REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ja8_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV AEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.507 176.600 -0.155 0.000 0.988 1 K CA 0.000 56.218 56.287 -0.114 0.000 0.838 1 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 2 H N 1.368 120.465 119.070 0.044 0.000 2.707 2 H HA 0.201 4.757 4.556 0.000 0.000 0.359 2 H C 0.162 175.492 175.328 0.002 0.000 1.113 2 H CA 0.522 56.608 56.048 0.064 0.000 1.422 2 H CB 1.568 31.366 29.762 0.060 0.000 1.443 2 H HN 0.690 nan 8.280 nan 0.000 0.591 3 S N 2.238 118.025 115.700 0.145 0.000 2.599 3 S HA 0.330 4.800 4.470 0.000 0.000 0.294 3 S C -0.609 174.016 174.600 0.041 0.000 1.094 3 S CA -1.121 57.111 58.200 0.053 0.000 0.931 3 S CB 2.073 65.308 63.200 0.058 0.000 1.093 3 S HN 0.371 nan 8.310 nan 0.000 0.488 4 L N 3.520 124.712 121.223 -0.051 0.000 2.369 4 L HA 0.458 4.798 4.340 0.000 0.000 0.279 4 L C -2.156 174.737 176.870 0.037 0.000 1.108 4 L CA -1.432 53.336 54.840 -0.120 0.000 0.852 4 L CB -0.078 41.843 42.059 -0.230 0.000 1.169 4 L HN 0.574 nan 8.230 nan 0.000 0.452 5 P HA 0.144 nan 4.420 nan 0.000 0.275 5 P C -0.953 176.478 177.300 0.218 0.000 1.227 5 P CA -0.428 62.803 63.100 0.218 0.000 0.781 5 P CB 0.741 32.635 31.700 0.324 0.000 0.906 6 D N 1.511 121.958 120.400 0.078 0.000 2.423 6 D HA 0.111 4.751 4.640 0.000 0.000 0.238 6 D C 0.667 176.815 176.300 -0.255 0.000 1.142 6 D CA 0.122 54.089 54.000 -0.055 0.000 0.884 6 D CB 0.513 41.260 40.800 -0.090 0.000 1.199 6 D HN 0.273 nan 8.370 nan 0.000 0.438 7 L N 3.325 124.162 121.223 -0.642 0.000 2.439 7 L HA 0.107 4.447 4.340 0.000 0.000 0.269 7 L C -0.969 175.498 176.870 -0.672 0.000 1.179 7 L CA -1.191 53.132 54.840 -0.862 0.000 0.828 7 L CB 0.701 42.074 42.059 -1.143 0.000 1.106 7 L HN 0.318 nan 8.230 nan 0.000 0.467 8 P HA 0.007 nan 4.420 nan 0.000 0.249 8 P C -1.018 176.026 177.300 -0.427 0.000 1.229 8 P CA 0.732 63.536 63.100 -0.492 0.000 0.788 8 P CB 0.098 31.625 31.700 -0.289 0.000 1.072 9 Y N -3.037 117.172 120.300 -0.152 0.000 2.840 9 Y HA 0.572 5.122 4.550 0.000 0.000 0.324 9 Y C -0.617 175.159 175.900 -0.207 0.000 1.378 9 Y CA -1.837 56.184 58.100 -0.132 0.000 1.077 9 Y CB -0.174 38.242 38.460 -0.073 0.000 1.361 9 Y HN -0.358 nan 8.280 nan 0.000 0.459 10 D N -0.271 120.205 120.400 0.126 0.000 2.382 10 D HA 0.082 4.722 4.640 0.000 0.000 0.245 10 D C 0.297 176.657 176.300 0.100 0.000 1.120 10 D CA 0.083 54.086 54.000 0.005 0.000 0.890 10 D CB 0.511 41.332 40.800 0.036 0.000 1.201 10 D HN 0.515 nan 8.370 nan 0.000 0.433 11 Y N 1.619 121.949 120.300 0.049 0.000 2.298 11 Y HA -0.016 4.534 4.550 0.000 0.000 0.287 11 Y C 2.320 178.261 175.900 0.069 0.000 1.164 11 Y CA 1.490 59.620 58.100 0.050 0.000 1.229 11 Y CB -0.256 38.217 38.460 0.023 0.000 0.977 11 Y HN 0.560 nan 8.280 nan 0.000 0.538 12 G N -1.824 107.096 108.800 0.200 0.000 3.337 12 G HA2 0.276 4.236 3.960 0.000 0.000 0.246 12 G HA3 0.276 4.236 3.960 0.000 0.000 0.246 12 G C 1.616 176.558 174.900 0.070 0.000 1.131 12 G CA 0.399 45.571 45.100 0.120 0.000 0.773 12 G HN 0.373 nan 8.290 nan 0.000 0.544 13 A N 0.512 123.370 122.820 0.063 0.000 2.067 13 A HA 0.154 4.474 4.320 0.000 0.000 0.219 13 A C 1.925 179.465 177.584 -0.074 0.000 1.158 13 A CA 0.611 52.640 52.037 -0.013 0.000 0.661 13 A CB -0.161 18.822 19.000 -0.028 0.000 0.801 13 A HN 0.375 nan 8.150 nan 0.000 0.452 14 L N -0.399 120.787 121.223 -0.063 0.000 2.629 14 L HA 0.176 4.516 4.340 0.000 0.000 0.230 14 L C 0.415 177.325 176.870 0.068 0.000 1.151 14 L CA -0.330 54.497 54.840 -0.022 0.000 0.924 14 L CB -0.330 41.708 42.059 -0.036 0.000 1.137 14 L HN 0.286 nan 8.230 nan 0.000 0.457 15 E N 1.903 122.116 120.200 0.021 0.000 2.398 15 E HA 0.034 4.384 4.350 0.000 0.000 0.263 15 E C -1.365 175.143 176.600 -0.153 0.000 1.046 15 E CA -1.034 55.344 56.400 -0.038 0.000 0.908 15 E CB 0.824 30.511 29.700 -0.022 0.000 0.963 15 E HN -0.047 nan 8.360 nan 0.000 0.431 16 P HA 0.003 nan 4.420 nan 0.000 0.261 16 P C 0.159 177.325 177.300 -0.224 0.000 1.268 16 P CA 0.466 63.411 63.100 -0.258 0.000 0.833 16 P CB 0.413 31.974 31.700 -0.232 0.000 1.231 17 H N 1.039 120.177 119.070 0.113 0.000 2.290 17 H HA 0.044 4.600 4.556 0.000 0.000 0.298 17 H C 1.049 176.547 175.328 0.284 0.000 1.087 17 H CA 1.012 57.169 56.048 0.182 0.000 1.291 17 H CB -0.178 29.643 29.762 0.099 0.000 1.369 17 H HN 0.222 nan 8.280 nan 0.000 0.492 18 I N 2.865 123.615 120.570 0.300 0.000 2.439 18 I HA 0.050 4.220 4.170 0.000 0.000 0.283 18 I C -0.152 176.075 176.117 0.184 0.000 1.023 18 I CA -0.946 60.544 61.300 0.317 0.000 1.100 18 I CB 1.562 39.768 38.000 0.343 0.000 1.238 18 I HN 0.153 nan 8.210 nan 0.000 0.445 19 N N 5.266 124.042 118.700 0.126 0.000 2.371 19 N HA 0.167 4.907 4.740 0.000 0.000 0.243 19 N C 0.970 176.535 175.510 0.092 0.000 1.287 19 N CA 0.086 53.176 53.050 0.066 0.000 0.911 19 N CB 0.840 39.330 38.487 0.006 0.000 1.142 19 N HN 0.626 nan 8.380 nan 0.000 0.451 20 A N 0.100 122.962 122.820 0.071 0.000 1.908 20 A HA -0.261 4.060 4.320 0.000 0.000 0.218 20 A C 2.101 179.707 177.584 0.037 0.000 1.181 20 A CA 1.855 53.943 52.037 0.083 0.000 0.627 20 A CB -1.209 17.837 19.000 0.076 0.000 0.818 20 A HN 0.885 nan 8.150 nan 0.000 0.445 21 Q N -0.332 119.477 119.800 0.016 0.000 2.077 21 Q HA -0.205 4.136 4.340 0.000 0.000 0.206 21 Q C 2.005 178.011 176.000 0.010 0.000 0.989 21 Q CA 2.069 57.866 55.803 -0.011 0.000 0.853 21 Q CB -0.299 28.436 28.738 -0.005 0.000 0.907 21 Q HN 0.735 nan 8.270 nan 0.000 0.418 22 I N 0.090 120.698 120.570 0.063 0.000 2.099 22 I HA -0.346 3.824 4.170 0.000 0.000 0.239 22 I C 2.462 178.698 176.117 0.199 0.000 1.066 22 I CA 1.018 62.391 61.300 0.122 0.000 1.324 22 I CB -0.379 37.714 38.000 0.155 0.000 1.037 22 I HN 0.369 nan 8.210 nan 0.000 0.401 23 M N 0.117 119.849 119.600 0.220 0.000 2.088 23 M HA -0.316 4.164 4.480 0.000 0.000 0.256 23 M C 2.365 178.702 176.300 0.061 0.000 1.071 23 M CA 1.929 57.389 55.300 0.266 0.000 1.097 23 M CB -1.468 31.309 32.600 0.295 0.000 1.315 23 M HN 0.361 nan 8.290 nan 0.000 0.406 24 Q N 0.186 119.802 119.800 -0.306 0.000 2.096 24 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 24 Q C 2.127 177.947 176.000 -0.300 0.000 0.982 24 Q CA 1.431 56.700 55.803 -0.891 0.000 0.850 24 Q CB -0.067 28.139 28.738 -0.885 0.000 0.901 24 Q HN 0.514 nan 8.270 nan 0.000 0.422 25 L N -0.689 120.490 121.223 -0.073 0.000 2.027 25 L HA -0.195 4.145 4.340 0.000 0.000 0.206 25 L C 2.553 179.569 176.870 0.244 0.000 1.074 25 L CA 1.629 56.494 54.840 0.043 0.000 0.745 25 L CB -0.638 41.469 42.059 0.079 0.000 0.898 25 L HN 0.450 nan 8.230 nan 0.000 0.433 26 H N -1.564 117.660 119.070 0.257 0.000 2.319 26 H HA -0.277 4.279 4.556 0.000 0.000 0.297 26 H C 2.385 178.024 175.328 0.518 0.000 1.097 26 H CA 1.909 58.221 56.048 0.440 0.000 1.285 26 H CB 0.278 30.425 