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 3euf_1_C DATA FIRST_RESID 16 DATA SEQUENCE DCPVRLLNPN IAKMKEDILY HFNLTTSRHN FPALFGDVKF VCVGGSPSRM DATA SEQUENCE KAFIRCVGAE LGLDCPGRDY PNICAGTDRY AMYKVGPVLS VSHGMGIPSI DATA SEQUENCE SIMLHELIKL LYYARCSNVT IIRIGTSGGI GLEPGTVVIT EQAVDTCFKA DATA SEQUENCE EFEQIVLGKR VIRKTDLNKK LVQELLLCSA ELSEFTTVVG NTMCTLDFYE DATA SEQUENCE GQGRLDGALC SYTEKDKQAY LEAAYAAGVR NIEMESSVFA AMCSACGLQA DATA SEQUENCE AVVCVTLLNR LEGDQISSPR NVLSEYQQRP QRLVSYFIKK KLSK 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.298 176.300 -0.004 0.000 2.045 16 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 16 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 17 C N 4.870 124.167 119.300 -0.004 0.000 2.657 17 C HA 0.421 4.882 4.460 0.001 0.000 0.404 17 C C -2.122 172.869 174.990 0.002 0.000 1.369 17 C CA -0.967 58.050 59.018 -0.001 0.000 1.665 17 C CB -0.592 27.145 27.740 -0.005 0.000 2.453 17 C HN 0.117 nan 8.230 nan 0.000 0.599 18 P HA 0.102 nan 4.420 nan 0.000 0.275 18 P C -0.352 176.970 177.300 0.037 0.000 1.227 18 P CA 0.141 63.257 63.100 0.026 0.000 0.781 18 P CB 0.478 32.202 31.700 0.039 0.000 0.906 19 V N 4.392 124.334 119.914 0.047 0.000 2.644 19 V HA -0.052 4.069 4.120 0.001 0.000 0.305 19 V C 1.365 177.537 176.094 0.129 0.000 1.053 19 V CA 0.674 63.011 62.300 0.062 0.000 1.186 19 V CB -0.837 31.028 31.823 0.070 0.000 0.895 19 V HN 0.693 nan 8.190 nan 0.000 0.490 20 R N 5.566 126.095 120.500 0.049 0.000 2.854 20 R HA 0.797 5.138 4.340 0.001 0.000 0.271 20 R C -1.465 174.751 176.300 -0.139 0.000 0.994 20 R CA -0.981 55.124 56.100 0.008 0.000 0.945 20 R CB 1.569 31.866 30.300 -0.004 0.000 1.194 20 R HN 0.537 nan 8.270 nan 0.000 0.476 21 L N 1.859 122.904 121.223 -0.296 0.000 2.331 21 L HA 0.501 4.842 4.340 0.001 0.000 0.268 21 L C -0.035 176.721 176.870 -0.190 0.000 1.015 21 L CA -1.247 53.407 54.840 -0.310 0.000 0.807 21 L CB 1.547 43.298 42.059 -0.513 0.000 1.293 21 L HN 0.548 nan 8.230 nan 0.000 0.451 22 L N 2.109 123.247 121.223 -0.141 0.000 2.732 22 L HA 0.393 4.734 4.340 0.001 0.000 0.246 22 L C -0.703 176.124 176.870 -0.072 0.000 1.407 22 L CA -0.056 54.730 54.840 -0.089 0.000 0.861 22 L CB 0.272 42.293 42.059 -0.064 0.000 1.161 22 L HN 0.485 nan 8.230 nan 0.000 0.510 23 N N 1.316 119.961 118.700 -0.091 0.000 2.629 23 N HA 0.278 5.019 4.740 0.001 0.000 0.277 23 N C -1.907 173.565 175.510 -0.063 0.000 1.188 23 N CA -1.157 51.853 53.050 -0.066 0.000 0.835 23 N CB 2.197 40.645 38.487 -0.066 0.000 1.420 23 N HN -0.107 nan 8.380 nan 0.000 0.542 24 P HA -0.058 nan 4.420 nan 0.000 0.218 24 P C 0.571 177.866 177.300 -0.009 0.000 1.149 24 P CA 0.864 63.952 63.100 -0.021 0.000 0.817 24 P CB 0.475 32.168 31.700 -0.012 0.000 0.785 25 N N 0.151 118.845 118.700 -0.010 0.000 2.272 25 N HA -0.099 4.642 4.740 0.001 0.000 0.185 25 N C 1.707 177.226 175.510 0.015 0.000 1.014 25 N CA 0.866 53.917 53.050 0.002 0.000 0.870 25 N CB -0.367 38.119 38.487 -0.002 0.000 0.975 25 N HN 0.175 nan 8.380 nan 0.000 0.433 26 I N 1.575 122.152 120.570 0.010 0.000 2.286 26 I HA -0.178 3.993 4.170 0.001 0.000 0.248 26 I C 2.461 178.634 176.117 0.094 0.000 1.115 26 I CA 0.504 61.835 61.300 0.051 0.000 1.392 26 I CB -1.488 36.516 38.000 0.008 0.000 1.065 26 I HN 0.023 nan 8.210 nan 0.000 0.418 27 A N 1.153 124.018 122.820 0.075 0.000 1.883 27 A HA -0.225 4.096 4.320 0.001 0.000 0.217 27 A C 2.204 179.824 177.584 0.059 0.000 1.186 27 A CA 1.608 53.697 52.037 0.087 0.000 0.624 27 A CB -0.621 18.420 19.000 0.068 0.000 0.822 27 A HN 0.405 nan 8.150 nan 0.000 0.444 28 K N -0.830 119.595 120.400 0.041 0.000 2.574 28 K HA 0.073 4.393 4.320 0.001 0.000 0.193 28 K C 0.082 176.697 176.600 0.026 0.000 1.035 28 K CA 0.243 56.547 56.287 0.028 0.000 0.982 28 K CB -0.229 32.282 32.500 0.019 0.000 0.795 28 K HN 0.511 nan 8.250 nan 0.000 0.491 29 M N 0.915 120.537 119.600 0.037 0.000 2.188 29 M HA 0.085 4.566 4.480 0.001 0.000 0.357 29 M C 1.226 177.532 176.300 0.010 0.000 1.204 29 M CA -0.071 55.246 55.300 0.028 0.000 1.095 29 M CB 1.377 34.004 32.600 0.044 0.000 1.604 29 M HN -0.084 nan 8.290 nan 0.000 0.464 30 K N 1.762 122.162 120.400 0.001 0.000 1.969 30 K HA -0.102 4.219 4.320 0.001 0.000 0.216 30 K C 0.280 176.860 176.600 -0.034 0.000 1.048 30 K CA 1.500 57.780 56.287 -0.011 0.000 0.948 30 K CB 0.434 32.931 32.500 -0.004 0.000 0.726 30 K HN 0.562 nan 8.250 nan 0.000 0.442 31 E N -0.127 120.053 120.200 -0.032 0.000 2.410 31 E HA 0.225 4.576 4.350 0.001 0.000 0.269 31 E C -1.519 175.053 176.600 -0.046 0.000 0.937 31 E CA -0.631 55.731 56.400 -0.063 0.000 0.793 31 E CB 1.860 31.539 29.700 -0.035 0.000 1.314 31 E HN 0.108 nan 8.360 nan 0.000 0.447 32 D N 0.635 120.988 120.400 -0.079 0.000 2.787 32 D HA 0.463 5.104 4.640 0.001 0.000 0.246 32 D C -1.018 175.325 176.300 0.071 0.000 1.150 32 D CA -0.497 53.508 54.000 0.009 0.000 0.864 32 D CB 1.190 42.024 40.800 0.057 0.000 1.481 32 D HN 0.265 nan 8.370 nan 0.000 0.509 33 I N 3.519 124.160 120.570 0.118 0.000 2.339 33 I HA 0.242 4.413 4.170 0.001 0.000 0.290 33 I C 0.145 176.378 176.117 0.194 0.000 0.994 33 I CA -0.620 60.780 61.300 0.165 0.000 1.191 33 I CB 1.428 39.525 38.000 0.161 0.000 1.343 33 I HN 0.216 nan 8.210 nan 0.000 0.458 34 L N 7.155 128.518 121.223 0.234 0.000 2.422 34 L HA 0.124 4.465 4.340 0.001 0.000 0.256 34 L C 0.939 177.904 176.870 0.159 0.000 1.202 34 L CA -0.201 54.757 54.840 0.196 0.000 1.119 34 L CB -0.400 41.834 42.059 0.293 0.000 1.383 34 L HN 0.702 nan 8.230 nan 0.000 0.411 35 Y N 1.515 121.814 120.300 -0.002 0.000 2.165 35 Y HA -0.301 4.250 4.550 0.001 0.000 0.286 35 Y C 2.044 177.827 175.900 -0.195 0.000 1.155 35 Y CA 1.976 60.001 58.100 -0.125 0.000 1.164 35 Y CB 0.033 38.337 38.460 -0.261 0.000 0.978 35 Y HN 0.570 nan 8.280 nan 0.000 0.513 36 H N -2.242 116.935 119.070 0.178 0.000 2.551 36 H HA 0.025 4.582 4.556 0.001 0.000 0.266 36 H C 0.805 176.341 175.328 0.348 0.000 0.977 36 H CA 0.805 56.980 56.048 0.212 0.000 1.163 36 H CB -0.101 29.858 29.762 0.327 0.000 1.381 36 H HN 0.276 nan 8.280 nan 0.000 0.581 37 F N -0.218 119.868 119.950 0.227 0.000 2.721 37 F HA 0.163 4.691 4.527 0.001 0.000 0.301 37 F C 0.950 176.774 175.800 0.040 0.000 1.096 37 F CA -0.367 57.715 58.000 0.136 0.000 1.308 37 F CB -0.318 38.746 39.000 0.107 0.000 1.086 37 F HN 0.040 nan 8.300 nan 0.000 0.587 38 N N 1.322 120.109 118.700 0.145 0.000 2.727 38 N HA -0.230 4.511 4.740 0.001 0.000 0.249 38 N C -1.056 174.548 175.510 0.156 0.000 1.048 38 N CA 0.415 53.493 53.050 0.048 0.000 0.714 38 N CB -1.327 37.166 38.487 0.010 0.000 0.959 38 N HN 0.274 nan 8.380 nan 0.000 0.544 39 L N -0.287 121.081 121.223 0.242 0.000 2.362 39 L HA 0.640 4.981 4.340 0.001 0.000 0.271 39 L C 0.455 177.590 176.870 0.442 0.000 1.002 39 L CA -0.676 54.363 54.840 0.332 0.000 0.818 39 L CB 2.192 44.424 42.059 0.288 0.000 1.298 39 L HN 0.267 nan 8.230 nan 0.000 0.420 40 T N -3.768 111.129 114.554 0.573 0.000 2.876 40 T HA 0.262 4.612 4.350 0.001 0.000 0.289 40 T C 0.804 175.804 174.700 0.500 0.000 1.014 40 T CA -0.126 62.214 62.100 0.401 0.000 0.986 40 T CB 1.762 70.761 68.868 0.219 0.000 1.021 40 T HN 0.724 nan 8.240 nan 0.000 0.458 41 T N -0.415 114.249 114.554 0.183 0.000 2.867 41 T HA -0.134 4.216 4.350 0.001 0.000 0.268 41 T C 2.170 176.916 174.700 0.076 0.000 1.057 41 T CA 1.415 63.505 62.100 -0.016 0.000 1.136 41 T CB -0.852 67.715 68.868 -0.501 0.000 0.874 41 T HN 0.784 nan 8.240 nan 0.000 0.466 42 S N 1.670 117.401 115.700 0.051 0.000 2.368 42 S HA -0.047 4.424 4.470 0.001 0.000 0.224 42 S C 2.273 176.883 174.600 0.018 0.000 1.029 42 S CA 0.382 58.596 58.200 0.023 0.000 0.988 42 S CB -0.447 62.759 63.200 0.009 0.000 0.838 42 S HN 0.486 nan 8.310 nan 0.000 0.462 43 R N 0.825 121.323 120.500 -0.003 0.000 2.056 43 R HA 0.112 4.453 4.340 0.001 0.000 0.227 43 R C 0.190 176.382 176.300 -0.180 0.000 1.149 43 R CA 1.116 57.107 56.100 -0.181 0.000 0.937 43 R CB -0.365 29.674 30.300 -0.435 0.000 0.835 43 R HN 0.562 nan 8.270 nan 0.000 0.430 44 H N 0.073 119.245 119.070 0.171 0.000 2.502 44 H HA 0.135 4.692 4.556 0.001 0.000 0.327 44 H C -0.180 175.284 175.328 0.226 0.000 1.099 44 H CA -0.505 55.616 56.048 0.123 0.000 1.323 44 H CB 0.643 30.413 29.762 0.013 0.000 1.450 44 H HN 0.024 nan 8.280 nan 0.000 0.502 45 N N 3.422 122.250 118.700 0.214 0.000 2.415 45 N HA -0.040 4.700 4.740 0.001 0.000 0.250 45 N C 0.099 175.753 175.510 0.239 0.000 1.127 45 N CA 0.095 53.270 53.050 0.208 0.000 0.945 45 N CB 0.134 38.675 38.487 0.090 0.000 1.196 45 N HN 0.459 nan 8.380 nan 0.000 0.499 46 F N 4.446 124.488 119.950 0.154 0.000 2.113 46 F HA 0.036 4.563 4.527 0.001 0.000 0.297 46 F C -0.512 175.405 175.800 0.195 0.000 1.103 46 F CA 0.719 58.878 58.000 0.266 0.000 1.248 46 F CB -1.342 37.862 39.000 0.340 0.000 0.999 46 F HN 0.479 nan 8.300 nan 0.000 0.475 47 P HA -0.187 nan 4.420 nan 0.000 0.215 47 P C 1.524 178.876 177.300 0.087 0.000 1.153 47 P CA 2.293 65.494 63.100 0.169 0.000 0.853 47 P CB -0.224 31.543 31.700 0.111 0.000 0.788 48 A N -0.835 122.013 122.820 0.047 0.000 1.902 48 A HA -0.158 4.162 4.320 0.001 0.000 0.217 48 A C 2.198 179.714 177.584 -0.113 0.000 1.181 48 A CA 1.540 53.564 52.037 -0.021 0.000 0.623 48 A CB -1.582 17.407 19.000 -0.018 0.000 0.818 48 A HN 0.132 nan 8.150 nan 0.000 0.443 49 L N -3.054 118.023 121.223 -0.243 0.000 2.162 49 L HA 0.065 4.406 4.340 0.001 0.000 0.205 49 L C 1.580 178.029 176.870 -0.702 0.000 1.086 49 L CA 0.859 55.326 54.840 -0.621 0.000 0.778 49 L CB -0.090 41.303 42.059 -1.111 0.000 0.928 49 L HN 0.407 nan 8.230 nan 0.000 0.446 50 F N -1.658 118.286 119.950 -0.011 0.000 2.817 50 F HA 0.301 4.829 4.527 0.001 0.000 0.333 50 F C 2.129 177.951 175.800 0.036 0.000 1.085 50 F CA -0.030 57.975 58.000 0.008 0.000 1.170 50 F CB -0.695 38.309 39.000 0.008 0.000 1.066 50 F HN -0.144 nan 8.300 nan 0.000 0.564 51 G N 0.906 109.807 108.800 0.169 0.000 2.485 51 G HA2 -0.286 3.674 3.960 0.001 0.000 0.221 51 G HA3 -0.286 3.674 3.960 0.001 0.000 0.221 51 G C 1.336 176.284 174.900 0.081 0.000 1.115 51 G CA 1.541 46.713 45.100 0.119 0.000 0.751 51 G HN 0.444 nan 8.290 nan 0.000 0.567 52 D N 0.120 120.564 120.400 0.073 0.000 2.355 52 D HA 0.001 4.642 4.640 0.001 0.000 0.218 52 D C 0.931 177.264 176.300 0.056 0.000 1.004 52 D CA -0.198 53.833 