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 1ap6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAFVNNLNV 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 0.000 176.447 176.600 -0.255 0.000 0.988 1 K CA 0.000 56.181 56.287 -0.176 0.000 0.838 1 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 2 H N 0.095 119.140 119.070 -0.041 0.000 2.481 2 H HA 0.499 5.055 4.556 0.000 0.000 0.339 2 H C -0.134 175.139 175.328 -0.091 0.000 1.131 2 H CA 0.206 56.214 56.048 -0.066 0.000 1.301 2 H CB 1.334 30.968 29.762 -0.215 0.000 1.476 2 H HN 0.341 nan 8.280 nan 0.000 0.529 3 S N 1.305 117.057 115.700 0.087 0.000 2.599 3 S HA 0.268 4.738 4.470 -0.000 0.000 0.294 3 S C -0.967 173.676 174.600 0.071 0.000 1.094 3 S CA -0.852 57.374 58.200 0.043 0.000 0.931 3 S CB 1.660 64.889 63.200 0.048 0.000 1.093 3 S HN 0.431 nan 8.310 nan 0.000 0.488 4 L N 5.106 126.317 121.223 -0.019 0.000 2.385 4 L HA 0.377 4.717 4.340 -0.000 0.000 0.281 4 L C -2.108 174.782 176.870 0.033 0.000 1.106 4 L CA -1.238 53.542 54.840 -0.099 0.000 0.856 4 L CB -0.146 41.799 42.059 -0.190 0.000 1.186 4 L HN 0.351 nan 8.230 nan 0.000 0.453 5 P HA 0.123 nan 4.420 nan 0.000 0.275 5 P C -1.011 176.404 177.300 0.191 0.000 1.228 5 P CA -0.361 62.852 63.100 0.189 0.000 0.786 5 P CB 0.761 32.633 31.700 0.286 0.000 0.927 6 D N 1.199 121.640 120.400 0.068 0.000 2.341 6 D HA 0.164 4.804 4.640 -0.000 0.000 0.245 6 D C 0.301 176.460 176.300 -0.234 0.000 1.106 6 D CA -0.093 53.876 54.000 -0.052 0.000 0.905 6 D CB 0.811 41.560 40.800 -0.086 0.000 1.202 6 D HN 0.175 nan 8.370 nan 0.000 0.426 7 L N 3.197 124.079 121.223 -0.567 0.000 2.426 7 L HA 0.162 4.502 4.340 -0.000 0.000 0.271 7 L C -1.468 174.993 176.870 -0.682 0.000 1.169 7 L CA -0.989 53.351 54.840 -0.832 0.000 0.836 7 L CB 0.663 42.046 42.059 -1.126 0.000 1.112 7 L HN 0.251 nan 8.230 nan 0.000 0.465 8 P HA 0.030 nan 4.420 nan 0.000 0.242 8 P C -1.671 175.429 177.300 -0.332 0.000 1.197 8 P CA 0.718 63.562 63.100 -0.425 0.000 0.765 8 P CB -0.033 31.555 31.700 -0.187 0.000 0.936 9 Y N -3.968 116.249 120.300 -0.138 0.000 2.725 9 Y HA 0.537 5.087 4.550 0.000 0.000 0.333 9 Y C -0.595 175.180 175.900 -0.208 0.000 1.242 9 Y CA -2.370 55.655 58.100 -0.126 0.000 1.059 9 Y CB -0.085 38.334 38.460 -0.068 0.000 1.306 9 Y HN -0.359 nan 8.280 nan 0.000 0.454 10 D N -0.345 120.087 120.400 0.053 0.000 2.362 10 D HA 0.104 4.744 4.640 -0.000 0.000 0.242 10 D C 0.308 176.637 176.300 0.050 0.000 1.132 10 D CA -0.016 53.937 54.000 -0.078 0.000 0.907 10 D CB 0.528 41.317 40.800 -0.018 0.000 1.195 10 D HN 0.510 nan 8.370 nan 0.000 0.429 11 Y N 1.075 121.400 120.300 0.041 0.000 2.315 11 Y HA 0.034 4.584 4.550 -0.000 0.000 0.288 11 Y C 2.301 178.248 175.900 0.079 0.000 1.154 11 Y CA 1.279 59.412 58.100 0.055 0.000 1.229 11 Y CB -0.372 38.103 38.460 0.026 0.000 0.980 11 Y HN 0.533 nan 8.280 nan 0.000 0.540 12 G N -1.639 107.279 108.800 0.198 0.000 3.189 12 G HA2 0.254 4.214 3.960 -0.000 0.000 0.225 12 G HA3 0.254 4.214 3.960 -0.000 0.000 0.225 12 G C 1.647 176.594 174.900 0.079 0.000 1.159 12 G CA 0.433 45.607 45.100 0.124 0.000 0.763 12 G HN 0.378 nan 8.290 nan 0.000 0.549 13 A N 0.519 123.387 122.820 0.079 0.000 2.015 13 A HA 0.182 4.502 4.320 -0.000 0.000 0.219 13 A C 1.985 179.547 177.584 -0.038 0.000 1.163 13 A CA 0.571 52.617 52.037 0.015 0.000 0.646 13 A CB -0.159 18.851 19.000 0.016 0.000 0.806 13 A HN 0.361 nan 8.150 nan 0.000 0.448 14 L N 0.152 121.355 121.223 -0.032 0.000 2.612 14 L HA 0.088 4.428 4.340 -0.000 0.000 0.230 14 L C 0.132 177.047 176.870 0.076 0.000 1.140 14 L CA -0.217 54.626 54.840 0.004 0.000 0.896 14 L CB -0.331 41.723 42.059 -0.008 0.000 1.065 14 L HN 0.338 nan 8.230 nan 0.000 0.447 15 E N 2.155 122.370 120.200 0.024 0.000 2.398 15 E HA 0.036 4.386 4.350 -0.000 0.000 0.263 15 E C -1.440 175.060 176.600 -0.167 0.000 1.046 15 E CA -1.031 55.346 56.400 -0.038 0.000 0.908 15 E CB 0.886 30.576 29.700 -0.016 0.000 0.963 15 E HN 0.053 nan 8.360 nan 0.000 0.431 16 P HA 0.035 nan 4.420 nan 0.000 0.262 16 P C 0.519 177.707 177.300 -0.187 0.000 1.304 16 P CA 0.380 63.342 63.100 -0.231 0.000 0.859 16 P CB 0.297 31.877 31.700 -0.200 0.000 1.310 17 H N 0.815 119.953 119.070 0.114 0.000 2.326 17 H HA 0.117 4.673 4.556 -0.000 0.000 0.301 17 H C 0.969 176.462 175.328 0.274 0.000 1.081 17 H CA 0.952 57.108 56.048 0.181 0.000 1.334 17 H CB 0.067 29.894 29.762 0.109 0.000 1.385 17 H HN 0.231 nan 8.280 nan 0.000 0.504 18 I N 2.715 123.465 120.570 0.300 0.000 2.468 18 I HA 0.055 4.225 4.170 -0.000 0.000 0.285 18 I C -0.406 175.820 176.117 0.181 0.000 1.039 18 I CA -1.015 60.468 61.300 0.304 0.000 1.074 18 I CB 1.679 39.890 38.000 0.353 0.000 1.228 18 I HN 0.118 nan 8.210 nan 0.000 0.436 19 N N 5.090 123.860 118.700 0.116 0.000 2.444 19 N HA 0.206 4.946 4.740 -0.000 0.000 0.255 19 N C 1.065 176.635 175.510 0.100 0.000 1.255 19 N CA -0.012 53.081 53.050 0.070 0.000 0.933 19 N CB 0.913 39.406 38.487 0.010 0.000 1.143 19 N HN 0.655 nan 8.380 nan 0.000 0.453 20 A N 0.380 123.252 122.820 0.087 0.000 1.986 20 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 20 A C 2.078 179.695 177.584 0.055 0.000 1.171 20 A CA 1.840 53.941 52.037 0.105 0.000 0.640 20 A CB -1.007 18.055 19.000 0.103 0.000 0.811 20 A HN 0.892 nan 8.150 nan 0.000 0.451 21 Q N -0.509 119.312 119.800 0.034 0.000 2.079 21 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 21 Q C 1.960 177.973 176.000 0.022 0.000 0.974 21 Q CA 1.561 57.368 55.803 0.007 0.000 0.840 21 Q CB -0.208 28.535 28.738 0.008 0.000 0.898 21 Q HN 0.737 nan 8.270 nan 0.000 0.430 22 I N 0.172 120.785 120.570 0.072 0.000 2.252 22 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 22 I C 2.337 178.580 176.117 0.211 0.000 1.102 22 I CA 0.723 62.101 61.300 0.130 0.000 1.385 22 I CB -0.230 37.862 38.000 0.154 0.000 1.064 22 I HN 0.340 nan 8.210 nan 0.000 0.414 23 M N 0.026 119.747 119.600 0.201 0.000 2.159 23 M HA -0.254 4.226 4.480 -0.000 0.000 0.263 23 M C 2.325 178.569 176.300 -0.093 0.000 1.063 23 M CA 1.790 57.222 55.300 0.220 0.000 1.110 23 M CB -1.141 31.626 32.600 0.278 0.000 1.374 23 M HN 0.344 nan 8.290 nan 0.000 0.411 24 Q N 0.371 119.935 119.800 -0.393 0.000 2.016 24 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 24 Q C 2.120 177.923 176.000 -0.328 0.000 0.978 24 Q CA 1.246 56.518 55.803 -0.886 0.000 0.833 24 Q CB -0.013 28.326 28.738 -0.665 0.000 0.895 24 Q HN 0.464 nan 8.270 nan 0.000 0.427 25 L N -0.460 120.712 121.223 -0.085 0.000 2.017 25 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 25 L C 2.589 179.611 176.870 0.252 0.000 1.073 25 L CA 1.729 56.595 54.840 0.044 0.000 0.745 25 L CB -0.697 41.414 42.059 0.086 0.000 0.894 25 L HN 0.460 nan 8.230 nan 0.000 0.432 26 H N -1.558 117.652 119.070 0.234 0.000 2.319 26 H HA -0.261 4.295 4.556 0.000 0.000 0.299 26 H C 2.391 178.003 175.328 0.474 0.000 1.092 26 H CA 1.895 58.171 56.048 0.381 0.000 1.302 26 H CB 0.290 30.383 29.762 0.552 0.000 1.373 26 H HN 0.352 nan 8.280 nan 0.000 0.497 