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 2qka_1_C DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKANGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMAC 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 0.000 176.389 176.600 -0.351 0.000 0.988 1 K CA 0.000 56.154 56.287 -0.222 0.000 0.838 1 K CB 0.000 32.337 32.500 -0.272 0.000 1.064 2 H N 1.775 120.830 119.070 -0.024 0.000 2.524 2 H HA 0.522 5.078 4.556 0.000 0.000 0.353 2 H C -0.501 174.775 175.328 -0.086 0.000 1.136 2 H CA -0.216 55.801 56.048 -0.051 0.000 1.193 2 H CB 2.177 31.849 29.762 -0.150 0.000 1.558 2 H HN 0.331 nan 8.280 nan 0.000 0.515 3 S N 1.872 117.612 115.700 0.066 0.000 2.599 3 S HA 0.365 4.835 4.470 0.000 0.000 0.287 3 S C -0.716 173.905 174.600 0.036 0.000 1.105 3 S CA -1.035 57.176 58.200 0.019 0.000 0.899 3 S CB 2.139 65.358 63.200 0.031 0.000 1.100 3 S HN 0.361 nan 8.310 nan 0.000 0.482 4 L N 3.355 124.555 121.223 -0.038 0.000 2.369 4 L HA 0.451 4.791 4.340 0.000 0.000 0.279 4 L C -2.129 174.756 176.870 0.025 0.000 1.108 4 L CA -1.260 53.518 54.840 -0.103 0.000 0.852 4 L CB -0.056 41.875 42.059 -0.213 0.000 1.169 4 L HN 0.574 nan 8.230 nan 0.000 0.452 5 P HA 0.144 nan 4.420 nan 0.000 0.275 5 P C -1.054 176.346 177.300 0.167 0.000 1.228 5 P CA -0.424 62.781 63.100 0.176 0.000 0.786 5 P CB 0.769 32.632 31.700 0.271 0.000 0.927 6 D N 1.300 121.732 120.400 0.054 0.000 2.372 6 D HA 0.142 4.782 4.640 0.000 0.000 0.243 6 D C 0.303 176.462 176.300 -0.236 0.000 1.121 6 D CA -0.015 53.952 54.000 -0.055 0.000 0.898 6 D CB 0.709 41.458 40.800 -0.085 0.000 1.202 6 D HN 0.172 nan 8.370 nan 0.000 0.428 7 L N 3.731 124.621 121.223 -0.556 0.000 2.426 7 L HA 0.152 4.492 4.340 0.000 0.000 0.271 7 L C -1.212 175.259 176.870 -0.665 0.000 1.169 7 L CA -1.028 53.318 54.840 -0.825 0.000 0.836 7 L CB 0.537 41.910 42.059 -1.143 0.000 1.112 7 L HN 0.276 nan 8.230 nan 0.000 0.465 8 P HA 0.015 nan 4.420 nan 0.000 0.249 8 P C -1.378 175.724 177.300 -0.329 0.000 1.241 8 P CA 0.553 63.405 63.100 -0.414 0.000 0.781 8 P CB -0.082 31.496 31.700 -0.203 0.000 1.088 9 Y N -3.228 116.979 120.300 -0.155 0.000 2.725 9 Y HA 0.572 5.123 4.550 0.000 0.000 0.333 9 Y C -0.739 175.029 175.900 -0.220 0.000 1.242 9 Y CA -2.315 55.701 58.100 -0.139 0.000 1.059 9 Y CB -0.317 38.094 38.460 -0.081 0.000 1.306 9 Y HN -0.340 nan 8.280 nan 0.000 0.454 10 D N -0.187 120.259 120.400 0.077 0.000 2.372 10 D HA 0.114 4.754 4.640 0.000 0.000 0.243 10 D C 0.371 176.709 176.300 0.063 0.000 1.121 10 D CA 0.052 54.023 54.000 -0.048 0.000 0.898 10 D CB 0.534 41.334 40.800 0.000 0.000 1.202 10 D HN 0.503 nan 8.370 nan 0.000 0.428 11 Y N 1.345 121.670 120.300 0.042 0.000 2.241 11 Y HA -0.000 4.550 4.550 0.000 0.000 0.286 11 Y C 2.357 178.297 175.900 0.068 0.000 1.166 11 Y CA 1.481 59.610 58.100 0.049 0.000 1.203 11 Y CB -0.399 38.073 38.460 0.020 0.000 0.977 11 Y HN 0.558 nan 8.280 nan 0.000 0.529 12 G N -1.605 107.312 108.800 0.196 0.000 3.189 12 G HA2 0.220 4.180 3.960 0.000 0.000 0.225 12 G HA3 0.220 4.180 3.960 0.000 0.000 0.225 12 G C 1.687 176.630 174.900 0.071 0.000 1.159 12 G CA 0.419 45.590 45.100 0.118 0.000 0.763 12 G HN 0.391 nan 8.290 nan 0.000 0.549 13 A N 0.508 123.369 122.820 0.067 0.000 2.070 13 A HA 0.143 4.464 4.320 0.000 0.000 0.220 13 A C 1.984 179.539 177.584 -0.049 0.000 1.159 13 A CA 0.650 52.687 52.037 0.001 0.000 0.656 13 A CB -0.164 18.829 19.000 -0.011 0.000 0.800 13 A HN 0.382 nan 8.150 nan 0.000 0.453 14 L N -0.066 121.137 121.223 -0.032 0.000 2.628 14 L HA 0.110 4.450 4.340 0.000 0.000 0.229 14 L C 0.070 176.980 176.870 0.065 0.000 1.137 14 L CA -0.360 54.480 54.840 0.000 0.000 0.909 14 L CB -0.215 41.838 42.059 -0.010 0.000 1.137 14 L HN 0.279 nan 8.230 nan 0.000 0.470 15 E N 2.220 122.432 120.200 0.021 0.000 2.415 15 E HA 0.018 4.368 4.350 0.000 0.000 0.262 15 E C -1.442 175.069 176.600 -0.147 0.000 1.038 15 E CA -0.901 55.477 56.400 -0.036 0.000 0.921 15 E CB 0.772 30.460 29.700 -0.019 0.000 0.950 15 E HN 0.054 nan 8.360 nan 0.000 0.438 16 P HA 0.028 nan 4.420 nan 0.000 0.261 16 P C 0.591 177.772 177.300 -0.199 0.000 1.268 16 P CA 0.435 63.393 63.100 -0.237 0.000 0.833 16 P CB 0.307 31.879 31.700 -0.214 0.000 1.231 17 H N 0.750 119.887 119.070 0.111 0.000 2.353 17 H HA 0.106 4.662 4.556 0.000 0.000 0.300 17 H C 1.010 176.498 175.328 0.265 0.000 1.090 17 H CA 0.949 57.104 56.048 0.177 0.000 1.327 17 H CB 0.123 29.950 29.762 0.108 0.000 1.383 17 H HN 0.232 nan 8.280 nan 0.000 0.508 18 I N 2.677 123.415 120.570 0.280 0.000 2.500 18 I HA 0.045 4.215 4.170 0.000 0.000 0.286 18 I C -0.451 175.766 176.117 0.167 0.000 1.063 18 I CA -1.000 60.472 61.300 0.286 0.000 1.062 18 I CB 1.742 39.937 38.000 0.324 0.000 1.223 18 I HN 0.111 nan 8.210 nan 0.000 0.435 19 N N 5.018 123.782 118.700 0.108 0.000 2.444 19 N HA 0.210 4.950 4.740 0.000 0.000 0.255 19 N C 1.005 176.568 175.510 0.089 0.000 1.255 19 N CA -0.022 53.064 53.050 0.061 0.000 0.933 19 N CB 0.933 39.423 38.487 0.004 0.000 1.143 19 N HN 0.644 nan 8.380 nan 0.000 0.453 20 A N 0.369 123.233 122.820 0.074 0.000 1.940 20 A HA -0.282 4.038 4.320 0.000 0.000 0.219 20 A C 2.081 179.686 177.584 0.035 0.000 1.176 20 A CA 1.810 53.901 52.037 0.090 0.000 0.631 20 A CB -1.073 17.979 19.000 0.088 0.000 0.814 20 A HN 0.893 nan 8.150 nan 0.000 0.446 21 Q N -0.460 119.350 119.800 0.017 0.000 2.084 21 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 21 Q C 1.969 177.972 176.000 0.005 0.000 0.978 21 Q CA 1.680 57.477 55.803 -0.011 0.000 0.844 21 Q CB -0.230 28.504 28.738 -0.005 0.000 0.898 21 Q HN 0.738 nan 8.270 nan 0.000 0.426 22 I N 0.117 120.722 120.570 0.058 0.000 2.179 22 I HA -0.294 3.876 4.170 0.000 0.000 0.242 22 I C 2.307 178.540 176.117 0.192 0.000 1.088 22 I CA 0.783 62.151 61.300 0.114 0.000 1.357 22 I CB -0.242 37.844 38.000 0.144 0.000 1.051 22 I HN 0.350 nan 8.210 nan 0.000 0.409 23 M N -0.041 119.675 119.600 0.193 0.000 2.108 23 M HA -0.262 4.218 4.480 0.000 0.000 0.261 23 M C 2.292 178.564 176.300 -0.046 0.000 1.066 23 M CA 1.745 57.184 55.300 0.231 0.000 1.107 23 M CB -1.302 31.468 32.600 0.284 0.000 1.356 23 M HN 0.344 nan 8.290 nan 0.000 0.406 24 Q N 0.304 119.869 119.800 -0.392 0.000 2.046 24 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 24 Q C 2.150 177.957 176.000 -0.322 0.000 0.975 24 Q CA 1.231 56.488 55.803 -0.909 0.000 0.836 24 Q CB 0.027 28.327 28.738 -0.729 0.000 0.896 24 Q HN 0.473 nan 8.270 nan 0.000 0.428 25 L N -0.668 120.502 121.223 -0.088 0.000 2.027 25 L HA -0.206 4.134 4.340 0.000 0.000 0.206 25 L C 2.536 179.546 176.870 0.234 0.000 1.074 25 L CA 1.577 56.437 54.840 0.033 0.000 0.745 25 L CB -0.653 41.449 42.059 0.072 0.000 0.898 25 L HN 0.444 nan 8.230 nan 0.000 0.433 26 H N -1.542 117.670 119.070 0.236 0.000 2.319 26 H HA -0.269 4.287 4.556 0.000 0.000 0.299 26 H C 2.390 178.009 175.328 0.484 0.000 1.092 26 H CA 1.888 58.178 56.048 0.404 0.000 1.302 26 H CB 0.290 30.397 29.762 0.575 0.000 1.373 26 H HN 0.341 nan 8.280 nan 0.000 0.497 27 H N -0.248 118.997 119.070 0.292 0.000 2.294 27 H HA -0.055 4.501 4.556 0.000 0.000 0.306 27 H C 2.511 177.916 175.328 0.128 0.000 1.065 27 H CA 2.054 58.190 56.048 0.146 0.000 1.343 27 H CB -0.279 29.389 29.762 -0.156 0.000 1.396 27 H HN 0.276 nan 8.280 nan 0.000 0.506 28 S N -0.449 115.232 115.700 -0.030 0.000 2.481 28 S HA 0.007 4.477 4.470 0.000 0.000 0.231 28 S C 1.523 176.050 174.600 -0.122 0.000 0.996 28 S CA 0.482 58.612 58.200 -0.118 0.000 0.942 28 S CB 0.153 63.342 63.200 -0.019 0.000 0.768 28 S HN 0.259 nan 8.310 nan 0.000 0.520 29 K N 0.574 120.911 120.400 -0.105 0.000 2.313 29 K HA 0.269 4.590 4.320 0.000 0.000 0.215 29 K C 2.050 178.484 176.600 -0.276 0.000 1.109 29 K CA 0.676 56.837 56.287 -0.209 0.000 0.895 29 K CB -1.005 31.321 32.500 -0.290 0.000 1.234 29 K HN 0.382 nan 8.250 nan 0.000 0.463 30 H N 0.641 119.619 119.070 -0.153 0.000 2.270 30 H HA -0.122 4.434 4.556 0.000 0.000 0.299 30 H C 2.258 177.429 175.328 -0.261 0.000 1.077 30 H CA 1.802 57.670 56.048 -0.300 0.000 1.294 30 H CB -0.240 29.339 29.762 -0.306 0.000 1.371 30 H HN 0.264 nan 8.280 nan 0.000 0.491 31 H N 1.064 120.119 119.070 -0.025 0.000 2.353 31 H HA -0.021 4.535 4.556 0.000 0.000 0.300 31 H C 2.191 177.537 175.328 0.030 0.000 1.090 31 H CA 1.429 57.516 56.048 0.064 0.000 1.327 31 H CB -0.343 29.595 29.762 0.293 0.000 1.383 31 H HN 0.356 nan 8.280 nan 0.000 0.508 32 A N 0.853 123.671 122.820 -0.004 0.000 1.908 32 A HA -0.109 4.211 4.320 0.000 0.000 0.218 32 A C 2.755 180.296 177.584 -0.071 0.000 1.181 32 A CA 2.158 54.133 52.037 -0.104 0.000 0.627 32 A CB -1.221 17.688 19.000 -0.152 0.000 0.818 32 A HN 0.558 nan 8.150 nan 0.000 0.445 33 A N -1.299 121.438 122.820 -0.138 0.000 1.877 33 A HA -0.128 4.192 4.320 0.000 0.000 0.216 33 A C 2.111 179.648 177.584 -0.080 0.000 1.186 33 A CA 1.534 53.468 52.037 -0.172 0.000 0.620 33 A CB -0.924 17.885 19.000 -0.318 0.000 0.822 33 A HN 0.655 nan 8.150 nan 0.000 0.443 34 Y N -0.343 119.978 120.300 0.035 0.000 2.165 34 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 34 Y C 2.603 178.522 175.900 0.032 0.000 1.155 34 Y CA 1.057 59.193 58.100 0.060 0.000 1.164 34 Y CB -0.275 38.248 38.460 0.106 0.000 0.978 34 Y HN 0.140 nan 8.280 nan 0.000 0.513 35 V N 0.435 120.453 119.914 0.172 0.000 2.295 35 V HA -0.312 3.808 4.120 0.000 0.000 0.246 35 V C 1.843 177.922 176.094 -0.025 0.000 1.049 35 V CA 1.973 64.247 62.300 -0.043 0.000 1.024 35 V CB -0.595 31.148 31.823 -0.134 0.000 0.648 35 V HN 0.480 nan 8.190 nan 0.000 0.447 36 N N 0.762 119.457 118.700 -0.008 0.000 2.120 36 N HA -0.153 4.587 4.740 0.000 0.000 0.188 36 N C 1.686 177.208 175.510 0.019 0.000 1.024 36 N CA 1.805 54.852 53.050 -0.006 0.000 0.852 36 N CB -0.665 37.808 38.487 -0.023 0.000 1.003 36 N HN 0.625 nan 8.380 nan 0.000 0.424 37 N N 0.436 119.160 118.700 0.039 0.000 2.188 37 N HA -0.106 4.635 4.740 0.000 0.000 0.184 37 N C 1.691 177.242 175.510 0.068 0.000 1.018 37 N CA 0.297 53.384 53.050 0.061 0.000 0.858 37 N CB -0.046 38.497 38.487 0.094 0.000 0.989 37 N HN 0.053 nan 8.380 nan 0.000 0.426 38 L N 1.766 123.024 121.223 0.059 0.000 2.017 38 L HA -0.103 4.237 4.340 0.000 0.000 0.208 38 L C 1.569 178.471 176.870 0.054 0.000 1.073 38 L CA 1.704 56.559 54.840 0.024 0.000 0.745 38 L CB -0.692 41.325 42.059 -0.071 0.000 0.894 38 L HN 0.133 nan 8.230 nan 0.000 0.432 39 N N -0.471 118.270 118.700 0.068 0.000 2.120 39 N HA -0.149 4.591 4.740 0.000 0.000 0.188 39 N C 1.895 177.451 175.510 0.076 0.000 1.024 39 N CA 1.721 54.831 53.050 0.100 0.000 0.852 39 N CB -0.453 38.077 38.487 0.071 0.000 1.003 39 N HN 0.305 nan 8.380 nan 0.000 0.424 40 V N 1.170 121.118 119.914 0.058 0.000 2.343 40 V HA -0.190 3.930 4.120 0.000 0.000 0.247 40 V C 2.213 178.349 176.094 0.069 0.000 1.051 40 V CA 1.756 64.088 62.300 0.053 0.000 1.036 40 V CB -0.922 30.927 31.823 0.042 0.000 0.654 40 V HN 0.343 nan 8.190 nan 0.000 0.451 41 T N -0.556 114.045 114.554 0.079 0.000 2.777 41 T HA -0.184 4.167 4.350 0.000 0.000 0.266 41 T C 1.815 176.594 174.700 0.131 0.000 1.040 41 T CA 1.513 63.673 62.100 0.100 0.000 1.141 41 T CB -0.232 68.693 68.868 0.095 0.000 0.868 41 T HN 0.564 nan 8.240 nan 0.000 0.444 42 E N 0.678 120.948 120.200 0.117 0.000 2.110 42 E HA -0.170 4.180 4.350 0.000 0.000 0.193 42 E C 2.297 178.982 176.600 0.143 0.000 0.988 42 E CA 0.914 57.393 56.400 0.133 0.000 0.804 42 E CB -0.081 29.698 29.700 0.131 0.000 0.745 42 E HN 0.613 nan 8.360 nan 0.000 0.458 43 E N 1.403 121.667 120.200 0.107 0.000 2.072 43 E HA -0.202 4.148 4.350 0.000 0.000 0.191 43 E C 1.790 178.442 176.600 0.087 0.000 0.985 43 E CA 1.045 57.496 56.400 0.084 0.000 0.801 43 E CB 0.157 29.892 29.700 0.058 0.000 0.750 43 E HN 0.075 nan 8.360 nan 0.000 0.452 44 K N -0.495 119.960 120.400 0.091 0.000 2.097 44 K HA -0.179 4.141 4.320 0.000 0.000 0.206 44 K C 2.094 178.738 176.600 0.072 0.000 1.049 44 K CA 1.313 57.640 56.287 0.067 0.000 0.933 44 K CB -0.279 32.258 32.500 0.062 0.000 0.717 44 K HN 0.211 nan 8.250 nan 0.000 0.442 45 Y N 1.907 122.223 120.300 0.027 0.000 2.242 45 Y HA -0.251 4.299 4.550 0.000 0.000 0.291 45 Y C 2.575 178.489 175.900 0.023 0.000 1.137 45 Y CA 1.544 59.659 58.100 0.026 0.000 1.181 45 Y CB -0.076 38.403 38.460 0.030 0.000 0.989 45 Y HN 0.050 nan 8.280 nan 0.000 0.527 46 Q N 0.760 120.695 119.800 0.225 0.000 2.084 46 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 46 Q C 1.903 177.941 176.000 0.064 0.000 0.978 46 Q CA 2.279 58.170 55.803 0.147 0.000 0.844 46 Q CB -0.213 28.587 28.738 0.102 0.000 0.898 46 Q HN 0.598 nan 8.270 nan 0.000 0.426 47 E N -0.612 119.608 120.200 0.034 0.000 2.072 47 E HA -0.142 4.208 4.350 0.000 0.000 0.191 47 E C 1.910 178.487 176.600 -0.038 0.000 0.985 47 E CA 0.862 57.263 56.400 0.001 0.000 0.801 47 E CB -0.234 29.466 29.700 0.000 0.000 0.750 47 E HN 0.482 nan 8.360 nan 0.000 0.452 48 A N 1.292 124.055 122.820 -0.095 0.000 1.877 48 A HA -0.179 4.141 4.320 0.000 0.000 0.216 48 A C 2.173 179.665 177.584 -0.154 0.000 1.186 48 A CA 1.088 53.025 52.037 -0.166 0.000 0.620 48 A CB -0.563 18.246 19.000 -0.319 0.000 0.822 48 A HN 0.211 nan 8.150 nan 0.000 0.443 49 L N -0.258 120.879 121.223 -0.144 0.000 2.046 49 L HA -0.049 4.292 4.340 0.000 0.000 0.208 49 L C 2.699 179.567 176.870 -0.004 0.000 1.077 49 L CA 2.074 56.890 54.840 -0.040 0.000 0.747 49 L CB -0.758 41.364 42.059 0.105 0.000 0.896 49 L HN 0.353 nan 8.230 nan 0.000 0.432 50 A N 0.104 122.926 122.820 0.003 0.000 1.940 50 A HA -0.231 4.089 4.320 0.000 0.000 0.219 50 A C 2.049 179.630 177.584 -0.004 0.000 1.176 50 A CA 1.960 54.002 