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_D 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 -0.021 0.000 1.182 8 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 8 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 9 S N 1.254 116.940 115.700 -0.024 0.000 2.632 9 S HA 0.394 4.864 4.470 -0.001 0.000 0.267 9 S C 0.585 175.169 174.600 -0.027 0.000 1.276 9 S CA -0.185 58.001 58.200 -0.023 0.000 0.998 9 S CB 1.468 64.655 63.200 -0.022 0.000 0.953 9 S HN 0.701 nan 8.310 nan 0.000 0.547 10 D N 0.866 121.252 120.400 -0.023 0.000 2.144 10 D HA -0.064 4.575 4.640 -0.001 0.000 0.199 10 D C 1.806 178.088 176.300 -0.029 0.000 0.984 10 D CA 1.446 55.432 54.000 -0.024 0.000 0.834 10 D CB -0.191 40.598 40.800 -0.018 0.000 0.955 10 D HN 0.777 nan 8.370 nan 0.000 0.465 11 E N 0.091 120.275 120.200 -0.027 0.000 2.072 11 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 11 E C 1.864 178.439 176.600 -0.041 0.000 0.985 11 E CA 0.862 57.244 56.400 -0.030 0.000 0.801 11 E CB 0.052 29.736 29.700 -0.026 0.000 0.750 11 E HN 0.143 nan 8.360 nan 0.000 0.452 12 E N 1.501 121.674 120.200 -0.044 0.000 2.106 12 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 12 E C 1.635 178.189 176.600 -0.077 0.000 0.984 12 E CA 1.289 57.655 56.400 -0.057 0.000 0.806 12 E CB 0.098 29.768 29.700 -0.049 0.000 0.750 12 E HN 0.064 nan 8.360 nan 0.000 0.458 13 K N -0.329 120.031 120.400 -0.066 0.000 2.026 13 K HA -0.087 4.233 4.320 -0.001 0.000 0.208 13 K C 2.140 178.683 176.600 -0.095 0.000 1.048 13 K CA 1.339 57.580 56.287 -0.078 0.000 0.929 13 K CB -0.331 32.137 32.500 -0.052 0.000 0.713 13 K HN 0.085 nan 8.250 nan 0.000 0.439 14 V N 1.659 121.530 119.914 -0.072 0.000 2.667 14 V HA -0.167 3.953 4.120 -0.001 0.000 0.252 14 V C 2.382 178.426 176.094 -0.083 0.000 1.065 14 V CA 1.268 63.525 62.300 -0.070 0.000 1.083 14 V CB -0.342 31.456 31.823 -0.040 0.000 0.692 14 V HN 0.265 nan 8.190 nan 0.000 0.468 15 R N -0.110 120.341 120.500 -0.081 0.000 2.081 15 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 15 R C 2.200 178.402 176.300 -0.163 0.000 1.131 15 R CA 2.241 58.290 56.100 -0.085 0.000 0.960 15 R CB -0.377 29.878 30.300 -0.076 0.000 0.856 15 R HN 0.532 nan 8.270 nan 0.000 0.436 16 I N 0.857 121.289 120.570 -0.230 0.000 2.226 16 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 16 I C 2.612 178.401 176.117 -0.546 0.000 1.100 16 I CA 1.269 62.303 61.300 -0.443 0.000 1.374 16 I CB -0.381 37.350 38.000 -0.449 0.000 1.057 16 I HN 0.306 nan 8.210 nan 0.000 0.413 17 A N 0.788 123.428 122.820 -0.299 0.000 1.877 17 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 17 A C 2.560 180.058 177.584 -0.144 0.000 1.186 17 A CA 1.964 53.898 52.037 -0.171 0.000 0.620 17 A CB -0.923 18.011 19.000 -0.110 0.000 0.822 17 A HN 0.429 nan 8.150 nan 0.000 0.443 18 A N -0.184 122.539 122.820 -0.162 0.000 1.908 18 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 18 A C 2.148 179.635 177.584 -0.162 0.000 1.181 18 A CA 2.148 54.077 52.037 -0.180 0.000 0.627 18 A CB -0.525 18.398 19.000 -0.128 0.000 0.818 18 A HN 0.589 nan 8.150 nan 0.000 0.445 19 K N -1.464 118.825 120.400 -0.186 0.000 2.032 19 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 19 K C 1.736 178.235 176.600 -0.168 0.000 1.048 19 K CA 1.826 57.967 56.287 -0.244 0.000 0.927 19 K CB -0.367 32.006 32.500 -0.211 0.000 0.712 19 K HN 0.310 nan 8.250 nan 0.000 0.441 20 F N 1.556 121.439 119.950 -0.112 0.000 2.069 20 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 20 F C 2.252 177.991 175.800 -0.102 0.000 1.113 20 F CA 0.910 58.874 58.000 -0.061 0.000 1.214 20 F CB -0.832 38.127 39.000 -0.069 0.000 0.978 20 F HN 0.028 nan 8.300 nan 0.000 0.474 21 I N -0.091 120.516 120.570 0.062 0.000 2.208 21 I HA -0.327 3.842 4.170 -0.001 0.000 0.245 21 I C 2.349 178.470 176.117 0.006 0.000 1.097 21 I CA 1.998 63.268 61.300 -0.051 0.000 1.363 21 I CB -0.764 37.205 38.000 -0.052 0.000 1.051 21 I HN 0.229 nan 8.210 nan 0.000 0.413 22 T N -3.416 111.133 114.554 -0.009 0.000 3.085 22 T HA -0.112 4.237 4.350 -0.001 0.000 0.263 22 T C 1.196 176.007 174.700 0.185 0.000 1.127 22 T CA 0.903 63.065 62.100 0.102 0.000 1.103 22 T CB -0.586 68.246 68.868 -0.060 0.000 0.921 22 T HN 0.493 nan 8.240 nan 0.000 0.510 23 H N 0.675 119.866 119.070 0.202 0.000 2.520 23 H HA 0.645 5.201 4.556 -0.001 0.000 0.284 23 H C 1.050 176.455 175.328 0.129 0.000 1.037 23 H CA -0.612 55.536 56.048 0.167 0.000 1.168 23 H CB 0.208 30.050 29.762 0.133 0.000 1.497 23 H HN 0.474 nan 8.280 nan 0.000 0.547 24 A N 2.911 125.869 122.820 0.230 0.000 2.546 24 A HA 0.110 4.430 4.320 -0.001 0.000 0.243 24 A C -1.894 175.842 177.584 0.254 0.000 1.063 24 A CA -1.050 51.056 52.037 0.114 0.000 0.757 24 A CB 0.078 19.025 19.000 -0.088 0.000 0.991 24 A HN 0.160 nan 8.150 nan 0.000 0.503 25 P HA 0.253 nan 4.420 nan 0.000 0.273 25 P C -2.750 174.676 177.300 0.209 0.000 1.250 25 P CA -1.472 61.698 63.100 0.117 0.000 0.793 25 P CB -0.609 31.066 31.700 -0.042 0.000 1.011 26 P HA 0.109 nan 4.420 nan 0.000 0.271 26 P C 0.993 178.219 177.300 -0.123 0.000 1.216 26 P CA 0.988 64.225 63.100 0.229 0.000 0.771 26 P CB -0.095 31.851 31.700 0.410 0.000 0.864 27 G N 2.564 111.001 108.800 -0.605 0.000 2.184 27 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.264 27 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.264 27 G C 0.399 175.042 174.900 -0.428 0.000 0.975 27 G CA 0.081 44.399 45.100 -1.303 0.000 0.642 27 G HN 0.605 nan 8.290 nan 0.000 0.536 28 E N -1.004 119.112 120.200 -0.140 0.000 2.734 28 E HA 0.361 4.710 4.350 -0.001 0.000 0.211 28 E C 1.262 177.837 176.600 -0.041 0.000 0.991 28 E CA -0.689 55.667 56.400 -0.074 0.000 1.065 28 E CB 0.173 29.827 29.700 -0.078 0.000 1.047 28 E HN 0.391 nan 8.360 nan 0.000 0.470 29 F N 2.256 122.121 119.950 -0.141 0.000 2.126 29 F HA -0.245 4.282 4.527 -0.001 0.000 0.299 29 F C 1.605 177.348 175.800 -0.094 0.000 1.096 29 F CA 1.731 59.592 58.000 -0.232 0.000 1.255 29 F CB 0.131 38.927 39.000 -0.340 0.000 0.997 29 F HN 0.024 nan 8.300 nan 0.000 0.479 30 N N 0.567 119.301 118.700 0.057 0.000 2.142 30 N HA -0.147 4.592 4.740 -0.001 0.000 0.186 30 N C 1.643 177.141 175.510 -0.020 0.000 1.023 30 N CA 1.548 54.621 53.050 0.039 0.000 0.852 30 N CB -0.518 38.017 38.487 0.080 0.000 0.998 30 N HN 0.323 nan 8.380 nan 0.000 0.424 31 E N 0.245 120.413 120.200 -0.054 0.000 2.051 31 E HA -0.052 4.298 4.350 -0.001 0.000 0.192 31 E C 2.067 178.596 176.600 -0.118 0.000 0.991 31 E CA 0.502 56.862 56.400 -0.066 0.000 0.799 31 E CB -0.403 29.258 29.700 -0.065 0.000 0.748 31 E HN 0.063 nan 8.360 nan 0.000 0.449 32 V N 0.556 120.361 119.914 -0.182 0.000 2.307 32 V HA -0.202 3.918 4.120 -0.001 0.000 0.245 32 V C 1.963 177.914 176.094 -0.239 0.000 1.045 32 V CA 1.641 63.808 62.300 -0.222 0.000 1.024 32 V CB -0.512 31.162 31.823 -0.249 0.000 0.651 32 V HN 0.231 nan 8.190 nan 0.000 0.449 33 F N 1.893 121.541 119.950 -0.504 0.000 2.091 33 F HA -0.249 4.278 4.527 -0.001 0.000 0.299 33 F C 2.360 178.047 175.800 -0.188 0.000 1.103 33 F CA 2.163 59.916 58.000 -0.412 0.000 1.228 33 F CB -0.429 38.250 39.000 -0.535 0.000 0.984 33 F HN 0.183 nan 8.300 nan 0.000 0.477 34 N N 0.670 119.278 118.700 -0.153 0.000 2.120 34 N HA -0.172 4.568 4.740 -0.001 0.000 0.188 34 N C 1.479 176.858 175.510 -0.219 0.000 1.024 34 N CA 1.569 54.509 53.050 -0.183 0.000 0.852 34 N CB -0.657 37.814 38.487 -0.026 0.000 1.003 34 N HN 0.361 nan 8.380 nan 0.000 0.424 35 D N 0.609 120.903 120.400 -0.177 0.000 2.092 35 D HA -0.104 4.535 4.640 -0.001 0.000 0.193 35 D C 2.132 178.333 176.300 -0.166 0.000 0.994 35 D CA 0.740 54.650 54.000 -0.151 0.000 0.828 35 D CB -0.489 40.224 40.800 -0.144 0.000 0.963 35 D HN 0.003 nan 8.370 nan 0.000 0.450 36 V N 0.956 120.749 119.914 -0.202 0.000 2.343 36 V HA -0.215 3.904 4.120 -0.001 0.000 0.247 36 V C 2.566 178.520 176.094 -0.233 0.000 1.051 36 V CA 1.570 63.777 62.300 -0.155 0.000 1.036 36 V CB -0.466 31.276 31.823 -0.135 0.000 0.654 36 V HN 0.170 nan 8.190 nan 0.000 0.451 37 R N -0.065 120.181 120.500 -0.425 0.000 2.091 37 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 37 R C 2.239 178.418 176.300 -0.200 0.000 1.136 37 R CA 1.689 57.553 56.100 -0.393 0.000 0.959 37 R CB -0.255 29.693 30.300 -0.586 0.000 0.856 37 R HN 0.466 nan 8.270 nan 0.000 0.437 38 L N 0.520 121.643 121.223 -0.166 0.000 2.109 38 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 38 L C 2.418 179.245 176.870 -0.072 0.000 1.086 38 L CA 0.798 55.580 54.840 -0.097 0.000 0.760 38 L CB -0.306 41.705 42.059 -0.080 0.000 0.910 38 L HN 0.244 nan 8.230 nan 0.000 0.437 39 L N -0.702 120.477 121.223 -0.072 0.000 2.056 39 L HA -0.212 4.128 4.340 -0.001 0.000 0.207 39 L C 2.485 179.334 176.870 -0.036 0.000 1.078 39 L CA 0.786 55.602 54.840 -0.039 0.000 0.749 39 L CB -0.358 41.693 42.059 -0.013 0.000 0.901 39 L HN 0.214 nan 8.230 nan 0.000 0.433 40 L N 0.273 121.463 121.223 -0.054 0.000 2.109 40 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 40 L C 1.094 177.939 176.870 -0.042 0.000 1.086 40 L CA 1.074 55.885 54.840 -0.049 0.000 0.760 40 L CB -0.537 41.483 42.059 -0.065 0.000 0.910 40 L HN 0.422 nan 8.230 nan 0.000 0.437 41 N N 1.226 119.896 118.700 -0.049 0.000 2.725 41 N HA -0.278 4.462 4.740 -0.001 0.000 0.251 41 N C -0.701 174.794 175.510 -0.026 0.000 1.031 41 N CA 0.906 53.934 53.050 -0.036 0.000 0.720 41 N CB -1.565 36.906 38.487 -0.028 0.000 0.930 41 N HN 0.596 nan 8.380 nan 