27 H N -0.287 118.945 119.070 0.270 0.000 2.287 27 H HA -0.059 4.497 4.556 -0.000 0.000 0.309 27 H C 2.585 177.981 175.328 0.113 0.000 1.059 27 H CA 2.036 58.153 56.048 0.114 0.000 1.357 27 H CB -0.305 29.278 29.762 -0.298 0.000 1.409 27 H HN 0.279 nan 8.280 nan 0.000 0.515 28 S N -0.203 115.473 115.700 -0.040 0.000 2.423 28 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 28 S C 1.671 176.199 174.600 -0.120 0.000 1.014 28 S CA 0.807 58.949 58.200 -0.098 0.000 0.965 28 S CB 0.056 63.245 63.200 -0.017 0.000 0.785 28 S HN 0.273 nan 8.310 nan 0.000 0.495 29 K N 0.563 120.900 120.400 -0.104 0.000 2.214 29 K HA 0.245 4.565 4.320 -0.000 0.000 0.210 29 K C 2.209 178.639 176.600 -0.283 0.000 1.036 29 K CA 0.859 57.023 56.287 -0.206 0.000 0.958 29 K CB -1.042 31.294 32.500 -0.273 0.000 0.973 29 K HN 0.452 nan 8.250 nan 0.000 0.466 30 H N 0.378 119.333 119.070 -0.191 0.000 2.270 30 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 30 H C 2.274 177.376 175.328 -0.377 0.000 1.077 30 H CA 1.780 57.607 56.048 -0.369 0.000 1.294 30 H CB -0.198 29.345 29.762 -0.364 0.000 1.371 30 H HN 0.264 nan 8.280 nan 0.000 0.491 31 H N 1.035 120.067 119.070 -0.064 0.000 2.353 31 H HA -0.003 4.553 4.556 0.000 0.000 0.300 31 H C 2.224 177.554 175.328 0.003 0.000 1.090 31 H CA 1.388 57.478 56.048 0.070 0.000 1.327 31 H CB -0.350 29.577 29.762 0.275 0.000 1.383 31 H HN 0.352 nan 8.280 nan 0.000 0.508 32 A N 0.805 123.585 122.820 -0.067 0.000 1.908 32 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 32 A C 2.722 180.238 177.584 -0.113 0.000 1.181 32 A CA 2.135 54.087 52.037 -0.142 0.000 0.627 32 A CB -1.213 17.689 19.000 -0.164 0.000 0.818 32 A HN 0.555 nan 8.150 nan 0.000 0.445 33 A N -1.151 121.554 122.820 -0.191 0.000 1.933 33 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 33 A C 1.905 179.403 177.584 -0.143 0.000 1.175 33 A CA 1.543 53.449 52.037 -0.217 0.000 0.628 33 A CB -0.711 18.078 19.000 -0.351 0.000 0.814 33 A HN 0.430 nan 8.150 nan 0.000 0.444 34 F N -0.084 119.858 119.950 -0.013 0.000 2.069 34 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 34 F C 2.699 178.479 175.800 -0.033 0.000 1.113 34 F CA 1.540 59.532 58.000 -0.014 0.000 1.214 34 F CB -1.076 37.938 39.000 0.023 0.000 0.978 34 F HN 0.186 nan 8.300 nan 0.000 0.474 35 V N -0.040 119.951 119.914 0.130 0.000 2.358 35 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 35 V C 2.175 178.244 176.094 -0.042 0.000 1.047 35 V CA 2.253 64.495 62.300 -0.097 0.000 1.035 35 V CB -0.677 31.002 31.823 -0.241 0.000 0.658 35 V HN 0.244 nan 8.190 nan 0.000 0.452 36 N N 1.747 120.435 118.700 -0.021 0.000 2.069 36 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 36 N C 1.722 177.244 175.510 0.021 0.000 1.031 36 N CA 2.407 55.451 53.050 -0.010 0.000 0.852 36 N CB -0.909 37.562 38.487 -0.027 0.000 1.018 36 N HN 0.760 nan 8.380 nan 0.000 0.423 37 N N 0.093 118.819 118.700 0.044 0.000 2.309 37 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 37 N C 1.576 177.140 175.510 0.090 0.000 1.018 37 N CA 0.220 53.319 53.050 0.081 0.000 0.876 37 N CB -0.022 38.542 38.487 0.128 0.000 0.972 37 N HN 0.082 nan 8.380 nan 0.000 0.434 38 L N 1.439 122.704 121.223 0.069 0.000 2.027 38 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 38 L C 1.518 178.426 176.870 0.062 0.000 1.074 38 L CA 1.690 56.551 54.840 0.035 0.000 0.745 38 L CB -0.609 41.404 42.059 -0.078 0.000 0.898 38 L HN 0.117 nan 8.230 nan 0.000 0.433 39 N N -0.462 118.279 118.700 0.069 0.000 2.166 39 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 39 N C 1.889 177.444 175.510 0.074 0.000 1.019 39 N CA 1.652 54.757 53.050 0.092 0.000 0.856 39 N CB -0.382 38.143 38.487 0.063 0.000 0.993 39 N HN 0.301 nan 8.380 nan 0.000 0.426 40 V N 1.148 121.099 119.914 0.063 0.000 2.358 40 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 40 V C 2.168 178.310 176.094 0.080 0.000 1.047 40 V CA 1.743 64.079 62.300 0.061 0.000 1.035 40 V CB -0.883 30.972 31.823 0.054 0.000 0.658 40 V HN 0.340 nan 8.190 nan 0.000 0.452 41 T N -0.716 113.895 114.554 0.095 0.000 2.821 41 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 41 T C 1.814 176.601 174.700 0.144 0.000 1.046 41 T CA 1.386 63.558 62.100 0.119 0.000 1.139 41 T CB -0.200 68.744 68.868 0.127 0.000 0.871 41 T HN 0.540 nan 8.240 nan 0.000 0.454 42 E N 0.660 120.936 120.200 0.126 0.000 2.106 42 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 42 E C 2.315 179.002 176.600 0.144 0.000 0.984 42 E CA 0.773 57.256 56.400 0.137 0.000 0.806 42 E CB -0.041 29.736 29.700 0.129 0.000 0.750 42 E HN 0.573 nan 8.360 nan 0.000 0.458 43 E N 1.204 121.469 120.200 0.108 0.000 2.072 43 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 43 E C 1.819 178.473 176.600 0.090 0.000 0.985 43 E CA 0.958 57.409 56.400 0.086 0.000 0.801 43 E CB 0.172 29.907 29.700 0.059 0.000 0.750 43 E HN 0.076 nan 8.360 nan 0.000 0.452 44 K N -0.357 120.099 120.400 0.093 0.000 2.063 44 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 44 K C 2.143 178.787 176.600 0.073 0.000 1.048 44 K CA 1.518 57.847 56.287 0.070 0.000 0.928 44 K CB -0.343 32.199 32.500 0.069 0.000 0.713 44 K HN 0.194 nan 8.250 nan 0.000 0.442 45 Y N 1.804 122.124 120.300 0.034 0.000 2.224 45 Y HA -0.268 4.282 4.550 -0.000 0.000 0.289 45 Y C 2.519 178.436 175.900 0.028 0.000 1.146 45 Y CA 1.626 59.746 58.100 0.032 0.000 1.182 45 Y CB -0.091 38.392 38.460 0.038 0.000 0.983 45 Y HN 0.078 nan 8.280 nan 0.000 0.524 46 Q N 0.585 120.520 119.800 0.225 0.000 2.170 46 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 46 Q C 1.875 177.915 176.000 0.066 0.000 0.976 46 Q CA 2.045 57.938 55.803 0.149 0.000 0.858 46 Q CB -0.131 28.672 28.738 0.108 0.000 0.907 46 Q HN 0.595 nan 8.270 nan 0.000 0.433 47 E N -0.667 119.554 120.200 0.035 0.000 2.047 47 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 47 E C 1.895 178.473 176.600 -0.035 0.000 0.987 47 E CA 0.877 57.278 56.400 0.002 0.000 0.799 47 E CB -0.212 29.488 29.700 0.000 0.000 0.752 47 E HN 0.466 nan 8.360 nan 0.000 0.449 48 A N 1.258 124.022 122.820 -0.093 0.000 1.877 48 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 48 A C 2.168 179.664 177.584 -0.147 0.000 1.186 48 A CA 1.040 52.978 52.037 -0.166 0.000 0.620 48 A CB -0.568 18.235 19.000 -0.329 0.000 0.822 48 A HN 0.198 nan 8.150 nan 0.000 0.443 49 L N -0.244 120.903 121.223 -0.127 0.000 2.046 49 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 49 L C 2.721 179.596 176.870 0.008 0.000 1.077 49 L CA 2.134 56.964 54.840 -0.016 0.000 0.747 49 L CB -0.757 41.384 42.059 0.137 0.000 0.896 49 L HN 0.357 nan 8.230 nan 0.000 0.432 50 A N -0.965 121.862 122.820 0.011 0.000 1.972 50 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 50 A C 2.233 179.817 177.584 -0.001 0.000 1.169 50 A CA 1.735 53.779 52.037 0.012 0.000 0.635 50 A CB -0.444 18.565 19.000 0.015 0.000 0.810 50 A HN 0.510 nan 8.150 nan 0.000 0.446 51 K N -1.506 118.885 120.400 -0.015 0.000 2.418 51 K HA 0.191 4.511 4.320 -0.000 0.000 0.195 