52.037 0.007 0.000 0.631 50 A CB -0.601 18.405 19.000 0.011 0.000 0.814 50 A HN 0.658 nan 8.150 nan 0.000 0.446 51 K N -1.623 118.767 120.400 -0.017 0.000 2.397 51 K HA 0.396 4.716 4.320 0.000 0.000 0.202 51 K C 0.794 177.380 176.600 -0.022 0.000 1.022 51 K CA 0.464 56.741 56.287 -0.018 0.000 1.141 51 K CB -0.319 32.169 32.500 -0.020 0.000 0.857 51 K HN 0.719 nan 8.250 nan 0.000 0.514 52 G N 2.078 110.862 108.800 -0.025 0.000 2.225 52 G HA2 -0.267 3.693 3.960 0.000 0.000 0.267 52 G HA3 -0.267 3.693 3.960 0.000 0.000 0.267 52 G C -0.555 174.322 174.900 -0.038 0.000 1.024 52 G CA 0.478 45.563 45.100 -0.025 0.000 0.784 52 G HN 0.590 nan 8.290 nan 0.000 0.507 53 D N 0.382 120.746 120.400 -0.060 0.000 2.416 53 D HA 0.358 4.998 4.640 0.000 0.000 0.240 53 D C 1.690 177.938 176.300 -0.086 0.000 1.250 53 D CA -0.003 53.958 54.000 -0.066 0.000 0.967 53 D CB 0.763 41.518 40.800 -0.074 0.000 1.059 53 D HN 0.055 nan 8.370 nan 0.000 0.512 54 V N 3.297 123.178 119.914 -0.056 0.000 2.427 54 V HA -0.214 3.906 4.120 0.000 0.000 0.248 54 V C 2.496 178.562 176.094 -0.047 0.000 1.051 54 V CA 1.630 63.902 62.300 -0.047 0.000 1.048 54 V CB -0.562 31.250 31.823 -0.018 0.000 0.666 54 V HN 0.523 nan 8.190 nan 0.000 0.456 55 T N 0.517 115.048 114.554 -0.038 0.000 2.684 55 T HA -0.195 4.155 4.350 0.000 0.000 0.267 55 T C 2.070 176.745 174.700 -0.043 0.000 1.036 55 T CA 1.795 63.877 62.100 -0.029 0.000 1.148 55 T CB -0.415 68.440 68.868 -0.021 0.000 0.863 55 T HN 0.581 nan 8.240 nan 0.000 0.436 56 A N 1.117 123.895 122.820 -0.070 0.000 1.933 56 A HA -0.160 4.160 4.320 0.000 0.000 0.218 56 A C 2.265 179.764 177.584 -0.142 0.000 1.175 56 A CA 1.561 53.544 52.037 -0.090 0.000 0.628 56 A CB -0.625 18.311 19.000 -0.105 0.000 0.814 56 A HN 0.558 nan 8.150 nan 0.000 0.444 57 Q N -0.554 119.112 119.800 -0.224 0.000 2.084 57 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 57 Q C 2.028 178.015 176.000 -0.022 0.000 0.978 57 Q CA 1.636 57.236 55.803 -0.338 0.000 0.844 57 Q CB -0.311 28.227 28.738 -0.335 0.000 0.898 57 Q HN 0.746 nan 8.270 nan 0.000 0.426 58 I N 0.365 120.936 120.570 0.002 0.000 2.315 58 I HA -0.224 3.946 4.170 0.000 0.000 0.248 58 I C 2.322 178.468 176.117 0.048 0.000 1.117 58 I CA 0.786 62.114 61.300 0.047 0.000 1.404 58 I CB -0.337 37.680 38.000 0.029 0.000 1.071 58 I HN 0.149 nan 8.210 nan 0.000 0.419 59 A N 0.622 123.456 122.820 0.024 0.000 2.019 59 A HA -0.096 4.224 4.320 0.000 0.000 0.219 59 A C 2.179 179.795 177.584 0.052 0.000 1.164 59 A CA 1.238 53.293 52.037 0.030 0.000 0.644 59 A CB -0.612 18.395 19.000 0.013 0.000 0.805 59 A HN 0.429 nan 8.150 nan 0.000 0.449 60 L N -0.855 120.410 121.223 0.070 0.000 2.558 60 L HA -0.069 4.271 4.340 0.000 0.000 0.225 60 L C 2.472 179.432 176.870 0.149 0.000 1.128 60 L CA 0.211 55.122 54.840 0.117 0.000 0.868 60 L CB -0.310 41.844 42.059 0.158 0.000 1.006 60 L HN 0.464 nan 8.230 nan 0.000 0.454 61 Q N 0.423 120.308 119.800 0.140 0.000 2.061 61 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 61 Q C -0.401 175.649 176.000 0.083 0.000 0.984 61 Q CA 1.665 57.539 55.803 0.117 0.000 0.846 61 Q CB -1.079 27.718 28.738 0.099 0.000 0.902 61 Q HN 0.443 nan 8.270 nan 0.000 0.421 62 P HA -0.150 nan 4.420 nan 0.000 0.216 62 P C 0.901 178.253 177.300 0.087 0.000 1.153 62 P CA 1.846 64.992 63.100 0.077 0.000 0.848 62 P CB -0.095 31.649 31.700 0.074 0.000 0.787 63 A N -0.816 122.060 122.820 0.092 0.000 1.898 63 A HA -0.152 4.168 4.320 0.000 0.000 0.216 63 A C 2.218 179.854 177.584 0.088 0.000 1.181 63 A CA 1.298 53.395 52.037 0.100 0.000 0.620 63 A CB -1.648 17.410 19.000 0.097 0.000 0.819 63 A HN 0.163 nan 8.150 nan 0.000 0.442 64 L N -0.579 120.690 121.223 0.077 0.000 2.093 64 L HA -0.132 4.208 4.340 0.000 0.000 0.208 64 L C 2.466 179.342 176.870 0.011 0.000 1.085 64 L CA 2.211 57.075 54.840 0.040 0.000 0.755 64 L CB -0.231 41.841 42.059 0.022 0.000 0.904 64 L HN 0.453 nan 8.230 nan 0.000 0.435 65 K N -0.542 119.871 120.400 0.021 0.000 2.025 65 K HA -0.157 4.163 4.320 0.000 0.000 0.207 65 K C 2.008 178.610 176.600 0.003 0.000 1.049 65 K CA 1.248 57.537 56.287 0.003 0.000 0.933 65 K CB -0.191 32.321 32.500 0.019 0.000 0.714 65 K HN 0.414 nan 8.250 nan 0.000 0.438 66 A N 1.603 124.453 122.820 0.050 0.000 1.877 66 A HA -0.168 4.153 4.320 0.000 0.000 0.216 66 A C 1.825 179.393 177.584 -0.028 0.000 1.186 66 A CA 1.743 53.820 52.037 0.068 0.000 0.620 66 A CB -0.602 18.501 19.000 0.172 0.000 0.822 66 A HN 0.390 nan 8.150 nan 0.000 0.443 67 N N -0.232 118.500 118.700 0.052 0.000 2.250 67 N HA -0.071 4.669 4.740 0.000 0.000 0.181 67 N C 1.893 177.394 175.510 -0.015 0.000 1.017 67 N CA 1.250 54.349 53.050 0.083 0.000 0.866 67 N CB -0.537 38.048 38.487 0.162 0.000 0.985 67 N HN 0.468 nan 8.380 nan 0.000 0.429 68 G N 0.652 109.430 108.800 -0.038 0.000 2.404 68 G HA2 -0.154 3.807 3.960 0.000 0.000 0.215 68 G HA3 -0.154 3.807 3.960 0.000 0.000 0.215 68 G C 1.578 176.420 174.900 -0.096 0.000 1.174 68 G CA 1.048 46.106 45.100 -0.069 0.000 0.780 68 G HN 0.392 nan 8.290 nan 0.000 0.537 69 G N 0.782 109.502 108.800 -0.134 0.000 2.408 69 G HA2 0.077 4.037 3.960 0.000 0.000 0.217 69 G HA3 0.077 4.037 3.960 0.000 0.000 0.217 69 G C 1.783 176.511 174.900 -0.287 0.000 1.150 69 G CA 1.340 46.322 45.100 -0.197 0.000 0.776 69 G HN 0.581 nan 8.290 nan 0.000 0.542 70 G N 0.098 108.655 108.800 -0.406 0.000 2.440 70 G HA2 -0.309 3.652 3.960 0.000 0.000 0.218 70 G HA3 -0.309 3.652 3.960 0.000 0.000 0.218 70 G C 1.614 176.396 174.900 -0.196 0.000 1.154 70 G CA 1.505 46.193 45.100 -0.687 0.000 0.767 70 G HN 0.553 nan 8.290 nan 0.000 0.552 71 H N 0.773 119.751 119.070 -0.153 0.000 2.299 71 H HA 0.085 4.641 4.556 0.000 0.000 0.302 71 H C 2.533 177.835 175.328 -0.044 0.000 1.078 71 H CA 1.500 57.575 56.048 0.046 0.000 1.323 71 H CB -0.352 29.463 29.762 0.088 0.000 1.381 71 H HN 0.321 nan 8.280 nan 0.000 0.498 72 I N 0.316 120.741 120.570 -0.242 0.000 2.127 72 I HA -0.344 3.826 4.170 0.000 0.000 0.241 72 I C 2.089 178.000 176.117 -0.343 0.000 1.075 72 I CA 1.491 62.601 61.300 -0.316 0.000 1.334 72 I CB -0.374 37.472 38.000 -0.258 0.000 1.040 72 I HN 0.349 nan 8.210 nan 0.000 0.405 73 N N 0.341 118.768 118.700 -0.454 0.000 2.069 73 N HA -0.215 4.525 4.740 0.000 0.000 0.191 73 N C 1.831 176.917 175.510 -0.705 0.000 1.031 73 N CA 1.733 54.335 53.050 -0.746 0.000 0.852 73 N CB -0.789 36.859 38.487 -1.399 0.000 1.018 73 N HN 0.487 nan 8.380 nan 0.000 0.423 74 H N 0.021 118.761 119.070 -0.551 0.000 2.423 74 H HA 0.150 4.706 4.556 0.000 0.000 0.297 74 H C 2.166 177.033 175.328 -0.769 0.000 1.075 74 H CA 1.259 56.877 56.048 -0.716 0.000 1.342 74 H CB -0.032 29.174 29.762 -0.926 0.000 1.395 74 H HN 0.110 nan 8.280 nan 0.000 0.530 75 S N 0.030 115.580 115.700 -0.251 0.000 2.368 75 S HA -0.130 4.340 