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_A 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 1.775 120.831 119.070 -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 31.848 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 0.364 4.834 4.470 0.000 0.000 0.287 3 S C -0.716 173.906 174.600 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 0.362 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 -2.129 174.757 176.870 0.026 0.000 1.108 4 L CA -1.259 53.519 54.840 -0.103 0.000 0.852 4 L CB -0.057 41.874 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 -0.425 62.781 63.100 0.176 0.000 0.786 5 P CB 0.770 32.632 31.700 0.271 0.000 0.927 6 D N 1.296 121.729 120.400 0.054 0.000 2.372 6 D HA 0.142 4.782 4.640 0.000 0.000 0.243 6 D C 0.302 176.461 176.300 -0.236 0.000 1.121 6 D CA -0.016 53.950 54.000 -0.055 0.000 0.898 6 D CB 0.710 41.459 40.800 -0.085 0.000 1.202 6 D HN 0.172 nan 8.370 nan 0.000 0.428 7 L N 3.728 124.618 121.223 -0.556 0.000 2.426 7 L HA 0.152 4.492 4.340 0.000 0.000 0.271 7 L C -1.213 175.258 176.870 -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 -1.379 175.724 177.300 -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 5.122 4.550 -0.001 0.000 0.333 9 Y C -0.739 175.029 175.900 -0.220 0.000 1.242 9 Y CA -2.317 55.700 58.100 -0.139 0.000 1.059 9 Y CB -0.318 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 -0.186 120.260 120.400 0.077 0.000 2.372 10 D HA 0.114 4.754 4.640 0.000 0.000 0.243 10 D C 0.372 176.709 176.300 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 1.346 121.671 120.300 0.042 0.000 2.241 11 Y HA -0.001 4.549 4.550 -0.001 0.000 0.286 11 Y C 2.357 178.297 175.900 0.068 0.000 1.166 11 Y CA 1.482 59.611 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 0.557 nan 8.280 nan 0.000 0.529 12 G N -1.605 107.313 108.800 0.196 0.000 3.189 12 G HA2 0.221 4.181 3.960 0.000 0.000 0.225 12 G HA3 0.221 4.181 3.960 0.000 0.000 0.225 12 G C 1.687 176.629 174.900 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 0.507 123.367 122.820 0.067 0.000 2.070 13 A HA 0.144 4.464 4.320 0.000 0.000 0.220 13 A C 1.983 179.538 177.584 -0.049 0.000 1.159 13 A CA 0.649 52.687 52.037 0.001 0.000 0.656 13 A CB -0.164 18.830 19.000 -0.011 0.000 0.800 13 A HN 0.382 nan 8.150 nan 0.000 0.453 14 L N -0.065 121.139 121.223 -0.032 0.000 2.628 14 L HA 0.110 4.450 4.340 0.000 0.000 0.229 14 L C 0.069 176.978 176.870 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 2.220 122.433 120.200 0.021 0.000 2.415 15 E HA 0.018 4.368 4.350 0.000 0.000 0.262 15 E C -1.443 175.069 176.600 -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 30.461 29.700 -0.019 0.000 0.950 15 E HN 0.054 nan 8.360 nan 0.000 0.438 16 P HA 0.029 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 0.433 63.392 63.100 -0.236 0.000 0.833 16 P CB 0.308 31.879 31.700 -0.214 0.000 1.231 17 H N 0.751 119.887 119.070 0.111 0.000 2.353 17 H HA 0.106 4.663 4.556 0.001 0.000 0.300 17 H C 1.010 176.497 175.328 0.265 0.000 1.090 17 H CA 0.950 57.104 56.048 0.177 0.000 1.327 17 H CB 0.124 29.951 29.762 0.108 0.000 1.383 17 H HN 0.232 nan 8.280 nan 0.000 0.508 18 I N 2.676 123.413 120.570 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 1.743 39.938 38.000 0.324 0.000 1.223 18 I HN 0.110 nan 8.210 nan 0.000 0.435 19 N N 5.017 123.782 118.700 0.108 0.000 2.444 19 N HA 0.210 4.950 4.740 0.000 0.000 0.255 19 N C 1.004 176.567 175.510 0.089 0.000 1.255 19 N CA -0.023 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 0.365 123.230 122.820 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 1.808 53.899 52.037 0.090 0.000 0.631 20 A CB -1.072 17.980 19.000 0.088 0.000 0.814 20 A HN 0.893 nan 8.150 nan 0.000 0.446 21 Q N -0.459 119.351 119.800 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 57.476 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 0.737 nan 8.270 nan 0.000 0.426 22 I N 0.119 120.724 120.570 0.058 0.000 2.179 22 I HA -0.294 3.876 4.170 0.000 0.000 0.242 22 I C 2.308 178.540 176.117 0.192 0.000 1.088 22 I CA 0.784 62.152 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 -0.041 119.674 119.600 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 -1.303 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 0.305 119.870 119.800 -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 56.489 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 -0.667 120.503 121.223 -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 -1.541 117.671 119.070 0.236 0.000 2.319 26 H HA -0.269 4.287 4.556 -0.000 0.000 0.299 26 H C 2.391 178.009 175.328 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 -0.245 119.000 119.070 0.292 0.000 2.294 27 H HA -0.056 4.500 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 