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 1zh8_1_B DATA FIRST_RESID 5 DATA SEQUENCE RKIRLGIVGC GIAARELHLP ALKNLSHLFE ITAVTSRTRS HAEEFAKXVG DATA SEQUENCE NPAVFDSYEE LLESGLVDAV DLTLPVELNL PFIEKALRKG VHVICEKPIS DATA SEQUENCE TDVETGKKVV ELSEKSEKTV YIAENFRHVP AFWKAKELVE SGAIGDPVFX DATA SEQUENCE NWQIWVGXDE NNKYVHTDWR KKPKHVGGFL SDGGVHHAAA XRLILGEIEW DATA SEQUENCE ISAVAKDLSP LLGGXDFLSS IFEFENGTVG NYTISYSLKG NERFEITGTK DATA SEQUENCE GKISISWDKI VLNEEEXKVP QENSYQKEFE DFYQVVAEGK PNDLGSPVQA DATA SEQUENCE LKDLAFIEAC VRSAGNKVFV SSLL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.341 176.300 0.069 0.000 0.893 5 R CA 0.000 56.127 56.100 0.044 0.000 0.921 5 R CB 0.000 30.317 30.300 0.028 0.000 0.687 6 K N 0.586 121.009 120.400 0.040 0.000 2.203 6 K HA 0.695 5.015 4.320 -0.000 0.000 0.251 6 K C -0.314 176.299 176.600 0.022 0.000 0.944 6 K CA -0.787 55.512 56.287 0.019 0.000 0.829 6 K CB 2.274 34.764 32.500 -0.016 0.000 1.125 6 K HN 0.505 nan 8.250 nan 0.000 0.430 7 I N 2.985 123.538 120.570 -0.028 0.000 2.436 7 I HA 0.083 4.253 4.170 -0.000 0.000 0.289 7 I C 0.198 176.418 176.117 0.171 0.000 1.083 7 I CA -0.147 61.173 61.300 0.033 0.000 1.372 7 I CB 0.414 38.411 38.000 -0.004 0.000 1.408 7 I HN 0.310 nan 8.210 nan 0.000 0.516 8 R N 5.750 126.353 120.500 0.171 0.000 2.296 8 R HA 0.382 4.722 4.340 -0.000 0.000 0.323 8 R C -0.871 175.585 176.300 0.261 0.000 1.067 8 R CA -0.366 55.849 56.100 0.193 0.000 0.946 8 R CB 0.489 30.874 30.300 0.142 0.000 0.991 8 R HN 0.407 nan 8.270 nan 0.000 0.448 9 L N 2.253 123.652 121.223 0.294 0.000 2.356 9 L HA 0.572 4.911 4.340 -0.000 0.000 0.277 9 L C -0.248 176.772 176.870 0.250 0.000 0.996 9 L CA -0.131 54.899 54.840 0.317 0.000 0.822 9 L CB 2.035 44.324 42.059 0.383 0.000 1.256 9 L HN 0.634 nan 8.230 nan 0.000 0.413 10 G N 5.812 114.757 108.800 0.242 0.000 2.356 10 G HA2 0.533 4.493 3.960 -0.000 0.000 0.322 10 G HA3 0.533 4.493 3.960 -0.000 0.000 0.322 10 G C -0.680 174.348 174.900 0.214 0.000 1.125 10 G CA -0.539 44.701 45.100 0.233 0.000 0.885 10 G HN 0.445 nan 8.290 nan 0.000 0.467 11 I N 2.213 122.901 120.570 0.197 0.000 2.342 11 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 11 I C -0.170 175.987 176.117 0.066 0.000 1.010 11 I CA -0.744 60.622 61.300 0.110 0.000 1.308 11 I CB 1.129 39.171 38.000 0.070 0.000 1.400 11 I HN 0.008 nan 8.210 nan 0.000 0.488 12 V N 4.230 124.153 119.914 0.016 0.000 2.407 12 V HA 0.760 4.880 4.120 -0.000 0.000 0.291 12 V C 0.345 176.362 176.094 -0.127 0.000 1.018 12 V CA -0.642 61.657 62.300 -0.000 0.000 0.842 12 V CB 1.215 33.055 31.823 0.028 0.000 0.996 12 V HN 1.075 nan 8.190 nan 0.000 0.426 13 G N 3.547 112.266 108.800 -0.135 0.000 2.929 13 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.335 13 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.335 13 G C -0.300 174.447 174.900 -0.256 0.000 1.054 13 G CA -0.410 44.579 45.100 -0.184 0.000 1.067 13 G HN 0.898 nan 8.290 nan 0.000 0.472 14 C N 3.221 122.380 119.300 -0.235 0.000 2.694 14 C HA 0.685 5.145 4.460 -0.000 0.000 0.517 14 C C 1.674 176.557 174.990 -0.178 0.000 1.184 14 C CA -0.012 58.782 59.018 -0.374 0.000 1.476 14 C CB -1.005 26.536 27.740 -0.333 0.000 1.743 14 C HN 1.087 nan 8.230 nan 0.000 0.612 15 G N 0.343 109.055 108.800 -0.146 0.000 2.857 15 G HA2 0.532 4.492 3.960 -0.000 0.000 0.217 15 G HA3 0.532 4.492 3.960 -0.000 0.000 0.217 15 G C 0.861 175.739 174.900 -0.037 0.000 1.357 15 G CA -0.542 44.525 45.100 -0.056 0.000 1.033 15 G HN 0.313 nan 8.290 nan 0.000 0.571 16 I N 0.864 121.451 120.570 0.029 0.000 2.091 16 I HA -0.278 3.892 4.170 -0.000 0.000 0.239 16 I C 3.244 179.394 176.117 0.055 0.000 1.061 16 I CA 1.949 63.280 61.300 0.052 0.000 1.317 16 I CB -0.307 37.759 38.000 0.110 0.000 1.031 16 I HN 0.439 nan 8.210 nan 0.000 0.401 17 A N 0.455 123.312 122.820 0.061 0.000 1.940 17 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 17 A C 2.485 179.974 177.584 -0.158 0.000 1.176 17 A CA 2.122 54.138 52.037 -0.034 0.000 0.631 17 A CB -0.912 18.029 19.000 -0.099 0.000 0.814 17 A HN 0.497 nan 8.150 nan 0.000 0.446 18 A N -0.383 122.327 122.820 -0.184 0.000 1.872 18 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 18 A C 2.282 179.972 177.584 0.178 0.000 1.187 18 A CA 1.388 53.329 52.037 -0.160 0.000 0.614 18 A CB -0.378 18.366 19.000 -0.427 0.000 0.826 18 A HN 0.555 nan 8.150 nan 0.000 0.442 19 R N -0.438 120.181 120.500 0.198 0.000 2.062 19 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 19 R C 1.924 178.307 176.300 0.139 0.000 1.125 19 R CA 1.465 57.751 56.100 0.309 0.000 0.966 19 R CB -0.229 30.192 30.300 0.202 0.000 0.861 19 R HN 0.614 nan 8.270 nan 0.000 0.433 20 E N -0.035 120.208 120.200 0.070 0.000 2.276 20 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 20 E C 1.815 178.406 176.600 -0.014 0.000 0.983 20 E CA 0.546 56.962 56.400 0.026 0.000 0.861 20 E CB 0.442 30.151 29.700 0.016 0.000 0.817 20 E HN 0.269 nan 8.360 nan 0.000 0.485 21 L N -0.770 120.427 121.223 -0.044 0.000 2.519 21 L HA 0.135 4.475 4.340 -0.000 0.000 0.194 21 L C 2.291 179.092 176.870 -0.114 0.000 1.072 21 L CA 0.201 54.893 54.840 -0.248 0.000 0.845 21 L CB -0.227 41.564 42.059 -0.447 0.000 1.138 21 L HN 0.111 nan 8.230 nan 0.000 0.487 22 H N -0.237 118.759 119.070 -0.123 0.000 2.343 22 H HA -0.102 4.454 4.556 -0.000 0.000 0.303 22 H C 2.091 177.356 175.328 -0.106 0.000 1.068 22 H CA 1.202 57.228 56.048 -0.037 0.000 1.359 22 H CB 0.505 30.303 29.762 0.061 0.000 1.402 22 H HN 0.078 nan 8.280 nan 0.000 0.515 23 L N 1.633 122.927 121.223 0.120 0.000 2.017 23 L HA -0.055 4.284 4.340 -0.000 0.000 0.208 23 L C -0.951 175.886 176.870 -0.055 0.000 1.073 23 L CA 1.562 56.415 54.840 0.023 0.000 0.745 23 L CB -1.062 41.009 42.059 0.020 0.000 0.894 23 L HN 0.065 nan 8.230 nan 0.000 0.432 24 P HA -0.190 nan 4.420 nan 0.000 0.216 24 P C 1.540 178.819 177.300 -0.035 0.000 1.153 24 P CA 2.115 65.200 63.100 -0.025 0.000 0.858 24 P CB -0.212 31.489 31.700 0.001 0.000 0.789 25 A N -0.617 122.171 122.820 -0.053 0.000 1.877 25 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 25 A C 2.221 179.699 177.584 -0.176 0.000 1.186 25 A CA 1.507 53.506 52.037 -0.065 0.000 0.620 25 A CB -1.669 17.320 19.000 -0.019 0.000 0.822 25 A HN 0.110 nan 8.150 nan 0.000 0.443 26 L N -0.750 120.273 121.223 -0.333 0.000 2.083 26 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 26 L C 2.529 179.323 176.870 -0.126 0.000 1.083 26 L CA 1.592 56.229 54.840 -0.337 0.000 0.752 26 L CB -0.427 41.379 42.059 -0.422 0.000 0.899 26 L HN 0.357 nan 8.230 nan 0.000 0.433 27 K N -0.148 120.198 120.400 -0.089 0.000 2.211 27 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 27 K C 1.573 178.173 176.600 0.000 0.000 1.050 27 K CA 0.951 57.214 56.287 -0.039 0.000 0.945 27 K CB -0.090 32.385 32.500 -0.042 0.000 0.732 27 K HN 0.282 nan 8.250 nan 0.000 0.451 28 N N 0.450 119.153 118.700 0.006 0.000 2.463 28 N HA -0.004 4.736 4.740 -0.000 0.000 0.181 28 N C 0.477 176.044 175.510 0.094 0.000 1.078 28 N CA 0.659 53.741 53.050 0.053 0.000 0.902 28 N CB 0.346 38.865 38.487 0.053 0.000 0.970 28 N HN 0.120 nan 8.380 nan 0.000 0.451 29 L N 0.639 121.872 121.223 0.016 0.000 3.141 29 L HA 0.215 4.555 4.340 -0.000 0.000 0.263 29 L C 1.141 177.936 176.870 -0.125 0.000 1.312 29 L CA -0.121 54.661 54.840 -0.097 0.000 1.012 29 L CB 0.224 42.284 42.059 0.002 0.000 1.408 29 L HN -0.006 nan 8.230 nan 0.000 0.559 30 S N -2.141 113.563 115.700 0.005 0.000 2.515 30 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 30 S C 1.576 176.181 174.600 0.007 0.000 0.987 30 S CA 1.003 59.220 58.200 0.030 0.000 0.936 30 S CB -0.585 62.650 63.200 0.058 0.000 0.766 30 S HN 0.746 nan 8.310 nan 0.000 0.528 31 H N 0.227 119.271 119.070 -0.043 0.000 2.548 31 H HA 0.428 4.984 4.556 -0.000 0.000 0.268 31 H C 1.411 176.625 175.328 -0.190 0.000 0.975 31 H CA 0.483 56.476 56.048 -0.092 0.000 1.195 31 H CB -0.225 29.481 29.762 -0.093 0.000 1.397 31 H HN 0.386 nan 8.280 nan 0.000 0.572 32 L N -1.327 119.538 121.223 -0.597 0.000 2.749 32 L HA 0.340 4.680 4.340 -0.000 0.000 0.242 32 L C -0.691 175.708 176.870 -0.784 0.000 1.103 32 L CA -0.215 54.148 54.840 -0.794 0.000 0.906 32 L CB 0.597 41.991 42.059 -1.109 0.000 1.228 32 L HN 0.058 nan 8.230 nan 0.000 0.517 33 F N 0.098 119.977 119.950 -0.119 0.000 2.556 33 F HA 0.447 4.974 4.527 -0.000 0.000 0.314 33 F C -0.078 175.718 175.800 -0.007 0.000 1.106 33 F CA -0.758 57.236 58.000 -0.010 0.000 0.911 33 F CB 2.017 41.002 39.000 -0.024 0.000 1.190 33 F HN -0.216 nan 8.300 nan 0.000 0.448 34 E N 3.748 124.074 120.200 0.210 0.000 2.176 34 E HA 0.519 4.869 4.350 -0.000 0.000 0.267 34 E C -1.265 175.440 176.600 0.175 0.000 0.893 34 E CA -0.575 55.912 56.400 0.145 0.000 0.761 34 E CB 1.393 31.153 29.700 0.100 0.000 1.133 34 E HN 0.599 nan 8.360 nan 0.000 0.409 35 I N 4.593 125.243 120.570 0.134 0.000 2.312 35 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 35 I C 1.165 177.360 176.117 0.130 0.000 1.031 35 I CA 0.048 61.435 61.300 0.144 0.000 1.293 35 I CB 1.247 39.321 38.000 0.124 0.000 1.403 35 I HN 0.677 nan 8.210 nan 0.000 0.484 36 T N 1.716 116.364 114.554 0.156 0.000 2.999 36 T HA 0.420 4.770 4.350 -0.000 0.000 0.247 36 T C 0.524 175.327 174.700 0.171 0.000 1.012 36 T CA -0.105 62.081 62.100 0.143 0.000 1.048 36 T CB 0.534 69.490 68.868 0.148 0.000 1.020 36 T HN 0.530 nan 8.240 nan 0.000 0.478 37 A N 0.644 123.599 122.820 0.226 0.000 2.435 37 A HA 0.858 5.178 4.320 -0.000 0.000 0.304 37 A C -1.327 176.427 177.584 0.284 0.000 1.064 37 A CA -0.784 51.438 52.037 0.308 0.000 0.727 37 A CB 2.309 21.581 19.000 0.452 0.000 1.284 37 A HN 0.565 nan 8.150 nan 0.000 0.415 38 V N 0.554 120.639 119.914 0.284 0.000 2.932 38 V HA 0.887 5.007 4.120 -0.000 0.000 0.307 38 V C -0.880 175.360 176.094 0.243 0.000 1.147 38 V CA 0.358 62.803 62.300 0.242 0.000 0.951 38 V CB 2.302 34.277 31.823 0.253 0.000 1.031 38 V HN 1.440 nan 8.190 nan 0.000 0.426 39 T N 3.770 118.438 114.554 0.190 0.000 3.012 39 T HA 0.681 5.031 4.350 -0.000 0.000 0.330 39 T C -1.383 173.379 174.700 0.104 0.000 1.321 39 T CA 0.109 62.321 62.100 0.186 0.000 1.067 39 T CB 1.716 70.747 68.868 0.271 0.000 1.235 39 T HN 1.087 nan 8.240 nan 0.000 0.479 40 S N 1.108 116.862 115.700 0.091 0.000 2.671 40 S HA 0.505 4.975 4.470 -0.000 0.000 0.277 40 S C 0.850 175.484 174.600 0.056 0.000 1.165 40 S CA -0.679 57.551 58.200 0.050 0.000 0.822 40 S CB 1.895 65.121 63.200 0.044 0.000 1.150 40 S HN 0.790 nan 8.310 nan 0.000 0.479 41 R N 0.463 120.985 120.500 0.036 0.000 2.081 41 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 41 R C -0.084 176.216 176.300 0.001 0.000 1.131 41 R CA 1.537 57.654 56.100 0.029 0.000 0.960 41 R CB -0.576 29.736 30.300 0.020 0.000 0.856 41 R HN 0.603 nan 8.270 nan 0.000 0.436 42 T N 1.072 115.604 114.554 -0.037 0.000 2.733 42 T HA 0.175 4.524 4.350 -0.000 0.000 0.294 42 T C 0.527 175.176 174.700 -0.085 0.000 0.956 42 T CA -0.524 61.491 62.100 -0.141 0.000 0.987 42 T CB 1.781 70.380 68.868 -0.448 0.000 0.920 42 T HN 0.247 nan 8.240 nan 0.000 0.470 43 R N 2.734 123.207 120.500 -0.045 0.000 2.105 43 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 43 R C 2.407 178.712 176.300 0.007 0.000 1.135 43 R CA 2.110 58.211 56.100 0.001 0.000 0.967 43 R CB -0.281 30.024 30.300 0.008 0.000 0.861 43 R HN 0.691 nan 8.270 nan 0.000 0.442 44 S N -0.907 114.771 115.700 -0.037 0.000 2.402 44 S HA -0.165 4.304 4.470 -0.000 0.000 0.229 44 S C 1.634 176.306 174.600 0.121 0.000 1.021 44 S CA 1.244 59.452 58.200 0.012 0.000 0.974 44 S CB -0.582 62.610 63.200 -0.013 0.000 0.800 44 S HN 0.600 nan 8.310 nan 0.000 0.484 45 H N 1.163 120.261 119.070 0.047 0.000 2.423 45 H HA 0.211 4.767 4.556 -0.000 0.000 0.297 45 H C 2.544 177.925 175.328 0.088 0.000 1.075 45 H CA 0.666 56.749 56.048 0.059 0.000 1.342 45 H CB -0.134 29.651 29.762 0.038 0.000 1.395 45 H HN 0.607 nan 8.280 nan 0.000 0.530 46 A N 1.172 124.105 122.820 0.189 0.000 1.929 46 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 46 A C 2.048 179.739 177.584 0.179 0.000 1.176 46 A CA 1.335 53.471 52.037 0.165 0.000 0.628 46 A CB -0.157 18.910 19.000 0.112 0.000 0.816 46 A HN 0.394 nan 8.150 nan 0.000 0.444 47 E N -0.208 120.067 120.200 0.126 0.000 2.106 47 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 47 E C 1.956 178.616 176.600 0.099 0.000 0.984 47 E CA 1.275 57.729 56.400 0.091 0.000 0.806 47 E CB -0.118 29.615 29.700 0.055 0.000 0.750 47 E HN 0.734 nan 8.360 nan 0.000 0.458 48 E N 0.137 120.414 120.200 0.129 0.000 2.077 48 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 48 E C 1.756 178.426 176.600 0.117 0.000 0.989 48 E CA 0.880 57.346 56.400 0.111 0.000 0.800 48 E CB -0.153 29.622 29.700 0.126 0.000 0.746 48 E HN 0.182 nan 8.360 nan 0.000 0.452 49 F N 1.338 121.308 119.950 0.033 0.000 2.171 49 F HA -0.174 4.352 4.527 -0.000 0.000 0.300 49 F C 2.163 177.974 175.800 0.018 0.000 1.090 49 F CA 1.289 59.302 58.000 0.022 0.000 1.293 49 F CB -0.262 38.757 39.000 0.031 0.000 1.013 49 F HN -0.035 nan 8.300 nan 0.000 0.486 50 A N 0.090 122.983 122.820 0.122 0.000 1.883 50 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 50 A C 1.747 179.296 177.584 -0.059 0.000 1.186 50 A CA 1.418 53.472 52.037 0.028 0.000 0.624 50 A CB -0.920 18.116 19.000 0.060 0.000 0.822 50 A HN 0.196 nan 8.150 nan 0.000 0.444 54 G N 0.782 109.530 108.800 -0.086 0.000 1.745 54 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.063 54 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.063 54 G C -0.404 174.477 174.900 -0.033 0.000 1.838 54 G CA 0.524 45.595 45.100 -0.048 0.000 1.210 54 G HN 0.556 nan 8.290 nan 0.000 0.375 55 N N 2.052 120.741 118.700 -0.019 0.000 2.620 55 N HA 0.393 5.133 4.740 -0.000 0.000 0.277 55 N C -2.647 172.861 175.510 -0.005 0.000 1.726 55 N CA -0.495 52.547 53.050 -0.013 0.000 0.840 55 N CB 1.277 39.757 38.487 -0.011 0.000 1.379 55 N HN 0.480 nan 8.380 nan 0.000 0.506 56 P HA 0.360 nan 4.420 nan 0.000 0.274 56 P C -0.588 176.697 177.300 -0.026 0.000 1.246 56 P CA -0.494 62.620 63.100 0.024 0.000 0.795 56 P CB 0.824 32.567 31.700 0.072 0.000 1.006 57 A N 1.299 124.083 122.820 -0.061 0.000 2.409 57 A HA 0.382 4.702 4.320 -0.000 0.000 0.267 57 A C 0.062 177.409 177.584 -0.394 0.000 1.127 57 A CA -0.445 51.432 52.037 -0.266 0.000 0.795 57 A CB -0.182 18.610 19.000 -0.346 0.000 1.061 57 A HN 0.342 nan 8.150 nan 0.000 0.502 58 V N 3.411 123.079 119.914 -0.409 0.000 2.407 58 V HA 0.431 4.550 4.120 -0.000 0.000 0.278 58 V C -0.677 175.162 176.094 -0.424 0.000 1.037 58 V CA -0.069 62.070 62.300 -0.268 0.000 0.900 58 V CB 0.369 32.135 31.823 -0.095 0.000 0.983 58 V HN 0.662 nan 8.190 nan 0.000 0.459 59 F N 1.813 121.801 119.950 0.064 0.000 2.508 59 F HA 0.451 4.977 4.527 -0.000 0.000 0.325 59 F C 1.238 177.071 175.800 0.054 0.000 1.090 59 F CA -0.916 57.115 58.000 0.053 0.000 0.945 59 F CB 1.597 40.630 39.000 0.055 0.000 1.156 59 F HN 0.428 nan 8.300 nan 0.000 0.463 60 D N 0.371 120.916 120.400 0.242 0.000 2.312 60 D HA -0.044 4.595 4.640 -0.000 0.000 0.211 60 D C 0.334 176.719 176.300 0.142 0.000 0.964 60 D CA 0.970 55.059 54.000 0.147 0.000 0.877 60 D CB 0.342 41.205 40.800 0.104 0.000 0.924 60 D HN 0.403 nan 8.370 nan 0.000 0.515 61 S N -1.478 114.321 115.700 0.165 0.000 2.541 61 S HA 0.139 4.609 4.470 -0.000 0.000 0.271 61 S C 0.507 175.184 174.600 0.128 0.000 1.133 61 S CA -0.851 57.425 58.200 0.128 0.000 0.876 61 S CB 1.352 64.590 63.200 0.064 0.000 1.105 61 S HN -0.032 nan 8.310 nan 0.000 0.470 62 Y N 2.476 122.761 120.300 -0.024 0.000 2.069 62 Y HA -0.184 4.366 4.550 -0.000 0.000 0.278 62 Y C 1.915 177.698 175.900 -0.196 0.000 1.175 62 Y CA 2.701 60.734 58.100 -0.112 0.000 1.134 62 Y CB -0.691 37.599 38.460 -0.283 0.000 0.965 62 Y HN 0.894 nan 8.280 nan 0.000 0.498 63 E N 0.059 120.104 120.200 -0.258 0.000 2.118 63 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 63 E C 2.247 178.647 176.600 -0.334 0.000 0.992 63 E CA 1.591 57.774 56.400 -0.361 0.000 0.804 63 E CB -0.285 29.287 29.700 -0.214 0.000 0.741 63 E HN 0.679 nan 8.360 nan 0.000 0.458 64 E N 0.116 120.154 120.200 -0.270 0.000 2.107 64 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 64 E C 2.033 178.239 176.600 -0.656 0.000 0.982 64 E CA 0.456 56.658 56.400 -0.330 0.000 0.809 64 E CB -0.019 29.575 29.700 -0.177 0.000 0.756 64 E HN 0.280 nan 8.360 nan 0.000 0.459 65 L N 0.669 121.446 121.223 -0.743 0.000 2.083 65 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 65 L C 2.177 178.731 176.870 -0.528 0.000 1.083 65 L CA 1.040 55.323 54.840 -0.929 0.000 0.752 65 L CB -0.096 41.767 42.059 -0.325 0.000 0.899 65 L HN 0.203 nan 8.230 nan 0.000 0.433 66 L N -0.509 120.435 121.223 -0.466 0.000 2.141 66 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 66 L C 2.125 178.824 176.870 -0.284 0.000 1.094 66 L CA 1.205 55.817 54.840 -0.379 0.000 0.763 66 L CB -0.442 41.306 42.059 -0.518 0.000 0.908 66 L HN 0.346 nan 8.230 nan 0.000 0.437 67 E N -0.551 119.471 120.200 -0.296 0.000 2.489 67 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 67 E C 1.890 178.382 176.600 -0.180 0.000 1.057 67 E CA 0.548 56.825 56.400 -0.206 0.000 0.866 67 E CB 0.285 29.878 29.700 -0.177 0.000 0.916 67 E HN 0.420 nan 8.360 nan 0.000 0.500 68 S N -0.798 114.756 115.700 -0.243 0.000 2.527 68 S HA 0.055 4.525 4.470 -0.000 0.000 0.222 68 S C 1.673 176.248 174.600 -0.042 0.000 0.985 68 S CA 0.561 58.664 58.200 -0.161 0.000 0.921 68 S CB 0.164 63.191 63.200 -0.288 0.000 0.772 68 S HN 0.286 nan 8.310 nan 0.000 0.529 69 G N 1.049 109.817 108.800 -0.052 0.000 2.153 69 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 69 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 69 G C 0.440 175.358 174.900 0.031 0.000 0.994 69 G CA 0.635 45.729 45.100 -0.009 0.000 0.698 69 G HN 0.565 nan 8.290 nan 0.000 0.521 70 L N -0.490 120.765 121.223 0.053 0.000 2.616 70 L HA 0.331 4.671 4.340 -0.000 0.000 0.229 70 L C 1.124 178.061 176.870 0.112 0.000 1.110 70 L CA 0.676 55.579 54.840 0.105 0.000 0.884 70 L CB 0.473 42.642 42.059 0.184 0.000 1.115 70 L HN 0.387 nan 8.230 nan 0.000 0.481 71 V N -5.373 114.596 119.914 0.091 0.000 2.735 71 V HA 0.438 4.558 4.120 -0.000 0.000 0.310 71 V C 0.002 176.164 176.094 0.113 0.000 1.061 71 V CA -0.774 61.599 62.300 0.122 0.000 0.913 71 V CB 2.256 34.164 31.823 0.141 0.000 1.005 71 V HN -0.053 nan 8.190 nan 0.000 0.428 72 D N 2.339 122.833 120.400 0.156 0.000 2.271 72 D HA 0.382 5.022 4.640 -0.000 0.000 0.206 72 D C 0.705 177.161 176.300 0.260 0.000 0.967 72 D CA 1.705 55.813 54.000 0.179 0.000 0.867 72 D CB 1.251 42.160 40.800 0.183 0.000 0.960 72 D HN 0.966 nan 8.370 nan 0.000 0.509 73 A N 0.314 123.313 122.820 0.299 0.000 2.587 73 A HA 0.573 4.893 4.320 -0.000 0.000 0.293 73 A C -0.914 176.861 177.584 0.318 0.000 1.087 73 A CA -0.686 51.580 52.037 0.382 0.000 0.692 73 A CB 1.722 21.073 19.000 0.584 0.000 1.291 73 A HN -0.053 nan 8.150 nan 0.000 0.407 74 V N -1.265 118.828 119.914 0.299 0.000 2.864 74 V HA 0.835 4.954 4.120 -0.000 0.000 0.314 74 V C -1.088 175.120 176.094 0.189 0.000 1.073 74 V CA -0.690 61.763 62.300 0.256 0.000 0.956 74 V CB 1.903 33.907 31.823 0.303 0.000 1.023 74 V HN 0.869 nan 8.190 nan 0.000 0.435 75 D N 2.799 123.294 120.400 0.159 0.000 2.414 75 D HA 0.483 5.123 4.640 -0.000 0.000 0.232 75 D C -0.688 175.644 176.300 0.054 0.000 1.070 75 D CA -0.266 53.798 54.000 0.107 0.000 0.839 75 D CB 1.171 42.086 40.800 0.192 0.000 1.079 75 D HN 0.715 nan 8.370 nan 0.000 0.521 76 L N 3.805 125.028 121.223 -0.000 0.000 2.257 76 L HA 0.405 4.744 4.340 -0.000 0.000 0.290 76 L C 0.274 177.052 176.870 -0.153 0.000 1.044 76 L CA -0.538 54.246 54.840 -0.093 0.000 0.810 76 L CB 1.340 43.334 42.059 -0.109 0.000 1.193 76 L HN 0.487 nan 8.230 nan 0.000 0.425 77 T N 1.646 116.067 114.554 -0.222 0.000 3.401 77 T HA 0.616 4.966 4.350 -0.000 0.000 0.341 77 T C -0.331 174.181 174.700 -0.314 0.000 1.674 77 T CA -0.478 61.456 62.100 -0.276 0.000 1.600 77 T CB 0.019 68.680 68.868 -0.345 0.000 0.974 77 T HN 0.265 nan 8.240 nan 0.000 0.672 78 L N 0.777 121.750 121.223 -0.418 0.000 2.309 78 L HA 0.657 4.997 4.340 -0.000 0.000 0.261 78 L C -2.441 173.890 176.870 -0.898 0.000 1.021 78 L CA -3.198 51.296 54.840 -0.577 0.000 0.823 78 L CB 1.712 43.372 42.059 -0.665 0.000 1.366 78 L HN 0.091 nan 8.230 nan 0.000 0.423 79 P HA -0.082 nan 4.420 nan 0.000 0.261 79 P C 0.711 177.341 177.300 -1.117 0.000 1.173 79 P CA 0.222 62.236 63.100 -1.809 0.000 0.760 79 P CB 0.684 31.732 31.700 -1.087 0.000 0.783 80 V N 4.353 123.607 119.914 -1.101 0.000 2.453 80 V HA -0.270 3.850 4.120 -0.000 0.000 0.252 80 V C 2.007 177.872 176.094 -0.381 0.000 1.068 80 V CA 2.400 64.339 62.300 -0.602 0.000 1.070 80 V CB -1.001 30.530 31.823 -0.487 0.000 0.664 80 V HN 0.735 nan 8.190 nan 0.000 0.461 81 E N -0.287 119.723 120.200 -0.316 0.000 2.267 81 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 81 E C 1.854 178.320 176.600 -0.223 0.000 0.998 81 E CA 1.784 58.068 56.400 -0.194 0.000 0.830 81 E CB -0.399 29.228 29.700 -0.122 0.000 0.751 81 E HN 0.658 nan 8.360 nan 0.000 0.491 82 L N 0.442 121.444 121.223 -0.368 0.000 2.529 82 L HA 0.069 4.409 4.340 -0.000 0.000 0.223 82 L C 1.621 178.270 176.870 -0.368 0.000 1.113 82 L CA -0.123 54.445 54.840 -0.452 0.000 0.861 82 L CB -0.289 41.241 42.059 -0.882 0.000 1.012 82 L HN 0.043 nan 8.230 nan 0.000 0.461 83 N N 1.013 119.535 118.700 -0.296 0.000 2.025 83 N HA -0.221 4.518 4.740 -0.000 0.000 0.194 83 N C 1.746 177.229 175.510 -0.045 0.000 1.044 83 N CA 1.339 54.280 53.050 -0.181 0.000 0.851 83 N CB -0.484 37.898 38.487 -0.174 0.000 1.036 83 N HN 0.146 nan 8.380 nan 0.000 0.422 84 L N 2.132 123.333 121.223 -0.037 0.000 1.956 84 L HA -0.089 4.250 4.340 -0.000 0.000 0.216 84 L C -0.997 175.917 176.870 0.074 0.000 1.073 84 L CA 2.115 