54.000 0.051 0.000 0.880 52 D CB -0.436 40.391 40.800 0.045 0.000 0.911 52 D HN 0.125 nan 8.370 nan 0.000 0.528 53 V N 1.610 121.579 119.914 0.092 0.000 2.493 53 V HA -0.037 4.084 4.120 0.001 0.000 0.292 53 V C 1.259 177.355 176.094 0.004 0.000 1.016 53 V CA 0.482 62.836 62.300 0.090 0.000 1.097 53 V CB 1.141 33.043 31.823 0.132 0.000 0.947 53 V HN 0.072 nan 8.190 nan 0.000 0.479 54 K N 3.929 124.293 120.400 -0.059 0.000 2.425 54 K HA 0.302 4.623 4.320 0.001 0.000 0.201 54 K C -0.464 175.808 176.600 -0.545 0.000 1.128 54 K CA 0.444 56.535 56.287 -0.327 0.000 1.000 54 K CB 0.750 32.963 32.500 -0.477 0.000 0.961 54 K HN 0.506 nan 8.250 nan 0.000 0.555 55 F N 0.401 120.416 119.950 0.110 0.000 2.557 55 F HA 0.340 4.867 4.527 0.001 0.000 0.316 55 F C -0.411 175.467 175.800 0.130 0.000 1.141 55 F CA -1.181 56.902 58.000 0.140 0.000 0.922 55 F CB 1.933 41.039 39.000 0.177 0.000 1.194 55 F HN -0.455 nan 8.300 nan 0.000 0.443 56 V N 2.529 122.620 119.914 0.295 0.000 2.444 56 V HA 0.375 4.496 4.120 0.001 0.000 0.294 56 V C -0.730 175.448 176.094 0.140 0.000 1.022 56 V CA -0.841 61.569 62.300 0.184 0.000 0.850 56 V CB 1.722 33.614 31.823 0.115 0.000 0.992 56 V HN 0.935 nan 8.190 nan 0.000 0.426 57 C N 7.023 126.352 119.300 0.048 0.000 2.303 57 C HA 0.874 5.335 4.460 0.001 0.000 0.326 57 C C 0.013 174.902 174.990 -0.168 0.000 1.285 57 C CA -0.244 58.669 59.018 -0.175 0.000 1.675 57 C CB 0.275 27.620 27.740 -0.659 0.000 2.289 57 C HN 0.915 nan 8.230 nan 0.000 0.512 58 V N 4.357 124.185 119.914 -0.144 0.000 2.864 58 V HA 1.086 5.207 4.120 0.001 0.000 0.314 58 V C -0.101 175.905 176.094 -0.147 0.000 1.073 58 V CA 0.232 62.493 62.300 -0.064 0.000 0.956 58 V CB 1.411 33.299 31.823 0.108 0.000 1.023 58 V HN 1.345 nan 8.190 nan 0.000 0.435 59 G N 1.070 109.695 108.800 -0.292 0.000 2.601 59 G HA2 0.567 4.527 3.960 0.001 0.000 0.291 59 G HA3 0.567 4.527 3.960 0.001 0.000 0.291 59 G C 0.318 174.667 174.900 -0.918 0.000 1.456 59 G CA -0.037 44.778 45.100 -0.475 0.000 0.804 59 G HN 1.240 nan 8.290 nan 0.000 0.499 60 G N -0.397 107.985 108.800 -0.696 0.000 2.394 60 G HA2 0.186 4.147 3.960 0.001 0.000 0.214 60 G HA3 0.186 4.147 3.960 0.001 0.000 0.214 60 G C 1.065 175.839 174.900 -0.211 0.000 1.176 60 G CA 1.509 46.325 45.100 -0.473 0.000 0.786 60 G HN 1.182 nan 8.290 nan 0.000 0.533 61 S N 0.979 116.593 115.700 -0.142 0.000 2.465 61 S HA 0.425 4.895 4.470 0.001 0.000 0.279 61 S C -1.087 173.502 174.600 -0.018 0.000 1.201 61 S CA -1.421 56.745 58.200 -0.056 0.000 1.053 61 S CB 1.724 64.899 63.200 -0.041 0.000 0.953 61 S HN -0.056 nan 8.310 nan 0.000 0.488 62 P HA -0.132 nan 4.420 nan 0.000 0.215 62 P C 1.620 178.978 177.300 0.096 0.000 1.153 62 P CA 1.419 64.578 63.100 0.098 0.000 0.853 62 P CB -0.139 31.624 31.700 0.106 0.000 0.788 63 S N -0.436 115.292 115.700 0.046 0.000 2.383 63 S HA -0.150 4.321 4.470 0.001 0.000 0.227 63 S C 2.160 176.758 174.600 -0.003 0.000 1.026 63 S CA 0.945 59.156 58.200 0.017 0.000 0.981 63 S CB -0.889 62.316 63.200 0.008 0.000 0.818 63 S HN -0.050 nan 8.310 nan 0.000 0.472 64 R N 1.355 121.855 120.500 -0.000 0.000 2.081 64 R HA 0.120 4.461 4.340 0.001 0.000 0.235 64 R C 2.085 178.400 176.300 0.026 0.000 1.131 64 R CA 1.702 57.803 56.100 0.000 0.000 0.960 64 R CB -0.764 29.523 30.300 -0.022 0.000 0.856 64 R HN 0.350 nan 8.270 nan 0.000 0.436 65 M N 0.396 120.016 119.600 0.034 0.000 2.319 65 M HA -0.002 4.478 4.480 0.001 0.000 0.265 65 M C 1.982 178.305 176.300 0.038 0.000 1.068 65 M CA 1.423 56.777 55.300 0.091 0.000 1.118 65 M CB -0.815 31.856 32.600 0.119 0.000 1.395 65 M HN 0.172 nan 8.290 nan 0.000 0.435 66 K N 0.367 120.684 120.400 -0.138 0.000 2.062 66 K HA -0.007 4.313 4.320 0.001 0.000 0.205 66 K C 1.994 178.399 176.600 -0.325 0.000 1.051 66 K CA 1.239 57.194 56.287 -0.553 0.000 0.941 66 K CB 0.021 32.180 32.500 -0.569 0.000 0.719 66 K HN 0.203 nan 8.250 nan 0.000 0.440 67 A N 0.734 123.466 122.820 -0.146 0.000 1.940 67 A HA -0.186 4.134 4.320 0.001 0.000 0.219 67 A C 1.961 179.492 177.584 -0.089 0.000 1.176 67 A CA 1.369 53.348 52.037 -0.097 0.000 0.631 67 A CB -0.770 18.209 19.000 -0.035 0.000 0.814 67 A HN 0.525 nan 8.150 nan 0.000 0.446 68 F N -0.048 119.811 119.950 -0.151 0.000 2.113 68 F HA -0.120 4.408 4.527 0.001 0.000 0.297 68 F C 1.855 177.551 175.800 -0.173 0.000 1.103 68 F CA 1.680 59.607 58.000 -0.120 0.000 1.248 68 F CB -0.319 38.634 39.000 -0.079 0.000 0.999 68 F HN 0.183 nan 8.300 nan 0.000 0.475 69 I N 0.858 121.268 120.570 -0.267 0.000 2.264 69 I HA -0.279 3.891 4.170 0.001 0.000 0.248 69 I C 2.469 178.156 176.117 -0.717 0.000 1.111 69 I CA 1.489 62.496 61.300 -0.488 0.000 1.382 69 I CB -0.465 37.267 38.000 -0.447 0.000 1.060 69 I HN 0.088 nan 8.210 nan 0.000 0.418 70 R N -0.878 119.239 120.500 -0.638 0.000 2.066 70 R HA -0.203 4.138 4.340 0.001 0.000 0.232 70 R C 2.502 178.656 176.300 -0.243 0.000 1.131 70 R CA 1.665 57.539 56.100 -0.376 0.000 0.955 70 R CB -1.320 28.872 30.300 -0.180 0.000 0.851 70 R HN 0.491 nan 8.270 nan 0.000 0.432 71 C N 0.340 119.465 119.300 -0.293 0.000 2.413 71 C HA -0.080 4.380 4.460 0.001 0.000 0.276 71 C C 2.653 177.459 174.990 -0.306 0.000 1.236 71 C CA 0.912 59.776 59.018 -0.257 0.000 1.735 71 C CB -0.829 26.757 27.740 -0.258 0.000 2.031 71 C HN 0.373 nan 8.230 nan 0.000 0.474 72 V N 1.135 120.739 119.914 -0.518 0.000 2.453 72 V HA 0.111 4.231 4.120 0.001 0.000 0.247 72 V C 2.522 178.492 176.094 -0.207 0.000 1.048 72 V CA 2.340 64.388 62.300 -0.421 0.000 1.049 72 V CB -0.978 30.464 31.823 -0.634 0.000 0.672 72 V HN 0.691 nan 8.190 nan 0.000 0.457 73 G N -0.247 108.451 108.800 -0.171 0.000 2.476 73 G HA2 -0.314 3.647 3.960 0.001 0.000 0.218 73 G HA3 -0.314 3.647 3.960 0.001 0.000 0.218 73 G C 1.745 176.650 174.900 0.007 0.000 1.164 73 G CA 1.170 46.270 45.100 0.001 0.000 0.768 73 G HN 0.713 nan 8.290 nan 0.000 0.560 74 A N 0.215 123.024 122.820 -0.018 0.000 1.969 74 A HA 0.042 4.362 4.320 0.001 0.000 0.218 74 A C 2.223 179.793 177.584 -0.024 0.000 1.169 74 A CA 1.791 53.822 52.037 -0.010 0.000 0.635 74 A CB -0.268 18.725 19.000 -0.012 0.000 0.810 74 A HN 0.310 nan 8.150 nan 0.000 0.445 75 E N 0.104 120.274 120.200 -0.050 0.000 2.118 75 E HA -0.134 4.217 4.350 0.001 0.000 0.195 75 E C 1.684 178.259 176.600 -0.042 0.000 0.992 75 E CA 1.006 57.379 56.400 -0.045 0.000 0.804 75 E CB -0.265 29.394 29.700 -0.068 0.000 0.741 75 E HN 0.680 nan 8.360 nan 0.000 0.458 76 L N -0.483 120.717 121.223 -0.039 0.000 2.591 76 L HA 0.141 4.481 4.340 0.001 0.000 0.228 76 L C 1.211 178.076 176.870 -0.007 0.000 1.133 76 L CA 0.369 55.194 54.840 -0.024 0.000 0.880 76 L CB -0.123 41.929 42.059 -0.011 0.000 1.033 76 L HN 0.174 nan 8.230 nan 0.000 0.450 77 G N 0.832 109.629 108.800 -0.004 0.000 2.176 77 G HA2 -0.280 3.681 3.960 0.001 0.000 0.252 77 G HA3 -0.280 3.681 3.960 0.001 0.000 0.252 77 G C 0.461 175.367 174.900 0.009 0.000 1.024 77 G CA 0.228 45.329 45.100 0.001 0.000 0.755 77 G HN 0.382 nan 8.290 nan 0.000 0.507 78 L N -0.438 120.798 121.223 0.022 0.000 2.959 78 L HA 0.310 4.651 4.340 0.001 0.000 0.259 78 L C 0.752 177.648 176.870 0.043 0.000 1.185 78 L CA -0.460 54.400 54.840 0.033 0.000 0.998 78 L CB 0.461 42.552 42.059 0.053 0.000 1.337 78 L HN 0.178 nan 8.230 nan 0.000 0.555 79 D N 0.211 120.638 120.400 0.046 0.000 2.389 79 D HA 0.124 4.765 4.640 0.001 0.000 0.247 79 D C -0.612 175.684 176.300 -0.007 0.000 1.128 79 D CA 0.101 54.134 54.000 0.056 0.000 0.884 79 D CB 0.968 41.804 40.800 0.061 0.000 1.194 79 D HN 0.056 nan 8.370 nan 0.000 0.441 80 C N 6.883 126.147 119.300 -0.059 0.000 2.301 80 C HA 0.388 4.849 4.460 0.001 0.000 0.313 80 C C -2.162 172.789 174.990 -0.066 0.000 1.121 80 C CA -1.504 57.467 59.018 -0.078 0.000 1.507 80 C CB 0.204 27.867 27.740 -0.128 0.000 1.975 80 C HN 0.528 nan 8.230 nan 0.000 0.425 81 P HA 0.231 nan 4.420 nan 0.000 0.267 81 P C 0.839 178.122 177.300 -0.029 0.000 1.209 81 P CA 1.337 64.425 63.100 -0.019 0.000 0.763 81 P CB 0.551 32.245 31.700 -0.011 0.000 0.816 82 G N 2.451 111.235 108.800 -0.026 0.000 2.159 82 G HA2 -0.220 3.740 3.960 0.001 0.000 0.227 82 G HA3 -0.220 3.740 3.960 0.001 0.000 0.227 82 G C 0.120 174.995 174.900 -0.042 0.000 0.986 82 G CA -0.074 45.010 45.100 -0.027 0.000 0.651 82 G HN 0.795 nan 8.290 nan 0.000 0.523 83 R N 1.134 121.592 120.500 -0.070 0.000 2.476 83 R HA 0.473 4.814 4.340 0.001 0.000 0.305 83 R C -0.050 176.171 176.300 -0.132 0.000 0.965 83 R CA -0.328 55.708 56.100 -0.106 0.000 0.867 83 R CB 0.895 31.104 30.300 -0.151 0.000 1.176 83 R HN 0.241 nan 8.270 nan 0.000 0.447 84 D N 4.030 124.388 120.400 -0.070 0.000 2.488 84 D HA -0.144 4.497 4.640 0.001 0.000 0.238 84 D C -0.798 175.457 176.300 -0.074 0.000 1.138 84 D CA 0.447 54.440 54.000 -0.013 0.000 0.873 84 D CB 0.476 41.294 40.800 0.031 0.000 1.183 84 D HN 0.431 nan 8.370 nan 0.000 0.458 85 Y N 2.034 122.349 120.300 0.025 0.000 2.436 85 Y HA 0.200 4.750 4.550 0.001 0.000 0.336 85 Y C -1.353 174.675 175.900 0.214 0.000 1.049 85 Y CA -1.763 56.392 58.100 0.092 0.000 1.294 85 Y CB 0.647 39.137 38.460 0.049 0.000 1.179 85 Y HN 0.244 nan 8.280 nan 0.000 0.520 86 P HA -0.051 nan 4.420 nan 0.000 0.271 86 P C -0.557 176.881 177.300 0.229 0.000 1.216 86 P CA -0.253 62.974 63.100 0.211 0.000 0.771 86 P CB 0.775 32.537 31.700 0.105 0.000 0.864 87 N N 3.184 121.957 118.700 0.122 0.000 2.405 87 N HA 0.045 4.785 4.740 0.001 0.000 0.260 87 N C 1.206 176.629 175.510 -0.145 0.000 1.152 87 N CA 0.006 52.938 53.050 -0.197 0.000 0.948 87 N CB -0.401 38.011 38.487 -0.125 0.000 1.111 87 N HN 0.302 nan 8.380 nan 0.000 0.485 88 I N 1.487 121.939 120.570 -0.197 0.000 2.423 88 I HA -0.265 3.906 4.170 0.001 0.000 0.254 88 I C 1.036 177.091 176.117 -0.104 0.000 1.151 88 I CA 0.749 61.983 61.300 -0.110 0.000 1.421 88 I CB -0.091 37.860 38.000 -0.081 0.000 1.079 88 I HN 0.527 nan 8.210 nan 0.000 0.431 89 C N 1.734 120.954 119.300 -0.133 0.000 2.480 89 C HA 0.466 4.927 4.460 0.001 0.000 0.317 89 C C 1.471 176.453 174.990 -0.014 0.000 1.300 89 C CA -1.187 57.804 59.018 -0.044 0.000 1.706 89 C CB -2.021 25.712 27.740 -0.012 0.000 1.840 89 C HN 0.398 nan 8.230 nan 0.000 0.596 90 A N 0.598 123.406 122.820 -0.021 0.000 2.584 90 A HA 0.393 4.714 4.320 0.001 0.000 0.239 90 A C 1.460 179.052 177.584 0.013 0.000 1.043 90 A CA 1.356 53.395 