2.057 58.193 56.048 0.146 0.000 1.343 27 H CB -0.280 29.388 29.762 -0.156 0.000 1.396 27 H HN 0.276 nan 8.280 nan 0.000 0.506 28 S N -0.449 115.233 115.700 -0.030 0.000 2.481 28 S HA 0.007 4.477 4.470 0.000 0.000 0.231 28 S C 1.524 176.050 174.600 -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 0.260 nan 8.310 nan 0.000 0.520 29 K N 0.576 120.913 120.400 -0.105 0.000 2.313 29 K HA 0.269 4.589 4.320 0.000 0.000 0.215 29 K C 2.051 178.485 176.600 -0.276 0.000 1.109 29 K CA 0.677 56.839 56.287 -0.209 0.000 0.895 29 K CB -1.006 31.320 32.500 -0.290 0.000 1.234 29 K HN 0.382 nan 8.250 nan 0.000 0.463 30 H N 0.640 119.618 119.070 -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 57.669 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 1.428 57.515 56.048 0.064 0.000 1.327 31 H CB -0.342 29.596 29.762 0.293 0.000 1.383 31 H HN 0.356 nan 8.280 nan 0.000 0.508 32 A N 0.851 123.669 122.820 -0.004 0.000 1.908 32 A HA -0.108 4.212 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 2.155 54.130 52.037 -0.104 0.000 0.627 32 A CB -1.220 17.689 19.000 -0.152 0.000 0.818 32 A HN 0.558 nan 8.150 nan 0.000 0.445 33 A N -1.298 121.439 122.820 -0.138 0.000 1.877 33 A HA -0.128 4.192 4.320 0.000 0.000 0.216 33 A C 2.111 179.647 177.584 -0.080 0.000 1.186 33 A CA 1.534 53.467 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 -0.342 119.979 120.300 0.035 0.000 2.165 34 Y HA -0.218 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 1.058 59.194 58.100 0.060 0.000 1.164 34 Y CB -0.276 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 0.436 120.453 119.914 0.172 0.000 2.295 35 V HA -0.313 3.807 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 1.974 64.248 62.300 -0.043 0.000 1.024 35 V CB -0.595 31.147 31.823 -0.134 0.000 0.648 35 V HN 0.480 nan 8.190 nan 0.000 0.447 36 N N 0.761 119.456 118.700 -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 1.806 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 4.634 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 1.765 123.023 121.223 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 -0.691 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 -0.472 118.269 118.700 0.068 0.000 2.120 39 N HA -0.149 4.591 4.740 0.000 0.000 0.188 39 N C 1.895 177.450 175.510 0.076 0.000 1.024 39 N CA 1.720 54.831 53.050 0.100 0.000 0.852 39 N CB -0.452 38.078 38.487 0.071 0.000 1.003 39 N HN 0.305 nan 8.380 nan 0.000 0.424 40 V N 1.168 121.117 119.914 0.058 0.000 2.343 40 V HA -0.190 3.930 4.120 0.000 0.000 0.247 40 V C 2.213 178.348 176.094 0.069 0.000 1.051 40 V CA 1.755 64.087 62.300 0.053 0.000 1.036 40 V CB -0.921 30.928 31.823 0.042 0.000 0.654 40 V HN 0.343 nan 8.190 nan 0.000 0.451 41 T N -0.555 114.046 114.554 0.079 0.000 2.777 41 T HA -0.183 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 1.512 63.672 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 1.404 121.668 120.200 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 57.495 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 -0.494 119.960 120.400 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 1.909 122.225 120.300 0.027 0.000 2.242 45 Y HA -0.251 4.299 4.550 -0.000 0.000 0.291 45 Y C 2.576 178.489 175.900 0.023 0.000 1.137 45 Y CA 1.545 59.661 58.100 0.026 0.000 1.181 45 Y CB -0.077 38.401 38.460 0.030 0.000 0.989 45 Y HN 0.050 nan 8.280 nan 0.000 0.527 46 Q N 0.759 120.694 119.800 0.225 0.000 2.084 46 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 46 Q C 1.903 177.942 176.000 0.065 0.000 0.978 46 Q CA 2.280 58.171 55.803 0.147 0.000 0.844 46 Q CB -0.213 28.586 28.738 0.102 0.000 0.898 46 Q HN 0.598 nan 8.270 nan 0.000 0.426 47 E N -0.614 119.606 120.200 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 0.861 57.262 56.400 0.001 0.000 0.801 47 E CB -0.234 29.467 29.700 0.000 0.000 0.750 47 E HN 0.482 nan 8.360 nan 0.000 0.452 48 A N 1.291 124.054 122.820 -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 1.086 53.024 52.037 -0.166 0.000 0.620 48 A CB -0.562 18.247 19.000 -0.319 0.000 0.822 48 A HN 0.211 nan 8.150 nan 0.000 0.443 49 L N -0.257 120.880 121.223 -0.144 0.000 2.046 49 L HA -0.049 4.291 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 2.075 56.891 54.840 -0.040 0.000 0.747 49 L CB -0.759 41.363 42.059 0.105 0.000 0.896 49 L HN 0.353 nan 8.230 nan 0.000 0.432 50 A N 0.106 122.928 122.820 0.003 0.000 1.940 50 A HA -0.231 4.089 4.320 0.000 0.000 0.219 50 A C 2.049 179.631 177.584 -0.004 0.000 1.176 50 A CA 1.963 54.004 52.037 0.007 0.000 0.631 50 A CB -0.602 18.404 19.000 0.011 0.000 0.814 50 A HN 0.658 nan 8.150 nan 0.000 0.446 51 K N -1.623 118.766 120.400 -0.017 0.000 2.397 51 K HA 0.396 4.716 4.320 0.000 0.000 0.202 51 K C 0.794 177.381 176.600 -0.022 0.000 1.022 