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 1iru_1_D DATA FIRST_RESID 2 DATA SEQUENCE SYDRAITVFS PDGHLFQVEY AQEAVKKGST AVGVRGRDIV VLGVEKKSVA DATA SEQUENCE KLQDERTVRK ICALDDNVCM AFAGLTADAR IVINRARVEC QSHRLTVEDP DATA SEQUENCE VTVEYITRYI ASLKQRYTQS NGRRPFGISA LIVGFDFDGT PRLYQTDPSG DATA SEQUENCE TYHAWKANAI GRGAKSVREF LEKNYTDEAI ETDDLTIKLV IKALLEVVQS DATA SEQUENCE GGKNIELAVM RRDQSLKILN PEEIEKYVAE IEKEKEENEK KKQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.665 174.600 0.108 0.000 1.055 2 S CA 0.000 58.237 58.200 0.061 0.000 1.107 2 S CB 0.000 63.219 63.200 0.032 0.000 0.593 3 Y N 2.493 122.777 120.300 -0.027 0.000 2.531 3 Y HA 0.370 4.920 4.550 -0.000 0.000 0.347 3 Y C 0.360 176.237 175.900 -0.038 0.000 1.024 3 Y CA -0.419 57.663 58.100 -0.029 0.000 1.306 3 Y CB 0.461 38.903 38.460 -0.030 0.000 1.149 3 Y HN 0.798 nan 8.280 nan 0.000 0.527 4 D N 4.370 124.623 120.400 -0.245 0.000 2.369 4 D HA 0.028 4.667 4.640 -0.000 0.000 0.211 4 D C 0.607 176.668 176.300 -0.399 0.000 1.077 4 D CA -0.000 53.836 54.000 -0.273 0.000 0.842 4 D CB 0.140 40.857 40.800 -0.139 0.000 0.947 4 D HN 0.465 nan 8.370 nan 0.000 0.509 5 R N 1.133 121.201 120.500 -0.719 0.000 2.697 5 R HA 0.132 4.472 4.340 -0.000 0.000 0.265 5 R C -0.229 175.854 176.300 -0.362 0.000 1.009 5 R CA 0.118 55.897 56.100 -0.535 0.000 1.099 5 R CB 0.376 30.262 30.300 -0.691 0.000 0.965 5 R HN -0.100 nan 8.270 nan 0.000 0.428 6 A N 6.018 128.713 122.820 -0.208 0.000 2.310 6 A HA 0.242 4.562 4.320 -0.000 0.000 0.300 6 A C 0.842 178.354 177.584 -0.120 0.000 1.269 6 A CA -0.659 51.290 52.037 -0.147 0.000 0.909 6 A CB 0.112 19.055 19.000 -0.095 0.000 1.144 6 A HN 0.727 nan 8.150 nan 0.000 0.540 7 I N 1.702 122.202 120.570 -0.117 0.000 2.339 7 I HA -0.016 4.154 4.170 -0.000 0.000 0.245 7 I C 1.018 177.093 176.117 -0.069 0.000 1.096 7 I CA 1.353 62.611 61.300 -0.071 0.000 1.408 7 I CB -0.966 37.002 38.000 -0.053 0.000 1.092 7 I HN 0.413 nan 8.210 nan 0.000 0.423 8 T N 3.987 118.484 114.554 -0.095 0.000 2.743 8 T HA 0.530 4.880 4.350 -0.000 0.000 0.292 8 T C -0.081 174.536 174.700 -0.138 0.000 0.972 8 T CA -0.314 61.715 62.100 -0.118 0.000 0.967 8 T CB 1.442 70.228 68.868 -0.137 0.000 0.926 8 T HN 0.082 nan 8.240 nan 0.000 0.459 9 V N 0.794 120.636 119.914 -0.121 0.000 3.102 9 V HA 0.770 4.890 4.120 -0.000 0.000 0.312 9 V C -0.749 175.295 176.094 -0.083 0.000 1.135 9 V CA -1.486 60.761 62.300 -0.090 0.000 1.022 9 V CB 1.350 33.169 31.823 -0.006 0.000 1.056 9 V HN 0.653 nan 8.190 nan 0.000 0.436 10 F N 1.114 121.081 119.950 0.029 0.000 2.410 10 F HA 0.632 5.159 4.527 -0.000 0.000 0.334 10 F C 1.145 176.989 175.800 0.073 0.000 1.134 10 F CA 0.654 58.684 58.000 0.050 0.000 1.227 10 F CB 1.502 40.513 39.000 0.019 0.000 1.194 10 F HN 0.670 nan 8.300 nan 0.000 0.571 11 S N 1.910 117.820 115.700 0.350 0.000 2.689 11 S HA 0.321 4.791 4.470 -0.000 0.000 0.306 11 S C -1.707 173.000 174.600 0.179 0.000 1.104 11 S CA -1.137 57.219 58.200 0.259 0.000 0.973 11 S CB 1.822 65.274 63.200 0.421 0.000 1.121 11 S HN 0.323 nan 8.310 nan 0.000 0.523 12 P HA -0.216 nan 4.420 nan 0.000 0.219 12 P C 0.512 177.828 177.300 0.027 0.000 1.158 12 P CA 1.601 64.739 63.100 0.062 0.000 0.895 12 P CB -0.053 31.685 31.700 0.062 0.000 0.792 13 D N -3.035 117.378 120.400 0.023 0.000 2.339 13 D HA 0.168 4.808 4.640 -0.000 0.000 0.217 13 D C 1.099 177.259 176.300 -0.232 0.000 1.050 13 D CA 0.556 54.501 54.000 -0.093 0.000 0.856 13 D CB -0.715 40.033 40.800 -0.087 0.000 0.922 13 D HN 0.262 nan 8.370 nan 0.000 0.518 14 G N 0.411 109.147 108.800 -0.107 0.000 2.164 14 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.212 14 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.212 14 G C -0.447 174.475 174.900 0.038 0.000 1.031 14 G CA -0.488 44.598 45.100 -0.024 0.000 0.730 14 G HN 0.461 nan 8.290 nan 0.000 0.501 15 H N -0.842 118.358 119.070 0.217 0.000 2.573 15 H HA 0.601 5.157 4.556 -0.000 0.000 0.351 15 H C 0.359 175.688 175.328 0.003 0.000 1.163 15 H CA -0.889 55.180 56.048 0.035 0.000 1.205 15 H CB 1.553 31.195 29.762 -0.199 0.000 1.605 15 H HN 0.142 nan 8.280 nan 0.000 0.525 16 L N 3.244 124.449 121.223 -0.031 0.000 2.426 16 L HA 0.134 4.474 4.340 -0.000 0.000 0.255 16 L C 0.721 177.466 176.870 -0.208 0.000 1.080 16 L CA -0.347 54.400 54.840 -0.156 0.000 0.960 16 L CB -0.039 41.860 42.059 -0.267 0.000 1.326 16 L HN 0.467 nan 8.230 nan 0.000 0.441 17 F N 0.152 119.938 119.950 -0.273 0.000 2.087 17 F HA -0.290 4.237 4.527 -0.000 0.000 0.299 17 F C 2.488 177.785 175.800 -0.838 0.000 1.100 17 F CA 1.511 59.151 58.000 -0.599 0.000 1.226 17 F CB -0.148 38.423 39.000 -0.714 0.000 0.983 17 F HN 0.511 nan 8.300 nan 0.000 0.479 18 Q N 0.026 119.603 119.800 -0.372 0.000 2.297 18 Q HA -0.140 4.200 4.340 -0.000 0.000 0.208 18 Q C 2.455 178.388 176.000 -0.111 0.000 0.981 18 Q CA 1.281 56.950 55.803 -0.224 0.000 0.876 18 Q CB -0.688 27.987 28.738 -0.105 0.000 0.921 18 Q HN 0.366 nan 8.270 nan 0.000 0.446 19 V N 0.373 120.204 119.914 -0.139 0.000 2.379 19 V HA -0.145 3.975 4.120 -0.000 0.000 0.243 19 V C 1.991 178.057 176.094 -0.046 0.000 1.035 19 V CA 1.281 63.538 62.300 -0.071 0.000 1.035 19 V CB -0.425 31.345 31.823 -0.087 0.000 0.673 19 V HN 0.307 nan 8.190 nan 0.000 0.457 20 E N -0.507 119.619 120.200 -0.124 0.000 2.153 20 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 20 E C 2.107 178.798 176.600 0.152 0.000 0.988 20 E CA 1.535 57.893 56.400 -0.069 0.000 0.811 20 E CB -0.215 29.334 29.700 -0.251 0.000 0.746 20 E HN 0.727 nan 8.360 nan 0.000 0.466 21 Y N 0.399 120.699 120.300 0.000 0.000 2.220 21 Y HA -0.124 4.426 4.550 0.000 0.000 0.291 21 Y C 2.683 178.598 175.900 0.025 0.000 1.129 21 Y CA 0.015 58.134 58.100 0.032 0.000 1.161 21 Y CB -0.070 38.430 38.460 0.065 0.000 0.997 21 Y HN 0.092 nan 8.280 nan 0.000 0.522 22 A N 0.602 123.535 122.820 0.188 0.000 1.883 22 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 22 A C 1.986 179.629 177.584 0.098 0.000 1.186 22 A CA 1.860 53.969 52.037 0.120 0.000 0.624 22 A CB -0.850 18.201 19.000 0.085 0.000 0.822 22 A HN 0.495 nan 8.150 nan 0.000 0.444 23 Q N -0.734 119.116 119.800 0.083 0.000 2.234 23 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 23 Q C 1.895 177.932 176.000 0.061 0.000 0.980 23 Q CA 1.389 57.230 55.803 0.063 0.000 0.869 23 Q CB -0.097 28.666 28.738 0.041 0.000 0.912 23 Q HN 0.635 nan 8.270 nan 0.000 0.436 24 E N 0.284 120.530 120.200 0.076 0.000 2.072 24 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 24 E C 1.970 178.597 176.600 0.044 0.000 0.982 24 E CA 1.071 57.502 56.400 0.052 0.000 0.803 24 E CB -0.242 29.486 29.700 0.047 0.000 0.755 24 E HN 0.356 nan 8.360 nan 0.000 0.453 25 A N 1.239 124.094 122.820 0.059 0.000 1.972 25 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 25 A C 2.601 180.220 177.584 0.058 0.000 1.169 25 A CA 1.226 53.295 52.037 0.055 0.000 0.635 25 A CB -0.634 18.407 19.000 0.068 0.000 0.810 25 A HN 0.125 nan 8.150 nan 0.000 0.446 26 V N 0.122 120.074 119.914 0.063 0.000 2.343 26 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 26 V C 3.208 179.324 176.094 0.037 0.000 1.051 26 V CA 2.656 64.992 62.300 0.061 0.000 1.036 26 V CB -1.024 30.835 31.823 0.059 0.000 0.654 26 V HN 0.753 nan 8.190 nan 0.000 0.451 27 K N 0.379 120.796 120.400 0.028 0.000 2.032 27 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 27 K C 1.876 178.481 176.600 0.009 0.000 1.048 27 K CA 1.872 58.167 56.287 0.014 0.000 0.927 27 K CB -0.761 31.747 32.500 0.013 0.000 0.712 27 K HN 0.597 nan 8.250 nan 0.000 0.441 28 K N 0.461 120.870 120.400 0.015 0.000 2.632 28 K HA 0.102 4.422 4.320 -0.000 0.000 0.196 28 K C 0.844 177.451 176.600 0.012 0.000 1.023 28 K CA 0.087 56.380 56.287 0.010 0.000 1.098 28 K CB -0.117 32.390 32.500 0.013 0.000 0.862 28 K HN 0.447 nan 8.250 nan 0.000 0.504 29 G N 0.025 108.832 108.800 0.012 0.000 2.434 29 G HA2 0.181 4.141 3.960 -0.000 0.000 0.330 29 G HA3 0.181 4.141 3.960 -0.000 0.000 0.330 29 G C -0.635 174.247 174.900 -0.030 0.000 1.155 29 G CA -0.649 44.455 45.100 0.005 0.000 0.917 29 G HN 0.009 nan 8.290 nan 0.000 0.493 30 S N 0.831 116.498 115.700 -0.055 0.000 2.546 30 S HA 0.152 4.622 4.470 -0.000 0.000 0.290 30 S C 1.006 175.546 174.600 -0.099 0.000 1.262 30 S CA -0.077 58.075 58.200 -0.080 0.000 1.083 30 S CB 0.166 63.303 63.200 -0.105 0.000 0.859 30 S HN 0.684 nan 8.310 nan 0.000 0.495 31 T N 3.263 117.771 114.554 -0.076 0.000 2.854 31 T HA 0.322 4.672 4.350 -0.000 0.000 0.336 31 T C 0.261 174.900 174.700 -0.102 0.000 1.095 31 T CA 0.100 62.154 62.100 -0.076 0.000 1.118 31 T CB 0.213 69.047 68.868 -0.057 