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 1ja8_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV AEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.505 176.600 -0.159 0.000 0.988 1 K CA 0.000 56.200 56.287 -0.145 0.000 0.838 1 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 2 H N 0.940 120.010 119.070 -0.001 0.000 2.732 2 H HA 0.291 4.847 4.556 -0.000 0.000 0.351 2 H C 0.059 175.358 175.328 -0.048 0.000 1.090 2 H CA 0.362 56.408 56.048 -0.003 0.000 1.431 2 H CB 1.106 30.821 29.762 -0.079 0.000 1.447 2 H HN 0.371 nan 8.280 nan 0.000 0.582 3 S N 1.724 117.498 115.700 0.123 0.000 2.600 3 S HA 0.222 4.692 4.470 -0.000 0.000 0.300 3 S C -0.361 174.275 174.600 0.060 0.000 1.087 3 S CA -0.853 57.379 58.200 0.053 0.000 0.965 3 S CB 2.123 65.357 63.200 0.058 0.000 1.089 3 S HN 0.393 nan 8.310 nan 0.000 0.496 4 L N 5.174 126.380 121.223 -0.030 0.000 2.385 4 L HA 0.391 4.731 4.340 -0.000 0.000 0.281 4 L C -2.106 174.766 176.870 0.003 0.000 1.106 4 L CA -1.225 53.544 54.840 -0.118 0.000 0.856 4 L CB -0.075 41.855 42.059 -0.214 0.000 1.186 4 L HN 0.353 nan 8.230 nan 0.000 0.453 5 P HA 0.152 nan 4.420 nan 0.000 0.275 5 P C -1.016 176.400 177.300 0.193 0.000 1.228 5 P CA -0.394 62.806 63.100 0.167 0.000 0.786 5 P CB 0.787 32.643 31.700 0.260 0.000 0.927 6 D N 1.112 121.558 120.400 0.077 0.000 2.362 6 D HA 0.183 4.823 4.640 -0.000 0.000 0.242 6 D C 0.431 176.593 176.300 -0.229 0.000 1.132 6 D CA -0.073 53.894 54.000 -0.054 0.000 0.907 6 D CB 0.431 41.171 40.800 -0.101 0.000 1.195 6 D HN 0.145 nan 8.370 nan 0.000 0.429 7 L N 2.468 123.328 121.223 -0.604 0.000 2.452 7 L HA 0.184 4.524 4.340 -0.000 0.000 0.267 7 L C -1.399 175.070 176.870 -0.667 0.000 1.188 7 L CA -1.053 53.295 54.840 -0.821 0.000 0.821 7 L CB 0.330 41.698 42.059 -1.152 0.000 1.102 7 L HN 0.290 nan 8.230 nan 0.000 0.470 8 P HA 0.077 nan 4.420 nan 0.000 0.249 8 P C -1.684 175.454 177.300 -0.271 0.000 1.229 8 P CA 0.537 63.422 63.100 -0.358 0.000 0.788 8 P CB 0.060 31.722 31.700 -0.064 0.000 1.072 9 Y N -4.689 115.531 120.300 -0.134 0.000 2.725 9 Y HA 0.486 5.036 4.550 0.000 0.000 0.333 9 Y C -0.305 175.468 175.900 -0.211 0.000 1.242 9 Y CA -1.736 56.289 58.100 -0.125 0.000 1.059 9 Y CB -0.026 38.393 38.460 -0.068 0.000 1.306 9 Y HN -0.383 nan 8.280 nan 0.000 0.454 10 D N -0.124 120.291 120.400 0.026 0.000 2.369 10 D HA 0.004 4.644 4.640 -0.000 0.000 0.241 10 D C 0.396 176.703 176.300 0.012 0.000 1.271 10 D CA 0.353 54.287 54.000 -0.110 0.000 0.942 10 D CB 0.490 41.273 40.800 -0.027 0.000 1.129 10 D HN 0.647 nan 8.370 nan 0.000 0.476 11 Y N 0.117 120.424 120.300 0.013 0.000 2.263 11 Y HA 0.052 4.602 4.550 -0.000 0.000 0.292 11 Y C 2.381 178.325 175.900 0.074 0.000 1.130 11 Y CA 0.951 59.069 58.100 0.030 0.000 1.179 11 Y CB -0.380 38.079 38.460 -0.001 0.000 0.998 11 Y HN 0.452 nan 8.280 nan 0.000 0.532 12 G N -1.070 107.857 108.800 0.211 0.000 3.233 12 G HA2 0.201 4.161 3.960 -0.000 0.000 0.227 12 G HA3 0.201 4.161 3.960 -0.000 0.000 0.227 12 G C 1.637 176.595 174.900 0.097 0.000 1.175 12 G CA 0.479 45.658 45.100 0.133 0.000 0.781 12 G HN 0.374 nan 8.290 nan 0.000 0.542 13 A N 0.339 123.228 122.820 0.116 0.000 2.125 13 A HA 0.169 4.489 4.320 -0.000 0.000 0.219 13 A C 1.859 179.438 177.584 -0.009 0.000 1.156 13 A CA 0.603 52.674 52.037 0.055 0.000 0.671 13 A CB -0.127 18.930 19.000 0.095 0.000 0.794 13 A HN 0.391 nan 8.150 nan 0.000 0.459 14 L N -0.119 121.117 121.223 0.022 0.000 2.818 14 L HA 0.171 4.511 4.340 -0.000 0.000 0.243 14 L C -0.053 176.868 176.870 0.084 0.000 1.185 14 L CA -0.413 54.449 54.840 0.036 0.000 0.988 14 L CB -0.070 42.011 42.059 0.037 0.000 1.292 14 L HN 0.226 nan 8.230 nan 0.000 0.519 15 E N 2.386 122.607 120.200 0.036 0.000 2.383 15 E HA 0.084 4.434 4.350 -0.000 0.000 0.264 15 E C -1.489 175.025 176.600 -0.144 0.000 1.050 15 E CA -1.042 55.346 56.400 -0.020 0.000 0.896 15 E CB 1.009 30.703 29.700 -0.010 0.000 0.982 15 E HN 0.033 nan 8.360 nan 0.000 0.424 16 P HA 0.081 nan 4.420 nan 0.000 0.266 16 P C 0.511 177.751 177.300 -0.100 0.000 1.381 16 P CA 0.257 63.254 63.100 -0.171 0.000 0.940 16 P CB 0.319 31.923 31.700 -0.159 0.000 1.435 17 H N 0.832 119.979 119.070 0.128 0.000 2.357 17 H HA 0.122 4.678 4.556 -0.000 0.000 0.301 17 H C 0.969 176.479 175.328 0.304 0.000 1.082 17 H CA 0.995 57.165 56.048 0.204 0.000 1.342 17 H CB 0.256 30.095 29.762 0.129 0.000 1.389 17 H HN 0.240 nan 8.280 nan 0.000 0.511 18 I N 2.645 123.406 120.570 0.319 0.000 2.531 18 I HA 0.034 4.204 4.170 -0.000 0.000 0.283 18 I C -0.418 175.804 176.117 0.175 0.000 1.083 18 I CA -0.975 60.508 61.300 0.306 0.000 1.071 18 I CB 1.582 39.794 38.000 0.352 0.000 1.210 18 I HN 0.089 nan 8.210 nan 0.000 0.450 19 N N 4.837 123.594 118.700 0.095 0.000 2.340 19 N HA 0.112 4.852 4.740 -0.000 0.000 0.236 19 N C 1.081 176.638 175.510 0.079 0.000 1.296 19 N CA 0.268 53.349 53.050 0.051 0.000 0.896 19 N CB 0.867 39.347 38.487 -0.011 0.000 1.127 19 N HN 0.628 nan 8.380 nan 0.000 0.442 20 A N 0.039 122.899 122.820 0.067 0.000 1.972 20 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 20 A C 2.091 179.686 177.584 0.020 0.000 1.169 20 A CA 1.653 53.740 52.037 0.083 0.000 0.635 20 A CB -1.032 18.021 19.000 0.089 0.000 0.810 20 A HN 0.884 nan 8.150 nan 0.000 0.446 21 Q N -0.420 119.381 119.800 0.003 0.000 2.124 21 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 21 Q C 1.903 177.892 176.000 -0.019 0.000 0.977 21 Q CA 1.675 57.463 55.803 -0.025 0.000 0.850 21 Q CB -0.215 28.512 28.738 -0.018 0.000 0.901 21 Q HN 0.744 nan 8.270 nan 0.000 0.429 22 I N -0.111 120.476 120.570 0.028 0.000 2.193 22 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 22 I C 2.265 178.474 176.117 0.152 0.000 1.084 22 I CA 0.576 61.922 61.300 0.075 0.000 1.365 22 I CB -0.235 37.819 38.000 0.090 0.000 1.064 22 I HN 0.314 nan 8.210 nan 0.000 0.410 23 M N 0.249 119.947 119.600 0.163 0.000 2.073 23 M HA -0.295 4.185 4.480 -0.000 0.000 0.258 23 M C 2.339 178.579 176.300 -0.100 0.000 1.070 23 M CA 1.893 57.314 55.300 0.201 0.000 1.103 23 M CB -1.430 31.325 32.600 0.258 0.000 1.321 23 M HN 0.314 nan 8.290 nan 0.000 0.405 24 Q N 0.331 119.825 119.800 -0.509 0.000 2.030 24 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 24 Q C 2.136 177.919 176.000 -0.362 0.000 0.986 24 Q CA 1.732 56.898 55.803 -1.062 0.000 0.843 24 Q CB -0.186 28.043 28.738 -0.849 0.000 0.904 24 Q HN 0.504 nan 8.270 nan 0.000 0.420 25 L N -0.507 120.648 121.223 -0.113 0.000 2.017 25 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 25 L C 2.636 179.648 176.870 0.238 0.000 1.073 25 L CA 1.756 56.615 54.840 0.031 0.000 0.745 25 L CB -0.686 41.416 42.059 0.072 0.000 0.894 25 L HN 0.471 nan 8.230 nan 0.000 0.432 26 H N -1.595 117.603 119.070 0.214 0.000 2.319 26 H HA -0.269 4.287 4.556 -0.000 0.000 0.299 26 H C 2.356 177.965 175.328 0.469 0.000 1.092 26 H CA 1.905 58.174 56.048 0.369 0.000 1.302 26 H CB 0.283 30.379 29.762 0.557 0.000 1.373 26 H HN 0.378 nan 8.280 nan 0.000 0.497 27 