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 1esq_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMDAQSAAKC LTAVRRHSPL VHSITNNVVT NFTANGLLAL GASPVMAYAK DATA SEQUENCE EEVADMAKIA GALVLNIGTL SKESVEAMII AGKSANEHGV PVILDPVGAG DATA SEQUENCE ATPFRTESAR DIIREVRLAA IRGNAAEIAH TVGVTXXXXX XXXXXXXXXD DATA SEQUENCE IIRLAQQAAQ KLNTVIAITG EVDVIADTSH VYTLHNGHKL LTKVTGAGSL DATA SEQUENCE LTSVVGAFCA VEENPLFAAI AAISSYGVAA QLAAQQTADK GPGSFQIELL DATA SEQUENCE NKLSTVTEQD VQEWATIERV TV 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.497 174.600 -0.172 0.000 1.055 0 S CA 0.000 58.215 58.200 0.025 0.000 1.107 0 S CB 0.000 nan 63.200 nan 0.000 0.593 1 M N 3.383 122.895 119.600 -0.147 0.000 2.326 1 M HA 0.678 5.160 4.480 0.003 0.000 0.306 1 M C -2.079 174.149 176.300 -0.120 0.000 1.054 1 M CA -0.515 54.532 55.300 -0.421 0.000 0.922 1 M CB 1.922 34.017 32.600 -0.841 0.000 1.632 1 M HN 0.424 nan 8.290 nan 0.000 0.436 2 D N 3.456 123.776 120.400 -0.132 0.000 2.744 2 D HA 0.564 5.206 4.640 0.003 0.000 0.304 2 D C 0.227 176.506 176.300 -0.034 0.000 1.179 2 D CA -0.133 53.845 54.000 -0.037 0.000 1.024 2 D CB 0.454 41.247 40.800 -0.012 0.000 1.453 2 D HN 0.615 nan 8.370 nan 0.000 0.529 3 A N -0.136 122.688 122.820 0.006 0.000 1.892 3 A HA -0.281 4.041 4.320 0.003 0.000 0.218 3 A C 2.125 179.721 177.584 0.021 0.000 1.188 3 A CA 2.772 54.824 52.037 0.025 0.000 0.631 3 A CB -1.166 17.860 19.000 0.044 0.000 0.822 3 A HN 0.698 nan 8.150 nan 0.000 0.447 4 Q N -0.421 119.386 119.800 0.010 0.000 2.096 4 Q HA -0.171 4.171 4.340 0.003 0.000 0.204 4 Q C 2.216 178.219 176.000 0.005 0.000 0.982 4 Q CA 2.061 57.871 55.803 0.012 0.000 0.850 4 Q CB -0.175 28.566 28.738 0.004 0.000 0.901 4 Q HN 0.606 nan 8.270 nan 0.000 0.422 5 S N 0.129 115.814 115.700 -0.025 0.000 2.371 5 S HA -0.090 4.382 4.470 0.003 0.000 0.224 5 S C 1.931 176.530 174.600 -0.002 0.000 1.029 5 S CA 0.759 58.936 58.200 -0.039 0.000 0.978 5 S CB -0.378 62.747 63.200 -0.126 0.000 0.833 5 S HN 0.590 nan 8.310 nan 0.000 0.466 6 A N 2.012 124.828 122.820 -0.006 0.000 1.859 6 A HA -0.070 4.251 4.320 0.003 0.000 0.217 6 A C 2.393 180.049 177.584 0.121 0.000 1.198 6 A CA 2.027 54.091 52.037 0.045 0.000 0.629 6 A CB -1.364 17.645 19.000 0.015 0.000 0.830 6 A HN 0.544 nan 8.150 nan 0.000 0.446 7 A N -0.781 122.094 122.820 0.091 0.000 1.978 7 A HA -0.178 4.144 4.320 0.003 0.000 0.220 7 A C 2.046 179.684 177.584 0.089 0.000 1.170 7 A CA 1.921 54.019 52.037 0.102 0.000 0.636 7 A CB -0.382 18.664 19.000 0.077 0.000 0.810 7 A HN 0.412 nan 8.150 nan 0.000 0.448 8 K N -0.385 120.055 120.400 0.067 0.000 2.097 8 K HA -0.124 4.197 4.320 0.003 0.000 0.206 8 K C 2.057 178.690 176.600 0.055 0.000 1.049 8 K CA 1.391 57.708 56.287 0.049 0.000 0.933 8 K CB -1.039 31.483 32.500 0.036 0.000 0.717 8 K HN 0.594 nan 8.250 nan 0.000 0.442 9 C N 1.198 120.561 119.300 0.105 0.000 2.440 9 C HA -0.018 4.444 4.460 0.003 0.000 0.278 9 C C 2.758 177.700 174.990 -0.080 0.000 1.295 9 C CA 0.111 59.184 59.018 0.091 0.000 1.738 9 C CB -0.909 27.020 27.740 0.316 0.000 1.987 9 C HN 0.444 nan 8.230 nan 0.000 0.492 10 L N 0.792 122.068 121.223 0.087 0.000 2.013 10 L HA -0.219 4.123 4.340 0.003 0.000 0.212 10 L C 2.578 179.392 176.870 -0.095 0.000 1.073 10 L CA 2.109 56.948 54.840 -0.001 0.000 0.753 10 L CB -0.752 41.416 42.059 0.181 0.000 0.890 10 L HN 0.409 nan 8.230 nan 0.000 0.432 11 T N -0.016 114.516 114.554 -0.036 0.000 2.708 11 T HA -0.180 4.172 4.350 0.003 0.000 0.266 11 T C 1.917 176.566 174.700 -0.086 0.000 1.037 11 T CA 1.289 63.359 62.100 -0.050 0.000 1.146 11 T CB -0.419 68.435 68.868 -0.024 0.000 0.865 11 T HN 0.559 nan 8.240 nan 0.000 0.435 12 A N 1.145 123.923 122.820 -0.071 0.000 1.883 12 A HA -0.091 4.231 4.320 0.003 0.000 0.217 12 A C 2.616 180.179 177.584 -0.035 0.000 1.186 12 A CA 1.631 53.657 52.037 -0.018 0.000 0.624 12 A CB -1.193 17.827 19.000 0.034 0.000 0.822 12 A HN 0.345 nan 8.150 nan 0.000 0.444 13 V N -0.013 119.780 119.914 -0.202 0.000 2.233 13 V HA -0.330 3.792 4.120 0.003 0.000 0.247 13 V C 2.652 178.671 176.094 -0.125 0.000 1.050 13 V CA 2.487 64.648 62.300 -0.231 0.000 1.010 13 V CB -0.855 30.674 31.823 -0.490 0.000 0.637 13 V HN 0.567 nan 8.190 nan 0.000 0.444 14 R N -0.556 119.866 120.500 -0.129 0.000 2.105 14 R HA -0.203 4.139 4.340 0.003 0.000 0.239 14 R C 2.504 178.738 176.300 -0.110 0.000 1.135 14 R CA 1.819 57.863 56.100 -0.094 0.000 0.967 14 R CB -0.423 29.831 30.300 -0.075 0.000 0.861 14 R HN 0.461 nan 8.270 nan 0.000 0.442 15 R N 0.025 120.426 120.500 -0.165 0.000 2.066 15 R HA -0.130 4.212 4.340 0.003 0.000 0.232 15 R C 1.750 177.858 176.300 -0.319 0.000 1.131 15 R CA 1.517 57.451 56.100 -0.277 0.000 0.955 15 R CB -0.048 30.001 30.300 -0.418 0.000 0.851 15 R HN 0.385 nan 8.270 nan 0.000 0.432 16 H N -0.723 118.311 119.070 -0.062 0.000 2.525 16 H HA 0.072 4.630 4.556 0.003 0.000 0.275 16 H C 0.571 175.867 175.328 -0.052 0.000 0.984 16 H CA 0.898 56.914 56.048 -0.053 0.000 1.264 16 H CB 0.240 29.969 29.762 -0.055 0.000 1.432 16 H HN 0.191 nan 8.280 nan 0.000 0.549 17 S N 1.802 117.519 115.700 0.029 0.000 3.405 17 S HA -0.096 4.376 4.470 0.003 0.000 0.373 17 S C -2.363 172.244 174.600 0.011 0.000 0.939 17 S CA -0.360 57.839 58.200 -0.001 0.000 1.295 17 S CB -0.738 62.453 63.200 -0.015 0.000 0.919 17 S HN 0.369 nan 8.310 nan 0.000 0.535 18 P HA 0.136 nan 4.420 nan 0.000 0.266 18 P C -0.043 177.256 177.300 -0.002 0.000 1.195 18 P CA -0.515 62.587 63.100 0.002 0.000 0.768 18 P CB 0.585 32.278 31.700 -0.011 0.000 0.838 19 L N 4.849 126.070 121.223 -0.002 0.000 2.342 19 L HA 0.131 4.473 4.340 0.003 0.000 0.285 19 L C -0.443 176.438 176.870 0.018 0.000 1.095 19 L CA -0.142 54.696 54.840 -0.003 0.000 0.843 19 L CB 0.084 42.133 42.059 -0.017 0.000 1.201 19 L HN 0.072 nan 8.230 nan 0.000 0.445 20 V N 5.777 125.707 119.914 0.028 0.000 2.348 20 V HA 0.176 4.298 4.120 0.003 0.000 0.270 20 V C 0.167 176.324 176.094 0.104 0.000 1.037 20 V CA -0.545 61.787 62.300 0.054 0.000 0.872 20 V CB 0.571 32.418 31.823 0.039 0.000 1.002 20 V HN 0.709 nan 8.190 nan 0.000 0.464 21 H N 3.824 122.891 119.070 -0.005 0.000 2.723 21 H HA 0.419 4.977 4.556 0.003 0.000 0.294 21 H C -0.332 175.008 175.328 0.020 0.000 1.079 21 H CA -0.409 55.638 56.048 -0.001 0.000 1.411 21 H CB 0.741 30.497 29.762 -0.010 0.000 1.439 21 H HN 0.653 nan 8.280 nan 0.000 0.474 22 S N 6.286 122.132 115.700 0.245 0.000 2.478 22 S HA 0.347 4.819 4.470 0.003 0.000 0.312 22 S C -0.166 174.532 174.600 0.164 0.000 1.094 22 S CA -0.753 57.508 58.200 0.102 0.000 1.081 22 S CB 1.002 64.267 63.200 0.107 0.000 1.007 22 S HN 0.565 nan 8.310 nan 0.000 0.475 23 I N 3.023 123.620 120.570 0.044 0.000 2.388 23 I HA 0.337 4.509 4.170 0.003 0.000 0.281 23 I C 0.321 176.443 176.117 0.010 0.000 1.046 23 I CA -0.033 61.345 61.300 0.130 0.000 1.187 23 I CB 1.185 39.193 38.000 0.014 0.000 1.351 23 I HN 0.505 nan 8.210 nan 0.000 0.472 24 T N 3.563 118.119 114.554 0.003 0.000 2.742 24 T HA 0.396 4.748 4.350 0.003 0.000 0.282 24 T C -0.599 174.022 174.700 -0.131 0.000 1.025 24 T CA -0.733 61.338 62.100 -0.049 0.000 1.020 24 T CB 1.414 70.295 68.868 0.023 0.000 1.317 24 T HN 0.660 nan 8.240 nan 0.000 0.538 25 N N 1.444 120.100 118.700 -0.074 0.000 2.525 25 N HA 0.157 4.899 4.740 0.003 0.000 0.271 25 N C 0.638 176.123 175.510 -0.042 0.000 1.194 25 N CA -0.420 52.586 53.050 -0.074 0.000 0.964 25 N CB 0.321 38.785 38.487 -0.037 0.000 1.126 25 N HN 0.615 nan 8.380 nan 0.000 0.452 26 N N 1.356 120.028 118.700 -0.046 0.000 2.501 26 N HA -0.069 4.673 4.740 0.003 0.000 0.195 26 N C -0.029 175.494 175.510 0.022 0.000 1.213 26 N CA 0.168 53.217 53.050 -0.002 0.000 0.864 26 N CB -0.170 38.314 38.487 -0.004 0.000 0.999 26 N HN 0.430 nan 8.380 nan 0.000 0.454 27 V N -0.150 119.776 119.914 0.019 0.000 3.307 27 V HA 0.015 4.136 4.120 0.003 0.000 0.253 27 V C 1.748 177.869 176.094 0.046 0.000 1.149 27 V CA 0.982 63.296 62.300 0.022 0.000 1.112 27 V CB 0.287 32.115 31.823 0.008 0.000 0.777 27 V HN 0.434 nan 8.190 nan 0.000 0.464 28 V N -3.005 116.952 119.914 0.071 0.000 3.346 28 V HA 0.125 4.247 4.120 0.003 0.000 0.309 28 V C 2.007 178.195 176.094 0.157 0.000 1.457 28 V CA 0.824 63.205 62.300 0.134 0.000 1.069 28 V CB -0.450 31.458 31.823 0.141 0.000 0.944 28 V HN 0.480 nan 8.190 nan 0.000 0.449 29 T N -0.467 114.159 114.554 0.120 0.000 2.635 29 T HA -0.305 4.047 4.350 0.003 0.000 0.267 29 T C 1.709 176.481 174.700 0.120 0.000 1.040 29 T CA 2.642 64.818 62.100 0.127 0.000 1.156 29 T CB -0.867 68.086 68.868 0.140 0.000 0.863 29 T HN 0.536 nan 8.240 nan 0.000 0.430 30 N N 0.384 119.158 118.700 0.124 0.000 2.188 30 N HA -0.026 4.716 4.740 0.003 0.000 0.184 30 N C 1.506 177.104 175.510 0.147 0.000 1.018 30 N CA 0.879 53.997 53.050 0.113 0.000 0.858 30 N CB -0.538 38.012 38.487 0.105 0.000 0.989 30 N HN 0.399 nan 8.380 nan 0.000 0.426 31 F N 0.838 120.805 119.950 0.028 0.000 2.146 31 F HA -0.046 4.483 4.527 0.003 0.000 0.298 31 F C 2.170 177.989 175.800 