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_M 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 1.323 117.008 115.700 -0.025 0.000 2.632 9 S HA 0.361 4.831 4.470 0.000 0.000 0.267 9 S C 0.637 175.220 174.600 -0.028 0.000 1.276 9 S CA -0.146 58.040 58.200 -0.024 0.000 0.998 9 S CB 1.380 64.566 63.200 -0.023 0.000 0.953 9 S HN 0.704 nan 8.310 nan 0.000 0.547 10 D N 0.982 121.367 120.400 -0.024 0.000 2.149 10 D HA -0.089 4.551 4.640 0.000 0.000 0.198 10 D C 1.814 178.096 176.300 -0.030 0.000 0.990 10 D CA 1.585 55.569 54.000 -0.026 0.000 0.839 10 D CB -0.234 40.555 40.800 -0.019 0.000 0.948 10 D HN 0.790 nan 8.370 nan 0.000 0.460 11 E N 0.038 120.221 120.200 -0.028 0.000 2.077 11 E HA -0.195 4.155 4.350 0.000 0.000 0.193 11 E C 1.879 178.454 176.600 -0.043 0.000 0.989 11 E CA 0.916 57.297 56.400 -0.031 0.000 0.800 11 E CB 0.048 29.732 29.700 -0.027 0.000 0.746 11 E HN 0.157 nan 8.360 nan 0.000 0.452 12 E N 1.451 121.624 120.200 -0.046 0.000 2.106 12 E HA -0.147 4.203 4.350 0.000 0.000 0.192 12 E C 1.626 178.178 176.600 -0.080 0.000 0.984 12 E CA 1.265 57.630 56.400 -0.059 0.000 0.806 12 E CB 0.106 29.776 29.700 -0.051 0.000 0.750 12 E HN 0.066 nan 8.360 nan 0.000 0.458 13 K N -0.237 120.122 120.400 -0.069 0.000 2.026 13 K HA -0.093 4.227 4.320 0.000 0.000 0.208 13 K C 2.159 178.699 176.600 -0.100 0.000 1.048 13 K CA 1.363 57.600 56.287 -0.082 0.000 0.929 13 K CB -0.409 32.057 32.500 -0.056 0.000 0.713 13 K HN 0.083 nan 8.250 nan 0.000 0.439 14 V N 1.831 121.700 119.914 -0.075 0.000 2.515 14 V HA -0.200 3.920 4.120 0.000 0.000 0.250 14 V C 2.422 178.464 176.094 -0.087 0.000 1.058 14 V CA 1.405 63.661 62.300 -0.074 0.000 1.064 14 V CB -0.374 31.424 31.823 -0.042 0.000 0.675 14 V HN 0.277 nan 8.190 nan 0.000 0.461 15 R N -0.191 120.258 120.500 -0.085 0.000 2.081 15 R HA -0.135 4.205 4.340 0.000 0.000 0.235 15 R C 2.202 178.401 176.300 -0.167 0.000 1.131 15 R CA 2.241 58.288 56.100 -0.088 0.000 0.960 15 R CB -0.377 29.876 30.300 -0.078 0.000 0.856 15 R HN 0.539 nan 8.270 nan 0.000 0.436 16 I N 0.853 121.281 120.570 -0.238 0.000 2.226 16 I HA -0.236 3.934 4.170 0.000 0.000 0.245 16 I C 2.607 178.386 176.117 -0.563 0.000 1.100 16 I CA 1.247 62.273 61.300 -0.456 0.000 1.374 16 I CB -0.363 37.355 38.000 -0.470 0.000 1.057 16 I HN 0.302 nan 8.210 nan 0.000 0.413 17 A N 0.771 123.402 122.820 -0.315 0.000 1.883 17 A HA -0.202 4.118 4.320 0.000 0.000 0.217 17 A C 2.551 180.045 177.584 -0.150 0.000 1.186 17 A CA 1.979 53.905 52.037 -0.185 0.000 0.624 17 A CB -0.904 18.025 19.000 -0.119 0.000 0.822 17 A HN 0.432 nan 8.150 nan 0.000 0.444 18 A N -0.186 122.534 122.820 -0.167 0.000 1.877 18 A HA -0.194 4.126 4.320 0.000 0.000 0.216 18 A C 2.140 179.628 177.584 -0.160 0.000 1.186 18 A CA 2.123 54.051 52.037 -0.181 0.000 0.620 18 A CB -0.542 18.381 19.000 -0.129 0.000 0.822 18 A HN 0.582 nan 8.150 nan 0.000 0.443 19 K N -1.435 118.856 120.400 -0.182 0.000 2.020 19 K HA -0.202 4.118 4.320 0.000 0.000 0.212 19 K C 1.741 178.257 176.600 -0.140 0.000 1.050 19 K CA 1.962 58.109 56.287 -0.233 0.000 0.929 19 K CB -0.379 31.999 32.500 -0.204 0.000 0.714 19 K HN 0.317 nan 8.250 nan 0.000 0.443 20 F N 1.399 121.285 119.950 -0.107 0.000 2.069 20 F HA -0.161 4.366 4.527 0.000 0.000 0.298 20 F C 2.273 178.017 175.800 -0.093 0.000 1.113 20 F CA 0.912 58.879 58.000 -0.056 0.000 1.214 20 F CB -0.848 38.111 39.000 -0.068 0.000 0.978 20 F HN 0.029 nan 8.300 nan 0.000 0.474 21 I N -0.051 120.561 120.570 0.069 0.000 2.264 21 I HA -0.326 3.844 4.170 0.000 0.000 0.248 21 I C 2.335 178.460 176.117 0.012 0.000 1.111 21 I CA 1.979 63.246 61.300 -0.055 0.000 1.382 21 I CB -0.742 37.224 38.000 -0.058 0.000 1.060 21 I HN 0.229 nan 8.210 nan 0.000 0.418 22 T N -3.494 111.066 114.554 0.010 0.000 3.085 22 T HA -0.113 4.237 4.350 0.000 0.000 0.263 22 T C 1.176 175.999 174.700 0.205 0.000 1.127 22 T CA 0.931 63.104 62.100 0.122 0.000 1.103 22 T CB -0.565 68.267 68.868 -0.060 0.000 0.921 22 T HN 0.496 nan 8.240 nan 0.000 0.510 23 H N 0.567 119.762 119.070 0.208 0.000 2.505 23 H HA 0.649 5.205 4.556 0.000 0.000 0.286 23 H C 1.005 176.411 175.328 0.130 0.000 1.072 23 H CA -0.664 55.486 56.048 0.169 0.000 1.141 23 H CB 0.272 30.114 29.762 0.133 0.000 1.550 23 H HN 0.470 nan 8.280 nan 0.000 0.547 24 A N 2.945 125.907 122.820 0.236 0.000 2.540 24 A HA 0.113 4.433 4.320 0.000 0.000 0.239 24 A C -1.890 175.848 177.584 0.256 0.000 1.061 24 A CA -0.994 51.114 52.037 0.117 0.000 0.758 24 A CB 0.095 19.046 19.000 -0.083 0.000 0.991 24 A HN 0.174 nan 8.150 nan 0.000 0.502 25 P HA 0.271 nan 4.420 nan 0.000 0.274 25 P C -2.774 174.648 177.300 0.204 0.000 1.256 25 P CA -1.581 61.588 63.100 0.116 0.000 0.795 25 P CB -0.558 31.116 31.700 -0.044 0.000 1.038 26 P HA 0.096 nan 4.420 nan 0.000 0.268 26 P C 1.002 178.208 177.300 -0.156 0.000 1.204 26 P CA 1.096 64.319 63.100 0.206 0.000 0.768 26 P CB -0.174 31.757 31.700 0.386 0.000 0.842 27 G N 2.634 111.079 108.800 -0.591 0.000 2.179 27 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 27 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 27 G C 0.426 175.068 174.900 -0.430 0.000 0.977 27 G CA 0.049 44.376 45.100 -1.288 0.000 0.641 27 G HN 0.601 nan 8.290 nan 0.000 0.533 28 E N -1.028 119.085 120.200 -0.145 0.000 2.693 28 E HA 0.353 4.703 4.350 0.000 0.000 0.214 28 E C 1.307 177.883 176.600 -0.041 0.000 0.990 28 E CA -0.679 55.676 56.400 -0.075 0.000 1.047 28 E CB 0.185 29.837 29.700 -0.080 0.000 1.039 28 E HN 0.385 nan 8.360 nan 0.000 0.475 29 F N 2.440 122.301 119.950 -0.147 0.000 2.091 29 F HA -0.290 4.237 4.527 0.000 0.000 0.299 29 F C 1.639 177.382 175.800 -0.094 0.000 1.103 29 F CA 1.850 59.704 58.000 -0.244 0.000 1.228 29 F CB 0.076 38.858 39.000 -0.364 0.000 0.984 29 F HN 0.028 nan 8.300 nan 0.000 0.477 30 N N 0.526 119.267 118.700 0.068 0.000 2.120 30 N HA -0.157 4.583 4.740 0.000 0.000 0.188 30 N C 1.647 177.153 175.510 -0.007 0.000 1.024 30 N CA 1.615 54.697 53.050 0.053 0.000 0.852 30 N CB -0.526 38.014 38.487 0.089 0.000 1.003 30 N HN 0.349 nan 8.380 nan 0.000 0.424 31 E N 0.194 120.366 120.200 -0.046 0.000 2.077 31 E HA -0.041 4.309 4.350 0.000 0.000 0.193 31 E C 2.072 178.603 176.600 -0.114 0.000 0.989 31 E CA 0.457 56.820 56.400 -0.061 0.000 0.800 31 E CB -0.378 29.285 29.700 -0.062 0.000 0.746 31 E HN 0.061 nan 8.360 nan 0.000 0.452 32 V N 0.626 120.435 119.914 -0.175 0.000 2.358 32 V HA -0.210 3.910 4.120 0.000 0.000 0.246 32 V C 1.968 177.920 176.094 -0.236 0.000 1.047 32 V CA 1.675 63.845 62.300 -0.217 0.000 1.035 32 V CB -0.498 31.178 31.823 -0.244 0.000 0.658 32 V HN 0.237 nan 8.190 nan 0.000 0.452 33 F N 1.816 121.485 119.950 -0.468 0.000 2.095 33 F HA -0.209 4.318 4.527 0.000 0.000 0.298 33 F C 2.360 178.052 175.800 -0.181 0.000 1.104 33 F CA 2.039 59.800 58.000 -0.398 0.000 1.232 33 F CB -0.408 38.275 39.000 -0.529 0.000 0.987 33 F HN 0.173 nan 8.300 nan 0.000 0.475 34 N N 0.757 119.359 118.700 -0.164 0.000 2.120 34 N HA -0.178 4.562 4.740 0.000 0.000 0.188 34 N C 1.475 176.855 175.510 -0.217 0.000 1.024 34 N CA 1.601 54.540 53.050 -0.185 0.000 0.852 34 N CB -0.696 37.775 38.487 -0.026 0.000 1.003 34 N HN 0.350 nan 8.380 nan 0.000 0.424 35 D N 0.744 121.040 120.400 -0.174 0.000 2.106 35 D HA -0.116 4.524 4.640 0.000 0.000 0.191 35 D C 2.151 178.354 176.300 -0.162 0.000 0.997 35 D CA 0.777 54.689 54.000 -0.148 0.000 0.834 35 D CB -0.545 40.170 40.800 -0.142 0.000 0.956 35 D HN 0.004 nan 8.370 nan 0.000 0.448 36 V N 0.935 120.730 119.914 -0.199 0.000 2.332 36 V HA -0.232 3.888 4.120 0.000 0.000 0.248 36 V C 2.587 178.541 176.094 -0.234 0.000 1.055 36 V CA 1.719 63.925 62.300 -0.156 0.000 1.038 36 V CB -0.480 31.260 31.823 -0.138 0.000 0.651 36 V HN 0.176 nan 8.190 nan 0.000 0.450 37 R N -0.149 120.096 120.500 -0.424 0.000 2.091 37 R HA -0.147 4.193 4.340 0.000 0.000 0.238 37 R C 2.236 178.417 176.300 -0.198 0.000 1.136 37 R CA 1.682 57.549 56.100 -0.388 0.000 0.959 37 R CB -0.250 29.699 30.300 -0.585 0.000 0.856 37 R HN 0.470 nan 8.270 nan 0.000 0.437 38 L N 0.504 121.628 121.223 -0.166 0.000 2.156 38 L HA -0.130 4.210 4.340 0.000 0.000 0.208 38 L C 2.396 179.223 176.870 -0.072 0.000 1.095 38 L CA 0.744 55.526 54.840 -0.096 0.000 0.770 38 L CB -0.296 41.716 42.059 -0.079 0.000 0.914 38 L HN 0.239 nan 8.230 nan 0.000 0.439 39 L N -0.679 120.501 121.223 -0.072 0.000 2.056 39 L HA -0.219 4.121 4.340 0.000 0.000 0.207 39 L C 2.501 179.349 176.870 -0.037 0.000 1.078 39 L CA 0.835 55.652 54.840 -0.039 0.000 0.749 39 L CB -0.410 41.642 42.059 -0.012 0.000 0.901 39 L HN 0.210 nan 8.230 nan 0.000 0.433 40 L N 0.347 121.537 121.223 -0.054 0.000 2.093 40 L HA -0.119 4.221 4.340 0.000 0.000 0.208 40 L C 1.078 177.923 176.870 -0.042 0.000 1.085 40 L CA 1.131 55.941 54.840 -0.050 0.000 0.755 40 L CB -0.575 41.444 42.059 -0.067 0.000 0.904 40 L HN 0.440 nan 8.230 nan 0.000 0.435 41 N N 1.253 119.923 118.700 -0.050 0.000 2.725 41 N HA -0.277 4.463 4.740 0.000 0.000 0.251 41 N C -0.735 174.760 175.510 -0.025 0.000 1.031 41 N CA 0.918 53.947 53.050 -0.036 0.000 0.720 41 N CB -1.559 36.911 38.487 -0.028 0.000 0.930 41 N HN 0.612 nan 8.380 nan 0.000 0.543 42 N N 0.252 118.937 118.700 -0.025 0.000 3.151 42 N HA 0.129 4.869 4.740 0.000 0.000 0.219 42 N C -0.317 175.192 175.510 -0.001 0.000 1.434 42 N CA -0.377 52.666 