H N -0.227 119.000 119.070 0.262 0.000 2.266 27 H HA -0.077 4.479 4.556 -0.000 0.000 0.308 27 H C 2.651 178.058 175.328 0.132 0.000 1.057 27 H CA 2.153 58.281 56.048 0.133 0.000 1.330 27 H CB -0.450 29.212 29.762 -0.168 0.000 1.400 27 H HN 0.261 nan 8.280 nan 0.000 0.503 28 S N -0.249 115.477 115.700 0.043 0.000 2.419 28 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 28 S C 1.625 176.173 174.600 -0.087 0.000 1.019 28 S CA 1.167 59.349 58.200 -0.030 0.000 0.982 28 S CB -0.042 63.185 63.200 0.046 0.000 0.789 28 S HN 0.317 nan 8.310 nan 0.000 0.490 29 K N 0.319 120.670 120.400 -0.082 0.000 2.266 29 K HA 0.265 4.585 4.320 -0.000 0.000 0.209 29 K C 2.224 178.651 176.600 -0.288 0.000 1.065 29 K CA 0.915 57.090 56.287 -0.188 0.000 0.946 29 K CB -1.077 31.272 32.500 -0.251 0.000 1.069 29 K HN 0.470 nan 8.250 nan 0.000 0.472 30 H N 0.382 119.319 119.070 -0.222 0.000 2.299 30 H HA -0.100 4.456 4.556 -0.000 0.000 0.302 30 H C 2.232 177.156 175.328 -0.674 0.000 1.078 30 H CA 1.648 57.401 56.048 -0.492 0.000 1.323 30 H CB -0.116 29.348 29.762 -0.496 0.000 1.381 30 H HN 0.245 nan 8.280 nan 0.000 0.498 31 H N 1.106 120.034 119.070 -0.238 0.000 2.321 31 H HA -0.026 4.530 4.556 -0.000 0.000 0.300 31 H C 2.258 177.543 175.328 -0.072 0.000 1.087 31 H CA 1.436 57.462 56.048 -0.037 0.000 1.319 31 H CB -0.381 29.539 29.762 0.263 0.000 1.379 31 H HN 0.348 nan 8.280 nan 0.000 0.501 32 A N 1.027 123.812 122.820 -0.057 0.000 1.873 32 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 32 A C 2.767 180.304 177.584 -0.079 0.000 1.193 32 A CA 2.671 54.637 52.037 -0.120 0.000 0.629 32 A CB -1.382 17.534 19.000 -0.141 0.000 0.826 32 A HN 0.570 nan 8.150 nan 0.000 0.447 33 A N -1.444 121.291 122.820 -0.142 0.000 1.908 33 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 33 A C 2.101 179.685 177.584 0.000 0.000 1.181 33 A CA 1.554 53.523 52.037 -0.114 0.000 0.627 33 A CB -0.927 17.955 19.000 -0.195 0.000 0.818 33 A HN 0.689 nan 8.150 nan 0.000 0.445 34 Y N -0.219 120.126 120.300 0.074 0.000 2.128 34 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 34 Y C 2.613 178.526 175.900 0.021 0.000 1.154 34 Y CA 1.069 59.214 58.100 0.074 0.000 1.149 34 Y CB -0.447 38.069 38.460 0.093 0.000 0.976 34 Y HN 0.139 nan 8.280 nan 0.000 0.505 35 V N 0.459 120.459 119.914 0.143 0.000 2.255 35 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 35 V C 1.830 177.912 176.094 -0.020 0.000 1.051 35 V CA 2.131 64.382 62.300 -0.081 0.000 1.018 35 V CB -0.690 31.031 31.823 -0.170 0.000 0.641 35 V HN 0.445 nan 8.190 nan 0.000 0.445 36 N N 0.768 119.469 118.700 0.002 0.000 2.120 36 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 36 N C 1.674 177.211 175.510 0.045 0.000 1.024 36 N CA 1.828 54.886 53.050 0.013 0.000 0.852 36 N CB -0.708 37.779 38.487 -0.000 0.000 1.003 36 N HN 0.632 nan 8.380 nan 0.000 0.424 37 N N 0.163 118.906 118.700 0.073 0.000 2.244 37 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 37 N C 1.606 177.181 175.510 0.108 0.000 1.016 37 N CA 0.337 53.450 53.050 0.104 0.000 0.866 37 N CB -0.051 38.531 38.487 0.158 0.000 0.980 37 N HN 0.082 nan 8.380 nan 0.000 0.430 38 L N 1.707 122.987 121.223 0.096 0.000 2.027 38 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 38 L C 1.592 178.523 176.870 0.103 0.000 1.074 38 L CA 1.685 56.569 54.840 0.074 0.000 0.745 38 L CB -0.651 41.399 42.059 -0.015 0.000 0.898 38 L HN 0.115 nan 8.230 nan 0.000 0.433 39 N N -0.437 118.325 118.700 0.104 0.000 2.166 39 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 39 N C 1.878 177.441 175.510 0.088 0.000 1.019 39 N CA 1.707 54.825 53.050 0.114 0.000 0.856 39 N CB -0.365 38.167 38.487 0.075 0.000 0.993 39 N HN 0.311 nan 8.380 nan 0.000 0.426 40 V N 1.041 121.000 119.914 0.076 0.000 2.358 40 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 40 V C 2.205 178.350 176.094 0.086 0.000 1.047 40 V CA 1.657 63.999 62.300 0.069 0.000 1.035 40 V CB -0.819 31.040 31.823 0.060 0.000 0.658 40 V HN 0.329 nan 8.190 nan 0.000 0.452 41 T N -0.576 114.039 114.554 0.102 0.000 2.777 41 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 41 T C 1.823 176.617 174.700 0.156 0.000 1.040 41 T CA 1.508 63.683 62.100 0.124 0.000 1.141 41 T CB -0.207 68.738 68.868 0.128 0.000 0.868 41 T HN 0.555 nan 8.240 nan 0.000 0.444 42 E N 0.522 120.807 120.200 0.142 0.000 2.077 42 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 42 E C 2.319 179.015 176.600 0.160 0.000 0.989 42 E CA 1.046 57.538 56.400 0.154 0.000 0.800 42 E CB -0.091 29.691 29.700 0.137 0.000 0.746 42 E HN 0.368 nan 8.360 nan 0.000 0.452 43 E N 1.379 121.648 120.200 0.115 0.000 2.058 43 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 43 E C 1.667 178.321 176.600 0.089 0.000 0.997 43 E CA 1.476 57.928 56.400 0.087 0.000 0.801 43 E CB 0.061 29.798 29.700 0.062 0.000 0.746 43 E HN 0.058 nan 8.360 nan 0.000 0.450 44 K N -1.220 119.237 120.400 0.094 0.000 2.211 44 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 44 K C 1.975 178.613 176.600 0.064 0.000 1.050 44 K CA 1.007 57.333 56.287 0.066 0.000 0.945 44 K CB -0.195 32.341 32.500 0.061 0.000 0.732 44 K HN 0.219 nan 8.250 nan 0.000 0.451 45 Y N 1.527 121.846 120.300 0.032 0.000 2.286 45 Y HA -0.186 4.364 4.550 -0.000 0.000 0.293 45 Y C 2.505 178.420 175.900 0.025 0.000 1.124 45 Y CA 1.353 59.471 58.100 0.030 0.000 1.178 45 Y CB 0.057 38.539 38.460 0.037 0.000 1.010 45 Y HN -0.005 nan 8.280 nan 0.000 0.536 46 Q N 0.820 120.756 119.800 0.227 0.000 2.170 46 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 46 Q C 1.752 177.788 176.000 0.060 0.000 0.976 46 Q CA 2.108 58.002 55.803 0.150 0.000 0.858 46 Q CB -0.150 28.654 28.738 0.109 0.000 0.907 46 Q HN 0.601 nan 8.270 nan 0.000 0.433 47 E N -0.569 119.649 120.200 0.029 0.000 2.046 47 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 47 E C 1.920 178.493 176.600 -0.044 0.000 0.982 47 E CA 0.842 57.240 56.400 -0.003 0.000 0.800 47 E CB -0.225 29.474 29.700 -0.001 0.000 0.756 47 E HN 0.469 nan 8.360 nan 0.000 0.449 48 A N 1.354 124.112 122.820 -0.102 0.000 1.902 48 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 48 A C 2.174 179.664 177.584 -0.157 0.000 1.181 48 A CA 1.014 52.952 52.037 -0.165 0.000 0.623 48 A CB -0.522 18.300 19.000 -0.297 0.000 0.818 48 A HN 0.202 nan 8.150 nan 0.000 0.443 49 L N -0.172 120.958 121.223 -0.156 0.000 2.017 49 L HA -0.065 4.274 4.340 -0.000 0.000 0.208 49 L C 2.736 179.596 176.870 -0.017 0.000 1.073 49 L CA 2.220 57.023 54.840 -0.060 0.000 0.745 49 L CB -0.946 41.153 42.059 0.067 0.000 0.894 49 L HN 0.356 nan 8.230 nan 0.000 0.432 50 A N -0.500 122.317 122.820 -0.004 0.000 1.892 50 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 50 A C 2.256 179.835 177.584 -0.009 0.000 1.188 50 A CA 2.232 54.271 52.037 0.002 0.000 0.631 50 A CB -0.610 18.394 19.000 0.006 0.000 0.822 50 A HN 0.546 nan 8.150 nan 0.000 0.447 51 K N -1.402 118.985 120.400 -0.022 0.000 2.486 51 K HA 0.175 4.495 4.320 -0.000 0.000 0.194 51 K C 1.000 