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 1z7m_1_G DATA FIRST_RESID 1 DATA SEQUENCE MIKIAITKGR IQKQVTKLLE NADYDVEPIL XXXRELQIKT KDDLQIIFGK DATA SEQUENCE PNDVITFLEH GIVDIGFVGK DTLDENDFDD YYELLYLKIG QCIFALASYP DATA SEQUENCE DFSNKNFQRH KRIASKYPRV TKKYFAQKQE DIEIIKLEGS VELGPVVGLA DATA SEQUENCE DAIVDIVETG NTLSANGLEV IEKISDISTR MIVNKSSFKF KKDKIIEMVE DATA SEQUENCE RLEDAQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 I N 2.239 122.832 120.570 0.038 0.000 2.325 2 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 2 I C -0.469 175.658 176.117 0.017 0.000 1.019 2 I CA -0.161 61.161 61.300 0.037 0.000 1.302 2 I CB 0.970 38.998 38.000 0.048 0.000 1.401 2 I HN 0.630 nan 8.210 nan 0.000 0.485 3 K N 7.141 127.547 120.400 0.009 0.000 2.183 3 K HA 0.697 5.017 4.320 -0.000 0.000 0.274 3 K C -0.617 175.970 176.600 -0.022 0.000 1.009 3 K CA -0.349 55.928 56.287 -0.017 0.000 0.888 3 K CB 1.905 34.389 32.500 -0.026 0.000 1.078 3 K HN 0.441 nan 8.250 nan 0.000 0.459 4 I N 1.422 121.966 120.570 -0.043 0.000 2.785 4 I HA 0.557 4.727 4.170 -0.000 0.000 0.302 4 I C -0.781 175.280 176.117 -0.093 0.000 1.069 4 I CA -1.181 60.100 61.300 -0.031 0.000 1.045 4 I CB 2.230 40.249 38.000 0.032 0.000 1.236 4 I HN 0.609 nan 8.210 nan 0.000 0.429 5 A N 6.427 129.216 122.820 -0.052 0.000 2.359 5 A HA 0.837 5.157 4.320 -0.000 0.000 0.303 5 A C -0.988 176.584 177.584 -0.020 0.000 1.066 5 A CA -0.380 51.608 52.037 -0.083 0.000 0.730 5 A CB 0.970 19.995 19.000 0.041 0.000 1.211 5 A HN 0.622 nan 8.150 nan 0.000 0.439 6 I N 2.032 122.490 120.570 -0.187 0.000 2.474 6 I HA 0.327 4.497 4.170 -0.000 0.000 0.294 6 I C 0.500 176.661 176.117 0.073 0.000 1.005 6 I CA -0.677 60.602 61.300 -0.035 0.000 1.113 6 I CB 2.504 40.399 38.000 -0.174 0.000 1.289 6 I HN 0.736 nan 8.210 nan 0.000 0.436 7 T N 2.201 116.839 114.554 0.139 0.000 2.784 7 T HA 0.136 4.486 4.350 -0.000 0.000 0.291 7 T C 0.956 175.769 174.700 0.188 0.000 0.942 7 T CA -0.612 61.577 62.100 0.147 0.000 1.161 7 T CB 0.491 69.428 68.868 0.114 0.000 0.885 7 T HN 0.574 nan 8.240 nan 0.000 0.534 8 K N 2.534 123.066 120.400 0.219 0.000 2.242 8 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 8 K C 1.893 178.559 176.600 0.109 0.000 1.045 8 K CA 1.321 57.727 56.287 0.199 0.000 0.930 8 K CB -0.589 31.997 32.500 0.143 0.000 0.726 8 K HN 0.824 nan 8.250 nan 0.000 0.462 9 G N 1.051 109.904 108.800 0.089 0.000 2.597 9 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.194 9 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.194 9 G C 0.862 175.789 174.900 0.046 0.000 1.625 9 G CA 0.265 45.399 45.100 0.057 0.000 1.050 9 G HN 0.227 nan 8.290 nan 0.000 0.531 10 R N -0.583 119.938 120.500 0.036 0.000 2.120 10 R HA -0.010 4.330 4.340 -0.000 0.000 0.234 10 R C 2.462 178.776 176.300 0.024 0.000 1.123 10 R CA 1.191 57.305 56.100 0.023 0.000 0.975 10 R CB -0.363 29.948 30.300 0.019 0.000 0.866 10 R HN 0.538 nan 8.270 nan 0.000 0.446 11 I N 0.837 121.431 120.570 0.040 0.000 2.493 11 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 11 I C 2.615 178.752 176.117 0.034 0.000 1.160 11 I CA 1.021 62.345 61.300 0.040 0.000 1.445 11 I CB -0.386 37.656 38.000 0.070 0.000 1.086 11 I HN 0.402 nan 8.210 nan 0.000 0.433 12 Q N 1.601 121.443 119.800 0.069 0.000 2.226 12 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 12 Q C 1.954 177.980 176.000 0.044 0.000 0.975 12 Q CA 1.367 57.234 55.803 0.106 0.000 0.866 12 Q CB 0.197 29.032 28.738 0.161 0.000 0.915 12 Q HN 0.502 nan 8.270 nan 0.000 0.440 13 K N -0.275 120.133 120.400 0.013 0.000 2.098 13 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 13 K C 2.175 178.757 176.600 -0.029 0.000 1.051 13 K CA 0.915 57.197 56.287 -0.008 0.000 0.957 13 K CB 0.039 32.534 32.500 -0.009 0.000 0.738 13 K HN 0.274 nan 8.250 nan 0.000 0.447 14 Q N 0.667 120.447 119.800 -0.033 0.000 2.061 14 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 14 Q C 2.220 178.162 176.000 -0.098 0.000 0.984 14 Q CA 1.604 57.377 55.803 -0.051 0.000 0.846 14 Q CB -0.261 28.453 28.738 -0.039 0.000 0.902 14 Q HN 0.098 nan 8.270 nan 0.000 0.421 15 V N 1.160 120.981 119.914 -0.155 0.000 2.270 15 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 15 V C 2.640 178.605 176.094 -0.216 0.000 1.043 15 V CA 2.173 64.285 62.300 -0.314 0.000 1.014 15 V CB -1.364 30.128 31.823 -0.551 0.000 0.645 15 V HN 0.588 nan 8.190 nan 0.000 0.447 16 T N -0.472 114.013 114.554 -0.116 0.000 2.665 16 T HA -0.355 3.994 4.350 -0.000 0.000 0.268 16 T C 1.792 176.465 174.700 -0.045 0.000 1.035 16 T CA 2.005 64.073 62.100 -0.054 0.000 1.151 16 T CB -0.370 68.495 68.868 -0.004 0.000 0.862 16 T HN 0.354 nan 8.240 nan 0.000 0.438 17 K N 1.337 121.711 120.400 -0.044 0.000 1.977 17 K HA -0.046 4.274 4.320 -0.000 0.000 0.218 17 K C 2.221 178.805 176.600 -0.026 0.000 1.051 17 K CA 1.567 57.837 56.287 -0.029 0.000 0.953 17 K CB -1.154 31.328 32.500 -0.031 0.000 0.727 17 K HN 0.312 nan 8.250 nan 0.000 0.445 18 L N 0.623 121.817 121.223 -0.048 0.000 2.089 18 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 18 L C 2.152 179.020 176.870 -0.002 0.000 1.079 18 L CA 1.576 56.397 54.840 -0.032 0.000 0.758 18 L CB -0.290 41.732 42.059 -0.061 0.000 0.891 18 L HN 0.344 nan 8.230 nan 0.000 0.433 19 L N -1.049 120.153 121.223 -0.035 0.000 2.141 19 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 19 L C 2.539 179.484 176.870 0.125 0.000 1.094 19 L CA 1.450 56.303 54.840 0.021 0.000 0.763 19 L CB -0.344 41.669 42.059 -0.076 0.000 0.908 19 L HN 0.422 nan 8.230 nan 0.000 0.437 20 E N 0.256 120.494 120.200 0.064 0.000 2.046 20 E HA -0.209 4.141 4.350 -0.000 0.000 0.190 20 E C 1.612 178.248 176.600 0.060 0.000 0.982 20 E CA 1.186 57.625 56.400 0.065 0.000 0.800 20 E CB 0.138 29.858 29.700 0.033 0.000 0.756 20 E HN 0.433 nan 8.360 nan 0.000 0.449 21 N N 0.223 118.950 118.700 0.045 0.000 2.519 21 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 21 N C 0.846 176.388 175.510 0.054 0.000 1.062 21 N CA 0.979 54.051 53.050 0.036 0.000 0.910 21 N CB 0.029 38.530 38.487 0.023 0.000 0.958 21 N HN 0.177 nan 8.380 nan 0.000 0.445 22 A N -0.039 122.844 122.820 0.105 0.000 2.348 22 A HA 0.165 4.485 4.320 -0.000 0.000 0.224 22 A C -0.296 177.311 177.584 0.037 0.000 1.227 22 A CA -0.075 52.045 52.037 0.139 0.000 0.885 22 A CB 0.307 19.495 19.000 0.313 0.000 0.933 22 A HN 0.109 nan 8.150 nan 0.000 0.506 23 D N -2.558 117.854 120.400 0.020 0.000 3.027 23 D HA -0.153 4.487 4.640 -0.000 0.000 0.219 23 D C -0.768 175.447 176.300 -0.143 0.000 1.110 23 D CA 0.963 54.918 54.000 -0.076 0.000 0.841 23 D CB -2.348 38.367 40.800 -0.141 0.000 1.096 23 D HN 0.594 nan 8.370 nan 0.000 0.435 24 Y N 0.463 120.769 120.300 0.010 0.000 2.377 24 Y HA 0.357 4.907 4.550 -0.000 0.000 0.339 24 Y C 0.985 176.892 175.900 0.012 0.000 1.011 24 Y CA -1.144 56.964 58.100 0.014 0.000 1.093 24 Y CB 1.215 39.685 38.460 0.017 0.000 1.201 24 Y HN -0.224 nan 8.280 nan 0.000 0.455 25 D N 1.584 122.095 120.400 0.185 0.000 2.478 25 D HA 0.125 4.765 4.640 -0.000 0.000 0.234 25 D C -1.038 175.321 176.300 0.098 0.000 1.154 25 D CA 0.443 54.508 54.000 0.109 0.000 