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 1em1_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 PNADPLQGTT 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 0.000 176.471 176.600 -0.215 0.000 0.988 1 K CA 0.000 56.181 56.287 -0.177 0.000 0.838 1 K CB 0.000 32.458 32.500 -0.071 0.000 1.064 2 H N 1.055 120.125 119.070 0.001 0.000 2.562 2 H HA 0.322 4.878 4.556 0.000 0.000 0.352 2 H C -0.012 175.287 175.328 -0.048 0.000 1.125 2 H CA 0.098 56.147 56.048 0.000 0.000 1.379 2 H CB 1.769 31.492 29.762 -0.064 0.000 1.464 2 H HN 0.689 nan 8.280 nan 0.000 0.563 3 S N 1.924 117.697 115.700 0.120 0.000 2.570 3 S HA 0.354 4.824 4.470 0.000 0.000 0.286 3 S C -0.670 173.957 174.600 0.044 0.000 1.099 3 S CA -1.080 57.144 58.200 0.040 0.000 0.913 3 S CB 2.078 65.307 63.200 0.049 0.000 1.085 3 S HN 0.378 nan 8.310 nan 0.000 0.480 4 L N 3.449 124.641 121.223 -0.052 0.000 2.360 4 L HA 0.511 4.851 4.340 0.000 0.000 0.276 4 L C -2.175 174.711 176.870 0.026 0.000 1.121 4 L CA -1.195 53.569 54.840 -0.126 0.000 0.845 4 L CB 0.075 41.988 42.059 -0.245 0.000 1.143 4 L HN 0.604 nan 8.230 nan 0.000 0.452 5 P HA 0.232 nan 4.420 nan 0.000 0.281 5 P C -1.191 176.232 177.300 0.205 0.000 1.249 5 P CA -0.564 62.647 63.100 0.185 0.000 0.810 5 P CB 0.850 32.708 31.700 0.264 0.000 1.008 6 D N 0.719 121.163 120.400 0.074 0.000 2.362 6 D HA 0.192 4.832 4.640 0.000 0.000 0.242 6 D C 0.573 176.722 176.300 -0.252 0.000 1.132 6 D CA -0.023 53.943 54.000 -0.058 0.000 0.907 6 D CB 0.553 41.296 40.800 -0.095 0.000 1.195 6 D HN 0.240 nan 8.370 nan 0.000 0.429 7 L N 2.765 123.613 121.223 -0.625 0.000 2.436 7 L HA 0.147 4.487 4.340 0.000 0.000 0.265 7 L C -1.092 175.381 176.870 -0.662 0.000 1.168 7 L CA -1.247 53.086 54.840 -0.846 0.000 0.815 7 L CB 0.570 41.931 42.059 -1.165 0.000 1.109 7 L HN 0.279 nan 8.230 nan 0.000 0.462 8 P HA 0.044 nan 4.420 nan 0.000 0.255 8 P C -1.186 175.924 177.300 -0.317 0.000 1.301 8 P CA 0.524 63.381 63.100 -0.406 0.000 0.817 8 P CB -0.022 31.573 31.700 -0.175 0.000 1.259 9 Y N -3.589 116.615 120.300 -0.161 0.000 2.750 9 Y HA 0.505 5.055 4.550 0.000 0.000 0.335 9 Y C -0.661 175.105 175.900 -0.223 0.000 1.252 9 Y CA -1.851 56.162 58.100 -0.144 0.000 1.064 9 Y CB -0.153 38.255 38.460 -0.086 0.000 1.321 9 Y HN -0.329 nan 8.280 nan 0.000 0.451 10 D N -0.116 120.328 120.400 0.072 0.000 2.399 10 D HA 0.057 4.697 4.640 0.000 0.000 0.241 10 D C 0.324 176.661 176.300 0.061 0.000 1.133 10 D CA 0.156 54.130 54.000 -0.042 0.000 0.890 10 D CB 0.515 41.322 40.800 0.010 0.000 1.201 10 D HN 0.521 nan 8.370 nan 0.000 0.432 11 Y N 1.355 121.670 120.300 0.025 0.000 2.315 11 Y HA 0.029 4.579 4.550 0.000 0.000 0.288 11 Y C 2.313 178.253 175.900 0.066 0.000 1.154 11 Y CA 1.376 59.496 58.100 0.033 0.000 1.229 11 Y CB -0.274 38.191 38.460 0.008 0.000 0.980 11 Y HN 0.542 nan 8.280 nan 0.000 0.540 12 G N -1.648 107.272 108.800 0.200 0.000 3.434 12 G HA2 0.289 4.249 3.960 0.000 0.000 0.258 12 G HA3 0.289 4.249 3.960 0.000 0.000 0.258 12 G C 1.552 176.498 174.900 0.076 0.000 1.128 12 G CA 0.415 45.590 45.100 0.123 0.000 0.792 12 G HN 0.365 nan 8.290 nan 0.000 0.539 13 A N 0.372 123.238 122.820 0.076 0.000 2.066 13 A HA 0.212 4.532 4.320 0.000 0.000 0.218 13 A C 1.913 179.464 177.584 -0.056 0.000 1.157 13 A CA 0.522 52.560 52.037 0.002 0.000 0.670 13 A CB -0.124 18.871 19.000 -0.008 0.000 0.804 13 A HN 0.373 nan 8.150 nan 0.000 0.453 14 L N 0.105 121.308 121.223 -0.033 0.000 2.628 14 L HA 0.120 4.460 4.340 0.000 0.000 0.229 14 L C -0.013 176.895 176.870 0.063 0.000 1.137 14 L CA -0.355 54.483 54.840 -0.004 0.000 0.909 14 L CB -0.294 41.762 42.059 -0.006 0.000 1.137 14 L HN 0.233 nan 8.230 nan 0.000 0.470 15 E N 2.415 122.627 120.200 0.020 0.000 2.413 15 E HA 0.013 4.363 4.350 0.000 0.000 0.263 15 E C -1.466 175.036 176.600 -0.163 0.000 1.015 15 E CA -0.856 55.523 56.400 -0.035 0.000 0.916 15 E CB 0.830 30.519 29.700 -0.019 0.000 0.947 15 E HN 0.065 nan 8.360 nan 0.000 0.440 16 P HA 0.073 nan 4.420 nan 0.000 0.268 16 P C 0.564 177.770 177.300 -0.157 0.000 1.329 16 P CA 0.245 63.213 63.100 -0.219 0.000 0.899 16 P CB 0.353 31.933 31.700 -0.199 0.000 1.378 17 H N 0.919 120.064 119.070 0.123 0.000 2.321 17 H HA 0.080 4.636 4.556 0.000 0.000 0.300 17 H C 1.000 176.502 175.328 0.289 0.000 1.087 17 H CA 1.020 57.178 56.048 0.183 0.000 1.319 17 H CB 0.058 29.875 29.762 0.092 0.000 1.379 17 H HN 0.230 nan 8.280 nan 0.000 0.501 18 I N 2.679 123.438 120.570 0.315 0.000 2.468 18 I HA 0.047 4.217 4.170 0.000 0.000 0.284 18 I C -0.377 175.869 176.117 0.216 0.000 1.038 18 I CA -0.991 60.514 61.300 0.341 0.000 1.083 18 I CB 1.703 39.914 38.000 0.353 0.000 1.223 18 I HN 0.117 nan 8.210 nan 0.000 0.443 19 N N 5.097 123.898 118.700 0.170 0.000 2.444 19 N HA 0.209 4.949 4.740 0.000 0.000 0.255 19 N C 1.003 176.581 175.510 0.114 0.000 1.255 19 N CA 0.012 53.121 53.050 0.099 0.000 0.933 19 N CB 0.926 39.437 38.487 0.040 0.000 1.143 19 N HN 0.638 nan 8.380 nan 0.000 0.453 20 A N 0.371 123.244 122.820 0.088 0.000 1.917 20 A HA -0.293 4.027 4.320 0.000 0.000 0.219 20 A C 2.096 179.704 177.584 0.040 0.000 1.182 20 A CA 1.926 54.020 52.037 0.094 0.000 0.633 20 A CB -1.162 17.891 19.000 0.088 0.000 0.819 20 A HN 0.893 nan 8.150 nan 0.000 0.448 21 Q N -0.408 119.408 119.800 0.027 0.000 2.030 21 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 21 Q C 2.037 178.046 176.000 0.016 0.000 0.986 21 Q CA 1.962 57.765 55.803 -0.000 0.000 0.843 21 Q CB -0.269 28.475 28.738 0.010 0.000 0.904 21 Q HN 0.724 nan 8.270 nan 0.000 0.420 22 I N 0.209 120.823 120.570 0.075 0.000 2.127 22 I HA -0.340 3.831 4.170 0.000 0.000 0.241 22 I C 2.437 178.673 176.117 0.197 0.000 1.075 22 I CA 0.972 62.351 61.300 0.133 0.000 1.334 22 I CB -0.322 37.784 38.000 0.177 0.000 1.040 22 I HN 0.384 nan 8.210 nan 0.000 0.405 23 M N 0.024 119.743 119.600 0.199 0.000 2.073 23 M HA -0.299 4.181 4.480 0.000 0.000 0.258 23 M C 2.342 178.616 176.300 -0.043 0.000 1.070 23 M CA 1.874 57.304 55.300 0.217 0.000 1.103 23 M CB -1.454 31.300 32.600 0.257 0.000 1.321 23 M HN 0.344 nan 8.290 nan 0.000 0.405 24 Q N 0.227 119.766 119.800 -0.436 0.000 2.061 24 Q HA -0.166 4.175 4.340 0.000 0.000 0.204 24 Q C 2.159 177.955 176.000 -0.342 0.000 0.984 24 Q CA 1.507 56.693 55.803 -1.027 0.000 0.846 24 Q CB -0.099 28.104 28.738 -0.891 0.000 0.902 24 Q HN 0.489 nan 8.270 nan 0.000 0.421 25 L N -0.564 120.599 121.223 -0.100 0.000 2.017 25 L HA -0.221 4.119 4.340 0.000 0.000 0.208 25 L C 2.563 179.565 176.870 0.220 0.000 1.073 25 L CA 1.776 56.636 54.840 0.032 0.000 0.745 25 L CB -0.614 41.488 42.059 0.071 0.000 0.894 25 L HN 0.452 nan 8.230 nan 0.000 0.432 26 H N -1.766 117.438 119.070 0.225 0.000 2.353 26 H HA -0.282 4.274 4.556 0.000 0.000 0.298 26 H C 2.353 177.980 175.328 0.497 0.000 1.103 26 H CA 1.875 58.164 56.048 0.403 0.000 1.293 26 H CB 0.274 