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 1ekq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDAQSAAKCL TAVRRHSPLV HSITNNVVTN FTANGLLALG ASPVMAYAKE DATA SEQUENCE EVADMAKIAG ALVLNIGTLS KESVEAMIIA GKSANEHGVP VILDPVGAGA DATA SEQUENCE TPFRTESARD IIREVRLAAI RGNAAEIAHT VXXXXXXXXX XXXXXXGGDI DATA SEQUENCE IRLAQQAAQK LNTVIAITGE VDVIADTSHV YTLHNGHKLL TKVTGAGXLL DATA SEQUENCE TSVVGAFCAV EENPLFAAIA AISSYGVAAQ LAAQQTADKG PGSFQIELLN DATA SEQUENCE KLSTVTEQDV QEWATIERV 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 0.000 176.232 176.300 -0.114 0.000 1.140 1 M CA 0.000 55.072 55.300 -0.379 0.000 0.988 1 M CB 0.000 32.217 32.600 -0.638 0.000 1.302 2 D N 3.096 123.417 120.400 -0.132 0.000 2.636 2 D HA 0.777 5.418 4.640 0.002 0.000 0.275 2 D C 0.379 176.654 176.300 -0.041 0.000 1.130 2 D CA -0.113 53.859 54.000 -0.046 0.000 1.031 2 D CB 0.487 41.268 40.800 -0.031 0.000 1.451 2 D HN 0.592 nan 8.370 nan 0.000 0.505 3 A N -0.656 122.158 122.820 -0.009 0.000 1.972 3 A HA -0.202 4.119 4.320 0.002 0.000 0.219 3 A C 1.917 179.503 177.584 0.004 0.000 1.169 3 A CA 1.780 53.820 52.037 0.006 0.000 0.635 3 A CB -0.824 18.185 19.000 0.016 0.000 0.810 3 A HN 0.601 nan 8.150 nan 0.000 0.446 4 Q N -0.137 119.657 119.800 -0.011 0.000 2.079 4 Q HA -0.121 4.220 4.340 0.002 0.000 0.200 4 Q C 2.122 178.117 176.000 -0.009 0.000 0.974 4 Q CA 1.843 57.641 55.803 -0.008 0.000 0.840 4 Q CB -0.141 28.587 28.738 -0.017 0.000 0.898 4 Q HN 0.581 nan 8.270 nan 0.000 0.430 5 S N 0.396 116.075 115.700 -0.035 0.000 2.406 5 S HA -0.029 4.442 4.470 0.002 0.000 0.228 5 S C 1.900 176.499 174.600 -0.003 0.000 1.020 5 S CA 0.769 58.943 58.200 -0.043 0.000 0.965 5 S CB -0.121 63.006 63.200 -0.122 0.000 0.798 5 S HN 0.521 nan 8.310 nan 0.000 0.488 6 A N 1.624 124.445 122.820 0.001 0.000 1.933 6 A HA 0.128 4.450 4.320 0.002 0.000 0.218 6 A C 2.331 179.989 177.584 0.123 0.000 1.175 6 A CA 1.588 53.659 52.037 0.056 0.000 0.628 6 A CB -0.980 18.032 19.000 0.019 0.000 0.814 6 A HN 0.500 nan 8.150 nan 0.000 0.444 7 A N -0.128 122.741 122.820 0.082 0.000 1.933 7 A HA -0.159 4.162 4.320 0.002 0.000 0.218 7 A C 2.073 179.708 177.584 0.084 0.000 1.175 7 A CA 1.968 54.059 52.037 0.090 0.000 0.628 7 A CB -0.400 18.634 19.000 0.058 0.000 0.814 7 A HN 0.512 nan 8.150 nan 0.000 0.444 8 K N -0.820 119.617 120.400 0.061 0.000 2.097 8 K HA -0.115 4.206 4.320 0.002 0.000 0.206 8 K C 1.932 178.566 176.600 0.056 0.000 1.049 8 K CA 1.466 57.779 56.287 0.044 0.000 0.933 8 K CB -0.499 32.018 32.500 0.030 0.000 0.717 8 K HN 0.569 nan 8.250 nan 0.000 0.442 9 C N 0.279 119.646 119.300 0.112 0.000 2.440 9 C HA -0.035 4.426 4.460 0.002 0.000 0.278 9 C C 2.431 177.414 174.990 -0.011 0.000 1.295 9 C CA 0.156 59.248 59.018 0.124 0.000 1.738 9 C CB -0.687 27.255 27.740 0.338 0.000 1.987 9 C HN 0.471 nan 8.230 nan 0.000 0.492 10 L N 1.043 122.360 121.223 0.158 0.000 2.083 10 L HA -0.123 4.218 4.340 0.002 0.000 0.209 10 L C 2.395 179.228 176.870 -0.060 0.000 1.083 10 L CA 2.167 57.047 54.840 0.067 0.000 0.752 10 L CB -1.036 41.173 42.059 0.250 0.000 0.899 10 L HN 0.261 nan 8.230 nan 0.000 0.433 11 T N -0.274 114.266 114.554 -0.023 0.000 2.867 11 T HA -0.058 4.294 4.350 0.002 0.000 0.268 11 T C 1.903 176.543 174.700 -0.100 0.000 1.057 11 T CA 1.083 63.153 62.100 -0.050 0.000 1.136 11 T CB -0.384 68.468 68.868 -0.026 0.000 0.874 11 T HN 0.535 nan 8.240 nan 0.000 0.466 12 A N 0.975 123.738 122.820 -0.095 0.000 1.898 12 A HA -0.025 4.297 4.320 0.002 0.000 0.216 12 A C 2.548 180.066 177.584 -0.109 0.000 1.181 12 A CA 1.150 53.136 52.037 -0.085 0.000 0.620 12 A CB -0.952 18.054 19.000 0.011 0.000 0.819 12 A HN 0.347 nan 8.150 nan 0.000 0.442 13 V N -0.217 119.564 119.914 -0.221 0.000 2.295 13 V HA -0.277 3.845 4.120 0.002 0.000 0.246 13 V C 2.687 178.691 176.094 -0.149 0.000 1.049 13 V CA 2.428 64.576 62.300 -0.254 0.000 1.024 13 V CB -0.766 30.736 31.823 -0.535 0.000 0.648 13 V HN 0.517 nan 8.190 nan 0.000 0.447 14 R N -0.460 119.957 120.500 -0.138 0.000 2.081 14 R HA -0.132 4.210 4.340 0.002 0.000 0.235 14 R C 2.486 178.718 176.300 -0.113 0.000 1.131 14 R CA 1.627 57.669 56.100 -0.097 0.000 0.960 14 R CB -0.448 29.808 30.300 -0.072 0.000 0.856 14 R HN 0.423 nan 8.270 nan 0.000 0.436 15 R N -0.502 119.890 120.500 -0.180 0.000 2.070 15 R HA -0.145 4.197 4.340 0.002 0.000 0.233 15 R C 1.493 177.622 176.300 -0.286 0.000 1.137 15 R CA 2.012 57.946 56.100 -0.277 0.000 0.945 15 R CB -0.166 29.868 30.300 -0.443 0.000 0.845 15 R HN 0.435 nan 8.270 nan 0.000 0.430 16 H N -1.089 117.947 119.070 -0.057 0.000 2.535 16 H HA 0.158 4.716 4.556 0.002 0.000 0.273 16 H C 0.437 175.737 175.328 -0.048 0.000 0.983 16 H CA 0.571 56.589 56.048 -0.049 0.000 1.238 16 H CB 0.494 30.224 29.762 -0.053 0.000 1.412 16 H HN 0.142 nan 8.280 nan 0.000 0.562 17 S N 1.412 117.131 115.700 0.032 0.000 3.447 17 S HA -0.099 4.372 4.470 0.002 0.000 0.371 17 S C -2.405 172.205 174.600 0.017 0.000 0.951 17 S CA -0.354 57.850 58.200 0.006 0.000 1.269 17 S CB -0.681 62.518 63.200 -0.002 0.000 0.919 17 S HN 0.383 nan 8.310 nan 0.000 0.516 18 P HA 0.074 nan 4.420 nan 0.000 0.265 18 P C -0.006 177.296 177.300 0.005 0.000 1.187 18 P CA -0.417 62.687 63.100 0.006 0.000 0.766 18 P CB 0.498 32.193 31.700 -0.008 0.000 0.820 19 L N 4.909 126.135 121.223 0.004 0.000 2.385 19 L HA 0.117 4.458 4.340 0.002 0.000 0.281 19 L C -0.188 176.698 176.870 0.027 0.000 1.106 19 L CA 0.082 54.926 54.840 0.007 0.000 0.856 19 L CB 0.380 42.436 42.059 -0.005 0.000 1.186 19 L HN 0.116 nan 8.230 nan 0.000 0.453 20 V N 5.238 125.176 119.914 0.040 0.000 2.334 20 V HA 0.208 4.329 4.120 0.002 0.000 0.281 20 V C 0.003 176.167 176.094 0.116 0.000 1.016 20 V CA -0.693 61.646 62.300 0.064 0.000 0.832 20 V CB 0.975 32.825 31.823 0.046 0.000 0.999 20 V HN 0.660 nan 8.190 nan 0.000 0.439 21 H N 3.647 122.721 119.070 0.006 0.000 2.864 21 H HA 0.388 4.945 4.556 0.002 0.000 0.281 21 H C -0.296 175.043 175.328 0.018 0.000 1.093 21 H CA -0.305 55.750 56.048 0.011 0.000 1.453 21 H CB 0.721 30.486 29.762 0.006 0.000 1.462 21 H HN 0.629 nan 8.280 nan 0.000 0.480 22 S N 6.240 122.007 115.700 0.112 0.000 2.449 22 S HA 0.340 4.811 4.470 0.002 0.000 0.310 22 S C -0.086 174.494 174.600 -0.033 0.000 1.096 22 S CA -0.723 57.471 58.200 -0.011 0.000 1.095 22 S CB 0.855 64.073 63.200 0.029 0.000 1.007 22 S HN 0.566 nan 8.310 nan 0.000 0.474 23 I N 3.097 123.605 120.570 -0.104 0.000 2.388 23 I HA 0.320 4.492 4.170 0.002 0.000 0.281 23 I C 0.308 176.416 176.117 -0.014 0.000 1.046 23 I CA -0.043 61.236 61.300 -0.035 0.000 1.187 23 I CB 1.266 39.224 38.000 -0.070 0.000 1.351 23 I HN 0.469 nan 8.210 nan 0.000 0.472 24 T N 3.733 118.286 114.554 -0.001 0.000 2.858 24 T HA 0.394 4.746 4.350 0.002 0.000 0.285 24 T C -0.426 174.261 174.700 -0.022 0.000 1.052 24 T CA -0.728 61.368 62.100 -0.006 0.000 1.009 24 T CB 1.395 70.266 68.868 0.005 0.000 1.241 24 T HN 0.690 nan 8.240 nan 0.000 0.542 25 N N 1.628 120.321 118.700 -0.012 0.000 2.444 25 N HA 0.114 4.856 4.740 0.002 0.000 0.255 25 N C 1.054 176.544 175.510 -0.034 0.000 1.255 25 N CA -0.308 52.729 53.050 -0.022 0.000 0.933 25 N CB 0.364 38.850 38.487 -0.002 0.000 1.143 25 N HN 0.634 nan 8.380 nan 0.000 0.453 26 N N 0.926 119.595 118.700 -0.052 0.000 2.512 26 N HA -0.116 4.626 4.740 0.002 0.000 0.183 26 N C 0.575 176.074 175.510 -0.019 0.000 1.073 26 N CA 0.670 53.687 53.050 -0.055 0.000 0.911 26 N CB -0.391 38.050 38.487 -0.077 0.000 0.964 26 N HN 0.428 nan 8.380 nan 0.000 0.447 27 V N 0.583 120.494 119.914 -0.005 0.000 2.871 27 V HA -0.046 4.076 4.120 0.002 0.000 0.256 27 V C 1.987 178.098 176.094 0.029 0.000 1.082 27 V CA 1.281 63.585 62.300 0.006 0.000 1.105 27 V CB -0.146 31.680 31.823 0.004 0.000 0.713 27 V HN 0.453 nan 8.190 nan 0.000 0.473 28 V N -3.020 116.921 119.914 0.046 0.000 3.330 28 V HA 0.152 4.273 4.120 0.002 0.000 0.309 28 V C 1.888 178.047 176.094 0.108 0.000 1.481 28 V CA 0.746 63.107 62.300 0.103 0.000 1.068 28 V CB -0.415 31.478 31.823 0.117 0.000 0.935 28 V HN 0.478 nan 8.190 nan 0.000 0.453 29 T N -1.813 112.776 114.554 0.057 0.000 2.708 29 T HA -0.252 4.100 4.350 0.002 0.000 0.266 29 T C 1.878 176.615 174.700 0.062 0.000 1.037 29 T CA 2.141 64.266 62.100 0.043 0.000 1.146 29 T CB -0.801 68.070 68.868 0.005 0.000 0.865 29 T HN 0.556 nan 8.240 nan 0.000 0.435 30 N N 0.363 119.109 118.700 0.077 0.000 2.084 30 N HA -0.134 4.608 4.740 0.002 0.000 0.190 30 N C 1.801 177.384 175.510 0.121 0.000 1.030 30 N CA 1.355 54.456 53.050 0.084 0.000 0.849 30 N CB -0.384 38.154 38.487 0.084 0.000 1.012 30 N HN 0.398 nan 8.380 nan 0.000 0.423 31 F N 2.033 121.991 119.950 0.015 0.000 2.134 31 F HA -0.087 4.441 4.527 0.002 0.000 0.299 31 F C 2.439 178.257 175.800 0.031 