0.874 25 D CB 0.782 41.636 40.800 0.089 0.000 1.198 25 D HN 0.208 nan 8.370 nan 0.000 0.455 26 V N 4.488 124.441 119.914 0.066 0.000 2.340 26 V HA 0.181 4.301 4.120 -0.000 0.000 0.277 26 V C 0.654 176.773 176.094 0.041 0.000 1.017 26 V CA -0.451 61.882 62.300 0.055 0.000 0.820 26 V CB 1.096 32.945 31.823 0.043 0.000 1.028 26 V HN 0.643 nan 8.190 nan 0.000 0.436 27 E N 4.308 124.537 120.200 0.049 0.000 2.251 27 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 27 E C -0.689 175.927 176.600 0.025 0.000 0.964 27 E CA 0.251 56.673 56.400 0.036 0.000 0.868 27 E CB -0.318 29.408 29.700 0.044 0.000 0.828 27 E HN 0.593 nan 8.360 nan 0.000 0.481 28 P HA -0.178 nan 4.420 nan 0.000 0.217 28 P C 0.834 178.101 177.300 -0.055 0.000 1.148 28 P CA 1.021 64.119 63.100 -0.003 0.000 0.834 28 P CB -0.676 31.069 31.700 0.074 0.000 0.783 29 I N -1.597 118.959 120.570 -0.024 0.000 2.691 29 I HA 0.069 4.239 4.170 -0.000 0.000 0.288 29 I C 0.485 176.580 176.117 -0.036 0.000 1.143 29 I CA -0.175 61.105 61.300 -0.033 0.000 1.364 29 I CB -1.214 36.777 38.000 -0.015 0.000 1.435 29 I HN -0.134 nan 8.210 nan 0.000 0.551 35 E N 0.161 120.348 120.200 -0.022 0.000 2.207 35 E HA 0.329 4.678 4.350 -0.000 0.000 0.270 35 E C 0.351 176.966 176.600 0.025 0.000 0.927 35 E CA -0.659 55.743 56.400 0.003 0.000 0.799 35 E CB 1.741 31.446 29.700 0.010 0.000 1.172 35 E HN 0.052 nan 8.360 nan 0.000 0.404 36 L N 0.988 122.236 121.223 0.041 0.000 2.084 36 L HA -0.026 4.314 4.340 -0.000 0.000 0.202 36 L C 0.995 177.931 176.870 0.109 0.000 1.074 36 L CA 0.801 55.684 54.840 0.072 0.000 0.757 36 L CB -0.084 41.999 42.059 0.041 0.000 0.918 36 L HN 0.519 nan 8.230 nan 0.000 0.444 37 Q N 1.290 121.126 119.800 0.059 0.000 2.337 37 Q HA 0.648 4.988 4.340 -0.000 0.000 0.270 37 Q C -0.841 175.191 176.000 0.054 0.000 1.043 37 Q CA -0.603 55.228 55.803 0.047 0.000 0.794 37 Q CB 2.623 31.346 28.738 -0.026 0.000 1.281 37 Q HN 0.337 nan 8.270 nan 0.000 0.446 38 I N -1.755 118.862 120.570 0.079 0.000 3.206 38 I HA 0.678 4.848 4.170 -0.000 0.000 0.313 38 I C -1.314 174.832 176.117 0.049 0.000 1.103 38 I CA -1.410 59.930 61.300 0.067 0.000 0.985 38 I CB 2.576 40.634 38.000 0.096 0.000 1.240 38 I HN 0.520 nan 8.210 nan 0.000 0.464 39 K N 1.127 121.553 120.400 0.043 0.000 2.375 39 K HA 0.566 4.886 4.320 -0.000 0.000 0.249 39 K C -0.769 175.858 176.600 0.046 0.000 0.942 39 K CA -0.719 55.590 56.287 0.037 0.000 0.806 39 K CB 2.500 35.016 32.500 0.026 0.000 1.227 39 K HN 0.876 nan 8.250 nan 0.000 0.430 40 T N -2.032 112.553 114.554 0.052 0.000 2.870 40 T HA 0.319 4.669 4.350 -0.000 0.000 0.277 40 T C 0.850 175.587 174.700 0.061 0.000 1.000 40 T CA -0.822 61.316 62.100 0.063 0.000 0.982 40 T CB 1.196 70.114 68.868 0.084 0.000 1.249 40 T HN 0.467 nan 8.240 nan 0.000 0.589 41 K N 0.094 120.533 120.400 0.065 0.000 2.228 41 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 41 K C 1.133 177.773 176.600 0.067 0.000 1.051 41 K CA 0.981 57.300 56.287 0.054 0.000 0.960 41 K CB -0.024 32.503 32.500 0.044 0.000 0.743 41 K HN 0.556 nan 8.250 nan 0.000 0.458 42 D N 1.290 121.755 120.400 0.108 0.000 2.352 42 D HA -0.094 4.546 4.640 -0.000 0.000 0.232 42 D C -0.339 176.037 176.300 0.126 0.000 1.055 42 D CA 0.685 54.772 54.000 0.146 0.000 0.891 42 D CB -0.023 40.970 40.800 0.321 0.000 0.897 42 D HN 0.147 nan 8.370 nan 0.000 0.529 43 D N 0.069 120.521 120.400 0.087 0.000 2.775 43 D HA -0.162 4.478 4.640 -0.000 0.000 0.235 43 D C -0.961 175.376 176.300 0.063 0.000 1.120 43 D CA 0.318 54.357 54.000 0.064 0.000 0.708 43 D CB -1.240 39.595 40.800 0.058 0.000 1.084 43 D HN 0.244 nan 8.370 nan 0.000 0.434 44 L N 0.814 122.074 121.223 0.062 0.000 2.305 44 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 44 L C 0.466 177.348 176.870 0.020 0.000 1.013 44 L CA -0.696 54.166 54.840 0.036 0.000 0.819 44 L CB 1.812 43.883 42.059 0.021 0.000 1.227 44 L HN 0.076 nan 8.230 nan 0.000 0.417 45 Q N 4.282 124.084 119.800 0.003 0.000 2.360 45 Q HA 0.532 4.872 4.340 -0.000 0.000 0.254 45 Q C -1.041 174.934 176.000 -0.041 0.000 0.975 45 Q CA -0.344 55.453 55.803 -0.010 0.000 0.912 45 Q CB 1.097 29.824 28.738 -0.018 0.000 1.212 45 Q HN 0.569 nan 8.270 nan 0.000 0.452 46 I N 4.663 125.208 120.570 -0.043 0.000 2.498 46 I HA 0.463 4.633 4.170 -0.000 0.000 0.301 46 I C -0.118 175.896 176.117 -0.172 0.000 0.984 46 I CA -0.954 60.262 61.300 -0.141 0.000 1.204 46 I CB 1.540 39.447 38.000 -0.155 0.000 1.362 46 I HN 0.593 nan 8.210 nan 0.000 0.471 47 I N 4.088 124.451 120.570 -0.345 0.000 2.730 47 I HA 0.443 4.613 4.170 -0.000 0.000 0.298 47 I C -1.179 174.676 176.117 -0.438 0.000 1.089 47 I CA -0.520 60.633 61.300 -0.245 0.000 1.041 47 I CB 2.391 40.236 38.000 -0.258 0.000 1.235 47 I HN 0.311 nan 8.210 nan 0.000 0.423 48 F N 2.002 121.972 119.950 0.032 0.000 2.579 48 F HA 0.903 5.430 4.527 -0.000 0.000 0.324 48 F C 0.624 176.495 175.800 0.117 0.000 1.058 48 F CA -0.545 57.498 58.000 0.072 0.000 0.944 48 F CB 2.196 41.221 39.000 0.043 0.000 1.245 48 F HN 0.515 nan 8.300 nan 0.000 0.477 49 G N 0.683 109.662 108.800 0.299 0.000 2.315 49 G HA2 0.233 4.193 3.960 -0.000 0.000 0.294 49 G HA3 0.233 4.193 3.960 -0.000 0.000 0.294 49 G C -1.775 173.211 174.900 0.145 0.000 1.300 49 G CA -1.238 43.992 45.100 0.217 0.000 0.843 49 G HN 0.415 nan 8.290 nan 0.000 0.527 50 K N 1.135 121.585 120.400 0.085 0.000 2.286 50 K HA 0.171 4.491 4.320 -0.000 0.000 0.256 50 K C -1.173 175.448 176.600 0.034 0.000 0.999 50 K CA -0.671 55.645 56.287 0.049 0.000 0.908 50 K CB 1.408 33.917 32.500 0.015 0.000 0.981 50 K HN 0.245 nan 8.250 nan 0.000 0.500 51 P HA -0.230 nan 4.420 nan 0.000 0.214 51 P C 0.393 177.688 177.300 -0.009 0.000 1.163 51 P CA 1.736 64.855 63.100 0.031 0.000 0.889 51 P CB 0.011 31.743 31.700 0.052 0.000 0.790 52 N N -0.039 118.645 118.700 -0.027 0.000 2.381 52 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 52 N C 1.195 176.611 175.510 -0.156 0.000 1.025 52 N CA 1.142 54.154 53.050 -0.064 0.000 0.888 52 N CB -0.504 37.952 38.487 -0.053 0.000 0.965 52 N HN 0.229 nan 8.380 nan 0.000 0.438 53 D N 0.199 120.486 120.400 -0.190 0.000 2.213 53 D HA -0.003 4.637 4.640 -0.000 0.000 0.205 53 D C 2.076 178.105 176.300 -0.451 0.000 0.961 53 D CA 0.238 53.984 54.000 -0.423 0.000 0.853 53 D CB 0.150 40.752 40.800 -0.330 0.000 0.967 53 D HN -0.044 nan 8.370 nan 0.000 0.496 54 V N 0.885 120.731 119.914 -0.113 0.000 2.358 54 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 54 V C 2.300 178.380 176.094 -0.024 0.000 1.047 54 V CA 1.095 63.419 62.300 0.040 0.000 1.035 54 V CB -0.342 31.515 31.823 0.057 0.000 0.658 54 V HN 0.250 nan 8.190 nan 0.000 0.452 55 I N -0.011 120.509 120.570 -0.084 0.000 2.252 55 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 55 I C 2.551 178.549 176.117 -0.198 0.000 1.102 55 I CA 1.651 62.896 61.300 -0.092 0.000 1.385 55 I CB -0.828 37.153 38.000 -0.030 0.000 1.064 55 I HN 0.317 nan 8.210 nan 0.000 0.414 56 T N 1.304 115.706 114.554 -0.253 0.000 2.607 56 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 56 T C 1.727 176.338 174.700 -0.149 0.000 1.049 56 T CA 1.746 63.675 62.100 -0.286 