0.000 1.025 31 T HN 0.834 nan 8.240 nan 0.000 0.549 32 A N 1.421 124.179 122.820 -0.102 0.000 2.480 32 A HA 0.628 4.948 4.320 -0.000 0.000 0.289 32 A C -0.445 177.077 177.584 -0.103 0.000 1.044 32 A CA -0.862 51.106 52.037 -0.114 0.000 0.761 32 A CB 1.140 20.050 19.000 -0.150 0.000 1.289 32 A HN 1.038 nan 8.150 nan 0.000 0.401 33 V N -0.300 119.565 119.914 -0.081 0.000 2.960 33 V HA 1.058 5.178 4.120 -0.000 0.000 0.315 33 V C 0.162 176.216 176.094 -0.066 0.000 1.087 33 V CA -0.212 62.042 62.300 -0.076 0.000 0.982 33 V CB 1.673 33.476 31.823 -0.033 0.000 1.039 33 V HN 1.846 nan 8.190 nan 0.000 0.437 34 G N 0.803 109.557 108.800 -0.076 0.000 2.719 34 G HA2 0.710 4.670 3.960 -0.000 0.000 0.298 34 G HA3 0.710 4.670 3.960 -0.000 0.000 0.298 34 G C -1.151 173.728 174.900 -0.034 0.000 1.411 34 G CA -0.134 44.937 45.100 -0.048 0.000 0.991 34 G HN 1.865 nan 8.290 nan 0.000 0.509 35 V N -0.747 119.173 119.914 0.010 0.000 2.709 35 V HA 0.797 4.917 4.120 -0.000 0.000 0.308 35 V C -0.315 175.830 176.094 0.085 0.000 1.062 35 V CA -1.391 60.940 62.300 0.052 0.000 0.901 35 V CB 1.886 33.779 31.823 0.116 0.000 1.003 35 V HN 0.870 nan 8.190 nan 0.000 0.425 36 R N 2.869 123.439 120.500 0.117 0.000 2.215 36 R HA 0.639 4.979 4.340 -0.000 0.000 0.336 36 R C 0.470 176.875 176.300 0.176 0.000 0.996 36 R CA 0.270 56.444 56.100 0.122 0.000 0.847 36 R CB 1.055 31.408 30.300 0.088 0.000 1.127 36 R HN 1.129 nan 8.270 nan 0.000 0.465 37 G N 2.523 111.389 108.800 0.109 0.000 2.829 37 G HA2 0.138 4.098 3.960 -0.000 0.000 0.173 37 G HA3 0.138 4.098 3.960 -0.000 0.000 0.173 37 G C 0.208 175.142 174.900 0.055 0.000 1.476 37 G CA -0.382 44.763 45.100 0.074 0.000 1.072 37 G HN 0.625 nan 8.290 nan 0.000 0.577 38 R N -1.363 119.155 120.500 0.031 0.000 2.513 38 R HA 0.253 4.593 4.340 -0.000 0.000 0.245 38 R C 0.377 176.691 176.300 0.023 0.000 0.908 38 R CA 0.163 56.278 56.100 0.026 0.000 1.023 38 R CB 1.018 31.325 30.300 0.012 0.000 1.338 38 R HN 0.346 nan 8.270 nan 0.000 0.575 39 D N -0.666 119.747 120.400 0.021 0.000 2.502 39 D HA 0.243 4.883 4.640 -0.000 0.000 0.232 39 D C 0.022 176.336 176.300 0.023 0.000 1.137 39 D CA 0.626 54.638 54.000 0.019 0.000 0.827 39 D CB 1.457 42.264 40.800 0.013 0.000 1.141 39 D HN 0.098 nan 8.370 nan 0.000 0.517 40 I N 0.752 121.338 120.570 0.027 0.000 2.702 40 I HA 0.421 4.591 4.170 -0.000 0.000 0.287 40 I C -0.891 175.248 176.117 0.037 0.000 1.342 40 I CA -0.909 60.408 61.300 0.029 0.000 1.063 40 I CB 1.602 39.616 38.000 0.023 0.000 1.331 40 I HN -0.252 nan 8.210 nan 0.000 0.427 41 V N 5.260 125.198 119.914 0.040 0.000 2.539 41 V HA 0.920 5.040 4.120 -0.000 0.000 0.292 41 V C 0.698 176.815 176.094 0.037 0.000 1.045 41 V CA -0.183 62.145 62.300 0.046 0.000 0.945 41 V CB 1.110 32.963 31.823 0.049 0.000 0.993 41 V HN 1.821 nan 8.190 nan 0.000 0.464 42 V N 3.483 123.419 119.914 0.037 0.000 2.960 42 V HA 1.023 5.143 4.120 -0.000 0.000 0.315 42 V C -0.367 175.737 176.094 0.016 0.000 1.087 42 V CA -0.690 61.626 62.300 0.026 0.000 0.982 42 V CB 1.991 33.831 31.823 0.028 0.000 1.039 42 V HN 1.355 nan 8.190 nan 0.000 0.437 43 L N 1.679 122.906 121.223 0.006 0.000 2.505 43 L HA 1.064 5.404 4.340 -0.000 0.000 0.259 43 L C -0.116 176.744 176.870 -0.016 0.000 0.952 43 L CA -0.185 54.650 54.840 -0.009 0.000 0.840 43 L CB 1.522 43.574 42.059 -0.011 0.000 1.358 43 L HN 1.926 nan 8.230 nan 0.000 0.409 44 G N 0.129 108.912 108.800 -0.028 0.000 2.701 44 G HA2 0.705 4.665 3.960 -0.000 0.000 0.300 44 G HA3 0.705 4.665 3.960 -0.000 0.000 0.300 44 G C -1.311 173.554 174.900 -0.058 0.000 1.410 44 G CA -0.355 44.725 45.100 -0.033 0.000 1.014 44 G HN 1.934 nan 8.290 nan 0.000 0.509 45 V N 1.845 121.716 119.914 -0.071 0.000 2.333 45 V HA 0.670 4.790 4.120 -0.000 0.000 0.274 45 V C 0.786 176.831 176.094 -0.083 0.000 1.028 45 V CA 0.539 62.777 62.300 -0.104 0.000 0.851 45 V CB 0.147 31.882 31.823 -0.147 0.000 1.000 45 V HN 1.198 nan 8.190 nan 0.000 0.456 46 E N 4.656 124.809 120.200 -0.078 0.000 4.318 46 E HA 0.232 4.582 4.350 -0.000 0.000 0.486 46 E C 1.388 177.952 176.600 -0.061 0.000 1.535 46 E CA 0.344 56.708 56.400 -0.060 0.000 3.006 46 E CB -0.387 29.280 29.700 -0.055 0.000 1.318 46 E HN 1.983 nan 8.360 nan 0.000 0.636 47 K N -0.632 119.738 120.400 -0.050 0.000 4.444 47 K HA 0.011 4.331 4.320 -0.000 0.000 0.268 47 K C 1.231 177.804 176.600 -0.044 0.000 0.708 47 K CA 2.296 58.558 56.287 -0.042 0.000 0.558 47 K CB -2.703 29.774 32.500 -0.039 0.000 2.122 47 K HN 1.402 nan 8.250 nan 0.000 0.395 48 K N 0.352 120.727 120.400 -0.042 0.000 2.569 48 K HA 0.558 4.878 4.320 -0.000 0.000 0.193 48 K C 1.586 178.171 176.600 -0.025 0.000 1.026 48 K CA 1.243 57.507 56.287 -0.039 0.000 1.093 48 K CB -1.553 30.925 32.500 -0.037 0.000 0.849 48 K HN 2.359 nan 8.250 nan 0.000 0.509 49 S N -0.915 114.772 115.700 -0.022 0.000 3.243 49 S HA 0.064 4.534 4.470 -0.000 0.000 0.333 49 S C 0.864 175.457 174.600 -0.011 0.000 0.913 49 S CA 0.538 58.730 58.200 -0.015 0.000 1.310 49 S CB -2.400 60.794 63.200 -0.011 0.000 0.894 49 S HN 1.953 nan 8.310 nan 0.000 0.498 50 V N 0.417 120.324 119.914 -0.012 0.000 2.358 50 V HA 0.494 4.614 4.120 -0.000 0.000 0.234 50 V C 1.596 177.686 176.094 -0.006 0.000 1.239 50 V CA 1.143 63.438 62.300 -0.009 0.000 1.343 50 V CB -1.115 30.702 31.823 -0.010 0.000 1.377 50 V HN 1.754 nan 8.190 nan 0.000 0.487 51 A N 3.387 126.205 122.820 -0.004 0.000 2.239 51 A HA 0.125 4.445 4.320 -0.000 0.000 0.209 51 A C 2.026 179.609 177.584 -0.002 0.000 1.171 51 A CA 0.843 52.878 52.037 -0.003 0.000 0.768 51 A CB -0.308 18.692 19.000 -0.001 0.000 0.790 51 A HN 0.930 nan 8.150 nan 0.000 0.478 52 K N -3.925 116.474 120.400 -0.002 0.000 5.625 52 K HA -0.347 3.973 4.320 -0.000 0.000 0.420 52 K C 1.394 177.994 176.600 -0.000 0.000 0.485 52 K CA 2.300 58.587 56.287 -0.002 0.000 1.772 52 K CB -2.314 30.185 32.500 -0.002 0.000 1.074 52 K HN 1.065 nan 8.250 nan 0.000 0.653 53 L N 1.020 122.243 121.223 0.000 0.000 2.551 53 L HA 0.132 4.472 4.340 -0.000 0.000 0.228 53 L C 2.217 179.089 176.870 0.002 0.000 1.153 53 L CA 2.786 57.627 54.840 0.001 0.000 0.851 53 L CB -1.779 40.281 42.059 0.001 0.000 0.959 53 L HN 0.564 nan 8.230 nan 0.000 0.451 54 Q N -0.468 119.333 119.800 0.002 0.000 2.763 54 Q HA 0.427 4.767 4.340 -0.000 0.000 0.248 54 Q C 0.396 176.399 176.000 0.004 0.000 1.149 54 Q CA 0.608 56.414 55.803 0.004 0.000 0.781 54 Q CB -0.134 28.606 28.738 0.004 0.000 4.267 54 Q HN 0.713 nan 8.270 nan 0.000 0.430 55 D N -2.727 117.676 120.400 0.005 0.000 2.491 55 D HA 0.342 4.981 4.640 -0.000 0.000 0.232 55 D C 0.906 177.210 176.300 0.007 0.000 1.334 55 D CA 0.886 54.890 54.000 0.006 0.000 0.909 55 D CB -0.026 40.779 40.800 0.007 0.000 1.513 55 D HN 0.724 nan 8.370 nan 0.000 0.514 56 E N 3.349 123.551 120.200 0.004 0.000 2.241 56 E HA -0.351 3.999 4.350 -0.000 0.000 0.244 56 E C 1.697 178.302 176.600 0.008 0.000 1.070 56 E CA 2.313 58.715 56.400 0.004 0.000 0.998 56 E CB -0.763 28.938 29.700 0.002 0.000 0.879 56 E HN 0.571 nan 8.360 nan 0.000 0.501 57 R N 0.540 121.045 120.500 0.009 0.000 2.136 57 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 57 R C 2.439 178.750 176.300 0.018 0.000 1.131 57 R CA 2.575 58.682 56.100 0.012 0.000 0.937 57 R CB -1.363 28.944 30.300 0.011 0.000 0.863 57 R HN 0.682 nan 8.270 nan 0.000 0.435 58 T N -1.523 113.041 114.554 0.017 0.000 3.928 58 T HA 0.144 4.494 4.350 -0.000 0.000 0.247 58 T C 0.678 175.396 174.700 0.030 0.000 0.955 58 T CA 0.491 62.605 62.100 0.022 0.000 0.935 58 T CB -0.042 68.837 68.868 0.018 0.000 1.180 58 T HN 0.138 nan 8.240 nan 0.000 0.660 59 V N 0.170 120.106 119.914 0.036 0.000 5.919 59 V HA 0.149 4.269 4.120 -0.000 0.000 0.972 59 V C -0.203 175.917 176.094 0.043 0.000 2.702 59 V CA -0.651 61.678 62.300 0.048 0.000 4.861 59 V CB -0.320 31.524 31.823 0.035 0.000 0.515 59 V HN 0.641 nan 8.190 nan 0.000 0.668 60 R N 1.206 121.728 120.500 0.036 0.000 2.351 60 R HA 0.388 4.728 4.340 -0.000 0.000 0.318 60 R C 1.117 177.434 176.300 0.029 0.000 1.055 60 R CA 0.532 56.641 56.100 0.015 0.000 0.968 60 R CB 0.430 30.738 30.300 0.014 0.000 0.974 60 R HN 0.368 nan 8.270 nan 0.000 0.439 61 K N 2.996 123.356 120.400 -0.067 0.000 2.699 61 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 61 K C 0.309 176.843 176.600 -0.110 0.000 1.008 61 K CA 0.801 56.954 56.287 -0.222 0.000 1.100 61 K CB -0.778 31.353 32.500 -0.614 0.000 0.878 61 K HN 0.472 nan 8.250 nan 0.000 0.496 62 I N -1.091 119.483 120.570 0.006 0.000 2.465 62 I HA 0.495 4.665 4.170 -0.000 0.000 0.291 62 I C -0.353 175.802 176.117 0.064 0.000 1.014 62 I CA -1.229 60.087 61.300 0.027 0.000 