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 1gc0_1_B DATA FIRST_RESID 7 DATA SEQUENCE LPGFATRAIH HGYDPQDHGG ALVPPVYQTA TFTFPTVEXX XXXXXXXXXX DATA SEQUENCE XXXXXXSNPT LNLLEARMAS LEGGEAGLAL ASGMGAITST LWTLLRPGDE DATA SEQUENCE VLLGNTLYGC TFAFLHHGIG EFGVKLRHVD MADLQALEAA MTPATRVIYF DATA SEQUENCE ESPANPNMHM ADIAGVAKIA RKHGATVVVD NTYCTPYLQR PLELGADLVV DATA SEQUENCE HSATXYLSGH GDITAGIVVG SQALVDRIRL QGLKDMTGAV LSPHDAALLM DATA SEQUENCE RGIKTLNLRM DRHCANAQVL AEFLARQPQV ELIHYPXXXX XXXXXXXXXX DATA SEQUENCE XXXPGGMIAF ELKGGIGAGR RFMNALQLFS RAVSLGDAES LAQHPASMTH DATA SEQUENCE SSYTPEERAH YGISEGLVRL SVGLEDIDDL LADVQQALKA SA 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.896 176.870 0.044 0.000 1.165 7 L CA 0.000 54.862 54.840 0.036 0.000 0.813 7 L CB 0.000 42.079 42.059 0.034 0.000 0.961 8 P HA 0.468 nan 4.420 nan 0.000 0.269 8 P C 0.013 177.355 177.300 0.070 0.000 1.217 8 P CA 0.039 63.172 63.100 0.055 0.000 0.783 8 P CB 0.451 32.187 31.700 0.060 0.000 0.898 9 G N -0.017 108.835 108.800 0.087 0.000 2.636 9 G HA2 0.017 4.043 3.960 0.110 0.000 0.246 9 G HA3 0.017 4.043 3.960 0.110 0.000 0.246 9 G C 0.473 175.468 174.900 0.158 0.000 1.216 9 G CA -0.527 44.650 45.100 0.129 0.000 0.854 9 G HN 0.510 nan 8.290 nan 0.000 0.572 10 F N 1.791 121.786 119.950 0.076 0.000 2.065 10 F HA -0.182 4.411 4.527 0.110 0.000 0.298 10 F C 2.739 178.582 175.800 0.072 0.000 1.112 10 F CA 2.604 60.656 58.000 0.086 0.000 1.212 10 F CB -0.132 38.957 39.000 0.148 0.000 0.975 10 F HN 0.411 nan 8.300 nan 0.000 0.476 11 A N -0.691 122.324 122.820 0.325 0.000 1.940 11 A HA -0.197 4.189 4.320 0.110 0.000 0.219 11 A C 2.151 179.784 177.584 0.081 0.000 1.176 11 A CA 2.327 54.472 52.037 0.182 0.000 0.631 11 A CB -1.426 17.671 19.000 0.161 0.000 0.814 11 A HN 0.473 nan 8.150 nan 0.000 0.446 12 T N -0.322 114.296 114.554 0.107 0.000 2.708 12 T HA -0.137 4.279 4.350 0.110 0.000 0.266 12 T C 2.051 176.830 174.700 0.131 0.000 1.037 12 T CA 1.573 63.762 62.100 0.149 0.000 1.146 12 T CB -0.236 68.710 68.868 0.129 0.000 0.865 12 T HN 0.530 nan 8.240 nan 0.000 0.435 13 R N 0.995 121.514 120.500 0.032 0.000 2.115 13 R HA 0.113 4.519 4.340 0.110 0.000 0.230 13 R C 2.714 178.970 176.300 -0.072 0.000 1.111 13 R CA 1.073 57.176 56.100 0.006 0.000 0.976 13 R CB -0.374 29.862 30.300 -0.107 0.000 0.870 13 R HN 0.341 nan 8.270 nan 0.000 0.445 14 A N 0.530 123.228 122.820 -0.203 0.000 2.121 14 A HA -0.063 4.323 4.320 0.110 0.000 0.218 14 A C 1.896 179.411 177.584 -0.116 0.000 1.154 14 A CA 1.062 52.972 52.037 -0.211 0.000 0.679 14 A CB -0.182 18.673 19.000 -0.241 0.000 0.795 14 A HN 0.204 nan 8.150 nan 0.000 0.458 15 I N -2.781 117.730 120.570 -0.099 0.000 3.339 15 I HA 0.057 4.293 4.170 0.110 0.000 0.285 15 I C 1.939 177.875 176.117 -0.302 0.000 1.201 15 I CA 0.427 61.599 61.300 -0.213 0.000 1.434 15 I CB 0.044 37.880 38.000 -0.273 0.000 1.152 15 I HN 0.320 nan 8.210 nan 0.000 0.443 16 H N -1.730 117.361 119.070 0.035 0.000 2.927 16 H HA 0.162 4.786 4.556 0.113 0.000 0.255 16 H C 0.264 175.637 175.328 0.075 0.000 0.974 16 H CA -0.165 55.924 56.048 0.069 0.000 1.199 16 H CB 0.056 29.852 29.762 0.056 0.000 1.447 16 H HN 0.190 nan 8.280 nan 0.000 0.467 17 H N 0.870 120.008 119.070 0.114 0.000 3.167 17 H HA 0.098 4.719 4.556 0.109 0.000 0.306 17 H C 1.350 176.723 175.328 0.076 0.000 0.965 17 H CA 1.753 57.840 56.048 0.065 0.000 1.408 17 H CB 0.022 29.784 29.762 -0.000 0.000 1.406 17 H HN 0.695 nan 8.280 nan 0.000 0.576 18 G N 3.157 111.601 108.800 -0.592 0.000 2.199 18 G HA2 -0.303 3.723 3.960 0.110 0.000 0.254 18 G HA3 -0.303 3.723 3.960 0.110 0.000 0.254 18 G C -0.152 174.746 174.900 -0.003 0.000 0.982 18 G CA 0.359 45.276 45.100 -0.304 0.000 0.632 18 G HN 0.759 nan 8.290 nan 0.000 0.529 19 Y N 1.099 121.354 120.300 -0.076 0.000 2.364 19 Y HA 0.594 5.214 4.550 0.118 0.000 0.340 19 Y C -1.130 174.793 175.900 0.039 0.000 0.975 19 Y CA -0.977 57.126 58.100 0.006 0.000 1.089 19 Y CB 2.101 40.568 38.460 0.012 0.000 1.192 19 Y HN 0.064 nan 8.280 nan 0.000 0.454 20 D N 7.751 127.745 120.400 -0.677 0.000 2.542 20 D HA 0.345 5.051 4.640 0.110 0.000 0.252 20 D C -2.300 173.556 176.300 -0.739 0.000 1.222 20 D CA -2.561 51.127 54.000 -0.519 0.000 0.895 20 D CB 2.443 43.091 40.800 -0.254 0.000 1.207 20 D HN 0.264 nan 8.370 nan 0.000 0.558 21 P HA -0.182 nan 4.420 nan 0.000 0.218 21 P C 1.271 178.499 177.300 -0.120 0.000 1.146 21 P CA 1.001 63.943 63.100 -0.264 0.000 0.820 21 P CB 0.364 32.048 31.700 -0.026 0.000 0.778 22 Q N -0.482 119.233 119.800 -0.142 0.000 2.226 22 Q HA -0.166 4.240 4.340 0.110 0.000 0.204 22 Q C 1.068 176.996 176.000 -0.119 0.000 0.975 22 Q CA 1.524 57.269 55.803 -0.097 0.000 0.866 22 Q CB -0.835 27.848 28.738 -0.093 0.000 0.915 22 Q HN 0.420 nan 8.270 nan 0.000 0.440 23 D N -0.898 119.386 120.400 -0.193 0.000 2.340 23 D HA -0.025 4.681 4.640 0.110 0.000 0.220 23 D C 0.032 176.002 176.300 -0.550 0.000 1.039 23 D CA 0.483 54.288 54.000 -0.325 0.000 0.866 23 D CB 0.247 40.828 40.800 -0.366 0.000 0.913 23 D HN 0.217 nan 8.370 nan 0.000 0.523 24 H N -0.936 118.155 119.070 0.036 0.000 2.716 24 H HA 0.312 4.937 4.556 0.115 0.000 0.230 24 H C 1.051 176.440 175.328 0.103 0.000 1.401 24 H CA -0.068 56.062 56.048 0.137 0.000 1.168 24 H CB 0.637 30.573 29.762 0.291 0.000 1.935 24 H HN 0.081 nan 8.280 nan 0.000 0.538 25 G N 0.728 109.589 108.800 0.102 0.000 2.187 25 G HA2 -0.329 3.697 3.960 0.110 0.000 0.261 25 G HA3 -0.329 3.697 3.960 0.110 0.000 0.261 25 G C 1.303 176.246 174.900 0.072 0.000 1.000 25 G CA 0.813 45.958 45.100 0.075 0.000 0.718 25 G HN 1.068 nan 8.290 nan 0.000 0.519 26 G N -1.721 107.123 108.800 0.073 0.000 2.159 26 G HA2 0.161 4.187 3.960 0.110 0.000 0.256 26 G HA3 0.161 4.187 3.960 0.110 0.000 0.256 26 G C 0.812 175.774 174.900 0.104 0.000 0.977 26 G CA 1.135 46.273 45.100 0.063 0.000 0.652 26 G HN 2.322 nan 8.290 nan 0.000 0.531 27 A N 0.030 122.946 122.820 0.160 0.000 2.524 27 A HA 0.642 5.028 4.320 0.110 0.000 0.250 27 A C 1.586 179.309 177.584 0.232 0.000 1.078 27 A CA 0.575 52.713 52.037 0.169 0.000 0.761 27 A CB 0.186 19.289 19.000 0.172 0.000 1.012 27 A HN 0.729 nan 8.150 nan 0.000 0.500 28 L N 2.894 124.207 121.223 0.150 0.000 2.046 28 L HA -0.085 4.321 4.340 0.110 0.000 0.208 28 L C 0.532 177.485 176.870 0.139 0.000 1.077 28 L CA 0.918 55.855 54.840 0.162 0.000 0.747 28 L CB -0.305 41.805 42.059 0.085 0.000 0.896 28 L HN 0.508 nan 8.230 nan 0.000 0.432 29 V N 0.178 120.106 119.914 0.023 0.000 2.439 29 V HA 0.241 4.427 4.120 0.110 0.000 0.282 29 V C -2.123 173.847 176.094 -0.207 0.000 1.039 29 V CA -1.648 60.577 62.300 -0.126 0.000 0.913 29 V CB 1.119 32.879 31.823 -0.105 0.000 0.983 29 V HN -0.002 nan 8.190 nan 0.000 0.460 30 P HA 0.181 nan 4.420 nan 0.000 0.264 30 P C -2.542 174.623 177.300 -0.226 0.000 1.193 30 P CA -0.691 62.066 63.100 -0.571 0.000 0.763 30 P CB -0.151 31.021 31.700 -0.880 0.000 0.810 31 P HA 0.037 nan 4.420 nan 0.000 0.269 31 P C -0.742 176.496 177.300 -0.104 0.000 1.209 31 P CA 0.022 63.058 63.100 -0.108 0.000 0.776 31 P CB 0.405 32.034 31.700 -0.118 0.000 0.876 32 V N 3.890 123.735 119.914 -0.116 0.000 2.385 32 V HA 0.067 4.253 4.120 0.110 0.000 0.269 32 V C -0.144 175.905 176.094 -0.074 0.000 1.043 32 V CA -0.162 62.115 62.300 -0.038 0.000 0.906 32 V CB -0.493 31.314 31.823 -0.027 0.000 0.995 32 V HN 0.429 nan 8.190 nan 0.000 0.467 33 Y N 3.297 123.613 120.300 0.027 0.000 2.623 33 Y HA 0.243 4.861 4.550 0.112 0.000 0.341 33 Y C 1.082 177.003 175.900 0.035 0.000 1.292 33 Y CA -0.191 57.947 58.100 0.062 0.000 1.840 33 Y CB -0.005 38.565 38.460 0.183 0.000 1.865 33 Y HN 0.633 nan 8.280 nan 0.000 0.440 34 Q N 2.050 121.881 119.800 0.052 0.000 2.837 34 Q HA 0.156 4.562 4.340 0.110 0.000 0.235 34 Q C -0.456 175.535 176.000 -0.015 0.000 1.348 34 Q CA 0.063 55.888 55.803 0.037 0.000 0.990 34 Q CB 0.086 28.835 28.738 0.018 0.000 1.570 34 Q HN 0.405 nan 8.270 nan 0.000 0.575 35 T N 0.278 114.818 114.554 -0.023 0.000 2.952 35 T HA 0.656 5.072 4.350 0.110 0.000 0.305 35 T C 0.259 174.902 174.700 -0.095 0.000 1.064 35 T CA 0.042 62.065 62.100 -0.129 0.000 1.008 35 T CB 1.227 69.901 68.868 -0.324 0.000 1.078 35 T HN 0.373 nan 8.240 nan 0.000 0.459 36 A N 3.365 126.144 122.820 -0.068 0.000 2.021 36 A HA 0.377 4.763 4.320 0.110 0.000 0.216 36 A C 0.973 178.567 177.584 0.015 0.000 1.163 36 A CA 0.788 52.824 52.037 -0.003 0.000 0.676 36 A CB -0.105 18.896 19.000 0.003 0.000 0.818 36 A HN 0.766 nan 8.150 nan 0.000 0.453 37 T N -1.512 112.992 114.554 -0.083 0.000 2.896 37 T HA 0.661 5.077 4.350 0.110 0.000 0.297 37 T C -1.177 173.389 174.700 -0.223 0.000 1.108 37 T CA -0.341 61.753 62.100 -0.011 0.000 1.004 37 T CB 1.430 70.316 68.868 0.030 0.000 1.159 37 T HN 0.065 nan 8.240 nan 0.000 0.499 38 F N 0.924 120.904 119.950 0.049 0.000 2.593 38 F HA 0.539 5.132 4.527 0.110 0.000 0.320 38 F C 1.083 176.917 175.800 0.056 0.000 1.060 38 F CA -0.999 57.030 58.000 0.048 0.000 0.940 38 F CB 1.319 40.329 39.000 0.018 0.000 1.268 38 F HN 0.640 nan 8.300 nan 0.000 0.475 39 T N -1.040 113.659 114.554 0.241 0.000 2.937 39 T HA 0.133 4.549 4.350 0.110 0.000 0.316 39 T C -0.364 174.458 174.700 0.203 0.000 1.079 39 T CA -0.314 61.900 62.100 0.190 0.000 1.131 39 T CB 0.220 69.178 68.868 0.150 0.000 1.000 39 T HN 0.352 nan 8.240 nan 0.000 0.549 40 F N 3.575 123.570 119.950 0.075 0.000 2.484 40 F HA 0.374 4.967 4.527 0.110 0.000 0.360 40 F C -1.706 174.119 175.800 0.042 0.000 1.101 40 F CA -2.010 56.024 58.000 0.056 0.000 1.251 40 F CB -0.072 38.952 39.000 0.039 0.000 1.132 40 F HN 0.488 nan 8.300 nan 0.000 0.570 41 P HA -0.005 nan 4.420 nan 0.000 0.263 41 P C 0.310 177.665 177.300 0.091 0.000 1.175 41 P CA 0.404 63.430 63.100 -0.124 0.000 0.761 41 P CB 0.584 32.109 31.700 -0.292 0.000 0.794 42 T N 0.536 115.132 114.554 0.070 0.000 3.014 42 T HA -0.033 4.383 4.350 0.110 0.000 0.263 42 T C 1.042 175.783 174.700 0.069 0.000 1.078 42 T CA 0.474 62.627 62.100 0.089 0.000 1.135 42 T CB -0.289 68.614 68.868 0.058 0.000 0.895 42 T HN 0.273 nan 8.240 nan 0.000 0.480 43 V N 1.294 121.228 119.914 0.034 0.000 3.078 43 V HA -0.238 3.949 4.120 0.110 0.000 0.168 43 V C 0.205 176.313 176.094 0.024 0.000 0.466 43 V CA 1.776 64.090 62.300 0.022 0.000 1.138 43 V CB -1.998 29.849 31.823 0.039 0.000 1.308 43 V HN 0.702 nan 8.190 nan 0.000 1.101 64 N N 2.002 120.497 118.700 -0.342 0.000 2.411 64 N HA 0.455 5.261 4.740 0.110 0.000 0.259 64 N C -1.766 173.618 175.510 -0.210 0.000 1.103 64 N CA -2.121 50.817 53.050 -0.186 0.000 0.954 64 N CB 1.089 39.651 38.487 0.126 0.000 1.085 64 N HN 0.319 nan 8.380 nan 0.000 0.485 65 P HA -0.135 nan 4.420 nan 0.000 0.217 65 P C 0.728 177.941 177.300 -0.146 0.000 1.148 65 P CA 1.260 64.161 63.100 -0.332 0.000 0.828 65 P CB 0.270 31.572 31.700 -0.663 0.000 0.783 66 T N -0.691 113.839 114.554 -0.040 0.000 2.770 66 T HA -0.042 4.374 4.350 0.110 0.000 0.263 66 T C 1.712 176.409 174.700 -0.005 0.000 1.039 66 T CA 1.002 63.118 62.100 0.027 0.000 1.142 66 T CB -0.788 68.150 68.868 0.117 0.000 0.868 66 T HN 0.065 nan 8.240 nan 0.000 0.435 67 L N 1.141 122.366 121.223 0.004 0.000 2.056 67 L HA -0.070 4.336 4.340 0.110 0.000 0.207 67 L C 2.552 179.410 176.870 -0.020 0.000 1.078 67 L CA 0.847 55.686 54.840 -0.002 0.000 0.749 67 L CB -0.596 41.469 42.059 0.009 0.000 0.901 67 L HN 0.198 nan 8.230 nan 0.000 0.433 68 N N 0.294 118.969 118.700 -0.043 0.000 2.104 68 N HA -0.197 4.610 4.740 0.110 0.000 0.190 68 N C 1.791 177.292 175.510 -0.014 0.000 1.024 68 N CA 1.185 54.211 53.050 -0.041 0.000 0.853 68 N CB -0.369 38.075 38.487 -0.073 0.000 1.008 68 N HN 0.170 nan 8.380 nan 0.000 0.424 69 L N 1.001 122.214 121.223 -0.016 0.000 2.027 69 L HA -0.033 4.373 4.340 0.110 0.000 0.206 69 L C 2.085 178.959 176.870 0.006 0.000 1.074 69 L CA 1.173 56.015 54.840 0.004 0.000 0.745 69 L CB -0.915 41.133 42.059 -0.018 0.000 0.898 69 L HN 0.101 nan 8.230 nan 0.000 0.433 70 L N -0.275 120.940 121.223 -0.014 0.000 2.042 70 L HA -0.214 4.192 4.340 0.110 0.000 0.210 70 L C 2.311 179.180 176.870 -0.001 0.000 1.076 70 L CA 1.907 56.737 54.840 -0.016 0.000 0.749 70 L CB -0.783 41.264 42.059 -0.021 0.000 0.893 70 L HN 0.419 nan 8.230 nan 0.000 0.432 71 E N -0.244 119.959 120.200 0.005 0.000 2.077 