51 K C 1.025 177.613 176.600 -0.019 0.000 1.035 51 K CA 0.462 56.738 56.287 -0.017 0.000 1.003 51 K CB -0.062 32.423 32.500 -0.025 0.000 0.793 51 K HN 0.645 nan 8.250 nan 0.000 0.494 52 G N 2.828 111.615 108.800 -0.022 0.000 2.176 52 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.252 52 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.252 52 G C -0.484 174.397 174.900 -0.031 0.000 1.024 52 G CA 0.240 45.329 45.100 -0.018 0.000 0.755 52 G HN 0.352 nan 8.290 nan 0.000 0.507 53 D N 0.419 120.787 120.400 -0.053 0.000 2.402 53 D HA 0.406 5.046 4.640 -0.000 0.000 0.235 53 D C 1.634 177.886 176.300 -0.081 0.000 1.226 53 D CA -0.096 53.868 54.000 -0.061 0.000 0.918 53 D CB 0.882 41.640 40.800 -0.070 0.000 1.043 53 D HN 0.043 nan 8.370 nan 0.000 0.506 54 V N 3.248 123.131 119.914 -0.050 0.000 2.515 54 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 54 V C 2.412 178.480 176.094 -0.043 0.000 1.058 54 V CA 1.546 63.821 62.300 -0.042 0.000 1.064 54 V CB -0.484 31.331 31.823 -0.013 0.000 0.675 54 V HN 0.528 nan 8.190 nan 0.000 0.461 55 T N 0.639 115.170 114.554 -0.038 0.000 2.708 55 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 55 T C 2.116 176.789 174.700 -0.044 0.000 1.037 55 T CA 1.722 63.804 62.100 -0.029 0.000 1.146 55 T CB -0.398 68.457 68.868 -0.022 0.000 0.865 55 T HN 0.568 nan 8.240 nan 0.000 0.435 56 A N 1.318 124.095 122.820 -0.072 0.000 1.902 56 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 56 A C 2.277 179.771 177.584 -0.150 0.000 1.181 56 A CA 1.619 53.599 52.037 -0.096 0.000 0.623 56 A CB -0.678 18.254 19.000 -0.113 0.000 0.818 56 A HN 0.562 nan 8.150 nan 0.000 0.443 57 Q N -0.626 119.032 119.800 -0.236 0.000 2.096 57 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 57 Q C 2.038 178.027 176.000 -0.019 0.000 0.982 57 Q CA 1.657 57.254 55.803 -0.343 0.000 0.850 57 Q CB -0.311 28.239 28.738 -0.313 0.000 0.901 57 Q HN 0.746 nan 8.270 nan 0.000 0.422 58 I N 0.316 120.888 120.570 0.003 0.000 2.353 58 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 58 I C 2.351 178.498 176.117 0.049 0.000 1.119 58 I CA 0.728 62.057 61.300 0.048 0.000 1.417 58 I CB -0.303 37.716 38.000 0.031 0.000 1.078 58 I HN 0.150 nan 8.210 nan 0.000 0.421 59 A N 0.484 123.318 122.820 0.023 0.000 1.933 59 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 59 A C 2.063 179.678 177.584 0.052 0.000 1.175 59 A CA 1.330 53.384 52.037 0.028 0.000 0.628 59 A CB -0.528 18.477 19.000 0.009 0.000 0.814 59 A HN 0.306 nan 8.150 nan 0.000 0.444 60 L N 0.014 121.276 121.223 0.066 0.000 2.478 60 L HA -0.052 4.288 4.340 -0.000 0.000 0.223 60 L C 2.373 179.344 176.870 0.168 0.000 1.140 60 L CA 1.189 56.101 54.840 0.120 0.000 0.842 60 L CB -1.049 41.095 42.059 0.141 0.000 0.953 60 L HN 0.483 nan 8.230 nan 0.000 0.452 61 Q N -0.205 119.689 119.800 0.157 0.000 2.077 61 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 61 Q C -0.310 175.763 176.000 0.123 0.000 0.989 61 Q CA 2.056 57.946 55.803 0.145 0.000 0.853 61 Q CB -1.041 27.768 28.738 0.119 0.000 0.907 61 Q HN 0.420 nan 8.270 nan 0.000 0.418 62 P HA -0.134 nan 4.420 nan 0.000 0.216 62 P C 0.863 178.267 177.300 0.174 0.000 1.153 62 P CA 1.783 64.954 63.100 0.118 0.000 0.848 62 P CB -0.095 31.650 31.700 0.075 0.000 0.787 63 A N -0.844 122.075 122.820 0.166 0.000 1.933 63 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 63 A C 2.204 179.921 177.584 0.221 0.000 1.175 63 A CA 1.357 53.525 52.037 0.218 0.000 0.628 63 A CB -1.624 17.479 19.000 0.171 0.000 0.814 63 A HN 0.167 nan 8.150 nan 0.000 0.444 64 L N -0.743 120.578 121.223 0.162 0.000 2.072 64 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 64 L C 2.447 179.363 176.870 0.077 0.000 1.079 64 L CA 2.069 56.972 54.840 0.105 0.000 0.752 64 L CB -0.233 41.867 42.059 0.068 0.000 0.906 64 L HN 0.439 nan 8.230 nan 0.000 0.436 65 K N -0.967 119.496 120.400 0.104 0.000 2.025 65 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 65 K C 2.119 178.789 176.600 0.117 0.000 1.049 65 K CA 1.795 58.131 56.287 0.082 0.000 0.933 65 K CB -0.325 32.235 32.500 0.099 0.000 0.714 65 K HN 0.241 nan 8.250 nan 0.000 0.438 66 F N 1.979 121.961 119.950 0.053 0.000 2.075 66 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 66 F C 1.460 177.266 175.800 0.010 0.000 1.113 66 F CA 2.124 60.173 58.000 0.083 0.000 1.218 66 F CB -0.396 38.710 39.000 0.176 0.000 0.984 66 F HN 0.152 nan 8.300 nan 0.000 0.472 67 N N -0.465 118.273 118.700 0.064 0.000 2.250 67 N HA 0.011 4.751 4.740 -0.000 0.000 0.181 67 N C 2.049 177.489 175.510 -0.117 0.000 1.017 67 N CA 0.960 54.013 53.050 0.004 0.000 0.866 67 N CB -0.672 37.943 38.487 0.213 0.000 0.985 67 N HN 0.389 nan 8.380 nan 0.000 0.429 68 G N 0.105 108.854 108.800 -0.085 0.000 2.402 68 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 68 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 68 G C 1.541 176.336 174.900 -0.174 0.000 1.162 68 G CA 0.810 45.840 45.100 -0.116 0.000 0.777 68 G HN 0.377 nan 8.290 nan 0.000 0.539 69 G N 0.852 109.520 108.800 -0.220 0.000 2.402 69 G HA2 0.073 4.033 3.960 -0.000 0.000 0.216 69 G HA3 0.073 4.033 3.960 -0.000 0.000 0.216 69 G C 1.790 176.413 174.900 -0.463 0.000 1.162 69 G CA 1.329 46.254 45.100 -0.293 0.000 0.777 69 G HN 0.558 nan 8.290 nan 0.000 0.539 70 G N 0.102 108.460 108.800 -0.737 0.000 2.469 70 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 70 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 70 G C 1.617 176.177 174.900 -0.567 0.000 1.150 70 G CA 1.531 45.870 45.100 -1.268 0.000 0.763 70 G HN 0.561 nan 8.290 nan 0.000 0.561 71 H N 0.757 119.609 119.070 -0.362 0.000 2.299 71 H HA 0.086 4.642 4.556 -0.000 0.000 0.302 71 H C 2.535 177.815 175.328 -0.080 0.000 1.078 71 H CA 1.516 57.560 56.048 -0.006 0.000 1.323 71 H CB -0.309 29.467 29.762 0.024 0.000 1.381 71 H HN 0.332 nan 8.280 nan 0.000 0.498 72 I N 0.305 120.707 120.570 -0.280 0.000 2.127 72 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 72 I C 2.088 177.981 176.117 -0.374 0.000 1.075 72 I CA 1.438 62.535 61.300 -0.338 0.000 1.334 72 I CB -0.385 37.445 38.000 -0.284 0.000 1.040 72 I HN 0.332 nan 8.210 nan 0.000 0.405 73 N N 0.375 118.772 118.700 -0.504 0.000 2.069 73 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 73 N C 1.846 176.907 175.510 -0.749 0.000 1.031 73 N CA 1.723 54.304 53.050 -0.781 0.000 0.852 73 N CB -0.780 36.878 38.487 -1.382 0.000 1.018 73 N HN 0.483 nan 8.380 nan 0.000 0.423 74 H N -0.012 118.697 119.070 -0.603 0.000 2.423 74 H HA 0.144 4.700 4.556 -0.000 0.000 0.297 74 H C 2.133 176.988 175.328 -0.788 0.000 1.075 74 H CA 1.321 56.911 56.048 -0.764 0.000 1.342 74 H CB -0.010 29.155 29.762 -0.996 0.000 1.395 74 H HN 0.118 nan 8.280 nan 0.000 0.530 75 S N -0.063 115.467 115.700 -0.283 0.000 2.368 75 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 75 S C 2.154 176.757 174.600 0.006 0.000 1.030 75 S CA 1.134 59.351 58.200 0.028 0.000 0.999 75 S CB -0.138 63.035 63.200 -0.044 0.000 0.844 75 S HN 0.301 nan 8.310 