0.000 0.543 42 N N 0.226 118.910 118.700 -0.026 0.000 2.976 42 N HA 0.138 4.878 4.740 -0.001 0.000 0.220 42 N C -0.275 175.234 175.510 -0.002 0.000 1.428 42 N CA -0.386 52.657 53.050 -0.012 0.000 0.748 42 N CB 0.570 39.050 38.487 -0.012 0.000 1.484 42 N HN 0.000 nan 8.380 nan 0.000 0.578 43 D N 1.044 121.450 120.400 0.009 0.000 2.149 43 D HA -0.101 4.538 4.640 -0.001 0.000 0.198 43 D C 1.187 177.515 176.300 0.047 0.000 0.990 43 D CA 1.309 55.329 54.000 0.034 0.000 0.839 43 D CB 0.255 41.080 40.800 0.041 0.000 0.948 43 D HN 0.627 nan 8.370 nan 0.000 0.460 44 N N -0.122 118.598 118.700 0.033 0.000 2.084 44 N HA -0.134 4.605 4.740 -0.001 0.000 0.190 44 N C 1.728 177.258 175.510 0.033 0.000 1.030 44 N CA 0.422 53.492 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 0.025 nan 8.380 nan 0.000 0.423 45 L N 0.948 122.182 121.223 0.019 0.000 2.042 45 L HA -0.075 4.265 4.340 -0.001 0.000 0.210 45 L C 1.940 178.820 176.870 0.017 0.000 1.076 45 L CA 1.328 56.175 54.840 0.012 0.000 0.749 45 L CB -0.707 41.350 42.059 -0.003 0.000 0.893 45 L HN 0.188 nan 8.230 nan 0.000 0.432 46 L N -0.352 120.884 121.223 0.023 0.000 2.017 46 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 46 L C 2.754 179.673 176.870 0.081 0.000 1.073 46 L CA 2.003 56.865 54.840 0.037 0.000 0.745 46 L CB -0.717 41.371 42.059 0.048 0.000 0.894 46 L HN 0.324 nan 8.230 nan 0.000 0.432 47 R N -0.007 120.561 120.500 0.113 0.000 2.083 47 R HA -0.203 4.136 4.340 -0.001 0.000 0.237 47 R C 2.335 178.694 176.300 0.098 0.000 1.137 47 R CA 1.948 58.134 56.100 0.143 0.000 0.951 47 R CB -0.587 29.786 30.300 0.121 0.000 0.851 47 R HN 0.617 nan 8.270 nan 0.000 0.434 48 E N -0.973 119.266 120.200 0.065 0.000 2.299 48 E HA -0.039 4.310 4.350 -0.001 0.000 0.193 48 E C 1.153 177.783 176.600 0.049 0.000 0.998 48 E CA 1.364 57.795 56.400 0.053 0.000 0.851 48 E CB 0.092 29.814 29.700 0.038 0.000 0.795 48 E HN 0.465 nan 8.360 nan 0.000 0.492 49 G N -0.195 108.628 108.800 0.038 0.000 3.062 49 G HA2 0.356 4.316 3.960 -0.001 0.000 0.228 49 G HA3 0.356 4.316 3.960 -0.001 0.000 0.228 49 G C 0.947 175.878 174.900 0.051 0.000 1.094 49 G CA 0.382 45.508 45.100 0.044 0.000 0.782 49 G HN 0.303 nan 8.290 nan 0.000 0.541 50 A N -0.152 122.636 122.820 -0.053 0.000 2.635 50 A HA 0.738 5.057 4.320 -0.001 0.000 0.279 50 A C 1.912 179.176 177.584 -0.534 0.000 1.122 50 A CA 1.093 52.940 52.037 -0.316 0.000 0.965 50 A CB 0.035 18.873 19.000 -0.270 0.000 1.221 50 A HN 0.449 nan 8.150 nan 0.000 0.566 51 A N 0.970 123.672 122.820 -0.196 0.000 1.908 51 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 51 A C 2.002 179.462 177.584 -0.206 0.000 1.181 51 A CA 1.881 53.862 52.037 -0.093 0.000 0.627 51 A CB -1.062 17.993 19.000 0.091 0.000 0.818 51 A HN 0.871 nan 8.150 nan 0.000 0.445 52 H N -1.164 117.824 119.070 -0.137 0.000 2.456 52 H HA 0.095 4.650 4.556 -0.001 0.000 0.296 52 H C 2.006 177.234 175.328 -0.166 0.000 1.079 52 H CA 1.343 57.322 56.048 -0.114 0.000 1.322 52 H CB -0.779 28.932 29.762 -0.086 0.000 1.388 52 H HN 0.411 nan 8.280 nan 0.000 0.538 53 A N 1.130 123.386 122.820 -0.940 0.000 1.972 53 A HA -0.076 4.243 4.320 -0.001 0.000 0.219 53 A C 1.934 179.370 177.584 -0.246 0.000 1.169 53 A CA 1.168 52.824 52.037 -0.635 0.000 0.635 53 A CB -0.884 17.685 19.000 -0.720 0.000 0.810 53 A HN 0.291 nan 8.150 nan 0.000 0.446 54 F N 0.085 120.020 119.950 -0.026 0.000 2.128 54 F HA 0.072 4.599 4.527 -0.001 0.000 0.295 54 F C 2.793 178.518 175.800 -0.124 0.000 1.100 54 F CA 0.498 58.489 58.000 -0.016 0.000 1.260 54 F CB -1.131 37.853 39.000 -0.025 0.000 1.009 54 F HN 0.222 nan 8.300 nan 0.000 0.476 55 A N -0.164 122.520 122.820 -0.227 0.000 1.883 55 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 55 A C 2.246 179.792 177.584 -0.063 0.000 1.186 55 A CA 1.933 53.612 52.037 -0.596 0.000 0.624 55 A CB -1.133 17.509 19.000 -0.597 0.000 0.822 55 A HN 0.469 nan 8.150 nan 0.000 0.444 56 Q N -1.900 117.905 119.800 0.007 0.000 2.077 56 Q HA -0.267 4.073 4.340 -0.001 0.000 0.206 56 Q C 1.978 178.046 176.000 0.113 0.000 0.989 56 Q CA 2.285 58.132 55.803 0.072 0.000 0.853 56 Q CB -0.360 28.435 28.738 0.096 0.000 0.907 56 Q HN 0.782 nan 8.270 nan 0.000 0.418 57 Y N 1.281 121.604 120.300 0.038 0.000 2.114 57 Y HA -0.263 4.287 4.550 -0.001 0.000 0.284 57 Y C 1.944 177.878 175.900 0.058 0.000 1.143 57 Y CA 2.089 60.233 58.100 0.073 0.000 1.135 57 Y CB -0.297 38.252 38.460 0.148 0.000 0.980 57 Y HN 0.241 nan 8.280 nan 0.000 0.499 58 N N 0.144 118.940 118.700 0.160 0.000 2.069 58 N HA -0.214 4.526 4.740 -0.001 0.000 0.191 58 N C 1.863 177.381 175.510 0.013 0.000 1.031 58 N CA 2.164 55.270 53.050 0.093 0.000 0.852 58 N CB -0.494 38.174 38.487 0.302 0.000 1.018 58 N HN 0.483 nan 8.380 nan 0.000 0.423 59 M N 0.224 119.859 119.600 0.059 0.000 2.254 59 M HA -0.087 4.393 4.480 -0.001 0.000 0.265 59 M C 1.501 177.879 176.300 0.131 0.000 1.066 59 M CA 0.987 56.346 55.300 0.098 0.000 1.123 59 M CB -0.136 32.538 32.600 0.124 0.000 1.388 59 M HN 0.023 nan 8.290 nan 0.000 0.425 60 D N 0.095 120.492 120.400 -0.005 0.000 2.219 60 D HA -0.123 4.516 4.640 -0.001 0.000 0.205 60 D C 1.685 177.835 176.300 -0.250 0.000 0.970 60 D CA 1.042 54.978 54.000 -0.107 0.000 0.851 60 D CB 0.241 40.971 40.800 -0.116 0.000 0.943 60 D HN 0.335 nan 8.370 nan 0.000 0.488 61 Q N -0.455 119.203 119.800 -0.236 0.000 2.319 61 Q HA 0.062 4.401 4.340 -0.001 0.000 0.202 61 Q C 0.289 176.298 176.000 0.014 0.000 0.896 61 Q CA -0.272 55.383 55.803 -0.247 0.000 0.942 61 Q CB 0.327 28.820 28.738 -0.409 0.000 1.083 61 Q HN 0.437 nan 8.270 nan 0.000 0.510 62 F N 1.396 121.317 119.950 -0.049 0.000 3.027 62 F HA -0.236 4.291 4.527 -0.001 0.000 0.276 62 F C -0.106 175.696 175.800 0.004 0.000 0.967 62 F CA -0.087 57.917 58.000 0.007 0.000 0.929 62 F CB -1.846 37.202 39.000 0.080 0.000 0.873 62 F HN -0.111 nan 8.300 nan 0.000 0.787 63 T N 2.987 117.610 114.554 0.115 0.000 2.792 63 T HA 0.074 4.423 4.350 -0.001 0.000 0.286 63 T C -1.706 172.988 174.700 -0.010 0.000 0.970 63 T CA -0.482 61.653 62.100 0.057 0.000 1.187 63 T CB 0.594 69.477 68.868 0.024 0.000 0.915 63 T HN 0.113 nan 8.240 nan 0.000 0.529 64 P HA 0.409 nan 4.420 nan 0.000 0.284 64 P C -0.781 176.413 177.300 -0.178 0.000 1.253 64 P CA -0.456 62.555 63.100 -0.148 0.000 0.800 64 P CB 1.289 32.838 31.700 -0.251 0.000 0.961 65 V N 2.964 122.728 119.914 -0.250 0.000 2.789 65 V HA 0.469 4.589 4.120 -0.001 0.000 0.311 65 V C -0.543 175.398 176.094 -0.256 0.000 1.073 65 V CA -1.047 61.150 62.300 -0.171 0.000 0.921 65 V CB 2.315 34.099 31.823 -0.065 0.000 1.009 65 V HN 0.427 nan 8.190 nan 0.000 0.426 66 K N 6.014 126.312 120.400 -0.170 0.000 2.201 66 K HA 0.574 4.894 4.320 -0.001 0.000 0.278 66 K C -0.966 175.546 176.600 -0.148 0.000 1.027 66 K CA -0.115 56.079 56.287 -0.155 0.000 0.909 66 K CB 0.830 33.282 32.500 -0.079 0.000 1.062 66 K HN 0.634 nan 8.250 nan 0.000 0.465 67 I N 3.678 124.151 120.570 -0.162 0.000 2.354 67 I HA 0.181 4.350 4.170 -0.001 0.000 0.292 67 I C 0.233 176.381 176.117 0.051 0.000 0.989 67 I CA -1.003 60.227 61.300 -0.117 0.000 1.188 67 I CB 1.660 39.500 38.000 -0.267 0.000 1.342 67 I HN 0.718 nan 8.210 nan 0.000 0.457 68 E N 5.121 125.356 120.200 0.058 0.000 2.417 68 E HA 0.188 4.538 4.350 -0.001 0.000 0.261 68 E C 1.018 177.669 176.600 0.084 0.000 1.000 68 E CA 0.906 57.341 56.400 0.058 0.000 0.919 68 E CB 0.356 30.078 29.700 0.037 0.000 0.955 68 E HN 0.895 nan 8.360 nan 0.000 0.455 69 G N 3.550 112.342 108.800 -0.014 0.000 2.194 69 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.236 69 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.236 69 G C -0.676 173.971 174.900 -0.422 0.000 0.987 69 G CA 0.207 45.183 45.100 -0.207 0.000 0.635 69 G HN 0.512 nan 8.290 nan 0.000 0.520 70 Y N 1.497 121.774 120.300 -0.040 0.000 2.338 70 Y HA 0.581 5.130 4.550 -0.001 0.000 0.333 70 Y C 0.033 175.911 175.900 -0.038 0.000 0.968 70 Y CA -1.343 56.733 58.100 -0.040 0.000 1.123 70 Y CB 1.394 39.820 38.460 -0.057 0.000 1.165 70 Y HN -0.013 nan 8.280 nan 0.000 0.452 71 D N 2.427 122.884 120.400 0.096 0.000 2.360 71 D HA 0.108 4.748 4.640 -0.001 0.000 0.242 71 D C -0.093 176.258 176.300 0.086 0.000 1.184 71 D CA 0.688 54.730 54.000 0.070 0.000 0.930 71 D CB 0.371 41.200 40.800 0.047 0.000 1.161 71 D HN 0.521 nan 8.370 nan 0.000 0.447 72 D N -0.340 120.120 120.400 0.099 0.000 11.016 72 D HA -0.182 4.457 4.640 -0.001 0.000 0.364 72 D C -0.569 175.753 176.300 0.036 0.000 3.104 72 D CA 0.742 54.830 54.000 0.147 0.000 2.596 72 D CB 0.267 41.155 40.800 0.146 0.000 1.138 72 D HN 0.384 nan 8.370 nan 0.000 0.943 73 Q N -1.119 118.649 119.800 -0.053 0.000 2.385 73 Q HA 0.788 5.128 4.340 -0.001 0.000 0.262 73 Q C -0.578 175.275 176.000 -0.245 0.000 1.050 73 Q CA -0.975 54.635 55.803 -0.321 0.000 0.903 73 Q CB 2.320 30.584 28.738 -0.790 0.000 1.325 73 Q HN 0.323 nan 8.270 nan 0.000 0.485 74 V N 0.833 120.573 119.914 -0.289 0.000 2.876 74 V HA 0.490 4.609 4.120 -0.001 0.000 0.312 74 V C -1.520 174.480 176.094 -0.157 0.000 1.085 74 V CA -0.814 61.381 62.300 -0.176 0.000 0.945 74 V CB 1.764 33.496 31.823 -0.153 0.000 1.017 74 V HN 0.561 nan 8.190 nan 0.000 0.428 75 L N 5.686 126.861 121.223 -0.079 0.000 2.292 75 L HA 0.461 4.800 4.340 -0.001 0.000 0.284 75 L C -0.500 176.317 176.870 -0.088 0.000 1.065 75 L CA -0.632 54.165 54.840 -0.071 0.000 0.806 75 L CB 1.395 43.413 42.059 -0.069 0.000 1.175 75 L HN 0.487 nan 8.230 nan 0.000 0.431 76 