51 K CA 0.465 56.742 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 0.720 nan 8.250 nan 0.000 0.514 52 G N 2.077 110.862 108.800 -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 -0.555 174.323 174.900 -0.038 0.000 1.024 52 G CA 0.477 45.562 45.100 -0.025 0.000 0.784 52 G HN 0.590 nan 8.290 nan 0.000 0.507 53 D N 0.385 120.749 120.400 -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 -0.001 53.959 54.000 -0.066 0.000 0.967 53 D CB 0.760 41.516 40.800 -0.074 0.000 1.059 53 D HN 0.055 nan 8.370 nan 0.000 0.512 54 V N 3.296 123.176 119.914 -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 -0.563 31.249 31.823 -0.018 0.000 0.666 54 V HN 0.523 nan 8.190 nan 0.000 0.456 55 T N 0.518 115.049 114.554 -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 63.878 62.100 -0.029 0.000 1.148 55 T CB -0.416 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 1.562 53.545 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 0.559 nan 8.150 nan 0.000 0.444 57 Q N -0.555 119.110 119.800 -0.224 0.000 2.084 57 Q HA -0.118 4.222 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 1.634 57.234 55.803 -0.339 0.000 0.844 57 Q CB -0.310 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 0.366 120.937 120.570 0.001 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 -0.338 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 0.624 123.458 122.820 0.024 0.000 2.019 59 A HA -0.097 4.223 4.320 0.000 0.000 0.219 59 A C 2.180 179.795 177.584 0.052 0.000 1.164 59 A CA 1.241 53.296 52.037 0.030 0.000 0.644 59 A CB -0.614 18.393 19.000 0.013 0.000 0.805 59 A HN 0.430 nan 8.150 nan 0.000 0.449 60 L N -0.855 120.411 121.223 0.070 0.000 2.558 60 L HA -0.069 4.271 4.340 0.000 0.000 0.225 60 L C 2.473 179.433 176.870 0.149 0.000 1.128 60 L CA 0.212 55.123 54.840 0.117 0.000 0.868 60 L CB -0.311 41.843 42.059 0.158 0.000 1.006 60 L HN 0.464 nan 8.230 nan 0.000 0.454 61 Q N 0.423 120.307 119.800 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 57.538 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 -0.149 nan 4.420 nan 0.000 0.216 62 P C 0.902 178.254 177.300 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 -0.815 122.060 122.820 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 1.299 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 2.466 179.343 176.870 0.011 0.000 1.085 64 L CA 2.210 57.075 54.840 0.040 0.000 0.755 64 L CB -0.232 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 -0.540 119.873 120.400 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 1.251 57.539 56.287 0.003 0.000 0.933 65 K CB -0.192 32.320 32.500 0.019 0.000 0.714 65 K HN 0.414 nan 8.250 nan 0.000 0.438 66 A N 1.602 124.452 122.820 0.050 0.000 1.877 66 A HA -0.168 4.152 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 1.744 53.821 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 -0.232 118.499 118.700 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 54.350 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 0.650 109.428 108.800 -0.038 0.000 2.404 68 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 68 G HA3 -0.153 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 1.047 46.105 45.100 -0.069 0.000 0.780 68 G HN 0.392 nan 8.290 nan 0.000 0.537 69 G N 0.783 109.502 108.800 -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 1.782 176.510 174.900 -0.287 0.000 1.150 69 G CA 1.340 46.322 45.100 -0.197 0.000 0.776 69 G HN 0.580 nan 8.290 nan 0.000 0.542 70 G N 0.098 108.654 108.800 -0.406 0.000 2.440 70 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 70 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 70 G C 1.614 176.396 174.900 -0.197 0.000 1.154 70 G CA 1.504 46.192 45.100 -0.687 0.000 0.767 70 G HN 0.553 nan 8.290 nan 0.000 0.552 71 H N 0.772 119.750 119.070 -0.153 0.000 2.299 71 H HA 0.086 4.641 4.556 -0.000 0.000 0.302 71 H C 2.533 177.834 175.328 -0.044 0.000 1.078 71 H CA 1.499 57.574 56.048 0.045 0.000 1.323 71 H CB -0.351 29.463 29.762 0.088 0.000 1.381 71 H HN 0.320 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 1.490 62.601 61.300 -0.316 0.000 1.334 72 I CB -0.373 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 0.340 118.768 118.700 -0.454 0.000 2.069 73 N HA -0.215 4.525 4.740 0.000 0.000 0.191 73 N C 1.831 176.918 175.510 -0.705 0.000 1.031 73 N CA 1.733 54.336 53.050 -0.746 0.000 0.852 73 N CB -0.789 36.858 38.487 -1.400 0.000 1.018 73 N HN 0.487 nan 8.380 nan 0.000 0.423 74 H N 0.023 118.762 119.070 -0.551 0.000 2.423 74 H HA 0.150 4.706 4.556 0.000 0.000 0.297 74 H C 2.167 177.033 175.328 -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 -0.927 0.000 1.395 74 H HN 0.110 nan 8.280 nan 0.000 0.530 75 S N 0.031 115.580 115.700 -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 