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 2gds_1_C DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKN HAAYVNNLNV 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 0.000 176.430 176.600 -0.283 0.000 0.988 1 K CA 0.000 56.187 56.287 -0.166 0.000 0.838 1 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 2 H N 0.067 119.134 119.070 -0.005 0.000 2.570 2 H HA 0.710 5.266 4.556 -0.000 0.000 0.342 2 H C 0.195 175.473 175.328 -0.082 0.000 1.245 2 H CA -0.306 55.734 56.048 -0.014 0.000 1.318 2 H CB 1.569 31.303 29.762 -0.047 0.000 1.694 2 H HN 0.641 nan 8.280 nan 0.000 0.592 3 S N 0.385 116.112 115.700 0.044 0.000 2.550 3 S HA 0.278 4.748 4.470 -0.000 0.000 0.270 3 S C -1.288 173.279 174.600 -0.055 0.000 1.145 3 S CA -1.049 57.130 58.200 -0.036 0.000 0.852 3 S CB 1.223 64.421 63.200 -0.003 0.000 1.119 3 S HN 0.497 nan 8.310 nan 0.000 0.465 4 L N 3.862 125.000 121.223 -0.141 0.000 2.638 4 L HA 0.321 4.661 4.340 -0.000 0.000 0.273 4 L C -1.926 174.937 176.870 -0.012 0.000 1.147 4 L CA -1.015 53.692 54.840 -0.221 0.000 0.941 4 L CB -0.404 41.463 42.059 -0.320 0.000 1.251 4 L HN 0.556 nan 8.230 nan 0.000 0.479 5 P HA 0.035 nan 4.420 nan 0.000 0.268 5 P C -0.840 176.590 177.300 0.216 0.000 1.205 5 P CA -0.259 62.966 63.100 0.209 0.000 0.771 5 P CB 0.619 32.513 31.700 0.324 0.000 0.858 6 D N 1.983 122.434 120.400 0.084 0.000 2.424 6 D HA 0.071 4.711 4.640 -0.000 0.000 0.244 6 D C 0.489 176.666 176.300 -0.203 0.000 1.134 6 D CA 0.018 53.994 54.000 -0.040 0.000 0.881 6 D CB 0.888 41.643 40.800 -0.074 0.000 1.191 6 D HN 0.244 nan 8.370 nan 0.000 0.445 7 L N 5.174 126.055 121.223 -0.570 0.000 2.490 7 L HA 0.056 4.396 4.340 -0.000 0.000 0.274 7 L C -1.096 175.385 176.870 -0.648 0.000 1.201 7 L CA -0.672 53.668 54.840 -0.833 0.000 0.869 7 L CB 0.483 41.792 42.059 -1.250 0.000 1.123 7 L HN 0.299 nan 8.230 nan 0.000 0.484 8 P HA -0.036 nan 4.420 nan 0.000 0.242 8 P C -1.278 175.840 177.300 -0.304 0.000 1.197 8 P CA 0.745 63.618 63.100 -0.378 0.000 0.765 8 P CB -0.214 31.384 31.700 -0.169 0.000 0.936 9 Y N -1.997 118.192 120.300 -0.185 0.000 2.656 9 Y HA 0.469 5.019 4.550 -0.001 0.000 0.334 9 Y C -0.903 174.832 175.900 -0.275 0.000 1.179 9 Y CA -2.077 55.920 58.100 -0.172 0.000 1.050 9 Y CB -0.025 38.371 38.460 -0.107 0.000 1.308 9 Y HN -0.274 nan 8.280 nan 0.000 0.456 10 D N -0.432 119.958 120.400 -0.016 0.000 2.341 10 D HA 0.092 4.732 4.640 -0.000 0.000 0.245 10 D C 0.201 176.491 176.300 -0.017 0.000 1.106 10 D CA -0.457 53.440 54.000 -0.172 0.000 0.905 10 D CB 0.701 41.431 40.800 -0.117 0.000 1.202 10 D HN 0.552 nan 8.370 nan 0.000 0.426 11 Y N 1.145 121.444 120.300 -0.002 0.000 2.271 11 Y HA -0.090 4.460 4.550 -0.000 0.000 0.284 11 Y C 2.481 178.408 175.900 0.045 0.000 1.189 11 Y CA 1.667 59.774 58.100 0.012 0.000 1.229 11 Y CB -0.666 37.782 38.460 -0.021 0.000 0.973 11 Y HN 0.698 nan 8.280 nan 0.000 0.537 12 G N -1.600 107.300 108.800 0.167 0.000 3.284 12 G HA2 0.285 4.244 3.960 -0.000 0.000 0.236 12 G HA3 0.285 4.244 3.960 -0.000 0.000 0.236 12 G C 1.497 176.426 174.900 0.049 0.000 1.158 12 G CA 0.356 45.514 45.100 0.096 0.000 0.774 12 G HN 0.408 nan 8.290 nan 0.000 0.545 13 A N 0.158 123.006 122.820 0.046 0.000 2.206 13 A HA 0.349 4.669 4.320 -0.000 0.000 0.211 13 A C 1.748 179.276 177.584 -0.094 0.000 1.158 13 A CA 0.402 52.423 52.037 -0.026 0.000 0.761 13 A CB -0.104 18.882 19.000 -0.023 0.000 0.801 13 A HN 0.365 nan 8.150 nan 0.000 0.473 14 L N -0.451 120.743 121.223 -0.049 0.000 2.808 14 L HA 0.182 4.521 4.340 -0.000 0.000 0.246 14 L C 0.081 176.974 176.870 0.039 0.000 1.153 14 L CA -0.317 54.514 54.840 -0.016 0.000 0.956 14 L CB 0.085 42.139 42.059 -0.008 0.000 1.270 14 L HN 0.215 nan 8.230 nan 0.000 0.528 15 E N 2.313 122.505 120.200 -0.014 0.000 2.398 15 E HA 0.066 4.415 4.350 -0.000 0.000 0.263 15 E C -1.449 175.003 176.600 -0.246 0.000 1.046 15 E CA -1.059 55.294 56.400 -0.078 0.000 0.908 15 E CB 0.972 30.646 29.700 -0.044 0.000 0.963 15 E HN 0.017 nan 8.360 nan 0.000 0.431 16 P HA 0.003 nan 4.420 nan 0.000 0.257 16 P C 0.556 177.758 177.300 -0.164 0.000 1.281 16 P CA 0.502 63.451 63.100 -0.250 0.000 0.826 16 P CB 0.312 31.887 31.700 -0.207 0.000 1.237 17 H N 1.009 120.154 119.070 0.124 0.000 2.299 17 H HA 0.115 4.670 4.556 -0.001 0.000 0.302 17 H C 1.109 176.614 175.328 0.294 0.000 1.078 17 H CA 0.907 57.076 56.048 0.202 0.000 1.323 17 H CB -0.137 29.700 29.762 0.124 0.000 1.381 17 H HN 0.218 nan 8.280 nan 0.000 0.498 18 I N 3.036 123.793 120.570 0.312 0.000 2.439 18 I HA 0.062 4.232 4.170 -0.000 0.000 0.283 18 I C -0.201 176.028 176.117 0.187 0.000 1.023 18 I CA -1.014 60.476 61.300 0.318 0.000 1.100 18 I CB 1.477 39.691 38.000 0.357 0.000 1.238 18 I HN 0.124 nan 8.210 nan 0.000 0.445 19 N N 5.107 123.887 118.700 0.133 0.000 2.267 19 N HA 0.011 4.751 4.740 -0.000 0.000 0.226 19 N C 1.011 176.575 175.510 0.090 0.000 1.314 19 N CA 0.283 53.376 53.050 0.071 0.000 0.887 19 N CB 0.724 39.223 38.487 0.020 0.000 1.120 19 N HN 0.652 nan 8.380 nan 0.000 0.440 20 A N -0.690 122.169 122.820 0.065 0.000 2.066 20 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 20 A C 2.077 179.677 177.584 0.026 0.000 1.157 20 A CA 1.274 53.360 52.037 0.082 0.000 0.670 20 A CB -0.778 18.267 19.000 0.075 0.000 0.804 20 A HN 0.849 nan 8.150 nan 0.000 0.453 21 Q N -0.455 119.347 119.800 0.004 0.000 2.123 21 Q HA -0.011 4.329 4.340 -0.000 0.000 0.196 21 Q C 1.891 177.870 176.000 -0.036 0.000 0.958 21 Q CA 0.952 56.733 55.803 -0.038 0.000 0.841 21 Q CB -0.135 28.589 28.738 -0.024 0.000 0.915 21 Q HN 0.692 nan 8.270 nan 0.000 0.455 22 I N 0.460 121.048 120.570 0.029 0.000 2.179 22 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 22 I C 2.415 178.610 176.117 0.130 0.000 1.088 22 I CA 0.888 62.232 61.300 0.073 0.000 1.357 22 I CB -0.212 37.868 38.000 0.133 0.000 1.051 22 I HN 0.347 nan 8.210 nan 0.000 0.409 23 M N 0.006 119.695 119.600 0.148 0.000 2.086 23 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 23 M C 2.336 178.556 176.300 -0.132 0.000 1.067 23 M CA 1.875 57.282 55.300 0.178 0.000 1.116 23 M CB -1.152 31.611 32.600 0.271 0.000 1.348 23 M HN 0.275 nan 8.290 nan 0.000 0.407 24 Q N 0.922 120.431 119.800 -0.486 0.000 1.956 24 Q HA -0.145 4.195 4.340 -0.000 0.000 0.208 24 Q C 1.962 177.646 176.000 -0.527 0.000 0.998 24 Q CA 2.058 57.199 55.803 -1.103 0.000 0.855 24 Q CB -0.749 27.612 28.738 -0.629 0.000 0.928 24 Q HN 0.532 nan 8.270 nan 0.000 0.418 25 L N -0.493 120.587 121.223 -0.238 0.000 2.042 25 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 25 L C 2.705 179.560 176.870 -0.025 0.000 1.076 25 L CA 1.861 56.628 54.840 -0.122 0.000 0.749 25 L CB -0.764 41.243 42.059 -0.086 0.000 0.893 25 L HN 0.531 nan 8.230 nan 0.000 0.432 26 H N -1.358 117.681 119.070 -0.051 0.000 2.289 26 H HA -0.286 4.270 4.556 -0.000 0.000 0.296 26 H C 2.438 177.871 175.328 0.174 0.000 1.091 26 H CA 2.040 58.128 56.048 0.067 0.000 1.274 26 H CB 0.194 