0.032 0.000 1.096 31 F CA 1.307 59.323 58.000 0.025 0.000 1.275 31 F CB -0.837 38.180 39.000 0.027 0.000 1.008 31 F HN -0.003 nan 8.300 nan 0.000 0.480 32 T N 0.439 115.015 114.554 0.036 0.000 2.708 32 T HA -0.144 4.208 4.350 0.003 0.000 0.266 32 T C 2.253 176.908 174.700 -0.076 0.000 1.037 32 T CA 1.448 63.519 62.100 -0.050 0.000 1.146 32 T CB -0.858 68.037 68.868 0.044 0.000 0.865 32 T HN 0.319 nan 8.240 nan 0.000 0.435 33 A N 1.814 124.620 122.820 -0.023 0.000 1.902 33 A HA -0.136 4.186 4.320 0.003 0.000 0.217 33 A C 2.163 179.711 177.584 -0.059 0.000 1.181 33 A CA 1.836 53.859 52.037 -0.023 0.000 0.623 33 A CB -0.888 18.116 19.000 0.006 0.000 0.818 33 A HN 0.592 nan 8.150 nan 0.000 0.443 34 N N -0.634 118.016 118.700 -0.083 0.000 2.142 34 N HA -0.075 4.667 4.740 0.003 0.000 0.186 34 N C 1.863 177.273 175.510 -0.168 0.000 1.023 34 N CA 0.827 53.815 53.050 -0.103 0.000 0.852 34 N CB -0.254 38.185 38.487 -0.079 0.000 0.998 34 N HN 0.486 nan 8.380 nan 0.000 0.424 35 G N 1.175 109.798 108.800 -0.296 0.000 2.421 35 G HA2 -0.197 3.765 3.960 0.003 0.000 0.216 35 G HA3 -0.197 3.765 3.960 0.003 0.000 0.216 35 G C 1.467 176.287 174.900 -0.133 0.000 1.171 35 G CA 0.424 45.344 45.100 -0.299 0.000 0.775 35 G HN 0.136 nan 8.290 nan 0.000 0.543 36 L N -0.146 121.017 121.223 -0.101 0.000 2.046 36 L HA -0.011 4.330 4.340 0.003 0.000 0.208 36 L C 2.937 179.784 176.870 -0.038 0.000 1.077 36 L CA 0.554 55.367 54.840 -0.045 0.000 0.747 36 L CB -0.343 41.699 42.059 -0.029 0.000 0.896 36 L HN 0.192 nan 8.230 nan 0.000 0.432 37 L N -0.608 120.585 121.223 -0.049 0.000 2.046 37 L HA -0.215 4.127 4.340 0.003 0.000 0.208 37 L C 2.823 179.670 176.870 -0.039 0.000 1.077 37 L CA 1.220 56.037 54.840 -0.040 0.000 0.747 37 L CB -0.632 41.404 42.059 -0.039 0.000 0.896 37 L HN 0.253 nan 8.230 nan 0.000 0.432 38 A N -0.278 122.512 122.820 -0.051 0.000 1.930 38 A HA -0.206 4.116 4.320 0.003 0.000 0.217 38 A C 2.181 179.747 177.584 -0.030 0.000 1.175 38 A CA 1.466 53.475 52.037 -0.046 0.000 0.627 38 A CB -0.602 18.359 19.000 -0.064 0.000 0.815 38 A HN 0.336 nan 8.150 nan 0.000 0.443 39 L N -1.067 120.145 121.223 -0.019 0.000 2.083 39 L HA 0.132 4.474 4.340 0.003 0.000 0.209 39 L C 1.564 178.428 176.870 -0.010 0.000 1.083 39 L CA 2.373 57.218 54.840 0.009 0.000 0.752 39 L CB -0.215 41.870 42.059 0.044 0.000 0.899 39 L HN 0.749 nan 8.230 nan 0.000 0.433 40 G N -2.346 106.440 108.800 -0.022 0.000 2.155 40 G HA2 0.070 4.032 3.960 0.003 0.000 0.130 40 G HA3 0.070 4.032 3.960 0.003 0.000 0.130 40 G C 0.181 175.060 174.900 -0.034 0.000 1.027 40 G CA -0.017 45.063 45.100 -0.032 0.000 0.705 40 G HN 0.767 nan 8.290 nan 0.000 0.496 41 A N -0.192 122.612 122.820 -0.026 0.000 2.288 41 A HA 0.908 5.230 4.320 0.003 0.000 0.328 41 A C 0.355 177.928 177.584 -0.019 0.000 1.123 41 A CA 0.054 52.078 52.037 -0.022 0.000 0.861 41 A CB 1.268 20.260 19.000 -0.014 0.000 1.272 41 A HN 0.963 nan 8.150 nan 0.000 0.490 42 S N 2.583 118.274 115.700 -0.014 0.000 2.520 42 S HA 0.528 5.000 4.470 0.003 0.000 0.324 42 S C -2.671 171.922 174.600 -0.012 0.000 1.069 42 S CA -0.964 57.226 58.200 -0.016 0.000 1.121 42 S CB 0.977 64.166 63.200 -0.018 0.000 0.971 42 S HN 0.613 nan 8.310 nan 0.000 0.463 43 P HA 0.481 nan 4.420 nan 0.000 0.281 43 P C -0.933 176.361 177.300 -0.010 0.000 1.249 43 P CA -0.548 62.552 63.100 0.000 0.000 0.810 43 P CB 1.496 33.196 31.700 0.000 0.000 1.008 44 V N 3.201 123.117 119.914 0.002 0.000 2.817 44 V HA 0.480 4.602 4.120 0.003 0.000 0.303 44 V C -1.427 174.673 176.094 0.009 0.000 1.151 44 V CA -0.656 61.619 62.300 -0.041 0.000 0.929 44 V CB 2.064 33.818 31.823 -0.116 0.000 1.030 44 V HN 0.375 nan 8.190 nan 0.000 0.427 45 M N 5.587 125.160 119.600 -0.045 0.000 2.311 45 M HA 0.908 5.390 4.480 0.003 0.000 0.325 45 M C -0.364 175.751 176.300 -0.309 0.000 1.061 45 M CA -0.127 55.146 55.300 -0.045 0.000 0.957 45 M CB 1.859 34.453 32.600 -0.011 0.000 1.646 45 M HN 0.934 nan 8.290 nan 0.000 0.434 46 A N 2.976 125.658 122.820 -0.230 0.000 2.437 46 A HA 0.674 4.996 4.320 0.003 0.000 0.293 46 A C -1.224 176.353 177.584 -0.013 0.000 1.038 46 A CA -0.591 51.287 52.037 -0.266 0.000 0.708 46 A CB 0.525 19.436 19.000 -0.148 0.000 1.251 46 A HN 0.940 nan 8.150 nan 0.000 0.409 47 Y N 1.694 122.052 120.300 0.097 0.000 2.589 47 Y HA 0.449 5.000 4.550 0.002 0.000 0.271 47 Y C 1.637 177.567 175.900 0.050 0.000 1.107 47 Y CA -0.012 58.129 58.100 0.068 0.000 1.273 47 Y CB 0.252 38.739 38.460 0.046 0.000 1.266 47 Y HN 0.751 nan 8.280 nan 0.000 0.504 48 A N 2.845 125.754 122.820 0.149 0.000 2.546 48 A HA -0.007 4.315 4.320 0.003 0.000 0.243 48 A C 1.455 179.084 177.584 0.075 0.000 1.063 48 A CA -0.053 52.040 52.037 0.094 0.000 0.757 48 A CB 0.208 19.236 19.000 0.047 0.000 0.991 48 A HN 0.601 nan 8.150 nan 0.000 0.503 49 K N 1.599 122.038 120.400 0.065 0.000 2.362 49 K HA -0.133 4.189 4.320 0.003 0.000 0.200 49 K C 0.321 176.944 176.600 0.037 0.000 1.046 49 K CA 1.822 58.139 56.287 0.052 0.000 0.952 49 K CB -0.043 32.483 32.500 0.044 0.000 0.753 49 K HN 0.657 nan 8.250 nan 0.000 0.466 50 E N 1.293 121.511 120.200 0.030 0.000 2.512 50 E HA -0.099 4.253 4.350 0.003 0.000 0.195 50 E C 0.870 177.475 176.600 0.009 0.000 1.083 50 E CA 0.818 57.229 56.400 0.018 0.000 0.873 50 E CB 0.276 29.984 29.700 0.013 0.000 0.897 50 E HN 0.750 nan 8.360 nan 0.000 0.514 51 E N -1.649 118.559 120.200 0.014 0.000 2.566 51 E HA -0.071 4.281 4.350 0.003 0.000 0.193 51 E C 1.379 177.989 176.600 0.017 0.000 0.945 51 E CA 0.574 56.973 56.400 -0.002 0.000 1.449 51 E CB -0.250 29.433 29.700 -0.028 0.000 1.654 51 E HN 0.110 nan 8.360 nan 0.000 0.844 52 V N 0.171 120.122 119.914 0.062 0.000 2.332 52 V HA -0.125 3.997 4.120 0.003 0.000 0.248 52 V C 2.571 178.732 176.094 0.111 0.000 1.055 52 V CA 1.959 64.342 62.300 0.137 0.000 1.038 52 V CB -1.203 30.699 31.823 0.132 0.000 0.651 52 V HN 0.336 nan 8.190 nan 0.000 0.450 53 A N 0.488 123.338 122.820 0.051 0.000 1.933 53 A HA -0.218 4.104 4.320 0.003 0.000 0.218 53 A C 1.993 179.562 177.584 -0.026 0.000 1.175 53 A CA 2.011 54.060 52.037 0.020 0.000 0.628 53 A CB -0.787 18.226 19.000 0.021 0.000 0.814 53 A HN 0.607 nan 8.150 nan 0.000 0.444 54 D N -1.081 119.302 120.400 -0.028 0.000 2.117 54 D HA -0.107 4.535 4.640 0.003 0.000 0.198 54 D C 1.836 178.082 176.300 -0.090 0.000 0.982 54 D CA 1.563 55.525 54.000 -0.064 0.000 0.828 54 D CB -0.279 40.492 40.800 -0.047 0.000 0.967 54 D HN 0.398 nan 8.370 nan 0.000 0.464 55 M N 1.135 120.683 119.600 -0.087 0.000 2.132 55 M HA 0.008 4.490 4.480 0.003 0.000 0.263 55 M C 1.936 178.175 176.300 -0.101 0.000 1.065 55 M CA 1.129 56.316 55.300 -0.190 0.000 1.122 55 M CB -0.402 31.952 32.600 -0.411 0.000 1.365 55 M HN -0.036 nan 8.290 nan 0.000 0.411 56 A N 0.803 123.688 122.820 0.109 0.000 1.902 56 A HA -0.227 4.094 4.320 0.003 0.000 0.217 56 A C 2.085 179.657 177.584 -0.021 0.000 1.181 56 A CA 2.178 54.329 52.037 0.190 0.000 0.623 56 A CB -0.978 18.114 19.000 0.154 0.000 0.818 56 A HN 0.713 nan 8.150 nan 0.000 0.443 57 K N 0.526 120.820 120.400 -0.176 0.000 2.280 57 K HA -0.078 4.244 4.320 0.003 0.000 0.202 57 K C 1.425 177.894 176.600 -0.219 0.000 1.047 57 K CA 1.718 57.758 56.287 -0.412 0.000 0.942 57 K CB -0.652 31.253 32.500 -0.992 0.000 0.739 57 K HN 0.698 nan 8.250 nan 0.000 0.457 58 I N -2.570 117.921 120.570 -0.132 0.000 3.928 58 I HA 0.332 4.504 4.170 0.003 0.000 0.335 58 I C 0.590 176.678 176.117 -0.048 0.000 1.325 58 I CA -0.877 60.377 61.300 -0.077 0.000 1.107 58 I CB 0.380 38.333 38.000 -0.078 0.000 1.014 58 I HN 0.060 nan 8.210 nan 0.000 0.400 59 A N 1.093 123.896 122.820 -0.029 0.000 2.242 59 A HA 0.697 5.019 4.320 0.003 0.000 0.304 59 A C 1.288 178.877 177.584 0.008 0.000 1.100 59 A CA 0.091 52.129 52.037 0.002 0.000 0.860 59 A CB 0.566 19.603 19.000 0.063 0.000 1.168 59 A HN 0.334 nan 8.150 nan 0.000 0.503 60 G N -1.359 107.448 108.800 0.012 0.000 2.595 60 G HA2 0.488 4.450 3.960 0.003 0.000 0.213 60 G HA3 0.488 4.450 3.960 0.003 0.000 0.213 60 G C 0.347 175.255 174.900 0.013 0.000 1.141 60 G CA 1.101 46.203 45.100 0.003 0.000 0.806 60 G HN 1.735 nan 8.290 nan 0.000 0.530 61 A N -0.813 122.025 122.820 0.029 0.000 2.594 61 A HA 0.604 4.926 4.320 0.003 0.000 0.296 61 A C -2.083 175.526 177.584 0.041 0.000 1.061 61 A CA -0.565 51.490 52.037 0.030 0.000 0.689 61 A CB 1.362 20.378 19.000 0.027 0.000 1.280 61 A HN 0.619 nan 8.150 nan 0.000 0.406 62 L N 2.103 123.335 121.223 0.015 0.000 2.341 62 L HA 0.866 5.208 4.340 0.003 0.000 0.278 62 L C -0.929 175.913 176.870 -0.046 0.000 1.005 62 L CA -0.600 54.223 54.840 -0.027 0.000 0.818 62 L CB 1.756 43.781 42.059 -0.057 0.000 1.259 62 L HN 1.190 nan 8.230 nan 0.000 0.418 63 V N 6.655 126.530 119.914 -0.066 0.000 2.588 63 V HA 0.614 4.736 4.120 0.003 0.000 0.304 63 V C -1.199 174.853 176.094 -0.071 0.000 1.042 63 V CA -0.557 61.713 62.300 -0.050 0.000 0.877 63 V CB 1.878 33.688 31.823 -0.022 0.000 0.996 63 V HN 0.740 nan 8.190 nan 0.000 0.425 