0.000 1.162 56 T CB -0.667 67.911 68.868 -0.484 0.000 0.863 56 T HN 0.227 nan 8.240 nan 0.000 0.424 57 F N 0.332 120.226 119.950 -0.094 0.000 2.236 57 F HA -0.103 4.424 4.527 -0.000 0.000 0.302 57 F C 2.186 177.959 175.800 -0.045 0.000 1.073 57 F CA 0.212 58.172 58.000 -0.067 0.000 1.336 57 F CB -0.259 38.704 39.000 -0.062 0.000 1.040 57 F HN 0.095 nan 8.300 nan 0.000 0.507 58 L N 0.296 121.578 121.223 0.099 0.000 2.102 58 L HA -0.107 4.233 4.340 -0.000 0.000 0.202 58 L C 2.318 179.163 176.870 -0.042 0.000 1.076 58 L CA 1.490 56.355 54.840 0.042 0.000 0.761 58 L CB -0.636 41.444 42.059 0.033 0.000 0.921 58 L HN 0.050 nan 8.230 nan 0.000 0.444 59 E N -0.877 119.135 120.200 -0.314 0.000 2.086 59 E HA -0.321 4.029 4.350 -0.000 0.000 0.200 59 E C 1.435 177.894 176.600 -0.235 0.000 1.012 59 E CA 1.885 57.913 56.400 -0.620 0.000 0.812 59 E CB -0.112 29.004 29.700 -0.975 0.000 0.743 59 E HN 0.648 nan 8.360 nan 0.000 0.453 60 H N -1.368 117.614 119.070 -0.146 0.000 2.543 60 H HA 0.225 4.781 4.556 -0.000 0.000 0.269 60 H C 0.962 176.288 175.328 -0.002 0.000 1.005 60 H CA 0.711 56.729 56.048 -0.049 0.000 1.146 60 H CB 0.472 30.223 29.762 -0.018 0.000 1.353 60 H HN 0.399 nan 8.280 nan 0.000 0.595 61 G N 0.698 109.550 108.800 0.086 0.000 2.168 61 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 61 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 61 G C 1.109 176.052 174.900 0.072 0.000 0.997 61 G CA 0.581 45.726 45.100 0.074 0.000 0.708 61 G HN 0.372 nan 8.290 nan 0.000 0.520 62 I N -0.207 120.423 120.570 0.100 0.000 2.454 62 I HA 0.013 4.183 4.170 -0.000 0.000 0.254 62 I C 1.585 177.694 176.117 -0.013 0.000 1.156 62 I CA 2.131 63.458 61.300 0.044 0.000 1.433 62 I CB -0.954 37.093 38.000 0.077 0.000 1.082 62 I HN 0.564 nan 8.210 nan 0.000 0.432 63 V N -3.238 116.689 119.914 0.022 0.000 3.049 63 V HA 0.443 4.563 4.120 -0.000 0.000 0.309 63 V C 0.098 176.210 176.094 0.030 0.000 1.148 63 V CA -0.855 61.446 62.300 0.001 0.000 0.990 63 V CB 1.860 33.672 31.823 -0.019 0.000 1.039 63 V HN -0.055 nan 8.190 nan 0.000 0.430 64 D N 1.923 122.340 120.400 0.029 0.000 2.183 64 D HA 0.266 4.906 4.640 -0.000 0.000 0.205 64 D C 0.496 176.819 176.300 0.039 0.000 0.962 64 D CA 1.246 55.279 54.000 0.056 0.000 0.849 64 D CB 0.155 40.997 40.800 0.070 0.000 0.978 64 D HN 0.626 nan 8.370 nan 0.000 0.488 65 I N -0.476 120.088 120.570 -0.010 0.000 2.957 65 I HA 0.646 4.816 4.170 -0.000 0.000 0.310 65 I C 0.060 176.079 176.117 -0.164 0.000 1.063 65 I CA -1.031 60.209 61.300 -0.100 0.000 1.033 65 I CB 2.460 40.391 38.000 -0.115 0.000 1.230 65 I HN -0.050 nan 8.210 nan 0.000 0.447 66 G N 2.289 110.876 108.800 -0.355 0.000 2.732 66 G HA2 0.661 4.621 3.960 -0.000 0.000 0.296 66 G HA3 0.661 4.621 3.960 -0.000 0.000 0.296 66 G C -1.878 172.690 174.900 -0.552 0.000 1.448 66 G CA -0.410 44.515 45.100 -0.292 0.000 0.911 66 G HN 0.258 nan 8.290 nan 0.000 0.528 67 F N 1.331 121.259 119.950 -0.036 0.000 2.445 67 F HA 0.623 5.150 4.527 -0.000 0.000 0.348 67 F C 0.498 176.291 175.800 -0.012 0.000 1.125 67 F CA -0.800 57.188 58.000 -0.021 0.000 0.983 67 F CB 2.096 41.085 39.000 -0.018 0.000 1.198 67 F HN 0.450 nan 8.300 nan 0.000 0.436 68 V N -0.299 119.673 119.914 0.097 0.000 3.141 68 V HA 0.987 5.107 4.120 -0.000 0.000 0.312 68 V C 0.127 176.262 176.094 0.068 0.000 1.157 68 V CA -1.264 61.077 62.300 0.069 0.000 1.041 68 V CB 1.248 33.076 31.823 0.009 0.000 1.071 68 V HN 0.768 nan 8.190 nan 0.000 0.441 69 G N -0.027 108.808 108.800 0.058 0.000 2.503 69 G HA2 0.395 4.354 3.960 -0.000 0.000 0.257 69 G HA3 0.395 4.354 3.960 -0.000 0.000 0.257 69 G C 0.322 175.227 174.900 0.009 0.000 1.214 69 G CA -0.012 45.110 45.100 0.037 0.000 0.839 69 G HN 1.049 nan 8.290 nan 0.000 0.559 70 K N 0.446 120.835 120.400 -0.019 0.000 2.147 70 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 70 K C 2.089 178.646 176.600 -0.072 0.000 1.049 70 K CA 2.103 58.360 56.287 -0.049 0.000 0.936 70 K CB -0.069 32.378 32.500 -0.088 0.000 0.722 70 K HN 0.638 nan 8.250 nan 0.000 0.446 71 D N -1.044 119.248 120.400 -0.180 0.000 2.104 71 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 71 D C 1.414 177.817 176.300 0.171 0.000 0.994 71 D CA 1.724 55.593 54.000 -0.219 0.000 0.830 71 D CB -0.890 39.644 40.800 -0.444 0.000 0.959 71 D HN 0.139 nan 8.370 nan 0.000 0.452 72 T N 0.819 115.470 114.554 0.161 0.000 2.821 72 T HA 0.008 4.358 4.350 -0.000 0.000 0.267 72 T C 2.148 176.939 174.700 0.152 0.000 1.046 72 T CA 0.579 62.796 62.100 0.195 0.000 1.139 72 T CB -0.205 68.736 68.868 0.122 0.000 0.871 72 T HN 0.143 nan 8.240 nan 0.000 0.454 73 L N 0.587 121.871 121.223 0.102 0.000 2.217 73 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 73 L C 2.332 179.294 176.870 0.154 0.000 1.107 73 L CA 0.852 55.755 54.840 0.106 0.000 0.783 73 L CB -0.376 41.724 42.059 0.068 0.000 0.919 73 L HN 0.127 nan 8.230 nan 0.000 0.442 74 D N -0.339 120.162 120.400 0.167 0.000 2.123 74 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 74 D C 2.018 178.444 176.300 0.210 0.000 0.976 74 D CA 0.942 55.061 54.000 0.197 0.000 0.831 74 D CB 0.174 41.150 40.800 0.294 0.000 0.974 74 D HN 0.203 nan 8.370 nan 0.000 0.469 75 E N 1.158 121.519 120.200 0.269 0.000 2.005 75 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 75 E C 0.671 177.372 176.600 0.167 0.000 0.987 75 E CA 0.280 56.827 56.400 0.245 0.000 0.814 75 E CB -0.388 29.520 29.700 0.346 0.000 0.772 75 E HN 0.017 nan 8.360 nan 0.000 0.453 76 N N 1.454 120.251 118.700 0.162 0.000 2.225 76 N HA -0.134 4.606 4.740 -0.000 0.000 0.257 76 N C 0.226 175.830 175.510 0.157 0.000 1.252 76 N CA 0.962 54.098 53.050 0.144 0.000 0.833 76 N CB 0.415 38.991 38.487 0.148 0.000 1.068 76 N HN 0.375 nan 8.380 nan 0.000 0.468 77 D N 2.955 123.444 120.400 0.150 0.000 2.340 77 D HA -0.102 4.538 4.640 -0.000 0.000 0.220 77 D C 0.562 176.976 176.300 0.190 0.000 1.039 77 D CA -0.252 53.831 54.000 0.138 0.000 0.866 77 D CB -0.220 40.642 40.800 0.103 0.000 0.913 77 D HN 0.299 nan 8.370 nan 0.000 0.523 78 F N 1.666 121.670 119.950 0.089 0.000 2.459 78 F HA 0.263 4.790 4.527 -0.000 0.000 0.346 78 F C 0.564 176.479 175.800 0.193 0.000 1.128 78 F CA -0.248 57.820 58.000 0.113 0.000 1.268 78 F CB 1.187 40.254 39.000 0.111 0.000 1.161 78 F HN -0.249 nan 8.300 nan 0.000 0.583 79 D N 1.972 121.921 120.400 -0.752 0.000 2.583 79 D HA 0.056 4.696 4.640 -0.000 0.000 0.282 79 D C -0.817 174.901 176.300 -0.970 0.000 1.485 79 D CA 0.029 53.603 54.000 -0.710 0.000 0.834 79 D CB -0.118 40.468 40.800 -0.357 0.000 1.258 79 D HN 0.418 nan 8.370 nan 0.000 0.470 80 D N 0.996 120.610 120.400 -1.309 0.000 3.110 80 D HA 0.174 4.814 4.640 -0.000 0.000 0.254 80 D C -0.257 175.775 176.300 -0.448 0.000 1.283 80 D CA -0.044 53.554 54.000 -0.670 0.000 0.944 80 D CB -0.344 40.330 40.800 -0.210 0.000 1.066 80 D HN 0.379 nan 8.370 nan 0.000 0.496 81 Y N -2.457 117.534 120.300 -0.516 0.000 2.818 81 Y HA 0.609 5.159 4.550 -0.000 0.000 0.322 81 Y C -1.233 174.453 175.900 -0.357 0.000 1.323 81 Y CA -1.508 56.367 58.100 -0.374 0.000 1.090 81 Y CB 1.140 39.502 38.460 -0.162 0.000 1.328 81 Y HN -0.141 