nan 0.000 0.459 76 I N 0.192 120.728 120.570 -0.056 0.000 2.286 76 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 76 I C 2.090 178.253 176.117 0.078 0.000 1.104 76 I CA 0.961 62.291 61.300 0.051 0.000 1.397 76 I CB -0.302 37.780 38.000 0.136 0.000 1.072 76 I HN 0.194 nan 8.210 nan 0.000 0.417 77 F N 1.141 120.966 119.950 -0.209 0.000 2.091 77 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 77 F C 2.064 177.843 175.800 -0.035 0.000 1.103 77 F CA 1.582 59.456 58.000 -0.210 0.000 1.228 77 F CB -0.649 38.133 39.000 -0.363 0.000 0.984 77 F HN 0.061 nan 8.300 nan 0.000 0.477 78 W N -0.059 121.332 121.300 0.152 0.000 2.363 78 W HA -0.195 4.465 4.660 -0.000 0.000 0.296 78 W C 2.664 179.224 176.519 0.068 0.000 1.212 78 W CA 1.157 58.554 57.345 0.086 0.000 1.260 78 W CB -1.217 28.310 29.460 0.111 0.000 1.131 78 W HN 0.094 nan 8.180 nan 0.000 0.530 79 T N -2.693 112.011 114.554 0.250 0.000 3.023 79 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 79 T C 1.176 175.927 174.700 0.084 0.000 1.093 79 T CA 1.256 63.454 62.100 0.164 0.000 1.129 79 T CB -0.711 68.234 68.868 0.127 0.000 0.899 79 T HN 0.259 nan 8.240 nan 0.000 0.491 80 N N 0.392 119.095 118.700 0.005 0.000 2.494 80 N HA 0.210 4.950 4.740 -0.000 0.000 0.182 80 N C -0.126 175.263 175.510 -0.201 0.000 1.076 80 N CA 0.097 53.083 53.050 -0.107 0.000 0.908 80 N CB -0.027 38.380 38.487 -0.134 0.000 0.967 80 N HN 0.425 nan 8.380 nan 0.000 0.449 81 L N -0.270 120.866 121.223 -0.144 0.000 2.331 81 L HA 0.532 4.872 4.340 -0.000 0.000 0.275 81 L C -0.164 176.629 176.870 -0.128 0.000 1.022 81 L CA -0.637 54.085 54.840 -0.196 0.000 0.812 81 L CB 1.905 43.817 42.059 -0.245 0.000 1.257 81 L HN -0.181 nan 8.230 nan 0.000 0.435 82 S N 1.189 116.741 115.700 -0.245 0.000 2.542 82 S HA 0.436 4.906 4.470 -0.000 0.000 0.276 82 S C -2.378 172.088 174.600 -0.223 0.000 1.148 82 S CA -0.874 57.189 58.200 -0.228 0.000 0.886 82 S CB 2.085 65.253 63.200 -0.053 0.000 1.109 82 S HN 0.424 nan 8.310 nan 0.000 0.458 83 P HA 0.030 nan 4.420 nan 0.000 0.226 83 P C 0.321 177.606 177.300 -0.025 0.000 1.153 83 P CA 0.779 63.816 63.100 -0.105 0.000 0.777 83 P CB -0.012 31.638 31.700 -0.083 0.000 0.794 84 N N -0.262 118.428 118.700 -0.017 0.000 2.238 84 N HA 0.096 4.836 4.740 -0.000 0.000 0.222 84 N C 1.103 176.629 175.510 0.028 0.000 1.133 84 N CA 0.091 53.151 53.050 0.017 0.000 0.854 84 N CB 0.752 39.255 38.487 0.028 0.000 1.041 84 N HN 0.135 nan 8.380 nan 0.000 0.510 85 G N -0.554 108.247 108.800 0.002 0.000 2.531 85 G HA2 0.570 4.530 3.960 -0.000 0.000 0.253 85 G HA3 0.570 4.530 3.960 -0.000 0.000 0.253 85 G C 0.378 175.320 174.900 0.070 0.000 1.439 85 G CA 0.284 45.398 45.100 0.023 0.000 1.056 85 G HN 0.289 nan 8.290 nan 0.000 0.555 86 G N -2.851 106.029 108.800 0.133 0.000 2.631 86 G HA2 0.503 4.463 3.960 -0.000 0.000 0.504 86 G HA3 0.503 4.463 3.960 -0.000 0.000 0.504 86 G C 0.836 175.933 174.900 0.327 0.000 1.306 86 G CA 0.436 45.666 45.100 0.216 0.000 0.897 86 G HN 2.759 nan 8.290 nan 0.000 0.520 87 G N -0.917 108.032 108.800 0.248 0.000 2.539 87 G HA2 0.168 4.128 3.960 -0.000 0.000 0.256 87 G HA3 0.168 4.128 3.960 -0.000 0.000 0.256 87 G C -0.098 174.792 174.900 -0.016 0.000 1.233 87 G CA 1.052 46.220 45.100 0.112 0.000 0.936 87 G HN 1.623 nan 8.290 nan 0.000 0.571 88 E N 1.296 121.273 120.200 -0.372 0.000 2.299 88 E HA 0.558 4.908 4.350 -0.000 0.000 0.265 88 E C -2.323 173.704 176.600 -0.955 0.000 0.911 88 E CA -1.661 54.106 56.400 -1.056 0.000 0.789 88 E CB 2.654 31.716 29.700 -1.064 0.000 1.246 88 E HN 0.473 nan 8.360 nan 0.000 0.427 89 P HA 0.135 nan 4.420 nan 0.000 0.277 89 P C -1.039 175.983 177.300 -0.464 0.000 1.271 89 P CA -0.388 62.258 63.100 -0.756 0.000 0.795 89 P CB 0.845 32.034 31.700 -0.853 0.000 1.101 90 K N -1.114 119.138 120.400 -0.247 0.000 2.439 90 K HA 0.610 4.930 4.320 -0.000 0.000 0.260 90 K C 0.555 177.090 176.600 -0.108 0.000 1.032 90 K CA -0.310 55.874 56.287 -0.172 0.000 0.882 90 K CB 0.574 33.005 32.500 -0.115 0.000 1.420 90 K HN 0.752 nan 8.250 nan 0.000 0.455 91 G N 1.032 109.786 108.800 -0.077 0.000 2.566 91 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.280 91 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.280 91 G C 0.798 175.679 174.900 -0.030 0.000 1.225 91 G CA 0.621 45.699 45.100 -0.036 0.000 0.966 91 G HN 0.671 nan 8.290 nan 0.000 0.560 92 E N -0.402 119.813 120.200 0.025 0.000 2.086 92 E HA -0.158 4.192 4.350 -0.000 0.000 0.200 92 E C 2.669 179.258 176.600 -0.018 0.000 1.012 92 E CA 1.620 58.070 56.400 0.084 0.000 0.812 92 E CB -0.212 29.618 29.700 0.217 0.000 0.743 92 E HN 0.442 nan 8.360 nan 0.000 0.453 93 L N 0.464 121.606 121.223 -0.135 0.000 1.989 93 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 93 L C 2.698 179.379 176.870 -0.315 0.000 1.071 93 L CA 1.095 55.683 54.840 -0.420 0.000 0.749 93 L CB -0.320 41.577 42.059 -0.270 0.000 0.890 93 L HN 0.200 nan 8.230 nan 0.000 0.431 94 L N 0.273 121.349 121.223 -0.245 0.000 2.079 94 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 94 L C 2.412 179.201 176.870 -0.135 0.000 1.081 94 L CA 1.924 56.626 54.840 -0.229 0.000 0.752 94 L CB -0.648 41.261 42.059 -0.250 0.000 0.896 94 L HN 0.327 nan 8.230 nan 0.000 0.433 95 E N -0.669 119.470 120.200 -0.102 0.000 2.058 95 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 95 E C 2.049 178.626 176.600 -0.038 0.000 0.997 95 E CA 1.272 57.643 56.400 -0.048 0.000 0.801 95 E CB -0.178 29.513 29.700 -0.014 0.000 0.746 95 E HN 0.619 nan 8.360 nan 0.000 0.450 96 A N 0.705 123.487 122.820 -0.063 0.000 1.968 96 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 96 A C 2.114 179.665 177.584 -0.055 0.000 1.169 96 A CA 0.771 52.786 52.037 -0.037 0.000 0.638 96 A CB -0.408 18.564 19.000 -0.046 0.000 0.812 96 A HN 0.310 nan 8.150 nan 0.000 0.446 97 I N -0.503 120.025 120.570 -0.069 0.000 2.252 97 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 97 I C 2.401 178.587 176.117 0.116 0.000 1.102 97 I CA 1.389 62.722 61.300 0.055 0.000 1.385 97 I CB -0.198 37.757 38.000 -0.075 0.000 1.064 97 I HN 0.300 nan 8.210 nan 0.000 0.414 98 K N 0.283 120.707 120.400 0.039 0.000 2.057 98 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 98 K C 2.248 178.851 176.600 0.004 0.000 1.050 98 K CA 1.012 57.324 56.287 0.042 0.000 0.935 98 K CB -0.214 32.293 32.500 0.012 0.000 0.715 98 K HN 0.220 nan 8.250 nan 0.000 0.439 99 R N 1.279 121.762 120.500 -0.027 0.000 2.073 99 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 99 R C 1.238 177.460 176.300 -0.130 0.000 1.134 99 R CA 2.033 58.101 56.100 -0.053 0.000 0.952 99 R CB -0.011 30.272 30.300 -0.028 0.000 0.850 99 R HN 0.132 nan 8.270 nan 0.000 0.433 100 D N -1.090 119.160 120.400 -0.250 0.000 2.305 100 D HA -0.048 4.592 4.640 -0.000 0.000 0.206 100 D C 0.909 176.741 176.300 -0.780 0.000 0.974 100 D CA 0.927 54.582 54.000 -0.575 0.000 0.871 100 D CB 0.232 40.533 40.800 -0.831 0.000 0.947 100 D HN 0.262 nan 8.370 nan 0.000 0.516 101 F N -0.981 118.979 119.950 0.017 