30.394 29.762 0.597 0.000 1.372 26 H HN 0.361 nan 8.280 nan 0.000 0.501 27 H N -0.359 118.903 119.070 0.319 0.000 2.306 27 H HA -0.048 4.508 4.556 0.000 0.000 0.307 27 H C 2.501 177.924 175.328 0.158 0.000 1.061 27 H CA 1.996 58.164 56.048 0.200 0.000 1.359 27 H CB -0.278 29.435 29.762 -0.080 0.000 1.407 27 H HN 0.276 nan 8.280 nan 0.000 0.517 28 S N -0.464 115.232 115.700 -0.007 0.000 2.481 28 S HA 0.004 4.474 4.470 0.000 0.000 0.231 28 S C 1.561 176.091 174.600 -0.118 0.000 0.996 28 S CA 0.523 58.658 58.200 -0.109 0.000 0.942 28 S CB 0.147 63.344 63.200 -0.006 0.000 0.768 28 S HN 0.251 nan 8.310 nan 0.000 0.520 29 K N 0.481 120.824 120.400 -0.094 0.000 2.313 29 K HA 0.273 4.593 4.320 0.000 0.000 0.215 29 K C 2.060 178.489 176.600 -0.285 0.000 1.109 29 K CA 0.652 56.820 56.287 -0.197 0.000 0.895 29 K CB -0.982 31.370 32.500 -0.247 0.000 1.234 29 K HN 0.380 nan 8.250 nan 0.000 0.463 30 H N 0.517 119.472 119.070 -0.191 0.000 2.270 30 H HA -0.122 4.434 4.556 0.000 0.000 0.299 30 H C 2.252 177.335 175.328 -0.409 0.000 1.077 30 H CA 1.833 57.647 56.048 -0.391 0.000 1.294 30 H CB -0.164 29.380 29.762 -0.363 0.000 1.371 30 H HN 0.257 nan 8.280 nan 0.000 0.491 31 H N 1.012 120.054 119.070 -0.046 0.000 2.353 31 H HA -0.015 4.541 4.556 0.000 0.000 0.300 31 H C 2.211 177.528 175.328 -0.019 0.000 1.090 31 H CA 1.470 57.558 56.048 0.067 0.000 1.327 31 H CB -0.394 29.568 29.762 0.334 0.000 1.383 31 H HN 0.346 nan 8.280 nan 0.000 0.508 32 A N 0.917 123.702 122.820 -0.060 0.000 1.917 32 A HA -0.149 4.171 4.320 0.000 0.000 0.219 32 A C 2.742 180.245 177.584 -0.135 0.000 1.182 32 A CA 2.332 54.271 52.037 -0.163 0.000 0.633 32 A CB -1.276 17.613 19.000 -0.185 0.000 0.819 32 A HN 0.572 nan 8.150 nan 0.000 0.448 33 A N -1.417 121.281 122.820 -0.204 0.000 1.902 33 A HA -0.091 4.229 4.320 0.000 0.000 0.217 33 A C 2.092 179.591 177.584 -0.141 0.000 1.181 33 A CA 1.470 53.374 52.037 -0.220 0.000 0.623 33 A CB -0.860 17.933 19.000 -0.345 0.000 0.818 33 A HN 0.661 nan 8.150 nan 0.000 0.443 34 Y N -0.485 119.792 120.300 -0.039 0.000 2.181 34 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 34 Y C 2.599 178.460 175.900 -0.066 0.000 1.146 34 Y CA 1.020 59.092 58.100 -0.046 0.000 1.164 34 Y CB -0.371 38.058 38.460 -0.051 0.000 0.982 34 Y HN 0.124 nan 8.280 nan 0.000 0.515 35 V N 0.643 120.583 119.914 0.043 0.000 2.255 35 V HA -0.336 3.784 4.120 0.000 0.000 0.247 35 V C 1.885 177.939 176.094 -0.067 0.000 1.051 35 V CA 2.112 64.319 62.300 -0.156 0.000 1.018 35 V CB -0.616 31.062 31.823 -0.241 0.000 0.641 35 V HN 0.484 nan 8.190 nan 0.000 0.445 36 N N 0.749 119.423 118.700 -0.043 0.000 2.069 36 N HA -0.170 4.570 4.740 0.000 0.000 0.191 36 N C 1.661 177.182 175.510 0.020 0.000 1.031 36 N CA 1.980 55.019 53.050 -0.018 0.000 0.852 36 N CB -0.745 37.723 38.487 -0.031 0.000 1.018 36 N HN 0.622 nan 8.380 nan 0.000 0.423 37 N N 0.333 119.057 118.700 0.040 0.000 2.244 37 N HA -0.089 4.651 4.740 0.000 0.000 0.183 37 N C 1.668 177.234 175.510 0.093 0.000 1.016 37 N CA 0.259 53.357 53.050 0.081 0.000 0.866 37 N CB -0.060 38.504 38.487 0.127 0.000 0.980 37 N HN 0.064 nan 8.380 nan 0.000 0.430 38 L N 1.590 122.857 121.223 0.074 0.000 2.017 38 L HA -0.098 4.242 4.340 0.000 0.000 0.208 38 L C 1.495 178.425 176.870 0.100 0.000 1.073 38 L CA 1.762 56.636 54.840 0.056 0.000 0.745 38 L CB -0.771 41.260 42.059 -0.047 0.000 0.894 38 L HN 0.134 nan 8.230 nan 0.000 0.432 39 N N -0.504 118.260 118.700 0.106 0.000 2.223 39 N HA -0.143 4.597 4.740 0.000 0.000 0.185 39 N C 1.874 177.438 175.510 0.091 0.000 1.016 39 N CA 1.612 54.737 53.050 0.124 0.000 0.863 39 N CB -0.368 38.166 38.487 0.078 0.000 0.983 39 N HN 0.318 nan 8.380 nan 0.000 0.429 40 V N 0.959 120.918 119.914 0.076 0.000 2.307 40 V HA -0.169 3.951 4.120 0.000 0.000 0.245 40 V C 2.162 178.309 176.094 0.089 0.000 1.045 40 V CA 1.751 64.093 62.300 0.070 0.000 1.024 40 V CB -0.915 30.944 31.823 0.060 0.000 0.651 40 V HN 0.326 nan 8.190 nan 0.000 0.449 41 T N -0.603 114.015 114.554 0.106 0.000 2.746 41 T HA -0.218 4.132 4.350 0.000 0.000 0.267 41 T C 1.820 176.616 174.700 0.160 0.000 1.039 41 T CA 1.616 63.795 62.100 0.131 0.000 1.142 41 T CB -0.242 68.708 68.868 0.137 0.000 0.866 41 T HN 0.530 nan 8.240 nan 0.000 0.444 42 E N 0.443 120.729 120.200 0.142 0.000 2.077 42 E HA -0.157 4.193 4.350 0.000 0.000 0.193 42 E C 2.441 179.133 176.600 0.154 0.000 0.989 42 E CA 0.735 57.225 56.400 0.149 0.000 0.800 42 E CB -0.043 29.746 29.700 0.148 0.000 0.746 42 E HN 0.371 nan 8.360 nan 0.000 0.452 43 E N 1.342 121.611 120.200 0.116 0.000 2.077 43 E HA -0.196 4.154 4.350 0.000 0.000 0.193 43 E C 1.726 178.383 176.600 0.094 0.000 0.989 43 E CA 1.176 57.630 56.400 0.089 0.000 0.800 43 E CB 0.104 29.841 29.700 0.062 0.000 0.746 43 E HN 0.146 nan 8.360 nan 0.000 0.452 44 K N -0.696 119.765 120.400 0.101 0.000 2.148 44 K HA -0.164 4.156 4.320 0.000 0.000 0.204 44 K C 2.185 178.835 176.600 0.083 0.000 1.050 44 K CA 1.157 57.490 56.287 0.077 0.000 0.942 44 K CB -0.274 32.270 32.500 0.074 0.000 0.724 44 K HN 0.139 nan 8.250 nan 0.000 0.446 45 Y N 1.759 122.082 120.300 0.037 0.000 2.242 45 Y HA -0.232 4.318 4.550 0.000 0.000 0.291 45 Y C 2.537 178.455 175.900 0.030 0.000 1.137 45 Y CA 1.447 59.568 58.100 0.035 0.000 1.181 45 Y CB -0.013 38.472 38.460 0.043 0.000 0.989 45 Y HN 0.032 nan 8.280 nan 0.000 0.527 46 Q N 0.719 120.652 119.800 0.221 0.000 2.124 46 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 46 Q C 2.015 178.052 176.000 0.062 0.000 0.977 46 Q CA 2.146 58.035 55.803 0.143 0.000 0.850 46 Q CB -0.245 28.555 28.738 0.103 0.000 0.901 46 Q HN 0.510 nan 8.270 nan 0.000 0.429 47 E N -0.719 119.501 120.200 0.033 0.000 2.046 47 E HA -0.014 4.336 4.350 0.000 0.000 0.190 47 E C 1.744 178.321 176.600 -0.037 0.000 0.982 47 E CA 1.285 57.686 56.400 0.002 0.000 0.800 47 E CB -0.444 29.258 29.700 0.003 0.000 0.756 47 E HN 0.408 nan 8.360 nan 0.000 0.449 48 A N 0.471 123.236 122.820 -0.092 0.000 1.902 48 A HA -0.160 4.160 4.320 0.000 0.000 0.217 48 A C 2.159 179.648 177.584 -0.158 0.000 1.181 48 A CA 1.504 53.443 52.037 -0.164 0.000 0.623 48 A CB -0.795 18.022 19.000 -0.306 0.000 0.818 48 A HN 0.369 nan 8.150 nan 0.000 0.443 49 L N -0.250 120.882 121.223 -0.152 0.000 2.046 49 L HA -0.049 4.291 4.340 0.000 0.000 0.208 49 L C 2.685 179.549 176.870 -0.011 0.000 1.077 49 L CA 2.140 56.948 54.840 -0.053 0.000 0.747 49 L CB -0.805 41.305 42.059 0.084 0.000 0.896 49 L HN 0.348 nan 8.230 nan 0.000 0.432 50 A N -0.929 121.890 122.820 -0.002 0.000 1.972 50 A HA -0.210 4.110 4.320 0.000 0.000 0.219 50 A C 2.230 179.810 177.584 -0.007 0.000 1.169 50 A CA 1.814 53.853 52.037 0.004 0.000 0.635 50 A CB -0.452 18.554 19.000 0.010 0.000 0.810 50 A HN 0.524 nan 8.150 nan 0.000 0.446 51 K N -1.580 118.807 120.400 -0.021 0.000 2.426 51 K HA 0.239 4.559 4.320 0.000 0.000 0.193 