.326 0.000 0.810 193 L CB 0.867 42.541 42.059 -0.641 0.000 1.205 193 L HN 0.055 nan 8.230 nan 0.000 0.422 194 N N 2.278 120.777 118.700 -0.335 0.000 2.171 194 N HA -0.051 4.690 4.740 0.000 0.000 0.184 194 N C -0.673 174.672 175.510 -0.275 0.000 1.021 194 N CA 1.168 53.964 53.050 -0.423 0.000 0.854 194 N CB 0.237 38.260 38.487 -0.773 0.000 0.994 194 N HN 0.560 nan 8.380 nan 0.000 0.426 195 Y N -2.833 117.549 120.300 0.137 0.000 2.732 195 Y HA 0.492 5.042 4.550 0.000 0.000 0.342 195 Y C -3.011 173.034 175.900 0.241 0.000 1.203 195 Y CA -2.543 55.669 58.100 0.186 0.000 1.092 195 Y CB 0.031 38.550 38.460 0.098 0.000 1.345 195 Y HN -0.196 nan 8.280 nan 0.000 0.458 196 P HA 0.431 nan 4.420 nan 0.000 0.274 196 P C -0.978 176.476 177.300 0.256 0.000 1.246 196 P CA -0.269 62.988 63.100 0.261 0.000 0.795 196 P CB 2.219 33.906 31.700 -0.023 0.000 1.006 197 V N 0.974 121.000 119.914 0.186 0.000 2.760 197 V HA 0.372 4.492 4.120 0.000 0.000 0.309 197 V C 0.030 176.184 176.094 0.100 0.000 1.077 197 V CA -0.741 61.650 62.300 0.152 0.000 0.910 197 V CB 2.341 34.267 31.823 0.172 0.000 1.008 197 V HN 0.492 nan 8.190 nan 0.000 0.424 198 V N 1.382 121.358 119.914 0.103 0.000 2.680 198 V HA 0.805 4.925 4.120 0.000 0.000 0.309 198 V C -0.268 175.905 176.094 0.133 0.000 1.052 198 V CA -0.382 61.971 62.300 0.089 0.000 0.908 198 V CB 1.931 33.785 31.823 0.052 0.000 1.001 198 V HN 0.775 nan 8.190 nan 0.000 0.431 199 T N 5.273 119.894 114.554 0.112 0.000 2.779 199 T HA 0.732 5.082 4.350 0.000 0.000 0.280 199 T C -0.606 174.211 174.700 0.194 0.000 0.987 199 T CA 0.031 62.210 62.100 0.132 0.000 0.966 199 T CB 1.047 69.960 68.868 0.075 0.000 0.933 199 T HN 0.577 nan 8.240 nan 0.000 0.442 200 I N 2.682 123.417 120.570 0.275 0.000 2.362 200 I HA 0.328 4.498 4.170 0.000 0.000 0.289 200 I C 0.228 176.514 176.117 0.283 0.000 0.994 200 I CA -0.043 61.462 61.300 0.340 0.000 1.158 200 I CB 1.830 40.067 38.000 0.395 0.000 1.315 200 I HN 0.489 nan 8.210 nan 0.000 0.451 201 S N 5.026 120.843 115.700 0.194 0.000 2.442 201 S HA 0.624 5.094 4.470 0.000 0.000 0.297 201 S C -0.398 174.252 174.600 0.084 0.000 1.131 201 S CA -0.593 57.673 58.200 0.110 0.000 1.092 201 S CB 1.240 64.468 63.200 0.047 0.000 0.998 201 S HN 0.281 nan 8.310 nan 0.000 0.478 202 V N 3.045 123.030 119.914 0.118 0.000 2.378 202 V HA 0.674 4.794 4.120 0.000 0.000 0.288 202 V C 0.154 176.283 176.094 0.059 0.000 1.016 202 V CA -0.804 61.548 62.300 0.088 0.000 0.840 202 V CB 1.218 33.136 31.823 0.157 0.000 0.994 202 V HN 0.944 nan 8.190 nan 0.000 0.431 203 A N 4.342 127.176 122.820 0.024 0.000 2.290 203 A HA 0.719 5.039 4.320 0.000 0.000 0.310 203 A C -0.089 177.524 177.584 0.047 0.000 1.202 203 A CA -0.663 51.395 52.037 0.035 0.000 0.837 203 A CB 0.754 19.774 19.000 0.034 0.000 1.139 203 A HN 0.874 nan 8.150 nan 0.000 0.509 204 K N 2.500 122.936 120.400 0.059 0.000 