52.037 0.003 0.000 0.756 90 A CB -0.404 18.604 19.000 0.013 0.000 0.963 90 A HN 1.545 nan 8.150 nan 0.000 0.511 91 G N 0.773 109.579 108.800 0.011 0.000 2.213 91 G HA2 -0.087 3.873 3.960 0.001 0.000 0.226 91 G HA3 -0.087 3.873 3.960 0.001 0.000 0.226 91 G C 0.484 175.376 174.900 -0.013 0.000 0.992 91 G CA 0.791 45.893 45.100 0.003 0.000 0.632 91 G HN 1.792 nan 8.290 nan 0.000 0.511 92 T N 0.155 114.706 114.554 -0.005 0.000 2.916 92 T HA 0.547 4.898 4.350 0.001 0.000 0.292 92 T C -0.409 174.297 174.700 0.010 0.000 1.055 92 T CA 0.483 62.577 62.100 -0.011 0.000 1.009 92 T CB 1.695 70.554 68.868 -0.014 0.000 1.118 92 T HN 0.322 nan 8.240 nan 0.000 0.497 93 D N 1.555 121.957 120.400 0.002 0.000 2.571 93 D HA 0.202 4.843 4.640 0.001 0.000 0.239 93 D C 1.285 177.562 176.300 -0.037 0.000 1.267 93 D CA -0.423 53.578 54.000 0.001 0.000 0.823 93 D CB 0.223 41.026 40.800 0.005 0.000 1.056 93 D HN 0.207 nan 8.370 nan 0.000 0.494 94 R N -0.150 120.312 120.500 -0.064 0.000 2.073 94 R HA 0.090 4.430 4.340 0.001 0.000 0.229 94 R C -0.147 175.834 176.300 -0.532 0.000 1.120 94 R CA 0.996 56.923 56.100 -0.289 0.000 0.967 94 R CB -0.308 29.864 30.300 -0.214 0.000 0.862 94 R HN 0.277 nan 8.270 nan 0.000 0.436 95 Y N -1.893 118.507 120.300 0.167 0.000 2.581 95 Y HA 0.577 5.128 4.550 0.001 0.000 0.337 95 Y C -0.509 175.421 175.900 0.052 0.000 1.108 95 Y CA -1.499 56.691 58.100 0.150 0.000 1.033 95 Y CB 1.576 40.214 38.460 0.296 0.000 1.318 95 Y HN -0.031 nan 8.280 nan 0.000 0.459 96 A N 2.920 125.828 122.820 0.146 0.000 2.356 96 A HA 0.930 5.251 4.320 0.001 0.000 0.323 96 A C -1.115 176.324 177.584 -0.241 0.000 1.119 96 A CA -0.775 51.212 52.037 -0.084 0.000 0.790 96 A CB 1.709 20.690 19.000 -0.032 0.000 1.273 96 A HN 0.793 nan 8.150 nan 0.000 0.452 97 M N 1.516 120.790 119.600 -0.545 0.000 2.371 97 M HA 0.658 5.139 4.480 0.001 0.000 0.287 97 M C -2.331 173.574 176.300 -0.658 0.000 1.149 97 M CA -0.353 54.662 55.300 -0.475 0.000 0.929 97 M CB 1.808 34.143 32.600 -0.442 0.000 1.683 97 M HN 0.758 nan 8.290 nan 0.000 0.470 98 Y N 1.723 122.029 120.300 0.011 0.000 2.581 98 Y HA 0.639 5.189 4.550 0.001 0.000 0.345 98 Y C -0.899 175.049 175.900 0.081 0.000 1.036 98 Y CA -0.864 57.272 58.100 0.059 0.000 1.042 98 Y CB 2.067 40.544 38.460 0.028 0.000 1.289 98 Y HN 0.566 nan 8.280 nan 0.000 0.471 99 K N 1.345 121.922 120.400 0.295 0.000 2.513 99 K HA 0.775 5.095 4.320 0.001 0.000 0.251 99 K C -2.363 174.391 176.600 0.256 0.000 0.939 99 K CA -0.767 55.660 56.287 0.234 0.000 0.793 99 K CB 2.429 35.055 32.500 0.211 0.000 1.241 99 K HN 0.554 nan 8.250 nan 0.000 0.431 100 V N 4.667 124.701 119.914 0.200 0.000 2.569 100 V HA 0.620 4.741 4.120 0.001 0.000 0.301 100 V C 0.437 176.619 176.094 0.146 0.000 1.044 100 V CA 0.843 63.266 62.300 0.205 0.000 0.874 100 V CB 0.925 32.894 31.823 0.243 0.000 1.002 100 V HN 1.124 nan 8.190 nan 0.000 0.424 101 G N 8.329 117.202 108.800 0.121 0.000 2.652 101 G HA2 -0.225 3.735 3.960 0.001 0.000 0.318 101 G HA3 -0.225 3.735 3.960 0.001 0.000 0.318 101 G C -1.310 173.661 174.900 0.120 0.000 1.295 101 G CA 0.509 45.669 45.100 0.100 0.000 0.999 101 G HN 0.776 nan 8.290 nan 0.000 0.548 102 P HA 0.298 nan 4.420 nan 0.000 0.255 102 P C -0.015 177.412 177.300 0.211 0.000 1.301 102 P CA 0.368 63.556 63.100 0.146 0.000 0.817 102 P CB 0.054 31.834 31.700 0.133 0.000 1.259 103 V N 1.347 121.396 119.914 0.225 0.000 2.459 103 V HA 0.311 4.432 4.120 0.001 0.000 0.295 103 V C 0.058 176.288 176.094 0.227 0.000 1.029 103 V CA -0.835 61.627 62.300 0.270 0.000 0.874 103 V CB 1.949 33.924 31.823 0.253 0.000 0.985 103 V HN -0.083 nan 8.190 nan 0.000 0.438 104 L N 3.762 125.118 121.223 0.222 0.000 2.334 104 L HA 0.726 5.066 4.340 0.001 0.000 0.276 104 L C 0.015 176.993 176.870 0.179 0.000 1.014 104 L CA 0.348 55.288 54.840 0.166 0.000 0.815 104 L CB 2.059 44.173 42.059 0.092 0.000 1.268 104 L HN 0.716 nan 8.230 nan 0.000 0.428 105 S N 3.014 118.820 115.700 0.176 0.000 2.561 105 S HA 0.870 5.341 4.470 0.001 0.000 0.303 105 S C -1.372 173.287 174.600 0.099 0.000 1.110 105 S CA -0.452 57.854 58.200 0.177 0.000 1.034 105 S CB 0.991 64.390 63.200 0.332 0.000 1.010 105 S HN 0.336 nan 8.310 nan 0.000 0.482 106 V N 4.244 124.170 119.914 0.020 0.000 2.709 106 V HA 0.593 4.714 4.120 0.001 0.000 0.308 106 V C 0.150 176.245 176.094 0.002 0.000 1.062 106 V CA -0.946 61.336 62.300 -0.030 0.000 0.901 106 V CB 1.970 33.738 31.823 -0.091 0.000 1.003 106 V HN 0.972 nan 8.190 nan 0.000 0.425 107 S N 1.711 117.440 115.700 0.048 0.000 2.632 107 S HA 0.512 4.983 4.470 0.001 0.000 0.271 107 S C 0.234 174.927 174.600 0.155 0.000 1.260 107 S CA 0.008 58.231 58.200 0.037 0.000 1.010 107 S CB 0.888 64.145 63.200 0.096 0.000 0.965 107 S HN 1.176 nan 8.310 nan 0.000 0.534 108 H N -1.240 117.934 119.070 0.173 0.000 3.367 108 H HA 0.529 5.085 4.556 0.001 0.000 0.257 108 H C 0.908 176.407 175.328 0.285 0.000 1.201 108 H CA -0.432 55.753 56.048 0.228 0.000 1.102 108 H CB -0.538 29.255 29.762 0.052 0.000 1.656 108 H HN 1.182 nan 8.280 nan 0.000 0.662 109 G N 1.089 110.054 108.800 0.275 0.000 2.645 109 G HA2 -0.285 3.676 3.960 0.001 0.000 0.246 109 G HA3 -0.285 3.676 3.960 0.001 0.000 0.246 109 G C -0.397 174.662 174.900 0.266 0.000 1.322 109 G CA -0.056 45.173 45.100 0.215 0.000 0.898 109 G HN 0.415 nan 8.290 nan 0.000 0.573 110 M N 1.174 120.874 119.600 0.166 0.000 2.167 110 M HA 0.591 5.072 4.480 0.001 0.000 0.333 110 M C 0.443 176.812 176.300 0.115 0.000 1.030 110 M CA 0.714 56.094 55.300 0.133 0.000 0.963 110 M CB 1.578 34.215 32.600 0.061 0.000 1.589 110 M HN 2.413 nan 8.290 nan 0.000 0.431 111 G N 2.155 111.014 108.800 0.098 0.000 2.525 111 G HA2 -0.057 3.903 3.960 0.001 0.000 0.685 111 G HA3 -0.057 3.903 3.960 0.001 0.000 0.685 111 G C 0.060 174.985 174.900 0.043 0.000 1.285 111 G CA -1.174 43.972 45.100 0.075 0.000 0.849 111 G HN 0.561 nan 8.290 nan 0.000 0.653 112 I N 1.117 121.712 120.570 0.042 0.000 2.113 112 I HA -0.155 4.015 4.170 0.001 0.000 0.242 112 I C 0.517 176.660 176.117 0.043 0.000 1.057 112 I CA 2.447 63.762 61.300 0.026 0.000 1.314 112 I CB -2.107 35.958 38.000 0.109 0.000 1.022 112 I HN 0.435 nan 8.210 nan 0.000 0.408 113 P HA -0.107 nan 4.420 nan 0.000 0.216 113 P C 2.193 179.538 177.300 0.075 0.000 1.153 113 P CA 1.681 64.825 63.100 0.073 0.000 0.848 113 P CB 0.036 31.776 31.700 0.067 0.000 0.787 114 S N -1.130 114.628 115.700 0.097 0.000 2.355 114 S HA -0.122 4.348 4.470 0.001 0.000 0.222 114 S C 1.859 176.577 174.600 0.198 0.000 1.031 114 S CA 0.816 59.124 58.200 0.180 0.000 0.993 114 S CB -0.944 62.373 63.200 0.196 0.000 0.859 114 S HN -0.011 nan 8.310 nan 0.000 0.453 115 I N 0.544 121.146 120.570 0.054 0.000 2.315 115 I HA -0.114 4.056 4.170 0.001 0.000 0.248 115 I C 2.457 178.542 176.117 -0.053 0.000 1.117 115 I CA 1.337 62.589 61.300 -0.079 0.000 1.404 115 I CB -0.398 37.369 38.000 -0.389 0.000 1.071 115 I HN 0.361 nan 8.210 nan 0.000 0.419 116 S N 0.976 116.665 115.700 -0.017 0.000 2.359 116 S HA -0.206 4.265 4.470 0.001 0.000 0.224 116 S C 1.966 176.618 174.600 0.088 0.000 1.035 116 S CA 1.716 59.930 58.200 0.023 0.000 1.018 116 S CB -0.408 62.841 63.200 0.081 0.000 0.876 116 S HN 0.482 nan 8.310 nan 0.000 0.448 117 I N 1.378 121.979 120.570 0.052 0.000 2.179 117 I HA -0.198 3.973 4.170 0.001 0.000 0.242 117 I C 2.748 178.797 176.117 -0.114 0.000 1.088 117 I CA 1.515 62.806 61.300 -0.015 0.000 1.357 117 I CB -0.363 37.578 38.000 -0.098 0.000 1.051 117 I HN 0.408 nan 8.210 nan 0.000 0.409 118 M N 0.780 120.233 119.600 -0.245 0.000 2.108 118 M HA -0.210 4.271 4.480 0.001 0.000 0.261 118 M C 2.335 178.559 176.300 -0.127 0.000 1.066 118 M CA 2.044 57.078 55.300 -0.444 0.000 1.107 118 M CB -0.575 31.636 32.600 -0.649 0.000 1.356 118 M HN 0.218 nan 8.290 nan 0.000 0.406 119 L N -1.066 120.106 121.223 -0.085 0.000 2.093 119 L HA -0.254 4.086 4.340 0.001 0.000 0.208 119 L C 2.647 179.448 176.870 -0.115 0.000 1.085 119 L CA 0.994 55.785 54.840 -0.082 0.000 0.755 119 L CB -1.027 40.953 42.059 -0.131 0.000 0.904 119 L HN 0.389 nan 8.230 nan 0.000 0.435 120 H N 0.131 119.142 119.070 -0.098 0.000 2.352 120 H HA -0.159 4.397 4.556 0.001 0.000 0.299 120 H C 2.116 177.384 175.328 -0.100 0.000 1.097 120 H CA 1.730 57.721 56.048 -0.095 0.000 1.311 120 H CB 0.198 29.909 29.762 -0.084 0.000 1.377 120 H HN 0.480 nan 8.280 nan 0.000 0.504 121 E N 0.087 120.267 120.200 -0.032 0.000 2.112 121 E HA -0.101 4.250 4.350 0.001 0.000 0.190 121 E C 2.282 178.938 176.600 0.092 0.000 0.979 121 E CA 0.259 56.584 56.400 -0.124 0.000 0.814 121 E CB 0.016 29.362 29.700 -0.591 0.000 0.762 121 E HN 0.115 nan 8.360 nan 0.000 0.460 122 L N 1.324 122.665 121.223 0.197 0.000 2.017 122 L HA -0.164 4.177 4.340 0.001 0.000 0.208 122 L C 2.047 178.970 176.870 0.088 0.000 1.073 122 L CA 1.594 56.590 54.840 0.260 0.000 0.745 122 L CB -0.256 41.911 42.059 0.181 0.000 0.894 122 L HN 0.091 nan 8.230 nan 0.000 0.432 123 I N -0.599 119.975 120.570 0.006 0.000 2.286 123 I HA -0.315 3.856 4.170 0.001 0.000 0.248 123 I C 2.416 178.498 176.117 -0.058 0.000 1.115 123 I CA 1.366 62.640 61.300 -0.043 0.000 1.392 123 I CB -0.421 37.513 38.000 -0.110 0.000 1.065 123 I HN 0.277 nan 8.210 nan 0.000 0.418 124 K N 0.652 120.993 120.400 -0.098 0.000 2.057 124 K HA -0.179 4.142 4.320 0.001 0.000 0.207 124 K C 2.191 178.633 176.600 -0.263 0.000 1.049 124 K CA 1.275 57.388 56.287 -0.290 0.000 0.931 124 K CB -0.318 32.009 32.500 -0.288 0.000 0.714 124 K HN 0.327 nan 8.250 nan 0.000 0.440 125 L N 1.377 122.653 121.223 0.089 0.000 2.042 125 L HA -0.197 4.144 4.340 0.001 0.000 0.210 125 L C 2.058 179.087 176.870 0.265 0.000 1.076 125 L CA 1.303 56.359 54.840 0.360 0.000 0.749 125 L CB -0.156 42.068 42.059 0.276 0.000 0.893 125 L HN 0.140 nan 8.230 nan 0.000 0.432 126 L N -1.251 120.038 121.223 0.110 0.000 2.056 126 L HA -0.241 4.100 4.340 0.001 0.000 0.207 126 L C 2.572 179.510 176.870 0.113 0.000 1.078 126 L CA 1.490 56.390 54.840 0.101 0.000 0.749 126 L CB -0.850 41.239 42.059 0.050 0.000 0.901 126 L HN 0.354 nan 8.230 nan 0.000 0.433 127 Y N -0.373 119.881 120.300 -0.076 0.000 2.242 127 Y HA -0.276 4.274 4.550 0.001 0.000 0.291 127 Y C 2.407 178.301 175.900 -0.010 0.000 1.137 127 Y CA 1.401 59.441 58.100 -0.100 0.000 1.181 127 Y CB -0.220 38.109 38.460 -0.218 