177.585 176.600 -0.025 0.000 1.033 51 K CA 0.459 56.733 56.287 -0.022 0.000 1.004 51 K CB -0.211 32.273 32.500 -0.028 0.000 0.798 51 K HN 0.740 nan 8.250 nan 0.000 0.495 52 G N 2.906 111.688 108.800 -0.031 0.000 2.221 52 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.265 52 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.265 52 G C -0.516 174.360 174.900 -0.041 0.000 1.041 52 G CA 0.269 45.351 45.100 -0.028 0.000 0.807 52 G HN 0.366 nan 8.290 nan 0.000 0.502 53 D N 0.335 120.698 120.400 -0.063 0.000 2.453 53 D HA 0.423 5.063 4.640 -0.000 0.000 0.223 53 D C 1.667 177.913 176.300 -0.089 0.000 1.183 53 D CA -0.066 53.893 54.000 -0.067 0.000 0.933 53 D CB 0.834 41.590 40.800 -0.072 0.000 1.038 53 D HN 0.046 nan 8.370 nan 0.000 0.513 54 V N 3.222 123.101 119.914 -0.059 0.000 2.358 54 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 54 V C 2.486 178.550 176.094 -0.050 0.000 1.047 54 V CA 1.688 63.958 62.300 -0.051 0.000 1.035 54 V CB -0.769 31.041 31.823 -0.020 0.000 0.658 54 V HN 0.524 nan 8.190 nan 0.000 0.452 55 T N 0.637 115.167 114.554 -0.039 0.000 2.665 55 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 55 T C 2.065 176.739 174.700 -0.044 0.000 1.035 55 T CA 1.973 64.055 62.100 -0.030 0.000 1.151 55 T CB -0.465 68.389 68.868 -0.023 0.000 0.862 55 T HN 0.594 nan 8.240 nan 0.000 0.438 56 A N 1.002 123.780 122.820 -0.070 0.000 1.933 56 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 56 A C 2.260 179.760 177.584 -0.140 0.000 1.175 56 A CA 1.572 53.555 52.037 -0.090 0.000 0.628 56 A CB -0.603 18.335 19.000 -0.103 0.000 0.814 56 A HN 0.575 nan 8.150 nan 0.000 0.444 57 Q N -0.578 119.087 119.800 -0.224 0.000 2.084 57 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 57 Q C 2.022 178.013 176.000 -0.015 0.000 0.978 57 Q CA 1.518 57.109 55.803 -0.352 0.000 0.844 57 Q CB -0.295 28.217 28.738 -0.377 0.000 0.898 57 Q HN 0.740 nan 8.270 nan 0.000 0.426 58 I N 0.505 121.077 120.570 0.004 0.000 2.202 58 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 58 I C 2.367 178.515 176.117 0.052 0.000 1.091 58 I CA 0.904 62.234 61.300 0.051 0.000 1.368 58 I CB -0.364 37.653 38.000 0.028 0.000 1.058 58 I HN 0.155 nan 8.210 nan 0.000 0.410 59 A N 0.534 123.368 122.820 0.024 0.000 2.024 59 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 59 A C 2.175 179.790 177.584 0.051 0.000 1.164 59 A CA 1.346 53.399 52.037 0.027 0.000 0.643 59 A CB -0.718 18.287 19.000 0.008 0.000 0.806 59 A HN 0.441 nan 8.150 nan 0.000 0.451 60 L N -0.701 120.568 121.223 0.075 0.000 2.599 60 L HA -0.078 4.262 4.340 -0.000 0.000 0.230 60 L C 2.476 179.448 176.870 0.170 0.000 1.141 60 L CA 0.214 55.132 54.840 0.131 0.000 0.877 60 L CB -0.271 41.895 42.059 0.179 0.000 1.009 60 L HN 0.483 nan 8.230 nan 0.000 0.447 61 Q N 0.276 120.168 119.800 0.153 0.000 2.050 61 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 61 Q C -0.405 175.657 176.000 0.102 0.000 0.980 61 Q CA 1.427 57.307 55.803 0.130 0.000 0.840 61 Q CB -1.081 27.721 28.738 0.107 0.000 0.898 61 Q HN 0.428 nan 8.270 nan 0.000 0.424 62 P HA -0.187 nan 4.420 nan 0.000 0.214 62 P C 1.011 178.387 177.300 0.127 0.000 1.163 62 P CA 1.993 65.145 63.100 0.087 0.000 0.883 62 P CB -0.135 31.593 31.700 0.048 0.000 0.788 63 A N -0.361 122.528 122.820 0.116 0.000 1.933 63 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 63 A C 2.165 179.857 177.584 0.180 0.000 1.175 63 A CA 1.263 53.393 52.037 0.154 0.000 0.628 63 A CB -1.648 17.425 19.000 0.121 0.000 0.814 63 A HN 0.133 nan 8.150 nan 0.000 0.444 64 L N -0.260 121.044 121.223 0.134 0.000 2.027 64 L HA -0.120 4.219 4.340 -0.000 0.000 0.206 64 L C 2.283 179.188 176.870 0.058 0.000 1.074 64 L CA 2.623 57.514 54.840 0.086 0.000 0.745 64 L CB -0.851 41.237 42.059 0.048 0.000 0.898 64 L HN 0.545 nan 8.230 nan 0.000 0.433 65 K N -1.022 119.422 120.400 0.073 0.000 2.057 65 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 65 K C 2.214 178.852 176.600 0.062 0.000 1.050 65 K CA 1.548 57.860 56.287 0.042 0.000 0.935 65 K CB -0.350 32.182 32.500 0.054 0.000 0.715 65 K HN 0.203 nan 8.250 nan 0.000 0.439 66 F N 1.842 121.792 119.950 -0.000 0.000 2.051 66 F HA -0.202 4.324 4.527 -0.000 0.000 0.296 66 F C 1.554 177.332 175.800 -0.036 0.000 1.122 66 F CA 2.223 60.228 58.000 0.008 0.000 1.201 66 F CB -0.273 38.768 39.000 0.068 0.000 0.978 66 F HN 0.136 nan 8.300 nan 0.000 0.472 67 N N -0.171 118.619 118.700 0.150 0.000 2.216 67 N HA -0.028 4.712 4.740 -0.000 0.000 0.183 67 N C 2.027 177.492 175.510 -0.075 0.000 1.017 67 N CA 1.096 54.181 53.050 0.058 0.000 0.861 67 N CB -0.718 37.912 38.487 0.239 0.000 0.986 67 N HN 0.421 nan 8.380 nan 0.000 0.428 68 G N 0.147 108.915 108.800 -0.054 0.000 2.421 68 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 68 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 68 G C 1.575 176.381 174.900 -0.157 0.000 1.171 68 G CA 0.918 45.963 45.100 -0.091 0.000 0.775 68 G HN 0.392 nan 8.290 nan 0.000 0.543 69 G N 0.815 109.487 108.800 -0.214 0.000 2.418 69 G HA2 0.051 4.011 3.960 -0.000 0.000 0.217 69 G HA3 0.051 4.011 3.960 -0.000 0.000 0.217 69 G C 1.802 176.443 174.900 -0.432 0.000 1.158 69 G CA 1.381 46.302 45.100 -0.299 0.000 0.771 69 G HN 0.604 nan 8.290 nan 0.000 0.545 70 G N 0.015 108.439 108.800 -0.627 0.000 2.440 70 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 70 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 70 G C 1.642 176.271 174.900 -0.453 0.000 1.154 70 G CA 1.480 45.995 45.100 -0.976 0.000 0.767 70 G HN 0.557 nan 8.290 nan 0.000 0.552 71 H N 0.693 119.567 119.070 -0.325 0.000 2.357 71 H HA 0.110 4.666 4.556 -0.000 0.000 0.301 71 H C 2.477 177.764 175.328 -0.068 0.000 1.082 71 H CA 1.307 57.345 56.048 -0.017 0.000 1.342 71 H CB -0.217 29.565 29.762 0.033 0.000 1.389 71 H HN 0.362 nan 8.280 nan 0.000 0.511 72 I N 0.123 120.532 120.570 -0.267 0.000 2.163 72 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 72 I C 2.058 177.969 176.117 -0.342 0.000 1.081 72 I CA 1.217 62.320 61.300 -0.328 0.000 1.353 72 I CB -0.316 37.507 38.000 -0.296 0.000 1.054 72 I HN 0.290 nan 8.210 nan 0.000 0.407 73 N N 0.509 118.924 118.700 -0.476 0.000 2.043 73 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 73 N C 1.856 176.986 175.510 -0.633 0.000 1.037 73 N CA 1.769 54.386 53.050 -0.721 0.000 0.851 73 N CB -0.878 36.651 38.487 -1.597 0.000 1.027 73 N HN 0.463 nan 8.380 nan 0.000 0.422 74 H N 0.219 118.966 119.070 -0.538 0.000 2.423 74 H HA 0.124 4.680 4.556 -0.000 0.000 0.297 74 H C 2.133 177.018 175.328 -0.738 0.000 1.075 74 H CA 1.369 56.984 56.048 -0.722 0.000 1.342 74 H CB -0.089 29.113 29.762 -0.932 0.000 1.395 74 H HN 0.129 nan 8.280 nan 0.000 0.530 75 S N -0.137 115.460 115.700 -0.173 0.000 2.382 75 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 75 S C 2.105 176.749 174.600 0.073 0.000 1.027 75 S CA 1.114 59.394 58.200 0.133 0.000 0.991 75 S CB -0.099 63.117 63.200 0.026 0.000 0.823 75 S HN 0.324 nan 8.310 nan 0.000 0.469 76 I N -0.042 