29.762 0.641 0.000 1.368 26 H HN 0.344 nan 8.280 nan 0.000 0.495 27 H N -0.226 119.038 119.070 0.324 0.000 2.276 27 H HA -0.063 4.493 4.556 0.000 0.000 0.307 27 H C 2.537 177.955 175.328 0.151 0.000 1.061 27 H CA 2.115 58.266 56.048 0.172 0.000 1.336 27 H CB -0.341 29.357 29.762 -0.107 0.000 1.396 27 H HN 0.281 nan 8.280 nan 0.000 0.503 28 S N -0.351 115.332 115.700 -0.028 0.000 2.453 28 S HA -0.028 4.442 4.470 0.000 0.000 0.231 28 S C 1.603 176.126 174.600 -0.127 0.000 1.005 28 S CA 0.670 58.797 58.200 -0.123 0.000 0.949 28 S CB 0.115 63.300 63.200 -0.025 0.000 0.774 28 S HN 0.256 nan 8.310 nan 0.000 0.510 29 K N 0.521 120.861 120.400 -0.100 0.000 2.324 29 K HA 0.272 4.592 4.320 0.000 0.000 0.222 29 K C 2.113 178.555 176.600 -0.263 0.000 1.107 29 K CA 0.677 56.844 56.287 -0.199 0.000 0.873 29 K CB -1.125 31.211 32.500 -0.273 0.000 1.270 29 K HN 0.362 nan 8.250 nan 0.000 0.456 30 H N 0.676 119.645 119.070 -0.167 0.000 2.267 30 H HA -0.156 4.400 4.556 0.000 0.000 0.297 30 H C 2.266 177.299 175.328 -0.493 0.000 1.080 30 H CA 1.995 57.825 56.048 -0.364 0.000 1.278 30 H CB -0.252 29.325 29.762 -0.309 0.000 1.365 30 H HN 0.286 nan 8.280 nan 0.000 0.489 31 H N 0.931 119.967 119.070 -0.057 0.000 2.353 31 H HA 0.007 4.563 4.556 0.000 0.000 0.300 31 H C 2.181 177.507 175.328 -0.004 0.000 1.090 31 H CA 1.439 57.556 56.048 0.115 0.000 1.327 31 H CB -0.359 29.668 29.762 0.441 0.000 1.383 31 H HN 0.346 nan 8.280 nan 0.000 0.508 32 A N 0.726 123.512 122.820 -0.057 0.000 1.972 32 A HA -0.058 4.262 4.320 0.000 0.000 0.219 32 A C 2.696 180.213 177.584 -0.111 0.000 1.169 32 A CA 1.813 53.758 52.037 -0.153 0.000 0.635 32 A CB -1.069 17.822 19.000 -0.183 0.000 0.810 32 A HN 0.556 nan 8.150 nan 0.000 0.446 33 A N -1.216 121.499 122.820 -0.174 0.000 1.930 33 A HA -0.052 4.268 4.320 0.000 0.000 0.217 33 A C 2.061 179.605 177.584 -0.067 0.000 1.175 33 A CA 1.348 53.285 52.037 -0.167 0.000 0.627 33 A CB -0.808 18.033 19.000 -0.265 0.000 0.815 33 A HN 0.647 nan 8.150 nan 0.000 0.443 34 Y N -0.238 120.092 120.300 0.051 0.000 2.128 34 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 34 Y C 2.600 178.500 175.900 -0.000 0.000 1.154 34 Y CA 1.106 59.230 58.100 0.040 0.000 1.149 34 Y CB -0.444 38.051 38.460 0.058 0.000 0.976 34 Y HN 0.118 nan 8.280 nan 0.000 0.505 35 V N 0.602 120.580 119.914 0.107 0.000 2.295 35 V HA -0.321 3.799 4.120 0.000 0.000 0.246 35 V C 1.883 177.966 176.094 -0.019 0.000 1.049 35 V CA 2.015 64.254 62.300 -0.102 0.000 1.024 35 V CB -0.636 31.039 31.823 -0.246 0.000 0.648 35 V HN 0.481 nan 8.190 nan 0.000 0.447 36 N N 0.841 119.536 118.700 -0.007 0.000 2.058 36 N HA -0.165 4.575 4.740 0.000 0.000 0.191 36 N C 1.704 177.241 175.510 0.045 0.000 1.037 36 N CA 1.958 55.014 53.050 0.009 0.000 0.848 36 N CB -0.731 37.750 38.487 -0.010 0.000 1.021 36 N HN 0.623 nan 8.380 nan 0.000 0.422 37 N N 0.549 119.291 118.700 0.069 0.000 2.166 37 N HA -0.128 4.612 4.740 0.000 0.000 0.186 37 N C 1.722 177.300 175.510 0.114 0.000 1.019 37 N CA 0.430 53.542 53.050 0.104 0.000 0.856 37 N CB -0.098 38.483 38.487 0.157 0.000 0.993 37 N HN 0.061 nan 8.380 nan 0.000 0.426 38 L N 1.837 123.123 121.223 0.104 0.000 1.989 38 L HA -0.146 4.194 4.340 0.000 0.000 0.211 38 L C 1.577 178.513 176.870 0.110 0.000 1.071 38 L CA 1.758 56.646 54.840 0.080 0.000 0.749 38 L CB -0.825 41.228 42.059 -0.010 0.000 0.890 38 L HN 0.157 nan 8.230 nan 0.000 0.431 39 N N -0.414 118.358 118.700 0.119 0.000 2.149 39 N HA -0.173 4.567 4.740 0.000 0.000 0.188 39 N C 1.871 177.450 175.510 0.114 0.000 1.019 39 N CA 1.786 54.925 53.050 0.147 0.000 0.857 39 N CB -0.473 38.079 38.487 0.109 0.000 0.997 39 N HN 0.333 nan 8.380 nan 0.000 0.426 40 V N 1.070 121.039 119.914 0.091 0.000 2.307 40 V HA -0.182 3.938 4.120 0.000 0.000 0.245 40 V C 2.268 178.417 176.094 0.092 0.000 1.045 40 V CA 1.802 64.148 62.300 0.077 0.000 1.024 40 V CB -0.999 30.861 31.823 0.061 0.000 0.651 40 V HN 0.323 nan 8.190 nan 0.000 0.449 41 T N -0.539 114.084 114.554 0.115 0.000 2.746 41 T HA -0.219 4.131 4.350 0.000 0.000 0.267 41 T C 1.838 176.669 174.700 0.219 0.000 1.039 41 T CA 1.662 63.848 62.100 0.143 0.000 1.142 41 T CB -0.262 68.712 68.868 0.177 0.000 0.866 41 T HN 0.543 nan 8.240 nan 0.000 0.444 42 E N 0.413 120.745 120.200 0.220 0.000 2.110 42 E HA -0.152 4.198 4.350 0.000 0.000 0.193 42 E C 2.400 179.123 176.600 0.205 0.000 0.988 42 E CA 0.702 57.247 56.400 0.242 0.000 0.804 42 E CB -0.043 29.783 29.700 0.209 0.000 0.745 42 E HN 0.386 nan 8.360 nan 0.000 0.458 43 E N 1.275 121.561 120.200 0.144 0.000 2.150 43 E HA -0.175 4.175 4.350 0.000 0.000 0.193 43 E C 1.626 178.280 176.600 0.090 0.000 0.985 43 E CA 0.995 57.457 56.400 0.103 0.000 0.814 43 E CB 0.144 29.888 29.700 0.073 0.000 0.752 43 E HN 0.157 nan 8.360 nan 0.000 0.466 44 K N -0.743 119.703 120.400 0.076 0.000 2.217 44 K HA -0.128 4.192 4.320 0.000 0.000 0.202 44 K C 2.097 178.700 176.600 0.005 0.000 1.051 44 K CA 0.828 57.124 56.287 0.016 0.000 0.952 44 K CB -0.145 32.335 32.500 -0.033 0.000 0.736 44 K HN 0.117 nan 8.250 nan 0.000 0.453 45 Y N 1.575 121.897 120.300 0.037 0.000 2.200 45 Y HA -0.220 4.330 4.550 0.000 0.000 0.290 45 Y C 2.638 178.556 175.900 0.031 0.000 1.137 45 Y CA 1.398 59.519 58.100 0.035 0.000 1.163 45 Y CB -0.186 38.299 38.460 0.042 0.000 0.988 45 Y HN 0.050 nan 8.280 nan 0.000 0.518 46 Q N 0.439 120.363 119.800 0.206 0.000 2.096 46 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 46 Q C 1.974 178.027 176.000 0.088 0.000 0.982 46 Q CA 1.961 57.840 55.803 0.126 0.000 0.850 46 Q CB -0.123 28.670 28.738 0.092 0.000 0.901 46 Q HN 0.310 nan 8.270 nan 0.000 0.422 47 E N -0.262 119.979 120.200 0.067 0.000 2.047 47 E HA -0.136 4.214 4.350 0.000 0.000 0.191 47 E C 1.904 178.522 176.600 0.031 0.000 0.987 47 E CA 1.216 57.639 56.400 0.038 0.000 0.799 47 E CB -0.567 29.145 29.700 0.020 0.000 0.752 47 E HN 0.458 nan 8.360 nan 0.000 0.449 48 A N 1.323 124.155 122.820 0.020 0.000 1.908 48 A HA -0.175 4.145 4.320 0.000 0.000 0.218 48 A C 2.263 179.875 177.584 0.046 0.000 1.181 48 A CA 1.312 53.353 52.037 0.007 0.000 0.627 48 A CB -0.637 18.329 19.000 -0.056 0.000 0.818 48 A HN 0.215 nan 8.150 nan 0.000 0.445 49 L N -0.236 121.042 121.223 0.092 0.000 2.017 49 L HA -0.074 4.266 4.340 0.000 0.000 0.208 49 L C 2.767 179.671 176.870 0.058 0.000 1.073 49 L CA 2.190 57.087 54.840 0.094 0.000 0.745 49 L CB -0.908 41.223 42.059 0.120 0.000 0.894 49 L HN 0.360 nan 8.230 nan 0.000 0.432 50 A N -1.100 121.750 122.820 0.050 0.000 1.978 50 A HA -0.222 4.098 4.320 0.000 0.000 0.220 50 A C 2.241 179.841 177.584 0.027 0.000 1.170 50 A CA 1.848 53.907 52.037 0.035 0.000 0.636 50 A CB -0.469 18.550 19.000 0.032 0.000 0.810 50 A HN 0.521 nan 8.150 nan 0.000 0.448 51 K N -1.712 118.703 120.400 0.026 0.000 2.400 51 K HA 0.222 4.542 4.320 0.000 0.000 0.194 51 K C 0.985 