4.470 0.000 0.000 0.225 75 S C 2.163 176.771 174.600 0.014 0.000 1.030 75 S CA 1.226 59.458 58.200 0.054 0.000 0.999 75 S CB -0.175 63.007 63.200 -0.030 0.000 0.844 75 S HN 0.307 nan 8.310 nan 0.000 0.459 76 I N 0.207 120.750 120.570 -0.045 0.000 2.252 76 I HA -0.147 4.023 4.170 0.000 0.000 0.245 76 I C 2.115 178.294 176.117 0.104 0.000 1.102 76 I CA 0.985 62.324 61.300 0.063 0.000 1.385 76 I CB -0.335 37.746 38.000 0.135 0.000 1.064 76 I HN 0.200 nan 8.210 nan 0.000 0.414 77 F N 1.245 121.079 119.950 -0.193 0.000 2.091 77 F HA -0.255 4.272 4.527 0.000 0.000 0.299 77 F C 2.111 177.908 175.800 -0.004 0.000 1.103 77 F CA 1.495 59.385 58.000 -0.183 0.000 1.228 77 F CB -0.748 38.047 39.000 -0.342 0.000 0.984 77 F HN 0.060 nan 8.300 nan 0.000 0.477 78 W N 0.047 121.446 121.300 0.165 0.000 2.342 78 W HA -0.232 4.429 4.660 0.000 0.000 0.297 78 W C 2.631 179.192 176.519 0.070 0.000 1.213 78 W CA 1.192 58.586 57.345 0.081 0.000 1.251 78 W CB -1.186 28.338 29.460 0.107 0.000 1.136 78 W HN 0.110 nan 8.180 nan 0.000 0.526 79 T N -2.906 111.807 114.554 0.264 0.000 3.055 79 T HA -0.054 4.296 4.350 0.000 0.000 0.265 79 T C 1.125 175.885 174.700 0.101 0.000 1.111 79 T CA 1.156 63.362 62.100 0.177 0.000 1.118 79 T CB -0.679 68.272 68.868 0.139 0.000 0.909 79 T HN 0.258 nan 8.240 nan 0.000 0.501 80 N N 0.361 119.082 118.700 0.035 0.000 2.515 80 N HA 0.229 4.969 4.740 0.000 0.000 0.185 80 N C -0.177 175.235 175.510 -0.164 0.000 1.109 80 N CA 0.063 53.072 53.050 -0.069 0.000 0.903 80 N CB -0.012 38.430 38.487 -0.076 0.000 0.969 80 N HN 0.425 nan 8.380 nan 0.000 0.450 81 L N -0.535 120.624 121.223 -0.106 0.000 2.330 81 L HA 0.561 4.901 4.340 0.000 0.000 0.271 81 L C -0.206 176.601 176.870 -0.105 0.000 1.013 81 L CA -0.714 54.027 54.840 -0.164 0.000 0.816 81 L CB 1.985 43.915 42.059 -0.216 0.000 1.287 81 L HN -0.212 nan 8.230 nan 0.000 0.435 82 S N 0.565 116.130 115.700 -0.226 0.000 2.542 82 S HA 0.420 4.890 4.470 0.000 0.000 0.276 82 S C -2.403 172.062 174.600 -0.225 0.000 1.148 82 S CA -0.850 57.216 58.200 -0.222 0.000 0.886 82 S CB 2.002 65.172 63.200 -0.049 0.000 1.109 82 S HN 0.428 nan 8.310 nan 0.000 0.458 83 P HA 0.018 nan 4.420 nan 0.000 0.226 83 P C 0.286 177.564 177.300 -0.037 0.000 1.153 83 P CA 0.807 63.833 63.100 -0.123 0.000 0.777 83 P CB -0.038 31.601 31.700 -0.102 0.000 0.794 84 N N -0.328 118.356 118.700 -0.027 0.000 2.235 84 N HA 0.092 4.832 4.740 0.000 0.000 0.209 84 N C 1.205 176.728 175.510 0.022 0.000 1.122 84 N CA 0.143 53.200 53.050 0.011 0.000 0.845 84 N CB 0.580 39.082 38.487 0.025 0.000 1.004 84 N HN 0.143 nan 8.380 nan 0.000 0.499 85 G N -0.391 108.405 108.800 -0.006 0.000 2.504 85 G HA2 0.537 4.497 3.960 0.000 0.000 0.257 85 G HA3 0.537 4.497 3.960 0.000 0.000 0.257 85 G C 0.440 175.375 174.900 0.058 0.000 1.451 85 G CA 0.299 45.404 45.100 0.009 0.000 1.059 85 G HN 0.319 nan 8.290 nan 0.000 0.550 86 G N -2.954 105.911 108.800 0.108 0.000 2.685 86 G HA2 0.508 4.468 3.960 0.000 0.000 0.387 86 G HA3 0.508 4.468 3.960 0.000 0.000 0.387 86 G C 0.807 175.907 174.900 0.333 0.000 1.324 86 G CA 0.412 45.632 45.100 0.200 0.000 0.878 86 G HN 2.776 nan 8.290 nan 0.000 0.527 87 G N -0.896 108.063 108.800 0.265 0.000 2.553 87 G HA2 0.201 4.162 3.960 0.000 0.000 0.242 87 G HA3 0.201 4.162 3.960 0.000 0.000 0.242 87 G C -0.142 174.781 174.900 0.038 0.000 1.277 87 G CA 1.028 46.212 45.100 0.140 0.000 0.910 87 G HN 1.621 nan 8.290 nan 0.000 0.576 88 E N 1.169 121.175 120.200 -0.324 0.000 2.336 88 E HA 0.569 4.919 4.350 0.000 0.000 0.267 88 E C -2.293 173.729 176.600 -0.964 0.000 0.906 88 E CA -1.631 54.173 56.400 -0.993 0.000 0.781 88 E CB 2.696 31.772 29.700 -1.040 0.000 1.261 88 E HN 0.489 nan 8.360 nan 0.000 0.436 89 P HA 0.134 nan 4.420 nan 0.000 0.277 89 P C -1.051 175.967 177.300 -0.470 0.000 1.271 89 P CA -0.345 62.292 63.100 -0.771 0.000 0.795 89 P CB 0.840 32.032 31.700 -0.847 0.000 1.101 90 K N -1.412 118.836 120.400 -0.253 0.000 2.399 90 K HA 0.619 4.939 4.320 0.000 0.000 0.260 90 K C 0.487 177.020 176.600 -0.113 0.000 1.049 90 K CA -0.266 55.916 56.287 -0.176 0.000 0.890 90 K CB 0.426 32.855 32.500 -0.117 0.000 1.430 90 K HN 0.762 nan 8.250 nan 0.000 0.459 91 G N 1.032 109.785 108.800 -0.079 0.000 2.552 91 G HA2 -0.353 3.607 3.960 0.000 0.000 0.265 91 G HA3 -0.353 3.607 3.960 0.000 0.000 0.265 91 G C 0.656 175.533 174.900 -0.039 0.000 1.234 91 G CA 0.630 45.707 45.100 -0.038 0.000 0.944 91 G HN 0.688 nan 8.290 nan 0.000 0.568 92 E N -0.472 119.736 120.200 0.014 0.000 2.118 92 E HA -0.135 4.215 4.350 0.000 0.000 0.195 92 E C 2.644 179.203 176.600 -0.068 0.000 0.992 92 E CA 1.352 57.781 56.400 0.049 0.000 0.804 92 E CB -0.108 29.705 29.700 0.188 0.000 0.741 92 E HN 0.383 nan 8.360 nan 0.000 0.458 93 L N 1.176 122.299 121.223 -0.166 0.000 2.012 93 L HA -0.182 4.158 4.340 0.000 0.000 0.210 93 L C 2.241 178.921 176.870 -0.317 0.000 1.073 93 L CA 1.432 56.011 54.840 -0.435 0.000 0.748 93 L CB -0.645 41.246 42.059 -0.281 0.000 0.891 93 L HN 0.143 nan 8.230 nan 0.000 0.431 94 L N -0.231 120.846 121.223 -0.243 0.000 2.042 94 L HA -0.225 4.115 4.340 0.000 0.000 0.210 94 L C 2.402 179.188 176.870 -0.140 0.000 1.076 94 L CA 1.883 56.586 54.840 -0.229 0.000 0.749 94 L CB -0.763 41.155 42.059 -0.235 0.000 0.893 94 L HN 0.442 nan 8.230 nan 0.000 0.432 95 E N -0.526 119.611 120.200 -0.105 0.000 2.077 95 E HA -0.207 4.143 4.350 0.000 0.000 0.193 95 E C 2.181 178.753 176.600 -0.047 0.000 0.989 95 E CA 1.110 57.477 56.400 -0.055 0.000 0.800 95 E CB -0.349 29.337 29.700 -0.024 0.000 0.746 95 E HN 0.657 nan 8.360 nan 0.000 0.452 96 A N 1.308 124.081 122.820 -0.078 0.000 1.908 96 A HA -0.185 4.135 4.320 0.000 0.000 0.218 96 A C 2.178 179.727 177.584 -0.058 0.000 1.181 96 A CA 1.126 53.130 52.037 -0.057 0.000 0.627 96 A CB -0.589 18.321 19.000 -0.150 0.000 0.818 96 A HN 0.143 nan 8.150 nan 0.000 0.445 97 I N -0.712 119.814 120.570 -0.073 0.000 2.252 97 I HA -0.259 3.911 4.170 0.000 0.000 0.245 97 I C 2.457 178.643 176.117 0.115 0.000 1.102 97 I CA 1.554 62.888 61.300 0.056 0.000 1.385 97 I CB -0.282 37.673 38.000 -0.074 0.000 1.064 97 I HN 0.308 nan 8.210 nan 0.000 0.414 98 K N 0.182 120.606 120.400 0.040 0.000 2.057 98 K HA -0.176 4.144 4.320 0.000 0.000 0.207 98 K C 2.331 178.941 176.600 0.016 0.000 1.049 98 K CA 0.916 57.230 56.287 0.046 0.000 0.931 98 K CB -0.191 32.317 32.500 0.013 0.000 0.714 98 K HN 0.171 nan 8.250 nan 0.000 0.440 99 R N 1.323 121.814 120.500 -0.016 0.000 2.075 99 R HA -0.140 4.201 4.340 0.000 0.000 0.232 99 R C 0.957 177.194 176.300 -0.105 0.000 1.126 99 R CA 1.772 57.849 56.100 -0.037 0.000 0.963 99 R CB -0.082 30.207 30.300 -0.017 0.000 0.858 99 R HN 0.202 nan 8.270 nan 0.000 0.435 100 D N -1.173 119.099 120.400 -0.215 0.000 2.327 100 D HA -0.025 4.616 4.640 0.000 