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 1n0n_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKV 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 0.000 176.505 176.600 -0.158 0.000 0.988 1 K CA 0.000 56.204 56.287 -0.138 0.000 0.838 1 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 2 H N 0.854 119.933 119.070 0.014 0.000 2.771 2 H HA 0.371 4.927 4.556 0.000 0.000 0.364 2 H C 0.141 175.443 175.328 -0.044 0.000 1.133 2 H CA 0.502 56.562 56.048 0.020 0.000 1.423 2 H CB 1.278 31.024 29.762 -0.026 0.000 1.425 2 H HN 0.681 nan 8.280 nan 0.000 0.606 3 S N 1.726 117.492 115.700 0.109 0.000 2.595 3 S HA 0.321 4.791 4.470 0.000 0.000 0.281 3 S C -0.725 173.882 174.600 0.012 0.000 1.117 3 S CA -1.125 57.087 58.200 0.020 0.000 0.873 3 S CB 2.036 65.258 63.200 0.035 0.000 1.108 3 S HN 0.373 nan 8.310 nan 0.000 0.477 4 L N 3.556 124.731 121.223 -0.081 0.000 2.433 4 L HA 0.439 4.779 4.340 0.000 0.000 0.275 4 L C -2.074 174.802 176.870 0.009 0.000 1.128 4 L CA -1.197 53.552 54.840 -0.152 0.000 0.875 4 L CB -0.053 41.845 42.059 -0.268 0.000 1.171 4 L HN 0.578 nan 8.230 nan 0.000 0.463 5 P HA 0.154 nan 4.420 nan 0.000 0.275 5 P C -0.996 176.409 177.300 0.174 0.000 1.228 5 P CA -0.458 62.747 63.100 0.176 0.000 0.786 5 P CB 0.757 32.620 31.700 0.271 0.000 0.927 6 D N 0.971 121.403 120.400 0.054 0.000 2.362 6 D HA 0.169 4.809 4.640 0.000 0.000 0.242 6 D C 0.363 176.508 176.300 -0.258 0.000 1.132 6 D CA -0.010 53.946 54.000 -0.074 0.000 0.907 6 D CB 0.364 41.097 40.800 -0.111 0.000 1.195 6 D HN 0.141 nan 8.370 nan 0.000 0.429 7 L N 2.641 123.492 121.223 -0.620 0.000 2.417 7 L HA 0.193 4.533 4.340 0.000 0.000 0.268 7 L C -1.384 175.069 176.870 -0.695 0.000 1.158 7 L CA -1.057 53.269 54.840 -0.856 0.000 0.819 7 L CB 0.468 41.834 42.059 -1.154 0.000 1.112 7 L HN 0.301 nan 8.230 nan 0.000 0.458 8 P HA 0.060 nan 4.420 nan 0.000 0.245 8 P C -1.619 175.451 177.300 -0.382 0.000 1.212 8 P CA 0.612 63.438 63.100 -0.457 0.000 0.774 8 P CB 0.042 31.616 31.700 -0.211 0.000 0.999 9 Y N -4.394 115.817 120.300 -0.149 0.000 2.764 9 Y HA 0.488 5.038 4.550 0.000 0.000 0.331 9 Y C -0.525 175.239 175.900 -0.227 0.000 1.280 9 Y CA -1.729 56.288 58.100 -0.138 0.000 1.065 9 Y CB 0.149 38.562 38.460 -0.079 0.000 1.319 9 Y HN -0.373 nan 8.280 nan 0.000 0.453 10 D N 0.159 120.583 120.400 0.040 0.000 2.344 10 D HA 0.033 4.673 4.640 0.000 0.000 0.244 10 D C 0.312 176.625 176.300 0.022 0.000 1.134 10 D CA 0.065 54.005 54.000 -0.100 0.000 0.930 10 D CB 0.770 41.546 40.800 -0.040 0.000 1.175 10 D HN 0.644 nan 8.370 nan 0.000 0.437 11 Y N 0.527 120.839 120.300 0.021 0.000 2.315 11 Y HA -0.040 4.510 4.550 0.000 0.000 0.288 11 Y C 2.367 178.304 175.900 0.062 0.000 1.154 11 Y CA 1.020 59.140 58.100 0.034 0.000 1.229 11 Y CB -0.276 38.188 38.460 0.007 0.000 0.980 11 Y HN 0.484 nan 8.280 nan 0.000 0.540 12 G N -1.589 107.325 108.800 0.190 0.000 3.337 12 G HA2 0.272 4.232 3.960 0.000 0.000 0.246 12 G HA3 0.272 4.232 3.960 0.000 0.000 0.246 12 G C 1.563 176.510 174.900 0.077 0.000 1.131 12 G CA 0.404 45.575 45.100 0.120 0.000 0.773 12 G HN 0.362 nan 8.290 nan 0.000 0.544 13 A N 0.286 123.154 122.820 0.080 0.000 2.168 13 A HA 0.254 4.574 4.320 0.000 0.000 0.215 13 A C 1.861 179.418 177.584 -0.044 0.000 1.152 13 A CA 0.507 52.555 52.037 0.019 0.000 0.716 13 A CB -0.121 18.903 19.000 0.040 0.000 0.794 13 A HN 0.373 nan 8.150 nan 0.000 0.465 14 L N -0.192 121.017 121.223 -0.025 0.000 2.667 14 L HA 0.147 4.487 4.340 0.000 0.000 0.232 14 L C 0.041 176.954 176.870 0.071 0.000 1.138 14 L CA -0.337 54.502 54.840 -0.002 0.000 0.921 14 L CB -0.095 41.953 42.059 -0.018 0.000 1.180 14 L HN 0.245 nan 8.230 nan 0.000 0.487 15 E N 2.302 122.519 120.200 0.029 0.000 2.398 15 E HA 0.040 4.390 4.350 0.000 0.000 0.263 15 E C -1.447 175.072 176.600 -0.135 0.000 1.046 15 E CA -0.938 55.448 56.400 -0.023 0.000 0.908 15 E CB 0.937 30.631 29.700 -0.010 0.000 0.963 15 E HN 0.040 nan 8.360 nan 0.000 0.431 16 P HA 0.040 nan 4.420 nan 0.000 0.261 16 P C 0.591 177.799 177.300 -0.152 0.000 1.268 16 P CA 0.389 63.364 63.100 -0.208 0.000 0.833 16 P CB 0.325 31.906 31.700 -0.198 0.000 1.231 17 H N 0.860 120.006 119.070 0.126 0.000 2.321 17 H HA 0.096 4.652 4.556 0.000 0.000 0.300 17 H C 1.018 176.525 175.328 0.299 0.000 1.087 17 H CA 0.984 57.151 56.048 0.197 0.000 1.319 17 H CB 0.026 29.857 29.762 0.115 0.000 1.379 17 H HN 0.228 nan 8.280 nan 0.000 0.501 18 I N 2.750 123.513 120.570 0.323 0.000 2.468 18 I HA 0.056 4.226 4.170 0.000 0.000 0.285 18 I C -0.280 175.958 176.117 0.202 0.000 1.039 18 I CA -1.012 60.489 61.300 0.333 0.000 1.074 18 I CB 1.707 39.920 38.000 0.355 0.000 1.228 18 I HN 0.122 nan 8.210 nan 0.000 0.436 19 N N 5.181 123.967 118.700 0.143 0.000 2.399 19 N HA 0.228 4.968 4.740 0.000 0.000 0.250 19 N C 0.970 176.540 175.510 0.100 0.000 1.272 19 N CA -0.061 53.037 53.050 0.080 0.000 0.928 19 N CB 0.885 39.383 38.487 0.018 0.000 1.158 19 N HN 0.637 nan 8.380 nan 0.000 0.463 20 A N 0.110 122.978 122.820 0.079 0.000 1.908 20 A HA -0.275 4.045 4.320 0.000 0.000 0.218 20 A C 2.074 179.679 177.584 0.035 0.000 1.181 20 A CA 1.869 53.961 52.037 0.090 0.000 0.627 20 A CB -1.110 17.941 19.000 0.085 0.000 0.818 20 A HN 0.885 nan 8.150 nan 0.000 0.445 21 Q N -0.466 119.342 119.800 0.014 0.000 2.084 21 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 21 Q C 1.992 177.988 176.000 -0.007 0.000 0.978 21 Q CA 1.690 57.481 55.803 -0.019 0.000 0.844 21 Q CB -0.236 28.493 28.738 -0.014 0.000 0.898 21 Q HN 0.729 nan 8.270 nan 0.000 0.426 22 I N 0.205 120.805 120.570 0.050 0.000 2.179 22 I HA -0.309 3.861 4.170 0.000 0.000 0.242 22 I C 2.341 178.564 176.117 0.177 0.000 1.088 22 I CA 0.850 62.211 61.300 0.101 0.000 1.357 22 I CB -0.231 37.857 38.000 0.147 0.000 1.051 22 I HN 0.359 nan 8.210 nan 0.000 0.409 23 M N -0.051 119.662 119.600 0.189 0.000 2.086 23 M HA -0.229 4.251 4.480 0.000 0.000 0.261 23 M C 2.294 178.561 176.300 -0.054 0.000 1.067 23 M CA 1.676 57.113 55.300 0.229 0.000 1.116 23 M CB -1.453 31.316 32.600 0.283 0.000 1.348 23 M HN 0.346 nan 8.290 nan 0.000 0.407 24 Q N 0.887 120.443 119.800 -0.407 0.000 2.061 24 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 24 Q C 2.084 177.823 176.000 -0.436 0.000 0.984 24 Q CA 1.613 56.798 55.803 -1.030 0.000 0.846 24 Q CB -0.343 27.940 28.738 -0.759 0.000 0.902 24 Q HN 0.540 nan 8.270 nan 0.000 0.421 25 L N -0.661 120.457 121.223 -0.176 0.000 2.056 25 L HA -0.164 4.176 4.340 0.000 0.000 0.207 25 L C 2.689 179.579 176.870 0.034 0.000 1.078 25 L CA 1.416 56.209 54.840 -0.079 0.000 0.749 25 L CB -0.694 41.334 42.059 -0.051 0.000 0.901 25 L HN 0.417 nan 8.230 nan 0.000 0.433 26 H N -1.431 117.662 119.070 0.039 0.000 2.352 26 H HA -0.259 4.297 4.556 0.000 0.000 0.299 26 H C 2.361 177.886 175.328 0.329 0.000 1.097 26 H CA 1.852 58.026 56.048 0.210 0.000 