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 1zte_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAHVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.440 176.600 -0.267 0.000 0.988 1 K CA 0.000 56.163 56.287 -0.206 0.000 0.838 1 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 2 H N 0.720 119.786 119.070 -0.008 0.000 2.511 2 H HA 0.569 5.125 4.556 0.000 0.000 0.346 2 H C 0.049 175.338 175.328 -0.064 0.000 1.128 2 H CA -0.170 55.868 56.048 -0.017 0.000 1.342 2 H CB 1.622 31.318 29.762 -0.110 0.000 1.470 2 H HN 0.671 nan 8.280 nan 0.000 0.546 3 S N 1.691 117.448 115.700 0.096 0.000 2.599 3 S HA 0.325 4.795 4.470 0.000 0.000 0.287 3 S C -0.666 173.958 174.600 0.040 0.000 1.105 3 S CA -1.099 57.117 58.200 0.027 0.000 0.899 3 S CB 2.022 65.240 63.200 0.031 0.000 1.100 3 S HN 0.378 nan 8.310 nan 0.000 0.482 4 L N 3.461 124.651 121.223 -0.056 0.000 2.369 4 L HA 0.434 4.774 4.340 0.000 0.000 0.279 4 L C -2.138 174.738 176.870 0.010 0.000 1.108 4 L CA -1.309 53.449 54.840 -0.137 0.000 0.852 4 L CB -0.069 41.830 42.059 -0.267 0.000 1.169 4 L HN 0.559 nan 8.230 nan 0.000 0.452 5 P HA 0.129 nan 4.420 nan 0.000 0.275 5 P C -0.949 176.445 177.300 0.156 0.000 1.227 5 P CA -0.399 62.798 63.100 0.162 0.000 0.781 5 P CB 0.723 32.571 31.700 0.246 0.000 0.906 6 D N 1.540 121.965 120.400 0.041 0.000 2.400 6 D HA 0.106 4.746 4.640 0.000 0.000 0.238 6 D C 0.490 176.634 176.300 -0.260 0.000 1.157 6 D CA 0.100 54.048 54.000 -0.087 0.000 0.889 6 D CB 0.345 41.079 40.800 -0.110 0.000 1.199 6 D HN 0.161 nan 8.370 nan 0.000 0.436 7 L N 2.822 123.685 121.223 -0.599 0.000 2.452 7 L HA 0.185 4.525 4.340 0.000 0.000 0.267 7 L C -1.343 175.120 176.870 -0.679 0.000 1.188 7 L CA -1.094 53.244 54.840 -0.836 0.000 0.821 7 L CB 0.367 41.724 42.059 -1.171 0.000 1.102 7 L HN 0.304 nan 8.230 nan 0.000 0.470 8 P HA 0.058 nan 4.420 nan 0.000 0.245 8 P C -1.630 175.505 177.300 -0.276 0.000 1.212 8 P CA 0.601 63.480 63.100 -0.368 0.000 0.774 8 P CB 0.012 31.657 31.700 -0.093 0.000 0.999 9 Y N -4.517 115.696 120.300 -0.145 0.000 2.725 9 Y HA 0.521 5.071 4.550 0.000 0.000 0.333 9 Y C -0.561 175.207 175.900 -0.220 0.000 1.242 9 Y CA -1.781 56.237 58.100 -0.136 0.000 1.059 9 Y CB 0.063 38.473 38.460 -0.083 0.000 1.306 9 Y HN -0.388 nan 8.280 nan 0.000 0.454 10 D N 0.119 120.534 120.400 0.026 0.000 2.358 10 D HA 0.057 4.697 4.640 0.000 0.000 0.244 10 D C 0.495 176.808 176.300 0.022 0.000 1.163 10 D CA 0.004 53.934 54.000 -0.116 0.000 0.945 10 D CB 0.616 41.387 40.800 -0.049 0.000 1.152 10 D HN 0.640 nan 8.370 nan 0.000 0.451 11 Y N 0.556 120.867 120.300 0.019 0.000 2.256 11 Y HA -0.053 4.497 4.550 0.000 0.000 0.288 11 Y C 2.370 178.313 175.900 0.073 0.000 1.155 11 Y CA 1.230 59.354 58.100 0.039 0.000 1.203 11 Y CB -0.417 38.052 38.460 0.015 0.000 0.980 11 Y HN 0.484 nan 8.280 nan 0.000 0.530 12 G N -1.465 107.456 108.800 0.201 0.000 3.284 12 G HA2 0.264 4.224 3.960 0.000 0.000 0.236 12 G HA3 0.264 4.224 3.960 0.000 0.000 0.236 12 G C 1.592 176.544 174.900 0.086 0.000 1.158 12 G CA 0.413 45.590 45.100 0.128 0.000 0.774 12 G HN 0.385 nan 8.290 nan 0.000 0.545 13 A N 0.330 123.207 122.820 0.095 0.000 2.121 13 A HA 0.203 4.523 4.320 0.000 0.000 0.218 13 A C 1.894 179.454 177.584 -0.041 0.000 1.154 13 A CA 0.566 52.618 52.037 0.024 0.000 0.679 13 A CB -0.117 18.906 19.000 0.039 0.000 0.795 13 A HN 0.384 nan 8.150 nan 0.000 0.458 14 L N -0.029 121.186 121.223 -0.013 0.000 2.700 14 L HA 0.144 4.484 4.340 0.000 0.000 0.234 14 L C -0.074 176.842 176.870 0.075 0.000 1.156 14 L CA -0.395 54.450 54.840 0.009 0.000 0.946 14 L CB -0.156 41.901 42.059 -0.003 0.000 1.216 14 L HN 0.232 nan 8.230 nan 0.000 0.493 15 E N 2.467 122.685 120.200 0.031 0.000 2.415 15 E HA 0.036 4.386 4.350 0.000 0.000 0.262 15 E C -1.493 175.017 176.600 -0.150 0.000 1.038 15 E CA -0.907 55.476 56.400 -0.029 0.000 0.921 15 E CB 0.834 30.526 29.700 -0.013 0.000 0.950 15 E HN 0.054 nan 8.360 nan 0.000 0.438 16 P HA 0.073 nan 4.420 nan 0.000 0.268 16 P C 0.536 177.723 177.300 -0.188 0.000 1.329 16 P CA 0.264 63.227 63.100 -0.229 0.000 0.899 16 P CB 0.326 31.901 31.700 -0.208 0.000 1.378 17 H N 0.865 120.005 119.070 0.116 0.000 2.321 17 H HA 0.111 4.667 4.556 0.000 0.000 0.300 17 H C 0.963 176.460 175.328 0.282 0.000 1.087 17 H CA 0.998 57.154 56.048 0.179 0.000 1.319 17 H CB 0.156 29.974 29.762 0.093 0.000 1.379 17 H HN 0.227 nan 8.280 nan 0.000 0.501 18 I N 2.967 123.721 120.570 0.307 0.000 2.503 18 I HA 0.033 4.203 4.170 0.000 0.000 0.282 18 I C -0.334 175.910 176.117 0.210 0.000 1.059 18 I CA -0.940 60.559 61.300 0.331 0.000 1.081 18 I CB 1.465 39.676 38.000 0.352 0.000 1.210 18 I HN 0.116 nan 8.210 nan 0.000 0.450 19 N N 5.044 123.838 118.700 0.156 0.000 2.340 19 N HA 0.083 4.823 4.740 0.000 0.000 0.236 19 N C 1.054 176.633 175.510 0.115 0.000 1.296 19 N CA 0.219 53.325 53.050 0.094 0.000 0.896 19 N CB 0.819 39.328 38.487 0.036 0.000 1.127 19 N HN 0.609 nan 8.380 nan 0.000 0.442 20 A N -0.139 122.736 122.820 0.091 0.000 1.972 20 A HA -0.226 4.094 4.320 0.000 0.000 0.219 20 A C 2.107 179.715 177.584 0.040 0.000 1.169 20 A CA 1.629 53.728 52.037 0.102 0.000 0.635 20 A CB -0.939 18.122 19.000 0.103 0.000 0.810 20 A HN 0.870 nan 8.150 nan 0.000 0.446 21 Q N -0.364 119.453 119.800 0.028 0.000 2.046 21 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 21 Q C 1.957 177.964 176.000 0.013 0.000 0.975 21 Q CA 1.593 57.394 55.803 -0.003 0.000 0.836 21 Q CB -0.217 28.526 28.738 0.008 0.000 0.896 21 Q HN 0.720 nan 8.270 nan 0.000 0.428 22 I N 0.269 120.883 120.570 0.073 0.000 2.179 22 I HA -0.305 3.865 4.170 0.000 0.000 0.242 22 I C 2.327 178.563 176.117 0.199 0.000 1.088 22 I CA 0.814 62.192 61.300 0.130 0.000 1.357 22 I CB -0.249 37.851 38.000 0.166 0.000 1.051 22 I HN 0.352 nan 8.210 nan 0.000 0.409 23 M N 0.008 119.726 119.600 0.198 0.000 2.108 23 M HA -0.267 4.213 4.480 0.000 0.000 0.261 23 M C 2.313 178.576 176.300 -0.061 0.000 1.066 23 M CA 1.788 57.226 55.300 0.229 0.000 1.107 23 M CB -1.326 31.446 32.600 0.288 0.000 1.356 23 M HN 0.354 nan 8.290 nan 0.000 0.406 24 Q N 0.375 119.905 119.800 -0.450 0.000 2.046 24 Q HA -0.128 4.213 4.340 0.000 0.000 0.200 24 Q C 2.133 177.925 176.000 -0.346 0.000 0.975 24 Q CA 1.321 56.505 55.803 -1.033 0.000 0.836 24 Q CB -0.054 28.164 28.738 -0.866 0.000 0.896 24 Q HN 0.476 nan 8.270 nan 0.000 0.428 25 L N -0.432 120.730 121.223 -0.101 0.000 2.046 25 L HA -0.202 4.138 4.340 0.000 0.000 0.208 25 L C 2.581 179.593 176.870 0.236 0.000 1.077 25 L CA 1.618 56.477 54.840 0.033 0.000 0.747 25 L CB -0.608 41.495 42.059 0.072 0.000 0.896 25 L HN 0.458 nan 8.230 nan 0.000 0.432 26 H N -1.602 117.614 119.070 0.244 0.000 2.352 26 H HA -0.260 4.296 4.556 0.000 0.000 0.299 26 H C 2.368 177.989 175.328 0.488 0.000 1.097 26 H CA 1.847 58.146 56.048 0.418 0.000 1.311 26 H CB 0.308 