120.523 120.570 -0.008 0.000 2.333 76 I HA -0.081 4.089 4.170 -0.000 0.000 0.246 76 I C 2.072 178.269 176.117 0.133 0.000 1.106 76 I CA 0.773 62.128 61.300 0.092 0.000 1.411 76 I CB -0.307 37.790 38.000 0.162 0.000 1.082 76 I HN 0.195 nan 8.210 nan 0.000 0.420 77 F N 1.398 121.257 119.950 -0.152 0.000 2.091 77 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 77 F C 2.108 177.943 175.800 0.059 0.000 1.103 77 F CA 1.486 59.398 58.000 -0.146 0.000 1.228 77 F CB -0.710 38.105 39.000 -0.308 0.000 0.984 77 F HN 0.058 nan 8.300 nan 0.000 0.477 78 W N 0.087 121.483 121.300 0.161 0.000 2.338 78 W HA -0.254 4.406 4.660 -0.000 0.000 0.304 78 W C 2.653 179.233 176.519 0.102 0.000 1.212 78 W CA 1.257 58.664 57.345 0.104 0.000 1.264 78 W CB -1.162 28.400 29.460 0.170 0.000 1.142 78 W HN 0.114 nan 8.180 nan 0.000 0.512 79 T N -2.932 111.805 114.554 0.305 0.000 3.055 79 T HA -0.039 4.311 4.350 -0.000 0.000 0.265 79 T C 1.082 175.849 174.700 0.112 0.000 1.111 79 T CA 1.066 63.291 62.100 0.209 0.000 1.118 79 T CB -0.687 68.280 68.868 0.165 0.000 0.909 79 T HN 0.245 nan 8.240 nan 0.000 0.501 80 N N 0.378 119.101 118.700 0.039 0.000 2.515 80 N HA 0.231 4.971 4.740 -0.000 0.000 0.185 80 N C -0.130 175.274 175.510 -0.177 0.000 1.109 80 N CA 0.052 53.059 53.050 -0.072 0.000 0.903 80 N CB 0.001 38.444 38.487 -0.073 0.000 0.969 80 N HN 0.433 nan 8.380 nan 0.000 0.450 81 L N -0.786 120.364 121.223 -0.121 0.000 2.303 81 L HA 0.565 4.905 4.340 -0.000 0.000 0.266 81 L C -0.247 176.519 176.870 -0.172 0.000 1.011 81 L CA -0.729 53.995 54.840 -0.193 0.000 0.818 81 L CB 2.029 43.948 42.059 -0.234 0.000 1.326 81 L HN -0.231 nan 8.230 nan 0.000 0.435 82 S N 0.085 115.613 115.700 -0.286 0.000 2.570 82 S HA 0.348 4.818 4.470 -0.000 0.000 0.286 82 S C -2.307 172.136 174.600 -0.261 0.000 1.143 82 S CA -0.794 57.231 58.200 -0.291 0.000 0.921 82 S CB 1.866 65.013 63.200 -0.087 0.000 1.108 82 S HN 0.430 nan 8.310 nan 0.000 0.456 83 P HA -0.117 nan 4.420 nan 0.000 0.219 83 P C 0.536 177.813 177.300 -0.039 0.000 1.146 83 P CA 1.221 64.239 63.100 -0.135 0.000 0.808 83 P CB -0.300 31.341 31.700 -0.098 0.000 0.779 84 N N -0.878 117.804 118.700 -0.032 0.000 2.251 84 N HA 0.063 4.803 4.740 -0.000 0.000 0.217 84 N C 1.032 176.558 175.510 0.026 0.000 1.124 84 N CA -0.178 52.879 53.050 0.012 0.000 0.843 84 N CB 0.047 38.547 38.487 0.022 0.000 1.024 84 N HN -0.019 nan 8.380 nan 0.000 0.501 85 G N 0.387 109.187 108.800 -0.001 0.000 2.481 85 G HA2 0.452 4.412 3.960 -0.000 0.000 0.251 85 G HA3 0.452 4.412 3.960 -0.000 0.000 0.251 85 G C 0.491 175.445 174.900 0.090 0.000 1.492 85 G CA 0.410 45.524 45.100 0.024 0.000 1.060 85 G HN 0.516 nan 8.290 nan 0.000 0.553 86 G N -2.844 106.049 108.800 0.155 0.000 2.698 86 G HA2 0.472 4.432 3.960 -0.000 0.000 0.225 86 G HA3 0.472 4.432 3.960 -0.000 0.000 0.225 86 G C 0.959 176.066 174.900 0.345 0.000 1.345 86 G CA 0.458 45.702 45.100 0.240 0.000 0.871 86 G HN 2.760 nan 8.290 nan 0.000 0.540 87 G N -0.978 107.972 108.800 0.249 0.000 2.569 87 G HA2 0.171 4.130 3.960 -0.000 0.000 0.259 87 G HA3 0.171 4.130 3.960 -0.000 0.000 0.259 87 G C -0.097 174.797 174.900 -0.011 0.000 1.263 87 G CA 1.167 46.336 45.100 0.114 0.000 0.928 87 G HN 1.676 nan 8.290 nan 0.000 0.572 88 E N 0.925 120.911 120.200 -0.357 0.000 2.336 88 E HA 0.564 4.914 4.350 -0.000 0.000 0.267 88 E C -2.325 173.757 176.600 -0.863 0.000 0.906 88 E CA -1.608 54.166 56.400 -1.043 0.000 0.781 88 E CB 2.733 31.734 29.700 -1.166 0.000 1.261 88 E HN 0.510 nan 8.360 nan 0.000 0.436 89 P HA 0.245 nan 4.420 nan 0.000 0.277 89 P C -0.851 176.199 177.300 -0.417 0.000 1.271 89 P CA -0.405 62.358 63.100 -0.562 0.000 0.795 89 P CB 1.300 32.665 31.700 -0.558 0.000 1.101 90 K N -1.375 118.889 120.400 -0.227 0.000 2.372 90 K HA 0.524 4.844 4.320 -0.000 0.000 0.251 90 K C 0.510 177.036 176.600 -0.124 0.000 1.055 90 K CA -0.322 55.859 56.287 -0.176 0.000 0.879 90 K CB 1.189 33.618 32.500 -0.117 0.000 1.384 90 K HN 0.788 nan 8.250 nan 0.000 0.465 91 G N 1.246 109.990 108.800 -0.093 0.000 2.614 91 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.303 91 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.303 91 G C 0.879 175.743 174.900 -0.060 0.000 1.270 91 G CA 0.869 45.935 45.100 -0.056 0.000 0.988 91 G HN 0.747 nan 8.290 nan 0.000 0.551 92 E N -0.409 119.782 120.200 -0.014 0.000 2.065 92 E HA -0.177 4.173 4.350 -0.000 0.000 0.201 92 E C 2.641 179.155 176.600 -0.143 0.000 1.016 92 E CA 1.442 57.852 56.400 0.016 0.000 0.818 92 E CB -0.178 29.623 29.700 0.169 0.000 0.749 92 E HN 0.413 nan 8.360 nan 0.000 0.453 93 L N 0.887 121.931 121.223 -0.299 0.000 2.012 93 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 93 L C 2.634 179.281 176.870 -0.372 0.000 1.073 93 L CA 1.030 55.503 54.840 -0.611 0.000 0.748 93 L CB -0.215 41.600 42.059 -0.408 0.000 0.891 93 L HN 0.200 nan 8.230 nan 0.000 0.431 94 L N 0.314 121.373 121.223 -0.274 0.000 2.079 94 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 94 L C 2.447 179.227 176.870 -0.150 0.000 1.081 94 L CA 2.139 56.828 54.840 -0.251 0.000 0.752 94 L CB -0.633 41.267 42.059 -0.266 0.000 0.896 94 L HN 0.380 nan 8.230 nan 0.000 0.433 95 E N -0.443 119.686 120.200 -0.118 0.000 2.031 95 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 95 E C 2.098 178.679 176.600 -0.032 0.000 0.994 95 E CA 1.261 57.628 56.400 -0.056 0.000 0.800 95 E CB -0.270 29.413 29.700 -0.028 0.000 0.752 95 E HN 0.578 nan 8.360 nan 0.000 0.447 96 A N 1.276 124.066 122.820 -0.050 0.000 1.908 96 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 96 A C 2.223 179.821 177.584 0.023 0.000 1.181 96 A CA 1.534 53.578 52.037 0.011 0.000 0.627 96 A CB -0.720 18.290 19.000 0.015 0.000 0.818 96 A HN 0.404 nan 8.150 nan 0.000 0.445 97 I N -0.686 119.879 120.570 -0.009 0.000 2.286 97 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 97 I C 2.424 178.649 176.117 0.180 0.000 1.115 97 I CA 1.586 62.954 61.300 0.113 0.000 1.392 97 I CB -0.260 37.693 38.000 -0.079 0.000 1.065 97 I HN 0.348 nan 8.210 nan 0.000 0.418 98 K N 0.350 120.793 120.400 0.072 0.000 2.031 98 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 98 K C 2.240 178.861 176.600 0.035 0.000 1.049 98 K CA 0.898 57.225 56.287 0.066 0.000 0.939 98 K CB -0.235 32.279 32.500 0.024 0.000 0.717 98 K HN 0.201 nan 8.250 nan 0.000 0.438 99 R N 1.397 121.901 120.500 0.006 0.000 2.083 99 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 99 R C 1.180 177.421 176.300 -0.098 0.000 1.137 99 R CA 2.191 58.276 56.100 -0.025 0.000 0.951 99 R CB -0.066 30.231 30.300 -0.004 0.000 0.851 99 R HN 0.149 nan 8.270 nan 0.000 0.434 100 D N -1.086 119.203 120.400 -0.184 0.000 2.305 100 D HA -0.049 4.591 4.640 -0.000 0.000 0.206 100 D C 0.762 176.618 176.300 -0.741 0.000 0.974 100 D CA 0.959 54.643 54.000 -0.526 0.000 0.871 100 D CB 0.216 40.554 40.800 -0.771 0.000 0.947 100 D HN 0.309 nan 8.370 nan 0.000 0.516 101 F N -0.973 118.982 119.950 0.008 0.000 2.729 101 F HA 0.364 4.891 4.527 -0.000 