56.963 54.840 0.013 0.000 0.762 84 L CB -1.700 40.358 42.059 -0.002 0.000 0.889 84 L HN 0.157 nan 8.230 nan 0.000 0.433 85 P HA -0.184 nan 4.420 nan 0.000 0.216 85 P C 1.690 179.154 177.300 0.273 0.000 1.150 85 P CA 1.691 64.896 63.100 0.175 0.000 0.837 85 P CB -0.276 31.550 31.700 0.209 0.000 0.786 86 F N -0.552 119.392 119.950 -0.009 0.000 2.206 86 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 86 F C 2.519 178.406 175.800 0.145 0.000 1.090 86 F CA 0.440 58.465 58.000 0.042 0.000 1.323 86 F CB -1.280 37.540 39.000 -0.300 0.000 1.028 86 F HN -0.217 nan 8.300 nan 0.000 0.492 87 I N -0.050 120.660 120.570 0.234 0.000 2.179 87 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 87 I C 2.501 178.693 176.117 0.125 0.000 1.088 87 I CA 1.724 63.120 61.300 0.160 0.000 1.357 87 I CB -0.401 37.658 38.000 0.097 0.000 1.051 87 I HN 0.134 nan 8.210 nan 0.000 0.409 88 E N 1.369 121.631 120.200 0.102 0.000 2.077 88 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 88 E C 2.134 178.756 176.600 0.038 0.000 0.989 88 E CA 1.471 57.906 56.400 0.059 0.000 0.800 88 E CB 0.070 29.798 29.700 0.047 0.000 0.746 88 E HN 0.337 nan 8.360 nan 0.000 0.452 89 K N 0.053 120.482 120.400 0.048 0.000 2.057 89 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 89 K C 2.131 178.690 176.600 -0.068 0.000 1.049 89 K CA 1.241 57.507 56.287 -0.034 0.000 0.931 89 K CB -0.156 32.292 32.500 -0.085 0.000 0.714 89 K HN 0.198 nan 8.250 nan 0.000 0.440 90 A N 1.165 123.997 122.820 0.020 0.000 1.873 90 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 90 A C 2.079 179.655 177.584 -0.013 0.000 1.186 90 A CA 1.134 53.171 52.037 0.001 0.000 0.616 90 A CB -0.620 18.463 19.000 0.140 0.000 0.823 90 A HN 0.158 nan 8.150 nan 0.000 0.442 91 L N -1.278 119.954 121.223 0.015 0.000 2.191 91 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 91 L C 2.656 179.508 176.870 -0.030 0.000 1.103 91 L CA 1.291 56.128 54.840 -0.005 0.000 0.769 91 L CB -0.356 41.714 42.059 0.019 0.000 0.908 91 L HN 0.376 nan 8.230 nan 0.000 0.438 92 R N -0.129 120.350 120.500 -0.035 0.000 2.299 92 R HA -0.033 4.307 4.340 -0.000 0.000 0.197 92 R C 1.492 177.752 176.300 -0.067 0.000 0.971 92 R CA 0.432 56.504 56.100 -0.046 0.000 1.030 92 R CB 0.302 30.576 30.300 -0.044 0.000 0.932 92 R HN 0.153 nan 8.270 nan 0.000 0.477 93 K N -1.286 119.065 120.400 -0.081 0.000 2.373 93 K HA 0.185 4.505 4.320 -0.000 0.000 0.200 93 K C 0.463 177.012 176.600 -0.085 0.000 1.054 93 K CA 0.741 56.972 56.287 -0.095 0.000 1.065 93 K CB 1.598 34.019 32.500 -0.133 0.000 0.886 93 K HN 0.251 nan 8.250 nan 0.000 0.546 94 G N 1.661 110.409 108.800 -0.086 0.000 2.203 94 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.231 94 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.231 94 G C -0.357 174.454 174.900 -0.148 0.000 1.058 94 G CA -0.091 44.944 45.100 -0.109 0.000 0.781 94 G HN 0.061 nan 8.290 nan 0.000 0.496 95 V N 2.260 122.099 119.914 -0.125 0.000 2.487 95 V HA 0.475 4.594 4.120 -0.000 0.000 0.298 95 V C 0.574 176.646 176.094 -0.038 0.000 1.028 95 V CA -1.318 60.937 62.300 -0.075 0.000 0.860 95 V CB 1.532 33.351 31.823 -0.007 0.000 0.991 95 V HN 0.403 nan 8.190 nan 0.000 0.427 96 H N 2.769 121.928 119.070 0.148 0.000 2.757 96 H HA 0.455 5.011 4.556 -0.000 0.000 0.370 96 H C -0.596 174.908 175.328 0.293 0.000 1.172 96 H CA 0.038 56.223 56.048 0.229 0.000 1.426 96 H CB 1.622 31.542 29.762 0.263 0.000 1.438 96 H HN 0.376 nan 8.280 nan 0.000 0.612 97 V N 3.875 124.057 119.914 0.446 0.000 2.525 97 V HA 0.226 4.346 4.120 -0.000 0.000 0.299 97 V C 0.122 176.315 176.094 0.166 0.000 1.034 97 V CA -0.656 61.812 62.300 0.279 0.000 0.863 97 V CB 2.071 34.015 31.823 0.201 0.000 0.999 97 V HN 0.563 nan 8.190 nan 0.000 0.423 98 I N 4.634 125.119 120.570 -0.143 0.000 2.354 98 I HA 0.678 4.848 4.170 -0.000 0.000 0.292 98 I C -0.566 175.465 176.117 -0.145 0.000 0.989 98 I CA -0.047 61.003 61.300 -0.418 0.000 1.188 98 I CB 0.869 38.137 38.000 -1.219 0.000 1.342 98 I HN 0.828 nan 8.210 nan 0.000 0.457 99 C N 7.370 126.633 119.300 -0.061 0.000 2.626 99 C HA 0.500 4.960 4.460 -0.000 0.000 0.310 99 C C -0.146 174.834 174.990 -0.017 0.000 1.191 99 C CA -0.584 58.414 59.018 -0.033 0.000 1.517 99 C CB 1.540 29.265 27.740 -0.024 0.000 2.102 99 C HN 0.746 nan 8.230 nan 0.000 0.479 100 E N 2.642 122.823 120.200 -0.032 0.000 2.383 100 E HA 0.213 4.563 4.350 -0.000 0.000 0.264 100 E C -0.184 176.380 176.600 -0.061 0.000 1.050 100 E CA 0.047 56.444 56.400 -0.004 0.000 0.896 100 E CB 1.065 30.748 29.700 -0.028 0.000 0.982 100 E HN 0.705 nan 8.360 nan 0.000 0.424 101 K N 1.811 122.187 120.400 -0.039 0.000 2.230 101 K HA 0.252 4.572 4.320 -0.000 0.000 0.253 101 K C -2.485 174.008 176.600 -0.179 0.000 1.008 101 K CA -1.312 54.903 56.287 -0.120 0.000 0.910 101 K CB -1.108 31.294 32.500 -0.164 0.000 0.994 101 K HN 0.079 nan 8.250 nan 0.000 0.495 102 P HA 0.091 nan 4.420 nan 0.000 0.272 102 P C 0.712 177.918 177.300 -0.157 0.000 1.240 102 P CA -0.481 62.502 63.100 -0.196 0.000 0.791 102 P CB 0.463 32.050 31.700 -0.187 0.000 0.978 103 I N -1.016 119.481 120.570 -0.122 0.000 2.208 103 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 103 I C 0.859 176.915 176.117 -0.101 0.000 1.097 103 I CA 2.003 63.246 61.300 -0.095 0.000 1.363 103 I CB 0.088 38.045 38.000 -0.070 0.000 1.051 103 I HN 0.358 nan 8.210 nan 0.000 0.413 104 S N -2.135 113.505 115.700 -0.101 0.000 2.800 104 S HA 0.189 4.659 4.470 -0.000 0.000 0.293 104 S C 0.730 175.281 174.600 -0.081 0.000 1.209 104 S CA 0.070 58.212 58.200 -0.097 0.000 0.884 104 S CB 1.053 64.214 63.200 -0.066 0.000 1.244 104 S HN 0.352 nan 8.310 nan 0.000 0.540 105 T N -0.433 114.090 114.554 -0.053 0.000 3.023 105 T HA 0.258 4.607 4.350 -0.000 0.000 0.266 105 T C 0.088 174.790 174.700 0.003 0.000 1.093 105 T CA 1.482 63.583 62.100 0.002 0.000 1.129 105 T CB -0.854 68.019 68.868 0.008 0.000 0.899 105 T HN 0.777 nan 8.240 nan 0.000 0.491 106 D N -1.689 118.699 120.400 -0.021 0.000 2.694 106 D HA 0.340 4.979 4.640 -0.000 0.000 0.260 106 D C 0.491 176.774 176.300 -0.027 0.000 1.250 106 D CA -0.797 53.189 54.000 -0.023 0.000 0.763 106 D CB 0.992 41.780 40.800 -0.020 0.000 1.311 106 D HN -0.189 nan 8.370 nan 0.000 0.420 107 V N 0.120 120.018 119.914 -0.026 0.000 2.295 107 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 107 V C 2.325 178.408 176.094 -0.018 0.000 1.049 107 V CA 2.277 64.563 62.300 -0.023 0.000 1.024 107 V CB -0.763 31.047 31.823 -0.021 0.000 0.648 107 V HN 0.782 nan 8.190 nan 0.000 0.447 108 E N 0.050 120.241 120.200 -0.015 0.000 2.097 108 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 108 E C 2.136 178.729 176.600 -0.013 0.000 1.000 108 E CA 2.102 58.494 56.400 -0.012 0.000 0.804 108 E CB -0.057 29.636 29.700 -0.011 0.000 0.740 108 E HN 0.683 nan 8.360 nan 0.000 0.454 109 T N -0.820 113.725 114.554 -0.016 0.000 2.937 109 T HA 0.019 4.369 4.350 -0.000 0.000 0.260 109 T C 1.719 176.407 174.700 -0.020 0.000 1.051 109 T CA 0.692 62.781 62.100 -0.017 0.000 1.141 109 T CB -0.277 68.577 68.868 -0.022 0.000 0.879 109 T HN 0.345 nan 8.240 nan 0.000 0.459 110 G N 2.075 110.860 108.800 -0.025 0.000 2.469 110 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.219 110 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.219 110 G C 1.580 176.469 174.900 -0.018 0.000 1.150 110 G CA 0.817 45.901 45.100 -0.028 0.000 0.763 110 G HN 0.421 nan 8.290 nan 0.000 0.561 111 K N 0.285 120.676 120.400 -0.014 0.000 2.152 111 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 111 K C 2.552 179.150 176.600 -0.004 0.000 1.048 111 K CA 1.215 57.498 56.287 -0.008 0.000 0.933 111 K CB -0.095 32.401 32.500 -0.006 0.000 0.721 111 K HN 0.248 nan 8.250 nan 0.000 0.447 112 K N 0.322 120.720 120.400 -0.004 0.000 2.097 112 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 112 K C 1.990 178.593 176.600 0.004 0.000 1.050 112 K CA 1.117 57.404 56.287 0.001 0.000 0.938 112 K CB -0.013 32.487 32.500 0.001 0.000 0.718 112 K HN -0.049 nan 8.250 nan 0.000 0.442 113 V N 0.977 120.891 119.914 0.000 0.000 2.295 113 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 113 V C 2.274 178.374 176.094 0.009 0.000 1.049 113 V CA 1.480 63.783 62.300 0.006 0.000 1.024 113 V CB -0.401 31.419 31.823 -0.005 0.000 0.648 113 V HN 0.068 nan 8.190 nan 0.000 0.447 114 V N 0.099 120.014 119.914 0.002 0.000 2.287 114 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 114 V C 2.557 178.657 176.094 0.010 0.000 1.053 114 V CA 2.379 64.682 62.300 0.004 0.000 1.027 114 V CB -0.631 31.191 31.823 -0.002 0.000 0.646 114 V HN 0.678 nan 8.190 nan 0.000 0.447 115 E N 0.054 120.259 120.200 0.008 0.000 2.085 115 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 115 E C 2.209 178.817 176.600 0.013 0.000 0.994 115 E CA 1.607 58.012 56.400 0.009 0.000 0.801 115 E CB -0.130 29.573 29.700 0.006 0.000 0.743 115 E HN 0.585 nan 8.360 nan 0.000 0.453 116 L N 0.354 121.587 121.223 0.016 0.000 2.093 116 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 116 L C 2.818 179.705 176.870 0.028 0.000 1.085 116 L CA 0.998 55.850 54.840 0.021 0.000 0.755 116 L CB -0.386 41.688 42.059 0.025 0.000 0.904 116 L HN 0.128 nan 8.230 nan 0.000 0.435 117 S N -0.100 115.620 115.700 0.033 0.000 2.356 117 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 117 S C 1.842 176.465 174.600 0.039 0.000 1.032 117 S CA 1.494 59.720 58.200 0.044 0.000 1.005 117 S CB -0.111 63.115 63.200 0.043 0.000 0.867 117 S HN 0.458 nan 8.310 nan 0.000 0.449 118 E N 0.249 120.466 120.200 0.027 0.000 2.208 118 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 118 E C 2.037 178.650 176.600 0.021 0.000 0.988 118 E CA 0.715 57.129 56.400 0.024 0.000 0.828 118 E CB -0.038 29.672 29.700 0.017 0.000 0.763 118 E HN 0.508 nan 8.360 nan 0.000 0.478 119 K N 0.694 121.105 120.400 0.019 0.000 2.305 119 K HA 0.044 4.363 4.320 -0.000 0.000 0.199 119 K C 1.231 177.839 176.600 0.013 0.000 1.047 119 K CA 0.019 56.314 56.287 0.014 0.000 0.976 119 K CB 0.349 32.855 32.500 0.010 0.000 0.765 119 K HN -0.119 nan 8.250 nan 0.000 0.474 120 S N -0.038 115.674 115.700 0.019 0.000 2.632 120 S HA 0.208 4.677 4.470 -0.000 0.000 0.271 120 S C 1.011 175.625 174.600 0.023 0.000 1.260 120 S CA 0.196 58.405 58.200 0.015 0.000 1.010 120 S CB 1.555 64.766 63.200 0.017 0.000 0.965 120 S HN 0.304 nan 8.310 nan 0.000 0.534 121 E N 2.176 122.384 120.200 0.014 0.000 2.385 121 E HA 0.152 4.502 4.350 -0.000 0.000 0.194 121 E C 0.525 177.158 176.600 0.055 0.000 1.013 121 E CA 0.507 56.924 56.400 0.027 0.000 0.866 121 E CB -0.220 29.488 29.700 0.014 0.000 0.832 121 E HN 0.550 nan 8.360 nan 0.000 0.500 122 K N 1.109 121.521 120.400 0.020 0.000 2.258 122 K HA 0.270 4.590 4.320 -0.000 0.000 0.264 122 K C -0.078 176.652 176.600 0.216 0.000 1.007 122 K CA -0.154 56.152 56.287 0.030 0.000 0.941 122 K CB 0.978 33.366 32.500 -0.188 0.000 0.966 122 K HN 0.230 nan 8.250 nan 