30.428 29.762 0.596 0.000 1.377 26 H HN 0.360 nan 8.280 nan 0.000 0.504 27 H N -0.203 119.049 119.070 0.303 0.000 2.287 27 H HA -0.057 4.499 4.556 0.000 0.000 0.309 27 H C 2.537 177.933 175.328 0.114 0.000 1.059 27 H CA 2.059 58.192 56.048 0.141 0.000 1.357 27 H CB -0.363 29.281 29.762 -0.197 0.000 1.409 27 H HN 0.264 nan 8.280 nan 0.000 0.515 28 S N -0.492 115.187 115.700 -0.034 0.000 2.474 28 S HA -0.033 4.437 4.470 0.000 0.000 0.235 28 S C 1.500 176.026 174.600 -0.124 0.000 0.997 28 S CA 0.761 58.889 58.200 -0.120 0.000 0.949 28 S CB 0.077 63.277 63.200 -0.001 0.000 0.766 28 S HN 0.282 nan 8.310 nan 0.000 0.517 29 K N 0.283 120.623 120.400 -0.099 0.000 2.354 29 K HA 0.285 4.605 4.320 0.000 0.000 0.210 29 K C 2.041 178.487 176.600 -0.256 0.000 1.184 29 K CA 0.674 56.845 56.287 -0.194 0.000 0.880 29 K CB -0.998 31.344 32.500 -0.264 0.000 1.328 29 K HN 0.384 nan 8.250 nan 0.000 0.466 30 H N 0.633 119.619 119.070 -0.140 0.000 2.270 30 H HA -0.114 4.442 4.556 0.000 0.000 0.299 30 H C 2.208 177.369 175.328 -0.278 0.000 1.077 30 H CA 1.832 57.709 56.048 -0.284 0.000 1.294 30 H CB -0.209 29.353 29.762 -0.333 0.000 1.371 30 H HN 0.252 nan 8.280 nan 0.000 0.491 31 H N 1.122 120.132 119.070 -0.100 0.000 2.353 31 H HA -0.022 4.534 4.556 0.000 0.000 0.300 31 H C 2.172 177.479 175.328 -0.036 0.000 1.090 31 H CA 1.431 57.452 56.048 -0.046 0.000 1.327 31 H CB -0.351 29.542 29.762 0.219 0.000 1.383 31 H HN 0.352 nan 8.280 nan 0.000 0.508 32 A N 0.810 123.611 122.820 -0.033 0.000 1.908 32 A HA -0.103 4.217 4.320 0.000 0.000 0.218 32 A C 2.730 180.261 177.584 -0.088 0.000 1.181 32 A CA 2.114 54.072 52.037 -0.131 0.000 0.627 32 A CB -1.183 17.716 19.000 -0.169 0.000 0.818 32 A HN 0.558 nan 8.150 nan 0.000 0.445 33 A N -1.443 121.301 122.820 -0.127 0.000 1.969 33 A HA -0.150 4.170 4.320 0.000 0.000 0.218 33 A C 2.027 179.567 177.584 -0.073 0.000 1.169 33 A CA 1.530 53.486 52.037 -0.135 0.000 0.635 33 A CB -0.818 18.052 19.000 -0.216 0.000 0.810 33 A HN 0.642 nan 8.150 nan 0.000 0.445 34 H N -0.546 118.521 119.070 -0.004 0.000 2.357 34 H HA -0.067 4.489 4.556 0.000 0.000 0.301 34 H C 2.336 177.647 175.328 -0.029 0.000 1.082 34 H CA 1.692 57.736 56.048 -0.007 0.000 1.342 34 H CB -0.550 29.201 29.762 -0.018 0.000 1.389 34 H HN 0.279 nan 8.280 nan 0.000 0.511 35 V N 1.593 121.549 119.914 0.069 0.000 2.295 35 V HA -0.264 3.856 4.120 0.000 0.000 0.246 35 V C 2.394 178.453 176.094 -0.059 0.000 1.049 35 V CA 2.075 64.297 62.300 -0.129 0.000 1.024 35 V CB -0.558 31.148 31.823 -0.194 0.000 0.648 35 V HN 0.400 nan 8.190 nan 0.000 0.447 36 N N 0.846 119.529 118.700 -0.029 0.000 2.058 36 N HA -0.186 4.554 4.740 0.000 0.000 0.191 36 N C 1.591 177.116 175.510 0.024 0.000 1.037 36 N CA 2.270 55.315 53.050 -0.008 0.000 0.848 36 N CB -0.455 38.022 38.487 -0.018 0.000 1.021 36 N HN 0.601 nan 8.380 nan 0.000 0.422 37 N N -0.621 118.106 118.700 0.045 0.000 2.149 37 N HA -0.157 4.583 4.740 0.000 0.000 0.188 37 N C 1.472 177.033 175.510 0.085 0.000 1.019 37 N CA 0.891 53.991 53.050 0.082 0.000 0.857 37 N CB -0.130 38.438 38.487 0.136 0.000 0.997 37 N HN 0.208 nan 8.380 nan 0.000 0.426 38 L N 1.592 122.850 121.223 0.058 0.000 2.027 38 L HA -0.074 4.266 4.340 0.000 0.000 0.206 38 L C 1.588 178.504 176.870 0.077 0.000 1.074 38 L CA 1.706 56.565 54.840 0.031 0.000 0.745 38 L CB -0.758 41.250 42.059 -0.085 0.000 0.898 38 L HN 0.109 nan 8.230 nan 0.000 0.433 39 N N -0.270 118.485 118.700 0.092 0.000 2.069 39 N HA -0.163 4.577 4.740 0.000 0.000 0.191 39 N C 1.902 177.465 175.510 0.089 0.000 1.031 39 N CA 1.847 54.969 53.050 0.121 0.000 0.852 39 N CB -0.563 37.970 38.487 0.077 0.000 1.018 39 N HN 0.310 nan 8.380 nan 0.000 0.423 40 V N 1.052 121.008 119.914 0.070 0.000 2.343 40 V HA -0.196 3.924 4.120 0.000 0.000 0.247 40 V C 2.220 178.364 176.094 0.083 0.000 1.051 40 V CA 1.807 64.146 62.300 0.065 0.000 1.036 40 V CB -0.947 30.909 31.823 0.054 0.000 0.654 40 V HN 0.351 nan 8.190 nan 0.000 0.451 41 T N -0.811 113.801 114.554 0.097 0.000 2.777 41 T HA -0.180 4.170 4.350 0.000 0.000 0.266 41 T C 1.865 176.655 174.700 0.151 0.000 1.040 41 T CA 1.474 63.647 62.100 0.122 0.000 1.141 41 T CB -0.206 68.737 68.868 0.126 0.000 0.868 41 T HN 0.531 nan 8.240 nan 0.000 0.444 42 E N 0.629 120.909 120.200 0.133 0.000 2.085 42 E HA -0.196 4.154 4.350 0.000 0.000 0.194 42 E C 2.296 178.989 176.600 0.154 0.000 0.994 42 E CA 1.131 57.617 56.400 0.143 0.000 0.801 42 E CB -0.054 29.732 29.700 0.143 0.000 0.743 42 E HN 0.575 nan 8.360 nan 0.000 0.453 43 E N 0.791 121.061 120.200 0.117 0.000 2.072 43 E HA -0.196 4.154 4.350 0.000 0.000 0.191 43 E C 1.791 178.447 176.600 0.093 0.000 0.985 43 E CA 1.065 57.519 56.400 0.091 0.000 0.801 43 E CB 0.169 29.907 29.700 0.064 0.000 0.750 43 E HN 0.077 nan 8.360 nan 0.000 0.452 44 K N -0.538 119.921 120.400 0.098 0.000 2.148 44 K HA -0.167 4.153 4.320 0.000 0.000 0.204 44 K C 2.042 178.687 176.600 0.075 0.000 1.050 44 K CA 1.088 57.418 56.287 0.072 0.000 0.942 44 K CB -0.222 32.317 32.500 0.065 0.000 0.724 44 K HN 0.219 nan 8.250 nan 0.000 0.446 45 Y N 2.036 122.357 120.300 0.035 0.000 2.242 45 Y HA -0.245 4.305 4.550 0.000 0.000 0.291 45 Y C 2.604 178.522 175.900 0.029 0.000 1.137 45 Y CA 1.557 59.677 58.100 0.033 0.000 1.181 45 Y CB -0.077 38.407 38.460 0.040 0.000 0.989 45 Y HN 0.024 nan 8.280 nan 0.000 0.527 46 Q N 0.881 120.822 119.800 0.234 0.000 2.084 46 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 46 Q C 1.825 177.863 176.000 0.064 0.000 0.978 46 Q CA 2.329 58.224 55.803 0.153 0.000 0.844 46 Q CB -0.246 28.560 28.738 0.112 0.000 0.898 46 Q HN 0.631 nan 8.270 nan 0.000 0.426 47 E N -0.437 119.784 120.200 0.035 0.000 2.072 47 E HA -0.143 4.207 4.350 0.000 0.000 0.191 47 E C 1.916 178.495 176.600 -0.034 0.000 0.985 47 E CA 0.897 57.299 56.400 0.003 0.000 0.801 47 E CB -0.242 29.460 29.700 0.004 0.000 0.750 47 E HN 0.482 nan 8.360 nan 0.000 0.452 48 A N 1.524 124.291 122.820 -0.089 0.000 1.873 48 A HA -0.143 4.177 4.320 0.000 0.000 0.215 48 A C 2.201 179.700 177.584 -0.141 0.000 1.186 48 A CA 0.923 52.870 52.037 -0.151 0.000 0.616 48 A CB -0.549 18.280 19.000 -0.285 0.000 0.823 48 A HN 0.206 nan 8.150 nan 0.000 0.442 49 L N -0.063 121.075 121.223 -0.141 0.000 2.042 49 L HA -0.095 4.245 4.340 0.000 0.000 0.210 49 L C 2.639 179.506 176.870 -0.005 0.000 1.076 49 L CA 2.197 57.010 54.840 -0.044 0.000 0.749 49 L CB -0.740 41.374 42.059 0.091 0.000 0.893 49 L HN 0.348 nan 8.230 nan 0.000 0.432 50 A N -0.035 122.786 122.820 0.002 0.000 1.972 50 A HA -0.208 4.112 4.320 0.000 0.000 0.219 50 A C 2.053 179.635 177.584 -0.004 0.000 1.169 50 A CA 1.787 53.829 52.037 0.007 0.000 0.635 50 A CB -0.585 18.422 19.000 0.012 0.000 0.810 50 A HN 0.675 nan 8.150 nan 0.000 0.446 51 K N -1.600 118.790 120.400 -0.018 0.000 2.387 51 K HA 0.387 4.707 4.320 0.000 0.000 0.198 