1.227 59.459 58.200 0.054 0.000 0.999 75 S CB -0.175 63.006 63.200 -0.031 0.000 0.844 75 S HN 0.307 nan 8.310 nan 0.000 0.459 76 I N 0.206 120.749 120.570 -0.045 0.000 2.252 76 I HA -0.147 4.023 4.170 0.000 0.000 0.245 76 I C 2.114 178.294 176.117 0.104 0.000 1.102 76 I CA 0.984 62.322 61.300 0.063 0.000 1.385 76 I CB -0.334 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 1.244 121.078 119.950 -0.194 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 -0.747 38.048 39.000 -0.342 0.000 0.984 77 F HN 0.059 nan 8.300 nan 0.000 0.477 78 W N 0.049 121.448 121.300 0.165 0.000 2.342 78 W HA -0.231 4.429 4.660 0.001 0.000 0.297 78 W C 2.631 179.192 176.519 0.070 0.000 1.213 78 W CA 1.192 58.585 57.345 0.081 0.000 1.251 78 W CB -1.184 28.340 29.460 0.107 0.000 1.136 78 W HN 0.110 nan 8.180 nan 0.000 0.526 79 T N -2.907 111.805 114.554 0.264 0.000 3.055 79 T HA -0.054 4.296 4.350 0.000 0.000 0.265 79 T C 1.124 175.885 174.700 0.101 0.000 1.111 79 T CA 1.155 63.361 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 0.362 119.082 118.700 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 -0.535 120.625 121.223 -0.106 0.000 2.330 81 L HA 0.561 4.901 4.340 0.000 0.000 0.271 81 L C -0.207 176.601 176.870 -0.105 0.000 1.013 81 L CA -0.715 54.027 54.840 -0.164 0.000 0.816 81 L CB 1.986 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 0.569 116.133 115.700 -0.226 0.000 2.542 82 S HA 0.420 4.890 4.470 0.000 0.000 0.276 82 S C -2.403 172.063 174.600 -0.225 0.000 1.148 82 S CA -0.851 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 0.287 177.564 177.300 -0.037 0.000 1.153 83 P CA 0.809 63.835 63.100 -0.123 0.000 0.777 83 P CB -0.037 31.601 31.700 -0.102 0.000 0.794 84 N N -0.329 118.355 118.700 -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 0.144 53.200 53.050 0.011 0.000 0.845 84 N CB 0.579 39.081 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 45.631 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 0.202 4.162 3.960 0.000 0.000 0.242 87 G HA3 0.202 4.162 3.960 0.000 0.000 0.242 87 G C -0.143 174.780 174.900 0.038 0.000 1.277 87 G CA 1.027 46.211 45.100 0.140 0.000 0.910 87 G HN 1.621 nan 8.290 nan 0.000 0.576 88 E N 1.170 121.176 120.200 -0.324 0.000 2.299 88 E HA 0.569 4.919 4.350 0.000 0.000 0.265 88 E C -2.293 173.729 176.600 -0.964 0.000 0.911 88 E CA -1.631 54.174 56.400 -0.993 0.000 0.789 88 E CB 2.697 31.773 29.700 -1.040 0.000 1.246 88 E HN 0.489 nan 8.360 nan 0.000 0.427 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 -0.346 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 -1.413 118.835 120.400 -0.253 0.000 2.399 90 K HA 0.619 4.939 4.320 0.000 0.000 0.260 90 K C 0.488 177.020 176.600 -0.113 0.000 1.049 90 K CA -0.266 55.916 56.287 -0.176 0.000 0.890 90 K CB 0.425 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 1.033 109.786 108.800 -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 0.657 175.534 174.900 -0.039 0.000 1.234 91 G CA 0.631 45.708 45.100 -0.038 0.000 0.944 91 G HN 0.688 nan 8.290 nan 0.000 0.568 92 E N -0.471 119.737 120.200 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 1.353 57.782 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 2.242 178.921 176.870 -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 41.245 42.059 -0.281 0.000 0.891 93 L HN 0.143 nan 8.230 nan 0.000 0.431 94 L N -0.230 120.848 121.223 -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 1.884 56.587 54.840 -0.229 0.000 0.749 94 L CB -0.762 41.156 42.059 -0.235 0.000 0.893 94 L HN 0.442 nan 8.230 nan 0.000 0.432 95 E N -0.526 119.610 120.200 -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 1.306 124.079 122.820 -0.078 0.000 1.908 96 A HA -0.184 4.136 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 1.124 53.127 52.037 -0.057 0.000 0.627 96 A CB -0.587 18.322 19.000 -0.150 0.000 0.818 96 A HN 0.143 nan 8.150 nan 0.000 0.445 97 I N -0.711 119.815 120.570 -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 1.553 62.886 61.300 0.056 0.000 1.385 97 I CB -0.282 37.674 38.000 -0.074 0.000 1.064 97 I HN 0.308 nan 8.210 nan 0.000 0.414 98 K N 0.183 120.607 120.400 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 0.917 57.232 56.287 0.046 0.000 0.931 98 K CB -0.191 32.316 32.500 0.013 0.000 0.714 98 K HN 0.171 nan 8.250 nan 0.000 0.440 99 R N 1.323 121.813 120.500 -0.016 0.000 2.075 99 R HA -0.140 4.200 4.340 0.000 0.000 0.232 99 R C 0.956 177.193 176.300 -0.105 0.000 1.126 99 R CA 1.772 57.850 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 -1.175 119.096 120.400 -0.215 0.000 2.327 100 D HA -0.024 4.616 4.640 0.000 0.000 0.205 100 D C 0.823 176.700 176.300 -0.705 0.000 0.989 100 D CA 0.748 54.438 54.000 -0.517 0.000 0.873 100 D CB 0.176 40.512 40.800 -0.772 