0.000 2.728 101 F HA 0.332 4.859 4.527 -0.000 0.000 0.314 101 F C 1.912 177.726 175.800 0.023 0.000 1.094 101 F CA 0.208 58.232 58.000 0.040 0.000 1.217 101 F CB 0.996 40.067 39.000 0.119 0.000 1.056 101 F HN 0.024 nan 8.300 nan 0.000 0.577 102 G N 0.455 109.325 108.800 0.117 0.000 2.659 102 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.212 102 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.212 102 G C 0.313 175.261 174.900 0.079 0.000 1.226 102 G CA 0.147 45.291 45.100 0.075 0.000 0.739 102 G HN 0.789 nan 8.290 nan 0.000 0.528 103 S N -1.347 114.426 115.700 0.121 0.000 2.636 103 S HA 0.638 5.108 4.470 -0.000 0.000 0.268 103 S C 0.301 175.000 174.600 0.165 0.000 1.159 103 S CA 0.397 58.663 58.200 0.110 0.000 0.815 103 S CB 1.071 64.308 63.200 0.062 0.000 1.130 103 S HN 1.281 nan 8.310 nan 0.000 0.471 104 F N 1.636 121.585 119.950 -0.001 0.000 2.134 104 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 104 F C 1.737 177.525 175.800 -0.020 0.000 1.097 104 F CA 2.071 60.071 58.000 0.000 0.000 1.264 104 F CB -0.502 38.432 39.000 -0.109 0.000 1.001 104 F HN 0.685 nan 8.300 nan 0.000 0.479 105 D N 0.410 120.734 120.400 -0.127 0.000 2.117 105 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 105 D C 2.227 178.356 176.300 -0.284 0.000 0.987 105 D CA 1.351 55.189 54.000 -0.270 0.000 0.829 105 D CB -0.261 40.463 40.800 -0.127 0.000 0.961 105 D HN 0.334 nan 8.370 nan 0.000 0.460 106 K N -0.260 120.063 120.400 -0.130 0.000 2.097 106 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 106 K C 2.085 178.596 176.600 -0.149 0.000 1.049 106 K CA 0.588 56.822 56.287 -0.087 0.000 0.933 106 K CB -0.259 32.260 32.500 0.032 0.000 0.717 106 K HN 0.151 nan 8.250 nan 0.000 0.442 107 F N 2.437 122.214 119.950 -0.288 0.000 2.134 107 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 107 F C 1.786 177.275 175.800 -0.517 0.000 1.097 107 F CA 1.444 59.146 58.000 -0.497 0.000 1.264 107 F CB -0.094 38.651 39.000 -0.424 0.000 1.001 107 F HN -0.188 nan 8.300 nan 0.000 0.479 108 K N 0.270 119.967 120.400 -1.172 0.000 2.032 108 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 108 K C 2.258 178.431 176.600 -0.711 0.000 1.048 108 K CA 1.816 57.300 56.287 -1.338 0.000 0.927 108 K CB -0.449 31.208 32.500 -1.404 0.000 0.712 108 K HN 0.448 nan 8.250 nan 0.000 0.441 109 E N 0.993 120.891 120.200 -0.504 0.000 2.051 109 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 109 E C 1.767 178.223 176.600 -0.240 0.000 0.991 109 E CA 1.195 57.419 56.400 -0.294 0.000 0.799 109 E CB 0.245 29.818 29.700 -0.213 0.000 0.748 109 E HN 0.118 nan 8.360 nan 0.000 0.449 110 K N 0.569 120.805 120.400 -0.273 0.000 2.032 110 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 110 K C 2.285 178.764 176.600 -0.201 0.000 1.048 110 K CA 0.712 56.880 56.287 -0.199 0.000 0.927 110 K CB -0.678 31.702 32.500 -0.200 0.000 0.712 110 K HN 0.195 nan 8.250 nan 0.000 0.441 111 L N 1.597 122.622 121.223 -0.329 0.000 2.093 111 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 111 L C 2.067 178.869 176.870 -0.112 0.000 1.085 111 L CA 1.825 56.540 54.840 -0.208 0.000 0.755 111 L CB -0.802 41.089 42.059 -0.280 0.000 0.904 111 L HN 0.127 nan 8.230 nan 0.000 0.435 112 T N -0.330 114.172 114.554 -0.088 0.000 2.737 112 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 112 T C 1.912 176.563 174.700 -0.081 0.000 1.038 112 T CA 1.277 63.346 62.100 -0.051 0.000 1.144 112 T CB -0.447 68.416 68.868 -0.009 0.000 0.866 112 T HN 0.497 nan 8.240 nan 0.000 0.434 113 A N 1.437 124.206 122.820 -0.085 0.000 1.908 113 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 113 A C 2.604 180.160 177.584 -0.047 0.000 1.181 113 A CA 1.924 53.923 52.037 -0.064 0.000 0.627 113 A CB -1.051 17.913 19.000 -0.059 0.000 0.818 113 A HN 0.510 nan 8.150 nan 0.000 0.445 114 A N -0.663 122.131 122.820 -0.043 0.000 1.898 114 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 114 A C 2.447 180.018 177.584 -0.021 0.000 1.181 114 A CA 2.005 54.034 52.037 -0.013 0.000 0.620 114 A CB -0.740 18.266 19.000 0.011 0.000 0.819 114 A HN 0.465 nan 8.150 nan 0.000 0.442 115 S N -0.331 115.334 115.700 -0.058 0.000 2.357 115 S HA -0.099 4.371 4.470 -0.000 0.000 0.221 115 S C 1.860 176.410 174.600 -0.082 0.000 1.031 115 S CA 1.340 59.489 58.200 -0.085 0.000 0.982 115 S CB -0.485 62.622 63.200 -0.154 0.000 0.853 115 S HN 0.314 nan 8.310 nan 0.000 0.458 116 V N 1.820 121.680 119.914 -0.089 0.000 2.490 116 V HA -0.109 4.011 4.120 -0.000 0.000 0.250 116 V C 2.453 178.517 176.094 -0.051 0.000 1.061 116 V CA 1.815 64.066 62.300 -0.083 0.000 1.064 116 V CB -1.320 30.453 31.823 -0.083 0.000 0.670 116 V HN 0.606 nan 8.190 nan 0.000 0.461 117 G N 0.094 108.872 108.800 -0.038 0.000 2.744 117 G HA2 0.021 3.981 3.960 -0.000 0.000 0.211 117 G HA3 0.021 3.981 3.960 -0.000 0.000 0.211 117 G C 0.811 175.703 174.900 -0.014 0.000 1.143 117 G CA 0.674 45.761 45.100 -0.022 0.000 0.788 117 G HN 0.547 nan 8.290 nan 0.000 0.534 118 V N -0.444 119.461 119.914 -0.016 0.000 2.529 118 V HA 0.321 4.441 4.120 -0.000 0.000 0.292 118 V C -0.303 175.773 176.094 -0.030 0.000 1.028 118 V CA -0.698 61.595 62.300 -0.011 0.000 1.074 118 V CB 0.656 32.477 31.823 -0.003 0.000 0.958 118 V HN 0.328 nan 8.190 nan 0.000 0.481 119 Q N 5.480 125.263 119.800 -0.028 0.000 2.361 119 Q HA 0.587 4.927 4.340 -0.000 0.000 0.250 119 Q C 0.757 176.714 176.000 -0.071 0.000 1.023 119 Q CA 0.514 56.293 55.803 -0.039 0.000 0.915 119 Q CB 1.054 29.777 28.738 -0.026 0.000 1.238 119 Q HN 1.473 nan 8.270 nan 0.000 0.451 120 G N 1.916 110.655 108.800 -0.102 0.000 2.445 120 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.212 120 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.212 120 G C -0.647 174.085 174.900 -0.280 0.000 1.217 120 G CA -0.736 44.258 45.100 -0.177 0.000 1.002 120 G HN 0.499 nan 8.290 nan 0.000 0.574 121 S N 0.451 115.863 115.700 -0.479 0.000 2.562 121 S HA 0.795 5.265 4.470 -0.000 0.000 0.275 121 S C 0.699 175.012 174.600 -0.478 0.000 1.281 121 S CA 0.769 58.431 58.200 -0.897 0.000 1.045 121 S CB 1.150 63.170 63.200 -1.966 0.000 0.962 121 S HN 2.160 nan 8.310 nan 0.000 0.503 122 G N 0.764 109.396 108.800 -0.280 0.000 2.341 122 G HA2 0.497 4.457 3.960 -0.000 0.000 0.299 122 G HA3 0.497 4.457 3.960 -0.000 0.000 0.299 122 G C -2.601 172.393 174.900 0.156 0.000 1.274 122 G CA -0.851 44.357 45.100 0.179 0.000 0.853 122 G HN 0.550 nan 8.290 nan 0.000 0.493 123 W N -0.733 120.625 121.300 0.097 0.000 3.032 123 W HA 0.656 5.316 4.660 0.000 0.000 0.335 123 W C 0.235 176.688 176.519 -0.109 0.000 1.154 123 W CA -0.299 57.002 57.345 -0.073 0.000 1.204 123 W CB 2.494 31.920 29.460 -0.056 0.000 1.416 123 W HN 0.891 nan 8.180 nan 0.000 0.521 124 G N 1.061 109.815 108.800 -0.076 0.000 2.372 124 G HA2 0.616 4.576 3.960 -0.000 0.000 0.323 124 G HA3 0.616 4.576 3.960 -0.000 0.000 0.323 124 G C -2.096 172.674 174.900 -0.215 0.000 1.152 124 G CA -0.472 44.593 45.100 -0.058 0.000 0.906 124 G HN 0.428 nan 8.290 nan 0.000 0.460 