177.595 176.600 0.018 0.000 1.033 51 K CA 0.441 56.739 56.287 0.018 0.000 1.021 51 K CB 0.035 32.542 32.500 0.012 0.000 0.808 51 K HN 0.622 nan 8.250 nan 0.000 0.505 52 G N 2.964 111.779 108.800 0.025 0.000 2.221 52 G HA2 -0.241 3.719 3.960 0.000 0.000 0.265 52 G HA3 -0.241 3.719 3.960 0.000 0.000 0.265 52 G C -0.470 174.442 174.900 0.020 0.000 1.041 52 G CA 0.353 45.468 45.100 0.025 0.000 0.807 52 G HN 0.363 nan 8.290 nan 0.000 0.502 53 D N 0.433 120.843 120.400 0.017 0.000 2.483 53 D HA 0.419 5.059 4.640 0.000 0.000 0.220 53 D C 1.658 177.963 176.300 0.008 0.000 1.173 53 D CA -0.121 53.882 54.000 0.006 0.000 0.964 53 D CB 0.646 41.442 40.800 -0.006 0.000 1.046 53 D HN 0.054 nan 8.370 nan 0.000 0.517 54 V N 2.963 122.886 119.914 0.016 0.000 2.407 54 V HA -0.222 3.898 4.120 0.000 0.000 0.248 54 V C 2.427 178.528 176.094 0.012 0.000 1.055 54 V CA 1.777 64.091 62.300 0.024 0.000 1.049 54 V CB -0.681 31.157 31.823 0.025 0.000 0.662 54 V HN 0.507 nan 8.190 nan 0.000 0.455 55 T N 0.638 115.192 114.554 -0.000 0.000 2.652 55 T HA -0.205 4.145 4.350 0.000 0.000 0.267 55 T C 2.131 176.814 174.700 -0.029 0.000 1.039 55 T CA 1.883 63.977 62.100 -0.009 0.000 1.153 55 T CB -0.505 68.358 68.868 -0.010 0.000 0.863 55 T HN 0.585 nan 8.240 nan 0.000 0.428 56 A N 1.333 124.125 122.820 -0.047 0.000 1.883 56 A HA -0.231 4.089 4.320 0.000 0.000 0.217 56 A C 2.280 179.764 177.584 -0.168 0.000 1.186 56 A CA 1.921 53.901 52.037 -0.095 0.000 0.624 56 A CB -0.824 18.119 19.000 -0.094 0.000 0.822 56 A HN 0.590 nan 8.150 nan 0.000 0.444 57 Q N -0.717 119.006 119.800 -0.129 0.000 2.112 57 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 57 Q C 2.066 178.053 176.000 -0.022 0.000 0.987 57 Q CA 1.775 57.506 55.803 -0.121 0.000 0.858 57 Q CB -0.345 28.470 28.738 0.129 0.000 0.905 57 Q HN 0.770 nan 8.270 nan 0.000 0.420 58 I N 0.141 120.719 120.570 0.014 0.000 2.353 58 I HA -0.207 3.963 4.170 0.000 0.000 0.248 58 I C 2.353 178.478 176.117 0.014 0.000 1.119 58 I CA 0.690 62.015 61.300 0.042 0.000 1.417 58 I CB -0.322 37.698 38.000 0.033 0.000 1.078 58 I HN 0.146 nan 8.210 nan 0.000 0.421 59 A N 0.639 123.441 122.820 -0.030 0.000 1.933 59 A HA -0.158 4.162 4.320 0.000 0.000 0.218 59 A C 2.049 179.607 177.584 -0.042 0.000 1.175 59 A CA 1.327 53.344 52.037 -0.033 0.000 0.628 59 A CB -0.539 18.433 19.000 -0.048 0.000 0.814 59 A HN 0.298 nan 8.150 nan 0.000 0.444 60 L N 0.156 121.308 121.223 -0.119 0.000 2.465 60 L HA -0.083 4.257 4.340 0.000 0.000 0.224 60 L C 2.426 179.340 176.870 0.074 0.000 1.145 60 L CA 1.228 55.984 54.840 -0.141 0.000 0.834 60 L CB -1.126 40.583 42.059 -0.583 0.000 0.944 60 L HN 0.498 nan 8.230 nan 0.000 0.451 61 Q N -0.259 119.621 119.800 0.134 0.000 2.061 61 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 61 Q C -0.262 175.829 176.000 0.153 0.000 0.984 61 Q CA 1.693 57.617 55.803 0.203 0.000 0.846 61 Q CB -1.122 27.709 28.738 0.155 0.000 0.902 61 Q HN 0.401 nan 8.270 nan 0.000 0.421 62 P HA -0.180 nan 4.420 nan 0.000 0.215 62 P C 0.931 178.326 177.300 0.158 0.000 1.157 62 P CA 1.955 65.118 63.100 0.106 0.000 0.868 62 P CB -0.098 31.635 31.700 0.055 0.000 0.788 63 A N -0.443 122.467 122.820 0.149 0.000 1.930 63 A HA -0.136 4.184 4.320 0.000 0.000 0.217 63 A C 2.124 179.848 177.584 0.234 0.000 1.175 63 A CA 1.058 53.216 52.037 0.201 0.000 0.627 63 A CB -1.607 17.480 19.000 0.145 0.000 0.815 63 A HN 0.116 nan 8.150 nan 0.000 0.443 64 L N 0.064 121.420 121.223 0.222 0.000 2.017 64 L HA -0.161 4.179 4.340 0.000 0.000 0.208 64 L C 2.257 179.203 176.870 0.128 0.000 1.073 64 L CA 2.773 57.735 54.840 0.203 0.000 0.745 64 L CB -0.932 41.298 42.059 0.286 0.000 0.894 64 L HN 0.558 nan 8.230 nan 0.000 0.432 65 K N -1.093 119.388 120.400 0.135 0.000 2.057 65 K HA -0.242 4.078 4.320 0.000 0.000 0.206 65 K C 2.234 178.900 176.600 0.111 0.000 1.050 65 K CA 1.586 57.927 56.287 0.091 0.000 0.935 65 K CB -0.410 32.148 32.500 0.096 0.000 0.715 65 K HN 0.233 nan 8.250 nan 0.000 0.439 66 F N 1.547 121.526 119.950 0.049 0.000 2.075 66 F HA -0.181 4.346 4.527 0.000 0.000 0.297 66 F C 1.518 177.342 175.800 0.041 0.000 1.113 66 F CA 2.163 60.200 58.000 0.062 0.000 1.218 66 F CB -0.213 38.853 39.000 0.110 0.000 0.984 66 F HN 0.140 nan 8.300 nan 0.000 0.472 67 N N -0.130 118.619 118.700 0.082 0.000 2.135 67 N HA -0.031 4.709 4.740 0.000 0.000 0.186 67 N C 2.081 177.551 175.510 -0.067 0.000 1.027 67 N CA 1.111 54.175 53.050 0.023 0.000 0.849 67 N CB -0.802 37.822 38.487 0.228 0.000 1.002 67 N HN 0.400 nan 8.380 nan 0.000 0.425 68 G N 0.286 109.070 108.800 -0.026 0.000 2.446 68 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 68 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 68 G C 1.578 176.401 174.900 -0.128 0.000 1.168 68 G CA 1.087 46.148 45.100 -0.066 0.000 0.771 68 G HN 0.404 nan 8.290 nan 0.000 0.551 69 G N 0.799 109.496 108.800 -0.172 0.000 2.440 69 G HA2 0.024 3.984 3.960 0.000 0.000 0.218 69 G HA3 0.024 3.984 3.960 0.000 0.000 0.218 69 G C 1.795 176.472 174.900 -0.372 0.000 1.154 69 G CA 1.425 46.378 45.100 -0.246 0.000 0.767 69 G HN 0.634 nan 8.290 nan 0.000 0.552 70 G N -0.063 108.388 108.800 -0.583 0.000 2.440 70 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 70 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 70 G C 1.639 176.270 174.900 -0.448 0.000 1.154 70 G CA 1.450 45.956 45.100 -0.991 0.000 0.767 70 G HN 0.527 nan 8.290 nan 0.000 0.552 71 H N 0.973 119.861 119.070 -0.303 0.000 2.321 71 H HA 0.055 4.611 4.556 0.000 0.000 0.300 71 H C 2.547 177.817 175.328 -0.097 0.000 1.087 71 H CA 1.455 57.487 56.048 -0.026 0.000 1.319 71 H CB -0.400 29.409 29.762 0.079 0.000 1.379 71 H HN 0.338 nan 8.280 nan 0.000 0.501 72 I N 0.356 120.790 120.570 -0.226 0.000 2.099 72 I HA -0.356 3.814 4.170 0.000 0.000 0.239 72 I C 2.095 178.016 176.117 -0.327 0.000 1.066 72 I CA 1.639 62.756 61.300 -0.306 0.000 1.324 72 I CB -0.368 37.463 38.000 -0.282 0.000 1.037 72 I HN 0.322 nan 8.210 nan 0.000 0.401 73 N N 0.148 118.585 118.700 -0.438 0.000 2.120 73 N HA -0.191 4.549 4.740 0.000 0.000 0.188 73 N C 1.828 176.937 175.510 -0.667 0.000 1.024 73 N CA 1.585 54.221 53.050 -0.690 0.000 0.852 73 N CB -0.736 36.875 38.487 -1.459 0.000 1.003 73 N HN 0.487 nan 8.380 nan 0.000 0.424 74 H N 0.049 118.817 119.070 -0.504 0.000 2.428 74 H HA 0.177 4.733 4.556 0.000 0.000 0.296 74 H C 2.077 176.983 175.328 -0.703 0.000 1.062 74 H CA 1.143 56.812 56.048 -0.632 0.000 1.350 74 H CB -0.001 29.321 29.762 -0.734 0.000 1.403 74 H HN 0.102 nan 8.280 nan 0.000 0.533 75 S N -0.101 115.482 115.700 -0.196 0.000 2.382 75 S HA -0.100 4.370 4.470 0.000 0.000 0.228 75 S C 2.112 176.726 174.600 0.023 0.000 1.027 75 S CA 1.075 59.329 58.200 0.090 0.000 0.991 75 S CB -0.115 63.113 63.200 0.046 0.000 0.823 75 S HN 0.316 nan 8.310 nan 0.000 0.469 76 I N 0.119 120.661 120.570 -0.047 0.000 