0.000 0.955 100 D HN 0.214 nan 8.370 nan 0.000 0.515 101 F N -0.877 119.083 119.950 0.016 0.000 2.746 101 F HA 0.330 4.858 4.527 0.000 0.000 0.320 101 F C 1.889 177.705 175.800 0.027 0.000 1.097 101 F CA 0.154 58.179 58.000 0.041 0.000 1.195 101 F CB 1.039 40.109 39.000 0.116 0.000 1.056 101 F HN 0.017 nan 8.300 nan 0.000 0.562 102 G N 0.559 109.436 108.800 0.128 0.000 2.729 102 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 102 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 102 G C 0.347 175.298 174.900 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 2.033 60.032 58.000 -0.001 0.000 1.275 104 F CB -0.492 38.444 39.000 -0.107 0.000 1.008 104 F HN 0.693 nan 8.300 nan 0.000 0.480 105 D N 0.393 120.714 120.400 -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 1.269 55.094 54.000 -0.291 0.000 0.834 105 D CB -0.252 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 0.469 56.699 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 2.507 122.267 119.950 -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 59.179 58.000 -0.542 0.000 1.239 107 F CB -0.139 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 -0.262 4.058 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 1.897 57.392 56.287 -1.320 0.000 0.928 108 K CB -0.448 31.142 32.500 -1.516 0.000 0.713 108 K HN 0.499 nan 8.250 nan 0.000 0.442 109 E N 1.046 120.934 120.200 -0.521 0.000 2.051 109 E HA -0.210 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 1.196 57.412 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 0.472 120.701 120.400 -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 -0.573 31.818 32.500 -0.181 0.000 0.713 110 K HN 0.212 nan 8.250 nan 0.000 0.439 111 L N 1.500 122.511 121.223 -0.354 0.000 2.093 111 L HA -0.099 4.241 4.340 0.000 0.000 0.208 111 L C 2.034 178.828 176.870 -0.126 0.000 1.085 111 L CA 1.833 56.534 54.840 -0.231 0.000 0.755 111 L CB -0.838 41.019 42.059 -0.337 0.000 0.904 111 L HN 0.107 nan 8.230 nan 0.000 0.435 112 T N -0.196 114.300 114.554 -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 1.360 63.429 62.100 -0.051 0.000 1.146 112 T CB -0.466 68.393 68.868 -0.015 0.000 0.865 112 T HN 0.518 nan 8.240 nan 0.000 0.435 113 A N 1.461 124.229 122.820 -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 1.936 53.933 52.037 -0.066 0.000 0.623 113 A CB -1.122 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 2.430 180.000 177.584 -0.025 0.000 1.175 114 A CA 2.071 54.098 52.037 -0.015 0.000 0.628 114 A CB -0.725 18.281 19.000 0.010 0.000 0.814 114 A HN 0.462 nan 8.150 nan 0.000 0.444 115 S N -0.552 115.112 115.700 -0.060 0.000 2.371 115 S HA -0.077 4.393 4.470 0.000 0.000 0.224 115 S C 1.796 176.348 174.600 -0.081 0.000 1.029 115 S CA 1.289 59.438 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 1.645 121.508 119.914 -0.084 0.000 2.667 116 V HA -0.036 4.084 4.120 0.000 0.000 0.252 116 V C 2.424 178.487 176.094 -0.052 0.000 1.065 116 V CA 1.643 63.895 62.300 -0.080 0.000 1.083 116 V CB -1.171 30.603 31.823 -0.083 0.000 0.692 116 V HN 0.584 nan 8.190 nan 0.000 0.468 117 G N -0.218 108.558 108.800 -0.040 0.000 2.650 117 G HA2 -0.034 3.926 3.960 0.000 0.000 0.214 117 G HA3 -0.034 3.926 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 0.068 45.153 45.100 -0.025 0.000 0.789 117 G HN 0.377 nan 8.290 nan 0.000 0.536 118 V N 1.896 121.796 119.914 -0.023 0.000 2.493 118 V HA 0.032 4.152 4.120 0.000 0.000 0.292 118 V C 0.046 176.118 176.094 -0.038 0.000 1.016 118 V CA 0.122 62.409 62.300 -0.022 0.000 1.097 118 V CB 1.026 32.834 31.823 -0.026 0.000 0.947 118 V HN 0.261 nan 8.190 nan 0.000 0.479 119 Q N 3.908 123.685 119.800 -0.037 0.000 2.322 119 Q HA 0.528 4.868 4.340 0.000 0.000 0.256 119 Q C 0.727 176.678 176.000 -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 2.726 111.460 108.800 -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 44.576 45.100 -0.184 0.000 0.926 120 G HN 0.530 nan 8.290 nan 0.000 0.581 121 S N 0.432 115.841 115.700 -0.484 0.000 2.585 121 S HA 0.833 5.303 4.470 0.000 0.000 0.277 121 S C 0.664 174.966 174.600 -0.496 0.000 1.241 121 S CA 0.741 58.416 58.200 -0.875 0.000 1.041 121 S CB 1.245 63.273 63.200 -1.954 0.000 0.987 121 S HN 2.216 nan 8.310 nan 0.000 0.512 122 G N 0.551 109.179 108.800 -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 -2.653 172.330 174.900 0.139 0.000 1.274 122 G CA -0.852 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 -0.679 120.661 121.300 0.066 0.000 3.032 123 W HA 0.658 5.317 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 -0.290 56.987 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 0.998 109.745 108.800 -0.088 0.000 2.379 124 G HA2 0.636 4.596 3.960 0.000 0.000 0.327 124 G HA3 0.636 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 