1.311 26 H CB 0.329 30.400 29.762 0.514 0.000 1.377 26 H HN 0.367 nan 8.280 nan 0.000 0.504 27 H N -0.470 118.698 119.070 0.164 0.000 2.320 27 H HA -0.028 4.528 4.556 0.000 0.000 0.309 27 H C 2.514 177.868 175.328 0.044 0.000 1.057 27 H CA 1.789 57.861 56.048 0.039 0.000 1.374 27 H CB -0.231 29.366 29.762 -0.274 0.000 1.421 27 H HN 0.246 nan 8.280 nan 0.000 0.532 28 S N -0.514 115.132 115.700 -0.090 0.000 2.481 28 S HA 0.003 4.473 4.470 0.000 0.000 0.231 28 S C 1.481 175.994 174.600 -0.145 0.000 0.996 28 S CA 0.543 58.658 58.200 -0.143 0.000 0.942 28 S CB 0.119 63.307 63.200 -0.020 0.000 0.768 28 S HN 0.274 nan 8.310 nan 0.000 0.520 29 K N 0.564 120.890 120.400 -0.123 0.000 2.309 29 K HA 0.369 4.689 4.320 0.000 0.000 0.210 29 K C 2.161 178.639 176.600 -0.204 0.000 1.114 29 K CA 0.887 57.089 56.287 -0.141 0.000 0.912 29 K CB -0.996 31.431 32.500 -0.121 0.000 1.198 29 K HN 0.270 nan 8.250 nan 0.000 0.471 30 V N 2.000 121.786 119.914 -0.213 0.000 2.244 30 V HA -0.214 3.906 4.120 0.000 0.000 0.244 30 V C 2.490 178.297 176.094 -0.478 0.000 1.042 30 V CA 1.973 64.021 62.300 -0.421 0.000 1.006 30 V CB -0.626 30.930 31.823 -0.444 0.000 0.641 30 V HN 0.347 nan 8.190 nan 0.000 0.446 31 H N 0.973 119.868 119.070 -0.293 0.000 2.321 31 H HA -0.095 4.461 4.556 0.000 0.000 0.300 31 H C 2.241 177.481 175.328 -0.147 0.000 1.087 31 H CA 1.810 57.773 56.048 -0.142 0.000 1.319 31 H CB -0.520 29.363 29.762 0.201 0.000 1.379 31 H HN 0.331 nan 8.280 nan 0.000 0.501 32 A N 1.049 123.792 122.820 -0.129 0.000 1.903 32 A HA -0.205 4.115 4.320 0.000 0.000 0.219 32 A C 2.770 180.264 177.584 -0.149 0.000 1.191 32 A CA 2.635 54.555 52.037 -0.195 0.000 0.638 32 A CB -1.367 17.512 19.000 -0.202 0.000 0.823 32 A HN 0.592 nan 8.150 nan 0.000 0.451 33 A N -1.549 121.146 122.820 -0.209 0.000 1.902 33 A HA -0.105 4.215 4.320 0.000 0.000 0.217 33 A C 2.104 179.613 177.584 -0.124 0.000 1.181 33 A CA 1.482 53.399 52.037 -0.200 0.000 0.623 33 A CB -0.875 17.949 19.000 -0.292 0.000 0.818 33 A HN 0.679 nan 8.150 nan 0.000 0.443 34 Y N -0.315 119.940 120.300 -0.075 0.000 2.165 34 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 34 Y C 2.565 178.420 175.900 -0.075 0.000 1.155 34 Y CA 0.952 59.001 58.100 -0.086 0.000 1.164 34 Y CB -0.265 38.130 38.460 -0.108 0.000 0.978 34 Y HN 0.146 nan 8.280 nan 0.000 0.513 35 V N 0.278 120.221 119.914 0.048 0.000 2.270 35 V HA -0.300 3.820 4.120 0.000 0.000 0.245 35 V C 1.843 177.898 176.094 -0.065 0.000 1.043 35 V CA 1.975 64.186 62.300 -0.149 0.000 1.014 35 V CB -0.619 31.039 31.823 -0.275 0.000 0.645 35 V HN 0.440 nan 8.190 nan 0.000 0.447 36 N N 0.794 119.468 118.700 -0.044 0.000 2.120 36 N HA -0.142 4.598 4.740 0.000 0.000 0.188 36 N C 1.680 177.205 175.510 0.024 0.000 1.024 36 N CA 1.754 54.795 53.050 -0.014 0.000 0.852 36 N CB -0.662 37.809 38.487 -0.027 0.000 1.003 36 N HN 0.622 nan 8.380 nan 0.000 0.424 37 N N 0.245 118.971 118.700 0.043 0.000 2.244 37 N HA -0.106 4.634 4.740 0.000 0.000 0.183 37 N C 1.630 177.200 175.510 0.100 0.000 1.016 37 N CA 0.275 53.375 53.050 0.084 0.000 0.866 37 N CB -0.013 38.549 38.487 0.125 0.000 0.980 37 N HN 0.086 nan 8.380 nan 0.000 0.430 38 L N 1.597 122.867 121.223 0.078 0.000 2.056 38 L HA -0.051 4.289 4.340 0.000 0.000 0.207 38 L C 1.590 178.528 176.870 0.112 0.000 1.078 38 L CA 1.667 56.547 54.840 0.067 0.000 0.749 38 L CB -0.666 41.375 42.059 -0.031 0.000 0.901 38 L HN 0.091 nan 8.230 nan 0.000 0.433 39 N N -0.250 118.519 118.700 0.114 0.000 2.104 39 N HA -0.164 4.576 4.740 0.000 0.000 0.190 39 N C 1.910 177.486 175.510 0.109 0.000 1.024 39 N CA 1.802 54.934 53.050 0.137 0.000 0.853 39 N CB -0.497 38.045 38.487 0.091 0.000 1.008 39 N HN 0.311 nan 8.380 nan 0.000 0.424 40 V N 1.266 121.232 119.914 0.088 0.000 2.343 40 V HA -0.209 3.911 4.120 0.000 0.000 0.247 40 V C 2.220 178.376 176.094 0.103 0.000 1.051 40 V CA 1.824 64.172 62.300 0.079 0.000 1.036 40 V CB -0.939 30.923 31.823 0.065 0.000 0.654 40 V HN 0.361 nan 8.190 nan 0.000 0.451 41 T N -0.688 113.946 114.554 0.134 0.000 2.746 41 T HA -0.198 4.152 4.350 0.000 0.000 0.267 41 T C 1.818 176.685 174.700 0.279 0.000 1.039 41 T CA 1.562 63.774 62.100 0.187 0.000 1.142 41 T CB -0.232 68.767 68.868 0.218 0.000 0.866 41 T HN 0.564 nan 8.240 nan 0.000 0.444 42 E N 0.510 120.856 120.200 0.244 0.000 2.077 42 E HA -0.181 4.169 4.350 0.000 0.000 0.193 42 E C 2.334 179.064 176.600 0.218 0.000 0.989 42 E CA 1.058 57.611 56.400 0.254 0.000 0.800 42 E CB -0.091 29.726 29.700 0.194 0.000 0.746 42 E HN 0.391 nan 8.360 nan 0.000 0.452 43 E N 1.239 121.526 120.200 0.145 0.000 2.110 43 E HA -0.175 4.175 4.350 0.000 0.000 0.193 43 E C 1.628 178.278 176.600 0.084 0.000 0.988 43 E CA 1.342 57.801 56.400 0.098 0.000 0.804 43 E CB 0.093 29.833 29.700 0.066 0.000 0.745 43 E HN 0.065 nan 8.360 nan 0.000 0.458 44 K N -1.133 119.309 120.400 0.071 0.000 2.211 44 K HA -0.133 4.187 4.320 0.000 0.000 0.203 44 K C 1.871 178.434 176.600 -0.062 0.000 1.050 44 K CA 0.955 57.238 56.287 -0.007 0.000 0.945 44 K CB -0.173 32.300 32.500 -0.046 0.000 0.732 44 K HN 0.206 nan 8.250 nan 0.000 0.451 45 Y N 1.285 121.607 120.300 0.037 0.000 2.163 45 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 45 Y C 2.681 178.599 175.900 0.029 0.000 1.136 45 Y CA 1.474 59.595 58.100 0.035 0.000 1.147 45 Y CB -0.110 38.375 38.460 0.042 0.000 0.987 45 Y HN 0.035 nan 8.280 nan 0.000 0.509 46 Q N 0.751 120.672 119.800 0.201 0.000 2.119 46 Q HA -0.212 4.128 4.340 0.000 0.000 0.201 46 Q C 2.104 178.147 176.000 0.072 0.000 0.972 46 Q CA 2.054 57.931 55.803 0.124 0.000 0.847 46 Q CB -0.298 28.496 28.738 0.093 0.000 0.903 46 Q HN 0.619 nan 8.270 nan 0.000 0.433 47 E N -0.968 119.260 120.200 0.046 0.000 2.047 47 E HA -0.162 4.188 4.350 0.000 0.000 0.191 47 E C 1.748 178.352 176.600 0.007 0.000 0.987 47 E CA 1.091 57.502 56.400 0.019 0.000 0.799 47 E CB -0.284 29.419 29.700 0.005 0.000 0.752 47 E HN 0.392 nan 8.360 nan 0.000 0.449 48 A N 0.939 123.750 122.820 -0.016 0.000 1.933 48 A HA -0.142 4.178 4.320 0.000 0.000 0.218 48 A C 2.135 179.727 177.584 0.013 0.000 1.175 48 A CA 1.223 53.241 52.037 -0.032 0.000 0.628 48 A CB -0.625 18.306 19.000 -0.115 0.000 0.814 48 A HN 0.391 nan 8.150 nan 0.000 0.444 49 L N -0.271 120.984 121.223 0.054 0.000 2.027 49 L HA -0.026 4.314 4.340 0.000 0.000 0.206 49 L C 2.762 179.659 176.870 0.045 0.000 1.074 49 L CA 2.065 56.948 54.840 0.072 0.000 0.745 49 L CB -0.918 41.207 42.059 0.110 0.000 0.898 49 L HN 0.353 nan 8.230 nan 0.000 0.433 50 A N -0.448 122.396 122.820 0.039 0.000 1.940 50 A HA -0.223 4.097 4.320 0.000 0.000 0.219 50 A C 2.081 179.677 177.584 0.020 0.000 1.176 50 A CA 1.935 53.988 52.037 0.028 0.000 0.631 50 A CB -0.508 18.507 19.000 0.025 0.000 0.814 50 A HN 0.586 nan 8.150 nan 0.000 0.446 51 K N -1.341 119.068 120.400 0.015 0.000 2.426 51 K HA 0.269 4.589 