0.000 1.097 31 F CA 1.419 59.432 58.000 0.021 0.000 1.264 31 F CB -0.836 38.179 39.000 0.027 0.000 1.001 31 F HN -0.015 nan 8.300 nan 0.000 0.479 32 T N 0.499 115.061 114.554 0.013 0.000 2.684 32 T HA -0.188 4.163 4.350 0.002 0.000 0.267 32 T C 2.237 176.879 174.700 -0.097 0.000 1.036 32 T CA 1.514 63.573 62.100 -0.068 0.000 1.148 32 T CB -0.863 68.017 68.868 0.020 0.000 0.863 32 T HN 0.346 nan 8.240 nan 0.000 0.436 33 A N 2.360 125.154 122.820 -0.042 0.000 1.877 33 A HA -0.162 4.160 4.320 0.002 0.000 0.216 33 A C 2.291 179.833 177.584 -0.070 0.000 1.186 33 A CA 1.557 53.574 52.037 -0.033 0.000 0.620 33 A CB -0.683 18.317 19.000 0.001 0.000 0.822 33 A HN 0.375 nan 8.150 nan 0.000 0.443 34 N N 0.073 118.715 118.700 -0.096 0.000 2.166 34 N HA -0.114 4.627 4.740 0.002 0.000 0.186 34 N C 1.834 177.230 175.510 -0.190 0.000 1.019 34 N CA 1.445 54.427 53.050 -0.114 0.000 0.856 34 N CB -0.725 37.719 38.487 -0.071 0.000 0.993 34 N HN 0.490 nan 8.380 nan 0.000 0.426 35 G N 1.181 109.774 108.800 -0.346 0.000 2.402 35 G HA2 -0.147 3.815 3.960 0.002 0.000 0.216 35 G HA3 -0.147 3.815 3.960 0.002 0.000 0.216 35 G C 1.733 176.556 174.900 -0.129 0.000 1.162 35 G CA 0.301 45.211 45.100 -0.318 0.000 0.777 35 G HN 0.224 nan 8.290 nan 0.000 0.539 36 L N -0.136 121.029 121.223 -0.097 0.000 2.046 36 L HA 0.009 4.351 4.340 0.002 0.000 0.208 36 L C 2.912 179.765 176.870 -0.029 0.000 1.077 36 L CA 0.498 55.318 54.840 -0.034 0.000 0.747 36 L CB -0.347 41.700 42.059 -0.020 0.000 0.896 36 L HN 0.182 nan 8.230 nan 0.000 0.432 37 L N -0.540 120.657 121.223 -0.042 0.000 2.017 37 L HA -0.212 4.129 4.340 0.002 0.000 0.208 37 L C 2.876 179.727 176.870 -0.032 0.000 1.073 37 L CA 1.229 56.050 54.840 -0.032 0.000 0.745 37 L CB -0.674 41.366 42.059 -0.031 0.000 0.894 37 L HN 0.252 nan 8.230 nan 0.000 0.432 38 A N -0.117 122.676 122.820 -0.045 0.000 1.902 38 A HA -0.241 4.080 4.320 0.002 0.000 0.217 38 A C 2.207 179.779 177.584 -0.020 0.000 1.181 38 A CA 1.729 53.743 52.037 -0.039 0.000 0.623 38 A CB -0.721 18.243 19.000 -0.060 0.000 0.818 38 A HN 0.350 nan 8.150 nan 0.000 0.443 39 L N -1.201 120.018 121.223 -0.006 0.000 2.083 39 L HA 0.100 4.442 4.340 0.002 0.000 0.209 39 L C 1.581 178.454 176.870 0.005 0.000 1.083 39 L CA 2.304 57.160 54.840 0.026 0.000 0.752 39 L CB -0.143 41.958 42.059 0.070 0.000 0.899 39 L HN 0.761 nan 8.230 nan 0.000 0.433 40 G N -2.514 106.279 108.800 -0.011 0.000 2.164 40 G HA2 0.021 3.983 3.960 0.002 0.000 0.154 40 G HA3 0.021 3.983 3.960 0.002 0.000 0.154 40 G C 0.226 175.110 174.900 -0.026 0.000 1.014 40 G CA -0.006 45.080 45.100 -0.023 0.000 0.683 40 G HN 0.760 nan 8.290 nan 0.000 0.500 41 A N -0.164 122.646 122.820 -0.018 0.000 2.261 41 A HA 0.897 5.218 4.320 0.002 0.000 0.323 41 A C 0.442 178.022 177.584 -0.008 0.000 1.107 41 A CA 0.167 52.196 52.037 -0.013 0.000 0.883 41 A CB 1.119 20.117 19.000 -0.004 0.000 1.251 41 A HN 0.979 nan 8.150 nan 0.000 0.502 42 S N 2.481 118.179 115.700 -0.002 0.000 2.601 42 S HA 0.493 4.964 4.470 0.002 0.000 0.312 42 S C -2.735 171.869 174.600 0.007 0.000 1.107 42 S CA -0.974 57.225 58.200 -0.001 0.000 1.129 42 S CB 0.907 64.105 63.200 -0.002 0.000 0.982 42 S HN 0.588 nan 8.310 nan 0.000 0.469 43 P HA 0.340 nan 4.420 nan 0.000 0.279 43 P C -0.771 176.545 177.300 0.028 0.000 1.239 43 P CA -0.498 62.616 63.100 0.024 0.000 0.789 43 P CB 1.194 32.903 31.700 0.016 0.000 0.933 44 V N 0.874 120.821 119.914 0.055 0.000 2.569 44 V HA 0.384 4.505 4.120 0.002 0.000 0.301 44 V C 0.401 176.586 176.094 0.151 0.000 1.044 44 V CA -0.663 61.660 62.300 0.038 0.000 0.874 44 V CB 1.773 33.559 31.823 -0.060 0.000 1.002 44 V HN 0.267 nan 8.190 nan 0.000 0.424 45 M N 2.536 122.216 119.600 0.134 0.000 2.404 45 M HA 0.471 4.952 4.480 0.002 0.000 0.271 45 M C 0.969 177.438 176.300 0.281 0.000 1.128 45 M CA -0.042 55.380 55.300 0.203 0.000 0.982 45 M CB 0.042 32.719 32.600 0.129 0.000 1.445 45 M HN 0.907 nan 8.290 nan 0.000 0.495 46 A N 1.157 124.110 122.820 0.222 0.000 2.565 46 A HA 0.167 4.488 4.320 0.002 0.000 0.237 46 A C 0.436 178.245 177.584 0.376 0.000 1.053 46 A CA 0.553 52.716 52.037 0.209 0.000 0.755 46 A CB -0.325 18.677 19.000 0.003 0.000 0.980 46 A HN 0.693 nan 8.150 nan 0.000 0.506 47 Y N -0.334 120.040 120.300 0.124 0.000 2.666 47 Y HA 0.619 5.169 4.550 0.002 0.000 0.260 47 Y C 0.628 176.567 175.900 0.066 0.000 1.089 47 Y CA -0.081 58.077 58.100 0.096 0.000 1.246 47 Y CB -0.452 38.046 38.460 0.062 0.000 1.353 47 Y HN 0.705 nan 8.280 nan 0.000 0.558 48 A N 2.856 125.266 122.820 -0.682 0.000 2.363 48 A HA 0.298 4.619 4.320 0.002 0.000 0.270 48 A C 1.360 178.836 177.584 -0.180 0.000 1.121 48 A CA -0.164 51.586 52.037 -0.478 0.000 0.800 48 A CB 0.649 19.356 19.000 -0.489 0.000 1.052 48 A HN 0.580 nan 8.150 nan 0.000 0.493 49 K N 1.815 122.153 120.400 -0.103 0.000 2.218 49 K HA -0.193 4.129 4.320 0.002 0.000 0.205 49 K C 0.821 177.396 176.600 -0.041 0.000 1.046 49 K CA 1.862 58.123 56.287 -0.042 0.000 0.933 49 K CB -0.034 32.456 32.500 -0.018 0.000 0.728 49 K HN 0.750 nan 8.250 nan 0.000 0.454 50 E N 1.461 121.624 120.200 -0.061 0.000 2.478 50 E HA -0.166 4.186 4.350 0.002 0.000 0.198 50 E C 1.016 177.587 176.600 -0.049 0.000 1.046 50 E CA 1.207 57.578 56.400 -0.048 0.000 0.870 50 E CB 0.047 29.717 29.700 -0.050 0.000 0.818 50 E HN 0.902 nan 8.360 nan 0.000 0.527 51 E N 0.284 120.449 120.200 -0.059 0.000 2.633 51 E HA -0.030 4.322 4.350 0.002 0.000 0.214 51 E C 1.947 178.526 176.600 -0.035 0.000 0.898 51 E CA 0.591 56.959 56.400 -0.054 0.000 1.422 51 E CB -0.499 29.158 29.700 -0.072 0.000 1.398 51 E HN 0.057 nan 8.360 nan 0.000 0.752 52 V N 0.279 120.193 119.914 -0.000 0.000 2.453 52 V HA -0.229 3.892 4.120 0.002 0.000 0.252 52 V C 2.510 178.657 176.094 0.089 0.000 1.068 52 V CA 1.957 64.318 62.300 0.101 0.000 1.070 52 V CB -1.110 30.791 31.823 0.130 0.000 0.664 52 V HN 0.344 nan 8.190 nan 0.000 0.461 53 A N 0.606 123.446 122.820 0.033 0.000 1.898 53 A HA -0.198 4.124 4.320 0.002 0.000 0.216 53 A C 1.986 179.553 177.584 -0.029 0.000 1.181 53 A CA 1.874 53.923 52.037 0.020 0.000 0.620 53 A CB -0.761 18.251 19.000 0.020 0.000 0.819 53 A HN 0.596 nan 8.150 nan 0.000 0.442 54 D N -0.530 119.842 120.400 -0.047 0.000 2.178 54 D HA -0.100 4.541 4.640 0.002 0.000 0.202 54 D C 1.982 178.212 176.300 -0.117 0.000 0.974 54 D CA 0.996 54.946 54.000 -0.084 0.000 0.841 54 D CB -0.230 40.529 40.800 -0.068 0.000 0.953 54 D HN 0.333 nan 8.370 nan 0.000 0.478 55 M N 0.583 120.104 119.600 -0.131 0.000 2.160 55 M HA 0.024 4.505 4.480 0.002 0.000 0.264 55 M C 2.446 178.649 176.300 -0.162 0.000 1.073 55 M CA 0.643 55.797 55.300 -0.243 0.000 1.142 55 M CB -1.020 31.266 32.600 -0.523 0.000 1.358 55 M HN -0.072 nan 8.290 nan 0.000 0.422 56 A N 1.800 124.637 122.820 0.029 0.000 1.908 56 A HA -0.223 4.098 4.320 0.002 0.000 0.218 56 A C 2.167 179.744 177.584 -0.012 0.000 1.181 56 A CA 2.297 54.427 52.037 0.155 0.000 0.627 56 A CB -0.812 18.294 19.000 0.176 0.000 0.818 56 A HN 0.659 nan 8.150 nan 0.000 0.445 57 K N 0.420 120.728 120.400 -0.153 0.000 2.209 57 K HA -0.073 4.249 4.320 0.002 0.000 0.204 57 K C 1.551 178.015 176.600 -0.227 0.000 1.048 57 K CA 1.779 57.842 56.287 -0.375 0.000 0.940 57 K CB -0.621 31.349 32.500 -0.884 0.000 0.729 57 K HN 0.689 nan 8.250 nan 0.000 0.451 58 I N -2.421 118.063 120.570 -0.144 0.000 3.956 58 I HA 0.315 4.486 4.170 0.002 0.000 0.333 58 I C 0.734 176.820 176.117 -0.051 0.000 1.302 58 I CA -0.815 60.431 61.300 -0.090 0.000 1.122 58 I CB 0.279 38.227 38.000 -0.086 0.000 1.013 58 I HN 0.049 nan 8.210 nan 0.000 0.405 59 A N 1.395 124.195 122.820 -0.033 0.000 2.313 59 A HA 0.589 4.911 4.320 0.002 0.000 0.261 59 A C 1.423 179.013 177.584 0.009 0.000 1.090 59 A CA 0.238 52.276 52.037 0.002 0.000 0.807 59 A CB 0.361 19.396 19.000 0.058 0.000 1.055 59 A HN 0.386 nan 8.150 nan 0.000 0.492 60 G N -0.814 107.994 108.800 0.012 0.000 2.494 60 G HA2 0.452 4.414 3.960 0.002 0.000 0.216 60 G HA3 0.452 4.414 3.960 0.002 0.000 0.216 60 G C 0.434 175.344 174.900 0.018 0.000 1.140 60 G CA 1.190 46.293 45.100 0.005 0.000 0.801 60 G HN 1.674 nan 8.290 nan 0.000 0.536 61 A N -0.870 121.971 122.820 0.035 0.000 2.604 61 A HA 0.659 4.980 4.320 0.002 0.000 0.295 61 A C -1.819 175.797 177.584 0.053 0.000 1.067 61 A CA -0.490 51.569 52.037 0.038 0.000 0.683 61 A CB 1.187 20.208 19.000 0.035 0.000 1.281 61 A HN 0.250 nan 8.150 nan 0.000 0.407 62 L N 2.115 123.356 121.223 0.029 0.000 2.356 62 L HA 0.755 5.097 4.340 0.002 0.000 0.277 62 L C -1.505 175.345 176.870 -0.034 0.000 0.996 62 L CA -0.753 54.082 54.840 -0.008 0.000 0.822 62 L CB 1.707 43.756 42.059 -0.016 0.000 1.256 62 L HN 0.553 nan 8.230 nan 0.000 0.413 63 V N 5.966 125.842 119.914 -0.064 0.000 