0.000 0.989 127 Y HN 0.030 nan 8.280 nan 0.000 0.527 128 Y N -0.072 120.239 120.300 0.018 0.000 2.293 128 Y HA -0.005 4.545 4.550 0.001 0.000 0.291 128 Y C 2.565 178.495 175.900 0.050 0.000 1.137 128 Y CA 0.576 58.619 58.100 -0.095 0.000 1.202 128 Y CB -1.263 37.047 38.460 -0.251 0.000 0.990 128 Y HN 0.247 nan 8.280 nan 0.000 0.537 129 A N -0.084 122.947 122.820 0.353 0.000 2.235 129 A HA 0.035 4.356 4.320 0.001 0.000 0.208 129 A C 1.058 178.724 177.584 0.137 0.000 1.172 129 A CA 0.245 52.472 52.037 0.317 0.000 0.786 129 A CB -0.734 18.505 19.000 0.399 0.000 0.804 129 A HN 0.433 nan 8.150 nan 0.000 0.479 130 R N -2.056 118.460 120.500 0.027 0.000 3.422 130 R HA -0.173 4.168 4.340 0.001 0.000 0.267 130 R C -0.429 175.878 176.300 0.010 0.000 1.074 130 R CA 0.422 56.499 56.100 -0.038 0.000 0.718 130 R CB -3.029 27.251 30.300 -0.033 0.000 1.157 130 R HN 0.547 nan 8.270 nan 0.000 0.440 131 C N 0.471 119.793 119.300 0.037 0.000 2.604 131 C HA 0.571 5.031 4.460 0.001 0.000 0.396 131 C C 1.198 176.198 174.990 0.017 0.000 1.282 131 C CA 0.162 59.203 59.018 0.037 0.000 2.292 131 C CB 1.213 28.985 27.740 0.053 0.000 2.633 131 C HN 0.653 nan 8.230 nan 0.000 0.620 132 S N 0.834 116.534 115.700 0.000 0.000 2.570 132 S HA 0.534 5.004 4.470 0.001 0.000 0.270 132 S C -0.580 174.000 174.600 -0.033 0.000 1.149 132 S CA -0.569 57.626 58.200 -0.009 0.000 0.837 132 S CB 0.860 64.057 63.200 -0.005 0.000 1.124 132 S HN 0.869 nan 8.310 nan 0.000 0.465 133 N N -0.327 118.352 118.700 -0.034 0.000 2.740 133 N HA -0.137 4.604 4.740 0.001 0.000 0.248 133 N C -0.721 174.730 175.510 -0.098 0.000 1.062 133 N CA 0.765 53.781 53.050 -0.056 0.000 0.704 133 N CB -1.434 37.015 38.487 -0.063 0.000 0.968 133 N HN 0.733 nan 8.380 nan 0.000 0.547 134 V N 0.663 120.536 119.914 -0.068 0.000 2.432 134 V HA 0.357 4.478 4.120 0.001 0.000 0.275 134 V C 0.918 176.994 176.094 -0.031 0.000 1.043 134 V CA -0.242 62.012 62.300 -0.076 0.000 0.925 134 V CB 1.691 33.496 31.823 -0.030 0.000 0.985 134 V HN 0.258 nan 8.190 nan 0.000 0.466 135 T N 6.592 121.141 114.554 -0.008 0.000 2.767 135 T HA 0.598 4.949 4.350 0.001 0.000 0.284 135 T C -0.375 174.454 174.700 0.216 0.000 0.973 135 T CA -0.096 62.096 62.100 0.153 0.000 0.996 135 T CB 1.074 70.164 68.868 0.371 0.000 0.927 135 T HN 0.560 nan 8.240 nan 0.000 0.456 136 I N 4.312 124.986 120.570 0.174 0.000 2.436 136 I HA 0.589 4.760 4.170 0.001 0.000 0.289 136 I C -1.448 174.838 176.117 0.282 0.000 1.010 136 I CA -1.216 60.210 61.300 0.210 0.000 1.098 136 I CB 0.917 39.009 38.000 0.152 0.000 1.266 136 I HN 0.611 nan 8.210 nan 0.000 0.434 137 I N 7.268 127.964 120.570 0.210 0.000 2.447 137 I HA 0.409 4.580 4.170 0.001 0.000 0.287 137 I C -0.245 175.821 176.117 -0.085 0.000 1.023 137 I CA -0.734 60.623 61.300 0.096 0.000 1.083 137 I CB 1.911 39.903 38.000 -0.014 0.000 1.245 137 I HN 0.550 nan 8.210 nan 0.000 0.434 138 R N 7.602 127.900 120.500 -0.336 0.000 2.298 138 R HA 0.515 4.856 4.340 0.001 0.000 0.310 138 R C -0.769 175.352 176.300 -0.297 0.000 1.068 138 R CA -0.313 55.494 56.100 -0.488 0.000 0.957 138 R CB 0.619 30.317 30.300 -1.003 0.000 1.003 138 R HN 0.699 nan 8.270 nan 0.000 0.454 139 I N 1.644 122.062 120.570 -0.254 0.000 2.377 139 I HA 0.803 4.974 4.170 0.001 0.000 0.293 139 I C -0.006 176.017 176.117 -0.157 0.000 0.987 139 I CA -0.623 60.555 61.300 -0.202 0.000 1.185 139 I CB 2.118 39.985 38.000 -0.223 0.000 1.341 139 I HN 0.733 nan 8.210 nan 0.000 0.455 140 G N 3.478 112.206 108.800 -0.120 0.000 2.731 140 G HA2 0.698 4.659 3.960 0.001 0.000 0.309 140 G HA3 0.698 4.659 3.960 0.001 0.000 0.309 140 G C -1.042 173.821 174.900 -0.061 0.000 1.273 140 G CA -0.243 44.809 45.100 -0.079 0.000 0.798 140 G HN 0.802 nan 8.290 nan 0.000 0.509 141 T N -2.192 112.345 114.554 -0.028 0.000 2.930 141 T HA 0.840 5.191 4.350 0.001 0.000 0.290 141 T C -0.103 174.600 174.700 0.005 0.000 1.052 141 T CA 0.120 62.213 62.100 -0.012 0.000 1.017 141 T CB 1.640 70.515 68.868 0.012 0.000 1.137 141 T HN 1.933 nan 8.240 nan 0.000 0.511 142 S N -0.549 115.154 115.700 0.005 0.000 2.615 142 S HA 0.760 5.231 4.470 0.001 0.000 0.269 142 S C -0.294 174.305 174.600 -0.003 0.000 1.161 142 S CA -0.792 57.411 58.200 0.004 0.000 0.817 142 S CB 1.029 64.216 63.200 -0.022 0.000 1.131 142 S HN 1.373 nan 8.310 nan 0.000 0.467 143 G N -0.256 108.531 108.800 -0.022 0.000 2.332 143 G HA2 0.592 4.552 3.960 0.001 0.000 0.310 143 G HA3 0.592 4.552 3.960 0.001 0.000 0.310 143 G C 0.239 175.117 174.900 -0.037 0.000 1.123 143 G CA -0.340 44.737 45.100 -0.039 0.000 0.873 143 G HN 1.021 nan 8.290 nan 0.000 0.460 144 G N 0.265 109.045 108.800 -0.033 0.000 2.451 144 G HA2 0.556 4.517 3.960 0.001 0.000 0.303 144 G HA3 0.556 4.517 3.960 0.001 0.000 0.303 144 G C -0.415 174.476 174.900 -0.016 0.000 1.166 144 G CA -0.713 44.370 45.100 -0.027 0.000 0.884 144 G HN 0.662 nan 8.290 nan 0.000 0.514 145 I N 1.015 121.593 120.570 0.013 0.000 2.411 145 I HA 0.422 4.592 4.170 0.001 0.000 0.284 145 I C 0.985 177.165 176.117 0.106 0.000 1.012 145 I CA -0.187 61.138 61.300 0.041 0.000 1.119 145 I CB 1.720 39.761 38.000 0.067 0.000 1.261 145 I HN 0.879 nan 8.210 nan 0.000 0.448 146 G N 5.364 114.147 108.800 -0.028 0.000 2.155 146 G HA2 -0.229 3.732 3.960 0.001 0.000 0.257 146 G HA3 -0.229 3.732 3.960 0.001 0.000 0.257 146 G C -0.177 174.734 174.900 0.018 0.000 0.983 146 G CA -0.022 45.020 45.100 -0.096 0.000 0.676 146 G HN 0.482 nan 8.290 nan 0.000 0.528 147 L N 0.267 121.500 121.223 0.017 0.000 2.333 147 L HA 0.573 4.914 4.340 0.001 0.000 0.269 147 L C 0.827 177.681 176.870 -0.027 0.000 1.010 147 L CA -1.253 53.589 54.840 0.003 0.000 0.818 147 L CB 1.516 43.573 42.059 -0.003 0.000 1.306 147 L HN 0.417 nan 8.230 nan 0.000 0.430 148 E N 1.497 121.677 120.200 -0.034 0.000 2.383 148 E HA 0.254 4.604 4.350 0.001 0.000 0.264 148 E C -2.537 174.007 176.600 -0.093 0.000 1.050 148 E CA -1.842 54.532 56.400 -0.044 0.000 0.896 148 E CB 0.458 30.140 29.700 -0.030 0.000 0.982 148 E HN 0.201 nan 8.360 nan 0.000 0.424 149 P HA 0.012 nan 4.420 nan 0.000 0.264 149 P C 0.545 177.532 177.300 -0.521 0.000 1.183 149 P CA 1.458 64.468 63.100 -0.150 0.000 0.763 149 P CB 0.513 32.244 31.700 0.052 0.000 0.807 150 G N 1.317 109.643 108.800 -0.790 0.000 2.175 150 G HA2 -0.223 3.738 3.960 0.001 0.000 0.244 150 G HA3 -0.223 3.738 3.960 0.001 0.000 0.244 150 G C 0.324 174.895 174.900 -0.547 0.000 0.982 150 G CA 0.034 44.382 45.100 -1.253 0.000 0.641 150 G HN 0.597 nan 8.290 nan 0.000 0.527 151 T N 1.083 115.448 114.554 -0.315 0.000 2.928 151 T HA 0.415 4.766 4.350 0.001 0.000 0.305 151 T C 0.639 175.249 174.700 -0.150 0.000 1.035 151 T CA 0.223 62.231 62.100 -0.153 0.000 1.145 151 T CB 2.081 70.898 68.868 -0.085 0.000 0.963 151 T HN 0.467 nan 8.240 nan 0.000 0.545 152 V N 4.485 124.348 119.914 -0.084 0.000 2.407 152 V HA 0.317 4.438 4.120 0.001 0.000 0.278 152 V C 0.151 176.231 176.094 -0.024 0.000 1.037 152 V CA -0.624 61.621 62.300 -0.090 0.000 0.900 152 V CB 1.538 33.287 31.823 -0.123 0.000 0.983 152 V HN 0.661 nan 8.190 nan 0.000 0.459 153 V N 6.663 126.549 119.914 -0.047 0.000 2.384 153 V HA 0.459 4.580 4.120 0.001 0.000 0.287 153 V C -0.042 176.031 176.094 -0.034 0.000 1.020 153 V CA -0.428 61.851 62.300 -0.035 0.000 0.850 153 V CB 1.624 33.420 31.823 -0.046 0.000 0.987 153 V HN 0.662 nan 8.190 nan 0.000 0.436 154 I N 3.845 124.402 120.570 -0.022 0.000 2.325 154 I HA 0.236 4.407 4.170 0.001 0.000 0.291 154 I C 0.673 176.773 176.117 -0.028 0.000 1.019 154 I CA 0.006 61.289 61.300 -0.027 0.000 1.302 154 I CB 1.351 39.340 38.000 -0.018 0.000 1.401 154 I HN 0.517 nan 8.210 nan 0.000 0.485 155 T N 5.687 120.224 114.554 -0.028 0.000 2.834 155 T HA 0.025 4.375 4.350 0.001 0.000 0.298 155 T C 1.050 175.743 174.700 -0.012 0.000 0.966 155 T CA -0.082 62.006 62.100 -0.021 0.000 1.141 155 T CB 1.245 70.106 68.868 -0.011 0.000 0.905 155 T HN 0.675 nan 8.240 nan 0.000 0.535 156 E N 2.830 123.019 120.200 -0.018 0.000 2.030 156 E HA 0.005 4.356 4.350 0.001 0.000 0.189 156 E C 0.229 176.826 176.600 -0.005 0.000 0.974 156 E CA 0.760 57.151 56.400 -0.014 0.000 0.807 156 E CB 0.377 30.062 29.700 -0.024 0.000 0.771 156 E HN 0.631 nan 8.360 nan 0.000 0.451 157 Q N -0.182 119.615 119.800 -0.005 0.000 2.356 157 Q HA 0.564 4.905 4.340 0.001 0.000 0.270 157 Q C -1.490 174.520 176.000 0.016 0.000 1.058 157 Q CA -0.749 55.059 55.803 0.008 0.000 0.802 157 Q CB 2.240 30.983 28.738 0.009 0.000 1.303 157 Q HN 0.215 nan 8.270 nan 0.000 0.444 158 A N 1.937 124.775 122.820 0.029 0.000 2.320 158 A HA 0.609 4.930 4.320 0.001 0.000 0.287 158 A C -0.113 177.503 177.584 0.054 0.000 1.181 158 A CA -0.436 51.624 52.037 0.039 0.000 0.831 158 A CB 0.215 19.242 19.000 0.045 0.000 1.102 158 A HN 0.515 nan 8.150 nan 0.000 0.513 159 V N 0.850 120.804 119.914 0.067 0.000 2.960 159 V HA 0.781 4.902 4.120 0.001 0.000 0.315 159 V C -0.262 175.898 176.094 0.110 0.000 1.087 159 V CA -0.759 61.596 62.300 0.092 0.000 0.982 159 V CB 1.762 33.653 31.823 0.113 0.000 1.039 159 V HN 0.915 nan 8.190 nan 0.000 0.437 160 D N 0.964 121.423 120.400 0.099 0.000 2.469 160 D HA 0.237 4.877 4.640 0.001 0.000 0.278 160 D C 1.202 177.543 176.300 0.067 0.000 1.231 160 D CA 0.464 54.513 54.000 0.082 0.000 1.075 160 D CB 0.114 40.944 40.800 0.049 0.000 1.121 160 D HN 0.826 nan 8.370 nan 0.000 0.571 161 T N -3.784 110.778 114.554 0.014 0.000 3.148 161 T HA 0.023 4.373 4.350 0.001 0.000 0.253 161 T C 1.475 175.958 174.700 -0.362 0.000 1.134 161 T CA -0.012 62.088 62.100 -0.001 0.000 1.051 161 T CB -0.957 67.944 68.868 0.055 0.000 0.959 161 T HN 0.409 nan 8.240 nan 0.000 0.525 162 C N 0.847 119.895 119.300 -0.421 0.000 2.791 162 C HA 0.412 4.872 4.460 0.001 0.000 0.270 162 C C 0.198 174.764 174.990 -0.708 0.000 1.257 162 C CA -0.740 57.895 59.018 -0.637 0.000 1.699 162 C CB -1.740 25.841 27.740 -0.265 0.000 1.904 162 C HN 0.705 nan 8.230 nan 0.000 0.603 163 F N -0.008 119.949 119.950 0.011 0.000 2.926 163 F HA -0.163 4.364 4.527 0.001 0.000 0.288 163 F C 0.323 176.117 175.800 -0.010 0.000 0.756 163 F CA 0.274 58.264 58.000 -0.017 0.000 1.292 163 F CB -2.470 36.500 39.000 -0.050 0.000 1.482 163 F HN 0.263 nan 8.300 nan 0.000 0.400 164 K N 0.536 120.979 120.400 0.073 0.000 2.123 164 K HA 0.802 5.123 4.320 0.001 0.000 0.259 164 K