4.320 0.000 0.000 0.193 51 K C 0.983 177.590 176.600 0.010 0.000 1.028 51 K CA 0.489 56.781 56.287 0.009 0.000 1.047 51 K CB -0.092 32.410 32.500 0.003 0.000 0.821 51 K HN 0.683 nan 8.250 nan 0.000 0.513 52 G N 3.145 111.955 108.800 0.016 0.000 2.221 52 G HA2 -0.239 3.721 3.960 0.000 0.000 0.265 52 G HA3 -0.239 3.721 3.960 0.000 0.000 0.265 52 G C -0.546 174.362 174.900 0.013 0.000 1.041 52 G CA 0.332 45.443 45.100 0.018 0.000 0.807 52 G HN 0.417 nan 8.290 nan 0.000 0.502 53 D N 0.429 120.833 120.400 0.007 0.000 2.483 53 D HA 0.400 5.040 4.640 0.000 0.000 0.220 53 D C 1.717 178.016 176.300 -0.001 0.000 1.173 53 D CA -0.080 53.918 54.000 -0.003 0.000 0.964 53 D CB 0.699 41.489 40.800 -0.016 0.000 1.046 53 D HN 0.058 nan 8.370 nan 0.000 0.517 54 V N 3.058 122.978 119.914 0.009 0.000 2.407 54 V HA -0.228 3.892 4.120 0.000 0.000 0.248 54 V C 2.479 178.579 176.094 0.009 0.000 1.055 54 V CA 1.718 64.028 62.300 0.018 0.000 1.049 54 V CB -0.668 31.167 31.823 0.020 0.000 0.662 54 V HN 0.503 nan 8.190 nan 0.000 0.455 55 T N 0.460 115.014 114.554 -0.000 0.000 2.684 55 T HA -0.181 4.169 4.350 0.000 0.000 0.267 55 T C 2.092 176.780 174.700 -0.021 0.000 1.036 55 T CA 1.791 63.888 62.100 -0.005 0.000 1.148 55 T CB -0.429 68.436 68.868 -0.006 0.000 0.863 55 T HN 0.589 nan 8.240 nan 0.000 0.436 56 A N 1.218 124.014 122.820 -0.040 0.000 1.902 56 A HA -0.178 4.142 4.320 0.000 0.000 0.217 56 A C 2.262 179.764 177.584 -0.135 0.000 1.181 56 A CA 1.663 53.651 52.037 -0.081 0.000 0.623 56 A CB -0.693 18.254 19.000 -0.089 0.000 0.818 56 A HN 0.565 nan 8.150 nan 0.000 0.443 57 Q N -0.592 119.147 119.800 -0.102 0.000 2.096 57 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 57 Q C 2.018 178.034 176.000 0.028 0.000 0.982 57 Q CA 1.641 57.396 55.803 -0.080 0.000 0.850 57 Q CB -0.326 28.468 28.738 0.093 0.000 0.901 57 Q HN 0.751 nan 8.270 nan 0.000 0.422 58 I N 0.260 120.850 120.570 0.033 0.000 2.315 58 I HA -0.215 3.955 4.170 0.000 0.000 0.248 58 I C 2.298 178.439 176.117 0.040 0.000 1.117 58 I CA 0.745 62.078 61.300 0.056 0.000 1.404 58 I CB -0.308 37.715 38.000 0.038 0.000 1.071 58 I HN 0.150 nan 8.210 nan 0.000 0.419 59 A N 0.600 123.419 122.820 -0.001 0.000 2.015 59 A HA -0.088 4.232 4.320 0.000 0.000 0.219 59 A C 2.156 179.740 177.584 -0.000 0.000 1.163 59 A CA 1.204 53.238 52.037 -0.005 0.000 0.646 59 A CB -0.594 18.391 19.000 -0.024 0.000 0.806 59 A HN 0.421 nan 8.150 nan 0.000 0.448 60 L N -0.785 120.414 121.223 -0.039 0.000 2.558 60 L HA -0.064 4.276 4.340 0.000 0.000 0.225 60 L C 2.471 179.469 176.870 0.213 0.000 1.128 60 L CA 0.219 55.048 54.840 -0.018 0.000 0.868 60 L CB -0.277 41.531 42.059 -0.418 0.000 1.006 60 L HN 0.455 nan 8.230 nan 0.000 0.454 61 Q N 0.377 120.308 119.800 0.219 0.000 2.061 61 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 61 Q C -0.396 175.707 176.000 0.173 0.000 0.984 61 Q CA 1.643 57.583 55.803 0.229 0.000 0.846 61 Q CB -1.083 27.748 28.738 0.155 0.000 0.902 61 Q HN 0.425 nan 8.270 nan 0.000 0.421 62 P HA -0.174 nan 4.420 nan 0.000 0.215 62 P C 0.889 178.304 177.300 0.192 0.000 1.153 62 P CA 1.907 65.081 63.100 0.124 0.000 0.853 62 P CB -0.099 31.640 31.700 0.066 0.000 0.788 63 A N -0.431 122.505 122.820 0.195 0.000 1.930 63 A HA -0.151 4.169 4.320 0.000 0.000 0.217 63 A C 2.138 179.874 177.584 0.254 0.000 1.175 63 A CA 1.171 53.357 52.037 0.249 0.000 0.627 63 A CB -1.589 17.529 19.000 0.197 0.000 0.815 63 A HN 0.126 nan 8.150 nan 0.000 0.443 64 L N -0.201 121.167 121.223 0.242 0.000 2.044 64 L HA -0.099 4.241 4.340 0.000 0.000 0.205 64 L C 2.284 179.213 176.870 0.098 0.000 1.075 64 L CA 2.613 57.554 54.840 0.169 0.000 0.747 64 L CB -0.862 41.283 42.059 0.144 0.000 0.903 64 L HN 0.556 nan 8.230 nan 0.000 0.435 65 K N -0.920 119.553 120.400 0.121 0.000 2.057 65 K HA -0.244 4.076 4.320 0.000 0.000 0.206 65 K C 2.226 178.904 176.600 0.130 0.000 1.050 65 K CA 1.569 57.911 56.287 0.091 0.000 0.935 65 K CB -0.394 32.168 32.500 0.104 0.000 0.715 65 K HN 0.224 nan 8.250 nan 0.000 0.439 66 F N 1.449 121.423 119.950 0.040 0.000 2.051 66 F HA -0.204 4.323 4.527 0.000 0.000 0.296 66 F C 1.557 177.321 175.800 -0.060 0.000 1.122 66 F CA 2.085 60.110 58.000 0.042 0.000 1.201 66 F CB -0.110 38.966 39.000 0.127 0.000 0.978 66 F HN 0.157 nan 8.300 nan 0.000 0.472 67 N N -0.279 118.410 118.700 -0.018 0.000 2.250 67 N HA -0.028 4.712 4.740 0.000 0.000 0.181 67 N C 1.941 177.373 175.510 -0.131 0.000 1.017 67 N CA 0.940 53.924 53.050 -0.110 0.000 0.866 67 N CB -0.567 37.992 38.487 0.120 0.000 0.985 67 N HN 0.387 nan 8.380 nan 0.000 0.429 68 G N 0.239 108.993 108.800 -0.076 0.000 2.404 68 G HA2 -0.162 3.798 3.960 0.000 0.000 0.215 68 G HA3 -0.162 3.798 3.960 0.000 0.000 0.215 68 G C 1.565 176.380 174.900 -0.142 0.000 1.174 68 G CA 0.861 45.903 45.100 -0.097 0.000 0.780 68 G HN 0.380 nan 8.290 nan 0.000 0.537 69 G N 0.820 109.517 108.800 -0.172 0.000 2.422 69 G HA2 0.054 4.014 3.960 0.000 0.000 0.218 69 G HA3 0.054 4.014 3.960 0.000 0.000 0.218 69 G C 1.786 176.485 174.900 -0.335 0.000 1.146 69 G CA 1.365 46.331 45.100 -0.223 0.000 0.769 69 G HN 0.591 nan 8.290 nan 0.000 0.547 70 G N -0.021 108.465 108.800 -0.524 0.000 2.440 70 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 70 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 70 G C 1.645 176.403 174.900 -0.237 0.000 1.154 70 G CA 1.473 46.111 45.100 -0.770 0.000 0.767 70 G HN 0.541 nan 8.290 nan 0.000 0.552 71 H N 0.771 119.706 119.070 -0.225 0.000 2.326 71 H HA 0.119 4.675 4.556 0.000 0.000 0.301 71 H C 2.523 177.801 175.328 -0.083 0.000 1.081 71 H CA 1.259 57.301 56.048 -0.010 0.000 1.334 71 H CB -0.314 29.469 29.762 0.034 0.000 1.385 71 H HN 0.333 nan 8.280 nan 0.000 0.504 72 I N 0.301 120.729 120.570 -0.236 0.000 2.127 72 I HA -0.324 3.846 4.170 0.000 0.000 0.241 72 I C 2.069 177.986 176.117 -0.334 0.000 1.075 72 I CA 1.412 62.524 61.300 -0.313 0.000 1.334 72 I CB -0.337 37.495 38.000 -0.280 0.000 1.040 72 I HN 0.304 nan 8.210 nan 0.000 0.405 73 N N 0.359 118.793 118.700 -0.443 0.000 2.069 73 N HA -0.207 4.533 4.740 0.000 0.000 0.191 73 N C 1.847 176.935 175.510 -0.703 0.000 1.031 73 N CA 1.701 54.310 53.050 -0.736 0.000 0.852 73 N CB -0.786 36.900 38.487 -1.335 0.000 1.018 73 N HN 0.472 nan 8.380 nan 0.000 0.423 74 H N 0.050 118.798 119.070 -0.535 0.000 2.423 74 H HA 0.151 4.707 4.556 0.000 0.000 0.297 74 H C 2.151 177.053 175.328 -0.711 0.000 1.075 74 H CA 1.245 56.866 56.048 -0.712 0.000 1.342 74 H CB -0.061 29.134 29.762 -0.945 0.000 1.395 74 H HN 0.112 nan 8.280 nan 0.000 0.530 75 S N -0.010 115.581 115.700 -0.183 0.000 2.368 75 S HA -0.123 4.347 4.470 0.000 0.000 0.225 75 S C 2.174 176.793 174.600 0.031 0.000 1.030 75 S CA 1.207 59.466 58.200 0.097 0.000 0.999 75 S CB -0.173 63.037 63.200 0.018 0.000 0.844 75 S HN 0.298 nan 8.310 nan 0.000 0.459 76 I N 0.261 120.809 