1.093 62 I CB 1.680 39.679 38.000 -0.001 0.000 1.267 62 I HN 0.066 nan 8.210 nan 0.000 0.431 63 C N 3.437 122.780 119.300 0.072 0.000 3.090 63 C HA 0.914 5.374 4.460 -0.000 0.000 0.305 63 C C 0.024 175.038 174.990 0.039 0.000 1.292 63 C CA -0.850 58.203 59.018 0.058 0.000 1.482 63 C CB 1.771 29.553 27.740 0.070 0.000 1.897 63 C HN 0.918 nan 8.230 nan 0.000 0.469 64 A N 1.299 124.135 122.820 0.027 0.000 2.312 64 A HA 0.795 5.115 4.320 -0.000 0.000 0.326 64 A C 0.217 177.808 177.584 0.011 0.000 1.172 64 A CA -0.377 51.671 52.037 0.019 0.000 0.821 64 A CB 0.422 19.431 19.000 0.016 0.000 1.166 64 A HN 0.912 nan 8.150 nan 0.000 0.493 65 L N 0.310 121.537 121.223 0.007 0.000 2.362 65 L HA 0.256 4.596 4.340 -0.000 0.000 0.204 65 L C 0.770 177.637 176.870 -0.006 0.000 1.060 65 L CA 0.454 55.291 54.840 -0.004 0.000 0.827 65 L CB 0.005 42.059 42.059 -0.009 0.000 1.027 65 L HN 0.772 nan 8.230 nan 0.000 0.474 66 D N -1.563 118.837 120.400 0.001 0.000 2.846 66 D HA 0.140 4.780 4.640 -0.000 0.000 0.273 66 D C -0.324 175.980 176.300 0.007 0.000 1.145 66 D CA -0.389 53.612 54.000 0.001 0.000 1.091 66 D CB 1.197 41.999 40.800 0.004 0.000 1.364 66 D HN -0.216 nan 8.370 nan 0.000 0.613 67 D N -1.097 119.307 120.400 0.007 0.000 2.349 67 D HA 0.130 4.770 4.640 -0.000 0.000 0.214 67 D C 0.469 176.778 176.300 0.014 0.000 1.063 67 D CA 0.495 54.500 54.000 0.009 0.000 0.847 67 D CB -0.019 40.784 40.800 0.005 0.000 0.933 67 D HN 0.467 nan 8.370 nan 0.000 0.513 68 N N -0.439 118.272 118.700 0.018 0.000 2.143 68 N HA 0.291 5.031 4.740 -0.000 0.000 0.222 68 N C 0.187 175.717 175.510 0.033 0.000 1.264 68 N CA 0.055 53.120 53.050 0.025 0.000 0.897 68 N CB 1.072 39.574 38.487 0.026 0.000 1.092 68 N HN -0.100 nan 8.380 nan 0.000 0.516 69 V N -0.148 119.783 119.914 0.028 0.000 3.114 69 V HA 0.827 4.947 4.120 -0.000 0.000 0.308 69 V C -0.370 175.741 176.094 0.028 0.000 1.168 69 V CA -1.048 61.273 62.300 0.034 0.000 1.015 69 V CB 1.097 32.939 31.823 0.031 0.000 1.050 69 V HN 0.847 nan 8.190 nan 0.000 0.433 70 C N 2.143 121.464 119.300 0.034 0.000 3.320 70 C HA 0.982 5.442 4.460 -0.000 0.000 0.335 70 C C -0.819 174.195 174.990 0.040 0.000 1.430 70 C CA -0.882 58.155 59.018 0.032 0.000 1.271 70 C CB 1.231 28.989 27.740 0.031 0.000 1.609 70 C HN 1.323 nan 8.230 nan 0.000 0.457 71 M N 1.037 120.663 119.600 0.045 0.000 2.682 71 M HA 0.901 5.381 4.480 -0.000 0.000 0.272 71 M C -1.031 175.313 176.300 0.073 0.000 1.232 71 M CA -0.363 54.971 55.300 0.056 0.000 0.849 71 M CB 1.807 34.439 32.600 0.055 0.000 1.695 71 M HN 1.716 nan 8.290 nan 0.000 0.481 72 A N 1.351 124.212 122.820 0.068 0.000 2.413 72 A HA 0.990 5.310 4.320 -0.000 0.000 0.307 72 A C -1.413 176.233 177.584 0.103 0.000 1.087 72 A CA -0.657 51.404 52.037 0.039 0.000 0.750 72 A CB 1.323 20.297 19.000 -0.042 0.000 1.296 72 A HN 1.204 nan 8.150 nan 0.000 0.423 73 F N -1.141 118.789 119.950 -0.033 0.000 2.692 73 F HA 0.922 5.449 4.527 0.000 0.000 0.320 73 F C -0.391 175.391 175.800 -0.031 0.000 1.123 73 F CA -0.954 57.024 58.000 -0.036 0.000 0.961 73 F CB 1.611 40.587 39.000 -0.039 0.000 1.383 73 F HN 1.003 nan 8.300 nan 0.000 0.483 74 A N 1.280 124.191 122.820 0.151 0.000 2.442 74 A HA 0.865 5.185 4.320 -0.000 0.000 0.284 74 A C -0.281 177.429 177.584 0.210 0.000 1.058 74 A CA 0.021 52.078 52.037 0.033 0.000 0.738 74 A CB 0.671 19.647 19.000 -0.039 0.000 1.242 74 A HN 2.403 nan 8.150 nan 0.000 0.421 75 G N 0.277 109.223 108.800 0.244 0.000 2.334 75 G HA2 0.331 4.291 3.960 -0.000 0.000 0.249 75 G HA3 0.331 4.291 3.960 -0.000 0.000 0.249 75 G C -1.043 173.987 174.900 0.216 0.000 1.327 75 G CA -0.750 44.468 45.100 0.197 0.000 0.979 75 G HN 1.054 nan 8.290 nan 0.000 0.471 76 L N 1.917 123.224 121.223 0.139 0.000 2.615 76 L HA 0.155 4.495 4.340 -0.000 0.000 0.271 76 L C 2.411 179.329 176.870 0.079 0.000 1.183 76 L CA 0.764 55.664 54.840 0.100 0.000 0.933 76 L CB 0.923 43.024 42.059 0.071 0.000 1.199 76 L HN 0.924 nan 8.230 nan 0.000 0.487 77 T N 2.640 117.265 114.554 0.119 0.000 2.607 77 T HA -0.285 4.065 4.350 -0.000 0.000 0.267 77 T C 1.814 176.471 174.700 -0.071 0.000 1.049 77 T CA 1.895 64.049 62.100 0.090 0.000 1.162 77 T CB 0.093 69.044 68.868 0.137 0.000 0.863 77 T HN 0.762 nan 8.240 nan 0.000 0.424 78 A N 1.409 124.217 122.820 -0.021 0.000 1.917 78 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 78 A C 2.164 179.714 177.584 -0.057 0.000 1.182 78 A CA 2.398 54.417 52.037 -0.031 0.000 0.633 78 A CB -1.123 17.881 19.000 0.006 0.000 0.819 78 A HN 0.644 nan 8.150 nan 0.000 0.448 79 D N 0.042 120.422 120.400 -0.033 0.000 2.092 79 D HA -0.083 4.557 4.640 -0.000 0.000 0.193 79 D C 2.284 178.477 176.300 -0.178 0.000 0.994 79 D CA 1.741 55.748 54.000 0.011 0.000 0.828 79 D CB -0.630 40.237 40.800 0.112 0.000 0.963 79 D HN 0.428 nan 8.370 nan 0.000 0.450 80 A N 0.983 123.579 122.820 -0.373 0.000 1.903 80 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 80 A C 2.154 179.457 177.584 -0.469 0.000 1.191 80 A CA 2.168 53.807 52.037 -0.663 0.000 0.638 80 A CB -0.691 17.315 19.000 -1.656 0.000 0.823 80 A HN 0.156 nan 8.150 nan 0.000 0.451 81 R N -0.580 119.713 120.500 -0.344 0.000 2.097 81 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 81 R C 2.042 178.246 176.300 -0.161 0.000 1.135 81 R CA 2.093 58.075 56.100 -0.197 0.000 0.934 81 R CB -0.475 29.758 30.300 -0.112 0.000 0.846 81 R HN 0.486 nan 8.270 nan 0.000 0.431 82 I N 0.654 121.145 120.570 -0.131 0.000 2.113 82 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 82 I C 2.532 178.532 176.117 -0.194 0.000 1.064 82 I CA 1.343 62.583 61.300 -0.099 0.000 1.320 82 I CB -1.246 36.753 38.000 -0.002 0.000 1.028 82 I HN 0.115 nan 8.210 nan 0.000 0.406 83 V N 0.869 120.566 119.914 -0.362 0.000 2.407 83 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 83 V C 2.969 178.914 176.094 -0.248 0.000 1.055 83 V CA 1.937 63.967 62.300 -0.449 0.000 1.049 83 V CB -1.083 30.353 31.823 -0.644 0.000 0.662 83 V HN 0.482 nan 8.190 nan 0.000 0.455 84 I N 0.182 120.622 120.570 -0.216 0.000 2.099 84 I HA -0.251 3.919 4.170 -0.000 0.000 0.239 84 I C 2.126 178.191 176.117 -0.087 0.000 1.066 84 I CA 2.667 63.888 61.300 -0.133 0.000 1.324 84 I CB -1.421 36.506 38.000 -0.122 0.000 1.037 84 I HN 0.471 nan 8.210 nan 0.000 0.401 85 N N -0.102 118.550 118.700 -0.079 0.000 2.573 85 N HA -0.108 4.632 4.740 -0.000 0.000 0.187 85 N C 1.885 177.375 175.510 -0.033 0.000 1.107 85 N CA 0.827 53.849 53.050 -0.047 0.000 0.918 85 N CB -0.320 38.146 38.487 -0.035 0.000 0.966 85 N HN 0.664 nan 8.380 nan 0.000 0.448 86 R N 0.243 120.721 120.500 -0.037 0.000 2.112 86 R HA 0.184 4.524 4.340 -0.000 0.000 0.216 86 R C 2.003 178.318 176.300 0.025 0.000 1.080 86 R CA 0.659 56.770 56.100 0.019 0.000 0.996 86 R CB -0.020 30.303 30.300 0.038 0.000 0.902 86 R HN 0.104 nan 8.270 nan 0.000 0.449 87 A N 1.260 124.082 122.820 0.003 0.000 1.929 87 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 87 A C 2.059 179.587 177.584 -0.093 0.000 1.176 87 A CA 0.853 52.861 52.037 -0.048 0.000 0.628 87 A CB -0.248 18.741 19.000 -0.018 0.000 0.816 87 A HN 0.160 nan 8.150 nan 0.000 0.444 88 R N -0.592 119.874 120.500 -0.057 0.000 2.083 88 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 88 R C 2.053 178.319 176.300 -0.055 0.000 1.137 88 R CA 1.636 57.708 56.100 -0.047 0.000 0.951 88 R CB -0.608 29.673 30.300 -0.032 0.000 0.851 88 R HN 0.384 nan 8.270 nan 0.000 0.434 89 V N 1.012 120.894 119.914 -0.055 0.000 2.295 89 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 89 V C 2.246 178.286 176.094 -0.090 0.000 1.049 89 V CA 2.091 64.360 62.300 -0.051 0.000 1.024 89 V CB -0.487 31.320 31.823 -0.025 0.000 0.648 89 V HN 0.306 nan 8.190 nan 0.000 0.447 90 E N -0.264 119.824 120.200 -0.188 0.000 2.160 90 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 90 E C 2.090 178.594 176.600 -0.160 0.000 0.991 90 E CA 1.904 58.119 56.400 -0.309 0.000 0.810 90 E CB -0.706 28.448 29.700 -0.911 0.000 0.742 90 E HN 0.631 nan 8.360 nan 0.000 0.466 91 C N 0.576 119.804 119.300 -0.119 0.000 2.432 91 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 91 C C 2.472 177.454 174.990 -0.014 0.000 1.249 91 C CA 0.967 59.958 59.018 -0.046 0.000 1.725 91 C CB -0.742 26.975 27.740 -0.038 0.000 2.028 91 C HN 0.500 nan 8.230 nan 0.000 0.477 92 Q N 0.210 119.994 119.800 -0.027 0.000 2.172 92 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 92 Q C 2.301 178.289 176.000 -0.020 0.000 0.964 92 Q CA 1.163 56.954 55.803 -0.021 0.000 0.855 92 Q CB -0.601 28.124 28.738 -0.022 0.000 0.918 92 Q HN 0.603 nan 8.270 nan 0.000 0.444 93 S N -0.066 115.624 