C 0.572 177.205 176.600 0.055 0.000 0.960 164 K CA -0.203 56.114 56.287 0.051 0.000 0.872 164 K CB 1.651 34.159 32.500 0.013 0.000 1.079 164 K HN 0.119 nan 8.250 nan 0.000 0.440 165 A N 3.285 126.133 122.820 0.047 0.000 3.048 165 A HA 0.067 4.387 4.320 0.001 0.000 0.264 165 A C -0.498 177.118 177.584 0.053 0.000 1.796 165 A CA 0.282 52.348 52.037 0.048 0.000 1.445 165 A CB -0.547 18.473 19.000 0.033 0.000 1.074 165 A HN 0.737 nan 8.150 nan 0.000 0.621 166 E N -0.411 119.831 120.200 0.070 0.000 2.331 166 E HA 0.495 4.845 4.350 0.001 0.000 0.275 166 E C -1.806 174.887 176.600 0.154 0.000 0.895 166 E CA -0.611 55.838 56.400 0.082 0.000 0.753 166 E CB 2.110 31.831 29.700 0.034 0.000 1.216 166 E HN 0.404 nan 8.360 nan 0.000 0.434 167 F N 2.533 122.480 119.950 -0.006 0.000 2.460 167 F HA 0.334 4.862 4.527 0.001 0.000 0.341 167 F C -0.690 175.106 175.800 -0.007 0.000 1.130 167 F CA -0.699 57.298 58.000 -0.004 0.000 0.962 167 F CB 1.183 40.180 39.000 -0.005 0.000 1.171 167 F HN 0.340 nan 8.300 nan 0.000 0.436 168 E N 6.552 126.379 120.200 -0.622 0.000 2.156 168 E HA 0.344 4.695 4.350 0.001 0.000 0.279 168 E C -1.099 175.001 176.600 -0.833 0.000 0.965 168 E CA -0.462 55.601 56.400 -0.562 0.000 0.789 168 E CB 1.157 30.694 29.700 -0.271 0.000 1.098 168 E HN 0.852 nan 8.360 nan 0.000 0.397 169 Q N 4.210 123.645 119.800 -0.607 0.000 2.668 169 Q HA 0.515 4.856 4.340 0.001 0.000 0.298 169 Q C -0.850 175.037 176.000 -0.188 0.000 1.071 169 Q CA -0.978 54.592 55.803 -0.389 0.000 0.789 169 Q CB 1.332 29.886 28.738 -0.307 0.000 1.497 169 Q HN 0.427 nan 8.270 nan 0.000 0.460 170 I N 1.851 122.356 120.570 -0.107 0.000 2.389 170 I HA 0.409 4.579 4.170 0.001 0.000 0.288 170 I C -0.921 175.171 176.117 -0.042 0.000 0.999 170 I CA -0.983 60.276 61.300 -0.067 0.000 1.129 170 I CB 1.744 39.714 38.000 -0.050 0.000 1.288 170 I HN 0.421 nan 8.210 nan 0.000 0.444 171 V N 7.303 127.195 119.914 -0.037 0.000 2.407 171 V HA 0.325 4.446 4.120 0.001 0.000 0.291 171 V C 0.590 176.671 176.094 -0.023 0.000 1.018 171 V CA -0.622 61.664 62.300 -0.023 0.000 0.842 171 V CB 1.649 33.461 31.823 -0.018 0.000 0.996 171 V HN 0.694 nan 8.190 nan 0.000 0.426 172 L N 5.076 126.287 121.223 -0.020 0.000 3.678 172 L HA -0.272 4.068 4.340 0.001 0.000 0.425 172 L C 1.423 178.281 176.870 -0.020 0.000 1.240 172 L CA 0.699 55.528 54.840 -0.019 0.000 0.876 172 L CB -1.710 40.338 42.059 -0.017 0.000 1.766 172 L HN 1.144 nan 8.230 nan 0.000 0.917 173 G N -0.690 108.097 108.800 -0.022 0.000 2.184 173 G HA2 -0.345 3.616 3.960 0.001 0.000 0.264 173 G HA3 -0.345 3.616 3.960 0.001 0.000 0.264 173 G C 0.265 175.149 174.900 -0.027 0.000 0.975 173 G CA 0.803 45.889 45.100 -0.023 0.000 0.642 173 G HN 0.515 nan 8.290 nan 0.000 0.536 174 K N 0.675 121.057 120.400 -0.030 0.000 2.182 174 K HA 0.502 4.823 4.320 0.001 0.000 0.262 174 K C 0.529 177.102 176.600 -0.046 0.000 0.957 174 K CA -0.998 55.269 56.287 -0.034 0.000 0.842 174 K CB 0.657 33.139 32.500 -0.029 0.000 1.099 174 K HN 0.212 nan 8.250 nan 0.000 0.438 175 R N 2.104 122.573 120.500 -0.052 0.000 2.449 175 R HA 0.144 4.485 4.340 0.001 0.000 0.296 175 R C -0.562 175.694 176.300 -0.073 0.000 1.047 175 R CA -0.191 55.867 56.100 -0.071 0.000 1.018 175 R CB 0.640 30.898 30.300 -0.069 0.000 0.962 175 R HN 0.257 nan 8.270 nan 0.000 0.428 176 V N 5.731 125.587 119.914 -0.098 0.000 2.588 176 V HA 0.420 4.541 4.120 0.001 0.000 0.304 176 V C -0.038 175.981 176.094 -0.124 0.000 1.042 176 V CA -0.765 61.483 62.300 -0.088 0.000 0.877 176 V CB 2.057 33.838 31.823 -0.070 0.000 0.996 176 V HN 0.590 nan 8.190 nan 0.000 0.425 177 I N 4.825 125.343 120.570 -0.087 0.000 2.378 177 I HA 0.559 4.729 4.170 0.001 0.000 0.291 177 I C 0.154 176.252 176.117 -0.033 0.000 0.992 177 I CA -0.338 60.913 61.300 -0.083 0.000 1.154 177 I CB 1.395 39.359 38.000 -0.059 0.000 1.315 177 I HN 0.487 nan 8.210 nan 0.000 0.448 178 R N 4.897 125.400 120.500 0.004 0.000 2.664 178 R HA 0.543 4.884 4.340 0.001 0.000 0.286 178 R C -0.724 175.624 176.300 0.081 0.000 0.967 178 R CA -1.118 55.020 56.100 0.064 0.000 0.933 178 R CB 2.038 32.417 30.300 0.132 0.000 1.146 178 R HN 0.427 nan 8.270 nan 0.000 0.468 179 K N 0.938 121.368 120.400 0.049 0.000 2.185 179 K HA 0.132 4.452 4.320 0.001 0.000 0.271 179 K C -0.106 176.520 176.600 0.044 0.000 1.013 179 K CA -0.088 56.224 56.287 0.042 0.000 0.943 179 K CB 1.020 33.531 32.500 0.019 0.000 0.998 179 K HN 0.582 nan 8.250 nan 0.000 0.468 180 T N -0.735 113.845 114.554 0.042 0.000 2.795 180 T HA 0.310 4.661 4.350 0.001 0.000 0.282 180 T C -0.746 173.955 174.700 0.001 0.000 0.980 180 T CA -0.967 61.146 62.100 0.021 0.000 1.012 180 T CB 1.186 70.076 68.868 0.036 0.000 0.936 180 T HN 0.535 nan 8.240 nan 0.000 0.457 181 D N 2.765 123.151 120.400 -0.023 0.000 2.757 181 D HA 0.496 5.136 4.640 0.001 0.000 0.249 181 D C -1.006 175.273 176.300 -0.036 0.000 1.168 181 D CA -0.662 53.323 54.000 -0.025 0.000 0.870 181 D CB 1.095 41.878 40.800 -0.029 0.000 1.411 181 D HN 0.591 nan 8.370 nan 0.000 0.525 182 L N 2.975 124.190 121.223 -0.014 0.000 2.346 182 L HA 0.443 4.784 4.340 0.001 0.000 0.274 182 L C 0.547 177.414 176.870 -0.005 0.000 1.007 182 L CA -1.154 53.682 54.840 -0.007 0.000 0.818 182 L CB 1.819 43.892 42.059 0.024 0.000 1.284 182 L HN 0.496 nan 8.230 nan 0.000 0.424 183 N N 2.354 121.052 118.700 -0.004 0.000 2.452 183 N HA -0.012 4.729 4.740 0.001 0.000 0.266 183 N C 0.600 176.115 175.510 0.008 0.000 1.209 183 N CA 0.217 53.269 53.050 0.002 0.000 0.929 183 N CB 0.995 39.489 38.487 0.011 0.000 1.063 183 N HN 0.635 nan 8.380 nan 0.000 0.472 184 K N 2.905 123.310 120.400 0.008 0.000 2.026 184 K HA -0.150 4.171 4.320 0.001 0.000 0.208 184 K C 1.775 178.387 176.600 0.019 0.000 1.048 184 K CA 0.990 57.283 56.287 0.010 0.000 0.929 184 K CB 0.046 32.551 32.500 0.008 0.000 0.713 184 K HN 0.488 nan 8.250 nan 0.000 0.439 185 K N 1.307 121.724 120.400 0.029 0.000 2.097 185 K HA -0.165 4.156 4.320 0.001 0.000 0.206 185 K C 2.107 178.743 176.600 0.059 0.000 1.049 185 K CA 1.022 57.336 56.287 0.046 0.000 0.933 185 K CB -0.183 32.349 32.500 0.054 0.000 0.717 185 K HN 0.045 nan 8.250 nan 0.000 0.442 186 L N 1.178 122.430 121.223 0.049 0.000 2.093 186 L HA -0.116 4.225 4.340 0.001 0.000 0.208 186 L C 2.194 179.049 176.870 -0.025 0.000 1.085 186 L CA 1.222 56.079 54.840 0.028 0.000 0.755 186 L CB -0.536 41.529 42.059 0.010 0.000 0.904 186 L HN -0.096 nan 8.230 nan 0.000 0.435 187 V N -0.326 119.580 119.914 -0.013 0.000 2.282 187 V HA -0.330 3.791 4.120 0.001 0.000 0.249 187 V C 2.681 178.776 176.094 0.001 0.000 1.057 187 V CA 1.854 64.143 62.300 -0.018 0.000 1.032 187 V CB -0.686 31.132 31.823 -0.008 0.000 0.645 187 V HN 0.520 nan 8.190 nan 0.000 0.447 188 Q N -0.324 119.490 119.800 0.023 0.000 2.119 188 Q HA -0.177 4.163 4.340 0.001 0.000 0.201 188 Q C 2.198 178.240 176.000 0.070 0.000 0.972 188 Q CA 1.439 57.266 55.803 0.040 0.000 0.847 188 Q CB -0.316 28.447 28.738 0.040 0.000 0.903 188 Q HN 0.733 nan 8.270 nan 0.000 0.433 189 E N 0.361 120.622 120.200 0.102 0.000 2.072 189 E HA -0.113 4.237 4.350 0.001 0.000 0.191 189 E C 2.175 178.897 176.600 0.203 0.000 0.985 189 E CA 0.638 57.158 56.400 0.199 0.000 0.801 189 E CB -0.087 29.833 29.700 0.367 0.000 0.750 189 E HN 0.233 nan 8.360 nan 0.000 0.452 190 L N 0.467 121.715 121.223 0.042 0.000 2.046 190 L HA -0.193 4.148 4.340 0.001 0.000 0.208 190 L C 2.488 179.400 176.870 0.070 0.000 1.077 190 L CA 0.471 55.312 54.840 0.002 0.000 0.747 190 L CB -0.322 41.650 42.059 -0.145 0.000 0.896 190 L HN 0.163 nan 8.230 nan 0.000 0.432 191 L N -0.256 120.996 121.223 0.049 0.000 2.042 191 L HA -0.228 4.113 4.340 0.001 0.000 0.210 191 L C 2.315 179.221 176.870 0.060 0.000 1.076 191 L CA 1.584 56.452 54.840 0.046 0.000 0.749 191 L CB -0.454 41.622 42.059 0.029 0.000 0.893 191 L HN 0.148 nan 8.230 nan 0.000 0.432 192 L N -1.677 119.598 121.223 0.086 0.000 2.017 192 L HA -0.305 4.036 4.340 0.001 0.000 0.208 192 L C 2.529 179.476 176.870 0.128 0.000 1.073 192 L CA 1.751 56.647 54.840 0.094 0.000 0.745 192 L CB -0.295 41.827 42.059 0.105 0.000 0.894 192 L HN 0.384 nan 8.230 nan 0.000 0.432 193 C N -1.293 118.128 119.300 0.202 0.000 2.413 193 C HA -0.182 4.279 4.460 0.001 0.000 0.276 193 C C 3.226 178.284 174.990 0.113 0.000 1.248 193 C CA 1.347 60.545 59.018 0.299 0.000 1.742 193 C CB -0.876 27.134 27.740 0.450 0.000 2.017 193 C HN 0.652 nan 8.230 nan 0.000 0.481 194 S N 0.179 115.910 115.700 0.052 0.000 2.383 194 S HA -0.085 4.386 4.470 0.001 0.000 0.227 194 S C 2.031 176.540 174.600 -0.153 0.000 1.026 194 S CA 1.407 59.556 58.200 -0.084 0.000 0.981 194 S CB -0.274 62.919 63.200 -0.011 0.000 0.818 194 S HN 0.624 nan 8.310 nan 0.000 0.472 195 A N 0.654 123.436 122.820 -0.064 0.000 1.930 195 A HA -0.055 4.266 4.320 0.001 0.000 0.217 195 A C 1.994 179.534 177.584 -0.074 0.000 1.175 195 A CA 1.644 53.642 52.037 -0.065 0.000 0.627 195 A CB -0.647 18.341 19.000 -0.020 0.000 0.815 195 A HN 0.683 nan 8.150 nan 0.000 0.443 196 E N -0.207 119.965 120.200 -0.045 0.000 2.047 196 E HA -0.117 4.234 4.350 0.001 0.000 0.191 196 E C 1.949 178.451 176.600 -0.164 0.000 0.987 196 E CA 0.890 57.263 56.400 -0.044 0.000 0.799 196 E CB -0.174 29.572 29.700 0.077 0.000 0.752 196 E HN 0.620 nan 8.360 nan 0.000 0.449 197 L N 0.033 121.072 121.223 -0.307 0.000 2.017 197 L HA -0.155 4.186 4.340 0.001 0.000 0.208 197 L C 1.644 178.315 176.870 -0.331 0.000 1.073 197 L CA 1.056 55.640 54.840 -0.427 0.000 0.745 197 L CB -0.265 41.452 42.059 -0.571 0.000 0.894 197 L HN 0.149 nan 8.230 nan 0.000 0.432 198 S N -0.474 115.024 115.700 -0.336 0.000 3.614 198 S HA -0.222 4.249 4.470 0.001 0.000 0.360 198 S C 0.885 175.311 174.600 -0.289 0.000 1.023 198 S CA 0.964 58.999 58.200 -0.275 0.000 1.114 198 S CB -0.923 62.181 63.200 -0.159 0.000 0.907 198 S HN 0.600 nan 8.310 nan 0.000 0.470 199 E N -0.650 119.255 120.200 -0.492 0.000 2.460 199 E HA 0.305 4.656 4.350 0.001 0.000 0.200 199 E C 0.111 176.620 176.600 -0.152 0.000 1.011 199 E CA 0.590 56.801 56.400 -0.315 0.000 0.912 199 E CB 0.448 29.998 29.700 -0.249 0.000 0.953 199 E HN 0.749 nan 8.360 nan 0.000 0.494 200 F N -2.565 117.367 119.950 -0.030 0.000 2.725 200 F HA 0.322 4.849 4.527 0.001 0.000 0.309 200 F C -0.560 175.217 175.800 -0.039 0.000 1.132 200 F CA -1.492 