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 3lk4_1_G DATA FIRST_RESID 8 DATA SEQUENCE VSDEEKVRIA AKFITHAPPG EFNEVFNDVR LLLNNDNLLR EGAAHAFAQY DATA SEQUENCE NMDQFTPVKI EGYDDQVLIT EHGDLGNGRF LDPRNKISFK FDHLRKEASD DATA SEQUENCE PQPEDTESAL KQWRDACDSA LRAYVKDHYP NGFCTVYGKS IDGQQTIIAC DATA SEQUENCE IESHQFQPKN FWNGRWRSEW KFTITPPTAQ VAAVLKIQVH YYEDGNVQLV DATA SEQUENCE SHKDIQDSVQ VSSDVQTAKE FIKIIENAEN EYQTAISENY QTMSDTTFKA DATA SEQUENCE LRRQLPVTRT KIDWNKILS 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.081 176.094 -0.022 0.000 1.182 8 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 8 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 9 S N 1.316 117.001 115.700 -0.025 0.000 2.632 9 S HA 0.357 4.827 4.470 -0.000 0.000 0.267 9 S C 0.629 175.212 174.600 -0.028 0.000 1.276 9 S CA -0.117 58.069 58.200 -0.024 0.000 0.998 9 S CB 1.344 64.531 63.200 -0.023 0.000 0.953 9 S HN 0.706 nan 8.310 nan 0.000 0.547 10 D N 0.871 121.256 120.400 -0.024 0.000 2.144 10 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 10 D C 1.819 178.101 176.300 -0.031 0.000 0.984 10 D CA 1.509 55.493 54.000 -0.026 0.000 0.834 10 D CB -0.227 40.561 40.800 -0.019 0.000 0.955 10 D HN 0.781 nan 8.370 nan 0.000 0.465 11 E N 0.042 120.225 120.200 -0.028 0.000 2.072 11 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 11 E C 1.855 178.429 176.600 -0.042 0.000 0.985 11 E CA 0.869 57.251 56.400 -0.031 0.000 0.801 11 E CB 0.066 29.750 29.700 -0.027 0.000 0.750 11 E HN 0.155 nan 8.360 nan 0.000 0.452 12 E N 1.462 121.635 120.200 -0.045 0.000 2.107 12 E HA -0.141 4.208 4.350 -0.000 0.000 0.191 12 E C 1.627 178.179 176.600 -0.079 0.000 0.982 12 E CA 1.245 57.609 56.400 -0.059 0.000 0.809 12 E CB 0.111 29.781 29.700 -0.050 0.000 0.756 12 E HN 0.060 nan 8.360 nan 0.000 0.459 13 K N -0.227 120.131 120.400 -0.069 0.000 2.026 13 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 13 K C 2.151 178.691 176.600 -0.100 0.000 1.048 13 K CA 1.376 57.614 56.287 -0.082 0.000 0.929 13 K CB -0.393 32.074 32.500 -0.056 0.000 0.713 13 K HN 0.086 nan 8.250 nan 0.000 0.439 14 V N 1.768 121.637 119.914 -0.075 0.000 2.667 14 V HA -0.184 3.936 4.120 -0.000 0.000 0.252 14 V C 2.401 178.443 176.094 -0.086 0.000 1.065 14 V CA 1.335 63.590 62.300 -0.074 0.000 1.083 14 V CB -0.369 31.428 31.823 -0.042 0.000 0.692 14 V HN 0.270 nan 8.190 nan 0.000 0.468 15 R N -0.169 120.281 120.500 -0.084 0.000 2.081 15 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 15 R C 2.196 178.398 176.300 -0.163 0.000 1.131 15 R CA 2.219 58.267 56.100 -0.086 0.000 0.960 15 R CB -0.363 29.891 30.300 -0.077 0.000 0.856 15 R HN 0.537 nan 8.270 nan 0.000 0.436 16 I N 0.807 121.236 120.570 -0.234 0.000 2.226 16 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 16 I C 2.595 178.381 176.117 -0.552 0.000 1.100 16 I CA 1.233 62.265 61.300 -0.446 0.000 1.374 16 I CB -0.358 37.365 38.000 -0.462 0.000 1.057 16 I HN 0.298 nan 8.210 nan 0.000 0.413 17 A N 0.758 123.391 122.820 -0.312 0.000 1.902 17 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 17 A C 2.545 180.038 177.584 -0.151 0.000 1.181 17 A CA 1.940 53.865 52.037 -0.186 0.000 0.623 17 A CB -0.860 18.068 19.000 -0.120 0.000 0.818 17 A HN 0.432 nan 8.150 nan 0.000 0.443 18 A N -0.175 122.545 122.820 -0.166 0.000 1.877 18 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 18 A C 2.138 179.627 177.584 -0.158 0.000 1.186 18 A CA 2.075 54.005 52.037 -0.178 0.000 0.620 18 A CB -0.524 18.403 19.000 -0.122 0.000 0.822 18 A HN 0.575 nan 8.150 nan 0.000 0.443 19 K N -1.429 118.864 120.400 -0.178 0.000 2.020 19 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 19 K C 1.739 178.256 176.600 -0.138 0.000 1.050 19 K CA 1.919 58.070 56.287 -0.227 0.000 0.929 19 K CB -0.373 32.011 32.500 -0.193 0.000 0.714 19 K HN 0.314 nan 8.250 nan 0.000 0.443 20 F N 1.444 121.333 119.950 -0.101 0.000 2.069 20 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 20 F C 2.266 178.011 175.800 -0.092 0.000 1.113 20 F CA 0.914 58.883 58.000 -0.052 0.000 1.214 20 F CB -0.856 38.104 39.000 -0.066 0.000 0.978 20 F HN 0.027 nan 8.300 nan 0.000 0.474 21 I N -0.041 120.572 120.570 0.071 0.000 2.264 21 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 21 I C 2.334 178.460 176.117 0.016 0.000 1.111 21 I CA 1.990 63.259 61.300 -0.051 0.000 1.382 21 I CB -0.767 37.200 38.000 -0.055 0.000 1.060 21 I HN 0.232 nan 8.210 nan 0.000 0.418 22 T N -3.448 111.110 114.554 0.006 0.000 3.085 22 T HA -0.118 4.232 4.350 -0.000 0.000 0.263 22 T C 1.151 175.967 174.700 0.194 0.000 1.127 22 T CA 0.930 63.099 62.100 0.114 0.000 1.103 22 T CB -0.574 68.253 68.868 -0.069 0.000 0.921 22 T HN 0.497 nan 8.240 nan 0.000 0.510 23 H N 0.613 119.808 119.070 0.208 0.000 2.505 23 H HA 0.650 5.206 4.556 -0.000 0.000 0.286 23 H C 0.938 176.344 175.328 0.130 0.000 1.072 23 H CA -0.679 55.471 56.048 0.170 0.000 1.141 23 H CB 0.252 30.095 29.762 0.134 0.000 1.550 23 H HN 0.467 nan 8.280 nan 0.000 0.547 24 A N 2.906 125.870 122.820 0.240 0.000 2.520 24 A HA 0.133 4.453 4.320 -0.000 0.000 0.245 24 A C -1.897 175.841 177.584 0.257 0.000 1.072 24 A CA -1.061 51.047 52.037 0.118 0.000 0.761 24 A CB 0.103 19.054 19.000 -0.081 0.000 1.004 24 A HN 0.173 nan 8.150 nan 0.000 0.499 25 P HA 0.247 nan 4.420 nan 0.000 0.273 25 P C -2.761 174.664 177.300 0.209 0.000 1.250 25 P CA -1.483 61.689 63.100 0.120 0.000 0.793 25 P CB -0.568 31.109 31.700 -0.039 0.000 1.011 26 P HA 0.086 nan 4.420 nan 0.000 0.268 26 P C 1.028 178.246 177.300 -0.138 0.000 1.204 26 P CA 1.135 64.371 63.100 0.226 0.000 0.768 26 P CB -0.177 31.769 31.700 0.410 0.000 0.842 27 G N 2.593 111.025 108.800 -0.612 0.000 2.179 27 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 27 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 27 G C 0.436 175.069 174.900 -0.444 0.000 0.977 27 G CA 0.066 44.364 45.100 -1.337 0.000 0.641 27 G HN 0.602 nan 8.290 nan 0.000 0.533 28 E N -1.034 119.075 120.200 -0.151 0.000 2.693 28 E HA 0.352 4.702 4.350 -0.000 0.000 0.214 28 E C 1.297 177.869 176.600 -0.047 0.000 0.990 28 E CA -0.667 55.685 56.400 -0.080 0.000 1.047 28 E CB 0.192 29.843 29.700 -0.082 0.000 1.039 28 E HN 0.382 nan 8.360 nan 0.000 0.475 29 F N 2.434 122.293 119.950 -0.152 0.000 2.091 29 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 29 F C 1.636 177.376 175.800 -0.099 0.000 1.103 29 F CA 1.837 59.687 58.000 -0.250 0.000 1.228 29 F CB 0.074 38.850 39.000 -0.374 0.000 0.984 29 F HN 0.022 nan 8.300 nan 0.000 0.477 30 N N 0.568 119.304 118.700 0.061 0.000 2.120 30 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 30 N C 1.653 177.157 175.510 -0.011 0.000 1.024 30 N CA 1.672 54.749 53.050 0.044 0.000 0.852 30 N CB -0.546 37.989 38.487 0.080 0.000 1.003 30 N HN 0.345 nan 8.380 nan 0.000 0.424 31 E N 0.169 120.339 120.200 -0.050 0.000 2.077 31 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 31 E C 2.072 178.604 176.600 -0.114 0.000 0.989 31 E CA 0.458 56.820 56.400 -0.062 0.000 0.800 31 E CB -0.382 29.279 29.700 -0.065 0.000 0.746 31 E HN 0.064 nan 8.360 nan 0.000 0.452 32 V N 0.598 120.407 119.914 -0.175 0.000 2.358 32 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 32 V C 1.960 177.916 176.094 -0.231 0.000 1.047 32 V CA 1.667 63.837 62.300 -0.215 0.000 1.035 32 V CB -0.487 31.190 31.823 -0.243 0.000 0.658 32 V HN 0.238 nan 8.190 nan 0.000 0.452 33 F N 1.787 121.459 119.950 -0.464 0.000 2.095 33 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 33 F C 2.359 178.052 175.800 -0.178 0.000 1.104 33 F CA 2.018 59.782 58.000 -0.393 0.000 1.232 33 F CB -0.399 38.291 39.000 -0.517 0.000 0.987 33 F HN 0.172 nan 8.300 nan 0.000 0.475 34 N N 0.790 119.403 118.700 -0.145 0.000 2.120 34 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 34 N C 1.470 176.853 175.510 -0.210 0.000 1.024 34 N CA 1.607 54.553 53.050 -0.173 0.000 0.852 34 N CB -0.709 37.766 38.487 -0.019 0.000 1.003 34 N HN 0.349 nan 8.380 nan 0.000 0.424 35 D N 0.745 121.044 120.400 -0.168 0.000 2.106 35 D HA -0.119 4.521 4.640 -0.000 0.000 0.191 35 D C 2.147 178.351 176.300 -0.160 0.000 0.997 35 D CA 0.787 54.700 54.000 -0.145 0.000 0.834 35 D CB -0.560 40.156 40.800 -0.139 0.000 0.956 35 D HN 0.009 nan 8.370 nan 0.000 0.448 36 V N 0.928 120.724 119.914 -0.197 0.000 2.332 36 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 36 V C 2.583 178.536 176.094 -0.236 0.000 1.055 36 V CA 1.730 63.936 62.300 -0.157 0.000 1.038 36 V CB -0.482 31.255 31.823 -0.142 0.000 0.651 36 V HN 0.178 nan 8.190 nan 0.000 0.450 37 R N -0.168 120.077 120.500 -0.425 0.000 2.096 37 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 37 R C 2.226 178.408 176.300 -0.197 0.000 1.127 37 R CA 1.601 57.469 56.100 -0.387 0.000 0.968 37 R CB -0.225 29.726 30.300 -0.582 0.000 0.861 37 R HN 0.470 nan 8.270 nan 0.000 0.440 38 L N 0.480 121.604 121.223 -0.164 0.000 2.109 38 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 38 L C 2.389 179.217 176.870 -0.071 0.000 1.086 38 L CA 0.740 55.522 54.840 -0.096 0.000 0.760 38 L CB -0.292 41.720 42.059 -0.078 0.000 0.910 38 L HN 0.232 nan 8.230 nan 0.000 0.437 39 L N -0.669 120.511 121.223 -0.071 0.000 2.056 39 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 39 L C 2.505 179.353 176.870 -0.037 0.000 1.078 39 L CA 0.820 55.637 54.840 -0.039 0.000 0.749 39 L CB -0.396 41.656 42.059 -0.012 0.000 0.901 39 L HN 0.214 nan 8.230 nan 0.000 0.433 40 L N 0.333 121.524 121.223 -0.055 0.000 2.093 40 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 40 L C 1.097 177.941 176.870 -0.043 0.000 1.085 40 L CA 1.157 