0.000 0.205 100 D C 0.825 176.703 176.300 -0.704 0.000 0.989 100 D CA 0.751 54.441 54.000 -0.517 0.000 0.873 100 D CB 0.175 40.511 40.800 -0.772 0.000 0.955 100 D HN 0.214 nan 8.370 nan 0.000 0.515 101 F N -0.877 119.082 119.950 0.016 0.000 2.746 101 F HA 0.330 4.858 4.527 0.000 0.000 0.320 101 F C 1.890 177.706 175.800 0.027 0.000 1.097 101 F CA 0.155 58.179 58.000 0.041 0.000 1.195 101 F CB 1.038 40.108 39.000 0.116 0.000 1.056 101 F HN 0.017 nan 8.300 nan 0.000 0.562 102 G N 0.558 109.435 108.800 0.128 0.000 2.729 102 G HA2 -0.226 3.735 3.960 0.000 0.000 0.216 102 G HA3 -0.226 3.735 3.960 0.000 0.000 0.216 102 G C 0.347 175.299 174.900 0.086 0.000 1.252 102 G CA 0.214 45.364 45.100 0.083 0.000 0.751 102 G HN 0.811 nan 8.290 nan 0.000 0.527 103 S N -1.367 114.409 115.700 0.126 0.000 2.615 103 S HA 0.647 5.117 4.470 0.000 0.000 0.269 103 S C 0.305 175.005 174.600 0.167 0.000 1.161 103 S CA 0.397 58.665 58.200 0.113 0.000 0.817 103 S CB 1.098 64.337 63.200 0.065 0.000 1.131 103 S HN 1.289 nan 8.310 nan 0.000 0.467 104 F N 1.627 121.576 119.950 -0.003 0.000 2.146 104 F HA 0.031 4.558 4.527 0.000 0.000 0.298 104 F C 1.802 177.596 175.800 -0.010 0.000 1.096 104 F CA 2.034 60.033 58.000 -0.001 0.000 1.275 104 F CB -0.491 38.445 39.000 -0.107 0.000 1.008 104 F HN 0.693 nan 8.300 nan 0.000 0.480 105 D N 0.392 120.713 120.400 -0.132 0.000 2.144 105 D HA -0.173 4.467 4.640 0.000 0.000 0.199 105 D C 2.159 178.284 176.300 -0.291 0.000 0.984 105 D CA 1.268 55.093 54.000 -0.291 0.000 0.834 105 D CB -0.251 40.465 40.800 -0.140 0.000 0.955 105 D HN 0.377 nan 8.370 nan 0.000 0.465 106 K N -0.045 120.274 120.400 -0.135 0.000 2.097 106 K HA -0.113 4.207 4.320 0.000 0.000 0.205 106 K C 2.054 178.558 176.600 -0.160 0.000 1.050 106 K CA 0.468 56.698 56.287 -0.095 0.000 0.938 106 K CB -0.204 32.311 32.500 0.025 0.000 0.718 106 K HN 0.109 nan 8.250 nan 0.000 0.442 107 F N 2.508 122.268 119.950 -0.317 0.000 2.102 107 F HA -0.166 4.361 4.527 0.000 0.000 0.298 107 F C 1.752 177.235 175.800 -0.527 0.000 1.105 107 F CA 1.505 59.180 58.000 -0.542 0.000 1.239 107 F CB -0.138 38.566 39.000 -0.492 0.000 0.991 107 F HN -0.198 nan 8.300 nan 0.000 0.474 108 K N 0.215 119.920 120.400 -1.159 0.000 2.063 108 K HA -0.261 4.059 4.320 0.000 0.000 0.208 108 K C 2.210 178.381 176.600 -0.714 0.000 1.048 108 K CA 1.894 57.389 56.287 -1.320 0.000 0.928 108 K CB -0.447 31.143 32.500 -1.516 0.000 0.713 108 K HN 0.499 nan 8.250 nan 0.000 0.442 109 E N 1.048 120.935 120.200 -0.521 0.000 2.051 109 E HA -0.211 4.140 4.350 0.000 0.000 0.192 109 E C 1.786 178.236 176.600 -0.250 0.000 0.991 109 E CA 1.198 57.413 56.400 -0.307 0.000 0.799 109 E CB 0.251 29.817 29.700 -0.223 0.000 0.748 109 E HN 0.071 nan 8.360 nan 0.000 0.449 110 K N 0.471 120.701 120.400 -0.284 0.000 2.026 110 K HA -0.160 4.160 4.320 0.000 0.000 0.208 110 K C 2.262 178.736 176.600 -0.210 0.000 1.048 110 K CA 0.690 56.855 56.287 -0.203 0.000 0.929 110 K CB -0.574 31.817 32.500 -0.182 0.000 0.713 110 K HN 0.212 nan 8.250 nan 0.000 0.439 111 L N 1.501 122.512 121.223 -0.354 0.000 2.093 111 L HA -0.099 4.241 4.340 0.000 0.000 0.208 111 L C 2.034 178.829 176.870 -0.126 0.000 1.085 111 L CA 1.834 56.535 54.840 -0.231 0.000 0.755 111 L CB -0.840 41.017 42.059 -0.337 0.000 0.904 111 L HN 0.108 nan 8.230 nan 0.000 0.435 112 T N -0.195 114.301 114.554 -0.096 0.000 2.708 112 T HA -0.142 4.208 4.350 0.000 0.000 0.266 112 T C 1.914 176.565 174.700 -0.083 0.000 1.037 112 T CA 1.361 63.430 62.100 -0.051 0.000 1.146 112 T CB -0.467 68.392 68.868 -0.015 0.000 0.865 112 T HN 0.518 nan 8.240 nan 0.000 0.435 113 A N 1.460 124.228 122.820 -0.087 0.000 1.902 113 A HA 0.104 4.424 4.320 0.000 0.000 0.217 113 A C 2.633 180.187 177.584 -0.050 0.000 1.181 113 A CA 1.935 53.932 52.037 -0.066 0.000 0.623 113 A CB -1.121 17.842 19.000 -0.061 0.000 0.818 113 A HN 0.510 nan 8.150 nan 0.000 0.443 114 A N -0.695 122.098 122.820 -0.045 0.000 1.933 114 A HA -0.047 4.273 4.320 0.000 0.000 0.218 114 A C 2.430 179.999 177.584 -0.025 0.000 1.175 114 A CA 2.069 54.097 52.037 -0.015 0.000 0.628 114 A CB -0.724 18.282 19.000 0.010 0.000 0.814 114 A HN 0.462 nan 8.150 nan 0.000 0.444 115 S N -0.551 115.113 115.700 -0.060 0.000 2.371 115 S HA -0.077 4.393 4.470 0.000 0.000 0.224 115 S C 1.796 176.347 174.600 -0.081 0.000 1.029 115 S CA 1.290 59.439 58.200 -0.084 0.000 0.978 115 S CB -0.292 62.821 63.200 -0.146 0.000 0.833 115 S HN 0.325 nan 8.310 nan 0.000 0.466 116 V N 1.643 121.507 119.914 -0.084 0.000 2.667 116 V HA -0.035 4.085 4.120 0.000 0.000 0.252 116 V C 2.423 178.486 176.094 -0.052 0.000 1.065 116 V CA 1.641 63.894 62.300 -0.080 0.000 1.083 116 V CB -1.169 30.605 31.823 -0.083 0.000 0.692 116 V HN 0.584 nan 8.190 nan 0.000 0.468 117 G N -0.219 108.557 108.800 -0.040 0.000 2.650 117 G HA2 -0.034 3.927 3.960 0.000 0.000 0.214 117 G HA3 -0.034 3.927 3.960 0.000 0.000 0.214 117 G C 0.698 175.586 174.900 -0.020 0.000 1.136 117 G CA 0.067 45.152 45.100 -0.025 0.000 0.789 117 G HN 0.377 nan 8.290 nan 0.000 0.536 118 V N 1.894 121.795 119.914 -0.023 0.000 2.493 118 V HA 0.032 4.152 4.120 0.000 0.000 0.292 118 V C 0.046 176.117 176.094 -0.038 0.000 1.016 118 V CA 0.121 62.408 62.300 -0.022 0.000 1.097 118 V CB 1.028 32.836 31.823 -0.026 0.000 0.947 118 V HN 0.261 nan 8.190 nan 0.000 0.479 119 Q N 3.907 123.685 119.800 -0.038 0.000 2.322 119 Q HA 0.528 4.868 4.340 0.000 0.000 0.256 119 Q C 0.726 176.677 176.000 -0.082 0.000 0.960 119 Q CA 0.951 56.725 55.803 -0.048 0.000 0.934 119 Q CB 1.283 30.001 28.738 -0.034 0.000 1.200 119 Q HN 1.113 nan 8.270 nan 0.000 0.435 120 G N 2.725 111.459 108.800 -0.110 0.000 2.484 120 G HA2 -0.205 3.755 3.960 0.000 0.000 0.225 120 G HA3 -0.205 3.755 3.960 0.000 0.000 0.225 120 G C -0.640 174.087 174.900 -0.289 0.000 1.250 120 G CA -0.414 44.575 45.100 -0.184 0.000 0.926 120 G HN 0.530 nan 8.290 nan 0.000 0.581 121 S N 0.431 115.841 115.700 -0.484 0.000 2.585 121 S HA 0.833 5.303 4.470 0.000 0.000 0.277 121 S C 0.665 174.967 174.600 -0.497 0.000 1.241 121 S CA 0.742 58.416 58.200 -0.875 0.000 1.041 121 S CB 1.244 63.272 63.200 -1.954 0.000 0.987 121 S HN 2.216 nan 8.310 nan 0.000 0.512 122 G N 0.550 109.178 108.800 -0.286 0.000 2.325 122 G HA2 0.482 4.442 3.960 0.000 0.000 0.295 122 G HA3 0.482 4.442 3.960 0.000 0.000 0.295 122 G C -2.653 172.331 174.900 0.139 0.000 1.274 122 G CA -0.853 44.340 45.100 0.154 0.000 0.857 122 G HN 0.544 nan 8.290 nan 0.000 0.499 123 W N -0.679 120.660 121.300 0.066 0.000 3.032 123 W HA 0.658 5.318 4.660 0.000 0.000 0.335 123 W C 0.249 176.687 176.519 -0.135 0.000 1.154 123 W CA -0.289 56.988 57.345 -0.114 0.000 1.204 123 W CB 2.419 31.791 29.460 -0.146 0.000 1.416 123 W HN 0.909 nan 8.180 nan 0.000 0.521 124 G N 0.997 109.744 108.800 -0.088 0.000 2.379 124 G HA2 0.635 4.596 3.960 0.000 0.000 0.327 124 G HA3 0.635 4.596 3.960 0.000 0.000 0.327 124 G C -2.072 172.718 174.900 -0.184 0.000 1.145 124 G CA -0.471 44.598 45.100 -0.052 0.000 0.905 124 G HN 0.432 nan 8.290 nan 0.000 0.466 125 W N 1.047 122.424 121.300 0.128 0.000 2.936 125 W HA 0.525 5.186 4.660 0.000 0.000 0.338 125 W C -0.774 175.852 176.519 0.178 0.000 1.121 125 W CA -0.929 56.502 57.345 0.142 0.000 1.209 125 W CB 2.432 31.959 29.460 0.111 0.000 1.420 125 W HN 0.445 nan 8.180 nan 0.000 0.516 126 L N 3.197 124.732 121.223 0.520 0.000 2.280 126 L HA 0.923 5.263 4.340 0.000 0.000 0.287 126 L C -0.135 177.016 176.870 0.468 0.000 1.023 126 L CA -0.052 55.082 54.840 0.490 0.000 0.819 126 L CB 0.435 42.816 42.059 0.536 0.000 1.212 126 L HN 0.454 nan 8.230 nan 0.000 0.420 127 G N 3.269 112.309 108.800 0.401 0.000 2.714 127 G HA2 0.533 4.493 3.960 0.000 0.000 0.292 127 G HA3 0.533 4.493 3.960 0.000 0.000 0.292 127 G C -1.898 173.228 174.900 0.376 0.000 1.308 127 G CA -0.566 44.730 45.100 0.327 0.000 0.964 127 G HN 0.456 nan 8.290 nan 0.000 0.484 128 F N 1.313 121.371 119.950 0.181 0.000 2.467 128 F HA 0.492 5.019 4.527 0.000 0.000 0.336 128 F C -0.134 175.742 175.800 0.127 0.000 1.123 128 F CA -1.450 56.663 58.000 0.189 0.000 0.964 128 F CB 1.929 41.042 39.000 0.188 0.000 1.136 128 F HN 0.334 nan 8.300 nan 0.000 0.447 129 N N 6.270 124.634 118.700 -0.560 0.000 2.521 129 N HA 0.105 4.845 4.740 0.000 0.000 0.236 129 N C 0.743 175.812 175.510 -0.736 0.000 1.067 129 N CA 0.148 52.936 53.050 -0.436 0.000 0.939 129 N CB 0.767 39.122 38.487 -0.220 0.000 1.201 129 N HN 0.797 nan 8.380 nan 0.000 0.511 130 K N 1.768 121.936 120.400 -0.386 0.000 2.152 130 K HA -0.171 4.150 4.320 0.000 0.000 0.206 130 K C 1.286 177.788 176.600 -0.163 0.000 1.048 130 K CA 1.074 57.267 56.287 -0.157 0.000 0.933 130 K CB 0.274 32.807 32.500 0.056 0.000 0.721 130 K HN 0.623 nan 8.250 nan 0.000 0.447 131 E N 0.348 120.439 120.200 -0.182 0.000 2.072 131 E HA -0.158 4.192 4.350 0.000 0.000 0.191 131 E C 1.846 178.317 176.600 -0.214 0.000 0.985 131 E CA 0.873 57.183 56.400 -0.151 0.000 0.801 131 E CB 0.307 29.935 29.700 -0.121 0.000 0.750 131 E HN 0.065 nan 8.360 nan 0.000 0.452 132 R N -0.881 119.401 120.500 -0.363 0.000 2.210 132 R HA 0.089 4.429 4.340 0.000 0.000 0.203 132 R C 1.209 177.212 176.300 -0.494 0.000 1.010 132 R CA 0.865 56.656 56.100 -0.515 0.000 1.008 132 R CB 0.185 29.899 30.300 -0.976 0.000 0.923 132 R HN 0.340 nan 8.270 nan 0.000 0.469 133 G N 2.286 110.800 108.800 -0.477 0.000 2.182 133 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 133 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 133 G C -0.099 174.738 174.900 -0.106 0.000 1.042 133 G CA 0.819 45.782 45.100 -0.229 0.000 0.775 133 G HN 0.695 nan 8.290 nan 0.000 0.501 134 H N -2.755 116.119 119.070 -0.328 0.000 2.985 134 H HA 0.717 5.273 4.556 0.000 0.000 0.360 134 H C -0.101 175.158 175.328 -0.115 0.000 1.221 134 H CA -1.618 54.372 56.048 -0.097 0.000 1.121 134 H CB 1.276 30.979 29.762 -0.098 0.000 1.854 134 H HN 0.122 nan 8.280 nan 0.000 0.551 135 L N 1.153 122.512 121.223 0.226 0.000 2.452 135 L HA 0.236 4.576 4.340 0.000 0.000 0.267 135 L C 0.050 176.991 176.870 0.118 0.000 1.188 135 L CA 0.125 55.120 54.840 0.258 0.000 0.821 135 L CB 0.971 43.205 42.059 0.292 0.000 1.102 135 L HN 0.626 nan 8.230 nan 0.000 0.470 136 Q N 1.788 121.770 119.800 0.302 0.000 2.353 136 Q HA 0.507 4.847 4.340 0.000 0.000 0.275 136 Q C -1.555 174.670 176.000 0.375 0.000 1.029 136 Q CA -0.582 55.384 55.803 0.271 0.000 0.848 136 Q CB 2.539 31.374 28.738 0.162 0.000 1.390 136 Q HN 0.520 nan 8.270 nan 0.000 0.401 137 I N 2.250 123.042 120.570 0.369 0.000 2.385 137 I HA 0.765 4.935 4.170 0.000 0.000 0.294 137 I C -0.350 175.902 176.117 0.226 0.000 0.988 137 I CA -0.453 61.026 61.300 0.298 0.000 1.265 137 I CB 1.669 39.803 38.000 0.224 0.000 1.388 137 I HN 0.693 nan 8.210 nan 0.000 0.480 138 A N 4.785 127.752 122.820 0.244 0.000 2.572 138 A HA 0.914 5.234 4.320 0.000 0.000 0.295 138 A C -1.338 176.402 177.584 0.259 0.000 1.072 138 A CA -0.604 51.560 52.037 0.211 0.000 0.691 138 A CB 1.782 20.891 19.000 0.180 0.000 1.291 138 A HN 0.752 nan 8.150 nan 0.000 0.404 139 A N 0.195 123.138 122.820 0.205 0.000 2.343 139 A HA 0.664 4.984 4.320 0.000 0.000 0.316 139 A C -0.580 177.139 177.584 0.225 0.000 1.104 139 A CA -0.391 51.777 52.037 0.218 0.000 0.768 139 A CB 0.635 19.711 19.000 0.127 0.000 1.213 139 A HN 1.232 nan 8.150 nan 0.000 0.456 140 C N 3.704 123.190 119.300 0.310 0.000 2.456 140 C HA 0.777 5.237 4.460 0.000 0.000 0.325 140 C C -2.284 172.859 174.990 0.256 0.000 1.217 140 C CA -0.989 58.182 59.018 0.255 0.000 1.687 140 C CB 1.634 29.538 27.740 0.273 0.000 2.270 140 C HN 0.758 nan 8.230 nan 0.000 0.499 141 P HA 0.222 nan 4.420 nan 0.000 0.281 141 P C -0.048 177.390 177.300 0.229 0.000 1.249 141 P CA 0.375 63.562 63.100 0.145 0.000 0.810 141 P CB 0.682 32.427 31.700 0.076 0.000 1.008 142 N N 1.285 120.109 118.700 0.207 0.000 1.194 142 N HA -0.238 4.502 4.740 0.000 0.000 0.131 142 N C 0.839 176.829 175.510 0.800 0.000 0.688 142 N CA 1.229 54.538 53.050 0.432 0.000 0.927 142 N CB -1.375 37.288 38.487 0.294 0.000 1.224 142 N HN 0.584 nan 8.380 nan 0.000 0.529 143 Q N 1.488 121.597 119.800 0.516 0.000 2.179 143 Q HA 0.209 4.549 4.340 0.000 0.000 0.213 143 Q C -0.895 175.136 176.000 0.051 0.000 0.833 143 Q CA 0.011 55.966 55.803 0.253 0.000 0.990 143 Q CB -0.137 28.610 28.738 0.014 0.000 1.132 143 Q HN 0.432 nan 8.270 nan 0.000 0.493 144 D N 4.037 124.500 120.400 0.105 0.000 2.502 144 D HA 0.007 4.647 4.640 0.000 0.000 0.249 144 D C -2.104 174.151 176.300 -0.074 0.000 1.188 144 D CA -0.579 53.431 54.000 0.018 0.000 0.890 144 D CB 0.612 41.443 40.800 0.053 0.000 1.140 144 D HN 0.116 nan 8.370 nan 0.000 0.505 145 P HA -0.013 nan 4.420 nan 0.000 0.275 145 P C 0.780 177.876 177.300 -0.340 0.000 1.228 145 P CA -0.652 62.268 63.100 -0.299 0.000 0.786 145 P CB 1.235 32.769 31.700 -0.277 0.000 0.927 146 L N 3.112 123.969 121.223 -0.609 0.000 1.955 146 L HA -0.216 4.124 4.340 0.000 0.000 0.213 146 L C 2.826 179.483 176.870 -0.354 0.000 1.072 146 L CA 2.146 56.624 54.840 -0.603 0.000 0.755 146 L CB -1.402 40.002 42.059 -1.092 0.000 0.888 146 L HN 0.464 nan 8.230 nan 0.000 0.432 147 Q N -1.050 118.541 119.800 -0.348 0.000 2.061 147 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 147 Q C 2.017 177.926 176.000 -0.152 0.000 0.984 147 Q CA 1.853 57.532 55.803 -0.207 0.000 0.846 147 Q CB -0.599 28.029 28.738 -0.182 0.000 0.902 147 Q HN 0.671 nan 8.270 nan 0.000 0.421 148 G N -0.691 108.013 108.800 -0.160 0.000 2.462 148 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 148 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 148 G C 