0.431 nan 8.290 nan 0.000 0.466 125 W N 1.045 122.422 121.300 0.128 0.000 2.936 125 W HA 0.526 5.186 4.660 0.000 0.000 0.338 125 W C -0.775 175.851 176.519 0.178 0.000 1.121 125 W CA -0.929 56.502 57.345 0.142 0.000 1.209 125 W CB 2.431 31.958 29.460 0.111 0.000 1.420 125 W HN 0.445 nan 8.180 nan 0.000 0.516 126 L N 3.194 124.729 121.223 0.520 0.000 2.280 126 L HA 0.923 5.263 4.340 0.000 0.000 0.287 126 L C -0.136 177.016 176.870 0.468 0.000 1.023 126 L CA -0.053 55.081 54.840 0.490 0.000 0.819 126 L CB 0.436 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 3.268 112.309 108.800 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 -1.898 173.227 174.900 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 1.311 121.370 119.950 0.181 0.000 2.467 128 F HA 0.492 5.019 4.527 0.000 0.000 0.336 128 F C -0.135 175.742 175.800 0.127 0.000 1.123 128 F CA -1.449 56.664 58.000 0.189 0.000 0.964 128 F CB 1.930 41.043 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 0.743 175.811 175.510 -0.736 0.000 1.067 129 N CA 0.147 52.936 53.050 -0.436 0.000 0.939 129 N CB 0.768 39.123 38.487 -0.220 0.000 1.201 129 N HN 0.797 nan 8.380 nan 0.000 0.511 130 K N 1.767 121.935 120.400 -0.387 0.000 2.152 130 K HA -0.171 4.149 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 1.075 57.268 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 0.347 120.438 120.200 -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 0.872 57.182 56.400 -0.151 0.000 0.801 131 E CB 0.308 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 -0.880 119.402 120.500 -0.363 0.000 2.210 132 R HA 0.089 4.429 4.340 0.000 0.000 0.203 132 R C 1.208 177.211 176.300 -0.494 0.000 1.010 132 R CA 0.866 56.656 56.100 -0.516 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 2.287 110.801 108.800 -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 45.781 45.100 -0.229 0.000 0.775 133 G HN 0.695 nan 8.290 nan 0.000 0.501 134 H N -2.753 116.120 119.070 -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 1.277 30.980 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 0.227 0.000 2.436 135 L HA 0.236 4.576 4.340 0.000 0.000 0.265 135 L C 0.050 176.990 176.870 0.118 0.000 1.168 135 L CA 0.124 55.120 54.840 0.258 0.000 0.815 135 L CB 0.971 43.205 42.059 0.292 0.000 1.109 135 L HN 0.626 nan 8.230 nan 0.000 0.462 136 Q N 1.788 121.769 119.800 0.302 0.000 2.353 136 Q HA 0.506 4.846 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 -0.581 55.384 55.803 0.271 0.000 0.848 136 Q CB 2.538 31.373 28.738 0.162 0.000 1.390 136 Q HN 0.520 nan 8.270 nan 0.000 0.401 137 I N 2.250 123.041 120.570 0.369 0.000 2.385 137 I HA 0.765 4.935 4.170 0.000 0.000 0.294 137 I C -0.349 175.903 176.117 0.226 0.000 0.988 137 I CA -0.452 61.027 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 4.784 127.751 122.820 0.245 0.000 2.572 138 A HA 0.914 5.234 4.320 0.000 0.000 0.295 138 A C -1.338 176.401 177.584 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 20.890 19.000 0.181 0.000 1.291 138 A HN 0.752 nan 8.150 nan 0.000 0.404 139 A N 0.197 123.140 122.820 0.205 0.000 2.343 139 A HA 0.664 4.984 4.320 0.000 0.000 0.316 139 A C -0.579 177.140 177.584 0.225 0.000 1.104 139 A CA -0.391 51.777 52.037 0.218 0.000 0.768 139 A CB 0.634 19.710 19.000 0.127 0.000 1.213 139 A HN 1.232 nan 8.150 nan 0.000 0.456 140 C N 3.709 123.194 119.300 0.310 0.000 2.456 140 C HA 0.777 5.237 4.460 0.000 0.000 0.325 140 C C -2.283 172.860 174.990 0.256 0.000 1.217 140 C CA -0.989 58.182 59.018 0.255 0.000 1.687 140 C CB 1.631 29.535 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 0.681 32.427 31.700 0.076 0.000 1.008 142 N N 1.283 120.107 118.700 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 1.228 54.537 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 1.487 121.597 119.800 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 -0.138 28.609 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 -0.580 53.430 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 1.236 32.769 31.700 -0.277 0.000 0.927 146 L N 3.115 123.972 121.223 -0.609 0.000 1.955 146 L HA -0.216 4.124 4.340 0.000 0.000 0.213 146 L C 2.825 179.483 176.870 -0.354 0.000 1.072 146 L CA 2.146 56.624 54.840 -0.604 0.000 0.755 146 L CB -1.402 40.001 42.059 -1.092 0.000 0.888 146 L HN 0.464 nan 8.230 nan 0.000 0.432 147 Q N -1.051 118.540 119.800 -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 1.854 57.532 55.803 -0.207 0.000 0.846 147 Q CB -0.600 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 -3.428 111.067 114.554 -0.100 0.000 2.990 149 T HA 0.089 4.439 4.350 0.000 0.000 0.249 149 T C 2.031 176.699 174.700 -0.052 0.000 1.039 149 T CA 1.491 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 0.307 nan 8.240 nan 