71 E HA -0.191 4.225 4.350 0.110 0.000 0.193 71 E C 2.196 178.812 176.600 0.027 0.000 0.989 71 E CA 1.197 57.604 56.400 0.011 0.000 0.800 71 E CB -0.370 29.333 29.700 0.006 0.000 0.746 71 E HN 0.680 nan 8.360 nan 0.000 0.452 72 A N 1.331 124.181 122.820 0.050 0.000 1.898 72 A HA -0.186 4.200 4.320 0.110 0.000 0.216 72 A C 2.100 179.777 177.584 0.155 0.000 1.181 72 A CA 1.496 53.599 52.037 0.109 0.000 0.620 72 A CB -0.392 18.686 19.000 0.130 0.000 0.819 72 A HN 0.065 nan 8.150 nan 0.000 0.442 73 R N -1.670 118.913 120.500 0.139 0.000 2.075 73 R HA -0.098 4.308 4.340 0.110 0.000 0.232 73 R C 2.077 178.348 176.300 -0.049 0.000 1.126 73 R CA 1.828 57.984 56.100 0.093 0.000 0.963 73 R CB -0.279 30.052 30.300 0.051 0.000 0.858 73 R HN 0.420 nan 8.270 nan 0.000 0.435 74 M N 0.146 119.725 119.600 -0.034 0.000 2.175 74 M HA 0.005 4.551 4.480 0.110 0.000 0.264 74 M C 1.962 178.237 176.300 -0.040 0.000 1.063 74 M CA 1.712 56.982 55.300 -0.050 0.000 1.119 74 M CB -0.134 32.448 32.600 -0.031 0.000 1.377 74 M HN 0.271 nan 8.290 nan 0.000 0.415 75 A N -1.573 121.229 122.820 -0.029 0.000 1.902 75 A HA -0.169 4.217 4.320 0.110 0.000 0.217 75 A C 2.306 179.838 177.584 -0.087 0.000 1.181 75 A CA 2.142 54.162 52.037 -0.029 0.000 0.623 75 A CB -1.314 17.681 19.000 -0.008 0.000 0.818 75 A HN 0.528 nan 8.150 nan 0.000 0.443 76 S N -0.353 115.227 115.700 -0.199 0.000 2.370 76 S HA -0.120 4.416 4.470 0.110 0.000 0.226 76 S C 1.929 176.398 174.600 -0.219 0.000 1.033 76 S CA 1.550 59.539 58.200 -0.351 0.000 1.011 76 S CB -0.517 62.163 63.200 -0.868 0.000 0.852 76 S HN 0.488 nan 8.310 nan 0.000 0.457 77 L N 0.791 121.896 121.223 -0.198 0.000 2.141 77 L HA 0.018 4.424 4.340 0.110 0.000 0.209 77 L C 2.445 179.361 176.870 0.077 0.000 1.094 77 L CA 1.081 55.837 54.840 -0.138 0.000 0.763 77 L CB -0.404 41.528 42.059 -0.212 0.000 0.908 77 L HN 0.301 nan 8.230 nan 0.000 0.437 78 E N 0.066 120.296 120.200 0.049 0.000 2.479 78 E HA 0.049 4.465 4.350 0.110 0.000 0.193 78 E C 1.323 177.953 176.600 0.051 0.000 1.049 78 E CA 0.684 57.137 56.400 0.089 0.000 0.870 78 E CB 0.442 30.202 29.700 0.100 0.000 0.944 78 E HN 0.469 nan 8.360 nan 0.000 0.492 79 G N 1.355 110.164 108.800 0.015 0.000 2.176 79 G HA2 -0.241 3.785 3.960 0.110 0.000 0.252 79 G HA3 -0.241 3.785 3.960 0.110 0.000 0.252 79 G C 0.492 175.392 174.900 0.001 0.000 1.024 79 G CA 0.283 45.386 45.100 0.003 0.000 0.755 79 G HN 0.458 nan 8.290 nan 0.000 0.507 80 G N -1.519 107.279 108.800 -0.003 0.000 2.509 80 G HA2 0.644 4.670 3.960 0.110 0.000 0.328 80 G HA3 0.644 4.670 3.960 0.110 0.000 0.328 80 G C 0.466 175.364 174.900 -0.003 0.000 1.194 80 G CA 0.479 45.580 45.100 0.002 0.000 0.967 80 G HN 0.343 nan 8.290 nan 0.000 0.488 81 E N -0.657 119.546 120.200 0.005 0.000 2.112 81 E HA 0.290 4.706 4.350 0.110 0.000 0.190 81 E C 0.991 177.598 176.600 0.012 0.000 0.979 81 E CA 0.901 57.306 56.400 0.008 0.000 0.814 81 E CB 0.158 29.864 29.700 0.009 0.000 0.762 81 E HN 0.562 nan 8.360 nan 0.000 0.460 82 A N -0.272 122.555 122.820 0.012 0.000 2.556 82 A HA 0.713 5.099 4.320 0.110 0.000 0.294 82 A C -0.329 177.264 177.584 0.015 0.000 1.091 82 A CA -0.270 51.775 52.037 0.013 0.000 0.704 82 A CB 1.951 20.957 19.000 0.010 0.000 1.300 82 A HN 0.207 nan 8.150 nan 0.000 0.406 83 G N -0.793 108.017 108.800 0.016 0.000 2.569 83 G HA2 0.687 4.713 3.960 0.110 0.000 0.300 83 G HA3 0.687 4.713 3.960 0.110 0.000 0.300 83 G C -1.901 173.008 174.900 0.016 0.000 1.269 83 G CA -0.524 44.588 45.100 0.020 0.000 0.959 83 G HN 1.308 nan 8.290 nan 0.000 0.478 84 L N 0.623 121.858 121.223 0.021 0.000 2.464 84 L HA 0.830 5.236 4.340 0.110 0.000 0.266 84 L C -0.166 176.717 176.870 0.021 0.000 0.965 84 L CA -0.688 54.162 54.840 0.017 0.000 0.833 84 L CB 1.828 43.898 42.059 0.018 0.000 1.296 84 L HN 0.886 nan 8.230 nan 0.000 0.405 85 A N 5.332 128.162 122.820 0.016 0.000 2.305 85 A HA 0.845 5.231 4.320 0.110 0.000 0.322 85 A C -1.327 176.269 177.584 0.020 0.000 1.187 85 A CA -0.491 51.557 52.037 0.018 0.000 0.825 85 A CB 0.659 19.667 19.000 0.013 0.000 1.164 85 A HN 0.580 nan 8.150 nan 0.000 0.498 86 L N 0.929 122.165 121.223 0.022 0.000 2.283 86 L HA 0.576 4.982 4.340 0.110 0.000 0.259 86 L C 1.549 178.431 176.870 0.021 0.000 1.027 86 L CA -0.083 54.768 54.840 0.020 0.000 0.828 86 L CB 1.028 43.097 42.059 0.016 0.000 1.380 86 L HN 0.813 nan 8.230 nan 0.000 0.425 87 A N 0.809 123.640 122.820 0.019 0.000 2.070 87 A HA 0.051 4.437 4.320 0.110 0.000 0.220 87 A C 0.839 178.436 177.584 0.021 0.000 1.159 87 A CA 1.680 53.730 52.037 0.021 0.000 0.656 87 A CB -0.233 18.779 19.000 0.019 0.000 0.800 87 A HN 0.842 nan 8.150 nan 0.000 0.453 88 S N -5.163 110.547 115.700 0.017 0.000 2.611 88 S HA 0.507 5.043 4.470 0.110 0.000 0.268 88 S C 0.916 175.524 174.600 0.012 0.000 1.156 88 S CA 0.073 58.283 58.200 0.018 0.000 0.817 88 S CB 0.735 63.947 63.200 0.021 0.000 1.122 88 S HN 0.781 nan 8.310 nan 0.000 0.466 89 G N 0.641 109.447 108.800 0.010 0.000 2.418 89 G HA2 -0.100 3.926 3.960 0.110 0.000 0.217 89 G HA3 -0.100 3.926 3.960 0.110 0.000 0.217 89 G C 1.165 176.065 174.900 -0.000 0.000 1.158 89 G CA 1.046 46.148 45.100 0.003 0.000 0.771 89 G HN 0.546 nan 8.290 nan 0.000 0.545 90 M N 1.148 120.753 119.600 0.008 0.000 2.213 90 M HA 0.009 4.555 4.480 0.110 0.000 0.263 90 M C 2.788 179.030 176.300 -0.096 0.000 1.062 90 M CA 1.200 56.483 55.300 -0.029 0.000 1.105 90 M CB -1.479 31.121 32.600 0.001 0.000 1.385 90 M HN 0.284 nan 8.290 nan 0.000 0.417 91 G N -0.282 108.489 108.800 -0.048 0.000 2.408 91 G HA2 -0.039 3.987 3.960 0.110 0.000 0.217 91 G HA3 -0.039 3.987 3.960 0.110 0.000 0.217 91 G C 1.660 176.537 174.900 -0.039 0.000 1.150 91 G CA 1.071 46.145 45.100 -0.044 0.000 0.776 91 G HN 0.534 nan 8.290 nan 0.000 0.542 92 A N 0.774 123.580 122.820 -0.022 0.000 1.873 92 A HA 0.111 4.497 4.320 0.110 0.000 0.215 92 A C 2.386 179.957 177.584 -0.021 0.000 1.186 92 A CA 1.169 53.204 52.037 -0.004 0.000 0.616 92 A CB -0.315 18.695 19.000 0.018 0.000 0.823 92 A HN 0.353 nan 8.150 nan 0.000 0.442 93 I N 0.333 120.873 120.570 -0.049 0.000 2.142 93 I HA -0.242 3.994 4.170 0.110 0.000 0.240 93 I C 2.922 178.923 176.117 -0.194 0.000 1.078 93 I CA 1.906 63.158 61.300 -0.080 0.000 1.343 93 I CB -0.749 37.207 38.000 -0.073 0.000 1.046 93 I HN 0.541 nan 8.210 nan 0.000 0.405 94 T N -2.066 112.254 114.554 -0.391 0.000 2.746 94 T HA -0.133 4.283 4.350 0.110 0.000 0.267 94 T C 2.003 176.646 174.700 -0.095 0.000 1.039 94 T CA 1.621 63.357 62.100 -0.607 0.000 1.142 94 T CB -0.629 67.809 68.868 -0.717 0.000 0.866 94 T HN 0.186 nan 8.240 nan 0.000 0.444 95 S N 1.231 116.938 115.700 0.013 0.000 2.383 95 S HA -0.099 4.437 4.470 0.110 0.000 0.229 95 S C 2.297 176.957 174.600 0.099 0.000 1.030 95 S CA 1.629 59.894 58.200 0.109 0.000 1.002 95 S CB -0.864 62.368 63.200 0.053 0.000 0.829 95 S HN 0.693 nan 8.310 nan 0.000 0.467 96 T N 2.736 117.314 114.554 0.041 0.000 2.732 96 T HA 0.100 4.516 4.350 0.110 0.000 0.261 96 T C 1.776 176.503 174.700 0.046 0.000 1.040 96 T CA 0.895 63.021 62.100 0.043 0.000 1.145 96 T CB -0.371 68.517 68.868 0.034 0.000 0.866 96 T HN 0.252 nan 8.240 nan 0.000 0.427 97 L N -1.006 120.221 121.223 0.005 0.000 2.093 97 L HA -0.036 4.370 4.340 0.110 0.000 0.208 97 L C 2.435 179.318 176.870 0.020 0.000 1.085 97 L CA 1.309 56.130 54.840 -0.033 0.000 0.755 97 L CB -0.553 41.459 42.059 -0.079 0.000 0.904 97 L HN 0.386 nan 8.230 nan 0.000 0.435 98 W N 0.191 121.535 121.300 0.074 0.000 2.374 98 W HA -0.175 4.550 4.660 0.108 0.000 0.288 98 W C 2.601 179.118 176.519 -0.004 0.000 1.218 98 W CA 0.952 58.312 57.345 0.026 0.000 1.245 98 W CB -0.282 29.176 29.460 -0.004 0.000 1.126 98 W HN 0.049 nan 8.180 nan 0.000 0.545 99 T N 0.704 115.397 114.554 0.231 0.000 2.770 99 T HA -0.106 4.310 4.350 0.110 0.000 0.263 99 T C 1.688 176.443 174.700 0.092 0.000 1.039 99 T CA 1.038 63.216 62.100 0.130 0.000 1.142 99 T CB -0.419 68.503 68.868 0.090 0.000 0.868 99 T HN 0.056 nan 8.240 nan 0.000 0.435 100 L N 0.013 121.281 121.223 0.074 0.000 2.418 100 L HA 0.280 4.686 4.340 0.110 0.000 0.218 100 L C 0.332 177.225 176.870 0.038 0.000 1.125 100 L CA 0.411 55.279 54.840 0.047 0.000 0.835 100 L CB -0.236 41.844 42.059 0.034 0.000 0.953 100 L HN 0.146 nan 8.230 nan 0.000 0.454 101 L N -0.509 120.742 121.223 0.045 0.000 2.333 101 L HA 0.598 5.004 4.340 0.110 0.000 0.269 101 L C -0.221 176.690 176.870 0.068 0.000 1.010 101 L CA -0.704 54.152 54.840 0.028 0.000 0.818 101 L CB 1.657 43.697 42.059 -0.031 0.000 1.306 101 L HN -0.083 nan 8.230 nan 0.000 0.430 102 R N 0.675 121.205 120.500 0.049 0.000 2.799 102 R HA 0.475 4.881 4.340 0.110 0.000 0.270 102 R C -2.746 173.585 176.300 0.052 0.000 1.010 102 R CA -2.480 53.660 56.100 0.067 0.000 0.916 102 R CB 1.529 31.859 30.300 0.050 0.000 1.228 102 R HN 0.195 nan 8.270 nan 0.000 0.469 103 P HA 0.035 nan 4.420 nan 0.000 0.261 103 P C 0.625 177.940 177.300 0.024 0.000 1.173 103 P CA 1.459 64.592 63.100 0.056 0.000 0.760 103 P CB 0.359 32.100 31.700 0.068 0.000 0.783 104 G N 2.161 110.965 108.800 0.007 0.000 2.279 104 G HA2 -0.184 3.843 3.960 0.110 0.000 0.223 104 G HA3 -0.184 3.843 3.960 0.110 0.000 0.223 104 G C 0.045 174.932 174.900 -0.021 0.000 1.015 104 G CA -0.308 44.787 45.100 -0.008 0.000 0.621 104 G HN 0.500 nan 8.290 nan 0.000 0.506 105 D N 1.128 121.516 120.400 -0.019 0.000 2.357 105 D HA 0.503 5.209 4.640 0.110 0.000 0.242 105 D C 0.447 176.718 176.300 -0.048 0.000 1.153 105 D CA 0.315 54.296 54.000 -0.030 0.000 0.918 105 D CB 1.207 41.994 40.800 -0.022 0.000 1.181 105 D HN 0.594 nan 8.370 nan 0.000 0.435 106 E N 0.190 120.359 120.200 -0.051 0.000 2.212 106 E HA 0.500 4.916 4.350 0.110 0.000 0.268 106 E C -1.629 174.933 176.600 -0.063 0.000 0.902 106 E CA -0.800 55.562 56.400 -0.063 0.000 0.779 106 E CB 1.436 31.105 29.700 -0.051 0.000 1.172 106 E HN 0.067 nan 8.360 nan 0.000 0.409 107 V N 5.127 124.985 119.914 -0.093 0.000 2.487 107 V HA 0.333 4.519 4.120 0.110 0.000 0.298 107 V C -0.232 175.812 176.094 -0.084 0.000 1.028 107 V CA -0.775 61.473 62.300 -0.087 0.000 0.860 107 V CB 1.396 33.130 31.823 -0.149 0.000 0.991 107 V HN 0.678 nan 8.190 nan 0.000 0.427 108 L N 6.009 127.221 121.223 -0.018 0.000 2.275 108 L HA 0.594 5.000 4.340 0.110 0.000 0.288 108 L C -0.591 176.305 176.870 0.044 0.000 1.046 108 L CA -0.223 54.615 54.840 -0.003 0.000 0.805 108 L CB 1.216 43.295 42.059 0.034 0.000 1.193 108 L HN 0.444 nan 8.230 nan 0.000 0.426 109 L N 2.008 123.225 121.223 -0.010 0.000 2.319 109 L HA 0.648 5.054 4.340 0.110 0.000 0.267 109 L C 0.761 177.757 176.870 0.210 0.000 1.011 109 L CA -0.772 54.126 54.840 0.097 0.000 0.818 109 L CB 1.674 43.679 42.059 -0.091 0.000 1.316 109 L HN 0.578 nan 8.230 nan 0.000 0.432 110 G N -0.032 108.954 108.800 0.310 0.000 2.594 110 G HA2 0.013 4.039 3.960 0.110 0.000 0.243 110 G HA3 0.013 4.039 3.960 0.110 0.000 0.243 110 G C 0.550 175.662 174.900 0.354 0.000 1.229 110 G CA -0.371 44.887 45.100 0.264 0.000 0.843 110 G HN 0.754 nan 8.290 nan 0.000 0.578 111 N N -0.605 118.232 118.700 0.229 0.000 2.223 111 N HA -0.081 4.725 4.740 0.110 0.000 0.185 111 N C 1.250 176.804 175.510 0.073 0.000 1.016 111 N CA 1.553 54.701 53.050 0.163 0.000 0.863 111 N CB -0.066 38.463 38.487 0.070 0.000 0.983 111 N HN 0.663 nan 8.380 nan 0.000 0.429 112 T N -0.920 113.697 114.554 0.105 0.000 2.809 112 T HA 0.698 5.114 4.350 0.110 0.000 0.284 112 T C -0.120 174.681 174.700 0.168 0.000 0.992 112 T CA -0.773 61.363 62.100 0.060 0.000 0.957 112 T CB 1.495 70.373 68.868 0.017 0.000 0.942 112 T HN -0.121 nan 8.240 nan 0.000 0.439 113 L N 2.151 123.490 121.223 0.193 0.000 2.257 113 L HA 0.583 4.990 4.340 0.110 0.000 0.257 113 L C -0.212 176.830 176.870 0.287 0.000 1.033 113 L CA -1.827 53.198 54.840 0.308 0.000 0.835 113 L CB 1.790 44.116 42.059 0.446 0.000 1.398 113 L HN 0.729 nan 8.230 nan 0.000 0.429 114 Y N -0.272 120.154 120.300 0.211 0.000 2.457 114 Y HA 0.076 4.692 4.550 0.110 0.000 0.341 114 Y C 1.277 177.285 175.900 0.180 0.000 1.240 114 Y CA 0.416 58.623 58.100 0.179 0.000 1.437 114 Y CB 1.505 40.065 38.460 0.166 0.000 1.328 114 Y HN 0.687 nan 8.280 nan 0.000 0.588 115 G N 2.164 110.642 108.800 -0.536 0.000 2.545 115 G HA2 -0.320 3.706 3.960 0.110 