0.000 0.480 123 T N 0.988 115.841 114.554 0.498 0.000 2.856 123 T HA 0.265 4.615 4.350 -0.000 0.000 0.292 123 T C 0.012 174.940 174.700 0.380 0.000 0.980 123 T CA -0.617 61.703 62.100 0.368 0.000 1.091 123 T CB 0.891 69.932 68.868 0.288 0.000 0.936 123 T HN 0.141 nan 8.240 nan 0.000 0.503 124 V N 3.876 123.959 119.914 0.282 0.000 2.378 124 V HA 0.342 4.462 4.120 -0.000 0.000 0.288 124 V C -1.142 175.114 176.094 0.270 0.000 1.016 124 V CA -0.903 61.548 62.300 0.252 0.000 0.840 124 V CB 0.866 32.776 31.823 0.145 0.000 0.994 124 V HN 0.825 nan 8.190 nan 0.000 0.431 125 Y N 5.956 126.347 120.300 0.153 0.000 2.328 125 Y HA 0.588 5.138 4.550 -0.000 0.000 0.333 125 Y C -0.216 175.674 175.900 -0.016 0.000 0.958 125 Y CA -1.246 56.915 58.100 0.101 0.000 1.167 125 Y CB 1.177 39.746 38.460 0.182 0.000 1.151 125 Y HN 0.463 nan 8.280 nan 0.000 0.470 126 I N 5.941 126.522 120.570 0.018 0.000 2.337 126 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 126 I C 0.485 176.660 176.117 0.098 0.000 1.046 126 I CA -0.525 60.794 61.300 0.031 0.000 1.324 126 I CB 0.538 38.518 38.000 -0.034 0.000 1.409 126 I HN 0.793 nan 8.210 nan 0.000 0.494 127 A N 5.766 128.682 122.820 0.160 0.000 2.915 127 A HA 0.218 4.537 4.320 -0.000 0.000 0.292 127 A C 0.483 178.188 177.584 0.201 0.000 1.632 127 A CA -0.274 51.885 52.037 0.205 0.000 1.337 127 A CB -0.619 18.397 19.000 0.027 0.000 1.111 127 A HN 0.630 nan 8.150 nan 0.000 0.569 128 E N 2.579 122.913 120.200 0.223 0.000 1.936 128 E HA 0.050 4.400 4.350 -0.000 0.000 0.267 128 E C 1.111 177.947 176.600 0.394 0.000 1.076 128 E CA -0.364 56.184 56.400 0.246 0.000 0.870 128 E CB -0.021 29.762 29.700 0.138 0.000 1.093 128 E HN 0.669 nan 8.360 nan 0.000 0.411 129 N N 4.093 123.023 118.700 0.384 0.000 2.309 129 N HA -0.189 4.551 4.740 -0.000 0.000 0.182 129 N C 1.035 176.806 175.510 0.436 0.000 1.018 129 N CA 0.643 53.867 53.050 0.289 0.000 0.876 129 N CB -0.331 38.064 38.487 -0.153 0.000 0.972 129 N HN 0.328 nan 8.380 nan 0.000 0.434 130 F N 1.639 121.741 119.950 0.255 0.000 2.250 130 F HA 0.020 4.547 4.527 -0.000 0.000 0.301 130 F C 2.358 178.370 175.800 0.353 0.000 1.077 130 F CA 0.642 58.846 58.000 0.340 0.000 1.348 130 F CB -0.373 38.818 39.000 0.318 0.000 1.040 130 F HN 0.015 nan 8.300 nan 0.000 0.509 131 R N -0.808 119.937 120.500 0.409 0.000 2.357 131 R HA -0.067 4.273 4.340 -0.000 0.000 0.202 131 R C 0.640 177.080 176.300 0.234 0.000 1.047 131 R CA 0.613 56.846 56.100 0.221 0.000 1.034 131 R CB -0.341 29.998 30.300 0.065 0.000 0.875 131 R HN 0.441 nan 8.270 nan 0.000 0.473 132 H N -1.379 117.944 119.070 0.422 0.000 3.078 132 H HA 0.157 4.713 4.556 -0.000 0.000 0.263 132 H C -0.267 175.207 175.328 0.244 0.000 1.177 132 H CA -0.132 56.111 56.048 0.325 0.000 1.128 132 H CB 0.998 30.865 29.762 0.175 0.000 1.623 132 H HN -0.137 nan 8.280 nan 0.000 0.592 133 V N 5.275 125.399 119.914 0.351 0.000 2.455 133 V HA 0.030 4.150 4.120 -0.000 0.000 0.273 133 V C -1.018 175.163 176.094 0.145 0.000 1.045 133 V CA -0.884 61.475 62.300 0.098 0.000 0.976 133 V CB 1.768 33.471 31.823 -0.201 0.000 0.993 133 V HN 0.181 nan 8.190 nan 0.000 0.475 134 P HA -0.131 nan 4.420 nan 0.000 0.218 134 P C 1.461 178.765 177.300 0.008 0.000 1.149 134 P CA 1.474 64.630 63.100 0.094 0.000 0.817 134 P CB 0.340 32.046 31.700 0.009 0.000 0.785 135 A N -0.246 122.452 122.820 -0.204 0.000 1.917 135 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 135 A C 1.984 179.434 177.584 -0.224 0.000 1.182 135 A CA 1.653 53.513 52.037 -0.294 0.000 0.633 135 A CB -1.704 17.019 19.000 -0.462 0.000 0.819 135 A HN 0.069 nan 8.150 nan 0.000 0.448 136 F N -2.225 117.700 119.950 -0.041 0.000 2.206 136 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 136 F C 2.058 177.741 175.800 -0.194 0.000 1.090 136 F CA 0.030 57.942 58.000 -0.148 0.000 1.323 136 F CB -1.242 37.672 39.000 -0.143 0.000 1.028 136 F HN 0.329 nan 8.300 nan 0.000 0.492 137 W N 0.681 122.027 121.300 0.077 0.000 2.335 137 W HA -0.229 4.431 4.660 -0.001 0.000 0.311 137 W C 2.820 179.324 176.519 -0.024 0.000 1.213 137 W CA 2.249 59.605 57.345 0.018 0.000 1.274 137 W CB -0.933 28.530 29.460 0.004 0.000 1.148 137 W HN -0.243 nan 8.180 nan 0.000 0.498 138 K N 0.389 120.878 120.400 0.149 0.000 2.097 138 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 138 K C 1.958 178.546 176.600 -0.020 0.000 1.049 138 K CA 1.297 57.612 56.287 0.046 0.000 0.933 138 K CB -0.895 31.601 32.500 -0.007 0.000 0.717 138 K HN 0.192 nan 8.250 nan 0.000 0.442 139 A N 0.990 123.773 122.820 -0.061 0.000 1.902 139 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 139 A C 2.277 179.784 177.584 -0.129 0.000 1.181 139 A CA 2.107 54.067 52.037 -0.127 0.000 0.623 139 A CB -0.631 18.256 19.000 -0.189 0.000 0.818 139 A HN 0.548 nan 8.150 nan 0.000 0.443 140 K N -0.020 120.306 120.400 -0.123 0.000 2.001 140 K HA -0.242 4.078 4.320 -0.000 0.000 0.214 140 K C 1.902 178.457 176.600 -0.075 0.000 1.050 140 K CA 2.043 58.243 56.287 -0.145 0.000 0.934 140 K CB -0.282 32.084 32.500 -0.223 0.000 0.718 140 K HN 0.651 nan 8.250 nan 0.000 0.443 141 E N 0.698 120.892 120.200 -0.009 0.000 2.118 141 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 141 E C 2.199 178.786 176.600 -0.022 0.000 0.992 141 E CA 1.261 57.669 56.400 0.013 0.000 0.804 141 E CB -0.116 29.616 29.700 0.053 0.000 0.741 141 E HN 0.298 nan 8.360 nan 0.000 0.458 142 L N 0.393 121.591 121.223 -0.042 0.000 2.056 142 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 142 L C 2.444 179.274 176.870 -0.067 0.000 1.078 142 L CA 0.716 55.523 54.840 -0.055 0.000 0.749 142 L CB -0.299 41.718 42.059 -0.070 0.000 0.901 142 L HN 0.065 nan 8.230 nan 0.000 0.433 143 V N -0.249 119.611 119.914 -0.090 0.000 2.307 143 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 143 V C 2.354 178.400 176.094 -0.080 0.000 1.045 143 V CA 1.708 63.947 62.300 -0.101 0.000 1.024 143 V CB -0.437 31.299 31.823 -0.146 0.000 0.651 143 V HN 0.445 nan 8.190 nan 0.000 0.449 144 E N 0.681 120.837 120.200 -0.073 0.000 2.160 144 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 144 E C 2.129 178.710 176.600 -0.033 0.000 0.991 144 E CA 1.616 57.985 56.400 -0.051 0.000 0.810 144 E CB -0.213 29.463 29.700 -0.039 0.000 0.742 144 E HN 0.718 nan 8.360 nan 0.000 0.466 145 S N -0.717 114.965 115.700 -0.030 0.000 2.631 145 S HA 0.171 4.641 4.470 -0.000 0.000 0.217 145 S C 1.434 176.020 174.600 -0.024 0.000 0.958 145 S CA 0.366 58.553 58.200 -0.021 0.000 0.920 145 S CB 0.417 63.608 63.200 -0.016 0.000 0.776 145 S HN 0.346 nan 8.310 nan 0.000 0.517 146 G N 0.513 109.294 108.800 -0.032 0.000 2.143 146 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 146 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 146 G C 0.923 175.804 174.900 -0.030 0.000 0.991 146 G CA 0.082 45.164 45.100 -0.030 0.000 0.689 146 G HN 1.180 nan 8.290 nan 0.000 0.522 147 A N 0.042 122.841 122.820 -0.036 0.000 1.972 147 A HA 0.242 4.561 4.320 -0.000 0.000 0.219 147 A C 2.151 179.713 177.584 -0.036 0.000 1.169 147 A CA 1.876 53.891 52.037 -0.036 0.000 0.635 147 A CB -0.340 18.635 19.000 -0.042 0.000 0.810 147 A HN 1.580 nan 8.150 nan 0.000 0.446 148 I N -5.026 115.520 120.570 -0.041 0.000 3.927 148 I HA 0.550 4.720 4.170 -0.000 0.000 0.332 148 I C 0.890 176.991 176.117 -0.027 0.000 1.485 148 I CA 0.071 61.350 61.300 -0.035 0.000 1.131 148 I CB -0.298 37.675 38.000 -0.045 0.000 1.092 148 I HN 0.395 nan 8.210 nan 0.000 0.410 149 G N 2.031 110.816 108.800 -0.025 0.000 2.525 149 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 149 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 149 G C -0.832 174.055 174.900 -0.023 0.000 1.238 149 G CA 0.063 45.151 45.100 -0.019 0.000 0.926 149 G HN 0.449 nan 8.290 nan 0.000 0.574 150 D N 2.849 123.240 120.400 -0.014 0.000 2.343 150 D HA 0.452 5.091 4.640 -0.000 0.000 0.255 150 D C -2.112 174.178 176.300 -0.016 0.000 1.187 150 D CA -0.509 53.482 54.000 -0.015 0.000 0.875 150 D CB 0.929 41.728 40.800 -0.001 0.000 1.136 150 D HN 0.130 nan 8.370 nan 0.000 0.469 151 P HA -0.014 nan 4.420 nan 0.000 0.267 151 P C 0.544 177.842 177.300 -0.004 0.000 1.209 151 P CA -0.091 62.982 63.100 -0.046 0.000 0.763 151 P CB 1.026 32.660 31.700 -0.110 0.000 0.816 152 V N 3.095 123.031 119.914 0.038 0.000 2.911 152 V HA 0.274 4.394 4.120 -0.000 0.000 0.237 152 V C 0.417 176.623 176.094 0.187 0.000 1.156 152 V CA 0.963 63.319 62.300 0.095 0.000 1.180 152 V CB -0.318 31.561 31.823 0.094 0.000 0.932 152 V HN 0.449 nan 8.190 nan 0.000 0.483 156 W N 4.149 125.451 121.300 0.004 0.000 2.554 156 W HA 0.460 5.120 4.660 -0.000 0.000 0.324 156 W C -1.157 175.320 176.519 -0.071 0.000 1.018 156 W CA -0.325 56.953 57.345 -0.112 0.000 1.243 156 W CB 1.169 30.344 29.460 -0.476 0.000 1.345 156 W HN 0.456 nan 8.180 nan 0.000 0.441 157 Q N 5.673 125.649 119.800 0.293 0.000 2.325 157 Q HA 0.545 4.885 4.340 -0.000 0.000 0.270 157 Q C -0.819 175.143 176.000 -0.063 0.000 1.020 157 Q CA -0.661 55.154 55.803 0.020 0.000 0.785 157 Q CB 2.579 31.460 28.738 0.238 0.000 1.259 157 Q HN 0.418 nan 8.270 nan 0.000 0.452 158 I N 1.618 121.880 120.570 -0.514 0.000 2.436 158 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 158 I C -1.260 174.450 176.117 -0.678 0.000 1.010 158 I CA -0.602 60.411 61.300 -0.479 0.000 1.098 158 I CB 1.377 38.948 38.000 -0.716 0.000 1.266 158 I HN 0.534 nan 8.210 nan 0.000 0.434 159 W N 5.344 126.561 121.300 -0.139 0.000 2.485 159 W HA 0.421 5.081 4.660 -0.000 0.000 0.297 159 W C 0.572 177.033 176.519 -0.097 0.000 0.999 159 W CA -0.558 56.721 57.345 -0.111 0.000 1.512 159 W CB 1.018 30.454 29.460 -0.040 0.000 1.322 159 W HN 0.197 nan 8.180 nan 0.000 0.419 160 V N 2.558 122.452 119.914 -0.033 0.000 2.427 160 V HA 0.027 4.147 4.120 -0.000 0.000 0.248 160 V C 1.687 177.815 176.094 0.057 0.000 1.051 160 V CA 1.510 63.804 62.300 -0.010 0.000 1.048 160 V CB -1.318 30.450 31.823 -0.092 0.000 0.666 160 V HN 0.821 nan 8.190 nan 0.000 0.456 164 E N -0.461 119.753 120.200 0.023 0.000 2.273 164 E HA -0.100 4.249 4.350 -0.000 0.000 0.198 164 E C 1.085 177.797 176.600 0.187 0.000 1.002 164 E CA 1.322 57.789 56.400 0.112 0.000 0.828 164 E CB -0.318 29.455 29.700 0.122 0.000 0.747 164 E HN 0.346 nan 8.360 nan 0.000 0.491 165 N N 0.599 119.351 118.700 0.087 0.000 2.446 165 N HA -0.062 4.678 4.740 -0.000 0.000 0.179 165 N C 0.245 175.783 175.510 0.046 0.000 1.054 165 N CA 0.153 53.243 53.050 0.066 0.000 0.905 165 N CB -0.094 38.412 38.487 0.032 0.000 0.973 165 N HN 0.128 nan 8.380 nan 0.000 0.448 166 N N 1.979 120.698 118.700 0.031 0.000 2.475 166 N HA 0.001 4.741 4.740 -0.000 0.000 0.267 166 N C 0.991 176.503 175.510 0.004 0.000 1.169 166 N CA 0.257 53.305 53.050 -0.004 0.000 0.947 166 N CB 1.209 39.707 38.487 0.018 0.000 1.061 166 N HN 0.138 nan 8.380 nan 0.000 0.466 167 K N 3.790 124.133 120.400 -0.094 0.000 2.217 167 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 