125 W N 1.239 122.624 121.300 0.141 0.000 2.844 125 W HA 0.541 5.201 4.660 -0.000 0.000 0.340 125 W C -0.708 175.921 176.519 0.183 0.000 1.093 125 W CA -0.932 56.504 57.345 0.152 0.000 1.212 125 W CB 2.482 32.013 29.460 0.118 0.000 1.422 125 W HN 0.444 nan 8.180 nan 0.000 0.515 126 L N 3.277 124.808 121.223 0.514 0.000 2.280 126 L HA 0.925 5.265 4.340 -0.000 0.000 0.287 126 L C -0.114 177.041 176.870 0.475 0.000 1.023 126 L CA -0.018 55.111 54.840 0.482 0.000 0.819 126 L CB 0.517 42.883 42.059 0.511 0.000 1.212 126 L HN 0.453 nan 8.230 nan 0.000 0.420 127 G N 3.269 112.318 108.800 0.415 0.000 2.730 127 G HA2 0.531 4.491 3.960 -0.000 0.000 0.289 127 G HA3 0.531 4.491 3.960 -0.000 0.000 0.289 127 G C -1.940 173.195 174.900 0.391 0.000 1.341 127 G CA -0.575 44.732 45.100 0.344 0.000 0.932 127 G HN 0.472 nan 8.290 nan 0.000 0.481 128 F N 1.224 121.287 119.950 0.189 0.000 2.467 128 F HA 0.513 5.040 4.527 -0.000 0.000 0.336 128 F C -0.201 175.662 175.800 0.105 0.000 1.123 128 F CA -1.365 56.747 58.000 0.187 0.000 0.964 128 F CB 1.967 41.079 39.000 0.186 0.000 1.136 128 F HN 0.331 nan 8.300 nan 0.000 0.447 129 N N 6.058 124.414 118.700 -0.573 0.000 2.469 129 N HA 0.115 4.855 4.740 -0.000 0.000 0.239 129 N C 0.635 175.682 175.510 -0.772 0.000 1.053 129 N CA 0.137 52.898 53.050 -0.482 0.000 0.937 129 N CB 0.970 39.229 38.487 -0.381 0.000 1.163 129 N HN 0.809 nan 8.380 nan 0.000 0.509 130 K N 1.874 122.060 120.400 -0.357 0.000 2.211 130 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 130 K C 1.339 177.848 176.600 -0.152 0.000 1.050 130 K CA 0.870 57.082 56.287 -0.124 0.000 0.945 130 K CB 0.322 32.880 32.500 0.097 0.000 0.732 130 K HN 0.626 nan 8.250 nan 0.000 0.451 131 E N 0.523 120.612 120.200 -0.186 0.000 2.028 131 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 131 E C 1.768 178.240 176.600 -0.214 0.000 0.984 131 E CA 0.769 57.078 56.400 -0.152 0.000 0.800 131 E CB 0.278 29.905 29.700 -0.122 0.000 0.758 131 E HN 0.069 nan 8.360 nan 0.000 0.448 132 R N -0.573 119.709 120.500 -0.363 0.000 2.240 132 R HA 0.046 4.386 4.340 -0.000 0.000 0.203 132 R C 1.296 177.289 176.300 -0.512 0.000 1.011 132 R CA 0.864 56.670 56.100 -0.490 0.000 1.007 132 R CB -0.075 29.712 30.300 -0.856 0.000 0.911 132 R HN 0.412 nan 8.270 nan 0.000 0.468 133 G N 2.346 110.828 108.800 -0.530 0.000 2.176 133 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 133 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 133 G C -0.014 174.736 174.900 -0.250 0.000 1.024 133 G CA 0.912 45.810 45.100 -0.337 0.000 0.755 133 G HN 0.700 nan 8.290 nan 0.000 0.507 134 H N -2.657 116.178 119.070 -0.390 0.000 2.949 134 H HA 0.727 5.283 4.556 0.000 0.000 0.356 134 H C -0.161 175.070 175.328 -0.162 0.000 1.212 134 H CA -1.505 54.445 56.048 -0.163 0.000 1.136 134 H CB 1.270 30.957 29.762 -0.125 0.000 1.869 134 H HN 0.113 nan 8.280 nan 0.000 0.556 135 L N 0.930 122.308 121.223 0.257 0.000 2.436 135 L HA 0.277 4.617 4.340 -0.000 0.000 0.265 135 L C 0.043 177.088 176.870 0.292 0.000 1.168 135 L CA -0.028 55.006 54.840 0.324 0.000 0.815 135 L CB 1.046 43.324 42.059 0.365 0.000 1.109 135 L HN 0.598 nan 8.230 nan 0.000 0.462 136 Q N 1.806 121.855 119.800 0.414 0.000 2.309 136 Q HA 0.507 4.847 4.340 -0.000 0.000 0.273 136 Q C -1.536 174.711 176.000 0.412 0.000 1.040 136 Q CA -0.570 55.461 55.803 0.380 0.000 0.834 136 Q CB 2.598 31.493 28.738 0.261 0.000 1.345 136 Q HN 0.522 nan 8.270 nan 0.000 0.414 137 I N 2.324 123.126 120.570 0.386 0.000 2.385 137 I HA 0.735 4.905 4.170 -0.000 0.000 0.294 137 I C -0.325 175.931 176.117 0.232 0.000 0.988 137 I CA -0.371 61.103 61.300 0.290 0.000 1.265 137 I CB 1.629 39.743 38.000 0.190 0.000 1.388 137 I HN 0.686 nan 8.210 nan 0.000 0.480 138 A N 4.899 127.870 122.820 0.252 0.000 2.556 138 A HA 0.932 5.252 4.320 -0.000 0.000 0.294 138 A C -1.298 176.447 177.584 0.269 0.000 1.091 138 A CA -0.619 51.553 52.037 0.225 0.000 0.704 138 A CB 1.786 20.907 19.000 0.201 0.000 1.300 138 A HN 0.743 nan 8.150 nan 0.000 0.406 139 A N 0.074 123.025 122.820 0.219 0.000 2.343 139 A HA 0.654 4.974 4.320 -0.000 0.000 0.316 139 A C -0.683 177.048 177.584 0.246 0.000 1.104 139 A CA -0.385 51.791 52.037 0.231 0.000 0.768 139 A CB 0.707 19.790 19.000 0.137 0.000 1.213 139 A HN 1.190 nan 8.150 nan 0.000 0.456 140 C N 3.968 123.471 119.300 0.338 0.000 2.408 140 C HA 0.748 5.208 4.460 -0.000 0.000 0.321 140 C C -2.297 172.872 174.990 0.298 0.000 1.245 140 C CA -0.982 58.209 59.018 0.288 0.000 1.523 140 C CB 1.600 29.521 27.740 0.303 0.000 2.178 140 C HN 0.755 nan 8.230 nan 0.000 0.488 141 P HA 0.215 nan 4.420 nan 0.000 0.277 141 P C 0.024 177.510 177.300 0.310 0.000 1.240 141 P CA 0.406 63.625 63.100 0.199 0.000 0.798 141 P CB 0.676 32.449 31.700 0.121 0.000 0.979 142 N N 1.216 120.112 118.700 0.326 0.000 1.276 142 N HA -0.243 4.497 4.740 -0.000 0.000 0.137 142 N C 0.813 176.865 175.510 0.903 0.000 0.642 142 N CA 1.322 54.746 53.050 0.623 0.000 0.986 142 N CB -1.373 37.428 38.487 0.524 0.000 1.277 142 N HN 0.585 nan 8.380 nan 0.000 0.495 143 Q N 1.415 121.590 119.800 0.625 0.000 2.159 143 Q HA 0.216 4.556 4.340 -0.000 0.000 0.217 143 Q C -0.970 175.062 176.000 0.054 0.000 0.818 143 Q CA -0.027 55.920 55.803 0.240 0.000 1.008 143 Q CB -0.031 28.598 28.738 -0.181 0.000 1.148 143 Q HN 0.432 nan 8.270 nan 0.000 0.491 144 D N 4.053 124.540 120.400 0.146 0.000 2.451 144 D HA 0.019 4.659 4.640 -0.000 0.000 0.254 144 D C -2.095 174.158 176.300 -0.078 0.000 1.204 144 D CA -0.717 53.310 54.000 0.045 0.000 0.896 144 D CB 0.627 41.479 40.800 0.087 0.000 1.136 144 D HN 0.113 nan 8.370 nan 0.000 0.499 145 P HA -0.021 nan 4.420 nan 0.000 0.275 145 P C 0.832 177.913 177.300 -0.365 0.000 1.228 145 P CA -0.635 62.269 63.100 -0.328 0.000 0.786 145 P CB 1.224 32.744 31.700 -0.300 0.000 0.927 146 L N 3.115 123.948 121.223 -0.651 0.000 1.955 146 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 146 L C 2.823 179.470 176.870 -0.372 0.000 1.072 146 L CA 2.112 56.567 54.840 -0.641 0.000 0.755 146 L CB -1.342 40.017 42.059 -1.166 0.000 0.888 146 L HN 0.459 nan 8.230 nan 0.000 0.432 147 Q N -1.068 118.515 119.800 -0.361 0.000 2.061 147 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 147 Q C 2.021 177.929 176.000 -0.153 0.000 0.984 147 Q CA 1.826 57.502 55.803 -0.213 0.000 0.846 147 Q CB -0.570 28.057 28.738 -0.185 0.000 0.902 147 Q HN 0.663 nan 8.270 nan 0.000 0.421 148 G N -0.635 108.068 108.800 -0.161 0.000 2.432 148 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 148 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 148 G C 1.391 176.239 174.900 -0.085 0.000 1.135 148 G CA 1.468 46.501 45.100 -0.112 0.000 0.767 148 G HN 0.571 nan 8.290 nan 0.000 0.550 149 T N -5.148 109.349 114.554 -0.094 0.000 3.014 149 T HA 0.214 4.564 4.350 -0.000 0.000 0.250 149 T C 1.873 176.544 174.700 -0.047 0.000 1.060 149 T CA 1.356 63.422 62.100 -0.056 0.000 1.040 149 T CB 0.598 69.442 68.868 -0.040 0.000 0.971 149 T HN 0.038 nan 8.240 nan 0.000 0.497 