0.000 0.315 101 F C 1.807 177.623 175.800 0.025 0.000 1.102 101 F CA -0.026 57.996 58.000 0.037 0.000 1.204 101 F CB 1.238 40.306 39.000 0.112 0.000 1.052 101 F HN 0.014 nan 8.300 nan 0.000 0.551 102 G N 0.832 109.704 108.800 0.121 0.000 3.079 102 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.214 102 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.214 102 G C 0.299 175.249 174.900 0.083 0.000 1.335 102 G CA 0.156 45.303 45.100 0.078 0.000 0.822 102 G HN 0.814 nan 8.290 nan 0.000 0.545 103 S N -1.387 114.385 115.700 0.121 0.000 2.636 103 S HA 0.641 5.111 4.470 -0.000 0.000 0.268 103 S C 0.300 174.994 174.600 0.157 0.000 1.159 103 S CA 0.414 58.680 58.200 0.109 0.000 0.815 103 S CB 1.084 64.322 63.200 0.062 0.000 1.130 103 S HN 1.301 nan 8.310 nan 0.000 0.471 104 F N 1.621 121.561 119.950 -0.017 0.000 2.134 104 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 104 F C 1.942 177.719 175.800 -0.038 0.000 1.097 104 F CA 2.285 60.270 58.000 -0.025 0.000 1.264 104 F CB -0.605 38.315 39.000 -0.134 0.000 1.001 104 F HN 0.884 nan 8.300 nan 0.000 0.479 105 D N -0.212 120.116 120.400 -0.120 0.000 2.104 105 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 105 D C 2.183 178.308 176.300 -0.291 0.000 0.994 105 D CA 1.648 55.483 54.000 -0.276 0.000 0.830 105 D CB -0.063 40.660 40.800 -0.129 0.000 0.959 105 D HN 0.233 nan 8.370 nan 0.000 0.452 106 K N -0.777 119.546 120.400 -0.128 0.000 2.063 106 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 106 K C 2.044 178.574 176.600 -0.117 0.000 1.048 106 K CA 1.067 57.307 56.287 -0.077 0.000 0.928 106 K CB -0.362 32.159 32.500 0.036 0.000 0.713 106 K HN 0.226 nan 8.250 nan 0.000 0.442 107 F N 2.479 122.258 119.950 -0.284 0.000 2.069 107 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 107 F C 1.820 177.323 175.800 -0.496 0.000 1.113 107 F CA 1.609 59.321 58.000 -0.480 0.000 1.214 107 F CB -0.273 38.401 39.000 -0.543 0.000 0.978 107 F HN -0.162 nan 8.300 nan 0.000 0.474 108 K N 0.110 119.795 120.400 -1.193 0.000 2.044 108 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 108 K C 2.235 178.399 176.600 -0.727 0.000 1.049 108 K CA 2.104 57.517 56.287 -1.456 0.000 0.927 108 K CB -0.451 31.062 32.500 -1.645 0.000 0.713 108 K HN 0.459 nan 8.250 nan 0.000 0.443 109 E N 0.526 120.420 120.200 -0.510 0.000 2.110 109 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 109 E C 1.792 178.272 176.600 -0.201 0.000 0.988 109 E CA 1.095 57.327 56.400 -0.280 0.000 0.804 109 E CB 0.287 29.864 29.700 -0.204 0.000 0.745 109 E HN 0.101 nan 8.360 nan 0.000 0.458 110 K N 0.414 120.684 120.400 -0.217 0.000 2.025 110 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 110 K C 2.219 178.743 176.600 -0.127 0.000 1.049 110 K CA 0.654 56.875 56.287 -0.111 0.000 0.933 110 K CB -0.594 31.887 32.500 -0.031 0.000 0.714 110 K HN 0.186 nan 8.250 nan 0.000 0.438 111 L N 1.570 122.634 121.223 -0.265 0.000 2.141 111 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 111 L C 2.028 178.840 176.870 -0.097 0.000 1.094 111 L CA 1.817 56.555 54.840 -0.170 0.000 0.763 111 L CB -0.820 41.068 42.059 -0.285 0.000 0.908 111 L HN 0.113 nan 8.230 nan 0.000 0.437 112 T N -0.129 114.390 114.554 -0.058 0.000 2.674 112 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 112 T C 1.931 176.584 174.700 -0.078 0.000 1.039 112 T CA 1.444 63.523 62.100 -0.035 0.000 1.150 112 T CB -0.530 68.344 68.868 0.008 0.000 0.864 112 T HN 0.524 nan 8.240 nan 0.000 0.427 113 A N 1.526 124.304 122.820 -0.071 0.000 1.917 113 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 113 A C 2.626 180.187 177.584 -0.038 0.000 1.182 113 A CA 2.126 54.132 52.037 -0.052 0.000 0.633 113 A CB -1.171 17.806 19.000 -0.039 0.000 0.819 113 A HN 0.528 nan 8.150 nan 0.000 0.448 114 A N -0.776 122.028 122.820 -0.028 0.000 1.933 114 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 114 A C 2.441 180.008 177.584 -0.028 0.000 1.175 114 A CA 2.061 54.096 52.037 -0.003 0.000 0.628 114 A CB -0.737 18.282 19.000 0.031 0.000 0.814 114 A HN 0.479 nan 8.150 nan 0.000 0.444 115 S N -0.471 115.183 115.700 -0.077 0.000 2.357 115 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 115 S C 1.838 176.372 174.600 -0.109 0.000 1.031 115 S CA 1.331 59.456 58.200 -0.125 0.000 0.982 115 S CB -0.437 62.633 63.200 -0.216 0.000 0.853 115 S HN 0.313 nan 8.310 nan 0.000 0.458 116 V N 1.860 121.710 119.914 -0.106 0.000 2.515 116 V HA -0.085 4.035 4.120 -0.000 0.000 0.250 116 V C 2.497 178.562 176.094 -0.048 0.000 1.058 116 V CA 1.717 63.963 62.300 -0.090 0.000 1.064 116 V CB -1.320 30.450 31.823 -0.089 0.000 0.675 116 V HN 0.602 nan 8.190 nan 0.000 0.461 117 G N -0.320 108.459 108.800 -0.035 0.000 2.509 117 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.218 117 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.218 117 G C 0.747 175.648 174.900 0.001 0.000 1.124 117 G CA 0.175 45.268 45.100 -0.011 0.000 0.776 117 G HN 0.389 nan 8.290 nan 0.000 0.547 118 V N 1.299 121.210 119.914 -0.004 0.000 2.450 118 V HA 0.055 4.175 4.120 -0.000 0.000 0.281 118 V C 0.176 176.279 176.094 0.015 0.000 1.019 118 V CA 0.295 62.601 62.300 0.010 0.000 1.062 118 V CB 0.815 32.637 31.823 -0.000 0.000 0.979 118 V HN 0.382 nan 8.190 nan 0.000 0.477 119 Q N 3.998 123.812 119.800 0.024 0.000 2.322 119 Q HA 0.569 4.909 4.340 -0.000 0.000 0.256 119 Q C 0.726 176.743 176.000 0.028 0.000 0.960 119 Q CA 0.578 56.396 55.803 0.024 0.000 0.934 119 Q CB 1.462 30.214 28.738 0.024 0.000 1.200 119 Q HN 1.093 nan 8.270 nan 0.000 0.435 120 G N 1.765 110.579 108.800 0.024 0.000 2.512 120 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.210 120 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.210 120 G C -0.632 174.276 174.900 0.013 0.000 1.295 120 G CA -0.717 44.396 45.100 0.021 0.000 0.934 120 G HN 0.527 nan 8.290 nan 0.000 0.554 121 S N 0.011 115.724 115.700 0.022 0.000 2.601 121 S HA 0.809 5.279 4.470 -0.000 0.000 0.271 121 S C 0.779 175.398 174.600 0.031 0.000 1.305 121 S CA 0.842 59.040 58.200 -0.003 0.000 1.022 121 S CB 1.227 64.455 63.200 0.046 0.000 0.940 121 S HN 2.279 nan 8.310 nan 0.000 0.525 122 G N 0.060 108.834 108.800 -0.043 0.000 2.325 122 G HA2 0.458 4.418 3.960 -0.000 0.000 0.295 122 G HA3 0.458 4.418 3.960 -0.000 0.000 0.295 122 G C -2.648 172.159 174.900 -0.155 0.000 1.274 122 G CA -0.915 44.221 45.100 0.060 0.000 0.857 122 G HN 0.554 nan 8.290 nan 0.000 0.499 123 W N -0.670 120.579 121.300 -0.086 0.000 3.032 123 W HA 0.658 5.318 4.660 -0.000 0.000 0.335 123 W C 0.225 176.628 176.519 -0.195 0.000 1.154 123 W CA -0.297 56.905 57.345 -0.238 0.000 1.204 123 W CB 2.473 31.786 29.460 -0.245 0.000 1.416 123 W HN 0.931 nan 8.180 nan 0.000 0.521 124 G N 1.126 109.827 108.800 -0.165 0.000 2.372 124 G HA2 0.631 4.591 3.960 -0.000 0.000 0.323 124 G HA3 0.631 4.591 3.960 -0.000 0.000 0.323 124 G C -2.068 172.722 174.900 -0.183 0.000 1.152 124 G CA -0.482 44.565 45.100 -0.088 0.000 0.906 124 G HN 0.429 nan 8.290 nan 0.000 0.460 125 W