56.490 58.000 -0.030 0.000 0.957 200 F CB 0.500 39.480 39.000 -0.033 0.000 1.286 200 F HN -0.435 nan 8.300 nan 0.000 0.440 201 T N 1.652 116.311 114.554 0.175 0.000 2.867 201 T HA 0.388 4.738 4.350 0.001 0.000 0.297 201 T C -0.216 174.580 174.700 0.161 0.000 0.989 201 T CA 0.427 62.585 62.100 0.096 0.000 1.159 201 T CB 0.262 69.158 68.868 0.047 0.000 0.928 201 T HN 0.693 nan 8.240 nan 0.000 0.538 202 T N 3.387 118.003 114.554 0.104 0.000 2.848 202 T HA 0.598 4.949 4.350 0.001 0.000 0.285 202 T C -0.164 174.563 174.700 0.045 0.000 0.995 202 T CA -0.726 61.442 62.100 0.114 0.000 0.970 202 T CB 1.238 70.186 68.868 0.134 0.000 0.976 202 T HN 0.583 nan 8.240 nan 0.000 0.441 203 V N 0.994 120.924 119.914 0.026 0.000 2.960 203 V HA 0.908 5.029 4.120 0.001 0.000 0.315 203 V C -0.712 175.377 176.094 -0.009 0.000 1.087 203 V CA -0.878 61.424 62.300 0.002 0.000 0.982 203 V CB 1.953 33.771 31.823 -0.007 0.000 1.039 203 V HN 0.565 nan 8.190 nan 0.000 0.437 204 V N 2.905 122.807 119.914 -0.019 0.000 2.398 204 V HA 0.951 5.072 4.120 0.001 0.000 0.286 204 V C 0.757 176.823 176.094 -0.048 0.000 1.026 204 V CA 0.867 63.151 62.300 -0.027 0.000 0.868 204 V CB 0.692 32.503 31.823 -0.020 0.000 0.982 204 V HN 1.498 nan 8.190 nan 0.000 0.443 205 G N 3.804 112.571 108.800 -0.055 0.000 2.606 205 G HA2 0.390 4.351 3.960 0.001 0.000 0.300 205 G HA3 0.390 4.351 3.960 0.001 0.000 0.300 205 G C -1.502 173.355 174.900 -0.071 0.000 1.360 205 G CA -0.819 44.232 45.100 -0.081 0.000 0.783 205 G HN 0.465 nan 8.290 nan 0.000 0.484 206 N N -0.161 118.485 118.700 -0.089 0.000 2.515 206 N HA 0.631 5.371 4.740 0.001 0.000 0.279 206 N C -0.590 174.888 175.510 -0.054 0.000 1.164 206 N CA 0.081 53.095 53.050 -0.060 0.000 0.982 206 N CB 1.511 39.964 38.487 -0.056 0.000 1.170 206 N HN 0.362 nan 8.380 nan 0.000 0.474 207 T N 1.108 115.649 114.554 -0.023 0.000 2.815 207 T HA 0.305 4.656 4.350 0.001 0.000 0.289 207 T C 0.113 174.822 174.700 0.016 0.000 1.000 207 T CA -0.500 61.592 62.100 -0.015 0.000 0.958 207 T CB 0.712 69.571 68.868 -0.015 0.000 0.944 207 T HN 0.302 nan 8.240 nan 0.000 0.442 208 M N 3.487 123.101 119.600 0.024 0.000 2.162 208 M HA 0.425 4.906 4.480 0.001 0.000 0.356 208 M C -0.390 175.950 176.300 0.066 0.000 1.303 208 M CA -0.423 54.922 55.300 0.075 0.000 1.116 208 M CB 0.181 32.847 32.600 0.111 0.000 1.632 208 M HN 0.733 nan 8.290 nan 0.000 0.469 209 C N 5.870 125.217 119.300 0.079 0.000 2.303 209 C HA 0.813 5.274 4.460 0.001 0.000 0.326 209 C C 0.306 175.351 174.990 0.092 0.000 1.285 209 C CA -0.182 58.878 59.018 0.070 0.000 1.675 209 C CB 0.333 28.108 27.740 0.058 0.000 2.289 209 C HN 0.959 nan 8.230 nan 0.000 0.512 210 T N 3.810 118.415 114.554 0.085 0.000 2.932 210 T HA 0.436 4.787 4.350 0.001 0.000 0.289 210 T C 0.929 175.687 174.700 0.096 0.000 1.039 210 T CA -0.808 61.346 62.100 0.091 0.000 1.024 210 T CB 1.286 70.202 68.868 0.079 0.000 1.090 210 T HN 0.649 nan 8.240 nan 0.000 0.496 211 L N 0.050 121.330 121.223 0.095 0.000 1.988 211 L HA 0.158 4.499 4.340 0.001 0.000 0.207 211 L C 0.491 177.428 176.870 0.112 0.000 1.071 211 L CA 1.327 56.227 54.840 0.100 0.000 0.744 211 L CB -0.078 42.033 42.059 0.087 0.000 0.893 211 L HN 0.703 nan 8.230 nan 0.000 0.433 212 D N -2.301 118.169 120.400 0.116 0.000 2.299 212 D HA 0.120 4.760 4.640 0.001 0.000 0.243 212 D C 0.227 176.631 176.300 0.173 0.000 0.982 212 D CA -0.446 53.648 54.000 0.157 0.000 0.924 212 D CB 1.771 42.666 40.800 0.158 0.000 1.238 212 D HN -0.096 nan 8.370 nan 0.000 0.484 213 F N 0.191 120.159 119.950 0.030 0.000 2.317 213 F HA -0.012 4.515 4.527 0.001 0.000 0.293 213 F C 1.105 176.793 175.800 -0.186 0.000 1.085 213 F CA 1.053 58.991 58.000 -0.104 0.000 1.390 213 F CB 0.215 39.099 39.000 -0.193 0.000 1.077 213 F HN 0.310 nan 8.300 nan 0.000 0.517 214 Y N 0.629 121.058 120.300 0.214 0.000 2.254 214 Y HA 0.051 4.602 4.550 0.001 0.000 0.274 214 Y C 2.471 178.438 175.900 0.111 0.000 1.093 214 Y CA 1.420 59.606 58.100 0.143 0.000 1.105 214 Y CB -0.933 37.647 38.460 0.201 0.000 1.041 214 Y HN -0.152 nan 8.280 nan 0.000 0.489 215 E N -0.237 120.154 120.200 0.318 0.000 2.150 215 E HA -0.114 4.237 4.350 0.001 0.000 0.193 215 E C 2.269 178.945 176.600 0.126 0.000 0.985 215 E CA 0.790 57.361 56.400 0.286 0.000 0.814 215 E CB -0.391 29.469 29.700 0.267 0.000 0.752 215 E HN 0.590 nan 8.360 nan 0.000 0.466 216 G N 0.802 109.660 108.800 0.095 0.000 2.470 216 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 216 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 216 G C 1.233 176.137 174.900 0.007 0.000 1.121 216 G CA 0.371 45.495 45.100 0.039 0.000 0.766 216 G HN 0.203 nan 8.290 nan 0.000 0.553 217 Q N -0.744 119.040 119.800 -0.028 0.000 2.155 217 Q HA 0.323 4.663 4.340 0.001 0.000 0.220 217 Q C 1.284 177.270 176.000 -0.024 0.000 0.819 217 Q CA 0.109 55.883 55.803 -0.049 0.000 1.032 217 Q CB 1.045 29.655 28.738 -0.215 0.000 1.151 217 Q HN 0.390 nan 8.270 nan 0.000 0.487 218 G N 2.152 110.930 108.800 -0.035 0.000 2.168 218 G HA2 -0.327 3.634 3.960 0.001 0.000 0.257 218 G HA3 -0.327 3.634 3.960 0.001 0.000 0.257 218 G C 0.103 175.110 174.900 0.178 0.000 0.997 218 G CA 0.097 45.165 45.100 -0.053 0.000 0.708 218 G HN 0.250 nan 8.290 nan 0.000 0.520 219 R N -0.830 119.766 120.500 0.160 0.000 2.694 219 R HA 0.424 4.765 4.340 0.001 0.000 0.268 219 R C 1.387 177.843 176.300 0.260 0.000 1.061 219 R CA -0.070 56.128 56.100 0.164 0.000 1.133 219 R CB 0.374 30.736 30.300 0.102 0.000 1.020 219 R HN 0.244 nan 8.270 nan 0.000 0.475 220 L N 1.515 122.843 121.223 0.176 0.000 2.607 220 L HA 0.035 4.376 4.340 0.001 0.000 0.228 220 L C 0.615 177.533 176.870 0.080 0.000 1.123 220 L CA 0.221 55.117 54.840 0.094 0.000 0.890 220 L CB -0.043 42.060 42.059 0.073 0.000 1.103 220 L HN 0.687 nan 8.230 nan 0.000 0.468 221 D N -0.863 119.636 120.400 0.166 0.000 2.462 221 D HA 0.098 4.738 4.640 0.001 0.000 0.221 221 D C 0.849 177.196 176.300 0.077 0.000 1.173 221 D CA -0.157 53.930 54.000 0.145 0.000 0.831 221 D CB 0.064 40.985 40.800 0.201 0.000 1.001 221 D HN 0.016 nan 8.370 nan 0.000 0.499 222 G N -0.139 108.690 108.800 0.048 0.000 2.621 222 G HA2 0.393 4.354 3.960 0.001 0.000 0.271 222 G HA3 0.393 4.354 3.960 0.001 0.000 0.271 222 G C 1.017 175.792 174.900 -0.208 0.000 1.236 222 G CA -0.166 44.779 45.100 -0.257 0.000 0.958 222 G HN 0.179 nan 8.290 nan 0.000 0.512 223 A N -0.794 121.882 122.820 -0.241 0.000 2.014 223 A HA 0.296 4.617 4.320 0.001 0.000 0.218 223 A C 0.995 178.526 177.584 -0.088 0.000 1.163 223 A CA 0.654 52.608 52.037 -0.137 0.000 0.652 223 A CB -0.295 18.631 19.000 -0.124 0.000 0.808 223 A HN 0.412 nan 8.150 nan 0.000 0.449 224 L N -1.663 119.515 121.223 -0.074 0.000 2.362 224 L HA 0.581 4.922 4.340 0.001 0.000 0.271 224 L C -0.963 175.861 176.870 -0.077 0.000 1.002 224 L CA -0.801 54.006 54.840 -0.056 0.000 0.818 224 L CB 2.093 44.140 42.059 -0.020 0.000 1.298 224 L HN 0.122 nan 8.230 nan 0.000 0.420 225 C N 1.188 120.401 119.300 -0.144 0.000 2.833 225 C HA 0.336 4.797 4.460 0.001 0.000 0.383 225 C C 0.889 175.654 174.990 -0.374 0.000 1.058 225 C CA -0.357 58.460 59.018 -0.335 0.000 1.259 225 C CB 1.011 28.529 27.740 -0.369 0.000 1.726 225 C HN 0.950 nan 8.230 nan 0.000 0.484 226 S N 2.981 118.446 115.700 -0.391 0.000 2.557 226 S HA 0.335 4.806 4.470 0.001 0.000 0.223 226 S C -0.118 174.434 174.600 -0.079 0.000 0.969 226 S CA -0.114 58.000 58.200 -0.143 0.000 0.927 226 S CB -0.278 62.940 63.200 0.030 0.000 0.806 226 S HN 1.004 nan 8.310 nan 0.000 0.489 227 Y N -0.350 119.949 120.300 -0.002 0.000 2.669 227 Y HA 0.818 5.369 4.550 0.001 0.000 0.335 227 Y C -0.081 175.823 175.900 0.007 0.000 1.116 227 Y CA -1.151 56.948 58.100 -0.002 0.000 1.081 227 Y CB 0.292 38.745 38.460 -0.013 0.000 1.297 227 Y HN 0.040 nan 8.280 nan 0.000 0.484 228 T N -3.089 111.591 114.554 0.209 0.000 2.936 228 T HA 0.254 4.604 4.350 0.001 0.000 0.282 228 T C 0.734 175.545 174.700 0.186 0.000 1.003 228 T CA -0.157 62.017 62.100 0.125 0.000 1.005 228 T CB 1.748 70.666 68.868 0.082 0.000 1.097 228 T HN 0.958 nan 8.240 nan 0.000 0.532 229 E N 0.520 120.788 120.200 0.114 0.000 2.130 229 E HA -0.210 4.141 4.350 0.001 0.000 0.196 229 E C 1.835 178.493 176.600 0.097 0.000 0.998 229 E CA 1.372 57.837 56.400 0.109 0.000 0.806 229 E CB -0.072 29.668 29.700 0.066 0.000 0.738 229 E HN 0.681 nan 8.360 nan 0.000 0.459 230 K N 0.189 120.637 120.400 0.080 0.000 2.097 230 K HA -0.121 4.200 4.320 0.001 0.000 0.205 230 K C 1.873 178.519 176.600 0.076 0.000 1.050 230 K CA 1.357 57.682 56.287 0.064 0.000 0.938 230 K CB 0.030 32.560 32.500 0.050 0.000 0.718 230 K HN 0.153 nan 8.250 nan 0.000 0.442 231 D N 1.295 121.753 120.400 0.098 0.000 2.097 231 D HA -0.171 4.470 4.640 0.001 0.000 0.195 231 D C 1.808 178.151 176.300 0.070 0.000 0.989 231 D CA 1.531 55.583 54.000 0.087 0.000 0.827 231 D CB -0.016 40.851 40.800 0.112 0.000 0.966 231 D HN 0.262 nan 8.370 nan 0.000 0.456 232 K N 0.694 121.145 120.400 0.084 0.000 2.103 232 K HA -0.109 4.211 4.320 0.001 0.000 0.204 232 K C 2.061 178.723 176.600 0.102 0.000 1.052 232 K CA 0.934 57.254 56.287 0.056 0.000 0.945 232 K CB -0.413 32.127 32.500 0.066 0.000 0.722 232 K HN -0.105 nan 8.250 nan 0.000 0.443 233 Q N 0.960 120.809 119.800 0.081 0.000 2.061 233 Q HA -0.002 4.339 4.340 0.001 0.000 0.204 233 Q C 2.190 178.216 176.000 0.043 0.000 0.984 233 Q CA 2.276 58.108 55.803 0.049 0.000 0.846 233 Q CB -0.699 28.061 28.738 0.035 0.000 0.902 233 Q HN 0.478 nan 8.270 nan 0.000 0.421 234 A N -0.777 122.080 122.820 0.062 0.000 1.940 234 A HA -0.223 4.097 4.320 0.001 0.000 0.219 234 A C 1.994 179.639 177.584 0.101 0.000 1.176 234 A CA 1.640 53.717 52.037 0.066 0.000 0.631 234 A CB -1.070 17.974 19.000 0.074 0.000 0.814 234 A HN 0.611 nan 8.150 nan 0.000 0.446 235 Y N 0.509 120.815 120.300 0.009 0.000 2.145 235 Y HA -0.168 4.383 4.550 0.001 0.000 0.286 235 Y C 1.981 177.902 175.900 0.035 0.000 1.145 235 Y CA 1.863 59.985 58.100 0.038 0.000 1.148 235 Y CB -0.414 38.040 38.460 -0.010 0.000 0.981 235 Y HN 0.223 nan 8.280 nan 0.000 0.507 236 L N -0.176 121.003 121.223 -0.073 0.000 2.083 236 L HA -0.194 4.147 4.340 0.001 0.000 0.209 236 L C 2.465 179.241 176.870 -0.157 0.000 1.083 236 L CA 1.416 56.160 54.840 -0.159 0.000 0.752 236 L CB -0.539 41.491 42.059 -0.048 0.000 