115.700 -0.017 0.000 2.489 93 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 93 S C 1.569 176.175 174.600 0.010 0.000 0.995 93 S CA 0.271 58.466 58.200 -0.008 0.000 0.934 93 S CB -0.190 63.006 63.200 -0.007 0.000 0.771 93 S HN 0.464 nan 8.310 nan 0.000 0.522 94 H N 0.880 119.886 119.070 -0.106 0.000 2.547 94 H HA 0.184 4.740 4.556 -0.000 0.000 0.272 94 H C 1.832 177.074 175.328 -0.144 0.000 0.989 94 H CA 0.564 56.515 56.048 -0.161 0.000 1.214 94 H CB 0.187 29.783 29.762 -0.276 0.000 1.389 94 H HN 0.260 nan 8.280 nan 0.000 0.577 95 R N -0.446 119.979 120.500 -0.126 0.000 2.223 95 R HA 0.107 4.447 4.340 -0.000 0.000 0.198 95 R C 2.170 178.398 176.300 -0.120 0.000 0.984 95 R CA 0.036 56.045 56.100 -0.151 0.000 1.018 95 R CB 0.518 30.768 30.300 -0.082 0.000 0.945 95 R HN 0.263 nan 8.270 nan 0.000 0.479 96 L N 0.006 121.177 121.223 -0.086 0.000 2.249 96 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 96 L C 2.393 179.221 176.870 -0.070 0.000 1.090 96 L CA 1.278 56.080 54.840 -0.063 0.000 0.802 96 L CB -0.333 41.704 42.059 -0.037 0.000 0.947 96 L HN 0.298 nan 8.230 nan 0.000 0.453 97 T N -2.943 111.562 114.554 -0.083 0.000 2.770 97 T HA 0.031 4.381 4.350 -0.000 0.000 0.258 97 T C 0.956 175.586 174.700 -0.117 0.000 1.039 97 T CA 0.344 62.400 62.100 -0.074 0.000 1.143 97 T CB -0.380 68.461 68.868 -0.045 0.000 0.866 97 T HN -0.037 nan 8.240 nan 0.000 0.428 98 V N 1.296 121.081 119.914 -0.214 0.000 3.302 98 V HA 0.436 4.556 4.120 -0.000 0.000 0.316 98 V C 1.528 177.489 176.094 -0.221 0.000 1.111 98 V CA -0.535 61.614 62.300 -0.252 0.000 1.029 98 V CB 1.787 33.335 31.823 -0.458 0.000 1.170 98 V HN 0.505 nan 8.190 nan 0.000 0.452 99 E N -0.534 119.557 120.200 -0.183 0.000 2.290 99 E HA 0.038 4.388 4.350 -0.000 0.000 0.199 99 E C 0.139 176.654 176.600 -0.142 0.000 0.912 99 E CA -0.147 56.172 56.400 -0.134 0.000 0.924 99 E CB 0.302 29.949 29.700 -0.089 0.000 0.901 99 E HN 0.837 nan 8.360 nan 0.000 0.487 100 D N 2.696 123.000 120.400 -0.161 0.000 2.354 100 D HA 0.043 4.683 4.640 -0.000 0.000 0.238 100 D C -1.852 174.358 176.300 -0.150 0.000 1.250 100 D CA -0.821 53.102 54.000 -0.128 0.000 0.911 100 D CB 0.264 41.000 40.800 -0.106 0.000 1.163 100 D HN 0.185 nan 8.370 nan 0.000 0.456 101 P HA 0.096 nan 4.420 nan 0.000 0.297 101 P C -0.347 176.996 177.300 0.072 0.000 1.303 101 P CA -0.465 62.623 63.100 -0.019 0.000 0.753 101 P CB 0.621 32.318 31.700 -0.005 0.000 1.281 102 V N 0.109 120.079 119.914 0.094 0.000 2.546 102 V HA 0.219 4.339 4.120 -0.000 0.000 0.284 102 V C 1.346 177.455 176.094 0.025 0.000 1.050 102 V CA -0.122 62.214 62.300 0.060 0.000 0.981 102 V CB 0.664 32.496 31.823 0.016 0.000 0.990 102 V HN 0.793 nan 8.190 nan 0.000 0.474 103 T N 2.323 116.880 114.554 0.005 0.000 2.788 103 T HA 0.283 4.633 4.350 -0.000 0.000 0.280 103 T C 1.178 175.911 174.700 0.056 0.000 0.984 103 T CA -0.165 61.965 62.100 0.050 0.000 0.972 103 T CB 1.351 70.261 68.868 0.071 0.000 1.039 103 T HN 0.209 nan 8.240 nan 0.000 0.530 104 V N 1.010 120.964 119.914 0.067 0.000 2.244 104 V HA -0.055 4.064 4.120 -0.000 0.000 0.244 104 V C 2.776 178.840 176.094 -0.051 0.000 1.042 104 V CA 2.282 64.628 62.300 0.077 0.000 1.006 104 V CB -1.168 30.765 31.823 0.184 0.000 0.641 104 V HN 1.044 nan 8.190 nan 0.000 0.446 105 E N -0.690 119.439 120.200 -0.118 0.000 2.016 105 E HA -0.252 4.098 4.350 -0.000 0.000 0.190 105 E C 2.222 178.635 176.600 -0.312 0.000 0.985 105 E CA 1.392 57.544 56.400 -0.413 0.000 0.802 105 E CB -0.415 29.143 29.700 -0.237 0.000 0.762 105 E HN 0.566 nan 8.360 nan 0.000 0.448 106 Y N 1.079 121.240 120.300 -0.231 0.000 2.038 106 Y HA -0.364 4.186 4.550 -0.000 0.000 0.266 106 Y C 2.189 177.943 175.900 -0.243 0.000 1.220 106 Y CA 2.327 60.288 58.100 -0.230 0.000 1.107 106 Y CB -0.618 37.688 38.460 -0.257 0.000 0.932 106 Y HN 0.269 nan 8.280 nan 0.000 0.500 107 I N -0.020 120.489 120.570 -0.101 0.000 2.286 107 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 107 I C 2.209 178.195 176.117 -0.218 0.000 1.115 107 I CA 2.367 63.587 61.300 -0.134 0.000 1.392 107 I CB -0.880 37.108 38.000 -0.019 0.000 1.065 107 I HN 0.407 nan 8.210 nan 0.000 0.418 108 T N 0.490 114.854 114.554 -0.318 0.000 2.737 108 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 108 T C 2.085 176.429 174.700 -0.594 0.000 1.038 108 T CA 1.438 63.298 62.100 -0.401 0.000 1.144 108 T CB -0.269 68.284 68.868 -0.525 0.000 0.866 108 T HN 0.335 nan 8.240 nan 0.000 0.434 109 R N -0.370 119.662 120.500 -0.781 0.000 2.083 109 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 109 R C 2.315 178.311 176.300 -0.507 0.000 1.137 109 R CA 1.643 57.241 56.100 -0.837 0.000 0.951 109 R CB -0.541 29.385 30.300 -0.625 0.000 0.851 109 R HN 0.487 nan 8.270 nan 0.000 0.434 110 Y N 1.245 121.194 120.300 -0.584 0.000 2.114 110 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 110 Y C 1.960 177.681 175.900 -0.298 0.000 1.165 110 Y CA 2.072 59.904 58.100 -0.447 0.000 1.148 110 Y CB -0.252 37.917 38.460 -0.484 0.000 0.972 110 Y HN 0.058 nan 8.280 nan 0.000 0.504 111 I N -0.079 120.346 120.570 -0.242 0.000 2.315 111 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 111 I C 2.674 178.625 176.117 -0.278 0.000 1.117 111 I CA 1.091 62.235 61.300 -0.261 0.000 1.404 111 I CB -0.837 37.068 38.000 -0.158 0.000 1.071 111 I HN 0.348 nan 8.210 nan 0.000 0.419 112 A N -0.112 122.553 122.820 -0.258 0.000 1.902 112 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 112 A C 2.504 180.014 177.584 -0.124 0.000 1.181 112 A CA 2.135 54.090 52.037 -0.136 0.000 0.623 112 A CB -0.772 18.181 19.000 -0.077 0.000 0.818 112 A HN 0.336 nan 8.150 nan 0.000 0.443 113 S N -0.868 114.704 115.700 -0.213 0.000 2.382 113 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 113 S C 1.874 176.374 174.600 -0.168 0.000 1.027 113 S CA 1.441 59.532 58.200 -0.181 0.000 0.991 113 S CB -0.423 62.630 63.200 -0.245 0.000 0.823 113 S HN 0.496 nan 8.310 nan 0.000 0.469 114 L N 1.687 122.734 121.223 -0.294 0.000 2.017 114 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 114 L C 2.030 178.949 176.870 0.080 0.000 1.073 114 L CA 1.917 56.650 54.840 -0.177 0.000 0.745 114 L CB -0.627 41.201 42.059 -0.385 0.000 0.894 114 L HN 0.125 nan 8.230 nan 0.000 0.432 115 K N -0.979 119.439 120.400 0.030 0.000 2.026 115 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 115 K C 2.175 178.876 176.600 0.168 0.000 1.048 115 K CA 1.423 57.831 56.287 0.201 0.000 0.929 115 K CB -0.380 32.183 32.500 0.105 0.000 0.713 115 K HN 0.358 nan 8.250 nan 0.000 0.439 116 Q N 1.649 121.498 119.800 0.082 0.000 2.061 116 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 116 Q C 2.052 178.095 176.000 0.073 0.000 0.984 116 Q CA 1.634 57.473 55.803 0.060 0.000 0.846 116 Q CB -0.124 28.633 28.738 0.032 0.000 0.902 116 Q HN 0.240 nan 8.270 nan 0.000 0.421 117 R N -0.848 119.709 120.500 0.095 0.000 2.096 117 R HA -0.185 4.154 4.340 -0.000 0.000 0.240 117 R C 2.016 178.374 176.300 0.096 0.000 1.139 117 R CA 1.702 57.856 56.100 0.090 0.000 0.952 117 R CB -0.385 29.989 30.300 0.122 0.000 0.854 117 R HN 0.304 nan 8.270 nan 0.000 0.436 118 Y N 0.105 120.385 120.300 -0.032 0.000 2.688 118 Y HA -0.105 4.445 4.550 0.000 0.000 0.311 118 Y C 1.810 177.635 175.900 -0.126 0.000 1.185 118 Y CA 1.216 59.245 58.100 -0.119 0.000 1.336 118 Y CB -0.132 38.163 38.460 -0.275 0.000 1.015 118 Y HN 0.184 nan 8.280 nan 0.000 0.522 119 T N -4.334 110.236 114.554 0.027 0.000 3.084 119 T HA 0.126 4.476 4.350 -0.000 0.000 0.270 119 T C 0.894 175.544 174.700 -0.083 0.000 1.008 119 T CA -0.102 61.976 62.100 -0.038 0.000 0.900 119 T CB 0.214 69.061 68.868 -0.034 0.000 1.084 119 T HN 0.327 nan 8.240 nan 0.000 0.538 120 Q N 0.559 120.313 119.800 -0.076 0.000 2.023 120 Q HA 0.376 4.716 4.340 -0.000 0.000 0.221 120 Q C -1.049 174.892 176.000 -0.097 0.000 0.806 120 Q CA -0.198 55.556 55.803 -0.081 0.000 1.052 120 Q CB 0.964 29.673 28.738 -0.047 0.000 1.229 120 Q HN 0.356 nan 8.270 nan 0.000 0.440 121 S N 0.737 116.351 115.700 -0.144 0.000 2.502 121 S HA 0.446 4.916 4.470 -0.000 0.000 0.304 121 S C -0.531 173.957 174.600 -0.187 0.000 1.097 121 S CA -0.836 57.258 58.200 -0.176 0.000 1.045 121 S CB 1.226 64.269 63.200 -0.261 0.000 1.019 121 S HN 0.282 nan 8.310 nan 0.000 0.481 122 N N 1.149 119.748 118.700 -0.167 0.000 2.374 122 N HA 0.200 4.940 4.740 -0.000 0.000 0.241 122 N C 1.424 176.807 175.510 -0.212 0.000 1.262 122 N CA 1.388 54.322 53.050 -0.193 0.000 0.880 122 N CB 0.261 38.637 38.487 -0.184 0.000 1.105 122 N HN 1.028 nan 8.380 nan 0.000 0.438 123 G N 0.360 108.995 108.800 -0.274 0.000 2.257 