120.570 -0.037 0.000 2.202 76 I HA -0.156 4.014 4.170 0.000 0.000 0.242 76 I C 2.124 178.307 176.117 0.109 0.000 1.091 76 I CA 1.054 62.392 61.300 0.063 0.000 1.368 76 I CB -0.352 37.727 38.000 0.131 0.000 1.058 76 I HN 0.195 nan 8.210 nan 0.000 0.410 77 F N 1.232 121.073 119.950 -0.182 0.000 2.091 77 F HA -0.267 4.260 4.527 0.000 0.000 0.299 77 F C 2.127 177.929 175.800 0.003 0.000 1.103 77 F CA 1.524 59.423 58.000 -0.169 0.000 1.228 77 F CB -0.782 38.032 39.000 -0.311 0.000 0.984 77 F HN 0.063 nan 8.300 nan 0.000 0.477 78 W N 0.057 121.456 121.300 0.164 0.000 2.342 78 W HA -0.237 4.423 4.660 0.000 0.000 0.297 78 W C 2.687 179.250 176.519 0.073 0.000 1.213 78 W CA 1.268 58.660 57.345 0.079 0.000 1.251 78 W CB -1.298 28.225 29.460 0.106 0.000 1.136 78 W HN 0.118 nan 8.180 nan 0.000 0.526 79 T N -2.545 112.168 114.554 0.265 0.000 2.995 79 T HA -0.096 4.255 4.350 0.000 0.000 0.269 79 T C 1.131 175.893 174.700 0.103 0.000 1.091 79 T CA 1.310 63.515 62.100 0.176 0.000 1.128 79 T CB -0.739 68.211 68.868 0.136 0.000 0.891 79 T HN 0.269 nan 8.240 nan 0.000 0.492 80 N N 0.357 119.081 118.700 0.041 0.000 2.515 80 N HA 0.241 4.981 4.740 0.000 0.000 0.185 80 N C -0.210 175.209 175.510 -0.151 0.000 1.109 80 N CA 0.026 53.040 53.050 -0.060 0.000 0.903 80 N CB -0.018 38.434 38.487 -0.058 0.000 0.969 80 N HN 0.433 nan 8.380 nan 0.000 0.450 81 L N -0.734 120.435 121.223 -0.089 0.000 2.319 81 L HA 0.572 4.912 4.340 0.000 0.000 0.267 81 L C -0.251 176.559 176.870 -0.100 0.000 1.011 81 L CA -0.730 54.016 54.840 -0.157 0.000 0.818 81 L CB 2.042 43.964 42.059 -0.229 0.000 1.316 81 L HN -0.223 nan 8.230 nan 0.000 0.432 82 S N 0.151 115.716 115.700 -0.225 0.000 2.543 82 S HA 0.447 4.917 4.470 0.000 0.000 0.274 82 S C -2.382 172.083 174.600 -0.226 0.000 1.149 82 S CA -0.894 57.178 58.200 -0.214 0.000 0.866 82 S CB 1.994 65.175 63.200 -0.032 0.000 1.111 82 S HN 0.400 nan 8.310 nan 0.000 0.457 83 P HA -0.054 nan 4.420 nan 0.000 0.218 83 P C 0.388 177.674 177.300 -0.024 0.000 1.149 83 P CA 1.181 64.214 63.100 -0.112 0.000 0.817 83 P CB -0.392 31.264 31.700 -0.074 0.000 0.785 84 N N -0.294 118.401 118.700 -0.009 0.000 2.327 84 N HA 0.141 4.881 4.740 0.000 0.000 0.231 84 N C 0.786 176.319 175.510 0.039 0.000 1.130 84 N CA -0.389 52.676 53.050 0.026 0.000 0.845 84 N CB -0.693 37.816 38.487 0.035 0.000 1.073 84 N HN -0.057 nan 8.380 nan 0.000 0.496 85 G N -1.086 107.724 108.800 0.017 0.000 2.508 85 G HA2 0.597 4.557 3.960 0.000 0.000 0.278 85 G HA3 0.597 4.557 3.960 0.000 0.000 0.278 85 G C 0.348 175.309 174.900 0.102 0.000 1.389 85 G CA -0.028 45.097 45.100 0.041 0.000 1.050 85 G HN 0.663 nan 8.290 nan 0.000 0.522 86 G N -2.768 106.146 108.800 0.191 0.000 2.610 86 G HA2 0.505 4.465 3.960 0.000 0.000 0.304 86 G HA3 0.505 4.465 3.960 0.000 0.000 0.304 86 G C 0.841 175.961 174.900 0.367 0.000 1.309 86 G CA 0.431 45.696 45.100 0.276 0.000 0.906 86 G HN 2.764 nan 8.290 nan 0.000 0.521 87 G N -0.899 108.058 108.800 0.261 0.000 2.552 87 G HA2 0.211 4.171 3.960 0.000 0.000 0.265 87 G HA3 0.211 4.171 3.960 0.000 0.000 0.265 87 G C -0.089 174.785 174.900 -0.044 0.000 1.234 87 G CA 1.272 46.440 45.100 0.112 0.000 0.944 87 G HN 1.779 nan 8.290 nan 0.000 0.568 88 E N 0.901 120.857 120.200 -0.406 0.000 2.369 88 E HA 0.589 4.939 4.350 0.000 0.000 0.270 88 E C -2.484 173.575 176.600 -0.901 0.000 0.909 88 E CA -1.720 53.994 56.400 -1.144 0.000 0.775 88 E CB 2.792 31.686 29.700 -1.344 0.000 1.270 88 E HN 0.521 nan 8.360 nan 0.000 0.445 89 P HA 0.285 nan 4.420 nan 0.000 0.277 89 P C -0.970 176.086 177.300 -0.407 0.000 1.271 89 P CA -0.445 62.336 63.100 -0.532 0.000 0.795 89 P CB 1.064 32.468 31.700 -0.493 0.000 1.101 90 K N -1.402 118.869 120.400 -0.216 0.000 2.263 90 K HA 0.629 4.949 4.320 0.000 0.000 0.249 90 K C 0.483 177.014 176.600 -0.114 0.000 1.076 90 K CA 0.120 56.307 56.287 -0.167 0.000 0.884 90 K CB 0.297 32.731 32.500 -0.110 0.000 1.394 90 K HN 0.758 nan 8.250 nan 0.000 0.476 91 G N 0.794 109.545 108.800 -0.082 0.000 2.594 91 G HA2 -0.371 3.589 3.960 0.000 0.000 0.297 91 G HA3 -0.371 3.589 3.960 0.000 0.000 0.297 91 G C 0.830 175.701 174.900 -0.047 0.000 1.273 91 G CA 0.839 45.912 45.100 -0.045 0.000 0.974 91 G HN 0.649 nan 8.290 nan 0.000 0.552 92 E N -0.478 119.724 120.200 0.004 0.000 2.070 92 E HA -0.159 4.191 4.350 0.000 0.000 0.197 92 E C 2.643 179.174 176.600 -0.115 0.000 1.004 92 E CA 1.326 57.751 56.400 0.041 0.000 0.805 92 E CB -0.142 29.683 29.700 0.207 0.000 0.744 92 E HN 0.411 nan 8.360 nan 0.000 0.451 93 L N 0.853 121.924 121.223 -0.253 0.000 2.012 93 L HA -0.221 4.119 4.340 0.000 0.000 0.210 93 L C 2.581 179.231 176.870 -0.366 0.000 1.073 93 L CA 1.033 55.521 54.840 -0.586 0.000 0.748 93 L CB -0.192 41.652 42.059 -0.359 0.000 0.891 93 L HN 0.207 nan 8.230 nan 0.000 0.431 94 L N 0.293 121.359 121.223 -0.263 0.000 2.046 94 L HA -0.255 4.085 4.340 0.000 0.000 0.208 94 L C 2.412 179.193 176.870 -0.149 0.000 1.077 94 L CA 2.110 56.803 54.840 -0.245 0.000 0.747 94 L CB -0.573 41.329 42.059 -0.261 0.000 0.896 94 L HN 0.340 nan 8.230 nan 0.000 0.432 95 E N -0.720 119.413 120.200 -0.112 0.000 2.106 95 E HA -0.204 4.146 4.350 0.000 0.000 0.192 95 E C 2.096 178.673 176.600 -0.039 0.000 0.984 95 E CA 1.121 57.487 56.400 -0.056 0.000 0.806 95 E CB -0.172 29.513 29.700 -0.025 0.000 0.750 95 E HN 0.593 nan 8.360 nan 0.000 0.458 96 A N 0.940 123.720 122.820 -0.066 0.000 1.902 96 A HA -0.150 4.170 4.320 0.000 0.000 0.217 96 A C 2.185 179.756 177.584 -0.020 0.000 1.181 96 A CA 1.327 53.351 52.037 -0.022 0.000 0.623 96 A CB -0.623 18.354 19.000 -0.039 0.000 0.818 96 A HN 0.354 nan 8.150 nan 0.000 0.443 97 I N -0.498 120.053 120.570 -0.031 0.000 2.208 97 I HA -0.296 3.874 4.170 0.000 0.000 0.245 97 I C 2.480 178.695 176.117 0.164 0.000 1.097 97 I CA 1.679 63.053 61.300 0.122 0.000 1.363 97 I CB -0.271 37.709 38.000 -0.033 0.000 1.051 97 I HN 0.315 nan 8.210 nan 0.000 0.413 98 K N 0.261 120.698 120.400 0.062 0.000 2.057 98 K HA -0.199 4.121 4.320 0.000 0.000 0.207 98 K C 2.275 178.888 176.600 0.022 0.000 1.049 98 K CA 1.197 57.518 56.287 0.057 0.000 0.931 98 K CB -0.221 32.289 32.500 0.016 0.000 0.714 98 K HN 0.219 nan 8.250 nan 0.000 0.440 99 R N 1.095 121.587 120.500 -0.012 0.000 2.081 99 R HA -0.149 4.191 4.340 0.000 0.000 0.235 99 R C 1.131 177.361 176.300 -0.116 0.000 1.131 99 R CA 1.977 58.053 56.100 -0.040 0.000 0.960 99 R CB 0.053 30.341 30.300 -0.019 0.000 0.856 99 R HN 0.135 nan 8.270 nan 0.000 0.436 100 D N -1.072 119.191 120.400 -0.230 0.000 2.305 100 D HA -0.036 4.604 4.640 0.000 0.000 0.206 100 D C 0.762 176.612 176.300 -0.750 0.000 0.974 100 D CA 0.931 54.596 54.000 -0.559 0.000 0.871 100 D CB 0.256 40.562 40.800 -0.822 0.000 0.947 100 D HN 0.298 nan 8.370 nan 0.000 0.516 101 F N -1.040 118.923 119.950 0.022 0.000 2.746 101 F HA 0.342 4.869 4.527 0.000 0.000 0.320 