30.162 29.762 0.344 0.000 1.364 26 H HN 0.354 nan 8.280 nan 0.000 0.490 27 H N -0.063 119.074 119.070 0.111 0.000 2.268 27 H HA -0.090 4.465 4.556 -0.000 0.000 0.304 27 H C 2.563 177.909 175.328 0.031 0.000 1.064 27 H CA 2.289 58.370 56.048 0.055 0.000 1.316 27 H CB -0.323 29.301 29.762 -0.230 0.000 1.386 27 H HN 0.316 nan 8.280 nan 0.000 0.496 28 S N -1.189 114.512 115.700 0.001 0.000 2.474 28 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 28 S C 1.784 176.313 174.600 -0.118 0.000 0.997 28 S CA 1.254 59.415 58.200 -0.065 0.000 0.949 28 S CB 0.107 63.307 63.200 0.000 0.000 0.766 28 S HN 0.290 nan 8.310 nan 0.000 0.517 29 K N 0.715 121.042 120.400 -0.120 0.000 2.353 29 K HA 0.370 4.690 4.320 -0.000 0.000 0.206 29 K C 2.043 178.520 176.600 -0.206 0.000 1.191 29 K CA 0.381 56.583 56.287 -0.142 0.000 0.897 29 K CB -0.132 32.294 32.500 -0.123 0.000 1.283 29 K HN 0.183 nan 8.250 nan 0.000 0.477 30 N N 0.193 118.759 118.700 -0.223 0.000 2.092 30 N HA -0.161 4.579 4.740 -0.000 0.000 0.189 30 N C 1.622 176.841 175.510 -0.484 0.000 1.040 30 N CA 1.173 53.974 53.050 -0.414 0.000 0.845 30 N CB -0.231 38.002 38.487 -0.425 0.000 1.017 30 N HN 0.185 nan 8.380 nan 0.000 0.426 31 H N 1.508 120.370 119.070 -0.347 0.000 2.421 31 H HA 0.097 4.652 4.556 -0.001 0.000 0.298 31 H C 1.739 176.980 175.328 -0.145 0.000 1.087 31 H CA 1.459 57.407 56.048 -0.167 0.000 1.330 31 H CB -0.237 29.564 29.762 0.065 0.000 1.388 31 H HN 0.216 nan 8.280 nan 0.000 0.526 32 A N 0.595 123.311 122.820 -0.173 0.000 1.930 32 A HA 0.034 4.353 4.320 -0.000 0.000 0.217 32 A C 2.686 180.170 177.584 -0.166 0.000 1.175 32 A CA 1.540 53.445 52.037 -0.219 0.000 0.627 32 A CB -1.044 17.829 19.000 -0.211 0.000 0.815 32 A HN 0.531 nan 8.150 nan 0.000 0.443 33 A N -1.327 121.354 122.820 -0.232 0.000 1.969 33 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 33 A C 2.039 179.541 177.584 -0.137 0.000 1.169 33 A CA 1.448 53.353 52.037 -0.219 0.000 0.635 33 A CB -0.676 18.133 19.000 -0.318 0.000 0.810 33 A HN 0.540 nan 8.150 nan 0.000 0.445 34 Y N 0.227 120.499 120.300 -0.047 0.000 2.133 34 Y HA -0.169 4.381 4.550 -0.001 0.000 0.287 34 Y C 2.840 178.712 175.900 -0.047 0.000 1.134 34 Y CA 1.210 59.283 58.100 -0.044 0.000 1.133 34 Y CB -1.238 37.202 38.460 -0.034 0.000 0.987 34 Y HN 0.220 nan 8.280 nan 0.000 0.502 35 V N -0.551 119.402 119.914 0.065 0.000 2.392 35 V HA -0.299 3.820 4.120 -0.000 0.000 0.249 35 V C 2.014 178.073 176.094 -0.057 0.000 1.059 35 V CA 2.416 64.627 62.300 -0.149 0.000 1.051 35 V CB -0.870 30.753 31.823 -0.334 0.000 0.658 35 V HN 0.529 nan 8.190 nan 0.000 0.455 36 N N 1.527 120.209 118.700 -0.030 0.000 2.135 36 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 36 N C 1.726 177.258 175.510 0.036 0.000 1.027 36 N CA 2.047 55.094 53.050 -0.005 0.000 0.849 36 N CB -0.297 38.177 38.487 -0.022 0.000 1.002 36 N HN 0.721 nan 8.380 nan 0.000 0.425 37 N N 0.472 119.209 118.700 0.062 0.000 2.381 37 N HA -0.119 4.621 4.740 -0.000 0.000 0.182 37 N C 1.623 177.197 175.510 0.106 0.000 1.025 37 N CA 0.243 53.353 53.050 0.100 0.000 0.888 37 N CB 0.046 38.623 38.487 0.151 0.000 0.965 37 N HN 0.178 nan 8.380 nan 0.000 0.438 38 L N 1.155 122.429 121.223 0.085 0.000 2.044 38 L HA 0.013 4.353 4.340 -0.000 0.000 0.205 38 L C 1.506 178.436 176.870 0.101 0.000 1.075 38 L CA 1.675 56.555 54.840 0.067 0.000 0.747 38 L CB -0.634 41.417 42.059 -0.014 0.000 0.903 38 L HN 0.083 nan 8.230 nan 0.000 0.435 39 N N -0.332 118.434 118.700 0.110 0.000 2.223 39 N HA -0.143 4.596 4.740 -0.000 0.000 0.185 39 N C 1.834 177.400 175.510 0.093 0.000 1.016 39 N CA 1.680 54.805 53.050 0.125 0.000 0.863 39 N CB -0.329 38.211 38.487 0.088 0.000 0.983 39 N HN 0.322 nan 8.380 nan 0.000 0.429 40 V N 0.758 120.721 119.914 0.081 0.000 2.283 40 V HA -0.155 3.964 4.120 -0.000 0.000 0.243 40 V C 2.221 178.371 176.094 0.094 0.000 1.039 40 V CA 1.750 64.095 62.300 0.076 0.000 1.016 40 V CB -1.048 30.816 31.823 0.069 0.000 0.650 40 V HN 0.292 nan 8.190 nan 0.000 0.449 41 T N -0.309 114.310 114.554 0.109 0.000 2.684 41 T HA -0.220 4.129 4.350 -0.000 0.000 0.267 41 T C 1.827 176.622 174.700 0.158 0.000 1.036 41 T CA 1.791 63.970 62.100 0.132 0.000 1.148 41 T CB -0.262 68.686 68.868 0.134 0.000 0.863 41 T HN 0.552 nan 8.240 nan 0.000 0.436 42 E N 0.700 120.982 120.200 0.138 0.000 2.038 42 E HA -0.194 4.155 4.350 -0.000 0.000 0.195 42 E C 2.380 179.074 176.600 0.156 0.000 1.000 42 E CA 1.167 57.653 56.400 0.143 0.000 0.803 42 E CB -0.163 29.621 29.700 0.140 0.000 0.750 42 E HN 0.596 nan 8.360 nan 0.000 0.448 43 E N 1.179 121.450 120.200 0.118 0.000 2.097 43 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 43 E C 1.840 178.499 176.600 0.098 0.000 1.000 43 E CA 1.376 57.832 56.400 0.093 0.000 0.804 43 E CB 0.089 29.830 29.700 0.068 0.000 0.740 43 E HN 0.103 nan 8.360 nan 0.000 0.454 44 K N -0.685 119.779 120.400 0.107 0.000 2.148 44 K HA -0.167 4.152 4.320 -0.000 0.000 0.204 44 K C 2.097 178.756 176.600 0.098 0.000 1.050 44 K CA 1.185 57.524 56.287 0.087 0.000 0.942 44 K CB -0.237 32.313 32.500 0.084 0.000 0.724 44 K HN 0.237 nan 8.250 nan 0.000 0.446 45 Y N 1.911 122.234 120.300 0.039 0.000 2.220 45 Y HA -0.170 4.379 4.550 -0.001 0.000 0.291 45 Y C 2.490 178.409 175.900 0.031 0.000 1.129 45 Y CA 1.400 59.521 58.100 0.036 0.000 1.161 45 Y CB -0.008 38.477 38.460 0.042 0.000 0.997 45 Y HN 0.047 nan 8.280 nan 0.000 0.522 46 Q N 0.090 120.046 119.800 0.259 0.000 2.226 46 Q HA -0.235 4.104 4.340 -0.000 0.000 0.204 46 Q C 2.162 178.209 176.000 0.078 0.000 0.975 46 Q CA 1.766 57.669 55.803 0.168 0.000 0.866 46 Q CB -0.077 28.733 28.738 0.121 0.000 0.915 46 Q HN 0.642 nan 8.270 nan 0.000 0.440 47 E N -0.562 119.669 120.200 0.052 0.000 2.006 47 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 47 E C 1.813 178.398 176.600 -0.024 0.000 0.993 47 E CA 1.019 57.428 56.400 0.015 0.000 0.808 47 E CB -0.175 29.534 29.700 0.016 0.000 0.764 47 E HN 0.428 nan 8.360 nan 0.000 0.449 48 A N 0.954 123.729 122.820 -0.075 0.000 1.972 48 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 48 A C 2.117 179.609 177.584 -0.153 0.000 1.169 48 A CA 1.221 53.175 52.037 -0.137 0.000 0.635 48 A CB -0.612 18.251 19.000 -0.228 0.000 0.810 48 A HN 0.389 nan 8.150 nan 0.000 0.446 49 L N -0.211 120.919 121.223 -0.154 0.000 2.046 49 L HA -0.038 4.301 4.340 -0.000 0.000 0.208 49 L C 2.647 179.508 176.870 -0.015 0.000 1.077 49 L CA 2.143 56.941 54.840 -0.070 0.000 0.747 49 L CB -0.915 41.194 42.059 0.082 0.000 0.896 49 L HN 0.333 nan 8.230 nan 0.000 0.432 50 A N -0.552 122.267 122.820 -0.001 0.000 1.940 50 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 50 A C 2.250 179.830 177.584 -0.006 0.000 1.176 50 A CA 2.001 54.042 52.037 0.006 0.000 0.631 50 A CB -0.508 18.499 19.000 0.012 0.000 0.814 50 A HN 0.552 nan 8.150 nan 0.000 0.446 51 K N -1.625 118.763 120.400 -0.019 0.000 2.418 51 K HA 0.199 4.518 4.320 -0.000 0.000 0.195 51 K C 1.011 177.597 