53.050 -0.011 0.000 0.767 42 N CB 0.531 39.011 38.487 -0.012 0.000 1.564 42 N HN 0.004 nan 8.380 nan 0.000 0.612 43 D N 1.069 121.475 120.400 0.010 0.000 2.144 43 D HA -0.080 4.560 4.640 0.000 0.000 0.199 43 D C 1.193 177.522 176.300 0.048 0.000 0.984 43 D CA 1.243 55.265 54.000 0.035 0.000 0.834 43 D CB 0.262 41.089 40.800 0.043 0.000 0.955 43 D HN 0.629 nan 8.370 nan 0.000 0.465 44 N N -0.009 118.712 118.700 0.034 0.000 2.058 44 N HA -0.141 4.599 4.740 0.000 0.000 0.191 44 N C 1.738 177.268 175.510 0.033 0.000 1.037 44 N CA 0.460 53.531 53.050 0.035 0.000 0.848 44 N CB -0.126 38.375 38.487 0.024 0.000 1.021 44 N HN 0.021 nan 8.380 nan 0.000 0.422 45 L N 0.992 122.227 121.223 0.019 0.000 2.042 45 L HA -0.099 4.241 4.340 0.000 0.000 0.210 45 L C 1.949 178.829 176.870 0.017 0.000 1.076 45 L CA 1.364 56.211 54.840 0.011 0.000 0.749 45 L CB -0.686 41.371 42.059 -0.003 0.000 0.893 45 L HN 0.207 nan 8.230 nan 0.000 0.432 46 L N -0.480 120.758 121.223 0.024 0.000 2.046 46 L HA -0.180 4.160 4.340 0.000 0.000 0.208 46 L C 2.732 179.650 176.870 0.081 0.000 1.077 46 L CA 1.921 56.783 54.840 0.037 0.000 0.747 46 L CB -0.693 41.395 42.059 0.050 0.000 0.896 46 L HN 0.313 nan 8.230 nan 0.000 0.432 47 R N 0.019 120.586 120.500 0.112 0.000 2.083 47 R HA -0.196 4.144 4.340 0.000 0.000 0.237 47 R C 2.328 178.687 176.300 0.099 0.000 1.137 47 R CA 1.922 58.107 56.100 0.142 0.000 0.951 47 R CB -0.572 29.800 30.300 0.120 0.000 0.851 47 R HN 0.608 nan 8.270 nan 0.000 0.434 48 E N -0.986 119.254 120.200 0.066 0.000 2.299 48 E HA -0.036 4.314 4.350 0.000 0.000 0.193 48 E C 1.167 177.797 176.600 0.050 0.000 0.998 48 E CA 1.351 57.783 56.400 0.053 0.000 0.851 48 E CB 0.115 29.838 29.700 0.038 0.000 0.795 48 E HN 0.465 nan 8.360 nan 0.000 0.492 49 G N -0.139 108.684 108.800 0.038 0.000 2.944 49 G HA2 0.333 4.293 3.960 0.000 0.000 0.220 49 G HA3 0.333 4.293 3.960 0.000 0.000 0.220 49 G C 0.996 175.925 174.900 0.049 0.000 1.100 49 G CA 0.389 45.515 45.100 0.043 0.000 0.780 49 G HN 0.296 nan 8.290 nan 0.000 0.539 50 A N 0.017 122.803 122.820 -0.057 0.000 2.609 50 A HA 0.744 5.064 4.320 0.000 0.000 0.286 50 A C 1.948 179.212 177.584 -0.533 0.000 1.138 50 A CA 1.065 52.910 52.037 -0.319 0.000 0.960 50 A CB 0.070 18.903 19.000 -0.278 0.000 1.208 50 A HN 0.439 nan 8.150 nan 0.000 0.541 51 A N 0.918 123.621 122.820 -0.194 0.000 1.908 51 A HA -0.220 4.100 4.320 0.000 0.000 0.218 51 A C 1.998 179.467 177.584 -0.192 0.000 1.181 51 A CA 1.830 53.816 52.037 -0.084 0.000 0.627 51 A CB -1.028 18.029 19.000 0.095 0.000 0.818 51 A HN 0.864 nan 8.150 nan 0.000 0.445 52 H N -1.211 117.779 119.070 -0.133 0.000 2.456 52 H HA 0.112 4.668 4.556 0.000 0.000 0.296 52 H C 2.003 177.234 175.328 -0.162 0.000 1.079 52 H CA 1.311 57.293 56.048 -0.111 0.000 1.322 52 H CB -0.744 28.968 29.762 -0.084 0.000 1.388 52 H HN 0.407 nan 8.280 nan 0.000 0.538 53 A N 1.206 123.475 122.820 -0.919 0.000 1.972 53 A HA -0.077 4.243 4.320 0.000 0.000 0.219 53 A C 1.960 179.403 177.584 -0.235 0.000 1.169 53 A CA 1.154 52.821 52.037 -0.618 0.000 0.635 53 A CB -0.902 17.677 19.000 -0.702 0.000 0.810 53 A HN 0.285 nan 8.150 nan 0.000 0.446 54 F N 0.199 120.141 119.950 -0.013 0.000 2.113 54 F HA 0.022 4.549 4.527 0.000 0.000 0.297 54 F C 2.795 178.527 175.800 -0.113 0.000 1.103 54 F CA 0.589 58.589 58.000 -0.000 0.000 1.248 54 F CB -1.126 37.866 39.000 -0.014 0.000 0.999 54 F HN 0.230 nan 8.300 nan 0.000 0.475 55 A N -0.269 122.423 122.820 -0.214 0.000 1.877 55 A HA -0.254 4.066 4.320 0.000 0.000 0.216 55 A C 2.243 179.793 177.584 -0.057 0.000 1.186 55 A CA 1.767 53.453 52.037 -0.586 0.000 0.620 55 A CB -1.090 17.561 19.000 -0.580 0.000 0.822 55 A HN 0.459 nan 8.150 nan 0.000 0.443 56 Q N -1.814 117.993 119.800 0.011 0.000 2.077 56 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 56 Q C 1.967 178.035 176.000 0.113 0.000 0.989 56 Q CA 2.317 58.164 55.803 0.075 0.000 0.853 56 Q CB -0.366 28.430 28.738 0.097 0.000 0.907 56 Q HN 0.776 nan 8.270 nan 0.000 0.418 57 Y N 1.307 121.636 120.300 0.047 0.000 2.097 57 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 57 Y C 1.958 177.898 175.900 0.066 0.000 1.152 57 Y CA 2.127 60.277 58.100 0.083 0.000 1.136 57 Y CB -0.325 38.234 38.460 0.166 0.000 0.975 57 Y HN 0.244 nan 8.280 nan 0.000 0.498 58 N N 0.139 118.936 118.700 0.162 0.000 2.069 58 N HA -0.219 4.521 4.740 0.000 0.000 0.191 58 N C 1.863 177.384 175.510 0.017 0.000 1.031 58 N CA 2.189 55.300 53.050 0.100 0.000 0.852 58 N CB -0.502 38.174 38.487 0.315 0.000 1.018 58 N HN 0.483 nan 8.380 nan 0.000 0.423 59 M N 0.185 119.823 119.600 0.063 0.000 2.254 59 M HA -0.081 4.399 4.480 0.000 0.000 0.265 59 M C 1.502 177.880 176.300 0.130 0.000 1.066 59 M CA 0.949 56.308 55.300 0.097 0.000 1.123 59 M CB -0.127 32.550 32.600 0.128 0.000 1.388 59 M HN 0.032 nan 8.290 nan 0.000 0.425 60 D N 0.132 120.530 120.400 -0.004 0.000 2.178 60 D HA -0.129 4.511 4.640 0.000 0.000 0.202 60 D C 1.694 177.854 176.300 -0.233 0.000 0.974 60 D CA 1.066 55.006 54.000 -0.099 0.000 0.841 60 D CB 0.239 40.970 40.800 -0.116 0.000 0.953 60 D HN 0.328 nan 8.370 nan 0.000 0.478 61 Q N -0.464 119.203 119.800 -0.221 0.000 2.319 61 Q HA 0.061 4.402 4.340 0.000 0.000 0.202 61 Q C 0.295 176.307 176.000 0.020 0.000 0.896 61 Q CA -0.264 55.398 55.803 -0.234 0.000 0.942 61 Q CB 0.315 28.818 28.738 -0.391 0.000 1.083 61 Q HN 0.444 nan 8.270 nan 0.000 0.510 62 F N 1.345 121.270 119.950 -0.042 0.000 3.027 62 F HA -0.238 4.289 4.527 0.000 0.000 0.276 62 F C -0.090 175.717 175.800 0.011 0.000 0.967 62 F CA -0.086 57.922 58.000 0.013 0.000 0.929 62 F CB -1.899 37.152 39.000 0.084 0.000 0.873 62 F HN -0.108 nan 8.300 nan 0.000 0.787 63 T N 2.915 117.542 114.554 0.122 0.000 2.778 63 T HA 0.049 4.399 4.350 0.000 0.000 0.282 63 T C -1.692 173.006 174.700 -0.002 0.000 0.983 63 T CA -0.445 61.694 62.100 0.065 0.000 1.193 63 T CB 0.517 69.400 68.868 0.026 0.000 0.938 63 T HN 0.119 nan 8.240 nan 0.000 0.523 64 P HA 0.414 nan 4.420 nan 0.000 0.285 64 P C -0.770 176.428 177.300 -0.170 0.000 1.259 64 P CA -0.453 62.564 63.100 -0.139 0.000 0.794 64 P CB 1.268 32.832 31.700 -0.227 0.000 0.940 65 V N 2.989 122.755 119.914 -0.245 0.000 2.789 65 V HA 0.477 4.597 4.120 0.000 0.000 0.311 65 V C -0.572 175.369 176.094 -0.255 0.000 1.073 65 V CA -1.059 61.141 62.300 -0.168 0.000 0.921 65 V CB 2.318 34.104 31.823 -0.063 0.000 1.009 65 V HN 0.433 nan 8.190 nan 0.000 0.426 66 K N 6.033 126.330 120.400 -0.171 0.000 2.227 66 K HA 0.574 4.894 4.320 0.000 0.000 0.280 66 K C -0.959 175.550 176.600 -0.151 0.000 1.041 66 K CA -0.114 56.078 56.287 -0.158 0.000 0.905 66 K CB 0.802 33.252 32.500 -0.083 0.000 1.068 66 K HN 0.635 nan 8.250 nan 0.000 0.470 67 I N 3.676 124.145 120.570 -0.167 0.000 2.377 67 I HA 0.183 4.353 4.170 0.000 0.000 0.293 67 I C 0.237 176.382 176.117 0.047 0.000 0.987 67 I CA -1.011 60.216 61.300 -0.121 0.000 1.185 67 I CB 1.662 39.498 38.000 -0.274 0.000 1.341 67 I HN 0.717 nan 8.210 nan 0.000 0.455 68 E N 5.137 125.370 120.200 0.056 0.000 2.417 68 E HA 0.190 4.540 4.350 0.000 0.000 0.261 68 E C 1.013 177.665 176.600 0.086 0.000 1.000 68 E CA 0.896 57.330 56.400 0.057 0.000 0.919 68 E CB 0.351 30.073 29.700 0.036 0.000 0.955 68 E HN 0.898 nan 8.360 nan 0.000 0.455 69 G N 3.562 112.355 108.800 -0.012 0.000 2.194 69 G HA2 -0.267 3.693 3.960 0.000 0.000 0.236 69 G HA3 -0.267 3.693 3.960 0.000 0.000 0.236 69 G C -0.679 173.975 174.900 -0.410 0.000 0.987 69 G CA 0.194 45.171 45.100 -0.204 0.000 0.635 69 G HN 0.513 nan 8.290 nan 0.000 0.520 70 Y N 1.505 121.781 120.300 -0.040 0.000 2.338 70 Y HA 0.577 5.127 4.550 0.000 0.000 0.333 70 Y C 0.010 175.886 175.900 -0.039 0.000 0.968 70 Y CA -1.337 56.739 58.100 -0.041 0.000 1.123 70 Y CB 1.404 39.828 38.460 -0.058 0.000 1.165 70 Y HN -0.012 nan 8.280 nan 0.000 0.452 71 D N 2.474 122.930 120.400 0.095 0.000 2.361 71 D HA 0.110 4.750 4.640 0.000 0.000 0.239 71 D C -0.087 176.263 176.300 0.084 0.000 1.200 71 D CA 0.711 54.752 54.000 0.068 0.000 0.915 71 D CB 0.374 41.202 40.800 0.046 0.000 1.170 71 D HN 0.521 nan 8.370 nan 0.000 0.444 72 D N -0.350 120.107 120.400 0.095 0.000 11.016 72 D HA -0.180 4.461 4.640 0.000 0.000 0.364 72 D C -0.549 175.769 176.300 0.029 0.000 3.104 72 D CA 0.719 54.805 54.000 0.143 0.000 2.596 72 D CB 0.266 41.152 40.800 0.144 0.000 1.138 72 D HN 0.387 nan 8.370 nan 0.000 0.943 73 Q N -1.125 118.636 119.800 -0.064 0.000 2.576 73 Q HA 0.790 5.130 4.340 0.000 0.000 0.249 73 Q C -0.555 175.297 176.000 -0.247 0.000 1.041 73 Q CA -0.973 54.635 55.803 -0.326 0.000 0.928 73 Q CB 2.250 30.517 28.738 -0.785 0.000 1.302 73 Q HN 0.325 nan 8.270 nan 0.000 0.504 74 V N 0.777 120.518 119.914 -0.290 0.000 2.876 74 V HA 0.484 4.604 4.120 0.000 0.000 0.312 74 V C -1.534 174.467 176.094 -0.154 0.000 1.085 74 V CA -0.815 61.380 62.300 -0.175 0.000 0.945 74 V CB 1.795 33.528 31.823 -0.150 0.000 1.017 74 V HN 0.556 nan 8.190 nan 0.000 0.428 75 L N 5.637 126.814 121.223 -0.077 0.000 2.305 75 L HA 0.461 4.801 4.340 0.000 0.000 0.281 75 L C -0.505 176.313 176.870 -0.088 0.000 1.085 75 L CA -0.630 54.168 54.840 -0.071 0.000 0.813 75 L CB 1.411 43.428 42.059 -0.070 0.000 1.157 75 L HN 0.491 nan 8.230 nan 0.000 0.436 76 I N 3.082 123.516 120.570 -0.226 0.000 2.363 76 I HA 0.154 4.324 4.170 0.000 0.000 0.292 76 I C 