nan 8.280 nan 0.000 0.482 82 Y N -0.061 120.287 120.300 0.080 0.000 2.446 82 Y HA 0.380 4.930 4.550 -0.000 0.000 0.345 82 Y C -0.481 175.468 175.900 0.081 0.000 0.984 82 Y CA -1.104 56.945 58.100 -0.085 0.000 1.058 82 Y CB 2.435 40.726 38.460 -0.281 0.000 1.220 82 Y HN 0.626 nan 8.280 nan 0.000 0.455 83 E N 4.045 124.362 120.200 0.194 0.000 2.261 83 E HA 0.230 4.580 4.350 -0.000 0.000 0.239 83 E C 0.131 176.757 176.600 0.043 0.000 0.991 83 E CA -0.040 56.442 56.400 0.137 0.000 0.847 83 E CB 0.315 30.082 29.700 0.112 0.000 1.223 83 E HN 0.753 nan 8.360 nan 0.000 0.446 84 L N 2.515 123.756 121.223 0.031 0.000 2.007 84 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 84 L C 0.840 177.744 176.870 0.056 0.000 1.073 84 L CA 0.842 55.686 54.840 0.007 0.000 0.744 84 L CB -0.154 41.918 42.059 0.021 0.000 0.898 84 L HN 0.401 nan 8.230 nan 0.000 0.435 85 L N -1.325 119.950 121.223 0.087 0.000 2.331 85 L HA 0.351 4.691 4.340 -0.000 0.000 0.275 85 L C -1.102 175.899 176.870 0.219 0.000 1.022 85 L CA -0.401 54.523 54.840 0.140 0.000 0.812 85 L CB 1.534 43.684 42.059 0.153 0.000 1.257 85 L HN -0.042 nan 8.230 nan 0.000 0.435 86 Y N 5.082 125.413 120.300 0.052 0.000 2.402 86 Y HA 0.508 5.058 4.550 -0.000 0.000 0.325 86 Y C -1.077 174.850 175.900 0.046 0.000 1.009 86 Y CA -1.299 56.828 58.100 0.045 0.000 1.278 86 Y CB 0.584 39.059 38.460 0.025 0.000 1.105 86 Y HN 0.523 nan 8.280 nan 0.000 0.476 87 L N 5.132 126.303 121.223 -0.087 0.000 2.468 87 L HA 0.282 4.622 4.340 -0.000 0.000 0.253 87 L C 0.633 177.181 176.870 -0.537 0.000 1.237 87 L CA -0.400 54.316 54.840 -0.206 0.000 0.823 87 L CB 0.439 42.462 42.059 -0.061 0.000 1.124 87 L HN 0.478 nan 8.230 nan 0.000 0.504 88 K N 1.045 121.238 120.400 -0.345 0.000 2.564 88 K HA 0.329 4.649 4.320 -0.000 0.000 0.201 88 K C 0.379 176.871 176.600 -0.180 0.000 1.086 88 K CA 0.030 56.106 56.287 -0.351 0.000 1.062 88 K CB 0.515 32.845 32.500 -0.283 0.000 0.849 88 K HN 0.478 nan 8.250 nan 0.000 0.529 89 I N 1.446 121.936 120.570 -0.134 0.000 3.426 89 I HA 0.084 4.254 4.170 -0.000 0.000 0.295 89 I C 0.433 176.512 176.117 -0.063 0.000 1.215 89 I CA -0.113 61.139 61.300 -0.079 0.000 1.383 89 I CB -0.461 37.503 38.000 -0.059 0.000 1.110 89 I HN -0.003 nan 8.210 nan 0.000 0.540 90 G N 1.239 109.996 108.800 -0.072 0.000 2.766 90 G HA2 0.265 4.225 3.960 -0.000 0.000 0.297 90 G HA3 0.265 4.225 3.960 -0.000 0.000 0.297 90 G C -0.577 174.295 174.900 -0.046 0.000 1.431 90 G CA -0.374 44.696 45.100 -0.050 0.000 1.042 90 G HN 0.247 nan 8.290 nan 0.000 0.542 91 Q N 0.775 120.551 119.800 -0.039 0.000 2.179 91 Q HA 0.181 4.521 4.340 -0.000 0.000 0.213 91 Q C 0.383 176.358 176.000 -0.042 0.000 0.833 91 Q CA -0.261 55.521 55.803 -0.036 0.000 0.990 91 Q CB 0.182 28.903 28.738 -0.029 0.000 1.132 91 Q HN 0.657 nan 8.270 nan 0.000 0.493 92 C N 1.381 120.647 119.300 -0.057 0.000 2.700 92 C HA 0.463 4.923 4.460 -0.000 0.000 0.397 92 C C 0.557 175.480 174.990 -0.111 0.000 1.301 92 C CA -0.552 58.417 59.018 -0.083 0.000 2.219 92 C CB -0.630 27.045 27.740 -0.109 0.000 2.699 92 C HN 0.600 nan 8.230 nan 0.000 0.669 93 I N -2.150 118.344 120.570 -0.126 0.000 3.004 93 I HA 0.529 4.699 4.170 -0.000 0.000 0.305 93 I C -1.266 174.796 176.117 -0.091 0.000 1.312 93 I CA -0.770 60.452 61.300 -0.130 0.000 0.992 93 I CB 1.443 39.407 38.000 -0.060 0.000 1.282 93 I HN 0.499 nan 8.210 nan 0.000 0.449 94 F N 2.628 122.491 119.950 -0.146 0.000 2.411 94 F HA 0.755 5.282 4.527 -0.000 0.000 0.355 94 F C 0.606 176.293 175.800 -0.189 0.000 1.117 94 F CA -0.527 57.358 58.000 -0.191 0.000 1.139 94 F CB 1.559 40.433 39.000 -0.209 0.000 1.120 94 F HN 0.753 nan 8.300 nan 0.000 0.493 95 A N 4.368 127.213 122.820 0.042 0.000 2.469 95 A HA 0.704 5.024 4.320 -0.000 0.000 0.299 95 A C -1.875 175.632 177.584 -0.129 0.000 1.098 95 A CA -0.708 51.281 52.037 -0.080 0.000 0.737 95 A CB 1.783 20.753 19.000 -0.050 0.000 1.312 95 A HN 0.629 nan 8.150 nan 0.000 0.414 96 L N 1.893 123.009 121.223 -0.178 0.000 2.297 96 L HA 0.732 5.072 4.340 -0.000 0.000 0.277 96 L C 0.258 177.043 176.870 -0.142 0.000 1.040 96 L CA -0.173 54.577 54.840 -0.150 0.000 0.867 96 L CB 0.216 42.178 42.059 -0.160 0.000 1.244 96 L HN 0.919 nan 8.230 nan 0.000 0.433 97 A N 3.315 126.045 122.820 -0.150 0.000 2.264 97 A HA 0.924 5.244 4.320 -0.000 0.000 0.304 97 A C 0.076 177.472 177.584 -0.312 0.000 1.100 97 A CA 0.222 52.150 52.037 -0.180 0.000 0.839 97 A CB 1.287 20.206 19.000 -0.135 0.000 1.121 97 A HN 0.823 nan 8.150 nan 0.000 0.496 98 S N -1.671 113.836 115.700 -0.322 0.000 2.682 98 S HA 0.466 4.936 4.470 -0.000 0.000 0.280 98 S C -1.707 172.727 174.600 -0.277 0.000 1.207 98 S CA -0.562 57.371 58.200 -0.446 0.000 0.987 98 S CB -0.381 62.328 63.200 -0.818 0.000 1.263 98 S HN 0.602 nan 8.310 nan 0.000 0.494 99 Y N 2.178 122.492 120.300 0.023 0.000 2.403 99 Y HA 0.373 4.923 4.550 -0.000 0.000 0.323 99 Y C -1.090 174.898 175.900 0.148 0.000 1.226 99 Y CA -1.640 56.516 58.100 0.092 0.000 1.235 99 Y CB 1.028 39.563 38.460 0.125 0.000 1.248 99 Y HN 0.500 nan 8.280 nan 0.000 0.489 100 P HA -0.273 nan 4.420 nan 0.000 0.214 100 P C 0.769 178.203 177.300 0.223 0.000 1.169 100 P CA 2.351 65.576 63.100 0.209 0.000 0.908 100 P CB 0.022 31.810 31.700 0.146 0.000 0.791 101 D N -0.978 119.541 120.400 0.198 0.000 2.315 101 D HA -0.219 4.421 4.640 -0.000 0.000 0.211 101 D C 1.934 178.351 176.300 0.195 0.000 0.977 101 D CA 0.494 54.583 54.000 0.150 0.000 0.894 101 D CB -1.191 39.664 40.800 0.092 0.000 0.910 101 D HN 0.131 nan 8.370 nan 0.000 0.490 102 F N 2.683 122.731 119.950 0.164 0.000 2.063 102 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 102 F C 2.094 178.003 175.800 0.181 0.000 1.105 102 F CA 1.984 60.106 58.000 0.202 0.000 1.215 102 F CB -0.573 38.549 39.000 0.202 0.000 0.972 102 F HN -0.125 nan 8.300 nan 0.000 0.483 103 S N 0.646 116.447 115.700 0.168 0.000 2.693 103 S HA -0.135 4.335 4.470 -0.000 0.000 0.243 103 S C 1.106 175.691 174.600 -0.024 0.000 0.973 103 S CA 0.917 59.155 58.200 0.062 0.000 0.969 103 S CB -0.581 62.705 63.200 0.143 0.000 0.771 103 S HN 0.565 nan 8.310 nan 0.000 0.542 104 N N 0.392 119.046 118.700 -0.077 0.000 2.509 104 N HA 0.064 4.804 4.740 -0.000 0.000 0.254 104 N C -0.395 175.028 175.510 -0.146 0.000 1.064 104 N CA -0.004 52.999 53.050 -0.077 0.000 0.865 104 N CB 0.080 38.539 38.487 -0.047 0.000 1.659 104 N HN 0.287 nan 8.380 nan 0.000 0.495 105 K N 2.398 122.658 120.400 -0.233 0.000 2.579 105 K HA -0.040 4.280 4.320 -0.000 0.000 0.277 105 K C -0.175 176.130 176.600 -0.491 0.000 0.985 105 K CA 0.633 56.658 56.287 -0.438 0.000 1.088 105 K CB 0.239 32.320 32.500 -0.699 0.000 0.836 105 K HN 0.166 nan 8.250 nan 0.000 0.487 106 N N 3.450 121.897 118.700 -0.422 0.000 2.485 106 N HA 0.160 4.900 4.740 -0.000 0.000 0.243 106 N C -0.962 174.373 175.510 -0.291 0.000 0.987 106 N CA -0.255 52.652 53.050 -0.238 0.000 0.940 106 N CB 0.495 38.907 38.487 -0.123 0.000 1.122 106 N HN 0.246 nan 8.380 nan 0.000 0.509 107 F N 1.079 120.997 119.950 -0.054 0.000 2.420 107 F HA 0.192 4.719 4.527 -0.000 0.000 0.352 107 F C 2.041 177.826 175.800 -0.025 0.000 1.108 