51 K C 0.960 177.545 176.600 -0.025 0.000 1.028 51 K CA 0.436 56.710 56.287 -0.022 0.000 1.047 51 K CB 0.049 32.532 32.500 -0.028 0.000 0.821 51 K HN 0.615 nan 8.250 nan 0.000 0.513 52 G N 2.744 111.527 108.800 -0.030 0.000 2.176 52 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 52 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 52 G C -0.487 174.390 174.900 -0.038 0.000 1.024 52 G CA 0.278 45.362 45.100 -0.026 0.000 0.755 52 G HN 0.362 nan 8.290 nan 0.000 0.507 53 D N 0.505 120.868 120.400 -0.061 0.000 2.483 53 D HA 0.416 5.056 4.640 0.000 0.000 0.220 53 D C 1.689 177.936 176.300 -0.088 0.000 1.173 53 D CA -0.054 53.906 54.000 -0.067 0.000 0.964 53 D CB 0.721 41.478 40.800 -0.072 0.000 1.046 53 D HN 0.056 nan 8.370 nan 0.000 0.517 54 V N 3.089 122.969 119.914 -0.057 0.000 2.343 54 V HA -0.220 3.900 4.120 0.000 0.000 0.247 54 V C 2.478 178.545 176.094 -0.045 0.000 1.051 54 V CA 1.720 63.991 62.300 -0.047 0.000 1.036 54 V CB -0.701 31.112 31.823 -0.017 0.000 0.654 54 V HN 0.509 nan 8.190 nan 0.000 0.451 55 T N 0.517 115.049 114.554 -0.036 0.000 2.720 55 T HA -0.197 4.153 4.350 0.000 0.000 0.268 55 T C 2.072 176.749 174.700 -0.038 0.000 1.037 55 T CA 1.825 63.909 62.100 -0.026 0.000 1.144 55 T CB -0.417 68.439 68.868 -0.019 0.000 0.864 55 T HN 0.590 nan 8.240 nan 0.000 0.444 56 A N 1.163 123.944 122.820 -0.065 0.000 1.898 56 A HA -0.146 4.174 4.320 0.000 0.000 0.216 56 A C 2.271 179.778 177.584 -0.128 0.000 1.181 56 A CA 1.521 53.508 52.037 -0.082 0.000 0.620 56 A CB -0.647 18.294 19.000 -0.098 0.000 0.819 56 A HN 0.552 nan 8.150 nan 0.000 0.442 57 Q N -0.518 119.146 119.800 -0.228 0.000 2.096 57 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 57 Q C 2.029 178.033 176.000 0.006 0.000 0.982 57 Q CA 1.681 57.267 55.803 -0.363 0.000 0.850 57 Q CB -0.342 28.159 28.738 -0.395 0.000 0.901 57 Q HN 0.743 nan 8.270 nan 0.000 0.422 58 I N 0.345 120.926 120.570 0.018 0.000 2.252 58 I HA -0.236 3.934 4.170 0.000 0.000 0.245 58 I C 2.349 178.505 176.117 0.065 0.000 1.102 58 I CA 0.822 62.160 61.300 0.065 0.000 1.385 58 I CB -0.337 37.686 38.000 0.038 0.000 1.064 58 I HN 0.158 nan 8.210 nan 0.000 0.414 59 A N 0.676 123.518 122.820 0.037 0.000 2.019 59 A HA -0.111 4.209 4.320 0.000 0.000 0.219 59 A C 2.190 179.814 177.584 0.067 0.000 1.164 59 A CA 1.247 53.308 52.037 0.039 0.000 0.644 59 A CB -0.684 18.327 19.000 0.018 0.000 0.805 59 A HN 0.425 nan 8.150 nan 0.000 0.449 60 L N -0.704 120.575 121.223 0.093 0.000 2.492 60 L HA -0.113 4.227 4.340 0.000 0.000 0.223 60 L C 2.533 179.515 176.870 0.188 0.000 1.132 60 L CA 0.337 55.268 54.840 0.152 0.000 0.850 60 L CB -0.409 41.776 42.059 0.209 0.000 0.966 60 L HN 0.483 nan 8.230 nan 0.000 0.454 61 Q N 0.388 120.293 119.800 0.174 0.000 2.061 61 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 61 Q C -0.339 175.734 176.000 0.121 0.000 0.984 61 Q CA 1.621 57.512 55.803 0.147 0.000 0.846 61 Q CB -1.146 27.665 28.738 0.122 0.000 0.902 61 Q HN 0.433 nan 8.270 nan 0.000 0.421 62 P HA -0.177 nan 4.420 nan 0.000 0.215 62 P C 0.914 178.312 177.300 0.162 0.000 1.157 62 P CA 1.946 65.112 63.100 0.109 0.000 0.868 62 P CB -0.105 31.633 31.700 0.064 0.000 0.788 63 A N -0.468 122.446 122.820 0.156 0.000 1.930 63 A HA -0.134 4.186 4.320 0.000 0.000 0.217 63 A C 2.120 179.831 177.584 0.213 0.000 1.175 63 A CA 1.067 53.228 52.037 0.207 0.000 0.627 63 A CB -1.568 17.529 19.000 0.162 0.000 0.815 63 A HN 0.126 nan 8.150 nan 0.000 0.443 64 L N -0.108 121.209 121.223 0.156 0.000 2.056 64 L HA -0.112 4.228 4.340 0.000 0.000 0.207 64 L C 2.232 179.149 176.870 0.079 0.000 1.078 64 L CA 2.652 57.552 54.840 0.100 0.000 0.749 64 L CB -0.850 41.240 42.059 0.053 0.000 0.901 64 L HN 0.546 nan 8.230 nan 0.000 0.433 65 K N -1.032 119.429 120.400 0.103 0.000 2.057 65 K HA -0.234 4.086 4.320 0.000 0.000 0.206 65 K C 2.209 178.885 176.600 0.126 0.000 1.050 65 K CA 1.447 57.785 56.287 0.085 0.000 0.935 65 K CB -0.355 32.202 32.500 0.095 0.000 0.715 65 K HN 0.229 nan 8.250 nan 0.000 0.439 66 F N 1.604 121.591 119.950 0.061 0.000 2.075 66 F HA -0.181 4.346 4.527 0.000 0.000 0.297 66 F C 1.504 177.331 175.800 0.046 0.000 1.113 66 F CA 2.125 60.183 58.000 0.096 0.000 1.218 66 F CB -0.145 38.956 39.000 0.167 0.000 0.984 66 F HN 0.140 nan 8.300 nan 0.000 0.472 67 N N -0.268 118.486 118.700 0.090 0.000 2.216 67 N HA -0.023 4.717 4.740 0.000 0.000 0.183 67 N C 1.989 177.451 175.510 -0.079 0.000 1.017 67 N CA 0.963 54.024 53.050 0.018 0.000 0.861 67 N CB -0.610 37.997 38.487 0.199 0.000 0.986 67 N HN 0.399 nan 8.380 nan 0.000 0.428 68 G N 0.220 108.988 108.800 -0.053 0.000 2.402 68 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 68 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 68 G C 1.555 176.370 174.900 -0.142 0.000 1.162 68 G CA 0.855 45.902 45.100 -0.088 0.000 0.777 68 G HN 0.383 nan 8.290 nan 0.000 0.539 69 G N 0.762 109.454 108.800 -0.180 0.000 2.422 69 G HA2 0.076 4.036 3.960 0.000 0.000 0.218 69 G HA3 0.076 4.036 3.960 0.000 0.000 0.218 69 G C 1.759 176.425 174.900 -0.390 0.000 1.146 69 G CA 1.334 46.285 45.100 -0.250 0.000 0.769 69 G HN 0.575 nan 8.290 nan 0.000 0.547 70 G N -0.023 108.423 108.800 -0.589 0.000 2.418 70 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 70 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 70 G C 1.618 176.280 174.900 -0.397 0.000 1.158 70 G CA 1.410 45.926 45.100 -0.975 0.000 0.771 70 G HN 0.518 nan 8.290 nan 0.000 0.545 71 H N 0.940 119.836 119.070 -0.291 0.000 2.293 71 H HA 0.060 4.616 4.556 0.000 0.000 0.300 71 H C 2.555 177.812 175.328 -0.118 0.000 1.082 71 H CA 1.498 57.523 56.048 -0.038 0.000 1.308 71 H CB -0.385 29.377 29.762 -0.000 0.000 1.375 71 H HN 0.329 nan 8.280 nan 0.000 0.495 72 I N 0.323 120.742 120.570 -0.252 0.000 2.127 72 I HA -0.342 3.828 4.170 0.000 0.000 0.241 72 I C 2.077 177.976 176.117 -0.363 0.000 1.075 72 I CA 1.521 62.622 61.300 -0.330 0.000 1.334 72 I CB -0.354 37.471 38.000 -0.292 0.000 1.040 72 I HN 0.317 nan 8.210 nan 0.000 0.405 73 N N 0.253 118.663 118.700 -0.483 0.000 2.084 73 N HA -0.190 4.550 4.740 0.000 0.000 0.190 73 N C 1.845 176.916 175.510 -0.732 0.000 1.030 73 N CA 1.615 54.212 53.050 -0.755 0.000 0.849 73 N CB -0.745 36.846 38.487 -1.494 0.000 1.012 73 N HN 0.476 nan 8.380 nan 0.000 0.423 74 H N 0.054 118.748 119.070 -0.627 0.000 2.423 74 H HA 0.159 4.715 4.556 0.000 0.000 0.297 74 H C 2.113 176.918 175.328 -0.870 0.000 1.075 74 H CA 1.226 56.775 56.048 -0.831 0.000 1.342 74 H CB -0.068 29.069 29.762 -1.042 0.000 1.395 74 H HN 0.112 nan 8.280 nan 0.000 0.530 75 S N 0.056 115.566 115.700 -0.316 0.000 2.368 75 S HA -0.122 4.348 4.470 0.000 0.000 0.225 75 S C 2.176 176.760 174.600 -0.025 0.000 1.030 75 S CA 1.231 59.434 58.200 0.006 0.000 0.999 75 S CB -0.173 63.001 63.200 -0.044 0.000 0.844 75 S HN 0.302 nan 8.310 nan 0.000 0.459 76 