101 F C 1.849 177.668 175.800 0.032 0.000 1.097 101 F CA 0.015 58.044 58.000 0.049 0.000 1.195 101 F CB 1.288 40.368 39.000 0.134 0.000 1.056 101 F HN 0.016 nan 8.300 nan 0.000 0.562 102 G N 0.855 109.729 108.800 0.123 0.000 2.527 102 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 102 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 102 G C 0.280 175.231 174.900 0.085 0.000 1.177 102 G CA 0.166 45.314 45.100 0.080 0.000 0.695 102 G HN 0.827 nan 8.290 nan 0.000 0.517 103 S N -1.467 114.311 115.700 0.129 0.000 2.595 103 S HA 0.606 5.076 4.470 0.000 0.000 0.270 103 S C 0.261 174.962 174.600 0.169 0.000 1.145 103 S CA 0.423 58.692 58.200 0.114 0.000 0.825 103 S CB 0.925 64.163 63.200 0.064 0.000 1.107 103 S HN 1.319 nan 8.310 nan 0.000 0.461 104 F N 1.760 121.704 119.950 -0.011 0.000 2.126 104 F HA -0.010 4.518 4.527 0.000 0.000 0.299 104 F C 1.906 177.688 175.800 -0.030 0.000 1.096 104 F CA 2.323 60.310 58.000 -0.020 0.000 1.255 104 F CB -0.576 38.341 39.000 -0.138 0.000 0.997 104 F HN 0.899 nan 8.300 nan 0.000 0.479 105 D N -0.351 119.974 120.400 -0.124 0.000 2.144 105 D HA -0.181 4.459 4.640 0.000 0.000 0.199 105 D C 2.140 178.266 176.300 -0.290 0.000 0.984 105 D CA 1.459 55.287 54.000 -0.287 0.000 0.834 105 D CB -0.044 40.671 40.800 -0.140 0.000 0.955 105 D HN 0.259 nan 8.370 nan 0.000 0.465 106 K N -0.759 119.563 120.400 -0.130 0.000 2.097 106 K HA -0.116 4.204 4.320 0.000 0.000 0.205 106 K C 2.003 178.512 176.600 -0.152 0.000 1.050 106 K CA 0.916 57.150 56.287 -0.090 0.000 0.938 106 K CB -0.311 32.207 32.500 0.030 0.000 0.718 106 K HN 0.234 nan 8.250 nan 0.000 0.442 107 F N 2.525 122.306 119.950 -0.282 0.000 2.102 107 F HA -0.197 4.330 4.527 0.000 0.000 0.298 107 F C 1.732 177.219 175.800 -0.522 0.000 1.105 107 F CA 1.564 59.263 58.000 -0.502 0.000 1.239 107 F CB -0.157 38.543 39.000 -0.500 0.000 0.991 107 F HN -0.199 nan 8.300 nan 0.000 0.474 108 K N 0.328 119.991 120.400 -1.228 0.000 2.063 108 K HA -0.250 4.070 4.320 0.000 0.000 0.208 108 K C 2.189 178.329 176.600 -0.767 0.000 1.048 108 K CA 1.861 57.283 56.287 -1.441 0.000 0.928 108 K CB -0.440 31.077 32.500 -1.639 0.000 0.713 108 K HN 0.549 nan 8.250 nan 0.000 0.442 109 E N 1.317 121.199 120.200 -0.530 0.000 2.077 109 E HA -0.233 4.117 4.350 0.000 0.000 0.193 109 E C 1.477 177.934 176.600 -0.237 0.000 0.989 109 E CA 1.416 57.637 56.400 -0.300 0.000 0.800 109 E CB 0.154 29.729 29.700 -0.210 0.000 0.746 109 E HN 0.199 nan 8.360 nan 0.000 0.452 110 K N 0.055 120.289 120.400 -0.277 0.000 2.057 110 K HA -0.121 4.199 4.320 0.000 0.000 0.206 110 K C 2.196 178.684 176.600 -0.188 0.000 1.050 110 K CA 1.044 57.223 56.287 -0.180 0.000 0.935 110 K CB -0.144 32.280 32.500 -0.127 0.000 0.715 110 K HN 0.137 nan 8.250 nan 0.000 0.439 111 L N 1.187 122.206 121.223 -0.340 0.000 2.156 111 L HA -0.080 4.260 4.340 0.000 0.000 0.208 111 L C 1.886 178.700 176.870 -0.094 0.000 1.095 111 L CA 1.823 56.547 54.840 -0.194 0.000 0.770 111 L CB -0.540 41.362 42.059 -0.261 0.000 0.914 111 L HN 0.070 nan 8.230 nan 0.000 0.439 112 T N -0.106 114.409 114.554 -0.065 0.000 2.746 112 T HA -0.138 4.212 4.350 0.000 0.000 0.267 112 T C 1.938 176.598 174.700 -0.067 0.000 1.039 112 T CA 1.325 63.411 62.100 -0.023 0.000 1.142 112 T CB -0.478 68.400 68.868 0.016 0.000 0.866 112 T HN 0.513 nan 8.240 nan 0.000 0.444 113 A N 1.563 124.340 122.820 -0.072 0.000 1.883 113 A HA 0.058 4.378 4.320 0.000 0.000 0.217 113 A C 2.647 180.209 177.584 -0.036 0.000 1.186 113 A CA 2.018 54.024 52.037 -0.052 0.000 0.624 113 A CB -1.172 17.800 19.000 -0.045 0.000 0.822 113 A HN 0.517 nan 8.150 nan 0.000 0.444 114 A N -0.698 122.106 122.820 -0.027 0.000 1.933 114 A HA -0.048 4.272 4.320 0.000 0.000 0.218 114 A C 2.442 180.018 177.584 -0.013 0.000 1.175 114 A CA 2.098 54.136 52.037 0.002 0.000 0.628 114 A CB -0.763 18.257 19.000 0.034 0.000 0.814 114 A HN 0.477 nan 8.150 nan 0.000 0.444 115 S N -0.477 115.192 115.700 -0.052 0.000 2.371 115 S HA -0.087 4.383 4.470 0.000 0.000 0.224 115 S C 1.802 176.352 174.600 -0.084 0.000 1.029 115 S CA 1.307 59.455 58.200 -0.087 0.000 0.978 115 S CB -0.379 62.725 63.200 -0.159 0.000 0.833 115 S HN 0.315 nan 8.310 nan 0.000 0.466 116 V N 1.759 121.622 119.914 -0.084 0.000 2.626 116 V HA -0.058 4.062 4.120 0.000 0.000 0.252 116 V C 2.427 178.493 176.094 -0.047 0.000 1.067 116 V CA 1.670 63.923 62.300 -0.079 0.000 1.081 116 V CB -1.211 30.566 31.823 -0.078 0.000 0.686 116 V HN 0.596 nan 8.190 nan 0.000 0.468 117 G N -0.338 108.443 108.800 -0.032 0.000 2.650 117 G HA2 -0.038 3.922 3.960 0.000 0.000 0.214 117 G HA3 -0.038 3.922 3.960 0.000 0.000 0.214 117 G C 0.699 175.593 174.900 -0.011 0.000 1.136 117 G CA 0.070 45.160 45.100 -0.016 0.000 0.789 117 G HN 0.377 nan 8.290 nan 0.000 0.536 118 V N 1.411 121.317 119.914 -0.014 0.000 2.493 118 V HA 0.027 4.147 4.120 0.000 0.000 0.292 118 V C 0.223 176.299 176.094 -0.029 0.000 1.016 118 V CA 0.325 62.617 62.300 -0.013 0.000 1.097 118 V CB 0.772 32.585 31.823 -0.016 0.000 0.947 118 V HN 0.382 nan 8.190 nan 0.000 0.479 119 Q N 4.060 123.843 119.800 -0.029 0.000 2.349 119 Q HA 0.535 4.875 4.340 0.000 0.000 0.254 119 Q C 0.847 176.803 176.000 -0.074 0.000 0.980 119 Q CA 0.588 56.367 55.803 -0.040 0.000 0.924 119 Q CB 1.345 30.066 28.738 -0.028 0.000 1.209 119 Q HN 1.097 nan 8.270 nan 0.000 0.445 120 G N 2.118 110.859 108.800 -0.098 0.000 2.484 120 G HA2 -0.221 3.739 3.960 0.000 0.000 0.225 120 G HA3 -0.221 3.739 3.960 0.000 0.000 0.225 120 G C -0.544 174.199 174.900 -0.263 0.000 1.250 120 G CA -0.597 44.402 45.100 -0.169 0.000 0.926 120 G HN 0.527 nan 8.290 nan 0.000 0.581 121 S N 0.491 115.922 115.700 -0.449 0.000 2.585 121 S HA 0.812 5.282 4.470 0.000 0.000 0.277 121 S C 0.708 175.010 174.600 -0.497 0.000 1.241 121 S CA 0.860 58.560 58.200 -0.833 0.000 1.041 121 S CB 1.174 63.281 63.200 -1.821 0.000 0.987 121 S HN 2.240 nan 8.310 nan 0.000 0.512 122 G N 0.606 109.209 108.800 -0.329 0.000 2.323 122 G HA2 0.450 4.410 3.960 0.000 0.000 0.291 122 G HA3 0.450 4.410 3.960 0.000 0.000 0.291 122 G C -2.642 172.342 174.900 0.140 0.000 1.278 122 G CA -0.865 44.330 45.100 0.158 0.000 0.860 122 G HN 0.549 nan 8.290 nan 0.000 0.504 123 W N -0.735 120.610 121.300 0.074 0.000 3.107 123 W HA 0.666 5.326 4.660 0.000 0.000 0.331 123 W C 0.242 176.669 176.519 -0.155 0.000 1.204 123 W CA -0.198 57.074 57.345 -0.121 0.000 1.184 123 W CB 2.335 31.682 29.460 -0.189 0.000 1.421 123 W HN 0.943 nan 8.180 nan 0.000 0.544 124 G N 0.794 109.532 108.800 -0.103 0.000 2.388 124 G HA2 0.655 4.615 3.960 0.000 0.000 0.330 124 G HA3 0.655 4.615 3.960 0.000 0.000 0.330 124 G C -2.130 172.646 174.900 -0.207 0.000 1.142 124 G CA -0.517 44.547 45.100 -0.059 0.000 0.908 124 G HN 0.426 nan 8.290 nan 0.000 0.473 125 W N 0.927 122.313 121.300 0.143 0.000 2.936 125 W HA 0.531 5.191 4.660 0.000 0.000 