2.267 204 K HA 0.482 4.803 4.320 0.000 0.000 0.282 204 K C -1.361 175.300 176.600 0.102 0.000 1.078 204 K CA -0.037 56.292 56.287 0.071 0.000 0.903 204 K CB 0.629 33.161 32.500 0.053 0.000 1.111 204 K HN 0.310 nan 8.250 nan 0.000 0.475 205 V N 5.147 125.161 119.914 0.166 0.000 2.384 205 V HA 0.221 4.341 4.120 0.000 0.000 0.287 205 V C 0.493 176.741 176.094 0.257 0.000 1.020 205 V CA -0.408 62.031 62.300 0.232 0.000 0.850 205 V CB 0.711 32.770 31.823 0.394 0.000 0.987 205 V HN 1.144 nan 8.190 nan 0.000 0.436 206 D N 3.566 124.063 120.400 0.162 0.000 4.072 206 D HA -0.318 4.322 4.640 0.000 0.000 0.146 206 D C 1.503 177.818 176.300 0.026 0.000 0.777 206 D CA 2.473 56.541 54.000 0.114 0.000 1.099 206 D CB -0.298 40.624 40.800 0.202 0.000 0.497 206 D HN 0.796 nan 8.370 nan 0.000 0.483 207 K N -0.652 119.685 120.400 -0.104 0.000 2.374 207 K HA 0.175 4.495 4.320 0.000 0.000 0.202 207 K C 0.047 176.442 176.600 -0.342 0.000 1.040 207 K CA -0.212 55.911 56.287 -0.272 0.000 1.085 207 K CB 0.260 32.520 32.500 -0.400 0.000 0.873 207 K HN 0.390 nan 8.250 nan 0.000 0.539 208 Y N 1.378 121.716 120.300 0.064 0.000 2.403 208 Y HA 0.432 4.982 4.550 0.000 0.000 0.323 208 Y C 0.096 175.980 175.900 -0.028 0.000 1.226 208 Y CA -1.168 56.940 58.100 0.013 0.000 1.235 208 Y CB 1.162 39.631 38.460 0.015 0.000 1.248 208 Y HN -0.168 nan 8.280 nan 0.000 0.489 209 L N 2.366 123.639 121.223 0.083 0.000 2.329 209 L HA 0.705 5.045 4.340 0.000 0.000 0.279 209 L C -1.111 175.709 176.870 -0.083 0.000 1.014 209 L CA -1.000 53.847 54.840 0.011 0.000 0.814 209 L CB 1.679 43.747 42.059 0.016 0.000 1.257 209 L HN 0.330 nan 8.230 nan 0.000 0.424 210 V N 3.496 123.349 119.914 -0.102 0.000 2.525 210 V HA 0.330 4.450 4.120 0.000 0.000 0.299 210 V C -0.128 175.889 176.094 -0.128 0.000 1.034 210 V CA -0.655 61.531 62.300 -0.190 0.000 0.863 210 V CB 2.449 34.101 31.823 -0.286 0.000 0.999 210 V HN 0.403 nan 8.190 nan 0.000 0.423 211 V N 3.879 123.699 119.914 -0.155 0.000 2.583 211 V HA 0.317 4.437 4.120 0.000 0.000 0.287 211 V C 0.411 176.306 176.094 -0.332 0.000 1.051 211 V CA 0.016 62.203 62.300 -0.188 0.000 1.010 211 V CB 1.100 32.827 31.823 -0.162 0.000 0.988 211 V HN 1.141 nan 8.190 nan 0.000 0.478 212 D N 4.060 124.228 120.400 -0.387 0.000 3.278 212 D HA -0.119 4.521 4.640 0.000 0.000 0.233 212 D C -2.340 173.828 176.300 -0.219 0.000 1.149 212 D CA -0.063 53.677 54.000 -0.433 0.000 0.957 212 D CB 0.010 40.233 40.800 -0.961 0.000 0.913 212 D HN 0.410 nan 8.370 nan 0.000 0.409 213 P HA 0.158 nan 4.420 nan 0.000 0.276 213 P C 0.009 177.295 177.300 -0.024 0.000 1.230 213 P CA -0.217 62.858 63.100 -0.041 0.000 0.776 213 P CB 0.875 32.574 31.700 -0.002 0.000 0.888 214 D N 2.691 123.093 120.400 0.004 0.000 2.425 214 D HA -0.001 4.639 4.640 0.000 0.000 0.274 214 D C 1.262 177.583 176.300 0.036 0.000 1.242 214 D CA -0.455 53.553 54.000 