176.600 -0.024 0.000 1.035 51 K CA 0.478 56.753 56.287 -0.020 0.000 1.003 51 K CB -0.068 32.416 32.500 -0.025 0.000 0.793 51 K HN 0.694 nan 8.250 nan 0.000 0.494 52 G N 2.883 111.665 108.800 -0.031 0.000 2.160 52 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 52 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 52 G C -0.517 174.359 174.900 -0.041 0.000 1.022 52 G CA 0.193 45.275 45.100 -0.029 0.000 0.741 52 G HN 0.350 nan 8.290 nan 0.000 0.508 53 D N 0.571 120.933 120.400 -0.063 0.000 2.435 53 D HA 0.419 5.059 4.640 -0.000 0.000 0.230 53 D C 1.730 177.976 176.300 -0.089 0.000 1.215 53 D CA 0.014 53.974 54.000 -0.067 0.000 0.947 53 D CB 0.686 41.444 40.800 -0.071 0.000 1.048 53 D HN 0.104 nan 8.370 nan 0.000 0.512 54 V N 2.868 122.747 119.914 -0.059 0.000 2.759 54 V HA -0.173 3.946 4.120 -0.000 0.000 0.256 54 V C 2.361 178.426 176.094 -0.049 0.000 1.080 54 V CA 1.444 63.712 62.300 -0.052 0.000 1.101 54 V CB -0.723 31.088 31.823 -0.020 0.000 0.698 54 V HN 0.478 nan 8.190 nan 0.000 0.477 55 T N 0.882 115.411 114.554 -0.043 0.000 2.668 55 T HA -0.097 4.252 4.350 -0.000 0.000 0.262 55 T C 2.174 176.848 174.700 -0.044 0.000 1.045 55 T CA 1.775 63.856 62.100 -0.031 0.000 1.152 55 T CB -0.426 68.429 68.868 -0.023 0.000 0.864 55 T HN 0.572 nan 8.240 nan 0.000 0.419 56 A N 1.281 124.060 122.820 -0.068 0.000 1.940 56 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 56 A C 2.259 179.763 177.584 -0.134 0.000 1.176 56 A CA 1.693 53.681 52.037 -0.082 0.000 0.631 56 A CB -0.704 18.241 19.000 -0.091 0.000 0.814 56 A HN 0.574 nan 8.150 nan 0.000 0.446 57 Q N -0.639 119.022 119.800 -0.233 0.000 2.061 57 Q HA -0.154 4.185 4.340 -0.000 0.000 0.204 57 Q C 2.058 178.042 176.000 -0.028 0.000 0.984 57 Q CA 1.741 57.304 55.803 -0.400 0.000 0.846 57 Q CB -0.332 28.165 28.738 -0.402 0.000 0.902 57 Q HN 0.761 nan 8.270 nan 0.000 0.421 58 I N 0.383 120.956 120.570 0.005 0.000 2.315 58 I HA -0.222 3.947 4.170 -0.000 0.000 0.248 58 I C 2.300 178.453 176.117 0.060 0.000 1.117 58 I CA 0.834 62.169 61.300 0.058 0.000 1.404 58 I CB -0.307 37.713 38.000 0.033 0.000 1.071 58 I HN 0.135 nan 8.210 nan 0.000 0.419 59 A N 0.184 123.022 122.820 0.031 0.000 2.067 59 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 59 A C 2.042 179.663 177.584 0.061 0.000 1.158 59 A CA 1.203 53.261 52.037 0.035 0.000 0.661 59 A CB -0.344 18.665 19.000 0.014 0.000 0.801 59 A HN 0.315 nan 8.150 nan 0.000 0.452 60 L N -0.436 120.842 121.223 0.091 0.000 2.477 60 L HA 0.030 4.369 4.340 -0.000 0.000 0.220 60 L C 2.329 179.309 176.870 0.184 0.000 1.106 60 L CA 1.029 55.958 54.840 0.150 0.000 0.851 60 L CB -0.941 41.245 42.059 0.211 0.000 0.994 60 L HN 0.468 nan 8.230 nan 0.000 0.462 61 Q N 0.501 120.407 119.800 0.175 0.000 1.985 61 Q HA -0.206 4.134 4.340 -0.000 0.000 0.207 61 Q C -0.390 175.679 176.000 0.115 0.000 0.996 61 Q CA 2.253 58.144 55.803 0.146 0.000 0.851 61 Q CB -1.389 27.421 28.738 0.121 0.000 0.921 61 Q HN 0.386 nan 8.270 nan 0.000 0.418 62 P HA -0.203 nan 4.420 nan 0.000 0.216 62 P C 0.953 178.343 177.300 0.150 0.000 1.153 62 P CA 2.078 65.236 63.100 0.096 0.000 0.858 62 P CB -0.127 31.602 31.700 0.049 0.000 0.789 63 A N -0.623 122.287 122.820 0.149 0.000 1.969 63 A HA -0.112 4.207 4.320 -0.000 0.000 0.218 63 A C 2.361 180.072 177.584 0.211 0.000 1.169 63 A CA 1.141 53.301 52.037 0.205 0.000 0.635 63 A CB -1.533 17.566 19.000 0.164 0.000 0.810 63 A HN 0.198 nan 8.150 nan 0.000 0.445 64 L N -0.722 120.592 121.223 0.151 0.000 2.068 64 L HA -0.062 4.277 4.340 -0.000 0.000 0.204 64 L C 2.482 179.391 176.870 0.066 0.000 1.076 64 L CA 1.999 56.893 54.840 0.091 0.000 0.753 64 L CB -0.254 41.829 42.059 0.039 0.000 0.910 64 L HN 0.439 nan 8.230 nan 0.000 0.439 65 K N -0.684 119.768 120.400 0.087 0.000 2.057 65 K HA -0.263 4.056 4.320 -0.000 0.000 0.207 65 K C 2.135 178.800 176.600 0.109 0.000 1.049 65 K CA 1.928 58.256 56.287 0.069 0.000 0.931 65 K CB -0.380 32.170 32.500 0.084 0.000 0.714 65 K HN 0.290 nan 8.250 nan 0.000 0.440 66 F N 1.509 121.475 119.950 0.027 0.000 2.051 66 F HA -0.230 4.297 4.527 0.000 0.000 0.296 66 F C 1.591 177.361 175.800 -0.050 0.000 1.122 66 F CA 2.204 60.229 58.000 0.041 0.000 1.201 66 F CB -0.116 38.961 39.000 0.128 0.000 0.978 66 F HN 0.179 nan 8.300 nan 0.000 0.472 67 N N -0.387 118.327 118.700 0.022 0.000 2.250 67 N HA -0.013 4.727 4.740 -0.000 0.000 0.181 67 N C 1.938 177.390 175.510 -0.097 0.000 1.017 67 N CA 0.940 53.961 53.050 -0.048 0.000 0.866 67 N CB -0.621 37.961 38.487 0.159 0.000 0.985 67 N HN 0.368 nan 8.380 nan 0.000 0.429 68 G N 0.114 108.875 108.800 -0.066 0.000 2.408 68 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 68 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 68 G C 1.531 176.337 174.900 -0.156 0.000 1.150 68 G CA 0.871 45.913 45.100 -0.096 0.000 0.776 68 G HN 0.389 nan 8.290 nan 0.000 0.542 69 G N 0.710 109.392 108.800 -0.197 0.000 2.408 69 G HA2 0.105 4.065 3.960 -0.000 0.000 0.217 69 G HA3 0.105 4.065 3.960 -0.000 0.000 0.217 69 G C 1.752 176.414 174.900 -0.397 0.000 1.150 69 G CA 1.264 46.206 45.100 -0.265 0.000 0.776 69 G HN 0.548 nan 8.290 nan 0.000 0.542 70 G N -0.054 108.398 108.800 -0.580 0.000 2.422 70 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 70 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 70 G C 1.639 176.399 174.900 -0.235 0.000 1.146 70 G CA 1.397 45.995 45.100 -0.836 0.000 0.769 70 G HN 0.521 nan 8.290 nan 0.000 0.547 71 H N 0.905 119.856 119.070 -0.199 0.000 2.326 71 H HA 0.112 4.668 4.556 -0.001 0.000 0.301 71 H C 2.498 177.766 175.328 -0.099 0.000 1.081 71 H CA 1.253 57.304 56.048 0.005 0.000 1.334 71 H CB -0.343 29.424 29.762 0.008 0.000 1.385 71 H HN 0.325 nan 8.280 nan 0.000 0.504 72 I N 0.275 120.655 120.570 -0.317 0.000 2.179 72 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 72 I C 2.057 177.953 176.117 -0.368 0.000 1.088 72 I CA 1.338 62.413 61.300 -0.375 0.000 1.357 72 I CB -0.354 37.454 38.000 -0.320 0.000 1.051 72 I HN 0.280 nan 8.210 nan 0.000 0.409 73 N N 0.486 118.894 118.700 -0.486 0.000 2.058 73 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 73 N C 1.851 176.937 175.510 -0.707 0.000 1.037 73 N CA 1.683 54.277 53.050 -0.760 0.000 0.848 73 N CB -0.751 36.888 38.487 -1.414 0.000 1.021 73 N HN 0.477 nan 8.380 nan 0.000 0.422 74 H N -0.120 118.625 119.070 -0.541 0.000 2.428 74 H HA 0.158 4.714 4.556 -0.001 0.000 0.296 74 H C 2.119 176.931 175.328 -0.860 0.000 1.062 74 H CA 1.231 56.819 56.048 -0.768 0.000 1.350 74 H CB 0.039 29.165 29.762 -1.061 0.000 1.403 74 H HN 0.108 nan 8.280 nan 0.000 0.533 75 S N 0.096 115.610 115.700 -0.311 0.000 2.368 75 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 75 S C 2.142 176.743 174.600 0.002 0.000 1.030 75 S CA 1.245 59.465 58.200 0.032 0.000 0.999 75 S CB -0.151 63.056 63.200 0.012 0.000 0.844 75 S HN 0.307 nan 8.310 nan 0.000 0.459 76 I N 0.272 120.809 120.570 -0.056 0.000 2.233 76 I HA -0.136 4.034 