51 K C 0.833 177.419 176.600 -0.023 0.000 1.022 51 K CA 0.463 56.739 56.287 -0.019 0.000 1.128 51 K CB -0.290 32.197 32.500 -0.022 0.000 0.853 51 K HN 0.661 nan 8.250 nan 0.000 0.523 52 G N 2.229 111.013 108.800 -0.025 0.000 2.225 52 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 52 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 52 G C -0.614 174.263 174.900 -0.037 0.000 1.024 52 G CA 0.512 45.597 45.100 -0.024 0.000 0.784 52 G HN 0.576 nan 8.290 nan 0.000 0.507 53 D N 0.317 120.681 120.400 -0.060 0.000 2.453 53 D HA 0.392 5.032 4.640 0.000 0.000 0.223 53 D C 1.669 177.916 176.300 -0.088 0.000 1.183 53 D CA -0.103 53.857 54.000 -0.066 0.000 0.933 53 D CB 0.754 41.511 40.800 -0.072 0.000 1.038 53 D HN 0.047 nan 8.370 nan 0.000 0.513 54 V N 3.116 122.996 119.914 -0.056 0.000 2.427 54 V HA -0.200 3.920 4.120 0.000 0.000 0.248 54 V C 2.468 178.535 176.094 -0.045 0.000 1.051 54 V CA 1.602 63.874 62.300 -0.047 0.000 1.048 54 V CB -0.603 31.210 31.823 -0.016 0.000 0.666 54 V HN 0.506 nan 8.190 nan 0.000 0.456 55 T N 0.531 115.063 114.554 -0.036 0.000 2.746 55 T HA -0.152 4.198 4.350 0.000 0.000 0.267 55 T C 2.085 176.762 174.700 -0.039 0.000 1.039 55 T CA 1.685 63.770 62.100 -0.026 0.000 1.142 55 T CB -0.384 68.473 68.868 -0.019 0.000 0.866 55 T HN 0.577 nan 8.240 nan 0.000 0.444 56 A N 1.187 123.967 122.820 -0.067 0.000 1.902 56 A HA -0.155 4.166 4.320 0.000 0.000 0.217 56 A C 2.269 179.771 177.584 -0.137 0.000 1.181 56 A CA 1.509 53.494 52.037 -0.086 0.000 0.623 56 A CB -0.613 18.325 19.000 -0.102 0.000 0.818 56 A HN 0.539 nan 8.150 nan 0.000 0.443 57 Q N -0.550 119.116 119.800 -0.223 0.000 2.050 57 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 57 Q C 2.038 178.033 176.000 -0.008 0.000 0.980 57 Q CA 1.469 57.060 55.803 -0.353 0.000 0.840 57 Q CB -0.297 28.225 28.738 -0.361 0.000 0.898 57 Q HN 0.624 nan 8.270 nan 0.000 0.424 58 I N 0.645 121.225 120.570 0.015 0.000 2.226 58 I HA -0.223 3.947 4.170 0.000 0.000 0.245 58 I C 2.353 178.507 176.117 0.062 0.000 1.100 58 I CA 1.324 62.660 61.300 0.061 0.000 1.374 58 I CB -1.536 36.486 38.000 0.036 0.000 1.057 58 I HN 0.132 nan 8.210 nan 0.000 0.413 59 A N 0.747 123.586 122.820 0.033 0.000 2.019 59 A HA -0.129 4.191 4.320 0.000 0.000 0.219 59 A C 2.325 179.947 177.584 0.062 0.000 1.164 59 A CA 1.242 53.301 52.037 0.036 0.000 0.644 59 A CB -0.739 18.271 19.000 0.015 0.000 0.805 59 A HN 0.451 nan 8.150 nan 0.000 0.449 60 L N -0.948 120.328 121.223 0.088 0.000 2.492 60 L HA -0.087 4.253 4.340 0.000 0.000 0.223 60 L C 2.533 179.510 176.870 0.179 0.000 1.132 60 L CA 0.323 55.248 54.840 0.142 0.000 0.850 60 L CB -0.339 41.836 42.059 0.193 0.000 0.966 60 L HN 0.458 nan 8.230 nan 0.000 0.454 61 Q N 0.335 120.237 119.800 0.171 0.000 2.096 61 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 61 Q C -0.405 175.669 176.000 0.123 0.000 0.982 61 Q CA 1.609 57.500 55.803 0.147 0.000 0.850 61 Q CB -1.061 27.751 28.738 0.124 0.000 0.901 61 Q HN 0.448 nan 8.270 nan 0.000 0.422 62 P HA -0.153 nan 4.420 nan 0.000 0.215 62 P C 0.912 178.314 177.300 0.169 0.000 1.157 62 P CA 1.855 65.025 63.100 0.117 0.000 0.863 62 P CB -0.094 31.650 31.700 0.072 0.000 0.787 63 A N -0.443 122.470 122.820 0.156 0.000 1.969 63 A HA -0.131 4.189 4.320 0.000 0.000 0.218 63 A C 2.127 179.837 177.584 0.210 0.000 1.169 63 A CA 1.057 53.217 52.037 0.204 0.000 0.635 63 A CB -1.559 17.535 19.000 0.157 0.000 0.810 63 A HN 0.116 nan 8.150 nan 0.000 0.445 64 L N -0.141 121.175 121.223 0.154 0.000 2.027 64 L HA -0.110 4.230 4.340 0.000 0.000 0.206 64 L C 2.269 179.186 176.870 0.077 0.000 1.074 64 L CA 2.553 57.452 54.840 0.098 0.000 0.745 64 L CB -0.864 41.229 42.059 0.057 0.000 0.898 64 L HN 0.529 nan 8.230 nan 0.000 0.433 65 K N -0.984 119.477 120.400 0.102 0.000 2.057 65 K HA -0.256 4.064 4.320 0.000 0.000 0.207 65 K C 2.231 178.903 176.600 0.120 0.000 1.049 65 K CA 1.664 58.002 56.287 0.085 0.000 0.931 65 K CB -0.363 32.198 32.500 0.102 0.000 0.714 65 K HN 0.216 nan 8.250 nan 0.000 0.440 66 F N 1.566 121.555 119.950 0.065 0.000 2.102 66 F HA -0.176 4.351 4.527 0.000 0.000 0.298 66 F C 1.477 177.299 175.800 0.037 0.000 1.105 66 F CA 2.083 60.144 58.000 0.101 0.000 1.239 66 F CB -0.065 39.038 39.000 0.172 0.000 0.991 66 F HN 0.151 nan 8.300 nan 0.000 0.474 67 N N -0.487 118.263 118.700 0.082 0.000 2.333 67 N HA 0.038 4.778 4.740 0.000 0.000 0.178 67 N C 1.967 177.411 175.510 -0.109 0.000 1.018 67 N CA 0.769 53.816 53.050 -0.005 0.000 0.882 67 N CB -0.490 38.124 38.487 0.212 0.000 0.984 67 N HN 0.360 nan 8.380 nan 0.000 0.434 68 G N 0.306 109.065 108.800 -0.068 0.000 2.404 68 G HA2 -0.157 3.804 3.960 0.000 0.000 0.215 68 G HA3 -0.157 3.804 3.960 0.000 0.000 0.215 68 G C 1.556 176.368 174.900 -0.147 0.000 1.174 68 G CA 0.858 45.901 45.100 -0.095 0.000 0.780 68 G HN 0.368 nan 8.290 nan 0.000 0.537 69 G N 0.850 109.540 108.800 -0.183 0.000 2.418 69 G HA2 0.046 4.006 3.960 0.000 0.000 0.217 69 G HA3 0.046 4.006 3.960 0.000 0.000 0.217 69 G C 1.792 176.468 174.900 -0.374 0.000 1.158 69 G CA 1.383 46.335 45.100 -0.248 0.000 0.771 69 G HN 0.590 nan 8.290 nan 0.000 0.545 70 G N 0.043 108.506 108.800 -0.561 0.000 2.440 70 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 70 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 70 G C 1.635 176.319 174.900 -0.359 0.000 1.154 70 G CA 1.498 46.094 45.100 -0.840 0.000 0.767 70 G HN 0.544 nan 8.290 nan 0.000 0.552 71 H N 0.693 119.574 119.070 -0.315 0.000 2.326 71 H HA 0.015 4.571 4.556 0.000 0.000 0.301 71 H C 2.538 177.779 175.328 -0.145 0.000 1.081 71 H CA 1.138 57.133 56.048 -0.088 0.000 1.334 71 H CB -0.194 29.561 29.762 -0.012 0.000 1.385 71 H HN 0.195 nan 8.280 nan 0.000 0.504 72 I N 0.872 121.285 120.570 -0.262 0.000 2.099 72 I HA -0.292 3.879 4.170 0.000 0.000 0.239 72 I C 1.912 177.816 176.117 -0.355 0.000 1.066 72 I CA 1.240 62.346 61.300 -0.325 0.000 1.324 72 I CB -1.181 36.646 38.000 -0.288 0.000 1.037 72 I HN 0.364 nan 8.210 nan 0.000 0.401 73 N N 0.711 119.125 118.700 -0.477 0.000 2.025 73 N HA -0.217 4.523 4.740 0.000 0.000 0.194 73 N C 1.873 176.962 175.510 -0.702 0.000 1.044 73 N CA 1.693 54.292 53.050 -0.750 0.000 0.851 73 N CB -0.914 36.730 38.487 -1.403 0.000 1.036 73 N HN 0.501 nan 8.380 nan 0.000 0.422 74 H N 0.184 118.898 119.070 -0.594 0.000 2.421 74 H HA 0.111 4.667 4.556 0.000 0.000 0.298 74 H C 2.185 177.032 175.328 -0.800 0.000 1.087 74 H CA 1.383 56.978 56.048 -0.754 0.000 1.330 74 H CB -0.106 29.102 29.762 -0.923 0.000 1.388 74 H HN 0.130 nan 8.280 nan 0.000 0.526 75 S N 0.126 115.672 115.700 -0.255 0.000 2.368 75 S HA -0.114 4.356 4.470 0.000 0.000 0.225 75 S C 2.043 176.657 174.600 0.024 0.000 1.030 75 S CA 1.025 59.272 58.200 0.077 0.000 0.999 75 S CB -0.046 63.164 63.200 0.016 0.000 0.844 75 S HN 0.277 nan 8.310 nan 0.000 0.459 76 I N 0.657 