2.286 76 I HA -0.115 4.055 4.170 0.000 0.000 0.245 76 I C 2.087 178.261 176.117 0.094 0.000 1.104 76 I CA 0.858 62.189 61.300 0.052 0.000 1.397 76 I CB -0.327 37.743 38.000 0.116 0.000 1.072 76 I HN 0.195 nan 8.210 nan 0.000 0.417 77 F N 1.364 121.185 119.950 -0.215 0.000 2.091 77 F HA -0.255 4.272 4.527 0.000 0.000 0.299 77 F C 2.128 177.923 175.800 -0.008 0.000 1.103 77 F CA 1.456 59.336 58.000 -0.202 0.000 1.228 77 F CB -0.790 37.979 39.000 -0.384 0.000 0.984 77 F HN 0.062 nan 8.300 nan 0.000 0.477 78 W N 0.119 121.504 121.300 0.142 0.000 2.338 78 W HA -0.270 4.390 4.660 -0.000 0.000 0.304 78 W C 2.697 179.247 176.519 0.052 0.000 1.212 78 W CA 1.342 58.719 57.345 0.053 0.000 1.264 78 W CB -1.272 28.237 29.460 0.082 0.000 1.142 78 W HN 0.114 nan 8.180 nan 0.000 0.512 79 T N -2.608 112.101 114.554 0.259 0.000 2.995 79 T HA -0.099 4.251 4.350 0.000 0.000 0.269 79 T C 1.150 175.915 174.700 0.108 0.000 1.091 79 T CA 1.325 63.528 62.100 0.173 0.000 1.128 79 T CB -0.759 68.189 68.868 0.133 0.000 0.891 79 T HN 0.266 nan 8.240 nan 0.000 0.492 80 N N 0.385 119.114 118.700 0.048 0.000 2.550 80 N HA 0.196 4.936 4.740 0.000 0.000 0.186 80 N C -0.129 175.301 175.510 -0.132 0.000 1.110 80 N CA 0.105 53.128 53.050 -0.045 0.000 0.912 80 N CB -0.064 38.397 38.487 -0.045 0.000 0.968 80 N HN 0.443 nan 8.380 nan 0.000 0.448 81 L N -0.615 120.569 121.223 -0.064 0.000 2.330 81 L HA 0.540 4.880 4.340 0.000 0.000 0.271 81 L C -0.215 176.624 176.870 -0.051 0.000 1.013 81 L CA -0.688 54.079 54.840 -0.122 0.000 0.816 81 L CB 2.003 43.955 42.059 -0.177 0.000 1.287 81 L HN -0.220 nan 8.230 nan 0.000 0.435 82 S N 0.510 116.091 115.700 -0.198 0.000 2.548 82 S HA 0.420 4.890 4.470 0.000 0.000 0.278 82 S C -2.378 172.092 174.600 -0.217 0.000 1.150 82 S CA -0.856 57.230 58.200 -0.190 0.000 0.907 82 S CB 2.017 65.199 63.200 -0.029 0.000 1.108 82 S HN 0.423 nan 8.310 nan 0.000 0.459 83 P HA 0.023 nan 4.420 nan 0.000 0.226 83 P C 0.252 177.531 177.300 -0.034 0.000 1.153 83 P CA 0.807 63.831 63.100 -0.127 0.000 0.777 83 P CB -0.026 31.607 31.700 -0.111 0.000 0.794 84 N N -0.383 118.305 118.700 -0.020 0.000 2.230 84 N HA 0.084 4.824 4.740 0.000 0.000 0.202 84 N C 1.307 176.834 175.510 0.028 0.000 1.119 84 N CA 0.163 53.223 53.050 0.016 0.000 0.851 84 N CB 0.257 38.761 38.487 0.029 0.000 0.990 84 N HN 0.124 nan 8.380 nan 0.000 0.497 85 G N -0.164 108.638 108.800 0.003 0.000 2.468 85 G HA2 0.486 4.446 3.960 0.000 0.000 0.264 85 G HA3 0.486 4.446 3.960 0.000 0.000 0.264 85 G C 0.560 175.501 174.900 0.067 0.000 1.460 85 G CA 0.387 45.503 45.100 0.026 0.000 1.060 85 G HN 0.387 nan 8.290 nan 0.000 0.543 86 G N -2.932 105.944 108.800 0.128 0.000 2.526 86 G HA2 0.499 4.459 3.960 0.000 0.000 0.250 86 G HA3 0.499 4.459 3.960 0.000 0.000 0.250 86 G C 0.883 175.989 174.900 0.344 0.000 1.289 86 G CA 0.438 45.660 45.100 0.203 0.000 0.947 86 G HN 2.706 nan 8.290 nan 0.000 0.517 87 G N -0.819 108.124 108.800 0.238 0.000 2.564 87 G HA2 0.139 4.099 3.960 0.000 0.000 0.273 87 G HA3 0.139 4.099 3.960 0.000 0.000 0.273 87 G C -0.002 174.881 174.900 -0.028 0.000 1.242 87 G CA 1.296 46.455 45.100 0.097 0.000 0.951 87 G HN 1.662 nan 8.290 nan 0.000 0.564 88 E N 0.962 120.887 120.200 -0.459 0.000 2.359 88 E HA 0.583 4.933 4.350 0.000 0.000 0.266 88 E C -2.309 173.617 176.600 -1.124 0.000 0.920 88 E CA -1.629 54.051 56.400 -1.200 0.000 0.788 88 E CB 2.582 31.460 29.700 -1.369 0.000 1.279 88 E HN 0.513 nan 8.360 nan 0.000 0.438 89 P HA 0.240 nan 4.420 nan 0.000 0.282 89 P C -0.993 176.023 177.300 -0.474 0.000 1.287 89 P CA -0.395 62.235 63.100 -0.784 0.000 0.792 89 P CB 1.243 32.474 31.700 -0.782 0.000 1.163 90 K N -1.597 118.648 120.400 -0.259 0.000 2.261 90 K HA 0.577 4.897 4.320 0.000 0.000 0.242 90 K C 0.576 177.097 176.600 -0.132 0.000 1.083 90 K CA -0.496 55.680 56.287 -0.185 0.000 0.880 90 K CB 0.445 32.874 32.500 -0.118 0.000 1.353 90 K HN 0.699 nan 8.250 nan 0.000 0.486 91 G N 1.144 109.888 108.800 -0.093 0.000 2.627 91 G HA2 -0.394 3.566 3.960 0.000 0.000 0.312 91 G HA3 -0.394 3.566 3.960 0.000 0.000 0.312 91 G C 0.765 175.631 174.900 -0.058 0.000 1.299 91 G CA 0.974 46.041 45.100 -0.055 0.000 0.989 91 G HN 0.761 nan 8.290 nan 0.000 0.547 92 E N -0.326 119.870 120.200 -0.006 0.000 2.038 92 E HA -0.083 4.267 4.350 0.000 0.000 0.195 92 E C 2.687 179.201 176.600 -0.143 0.000 1.000 92 E CA 1.188 57.606 56.400 0.030 0.000 0.803 92 E CB -0.151 29.671 29.700 0.203 0.000 0.750 92 E HN 0.417 nan 8.360 nan 0.000 0.448 93 L N 0.843 121.870 121.223 -0.327 0.000 1.997 93 L HA -0.262 4.078 4.340 0.000 0.000 0.216 93 L C 2.531 179.156 176.870 -0.408 0.000 1.074 93 L CA 1.243 55.660 54.840 -0.704 0.000 0.763 93 L CB -0.230 41.569 42.059 -0.433 0.000 0.890 93 L HN 0.226 nan 8.230 nan 0.000 0.434 94 L N 0.175 121.226 121.223 -0.288 0.000 2.042 94 L HA -0.273 4.067 4.340 0.000 0.000 0.210 94 L C 2.433 179.212 176.870 -0.152 0.000 1.076 94 L CA 2.033 56.724 54.840 -0.247 0.000 0.749 94 L CB -0.664 41.240 42.059 -0.258 0.000 0.893 94 L HN 0.335 nan 8.230 nan 0.000 0.432 95 E N -0.754 119.374 120.200 -0.119 0.000 2.058 95 E HA -0.277 4.073 4.350 0.000 0.000 0.194 95 E C 2.082 178.656 176.600 -0.043 0.000 0.997 95 E CA 1.302 57.667 56.400 -0.059 0.000 0.801 95 E CB -0.198 29.486 29.700 -0.026 0.000 0.746 95 E HN 0.634 nan 8.360 nan 0.000 0.450 96 A N 0.700 123.482 122.820 -0.064 0.000 1.972 96 A HA -0.145 4.175 4.320 0.000 0.000 0.219 96 A C 2.097 179.657 177.584 -0.040 0.000 1.169 96 A CA 1.029 53.054 52.037 -0.020 0.000 0.635 96 A CB -0.465 18.537 19.000 0.002 0.000 0.810 96 A HN 0.284 nan 8.150 nan 0.000 0.446 97 I N -0.888 119.656 120.570 -0.043 0.000 2.133 97 I HA -0.234 3.936 4.170 0.000 0.000 0.238 97 I C 2.385 178.580 176.117 0.131 0.000 1.074 97 I CA 1.617 62.972 61.300 0.093 0.000 1.342 97 I CB -0.287 37.684 38.000 -0.048 0.000 1.053 97 I HN 0.200 nan 8.210 nan 0.000 0.404 98 K N 0.180 120.613 120.400 0.055 0.000 2.281 98 K HA -0.197 4.123 4.320 0.000 0.000 0.203 98 K C 2.155 178.770 176.600 0.024 0.000 1.046 98 K CA 1.020 57.341 56.287 0.057 0.000 0.938 98 K CB -0.093 32.419 32.500 0.020 0.000 0.737 98 K HN 0.236 nan 8.250 nan 0.000 0.458 99 R N 0.575 121.066 120.500 -0.016 0.000 2.048 99 R HA -0.067 4.273 4.340 0.000 0.000 0.221 99 R C 1.075 177.296 176.300 -0.132 0.000 1.174 99 R CA 1.464 57.535 56.100 -0.048 0.000 0.971 99 R CB 0.022 30.303 30.300 -0.032 0.000 0.863 99 R HN 0.055 nan 8.270 nan 0.000 0.439 100 D N -0.363 119.869 120.400 -0.279 0.000 2.310 100 D HA -0.110 4.530 4.640 0.000 0.000 0.212 100 D C 0.738 176.503 176.300 -0.891 0.000 0.965 100 D CA 1.161 54.776 54.000 -0.642 0.000 0.879 100 D CB 0.183 40.430 40.800 -0.922 0.000 0.921 100 D HN 0.319 nan 8.370 nan 0.000 0.510 101 F N -1.667 118.302 119.950 0.032 0.000 2.856 101 F HA 0.325 4.852 4.527 0.000 0.000 0.338 101 F C 1.810 177.634 