64 L N 6.609 127.795 121.223 -0.062 0.000 2.298 64 L HA 0.634 4.976 4.340 0.003 0.000 0.284 64 L C -0.249 176.589 176.870 -0.054 0.000 1.013 64 L CA -0.400 54.401 54.840 -0.065 0.000 0.824 64 L CB 1.487 43.506 42.059 -0.067 0.000 1.221 64 L HN 0.644 nan 8.230 nan 0.000 0.418 65 N N 4.380 123.048 118.700 -0.052 0.000 2.442 65 N HA 0.313 5.054 4.740 0.003 0.000 0.274 65 N C 0.137 175.609 175.510 -0.064 0.000 1.002 65 N CA -0.501 52.520 53.050 -0.048 0.000 0.910 65 N CB 2.013 40.483 38.487 -0.029 0.000 1.244 65 N HN 0.740 nan 8.380 nan 0.000 0.492 66 I N 1.069 121.598 120.570 -0.069 0.000 3.752 66 I HA 0.336 4.508 4.170 0.003 0.000 0.313 66 I C 1.591 177.670 176.117 -0.064 0.000 1.304 66 I CA -0.456 60.793 61.300 -0.084 0.000 1.171 66 I CB -0.171 37.762 38.000 -0.112 0.000 1.038 66 I HN 0.394 nan 8.210 nan 0.000 0.427 67 G N 2.373 111.144 108.800 -0.048 0.000 2.556 67 G HA2 -0.304 3.657 3.960 0.003 0.000 0.220 67 G HA3 -0.304 3.657 3.960 0.003 0.000 0.220 67 G C 1.122 176.007 174.900 -0.024 0.000 1.156 67 G CA 1.624 46.705 45.100 -0.031 0.000 0.766 67 G HN 0.601 nan 8.290 nan 0.000 0.583 68 T N -1.181 113.353 114.554 -0.034 0.000 3.532 68 T HA 0.566 4.918 4.350 0.003 0.000 0.241 68 T C 0.338 175.026 174.700 -0.020 0.000 1.238 68 T CA -0.666 61.423 62.100 -0.019 0.000 1.405 68 T CB -0.095 68.757 68.868 -0.027 0.000 0.971 68 T HN 0.492 nan 8.240 nan 0.000 0.640 69 L N 0.354 121.571 121.223 -0.010 0.000 2.467 69 L HA 0.747 5.089 4.340 0.003 0.000 0.270 69 L C -0.066 176.876 176.870 0.119 0.000 1.205 69 L CA -0.439 54.399 54.840 -0.004 0.000 0.828 69 L CB 0.579 42.582 42.059 -0.093 0.000 1.101 69 L HN 0.477 nan 8.230 nan 0.000 0.479 70 S N 0.833 116.605 115.700 0.120 0.000 2.661 70 S HA 0.306 4.778 4.470 0.003 0.000 0.285 70 S C 0.399 175.137 174.600 0.231 0.000 1.138 70 S CA -0.651 57.668 58.200 0.198 0.000 0.855 70 S CB 1.791 65.042 63.200 0.084 0.000 1.136 70 S HN 0.870 nan 8.310 nan 0.000 0.484 71 K N 0.454 121.011 120.400 0.263 0.000 2.063 71 K HA -0.197 4.125 4.320 0.003 0.000 0.208 71 K C 1.830 178.498 176.600 0.113 0.000 1.048 71 K CA 2.129 58.554 56.287 0.230 0.000 0.928 71 K CB -0.418 32.173 32.500 0.151 0.000 0.713 71 K HN 0.728 nan 8.250 nan 0.000 0.442 72 E N 0.779 121.028 120.200 0.081 0.000 2.077 72 E HA -0.164 4.188 4.350 0.003 0.000 0.193 72 E C 1.854 178.482 176.600 0.046 0.000 0.989 72 E CA 2.107 58.540 56.400 0.056 0.000 0.800 72 E CB -0.203 29.527 29.700 0.050 0.000 0.746 72 E HN 0.392 nan 8.360 nan 0.000 0.452 73 S N -0.812 114.908 115.700 0.033 0.000 2.406 73 S HA -0.082 4.390 4.470 0.003 0.000 0.228 73 S C 2.082 176.677 174.600 -0.008 0.000 1.020 73 S CA 1.037 59.239 58.200 0.004 0.000 0.965 73 S CB -0.448 62.721 63.200 -0.052 0.000 0.798 73 S HN 0.139 nan 8.310 nan 0.000 0.488 74 V N 2.501 122.409 119.914 -0.009 0.000 2.307 74 V HA -0.138 3.984 4.120 0.003 0.000 0.245 74 V C 2.733 178.819 176.094 -0.014 0.000 1.045 74 V CA 2.121 64.398 62.300 -0.038 0.000 1.024 74 V CB -0.906 30.873 31.823 -0.074 0.000 0.651 74 V HN 0.565 nan 8.190 nan 0.000 0.449 75 E N 0.735 120.943 120.200 0.013 0.000 2.085 75 E HA -0.210 4.141 4.350 0.003 0.000 0.194 75 E C 2.315 178.926 176.600 0.018 0.000 0.994 75 E CA 1.358 57.770 56.400 0.019 0.000 0.801 75 E CB -0.376 29.343 29.700 0.032 0.000 0.743 75 E HN 0.599 nan 8.360 nan 0.000 0.453 76 A N 1.194 124.029 122.820 0.026 0.000 1.933 76 A HA -0.174 4.148 4.320 0.003 0.000 0.218 76 A C 2.169 179.764 177.584 0.018 0.000 1.175 76 A CA 1.316 53.374 52.037 0.036 0.000 0.628 76 A CB -0.455 18.584 19.000 0.065 0.000 0.814 76 A HN 0.137 nan 8.150 nan 0.000 0.444 77 M N -0.813 118.784 119.600 -0.004 0.000 2.159 77 M HA -0.093 4.389 4.480 0.003 0.000 0.263 77 M C 2.009 178.293 176.300 -0.027 0.000 1.063 77 M CA 1.439 56.721 55.300 -0.030 0.000 1.110 77 M CB -0.431 32.141 32.600 -0.048 0.000 1.374 77 M HN 0.412 nan 8.290 nan 0.000 0.411 78 I N -0.038 120.522 120.570 -0.015 0.000 2.193 78 I HA -0.260 3.912 4.170 0.003 0.000 0.240 78 I C 2.246 178.364 176.117 0.002 0.000 1.084 78 I CA 1.162 62.457 61.300 -0.009 0.000 1.365 78 I CB -0.277 37.719 38.000 -0.006 0.000 1.064 78 I HN 0.210 nan 8.210 nan 0.000 0.410 79 I N 1.035 121.612 120.570 0.011 0.000 2.151 79 I HA -0.360 3.812 4.170 0.003 0.000 0.243 79 I C 2.740 178.870 176.117 0.021 0.000 1.080 79 I CA 1.693 63.005 61.300 0.020 0.000 1.339 79 I CB -0.448 37.569 38.000 0.027 0.000 1.039 79 I HN 0.225 nan 8.210 nan 0.000 0.409 80 A N 0.577 123.405 122.820 0.015 0.000 1.969 80 A HA -0.055 4.267 4.320 0.003 0.000 0.218 80 A C 2.400 179.983 177.584 -0.002 0.000 1.169 80 A CA 1.617 53.660 52.037 0.010 0.000 0.635 80 A CB -1.228 17.761 19.000 -0.018 0.000 0.810 80 A HN 0.475 nan 8.150 nan 0.000 0.445 81 G N 0.004 108.797 108.800 -0.011 0.000 2.433 81 G HA2 -0.225 3.737 3.960 0.003 0.000 0.216 81 G HA3 -0.225 3.737 3.960 0.003 0.000 0.216 81 G C 1.659 176.567 174.900 0.013 0.000 1.186 81 G CA 1.049 46.143 45.100 -0.009 0.000 0.779 81 G HN 0.554 nan 8.290 nan 0.000 0.543 82 K N 0.376 120.787 120.400 0.018 0.000 2.063 82 K HA -0.090 4.232 4.320 0.003 0.000 0.208 82 K C 2.816 179.451 176.600 0.059 0.000 1.048 82 K CA 1.348 57.653 56.287 0.031 0.000 0.928 82 K CB -0.260 32.256 32.500 0.027 0.000 0.713 82 K HN 0.310 nan 8.250 nan 0.000 0.442 83 S N 0.568 116.306 115.700 0.064 0.000 2.368 83 S HA -0.141 4.330 4.470 0.003 0.000 0.225 83 S C 2.063 176.747 174.600 0.141 0.000 1.030 83 S CA 1.178 59.441 58.200 0.105 0.000 0.999 83 S CB -0.181 63.044 63.200 0.042 0.000 0.844 83 S HN 0.370 nan 8.310 nan 0.000 0.459 84 A N 2.333 125.196 122.820 0.071 0.000 1.865 84 A HA -0.148 4.174 4.320 0.003 0.000 0.217 84 A C 2.051 179.692 177.584 0.095 0.000 1.191 84 A CA 1.903 53.980 52.037 0.067 0.000 0.623 84 A CB -1.123 17.895 19.000 0.029 0.000 0.826 84 A HN 0.615 nan 8.150 nan 0.000 0.444 85 N N 0.094 118.834 118.700 0.066 0.000 2.061 85 N HA -0.161 4.581 4.740 0.003 0.000 0.193 85 N C 1.530 177.073 175.510 0.055 0.000 1.030 85 N CA 1.528 54.606 53.050 0.047 0.000 0.856 85 N CB -0.443 38.061 38.487 0.028 0.000 1.023 85 N HN 0.427 nan 8.380 nan 0.000 0.424 86 E N 0.141 120.390 120.200 0.081 0.000 2.333 86 E HA -0.119 4.233 4.350 0.003 0.000 0.198 86 E C 0.475 177.025 176.600 -0.083 0.000 1.007 86 E CA 0.877 57.287 56.400 0.016 0.000 0.845 86 E CB -0.162 29.555 29.700 0.029 0.000 0.766 86 E HN 0.565 nan 8.360 nan 0.000 0.507 87 H N -1.574 117.497 119.070 0.002 0.000 2.528 87 H HA 0.300 4.858 4.556 0.002 0.000 0.282 87 H C 0.917 176.244 175.328 -0.002 0.000 1.097 87 H CA 0.400 56.448 56.048 0.001 0.000 1.121 87 H CB 0.824 30.589 29.762 0.005 0.000 1.590 87 H HN 0.152 nan 8.280 nan 0.000 0.553 88 G N 0.855 109.702 108.800 0.078 0.000 2.225 88 G HA2 -0.284 3.678 3.960 0.003 0.000 0.267 88 G HA3 -0.284 3.678 3.960 0.003 0.000 0.267 88 G C -0.110 174.817 174.900 0.044 0.000 1.024 88 G CA 0.495 45.620 45.100 0.042 0.000 0.784 88 G HN 0.275 nan 8.290 nan 0.000 0.507 89 V N 2.836 122.786 119.914 0.060 0.000 2.364 89 V HA 0.371 4.493 4.120 0.003 0.000 0.272 89 V C -0.988 175.122 176.094 0.025 0.000 1.036 89 V CA -1.463 60.861 62.300 0.040 0.000 0.880 89 V CB 1.403 33.252 31.823 0.043 0.000 0.991 89 V HN 0.299 nan 8.190 nan 0.000 0.460 90 P HA 0.051 nan 4.420 nan 0.000 0.264 90 P C -0.710 176.594 177.300 0.006 0.000 1.183 90 P CA 0.302 63.408 63.100 0.010 0.000 0.763 90 P CB 0.903 32.608 31.700 0.010 0.000 0.807 91 V N 4.513 124.427 119.914 -0.001 0.000 2.555 91 V HA 0.439 4.561 4.120 0.003 0.000 0.302 91 V C 0.368 176.454 176.094 -0.014 0.000 1.038 91 V CA -0.689 61.605 62.300 -0.011 0.000 0.887 91 V CB 1.801 33.615 31.823 -0.015 0.000 0.991 91 V HN 0.375 nan 8.190 nan 0.000 0.434 92 I N 4.888 125.446 120.570 -0.020 0.000 2.509 92 I HA 0.552 4.723 4.170 0.003 0.000 0.293 92 I C -0.680 175.419 176.117 -0.030 0.000 1.020 92 I CA -0.859 60.428 61.300 -0.021 0.000 1.088 92 I CB 1.740 39.729 38.000 -0.017 0.000 1.267 92 I HN 0.489 nan 8.210 nan 0.000 0.430 93 L N 5.098 126.303 121.223 -0.030 0.000 2.341 93 L HA 0.591 4.933 4.340 0.003 0.000 0.278 93 L C -0.841 176.009 176.870 -0.034 0.000 1.005 93 L CA 0.119 54.938 54.840 -0.035 0.000 0.818 93 L CB 1.506 43.544 42.059 -0.034 0.000 1.259 93 L HN 0.483 nan 8.230 nan 0.000 0.418 94 D N 6.576 126.953 120.400 -0.037 0.000 2.464 94 D HA 0.364 5.006 4.640 0.003 0.000 0.243 94 D C -2.380 173.897 176.300 -0.039 0.000 1.104 94 D CA -1.745 52.235 54.000 -0.034 0.000 0.883 94 D CB 1.957 42.738 40.800 -0.031 0.000 1.050 94 D HN 0.375 nan 8.370 nan 0.000 0.524 95 P HA 0.025 nan 4.420 nan 0.000 0.228 95 P C 0.096 177.371 177.300 -0.041 0.000 1.748 95 P CA -0.324 62.750 63.100 -0.042 0.000 0.909 95 P CB -0.173 31.507 31.700 -0.033 0.000 1.882 96 V N 1.099 120.989 119.914 -0.040 0.000 2.555 96 V HA 0.058 4.179 4.120 0.003 0.000 0.299 96 V C 1.902 177.974 176.094 -0.037 0.000 1.012 96 V CA 1.665 63.944 62.300 -0.034 0.000 1.180 96 V CB -1.127 30.679 31.823 -0.028 0.000 0.887 96 V HN 0.716 nan 8.190 nan 0.000 