N 1.192 122.557 121.300 0.110 0.000 2.936 125 W HA 0.541 5.201 4.660 -0.000 0.000 0.338 125 W C -0.731 175.894 176.519 0.176 0.000 1.121 125 W CA -0.960 56.464 57.345 0.131 0.000 1.209 125 W CB 2.478 32.001 29.460 0.104 0.000 1.420 125 W HN 0.440 nan 8.180 nan 0.000 0.516 126 L N 3.184 124.723 121.223 0.528 0.000 2.276 126 L HA 0.910 5.250 4.340 -0.000 0.000 0.286 126 L C -0.149 176.998 176.870 0.462 0.000 1.024 126 L CA -0.052 55.078 54.840 0.482 0.000 0.826 126 L CB 0.375 42.740 42.059 0.510 0.000 1.211 126 L HN 0.451 nan 8.230 nan 0.000 0.422 127 G N 3.207 112.247 108.800 0.399 0.000 2.788 127 G HA2 0.553 4.513 3.960 -0.000 0.000 0.293 127 G HA3 0.553 4.513 3.960 -0.000 0.000 0.293 127 G C -1.854 173.280 174.900 0.390 0.000 1.305 127 G CA -0.561 44.732 45.100 0.322 0.000 1.005 127 G HN 0.454 nan 8.290 nan 0.000 0.496 128 F N 1.126 121.173 119.950 0.161 0.000 2.493 128 F HA 0.482 5.009 4.527 -0.000 0.000 0.329 128 F C -0.241 175.612 175.800 0.088 0.000 1.126 128 F CA -1.429 56.668 58.000 0.161 0.000 0.937 128 F CB 1.928 41.007 39.000 0.130 0.000 1.146 128 F HN 0.328 nan 8.300 nan 0.000 0.442 129 N N 6.254 124.615 118.700 -0.564 0.000 2.415 129 N HA 0.107 4.847 4.740 -0.000 0.000 0.246 129 N C 0.765 175.790 175.510 -0.808 0.000 1.078 129 N CA 0.187 52.946 53.050 -0.486 0.000 0.942 129 N CB 0.975 39.258 38.487 -0.340 0.000 1.140 129 N HN 0.807 nan 8.380 nan 0.000 0.501 130 K N 2.250 122.401 120.400 -0.415 0.000 2.057 130 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 130 K C 1.385 177.857 176.600 -0.213 0.000 1.049 130 K CA 1.135 57.293 56.287 -0.215 0.000 0.931 130 K CB 0.200 32.699 32.500 -0.002 0.000 0.714 130 K HN 0.652 nan 8.250 nan 0.000 0.440 131 E N 0.640 120.713 120.200 -0.210 0.000 2.028 131 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 131 E C 1.877 178.333 176.600 -0.241 0.000 0.988 131 E CA 0.954 57.250 56.400 -0.174 0.000 0.799 131 E CB 0.207 29.825 29.700 -0.137 0.000 0.755 131 E HN 0.043 nan 8.360 nan 0.000 0.447 132 R N -0.406 119.861 120.500 -0.389 0.000 2.276 132 R HA 0.023 4.363 4.340 -0.000 0.000 0.203 132 R C 1.172 177.121 176.300 -0.585 0.000 1.017 132 R CA 0.840 56.613 56.100 -0.546 0.000 1.010 132 R CB -0.382 29.356 30.300 -0.937 0.000 0.900 132 R HN 0.431 nan 8.270 nan 0.000 0.469 133 G N 2.406 110.880 108.800 -0.544 0.000 2.273 133 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.280 133 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.280 133 G C -0.056 174.710 174.900 -0.225 0.000 1.047 133 G CA 1.085 45.981 45.100 -0.340 0.000 0.869 133 G HN 0.722 nan 8.290 nan 0.000 0.502 134 H N -3.095 115.742 119.070 -0.388 0.000 2.990 134 H HA 0.685 5.241 4.556 -0.000 0.000 0.343 134 H C -0.097 175.168 175.328 -0.104 0.000 1.270 134 H CA -1.560 54.422 56.048 -0.108 0.000 1.118 134 H CB 1.132 30.841 29.762 -0.088 0.000 1.861 134 H HN 0.111 nan 8.280 nan 0.000 0.544 135 L N 0.804 122.229 121.223 0.338 0.000 2.464 135 L HA 0.254 4.594 4.340 -0.000 0.000 0.264 135 L C 0.068 177.094 176.870 0.260 0.000 1.199 135 L CA 0.114 55.186 54.840 0.386 0.000 0.818 135 L CB 0.895 43.228 42.059 0.457 0.000 1.102 135 L HN 0.623 nan 8.230 nan 0.000 0.473 136 Q N 1.356 121.397 119.800 0.401 0.000 2.386 136 Q HA 0.483 4.823 4.340 -0.000 0.000 0.274 136 Q C -1.683 174.572 176.000 0.425 0.000 1.011 136 Q CA -0.560 55.448 55.803 0.343 0.000 0.867 136 Q CB 2.551 31.421 28.738 0.221 0.000 1.409 136 Q HN 0.514 nan 8.270 nan 0.000 0.395 137 I N 1.986 122.808 120.570 0.420 0.000 2.437 137 I HA 0.833 5.003 4.170 -0.000 0.000 0.298 137 I C -0.434 175.836 176.117 0.256 0.000 0.984 137 I CA -0.493 61.017 61.300 0.348 0.000 1.214 137 I CB 1.807 39.998 38.000 0.318 0.000 1.365 137 I HN 0.721 nan 8.210 nan 0.000 0.469 138 A N 4.452 127.428 122.820 0.259 0.000 2.604 138 A HA 0.872 5.192 4.320 -0.000 0.000 0.295 138 A C -1.452 176.287 177.584 0.259 0.000 1.067 138 A CA -0.566 51.601 52.037 0.216 0.000 0.683 138 A CB 1.645 20.752 19.000 0.177 0.000 1.281 138 A HN 0.754 nan 8.150 nan 0.000 0.407 139 A N 0.249 123.190 122.820 0.202 0.000 2.342 139 A HA 0.677 4.997 4.320 -0.000 0.000 0.323 139 A C -0.487 177.227 177.584 0.217 0.000 1.125 139 A CA -0.400 51.763 52.037 0.211 0.000 0.785 139 A CB 0.593 19.669 19.000 0.125 0.000 1.221 139 A HN 1.316 nan 8.150 nan 0.000 0.463 140 C N 3.728 123.204 119.300 0.294 0.000 2.417 140 C HA 0.747 5.207 4.460 -0.000 0.000 0.324 140 C C -2.285 172.844 174.990 0.231 0.000 1.240 140 C CA -1.012 58.147 59.018 0.235 0.000 1.632 140 C CB 1.569 29.455 27.740 0.243 0.000 2.241 140 C HN 0.759 nan 8.230 nan 0.000 0.499 141 P HA 0.187 nan 4.420 nan 0.000 0.277 141 P C 0.060 177.483 177.300 0.204 0.000 1.240 141 P CA 0.446 63.642 63.100 0.161 0.000 0.798 141 P CB 0.651 32.421 31.700 0.116 0.000 0.979 142 N N 1.227 120.059 118.700 0.220 0.000 1.194 142 N HA -0.235 4.505 4.740 -0.000 0.000 0.131 142 N C 0.830 176.525 175.510 0.309 0.000 0.688 142 N CA 1.294 54.515 53.050 0.284 0.000 0.927 142 N CB -1.369 37.318 38.487 0.333 0.000 1.224 142 N HN 0.577 nan 8.380 nan 0.000 0.529 143 Q N 1.549 121.446 119.800 0.161 0.000 2.179 143 Q HA 0.238 4.578 4.340 -0.000 0.000 0.213 143 Q C -0.923 174.989 176.000 -0.146 0.000 0.833 143 Q CA 0.052 55.809 55.803 -0.076 0.000 0.990 143 Q CB -0.170 28.269 28.738 -0.498 0.000 1.132 143 Q HN 0.425 nan 8.270 nan 0.000 0.493 144 D N 4.067 124.458 120.400 -0.014 0.000 2.520 144 D HA 0.001 4.641 4.640 -0.000 0.000 0.243 144 D C -2.092 174.116 176.300 -0.152 0.000 1.160 144 D CA -0.584 53.385 54.000 -0.051 0.000 0.877 144 D CB 0.576 41.385 40.800 0.014 0.000 1.150 144 D HN 0.115 nan 8.370 nan 0.000 0.494 145 P HA -0.016 nan 4.420 nan 0.000 0.275 145 P C 0.783 177.860 177.300 -0.371 0.000 1.228 145 P CA -0.624 62.268 63.100 -0.347 0.000 0.786 145 P CB 1.225 32.738 31.700 -0.311 0.000 0.927 146 L N 3.364 124.206 121.223 -0.635 0.000 1.961 146 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 146 L C 2.805 179.443 176.870 -0.386 0.000 1.072 146 L CA 2.082 56.538 54.840 -0.639 0.000 0.749 146 L CB -1.373 39.973 42.059 -1.188 0.000 0.889 146 L HN 0.454 nan 8.230 nan 0.000 0.432 147 Q N -0.970 118.600 119.800 -0.383 0.000 2.096 147 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 147 Q C 1.999 177.895 176.000 -0.173 0.000 0.982 147 Q CA 1.793 57.456 55.803 -0.233 0.000 0.850 147 Q CB -0.540 28.075 28.738 -0.206 0.000 0.901 147 Q HN 0.696 nan 8.270 nan 0.000 0.422 148 G N -0.493 108.197 108.800 -0.184 0.000 2.422 148 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 148 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 148 G C 1.386 176.223 174.900 -0.105 0.000 1.146 148 G CA 1.464 46.484 45.100 -0.133 0.000 0.769 148 G HN 0.567 nan 8.290 nan 0.000 0.547 149 T N -3.253 111.232 114.554 -0.115 0.000 3.001 149 T HA 0.137 4.487 4.350 -0.000 0.000 0.251 149 T C 1.917 176.578 174.700 -0.064 0.000 1.040 149 T CA 1.448 63.502 62.100 -0.076 0.000 0.985 149 T CB 0.335 69.166 68.868 -0.060 0.000 1.011 149 T HN 0.336 nan 8.240 