I N 0.288 120.812 120.570 -0.078 0.000 2.202 76 I HA -0.147 4.023 4.170 0.000 0.000 0.242 76 I C 2.136 178.307 176.117 0.089 0.000 1.091 76 I CA 1.019 62.342 61.300 0.039 0.000 1.368 76 I CB -0.361 37.705 38.000 0.109 0.000 1.058 76 I HN 0.181 nan 8.210 nan 0.000 0.410 77 F N 1.242 121.070 119.950 -0.204 0.000 2.087 77 F HA -0.272 4.255 4.527 0.000 0.000 0.299 77 F C 2.136 177.933 175.800 -0.004 0.000 1.100 77 F CA 1.497 59.381 58.000 -0.193 0.000 1.226 77 F CB -0.782 37.997 39.000 -0.369 0.000 0.983 77 F HN 0.075 nan 8.300 nan 0.000 0.479 78 W N 0.053 121.415 121.300 0.103 0.000 2.338 78 W HA -0.255 4.405 4.660 -0.000 0.000 0.304 78 W C 2.693 179.238 176.519 0.043 0.000 1.212 78 W CA 1.283 58.643 57.345 0.024 0.000 1.264 78 W CB -1.242 28.244 29.460 0.042 0.000 1.142 78 W HN 0.103 nan 8.180 nan 0.000 0.512 79 T N -2.584 112.124 114.554 0.257 0.000 2.995 79 T HA -0.110 4.240 4.350 0.000 0.000 0.269 79 T C 1.161 175.921 174.700 0.101 0.000 1.091 79 T CA 1.349 63.552 62.100 0.172 0.000 1.128 79 T CB -0.768 68.177 68.868 0.128 0.000 0.891 79 T HN 0.266 nan 8.240 nan 0.000 0.492 80 N N 0.391 119.115 118.700 0.039 0.000 2.512 80 N HA 0.188 4.928 4.740 0.000 0.000 0.183 80 N C -0.125 175.289 175.510 -0.160 0.000 1.073 80 N CA 0.136 53.147 53.050 -0.065 0.000 0.911 80 N CB -0.067 38.384 38.487 -0.060 0.000 0.964 80 N HN 0.442 nan 8.380 nan 0.000 0.447 81 L N -0.566 120.601 121.223 -0.093 0.000 2.333 81 L HA 0.540 4.880 4.340 0.000 0.000 0.269 81 L C -0.237 176.560 176.870 -0.122 0.000 1.010 81 L CA -0.679 54.065 54.840 -0.161 0.000 0.818 81 L CB 2.002 43.937 42.059 -0.207 0.000 1.306 81 L HN -0.215 nan 8.230 nan 0.000 0.430 82 S N 0.685 116.230 115.700 -0.259 0.000 2.535 82 S HA 0.437 4.907 4.470 0.000 0.000 0.272 82 S C -2.341 172.102 174.600 -0.262 0.000 1.149 82 S CA -0.900 57.139 58.200 -0.268 0.000 0.888 82 S CB 2.042 65.196 63.200 -0.076 0.000 1.110 82 S HN 0.423 nan 8.310 nan 0.000 0.463 83 P HA -0.007 nan 4.420 nan 0.000 0.220 83 P C 0.178 177.449 177.300 -0.048 0.000 1.148 83 P CA 1.023 64.035 63.100 -0.146 0.000 0.803 83 P CB -0.080 31.546 31.700 -0.124 0.000 0.782 84 N N -0.252 118.427 118.700 -0.035 0.000 2.279 84 N HA 0.129 4.869 4.740 0.000 0.000 0.226 84 N C 1.195 176.717 175.510 0.019 0.000 1.126 84 N CA 0.098 53.152 53.050 0.006 0.000 0.846 84 N CB 0.089 38.586 38.487 0.017 0.000 1.050 84 N HN 0.126 nan 8.380 nan 0.000 0.502 85 G N -0.406 108.391 108.800 -0.005 0.000 2.546 85 G HA2 0.535 4.495 3.960 0.000 0.000 0.239 85 G HA3 0.535 4.495 3.960 0.000 0.000 0.239 85 G C 0.543 175.487 174.900 0.074 0.000 1.476 85 G CA 0.239 45.351 45.100 0.021 0.000 1.064 85 G HN 0.400 nan 8.290 nan 0.000 0.561 86 G N -2.712 106.168 108.800 0.133 0.000 2.627 86 G HA2 0.471 4.431 3.960 0.000 0.000 0.214 86 G HA3 0.471 4.431 3.960 0.000 0.000 0.214 86 G C 0.950 176.046 174.900 0.328 0.000 1.331 86 G CA 0.466 45.694 45.100 0.213 0.000 0.891 86 G HN 2.730 nan 8.290 nan 0.000 0.539 87 G N -0.946 107.985 108.800 0.217 0.000 2.569 87 G HA2 0.133 4.093 3.960 0.000 0.000 0.259 87 G HA3 0.133 4.093 3.960 0.000 0.000 0.259 87 G C -0.066 174.766 174.900 -0.114 0.000 1.263 87 G CA 1.170 46.307 45.100 0.062 0.000 0.928 87 G HN 1.599 nan 8.290 nan 0.000 0.572 88 E N 1.096 121.020 120.200 -0.461 0.000 2.277 88 E HA 0.553 4.903 4.350 0.000 0.000 0.266 88 E C -2.201 173.830 176.600 -0.948 0.000 0.901 88 E CA -1.580 54.164 56.400 -1.093 0.000 0.782 88 E CB 2.559 31.568 29.700 -1.151 0.000 1.228 88 E HN 0.507 nan 8.360 nan 0.000 0.424 89 P HA 0.225 nan 4.420 nan 0.000 0.277 89 P C -0.978 176.082 177.300 -0.400 0.000 1.271 89 P CA -0.340 62.380 63.100 -0.634 0.000 0.795 89 P CB 1.261 32.577 31.700 -0.641 0.000 1.101 90 K N -1.203 119.073 120.400 -0.207 0.000 2.261 90 K HA 0.593 4.913 4.320 0.000 0.000 0.242 90 K C 0.528 177.068 176.600 -0.099 0.000 1.083 90 K CA -0.229 55.968 56.287 -0.151 0.000 0.880 90 K CB 0.667 33.109 32.500 -0.097 0.000 1.353 90 K HN 0.725 nan 8.250 nan 0.000 0.486 91 G N 0.977 109.735 108.800 -0.070 0.000 2.614 91 G HA2 -0.383 3.577 3.960 0.000 0.000 0.303 91 G HA3 -0.383 3.577 3.960 0.000 0.000 0.303 91 G C 0.758 175.639 174.900 -0.032 0.000 1.270 91 G CA 0.868 45.948 45.100 -0.034 0.000 0.988 91 G HN 0.735 nan 8.290 nan 0.000 0.551 92 E N -0.469 119.742 120.200 0.019 0.000 2.058 92 E HA -0.153 4.197 4.350 0.000 0.000 0.194 92 E C 2.638 179.194 176.600 -0.074 0.000 0.997 92 E CA 1.430 57.867 56.400 0.062 0.000 0.801 92 E CB -0.163 29.666 29.700 0.215 0.000 0.746 92 E HN 0.383 nan 8.360 nan 0.000 0.450 93 L N 1.143 122.241 121.223 -0.209 0.000 2.012 93 L HA -0.183 4.157 4.340 0.000 0.000 0.210 93 L C 2.240 178.911 176.870 -0.332 0.000 1.073 93 L CA 1.486 56.007 54.840 -0.532 0.000 0.748 93 L CB -0.639 41.213 42.059 -0.345 0.000 0.891 93 L HN 0.153 nan 8.230 nan 0.000 0.431 94 L N -0.452 120.632 121.223 -0.232 0.000 2.083 94 L HA -0.190 4.150 4.340 0.000 0.000 0.209 94 L C 2.413 179.208 176.870 -0.125 0.000 1.083 94 L CA 1.754 56.468 54.840 -0.208 0.000 0.752 94 L CB -0.740 41.186 42.059 -0.221 0.000 0.899 94 L HN 0.442 nan 8.230 nan 0.000 0.433 95 E N -0.769 119.374 120.200 -0.096 0.000 2.072 95 E HA -0.193 4.157 4.350 0.000 0.000 0.191 95 E C 2.143 178.726 176.600 -0.029 0.000 0.985 95 E CA 1.015 57.389 56.400 -0.043 0.000 0.801 95 E CB -0.155 29.538 29.700 -0.012 0.000 0.750 95 E HN 0.646 nan 8.360 nan 0.000 0.452 96 A N 1.046 123.833 122.820 -0.054 0.000 1.933 96 A HA -0.173 4.147 4.320 0.000 0.000 0.218 96 A C 2.095 179.666 177.584 -0.022 0.000 1.175 96 A CA 1.006 53.035 52.037 -0.014 0.000 0.628 96 A CB -0.528 18.449 19.000 -0.039 0.000 0.814 96 A HN 0.180 nan 8.150 nan 0.000 0.444 97 I N -0.662 119.884 120.570 -0.040 0.000 2.113 97 I HA -0.286 3.884 4.170 0.000 0.000 0.238 97 I C 2.470 178.681 176.117 0.156 0.000 1.070 97 I CA 1.857 63.211 61.300 0.090 0.000 1.332 97 I CB -0.351 37.601 38.000 -0.079 0.000 1.044 97 I HN 0.246 nan 8.210 nan 0.000 0.402 98 K N 0.245 120.690 120.400 0.075 0.000 2.152 98 K HA -0.226 4.094 4.320 0.000 0.000 0.206 98 K C 2.225 178.850 176.600 0.042 0.000 1.048 98 K CA 1.274 57.606 56.287 0.075 0.000 0.933 98 K CB -0.221 32.301 32.500 0.036 0.000 0.721 98 K HN 0.251 nan 8.250 nan 0.000 0.447 99 R N 0.949 121.453 120.500 0.006 0.000 2.062 99 R HA -0.126 4.214 4.340 0.000 0.000 0.229 99 R C 0.926 177.173 176.300 -0.089 0.000 1.128 99 R CA 1.878 57.965 56.100 -0.021 0.000 0.960 99 R CB 0.003 30.300 30.300 -0.006 0.000 0.855 99 R HN 0.115 nan 8.270 nan 0.000 0.432 100 D N -0.791 119.486 120.400 -0.204 0.000 2.323 100 D HA -0.037 4.603 4.640 0.000 0.000 0.209 100 D C 0.612 176.457 176.300 -0.758 0.000 0.973 100 D CA 0.881 54.564 54.000 -0.529 0.000 0.874 100 D CB 0.262 40.597 40.800 -0.776 0.000 0.930 100 D HN 0.299 nan 8.370 nan 0.000 0.521 101 F N -1.286 118.682 119.950 0.030 0.000 2.781 101 F HA 0.327 4.854 4.527 