0.476 97 G N 3.469 112.246 108.800 -0.037 0.000 2.179 97 G HA2 -0.130 3.832 3.960 0.003 0.000 0.260 97 G HA3 -0.130 3.832 3.960 0.003 0.000 0.260 97 G C 0.459 175.334 174.900 -0.043 0.000 0.977 97 G CA 0.179 45.256 45.100 -0.038 0.000 0.641 97 G HN 1.767 nan 8.290 nan 0.000 0.533 98 A N -0.313 122.481 122.820 -0.044 0.000 2.546 98 A HA 0.600 4.921 4.320 0.003 0.000 0.243 98 A C 2.082 179.642 177.584 -0.039 0.000 1.063 98 A CA 2.164 54.186 52.037 -0.025 0.000 0.757 98 A CB -0.127 18.865 19.000 -0.013 0.000 0.991 98 A HN 2.422 nan 8.150 nan 0.000 0.503 99 G N 0.960 109.779 108.800 0.031 0.000 2.258 99 G HA2 -0.043 3.919 3.960 0.003 0.000 0.233 99 G HA3 -0.043 3.919 3.960 0.003 0.000 0.233 99 G C 1.202 176.100 174.900 -0.002 0.000 1.006 99 G CA 1.009 46.153 45.100 0.073 0.000 0.620 99 G HN 1.943 nan 8.290 nan 0.000 0.511 100 A N -0.913 121.884 122.820 -0.038 0.000 1.975 100 A HA 0.586 4.908 4.320 0.003 0.000 0.215 100 A C 1.204 178.805 177.584 0.028 0.000 1.170 100 A CA 2.336 54.362 52.037 -0.019 0.000 0.656 100 A CB 0.208 19.190 19.000 -0.030 0.000 0.821 100 A HN 0.957 nan 8.150 nan 0.000 0.449 101 T N -1.485 113.097 114.554 0.046 0.000 2.933 101 T HA 0.472 4.823 4.350 0.003 0.000 0.305 101 T C -2.458 172.298 174.700 0.095 0.000 1.092 101 T CA -1.006 61.138 62.100 0.074 0.000 1.008 101 T CB 1.956 70.877 68.868 0.089 0.000 1.102 101 T HN -0.131 nan 8.240 nan 0.000 0.469 102 P HA -0.029 nan 4.420 nan 0.000 0.216 102 P C 1.206 178.599 177.300 0.154 0.000 1.150 102 P CA 0.527 63.694 63.100 0.111 0.000 0.837 102 P CB 0.071 31.829 31.700 0.096 0.000 0.786 103 F N 0.662 120.618 119.950 0.009 0.000 2.186 103 F HA -0.104 4.425 4.527 0.002 0.000 0.299 103 F C 2.095 177.897 175.800 0.003 0.000 1.090 103 F CA 1.372 59.374 58.000 0.004 0.000 1.307 103 F CB -0.453 38.547 39.000 -0.000 0.000 1.019 103 F HN -0.256 nan 8.300 nan 0.000 0.489 104 R N -0.764 119.712 120.500 -0.041 0.000 2.092 104 R HA -0.092 4.250 4.340 0.003 0.000 0.231 104 R C 2.127 178.363 176.300 -0.107 0.000 1.119 104 R CA 1.820 57.835 56.100 -0.142 0.000 0.970 104 R CB -0.787 29.485 30.300 -0.046 0.000 0.864 104 R HN 0.226 nan 8.270 nan 0.000 0.440 105 T N 0.960 115.498 114.554 -0.026 0.000 2.674 105 T HA -0.127 4.225 4.350 0.003 0.000 0.265 105 T C 1.563 176.245 174.700 -0.031 0.000 1.039 105 T CA 1.142 63.242 62.100 -0.000 0.000 1.150 105 T CB -0.108 68.789 68.868 0.050 0.000 0.864 105 T HN 0.170 nan 8.240 nan 0.000 0.427 106 E N 1.084 121.264 120.200 -0.032 0.000 2.106 106 E HA -0.022 4.330 4.350 0.003 0.000 0.192 106 E C 2.587 179.126 176.600 -0.102 0.000 0.984 106 E CA 0.719 57.097 56.400 -0.036 0.000 0.806 106 E CB -0.360 29.353 29.700 0.022 0.000 0.750 106 E HN 0.359 nan 8.360 nan 0.000 0.458 107 S N 0.655 116.219 115.700 -0.226 0.000 2.383 107 S HA -0.073 4.399 4.470 0.003 0.000 0.227 107 S C 2.002 176.505 174.600 -0.162 0.000 1.026 107 S CA 0.875 58.911 58.200 -0.274 0.000 0.981 107 S CB -0.031 62.859 63.200 -0.517 0.000 0.818 107 S HN 0.382 nan 8.310 nan 0.000 0.472 108 A N 1.935 124.676 122.820 -0.130 0.000 1.873 108 A HA -0.059 4.263 4.320 0.003 0.000 0.215 108 A C 2.139 179.689 177.584 -0.056 0.000 1.186 108 A CA 1.161 53.149 52.037 -0.082 0.000 0.616 108 A CB -0.423 18.542 19.000 -0.060 0.000 0.823 108 A HN 0.378 nan 8.150 nan 0.000 0.442 109 R N -0.760 119.713 120.500 -0.045 0.000 2.092 109 R HA -0.124 4.218 4.340 0.003 0.000 0.231 109 R C 1.881 178.164 176.300 -0.029 0.000 1.119 109 R CA 1.304 57.387 56.100 -0.028 0.000 0.970 109 R CB -0.307 29.982 30.300 -0.018 0.000 0.864 109 R HN 0.575 nan 8.270 nan 0.000 0.440 110 D N 0.796 121.172 120.400 -0.039 0.000 2.144 110 D HA -0.122 4.520 4.640 0.003 0.000 0.199 110 D C 1.683 177.965 176.300 -0.031 0.000 0.984 110 D CA 1.095 55.076 54.000 -0.031 0.000 0.834 110 D CB 0.045 40.823 40.800 -0.037 0.000 0.955 110 D HN 0.171 nan 8.370 nan 0.000 0.465 111 I N 0.077 120.622 120.570 -0.043 0.000 2.252 111 I HA -0.197 3.975 4.170 0.003 0.000 0.245 111 I C 2.382 178.482 176.117 -0.028 0.000 1.102 111 I CA 0.555 61.832 61.300 -0.038 0.000 1.385 111 I CB -0.111 37.859 38.000 -0.050 0.000 1.064 111 I HN 0.038 nan 8.210 nan 0.000 0.414 112 I N 0.384 120.938 120.570 -0.026 0.000 2.226 112 I HA -0.287 3.885 4.170 0.003 0.000 0.245 112 I C 2.761 178.869 176.117 -0.014 0.000 1.100 112 I CA 1.193 62.482 61.300 -0.019 0.000 1.374 112 I CB -0.445 37.545 38.000 -0.017 0.000 1.057 112 I HN 0.208 nan 8.210 nan 0.000 0.413 113 R N 0.805 121.297 120.500 -0.014 0.000 2.152 113 R HA -0.154 4.187 4.340 0.003 0.000 0.232 113 R C 1.701 177.996 176.300 -0.008 0.000 1.117 113 R CA 1.305 57.400 56.100 -0.010 0.000 0.981 113 R CB 0.148 30.443 30.300 -0.009 0.000 0.870 113 R HN 0.359 nan 8.270 nan 0.000 0.451 114 E N -0.486 119.708 120.200 -0.009 0.000 2.372 114 E HA 0.095 4.447 4.350 0.003 0.000 0.201 114 E C -0.141 176.456 176.600 -0.005 0.000 0.938 114 E CA 0.228 56.625 56.400 -0.006 0.000 0.944 114 E CB 1.024 30.721 29.700 -0.006 0.000 0.937 114 E HN 0.020 nan 8.360 nan 0.000 0.495 115 V N 2.356 122.265 119.914 -0.009 0.000 2.448 115 V HA 0.284 4.406 4.120 0.003 0.000 0.295 115 V C 0.188 176.278 176.094 -0.008 0.000 1.025 115 V CA -0.868 61.427 62.300 -0.008 0.000 0.859 115 V CB 2.072 33.887 31.823 -0.013 0.000 0.988 115 V HN 0.019 nan 8.190 nan 0.000 0.431 116 R N 4.875 125.372 120.500 -0.004 0.000 2.370 116 R HA 0.446 4.787 4.340 0.003 0.000 0.309 116 R C -1.192 175.104 176.300 -0.006 0.000 1.059 116 R CA -0.174 55.923 56.100 -0.005 0.000 0.981 116 R CB 0.203 30.501 30.300 -0.003 0.000 0.972 116 R HN 0.680 nan 8.270 nan 0.000 0.437 117 L N 4.214 125.432 121.223 -0.009 0.000 2.325 117 L HA 0.440 4.782 4.340 0.003 0.000 0.278 117 L C 0.936 177.800 176.870 -0.010 0.000 1.023 117 L CA -0.563 54.271 54.840 -0.011 0.000 0.811 117 L CB 1.956 44.007 42.059 -0.014 0.000 1.249 117 L HN 0.792 nan 8.230 nan 0.000 0.431 118 A N 2.309 125.124 122.820 -0.009 0.000 1.975 118 A HA 0.600 4.922 4.320 0.003 0.000 0.215 118 A C 0.821 178.400 177.584 -0.009 0.000 1.170 118 A CA 1.130 53.162 52.037 -0.009 0.000 0.656 118 A CB 0.023 19.020 19.000 -0.005 0.000 0.821 118 A HN 0.794 nan 8.150 nan 0.000 0.449 119 A N -1.336 121.478 122.820 -0.010 0.000 2.601 119 A HA 0.667 4.989 4.320 0.003 0.000 0.291 119 A C -1.472 176.104 177.584 -0.014 0.000 1.075 119 A CA -0.441 51.589 52.037 -0.011 0.000 0.671 119 A CB 0.602 19.595 19.000 -0.011 0.000 1.277 119 A HN 0.292 nan 8.150 nan 0.000 0.417 120 I N 1.232 121.794 120.570 -0.014 0.000 2.500 120 I HA 0.435 4.607 4.170 0.003 0.000 0.286 120 I C -0.472 175.635 176.117 -0.018 0.000 1.063 120 I CA -0.680 60.610 61.300 -0.017 0.000 1.062 120 I CB 1.790 39.783 38.000 -0.013 0.000 1.223 120 I HN 0.576 nan 8.210 nan 0.000 0.435 121 R N 4.230 124.715 120.500 -0.025 0.000 2.445 121 R HA 0.894 5.236 4.340 0.003 0.000 0.308 121 R C -0.575 175.710 176.300 -0.024 0.000 0.961 121 R CA -0.445 55.639 56.100 -0.028 0.000 0.862 121 R CB 1.922 32.196 30.300 -0.044 0.000 1.144 121 R HN 0.932 nan 8.270 nan 0.000 0.447 122 G N 2.307 111.096 108.800 -0.018 0.000 2.342 122 G HA2 0.095 4.057 3.960 0.003 0.000 0.297 122 G HA3 0.095 4.057 3.960 0.003 0.000 0.297 122 G C -1.489 173.405 174.900 -0.010 0.000 1.313 122 G CA -0.855 44.236 45.100 -0.015 0.000 0.830 122 G HN 0.652 nan 8.290 nan 0.000 0.506 123 N N -0.373 118.319 118.700 -0.012 0.000 2.463 123 N HA 0.573 5.315 4.740 0.003 0.000 0.270 123 N C 1.527 177.032 175.510 -0.009 0.000 1.205 123 N CA 0.425 53.469 53.050 -0.010 0.000 0.974 123 N CB 1.313 39.792 38.487 -0.014 0.000 1.197 123 N HN 1.004 nan 8.380 nan 0.000 0.504 124 A N 0.864 123.682 122.820 -0.003 0.000 1.884 124 A HA -0.208 4.114 4.320 0.003 0.000 0.219 124 A C 2.207 179.795 177.584 0.007 0.000 1.197 124 A CA 2.926 54.967 52.037 0.006 0.000 0.637 124 A CB -1.743 17.263 19.000 0.009 0.000 0.827 124 A HN 0.950 nan 8.150 nan 0.000 0.450 125 A N -0.374 122.435 122.820 -0.018 0.000 1.892 125 A HA -0.245 4.077 4.320 0.003 0.000 0.218 125 A C 1.915 179.456 177.584 -0.072 0.000 1.188 125 A CA 1.949 53.952 52.037 -0.058 0.000 0.631 125 A CB -0.724 18.197 19.000 -0.132 0.000 0.822 125 A HN 0.693 nan 8.150 nan 0.000 0.447 126 E N -0.422 119.740 120.200 -0.064 0.000 2.077 126 E HA -0.164 4.187 4.350 0.003 0.000 0.193 126 E C 1.929 178.538 176.600 0.014 0.000 0.989 126 E CA 1.178 57.554 56.400 -0.041 0.000 0.800 126 E CB -0.273 29.404 29.700 -0.038 0.000 0.746 126 E HN 0.540 nan 8.360 nan 0.000 0.452 127 I N 1.375 121.954 120.570 0.016 0.000 2.179 127 I HA -0.242 3.930 4.170 0.003 0.000 0.242 127 I C 2.536 178.684 176.117 0.051 0.000 1.088 127 I CA 1.289 62.604 61.300 0.025 0.000 1.357 127 I CB -1.522 36.488 38.000 0.017 0.000 1.051 127 I HN 0.048 nan 8.210 nan 0.000 0.409 128 A N 0.230 123.095 122.820 0.076 0.000 1.865 128 A HA -0.244 4.078 4.320 0.003 0.000 0.217 128 A C 2.257 179.924 177.584 0.137 0.000 1.191 128 A CA 1.667 53.766 52.037 0.103 0.000 0.623 128 A CB -1.233 17.848 19.000 0.134 0.000 0.826 