55.966 54.840 -0.051 0.000 0.755 40 L CB -0.572 41.447 42.059 -0.068 0.000 0.904 40 L HN 0.436 nan 8.230 nan 0.000 0.435 41 N N 1.178 119.848 118.700 -0.050 0.000 2.725 41 N HA -0.275 4.465 4.740 -0.000 0.000 0.251 41 N C -0.725 174.770 175.510 -0.026 0.000 1.031 41 N CA 0.910 53.938 53.050 -0.036 0.000 0.720 41 N CB -1.560 36.910 38.487 -0.028 0.000 0.930 41 N HN 0.602 nan 8.380 nan 0.000 0.543 42 N N 0.223 118.908 118.700 -0.025 0.000 2.969 42 N HA 0.136 4.876 4.740 -0.000 0.000 0.230 42 N C -0.304 175.205 175.510 -0.002 0.000 1.397 42 N CA -0.383 52.660 53.050 -0.012 0.000 0.762 42 N CB 0.552 39.031 38.487 -0.013 0.000 1.495 42 N HN -0.001 nan 8.380 nan 0.000 0.583 43 D N 1.047 121.453 120.400 0.009 0.000 2.149 43 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 43 D C 1.180 177.508 176.300 0.047 0.000 0.990 43 D CA 1.259 55.280 54.000 0.035 0.000 0.839 43 D CB 0.273 41.099 40.800 0.043 0.000 0.948 43 D HN 0.628 nan 8.370 nan 0.000 0.460 44 N N -0.090 118.629 118.700 0.033 0.000 2.084 44 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 44 N C 1.727 177.257 175.510 0.032 0.000 1.030 44 N CA 0.387 53.458 53.050 0.034 0.000 0.849 44 N CB -0.097 38.404 38.487 0.023 0.000 1.012 44 N HN 0.017 nan 8.380 nan 0.000 0.423 45 L N 0.999 122.233 121.223 0.019 0.000 2.042 45 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 45 L C 1.938 178.817 176.870 0.016 0.000 1.076 45 L CA 1.354 56.201 54.840 0.011 0.000 0.749 45 L CB -0.676 41.380 42.059 -0.004 0.000 0.893 45 L HN 0.202 nan 8.230 nan 0.000 0.432 46 L N -0.478 120.758 121.223 0.023 0.000 2.017 46 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 46 L C 2.733 179.650 176.870 0.079 0.000 1.073 46 L CA 1.905 56.766 54.840 0.035 0.000 0.745 46 L CB -0.697 41.389 42.059 0.045 0.000 0.894 46 L HN 0.308 nan 8.230 nan 0.000 0.432 47 R N 0.047 120.614 120.500 0.111 0.000 2.083 47 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 47 R C 2.332 178.690 176.300 0.098 0.000 1.137 47 R CA 1.957 58.142 56.100 0.141 0.000 0.951 47 R CB -0.582 29.790 30.300 0.120 0.000 0.851 47 R HN 0.614 nan 8.270 nan 0.000 0.434 48 E N -1.005 119.234 120.200 0.065 0.000 2.299 48 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 48 E C 1.163 177.792 176.600 0.049 0.000 0.998 48 E CA 1.343 57.775 56.400 0.053 0.000 0.851 48 E CB 0.119 29.842 29.700 0.038 0.000 0.795 48 E HN 0.465 nan 8.360 nan 0.000 0.492 49 G N -0.151 108.672 108.800 0.038 0.000 3.062 49 G HA2 0.339 4.299 3.960 -0.000 0.000 0.228 49 G HA3 0.339 4.299 3.960 -0.000 0.000 0.228 49 G C 0.990 175.920 174.900 0.050 0.000 1.094 49 G CA 0.389 45.515 45.100 0.043 0.000 0.782 49 G HN 0.297 nan 8.290 nan 0.000 0.541 50 A N -0.031 122.756 122.820 -0.055 0.000 2.603 50 A HA 0.742 5.062 4.320 -0.000 0.000 0.277 50 A C 1.962 179.227 177.584 -0.532 0.000 1.158 50 A CA 1.088 52.936 52.037 -0.315 0.000 0.962 50 A CB 0.064 18.900 19.000 -0.273 0.000 1.189 50 A HN 0.443 nan 8.150 nan 0.000 0.552 51 A N 0.974 123.678 122.820 -0.193 0.000 1.908 51 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 51 A C 2.004 179.470 177.584 -0.196 0.000 1.181 51 A CA 1.861 53.846 52.037 -0.086 0.000 0.627 51 A CB -1.059 17.997 19.000 0.094 0.000 0.818 51 A HN 0.868 nan 8.150 nan 0.000 0.445 52 H N -1.171 117.820 119.070 -0.132 0.000 2.456 52 H HA 0.099 4.655 4.556 -0.000 0.000 0.296 52 H C 1.996 177.228 175.328 -0.160 0.000 1.079 52 H CA 1.340 57.321 56.048 -0.110 0.000 1.322 52 H CB -0.739 28.973 29.762 -0.084 0.000 1.388 52 H HN 0.412 nan 8.280 nan 0.000 0.538 53 A N 1.174 123.443 122.820 -0.918 0.000 1.972 53 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 53 A C 1.952 179.393 177.584 -0.237 0.000 1.169 53 A CA 1.103 52.767 52.037 -0.621 0.000 0.635 53 A CB -0.889 17.686 19.000 -0.708 0.000 0.810 53 A HN 0.285 nan 8.150 nan 0.000 0.446 54 F N 0.201 120.143 119.950 -0.014 0.000 2.113 54 F HA 0.024 4.551 4.527 -0.000 0.000 0.297 54 F C 2.783 178.517 175.800 -0.111 0.000 1.103 54 F CA 0.584 58.582 58.000 -0.002 0.000 1.248 54 F CB -1.101 37.890 39.000 -0.015 0.000 0.999 54 F HN 0.231 nan 8.300 nan 0.000 0.475 55 A N -0.282 122.416 122.820 -0.203 0.000 1.877 55 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 55 A C 2.241 179.790 177.584 -0.059 0.000 1.186 55 A CA 1.718 53.407 52.037 -0.581 0.000 0.620 55 A CB -1.073 17.570 19.000 -0.595 0.000 0.822 55 A HN 0.451 nan 8.150 nan 0.000 0.443 56 Q N -1.763 118.043 119.800 0.010 0.000 2.077 56 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 56 Q C 1.970 178.035 176.000 0.108 0.000 0.989 56 Q CA 2.342 58.188 55.803 0.072 0.000 0.853 56 Q CB -0.380 28.415 28.738 0.095 0.000 0.907 56 Q HN 0.768 nan 8.270 nan 0.000 0.418 57 Y N 1.375 121.701 120.300 0.044 0.000 2.097 57 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 57 Y C 1.973 177.910 175.900 0.062 0.000 1.152 57 Y CA 2.190 60.338 58.100 0.080 0.000 1.136 57 Y CB -0.344 38.214 38.460 0.163 0.000 0.975 57 Y HN 0.255 nan 8.280 nan 0.000 0.498 58 N N 0.104 118.899 118.700 0.159 0.000 2.104 58 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 58 N C 1.865 177.383 175.510 0.014 0.000 1.024 58 N CA 2.172 55.280 53.050 0.097 0.000 0.853 58 N CB -0.496 38.174 38.487 0.306 0.000 1.008 58 N HN 0.489 nan 8.380 nan 0.000 0.424 59 M N 0.192 119.827 119.600 0.059 0.000 2.254 59 M HA -0.079 4.401 4.480 -0.000 0.000 0.265 59 M C 1.507 177.881 176.300 0.123 0.000 1.066 59 M CA 0.949 56.305 55.300 0.094 0.000 1.123 59 M CB -0.128 32.547 32.600 0.125 0.000 1.388 59 M HN 0.026 nan 8.290 nan 0.000 0.425 60 D N 0.121 120.514 120.400 -0.011 0.000 2.178 60 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 60 D C 1.700 177.850 176.300 -0.250 0.000 0.974 60 D CA 1.067 55.000 54.000 -0.111 0.000 0.841 60 D CB 0.244 40.971 40.800 -0.122 0.000 0.953 60 D HN 0.325 nan 8.370 nan 0.000 0.478 61 Q N -0.490 119.171 119.800 -0.231 0.000 2.319 61 Q HA 0.065 4.405 4.340 -0.000 0.000 0.202 61 Q C 0.305 176.310 176.000 0.008 0.000 0.896 61 Q CA -0.261 55.398 55.803 -0.241 0.000 0.942 61 Q CB 0.338 28.843 28.738 -0.389 0.000 1.083 61 Q HN 0.441 nan 8.270 nan 0.000 0.510 62 F N 1.328 121.252 119.950 -0.042 0.000 3.027 62 F HA -0.238 4.289 4.527 -0.000 0.000 0.276 62 F C -0.098 175.708 175.800 0.010 0.000 0.967 62 F CA -0.089 57.919 58.000 0.013 0.000 0.929 62 F CB -1.901 37.149 39.000 0.084 0.000 0.873 62 F HN -0.111 nan 8.300 nan 0.000 0.787 63 T N 2.897 117.524 114.554 0.122 0.000 2.778 63 T HA 0.052 4.402 4.350 -0.000 0.000 0.282 63 T C -1.710 172.990 174.700 -0.000 0.000 0.983 63 T CA -0.448 61.691 62.100 0.066 0.000 1.193 63 T CB 0.528 69.413 68.868 0.028 0.000 0.938 63 T HN 0.107 nan 8.240 nan 0.000 0.523 64 P HA 0.406 nan 4.420 nan 0.000 0.285 64 P C -0.766 176.434 177.300 -0.168 0.000 1.259 64 P CA -0.446 62.571 63.100 -0.138 0.000 0.794 64 P CB 1.224 32.787 31.700 -0.228 0.000 0.940 65 V N 3.019 122.786 119.914 -0.244 0.000 2.789 65 V HA 0.472 4.592 4.120 -0.000 0.000 0.311 65 V C -0.552 175.390 176.094 -0.254 0.000 1.073 65 V CA -1.063 61.137 62.300 -0.167 0.000 0.921 65 V CB 2.298 34.085 31.823 -0.060 0.000 1.009 65 V HN 0.427 nan 8.190 nan 0.000 0.426 66 K N 6.088 126.386 120.400 -0.170 0.000 2.227 66 K HA 0.570 4.890 4.320 -0.000 0.000 0.280 66 K C -0.947 175.563 176.600 -0.150 0.000 1.041 66 K CA -0.103 56.090 56.287 -0.157 0.000 0.905 66 K CB 0.778 33.229 32.500 -0.081 0.000 1.068 66 K HN 0.635 nan 8.250 nan 0.000 0.470 67 I N 3.657 124.127 120.570 -0.167 0.000 2.377 67 I HA 0.183 4.353 4.170 -0.000 0.000 0.293 67 I C 0.241 176.385 176.117 0.046 0.000 0.987 67 I CA -1.012 60.214 61.300 -0.124 0.000 1.185 67 I CB 1.664 39.496 38.000 -0.281 0.000 1.341 67 I HN 0.714 nan 8.210 nan 0.000 0.455 68 E N 5.110 125.344 120.200 0.056 0.000 2.415 68 E HA 0.191 4.541 4.350 -0.000 0.000 0.260 68 E C 1.009 177.663 176.600 0.091 0.000 1.016 68 E CA 0.894 57.330 56.400 0.059 0.000 0.924 68 E CB 0.340 30.063 29.700 0.038 0.000 0.961 68 E HN 0.898 nan 8.360 nan 0.000 0.459 69 G N 3.580 112.376 108.800 -0.006 0.000 2.194 69 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.236 69 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.236 69 G C -0.690 173.969 174.900 -0.401 0.000 0.987 69 G CA 0.189 45.172 45.100 -0.195 0.000 0.635 69 G HN 0.510 nan 8.290 nan 0.000 0.520 70 Y N 1.502 121.778 120.300 -0.041 0.000 2.338 70 Y HA 0.577 5.127 4.550 -0.000 0.000 0.333 70 Y C 0.018 175.894 175.900 -0.039 0.000 0.968 70 Y CA -1.364 56.711 58.100 -0.041 0.000 1.123 70 Y CB 1.390 39.815 38.460 -0.059 0.000 1.165 70 Y HN -0.012 nan 8.280 nan 0.000 0.452 71 D N 2.480 122.937 120.400 0.094 0.000 2.361 71 D HA 0.110 4.750 4.640 -0.000 0.000 0.239 71 D C -0.079 176.271 176.300 0.083 0.000 1.200 71 D CA 0.721 54.762 54.000 0.068 0.000 0.915 71 D CB 0.371 41.199 40.800 0.046 0.000 1.170 71 D HN 0.521 nan 8.370 nan 0.000 0.444 72 D N -0.352 120.105 120.400 0.095 0.000 11.016 72 D HA -0.179 4.461 4.640 -0.000 0.000 0.364 72 D C -0.561 175.756 176.300 0.027 0.000 3.104 72 D CA 0.715 54.800 54.000 0.142 0.000 2.596 72 D CB 0.260 41.146 40.800 0.143 0.000 1.138 72 D HN 0.388 nan 8.370 nan 0.000 0.943 73 Q N -1.126 118.633 119.800 -0.067 0.000 2.576 73 Q HA 0.789 5.129 4.340 -0.000 0.000 0.249 73 Q C -0.564 175.287 176.000 -0.248 0.000 1.041 73 Q CA -0.974 54.633 55.803 -0.327 0.000 0.928 73 Q CB 2.291 30.557 28.738 -0.786 0.000 1.302 73 Q HN 0.325 nan 8.270 nan 0.000 0.504 74 V N 0.787 120.528 119.914 -0.289 0.000 2.876 74 V HA 0.489 4.609 4.120 -0.000 0.000 0.312 74 V C -1.527 174.476 176.094 -0.152 0.000 1.085 74 V CA -0.818 