0.676 176.686 176.117 -0.178 0.000 1.075 76 I CA 0.566 61.592 61.300 -0.458 0.000 1.333 76 I CB 0.698 38.164 38.000 -0.889 0.000 1.415 76 I HN 0.661 nan 8.210 nan 0.000 0.502 77 T N 1.233 115.765 114.554 -0.036 0.000 2.865 77 T HA 0.412 4.762 4.350 0.000 0.000 0.294 77 T C 0.859 175.589 174.700 0.049 0.000 1.119 77 T CA -0.596 61.518 62.100 0.023 0.000 1.007 77 T CB 1.259 70.072 68.868 -0.092 0.000 1.225 77 T HN 0.613 nan 8.240 nan 0.000 0.515 78 E N 0.099 120.221 120.200 -0.130 0.000 2.209 78 E HA -0.237 4.113 4.350 0.000 0.000 0.196 78 E C 1.222 177.613 176.600 -0.349 0.000 0.993 78 E CA 1.342 57.611 56.400 -0.218 0.000 0.819 78 E CB -0.529 28.972 29.700 -0.332 0.000 0.745 78 E HN 0.726 nan 8.360 nan 0.000 0.477 79 H N 0.112 118.999 119.070 -0.305 0.000 2.546 79 H HA 0.096 4.652 4.556 0.000 0.000 0.277 79 H C 1.814 176.769 175.328 -0.623 0.000 1.004 79 H CA 1.166 56.838 56.048 -0.626 0.000 1.231 79 H CB 0.320 29.381 29.762 -1.169 0.000 1.382 79 H HN 0.432 nan 8.280 nan 0.000 0.580 80 G N 0.150 108.846 108.800 -0.174 0.000 3.159 80 G HA2 -0.088 3.872 3.960 0.000 0.000 0.232 80 G HA3 -0.088 3.872 3.960 0.000 0.000 0.232 80 G C 0.037 174.945 174.900 0.013 0.000 1.116 80 G CA -0.228 44.971 45.100 0.163 0.000 0.767 80 G HN 0.109 nan 8.290 nan 0.000 0.547 81 D N 1.061 121.356 120.400 -0.176 0.000 2.346 81 D HA 0.112 4.752 4.640 0.000 0.000 0.260 81 D C 1.175 177.192 176.300 -0.471 0.000 1.252 81 D CA -0.137 53.456 54.000 -0.677 0.000 0.895 81 D CB 0.737 41.308 40.800 -0.380 0.000 1.097 81 D HN 0.068 nan 8.370 nan 0.000 0.489 82 L N 3.225 124.114 121.223 -0.556 0.000 2.607 82 L HA 0.271 4.611 4.340 0.000 0.000 0.228 82 L C 1.391 178.108 176.870 -0.256 0.000 1.123 82 L CA 0.092 54.750 54.840 -0.304 0.000 0.890 82 L CB -0.541 41.375 42.059 -0.237 0.000 1.103 82 L HN 0.660 nan 8.230 nan 0.000 0.468 83 G N 0.744 109.356 108.800 -0.313 0.000 2.860 83 G HA2 -0.356 3.604 3.960 0.000 0.000 0.553 83 G HA3 -0.356 3.604 3.960 0.000 0.000 0.553 83 G C 0.336 175.149 174.900 -0.146 0.000 1.439 83 G CA 0.006 44.992 45.100 -0.189 0.000 0.879 83 G HN 0.489 nan 8.290 nan 0.000 0.545 84 N N -1.217 117.440 118.700 -0.072 0.000 2.713 84 N HA 0.054 4.794 4.740 0.000 0.000 0.251 84 N C 1.852 177.352 175.510 -0.016 0.000 1.117 84 N CA 3.156 56.185 53.050 -0.035 0.000 0.770 84 N CB -1.050 37.413 38.487 -0.039 0.000 1.137 84 N HN 2.741 nan 8.380 nan 0.000 0.566 85 G N -1.536 107.258 108.800 -0.010 0.000 2.143 85 G HA2 -0.341 3.619 3.960 0.000 0.000 0.249 85 G HA3 -0.341 3.619 3.960 0.000 0.000 0.249 85 G C 0.038 174.965 174.900 0.045 0.000 0.981 85 G CA 0.568 45.717 45.100 0.082 0.000 0.665 85 G HN 0.631 nan 8.290 nan 0.000 0.528 86 R N -1.104 119.319 120.500 -0.128 0.000 2.664 86 R HA 0.761 5.101 4.340 0.000 0.000 0.286 86 R C -0.800 175.224 176.300 -0.461 0.000 0.967 86 R CA -0.612 55.374 56.100 -0.190 0.000 0.933 86 R CB 1.093 31.305 30.300 -0.146 0.000 1.146 86 R HN 0.086 nan 8.270 nan 0.000 0.468 87 F N 1.086 120.656 119.950 -0.633 0.000 2.593 87 F HA 0.395 4.922 4.527 0.000 0.000 0.320 87 F C -0.186 175.261 175.800 -0.588 0.000 1.060 87 F CA -1.037 56.582 58.000 -0.635 0.000 0.940 87 F CB 1.595 40.143 39.000 -0.754 0.000 1.268 87 F HN 0.078 nan 8.300 nan 0.000 0.475 88 L N 2.518 123.743 121.223 0.003 0.000 2.289 88 L HA 0.379 4.719 4.340 0.000 0.000 0.285 88 L C -1.092 175.942 176.870 0.273 0.000 1.049 88 L CA -0.211 54.701 54.840 0.120 0.000 0.804 88 L CB 1.206 43.353 42.059 0.147 0.000 1.195 88 L HN 0.603 nan 8.230 nan 0.000 0.428 89 D N 7.263 127.817 120.400 0.257 0.000 2.473 89 D HA 0.317 4.957 4.640 0.000 0.000 0.226 89 D C -1.778 174.544 176.300 0.037 0.000 1.089 89 D CA -2.092 51.998 54.000 0.149 0.000 0.883 89 D CB 1.612 42.455 40.800 0.072 0.000 1.029 89 D HN 0.328 nan 8.370 nan 0.000 0.517 90 P HA -0.085 nan 4.420 nan 0.000 0.225 90 P C 1.338 178.620 177.300 -0.030 0.000 1.156 90 P CA 0.427 63.515 63.100 -0.021 0.000 0.787 90 P CB 0.585 32.232 31.700 -0.088 0.000 0.802 91 R N 0.231 120.700 120.500 -0.052 0.000 2.075 91 R HA 0.025 4.365 4.340 0.000 0.000 0.226 91 R C 1.561 177.859 176.300 -0.004 0.000 1.114 91 R CA 1.104 57.187 56.100 -0.028 0.000 0.972 91 R CB -0.288 29.992 30.300 -0.032 0.000 0.869 91 R HN 0.013 nan 8.270 nan 0.000 0.437 92 N N 0.857 119.541 118.700 -0.027 0.000 2.336 92 N HA 0.006 4.746 4.740 0.000 0.000 0.189 92 N C -0.528 174.978 175.510 -0.006 0.000 1.113 92 N CA 0.281 53.322 53.050 -0.015 0.000 0.858 92 N CB 0.546 38.935 38.487 -0.163 0.000 0.970 92 N HN 0.090 nan 8.380 nan 0.000 0.471 93 K N 0.126 120.526 120.400 -0.000 0.000 3.393 93 K HA -0.175 4.145 4.320 0.000 0.000 0.272 93 K C -1.136 175.476 176.600 0.021 0.000 1.004 93 K CA 0.366 56.667 56.287 0.024 0.000 0.764 93 K CB -1.186 31.339 32.500 0.041 0.000 1.373 93 K HN 0.170 nan 8.250 nan 0.000 0.458 94 I N -0.412 120.162 120.570 0.006 0.000 2.894 94 I HA 0.329 4.499 4.170 0.000 0.000 0.302 94 I C -0.285 175.887 176.117 0.091 0.000 1.188 94 I CA -0.298 61.009 61.300 0.012 0.000 1.014 94 I CB 2.185 40.102 38.000 -0.139 0.000 1.242 94 I HN 0.214 nan 8.210 nan 0.000 0.430 95 S N 4.114 119.875 115.700 0.102 0.000 2.621 95 S HA 0.916 5.386 4.470 0.000 0.000 0.302 95 S C -0.825 173.903 174.600 0.214 0.000 1.093 95 S CA -0.464 57.795 58.200 0.099 0.000 1.017 95 S CB 1.605 64.810 63.200 0.007 0.000 1.077 95 S HN 0.484 nan 8.310 nan 0.000 0.517 96 F N -1.393 118.588 119.950 0.052 0.000 2.645 96 F HA 0.711 5.238 4.527 0.000 0.000 0.310 96 F C -0.679 175.197 175.800 0.126 0.000 1.102 96 F CA -1.309 56.731 58.000 0.067 0.000 0.952 96 F CB 1.129 40.155 39.000 0.043 0.000 1.326 96 F HN 0.462 nan 8.300 nan 0.000 0.456 97 K N 2.028 122.568 120.400 0.234 0.000 2.249 97 K HA 0.396 4.716 4.320 0.000 0.000 0.280 97 K C -1.928 174.862 176.600 0.317 0.000 1.033 97 K CA -0.329 56.059 56.287 0.169 0.000 0.946 97 K CB 1.046 33.615 32.500 0.116 0.000 1.005 97 K HN 0.790 nan 8.250 nan 0.000 0.469 98 F N 2.899 122.887 119.950 0.063 0.000 2.539 98 F HA 0.187 4.714 4.527 0.000 0.000 0.318 98 F C -0.514 175.206 175.800 -0.133 0.000 1.135 98 F CA -1.028 56.974 58.000 0.002 0.000 0.915 98 F CB 1.395 40.349 39.000 -0.075 0.000 1.176 98 F HN 0.406 nan 8.300 nan 0.000 0.440 99 D N 4.404 124.306 120.400 -0.830 0.000 2.359 99 D HA 0.161 4.801 4.640 0.000 0.000 0.230 99 D C 0.721 176.374 176.300 -1.078 0.000 1.118 99 D CA 0.132 53.726 54.000 -0.676 0.000 0.844 99 D CB 0.663 41.221 40.800 -0.403 0.000 1.059 99 D HN 0.703 nan 8.370 nan 0.000 0.493 100 H N 2.412 121.166 119.070 -0.527 0.000 2.423 100 H HA 0.004 4.560 4.556 0.000 0.000 0.297 100 H C 1.707 176.794 175.328 -0.401 0.000 1.075 100 H CA 1.075 56.936 56.048 -0.312 0.000 1.342 100 H CB 0.481 30.291 29.762 0.080 0.000 1.395 100 H HN 0.373 nan 8.280 nan 0.000 0.530 101 L N -0.320 120.678 121.223 -0.375 0.000 2.049 101 L HA -0.060 4.280 4.340 0.000 0.000 0.203 101 L C 2.397 179.056 176.870 -0.352 0.000 1.074 101 L CA 1.048 55.594 54.840 -0.491 0.000 0.749 101 L CB -0.190 41.521 42.059 -0.580 0.000 0.907 101 L HN 0.134 nan 8.230 nan 0.000 0.439 102 R N 0.514 120.819 120.500 -0.325 0.000 2.299 102 R HA -0.070 4.270 4.340 0.000 0.000 0.197 102 R C -0.017 176.141 176.300 -0.238 0.000 0.971 102 R CA 0.077 56.034 56.100 -0.239 0.000 1.030 102 R CB 0.260 30.438 30.300 -0.204 0.000 0.932 102 R HN 0.020 nan 8.270 nan 0.000 0.477 103 K N 1.356 121.533 120.400 -0.371 0.000 3.278 103 K HA -0.194 4.126 4.320 0.000 0.000 0.270 103 K C -1.323 175.175 176.600 -0.170 0.000 0.955 103 K CA 0.926 57.042 56.287 -0.285 0.000 0.723 103 K CB -1.046 31.451 32.500 -0.005 0.000 1.382 103 K HN 0.385 nan 8.250 nan 0.000 0.461 104 E N -0.506 119.485 120.200 -0.349 0.000 2.272 104 E HA 0.625 4.975 4.350 0.000 0.000 0.269 104 E C -0.661 175.928 176.600 -0.019 0.000 0.877 104 E CA -0.693 55.641 56.400 -0.111 0.000 0.755 104 E CB 1.747 31.385 29.700 -0.103 0.000 1.192 104 E HN 0.317 nan 8.360 nan 0.000 0.422 105 A N 1.967 124.872 122.820 0.142 0.000 2.302 105 A HA 0.718 5.038 4.320 0.000 0.000 0.285 105 A C -0.284 177.381 177.584 0.136 0.000 1.105 105 A CA -0.217 51.969 52.037 0.248 0.000 0.816 105 A CB 0.785 19.815 19.000 0.050 0.000 1.067 105 A HN 0.577 nan 8.150 nan 0.000 0.489 106 S N -0.001 115.817 115.700 0.196 0.000 2.588 106 S HA 0.515 4.985 4.470 0.000 0.000 0.269 106 S C -0.758 173.938 174.600 0.159 0.000 1.157 106 S CA 0.157 58.433 58.200 0.126 0.000 0.824 106 S CB 1.335 64.580 63.200 0.074 0.000 1.126 106 S HN 1.634 nan 8.310 nan 0.000 0.464 107 D N 0.280 120.752 120.400 0.119 0.000 2.718 107 D HA -0.069 4.571 4.640 0.000 0.000 0.242 107 D C -2.654 173.734 176.300 0.146 0.000 1.123 107 D CA 0.300 54.368 54.000 0.114 0.000 0.690 107 D CB -1.018 39.837 40.800 0.092 0.000 1.059 107 D HN 0.469 nan 8.370 nan 0.000 0.429 108 P HA 0.175 nan 4.420 nan 0.000 0.268 108 P C -0.568 176.815 177.300 0.138 0.000 1.204 108 P CA 0.456 63.653 63.100 0.162 0.000 0.768 108 P CB 0.628 32.442 31.700 0.190 0.000 0.842 109 Q N 3.637 123.507 119.800 0.116 0.000 2.331 109 Q HA 0.375 4.715 4.340 0.000 0.000 0.272 109 Q C -2.581 173.468 176.000 0.081 0.000 1.062 109 Q CA -2.423 53.436 55.803 0.094 0.000 0.806 109 Q CB 1.921 30.702 28.738 0.072 0.000 1.312 109 Q HN 0.264 nan 8.270 nan 0.000 0.431 110 P HA -0.116 nan 4.420 nan 0.000 0.261 110 P C -0.886 176.446 177.300 0.053 0.000 1.173 