128 A HN 0.509 nan 8.150 nan 0.000 0.444 129 H N -1.247 117.820 119.070 -0.005 0.000 2.423 129 H HA -0.081 4.477 4.556 0.003 0.000 0.297 129 H C 2.253 177.576 175.328 -0.009 0.000 1.075 129 H CA 1.449 57.493 56.048 -0.005 0.000 1.342 129 H CB 0.043 29.802 29.762 -0.004 0.000 1.395 129 H HN 0.499 nan 8.280 nan 0.000 0.530 130 T N 0.304 114.925 114.554 0.111 0.000 2.639 130 T HA -0.128 4.224 4.350 0.003 0.000 0.261 130 T C 2.169 176.882 174.700 0.022 0.000 1.053 130 T CA 1.299 63.427 62.100 0.046 0.000 1.158 130 T CB -0.524 68.358 68.868 0.024 0.000 0.863 130 T HN 0.157 nan 8.240 nan 0.000 0.413 131 V N 0.124 120.050 119.914 0.020 0.000 2.453 131 V HA 0.351 4.473 4.120 0.003 0.000 0.247 131 V C 0.946 177.041 176.094 0.001 0.000 1.048 131 V CA 1.980 64.285 62.300 0.008 0.000 1.049 131 V CB -0.728 31.100 31.823 0.009 0.000 0.672 131 V HN 0.856 nan 8.190 nan 0.000 0.457 132 G N -2.182 106.618 108.800 -0.000 0.000 2.423 132 G HA2 0.340 4.302 3.960 0.003 0.000 0.684 132 G HA3 0.340 4.302 3.960 0.003 0.000 0.684 132 G C -0.916 173.975 174.900 -0.015 0.000 1.309 132 G CA -0.324 44.764 45.100 -0.019 0.000 0.950 132 G HN 1.319 nan 8.290 nan 0.000 0.587 133 V N -0.301 119.598 119.914 -0.026 0.000 2.427 133 V HA 1.021 5.143 4.120 0.003 0.000 0.286 133 V C 1.003 177.090 176.094 -0.012 0.000 1.034 133 V CA 0.929 63.219 62.300 -0.016 0.000 0.893 133 V CB 1.043 nan 31.823 nan 0.000 0.982 133 V HN 2.270 nan 8.190 nan 0.000 0.452 150 I N 0.715 121.297 120.570 0.020 0.000 2.286 150 I HA -0.125 4.046 4.170 0.003 0.000 0.248 150 I C 2.548 178.679 176.117 0.022 0.000 1.115 150 I CA 0.997 62.309 61.300 0.020 0.000 1.392 150 I CB -0.368 37.642 38.000 0.017 0.000 1.065 150 I HN 0.246 nan 8.210 nan 0.000 0.418 151 I N 0.545 121.130 120.570 0.024 0.000 2.226 151 I HA -0.303 3.869 4.170 0.003 0.000 0.245 151 I C 2.794 178.926 176.117 0.024 0.000 1.100 151 I CA 1.389 62.706 61.300 0.028 0.000 1.374 151 I CB -0.393 37.624 38.000 0.028 0.000 1.057 151 I HN 0.198 nan 8.210 nan 0.000 0.413 152 R N 1.024 121.535 120.500 0.019 0.000 2.075 152 R HA -0.176 4.166 4.340 0.003 0.000 0.232 152 R C 2.313 178.623 176.300 0.016 0.000 1.126 152 R CA 1.207 57.316 56.100 0.015 0.000 0.963 152 R CB -0.298 30.009 30.300 0.012 0.000 0.858 152 R HN 0.199 nan 8.270 nan 0.000 0.435 153 L N 0.619 121.853 121.223 0.018 0.000 1.989 153 L HA -0.091 4.251 4.340 0.003 0.000 0.211 153 L C 2.255 179.136 176.870 0.019 0.000 1.071 153 L CA 2.354 57.205 54.840 0.018 0.000 0.749 153 L CB -0.903 41.168 42.059 0.021 0.000 0.890 153 L HN 0.276 nan 8.230 nan 0.000 0.431 154 A N -1.076 121.758 122.820 0.023 0.000 1.883 154 A HA -0.310 4.011 4.320 0.003 0.000 0.217 154 A C 2.278 179.878 177.584 0.027 0.000 1.186 154 A CA 1.982 54.035 52.037 0.026 0.000 0.624 154 A CB -0.859 18.161 19.000 0.034 0.000 0.822 154 A HN 0.625 nan 8.150 nan 0.000 0.444 155 Q N -0.196 119.620 119.800 0.027 0.000 2.050 155 Q HA -0.208 4.134 4.340 0.003 0.000 0.202 155 Q C 2.162 178.169 176.000 0.012 0.000 0.980 155 Q CA 2.397 58.214 55.803 0.022 0.000 0.840 155 Q CB -0.484 28.265 28.738 0.018 0.000 0.898 155 Q HN 0.755 nan 8.270 nan 0.000 0.424 156 Q N -0.745 119.061 119.800 0.010 0.000 2.084 156 Q HA -0.133 4.209 4.340 0.003 0.000 0.202 156 Q C 2.023 178.026 176.000 0.005 0.000 0.978 156 Q CA 1.367 57.173 55.803 0.005 0.000 0.844 156 Q CB -0.271 28.470 28.738 0.005 0.000 0.898 156 Q HN 0.511 nan 8.270 nan 0.000 0.426 157 A N 1.187 124.013 122.820 0.009 0.000 1.858 157 A HA -0.126 4.196 4.320 0.003 0.000 0.216 157 A C 2.335 179.923 177.584 0.007 0.000 1.190 157 A CA 1.613 53.655 52.037 0.008 0.000 0.617 157 A CB -0.907 18.100 19.000 0.011 0.000 0.827 157 A HN 0.402 nan 8.150 nan 0.000 0.443 158 A N -0.799 122.028 122.820 0.011 0.000 1.940 158 A HA -0.251 4.071 4.320 0.003 0.000 0.219 158 A C 2.124 179.710 177.584 0.004 0.000 1.176 158 A CA 1.875 53.918 52.037 0.010 0.000 0.631 158 A CB -0.583 18.430 19.000 0.021 0.000 0.814 158 A HN 0.682 nan 8.150 nan 0.000 0.446 159 Q N -0.478 119.323 119.800 0.001 0.000 2.046 159 Q HA -0.160 4.181 4.340 0.003 0.000 0.200 159 Q C 2.120 178.117 176.000 -0.005 0.000 0.975 159 Q CA 1.790 57.591 55.803 -0.004 0.000 0.836 159 Q CB -0.169 28.565 28.738 -0.006 0.000 0.896 159 Q HN 0.679 nan 8.270 nan 0.000 0.428 160 K N 0.351 120.749 120.400 -0.003 0.000 2.057 160 K HA -0.090 4.232 4.320 0.003 0.000 0.207 160 K C 1.790 178.387 176.600 -0.004 0.000 1.049 160 K CA 1.023 57.307 56.287 -0.004 0.000 0.931 160 K CB 0.008 32.506 32.500 -0.003 0.000 0.714 160 K HN 0.169 nan 8.250 nan 0.000 0.440 161 L N 0.721 121.942 121.223 -0.003 0.000 2.592 161 L HA 0.060 4.402 4.340 0.003 0.000 0.227 161 L C 0.373 177.240 176.870 -0.005 0.000 1.127 161 L CA -0.206 54.631 54.840 -0.005 0.000 0.884 161 L CB -0.567 41.490 42.059 -0.004 0.000 1.065 161 L HN 0.394 nan 8.230 nan 0.000 0.457 162 N N 1.212 119.910 118.700 -0.005 0.000 2.671 162 N HA -0.197 4.545 4.740 0.003 0.000 0.261 162 N C -0.203 175.303 175.510 -0.006 0.000 1.053 162 N CA 0.773 53.820 53.050 -0.006 0.000 0.732 162 N CB -0.208 38.274 38.487 -0.008 0.000 0.887 162 N HN 0.406 nan 8.380 nan 0.000 0.546 163 T N -1.027 113.525 114.554 -0.003 0.000 2.645 163 T HA 0.495 4.846 4.350 0.003 0.000 0.300 163 T C -1.167 173.534 174.700 0.002 0.000 1.210 163 T CA -0.260 61.837 62.100 -0.004 0.000 1.034 163 T CB 1.577 70.441 68.868 -0.005 0.000 1.537 163 T HN -0.019 nan 8.240 nan 0.000 0.492 164 V N 3.003 122.918 119.914 0.001 0.000 2.394 164 V HA 0.523 4.645 4.120 0.003 0.000 0.282 164 V C -0.402 175.696 176.094 0.008 0.000 1.031 164 V CA -0.769 61.535 62.300 0.008 0.000 0.881 164 V CB 1.231 33.054 31.823 0.001 0.000 0.982 164 V HN 0.580 nan 8.190 nan 0.000 0.451 165 I N 4.446 125.026 120.570 0.017 0.000 2.339 165 I HA 0.560 4.732 4.170 0.003 0.000 0.290 165 I C 0.421 176.547 176.117 0.015 0.000 0.994 165 I CA -0.409 60.899 61.300 0.013 0.000 1.191 165 I CB 1.421 39.432 38.000 0.017 0.000 1.343 165 I HN 0.678 nan 8.210 nan 0.000 0.458 166 A N 8.299 131.120 122.820 0.002 0.000 2.399 166 A HA 0.640 4.962 4.320 0.003 0.000 0.327 166 A C -0.181 177.400 177.584 -0.005 0.000 1.367 166 A CA -0.439 51.596 52.037 -0.003 0.000 0.842 166 A CB -0.003 18.985 19.000 -0.020 0.000 1.142 166 A HN 0.630 nan 8.150 nan 0.000 0.495 167 I N 3.953 124.524 120.570 0.002 0.000 2.269 167 I HA 0.143 4.315 4.170 0.003 0.000 0.293 167 I C 1.043 177.158 176.117 -0.003 0.000 1.106 167 I CA -0.153 61.147 61.300 0.001 0.000 1.248 167 I CB 0.616 38.620 38.000 0.007 0.000 1.444 167 I HN 0.705 nan 8.210 nan 0.000 0.497 168 T N 2.113 116.664 114.554 -0.004 0.000 2.788 168 T HA 0.814 5.166 4.350 0.003 0.000 0.287 168 T C 0.444 175.147 174.700 0.005 0.000 1.007 168 T CA -0.061 62.040 62.100 0.001 0.000 1.005 168 T CB 2.089 70.964 68.868 0.011 0.000 1.012 168 T HN 0.805 nan 8.240 nan 0.000 0.530 169 G N 0.269 109.074 108.800 0.009 0.000 2.398 169 G HA2 0.207 4.169 3.960 0.003 0.000 0.251 169 G HA3 0.207 4.169 3.960 0.003 0.000 0.251 169 G C 0.276 175.178 174.900 0.004 0.000 1.277 169 G CA 0.103 45.208 45.100 0.008 0.000 0.927 169 G HN 0.589 nan 8.290 nan 0.000 0.477 170 E N -0.595 119.604 120.200 -0.001 0.000 2.048 170 E HA -0.121 4.231 4.350 0.003 0.000 0.202 170 E C 1.192 177.790 176.600 -0.003 0.000 1.021 170 E CA 1.934 58.334 56.400 -0.000 0.000 0.825 170 E CB -0.684 29.018 29.700 0.004 0.000 0.756 170 E HN 0.490 nan 8.360 nan 0.000 0.454 171 V N 2.945 122.845 119.914 -0.024 0.000 2.448 171 V HA 0.143 4.264 4.120 0.003 0.000 0.295 171 V C -0.504 175.524 176.094 -0.110 0.000 1.025 171 V CA -0.755 61.480 62.300 -0.108 0.000 0.859 171 V CB 1.900 33.679 31.823 -0.073 0.000 0.988 171 V HN 0.071 nan 8.190 nan 0.000 0.431 172 D N 3.664 123.973 120.400 -0.151 0.000 2.264 172 D HA 0.365 5.006 4.640 0.003 0.000 0.250 172 D C -0.543 175.716 176.300 -0.068 0.000 1.113 172 D CA -0.007 53.944 54.000 -0.081 0.000 0.871 172 D CB 2.347 43.114 40.800 -0.055 0.000 1.167 172 D HN 0.231 nan 8.370 nan 0.000 0.447 173 V N 4.162 124.064 119.914 -0.020 0.000 2.378 173 V HA 0.407 4.529 4.120 0.003 0.000 0.288 173 V C 0.287 176.404 176.094 0.038 0.000 1.016 173 V CA -0.649 61.661 62.300 0.016 0.000 0.840 173 V CB 1.128 32.962 31.823 0.018 0.000 0.994 173 V HN 0.357 nan 8.190 nan 0.000 0.431 174 I N 3.762 124.379 120.570 0.078 0.000 2.509 174 I HA 0.926 5.098 4.170 0.003 0.000 0.293 174 I C -0.013 176.190 176.117 0.145 0.000 1.020 174 I CA -0.673 60.677 61.300 0.084 0.000 1.088 174 I CB 2.168 40.202 38.000 0.055 0.000 1.267 174 I HN 0.688 nan 8.210 nan 0.000 0.430 175 A N 3.854 126.743 122.820 0.115 0.000 2.566 175 A HA 0.652 4.974 4.320 0.003 0.000 0.297 175 A C -1.547 176.098 177.584 0.102 0.000 1.059 175 A CA -0.715 51.408 52.037 0.143 0.000 0.691 175 A CB 1.568 20.634 19.000 0.111 0.000 1.282 175 A HN 0.750 nan 8.150 nan 0.000 0.401 176 D N 0.028 120.503 120.400 0.125 0.000 2.588 176 D HA 0.471 5.113 4.640 0.003 0.000 0.268 176 D C 1.112 177.442 176.300 0.050 0.000 1.176 176 