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 1gum_1_E DATA FIRST_RESID 4 DATA SEQUENCE RPKLHYPNGR GRMESVRWVL AAAGVEFDEE FLETKEQLYK LQDGNHLLFQ DATA SEQUENCE QVPMVEIDGM KLVQTRSILH YIADKHNLFG KNLKERTLID MYVEGTLDLL DATA SEQUENCE ELLIMHPFLK PDDQQKEVVN MAQKAIIRYF PVFEKILRGH GQSFLVGNQL DATA SEQUENCE SLADVILLQT ILALEEKIPN ILSAFPFLQE YTVKLSNIPT IKRFLEPGSK DATA SEQUENCE KKPPPDEIYV RTVYNIF 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.349 176.300 0.082 0.000 0.893 4 R CA 0.000 56.141 56.100 0.069 0.000 0.921 4 R CB 0.000 30.325 30.300 0.042 0.000 0.687 5 P HA 0.026 nan 4.420 nan 0.000 0.265 5 P C -1.244 176.108 177.300 0.086 0.000 1.193 5 P CA -0.002 63.158 63.100 0.100 0.000 0.765 5 P CB 0.668 32.428 31.700 0.101 0.000 0.823 6 K N 2.958 123.369 120.400 0.018 0.000 2.307 6 K HA 0.404 4.724 4.320 -0.000 0.000 0.263 6 K C -1.205 175.304 176.600 -0.151 0.000 0.973 6 K CA -0.780 55.463 56.287 -0.072 0.000 0.846 6 K CB 0.546 32.986 32.500 -0.101 0.000 1.100 6 K HN 0.221 nan 8.250 nan 0.000 0.438 7 L N 5.010 126.095 121.223 -0.229 0.000 2.272 7 L HA 0.288 4.628 4.340 -0.000 0.000 0.289 7 L C -0.257 176.406 176.870 -0.345 0.000 1.032 7 L CA -0.247 54.466 54.840 -0.212 0.000 0.810 7 L CB 1.056 43.008 42.059 -0.178 0.000 1.205 7 L HN 0.563 nan 8.230 nan 0.000 0.422 8 H N 4.362 123.468 119.070 0.060 0.000 2.519 8 H HA 0.513 5.069 4.556 -0.000 0.000 0.316 8 H C -1.238 174.297 175.328 0.345 0.000 1.065 8 H CA -0.270 55.861 56.048 0.138 0.000 1.264 8 H CB 1.439 31.263 29.762 0.102 0.000 1.413 8 H HN 0.517 nan 8.280 nan 0.000 0.465 9 Y N 2.142 122.601 120.300 0.265 0.000 2.879 9 Y HA 0.054 4.604 4.550 0.000 0.000 0.385 9 Y C -2.780 173.378 175.900 0.430 0.000 1.153 9 Y CA -1.536 56.753 58.100 0.315 0.000 1.245 9 Y CB 1.105 39.735 38.460 0.284 0.000 1.472 9 Y HN 0.397 nan 8.280 nan 0.000 0.490 10 P HA 0.068 nan 4.420 nan 0.000 0.271 10 P C -0.863 176.605 177.300 0.280 0.000 1.233 10 P CA 0.083 63.270 63.100 0.144 0.000 0.789 10 P CB 0.462 32.148 31.700 -0.023 0.000 0.951 11 N N 0.891 119.526 118.700 -0.107 0.000 2.482 11 N HA 0.384 5.124 4.740 -0.000 0.000 0.242 11 N C -0.225 175.210 175.510 -0.125 0.000 1.100 11 N CA 0.320 52.980 53.050 -0.650 0.000 0.946 11 N CB -0.773 36.886 38.487 -1.380 0.000 1.227 11 N HN 0.575 nan 8.380 nan 0.000 0.508 12 G N 2.221 111.031 108.800 0.017 0.000 2.349 12 G HA2 0.150 4.110 3.960 -0.000 0.000 0.294 12 G HA3 0.150 4.110 3.960 -0.000 0.000 0.294 12 G C 0.295 175.177 174.900 -0.030 0.000 1.380 12 G CA -0.656 44.274 45.100 -0.284 0.000 0.811 12 G HN 0.389 nan 8.290 nan 0.000 0.519 13 R N -0.489 119.893 120.500 -0.197 0.000 2.082 13 R HA 0.225 4.565 4.340 -0.000 0.000 0.228 13 R C 2.222 178.642 176.300 0.199 0.000 1.140 13 R CA 2.313 58.430 56.100 0.028 0.000 0.920 13 R CB -0.901 29.392 30.300 -0.013 0.000 0.828 13 R HN 1.534 nan 8.270 nan 0.000 