110 P CA 0.613 63.755 63.100 0.071 0.000 0.760 110 P CB 0.536 32.277 31.700 0.068 0.000 0.783 111 E N 2.116 122.345 120.200 0.047 0.000 2.234 111 E HA 0.116 4.466 4.350 0.000 0.000 0.266 111 E C -0.805 175.817 176.600 0.037 0.000 0.877 111 E CA -0.620 55.803 56.400 0.038 0.000 0.758 111 E CB 1.612 31.334 29.700 0.037 0.000 1.170 111 E HN 0.384 nan 8.360 nan 0.000 0.415 112 D N 2.268 122.687 120.400 0.032 0.000 2.363 112 D HA 0.013 4.653 4.640 0.000 0.000 0.263 112 D C 0.187 176.508 176.300 0.034 0.000 1.258 112 D CA 0.615 54.634 54.000 0.031 0.000 0.907 112 D CB 0.793 41.608 40.800 0.026 0.000 1.107 112 D HN 0.245 nan 8.370 nan 0.000 0.495 113 T N 3.007 117.584 114.554 0.038 0.000 3.054 113 T HA -0.007 4.343 4.350 0.000 0.000 0.255 113 T C 0.261 174.988 174.700 0.045 0.000 1.035 113 T CA -0.316 61.810 62.100 0.045 0.000 0.941 113 T CB 0.350 69.247 68.868 0.047 0.000 1.026 113 T HN 0.327 nan 8.240 nan 0.000 0.533 114 E N 2.192 122.415 120.200 0.039 0.000 2.565 114 E HA 0.207 4.557 4.350 0.000 0.000 0.268 114 E C -0.048 176.576 176.600 0.040 0.000 1.000 114 E CA 0.542 56.965 56.400 0.038 0.000 0.964 114 E CB 0.628 30.348 29.700 0.032 0.000 0.955 114 E HN 0.286 nan 8.360 nan 0.000 0.459 115 S N -0.294 115.431 115.700 0.043 0.000 2.633 115 S HA 0.432 4.902 4.470 0.000 0.000 0.271 115 S C -0.350 174.278 174.600 0.046 0.000 1.112 115 S CA -0.001 58.225 58.200 0.043 0.000 0.828 115 S CB 0.542 63.773 63.200 0.052 0.000 1.086 115 S HN 0.389 nan 8.310 nan 0.000 0.461 116 A N 1.448 124.289 122.820 0.035 0.000 2.238 116 A HA 0.276 4.596 4.320 0.000 0.000 0.208 116 A C 1.298 178.907 177.584 0.042 0.000 1.177 116 A CA 0.535 52.592 52.037 0.034 0.000 0.804 116 A CB -0.340 18.665 19.000 0.008 0.000 0.823 116 A HN 0.611 nan 8.150 nan 0.000 0.482 117 L N -1.151 120.105 121.223 0.054 0.000 2.513 117 L HA 0.143 4.483 4.340 0.000 0.000 0.222 117 L C 2.010 178.976 176.870 0.160 0.000 1.096 117 L CA 0.894 55.783 54.840 0.081 0.000 0.857 117 L CB -0.553 41.545 42.059 0.067 0.000 1.026 117 L HN 0.197 nan 8.230 nan 0.000 0.469 118 K N 0.335 120.808 120.400 0.121 0.000 2.049 118 K HA -0.267 4.053 4.320 0.000 0.000 0.219 118 K C 1.822 178.496 176.600 0.124 0.000 1.056 118 K CA 1.983 58.335 56.287 0.107 0.000 0.946 118 K CB -0.148 32.399 32.500 0.078 0.000 0.723 118 K HN 0.479 nan 8.250 nan 0.000 0.453 119 Q N -1.879 118.013 119.800 0.154 0.000 2.230 119 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 119 Q C 2.124 178.161 176.000 0.061 0.000 0.963 119 Q CA 1.233 57.093 55.803 0.095 0.000 0.866 119 Q CB -0.119 28.667 28.738 0.081 0.000 0.931 119 Q HN 0.392 nan 8.270 nan 0.000 0.452 120 W N 0.910 122.197 121.300 -0.022 0.000 2.407 120 W HA -0.017 4.643 4.660 0.000 0.000 0.305 120 W C 2.372 178.877 176.519 -0.025 0.000 1.196 120 W CA 0.469 57.791 57.345 -0.038 0.000 1.311 120 W CB -0.332 29.115 29.460 -0.022 0.000 1.135 120 W HN 0.050 nan 8.180 nan 0.000 0.514 121 R N 0.677 121.316 120.500 0.232 0.000 2.103 121 R HA -0.201 4.139 4.340 0.000 0.000 0.242 121 R C 1.426 177.762 176.300 0.060 0.000 1.142 121 R CA 2.261 58.443 56.100 0.137 0.000 0.960 121 R CB -0.669 29.699 30.300 0.115 0.000 0.858 121 R HN 0.117 nan 8.270 nan 0.000 0.439 122 D N -0.235 120.187 120.400 0.037 0.000 2.117 122 D HA -0.079 4.561 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 1.424 55.422 54.000 -0.005 0.000 0.828 122 D CB -0.224 40.572 40.800 -0.006 0.000 0.967 122 D HN 0.344 nan 8.370 nan 0.000 0.464 123 A N 0.217 122.979 122.820 -0.097 0.000 1.898 123 A HA -0.152 4.168 4.320 0.000 0.000 0.216 123 A C 2.508 180.009 177.584 -0.139 0.000 1.181 123 A CA 1.130 53.068 52.037 -0.166 0.000 0.620 123 A CB -0.891 17.918 19.000 -0.318 0.000 0.819 123 A HN 0.332 nan 8.150 nan 0.000 0.442 124 C N -0.753 118.487 119.300 -0.100 0.000 2.429 124 C HA -0.085 4.375 4.460 0.000 0.000 0.277 124 C C 2.491 177.471 174.990 -0.018 0.000 1.262 124 C CA 1.285 60.269 59.018 -0.057 0.000 1.733 124 C CB -1.125 26.639 27.740 0.041 0.000 2.010 124 C HN 0.749 nan 8.230 nan 0.000 0.483 125 D N 1.200 121.598 120.400 -0.003 0.000 2.097 125 D HA -0.125 4.515 4.640 0.000 0.000 0.195 125 D C 2.308 178.610 176.300 0.003 0.000 0.989 125 D CA 2.136 56.138 54.000 0.004 0.000 0.827 125 D CB -0.100 40.697 40.800 -0.005 0.000 0.966 125 D HN 0.560 nan 8.370 nan 0.000 0.456 126 S N -0.076 115.614 115.700 -0.015 0.000 2.368 126 S HA -0.080 4.390 4.470 0.000 0.000 0.224 126 S C 2.276 176.874 174.600 -0.004 0.000 1.029 126 S CA 1.340 59.533 58.200 -0.011 0.000 0.988 126 S CB -0.723 62.460 63.200 -0.028 0.000 0.838 126 S HN 0.304 nan 8.310 nan 0.000 0.462 127 A N 1.897 124.701 122.820 -0.026 0.000 1.883 127 A HA 0.033 4.353 4.320 0.000 0.000 0.217 127 A C 2.275 179.881 177.584 0.037 0.000 1.186 127 A CA 1.700 53.727 52.037 -0.017 0.000 0.624 127 A CB -0.993 17.965 19.000 -0.070 0.000 0.822 127 A HN 0.523 nan 8.150 nan 0.000 0.444 128 L N -0.241 121.004 121.223 0.037 0.000 2.056 128 L HA -0.096 4.244 4.340 0.000 0.000 0.207 128 L C 2.471 179.436 176.870 0.158 0.000 1.078 128 L CA 2.211 57.110 54.840 0.099 0.000 0.749 128 L CB -0.603 41.504 42.059 0.081 0.000 0.901 128 L HN 0.471 nan 8.230 nan 0.000 0.433 129 R N -0.652 119.906 120.500 0.096 0.000 2.091 129 R HA -0.186 4.154 4.340 0.000 0.000 0.238 129 R C 2.111 178.464 176.300 0.087 0.000 1.136 129 R CA 1.493 57.643 56.100 0.084 0.000 0.959 129 R CB -0.353 29.979 30.300 0.053 0.000 0.856 129 R HN 0.493 nan 8.270 nan 0.000 0.437 130 A N 0.090 122.962 122.820 0.086 0.000 1.902 130 A HA -0.225 4.095 4.320 0.000 0.000 0.217 130 A C 2.010 179.680 177.584 0.144 0.000 1.181 130 A CA 1.360 53.448 52.037 0.084 0.000 0.623 130 A CB -0.915 18.123 19.000 0.064 0.000 0.818 130 A HN 0.632 nan 8.150 nan 0.000 0.443 131 Y N 0.689 121.030 120.300 0.068 0.000 2.165 131 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 131 Y C 2.200 178.230 175.900 0.217 0.000 1.155 131 Y CA 2.110 60.280 58.100 0.116 0.000 1.164 131 Y CB -0.310 38.139 38.460 -0.019 0.000 0.978 131 Y HN 0.063 nan 8.280 nan 0.000 0.513 132 V N 0.729 120.720 119.914 0.129 0.000 2.453 132 V HA -0.216 3.904 4.120 0.000 0.000 0.247 132 V C 2.342 178.459 176.094 0.037 0.000 1.048 132 V CA 1.810 64.165 62.300 0.092 0.000 1.049 132 V CB -0.504 31.375 31.823 0.095 0.000 0.672 132 V HN 0.264 nan 8.190 nan 0.000 0.457 133 K N 0.168 120.571 120.400 0.005 0.000 2.097 133 K HA -0.167 4.153 4.320 0.000 0.000 0.206 133 K C 1.793 178.350 176.600 -0.071 0.000 1.049 133 K CA 1.492 57.755 56.287 -0.040 0.000 0.933 133 K CB -0.496 31.986 32.500 -0.030 0.000 0.717 133 K HN 0.454 nan 8.250 nan 0.000 0.442 134 D N -0.375 119.983 120.400 -0.071 0.000 2.162 134 D HA -0.068 4.572 4.640 0.000 0.000 0.203 134 D C 1.715 177.800 176.300 -0.358 0.000 0.967 134 D CA 1.142 55.032 54.000 -0.182 0.000 0.840 134 D CB -0.094 40.610 40.800 -0.159 0.000 0.972 134 D HN 0.344 nan 8.370 nan 0.000 0.482 135 H N -2.102 116.720 119.070 -0.413 0.000 2.595 135 H HA 0.198 4.754 4.556 0.000 0.000 0.265 135 H C -0.342 174.517 175.328 -0.782 0.000 0.953 135 H CA 0.289 55.953 56.048 -0.640 0.000 1.197 135 H CB 0.306 29.456 29.762 -1.019 0.000 1.438 135 H HN 0.078 nan 8.280 nan 0.000 0.531 136 Y N -0.701 119.459 120.300 -0.233 0.000 2.425 136 Y HA 0.269 4.819 4.550 0.000 0.000 0.344 136 Y C -1.653 174.126 175.900 -0.202 0.000 0.969 136 Y CA -2.710 55.258 58.100 -0.220 0.000 1.052 136 Y CB 1.790 40.119 38.460 -0.218 0.000 1.215 136 Y HN -0.084 nan 8.280 nan 0.000 0.451 137 P HA -0.050 nan 4.420 nan 0.000 0.216 137 P C -0.368 176.856 177.300 -0.126 0.000 1.153 137 P CA 1.494 64.544 63.100 -0.083 0.000 0.844 137 P CB 0.345 32.008 31.700 -0.062 0.000 0.787 138 N N -1.228 117.382 118.700 -0.150 0.000 2.497 138 N HA 0.272 5.012 4.740 0.000 0.000 0.284 138 N C 0.210 175.427 175.510 -0.488 0.000 1.459 138 N CA -0.270 52.593 53.050 -0.312 0.000 0.899 138 N CB 0.710 39.027 38.487 -0.283 0.000 1.316 138 N HN -0.005 nan 8.380 nan 0.000 0.500 139 G N 0.071 108.630 108.800 -0.402 0.000 2.503 139 G HA2 0.517 4.477 3.960 0.000 0.000 0.257 139 G HA3 0.517 4.477 3.960 0.000 0.000 0.257 139 G C -0.824 173.665 174.900 -0.685 0.000 1.214 139 G CA 0.104 44.962 45.100 -0.404 0.000 0.839 139 G HN 0.105 nan 8.290 nan 0.000 0.559 140 F N -0.549 119.377 119.950 -0.039 0.000 2.601 140 F HA 0.554 5.081 4.527 0.000 0.000 0.309 140 F C 0.385 176.189 175.800 0.007 0.000 1.089 140 F CA -0.948 57.048 58.000 -0.007 0.000 0.940 140 F CB 2.074 41.079 39.000 0.008 0.000 1.273 140 F HN 0.763 nan 8.300 nan 0.000 0.450 141 C N -0.495 118.928 119.300 0.206 0.000 2.797 141 C HA 0.965 5.425 4.460 0.000 0.000 0.306 141 C C -0.916 174.102 174.990 0.045 0.000 1.207 141 C CA -0.580 58.511 59.018 0.122 0.000 1.507 141 C CB 1.363 29.173 27.740 0.117 0.000 2.028 141 C HN 0.869 nan 8.230 nan 0.000 0.475 142 T N 2.099 116.636 114.554 -0.028 0.000 2.928 142 T HA 0.618 4.968 4.350 0.000 0.000 0.296 142 T C -0.828 173.711 174.700 -0.268 0.000 1.000 142 T CA -0.334 61.651 62.100 -0.191 0.000 0.989 142 T CB 1.595 70.303 68.868 -0.266 0.000 1.005 142 T HN 0.797 nan 8.240 nan 0.000 0.442 143 V N 4.097 123.828 119.914 -0.305 0.000 2.448 143 V HA 0.509 4.629 4.120 0.000 0.000 0.295 143 V C -1.198 174.730 176.094 -0.276 0.000 1.025 143 V CA -0.924 61.272 62.300 -0.175 0.000 0.859 143 V CB 0.855 32.670 31.823 -0.013 0.000 