0.000 0.489 150 T N -3.052 111.460 114.554 -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 0.807 62.878 62.100 -0.048 0.000 0.924 150 T CB 0.063 68.906 68.868 -0.042 0.000 1.136 150 T HN 0.914 nan 8.240 nan 0.000 0.506 151 G N 1.649 110.409 108.800 -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 -0.030 174.839 174.900 -0.052 0.000 0.982 151 G CA 0.154 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 1.757 122.945 121.223 -0.059 0.000 2.397 152 L HA 0.390 4.730 4.340 0.000 0.000 0.271 152 L C 0.825 177.670 176.870 -0.043 0.000 1.148 152 L CA -0.895 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 4.608 125.208 120.570 0.051 0.000 2.352 153 I HA 0.206 4.376 4.170 0.000 0.000 0.290 153 I C -1.899 174.252 176.117 0.056 0.000 1.036 153 I CA -2.544 58.789 61.300 0.055 0.000 1.336 153 I CB 0.644 38.743 38.000 0.166 0.000 1.407 153 I HN 0.293 nan 8.210 nan 0.000 0.497 154 P HA 0.205 nan 4.420 nan 0.000 0.276 154 P C 0.142 177.544 177.300 0.169 0.000 1.235 154 P CA -0.085 62.978 63.100 -0.061 0.000 0.772 154 P CB 1.701 33.117 31.700 -0.473 0.000 0.871 155 L N 2.232 123.650 121.223 0.325 0.000 2.600 155 L HA 0.320 4.661 4.340 0.000 0.000 0.213 155 L C 0.652 177.721 176.870 0.331 0.000 1.045 155 L CA 0.271 55.299 54.840 0.314 0.000 0.863 155 L CB 0.126 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 0.240 121.713 121.223 0.416 0.000 2.505 156 L HA 0.789 5.129 4.340 0.000 0.000 0.266 156 L C -0.776 176.205 176.870 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 4.976 113.678 108.800 -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 -1.395 173.305 174.900 -0.333 0.000 1.241 157 G CA -0.523 44.024 45.100 -0.921 0.000 0.967 157 G HN 0.588 nan 8.290 nan 0.000 0.482 158 I N 1.707 122.018 120.570 -0.431 0.000 2.439 158 I HA 0.175 4.345 4.170 0.000 0.000 0.283 158 I C -1.015 174.721 176.117 -0.636 0.000 1.023 158 I CA -0.784 60.307 61.300 -0.349 0.000 1.100 158 I CB 2.082 39.862 38.000 -0.365 0.000 1.238 158 I HN 0.325 nan 8.210 nan 0.000 0.445 159 D N 6.153 125.836 120.400 -1.196 0.000 2.343 159 D HA 0.144 4.784 4.640 0.000 0.000 0.255 159 D C 0.599 176.501 176.300 -0.665 0.000 1.187 159 D CA -0.004 52.943 54.000 -1.756 0.000 0.875 159 D CB 1.482 41.011 40.800 -2.118 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 0.233 176.299 176.094 -0.047 0.000 1.397 160 V CA -1.031 61.211 62.300 -0.096 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 1.637 122.610 121.300 -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 -0.685 0.000 1.294 161 W CA 0.091 57.076 57.345 -0.600 0.000 1.231 161 W CB 0.472 29.353 29.460 -0.965 0.000 1.143 161 W HN 0.252 nan 8.180 nan 0.000 0.571 162 E N 0.416 120.363 120.200 -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 1.508 57.479 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 -0.789 118.078 119.070 -0.339 0.000 2.545 163 H HA 0.147 4.704 4.556 0.000 0.000 0.282 163 H C 1.703 176.729 175.328 -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 -0.455 0.000 1.377 163 H HN 0.104 nan 8.280 nan 0.000 0.581 164 A N 0.758 123.254 122.820 -0.540 0.000 2.167 164 A HA -0.016 4.304 4.320 0.000 0.000 0.214 164 A C 1.300 178.681 177.584 -0.339 0.000 1.151 164 A CA 0.775 52.562 52.037 -0.417 0.000 0.735 164 A CB -0.486 18.297 19.000 -0.361 0.000 0.802 164 A HN 0.760 nan 8.150 nan 0.000 0.467 165 Y N -7.703 112.366 120.300 -0.386 0.000 2.580 165 Y HA 0.289 4.839 4.550 0.000 0.000 0.290 165 Y C 1.392 177.256 175.900 -0.059 0.000 0.981 165 Y CA -0.562 57.349 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 1.925 121.927 120.300 -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 -0.205 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 -0.455 120.791 121.223 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 -1.314 118.404 119.800 -0.137 0.000 2.304 168 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 168 Q C 1.436 177.163 176.000 -0.455 0.000 0.936 168 Q CA 0.675 56.281 55.803 -0.329 0.000 0.878 168 Q CB 0.249 28.712 28.738 -0.459 0.000 0.983 168 Q HN 0.452 nan 8.270 nan 0.000 0.516 169 Y N 0.294 120.587 120.300 -0.013 0.000 2.467 169 Y HA 0.259 4.810 4.550 0.001 0.000 0.250 169 Y C 0.386 176.204 175.900 -0.138 0.000 1.155 169 Y CA -0.289 57.800 58.100 -0.018 0.000 1.249 169 Y CB 0.606 39.107 38.460 0.068 0.000 1.146 169 Y HN -0.003 nan 8.280 nan 0.000 0.524 170 K N 0.443 120.665 120.400 -0.297 0.000 1.939 170 K HA -0.325 3.995 4.320 0.000 0.000 0.165 170 K C 1.047 177.279 176.600 -0.614 0.000 1.508 170 K CA 1.786 57.539 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 0.902 119.437 118.700 -0.274 0.000 2.512 171 N HA -0.052 4.688 4.740 0.000 0.000 0.183 171 N C 0.079 175.646 175.510 0.096 0.000 1.073 171 N CA 1.045 54.160 53.050 0.108 0.000 0.911 171 