I N 3.115 123.551 120.570 -0.224 0.000 2.421 76 I HA 0.165 4.334 4.170 -0.001 0.000 0.291 76 I C 0.682 176.697 176.117 -0.170 0.000 1.089 76 I CA 0.588 61.618 61.300 -0.449 0.000 1.354 76 I CB 0.699 38.175 38.000 -0.873 0.000 1.413 76 I HN 0.678 nan 8.210 nan 0.000 0.513 77 T N 1.214 115.748 114.554 -0.033 0.000 2.841 77 T HA 0.410 4.759 4.350 -0.001 0.000 0.296 77 T C 0.819 175.547 174.700 0.046 0.000 1.166 77 T CA -0.591 61.521 62.100 0.020 0.000 1.007 77 T CB 1.215 70.018 68.868 -0.109 0.000 1.253 77 T HN 0.607 nan 8.240 nan 0.000 0.511 78 E N 0.030 120.146 120.200 -0.140 0.000 2.204 78 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 78 E C 1.251 177.649 176.600 -0.338 0.000 0.990 78 E CA 1.276 57.546 56.400 -0.218 0.000 0.821 78 E CB -0.507 28.994 29.700 -0.331 0.000 0.750 78 E HN 0.710 nan 8.360 nan 0.000 0.477 79 H N 0.160 119.045 119.070 -0.308 0.000 2.524 79 H HA 0.091 4.646 4.556 -0.001 0.000 0.282 79 H C 1.913 176.865 175.328 -0.626 0.000 1.016 79 H CA 1.212 56.879 56.048 -0.635 0.000 1.270 79 H CB 0.263 29.308 29.762 -1.195 0.000 1.394 79 H HN 0.434 nan 8.280 nan 0.000 0.568 80 G N 0.065 108.758 108.800 -0.178 0.000 3.159 80 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.232 80 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.232 80 G C 0.145 175.048 174.900 0.006 0.000 1.116 80 G CA -0.219 44.983 45.100 0.171 0.000 0.767 80 G HN 0.120 nan 8.290 nan 0.000 0.547 81 D N 1.046 121.334 120.400 -0.185 0.000 2.363 81 D HA 0.092 4.732 4.640 -0.001 0.000 0.263 81 D C 1.158 177.171 176.300 -0.478 0.000 1.258 81 D CA -0.051 53.531 54.000 -0.697 0.000 0.907 81 D CB 0.684 41.258 40.800 -0.377 0.000 1.107 81 D HN 0.075 nan 8.370 nan 0.000 0.495 82 L N 3.191 124.078 121.223 -0.561 0.000 2.628 82 L HA 0.265 4.605 4.340 -0.001 0.000 0.229 82 L C 1.398 178.115 176.870 -0.255 0.000 1.137 82 L CA 0.079 54.735 54.840 -0.305 0.000 0.909 82 L CB -0.492 41.423 42.059 -0.240 0.000 1.137 82 L HN 0.651 nan 8.230 nan 0.000 0.470 83 G N 0.783 109.396 108.800 -0.312 0.000 2.888 83 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.441 83 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.441 83 G C 0.346 175.160 174.900 -0.142 0.000 1.461 83 G CA 0.030 45.017 45.100 -0.188 0.000 0.897 83 G HN 0.500 nan 8.290 nan 0.000 0.547 84 N N -1.242 117.417 118.700 -0.070 0.000 2.713 84 N HA 0.053 4.793 4.740 -0.001 0.000 0.251 84 N C 1.840 177.342 175.510 -0.014 0.000 1.117 84 N CA 3.144 56.174 53.050 -0.033 0.000 0.770 84 N CB -1.056 37.408 38.487 -0.038 0.000 1.137 84 N HN 2.741 nan 8.380 nan 0.000 0.566 85 G N -1.530 107.267 108.800 -0.005 0.000 2.143 85 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.249 85 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.249 85 G C 0.039 174.969 174.900 0.051 0.000 0.981 85 G CA 0.563 45.715 45.100 0.087 0.000 0.665 85 G HN 0.629 nan 8.290 nan 0.000 0.528 86 R N -1.123 119.303 120.500 -0.123 0.000 2.664 86 R HA 0.763 5.103 4.340 -0.001 0.000 0.286 86 R C -0.803 175.219 176.300 -0.463 0.000 0.967 86 R CA -0.614 55.374 56.100 -0.188 0.000 0.933 86 R CB 1.090 31.303 30.300 -0.146 0.000 1.146 86 R HN 0.085 nan 8.270 nan 0.000 0.468 87 F N 1.063 120.630 119.950 -0.638 0.000 2.593 87 F HA 0.389 4.915 4.527 -0.001 0.000 0.320 87 F C -0.186 175.260 175.800 -0.589 0.000 1.060 87 F CA -1.032 56.580 58.000 -0.646 0.000 0.940 87 F CB 1.598 40.136 39.000 -0.770 0.000 1.268 87 F HN 0.077 nan 8.300 nan 0.000 0.475 88 L N 2.608 123.830 121.223 -0.002 0.000 2.289 88 L HA 0.368 4.707 4.340 -0.001 0.000 0.285 88 L C -1.057 175.980 176.870 0.279 0.000 1.049 88 L CA -0.193 54.720 54.840 0.123 0.000 0.804 88 L CB 1.142 43.288 42.059 0.146 0.000 1.195 88 L HN 0.603 nan 8.230 nan 0.000 0.428 89 D N 7.373 127.931 120.400 0.264 0.000 2.473 89 D HA 0.314 4.953 4.640 -0.001 0.000 0.226 89 D C -1.783 174.538 176.300 0.036 0.000 1.089 89 D CA -2.092 51.998 54.000 0.150 0.000 0.883 89 D CB 1.624 42.464 40.800 0.067 0.000 1.029 89 D HN 0.332 nan 8.370 nan 0.000 0.517 90 P HA -0.081 nan 4.420 nan 0.000 0.225 90 P C 1.343 178.626 177.300 -0.029 0.000 1.156 90 P CA 0.417 63.505 63.100 -0.020 0.000 0.787 90 P CB 0.597 32.245 31.700 -0.087 0.000 0.802 91 R N 0.280 120.749 120.500 -0.051 0.000 2.062 91 R HA 0.022 4.361 4.340 -0.001 0.000 0.226 91 R C 1.559 177.857 176.300 -0.004 0.000 1.125 91 R CA 1.121 57.205 56.100 -0.028 0.000 0.966 91 R CB -0.308 29.973 30.300 -0.032 0.000 0.861 91 R HN 0.013 nan 8.270 nan 0.000 0.433 92 N N 0.920 119.603 118.700 -0.028 0.000 2.336 92 N HA 0.002 4.741 4.740 -0.001 0.000 0.189 92 N C -0.518 174.989 175.510 -0.006 0.000 1.113 92 N CA 0.292 53.333 53.050 -0.016 0.000 0.858 92 N CB 0.519 38.908 38.487 -0.164 0.000 0.970 92 N HN 0.098 nan 8.380 nan 0.000 0.471 93 K N 0.098 120.499 120.400 0.001 0.000 3.244 93 K HA -0.177 4.143 4.320 -0.001 0.000 0.270 93 K C -1.089 175.524 176.600 0.022 0.000 1.016 93 K CA 0.370 56.672 56.287 0.024 0.000 0.754 93 K CB -1.178 31.347 32.500 0.042 0.000 1.326 93 K HN 0.173 nan 8.250 nan 0.000 0.465 94 I N -0.542 120.031 120.570 0.006 0.000 2.994 94 I HA 0.355 4.524 4.170 -0.001 0.000 0.306 94 I C -0.297 175.874 176.117 0.090 0.000 1.195 94 I CA -0.307 61.001 61.300 0.013 0.000 1.001 94 I CB 2.195 40.113 38.000 -0.137 0.000 1.244 94 I HN 0.209 nan 8.210 nan 0.000 0.437 95 S N 3.749 119.511 115.700 0.104 0.000 2.621 95 S HA 0.921 5.390 4.470 -0.001 0.000 0.302 95 S C -0.866 173.865 174.600 0.218 0.000 1.093 95 S CA -0.472 57.789 58.200 0.103 0.000 1.017 95 S CB 1.682 64.887 63.200 0.008 0.000 1.077 95 S HN 0.496 nan 8.310 nan 0.000 0.517 96 F N -1.400 118.580 119.950 0.051 0.000 2.631 96 F HA 0.709 5.235 4.527 -0.001 0.000 0.308 96 F C -0.710 175.166 175.800 0.127 0.000 1.097 96 F CA -1.286 56.754 58.000 0.067 0.000 0.952 96 F CB 1.127 40.153 39.000 0.044 0.000 1.307 96 F HN 0.474 nan 8.300 nan 0.000 0.450 97 K N 2.046 122.586 120.400 0.233 0.000 2.218 97 K HA 0.402 4.722 4.320 -0.001 0.000 0.276 97 K C -1.920 174.869 176.600 0.316 0.000 1.022 97 K CA -0.330 56.057 56.287 0.168 0.000 0.946 97 K CB 1.073 33.643 32.500 0.116 0.000 1.000 97 K HN 0.791 nan 8.250 nan 0.000 0.468 98 F N 2.868 122.852 119.950 0.057 0.000 2.539 98 F HA 0.184 4.711 4.527 -0.001 0.000 0.318 98 F C -0.516 175.200 175.800 -0.141 0.000 1.135 98 F CA -1.027 56.970 58.000 -0.005 0.000 0.915 98 F CB 1.395 40.344 39.000 -0.086 0.000 1.176 98 F HN 0.403 nan 8.300 nan 0.000 0.440 99 D N 4.430 124.336 120.400 -0.823 0.000 2.347 99 D HA 0.156 4.796 4.640 -0.001 0.000 0.235 99 D C 0.743 176.392 176.300 -1.085 0.000 1.149 99 D CA 0.160 53.750 54.000 -0.682 0.000 0.850 99 D CB 0.652 41.206 40.800 -0.410 0.000 1.061 99 D HN 0.709 nan 8.370 nan 0.000 0.487 100 H N 2.313 121.062 119.070 -0.535 0.000 2.457 100 H HA -0.064 4.492 4.556 -0.001 0.000 0.294 100 H C 1.446 176.533 175.328 -0.403 0.000 1.064 100 H CA 0.742 56.598 56.048 -0.321 0.000 1.330 100 H CB 0.470 30.274 29.762 0.070 0.000 1.395 100 H HN 0.303 nan 8.280 nan 0.000 0.541 101 L N 0.023 121.022 121.223 -0.374 0.000 2.049 101 L HA -0.007 4.332 4.340 -0.001 0.000 0.203 101 L C 2.208 178.866 176.870 -0.352 0.000 1.074 101 L CA 1.586 56.132 54.840 -0.491 0.000 0.749 101 L CB -0.545 41.170 42.059 -0.573 0.000 0.907 101 L HN 0.114 nan 8.230 nan 0.000 0.439 102 R N -0.175 120.130 120.500 -0.326 0.000 2.299 102 R HA -0.064 4.276 4.340 -0.001 0.000 0.197 102 R C -0.031 176.126 176.300 -0.238 0.000 0.971 102 R CA 0.006 55.962 56.100 -0.239 0.000 1.030 102 R CB 0.153 30.331 30.300 -0.204 0.000 0.932 102 R HN 0.039 nan 8.270 nan 0.000 0.477 103 K N 1.401 121.578 120.400 -0.371 0.000 3.278 103 K HA -0.195 4.125 4.320 -0.001 0.000 0.270 103 K C -1.332 175.169 176.600 -0.165 0.000 0.955 103 K CA 0.927 57.044 56.287 -0.283 0.000 0.723 103 K CB -1.038 31.460 32.500 -0.003 0.000 1.382 103 K HN 0.383 nan 8.250 nan 0.000 0.461 104 E N -0.518 119.474 120.200 -0.347 0.000 2.272 104 E HA 0.621 4.971 4.350 -0.001 0.000 0.269 104 E C -0.708 175.885 176.600 -0.011 0.000 0.877 104 E CA -0.703 55.633 56.400 -0.107 0.000 0.755 104 E CB 1.763 31.401 29.700 -0.103 0.000 1.192 104 E HN 0.316 nan 8.360 nan 0.000 0.422 105 A N 1.956 124.866 122.820 0.150 0.000 2.302 105 A HA 0.724 5.044 4.320 -0.001 0.000 0.285 105 A C -0.285 177.382 177.584 0.140 0.000 1.105 105 A CA -0.227 51.964 52.037 0.256 0.000 0.816 105 A CB 0.803 19.840 19.000 0.063 0.000 1.067 105 A HN 0.574 nan 8.150 nan 0.000 0.489 106 S N 0.039 115.858 115.700 0.198 0.000 2.588 106 S HA 0.519 4.989 4.470 -0.001 0.000 0.269 106 S C -0.746 173.950 174.600 0.160 0.000 1.157 106 S CA 0.150 58.426 58.200 0.128 0.000 0.824 106 S CB 1.343 64.588 63.200 0.074 0.000 1.126 106 S HN 1.605 nan 8.310 nan 0.000 0.464 107 D N 0.298 120.770 120.400 0.119 0.000 2.718 107 D HA -0.070 4.570 4.640 -0.001 0.000 0.242 107 D C -2.650 173.737 176.300 0.146 0.000 1.123 107 D CA 0.304 54.372 54.000 0.114 0.000 0.690 107 D CB -1.009 39.846 40.800 0.093 0.000 1.059 107 D HN 0.466 nan 8.370 nan 0.000 0.429 108 P HA 0.178 nan 4.420 nan 0.000 0.268 108 P C -0.573 176.810 177.300 0.139 0.000 1.204 108 P CA 0.441 63.639 63.100 0.163 0.000 0.768 108 P CB 0.639 32.453 31.700 0.190 0.000 0.842 109 Q N 3.579 123.449 119.800 0.117 0.000 2.331 109 Q HA 0.372 4.711 4.340 -0.001 0.000 0.272 109 Q C -2.584 173.465 176.000 0.081 0.000 1.062 109 Q CA -2.406 53.453 55.803 0.094 0.000 0.806 109 Q CB 1.951 30.732 28.738 0.072 0.000 1.312 109 Q HN 0.264 nan 8.270 nan 