4.170 -0.000 0.000 0.243 76 I C 2.137 178.320 176.117 0.110 0.000 1.093 76 I CA 0.984 62.315 61.300 0.052 0.000 1.380 76 I CB -0.385 37.674 38.000 0.097 0.000 1.067 76 I HN 0.194 nan 8.210 nan 0.000 0.413 77 F N 1.348 121.204 119.950 -0.158 0.000 2.115 77 F HA -0.268 4.259 4.527 -0.000 0.000 0.300 77 F C 2.085 177.926 175.800 0.068 0.000 1.092 77 F CA 1.441 59.374 58.000 -0.112 0.000 1.245 77 F CB -0.809 38.067 39.000 -0.207 0.000 0.995 77 F HN 0.080 nan 8.300 nan 0.000 0.481 78 W N 0.085 121.428 121.300 0.073 0.000 2.392 78 W HA -0.204 4.455 4.660 -0.001 0.000 0.279 78 W C 2.564 179.096 176.519 0.023 0.000 1.225 78 W CA 1.026 58.358 57.345 -0.022 0.000 1.233 78 W CB -0.965 28.515 29.460 0.033 0.000 1.122 78 W HN 0.128 nan 8.180 nan 0.000 0.561 79 T N -2.982 111.720 114.554 0.246 0.000 3.043 79 T HA -0.044 4.306 4.350 -0.000 0.000 0.263 79 T C 1.056 175.827 174.700 0.118 0.000 1.094 79 T CA 1.047 63.254 62.100 0.179 0.000 1.127 79 T CB -0.666 68.288 68.868 0.142 0.000 0.905 79 T HN 0.199 nan 8.240 nan 0.000 0.490 80 N N 0.654 119.394 118.700 0.067 0.000 2.521 80 N HA 0.257 4.996 4.740 -0.000 0.000 0.188 80 N C -0.356 175.095 175.510 -0.099 0.000 1.146 80 N CA 0.128 53.166 53.050 -0.019 0.000 0.893 80 N CB -0.090 38.403 38.487 0.011 0.000 0.975 80 N HN 0.427 nan 8.380 nan 0.000 0.451 81 L N -0.707 120.495 121.223 -0.035 0.000 2.354 81 L HA 0.599 4.938 4.340 -0.000 0.000 0.269 81 L C -0.399 176.431 176.870 -0.066 0.000 1.005 81 L CA -0.763 54.024 54.840 -0.089 0.000 0.819 81 L CB 2.123 44.110 42.059 -0.120 0.000 1.311 81 L HN -0.225 nan 8.230 nan 0.000 0.423 82 S N 0.932 116.505 115.700 -0.211 0.000 2.535 82 S HA 0.460 4.929 4.470 -0.000 0.000 0.272 82 S C -2.274 172.182 174.600 -0.241 0.000 1.149 82 S CA -0.863 57.188 58.200 -0.249 0.000 0.888 82 S CB 2.041 65.221 63.200 -0.033 0.000 1.110 82 S HN 0.429 nan 8.310 nan 0.000 0.463 83 P HA -0.092 nan 4.420 nan 0.000 0.217 83 P C 0.433 177.712 177.300 -0.035 0.000 1.150 83 P CA 1.175 64.197 63.100 -0.130 0.000 0.832 83 P CB -0.343 31.292 31.700 -0.108 0.000 0.787 84 N N -0.221 118.467 118.700 -0.020 0.000 2.346 84 N HA 0.115 4.855 4.740 -0.000 0.000 0.225 84 N C 0.804 176.335 175.510 0.035 0.000 1.144 84 N CA -0.200 52.860 53.050 0.017 0.000 0.837 84 N CB 0.180 38.682 38.487 0.025 0.000 1.069 84 N HN 0.034 nan 8.380 nan 0.000 0.487 85 G N -0.616 108.199 108.800 0.024 0.000 2.642 85 G HA2 0.687 4.647 3.960 -0.000 0.000 0.291 85 G HA3 0.687 4.647 3.960 -0.000 0.000 0.291 85 G C 0.086 175.043 174.900 0.095 0.000 1.345 85 G CA -0.106 45.027 45.100 0.054 0.000 1.043 85 G HN 0.432 nan 8.290 nan 0.000 0.528 86 G N -2.773 106.134 108.800 0.178 0.000 2.434 86 G HA2 0.560 4.520 3.960 -0.000 0.000 0.671 86 G HA3 0.560 4.520 3.960 -0.000 0.000 0.671 86 G C 0.648 175.760 174.900 0.354 0.000 1.280 86 G CA 0.486 45.738 45.100 0.253 0.000 0.975 86 G HN 2.747 nan 8.290 nan 0.000 0.510 87 G N -0.811 108.141 108.800 0.254 0.000 2.562 87 G HA2 0.163 4.123 3.960 -0.000 0.000 0.250 87 G HA3 0.163 4.123 3.960 -0.000 0.000 0.250 87 G C -0.114 174.697 174.900 -0.149 0.000 1.269 87 G CA 0.920 46.056 45.100 0.061 0.000 0.919 87 G HN 1.531 nan 8.290 nan 0.000 0.574 88 E N 1.364 121.255 120.200 -0.515 0.000 2.244 88 E HA 0.555 4.905 4.350 -0.000 0.000 0.266 88 E C -2.012 174.109 176.600 -0.798 0.000 0.914 88 E CA -1.546 54.170 56.400 -1.141 0.000 0.794 88 E CB 2.429 31.359 29.700 -1.284 0.000 1.210 88 E HN 0.491 nan 8.360 nan 0.000 0.414 89 P HA 0.130 nan 4.420 nan 0.000 0.297 89 P C -0.959 176.154 177.300 -0.313 0.000 1.303 89 P CA -0.232 62.617 63.100 -0.418 0.000 0.753 89 P CB 0.904 32.371 31.700 -0.388 0.000 1.281 90 K N -3.314 116.988 120.400 -0.163 0.000 2.367 90 K HA 0.603 4.923 4.320 -0.000 0.000 0.272 90 K C 0.432 176.988 176.600 -0.074 0.000 1.046 90 K CA -0.410 55.799 56.287 -0.129 0.000 0.895 90 K CB 0.387 32.830 32.500 -0.094 0.000 1.512 90 K HN 0.614 nan 8.250 nan 0.000 0.433 91 G N 0.954 109.725 108.800 -0.049 0.000 2.583 91 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.292 91 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.292 91 G C 0.650 175.547 174.900 -0.005 0.000 1.203 91 G CA 0.653 45.746 45.100 -0.011 0.000 0.987 91 G HN 0.784 nan 8.290 nan 0.000 0.554 92 E N 0.099 120.330 120.200 0.052 0.000 2.150 92 E HA 0.081 4.431 4.350 -0.000 0.000 0.193 92 E C 2.698 179.277 176.600 -0.036 0.000 0.985 92 E CA 0.833 57.295 56.400 0.104 0.000 0.814 92 E CB 0.059 29.928 29.700 0.281 0.000 0.752 92 E HN 0.397 nan 8.360 nan 0.000 0.466 93 L N 0.729 121.832 121.223 -0.199 0.000 2.027 93 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 93 L C 2.488 179.175 176.870 -0.306 0.000 1.074 93 L CA 0.678 55.219 54.840 -0.498 0.000 0.745 93 L CB -0.136 41.689 42.059 -0.390 0.000 0.898 93 L HN 0.205 nan 8.230 nan 0.000 0.433 94 L N -0.141 120.951 121.223 -0.219 0.000 2.079 94 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 94 L C 2.504 179.312 176.870 -0.105 0.000 1.081 94 L CA 1.750 56.479 54.840 -0.185 0.000 0.752 94 L CB -0.590 41.353 42.059 -0.194 0.000 0.896 94 L HN 0.223 nan 8.230 nan 0.000 0.433 95 E N -0.010 120.145 120.200 -0.076 0.000 2.072 95 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 95 E C 2.248 178.841 176.600 -0.013 0.000 0.985 95 E CA 1.265 57.648 56.400 -0.028 0.000 0.801 95 E CB -0.621 29.078 29.700 -0.001 0.000 0.750 95 E HN 0.612 nan 8.360 nan 0.000 0.452 96 A N 1.535 124.340 122.820 -0.025 0.000 1.883 96 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 96 A C 2.385 179.968 177.584 -0.002 0.000 1.186 96 A CA 1.384 53.429 52.037 0.014 0.000 0.624 96 A CB -0.795 18.204 19.000 -0.000 0.000 0.822 96 A HN 0.176 nan 8.150 nan 0.000 0.444 97 I N -0.534 120.031 120.570 -0.008 0.000 2.127 97 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 97 I C 2.518 178.729 176.117 0.157 0.000 1.075 97 I CA 1.867 63.252 61.300 0.141 0.000 1.334 97 I CB -0.328 37.616 38.000 -0.094 0.000 1.040 97 I HN 0.315 nan 8.210 nan 0.000 0.405 98 K N 0.086 120.523 120.400 0.062 0.000 2.103 98 K HA -0.236 4.083 4.320 -0.000 0.000 0.207 98 K C 2.305 178.922 176.600 0.028 0.000 1.048 98 K CA 1.357 57.677 56.287 0.055 0.000 0.930 98 K CB -0.222 32.291 32.500 0.020 0.000 0.716 98 K HN 0.266 nan 8.250 nan 0.000 0.444 99 R N 0.841 121.337 120.500 -0.006 0.000 2.075 99 R HA -0.098 4.242 4.340 -0.000 0.000 0.226 99 R C 0.841 177.071 176.300 -0.116 0.000 1.114 99 R CA 1.532 57.609 56.100 -0.037 0.000 0.972 99 R CB 0.165 30.454 30.300 -0.019 0.000 0.869 99 R HN 0.138 nan 8.270 nan 0.000 0.437 100 D N -1.003 119.253 120.400 -0.239 0.000 2.350 100 D HA -0.008 4.632 4.640 -0.000 0.000 0.213 100 D C 0.472 176.301 176.300 -0.785 0.000 1.031 100 D CA 0.705 54.366 54.000 -0.564 0.000 0.861 100 D CB 0.345 40.677 40.800 -0.779 0.000 0.926 100 D HN 0.283 nan 8.370 nan 0.000 0.520 101 F N -1.277 118.685 119.950 0.020 0.000 2.915 101 F HA 0.307 4.833 4.527 -0.001 0.000 0.347 101 F C 1.797 177.611 175.800 0.023 