1.379 176.225 174.900 -0.090 0.000 1.121 148 G CA 1.491 46.522 45.100 -0.114 0.000 0.758 148 G HN 0.577 nan 8.290 nan 0.000 0.559 149 T N -3.427 111.068 114.554 -0.100 0.000 2.990 149 T HA 0.089 4.439 4.350 0.000 0.000 0.249 149 T C 2.031 176.700 174.700 -0.052 0.000 1.039 149 T CA 1.492 63.553 62.100 -0.064 0.000 1.036 149 T CB 0.240 69.078 68.868 -0.050 0.000 0.994 149 T HN 0.308 nan 8.240 nan 0.000 0.489 150 T N -3.051 111.460 114.554 -0.071 0.000 2.958 150 T HA 0.524 4.874 4.350 0.000 0.000 0.256 150 T C 1.944 176.615 174.700 -0.049 0.000 0.983 150 T CA 0.808 62.879 62.100 -0.048 0.000 0.924 150 T CB 0.063 68.905 68.868 -0.042 0.000 1.136 150 T HN 0.914 nan 8.240 nan 0.000 0.506 151 G N 1.650 110.410 108.800 -0.067 0.000 2.199 151 G HA2 -0.201 3.759 3.960 0.000 0.000 0.254 151 G HA3 -0.201 3.759 3.960 0.000 0.000 0.254 151 G C -0.029 174.839 174.900 -0.052 0.000 0.982 151 G CA 0.155 45.221 45.100 -0.055 0.000 0.632 151 G HN 0.643 nan 8.290 nan 0.000 0.529 152 L N 1.756 122.944 121.223 -0.059 0.000 2.397 152 L HA 0.390 4.730 4.340 0.000 0.000 0.271 152 L C 0.826 177.670 176.870 -0.043 0.000 1.148 152 L CA -0.894 53.927 54.840 -0.031 0.000 0.825 152 L CB 0.595 42.648 42.059 -0.010 0.000 1.117 152 L HN -0.004 nan 8.230 nan 0.000 0.456 153 I N 4.607 125.207 120.570 0.051 0.000 2.352 153 I HA 0.207 4.377 4.170 0.000 0.000 0.290 153 I C -1.899 174.251 176.117 0.056 0.000 1.036 153 I CA -2.543 58.790 61.300 0.055 0.000 1.336 153 I CB 0.644 38.743 38.000 0.165 0.000 1.407 153 I HN 0.293 nan 8.210 nan 0.000 0.497 154 P HA 0.206 nan 4.420 nan 0.000 0.276 154 P C 0.142 177.543 177.300 0.169 0.000 1.235 154 P CA -0.086 62.977 63.100 -0.061 0.000 0.772 154 P CB 1.704 33.120 31.700 -0.473 0.000 0.871 155 L N 2.228 123.646 121.223 0.325 0.000 2.600 155 L HA 0.321 4.661 4.340 0.000 0.000 0.213 155 L C 0.651 177.720 176.870 0.331 0.000 1.045 155 L CA 0.270 55.298 54.840 0.314 0.000 0.863 155 L CB 0.127 42.389 42.059 0.339 0.000 1.189 155 L HN 0.272 nan 8.230 nan 0.000 0.484 156 L N 0.242 121.715 121.223 0.416 0.000 2.505 156 L HA 0.789 5.129 4.340 0.000 0.000 0.266 156 L C -0.777 176.205 176.870 0.186 0.000 0.954 156 L CA -0.205 54.794 54.840 0.265 0.000 0.852 156 L CB 1.840 44.015 42.059 0.194 0.000 1.282 156 L HN -0.057 nan 8.230 nan 0.000 0.403 157 G N 4.978 113.679 108.800 -0.164 0.000 2.482 157 G HA2 0.716 4.676 3.960 0.000 0.000 0.317 157 G HA3 0.716 4.676 3.960 0.000 0.000 0.317 157 G C -1.394 173.306 174.900 -0.333 0.000 1.241 157 G CA -0.523 44.025 45.100 -0.921 0.000 0.967 157 G HN 0.588 nan 8.290 nan 0.000 0.482 158 I N 1.709 122.020 120.570 -0.431 0.000 2.439 158 I HA 0.175 4.346 4.170 0.000 0.000 0.283 158 I C -1.014 174.722 176.117 -0.636 0.000 1.023 158 I CA -0.784 60.307 61.300 -0.349 0.000 1.100 158 I CB 2.080 39.861 38.000 -0.365 0.000 1.238 158 I HN 0.325 nan 8.210 nan 0.000 0.445 159 D N 6.154 125.837 120.400 -1.196 0.000 2.343 159 D HA 0.144 4.784 4.640 0.000 0.000 0.255 159 D C 0.599 176.500 176.300 -0.665 0.000 1.187 159 D CA -0.003 52.943 54.000 -1.756 0.000 0.875 159 D CB 1.482 41.012 40.800 -2.117 0.000 1.136 159 D HN 0.355 nan 8.370 nan 0.000 0.469 160 V N 1.517 121.129 119.914 -0.504 0.000 3.085 160 V HA 0.371 4.491 4.120 0.000 0.000 0.345 160 V C 0.233 176.298 176.094 -0.047 0.000 1.397 160 V CA -1.032 61.210 62.300 -0.097 0.000 1.165 160 V CB -1.088 30.698 31.823 -0.062 0.000 1.153 160 V HN 0.269 nan 8.190 nan 0.000 0.495 161 W N 1.636 122.609 121.300 -0.545 0.000 2.158 161 W HA 0.334 4.994 4.660 0.000 0.000 0.339 161 W C 1.592 177.700 176.519 -0.684 0.000 1.294 161 W CA 0.090 57.075 57.345 -0.600 0.000 1.231 161 W CB 0.473 29.354 29.460 -0.965 0.000 1.143 161 W HN 0.252 nan 8.180 nan 0.000 0.571 162 E N 0.416 120.364 120.200 -0.421 0.000 2.204 162 E HA -0.273 4.077 4.350 0.000 0.000 0.195 162 E C 1.909 178.098 176.600 -0.685 0.000 0.990 162 E CA 1.510 57.481 56.400 -0.715 0.000 0.821 162 E CB -0.251 29.185 29.700 -0.441 0.000 0.750 162 E HN 0.630 nan 8.360 nan 0.000 0.477 163 H N -0.790 118.077 119.070 -0.339 0.000 2.545 163 H HA 0.147 4.704 4.556 0.000 0.000 0.282 163 H C 1.703 176.730 175.328 -0.502 0.000 1.020 163 H CA 0.743 56.570 56.048 -0.368 0.000 1.243 163 H CB 0.034 29.523 29.762 -0.456 0.000 1.377 163 H HN 0.104 nan 8.280 nan 0.000 0.581 164 A N 0.759 123.255 122.820 -0.540 0.000 2.167 164 A HA -0.016 4.304 4.320 0.000 0.000 0.214 164 A C 1.301 178.682 177.584 -0.339 0.000 1.151 164 A CA 0.776 52.563 52.037 -0.417 0.000 0.735 164 A CB -0.486 18.297 19.000 -0.362 0.000 0.802 164 A HN 0.760 nan 8.150 nan 0.000 0.467 165 Y N -7.702 112.367 120.300 -0.386 0.000 2.580 165 Y HA 0.289 4.839 4.550 0.000 0.000 0.290 165 Y C 1.393 177.257 175.900 -0.059 0.000 0.981 165 Y CA -0.562 57.350 58.100 -0.314 0.000 1.120 165 Y CB -0.343 37.631 38.460 -0.810 0.000 1.415 165 Y HN -0.021 nan 8.280 nan 0.000 0.588 166 Y N 1.926 121.928 120.300 -0.497 0.000 2.151 166 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 166 Y C 2.111 177.967 175.900 -0.073 0.000 1.166 166 Y CA 2.518 60.476 58.100 -0.237 0.000 1.163 166 Y CB -0.206 38.066 38.460 -0.315 0.000 0.974 166 Y HN 0.247 nan 8.280 nan 0.000 0.511 167 L N -0.456 120.791 121.223 0.039 0.000 2.127 167 L HA -0.275 4.065 4.340 0.000 0.000 0.211 167 L C 2.490 179.307 176.870 -0.088 0.000 1.089 167 L CA 1.998 56.841 54.840 0.005 0.000 0.757 167 L CB -0.407 41.660 42.059 0.013 0.000 0.899 167 L HN 0.342 nan 8.230 nan 0.000 0.434 168 Q N -1.314 118.403 119.800 -0.137 0.000 2.304 168 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 168 Q C 1.433 177.160 176.000 -0.455 0.000 0.936 168 Q CA 0.674 56.280 55.803 -0.329 0.000 0.878 168 Q CB 0.250 28.713 28.738 -0.459 0.000 0.983 168 Q HN 0.452 nan 8.270 nan 0.000 0.516 169 Y N 0.293 120.585 120.300 -0.013 0.000 2.467 169 Y HA 0.260 4.810 4.550 0.000 0.000 0.250 169 Y C 0.385 176.202 175.900 -0.138 0.000 1.155 169 Y CA -0.291 57.799 58.100 -0.018 0.000 1.249 169 Y CB 0.607 39.108 38.460 0.068 0.000 1.146 169 Y HN -0.003 nan 8.280 nan 0.000 0.524 170 K N 0.444 120.666 120.400 -0.296 0.000 1.939 170 K HA -0.325 3.996 4.320 0.000 0.000 0.165 170 K C 1.046 177.278 176.600 -0.614 0.000 1.508 170 K CA 1.786 57.540 56.287 -0.889 0.000 0.525 170 K CB -1.346 30.880 32.500 -0.457 0.000 0.615 170 K HN 0.433 nan 8.250 nan 0.000 0.888 171 N N 0.901 119.437 118.700 -0.274 0.000 2.512 171 N HA -0.052 4.688 4.740 0.000 0.000 0.183 171 N C 0.078 175.645 175.510 0.096 0.000 1.073 171 N CA 1.042 54.157 53.050 0.108 0.000 0.911 171 N CB 0.011 38.575 38.487 0.129 0.000 0.964 171 N HN 0.180 nan 8.380 nan 0.000 0.447 172 V N 2.268 122.205 119.914 0.038 0.000 2.149 172 V HA 0.132 4.252 4.120 0.000 0.000 0.245 172 V C 1.873 177.903 176.094 -0.106 0.000 1.349 172 V CA -0.280 62.019 62.300 -0.002 