0.000 0.217 115 G HA3 -0.320 3.706 3.960 0.110 0.000 0.217 115 G C 1.432 176.121 174.900 -0.352 0.000 1.218 115 G CA 1.172 46.007 45.100 -0.442 0.000 0.787 115 G HN 0.826 nan 8.290 nan 0.000 0.571 116 C N 1.119 120.000 119.300 -0.699 0.000 2.425 116 C HA -0.045 4.481 4.460 0.110 0.000 0.277 116 C C 3.461 178.497 174.990 0.077 0.000 1.280 116 C CA 1.857 60.761 59.018 -0.190 0.000 1.744 116 C CB -1.213 26.491 27.740 -0.060 0.000 1.989 116 C HN 0.702 nan 8.230 nan 0.000 0.491 117 T N -0.464 114.199 114.554 0.180 0.000 2.674 117 T HA -0.246 4.170 4.350 0.110 0.000 0.265 117 T C 1.646 176.490 174.700 0.241 0.000 1.039 117 T CA 1.719 63.987 62.100 0.281 0.000 1.150 117 T CB -0.835 68.255 68.868 0.370 0.000 0.864 117 T HN 0.429 nan 8.240 nan 0.000 0.427 118 F N 2.932 122.949 119.950 0.112 0.000 2.091 118 F HA -0.002 4.591 4.527 0.109 0.000 0.299 118 F C 2.677 178.596 175.800 0.197 0.000 1.103 118 F CA 1.243 59.336 58.000 0.154 0.000 1.228 118 F CB -0.911 38.127 39.000 0.062 0.000 0.984 118 F HN 0.292 nan 8.300 nan 0.000 0.477 119 A N 0.055 123.014 122.820 0.233 0.000 1.898 119 A HA -0.193 4.193 4.320 0.110 0.000 0.216 119 A C 2.124 179.815 177.584 0.178 0.000 1.181 119 A CA 1.468 53.630 52.037 0.209 0.000 0.620 119 A CB -1.605 17.462 19.000 0.112 0.000 0.819 119 A HN 0.544 nan 8.150 nan 0.000 0.442 120 F N 0.964 120.910 119.950 -0.007 0.000 2.091 120 F HA -0.197 4.398 4.527 0.113 0.000 0.299 120 F C 1.836 177.541 175.800 -0.158 0.000 1.103 120 F CA 1.352 59.311 58.000 -0.068 0.000 1.228 120 F CB -0.460 38.469 39.000 -0.120 0.000 0.984 120 F HN 0.099 nan 8.300 nan 0.000 0.477 121 L N 0.209 121.096 121.223 -0.560 0.000 1.948 121 L HA -0.252 4.154 4.340 0.110 0.000 0.212 121 L C 2.822 179.308 176.870 -0.641 0.000 1.074 121 L CA 2.187 56.541 54.840 -0.810 0.000 0.753 121 L CB -1.974 39.663 42.059 -0.704 0.000 0.888 121 L HN 0.261 nan 8.230 nan 0.000 0.432 122 H N -0.706 118.094 119.070 -0.449 0.000 2.353 122 H HA -0.137 4.485 4.556 0.110 0.000 0.300 122 H C 2.017 177.110 175.328 -0.391 0.000 1.090 122 H CA 1.853 57.636 56.048 -0.441 0.000 1.327 122 H CB -0.134 29.267 29.762 -0.602 0.000 1.383 122 H HN 0.526 nan 8.280 nan 0.000 0.508 123 H N -0.858 118.187 119.070 -0.041 0.000 2.551 123 H HA 0.178 4.800 4.556 0.110 0.000 0.271 123 H C 1.678 177.042 175.328 0.060 0.000 0.984 123 H CA 0.400 56.461 56.048 0.021 0.000 1.164 123 H CB 0.636 30.433 29.762 0.059 0.000 1.437 123 H HN 0.345 nan 8.280 nan 0.000 0.550 124 G N -0.158 108.699 108.800 0.095 0.000 2.560 124 G HA2 0.019 4.045 3.960 0.110 0.000 0.212 124 G HA3 0.019 4.045 3.960 0.110 0.000 0.212 124 G C 1.227 176.224 174.900 0.161 0.000 2.038 124 G CA -0.074 45.151 45.100 0.209 0.000 0.728 124 G HN 0.291 nan 8.290 nan 0.000 0.784 125 I N 1.583 121.932 120.570 -0.368 0.000 2.423 125 I HA -0.060 4.176 4.170 0.110 0.000 0.254 125 I C 2.474 178.484 176.117 -0.179 0.000 1.151 125 I CA 1.602 62.633 61.300 -0.449 0.000 1.421 125 I CB -0.154 37.101 38.000 -1.242 0.000 1.079 125 I HN 0.311 nan 8.210 nan 0.000 0.431 126 G N -0.003 108.609 108.800 -0.314 0.000 2.470 126 G HA2 -0.198 3.829 3.960 0.110 0.000 0.220 126 G HA3 -0.198 3.829 3.960 0.110 0.000 0.220 126 G C 1.301 176.134 174.900 -0.112 0.000 1.121 126 G CA 0.387 45.336 45.100 -0.251 0.000 0.766 126 G HN 0.536 nan 8.290 nan 0.000 0.553 127 E N -0.620 119.557 120.200 -0.039 0.000 2.465 127 E HA 0.136 4.553 4.350 0.110 0.000 0.191 127 E C 0.124 176.576 176.600 -0.247 0.000 1.053 127 E CA -0.227 56.093 56.400 -0.134 0.000 0.869 127 E CB 0.102 29.695 29.700 -0.178 0.000 0.977 127 E HN 0.509 nan 8.360 nan 0.000 0.483 128 F N 0.125 120.079 119.950 0.008 0.000 2.772 128 F HA 0.300 4.893 4.527 0.111 0.000 0.302 128 F C 1.381 177.197 175.800 0.026 0.000 1.136 128 F CA -0.030 58.005 58.000 0.058 0.000 1.322 128 F CB 1.223 40.328 39.000 0.175 0.000 0.967 128 F HN 0.057 nan 8.300 nan 0.000 0.513 129 G N -0.170 108.680 108.800 0.083 0.000 2.176 129 G HA2 -0.236 3.790 3.960 0.110 0.000 0.232 129 G HA3 -0.236 3.790 3.960 0.110 0.000 0.232 129 G C -0.070 174.839 174.900 0.015 0.000 0.986 129 G CA -0.100 45.026 45.100 0.043 0.000 0.643 129 G HN 0.097 nan 8.290 nan 0.000 0.522 130 V N 1.841 121.755 119.914 -0.000 0.000 2.461 130 V HA 0.423 4.609 4.120 0.110 0.000 0.275 130 V C 0.821 176.849 176.094 -0.109 0.000 1.047 130 V CA -0.256 62.006 62.300 -0.062 0.000 0.955 130 V CB 1.550 33.306 31.823 -0.113 0.000 0.988 130 V HN 0.387 nan 8.190 nan 0.000 0.471 131 K N 5.466 125.807 120.400 -0.097 0.000 2.276 131 K HA 0.544 4.930 4.320 0.110 0.000 0.283 131 K C -1.015 175.495 176.600 -0.150 0.000 1.044 131 K CA -0.446 55.778 56.287 -0.105 0.000 0.944 131 K CB 0.596 33.055 32.500 -0.068 0.000 1.012 131 K HN 0.589 nan 8.250 nan 0.000 0.472 132 L N 3.965 125.077 121.223 -0.185 0.000 2.334 132 L HA 0.584 4.990 4.340 0.110 0.000 0.276 132 L C 0.053 176.822 176.870 -0.168 0.000 1.014 132 L CA -1.090 53.594 54.840 -0.260 0.000 0.815 132 L CB 1.664 43.445 42.059 -0.463 0.000 1.268 132 L HN 0.542 nan 8.230 nan 0.000 0.428 133 R N 1.881 122.267 120.500 -0.190 0.000 2.510 133 R HA 0.326 4.732 4.340 0.110 0.000 0.287 133 R C -1.366 174.866 176.300 -0.113 0.000 1.084 133 R CA -0.645 55.406 56.100 -0.081 0.000 0.934 133 R CB 1.410 31.692 30.300 -0.030 0.000 1.201 133 R HN 0.614 nan 8.270 nan 0.000 0.431 134 H N 2.988 122.112 119.070 0.091 0.000 2.527 134 H HA 0.416 5.038 4.556 0.110 0.000 0.321 134 H C 0.142 175.516 175.328 0.078 0.000 1.087 134 H CA -0.169 55.946 56.048 0.110 0.000 1.337 134 H CB 1.622 31.479 29.762 0.158 0.000 1.440 134 H HN 0.399 nan 8.280 nan 0.000 0.490 135 V N 0.347 120.364 119.914 0.171 0.000 3.049 135 V HA 0.214 4.400 4.120 0.110 0.000 0.309 135 V C -0.244 175.891 176.094 0.068 0.000 1.148 135 V CA -1.231 61.127 62.300 0.097 0.000 0.990 135 V CB 2.505 34.358 31.823 0.050 0.000 1.039 135 V HN 0.559 nan 8.190 nan 0.000 0.430 136 D N 3.811 124.234 120.400 0.037 0.000 2.359 136 D HA 0.216 4.922 4.640 0.110 0.000 0.250 136 D C 1.110 177.383 176.300 -0.045 0.000 1.264 136 D CA -0.250 53.756 54.000 0.010 0.000 0.911 136 D CB 1.178 41.987 40.800 0.015 0.000 1.056 136 D HN 0.531 nan 8.370 nan 0.000 0.499 137 M N 2.958 122.494 119.600 -0.105 0.000 2.446 137 M HA -0.081 4.465 4.480 0.110 0.000 0.263 137 M C 1.728 177.913 176.300 -0.192 0.000 1.066 137 M CA 0.568 55.721 55.300 -0.245 0.000 1.087 137 M CB -1.001 31.274 32.600 -0.541 0.000 1.406 137 M HN 0.505 nan 8.290 nan 0.000 0.459 138 A N -0.605 122.153 122.820 -0.103 0.000 2.167 138 A HA -0.049 4.337 4.320 0.110 0.000 0.214 138 A C 0.757 178.311 177.584 -0.051 0.000 1.151 138 A CA 0.641 52.639 52.037 -0.065 0.000 0.735 138 A CB -0.324 18.668 19.000 -0.013 0.000 0.802 138 A HN 0.357 nan 8.150 nan 0.000 0.467 139 D N 0.136 120.508 120.400 -0.047 0.000 2.485 139 D HA 0.372 5.078 4.640 0.110 0.000 0.256 139 D C 0.940 177.218 176.300 -0.037 0.000 1.141 139 D CA -0.368 53.614 54.000 -0.031 0.000 0.942 139 D CB -0.013 40.779 40.800 -0.014 0.000 1.003 139 D HN 0.212 nan 8.370 nan 0.000 0.507 140 L N 1.881 123.079 121.223 -0.042 0.000 2.129 140 L HA -0.261 4.145 4.340 0.110 0.000 0.212 140 L C 1.952 178.809 176.870 -0.022 0.000 1.087 140 L CA 1.152 55.969 54.840 -0.038 0.000 0.757 140 L CB -0.173 41.865 42.059 -0.035 0.000 0.896 140 L HN 0.331 nan 8.230 nan 0.000 0.434 141 Q N -0.087 119.703 119.800 -0.017 0.000 2.084 141 Q HA -0.155 4.251 4.340 0.110 0.000 0.202 141 Q C 2.429 178.427 176.000 -0.004 0.000 0.978 141 Q CA 1.921 57.719 55.803 -0.009 0.000 0.844 141 Q CB -0.507 28.227 28.738 -0.006 0.000 0.898 141 Q HN 0.523 nan 8.270 nan 0.000 0.426 142 A N 0.193 123.011 122.820 -0.004 0.000 1.898 142 A HA -0.107 4.279 4.320 0.110 0.000 0.216 142 A C 2.004 179.591 177.584 0.004 0.000 1.181 142 A CA 1.128 53.167 52.037 0.004 0.000 0.620 142 A CB -0.674 18.330 19.000 0.007 0.000 0.819 142 A HN 0.356 nan 8.150 nan 0.000 0.442 143 L N 0.309 121.527 121.223 -0.008 0.000 2.012 143 L HA -0.173 4.233 4.340 0.110 0.000 0.210 143 L C 2.240 179.114 176.870 0.006 0.000 1.073 143 L CA 2.788 57.623 54.840 -0.007 0.000 0.748 143 L CB -0.715 41.325 42.059 -0.032 0.000 0.891 143 L HN 0.602 nan 8.230 nan 0.000 0.431 144 E N -0.800 119.401 120.200 0.003 0.000 2.153 144 E HA -0.205 4.211 4.350 0.110 0.000 0.194 144 E C 2.002 178.613 176.600 0.019 0.000 0.988 144 E CA 1.029 57.434 56.400 0.010 0.000 0.811 144 E CB -0.152 29.549 29.700 0.001 0.000 0.746 144 E HN 0.627 nan 8.360 nan 0.000 0.466 145 A N 0.539 123.368 122.820 0.016 0.000 2.066 145 A HA 0.102 4.488 4.320 0.110 0.000 0.218 145 A C 2.170 179.770 177.584 0.026 0.000 1.157 145 A CA 1.179 53.228 52.037 0.020 0.000 0.670 145 A CB -0.250 18.760 19.000 0.016 0.000 0.804 145 A HN 0.353 nan 8.150 nan 0.000 0.453 146 A N -1.294 121.541 122.820 0.026 0.000 2.218 146 A HA 0.363 4.749 4.320 0.110 0.000 0.209 146 A C 0.934 178.538 177.584 0.034 0.000 1.168 146 A CA -0.003 52.050 52.037 0.027 0.000 0.804 146 A CB -0.249 18.766 19.000 0.026 0.000 0.834 146 A HN 0.365 nan 8.150 nan 0.000 0.482 147 M N 1.877 121.507 119.600 0.050 0.000 2.217 147 M HA 0.208 4.754 4.480 0.110 0.000 0.352 147 M C 0.394 176.750 176.300 0.094 0.000 1.376 147 M CA 0.520 55.870 55.300 0.084 0.000 1.107 147 M CB 0.116 32.784 32.600 0.112 0.000 1.723 147 M HN 0.452 nan 8.290 nan 0.000 0.461 148 T N 0.821 115.406 114.554 0.052 0.000 2.916 148 T HA 0.570 4.986 4.350 0.110 0.000 0.292 148 T C -2.380 172.170 174.700 -0.251 0.000 1.064 148 T CA -1.753 60.329 62.100 -0.031 0.000 1.011 148 T CB 1.942 70.784 68.868 -0.043 0.000 1.152 148 T HN 0.281 nan 8.240 nan 0.000 0.510 149 P HA 0.093 nan 4.420 nan 0.000 0.223 149 P C 1.108 178.176 177.300 -0.387 0.000 1.144 149 P CA 0.807 63.476 63.100 -0.718 0.000 0.783 149 P CB -0.121 31.373 31.700 -0.343 0.000 0.771 150 A N -1.756 120.936 122.820 -0.212 0.000 2.195 150 A HA 0.077 4.463 4.320 0.110 0.000 0.210 150 A C 0.972 178.506 177.584 -0.083 0.000 1.165 150 A CA 0.435 52.401 52.037 -0.118 0.000 0.806 150 A CB -1.079 17.875 19.000 -0.078 0.000 0.847 150 A HN 0.081 nan 8.150 nan 0.000 0.482 151 T N 1.226 115.733 114.554 -0.078 0.000 2.829 151 T HA 0.147 4.563 4.350 0.110 0.000 0.293 151 T C 1.053 175.755 174.700 0.003 0.000 0.970 151 T CA 0.151 62.239 62.100 -0.020 0.000 1.168 151 T CB 0.560 69.442 68.868 0.023 0.000 0.911 151 T HN 0.262 nan 8.240 nan 0.000 0.535 152 R N 1.912 122.414 120.500 0.003 0.000 2.369 152 R HA 0.280 4.686 4.340 0.110 0.000 0.210 152 R C -0.155 176.162 176.300 0.029 0.000 0.881 152 R CA 0.226 56.336 56.100 0.017 0.000 1.031 152 R CB 0.674 30.976 30.300 0.004 0.000 1.184 152 R HN 0.428 nan 8.270 nan 0.000 0.581 153 V N 1.899 121.829 119.914 0.026 0.000 2.760 153 V HA 0.479 4.665 4.120 0.110 0.000 0.309 153 V C -0.605 175.534 176.094 0.076 0.000 1.077 153 V CA -0.737 61.592 62.300 0.047 0.000 0.910 153 V CB 3.072 34.912 31.823 0.028 0.000 1.008 153 V HN -0.026 nan 8.190 nan 0.000 0.424 154 I N 4.449 125.092 120.570 0.121 0.000 2.411 154 I HA 0.446 4.682 4.170 0.110 0.000 0.284 154 I C -1.482 174.783 176.117 0.247 0.000 1.012 154 I CA -0.596 60.816 61.300 0.186 0.000 1.119 154 I CB 1.447 39.568 38.000 0.203 0.000 1.261 154 I HN 0.651 nan 8.210 nan 0.000 0.448 155 Y N 9.100 129.478 120.300 0.131 0.000 2.376 155 Y HA 0.718 5.334 4.550 0.109 0.000 0.340 155 Y C -1.190 174.829 175.900 0.198 0.000 0.965 155 Y CA -1.047 57.084 58.100 0.052 0.000 1.078 155 Y CB 1.350 39.803 38.460 -0.012 0.000 1.193 155 Y HN 0.456 nan 8.280 nan 0.000 0.452 156 F N 1.487 121.131 119.950 -0.511 0.000 2.741 156 F HA 0.605 5.198 4.527 0.111 0.000 0.311 156 F C -1.735 173.829 175.800 -0.393 0.000 1.149 156 F CA -1.342 56.483 58.000 -0.291 0.000 0.930 156 F CB 1.137 40.085 39.000 -0.086 0.000 1.312 156 F HN 0.363 nan 8.300 nan 0.000 0.450 157 E N 0.694 120.893 120.200 -0.001 0.000 2.231 157 E HA 0.542 4.958 4.350 0.110 0.000 0.277 157 E C -1.237 175.447 176.600 0.140 0.000 0.999 157 E CA -1.076 55.276 56.400 -0.080 0.000 0.827 157 E CB 1.901 31.597 29.700 -0.006 0.000 1.101 157 E HN 0.602 nan 8.360 nan 0.000 0.393 158 S N 3.331 119.060 115.700 0.048 0.000 2.776 158 S HA 0.355 4.891 4.470 0.110 0.000 0.284 158 S C -2.618 172.047 174.600 0.109 0.000 1.160 158 S CA -1.532 56.755 58.200 0.145 0.000 1.051 