61.377 62.300 -0.173 0.000 0.945 74 V CB 1.787 33.521 31.823 -0.148 0.000 1.017 74 V HN 0.559 nan 8.190 nan 0.000 0.428 75 L N 5.632 126.811 121.223 -0.074 0.000 2.292 75 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 75 L C -0.498 176.323 176.870 -0.081 0.000 1.065 75 L CA -0.640 54.160 54.840 -0.067 0.000 0.806 75 L CB 1.415 43.434 42.059 -0.066 0.000 1.175 75 L HN 0.492 nan 8.230 nan 0.000 0.431 76 I N 3.132 123.571 120.570 -0.218 0.000 2.421 76 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 76 I C 0.690 176.706 176.117 -0.168 0.000 1.089 76 I CA 0.583 61.613 61.300 -0.450 0.000 1.354 76 I CB 0.652 38.124 38.000 -0.880 0.000 1.413 76 I HN 0.663 nan 8.210 nan 0.000 0.513 77 T N 1.255 115.793 114.554 -0.026 0.000 2.865 77 T HA 0.416 4.766 4.350 -0.000 0.000 0.294 77 T C 0.859 175.591 174.700 0.054 0.000 1.119 77 T CA -0.590 61.530 62.100 0.034 0.000 1.007 77 T CB 1.256 70.075 68.868 -0.081 0.000 1.225 77 T HN 0.609 nan 8.240 nan 0.000 0.515 78 E N 0.084 120.205 120.200 -0.132 0.000 2.204 78 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 78 E C 1.249 177.641 176.600 -0.348 0.000 0.990 78 E CA 1.316 57.586 56.400 -0.218 0.000 0.821 78 E CB -0.531 28.969 29.700 -0.333 0.000 0.750 78 E HN 0.720 nan 8.360 nan 0.000 0.477 79 H N 0.153 119.040 119.070 -0.304 0.000 2.524 79 H HA 0.085 4.641 4.556 0.000 0.000 0.282 79 H C 1.858 176.813 175.328 -0.622 0.000 1.016 79 H CA 1.202 56.874 56.048 -0.628 0.000 1.270 79 H CB 0.266 29.318 29.762 -1.182 0.000 1.394 79 H HN 0.437 nan 8.280 nan 0.000 0.568 80 G N 0.079 108.772 108.800 -0.178 0.000 3.159 80 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.232 80 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.232 80 G C 0.092 174.997 174.900 0.009 0.000 1.116 80 G CA -0.226 44.971 45.100 0.162 0.000 0.767 80 G HN 0.115 nan 8.290 nan 0.000 0.547 81 D N 1.088 121.380 120.400 -0.180 0.000 2.363 81 D HA 0.093 4.733 4.640 -0.000 0.000 0.263 81 D C 1.176 177.189 176.300 -0.477 0.000 1.258 81 D CA -0.073 53.514 54.000 -0.689 0.000 0.907 81 D CB 0.669 41.239 40.800 -0.383 0.000 1.107 81 D HN 0.075 nan 8.370 nan 0.000 0.495 82 L N 3.205 124.090 121.223 -0.563 0.000 2.628 82 L HA 0.264 4.604 4.340 -0.000 0.000 0.229 82 L C 1.389 178.104 176.870 -0.258 0.000 1.137 82 L CA 0.089 54.744 54.840 -0.308 0.000 0.909 82 L CB -0.534 41.380 42.059 -0.241 0.000 1.137 82 L HN 0.653 nan 8.230 nan 0.000 0.470 83 G N 0.771 109.382 108.800 -0.315 0.000 2.860 83 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.553 83 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.553 83 G C 0.342 175.156 174.900 -0.144 0.000 1.439 83 G CA 0.020 45.006 45.100 -0.189 0.000 0.879 83 G HN 0.499 nan 8.290 nan 0.000 0.545 84 N N -1.236 117.422 118.700 -0.071 0.000 2.713 84 N HA 0.057 4.797 4.740 -0.000 0.000 0.251 84 N C 1.836 177.338 175.510 -0.014 0.000 1.117 84 N CA 3.155 56.185 53.050 -0.033 0.000 0.770 84 N CB -1.055 37.409 38.487 -0.038 0.000 1.137 84 N HN 2.744 nan 8.380 nan 0.000 0.566 85 G N -1.516 107.280 108.800 -0.007 0.000 2.143 85 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.249 85 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.249 85 G C 0.027 174.957 174.900 0.050 0.000 0.981 85 G CA 0.550 45.702 45.100 0.086 0.000 0.665 85 G HN 0.628 nan 8.290 nan 0.000 0.528 86 R N -1.143 119.281 120.500 -0.127 0.000 2.664 86 R HA 0.768 5.108 4.340 -0.000 0.000 0.286 86 R C -0.850 175.171 176.300 -0.465 0.000 0.967 86 R CA -0.630 55.357 56.100 -0.189 0.000 0.933 86 R CB 1.135 31.348 30.300 -0.145 0.000 1.146 86 R HN 0.082 nan 8.270 nan 0.000 0.468 87 F N 1.063 120.634 119.950 -0.632 0.000 2.593 87 F HA 0.391 4.918 4.527 -0.000 0.000 0.320 87 F C -0.220 175.233 175.800 -0.577 0.000 1.060 87 F CA -1.024 56.595 58.000 -0.635 0.000 0.940 87 F CB 1.626 40.164 39.000 -0.771 0.000 1.268 87 F HN 0.077 nan 8.300 nan 0.000 0.475 88 L N 2.586 123.811 121.223 0.004 0.000 2.289 88 L HA 0.373 4.713 4.340 -0.000 0.000 0.285 88 L C -1.068 175.969 176.870 0.278 0.000 1.049 88 L CA -0.196 54.718 54.840 0.124 0.000 0.804 88 L CB 1.180 43.329 42.059 0.150 0.000 1.195 88 L HN 0.603 nan 8.230 nan 0.000 0.428 89 D N 7.295 127.851 120.400 0.261 0.000 2.473 89 D HA 0.315 4.955 4.640 -0.000 0.000 0.226 89 D C -1.781 174.543 176.300 0.040 0.000 1.089 89 D CA -2.093 51.998 54.000 0.151 0.000 0.883 89 D CB 1.621 42.463 40.800 0.070 0.000 1.029 89 D HN 0.326 nan 8.370 nan 0.000 0.517 90 P HA -0.081 nan 4.420 nan 0.000 0.225 90 P C 1.318 178.601 177.300 -0.029 0.000 1.156 90 P CA 0.426 63.515 63.100 -0.019 0.000 0.787 90 P CB 0.570 32.217 31.700 -0.087 0.000 0.802 91 R N 0.214 120.684 120.500 -0.050 0.000 2.075 91 R HA 0.036 4.376 4.340 -0.000 0.000 0.226 91 R C 1.536 177.835 176.300 -0.002 0.000 1.114 91 R CA 1.043 57.127 56.100 -0.026 0.000 0.972 91 R CB -0.273 30.009 30.300 -0.031 0.000 0.869 91 R HN 0.009 nan 8.270 nan 0.000 0.437 92 N N 0.878 119.564 118.700 -0.024 0.000 2.336 92 N HA 0.007 4.747 4.740 -0.000 0.000 0.189 92 N C -0.522 174.987 175.510 -0.001 0.000 1.113 92 N CA 0.280 53.324 53.050 -0.010 0.000 0.858 92 N CB 0.549 38.944 38.487 -0.154 0.000 0.970 92 N HN 0.090 nan 8.380 nan 0.000 0.471 93 K N 0.113 120.515 120.400 0.003 0.000 3.244 93 K HA -0.175 4.145 4.320 -0.000 0.000 0.270 93 K C -1.136 175.478 176.600 0.024 0.000 1.016 93 K CA 0.364 56.667 56.287 0.027 0.000 0.754 93 K CB -1.189 31.337 32.500 0.043 0.000 1.326 93 K HN 0.167 nan 8.250 nan 0.000 0.465 94 I N -0.400 120.175 120.570 0.008 0.000 2.894 94 I HA 0.324 4.494 4.170 -0.000 0.000 0.302 94 I C -0.260 175.913 176.117 0.093 0.000 1.188 94 I CA -0.298 61.010 61.300 0.014 0.000 1.014 94 I CB 2.176 40.093 38.000 -0.138 0.000 1.242 94 I HN 0.210 nan 8.210 nan 0.000 0.430 95 S N 4.237 119.999 115.700 0.104 0.000 2.621 95 S HA 0.914 5.384 4.470 -0.000 0.000 0.302 95 S C -0.812 173.919 174.600 0.219 0.000 1.093 95 S CA -0.457 57.805 58.200 0.103 0.000 1.017 95 S CB 1.568 64.775 63.200 0.010 0.000 1.077 95 S HN 0.480 nan 8.310 nan 0.000 0.517 96 F N -1.379 118.602 119.950 0.051 0.000 2.645 96 F HA 0.708 5.235 4.527 -0.000 0.000 0.310 96 F C -0.652 175.223 175.800 0.126 0.000 1.102 96 F CA -1.326 56.714 58.000 0.066 0.000 0.952 96 F CB 1.119 40.144 39.000 0.042 0.000 1.326 96 F HN 0.454 nan 8.300 nan 0.000 0.456 97 K N 1.990 122.531 120.400 0.235 0.000 2.298 97 K HA 0.391 4.711 4.320 -0.000 0.000 0.280 97 K C -1.917 174.874 176.600 0.318 0.000 1.032 97 K CA -0.306 56.083 56.287 0.170 0.000 0.958 97 K CB 1.031 33.602 32.500 0.117 0.000 0.978 97 K HN 0.789 nan 8.250 nan 0.000 0.472 98 F N 2.911 122.897 119.950 0.060 0.000 2.536 98 F HA 0.181 4.708 4.527 0.000 0.000 0.322 98 F C -0.525 175.191 175.800 -0.141 0.000 1.144 98 F CA -1.031 56.966 58.000 -0.004 0.000 0.924 98 F CB 1.385 40.332 39.000 -0.088 0.000 1.181 98 F HN 0.404 nan 8.300 nan 0.000 0.438 99 D N 4.435 124.336 120.400 -0.830 0.000 2.347 99 D HA 0.159 4.799 4.640 -0.000 0.000 0.235 99 D C 0.730 176.385 176.300 -1.075 0.000 1.149 99 D CA 0.141 53.735 54.000 -0.677 0.000 0.850 99 D CB 0.662 41.219 40.800 -0.406 0.000 1.061 99 D HN 0.706 nan 8.370 nan 0.000 0.487 100 H N 2.323 121.075 119.070 -0.530 0.000 2.423 100 H HA -0.061 4.495 4.556 -0.000 0.000 0.297 100 H C 1.447 176.533 175.328 -0.404 0.000 1.075 100 H CA 0.756 56.612 56.048 -0.319 0.000 1.342 100 H CB 0.459 30.266 29.762 0.075 0.000 1.395 100 H HN 0.303 nan 8.280 nan 0.000 0.530 101 L N 0.033 121.030 121.223 -0.377 0.000 2.049 101 L HA -0.010 4.330 4.340 -0.000 0.000 0.203 101 L C 2.210 178.866 176.870 -0.356 0.000 1.074 101 L CA 1.593 56.136 54.840 -0.495 0.000 0.749 101 L CB -0.550 41.163 42.059 -0.576 0.000 0.907 101 L HN 0.117 nan 8.230 nan 0.000 0.439 102 R N -0.191 120.112 120.500 -0.328 0.000 2.299 102 R HA -0.064 4.276 4.340 -0.000 0.000 0.197 102 R C -0.016 176.140 176.300 -0.241 0.000 0.971 102 R CA 0.010 55.965 56.100 -0.242 0.000 1.030 102 R CB 0.153 30.330 30.300 -0.205 0.000 0.932 102 R HN 0.040 nan 8.270 nan 0.000 0.477 103 K N 1.357 121.533 120.400 -0.375 0.000 3.278 103 K HA -0.194 4.126 4.320 -0.000 0.000 0.270 103 K C -1.329 175.168 176.600 -0.170 0.000 0.955 103 K CA 0.921 57.037 56.287 -0.286 0.000 0.723 103 K CB -1.041 31.454 32.500 -0.008 0.000 1.382 103 K HN 0.382 nan 8.250 nan 0.000 0.461 104 E N -0.520 119.471 120.200 -0.348 0.000 2.272 104 E HA 0.621 4.971 4.350 -0.000 0.000 0.269 104 E C -0.683 175.906 176.600 -0.018 0.000 0.877 104 E CA -0.682 55.651 56.400 -0.111 0.000 0.755 104 E CB 1.742 31.379 29.700 -0.105 0.000 1.192 104 E HN 0.316 nan 8.360 nan 0.000 0.422 105 A N 1.972 124.878 122.820 0.143 0.000 2.302 105 A HA 0.719 5.039 4.320 -0.000 0.000 0.285 105 A C -0.288 177.378 177.584 0.136 0.000 1.105 105 A CA -0.218 51.969 52.037 0.250 0.000 0.816 105 A CB 0.786 19.818 19.000 0.053 0.000 1.067 105 A HN 0.576 nan 8.150 nan 0.000 0.489 106 S N -0.004 115.814 115.700 0.195 0.000 2.588 106 S HA 0.517 4.987 4.470 -0.000 0.000 0.269 106 S C -0.758 173.937 174.600 0.159 0.000 1.157 106 S CA 0.152 58.428 58.200 0.126 0.000 0.824 106 S CB 1.346 64.590 63.200 0.074 0.000 1.126 106 S HN 1.629 nan 8.310 nan 0.000 0.464 107 D N 0.267 120.738 120.400 0.118 0.000 2.718 107 D HA -0.069 4.571 4.640 -0.000 0.000 0.242 107 D C -2.659 173.728 176.300 0.144 0.000 1.123 107 D CA 0.294 54.362 54.000 0.113 0.000 0.690 107 D CB -1.021 39.834 40.800 0.092 0.000 1.059 107 D HN 0.469 nan 8.370 nan 0.000 0.429 108 P HA 0.181 nan 4.420 nan 0.000 0.268 108 P C -0.572 176.810 177.300 0.136 0.000 1.204 108 P CA 0.444 63.639 63.100 0.159 0.000 0.768 108 P CB 0.637 32.447 