0.338 125 W C -0.765 175.870 176.519 0.193 0.000 1.121 125 W CA -0.926 56.512 57.345 0.154 0.000 1.209 125 W CB 2.463 31.993 29.460 0.118 0.000 1.420 125 W HN 0.452 nan 8.180 nan 0.000 0.516 126 L N 3.187 124.738 121.223 0.546 0.000 2.280 126 L HA 0.930 5.270 4.340 0.000 0.000 0.287 126 L C -0.127 177.028 176.870 0.475 0.000 1.023 126 L CA -0.004 55.137 54.840 0.502 0.000 0.819 126 L CB 0.487 42.865 42.059 0.532 0.000 1.212 126 L HN 0.461 nan 8.230 nan 0.000 0.420 127 G N 3.237 112.280 108.800 0.406 0.000 2.816 127 G HA2 0.547 4.507 3.960 0.000 0.000 0.288 127 G HA3 0.547 4.507 3.960 0.000 0.000 0.288 127 G C -1.886 173.242 174.900 0.381 0.000 1.334 127 G CA -0.567 44.728 45.100 0.324 0.000 0.978 127 G HN 0.474 nan 8.290 nan 0.000 0.493 128 F N 1.122 121.172 119.950 0.167 0.000 2.493 128 F HA 0.514 5.041 4.527 0.000 0.000 0.329 128 F C -0.324 175.536 175.800 0.099 0.000 1.126 128 F CA -1.417 56.683 58.000 0.168 0.000 0.937 128 F CB 2.006 41.089 39.000 0.139 0.000 1.146 128 F HN 0.336 nan 8.300 nan 0.000 0.442 129 N N 5.752 124.081 118.700 -0.618 0.000 2.437 129 N HA 0.140 4.880 4.740 0.000 0.000 0.243 129 N C 0.461 175.501 175.510 -0.783 0.000 1.041 129 N CA 0.020 52.781 53.050 -0.481 0.000 0.940 129 N CB 1.200 39.511 38.487 -0.293 0.000 1.133 129 N HN 0.758 nan 8.380 nan 0.000 0.506 130 K N 2.381 122.561 120.400 -0.367 0.000 2.097 130 K HA -0.111 4.209 4.320 0.000 0.000 0.205 130 K C 1.400 177.901 176.600 -0.165 0.000 1.050 130 K CA 1.163 57.363 56.287 -0.145 0.000 0.938 130 K CB 0.229 32.749 32.500 0.034 0.000 0.718 130 K HN 0.594 nan 8.250 nan 0.000 0.442 131 E N 0.302 120.395 120.200 -0.179 0.000 2.047 131 E HA -0.129 4.221 4.350 0.000 0.000 0.191 131 E C 1.880 178.350 176.600 -0.216 0.000 0.987 131 E CA 0.904 57.214 56.400 -0.151 0.000 0.799 131 E CB 0.285 29.912 29.700 -0.121 0.000 0.752 131 E HN 0.091 nan 8.360 nan 0.000 0.449 132 R N -0.874 119.408 120.500 -0.363 0.000 2.240 132 R HA 0.048 4.388 4.340 0.000 0.000 0.203 132 R C 1.163 177.123 176.300 -0.567 0.000 1.011 132 R CA 0.831 56.609 56.100 -0.536 0.000 1.007 132 R CB 0.089 29.830 30.300 -0.932 0.000 0.911 132 R HN 0.331 nan 8.270 nan 0.000 0.468 133 G N 2.425 110.924 108.800 -0.501 0.000 2.221 133 G HA2 -0.275 3.685 3.960 0.000 0.000 0.265 133 G HA3 -0.275 3.685 3.960 0.000 0.000 0.265 133 G C -0.053 174.747 174.900 -0.167 0.000 1.041 133 G CA 1.003 45.944 45.100 -0.264 0.000 0.807 133 G HN 0.709 nan 8.290 nan 0.000 0.502 134 H N -3.087 115.763 119.070 -0.367 0.000 2.990 134 H HA 0.686 5.242 4.556 0.000 0.000 0.343 134 H C -0.101 175.137 175.328 -0.151 0.000 1.270 134 H CA -1.549 54.428 56.048 -0.118 0.000 1.118 134 H CB 1.102 30.809 29.762 -0.091 0.000 1.861 134 H HN 0.115 nan 8.280 nan 0.000 0.544 135 L N 0.877 122.263 121.223 0.271 0.000 2.464 135 L HA 0.237 4.577 4.340 0.000 0.000 0.264 135 L C 0.084 177.082 176.870 0.212 0.000 1.199 135 L CA 0.165 55.193 54.840 0.313 0.000 0.818 135 L CB 0.836 43.119 42.059 0.374 0.000 1.102 135 L HN 0.616 nan 8.230 nan 0.000 0.473 136 Q N 1.451 121.466 119.800 0.359 0.000 2.353 136 Q HA 0.512 4.852 4.340 0.000 0.000 0.275 136 Q C -1.634 174.609 176.000 0.404 0.000 1.029 136 Q CA -0.569 55.426 55.803 0.321 0.000 0.848 136 Q CB 2.470 31.332 28.738 0.207 0.000 1.390 136 Q HN 0.515 nan 8.270 nan 0.000 0.401 137 I N 2.183 122.989 120.570 0.393 0.000 2.392 137 I HA 0.811 4.981 4.170 0.000 0.000 0.295 137 I C -0.425 175.842 176.117 0.249 0.000 0.985 137 I CA -0.454 61.042 61.300 0.327 0.000 1.221 137 I CB 1.767 39.928 38.000 0.268 0.000 1.366 137 I HN 0.716 nan 8.210 nan 0.000 0.467 138 A N 4.632 127.612 122.820 0.266 0.000 2.587 138 A HA 0.926 5.246 4.320 0.000 0.000 0.293 138 A C -1.422 176.328 177.584 0.276 0.000 1.087 138 A CA -0.591 51.583 52.037 0.228 0.000 0.692 138 A CB 1.736 20.852 19.000 0.193 0.000 1.291 138 A HN 0.749 nan 8.150 nan 0.000 0.407 139 A N -0.089 122.864 122.820 0.222 0.000 2.365 139 A HA 0.700 5.020 4.320 0.000 0.000 0.318 139 A C -0.599 177.134 177.584 0.248 0.000 1.091 139 A CA -0.424 51.754 52.037 0.235 0.000 0.763 139 A CB 0.807 19.892 19.000 0.141 0.000 1.248 139 A HN 1.336 nan 8.150 nan 0.000 0.442 140 C N 3.017 122.513 119.300 0.326 0.000 2.563 140 C HA 0.778 5.238 4.460 0.000 0.000 0.314 140 C C -2.421 172.739 174.990 0.284 0.000 1.199 140 C CA -0.977 58.211 59.018 0.283 0.000 1.564 140 C CB 1.746 29.677 27.740 0.318 0.000 2.173 140 C HN 0.760 nan 8.230 nan 0.000 0.485 141 P HA 0.244 nan 4.420 nan 0.000 0.281 141 P C -0.064 177.404 177.300 0.280 0.000 1.249 141 P CA 0.384 63.591 63.100 0.178 0.000 0.810 141 P CB 0.725 32.485 31.700 0.100 0.000 1.008 142 N N 1.267 120.119 118.700 0.253 0.000 1.194 142 N HA -0.233 4.507 4.740 0.000 0.000 0.131 142 N C 0.834 176.899 175.510 0.926 0.000 0.688 142 N CA 1.177 54.540 53.050 0.521 0.000 0.927 142 N CB -1.395 37.349 38.487 0.428 0.000 1.224 142 N HN 0.579 nan 8.380 nan 0.000 0.529 143 Q N 1.534 121.765 119.800 0.718 0.000 2.198 143 Q HA 0.210 4.550 4.340 0.000 0.000 0.209 143 Q C -0.891 175.190 176.000 0.136 0.000 0.848 143 Q CA 0.041 56.050 55.803 0.342 0.000 0.974 143 Q CB -0.175 28.506 28.738 -0.095 0.000 1.115 143 Q HN 0.427 nan 8.270 nan 0.000 0.494 144 D N 3.894 124.417 120.400 0.204 0.000 2.520 144 D HA 0.012 4.652 4.640 0.000 0.000 0.243 144 D C -2.099 174.191 176.300 -0.017 0.000 1.160 144 D CA -0.652 53.400 54.000 0.087 0.000 0.877 144 D CB 0.620 41.483 40.800 0.106 0.000 1.150 144 D HN 0.114 nan 8.370 nan 0.000 0.494 145 P HA 0.005 nan 4.420 nan 0.000 0.275 145 P C 0.760 177.873 177.300 -0.312 0.000 1.228 145 P CA -0.641 62.300 63.100 -0.265 0.000 0.786 145 P CB 1.241 32.782 31.700 -0.266 0.000 0.927 146 L N 2.715 123.586 121.223 -0.588 0.000 1.976 146 L HA -0.193 4.147 4.340 0.000 0.000 0.209 146 L C 2.775 179.427 176.870 -0.363 0.000 1.071 146 L CA 2.062 56.542 54.840 -0.600 0.000 0.746 146 L CB -1.149 40.221 42.059 -1.148 0.000 0.890 146 L HN 0.448 nan 8.230 nan 0.000 0.432 147 Q N -1.093 118.492 119.800 -0.358 0.000 2.079 147 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 147 Q C 2.018 177.925 176.000 -0.155 0.000 0.974 147 Q CA 1.475 57.148 55.803 -0.216 0.000 0.840 147 Q CB -0.451 28.172 28.738 -0.191 0.000 0.898 147 Q HN 0.646 nan 8.270 nan 0.000 0.430 148 G N -0.444 108.259 108.800 -0.162 0.000 2.448 148 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 148 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 148 G C 1.350 176.199 174.900 -0.085 0.000 1.127 148 G CA 1.467 46.500 45.100 -0.113 0.000 0.766 148 G HN 0.558 nan 8.290 nan 0.000 0.552 149 T N -3.663 110.836 114.554 -0.091 0.000 2.971 149 T HA 0.123 4.473 4.350 0.000 0.000 0.252 149 T C 1.914 176.587 174.700 -0.045 0.000 1.022 149 T CA 1.389 63.458 62.100 -0.053 0.000 0.980 149 T CB 0.359 69.208 68.868 -0.032 0.000 1.044 149 T HN 0.301 nan 8.240 nan 0.000 0.501 150 T N -3.139 