121.198 120.570 -0.048 0.000 2.202 76 I HA -0.094 4.076 4.170 0.000 0.000 0.242 76 I C 2.058 178.242 176.117 0.112 0.000 1.091 76 I CA 1.102 62.438 61.300 0.060 0.000 1.368 76 I CB -1.375 36.699 38.000 0.123 0.000 1.058 76 I HN 0.224 nan 8.210 nan 0.000 0.410 77 F N 1.245 121.083 119.950 -0.186 0.000 2.091 77 F HA -0.254 4.273 4.527 0.000 0.000 0.299 77 F C 2.415 178.227 175.800 0.020 0.000 1.103 77 F CA 1.460 59.357 58.000 -0.171 0.000 1.228 77 F CB -0.844 37.950 39.000 -0.344 0.000 0.984 77 F HN 0.062 nan 8.300 nan 0.000 0.477 78 W N 0.058 121.458 121.300 0.168 0.000 2.338 78 W HA -0.265 4.396 4.660 0.000 0.000 0.304 78 W C 2.689 179.258 176.519 0.083 0.000 1.212 78 W CA 1.301 58.695 57.345 0.082 0.000 1.264 78 W CB -1.233 28.291 29.460 0.107 0.000 1.142 78 W HN 0.123 nan 8.180 nan 0.000 0.512 79 T N -2.654 112.073 114.554 0.289 0.000 3.035 79 T HA -0.077 4.273 4.350 0.000 0.000 0.268 79 T C 1.134 175.902 174.700 0.113 0.000 1.109 79 T CA 1.288 63.503 62.100 0.192 0.000 1.119 79 T CB -0.711 68.246 68.868 0.149 0.000 0.900 79 T HN 0.263 nan 8.240 nan 0.000 0.503 80 N N 0.338 119.071 118.700 0.056 0.000 2.494 80 N HA 0.204 4.944 4.740 0.000 0.000 0.182 80 N C -0.070 175.345 175.510 -0.158 0.000 1.076 80 N CA 0.125 53.148 53.050 -0.045 0.000 0.908 80 N CB -0.037 38.432 38.487 -0.031 0.000 0.967 80 N HN 0.434 nan 8.380 nan 0.000 0.449 81 L N -0.524 120.629 121.223 -0.117 0.000 2.334 81 L HA 0.552 4.892 4.340 0.000 0.000 0.270 81 L C -0.116 176.644 176.870 -0.182 0.000 1.018 81 L CA -0.687 54.030 54.840 -0.204 0.000 0.811 81 L CB 1.928 43.832 42.059 -0.257 0.000 1.271 81 L HN -0.206 nan 8.230 nan 0.000 0.443 82 S N 0.314 115.834 115.700 -0.300 0.000 2.556 82 S HA 0.390 4.861 4.470 0.000 0.000 0.280 82 S C -2.423 172.026 174.600 -0.253 0.000 1.141 82 S CA -0.805 57.224 58.200 -0.285 0.000 0.883 82 S CB 1.956 65.097 63.200 -0.099 0.000 1.103 82 S HN 0.433 nan 8.310 nan 0.000 0.453 83 P HA 0.039 nan 4.420 nan 0.000 0.226 83 P C 0.133 177.405 177.300 -0.047 0.000 1.153 83 P CA 0.743 63.769 63.100 -0.123 0.000 0.777 83 P CB -0.079 31.563 31.700 -0.096 0.000 0.794 84 N N -0.217 118.458 118.700 -0.042 0.000 2.273 84 N HA 0.140 4.880 4.740 0.000 0.000 0.231 84 N C 1.042 176.556 175.510 0.007 0.000 1.134 84 N CA 0.117 53.166 53.050 -0.002 0.000 0.856 84 N CB 0.839 39.334 38.487 0.013 0.000 1.068 84 N HN 0.151 nan 8.380 nan 0.000 0.510 85 G N -0.733 108.052 108.800 -0.024 0.000 2.849 85 G HA2 0.660 4.620 3.960 0.000 0.000 0.174 85 G HA3 0.660 4.620 3.960 0.000 0.000 0.174 85 G C 0.313 175.237 174.900 0.040 0.000 1.370 85 G CA 0.017 45.109 45.100 -0.012 0.000 1.040 85 G HN 0.316 nan 8.290 nan 0.000 0.582 86 G N -2.546 106.293 108.800 0.064 0.000 2.728 86 G HA2 0.478 4.438 3.960 0.000 0.000 0.294 86 G HA3 0.478 4.438 3.960 0.000 0.000 0.294 86 G C 0.938 176.065 174.900 0.378 0.000 1.342 86 G CA 0.485 45.701 45.100 0.194 0.000 0.866 86 G HN 2.715 nan 8.290 nan 0.000 0.534 87 G N -0.849 108.131 108.800 0.300 0.000 2.569 87 G HA2 0.062 4.022 3.960 0.000 0.000 0.259 87 G HA3 0.062 4.022 3.960 0.000 0.000 0.259 87 G C 0.016 174.940 174.900 0.039 0.000 1.263 87 G CA 1.044 46.235 45.100 0.153 0.000 0.928 87 G HN 1.498 nan 8.290 nan 0.000 0.572 88 E N 1.802 121.775 120.200 -0.379 0.000 2.202 88 E HA 0.496 4.846 4.350 0.000 0.000 0.272 88 E C -2.153 173.870 176.600 -0.962 0.000 0.951 88 E CA -1.601 54.182 56.400 -1.029 0.000 0.813 88 E CB 2.008 31.054 29.700 -1.090 0.000 1.151 88 E HN 0.442 nan 8.360 nan 0.000 0.398 89 P HA 0.080 nan 4.420 nan 0.000 0.275 89 P C -0.988 176.034 177.300 -0.463 0.000 1.228 89 P CA -0.063 62.485 63.100 -0.920 0.000 0.786 89 P CB 1.018 32.122 31.700 -0.993 0.000 0.927 90 K N 0.969 121.234 120.400 -0.224 0.000 2.106 90 K HA 0.592 4.912 4.320 0.000 0.000 0.246 90 K C 0.759 177.286 176.600 -0.121 0.000 0.987 90 K CA -0.120 56.076 56.287 -0.153 0.000 0.904 90 K CB 0.565 33.020 32.500 -0.076 0.000 1.071 90 K HN 0.823 nan 8.250 nan 0.000 0.453 91 G N 0.906 109.647 108.800 -0.098 0.000 2.584 91 G HA2 -0.320 3.640 3.960 0.000 0.000 0.229 91 G HA3 -0.320 3.640 3.960 0.000 0.000 0.229 91 G C 0.658 175.502 174.900 -0.093 0.000 1.320 91 G CA 0.326 45.385 45.100 -0.069 0.000 0.891 91 G HN 0.766 nan 8.290 nan 0.000 0.573 92 E N -0.725 119.439 120.200 -0.060 0.000 2.153 92 E HA -0.098 4.252 4.350 0.000 0.000 0.194 92 E C 2.550 179.011 176.600 -0.232 0.000 0.988 92 E CA 1.131 57.492 56.400 -0.064 0.000 0.811 92 E CB -0.135 29.610 29.700 0.075 0.000 0.746 92 E HN 0.459 nan 8.360 nan 0.000 0.466 93 L N 1.194 122.191 121.223 -0.377 0.000 2.043 93 L HA -0.201 4.139 4.340 0.000 0.000 0.212 93 L C 2.368 179.009 176.870 -0.382 0.000 1.075 93 L CA 1.495 55.981 54.840 -0.590 0.000 0.752 93 L CB -0.747 41.067 42.059 -0.409 0.000 0.891 93 L HN 0.328 nan 8.230 nan 0.000 0.432 94 L N 0.268 121.308 121.223 -0.305 0.000 2.093 94 L HA -0.158 4.182 4.340 0.000 0.000 0.208 94 L C 2.548 179.324 176.870 -0.156 0.000 1.085 94 L CA 1.597 56.280 54.840 -0.262 0.000 0.755 94 L CB -0.640 41.247 42.059 -0.286 0.000 0.904 94 L HN 0.223 nan 8.230 nan 0.000 0.435 95 E N 0.038 120.161 120.200 -0.129 0.000 2.106 95 E HA -0.147 4.203 4.350 0.000 0.000 0.192 95 E C 2.219 178.793 176.600 -0.043 0.000 0.984 95 E CA 1.241 57.602 56.400 -0.066 0.000 0.806 95 E CB -0.507 29.169 29.700 -0.041 0.000 0.750 95 E HN 0.625 nan 8.360 nan 0.000 0.458 96 A N 0.973 123.751 122.820 -0.070 0.000 1.898 96 A HA -0.140 4.180 4.320 0.000 0.000 0.216 96 A C 2.222 179.803 177.584 -0.004 0.000 1.181 96 A CA 1.026 53.060 52.037 -0.005 0.000 0.620 96 A CB -0.465 18.535 19.000 -0.001 0.000 0.819 96 A HN 0.124 nan 8.150 nan 0.000 0.442 97 I N 0.194 120.745 120.570 -0.032 0.000 2.226 97 I HA -0.234 3.936 4.170 0.000 0.000 0.245 97 I C 2.321 178.524 176.117 0.144 0.000 1.100 97 I CA 1.639 62.993 61.300 0.091 0.000 1.374 97 I CB -0.332 37.594 38.000 -0.123 0.000 1.057 97 I HN 0.259 nan 8.210 nan 0.000 0.413 98 K N -0.303 120.128 120.400 0.051 0.000 2.057 98 K HA -0.195 4.125 4.320 0.000 0.000 0.207 98 K C 2.325 178.936 176.600 0.018 0.000 1.049 98 K CA 1.286 57.603 56.287 0.050 0.000 0.931 98 K CB -0.249 32.259 32.500 0.014 0.000 0.714 98 K HN 0.229 nan 8.250 nan 0.000 0.440 99 R N 1.084 121.576 120.500 -0.013 0.000 2.075 99 R HA -0.146 4.194 4.340 0.000 0.000 0.232 99 R C 0.905 177.131 176.300 -0.125 0.000 1.126 99 R CA 1.913 57.988 56.100 -0.043 0.000 0.963 99 R CB 0.037 30.325 30.300 -0.019 0.000 0.858 99 R HN 0.150 nan 8.270 nan 0.000 0.435 100 D N -1.129 119.127 120.400 -0.240 0.000 2.346 100 D HA -0.016 4.624 4.640 0.000 0.000 0.206 100 D C 0.513 176.296 176.300 -0.862 0.000 1.001 100 D CA 0.782 54.419 54.000 -0.604 0.000 0.871 100 D CB 0.305 40.594 40.800 -0.852 0.000 0.943 100 D HN 0.289 nan 8.370 nan 0.000 0.518 101 F N -1.180 118.777 119.950 0.012 0.000 2.838 101 F HA 0.327 4.854 4.527 -0.000 0.000 