175.800 0.040 0.000 1.100 101 F CA -0.027 58.007 58.000 0.056 0.000 1.150 101 F CB 1.203 40.283 39.000 0.134 0.000 1.101 101 F HN -0.009 nan 8.300 nan 0.000 0.548 102 G N 1.076 109.948 108.800 0.120 0.000 4.365 102 G HA2 -0.272 3.688 3.960 0.000 0.000 0.214 102 G HA3 -0.272 3.688 3.960 0.000 0.000 0.214 102 G C 0.273 175.226 174.900 0.088 0.000 1.450 102 G CA 0.153 45.303 45.100 0.084 0.000 0.937 102 G HN 0.745 nan 8.290 nan 0.000 0.625 103 S N -0.787 114.985 115.700 0.120 0.000 2.651 103 S HA 0.696 5.166 4.470 0.000 0.000 0.279 103 S C 0.450 175.149 174.600 0.165 0.000 1.148 103 S CA 0.387 58.654 58.200 0.111 0.000 0.837 103 S CB 1.760 65.000 63.200 0.067 0.000 1.138 103 S HN 1.344 nan 8.310 nan 0.000 0.478 104 F N 1.889 121.842 119.950 0.004 0.000 2.069 104 F HA -0.073 4.455 4.527 0.000 0.000 0.298 104 F C 1.652 177.461 175.800 0.016 0.000 1.113 104 F CA 2.388 60.393 58.000 0.008 0.000 1.214 104 F CB -0.795 38.149 39.000 -0.093 0.000 0.978 104 F HN 0.693 nan 8.300 nan 0.000 0.474 105 D N 0.313 120.642 120.400 -0.119 0.000 2.158 105 D HA -0.194 4.446 4.640 0.000 0.000 0.197 105 D C 2.172 178.314 176.300 -0.262 0.000 0.995 105 D CA 1.526 55.359 54.000 -0.278 0.000 0.846 105 D CB -0.348 40.378 40.800 -0.122 0.000 0.941 105 D HN 0.380 nan 8.370 nan 0.000 0.456 106 K N -0.557 119.779 120.400 -0.106 0.000 2.211 106 K HA -0.088 4.232 4.320 0.000 0.000 0.203 106 K C 1.943 178.488 176.600 -0.093 0.000 1.050 106 K CA 0.404 56.656 56.287 -0.059 0.000 0.945 106 K CB -0.146 32.382 32.500 0.048 0.000 0.732 106 K HN 0.162 nan 8.250 nan 0.000 0.451 107 F N 2.357 122.151 119.950 -0.261 0.000 2.128 107 F HA -0.102 4.425 4.527 0.000 0.000 0.295 107 F C 1.792 177.302 175.800 -0.483 0.000 1.100 107 F CA 1.396 59.143 58.000 -0.422 0.000 1.260 107 F CB -0.106 38.672 39.000 -0.372 0.000 1.009 107 F HN -0.232 nan 8.300 nan 0.000 0.476 108 K N 0.320 120.062 120.400 -1.098 0.000 2.063 108 K HA -0.210 4.110 4.320 0.000 0.000 0.208 108 K C 2.055 178.234 176.600 -0.702 0.000 1.048 108 K CA 2.036 57.524 56.287 -1.332 0.000 0.928 108 K CB -0.303 31.258 32.500 -1.566 0.000 0.713 108 K HN 0.421 nan 8.250 nan 0.000 0.442 109 E N 0.700 120.603 120.200 -0.495 0.000 2.038 109 E HA -0.212 4.138 4.350 0.000 0.000 0.195 109 E C 1.927 178.384 176.600 -0.238 0.000 1.000 109 E CA 1.516 57.743 56.400 -0.287 0.000 0.803 109 E CB 0.053 29.633 29.700 -0.200 0.000 0.750 109 E HN 0.226 nan 8.360 nan 0.000 0.448 110 K N 0.279 120.523 120.400 -0.261 0.000 2.097 110 K HA -0.165 4.155 4.320 0.000 0.000 0.206 110 K C 2.178 178.649 176.600 -0.216 0.000 1.049 110 K CA 0.840 57.011 56.287 -0.194 0.000 0.933 110 K CB -0.150 32.258 32.500 -0.153 0.000 0.717 110 K HN 0.045 nan 8.250 nan 0.000 0.442 111 L N 1.257 122.263 121.223 -0.361 0.000 2.072 111 L HA -0.103 4.237 4.340 0.000 0.000 0.205 111 L C 1.972 178.762 176.870 -0.134 0.000 1.079 111 L CA 1.899 56.589 54.840 -0.250 0.000 0.752 111 L CB -0.714 41.131 42.059 -0.357 0.000 0.906 111 L HN 0.075 nan 8.230 nan 0.000 0.436 112 T N 0.008 114.510 114.554 -0.086 0.000 2.708 112 T HA -0.157 4.193 4.350 0.000 0.000 0.266 112 T C 1.903 176.550 174.700 -0.087 0.000 1.037 112 T CA 1.446 63.515 62.100 -0.051 0.000 1.146 112 T CB -0.553 68.315 68.868 0.000 0.000 0.865 112 T HN 0.501 nan 8.240 nan 0.000 0.435 113 A N 1.266 124.033 122.820 -0.089 0.000 1.972 113 A HA 0.143 4.463 4.320 0.000 0.000 0.219 113 A C 2.568 180.119 177.584 -0.054 0.000 1.169 113 A CA 1.814 53.810 52.037 -0.068 0.000 0.635 113 A CB -0.920 18.043 19.000 -0.062 0.000 0.810 113 A HN 0.517 nan 8.150 nan 0.000 0.446 114 A N -0.865 121.921 122.820 -0.056 0.000 1.929 114 A HA 0.037 4.357 4.320 0.000 0.000 0.216 114 A C 2.403 179.964 177.584 -0.040 0.000 1.176 114 A CA 1.802 53.822 52.037 -0.029 0.000 0.628 114 A CB -0.569 18.424 19.000 -0.011 0.000 0.816 114 A HN 0.439 nan 8.150 nan 0.000 0.444 115 S N -0.452 115.200 115.700 -0.080 0.000 2.377 115 S HA -0.074 4.396 4.470 0.000 0.000 0.223 115 S C 1.820 176.363 174.600 -0.096 0.000 1.030 115 S CA 1.266 59.400 58.200 -0.110 0.000 0.970 115 S CB -0.301 62.790 63.200 -0.182 0.000 0.830 115 S HN 0.301 nan 8.310 nan 0.000 0.473 116 V N 1.863 121.720 119.914 -0.095 0.000 2.515 116 V HA -0.071 4.049 4.120 0.000 0.000 0.250 116 V C 2.511 178.576 176.094 -0.049 0.000 1.058 116 V CA 1.700 63.950 62.300 -0.084 0.000 1.064 116 V CB -1.302 30.470 31.823 -0.085 0.000 0.675 116 V HN 0.590 nan 8.190 nan 0.000 0.461 117 G N -0.109 108.668 108.800 -0.037 0.000 2.471 117 G HA2 -0.109 3.851 3.960 0.000 0.000 0.219 117 G HA3 -0.109 3.851 3.960 0.000 0.000 0.219 117 G C 0.770 175.667 174.900 -0.004 0.000 1.125 117 G CA 0.250 45.340 45.100 -0.017 0.000 0.775 117 G HN 0.398 nan 8.290 nan 0.000 0.548 118 V N 1.431 121.341 119.914 -0.007 0.000 2.493 118 V HA 0.025 4.145 4.120 0.000 0.000 0.292 118 V C 0.226 176.326 176.094 0.010 0.000 1.016 118 V CA 0.372 62.676 62.300 0.008 0.000 1.097 118 V CB 0.680 32.504 31.823 0.001 0.000 0.947 118 V HN 0.397 nan 8.190 nan 0.000 0.479 119 Q N 4.042 123.854 119.800 0.019 0.000 2.322 119 Q HA 0.547 4.887 4.340 0.000 0.000 0.256 119 Q C 0.836 176.849 176.000 0.022 0.000 0.960 119 Q CA 0.552 56.367 55.803 0.019 0.000 0.934 119 Q CB 1.432 30.182 28.738 0.019 0.000 1.200 119 Q HN 1.100 nan 8.270 nan 0.000 0.435 120 G N 2.083 110.893 108.800 0.018 0.000 2.508 120 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 120 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 120 G C -0.547 174.355 174.900 0.005 0.000 1.287 120 G CA -0.619 44.489 45.100 0.013 0.000 0.916 120 G HN 0.536 nan 8.290 nan 0.000 0.574 121 S N 0.360 116.067 115.700 0.012 0.000 2.586 121 S HA 0.785 5.255 4.470 0.000 0.000 0.274 121 S C 0.741 175.361 174.600 0.034 0.000 1.281 121 S CA 0.853 59.049 58.200 -0.006 0.000 1.035 121 S CB 1.169 64.394 63.200 0.042 0.000 0.962 121 S HN 2.225 nan 8.310 nan 0.000 0.512 122 G N 0.439 109.223 108.800 -0.027 0.000 2.325 122 G HA2 0.465 4.425 3.960 0.000 0.000 0.295 122 G HA3 0.465 4.425 3.960 0.000 0.000 0.295 122 G C -2.647 172.205 174.900 -0.080 0.000 1.274 122 G CA -0.887 44.261 45.100 0.079 0.000 0.857 122 G HN 0.553 nan 8.290 nan 0.000 0.499 123 W N -0.680 120.565 121.300 -0.093 0.000 3.127 123 W HA 0.642 5.302 4.660 0.000 0.000 0.330 123 W C 0.196 176.573 176.519 -0.235 0.000 1.187 123 W CA -0.320 56.861 57.345 -0.272 0.000 1.198 123 W CB 2.528 31.785 29.460 -0.338 0.000 1.408 123 W HN 0.931 nan 8.180 nan 0.000 0.529 124 G N 1.426 110.129 108.800 -0.160 0.000 2.370 124 G HA2 0.586 4.546 3.960 0.000 0.000 0.317 124 G HA3 0.586 4.546 3.960 0.000 0.000 0.317 124 G C -1.912 172.872 174.900 -0.193 0.000 1.162 124 G CA -0.439 44.604 45.100 -0.095 0.000 0.922 124 G HN 0.416 nan 8.290 nan 0.000 0.454 125 W N 1.336 122.687 121.300 0.085 0.000 2.781 125 W HA 0.571 5.231 4.660 0.000 0.000 0.345 125 W C -0.557 176.042 176.519 