D CA 0.351 54.395 54.000 0.074 0.000 1.080 176 D CB 0.117 40.962 40.800 0.075 0.000 1.186 176 D HN 0.327 nan 8.370 nan 0.000 0.619 177 T N -2.032 112.532 114.554 0.018 0.000 2.946 177 T HA -0.120 4.231 4.350 0.003 0.000 0.271 177 T C 1.060 175.734 174.700 -0.044 0.000 1.104 177 T CA 1.931 64.026 62.100 -0.009 0.000 1.114 177 T CB -0.525 68.333 68.868 -0.017 0.000 0.867 177 T HN 0.505 nan 8.240 nan 0.000 0.513 178 S N -0.598 115.051 115.700 -0.085 0.000 3.053 178 S HA 0.314 4.786 4.470 0.003 0.000 0.255 178 S C -0.337 174.013 174.600 -0.416 0.000 0.976 178 S CA -0.877 57.182 58.200 -0.234 0.000 1.159 178 S CB 0.179 63.193 63.200 -0.310 0.000 1.110 178 S HN 0.493 nan 8.310 nan 0.000 0.633 179 H N -0.011 119.103 119.070 0.074 0.000 2.996 179 H HA 0.678 5.236 4.556 0.003 0.000 0.368 179 H C -1.560 173.850 175.328 0.136 0.000 1.185 179 H CA -0.568 55.545 56.048 0.109 0.000 1.160 179 H CB 2.159 32.060 29.762 0.232 0.000 1.820 179 H HN 0.151 nan 8.280 nan 0.000 0.547 180 V N 2.654 122.693 119.914 0.208 0.000 2.808 180 V HA 0.350 4.472 4.120 0.003 0.000 0.308 180 V C -1.266 174.887 176.094 0.098 0.000 1.099 180 V CA -0.813 61.596 62.300 0.182 0.000 0.920 180 V CB 1.959 33.832 31.823 0.085 0.000 1.014 180 V HN 0.572 nan 8.190 nan 0.000 0.425 181 Y N 0.777 121.122 120.300 0.074 0.000 2.570 181 Y HA 0.734 5.286 4.550 0.003 0.000 0.345 181 Y C 0.362 176.281 175.900 0.031 0.000 1.014 181 Y CA -0.847 57.289 58.100 0.059 0.000 1.063 181 Y CB 2.447 40.940 38.460 0.056 0.000 1.272 181 Y HN 0.535 nan 8.280 nan 0.000 0.477 182 T N 3.687 118.358 114.554 0.195 0.000 2.840 182 T HA 0.652 5.004 4.350 0.003 0.000 0.287 182 T C -1.194 173.494 174.700 -0.019 0.000 0.991 182 T CA -0.554 61.581 62.100 0.059 0.000 0.964 182 T CB 0.063 69.004 68.868 0.120 0.000 0.954 182 T HN 0.450 nan 8.240 nan 0.000 0.438 183 L N 4.918 126.026 121.223 -0.191 0.000 2.334 183 L HA 0.598 4.940 4.340 0.003 0.000 0.275 183 L C 0.271 176.863 176.870 -0.463 0.000 1.036 183 L CA -1.011 53.736 54.840 -0.156 0.000 0.807 183 L CB 1.320 43.349 42.059 -0.051 0.000 1.231 183 L HN 0.686 nan 8.230 nan 0.000 0.438 184 H N 1.764 120.876 119.070 0.069 0.000 2.616 184 H HA 0.368 4.926 4.556 0.003 0.000 0.229 184 H C -0.825 174.552 175.328 0.083 0.000 1.418 184 H CA -0.316 55.772 56.048 0.066 0.000 1.248 184 H CB 0.561 30.358 29.762 0.058 0.000 1.822 184 H HN 0.635 nan 8.280 nan 0.000 0.522 185 N N 0.042 118.823 118.700 0.134 0.000 3.255 185 N HA 0.435 5.177 4.740 0.003 0.000 0.359 185 N C 0.793 176.370 175.510 0.111 0.000 1.463 185 N CA 0.307 53.441 53.050 0.140 0.000 0.695 185 N CB 1.420 39.986 38.487 0.131 0.000 1.581 185 N HN 0.468 nan 8.380 nan 0.000 0.622 186 G N -0.325 108.537 108.800 0.102 0.000 2.750 186 G HA2 -0.189 3.773 3.960 0.003 0.000 0.228 186 G HA3 -0.189 3.773 3.960 0.003 0.000 0.228 186 G C -0.984 174.005 174.900 0.150 0.000 1.367 186 G CA 0.291 45.454 45.100 0.105 0.000 0.871 186 G HN 1.001 nan 8.290 nan 0.000 0.560 187 H N -1.134 117.951 119.070 0.024 0.000 3.012 187 H HA 0.601 5.159 4.556 0.003 0.000 0.367 187 H C 1.101 176.383 175.328 -0.077 0.000 1.211 187 H CA 0.026 56.052 56.048 -0.038 0.000 1.139 187 H CB 1.547 31.250 29.762 -0.097 0.000 1.838 187 H HN 0.643 nan 8.280 nan 0.000 0.550 188 K N 2.274 122.297 120.400 -0.628 0.000 2.152 188 K HA -0.086 4.236 4.320 0.003 0.000 0.206 188 K C 1.200 177.694 176.600 -0.177 0.000 1.048 188 K CA 1.568 57.644 56.287 -0.351 0.000 0.933 188 K CB -0.070 32.180 32.500 -0.416 0.000 0.721 188 K HN 0.655 nan 8.250 nan 0.000 0.447 189 L N 0.930 122.066 121.223 -0.144 0.000 2.265 189 L HA -0.183 4.159 4.340 0.003 0.000 0.215 189 L C 2.094 178.921 176.870 -0.072 0.000 1.117 189 L CA 0.676 55.324 54.840 -0.319 0.000 0.782 189 L CB -0.288 41.119 42.059 -1.085 0.000 0.914 189 L HN 0.231 nan 8.230 nan 0.000 0.441 190 L N -0.842 120.453 121.223 0.120 0.000 2.261 190 L HA -0.208 4.133 4.340 0.003 0.000 0.216 190 L C 2.377 179.343 176.870 0.161 0.000 1.114 190 L CA 1.137 56.166 54.840 0.316 0.000 0.777 190 L CB -0.752 41.479 42.059 0.287 0.000 0.910 190 L HN 0.218 nan 8.230 nan 0.000 0.440 191 T N -0.907 113.689 114.554 0.070 0.000 3.007 191 T HA -0.078 4.274 4.350 0.003 0.000 0.270 191 T C 1.641 176.358 174.700 0.028 0.000 1.107 191 T CA 0.902 63.023 62.100 0.035 0.000 1.118 191 T CB 0.014 68.879 68.868 -0.004 0.000 0.889 191 T HN 0.222 nan 8.240 nan 0.000 0.506 192 K N 0.852 121.275 120.400 0.039 0.000 2.358 192 K HA 0.243 4.564 4.320 0.003 0.000 0.197 192 K C -0.132 176.491 176.600 0.038 0.000 1.025 192 K CA 0.146 56.450 56.287 0.029 0.000 1.104 192 K CB 1.002 33.511 32.500 0.016 0.000 0.855 192 K HN 0.182 nan 8.250 nan 0.000 0.531 193 V N 2.005 121.956 119.914 0.061 0.000 2.334 193 V HA 0.098 4.220 4.120 0.003 0.000 0.281 193 V C 0.298 176.334 176.094 -0.097 0.000 1.016 193 V CA -0.690 61.593 62.300 -0.029 0.000 0.832 193 V CB 1.427 33.250 31.823 0.000 0.000 0.999 193 V HN 0.066 nan 8.190 nan 0.000 0.439 194 T N 4.024 118.491 114.554 -0.146 0.000 2.928 194 T HA 0.397 4.749 4.350 0.003 0.000 0.305 194 T C 1.285 175.886 174.700 -0.164 0.000 1.035 194 T CA 1.562 63.592 62.100 -0.116 0.000 1.145 194 T CB 0.223 69.032 68.868 -0.097 0.000 0.963 194 T HN 1.557 nan 8.240 nan 0.000 0.545 195 G N 2.950 111.740 108.800 -0.017 0.000 2.176 195 G HA2 -0.256 3.706 3.960 0.003 0.000 0.253 195 G HA3 -0.256 3.706 3.960 0.003 0.000 0.253 195 G C 1.224 176.271 174.900 0.245 0.000 0.979 195 G CA 0.537 45.702 45.100 0.108 0.000 0.641 195 G HN 1.216 nan 8.290 nan 0.000 0.530 196 A N 0.203 123.140 122.820 0.196 0.000 1.948 196 A HA 0.236 4.558 4.320 0.003 0.000 0.220 196 A C 2.743 180.483 177.584 0.260 0.000 1.177 196 A CA 2.499 54.742 52.037 0.343 0.000 0.636 196 A CB -0.919 18.246 19.000 0.275 0.000 0.815 196 A HN 1.632 nan 8.150 nan 0.000 0.449 197 G N -1.263 107.620 108.800 0.139 0.000 2.396 197 G HA2 -0.027 3.934 3.960 0.003 0.000 0.214 197 G HA3 -0.027 3.934 3.960 0.003 0.000 0.214 197 G C 1.790 176.696 174.900 0.009 0.000 1.166 197 G CA 1.136 46.269 45.100 0.054 0.000 0.793 197 G HN 0.494 nan 8.290 nan 0.000 0.533 198 S N 0.522 116.253 115.700 0.052 0.000 2.368 198 S HA -0.116 4.356 4.470 0.003 0.000 0.225 198 S C 2.166 176.775 174.600 0.014 0.000 1.030 198 S CA 1.201 59.423 58.200 0.036 0.000 0.999 198 S CB -0.302 62.940 63.200 0.070 0.000 0.844 198 S HN 0.287 nan 8.310 nan 0.000 0.459 199 L N 1.918 123.179 121.223 0.063 0.000 2.046 199 L HA 0.046 4.388 4.340 0.003 0.000 0.208 199 L C 1.961 178.705 176.870 -0.210 0.000 1.077 199 L CA 1.467 56.292 54.840 -0.024 0.000 0.747 199 L CB -0.716 41.364 42.059 0.034 0.000 0.896 199 L HN 0.296 nan 8.230 nan 0.000 0.432 200 L N -0.897 120.093 121.223 -0.387 0.000 1.989 200 L HA -0.271 4.071 4.340 0.003 0.000 0.211 200 L C 2.360 179.039 176.870 -0.318 0.000 1.071 200 L CA 2.286 56.717 54.840 -0.681 0.000 0.749 200 L CB -0.663 41.037 42.059 -0.598 0.000 0.890 200 L HN 0.368 nan 8.230 nan 0.000 0.431 201 T N -0.664 113.784 114.554 -0.177 0.000 2.665 201 T HA -0.208 4.144 4.350 0.003 0.000 0.268 201 T C 1.968 176.624 174.700 -0.073 0.000 1.035 201 T CA 1.854 63.894 62.100 -0.101 0.000 1.151 201 T CB -0.234 68.599 68.868 -0.060 0.000 0.862 201 T HN 0.388 nan 8.240 nan 0.000 0.438 202 S N 0.637 116.298 115.700 -0.065 0.000 2.382 202 S HA -0.067 4.405 4.470 0.003 0.000 0.228 202 S C 2.317 176.910 174.600 -0.013 0.000 1.027 202 S CA 0.722 58.905 58.200 -0.028 0.000 0.991 202 S CB -0.448 62.740 63.200 -0.019 0.000 0.823 202 S HN 0.296 nan 8.310 nan 0.000 0.469 203 V N 1.444 121.324 119.914 -0.057 0.000 2.343 203 V HA -0.141 3.981 4.120 0.003 0.000 0.247 203 V C 2.308 178.468 176.094 0.110 0.000 1.051 203 V CA 1.334 63.648 62.300 0.023 0.000 1.036 203 V CB -0.777 30.992 31.823 -0.090 0.000 0.654 203 V HN 0.331 nan 8.190 nan 0.000 0.451 204 V N 1.026 120.929 119.914 -0.018 0.000 2.287 204 V HA -0.241 3.881 4.120 0.003 0.000 0.248 204 V C 2.653 178.800 176.094 0.088 0.000 1.053 204 V CA 2.347 64.648 62.300 0.001 0.000 1.027 204 V CB -1.424 30.364 31.823 -0.058 0.000 0.646 204 V HN 0.623 nan 8.190 nan 0.000 0.447 205 G N -0.633 108.198 108.800 0.052 0.000 2.440 205 G HA2 -0.237 3.725 3.960 0.003 0.000 0.218 205 G HA3 -0.237 3.725 3.960 0.003 0.000 0.218 205 G C 1.778 176.726 174.900 0.080 0.000 1.154 205 G CA 1.113 46.245 45.100 0.052 0.000 0.767 205 G HN 0.628 nan 8.290 nan 0.000 0.552 206 A N 0.455 123.339 122.820 0.107 0.000 1.883 206 A HA 0.059 4.380 4.320 0.003 0.000 0.217 206 A C 2.172 179.797 177.584 0.069 0.000 1.186 206 A CA 1.547 53.633 52.037 0.081 0.000 0.624 206 A CB -0.584 18.473 19.000 0.094 0.000 0.822 206 A HN 0.288 nan 8.150 nan 0.000 0.444 207 F N -0.400 119.550 119.950 0.001 0.000 2.186 207 F HA -0.153 4.375 4.527 0.003 0.000 0.299 207 F C 2.618 178.424 175.800 0.010 0.000 1.090 207 F CA 0.929 58.936 58.000 0.012 0.000 1.307 207 F CB -0.807 38.201 39.000 0.013 0.000 1.019 207 F HN 0.241 nan 8.300 nan 0.000 0.489 208 C N -0.281 119.122 119.300 0.172 0.000 2.432 