167 K C 1.522 178.097 176.600 -0.042 0.000 1.051 167 K CA 1.237 57.482 56.287 -0.070 0.000 0.952 167 K CB -0.940 31.455 32.500 -0.176 0.000 0.736 167 K HN 0.660 nan 8.250 nan 0.000 0.453 168 Y N 0.712 121.039 120.300 0.045 0.000 2.274 168 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 168 Y C 2.403 178.292 175.900 -0.019 0.000 1.145 168 Y CA 0.654 58.763 58.100 0.016 0.000 1.203 168 Y CB -0.874 37.641 38.460 0.091 0.000 0.984 168 Y HN 0.007 nan 8.280 nan 0.000 0.533 169 V N -0.448 119.532 119.914 0.110 0.000 2.720 169 V HA -0.248 3.872 4.120 -0.000 0.000 0.256 169 V C 1.639 177.581 176.094 -0.254 0.000 1.082 169 V CA 1.761 64.025 62.300 -0.060 0.000 1.101 169 V CB -0.569 31.107 31.823 -0.245 0.000 0.693 169 V HN 0.533 nan 8.190 nan 0.000 0.479 170 H N -0.517 118.567 119.070 0.025 0.000 2.586 170 H HA 0.157 4.713 4.556 -0.000 0.000 0.273 170 H C 1.188 176.499 175.328 -0.029 0.000 0.997 170 H CA 0.583 56.629 56.048 -0.003 0.000 1.177 170 H CB 0.095 29.856 29.762 -0.002 0.000 1.471 170 H HN 0.540 nan 8.280 nan 0.000 0.538 171 T N 0.517 115.066 114.554 -0.007 0.000 2.851 171 T HA 0.005 4.355 4.350 -0.000 0.000 0.298 171 T C 1.197 175.789 174.700 -0.180 0.000 0.977 171 T CA -0.533 61.512 62.100 -0.092 0.000 1.126 171 T CB 1.455 70.194 68.868 -0.215 0.000 0.916 171 T HN 0.157 nan 8.240 nan 0.000 0.529 172 D N 2.984 123.367 120.400 -0.029 0.000 2.104 172 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 172 D C 1.794 178.098 176.300 0.007 0.000 0.994 172 D CA 1.484 55.499 54.000 0.024 0.000 0.830 172 D CB -0.691 40.170 40.800 0.102 0.000 0.959 172 D HN 0.884 nan 8.370 nan 0.000 0.452 173 W N 1.012 122.302 121.300 -0.017 0.000 2.937 173 W HA 0.221 4.881 4.660 -0.000 0.000 0.245 173 W C 1.268 177.780 176.519 -0.012 0.000 1.306 173 W CA -0.235 57.095 57.345 -0.026 0.000 1.470 173 W CB -0.540 28.885 29.460 -0.058 0.000 1.132 173 W HN -0.018 nan 8.180 nan 0.000 0.675 174 R N 0.936 121.028 120.500 -0.680 0.000 2.175 174 R HA 0.050 4.390 4.340 -0.000 0.000 0.202 174 R C 2.161 178.279 176.300 -0.304 0.000 1.018 174 R CA 0.587 56.306 56.100 -0.635 0.000 1.029 174 R CB 0.002 29.752 30.300 -0.916 0.000 0.959 174 R HN 0.070 nan 8.270 nan 0.000 0.480 175 K N 0.306 120.595 120.400 -0.185 0.000 2.057 175 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 175 K C 0.454 177.021 176.600 -0.055 0.000 1.050 175 K CA 0.988 57.231 56.287 -0.074 0.000 0.935 175 K CB 0.269 32.748 32.500 -0.035 0.000 0.715 175 K HN -0.207 nan 8.250 nan 0.000 0.439 176 K N 1.893 122.265 120.400 -0.046 0.000 2.499 176 K HA 0.236 4.556 4.320 -0.000 0.000 0.215 176 K C -2.735 173.842 176.600 -0.037 0.000 1.041 176 K CA -1.589 54.679 56.287 -0.032 0.000 1.031 176 K CB 1.014 33.514 32.500 -0.000 0.000 1.479 176 K HN 0.144 nan 8.250 nan 0.000 0.518 177 P HA 0.246 nan 4.420 nan 0.000 0.275 177 P C -0.203 177.029 177.300 -0.114 0.000 1.227 177 P CA -0.186 62.792 63.100 -0.203 0.000 0.781 177 P CB 1.068 32.440 31.700 -0.547 0.000 0.906 178 K N 0.616 121.036 120.400 0.033 0.000 2.354 178 K HA 0.050 4.370 4.320 -0.000 0.000 0.194 178 K C 0.667 177.286 176.600 0.032 0.000 1.045 178 K CA 0.026 56.332 56.287 0.032 0.000 1.026 178 K CB -0.043 32.496 32.500 0.065 0.000 0.866 178 K HN 0.724 nan 8.250 nan 0.000 0.530 179 H N -1.373 117.679 119.070 -0.029 0.000 2.551 179 H HA 0.269 4.825 4.556 -0.000 0.000 0.358 179 H C -0.097 175.191 175.328 -0.067 0.000 1.151 179 H CA -1.066 54.951 56.048 -0.051 0.000 1.374 179 H CB 0.894 30.627 29.762 -0.048 0.000 1.473 179 H HN -0.272 nan 8.280 nan 0.000 0.574 180 V N 3.394 123.301 119.914 -0.012 0.000 2.493 180 V HA 0.234 4.353 4.120 -0.000 0.000 0.292 180 V C 1.283 177.319 176.094 -0.096 0.000 1.016 180 V CA 1.359 63.621 62.300 -0.064 0.000 1.097 180 V CB -0.463 31.335 31.823 -0.041 0.000 0.947 180 V HN 1.281 nan 8.190 nan 0.000 0.479 181 G N 4.218 112.944 108.800 -0.124 0.000 2.155 181 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.257 181 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.257 181 G C 1.522 176.322 174.900 -0.167 0.000 0.983 181 G CA 0.892 45.924 45.100 -0.114 0.000 0.676 181 G HN 2.397 nan 8.290 nan 0.000 0.528 182 G N -0.295 108.297 108.800 -0.346 0.000 2.634 182 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.318 182 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.318 182 G C 0.974 175.662 174.900 -0.353 0.000 1.207 182 G CA 1.089 45.881 45.100 -0.513 0.000 0.987 182 G HN 0.998 nan 8.290 nan 0.000 0.547 183 F N 1.333 121.081 119.950 -0.337 0.000 2.333 183 F HA 0.119 4.646 4.527 -0.000 0.000 0.300 183 F C 2.856 178.298 175.800 -0.597 0.000 1.083 183 F CA 1.514 59.159 58.000 -0.592 0.000 1.395 183 F CB -0.300 38.084 39.000 -1.026 0.000 1.056 183 F HN 0.234 nan 8.300 nan 0.000 0.529 184 L N -0.610 120.523 121.223 -0.149 0.000 2.046 184 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 184 L C 2.619 179.501 176.870 0.020 0.000 1.077 184 L CA 1.782 56.635 54.840 0.022 0.000 0.747 184 L CB -1.057 41.018 42.059 0.026 0.000 0.896 184 L HN 0.231 nan 8.230 nan 0.000 0.432 185 S N -1.464 114.223 115.700 -0.023 0.000 2.425 185 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 185 S C 1.671 176.214 174.600 -0.095 0.000 1.024 185 S CA 0.835 59.016 58.200 -0.031 0.000 0.951 185 S CB -0.220 62.981 63.200 0.002 0.000 0.796 185 S HN 0.384 nan 8.310 nan 0.000 0.498 186 D N 2.297 122.640 120.400 -0.095 0.000 2.092 186 D HA -0.048 4.592 4.640 -0.000 0.000 0.193 186 D C 1.952 178.128 176.300 -0.208 0.000 0.994 186 D CA 1.915 55.797 54.000 -0.197 0.000 0.828 186 D CB -0.944 39.682 40.800 -0.290 0.000 0.963 186 D HN 0.498 nan 8.370 nan 0.000 0.450 187 G N -1.105 107.648 108.800 -0.078 0.000 2.719 187 G HA2 0.104 4.064 3.960 -0.000 0.000 0.211 187 G HA3 0.104 4.064 3.960 -0.000 0.000 0.211 187 G C 1.565 176.253 174.900 -0.354 0.000 1.140 187 G CA 0.534 45.637 45.100 0.005 0.000 0.790 187 G HN 0.410 nan 8.290 nan 0.000 0.529 188 G N 1.365 110.084 108.800 -0.135 0.000 2.422 188 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 188 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 188 G C 1.976 176.673 174.900 -0.338 0.000 1.146 188 G CA 1.955 46.995 45.100 -0.101 0.000 0.769 188 G HN 0.653 nan 8.290 nan 0.000 0.547 189 V N -1.429 118.266 119.914 -0.366 0.000 2.392 189 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 189 V C 2.440 178.245 176.094 -0.483 0.000 1.059 189 V CA 2.263 64.339 62.300 -0.374 0.000 1.051 189 V CB -1.128 30.489 31.823 -0.343 0.000 0.658 189 V HN 0.382 nan 8.190 nan 0.000 0.455 190 H N 1.171 119.863 119.070 -0.630 0.000 2.289 190 H HA -0.167 4.389 4.556 -0.000 0.000 0.296 190 H C 2.382 177.288 175.328 -0.702 0.000 1.091 190 H CA 2.679 58.155 56.048 -0.954 0.000 1.274 190 H CB -0.773 27.889 29.762 -1.833 0.000 1.364 190 H HN 0.718 nan 8.280 nan 0.000 0.490 191 H N 0.085 118.900 119.070 -0.424 0.000 2.353 191 H HA 0.022 4.578 4.556 -0.000 0.000 0.300 191 H C 2.428 177.498 175.328 -0.430 0.000 1.090 191 H CA 0.822 56.589 56.048 -0.469 0.000 1.327 191 H CB -0.010 29.192 29.762 -0.932 0.000 1.383 191 H HN 0.357 nan 8.280 nan 0.000 0.508 192 A N 1.441 123.977 122.820 -0.475 0.000 1.940 192 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 192 A C 2.554 179.929 177.584 -0.348 0.000 1.176 192 A CA 1.569 53.240 52.037 -0.611 0.000 0.631 192 A CB -1.031 17.679 19.000 -0.484 0.000 0.814 192 A HN 0.502 nan 8.150 nan 0.000 0.446 193 A N -0.122 122.569 122.820 -0.214 0.000 1.902 193 A HA 0.364 4.683 4.320 -0.000 0.000 0.217 193 A C 1.771 179.288 177.584 -0.112 0.000 1.181 193 A CA 1.395 53.364 52.037 -0.113 0.000 0.623 193 A CB -1.085 17.906 19.000 -0.014 0.000 0.818 193 A HN 1.105 nan 8.150 nan 0.000 0.443 197 L N 1.881 122.991 121.223 -0.189 0.000 2.083 197 L HA 0.054 4.394 4.340 -0.000 0.000 0.209 197 L C 1.747 178.425 176.870 -0.321 0.000 1.083 197 L CA 1.864 56.523 54.840 -0.302 0.000 0.752 197 L CB -0.151 41.663 42.059 -0.408 0.000 0.899 197 L HN 0.230 nan 8.230 nan 0.000 0.433 198 I N -1.365 119.042 120.570 -0.271 0.000 2.235 198 I HA -0.192 3.977 4.170 -0.000 0.000 0.241 198 I C 1.724 177.667 176.117 -0.289 0.000 1.085 198 I CA 1.136 62.273 61.300 -0.271 0.000 1.378 198 I CB -0.059 37.791 38.000 -0.251 0.000 1.076 198 I HN 0.128 nan 8.210 nan 0.000 0.415 199 L N -0.338 120.668 121.223 -0.362 0.000 2.766 199 L HA 0.435 4.775 4.340 -0.000 0.000 0.242 199 L C 0.892 177.547 176.870 -0.358 0.000 1.136 199 L CA -0.019 54.473 54.840 -0.580 0.000 0.933 199 L CB 0.166 41.419 42.059 -1.343 0.000 1.241 199 L HN 0.428 nan 8.230 nan 0.000 0.522 200 G N 0.612 109.345 108.800 -0.112 0.000 2.615 200 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 200 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 200 G C -0.525 174.503 174.900 0.213 0.000 1.339 200 G CA -0.823 44.297 45.100 0.034 0.000 0.884 200 G HN 0.066 nan 8.290 nan 0.000 0.559 201 E N -0.486 119.809 120.200 0.158 0.000 2.390 201 E HA 0.456 4.806 4.350 -0.000 0.000 0.261 201 E C 0.287 176.964 176.600 0.128 0.000 1.076 201 E CA -0.047 56.422 56.400 0.114 0.000 0.905 201 E CB 1.048 30.789 29.700 0.068 0.000 0.984 201 E HN 0.474 nan 8.360 nan 0.000 0.427 202 I N 1.700 122.245 120.570 -0.042 0.000 2.354 202 I HA 0.047 4.217 4.170 -0.000 0.000 0.292 202 I C 1.665 177.754 176.117 -0.048 0.000 0.989 202 I CA -0.086 61.101 61.300 -0.188 0.000 1.188 202 I CB 1.372 39.159 38.000 -0.355 0.000 1.342 202 I HN 0.540 nan 8.210 nan 0.000 0.457 203 E N 7.211 127.396 120.200 -0.026 0.000 2.028 203 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 203 E C -0.598 176.113 176.600 0.185 0.000 0.984 203 E CA 1.012 57.498 56.400 0.142 0.000 0.800 203 E CB 0.438 30.294 29.700 0.261 0.000 0.758 203 E HN 0.628 nan 8.360 nan 0.000 0.448 204 W N 0.407 121.678 121.300 -0.048 0.000 3.296 204 W HA 0.467 5.127 4.660 -0.000 0.000 0.314 204 W C -1.449 175.015 176.519 -0.092 0.000 1.238 204 W CA -1.162 56.056 57.345 -0.212 0.000 1.193 204 W CB 0.149 29.252 29.460 -0.596 0.000 1.383 204 W HN -0.124 nan 8.180 nan 0.000 0.545 205 I N 0.356 121.031 120.570 0.174 0.000 3.002 205 I HA 0.854 5.024 4.170 -0.000 0.000 0.310 205 I C -0.775 175.529 176.117 0.313 0.000 1.087 205 I CA -1.089 60.286 61.300 0.126 0.000 1.017 205 I CB 2.083 39.992 38.000 -0.151 0.000 1.226 205 I HN 0.394 nan 8.210 nan 0.000 0.443 206 S N 2.611 118.478 115.700 0.280 0.000 2.575 206 S HA 0.943 5.413 4.470 -0.000 0.000 0.278 206 S C -1.094 173.575 174.600 0.115 0.000 1.139 206 S CA 0.149 58.465 58.200 0.193 0.000 0.954 206 S CB 1.041 64.402 63.200 0.268 0.000 1.054 206 S HN 1.530 nan 8.310 nan 0.000 0.483 207 A N 2.902 125.747 122.820 0.042 0.000 2.594 207 A HA 0.830 5.149 4.320 -0.000 0.000 0.295 207 A C -1.398 176.187 177.584 0.002 0.000 1.071 207 A CA -0.625 51.415 52.037 0.006 0.000 0.685 207 A CB 1.640 20.599 19.000 -0.068 0.000 1.285 207 A HN 1.433 nan 8.150 nan 0.000 0.405 208 V N 0.686 120.605 119.914 0.007 