nan 0.000 0.509 150 T N -3.402 111.100 114.554 -0.086 0.000 2.966 150 T HA 0.524 4.874 4.350 -0.000 0.000 0.254 150 T C 1.952 176.615 174.700 -0.062 0.000 0.961 150 T CA 0.853 62.916 62.100 -0.062 0.000 0.915 150 T CB 0.046 68.880 68.868 -0.057 0.000 1.186 150 T HN 0.897 nan 8.240 nan 0.000 0.505 151 G N 1.704 110.454 108.800 -0.083 0.000 2.241 151 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 151 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 151 G C -0.025 174.832 174.900 -0.071 0.000 0.998 151 G CA 0.075 45.132 45.100 -0.072 0.000 0.621 151 G HN 0.658 nan 8.290 nan 0.000 0.519 152 L N 1.999 123.176 121.223 -0.076 0.000 2.426 152 L HA 0.343 4.683 4.340 -0.000 0.000 0.271 152 L C 0.845 177.676 176.870 -0.063 0.000 1.169 152 L CA -0.756 54.055 54.840 -0.048 0.000 0.836 152 L CB 0.488 42.533 42.059 -0.023 0.000 1.112 152 L HN 0.017 nan 8.230 nan 0.000 0.465 153 I N 4.810 125.399 120.570 0.031 0.000 2.337 153 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 153 I C -1.851 174.280 176.117 0.023 0.000 1.046 153 I CA -2.543 58.775 61.300 0.029 0.000 1.324 153 I CB 0.503 38.586 38.000 0.138 0.000 1.409 153 I HN 0.298 nan 8.210 nan 0.000 0.494 154 P HA 0.147 nan 4.420 nan 0.000 0.267 154 P C 0.187 177.575 177.300 0.146 0.000 1.205 154 P CA 0.040 63.064 63.100 -0.125 0.000 0.765 154 P CB 1.576 32.932 31.700 -0.573 0.000 0.828 155 L N 2.313 123.726 121.223 0.315 0.000 2.519 155 L HA 0.302 4.642 4.340 -0.000 0.000 0.194 155 L C 0.686 177.750 176.870 0.323 0.000 1.072 155 L CA 0.288 55.312 54.840 0.306 0.000 0.845 155 L CB 0.019 42.283 42.059 0.342 0.000 1.138 155 L HN 0.264 nan 8.230 nan 0.000 0.487 156 L N 0.385 121.846 121.223 0.398 0.000 2.438 156 L HA 0.783 5.123 4.340 -0.000 0.000 0.270 156 L C -0.636 176.343 176.870 0.182 0.000 0.972 156 L CA -0.262 54.721 54.840 0.239 0.000 0.831 156 L CB 1.675 43.807 42.059 0.122 0.000 1.273 156 L HN -0.038 nan 8.230 nan 0.000 0.405 157 G N 5.186 113.892 108.800 -0.156 0.000 2.448 157 G HA2 0.706 4.666 3.960 -0.000 0.000 0.324 157 G HA3 0.706 4.666 3.960 -0.000 0.000 0.324 157 G C -1.310 173.360 174.900 -0.384 0.000 1.203 157 G CA -0.508 44.043 45.100 -0.915 0.000 0.954 157 G HN 0.590 nan 8.290 nan 0.000 0.480 158 I N 1.709 121.957 120.570 -0.537 0.000 2.439 158 I HA 0.168 4.338 4.170 -0.000 0.000 0.285 158 I C -1.059 174.538 176.117 -0.866 0.000 1.021 158 I CA -0.765 60.233 61.300 -0.504 0.000 1.091 158 I CB 2.100 39.802 38.000 -0.495 0.000 1.242 158 I HN 0.343 nan 8.210 nan 0.000 0.439 159 D N 5.909 125.437 120.400 -1.453 0.000 2.343 159 D HA 0.174 4.814 4.640 -0.000 0.000 0.255 159 D C 0.602 176.406 176.300 -0.826 0.000 1.187 159 D CA -0.055 52.770 54.000 -1.958 0.000 0.875 159 D CB 1.559 40.987 40.800 -2.287 0.000 1.136 159 D HN 0.339 nan 8.370 nan 0.000 0.469 160 V N 1.576 121.071 119.914 -0.698 0.000 3.176 160 V HA 0.552 4.672 4.120 -0.000 0.000 0.332 160 V C 0.781 176.767 176.094 -0.179 0.000 1.414 160 V CA -0.348 61.830 62.300 -0.204 0.000 1.133 160 V CB -0.418 31.319 31.823 -0.145 0.000 1.088 160 V HN 0.534 nan 8.190 nan 0.000 0.473 161 A N 0.610 123.132 122.820 -0.497 0.000 2.445 161 A HA 0.341 4.661 4.320 -0.000 0.000 0.242 161 A C 1.184 178.374 177.584 -0.657 0.000 1.075 161 A CA 0.212 51.924 52.037 -0.542 0.000 0.777 161 A CB 0.150 18.658 19.000 -0.819 0.000 1.013 161 A HN 0.579 nan 8.150 nan 0.000 0.493 162 E N 0.401 120.244 120.200 -0.595 0.000 2.204 162 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 162 E C 1.364 177.514 176.600 -0.749 0.000 0.990 162 E CA 1.421 57.330 56.400 -0.818 0.000 0.821 162 E CB -0.271 29.113 29.700 -0.527 0.000 0.750 162 E HN 0.959 nan 8.360 nan 0.000 0.477 163 H N -0.803 117.979 119.070 -0.479 0.000 2.545 163 H HA 0.177 4.733 4.556 -0.000 0.000 0.282 163 H C 1.632 176.592 175.328 -0.613 0.000 1.020 163 H CA 0.715 56.480 56.048 -0.471 0.000 1.243 163 H CB 0.076 29.479 29.762 -0.599 0.000 1.377 163 H HN 0.096 nan 8.280 nan 0.000 0.581 164 A N 0.551 122.975 122.820 -0.660 0.000 2.218 164 A HA 0.040 4.360 4.320 -0.000 0.000 0.209 164 A C 1.206 178.513 177.584 -0.463 0.000 1.168 164 A CA 0.540 52.242 52.037 -0.558 0.000 0.804 164 A CB -0.485 18.226 19.000 -0.481 0.000 0.834 164 A HN 0.774 nan 8.150 nan 0.000 0.482 165 Y N -7.856 112.158 120.300 -0.476 0.000 2.730 165 Y HA 0.257 4.807 4.550 -0.000 0.000 0.298 165 Y C 1.321 177.154 175.900 -0.112 0.000 0.948 165 Y CA -0.375 57.483 58.100 -0.402 0.000 1.127 165 Y CB -0.295 37.608 38.460 -0.928 0.000 1.437 165 Y HN -0.035 nan 8.280 nan 0.000 0.589 166 Y N 2.061 122.005 120.300 -0.594 0.000 2.207 166 Y HA -0.182 4.368 4.550 -0.000 0.000 0.287 166 Y C 2.010 177.846 175.900 -0.108 0.000 1.156 166 Y CA 2.340 60.261 58.100 -0.298 0.000 1.182 166 Y CB -0.125 38.111 38.460 -0.374 0.000 0.979 166 Y HN 0.278 nan 8.280 nan 0.000 0.521 167 L N -0.492 120.716 121.223 -0.026 0.000 2.131 167 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 167 L C 2.468 179.255 176.870 -0.138 0.000 1.092 167 L CA 1.808 56.619 54.840 -0.048 0.000 0.759 167 L CB -0.387 41.658 42.059 -0.023 0.000 0.903 167 L HN 0.323 nan 8.230 nan 0.000 0.435 168 Q N -0.954 118.733 119.800 -0.187 0.000 2.274 168 Q HA -0.077 4.263 4.340 -0.000 0.000 0.198 168 Q C 1.577 177.297 176.000 -0.467 0.000 0.955 168 Q CA 0.753 56.332 55.803 -0.373 0.000 0.859 168 Q CB 0.133 28.552 28.738 -0.533 0.000 0.956 168 Q HN 0.462 nan 8.270 nan 0.000 0.516 169 Y N 0.492 120.779 120.300 -0.023 0.000 2.457 169 Y HA 0.192 4.742 4.550 -0.000 0.000 0.263 169 Y C 0.394 176.224 175.900 -0.117 0.000 1.164 169 Y CA -0.416 57.674 58.100 -0.016 0.000 1.274 169 Y CB 0.530 39.029 38.460 0.065 0.000 1.097 169 Y HN 0.030 nan 8.280 nan 0.000 0.523 170 K N 0.420 120.657 120.400 -0.272 0.000 1.987 170 K HA -0.332 3.988 4.320 -0.000 0.000 0.206 170 K C 1.083 177.418 176.600 -0.442 0.000 1.587 170 K CA 1.702 57.501 56.287 -0.814 0.000 0.589 170 K CB -1.252 30.983 32.500 -0.442 0.000 0.682 170 K HN 0.443 nan 8.250 nan 0.000 0.876 171 N N 0.753 119.346 118.700 -0.178 0.000 2.381 171 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 171 N C 0.247 175.846 175.510 0.148 0.000 1.025 171 N CA 1.354 54.519 53.050 0.191 0.000 0.888 171 N CB -0.177 38.419 38.487 0.182 0.000 0.965 171 N HN 0.204 nan 8.380 nan 0.000 0.438 172 V N 2.416 122.374 119.914 0.072 0.000 2.070 172 V HA 0.080 4.200 4.120 -0.000 0.000 0.239 172 V C 1.930 177.982 176.094 -0.070 0.000 1.472 172 V CA -0.112 62.202 62.300 0.023 0.000 1.453 172 V CB -0.865 30.979 31.823 0.035 0.000 1.503 172 V HN 0.275 nan 8.190 nan 0.000 0.501 173 R N 3.734 124.136 120.500 -0.164 0.000 2.105 173 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 173 R C -0.553 175.541 176.300 -0.343 0.000 1.135 173 R CA 1.687 57.496 56.100 -0.484 0.000 0.967 173 R CB -0.706 29.342 30.300 -0.420 0.000 0.861 173 R HN 0.488 nan 8.270 nan 0.000 0.442 174 P HA -0.129 nan 4.420 nan 0.000 0.218 174 P C 0.306 177.476 177.300 -0.218 0.000 1.148 174 P CA 1.306 64.295 63.100 -0.185 0.000 0.822 