111.376 114.554 -0.066 0.000 2.969 150 T HA 0.515 4.865 4.350 0.000 0.000 0.258 150 T C 1.949 176.619 174.700 -0.050 0.000 0.962 150 T CA 0.854 62.926 62.100 -0.046 0.000 0.903 150 T CB 0.045 68.889 68.868 -0.039 0.000 1.177 150 T HN 0.926 nan 8.240 nan 0.000 0.511 151 G N 1.742 110.500 108.800 -0.070 0.000 2.225 151 G HA2 -0.206 3.754 3.960 0.000 0.000 0.254 151 G HA3 -0.206 3.754 3.960 0.000 0.000 0.254 151 G C -0.020 174.845 174.900 -0.059 0.000 0.988 151 G CA 0.204 45.267 45.100 -0.061 0.000 0.625 151 G HN 0.666 nan 8.290 nan 0.000 0.527 152 L N 1.781 122.964 121.223 -0.067 0.000 2.426 152 L HA 0.376 4.716 4.340 0.000 0.000 0.271 152 L C 0.858 177.693 176.870 -0.058 0.000 1.169 152 L CA -0.879 53.937 54.840 -0.040 0.000 0.836 152 L CB 0.548 42.597 42.059 -0.017 0.000 1.112 152 L HN -0.007 nan 8.230 nan 0.000 0.465 153 I N 4.643 125.234 120.570 0.035 0.000 2.352 153 I HA 0.191 4.361 4.170 0.000 0.000 0.290 153 I C -1.872 174.257 176.117 0.019 0.000 1.036 153 I CA -2.548 58.768 61.300 0.028 0.000 1.336 153 I CB 0.536 38.616 38.000 0.132 0.000 1.407 153 I HN 0.299 nan 8.210 nan 0.000 0.497 154 P HA 0.174 nan 4.420 nan 0.000 0.271 154 P C 0.172 177.552 177.300 0.133 0.000 1.220 154 P CA -0.018 63.004 63.100 -0.129 0.000 0.768 154 P CB 1.602 32.957 31.700 -0.575 0.000 0.848 155 L N 2.245 123.651 121.223 0.306 0.000 2.515 155 L HA 0.315 4.655 4.340 0.000 0.000 0.202 155 L C 0.691 177.752 176.870 0.318 0.000 1.056 155 L CA 0.291 55.312 54.840 0.301 0.000 0.847 155 L CB 0.038 42.301 42.059 0.340 0.000 1.131 155 L HN 0.267 nan 8.230 nan 0.000 0.484 156 L N 0.435 121.904 121.223 0.410 0.000 2.470 156 L HA 0.777 5.117 4.340 0.000 0.000 0.268 156 L C -0.664 176.327 176.870 0.201 0.000 0.964 156 L CA -0.222 54.772 54.840 0.256 0.000 0.839 156 L CB 1.761 43.908 42.059 0.146 0.000 1.276 156 L HN -0.042 nan 8.230 nan 0.000 0.403 157 G N 5.371 114.080 108.800 -0.151 0.000 2.452 157 G HA2 0.676 4.636 3.960 0.000 0.000 0.324 157 G HA3 0.676 4.636 3.960 0.000 0.000 0.324 157 G C -1.309 173.398 174.900 -0.321 0.000 1.214 157 G CA -0.460 44.078 45.100 -0.936 0.000 0.947 157 G HN 0.418 nan 8.290 nan 0.000 0.478 158 I N 2.210 122.526 120.570 -0.424 0.000 2.411 158 I HA 0.207 4.377 4.170 0.000 0.000 0.284 158 I C -0.784 174.959 176.117 -0.623 0.000 1.012 158 I CA -1.077 60.009 61.300 -0.357 0.000 1.119 158 I CB 1.393 39.161 38.000 -0.387 0.000 1.261 158 I HN 0.390 nan 8.210 nan 0.000 0.448 159 D N 6.097 125.786 120.400 -1.184 0.000 2.343 159 D HA 0.168 4.808 4.640 0.000 0.000 0.255 159 D C 0.754 176.663 176.300 -0.650 0.000 1.187 159 D CA 0.049 52.989 54.000 -1.766 0.000 0.875 159 D CB 1.276 40.742 40.800 -2.224 0.000 1.136 159 D HN 0.376 nan 8.370 nan 0.000 0.469 160 V N 1.529 121.158 119.914 -0.474 0.000 3.085 160 V HA 0.386 4.506 4.120 0.000 0.000 0.345 160 V C 0.154 176.267 176.094 0.031 0.000 1.397 160 V CA -1.036 61.225 62.300 -0.065 0.000 1.165 160 V CB -1.096 30.692 31.823 -0.059 0.000 1.153 160 V HN 0.272 nan 8.190 nan 0.000 0.495 161 W N 1.496 122.518 121.300 -0.464 0.000 2.158 161 W HA 0.360 5.020 4.660 0.000 0.000 0.339 161 W C 1.572 177.752 176.519 -0.565 0.000 1.294 161 W CA 0.069 57.112 57.345 -0.504 0.000 1.231 161 W CB 0.559 29.499 29.460 -0.866 0.000 1.143 161 W HN 0.246 nan 8.180 nan 0.000 0.571 162 E N 0.393 120.396 120.200 -0.328 0.000 2.204 162 E HA -0.267 4.084 4.350 0.000 0.000 0.195 162 E C 1.892 178.175 176.600 -0.530 0.000 0.990 162 E CA 1.423 57.416 56.400 -0.679 0.000 0.821 162 E CB -0.225 29.170 29.700 -0.508 0.000 0.750 162 E HN 0.628 nan 8.360 nan 0.000 0.477 163 H N -0.960 117.998 119.070 -0.186 0.000 2.545 163 H HA 0.159 4.715 4.556 0.000 0.000 0.282 163 H C 1.652 176.775 175.328 -0.342 0.000 1.020 163 H CA 0.732 56.660 56.048 -0.200 0.000 1.243 163 H CB 0.083 29.781 29.762 -0.106 0.000 1.377 163 H HN 0.105 nan 8.280 nan 0.000 0.581 164 A N 0.623 123.223 122.820 -0.366 0.000 2.178 164 A HA 0.035 4.355 4.320 0.000 0.000 0.211 164 A C 1.341 178.768 177.584 -0.262 0.000 1.157 164 A CA 0.591 52.454 52.037 -0.290 0.000 0.780 164 A CB -0.392 18.452 19.000 -0.260 0.000 0.828 164 A HN 0.740 nan 8.150 nan 0.000 0.476 165 Y N -7.519 112.567 120.300 -0.357 0.000 2.472 165 Y HA 0.277 4.827 4.550 0.000 0.000 0.283 165 Y C 1.513 177.408 175.900 -0.009 0.000 1.038 165 Y CA -0.336 57.580 58.100 -0.307 0.000 1.126 165 Y CB -0.237 37.722 38.460 -0.835 0.000 1.374 165 Y HN -0.027 nan 8.280 nan 0.000 0.576 166 Y N 2.090 122.049 120.300 -0.569 0.000 2.151 166 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 166 Y C 2.067 177.910 175.900 -0.096 0.000 1.166 166 Y CA 2.391 60.313 58.100 -0.296 0.000 1.163 166 Y CB -0.235 37.999 38.460 -0.377 0.000 0.974 166 Y HN 0.255 nan 8.280 nan 0.000 0.511 167 L N -0.456 120.780 121.223 0.021 0.000 2.079 167 L HA -0.285 4.055 4.340 0.000 0.000 0.210 167 L C 2.533 179.343 176.870 -0.100 0.000 1.081 167 L CA 2.078 56.907 54.840 -0.017 0.000 0.752 167 L CB -0.443 41.616 42.059 -0.001 0.000 0.896 167 L HN 0.330 nan 8.230 nan 0.000 0.433 168 Q N -1.213 118.517 119.800 -0.117 0.000 2.287 168 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 168 Q C 1.545 177.289 176.000 -0.428 0.000 0.946 168 Q CA 0.718 56.346 55.803 -0.292 0.000 0.868 168 Q CB 0.173 28.686 28.738 -0.376 0.000 0.967 168 Q HN 0.476 nan 8.270 nan 0.000 0.516 169 Y N 0.425 120.734 120.300 0.015 0.000 2.458 169 Y HA 0.214 4.764 4.550 0.000 0.000 0.256 169 Y C 0.331 176.190 175.900 -0.068 0.000 1.159 169 Y CA -0.414 57.704 58.100 0.029 0.000 1.261 169 Y CB 0.593 39.130 38.460 0.130 0.000 1.119 169 Y HN -0.003 nan 8.280 nan 0.000 0.524 170 K N 0.394 120.668 120.400 -0.209 0.000 1.987 170 K HA -0.319 4.001 4.320 0.000 0.000 0.206 170 K C 0.940 177.295 176.600 -0.408 0.000 1.587 170 K CA 1.652 57.516 56.287 -0.704 0.000 0.589 170 K CB -1.303 30.955 32.500 -0.404 0.000 0.682 170 K HN 0.444 nan 8.250 nan 0.000 0.876 171 N N 0.855 119.440 118.700 -0.192 0.000 2.550 171 N HA -0.056 4.684 4.740 0.000 0.000 0.186 171 N C 0.020 175.638 175.510 0.180 0.000 1.110 171 N CA 0.940 54.106 53.050 0.193 0.000 0.912 171 N CB -0.013 38.581 38.487 0.178 0.000 0.968 171 N HN 0.181 nan 8.380 nan 0.000 0.448 172 V N 2.130 122.117 119.914 0.122 0.000 2.153 172 V HA 0.156 4.277 4.120 0.000 0.000 0.250 172 V C 1.804 177.898 176.094 -0.001 0.000 1.334 172 V CA -0.363 61.982 62.300 0.074 0.000 1.249 172 V CB -0.247 31.622 31.823 0.077 0.000 1.371 172 V HN 0.239 nan 8.190 nan 0.000 0.498 173 R N 3.980 124.418 120.500 -0.104 0.000 2.105 173 R HA -0.129 4.211 4.340 0.000 0.000 0.239 173 R C -0.586 175.550 176.300 -0.273 0.000 1.135 173 R CA 1.708 57.562 56.100 -0.409 0.000 0.967 173 R CB -0.621 29.445 30.300 -0.390 0.000 0.861 173 R HN 0.496 nan 8.270 nan 0.000 0.442 174 P HA -0.103 nan 4.420 nan 0.000 0.220 174 P C 0.233 177.443 177.300 -0.151 0.000 1.148 174 P CA 1.191 