0.000 1.104 101 F CA -0.053 57.971 58.000 0.041 0.000 1.126 101 F CB 1.376 40.447 39.000 0.119 0.000 1.145 101 F HN 0.019 nan 8.300 nan 0.000 0.541 102 G N 0.988 109.868 108.800 0.133 0.000 2.956 102 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.210 102 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.210 102 G C 0.232 175.183 174.900 0.085 0.000 1.316 102 G CA 0.108 45.258 45.100 0.085 0.000 0.819 102 G HN 0.796 nan 8.290 nan 0.000 0.544 103 S N -1.317 114.454 115.700 0.119 0.000 2.636 103 S HA 0.645 5.115 4.470 -0.000 0.000 0.268 103 S C 0.335 175.020 174.600 0.141 0.000 1.159 103 S CA 0.399 58.662 58.200 0.106 0.000 0.815 103 S CB 1.124 64.365 63.200 0.069 0.000 1.130 103 S HN 1.286 nan 8.310 nan 0.000 0.471 104 F N 1.641 121.574 119.950 -0.029 0.000 2.102 104 F HA -0.049 4.477 4.527 -0.000 0.000 0.298 104 F C 1.917 177.708 175.800 -0.015 0.000 1.105 104 F CA 2.278 60.246 58.000 -0.054 0.000 1.239 104 F CB -0.436 38.463 39.000 -0.168 0.000 0.991 104 F HN 0.717 nan 8.300 nan 0.000 0.474 105 D N 0.120 120.544 120.400 0.041 0.000 2.263 105 D HA -0.170 4.470 4.640 -0.000 0.000 0.208 105 D C 1.998 178.193 176.300 -0.174 0.000 0.971 105 D CA 1.103 55.038 54.000 -0.107 0.000 0.867 105 D CB -0.161 40.626 40.800 -0.022 0.000 0.929 105 D HN 0.450 nan 8.370 nan 0.000 0.492 106 K N 0.180 120.531 120.400 -0.082 0.000 2.076 106 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 106 K C 2.057 178.578 176.600 -0.132 0.000 1.051 106 K CA 0.295 56.546 56.287 -0.060 0.000 0.949 106 K CB -0.235 32.291 32.500 0.043 0.000 0.726 106 K HN 0.079 nan 8.250 nan 0.000 0.443 107 F N 2.879 122.637 119.950 -0.319 0.000 2.126 107 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 107 F C 1.740 177.207 175.800 -0.556 0.000 1.096 107 F CA 1.590 59.233 58.000 -0.596 0.000 1.255 107 F CB -0.049 38.568 39.000 -0.637 0.000 0.997 107 F HN -0.166 nan 8.300 nan 0.000 0.479 108 K N 0.365 120.216 120.400 -0.916 0.000 2.032 108 K HA -0.206 4.113 4.320 -0.000 0.000 0.209 108 K C 2.027 178.275 176.600 -0.587 0.000 1.048 108 K CA 2.123 57.740 56.287 -1.116 0.000 0.927 108 K CB -0.397 31.339 32.500 -1.272 0.000 0.712 108 K HN 0.429 nan 8.250 nan 0.000 0.441 109 E N 0.824 120.781 120.200 -0.406 0.000 2.085 109 E HA -0.202 4.147 4.350 -0.000 0.000 0.194 109 E C 1.976 178.459 176.600 -0.195 0.000 0.994 109 E CA 1.314 57.577 56.400 -0.228 0.000 0.801 109 E CB 0.038 29.642 29.700 -0.160 0.000 0.743 109 E HN 0.234 nan 8.360 nan 0.000 0.453 110 K N 0.401 120.649 120.400 -0.253 0.000 2.002 110 K HA -0.147 4.172 4.320 -0.000 0.000 0.209 110 K C 2.125 178.591 176.600 -0.223 0.000 1.048 110 K CA 0.878 57.043 56.287 -0.203 0.000 0.930 110 K CB -0.195 32.184 32.500 -0.201 0.000 0.714 110 K HN 0.023 nan 8.250 nan 0.000 0.438 111 L N 1.223 122.212 121.223 -0.390 0.000 2.275 111 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 111 L C 1.763 178.567 176.870 -0.111 0.000 1.119 111 L CA 1.791 56.468 54.840 -0.272 0.000 0.790 111 L CB -0.437 41.365 42.059 -0.429 0.000 0.919 111 L HN 0.131 nan 8.230 nan 0.000 0.443 112 T N -0.763 113.761 114.554 -0.051 0.000 2.851 112 T HA 0.007 4.357 4.350 -0.000 0.000 0.262 112 T C 1.915 176.584 174.700 -0.053 0.000 1.043 112 T CA 0.998 63.098 62.100 -0.001 0.000 1.140 112 T CB -0.273 68.633 68.868 0.063 0.000 0.872 112 T HN 0.454 nan 8.240 nan 0.000 0.446 113 A N 1.692 124.476 122.820 -0.061 0.000 1.877 113 A HA 0.166 4.485 4.320 -0.000 0.000 0.216 113 A C 2.646 180.209 177.584 -0.036 0.000 1.186 113 A CA 1.814 53.823 52.037 -0.047 0.000 0.620 113 A CB -1.172 17.803 19.000 -0.042 0.000 0.822 113 A HN 0.483 nan 8.150 nan 0.000 0.443 114 A N -0.464 122.335 122.820 -0.034 0.000 1.908 114 A HA -0.111 4.208 4.320 -0.000 0.000 0.218 114 A C 2.450 180.024 177.584 -0.018 0.000 1.181 114 A CA 2.266 54.297 52.037 -0.009 0.000 0.627 114 A CB -0.855 18.151 19.000 0.010 0.000 0.818 114 A HN 0.472 nan 8.150 nan 0.000 0.445 115 S N -0.714 114.955 115.700 -0.052 0.000 2.371 115 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 115 S C 1.821 176.382 174.600 -0.066 0.000 1.029 115 S CA 1.281 59.436 58.200 -0.075 0.000 0.978 115 S CB -0.322 62.795 63.200 -0.137 0.000 0.833 115 S HN 0.323 nan 8.310 nan 0.000 0.466 116 V N 1.636 121.511 119.914 -0.065 0.000 2.548 116 V HA -0.045 4.075 4.120 -0.000 0.000 0.249 116 V C 2.484 178.556 176.094 -0.037 0.000 1.055 116 V CA 1.695 63.959 62.300 -0.059 0.000 1.065 116 V CB -1.189 30.599 31.823 -0.059 0.000 0.681 116 V HN 0.586 nan 8.190 nan 0.000 0.462 117 G N 0.537 109.321 108.800 -0.028 0.000 2.484 117 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.218 117 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.218 117 G C 0.867 175.759 174.900 -0.012 0.000 1.130 117 G CA 0.762 45.852 45.100 -0.016 0.000 0.784 117 G HN 0.562 nan 8.290 nan 0.000 0.543 118 V N -0.706 119.199 119.914 -0.014 0.000 2.540 118 V HA 0.303 4.423 4.120 -0.000 0.000 0.297 118 V C -0.383 175.690 176.094 -0.034 0.000 1.024 118 V CA -0.684 61.607 62.300 -0.015 0.000 1.105 118 V CB 0.495 32.311 31.823 -0.011 0.000 0.938 118 V HN 0.329 nan 8.190 nan 0.000 0.482 119 Q N 4.779 124.557 119.800 -0.036 0.000 2.322 119 Q HA 0.602 4.941 4.340 -0.000 0.000 0.256 119 Q C 0.821 176.770 176.000 -0.085 0.000 0.960 119 Q CA 0.374 56.148 55.803 -0.048 0.000 0.934 119 Q CB 1.330 30.047 28.738 -0.035 0.000 1.200 119 Q HN 1.475 nan 8.270 nan 0.000 0.435 120 G N 2.089 110.823 108.800 -0.110 0.000 2.484 120 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.225 120 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.225 120 G C -0.584 174.139 174.900 -0.296 0.000 1.250 120 G CA -0.624 44.364 45.100 -0.186 0.000 0.926 120 G HN 0.529 nan 8.290 nan 0.000 0.581 121 S N 0.701 116.101 115.700 -0.501 0.000 2.545 121 S HA 0.735 5.205 4.470 -0.000 0.000 0.275 121 S C 0.716 174.976 174.600 -0.566 0.000 1.299 121 S CA 0.784 58.417 58.200 -0.945 0.000 1.048 121 S CB 1.095 63.138 63.200 -1.929 0.000 0.938 121 S HN 2.146 nan 8.310 nan 0.000 0.496 122 G N 0.986 109.560 108.800 -0.375 0.000 2.341 122 G HA2 0.516 4.475 3.960 -0.000 0.000 0.299 122 G HA3 0.516 4.475 3.960 -0.000 0.000 0.299 122 G C -2.601 172.413 174.900 0.190 0.000 1.274 122 G CA -0.854 44.319 45.100 0.123 0.000 0.853 122 G HN 0.549 nan 8.290 nan 0.000 0.493 123 W N -0.818 120.494 121.300 0.020 0.000 3.127 123 W HA 0.652 5.312 4.660 -0.001 0.000 0.330 123 W C 0.216 176.598 176.519 -0.230 0.000 1.187 123 W CA -0.336 56.890 57.345 -0.198 0.000 1.198 123 W CB 2.385 31.634 29.460 -0.352 0.000 1.408 123 W HN 0.904 nan 8.180 nan 0.000 0.529 124 G N 1.004 109.715 108.800 -0.149 0.000 2.372 124 G HA2 0.618 4.578 3.960 -0.000 0.000 0.323 124 G HA3 0.618 4.578 3.960 -0.000 0.000 0.323 124 G C -2.038 172.733 174.900 -0.214 0.000 1.152 124 G CA -0.477 44.563 45.100 -0.100 0.000 0.906 124 G HN 0.432 nan 8.290 nan 0.000 0.460 125 W N 1.249 122.603 121.300 0.090 0.000 2.844 125 W HA 0.542 5.201 4.660 -0.001 0.000 0.340 