0.000 0.431 110 P HA -0.114 nan 4.420 nan 0.000 0.261 110 P C -0.890 176.442 177.300 0.053 0.000 1.173 110 P CA 0.611 63.753 63.100 0.071 0.000 0.760 110 P CB 0.538 32.279 31.700 0.067 0.000 0.783 111 E N 2.118 122.346 120.200 0.047 0.000 2.234 111 E HA 0.113 4.463 4.350 -0.001 0.000 0.266 111 E C -0.789 175.833 176.600 0.037 0.000 0.877 111 E CA -0.620 55.803 56.400 0.039 0.000 0.758 111 E CB 1.587 31.309 29.700 0.038 0.000 1.170 111 E HN 0.386 nan 8.360 nan 0.000 0.415 112 D N 2.291 122.710 120.400 0.032 0.000 2.363 112 D HA 0.009 4.648 4.640 -0.001 0.000 0.263 112 D C 0.189 176.510 176.300 0.034 0.000 1.258 112 D CA 0.634 54.653 54.000 0.031 0.000 0.907 112 D CB 0.784 41.599 40.800 0.026 0.000 1.107 112 D HN 0.249 nan 8.370 nan 0.000 0.495 113 T N 2.997 117.574 114.554 0.038 0.000 3.023 113 T HA -0.009 4.341 4.350 -0.001 0.000 0.253 113 T C 0.265 174.992 174.700 0.045 0.000 1.038 113 T CA -0.318 61.809 62.100 0.045 0.000 0.962 113 T CB 0.359 69.256 68.868 0.048 0.000 1.018 113 T HN 0.328 nan 8.240 nan 0.000 0.521 114 E N 2.210 122.433 120.200 0.039 0.000 2.565 114 E HA 0.205 4.554 4.350 -0.001 0.000 0.268 114 E C -0.043 176.581 176.600 0.040 0.000 1.000 114 E CA 0.543 56.966 56.400 0.039 0.000 0.964 114 E CB 0.624 30.343 29.700 0.032 0.000 0.955 114 E HN 0.286 nan 8.360 nan 0.000 0.459 115 S N -0.262 115.464 115.700 0.043 0.000 2.633 115 S HA 0.435 4.905 4.470 -0.001 0.000 0.271 115 S C -0.360 174.267 174.600 0.046 0.000 1.112 115 S CA -0.001 58.224 58.200 0.043 0.000 0.828 115 S CB 0.555 63.786 63.200 0.052 0.000 1.086 115 S HN 0.388 nan 8.310 nan 0.000 0.461 116 A N 1.441 124.282 122.820 0.035 0.000 2.238 116 A HA 0.280 4.599 4.320 -0.001 0.000 0.208 116 A C 1.289 178.897 177.584 0.040 0.000 1.177 116 A CA 0.522 52.578 52.037 0.033 0.000 0.804 116 A CB -0.345 18.660 19.000 0.007 0.000 0.823 116 A HN 0.610 nan 8.150 nan 0.000 0.482 117 L N -1.167 120.087 121.223 0.053 0.000 2.513 117 L HA 0.142 4.482 4.340 -0.001 0.000 0.222 117 L C 2.017 178.983 176.870 0.161 0.000 1.096 117 L CA 0.898 55.786 54.840 0.080 0.000 0.857 117 L CB -0.560 41.538 42.059 0.066 0.000 1.026 117 L HN 0.199 nan 8.230 nan 0.000 0.469 118 K N 0.356 120.829 120.400 0.122 0.000 2.066 118 K HA -0.269 4.051 4.320 -0.001 0.000 0.221 118 K C 1.829 178.504 176.600 0.125 0.000 1.056 118 K CA 1.991 58.342 56.287 0.108 0.000 0.950 118 K CB -0.161 32.387 32.500 0.079 0.000 0.726 118 K HN 0.478 nan 8.250 nan 0.000 0.456 119 Q N -1.862 118.031 119.800 0.154 0.000 2.224 119 Q HA -0.160 4.180 4.340 -0.001 0.000 0.203 119 Q C 2.140 178.177 176.000 0.062 0.000 0.970 119 Q CA 1.316 57.177 55.803 0.096 0.000 0.865 119 Q CB -0.134 28.654 28.738 0.083 0.000 0.922 119 Q HN 0.396 nan 8.270 nan 0.000 0.445 120 W N 0.900 122.188 121.300 -0.021 0.000 2.407 120 W HA -0.019 4.641 4.660 -0.001 0.000 0.305 120 W C 2.382 178.887 176.519 -0.023 0.000 1.196 120 W CA 0.482 57.804 57.345 -0.038 0.000 1.311 120 W CB -0.334 29.112 29.460 -0.022 0.000 1.135 120 W HN 0.052 nan 8.180 nan 0.000 0.514 121 R N 0.680 121.321 120.500 0.235 0.000 2.103 121 R HA -0.202 4.138 4.340 -0.001 0.000 0.242 121 R C 1.457 177.795 176.300 0.063 0.000 1.142 121 R CA 2.275 58.459 56.100 0.140 0.000 0.960 121 R CB -0.684 29.686 30.300 0.117 0.000 0.858 121 R HN 0.115 nan 8.270 nan 0.000 0.439 122 D N -0.174 120.250 120.400 0.040 0.000 2.117 122 D HA -0.090 4.549 4.640 -0.001 0.000 0.198 122 D C 1.726 178.000 176.300 -0.043 0.000 0.982 122 D CA 1.465 55.464 54.000 -0.002 0.000 0.828 122 D CB -0.270 40.528 40.800 -0.004 0.000 0.967 122 D HN 0.346 nan 8.370 nan 0.000 0.464 123 A N 0.287 123.050 122.820 -0.095 0.000 1.898 123 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 123 A C 2.530 180.034 177.584 -0.134 0.000 1.181 123 A CA 1.262 53.201 52.037 -0.163 0.000 0.620 123 A CB -0.943 17.867 19.000 -0.317 0.000 0.819 123 A HN 0.342 nan 8.150 nan 0.000 0.442 124 C N -0.787 118.456 119.300 -0.095 0.000 2.429 124 C HA -0.084 4.376 4.460 -0.001 0.000 0.277 124 C C 2.494 177.477 174.990 -0.011 0.000 1.262 124 C CA 1.303 60.291 59.018 -0.050 0.000 1.733 124 C CB -1.133 26.636 27.740 0.047 0.000 2.010 124 C HN 0.757 nan 8.230 nan 0.000 0.483 125 D N 1.138 121.538 120.400 0.001 0.000 2.097 125 D HA -0.119 4.520 4.640 -0.001 0.000 0.195 125 D C 2.301 178.606 176.300 0.008 0.000 0.989 125 D CA 2.044 56.050 54.000 0.008 0.000 0.827 125 D CB -0.098 40.700 40.800 -0.002 0.000 0.966 125 D HN 0.552 nan 8.370 nan 0.000 0.456 126 S N -0.209 115.485 115.700 -0.011 0.000 2.383 126 S HA -0.053 4.417 4.470 -0.001 0.000 0.227 126 S C 2.231 176.831 174.600 -0.000 0.000 1.026 126 S CA 1.205 59.400 58.200 -0.008 0.000 0.981 126 S CB -0.574 62.610 63.200 -0.025 0.000 0.818 126 S HN 0.297 nan 8.310 nan 0.000 0.472 127 A N 1.787 124.595 122.820 -0.020 0.000 1.873 127 A HA 0.121 4.440 4.320 -0.001 0.000 0.215 127 A C 2.248 179.860 177.584 0.048 0.000 1.186 127 A CA 1.518 53.549 52.037 -0.009 0.000 0.616 127 A CB -0.936 18.026 19.000 -0.063 0.000 0.823 127 A HN 0.514 nan 8.150 nan 0.000 0.442 128 L N -0.174 121.078 121.223 0.048 0.000 2.093 128 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 128 L C 2.454 179.425 176.870 0.167 0.000 1.085 128 L CA 2.144 57.053 54.840 0.115 0.000 0.755 128 L CB -0.585 41.529 42.059 0.093 0.000 0.904 128 L HN 0.459 nan 8.230 nan 0.000 0.435 129 R N -0.666 119.894 120.500 0.101 0.000 2.091 129 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 129 R C 2.119 178.471 176.300 0.087 0.000 1.136 129 R CA 1.515 57.666 56.100 0.086 0.000 0.959 129 R CB -0.362 29.971 30.300 0.055 0.000 0.856 129 R HN 0.498 nan 8.270 nan 0.000 0.437 130 A N 0.042 122.914 122.820 0.087 0.000 1.902 130 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 130 A C 2.008 179.674 177.584 0.137 0.000 1.181 130 A CA 1.350 53.436 52.037 0.082 0.000 0.623 130 A CB -0.911 18.127 19.000 0.064 0.000 0.818 130 A HN 0.628 nan 8.150 nan 0.000 0.443 131 Y N 0.744 121.088 120.300 0.073 0.000 2.165 131 Y HA -0.214 4.336 4.550 -0.001 0.000 0.286 131 Y C 2.220 178.253 175.900 0.221 0.000 1.155 131 Y CA 2.104 60.279 58.100 0.124 0.000 1.164 131 Y CB -0.349 38.106 38.460 -0.008 0.000 0.978 131 Y HN 0.063 nan 8.280 nan 0.000 0.513 132 V N 0.795 120.779 119.914 0.116 0.000 2.379 132 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 132 V C 2.372 178.486 176.094 0.033 0.000 1.044 132 V CA 1.948 64.296 62.300 0.080 0.000 1.036 132 V CB -0.543 31.334 31.823 0.089 0.000 0.664 132 V HN 0.273 nan 8.190 nan 0.000 0.453 133 K N 0.123 120.524 120.400 0.001 0.000 2.097 133 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 133 K C 1.776 178.331 176.600 -0.075 0.000 1.049 133 K CA 1.496 57.757 56.287 -0.043 0.000 0.933 133 K CB -0.489 31.992 32.500 -0.031 0.000 0.717 133 K HN 0.467 nan 8.250 nan 0.000 0.442 134 D N -0.514 119.839 120.400 -0.078 0.000 2.162 134 D HA -0.055 4.585 4.640 -0.001 0.000 0.203 134 D C 1.649 177.727 176.300 -0.370 0.000 0.967 134 D CA 1.075 54.959 54.000 -0.192 0.000 0.840 134 D CB -0.064 40.631 40.800 -0.175 0.000 0.972 134 D HN 0.341 nan 8.370 nan 0.000 0.482 135 H N -2.054 116.768 119.070 -0.413 0.000 2.592 135 H HA 0.201 4.757 4.556 -0.001 0.000 0.265 135 H C -0.371 174.484 175.328 -0.790 0.000 0.955 135 H CA 0.275 55.941 56.048 -0.637 0.000 1.175 135 H CB 0.311 29.469 29.762 -1.006 0.000 1.433 135 H HN 0.070 nan 8.280 nan 0.000 0.537 136 Y N -0.750 119.413 120.300 -0.229 0.000 2.425 136 Y HA 0.274 4.823 4.550 -0.001 0.000 0.344 136 Y C -1.671 174.109 175.900 -0.200 0.000 0.969 136 Y CA -2.736 55.233 58.100 -0.217 0.000 1.052 136 Y CB 1.762 40.092 38.460 -0.216 0.000 1.215 136 Y HN -0.090 nan 8.280 nan 0.000 0.451 137 P HA -0.047 nan 4.420 nan 0.000 0.216 137 P C -0.356 176.868 177.300 -0.126 0.000 1.153 137 P CA 1.483 64.534 63.100 -0.083 0.000 0.844 137 P CB 0.346 32.008 31.700 -0.063 0.000 0.787 138 N N -1.188 117.423 118.700 -0.148 0.000 2.497 138 N HA 0.268 5.008 4.740 -0.001 0.000 0.284 138 N C 0.257 175.483 175.510 -0.474 0.000 1.459 138 N CA -0.268 52.595 53.050 -0.310 0.000 0.899 138 N CB 0.662 38.975 38.487 -0.291 0.000 1.316 138 N HN -0.005 nan 8.380 nan 0.000 0.500 139 G N 0.098 108.670 108.800 -0.381 0.000 2.527 139 G HA2 0.477 4.437 3.960 -0.001 0.000 0.248 139 G HA3 0.477 4.437 3.960 -0.001 0.000 0.248 139 G C -0.811 173.699 174.900 -0.650 0.000 1.231 139 G CA 0.151 45.018 45.100 -0.388 0.000 0.838 139 G HN 0.109 nan 8.290 nan 0.000 0.570 140 F N -0.471 119.457 119.950 -0.036 0.000 2.601 140 F HA 0.551 5.078 4.527 -0.001 0.000 0.309 140 F C 0.400 176.206 175.800 0.011 0.000 1.089 140 F CA -0.959 57.039 58.000 -0.003 0.000 0.940 140 F CB 2.060 41.068 39.000 0.013 0.000 1.273 140 F HN 0.770 nan 8.300 nan 0.000 0.450 141 C N -0.452 118.971 119.300 0.206 0.000 2.898 141 C HA 0.969 5.429 4.460 -0.001 0.000 0.304 141 C C -0.920 174.098 174.990 0.048 0.000 1.237 141 C CA -0.588 58.505 59.018 0.125 0.000 1.529 141 C CB 1.405 29.219 27.740 0.123 0.000 2.021 141 C HN 0.869 nan 8.230 nan 0.000 0.474 142 T N 2.058 116.596 114.554 -0.026 0.000 2.928 142 T HA 0.611 4.960 4.350 -0.001 0.000 0.296 142 T C -0.853 173.686 174.700 -0.268 0.000 1.000 142 T CA -0.326 61.659 62.100 -0.192 0.000 0.989 142 T CB 1.575 70.281 68.868 -0.270 0.000 1.005 142 T HN 0.801 nan 8.240 nan 0.000 0.442 143 V N 4.103 123.837 119.914 -0.300 0.000 2.448 143 V HA 0.529 4.648 4.120 -0.001 0.000 0.295 143 V C -1.201 174.726 176.094 -0.277 0.000 1.025 143 V CA -0.915 