0.000 1.289 172 V CB -0.538 31.299 31.823 0.024 0.000 1.401 172 V HN 0.252 nan 8.190 nan 0.000 0.501 173 R N 3.856 124.234 120.500 -0.203 0.000 2.117 173 R HA -0.151 4.190 4.340 0.000 0.000 0.243 173 R C -0.563 175.554 176.300 -0.305 0.000 1.143 173 R CA 1.847 57.667 56.100 -0.467 0.000 0.968 173 R CB -0.713 29.364 30.300 -0.370 0.000 0.863 173 R HN 0.493 nan 8.270 nan 0.000 0.444 174 P HA -0.117 nan 4.420 nan 0.000 0.218 174 P C 0.301 177.489 177.300 -0.186 0.000 1.148 174 P CA 1.328 64.334 63.100 -0.158 0.000 0.822 174 P CB -0.008 31.633 31.700 -0.097 0.000 0.784 175 D N -2.134 118.150 120.400 -0.194 0.000 2.144 175 D HA -0.179 4.461 4.640 0.000 0.000 0.200 175 D C 1.785 177.733 176.300 -0.586 0.000 0.978 175 D CA 1.014 54.871 54.000 -0.240 0.000 0.833 175 D CB -0.887 39.875 40.800 -0.064 0.000 0.961 175 D HN 0.194 nan 8.370 nan 0.000 0.470 176 Y N 1.203 120.956 120.300 -0.912 0.000 2.145 176 Y HA -0.106 4.444 4.550 0.000 0.000 0.286 176 Y C 2.032 177.602 175.900 -0.550 0.000 1.145 176 Y CA 1.202 58.682 58.100 -1.034 0.000 1.148 176 Y CB -0.635 37.373 38.460 -0.752 0.000 0.981 176 Y HN -0.085 nan 8.280 nan 0.000 0.507 177 L N 0.527 121.369 121.223 -0.635 0.000 2.083 177 L HA -0.205 4.135 4.340 0.000 0.000 0.209 177 L C 2.703 179.368 176.870 -0.343 0.000 1.083 177 L CA 1.853 56.320 54.840 -0.622 0.000 0.752 177 L CB -0.501 41.340 42.059 -0.362 0.000 0.899 177 L HN 0.194 nan 8.230 nan 0.000 0.433 178 K N 0.023 120.327 120.400 -0.161 0.000 2.057 178 K HA -0.180 4.140 4.320 0.000 0.000 0.207 178 K C 2.039 178.669 176.600 0.049 0.000 1.049 178 K CA 1.329 57.648 56.287 0.053 0.000 0.931 178 K CB -0.057 32.439 32.500 -0.008 0.000 0.714 178 K HN 0.289 nan 8.250 nan 0.000 0.440 179 A N 1.176 123.932 122.820 -0.106 0.000 1.968 179 A HA -0.066 4.254 4.320 0.000 0.000 0.217 179 A C 2.033 179.549 177.584 -0.112 0.000 1.169 179 A CA 0.889 52.921 52.037 -0.008 0.000 0.638 179 A CB -0.434 18.634 19.000 0.114 0.000 0.812 179 A HN 0.453 nan 8.150 nan 0.000 0.446 180 I N -1.574 118.797 120.570 -0.331 0.000 2.567 180 I HA -0.246 3.924 4.170 0.000 0.000 0.257 180 I C 1.877 177.755 176.117 -0.398 0.000 1.184 180 I CA 0.959 62.009 61.300 -0.417 0.000 1.451 180 I CB -0.087 37.496 38.000 -0.694 0.000 1.089 180 I HN 0.609 nan 8.210 nan 0.000 0.441 181 W N 0.849 122.045 121.300 -0.175 0.000 2.421 181 W HA -0.150 4.511 4.660 0.000 0.000 0.270 181 W C 1.972 178.450 176.519 -0.070 0.000 1.233 181 W CA 0.883 58.185 57.345 -0.072 0.000 1.226 181 W CB -0.696 28.754 29.460 -0.017 0.000 1.121 181 W HN 0.188 nan 8.180 nan 0.000 0.579 182 N N -0.402 118.275 118.700 -0.037 0.000 2.494 182 N HA -0.071 4.669 4.740 0.000 0.000 0.182 182 N C 1.111 176.490 175.510 -0.220 0.000 1.076 182 N CA 1.161 54.080 53.050 -0.218 0.000 0.908 182 N CB 0.061 38.101 38.487 -0.746 0.000 0.967 182 N HN 0.064 nan 8.380 nan 0.000 0.449 183 V N -2.341 117.458 119.914 -0.192 0.000 3.159 183 V HA 0.357 4.477 4.120 0.000 0.000 0.333 183 V C 0.000 175.972 176.094 -0.204 0.000 1.424 183 V CA -0.497 61.706 62.300 -0.162 0.000 1.125 183 V CB -0.232 31.510 31.823 -0.136 0.000 1.075 183 V HN -0.029 nan 8.190 nan 0.000 0.482 184 I N 3.050 123.479 120.570 -0.235 0.000 2.556 184 I HA 0.238 4.408 4.170 0.000 0.000 0.284 184 I C 0.530 176.376 176.117 -0.451 0.000 1.114 184 I CA 0.497 61.531 61.300 -0.444 0.000 1.418 184 I CB 0.499 38.085 38.000 -0.691 0.000 1.394 184 I HN 0.296 nan 8.210 nan 0.000 0.552 185 N N 6.379 124.860 118.700 -0.364 0.000 2.807 185 N HA 0.040 4.781 4.740 0.000 0.000 0.259 185 N C 0.665 176.074 175.510 -0.169 0.000 1.149 185 N CA -0.199 52.743 53.050 -0.181 0.000 1.042 185 N CB 0.014 38.459 38.487 -0.070 0.000 1.367 185 N HN 0.440 nan 8.380 nan 0.000 0.516 186 W N 1.110 122.453 121.300 0.071 0.000 2.421 186 W HA -0.072 4.588 4.660 0.000 0.000 0.270 186 W C 1.998 178.550 176.519 0.055 0.000 1.233 186 W CA 0.167 57.554 57.345 0.070 0.000 1.226 186 W CB 0.248 29.733 29.460 0.043 0.000 1.121 186 W HN 0.570 nan 8.180 nan 0.000 0.579 187 E N 0.701 121.033 120.200 0.220 0.000 2.106 187 E HA -0.250 4.100 4.350 0.000 0.000 0.192 187 E C 2.130 178.810 176.600 0.133 0.000 0.984 187 E CA 1.182 57.675 56.400 0.155 0.000 0.806 187 E CB -0.425 29.341 29.700 0.110 0.000 0.750 187 E HN 0.245 nan 8.360 nan 0.000 0.458 188 N N 0.309 119.073 118.700 0.106 0.000 2.171 188 N HA -0.125 4.615 4.740 0.000 0.000 0.184 188 N C 1.940 177.524 175.510 0.123 0.000 1.021 188 N CA 1.216 54.323 53.050 0.095 0.000 0.854 188 N CB 0.122 38.651 38.487 0.070 0.000 0.994 188 N HN 0.067 nan 8.380 nan 0.000 0.426 189 V N 1.126 121.125 119.914 0.142 0.000 2.343 189 V HA -0.188 3.932 4.120 0.000 0.000 0.247 189 V C 2.367 178.611 176.094 0.249 0.000 1.051 189 V CA 1.957 64.381 62.300 0.207 0.000 1.036 189 V CB -1.019 30.970 31.823 0.277 0.000 0.654 189 V HN 0.392 nan 8.190 nan 0.000 0.451 190 T N -0.504 114.198 114.554 0.247 0.000 2.746 190 T HA -0.204 4.146 4.350 0.000 0.000 0.267 190 T C 1.820 176.637 174.700 0.195 0.000 1.039 190 T CA 1.677 63.913 62.100 0.226 0.000 1.142 190 T CB -0.240 68.734 68.868 0.177 0.000 0.866 190 T HN 0.591 nan 8.240 nan 0.000 0.444 191 E N 0.833 121.117 120.200 0.141 0.000 2.058 191 E HA -0.143 4.207 4.350 0.000 0.000 0.194 191 E C 2.575 179.221 176.600 0.078 0.000 0.997 191 E CA 0.985 57.441 56.400 0.093 0.000 0.801 191 E CB -0.116 29.630 29.700 0.077 0.000 0.746 191 E HN 0.401 nan 8.360 nan 0.000 0.450 192 R N -0.339 120.226 120.500 0.108 0.000 2.096 192 R HA -0.168 4.172 4.340 0.000 0.000 0.235 192 R C 2.326 178.669 176.300 0.071 0.000 1.127 192 R CA 1.341 57.496 56.100 0.091 0.000 0.968 192 R CB -0.366 30.011 30.300 0.129 0.000 0.861 192 R HN 0.269 nan 8.270 nan 0.000 0.440 193 Y N 1.096 121.391 120.300 -0.009 0.000 2.163 193 Y HA -0.176 4.375 4.550 0.000 0.000 0.288 193 Y C 2.143 177.942 175.900 -0.168 0.000 1.136 193 Y CA 1.434 59.476 58.100 -0.097 0.000 1.147 193 Y CB -0.040 38.400 38.460 -0.034 0.000 0.987 193 Y HN -0.112 nan 8.280 nan 0.000 0.509 194 M N 0.143 119.638 119.600 -0.175 0.000 2.213 194 M HA -0.115 4.366 4.480 0.000 0.000 0.263 194 M C 2.374 178.528 176.300 -0.244 0.000 1.062 194 M CA 1.478 56.628 55.300 -0.250 0.000 1.105 194 M CB -1.845 30.719 32.600 -0.060 0.000 1.385 194 M HN 0.466 nan 8.290 nan 0.000 0.417 195 A N -0.126 122.596 122.820 -0.163 0.000 2.070 195 A HA -0.049 4.271 4.320 0.000 0.000 0.220 195 A C 1.456 178.940 177.584 -0.168 0.000 1.159 195 A CA 1.191 53.155 52.037 -0.123 0.000 0.656 195 A CB -0.702 18.262 19.000 -0.060 0.000 0.800 195 A HN 0.661 nan 8.150 nan 0.000 0.453 196 C N 0.000 119.121 119.300 -0.299 0.000 2.653 196 C HA 0.000 4.460 4.460 0.000 0.000 0.325 196 C CA 0.000 58.827 59.018 -0.318 0.000 1.963 196 C CB 0.000 27.626 27.740 -0.190 0.000 2.134 196 C HN 0.000 nan 8.230 nan 0.000 0.568