2.487 63 V HA 0.456 4.578 4.120 0.002 0.000 0.298 63 V C -0.155 175.893 176.094 -0.076 0.000 1.028 63 V CA -0.533 61.737 62.300 -0.050 0.000 0.860 63 V CB 1.915 33.722 31.823 -0.026 0.000 0.991 63 V HN 0.580 nan 8.190 nan 0.000 0.427 64 L N 4.775 125.964 121.223 -0.058 0.000 2.313 64 L HA 0.628 4.969 4.340 0.002 0.000 0.283 64 L C -0.143 176.706 176.870 -0.036 0.000 1.013 64 L CA -0.299 54.508 54.840 -0.054 0.000 0.816 64 L CB 1.562 43.592 42.059 -0.049 0.000 1.236 64 L HN 0.601 nan 8.230 nan 0.000 0.419 65 N N 4.211 122.894 118.700 -0.028 0.000 2.448 65 N HA 0.300 5.042 4.740 0.002 0.000 0.279 65 N C -0.062 175.440 175.510 -0.012 0.000 1.025 65 N CA -0.492 52.548 53.050 -0.017 0.000 0.898 65 N CB 2.150 40.631 38.487 -0.009 0.000 1.303 65 N HN 0.727 nan 8.380 nan 0.000 0.495 66 I N 1.269 121.829 120.570 -0.016 0.000 3.826 66 I HA 0.371 4.542 4.170 0.002 0.000 0.319 66 I C 1.403 177.521 176.117 0.002 0.000 1.394 66 I CA -0.486 60.805 61.300 -0.015 0.000 1.197 66 I CB -0.156 37.816 38.000 -0.047 0.000 1.096 66 I HN 0.410 nan 8.210 nan 0.000 0.409 67 G N 2.213 111.017 108.800 0.007 0.000 2.459 67 G HA2 -0.234 3.728 3.960 0.002 0.000 0.217 67 G HA3 -0.234 3.728 3.960 0.002 0.000 0.217 67 G C 0.999 175.915 174.900 0.026 0.000 1.183 67 G CA 1.392 46.501 45.100 0.014 0.000 0.776 67 G HN 0.584 nan 8.290 nan 0.000 0.552 68 T N -0.809 113.762 114.554 0.028 0.000 3.390 68 T HA 0.661 5.013 4.350 0.002 0.000 0.351 68 T C 0.243 174.983 174.700 0.067 0.000 1.759 68 T CA -0.690 61.434 62.100 0.040 0.000 1.561 68 T CB 0.419 69.296 68.868 0.015 0.000 1.011 68 T HN 0.066 nan 8.240 nan 0.000 0.689 69 L N 2.308 123.603 121.223 0.119 0.000 2.483 69 L HA 0.417 4.759 4.340 0.002 0.000 0.277 69 L C 0.754 177.765 176.870 0.235 0.000 1.248 69 L CA 0.256 55.222 54.840 0.209 0.000 0.825 69 L CB 0.430 42.692 42.059 0.338 0.000 1.096 69 L HN 0.924 nan 8.230 nan 0.000 0.512 70 S N -0.663 115.208 115.700 0.286 0.000 2.558 70 S HA 0.165 4.636 4.470 0.002 0.000 0.277 70 S C 0.033 174.797 174.600 0.274 0.000 1.143 70 S CA -0.927 57.380 58.200 0.179 0.000 0.865 70 S CB 1.592 64.849 63.200 0.095 0.000 1.102 70 S HN 0.668 nan 8.310 nan 0.000 0.454 71 K N 1.226 121.750 120.400 0.205 0.000 2.074 71 K HA -0.198 4.123 4.320 0.002 0.000 0.209 71 K C 1.849 178.542 176.600 0.155 0.000 1.048 71 K CA 2.313 58.739 56.287 0.232 0.000 0.926 71 K CB -0.240 32.325 32.500 0.108 0.000 0.713 71 K HN 0.764 nan 8.250 nan 0.000 0.444 72 E N 0.456 120.724 120.200 0.114 0.000 2.072 72 E HA -0.147 4.204 4.350 0.002 0.000 0.190 72 E C 1.945 178.611 176.600 0.109 0.000 0.982 72 E CA 1.595 58.053 56.400 0.096 0.000 0.803 72 E CB -0.502 29.247 29.700 0.082 0.000 0.755 72 E HN 0.410 nan 8.360 nan 0.000 0.453 73 S N 1.255 117.035 115.700 0.133 0.000 2.423 73 S HA -0.073 4.398 4.470 0.002 0.000 0.231 73 S C 2.244 176.903 174.600 0.097 0.000 1.014 73 S CA 1.017 59.300 58.200 0.138 0.000 0.965 73 S CB -0.635 62.651 63.200 0.142 0.000 0.785 73 S HN 0.126 nan 8.310 nan 0.000 0.495 74 V N 2.266 122.236 119.914 0.094 0.000 2.358 74 V HA -0.137 3.984 4.120 0.002 0.000 0.246 74 V C 2.710 178.828 176.094 0.040 0.000 1.047 74 V CA 2.035 64.364 62.300 0.048 0.000 1.035 74 V CB -0.895 30.947 31.823 0.030 0.000 0.658 74 V HN 0.536 nan 8.190 nan 0.000 0.452 75 E N 0.601 120.835 120.200 0.056 0.000 2.077 75 E HA -0.181 4.170 4.350 0.002 0.000 0.193 75 E C 2.342 178.964 176.600 0.037 0.000 0.989 75 E CA 1.314 57.740 56.400 0.043 0.000 0.800 75 E CB -0.353 29.376 29.700 0.048 0.000 0.746 75 E HN 0.598 nan 8.360 nan 0.000 0.452 76 A N 1.065 123.913 122.820 0.047 0.000 1.933 76 A HA -0.182 4.139 4.320 0.002 0.000 0.218 76 A C 2.156 179.760 177.584 0.033 0.000 1.175 76 A CA 1.297 53.358 52.037 0.041 0.000 0.628 76 A CB -0.445 18.590 19.000 0.057 0.000 0.814 76 A HN 0.139 nan 8.150 nan 0.000 0.444 77 M N -0.779 118.837 119.600 0.028 0.000 2.149 77 M HA -0.116 4.366 4.480 0.002 0.000 0.261 77 M C 2.001 178.300 176.300 -0.002 0.000 1.064 77 M CA 1.545 56.845 55.300 0.001 0.000 1.102 77 M CB -0.457 32.140 32.600 -0.005 0.000 1.369 77 M HN 0.407 nan 8.290 nan 0.000 0.408 78 I N -0.211 120.363 120.570 0.007 0.000 2.353 78 I HA -0.245 3.926 4.170 0.002 0.000 0.248 78 I C 2.172 178.298 176.117 0.015 0.000 1.119 78 I CA 1.040 62.344 61.300 0.007 0.000 1.417 78 I CB -0.231 37.773 38.000 0.007 0.000 1.078 78 I HN 0.235 nan 8.210 nan 0.000 0.421 79 I N 0.840 121.423 120.570 0.021 0.000 2.226 79 I HA -0.290 3.882 4.170 0.002 0.000 0.245 79 I C 2.792 178.930 176.117 0.035 0.000 1.100 79 I CA 1.402 62.718 61.300 0.027 0.000 1.374 79 I CB -0.424 37.591 38.000 0.026 0.000 1.057 79 I HN 0.178 nan 8.210 nan 0.000 0.413 80 A N 0.811 123.651 122.820 0.033 0.000 1.898 80 A HA -0.104 4.217 4.320 0.002 0.000 0.216 80 A C 2.439 180.043 177.584 0.034 0.000 1.181 80 A CA 1.822 53.885 52.037 0.044 0.000 0.620 80 A CB -1.413 17.596 19.000 0.015 0.000 0.819 80 A HN 0.453 nan 8.150 nan 0.000 0.442 81 G N -0.285 108.523 108.800 0.014 0.000 2.418 81 G HA2 -0.227 3.734 3.960 0.002 0.000 0.217 81 G HA3 -0.227 3.734 3.960 0.002 0.000 0.217 81 G C 1.679 176.598 174.900 0.031 0.000 1.158 81 G CA 1.111 46.219 45.100 0.014 0.000 0.771 81 G HN 0.576 nan 8.290 nan 0.000 0.545 82 K N 0.355 120.775 120.400 0.033 0.000 2.057 82 K HA -0.038 4.283 4.320 0.002 0.000 0.207 82 K C 2.825 179.468 176.600 0.071 0.000 1.049 82 K CA 1.207 57.517 56.287 0.039 0.000 0.931 82 K CB -0.245 32.274 32.500 0.031 0.000 0.714 82 K HN 0.291 nan 8.250 nan 0.000 0.440 83 S N 0.708 116.463 115.700 0.091 0.000 2.368 83 S HA -0.159 4.312 4.470 0.002 0.000 0.225 83 S C 2.091 176.825 174.600 0.223 0.000 1.030 83 S CA 1.280 59.575 58.200 0.159 0.000 0.999 83 S CB -0.214 63.043 63.200 0.094 0.000 0.844 83 S HN 0.371 nan 8.310 nan 0.000 0.459 84 A N 2.038 124.933 122.820 0.124 0.000 1.902 84 A HA -0.128 4.193 4.320 0.002 0.000 0.217 84 A C 2.018 179.670 177.584 0.112 0.000 1.181 84 A CA 1.886 53.989 52.037 0.110 0.000 0.623 84 A CB -0.991 18.047 19.000 0.063 0.000 0.818 84 A HN 0.612 nan 8.150 nan 0.000 0.443 85 N N 0.047 118.792 118.700 0.076 0.000 2.104 85 N HA -0.151 4.590 4.740 0.002 0.000 0.190 85 N C 1.622 177.148 175.510 0.028 0.000 1.024 85 N CA 1.690 54.765 53.050 0.042 0.000 0.853 85 N CB -0.464 38.037 38.487 0.023 0.000 1.008 85 N HN 0.686 nan 8.380 nan 0.000 0.424 86 E N -0.508 119.710 120.200 0.031 0.000 2.110 86 E HA -0.138 4.213 4.350 0.002 0.000 0.193 86 E C 0.592 177.050 176.600 -0.236 0.000 0.988 86 E CA 1.038 57.371 56.400 -0.111 0.000 0.804 86 E CB -0.097 29.496 29.700 -0.178 0.000 0.745 86 E HN 0.591 nan 8.360 nan 0.000 0.458 87 H N -1.379 117.693 119.070 0.003 0.000 2.505 87 H HA 0.296 4.854 4.556 0.002 0.000 0.289 87 H C 0.778 176.106 175.328 -0.001 0.000 1.052 87 H CA 0.378 56.427 56.048 0.001 0.000 1.156 87 H CB 0.764 30.529 29.762 0.003 0.000 1.507 87 H HN 0.236 nan 8.280 nan 0.000 0.548 88 G N 0.720 109.564 108.800 0.073 0.000 2.198 88 G HA2 -0.289 3.673 3.960 0.002 0.000 0.260 88 G HA3 -0.289 3.673 3.960 0.002 0.000 0.260 88 G C -0.091 174.836 174.900 0.046 0.000 1.025 88 G CA 0.425 45.551 45.100 0.043 0.000 0.769 88 G HN 0.289 nan 8.290 nan 0.000 0.507 89 V N 2.429 122.380 119.914 0.063 0.000 2.406 89 V HA 0.418 4.539 4.120 0.002 0.000 0.272 89 V C -1.073 175.042 176.094 0.034 0.000 1.043 89 V CA -1.518 60.810 62.300 0.047 0.000 0.915 89 V CB 1.450 33.306 31.823 0.055 0.000 0.988 89 V HN 0.275 nan 8.190 nan 0.000 0.466 90 P HA 0.153 nan 4.420 nan 0.000 0.268 90 P C -0.783 176.526 177.300 0.015 0.000 1.204 90 P CA 0.077 63.186 63.100 0.016 0.000 0.768 90 P CB 1.094 32.803 31.700 0.014 0.000 0.842 91 V N 4.905 124.824 119.914 0.008 0.000 2.417 91 V HA 0.348 4.469 4.120 0.002 0.000 0.291 91 V C 0.413 176.503 176.094 -0.006 0.000 1.024 91 V CA -0.642 61.658 62.300 -0.001 0.000 0.861 91 V CB 1.517 33.338 31.823 -0.003 0.000 0.985 91 V HN 0.382 nan 8.190 nan 0.000 0.436 92 I N 5.656 126.219 120.570 -0.010 0.000 2.404 92 I HA 0.493 4.664 4.170 0.002 0.000 0.293 92 I C -0.458 175.647 176.117 -0.021 0.000 0.992 92 I CA -0.705 60.587 61.300 -0.013 0.000 1.149 92 I CB 1.636 39.631 38.000 -0.010 0.000 1.315 92 I HN 0.474 nan 8.210 nan 0.000 0.446 93 L N 6.000 127.211 121.223 -0.020 0.000 2.322 93 L HA 0.568 4.909 4.340 0.002 0.000 0.281 93 L C -0.666 176.190 176.870 -0.023 0.000 1.014 93 L CA 0.121 54.947 54.840 -0.024 0.000 0.815 93 L CB 1.459 43.505 42.059 -0.022 0.000 1.247 93 L HN 0.458 nan 8.230 nan 0.000 0.421 94 D N 6.373 126.759 120.400 -0.024 0.000 2.464 94 D HA 0.358 4.999 4.640 0.002 0.000 0.243 94 D C -2.432 173.856 176.300 -0.020 0.000 1.104 94 D CA -1.772 52.215 54.000 -0.021 0.000 0.883 94 D CB 1.837 42.625 40.800 -0.020 0.000 1.050 94 D HN 0.369 nan 8.370 nan 0.000 0.524 