150 T N -0.403 114.108 114.554 -0.071 0.000 2.954 150 T HA 0.485 4.835 4.350 -0.000 0.000 0.252 150 T C 1.561 176.232 174.700 -0.049 0.000 0.983 150 T CA 0.711 62.781 62.100 -0.051 0.000 0.941 150 T CB 0.032 68.866 68.868 -0.056 0.000 1.141 150 T HN 0.641 nan 8.240 nan 0.000 0.500 151 G N 1.541 110.301 108.800 -0.067 0.000 2.253 151 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.251 151 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.251 151 G C 0.103 174.975 174.900 -0.048 0.000 0.998 151 G CA 0.106 45.174 45.100 -0.053 0.000 0.621 151 G HN 0.509 nan 8.290 nan 0.000 0.524 152 L N 1.977 123.168 121.223 -0.053 0.000 2.417 152 L HA 0.406 4.746 4.340 -0.000 0.000 0.268 152 L C 0.884 177.736 176.870 -0.030 0.000 1.158 152 L CA -0.914 53.915 54.840 -0.019 0.000 0.819 152 L CB 0.586 42.647 42.059 0.005 0.000 1.112 152 L HN 0.009 nan 8.230 nan 0.000 0.458 153 I N 4.313 124.923 120.570 0.067 0.000 2.371 153 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 153 I C -1.930 174.223 176.117 0.060 0.000 1.028 153 I CA -2.412 58.923 61.300 0.059 0.000 1.345 153 I CB 0.667 38.758 38.000 0.151 0.000 1.407 153 I HN 0.307 nan 8.210 nan 0.000 0.501 154 P HA 0.219 nan 4.420 nan 0.000 0.276 154 P C 0.139 177.556 177.300 0.196 0.000 1.243 154 P CA -0.108 62.975 63.100 -0.027 0.000 0.768 154 P CB 1.670 33.123 31.700 -0.411 0.000 0.856 155 L N 2.499 123.927 121.223 0.341 0.000 2.519 155 L HA 0.304 4.644 4.340 -0.000 0.000 0.194 155 L C 0.734 177.794 176.870 0.316 0.000 1.072 155 L CA 0.351 55.379 54.840 0.313 0.000 0.845 155 L CB 0.001 42.262 42.059 0.336 0.000 1.138 155 L HN 0.273 nan 8.230 nan 0.000 0.487 156 L N 0.370 121.823 121.223 0.383 0.000 2.470 156 L HA 0.781 5.121 4.340 -0.000 0.000 0.268 156 L C -0.677 176.260 176.870 0.112 0.000 0.964 156 L CA -0.231 54.739 54.840 0.217 0.000 0.839 156 L CB 1.749 43.898 42.059 0.150 0.000 1.276 156 L HN -0.043 nan 8.230 nan 0.000 0.403 157 G N 5.207 113.866 108.800 -0.235 0.000 2.495 157 G HA2 0.703 4.663 3.960 -0.000 0.000 0.318 157 G HA3 0.703 4.663 3.960 -0.000 0.000 0.318 157 G C -1.311 173.406 174.900 -0.305 0.000 1.257 157 G CA -0.513 44.005 45.100 -0.971 0.000 0.962 157 G HN 0.594 nan 8.290 nan 0.000 0.483 158 I N 1.708 122.042 120.570 -0.392 0.000 2.410 158 I HA 0.174 4.344 4.170 -0.000 0.000 0.286 158 I C -1.012 174.732 176.117 -0.621 0.000 1.009 158 I CA -0.785 60.329 61.300 -0.311 0.000 1.111 158 I CB 2.124 39.906 38.000 -0.363 0.000 1.262 158 I HN 0.323 nan 8.210 nan 0.000 0.443 159 D N 6.162 125.863 120.400 -1.166 0.000 2.339 159 D HA 0.138 4.778 4.640 -0.000 0.000 0.256 159 D C 0.624 176.556 176.300 -0.615 0.000 1.214 159 D CA -0.060 52.930 54.000 -1.683 0.000 0.877 159 D CB 1.447 40.988 40.800 -2.098 0.000 1.111 159 D HN 0.351 nan 8.370 nan 0.000 0.478 160 V N 1.682 121.322 119.914 -0.457 0.000 3.177 160 V HA 0.384 4.504 4.120 -0.000 0.000 0.342 160 V C 0.219 176.300 176.094 -0.021 0.000 1.379 160 V CA -1.013 61.245 62.300 -0.070 0.000 1.191 160 V CB -1.123 30.667 31.823 -0.055 0.000 1.167 160 V HN 0.269 nan 8.190 nan 0.000 0.471 161 W N 1.574 122.573 121.300 -0.501 0.000 2.170 161 W HA 0.358 5.018 4.660 0.000 0.000 0.336 161 W C 1.586 177.700 176.519 -0.674 0.000 1.283 161 W CA 0.041 57.046 57.345 -0.567 0.000 1.224 161 W CB 0.611 29.513 29.460 -0.931 0.000 1.132 161 W HN 0.256 nan 8.180 nan 0.000 0.571 162 E N 0.610 120.552 120.200 -0.429 0.000 2.160 162 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 162 E C 1.956 178.166 176.600 -0.649 0.000 0.991 162 E CA 1.683 57.641 56.400 -0.736 0.000 0.810 162 E CB -0.324 29.090 29.700 -0.478 0.000 0.742 162 E HN 0.650 nan 8.360 nan 0.000 0.466 163 H N -0.431 118.458 119.070 -0.301 0.000 2.518 163 H HA 0.096 4.652 4.556 -0.000 0.000 0.289 163 H C 1.705 176.749 175.328 -0.474 0.000 1.051 163 H CA 0.843 56.693 56.048 -0.329 0.000 1.280 163 H CB -0.014 29.509 29.762 -0.399 0.000 1.380 163 H HN 0.121 nan 8.280 nan 0.000 0.566 164 A N 0.616 123.101 122.820 -0.558 0.000 2.169 164 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 164 A C 1.282 178.658 177.584 -0.347 0.000 1.153 164 A CA 0.730 52.506 52.037 -0.436 0.000 0.756 164 A CB -0.466 18.283 19.000 -0.418 0.000 0.813 164 A HN 0.767 nan 8.150 nan 0.000 0.471 165 Y N -7.715 112.348 120.300 -0.395 0.000 2.580 165 Y HA 0.285 4.835 4.550 -0.000 0.000 0.290 165 Y C 1.395 177.264 175.900 -0.051 0.000 0.981 165 Y CA -0.549 57.356 58.100 -0.324 0.000 1.120 165 Y CB -0.331 37.652 38.460 -0.796 0.000 1.415 165 Y HN -0.028 nan 8.280 nan 0.000 0.588 166 Y N 2.021 122.064 120.300 -0.428 0.000 2.114 166 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 166 Y C 2.149 178.009 175.900 -0.065 0.000 1.165 166 Y CA 2.637 60.609 58.100 -0.213 0.000 1.148 166 Y CB -0.241 38.040 38.460 -0.299 0.000 0.972 166 Y HN 0.230 nan 8.280 nan 0.000 0.504 167 L N -0.444 120.805 121.223 0.042 0.000 2.079 167 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 167 L C 2.493 179.308 176.870 -0.092 0.000 1.081 167 L CA 2.047 56.888 54.840 0.002 0.000 0.752 167 L CB -0.481 41.587 42.059 0.015 0.000 0.896 167 L HN 0.348 nan 8.230 nan 0.000 0.433 168 Q N -1.181 118.535 119.800 -0.139 0.000 2.287 168 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 168 Q C 1.540 177.260 176.000 -0.467 0.000 0.946 168 Q CA 0.776 56.378 55.803 -0.335 0.000 0.868 168 Q CB 0.205 28.666 28.738 -0.461 0.000 0.967 168 Q HN 0.449 nan 8.270 nan 0.000 0.516 169 Y N 0.250 120.548 120.300 -0.003 0.000 2.458 169 Y HA 0.251 4.801 4.550 -0.000 0.000 0.256 169 Y C 0.420 176.250 175.900 -0.115 0.000 1.159 169 Y CA -0.245 57.852 58.100 -0.005 0.000 1.261 169 Y CB 0.587 39.095 38.460 0.079 0.000 1.119 169 Y HN 0.006 nan 8.280 nan 0.000 0.524 170 K N 0.402 120.643 120.400 -0.264 0.000 1.939 170 K HA -0.320 4.000 4.320 -0.000 0.000 0.165 170 K C 1.051 177.313 176.600 -0.563 0.000 1.508 170 K CA 1.775 57.570 56.287 -0.820 0.000 0.525 170 K CB -1.379 30.857 32.500 -0.440 0.000 0.615 170 K HN 0.428 nan 8.250 nan 0.000 0.888 171 N N 0.891 119.444 118.700 -0.246 0.000 2.494 171 N HA -0.043 4.697 4.740 -0.000 0.000 0.182 171 N C 0.011 175.600 175.510 0.131 0.000 1.076 171 N CA 0.965 54.097 53.050 0.137 0.000 0.908 171 N CB 0.033 38.612 38.487 0.153 0.000 0.967 171 N HN 0.175 nan 8.380 nan 0.000 0.449 172 V N 2.324 122.276 119.914 0.064 0.000 2.229 172 V HA 0.138 4.258 4.120 -0.000 0.000 0.245 172 V C 1.810 177.852 176.094 -0.087 0.000 1.243 172 V CA -0.281 62.027 62.300 0.014 0.000 1.176 172 V CB -0.256 31.584 31.823 0.028 0.000 1.323 172 V HN 0.237 nan 8.190 nan 0.000 0.499 173 R N 4.553 124.945 120.500 -0.180 0.000 2.091 173 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 173 R C -0.544 175.566 176.300 -0.318 0.000 1.136 173 R CA 1.696 57.523 56.100 -0.454 0.000 0.959 173 R CB -0.666 29.427 30.300 -0.345 0.000 0.856 173 R HN 0.512 nan 8.270 nan 0.000 0.437 174 P HA -0.113 nan 4.420 nan 0.000 0.218 174 P C 0.253 177.432 177.300 -0.201 0.000 1.148 174 P CA 1.286 64.285 63.100 -0.168 0.000 