158 S CB 0.839 64.154 63.200 0.191 0.000 1.037 158 S HN 0.293 nan 8.310 nan 0.000 0.485 159 P HA 0.583 nan 4.420 nan 0.000 0.277 159 P C -0.928 176.499 177.300 0.212 0.000 1.271 159 P CA -0.486 62.701 63.100 0.145 0.000 0.795 159 P CB 0.973 32.706 31.700 0.055 0.000 1.101 160 A N 0.579 123.477 122.820 0.130 0.000 2.479 160 A HA 0.484 4.870 4.320 0.110 0.000 0.296 160 A C -0.081 177.513 177.584 0.015 0.000 1.121 160 A CA -0.848 51.277 52.037 0.147 0.000 0.743 160 A CB 0.678 19.775 19.000 0.161 0.000 1.323 160 A HN 0.521 nan 8.150 nan 0.000 0.415 161 N N 1.076 119.795 118.700 0.031 0.000 2.340 161 N HA 0.186 4.992 4.740 0.110 0.000 0.236 161 N C -1.745 173.734 175.510 -0.051 0.000 1.296 161 N CA -0.554 52.487 53.050 -0.015 0.000 0.896 161 N CB 0.483 38.979 38.487 0.016 0.000 1.127 161 N HN 0.480 nan 8.380 nan 0.000 0.442 162 P HA 0.141 nan 4.420 nan 0.000 0.264 162 P C -0.128 177.189 177.300 0.027 0.000 1.259 162 P CA 0.571 63.625 63.100 -0.076 0.000 0.841 162 P CB 0.632 32.221 31.700 -0.186 0.000 1.232 163 N N 0.324 118.943 118.700 -0.135 0.000 2.234 163 N HA 0.174 4.980 4.740 0.110 0.000 0.227 163 N C 0.282 175.684 175.510 -0.181 0.000 1.151 163 N CA -0.240 52.736 53.050 -0.123 0.000 0.865 163 N CB 0.088 38.225 38.487 -0.582 0.000 1.066 163 N HN -0.127 nan 8.380 nan 0.000 0.515 164 M N 1.068 120.502 119.600 -0.278 0.000 2.212 164 M HA -0.222 4.324 4.480 0.110 0.000 0.193 164 M C -0.656 175.634 176.300 -0.017 0.000 0.493 164 M CA 0.897 56.016 55.300 -0.301 0.000 0.427 164 M CB -2.682 29.531 32.600 -0.645 0.000 1.120 164 M HN 0.261 nan 8.290 nan 0.000 0.929 165 H N 0.396 119.456 119.070 -0.017 0.000 2.742 165 H HA 0.381 5.003 4.556 0.110 0.000 0.302 165 H C 0.634 175.968 175.328 0.009 0.000 1.069 165 H CA -1.010 55.041 56.048 0.004 0.000 1.446 165 H CB 0.693 30.463 29.762 0.013 0.000 1.462 165 H HN 0.331 nan 8.280 nan 0.000 0.499 166 M N 2.409 122.084 119.600 0.124 0.000 2.292 166 M HA 0.286 4.832 4.480 0.110 0.000 0.342 166 M C 0.218 176.548 176.300 0.051 0.000 1.538 166 M CA -0.302 55.044 55.300 0.077 0.000 1.163 166 M CB -0.122 32.505 32.600 0.046 0.000 1.823 166 M HN 0.428 nan 8.290 nan 0.000 0.462 167 A N 1.639 124.493 122.820 0.057 0.000 2.366 167 A HA 0.296 4.682 4.320 0.110 0.000 0.249 167 A C 0.083 177.664 177.584 -0.005 0.000 1.084 167 A CA -0.561 51.465 52.037 -0.017 0.000 0.794 167 A CB 0.227 19.146 19.000 -0.136 0.000 1.034 167 A HN 0.789 nan 8.150 nan 0.000 0.491 168 D N 1.627 121.999 120.400 -0.047 0.000 2.435 168 D HA 0.205 4.911 4.640 0.110 0.000 0.230 168 D C 1.085 177.388 176.300 0.005 0.000 1.215 168 D CA -0.004 53.985 54.000 -0.019 0.000 0.947 168 D CB -0.033 40.747 40.800 -0.033 0.000 1.048 168 D HN 0.424 nan 8.370 nan 0.000 0.512 169 I N 2.335 122.949 120.570 0.072 0.000 2.226 169 I HA -0.281 3.955 4.170 0.110 0.000 0.245 169 I C 2.390 178.559 176.117 0.086 0.000 1.100 169 I CA 0.980 62.367 61.300 0.144 0.000 1.374 169 I CB -0.098 37.990 38.000 0.146 0.000 1.057 169 I HN 0.366 nan 8.210 nan 0.000 0.413 170 A N 0.948 123.795 122.820 0.046 0.000 1.933 170 A HA -0.120 4.266 4.320 0.110 0.000 0.218 170 A C 2.428 180.024 177.584 0.021 0.000 1.175 170 A CA 1.900 53.955 52.037 0.030 0.000 0.628 170 A CB -1.346 17.664 19.000 0.017 0.000 0.814 170 A HN 0.474 nan 8.150 nan 0.000 0.444 171 G N -0.721 108.084 108.800 0.009 0.000 2.402 171 G HA2 -0.057 3.969 3.960 0.110 0.000 0.216 171 G HA3 -0.057 3.969 3.960 0.110 0.000 0.216 171 G C 1.484 176.382 174.900 -0.003 0.000 1.162 171 G CA 1.136 46.234 45.100 -0.004 0.000 0.777 171 G HN 0.305 nan 8.290 nan 0.000 0.539 172 V N 1.563 121.477 119.914 0.000 0.000 2.358 172 V HA -0.111 4.075 4.120 0.110 0.000 0.246 172 V C 3.320 179.444 176.094 0.049 0.000 1.047 172 V CA 1.917 64.222 62.300 0.009 0.000 1.035 172 V CB -0.776 31.053 31.823 0.011 0.000 0.658 172 V HN 0.460 nan 8.190 nan 0.000 0.452 173 A N 0.165 123.023 122.820 0.063 0.000 1.908 173 A HA -0.261 4.125 4.320 0.110 0.000 0.218 173 A C 2.351 179.953 177.584 0.031 0.000 1.181 173 A CA 2.119 54.188 52.037 0.054 0.000 0.627 173 A CB -0.527 18.502 19.000 0.048 0.000 0.818 173 A HN 0.429 nan 8.150 nan 0.000 0.445 174 K N 0.403 120.814 120.400 0.018 0.000 2.057 174 K HA -0.115 4.271 4.320 0.110 0.000 0.207 174 K C 1.782 178.382 176.600 -0.000 0.000 1.049 174 K CA 1.915 58.205 56.287 0.006 0.000 0.931 174 K CB -0.485 32.015 32.500 0.000 0.000 0.714 174 K HN 0.542 nan 8.250 nan 0.000 0.440 175 I N 1.087 121.659 120.570 0.003 0.000 2.286 175 I HA -0.201 4.035 4.170 0.110 0.000 0.245 175 I C 2.594 178.717 176.117 0.009 0.000 1.104 175 I CA 0.937 62.237 61.300 -0.001 0.000 1.397 175 I CB -0.425 37.576 38.000 0.002 0.000 1.072 175 I HN 0.150 nan 8.210 nan 0.000 0.417 176 A N 2.122 124.960 122.820 0.030 0.000 1.892 176 A HA -0.255 4.131 4.320 0.110 0.000 0.218 176 A C 2.281 179.886 177.584 0.035 0.000 1.188 176 A CA 2.126 54.192 52.037 0.047 0.000 0.631 176 A CB -0.841 18.197 19.000 0.064 0.000 0.822 176 A HN 0.564 nan 8.150 nan 0.000 0.447 177 R N -0.859 119.652 120.500 0.017 0.000 2.377 177 R HA -0.049 4.357 4.340 0.110 0.000 0.207 177 R C 1.108 177.390 176.300 -0.030 0.000 1.075 177 R CA 1.127 57.230 56.100 0.005 0.000 1.035 177 R CB -0.234 30.067 30.300 0.001 0.000 0.857 177 R HN 0.191 nan 8.270 nan 0.000 0.475 178 K N 0.437 120.797 120.400 -0.067 0.000 2.211 178 K HA -0.079 4.307 4.320 0.110 0.000 0.203 178 K C 0.557 176.944 176.600 -0.355 0.000 1.050 178 K CA 1.123 57.288 56.287 -0.203 0.000 0.945 178 K CB -0.015 32.349 32.500 -0.228 0.000 0.732 178 K HN 0.460 nan 8.250 nan 0.000 0.451 179 H N -1.178 117.899 119.070 0.012 0.000 2.777 179 H HA 0.189 4.811 4.556 0.110 0.000 0.244 179 H C 0.374 175.710 175.328 0.013 0.000 1.185 179 H CA 0.285 56.339 56.048 0.011 0.000 0.945 179 H CB 0.475 30.243 29.762 0.010 0.000 1.994 179 H HN 0.289 nan 8.280 nan 0.000 0.638 180 G N 1.585 110.441 108.800 0.092 0.000 2.283 180 G HA2 -0.271 3.755 3.960 0.110 0.000 0.280 180 G HA3 -0.271 3.755 3.960 0.110 0.000 0.280 180 G C 0.570 175.511 174.900 0.068 0.000 1.029 180 G CA 0.403 45.543 45.100 0.066 0.000 0.840 180 G HN 0.662 nan 8.290 nan 0.000 0.505 181 A N -0.096 122.772 122.820 0.080 0.000 2.440 181 A HA 0.640 5.026 4.320 0.110 0.000 0.251 181 A C 0.871 178.490 177.584 0.059 0.000 1.089 181 A CA 0.890 52.969 52.037 0.071 0.000 0.779 181 A CB 0.429 19.478 19.000 0.082 0.000 1.022 181 A HN 0.764 nan 8.150 nan 0.000 0.492 182 T N 2.529 117.114 114.554 0.052 0.000 2.749 182 T HA 0.384 4.800 4.350 0.110 0.000 0.295 182 T C 0.017 174.749 174.700 0.054 0.000 0.936 182 T CA -0.165 61.962 62.100 0.045 0.000 1.060 182 T CB 0.598 69.489 68.868 0.038 0.000 0.904 182 T HN 0.383 nan 8.240 nan 0.000 0.500 183 V N 5.211 125.152 119.914 0.045 0.000 2.385 183 V HA 0.294 4.480 4.120 0.110 0.000 0.269 183 V C 0.104 176.173 176.094 -0.042 0.000 1.043 183 V CA -0.538 61.786 62.300 0.040 0.000 0.906 183 V CB 1.095 32.959 31.823 0.068 0.000 0.995 183 V HN 0.667 nan 8.190 nan 0.000 0.467 184 V N 6.153 126.011 119.914 -0.093 0.000 2.409 184 V HA 0.505 4.691 4.120 0.110 0.000 0.291 184 V C -0.195 175.567 176.094 -0.552 0.000 1.020 184 V CA -0.572 61.628 62.300 -0.167 0.000 0.848 184 V CB 1.874 33.751 31.823 0.090 0.000 0.990 184 V HN 0.576 nan 8.190 nan 0.000 0.430 185 V N 3.293 122.867 119.914 -0.565 0.000 2.448 185 V HA 0.399 4.585 4.120 0.110 0.000 0.295 185 V C -0.340 175.391 176.094 -0.605 0.000 1.025 185 V CA -0.611 61.209 62.300 -0.801 0.000 0.859 185 V CB 2.034 33.465 31.823 -0.653 0.000 0.988 185 V HN 0.885 nan 8.190 nan 0.000 0.431 186 D N 3.710 123.708 120.400 -0.669 0.000 2.336 186 D HA 0.096 4.802 4.640 0.110 0.000 0.249 186 D C 0.339 176.365 176.300 -0.457 0.000 1.213 186 D CA 0.095 53.802 54.000 -0.489 0.000 0.870 186 D CB 0.795 41.348 40.800 -0.413 0.000 1.076 186 D HN 0.554 nan 8.370 nan 0.000 0.483 187 N N 2.312 120.707 118.700 -0.508 0.000 2.273 187 N HA 0.046 4.852 4.740 0.110 0.000 0.231 187 N C 0.940 176.341 175.510 -0.183 0.000 1.134 187 N CA -0.086 52.747 53.050 -0.363 0.000 0.856 187 N CB 0.377 38.657 38.487 -0.346 0.000 1.068 187 N HN 0.213 nan 8.380 nan 0.000 0.510 188 T N -0.633 113.780 114.554 -0.235 0.000 2.652 188 T HA -0.173 4.243 4.350 0.110 0.000 0.267 188 T C 1.221 176.032 174.700 0.184 0.000 1.039 188 T CA 1.496 63.599 62.100 0.004 0.000 1.153 188 T CB -0.473 68.273 68.868 -0.203 0.000 0.863 188 T HN 0.430 nan 8.240 nan 0.000 0.428 189 Y N 0.422 120.802 120.300 0.133 0.000 2.207 189 Y HA -0.192 4.424 4.550 0.109 0.000 0.287 189 Y C 2.985 178.958 175.900 0.122 0.000 1.156 189 Y CA 0.358 58.564 58.100 0.178 0.000 1.182 189 Y CB -0.529 37.970 38.460 0.065 0.000 0.979 189 Y HN 0.311 nan 8.280 nan 0.000 0.521 190 C N -1.370 118.054 119.300 0.207 0.000 2.518 190 C HA 0.118 4.644 4.460 0.110 0.000 0.283 190 C C 1.023 176.054 174.990 0.068 0.000 1.351 190 C CA 0.539 59.605 59.018 0.080 0.000 1.745 190 C CB -0.713 27.061 27.740 0.057 0.000 2.107 190 C HN 0.726 nan 8.230 nan 0.000 0.502 191 T N -1.435 113.230 114.554 0.185 0.000 0.541 191 T HA -0.133 4.283 4.350 0.110 0.000 0.774 191 T C -1.946 172.877 174.700 0.204 0.000 0.992 191 T CA 0.161 62.390 62.100 0.215 0.000 4.077 191 T CB -1.544 67.403 68.868 0.133 0.000 2.303 191 T HN 0.190 nan 8.240 nan 0.000 0.398 192 P HA -0.069 nan 4.420 nan 0.000 0.228 192 P C 1.227 178.641 177.300 0.191 0.000 1.151 192 P CA 1.290 64.544 63.100 0.257 0.000 0.770 192 P CB -0.240 31.647 31.700 0.311 0.000 0.786 193 Y N 0.973 121.209 120.300 -0.106 0.000 2.314 193 Y HA -0.025 4.592 4.550 0.112 0.000 0.293 193 Y C 2.060 177.750 175.900 -0.351 0.000 1.129 193 Y CA 1.292 59.029 58.100 -0.604 0.000 1.201 193 Y CB -0.563 37.572 38.460 -0.542 0.000 0.999 193 Y HN -0.191 nan 8.280 nan 0.000 0.541 194 L N -0.627 120.457 121.223 -0.232 0.000 2.575 194 L HA 0.206 4.612 4.340 0.110 0.000 0.228 194 L C 0.149 176.935 176.870 -0.139 0.000 1.075 194 L CA 0.178 54.863 54.840 -0.258 0.000 0.867 194 L CB 0.400 42.368 42.059 -0.153 0.000 1.097 194 L HN 0.033 nan 8.230 nan 0.000 0.485 195 Q N 0.492 120.257 119.800 -0.058 0.000 2.352 195 Q HA 0.369 4.775 4.340 0.110 0.000 0.270 195 Q C -1.238 174.775 176.000 0.021 0.000 1.006 195 Q CA -0.583 55.207 55.803 -0.021 0.000 0.880 195 Q CB 2.068 30.803 28.738 -0.005 0.000 1.392 195 Q HN 0.097 nan 8.270 nan 0.000 0.401 196 R N 4.394 124.904 120.500 0.017 0.000 2.547 196 R HA 0.256 4.662 4.340 0.110 0.000 0.280 196 R C -2.179 174.130 176.300 0.014 0.000 1.630 196 R CA -1.642 54.480 56.100 0.037 0.000 1.470 196 R CB 1.264 31.595 30.300 0.052 0.000 1.178 196 R HN 0.443 nan 8.270 nan 0.000 0.591 197 P HA -0.214 nan 4.420 nan 0.000 0.217 197 P C 0.978 178.270 177.300 -0.013 0.000 1.148 197 P CA 1.293 64.380 63.100 -0.023 0.000 0.834 197 P CB 0.275 31.925 31.700 -0.083 0.000 0.783 198 L N -0.583 120.635 121.223 -0.008 0.000 2.131 198 L HA -0.156 4.250 4.340 0.110 0.000 0.210 198 L C 2.017 178.891 176.870 0.007 0.000 1.092 198 L CA 1.438 56.277 54.840 -0.001 0.000 0.759 198 L CB -0.890 41.172 42.059 0.005 0.000 0.903 198 L HN 0.089 nan 8.230 nan 0.000 0.435 199 E N -0.193 120.014 120.200 0.012 0.000 2.482 199 E HA -0.049 4.367 4.350 0.110 0.000 0.196 199 E C 1.402 178.008 176.600 0.011 0.000 1.047 199 E CA 0.267 56.675 56.400 0.013 0.000 0.869 199 E CB 0.270 29.980 29.700 0.016 0.000 0.836 199 E HN 0.370 nan 8.360 nan 0.000 0.520 200 L N -0.707 120.523 121.223 0.013 0.000 2.693 200 L HA 0.251 4.658 4.340 0.110 0.000 0.235 200 L C 1.368 178.251 176.870 0.022 0.000 1.127 200 L CA 0.825 55.675 54.840 0.017 0.000 0.914 200 L CB 0.311 42.383 42.059 0.023 0.000 1.193 200 L HN 0.284 nan 8.230 nan 0.000 0.502 201 G N -0.354 108.457 108.800 0.018 0.000 2.255 201 G HA2 -0.164 3.862 3.960 0.110 0.000 0.196 201 G HA3 -0.164 3.862 3.960 0.110 0.000 0.196 201 G C 0.605 175.517 174.900 0.021 0.000 0.998 201 G CA -0.028 45.085 45.100 0.021 0.000 0.656 201 G HN 0.485 nan 8.290 nan 0.000 0.490 202 A N 0.435 123.261 122.820 0.011 0.000 2.466 202 A HA 0.528 4.914 4.320 0.110 0.000 0.238 202 A C 1.121 178.698 177.584 -0.012 0.000 1.074 202 A CA 1.013 53.044 52.037 -0.011 0.000 0.774 202 A CB 0.274 19.236 19.000 -0.063 0.000 1.015 202 A HN 0.202 nan 8.150 nan 0.000 0.498 203 D N -0.096 120.295 120.400 -0.014 0.000 2.216 