0.015 0.000 1.060 214 D CB -0.302 40.511 40.800 0.022 0.000 1.112 214 D HN 0.072 nan 8.370 nan 0.000 0.561 215 L N -0.053 121.198 121.223 0.046 0.000 2.017 215 L HA -0.109 4.231 4.340 0.000 0.000 0.208 215 L C 1.620 178.508 176.870 0.029 0.000 1.073 215 L CA 1.906 56.776 54.840 0.051 0.000 0.745 215 L CB -1.006 41.090 42.059 0.062 0.000 0.894 215 L HN 0.373 nan 8.230 nan 0.000 0.432 216 D N -0.468 119.953 120.400 0.034 0.000 2.084 216 D HA -0.211 4.429 4.640 0.000 0.000 0.194 216 D C 2.020 178.339 176.300 0.032 0.000 0.990 216 D CA 1.580 55.596 54.000 0.026 0.000 0.826 216 D CB 0.062 40.873 40.800 0.019 0.000 0.971 216 D HN 0.494 nan 8.370 nan 0.000 0.453 217 E N 0.689 120.924 120.200 0.058 0.000 2.118 217 E HA -0.161 4.189 4.350 0.000 0.000 0.195 217 E C 2.074 178.720 176.600 0.077 0.000 0.992 217 E CA 0.736 57.195 56.400 0.100 0.000 0.804 217 E CB 0.041 29.830 29.700 0.149 0.000 0.741 217 E HN 0.368 nan 8.360 nan 0.000 0.458 218 E N 0.249 120.480 120.200 0.052 0.000 2.077 218 E HA -0.150 4.200 4.350 0.000 0.000 0.193 218 E C 2.205 178.820 176.600 0.025 0.000 0.989 218 E CA 1.396 57.821 56.400 0.041 0.000 0.800 218 E CB -0.039 29.690 29.700 0.049 0.000 0.746 218 E HN 0.224 nan 8.360 nan 0.000 0.452 219 S N 0.877 116.584 115.700 0.011 0.000 2.507 219 S HA -0.096 4.374 4.470 0.000 0.000 0.235 219 S C 1.954 176.559 174.600 0.008 0.000 0.988 219 S CA 0.857 59.055 58.200 -0.002 0.000 0.944 219 S CB -0.529 62.666 63.200 -0.009 0.000 0.762 219 S HN 0.429 nan 8.310 nan 0.000 0.526 220 I N -1.293 119.289 120.570 0.021 0.000 4.139 220 I HA 0.395 4.565 4.170 0.000 0.000 0.335 220 I C 0.726 176.871 176.117 0.046 0.000 1.327 220 I CA -0.829 60.485 61.300 0.023 0.000 1.112 220 I CB -0.005 37.999 38.000 0.007 0.000 1.058 220 I HN 0.232 nan 8.210 nan 0.000 0.396 221 M N 0.708 120.342 119.600 0.058 0.000 2.240 221 M HA 0.262 4.742 4.480 0.000 0.000 0.333 221 M C -0.019 176.309 176.300 0.048 0.000 1.110 221 M CA 0.365 55.708 55.300 0.071 0.000 1.173 221 M CB 0.782 33.424 32.600 0.070 0.000 1.458 221 M HN -0.094 nan 8.290 nan 0.000 0.458 222 D N 2.073 122.503 120.400 0.051 0.000 2.091 222 D HA 0.235 4.875 4.640 0.000 0.000 0.199 222 D C 0.372 176.687 176.300 0.025 0.000 0.980 222 D CA 1.720 55.740 54.000 0.034 0.000 0.831 222 D CB 0.073 40.893 40.800 0.034 0.000 0.987 222 D HN 0.754 nan 8.370 nan 0.000 0.460 223 A N -0.770 122.067 122.820 0.029 0.000 2.601 223 A HA 0.563 4.883 4.320 0.000 0.000 0.291 223 A C -1.353 176.245 177.584 0.023 0.000 1.075 223 A CA -0.867 51.181 52.037 0.019 0.000 0.671 223 A CB 1.510 20.517 19.000 0.011 0.000 1.277 223 A HN 0.054 nan 8.150 nan 0.000 0.417 224 K N 0.467 120.873 120.400 0.010 0.000 2.395 224 K HA 0.877 5.197 4.320 0.000 0.000 0.247 224 K C -1.521 175.065 176.600 -0.022 0.000 0.973 224 K CA -0.632 55.661 56.287 0.009 0.000 0.828 224 K CB 2.293 34.799 32.500 0.011 