61.285 62.300 -0.168 0.000 0.859 143 V CB 0.934 32.752 31.823 -0.008 0.000 0.988 143 V HN 0.816 nan 8.190 nan 0.000 0.431 144 Y N 1.715 122.040 120.300 0.042 0.000 2.420 144 Y HA 0.761 5.311 4.550 -0.001 0.000 0.334 144 Y C 0.768 176.700 175.900 0.054 0.000 1.094 144 Y CA -0.734 57.389 58.100 0.039 0.000 1.126 144 Y CB 2.181 40.647 38.460 0.010 0.000 1.217 144 Y HN 0.686 nan 8.280 nan 0.000 0.462 145 G N 2.872 111.798 108.800 0.211 0.000 2.675 145 G HA2 0.613 4.572 3.960 -0.001 0.000 0.297 145 G HA3 0.613 4.572 3.960 -0.001 0.000 0.297 145 G C -1.437 173.538 174.900 0.124 0.000 1.399 145 G CA -0.833 44.359 45.100 0.155 0.000 0.981 145 G HN 0.593 nan 8.290 nan 0.000 0.519 146 K N 0.000 120.458 120.400 0.097 0.000 2.533 146 K HA 0.687 5.006 4.320 -0.001 0.000 0.272 146 K C -1.024 175.600 176.600 0.040 0.000 0.985 146 K CA -0.949 55.377 56.287 0.065 0.000 0.876 146 K CB 1.744 34.282 32.500 0.063 0.000 1.452 146 K HN 0.202 nan 8.250 nan 0.000 0.439 147 S N 1.225 116.940 115.700 0.025 0.000 2.420 147 S HA 0.393 4.862 4.470 -0.001 0.000 0.313 147 S C -0.670 173.937 174.600 0.010 0.000 1.079 147 S CA -0.700 57.507 58.200 0.012 0.000 1.104 147 S CB 0.093 63.296 63.200 0.005 0.000 0.969 147 S HN 0.454 nan 8.310 nan 0.000 0.471 148 I N 3.154 123.730 120.570 0.009 0.000 2.406 148 I HA 0.331 4.500 4.170 -0.001 0.000 0.290 148 I C -0.564 175.554 176.117 0.001 0.000 0.999 148 I CA -0.158 61.146 61.300 0.006 0.000 1.124 148 I CB 1.005 39.011 38.000 0.011 0.000 1.289 148 I HN 0.577 nan 8.210 nan 0.000 0.441 149 D N 5.386 125.785 120.400 -0.002 0.000 2.837 149 D HA -0.203 4.437 4.640 -0.001 0.000 0.230 149 D C 1.201 177.498 176.300 -0.005 0.000 1.152 149 D CA 1.434 55.432 54.000 -0.004 0.000 0.736 149 D CB -1.417 39.380 40.800 -0.005 0.000 1.084 149 D HN 1.131 nan 8.370 nan 0.000 0.429 150 G N -1.225 107.572 108.800 -0.005 0.000 2.328 150 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.256 150 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.256 150 G C 0.223 175.116 174.900 -0.011 0.000 1.014 150 G CA 0.491 45.586 45.100 -0.008 0.000 0.620 150 G HN 0.436 nan 8.290 nan 0.000 0.530 151 Q N 1.256 121.051 119.800 -0.008 0.000 2.313 151 Q HA 0.278 4.617 4.340 -0.001 0.000 0.266 151 Q C 0.243 176.237 176.000 -0.009 0.000 0.989 151 Q CA 0.139 55.937 55.803 -0.010 0.000 0.890 151 Q CB 0.782 29.518 28.738 -0.004 0.000 1.200 151 Q HN 0.490 nan 8.270 nan 0.000 0.396 152 Q N 2.005 121.791 119.800 -0.023 0.000 2.293 152 Q HA 0.225 4.565 4.340 -0.001 0.000 0.263 152 Q C -0.495 175.510 176.000 0.008 0.000 1.002 152 Q CA 0.327 56.114 55.803 -0.027 0.000 0.910 152 Q CB 0.644 29.330 28.738 -0.087 0.000 1.185 152 Q HN 0.413 nan 8.270 nan 0.000 0.401 153 T N 3.239 117.817 114.554 0.039 0.000 2.848 153 T HA 0.497 4.846 4.350 -0.001 0.000 0.285 153 T C 0.023 174.801 174.700 0.130 0.000 0.995 153 T CA -0.610 61.538 62.100 0.081 0.000 0.970 153 T CB 1.173 70.070 68.868 0.048 0.000 0.976 153 T HN 0.295 nan 8.240 nan 0.000 0.441 154 I N 3.626 124.328 120.570 0.220 0.000 2.331 154 I HA 0.438 4.607 4.170 -0.001 0.000 0.292 154 I C -0.146 176.133 176.117 0.270 0.000 0.998 154 I CA -0.823 60.644 61.300 0.278 0.000 1.267 154 I CB 1.138 39.377 38.000 0.398 0.000 1.386 154 I HN 0.630 nan 8.210 nan 0.000 0.476 155 I N 5.582 126.272 120.570 0.201 0.000 2.382 155 I HA 0.426 4.595 4.170 -0.001 0.000 0.285 155 I C 0.151 176.397 176.117 0.215 0.000 1.007 155 I CA -0.461 60.913 61.300 0.123 0.000 1.142 155 I CB 1.736 39.641 38.000 -0.159 0.000 1.289 155 I HN 0.611 nan 8.210 nan 0.000 0.453 156 A N 6.066 129.054 122.820 0.281 0.000 2.260 156 A HA 0.663 4.982 4.320 -0.001 0.000 0.314 156 A C -0.696 177.067 177.584 0.299 0.000 1.257 156 A CA -0.324 51.886 52.037 0.288 0.000 0.871 156 A CB 0.526 19.745 19.000 0.364 0.000 1.166 156 A HN 0.766 nan 8.150 nan 0.000 0.522 157 C N 3.067 122.488 119.300 0.201 0.000 2.379 157 C HA 0.698 5.158 4.460 -0.001 0.000 0.323 157 C C -0.042 175.079 174.990 0.217 0.000 1.262 157 C CA -0.446 58.670 59.018 0.163 0.000 1.581 157 C CB -0.146 27.462 27.740 -0.219 0.000 2.221 157 C HN 0.729 nan 8.230 nan 0.000 0.497 158 I N 2.944 123.750 120.570 0.393 0.000 2.545 158 I HA 0.490 4.660 4.170 -0.001 0.000 0.292 158 I C -0.304 176.084 176.117 0.452 0.000 1.040 158 I CA -0.176 61.331 61.300 0.344 0.000 1.068 158 I CB 1.632 39.834 38.000 0.336 0.000 1.251 158 I HN 0.579 nan 8.210 nan 0.000 0.424 159 E N 4.305 124.708 120.200 0.338 0.000 2.317 159 E HA 0.613 4.963 4.350 -0.001 0.000 0.270 159 E C -1.828 174.914 176.600 0.237 0.000 0.885 159 E CA -0.353 56.283 56.400 0.393 0.000 0.760 159 E CB 2.546 32.514 29.700 0.446 0.000 1.227 159 E HN 0.521 nan 8.360 nan 0.000 0.434 160 S N 3.118 118.993 115.700 0.291 0.000 2.566 160 S HA 0.465 4.935 4.470 -0.001 0.000 0.273 160 S C -1.376 173.381 174.600 0.263 0.000 1.157 160 S CA -0.680 57.618 58.200 0.164 0.000 0.938 160 S CB 0.586 63.848 63.200 0.104 0.000 1.087 160 S HN 0.617 nan 8.310 nan 0.000 0.474 161 H N 1.950 121.067 119.070 0.078 0.000 2.977 161 H HA 0.710 5.265 4.556 -0.001 0.000 0.350 161 H C -1.524 173.742 175.328 -0.102 0.000 1.238 161 H CA -0.873 55.171 56.048 -0.006 0.000 1.124 161 H CB 1.768 31.393 29.762 -0.229 0.000 1.866 161 H HN 0.477 nan 8.280 nan 0.000 0.550 162 Q N 1.531 121.403 119.800 0.121 0.000 2.295 162 Q HA 0.353 4.693 4.340 -0.001 0.000 0.259 162 Q C -2.217 173.939 176.000 0.259 0.000 0.966 162 Q CA -0.439 55.435 55.803 0.119 0.000 0.763 162 Q CB 1.001 29.932 28.738 0.321 0.000 1.283 162 Q HN 0.405 nan 8.270 nan 0.000 0.445 163 F N 2.587 122.636 119.950 0.164 0.000 2.404 163 F HA 0.465 4.992 4.527 -0.001 0.000 0.354 163 F C 0.164 175.805 175.800 -0.266 0.000 1.122 163 F CA -0.596 57.407 58.000 0.004 0.000 1.080 163 F CB 1.679 40.736 39.000 0.094 0.000 1.131 163 F HN 0.503 nan 8.300 nan 0.000 0.471 164 Q N 5.097 124.667 119.800 -0.383 0.000 3.230 164 Q HA 0.182 4.522 4.340 -0.001 0.000 0.303 164 Q C -2.027 173.650 176.000 -0.538 0.000 0.884 164 Q CA -1.511 53.930 55.803 -0.603 0.000 0.859 164 Q CB 1.833 29.902 28.738 -1.115 0.000 1.432 164 Q HN 0.295 nan 8.270 nan 0.000 0.403 165 P HA -0.179 nan 4.420 nan 0.000 0.218 165 P C 0.833 177.837 177.300 -0.494 0.000 1.148 165 P CA 1.147 64.110 63.100 -0.228 0.000 0.822 165 P CB 0.506 32.153 31.700 -0.089 0.000 0.784 166 K N -0.038 120.087 120.400 -0.458 0.000 2.211 166 K HA -0.078 4.241 4.320 -0.001 0.000 0.203 166 K C 1.235 177.400 176.600 -0.724 0.000 1.050 166 K CA 1.140 57.099 56.287 -0.547 0.000 0.945 166 K CB -0.651 31.666 32.500 -0.304 0.000 0.732 166 K HN 0.225 nan 8.250 nan 0.000 0.451 167 N N -0.558 117.790 118.700 -0.588 0.000 2.235 167 N HA 0.179 4.918 4.740 -0.001 0.000 0.209 167 N C -0.949 174.406 175.510 -0.259 0.000 1.122 167 N CA -0.144 52.709 53.050 -0.327 0.000 0.845 167 N CB 0.151 38.621 38.487 -0.027 0.000 1.004 167 N HN -0.012 nan 8.380 nan 0.000 0.499 168 F N -0.066 119.578 119.950 -0.511 0.000 3.074 168 F HA -0.232 4.295 4.527 -0.001 0.000 0.287 168 F C -0.380 174.847 175.800 -0.955 0.000 0.932 168 F CA 0.250 57.571 58.000 -1.133 0.000 0.995 168 F CB -1.771 36.549 39.000 -1.133 0.000 0.966 168 F HN 0.264 nan 8.300 nan 0.000 0.721 169 W N -0.632 120.476 121.300 -0.320 0.000 3.213 169 W HA 0.721 5.381 4.660 -0.001 0.000 0.318 169 W C -1.398 175.265 176.519 0.241 0.000 1.248 169 W CA -0.878 56.492 57.345 0.042 0.000 1.187 169 W CB 1.282 30.838 29.460 0.161 0.000 1.403 169 W HN -0.121 nan 8.180 nan 0.000 0.556 170 N N 0.197 119.304 118.700 0.679 0.000 2.396 170 N HA 0.653 5.393 4.740 -0.001 0.000 0.275 170 N C -1.079 174.869 175.510 0.731 0.000 1.218 170 N CA -0.458 52.975 53.050 0.639 0.000 0.812 170 N CB 2.405 41.165 38.487 0.455 0.000 1.592 170 N HN 0.807 nan 8.380 nan 0.000 0.480 171 G N -0.060 109.171 108.800 0.718 0.000 2.718 171 G HA2 0.679 4.638 3.960 -0.001 0.000 0.295 171 G HA3 0.679 4.638 3.960 -0.001 0.000 0.295 171 G C -1.450 173.771 174.900 0.535 0.000 1.421 171 G CA -0.539 44.903 45.100 0.571 0.000 0.902 171 G HN 0.552 nan 8.290 nan 0.000 0.501 172 R N 0.292 121.063 120.500 0.452 0.000 2.566 172 R HA 0.430 4.769 4.340 -0.001 0.000 0.271 172 R C -1.851 174.697 176.300 0.414 0.000 1.071 172 R CA -0.925 55.434 56.100 0.432 0.000 0.915 172 R CB 2.030 32.565 30.300 0.390 0.000 1.228 172 R HN 0.606 nan 8.270 nan 0.000 0.449 173 W N 5.759 127.207 121.300 0.246 0.000 2.551 173 W HA 0.581 5.241 4.660 -0.001 0.000 0.330 173 W C -1.406 175.225 176.519 0.186 0.000 1.063 173 W CA -0.792 56.697 57.345 0.239 0.000 1.222 173 W CB 1.487 31.135 29.460 0.313 0.000 1.349 173 W HN 0.626 nan 8.180 nan 0.000 0.536 174 R N 3.190 123.492 120.500 -0.331 0.000 2.621 174 R HA 0.436 4.775 4.340 -0.001 0.000 0.284 174 R C -0.858 175.190 176.300 -0.420 0.000 0.998 174 R CA -0.561 55.422 56.100 -0.195 0.000 0.895 174 R CB 2.354 32.433 30.300 -0.367 0.000 1.195 174 R HN 0.469 nan 8.270 nan 0.000 0.450 175 S N 0.675 116.454 115.700 0.132 0.000 2.541 175 S HA 0.475 4.944 4.470 -0.001 0.000 0.280 175 S C -0.967 173.876 174.600 0.405 0.000 1.112 175 S CA -0.964 57.361 58.200 0.210 0.000 0.925 175 S CB 2.431 66.017 63.200 0.643 0.000 1.067 175 S HN 0.657 nan 8.310 nan 0.000 0.479 176 E N 1.635 121.940 120.200 0.175 0.000 2.241 176 E HA 0.420 4.770 4.350 -0.001 0.000 0.263 176 E C -2.045 174.523 176.600 -0.053 0.000 0.882 176 E CA -0.557 55.985 56.400 0.237 0.000 0.769 176 E CB 1.098 30.981 29.700 0.306 0.000 1.185 176 E HN 0.736 nan 8.360 nan 0.000 0.415 