125 W C -0.678 175.922 176.519 0.135 0.000 1.093 125 W CA -0.977 56.429 57.345 0.102 0.000 1.212 125 W CB 2.505 32.013 29.460 0.080 0.000 1.422 125 W HN 0.457 nan 8.180 nan 0.000 0.515 126 L N 3.215 124.742 121.223 0.506 0.000 2.305 126 L HA 0.942 5.282 4.340 -0.000 0.000 0.284 126 L C -0.123 177.029 176.870 0.470 0.000 1.013 126 L CA 0.066 55.196 54.840 0.483 0.000 0.819 126 L CB 0.653 43.053 42.059 0.569 0.000 1.227 126 L HN 0.482 nan 8.230 nan 0.000 0.417 127 G N 3.121 112.167 108.800 0.411 0.000 3.211 127 G HA2 0.571 4.531 3.960 -0.000 0.000 0.262 127 G HA3 0.571 4.531 3.960 -0.000 0.000 0.262 127 G C -1.880 173.276 174.900 0.426 0.000 1.352 127 G CA -0.507 44.794 45.100 0.334 0.000 1.004 127 G HN 0.441 nan 8.290 nan 0.000 0.559 128 F N 0.871 120.926 119.950 0.174 0.000 2.536 128 F HA 0.481 5.008 4.527 -0.001 0.000 0.322 128 F C -0.472 175.396 175.800 0.113 0.000 1.144 128 F CA -1.335 56.773 58.000 0.181 0.000 0.924 128 F CB 2.133 41.234 39.000 0.167 0.000 1.181 128 F HN 0.304 nan 8.300 nan 0.000 0.438 129 N N 5.851 124.302 118.700 -0.415 0.000 2.482 129 N HA 0.073 4.813 4.740 -0.000 0.000 0.242 129 N C 0.826 175.981 175.510 -0.591 0.000 1.100 129 N CA 0.189 53.028 53.050 -0.352 0.000 0.946 129 N CB 0.821 39.149 38.487 -0.265 0.000 1.227 129 N HN 0.836 nan 8.380 nan 0.000 0.508 130 K N 2.120 122.363 120.400 -0.262 0.000 2.362 130 K HA -0.084 4.235 4.320 -0.000 0.000 0.200 130 K C 1.250 177.769 176.600 -0.135 0.000 1.046 130 K CA 0.854 57.082 56.287 -0.098 0.000 0.952 130 K CB 0.301 32.856 32.500 0.090 0.000 0.753 130 K HN 0.571 nan 8.250 nan 0.000 0.466 131 E N 0.204 120.300 120.200 -0.173 0.000 2.158 131 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 131 E C 1.201 177.674 176.600 -0.212 0.000 0.982 131 E CA 0.607 56.919 56.400 -0.147 0.000 0.823 131 E CB 0.358 29.988 29.700 -0.118 0.000 0.766 131 E HN 0.188 nan 8.360 nan 0.000 0.468 132 R N -1.066 119.214 120.500 -0.366 0.000 2.437 132 R HA 0.162 4.501 4.340 -0.000 0.000 0.257 132 R C 0.697 176.669 176.300 -0.546 0.000 0.927 132 R CA 0.462 56.264 56.100 -0.498 0.000 1.078 132 R CB 1.163 31.009 30.300 -0.757 0.000 1.161 132 R HN 0.189 nan 8.270 nan 0.000 0.529 133 G N 2.768 111.280 108.800 -0.480 0.000 2.283 133 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.280 133 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.280 133 G C -0.102 174.615 174.900 -0.305 0.000 1.029 133 G CA 1.244 46.146 45.100 -0.329 0.000 0.840 133 G HN 0.727 nan 8.290 nan 0.000 0.505 134 H N -3.146 115.571 119.070 -0.589 0.000 2.966 134 H HA 0.700 5.255 4.556 -0.001 0.000 0.330 134 H C -0.288 174.851 175.328 -0.315 0.000 1.292 134 H CA -1.647 54.230 56.048 -0.286 0.000 1.127 134 H CB 1.153 30.820 29.762 -0.158 0.000 1.863 134 H HN 0.100 nan 8.280 nan 0.000 0.543 135 L N 1.167 122.513 121.223 0.206 0.000 2.395 135 L HA 0.290 4.630 4.340 -0.000 0.000 0.269 135 L C -0.044 176.917 176.870 0.150 0.000 1.133 135 L CA -0.108 54.904 54.840 0.286 0.000 0.812 135 L CB 1.201 43.475 42.059 0.359 0.000 1.125 135 L HN 0.584 nan 8.230 nan 0.000 0.452 136 Q N 2.329 122.317 119.800 0.313 0.000 2.315 136 Q HA 0.507 4.847 4.340 -0.000 0.000 0.273 136 Q C -1.423 174.792 176.000 0.359 0.000 1.053 136 Q CA -0.555 55.408 55.803 0.267 0.000 0.817 136 Q CB 2.626 31.478 28.738 0.191 0.000 1.326 136 Q HN 0.547 nan 8.270 nan 0.000 0.423 137 I N 2.724 123.507 120.570 0.356 0.000 2.315 137 I HA 0.629 4.799 4.170 -0.000 0.000 0.291 137 I C -0.288 175.959 176.117 0.216 0.000 1.006 137 I CA -0.357 61.118 61.300 0.290 0.000 1.265 137 I CB 1.404 39.536 38.000 0.220 0.000 1.387 137 I HN 0.654 nan 8.210 nan 0.000 0.475 138 A N 5.352 128.316 122.820 0.240 0.000 2.423 138 A HA 0.952 5.271 4.320 -0.000 0.000 0.304 138 A C -1.033 176.710 177.584 0.264 0.000 1.104 138 A CA -0.617 51.545 52.037 0.208 0.000 0.757 138 A CB 1.811 20.911 19.000 0.166 0.000 1.313 138 A HN 0.731 nan 8.150 nan 0.000 0.423 139 A N -0.072 122.875 122.820 0.213 0.000 2.355 139 A HA 0.636 4.956 4.320 -0.000 0.000 0.317 139 A C -0.714 177.014 177.584 0.241 0.000 1.094 139 A CA -0.376 51.797 52.037 0.225 0.000 0.764 139 A CB 0.693 19.770 19.000 0.128 0.000 1.230 139 A HN 1.110 nan 8.150 nan 0.000 0.448 140 C N 3.851 123.350 119.300 0.331 0.000 2.379 140 C HA 0.743 5.203 4.460 -0.000 0.000 0.323 140 C C -2.382 172.767 174.990 0.266 0.000 1.262 140 C CA -1.023 58.164 59.018 0.283 0.000 1.581 140 C CB 1.580 29.521 27.740 0.336 0.000 2.221 140 C HN 0.734 nan 8.230 nan 0.000 0.497 141 P HA 0.224 nan 4.420 nan 0.000 0.284 141 P C -0.073 177.370 177.300 0.238 0.000 1.253 141 P CA 0.483 63.675 63.100 0.154 0.000 0.800 141 P CB 0.771 32.525 31.700 0.089 0.000 0.961 142 N N 1.943 120.782 118.700 0.231 0.000 1.188 142 N HA -0.220 4.520 4.740 -0.000 0.000 0.128 142 N C 0.866 176.858 175.510 0.802 0.000 0.759 142 N CA 0.998 54.333 53.050 0.475 0.000 0.905 142 N CB -1.387 37.357 38.487 0.429 0.000 1.156 142 N HN 0.552 nan 8.380 nan 0.000 0.553 143 Q N 1.516 121.690 119.800 0.622 0.000 2.247 143 Q HA 0.185 4.525 4.340 -0.000 0.000 0.204 143 Q C -0.833 175.198 176.000 0.053 0.000 0.872 143 Q CA 0.158 56.094 55.803 0.222 0.000 0.951 143 Q CB -0.349 28.241 28.738 -0.246 0.000 1.099 143 Q HN 0.419 nan 8.270 nan 0.000 0.501 144 D N 3.646 124.132 120.400 0.144 0.000 2.451 144 D HA 0.003 4.643 4.640 -0.000 0.000 0.254 144 D C -2.107 174.161 176.300 -0.054 0.000 1.204 144 D CA -0.696 53.333 54.000 0.048 0.000 0.896 144 D CB 0.557 41.407 40.800 0.084 0.000 1.136 144 D HN 0.128 nan 8.370 nan 0.000 0.499 145 P HA -0.042 nan 4.420 nan 0.000 0.272 145 P C 0.760 177.849 177.300 -0.352 0.000 1.223 145 P CA -0.623 62.300 63.100 -0.295 0.000 0.784 145 P CB 1.146 32.679 31.700 -0.278 0.000 0.923 146 L N 2.712 123.541 121.223 -0.657 0.000 1.948 146 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 146 L C 2.799 179.435 176.870 -0.389 0.000 1.074 146 L CA 2.016 56.445 54.840 -0.685 0.000 0.753 146 L CB -1.487 39.824 42.059 -1.247 0.000 0.888 146 L HN 0.444 nan 8.230 nan 0.000 0.432 147 Q N -1.040 118.537 119.800 -0.373 0.000 2.181 147 Q HA -0.173 4.167 4.340 -0.000 0.000 0.205 147 Q C 1.889 177.791 176.000 -0.163 0.000 0.980 147 Q CA 1.588 57.257 55.803 -0.223 0.000 0.862 147 Q CB -0.392 28.227 28.738 -0.199 0.000 0.905 147 Q HN 0.712 nan 8.270 nan 0.000 0.429 148 G N -0.620 108.076 108.800 -0.174 0.000 2.421 148 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 148 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 148 G C 1.358 176.200 174.900 -0.095 0.000 1.143 148 G CA 1.245 46.271 45.100 -0.124 0.000 0.784 148 G HN 0.536 nan 8.290 nan 0.000 0.541 149 T N -4.370 110.121 114.554 -0.104 0.000 3.014 149 T HA 0.184 4.534 4.350 -0.000 0.000 0.250 149 T C 1.929 176.593 174.700 -0.059 0.000 1.060 149 T CA 1.311 63.371 62.100 -0.065 0.000 1.040 149 T CB 0.551 69.392 68.868 -0.046 0.000 0.971 149 T HN 0.041 nan 8.240 nan 0.000 0.497 150 T N -0.194 114.308 114.554 -0.085 0.000 2.987 150 T