0.899 236 L HN 0.207 nan 8.230 nan 0.000 0.433 237 E N 0.237 120.380 120.200 -0.094 0.000 2.106 237 E HA -0.180 4.171 4.350 0.001 0.000 0.192 237 E C 2.316 178.864 176.600 -0.088 0.000 0.984 237 E CA 1.263 57.620 56.400 -0.072 0.000 0.806 237 E CB -0.120 29.549 29.700 -0.052 0.000 0.750 237 E HN 0.472 nan 8.360 nan 0.000 0.458 238 A N 1.715 124.460 122.820 -0.125 0.000 1.883 238 A HA -0.153 4.168 4.320 0.001 0.000 0.217 238 A C 2.460 179.732 177.584 -0.519 0.000 1.186 238 A CA 2.214 54.157 52.037 -0.157 0.000 0.624 238 A CB -0.665 18.355 19.000 0.033 0.000 0.822 238 A HN 0.279 nan 8.150 nan 0.000 0.444 239 A N -1.533 120.766 122.820 -0.868 0.000 1.883 239 A HA -0.168 4.153 4.320 0.001 0.000 0.217 239 A C 2.168 179.348 177.584 -0.674 0.000 1.186 239 A CA 1.777 53.002 52.037 -1.355 0.000 0.624 239 A CB -0.944 17.518 19.000 -0.897 0.000 0.822 239 A HN 0.743 nan 8.150 nan 0.000 0.444 240 Y N 0.549 120.581 120.300 -0.446 0.000 2.128 240 Y HA -0.172 4.379 4.550 0.001 0.000 0.284 240 Y C 2.702 178.461 175.900 -0.234 0.000 1.154 240 Y CA 1.666 59.600 58.100 -0.275 0.000 1.149 240 Y CB -0.461 37.884 38.460 -0.190 0.000 0.976 240 Y HN 0.325 nan 8.280 nan 0.000 0.505 241 A N 0.334 123.115 122.820 -0.065 0.000 1.940 241 A HA -0.144 4.177 4.320 0.001 0.000 0.219 241 A C 2.201 179.681 177.584 -0.173 0.000 1.176 241 A CA 1.765 53.757 52.037 -0.075 0.000 0.631 241 A CB -1.415 17.568 19.000 -0.028 0.000 0.814 241 A HN 0.589 nan 8.150 nan 0.000 0.446 242 A N -2.008 120.649 122.820 -0.271 0.000 2.252 242 A HA 0.414 4.735 4.320 0.001 0.000 0.207 242 A C 1.691 179.137 177.584 -0.231 0.000 1.194 242 A CA 1.204 53.112 52.037 -0.215 0.000 0.809 242 A CB -0.948 17.924 19.000 -0.214 0.000 0.814 242 A HN 1.900 nan 8.150 nan 0.000 0.482 243 G N -1.957 106.650 108.800 -0.322 0.000 2.179 243 G HA2 -0.186 3.774 3.960 0.001 0.000 0.220 243 G HA3 -0.186 3.774 3.960 0.001 0.000 0.220 243 G C 0.144 174.855 174.900 -0.315 0.000 0.990 243 G CA -0.050 44.866 45.100 -0.307 0.000 0.646 243 G HN 0.730 nan 8.290 nan 0.000 0.517 244 V N 1.833 121.537 119.914 -0.349 0.000 2.521 244 V HA 0.400 4.520 4.120 0.001 0.000 0.286 244 V C 1.429 177.379 176.094 -0.240 0.000 1.034 244 V CA 0.125 62.266 62.300 -0.265 0.000 1.045 244 V CB 1.332 32.983 31.823 -0.287 0.000 0.974 244 V HN 0.322 nan 8.190 nan 0.000 0.480 245 R N 2.911 123.319 120.500 -0.153 0.000 2.419 245 R HA 0.244 4.585 4.340 0.001 0.000 0.235 245 R C 0.190 176.464 176.300 -0.043 0.000 0.899 245 R CA 0.078 56.126 56.100 -0.087 0.000 1.048 245 R CB 0.309 30.552 30.300 -0.094 0.000 1.182 245 R HN 0.903 nan 8.270 nan 0.000 0.544 246 N N 0.027 118.695 118.700 -0.053 0.000 2.927 246 N HA 0.301 5.041 4.740 0.001 0.000 0.248 246 N C -1.102 174.388 175.510 -0.033 0.000 1.443 246 N CA -0.661 52.365 53.050 -0.040 0.000 0.870 246 N CB 1.343 39.806 38.487 -0.040 0.000 1.444 246 N HN -0.150 nan 8.380 nan 0.000 0.519 247 I N -0.095 120.459 120.570 -0.027 0.000 2.533 247 I HA 0.459 4.630 4.170 0.001 0.000 0.290 247 I C -0.578 175.535 176.117 -0.007 0.000 1.056 247 I CA -0.533 60.758 61.300 -0.014 0.000 1.057 247 I CB 1.966 39.950 38.000 -0.027 0.000 1.240 247 I HN 0.798 nan 8.210 nan 0.000 0.423 248 E N 4.939 125.147 120.200 0.013 0.000 2.350 248 E HA 0.565 4.916 4.350 0.001 0.000 0.243 248 E C -0.725 175.904 176.600 0.049 0.000 0.959 248 E CA -0.769 55.650 56.400 0.033 0.000 0.883 248 E CB 1.202 30.912 29.700 0.017 0.000 1.820 248 E HN 0.465 nan 8.360 nan 0.000 0.441 249 M N -0.623 119.009 119.600 0.053 0.000 2.340 249 M HA 0.367 4.848 4.480 0.001 0.000 0.345 249 M C -0.205 176.104 176.300 0.016 0.000 1.008 249 M CA 0.240 55.576 55.300 0.061 0.000 0.987 249 M CB 0.705 33.368 32.600 0.104 0.000 1.598 249 M HN 0.498 nan 8.290 nan 0.000 0.569 250 E N -0.729 119.450 120.200 -0.035 0.000 2.633 250 E HA 0.065 4.415 4.350 0.001 0.000 0.222 250 E C 1.715 178.251 176.600 -0.106 0.000 0.899 250 E CA 0.408 56.739 56.400 -0.116 0.000 1.292 250 E CB 0.538 30.088 29.700 -0.249 0.000 1.257 250 E HN 0.309 nan 8.360 nan 0.000 0.626 251 S N 0.308 115.970 115.700 -0.064 0.000 2.399 251 S HA -0.206 4.265 4.470 0.001 0.000 0.231 251 S C 2.090 176.703 174.600 0.021 0.000 1.022 251 S CA 1.371 59.565 58.200 -0.009 0.000 0.983 251 S CB -0.418 62.778 63.200 -0.008 0.000 0.803 251 S HN 0.239 nan 8.310 nan 0.000 0.480 252 S N 1.474 117.148 115.700 -0.043 0.000 2.357 252 S HA -0.000 4.470 4.470 0.001 0.000 0.221 252 S C 1.900 176.280 174.600 -0.367 0.000 1.031 252 S CA 0.828 58.978 58.200 -0.083 0.000 0.982 252 S CB -1.123 62.113 63.200 0.060 0.000 0.853 252 S HN 0.385 nan 8.310 nan 0.000 0.458 253 V N 1.060 120.572 119.914 -0.670 0.000 2.343 253 V HA -0.065 4.056 4.120 0.001 0.000 0.247 253 V C 2.023 177.863 176.094 -0.424 0.000 1.051 253 V CA 2.091 63.798 62.300 -0.988 0.000 1.036 253 V CB -0.878 30.380 31.823 -0.941 0.000 0.654 253 V HN 0.539 nan 8.190 nan 0.000 0.451 254 F N 1.564 121.296 119.950 -0.364 0.000 2.065 254 F HA -0.209 4.319 4.527 0.001 0.000 0.298 254 F C 2.257 177.940 175.800 -0.196 0.000 1.112 254 F CA 2.399 60.248 58.000 -0.251 0.000 1.212 254 F CB -0.879 37.995 39.000 -0.210 0.000 0.975 254 F HN 0.201 nan 8.300 nan 0.000 0.476 255 A N 0.356 123.090 122.820 -0.143 0.000 1.877 255 A HA -0.077 4.244 4.320 0.001 0.000 0.216 255 A C 2.404 179.856 177.584 -0.222 0.000 1.186 255 A CA 2.018 53.944 52.037 -0.186 0.000 0.620 255 A CB -1.648 17.337 19.000 -0.025 0.000 0.822 255 A HN 0.569 nan 8.150 nan 0.000 0.443 256 A N -0.747 121.960 122.820 -0.189 0.000 1.933 256 A HA -0.079 4.242 4.320 0.001 0.000 0.218 256 A C 2.267 179.753 177.584 -0.163 0.000 1.175 256 A CA 1.801 53.764 52.037 -0.123 0.000 0.628 256 A CB -0.484 18.502 19.000 -0.023 0.000 0.814 256 A HN 0.547 nan 8.150 nan 0.000 0.444 257 M N -1.380 118.069 119.600 -0.252 0.000 2.193 257 M HA -0.107 4.373 4.480 0.001 0.000 0.265 257 M C 2.371 178.504 176.300 -0.278 0.000 1.071 257 M CA 1.080 56.224 55.300 -0.260 0.000 1.140 257 M CB -0.535 31.877 32.600 -0.313 0.000 1.369 257 M HN 0.514 nan 8.290 nan 0.000 0.423 258 C N 0.537 119.608 119.300 -0.383 0.000 2.432 258 C HA -0.130 4.330 4.460 0.001 0.000 0.277 258 C C 3.242 178.086 174.990 -0.243 0.000 1.249 258 C CA 1.593 60.385 59.018 -0.376 0.000 1.725 258 C CB -1.120 26.246 27.740 -0.623 0.000 2.028 258 C HN 0.675 nan 8.230 nan 0.000 0.477 259 S N 2.067 117.638 115.700 -0.215 0.000 2.368 259 S HA -0.108 4.363 4.470 0.001 0.000 0.225 259 S C 2.025 176.562 174.600 -0.105 0.000 1.030 259 S CA 1.378 59.497 58.200 -0.135 0.000 0.999 259 S CB -0.725 62.412 63.200 -0.106 0.000 0.844 259 S HN 0.635 nan 8.310 nan 0.000 0.459 260 A N 0.276 123.030 122.820 -0.110 0.000 2.024 260 A HA -0.044 4.276 4.320 0.001 0.000 0.220 260 A C 2.065 179.594 177.584 -0.091 0.000 1.164 260 A CA 1.419 53.403 52.037 -0.087 0.000 0.643 260 A CB -1.147 17.804 19.000 -0.083 0.000 0.806 260 A HN 0.698 nan 8.150 nan 0.000 0.451 261 C N -1.280 117.952 119.300 -0.114 0.000 2.780 261 C HA 0.515 4.976 4.460 0.001 0.000 0.287 261 C C 1.746 176.690 174.990 -0.077 0.000 1.288 261 C CA -0.037 58.917 59.018 -0.105 0.000 1.713 261 C CB -0.999 26.660 27.740 -0.135 0.000 1.955 261 C HN 1.081 nan 8.230 nan 0.000 0.613 262 G N 0.994 109.752 108.800 -0.070 0.000 2.137 262 G HA2 -0.219 3.741 3.960 0.001 0.000 0.237 262 G HA3 -0.219 3.741 3.960 0.001 0.000 0.237 262 G C -0.365 174.506 174.900 -0.050 0.000 1.002 262 G CA -0.116 44.956 45.100 -0.047 0.000 0.702 262 G HN 0.439 nan 8.290 nan 0.000 0.515 263 L N 0.254 121.430 121.223 -0.078 0.000 2.322 263 L HA 0.507 4.848 4.340 0.001 0.000 0.279 263 L C 0.726 177.550 176.870 -0.076 0.000 1.036 263 L CA -0.413 54.381 54.840 -0.076 0.000 0.807 263 L CB 1.623 43.617 42.059 -0.108 0.000 1.226 263 L HN 0.224 nan 8.230 nan 0.000 0.433 264 Q N 2.477 122.257 119.800 -0.033 0.000 2.314 264 Q HA 0.656 4.996 4.340 0.001 0.000 0.257 264 Q C -0.667 175.333 176.000 0.000 0.000 0.975 264 Q CA -0.413 55.384 55.803 -0.010 0.000 0.933 264 Q CB 1.488 30.248 28.738 0.036 0.000 1.195 264 Q HN 0.718 nan 8.270 nan 0.000 0.426 265 A N 1.964 124.764 122.820 -0.032 0.000 2.365 265 A HA 0.911 5.231 4.320 0.001 0.000 0.318 265 A C -1.204 176.433 177.584 0.088 0.000 1.091 265 A CA -0.421 51.613 52.037 -0.004 0.000 0.763 265 A CB 1.633 20.461 19.000 -0.285 0.000 1.248 265 A HN 0.716 nan 8.150 nan 0.000 0.442 266 A N 0.651 123.585 122.820 0.190 0.000 2.527 266 A HA 0.803 5.123 4.320 0.001 0.000 0.293 266 A C -1.318 176.347 177.584 0.135 0.000 1.117 266 A CA -0.543 51.565 52.037 0.117 0.000 0.723 266 A CB 1.545 20.529 19.000 -0.028 0.000 1.313 266 A HN 1.384 nan 8.150 nan 0.000 0.411 267 V N 0.809 120.737 119.914 0.023 0.000 2.483 267 V HA 0.531 4.651 4.120 0.001 0.000 0.297 267 V C -0.897 175.143 176.094 -0.090 0.000 1.027 267 V CA -0.482 61.764 62.300 -0.090 0.000 0.855 267 V CB 1.504 33.277 31.823 -0.084 0.000 0.995 267 V HN 0.669 nan 8.190 nan 0.000 0.424 268 V N 4.000 123.843 119.914 -0.118 0.000 2.349 268 V HA 0.461 4.582 4.120 0.001 0.000 0.284 268 V C -0.308 175.722 176.094 -0.107 0.000 1.014 268 V CA -0.289 61.953 62.300 -0.095 0.000 0.826 268 V CB 1.427 33.199 31.823 -0.086 0.000 1.009 268 V HN 0.988 nan 8.190 nan 0.000 0.431 269 C N 3.995 123.239 119.300 -0.094 0.000 2.561 269 C HA 0.743 5.204 4.460 0.001 0.000 0.319 269 C C 0.215 175.141 174.990 -0.106 0.000 1.198 269 C CA -0.740 58.221 59.018 -0.095 0.000 1.665 269 C CB 1.941 29.636 27.740 -0.075 0.000 2.258 269 C HN 0.671 nan 8.230 nan 0.000 0.493 270 V N 2.915 122.760 119.914 -0.116 0.000 2.612 270 V HA 0.686 4.807 4.120 0.001 0.000 0.301 270 V C 0.343 176.374 176.094 -0.106 0.000 1.046 270 V CA 0.088 62.301 62.300 -0.145 0.000 0.946 270 V CB 2.164 33.880 31.823 -0.177 0.000 1.003 270 V HN 1.069 nan 8.190 nan 0.000 0.459 271 T N 4.855 119.331 114.554 -0.131 0.000 2.806 271 T HA 0.443 4.794 4.350 0.001 0.000 0.290 271 T C 0.717 175.363 174.700 -0.090 0.000 0.966 271 T CA -0.552 61.492 62.100 -0.094 0.000 1.060 271 T CB 1.066 69.879 68.868 -0.092 0.000 0.927 271 T HN 0.537 nan 8.240 nan 0.000 0.485 272 L N 2.778 123.996 121.223 -0.009 0.000 2.554 272 L HA 0.433 4.774 4.340 0.001 0.000 0.225 272 L C 0.537 177.452 176.870 0.076 0.000 1.104 272 L CA -0.050 54.831 54.840 0.068 0.000 0.866 272 L CB -0.350 41.763 42.059 0.090 0.000 1.047 272 L HN 0.689 