0.988 143 V HN 0.816 nan 8.190 nan 0.000 0.431 144 Y N 1.784 122.108 120.300 0.041 0.000 2.420 144 Y HA 0.749 5.299 4.550 0.000 0.000 0.334 144 Y C 0.792 176.725 175.900 0.056 0.000 1.094 144 Y CA -0.693 57.430 58.100 0.039 0.000 1.126 144 Y CB 2.143 40.610 38.460 0.011 0.000 1.217 144 Y HN 0.684 nan 8.280 nan 0.000 0.462 145 G N 3.082 112.009 108.800 0.211 0.000 2.675 145 G HA2 0.606 4.566 3.960 0.000 0.000 0.297 145 G HA3 0.606 4.566 3.960 0.000 0.000 0.297 145 G C -1.389 173.587 174.900 0.126 0.000 1.399 145 G CA -0.829 44.364 45.100 0.156 0.000 0.981 145 G HN 0.590 nan 8.290 nan 0.000 0.519 146 K N -0.014 120.447 120.400 0.100 0.000 2.533 146 K HA 0.701 5.021 4.320 0.000 0.000 0.272 146 K C -0.984 175.641 176.600 0.043 0.000 0.985 146 K CA -0.955 55.373 56.287 0.069 0.000 0.876 146 K CB 1.780 34.321 32.500 0.068 0.000 1.452 146 K HN 0.196 nan 8.250 nan 0.000 0.439 147 S N 1.163 116.880 115.700 0.028 0.000 2.420 147 S HA 0.390 4.860 4.470 0.000 0.000 0.313 147 S C -0.677 173.930 174.600 0.012 0.000 1.079 147 S CA -0.703 57.505 58.200 0.014 0.000 1.104 147 S CB 0.092 63.296 63.200 0.006 0.000 0.969 147 S HN 0.453 nan 8.310 nan 0.000 0.471 148 I N 3.166 123.742 120.570 0.011 0.000 2.389 148 I HA 0.332 4.502 4.170 0.000 0.000 0.288 148 I C -0.569 175.549 176.117 0.002 0.000 0.999 148 I CA -0.153 61.152 61.300 0.008 0.000 1.129 148 I CB 0.983 38.991 38.000 0.013 0.000 1.288 148 I HN 0.578 nan 8.210 nan 0.000 0.444 149 D N 5.373 125.773 120.400 -0.001 0.000 2.837 149 D HA -0.201 4.439 4.640 0.000 0.000 0.230 149 D C 1.205 177.502 176.300 -0.004 0.000 1.152 149 D CA 1.430 55.428 54.000 -0.004 0.000 0.736 149 D CB -1.422 39.375 40.800 -0.004 0.000 1.084 149 D HN 1.128 nan 8.370 nan 0.000 0.429 150 G N -1.214 107.583 108.800 -0.004 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 0.515 45.611 45.100 -0.007 0.000 0.620 150 G HN 0.439 nan 8.290 nan 0.000 0.530 151 Q N 1.216 121.011 119.800 -0.007 0.000 2.313 151 Q HA 0.273 4.613 4.340 0.000 0.000 0.266 151 Q C 0.243 176.238 176.000 -0.008 0.000 0.989 151 Q CA 0.149 55.947 55.803 -0.009 0.000 0.890 151 Q CB 0.768 29.504 28.738 -0.003 0.000 1.200 151 Q HN 0.485 nan 8.270 nan 0.000 0.396 152 Q N 2.039 121.826 119.800 -0.023 0.000 2.293 152 Q HA 0.224 4.564 4.340 0.000 0.000 0.263 152 Q C -0.492 175.512 176.000 0.008 0.000 1.002 152 Q CA 0.315 56.102 55.803 -0.027 0.000 0.910 152 Q CB 0.628 29.313 28.738 -0.088 0.000 1.185 152 Q HN 0.413 nan 8.270 nan 0.000 0.401 153 T N 3.204 117.782 114.554 0.041 0.000 2.848 153 T HA 0.507 4.857 4.350 0.000 0.000 0.285 153 T C 0.025 174.805 174.700 0.133 0.000 0.995 153 T CA -0.611 61.539 62.100 0.083 0.000 0.970 153 T CB 1.211 70.111 68.868 0.052 0.000 0.976 153 T HN 0.293 nan 8.240 nan 0.000 0.441 154 I N 3.501 124.205 120.570 0.223 0.000 2.359 154 I HA 0.445 4.615 4.170 0.000 0.000 0.294 154 I C -0.168 176.112 176.117 0.271 0.000 0.987 154 I CA -0.878 60.589 61.300 0.278 0.000 1.225 154 I CB 1.205 39.444 38.000 0.399 0.000 1.366 154 I HN 0.631 nan 8.210 nan 0.000 0.466 155 I N 5.569 126.260 120.570 0.202 0.000 2.382 155 I HA 0.421 4.591 4.170 0.000 0.000 0.285 155 I C 0.152 176.395 176.117 0.210 0.000 1.007 155 I CA -0.467 60.906 61.300 0.123 0.000 1.142 155 I CB 1.720 39.631 38.000 -0.148 0.000 1.289 155 I HN 0.606 nan 8.210 nan 0.000 0.453 156 A N 5.980 128.967 122.820 0.279 0.000 2.276 156 A HA 0.662 4.982 4.320 0.000 0.000 0.316 156 A C -0.690 177.069 177.584 0.291 0.000 1.229 156 A CA -0.311 51.895 52.037 0.282 0.000 0.851 156 A CB 0.550 19.765 19.000 0.358 0.000 1.165 156 A HN 0.766 nan 8.150 nan 0.000 0.513 157 C N 3.098 122.516 119.300 0.197 0.000 2.345 157 C HA 0.678 5.138 4.460 0.000 0.000 0.323 157 C C -0.061 175.055 174.990 0.210 0.000 1.276 157 C CA -0.432 58.680 59.018 0.156 0.000 1.543 157 C CB -0.172 27.435 27.740 -0.220 0.000 2.211 157 C HN 0.730 nan 8.230 nan 0.000 0.493 158 I N 3.048 123.850 120.570 0.387 0.000 2.465 158 I HA 0.481 4.651 4.170 0.000 0.000 0.291 158 I C -0.266 176.120 176.117 0.449 0.000 1.014 158 I CA -0.159 61.343 61.300 0.337 0.000 1.093 158 I CB 1.586 39.785 38.000 0.333 0.000 1.267 158 I HN 0.577 nan 8.210 nan 0.000 0.431 159 E N 4.413 124.816 120.200 0.337 0.000 2.266 159 E HA 0.605 4.955 4.350 0.000 0.000 0.268 159 E C -1.811 174.932 176.600 0.239 0.000 0.879 159 E CA -0.341 56.297 56.400 0.395 0.000 0.762 159 E CB 2.527 32.497 29.700 0.449 0.000 1.199 159 E HN 0.520 nan 8.360 nan 0.000 0.422 160 S N 3.168 119.047 115.700 0.297 0.000 2.543 160 S HA 0.479 4.949 4.470 0.000 0.000 0.271 160 S C -1.394 173.372 174.600 0.277 0.000 1.148 160 S CA -0.674 57.629 58.200 0.172 0.000 0.914 160 S CB 0.624 63.897 63.200 0.122 0.000 1.096 160 S HN 0.621 nan 8.310 nan 0.000 0.471 161 H N 1.928 121.052 119.070 0.090 0.000 2.985 161 H HA 0.696 5.252 4.556 0.000 0.000 0.360 161 H C -1.577 173.692 175.328 -0.099 0.000 1.221 161 H CA -0.859 55.194 56.048 0.008 0.000 1.121 161 H CB 1.769 31.415 29.762 -0.193 0.000 1.854 161 H HN 0.480 nan 8.280 nan 0.000 0.551 162 Q N 1.608 121.494 119.800 0.143 0.000 2.295 162 Q HA 0.356 4.696 4.340 0.000 0.000 0.259 162 Q C -2.197 173.969 176.000 0.278 0.000 0.966 162 Q CA -0.454 55.430 55.803 0.136 0.000 0.763 162 Q CB 1.024 29.964 28.738 0.336 0.000 1.283 162 Q HN 0.406 nan 8.270 nan 0.000 0.445 163 F N 2.578 122.628 119.950 0.167 0.000 2.404 163 F HA 0.463 4.990 4.527 0.000 0.000 0.354 163 F C 0.171 175.810 175.800 -0.268 0.000 1.122 163 F CA -0.624 57.376 58.000 -0.000 0.000 1.080 163 F CB 1.669 40.722 39.000 0.089 0.000 1.131 163 F HN 0.500 nan 8.300 nan 0.000 0.471 164 Q N 5.050 124.619 119.800 -0.384 0.000 3.230 164 Q HA 0.179 4.519 4.340 0.000 0.000 0.303 164 Q C -2.011 173.669 176.000 -0.533 0.000 0.884 164 Q CA -1.506 53.938 55.803 -0.599 0.000 0.859 164 Q CB 1.810 29.884 28.738 -1.106 0.000 1.432 164 Q HN 0.302 nan 8.270 nan 0.000 0.403 165 P HA -0.186 nan 4.420 nan 0.000 0.218 165 P C 0.817 177.822 177.300 -0.491 0.000 1.148 165 P CA 1.156 64.118 63.100 -0.229 0.000 0.822 165 P CB 0.510 32.158 31.700 -0.086 0.000 0.784 166 K N 0.013 120.141 120.400 -0.453 0.000 2.211 166 K HA -0.082 4.238 4.320 0.000 0.000 0.203 166 K C 1.239 177.406 176.600 -0.723 0.000 1.050 166 K CA 1.154 57.115 56.287 -0.543 0.000 0.945 166 K CB -0.662 31.656 32.500 -0.302 0.000 0.732 166 K HN 0.230 nan 8.250 nan 0.000 0.451 167 N N -0.461 117.885 118.700 -0.590 0.000 2.251 167 N HA 0.174 4.914 4.740 0.000 0.000 0.217 167 N C -0.962 174.379 175.510 -0.282 0.000 1.124 167 N CA -0.157 52.686 53.050 -0.344 0.000 0.843 167 N CB 0.113 38.568 38.487 -0.053 0.000 1.024 167 N HN -0.009 nan 8.380 nan 0.000 0.501 168 F N -0.066 119.576 119.950 -0.513 0.000 3.074 168 F HA -0.241 4.286 4.527 0.000 0.000 0.287 168 F C -0.283 174.948 175.800 -0.948 0.000 0.932 168 F CA 0.281 57.603 58.000 -1.131 0.000 0.995 168 F CB -1.771 36.557 39.000 -1.121 0.000 0.966 168 F HN 0.278 nan 8.300 nan 0.000 0.721 169 W N -0.662 120.434 121.300 -0.340 0.000 3.137 169 W HA 0.725 5.385 4.660 0.000 0.000 0.324 169 W C -1.374 175.282 176.519 0.229 0.000 1.253 169 W CA -0.893 56.461 57.345 0.014 0.000 1.183 169 W CB 1.332 30.881 29.460 0.148 0.000 1.424 169 W HN -0.125 nan 8.180 nan 0.000 0.566 170 N N 0.177 119.290 118.700 0.689 0.000 2.396 170 N HA 0.629 5.369 4.740 0.000 0.000 0.275 170 N C -1.082 174.869 175.510 0.735 0.000 1.218 170 N CA -0.448 52.989 53.050 0.645 0.000 0.812 170 N CB 2.390 41.145 38.487 0.447 0.000 1.592 170 N HN 0.806 nan 8.380 nan 0.000 0.480 171 G N -0.052 109.185 108.800 0.729 0.000 2.690 171 G HA2 0.699 4.659 3.960 0.000 0.000 0.293 171 G HA3 0.699 4.659 3.960 0.000 0.000 0.293 171 G C -1.419 173.810 174.900 0.549 0.000 1.399 171 G CA -0.528 44.918 45.100 0.577 0.000 0.890 171 G HN 0.536 nan 8.290 nan 0.000 0.485 172 R N 0.124 120.901 120.500 0.461 0.000 2.566 172 R HA 0.416 4.756 4.340 0.000 0.000 0.271 172 R C -1.855 174.697 176.300 0.420 0.000 1.071 172 R CA -0.919 55.446 56.100 0.441 0.000 0.915 172 R CB 2.059 32.598 30.300 0.398 0.000 1.228 172 R HN 0.603 nan 8.270 nan 0.000 0.449 173 W N 5.825 127.278 121.300 0.256 0.000 2.520 173 W HA 0.562 5.222 4.660 0.000 0.000 0.323 173 W C -1.382 175.253 176.519 0.194 0.000 1.062 173 W CA -0.758 56.736 57.345 0.248 0.000 1.215 173 W CB 1.437 31.093 29.460 0.325 0.000 1.340 173 W HN 0.617 nan 8.180 nan 0.000 0.516 174 R N 3.324 123.640 120.500 -0.306 0.000 2.621 174 R HA 0.453 4.793 4.340 0.000 0.000 0.284 174 R C -0.812 175.237 176.300 -0.418 0.000 0.998 174 R CA -0.566 55.416 56.100 -0.196 0.000 0.895 174 R CB 2.344 32.421 30.300 -0.372 0.000 1.195 174 R HN 0.468 nan 8.270 nan 0.000 0.450 175 S N 0.669 116.439 115.700 0.117 0.000 2.541 175 S HA 0.481 4.951 4.470 0.000 0.000 0.280 175 S C -0.981 173.858 174.600 0.398 0.000 1.112 175 S CA -0.973 57.342 58.200 0.192 0.000 0.925 175 S CB 2.456 66.020 63.200 0.607 0.000 1.067 175 S HN 0.661 nan 8.310 nan 0.000 0.479 176 E N 1.499 121.800 120.200 0.169 0.000 2.244 176 E HA 0.404 4.754 4.350 0.000 0.000 0.260 176 E C -2.065 174.493 176.600 -0.071 0.000 0.884 176 E CA -0.533 56.002 56.400 0.224 0.000 0.777 176 E CB 1.085 30.965 29.700 0.300 0.000 1.197 176 E HN 0.733 nan 8.360 nan 0.000 0.416 177 W N 3.837 125.152 121.300 0.025 0.000 2.532 177 W HA 0.430 5.090 4.660 0.000 0.000 0.321 177 W C -0.325 176.039 176.519 -0.257 0.000 1.037 177 W CA -0.682 56.561 57.345 -0.171 0.000 1.220 177 W CB 1.672 31.066 29.460 -0.110 0.000 1.361 177 W HN 0.229 nan 8.180 nan 0.000 0.468 178 K N 3.693 123.938 120.400 -0.258 0.000 2.394 178 K HA 0.454 4.774 4.320 0.000 0.000 0.260 178 K C -1.367 174.982 176.600 -0.418 0.000 0.967 178 K CA -0.808 55.351 56.287 -0.214 0.000 0.855 178 K CB 1.322 33.740 32.500 -0.137 0.000 1.101 178 K HN 0.225 nan 8.250 nan 0.000 0.433 179 F N 1.343 121.249 119.950 -0.074 0.000 2.361 179 F HA 0.216 4.743 4.527 0.000 0.000 0.364 179 F C 0.485 176.265 175.800 -0.033 0.000 1.117 179 F CA -0.708 57.192 58.000 -0.167 0.000 1.071 179 F CB 1.651 40.340 39.000 -0.518 0.000 1.188 179 F HN 0.256 nan 8.300 nan 0.000 0.464 180 T N 5.371 119.982 114.554 0.094 0.000 2.762 180 T HA 0.409 4.759 4.350 0.000 0.000 0.303 180 T C 0.041 174.793 174.700 0.087 0.000 0.977 180 T CA -0.339 61.803 62.100 0.070 0.000 0.961 180 T CB 0.048 68.929 68.868 0.022 0.000 0.944 180 T HN 0.172 nan 8.240 nan 0.000 0.481 181 I N 4.557 125.170 120.570 0.072 0.000 2.379 181 I HA 0.218 4.388 4.170 0.000 0.000 0.290 181 I C 0.954 177.065 176.117 -0.010 0.000 1.063 181 I CA 0.294 61.614 61.300 0.034 0.000 1.351 181 I CB 0.658 38.602 38.000 -0.093 0.000 1.410 181 I HN 0.651 nan 8.210 nan 0.000 0.505 182 T N 4.141 118.704 114.554 0.015 0.000 3.296 182 T HA 0.418 4.768 4.350 0.000 0.000 0.333 182 T C -2.537 172.172 174.700 0.014 0.000 1.280 182 T CA -1.906 60.196 62.100 0.003 0.000 1.558 182 T CB 0.432 69.309 68.868 0.015 0.000 0.929 182 T HN 0.093 nan 8.240 nan 0.000 0.596 183 P HA 0.098 nan 4.420 nan 0.000 0.263 183 P C -1.725 175.589 177.300 0.024 0.000 1.168 183 P CA -0.630 62.480 63.100 0.017 0.000 0.759 183 P CB 0.194 31.893 31.700 -0.001 0.000 0.782 184 P HA 0.110 nan 4.420 nan 0.000 0.257 184 P C -0.604 176.740 177.300 0.073 0.000 1.325 184 P CA 0.482 63.614 63.100 0.052 0.000 0.850 184 P CB 0.273 32.001 31.700 0.046 0.000 1.324 185 T N 0.318 114.916 114.554 0.074 0.000 2.861 185 T HA 0.660 5.010 4.350 0.000 0.000 0.287 185 T C -0.656 174.116 174.700 0.119 0.000 1.003 185 T CA -0.464 61.695 62.100 0.099 0.000 0.977 185 T CB 2.092 71.006 68.868 0.076 0.000 0.996 185 T HN -0.044 nan 8.240 nan 0.000 0.448 186 A N 3.107 126.037 122.820 0.183 0.000 2.292 186 A HA 0.652 4.972 4.320 0.000 0.000 0.319 186 A C -0.119 177.556 177.584 0.151 0.000 1.206 186 A CA -0.794 51.369 52.037 0.210 0.000 0.835 186 A CB 0.620 19.859 19.000 0.397 0.000 1.164 186 A HN 0.620 nan 8.150 nan 0.000 0.505 187 Q N 1.281 121.136 119.800 0.092 0.000 2.288 187 Q HA 0.372 4.712 4.340 0.000 0.000 0.258 187 Q C -0.685 175.300 176.000 -0.025 0.000 0.957 187 Q CA -0.072 55.752 55.803 0.035 0.000 0.919 187 Q CB 1.497 30.241 28.738 0.010 0.000 1.185 187 Q HN 0.423 nan 8.270 nan 0.000 0.408 188 V N 1.691 121.571 119.914 -0.057 0.000 2.384 188 V HA 0.718 4.838 4.120 0.000 0.000 0.287 188 V C -0.285 175.696 176.094 -0.188 0.000 1.020 188 V CA -0.779 61.401 62.300 -0.200 0.000 0.850 188 V CB 1.429 33.199 31.823 -0.089 0.000 0.987 188 V HN 0.806 nan 8.190 nan 0.000 0.436 189 A N 4.095 126.748 122.820 -0.278 0.000 2.371 189 A HA 1.019 5.339 4.320 0.000 0.000 0.311 189 A C -0.313 177.015 177.584 -0.426 0.000 1.068 189 A CA -0.196 51.676 52.037 -0.275 0.000 0.744 189 A CB 1.785 20.670 19.000 -0.192 0.000 1.239 189 A HN 1.460 nan 8.150 nan 0.000 0.435 190 A N 1.036 123.522 122.820 -0.556 0.000 2.587 190 A HA 0.763 5.083 4.320 0.000 0.000 0.293 190 A C -1.454 175.771 177.584 -0.599 0.000 1.087 190 A CA -0.487 51.045 52.037 -0.841 0.000 0.692 190 A CB 1.516 19.310 19.000 -2.010 0.000 1.291 190 A HN 1.415 nan 8.150 nan 0.000 0.407 191 V N 1.890 121.495 119.914 -0.515 0.000 2.483 191 V HA 0.467 4.587 4.120 0.000 0.000 0.297 191 V C -0.620 175.238 176.094 -0.393 0.000 1.027 191 V CA -0.264 61.817 62.300 -0.365 0.000 0.855 191 V CB 1.267 32.941 31.823 -0.248 0.000 0.995 191 V HN 0.732 nan 8.190 nan 0.000 0.424 192 L N 4.695 125.660 121.223 -0.431 0.000 2.317 192 L HA 0.703 5.043 4.340 0.000 0.000 0.281 192 L C -0.230 176.363 176.870 -0.461 0.000 1.024 192 L CA -0.635 53.899 54.840 -0.510 0.000 0.810 192 L CB 1.618 43.323 42.059 -0.589 0.000 1.240 192 L HN 0.528 nan 8.230 nan 0.000 0.427 193 K N 4.016 124.091 120.400 -0.542 0.000 2.468 193 K HA 0.730 5.050 4.320 0.000 0.000 0.252 193 K C -1.394 175.056 176.600 -0.249 0.000 0.932 193 K CA -0.536 55.584 56.287 -0.278 0.000 0.794 193 K CB 3.047 35.394 32.500 -0.255 0.000 1.241 193 K HN 0.434 nan 8.250 nan 0.000 0.428 194 I N 1.710 122.295 120.570 0.026 0.000 2.647 194 I HA 0.311 4.481 4.170 0.000 0.000 0.295 194 I C -1.056 175.158 176.117 0.162 0.000 1.078 194 I CA -0.733 60.658 61.300 0.152 0.000 1.048 194 I CB 2.468 40.625 38.000 0.262 0.000 1.239 194 I HN 0.524 nan 8.210 nan 0.000 0.421 195 Q N 4.822 124.744 119.800 0.204 0.000 2.271 195 Q HA 0.658 4.998 4.340 0.000 0.000 0.268 195 Q C -2.193 173.974 176.000 0.280 0.000 1.021 195 Q CA -0.534 55.392 55.803 0.206 0.000 0.802 195 Q CB 2.861 31.698 28.738 0.165 0.000 1.282 195 Q HN 0.514 nan 8.270 nan 0.000 0.431 196 V N 3.398 123.483 119.914 0.285 0.000 2.656 196 V HA 0.465 4.585 4.120 0.000 0.000 0.307 196 V C -0.978 175.365 176.094 0.415 0.000 1.051 196 V CA -0.670 61.842 62.300 0.354 0.000 0.893 196 V CB 1.937 33.936 31.823 0.293 0.000 0.999 196 V HN 0.816 nan 8.190 nan 0.000 0.426 197 H N 3.718 123.012 119.070 0.373 0.000 2.658 197 H HA 0.509 5.065 4.556 0.000 0.000 0.337 197 H C -2.144 173.523 175.328 0.566 0.000 1.009 197 H CA -0.557 55.727 56.048 0.393 0.000 1.231 197 H CB 1.720 31.674 29.762 0.320 0.000 1.508 197 H HN 0.724 nan 8.280 nan 0.000 0.517 198 Y N 6.324 126.796 120.300 0.286 0.000 2.350 198 Y HA 0.218 4.768 4.550 0.000 0.000 0.338 198 Y C -1.296 174.674 175.900 0.117 0.000 0.961 198 Y CA -0.726 57.476 58.100 0.171 0.000 1.100 198 Y CB 0.776 39.315 38.460 0.131 0.000 1.179 198 Y HN 0.683 nan 8.280 nan 0.000 0.454 199 Y N 2.439 122.347 120.300 -0.653 0.000 2.777 199 Y HA 0.393 4.943 4.550 0.000 0.000 0.248 199 Y C -0.407 175.185 175.900 -0.513 0.000 1.127 199 Y CA -0.917 56.931 58.100 -0.420 0.000 1.149 199 Y CB -0.282 37.971 38.460 -0.345 0.000 1.230 199 Y HN 0.541 nan 8.280 nan 0.000 0.586 200 E N 2.776 122.417 120.200 -0.931 0.000 2.159 200 E HA 0.017 4.367 4.350 0.000 0.000 0.272 200 E C -0.324 176.064 176.600 -0.354 0.000 1.138 200 E CA 0.194 56.093 56.400 -0.835 0.000 0.915 200 E CB 0.065 29.434 29.700 -0.551 0.000 1.028 200 E HN 0.418 nan 8.360 nan 0.000 0.423 201 D N 2.985 123.182 120.400 -0.339 0.000 2.708 201 D HA -0.190 4.450 4.640 0.000 0.000 0.236 201 D C -0.092 176.193 176.300 -0.025 0.000 1.146 201 D CA 1.457 55.374 54.000 -0.139 0.000 0.662 201 D CB -1.142 39.600 40.800 -0.097 0.000 1.059 201 D HN 0.735 nan 8.370 nan 0.000 0.428 202 G N -0.290 108.512 108.800 0.003 0.000 2.323 202 G HA2 0.395 4.355 3.960 0.000 0.000 0.291 202 G HA3 0.395 4.355 3.960 0.000 0.000 0.291 202 G C -1.687 173.306 174.900 0.154 0.000 1.278 202 G CA -0.343 44.809 45.100 0.087 0.000 0.860 202 G HN 0.216 nan 8.290 nan 0.000 0.504 203 N N -0.617 118.204 118.700 0.201 0.000 2.629 203 N HA 0.514 5.254 4.740 0.000 0.000 0.277 203 N C -1.622 174.057 175.510 0.280 0.000 1.188 203 N CA -0.268 52.959 53.050 0.297 0.000 0.835 203 N CB 1.755 40.375 38.487 0.220 0.000 1.420 203 N HN 0.573 nan 8.380 nan 0.000 0.542 204 V N 3.401 123.541 119.914 0.376 0.000 2.531 204 V HA 0.556 4.676 4.120 0.000 0.000 0.301 204 V C -0.567 175.736 176.094 0.347 0.000 1.034 204 V CA -0.548 61.926 62.300 0.290 0.000 0.865 204 V CB 1.797 33.767 31.823 0.246 0.000 0.995 204 V HN 0.557 nan 8.190 nan 0.000 0.424 205 Q N 3.373 123.310 119.800 0.227 0.000 2.347 205 Q HA 0.566 4.906 4.340 0.000 0.000 0.271 205 Q C -1.418 174.669 176.000 0.145 0.000 1.064 205 Q CA -0.954 54.978 55.803 0.215 0.000 0.800 205 Q CB 3.237 32.059 28.738 0.139 0.000 1.304 205 Q HN 0.599 nan 8.270 nan 0.000 0.438 206 L N 2.674 123.998 121.223 0.167 0.000 2.276 206 L HA 0.477 4.817 4.340 0.000 0.000 0.286 206 L C -1.363 175.584 176.870 0.128 0.000 1.061 206 L CA -0.239 54.679 54.840 0.130 0.000 0.807 206 L CB 1.305 43.471 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 0.092 0.000 2.483 207 V HA 0.727 4.847 4.120 0.000 0.000 0.297 207 V C -0.323 175.833 176.094 0.102 0.000 1.027 207 V CA -0.320 62.037 62.300 0.094 0.000 0.855 207 V CB 1.528 33.389 31.823 0.064 0.000 0.995 207 V HN 0.874 nan 8.190 nan 0.000 0.424 208 S N 3.524 119.307 115.700 0.139 0.000 2.556 208 S HA 0.883 5.353 4.470 0.000 0.000 0.271 208 S C -1.346 173.391 174.600 0.228 0.000 1.135 208 S CA -0.506 57.792 58.200 0.164 0.000 0.858 208 S CB 1.662 64.975 63.200 0.187 0.000 1.114 208 S HN 1.243 nan 8.310 nan 0.000 0.468 209 H N 0.410 119.519 119.070 0.065 0.000 3.037 209 H HA 0.719 5.275 4.556 0.000 0.000 0.336 209 H C -1.417 173.812 175.328 -0.166 0.000 1.323 209 H CA -0.902 55.098 56.048 -0.080 0.000 1.159 209 H CB 1.253 30.935 29.762 -0.134 0.000 1.882 209 H HN 0.607 nan 8.280 nan 0.000 0.535 210 K N 1.622 121.796 120.400 -0.377 0.000 2.482 210 K HA 0.280 4.600 4.320 0.000 0.000 0.251 210 K C -1.594 174.832 176.600 -0.289 0.000 0.936 210 K CA -0.839 55.195 56.287 -0.422 0.000 0.791 210 K CB 1.713 33.836 32.500 -0.628 0.000 1.213 210 K HN 0.711 nan 8.250 nan 0.000 0.428 211 D N 4.010 124.296 120.400 -0.191 