107 F CA -0.496 57.479 58.000 -0.042 0.000 1.162 107 F CB 1.082 40.051 39.000 -0.052 0.000 1.118 107 F HN 0.283 nan 8.300 nan 0.000 0.510 108 Q N 2.040 121.915 119.800 0.126 0.000 2.436 108 Q HA -0.034 4.306 4.340 -0.000 0.000 0.209 108 Q C 0.599 176.659 176.000 0.100 0.000 0.965 108 Q CA 0.548 56.400 55.803 0.081 0.000 0.910 108 Q CB 0.105 28.870 28.738 0.046 0.000 0.980 108 Q HN 0.635 nan 8.270 nan 0.000 0.491 109 R N 0.684 121.264 120.500 0.134 0.000 2.856 109 R HA 0.251 4.591 4.340 -0.000 0.000 0.258 109 R C -0.237 176.096 176.300 0.055 0.000 1.066 109 R CA -0.831 55.321 56.100 0.086 0.000 1.045 109 R CB 0.362 30.662 30.300 -0.001 0.000 1.178 109 R HN 0.012 nan 8.270 nan 0.000 0.499 110 H N 0.555 119.602 119.070 -0.037 0.000 2.722 110 H HA 0.210 4.766 4.556 -0.000 0.000 0.328 110 H C -0.844 174.360 175.328 -0.207 0.000 1.067 110 H CA -0.443 55.539 56.048 -0.111 0.000 1.447 110 H CB 0.631 30.332 29.762 -0.101 0.000 1.469 110 H HN 0.402 nan 8.280 nan 0.000 0.544 111 K N 3.619 123.793 120.400 -0.376 0.000 2.414 111 K HA 0.029 4.349 4.320 -0.000 0.000 0.272 111 K C 0.596 176.944 176.600 -0.420 0.000 0.993 111 K CA -0.026 55.920 56.287 -0.568 0.000 0.964 111 K CB 0.703 32.866 32.500 -0.562 0.000 0.925 111 K HN 0.751 nan 8.250 nan 0.000 0.487 112 R N 2.361 122.649 120.500 -0.354 0.000 2.288 112 R HA 0.365 4.705 4.340 -0.000 0.000 0.326 112 R C -0.966 175.240 176.300 -0.158 0.000 0.959 112 R CA -0.723 55.237 56.100 -0.233 0.000 0.834 112 R CB 0.209 30.389 30.300 -0.200 0.000 1.157 112 R HN 0.263 nan 8.270 nan 0.000 0.470 113 I N 2.555 123.035 120.570 -0.150 0.000 2.392 113 I HA 0.410 4.580 4.170 -0.000 0.000 0.295 113 I C 0.046 176.138 176.117 -0.041 0.000 0.985 113 I CA -0.526 60.726 61.300 -0.080 0.000 1.221 113 I CB 1.963 39.941 38.000 -0.036 0.000 1.366 113 I HN 0.800 nan 8.210 nan 0.000 0.467 114 A N 4.753 127.557 122.820 -0.027 0.000 2.318 114 A HA 0.899 5.219 4.320 -0.000 0.000 0.324 114 A C -0.256 177.332 177.584 0.006 0.000 1.170 114 A CA -0.220 51.809 52.037 -0.014 0.000 0.810 114 A CB 0.861 19.849 19.000 -0.020 0.000 1.198 114 A HN 0.783 nan 8.150 nan 0.000 0.484 115 S N 1.303 117.012 115.700 0.016 0.000 2.615 115 S HA 0.447 4.917 4.470 -0.000 0.000 0.269 115 S C 0.187 174.791 174.600 0.007 0.000 1.161 115 S CA -0.385 57.844 58.200 0.048 0.000 0.817 115 S CB 1.372 64.625 63.200 0.089 0.000 1.131 115 S HN 0.679 nan 8.310 nan 0.000 0.467 116 K N -0.663 119.735 120.400 -0.004 0.000 2.361 116 K HA 0.172 4.492 4.320 -0.000 0.000 0.196 116 K C -0.715 175.587 176.600 -0.498 0.000 1.039 116 K CA 0.452 56.576 56.287 -0.272 0.000 1.001 116 K CB -0.010 32.258 32.500 -0.387 0.000 0.795 116 K HN 0.667 nan 8.250 nan 0.000 0.495 117 Y N 1.039 121.337 120.300 -0.003 0.000 2.836 117 Y HA 0.252 4.802 4.550 -0.000 0.000 0.359 117 Y C -1.914 173.954 175.900 -0.054 0.000 1.060 117 Y CA -2.724 55.360 58.100 -0.026 0.000 1.161 117 Y CB 0.985 39.393 38.460 -0.086 0.000 1.225 117 Y HN 0.062 nan 8.280 nan 0.000 0.621 118 P HA -0.211 nan 4.420 nan 0.000 0.218 118 P C 1.535 178.865 177.300 0.051 0.000 1.148 118 P CA 1.383 64.506 63.100 0.038 0.000 0.822 118 P CB 0.551 32.257 31.700 0.010 0.000 0.784 119 R N -0.164 120.372 120.500 0.059 0.000 2.092 119 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 119 R C 2.272 178.607 176.300 0.057 0.000 1.119 119 R CA 1.014 57.150 56.100 0.061 0.000 0.970 119 R CB -0.588 29.756 30.300 0.073 0.000 0.864 119 R HN 0.010 nan 8.270 nan 0.000 0.440 120 V N -0.197 119.739 119.914 0.038 0.000 2.255 120 V HA -0.226 3.894 4.120 -0.000 0.000 0.243 120 V C 2.079 178.168 176.094 -0.008 0.000 1.038 120 V CA 2.288 64.558 62.300 -0.051 0.000 1.008 120 V CB -0.590 31.031 31.823 -0.336 0.000 0.645 120 V HN 0.427 nan 8.190 nan 0.000 0.449 121 T N -0.354 114.206 114.554 0.011 0.000 2.649 121 T HA -0.347 4.003 4.350 -0.000 0.000 0.268 121 T C 1.947 176.805 174.700 0.264 0.000 1.036 121 T CA 2.245 64.441 62.100 0.161 0.000 1.157 121 T CB -0.288 68.672 68.868 0.154 0.000 0.861 121 T HN 0.390 nan 8.240 nan 0.000 0.445 122 K N 0.686 121.176 120.400 0.150 0.000 2.097 122 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 122 K C 2.414 179.086 176.600 0.121 0.000 1.050 122 K CA 1.189 57.553 56.287 0.128 0.000 0.938 122 K CB -0.066 32.474 32.500 0.065 0.000 0.718 122 K HN 0.223 nan 8.250 nan 0.000 0.442 123 K N -0.311 120.147 120.400 0.097 0.000 2.057 123 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 123 K C 2.175 178.823 176.600 0.080 0.000 1.050 123 K CA 1.361 57.692 56.287 0.074 0.000 0.935 123 K CB -0.261 32.276 32.500 0.062 0.000 0.715 123 K HN 0.161 nan 8.250 nan 0.000 0.439 124 Y N 0.447 120.727 120.300 -0.033 0.000 2.145 124 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 124 Y C 1.501 177.307 175.900 -0.158 0.000 1.145 124 Y CA 1.554 59.577 58.100 -0.129 0.000 1.148 124 Y CB -0.557 37.762 38.460 -0.236 0.000 0.981 124 Y HN 0.018 nan 8.280 nan 0.000 0.507 125 F N 0.004 119.738 119.950 -0.359 0.000 2.502 125 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 125 F C 2.482 178.142 175.800 -0.234 0.000 1.111 125 F CA 0.728 58.483 58.000 -0.410 0.000 1.445 125 F CB -0.597 38.284 39.000 -0.198 0.000 1.081 125 F HN 0.201 nan 8.300 nan 0.000 0.558 126 A N 0.142 122.966 122.820 0.008 0.000 1.845 126 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 126 A C 2.157 179.716 177.584 -0.041 0.000 1.195 126 A CA 1.625 53.663 52.037 0.002 0.000 0.616 126 A CB -0.793 18.214 19.000 0.013 0.000 0.832 126 A HN 0.407 nan 8.150 nan 0.000 0.443 127 Q N -0.620 119.138 119.800 -0.071 0.000 2.135 127 Q HA -0.189 4.150 4.340 -0.000 0.000 0.204 127 Q C 1.886 177.829 176.000 -0.095 0.000 0.981 127 Q CA 1.592 57.355 55.803 -0.066 0.000 0.856 127 Q CB -0.248 28.465 28.738 -0.042 0.000 0.902 127 Q HN 0.671 nan 8.270 nan 0.000 0.425 128 K N 0.457 120.741 120.400 -0.193 0.000 2.555 128 K HA -0.130 4.190 4.320 -0.000 0.000 0.193 128 K C 0.166 176.726 176.600 -0.067 0.000 1.032 128 K CA 0.318 56.499 56.287 -0.177 0.000 1.004 128 K CB 0.259 32.536 32.500 -0.372 0.000 0.804 128 K HN 0.111 nan 8.250 nan 0.000 0.496 129 Q N -0.454 119.320 119.800 -0.043 0.000 2.348 129 Q HA -0.241 4.099 4.340 -0.000 0.000 0.221 129 Q C -0.632 175.375 176.000 0.012 0.000 0.735 129 Q CA 1.373 57.170 55.803 -0.011 0.000 1.351 129 Q CB -1.607 27.126 28.738 -0.007 0.000 1.640 129 Q HN 0.613 nan 8.270 nan 0.000 0.667 130 E N 1.089 121.312 120.200 0.038 0.000 2.156 130 E HA 0.245 4.595 4.350 -0.000 0.000 0.279 130 E C -0.785 175.849 176.600 0.057 0.000 0.965 130 E CA -0.379 56.065 56.400 0.074 0.000 0.789 130 E CB 0.882 30.677 29.700 0.158 0.000 1.098 130 E HN -0.026 nan 8.360 nan 0.000 0.397 131 D N 4.219 124.619 120.400 0.000 0.000 2.256 131 D HA 0.340 4.980 4.640 -0.000 0.000 0.250 131 D C -0.140 176.102 176.300 -0.097 0.000 1.093 131 D CA -0.227 53.746 54.000 -0.044 0.000 0.882 131 D CB 0.679 41.448 40.800 -0.051 0.000 1.185 131 D HN 0.509 nan 8.370 nan 0.000 0.437 132 I N -1.030 119.446 120.570 -0.157 0.000 3.457 132 I HA 0.588 4.758 4.170 -0.000 0.000 0.307 132 I C -0.758 175.370 176.117 0.018 0.000 1.138 132 I CA -1.000 