123 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 123 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 123 G C 0.145 175.035 174.900 -0.017 0.000 0.984 123 G CA 0.502 45.510 45.100 -0.154 0.000 0.626 123 G HN 0.612 nan 8.290 nan 0.000 0.540 124 R N -0.185 120.238 120.500 -0.129 0.000 2.668 124 R HA 0.734 5.074 4.340 -0.000 0.000 0.279 124 R C 0.348 176.594 176.300 -0.091 0.000 0.976 124 R CA -0.849 55.164 56.100 -0.145 0.000 0.978 124 R CB 1.404 31.462 30.300 -0.403 0.000 1.133 124 R HN 0.256 nan 8.270 nan 0.000 0.484 125 R N 1.889 122.358 120.500 -0.052 0.000 2.668 125 R HA 0.457 4.797 4.340 -0.000 0.000 0.279 125 R C -2.473 173.782 176.300 -0.075 0.000 0.976 125 R CA -1.840 54.238 56.100 -0.037 0.000 0.978 125 R CB 1.342 31.637 30.300 -0.009 0.000 1.133 125 R HN 0.345 nan 8.270 nan 0.000 0.484 126 P HA 0.144 nan 4.420 nan 0.000 0.274 126 P C -1.003 176.200 177.300 -0.162 0.000 1.256 126 P CA -0.163 62.884 63.100 -0.089 0.000 0.795 126 P CB 0.388 32.083 31.700 -0.008 0.000 1.038 127 F N -0.224 119.723 119.950 -0.004 0.000 2.438 127 F HA 0.345 4.872 4.527 -0.000 0.000 0.356 127 F C 1.642 177.430 175.800 -0.021 0.000 1.099 127 F CA 0.011 57.975 58.000 -0.060 0.000 1.185 127 F CB 0.352 39.262 39.000 -0.150 0.000 1.115 127 F HN 0.248 nan 8.300 nan 0.000 0.526 128 G N 5.855 114.755 108.800 0.168 0.000 3.636 128 G HA2 0.453 4.413 3.960 -0.000 0.000 0.260 128 G HA3 0.453 4.413 3.960 -0.000 0.000 0.260 128 G C -0.431 174.537 174.900 0.114 0.000 1.014 128 G CA -0.147 45.025 45.100 0.120 0.000 1.797 128 G HN 0.663 nan 8.290 nan 0.000 0.637 129 I N -3.255 117.382 120.570 0.111 0.000 2.842 129 I HA 0.699 4.869 4.170 -0.000 0.000 0.297 129 I C -0.809 175.358 176.117 0.083 0.000 1.380 129 I CA -0.908 60.454 61.300 0.103 0.000 1.018 129 I CB 2.078 40.111 38.000 0.054 0.000 1.311 129 I HN -0.106 nan 8.210 nan 0.000 0.439 130 S N 2.465 118.223 115.700 0.096 0.000 2.621 130 S HA 0.961 5.431 4.470 -0.000 0.000 0.302 130 S C -0.444 174.203 174.600 0.079 0.000 1.093 130 S CA -0.509 57.730 58.200 0.066 0.000 1.017 130 S CB 1.820 65.044 63.200 0.039 0.000 1.077 130 S HN 0.981 nan 8.310 nan 0.000 0.517 131 A N 1.593 124.445 122.820 0.052 0.000 2.449 131 A HA 0.751 5.071 4.320 -0.000 0.000 0.302 131 A C -1.527 176.078 177.584 0.036 0.000 1.048 131 A CA -0.636 51.437 52.037 0.060 0.000 0.708 131 A CB 0.784 19.808 19.000 0.041 0.000 1.274 131 A HN 0.717 nan 8.150 nan 0.000 0.410 132 L N 3.119 124.357 121.223 0.025 0.000 2.295 132 L HA 0.463 4.803 4.340 -0.000 0.000 0.281 132 L C -0.857 176.042 176.870 0.048 0.000 1.018 132 L CA -0.118 54.726 54.840 0.007 0.000 0.841 132 L CB 0.923 42.954 42.059 -0.047 0.000 1.218 132 L HN 0.581 nan 8.230 nan 0.000 0.424 133 I N 3.709 124.334 120.570 0.092 0.000 2.353 133 I HA 0.448 4.618 4.170 -0.000 0.000 0.293 133 I C -0.192 175.999 176.117 0.125 0.000 0.992 133 I CA -0.620 60.740 61.300 0.101 0.000 1.268 133 I CB 1.770 39.834 38.000 0.106 0.000 1.387 133 I HN 0.203 nan 8.210 nan 0.000 0.478 134 V N 4.249 124.218 119.914 0.092 0.000 2.864 134 V HA 0.999 5.119 4.120 -0.000 0.000 0.314 134 V C 0.188 176.334 176.094 0.086 0.000 1.073 134 V CA -0.550 61.803 62.300 0.089 0.000 0.956 134 V CB 1.848 33.706 31.823 0.058 0.000 1.023 134 V HN 1.012 nan 8.190 nan 0.000 0.435 135 G N 0.209 109.062 108.800 0.090 0.000 2.376 135 G HA2 0.568 4.528 3.960 -0.000 0.000 0.302 135 G HA3 0.568 4.528 3.960 -0.000 0.000 0.302 135 G C -1.397 173.554 174.900 0.085 0.000 1.586 135 G CA -0.082 45.066 45.100 0.079 0.000 0.907 135 G HN 1.359 nan 8.290 nan 0.000 0.655 136 F N -0.812 119.178 119.950 0.068 0.000 2.420 136 F HA 0.748 5.275 4.527 -0.000 0.000 0.342 136 F C 0.695 176.536 175.800 0.068 0.000 1.113 136 F CA -0.103 57.936 58.000 0.065 0.000 1.059 136 F CB 0.652 39.682 39.000 0.049 0.000 1.128 136 F HN 1.279 nan 8.300 nan 0.000 0.475 137 D N 1.800 122.246 120.400 0.077 0.000 2.540 137 D HA 0.486 5.126 4.640 -0.000 0.000 0.237 137 D C 0.434 176.767 176.300 0.055 0.000 1.181 137 D CA 0.130 54.175 54.000 0.075 0.000 1.119 137 D CB -1.552 39.301 40.800 0.089 0.000 1.119 137 D HN 2.054 nan 8.370 nan 0.000 0.498 138 F N -0.573 119.405 119.950 0.046 0.000 2.293 138 F HA 0.290 4.817 4.527 -0.000 0.000 0.433 138 F C 1.539 177.358 175.800 0.031 0.000 0.900 138 F CA 1.101 59.121 58.000 0.034 0.000 1.106 138 F CB -1.517 37.500 39.000 0.027 0.000 0.859 138 F HN 1.683 nan 8.300 nan 0.000 0.525 139 D N 0.541 120.958 120.400 0.027 0.000 2.873 139 D HA 0.395 5.035 4.640 -0.000 0.000 0.228 139 D C 1.329 177.647 176.300 0.030 0.000 1.122 139 D CA 1.876 55.891 54.000 0.024 0.000 0.758 139 D CB -1.470 39.343 40.800 0.021 0.000 1.094 139 D HN 3.220 nan 8.370 nan 0.000 0.434 140 G N -2.825 105.996 108.800 0.034 0.000 2.428 140 G HA2 1.014 4.974 3.960 -0.000 0.000 0.305 140 G HA3 1.014 4.974 3.960 -0.000 0.000 0.305 140 G C 0.248 175.173 174.900 0.042 0.000 1.260 140 G CA 0.944 46.067 45.100 0.039 0.000 0.853 140 G HN 1.456 nan 8.290 nan 0.000 0.480 141 T N 0.939 115.521 114.554 0.047 0.000 2.788 141 T HA 0.739 5.089 4.350 -0.000 0.000 0.287 141 T C -2.311 172.424 174.700 0.058 0.000 1.007 141 T CA -1.319 60.809 62.100 0.048 0.000 1.005 141 T CB 0.573 69.468 68.868 0.046 0.000 1.012 141 T HN 0.438 nan 8.240 nan 0.000 0.530 142 P HA 0.449 nan 4.420 nan 0.000 0.297 142 P C -1.056 176.284 177.300 0.066 0.000 1.331 142 P CA -0.466 62.671 63.100 0.062 0.000 0.803 142 P CB 1.194 32.926 31.700 0.053 0.000 0.929 143 R N 2.110 122.663 120.500 0.088 0.000 2.828 143 R HA 0.753 5.093 4.340 -0.000 0.000 0.264 143 R C -0.714 175.629 176.300 0.072 0.000 1.022 143 R CA -1.161 54.981 56.100 0.071 0.000 1.021 143 R CB 1.508 31.903 30.300 0.158 0.000 1.163 143 R HN 0.383 nan 8.270 nan 0.000 0.494 144 L N 1.341 122.538 121.223 -0.043 0.000 2.436 144 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 144 L C -1.886 174.923 176.870 -0.102 0.000 0.974 144 L CA -0.440 54.405 54.840 0.009 0.000 0.826 144 L CB 1.542 43.612 42.059 0.019 0.000 1.291 144 L HN 0.526 nan 8.230 nan 0.000 0.406 145 Y N 2.621 123.015 120.300 0.156 0.000 2.576 145 Y HA 0.840 5.390 4.550 0.000 0.000 0.346 145 Y C 0.159 176.164 175.900 0.176 0.000 1.018 145 Y CA -0.093 58.142 58.100 0.225 0.000 1.050 145 Y CB 2.137 40.705 38.460 0.180 0.000 1.280 145 Y HN 0.684 nan 8.280 nan 0.000 0.474 146 Q N 0.046 120.109 119.800 0.438 0.000 2.389 146 Q HA 0.814 5.154 4.340 -0.000 0.000 0.277 146 Q C -0.964 175.197 176.000 0.269 0.000 1.082 146 Q CA -0.805 55.133 55.803 0.223 0.000 0.810 146 Q CB 2.037 30.766 28.738 -0.016 0.000 1.374 146 Q HN 0.716 nan 8.270 nan 0.000 0.422 147 T N -1.283 113.362 114.554 0.152 0.000 2.909 147 T HA 0.775 5.125 4.350 -0.000 0.000 0.299 147 T C -1.097 173.660 174.700 0.094 0.000 1.073 147 T CA -0.148 62.033 62.100 0.135 0.000 0.999 147 T CB 1.803 70.713 68.868 0.070 0.000 1.098 147 T HN 0.948 nan 8.240 nan 0.000 0.477 148 D N 1.129 121.588 120.400 0.098 0.000 2.450 148 D HA 0.428 5.068 4.640 -0.000 0.000 0.238 148 D C -2.273 174.072 176.300 0.074 0.000 1.020 148 D CA -2.147 51.902 54.000 0.082 0.000 1.010 148 D CB 1.345 42.200 40.800 0.092 0.000 1.342 148 D HN 0.218 nan 8.370 nan 0.000 0.530 149 P HA -0.198 nan 4.420 nan 0.000 0.217 149 P C 1.631 178.972 177.300 0.069 0.000 1.148 149 P CA 2.377 65.528 63.100 0.086 0.000 0.828 149 P CB 0.002 31.751 31.700 0.081 0.000 0.783 150 S N -1.425 114.306 115.700 0.052 0.000 2.420 150 S HA -0.100 4.370 4.470 -0.000 0.000 0.237 150 S C 1.840 176.467 174.600 0.044 0.000 1.023 150 S CA 1.550 59.771 58.200 0.035 0.000 0.991 150 S CB -1.572 61.650 63.200 0.036 0.000 0.792 150 S HN 0.339 nan 8.310 nan 0.000 0.488 151 G N 0.389 109.224 108.800 0.058 0.000 2.179 151 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.220 151 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.220 151 G C 0.212 175.163 174.900 0.084 0.000 0.990 151 G CA 0.275 45.410 45.100 0.060 0.000 0.646 151 G HN 1.330 nan 8.290 nan 0.000 0.517 152 T N -0.708 113.882 114.554 0.060 0.000 2.904 152 T HA 0.674 5.024 4.350 -0.000 0.000 0.290 152 T C -0.251 174.454 174.700 0.010 0.000 1.018 152 T CA 0.195 62.286 62.100 -0.015 0.000 1.075 152 T CB 1.755 70.595 68.868 -0.047 0.000 0.986 152 T HN 1.579 nan 8.240 nan 0.000 0.523 153 Y N -0.686 119.445 120.300 -0.283 0.000 2.544 153 Y HA 0.744 5.294 4.550 -0.000 0.000 0.342 153 Y C -1.025 174.650 175.900 -0.373 0.000 1.062 153 Y CA -1.316 56.673 58.100 -0.186 0.000 1.023 153 Y CB 1.417 39.842 38.460 -0.058 0.000 1.308 153 Y HN 0.807 nan 8.280 nan 0.000 0.457 154 H N 1.481 120.758 119.070 0.345 0.000 2.980 154 H HA 0.762 5.318 4.556 -0.000 