0.000 2.210 211 D HA 0.314 4.954 4.640 0.000 0.000 0.249 211 D C -0.020 176.151 176.300 -0.215 0.000 1.078 211 D CA -0.180 53.711 54.000 -0.182 0.000 0.875 211 D CB 1.132 41.870 40.800 -0.102 0.000 1.175 211 D HN 0.339 nan 8.370 nan 0.000 0.440 212 I N 1.447 121.841 120.570 -0.293 0.000 2.474 212 I HA 0.282 4.452 4.170 0.000 0.000 0.294 212 I C -0.015 175.981 176.117 -0.202 0.000 1.005 212 I CA -0.578 60.572 61.300 -0.248 0.000 1.113 212 I CB 1.719 39.493 38.000 -0.375 0.000 1.289 212 I HN 0.263 nan 8.210 nan 0.000 0.436 213 Q N 4.409 124.148 119.800 -0.101 0.000 2.304 213 Q HA 0.502 4.842 4.340 0.000 0.000 0.270 213 Q C -1.859 174.132 176.000 -0.016 0.000 1.035 213 Q CA -0.369 55.391 55.803 -0.072 0.000 0.781 213 Q CB 2.521 31.224 28.738 -0.059 0.000 1.261 213 Q HN 0.687 nan 8.270 nan 0.000 0.444 214 D N 0.485 120.885 120.400 -0.000 0.000 2.851 214 D HA 0.526 5.166 4.640 0.000 0.000 0.339 214 D C -1.752 174.580 176.300 0.053 0.000 1.347 214 D CA 0.009 54.038 54.000 0.048 0.000 0.888 214 D CB 2.018 42.881 40.800 0.106 0.000 1.431 214 D HN 0.546 nan 8.370 nan 0.000 0.509 215 S N -0.722 115.031 115.700 0.087 0.000 2.537 215 S HA 0.750 5.220 4.470 0.000 0.000 0.270 215 S C -1.017 173.672 174.600 0.147 0.000 1.142 215 S CA -0.658 57.606 58.200 0.106 0.000 0.870 215 S CB 1.129 64.377 63.200 0.080 0.000 1.112 215 S HN 0.776 nan 8.310 nan 0.000 0.466 216 V N -0.828 119.205 119.914 0.199 0.000 2.962 216 V HA 0.649 4.769 4.120 0.000 0.000 0.313 216 V C -0.700 175.520 176.094 0.211 0.000 1.099 216 V CA -1.112 61.324 62.300 0.228 0.000 0.971 216 V CB 1.691 33.725 31.823 0.352 0.000 1.028 216 V HN 0.924 nan 8.190 nan 0.000 0.430 217 Q N 1.204 121.100 119.800 0.161 0.000 2.337 217 Q HA 0.417 4.757 4.340 0.000 0.000 0.270 217 Q C -0.396 175.696 176.000 0.153 0.000 1.002 217 Q CA 0.170 56.051 55.803 0.129 0.000 0.888 217 Q CB 2.003 30.792 28.738 0.086 0.000 1.222 217 Q HN 0.775 nan 8.270 nan 0.000 0.400 218 V N 2.099 122.103 119.914 0.149 0.000 2.547 218 V HA 0.538 4.658 4.120 0.000 0.000 0.299 218 V C -0.173 176.009 176.094 0.146 0.000 1.040 218 V CA 0.173 62.576 62.300 0.172 0.000 0.913 218 V CB 1.926 33.861 31.823 0.187 0.000 0.992 218 V HN 0.919 nan 8.190 nan 0.000 0.449 219 S N 2.848 118.646 115.700 0.163 0.000 4.019 219 S HA 0.352 4.822 4.470 0.000 0.000 0.199 219 S C 0.101 174.786 174.600 0.142 0.000 1.177 219 S CA 0.275 58.542 58.200 0.111 0.000 1.478 219 S CB 0.745 63.958 63.200 0.021 0.000 1.580 219 S HN 0.918 nan 8.310 nan 0.000 0.766 220 S N 2.071 117.757 115.700 -0.025 0.000 2.593 220 S HA 0.098 4.568 4.470 0.000 0.000 0.269 220 S C 0.974 175.252 174.600 -0.538 0.000 1.334 220 S CA 0.154 58.267 58.200 -0.146 0.000 1.015 220 S CB 0.225 63.332 63.200 -0.155 0.000 0.912 220 S HN 0.611 nan 8.310 nan 0.000 0.541 221 D N 3.353 123.242 120.400 -0.851 0.000 2.106 221 D HA -0.166 4.474 4.640 0.000 0.000 0.191 221 D C 1.932 177.642 176.300 -0.984 0.000 0.997 221 D CA 1.782 54.789 54.000 -1.655 0.000 0.834 221 D CB -1.049 38.983 40.800 -1.280 0.000 0.956 221 D HN 0.345 nan 8.370 nan 0.000 0.448 222 V N 0.633 120.204 119.914 -0.572 0.000 2.307 222 V HA -0.241 3.879 4.120 0.000 0.000 0.245 222 V C 2.790 178.675 176.094 -0.349 0.000 1.045 222 V CA 2.039 64.107 62.300 -0.387 0.000 1.024 222 V CB -0.856 30.815 31.823 -0.253 0.000 0.651 222 V HN 0.185 nan 8.190 nan 0.000 0.449 223 Q N 0.215 119.828 119.800 -0.311 0.000 2.167 223 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 223 Q C 2.139 177.967 176.000 -0.286 0.000 0.970 223 Q CA 2.352 58.015 55.803 -0.234 0.000 0.855 223 Q CB -0.609 28.034 28.738 -0.159 0.000 0.911 223 Q HN 0.674 nan 8.270 nan 0.000 0.438 224 T N 0.091 114.393 114.554 -0.420 0.000 2.737 224 T HA -0.064 4.286 4.350 0.000 0.000 0.265 224 T C 1.763 175.999 174.700 -0.773 0.000 1.038 224 T CA 1.245 63.017 62.100 -0.546 0.000 1.144 224 T CB -0.660 67.898 68.868 -0.517 0.000 0.866 224 T HN 0.444 nan 8.240 nan 0.000 0.434 225 A N 2.172 124.583 122.820 -0.682 0.000 1.903 225 A HA -0.251 4.069 4.320 0.000 0.000 0.219 225 A C 2.252 179.648 177.584 -0.312 0.000 1.191 225 A CA 2.040 53.778 52.037 -0.499 0.000 0.638 225 A CB -0.600 18.184 19.000 -0.359 0.000 0.823 225 A HN 0.500 nan 8.150 nan 0.000 0.451 226 K N -0.676 119.573 120.400 -0.252 0.000 2.063 226 K HA -0.157 4.163 4.320 0.000 0.000 0.208 226 K C 2.032 178.560 176.600 -0.119 0.000 1.048 226 K CA 1.432 57.627 56.287 -0.154 0.000 0.928 226 K CB -0.170 32.255 32.500 -0.124 0.000 0.713 226 K HN 0.456 nan 8.250 nan 0.000 0.442 227 E N 0.499 120.620 120.200 -0.131 0.000 2.051 227 E HA -0.157 4.193 4.350 0.000 0.000 0.192 227 E C 2.011 178.667 176.600 0.093 0.000 0.991 227 E CA 1.276 57.666 56.400 -0.018 0.000 0.799 227 E CB -0.327 29.376 29.700 0.005 0.000 0.748 227 E HN 0.384 nan 8.360 nan 0.000 0.449 228 F N 0.238 120.041 119.950 -0.245 0.000 2.102 228 F HA -0.211 4.316 4.527 0.000 0.000 0.298 228 F C 2.417 178.011 175.800 -0.344 0.000 1.105 228 F CA 0.109 57.866 58.000 -0.404 0.000 1.239 228 F CB -0.162 38.311 39.000 -0.878 0.000 0.991 228 F HN 0.023 nan 8.300 nan 0.000 0.474 229 I N 0.637 121.126 120.570 -0.135 0.000 2.394 229 I HA -0.256 3.914 4.170 0.000 0.000 0.251 229 I C 2.202 178.134 176.117 -0.309 0.000 1.136 229 I CA 1.403 62.521 61.300 -0.304 0.000 1.425 229 I CB -0.594 37.273 38.000 -0.221 0.000 1.079 229 I HN -0.069 nan 8.210 nan 0.000 0.425 230 K N 0.634 120.944 120.400 -0.149 0.000 2.057 230 K HA -0.132 4.188 4.320 0.000 0.000 0.207 230 K C 1.995 178.536 176.600 -0.099 0.000 1.049 230 K CA 1.343 57.575 56.287 -0.092 0.000 0.931 230 K CB -0.054 32.430 32.500 -0.026 0.000 0.714 230 K HN 0.098 nan 8.250 nan 0.000 0.440 231 I N 1.204 121.721 120.570 -0.088 0.000 2.179 231 I HA -0.255 3.915 4.170 0.000 0.000 0.242 231 I C 2.238 178.184 176.117 -0.284 0.000 1.088 231 I CA 1.427 62.681 61.300 -0.077 0.000 1.357 231 I CB -0.873 37.145 38.000 0.030 0.000 1.051 231 I HN 0.235 nan 8.210 nan 0.000 0.409 232 I N 0.672 120.870 120.570 -0.621 0.000 2.163 232 I HA -0.318 3.852 4.170 0.000 0.000 0.243 232 I C 2.647 178.525 176.117 -0.399 0.000 1.085 232 I CA 1.583 62.303 61.300 -0.967 0.000 1.347 232 I CB -0.388 36.903 38.000 -1.180 0.000 1.044 232 I HN 0.326 nan 8.210 nan 0.000 0.408 233 E N 1.241 121.199 120.200 -0.404 0.000 2.051 233 E HA -0.248 4.102 4.350 0.000 0.000 0.192 233 E C 1.944 178.585 176.600 0.067 0.000 0.991 233 E CA 1.496 57.826 56.400 -0.117 0.000 0.799 233 E CB 0.046 29.718 29.700 -0.048 0.000 0.748 233 E HN 0.414 nan 8.360 nan 0.000 0.449 234 N N 0.676 119.404 118.700 0.046 0.000 2.120 234 N HA -0.154 4.586 4.740 0.000 0.000 0.188 234 N C 1.647 177.261 175.510 0.174 0.000 1.024 234 N CA 1.495 54.608 53.050 0.106 0.000 0.852 234 N CB -0.586 37.952 38.487 0.085 0.000 1.003 234 N HN 0.292 nan 8.380 nan 0.000 0.424 235 A N 1.388 124.342 122.820 0.223 0.000 1.873 235 A HA -0.130 4.190 4.320 0.000 0.000 0.215 235 A C 2.085 179.922 177.584 0.422 0.000 1.186 235 A CA 1.385 53.632 52.037 0.350 0.000 0.616 235 A CB -0.497 18.852 19.000 0.582 0.000 0.823 235 A HN 0.337 nan 8.150 nan 0.000 0.442 236 E N -0.116 120.368 120.200 0.473 0.000 2.072 236 E HA -0.173 4.177 4.350 0.000 0.000 0.191 236 E C 1.761 178.597 176.600 0.394 0.000 0.985 236 E CA 1.087 57.831 56.400 0.574 0.000 0.801 236 E CB -0.258 29.801 29.700 0.599 0.000 0.750 236 E HN 0.514 nan 8.360 nan 0.000 0.452 237 N N 1.170 120.028 118.700 0.262 0.000 2.120 237 N HA -0.193 4.547 4.740 0.000 0.000 0.188 237 N C 1.700 177.321 175.510 0.186 0.000 1.024 237 N CA 0.990 54.147 53.050 0.178 0.000 0.852 237 N CB -0.241 38.332 38.487 0.144 0.000 1.003 237 N HN 0.300 nan 8.380 nan 0.000 0.424 238 E N -0.512 119.820 120.200 0.221 0.000 2.077 238 E HA -0.230 4.120 4.350 0.000 0.000 0.193 238 E C 1.784 178.541 176.600 0.262 0.000 0.989 238 E CA 0.826 57.349 56.400 0.205 0.000 0.800 238 E CB -0.149 29.670 29.700 0.198 0.000 0.746 238 E HN 0.375 nan 8.360 nan 0.000 0.452 239 Y N 1.480 121.898 120.300 0.197 0.000 2.163 239 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 239 Y C 2.075 178.105 175.900 0.216 0.000 1.136 239 Y CA 2.062 60.290 58.100 0.213 0.000 1.147 239 Y CB -0.456 38.186 38.460 0.304 0.000 0.987 239 Y HN 0.082 nan 8.280 nan 0.000 0.509 240 Q N -0.922 118.956 119.800 0.131 0.000 2.124 240 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 240 Q C 2.150 178.151 176.000 0.001 0.000 0.977 240 Q CA 2.283 58.079 55.803 -0.011 0.000 0.850 240 Q CB -0.316 28.430 28.738 0.013 0.000 0.901 240 Q HN 0.399 nan 8.270 nan 0.000 0.429 241 T N 0.680 115.267 114.554 0.054 0.000 2.746 241 T HA -0.166 4.184 4.350 0.000 0.000 0.267 241 T C 1.888 176.621 174.700 0.055 0.000 1.039 241 T CA 1.246 63.376 62.100 0.049 0.000 1.142 241 T CB -0.302 68.605 68.868 0.065 0.000 0.866 241 T HN 0.417 nan 8.240 nan 0.000 0.444 242 A N 0.857 123.724 122.820 0.078 0.000 1.933 242 A HA 0.011 4.331 4.320 0.000 0.000 0.218 242 A C 2.264 179.882 177.584 0.058 0.000 1.175 242 A CA 1.067 53.153 52.037 0.081 0.000 0.628 242 A CB -0.719 18.360 19.000 0.131 0.000 0.814 242 A HN 0.521 nan 8.150 nan 0.000 0.444 243 I N -0.417 120.159 120.570 0.010 0.000 2.179 243 I HA -0.233 3.937 4.170 0.000 0.000 0.242 243 I C 2.703 178.922 176.117 0.170 0.000 1.088 243 I CA 1.481 62.805 61.300 0.040 0.000 1.357 243 I CB -0.260 37.704 38.000 -0.059 