0.329 101 F C 1.803 177.616 175.800 0.023 0.000 1.116 101 F CA -0.077 57.946 58.000 0.037 0.000 1.155 101 F CB 1.253 40.324 39.000 0.118 0.000 1.106 101 F HN -0.001 nan 8.300 nan 0.000 0.538 102 G N 0.984 109.851 108.800 0.111 0.000 2.498 102 G HA2 -0.252 3.708 3.960 0.000 0.000 0.229 102 G HA3 -0.252 3.708 3.960 0.000 0.000 0.229 102 G C 0.290 175.239 174.900 0.082 0.000 1.156 102 G CA 0.266 45.410 45.100 0.074 0.000 0.680 102 G HN 0.873 nan 8.290 nan 0.000 0.512 103 S N -1.720 114.056 115.700 0.127 0.000 2.627 103 S HA 0.590 5.060 4.470 0.000 0.000 0.268 103 S C 0.217 174.918 174.600 0.169 0.000 1.130 103 S CA 0.374 58.644 58.200 0.117 0.000 0.819 103 S CB 0.784 64.027 63.200 0.072 0.000 1.100 103 S HN 1.276 nan 8.310 nan 0.000 0.465 104 F N 1.776 121.730 119.950 0.007 0.000 2.102 104 F HA -0.003 4.524 4.527 0.000 0.000 0.298 104 F C 1.762 177.561 175.800 -0.001 0.000 1.105 104 F CA 2.309 60.316 58.000 0.012 0.000 1.239 104 F CB -0.568 38.381 39.000 -0.085 0.000 0.991 104 F HN 0.699 nan 8.300 nan 0.000 0.474 105 D N 0.399 120.764 120.400 -0.060 0.000 2.123 105 D HA -0.185 4.455 4.640 0.000 0.000 0.196 105 D C 2.241 178.387 176.300 -0.257 0.000 0.992 105 D CA 1.435 55.304 54.000 -0.219 0.000 0.833 105 D CB -0.330 40.418 40.800 -0.086 0.000 0.954 105 D HN 0.334 nan 8.370 nan 0.000 0.455 106 K N -0.333 120.000 120.400 -0.112 0.000 2.097 106 K HA -0.127 4.193 4.320 0.000 0.000 0.206 106 K C 2.095 178.606 176.600 -0.148 0.000 1.049 106 K CA 0.578 56.818 56.287 -0.078 0.000 0.933 106 K CB -0.302 32.223 32.500 0.041 0.000 0.717 106 K HN 0.149 nan 8.250 nan 0.000 0.442 107 F N 2.508 122.278 119.950 -0.301 0.000 2.095 107 F HA -0.198 4.329 4.527 0.000 0.000 0.298 107 F C 1.862 177.322 175.800 -0.565 0.000 1.104 107 F CA 1.580 59.264 58.000 -0.526 0.000 1.232 107 F CB -0.135 38.571 39.000 -0.490 0.000 0.987 107 F HN -0.179 nan 8.300 nan 0.000 0.475 108 K N 0.188 119.869 120.400 -1.199 0.000 2.097 108 K HA -0.187 4.133 4.320 0.000 0.000 0.206 108 K C 2.068 178.220 176.600 -0.748 0.000 1.049 108 K CA 1.890 57.330 56.287 -1.412 0.000 0.933 108 K CB -0.262 31.265 32.500 -1.621 0.000 0.717 108 K HN 0.436 nan 8.250 nan 0.000 0.442 109 E N 0.577 120.463 120.200 -0.524 0.000 2.051 109 E HA -0.190 4.160 4.350 0.000 0.000 0.192 109 E C 1.892 178.346 176.600 -0.243 0.000 0.991 109 E CA 1.290 57.508 56.400 -0.303 0.000 0.799 109 E CB 0.094 29.666 29.700 -0.213 0.000 0.748 109 E HN 0.225 nan 8.360 nan 0.000 0.449 110 K N 0.370 120.603 120.400 -0.278 0.000 2.057 110 K HA -0.134 4.186 4.320 0.000 0.000 0.206 110 K C 2.153 178.632 176.600 -0.203 0.000 1.050 110 K CA 0.720 56.890 56.287 -0.195 0.000 0.935 110 K CB -0.125 32.281 32.500 -0.156 0.000 0.715 110 K HN 0.021 nan 8.250 nan 0.000 0.439 111 L N 1.278 122.297 121.223 -0.341 0.000 2.141 111 L HA -0.111 4.229 4.340 0.000 0.000 0.209 111 L C 1.914 178.724 176.870 -0.099 0.000 1.094 111 L CA 1.875 56.588 54.840 -0.211 0.000 0.763 111 L CB -0.614 41.272 42.059 -0.289 0.000 0.908 111 L HN 0.094 nan 8.230 nan 0.000 0.437 112 T N -0.282 114.232 114.554 -0.067 0.000 2.777 112 T HA -0.111 4.240 4.350 0.000 0.000 0.266 112 T C 1.901 176.559 174.700 -0.069 0.000 1.040 112 T CA 1.250 63.334 62.100 -0.026 0.000 1.141 112 T CB -0.403 68.465 68.868 0.001 0.000 0.868 112 T HN 0.501 nan 8.240 nan 0.000 0.444 113 A N 1.383 124.156 122.820 -0.079 0.000 1.898 113 A HA 0.209 4.529 4.320 0.000 0.000 0.216 113 A C 2.618 180.176 177.584 -0.044 0.000 1.181 113 A CA 1.703 53.704 52.037 -0.060 0.000 0.620 113 A CB -1.013 17.954 19.000 -0.056 0.000 0.819 113 A HN 0.494 nan 8.150 nan 0.000 0.442 114 A N -0.648 122.148 122.820 -0.039 0.000 1.969 114 A HA -0.029 4.291 4.320 0.000 0.000 0.218 114 A C 2.413 179.984 177.584 -0.022 0.000 1.169 114 A CA 2.015 54.045 52.037 -0.011 0.000 0.635 114 A CB -0.639 18.370 19.000 0.015 0.000 0.810 114 A HN 0.446 nan 8.150 nan 0.000 0.445 115 S N -0.582 115.084 115.700 -0.058 0.000 2.362 115 S HA -0.070 4.400 4.470 0.000 0.000 0.221 115 S C 1.812 176.364 174.600 -0.081 0.000 1.032 115 S CA 1.230 59.379 58.200 -0.086 0.000 0.973 115 S CB -0.309 62.805 63.200 -0.143 0.000 0.849 115 S HN 0.315 nan 8.310 nan 0.000 0.465 116 V N 1.817 121.682 119.914 -0.081 0.000 2.626 116 V HA -0.069 4.051 4.120 0.000 0.000 0.252 116 V C 2.432 178.495 176.094 -0.051 0.000 1.067 116 V CA 1.686 63.940 62.300 -0.077 0.000 1.081 116 V CB -1.234 30.544 31.823 -0.075 0.000 0.686 116 V HN 0.591 nan 8.190 nan 0.000 0.468 117 G N -0.296 108.481 108.800 -0.039 0.000 2.598 117 G HA2 -0.047 3.913 3.960 0.000 0.000 0.215 117 G HA3 -0.047 3.913 3.960 0.000 0.000 0.215 117 G C 0.698 175.586 174.900 -0.019 0.000 1.131 117 G CA 0.113 45.199 45.100 -0.023 0.000 0.785 117 G HN 0.387 nan 8.290 nan 0.000 0.539 118 V N 1.201 121.099 119.914 -0.025 0.000 2.485 118 V HA 0.083 4.204 4.120 0.000 0.000 0.287 118 V C 0.084 176.152 176.094 -0.043 0.000 1.022 118 V CA 0.240 62.523 62.300 -0.027 0.000 1.067 118 V CB 0.994 32.795 31.823 -0.037 0.000 0.967 118 V HN 0.354 nan 8.190 nan 0.000 0.479 119 Q N 3.961 123.737 119.800 -0.041 0.000 2.398 119 Q HA 0.577 4.917 4.340 0.000 0.000 0.251 119 Q C 0.695 176.647 176.000 -0.080 0.000 0.999 119 Q CA 0.460 56.234 55.803 -0.048 0.000 0.874 119 Q CB 1.527 30.246 28.738 -0.032 0.000 1.215 119 Q HN 1.097 nan 8.270 nan 0.000 0.470 120 G N 1.690 110.423 108.800 -0.111 0.000 2.445 120 G HA2 -0.188 3.772 3.960 0.000 0.000 0.212 120 G HA3 -0.188 3.772 3.960 0.000 0.000 0.212 120 G C -0.665 174.055 174.900 -0.300 0.000 1.217 120 G CA -0.782 44.209 45.100 -0.181 0.000 1.002 120 G HN 0.482 nan 8.290 nan 0.000 0.574 121 S N 0.304 115.706 115.700 -0.496 0.000 2.585 121 S HA 0.843 5.313 4.470 0.000 0.000 0.277 121 S C 0.682 174.932 174.600 -0.584 0.000 1.241 121 S CA 0.828 58.457 58.200 -0.951 0.000 1.041 121 S CB 1.171 63.172 63.200 -1.998 0.000 0.987 121 S HN 2.244 nan 8.310 nan 0.000 0.512 122 G N 0.544 109.069 108.800 -0.458 0.000 2.323 122 G HA2 0.438 4.398 3.960 0.000 0.000 0.291 122 G HA3 0.438 4.398 3.960 0.000 0.000 0.291 122 G C -2.633 172.313 174.900 0.076 0.000 1.278 122 G CA -0.883 44.271 45.100 0.090 0.000 0.860 122 G HN 0.548 nan 8.290 nan 0.000 0.504 123 W N -0.700 120.631 121.300 0.052 0.000 3.033 123 W HA 0.671 5.331 4.660 -0.000 0.000 0.336 123 W C 0.263 176.684 176.519 -0.163 0.000 1.173 123 W CA -0.203 57.066 57.345 -0.128 0.000 1.185 123 W CB 2.430 31.802 29.460 -0.147 0.000 1.425 123 W HN 0.934 nan 8.180 nan 0.000 0.536 124 G N 0.841 109.563 108.800 -0.130 0.000 2.415 124 G HA2 0.662 4.622 3.960 0.000 0.000 0.327 124 G HA3 0.662 4.622 3.960 0.000 0.000 0.327 124 G C -2.143 172.600 174.900 -0.262 0.000 1.182 124 G CA -0.503 44.538 45.100 -0.098 0.000 0.924 124 G HN 0.432 nan 8.290 nan 0.000 0.470 125 W N 0.876 122.248 121.300 0.120 0.000 3.032 125 W HA 0.536 5.196 4.660 -0.000 0.000 0.335 125 W