0.000 0.367 154 H C -1.168 174.358 175.328 0.331 0.000 1.206 154 H CA -0.717 55.447 56.048 0.194 0.000 1.126 154 H CB 2.217 31.932 29.762 -0.077 0.000 1.838 154 H HN 1.035 nan 8.280 nan 0.000 0.552 155 A N 1.447 124.337 122.820 0.116 0.000 2.289 155 A HA 0.470 4.790 4.320 -0.000 0.000 0.298 155 A C -1.193 176.286 177.584 -0.175 0.000 1.208 155 A CA -0.425 51.409 52.037 -0.339 0.000 0.845 155 A CB 0.066 18.678 19.000 -0.647 0.000 1.125 155 A HN 0.461 nan 8.150 nan 0.000 0.517 156 W N 1.028 122.205 121.300 -0.205 0.000 2.647 156 W HA 0.585 5.245 4.660 -0.000 0.000 0.353 156 W C 1.116 177.515 176.519 -0.200 0.000 1.080 156 W CA -0.051 57.197 57.345 -0.160 0.000 1.208 156 W CB 1.811 31.203 29.460 -0.113 0.000 1.396 156 W HN 0.729 nan 8.180 nan 0.000 0.573 157 K N 0.899 121.288 120.400 -0.018 0.000 2.243 157 K HA 0.626 4.946 4.320 -0.000 0.000 0.201 157 K C 0.542 176.924 176.600 -0.363 0.000 1.051 157 K CA 1.316 57.469 56.287 -0.223 0.000 0.970 157 K CB -0.145 32.110 32.500 -0.408 0.000 0.755 157 K HN 0.784 nan 8.250 nan 0.000 0.465 158 A N -2.809 119.885 122.820 -0.209 0.000 2.583 158 A HA 0.625 4.945 4.320 -0.000 0.000 0.292 158 A C -0.704 176.843 177.584 -0.062 0.000 1.045 158 A CA 0.191 52.120 52.037 -0.179 0.000 0.672 158 A CB -0.167 18.624 19.000 -0.348 0.000 1.283 158 A HN 1.424 nan 8.150 nan 0.000 0.419 159 N N -1.170 117.424 118.700 -0.178 0.000 3.355 159 N HA 0.932 5.672 4.740 -0.000 0.000 0.238 159 N C -0.717 174.604 175.510 -0.314 0.000 1.466 159 N CA 0.222 53.045 53.050 -0.380 0.000 0.882 159 N CB 0.745 38.618 38.487 -1.024 0.000 1.406 159 N HN 2.512 nan 8.380 nan 0.000 0.500 160 A N -0.006 122.607 122.820 -0.344 0.000 2.515 160 A HA 0.931 5.251 4.320 -0.000 0.000 0.298 160 A C -0.789 176.663 177.584 -0.220 0.000 1.059 160 A CA -0.308 51.601 52.037 -0.213 0.000 0.698 160 A CB 0.555 19.491 19.000 -0.107 0.000 1.289 160 A HN 1.981 nan 8.150 nan 0.000 0.404 161 I N -1.035 119.439 120.570 -0.159 0.000 2.865 161 I HA 0.946 5.116 4.170 -0.000 0.000 0.302 161 I C 0.324 176.394 176.117 -0.078 0.000 1.140 161 I CA -0.294 60.935 61.300 -0.118 0.000 1.021 161 I CB 2.068 40.000 38.000 -0.113 0.000 1.233 161 I HN 1.909 nan 8.210 nan 0.000 0.427 162 G N 1.574 110.345 108.800 -0.048 0.000 2.428 162 G HA2 0.243 4.203 3.960 -0.000 0.000 0.202 162 G HA3 0.243 4.203 3.960 -0.000 0.000 0.202 162 G C -0.129 174.754 174.900 -0.028 0.000 1.247 162 G CA -0.267 44.812 45.100 -0.035 0.000 1.020 162 G HN 1.289 nan 8.290 nan 0.000 0.529 163 R N 0.031 120.514 120.500 -0.028 0.000 2.486 163 R HA 0.592 4.932 4.340 -0.000 0.000 0.303 163 R C 2.261 178.547 176.300 -0.025 0.000 0.958 163 R CA 1.588 57.675 56.100 -0.023 0.000 1.077 163 R CB -0.862 29.423 30.300 -0.025 0.000 0.921 163 R HN 2.838 nan 8.270 nan 0.000 0.406 164 G N 0.646 109.435 108.800 -0.017 0.000 2.200 164 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.267 164 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.267 164 G C 1.485 176.377 174.900 -0.013 0.000 0.993 164 G CA 1.284 46.375 45.100 -0.015 0.000 0.701 164 G HN 2.137 nan 8.290 nan 0.000 0.524 165 A N -0.539 122.269 122.820 -0.021 0.000 2.032 165 A HA 0.135 4.455 4.320 -0.000 0.000 0.221 165 A C 2.540 180.117 177.584 -0.011 0.000 1.165 165 A CA 2.915 54.934 52.037 -0.030 0.000 0.645 165 A CB -0.752 18.215 19.000 -0.054 0.000 0.807 165 A HN 1.747 nan 8.150 nan 0.000 0.453 166 K N -0.327 120.074 120.400 0.002 0.000 2.026 166 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 166 K C 2.260 178.881 176.600 0.034 0.000 1.048 166 K CA 2.090 58.389 56.287 0.021 0.000 0.929 166 K CB -1.271 31.241 32.500 0.020 0.000 0.713 166 K HN 0.575 nan 8.250 nan 0.000 0.439 167 S N 0.701 116.416 115.700 0.026 0.000 2.349 167 S HA -0.136 4.334 4.470 -0.000 0.000 0.216 167 S C 2.234 176.881 174.600 0.079 0.000 1.033 167 S CA 1.440 59.662 58.200 0.036 0.000 1.021 167 S CB -0.533 62.669 63.200 0.003 0.000 0.968 167 S HN 0.337 nan 8.310 nan 0.000 0.426 168 V N 2.539 122.492 119.914 0.065 0.000 2.439 168 V HA -0.293 3.827 4.120 -0.000 0.000 0.253 168 V C 2.988 179.171 176.094 0.149 0.000 1.074 168 V CA 2.342 64.720 62.300 0.130 0.000 1.076 168 V CB -1.649 30.214 31.823 0.066 0.000 0.664 168 V HN 0.625 nan 8.190 nan 0.000 0.461 169 R N 0.099 120.646 120.500 0.079 0.000 2.062 169 R HA -0.099 4.240 4.340 -0.000 0.000 0.229 169 R C 2.364 178.722 176.300 0.097 0.000 1.128 169 R CA 2.239 58.379 56.100 0.065 0.000 0.960 169 R CB -1.548 28.780 30.300 0.047 0.000 0.855 169 R HN 0.686 nan 8.270 nan 0.000 0.432 170 E N 0.160 120.424 120.200 0.108 0.000 2.118 170 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 170 E C 1.811 178.506 176.600 0.158 0.000 0.992 170 E CA 1.381 57.848 56.400 0.111 0.000 0.804 170 E CB -0.709 29.050 29.700 0.098 0.000 0.741 170 E HN 0.706 nan 8.360 nan 0.000 0.458 171 F N 0.961 120.922 119.950 0.019 0.000 2.039 171 F HA -0.007 4.520 4.527 -0.000 0.000 0.294 171 F C 2.340 178.161 175.800 0.035 0.000 1.130 171 F CA 1.660 59.673 58.000 0.022 0.000 1.189 171 F CB -0.687 38.321 39.000 0.013 0.000 0.983 171 F HN 0.152 nan 8.300 nan 0.000 0.471 172 L N 0.276 121.450 121.223 -0.083 0.000 2.103 172 L HA -0.299 4.041 4.340 -0.000 0.000 0.215 172 L C 2.283 179.084 176.870 -0.114 0.000 1.080 172 L CA 2.014 56.748 54.840 -0.178 0.000 0.764 172 L CB -0.906 41.124 42.059 -0.047 0.000 0.890 172 L HN 0.285 nan 8.230 nan 0.000 0.435 173 E N 0.049 120.229 120.200 -0.034 0.000 2.333 173 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 173 E C 1.720 178.313 176.600 -0.013 0.000 1.007 173 E CA 1.153 57.552 56.400 -0.000 0.000 0.845 173 E CB -0.055 29.663 29.700 0.031 0.000 0.766 173 E HN 0.515 nan 8.360 nan 0.000 0.507 174 K N 0.880 121.238 120.400 -0.069 0.000 2.593 174 K HA 0.183 4.503 4.320 -0.000 0.000 0.208 174 K C 0.412 176.924 176.600 -0.147 0.000 1.051 174 K CA -0.172 56.076 56.287 -0.064 0.000 1.111 174 K CB -0.038 32.461 32.500 -0.002 0.000 0.849 174 K HN 0.048 nan 8.250 nan 0.000 0.479 175 N N -1.503 117.087 118.700 -0.182 0.000 1.952 175 N HA 0.060 4.800 4.740 -0.000 0.000 0.228 175 N C -0.962 174.510 175.510 -0.064 0.000 1.398 175 N CA -0.212 52.717 53.050 -0.202 0.000 0.817 175 N CB 0.391 38.597 38.487 -0.470 0.000 1.101 175 N HN 0.390 nan 8.380 nan 0.000 0.498 176 Y N 3.427 123.646 120.300 -0.136 0.000 2.404 176 Y HA 0.373 4.923 4.550 -0.000 0.000 0.344 176 Y C 0.154 176.020 175.900 -0.057 0.000 0.995 176 Y CA 0.061 58.112 58.100 -0.082 0.000 1.201 176 Y CB 0.439 38.864 38.460 -0.058 0.000 1.151 176 Y HN -0.023 nan 8.280 nan 0.000 0.517 177 T N 1.233 115.573 114.554 -0.356 0.000 2.885 177 T HA 0.183 4.533 4.350 -0.000 0.000 0.322 177 T C 0.237 174.738 174.700 -0.333 0.000 1.387 177 T CA -0.880 61.065 62.100 -0.259 0.000 1.041 177 T CB 1.318 70.110 68.868 -0.127 0.000 1.287 177 T HN 0.520 nan 8.240 nan 0.000 0.491 178 D N 1.248 121.514 120.400 -0.223 0.000 2.170 178 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 178 D C 1.513 177.719 176.300 -0.156 0.000 1.004 178 D CA 1.938 55.831 54.000 -0.178 0.000 0.860 178 D CB 0.142 40.882 40.800 -0.100 0.000 0.931 178 D HN 0.814 nan 8.370 nan 0.000 0.448 179 E N 1.314 121.438 120.200 -0.126 0.000 2.028 179 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 179 E C 1.092 177.627 176.600 -0.108 0.000 0.988 179 E CA 0.534 56.877 56.400 -0.095 0.000 0.799 179 E CB -0.099 29.559 29.700 -0.069 0.000 0.755 179 E HN 0.157 nan 8.360 nan 0.000 0.447 180 A N 0.959 123.699 122.820 -0.133 0.000 2.526 180 A HA 0.303 4.623 4.320 -0.000 0.000 0.267 180 A C 0.760 178.256 177.584 -0.147 0.000 1.095 180 A CA 0.819 52.781 52.037 -0.126 0.000 0.775 180 A CB -1.397 17.521 19.000 -0.136 0.000 1.036 180 A HN 0.756 nan 8.150 nan 0.000 0.510 181 I N 0.003 120.520 120.570 -0.087 0.000 6.431 181 I HA 0.078 4.248 4.170 -0.000 0.000 0.126 181 I C 0.675 176.742 176.117 -0.083 0.000 1.825 181 I CA 2.006 63.265 61.300 -0.068 0.000 2.040 181 I CB -2.656 35.312 38.000 -0.053 0.000 3.487 181 I HN 1.671 nan 8.210 nan 0.000 0.170 182 E N 0.283 120.441 120.200 -0.070 0.000 2.465 182 E HA 0.654 5.004 4.350 -0.000 0.000 0.191 182 E C 1.088 177.665 176.600 -0.038 0.000 1.053 182 E CA 1.625 57.987 56.400 -0.064 0.000 0.869 182 E CB 0.144 29.808 29.700 -0.061 0.000 0.977 182 E HN 2.836 nan 8.360 nan 0.000 0.483 183 T N -0.418 114.119 114.554 -0.028 0.000 2.982 183 T HA 0.446 4.796 4.350 -0.000 0.000 0.321 183 T C 0.239 174.935 174.700 -0.008 0.000 1.229 183 T CA -0.104 61.987 62.100 -0.015 0.000 1.044 183 T CB 1.122 69.983 68.868 -0.013 0.000 1.184 183 T HN -0.145 nan 8.240 nan 0.000 0.477 184 D N 1.388 121.788 120.400 -0.001 0.000 2.244 184 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 184 D C 2.052 178.355 176.300 0.006 0.000 1.006 184 D CA 2.528 56.531 54.000 0.006 0.000 0.888 184 D CB -0.247 40.557 40.800 0.007 0.000 0.912 184 D HN 0.883 nan 8.370 nan 0.000 0.452 185 D N -0.085 120.316 120.400 0.003 0.000 2.117 185 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 185 D C 1.939 178.241 176.300 0.004 0.000 0.982 185 D CA 0.774 54.776 54.000 0.004 0.000 0.828 185 D CB -0.533 40.268 40.800 0.002 0.000 0.967 185 D HN 0.100 nan 8.370 nan 0.000 0.464 186 L N -0.243 120.980 121.223 -0.001 0.000 2.375 186 L HA 0.249 4.589 4.340 -0.000 0.000 0.215 186 L C 3.064 179.935 176.870 0.002 0.000 1.108 186 L CA 2.039 56.877 54.840 -0.002 0.000 0.830 186 L CB -0.518 41.533 42.059 -0.014 0.000 0.959 186 L HN 0.414 nan 8.230 nan 0.000 0.457 187 T N -0.808 113.748 114.554 0.003 0.000 2.643 187 T HA -0.217 4.133 4.350 -0.000 0.000 0.264 187 T C 1.959 176.677 174.700 0.029 0.000 1.045 187 T CA 3.143 65.252 62.100 0.016 0.000 1.155 187 T CB -1.050 67.830 68.868 0.020 0.000 0.863 187 T HN 0.197 nan 8.240 nan 0.000 0.420 188 I N 1.532 122.116 120.570 0.024 0.000 2.953 188 I HA 0.344 4.514 4.170 -0.000 0.000 0.271 188 I C 2.797 178.931 176.117 0.028 0.000 1.286 188 I CA 2.346 63.661 61.300 0.025 0.000 1.449 188 I CB -2.311 35.701 38.000 0.019 0.000 1.086 188 I HN 0.782 nan 8.210 nan 0.000 0.483 189 K N 0.027 120.444 120.400 0.028 0.000 2.029 189 K HA 0.120 4.440 4.320 -0.000 0.000 0.205 189 K C 2.134 178.764 176.600 0.050 0.000 1.042 189 K CA 1.148 57.455 56.287 0.033 0.000 0.949 189 K CB -1.077 31.438 32.500 0.025 0.000 0.740 189 K HN 0.591 nan 8.250 nan 0.000 0.442 190 L N 1.343 122.593 121.223 0.046 0.000 2.051 190 L HA -0.161 4.179 4.340 -0.000 0.000 0.214 190 L C 2.436 179.356 176.870 0.084 0.000 1.076 190 L CA 1.813 56.686 54.840 0.056 0.000 0.758 190 L CB -0.572 41.513 42.059 0.043 0.000 0.890 190 L HN 0.220 nan 8.230 nan 0.000 0.433 191 V N -0.568 119.387 119.914 0.068 0.000 2.261 191 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 191 V C 2.941 179.078 176.094 0.072 0.000 1.047 191 V CA 2.207 64.545 62.300 0.064 0.000 1.015 191 V CB -1.136 30.710 31.823 0.039 0.000 0.642 191 V HN 0.546 nan 8.190 nan 0.000 0.446 192 I N 0.576 121.181 120.570 0.059 0.000 2.194 192 I HA -0.260 3.910 4.170 -0.000 0.000 0.246 192 I C 2.698 178.859 176.117 0.074 0.000 1.093 192 I CA 3.322 64.652 61.300 0.050 0.000 1.355 192 I CB -1.802 36.222 38.000 0.039 0.000 1.046 192 I HN 0.490 nan 8.210 nan 0.000 0.413 193 K N 0.326 120.798 120.400 0.121 0.000 2.001 193 K HA 0.220 4.540 4.320 -0.000 0.000 0.208 193 K C 2.667 179.427 176.600 0.266 0.000 1.048 193 K CA 2.141 58.540 56.287 0.188 0.000 0.932 193 K CB -1.539 31.123 32.500 0.269 0.000 0.715 193 K HN 1.377 nan 8.250 nan 0.000 0.437 194 A N 1.122 124.181 122.820 0.398 0.000 1.873 194 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 194 A C 2.877 180.549 177.584 0.146 0.000 1.193 194 A CA 3.385 55.688 52.037 0.443 0.000 0.629 194 A CB -1.293 17.886 19.000 0.299 0.000 0.826 194 A HN 1.244 nan 8.150 nan 0.000 0.447 195 L N -0.664 120.609 121.223 0.084 0.000 1.971 195 L HA 0.040 4.380 4.340 -0.000 0.000 0.215 195 L C 3.271 180.132 176.870 -0.014 0.000 1.072 195 L CA 3.574 58.426 54.840 0.020 0.000 0.758 195 L CB -2.196 39.868 42.059 0.010 0.000 0.889 195 L HN 1.055 nan 8.230 nan 0.000 0.433 196 L N -0.344 120.871 121.223 -0.012 0.000 2.127 196 L HA 0.075 4.415 4.340 -0.000 0.000 0.211 196 L C 2.693 179.501 176.870 -0.104 0.000 1.089 196 L CA 2.988 57.802 54.840 -0.044 0.000 0.757 196 L CB -2.391 39.652 42.059 -0.026 0.000 0.899 196 L HN 0.946 nan 8.230 nan 0.000 0.434 197 E N -0.725 119.369 120.200 -0.177 0.000 2.445 197 E HA 0.412 4.762 4.350 -0.000 0.000 0.204 197 E C 1.377 177.829 176.600 -0.246 0.000 1.194 197 E CA 1.818 57.998 56.400 -0.367 0.000 0.950 197 E CB -1.066 28.075 29.700 -0.932 0.000 0.976 197 E HN 2.120 nan 8.360 nan 0.000 0.519 198 V N -3.425 116.407 119.914 -0.137 0.000 3.841 198 V HA 0.454 4.574 4.120 -0.000 0.000 0.274 198 V C 1.189 177.245 176.094 -0.064 0.000 1.808 198 V CA 0.229 62.474 62.300 -0.092 0.000 1.205 198 V CB -0.680 31.099 31.823 -0.073 0.000 0.994 198 V HN 0.795 nan 8.190 nan 0.000 0.334 199 V N 1.467 121.345 119.914 -0.059 0.000 2.521 199 V HA 0.564 4.684 4.120 -0.000 0.000 0.286 199 V C 0.582 176.651 176.094 -0.041 0.000 1.034 199 V CA 0.445 62.718 62.300 -0.044 0.000 1.045 199 V CB 0.740 32.541 31.823 -0.036 0.000 0.974 199 V HN 0.758 nan 8.190 nan 0.000 0.480 200 Q N 3.983 123.762 119.800 -0.035 0.000 2.394 200 Q HA 0.077 4.417 4.340 -0.000 0.000 0.303 200 Q C 0.352 176.335 176.000 -0.028 0.000 1.117 200 Q CA 0.526 56.311 55.803 -0.030 0.000 0.966 200 Q CB 0.357 29.079 28.738 -0.026 0.000 1.275 200 Q HN 0.868 nan 8.270 nan 0.000 0.429 201 S N 1.134 116.819 115.700 -0.025 0.000 2.562 201 S HA 0.423 4.893 4.470 -0.000 0.000 0.281 201 S C 0.697 175.286 174.600 -0.018 0.000 1.333 201 S CA 0.222 58.409 58.200 -0.022 0.000 1.052 201 S CB 1.030 64.218 63.200 -0.020 0.000 0.884 201 S HN 0.909 nan 8.310 nan 0.000 0.506 202 G N 1.064 109.855 108.800 -0.016 0.000 3.288 202 G HA2 0.099 4.059 3.960 -0.000 0.000 0.195 202 G HA3 0.099 4.059 3.960 -0.000 0.000 0.195 202 G C 0.932 175.825 174.900 -0.012 0.000 1.093 202 G CA 0.305 45.398 45.100 -0.013 0.000 0.852 202 G HN 1.792 nan 8.290 nan 0.000 0.453 203 G N 0.102 108.894 108.800 -0.013 0.000 2.328 203 G HA2 0.076 4.036 3.960 -0.000 0.000 0.256 203 G HA3 0.076 4.036 3.960 -0.000 0.000 0.256 203 G C 1.342 176.235 174.900 -0.011 0.000 1.014 203 G CA 2.184 47.277 45.100 -0.011 0.000 0.620 203 G HN 2.002 nan 8.290 nan 0.000 0.530 204 K N 0.271 120.665 120.400 -0.011 0.000 2.522 204 K HA 0.343 4.663 4.320 -0.000 0.000 0.194 204 K C 1.454 178.046 176.600 -0.014 0.000 1.026 204 K CA 1.112 57.393 56.287 -0.011 0.000 1.119 204 K CB -0.464 32.031 32.500 -0.009 0.000 0.856 204 K HN 0.548 nan 8.250 nan 0.000 0.513 205 N N -0.069 118.620 118.700 -0.017 0.000 2.205 205 N HA 0.140 4.880 4.740 -0.000 0.000 0.201 205 N C -0.316 175.179 175.510 -0.026 0.000 1.128 205 N CA 0.029 53.067 53.050 -0.021 0.000 0.867 205 N CB 0.537 39.010 38.487 -0.023 0.000 0.996 205 N HN 0.283 nan 8.380 nan 0.000 0.503 206 I N 0.992 121.549 120.570 -0.022 0.000 2.924 206 I HA 0.374 4.544 4.170 -0.000 0.000 0.316 206 I C 0.741 176.844 176.117 -0.023 0.000 1.014 206 I CA -0.499 60.787 61.300 -0.024 0.000 1.106 206 I CB 1.064 39.054 38.000 -0.017 0.000 1.311 206 I HN -0.004 nan 8.210 nan 0.000 0.502 207 E N 2.920 123.104 120.200 -0.026 0.000 3.124 207 E HA 0.572 4.922 4.350 -0.000 0.000 0.331 207 E C -0.559 176.027 176.600 -0.023 0.000 1.139 207 E CA -0.009 56.377 56.400 -0.023 0.000 0.949 207 E CB -0.110 29.572 29.700 -0.030 0.000 1.423 207 E HN 0.693 nan 8.360 nan 0.000 0.388 208 L N -0.237 120.977 121.223 -0.015 0.000 2.482 208 L HA 0.998 5.338 4.340 -0.000 0.000 0.242 208 L C 1.011 177.878 176.870 -0.005 0.000 1.210 208 L CA -0.029 54.805 54.840 -0.010 0.000 0.819 208 L CB 0.599 42.656 42.059 -0.002 0.000 1.203 208 L HN 2.146 nan 8.230 nan 0.000 0.495 209 A N -1.014 121.805 122.820 -0.000 0.000 2.555 209 A HA 0.740 5.060 4.320 -0.000 0.000 0.299 209 A C -0.671 176.918 177.584 0.008 0.000 0.962 209 A CA 0.410 52.450 52.037 0.004 0.000 0.646 209 A CB -0.139 18.863 19.000 0.003 0.000 1.327 209 A HN 2.693 nan 8.150 nan 0.000 0.428 210 V N -3.658 116.263 119.914 0.012 0.000 3.202 210 V HA 1.099 5.219 4.120 -0.000 0.000 0.306 210 V C 0.010 176.115 176.094 0.018 0.000 1.283 210 V CA -0.117 62.193 62.300 0.017 0.000 1.065 210 V CB 1.258 33.092 31.823 0.018 0.000 1.079 210 V HN 2.800 nan 8.190 nan 0.000 0.448 211 M N 0.743 120.356 119.600 0.022 0.000 2.395 211 M HA 1.046 5.526 4.480 -0.000 0.000 0.307 211 M C -0.105 176.209 176.300 0.023 0.000 1.091 211 M CA -0.397 54.916 55.300 0.022 0.000 0.919 211 M CB 1.239 33.854 32.600 0.026 0.000 1.662 211 M HN 2.026 nan 8.290 nan 0.000 0.440 212 R N 1.260 121.772 120.500 0.020 0.000 2.459 212 R HA 0.814 5.154 4.340 -0.000 0.000 0.281 212 R C 0.980 177.293 176.300 0.022 0.000 1.050 212 R CA 0.230 56.342 56.100 0.020 0.000 1.055 212 R CB -0.476 29.833 30.300 0.016 0.000 1.045 212 R HN 2.334 nan 8.270 nan 0.000 0.495 213 R N 0.475 120.989 120.500 0.023 0.000 2.416 213 R HA -0.028 4.312 4.340 -0.000 0.000 0.205 213 R C 0.548 176.861 176.300 0.022 0.000 1.150 213 R CA 1.470 57.584 56.100 0.025 0.000 1.139 213 R CB -1.002 29.312 30.300 0.024 0.000 0.861 213 R HN 0.897 nan 8.270 nan 0.000 0.480 214 D N -3.423 116.988 120.400 0.019 0.000 1.675 214 