nan 8.230 nan 0.000 0.468 273 L N -4.354 116.884 121.223 0.024 0.000 2.947 273 L HA 0.508 4.849 4.340 0.001 0.000 0.267 273 L C -1.639 175.229 176.870 -0.005 0.000 1.004 273 L CA -0.942 53.913 54.840 0.026 0.000 0.937 273 L CB 1.761 43.843 42.059 0.038 0.000 1.496 273 L HN -0.281 nan 8.230 nan 0.000 0.409 274 N N 1.363 120.060 118.700 -0.005 0.000 2.485 274 N HA 0.339 5.080 4.740 0.001 0.000 0.243 274 N C 0.516 176.015 175.510 -0.018 0.000 0.987 274 N CA -0.480 52.559 53.050 -0.019 0.000 0.940 274 N CB 1.152 39.625 38.487 -0.023 0.000 1.122 274 N HN 0.624 nan 8.380 nan 0.000 0.509 275 R N 2.909 123.395 120.500 -0.025 0.000 2.200 275 R HA -0.009 4.332 4.340 0.001 0.000 0.234 275 R C 1.233 177.522 176.300 -0.019 0.000 1.127 275 R CA 0.590 56.676 56.100 -0.024 0.000 0.989 275 R CB -0.379 29.900 30.300 -0.036 0.000 0.869 275 R HN 0.645 nan 8.270 nan 0.000 0.459 276 L N 0.396 121.599 121.223 -0.033 0.000 2.362 276 L HA -0.108 4.233 4.340 0.001 0.000 0.219 276 L C 1.382 178.236 176.870 -0.026 0.000 1.134 276 L CA 1.133 55.949 54.840 -0.041 0.000 0.807 276 L CB -0.148 41.863 42.059 -0.080 0.000 0.927 276 L HN 0.191 nan 8.230 nan 0.000 0.447 277 E N -0.767 119.423 120.200 -0.017 0.000 2.460 277 E HA 0.260 4.611 4.350 0.001 0.000 0.200 277 E C 0.825 177.430 176.600 0.008 0.000 1.011 277 E CA 0.326 56.723 56.400 -0.006 0.000 0.912 277 E CB 0.718 30.415 29.700 -0.004 0.000 0.953 277 E HN 0.427 nan 8.360 nan 0.000 0.494 278 G N 0.458 109.265 108.800 0.011 0.000 2.357 278 G HA2 -0.093 3.867 3.960 0.001 0.000 0.289 278 G HA3 -0.093 3.867 3.960 0.001 0.000 0.289 278 G C -1.053 173.860 174.900 0.022 0.000 1.302 278 G CA -0.498 44.616 45.100 0.023 0.000 0.936 278 G HN -0.043 nan 8.290 nan 0.000 0.513 279 D N 0.065 120.487 120.400 0.036 0.000 2.423 279 D HA 0.164 4.805 4.640 0.001 0.000 0.208 279 D C 0.760 177.094 176.300 0.057 0.000 1.068 279 D CA 0.790 54.811 54.000 0.035 0.000 0.860 279 D CB 0.625 41.464 40.800 0.065 0.000 0.992 279 D HN 0.423 nan 8.370 nan 0.000 0.504 280 Q N 0.457 120.296 119.800 0.064 0.000 2.306 280 Q HA 0.468 4.809 4.340 0.001 0.000 0.265 280 Q C -0.145 175.895 176.000 0.066 0.000 1.022 280 Q CA -0.704 55.146 55.803 0.078 0.000 0.853 280 Q CB 2.821 31.608 28.738 0.082 0.000 1.327 280 Q HN 0.031 nan 8.270 nan 0.000 0.449 281 I N 1.775 122.389 120.570 0.072 0.000 2.517 281 I HA -0.078 4.093 4.170 0.001 0.000 0.285 281 I C 1.148 177.298 176.117 0.054 0.000 1.106 281 I CA 0.370 61.711 61.300 0.068 0.000 1.402 281 I CB 0.729 38.773 38.000 0.073 0.000 1.399 281 I HN 0.725 nan 8.210 nan 0.000 0.535 282 S N 2.169 117.900 115.700 0.052 0.000 2.524 282 S HA 0.140 4.611 4.470 0.001 0.000 0.215 282 S C 0.755 175.371 174.600 0.028 0.000 0.986 282 S CA -0.497 57.726 58.200 0.038 0.000 0.911 282 S CB 0.091 63.313 63.200 0.036 0.000 0.805 282 S HN 0.529 nan 8.310 nan 0.000 0.501 283 S N 4.475 120.194 115.700 0.032 0.000 2.572 283 S HA 0.351 4.822 4.470 0.001 0.000 0.279 283 S C -2.040 172.536 174.600 -0.040 0.000 1.341 283 S CA -0.711 57.484 58.200 -0.007 0.000 1.043 283 S CB 0.263 63.445 63.200 -0.030 0.000 0.887 283 S HN 0.449 nan 8.310 nan 0.000 0.516 284 P HA 0.207 nan 4.420 nan 0.000 0.274 284 P C 0.700 177.950 177.300 -0.084 0.000 1.237 284 P CA -0.550 62.515 63.100 -0.059 0.000 0.793 284 P CB 0.613 32.281 31.700 -0.054 0.000 0.977 285 R N 1.893 122.358 120.500 -0.059 0.000 2.133 285 R HA -0.258 4.082 4.340 0.001 0.000 0.245 285 R C 2.040 178.290 176.300 -0.084 0.000 1.137 285 R CA 2.540 58.604 56.100 -0.059 0.000 0.947 285 R CB -0.499 29.779 30.300 -0.037 0.000 0.865 285 R HN 0.634 nan 8.270 nan 0.000 0.437 286 N N -0.065 118.584 118.700 -0.084 0.000 2.166 286 N HA -0.126 4.615 4.740 0.001 0.000 0.186 286 N C 1.720 177.138 175.510 -0.152 0.000 1.019 286 N CA 1.776 54.771 53.050 -0.091 0.000 0.856 286 N CB -0.611 37.837 38.487 -0.065 0.000 0.993 286 N HN 0.165 nan 8.380 nan 0.000 0.426 287 V N 1.093 120.876 119.914 -0.218 0.000 2.358 287 V HA -0.132 3.989 4.120 0.001 0.000 0.246 287 V C 2.573 178.285 176.094 -0.638 0.000 1.047 287 V CA 1.004 63.050 62.300 -0.423 0.000 1.035 287 V CB -0.694 30.875 31.823 -0.423 0.000 0.658 287 V HN 0.202 nan 8.190 nan 0.000 0.452 288 L N 0.136 121.124 121.223 -0.391 0.000 2.042 288 L HA -0.143 4.197 4.340 0.001 0.000 0.210 288 L C 2.518 179.305 176.870 -0.137 0.000 1.076 288 L CA 2.162 56.855 54.840 -0.245 0.000 0.749 288 L CB -0.695 41.309 42.059 -0.091 0.000 0.893 288 L HN 0.273 nan 8.230 nan 0.000 0.432 289 S N -0.642 114.989 115.700 -0.116 0.000 2.382 289 S HA -0.223 4.248 4.470 0.001 0.000 0.228 289 S C 1.779 176.353 174.600 -0.044 0.000 1.027 289 S CA 1.287 59.451 58.200 -0.059 0.000 0.991 289 S CB -0.321 62.850 63.200 -0.049 0.000 0.823 289 S HN 0.638 nan 8.310 nan 0.000 0.469 290 E N 1.006 121.157 120.200 -0.081 0.000 2.031 290 E HA -0.183 4.168 4.350 0.001 0.000 0.193 290 E C 1.639 178.291 176.600 0.087 0.000 0.994 290 E CA 1.558 57.950 56.400 -0.013 0.000 0.800 290 E CB -0.548 29.132 29.700 -0.033 0.000 0.752 290 E HN 0.513 nan 8.360 nan 0.000 0.447 291 Y N 1.085 121.355 120.300 -0.050 0.000 2.165 291 Y HA -0.161 4.390 4.550 0.001 0.000 0.286 291 Y C 2.407 178.243 175.900 -0.107 0.000 1.155 291 Y CA 1.528 59.575 58.100 -0.089 0.000 1.164 291 Y CB -1.095 37.328 38.460 -0.063 0.000 0.978 291 Y HN 0.274 nan 8.280 nan 0.000 0.513 292 Q N -0.562 119.294 119.800 0.093 0.000 2.291 292 Q HA -0.195 4.146 4.340 0.001 0.000 0.206 292 Q C 2.165 178.162 176.000 -0.006 0.000 0.976 292 Q CA 1.204 57.023 55.803 0.026 0.000 0.875 292 Q CB -0.104 28.644 28.738 0.016 0.000 0.927 292 Q HN 0.420 nan 8.270 nan 0.000 0.450 293 Q N 0.769 120.568 119.800 -0.002 0.000 2.424 293 Q HA -0.029 4.312 4.340 0.001 0.000 0.204 293 Q C 1.353 177.331 176.000 -0.037 0.000 0.933 293 Q CA 0.422 56.225 55.803 0.000 0.000 0.929 293 Q CB 0.287 29.035 28.738 0.016 0.000 1.037 293 Q HN 0.346 nan 8.270 nan 0.000 0.511 294 R N 0.495 120.908 120.500 -0.146 0.000 2.073 294 R HA -0.096 4.245 4.340 0.001 0.000 0.234 294 R C -0.617 175.499 176.300 -0.308 0.000 1.134 294 R CA 1.641 57.494 56.100 -0.413 0.000 0.952 294 R CB -1.019 28.768 30.300 -0.855 0.000 0.850 294 R HN 0.273 nan 8.270 nan 0.000 0.433 295 P HA -0.203 nan 4.420 nan 0.000 0.217 295 P C 1.089 178.407 177.300 0.030 0.000 1.150 295 P CA 1.186 64.230 63.100 -0.093 0.000 0.832 295 P CB -0.040 31.596 31.700 -0.105 0.000 0.787 296 Q N -0.028 119.819 119.800 0.077 0.000 2.084 296 Q HA -0.260 4.080 4.340 0.001 0.000 0.202 296 Q C 2.337 178.487 176.000 0.250 0.000 0.978 296 Q CA 1.482 57.442 55.803 0.262 0.000 0.844 296 Q CB -0.316 28.577 28.738 0.258 0.000 0.898 296 Q HN -0.125 nan 8.270 nan 0.000 0.426 297 R N 0.741 121.339 120.500 0.164 0.000 2.080 297 R HA -0.177 4.164 4.340 0.001 0.000 0.236 297 R C 2.202 178.657 176.300 0.258 0.000 1.137 297 R CA 1.837 58.050 56.100 0.189 0.000 0.943 297 R CB -1.162 29.263 30.300 0.209 0.000 0.846 297 R HN 0.442 nan 8.270 nan 0.000 0.431 298 L N -0.171 121.231 121.223 0.297 0.000 2.017 298 L HA -0.078 4.263 4.340 0.001 0.000 0.208 298 L C 2.119 179.179 176.870 0.316 0.000 1.073 298 L CA 1.697 56.733 54.840 0.326 0.000 0.745 298 L CB -0.529 41.728 42.059 0.331 0.000 0.894 298 L HN 0.103 nan 8.230 nan 0.000 0.432 299 V N -0.318 119.758 119.914 0.270 0.000 2.453 299 V HA -0.189 3.932 4.120 0.001 0.000 0.247 299 V C 2.713 179.029 176.094 0.369 0.000 1.048 299 V CA 1.472 63.945 62.300 0.288 0.000 1.049 299 V CB -0.717 31.212 31.823 0.177 0.000 0.672 299 V HN 0.727 nan 8.190 nan 0.000 0.457 300 S N -0.238 115.672 115.700 0.351 0.000 2.382 300 S HA -0.300 4.171 4.470 0.001 0.000 0.228 300 S C 2.007 176.671 174.600 0.107 0.000 1.027 300 S CA 1.813 60.087 58.200 0.123 0.000 0.991 300 S CB -0.817 62.341 63.200 -0.070 0.000 0.823 300 S HN 0.627 nan 8.310 nan 0.000 0.469 301 Y N 1.821 122.164 120.300 0.073 0.000 2.181 301 Y HA -0.064 4.487 4.550 0.002 0.000 0.288 301 Y C 2.062 177.985 175.900 0.039 0.000 1.146 301 Y CA 1.366 59.494 58.100 0.047 0.000 1.164 301 Y CB -0.752 37.753 38.460 0.075 0.000 0.982 301 Y HN 0.294 nan 8.280 nan 0.000 0.515 302 F N 0.333 120.290 119.950 0.011 0.000 2.095 302 F HA -0.260 4.267 4.527 0.001 0.000 0.298 302 F C 2.021 177.674 175.800 -0.245 0.000 1.104 302 F CA 2.035 59.980 58.000 -0.091 0.000 1.232 302 F CB -0.705 38.295 39.000 0.001 0.000 0.987 302 F HN 0.056 nan 8.300 nan 0.000 0.475 303 I N 0.547 120.905 120.570 -0.353 0.000 2.179 303 I HA -0.331 3.840 4.170 0.001 0.000 0.242 303 I C 2.604 178.434 176.117 -0.478 0.000 1.088 303 I CA 1.819 62.707 61.300 -0.686 0.000 1.357 303 I CB -0.643 37.065 38.000 -0.485 0.000 1.051 303 I HN 0.168 nan 8.210 nan 0.000 0.409 304 K N 1.101 121.309 120.400 -0.320 0.000 2.063 304 K HA -0.231 4.089 4.320 0.001 0.000 0.208 304 K C 2.183 178.597 176.600 -0.309 0.000 1.048 304 K CA 1.443 57.575 56.287 -0.259 0.000 0.928 304 K CB 0.082 32.451 32.500 -0.219 0.000 0.713 304 K HN 0.092 nan 8.250 nan 0.000 0.442 305 K N 0.894 121.028 120.400 -0.444 0.000 2.057 305 K HA -0.103 4.218 4.320 0.001 0.000 0.207 305 K C 2.039 178.454 176.600 -0.309 0.000 1.049 305 K CA 1.065 57.116 56.287 -0.394 0.000 0.931 305 K CB -0.147 32.082 32.500 -0.452 0.000 0.714 305 K HN 0.136 nan 8.250 nan 0.000 0.440 306 K N 0.808 120.959 120.400 -0.415 0.000 2.147 306 K HA -0.012 4.308 4.320 0.001 0.000 0.205 306 K C 2.111 178.667 176.600 -0.072 0.000 1.049 306 K CA 0.784 56.919 56.287 -0.254 0.000 0.936 306 K CB 0.011 32.338 32.500 -0.287 0.000 0.722 306 K HN 0.172 nan 8.250 nan 0.000 0.446 307 L N 0.407 121.580 121.223 -0.083 0.000 2.513 307 L HA -0.028 4.313 4.340 0.001 0.000 0.222 307 L C 2.364 179.213 176.870 -0.035 0.000 1.096 307 L CA 0.347 55.186 54.840 -0.002 0.000 0.857 307 L CB -0.121 41.958 42.059 0.033 0.000 1.026 307 L HN 0.128 nan 8.230 nan 0.000 0.469 308 S N -0.394 115.259 115.700 -0.079 0.000 2.371 308 S HA -0.051 4.419 4.470 0.001 0.000 0.224 308 S C 0.676 175.244 174.600 -0.053 0.000 1.029 308 S CA 0.277 58.437 58.200 -0.068 0.000 0.978 308 S CB 0.194 63.338 63.200 -0.094 0.000 0.833 308 S HN 0.379 nan 8.310 nan 0.000 0.466 309 K N 0.000 120.360 120.400 -0.067 0.000 2.780 309 K HA 0.000 4.321 4.320 0.001 0.000 0.191 309 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 309 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543