C -0.838 175.782 176.519 0.168 0.000 1.154 125 W CA -0.924 56.502 57.345 0.134 0.000 1.204 125 W CB 2.457 31.982 29.460 0.108 0.000 1.416 125 W HN 0.456 nan 8.180 nan 0.000 0.521 126 L N 2.993 124.527 121.223 0.518 0.000 2.298 126 L HA 0.926 5.266 4.340 0.000 0.000 0.284 126 L C -0.139 177.018 176.870 0.478 0.000 1.013 126 L CA -0.029 55.102 54.840 0.486 0.000 0.824 126 L CB 0.489 42.875 42.059 0.544 0.000 1.221 126 L HN 0.461 nan 8.230 nan 0.000 0.418 127 G N 3.189 112.233 108.800 0.407 0.000 3.013 127 G HA2 0.557 4.517 3.960 0.000 0.000 0.278 127 G HA3 0.557 4.517 3.960 0.000 0.000 0.278 127 G C -1.835 173.293 174.900 0.381 0.000 1.353 127 G CA -0.558 44.738 45.100 0.327 0.000 1.043 127 G HN 0.472 nan 8.290 nan 0.000 0.523 128 F N 0.986 121.036 119.950 0.166 0.000 2.493 128 F HA 0.484 5.011 4.527 0.000 0.000 0.329 128 F C -0.322 175.538 175.800 0.100 0.000 1.126 128 F CA -1.295 56.802 58.000 0.162 0.000 0.937 128 F CB 2.021 41.096 39.000 0.125 0.000 1.146 128 F HN 0.336 nan 8.300 nan 0.000 0.442 129 N N 6.198 124.608 118.700 -0.483 0.000 2.437 129 N HA 0.146 4.886 4.740 0.000 0.000 0.243 129 N C 0.582 175.764 175.510 -0.546 0.000 1.041 129 N CA 0.045 52.890 53.050 -0.341 0.000 0.940 129 N CB 1.038 39.398 38.487 -0.211 0.000 1.133 129 N HN 0.780 nan 8.380 nan 0.000 0.506 130 K N 2.611 122.912 120.400 -0.164 0.000 2.057 130 K HA -0.114 4.206 4.320 0.000 0.000 0.207 130 K C 1.159 177.701 176.600 -0.096 0.000 1.049 130 K CA 1.196 57.482 56.287 -0.001 0.000 0.931 130 K CB 0.276 32.835 32.500 0.099 0.000 0.714 130 K HN 0.606 nan 8.250 nan 0.000 0.440 131 E N 0.454 120.581 120.200 -0.120 0.000 2.058 131 E HA -0.154 4.196 4.350 0.000 0.000 0.194 131 E C 2.070 178.554 176.600 -0.194 0.000 0.997 131 E CA 0.980 57.308 56.400 -0.120 0.000 0.801 131 E CB 0.112 29.754 29.700 -0.096 0.000 0.746 131 E HN 0.149 nan 8.360 nan 0.000 0.450 132 R N -0.649 119.652 120.500 -0.331 0.000 2.240 132 R HA 0.037 4.377 4.340 0.000 0.000 0.203 132 R C 1.118 177.060 176.300 -0.598 0.000 1.011 132 R CA 0.774 56.558 56.100 -0.526 0.000 1.007 132 R CB 0.055 29.844 30.300 -0.851 0.000 0.911 132 R HN 0.303 nan 8.270 nan 0.000 0.468 133 G N 2.635 111.129 108.800 -0.510 0.000 2.272 133 G HA2 -0.278 3.682 3.960 0.000 0.000 0.280 133 G HA3 -0.278 3.682 3.960 0.000 0.000 0.280 133 G C -0.094 174.617 174.900 -0.314 0.000 1.067 133 G CA 1.076 45.976 45.100 -0.333 0.000 0.902 133 G HN 0.731 nan 8.290 nan 0.000 0.500 134 H N -3.299 115.413 119.070 -0.598 0.000 2.960 134 H HA 0.655 5.211 4.556 0.000 0.000 0.323 134 H C -0.114 174.996 175.328 -0.365 0.000 1.326 134 H CA -1.586 54.282 56.048 -0.301 0.000 1.124 134 H CB 0.995 30.661 29.762 -0.160 0.000 1.853 134 H HN 0.125 nan 8.280 nan 0.000 0.536 135 L N 0.839 122.152 121.223 0.149 0.000 2.464 135 L HA 0.217 4.558 4.340 0.000 0.000 0.264 135 L C 0.041 176.997 176.870 0.143 0.000 1.199 135 L CA 0.203 55.189 54.840 0.243 0.000 0.818 135 L CB 0.779 43.066 42.059 0.380 0.000 1.102 135 L HN 0.626 nan 8.230 nan 0.000 0.473 136 Q N 1.679 121.666 119.800 0.312 0.000 2.327 136 Q HA 0.459 4.799 4.340 0.000 0.000 0.265 136 Q C -1.625 174.593 176.000 0.364 0.000 0.993 136 Q CA -0.487 55.483 55.803 0.279 0.000 0.885 136 Q CB 2.143 30.984 28.738 0.171 0.000 1.379 136 Q HN 0.527 nan 8.270 nan 0.000 0.408 137 I N 2.609 123.404 120.570 0.375 0.000 2.385 137 I HA 0.787 4.957 4.170 0.000 0.000 0.294 137 I C -0.242 176.011 176.117 0.228 0.000 0.988 137 I CA -0.374 61.105 61.300 0.300 0.000 1.265 137 I CB 1.619 39.755 38.000 0.226 0.000 1.388 137 I HN 0.734 nan 8.210 nan 0.000 0.480 138 A N 4.799 127.765 122.820 0.244 0.000 2.587 138 A HA 0.922 5.243 4.320 0.000 0.000 0.293 138 A C -1.415 176.327 177.584 0.263 0.000 1.087 138 A CA -0.586 51.578 52.037 0.212 0.000 0.692 138 A CB 1.721 20.829 19.000 0.181 0.000 1.291 138 A HN 0.749 nan 8.150 nan 0.000 0.407 139 A N -0.187 122.761 122.820 0.213 0.000 2.374 139 A HA 0.712 5.032 4.320 0.000 0.000 0.317 139 A C -0.613 177.117 177.584 0.244 0.000 1.094 139 A CA -0.430 51.745 52.037 0.230 0.000 0.765 139 A CB 0.862 19.942 19.000 0.132 0.000 1.268 139 A HN 1.366 nan 8.150 nan 0.000 0.438 140 C N 2.785 122.279 119.300 0.323 0.000 2.563 140 C HA 0.777 5.237 4.460 0.000 0.000 0.314 140 C C -2.451 172.704 174.990 0.275 0.000 1.199 140 C CA -0.977 58.206 59.018 0.275 0.000 1.564 140 C CB 1.821 29.744 27.740 0.305 0.000 2.173 140 C HN 0.757 nan 8.230 nan 0.000 0.485 141 P HA 0.230 nan 4.420 nan 0.000 0.281 141 P C -0.037 177.435 177.300 0.286 0.000 1.249 141 P CA 0.416 63.623 63.100 0.178 0.000 0.810 141 P CB 0.729 32.496 31.700 0.112 0.000 1.008 142 N N 1.407 120.269 118.700 0.270 0.000 1.276 142 N HA -0.238 4.502 4.740 0.000 0.000 0.137 142 N C 0.805 176.855 175.510 0.901 0.000 0.642 142 N CA 1.265 54.652 53.050 0.563 0.000 0.986 142 N CB -1.354 37.448 38.487 0.526 0.000 1.277 142 N HN 0.581 nan 8.380 nan 0.000 0.495 143 Q N 1.549 121.729 119.800 0.633 0.000 2.179 143 Q HA 0.221 4.561 4.340 0.000 0.000 0.213 143 Q C -0.962 175.086 176.000 0.079 0.000 0.833 143 Q CA 0.019 55.975 55.803 0.255 0.000 0.990 143 Q CB -0.094 28.519 28.738 -0.207 0.000 1.132 143 Q HN 0.426 nan 8.270 nan 0.000 0.493 144 D N 3.813 124.312 120.400 0.166 0.000 2.451 144 D HA 0.025 4.665 4.640 0.000 0.000 0.254 144 D C -2.116 174.157 176.300 -0.046 0.000 1.204 144 D CA -0.758 53.280 54.000 0.064 0.000 0.896 144 D CB 0.657 41.516 40.800 0.098 0.000 1.136 144 D HN 0.104 nan 8.370 nan 0.000 0.499 145 P HA 0.003 nan 4.420 nan 0.000 0.275 145 P C 0.820 177.925 177.300 -0.324 0.000 1.227 145 P CA -0.646 62.281 63.100 -0.288 0.000 0.781 145 P CB 1.306 32.838 31.700 -0.280 0.000 0.906 146 L N 3.356 124.228 121.223 -0.584 0.000 1.956 146 L HA -0.227 4.113 4.340 0.000 0.000 0.216 146 L C 2.789 179.451 176.870 -0.346 0.000 1.073 146 L CA 2.157 56.649 54.840 -0.580 0.000 0.762 146 L CB -1.249 40.159 42.059 -1.086 0.000 0.889 146 L HN 0.468 nan 8.230 nan 0.000 0.433 147 Q N -1.189 118.405 119.800 -0.344 0.000 2.084 147 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 147 Q C 2.010 177.920 176.000 -0.150 0.000 0.978 147 Q CA 1.639 57.319 55.803 -0.206 0.000 0.844 147 Q CB -0.490 28.137 28.738 -0.185 0.000 0.898 147 Q HN 0.661 nan 8.270 nan 0.000 0.426 148 G N -0.503 108.201 108.800 -0.160 0.000 2.432 148 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 148 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 148 G C 1.376 176.226 174.900 -0.083 0.000 1.135 148 G CA 1.422 46.455 45.100 -0.111 0.000 0.767 148 G HN 0.563 nan 8.290 nan 0.000 0.550 149 T N -3.381 111.119 114.554 -0.090 0.000 2.990 149 T HA 0.121 4.471 4.350 0.000 0.000 0.250 149 T C 1.941 176.615 174.700 -0.043 0.000 1.041 149 T CA 1.472 63.541 62.100 -0.052 0.000 1.010 149 T CB 0.331 69.180 68.868 -0.033 0.000 1.003 149 T HN 0.325 nan 8.240 nan 0.000 0.499 150 T N -3.237 111.278 