0.000 2.656 208 V HA 0.843 4.963 4.120 -0.000 0.000 0.307 208 V C -0.196 175.920 176.094 0.038 0.000 1.051 208 V CA 0.156 62.479 62.300 0.039 0.000 0.893 208 V CB 1.517 33.391 31.823 0.084 0.000 0.999 208 V HN 2.012 nan 8.190 nan 0.000 0.426 209 A N 7.007 129.858 122.820 0.051 0.000 2.343 209 A HA 0.878 5.198 4.320 -0.000 0.000 0.316 209 A C -0.562 177.098 177.584 0.127 0.000 1.104 209 A CA -0.754 51.320 52.037 0.061 0.000 0.768 209 A CB 1.213 20.215 19.000 0.003 0.000 1.213 209 A HN 0.797 nan 8.150 nan 0.000 0.456 210 K N 0.957 121.493 120.400 0.227 0.000 2.350 210 K HA 0.491 4.810 4.320 -0.000 0.000 0.241 210 K C -1.695 174.981 176.600 0.127 0.000 0.994 210 K CA -0.779 55.602 56.287 0.158 0.000 0.839 210 K CB 2.282 34.855 32.500 0.121 0.000 1.244 210 K HN 0.674 nan 8.250 nan 0.000 0.443 211 D N 2.150 122.588 120.400 0.064 0.000 2.446 211 D HA 0.239 4.879 4.640 -0.000 0.000 0.251 211 D C 0.094 176.410 176.300 0.026 0.000 1.137 211 D CA -0.339 53.689 54.000 0.046 0.000 0.890 211 D CB 0.405 41.219 40.800 0.022 0.000 1.071 211 D HN 0.417 nan 8.370 nan 0.000 0.528 212 L N 1.481 122.724 121.223 0.034 0.000 2.515 212 L HA 0.230 4.570 4.340 -0.000 0.000 0.223 212 L C 0.976 177.848 176.870 0.003 0.000 1.079 212 L CA 0.039 54.882 54.840 0.004 0.000 0.857 212 L CB 0.319 42.373 42.059 -0.007 0.000 1.050 212 L HN 0.246 nan 8.230 nan 0.000 0.476 213 S N -0.181 115.524 115.700 0.009 0.000 2.456 213 S HA 0.351 4.820 4.470 -0.000 0.000 0.316 213 S C -1.857 172.740 174.600 -0.006 0.000 1.089 213 S CA -1.457 56.740 58.200 -0.005 0.000 1.101 213 S CB 1.314 64.502 63.200 -0.019 0.000 0.995 213 S HN -0.141 nan 8.310 nan 0.000 0.468 214 P HA -0.026 nan 4.420 nan 0.000 0.225 214 P C 1.121 178.416 177.300 -0.007 0.000 1.148 214 P CA 0.355 63.452 63.100 -0.004 0.000 0.779 214 P CB 0.177 31.876 31.700 -0.002 0.000 0.780 215 L N -1.660 119.551 121.223 -0.019 0.000 2.209 215 L HA 0.120 4.460 4.340 -0.000 0.000 0.207 215 L C 0.685 177.532 176.870 -0.038 0.000 1.094 215 L CA 1.008 55.828 54.840 -0.034 0.000 0.790 215 L CB -0.348 41.681 42.059 -0.051 0.000 0.932 215 L HN -0.196 nan 8.230 nan 0.000 0.447 216 L N 0.810 122.011 121.223 -0.037 0.000 2.264 216 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 216 L C 0.582 177.512 176.870 0.100 0.000 1.044 216 L CA -0.555 54.290 54.840 0.008 0.000 0.807 216 L CB 0.693 42.641 42.059 -0.186 0.000 1.192 216 L HN 0.114 nan 8.230 nan 0.000 0.425 217 G N 2.052 110.949 108.800 0.163 0.000 2.313 217 G HA2 0.433 4.392 3.960 -0.000 0.000 0.250 217 G HA3 0.433 4.392 3.960 -0.000 0.000 0.250 217 G C 0.530 175.437 174.900 0.012 0.000 1.281 217 G CA 0.680 45.801 45.100 0.036 0.000 0.917 217 G HN 1.020 nan 8.290 nan 0.000 0.501 221 F N 1.097 121.063 119.950 0.027 0.000 2.551 221 F HA 0.762 5.289 4.527 -0.000 0.000 0.316 221 F C -2.073 173.679 175.800 -0.079 0.000 1.089 221 F CA -1.241 56.726 58.000 -0.055 0.000 0.915 221 F CB 1.924 40.888 39.000 -0.061 0.000 1.186 221 F HN -0.042 nan 8.300 nan 0.000 0.456 222 L N 4.452 124.991 121.223 -1.140 0.000 2.482 222 L HA 0.668 5.007 4.340 -0.000 0.000 0.263 222 L C -1.580 174.630 176.870 -1.099 0.000 0.957 222 L CA -0.029 54.313 54.840 -0.831 0.000 0.836 222 L CB 2.192 43.996 42.059 -0.426 0.000 1.324 222 L HN 0.588 nan 8.230 nan 0.000 0.406 223 S N 2.105 117.429 115.700 -0.627 0.000 2.557 223 S HA 0.942 5.412 4.470 -0.000 0.000 0.291 223 S C -1.201 173.332 174.600 -0.113 0.000 1.116 223 S CA 0.023 58.009 58.200 -0.357 0.000 0.992 223 S CB 1.224 64.347 63.200 -0.128 0.000 1.028 223 S HN 0.956 nan 8.310 nan 0.000 0.484 224 S N 4.423 120.119 115.700 -0.006 0.000 2.556 224 S HA 0.750 5.220 4.470 -0.000 0.000 0.271 224 S C -1.217 173.519 174.600 0.226 0.000 1.135 224 S CA -0.859 57.420 58.200 0.132 0.000 0.858 224 S CB 1.070 64.379 63.200 0.181 0.000 1.114 224 S HN 0.609 nan 8.310 nan 0.000 0.468 225 I N 2.320 123.018 120.570 0.214 0.000 2.646 225 I HA 0.722 4.892 4.170 -0.000 0.000 0.299 225 I C -1.083 175.068 176.117 0.056 0.000 1.036 225 I CA -0.842 60.513 61.300 0.091 0.000 1.074 225 I CB 1.766 39.842 38.000 0.126 0.000 1.258 225 I HN 0.925 nan 8.210 nan 0.000 0.430 226 F N 1.884 121.629 119.950 -0.342 0.000 2.741 226 F HA 0.651 5.178 4.527 -0.000 0.000 0.313 226 F C -1.012 174.248 175.800 -0.899 0.000 1.153 226 F CA -1.044 56.478 58.000 -0.797 0.000 0.931 226 F CB 1.508 40.240 39.000 -0.447 0.000 1.335 226 F HN 0.371 nan 8.300 nan 0.000 0.460 227 E N 1.163 120.741 120.200 -1.036 0.000 2.241 227 E HA 0.464 4.814 4.350 -0.000 0.000 0.263 227 E C -1.681 174.721 176.600 -0.330 0.000 0.882 227 E CA -0.742 55.297 56.400 -0.601 0.000 0.769 227 E CB 1.363 30.737 29.700 -0.544 0.000 1.185 227 E HN 0.508 nan 8.360 nan 0.000 0.415 228 F N 2.108 122.021 119.950 -0.062 0.000 2.490 228 F HA 0.050 4.577 4.527 -0.000 0.000 0.336 228 F C 1.790 177.597 175.800 0.011 0.000 1.178 228 F CA 0.306 58.306 58.000 -0.000 0.000 1.301 228 F CB 0.585 39.588 39.000 0.005 0.000 1.175 228 F HN 0.651 nan 8.300 nan 0.000 0.593 229 E N 0.494 120.828 120.200 0.222 0.000 2.265 229 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 229 E C 1.515 178.203 176.600 0.147 0.000 0.996 229 E CA 1.240 57.739 56.400 0.164 0.000 0.832 229 E CB -0.196 29.585 29.700 0.135 0.000 0.756 229 E HN 0.572 nan 8.360 nan 0.000 0.491 230 N N -0.704 118.088 118.700 0.153 0.000 2.467 230 N HA -0.013 4.726 4.740 -0.000 0.000 0.184 230 N C 1.170 176.736 175.510 0.094 0.000 1.106 230 N CA 1.078 54.184 53.050 0.092 0.000 0.892 230 N CB 0.639 39.145 38.487 0.032 0.000 0.969 230 N HN 0.151 nan 8.380 nan 0.000 0.454 231 G N -1.640 107.242 108.800 0.137 0.000 2.231 231 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.206 231 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.206 231 G C -0.004 174.972 174.900 0.126 0.000 0.996 231 G CA 0.097 45.273 45.100 0.125 0.000 0.645 231 G HN 0.437 nan 8.290 nan 0.000 0.498 232 T N 1.690 116.326 114.554 0.137 0.000 2.916 232 T HA 0.461 4.810 4.350 -0.000 0.000 0.303 232 T C 0.642 175.459 174.700 0.196 0.000 1.025 232 T CA 0.230 62.407 62.100 0.128 0.000 1.142 232 T CB 2.199 71.063 68.868 -0.007 0.000 0.947 232 T HN 0.505 nan 8.240 nan 0.000 0.544 233 V N 2.285 122.271 119.914 0.121 0.000 2.539 233 V HA 0.736 4.856 4.120 -0.000 0.000 0.292 233 V C 0.794 176.776 176.094 -0.188 0.000 1.045 233 V CA -0.646 61.656 62.300 0.003 0.000 0.945 233 V CB 1.633 33.548 31.823 0.153 0.000 0.993 233 V HN 1.055 nan 8.190 nan 0.000 0.464 234 G N 2.236 110.614 108.800 -0.703 0.000 2.524 234 G HA2 0.649 4.608 3.960 -0.000 0.000 0.310 234 G HA3 0.649 4.608 3.960 -0.000 0.000 0.310 234 G C -1.254 172.984 174.900 -1.104 0.000 1.279 234 G CA -0.669 43.731 45.100 -1.167 0.000 0.974 234 G HN 0.566 nan 8.290 nan 0.000 0.484 235 N N -0.383 117.993 118.700 -0.540 0.000 2.258 235 N HA 0.491 5.230 4.740 -0.000 0.000 0.299 235 N C -1.847 173.802 175.510 0.232 0.000 1.047 235 N CA -0.526 52.483 53.050 -0.069 0.000 0.814 235 N CB 2.311 40.864 38.487 0.109 0.000 1.413 235 N HN 0.577 nan 8.380 nan 0.000 0.478 236 Y N 0.551 120.990 120.300 0.231 0.000 2.332 236 Y HA 0.517 5.067 4.550 -0.000 0.000 0.325 236 Y C -1.434 174.436 175.900 -0.049 0.000 1.054 236 Y CA -0.396 57.792 58.100 0.147 0.000 1.119 236 Y CB 1.307 39.951 38.460 0.306 0.000 1.168 236 Y HN 0.382 nan 8.280 nan 0.000 0.439 237 T N 8.135 122.334 114.554 -0.592 0.000 2.848 237 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 237 T C -1.447 172.609 174.700 -1.073 0.000 0.995 237 T CA -0.508 61.120 62.100 -0.785 0.000 0.970 237 T CB 1.279 69.894 68.868 -0.420 0.000 0.976 237 T HN 0.683 nan 8.240 nan 0.000 0.441 238 I N 1.983 121.829 120.570 -1.206 0.000 2.656 238 I HA 0.648 4.818 4.170 -0.000 0.000 0.292 238 I C -0.925 174.625 176.117 -0.945 0.000 1.144 238 I CA -0.413 60.220 61.300 -1.113 0.000 1.038 238 I CB 1.873 39.271 38.000 -1.003 0.000 1.244 238 I HN 0.623 nan 8.210 nan 0.000 0.420 239 S N 4.906 120.103 115.700 -0.837 0.000 2.473 239 S HA 0.435 4.904 4.470 -0.000 0.000 0.307 239 S C -0.036 174.375 174.600 -0.315 0.000 1.094 239 S CA -0.342 57.675 58.200 -0.306 0.000 1.070 239 S CB 0.898 64.097 63.200 0.000 0.000 1.019 239 S HN 0.602 nan 8.310 nan 0.000 0.480 240 Y N 2.794 123.026 120.300 -0.114 0.000 2.544 240 Y HA 0.067 4.617 4.550 -0.000 0.000 0.286 240 Y C 2.477 178.301 175.900 -0.128 0.000 1.141 240 Y CA 0.837 58.845 58.100 -0.153 0.000 1.299 240 Y CB 0.290 38.580 38.460 -0.284 0.000 1.030 240 Y HN 0.804 nan 8.280 nan 0.000 0.543 241 S N -1.625 114.114 115.700 0.066 0.000 2.524 241 S HA 0.267 4.737 4.470 -0.000 0.000 0.222 241 S C 0.154 174.808 174.600 0.090 0.000 1.040 241 S CA -0.263 57.963 58.200 0.043 0.000 0.915 241 S CB -0.181 63.032 63.200 0.021 0.000 0.831 241 S HN 0.108 nan 8.310 nan 0.000 0.492 242 L N 1.961 123.295 121.223 0.185 0.000 2.334 242 L HA 0.540 4.880 4.340 -0.000 0.000 0.275 242 L C -0.023 177.019 176.870 0.287 0.000 1.036 242 L CA -0.975 54.008 54.840 0.240 0.000 0.807 242 L CB 1.732 44.001 42.059 0.351 0.000 1.231 242 L HN -0.101 nan 8.230 nan 0.000 0.438 243 K N 0.456 120.929 120.400 0.122 0.000 2.118 243 K HA 0.855 5.175 4.320 -0.000 0.000 0.264 243 K C 0.139 176.654 176.600 -0.142 0.000 1.000 243 K CA -0.127 56.194 56.287 0.058 0.000 0.929 243 K CB 1.546 34.047 32.500 0.001 0.000 1.021 243 K HN 0.974 nan 8.250 nan 0.000 0.463 244 G N 0.449 109.167 108.800 -0.137 0.000 2.320 244 G HA2 0.226 4.186 3.960 -0.000 0.000 0.296 244 G HA3 0.226 4.186 3.960 -0.000 0.000 0.296 244 G C -1.683 173.170 174.900 -0.078 0.000 1.306 244 G CA -1.080 43.770 45.100 -0.416 0.000 0.836 244 G HN 0.589 nan 8.290 nan 0.000 0.517 245 N N 0.393 119.061 118.700 -0.052 0.000 2.421 245 N HA 0.416 5.155 4.740 -0.000 0.000 0.285 245 N C -0.414 175.258 175.510 0.271 0.000 1.027 245 N CA -0.579 52.540 53.050 0.115 0.000 0.918 245 N CB 2.290 40.823 38.487 0.077 0.000 1.152 245 N HN 0.629 nan 8.380 nan 0.000 0.485 246 E N 2.052 122.429 120.200 0.295 0.000 2.465 246 E HA -0.034 4.316 4.350 -0.000 0.000 0.260 246 E C -0.629 176.165 176.600 0.323 0.000 0.980 246 E CA 0.144 56.749 56.400 0.342 0.000 0.927 246 E CB 0.449 30.354 29.700 0.341 0.000 0.934 246 E HN 0.444 nan 8.360 nan 0.000 0.459 247 R N 3.480 124.197 120.500 0.361 0.000 2.686 247 R HA 0.543 4.883 4.340 -0.000 0.000 0.286 247 R C -1.201 175.356 176.300 0.428 0.000 0.969 247 R CA -0.892 55.406 56.100 0.329 0.000 0.898 247 R CB 1.285 31.740 30.300 0.259 0.000 1.183 247 R HN 0.295 nan 8.270 nan 0.000 0.456 248 F N 2.191 122.192 119.950 0.086 0.000 2.716 248 F HA 0.444 4.971 4.527 -0.000 0.000 0.354 248 F C -1.233 174.497 175.800 -0.118 0.000 1.168 248 F CA -1.452 56.462 58.000 -0.144 0.000 1.045 248 F CB 1.455 40.129 39.000 -0.543 0.000 1.311 248 F HN 0.691 nan 8.300 nan 0.000 0.477 249 E N 6.166 126.492 120.200 0.210 0.000 2.266 249 E HA 0.624 4.974 4.350 -0.000 0.000 0.268 249 E C -1.082 175.499 176.600 -0.033 0.000 0.879 249 E CA -0.815 55.600 56.400 0.025 0.000 0.762 249 E CB 3.193 32.955 29.700 0.103 0.000 1.199 249 E HN 0.446 nan 8.360 nan 0.000 0.422 250 I N 1.926 122.433 120.570 -0.105 0.000 2.447 250 I HA 0.284 4.453 4.170 -0.000 0.000 0.287 250 I C -0.614 175.484 176.117 -0.032 0.000 1.023 250 I CA -0.626 60.615 61.300 -0.099 0.000 1.083 250 I CB 2.037 39.925 38.000 -0.186 0.000 1.245 250 I HN 0.378 nan 8.210 nan 0.000 0.434 251 T N 4.189 118.770 114.554 0.044 0.000 2.824 251 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 251 T C 0.332 175.060 174.700 0.047 0.000 0.995 251 T CA -0.590 61.550 62.100 0.068 0.000 1.009 251 T CB 1.935 70.889 68.868 0.143 0.000 0.955 251 T HN 0.789 nan 8.240 nan 0.000 0.452 252 G N 0.575 109.386 108.800 0.018 0.000 3.108 252 G HA2 0.497 4.457 3.960 -0.000 0.000 0.268 252 G HA3 0.497 4.457 3.960 -0.000 0.000 0.268 252 G C 1.094 176.002 174.900 0.014 0.000 1.361 252 G CA -0.229 44.876 45.100 0.009 0.000 1.047 252 G HN 0.668 nan 8.290 nan 0.000 0.540 253 T N -2.262 112.297 114.554 0.007 0.000 2.951 253 T HA 0.060 4.409 4.350 -0.000 0.000 0.268 253 T C 1.588 176.290 174.700 0.003 0.000 1.073 253 T CA 1.167 63.272 62.100 0.007 0.000 1.134 253 T CB 0.019 68.891 68.868 0.006 0.000 0.884 253 T HN 0.375 nan 8.240 nan 0.000 0.479 254 K N 0.414 120.812 120.400 -0.003 0.000 2.380 254 K HA 0.458 4.778 4.320 -0.000 0.000 0.198 254 K C 0.955 177.551 176.600 -0.007 0.000 1.070 254 K CA 0.208 56.492 56.287 -0.006 0.000 1.040 254 K CB 1.184 33.678 32.500 -0.009 0.000 0.903 254 K HN 0.492 nan 8.250 nan 0.000 0.549 255 G N 0.327 109.122 108.800 -0.007 0.000 2.428 255 G HA2 0.235 4.195 3.960 -0.000 0.000 0.305 255 G HA3 0.235 4.195 3.960 -0.000 0.000 0.305 255 G C -1.919 172.975 174.900 -0.009 0.000 1.260 255 G CA -0.425 44.669 45.100 -0.010 0.000 0.853 255 G HN -0.134 nan 8.290 nan 0.000 0.480 256 K N -0.335 120.055 120.400 -0.016 0.000 2.581 256 K HA 0.645 4.965 4.320 -0.000 0.000 0.249 256 K C -0.934 175.643 176.600 -0.039 0.000 0.966 256 K CA -0.521 55.757 56.287 -0.015 0.000 0.811 256 K CB 0.693 33.196 32.500 0.005 0.000 1.223 256 K HN 1.323 nan 8.250 nan 0.000 0.438 257 I N 0.937 121.467 120.570 -0.067 0.000 2.562 257 I HA 0.787 4.956 4.170 -0.000 0.000 0.301 257 I C -0.095 175.953 176.117 -0.116 0.000 1.003 257 I CA -0.599 60.640 61.300 -0.101 0.000 1.127 257 I CB 2.491 40.404 38.000 -0.145 0.000 1.304 257 I HN 0.689 nan 8.210 nan 0.000 0.446 258 S N 5.957 121.592 115.700 -0.109 0.000 2.532 258 S HA 0.746 5.216 4.470 -0.000 0.000 0.299 258 S C -0.889 173.629 174.600 -0.138 0.000 1.105 258 S CA -0.664 57.476 58.200 -0.099 0.000 1.018 258 S CB 1.370 64.560 63.200 -0.017 0.000 1.021 258 S HN 0.632 nan 8.310 nan 0.000 0.483 259 I N 2.933 123.386 120.570 -0.195 0.000 2.441 259 I HA 0.594 4.763 4.170 -0.000 0.000 0.295 259 I C -0.217 175.890 176.117 -0.017 0.000 0.994 259 I CA -0.237 60.931 61.300 -0.221 0.000 1.144 259 I CB 2.187 39.848 38.000 -0.565 0.000 1.314 259 I HN 0.748 nan 8.210 nan 0.000 0.445 260 S N 3.774 119.462 115.700 -0.019 0.000 2.556 260 S HA 0.179 4.648 4.470 -0.000 0.000 0.271 260 S C 0.476 175.087 174.600 0.018 0.000 1.135 260 S CA -0.921 57.346 58.200 0.112 0.000 0.858 260 S CB 1.332 64.606 63.200 0.124 0.000 1.114 260 S HN 0.880 nan 8.310 nan 0.000 0.468 261 W N 2.966 124.225 121.300 -0.069 0.000 2.274 261 W HA -0.264 4.396 4.660 -0.000 0.000 0.314 261 W C 0.296 176.746 176.519 -0.115 0.000 1.254 261 W CA 2.655 59.925 57.345 -0.126 0.000 1.265 261 W CB -1.208 28.223 29.460 -0.048 0.000 1.141 261 W HN 0.838 nan 8.180 nan 0.000 0.505 262 D N -0.065 119.746 120.400 -0.982 0.000 2.433 262 D HA 0.123 4.763 4.640 -0.000 0.000 0.211 262 D C 0.404 176.381 176.300 -0.537 0.000 1.114 262 D CA 0.232 53.611 54.000 -1.036 0.000 0.837 262 D CB -0.115 39.589 40.800 -1.827 0.000 0.984 262 D HN 0.438 nan 8.370 nan 0.000 0.505 263 K N -0.485 119.693 120.400 -0.370 0.000 2.610 263 K HA 0.508 4.828 4.320 -0.000 0.000 0.278 263 K C -1.838 174.662 176.600 -0.167 0.000 0.964 263 K CA -0.855 55.293 56.287 -0.231 0.000 0.859 263 K CB 0.950 33.331 32.500 -0.197 0.000 1.434 263 K HN -0.097 nan 8.250 nan 0.000 0.410 264 I N 2.117 122.604 120.570 -0.139 0.000 2.436 264 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 264 I C -0.830 175.229 176.117 -0.096 0.000 1.010 264 I CA -1.265 59.961 61.300 -0.124 0.000 1.098 264 I CB 2.259 40.180 38.000 -0.132 0.000 1.266 264 I HN 0.365 nan 8.210 nan 0.000 0.434 265 V N 7.033 126.898 119.914 -0.082 0.000 2.364 265 V HA 0.257 4.377 4.120 -0.000 0.000 0.272 265 V C -0.229 175.828 176.094 -0.060 0.000 1.036 265 V CA -0.582 61.682 62.300 -0.059 0.000 0.880 265 V CB 1.310 33.110 31.823 -0.038 0.000 0.991 265 V HN 0.400 nan 8.190 nan 0.000 0.460 266 L N 7.449 128.640 121.223 -0.054 0.000 2.264 266 L HA 0.547 4.887 4.340 -0.000 0.000 0.287 266 L C 0.665 177.515 176.870 -0.034 0.000 1.039 266 L CA 0.662 55.472 54.840 -0.049 0.000 0.829 266 L CB -0.318 41.710 42.059 -0.050 0.000 1.211 266 L HN 0.765 nan 8.230 nan 0.000 0.427 267 N N 1.936 120.619 118.700 -0.028 0.000 1.758 267 N HA -0.352 4.388 4.740 -0.000 0.000 0.152 267 N C 0.883 176.385 175.510 -0.014 0.000 0.558 267 N CA 1.866 54.906 53.050 -0.017 0.000 1.229 267 N CB -0.745 37.733 38.487 -0.015 0.000 1.337 267 N HN 0.580 nan 8.380 nan 0.000 0.432 268 E N 1.326 121.517 120.200 -0.013 0.000 2.447 268 E HA 0.072 4.422 4.350 -0.000 0.000 0.195 268 E C 0.487 177.078 176.600 -0.016 0.000 1.028 268 E CA 0.299 56.692 56.400 -0.011 0.000 0.876 268 E CB 0.274 29.969 29.700 -0.008 0.000 0.885 268 E HN 0.407 nan 8.360 nan 0.000 0.500 269 E N 1.056 121.242 120.200 -0.022 0.000 2.156 269 E HA 0.162 4.512 4.350 -0.000 0.000 0.279 269 E C -0.417 176.161 176.600 -0.036 0.000 0.965 269 E CA -0.151 56.233 56.400 -0.027 0.000 0.789 269 E CB 0.792 30.476 29.700 -0.027 0.000 1.098 269 E HN 0.308 nan 8.360 nan 0.000 0.397 273 V N 3.490 123.292 119.914 -0.186 0.000 2.364 273 V HA 0.358 4.478 4.120 -0.000 0.000 0.272 273 V C -2.173 173.828 176.094 -0.154 0.000 1.036 273 V CA -2.139 60.065 62.300 -0.161 0.000 0.880 273 V CB 1.136 32.847 31.823 -0.187 0.000 0.991 273 V HN 0.673 nan 8.190 nan 0.000 0.460 274 P HA 0.117 nan 4.420 nan 0.000 0.267 274 P C -0.356 176.905 177.300 -0.066 0.000 1.205 274 P CA -0.087 62.966 63.100 -0.078 0.000 0.765 274 P CB 0.365 32.033 31.700 -0.052 0.000 0.828 275 Q N 2.628 122.397 119.800 -0.051 0.000 2.299 275 Q HA 0.324 4.664 4.340 -0.000 0.000 0.246 275 Q C 0.162 176.175 176.000 0.021 0.000 0.935 275 Q CA 0.292 56.088 55.803 -0.011 0.000 0.887 275 Q CB 1.195 29.947 28.738 0.024 0.000 1.223 275 Q HN 0.494 nan 8.270 nan 0.000 0.439 276 E N 1.095 121.321 120.200 0.043 0.000 2.413 276 E HA 0.220 4.570 4.350 -0.000 0.000 0.277 276 E C -0.865 175.783 176.600 0.080 0.000 0.958 276 E CA -0.828 55.604 56.400 0.054 0.000 0.779 276 E CB 1.666 31.389 29.700 0.038 0.000 1.278 276 E HN 0.348 nan 8.360 nan 0.000 0.456 277 N N 1.141 119.898 118.700 0.095 0.000 2.420 277 N HA 0.025 4.764 4.740 -0.000 0.000 0.249 277 N C 0.608 176.170 175.510 0.087 0.000 1.033 277 N CA 0.158 53.288 53.050 0.132 0.000 0.944 277 N CB 1.040 39.630 38.487 0.172 0.000 1.113 277 N HN 0.492 nan 8.380 nan 0.000 0.502 278 S N 3.691 119.385 115.700 -0.010 0.000 2.402 278 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 278 S C 1.398 175.891 174.600 -0.178 0.000 1.021 278 S CA 0.753 58.895 58.200 -0.096 0.000 0.974 278 S CB -0.561 62.533 63.200 -0.177 0.000 0.800 278 S HN 0.625 nan 8.310 nan 0.000 0.484 279 Y N 1.909 122.266 120.300 0.095 0.000 2.181 279 Y HA -0.036 4.514 4.550 -0.000 0.000 0.288 279 Y C 2.996 178.980 175.900 0.140 0.000 1.146 279 Y CA 1.218 59.369 58.100 0.085 0.000 1.164 279 Y CB -0.798 37.737 38.460 0.124 0.000 0.982 279 Y HN 0.305 nan 8.280 nan 0.000 0.515 280 Q N 0.527 120.484 119.800 0.262 0.000 2.124 280 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 280 Q C 2.343 178.425 176.000 0.138 0.000 0.977 280 Q CA 1.909 57.824 55.803 0.188 0.000 0.850 280 Q CB 0.053 28.873 28.738 0.137 0.000 0.901 280 Q HN 0.290 nan 8.270 nan 0.000 0.429 281 K N 0.666 121.103 120.400 0.061 0.000 2.057 281 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 281 K C 1.845 178.364 176.600 -0.135 0.000 1.050 281 K CA 1.642 57.943 56.287 0.022 0.000 0.935 281 K CB -0.439 32.106 32.500 0.075 0.000 0.715 281 K HN 0.699 nan 8.250 nan 0.000 0.439 282 E N -0.836 119.098 120.200 -0.443 0.000 2.204 282 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 282 E C 1.799 178.151 176.600 -0.412 0.000 0.989 282 E CA 1.264 57.225 56.400 -0.731 0.000 0.824 282 E CB -0.358 28.879 29.700 -0.771 0.000 0.756 282 E HN 0.448 nan 8.360 nan 0.000 0.477 283 F N 1.943 121.779 119.950 -0.190 0.000 2.163 283 F HA 0.015 4.542 4.527 -0.000 0.000 0.297 283 F C 2.300 178.227 175.800 0.212 0.000 1.094 283 F CA 1.351 59.306 58.000 -0.075 0.000 1.290 283 F CB -0.081 38.792 39.000 -0.212 0.000 1.017 283 F HN -0.031 nan 8.300 nan 0.000 0.483 284 E N -0.107 120.292 120.200 0.331 0.000 2.097 284 E HA -0.299 4.050 4.350 -0.000 0.000 0.196 284 E C 1.683 178.435 176.600 0.253 0.000 1.000 284 E CA 1.730 58.295 56.400 0.276 0.000 0.804 284 E CB -0.271 29.530 29.700 0.169 0.000 0.740 284 E HN 0.327 nan 8.360 nan 0.000 0.454 285 D N -0.252 120.258 120.400 0.184 0.000 2.117 285 D HA -0.164 4.475 4.640 -0.000 0.000 0.198 285 D C 1.587 178.011 176.300 0.206 0.000 0.982 285 D CA 0.687 54.827 54.000 0.234 0.000 0.828 285 D CB -0.126 40.918 40.800 0.407 0.000 0.967 285 D HN 0.084 nan 8.370 nan 0.000 0.464 286 F N -0.184 119.662 119.950 -0.173 0.000 2.171 286 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 286 F C 1.978 177.799 175.800 0.036 0.000 1.090 286 F CA 1.170 59.019 58.000 -0.250 0.000 1.293 286 F CB -0.656 37.981 39.000 -0.605 0.000 1.013 286 F HN 0.048 nan 8.300 nan 0.000 0.486 287 Y N 1.151 121.498 120.300 0.078 0.000 2.145 287 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 287 Y C 2.558 178.363 175.900 -0.158 0.000 1.145 287 Y CA 2.298 60.338 58.100 -0.100 0.000 1.148 287 Y CB -0.652 37.764 38.460 -0.073 0.000 0.981 287 Y HN 0.142 nan 8.280 nan 0.000 0.507 288 Q N -0.837 119.005 119.800 0.071 0.000 2.226 288 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 288 Q C 2.270 178.214 176.000 -0.094 0.000 0.975 288 Q CA 1.561 57.374 55.803 0.016 0.000 0.866 288 Q CB -0.102 28.703 28.738 0.111 0.000 0.915 288 Q HN 0.432 nan 8.270 nan 0.000 0.440 289 V N 0.258 120.104 119.914 -0.113 0.000 2.346 289 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 289 V C 2.268 178.206 176.094 -0.260 0.000 1.037 289 V CA 1.678 63.916 62.300 -0.103 0.000 1.029 289 V CB -0.316 31.530 31.823 0.039 0.000 0.663 289 V HN 0.359 nan 8.190 nan 0.000 0.454 290 V N -1.257 118.348 119.914 -0.514 0.000 2.788 290 V HA 0.179 4.299 4.120 -0.000 0.000 0.251 290 V C 1.990 177.784 176.094 -0.499 0.000 1.068 290 V CA 1.823 63.744 62.300 -0.632 0.000 1.090 290 V