174 P CB -0.026 31.608 31.700 -0.110 0.000 0.784 175 D N -1.961 118.311 120.400 -0.214 0.000 2.144 175 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 175 D C 1.840 177.761 176.300 -0.633 0.000 0.984 175 D CA 1.079 54.927 54.000 -0.254 0.000 0.834 175 D CB -0.804 39.964 40.800 -0.054 0.000 0.955 175 D HN 0.311 nan 8.370 nan 0.000 0.465 176 Y N 0.989 120.697 120.300 -0.987 0.000 2.200 176 Y HA -0.181 4.369 4.550 -0.000 0.000 0.290 176 Y C 2.123 177.659 175.900 -0.607 0.000 1.137 176 Y CA 0.908 58.317 58.100 -1.151 0.000 1.163 176 Y CB -0.053 37.904 38.460 -0.839 0.000 0.988 176 Y HN -0.141 nan 8.280 nan 0.000 0.518 177 L N 1.387 122.170 121.223 -0.732 0.000 2.046 177 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 177 L C 2.469 179.121 176.870 -0.363 0.000 1.077 177 L CA 2.120 56.548 54.840 -0.685 0.000 0.747 177 L CB -1.249 40.560 42.059 -0.416 0.000 0.896 177 L HN 0.362 nan 8.230 nan 0.000 0.432 178 K N -0.078 120.215 120.400 -0.178 0.000 2.063 178 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 178 K C 2.028 178.636 176.600 0.014 0.000 1.048 178 K CA 1.671 57.969 56.287 0.019 0.000 0.928 178 K CB 0.075 32.554 32.500 -0.034 0.000 0.713 178 K HN 0.248 nan 8.250 nan 0.000 0.442 179 A N 1.491 124.238 122.820 -0.122 0.000 1.873 179 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 179 A C 2.141 179.635 177.584 -0.149 0.000 1.186 179 A CA 1.354 53.371 52.037 -0.033 0.000 0.616 179 A CB -0.604 18.456 19.000 0.099 0.000 0.823 179 A HN 0.482 nan 8.150 nan 0.000 0.442 180 I N -1.543 118.842 120.570 -0.309 0.000 2.399 180 I HA -0.289 3.881 4.170 -0.000 0.000 0.254 180 I C 1.993 177.896 176.117 -0.357 0.000 1.146 180 I CA 1.244 62.321 61.300 -0.372 0.000 1.412 180 I CB -0.114 37.508 38.000 -0.631 0.000 1.076 180 I HN 0.615 nan 8.210 nan 0.000 0.432 181 W N 0.864 122.036 121.300 -0.213 0.000 2.468 181 W HA -0.155 4.505 4.660 0.000 0.000 0.262 181 W C 2.146 178.610 176.519 -0.091 0.000 1.241 181 W CA 0.373 57.653 57.345 -0.108 0.000 1.232 181 W CB -0.507 28.912 29.460 -0.068 0.000 1.124 181 W HN 0.187 nan 8.180 nan 0.000 0.597 182 N N 0.035 118.691 118.700 -0.073 0.000 2.457 182 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 182 N C 1.352 176.744 175.510 -0.197 0.000 1.050 182 N CA 1.601 54.504 53.050 -0.245 0.000 0.906 182 N CB -0.068 37.899 38.487 -0.867 0.000 0.968 182 N HN 0.243 nan 8.380 nan 0.000 0.445 183 V N -2.270 117.538 119.914 -0.176 0.000 3.346 183 V HA 0.317 4.437 4.120 -0.000 0.000 0.309 183 V C 0.508 176.499 176.094 -0.171 0.000 1.457 183 V CA -0.512 61.709 62.300 -0.131 0.000 1.069 183 V CB 0.037 31.795 31.823 -0.108 0.000 0.944 183 V HN -0.156 nan 8.190 nan 0.000 0.449 184 I N 3.281 123.737 120.570 -0.191 0.000 2.683 184 I HA 0.126 4.296 4.170 -0.000 0.000 0.286 184 I C 0.605 176.498 176.117 -0.373 0.000 1.175 184 I CA 0.717 61.786 61.300 -0.385 0.000 1.429 184 I CB 0.040 37.678 38.000 -0.602 0.000 1.371 184 I HN 0.313 nan 8.210 nan 0.000 0.569 185 N N 6.436 124.933 118.700 -0.338 0.000 2.868 185 N HA 0.048 4.788 4.740 -0.000 0.000 0.252 185 N C 0.601 176.026 175.510 -0.143 0.000 1.130 185 N CA -0.279 52.675 53.050 -0.161 0.000 1.026 185 N CB 0.000 38.447 38.487 -0.068 0.000 1.335 185 N HN 0.438 nan 8.380 nan 0.000 0.516 186 W N 1.042 122.389 121.300 0.078 0.000 2.468 186 W HA -0.021 4.639 4.660 -0.000 0.000 0.262 186 W C 1.976 178.528 176.519 0.055 0.000 1.241 186 W CA 0.012 57.404 57.345 0.078 0.000 1.232 186 W CB 0.282 29.775 29.460 0.055 0.000 1.124 186 W HN 0.551 nan 8.180 nan 0.000 0.597 187 E N 0.781 121.109 120.200 0.213 0.000 2.072 187 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 187 E C 2.150 178.829 176.600 0.132 0.000 0.985 187 E CA 1.101 57.592 56.400 0.151 0.000 0.801 187 E CB -0.435 29.329 29.700 0.107 0.000 0.750 187 E HN 0.250 nan 8.360 nan 0.000 0.452 188 N N 0.481 119.245 118.700 0.106 0.000 2.188 188 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 188 N C 1.921 177.502 175.510 0.118 0.000 1.018 188 N CA 1.101 54.208 53.050 0.095 0.000 0.858 188 N CB 0.108 38.639 38.487 0.073 0.000 0.989 188 N HN 0.042 nan 8.380 nan 0.000 0.426 189 V N 0.984 120.978 119.914 0.132 0.000 2.358 189 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 189 V C 2.397 178.638 176.094 0.246 0.000 1.047 189 V CA 1.916 64.331 62.300 0.191 0.000 1.035 189 V CB -1.018 30.940 31.823 0.226 0.000 0.658 189 V HN 0.373 nan 8.190 nan 0.000 0.452 190 T N -0.416 114.286 114.554 0.247 0.000 2.720 190 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 190 T C 1.826 176.646 174.700 0.200 0.000 1.037 190 T CA 1.778 64.007 62.100 0.215 0.000 1.144 190 T CB -0.227 68.739 68.868 0.163 0.000 0.864 190 T HN 0.588 nan 8.240 nan 0.000 0.444 191 E N 0.639 120.928 120.200 0.147 0.000 2.051 191 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 191 E C 2.587 179.239 176.600 0.087 0.000 0.991 191 E CA 0.886 57.347 56.400 0.102 0.000 0.799 191 E CB -0.069 29.681 29.700 0.083 0.000 0.748 191 E HN 0.378 nan 8.360 nan 0.000 0.449 192 R N -0.335 120.232 120.500 0.112 0.000 2.096 192 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 192 R C 2.292 178.628 176.300 0.061 0.000 1.127 192 R CA 1.424 57.577 56.100 0.088 0.000 0.968 192 R CB -0.383 29.991 30.300 0.123 0.000 0.861 192 R HN 0.299 nan 8.270 nan 0.000 0.440 193 Y N 1.022 121.313 120.300 -0.015 0.000 2.114 193 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 193 Y C 2.224 178.009 175.900 -0.192 0.000 1.143 193 Y CA 1.517 59.552 58.100 -0.109 0.000 1.135 193 Y CB -0.008 38.432 38.460 -0.033 0.000 0.980 193 Y HN -0.107 nan 8.280 nan 0.000 0.499 194 M N 0.333 119.878 119.600 -0.092 0.000 2.202 194 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 194 M C 2.398 178.571 176.300 -0.212 0.000 1.063 194 M CA 1.492 56.685 55.300 -0.179 0.000 1.097 194 M CB -1.828 30.774 32.600 0.003 0.000 1.382 194 M HN 0.535 nan 8.290 nan 0.000 0.413 195 A N 0.123 122.855 122.820 -0.147 0.000 1.930 195 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 195 A C 1.765 179.243 177.584 -0.176 0.000 1.175 195 A CA 1.537 53.504 52.037 -0.117 0.000 0.627 195 A CB -0.919 18.047 19.000 -0.057 0.000 0.815 195 A HN 0.711 nan 8.150 nan 0.000 0.443 196 C N -0.945 118.182 119.300 -0.288 0.000 2.534 196 C HA 0.573 5.033 4.460 -0.000 0.000 0.435 196 C C 0.124 174.787 174.990 -0.546 0.000 1.329 196 C CA -1.180 57.651 59.018 -0.313 0.000 1.675 196 C CB -1.254 26.352 27.740 -0.222 0.000 2.384 196 C HN 0.151 nan 8.230 nan 0.000 0.605 197 K N 1.982 122.139 120.400 -0.405 0.000 2.499 197 K HA 0.507 4.827 4.320 -0.000 0.000 0.215 197 K C -0.496 176.010 176.600 -0.157 0.000 1.041 197 K CA 0.261 56.325 56.287 -0.372 0.000 1.031 197 K CB 0.919 33.188 32.500 -0.385 0.000 1.479 197 K HN 0.540 nan 8.250 nan 0.000 0.518 198 K N 0.000 120.357 120.400 -0.072 0.000 2.780 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 198 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 198 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543