114.554 -0.064 0.000 2.966 150 T HA 0.519 4.869 4.350 0.000 0.000 0.254 150 T C 1.942 176.615 174.700 -0.045 0.000 0.961 150 T CA 0.844 62.918 62.100 -0.044 0.000 0.915 150 T CB 0.054 68.898 68.868 -0.040 0.000 1.186 150 T HN 0.901 nan 8.240 nan 0.000 0.505 151 G N 1.645 110.406 108.800 -0.064 0.000 2.217 151 G HA2 -0.170 3.790 3.960 0.000 0.000 0.246 151 G HA3 -0.170 3.790 3.960 0.000 0.000 0.246 151 G C -0.057 174.816 174.900 -0.045 0.000 0.990 151 G CA 0.106 45.175 45.100 -0.051 0.000 0.627 151 G HN 0.551 nan 8.290 nan 0.000 0.522 152 L N 1.304 122.495 121.223 -0.053 0.000 2.397 152 L HA 0.450 4.790 4.340 0.000 0.000 0.271 152 L C 1.227 178.067 176.870 -0.050 0.000 1.148 152 L CA -0.209 54.617 54.840 -0.024 0.000 0.825 152 L CB 0.703 42.759 42.059 -0.006 0.000 1.117 152 L HN 0.151 nan 8.230 nan 0.000 0.456 153 I N 5.441 126.034 120.570 0.039 0.000 2.352 153 I HA 0.156 4.326 4.170 0.000 0.000 0.290 153 I C -1.814 174.315 176.117 0.020 0.000 1.036 153 I CA -1.681 59.632 61.300 0.021 0.000 1.336 153 I CB 1.310 39.374 38.000 0.106 0.000 1.407 153 I HN 0.337 nan 8.210 nan 0.000 0.497 154 P HA 0.088 nan 4.420 nan 0.000 0.271 154 P C -0.025 177.369 177.300 0.156 0.000 1.220 154 P CA 0.117 63.152 63.100 -0.108 0.000 0.768 154 P CB 1.510 32.881 31.700 -0.547 0.000 0.848 155 L N 2.322 123.743 121.223 0.330 0.000 2.586 155 L HA 0.307 4.648 4.340 0.000 0.000 0.204 155 L C 0.665 177.750 176.870 0.358 0.000 1.053 155 L CA 0.288 55.325 54.840 0.329 0.000 0.856 155 L CB 0.094 42.373 42.059 0.368 0.000 1.192 155 L HN 0.266 nan 8.230 nan 0.000 0.484 156 L N 0.478 121.966 121.223 0.441 0.000 2.476 156 L HA 0.757 5.097 4.340 0.000 0.000 0.269 156 L C -0.605 176.386 176.870 0.202 0.000 0.965 156 L CA -0.217 54.802 54.840 0.299 0.000 0.845 156 L CB 1.669 43.879 42.059 0.251 0.000 1.259 156 L HN -0.049 nan 8.230 nan 0.000 0.403 157 G N 4.509 113.234 108.800 -0.125 0.000 2.448 157 G HA2 0.683 4.643 3.960 0.000 0.000 0.324 157 G HA3 0.683 4.643 3.960 0.000 0.000 0.324 157 G C -1.470 173.220 174.900 -0.349 0.000 1.203 157 G CA -0.433 44.128 45.100 -0.899 0.000 0.954 157 G HN 0.422 nan 8.290 nan 0.000 0.480 158 I N 1.479 121.773 120.570 -0.460 0.000 2.411 158 I HA 0.221 4.391 4.170 0.000 0.000 0.284 158 I C -0.657 175.074 176.117 -0.644 0.000 1.012 158 I CA -0.855 60.218 61.300 -0.379 0.000 1.119 158 I CB 1.892 39.666 38.000 -0.378 0.000 1.261 158 I HN 0.321 nan 8.210 nan 0.000 0.448 159 D N 5.605 125.291 120.400 -1.190 0.000 2.358 159 D HA 0.167 4.807 4.640 0.000 0.000 0.258 159 D C 0.717 176.609 176.300 -0.680 0.000 1.223 159 D CA 0.096 53.052 54.000 -1.741 0.000 0.886 159 D CB 1.292 40.809 40.800 -2.139 0.000 1.120 159 D HN 0.350 nan 8.370 nan 0.000 0.482 160 V N 1.557 121.156 119.914 -0.525 0.000 3.214 160 V HA 0.372 4.492 4.120 0.000 0.000 0.330 160 V C 0.342 176.389 176.094 -0.079 0.000 1.403 160 V CA -1.015 61.209 62.300 -0.127 0.000 1.143 160 V CB -1.118 30.653 31.823 -0.087 0.000 1.098 160 V HN 0.272 nan 8.190 nan 0.000 0.463 161 W N 1.605 122.565 121.300 -0.566 0.000 2.148 161 W HA 0.306 4.967 4.660 0.001 0.000 0.347 161 W C 1.631 177.733 176.519 -0.695 0.000 1.288 161 W CA 0.222 57.207 57.345 -0.601 0.000 1.252 161 W CB 0.467 29.351 29.460 -0.961 0.000 1.156 161 W HN 0.228 nan 8.180 nan 0.000 0.580 162 E N 0.215 120.163 120.200 -0.420 0.000 2.204 162 E HA -0.261 4.089 4.350 0.000 0.000 0.195 162 E C 1.918 178.117 176.600 -0.669 0.000 0.990 162 E CA 1.427 57.392 56.400 -0.724 0.000 0.821 162 E CB -0.243 29.196 29.700 -0.434 0.000 0.750 162 E HN 0.616 nan 8.360 nan 0.000 0.477 163 H N -0.811 118.055 119.070 -0.339 0.000 2.521 163 H HA 0.158 4.715 4.556 0.000 0.000 0.286 163 H C 1.710 176.725 175.328 -0.522 0.000 1.034 163 H CA 0.777 56.593 56.048 -0.386 0.000 1.278 163 H CB 0.038 29.486 29.762 -0.523 0.000 1.386 163 H HN 0.095 nan 8.280 nan 0.000 0.567 164 A N 0.771 123.227 122.820 -0.606 0.000 2.167 164 A HA -0.024 4.297 4.320 0.000 0.000 0.214 164 A C 1.363 178.719 177.584 -0.380 0.000 1.151 164 A CA 0.833 52.594 52.037 -0.459 0.000 0.735 164 A CB -0.545 18.210 19.000 -0.408 0.000 0.802 164 A HN 0.770 nan 8.150 nan 0.000 0.467 165 Y N -7.820 112.224 120.300 -0.428 0.000 2.532 165 Y HA 0.301 4.851 4.550 0.000 0.000 0.282 165 Y C 1.500 177.392 175.900 -0.013 0.000 1.013 165 Y CA -0.454 57.451 58.100 -0.324 0.000 1.159 165 Y CB -0.238 37.719 38.460 -0.838 0.000 1.393 165 Y HN -0.023 nan 8.280 nan 0.000 0.580 166 Y N 1.963 122.007 120.300 -0.427 0.000 2.151 166 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 166 Y C 2.138 178.022 175.900 -0.025 0.000 1.166 166 Y CA 2.478 60.471 58.100 -0.179 0.000 1.163 166 Y CB -0.198 38.097 38.460 -0.275 0.000 0.974 166 Y HN 0.237 nan 8.280 nan 0.000 0.511 167 L N -0.412 120.875 121.223 0.106 0.000 2.127 167 L HA -0.279 4.061 4.340 0.000 0.000 0.211 167 L C 2.451 179.307 176.870 -0.022 0.000 1.089 167 L CA 1.902 56.778 54.840 0.060 0.000 0.757 167 L CB -0.378 41.715 42.059 0.055 0.000 0.899 167 L HN 0.363 nan 8.230 nan 0.000 0.434 168 Q N -1.301 118.479 119.800 -0.034 0.000 2.287 168 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 168 Q C 1.459 177.249 176.000 -0.349 0.000 0.946 168 Q CA 0.671 56.352 55.803 -0.203 0.000 0.868 168 Q CB 0.225 28.818 28.738 -0.241 0.000 0.967 168 Q HN 0.457 nan 8.270 nan 0.000 0.516 169 Y N 0.260 120.561 120.300 0.002 0.000 2.458 169 Y HA 0.235 4.785 4.550 0.000 0.000 0.256 169 Y C 0.378 176.194 175.900 -0.140 0.000 1.159 169 Y CA -0.342 57.751 58.100 -0.012 0.000 1.261 169 Y CB 0.642 39.146 38.460 0.074 0.000 1.119 169 Y HN -0.004 nan 8.280 nan 0.000 0.524 170 K N 0.408 120.638 120.400 -0.283 0.000 1.939 170 K HA -0.326 3.994 4.320 0.000 0.000 0.165 170 K C 1.039 177.227 176.600 -0.687 0.000 1.508 170 K CA 1.794 57.542 56.287 -0.898 0.000 0.525 170 K CB -1.360 30.868 32.500 -0.453 0.000 0.615 170 K HN 0.434 nan 8.250 nan 0.000 0.888 171 N N 0.877 119.379 118.700 -0.331 0.000 2.494 171 N HA -0.051 4.689 4.740 0.000 0.000 0.182 171 N C 0.175 175.738 175.510 0.088 0.000 1.076 171 N CA 1.094 54.188 53.050 0.073 0.000 0.908 171 N CB 0.009 38.566 38.487 0.115 0.000 0.967 171 N HN 0.181 nan 8.380 nan 0.000 0.449 172 V N 2.444 122.378 119.914 0.032 0.000 2.054 172 V HA 0.104 4.224 4.120 0.000 0.000 0.243 172 V C 1.923 177.956 176.094 -0.102 0.000 1.480 172 V CA -0.180 62.122 62.300 0.003 0.000 1.440 172 V CB -0.747 31.099 31.823 0.038 0.000 1.489 172 V HN 0.275 nan 8.190 nan 0.000 0.502 173 R N 3.605 123.970 120.500 -0.226 0.000 2.105 173 R HA -0.145 4.195 4.340 0.000 0.000 0.239 173 R C -0.564 175.525 176.300 -0.350 0.000 1.135 173 R CA 1.756 57.510 56.100 -0.578 0.000 0.967 173 R CB -0.728 29.264 30.300 -0.513 0.000 0.861 173 R HN 0.483 nan 8.270 nan 0.000 0.442 174 P HA -0.114 nan 4.420 nan 0.000 0.218 174 P C 0.250 177.454 177.300 -0.161 0.000 1.148 174 P CA 1.310 64.319 