0.000 1.272 224 K HN 0.800 nan 8.250 nan 0.000 0.439 225 I N 1.363 121.916 120.570 -0.028 0.000 2.533 225 I HA 0.305 4.475 4.170 0.000 0.000 0.290 225 I C -1.498 174.495 176.117 -0.207 0.000 1.056 225 I CA -0.477 60.737 61.300 -0.144 0.000 1.057 225 I CB 2.374 40.294 38.000 -0.133 0.000 1.240 225 I HN 0.819 nan 8.210 nan 0.000 0.423 226 S N 6.642 122.127 115.700 -0.359 0.000 2.482 226 S HA 0.652 5.122 4.470 0.000 0.000 0.303 226 S C -1.017 173.282 174.600 -0.503 0.000 1.091 226 S CA -0.380 57.670 58.200 -0.249 0.000 1.057 226 S CB 1.203 64.336 63.200 -0.111 0.000 1.031 226 S HN 0.381 nan 8.310 nan 0.000 0.485 227 F N 1.126 121.059 119.950 -0.027 0.000 2.507 227 F HA 0.479 5.007 4.527 0.000 0.000 0.325 227 F C 0.606 176.261 175.800 -0.242 0.000 1.116 227 F CA -0.593 57.298 58.000 -0.182 0.000 0.930 227 F CB 1.828 40.714 39.000 -0.189 0.000 1.146 227 F HN 0.369 nan 8.300 nan 0.000 0.447 228 S N 2.591 118.180 115.700 -0.186 0.000 2.489 228 S HA 0.622 5.092 4.470 0.000 0.000 0.291 228 S C -1.343 173.070 174.600 -0.313 0.000 1.151 228 S CA -0.557 57.563 58.200 -0.132 0.000 1.082 228 S CB 0.608 63.773 63.200 -0.059 0.000 1.019 228 S HN 0.445 nan 8.310 nan 0.000 0.492 229 Y N 0.698 121.037 120.300 0.065 0.000 2.442 229 Y HA 0.407 4.957 4.550 0.000 0.000 0.344 229 Y C 0.913 176.802 175.900 -0.018 0.000 0.976 229 Y CA -0.978 57.134 58.100 0.021 0.000 1.040 229 Y CB 1.683 40.148 38.460 0.007 0.000 1.228 229 Y HN 0.658 nan 8.280 nan 0.000 0.451 230 T N -0.893 113.712 114.554 0.084 0.000 2.874 230 T HA 0.246 4.596 4.350 0.000 0.000 0.281 230 T C -2.140 172.480 174.700 -0.134 0.000 0.994 230 T CA -2.025 59.994 62.100 -0.136 0.000 1.015 230 T CB 1.487 70.122 68.868 -0.388 0.000 1.028 230 T HN 0.316 nan 8.240 nan 0.000 0.523 231 P HA -0.111 nan 4.420 nan 0.000 0.217 231 P C 1.156 178.381 177.300 -0.124 0.000 1.148 231 P CA 1.094 64.113 63.100 -0.136 0.000 0.828 231 P CB -0.060 31.565 31.700 -0.125 0.000 0.783 232 D N -1.131 119.172 120.400 -0.162 0.000 2.363 232 D HA -0.063 4.578 4.640 0.000 0.000 0.220 232 D C 0.462 176.725 176.300 -0.063 0.000 0.994 232 D CA 0.276 54.215 54.000 -0.103 0.000 0.890 232 D CB -0.408 40.330 40.800 -0.102 0.000 0.906 232 D HN -0.021 nan 8.370 nan 0.000 0.530 233 L N -0.579 120.622 121.223 -0.037 0.000 3.783 233 L HA -0.176 4.164 4.340 0.000 0.000 0.409 233 L C -0.043 176.905 176.870 0.130 0.000 1.223 233 L CA 0.265 55.123 54.840 0.030 0.000 0.888 233 L CB -2.291 39.715 42.059 -0.089 0.000 2.018 233 L HN 0.157 nan 8.230 nan 0.000 0.780 234 K N 0.436 120.897 120.400 0.102 0.000 2.201 234 K HA 0.567 4.887 4.320 0.000 0.000 0.278 234 K C 0.467 177.135 176.600 0.114 0.000 1.027 234 K CA -0.699 55.641 56.287 0.087 0.000 0.909 234 K CB 0.644 33.157 32.500 0.022 0.000 1.062 234 K HN 0.239 nan 8.250 nan 0.000 0.465 235 I N 4.142 124.751 120.570 0.067 0.000 2.618 235 I HA -0.068 