31.700 0.183 0.000 0.842 109 Q N 3.639 123.508 119.800 0.116 0.000 2.331 109 Q HA 0.373 4.713 4.340 -0.000 0.000 0.272 109 Q C -2.576 173.473 176.000 0.082 0.000 1.062 109 Q CA -2.425 53.435 55.803 0.094 0.000 0.806 109 Q CB 1.915 30.697 28.738 0.072 0.000 1.312 109 Q HN 0.265 nan 8.270 nan 0.000 0.431 110 P HA -0.119 nan 4.420 nan 0.000 0.261 110 P C -0.882 176.450 177.300 0.054 0.000 1.173 110 P CA 0.623 63.766 63.100 0.071 0.000 0.760 110 P CB 0.533 32.274 31.700 0.068 0.000 0.783 111 E N 2.134 122.363 120.200 0.048 0.000 2.234 111 E HA 0.115 4.465 4.350 -0.000 0.000 0.266 111 E C -0.791 175.832 176.600 0.038 0.000 0.877 111 E CA -0.623 55.801 56.400 0.039 0.000 0.758 111 E CB 1.600 31.323 29.700 0.039 0.000 1.170 111 E HN 0.384 nan 8.360 nan 0.000 0.415 112 D N 2.281 122.700 120.400 0.032 0.000 2.363 112 D HA 0.010 4.650 4.640 -0.000 0.000 0.263 112 D C 0.191 176.512 176.300 0.034 0.000 1.258 112 D CA 0.624 54.643 54.000 0.032 0.000 0.907 112 D CB 0.785 41.601 40.800 0.026 0.000 1.107 112 D HN 0.247 nan 8.370 nan 0.000 0.495 113 T N 3.004 117.581 114.554 0.039 0.000 3.054 113 T HA -0.008 4.342 4.350 -0.000 0.000 0.255 113 T C 0.259 174.987 174.700 0.045 0.000 1.035 113 T CA -0.317 61.810 62.100 0.045 0.000 0.941 113 T CB 0.350 69.247 68.868 0.048 0.000 1.026 113 T HN 0.327 nan 8.240 nan 0.000 0.533 114 E N 2.207 122.430 120.200 0.039 0.000 2.565 114 E HA 0.202 4.552 4.350 -0.000 0.000 0.268 114 E C -0.040 176.584 176.600 0.040 0.000 1.000 114 E CA 0.545 56.968 56.400 0.039 0.000 0.964 114 E CB 0.618 30.337 29.700 0.032 0.000 0.955 114 E HN 0.290 nan 8.360 nan 0.000 0.459 115 S N -0.255 115.471 115.700 0.043 0.000 2.633 115 S HA 0.438 4.908 4.470 -0.000 0.000 0.271 115 S C -0.362 174.266 174.600 0.046 0.000 1.112 115 S CA -0.001 58.225 58.200 0.043 0.000 0.828 115 S CB 0.541 63.772 63.200 0.052 0.000 1.086 115 S HN 0.387 nan 8.310 nan 0.000 0.461 116 A N 1.391 124.232 122.820 0.035 0.000 2.238 116 A HA 0.282 4.602 4.320 -0.000 0.000 0.208 116 A C 1.293 178.902 177.584 0.041 0.000 1.177 116 A CA 0.516 52.573 52.037 0.033 0.000 0.804 116 A CB -0.342 18.663 19.000 0.008 0.000 0.823 116 A HN 0.610 nan 8.150 nan 0.000 0.482 117 L N -1.148 120.107 121.223 0.053 0.000 2.513 117 L HA 0.143 4.483 4.340 -0.000 0.000 0.222 117 L C 2.010 178.975 176.870 0.158 0.000 1.096 117 L CA 0.894 55.782 54.840 0.080 0.000 0.857 117 L CB -0.556 41.542 42.059 0.066 0.000 1.026 117 L HN 0.199 nan 8.230 nan 0.000 0.469 118 K N 0.341 120.813 120.400 0.120 0.000 2.066 118 K HA -0.268 4.052 4.320 -0.000 0.000 0.221 118 K C 1.819 178.493 176.600 0.124 0.000 1.056 118 K CA 1.997 58.348 56.287 0.107 0.000 0.950 118 K CB -0.157 32.390 32.500 0.078 0.000 0.726 118 K HN 0.479 nan 8.250 nan 0.000 0.456 119 Q N -1.870 118.021 119.800 0.153 0.000 2.230 119 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 119 Q C 2.124 178.161 176.000 0.062 0.000 0.963 119 Q CA 1.238 57.098 55.803 0.095 0.000 0.866 119 Q CB -0.119 28.668 28.738 0.081 0.000 0.931 119 Q HN 0.394 nan 8.270 nan 0.000 0.452 120 W N 0.908 122.195 121.300 -0.022 0.000 2.407 120 W HA -0.014 4.646 4.660 -0.000 0.000 0.305 120 W C 2.372 178.876 176.519 -0.025 0.000 1.196 120 W CA 0.457 57.779 57.345 -0.039 0.000 1.311 120 W CB -0.347 29.099 29.460 -0.023 0.000 1.135 120 W HN 0.049 nan 8.180 nan 0.000 0.514 121 R N 0.675 121.314 120.500 0.233 0.000 2.119 121 R HA -0.205 4.135 4.340 -0.000 0.000 0.246 121 R C 1.430 177.766 176.300 0.061 0.000 1.146 121 R CA 2.292 58.474 56.100 0.137 0.000 0.962 121 R CB -0.676 29.692 30.300 0.114 0.000 0.863 121 R HN 0.118 nan 8.270 nan 0.000 0.442 122 D N -0.273 120.149 120.400 0.037 0.000 2.117 122 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 122 D C 1.701 177.974 176.300 -0.046 0.000 0.982 122 D CA 1.409 55.407 54.000 -0.004 0.000 0.828 122 D CB -0.225 40.572 40.800 -0.005 0.000 0.967 122 D HN 0.347 nan 8.370 nan 0.000 0.464 123 A N 0.237 122.999 122.820 -0.097 0.000 1.898 123 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 123 A C 2.507 180.008 177.584 -0.139 0.000 1.181 123 A CA 1.136 53.074 52.037 -0.166 0.000 0.620 123 A CB -0.903 17.906 19.000 -0.318 0.000 0.819 123 A HN 0.333 nan 8.150 nan 0.000 0.442 124 C N -0.714 118.526 119.300 -0.101 0.000 2.429 124 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 124 C C 2.491 177.471 174.990 -0.017 0.000 1.262 124 C CA 1.314 60.298 59.018 -0.057 0.000 1.733 124 C CB -1.132 26.633 27.740 0.041 0.000 2.010 124 C HN 0.752 nan 8.230 nan 0.000 0.483 125 D N 1.157 121.555 120.400 -0.003 0.000 2.097 125 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 125 D C 2.304 178.606 176.300 0.004 0.000 0.989 125 D CA 2.072 56.075 54.000 0.005 0.000 0.827 125 D CB -0.093 40.705 40.800 -0.005 0.000 0.966 125 D HN 0.560 nan 8.370 nan 0.000 0.456 126 S N -0.078 115.613 115.700 -0.015 0.000 2.368 126 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 126 S C 2.277 176.875 174.600 -0.004 0.000 1.029 126 S CA 1.297 59.490 58.200 -0.011 0.000 0.988 126 S CB -0.711 62.472 63.200 -0.028 0.000 0.838 126 S HN 0.298 nan 8.310 nan 0.000 0.462 127 A N 1.864 124.669 122.820 -0.025 0.000 1.883 127 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 127 A C 2.272 179.879 177.584 0.038 0.000 1.186 127 A CA 1.671 53.699 52.037 -0.016 0.000 0.624 127 A CB -0.978 17.980 19.000 -0.070 0.000 0.822 127 A HN 0.521 nan 8.150 nan 0.000 0.444 128 L N -0.248 120.998 121.223 0.039 0.000 2.093 128 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 128 L C 2.465 179.431 176.870 0.161 0.000 1.085 128 L CA 2.179 57.080 54.840 0.102 0.000 0.755 128 L CB -0.596 41.513 42.059 0.083 0.000 0.904 128 L HN 0.467 nan 8.230 nan 0.000 0.435 129 R N -0.636 119.922 120.500 0.098 0.000 2.091 129 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 129 R C 2.113 178.466 176.300 0.088 0.000 1.136 129 R CA 1.534 57.684 56.100 0.085 0.000 0.959 129 R CB -0.368 29.965 30.300 0.054 0.000 0.856 129 R HN 0.495 nan 8.270 nan 0.000 0.437 130 A N 0.046 122.919 122.820 0.087 0.000 1.902 130 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 130 A C 2.007 179.678 177.584 0.145 0.000 1.181 130 A CA 1.349 53.437 52.037 0.085 0.000 0.623 130 A CB -0.900 18.139 19.000 0.064 0.000 0.818 130 A HN 0.634 nan 8.150 nan 0.000 0.443 131 Y N 0.715 121.057 120.300 0.070 0.000 2.165 131 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 131 Y C 2.205 178.238 175.900 0.222 0.000 1.155 131 Y CA 2.124 60.296 58.100 0.120 0.000 1.164 131 Y CB -0.321 38.130 38.460 -0.015 0.000 0.978 131 Y HN 0.064 nan 8.280 nan 0.000 0.513 132 V N 0.749 120.743 119.914 0.133 0.000 2.453 132 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 132 V C 2.348 178.465 176.094 0.038 0.000 1.048 132 V CA 1.843 64.198 62.300 0.092 0.000 1.049 132 V CB -0.522 31.358 31.823 0.095 0.000 0.672 132 V HN 0.265 nan 8.190 nan 0.000 0.457 133 K N 0.177 120.581 120.400 0.006 0.000 2.097 133 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 133 K C 1.785 178.342 176.600 -0.071 0.000 1.049 133 K CA 1.496 57.759 56.287 -0.040 0.000 0.933 133 K CB -0.495 31.988 32.500 -0.029 0.000 0.717 133 K HN 0.461 nan 8.250 nan 0.000 0.442 134 D N -0.418 119.939 120.400 -0.072 0.000 2.162 134 D HA -0.064 4.576 4.640 -0.000 0.000 0.203 134 D C 1.726 177.808 176.300 -0.364 0.000 0.967 134 D CA 1.131 55.019 54.000 -0.186 0.000 0.840 134 D CB -0.098 40.604 40.800 -0.164 0.000 0.972 134 D HN 0.345 nan 8.370 nan 0.000 0.482 135 H N -2.058 116.763 119.070 -0.415 0.000 2.595 135 H HA 0.194 4.750 4.556 -0.000 0.000 0.265 135 H C -0.327 174.530 175.328 -0.785 0.000 0.953 135 H CA 0.300 55.962 56.048 -0.643 0.000 1.197 135 H CB 0.293 29.440 29.762 -1.025 0.000 1.438 135 H HN 0.079 nan 8.280 nan 0.000 0.531 136 Y N -0.638 119.522 120.300 -0.233 0.000 2.425 136 Y HA 0.270 4.820 4.550 -0.000 0.000 0.344 136 Y C -1.645 174.133 175.900 -0.203 0.000 0.969 136 Y CA -2.742 55.225 58.100 -0.222 0.000 1.052 136 Y CB 1.761 40.089 38.460 -0.220 0.000 1.215 136 Y HN -0.081 nan 8.280 nan 0.000 0.451 137 P HA -0.054 nan 4.420 nan 0.000 0.216 137 P C -0.355 176.869 177.300 -0.127 0.000 1.153 137 P CA 1.496 64.544 63.100 -0.085 0.000 0.844 137 P CB 0.346 32.007 31.700 -0.064 0.000 0.787 138 N N -1.181 117.429 118.700 -0.150 0.000 2.497 138 N HA 0.273 5.013 4.740 -0.000 0.000 0.284 138 N C 0.239 175.455 175.510 -0.489 0.000 1.459 138 N CA -0.267 52.595 53.050 -0.313 0.000 0.899 138 N CB 0.672 38.987 38.487 -0.286 0.000 1.316 138 N HN -0.002 nan 8.380 nan 0.000 0.500 139 G N 0.075 108.636 108.800 -0.398 0.000 2.503 139 G HA2 0.500 4.460 3.960 -0.000 0.000 0.257 139 G HA3 0.500 4.460 3.960 -0.000 0.000 0.257 139 G C -0.816 173.676 174.900 -0.680 0.000 1.214 139 G CA 0.105 44.964 45.100 -0.402 0.000 0.839 139 G HN 0.106 nan 8.290 nan 0.000 0.559 140 F N -0.513 119.414 119.950 -0.038 0.000 2.588 140 F HA 0.561 5.088 4.527 -0.000 0.000 0.310 140 F C 0.405 176.209 175.800 0.007 0.000 1.082 140 F CA -0.950 57.046 58.000 -0.007 0.000 0.929 140 F CB 2.095 41.100 39.000 0.009 0.000 1.254 140 F HN 0.762 nan 8.300 nan 0.000 0.455 141 C N -0.532 118.891 119.300 0.205 0.000 2.797 141 C HA 0.963 5.423 4.460 -0.000 0.000 0.306 141 C C -0.913 174.105 174.990 0.045 0.000 1.207 141 C CA -0.588 58.503 59.018 0.121 0.000 1.507 141 C CB 1.340 29.150 27.740 0.117 0.000 2.028 141 C HN 0.866 nan 8.230 nan 0.000 0.475 142 T N 2.090 116.627 114.554 -0.028 0.000 2.928 142 T HA 0.619 4.969 4.350 -0.000 0.000 0.296 142 T C -0.813 173.726 174.700 -0.269 0.000 1.000 142 T CA -0.339 61.647 62.100 -0.191 0.000 0.989 142 