63.100 -0.152 0.000 0.822 174 P CB -0.017 31.630 31.700 -0.089 0.000 0.784 175 D N -2.220 118.090 120.400 -0.151 0.000 2.183 175 D HA -0.160 4.480 4.640 0.000 0.000 0.203 175 D C 1.778 177.808 176.300 -0.450 0.000 0.969 175 D CA 0.927 54.849 54.000 -0.129 0.000 0.842 175 D CB -0.792 40.067 40.800 0.099 0.000 0.957 175 D HN 0.291 nan 8.370 nan 0.000 0.484 176 Y N 0.830 120.596 120.300 -0.890 0.000 2.200 176 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 176 Y C 2.019 177.581 175.900 -0.562 0.000 1.137 176 Y CA 0.977 58.392 58.100 -1.141 0.000 1.163 176 Y CB -0.102 37.792 38.460 -0.945 0.000 0.988 176 Y HN -0.145 nan 8.280 nan 0.000 0.518 177 L N 0.930 121.782 121.223 -0.618 0.000 2.046 177 L HA -0.217 4.123 4.340 0.000 0.000 0.208 177 L C 2.359 179.048 176.870 -0.302 0.000 1.077 177 L CA 1.959 56.458 54.840 -0.568 0.000 0.747 177 L CB -1.064 40.817 42.059 -0.297 0.000 0.896 177 L HN 0.291 nan 8.230 nan 0.000 0.432 178 K N -0.280 120.040 120.400 -0.133 0.000 2.063 178 K HA -0.129 4.191 4.320 0.000 0.000 0.208 178 K C 2.073 178.711 176.600 0.064 0.000 1.048 178 K CA 1.590 57.913 56.287 0.060 0.000 0.928 178 K CB -0.168 32.342 32.500 0.018 0.000 0.713 178 K HN 0.305 nan 8.250 nan 0.000 0.442 179 A N 0.725 123.507 122.820 -0.064 0.000 1.968 179 A HA -0.101 4.219 4.320 0.000 0.000 0.217 179 A C 2.061 179.584 177.584 -0.101 0.000 1.169 179 A CA 1.015 53.074 52.037 0.036 0.000 0.638 179 A CB -0.499 18.610 19.000 0.182 0.000 0.812 179 A HN 0.353 nan 8.150 nan 0.000 0.446 180 I N -1.136 119.232 120.570 -0.336 0.000 2.361 180 I HA -0.202 3.968 4.170 0.000 0.000 0.251 180 I C 1.821 177.696 176.117 -0.404 0.000 1.133 180 I CA 1.064 62.101 61.300 -0.439 0.000 1.413 180 I CB -0.842 36.716 38.000 -0.736 0.000 1.073 180 I HN 0.614 nan 8.210 nan 0.000 0.424 181 W N 1.249 122.437 121.300 -0.187 0.000 2.387 181 W HA -0.181 4.479 4.660 -0.000 0.000 0.272 181 W C 2.164 178.631 176.519 -0.086 0.000 1.224 181 W CA 0.555 57.853 57.345 -0.078 0.000 1.210 181 W CB -0.701 28.759 29.460 -0.001 0.000 1.125 181 W HN 0.200 nan 8.180 nan 0.000 0.572 182 N N 0.085 118.741 118.700 -0.073 0.000 2.459 182 N HA -0.079 4.661 4.740 0.000 0.000 0.181 182 N C 1.270 176.625 175.510 -0.259 0.000 1.046 182 N CA 1.597 54.492 53.050 -0.259 0.000 0.904 182 N CB -0.019 37.969 38.487 -0.832 0.000 0.964 182 N HN 0.224 nan 8.380 nan 0.000 0.444 183 V N -1.745 118.020 119.914 -0.248 0.000 3.085 183 V HA 0.338 4.458 4.120 0.000 0.000 0.345 183 V C 0.299 176.231 176.094 -0.269 0.000 1.397 183 V CA -0.517 61.654 62.300 -0.214 0.000 1.165 183 V CB -0.128 31.585 31.823 -0.183 0.000 1.153 183 V HN -0.146 nan 8.190 nan 0.000 0.495 184 I N 2.901 123.279 120.570 -0.320 0.000 2.556 184 I HA 0.226 4.396 4.170 0.000 0.000 0.284 184 I C 0.513 176.259 176.117 -0.619 0.000 1.114 184 I CA 0.542 61.493 61.300 -0.582 0.000 1.418 184 I CB 0.416 37.838 38.000 -0.964 0.000 1.394 184 I HN 0.301 nan 8.210 nan 0.000 0.552 185 N N 6.462 124.883 118.700 -0.464 0.000 2.719 185 N HA 0.053 4.793 4.740 0.000 0.000 0.243 185 N C 0.610 175.992 175.510 -0.213 0.000 1.104 185 N CA -0.251 52.651 53.050 -0.246 0.000 0.981 185 N CB 0.096 38.523 38.487 -0.099 0.000 1.290 185 N HN 0.450 nan 8.380 nan 0.000 0.513 186 W N 1.311 122.647 121.300 0.061 0.000 2.465 186 W HA -0.033 4.627 4.660 -0.000 0.000 0.268 186 W C 1.995 178.542 176.519 0.047 0.000 1.242 186 W CA 0.003 57.384 57.345 0.060 0.000 1.248 186 W CB 0.248 29.729 29.460 0.036 0.000 1.118 186 W HN 0.561 nan 8.180 nan 0.000 0.587 187 E N 0.920 121.245 120.200 0.209 0.000 2.051 187 E HA -0.271 4.079 4.350 0.000 0.000 0.192 187 E C 2.157 178.835 176.600 0.129 0.000 0.991 187 E CA 1.300 57.788 56.400 0.147 0.000 0.799 187 E CB -0.453 29.308 29.700 0.102 0.000 0.748 187 E HN 0.223 nan 8.360 nan 0.000 0.449 188 N N 0.259 119.022 118.700 0.104 0.000 2.216 188 N HA -0.123 4.618 4.740 0.000 0.000 0.183 188 N C 1.898 177.486 175.510 0.131 0.000 1.017 188 N CA 1.141 54.250 53.050 0.099 0.000 0.861 188 N CB 0.166 38.700 38.487 0.078 0.000 0.986 188 N HN 0.068 nan 8.380 nan 0.000 0.428 189 V N 0.749 120.758 119.914 0.158 0.000 2.358 189 V HA -0.148 3.972 4.120 0.000 0.000 0.246 189 V C 2.369 178.613 176.094 0.250 0.000 1.047 189 V CA 1.787 64.223 62.300 0.227 0.000 1.035 189 V CB -0.944 31.074 31.823 0.325 0.000 0.658 189 V HN 0.351 nan 8.190 nan 0.000 0.452 190 T N -0.640 114.054 114.554 0.233 0.000 2.821 190 T HA -0.200 4.150 4.350 0.000 0.000 0.267 190 T C 1.891 176.710 174.700 0.199 0.000 1.046 190 T CA 1.685 63.907 62.100 0.204 0.000 1.139 190 T CB -0.145 68.813 68.868 0.150 0.000 0.871 190 T HN 0.647 nan 8.240 nan 0.000 0.454 191 E N 0.944 121.232 120.200 0.147 0.000 2.058 191 E HA -0.189 4.161 4.350 0.000 0.000 0.194 191 E C 2.355 179.008 176.600 0.090 0.000 0.997 191 E CA 1.107 57.569 56.400 0.103 0.000 0.801 191 E CB 0.020 29.770 29.700 0.085 0.000 0.746 191 E HN 0.390 nan 8.360 nan 0.000 0.450 192 R N -0.812 119.756 120.500 0.114 0.000 2.092 192 R HA -0.156 4.184 4.340 0.000 0.000 0.231 192 R C 2.380 178.719 176.300 0.066 0.000 1.119 192 R CA 1.474 57.628 56.100 0.089 0.000 0.970 192 R CB -0.443 29.931 30.300 0.123 0.000 0.864 192 R HN 0.357 nan 8.270 nan 0.000 0.440 193 Y N 0.835 121.129 120.300 -0.011 0.000 2.200 193 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 193 Y C 2.113 177.902 175.900 -0.186 0.000 1.137 193 Y CA 1.372 59.412 58.100 -0.099 0.000 1.163 193 Y CB 0.044 38.497 38.460 -0.012 0.000 0.988 193 Y HN -0.114 nan 8.280 nan 0.000 0.518 194 M N 0.325 119.896 119.600 -0.049 0.000 2.213 194 M HA -0.103 4.378 4.480 0.000 0.000 0.263 194 M C 2.293 178.462 176.300 -0.218 0.000 1.062 194 M CA 1.430 56.638 55.300 -0.154 0.000 1.105 194 M CB -1.675 30.934 32.600 0.015 0.000 1.385 194 M HN 0.500 nan 8.290 nan 0.000 0.417 195 A N -1.316 121.408 122.820 -0.160 0.000 2.216 195 A HA -0.091 4.229 4.320 0.000 0.000 0.214 195 A C 2.190 179.648 177.584 -0.211 0.000 1.160 195 A CA 0.938 52.892 52.037 -0.138 0.000 0.725 195 A CB -0.823 18.132 19.000 -0.074 0.000 0.784 195 A HN 0.586 nan 8.150 nan 0.000 0.472 196 C N -1.175 117.887 119.300 -0.397 0.000 2.780 196 C HA 0.168 4.628 4.460 0.000 0.000 0.267 196 C C 2.263 176.938 174.990 -0.525 0.000 1.266 196 C CA 0.102 58.806 59.018 -0.523 0.000 1.709 196 C CB -0.722 26.396 27.740 -1.037 0.000 1.975 196 C HN 0.607 nan 8.230 nan 0.000 0.582 197 K N 1.369 121.478 120.400 -0.485 0.000 2.217 197 K HA -0.025 4.295 4.320 0.000 0.000 0.202 197 K C 0.905 177.414 176.600 -0.152 0.000 1.051 197 K CA 0.543 56.637 56.287 -0.322 0.000 0.952 197 K CB 0.032 32.362 32.500 -0.284 0.000 0.736 197 K HN 0.561 nan 8.250 nan 0.000 0.453 198 K N 0.000 120.321 120.400 -0.131 0.000 2.780 198 K HA 0.000 4.320 4.320 0.000 0.000 0.191 198 K CA 0.000 56.243 56.287 -0.072 0.000 0.838 198 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543