95 P HA 0.050 nan 4.420 nan 0.000 0.218 95 P C 0.054 177.342 177.300 -0.020 0.000 1.793 95 P CA -0.330 62.756 63.100 -0.023 0.000 0.941 95 P CB -0.093 31.597 31.700 -0.017 0.000 1.919 96 V N 0.795 120.698 119.914 -0.017 0.000 2.584 96 V HA 0.154 4.275 4.120 0.002 0.000 0.303 96 V C 1.902 177.985 176.094 -0.018 0.000 1.035 96 V CA 1.353 63.646 62.300 -0.012 0.000 1.172 96 V CB -0.833 30.988 31.823 -0.004 0.000 0.896 96 V HN 0.695 nan 8.190 nan 0.000 0.486 97 G N 3.170 111.958 108.800 -0.020 0.000 2.184 97 G HA2 -0.142 3.819 3.960 0.002 0.000 0.264 97 G HA3 -0.142 3.819 3.960 0.002 0.000 0.264 97 G C 0.469 175.334 174.900 -0.059 0.000 0.975 97 G CA 0.220 45.300 45.100 -0.033 0.000 0.642 97 G HN 1.807 nan 8.290 nan 0.000 0.536 98 A N -0.211 122.578 122.820 -0.051 0.000 2.548 98 A HA 0.603 4.925 4.320 0.002 0.000 0.247 98 A C 2.031 179.531 177.584 -0.141 0.000 1.067 98 A CA 2.034 54.035 52.037 -0.059 0.000 0.757 98 A CB -0.217 18.777 19.000 -0.010 0.000 0.996 98 A HN 2.412 nan 8.150 nan 0.000 0.504 99 G N 0.925 109.580 108.800 -0.243 0.000 2.213 99 G HA2 -0.022 3.939 3.960 0.002 0.000 0.236 99 G HA3 -0.022 3.939 3.960 0.002 0.000 0.236 99 G C 1.103 175.734 174.900 -0.448 0.000 0.991 99 G CA 0.983 45.670 45.100 -0.687 0.000 0.629 99 G HN 1.872 nan 8.290 nan 0.000 0.517 100 A N -0.421 122.264 122.820 -0.225 0.000 1.911 100 A HA 0.564 4.885 4.320 0.002 0.000 0.212 100 A C 1.531 179.072 177.584 -0.072 0.000 1.189 100 A CA 2.439 54.399 52.037 -0.128 0.000 0.639 100 A CB -0.180 18.774 19.000 -0.077 0.000 0.839 100 A HN 1.845 nan 8.150 nan 0.000 0.449 101 T N -5.031 109.496 114.554 -0.045 0.000 2.907 101 T HA 0.562 4.913 4.350 0.002 0.000 0.292 101 T C -2.490 172.220 174.700 0.017 0.000 1.043 101 T CA -1.653 60.451 62.100 0.007 0.000 1.003 101 T CB 1.951 70.851 68.868 0.053 0.000 1.084 101 T HN -0.102 nan 8.240 nan 0.000 0.483 102 P HA 0.007 nan 4.420 nan 0.000 0.216 102 P C 1.215 178.566 177.300 0.084 0.000 1.153 102 P CA 0.457 63.592 63.100 0.058 0.000 0.848 102 P CB -0.092 31.652 31.700 0.073 0.000 0.787 103 F N 0.835 120.780 119.950 -0.008 0.000 2.126 103 F HA -0.179 4.350 4.527 0.003 0.000 0.299 103 F C 2.134 177.931 175.800 -0.005 0.000 1.096 103 F CA 1.481 59.478 58.000 -0.004 0.000 1.255 103 F CB -0.326 38.672 39.000 -0.004 0.000 0.997 103 F HN -0.282 nan 8.300 nan 0.000 0.479 104 R N -0.040 120.379 120.500 -0.134 0.000 2.073 104 R HA -0.101 4.240 4.340 0.002 0.000 0.234 104 R C 2.148 178.337 176.300 -0.185 0.000 1.134 104 R CA 1.919 57.900 56.100 -0.199 0.000 0.952 104 R CB -1.596 28.661 30.300 -0.072 0.000 0.850 104 R HN 0.287 nan 8.270 nan 0.000 0.433 105 T N 1.361 115.850 114.554 -0.109 0.000 2.684 105 T HA -0.139 4.212 4.350 0.002 0.000 0.267 105 T C 1.719 176.369 174.700 -0.084 0.000 1.036 105 T CA 1.465 63.526 62.100 -0.065 0.000 1.148 105 T CB -0.130 68.728 68.868 -0.017 0.000 0.863 105 T HN 0.407 nan 8.240 nan 0.000 0.436 106 E N 1.037 121.169 120.200 -0.112 0.000 2.058 106 E HA -0.104 4.247 4.350 0.002 0.000 0.194 106 E C 2.655 179.153 176.600 -0.170 0.000 0.997 106 E CA 1.396 57.730 56.400 -0.110 0.000 0.801 106 E CB -0.172 29.479 29.700 -0.082 0.000 0.746 106 E HN 0.362 nan 8.360 nan 0.000 0.450 107 S N 0.786 116.293 115.700 -0.323 0.000 2.368 107 S HA -0.177 4.295 4.470 0.002 0.000 0.225 107 S C 2.126 176.623 174.600 -0.172 0.000 1.030 107 S CA 0.995 59.006 58.200 -0.314 0.000 0.999 107 S CB -0.224 62.660 63.200 -0.526 0.000 0.844 107 S HN 0.388 nan 8.310 nan 0.000 0.459 108 A N 2.077 124.809 122.820 -0.146 0.000 1.877 108 A HA -0.110 4.212 4.320 0.002 0.000 0.216 108 A C 2.163 179.713 177.584 -0.057 0.000 1.186 108 A CA 1.263 53.250 52.037 -0.084 0.000 0.620 108 A CB -0.473 18.490 19.000 -0.062 0.000 0.822 108 A HN 0.412 nan 8.150 nan 0.000 0.443 109 R N -0.605 119.863 120.500 -0.053 0.000 2.115 109 R HA -0.105 4.236 4.340 0.002 0.000 0.230 109 R C 1.747 178.027 176.300 -0.033 0.000 1.111 109 R CA 1.190 57.270 56.100 -0.033 0.000 0.976 109 R CB -0.376 29.910 30.300 -0.023 0.000 0.870 109 R HN 0.553 nan 8.270 nan 0.000 0.445 110 D N 1.009 121.381 120.400 -0.046 0.000 2.084 110 D HA -0.132 4.509 4.640 0.002 0.000 0.194 110 D C 1.929 178.211 176.300 -0.030 0.000 0.990 110 D CA 1.217 55.194 54.000 -0.037 0.000 0.826 110 D CB -0.012 40.757 40.800 -0.052 0.000 0.971 110 D HN 0.130 nan 8.370 nan 0.000 0.453 111 I N 1.173 121.720 120.570 -0.038 0.000 2.208 111 I HA -0.280 3.892 4.170 0.002 0.000 0.245 111 I C 2.323 178.427 176.117 -0.021 0.000 1.097 111 I CA 0.535 61.818 61.300 -0.029 0.000 1.363 111 I CB -0.144 37.835 38.000 -0.036 0.000 1.051 111 I HN 0.083 nan 8.210 nan 0.000 0.413 112 I N 0.709 121.266 120.570 -0.022 0.000 2.335 112 I HA -0.253 3.919 4.170 0.002 0.000 0.251 112 I C 2.569 178.678 176.117 -0.013 0.000 1.129 112 I CA 1.643 62.933 61.300 -0.017 0.000 1.402 112 I CB -1.209 36.781 38.000 -0.016 0.000 1.069 112 I HN 0.309 nan 8.210 nan 0.000 0.424 113 R N 0.287 120.779 120.500 -0.013 0.000 2.080 113 R HA -0.045 4.297 4.340 0.002 0.000 0.222 113 R C 1.883 178.179 176.300 -0.007 0.000 1.107 113 R CA 0.694 56.788 56.100 -0.009 0.000 0.980 113 R CB 0.001 30.296 30.300 -0.009 0.000 0.879 113 R HN 0.331 nan 8.270 nan 0.000 0.439 114 E N 0.244 120.439 120.200 -0.007 0.000 2.385 114 E HA 0.062 4.414 4.350 0.002 0.000 0.194 114 E C 0.065 176.664 176.600 -0.002 0.000 1.013 114 E CA 0.432 56.830 56.400 -0.004 0.000 0.866 114 E CB 0.692 30.391 29.700 -0.002 0.000 0.832 114 E HN 0.010 nan 8.360 nan 0.000 0.500 115 V N 2.058 121.970 119.914 -0.005 0.000 2.588 115 V HA 0.310 4.431 4.120 0.002 0.000 0.304 115 V C 0.020 176.111 176.094 -0.004 0.000 1.042 115 V CA -0.877 61.421 62.300 -0.003 0.000 0.877 115 V CB 2.220 34.040 31.823 -0.005 0.000 0.996 115 V HN -0.039 nan 8.190 nan 0.000 0.425 116 R N 4.263 124.762 120.500 -0.002 0.000 2.347 116 R HA 0.581 4.922 4.340 0.002 0.000 0.304 116 R C -1.084 175.214 176.300 -0.003 0.000 1.072 116 R CA -0.288 55.810 56.100 -0.003 0.000 0.980 116 R CB 0.619 30.918 30.300 -0.003 0.000 0.986 116 R HN 0.539 nan 8.270 nan 0.000 0.448 117 L N 1.719 122.938 121.223 -0.006 0.000 2.329 117 L HA 0.381 4.723 4.340 0.002 0.000 0.279 117 L C 1.027 177.892 176.870 -0.007 0.000 1.014 117 L CA -0.393 54.443 54.840 -0.007 0.000 0.814 117 L CB 1.894 43.947 42.059 -0.009 0.000 1.257 117 L HN 0.734 nan 8.230 nan 0.000 0.424 118 A N 2.561 125.378 122.820 -0.006 0.000 1.930 118 A HA 0.562 4.883 4.320 0.002 0.000 0.215 118 A C 0.838 178.417 177.584 -0.009 0.000 1.176 118 A CA 1.167 53.199 52.037 -0.007 0.000 0.632 118 A CB 0.022 19.020 19.000 -0.003 0.000 0.819 118 A HN 0.758 nan 8.150 nan 0.000 0.445 119 A N -1.128 121.688 122.820 -0.008 0.000 2.589 119 A HA 0.668 4.990 4.320 0.002 0.000 0.296 119 A C -1.244 176.333 177.584 -0.011 0.000 1.062 119 A CA -0.435 51.596 52.037 -0.009 0.000 0.686 119 A CB 0.775 19.769 19.000 -0.009 0.000 1.282 119 A HN 0.248 nan 8.150 nan 0.000 0.404 120 I N 1.005 121.568 120.570 -0.011 0.000 2.466 120 I HA 0.568 4.740 4.170 0.002 0.000 0.289 120 I C -0.039 176.070 176.117 -0.013 0.000 1.026 120 I CA -0.469 60.824 61.300 -0.012 0.000 1.078 120 I CB 2.131 40.125 38.000 -0.009 0.000 1.249 120 I HN 0.736 nan 8.210 nan 0.000 0.429 121 R N 4.364 124.853 120.500 -0.017 0.000 2.439 121 R HA 0.811 5.152 4.340 0.002 0.000 0.310 121 R C -0.774 175.517 176.300 -0.015 0.000 0.955 121 R CA -0.376 55.712 56.100 -0.020 0.000 0.853 121 R CB 1.931 32.210 30.300 -0.035 0.000 1.171 121 R HN 0.913 nan 8.270 nan 0.000 0.449 122 G N 2.220 111.015 108.800 -0.008 0.000 2.506 122 G HA2 0.112 4.073 3.960 0.002 0.000 0.292 122 G HA3 0.112 4.073 3.960 0.002 0.000 0.292 122 G C -1.574 173.329 174.900 0.004 0.000 1.425 122 G CA -1.028 44.071 45.100 -0.002 0.000 0.788 122 G HN 0.696 nan 8.290 nan 0.000 0.490 123 N N -0.420 118.286 118.700 0.010 0.000 2.381 123 N HA 0.511 5.252 4.740 0.002 0.000 0.254 123 N C 1.608 177.132 175.510 0.023 0.000 1.264 123 N CA 0.463 53.521 53.050 0.014 0.000 0.942 123 N CB 0.956 39.452 38.487 0.015 0.000 1.190 123 N HN 0.899 nan 8.380 nan 0.000 0.495 124 A N 0.423 123.256 122.820 0.023 0.000 1.903 124 A HA -0.158 4.164 4.320 0.002 0.000 0.219 124 A C 2.214 179.828 177.584 0.049 0.000 1.191 124 A CA 2.762 54.815 52.037 0.027 0.000 0.638 124 A CB -1.707 17.305 19.000 0.021 0.000 0.823 124 A HN 0.930 nan 8.150 nan 0.000 0.451 125 A N -0.482 122.382 122.820 0.074 0.000 1.902 125 A HA -0.198 4.124 4.320 0.002 0.000 0.217 125 A C 1.920 179.636 177.584 0.220 0.000 1.181 125 A CA 1.791 53.924 52.037 0.160 0.000 0.623 125 A CB -0.611 18.469 19.000 0.134 0.000 0.818 125 A HN 0.663 nan 8.150 nan 0.000 0.443 126 E N -0.390 119.874 120.200 0.106 0.000 2.077 126 E HA -0.165 4.187 4.350 0.002 0.000 0.193 126 