177 W N 3.794 125.114 121.300 0.034 0.000 2.532 177 W HA 0.427 5.087 4.660 -0.001 0.000 0.321 177 W C -0.370 175.995 176.519 -0.255 0.000 1.037 177 W CA -0.688 56.558 57.345 -0.165 0.000 1.220 177 W CB 1.702 31.096 29.460 -0.111 0.000 1.361 177 W HN 0.234 nan 8.180 nan 0.000 0.468 178 K N 3.622 123.873 120.400 -0.250 0.000 2.394 178 K HA 0.470 4.790 4.320 -0.001 0.000 0.260 178 K C -1.358 174.990 176.600 -0.421 0.000 0.967 178 K CA -0.807 55.352 56.287 -0.213 0.000 0.855 178 K CB 1.349 33.768 32.500 -0.135 0.000 1.101 178 K HN 0.223 nan 8.250 nan 0.000 0.433 179 F N 1.297 121.203 119.950 -0.072 0.000 2.361 179 F HA 0.219 4.745 4.527 -0.001 0.000 0.364 179 F C 0.462 176.242 175.800 -0.032 0.000 1.117 179 F CA -0.718 57.184 58.000 -0.163 0.000 1.071 179 F CB 1.708 40.401 39.000 -0.511 0.000 1.188 179 F HN 0.263 nan 8.300 nan 0.000 0.464 180 T N 5.389 120.000 114.554 0.096 0.000 2.781 180 T HA 0.405 4.755 4.350 -0.001 0.000 0.305 180 T C 0.057 174.809 174.700 0.087 0.000 1.001 180 T CA -0.350 61.792 62.100 0.070 0.000 0.950 180 T CB -0.023 68.859 68.868 0.023 0.000 0.955 180 T HN 0.177 nan 8.240 nan 0.000 0.471 181 I N 4.511 125.124 120.570 0.073 0.000 2.452 181 I HA 0.204 4.374 4.170 -0.001 0.000 0.287 181 I C 0.975 177.087 176.117 -0.009 0.000 1.079 181 I CA 0.369 61.690 61.300 0.035 0.000 1.387 181 I CB 0.611 38.555 38.000 -0.093 0.000 1.404 181 I HN 0.644 nan 8.210 nan 0.000 0.522 182 T N 4.135 118.698 114.554 0.015 0.000 3.296 182 T HA 0.411 4.760 4.350 -0.001 0.000 0.333 182 T C -2.523 172.185 174.700 0.014 0.000 1.280 182 T CA -1.892 60.210 62.100 0.003 0.000 1.558 182 T CB 0.419 69.296 68.868 0.015 0.000 0.929 182 T HN 0.098 nan 8.240 nan 0.000 0.596 183 P HA 0.091 nan 4.420 nan 0.000 0.263 183 P C -1.741 175.573 177.300 0.024 0.000 1.168 183 P CA -0.593 62.517 63.100 0.016 0.000 0.759 183 P CB 0.201 31.900 31.700 -0.002 0.000 0.782 184 P HA 0.117 nan 4.420 nan 0.000 0.257 184 P C -0.637 176.707 177.300 0.073 0.000 1.325 184 P CA 0.436 63.567 63.100 0.052 0.000 0.850 184 P CB 0.290 32.018 31.700 0.046 0.000 1.324 185 T N 0.334 114.933 114.554 0.074 0.000 2.881 185 T HA 0.656 5.006 4.350 -0.001 0.000 0.290 185 T C -0.635 174.137 174.700 0.119 0.000 1.000 185 T CA -0.457 61.702 62.100 0.099 0.000 0.978 185 T CB 2.066 70.979 68.868 0.076 0.000 0.997 185 T HN -0.035 nan 8.240 nan 0.000 0.443 186 A N 3.184 126.115 122.820 0.184 0.000 2.305 186 A HA 0.659 4.979 4.320 -0.001 0.000 0.322 186 A C -0.094 177.582 177.584 0.155 0.000 1.187 186 A CA -0.784 51.380 52.037 0.212 0.000 0.825 186 A CB 0.602 19.840 19.000 0.397 0.000 1.164 186 A HN 0.621 nan 8.150 nan 0.000 0.498 187 Q N 1.147 121.004 119.800 0.095 0.000 2.267 187 Q HA 0.399 4.739 4.340 -0.001 0.000 0.255 187 Q C -0.738 175.249 176.000 -0.021 0.000 0.923 187 Q CA -0.127 55.699 55.803 0.037 0.000 0.925 187 Q CB 1.586 30.331 28.738 0.012 0.000 1.195 187 Q HN 0.420 nan 8.270 nan 0.000 0.417 188 V N 1.595 121.476 119.914 -0.056 0.000 2.409 188 V HA 0.732 4.851 4.120 -0.001 0.000 0.291 188 V C -0.354 175.629 176.094 -0.185 0.000 1.020 188 V CA -0.771 61.413 62.300 -0.193 0.000 0.848 188 V CB 1.450 33.222 31.823 -0.084 0.000 0.990 188 V HN 0.815 nan 8.190 nan 0.000 0.430 189 A N 4.049 126.703 122.820 -0.276 0.000 2.386 189 A HA 1.032 5.352 4.320 -0.001 0.000 0.311 189 A C -0.352 176.977 177.584 -0.424 0.000 1.068 189 A CA -0.198 51.675 52.037 -0.272 0.000 0.743 189 A CB 1.870 20.755 19.000 -0.191 0.000 1.258 189 A HN 1.513 nan 8.150 nan 0.000 0.429 190 A N 0.888 123.376 122.820 -0.554 0.000 2.594 190 A HA 0.740 5.060 4.320 -0.001 0.000 0.295 190 A C -1.509 175.709 177.584 -0.611 0.000 1.071 190 A CA -0.461 51.061 52.037 -0.857 0.000 0.685 190 A CB 1.471 19.241 19.000 -2.049 0.000 1.285 190 A HN 1.451 nan 8.150 nan 0.000 0.405 191 V N 2.023 121.621 119.914 -0.527 0.000 2.483 191 V HA 0.470 4.590 4.120 -0.001 0.000 0.297 191 V C -0.620 175.237 176.094 -0.396 0.000 1.027 191 V CA -0.271 61.808 62.300 -0.368 0.000 0.855 191 V CB 1.287 32.963 31.823 -0.246 0.000 0.995 191 V HN 0.735 nan 8.190 nan 0.000 0.424 192 L N 4.699 125.664 121.223 -0.430 0.000 2.317 192 L HA 0.699 5.038 4.340 -0.001 0.000 0.281 192 L C -0.224 176.366 176.870 -0.466 0.000 1.024 192 L CA -0.624 53.912 54.840 -0.506 0.000 0.810 192 L CB 1.550 43.272 42.059 -0.562 0.000 1.240 192 L HN 0.524 nan 8.230 nan 0.000 0.427 193 K N 4.118 124.183 120.400 -0.558 0.000 2.468 193 K HA 0.730 5.050 4.320 -0.001 0.000 0.252 193 K C -1.366 175.080 176.600 -0.256 0.000 0.932 193 K CA -0.526 55.588 56.287 -0.287 0.000 0.794 193 K CB 3.024 35.370 32.500 -0.258 0.000 1.241 193 K HN 0.438 nan 8.250 nan 0.000 0.428 194 I N 1.757 122.342 120.570 0.025 0.000 2.647 194 I HA 0.308 4.478 4.170 -0.001 0.000 0.295 194 I C -1.002 175.214 176.117 0.163 0.000 1.078 194 I CA -0.742 60.650 61.300 0.153 0.000 1.048 194 I CB 2.425 40.584 38.000 0.264 0.000 1.239 194 I HN 0.520 nan 8.210 nan 0.000 0.421 195 Q N 4.841 124.763 119.800 0.203 0.000 2.271 195 Q HA 0.679 5.019 4.340 -0.001 0.000 0.268 195 Q C -2.152 174.016 176.000 0.281 0.000 1.021 195 Q CA -0.560 55.367 55.803 0.207 0.000 0.802 195 Q CB 2.921 31.759 28.738 0.166 0.000 1.282 195 Q HN 0.517 nan 8.270 nan 0.000 0.431 196 V N 3.314 123.399 119.914 0.286 0.000 2.656 196 V HA 0.456 4.576 4.120 -0.001 0.000 0.307 196 V C -1.001 175.343 176.094 0.418 0.000 1.051 196 V CA -0.684 61.829 62.300 0.356 0.000 0.893 196 V CB 1.946 33.946 31.823 0.295 0.000 0.999 196 V HN 0.819 nan 8.190 nan 0.000 0.426 197 H N 3.709 123.005 119.070 0.377 0.000 2.658 197 H HA 0.504 5.060 4.556 -0.001 0.000 0.337 197 H C -2.146 173.526 175.328 0.573 0.000 1.009 197 H CA -0.536 55.749 56.048 0.395 0.000 1.231 197 H CB 1.693 31.646 29.762 0.317 0.000 1.508 197 H HN 0.727 nan 8.280 nan 0.000 0.517 198 Y N 6.245 126.720 120.300 0.291 0.000 2.364 198 Y HA 0.221 4.771 4.550 -0.001 0.000 0.340 198 Y C -1.232 174.744 175.900 0.128 0.000 0.975 198 Y CA -0.710 57.498 58.100 0.179 0.000 1.089 198 Y CB 0.806 39.346 38.460 0.133 0.000 1.192 198 Y HN 0.684 nan 8.280 nan 0.000 0.454 199 Y N 2.352 122.266 120.300 -0.643 0.000 2.777 199 Y HA 0.387 4.936 4.550 -0.001 0.000 0.248 199 Y C -0.395 175.194 175.900 -0.518 0.000 1.127 199 Y CA -0.900 56.951 58.100 -0.416 0.000 1.149 199 Y CB -0.270 37.994 38.460 -0.326 0.000 1.230 199 Y HN 0.540 nan 8.280 nan 0.000 0.586 200 E N 2.828 122.466 120.200 -0.936 0.000 2.159 200 E HA 0.017 4.367 4.350 -0.001 0.000 0.272 200 E C -0.324 176.068 176.600 -0.346 0.000 1.138 200 E CA 0.177 56.083 56.400 -0.823 0.000 0.915 200 E CB 0.055 29.424 29.700 -0.551 0.000 1.028 200 E HN 0.414 nan 8.360 nan 0.000 0.423 201 D N 2.964 123.162 120.400 -0.338 0.000 2.708 201 D HA -0.191 4.448 4.640 -0.001 0.000 0.236 201 D C -0.095 176.190 176.300 -0.025 0.000 1.146 201 D CA 1.456 55.373 54.000 -0.138 0.000 0.662 201 D CB -1.135 39.607 40.800 -0.096 0.000 1.059 201 D HN 0.724 nan 8.370 nan 0.000 0.428 202 G N -0.284 108.517 108.800 0.003 0.000 2.325 202 G HA2 0.402 4.362 3.960 -0.001 0.000 0.295 202 G HA3 0.402 4.362 3.960 -0.001 0.000 0.295 202 G C -1.690 173.303 174.900 0.154 0.000 1.274 202 G CA -0.375 44.777 45.100 0.088 0.000 0.857 202 G HN 0.201 nan 8.290 nan 0.000 0.499 203 N N -0.577 118.242 118.700 0.199 0.000 2.629 203 N HA 0.513 5.252 4.740 -0.001 0.000 0.277 203 N C -1.595 174.082 175.510 0.280 0.000 1.188 203 N CA -0.286 52.940 53.050 0.293 0.000 0.835 203 N CB 1.768 40.387 38.487 0.219 0.000 1.420 203 N HN 0.540 nan 8.380 nan 0.000 0.542 204 V N 3.393 123.530 119.914 0.373 0.000 2.487 204 V HA 0.548 4.667 4.120 -0.001 0.000 0.298 204 V C -0.517 175.787 176.094 0.349 0.000 1.028 204 V CA -0.550 61.925 62.300 0.290 0.000 0.860 204 V CB 1.741 33.712 31.823 0.247 0.000 0.991 204 V HN 0.559 nan 8.190 nan 0.000 0.427 205 Q N 3.366 123.305 119.800 0.231 0.000 2.347 205 Q HA 0.563 4.903 4.340 -0.001 0.000 0.271 205 Q C -1.382 174.707 176.000 0.149 0.000 1.064 205 Q CA -0.957 54.978 55.803 0.220 0.000 0.800 205 Q CB 3.218 32.042 28.738 0.143 0.000 1.304 205 Q HN 0.601 nan 8.270 nan 0.000 0.438 206 L N 2.712 124.038 121.223 0.172 0.000 2.276 206 L HA 0.465 4.804 4.340 -0.001 0.000 0.286 206 L C -1.338 175.611 176.870 0.132 0.000 1.061 206 L CA -0.221 54.700 54.840 0.135 0.000 0.807 206 L CB 1.290 43.458 42.059 0.182 0.000 1.177 206 L HN 0.418 nan 8.230 nan 0.000 0.429 207 V N 4.738 124.710 119.914 0.095 0.000 2.483 207 V HA 0.718 4.838 4.120 -0.001 0.000 0.297 207 V C -0.338 175.820 176.094 0.105 0.000 1.027 207 V CA -0.320 62.038 62.300 0.097 0.000 0.855 207 V CB 1.564 33.427 31.823 0.066 0.000 0.995 207 V HN 0.871 nan 8.190 nan 0.000 0.424 208 S N 3.457 119.242 115.700 0.142 0.000 2.556 208 S HA 0.877 5.346 4.470 -0.001 0.000 0.271 208 S C -1.368 173.371 174.600 0.231 0.000 1.135 208 S CA -0.516 57.786 58.200 0.170 0.000 0.858 208 S CB 1.634 64.954 63.200 0.200 0.000 1.114 208 S HN 1.231 nan 8.310 nan 0.000 0.468 209 H N 0.436 119.542 119.070 0.060 0.000 3.064 209 H HA 0.725 5.280 4.556 -0.001 0.000 0.352 209 H C -1.396 173.823 175.328 -0.181 0.000 1.260 209 H CA -0.892 55.103 56.048 -0.088 0.000 1.160 209 H CB 1.269 30.949 29.762 -0.136 0.000 1.879 209 H HN 0.593 nan 8.280 nan 0.000 0.544 210 K N 1.632 121.786 120.400 -0.409 0.000 2.468 210 K HA 0.284 4.604 4.320 -0.001 0.000 0.252 210 K C -1.600 174.814 176.600 -0.310 0.000 0.932 210 K CA -0.855 55.162 56.287 -0.451 0.000 0.794 210 K CB 1.688 33.783 32.500 -0.674 0.000 