203 D HA 0.177 4.883 4.640 0.110 0.000 0.208 203 D C 0.061 176.353 176.300 -0.013 0.000 0.960 203 D CA 1.143 55.140 54.000 -0.004 0.000 0.861 203 D CB 0.162 40.967 40.800 0.008 0.000 0.985 203 D HN 0.428 nan 8.370 nan 0.000 0.493 204 L N 0.445 121.648 121.223 -0.034 0.000 2.434 204 L HA 0.379 4.785 4.340 0.110 0.000 0.260 204 L C -0.879 175.938 176.870 -0.088 0.000 0.983 204 L CA -1.037 53.781 54.840 -0.038 0.000 0.820 204 L CB 2.961 45.012 42.059 -0.013 0.000 1.361 204 L HN -0.257 nan 8.230 nan 0.000 0.410 205 V N 0.161 120.026 119.914 -0.081 0.000 2.656 205 V HA 0.867 5.053 4.120 0.110 0.000 0.307 205 V C -0.448 175.559 176.094 -0.145 0.000 1.051 205 V CA -0.786 61.418 62.300 -0.160 0.000 0.893 205 V CB 1.721 33.461 31.823 -0.138 0.000 0.999 205 V HN 0.520 nan 8.190 nan 0.000 0.426 206 V N 1.136 120.905 119.914 -0.241 0.000 2.769 206 V HA 0.761 4.947 4.120 0.110 0.000 0.312 206 V C -0.758 175.141 176.094 -0.327 0.000 1.061 206 V CA -0.327 61.882 62.300 -0.153 0.000 0.931 206 V CB 1.977 33.782 31.823 -0.031 0.000 1.010 206 V HN 1.087 nan 8.190 nan 0.000 0.433 207 H N 1.578 120.628 119.070 -0.034 0.000 2.851 207 H HA 0.508 5.131 4.556 0.111 0.000 0.372 207 H C -0.794 174.509 175.328 -0.042 0.000 1.158 207 H CA -0.400 55.623 56.048 -0.043 0.000 1.159 207 H CB 2.312 32.067 29.762 -0.012 0.000 1.757 207 H HN 0.829 nan 8.280 nan 0.000 0.546 208 S N 1.550 117.294 115.700 0.073 0.000 2.464 208 S HA 0.329 4.865 4.470 0.110 0.000 0.313 208 S C 1.065 175.695 174.600 0.050 0.000 1.078 208 S CA -0.200 58.008 58.200 0.012 0.000 1.096 208 S CB -0.103 63.050 63.200 -0.079 0.000 1.032 208 S HN 0.717 nan 8.310 nan 0.000 0.498 209 A N 4.473 127.326 122.820 0.054 0.000 2.216 209 A HA 0.143 4.529 4.320 0.110 0.000 0.214 209 A C 1.368 178.967 177.584 0.024 0.000 1.160 209 A CA 0.638 52.695 52.037 0.033 0.000 0.725 209 A CB -0.818 18.190 19.000 0.013 0.000 0.784 209 A HN 0.707 nan 8.150 nan 0.000 0.472 213 L N 0.167 121.494 121.223 0.174 0.000 1.989 213 L HA -0.265 4.141 4.340 0.110 0.000 0.211 213 L C 2.542 179.468 176.870 0.094 0.000 1.071 213 L CA 2.174 57.067 54.840 0.088 0.000 0.749 213 L CB -0.502 41.555 42.059 -0.004 0.000 0.890 213 L HN 0.328 nan 8.230 nan 0.000 0.431 214 S N -0.676 115.076 115.700 0.088 0.000 2.345 214 S HA -0.106 4.430 4.470 0.110 0.000 0.220 214 S C 1.772 176.508 174.600 0.226 0.000 1.031 214 S CA 1.566 59.832 58.200 0.111 0.000 0.996 214 S CB -0.340 62.906 63.200 0.078 0.000 0.882 214 S HN 0.656 nan 8.310 nan 0.000 0.445 215 G N -0.042 108.848 108.800 0.150 0.000 2.257 215 G HA2 -0.277 3.749 3.960 0.110 0.000 0.267 215 G HA3 -0.277 3.749 3.960 0.110 0.000 0.267 215 G C 0.428 175.251 174.900 -0.127 0.000 0.984 215 G CA 1.017 46.160 45.100 0.072 0.000 0.626 215 G HN 0.717 nan 8.290 nan 0.000 0.540 216 H N -0.608 118.482 119.070 0.033 0.000 2.785 216 H HA 0.460 5.086 4.556 0.118 0.000 0.268 216 H C 1.865 177.201 175.328 0.012 0.000 1.153 216 H CA 0.311 56.372 56.048 0.022 0.000 1.111 216 H CB 0.482 30.250 29.762 0.010 0.000 1.633 216 H HN 1.122 nan 8.280 nan 0.000 0.576 217 G N 1.832 110.685 108.800 0.087 0.000 2.233 217 G HA2 -0.373 3.653 3.960 0.110 0.000 0.270 217 G HA3 -0.373 3.653 3.960 0.110 0.000 0.270 217 G C 0.667 175.602 174.900 0.058 0.000 1.011 217 G CA 1.061 46.192 45.100 0.051 0.000 0.762 217 G HN 0.621 nan 8.290 nan 0.000 0.511 218 D N -0.716 119.727 120.400 0.072 0.000 2.398 218 D HA 0.241 4.947 4.640 0.110 0.000 0.210 218 D C 1.209 177.541 176.300 0.053 0.000 1.094 218 D CA 0.585 54.620 54.000 0.058 0.000 0.839 218 D CB -0.049 40.785 40.800 0.056 0.000 0.963 218 D HN 0.911 nan 8.370 nan 0.000 0.506 219 I N -3.665 116.933 120.570 0.048 0.000 2.969 219 I HA 0.648 4.884 4.170 0.110 0.000 0.307 219 I C -1.251 174.888 176.117 0.037 0.000 1.149 219 I CA -0.928 60.399 61.300 0.044 0.000 1.008 219 I CB 2.635 40.655 38.000 0.033 0.000 1.232 219 I HN -0.383 nan 8.210 nan 0.000 0.435 220 T N 2.851 117.427 114.554 0.037 0.000 2.807 220 T HA 0.872 5.288 4.350 0.110 0.000 0.279 220 T C -0.505 174.212 174.700 0.029 0.000 0.993 220 T CA -0.471 61.647 62.100 0.031 0.000 0.970 220 T CB 1.524 70.412 68.868 0.033 0.000 0.950 220 T HN 0.998 nan 8.240 nan 0.000 0.441 221 A N 1.827 124.661 122.820 0.024 0.000 2.597 221 A HA 0.886 5.272 4.320 0.110 0.000 0.292 221 A C -0.629 176.970 177.584 0.025 0.000 1.057 221 A CA -0.676 51.375 52.037 0.023 0.000 0.674 221 A CB 1.289 20.301 19.000 0.020 0.000 1.278 221 A HN 1.091 nan 8.150 nan 0.000 0.416 222 G N -0.025 108.792 108.800 0.028 0.000 2.563 222 G HA2 0.671 4.697 3.960 0.110 0.000 0.302 222 G HA3 0.671 4.697 3.960 0.110 0.000 0.302 222 G C -1.293 173.636 174.900 0.048 0.000 1.301 222 G CA -0.497 44.626 45.100 0.039 0.000 0.965 222 G HN 0.616 nan 8.290 nan 0.000 0.480 223 I N 0.520 121.139 120.570 0.081 0.000 2.686 223 I HA 0.483 4.719 4.170 0.110 0.000 0.295 223 I C -0.770 175.409 176.117 0.104 0.000 1.114 223 I CA -0.874 60.479 61.300 0.089 0.000 1.038 223 I CB 1.976 40.036 38.000 0.101 0.000 1.238 223 I HN 0.193 nan 8.210 nan 0.000 0.420 224 V N 5.785 125.742 119.914 0.073 0.000 2.638 224 V HA 0.608 4.794 4.120 0.110 0.000 0.306 224 V C -0.407 175.719 176.094 0.053 0.000 1.052 224 V CA -0.664 61.668 62.300 0.054 0.000 0.885 224 V CB 2.728 34.572 31.823 0.034 0.000 0.999 224 V HN 0.457 nan 8.190 nan 0.000 0.424 225 V N 3.224 123.167 119.914 0.049 0.000 2.709 225 V HA 1.042 5.228 4.120 0.110 0.000 0.308 225 V C 0.433 176.538 176.094 0.019 0.000 1.062 225 V CA 0.389 62.712 62.300 0.039 0.000 0.901 225 V CB 1.637 33.495 31.823 0.059 0.000 1.003 225 V HN 1.157 nan 8.190 nan 0.000 0.425 226 G N 2.197 111.006 108.800 0.015 0.000 2.435 226 G HA2 0.485 4.511 3.960 0.110 0.000 0.296 226 G HA3 0.485 4.511 3.960 0.110 0.000 0.296 226 G C -0.490 174.416 174.900 0.010 0.000 1.240 226 G CA 0.100 45.206 45.100 0.009 0.000 0.872 226 G HN 0.998 nan 8.290 nan 0.000 0.480 227 S N -0.424 115.281 115.700 0.009 0.000 2.579 227 S HA 0.260 4.796 4.470 0.110 0.000 0.275 227 S C 1.264 175.870 174.600 0.009 0.000 1.345 227 S CA 0.670 58.876 58.200 0.009 0.000 1.031 227 S CB 1.740 64.945 63.200 0.009 0.000 0.892 227 S HN 0.795 nan 8.310 nan 0.000 0.529 228 Q N 2.125 121.929 119.800 0.008 0.000 2.135 228 Q HA -0.079 4.327 4.340 0.110 0.000 0.204 228 Q C 2.196 178.199 176.000 0.006 0.000 0.981 228 Q CA 2.236 58.043 55.803 0.006 0.000 0.856 228 Q CB -1.054 27.686 28.738 0.004 0.000 0.902 228 Q HN 0.959 nan 8.270 nan 0.000 0.425 229 A N 0.013 122.838 122.820 0.007 0.000 1.883 229 A HA -0.177 4.209 4.320 0.110 0.000 0.217 229 A C 2.111 179.702 177.584 0.011 0.000 1.186 229 A CA 1.631 53.673 52.037 0.008 0.000 0.624 229 A CB -0.843 18.163 19.000 0.009 0.000 0.822 229 A HN 0.453 nan 8.150 nan 0.000 0.444 230 L N -0.671 120.560 121.223 0.013 0.000 2.027 230 L HA -0.130 4.276 4.340 0.110 0.000 0.206 230 L C 2.547 179.427 176.870 0.017 0.000 1.074 230 L CA 1.005 55.855 54.840 0.016 0.000 0.745 230 L CB -0.485 41.584 42.059 0.017 0.000 0.898 230 L HN 0.252 nan 8.230 nan 0.000 0.433 231 V N -0.334 119.588 119.914 0.014 0.000 2.407 231 V HA -0.289 3.897 4.120 0.110 0.000 0.248 231 V C 2.078 178.178 176.094 0.011 0.000 1.055 231 V CA 1.789 64.097 62.300 0.014 0.000 1.049 231 V CB -0.558 31.272 31.823 0.012 0.000 0.662 231 V HN 0.419 nan 8.190 nan 0.000 0.455 232 D N -0.021 120.383 120.400 0.007 0.000 2.123 232 D HA -0.148 4.558 4.640 0.110 0.000 0.196 232 D C 2.442 178.746 176.300 0.007 0.000 0.992 232 D CA 1.272 55.274 54.000 0.003 0.000 0.833 232 D CB -0.220 40.580 40.800 0.000 0.000 0.954 232 D HN 0.393 nan 8.370 nan 0.000 0.455 233 R N 0.011 120.518 120.500 0.012 0.000 2.066 233 R HA 0.005 4.411 4.340 0.110 0.000 0.232 233 R C 2.562 178.875 176.300 0.022 0.000 1.131 233 R CA 0.713 56.823 56.100 0.017 0.000 0.955 233 R CB -0.247 30.066 30.300 0.021 0.000 0.851 233 R HN 0.233 nan 8.270 nan 0.000 0.432 234 I N 0.350 120.936 120.570 0.026 0.000 2.226 234 I HA -0.288 3.949 4.170 0.110 0.000 0.245 234 I C 2.797 178.930 176.117 0.025 0.000 1.100 234 I CA 1.193 62.513 61.300 0.033 0.000 1.374 234 I CB -0.305 37.715 38.000 0.034 0.000 1.057 234 I HN 0.172 nan 8.210 nan 0.000 0.413 235 R N 1.558 122.068 120.500 0.016 0.000 2.073 235 R HA -0.144 4.262 4.340 0.110 0.000 0.234 235 R C 2.106 178.409 176.300 0.005 0.000 1.134 235 R CA 1.554 57.659 56.100 0.009 0.000 0.952 235 R CB -0.173 30.127 30.300 0.001 0.000 0.850 235 R HN 0.335 nan 8.270 nan 0.000 0.433 236 L N -0.200 121.025 121.223 0.004 0.000 2.591 236 L HA 0.052 4.458 4.340 0.110 0.000 0.228 236 L C 1.713 178.583 176.870 0.001 0.000 1.133 236 L CA 0.386 55.226 54.840 0.000 0.000 0.880 236 L CB 0.117 42.175 42.059 -0.001 0.000 1.033 236 L HN 0.310 nan 8.230 nan 0.000 0.450 237 Q N -0.991 118.813 119.800 0.007 0.000 2.517 237 Q HA 0.164 4.570 4.340 0.110 0.000 0.188 237 Q C 2.143 178.146 176.000 0.006 0.000 0.736 237 Q CA 0.533 56.339 55.803 0.004 0.000 0.834 237 Q CB -0.337 28.411 28.738 0.017 0.000 1.198 237 Q HN 0.263 nan 8.270 nan 0.000 0.596 238 G N 1.705 110.529 108.800 0.040 0.000 2.491 238 G HA2 -0.273 3.754 3.960 0.110 0.000 0.218 238 G HA3 -0.273 3.754 3.960 0.110 0.000 0.218 238 G C 1.356 176.276 174.900 0.034 0.000 1.180 238 G CA 1.271 46.414 45.100 0.073 0.000 0.774 238 G HN 0.150 nan 8.290 nan 0.000 0.562 239 L N 0.657 121.895 121.223 0.025 0.000 2.007 239 L HA 0.199 4.605 4.340 0.110 0.000 0.205 239 L C 2.688 179.554 176.870 -0.006 0.000 1.073 239 L CA 2.636 57.483 54.840 0.011 0.000 0.744 239 L CB -0.776 41.291 42.059 0.014 0.000 0.898 239 L HN 0.263 nan 8.230 nan 0.000 0.435 240 K N -1.090 119.306 120.400 -0.006 0.000 2.063 240 K HA -0.197 4.189 4.320 0.110 0.000 0.208 240 K C 1.215 177.798 176.600 -0.027 0.000 1.048 240 K CA 2.103 58.383 56.287 -0.011 0.000 0.928 240 K CB -0.071 32.425 32.500 -0.007 0.000 0.713 240 K HN 0.437 nan 8.250 nan 0.000 0.442 241 D N -0.933 119.442 120.400 -0.042 0.000 2.422 241 D HA 0.076 4.782 4.640 0.110 0.000 0.218 241 D C 1.501 177.727 176.300 -0.124 0.000 1.047 241 D CA 0.725 54.683 54.000 -0.070 0.000 0.885 241 D CB 0.374 41.133 40.800 -0.068 0.000 1.035 241 D HN 0.239 nan 8.370 nan 0.000 0.502 242 M N -0.444 119.069 119.600 -0.145 0.000 2.331 242 M HA 0.075 4.622 4.480 0.110 0.000 0.266 242 M C 1.312 177.474 176.300 -0.230 0.000 1.055 242 M CA 0.602 55.736 55.300 -0.277 0.000 1.048 242 M CB 1.015 33.349 32.600 -0.442 0.000 1.460 242 M HN -0.002 nan 8.290 nan 0.000 0.519 243 T N -5.108 109.390 114.554 -0.094 0.000 3.105 243 T HA 0.283 4.699 4.350 0.110 0.000 0.257 243 T C 1.497 176.180 174.700 -0.027 0.000 0.949 243 T CA 0.733 62.809 62.100 -0.041 0.000 0.959 243 T CB 0.256 69.136 68.868 0.020 0.000 1.205 243 T HN 0.364 nan 8.240 nan 0.000 0.496 244 G N 2.112 110.899 108.800 -0.022 0.000 2.203 244 G HA2 -0.091 3.936 3.960 0.110 0.000 0.263 244 G HA3 -0.091 3.936 3.960 0.110 0.000 0.263 244 G C 0.451 175.351 174.900 0.000 0.000 1.012 244 G CA 0.121 45.215 45.100 -0.011 0.000 0.749 244 G HN 1.445 nan 8.290 nan 0.000 0.512 245 A N 0.099 122.921 122.820 0.003 0.000 3.063 245 A HA 0.588 4.974 4.320 0.110 0.000 0.263 245 A C 1.089 178.681 177.584 0.013 0.000 1.736 245 A CA 0.448 52.489 52.037 0.008 0.000 1.408 245 A CB -0.537 18.466 19.000 0.004 0.000 1.108 245 A HN 1.841 nan 8.150 nan 0.000 0.621 246 V N -0.477 119.447 119.914 0.017 0.000 2.732 246 V HA 0.598 4.785 4.120 0.110 0.000 0.297 246 V C 0.088 176.198 176.094 0.028 0.000 1.060 246 V CA -0.989 61.325 62.300 0.023 0.000 1.038 246 V CB 0.982 32.821 31.823 0.028 0.000 1.003 246 V HN 0.478 nan 8.190 nan 0.000 0.481 247 L N 3.898 125.139 121.223 0.031 0.000 2.312 247 L HA 0.560 4.966 4.340 0.110 0.000 0.281 247 L C 0.628 177.526 176.870 0.047 0.000 1.070 247 L CA 0.489 55.350 54.840 0.035 0.000 0.805 247 L CB 1.502 43.579 42.059 0.030 0.000 1.174 247 L HN 1.051 nan 8.230 nan 0.000 0.434 248 S N 5.269 121.002 115.700 0.055 0.000 2.549 248 S HA 0.286 4.822 4.470 0.110 0.000 0.283 248 S C -1.682 172.968 174.600 0.084 0.000 1.320 248 S CA -0.778 57.465 58.200 0.073 0.000 1.058 248 S CB 0.798 64.049 63.200 0.086 0.000 0.882 248 S HN 0.654 nan 8.310 nan 0.000 0.498 249 P HA -0.145 nan 4.420 nan 0.000 0.218 249 P C 1.371 178.721 177.300 0.083 0.000 1.148 249 P CA 1.006 64.162 63.100 