4.102 4.170 0.000 0.000 0.284 235 I C 0.709 176.787 176.117 -0.065 0.000 1.146 235 I CA 0.066 61.303 61.300 -0.104 0.000 1.425 235 I CB 0.972 38.939 38.000 -0.055 0.000 1.383 235 I HN 0.422 nan 8.210 nan 0.000 0.562 236 V N 5.188 125.039 119.914 -0.105 0.000 3.337 236 V HA 0.490 4.610 4.120 0.000 0.000 0.307 236 V C 0.263 176.332 176.094 -0.041 0.000 1.505 236 V CA 0.404 62.683 62.300 -0.035 0.000 1.072 236 V CB 0.677 32.507 31.823 0.012 0.000 0.929 236 V HN 0.964 nan 8.190 nan 0.000 0.455 237 G N 0.691 109.444 108.800 -0.079 0.000 2.433 237 G HA2 0.479 4.439 3.960 0.000 0.000 0.306 237 G HA3 0.479 4.439 3.960 0.000 0.000 0.306 237 G C -1.609 173.210 174.900 -0.135 0.000 1.627 237 G CA -0.492 44.560 45.100 -0.081 0.000 0.893 237 G HN 0.086 nan 8.290 nan 0.000 0.648 238 I N 0.545 121.022 120.570 -0.155 0.000 2.582 238 I HA 0.597 4.767 4.170 0.000 0.000 0.292 238 I C -0.634 175.341 176.117 -0.236 0.000 1.066 238 I CA -0.897 60.228 61.300 -0.290 0.000 1.053 238 I CB 2.672 40.504 38.000 -0.280 0.000 1.241 238 I HN 0.446 nan 8.210 nan 0.000 0.421 239 Q N 5.497 125.125 119.800 -0.287 0.000 2.295 239 Q HA 0.295 4.635 4.340 0.000 0.000 0.259 239 Q C -1.135 174.754 176.000 -0.185 0.000 0.966 239 Q CA -0.611 55.083 55.803 -0.182 0.000 0.763 239 Q CB 1.722 30.388 28.738 -0.120 0.000 1.283 239 Q HN 0.487 nan 8.270 nan 0.000 0.445 240 K N 1.865 122.179 120.400 -0.143 0.000 2.270 240 K HA 0.556 4.876 4.320 0.000 0.000 0.276 240 K C -0.945 175.618 176.600 -0.062 0.000 1.023 240 K CA 0.064 56.291 56.287 -0.099 0.000 0.955 240 K CB 0.913 33.372 32.500 -0.069 0.000 0.975 240 K HN 0.602 nan 8.250 nan 0.000 0.471 241 S N 0.673 116.348 115.700 -0.043 0.000 2.536 241 S HA 0.733 5.203 4.470 0.000 0.000 0.271 241 S C -1.403 173.191 174.600 -0.010 0.000 1.134 241 S CA 0.195 58.381 58.200 -0.023 0.000 0.897 241 S CB 1.627 64.814 63.200 -0.020 0.000 1.094 241 S HN 1.050 nan 8.310 nan 0.000 0.473 242 G N 2.954 111.751 108.800 -0.005 0.000 2.525 242 G HA2 -0.020 3.940 3.960 0.000 0.000 0.685 242 G HA3 -0.020 3.940 3.960 0.000 0.000 0.685 242 G C 0.224 175.123 174.900 -0.001 0.000 1.285 242 G CA -0.026 45.074 45.100 0.000 0.000 0.849 242 G HN 0.652 nan 8.290 nan 0.000 0.653 243 K N 0.108 120.507 120.400 -0.001 0.000 2.077 243 K HA -0.114 4.207 4.320 0.000 0.000 0.213 243 K C 1.560 178.161 176.600 0.001 0.000 1.051 243 K CA 2.554 58.840 56.287 -0.001 0.000 0.929 243 K CB -0.740 31.759 32.500 -0.002 0.000 0.715 243 K HN 1.138 nan 8.250 nan 0.000 0.451 244 G N -0.166 108.637 108.800 0.004 0.000 2.543 244 G HA2 0.308 4.268 3.960 0.000 0.000 0.290 244 G HA3 0.308 4.268 3.960 0.000 0.000 0.290 244 G C -0.485 174.418 174.900 0.005 0.000 1.310 244 G CA -0.099 45.004 45.100 0.006 0.000 1.025 244 G HN 0.472 nan 8.290 nan 0.000 0.502 245 S N -1.758 113.946 115.700 0.007 0.000 2.786 245 S HA 0.827 5.297 4.470 0.000 0.000 0.307 