64.210 63.100 -0.134 0.000 0.803 174 P CB 0.013 31.669 31.700 -0.073 0.000 0.782 175 D N -2.006 118.312 120.400 -0.136 0.000 2.144 175 D HA -0.173 4.467 4.640 0.000 0.000 0.200 175 D C 1.801 177.792 176.300 -0.515 0.000 0.978 175 D CA 1.038 54.949 54.000 -0.147 0.000 0.833 175 D CB -0.837 40.018 40.800 0.091 0.000 0.961 175 D HN 0.282 nan 8.370 nan 0.000 0.470 176 Y N 0.824 120.596 120.300 -0.881 0.000 2.200 176 Y HA -0.165 4.385 4.550 0.000 0.000 0.290 176 Y C 2.047 177.593 175.900 -0.591 0.000 1.137 176 Y CA 0.934 58.378 58.100 -1.093 0.000 1.163 176 Y CB -0.042 37.943 38.460 -0.792 0.000 0.988 176 Y HN -0.127 nan 8.280 nan 0.000 0.518 177 L N 0.962 121.818 121.223 -0.613 0.000 2.083 177 L HA -0.204 4.136 4.340 0.000 0.000 0.209 177 L C 2.355 179.006 176.870 -0.365 0.000 1.083 177 L CA 1.888 56.363 54.840 -0.609 0.000 0.752 177 L CB -1.073 40.785 42.059 -0.334 0.000 0.899 177 L HN 0.295 nan 8.230 nan 0.000 0.433 178 K N -0.348 119.942 120.400 -0.182 0.000 2.063 178 K HA -0.141 4.179 4.320 0.000 0.000 0.208 178 K C 2.070 178.672 176.600 0.003 0.000 1.048 178 K CA 1.570 57.862 56.287 0.009 0.000 0.928 178 K CB -0.050 32.445 32.500 -0.008 0.000 0.713 178 K HN 0.302 nan 8.250 nan 0.000 0.442 179 A N 0.564 123.304 122.820 -0.134 0.000 1.929 179 A HA -0.067 4.253 4.320 0.000 0.000 0.216 179 A C 2.118 179.613 177.584 -0.148 0.000 1.176 179 A CA 1.069 53.094 52.037 -0.019 0.000 0.628 179 A CB -0.500 18.569 19.000 0.116 0.000 0.816 179 A HN 0.407 nan 8.150 nan 0.000 0.444 180 I N -1.478 118.870 120.570 -0.370 0.000 2.423 180 I HA -0.278 3.893 4.170 0.000 0.000 0.254 180 I C 2.016 177.890 176.117 -0.404 0.000 1.151 180 I CA 1.150 62.183 61.300 -0.445 0.000 1.421 180 I CB -0.111 37.450 38.000 -0.731 0.000 1.079 180 I HN 0.618 nan 8.210 nan 0.000 0.431 181 W N 0.910 122.099 121.300 -0.186 0.000 2.364 181 W HA -0.198 4.463 4.660 0.000 0.000 0.281 181 W C 2.198 178.678 176.519 -0.065 0.000 1.219 181 W CA 0.511 57.810 57.345 -0.076 0.000 1.220 181 W CB -0.573 28.863 29.460 -0.041 0.000 1.127 181 W HN 0.175 nan 8.180 nan 0.000 0.556 182 N N 0.147 118.820 118.700 -0.045 0.000 2.512 182 N HA -0.084 4.656 4.740 0.000 0.000 0.183 182 N C 1.280 176.676 175.510 -0.190 0.000 1.073 182 N CA 1.624 54.546 53.050 -0.214 0.000 0.911 182 N CB -0.058 37.965 38.487 -0.774 0.000 0.964 182 N HN 0.232 nan 8.380 nan 0.000 0.447 183 V N -2.073 117.737 119.914 -0.173 0.000 3.159 183 V HA 0.326 4.447 4.120 0.000 0.000 0.333 183 V C 0.336 176.336 176.094 -0.157 0.000 1.424 183 V CA -0.491 61.728 62.300 -0.134 0.000 1.125 183 V CB -0.035 31.713 31.823 -0.126 0.000 1.075 183 V HN -0.152 nan 8.190 nan 0.000 0.482 184 I N 3.019 123.501 120.570 -0.147 0.000 2.533 184 I HA 0.228 4.398 4.170 0.000 0.000 0.284 184 I C 0.551 176.473 176.117 -0.324 0.000 1.109 184 I CA 0.437 61.545 61.300 -0.320 0.000 1.412 184 I CB 0.297 38.018 38.000 -0.466 0.000 1.396 184 I HN 0.270 nan 8.210 nan 0.000 0.543 185 N N 6.410 124.933 118.700 -0.295 0.000 2.663 185 N HA 0.023 4.763 4.740 0.000 0.000 0.250 185 N C 0.637 176.054 175.510 -0.155 0.000 1.129 185 N CA -0.161 52.807 53.050 -0.137 0.000 0.995 185 N CB 0.041 38.498 38.487 -0.050 0.000 1.324 185 N HN 0.456 nan 8.380 nan 0.000 0.512 186 W N 1.320 122.672 121.300 0.086 0.000 2.525 186 W HA -0.002 4.658 4.660 0.000 0.000 0.259 186 W C 1.961 178.516 176.519 0.059 0.000 1.253 186 W CA 0.015 57.410 57.345 0.082 0.000 1.262 186 W CB 0.321 29.814 29.460 0.056 0.000 1.122 186 W HN 0.558 nan 8.180 nan 0.000 0.607 187 E N 0.416 120.741 120.200 0.209 0.000 2.072 187 E HA -0.230 4.120 4.350 0.000 0.000 0.191 187 E C 2.153 178.828 176.600 0.125 0.000 0.985 187 E CA 0.983 57.472 56.400 0.149 0.000 0.801 187 E CB -0.352 29.412 29.700 0.107 0.000 0.750 187 E HN 0.244 nan 8.360 nan 0.000 0.452 188 N N 0.352 119.109 118.700 0.095 0.000 2.171 188 N HA -0.126 4.614 4.740 0.000 0.000 0.184 188 N C 1.884 177.456 175.510 0.103 0.000 1.021 188 N CA 1.061 54.161 53.050 0.083 0.000 0.854 188 N CB 0.177 38.700 38.487 0.060 0.000 0.994 188 N HN 0.014 nan 8.380 nan 0.000 0.426 189 V N 0.962 120.938 119.914 0.103 0.000 2.407 189 V HA -0.157 3.963 4.120 0.000 0.000 0.248 189 V C 2.344 178.580 176.094 0.237 0.000 1.055 189 V CA 1.830 64.224 62.300 0.157 0.000 1.049 189 V CB -0.947 30.950 31.823 0.124 0.000 0.662 189 V HN 0.375 nan 8.190 nan 0.000 0.455 190 T N -0.388 114.312 114.554 0.243 0.000 2.777 190 T HA -0.181 4.169 4.350 0.000 0.000 0.266 190 T C 1.822 176.642 174.700 0.200 0.000 1.040 190 T CA 1.589 63.825 62.100 0.227 0.000 1.141 190 T CB -0.210 68.764 68.868 0.176 0.000 0.868 190 T HN 0.593 nan 8.240 nan 0.000 0.444 191 E N 0.861 121.146 120.200 0.142 0.000 2.085 191 E HA -0.124 4.226 4.350 0.000 0.000 0.194 191 E C 2.544 179.192 176.600 0.080 0.000 0.994 191 E CA 0.922 57.379 56.400 0.095 0.000 0.801 191 E CB -0.102 29.643 29.700 0.075 0.000 0.743 191 E HN 0.389 nan 8.360 nan 0.000 0.453 192 R N -0.335 120.228 120.500 0.105 0.000 2.115 192 R HA -0.151 4.189 4.340 0.000 0.000 0.230 192 R C 2.259 178.597 176.300 0.063 0.000 1.111 192 R CA 1.286 57.435 56.100 0.082 0.000 0.976 192 R CB -0.311 30.058 30.300 0.114 0.000 0.870 192 R HN 0.302 nan 8.270 nan 0.000 0.445 193 Y N 0.762 121.061 120.300 -0.003 0.000 2.163 193 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 193 Y C 2.128 177.931 175.900 -0.162 0.000 1.136 193 Y CA 1.353 59.407 58.100 -0.078 0.000 1.147 193 Y CB 0.063 38.523 38.460 -0.000 0.000 0.987 193 Y HN -0.116 nan 8.280 nan 0.000 0.509 194 M N 0.345 119.879 119.600 -0.109 0.000 2.279 194 M HA -0.123 4.357 4.480 0.000 0.000 0.264 194 M C 2.355 178.520 176.300 -0.225 0.000 1.062 194 M CA 1.346 56.528 55.300 -0.196 0.000 1.099 194 M CB -1.717 30.875 32.600 -0.013 0.000 1.394 194 M HN 0.523 nan 8.290 nan 0.000 0.426 195 A N -0.396 122.325 122.820 -0.165 0.000 2.019 195 A HA -0.137 4.183 4.320 0.000 0.000 0.219 195 A C 1.992 179.459 177.584 -0.195 0.000 1.164 195 A CA 1.527 53.485 52.037 -0.133 0.000 0.644 195 A CB -0.834 18.123 19.000 -0.071 0.000 0.805 195 A HN 0.659 nan 8.150 nan 0.000 0.449 196 C N -0.136 118.955 119.300 -0.347 0.000 2.614 196 C HA 0.295 4.755 4.460 0.000 0.000 0.299 196 C C 0.606 175.304 174.990 -0.487 0.000 1.293 196 C CA -1.074 57.710 59.018 -0.390 0.000 1.713 196 C CB -1.089 26.337 27.740 -0.523 0.000 1.890 196 C HN 0.188 nan 8.230 nan 0.000 0.602 197 K N 2.605 122.745 120.400 -0.432 0.000 2.199 197 K HA 0.261 4.581 4.320 0.000 0.000 0.226 197 K C -0.108 176.384 176.600 -0.180 0.000 1.237 197 K CA 0.870 56.946 56.287 -0.353 0.000 1.170 197 K CB -0.241 32.090 32.500 -0.283 0.000 1.418 197 K HN 0.566 nan 8.250 nan 0.000 0.255 198 K N 0.000 120.322 120.400 -0.130 0.000 2.780 198 K HA 0.000 4.320 4.320 0.000 0.000 0.191 198 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 198 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543