0.093 0.000 0.822 249 P CB -0.081 31.694 31.700 0.125 0.000 0.784 250 H N 0.182 119.258 119.070 0.010 0.000 2.321 250 H HA -0.129 4.412 4.556 -0.025 0.000 0.300 250 H C 1.138 176.460 175.328 -0.011 0.000 1.087 250 H CA 1.861 57.905 56.048 -0.006 0.000 1.319 250 H CB -0.349 29.407 29.762 -0.009 0.000 1.379 250 H HN -0.002 nan 8.280 nan 0.000 0.501 251 D N 0.529 120.978 120.400 0.082 0.000 2.144 251 D HA -0.049 4.657 4.640 0.110 0.000 0.200 251 D C 2.295 178.567 176.300 -0.046 0.000 0.978 251 D CA 1.221 55.228 54.000 0.012 0.000 0.833 251 D CB -0.469 40.376 40.800 0.075 0.000 0.961 251 D HN 0.487 nan 8.370 nan 0.000 0.470 252 A N 0.887 123.695 122.820 -0.021 0.000 1.933 252 A HA -0.047 4.340 4.320 0.110 0.000 0.218 252 A C 2.280 179.822 177.584 -0.071 0.000 1.175 252 A CA 2.087 54.105 52.037 -0.030 0.000 0.628 252 A CB -0.681 18.317 19.000 -0.005 0.000 0.814 252 A HN 0.231 nan 8.150 nan 0.000 0.444 253 A N -0.462 122.297 122.820 -0.103 0.000 1.930 253 A HA 0.013 4.399 4.320 0.110 0.000 0.217 253 A C 2.159 179.640 177.584 -0.170 0.000 1.175 253 A CA 1.379 53.331 52.037 -0.140 0.000 0.627 253 A CB -0.509 18.398 19.000 -0.155 0.000 0.815 253 A HN 0.464 nan 8.150 nan 0.000 0.443 254 L N -1.036 120.061 121.223 -0.210 0.000 2.093 254 L HA -0.136 4.270 4.340 0.110 0.000 0.208 254 L C 2.521 179.317 176.870 -0.123 0.000 1.085 254 L CA 0.936 55.659 54.840 -0.195 0.000 0.755 254 L CB -0.379 41.550 42.059 -0.217 0.000 0.904 254 L HN 0.476 nan 8.230 nan 0.000 0.435 255 L N -0.293 120.878 121.223 -0.087 0.000 2.046 255 L HA -0.221 4.186 4.340 0.110 0.000 0.208 255 L C 2.415 179.251 176.870 -0.056 0.000 1.077 255 L CA 1.839 56.651 54.840 -0.048 0.000 0.747 255 L CB -0.413 41.627 42.059 -0.032 0.000 0.896 255 L HN 0.177 nan 8.230 nan 0.000 0.432 256 M N -1.126 118.427 119.600 -0.079 0.000 2.159 256 M HA -0.216 4.330 4.480 0.110 0.000 0.263 256 M C 2.448 178.690 176.300 -0.097 0.000 1.063 256 M CA 1.601 56.848 55.300 -0.088 0.000 1.110 256 M CB -0.405 32.130 32.600 -0.108 0.000 1.374 256 M HN 0.269 nan 8.290 nan 0.000 0.411 257 R N 0.349 120.779 120.500 -0.117 0.000 2.081 257 R HA -0.128 4.278 4.340 0.110 0.000 0.235 257 R C 2.230 178.471 176.300 -0.099 0.000 1.131 257 R CA 1.741 57.764 56.100 -0.129 0.000 0.960 257 R CB -0.495 29.706 30.300 -0.166 0.000 0.856 257 R HN 0.449 nan 8.270 nan 0.000 0.436 258 G N 0.821 109.578 108.800 -0.072 0.000 2.402 258 G HA2 -0.216 3.810 3.960 0.110 0.000 0.216 258 G HA3 -0.216 3.810 3.960 0.110 0.000 0.216 258 G C 1.442 176.377 174.900 0.058 0.000 1.162 258 G CA 0.700 45.822 45.100 0.037 0.000 0.777 258 G HN 0.281 nan 8.290 nan 0.000 0.539 259 I N 0.424 121.000 120.570 0.010 0.000 2.454 259 I HA -0.149 4.087 4.170 0.110 0.000 0.254 259 I C 2.550 178.660 176.117 -0.011 0.000 1.156 259 I CA 0.937 62.238 61.300 0.003 0.000 1.433 259 I CB -0.057 37.923 38.000 -0.034 0.000 1.082 259 I HN 0.127 nan 8.210 nan 0.000 0.432 260 K N 0.165 120.545 120.400 -0.033 0.000 2.360 260 K HA -0.112 4.274 4.320 0.110 0.000 0.201 260 K C 1.452 178.042 176.600 -0.017 0.000 1.046 260 K CA 1.712 57.972 56.287 -0.046 0.000 0.945 260 K CB -0.182 32.274 32.500 -0.074 0.000 0.750 260 K HN 0.478 nan 8.250 nan 0.000 0.464 261 T N -2.166 112.395 114.554 0.011 0.000 3.132 261 T HA 0.121 4.537 4.350 0.110 0.000 0.274 261 T C 1.321 176.015 174.700 -0.010 0.000 1.011 261 T CA -0.425 61.681 62.100 0.010 0.000 0.899 261 T CB 0.118 69.013 68.868 0.046 0.000 1.089 261 T HN -0.051 nan 8.240 nan 0.000 0.543 262 L N 3.696 124.920 121.223 0.002 0.000 1.997 262 L HA -0.198 4.208 4.340 0.110 0.000 0.216 262 L C 2.379 179.102 176.870 -0.245 0.000 1.074 262 L CA 2.508 57.333 54.840 -0.025 0.000 0.763 262 L CB -0.817 41.285 42.059 0.071 0.000 0.890 262 L HN 0.509 nan 8.230 nan 0.000 0.434 263 N N -0.037 118.428 118.700 -0.392 0.000 2.104 263 N HA -0.257 4.549 4.740 0.110 0.000 0.190 263 N C 1.896 177.119 175.510 -0.478 0.000 1.024 263 N CA 2.442 54.925 53.050 -0.945 0.000 0.853 263 N CB -0.989 37.129 38.487 -0.616 0.000 1.008 263 N HN 0.523 nan 8.380 nan 0.000 0.424 264 L N 0.141 121.237 121.223 -0.213 0.000 2.056 264 L HA -0.008 4.398 4.340 0.110 0.000 0.207 264 L C 2.901 179.706 176.870 -0.108 0.000 1.078 264 L CA 1.055 55.827 54.840 -0.113 0.000 0.749 264 L CB -0.346 41.675 42.059 -0.064 0.000 0.901 264 L HN 0.127 nan 8.230 nan 0.000 0.433 265 R N -0.621 119.816 120.500 -0.106 0.000 2.066 265 R HA -0.082 4.324 4.340 0.110 0.000 0.232 265 R C 2.338 178.607 176.300 -0.052 0.000 1.131 265 R CA 1.086 57.115 56.100 -0.118 0.000 0.955 265 R CB -0.244 30.036 30.300 -0.034 0.000 0.851 265 R HN 0.223 nan 8.270 nan 0.000 0.432 266 M N 0.969 120.576 119.600 0.012 0.000 2.159 266 M HA -0.144 4.402 4.480 0.110 0.000 0.263 266 M C 1.318 177.677 176.300 0.099 0.000 1.063 266 M CA 1.518 56.869 55.300 0.085 0.000 1.110 266 M CB -0.825 31.808 32.600 0.055 0.000 1.374 266 M HN 0.017 nan 8.290 nan 0.000 0.411 267 D N -0.174 120.259 120.400 0.055 0.000 2.123 267 D HA -0.167 4.539 4.640 0.110 0.000 0.196 267 D C 2.167 178.486 176.300 0.032 0.000 0.992 267 D CA 1.203 55.247 54.000 0.074 0.000 0.833 267 D CB -0.226 40.604 40.800 0.050 0.000 0.954 267 D HN 0.154 nan 8.370 nan 0.000 0.455 268 R N 0.073 120.554 120.500 -0.031 0.000 2.090 268 R HA -0.068 4.338 4.340 0.110 0.000 0.228 268 R C 2.114 178.396 176.300 -0.029 0.000 1.110 268 R CA 1.256 57.318 56.100 -0.062 0.000 0.973 268 R CB -0.618 29.599 30.300 -0.139 0.000 0.869 268 R HN 0.300 nan 8.270 nan 0.000 0.440 269 H N -0.697 118.394 119.070 0.035 0.000 2.319 269 H HA -0.137 4.484 4.556 0.109 0.000 0.299 269 H C 2.132 177.501 175.328 0.068 0.000 1.092 269 H CA 1.920 58.010 56.048 0.070 0.000 1.302 269 H CB -0.556 29.265 29.762 0.099 0.000 1.373 269 H HN 0.253 nan 8.280 nan 0.000 0.497 270 C N 0.655 120.060 119.300 0.176 0.000 2.432 270 C HA -0.070 4.456 4.460 0.110 0.000 0.277 270 C C 3.158 178.204 174.990 0.093 0.000 1.249 270 C CA 0.854 59.940 59.018 0.114 0.000 1.725 270 C CB -1.114 26.672 27.740 0.076 0.000 2.028 270 C HN 0.634 nan 8.230 nan 0.000 0.477 271 A N 1.020 123.883 122.820 0.072 0.000 1.877 271 A HA -0.222 4.164 4.320 0.110 0.000 0.216 271 A C 1.900 179.521 177.584 0.063 0.000 1.186 271 A CA 2.053 54.123 52.037 0.054 0.000 0.620 271 A CB -0.913 18.107 19.000 0.033 0.000 0.822 271 A HN 0.783 nan 8.150 nan 0.000 0.443 272 N N -0.087 118.656 118.700 0.070 0.000 2.084 272 N HA -0.108 4.699 4.740 0.110 0.000 0.190 272 N C 1.997 177.577 175.510 0.116 0.000 1.030 272 N CA 1.023 54.121 53.050 0.080 0.000 0.849 272 N CB -0.242 38.292 38.487 0.079 0.000 1.012 272 N HN 0.499 nan 8.380 nan 0.000 0.423 273 A N 0.893 123.799 122.820 0.144 0.000 1.933 273 A HA -0.227 4.159 4.320 0.110 0.000 0.218 273 A C 2.146 179.806 177.584 0.127 0.000 1.175 273 A CA 1.390 53.524 52.037 0.161 0.000 0.628 273 A CB -0.599 18.509 19.000 0.180 0.000 0.814 273 A HN 0.228 nan 8.150 nan 0.000 0.444 274 Q N -0.046 119.816 119.800 0.102 0.000 2.050 274 Q HA -0.117 4.289 4.340 0.110 0.000 0.202 274 Q C 1.878 177.925 176.000 0.078 0.000 0.980 274 Q CA 2.280 58.133 55.803 0.082 0.000 0.840 274 Q CB -0.594 28.183 28.738 0.065 0.000 0.898 274 Q HN 0.345 nan 8.270 nan 0.000 0.424 275 V N 0.291 120.251 119.914 0.076 0.000 2.358 275 V HA -0.206 3.980 4.120 0.110 0.000 0.246 275 V C 2.198 178.354 176.094 0.102 0.000 1.047 275 V CA 1.543 63.888 62.300 0.074 0.000 1.035 275 V CB -0.639 31.214 31.823 0.050 0.000 0.658 275 V HN 0.377 nan 8.190 nan 0.000 0.452 276 L N 0.665 121.954 121.223 0.110 0.000 2.093 276 L HA -0.019 4.388 4.340 0.110 0.000 0.208 276 L C 2.446 179.394 176.870 0.129 0.000 1.085 276 L CA 2.183 57.106 54.840 0.139 0.000 0.755 276 L CB -0.945 41.209 42.059 0.157 0.000 0.904 276 L HN 0.232 nan 8.230 nan 0.000 0.435 277 A N -0.836 122.038 122.820 0.091 0.000 1.902 277 A HA -0.220 4.166 4.320 0.110 0.000 0.217 277 A C 2.160 179.755 177.584 0.019 0.000 1.181 277 A CA 1.788 53.850 52.037 0.041 0.000 0.623 277 A CB -0.568 18.471 19.000 0.065 0.000 0.818 277 A HN 0.583 nan 8.150 nan 0.000 0.443 278 E N -1.484 118.749 120.200 0.055 0.000 2.106 278 E HA -0.154 4.262 4.350 0.110 0.000 0.192 278 E C 1.743 178.368 176.600 0.041 0.000 0.984 278 E CA 1.206 57.630 56.400 0.040 0.000 0.806 278 E CB -0.252 29.482 29.700 0.057 0.000 0.750 278 E HN 0.721 nan 8.360 nan 0.000 0.458 279 F N 1.482 121.399 119.950 -0.055 0.000 2.084 279 F HA -0.136 4.458 4.527 0.110 0.000 0.296 279 F C 1.921 177.652 175.800 -0.116 0.000 1.111 279 F CA 1.211 59.170 58.000 -0.067 0.000 1.224 279 F CB -0.252 38.716 39.000 -0.053 0.000 0.991 279 F HN -0.112 nan 8.300 nan 0.000 0.471 280 L N 0.289 121.377 121.223 -0.226 0.000 2.079 280 L HA -0.228 4.178 4.340 0.110 0.000 0.210 280 L C 2.715 179.349 176.870 -0.394 0.000 1.081 280 L CA 1.228 55.801 54.840 -0.446 0.000 0.752 280 L CB -1.123 40.645 42.059 -0.485 0.000 0.896 280 L HN 0.294 nan 8.230 nan 0.000 0.433 281 A N -0.083 122.585 122.820 -0.252 0.000 2.125 281 A HA -0.145 4.241 4.320 0.110 0.000 0.219 281 A C 2.161 179.628 177.584 -0.194 0.000 1.156 281 A CA 1.225 53.150 52.037 -0.186 0.000 0.671 281 A CB -0.374 18.561 19.000 -0.109 0.000 0.794 281 A HN 0.431 nan 8.150 nan 0.000 0.459 282 R N -0.798 119.545 120.500 -0.261 0.000 2.397 282 R HA 0.131 4.538 4.340 0.110 0.000 0.241 282 R C -0.386 175.741 176.300 -0.288 0.000 0.914 282 R CA -0.174 55.787 56.100 -0.232 0.000 1.071 282 R CB 0.280 30.464 30.300 -0.194 0.000 1.116 282 R HN 0.379 nan 8.270 nan 0.000 0.524 283 Q N 0.741 120.310 119.800 -0.385 0.000 2.261 283 Q HA 0.157 4.563 4.340 0.110 0.000 0.252 283 Q C -1.901 173.973 176.000 -0.210 0.000 0.915 283 Q CA -2.352 53.240 55.803 -0.351 0.000 0.915 283 Q CB 1.072 29.528 28.738 -0.469 0.000 1.204 283 Q HN -0.118 nan 8.270 nan 0.000 0.421 284 P HA -0.157 nan 4.420 nan 0.000 0.219 284 P C 0.585 177.836 177.300 -0.081 0.000 1.146 284 P CA 1.269 64.311 63.100 -0.096 0.000 0.808 284 P CB 0.494 32.153 31.700 -0.069 0.000 0.779 285 Q N -1.385 118.363 119.800 -0.086 0.000 2.378 285 Q HA 0.035 4.441 4.340 0.110 0.000 0.205 285 Q C 0.302 176.263 176.000 -0.065 0.000 0.954 285 Q CA 0.489 56.256 55.803 -0.059 0.000 0.901 285 Q CB -0.238 28.480 28.738 -0.034 0.000 0.981 285 Q HN 0.111 nan 8.270 nan 0.000 0.483 286 V N 1.363 121.215 119.914 -0.104 0.000 2.407 286 V HA 0.076 4.262 4.120 0.110 0.000 0.278 286 V C 0.949 176.994 176.094 -0.082 0.000 1.037 286 V CA -0.280 61.969 62.300 -0.085 0.000 0.900 286 V CB 1.518 33.228 31.823 -0.188 0.000 0.983 286 V HN 0.097 nan 8.190 nan 0.000 0.459 287 E N 4.807 124.971 120.200 -0.060 0.000 2.076 287 E HA 0.094 4.510 4.350 0.110 0.000 0.190 287 E C 0.255 176.798 176.600 -0.095 0.000 0.979 287 E CA 1.069 57.427 56.400 -0.071 0.000 0.807 287 E CB 0.209 29.872 29.700 -0.061 0.000 0.761 287 E HN 0.695 nan 8.360 nan 0.000 0.454 288 L N -3.362 117.783 121.223 -0.130 0.000 2.869 288 L HA 0.449 4.855 4.340 0.110 0.000 0.265 288 L C -1.226 175.504 176.870 -0.233 0.000 1.011 288 L CA -1.169 53.570 54.840 -0.168 0.000 0.913 288 L CB 1.211 43.166 42.059 -0.173 0.000 1.490 288 L HN -0.327 nan 8.230 nan 0.000 0.410 289 I N 2.125 122.578 120.570 -0.195 0.000 2.328 289 I HA 0.307 4.543 4.170 0.110 0.000 0.287 289 I C 1.003 177.019 176.117 -0.167 0.000 1.012 289 I CA -0.292 60.908 61.300 -0.165 0.000 1.195 289 I CB 0.902 38.856 38.000 -0.078 0.000 1.350 289 I HN 0.713 nan 8.210 nan 0.000 0.464 290 H N 6.280 125.298 119.070 -0.086 0.000 2.357 290 H HA -0.068 4.554 4.556 0.110 0.000 0.301 290 H C -0.390 174.966 175.328 0.046 0.000 1.082 290 H CA 1.497 57.498 56.048 -0.079 0.000 1.342 290 H CB 0.205 29.849 29.762 -0.197 0.000 1.389 290 H HN 0.658 nan 8.280 nan 0.000 0.511 291 Y N -3.550 116.832 120.300 0.136 0.000 2.638 291 Y HA 0.440 5.056 4.550 0.110 0.000 0.334 291 Y C -3.209 172.743 175.900 0.088 0.000 1.182 291 Y CA -2.789 55.364 58.100 0.089 0.000 1.102 291 Y CB 0.469 38.965 38.460 0.059 0.000 1.343 291 Y HN -0.219 nan 8.280 nan 0.000 0.463 311 G N 1.529 110.314 108.800 -0.025 0.000 2.574 311 G HA2 -0.148 3.878 3.960 0.110 0.000 0.286 311 G HA3 -0.148 3.878 3.960 0.110 0.000 0.286 311 G C 0.601 175.538 174.900 0.062 0.000 1.212 311 G CA 0.373 45.418 45.100 -0.091 0.000 0.979 311 G HN 1.011 nan 8.290 nan 0.000 0.557 312 G N -0.704 108.184 108.800 0.147 0.000 3.609 312 G HA2 0.498 4.524 3.960 0.110 0.000 0.280 312 G HA3 0.498 4.524 3.960 0.110 0.000 0.280 312 G C 0.534 175.581 174.900 0.246 0.000 1.155 312 G CA 0.236 45.474 45.100 0.229 0.000 0.876 312 G HN 0.434 nan 8.290 nan 0.000 0.535 313 M N 1.004 120.746 119.600 0.237 0.000 2.216 313 M HA 0.525 5.071 4.480 0.110 0.000 0.356 313 M C -0.363 176.169 176.300 0.386 0.000 1.205 313 M CA -0.598 54.867 55.300 0.276 0.000 1.122 313 M CB 1.141 33.854 32.600 0.189 0.000 1.571 313 M HN -0.089 nan 8.290 nan 0.000 0.464 314 I N 1.515 122.286 120.570 0.334 0.000 2.686 314 I HA 0.754 4.990 4.170 0.110 0.000 0.295 314 I C -0.726 175.332 176.117 -0.098 0.000 1.114 314 I CA -0.857 60.546 61.300 0.172 0.000 1.038 314 I CB 2.450 40.561 38.000 0.185 0.000 1.238 314 I HN 0.761 nan 8.210 nan 0.000 0.420 315 A N 5.438 127.930 122.820 -0.547 0.000 2.427 315 A HA 0.894 5.280 4.320 0.110 0.000 0.298 315 A C -1.200 176.297 177.584 -0.145 0.000 1.036 315 A CA -0.378 51.372 52.037 -0.479 0.000 0.701 315 A CB 1.151 19.566 19.000 -0.974 0.000 1.250 315 A HN 0.639 nan 8.150 nan 0.000 0.412 316 F N -0.288 119.551 119.950 -0.185 0.000 2.692 316 F HA 0.913 5.506 4.527 0.110 0.000 0.320 316 F C -0.614 175.057 175.800 -0.215 0.000 1.123 316 F CA -1.155 56.679 58.000 -0.277 0.000 0.961 316 F CB 1.272 40.113 39.000 -0.265 0.000 1.383 316 F HN 0.444 nan 8.300 nan 0.000 0.483 317 E N 1.236 121.339 120.200 -0.160 0.000 2.171 317 E HA 0.551 4.967 4.350 0.110 0.000 0.271 317 E C -1.614 174.957 176.600 -0.048 0.000 0.916 317 E CA -0.460 55.851 56.400 -0.147 0.000 0.774 317 E CB 1.576 31.191 29.700 -0.140 0.000 1.128 317 E HN 0.743 nan 8.360 nan 0.000 0.403 318 L N 5.244 126.397 121.223 -0.117 0.000 2.275 318 L HA 0.319 4.726 4.340 0.110 0.000 0.288 318 L C 1.282 178.121 176.870 -0.053 0.000 1.046 318 L CA -0.364 54.431 54.840 -0.074 0.000 0.805 318 L CB 1.059 43.023 42.059 -0.159 0.000 1.193 318 L HN 0.628 nan 8.230 nan 0.000 0.426 319 K N 2.611 122.988 120.400 -0.038 0.000 2.063 319 K HA -0.143 4.243 4.320 0.110 0.000 0.208 319 K C 1.761 178.347 176.600 -0.024 0.000 1.048 319 K CA 1.483 57.752 56.287 -0.031 0.000 0.928 319 K CB -0.171 32.310 32.500 -0.030 0.000 0.713 319 K HN 0.918 nan 8.250 nan 0.000 0.442 320 G N 0.711 109.496 108.800 -0.026 0.000 2.708 320 G HA2 0.098 4.124 3.960 0.110 0.000 0.210 320 G HA3 0.098 4.124 3.960 0.110 0.000 0.210 320 G C 0.757 175.650 174.900 -0.010 0.000 1.141 320 G CA 0.465 45.555 45.100 -0.017 0.000 0.788 320 G HN 0.515 nan 8.290 nan 0.000 0.531 321 G N 0.164 108.958 108.800 -0.010 0.000 2.552 321 G HA2 -0.352 3.674 3.960 0.110 0.000 0.265 321 G HA3 -0.352 3.674 3.960 0.110 0.000 0.265 321 G C 1.093 176.029 174.900 0.060 0.000 1.234 321 G CA 0.152 45.265 45.100 0.021 0.000 0.944 321 G HN 0.575 nan 8.290 nan 0.000 0.568 322 I N 1.274 121.908 120.570 0.107 0.000 2.286 322 I HA -0.007 4.229 4.170 0.110 0.000 0.248 322 I C 2.771 178.966 176.117 0.129 0.000 1.115 322 I CA 2.694 64.118 61.300 0.207 0.000 1.392 322 I CB -0.620 37.466 38.000 0.142 0.000 1.065 322 I HN 0.711 nan 8.210 nan 0.000 0.418 323 G N -0.086 108.748 108.800 0.057 0.000 2.402 323 G HA2 -0.244 3.782 3.960 0.110 0.000 0.216 323 G HA3 -0.244 3.782 3.960 0.110 0.000 0.216 323 G C 1.747 176.645 174.900 -0.005 0.000 1.162 323 G CA 0.662 45.781 45.100 0.031 0.000 0.777 323 G HN 0.539 nan 8.290 nan 0.000 0.539 324 A N 0.923 123.727 122.820 -0.026 0.000 1.933 324 A HA 0.144 4.530 4.320 0.110 0.000 0.218 324 A C 2.694 180.213 177.584 -0.108 0.000 1.175 324 A CA 2.105 54.118 52.037 -0.040 0.000 0.628 324 A CB -1.066 17.908 19.000 -0.044 0.000 0.814 324 A HN 0.520 nan 8.150 nan 0.000 0.444 325 G N -0.527 108.080 108.800 -0.321 0.000 2.446 325 G HA2 -0.242 3.784 3.960 0.110 0.000 0.217 325 G HA3 -0.242 3.784 3.960 0.110 0.000 0.217 325 G C 1.778 176.419 174.900 -0.431 0.000 1.168 325 G CA 0.926 45.515 45.100 -0.851 0.000 0.771 325 G HN 0.567 nan 8.290 nan 0.000 0.551 326 R N -0.058 120.339 120.500 -0.172 0.000 2.073 326 R HA 0.008 4.414 4.340 0.110 0.000 0.234 326 R C 2.837 179.153 176.300 0.027 0.000 1.134 326 R CA 1.199 57.311 56.100 0.019 0.000 0.952 326 R CB -0.277 30.064 30.300 0.068 0.000 0.850 326 R HN 0.279 nan 8.270 nan 0.000 0.433 327 R N -0.403 120.112 120.500 0.025 0.000 2.092 327 R HA -0.120 4.286 4.340 0.110 0.000 0.231 327 R C 2.146 178.479 176.300 0.056 0.000 1.119 327 R CA 1.314 57.436 56.100 0.037 0.000 0.970 327 R CB -0.381 29.942 30.300 0.038 0.000 0.864 327 R HN 0.186 nan 8.270 nan 0.000 0.440 328 F N 1.441 121.350 119.950 -0.068 0.000 2.102 328 F HA -0.225 4.368 4.527 0.110 0.000 0.298 328 F C 2.206 177.987 175.800 -0.033 0.000 1.105 328 F CA 1.496 59.467 58.000 -0.049 0.000 1.239 328 F CB -0.043 38.915 39.000 -0.071 0.000 0.991 328 F HN -0.132 nan 8.300 nan 0.000 0.474 329 M N 0.453 120.090 119.600 0.063 0.000 2.117 329 M HA -0.227 4.319 4.480 0.110 0.000 0.262 329 M C 1.887 178.154 176.300 -0.056 0.000 1.065 329 M CA 1.669 56.969 55.300 0.001 0.000 1.114 329 M CB -1.835 30.832 32.600 0.112 0.000 1.361 329 M HN 0.325 nan 8.290 nan 0.000 0.408 330 N N 0.148 118.832 118.700 -0.027 0.000 2.223 330 N HA -0.069 4.737 4.740 0.110 0.000 0.185 330 N C 1.627 177.103 175.510 -0.056 0.000 1.016 330 N CA 1.035 54.072 53.050 -0.023 0.000 0.863 330 N CB -0.031 38.455 38.487 -0.001 0.000 0.983 330 N HN 0.347 nan 8.380 nan 0.000 0.429 331 A N 1.140 123.896 122.820 -0.106 0.000 2.016 331 A HA 0.082 4.468 4.320 0.110 0.000 0.217 331 A C 0.884 178.376 177.584 -0.152 0.000 1.162 331 A CA 0.137 52.102 52.037 -0.120 0.000 0.662 331 A CB -0.288 18.637 19.000 -0.126 0.000 0.812 331 A HN 0.133 nan 8.150 nan 0.000 0.450 332 L N 0.327 121.413 121.223 -0.228 0.000 2.559 332 L HA -0.055 4.351 4.340 0.110 0.000 0.282 332 L C 1.213 178.055 176.870 -0.046 0.000 1.232 332 L CA 0.228 54.966 54.840 -0.170 0.000 0.885 332 L CB 0.349 42.308 42.059 -0.167 0.000 1.131 332 L HN 0.472 nan 8.230 nan 0.000 0.498 333 Q N 1.947 121.743 119.800 -0.005 0.000 2.280 333 Q HA 0.065 4.471 4.340 0.110 0.000 0.244 333 Q C 0.964 176.986 176.000 0.036 0.000 0.847 333 Q CA -0.083 55.728 55.803 0.012 0.000 0.945 333 Q CB 0.707 29.446 28.738 0.001 0.000 1.115 333 Q HN 0.653 nan 8.270 nan 0.000 0.513 334 L N -0.956 120.315 121.223 0.080 0.000 2.519 334 L HA 0.348 4.755 4.340 0.110 0.000 0.194 334 L C -0.042 176.866 176.870 0.063 0.000 1.072 334 L CA 0.644 55.519 54.840 0.058 0.000 0.845 334 L CB 0.253 42.345 42.059 0.054 0.000 1.138 334 L HN -0.091 nan 8.230 nan 0.000 0.487 335 F N 0.981 120.927 119.950 -0.006 0.000 2.563 335 F HA 0.189 4.783 4.527 0.112 0.000 0.363 335 F C 1.066 176.874 175.800 0.014 0.000 1.123 335 F CA 0.427 58.439 58.000 0.020 0.000 1.307 335 F CB 0.373 39.395 39.000 0.036 0.000 1.115 335 F HN -0.083 nan 8.300 nan 0.000 0.592 336 S N 3.172 118.972 115.700 0.167 0.000 2.541 336 S HA 0.325 4.862 4.470 0.110 0.000 0.283 336 S C 0.025 174.710 174.600 0.143 0.000 1.196 336 S CA -0.902 57.367 58.200 0.115 0.000 1.062 336 S CB 1.123 64.360 63.200 0.062 0.000 1.009 336 S HN 0.532 nan 8.310 nan 0.000 0.502 337 R N 2.168 122.733 120.500 0.109 0.000 2.351 337 R HA 0.490 4.896 4.340 0.110 0.000 0.321 337 R C -0.510 175.849 176.300 0.098 0.000 1.182 337 R CA 0.032 56.198 56.100 0.109 0.000 1.011 337 R CB -0.627 29.723 30.300 0.084 0.000 1.048 337 R HN 0.693 nan 8.270 nan 0.000 0.490 338 A N 3.074 125.960 122.820 0.111 0.000 2.610 338 A HA 0.452 4.838 4.320 0.110 0.000 0.291 338 A C -1.490 176.156 177.584 0.103 0.000 1.086 338 A CA -0.677 51.415 52.037 0.093 0.000 0.677 338 A CB 2.012 21.057 19.000 0.076 0.000 1.278 338 A HN 0.324 nan 8.150 nan 0.000 0.414 339 V N 1.558 121.528 119.914 0.093 0.000 2.275 339 V HA 0.722 4.908 4.120 0.110 0.000 0.272 339 V C 0.211 176.363 176.094 0.096 0.000 1.028 339 V CA 0.528 62.892 62.300 0.107 0.000 0.810 339 V CB 0.000 31.893 31.823 0.116 0.000 1.043 339 V HN 1.239 nan 8.190 nan 0.000 0.453 340 S N 4.545 120.293 115.700 0.080 0.000 2.627 340 S HA 0.789 5.325 4.470 0.110 0.000 0.270 340 S C -2.334 172.268 174.600 0.003 0.000 1.147 340 S CA -0.332 57.892 58.200 0.040 0.000 0.944 340 S CB 1.329 64.541 63.200 0.020 0.000 1.201 340 S HN 1.097 nan 8.310 nan 0.000 0.479 341 L N -1.187 119.988 121.223 -0.080 0.000 3.020 341 L HA 0.772 5.178 4.340 0.110 0.000 0.273 341 L C 0.488 177.110 176.870 -0.414 0.000 1.018 341 L CA 0.281 55.009 54.840 -0.187 0.000 0.950 341 L CB 0.182 42.149 42.059 -0.153 0.000 1.510 341 L HN 1.860 nan 8.230 nan 0.000 0.404 342 G N 0.247 108.616 108.800 -0.720 0.000 2.143 342 G HA2 -0.184 3.842 3.960 0.110 0.000 0.249 342 G HA3 -0.184 3.842 3.960 0.110 0.000 0.249 342 G C -0.204 174.501 174.900 -0.325 0.000 0.981 342 G CA 0.535 44.993 45.100 -1.071 0.000 0.665 342 G HN 0.886 nan 8.290 nan 0.000 0.528 343 D N -0.632 119.669 120.400 -0.165 0.000 2.340 343 D HA 0.672 5.378 4.640 0.110 0.000 0.251 343 D C 1.497 177.824 176.300 0.044 0.000 1.080 343 D CA 0.248 54.221 54.000 -0.046 0.000 0.971 343 D CB 0.983 41.761 40.800 -0.036 0.000 1.137 343 D HN 0.293 nan 8.370 nan 0.000 0.475 344 A N 0.817 123.615 122.820 -0.037 0.000 1.969 344 A HA -0.106 4.280 4.320 0.110 0.000 0.218 344 A C 0.636 178.200 177.584 -0.033 0.000 1.169 344 A CA 1.158 53.159 52.037 -0.060 0.000 0.635 344 A CB -0.333 18.579 19.000 -0.146 0.000 0.810 344 A HN 0.514 nan 8.150 nan 0.000 0.445 345 E N 0.607 120.784 120.200 -0.038 0.000 2.301 345 E HA 0.437 4.853 4.350 0.110 0.000 0.275 345 E C -0.318 176.225 176.600 -0.096 0.000 1.030 345 E CA -0.092 56.266 56.400 -0.070 0.000 0.852 345 E CB 1.062 30.732 29.700 -0.049 0.000 1.060 345 E HN 0.194 nan 8.360 nan 0.000 0.401 346 S N 2.283 117.843 115.700 -0.234 0.000 2.549 346 S HA 0.308 4.844 4.470 0.110 0.000 0.279 346 S C -0.175 174.313 174.600 -0.185 0.000 1.321 346 S CA -0.453 57.516 58.200 -0.386 0.000 1.054 346 S CB 0.124 62.603 63.200 -1.202 0.000 0.899 346 S HN 0.274 nan 8.310 nan 0.000 0.497 347 L N 1.942 123.210 121.223 0.075 0.000 2.341 347 L HA 0.912 5.318 4.340 0.110 0.000 0.267 347 L C -0.161 176.962 176.870 0.422 0.000 1.009 347 L CA -0.897 54.072 54.840 0.215 0.000 0.819 347 L CB 1.839 43.971 42.059 0.122 0.000 1.323 347 L HN 0.679 nan 8.230 nan 0.000 0.425 348 A N 1.991 125.024 122.820 0.355 0.000 2.515 348 A HA 0.779 5.165 4.320 0.110 0.000 0.298 348 A C -1.456 176.260 177.584 0.220 0.000 1.059 348 A CA -0.489 51.736 52.037 0.313 0.000 0.698 348 A CB 2.130 21.317 19.000 0.311 0.000 1.289 348 A HN 0.722 nan 8.150 nan 0.000 0.404 349 Q N 1.066 120.979 119.800 0.188 0.000 2.418 349 Q HA 0.538 4.944 4.340 0.110 0.000 0.282 349 Q C -1.555 174.546 176.000 0.167 0.000 1.044 349 Q CA -0.782 55.121 55.803 0.166 0.000 0.813 349 Q CB 1.814 30.634 28.738 0.136 0.000 1.428 349 Q HN 0.849 nan 8.270 nan 0.000 0.402 350 H N 2.439 121.540 119.070 0.052 0.000 2.675 350 H HA 0.234 4.856 4.556 0.110 0.000 0.258 350 H C -2.233 173.114 175.328 0.031 0.000 1.271 350 H CA -2.044 54.006 56.048 0.004 0.000 1.462 350 H CB 1.544 31.322 29.762 0.027 0.000 1.467 350 H HN 0.493 nan 8.280 nan 0.000 0.501 351 P HA -0.277 nan 4.420 nan 0.000 0.219 351 P C 1.448 178.664 177.300 -0.139 0.000 1.158 351 P CA 2.645 65.697 63.100 -0.081 0.000 0.895 351 P CB 0.144 31.752 31.700 -0.154 0.000 0.792 352 A N -0.667 121.902 122.820 -0.419 0.000 1.978 352 A HA -0.190 4.196 4.320 0.110 0.000 0.220 352 A C 2.118 179.593 177.584 -0.182 0.000 1.170 352 A CA 2.381 54.238 52.037 -0.301 0.000 0.636 352 A CB -1.280 17.501 19.000 -0.365 0.000 0.810 352 A HN 0.395 nan 8.150 nan 0.000 0.448 353 S N -3.021 112.536 115.700 -0.238 0.000 2.559 353 S HA 0.476 5.012 4.470 0.110 0.000 0.226 353 S C 1.079 175.712 174.600 0.054 0.000 1.000 353 S CA 0.222 58.437 58.200 0.026 0.000 0.948 353 S CB 0.037 63.378 63.200 0.234 0.000 0.870 353 S HN 0.440 nan 8.310 nan 0.000 0.497 354 M N 1.304 120.924 119.600 0.034 0.000 3.114 354 M HA 0.170 4.716 4.480 0.110 0.000 0.152 354 M C 2.345 178.682 176.300 0.061 0.000 1.756 354 M CA 0.968 56.306 55.300 0.063 0.000 1.654 354 M CB -0.446 32.207 32.600 0.089 0.000 0.853 354 M HN 0.290 nan 8.290 nan 0.000 0.596 355 T N -1.565 113.051 114.554 0.103 0.000 2.833 355 T HA -0.152 4.264 4.350 0.110 0.000 0.269 355 T C 0.845 175.517 174.700 -0.048 