60.197 61.300 -0.173 0.000 0.974 132 I CB 2.051 39.694 38.000 -0.595 0.000 1.324 132 I HN 0.190 nan 8.210 nan 0.000 0.485 133 E N 1.734 122.019 120.200 0.141 0.000 2.182 133 E HA 0.486 4.836 4.350 -0.000 0.000 0.258 133 E C -1.698 174.897 176.600 -0.008 0.000 0.879 133 E CA -0.734 55.768 56.400 0.170 0.000 0.754 133 E CB 1.570 31.532 29.700 0.436 0.000 1.162 133 E HN 0.517 nan 8.360 nan 0.000 0.419 134 I N 4.841 125.401 120.570 -0.018 0.000 2.428 134 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 134 I C -0.142 175.967 176.117 -0.013 0.000 1.019 134 I CA -0.447 60.838 61.300 -0.025 0.000 1.351 134 I CB 0.987 38.981 38.000 -0.010 0.000 1.412 134 I HN 0.506 nan 8.210 nan 0.000 0.513 135 I N 6.098 126.658 120.570 -0.018 0.000 2.390 135 I HA 0.260 4.430 4.170 -0.000 0.000 0.283 135 I C 0.029 176.137 176.117 -0.015 0.000 1.016 135 I CA -0.845 60.446 61.300 -0.014 0.000 1.151 135 I CB 0.819 38.808 38.000 -0.017 0.000 1.293 135 I HN 0.512 nan 8.210 nan 0.000 0.458 136 K N 6.782 127.172 120.400 -0.016 0.000 2.412 136 K HA 0.431 4.751 4.320 -0.000 0.000 0.284 136 K C -0.691 175.893 176.600 -0.027 0.000 1.046 136 K CA -0.013 56.259 56.287 -0.025 0.000 0.999 136 K CB 0.917 33.400 32.500 -0.030 0.000 0.941 136 K HN 0.453 nan 8.250 nan 0.000 0.474 137 L N 3.067 124.271 121.223 -0.032 0.000 2.381 137 L HA 0.186 4.526 4.340 -0.000 0.000 0.274 137 L C 1.029 177.873 176.870 -0.044 0.000 0.988 137 L CA -0.431 54.392 54.840 -0.028 0.000 0.824 137 L CB 1.838 43.888 42.059 -0.016 0.000 1.263 137 L HN 0.707 nan 8.230 nan 0.000 0.410 138 E N 1.738 121.913 120.200 -0.041 0.000 2.208 138 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 138 E C 1.013 177.589 176.600 -0.040 0.000 0.988 138 E CA 0.973 57.341 56.400 -0.053 0.000 0.828 138 E CB 0.491 30.167 29.700 -0.041 0.000 0.763 138 E HN 0.879 nan 8.360 nan 0.000 0.478 139 G N 0.254 109.042 108.800 -0.020 0.000 3.387 139 G HA2 0.029 3.989 3.960 -0.000 0.000 0.194 139 G HA3 0.029 3.989 3.960 -0.000 0.000 0.194 139 G C -0.179 174.726 174.900 0.008 0.000 1.417 139 G CA -0.446 44.651 45.100 -0.005 0.000 0.777 139 G HN 0.023 nan 8.290 nan 0.000 0.721 140 S N 1.521 117.227 115.700 0.010 0.000 3.638 140 S HA 0.069 4.539 4.470 -0.000 0.000 0.225 140 S C 1.593 176.199 174.600 0.009 0.000 1.069 140 S CA -0.271 57.937 58.200 0.013 0.000 1.170 140 S CB -0.006 63.200 63.200 0.010 0.000 1.603 140 S HN 0.387 nan 8.310 nan 0.000 0.518 141 V N 1.580 121.504 119.914 0.016 0.000 3.099 141 V HA -0.225 3.895 4.120 -0.000 0.000 0.269 141 V C 1.961 178.050 176.094 -0.008 0.000 1.150 141 V CA 1.570 63.876 62.300 0.009 0.000 1.165 141 V CB -0.988 30.854 31.823 0.031 0.000 0.756 141 V HN 0.559 nan 8.190 nan 0.000 0.527 142 E N 0.629 120.824 120.200 -0.009 0.000 2.077 142 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 142 E C 1.869 178.452 176.600 -0.029 0.000 0.989 142 E CA 0.886 57.268 56.400 -0.029 0.000 0.800 142 E CB -0.461 29.228 29.700 -0.018 0.000 0.746 142 E HN 0.438 nan 8.360 nan 0.000 0.452 143 L N 0.891 122.110 121.223 -0.007 0.000 2.447 143 L HA -0.067 4.273 4.340 -0.000 0.000 0.225 143 L C 2.137 179.009 176.870 0.004 0.000 1.148 143 L CA 1.557 56.401 54.840 0.006 0.000 0.808 143 L CB -1.304 40.762 42.059 0.011 0.000 0.928 143 L HN 0.210 nan 8.230 nan 0.000 0.448 144 G N 1.017 109.809 108.800 -0.013 0.000 2.553 144 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 144 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 144 G C -0.515 174.382 174.900 -0.004 0.000 1.195 144 G CA 1.151 46.243 45.100 -0.014 0.000 0.779 144 G HN 0.396 nan 8.290 nan 0.000 0.577 145 P HA 0.123 nan 4.420 nan 0.000 0.235 145 P C 1.882 179.252 177.300 0.117 0.000 1.177 145 P CA 0.283 63.388 63.100 0.008 0.000 0.785 145 P CB 0.309 31.908 31.700 -0.167 0.000 0.885 146 V N 1.272 121.233 119.914 0.080 0.000 2.307 146 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 146 V C 2.553 178.711 176.094 0.107 0.000 1.045 146 V CA 2.245 64.624 62.300 0.132 0.000 1.024 146 V CB -1.002 30.869 31.823 0.080 0.000 0.651 146 V HN 0.043 nan 8.190 nan 0.000 0.449 147 V N -1.429 118.527 119.914 0.070 0.000 3.577 147 V HA 0.549 4.669 4.120 -0.000 0.000 0.294 147 V C 1.481 177.610 176.094 0.058 0.000 1.317 147 V CA 0.682 63.014 62.300 0.055 0.000 1.169 147 V CB -0.645 31.199 31.823 0.036 0.000 1.011 147 V HN 0.704 nan 8.190 nan 0.000 0.426 148 G N 0.786 109.634 108.800 0.081 0.000 2.189 148 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.267 148 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.267 148 G C 0.588 175.522 174.900 0.056 0.000 0.975 148 G CA 0.719 45.869 45.100 0.084 0.000 0.644 148 G HN 0.803 nan 8.290 nan 0.000 0.537 149 L N 0.167 121.413 121.223 0.038 0.000 2.129 149 L HA 0.497 4.837 4.340 -0.000 0.000 0.212 149 L C 1.447 178.321 176.870 0.006 0.000 1.087 149 L CA 3.075 57.926 54.840 0.018 0.000 0.757 149 L CB -0.270 41.795 42.059 0.011 0.000 0.896 149 L HN 1.421 nan 8.230 nan 0.000 0.434 150 A N -2.501 120.325 122.820 0.011 0.000 2.588 150 A HA 0.510 4.830 4.320 -0.000 0.000 0.290 150 A C -0.172 177.425 177.584 0.022 0.000 1.136 150 A CA -0.154 51.877 52.037 -0.009 0.000 0.681 150 A CB 0.290 19.271 19.000 -0.032 0.000 1.282 150 A HN 0.106 nan 8.150 nan 0.000 0.421 151 D N 0.274 120.682 120.400 0.014 0.000 2.297 151 D HA 0.360 5.000 4.640 -0.000 0.000 0.233 151 D C 1.131 177.427 176.300 -0.007 0.000 1.056 151 D CA 1.583 55.651 54.000 0.113 0.000 0.938 151 D CB -0.386 40.512 40.800 0.163 0.000 1.048 151 D HN 0.762 nan 8.370 nan 0.000 0.442 152 A N 0.299 123.048 122.820 -0.118 0.000 2.261 152 A HA 0.704 5.024 4.320 -0.000 0.000 0.323 152 A C -0.056 177.430 177.584 -0.164 0.000 1.107 152 A CA -0.617 51.213 52.037 -0.344 0.000 0.883 152 A CB 0.900 19.495 19.000 -0.675 0.000 1.251 152 A HN 0.357 nan 8.150 nan 0.000 0.502 153 I N -2.833 117.642 120.570 -0.159 0.000 2.934 153 I HA 0.760 4.930 4.170 -0.000 0.000 0.306 153 I C -1.462 174.635 176.117 -0.034 0.000 1.110 153 I CA -1.075 60.184 61.300 -0.067 0.000 1.019 153 I CB 2.277 40.236 38.000 -0.069 0.000 1.227 153 I HN 0.202 nan 8.210 nan 0.000 0.434 154 V N 3.557 123.477 119.914 0.011 0.000 2.289 154 V HA 0.447 4.567 4.120 -0.000 0.000 0.272 154 V C -0.818 175.290 176.094 0.022 0.000 1.026 154 V CA -0.004 62.286 62.300 -0.016 0.000 0.807 154 V CB 0.562 32.380 31.823 -0.007 0.000 1.044 154 V HN 0.783 nan 8.190 nan 0.000 0.443 155 D N 2.420 122.848 120.400 0.047 0.000 2.727 155 D HA 0.559 5.199 4.640 -0.000 0.000 0.264 155 D C -0.350 176.053 176.300 0.173 0.000 1.101 155 D CA -0.629 53.464 54.000 0.155 0.000 1.122 155 D CB 2.136 43.009 40.800 0.122 0.000 1.390 155 D HN 0.448 nan 8.370 nan 0.000 0.606 156 I N -0.297 120.377 120.570 0.174 0.000 2.304 156 I HA 0.492 4.662 4.170 -0.000 0.000 0.291 156 I C -0.614 175.525 176.117 0.036 0.000 1.018 156 I CA -0.701 60.646 61.300 0.079 0.000 1.260 156 I CB 1.105 39.099 38.000 -0.010 0.000 1.390 156 I HN -0.130 nan 8.210 nan 0.000 0.475 157 V N 6.203 126.124 119.914 0.011 0.000 2.435 157 V HA 0.373 4.493 4.120 -0.000 0.000 0.290 157 V C 0.418 176.500 176.094 -0.020 0.000 1.030 157 V CA -0.194 