E C 1.893 178.537 176.600 0.074 0.000 0.989 126 E CA 1.186 57.632 56.400 0.077 0.000 0.800 126 E CB -0.215 29.502 29.700 0.028 0.000 0.746 126 E HN 0.541 nan 8.360 nan 0.000 0.452 127 I N 1.051 121.650 120.570 0.049 0.000 2.202 127 I HA -0.210 3.962 4.170 0.002 0.000 0.242 127 I C 2.487 178.615 176.117 0.018 0.000 1.091 127 I CA 1.116 62.432 61.300 0.026 0.000 1.368 127 I CB -1.424 36.583 38.000 0.013 0.000 1.058 127 I HN 0.041 nan 8.210 nan 0.000 0.410 128 A N 0.383 123.209 122.820 0.009 0.000 1.858 128 A HA -0.248 4.073 4.320 0.002 0.000 0.216 128 A C 2.177 179.700 177.584 -0.102 0.000 1.190 128 A CA 1.860 53.858 52.037 -0.066 0.000 0.617 128 A CB -1.198 17.730 19.000 -0.121 0.000 0.827 128 A HN 0.475 nan 8.150 nan 0.000 0.443 129 H N -0.869 118.194 119.070 -0.011 0.000 2.421 129 H HA -0.041 4.517 4.556 0.002 0.000 0.298 129 H C 2.207 177.524 175.328 -0.019 0.000 1.087 129 H CA 1.893 57.933 56.048 -0.013 0.000 1.330 129 H CB -0.146 29.608 29.762 -0.013 0.000 1.388 129 H HN 0.461 nan 8.280 nan 0.000 0.526 130 T N -0.005 114.600 114.554 0.085 0.000 2.896 130 T HA 0.044 4.395 4.350 0.002 0.000 0.263 130 T C 0.866 175.571 174.700 0.008 0.000 1.050 130 T CA 0.639 62.758 62.100 0.032 0.000 1.140 130 T CB 0.092 68.970 68.868 0.017 0.000 0.877 130 T HN -0.042 nan 8.240 nan 0.000 0.457 148 G N -0.605 108.204 108.800 0.015 0.000 2.432 148 G HA2 -0.054 3.907 3.960 0.002 0.000 0.219 148 G HA3 -0.054 3.907 3.960 0.002 0.000 0.219 148 G C 1.003 175.907 174.900 0.008 0.000 1.135 148 G CA 1.925 47.032 45.100 0.011 0.000 0.767 148 G HN 0.582 nan 8.290 nan 0.000 0.550 149 D N 0.284 120.688 120.400 0.007 0.000 2.149 149 D HA -0.031 4.610 4.640 0.002 0.000 0.201 149 D C 2.427 178.729 176.300 0.004 0.000 0.972 149 D CA 0.264 54.267 54.000 0.003 0.000 0.835 149 D CB 0.064 40.866 40.800 0.002 0.000 0.966 149 D HN 0.192 nan 8.370 nan 0.000 0.476 150 I N 0.744 121.318 120.570 0.007 0.000 2.252 150 I HA -0.171 4.000 4.170 0.002 0.000 0.245 150 I C 2.258 178.382 176.117 0.011 0.000 1.102 150 I CA 0.989 62.294 61.300 0.008 0.000 1.385 150 I CB -0.738 37.268 38.000 0.009 0.000 1.064 150 I HN 0.122 nan 8.210 nan 0.000 0.414 151 I N 0.441 121.019 120.570 0.014 0.000 2.226 151 I HA -0.294 3.878 4.170 0.002 0.000 0.245 151 I C 2.772 178.896 176.117 0.012 0.000 1.100 151 I CA 1.280 62.591 61.300 0.017 0.000 1.374 151 I CB -0.358 37.653 38.000 0.018 0.000 1.057 151 I HN 0.184 nan 8.210 nan 0.000 0.413 152 R N 0.089 120.592 120.500 0.006 0.000 2.092 152 R HA -0.159 4.182 4.340 0.002 0.000 0.231 152 R C 2.264 178.563 176.300 -0.001 0.000 1.119 152 R CA 1.107 57.207 56.100 0.000 0.000 0.970 152 R CB -0.366 29.933 30.300 -0.003 0.000 0.864 152 R HN 0.223 nan 8.270 nan 0.000 0.440 153 L N 0.698 121.920 121.223 -0.001 0.000 2.046 153 L HA -0.076 4.265 4.340 0.002 0.000 0.208 153 L C 2.170 179.040 176.870 -0.000 0.000 1.077 153 L CA 2.003 56.840 54.840 -0.005 0.000 0.747 153 L CB -0.683 41.373 42.059 -0.005 0.000 0.896 153 L HN 0.101 nan 8.230 nan 0.000 0.432 154 A N -1.010 121.814 122.820 0.007 0.000 1.902 154 A HA -0.265 4.057 4.320 0.002 0.000 0.217 154 A C 2.284 179.877 177.584 0.014 0.000 1.181 154 A CA 1.761 53.806 52.037 0.014 0.000 0.623 154 A CB -0.678 18.337 19.000 0.025 0.000 0.818 154 A HN 0.601 nan 8.150 nan 0.000 0.443 155 Q N -0.238 119.569 119.800 0.012 0.000 2.079 155 Q HA -0.162 4.179 4.340 0.002 0.000 0.200 155 Q C 2.163 178.161 176.000 -0.002 0.000 0.974 155 Q CA 2.075 57.882 55.803 0.007 0.000 0.840 155 Q CB -0.344 28.395 28.738 0.002 0.000 0.898 155 Q HN 0.756 nan 8.270 nan 0.000 0.430 156 Q N -0.621 119.176 119.800 -0.005 0.000 2.050 156 Q HA -0.144 4.198 4.340 0.002 0.000 0.202 156 Q C 2.069 178.063 176.000 -0.009 0.000 0.980 156 Q CA 1.473 57.270 55.803 -0.010 0.000 0.840 156 Q CB -0.297 28.433 28.738 -0.013 0.000 0.898 156 Q HN 0.504 nan 8.270 nan 0.000 0.424 157 A N 1.013 123.829 122.820 -0.007 0.000 1.930 157 A HA -0.057 4.264 4.320 0.002 0.000 0.217 157 A C 2.289 179.870 177.584 -0.004 0.000 1.175 157 A CA 1.445 53.478 52.037 -0.007 0.000 0.627 157 A CB -0.672 18.325 19.000 -0.006 0.000 0.815 157 A HN 0.389 nan 8.150 nan 0.000 0.443 158 A N -0.624 122.196 122.820 0.000 0.000 1.898 158 A HA -0.194 4.127 4.320 0.002 0.000 0.216 158 A C 2.123 179.705 177.584 -0.003 0.000 1.181 158 A CA 1.646 53.685 52.037 0.002 0.000 0.620 158 A CB -0.509 18.499 19.000 0.013 0.000 0.819 158 A HN 0.644 nan 8.150 nan 0.000 0.442 159 Q N -0.747 119.049 119.800 -0.007 0.000 2.083 159 Q HA -0.130 4.212 4.340 0.002 0.000 0.198 159 Q C 2.197 178.190 176.000 -0.011 0.000 0.969 159 Q CA 1.542 57.338 55.803 -0.011 0.000 0.838 159 Q CB -0.144 28.586 28.738 -0.015 0.000 0.900 159 Q HN 0.704 nan 8.270 nan 0.000 0.436 160 K N 0.402 120.796 120.400 -0.011 0.000 2.002 160 K HA -0.117 4.204 4.320 0.002 0.000 0.209 160 K C 1.475 178.069 176.600 -0.010 0.000 1.048 160 K CA 0.925 57.206 56.287 -0.011 0.000 0.930 160 K CB 0.177 32.670 32.500 -0.012 0.000 0.714 160 K HN 0.127 nan 8.250 nan 0.000 0.438 161 L N 1.425 122.642 121.223 -0.009 0.000 2.591 161 L HA 0.017 4.358 4.340 0.002 0.000 0.228 161 L C 0.288 177.153 176.870 -0.009 0.000 1.133 161 L CA 0.542 55.377 54.840 -0.009 0.000 0.880 161 L CB -1.484 40.570 42.059 -0.008 0.000 1.033 161 L HN 0.398 nan 8.230 nan 0.000 0.450 162 N N 0.601 119.296 118.700 -0.009 0.000 2.725 162 N HA -0.205 4.537 4.740 0.002 0.000 0.251 162 N C 0.081 175.585 175.510 -0.009 0.000 1.031 162 N CA 1.051 54.095 53.050 -0.009 0.000 0.720 162 N CB -0.591 37.890 38.487 -0.010 0.000 0.930 162 N HN 0.437 nan 8.380 nan 0.000 0.543 163 T N -2.143 112.407 114.554 -0.007 0.000 2.654 163 T HA 0.688 5.039 4.350 0.002 0.000 0.289 163 T C -1.126 173.572 174.700 -0.003 0.000 1.062 163 T CA -0.182 61.914 62.100 -0.007 0.000 1.041 163 T CB 1.170 70.034 68.868 -0.007 0.000 1.417 163 T HN -0.056 nan 8.240 nan 0.000 0.510 164 V N 2.953 122.864 119.914 -0.004 0.000 2.427 164 V HA 0.543 4.665 4.120 0.002 0.000 0.286 164 V C -0.482 175.614 176.094 0.004 0.000 1.034 164 V CA -0.761 61.541 62.300 0.003 0.000 0.893 164 V CB 1.340 33.159 31.823 -0.006 0.000 0.982 164 V HN 0.592 nan 8.190 nan 0.000 0.452 165 I N 4.176 124.753 120.570 0.012 0.000 2.378 165 I HA 0.604 4.775 4.170 0.002 0.000 0.291 165 I C 0.293 176.418 176.117 0.013 0.000 0.992 165 I CA -0.483 60.822 61.300 0.009 0.000 1.154 165 I CB 1.593 39.599 38.000 0.011 0.000 1.315 165 I HN 0.675 nan 8.210 nan 0.000 0.448 166 A N 8.260 131.081 122.820 0.002 0.000 2.328 166 A HA 0.668 4.990 4.320 0.002 0.000 0.318 166 A C -0.283 177.299 177.584 -0.004 0.000 1.347 166 A CA -0.464 51.572 52.037 -0.002 0.000 0.842 166 A CB 0.187 19.176 19.000 -0.018 0.000 1.148 166 A HN 0.630 nan 8.150 nan 0.000 0.499 167 I N 3.561 124.132 120.570 0.002 0.000 2.312 167 I HA 0.198 4.369 4.170 0.002 0.000 0.291 167 I C 0.697 176.812 176.117 -0.004 0.000 1.031 167 I CA -0.181 61.120 61.300 0.002 0.000 1.293 167 I CB 1.281 39.285 38.000 0.006 0.000 1.403 167 I HN 0.681 nan 8.210 nan 0.000 0.484 168 T N 2.663 117.215 114.554 -0.004 0.000 2.909 168 T HA 0.780 5.131 4.350 0.002 0.000 0.289 168 T C 0.230 174.929 174.700 -0.000 0.000 1.005 168 T CA -0.613 61.484 62.100 -0.005 0.000 1.084 168 T CB 2.073 70.939 68.868 -0.003 0.000 0.975 168 T HN 0.879 nan 8.240 nan 0.000 0.509 169 G N 1.035 109.834 108.800 -0.003 0.000 2.428 169 G HA2 0.348 4.310 3.960 0.002 0.000 0.304 169 G HA3 0.348 4.310 3.960 0.002 0.000 0.304 169 G C -0.127 174.770 174.900 -0.004 0.000 1.303 169 G CA -0.743 44.356 45.100 -0.001 0.000 0.825 169 G HN 0.529 nan 8.290 nan 0.000 0.484 170 E N -1.451 118.746 120.200 -0.004 0.000 2.160 170 E HA 0.011 4.363 4.350 0.002 0.000 0.195 170 E C 0.674 177.265 176.600 -0.015 0.000 0.991 170 E CA 1.081 57.480 56.400 -0.002 0.000 0.810 170 E CB 0.083 29.783 29.700 -0.000 0.000 0.742 170 E HN 0.162 nan 8.360 nan 0.000 0.466 171 V N 2.116 122.004 119.914 -0.043 0.000 2.448 171 V HA 0.145 4.266 4.120 0.002 0.000 0.295 171 V C -0.614 175.412 176.094 -0.113 0.000 1.025 171 V CA -0.824 61.394 62.300 -0.137 0.000 0.859 171 V CB 1.805 33.558 31.823 -0.118 0.000 0.988 171 V HN 0.022 nan 8.190 nan 0.000 0.431 172 D N 3.444 123.762 120.400 -0.137 0.000 2.177 172 D HA 0.455 5.097 4.640 0.002 0.000 0.247 172 D C -0.674 175.593 176.300 -0.055 0.000 1.063 172 D CA -0.163 53.795 54.000 -0.070 0.000 0.867 172 D CB 2.741 43.513 40.800 -0.047 0.000 1.168 172 D HN 0.244 nan 8.370 nan 0.000 0.445 173 V N 3.785 123.690 119.914 -0.015 0.000 2.357 173 V HA 0.304 4.425 4.120 0.002 0.000 0.284 173 V C 0.026 176.144 176.094 0.040 0.000 1.018 173 V CA -0.760 61.552 62.300 0.020 0.000 0.841 173 V CB 1.398 33.233 31.823 0.019 0.000 0.991 173 V HN 0.356 nan 8.190 nan 0.000 0.437 174 I N 3.874 