HA 0.507 4.857 4.350 -0.000 0.000 0.248 150 T C 1.698 176.361 174.700 -0.062 0.000 0.997 150 T CA 0.609 62.669 62.100 -0.066 0.000 1.013 150 T CB 0.225 69.046 68.868 -0.078 0.000 1.077 150 T HN 0.604 nan 8.240 nan 0.000 0.483 151 G N 1.488 110.238 108.800 -0.083 0.000 2.284 151 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.230 151 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.230 151 G C 0.121 174.984 174.900 -0.062 0.000 1.021 151 G CA -0.218 44.843 45.100 -0.065 0.000 0.619 151 G HN 0.481 nan 8.290 nan 0.000 0.510 152 L N 1.773 122.956 121.223 -0.066 0.000 2.490 152 L HA 0.332 4.672 4.340 -0.000 0.000 0.274 152 L C 1.005 177.839 176.870 -0.061 0.000 1.201 152 L CA -0.172 54.647 54.840 -0.036 0.000 0.869 152 L CB 0.596 42.644 42.059 -0.017 0.000 1.123 152 L HN 0.176 nan 8.230 nan 0.000 0.484 153 I N 5.837 126.426 120.570 0.031 0.000 2.396 153 I HA 0.145 4.315 4.170 -0.000 0.000 0.289 153 I C -1.759 174.369 176.117 0.019 0.000 1.056 153 I CA -1.758 59.554 61.300 0.020 0.000 1.365 153 I CB 0.890 38.956 38.000 0.111 0.000 1.407 153 I HN 0.367 nan 8.210 nan 0.000 0.509 154 P HA 0.074 nan 4.420 nan 0.000 0.271 154 P C 0.018 177.396 177.300 0.130 0.000 1.226 154 P CA 0.159 63.193 63.100 -0.111 0.000 0.765 154 P CB 1.292 32.733 31.700 -0.432 0.000 0.835 155 L N 2.399 123.791 121.223 0.282 0.000 2.526 155 L HA 0.310 4.650 4.340 -0.000 0.000 0.210 155 L C 0.672 177.734 176.870 0.320 0.000 1.048 155 L CA 0.318 55.338 54.840 0.300 0.000 0.852 155 L CB 0.110 42.376 42.059 0.345 0.000 1.128 155 L HN 0.277 nan 8.230 nan 0.000 0.482 156 L N 0.272 121.739 121.223 0.406 0.000 2.505 156 L HA 0.777 5.117 4.340 -0.000 0.000 0.266 156 L C -0.764 176.265 176.870 0.264 0.000 0.954 156 L CA -0.188 54.820 54.840 0.280 0.000 0.852 156 L CB 1.819 44.000 42.059 0.202 0.000 1.282 156 L HN -0.050 nan 8.230 nan 0.000 0.403 157 G N 4.745 113.538 108.800 -0.011 0.000 2.482 157 G HA2 0.731 4.691 3.960 -0.000 0.000 0.317 157 G HA3 0.731 4.691 3.960 -0.000 0.000 0.317 157 G C -1.388 173.317 174.900 -0.325 0.000 1.241 157 G CA -0.507 44.183 45.100 -0.684 0.000 0.967 157 G HN 0.576 nan 8.290 nan 0.000 0.482 158 I N 1.706 121.993 120.570 -0.473 0.000 2.493 158 I HA 0.144 4.314 4.170 -0.000 0.000 0.279 158 I C -0.975 174.717 176.117 -0.707 0.000 1.045 158 I CA -0.763 60.267 61.300 -0.451 0.000 1.106 158 I CB 1.952 39.710 38.000 -0.403 0.000 1.216 158 I HN 0.330 nan 8.210 nan 0.000 0.459 159 D N 6.011 125.575 120.400 -1.393 0.000 2.412 159 D HA 0.065 4.704 4.640 -0.000 0.000 0.257 159 D C 0.727 176.630 176.300 -0.663 0.000 1.217 159 D CA 0.233 53.133 54.000 -1.833 0.000 0.897 159 D CB 1.269 40.905 40.800 -1.939 0.000 1.132 159 D HN 0.362 nan 8.370 nan 0.000 0.493 160 V N 1.716 121.341 119.914 -0.482 0.000 3.121 160 V HA 0.343 4.463 4.120 -0.000 0.000 0.344 160 V C 0.286 176.358 176.094 -0.037 0.000 1.390 160 V CA -1.070 61.179 62.300 -0.085 0.000 1.177 160 V CB -1.081 30.715 31.823 -0.046 0.000 1.163 160 V HN 0.260 nan 8.190 nan 0.000 0.484 161 W N 1.394 122.388 121.300 -0.510 0.000 2.150 161 W HA 0.360 5.019 4.660 -0.000 0.000 0.341 161 W C 1.578 177.686 176.519 -0.684 0.000 1.276 161 W CA -0.010 56.982 57.345 -0.588 0.000 1.238 161 W CB 0.517 29.377 29.460 -1.000 0.000 1.128 161 W HN 0.210 nan 8.180 nan 0.000 0.581 162 E N 0.091 120.035 120.200 -0.426 0.000 2.204 162 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 162 E C 1.898 178.137 176.600 -0.601 0.000 0.990 162 E CA 1.457 57.442 56.400 -0.692 0.000 0.821 162 E CB -0.205 29.236 29.700 -0.431 0.000 0.750 162 E HN 0.622 nan 8.360 nan 0.000 0.477 163 H N -1.137 117.780 119.070 -0.256 0.000 2.521 163 H HA 0.157 4.712 4.556 -0.001 0.000 0.286 163 H C 1.650 176.741 175.328 -0.395 0.000 1.034 163 H CA 0.657 56.556 56.048 -0.248 0.000 1.278 163 H CB 0.069 29.748 29.762 -0.138 0.000 1.386 163 H HN 0.098 nan 8.280 nan 0.000 0.567 164 A N 0.353 122.997 122.820 -0.294 0.000 2.238 164 A HA 0.056 4.376 4.320 -0.000 0.000 0.208 164 A C 1.179 178.573 177.584 -0.316 0.000 1.177 164 A CA 0.591 52.453 52.037 -0.291 0.000 0.804 164 A CB -0.542 18.302 19.000 -0.261 0.000 0.823 164 A HN 0.804 nan 8.150 nan 0.000 0.482 165 Y N -8.050 112.076 120.300 -0.291 0.000 2.498 165 Y HA 0.167 4.717 4.550 -0.000 0.000 0.298 165 Y C 1.524 177.447 175.900 0.038 0.000 0.994 165 Y CA -0.152 57.836 58.100 -0.187 0.000 0.958 165 Y CB -0.245 37.869 38.460 -0.577 0.000 1.402 165 Y HN -0.051 nan 8.280 nan 0.000 0.581 166 Y N 2.326 122.354 120.300 -0.453 0.000 2.173 166 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 166 Y C 2.083 177.966 175.900 -0.028 0.000 1.192 166 Y CA 2.523 60.524 58.100 -0.165 0.000 1.176 166 Y CB -0.153 38.131 38.460 -0.293 0.000 0.969 166 Y HN 0.309 nan 8.280 nan 0.000 0.519 167 L N -0.482 120.795 121.223 0.090 0.000 2.265 167 L HA -0.229 4.110 4.340 -0.000 0.000 0.215 167 L C 2.336 179.198 176.870 -0.013 0.000 1.117 167 L CA 1.697 56.567 54.840 0.050 0.000 0.782 167 L CB -0.292 41.786 42.059 0.033 0.000 0.914 167 L HN 0.390 nan 8.230 nan 0.000 0.441 168 Q N -1.239 118.551 119.800 -0.017 0.000 2.525 168 Q HA -0.053 4.287 4.340 -0.000 0.000 0.203 168 Q C 1.609 177.454 176.000 -0.259 0.000 0.947 168 Q CA 0.295 55.998 55.803 -0.167 0.000 0.881 168 Q CB 0.070 28.675 28.738 -0.222 0.000 1.049 168 Q HN 0.364 nan 8.270 nan 0.000 0.600 169 Y N 1.359 121.690 120.300 0.052 0.000 2.490 169 Y HA 0.197 4.747 4.550 -0.001 0.000 0.281 169 Y C 0.508 176.355 175.900 -0.087 0.000 1.174 169 Y CA 0.133 58.248 58.100 0.026 0.000 1.295 169 Y CB 0.186 38.697 38.460 0.085 0.000 1.062 169 Y HN 0.127 nan 8.280 nan 0.000 0.522 170 K N -0.081 120.217 120.400 -0.171 0.000 1.939 170 K HA -0.352 3.968 4.320 -0.000 0.000 0.165 170 K C 1.117 177.317 176.600 -0.666 0.000 1.508 170 K CA 1.445 57.289 56.287 -0.739 0.000 0.525 170 K CB -1.266 30.973 32.500 -0.436 0.000 0.615 170 K HN 0.442 nan 8.250 nan 0.000 0.888 171 N N 1.379 119.826 118.700 -0.422 0.000 2.453 171 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 171 N C 0.460 176.024 175.510 0.089 0.000 1.041 171 N CA 1.306 54.370 53.050 0.023 0.000 0.900 171 N CB -0.158 38.378 38.487 0.082 0.000 0.961 171 N HN 0.210 nan 8.380 nan 0.000 0.443 172 V N 2.454 122.388 119.914 0.032 0.000 2.287 172 V HA 0.119 4.239 4.120 -0.000 0.000 0.246 172 V C 1.831 177.856 176.094 -0.115 0.000 1.165 172 V CA -0.267 62.034 62.300 0.001 0.000 1.088 172 V CB -0.054 31.785 31.823 0.028 0.000 1.242 172 V HN 0.267 nan 8.190 nan 0.000 0.497 173 R N 5.254 125.627 120.500 -0.212 0.000 2.092 173 R HA -0.083 4.256 4.340 -0.000 0.000 0.231 173 R C -0.594 175.503 176.300 -0.339 0.000 1.119 173 R CA 1.415 57.208 56.100 -0.512 0.000 0.970 173 R CB -0.708 29.369 30.300 -0.371 0.000 0.864 173 R HN 0.503 nan 8.270 nan 0.000 0.440 174 P HA -0.151 nan 4.420 nan 0.000 0.217 174 P C 0.322 177.523 177.300 -0.166 0.000 1.148 174 P CA 1.388 64.403 63.100 -0.142 0.000 0.828 174 P CB -0.025 31.628 31.700 -0.077 0.000 0.783 175 