0.000 1.051 243 I HN 0.228 nan 8.210 nan 0.000 0.409 244 S N 0.214 115.972 115.700 0.096 0.000 2.370 244 S HA -0.217 4.253 4.470 0.000 0.000 0.226 244 S C 1.841 176.507 174.600 0.110 0.000 1.033 244 S CA 1.397 59.648 58.200 0.086 0.000 1.011 244 S CB -0.306 62.898 63.200 0.007 0.000 0.852 244 S HN 0.466 nan 8.310 nan 0.000 0.457 245 E N 1.058 121.306 120.200 0.080 0.000 2.110 245 E HA -0.106 4.244 4.350 0.000 0.000 0.193 245 E C 1.769 178.411 176.600 0.069 0.000 0.988 245 E CA 0.832 57.272 56.400 0.066 0.000 0.804 245 E CB -0.161 29.570 29.700 0.052 0.000 0.745 245 E HN 0.364 nan 8.360 nan 0.000 0.458 246 N N 0.267 119.008 118.700 0.069 0.000 2.142 246 N HA -0.140 4.600 4.740 0.000 0.000 0.186 246 N C 1.575 177.085 175.510 -0.000 0.000 1.023 246 N CA 1.008 54.067 53.050 0.016 0.000 0.852 246 N CB -0.438 38.031 38.487 -0.030 0.000 0.998 246 N HN 0.240 nan 8.380 nan 0.000 0.424 247 Y N 1.308 121.599 120.300 -0.015 0.000 2.165 247 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 247 Y C 2.732 178.621 175.900 -0.019 0.000 1.155 247 Y CA 1.614 59.698 58.100 -0.026 0.000 1.164 247 Y CB -0.187 38.250 38.460 -0.040 0.000 0.978 247 Y HN 0.094 nan 8.280 nan 0.000 0.513 248 Q N -0.328 119.564 119.800 0.154 0.000 2.079 248 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 248 Q C 2.109 178.147 176.000 0.064 0.000 0.974 248 Q CA 2.398 58.253 55.803 0.088 0.000 0.840 248 Q CB -0.443 28.332 28.738 0.062 0.000 0.898 248 Q HN 0.343 nan 8.270 nan 0.000 0.430 249 T N 0.244 114.828 114.554 0.051 0.000 2.777 249 T HA -0.103 4.247 4.350 0.000 0.000 0.266 249 T C 1.709 176.431 174.700 0.037 0.000 1.040 249 T CA 1.533 63.655 62.100 0.037 0.000 1.141 249 T CB -0.182 68.701 68.868 0.026 0.000 0.868 249 T HN 0.291 nan 8.240 nan 0.000 0.444 250 M N 1.075 120.687 119.600 0.019 0.000 2.149 250 M HA -0.096 4.384 4.480 0.000 0.000 0.261 250 M C 2.563 178.909 176.300 0.077 0.000 1.064 250 M CA 1.286 56.596 55.300 0.018 0.000 1.102 250 M CB -0.370 32.191 32.600 -0.066 0.000 1.369 250 M HN 0.161 nan 8.290 nan 0.000 0.408 251 S N 0.100 115.844 115.700 0.073 0.000 2.371 251 S HA -0.093 4.377 4.470 0.000 0.000 0.224 251 S C 1.308 175.995 174.600 0.144 0.000 1.029 251 S CA 1.106 59.370 58.200 0.106 0.000 0.978 251 S CB -0.235 63.008 63.200 0.070 0.000 0.833 251 S HN 0.428 nan 8.310 nan 0.000 0.466 252 D N 0.300 120.756 120.400 0.094 0.000 2.333 252 D HA 0.136 4.776 4.640 0.000 0.000 0.208 252 D C 1.402 177.740 176.300 0.062 0.000 0.984 252 D CA 0.790 54.835 54.000 0.074 0.000 0.873 252 D CB 0.167 40.998 40.800 0.051 0.000 0.935 252 D HN 0.328 nan 8.370 nan 0.000 0.521 253 T N -1.084 113.509 114.554 0.066 0.000 3.330 253 T HA 0.020 4.370 4.350 0.000 0.000 0.240 253 T C 1.903 176.632 174.700 0.049 0.000 0.988 253 T CA 0.466 62.592 62.100 0.044 0.000 1.253 253 T CB -0.270 68.617 68.868 0.032 0.000 1.163 253 T HN -0.091 nan 8.240 nan 0.000 0.382 254 T N 2.605 117.198 114.554 0.065 0.000 2.674 254 T HA -0.022 4.328 4.350 0.000 0.000 0.265 254 T C 1.627 176.387 174.700 0.101 0.000 1.039 254 T CA 1.245 63.385 62.100 0.067 0.000 1.150 254 T CB -0.502 68.404 68.868 0.062 0.000 0.864 254 T HN 0.234 nan 8.240 nan 0.000 0.427 255 F N 2.239 122.185 119.950 -0.006 0.000 2.102 255 F HA -0.001 4.526 4.527 0.000 0.000 0.298 255 F C 2.177 177.977 175.800 -0.000 0.000 1.105 255 F CA 1.167 59.165 58.000 -0.003 0.000 1.239 255 F CB -0.288 38.711 39.000 -0.002 0.000 0.991 255 F HN -0.041 nan 8.300 nan 0.000 0.474 256 K N 0.083 120.443 120.400 -0.067 0.000 2.063 256 K HA -0.167 4.153 4.320 0.000 0.000 0.208 256 K C 2.214 178.715 176.600 -0.165 0.000 1.048 256 K CA 1.366 57.556 56.287 -0.161 0.000 0.928 256 K CB -0.582 31.901 32.500 -0.028 0.000 0.713 256 K HN 0.361 nan 8.250 nan 0.000 0.442 257 A N 1.063 123.829 122.820 -0.091 0.000 2.066 257 A HA -0.045 4.275 4.320 0.000 0.000 0.218 257 A C 2.021 179.551 177.584 -0.090 0.000 1.157 257 A CA 0.848 52.842 52.037 -0.071 0.000 0.670 257 A CB -0.381 18.600 19.000 -0.032 0.000 0.804 257 A HN 0.140 nan 8.150 nan 0.000 0.453 258 L N -1.608 119.541 121.223 -0.123 0.000 2.056 258 L HA -0.000 4.340 4.340 0.000 0.000 0.207 258 L C 1.511 178.300 176.870 -0.134 0.000 1.078 258 L CA 1.010 55.784 54.840 -0.109 0.000 0.749 258 L CB -0.075 41.930 42.059 -0.089 0.000 0.901 258 L HN 0.402 nan 8.230 nan 0.000 0.433 259 R N -0.533 119.835 120.500 -0.219 0.000 2.566 259 R HA 0.332 4.672 4.340 0.000 0.000 0.271 259 R C -0.853 175.331 176.300 -0.194 0.000 1.071 259 R CA -0.697 55.297 56.100 -0.177 0.000 0.915 259 R CB 1.566 31.767 30.300 -0.164 0.000 1.228 259 R HN -0.012 nan 8.270 nan 0.000 0.449 260 R N 2.042 122.469 120.500 -0.121 0.000 2.694 260 R HA 0.030 4.370 4.340 0.000 0.000 0.268 260 R C 0.923 177.170 176.300 -0.088 0.000 1.061 260 R CA 0.028 56.070 56.100 -0.097 0.000 1.133 260 R CB 0.692 30.953 30.300 -0.065 0.000 1.020 260 R HN 0.661 nan 8.270 nan 0.000 0.475 261 Q N 0.594 120.353 119.800 -0.067 0.000 2.079 261 Q HA 0.003 4.343 4.340 0.000 0.000 0.200 261 Q C 0.253 176.241 176.000 -0.020 0.000 0.974 261 Q CA 1.057 56.838 55.803 -0.036 0.000 0.840 261 Q CB 0.172 28.901 28.738 -0.016 0.000 0.898 261 Q HN 0.413 nan 8.270 nan 0.000 0.430 262 L N -0.242 120.967 121.223 -0.024 0.000 2.424 262 L HA 0.442 4.782 4.340 0.000 0.000 0.258 262 L C -2.483 174.368 176.870 -0.032 0.000 0.995 262 L CA -2.495 52.333 54.840 -0.020 0.000 0.821 262 L CB 2.137 44.188 42.059 -0.013 0.000 1.383 262 L HN -0.143 nan 8.230 nan 0.000 0.410 263 P HA 0.005 nan 4.420 nan 0.000 0.271 263 P C 0.934 178.209 177.300 -0.041 0.000 1.244 263 P CA -0.486 62.585 63.100 -0.049 0.000 0.793 263 P CB 0.462 32.122 31.700 -0.067 0.000 0.984 264 V N -1.661 118.229 119.914 -0.041 0.000 2.568 264 V HA -0.236 3.884 4.120 0.000 0.000 0.253 264 V C 1.792 177.868 176.094 -0.031 0.000 1.072 264 V CA 2.424 64.704 62.300 -0.034 0.000 1.084 264 V CB -2.577 29.226 31.823 -0.033 0.000 0.676 264 V HN 0.697 nan 8.190 nan 0.000 0.469 265 T N -2.502 112.030 114.554 -0.036 0.000 3.051 265 T HA -0.099 4.251 4.350 0.000 0.000 0.269 265 T C 1.281 175.966 174.700 -0.024 0.000 1.127 265 T CA 0.879 62.960 62.100 -0.032 0.000 1.107 265 T CB -0.636 68.208 68.868 -0.041 0.000 0.898 265 T HN 0.623 nan 8.240 nan 0.000 0.517 266 R N 0.156 120.642 120.500 -0.023 0.000 3.758 266 R HA -0.132 4.208 4.340 0.000 0.000 0.299 266 R C -0.077 176.216 176.300 -0.011 0.000 1.182 266 R CA 1.018 57.109 56.100 -0.015 0.000 0.809 266 R CB -2.623 27.670 30.300 -0.011 0.000 1.249 266 R HN 0.577 nan 8.270 nan 0.000 0.497 267 T N -0.636 113.908 114.554 -0.016 0.000 2.896 267 T HA 0.399 4.749 4.350 0.000 0.000 0.297 267 T C -0.441 174.251 174.700 -0.013 0.000 1.108 267 T CA -0.899 61.196 62.100 -0.009 0.000 1.004 267 T CB 1.444 70.306 68.868 -0.010 0.000 1.159 267 T HN 0.096 nan 8.240 nan 0.000 0.499 268 K N 1.970 122.374 120.400 0.007 0.000 2.286 268 K HA 0.262 4.582 4.320 0.000 0.000 0.256 268 K C 0.334 176.918 176.600 -0.027 0.000 0.999 268 K CA -0.196 56.102 56.287 0.017 0.000 0.908 268 K CB 0.360 32.903 32.500 0.071 0.000 0.981 268 K HN 0.511 nan 8.250 nan 0.000 0.500 269 I N 1.628 122.147 120.570 -0.085 0.000 2.710 269 I HA -0.130 4.040 4.170 0.000 0.000 0.286 269 I C 0.638 176.618 176.117 -0.228 0.000 1.181 269 I CA 0.160 61.283 61.300 -0.295 0.000 1.430 269 I CB 0.221 37.801 38.000 -0.700 0.000 1.367 269 I HN 0.514 nan 8.210 nan 0.000 0.577 270 D N 5.969 126.248 120.400 -0.201 0.000 2.411 270 D HA 0.052 4.693 4.640 0.000 0.000 0.225 270 D C 0.450 176.689 176.300 -0.101 0.000 1.156 270 D CA -0.205 53.753 54.000 -0.070 0.000 0.874 270 D CB 0.406 41.182 40.800 -0.041 0.000 1.034 270 D HN 0.329 nan 8.370 nan 0.000 0.502 271 W N 2.745 124.044 121.300 -0.001 0.000 2.402 271 W HA -0.083 4.577 4.660 0.000 0.000 0.286 271 W C 1.771 178.290 176.519 -0.001 0.000 1.221 271 W CA 0.088 57.433 57.345 -0.001 0.000 1.257 271 W CB -0.137 29.323 29.460 -0.000 0.000 1.120 271 W HN 0.394 nan 8.180 nan 0.000 0.551 272 N N 0.529 119.341 118.700 0.187 0.000 2.166 272 N HA -0.176 4.564 4.740 0.000 0.000 0.186 272 N C 1.540 177.085 175.510 0.057 0.000 1.019 272 N CA 1.433 54.548 53.050 0.109 0.000 0.856 272 N CB -0.758 37.776 38.487 0.078 0.000 0.993 272 N HN 0.227 nan 8.380 nan 0.000 0.426 273 K N 0.574 120.987 120.400 0.021 0.000 2.026 273 K HA -0.049 4.271 4.320 0.000 0.000 0.208 273 K C 1.882 178.464 176.600 -0.031 0.000 1.048 273 K CA 0.804 57.082 56.287 -0.016 0.000 0.929 273 K CB -0.220 32.253 32.500 -0.044 0.000 0.713 273 K HN -0.023 nan 8.250 nan 0.000 0.439 274 I N 1.243 121.774 120.570 -0.065 0.000 2.454 274 I HA -0.211 3.959 4.170 0.000 0.000 0.254 274 I C 1.570 177.685 176.117 -0.005 0.000 1.156 274 I CA 1.190 62.436 61.300 -0.090 0.000 1.433 274 I CB 0.098 37.960 38.000 -0.230 0.000 1.082 274 I HN 0.202 nan 8.210 nan 0.000 0.432 275 L N -0.983 120.266 121.223 0.045 0.000 2.509 275 L HA 0.062 4.402 4.340 0.000 0.000 0.222 275 L C 1.434 178.325 176.870 0.035 0.000 1.123 275 L CA -0.183 54.694 54.840 0.063 0.000 0.856 275 L CB -0.476 41.639 42.059 0.094 0.000 0.985 275 L HN 0.033 nan 8.230 nan 0.000 0.456 276 S N 0.000 115.711 115.700 0.019 0.000 2.498 276 S HA 0.000 4.470 4.470 0.000 0.000 0.327 276 S CA 0.000 58.206 58.200 0.011 0.000 1.107 276 S CB 0.000 63.201 63.200 0.002 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517