208 C HA -0.040 4.422 4.460 0.003 0.000 0.282 208 C C 2.947 177.960 174.990 0.039 0.000 1.388 208 C CA 0.876 59.947 59.018 0.088 0.000 1.777 208 C CB -1.739 26.036 27.740 0.058 0.000 1.882 208 C HN 0.450 nan 8.230 nan 0.000 0.520 209 A N 0.258 123.091 122.820 0.022 0.000 2.168 209 A HA 0.107 4.429 4.320 0.003 0.000 0.215 209 A C 1.834 179.385 177.584 -0.055 0.000 1.152 209 A CA 1.885 53.913 52.037 -0.015 0.000 0.716 209 A CB -0.223 18.768 19.000 -0.016 0.000 0.794 209 A HN 0.743 nan 8.150 nan 0.000 0.465 210 V N -4.203 115.682 119.914 -0.048 0.000 3.392 210 V HA 0.349 4.471 4.120 0.003 0.000 0.285 210 V C -0.114 175.967 176.094 -0.023 0.000 1.582 210 V CA 0.355 62.606 62.300 -0.081 0.000 1.034 210 V CB 0.189 31.966 31.823 -0.076 0.000 0.846 210 V HN 0.212 nan 8.190 nan 0.000 0.431 211 E N 1.257 121.474 120.200 0.028 0.000 2.114 211 E HA 0.429 4.781 4.350 0.003 0.000 0.266 211 E C 0.792 177.421 176.600 0.048 0.000 0.896 211 E CA -0.246 56.198 56.400 0.074 0.000 0.750 211 E CB 1.810 31.603 29.700 0.155 0.000 1.121 211 E HN 0.298 nan 8.360 nan 0.000 0.413 212 E N 2.787 123.004 120.200 0.028 0.000 2.070 212 E HA -0.180 4.172 4.350 0.003 0.000 0.197 212 E C 0.243 176.823 176.600 -0.033 0.000 1.004 212 E CA 1.237 57.635 56.400 -0.003 0.000 0.805 212 E CB -0.204 29.493 29.700 -0.004 0.000 0.744 212 E HN 0.583 nan 8.360 nan 0.000 0.451 213 N N 1.283 119.944 118.700 -0.064 0.000 2.401 213 N HA 0.003 4.745 4.740 0.003 0.000 0.255 213 N C -1.759 173.675 175.510 -0.125 0.000 1.110 213 N CA -1.258 51.668 53.050 -0.207 0.000 0.949 213 N CB 1.025 39.158 38.487 -0.590 0.000 1.110 213 N HN -0.123 nan 8.380 nan 0.000 0.490 214 P HA -0.216 nan 4.420 nan 0.000 0.215 214 P C 1.486 178.770 177.300 -0.028 0.000 1.153 214 P CA 0.812 63.891 63.100 -0.036 0.000 0.853 214 P CB 0.169 31.848 31.700 -0.035 0.000 0.788 215 L N -0.716 120.460 121.223 -0.079 0.000 2.046 215 L HA -0.089 4.252 4.340 0.003 0.000 0.208 215 L C 2.626 179.544 176.870 0.080 0.000 1.077 215 L CA 1.672 56.497 54.840 -0.026 0.000 0.747 215 L CB -1.599 40.439 42.059 -0.035 0.000 0.896 215 L HN -0.169 nan 8.230 nan 0.000 0.432 216 F N -0.610 119.277 119.950 -0.105 0.000 2.186 216 F HA -0.178 4.351 4.527 0.003 0.000 0.299 216 F C 2.496 178.259 175.800 -0.062 0.000 1.090 216 F CA 0.290 58.216 58.000 -0.123 0.000 1.307 216 F CB -0.525 38.434 39.000 -0.067 0.000 1.019 216 F HN 0.288 nan 8.300 nan 0.000 0.489 217 A N 0.705 123.637 122.820 0.188 0.000 1.865 217 A HA -0.201 4.121 4.320 0.003 0.000 0.217 217 A C 2.390 179.988 177.584 0.025 0.000 1.191 217 A CA 1.922 54.064 52.037 0.174 0.000 0.623 217 A CB -1.242 17.850 19.000 0.153 0.000 0.826 217 A HN 0.331 nan 8.150 nan 0.000 0.444 218 A N -0.155 122.656 122.820 -0.016 0.000 1.883 218 A HA -0.136 4.186 4.320 0.003 0.000 0.217 218 A C 2.160 179.652 177.584 -0.153 0.000 1.186 218 A CA 1.686 53.671 52.037 -0.087 0.000 0.624 218 A CB -0.685 18.286 19.000 -0.048 0.000 0.822 218 A HN 0.526 nan 8.150 nan 0.000 0.444 219 I N -0.389 120.107 120.570 -0.123 0.000 2.179 219 I HA -0.289 3.882 4.170 0.003 0.000 0.242 219 I C 3.010 179.011 176.117 -0.194 0.000 1.088 219 I CA 1.123 62.330 61.300 -0.154 0.000 1.357 219 I CB -0.432 37.439 38.000 -0.215 0.000 1.051 219 I HN 0.371 nan 8.210 nan 0.000 0.409 220 A N 0.785 123.483 122.820 -0.203 0.000 1.877 220 A HA -0.182 4.139 4.320 0.003 0.000 0.216 220 A C 2.549 179.670 177.584 -0.772 0.000 1.186 220 A CA 1.985 53.873 52.037 -0.247 0.000 0.620 220 A CB -0.901 18.143 19.000 0.073 0.000 0.822 220 A HN 0.442 nan 8.150 nan 0.000 0.443 221 A N 0.020 122.063 122.820 -1.296 0.000 1.877 221 A HA -0.096 4.225 4.320 0.003 0.000 0.216 221 A C 2.117 179.370 177.584 -0.552 0.000 1.186 221 A CA 1.605 52.718 52.037 -1.541 0.000 0.620 221 A CB -0.651 17.787 19.000 -0.937 0.000 0.822 221 A HN 0.511 nan 8.150 nan 0.000 0.443 222 I N -0.229 120.148 120.570 -0.322 0.000 2.394 222 I HA -0.188 3.984 4.170 0.003 0.000 0.251 222 I C 2.560 178.667 176.117 -0.018 0.000 1.136 222 I CA 1.274 62.511 61.300 -0.105 0.000 1.425 222 I CB -0.310 37.641 38.000 -0.081 0.000 1.079 222 I HN 0.224 nan 8.210 nan 0.000 0.425 223 S N 0.437 116.093 115.700 -0.073 0.000 2.355 223 S HA -0.129 4.343 4.470 0.003 0.000 0.222 223 S C 2.239 176.855 174.600 0.026 0.000 1.031 223 S CA 1.538 59.736 58.200 -0.003 0.000 0.993 223 S CB -0.166 63.030 63.200 -0.008 0.000 0.859 223 S HN 0.372 nan 8.310 nan 0.000 0.453 224 S N 0.770 116.468 115.700 -0.004 0.000 2.359 224 S HA -0.147 4.325 4.470 0.003 0.000 0.224 224 S C 1.661 176.312 174.600 0.086 0.000 1.035 224 S CA 1.440 59.679 58.200 0.066 0.000 1.018 224 S CB -0.589 62.699 63.200 0.148 0.000 0.876 224 S HN 0.570 nan 8.310 nan 0.000 0.448 225 Y N 2.401 122.673 120.300 -0.047 0.000 2.128 225 Y HA -0.136 4.416 4.550 0.003 0.000 0.284 225 Y C 2.483 178.385 175.900 0.004 0.000 1.154 225 Y CA 1.324 59.411 58.100 -0.021 0.000 1.149 225 Y CB -1.029 37.408 38.460 -0.039 0.000 0.976 225 Y HN 0.238 nan 8.280 nan 0.000 0.505 226 G N -1.104 107.744 108.800 0.079 0.000 2.422 226 G HA2 -0.203 3.758 3.960 0.003 0.000 0.218 226 G HA3 -0.203 3.758 3.960 0.003 0.000 0.218 226 G C 1.707 176.600 174.900 -0.013 0.000 1.146 226 G CA 1.243 46.361 45.100 0.031 0.000 0.769 226 G HN 0.364 nan 8.290 nan 0.000 0.547 227 V N 1.395 121.300 119.914 -0.015 0.000 2.379 227 V HA -0.065 4.056 4.120 0.003 0.000 0.245 227 V C 3.297 179.281 176.094 -0.182 0.000 1.044 227 V CA 1.836 64.088 62.300 -0.080 0.000 1.036 227 V CB -0.716 31.086 31.823 -0.035 0.000 0.664 227 V HN 0.461 nan 8.190 nan 0.000 0.453 228 A N 0.256 122.987 122.820 -0.147 0.000 1.883 228 A HA -0.171 4.150 4.320 0.003 0.000 0.217 228 A C 2.453 179.921 177.584 -0.194 0.000 1.186 228 A CA 2.246 54.176 52.037 -0.178 0.000 0.624 228 A CB -0.892 18.013 19.000 -0.159 0.000 0.822 228 A HN 0.571 nan 8.150 nan 0.000 0.444 229 A N -0.871 121.830 122.820 -0.199 0.000 1.908 229 A HA -0.258 4.064 4.320 0.003 0.000 0.218 229 A C 2.145 179.764 177.584 0.058 0.000 1.181 229 A CA 1.855 53.858 52.037 -0.057 0.000 0.627 229 A CB -0.632 18.352 19.000 -0.027 0.000 0.818 229 A HN 0.673 nan 8.150 nan 0.000 0.445 230 Q N -0.532 119.244 119.800 -0.041 0.000 2.020 230 Q HA -0.137 4.205 4.340 0.003 0.000 0.202 230 Q C 2.167 178.046 176.000 -0.203 0.000 0.982 230 Q CA 1.635 57.384 55.803 -0.089 0.000 0.838 230 Q CB -0.362 28.294 28.738 -0.136 0.000 0.899 230 Q HN 0.694 nan 8.270 nan 0.000 0.423 231 L N 0.132 121.167 121.223 -0.312 0.000 2.013 231 L HA -0.253 4.089 4.340 0.003 0.000 0.212 231 L C 2.535 179.311 176.870 -0.157 0.000 1.073 231 L CA 1.163 55.818 54.840 -0.307 0.000 0.753 231 L CB -0.702 41.161 42.059 -0.326 0.000 0.890 231 L HN 0.258 nan 8.230 nan 0.000 0.432 232 A N -0.131 122.629 122.820 -0.100 0.000 1.940 232 A HA -0.179 4.143 4.320 0.003 0.000 0.219 232 A C 2.495 180.130 177.584 0.085 0.000 1.176 232 A CA 1.794 53.812 52.037 -0.032 0.000 0.631 232 A CB -0.662 18.265 19.000 -0.122 0.000 0.814 232 A HN 0.437 nan 8.150 nan 0.000 0.446 233 A N -1.037 121.821 122.820 0.063 0.000 1.969 233 A HA -0.103 4.219 4.320 0.003 0.000 0.218 233 A C 2.120 179.587 177.584 -0.196 0.000 1.169 233 A CA 1.953 53.871 52.037 -0.197 0.000 0.635 233 A CB -0.383 18.128 19.000 -0.815 0.000 0.810 233 A HN 0.556 nan 8.150 nan 0.000 0.445 234 Q N -0.176 119.543 119.800 -0.134 0.000 2.049 234 Q HA -0.198 4.144 4.340 0.003 0.000 0.198 234 Q C 2.135 178.108 176.000 -0.046 0.000 0.971 234 Q CA 2.251 58.008 55.803 -0.078 0.000 0.833 234 Q CB -0.440 28.265 28.738 -0.054 0.000 0.896 234 Q HN 0.599 nan 8.270 nan 0.000 0.434 235 Q N -0.718 119.057 119.800 -0.042 0.000 2.226 235 Q HA -0.079 4.262 4.340 0.003 0.000 0.204 235 Q C 1.524 177.520 176.000 -0.007 0.000 0.975 235 Q CA 2.185 57.975 55.803 -0.022 0.000 0.866 235 Q CB -0.426 28.295 28.738 -0.028 0.000 0.915 235 Q HN 0.464 nan 8.270 nan 0.000 0.440 236 T N -0.245 114.310 114.554 0.003 0.000 2.852 236 T HA 0.309 4.660 4.350 0.003 0.000 0.256 236 T C 1.130 175.827 174.700 -0.006 0.000 1.038 236 T CA 1.050 63.166 62.100 0.026 0.000 1.141 236 T CB -0.545 68.385 68.868 0.103 0.000 0.869 236 T HN 0.575 nan 8.240 nan 0.000 0.439 237 A N 2.137 124.932 122.820 -0.043 0.000 5.195 237 A HA -0.324 3.998 4.320 0.003 0.000 0.310 237 A C 1.105 178.672 177.584 -0.029 0.000 1.951 237 A CA 2.131 54.145 52.037 -0.038 0.000 0.714 237 A CB -1.792 17.199 19.000 -0.014 0.000 1.301 237 A HN 0.708 nan 8.150 nan 0.000 0.369 238 D N -0.289 120.105 120.400 -0.010 0.000 2.342 238 D HA 0.316 4.958 4.640 0.003 0.000 0.221 238 D C 1.104 177.405 176.300 0.001 0.000 1.101 238 D CA 0.756 54.754 54.000 -0.005 0.000 0.837 238 D CB 0.194 40.994 40.800 -0.000 0.000 0.938 238 D HN 0.671 nan 8.370 nan 0.000 0.508 239 K N 0.316 120.720 120.400 0.007 0.000 2.002 239 K HA 0.218 4.540 4.320 0.003 0.000 0.209 239 K C 1.030 177.642 176.600 0.020 0.000 1.048 239 K CA 1.233 57.529 56.287 0.015 0.000 0.930 239 K CB -0.101 32.412 32.500 0.022 0.000 0.714 239 K HN 0.318 nan 8.250 nan 