D N -2.035 118.258 120.400 -0.178 0.000 2.117 175 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 175 D C 1.869 177.829 176.300 -0.567 0.000 0.982 175 D CA 1.083 54.965 54.000 -0.197 0.000 0.828 175 D CB -0.926 39.897 40.800 0.039 0.000 0.967 175 D HN 0.265 nan 8.370 nan 0.000 0.464 176 Y N 1.031 120.721 120.300 -1.016 0.000 2.165 176 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 176 Y C 2.168 177.718 175.900 -0.584 0.000 1.155 176 Y CA 1.179 58.595 58.100 -1.140 0.000 1.164 176 Y CB -0.208 37.736 38.460 -0.861 0.000 0.978 176 Y HN -0.100 nan 8.280 nan 0.000 0.513 177 L N 0.530 121.403 121.223 -0.584 0.000 2.056 177 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 177 L C 2.464 179.159 176.870 -0.292 0.000 1.078 177 L CA 1.626 56.133 54.840 -0.555 0.000 0.749 177 L CB -0.412 41.459 42.059 -0.312 0.000 0.901 177 L HN 0.121 nan 8.230 nan 0.000 0.433 178 K N -0.447 119.896 120.400 -0.095 0.000 2.057 178 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 178 K C 2.177 178.832 176.600 0.092 0.000 1.049 178 K CA 1.383 57.741 56.287 0.118 0.000 0.931 178 K CB -0.305 32.224 32.500 0.049 0.000 0.714 178 K HN 0.318 nan 8.250 nan 0.000 0.440 179 A N 1.684 124.458 122.820 -0.078 0.000 1.873 179 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 179 A C 2.112 179.599 177.584 -0.161 0.000 1.186 179 A CA 1.070 53.088 52.037 -0.031 0.000 0.616 179 A CB -0.591 18.474 19.000 0.107 0.000 0.823 179 A HN 0.303 nan 8.150 nan 0.000 0.442 180 I N -1.479 118.869 120.570 -0.370 0.000 2.399 180 I HA -0.299 3.870 4.170 -0.000 0.000 0.254 180 I C 2.024 177.924 176.117 -0.360 0.000 1.146 180 I CA 1.270 62.305 61.300 -0.441 0.000 1.412 180 I CB -0.125 37.414 38.000 -0.769 0.000 1.076 180 I HN 0.627 nan 8.210 nan 0.000 0.432 181 W N 0.828 122.027 121.300 -0.168 0.000 2.421 181 W HA -0.174 4.486 4.660 -0.000 0.000 0.270 181 W C 2.308 178.806 176.519 -0.036 0.000 1.233 181 W CA 0.461 57.781 57.345 -0.041 0.000 1.226 181 W CB -0.572 28.906 29.460 0.030 0.000 1.121 181 W HN 0.182 nan 8.180 nan 0.000 0.579 182 N N 0.177 118.867 118.700 -0.017 0.000 2.270 182 N HA -0.104 4.636 4.740 -0.000 0.000 0.181 182 N C 1.518 176.943 175.510 -0.142 0.000 1.016 182 N CA 1.907 54.846 53.050 -0.186 0.000 0.870 182 N CB -0.463 37.578 38.487 -0.742 0.000 0.979 182 N HN 0.209 nan 8.380 nan 0.000 0.431 183 V N -1.211 118.613 119.914 -0.150 0.000 3.376 183 V HA 0.359 4.479 4.120 -0.000 0.000 0.313 183 V C 0.744 176.763 176.094 -0.125 0.000 1.393 183 V CA -0.322 61.925 62.300 -0.088 0.000 1.125 183 V CB -0.592 31.199 31.823 -0.053 0.000 1.037 183 V HN -0.026 nan 8.190 nan 0.000 0.440 184 I N 2.753 123.236 120.570 -0.145 0.000 2.533 184 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 184 I C 0.692 176.618 176.117 -0.319 0.000 1.109 184 I CA 0.233 61.345 61.300 -0.313 0.000 1.412 184 I CB 0.333 38.036 38.000 -0.494 0.000 1.396 184 I HN 0.162 nan 8.210 nan 0.000 0.543 185 N N 6.858 125.404 118.700 -0.255 0.000 2.895 185 N HA 0.017 4.756 4.740 -0.000 0.000 0.277 185 N C 0.402 175.858 175.510 -0.088 0.000 1.185 185 N CA -0.034 52.955 53.050 -0.102 0.000 1.106 185 N CB 0.003 38.479 38.487 -0.018 0.000 1.422 185 N HN 0.487 nan 8.380 nan 0.000 0.521 186 W N 0.740 122.101 121.300 0.102 0.000 2.747 186 W HA -0.037 4.623 4.660 -0.000 0.000 0.244 186 W C 1.888 178.451 176.519 0.075 0.000 1.270 186 W CA -0.096 57.310 57.345 0.101 0.000 1.333 186 W CB 0.316 29.829 29.460 0.089 0.000 1.139 186 W HN 0.572 nan 8.180 nan 0.000 0.662 187 E N 0.347 120.687 120.200 0.232 0.000 2.190 187 E HA -0.171 4.178 4.350 -0.000 0.000 0.191 187 E C 2.093 178.781 176.600 0.146 0.000 0.978 187 E CA 0.709 57.210 56.400 0.170 0.000 0.839 187 E CB -0.351 29.423 29.700 0.124 0.000 0.787 187 E HN 0.187 nan 8.360 nan 0.000 0.473 188 N N 0.757 119.532 118.700 0.125 0.000 2.171 188 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 188 N C 2.142 177.734 175.510 0.136 0.000 1.021 188 N CA 1.790 54.906 53.050 0.111 0.000 0.854 188 N CB 0.168 38.708 38.487 0.089 0.000 0.994 188 N HN 0.210 nan 8.380 nan 0.000 0.426 189 V N -0.701 119.309 119.914 0.161 0.000 2.358 189 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 189 V C 2.256 178.501 176.094 0.253 0.000 1.047 189 V CA 2.082 64.511 62.300 0.215 0.000 1.035 189 V CB -1.508 30.477 31.823 0.270 0.000 0.658 189 V HN 0.159 nan 8.190 nan 0.000 0.452 190 T N 0.351 115.058 114.554 0.255 0.000 2.759 190 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 190 T C 1.806 176.642 174.700 0.227 0.000 1.042 190 T CA 2.198 64.442 62.100 0.240 0.000 1.140 190 T CB -0.372 68.607 68.868 0.186 0.000 0.864 190 T HN 0.716 nan 8.240 nan 0.000 0.455 191 E N 0.722 121.019 120.200 0.161 0.000 2.047 191 E HA -0.061 4.288 4.350 -0.000 0.000 0.191 191 E C 2.623 179.275 176.600 0.086 0.000 0.987 191 E CA 0.745 57.209 56.400 0.106 0.000 0.799 191 E CB -0.089 29.664 29.700 0.088 0.000 0.752 191 E HN 0.404 nan 8.360 nan 0.000 0.449 192 R N -0.085 120.482 120.500 0.112 0.000 2.096 192 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 192 R C 2.333 178.671 176.300 0.063 0.000 1.127 192 R CA 1.411 57.563 56.100 0.087 0.000 0.968 192 R CB -0.399 29.974 30.300 0.122 0.000 0.861 192 R HN 0.310 nan 8.270 nan 0.000 0.440 193 Y N 0.935 121.221 120.300 -0.023 0.000 2.114 193 Y HA -0.203 4.346 4.550 -0.001 0.000 0.284 193 Y C 2.197 177.976 175.900 -0.202 0.000 1.143 193 Y CA 1.390 59.414 58.100 -0.127 0.000 1.135 193 Y CB 0.011 38.448 38.460 -0.039 0.000 0.980 193 Y HN -0.114 nan 8.280 nan 0.000 0.499 194 M N 0.350 119.839 119.600 -0.185 0.000 2.358 194 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 194 M C 2.253 178.407 176.300 -0.244 0.000 1.064 194 M CA 1.371 56.509 55.300 -0.270 0.000 1.093 194 M CB -1.620 30.948 32.600 -0.054 0.000 1.401 194 M HN 0.544 nan 8.290 nan 0.000 0.440 195 A N -1.250 121.466 122.820 -0.173 0.000 2.119 195 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 195 A C 2.366 179.848 177.584 -0.170 0.000 1.152 195 A CA 0.919 52.881 52.037 -0.126 0.000 0.708 195 A CB -0.782 18.182 19.000 -0.060 0.000 0.805 195 A HN 0.551 nan 8.150 nan 0.000 0.460 196 C N -0.546 118.569 119.300 -0.309 0.000 2.492 196 C HA 0.064 4.524 4.460 -0.000 0.000 0.279 196 C C 2.070 176.886 174.990 -0.290 0.000 1.335 196 C CA 0.733 59.551 59.018 -0.334 0.000 1.734 196 C CB -0.797 26.506 27.740 -0.728 0.000 2.027 196 C HN 0.545 nan 8.230 nan 0.000 0.496 197 K N 1.134 121.287 120.400 -0.413 0.000 2.504 197 K HA 0.039 4.359 4.320 -0.000 0.000 0.199 197 K C 0.795 177.310 176.600 -0.142 0.000 1.028 197 K CA -0.028 56.111 56.287 -0.246 0.000 1.164 197 K CB 0.102 32.409 32.500 -0.322 0.000 0.877 197 K HN 0.505 nan 8.250 nan 0.000 0.508 198 K N 0.000 120.324 120.400 -0.126 0.000 2.780 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 198 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 198 K CB 0.000 32.461 32.500 -0.066 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543