0.133 0.000 1.085 125 W CA -1.005 56.399 57.345 0.099 0.000 1.198 125 W CB 2.356 31.858 29.460 0.069 0.000 1.423 125 W HN 0.406 nan 8.180 nan 0.000 0.532 126 L N 2.983 124.501 121.223 0.491 0.000 2.276 126 L HA 0.856 5.196 4.340 0.000 0.000 0.286 126 L C -0.085 177.045 176.870 0.432 0.000 1.024 126 L CA -0.036 55.075 54.840 0.452 0.000 0.826 126 L CB 0.238 42.600 42.059 0.505 0.000 1.211 126 L HN 0.456 nan 8.230 nan 0.000 0.422 127 G N 3.146 112.167 108.800 0.370 0.000 2.735 127 G HA2 0.547 4.507 3.960 0.000 0.000 0.301 127 G HA3 0.547 4.507 3.960 0.000 0.000 0.301 127 G C -1.806 173.315 174.900 0.369 0.000 1.279 127 G CA -0.548 44.731 45.100 0.298 0.000 1.019 127 G HN 0.445 nan 8.290 nan 0.000 0.497 128 F N 0.844 120.892 119.950 0.162 0.000 2.507 128 F HA 0.495 5.022 4.527 0.000 0.000 0.325 128 F C -0.326 175.554 175.800 0.132 0.000 1.116 128 F CA -1.389 56.718 58.000 0.179 0.000 0.930 128 F CB 2.109 41.207 39.000 0.163 0.000 1.146 128 F HN 0.334 nan 8.300 nan 0.000 0.447 129 N N 5.768 124.150 118.700 -0.529 0.000 2.469 129 N HA 0.136 4.876 4.740 0.000 0.000 0.239 129 N C 0.561 175.714 175.510 -0.596 0.000 1.053 129 N CA 0.098 52.943 53.050 -0.342 0.000 0.937 129 N CB 1.099 39.549 38.487 -0.062 0.000 1.163 129 N HN 0.771 nan 8.380 nan 0.000 0.509 130 K N 2.133 122.387 120.400 -0.243 0.000 2.057 130 K HA -0.094 4.226 4.320 0.000 0.000 0.207 130 K C 1.364 177.899 176.600 -0.108 0.000 1.049 130 K CA 1.281 57.531 56.287 -0.061 0.000 0.931 130 K CB 0.259 32.808 32.500 0.082 0.000 0.714 130 K HN 0.578 nan 8.250 nan 0.000 0.440 131 E N 0.128 120.258 120.200 -0.116 0.000 2.038 131 E HA -0.165 4.185 4.350 0.000 0.000 0.195 131 E C 1.954 178.446 176.600 -0.179 0.000 1.000 131 E CA 0.997 57.330 56.400 -0.111 0.000 0.803 131 E CB 0.129 29.776 29.700 -0.089 0.000 0.750 131 E HN 0.148 nan 8.360 nan 0.000 0.448 132 R N -0.620 119.706 120.500 -0.290 0.000 2.240 132 R HA 0.032 4.372 4.340 0.000 0.000 0.203 132 R C 1.125 177.109 176.300 -0.526 0.000 1.011 132 R CA 0.760 56.566 56.100 -0.490 0.000 1.007 132 R CB -0.108 29.670 30.300 -0.871 0.000 0.911 132 R HN 0.301 nan 8.270 nan 0.000 0.468 133 G N 2.582 111.125 108.800 -0.428 0.000 2.295 133 G HA2 -0.288 3.672 3.960 0.000 0.000 0.287 133 G HA3 -0.288 3.672 3.960 0.000 0.000 0.287 133 G C -0.134 174.637 174.900 -0.215 0.000 1.055 133 G CA 1.132 46.067 45.100 -0.274 0.000 0.922 133 G HN 0.756 nan 8.290 nan 0.000 0.503 134 H N -3.296 115.453 119.070 -0.536 0.000 2.990 134 H HA 0.692 5.248 4.556 0.000 0.000 0.336 134 H C -0.048 175.134 175.328 -0.244 0.000 1.306 134 H CA -1.681 54.236 56.048 -0.218 0.000 1.118 134 H CB 1.063 30.745 29.762 -0.132 0.000 1.856 134 H HN 0.131 nan 8.280 nan 0.000 0.538 135 L N 0.735 122.024 121.223 0.109 0.000 2.472 135 L HA 0.258 4.598 4.340 0.000 0.000 0.260 135 L C -0.044 176.817 176.870 -0.014 0.000 1.209 135 L CA 0.081 55.033 54.840 0.185 0.000 0.817 135 L CB 0.923 43.160 42.059 0.296 0.000 1.106 135 L HN 0.657 nan 8.230 nan 0.000 0.479 136 Q N 1.219 121.181 119.800 0.271 0.000 2.443 136 Q HA 0.421 4.761 4.340 0.000 0.000 0.258 136 Q C -1.692 174.512 176.000 0.340 0.000 0.967 136 Q CA -0.468 55.473 55.803 0.230 0.000 0.951 136 Q CB 2.146 30.922 28.738 0.064 0.000 1.459 136 Q HN 0.505 nan 8.270 nan 0.000 0.415 137 I N 2.194 122.967 120.570 0.338 0.000 2.488 137 I HA 0.829 5.000 4.170 0.000 0.000 0.299 137 I C -0.129 176.103 176.117 0.191 0.000 0.984 137 I CA -0.379 61.068 61.300 0.246 0.000 1.250 137 I CB 1.697 39.788 38.000 0.151 0.000 1.389 137 I HN 0.737 nan 8.210 nan 0.000 0.488 138 A N 4.215 127.158 122.820 0.206 0.000 2.609 138 A HA 0.903 5.223 4.320 0.000 0.000 0.291 138 A C -1.560 176.159 177.584 0.225 0.000 1.096 138 A CA -0.579 51.566 52.037 0.180 0.000 0.684 138 A CB 1.657 20.748 19.000 0.152 0.000 1.282 138 A HN 0.767 nan 8.150 nan 0.000 0.412 139 A N -0.159 122.771 122.820 0.183 0.000 2.371 139 A HA 0.684 5.004 4.320 0.000 0.000 0.311 139 A C -0.677 177.030 177.584 0.205 0.000 1.068 139 A CA -0.406 51.748 52.037 0.195 0.000 0.744 139 A CB 0.842 19.909 19.000 0.112 0.000 1.239 139 A HN 1.376 nan 8.150 nan 0.000 0.435 140 C N 3.524 122.989 119.300 0.275 0.000 2.455 140 C HA 0.750 5.210 4.460 0.000 0.000 0.320 140 C C -2.400 172.725 174.990 0.224 0.000 1.226 140 C CA -1.029 58.126 59.018 0.228 0.000 1.569 140 C CB 1.680 29.572 27.740 0.253 0.000 2.200 140 C HN 0.744 nan 8.230 nan 0.000 0.491 141 P HA 0.195 nan 4.420 nan 0.000 0.279 141 P C -0.001 177.422 177.300 0.205 0.000 1.239 141 P CA 0.540 63.733 63.100 0.156 0.000 0.789 141 P CB 0.718 32.486 31.700 0.114 0.000 0.933 142 N N 1.880 120.711 118.700 0.217 0.000 1.241 142 N HA -0.227 4.513 4.740 0.000 0.000 0.135 142 N C 0.804 176.524 175.510 0.351 0.000 0.723 142 N CA 1.160 54.389 53.050 0.298 0.000 0.950 142 N CB -1.387 37.303 38.487 0.337 0.000 1.215 142 N HN 0.568 nan 8.380 nan 0.000 0.520 143 Q N 1.495 121.458 119.800 0.271 0.000 2.179 143 Q HA 0.241 4.581 4.340 0.000 0.000 0.213 143 Q C -0.897 175.084 176.000 -0.032 0.000 0.833 143 Q CA 0.061 55.903 55.803 0.066 0.000 0.990 143 Q CB -0.177 28.373 28.738 -0.313 0.000 1.132 143 Q HN 0.429 nan 8.270 nan 0.000 0.493 144 D N 3.971 124.407 120.400 0.061 0.000 2.520 144 D HA 0.007 4.647 4.640 0.000 0.000 0.243 144 D C -2.099 174.143 176.300 -0.097 0.000 1.160 144 D CA -0.588 53.413 54.000 0.000 0.000 0.877 144 D CB 0.625 41.452 40.800 0.045 0.000 1.150 144 D HN 0.108 nan 8.370 nan 0.000 0.494 145 P HA 0.015 nan 4.420 nan 0.000 0.278 145 P C 0.829 177.910 177.300 -0.366 0.000 1.238 145 P CA -0.672 62.233 63.100 -0.326 0.000 0.794 145 P CB 1.297 32.812 31.700 -0.308 0.000 0.955 146 L N 3.091 123.920 121.223 -0.656 0.000 1.956 146 L HA -0.227 4.113 4.340 0.000 0.000 0.216 146 L C 2.809 179.456 176.870 -0.372 0.000 1.073 146 L CA 2.190 56.651 54.840 -0.633 0.000 0.762 146 L CB -1.331 40.055 42.059 -1.121 0.000 0.889 146 L HN 0.474 nan 8.230 nan 0.000 0.433 147 Q N -1.144 118.436 119.800 -0.367 0.000 2.050 147 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 147 Q C 2.034 177.937 176.000 -0.163 0.000 0.980 147 Q CA 1.738 57.408 55.803 -0.222 0.000 0.840 147 Q CB -0.587 28.031 28.738 -0.200 0.000 0.898 147 Q HN 0.649 nan 8.270 nan 0.000 0.424 148 G N -0.594 108.102 108.800 -0.173 0.000 2.462 148 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 148 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 148 G C 1.350 176.193 174.900 -0.095 0.000 1.121 148 G CA 1.544 46.571 45.100 -0.123 0.000 0.758 148 G HN 0.581 nan 8.290 nan 0.000 0.559 149 T N -3.855 110.636 114.554 -0.105 0.000 2.971 149 T HA 0.111 4.461 4.350 0.000 0.000 0.252 149 T C 1.980 176.646 174.700 -0.057 0.000 1.022 149 T CA 1.349 63.409 62.100 -0.067 0.000 0.980 149 T CB 0.322 69.159 68.868 -0.052 0.000 1.044 149 T HN 0.294 nan 8.240 nan 0.000 0.501 150 T N -2.868 111.638 114.554 -0.080 0.000 2.959 