0.000 1.054 355 T CA 1.608 63.739 62.100 0.051 0.000 1.135 355 T CB -0.590 68.346 68.868 0.113 0.000 0.869 355 T HN 0.407 nan 8.240 nan 0.000 0.466 356 H N 0.693 119.810 119.070 0.079 0.000 2.469 356 H HA 0.471 5.093 4.556 0.110 0.000 0.286 356 H C 1.897 177.288 175.328 0.106 0.000 1.106 356 H CA 0.003 56.177 56.048 0.211 0.000 1.055 356 H CB 0.163 30.106 29.762 0.302 0.000 1.618 356 H HN 0.495 nan 8.280 nan 0.000 0.559 357 S N -0.661 115.088 115.700 0.081 0.000 2.447 357 S HA -0.185 4.351 4.470 0.110 0.000 0.233 357 S C 2.108 176.704 174.600 -0.008 0.000 1.006 357 S CA 0.988 59.209 58.200 0.035 0.000 0.957 357 S CB -0.154 63.055 63.200 0.015 0.000 0.773 357 S HN 0.463 nan 8.310 nan 0.000 0.507 358 S N -0.131 115.503 115.700 -0.109 0.000 2.436 358 S HA 0.122 4.659 4.470 0.110 0.000 0.228 358 S C 0.486 175.001 174.600 -0.142 0.000 1.014 358 S CA -0.337 57.756 58.200 -0.178 0.000 0.950 358 S CB -0.748 62.264 63.200 -0.312 0.000 0.784 358 S HN 0.505 nan 8.310 nan 0.000 0.504 359 Y N 3.431 123.754 120.300 0.038 0.000 2.296 359 Y HA 0.390 5.006 4.550 0.110 0.000 0.343 359 Y C 1.564 177.469 175.900 0.007 0.000 1.292 359 Y CA -0.250 57.870 58.100 0.034 0.000 1.490 359 Y CB 0.032 38.535 38.460 0.071 0.000 1.359 359 Y HN 0.220 nan 8.280 nan 0.000 0.599 360 T N -2.184 112.478 114.554 0.179 0.000 2.902 360 T HA 0.277 4.693 4.350 0.110 0.000 0.280 360 T C -2.107 172.616 174.700 0.039 0.000 0.992 360 T CA -2.019 60.124 62.100 0.072 0.000 1.015 360 T CB 1.489 70.377 68.868 0.034 0.000 1.044 360 T HN 0.270 nan 8.240 nan 0.000 0.520 361 P HA -0.098 nan 4.420 nan 0.000 0.216 361 P C 1.415 178.686 177.300 -0.049 0.000 1.150 361 P CA 1.091 64.182 63.100 -0.015 0.000 0.843 361 P CB 0.119 31.812 31.700 -0.011 0.000 0.787 362 E N -0.102 120.065 120.200 -0.055 0.000 2.106 362 E HA -0.196 4.220 4.350 0.110 0.000 0.192 362 E C 1.760 178.273 176.600 -0.145 0.000 0.984 362 E CA 0.971 57.319 56.400 -0.087 0.000 0.806 362 E CB -0.190 29.462 29.700 -0.079 0.000 0.750 362 E HN 0.293 nan 8.360 nan 0.000 0.458 363 E N 0.111 120.213 120.200 -0.163 0.000 2.106 363 E HA -0.153 4.263 4.350 0.110 0.000 0.192 363 E C 2.270 178.567 176.600 -0.506 0.000 0.984 363 E CA 0.582 56.778 56.400 -0.339 0.000 0.806 363 E CB -0.014 29.557 29.700 -0.215 0.000 0.750 363 E HN 0.190 nan 8.360 nan 0.000 0.458 364 R N 0.589 120.937 120.500 -0.253 0.000 2.075 364 R HA -0.078 4.328 4.340 0.110 0.000 0.232 364 R C 2.438 178.607 176.300 -0.219 0.000 1.126 364 R CA 1.092 57.066 56.100 -0.210 0.000 0.963 364 R CB -0.322 29.928 30.300 -0.084 0.000 0.858 364 R HN 0.104 nan 8.270 nan 0.000 0.435 365 A N 0.591 123.312 122.820 -0.165 0.000 1.908 365 A HA -0.253 4.133 4.320 0.110 0.000 0.218 365 A C 1.904 179.416 177.584 -0.120 0.000 1.181 365 A CA 1.919 53.881 52.037 -0.124 0.000 0.627 365 A CB -0.795 18.154 19.000 -0.086 0.000 0.818 365 A HN 0.417 nan 8.150 nan 0.000 0.445 366 H N -1.741 117.151 119.070 -0.297 0.000 2.489 366 H HA -0.107 4.515 4.556 0.110 0.000 0.293 366 H C 0.894 176.108 175.328 -0.191 0.000 1.066 366 H CA 1.548 57.414 56.048 -0.303 0.000 1.305 366 H CB -0.349 29.136 29.762 -0.462 0.000 1.386 366 H HN 0.677 nan 8.280 nan 0.000 0.551 367 Y N -1.140 118.945 120.300 -0.357 0.000 2.571 367 Y HA 0.206 4.823 4.550 0.111 0.000 0.275 367 Y C 1.483 177.164 175.900 -0.366 0.000 1.179 367 Y CA -0.384 57.439 58.100 -0.462 0.000 1.242 367 Y CB 0.626 38.816 38.460 -0.450 0.000 1.126 367 Y HN 0.396 nan 8.280 nan 0.000 0.524 368 G N 1.569 110.278 108.800 -0.152 0.000 2.198 368 G HA2 -0.262 3.764 3.960 0.110 0.000 0.260 368 G HA3 -0.262 3.764 3.960 0.110 0.000 0.260 368 G C -0.383 174.395 174.900 -0.204 0.000 1.025 368 G CA -0.113 44.887 45.100 -0.166 0.000 0.769 368 G HN 0.231 nan 8.290 nan 0.000 0.507 369 I N 1.892 122.333 120.570 -0.216 0.000 2.382 369 I HA 0.362 4.598 4.170 0.110 0.000 0.285 369 I C 0.925 176.936 176.117 -0.176 0.000 1.007 369 I CA -0.796 60.356 61.300 -0.248 0.000 1.142 369 I CB 1.029 38.806 38.000 -0.372 0.000 1.289 369 I HN 0.338 nan 8.210 nan 0.000 0.453 370 S N 5.187 120.799 115.700 -0.148 0.000 2.632 370 S HA 0.346 4.882 4.470 0.110 0.000 0.271 370 S C 0.939 175.495 174.600 -0.074 0.000 1.260 370 S CA -0.600 57.548 58.200 -0.087 0.000 1.010 370 S CB 1.856 65.030 63.200 -0.043 0.000 0.965 370 S HN 0.485 nan 8.310 nan 0.000 0.534 371 E N 1.590 121.769 120.200 -0.034 0.000 2.204 371 E HA -0.050 4.366 4.350 0.110 0.000 0.195 371 E C 1.620 178.282 176.600 0.103 0.000 0.990 371 E CA 1.380 57.783 56.400 0.005 0.000 0.821 371 E CB -0.713 28.999 29.700 0.020 0.000 0.750 371 E HN 0.901 nan 8.360 nan 0.000 0.477 372 G N 0.644 109.477 108.800 0.055 0.000 3.277 372 G HA2 0.125 4.151 3.960 0.110 0.000 0.243 372 G HA3 0.125 4.151 3.960 0.110 0.000 0.243 372 G C 0.322 175.196 174.900 -0.044 0.000 1.107 372 G CA -0.452 44.673 45.100 0.042 0.000 0.771 372 G HN 0.094 nan 8.290 nan 0.000 0.544 373 L N 1.791 122.994 121.223 -0.033 0.000 2.513 373 L HA 0.454 4.861 4.340 0.110 0.000 0.272 373 L C -0.502 176.269 176.870 -0.166 0.000 1.187 373 L CA 0.093 54.862 54.840 -0.119 0.000 0.895 373 L CB 1.070 43.050 42.059 -0.131 0.000 1.147 373 L HN -0.127 nan 8.230 nan 0.000 0.483 374 V N 6.437 126.065 119.914 -0.478 0.000 2.588 374 V HA 0.574 4.760 4.120 0.110 0.000 0.304 374 V C -0.104 175.744 176.094 -0.410 0.000 1.042 374 V CA -0.725 61.259 62.300 -0.527 0.000 0.877 374 V CB 1.883 33.032 31.823 -1.123 0.000 0.996 374 V HN 0.739 nan 8.190 nan 0.000 0.425 375 R N 4.605 125.029 120.500 -0.126 0.000 2.445 375 R HA 0.792 5.198 4.340 0.110 0.000 0.308 375 R C -1.373 174.996 176.300 0.114 0.000 0.961 375 R CA -0.610 55.484 56.100 -0.010 0.000 0.862 375 R CB 1.903 32.224 30.300 0.037 0.000 1.144 375 R HN 0.554 nan 8.270 nan 0.000 0.447 376 L N 1.056 122.389 121.223 0.183 0.000 2.365 376 L HA 0.429 4.835 4.340 0.110 0.000 0.273 376 L C -0.160 176.882 176.870 0.286 0.000 1.000 376 L CA -0.746 54.271 54.840 0.295 0.000 0.819 376 L CB 2.248 44.520 42.059 0.355 0.000 1.284 376 L HN 0.523 nan 8.230 nan 0.000 0.418 377 S N 2.475 118.348 115.700 0.289 0.000 2.528 377 S HA 0.418 4.954 4.470 0.110 0.000 0.303 377 S C -0.401 174.334 174.600 0.226 0.000 1.123 377 S CA -0.559 57.753 58.200 0.187 0.000 1.138 377 S CB 0.462 63.704 63.200 0.070 0.000 0.984 377 S HN 0.305 nan 8.310 nan 0.000 0.474 378 V N 5.664 125.741 119.914 0.272 0.000 2.479 378 V HA 0.398 4.584 4.120 0.110 0.000 0.281 378 V C 1.487 177.736 176.094 0.259 0.000 1.031 378 V CA 0.275 62.729 62.300 0.258 0.000 1.038 378 V CB 0.528 32.525 31.823 0.290 0.000 0.981 378 V HN 0.892 nan 8.190 nan 0.000 0.478 379 G N 3.693 112.550 108.800 0.095 0.000 2.531 379 G HA2 0.439 4.465 3.960 0.110 0.000 0.253 379 G HA3 0.439 4.465 3.960 0.110 0.000 0.253 379 G C 0.438 175.346 174.900 0.014 0.000 1.439 379 G CA -0.753 44.428 45.100 0.135 0.000 1.056 379 G HN 0.643 nan 8.290 nan 0.000 0.555 380 L N -0.160 121.002 121.223 -0.102 0.000 2.667 380 L HA 0.259 4.665 4.340 0.110 0.000 0.232 380 L C 0.458 177.265 176.870 -0.106 0.000 1.138 380 L CA -0.073 54.667 54.840 -0.166 0.000 0.921 380 L CB -0.221 41.705 42.059 -0.222 0.000 1.180 380 L HN 0.335 nan 8.230 nan 0.000 0.487 381 E N 0.393 120.535 120.200 -0.096 0.000 2.410 381 E HA -0.016 4.400 4.350 0.110 0.000 0.255 381 E C 0.114 176.679 176.600 -0.059 0.000 1.194 381 E CA -0.205 56.147 56.400 -0.081 0.000 0.955 381 E CB 0.378 30.017 29.700 -0.102 0.000 0.988 381 E HN -0.038 nan 8.360 nan 0.000 0.461 382 D N 0.875 121.248 120.400 -0.046 0.000 2.450 382 D HA -0.085 4.621 4.640 0.110 0.000 0.247 382 D C 0.884 177.168 176.300 -0.028 0.000 1.162 382 D CA -0.043 53.937 54.000 -0.034 0.000 0.879 382 D CB 0.620 41.402 40.800 -0.029 0.000 1.163 382 D HN 0.354 nan 8.370 nan 0.000 0.472 383 I N 4.177 124.734 120.570 -0.020 0.000 2.315 383 I HA -0.274 3.963 4.170 0.110 0.000 0.251 383 I C 1.421 177.519 176.117 -0.032 0.000 1.125 383 I CA 1.484 62.777 61.300 -0.012 0.000 1.392 383 I CB -0.052 37.944 38.000 -0.006 0.000 1.065 383 I HN 0.380 nan 8.210 nan 0.000 0.424 384 D N 0.533 120.910 120.400 -0.038 0.000 2.178 384 D HA -0.158 4.548 4.640 0.110 0.000 0.201 384 D C 1.712 177.981 176.300 -0.050 0.000 0.980 384 D CA 1.266 55.233 54.000 -0.054 0.000 0.842 384 D CB -0.260 40.515 40.800 -0.041 0.000 0.948 384 D HN 0.438 nan 8.370 nan 0.000 0.472 385 D N 0.145 120.527 120.400 -0.030 0.000 2.149 385 D HA -0.024 4.682 4.640 0.110 0.000 0.201 385 D C 2.379 178.686 176.300 0.013 0.000 0.972 385 D CA 0.225 54.215 54.000 -0.016 0.000 0.835 385 D CB -0.070 40.720 40.800 -0.018 0.000 0.966 385 D HN 0.243 nan 8.370 nan 0.000 0.476 386 L N 0.252 121.494 121.223 0.031 0.000 2.072 386 L HA -0.079 4.327 4.340 0.110 0.000 0.205 386 L C 2.522 179.458 176.870 0.110 0.000 1.079 386 L CA 0.535 55.468 54.840 0.155 0.000 0.752 386 L CB -0.296 41.859 42.059 0.160 0.000 0.906 386 L HN 0.006 nan 8.230 nan 0.000 0.436 387 L N -0.290 120.898 121.223 -0.060 0.000 2.046 387 L HA -0.192 4.214 4.340 0.110 0.000 0.208 387 L C 2.888 179.600 176.870 -0.262 0.000 1.077 387 L CA 1.230 55.892 54.840 -0.295 0.000 0.747 387 L CB -0.674 41.132 42.059 -0.422 0.000 0.896 387 L HN 0.232 nan 8.230 nan 0.000 0.432 388 A N -0.363 122.374 122.820 -0.137 0.000 1.902 388 A HA -0.283 4.103 4.320 0.110 0.000 0.217 388 A C 1.981 179.549 177.584 -0.028 0.000 1.181 388 A CA 2.133 54.122 52.037 -0.080 0.000 0.623 388 A CB -0.594 18.378 19.000 -0.047 0.000 0.818 388 A HN 0.419 nan 8.150 nan 0.000 0.443 389 D N -0.504 119.904 120.400 0.013 0.000 2.097 389 D HA -0.103 4.603 4.640 0.110 0.000 0.197 389 D C 1.874 178.171 176.300 -0.006 0.000 0.984 389 D CA 1.487 55.509 54.000 0.037 0.000 0.826 389 D CB -0.112 40.777 40.800 0.149 0.000 0.973 389 D HN 0.146 nan 8.370 nan 0.000 0.460 390 V N 0.459 120.381 119.914 0.014 0.000 2.358 390 V HA -0.211 3.975 4.120 0.110 0.000 0.246 390 V C 2.571 178.771 176.094 0.176 0.000 1.047 390 V CA 1.884 64.220 62.300 0.060 0.000 1.035 390 V CB -0.641 31.235 31.823 0.089 0.000 0.658 390 V HN 0.313 nan 8.190 nan 0.000 0.452 391 Q N 0.646 120.528 119.800 0.137 0.000 2.061 391 Q HA -0.334 4.072 4.340 0.110 0.000 0.204 391 Q C 2.309 178.392 176.000 0.138 0.000 0.984 391 Q CA 2.498 58.437 55.803 0.227 0.000 0.846 391 Q CB -0.110 28.712 28.738 0.140 0.000 0.902 391 Q HN 0.847 nan 8.270 nan 0.000 0.421 392 Q N -0.303 119.534 119.800 0.062 0.000 2.167 392 Q HA -0.016 4.390 4.340 0.110 0.000 0.202 392 Q C 1.784 177.796 176.000 0.020 0.000 0.970 392 Q CA 1.595 57.418 55.803 0.034 0.000 0.855 392 Q CB -0.625 28.116 28.738 0.006 0.000 0.911 392 Q HN 0.380 nan 8.270 nan 0.000 0.438 393 A N 1.081 123.888 122.820 -0.021 0.000 1.930 393 A HA -0.005 4.382 4.320 0.110 0.000 0.217 393 A C 2.164 179.840 177.584 0.153 0.000 1.175 393 A CA 1.177 53.145 52.037 -0.114 0.000 0.627 393 A CB -0.690 17.955 19.000 -0.592 0.000 0.815 393 A HN 0.401 nan 8.150 nan 0.000 0.443 394 L N -0.825 120.572 121.223 0.289 0.000 2.083 394 L HA -0.170 4.236 4.340 0.110 0.000 0.209 394 L C 2.623 179.583 176.870 0.150 0.000 1.083 394 L CA 1.823 56.839 54.840 0.292 0.000 0.752 394 L CB -0.352 41.825 42.059 0.197 0.000 0.899 394 L HN 0.431 nan 8.230 nan 0.000 0.433 395 K N 0.173 120.637 120.400 0.107 0.000 2.148 395 K HA -0.116 4.270 4.320 0.110 0.000 0.204 395 K C 2.025 178.658 176.600 0.056 0.000 1.050 395 K CA 1.102 57.428 56.287 0.066 0.000 0.942 395 K CB 0.021 32.553 32.500 0.054 0.000 0.724 395 K HN 0.266 nan 8.250 nan 0.000 0.446 396 A N 0.571 123.425 122.820 0.058 0.000 2.067 396 A HA -0.080 4.306 4.320 0.110 0.000 0.217 396 A C 1.941 179.559 177.584 0.057 0.000 1.156 396 A CA 1.450 53.511 52.037 0.040 0.000 0.683 396 A CB -0.427 18.582 19.000 0.014 0.000 0.808 396 A HN 0.476 nan 8.150 nan 0.000 0.455 397 S N 0.299 116.060 115.700 0.102 0.000 2.423 397 S HA 0.273 4.809 4.470 0.110 0.000 0.231 397 S C 1.259 175.892 174.600 0.055 0.000 1.014 397 S CA 0.605 58.869 58.200 0.107 0.000 0.965 397 S CB -0.737 62.567 63.200 0.173 0.000 0.785 397 S HN 0.871 nan 8.310 nan 0.000 0.495 398 A N 0.000 122.847 122.820 0.045 0.000 2.254 398 A HA 0.000 4.386 4.320 0.110 0.000 0.244 398 A CA 0.000 52.052 52.037 0.025 0.000 0.836 398 A CB 0.000 19.012 19.000 0.020 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486