N CB 0.009 38.573 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 1.873 177.904 176.094 -0.106 0.000 1.349 172 V CA -0.280 62.019 62.300 -0.002 0.000 1.289 172 V CB -0.539 31.298 31.823 0.024 0.000 1.401 172 V HN 0.252 nan 8.190 nan 0.000 0.501 173 R N 3.857 124.235 120.500 -0.203 0.000 2.117 173 R HA -0.150 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 57.666 56.100 -0.467 0.000 0.968 173 R CB -0.714 29.364 30.300 -0.371 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 -0.009 31.633 31.700 -0.097 0.000 0.784 175 D N -2.133 118.151 120.400 -0.194 0.000 2.144 175 D HA -0.179 4.461 4.640 0.000 0.000 0.200 175 D C 1.786 177.734 176.300 -0.586 0.000 0.978 175 D CA 1.015 54.871 54.000 -0.240 0.000 0.833 175 D CB -0.888 39.874 40.800 -0.064 0.000 0.961 175 D HN 0.194 nan 8.370 nan 0.000 0.470 176 Y N 1.204 120.957 120.300 -0.912 0.000 2.145 176 Y HA -0.107 4.443 4.550 -0.000 0.000 0.286 176 Y C 2.032 177.603 175.900 -0.550 0.000 1.145 176 Y CA 1.203 58.683 58.100 -1.034 0.000 1.148 176 Y CB -0.635 37.373 38.460 -0.753 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 2.704 179.368 176.870 -0.342 0.000 1.083 177 L CA 1.853 56.320 54.840 -0.622 0.000 0.752 177 L CB -0.502 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 0.025 120.328 120.400 -0.161 0.000 2.057 178 K HA -0.181 4.139 4.320 0.000 0.000 0.207 178 K C 2.039 178.668 176.600 0.049 0.000 1.049 178 K CA 1.331 57.650 56.287 0.053 0.000 0.931 178 K CB -0.057 32.438 32.500 -0.008 0.000 0.714 178 K HN 0.290 nan 8.250 nan 0.000 0.440 179 A N 1.175 123.931 122.820 -0.106 0.000 1.968 179 A HA -0.066 4.254 4.320 0.000 0.000 0.217 179 A C 2.032 179.549 177.584 -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 18.635 19.000 0.114 0.000 0.812 179 A HN 0.453 nan 8.150 nan 0.000 0.446 180 I N -1.575 118.797 120.570 -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 0.851 122.046 121.300 -0.175 0.000 2.421 181 W HA -0.150 4.510 4.660 0.000 0.000 0.270 181 W C 1.973 178.450 176.519 -0.070 0.000 1.233 181 W CA 0.886 58.187 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 -0.403 118.275 118.700 -0.037 0.000 2.494 182 N HA -0.071 4.669 4.740 0.000 0.000 0.182 182 N C 1.111 176.489 175.510 -0.220 0.000 1.076 182 N CA 1.162 54.081 53.050 -0.218 0.000 0.908 182 N CB 0.061 38.100 38.487 -0.746 0.000 0.967 182 N HN 0.064 nan 8.380 nan 0.000 0.449 183 V N -2.343 117.456 119.914 -0.191 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 61.705 62.300 -0.162 0.000 1.125 183 V CB -0.231 31.511 31.823 -0.135 0.000 1.075 183 V HN -0.029 nan 8.190 nan 0.000 0.482 184 I N 3.051 123.480 120.570 -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 0.498 61.532 61.300 -0.444 0.000 1.418 184 I CB 0.498 38.083 38.000 -0.691 0.000 1.394 184 I HN 0.296 nan 8.210 nan 0.000 0.552 185 N N 6.379 124.861 118.700 -0.364 0.000 2.807 185 N HA 0.041 4.781 4.740 0.000 0.000 0.259 185 N C 0.666 176.074 175.510 -0.169 0.000 1.149 185 N CA -0.199 52.742 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 0.702 121.034 120.200 0.220 0.000 2.106 187 E HA -0.250 4.100 4.350 0.000 0.000 0.192 187 E C 2.131 178.810 176.600 0.133 0.000 0.984 187 E CA 1.183 57.676 56.400 0.155 0.000 0.806 187 E CB -0.426 29.340 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 -0.126 4.614 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 1.217 54.324 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 1.124 121.123 119.914 0.142 0.000 2.343 189 V HA -0.188 3.932 4.120 0.000 0.000 0.247 189 V C 2.368 178.611 176.094 0.249 0.000 1.051 189 V CA 1.956 64.380 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 -0.503 114.199 114.554 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 0.832 121.117 120.200 0.141 0.000 2.058 191 E HA -0.143 4.207 4.350 0.000 0.000 0.194 191 E C 2.574 179.221 176.600 0.078 0.000 0.997 191 E CA 0.986 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 -0.338 120.226 120.500 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 1.344 57.498 56.100 0.091 0.000 0.968 192 R CB -0.367 30.010 30.300 0.129 0.000 0.861 192 R HN 0.269 nan 8.270 nan 0.000 0.440 193 Y N 1.097 121.392 120.300 -0.009 0.000 2.163 193 Y HA -0.176 4.374 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 1.435 59.477 58.100 -0.097 0.000 1.147 193 Y CB -0.040 38.399 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 4.365 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 1.479 56.629 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 -0.129 122.594 122.820 -0.163 0.000 2.070 195 A HA -0.049 4.271 4.320 0.000 0.000 0.220 195 A C 1.456 178.939 177.584 -0.168 0.000 1.159 195 A CA 1.190 53.153 52.037 -0.123 0.000 0.656 195 A CB -0.701 18.263 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