1.241 210 K HN 0.713 nan 8.250 nan 0.000 0.428 211 D N 4.017 124.293 120.400 -0.208 0.000 2.198 211 D HA 0.313 4.953 4.640 -0.001 0.000 0.245 211 D C -0.098 176.072 176.300 -0.216 0.000 1.079 211 D CA -0.199 53.687 54.000 -0.190 0.000 0.854 211 D CB 1.135 41.871 40.800 -0.107 0.000 1.148 211 D HN 0.330 nan 8.370 nan 0.000 0.456 212 I N 1.595 121.990 120.570 -0.291 0.000 2.433 212 I HA 0.270 4.439 4.170 -0.001 0.000 0.292 212 I C 0.002 175.999 176.117 -0.200 0.000 1.001 212 I CA -0.568 60.584 61.300 -0.247 0.000 1.119 212 I CB 1.646 39.419 38.000 -0.378 0.000 1.289 212 I HN 0.261 nan 8.210 nan 0.000 0.438 213 Q N 4.547 124.287 119.800 -0.100 0.000 2.304 213 Q HA 0.510 4.850 4.340 -0.001 0.000 0.270 213 Q C -1.793 174.199 176.000 -0.013 0.000 1.035 213 Q CA -0.366 55.395 55.803 -0.070 0.000 0.781 213 Q CB 2.442 31.145 28.738 -0.057 0.000 1.261 213 Q HN 0.677 nan 8.270 nan 0.000 0.444 214 D N 0.471 120.872 120.400 0.002 0.000 2.838 214 D HA 0.529 5.168 4.640 -0.001 0.000 0.334 214 D C -1.749 174.584 176.300 0.054 0.000 1.315 214 D CA -0.007 54.023 54.000 0.050 0.000 0.917 214 D CB 2.020 42.885 40.800 0.108 0.000 1.435 214 D HN 0.544 nan 8.370 nan 0.000 0.517 215 S N -0.750 115.003 115.700 0.089 0.000 2.537 215 S HA 0.745 5.215 4.470 -0.001 0.000 0.270 215 S C -1.074 173.615 174.600 0.148 0.000 1.142 215 S CA -0.666 57.599 58.200 0.108 0.000 0.870 215 S CB 1.114 64.362 63.200 0.081 0.000 1.112 215 S HN 0.786 nan 8.310 nan 0.000 0.466 216 V N -0.826 119.207 119.914 0.199 0.000 3.007 216 V HA 0.646 4.765 4.120 -0.001 0.000 0.311 216 V C -0.696 175.524 176.094 0.210 0.000 1.120 216 V CA -1.097 61.340 62.300 0.228 0.000 0.980 216 V CB 1.702 33.737 31.823 0.352 0.000 1.033 216 V HN 0.925 nan 8.190 nan 0.000 0.429 217 Q N 1.269 121.164 119.800 0.158 0.000 2.337 217 Q HA 0.404 4.743 4.340 -0.001 0.000 0.270 217 Q C -0.374 175.715 176.000 0.150 0.000 1.002 217 Q CA 0.199 56.078 55.803 0.127 0.000 0.888 217 Q CB 1.986 30.774 28.738 0.084 0.000 1.222 217 Q HN 0.779 nan 8.270 nan 0.000 0.400 218 V N 2.113 122.114 119.914 0.145 0.000 2.547 218 V HA 0.540 4.660 4.120 -0.001 0.000 0.299 218 V C -0.149 176.031 176.094 0.143 0.000 1.040 218 V CA 0.181 62.582 62.300 0.168 0.000 0.913 218 V CB 1.930 33.863 31.823 0.183 0.000 0.992 218 V HN 0.924 nan 8.190 nan 0.000 0.449 219 S N 2.819 118.616 115.700 0.162 0.000 4.019 219 S HA 0.349 4.818 4.470 -0.001 0.000 0.199 219 S C 0.071 174.754 174.600 0.139 0.000 1.177 219 S CA 0.292 58.557 58.200 0.109 0.000 1.478 219 S CB 0.743 63.955 63.200 0.020 0.000 1.580 219 S HN 0.917 nan 8.310 nan 0.000 0.766 220 S N 1.993 117.674 115.700 -0.032 0.000 2.603 220 S HA 0.136 4.606 4.470 -0.001 0.000 0.268 220 S C 0.934 175.207 174.600 -0.545 0.000 1.317 220 S CA 0.121 58.231 58.200 -0.150 0.000 1.012 220 S CB 0.296 63.403 63.200 -0.157 0.000 0.926 220 S HN 0.606 nan 8.310 nan 0.000 0.539 221 D N 3.164 123.057 120.400 -0.845 0.000 2.106 221 D HA -0.164 4.475 4.640 -0.001 0.000 0.191 221 D C 1.932 177.640 176.300 -0.986 0.000 0.997 221 D CA 1.736 54.746 54.000 -1.651 0.000 0.834 221 D CB -1.056 38.982 40.800 -1.270 0.000 0.956 221 D HN 0.340 nan 8.370 nan 0.000 0.448 222 V N 0.605 120.177 119.914 -0.571 0.000 2.358 222 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 222 V C 2.769 178.654 176.094 -0.348 0.000 1.047 222 V CA 2.003 64.071 62.300 -0.386 0.000 1.035 222 V CB -0.827 30.844 31.823 -0.252 0.000 0.658 222 V HN 0.183 nan 8.190 nan 0.000 0.452 223 Q N 0.177 119.788 119.800 -0.315 0.000 2.167 223 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 223 Q C 2.139 177.966 176.000 -0.290 0.000 0.970 223 Q CA 2.285 57.947 55.803 -0.235 0.000 0.855 223 Q CB -0.565 28.077 28.738 -0.159 0.000 0.911 223 Q HN 0.668 nan 8.270 nan 0.000 0.438 224 T N 0.066 114.363 114.554 -0.428 0.000 2.770 224 T HA -0.043 4.307 4.350 -0.001 0.000 0.263 224 T C 1.768 175.997 174.700 -0.786 0.000 1.039 224 T CA 1.194 62.962 62.100 -0.554 0.000 1.142 224 T CB -0.646 67.909 68.868 -0.522 0.000 0.868 224 T HN 0.435 nan 8.240 nan 0.000 0.435 225 A N 2.173 124.579 122.820 -0.689 0.000 1.903 225 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 225 A C 2.251 179.649 177.584 -0.310 0.000 1.191 225 A CA 2.034 53.775 52.037 -0.494 0.000 0.638 225 A CB -0.588 18.202 19.000 -0.351 0.000 0.823 225 A HN 0.500 nan 8.150 nan 0.000 0.451 226 K N -0.736 119.512 120.400 -0.254 0.000 2.057 226 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 226 K C 2.035 178.563 176.600 -0.119 0.000 1.049 226 K CA 1.366 57.560 56.287 -0.153 0.000 0.931 226 K CB -0.163 32.262 32.500 -0.124 0.000 0.714 226 K HN 0.443 nan 8.250 nan 0.000 0.440 227 E N 0.530 120.650 120.200 -0.132 0.000 2.058 227 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 227 E C 2.002 178.659 176.600 0.095 0.000 0.997 227 E CA 1.284 57.672 56.400 -0.020 0.000 0.801 227 E CB -0.317 29.382 29.700 -0.001 0.000 0.746 227 E HN 0.373 nan 8.360 nan 0.000 0.450 228 F N 0.308 120.110 119.950 -0.246 0.000 2.075 228 F HA -0.216 4.310 4.527 -0.001 0.000 0.297 228 F C 2.454 178.045 175.800 -0.347 0.000 1.113 228 F CA 0.122 57.878 58.000 -0.407 0.000 1.218 228 F CB -0.230 38.252 39.000 -0.864 0.000 0.984 228 F HN 0.014 nan 8.300 nan 0.000 0.472 229 I N 0.778 121.266 120.570 -0.137 0.000 2.264 229 I HA -0.300 3.870 4.170 -0.001 0.000 0.248 229 I C 2.215 178.140 176.117 -0.320 0.000 1.111 229 I CA 1.506 62.619 61.300 -0.311 0.000 1.382 229 I CB -0.629 37.239 38.000 -0.221 0.000 1.060 229 I HN -0.037 nan 8.210 nan 0.000 0.418 230 K N 0.540 120.848 120.400 -0.153 0.000 2.057 230 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 230 K C 2.018 178.555 176.600 -0.105 0.000 1.050 230 K CA 1.268 57.498 56.287 -0.096 0.000 0.935 230 K CB -0.063 32.420 32.500 -0.028 0.000 0.715 230 K HN 0.085 nan 8.250 nan 0.000 0.439 231 I N 1.327 121.843 120.570 -0.089 0.000 2.163 231 I HA -0.274 3.895 4.170 -0.001 0.000 0.243 231 I C 2.254 178.201 176.117 -0.283 0.000 1.085 231 I CA 1.504 62.756 61.300 -0.081 0.000 1.347 231 I CB -0.910 37.105 38.000 0.025 0.000 1.044 231 I HN 0.239 nan 8.210 nan 0.000 0.408 232 I N 0.568 120.760 120.570 -0.629 0.000 2.163 232 I HA -0.317 3.853 4.170 -0.001 0.000 0.243 232 I C 2.639 178.505 176.117 -0.419 0.000 1.085 232 I CA 1.531 62.238 61.300 -0.987 0.000 1.347 232 I CB -0.393 36.891 38.000 -1.194 0.000 1.044 232 I HN 0.323 nan 8.210 nan 0.000 0.408 233 E N 1.231 121.169 120.200 -0.437 0.000 2.058 233 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 233 E C 1.942 178.576 176.600 0.057 0.000 0.997 233 E CA 1.622 57.943 56.400 -0.132 0.000 0.801 233 E CB 0.042 29.707 29.700 -0.058 0.000 0.746 233 E HN 0.421 nan 8.360 nan 0.000 0.450 234 N N 0.464 119.187 118.700 0.039 0.000 2.120 234 N HA -0.143 4.597 4.740 -0.001 0.000 0.188 234 N C 1.581 177.193 175.510 0.170 0.000 1.024 234 N CA 1.396 54.507 53.050 0.102 0.000 0.852 234 N CB -0.505 38.031 38.487 0.083 0.000 1.003 234 N HN 0.283 nan 8.380 nan 0.000 0.424 235 A N 1.374 124.326 122.820 0.220 0.000 1.873 235 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 235 A C 2.071 179.908 177.584 0.422 0.000 1.186 235 A CA 1.250 53.497 52.037 0.349 0.000 0.616 235 A CB -0.453 18.896 19.000 0.581 0.000 0.823 235 A HN 0.312 nan 8.150 nan 0.000 0.442 236 E N -0.014 120.468 120.200 0.470 0.000 2.106 236 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 236 E C 1.717 178.549 176.600 0.386 0.000 0.984 236 E CA 1.077 57.819 56.400 0.570 0.000 0.806 236 E CB -0.243 29.815 29.700 0.596 0.000 0.750 236 E HN 0.507 nan 8.360 nan 0.000 0.458 237 N N 1.181 120.035 118.700 0.257 0.000 2.120 237 N HA -0.186 4.553 4.740 -0.001 0.000 0.188 237 N C 1.703 177.324 175.510 0.185 0.000 1.024 237 N CA 0.957 54.112 53.050 0.174 0.000 0.852 237 N CB -0.246 38.325 38.487 0.140 0.000 1.003 237 N HN 0.286 nan 8.380 nan 0.000 0.424 238 E N -0.442 119.889 120.200 0.218 0.000 2.085 238 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 238 E C 1.794 178.553 176.600 0.264 0.000 0.994 238 E CA 0.933 57.457 56.400 0.206 0.000 0.801 238 E CB -0.151 29.669 29.700 0.200 0.000 0.743 238 E HN 0.380 nan 8.360 nan 0.000 0.453 239 Y N 1.426 121.845 120.300 0.197 0.000 2.163 239 Y HA -0.175 4.374 4.550 -0.001 0.000 0.288 239 Y C 2.098 178.128 175.900 0.218 0.000 1.136 239 Y CA 2.047 60.275 58.100 0.213 0.000 1.147 239 Y CB -0.513 38.128 38.460 0.301 0.000 0.987 239 Y HN 0.084 nan 8.280 nan 0.000 0.509 240 Q N -0.751 119.125 119.800 0.126 0.000 2.061 240 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 240 Q C 2.162 178.162 176.000 0.001 0.000 0.984 240 Q CA 2.581 58.376 55.803 -0.014 0.000 0.846 240 Q CB -0.424 28.320 28.738 0.009 0.000 0.902 240 Q HN 0.411 nan 8.270 nan 0.000 0.421 241 T N 0.710 115.296 114.554 0.055 0.000 2.720 241 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 241 T C 1.883 176.618 174.700 0.058 0.000 1.037 241 T CA 1.285 63.416 62.100 0.051 0.000 1.144 241 T CB -0.353 68.555 68.868 0.066 0.000 0.864 241 T HN 0.435 nan 8.240 nan 0.000 0.444 242 A N 0.846 123.715 122.820 0.082 0.000 1.933 242 A HA -0.001 4.318 4.320 -0.001 0.000 0.218 242 A C 2.276 179.897 177.584 0.062 0.000 1.175 242 A CA 1.110 53.199 52.037 0.086 0.000 0.628 242 A CB -0.725 18.358 19.000 0.138 0.000 0.814 242 A HN 0.528 nan 8.150 nan 0.000 0.444 243 I N -0.409 120.171 120.570 0.016 0.000 2.179 243 I HA -0.225 3.945 4.170 -0.001 0.000 0.242 243 I C 2.680 178.899 176.117 0.170 0.000 1.088 