245 S C -0.405 174.202 174.600 0.011 0.000 1.121 245 S CA -0.774 57.429 58.200 0.006 0.000 0.975 245 S CB 1.874 65.077 63.200 0.004 0.000 1.220 245 S HN 0.647 nan 8.310 nan 0.000 0.550 246 M N 1.801 121.407 119.600 0.011 0.000 2.365 246 M HA 0.356 4.836 4.480 0.000 0.000 0.288 246 M C -0.571 175.738 176.300 0.016 0.000 1.152 246 M CA -0.333 54.977 55.300 0.016 0.000 0.948 246 M CB 2.340 34.954 32.600 0.024 0.000 1.729 246 M HN 1.070 nan 8.290 nan 0.000 0.487 247 S N 2.882 118.590 115.700 0.014 0.000 2.624 247 S HA 0.391 4.861 4.470 0.000 0.000 0.263 247 S C 0.925 175.536 174.600 0.019 0.000 1.287 247 S CA -0.579 57.628 58.200 0.011 0.000 0.990 247 S CB 0.688 63.890 63.200 0.004 0.000 0.950 247 S HN 0.773 nan 8.310 nan 0.000 0.561 248 L N 0.868 122.101 121.223 0.016 0.000 1.994 248 L HA -0.155 4.185 4.340 0.000 0.000 0.208 248 L C 2.970 179.854 176.870 0.024 0.000 1.071 248 L CA 1.628 56.481 54.840 0.021 0.000 0.745 248 L CB -0.765 41.303 42.059 0.015 0.000 0.892 248 L HN 0.731 nan 8.230 nan 0.000 0.431 249 Q N -0.427 119.382 119.800 0.015 0.000 2.224 249 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 249 Q C 1.825 177.834 176.000 0.016 0.000 0.970 249 Q CA 1.118 56.928 55.803 0.011 0.000 0.865 249 Q CB -0.127 28.612 28.738 0.001 0.000 0.922 249 Q HN 0.413 nan 8.270 nan 0.000 0.445 250 D N 0.729 121.141 120.400 0.019 0.000 2.092 250 D HA -0.170 4.470 4.640 0.000 0.000 0.193 250 D C 1.812 178.146 176.300 0.056 0.000 0.994 250 D CA 1.128 55.145 54.000 0.029 0.000 0.828 250 D CB -0.073 40.744 40.800 0.028 0.000 0.963 250 D HN 0.267 nan 8.370 nan 0.000 0.450 251 I N 0.883 121.496 120.570 0.073 0.000 2.226 251 I HA -0.238 3.932 4.170 0.000 0.000 0.245 251 I C 2.250 178.431 176.117 0.107 0.000 1.100 251 I CA 0.883 62.260 61.300 0.129 0.000 1.374 251 I CB -0.147 37.928 38.000 0.124 0.000 1.057 251 I HN -0.065 nan 8.210 nan 0.000 0.413 252 D N 0.906 121.339 120.400 0.055 0.000 2.103 252 D HA -0.255 4.385 4.640 0.000 0.000 0.190 252 D C 2.175 178.467 176.300 -0.014 0.000 0.997 252 D CA 1.844 55.855 54.000 0.018 0.000 0.833 252 D CB -0.117 40.690 40.800 0.011 0.000 0.961 252 D HN 0.363 nan 8.370 nan 0.000 0.447 253 Q N -0.130 119.667 119.800 -0.005 0.000 2.124 253 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 253 Q C 2.267 178.249 176.000 -0.031 0.000 0.977 253 Q CA 1.467 57.258 55.803 -0.020 0.000 0.850 253 Q CB -0.181 28.553 28.738 -0.007 0.000 0.901 253 Q HN 0.327 nan 8.270 nan 0.000 0.429 254 A N 1.606 124.432 122.820 0.010 0.000 1.883 254 A HA -0.302 4.018 4.320 0.000 0.000 0.217 254 A C 2.015 179.516 177.584 -0.138 0.000 1.186 254 A CA 1.983 54.050 52.037 0.051 0.000 0.624 254 A CB -0.635 18.498 19.000 0.222 0.000 0.822 254 A HN 0.473 nan 8.150 nan 0.000 0.444 255 E N 0.395 120.371 120.200 -0.373 0.000 2.072 255 E HA -0.199 4.151 4.350 0.000 0.000 0.191 255 E C 1.642 178.018 