0.822 174 P CB 0.018 31.657 31.700 -0.102 0.000 0.784 175 D N -2.033 118.240 120.400 -0.212 0.000 2.117 175 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 175 D C 1.781 177.689 176.300 -0.654 0.000 0.987 175 D CA 1.078 54.917 54.000 -0.270 0.000 0.829 175 D CB -0.976 39.776 40.800 -0.081 0.000 0.961 175 D HN 0.189 nan 8.370 nan 0.000 0.460 176 Y N 1.075 120.774 120.300 -1.002 0.000 2.181 176 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 176 Y C 1.992 177.549 175.900 -0.572 0.000 1.146 176 Y CA 1.157 58.604 58.100 -1.088 0.000 1.164 176 Y CB -0.591 37.427 38.460 -0.736 0.000 0.982 176 Y HN -0.070 nan 8.280 nan 0.000 0.515 177 L N 0.426 121.272 121.223 -0.628 0.000 2.056 177 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 177 L C 2.668 179.333 176.870 -0.342 0.000 1.078 177 L CA 1.980 56.457 54.840 -0.605 0.000 0.749 177 L CB -0.529 41.314 42.059 -0.360 0.000 0.901 177 L HN 0.146 nan 8.230 nan 0.000 0.433 178 K N -0.141 120.160 120.400 -0.164 0.000 2.097 178 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 178 K C 2.006 178.626 176.600 0.033 0.000 1.049 178 K CA 1.416 57.724 56.287 0.035 0.000 0.933 178 K CB -0.100 32.390 32.500 -0.016 0.000 0.717 178 K HN 0.301 nan 8.250 nan 0.000 0.442 179 A N 0.946 123.694 122.820 -0.119 0.000 1.929 179 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 179 A C 2.098 179.607 177.584 -0.126 0.000 1.176 179 A CA 1.090 53.114 52.037 -0.022 0.000 0.628 179 A CB -0.494 18.558 19.000 0.086 0.000 0.816 179 A HN 0.460 nan 8.150 nan 0.000 0.444 180 I N -1.519 118.839 120.570 -0.353 0.000 2.567 180 I HA -0.250 3.920 4.170 -0.000 0.000 0.257 180 I C 1.867 177.727 176.117 -0.429 0.000 1.184 180 I CA 0.952 61.984 61.300 -0.447 0.000 1.451 180 I CB -0.096 37.475 38.000 -0.715 0.000 1.089 180 I HN 0.615 nan 8.210 nan 0.000 0.441 181 W N 0.742 121.933 121.300 -0.181 0.000 2.421 181 W HA -0.136 4.524 4.660 -0.000 0.000 0.270 181 W C 2.122 178.602 176.519 -0.064 0.000 1.233 181 W CA 0.247 57.550 57.345 -0.070 0.000 1.226 181 W CB -0.456 28.997 29.460 -0.013 0.000 1.121 181 W HN 0.151 nan 8.180 nan 0.000 0.579 182 N N 0.081 118.757 118.700 -0.041 0.000 2.494 182 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 182 N C 1.290 176.648 175.510 -0.254 0.000 1.076 182 N CA 1.499 54.411 53.050 -0.230 0.000 0.908 182 N CB 0.001 38.050 38.487 -0.729 0.000 0.967 182 N HN 0.217 nan 8.380 nan 0.000 0.449 183 V N -2.144 117.632 119.914 -0.229 0.000 3.253 183 V HA 0.329 4.449 4.120 -0.000 0.000 0.320 183 V C 0.436 176.401 176.094 -0.214 0.000 1.442 183 V CA -0.468 61.723 62.300 -0.183 0.000 1.097 183 V CB 0.065 31.797 31.823 -0.152 0.000 1.008 183 V HN -0.139 nan 8.190 nan 0.000 0.463 184 I N 3.252 123.678 120.570 -0.239 0.000 2.587 184 I HA 0.182 4.352 4.170 -0.000 0.000 0.284 184 I C 0.556 176.407 176.117 -0.442 0.000 1.134 184 I CA 0.571 61.609 61.300 -0.436 0.000 1.410 184 I CB 0.164 37.779 38.000 -0.641 0.000 1.392 184 I HN 0.276 nan 8.210 nan 0.000 0.545 185 N N 6.594 125.083 118.700 -0.351 0.000 2.739 185 N HA 0.018 4.758 4.740 -0.000 0.000 0.266 185 N C 0.688 176.103 175.510 -0.157 0.000 1.168 185 N CA -0.142 52.804 53.050 -0.172 0.000 1.055 185 N CB -0.007 38.437 38.487 -0.073 0.000 1.393 185 N HN 0.437 nan 8.380 nan 0.000 0.514 186 W N 1.150 122.489 121.300 0.064 0.000 2.421 186 W HA -0.074 4.586 4.660 -0.000 0.000 0.270 186 W C 2.016 178.563 176.519 0.047 0.000 1.233 186 W CA 0.145 57.528 57.345 0.063 0.000 1.226 186 W CB 0.206 29.689 29.460 0.039 0.000 1.121 186 W HN 0.567 nan 8.180 nan 0.000 0.579 187 E N 0.821 121.151 120.200 0.217 0.000 2.077 187 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 187 E C 2.091 178.768 176.600 0.128 0.000 0.989 187 E CA 1.323 57.812 56.400 0.149 0.000 0.800 187 E CB -0.495 29.268 29.700 0.105 0.000 0.746 187 E HN 0.285 nan 8.360 nan 0.000 0.452 188 N N 0.508 119.268 118.700 0.101 0.000 2.216 188 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 188 N C 2.118 177.696 175.510 0.114 0.000 1.017 188 N CA 1.256 54.359 53.050 0.089 0.000 0.861 188 N CB 0.107 38.632 38.487 0.063 0.000 0.986 188 N HN 0.204 nan 8.380 nan 0.000 0.428 189 V N 0.801 120.793 119.914 0.131 0.000 2.667 189 V HA -0.083 4.037 4.120 -0.000 0.000 0.252 189 V C 1.852 178.092 176.094 0.245 0.000 1.065 189 V CA 1.939 64.353 62.300 0.189 0.000 1.083 189 V CB -0.833 31.102 31.823 0.187 0.000 0.692 189 V HN 0.268 nan 8.190 nan 0.000 0.468 190 T N -0.026 114.673 114.554 0.241 0.000 2.857 190 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 190 T C 1.724 176.543 174.700 0.198 0.000 1.048 190 T CA 1.848 64.082 62.100 0.224 0.000 1.139 190 T CB -0.171 68.801 68.868 0.174 0.000 0.874 190 T HN 0.656 nan 8.240 nan 0.000 0.455 191 E N 0.827 121.112 120.200 0.142 0.000 2.051 191 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 191 E C 2.564 179.210 176.600 0.076 0.000 0.991 191 E CA 0.821 57.276 56.400 0.092 0.000 0.799 191 E CB 0.020 29.764 29.700 0.075 0.000 0.748 191 E HN 0.350 nan 8.360 nan 0.000 0.449 192 R N -0.435 120.127 120.500 0.104 0.000 2.096 192 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 192 R C 2.335 178.675 176.300 0.067 0.000 1.127 192 R CA 1.452 57.603 56.100 0.086 0.000 0.968 192 R CB -0.429 29.946 30.300 0.124 0.000 0.861 192 R HN 0.290 nan 8.270 nan 0.000 0.440 193 Y N 1.085 121.377 120.300 -0.013 0.000 2.181 193 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 193 Y C 2.177 177.971 175.900 -0.177 0.000 1.146 193 Y CA 1.443 59.484 58.100 -0.098 0.000 1.164 193 Y CB -0.019 38.429 38.460 -0.020 0.000 0.982 193 Y HN -0.104 nan 8.280 nan 0.000 0.515 194 M N 0.005 119.517 119.600 -0.146 0.000 2.229 194 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 194 M C 2.438 178.601 176.300 -0.229 0.000 1.063 194 M CA 1.419 56.582 55.300 -0.229 0.000 1.114 194 M CB -1.814 30.753 32.600 -0.055 0.000 1.387 194 M HN 0.448 nan 8.290 nan 0.000 0.420 195 A N -0.102 122.628 122.820 -0.150 0.000 2.019 195 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 195 A C 2.225 179.709 177.584 -0.167 0.000 1.164 195 A CA 1.865 53.832 52.037 -0.117 0.000 0.644 195 A CB -0.874 18.090 19.000 -0.059 0.000 0.805 195 A HN 0.733 nan 8.150 nan 0.000 0.449 196 C N -3.101 116.030 119.300 -0.282 0.000 3.183 196 C HA 0.423 4.883 4.460 -0.000 0.000 0.285 196 C C 0.819 175.485 174.990 -0.539 0.000 1.313 196 C CA -0.812 58.014 59.018 -0.320 0.000 1.711 196 C CB -0.654 26.934 27.740 -0.252 0.000 2.135 196 C HN 0.213 nan 8.230 nan 0.000 0.651 197 K N 2.626 122.647 120.400 -0.633 0.000 2.054 197 K HA 0.357 4.677 4.320 -0.000 0.000 0.242 197 K C -0.432 175.990 176.600 -0.296 0.000 1.157 197 K CA 0.909 56.808 56.287 -0.648 0.000 1.079 197 K CB -0.326 31.747 32.500 -0.711 0.000 1.331 197 K HN 0.600 nan 8.250 nan 0.000 0.317 198 K N 0.000 120.290 120.400 -0.183 0.000 2.780 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 198 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 198 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543