CB -0.002 31.175 31.823 -1.077 0.000 0.710 290 V HN 0.353 nan 8.190 nan 0.000 0.467 291 A N -0.444 122.035 122.820 -0.570 0.000 2.108 291 A HA 0.337 4.657 4.320 -0.000 0.000 0.206 291 A C 1.846 179.257 177.584 -0.289 0.000 1.212 291 A CA 0.657 52.397 52.037 -0.495 0.000 0.843 291 A CB 0.071 18.551 19.000 -0.867 0.000 0.902 291 A HN 0.568 nan 8.150 nan 0.000 0.477 292 E N -1.114 118.940 120.200 -0.244 0.000 2.603 292 E HA 0.299 4.649 4.350 -0.000 0.000 0.211 292 E C 0.858 177.419 176.600 -0.065 0.000 0.995 292 E CA 0.150 56.486 56.400 -0.107 0.000 0.990 292 E CB 0.415 30.090 29.700 -0.041 0.000 1.036 292 E HN 0.632 nan 8.360 nan 0.000 0.475 293 G N 2.802 111.553 108.800 -0.082 0.000 2.175 293 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.265 293 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.265 293 G C 0.349 175.239 174.900 -0.017 0.000 0.979 293 G CA 0.776 45.850 45.100 -0.043 0.000 0.663 293 G HN 0.240 nan 8.290 nan 0.000 0.533 294 K N 1.750 122.143 120.400 -0.012 0.000 2.447 294 K HA 0.314 4.634 4.320 -0.000 0.000 0.281 294 K C -1.516 175.105 176.600 0.036 0.000 1.031 294 K CA -1.245 55.055 56.287 0.022 0.000 1.019 294 K CB 0.612 33.139 32.500 0.046 0.000 0.918 294 K HN 0.125 nan 8.250 nan 0.000 0.476 295 P HA -0.073 nan 4.420 nan 0.000 0.267 295 P C -0.856 176.485 177.300 0.068 0.000 1.200 295 P CA -0.031 63.096 63.100 0.045 0.000 0.772 295 P CB 0.445 32.168 31.700 0.038 0.000 0.855 296 N N 1.454 120.192 118.700 0.064 0.000 3.124 296 N HA 0.098 4.838 4.740 -0.000 0.000 0.284 296 N C 0.959 176.481 175.510 0.020 0.000 1.209 296 N CA 0.439 53.530 53.050 0.067 0.000 1.149 296 N CB -0.927 37.599 38.487 0.066 0.000 1.434 296 N HN 0.443 nan 8.380 nan 0.000 0.529 297 D N 1.297 121.723 120.400 0.044 0.000 2.213 297 D HA 0.042 4.682 4.640 -0.000 0.000 0.205 297 D C 1.736 178.043 176.300 0.011 0.000 0.961 297 D CA 0.698 54.719 54.000 0.036 0.000 0.853 297 D CB -0.075 40.767 40.800 0.070 0.000 0.967 297 D HN 0.453 nan 8.370 nan 0.000 0.496 298 L N -1.100 120.130 121.223 0.012 0.000 2.537 298 L HA 0.340 4.679 4.340 -0.000 0.000 0.224 298 L C 2.525 179.311 176.870 -0.141 0.000 1.065 298 L CA 0.703 55.545 54.840 0.002 0.000 0.860 298 L CB 0.821 42.919 42.059 0.066 0.000 1.086 298 L HN 0.282 nan 8.230 nan 0.000 0.482 299 G N -0.365 108.108 108.800 -0.546 0.000 3.575 299 G HA2 0.052 4.012 3.960 -0.000 0.000 0.273 299 G HA3 0.052 4.012 3.960 -0.000 0.000 0.273 299 G C 0.428 174.923 174.900 -0.674 0.000 1.053 299 G CA 0.099 44.428 45.100 -1.285 0.000 0.803 299 G HN 0.216 nan 8.290 nan 0.000 0.528 300 S N 0.495 116.008 115.700 -0.312 0.000 2.549 300 S HA 0.314 4.784 4.470 -0.000 0.000 0.279 300 S C -1.205 173.330 174.600 -0.108 0.000 1.321 300 S CA -0.852 57.257 58.200 -0.151 0.000 1.054 300 S CB 2.206 65.361 63.200 -0.075 0.000 0.899 300 S HN -0.060 nan 8.310 nan 0.000 0.497 301 P HA -0.063 nan 4.420 nan 0.000 0.218 301 P C 1.491 178.767 177.300 -0.039 0.000 1.149 301 P CA 0.511 63.585 63.100 -0.043 0.000 0.817 301 P CB -0.071 31.620 31.700 -0.015 0.000 0.785 302 V N -0.000 119.895 119.914 -0.032 0.000 2.295 302 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 302 V C 2.557 178.631 176.094 -0.033 0.000 1.049 302 V CA 1.731 64.016 62.300 -0.025 0.000 1.024 302 V CB -1.160 30.654 31.823 -0.015 0.000 0.648 302 V HN 0.150 nan 8.190 nan 0.000 0.447 303 Q N 0.030 119.804 119.800 -0.043 0.000 2.084 303 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 303 Q C 2.430 178.394 176.000 -0.059 0.000 0.978 303 Q CA 1.980 57.754 55.803 -0.049 0.000 0.844 303 Q CB -0.670 28.036 28.738 -0.054 0.000 0.898 303 Q HN 0.659 nan 8.270 nan 0.000 0.426 304 A N 0.688 123.469 122.820 -0.064 0.000 1.969 304 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 304 A C 2.125 179.669 177.584 -0.067 0.000 1.169 304 A CA 0.961 52.956 52.037 -0.071 0.000 0.635 304 A CB -0.484 18.473 19.000 -0.071 0.000 0.810 304 A HN 0.302 nan 8.150 nan 0.000 0.445 305 L N -0.242 120.950 121.223 -0.051 0.000 2.056 305 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 305 L C 2.157 179.005 176.870 -0.037 0.000 1.078 305 L CA 2.083 56.898 54.840 -0.042 0.000 0.749 305 L CB -0.408 41.634 42.059 -0.029 0.000 0.901 305 L HN 0.304 nan 8.230 nan 0.000 0.433 306 K N -0.455 119.923 120.400 -0.036 0.000 2.147 306 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 306 K C 1.706 178.283 176.600 -0.038 0.000 1.049 306 K CA 1.422 57.691 56.287 -0.030 0.000 0.936 306 K CB -0.221 32.260 32.500 -0.032 0.000 0.722 306 K HN 0.394 nan 8.250 nan 0.000 0.446 307 D N 0.994 121.354 120.400 -0.066 0.000 2.084 307 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 307 D C 1.854 178.125 176.300 -0.047 0.000 0.990 307 D CA 0.897 54.843 54.000 -0.090 0.000 0.826 307 D CB -0.301 40.420 40.800 -0.132 0.000 0.971 307 D HN 0.022 nan 8.370 nan 0.000 0.453 308 L N 1.067 122.254 121.223 -0.059 0.000 2.083 308 L HA -0.078 4.261 4.340 -0.000 0.000 0.209 308 L C 2.148 178.999 176.870 -0.032 0.000 1.083 308 L CA 1.647 56.455 54.840 -0.053 0.000 0.752 308 L CB -0.829 41.194 42.059 -0.061 0.000 0.899 308 L HN -0.022 nan 8.230 nan 0.000 0.433 309 A N -0.978 121.830 122.820 -0.020 0.000 1.902 309 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 309 A C 2.274 179.841 177.584 -0.029 0.000 1.181 309 A CA 1.767 53.791 52.037 -0.021 0.000 0.623 309 A CB -1.183 17.812 19.000 -0.008 0.000 0.818 309 A HN 0.549 nan 8.150 nan 0.000 0.443 310 F N 0.942 120.800 119.950 -0.154 0.000 2.065 310 F HA -0.229 4.297 4.527 -0.000 0.000 0.298 310 F C 1.948 177.639 175.800 -0.181 0.000 1.112 310 F CA 1.953 59.823 58.000 -0.217 0.000 1.212 310 F CB -0.108 38.704 39.000 -0.313 0.000 0.975 310 F HN 0.162 nan 8.300 nan 0.000 0.476 311 I N 0.493 120.996 120.570 -0.113 0.000 2.353 311 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 311 I C 2.387 178.394 176.117 -0.183 0.000 1.119 311 I CA 1.502 62.699 61.300 -0.172 0.000 1.417 311 I CB -1.520 36.469 38.000 -0.019 0.000 1.078 311 I HN 0.350 nan 8.210 nan 0.000 0.421 312 E N 1.242 121.366 120.200 -0.126 0.000 2.077 312 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 312 E C 2.328 178.853 176.600 -0.125 0.000 0.989 312 E CA 1.438 57.777 56.400 -0.101 0.000 0.800 312 E CB 0.076 29.736 29.700 -0.066 0.000 0.746 312 E HN 0.413 nan 8.360 nan 0.000 0.452 313 A N 0.485 123.207 122.820 -0.163 0.000 1.883 313 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 313 A C 2.488 179.954 177.584 -0.196 0.000 1.186 313 A CA 1.602 53.541 52.037 -0.164 0.000 0.624 313 A CB -1.071 17.819 19.000 -0.184 0.000 0.822 313 A HN 0.550 nan 8.150 nan 0.000 0.444 314 C N -1.284 117.827 119.300 -0.316 0.000 2.411 314 C HA -0.054 4.406 4.460 -0.000 0.000 0.279 314 C C 2.736 177.634 174.990 -0.154 0.000 1.288 314 C CA 1.113 59.966 59.018 -0.276 0.000 1.764 314 C CB -1.238 26.270 27.740 -0.386 0.000 1.974 314 C HN 0.469 nan 8.230 nan 0.000 0.498 315 V N 0.400 120.236 119.914 -0.130 0.000 2.488 315 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 315 V C 2.492 178.549 176.094 -0.061 0.000 1.046 315 V CA 1.590 63.841 62.300 -0.082 0.000 1.053 315 V CB -0.591 31.187 31.823 -0.074 0.000 0.679 315 V HN 0.484 nan 8.190 nan 0.000 0.458 316 R N -0.103 120.359 120.500 -0.064 0.000 2.148 316 R HA -0.086 4.254 4.340 -0.000 0.000 0.223 316 R C 2.616 178.895 176.300 -0.035 0.000 1.088 316 R CA 1.214 57.288 56.100 -0.043 0.000 0.985 316 R CB -0.417 29.859 30.300 -0.039 0.000 0.880 316 R HN 0.494 nan 8.270 nan 0.000 0.451 317 S N 0.957 116.630 115.700 -0.045 0.000 2.359 317 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 317 S C 1.336 175.928 174.600 -0.014 0.000 1.039 317 S CA 1.448 59.630 58.200 -0.030 0.000 1.042 317 S CB -0.233 62.946 63.200 -0.036 0.000 0.915 317 S HN 0.471 nan 8.310 nan 0.000 0.439 318 A N -0.738 122.075 122.820 -0.011 0.000 2.799 318 A HA -0.017 4.303 4.320 -0.000 0.000 0.287 318 A C 1.824 179.413 177.584 0.007 0.000 1.484 318 A CA 1.476 53.513 52.037 0.000 0.000 0.813 318 A CB -2.336 16.663 19.000 -0.002 0.000 1.009 318 A HN 2.113 nan 8.150 nan 0.000 0.545 319 G N -2.287 106.521 108.800 0.012 0.000 2.241 319 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.244 319 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.244 319 G C 0.043 174.949 174.900 0.010 0.000 0.998 319 G CA 0.692 45.804 45.100 0.021 0.000 0.621 319 G HN 1.282 nan 8.290 nan 0.000 0.519 320 N N 0.402 119.100 118.700 -0.003 0.000 2.467 320 N HA 0.457 5.197 4.740 -0.000 0.000 0.262 320 N C 0.119 175.610 175.510 -0.031 0.000 1.234 320 N CA -0.193 52.845 53.050 -0.019 0.000 0.952 320 N CB 0.642 39.120 38.487 -0.014 0.000 1.158 320 N HN 0.297 nan 8.380 nan 0.000 0.463 321 K N 1.245 121.595 120.400 -0.083 0.000 2.349 321 K HA 0.209 4.529 4.320 -0.000 0.000 0.289 321 K C -1.345 175.182 176.600 -0.121 0.000 1.064 321 K CA -0.264 55.925 56.287 -0.164 0.000 0.947 321 K CB 0.239 32.514 32.500 -0.375 0.000 1.007 321 K HN 0.226 nan 8.250 nan 0.000 0.478 322 V N 6.306 126.176 119.914 -0.073 0.000 2.384 322 V HA 0.290 4.410 4.120 -0.000 0.000 0.287 322 V C -0.573 175.494 176.094 -0.045 0.000 1.020 322 V CA -0.805 61.482 62.300 -0.022 0.000 0.850 322 V CB 0.807 32.625 31.823 -0.009 0.000 0.987 322 V HN 0.586 nan 8.190 nan 0.000 0.436 323 F N 3.884 123.896 119.950 0.104 0.000 2.438 323 F HA 0.224 4.751 4.527 -0.000 0.000 0.360 323 F C 1.455 177.299 175.800 0.074 0.000 1.118 323 F CA -0.023 58.054 58.000 0.128 0.000 1.164 323 F CB 1.147 40.203 39.000 0.093 0.000 1.131 323 F HN 0.307 nan 8.300 nan 0.000 0.527 324 V N 1.828 121.857 119.914 0.191 0.000 2.324 324 V HA -0.347 3.773 4.120 -0.000 0.000 0.250 324 V C 2.329 178.484 176.094 0.101 0.000 1.060 324 V CA 2.296 64.655 62.300 0.098 0.000 1.042 324 V CB -0.861 30.995 31.823 0.056 0.000 0.650 324 V HN 0.907 nan 8.190 nan 0.000 0.450 325 S N 1.468 117.247 115.700 0.133 0.000 2.402 325 S HA -0.262 4.208 4.470 -0.000 0.000 0.233 325 S C 2.118 176.761 174.600 0.072 0.000 1.030 325 S CA 1.919 60.173 58.200 0.090 0.000 1.003 325 S CB -0.874 62.381 63.200 0.090 0.000 0.813 325 S HN 0.813 nan 8.310 nan 0.000 0.477 326 S N 1.166 116.924 115.700 0.098 0.000 2.440 326 S HA 0.015 4.485 4.470 -0.000 0.000 0.238 326 S C 1.567 176.193 174.600 0.044 0.000 1.010 326 S CA 0.952 59.193 58.200 0.068 0.000 0.972 326 S CB -0.616 62.641 63.200 0.095 0.000 0.774 326 S HN 0.424 nan 8.310 nan 0.000 0.501 327 L N 0.306 121.553 121.223 0.040 0.000 2.446 327 L HA 0.464 4.804 4.340 -0.000 0.000 0.219 327 L C 0.776 177.653 176.870 0.012 0.000 1.116 327 L CA 0.689 55.540 54.840 0.018 0.000 0.844 327 L CB -0.367 41.696 42.059 0.006 0.000 0.970 327 L HN 0.355 nan 8.230 nan 0.000 0.457 328 L N 0.000 121.234 121.223 0.018 0.000 2.949 328 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 328 L CA 0.000 54.847 54.840 0.012 0.000 0.813 328 L CB 0.000 42.068 42.059 0.014 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502