0.000 0.000 0.322 101 F C 1.810 177.632 175.800 0.036 0.000 1.108 101 F CA -0.049 57.984 58.000 0.055 0.000 1.179 101 F CB 1.292 40.376 39.000 0.139 0.000 1.072 101 F HN -0.007 nan 8.300 nan 0.000 0.545 102 G N 0.889 109.768 108.800 0.132 0.000 2.579 102 G HA2 -0.244 3.716 3.960 0.000 0.000 0.222 102 G HA3 -0.244 3.716 3.960 0.000 0.000 0.222 102 G C 0.306 175.259 174.900 0.088 0.000 1.201 102 G CA 0.203 45.355 45.100 0.088 0.000 0.710 102 G HN 0.834 nan 8.290 nan 0.000 0.516 103 S N -1.616 114.160 115.700 0.128 0.000 2.655 103 S HA 0.619 5.089 4.470 0.000 0.000 0.266 103 S C 0.277 174.973 174.600 0.159 0.000 1.149 103 S CA 0.389 58.657 58.200 0.114 0.000 0.818 103 S CB 0.819 64.061 63.200 0.070 0.000 1.130 103 S HN 1.317 nan 8.310 nan 0.000 0.476 104 F N 1.758 121.708 119.950 -0.001 0.000 2.113 104 F HA 0.045 4.572 4.527 0.000 0.000 0.297 104 F C 1.763 177.560 175.800 -0.006 0.000 1.103 104 F CA 2.244 60.240 58.000 -0.008 0.000 1.248 104 F CB -0.637 38.296 39.000 -0.112 0.000 0.999 104 F HN 0.666 nan 8.300 nan 0.000 0.475 105 D N 0.517 120.852 120.400 -0.109 0.000 2.123 105 D HA -0.191 4.449 4.640 0.000 0.000 0.196 105 D C 2.171 178.307 176.300 -0.274 0.000 0.992 105 D CA 1.506 55.352 54.000 -0.256 0.000 0.833 105 D CB -0.341 40.397 40.800 -0.104 0.000 0.954 105 D HN 0.356 nan 8.370 nan 0.000 0.455 106 K N -0.460 119.865 120.400 -0.124 0.000 2.148 106 K HA -0.106 4.214 4.320 0.000 0.000 0.204 106 K C 2.005 178.521 176.600 -0.140 0.000 1.050 106 K CA 0.435 56.672 56.287 -0.083 0.000 0.942 106 K CB -0.193 32.327 32.500 0.032 0.000 0.724 106 K HN 0.130 nan 8.250 nan 0.000 0.446 107 F N 2.467 122.226 119.950 -0.319 0.000 2.113 107 F HA -0.145 4.382 4.527 0.000 0.000 0.297 107 F C 1.946 177.426 175.800 -0.533 0.000 1.103 107 F CA 1.465 59.157 58.000 -0.515 0.000 1.248 107 F CB -0.070 38.626 39.000 -0.507 0.000 0.999 107 F HN -0.204 nan 8.300 nan 0.000 0.475 108 K N 0.287 120.086 120.400 -1.001 0.000 2.063 108 K HA -0.253 4.067 4.320 0.000 0.000 0.208 108 K C 2.171 178.353 176.600 -0.697 0.000 1.048 108 K CA 2.011 57.563 56.287 -1.226 0.000 0.928 108 K CB -0.377 31.258 32.500 -1.443 0.000 0.713 108 K HN 0.429 nan 8.250 nan 0.000 0.442 109 E N 0.554 120.454 120.200 -0.500 0.000 2.058 109 E HA -0.182 4.168 4.350 0.000 0.000 0.194 109 E C 2.104 178.555 176.600 -0.248 0.000 0.997 109 E CA 1.237 57.458 56.400 -0.298 0.000 0.801 109 E CB 0.179 29.752 29.700 -0.212 0.000 0.746 109 E HN 0.095 nan 8.360 nan 0.000 0.450 110 K N 0.374 120.604 120.400 -0.283 0.000 2.002 110 K HA -0.179 4.141 4.320 0.000 0.000 0.209 110 K C 2.252 178.711 176.600 -0.235 0.000 1.048 110 K CA 0.858 57.017 56.287 -0.213 0.000 0.930 110 K CB -0.348 32.042 32.500 -0.183 0.000 0.714 110 K HN 0.120 nan 8.250 nan 0.000 0.438 111 L N 1.325 122.305 121.223 -0.406 0.000 2.046 111 L HA -0.134 4.206 4.340 0.000 0.000 0.208 111 L C 2.074 178.866 176.870 -0.131 0.000 1.077 111 L CA 1.910 56.580 54.840 -0.283 0.000 0.747 111 L CB -0.906 40.897 42.059 -0.426 0.000 0.896 111 L HN 0.125 nan 8.230 nan 0.000 0.432 112 T N -0.096 114.411 114.554 -0.077 0.000 2.708 112 T HA -0.162 4.188 4.350 0.000 0.000 0.266 112 T C 1.894 176.552 174.700 -0.069 0.000 1.037 112 T CA 1.447 63.535 62.100 -0.020 0.000 1.146 112 T CB -0.528 68.350 68.868 0.016 0.000 0.865 112 T HN 0.521 nan 8.240 nan 0.000 0.435 113 A N 1.264 124.034 122.820 -0.083 0.000 1.933 113 A HA 0.198 4.518 4.320 0.000 0.000 0.218 113 A C 2.607 180.161 177.584 -0.049 0.000 1.175 113 A CA 1.750 53.749 52.037 -0.064 0.000 0.628 113 A CB -0.980 17.983 19.000 -0.061 0.000 0.814 113 A HN 0.505 nan 8.150 nan 0.000 0.444 114 A N -0.536 122.254 122.820 -0.049 0.000 1.898 114 A HA -0.037 4.283 4.320 0.000 0.000 0.216 114 A C 2.438 180.005 177.584 -0.029 0.000 1.181 114 A CA 1.998 54.023 52.037 -0.021 0.000 0.620 114 A CB -0.764 18.235 19.000 -0.002 0.000 0.819 114 A HN 0.449 nan 8.150 nan 0.000 0.442 115 S N -0.433 115.231 115.700 -0.061 0.000 2.368 115 S HA -0.095 4.375 4.470 0.000 0.000 0.224 115 S C 1.785 176.339 174.600 -0.076 0.000 1.029 115 S CA 1.364 59.514 58.200 -0.084 0.000 0.988 115 S CB -0.344 62.771 63.200 -0.142 0.000 0.838 115 S HN 0.313 nan 8.310 nan 0.000 0.462 116 V N 1.594 121.463 119.914 -0.076 0.000 2.809 116 V HA -0.033 4.087 4.120 0.000 0.000 0.256 116 V C 2.386 178.451 176.094 -0.047 0.000 1.080 116 V CA 1.602 63.859 62.300 -0.072 0.000 1.102 116 V CB -1.110 30.668 31.823 -0.074 0.000 0.705 116 V HN 0.589 nan 8.190 nan 0.000 0.475 117 G N -0.313 108.465 108.800 -0.036 0.000 2.650 117 G HA2 -0.024 3.936 3.960 0.000 0.000 0.214 117 G HA3 -0.024 3.936 3.960 0.000 0.000 0.214 117 G C 0.692 175.582 174.900 -0.016 0.000 1.136 117 G CA 0.050 45.137 45.100 -0.022 0.000 0.789 117 G HN 0.372 nan 8.290 nan 0.000 0.536 118 V N 1.462 121.365 119.914 -0.019 0.000 2.493 118 V HA 0.018 4.138 4.120 0.000 0.000 0.292 118 V C 0.193 176.269 176.094 -0.030 0.000 1.016 118 V CA 0.388 62.677 62.300 -0.017 0.000 1.097 118 V CB 0.673 32.483 31.823 -0.022 0.000 0.947 118 V HN 0.388 nan 8.190 nan 0.000 0.479 119 Q N 4.110 123.892 119.800 -0.029 0.000 2.349 119 Q HA 0.547 4.887 4.340 0.000 0.000 0.254 119 Q C 0.826 176.786 176.000 -0.067 0.000 0.980 119 Q CA 0.542 56.323 55.803 -0.037 0.000 0.924 119 Q CB 1.406 30.128 28.738 -0.025 0.000 1.209 119 Q HN 1.098 nan 8.270 nan 0.000 0.445 120 G N 2.066 110.811 108.800 -0.091 0.000 2.484 120 G HA2 -0.216 3.744 3.960 0.000 0.000 0.225 120 G HA3 -0.216 3.744 3.960 0.000 0.000 0.225 120 G C -0.595 174.151 174.900 -0.257 0.000 1.250 120 G CA -0.639 44.366 45.100 -0.158 0.000 0.926 120 G HN 0.523 nan 8.290 nan 0.000 0.581 121 S N 0.459 115.894 115.700 -0.440 0.000 2.554 121 S HA 0.806 5.277 4.470 0.000 0.000 0.278 121 S C 0.695 175.004 174.600 -0.486 0.000 1.242 121 S CA 0.779 58.482 58.200 -0.828 0.000 1.051 121 S CB 1.195 63.307 63.200 -1.814 0.000 0.986 121 S HN 2.219 nan 8.310 nan 0.000 0.502 122 G N 0.647 109.263 108.800 -0.306 0.000 2.325 122 G HA2 0.476 4.436 3.960 0.000 0.000 0.295 122 G HA3 0.476 4.436 3.960 0.000 0.000 0.295 122 G C -2.639 172.377 174.900 0.193 0.000 1.274 122 G CA -0.867 44.330 45.100 0.163 0.000 0.857 122 G HN 0.542 nan 8.290 nan 0.000 0.499 123 W N -0.744 120.578 121.300 0.036 0.000 3.033 123 W HA 0.675 5.335 4.660 0.000 0.000 0.336 123 W C 0.266 176.676 176.519 -0.181 0.000 1.173 123 W CA -0.268 56.975 57.345 -0.169 0.000 1.185 123 W CB 2.335 31.624 29.460 -0.286 0.000 1.425 123 W HN 0.923 nan 8.180 nan 0.000 0.536 124 G N 0.748 109.474 108.800 -0.124 0.000 2.388 124 G HA2 0.667 4.627 3.960 0.000 0.000 0.330 124 G HA3 0.667 4.627 3.960 0.000 0.000 0.330 124 G C -2.142 172.630 174.900 -0.212 0.000 1.142 124 G CA -0.519 44.536 45.100 -0.075 0.000 0.908 124 G HN 0.429 nan 8.290 nan 0.000 0.473 125 W N 0.826 122.186 121.300 0.100 0.000 3.032 125 W HA 0.511 5.171 4.660 0.000 0.000 0.335 125 W