62.103 62.300 -0.004 0.000 0.881 157 V CB 1.495 33.312 31.823 -0.011 0.000 0.983 157 V HN 0.967 nan 8.190 nan 0.000 0.445 158 E N 2.502 122.693 120.200 -0.015 0.000 2.933 158 E HA -0.006 4.344 4.350 -0.000 0.000 0.246 158 E C 1.786 178.378 176.600 -0.014 0.000 1.066 158 E CA 0.783 57.171 56.400 -0.020 0.000 0.984 158 E CB 0.553 30.242 29.700 -0.018 0.000 2.860 158 E HN 0.772 nan 8.360 nan 0.000 0.586 159 T N -1.830 112.718 114.554 -0.009 0.000 3.051 159 T HA 0.109 4.459 4.350 -0.000 0.000 0.269 159 T C 1.439 176.136 174.700 -0.004 0.000 1.127 159 T CA 1.269 63.366 62.100 -0.006 0.000 1.107 159 T CB -0.140 68.726 68.868 -0.003 0.000 0.898 159 T HN 0.637 nan 8.240 nan 0.000 0.517 160 G N 1.400 110.197 108.800 -0.005 0.000 2.184 160 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.264 160 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.264 160 G C 0.952 175.852 174.900 -0.000 0.000 0.975 160 G CA 0.439 45.536 45.100 -0.004 0.000 0.642 160 G HN 0.529 nan 8.290 nan 0.000 0.536 161 N N 0.915 119.615 118.700 0.001 0.000 2.022 161 N HA -0.124 4.616 4.740 -0.000 0.000 0.194 161 N C 2.618 178.131 175.510 0.005 0.000 1.057 161 N CA 2.620 55.673 53.050 0.005 0.000 0.849 161 N CB -1.167 37.323 38.487 0.005 0.000 1.044 161 N HN 0.700 nan 8.380 nan 0.000 0.424 162 T N 0.672 115.229 114.554 0.005 0.000 2.795 162 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 162 T C 2.099 176.799 174.700 -0.001 0.000 1.056 162 T CA 1.019 63.122 62.100 0.005 0.000 1.141 162 T CB -0.556 68.316 68.868 0.007 0.000 0.840 162 T HN 0.122 nan 8.240 nan 0.000 0.493 163 L N 1.299 122.519 121.223 -0.006 0.000 2.034 163 L HA -0.060 4.280 4.340 -0.000 0.000 0.203 163 L C 3.263 180.131 176.870 -0.003 0.000 1.074 163 L CA 1.584 56.414 54.840 -0.017 0.000 0.748 163 L CB -0.738 41.307 42.059 -0.023 0.000 0.905 163 L HN 0.492 nan 8.230 nan 0.000 0.439 164 S N 0.533 116.238 115.700 0.008 0.000 2.359 164 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 164 S C 2.054 176.672 174.600 0.030 0.000 1.035 164 S CA 0.922 59.136 58.200 0.023 0.000 1.018 164 S CB -0.673 62.540 63.200 0.020 0.000 0.876 164 S HN 0.335 nan 8.310 nan 0.000 0.448 165 A N 1.818 124.652 122.820 0.023 0.000 2.272 165 A HA 0.003 4.322 4.320 -0.000 0.000 0.213 165 A C 1.509 179.113 177.584 0.035 0.000 1.183 165 A CA 1.207 53.259 52.037 0.026 0.000 0.719 165 A CB -0.477 18.534 19.000 0.019 0.000 0.771 165 A HN 0.643 nan 8.150 nan 0.000 0.484 166 N N -1.613 117.110 118.700 0.039 0.000 2.184 166 N HA 0.186 4.926 4.740 -0.000 0.000 0.234 166 N C 0.750 176.325 175.510 0.109 0.000 1.282 166 N CA 0.682 53.766 53.050 0.057 0.000 0.877 166 N CB 0.778 39.279 38.487 0.025 0.000 1.184 166 N HN 0.512 nan 8.380 nan 0.000 0.510 167 G N 1.484 110.350 108.800 0.110 0.000 2.221 167 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.265 167 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.265 167 G C -0.273 174.739 174.900 0.187 0.000 1.041 167 G CA 0.258 45.469 45.100 0.185 0.000 0.807 167 G HN 0.251 nan 8.290 nan 0.000 0.502 168 L N -0.325 120.917 121.223 0.032 0.000 2.342 168 L HA 0.811 5.151 4.340 -0.000 0.000 0.271 168 L C 0.260 177.114 176.870 -0.026 0.000 1.008 168 L CA -0.999 53.796 54.840 -0.076 0.000 0.818 168 L CB 1.924 43.879 42.059 -0.173 0.000 1.296 168 L HN 0.529 nan 8.230 nan 0.000 0.427 169 E N 1.067 121.246 120.200 -0.035 0.000 2.356 169 E HA 0.452 4.802 4.350 -0.000 0.000 0.275 169 E C -1.368 175.211 176.600 -0.035 0.000 0.904 169 E CA -0.994 55.399 56.400 -0.011 0.000 0.757 169 E CB 2.136 31.854 29.700 0.030 0.000 1.232 169 E HN 0.170 nan 8.360 nan 0.000 0.442 170 V N 3.632 123.529 119.914 -0.028 0.000 2.509 170 V HA -0.074 4.046 4.120 -0.000 0.000 0.297 170 V C 1.109 177.191 176.094 -0.020 0.000 1.014 170 V CA 0.137 62.413 62.300 -0.039 0.000 1.127 170 V CB -0.007 31.797 31.823 -0.031 0.000 0.925 170 V HN 0.741 nan 8.190 nan 0.000 0.480 171 I N 2.650 123.198 120.570 -0.036 0.000 3.030 171 I HA 0.240 4.410 4.170 -0.000 0.000 0.270 171 I C 0.944 177.078 176.117 0.029 0.000 1.211 171 I CA 0.948 62.266 61.300 0.029 0.000 1.479 171 I CB -0.476 37.550 38.000 0.044 0.000 1.105 171 I HN 0.828 nan 8.210 nan 0.000 0.447 172 E N 0.484 120.661 120.200 -0.038 0.000 2.419 172 E HA 0.132 4.482 4.350 -0.000 0.000 0.285 172 E C -1.145 175.368 176.600 -0.145 0.000 1.079 172 E CA -0.576 55.782 56.400 -0.070 0.000 0.864 172 E CB 1.971 31.635 29.700 -0.060 0.000 1.216 172 E HN -0.062 nan 8.360 nan 0.000 0.428 173 K N 4.720 125.046 120.400 -0.123 0.000 2.211 173 K HA 0.286 4.606 4.320 -0.000 0.000 0.275 173 K C 0.727 177.216 176.600 -0.185 0.000 1.024 173 K CA -0.484 55.729 56.287 -0.124 0.000 0.887 173 K CB 0.610 33.072 32.500 -0.065 0.000 1.084 173 K HN 0.401 nan 8.250 nan 0.000 0.463 174 I N 1.389 121.835 120.570 -0.206 0.000 2.494 174 I HA -0.051 4.119 4.170 -0.000 0.000 0.250 174 I C 0.920 177.004 176.117 -0.055 0.000 1.112 174 I CA 0.772 61.931 61.300 -0.235 0.000 1.438 174 I CB -1.022 36.805 38.000 -0.289 0.000 1.111 174 I HN 0.749 nan 8.210 nan 0.000 0.431 175 S N -0.816 114.895 115.700 0.020 0.000 2.656 175 S HA 0.290 4.760 4.470 -0.000 0.000 0.265 175 S C -1.585 173.001 174.600 -0.025 0.000 1.110 175 S CA -1.029 57.184 58.200 0.020 0.000 0.821 175 S CB 1.880 65.122 63.200 0.069 0.000 1.099 175 S HN 0.070 nan 8.310 nan 0.000 0.471 176 D N 0.784 121.157 120.400 -0.045 0.000 2.175 176 D HA 0.554 5.194 4.640 -0.000 0.000 0.248 176 D C -0.533 175.694 176.300 -0.123 0.000 1.047 176 D CA -0.170 53.792 54.000 -0.063 0.000 0.883 176 D CB 1.196 41.996 40.800 -0.000 0.000 1.180 176 D HN 0.440 nan 8.370 nan 0.000 0.438 177 I N 0.973 121.446 120.570 -0.161 0.000 2.433 177 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 177 I C 0.178 176.268 176.117 -0.046 0.000 1.001 177 I CA -0.544 60.632 61.300 -0.207 0.000 1.119 177 I CB 1.195 38.942 38.000 -0.422 0.000 1.289 177 I HN 0.205 nan 8.210 nan 0.000 0.438 178 S N 3.436 119.169 115.700 0.056 0.000 2.543 178 S HA 0.451 4.921 4.470 -0.000 0.000 0.274 178 S C -0.687 174.030 174.600 0.196 0.000 1.149 178 S CA -0.409 57.882 58.200 0.152 0.000 0.866 178 S CB 1.335 64.711 63.200 0.292 0.000 1.111 178 S HN 0.613 nan 8.310 nan 0.000 0.457 179 T N 5.161 119.787 114.554 0.119 0.000 2.905 179 T HA 0.247 4.597 4.350 -0.000 0.000 0.299 179 T C -0.016 174.828 174.700 0.239 0.000 1.024 179 T CA 0.351 62.535 62.100 0.141 0.000 1.151 179 T CB -0.131 68.799 68.868 0.103 0.000 0.987 179 T HN 0.493 nan 8.240 nan 0.000 0.535 180 R N 2.339 122.968 120.500 0.215 0.000 2.795 180 R HA 0.510 4.850 4.340 -0.000 0.000 0.275 180 R C -0.642 175.725 176.300 0.111 0.000 0.981 180 R CA -0.940 55.290 56.100 0.217 0.000 0.917 180 R CB 2.268 32.642 30.300 0.123 0.000 1.202 180 R HN 0.561 nan 8.270 nan 0.000 0.469 181 M N 4.438 124.067 119.600 0.049 0.000 2.066 181 M HA 0.391 4.871 4.480 -0.000 0.000 0.340 181 M C -0.625 175.556 176.300 -0.199 0.000 1.053 181 M CA -0.596 54.550 55.300 -0.257 0.000 0.983 181 M CB 0.515 33.011 32.600 -0.173 0.000 1.520 181 M HN 0.646 nan 8.290 nan 0.000 0.428 182 I N 2.810 123.215 120.570 -0.275 0.000 2.676 182 I HA 0.837 