0.000 0.438 240 G N -1.476 107.341 108.800 0.028 0.000 2.361 240 G HA2 -0.024 3.938 3.960 0.003 0.000 0.305 240 G HA3 -0.024 3.938 3.960 0.003 0.000 0.305 240 G C -2.726 172.217 174.900 0.071 0.000 1.367 240 G CA -0.975 44.144 45.100 0.033 0.000 0.951 240 G HN -0.229 nan 8.290 nan 0.000 0.615 241 P HA -0.011 nan 4.420 nan 0.000 0.215 241 P C 2.100 179.482 177.300 0.137 0.000 1.153 241 P CA 2.199 65.370 63.100 0.118 0.000 0.853 241 P CB 0.030 31.767 31.700 0.061 0.000 0.788 242 G N -0.627 108.216 108.800 0.072 0.000 2.459 242 G HA2 -0.256 3.706 3.960 0.003 0.000 0.217 242 G HA3 -0.256 3.706 3.960 0.003 0.000 0.217 242 G C 1.698 176.632 174.900 0.057 0.000 1.183 242 G CA 1.104 46.233 45.100 0.047 0.000 0.776 242 G HN 0.198 nan 8.290 nan 0.000 0.552 243 S N 0.275 116.017 115.700 0.069 0.000 2.399 243 S HA -0.079 4.393 4.470 0.003 0.000 0.231 243 S C 1.871 176.523 174.600 0.085 0.000 1.022 243 S CA 1.038 59.274 58.200 0.060 0.000 0.983 243 S CB -0.326 62.907 63.200 0.055 0.000 0.803 243 S HN 0.400 nan 8.310 nan 0.000 0.480 244 F N 2.650 122.588 119.950 -0.019 0.000 2.102 244 F HA -0.130 4.399 4.527 0.003 0.000 0.298 244 F C 2.535 178.338 175.800 0.003 0.000 1.105 244 F CA 1.821 59.806 58.000 -0.026 0.000 1.239 244 F CB -0.831 38.152 39.000 -0.028 0.000 0.991 244 F HN 0.195 nan 8.300 nan 0.000 0.474 245 Q N 0.347 120.080 119.800 -0.113 0.000 2.077 245 Q HA -0.230 4.112 4.340 0.003 0.000 0.206 245 Q C 2.109 178.060 176.000 -0.081 0.000 0.989 245 Q CA 2.378 58.094 55.803 -0.145 0.000 0.853 245 Q CB -0.270 28.431 28.738 -0.061 0.000 0.907 245 Q HN 0.435 nan 8.270 nan 0.000 0.418 246 I N 1.080 121.621 120.570 -0.049 0.000 2.202 246 I HA -0.193 3.978 4.170 0.003 0.000 0.242 246 I C 2.387 178.453 176.117 -0.085 0.000 1.091 246 I CA 1.194 62.477 61.300 -0.029 0.000 1.368 246 I CB -1.422 36.574 38.000 -0.008 0.000 1.058 246 I HN 0.292 nan 8.210 nan 0.000 0.410 247 E N 0.827 120.955 120.200 -0.120 0.000 2.118 247 E HA -0.198 4.154 4.350 0.003 0.000 0.195 247 E C 2.228 178.698 176.600 -0.216 0.000 0.992 247 E CA 0.678 56.998 56.400 -0.133 0.000 0.804 247 E CB -0.457 29.191 29.700 -0.086 0.000 0.741 247 E HN 0.308 nan 8.360 nan 0.000 0.458 248 L N 0.682 121.673 121.223 -0.387 0.000 2.042 248 L HA -0.186 4.156 4.340 0.003 0.000 0.210 248 L C 2.250 178.988 176.870 -0.220 0.000 1.076 248 L CA 1.408 56.001 54.840 -0.411 0.000 0.749 248 L CB -0.763 40.937 42.059 -0.599 0.000 0.893 248 L HN 0.184 nan 8.230 nan 0.000 0.432 249 L N -0.183 120.953 121.223 -0.145 0.000 2.046 249 L HA -0.271 4.071 4.340 0.003 0.000 0.208 249 L C 2.277 179.090 176.870 -0.096 0.000 1.077 249 L CA 1.792 56.564 54.840 -0.112 0.000 0.747 249 L CB -0.573 41.447 42.059 -0.065 0.000 0.896 249 L HN 0.431 nan 8.230 nan 0.000 0.432 250 N N -0.285 118.361 118.700 -0.089 0.000 2.058 250 N HA -0.214 4.528 4.740 0.003 0.000 0.191 250 N C 1.754 177.217 175.510 -0.078 0.000 1.037 250 N CA 1.014 54.021 53.050 -0.072 0.000 0.848 250 N CB -0.003 38.446 38.487 -0.065 0.000 1.021 250 N HN 0.080 nan 8.380 nan 0.000 0.422 251 K N 1.223 121.561 120.400 -0.104 0.000 2.152 251 K HA -0.006 4.315 4.320 0.003 0.000 0.206 251 K C 1.695 178.243 176.600 -0.086 0.000 1.048 251 K CA 0.686 56.910 56.287 -0.106 0.000 0.933 251 K CB -0.341 32.073 32.500 -0.143 0.000 0.721 251 K HN 0.203 nan 8.250 nan 0.000 0.447 252 L N -0.149 121.024 121.223 -0.083 0.000 2.353 252 L HA -0.133 4.209 4.340 0.003 0.000 0.220 252 L C 2.247 179.103 176.870 -0.023 0.000 1.133 252 L CA 1.043 55.861 54.840 -0.038 0.000 0.798 252 L CB -0.284 41.757 42.059 -0.030 0.000 0.922 252 L HN 0.184 nan 8.230 nan 0.000 0.445 253 S N -1.462 114.214 115.700 -0.040 0.000 2.460 253 S HA -0.072 4.400 4.470 0.003 0.000 0.226 253 S C 1.942 176.525 174.600 -0.029 0.000 1.057 253 S CA 1.048 59.229 58.200 -0.032 0.000 0.948 253 S CB 0.128 63.306 63.200 -0.037 0.000 0.822 253 S HN 0.297 nan 8.310 nan 0.000 0.512 254 T N 1.518 116.049 114.554 -0.038 0.000 2.851 254 T HA 0.136 4.488 4.350 0.003 0.000 0.262 254 T C 0.769 175.449 174.700 -0.033 0.000 1.043 254 T CA 0.704 62.782 62.100 -0.037 0.000 1.140 254 T CB -0.332 68.508 68.868 -0.047 0.000 0.872 254 T HN 0.253 nan 8.240 nan 0.000 0.446 255 V N 3.681 123.570 119.914 -0.042 0.000 2.752 255 V HA 0.147 4.269 4.120 0.003 0.000 0.306 255 V C 0.633 176.725 176.094 -0.003 0.000 1.099 255 V CA 0.551 62.829 62.300 -0.036 0.000 1.240 255 V CB 0.509 32.307 31.823 -0.042 0.000 0.887 255 V HN 0.674 nan 8.190 nan 0.000 0.499 256 T N 2.119 116.679 114.554 0.009 0.000 2.949 256 T HA 0.386 4.738 4.350 0.003 0.000 0.287 256 T C 0.905 175.633 174.700 0.047 0.000 1.034 256 T CA 0.003 62.118 62.100 0.026 0.000 1.018 256 T CB 1.489 70.374 68.868 0.028 0.000 1.135 256 T HN 0.757 nan 8.240 nan 0.000 0.532 257 E N 0.064 120.291 120.200 0.045 0.000 2.085 257 E HA -0.262 4.090 4.350 0.003 0.000 0.194 257 E C 1.967 178.608 176.600 0.068 0.000 0.994 257 E CA 1.460 57.893 56.400 0.056 0.000 0.801 257 E CB -0.039 29.684 29.700 0.039 0.000 0.743 257 E HN 0.784 nan 8.360 nan 0.000 0.453 258 Q N 0.290 120.128 119.800 0.064 0.000 2.002 258 Q HA -0.207 4.135 4.340 0.003 0.000 0.204 258 Q C 1.906 177.982 176.000 0.126 0.000 0.988 258 Q CA 2.104 57.955 55.803 0.079 0.000 0.843 258 Q CB 0.015 28.794 28.738 0.069 0.000 0.908 258 Q HN 0.294 nan 8.270 nan 0.000 0.420 259 D N -0.585 119.896 120.400 0.135 0.000 2.149 259 D HA -0.174 4.468 4.640 0.003 0.000 0.194 259 D C 1.907 178.358 176.300 0.251 0.000 1.001 259 D CA 1.427 55.552 54.000 0.208 0.000 0.849 259 D CB -0.126 40.704 40.800 0.050 0.000 0.939 259 D HN 0.167 nan 8.370 nan 0.000 0.449 260 V N 1.009 121.014 119.914 0.152 0.000 2.270 260 V HA -0.243 3.879 4.120 0.003 0.000 0.245 260 V C 2.545 178.729 176.094 0.151 0.000 1.043 260 V CA 1.524 63.912 62.300 0.146 0.000 1.014 260 V CB -0.630 31.260 31.823 0.112 0.000 0.645 260 V HN 0.171 nan 8.190 nan 0.000 0.447 261 Q N -0.270 119.600 119.800 0.117 0.000 2.197 261 Q HA -0.268 4.074 4.340 0.003 0.000 0.207 261 Q C 2.238 178.291 176.000 0.087 0.000 0.984 261 Q CA 2.002 57.856 55.803 0.085 0.000 0.869 261 Q CB -0.132 28.643 28.738 0.062 0.000 0.906 261 Q HN 0.740 nan 8.270 nan 0.000 0.426 262 E N -0.740 119.542 120.200 0.137 0.000 2.021 262 E HA -0.141 4.211 4.350 0.003 0.000 0.189 262 E C 1.608 178.226 176.600 0.029 0.000 0.980 262 E CA 0.980 57.424 56.400 0.073 0.000 0.803 262 E CB -0.049 29.723 29.700 0.120 0.000 0.766 262 E HN 0.400 nan 8.360 nan 0.000 0.449 263 W N 1.254 122.569 121.300 0.025 0.000 2.576 263 W HA 0.287 4.949 4.660 0.003 0.000 0.270 263 W C 0.733 177.275 176.519 0.038 0.000 1.255 263 W CA -0.031 57.332 57.345 0.031 0.000 1.314 263 W CB -0.245 29.235 29.460 0.033 0.000 1.101 263 W HN -0.109 nan 8.180 nan 0.000 0.595 264 A N 1.433 124.404 122.820 0.252 0.000 2.573 264 A HA 0.274 4.596 4.320 0.003 0.000 0.250 264 A C 0.551 178.213 177.584 0.130 0.000 1.049 264 A CA 0.982 53.117 52.037 0.163 0.000 0.767 264 A CB -0.446 18.622 19.000 0.114 0.000 0.965 264 A HN 0.205 nan 8.150 nan 0.000 0.514 265 T N 1.769 116.409 114.554 0.143 0.000 3.053 265 T HA 0.617 4.969 4.350 0.003 0.000 0.363 265 T C -0.389 174.418 174.700 0.179 0.000 1.239 265 T CA -0.302 61.884 62.100 0.144 0.000 1.071 265 T CB -0.369 68.595 68.868 0.161 0.000 1.089 265 T HN 0.389 nan 8.240 nan 0.000 0.527 266 I N 2.195 122.851 120.570 0.144 0.000 2.377 266 I HA 0.589 4.761 4.170 0.003 0.000 0.293 266 I C -0.131 176.101 176.117 0.191 0.000 0.987 266 I CA -0.828 60.575 61.300 0.171 0.000 1.185 266 I CB 1.850 39.925 38.000 0.125 0.000 1.341 266 I HN 0.468 nan 8.210 nan 0.000 0.455 267 E N 4.653 124.993 120.200 0.232 0.000 2.241 267 E HA 0.372 4.724 4.350 0.003 0.000 0.263 267 E C -0.804 175.831 176.600 0.057 0.000 0.882 267 E CA -0.817 55.672 56.400 0.148 0.000 0.769 267 E CB 1.646 31.443 29.700 0.161 0.000 1.185 267 E HN 0.389 nan 8.360 nan 0.000 0.415 268 R N 2.341 122.773 120.500 -0.114 0.000 2.357 268 R HA 0.522 4.864 4.340 0.003 0.000 0.296 268 R C -1.107 175.076 176.300 -0.196 0.000 1.052 268 R CA -0.400 55.449 56.100 -0.418 0.000 0.988 268 R CB 0.797 30.802 30.300 -0.492 0.000 1.025 268 R HN 0.310 nan 8.270 nan 0.000 0.469 269 V N 4.400 124.204 119.914 -0.183 0.000 2.472 269 V HA 0.170 4.291 4.120 0.003 0.000 0.290 269 V C 0.768 176.827 176.094 -0.058 0.000 1.037 269 V CA -0.367 61.889 62.300 -0.072 0.000 0.908 269 V CB 1.794 33.602 31.823 -0.026 0.000 0.985 269 V HN 1.067 nan 8.190 nan 0.000 0.454 270 T N 2.688 117.223 114.554 -0.032 0.000 2.812 270 T HA 0.068 4.420 4.350 0.003 0.000 0.264 270 T C 0.660 175.353 174.700 -0.011 0.000 1.042 270 T CA 1.039 63.127 62.100 -0.019 0.000 1.140 270 T CB -0.044 68.816 68.868 -0.012 0.000 0.870 270 T HN 0.590 nan 8.240 nan 0.000 0.445 271 V N 0.000 119.910 119.914 -0.007 0.000 2.409 271 V HA 0.000 4.122 4.120 0.003 0.000 0.244 271 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 271 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 271 V HN 0.000 nan 8.190 nan 0.000 0.556