C -0.832 175.775 176.519 0.147 0.000 1.154 125 W CA -0.911 56.502 57.345 0.113 0.000 1.204 125 W CB 2.440 31.953 29.460 0.089 0.000 1.416 125 W HN 0.459 nan 8.180 nan 0.000 0.521 126 L N 3.227 124.749 121.223 0.498 0.000 2.280 126 L HA 0.929 5.269 4.340 0.000 0.000 0.287 126 L C -0.120 177.020 176.870 0.450 0.000 1.023 126 L CA 0.052 55.179 54.840 0.479 0.000 0.819 126 L CB 0.406 42.804 42.059 0.565 0.000 1.212 126 L HN 0.461 nan 8.230 nan 0.000 0.420 127 G N 3.166 112.198 108.800 0.387 0.000 3.042 127 G HA2 0.545 4.505 3.960 0.000 0.000 0.278 127 G HA3 0.545 4.505 3.960 0.000 0.000 0.278 127 G C -1.838 173.289 174.900 0.379 0.000 1.371 127 G CA -0.557 44.731 45.100 0.313 0.000 1.009 127 G HN 0.441 nan 8.290 nan 0.000 0.523 128 F N 1.080 121.129 119.950 0.166 0.000 2.493 128 F HA 0.486 5.013 4.527 0.000 0.000 0.329 128 F C -0.267 175.610 175.800 0.129 0.000 1.126 128 F CA -1.434 56.674 58.000 0.179 0.000 0.937 128 F CB 2.000 41.100 39.000 0.168 0.000 1.146 128 F HN 0.323 nan 8.300 nan 0.000 0.442 129 N N 6.119 124.531 118.700 -0.481 0.000 2.469 129 N HA 0.119 4.859 4.740 0.000 0.000 0.239 129 N C 0.620 175.777 175.510 -0.589 0.000 1.053 129 N CA 0.094 52.948 53.050 -0.327 0.000 0.937 129 N CB 0.828 39.264 38.487 -0.086 0.000 1.163 129 N HN 0.773 nan 8.380 nan 0.000 0.509 130 K N 2.222 122.450 120.400 -0.286 0.000 2.147 130 K HA -0.152 4.168 4.320 0.000 0.000 0.205 130 K C 0.988 177.510 176.600 -0.130 0.000 1.049 130 K CA 1.384 57.604 56.287 -0.111 0.000 0.936 130 K CB 0.366 32.905 32.500 0.065 0.000 0.722 130 K HN 0.536 nan 8.250 nan 0.000 0.446 131 E N 0.289 120.404 120.200 -0.141 0.000 2.047 131 E HA -0.097 4.253 4.350 0.000 0.000 0.191 131 E C 1.880 178.366 176.600 -0.191 0.000 0.987 131 E CA 0.936 57.262 56.400 -0.125 0.000 0.799 131 E CB 0.160 29.803 29.700 -0.095 0.000 0.752 131 E HN 0.097 nan 8.360 nan 0.000 0.449 132 R N -0.534 119.781 120.500 -0.308 0.000 2.276 132 R HA 0.131 4.471 4.340 0.000 0.000 0.196 132 R C 0.973 176.948 176.300 -0.540 0.000 0.961 132 R CA 0.789 56.582 56.100 -0.511 0.000 1.024 132 R CB -0.056 29.708 30.300 -0.893 0.000 0.940 132 R HN 0.312 nan 8.270 nan 0.000 0.480 133 G N 2.457 111.002 108.800 -0.425 0.000 2.246 133 G HA2 -0.289 3.671 3.960 0.000 0.000 0.273 133 G HA3 -0.289 3.671 3.960 0.000 0.000 0.273 133 G C -0.105 174.697 174.900 -0.163 0.000 1.055 133 G CA 1.050 46.001 45.100 -0.249 0.000 0.851 133 G HN 0.744 nan 8.290 nan 0.000 0.500 134 H N -3.210 115.597 119.070 -0.438 0.000 2.990 134 H HA 0.705 5.261 4.556 0.000 0.000 0.343 134 H C -0.015 175.198 175.328 -0.192 0.000 1.270 134 H CA -1.696 54.251 56.048 -0.167 0.000 1.118 134 H CB 1.134 30.829 29.762 -0.110 0.000 1.861 134 H HN 0.119 nan 8.280 nan 0.000 0.544 135 L N 0.979 122.294 121.223 0.154 0.000 2.452 135 L HA 0.218 4.558 4.340 0.000 0.000 0.267 135 L C 0.009 176.886 176.870 0.012 0.000 1.188 135 L CA 0.210 55.178 54.840 0.213 0.000 0.821 135 L CB 0.927 43.172 42.059 0.310 0.000 1.102 135 L HN 0.642 nan 8.230 nan 0.000 0.470 136 Q N 1.635 121.593 119.800 0.263 0.000 2.386 136 Q HA 0.491 4.831 4.340 0.000 0.000 0.274 136 Q C -1.652 174.567 176.000 0.365 0.000 1.011 136 Q CA -0.550 55.390 55.803 0.228 0.000 0.867 136 Q CB 2.458 31.247 28.738 0.085 0.000 1.409 136 Q HN 0.517 nan 8.270 nan 0.000 0.395 137 I N 2.190 122.978 120.570 0.363 0.000 2.437 137 I HA 0.832 5.002 4.170 0.000 0.000 0.298 137 I C -0.337 175.907 176.117 0.212 0.000 0.984 137 I CA -0.488 60.984 61.300 0.287 0.000 1.214 137 I CB 1.775 39.899 38.000 0.207 0.000 1.365 137 I HN 0.726 nan 8.210 nan 0.000 0.469 138 A N 4.487 127.443 122.820 0.227 0.000 2.609 138 A HA 0.929 5.249 4.320 0.000 0.000 0.291 138 A C -1.519 176.212 177.584 0.245 0.000 1.096 138 A CA -0.600 51.555 52.037 0.197 0.000 0.684 138 A CB 1.752 20.854 19.000 0.170 0.000 1.282 138 A HN 0.759 nan 8.150 nan 0.000 0.412 139 A N -0.183 122.758 122.820 0.201 0.000 2.365 139 A HA 0.683 5.003 4.320 0.000 0.000 0.318 139 A C -0.648 177.075 177.584 0.232 0.000 1.091 139 A CA -0.406 51.762 52.037 0.217 0.000 0.763 139 A CB 0.824 19.899 19.000 0.125 0.000 1.248 139 A HN 1.320 nan 8.150 nan 0.000 0.442 140 C N 3.314 122.802 119.300 0.313 0.000 2.507 140 C HA 0.775 5.235 4.460 0.000 0.000 0.319 140 C C -2.350 172.796 174.990 0.260 0.000 1.208 140 C CA -0.992 58.185 59.018 0.265 0.000 1.619 140 C CB 1.676 29.594 27.740 0.297 0.000 2.230 140 C HN 0.751 nan 8.230 nan 0.000 0.492 141 P HA 0.211 nan 4.420 nan 0.000 0.282 141 P C -0.045 177.402 177.300 0.245 0.000 1.249 141 P CA 0.428 63.623 63.100 0.158 0.000 0.806 141 P CB 0.681 32.440 31.700 0.098 0.000 0.984 142 N N 1.402 120.229 118.700 0.210 0.000 1.194 142 N HA -0.298 4.442 4.740 0.000 0.000 0.131 142 N C 1.047 177.066 175.510 0.848 0.000 0.688 142 N CA 2.208 55.509 53.050 0.419 0.000 0.927 142 N CB -1.896 36.837 38.487 0.408 0.000 1.224 142 N HN 0.617 nan 8.380 nan 0.000 0.529 143 A N 0.377 123.600 122.820 0.673 0.000 2.387 143 A HA 0.186 4.506 4.320 0.000 0.000 0.234 143 A C -0.475 177.150 177.584 0.069 0.000 1.253 143 A CA -0.021 52.185 52.037 0.282 0.000 0.894 143 A CB 0.045 18.931 19.000 -0.191 0.000 0.963 143 A HN 0.493 nan 8.150 nan 0.000 0.508 144 D N 2.849 123.344 120.400 0.157 0.000 2.520 144 D HA 0.149 4.789 4.640 0.000 0.000 0.243 144 D C -2.206 174.057 176.300 -0.061 0.000 1.160 144 D CA -0.513 53.519 54.000 0.053 0.000 0.877 144 D CB 0.629 41.483 40.800 0.089 0.000 1.150 144 D HN 0.300 nan 8.370 nan 0.000 0.494 145 P HA 0.016 nan 4.420 nan 0.000 0.278 145 P C 0.783 177.887 177.300 -0.326 0.000 1.238 145 P CA -0.663 62.263 63.100 -0.291 0.000 0.794 145 P CB 1.267 32.799 31.700 -0.280 0.000 0.955 146 L N 2.933 123.798 121.223 -0.596 0.000 1.955 146 L HA -0.207 4.133 4.340 0.000 0.000 0.213 146 L C 2.801 179.457 176.870 -0.357 0.000 1.072 146 L CA 2.129 56.606 54.840 -0.605 0.000 0.755 146 L CB -1.316 40.064 42.059 -1.133 0.000 0.888 146 L HN 0.456 nan 8.230 nan 0.000 0.432 147 Q N -1.045 118.544 119.800 -0.350 0.000 2.050 147 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 147 Q C 2.016 177.925 176.000 -0.151 0.000 0.980 147 Q CA 1.713 57.389 55.803 -0.210 0.000 0.840 147 Q CB -0.556 28.069 28.738 -0.188 0.000 0.898 147 Q HN 0.653 nan 8.270 nan 0.000 0.424 148 G N -0.650 108.055 108.800 -0.158 0.000 2.448 148 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 148 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 148 G C 1.342 176.193 174.900 -0.082 0.000 1.127 148 G CA 1.468 46.502 45.100 -0.109 0.000 0.766 148 G HN 0.570 nan 8.290 nan 0.000 0.552 149 T N -3.783 110.717 114.554 -0.090 0.000 2.971 149 T HA 0.111 4.461 4.350 0.000 0.000 0.252 149 T C 1.963 176.636 174.700 -0.045 0.000 1.022 149 T CA 1.386 63.455 62.100 -0.053 0.000 0.980 149 T CB 0.340 69.186 68.868 -0.036 0.000 1.044 149 T HN 0.289 nan 8.240 nan 0.000 0.501 150 T N -3.024 111.491 114.554 -0.066 0.000 2.954 150 T HA 0.514 4.864 4.350 0.000 0.000 0.252 150 T C 1.968 176.640 174.700 -0.046 0.000 0.983 150 T CA 0.881 62.954 62.100 -0.045 0.000 0.941 150 T CB 0.027 68.869 68.868 -0.043 0.000 1.141 150 T HN 0.963 nan 8.240 nan 0.000 0.500 151 G N 1.746 110.507 108.800 -0.065 0.000 2.199 151 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 151 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 151 G C -0.014 174.857 174.900 -0.048 0.000 0.982 151 G CA 0.208 45.277 45.100 -0.053 0.000 0.632 151 G HN 0.667 nan 8.290 nan 0.000 0.529 152 L N 1.643 122.832 121.223 -0.057 0.000 2.417 152 L HA 0.418 4.758 4.340 0.000 0.000 0.268 152 L C 0.879 177.720 176.870 -0.049 0.000 1.158 152 L CA -0.897 53.925 54.840 -0.030 0.000 0.819 152 L CB 0.532 42.583 42.059 -0.014 0.000 1.112 152 L HN -0.026 nan 8.230 nan 0.000 0.458 153 I N 4.020 124.614 120.570 0.040 0.000 2.371 153 I HA 0.220 4.390 4.170 0.000 0.000 0.290 153 I C -1.893 174.237 176.117 0.022 0.000 1.028 153 I CA -2.467 58.853 61.300 0.033 0.000 1.345 153 I CB 0.746 38.829 38.000 0.138 0.000 1.407 153 I HN 0.300 nan 8.210 nan 0.000 0.501 154 P HA 0.190 nan 4.420 nan 0.000 0.271 154 P C 0.085 177.457 177.300 0.119 0.000 1.216 154 P CA -0.049 62.975 63.100 -0.126 0.000 0.771 154 P CB 1.792 33.203 31.700 -0.482 0.000 0.864 155 L N 1.977 123.366 121.223 0.277 0.000 2.588 155 L HA 0.315 4.655 4.340 0.000 0.000 0.194 155 L C 0.560 177.606 176.870 0.294 0.000 1.070 155 L CA 0.242 55.249 54.840 0.279 0.000 0.852 155 L CB 0.113 42.363 42.059 0.319 0.000 1.199 155 L HN 0.265 nan 8.230 nan 0.000 0.486 156 L N 0.380 121.831 121.223 0.379 0.000 2.470 156 L HA 0.775 5.115 4.340 0.000 0.000 0.268 156 L C -0.646 176.368 176.870 0.239 0.000 0.964 156 L CA -0.237 54.752 54.840 0.247 0.000 0.839 156 L CB 1.733 43.873 42.059 0.135 0.000 1.276 156 L HN -0.040 nan 8.230 nan 0.000 0.403 157 G N 5.281 114.051 108.800 -0.050 0.000 2.452 157 G HA2 0.685 4.646 3.960 0.000 0.000 0.324 157 G HA3 0.685 4.646 3.960 0.000 0.000 0.324 157 G C -1.224 173.480 174.900 -0.325 0.000 1.214 157 G CA -0.502 44.123 45.100 -0.792 0.000 0.947 157 G HN 0.562 nan 8.290 nan 0.000 0.478 158 I N 2.058 122.342 120.570 -0.477 0.000 2.448 158 I HA 0.149 4.319 4.170 0.000 0.000 0.281 158 I C -0.988 174.704 176.117 -0.709 0.000 1.027 158 I CA -0.747 60.304 61.300 -0.415 0.000 1.111 158 I CB 1.898 39.663 38.000 -0.392 0.000 1.236 158 I HN 0.354 nan 8.210 nan 0.000 0.452 159 D N 6.297 125.903 120.400 -1.323 0.000 2.358 159 D HA 0.110 4.750 4.640 0.000 0.000 0.258 159 D C 0.695 176.565 176.300 -0.716 0.000 1.223 159 D CA -0.004 52.869 54.000 -1.878 0.000 0.886 159 D CB 1.398 40.770 40.800 -2.380 0.000 1.120 159 D HN 0.377 nan 8.370 nan 0.000 0.482 160 V N 1.709 121.313 119.914 -0.516 0.000 3.121 160 V HA 0.375 4.495 4.120 0.000 0.000 0.344 160 V C 0.280 176.355 176.094 -0.031 0.000 1.390 160 V CA -1.046 61.197 62.300 -0.096 0.000 1.177 160 V CB -1.152 30.640 31.823 -0.051 0.000 1.163 160 V HN 0.267 nan 8.190 nan 0.000 0.484 161 W N 1.517 122.491 121.300 -0.544 0.000 2.137 161 W HA 0.337 4.997 4.660 0.000 0.000 0.344 161 W C 1.618 177.702 176.519 -0.725 0.000 1.286 161 W CA 0.080 57.078 57.345 -0.579 0.000 1.240 161 W CB 0.529 29.455 29.460 -0.890 0.000 1.141 161 W HN 0.244 nan 8.180 nan 0.000 0.579 162 E N 0.286 120.229 120.200 -0.428 0.000 2.153 162 E HA -0.266 4.084 4.350 0.000 0.000 0.194 162 E C 1.924 178.108 176.600 -0.693 0.000 0.988 162 E CA 1.507 57.455 56.400 -0.754 0.000 0.811 162 E CB -0.297 29.156 29.700 -0.412 0.000 0.746 162 E HN 0.631 nan 8.360 nan 0.000 0.466 163 H N -0.497 118.377 119.070 -0.328 0.000 2.518 163 H HA 0.141 4.697 4.556 0.000 0.000 0.289 163 H C 1.672 176.701 175.328 -0.498 0.000 1.051 163 H CA 0.819 56.654 56.048 -0.355 0.000 1.280 163 H CB 0.026 29.518 29.762 -0.450 0.000 1.380 163 H HN 0.103 nan 8.280 nan 0.000 0.566 164 A N 0.593 123.026 122.820 -0.645 0.000 2.169 164 A HA 0.014 4.334 4.320 0.000 0.000 0.212 164 A C 1.317 178.698 177.584 -0.338 0.000 1.153 164 A CA 0.699 52.465 52.037 -0.452 0.000 0.756 164 A CB -0.510 18.244 19.000 -0.410 0.000 0.813 164 A HN 0.775 nan 8.150 nan 0.000 0.471 165 Y N -7.867 112.199 120.300 -0.390 0.000 2.580 165 Y HA 0.277 4.827 4.550 0.000 0.000 0.290 165 Y C 1.484 177.366 175.900 -0.030 0.000 0.981 165 Y CA -0.373 57.526 58.100 -0.333 0.000 1.120 165 Y CB -0.229 37.638 38.460 -0.987 0.000 1.415 165 Y HN -0.032 nan 8.280 nan 0.000 0.588 166 Y N 2.055 122.087 120.300 -0.447 0.000 2.151 166 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 166 Y C 2.138 178.026 175.900 -0.020 0.000 1.166 166 Y CA 2.544 60.542 58.100 -0.169 0.000 1.163 166 Y CB -0.223 38.072 38.460 -0.275 0.000 0.974 166 Y HN 0.245 nan 8.280 nan 0.000 0.511 167 L N -0.366 120.921 121.223 0.107 0.000 2.081 167 L HA -0.300 4.040 4.340 0.000 0.000 0.212 167 L C 2.519 179.372 176.870 -0.027 0.000 1.080 167 L CA 2.067 56.943 54.840 0.061 0.000 0.754 167 L CB -0.435 41.657 42.059 0.055 0.000 0.893 167 L HN 0.363 nan 8.230 nan 0.000 0.433 168 Q N -1.266 118.507 119.800 -0.046 0.000 2.287 168 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 168 Q C 1.574 177.341 176.000 -0.387 0.000 0.946 168 Q CA 0.750 56.416 55.803 -0.228 0.000 0.868 168 Q CB 0.165 28.738 28.738 -0.275 0.000 0.967 168 Q HN 0.473 nan 8.270 nan 0.000 0.516 169 Y N 0.703 121.003 120.300 -0.001 0.000 2.458 169 Y HA 0.198 4.748 4.550 0.000 0.000 0.256 169 Y C 0.444 176.254 175.900 -0.152 0.000 1.159 169 Y CA -0.407 57.680 58.100 -0.021 0.000 1.261 169 Y CB 0.626 39.119 38.460 0.054 0.000 1.119 169 Y HN -0.049 nan 8.280 nan 0.000 0.524 170 K N 0.226 120.452 120.400 -0.291 0.000 1.844 170 K HA -0.325 3.995 4.320 0.000 0.000 0.160 170 K C 0.911 177.060 176.600 -0.752 0.000 1.448 170 K CA 1.636 57.376 56.287 -0.912 0.000 0.446 170 K CB -1.653 30.576 32.500 -0.451 0.000 0.635 170 K HN 0.497 nan 8.250 nan 0.000 0.848 171 N N 1.722 120.214 118.700 -0.346 0.000 2.494 171 N HA -0.038 4.702 4.740 0.000 0.000 0.182 171 N C 0.635 176.183 175.510 0.062 0.000 1.076 171 N CA 0.831 53.911 53.050 0.050 0.000 0.908 171 N CB -0.044 38.507 38.487 0.106 0.000 0.967 171 N HN 0.218 nan 8.380 nan 0.000 0.449 172 V N 2.393 122.315 119.914 0.013 0.000 2.055 172 V HA 0.128 4.248 4.120 0.000 0.000 0.248 172 V C 1.892 177.924 176.094 -0.103 0.000 1.476 172 V CA -0.265 62.032 62.300 -0.004 0.000 1.417 172 V CB -0.547 31.298 31.823 0.036 0.000 1.465 172 V HN 0.272 nan 8.190 nan 0.000 0.502 173 R N 3.557 123.915 120.500 -0.236 0.000 2.127 173 R HA -0.141 4.199 4.340 0.000 0.000 0.238 173 R C -0.651 175.461 176.300 -0.314 0.000 1.134 173 R CA 1.690 57.461 56.100 -0.549 0.000 0.975 173 R CB -0.625 29.377 30.300 -0.495 0.000 0.865 173 R HN 0.482 nan 8.270 nan 0.000 0.447 174 P HA -0.086 nan 4.420 nan 0.000 0.217 174 P C 0.283 177.497 177.300 -0.142 0.000 1.150 174 P CA 1.249 