5.007 4.170 -0.000 0.000 0.309 182 I C -1.270 174.787 176.117 -0.100 0.000 0.990 182 I CA -0.917 60.294 61.300 -0.149 0.000 1.168 182 I CB 1.822 39.608 38.000 -0.357 0.000 1.343 182 I HN 0.432 nan 8.210 nan 0.000 0.482 183 V N 3.026 122.971 119.914 0.051 0.000 2.925 183 V HA 0.309 4.429 4.120 -0.000 0.000 0.311 183 V C -0.251 175.902 176.094 0.098 0.000 1.104 183 V CA -0.801 61.548 62.300 0.081 0.000 0.954 183 V CB 1.938 33.853 31.823 0.154 0.000 1.022 183 V HN 0.867 nan 8.190 nan 0.000 0.427 184 N N 2.807 121.571 118.700 0.108 0.000 2.452 184 N HA 0.108 4.848 4.740 -0.000 0.000 0.266 184 N C 1.022 176.560 175.510 0.047 0.000 1.175 184 N CA 0.075 53.183 53.050 0.097 0.000 0.945 184 N CB 0.993 39.549 38.487 0.115 0.000 1.063 184 N HN 0.630 nan 8.380 nan 0.000 0.472 185 K N 1.630 121.936 120.400 -0.158 0.000 2.127 185 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 185 K C 1.683 178.333 176.600 0.082 0.000 1.047 185 K CA 1.317 57.419 56.287 -0.308 0.000 0.927 185 K CB -0.018 32.216 32.500 -0.443 0.000 0.716 185 K HN 0.443 nan 8.250 nan 0.000 0.450 186 S N 0.243 116.015 115.700 0.119 0.000 2.345 186 S HA -0.094 4.376 4.470 -0.000 0.000 0.219 186 S C 2.004 176.778 174.600 0.288 0.000 1.031 186 S CA 1.344 59.678 58.200 0.223 0.000 0.984 186 S CB -0.111 63.212 63.200 0.205 0.000 0.874 186 S HN 0.215 nan 8.310 nan 0.000 0.451 187 S N 0.819 116.660 115.700 0.235 0.000 2.374 187 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 187 S C 1.438 176.181 174.600 0.239 0.000 1.037 187 S CA 1.533 59.869 58.200 0.227 0.000 1.024 187 S CB -0.583 62.722 63.200 0.174 0.000 0.861 187 S HN 0.654 nan 8.310 nan 0.000 0.456 188 F N 2.148 122.181 119.950 0.138 0.000 2.365 188 F HA -0.006 4.521 4.527 -0.000 0.000 0.300 188 F C 1.879 177.716 175.800 0.062 0.000 1.090 188 F CA 0.964 59.050 58.000 0.144 0.000 1.408 188 F CB -0.012 39.170 39.000 0.302 0.000 1.060 188 F HN 0.033 nan 8.300 nan 0.000 0.534 189 K N -1.098 119.336 120.400 0.057 0.000 2.314 189 K HA 0.021 4.341 4.320 -0.000 0.000 0.198 189 K C 0.907 177.146 176.600 -0.602 0.000 1.045 189 K CA 0.750 56.873 56.287 -0.273 0.000 0.988 189 K CB -0.113 32.206 32.500 -0.301 0.000 0.783 189 K HN 0.310 nan 8.250 nan 0.000 0.484 190 F N 0.626 120.574 119.950 -0.004 0.000 2.706 190 F HA 0.216 4.743 4.527 -0.000 0.000 0.313 190 F C 0.633 176.413 175.800 -0.033 0.000 1.096 190 F CA -0.042 57.949 58.000 -0.015 0.000 1.219 190 F CB 0.720 39.725 39.000 0.009 0.000 1.051 190 F HN -0.230 nan 8.300 nan 0.000 0.568 191 K N -0.290 120.130 120.400 0.034 0.000 2.788 191 K HA 0.096 4.416 4.320 -0.000 0.000 0.190 191 K C 1.172 177.711 176.600 -0.101 0.000 1.143 191 K CA -0.081 56.211 56.287 0.008 0.000 1.099 191 K CB 0.618 33.158 32.500 0.066 0.000 0.767 191 K HN -0.063 nan 8.250 nan 0.000 0.466 192 K N 2.152 122.390 120.400 -0.270 0.000 2.127 192 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 192 K C 0.849 177.307 176.600 -0.236 0.000 1.047 192 K CA 2.611 58.602 56.287 -0.493 0.000 0.927 192 K CB 0.008 32.135 32.500 -0.621 0.000 0.716 192 K HN 0.353 nan 8.250 nan 0.000 0.450 193 D N 0.881 121.201 120.400 -0.132 0.000 2.251 193 D HA -0.248 4.392 4.640 -0.000 0.000 0.215 193 D C 1.462 177.755 176.300 -0.012 0.000 1.047 193 D CA 1.418 55.384 54.000 -0.056 0.000 0.920 193 D CB -0.411 40.372 40.800 -0.028 0.000 1.186 193 D HN -0.023 nan 8.370 nan 0.000 0.482 194 K N -0.008 120.401 120.400 0.016 0.000 2.173 194 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 194 K C 2.224 178.873 176.600 0.081 0.000 1.046 194 K CA 0.718 57.041 56.287 0.060 0.000 0.929 194 K CB -0.504 32.036 32.500 0.067 0.000 0.720 194 K HN 0.427 nan 8.250 nan 0.000 0.453 195 I N 1.115 121.720 120.570 0.058 0.000 2.133 195 I HA -0.228 3.942 4.170 -0.000 0.000 0.238 195 I C 2.338 178.539 176.117 0.139 0.000 1.074 195 I CA 0.956 62.325 61.300 0.114 0.000 1.342 195 I CB -0.820 37.271 38.000 0.152 0.000 1.053 195 I HN -0.003 nan 8.210 nan 0.000 0.404 196 I N 0.942 121.569 120.570 0.094 0.000 2.208 196 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 196 I C 2.553 178.732 176.117 0.104 0.000 1.097 196 I CA 1.354 62.723 61.300 0.116 0.000 1.363 196 I CB -1.211 36.822 38.000 0.056 0.000 1.051 196 I HN 0.355 nan 8.210 nan 0.000 0.413 197 E N 0.814 121.067 120.200 0.088 0.000 2.033 197 E HA -0.295 4.055 4.350 -0.000 0.000 0.199 197 E C 2.391 179.083 176.600 0.154 0.000 1.011 197 E CA 1.855 58.314 56.400 0.099 0.000 0.815 197 E CB -0.226 29.526 29.700 0.087 0.000 0.755 197 E HN 0.346 nan 8.360 nan 0.000 0.451 198 M N 0.012 119.731 119.600 0.197 0.000 2.202 198 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 198 M C 1.892 178.312 176.300 0.201 0.000 1.063 198 M CA 1.221 56.677 55.300 0.261 0.000 1.097 198 M CB 0.104 32.811 32.600 0.179 0.000 1.382 198 M HN 0.110 nan 8.290 nan 0.000 0.413 199 V N 0.925 120.937 119.914 0.162 0.000 2.261 199 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 199 V C 2.347 178.517 176.094 0.127 0.000 1.047 199 V CA 1.970 64.356 62.300 0.143 0.000 1.015 199 V CB -0.968 30.938 31.823 0.138 0.000 0.642 199 V HN 0.479 nan 8.190 nan 0.000 0.446 200 E N 0.612 120.881 120.200 0.114 0.000 2.021 200 E HA -0.259 4.091 4.350 -0.000 0.000 0.200 200 E C 2.316 178.975 176.600 0.098 0.000 1.015 200 E CA 1.588 58.042 56.400 0.089 0.000 0.824 200 E CB -0.534 29.209 29.700 0.072 0.000 0.762 200 E HN 0.565 nan 8.360 nan 0.000 0.454 201 R N 0.417 120.991 120.500 0.124 0.000 2.119 201 R HA -0.132 4.208 4.340 -0.000 0.000 0.246 201 R C 2.650 179.042 176.300 0.153 0.000 1.146 201 R CA 1.306 57.489 56.100 0.139 0.000 0.962 201 R CB -0.516 29.905 30.300 0.201 0.000 0.863 201 R HN 0.191 nan 8.270 nan 0.000 0.442 202 L N 0.058 121.384 121.223 0.171 0.000 2.240 202 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 202 L C 2.465 179.391 176.870 0.093 0.000 1.106 202 L CA 0.856 55.777 54.840 0.134 0.000 0.793 202 L CB -0.319 41.826 42.059 0.143 0.000 0.927 202 L HN 0.284 nan 8.230 nan 0.000 0.446 203 E N 0.447 120.701 120.200 0.090 0.000 2.051 203 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 203 E C 1.443 178.070 176.600 0.046 0.000 0.991 203 E CA 1.488 57.927 56.400 0.066 0.000 0.799 203 E CB 0.182 29.921 29.700 0.065 0.000 0.748 203 E HN 0.453 nan 8.360 nan 0.000 0.449 204 D N 0.013 120.442 120.400 0.048 0.000 2.269 204 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 204 D C 1.613 177.930 176.300 0.028 0.000 0.963 204 D CA 0.832 54.851 54.000 0.033 0.000 0.864 204 D CB -0.138 40.680 40.800 0.031 0.000 0.936 204 D HN 0.206 nan 8.370 nan 0.000 0.505 205 A N 0.434 123.277 122.820 0.039 0.000 2.178 205 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 205 A C 1.309 178.901 177.584 0.013 0.000 1.157 205 A CA 0.934 52.990 52.037 0.031 0.000 0.689 205 A CB -0.119 18.909 19.000 0.047 0.000 0.787 205 A HN 0.227 nan 8.150 nan 0.000 0.465 206 Q N 0.000 119.805 119.800 0.009 0.000 2.315 206 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 206 Q CA 0.000 55.798 55.803 -0.007 0.000 1.022 206 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 206 Q HN 0.000 nan 8.270 nan 0.000 0.481