150 T HA 0.516 4.866 4.350 0.000 0.000 0.254 150 T C 1.999 176.667 174.700 -0.054 0.000 1.003 150 T CA 0.866 62.932 62.100 -0.056 0.000 0.950 150 T CB 0.010 68.844 68.868 -0.056 0.000 1.090 150 T HN 0.942 nan 8.240 nan 0.000 0.503 151 G N 1.741 110.498 108.800 -0.073 0.000 2.225 151 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 151 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 151 G C 0.015 174.886 174.900 -0.050 0.000 0.988 151 G CA 0.250 45.316 45.100 -0.057 0.000 0.625 151 G HN 0.658 nan 8.290 nan 0.000 0.527 152 L N 1.487 122.675 121.223 -0.059 0.000 2.452 152 L HA 0.406 4.746 4.340 0.000 0.000 0.267 152 L C 0.861 177.702 176.870 -0.048 0.000 1.188 152 L CA -0.804 54.019 54.840 -0.029 0.000 0.821 152 L CB 0.480 42.529 42.059 -0.018 0.000 1.102 152 L HN -0.019 nan 8.230 nan 0.000 0.470 153 I N 3.764 124.363 120.570 0.047 0.000 2.325 153 I HA 0.239 4.409 4.170 0.000 0.000 0.291 153 I C -1.938 174.189 176.117 0.017 0.000 1.019 153 I CA -2.519 58.800 61.300 0.031 0.000 1.302 153 I CB 0.879 38.959 38.000 0.133 0.000 1.401 153 I HN 0.283 nan 8.210 nan 0.000 0.485 154 P HA 0.181 nan 4.420 nan 0.000 0.271 154 P C 0.110 177.486 177.300 0.126 0.000 1.220 154 P CA -0.005 63.016 63.100 -0.131 0.000 0.768 154 P CB 1.650 33.030 31.700 -0.533 0.000 0.848 155 L N 2.121 123.518 121.223 0.289 0.000 2.586 155 L HA 0.312 4.652 4.340 0.000 0.000 0.204 155 L C 0.611 177.663 176.870 0.303 0.000 1.053 155 L CA 0.242 55.254 54.840 0.286 0.000 0.856 155 L CB 0.055 42.305 42.059 0.319 0.000 1.192 155 L HN 0.260 nan 8.230 nan 0.000 0.484 156 L N 0.523 121.972 121.223 0.376 0.000 2.438 156 L HA 0.788 5.128 4.340 0.000 0.000 0.270 156 L C -0.619 176.368 176.870 0.194 0.000 0.972 156 L CA -0.256 54.725 54.840 0.235 0.000 0.831 156 L CB 1.686 43.843 42.059 0.163 0.000 1.273 156 L HN -0.036 nan 8.230 nan 0.000 0.405 157 G N 5.132 113.884 108.800 -0.081 0.000 2.448 157 G HA2 0.711 4.671 3.960 0.000 0.000 0.324 157 G HA3 0.711 4.671 3.960 0.000 0.000 0.324 157 G C -1.298 173.418 174.900 -0.307 0.000 1.203 157 G CA -0.485 44.159 45.100 -0.760 0.000 0.954 157 G HN 0.574 nan 8.290 nan 0.000 0.480 158 I N 1.810 122.100 120.570 -0.467 0.000 2.476 158 I HA 0.150 4.320 4.170 0.000 0.000 0.281 158 I C -1.042 174.620 176.117 -0.760 0.000 1.040 158 I CA -0.761 60.277 61.300 -0.436 0.000 1.094 158 I CB 1.976 39.716 38.000 -0.434 0.000 1.219 158 I HN 0.340 nan 8.210 nan 0.000 0.450 159 D N 5.770 125.327 120.400 -1.406 0.000 2.371 159 D HA 0.121 4.761 4.640 0.000 0.000 0.256 159 D C 0.737 176.576 176.300 -0.768 0.000 1.193 159 D CA 0.054 52.916 54.000 -1.897 0.000 0.881 159 D CB 1.505 40.956 40.800 -2.249 0.000 1.143 159 D HN 0.361 nan 8.370 nan 0.000 0.473 160 V N 1.664 121.196 119.914 -0.637 0.000 3.319 160 V HA 0.535 4.655 4.120 0.000 0.000 0.317 160 V C 0.801 176.799 176.094 -0.161 0.000 1.411 160 V CA -0.288 61.901 62.300 -0.184 0.000 1.112 160 V CB -0.463 31.288 31.823 -0.120 0.000 1.031 160 V HN 0.540 nan 8.190 nan 0.000 0.448 161 A N 0.647 123.169 122.820 -0.497 0.000 2.483 161 A HA 0.299 4.619 4.320 0.000 0.000 0.238 161 A C 1.219 178.376 177.584 -0.711 0.000 1.070 161 A CA 0.290 51.980 52.037 -0.578 0.000 0.770 161 A CB 0.110 18.557 19.000 -0.922 0.000 1.008 161 A HN 0.598 nan 8.150 nan 0.000 0.497 162 E N 0.547 120.346 120.200 -0.668 0.000 2.153 162 E HA -0.226 4.124 4.350 0.000 0.000 0.194 162 E C 1.420 177.526 176.600 -0.823 0.000 0.988 162 E CA 1.549 57.372 56.400 -0.961 0.000 0.811 162 E CB -0.296 29.069 29.700 -0.559 0.000 0.746 162 E HN 0.974 nan 8.360 nan 0.000 0.466 163 H N -0.771 117.977 119.070 -0.537 0.000 2.543 163 H HA 0.149 4.706 4.556 0.000 0.000 0.286 163 H C 1.662 176.629 175.328 -0.601 0.000 1.037 163 H CA 0.694 56.439 56.048 -0.504 0.000 1.250 163 H CB 0.053 29.427 29.762 -0.646 0.000 1.373 163 H HN 0.111 nan 8.280 nan 0.000 0.580 164 A N 0.619 123.070 122.820 -0.614 0.000 2.169 164 A HA 0.024 4.344 4.320 0.000 0.000 0.212 164 A C 1.316 178.693 177.584 -0.346 0.000 1.153 164 A CA 0.646 52.425 52.037 -0.430 0.000 0.756 164 A CB -0.436 18.337 19.000 -0.377 0.000 0.813 164 A HN 0.764 nan 8.150 nan 0.000 0.471 165 Y N -7.783 112.272 120.300 -0.408 0.000 2.580 165 Y HA 0.273 4.823 4.550 0.000 0.000 0.290 165 Y C 1.500 177.367 175.900 -0.054 0.000 0.981 165 Y CA -0.369 57.524 58.100 -0.345 0.000 1.120 165 Y CB -0.234 37.649 38.460 -0.962 0.000 1.415 165 Y HN -0.035 nan 8.280 nan 0.000 0.588 166 Y N 2.076 122.056 120.300 -0.533 0.000 2.114 166 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 166 Y C 2.124 177.984 175.900 -0.066 0.000 1.165 166 Y CA 2.572 60.532 58.100 -0.232 0.000 1.148 166 Y CB -0.266 37.994 38.460 -0.333 0.000 0.972 166 Y HN 0.253 nan 8.280 nan 0.000 0.504 167 L N -0.377 120.879 121.223 0.055 0.000 2.127 167 L HA -0.288 4.053 4.340 0.000 0.000 0.211 167 L C 2.520 179.346 176.870 -0.074 0.000 1.089 167 L CA 1.993 56.842 54.840 0.014 0.000 0.757 167 L CB -0.400 41.671 42.059 0.021 0.000 0.899 167 L HN 0.369 nan 8.230 nan 0.000 0.434 168 Q N -1.283 118.457 119.800 -0.100 0.000 2.274 168 Q HA -0.084 4.256 4.340 0.000 0.000 0.198 168 Q C 1.663 177.418 176.000 -0.409 0.000 0.955 168 Q CA 0.705 56.345 55.803 -0.272 0.000 0.859 168 Q CB 0.122 28.653 28.738 -0.344 0.000 0.956 168 Q HN 0.464 nan 8.270 nan 0.000 0.516 169 Y N 0.789 121.078 120.300 -0.019 0.000 2.457 169 Y HA 0.166 4.716 4.550 0.000 0.000 0.263 169 Y C 0.423 176.232 175.900 -0.152 0.000 1.164 169 Y CA -0.324 57.759 58.100 -0.029 0.000 1.274 169 Y CB 0.605 39.097 38.460 0.053 0.000 1.097 169 Y HN -0.036 nan 8.280 nan 0.000 0.523 170 K N 0.074 120.291 120.400 -0.306 0.000 1.882 170 K HA -0.310 4.010 4.320 0.000 0.000 0.199 170 K C 0.883 177.114 176.600 -0.615 0.000 1.562 170 K CA 1.523 57.261 56.287 -0.914 0.000 0.515 170 K CB -1.659 30.562 32.500 -0.464 0.000 0.682 170 K HN 0.482 nan 8.250 nan 0.000 0.843 171 N N 1.665 120.213 118.700 -0.253 0.000 2.457 171 N HA -0.048 4.692 4.740 0.000 0.000 0.180 171 N C 0.724 176.295 175.510 0.102 0.000 1.050 171 N CA 1.045 54.178 53.050 0.138 0.000 0.906 171 N CB -0.181 38.395 38.487 0.149 0.000 0.968 171 N HN 0.249 nan 8.380 nan 0.000 0.445 172 V N 2.342 122.279 119.914 0.038 0.000 2.054 172 V HA 0.095 4.215 4.120 0.000 0.000 0.243 172 V C 1.940 177.976 176.094 -0.097 0.000 1.480 172 V CA -0.158 62.145 62.300 0.005 0.000 1.440 172 V CB -0.909 30.937 31.823 0.039 0.000 1.489 172 V HN 0.276 nan 8.190 nan 0.000 0.502 173 R N 3.311 123.682 120.500 -0.215 0.000 2.127 173 R HA -0.147 4.193 4.340 0.000 0.000 0.238 173 R C -0.626 175.476 176.300 -0.330 0.000 1.134 173 R CA 1.675 57.455 56.100 -0.533 0.000 0.975 173 R CB -0.681 29.332 30.300 -0.478 0.000 0.865 173 R HN 0.484 nan 8.270 nan 0.000 0.447 174 P HA -0.102 nan 4.420 nan 0.000 0.216 174 P C 0.319 177.513 177.300 -0.177 0.000 1.153 174 P CA 1.377 64.384 63.100 -0.156 0.000 