64.268 63.100 -0.135 0.000 0.832 174 P CB 0.009 31.662 31.700 -0.079 0.000 0.787 175 D N -1.987 118.337 120.400 -0.126 0.000 2.144 175 D HA -0.182 4.458 4.640 0.000 0.000 0.200 175 D C 1.816 177.878 176.300 -0.396 0.000 0.978 175 D CA 1.031 54.968 54.000 -0.106 0.000 0.833 175 D CB -0.940 39.924 40.800 0.107 0.000 0.961 175 D HN 0.263 nan 8.370 nan 0.000 0.470 176 Y N 0.791 120.590 120.300 -0.835 0.000 2.145 176 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 176 Y C 2.027 177.600 175.900 -0.544 0.000 1.145 176 Y CA 1.079 58.524 58.100 -1.091 0.000 1.148 176 Y CB -0.112 37.802 38.460 -0.909 0.000 0.981 176 Y HN -0.107 nan 8.280 nan 0.000 0.507 177 L N 1.400 122.274 121.223 -0.583 0.000 2.083 177 L HA -0.221 4.119 4.340 0.000 0.000 0.209 177 L C 2.428 179.144 176.870 -0.256 0.000 1.083 177 L CA 2.152 56.669 54.840 -0.538 0.000 0.752 177 L CB -1.181 40.716 42.059 -0.270 0.000 0.899 177 L HN 0.392 nan 8.230 nan 0.000 0.433 178 K N -0.352 119.990 120.400 -0.096 0.000 2.057 178 K HA -0.152 4.168 4.320 0.000 0.000 0.207 178 K C 2.039 178.698 176.600 0.098 0.000 1.049 178 K CA 1.389 57.738 56.287 0.103 0.000 0.931 178 K CB 0.088 32.609 32.500 0.035 0.000 0.714 178 K HN 0.240 nan 8.250 nan 0.000 0.440 179 A N 1.510 124.296 122.820 -0.057 0.000 1.898 179 A HA -0.129 4.191 4.320 0.000 0.000 0.216 179 A C 2.116 179.632 177.584 -0.112 0.000 1.181 179 A CA 1.320 53.370 52.037 0.022 0.000 0.620 179 A CB -0.605 18.475 19.000 0.133 0.000 0.819 179 A HN 0.478 nan 8.150 nan 0.000 0.442 180 I N -1.516 118.856 120.570 -0.330 0.000 2.399 180 I HA -0.293 3.877 4.170 0.000 0.000 0.254 180 I C 1.986 177.861 176.117 -0.404 0.000 1.146 180 I CA 1.245 62.288 61.300 -0.429 0.000 1.412 180 I CB -0.115 37.457 38.000 -0.713 0.000 1.076 180 I HN 0.616 nan 8.210 nan 0.000 0.432 181 W N 0.804 121.994 121.300 -0.184 0.000 2.421 181 W HA -0.176 4.484 4.660 0.000 0.000 0.270 181 W C 2.042 178.515 176.519 -0.076 0.000 1.233 181 W CA 1.029 58.332 57.345 -0.070 0.000 1.226 181 W CB -0.755 28.703 29.460 -0.002 0.000 1.121 181 W HN 0.195 nan 8.180 nan 0.000 0.579 182 N N -0.468 118.182 118.700 -0.083 0.000 2.459 182 N HA -0.090 4.650 4.740 0.000 0.000 0.181 182 N C 1.276 176.647 175.510 -0.232 0.000 1.046 182 N CA 1.416 54.306 53.050 -0.267 0.000 0.904 182 N CB -0.039 37.904 38.487 -0.906 0.000 0.964 182 N HN 0.079 nan 8.380 nan 0.000 0.444 183 V N -2.271 117.514 119.914 -0.215 0.000 3.176 183 V HA 0.354 4.474 4.120 0.000 0.000 0.332 183 V C 0.083 176.055 176.094 -0.203 0.000 1.414 183 V CA -0.475 61.724 62.300 -0.167 0.000 1.133 183 V CB -0.292 31.443 31.823 -0.146 0.000 1.088 183 V HN -0.035 nan 8.190 nan 0.000 0.473 184 I N 3.137 123.575 120.570 -0.221 0.000 2.598 184 I HA 0.179 4.349 4.170 0.000 0.000 0.284 184 I C 0.618 176.486 176.117 -0.415 0.000 1.140 184 I CA 0.571 61.618 61.300 -0.421 0.000 1.420 184 I CB 0.177 37.792 38.000 -0.641 0.000 1.387 184 I HN 0.299 nan 8.210 nan 0.000 0.553 185 N N 6.642 125.136 118.700 -0.343 0.000 2.663 185 N HA 0.011 4.751 4.740 0.000 0.000 0.250 185 N C 0.691 176.099 175.510 -0.170 0.000 1.129 185 N CA -0.179 52.771 53.050 -0.167 0.000 0.995 185 N CB 0.065 38.513 38.487 -0.066 0.000 1.324 185 N HN 0.463 nan 8.380 nan 0.000 0.512 186 W N 1.344 122.680 121.300 0.059 0.000 2.468 186 W HA -0.029 4.631 4.660 -0.000 0.000 0.262 186 W C 1.991 178.540 176.519 0.049 0.000 1.241 186 W CA 0.035 57.417 57.345 0.062 0.000 1.232 186 W CB 0.304 29.788 29.460 0.040 0.000 1.124 186 W HN 0.549 nan 8.180 nan 0.000 0.597 187 E N 0.441 120.768 120.200 0.211 0.000 2.072 187 E HA -0.229 4.121 4.350 0.000 0.000 0.190 187 E C 2.172 178.846 176.600 0.124 0.000 0.982 187 E CA 0.979 57.468 56.400 0.149 0.000 0.803 187 E CB -0.359 29.404 29.700 0.106 0.000 0.755 187 E HN 0.231 nan 8.360 nan 0.000 0.453 188 N N 0.444 119.200 118.700 0.094 0.000 2.216 188 N HA -0.124 4.617 4.740 0.000 0.000 0.183 188 N C 1.865 177.437 175.510 0.102 0.000 1.017 188 N CA 0.984 54.083 53.050 0.082 0.000 0.861 188 N CB 0.160 38.683 38.487 0.059 0.000 0.986 188 N HN 0.017 nan 8.380 nan 0.000 0.428 189 V N 0.970 120.949 119.914 0.110 0.000 2.407 189 V HA -0.155 3.965 4.120 0.000 0.000 0.248 189 V C 2.349 178.577 176.094 0.223 0.000 1.055 189 V CA 1.826 64.223 62.300 0.162 0.000 1.049 189 V CB -0.947 30.978 31.823 0.169 0.000 0.662 189 V HN 0.375 nan 8.190 nan 0.000 0.455 190 T N -0.278 114.412 114.554 0.227 0.000 2.746 190 T HA -0.189 4.161 4.350 0.000 0.000 0.267 190 T C 1.805 176.619 174.700 0.189 0.000 1.039 190 T CA 1.668 63.897 62.100 0.215 0.000 1.142 190 T CB -0.211 68.760 68.868 0.172 0.000 0.866 190 T HN 0.614 nan 8.240 nan 0.000 0.444 191 E N 0.940 121.220 120.200 0.133 0.000 2.051 191 E HA -0.129 4.221 4.350 0.000 0.000 0.192 191 E C 2.569 179.213 176.600 0.072 0.000 0.991 191 E CA 0.932 57.385 56.400 0.087 0.000 0.799 191 E CB -0.141 29.601 29.700 0.070 0.000 0.748 191 E HN 0.405 nan 8.360 nan 0.000 0.449 192 R N -0.104 120.454 120.500 0.096 0.000 2.091 192 R HA -0.182 4.158 4.340 0.000 0.000 0.238 192 R C 2.333 178.668 176.300 0.058 0.000 1.136 192 R CA 1.576 57.722 56.100 0.077 0.000 0.959 192 R CB -0.468 29.898 30.300 0.111 0.000 0.856 192 R HN 0.306 nan 8.270 nan 0.000 0.437 193 Y N 1.037 121.324 120.300 -0.023 0.000 2.089 193 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 193 Y C 2.257 178.037 175.900 -0.200 0.000 1.139 193 Y CA 1.524 59.552 58.100 -0.120 0.000 1.123 193 Y CB -0.009 38.425 38.460 -0.043 0.000 0.980 193 Y HN -0.105 nan 8.280 nan 0.000 0.493 194 M N 0.274 119.776 119.600 -0.163 0.000 2.279 194 M HA -0.151 4.329 4.480 0.000 0.000 0.264 194 M C 2.361 178.521 176.300 -0.232 0.000 1.062 194 M CA 1.426 56.575 55.300 -0.251 0.000 1.099 194 M CB -1.691 30.884 32.600 -0.042 0.000 1.394 194 M HN 0.547 nan 8.290 nan 0.000 0.426 195 A N -0.056 122.671 122.820 -0.156 0.000 1.969 195 A HA -0.141 4.179 4.320 0.000 0.000 0.218 195 A C 2.224 179.717 177.584 -0.153 0.000 1.169 195 A CA 1.700 53.669 52.037 -0.114 0.000 0.635 195 A CB -0.821 18.147 19.000 -0.054 0.000 0.810 195 A HN 0.725 nan 8.150 nan 0.000 0.445 196 C N -2.803 116.349 119.300 -0.246 0.000 2.906 196 C HA 0.505 4.965 4.460 0.000 0.000 0.274 196 C C 1.416 176.189 174.990 -0.362 0.000 1.257 196 C CA -0.011 58.874 59.018 -0.221 0.000 1.695 196 C CB -1.068 26.604 27.740 -0.113 0.000 1.958 196 C HN 0.465 nan 8.230 nan 0.000 0.619 197 K N 1.947 122.023 120.400 -0.539 0.000 2.440 197 K HA 0.108 4.428 4.320 0.000 0.000 0.206 197 K C 0.860 177.300 176.600 -0.267 0.000 1.025 197 K CA -0.265 55.701 56.287 -0.535 0.000 1.135 197 K CB 0.145 32.082 32.500 -0.939 0.000 0.856 197 K HN 0.522 nan 8.250 nan 0.000 0.502 198 K N 0.000 120.288 120.400 -0.186 0.000 2.780 198 K HA 0.000 4.320 4.320 0.000 0.000 0.191 198 K CA 0.000 56.222 56.287 -0.109 0.000 0.838 198 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543