176.600 -0.373 0.000 0.985 255 E CA 1.824 57.704 56.400 -0.867 0.000 0.801 255 E CB -0.563 28.674 29.700 -0.771 0.000 0.750 255 E HN 0.474 nan 8.360 nan 0.000 0.452 256 N N -0.077 118.503 118.700 -0.201 0.000 2.036 256 N HA -0.143 4.597 4.740 0.000 0.000 0.195 256 N C 1.685 177.120 175.510 -0.124 0.000 1.037 256 N CA 2.395 55.367 53.050 -0.130 0.000 0.855 256 N CB -0.845 37.592 38.487 -0.082 0.000 1.033 256 N HN 0.391 nan 8.380 nan 0.000 0.423 257 T N 0.502 114.997 114.554 -0.099 0.000 2.674 257 T HA -0.067 4.284 4.350 0.000 0.000 0.265 257 T C 1.954 176.617 174.700 -0.062 0.000 1.039 257 T CA 1.534 63.595 62.100 -0.064 0.000 1.150 257 T CB -0.722 68.126 68.868 -0.032 0.000 0.864 257 T HN 0.341 nan 8.240 nan 0.000 0.427 258 A N 1.694 124.479 122.820 -0.059 0.000 1.927 258 A HA -0.252 4.068 4.320 0.000 0.000 0.220 258 A C 2.326 179.870 177.584 -0.067 0.000 1.185 258 A CA 2.299 54.362 52.037 0.043 0.000 0.639 258 A CB -0.690 18.357 19.000 0.078 0.000 0.820 258 A HN 0.447 nan 8.150 nan 0.000 0.451 259 R N -0.075 120.267 120.500 -0.264 0.000 2.062 259 R HA -0.094 4.246 4.340 0.000 0.000 0.229 259 R C 2.419 178.488 176.300 -0.384 0.000 1.128 259 R CA 1.733 57.462 56.100 -0.619 0.000 0.960 259 R CB -0.286 29.726 30.300 -0.480 0.000 0.855 259 R HN 0.646 nan 8.270 nan 0.000 0.432 260 S N -1.164 114.408 115.700 -0.215 0.000 2.555 260 S HA -0.033 4.437 4.470 0.000 0.000 0.230 260 S C 1.405 175.944 174.600 -0.102 0.000 0.978 260 S CA 1.156 59.268 58.200 -0.145 0.000 0.934 260 S CB 0.155 63.295 63.200 -0.100 0.000 0.766 260 S HN 0.293 nan 8.310 nan 0.000 0.533 261 T N 2.174 116.678 114.554 -0.082 0.000 2.939 261 T HA 0.303 4.653 4.350 0.000 0.000 0.254 261 T C 2.288 176.958 174.700 -0.051 0.000 1.041 261 T CA 0.781 62.878 62.100 -0.006 0.000 1.142 261 T CB -0.687 68.246 68.868 0.109 0.000 0.874 261 T HN 0.554 nan 8.240 nan 0.000 0.452 262 A N 1.717 124.464 122.820 -0.122 0.000 1.927 262 A HA -0.151 4.169 4.320 0.000 0.000 0.220 262 A C 2.519 180.017 177.584 -0.144 0.000 1.185 262 A CA 1.951 53.898 52.037 -0.149 0.000 0.639 262 A CB -1.313 17.459 19.000 -0.380 0.000 0.820 262 A HN 0.369 nan 8.150 nan 0.000 0.451 263 V N -0.141 119.676 119.914 -0.162 0.000 2.255 263 V HA -0.336 3.784 4.120 0.000 0.000 0.247 263 V C 2.397 178.436 176.094 -0.092 0.000 1.051 263 V CA 2.537 64.764 62.300 -0.122 0.000 1.018 263 V CB -0.933 30.821 31.823 -0.115 0.000 0.641 263 V HN 0.575 nan 8.190 nan 0.000 0.445 264 K N -0.109 120.242 120.400 -0.081 0.000 2.026 264 K HA -0.165 4.155 4.320 0.000 0.000 0.208 264 K C 2.121 178.667 176.600 -0.090 0.000 1.048 264 K CA 1.565 57.812 56.287 -0.067 0.000 0.929 264 K CB -0.462 32.014 32.500 -0.040 0.000 0.713 264 K HN 0.273 nan 8.250 nan 0.000 0.439 265 L N 1.166 122.309 121.223 -0.134 0.000 2.056 265 L HA -0.110 4.230 4.340 0.000 0.000 0.207 265 L C 1.910 178.700 176.870 -0.133 