T CB 1.593 70.304 68.868 -0.261 0.000 1.005 142 T HN 0.792 nan 8.240 nan 0.000 0.442 143 V N 4.114 123.843 119.914 -0.307 0.000 2.409 143 V HA 0.499 4.619 4.120 -0.000 0.000 0.291 143 V C -1.188 174.733 176.094 -0.287 0.000 1.020 143 V CA -0.931 61.262 62.300 -0.180 0.000 0.848 143 V CB 0.803 32.617 31.823 -0.015 0.000 0.990 143 V HN 0.813 nan 8.190 nan 0.000 0.430 144 Y N 1.828 122.152 120.300 0.040 0.000 2.420 144 Y HA 0.746 5.296 4.550 -0.000 0.000 0.334 144 Y C 0.807 176.740 175.900 0.055 0.000 1.094 144 Y CA -0.702 57.422 58.100 0.039 0.000 1.126 144 Y CB 2.070 40.538 38.460 0.012 0.000 1.217 144 Y HN 0.680 nan 8.280 nan 0.000 0.462 145 G N 3.049 111.975 108.800 0.210 0.000 2.675 145 G HA2 0.608 4.568 3.960 -0.000 0.000 0.297 145 G HA3 0.608 4.568 3.960 -0.000 0.000 0.297 145 G C -1.389 173.586 174.900 0.125 0.000 1.399 145 G CA -0.839 44.354 45.100 0.155 0.000 0.981 145 G HN 0.596 nan 8.290 nan 0.000 0.519 146 K N 0.013 120.473 120.400 0.099 0.000 2.533 146 K HA 0.691 5.011 4.320 -0.000 0.000 0.272 146 K C -0.997 175.628 176.600 0.042 0.000 0.985 146 K CA -0.946 55.381 56.287 0.068 0.000 0.876 146 K CB 1.776 34.316 32.500 0.067 0.000 1.452 146 K HN 0.198 nan 8.250 nan 0.000 0.439 147 S N 1.240 116.956 115.700 0.027 0.000 2.420 147 S HA 0.386 4.856 4.470 -0.000 0.000 0.313 147 S C -0.658 173.949 174.600 0.012 0.000 1.079 147 S CA -0.703 57.505 58.200 0.013 0.000 1.104 147 S CB 0.086 63.289 63.200 0.005 0.000 0.969 147 S HN 0.455 nan 8.310 nan 0.000 0.471 148 I N 3.175 123.751 120.570 0.010 0.000 2.389 148 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 148 I C -0.562 175.556 176.117 0.002 0.000 0.999 148 I CA -0.152 61.152 61.300 0.007 0.000 1.129 148 I CB 0.975 38.982 38.000 0.012 0.000 1.288 148 I HN 0.577 nan 8.210 nan 0.000 0.444 149 D N 5.377 125.776 120.400 -0.001 0.000 2.837 149 D HA -0.201 4.439 4.640 -0.000 0.000 0.230 149 D C 1.207 177.504 176.300 -0.005 0.000 1.152 149 D CA 1.428 55.426 54.000 -0.004 0.000 0.736 149 D CB -1.421 39.377 40.800 -0.005 0.000 1.084 149 D HN 1.127 nan 8.370 nan 0.000 0.429 150 G N -1.210 107.588 108.800 -0.005 0.000 2.328 150 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.256 150 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.256 150 G C 0.229 175.123 174.900 -0.010 0.000 1.014 150 G CA 0.520 45.615 45.100 -0.007 0.000 0.620 150 G HN 0.440 nan 8.290 nan 0.000 0.530 151 Q N 1.227 121.022 119.800 -0.008 0.000 2.313 151 Q HA 0.271 4.611 4.340 -0.000 0.000 0.266 151 Q C 0.246 176.241 176.000 -0.009 0.000 0.989 151 Q CA 0.137 55.934 55.803 -0.010 0.000 0.890 151 Q CB 0.767 29.503 28.738 -0.004 0.000 1.200 151 Q HN 0.486 nan 8.270 nan 0.000 0.396 152 Q N 2.050 121.836 119.800 -0.024 0.000 2.296 152 Q HA 0.215 4.555 4.340 -0.000 0.000 0.263 152 Q C -0.484 175.520 176.000 0.007 0.000 1.026 152 Q CA 0.336 56.123 55.803 -0.027 0.000 0.912 152 Q CB 0.578 29.263 28.738 -0.088 0.000 1.198 152 Q HN 0.411 nan 8.270 nan 0.000 0.407 153 T N 3.222 117.800 114.554 0.039 0.000 2.848 153 T HA 0.507 4.857 4.350 -0.000 0.000 0.285 153 T C 0.035 174.814 174.700 0.132 0.000 0.995 153 T CA -0.614 61.535 62.100 0.081 0.000 0.970 153 T CB 1.207 70.105 68.868 0.050 0.000 0.976 153 T HN 0.293 nan 8.240 nan 0.000 0.441 154 I N 3.523 124.226 120.570 0.221 0.000 2.359 154 I HA 0.441 4.611 4.170 -0.000 0.000 0.294 154 I C -0.158 176.120 176.117 0.269 0.000 0.987 154 I CA -0.857 60.609 61.300 0.278 0.000 1.225 154 I CB 1.173 39.413 38.000 0.399 0.000 1.366 154 I HN 0.626 nan 8.210 nan 0.000 0.466 155 I N 5.565 126.254 120.570 0.200 0.000 2.382 155 I HA 0.431 4.601 4.170 -0.000 0.000 0.285 155 I C 0.155 176.397 176.117 0.210 0.000 1.007 155 I CA -0.465 60.908 61.300 0.120 0.000 1.142 155 I CB 1.724 39.633 38.000 -0.153 0.000 1.289 155 I HN 0.609 nan 8.210 nan 0.000 0.453 156 A N 5.990 128.976 122.820 0.277 0.000 2.276 156 A HA 0.669 4.989 4.320 -0.000 0.000 0.316 156 A C -0.710 177.047 177.584 0.287 0.000 1.229 156 A CA -0.321 51.884 52.037 0.281 0.000 0.851 156 A CB 0.595 19.811 19.000 0.361 0.000 1.165 156 A HN 0.767 nan 8.150 nan 0.000 0.513 157 C N 3.020 122.435 119.300 0.192 0.000 2.379 157 C HA 0.687 5.147 4.460 -0.000 0.000 0.323 157 C C -0.095 175.014 174.990 0.198 0.000 1.262 157 C CA -0.424 58.679 59.018 0.142 0.000 1.581 157 C CB -0.157 27.441 27.740 -0.237 0.000 2.221 157 C HN 0.725 nan 8.230 nan 0.000 0.497 158 I N 3.102 123.897 120.570 0.375 0.000 2.498 158 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 158 I C -0.291 176.091 176.117 0.443 0.000 1.032 158 I CA -0.147 61.353 61.300 0.332 0.000 1.073 158 I CB 1.532 39.732 38.000 0.334 0.000 1.251 158 I HN 0.584 nan 8.210 nan 0.000 0.426 159 E N 4.529 124.932 120.200 0.339 0.000 2.288 159 E HA 0.625 4.975 4.350 -0.000 0.000 0.268 159 E C -1.764 174.981 176.600 0.241 0.000 0.885 159 E CA -0.341 56.296 56.400 0.396 0.000 0.767 159 E CB 2.531 32.500 29.700 0.448 0.000 1.220 159 E HN 0.520 nan 8.360 nan 0.000 0.427 160 S N 3.054 118.934 115.700 0.299 0.000 2.543 160 S HA 0.460 4.930 4.470 -0.000 0.000 0.271 160 S C -1.406 173.356 174.600 0.270 0.000 1.148 160 S CA -0.683 57.618 58.200 0.169 0.000 0.914 160 S CB 0.609 63.878 63.200 0.115 0.000 1.096 160 S HN 0.624 nan 8.310 nan 0.000 0.471 161 H N 1.941 121.061 119.070 0.082 0.000 2.985 161 H HA 0.697 5.253 4.556 -0.000 0.000 0.360 161 H C -1.559 173.706 175.328 -0.105 0.000 1.221 161 H CA -0.860 55.185 56.048 -0.005 0.000 1.121 161 H CB 1.763 31.389 29.762 -0.226 0.000 1.854 161 H HN 0.481 nan 8.280 nan 0.000 0.551 162 Q N 1.590 121.469 119.800 0.132 0.000 2.294 162 Q HA 0.356 4.696 4.340 -0.000 0.000 0.264 162 Q C -2.192 173.966 176.000 0.262 0.000 0.992 162 Q CA -0.453 55.428 55.803 0.130 0.000 0.747 162 Q CB 0.986 29.923 28.738 0.332 0.000 1.262 162 Q HN 0.403 nan 8.270 nan 0.000 0.452 163 F N 2.551 122.599 119.950 0.164 0.000 2.404 163 F HA 0.462 4.989 4.527 0.000 0.000 0.354 163 F C 0.183 175.822 175.800 -0.269 0.000 1.122 163 F CA -0.612 57.386 58.000 -0.002 0.000 1.080 163 F CB 1.678 40.731 39.000 0.089 0.000 1.131 163 F HN 0.499 nan 8.300 nan 0.000 0.471 164 Q N 5.082 124.652 119.800 -0.383 0.000 3.230 164 Q HA 0.180 4.520 4.340 -0.000 0.000 0.303 164 Q C -2.008 173.671 176.000 -0.535 0.000 0.884 164 Q CA -1.498 53.943 55.803 -0.603 0.000 0.859 164 Q CB 1.812 29.863 28.738 -1.144 0.000 1.432 164 Q HN 0.301 nan 8.270 nan 0.000 0.403 165 P HA -0.180 nan 4.420 nan 0.000 0.218 165 P C 0.829 177.833 177.300 -0.494 0.000 1.148 165 P CA 1.146 64.108 63.100 -0.231 0.000 0.822 165 P CB 0.511 32.157 31.700 -0.090 0.000 0.784 166 K N -0.013 120.114 120.400 -0.456 0.000 2.211 166 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 166 K C 1.242 177.405 176.600 -0.728 0.000 1.050 166 K CA 1.143 57.102 56.287 -0.546 0.000 0.945 166 K CB -0.652 31.666 32.500 -0.303 0.000 0.732 166 K HN 0.225 nan 8.250 nan 0.000 0.451 167 N N -0.519 117.827 118.700 -0.590 0.000 2.235 167 N HA 0.177 4.917 4.740 -0.000 0.000 0.209 167 N C -0.962 174.387 175.510 -0.268 0.000 1.122 167 N CA -0.150 52.699 53.050 -0.335 0.000 0.845 167 N CB 0.136 38.600 38.487 -0.037 0.000 1.004 167 N HN -0.012 nan 8.380 nan 0.000 0.499 168 F N -0.016 119.628 119.950 -0.511 0.000 3.039 168 F HA -0.235 4.292 4.527 -0.000 0.000 0.287 168 F C -0.342 174.887 175.800 -0.952 0.000 0.956 168 F CA 0.256 57.574 58.000 -1.137 0.000 0.971 168 F CB -1.764 36.555 39.000 -1.135 0.000 0.943 168 F HN 0.267 nan 8.300 nan 0.000 0.766 169 W N -0.624 120.473 121.300 -0.338 0.000 3.146 169 W HA 0.721 5.381 4.660 -0.000 0.000 0.319 169 W C -1.436 175.222 176.519 0.232 0.000 1.258 169 W CA -0.884 56.473 57.345 0.020 0.000 1.189 169 W CB 1.331 30.883 29.460 0.153 0.000 1.412 169 W HN -0.113 nan 8.180 nan 0.000 0.567 170 N N 0.242 119.355 118.700 0.688 0.000 2.331 170 N HA 0.619 5.359 4.740 -0.000 0.000 0.280 170 N C -1.083 174.865 175.510 0.731 0.000 1.155 170 N CA -0.448 52.989 53.050 0.645 0.000 0.822 170 N CB 2.411 41.171 38.487 0.455 0.000 1.619 170 N HN 0.803 nan 8.380 nan 0.000 0.476 171 G N -0.010 109.226 108.800 0.726 0.000 2.690 171 G HA2 0.706 4.666 3.960 -0.000 0.000 0.293 171 G HA3 0.706 4.666 3.960 -0.000 0.000 0.293 171 G C -1.378 173.847 174.900 0.542 0.000 1.399 171 G CA -0.520 44.926 45.100 0.576 0.000 0.890 171 G HN 0.533 nan 8.290 nan 0.000 0.485 172 R N 0.145 120.919 120.500 0.457 0.000 2.566 172 R HA 0.416 4.756 4.340 -0.000 0.000 0.271 172 R C -1.865 174.687 176.300 0.420 0.000 1.071 172 R CA -0.919 55.442 56.100 0.436 0.000 0.915 172 R CB 2.084 32.620 30.300 0.393 0.000 1.228 172 R HN 0.602 nan 8.270 nan 0.000 0.449 173 W N 5.720 127.172 121.300 0.253 0.000 2.551 173 W HA 0.572 5.232 4.660 -0.000 0.000 0.330 173 W C -1.401 175.235 176.519 0.196 0.000 1.063 173 W CA -0.773 56.720 57.345 0.247 0.000 1.222 173 W CB 1.477 31.129 29.460 0.321 0.000 1.349 173 W HN 0.616 nan 8.180 nan 0.000 0.536 174 R N 3.274 123.583 120.500 -0.318 0.000 2.621 174 R HA 0.430 4.770 4.340 -0.000 0.000 0.284 174 R C -0.834 175.217 176.300 -0.414 0.000 0.998 174 R CA -0.554 55.432 56.100 -0.189 0.000 0.895 174 R CB 2.342 32.426 30.300 -0.359 0.000 1.195 174 R HN 0.465 nan 8.270 nan 0.000 0.450 175 S N 0.711 116.481 115.700 0.117 0.000 2.536 175 S HA 0.476 4.946 4.470 -0.000 0.000 0.287 175 S C -0.938 173.897 174.600 0.392 0.000 1.101 175 S CA -0.969 57.344 58.200 0.189 0.000 0.950 175 S CB 2.444 66.007 63.200 0.604 0.000 1.056 175 S HN 0.657 nan 8.310 nan 0.000 0.481 176 E N 1.604 121.903 120.200 0.164 0.000 2.244 176 E HA 0.394 4.744 4.350 -0.000 0.000 0.260 176 E C -2.019 174.537 176.600 -0.073 0.000 0.884 176 E CA -0.552 55.980 56.400 0.220 0.000 0.777 176 E CB 1.050 30.929 29.700 0.299 0.000 1.197 176 E HN 0.735 nan 8.360 nan 0.000 0.416 177 W N 3.880 125.194 121.300 0.023 0.000 2.475 177 W HA 0.423 5.083 4.660 0.000 0.000 0.317 177 W C -0.287 176.075 176.519 -0.262 0.000 1.046 177 W CA -0.682 56.558 57.345 -0.174 0.000 1.215 177 W CB 1.607 30.997 29.460 -0.117 0.000 1.335 177 W HN 0.225 nan 8.180 nan 0.000 0.471 178 K N 3.711 123.952 120.400 -0.264 0.000 2.394 178 K HA 0.449 4.769 4.320 -0.000 0.000 0.260 178 K C -1.369 174.981 176.600 -0.417 0.000 0.967 178 K CA -0.815 55.342 56.287 -0.217 0.000 0.855 178 K CB 1.323 33.740 32.500 -0.139 0.000 1.101 178 K HN 0.226 nan 8.250 nan 0.000 0.433 179 F N 1.371 121.277 119.950 -0.074 0.000 2.361 179 F HA 0.210 4.737 4.527 0.000 0.000 0.364 179 F C 0.480 176.259 175.800 -0.035 0.000 1.117 179 F CA -0.712 57.188 58.000 -0.167 0.000 1.071 179 F CB 1.618 40.309 39.000 -0.516 0.000 1.188 179 F HN 0.259 nan 8.300 nan 0.000 0.464 180 T N 5.368 119.978 114.554 0.092 0.000 2.762 180 T HA 0.395 4.745 4.350 -0.000 0.000 0.303 180 T C 0.087 174.838 174.700 0.086 0.000 0.977 180 T CA -0.332 61.809 62.100 0.069 0.000 0.961 180 T CB -0.018 68.863 68.868 0.021 0.000 0.944 180 T HN 0.170 nan 8.240 nan 0.000 0.481 181 I N 4.584 125.197 120.570 0.071 0.000 2.436 181 I HA 0.205 4.375 4.170 -0.000 0.000 0.289 181 I C 0.981 177.093 176.117 -0.010 0.000 1.083 181 I CA 0.327 61.647 61.300 0.033 0.000 1.372 181 I CB 0.608 38.552 38.000 -0.093 0.000 1.408 181 I HN 0.643 nan 8.210 nan 0.000 0.516 182 T N 4.170 118.732 114.554 0.014 0.000 3.296 182 T HA 0.419 4.769 4.350 -0.000 0.000 0.333 182 T C -2.533 172.176 174.700 0.014 0.000 1.280 182 T CA -1.922 60.180 62.100 0.003 0.000 1.558 182 T CB 0.451 69.327 68.868 0.014 0.000 0.929 182 T HN 0.095 nan 8.240 nan 0.000 0.596 183 P HA 0.096 nan 4.420 nan 0.000 0.263 183 P C -1.741 175.574 177.300 0.024 0.000 1.168 183 P CA -0.625 62.485 63.100 0.017 0.000 0.759 183 P CB 0.192 31.892 31.700 -0.001 0.000 0.782 184 P HA 0.114 nan 4.420 nan 0.000 0.256 184 P C -0.632 176.712 177.300 0.073 0.000 1.384 184 P CA 0.452 63.583 63.100 0.052 0.000 0.879 184 P CB 0.264 31.992 31.700 0.047 0.000 1.403 185 T N 0.286 114.885 114.554 0.074 0.000 2.886 185 T HA 0.660 5.010 4.350 -0.000 0.000 0.292 185 T C -0.662 174.109 174.700 0.118 0.000 1.012 185 T CA -0.467 61.692 62.100 0.098 0.000 0.982 185 T CB 2.110 71.024 68.868 0.076 0.000 1.018 185 T HN -0.039 nan 8.240 nan 0.000 0.451 186 A N 3.067 125.996 122.820 0.182 0.000 2.305 186 A HA 0.661 4.981 4.320 -0.000 0.000 0.322 186 A C -0.137 177.537 177.584 0.150 0.000 1.187 186 A CA -0.791 51.371 52.037 0.208 0.000 0.825 186 A CB 0.631 19.866 19.000 0.392 0.000 1.164 186 A HN 0.617 nan 8.150 nan 0.000 0.498 187 Q N 1.218 121.073 119.800 0.091 0.000 2.288 187 Q HA 0.387 4.727 4.340 -0.000 0.000 0.258 187 Q C -0.702 175.284 176.000 -0.023 0.000 0.957 187 Q CA -0.097 55.727 55.803 0.035 0.000 0.919 187 Q CB 1.547 30.291 28.738 0.010 0.000 1.185 187 Q HN 0.425 nan 8.270 nan 0.000 0.408 188 V N 1.644 121.525 119.914 -0.054 0.000 2.384 188 V HA 0.730 4.850 4.120 -0.000 0.000 0.287 188 V C -0.317 175.664 176.094 -0.188 0.000 1.020 188 V CA -0.778 61.406 62.300 -0.194 0.000 0.850 188 V CB 1.460 33.232 31.823 -0.084 0.000 0.987 188 V HN 0.809 nan 8.190 nan 0.000 0.436 189 A N 4.063 126.715 122.820 -0.281 0.000 2.371 189 A HA 1.020 5.340 4.320 -0.000 0.000 0.311 189 A C -0.340 176.986 177.584 -0.431 0.000 1.068 189 A CA -0.203 51.668 52.037 -0.277 0.000 0.744 189 A CB 1.807 20.691 19.000 -0.194 0.000 1.239 189 A HN 1.471 nan 8.150 nan 0.000 0.435 190 A N 1.024 123.509 122.820 -0.559 0.000 2.572 190 A HA 0.757 5.077 4.320 -0.000 0.000 0.295 190 A C -1.453 175.772 177.584 -0.599 0.000 1.072 190 A CA -0.484 51.044 52.037 -0.849 0.000 0.691 190 A CB 1.528 19.329 19.000 -1.999 0.000 1.291 190 A HN 1.420 nan 8.150 nan 0.000 0.404 191 V N 2.028 121.633 119.914 -0.515 0.000 2.483 191 V HA 0.460 4.580 4.120 -0.000 0.000 0.297 191 V C -0.590 175.270 176.094 -0.389 0.000 1.027 191 V CA -0.263 61.818 62.300 -0.365 0.000 0.855 191 V CB 1.236 32.910 31.823 -0.249 0.000 0.995 191 V HN 0.733 nan 8.190 nan 0.000 0.424 192 L N 4.675 125.643 121.223 -0.426 0.000 2.309 192 L HA 0.703 5.043 4.340 -0.000 0.000 0.282 192 L C -0.212 176.388 176.870 -0.451 0.000 1.036 192 L CA -0.629 53.909 54.840 -0.502 0.000 0.806 192 L CB 1.573 43.288 42.059 -0.573 0.000 1.220 192 L HN 0.526 nan 8.230 nan 0.000 0.429 193 K N 4.017 124.096 120.400 -0.534 0.000 2.468 193 K HA 0.716 5.036 4.320 -0.000 0.000 0.252 193 K C -1.404 175.052 176.600 -0.241 0.000 0.932 193 K CA -0.522 55.603 56.287 -0.270 0.000 0.794 193 K CB 3.019 35.368 32.500 -0.252 0.000 1.241 193 K HN 0.437 nan 8.250 nan 0.000 0.428 194 I N 1.754 122.343 120.570 0.032 0.000 2.647 194 I HA 0.317 4.487 4.170 -0.000 0.000 0.295 194 I C -1.015 175.200 176.117 0.164 0.000 1.078 194 I CA -0.741 60.653 61.300 0.156 0.000 1.048 194 I CB 2.458 40.616 38.000 0.264 0.000 1.239 194 I HN 0.521 nan 8.210 nan 0.000 0.421 195 Q N 4.770 124.693 119.800 0.205 0.000 2.271 195 Q HA 0.666 5.006 4.340 -0.000 0.000 0.268 195 Q C -2.193 173.976 176.000 0.282 0.000 1.021 195 Q CA -0.531 55.397 55.803 0.209 0.000 0.802 195 Q CB 2.869 31.708 28.738 0.169 0.000 1.282 195 Q HN 0.512 nan 8.270 nan 0.000 0.431 196 V N 3.356 123.443 119.914 0.288 0.000 2.735 196 V HA 0.472 4.592 4.120 -0.000 0.000 0.310 196 V C -1.036 175.309 176.094 0.418 0.000 1.061 196 V CA -0.666 61.849 62.300 0.358 0.000 0.913 196 V CB 1.989 33.990 31.823 0.297 0.000 1.005 196 V HN 0.825 nan 8.190 nan 0.000 0.428 197 H N 3.678 122.975 119.070 0.378 0.000 2.744 197 H HA 0.513 5.069 4.556 -0.000 0.000 0.339 197 H C -2.171 173.501 175.328 0.574 0.000 1.004 197 H CA -0.540 55.747 56.048 0.398 0.000 1.257 197 H CB 1.733 31.690 29.762 0.324 0.000 1.552 197 H HN 0.724 nan 8.280 nan 0.000 0.522 198 Y N 6.259 126.739 120.300 0.299 0.000 2.376 198 Y HA 0.231 4.781 4.550 -0.000 0.000 0.340 198 Y C -1.304 174.672 175.900 0.126 0.000 0.965 198 Y CA -0.719 57.489 58.100 0.179 0.000 1.078 198 Y CB 0.829 39.371 38.460 0.136 0.000 1.193 198 Y HN 0.686 nan 8.280 nan 0.000 0.452 199 Y N 2.371 122.269 120.300 -0.671 0.000 2.830 199 Y HA 0.383 4.933 4.550 -0.000 0.000 0.248 199 Y C -0.451 175.137 175.900 -0.520 0.000 1.119 199 Y CA -0.904 56.944 58.100 -0.420 0.000 1.164 199 Y CB -0.342 37.913 38.460 -0.341 0.000 1.237 199 Y HN 0.544 nan 8.280 nan 0.000 0.598 200 E N 2.846 122.480 120.200 -0.942 0.000 2.159 200 E HA 0.021 4.371 4.350 -0.000 0.000 0.272 200 E C -0.325 176.063 176.600 -0.354 0.000 1.138 200 E CA 0.247 56.145 56.400 -0.838 0.000 0.915 200 E CB 0.027 29.397 29.700 -0.550 0.000 1.028 200 E HN 0.420 nan 8.360 nan 0.000 0.423 201 D N 2.895 123.092 120.400 -0.339 0.000 2.723 201 D HA -0.186 4.454 4.640 -0.000 0.000 0.236 201 D C -0.096 176.188 176.300 -0.025 0.000 1.138 201 D CA 1.438 55.355 54.000 -0.139 0.000 0.676 201 D CB -1.154 39.587 40.800 -0.097 0.000 1.069 201 D HN 0.723 nan 8.370 nan 0.000 0.430 202 G N -0.327 108.474 108.800 0.003 0.000 2.325 202 G HA2 0.406 4.366 3.960 -0.000 0.000 0.295 202 G HA3 0.406 4.366 3.960 -0.000 0.000 0.295 202 G C -1.691 173.304 174.900 0.158 0.000 1.274 202 G CA -0.361 44.792 45.100 0.089 0.000 0.857 202 G HN 0.193 nan 8.290 nan 0.000 0.499 203 N N -0.550 118.272 118.700 0.204 0.000 2.629 203 N HA 0.511 5.251 4.740 -0.000 0.000 0.277 203 N C -1.579 174.099 175.510 0.280 0.000 1.188 203 N CA -0.253 52.976 53.050 0.298 0.000 0.835 203 N CB 1.732 40.349 38.487 0.216 0.000 1.420 203 N HN 0.537 nan 8.380 nan 0.000 0.542 204 V N 3.327 123.467 119.914 0.376 0.000 2.540 204 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 204 V C -0.510 175.793 176.094 0.347 0.000 1.035 204 V CA -0.543 61.931 62.300 0.290 0.000 0.873 204 V CB 1.815 33.786 31.823 0.247 0.000 0.992 204 V HN 0.548 nan 8.190 nan 0.000 0.428 205 Q N 3.302 123.237 119.800 0.225 0.000 2.331 205 Q HA 0.552 4.892 4.340 -0.000 0.000 0.272 205 Q C -1.451 174.637 176.000 0.146 0.000 1.062 205 Q CA -0.928 55.004 55.803 0.215 0.000 0.806 205 Q CB 3.218 32.038 28.738 0.138 0.000 1.312 205 Q HN 0.609 nan 8.270 nan 0.000 0.431 206 L N 2.657 123.981 121.223 0.168 0.000 2.276 206 L HA 0.493 4.833 4.340 -0.000 0.000 0.286 206 L C -1.374 175.573 176.870 0.129 0.000 1.061 206 L CA -0.241 54.678 54.840 0.131 0.000 0.807 206 L CB 1.311 43.477 42.059 0.178 0.000 1.177 206 L HN 0.422 nan 8.230 nan 0.000 0.429 207 V N 4.724 124.693 119.914 0.093 0.000 2.483 207 V HA 0.732 4.852 4.120 -0.000 0.000 0.297 207 V C -0.317 175.838 176.094 0.102 0.000 1.027 207 V CA -0.315 62.042 62.300 0.095 0.000 0.855 207 V CB 1.550 33.412 31.823 0.065 0.000 0.995 207 V HN 0.876 nan 8.190 nan 0.000 0.424 208 S N 3.436 119.220 115.700 0.139 0.000 2.556 208 S HA 0.877 5.347 4.470 -0.000 0.000 0.271 208 S C -1.368 173.370 174.600 0.229 0.000 1.135 208 S CA -0.509 57.788 58.200 0.163 0.000 0.858 208 S CB 1.643 64.955 63.200 0.187 0.000 1.114 208 S HN 1.246 nan 8.310 nan 0.000 0.468 209 H N 0.453 119.564 119.070 0.069 0.000 3.037 209 H HA 0.724 5.280 4.556 -0.000 0.000 0.336 209 H C -1.424 173.806 175.328 -0.164 0.000 1.323 209 H CA -0.886 55.117 56.048 -0.075 0.000 1.159 209 H CB 1.245 30.930 29.762 -0.128 0.000 1.882 209 H HN 0.602 nan 8.280 nan 0.000 0.535 210 K N 1.576 121.760 120.400 -0.361 0.000 2.501 210 K HA 0.284 4.604 4.320 -0.000 0.000 0.252 210 K C -1.611 174.821 176.600 -0.280 0.000 0.934 210 K CA -0.843 55.196 56.287 -0.413 0.000 0.797 210 K CB 