243 I CA 1.451 62.776 61.300 0.043 0.000 1.357 243 I CB -0.262 37.702 38.000 -0.060 0.000 1.051 243 I HN 0.227 nan 8.210 nan 0.000 0.409 244 S N 0.253 116.013 115.700 0.100 0.000 2.383 244 S HA -0.215 4.254 4.470 -0.001 0.000 0.229 244 S C 1.832 176.499 174.600 0.113 0.000 1.030 244 S CA 1.384 59.639 58.200 0.092 0.000 1.002 244 S CB -0.307 62.901 63.200 0.013 0.000 0.829 244 S HN 0.472 nan 8.310 nan 0.000 0.467 245 E N 1.044 121.293 120.200 0.082 0.000 2.150 245 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 245 E C 1.739 178.381 176.600 0.070 0.000 0.985 245 E CA 0.754 57.195 56.400 0.068 0.000 0.814 245 E CB -0.145 29.587 29.700 0.053 0.000 0.752 245 E HN 0.366 nan 8.360 nan 0.000 0.466 246 N N 0.277 119.019 118.700 0.069 0.000 2.142 246 N HA -0.134 4.605 4.740 -0.001 0.000 0.186 246 N C 1.564 177.072 175.510 -0.003 0.000 1.023 246 N CA 0.986 54.045 53.050 0.014 0.000 0.852 246 N CB -0.414 38.054 38.487 -0.033 0.000 0.998 246 N HN 0.237 nan 8.380 nan 0.000 0.424 247 Y N 1.321 121.614 120.300 -0.012 0.000 2.165 247 Y HA -0.234 4.315 4.550 -0.001 0.000 0.286 247 Y C 2.731 178.622 175.900 -0.016 0.000 1.155 247 Y CA 1.612 59.698 58.100 -0.023 0.000 1.164 247 Y CB -0.169 38.269 38.460 -0.037 0.000 0.978 247 Y HN 0.098 nan 8.280 nan 0.000 0.513 248 Q N -0.377 119.514 119.800 0.152 0.000 2.079 248 Q HA -0.132 4.207 4.340 -0.001 0.000 0.200 248 Q C 2.097 178.137 176.000 0.066 0.000 0.974 248 Q CA 2.327 58.184 55.803 0.090 0.000 0.840 248 Q CB -0.405 28.371 28.738 0.064 0.000 0.898 248 Q HN 0.332 nan 8.270 nan 0.000 0.430 249 T N 0.201 114.786 114.554 0.052 0.000 2.777 249 T HA -0.082 4.267 4.350 -0.001 0.000 0.266 249 T C 1.683 176.406 174.700 0.039 0.000 1.040 249 T CA 1.466 63.589 62.100 0.039 0.000 1.141 249 T CB -0.168 68.716 68.868 0.027 0.000 0.868 249 T HN 0.288 nan 8.240 nan 0.000 0.444 250 M N 1.025 120.638 119.600 0.021 0.000 2.213 250 M HA -0.087 4.393 4.480 -0.001 0.000 0.263 250 M C 2.511 178.861 176.300 0.083 0.000 1.062 250 M CA 1.208 56.521 55.300 0.021 0.000 1.105 250 M CB -0.307 32.256 32.600 -0.062 0.000 1.385 250 M HN 0.157 nan 8.290 nan 0.000 0.417 251 S N 0.046 115.794 115.700 0.081 0.000 2.362 251 S HA -0.084 4.386 4.470 -0.001 0.000 0.221 251 S C 1.302 175.993 174.600 0.152 0.000 1.032 251 S CA 1.035 59.305 58.200 0.117 0.000 0.973 251 S CB -0.195 63.052 63.200 0.078 0.000 0.849 251 S HN 0.424 nan 8.310 nan 0.000 0.465 252 D N 0.380 120.839 120.400 0.098 0.000 2.333 252 D HA 0.128 4.767 4.640 -0.001 0.000 0.208 252 D C 1.414 177.751 176.300 0.062 0.000 0.984 252 D CA 0.828 54.873 54.000 0.075 0.000 0.873 252 D CB 0.148 40.980 40.800 0.052 0.000 0.935 252 D HN 0.329 nan 8.370 nan 0.000 0.521 253 T N -1.124 113.469 114.554 0.065 0.000 3.330 253 T HA 0.022 4.371 4.350 -0.001 0.000 0.240 253 T C 1.900 176.628 174.700 0.046 0.000 0.988 253 T CA 0.471 62.596 62.100 0.043 0.000 1.253 253 T CB -0.296 68.592 68.868 0.032 0.000 1.163 253 T HN -0.091 nan 8.240 nan 0.000 0.382 254 T N 2.651 117.243 114.554 0.063 0.000 2.674 254 T HA -0.026 4.324 4.350 -0.001 0.000 0.265 254 T C 1.632 176.391 174.700 0.097 0.000 1.039 254 T CA 1.268 63.407 62.100 0.065 0.000 1.150 254 T CB -0.518 68.387 68.868 0.062 0.000 0.864 254 T HN 0.233 nan 8.240 nan 0.000 0.427 255 F N 2.298 122.245 119.950 -0.006 0.000 2.102 255 F HA -0.019 4.508 4.527 -0.001 0.000 0.298 255 F C 2.179 177.979 175.800 0.000 0.000 1.105 255 F CA 1.189 59.188 58.000 -0.003 0.000 1.239 255 F CB -0.313 38.686 39.000 -0.001 0.000 0.991 255 F HN -0.036 nan 8.300 nan 0.000 0.474 256 K N 0.095 120.437 120.400 -0.097 0.000 2.074 256 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 256 K C 2.218 178.712 176.600 -0.177 0.000 1.048 256 K CA 1.407 57.583 56.287 -0.185 0.000 0.926 256 K CB -0.603 31.872 32.500 -0.041 0.000 0.713 256 K HN 0.367 nan 8.250 nan 0.000 0.444 257 A N 1.036 123.796 122.820 -0.099 0.000 2.066 257 A HA -0.047 4.273 4.320 -0.001 0.000 0.218 257 A C 2.021 179.549 177.584 -0.093 0.000 1.157 257 A CA 0.867 52.859 52.037 -0.075 0.000 0.670 257 A CB -0.372 18.608 19.000 -0.035 0.000 0.804 257 A HN 0.142 nan 8.150 nan 0.000 0.453 258 L N -1.646 119.500 121.223 -0.127 0.000 2.056 258 L HA 0.014 4.353 4.340 -0.001 0.000 0.207 258 L C 1.497 178.286 176.870 -0.135 0.000 1.078 258 L CA 0.965 55.740 54.840 -0.108 0.000 0.749 258 L CB -0.045 41.962 42.059 -0.086 0.000 0.901 258 L HN 0.395 nan 8.230 nan 0.000 0.433 259 R N -0.486 119.880 120.500 -0.222 0.000 2.535 259 R HA 0.320 4.660 4.340 -0.001 0.000 0.274 259 R C -0.818 175.364 176.300 -0.198 0.000 1.090 259 R CA -0.690 55.303 56.100 -0.179 0.000 0.930 259 R CB 1.524 31.728 30.300 -0.161 0.000 1.223 259 R HN -0.007 nan 8.270 nan 0.000 0.441 260 R N 2.089 122.515 120.500 -0.123 0.000 2.694 260 R HA 0.003 4.342 4.340 -0.001 0.000 0.268 260 R C 0.916 177.163 176.300 -0.089 0.000 1.061 260 R CA 0.122 56.163 56.100 -0.099 0.000 1.133 260 R CB 0.655 30.915 30.300 -0.066 0.000 1.020 260 R HN 0.665 nan 8.270 nan 0.000 0.475 261 Q N 0.568 120.328 119.800 -0.067 0.000 2.083 261 Q HA 0.012 4.351 4.340 -0.001 0.000 0.198 261 Q C 0.276 176.264 176.000 -0.020 0.000 0.969 261 Q CA 1.045 56.827 55.803 -0.035 0.000 0.838 261 Q CB 0.192 28.921 28.738 -0.016 0.000 0.900 261 Q HN 0.415 nan 8.270 nan 0.000 0.436 262 L N -0.318 120.890 121.223 -0.024 0.000 2.415 262 L HA 0.442 4.782 4.340 -0.001 0.000 0.256 262 L C -2.458 174.392 176.870 -0.033 0.000 1.010 262 L CA -2.484 52.343 54.840 -0.021 0.000 0.826 262 L CB 2.129 44.181 42.059 -0.013 0.000 1.405 262 L HN -0.144 nan 8.230 nan 0.000 0.410 263 P HA -0.003 nan 4.420 nan 0.000 0.272 263 P C 0.911 178.186 177.300 -0.041 0.000 1.254 263 P CA -0.467 62.603 63.100 -0.050 0.000 0.795 263 P CB 0.449 32.109 31.700 -0.068 0.000 1.022 264 V N -1.897 117.991 119.914 -0.042 0.000 2.594 264 V HA -0.221 3.899 4.120 -0.001 0.000 0.253 264 V C 1.783 177.858 176.094 -0.031 0.000 1.069 264 V CA 2.380 64.659 62.300 -0.034 0.000 1.082 264 V CB -2.543 29.260 31.823 -0.034 0.000 0.680 264 V HN 0.689 nan 8.190 nan 0.000 0.469 265 T N -2.467 112.065 114.554 -0.037 0.000 3.051 265 T HA -0.089 4.260 4.350 -0.001 0.000 0.269 265 T C 1.275 175.960 174.700 -0.025 0.000 1.127 265 T CA 0.852 62.932 62.100 -0.032 0.000 1.107 265 T CB -0.638 68.206 68.868 -0.040 0.000 0.898 265 T HN 0.618 nan 8.240 nan 0.000 0.517 266 R N 0.149 120.635 120.500 -0.023 0.000 3.758 266 R HA -0.134 4.206 4.340 -0.001 0.000 0.299 266 R C -0.053 176.240 176.300 -0.011 0.000 1.182 266 R CA 1.023 57.114 56.100 -0.016 0.000 0.809 266 R CB -2.621 27.672 30.300 -0.011 0.000 1.249 266 R HN 0.577 nan 8.270 nan 0.000 0.497 267 T N -0.659 113.885 114.554 -0.016 0.000 2.896 267 T HA 0.402 4.751 4.350 -0.001 0.000 0.297 267 T C -0.445 174.247 174.700 -0.013 0.000 1.108 267 T CA -0.899 61.195 62.100 -0.009 0.000 1.004 267 T CB 1.447 70.310 68.868 -0.010 0.000 1.159 267 T HN 0.093 nan 8.240 nan 0.000 0.499 268 K N 1.958 122.362 120.400 0.007 0.000 2.286 268 K HA 0.266 4.586 4.320 -0.001 0.000 0.256 268 K C 0.344 176.928 176.600 -0.028 0.000 0.999 268 K CA -0.203 56.094 56.287 0.017 0.000 0.908 268 K CB 0.360 32.902 32.500 0.070 0.000 0.981 268 K HN 0.514 nan 8.250 nan 0.000 0.500 269 I N 1.679 122.196 120.570 -0.088 0.000 2.710 269 I HA -0.140 4.030 4.170 -0.001 0.000 0.286 269 I C 0.672 176.655 176.117 -0.224 0.000 1.181 269 I CA 0.213 61.336 61.300 -0.295 0.000 1.430 269 I CB 0.168 37.745 38.000 -0.705 0.000 1.367 269 I HN 0.516 nan 8.210 nan 0.000 0.577 270 D N 6.035 126.318 120.400 -0.196 0.000 2.422 270 D HA 0.050 4.689 4.640 -0.001 0.000 0.227 270 D C 0.467 176.714 176.300 -0.089 0.000 1.190 270 D CA -0.203 53.758 54.000 -0.065 0.000 0.905 270 D CB 0.388 41.165 40.800 -0.038 0.000 1.034 270 D HN 0.333 nan 8.370 nan 0.000 0.507 271 W N 2.740 124.040 121.300 -0.000 0.000 2.402 271 W HA -0.092 4.568 4.660 -0.001 0.000 0.286 271 W C 1.787 178.306 176.519 -0.000 0.000 1.221 271 W CA 0.103 57.448 57.345 -0.000 0.000 1.257 271 W CB -0.134 29.326 29.460 0.000 0.000 1.120 271 W HN 0.392 nan 8.180 nan 0.000 0.551 272 N N 0.533 119.349 118.700 0.194 0.000 2.166 272 N HA -0.181 4.559 4.740 -0.001 0.000 0.186 272 N C 1.538 177.085 175.510 0.061 0.000 1.019 272 N CA 1.462 54.580 53.050 0.113 0.000 0.856 272 N CB -0.764 37.771 38.487 0.080 0.000 0.993 272 N HN 0.230 nan 8.380 nan 0.000 0.426 273 K N 0.573 120.988 120.400 0.025 0.000 2.026 273 K HA -0.050 4.270 4.320 -0.001 0.000 0.208 273 K C 1.898 178.481 176.600 -0.028 0.000 1.048 273 K CA 0.803 57.083 56.287 -0.012 0.000 0.929 273 K CB -0.229 32.246 32.500 -0.041 0.000 0.713 273 K HN -0.030 nan 8.250 nan 0.000 0.439 274 I N 1.293 121.827 120.570 -0.061 0.000 2.423 274 I HA -0.225 3.945 4.170 -0.001 0.000 0.254 274 I C 1.604 177.721 176.117 0.000 0.000 1.151 274 I CA 1.239 62.488 61.300 -0.084 0.000 1.421 274 I CB 0.073 37.940 38.000 -0.223 0.000 1.079 274 I HN 0.208 nan 8.210 nan 0.000 0.431 275 L N -0.977 120.276 121.223 0.050 0.000 2.509 275 L HA 0.051 4.391 4.340 -0.001 0.000 0.222 275 L C 1.430 178.322 176.870 0.037 0.000 1.123 275 L CA -0.183 54.697 54.840 0.066 0.000 0.856 275 L CB -0.483 41.634 42.059 0.096 0.000 0.985 275 L HN 0.038 nan 8.230 nan 0.000 0.456 276 S N 0.000 115.713 115.700 0.021 0.000 2.498 276 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 276 S CA 0.000 58.207 58.200 0.012 0.000 1.107 276 S CB 0.000 63.202 63.200 0.004 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517