0.000 1.078 265 L CA 1.380 56.097 54.840 -0.204 0.000 0.749 265 L CB -0.220 41.631 42.059 -0.347 0.000 0.901 265 L HN 0.145 nan 8.230 nan 0.000 0.433 266 L N -0.747 120.416 121.223 -0.100 0.000 2.042 266 L HA -0.248 4.092 4.340 0.000 0.000 0.210 266 L C 2.490 179.320 176.870 -0.067 0.000 1.076 266 L CA 1.555 56.351 54.840 -0.073 0.000 0.749 266 L CB -0.427 41.594 42.059 -0.063 0.000 0.893 266 L HN 0.352 nan 8.230 nan 0.000 0.432 267 E N -0.613 119.547 120.200 -0.066 0.000 2.110 267 E HA -0.259 4.091 4.350 0.000 0.000 0.193 267 E C 2.068 178.637 176.600 -0.052 0.000 0.988 267 E CA 1.071 57.436 56.400 -0.058 0.000 0.804 267 E CB -0.015 29.652 29.700 -0.055 0.000 0.745 267 E HN 0.445 nan 8.360 nan 0.000 0.458 268 E N 0.508 120.680 120.200 -0.046 0.000 2.107 268 E HA -0.160 4.190 4.350 0.000 0.000 0.191 268 E C 2.130 178.768 176.600 0.064 0.000 0.982 268 E CA 0.322 56.715 56.400 -0.012 0.000 0.809 268 E CB 0.089 29.786 29.700 -0.006 0.000 0.756 268 E HN 0.093 nan 8.360 nan 0.000 0.459 269 L N 1.655 122.888 121.223 0.016 0.000 2.046 269 L HA -0.179 4.161 4.340 0.000 0.000 0.208 269 L C 1.919 178.785 176.870 -0.008 0.000 1.077 269 L CA 1.856 56.706 54.840 0.017 0.000 0.747 269 L CB -0.206 41.819 42.059 -0.056 0.000 0.896 269 L HN -0.080 nan 8.230 nan 0.000 0.432 270 K N -0.451 119.915 120.400 -0.056 0.000 2.097 270 K HA -0.179 4.141 4.320 0.000 0.000 0.206 270 K C 2.116 178.675 176.600 -0.068 0.000 1.049 270 K CA 1.588 57.823 56.287 -0.087 0.000 0.933 270 K CB -0.139 32.312 32.500 -0.083 0.000 0.717 270 K HN 0.339 nan 8.250 nan 0.000 0.442 271 K N -0.060 120.298 120.400 -0.071 0.000 2.063 271 K HA -0.171 4.149 4.320 0.000 0.000 0.208 271 K C 1.942 178.452 176.600 -0.150 0.000 1.048 271 K CA 1.572 57.785 56.287 -0.124 0.000 0.928 271 K CB -0.180 32.214 32.500 -0.176 0.000 0.713 271 K HN 0.284 nan 8.250 nan 0.000 0.442 272 H N 0.037 119.073 119.070 -0.056 0.000 2.423 272 H HA 0.006 4.562 4.556 0.000 0.000 0.297 272 H C 1.662 176.962 175.328 -0.046 0.000 1.075 272 H CA 1.071 57.093 56.048 -0.044 0.000 1.342 272 H CB 0.151 29.886 29.762 -0.045 0.000 1.395 272 H HN 0.045 nan 8.280 nan 0.000 0.530 273 L N -1.238 120.006 121.223 0.034 0.000 2.446 273 L HA 0.208 4.548 4.340 0.000 0.000 0.219 273 L C 0.731 177.588 176.870 -0.021 0.000 1.116 273 L CA 0.378 55.206 54.840 -0.021 0.000 0.844 273 L CB 0.285 42.253 42.059 -0.151 0.000 0.970 273 L HN 0.428 nan 8.230 nan 0.000 0.457 274 G N 1.555 110.336 108.800 -0.032 0.000 2.756 274 G HA2 -0.187 3.773 3.960 0.000 0.000 0.272 274 G HA3 -0.187 3.773 3.960 0.000 0.000 0.272 274 G C 0.225 175.106 174.900 -0.031 0.000 1.128 274 G CA -0.263 44.822 45.100 -0.026 0.000 1.145 274 G HN 0.157 nan 8.290 nan 0.000 0.545 275 I N 0.000 120.542 120.570 -0.047 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 275 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494