1.713 33.830 32.500 -0.639 0.000 1.270 210 K HN 0.714 nan 8.250 nan 0.000 0.431 211 D N 4.015 124.304 120.400 -0.185 0.000 2.210 211 D HA 0.318 4.957 4.640 -0.000 0.000 0.249 211 D C -0.046 176.126 176.300 -0.212 0.000 1.078 211 D CA -0.194 53.699 54.000 -0.179 0.000 0.875 211 D CB 1.143 41.883 40.800 -0.100 0.000 1.175 211 D HN 0.336 nan 8.370 nan 0.000 0.440 212 I N 1.499 121.894 120.570 -0.291 0.000 2.441 212 I HA 0.281 4.451 4.170 -0.000 0.000 0.295 212 I C -0.004 175.991 176.117 -0.203 0.000 0.994 212 I CA -0.573 60.578 61.300 -0.249 0.000 1.144 212 I CB 1.687 39.460 38.000 -0.378 0.000 1.314 212 I HN 0.262 nan 8.210 nan 0.000 0.445 213 Q N 4.479 124.218 119.800 -0.102 0.000 2.304 213 Q HA 0.502 4.842 4.340 -0.000 0.000 0.270 213 Q C -1.846 174.145 176.000 -0.015 0.000 1.035 213 Q CA -0.367 55.392 55.803 -0.073 0.000 0.781 213 Q CB 2.506 31.208 28.738 -0.059 0.000 1.261 213 Q HN 0.687 nan 8.270 nan 0.000 0.444 214 D N 0.489 120.889 120.400 -0.000 0.000 2.838 214 D HA 0.531 5.171 4.640 -0.000 0.000 0.334 214 D C -1.749 174.582 176.300 0.053 0.000 1.315 214 D CA 0.006 54.035 54.000 0.048 0.000 0.917 214 D CB 2.022 42.886 40.800 0.107 0.000 1.435 214 D HN 0.545 nan 8.370 nan 0.000 0.517 215 S N -0.726 115.026 115.700 0.087 0.000 2.537 215 S HA 0.748 5.218 4.470 -0.000 0.000 0.270 215 S C -1.026 173.662 174.600 0.146 0.000 1.142 215 S CA -0.663 57.601 58.200 0.106 0.000 0.870 215 S CB 1.115 64.363 63.200 0.080 0.000 1.112 215 S HN 0.776 nan 8.310 nan 0.000 0.466 216 V N -0.834 119.198 119.914 0.197 0.000 2.962 216 V HA 0.649 4.769 4.120 -0.000 0.000 0.313 216 V C -0.703 175.517 176.094 0.210 0.000 1.099 216 V CA -1.113 61.322 62.300 0.226 0.000 0.971 216 V CB 1.691 33.723 31.823 0.348 0.000 1.028 216 V HN 0.923 nan 8.190 nan 0.000 0.430 217 Q N 1.200 121.096 119.800 0.161 0.000 2.337 217 Q HA 0.418 4.758 4.340 -0.000 0.000 0.270 217 Q C -0.395 175.698 176.000 0.154 0.000 1.002 217 Q CA 0.167 56.048 55.803 0.130 0.000 0.888 217 Q CB 2.004 30.794 28.738 0.086 0.000 1.222 217 Q HN 0.773 nan 8.270 nan 0.000 0.400 218 V N 2.100 122.104 119.914 0.150 0.000 2.547 218 V HA 0.537 4.657 4.120 -0.000 0.000 0.299 218 V C -0.165 176.017 176.094 0.147 0.000 1.040 218 V CA 0.177 62.581 62.300 0.174 0.000 0.913 218 V CB 1.924 33.860 31.823 0.189 0.000 0.992 218 V HN 0.919 nan 8.190 nan 0.000 0.449 219 S N 2.839 118.637 115.700 0.163 0.000 4.019 219 S HA 0.352 4.822 4.470 -0.000 0.000 0.199 219 S C 0.099 174.783 174.600 0.141 0.000 1.177 219 S CA 0.283 58.550 58.200 0.111 0.000 1.478 219 S CB 0.749 63.961 63.200 0.021 0.000 1.580 219 S HN 0.919 nan 8.310 nan 0.000 0.766 220 S N 2.045 117.729 115.700 -0.027 0.000 2.593 220 S HA 0.108 4.578 4.470 -0.000 0.000 0.269 220 S C 0.965 175.243 174.600 -0.538 0.000 1.334 220 S CA 0.149 58.262 58.200 -0.146 0.000 1.015 220 S CB 0.244 63.351 63.200 -0.155 0.000 0.912 220 S HN 0.610 nan 8.310 nan 0.000 0.541 221 D N 3.284 123.175 120.400 -0.848 0.000 2.106 221 D HA -0.166 4.474 4.640 -0.000 0.000 0.191 221 D C 1.937 177.648 176.300 -0.982 0.000 0.997 221 D CA 1.789 54.799 54.000 -1.649 0.000 0.834 221 D CB -1.068 38.967 40.800 -1.275 0.000 0.956 221 D HN 0.344 nan 8.370 nan 0.000 0.448 222 V N 0.639 120.211 119.914 -0.571 0.000 2.295 222 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 222 V C 2.789 178.674 176.094 -0.348 0.000 1.049 222 V CA 2.052 64.120 62.300 -0.387 0.000 1.024 222 V CB -0.865 30.806 31.823 -0.253 0.000 0.648 222 V HN 0.187 nan 8.190 nan 0.000 0.447 223 Q N 0.185 119.799 119.800 -0.311 0.000 2.167 223 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 223 Q C 2.134 177.962 176.000 -0.287 0.000 0.970 223 Q CA 2.336 57.999 55.803 -0.234 0.000 0.855 223 Q CB -0.587 28.055 28.738 -0.159 0.000 0.911 223 Q HN 0.678 nan 8.270 nan 0.000 0.438 224 T N 0.066 114.367 114.554 -0.423 0.000 2.770 224 T HA -0.050 4.300 4.350 -0.000 0.000 0.263 224 T C 1.767 175.999 174.700 -0.780 0.000 1.039 224 T CA 1.233 63.003 62.100 -0.550 0.000 1.142 224 T CB -0.686 67.869 68.868 -0.521 0.000 0.868 224 T HN 0.440 nan 8.240 nan 0.000 0.435 225 A N 2.216 124.619 122.820 -0.696 0.000 1.903 225 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 225 A C 2.243 179.638 177.584 -0.314 0.000 1.191 225 A CA 2.148 53.884 52.037 -0.501 0.000 0.638 225 A CB -0.637 18.146 19.000 -0.361 0.000 0.823 225 A HN 0.509 nan 8.150 nan 0.000 0.451 226 K N -0.739 119.509 120.400 -0.254 0.000 2.063 226 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 226 K C 2.047 178.575 176.600 -0.120 0.000 1.048 226 K CA 1.444 57.639 56.287 -0.155 0.000 0.928 226 K CB -0.180 32.245 32.500 -0.124 0.000 0.713 226 K HN 0.468 nan 8.250 nan 0.000 0.442 227 E N 0.505 120.626 120.200 -0.131 0.000 2.051 227 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 227 E C 2.020 178.675 176.600 0.091 0.000 0.991 227 E CA 1.289 57.678 56.400 -0.018 0.000 0.799 227 E CB -0.338 29.365 29.700 0.006 0.000 0.748 227 E HN 0.383 nan 8.360 nan 0.000 0.449 228 F N 0.255 120.058 119.950 -0.244 0.000 2.095 228 F HA -0.216 4.311 4.527 0.000 0.000 0.298 228 F C 2.433 178.029 175.800 -0.341 0.000 1.104 228 F CA 0.120 57.879 58.000 -0.402 0.000 1.232 228 F CB -0.180 38.295 39.000 -0.875 0.000 0.987 228 F HN 0.023 nan 8.300 nan 0.000 0.475 229 I N 0.648 121.138 120.570 -0.133 0.000 2.315 229 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 229 I C 2.211 178.143 176.117 -0.309 0.000 1.117 229 I CA 1.409 62.527 61.300 -0.304 0.000 1.404 229 I CB -0.618 37.250 38.000 -0.221 0.000 1.071 229 I HN -0.067 nan 8.210 nan 0.000 0.419 230 K N 0.651 120.961 120.400 -0.149 0.000 2.057 230 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 230 K C 2.006 178.546 176.600 -0.100 0.000 1.049 230 K CA 1.397 57.628 56.287 -0.092 0.000 0.931 230 K CB -0.080 32.404 32.500 -0.027 0.000 0.714 230 K HN 0.098 nan 8.250 nan 0.000 0.440 231 I N 1.249 121.766 120.570 -0.087 0.000 2.179 231 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 231 I C 2.262 178.206 176.117 -0.288 0.000 1.088 231 I CA 1.476 62.730 61.300 -0.077 0.000 1.357 231 I CB -0.924 37.093 38.000 0.028 0.000 1.051 231 I HN 0.242 nan 8.210 nan 0.000 0.409 232 I N 0.640 120.833 120.570 -0.630 0.000 2.163 232 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 232 I C 2.649 178.520 176.117 -0.410 0.000 1.085 232 I CA 1.661 62.372 61.300 -0.982 0.000 1.347 232 I CB -0.409 36.882 38.000 -1.182 0.000 1.044 232 I HN 0.341 nan 8.210 nan 0.000 0.408 233 E N 1.232 121.184 120.200 -0.412 0.000 2.051 233 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 233 E C 1.945 178.584 176.600 0.064 0.000 0.991 233 E CA 1.454 57.781 56.400 -0.121 0.000 0.799 233 E CB 0.045 29.716 29.700 -0.048 0.000 0.748 233 E HN 0.418 nan 8.360 nan 0.000 0.449 234 N N 0.692 119.419 118.700 0.044 0.000 2.120 234 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 234 N C 1.637 177.250 175.510 0.173 0.000 1.024 234 N CA 1.483 54.596 53.050 0.105 0.000 0.852 234 N CB -0.559 37.978 38.487 0.084 0.000 1.003 234 N HN 0.290 nan 8.380 nan 0.000 0.424 235 A N 1.398 124.351 122.820 0.222 0.000 1.873 235 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 235 A C 2.083 179.920 177.584 0.422 0.000 1.186 235 A CA 1.331 53.578 52.037 0.351 0.000 0.616 235 A CB -0.477 18.875 19.000 0.587 0.000 0.823 235 A HN 0.329 nan 8.150 nan 0.000 0.442 236 E N -0.060 120.425 120.200 0.474 0.000 2.072 236 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 236 E C 1.757 178.593 176.600 0.394 0.000 0.985 236 E CA 1.102 57.847 56.400 0.575 0.000 0.801 236 E CB -0.264 29.799 29.700 0.604 0.000 0.750 236 E HN 0.513 nan 8.360 nan 0.000 0.452 237 N N 1.193 120.050 118.700 0.262 0.000 2.120 237 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 237 N C 1.710 177.332 175.510 0.188 0.000 1.024 237 N CA 0.986 54.144 53.050 0.178 0.000 0.852 237 N CB -0.274 38.299 38.487 0.143 0.000 1.003 237 N HN 0.290 nan 8.380 nan 0.000 0.424 238 E N -0.453 119.878 120.200 0.219 0.000 2.085 238 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 238 E C 1.800 178.559 176.600 0.265 0.000 0.994 238 E CA 0.939 57.463 56.400 0.206 0.000 0.801 238 E CB -0.158 29.662 29.700 0.199 0.000 0.743 238 E HN 0.382 nan 8.360 nan 0.000 0.453 239 Y N 1.426 121.845 120.300 0.199 0.000 2.163 239 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 239 Y C 2.089 178.119 175.900 0.217 0.000 1.136 239 Y CA 2.067 60.297 58.100 0.215 0.000 1.147 239 Y CB -0.478 38.165 38.460 0.305 0.000 0.987 239 Y HN 0.087 nan 8.280 nan 0.000 0.509 240 Q N -0.903 118.983 119.800 0.143 0.000 2.084 240 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 240 Q C 2.149 178.152 176.000 0.006 0.000 0.978 240 Q CA 2.318 58.118 55.803 -0.004 0.000 0.844 240 Q CB -0.327 28.420 28.738 0.016 0.000 0.898 240 Q HN 0.405 nan 8.270 nan 0.000 0.426 241 T N 0.707 115.295 114.554 0.058 0.000 2.746 241 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 241 T C 1.895 176.630 174.700 0.058 0.000 1.039 241 T CA 1.252 63.383 62.100 0.052 0.000 1.142 241 T CB -0.318 68.590 68.868 0.067 0.000 0.866 241 T HN 0.421 nan 8.240 nan 0.000 0.444 242 A N 0.918 123.788 122.820 0.083 0.000 1.933 242 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 242 A C 2.273 179.894 177.584 0.061 0.000 1.175 242 A CA 1.127 53.215 52.037 0.085 0.000 0.628 242 A CB -0.748 18.332 19.000 0.134 0.000 0.814 242 A HN 0.522 nan 8.150 nan 0.000 0.444 243 I N -0.384 120.195 120.570 0.014 0.000 2.179 243 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 243 I C 2.699 178.918 176.117 0.170 0.000 1.088 243 I CA 