124.493 120.570 0.082 0.000 2.474 174 I HA 0.897 5.069 4.170 0.002 0.000 0.294 174 I C 0.154 176.356 176.117 0.141 0.000 1.005 174 I CA -0.652 60.699 61.300 0.085 0.000 1.113 174 I CB 1.490 39.528 38.000 0.063 0.000 1.289 174 I HN 0.686 nan 8.210 nan 0.000 0.436 175 A N 4.919 127.802 122.820 0.105 0.000 2.549 175 A HA 0.759 5.080 4.320 0.002 0.000 0.297 175 A C -1.113 176.523 177.584 0.087 0.000 1.061 175 A CA -0.546 51.563 52.037 0.120 0.000 0.690 175 A CB 2.175 21.224 19.000 0.081 0.000 1.287 175 A HN 0.749 nan 8.150 nan 0.000 0.402 176 D N -0.065 120.397 120.400 0.104 0.000 2.650 176 D HA 0.432 5.074 4.640 0.002 0.000 0.255 176 D C 0.832 177.154 176.300 0.036 0.000 1.135 176 D CA 0.289 54.326 54.000 0.061 0.000 1.099 176 D CB -0.151 40.687 40.800 0.063 0.000 1.273 176 D HN 0.195 nan 8.370 nan 0.000 0.628 177 T N -0.767 113.794 114.554 0.011 0.000 2.803 177 T HA -0.098 4.253 4.350 0.002 0.000 0.269 177 T C 1.485 176.152 174.700 -0.053 0.000 1.052 177 T CA 2.349 64.439 62.100 -0.016 0.000 1.136 177 T CB -0.284 68.573 68.868 -0.019 0.000 0.864 177 T HN 0.563 nan 8.240 nan 0.000 0.467 178 S N -0.725 114.917 115.700 -0.097 0.000 2.549 178 S HA 0.192 4.663 4.470 0.002 0.000 0.225 178 S C 0.381 174.693 174.600 -0.480 0.000 1.039 178 S CA -0.584 57.444 58.200 -0.288 0.000 0.942 178 S CB 0.335 63.315 63.200 -0.366 0.000 0.881 178 S HN 0.498 nan 8.310 nan 0.000 0.503 179 H N 0.290 119.400 119.070 0.068 0.000 2.797 179 H HA 0.761 5.319 4.556 0.002 0.000 0.372 179 H C -1.319 174.078 175.328 0.116 0.000 1.168 179 H CA -0.709 55.393 56.048 0.090 0.000 1.163 179 H CB 2.097 31.976 29.762 0.196 0.000 1.778 179 H HN 0.002 nan 8.280 nan 0.000 0.551 180 V N 2.067 122.090 119.914 0.182 0.000 2.760 180 V HA 0.317 4.439 4.120 0.002 0.000 0.309 180 V C -1.317 174.813 176.094 0.061 0.000 1.077 180 V CA -0.792 61.599 62.300 0.152 0.000 0.910 180 V CB 1.853 33.713 31.823 0.062 0.000 1.008 180 V HN 0.603 nan 8.190 nan 0.000 0.424 181 Y N 0.995 121.343 120.300 0.080 0.000 2.553 181 Y HA 0.712 5.263 4.550 0.002 0.000 0.347 181 Y C 0.401 176.325 175.900 0.041 0.000 1.019 181 Y CA -0.788 57.354 58.100 0.070 0.000 1.032 181 Y CB 2.618 41.122 38.460 0.074 0.000 1.284 181 Y HN 0.709 nan 8.280 nan 0.000 0.466 182 T N 1.043 115.723 114.554 0.208 0.000 2.829 182 T HA 0.831 5.182 4.350 0.002 0.000 0.280 182 T C -1.093 173.617 174.700 0.017 0.000 0.999 182 T CA -0.816 61.321 62.100 0.063 0.000 0.983 182 T CB 0.903 69.811 68.868 0.066 0.000 0.968 182 T HN 0.479 nan 8.240 nan 0.000 0.446 183 L N 3.272 124.382 121.223 -0.188 0.000 2.365 183 L HA 0.506 4.847 4.340 0.002 0.000 0.273 183 L C -0.030 176.614 176.870 -0.377 0.000 1.000 183 L CA -1.063 53.705 54.840 -0.120 0.000 0.819 183 L CB 1.701 43.743 42.059 -0.028 0.000 1.284 183 L HN 0.783 nan 8.230 nan 0.000 0.418 184 H N 2.501 121.613 119.070 0.071 0.000 2.317 184 H HA 0.422 4.980 4.556 0.003 0.000 0.231 184 H C -1.115 174.263 175.328 0.084 0.000 1.442 184 H CA -0.385 55.705 56.048 0.070 0.000 1.336 184 H CB 0.641 30.443 29.762 0.066 0.000 1.533 184 H HN 0.669 nan 8.280 nan 0.000 0.522 185 N N 0.052 118.831 118.700 0.131 0.000 2.571 185 N HA 0.603 5.344 4.740 0.002 0.000 0.273 185 N C -0.216 175.358 175.510 0.107 0.000 1.340 185 N CA -0.236 52.893 53.050 0.132 0.000 0.789 185 N CB 2.829 41.395 38.487 0.131 0.000 1.514 185 N HN 0.533 nan 8.380 nan 0.000 0.499 186 G N -0.308 108.557 108.800 0.109 0.000 2.479 186 G HA2 0.056 4.018 3.960 0.002 0.000 0.686 186 G HA3 0.056 4.018 3.960 0.002 0.000 0.686 186 G C -1.944 173.028 174.900 0.119 0.000 1.295 186 G CA -0.834 44.338 45.100 0.120 0.000 0.922 186 G HN 0.870 nan 8.290 nan 0.000 0.582 187 H N -0.669 118.407 119.070 0.011 0.000 2.930 187 H HA 0.635 5.192 4.556 0.002 0.000 0.371 187 H C 1.228 176.499 175.328 -0.094 0.000 1.169 187 H CA -0.692 55.321 56.048 -0.059 0.000 1.157 187 H CB 1.656 31.353 29.762 -0.109 0.000 1.789 187 H HN 0.478 nan 8.280 nan 0.000 0.547 188 K N 2.601 122.775 120.400 -0.376 0.000 2.280 188 K HA -0.057 4.265 4.320 0.002 0.000 0.202 188 K C 1.494 178.038 176.600 -0.094 0.000 1.047 188 K CA 0.929 57.101 56.287 -0.191 0.000 0.942 188 K CB 0.078 32.431 32.500 -0.245 0.000 0.739 188 K HN 0.568 nan 8.250 nan 0.000 0.457 189 L N 0.836 122.047 121.223 -0.020 0.000 2.353 189 L HA -0.171 4.170 4.340 0.002 0.000 0.220 189 L C 1.912 178.577 176.870 -0.341 0.000 1.133 189 L CA 0.685 55.269 54.840 -0.425 0.000 0.798 189 L CB -0.268 41.048 42.059 -1.238 0.000 0.922 189 L HN 0.221 nan 8.230 nan 0.000 0.445 190 L N -0.513 120.666 121.223 -0.073 0.000 2.191 190 L HA -0.201 4.140 4.340 0.002 0.000 0.212 190 L C 2.631 179.573 176.870 0.120 0.000 1.103 190 L CA 1.738 56.701 54.840 0.206 0.000 0.769 190 L CB -0.847 41.367 42.059 0.257 0.000 0.908 190 L HN 0.452 nan 8.230 nan 0.000 0.438 191 T N -3.990 110.586 114.554 0.036 0.000 3.113 191 T HA -0.065 4.286 4.350 0.002 0.000 0.263 191 T C 1.524 176.229 174.700 0.007 0.000 1.143 191 T CA 0.483 62.595 62.100 0.021 0.000 1.090 191 T CB -0.056 68.810 68.868 -0.004 0.000 0.922 191 T HN 0.125 nan 8.240 nan 0.000 0.521 192 K N 0.866 121.267 120.400 0.002 0.000 2.358 192 K HA 0.344 4.665 4.320 0.002 0.000 0.197 192 K C -0.127 176.479 176.600 0.010 0.000 1.025 192 K CA 0.009 56.294 56.287 -0.003 0.000 1.104 192 K CB 0.933 33.419 32.500 -0.024 0.000 0.855 192 K HN 0.323 nan 8.250 nan 0.000 0.531 193 V N 1.693 121.624 119.914 0.027 0.000 2.378 193 V HA 0.132 4.253 4.120 0.002 0.000 0.288 193 V C 0.126 176.153 176.094 -0.111 0.000 1.016 193 V CA -0.851 61.413 62.300 -0.059 0.000 0.840 193 V CB 1.653 33.453 31.823 -0.038 0.000 0.994 193 V HN 0.044 nan 8.190 nan 0.000 0.431 194 T N 3.854 118.319 114.554 -0.148 0.000 2.902 194 T HA 0.429 4.781 4.350 0.002 0.000 0.301 194 T C 1.254 175.876 174.700 -0.130 0.000 1.012 194 T CA 1.532 63.571 62.100 -0.101 0.000 1.151 194 T CB 0.242 69.067 68.868 -0.072 0.000 0.946 194 T HN 1.579 nan 8.240 nan 0.000 0.542 195 G N 3.036 111.849 108.800 0.021 0.000 2.175 195 G HA2 -0.246 3.716 3.960 0.002 0.000 0.244 195 G HA3 -0.246 3.716 3.960 0.002 0.000 0.244 195 G C 1.208 176.307 174.900 0.333 0.000 0.982 195 G CA 0.494 45.700 45.100 0.176 0.000 0.641 195 G HN 1.187 nan 8.290 nan 0.000 0.527 196 A N 0.440 123.414 122.820 0.258 0.000 1.902 196 A HA 0.438 4.759 4.320 0.002 0.000 0.217 196 A C 2.148 179.912 177.584 0.300 0.000 1.181 196 A CA 2.352 54.644 52.037 0.424 0.000 0.623 196 A CB -0.796 18.409 19.000 0.341 0.000 0.818 196 A HN 1.905 nan 8.150 nan 0.000 0.443 200 L N 0.990 121.999 121.223 -0.356 0.000 2.042 200 L HA -0.062 4.279 4.340 0.002 0.000 0.210 200 L C 2.038 178.732 176.870 -0.293 0.000 1.076 200 L CA 2.990 57.452 54.840 -0.631 0.000 0.749 200 L CB -1.173 40.456 42.059 -0.715 0.000 0.893 200 L HN 0.415 nan 8.230 nan 0.000 0.432 201 T N -1.161 113.294 114.554 -0.166 0.000 2.788 201 T HA -0.143 4.209 4.350 0.002 0.000 0.268 201 T C 1.993 176.655 174.700 -0.062 0.000 1.044 201 T CA 1.581 63.625 62.100 -0.094 0.000 1.139 201 T CB -0.295 68.539 68.868 -0.058 0.000 0.867 201 T HN 0.372 nan 8.240 nan 0.000 0.454 202 S N 0.602 116.269 115.700 -0.055 0.000 2.402 202 S HA -0.030 4.441 4.470 0.002 0.000 0.229 202 S C 2.270 176.875 174.600 0.007 0.000 1.021 202 S CA 0.471 58.660 58.200 -0.018 0.000 0.974 202 S CB -0.310 62.882 63.200 -0.014 0.000 0.800 202 S HN 0.278 nan 8.310 nan 0.000 0.484 203 V N 1.316 121.218 119.914 -0.021 0.000 2.427 203 V HA -0.107 4.014 4.120 0.002 0.000 0.248 203 V C 2.245 178.427 176.094 0.148 0.000 1.051 203 V CA 1.219 63.563 62.300 0.073 0.000 1.048 203 V CB -0.623 31.205 31.823 0.009 0.000 0.666 203 V HN 0.328 nan 8.190 nan 0.000 0.456 204 V N 0.996 120.916 119.914 0.010 0.000 2.407 204 V HA -0.199 3.922 4.120 0.002 0.000 0.248 204 V C 2.597 178.754 176.094 0.105 0.000 1.055 204 V CA 2.174 64.486 62.300 0.020 0.000 1.049 204 V CB -1.296 30.500 31.823 -0.045 0.000 0.662 204 V HN 0.619 nan 8.190 nan 0.000 0.455 205 G N -0.472 108.371 108.800 0.072 0.000 2.418 205 G HA2 -0.198 3.763 3.960 0.002 0.000 0.217 205 G HA3 -0.198 3.763 3.960 0.002 0.000 0.217 205 G C 1.779 176.736 174.900 0.095 0.000 1.158 205 G CA 0.964 46.104 45.100 0.067 0.000 0.771 205 G HN 0.603 nan 8.290 nan 0.000 0.545 206 A N 0.275 123.170 122.820 0.125 0.000 1.940 206 A HA 0.097 4.419 4.320 0.002 0.000 0.219 206 A C 2.154 179.770 177.584 0.053 0.000 1.176 206 A CA 1.370 53.458 52.037 0.086 0.000 0.631 206 A CB -0.507 18.549 19.000 0.094 0.000 0.814 206 A HN 0.294 nan 8.150 nan 0.000 0.446 207 F N -0.687 119.273 119.950 0.017 0.000 2.206 207 F HA -0.122 4.407 4.527 0.002 0.000 0.298 207 F C 2.586 178.401 175.800 0.024 0.000 1.090 207 F CA 0.934 58.950 58.000 0.027 0.000 1.323 207 F CB -0.705 38.310 39.000 0.026 0.000 