0.848 174 P CB -0.022 31.624 31.700 -0.091 0.000 0.787 175 D N -2.009 118.295 120.400 -0.161 0.000 2.144 175 D HA -0.198 4.442 4.640 0.000 0.000 0.199 175 D C 1.829 177.831 176.300 -0.497 0.000 0.984 175 D CA 1.064 54.966 54.000 -0.163 0.000 0.834 175 D CB -0.989 39.844 40.800 0.055 0.000 0.955 175 D HN 0.281 nan 8.370 nan 0.000 0.465 176 Y N 0.865 120.600 120.300 -0.942 0.000 2.114 176 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 176 Y C 2.063 177.614 175.900 -0.582 0.000 1.143 176 Y CA 1.107 58.517 58.100 -1.150 0.000 1.135 176 Y CB -0.147 37.764 38.460 -0.914 0.000 0.980 176 Y HN -0.119 nan 8.280 nan 0.000 0.499 177 L N 1.108 121.922 121.223 -0.681 0.000 2.042 177 L HA -0.229 4.111 4.340 0.000 0.000 0.210 177 L C 2.423 179.073 176.870 -0.367 0.000 1.076 177 L CA 2.157 56.602 54.840 -0.658 0.000 0.749 177 L CB -1.334 40.508 42.059 -0.363 0.000 0.893 177 L HN 0.329 nan 8.230 nan 0.000 0.432 178 K N 0.681 120.981 120.400 -0.166 0.000 2.032 178 K HA -0.149 4.171 4.320 0.000 0.000 0.209 178 K C 1.995 178.626 176.600 0.053 0.000 1.048 178 K CA 2.010 58.322 56.287 0.042 0.000 0.927 178 K CB -0.452 32.046 32.500 -0.003 0.000 0.712 178 K HN 0.193 nan 8.250 nan 0.000 0.441 179 A N 0.635 123.411 122.820 -0.073 0.000 1.930 179 A HA -0.050 4.270 4.320 0.000 0.000 0.217 179 A C 2.367 179.903 177.584 -0.081 0.000 1.175 179 A CA 1.446 53.510 52.037 0.044 0.000 0.627 179 A CB -0.658 18.455 19.000 0.189 0.000 0.815 179 A HN 0.468 nan 8.150 nan 0.000 0.443 180 I N -1.630 118.748 120.570 -0.320 0.000 2.454 180 I HA -0.256 3.914 4.170 0.000 0.000 0.254 180 I C 1.949 177.837 176.117 -0.381 0.000 1.156 180 I CA 1.052 62.106 61.300 -0.411 0.000 1.433 180 I CB -0.106 37.472 38.000 -0.704 0.000 1.082 180 I HN 0.610 nan 8.210 nan 0.000 0.432 181 W N 0.939 122.125 121.300 -0.190 0.000 2.421 181 W HA -0.176 4.484 4.660 0.000 0.000 0.270 181 W C 1.955 178.423 176.519 -0.085 0.000 1.233 181 W CA 0.917 58.209 57.345 -0.088 0.000 1.226 181 W CB -0.752 28.698 29.460 -0.016 0.000 1.121 181 W HN 0.202 nan 8.180 nan 0.000 0.579 182 N N -0.427 118.241 118.700 -0.054 0.000 2.512 182 N HA -0.079 4.661 4.740 0.000 0.000 0.183 182 N C 1.112 176.466 175.510 -0.261 0.000 1.073 182 N CA 1.337 54.236 53.050 -0.251 0.000 0.911 182 N CB -0.020 37.981 38.487 -0.811 0.000 0.964 182 N HN 0.090 nan 8.380 nan 0.000 0.447 183 V N -2.515 117.266 119.914 -0.221 0.000 3.078 183 V HA 0.367 4.488 4.120 0.000 0.000 0.344 183 V C -0.018 175.957 176.094 -0.198 0.000 1.409 183 V CA -0.546 61.648 62.300 -0.176 0.000 1.146 183 V CB -0.251 31.479 31.823 -0.154 0.000 1.126 183 V HN -0.053 nan 8.190 nan 0.000 0.513 184 I N 2.845 123.283 120.570 -0.220 0.000 2.556 184 I HA 0.219 4.389 4.170 0.000 0.000 0.284 184 I C 0.631 176.510 176.117 -0.396 0.000 1.114 184 I CA 0.563 61.615 61.300 -0.414 0.000 1.418 184 I CB 0.486 38.084 38.000 -0.670 0.000 1.394 184 I HN 0.296 nan 8.210 nan 0.000 0.552 185 N N 6.434 124.943 118.700 -0.318 0.000 3.034 185 N HA 0.029 4.769 4.740 0.000 0.000 0.265 185 N C 0.796 176.243 175.510 -0.105 0.000 1.166 185 N CA -0.244 52.725 53.050 -0.134 0.000 1.081 185 N CB 0.010 38.477 38.487 -0.034 0.000 1.378 185 N HN 0.478 nan 8.380 nan 0.000 0.520 186 W N 1.072 122.417 121.300 0.074 0.000 2.359 186 W HA -0.105 4.555 4.660 -0.000 0.000 0.275 186 W C 1.907 178.458 176.519 0.052 0.000 1.217 186 W CA 0.191 57.577 57.345 0.069 0.000 1.196 186 W CB 0.280 29.766 29.460 0.043 0.000 1.129 186 W HN 0.477 nan 8.180 nan 0.000 0.566 187 E N 0.134 120.472 120.200 0.229 0.000 2.051 187 E HA -0.251 4.099 4.350 0.000 0.000 0.192 187 E C 2.066 178.748 176.600 0.136 0.000 0.991 187 E CA 1.186 57.680 56.400 0.157 0.000 0.799 187 E CB -0.615 29.153 29.700 0.113 0.000 0.748 187 E HN 0.330 nan 8.360 nan 0.000 0.449 188 N N 0.956 119.723 118.700 0.111 0.000 2.188 188 N HA -0.125 4.615 4.740 0.000 0.000 0.184 188 N C 1.909 177.492 175.510 0.120 0.000 1.018 188 N CA 0.926 54.035 53.050 0.098 0.000 0.858 188 N CB 0.178 38.711 38.487 0.077 0.000 0.989 188 N HN -0.024 nan 8.380 nan 0.000 0.426 189 V N 0.877 120.875 119.914 0.141 0.000 2.307 189 V HA -0.156 3.964 4.120 0.000 0.000 0.245 189 V C 2.427 178.662 176.094 0.234 0.000 1.045 189 V CA 1.872 64.289 62.300 0.194 0.000 1.024 189 V CB -1.065 30.903 31.823 0.242 0.000 0.651 189 V HN 0.347 nan 8.190 nan 0.000 0.449 190 T N -0.524 114.174 114.554 0.239 0.000 2.684 190 T HA -0.268 4.082 4.350 0.000 0.000 0.267 190 T C 1.864 176.678 174.700 0.190 0.000 1.036 190 T CA 1.996 64.218 62.100 0.203 0.000 1.148 190 T CB -0.241 68.723 68.868 0.160 0.000 0.863 190 T HN 0.562 nan 8.240 nan 0.000 0.436 191 E N 0.540 120.825 120.200 0.141 0.000 2.049 191 E HA -0.168 4.182 4.350 0.000 0.000 0.198 191 E C 2.552 179.203 176.600 0.085 0.000 1.007 191 E CA 1.144 57.602 56.400 0.097 0.000 0.809 191 E CB -0.034 29.715 29.700 0.081 0.000 0.749 191 E HN 0.371 nan 8.360 nan 0.000 0.450 192 R N -0.713 119.851 120.500 0.106 0.000 2.120 192 R HA -0.183 4.157 4.340 0.000 0.000 0.234 192 R C 2.280 178.619 176.300 0.065 0.000 1.123 192 R CA 1.475 57.625 56.100 0.083 0.000 0.975 192 R CB -0.406 29.963 30.300 0.115 0.000 0.866 192 R HN 0.356 nan 8.270 nan 0.000 0.446 193 Y N 1.044 121.330 120.300 -0.025 0.000 2.070 193 Y HA -0.241 4.309 4.550 0.000 0.000 0.279 193 Y C 2.260 178.039 175.900 -0.203 0.000 1.134 193 Y CA 1.479 59.506 58.100 -0.121 0.000 1.113 193 Y CB -0.017 38.416 38.460 -0.044 0.000 0.981 193 Y HN -0.119 nan 8.280 nan 0.000 0.487 194 M N 0.387 119.919 119.600 -0.113 0.000 2.337 194 M HA -0.206 4.274 4.480 0.000 0.000 0.261 194 M C 2.312 178.483 176.300 -0.214 0.000 1.067 194 M CA 1.492 56.670 55.300 -0.204 0.000 1.074 194 M CB -1.768 30.819 32.600 -0.022 0.000 1.395 194 M HN 0.560 nan 8.290 nan 0.000 0.431 195 A N -0.225 122.502 122.820 -0.155 0.000 1.969 195 A HA -0.130 4.190 4.320 0.000 0.000 0.218 195 A C 2.193 179.679 177.584 -0.163 0.000 1.169 195 A CA 1.627 53.593 52.037 -0.118 0.000 0.635 195 A CB -0.774 18.191 19.000 -0.059 0.000 0.810 195 A HN 0.722 nan 8.150 nan 0.000 0.445 196 C N -2.789 116.345 119.300 -0.276 0.000 2.906 196 C HA 0.482 4.942 4.460 0.000 0.000 0.274 196 C C 1.497 176.256 174.990 -0.384 0.000 1.257 196 C CA -0.209 58.652 59.018 -0.261 0.000 1.695 196 C CB -1.124 26.507 27.740 -0.181 0.000 1.958 196 C HN 0.445 nan 8.230 nan 0.000 0.619 197 K N 1.888 121.976 120.400 -0.520 0.000 2.446 197 K HA 0.089 4.409 4.320 0.000 0.000 0.203 197 K C 0.944 177.409 176.600 -0.225 0.000 1.027 197 K CA -0.079 55.925 56.287 -0.472 0.000 1.166 197 K CB 0.161 32.222 32.500 -0.732 0.000 0.869 197 K HN 0.555 nan 8.250 nan 0.000 0.504 198 K N 0.000 120.302 120.400 -0.163 0.000 2.780 198 K HA 0.000 4.320 4.320 0.000 0.000 0.191 198 K CA 0.000 56.231 56.287 -0.094 0.000 0.838 198 K CB 0.000 32.455 32.500 -0.076 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543