1.499 62.825 61.300 0.044 0.000 1.357 243 I CB -0.263 37.704 38.000 -0.055 0.000 1.051 243 I HN 0.230 nan 8.210 nan 0.000 0.409 244 S N 0.192 115.951 115.700 0.098 0.000 2.383 244 S HA -0.213 4.257 4.470 -0.000 0.000 0.229 244 S C 1.838 176.505 174.600 0.112 0.000 1.030 244 S CA 1.376 59.629 58.200 0.088 0.000 1.002 244 S CB -0.297 62.909 63.200 0.010 0.000 0.829 244 S HN 0.470 nan 8.310 nan 0.000 0.467 245 E N 1.064 121.313 120.200 0.082 0.000 2.106 245 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 245 E C 1.768 178.410 176.600 0.070 0.000 0.984 245 E CA 0.816 57.257 56.400 0.068 0.000 0.806 245 E CB -0.155 29.576 29.700 0.053 0.000 0.750 245 E HN 0.366 nan 8.360 nan 0.000 0.458 246 N N 0.307 119.049 118.700 0.069 0.000 2.142 246 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 246 N C 1.582 177.090 175.510 -0.004 0.000 1.023 246 N CA 1.009 54.068 53.050 0.015 0.000 0.852 246 N CB -0.458 38.011 38.487 -0.030 0.000 0.998 246 N HN 0.239 nan 8.380 nan 0.000 0.424 247 Y N 1.325 121.617 120.300 -0.014 0.000 2.128 247 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 247 Y C 2.746 178.635 175.900 -0.018 0.000 1.154 247 Y CA 1.678 59.763 58.100 -0.025 0.000 1.149 247 Y CB -0.193 38.243 38.460 -0.039 0.000 0.976 247 Y HN 0.101 nan 8.280 nan 0.000 0.505 248 Q N -0.343 119.549 119.800 0.153 0.000 2.079 248 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 248 Q C 2.120 178.159 176.000 0.065 0.000 0.974 248 Q CA 2.390 58.247 55.803 0.089 0.000 0.840 248 Q CB -0.455 28.321 28.738 0.063 0.000 0.898 248 Q HN 0.345 nan 8.270 nan 0.000 0.430 249 T N 0.309 114.893 114.554 0.051 0.000 2.777 249 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 249 T C 1.713 176.436 174.700 0.037 0.000 1.040 249 T CA 1.580 63.702 62.100 0.037 0.000 1.141 249 T CB -0.195 68.688 68.868 0.026 0.000 0.868 249 T HN 0.293 nan 8.240 nan 0.000 0.444 250 M N 1.072 120.682 119.600 0.018 0.000 2.149 250 M HA -0.098 4.382 4.480 -0.000 0.000 0.261 250 M C 2.545 178.891 176.300 0.077 0.000 1.064 250 M CA 1.278 56.588 55.300 0.016 0.000 1.102 250 M CB -0.359 32.200 32.600 -0.069 0.000 1.369 250 M HN 0.163 nan 8.290 nan 0.000 0.408 251 S N 0.048 115.793 115.700 0.074 0.000 2.377 251 S HA -0.086 4.384 4.470 -0.000 0.000 0.223 251 S C 1.303 175.990 174.600 0.146 0.000 1.030 251 S CA 1.057 59.323 58.200 0.110 0.000 0.970 251 S CB -0.216 63.029 63.200 0.074 0.000 0.830 251 S HN 0.426 nan 8.310 nan 0.000 0.473 252 D N 0.360 120.817 120.400 0.094 0.000 2.333 252 D HA 0.135 4.775 4.640 -0.000 0.000 0.208 252 D C 1.385 177.722 176.300 0.062 0.000 0.984 252 D CA 0.799 54.844 54.000 0.074 0.000 0.873 252 D CB 0.173 41.004 40.800 0.051 0.000 0.935 252 D HN 0.327 nan 8.370 nan 0.000 0.521 253 T N -1.104 113.489 114.554 0.065 0.000 3.330 253 T HA 0.020 4.370 4.350 -0.000 0.000 0.240 253 T C 1.896 176.625 174.700 0.048 0.000 0.988 253 T CA 0.458 62.584 62.100 0.043 0.000 1.253 253 T CB -0.289 68.598 68.868 0.032 0.000 1.163 253 T HN -0.096 nan 8.240 nan 0.000 0.382 254 T N 2.654 117.246 114.554 0.064 0.000 2.674 254 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 254 T C 1.630 176.389 174.700 0.099 0.000 1.039 254 T CA 1.316 63.456 62.100 0.066 0.000 1.150 254 T CB -0.515 68.390 68.868 0.061 0.000 0.864 254 T HN 0.234 nan 8.240 nan 0.000 0.427 255 F N 2.251 122.198 119.950 -0.006 0.000 2.102 255 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 255 F C 2.195 177.995 175.800 -0.000 0.000 1.105 255 F CA 1.203 59.201 58.000 -0.003 0.000 1.239 255 F CB -0.308 38.691 39.000 -0.002 0.000 0.991 255 F HN -0.040 nan 8.300 nan 0.000 0.474 256 K N 0.078 120.431 120.400 -0.077 0.000 2.074 256 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 256 K C 2.211 178.712 176.600 -0.165 0.000 1.048 256 K CA 1.388 57.576 56.287 -0.165 0.000 0.926 256 K CB -0.590 31.891 32.500 -0.032 0.000 0.713 256 K HN 0.371 nan 8.250 nan 0.000 0.444 257 A N 1.039 123.804 122.820 -0.092 0.000 2.066 257 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 257 A C 2.023 179.554 177.584 -0.089 0.000 1.157 257 A CA 0.840 52.834 52.037 -0.071 0.000 0.670 257 A CB -0.365 18.616 19.000 -0.032 0.000 0.804 257 A HN 0.141 nan 8.150 nan 0.000 0.453 258 L N -1.601 119.549 121.223 -0.122 0.000 2.056 258 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 258 L C 1.509 178.300 176.870 -0.132 0.000 1.078 258 L CA 1.029 55.804 54.840 -0.107 0.000 0.749 258 L CB -0.063 41.944 42.059 -0.086 0.000 0.901 258 L HN 0.409 nan 8.230 nan 0.000 0.433 259 R N -0.549 119.820 120.500 -0.218 0.000 2.566 259 R HA 0.326 4.666 4.340 -0.000 0.000 0.271 259 R C -0.851 175.334 176.300 -0.193 0.000 1.071 259 R CA -0.695 55.299 56.100 -0.175 0.000 0.915 259 R CB 1.548 31.753 30.300 -0.158 0.000 1.228 259 R HN -0.010 nan 8.270 nan 0.000 0.449 260 R N 2.043 122.471 120.500 -0.120 0.000 2.694 260 R HA 0.023 4.363 4.340 -0.000 0.000 0.268 260 R C 0.938 177.185 176.300 -0.088 0.000 1.061 260 R CA 0.059 56.100 56.100 -0.097 0.000 1.133 260 R CB 0.676 30.937 30.300 -0.065 0.000 1.020 260 R HN 0.661 nan 8.270 nan 0.000 0.475 261 Q N 0.579 120.338 119.800 -0.068 0.000 2.079 261 Q HA -0.002 4.338 4.340 -0.000 0.000 0.200 261 Q C 0.248 176.235 176.000 -0.021 0.000 0.974 261 Q CA 1.063 56.844 55.803 -0.037 0.000 0.840 261 Q CB 0.168 28.896 28.738 -0.018 0.000 0.898 261 Q HN 0.412 nan 8.270 nan 0.000 0.430 262 L N -0.252 120.956 121.223 -0.025 0.000 2.424 262 L HA 0.437 4.777 4.340 -0.000 0.000 0.258 262 L C -2.473 174.378 176.870 -0.033 0.000 0.995 262 L CA -2.503 52.325 54.840 -0.021 0.000 0.821 262 L CB 2.140 44.191 42.059 -0.013 0.000 1.383 262 L HN -0.143 nan 8.230 nan 0.000 0.410 263 P HA -0.012 nan 4.420 nan 0.000 0.271 263 P C 0.940 178.215 177.300 -0.041 0.000 1.238 263 P CA -0.449 62.621 63.100 -0.049 0.000 0.794 263 P CB 0.443 32.103 31.700 -0.068 0.000 0.959 264 V N -1.556 118.333 119.914 -0.042 0.000 2.568 264 V HA -0.239 3.881 4.120 -0.000 0.000 0.253 264 V C 1.801 177.877 176.094 -0.031 0.000 1.072 264 V CA 2.427 64.706 62.300 -0.034 0.000 1.084 264 V CB -2.570 29.233 31.823 -0.033 0.000 0.676 264 V HN 0.698 nan 8.190 nan 0.000 0.469 265 T N -2.513 112.019 114.554 -0.037 0.000 3.025 265 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 265 T C 1.285 175.970 174.700 -0.025 0.000 1.126 265 T CA 0.903 62.984 62.100 -0.032 0.000 1.105 265 T CB -0.631 68.213 68.868 -0.041 0.000 0.884 265 T HN 0.624 nan 8.240 nan 0.000 0.522 266 R N 0.183 120.668 120.500 -0.024 0.000 3.758 266 R HA -0.130 4.210 4.340 -0.000 0.000 0.299 266 R C -0.096 176.197 176.300 -0.012 0.000 1.182 266 R CA 1.001 57.092 56.100 -0.016 0.000 0.809 266 R CB -2.612 27.681 30.300 -0.012 0.000 1.249 266 R HN 0.579 nan 8.270 nan 0.000 0.497 267 T N -0.655 113.888 114.554 -0.017 0.000 2.896 267 T HA 0.400 4.750 4.350 -0.000 0.000 0.297 267 T C -0.430 174.261 174.700 -0.015 0.000 1.108 267 T CA -0.895 61.199 62.100 -0.010 0.000 1.004 267 T CB 1.453 70.315 68.868 -0.011 0.000 1.159 267 T HN 0.099 nan 8.240 nan 0.000 0.499 268 K N 1.935 122.338 120.400 0.005 0.000 2.286 268 K HA 0.264 4.584 4.320 -0.000 0.000 0.256 268 K C 0.332 176.913 176.600 -0.031 0.000 0.999 268 K CA -0.192 56.104 56.287 0.014 0.000 0.908 268 K CB 0.353 32.894 32.500 0.069 0.000 0.981 268 K HN 0.509 nan 8.250 nan 0.000 0.500 269 I N 1.590 122.105 120.570 -0.092 0.000 2.648 269 I HA -0.127 4.043 4.170 -0.000 0.000 0.284 269 I C 0.629 176.603 176.117 -0.238 0.000 1.153 269 I CA 0.150 61.270 61.300 -0.299 0.000 1.426 269 I CB 0.240 37.821 38.000 -0.698 0.000 1.381 269 I HN 0.514 nan 8.210 nan 0.000 0.571 270 D N 5.921 126.196 120.400 -0.208 0.000 2.441 270 D HA 0.055 4.695 4.640 -0.000 0.000 0.221 270 D C 0.473 176.709 176.300 -0.107 0.000 1.156 270 D CA -0.220 53.734 54.000 -0.076 0.000 0.896 270 D CB 0.395 41.169 40.800 -0.044 0.000 1.028 270 D HN 0.330 nan 8.370 nan 0.000 0.509 271 W N 2.744 124.043 121.300 -0.001 0.000 2.402 271 W HA -0.104 4.556 4.660 -0.000 0.000 0.286 271 W C 1.786 178.305 176.519 -0.000 0.000 1.221 271 W CA 0.163 57.507 57.345 -0.001 0.000 1.257 271 W CB -0.169 29.291 29.460 0.000 0.000 1.120 271 W HN 0.395 nan 8.180 nan 0.000 0.551 272 N N 0.530 119.342 118.700 0.187 0.000 2.166 272 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 272 N C 1.538 177.083 175.510 0.057 0.000 1.019 272 N CA 1.486 54.602 53.050 0.109 0.000 0.856 272 N CB -0.790 37.744 38.487 0.078 0.000 0.993 272 N HN 0.229 nan 8.380 nan 0.000 0.426 273 K N 0.557 120.969 120.400 0.020 0.000 2.026 273 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 273 K C 1.887 178.469 176.600 -0.031 0.000 1.048 273 K CA 0.824 57.102 56.287 -0.016 0.000 0.929 273 K CB -0.229 32.244 32.500 -0.045 0.000 0.713 273 K HN -0.020 nan 8.250 nan 0.000 0.439 274 I N 1.237 121.769 120.570 -0.065 0.000 2.454 274 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 274 I C 1.569 177.684 176.117 -0.002 0.000 1.156 274 I CA 1.185 62.432 61.300 -0.089 0.000 1.433 274 I CB 0.096 37.961 38.000 -0.225 0.000 1.082 274 I HN 0.203 nan 8.210 nan 0.000 0.432 275 L N -0.994 120.257 121.223 0.046 0.000 2.509 275 L HA 0.060 4.400 4.340 -0.000 0.000 0.222 275 L C 1.432 178.324 176.870 0.035 0.000 1.123 275 L CA -0.181 54.698 54.840 0.064 0.000 0.856 275 L CB -0.475 41.641 42.059 0.095 0.000 0.985 275 L HN 0.033 nan 8.230 nan 0.000 0.456 276 S N 0.000 115.712 115.700 0.020 0.000 2.498 276 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 276 S CA 0.000 58.207 58.200 0.011 0.000 1.107 276 S CB 0.000 63.202 63.200 0.003 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517