1.028 207 F HN 0.231 nan 8.300 nan 0.000 0.492 208 C N -0.274 119.135 119.300 0.181 0.000 2.432 208 C HA -0.031 4.430 4.460 0.002 0.000 0.282 208 C C 2.975 177.995 174.990 0.050 0.000 1.388 208 C CA 0.914 59.990 59.018 0.096 0.000 1.777 208 C CB -1.667 26.112 27.740 0.065 0.000 1.882 208 C HN 0.457 nan 8.230 nan 0.000 0.520 209 A N 0.356 123.197 122.820 0.035 0.000 2.119 209 A HA 0.055 4.376 4.320 0.002 0.000 0.217 209 A C 2.011 179.578 177.584 -0.028 0.000 1.153 209 A CA 1.907 53.945 52.037 0.000 0.000 0.692 209 A CB -0.265 18.734 19.000 -0.003 0.000 0.799 209 A HN 0.653 nan 8.150 nan 0.000 0.458 210 V N -3.555 116.348 119.914 -0.019 0.000 3.612 210 V HA 0.316 4.437 4.120 0.002 0.000 0.268 210 V C 0.193 176.295 176.094 0.015 0.000 1.365 210 V CA 0.609 62.894 62.300 -0.025 0.000 1.044 210 V CB 0.121 31.939 31.823 -0.008 0.000 0.820 210 V HN 0.279 nan 8.190 nan 0.000 0.444 211 E N 2.065 122.296 120.200 0.051 0.000 2.129 211 E HA 0.281 4.632 4.350 0.002 0.000 0.268 211 E C 1.329 177.964 176.600 0.060 0.000 0.900 211 E CA -0.299 56.154 56.400 0.087 0.000 0.755 211 E CB 1.276 31.072 29.700 0.161 0.000 1.117 211 E HN 0.424 nan 8.360 nan 0.000 0.410 212 E N 3.519 123.746 120.200 0.044 0.000 2.086 212 E HA -0.274 4.077 4.350 0.002 0.000 0.205 212 E C 0.255 176.844 176.600 -0.019 0.000 1.027 212 E CA 1.092 57.500 56.400 0.014 0.000 0.830 212 E CB -0.549 29.162 29.700 0.018 0.000 0.751 212 E HN 0.401 nan 8.360 nan 0.000 0.456 213 N N 2.379 121.051 118.700 -0.047 0.000 2.408 213 N HA 0.043 4.785 4.740 0.002 0.000 0.257 213 N C -1.697 173.732 175.510 -0.135 0.000 1.064 213 N CA -2.114 50.824 53.050 -0.187 0.000 0.952 213 N CB 1.374 39.554 38.487 -0.513 0.000 1.093 213 N HN -0.182 nan 8.380 nan 0.000 0.490 214 P HA -0.163 nan 4.420 nan 0.000 0.220 214 P C 1.479 178.747 177.300 -0.053 0.000 1.148 214 P CA 0.513 63.585 63.100 -0.047 0.000 0.803 214 P CB 0.542 32.220 31.700 -0.037 0.000 0.782 215 L N -0.713 120.429 121.223 -0.135 0.000 2.027 215 L HA -0.026 4.315 4.340 0.002 0.000 0.206 215 L C 2.612 179.499 176.870 0.029 0.000 1.074 215 L CA 1.679 56.464 54.840 -0.091 0.000 0.745 215 L CB -1.420 40.551 42.059 -0.147 0.000 0.898 215 L HN -0.185 nan 8.230 nan 0.000 0.433 216 F N -0.667 119.231 119.950 -0.086 0.000 2.186 216 F HA -0.158 4.371 4.527 0.003 0.000 0.299 216 F C 2.491 178.266 175.800 -0.042 0.000 1.090 216 F CA 0.293 58.233 58.000 -0.100 0.000 1.307 216 F CB -0.602 38.366 39.000 -0.054 0.000 1.019 216 F HN 0.246 nan 8.300 nan 0.000 0.489 217 A N 0.719 123.655 122.820 0.193 0.000 1.883 217 A HA -0.191 4.130 4.320 0.002 0.000 0.217 217 A C 2.391 180.015 177.584 0.067 0.000 1.186 217 A CA 1.932 54.085 52.037 0.193 0.000 0.624 217 A CB -1.209 17.889 19.000 0.163 0.000 0.822 217 A HN 0.334 nan 8.150 nan 0.000 0.444 218 A N -0.247 122.580 122.820 0.011 0.000 1.877 218 A HA -0.093 4.229 4.320 0.002 0.000 0.216 218 A C 2.152 179.665 177.584 -0.118 0.000 1.186 218 A CA 1.586 53.586 52.037 -0.061 0.000 0.620 218 A CB -0.643 18.334 19.000 -0.039 0.000 0.822 218 A HN 0.504 nan 8.150 nan 0.000 0.443 219 I N -0.260 120.255 120.570 -0.092 0.000 2.179 219 I HA -0.296 3.876 4.170 0.002 0.000 0.242 219 I C 2.982 179.006 176.117 -0.155 0.000 1.088 219 I CA 1.122 62.345 61.300 -0.128 0.000 1.357 219 I CB -0.322 37.561 38.000 -0.195 0.000 1.051 219 I HN 0.363 nan 8.210 nan 0.000 0.409 220 A N 0.630 123.362 122.820 -0.148 0.000 1.902 220 A HA -0.170 4.151 4.320 0.002 0.000 0.217 220 A C 2.522 179.706 177.584 -0.667 0.000 1.181 220 A CA 1.904 53.824 52.037 -0.195 0.000 0.623 220 A CB -0.855 18.195 19.000 0.083 0.000 0.818 220 A HN 0.439 nan 8.150 nan 0.000 0.443 221 A N 0.112 122.323 122.820 -1.016 0.000 1.845 221 A HA -0.095 4.226 4.320 0.002 0.000 0.215 221 A C 2.118 179.397 177.584 -0.509 0.000 1.195 221 A CA 1.576 52.837 52.037 -1.293 0.000 0.616 221 A CB -0.722 17.834 19.000 -0.739 0.000 0.832 221 A HN 0.477 nan 8.150 nan 0.000 0.443 222 I N -0.001 120.396 120.570 -0.289 0.000 2.264 222 I HA -0.253 3.919 4.170 0.002 0.000 0.248 222 I C 2.688 178.791 176.117 -0.023 0.000 1.111 222 I CA 1.464 62.695 61.300 -0.115 0.000 1.382 222 I CB -0.268 37.679 38.000 -0.088 0.000 1.060 222 I HN 0.247 nan 8.210 nan 0.000 0.418 223 S N 0.187 115.846 115.700 -0.069 0.000 2.345 223 S HA -0.151 4.320 4.470 0.002 0.000 0.220 223 S C 2.214 176.835 174.600 0.035 0.000 1.031 223 S CA 1.656 59.857 58.200 0.001 0.000 0.996 223 S CB -0.202 62.992 63.200 -0.011 0.000 0.882 223 S HN 0.377 nan 8.310 nan 0.000 0.445 224 S N 0.404 116.096 115.700 -0.014 0.000 2.370 224 S HA -0.122 4.349 4.470 0.002 0.000 0.226 224 S C 1.642 176.309 174.600 0.111 0.000 1.033 224 S CA 1.293 59.532 58.200 0.064 0.000 1.011 224 S CB -0.449 62.812 63.200 0.102 0.000 0.852 224 S HN 0.606 nan 8.310 nan 0.000 0.457 225 Y N 2.184 122.461 120.300 -0.039 0.000 2.200 225 Y HA -0.000 4.551 4.550 0.003 0.000 0.290 225 Y C 2.434 178.355 175.900 0.035 0.000 1.137 225 Y CA 1.245 59.346 58.100 0.002 0.000 1.163 225 Y CB -0.885 37.564 38.460 -0.019 0.000 0.988 225 Y HN 0.235 nan 8.280 nan 0.000 0.518 226 G N -0.719 108.189 108.800 0.181 0.000 2.422 226 G HA2 -0.222 3.740 3.960 0.002 0.000 0.218 226 G HA3 -0.222 3.740 3.960 0.002 0.000 0.218 226 G C 1.677 176.609 174.900 0.053 0.000 1.146 226 G CA 1.275 46.444 45.100 0.116 0.000 0.769 226 G HN 0.350 nan 8.290 nan 0.000 0.547 227 V N 1.516 121.468 119.914 0.063 0.000 2.307 227 V HA -0.118 4.004 4.120 0.002 0.000 0.245 227 V C 3.330 179.410 176.094 -0.023 0.000 1.045 227 V CA 1.991 64.322 62.300 0.051 0.000 1.024 227 V CB -0.846 31.048 31.823 0.118 0.000 0.651 227 V HN 0.467 nan 8.190 nan 0.000 0.449 228 A N 0.023 122.818 122.820 -0.042 0.000 1.908 228 A HA -0.151 4.170 4.320 0.002 0.000 0.218 228 A C 2.422 179.925 177.584 -0.134 0.000 1.181 228 A CA 2.197 54.176 52.037 -0.095 0.000 0.627 228 A CB -0.792 18.136 19.000 -0.119 0.000 0.818 228 A HN 0.579 nan 8.150 nan 0.000 0.445 229 A N -0.817 121.913 122.820 -0.150 0.000 1.902 229 A HA -0.211 4.110 4.320 0.002 0.000 0.217 229 A C 2.134 179.761 177.584 0.073 0.000 1.181 229 A CA 1.696 53.720 52.037 -0.022 0.000 0.623 229 A CB -0.561 18.443 19.000 0.006 0.000 0.818 229 A HN 0.657 nan 8.150 nan 0.000 0.443 230 Q N -0.475 119.325 119.800 -0.000 0.000 2.050 230 Q HA -0.071 4.271 4.340 0.002 0.000 0.202 230 Q C 2.081 177.989 176.000 -0.153 0.000 0.980 230 Q CA 1.449 57.218 55.803 -0.057 0.000 0.840 230 Q CB -0.314 28.352 28.738 -0.120 0.000 0.898 230 Q HN 0.675 nan 8.270 nan 0.000 0.424 231 L N 0.000 121.120 121.223 -0.173 0.000 2.131 231 L HA -0.161 4.180 4.340 0.002 0.000 0.210 231 L C 2.441 179.244 176.870 -0.112 0.000 1.092 231 L CA 0.854 55.588 54.840 -0.177 0.000 0.759 231 L CB -0.521 41.451 42.059 -0.145 0.000 0.903 231 L HN 0.222 nan 8.230 nan 0.000 0.435 232 A N -0.014 122.760 122.820 -0.077 0.000 1.929 232 A HA -0.077 4.245 4.320 0.002 0.000 0.216 232 A C 2.535 180.150 177.584 0.051 0.000 1.176 232 A CA 1.440 53.443 52.037 -0.057 0.000 0.628 232 A CB -0.561 18.326 19.000 -0.188 0.000 0.816 232 A HN 0.369 nan 8.150 nan 0.000 0.444 233 A N -0.839 122.013 122.820 0.053 0.000 1.933 233 A HA -0.160 4.162 4.320 0.002 0.000 0.218 233 A C 2.095 179.568 177.584 -0.185 0.000 1.175 233 A CA 1.615 53.525 52.037 -0.213 0.000 0.628 233 A CB -0.417 18.012 19.000 -0.952 0.000 0.814 233 A HN 0.490 nan 8.150 nan 0.000 0.444 234 Q N -0.294 119.418 119.800 -0.146 0.000 2.050 234 Q HA -0.180 4.162 4.340 0.002 0.000 0.202 234 Q C 2.118 178.077 176.000 -0.070 0.000 0.980 234 Q CA 1.433 57.169 55.803 -0.111 0.000 0.840 234 Q CB -0.523 28.136 28.738 -0.131 0.000 0.898 234 Q HN 0.666 nan 8.270 nan 0.000 0.424 235 Q N -0.099 119.666 119.800 -0.058 0.000 2.119 235 Q HA -0.043 4.298 4.340 0.002 0.000 0.201 235 Q C 2.052 178.040 176.000 -0.019 0.000 0.972 235 Q CA 1.313 57.095 55.803 -0.036 0.000 0.847 235 Q CB -0.477 28.238 28.738 -0.038 0.000 0.903 235 Q HN 0.394 nan 8.270 nan 0.000 0.433 236 T N 0.946 115.499 114.554 -0.003 0.000 2.833 236 T HA -0.001 4.351 4.350 0.002 0.000 0.269 236 T C 1.240 175.937 174.700 -0.005 0.000 1.054 236 T CA 0.977 63.089 62.100 0.020 0.000 1.135 236 T CB -0.251 68.672 68.868 0.092 0.000 0.869 236 T HN 0.538 nan 8.240 nan 0.000 0.466 237 A N 2.314 125.117 122.820 -0.028 0.000 5.391 237 A HA -0.290 4.032 4.320 0.002 0.000 0.315 237 A C 1.038 178.609 177.584 -0.021 0.000 1.874 237 A CA 1.840 53.861 52.037 -0.026 0.000 0.714 237 A CB -1.618 17.372 19.000 -0.015 0.000 1.335 237 A HN 0.638 nan 8.150 nan 0.000 0.382 238 D N -0.117 120.277 120.400 -0.011 0.000 2.427 238 D HA 0.265 4.906 4.640 0.002 0.000 0.224 238 D C 0.938 177.236 176.300 -0.004 0.000 1.157 238 D CA 0.597 54.591 54.000 -0.009 0.000 0.828 238 D CB 0.010 40.806 40.800 -0.006 0.000 0.974 238 D HN 0.676 nan 8.370 nan 0.000 0.498 239 K N 0.398 120.798 120.400 0.001 0.000 2.097 239 K HA 0.230 4.552 4.320 0.002 0.000 0.205 239 K C 1.129 177.736 176.600 0.011 0.000 1.050 239 K CA 1.065 57.357 56.287 0.007 0.000 0.938 239 K CB -0.014 32.493 32.500 0.012 0.000 0.718 239 K HN 0.359 nan 8.250 nan 0.000 0.442 240 G N -0.436 108.373 108.800 0.015 0.000 2.354 240 G HA2 -0.111 3.851 3.960 0.002 0.000 0.582 240 G HA3 -0.111 3.851 3.960 0.002 0.000 0.582 240 G C -2.562 172.366 174.900 0.048 0.000 1.316 240 G CA -0.558 44.552 45.100 0.017 0.000 0.995 240 G HN -0.157 nan 8.290 nan 0.000 0.573 241 P HA 0.002 nan 4.420 nan 0.000 0.223 241 P C 1.814 179.176 177.300 0.104 0.000 1.151 241 P CA 1.893 65.045 63.100 0.087 0.000 0.787 241 P CB -0.121 31.600 31.700 0.035 0.000 0.788 242 G N 0.404 109.237 108.800 0.054 0.000 2.404 242 G HA2 -0.181 3.780 3.960 0.002 0.000 0.215 242 G HA3 -0.181 3.780 3.960 0.002 0.000 0.215 242 G C 1.753 176.675 174.900 0.037 0.000 1.174 242 G CA 0.713 45.832 45.100 0.031 0.000 0.780 242 G HN 0.221 nan 8.290 nan 0.000 0.537 243 S N 0.291 116.020 115.700 0.048 0.000 2.383 243 S HA -0.061 4.411 4.470 0.002 0.000 0.227 243 S C 1.863 176.491 174.600 0.046 0.000 1.026 243 S CA 0.890 59.112 58.200 0.036 0.000 0.981 243 S CB -0.326 62.895 63.200 0.034 0.000 0.818 243 S HN 0.390 nan 8.310 nan 0.000 0.472 244 F N 2.544 122.467 119.950 -0.044 0.000 2.102 244 F HA -0.141 4.387 4.527 0.002 0.000 0.298 244 F C 2.520 178.304 175.800 -0.028 0.000 1.105 244 F CA 1.823 59.789 58.000 -0.056 0.000 1.239 244 F CB -0.683 38.276 39.000 -0.069 0.000 0.991 244 F HN 0.175 nan 8.300 nan 0.000 0.474 245 Q N 0.224 119.967 119.800 -0.095 0.000 2.077 245 Q HA -0.224 4.117 4.340 0.002 0.000 0.206 245 Q C 2.149 178.080 176.000 -0.115 0.000 0.989 245 Q CA 2.253 57.967 55.803 -0.149 0.000 0.853 245 Q CB -0.209 28.485 28.738 -0.073 0.000 0.907 245 Q HN 0.428 nan 8.270 nan 0.000 0.418 246 I N 1.034 121.558 120.570 -0.078 0.000 2.252 246 I HA -0.191 3.981 4.170 0.002 0.000 0.245 246 I C 2.292 178.344 176.117 -0.108 0.000 1.102 246 I CA 1.185 62.453 61.300 -0.053 0.000 1.385 246 I CB -1.255 36.728 38.000 -0.028 0.000 1.064 246 I HN 0.287 nan 8.210 nan 0.000 0.414 247 E N 0.639 120.738 120.200 -0.167 0.000 2.106 247 E HA -0.196 4.156 4.350 0.002 0.000 0.192 247 E C 2.162 178.600 176.600 -0.270 0.000 0.984 247 E CA 0.787 57.075 56.400 -0.186 0.000 0.806 247 E CB -0.384 29.224 29.700 -0.154 0.000 0.750 247 E HN 0.314 nan 8.360 nan 0.000 0.458 248 L N 0.788 121.732 121.223 -0.466 0.000 2.012 248 L HA -0.159 4.183 4.340 0.002 0.000 0.210 248 L C 2.228 178.963 176.870 -0.226 0.000 1.073 248 L CA 1.519 56.086 54.840 -0.456 0.000 0.748 248 L CB -0.626 41.063 42.059 -0.616 0.000 0.891 248 L HN 0.088 nan 8.230 nan 0.000 0.431 249 L N -0.461 120.677 121.223 -0.141 0.000 2.083 249 L HA -0.204 4.137 4.340 0.002 0.000 0.209 249 L C 2.366 179.185 176.870 -0.086 0.000 1.083 249 L CA 1.103 55.887 54.840 -0.094 0.000 0.752 249 L CB -0.845 41.188 42.059 -0.043 0.000 0.899 249 L HN 0.379 nan 8.230 nan 0.000 0.433 250 N N 0.104 118.750 118.700 -0.089 0.000 2.084 250 N HA -0.155 4.586 4.740 0.002 0.000 0.190 250 N C 1.788 177.257 175.510 -0.069 0.000 1.030 250 N CA 1.134 54.142 53.050 -0.069 0.000 0.849 250 N CB -0.170 38.277 38.487 -0.067 0.000 1.012 250 N HN 0.159 nan 8.380 nan 0.000 0.423 251 K N 1.006 121.350 120.400 -0.095 0.000 2.211 251 K HA 0.052 4.374 4.320 0.002 0.000 0.203 251 K C 2.065 178.628 176.600 -0.061 0.000 1.050 251 K CA 0.256 56.494 56.287 -0.082 0.000 0.945 251 K CB -0.420 32.014 32.500 -0.110 0.000 0.732 251 K HN 0.271 nan 8.250 nan 0.000 0.451 252 L N 0.485 121.666 121.223 -0.071 0.000 2.201 252 L HA -0.129 4.212 4.340 0.002 0.000 0.212 252 L C 2.510 179.377 176.870 -0.005 0.000 1.105 252 L CA 0.898 55.723 54.840 -0.026 0.000 0.775 252 L CB -0.268 41.775 42.059 -0.027 0.000 0.913 252 L HN 0.123 nan 8.230 nan 0.000 0.440 253 S N -0.948 114.738 115.700 -0.023 0.000 2.404 253 S HA -0.110 4.361 4.470 0.002 0.000 0.223 253 S C 1.985 176.580 174.600 -0.009 0.000 1.040 253 S CA 1.377 59.567 58.200 -0.016 0.000 0.957 253 S CB -0.042 63.143 63.200 -0.025 0.000 0.826 253 S HN 0.563 nan 8.310 nan 0.000 0.491 254 T N -0.729 113.816 114.554 -0.014 0.000 3.065 254 T HA 0.283 4.635 4.350 0.002 0.000 0.252 254 T C 0.660 175.363 174.700 0.005 0.000 1.099 254 T CA 0.086 62.182 62.100 -0.007 0.000 1.063 254 T CB -0.381 68.479 68.868 -0.013 0.000 0.948 254 T HN 0.155 nan 8.240 nan 0.000 0.506 255 V N 4.235 124.155 119.914 0.009 0.000 2.694 255 V HA 0.371 4.493 4.120 0.002 0.000 0.306 255 V C 0.689 176.809 176.094 0.044 0.000 1.054 255 V CA 0.572 62.889 62.300 0.028 0.000 1.161 255 V CB 0.498 32.342 31.823 0.034 0.000 0.916 255 V HN 0.818 nan 8.190 nan 0.000 0.490 256 T N 2.196 116.783 114.554 0.054 0.000 2.937 256 T HA 0.435 4.787 4.350 0.002 0.000 0.283 256 T C 0.896 175.636 174.700 0.066 0.000 1.012 256 T CA -0.320 61.811 62.100 0.052 0.000 0.997 256 T CB 1.424 70.319 68.868 0.045 0.000 1.136 256 T HN 0.687 nan 8.240 nan 0.000 0.551 257 E N 0.171 120.403 120.200 0.054 0.000 2.085 257 E HA -0.214 4.137 4.350 0.002 0.000 0.194 257 E C 2.135 178.769 176.600 0.057 0.000 0.994 257 E CA 1.503 57.936 56.400 0.055 0.000 0.801 257 E CB -0.080 29.642 29.700 0.037 0.000 0.743 257 E HN 0.646 nan 8.360 nan 0.000 0.453 258 Q N 0.750 120.581 119.800 0.051 0.000 2.084 258 Q HA -0.173 4.169 4.340 0.002 0.000 0.202 258 Q C 1.780 177.829 176.000 0.082 0.000 0.978 258 Q CA 1.433 57.266 55.803 0.050 0.000 0.844 258 Q CB -0.106 28.658 28.738 0.043 0.000 0.898 258 Q HN 0.219 nan 8.270 nan 0.000 0.426 259 D N -0.360 120.111 120.400 0.119 0.000 2.117 259 D HA -0.115 4.526 4.640 0.002 0.000 0.197 259 D C 1.900 178.334 176.300 0.224 0.000 0.987 259 D CA 1.071 55.196 54.000 0.208 0.000 0.829 259 D CB -0.097 40.804 40.800 0.167 0.000 0.961 259 D HN 0.090 nan 8.370 nan 0.000 0.460 260 V N 0.905 120.907 119.914 0.147 0.000 2.358 260 V HA -0.236 3.886 4.120 0.002 0.000 0.246 260 V C 2.454 178.606 176.094 0.098 0.000 1.047 260 V CA 1.522 63.902 62.300 0.133 0.000 1.035 260 V CB -0.501 31.387 31.823 0.109 0.000 0.658 260 V HN 0.177 nan 8.190 nan 0.000 0.452 261 Q N -0.260 119.576 119.800 0.060 0.000 2.124 261 Q HA -0.228 4.113 4.340 0.002 0.000 0.202 261 Q C 2.220 178.200 176.000 -0.033 0.000 0.977 261 Q CA 1.823 57.635 55.803 0.014 0.000 0.850 261 Q CB -0.130 28.609 28.738 0.002 0.000 0.901 261 Q HN 0.706 nan 8.270 nan 0.000 0.429 262 E N -1.119 119.048 120.200 -0.056 0.000 2.158 262 E HA -0.117 4.234 4.350 0.002 0.000 0.191 262 E C 0.937 177.263 176.600 -0.456 0.000 0.982 262 E CA 0.697 56.934 56.400 -0.271 0.000 0.823 262 E CB 0.157 29.668 29.700 -0.314 0.000 0.766 262 E HN 0.444 nan 8.360 nan 0.000 0.468 263 W N 0.281 121.597 121.300 0.026 0.000 2.868 263 W HA 0.385 5.046 4.660 0.002 0.000 0.320 263 W C 0.313 176.857 176.519 0.042 0.000 1.076 263 W CA -0.457 56.908 57.345 0.033 0.000 1.576 263 W CB 0.724 30.205 29.460 0.035 0.000 1.030 263 W HN -0.168 nan 8.180 nan 0.000 0.558 264 A N 0.924 123.868 122.820 0.207 0.000 2.409 264 A HA 0.532 4.853 4.320 0.002 0.000 0.262 264 A C 0.034 177.693 177.584 0.124 0.000 1.113 264 A CA 0.444 52.574 52.037 0.154 0.000 0.790 264 A CB 0.115 19.178 19.000 0.105 0.000 1.046 264 A HN 0.005 nan 8.150 nan 0.000 0.496 265 T N 3.974 118.621 114.554 0.155 0.000 2.893 265 T HA 0.491 4.842 4.350 0.002 0.000 0.324 265 T C -0.333 174.499 174.700 0.220 0.000 1.082 265 T CA 0.185 62.383 62.100 0.164 0.000 0.983 265 T CB -0.271 68.708 68.868 0.185 0.000 1.005 265 T HN 0.454 nan 8.240 nan 0.000 0.475 266 I N 2.782 123.452 120.570 0.167 0.000 2.389 266 I HA 0.456 4.627 4.170 0.002 0.000 0.288 266 I C -0.070 176.180 176.117 0.221 0.000 0.999 266 I CA -0.775 60.640 61.300 0.192 0.000 1.129 266 I CB 1.879 39.952 38.000 0.120 0.000 1.288 266 I HN 0.383 nan 8.210 nan 0.000 0.444 267 E N 5.035 125.404 120.200 0.281 0.000 2.216 267 E HA 0.346 4.698 4.350 0.002 0.000 0.260 267 E C -0.663 176.000 176.600 0.105 0.000 0.880 267 E CA -0.765 55.749 56.400 0.190 0.000 0.765 267 E CB 1.662 31.472 29.700 0.183 0.000 1.174 267 E HN 0.343 nan 8.360 nan 0.000 0.417 268 R N 3.094 123.539 120.500 -0.092 0.000 2.347 268 R HA 0.310 4.651 4.340 0.002 0.000 0.304 268 R C -0.489 175.661 176.300 -0.250 0.000 1.072 268 R CA -0.278 55.505 56.100 -0.527 0.000 0.980 268 R CB 0.413 30.370 30.300 -0.572 0.000 0.986 268 R HN 0.310 nan 8.270 nan 0.000 0.448 269 V N 0.000 119.780 119.914 -0.224 0.000 2.409 269 V HA 0.000 4.121 4.120 0.002 0.000 0.244 269 V CA 0.000 62.246 62.300 -0.090 0.000 1.235 269 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 269 V HN 0.000 nan 8.190 nan 0.000 0.556