D HA -0.047 4.593 4.640 -0.000 0.000 0.756 214 D C 0.073 176.381 176.300 0.014 0.000 0.603 214 D CA 0.033 54.042 54.000 0.016 0.000 1.278 214 D CB -0.250 40.558 40.800 0.013 0.000 1.227 214 D HN 0.576 nan 8.370 nan 0.000 0.412 215 Q N 1.173 120.981 119.800 0.014 0.000 2.396 215 Q HA 0.558 4.898 4.340 -0.000 0.000 0.221 215 Q C 0.642 176.649 176.000 0.013 0.000 1.025 215 Q CA 0.334 56.144 55.803 0.012 0.000 0.946 215 Q CB 1.003 29.747 28.738 0.011 0.000 1.224 215 Q HN 0.176 nan 8.270 nan 0.000 0.539 216 S N 1.049 116.755 115.700 0.011 0.000 2.629 216 S HA 0.180 4.650 4.470 -0.000 0.000 0.250 216 S C -0.054 174.553 174.600 0.013 0.000 1.318 216 S CA -0.056 58.151 58.200 0.011 0.000 0.970 216 S CB -0.022 63.183 63.200 0.009 0.000 0.996 216 S HN 0.502 nan 8.310 nan 0.000 0.563 217 L N -0.602 120.629 121.223 0.013 0.000 2.375 217 L HA 0.697 5.037 4.340 -0.000 0.000 0.268 217 L C 0.103 176.980 176.870 0.012 0.000 1.058 217 L CA 0.021 54.869 54.840 0.014 0.000 0.803 217 L CB 1.198 43.266 42.059 0.015 0.000 1.212 217 L HN 0.795 nan 8.230 nan 0.000 0.451 218 K N 5.070 125.477 120.400 0.012 0.000 2.613 218 K HA 0.557 4.877 4.320 -0.000 0.000 0.248 218 K C -1.074 175.531 176.600 0.009 0.000 0.959 218 K CA -0.221 56.072 56.287 0.010 0.000 0.855 218 K CB 0.621 33.127 32.500 0.009 0.000 1.143 218 K HN 0.644 nan 8.250 nan 0.000 0.437 219 I N 4.437 125.011 120.570 0.007 0.000 2.291 219 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 219 I C 0.408 176.528 176.117 0.004 0.000 1.064 219 I CA -0.670 60.633 61.300 0.006 0.000 1.269 219 I CB 0.731 38.734 38.000 0.006 0.000 1.418 219 I HN 0.587 nan 8.210 nan 0.000 0.485 220 L N 6.949 128.174 121.223 0.004 0.000 2.529 220 L HA -0.031 4.309 4.340 -0.000 0.000 0.287 220 L C 0.713 177.585 176.870 0.002 0.000 1.241 220 L CA 0.029 54.871 54.840 0.003 0.000 0.857 220 L CB -0.033 42.028 42.059 0.003 0.000 1.113 220 L HN 0.684 nan 8.230 nan 0.000 0.504 221 N N 4.093 122.794 118.700 0.002 0.000 2.524 221 N HA 0.176 4.916 4.740 -0.000 0.000 0.283 221 N C -2.009 173.502 175.510 0.001 0.000 1.142 221 N CA -1.813 51.238 53.050 0.001 0.000 0.984 221 N CB 0.716 39.204 38.487 0.002 0.000 1.155 221 N HN 0.335 nan 8.380 nan 0.000 0.467 222 P HA -0.166 nan 4.420 nan 0.000 0.222 222 P C 1.050 178.349 177.300 -0.000 0.000 1.142 222 P CA 1.766 64.865 63.100 -0.001 0.000 0.788 222 P CB 0.127 31.826 31.700 -0.002 0.000 0.767 223 E N 0.821 121.022 120.200 0.000 0.000 2.008 223 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 223 E C 2.230 178.830 176.600 0.002 0.000 0.986 223 E CA 1.667 58.068 56.400 0.001 0.000 0.807 223 E CB -1.865 27.836 29.700 0.001 0.000 0.766 223 E HN 0.404 nan 8.360 nan 0.000 0.450 224 E N -0.010 120.192 120.200 0.002 0.000 2.396 224 E HA 0.132 4.482 4.350 -0.000 0.000 0.200 224 E C 2.159 178.761 176.600 0.003 0.000 1.023 224 E CA 2.056 58.458 56.400 0.003 0.000 0.857 224 E CB -1.453 28.249 29.700 0.004 0.000 0.775 224 E HN 1.079 nan 8.360 nan 0.000 0.525 225 I N 0.562 121.134 120.570 0.002 0.000 2.206 225 I HA 0.254 4.424 4.170 -0.000 0.000 0.239 225 I C 2.735 178.853 176.117 0.002 0.000 1.078 225 I CA 2.183 63.484 61.300 0.002 0.000 1.367 225 I CB -1.563 36.436 38.000 -0.000 0.000 1.078 225 I HN 0.605 nan 8.210 nan 0.000 0.413 226 E N 1.142 121.343 120.200 0.001 0.000 2.209 226 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 226 E C 2.357 178.958 176.600 0.002 0.000 0.993 226 E CA 2.769 59.169 56.400 0.001 0.000 0.819 226 E CB -1.361 28.338 29.700 -0.000 0.000 0.745 226 E HN 1.023 nan 8.360 nan 0.000 0.477 227 K N -1.032 119.370 120.400 0.003 0.000 1.984 227 K HA 0.059 4.379 4.320 -0.000 0.000 0.209 227 K C 2.558 179.161 176.600 0.005 0.000 1.046 227 K CA 2.109 58.398 56.287 0.004 0.000 0.934 227 K CB -1.721 30.781 32.500 0.003 0.000 0.717 227 K HN 1.119 nan 8.250 nan 0.000 0.438 228 Y N 0.134 120.437 120.300 0.006 0.000 2.571 228 Y HA 0.412 4.962 4.550 -0.000 0.000 0.294 228 Y C 2.642 178.548 175.900 0.010 0.000 1.141 228 Y CA 1.362 59.468 58.100 0.009 0.000 1.308 228 Y CB -1.084 37.382 38.460 0.010 0.000 1.002 228 Y HN 0.382 nan 8.280 nan 0.000 0.551 229 V N -1.232 118.686 119.914 0.007 0.000 3.649 229 V HA 0.542 4.662 4.120 -0.000 0.000 0.275 229 V C 1.845 177.942 176.094 0.005 0.000 1.281 229 V CA 1.542 63.845 62.300 0.006 0.000 1.143 229 V CB -0.467 31.358 31.823 0.003 0.000 0.892 229 V HN 0.703 nan 8.190 nan 0.000 0.441 230 A N -0.653 122.171 122.820 0.005 0.000 2.026 230 A HA 0.411 4.731 4.320 -0.000 0.000 0.198 230 A C 1.971 179.559 177.584 0.006 0.000 1.390 230 A CA 1.346 53.386 52.037 0.005 0.000 0.915 230 A CB -0.030 18.972 19.000 0.003 0.000 0.974 230 A HN 0.807 nan 8.150 nan 0.000 0.477 231 E N -0.350 119.855 120.200 0.007 0.000 2.396 231 E HA 0.147 4.497 4.350 -0.000 0.000 0.200 231 E C 1.347 177.954 176.600 0.011 0.000 1.023 231 E CA 1.948 58.353 56.400 0.008 0.000 0.857 231 E CB -1.186 28.519 29.700 0.008 0.000 0.775 231 E HN 1.422 nan 8.360 nan 0.000 0.525 232 I N -1.763 118.815 120.570 0.013 0.000 4.624 232 I HA 0.614 4.784 4.170 -0.000 0.000 0.327 232 I C 2.278 178.403 176.117 0.014 0.000 1.295 232 I CA 1.307 62.618 61.300 0.018 0.000 1.267 232 I CB -0.367 37.648 38.000 0.025 0.000 1.249 232 I HN 0.497 nan 8.210 nan 0.000 0.440 233 E N 1.543 121.749 120.200 0.010 0.000 2.110 233 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 233 E C 2.267 178.870 176.600 0.005 0.000 0.988 233 E CA 2.178 58.581 56.400 0.005 0.000 0.804 233 E CB -0.856 28.845 29.700 0.002 0.000 0.745 233 E HN 1.007 nan 8.360 nan 0.000 0.458 234 K N -0.386 120.018 120.400 0.006 0.000 2.284 234 K HA 0.384 4.704 4.320 -0.000 0.000 0.198 234 K C 2.279 178.883 176.600 0.008 0.000 1.048 234 K CA 1.297 57.587 56.287 0.005 0.000 0.987 234 K CB -0.695 31.808 32.500 0.004 0.000 0.800 234 K HN 0.641 nan 8.250 nan 0.000 0.486 235 E N 0.741 120.947 120.200 0.010 0.000 2.338 235 E HA 0.028 4.378 4.350 -0.000 0.000 0.197 235 E C 1.920 178.529 176.600 0.016 0.000 1.007 235 E CA 1.353 57.760 56.400 0.013 0.000 0.849 235 E CB -0.925 28.784 29.700 0.015 0.000 0.774 235 E HN 0.737 nan 8.360 nan 0.000 0.506 236 K N -0.113 120.296 120.400 0.015 0.000 2.596 236 K HA 0.582 4.902 4.320 -0.000 0.000 0.211 236 K C 1.407 178.013 176.600 0.010 0.000 1.046 236 K CA 1.045 57.341 56.287 0.015 0.000 1.202 236 K CB -0.727 31.780 32.500 0.013 0.000 0.925 236 K HN 0.636 nan 8.250 nan 0.000 0.486 237 E N -1.525 118.681 120.200 0.009 0.000 2.617 237 E HA 0.263 4.613 4.350 -0.000 0.000 0.208 237 E C 1.501 178.105 176.600 0.006 0.000 0.888 237 E CA 0.741 57.144 56.400 0.006 0.000 1.485 237 E CB -0.250 29.452 29.700 0.004 0.000 1.482 237 E HN 0.684 nan 8.360 nan 0.000 0.813 238 E N -0.159 120.045 120.200 0.008 0.000 2.512 238 E HA 0.312 4.662 4.350 -0.000 0.000 0.195 238 E C 1.183 177.788 176.600 0.008 0.000 1.083 238 E CA 1.313 57.718 56.400 0.007 0.000 0.873 238 E CB -1.096 28.608 29.700 0.007 0.000 0.897 238 E HN 0.983 nan 8.360 nan 0.000 0.514 239 N N -2.101 116.604 118.700 0.010 0.000 1.899 239 N HA 0.358 5.098 4.740 -0.000 0.000 0.223 239 N C 1.305 176.822 175.510 0.011 0.000 1.411 239 N CA 1.247 54.304 53.050 0.011 0.000 0.737 239 N CB 0.220 38.716 38.487 0.014 0.000 1.100 239 N HN 0.570 nan 8.380 nan 0.000 0.527 240 E N -0.758 119.448 120.200 0.010 0.000 2.571 240 E HA 0.526 4.876 4.350 -0.000 0.000 0.222 240 E C 1.260 177.863 176.600 0.005 0.000 0.904 240 E CA 1.178 57.583 56.400 0.008 0.000 1.157 240 E CB -0.204 29.501 29.700 0.009 0.000 1.158 240 E HN 0.953 nan 8.360 nan 0.000 0.540 241 K N -0.527 119.876 120.400 0.005 0.000 2.533 241 K HA 0.613 4.933 4.320 -0.000 0.000 0.202 241 K C 1.088 177.690 176.600 0.003 0.000 1.096 241 K CA 0.844 57.133 56.287 0.003 0.000 1.056 241 K CB 0.052 32.553 32.500 0.002 0.000 0.890 241 K HN 0.733 nan 8.250 nan 0.000 0.552 242 K N 0.015 120.417 120.400 0.004 0.000 2.761 242 K HA 0.586 4.906 4.320 -0.000 0.000 0.196 242 K C 0.482 177.085 176.600 0.004 0.000 1.134 242 K CA 0.709 56.998 56.287 0.004 0.000 1.082 242 K CB -0.145 32.357 32.500 0.004 0.000 0.768 242 K HN 0.961 nan 8.250 nan 0.000 0.475 243 K N -0.963 119.439 120.400 0.005 0.000 3.109 243 K HA 0.546 4.866 4.320 -0.000 0.000 0.115 243 K C 0.199 176.802 176.600 0.005 0.000 0.976 243 K CA 0.946 57.236 56.287 0.005 0.000 1.044 243 K CB -0.944 31.560 32.500 0.006 0.000 0.724 243 K HN 1.574 nan 8.250 nan 0.000 0.350 244 Q N 0.000 119.803 119.800 0.005 0.000 2.315 244 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 244 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 244 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481