0.430 14 G N 0.185 109.152 108.800 0.278 0.000 2.627 14 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.312 14 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.312 14 G C 0.444 175.486 174.900 0.236 0.000 1.299 14 G CA 0.843 46.227 45.100 0.474 0.000 0.989 14 G HN 0.442 nan 8.290 nan 0.000 0.547 15 R N -0.758 119.857 120.500 0.190 0.000 2.254 15 R HA 0.215 4.555 4.340 -0.000 0.000 0.195 15 R C 2.537 178.727 176.300 -0.183 0.000 0.957 15 R CA 0.972 57.071 56.100 -0.001 0.000 1.024 15 R CB -0.129 30.180 30.300 0.014 0.000 0.952 15 R HN 0.419 nan 8.270 nan 0.000 0.484 16 M N 1.424 120.727 119.600 -0.495 0.000 2.460 16 M HA -0.075 4.405 4.480 -0.000 0.000 0.263 16 M C 1.664 177.864 176.300 -0.167 0.000 1.071 16 M CA 1.438 56.439 55.300 -0.499 0.000 1.096 16 M CB 0.013 32.063 32.600 -0.917 0.000 1.408 16 M HN -0.117 nan 8.290 nan 0.000 0.463 17 E N -0.276 119.911 120.200 -0.022 0.000 2.097 17 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 17 E C 1.745 178.492 176.600 0.246 0.000 1.000 17 E CA 2.061 58.559 56.400 0.163 0.000 0.804 17 E CB -0.239 29.605 29.700 0.241 0.000 0.740 17 E HN 0.629 nan 8.360 nan 0.000 0.454 18 S N -0.730 115.036 115.700 0.110 0.000 2.442 18 S HA -0.114 4.356 4.470 -0.000 0.000 0.236 18 S C 2.049 176.670 174.600 0.035 0.000 1.007 18 S CA 0.997 59.244 58.200 0.078 0.000 0.965 18 S CB -0.184 62.993 63.200 -0.039 0.000 0.773 18 S HN 0.108 nan 8.310 nan 0.000 0.504 19 V N 2.359 122.244 119.914 -0.048 0.000 2.323 19 V HA -0.136 3.984 4.120 -0.000 0.000 0.244 19 V C 2.546 178.515 176.094 -0.208 0.000 1.041 19 V CA 1.545 63.762 62.300 -0.138 0.000 1.025 19 V CB -0.680 31.021 31.823 -0.203 0.000 0.656 19 V HN 0.387 nan 8.190 nan 0.000 0.451 20 R N -1.128 119.252 120.500 -0.200 0.000 2.103 20 R HA -0.237 4.103 4.340 -0.000 0.000 0.242 20 R C 2.149 178.272 176.300 -0.294 0.000 1.142 20 R CA 2.294 58.276 56.100 -0.197 0.000 0.960 20 R CB -0.526 29.865 30.300 0.151 0.000 0.858 20 R HN 0.518 nan 8.270 nan 0.000 0.439 21 W N 0.419 121.502 121.300 -0.361 0.000 2.317 21 W HA -0.220 4.440 4.660 -0.000 0.000 0.318 21 W C 2.278 178.534 176.519 -0.439 0.000 1.227 21 W CA 1.310 58.310 57.345 -0.575 0.000 1.269 21 W CB -0.557 28.737 29.460 -0.277 0.000 1.155 21 W HN -0.156 nan 8.180 nan 0.000 0.484 22 V N 0.320 120.220 119.914 -0.023 0.000 2.358 22 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 22 V C 2.140 178.142 176.094 -0.154 0.000 1.047 22 V CA 1.632 63.882 62.300 -0.083 0.000 1.035 22 V CB -1.082 30.689 31.823 -0.087 0.000 0.658 22 V HN 0.187 nan 8.190 nan 0.000 0.452 23 L N 0.084 121.211 121.223 -0.159 0.000 1.990 23 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 23 L C 2.774 179.610 176.870 -0.057 0.000 1.072 23 L CA 1.887 56.668 54.840 -0.099 0.000 0.755 23 L CB -0.837 41.205 42.059 -0.029 0.000 0.889 23 L HN 0.389 nan 8.230 nan 0.000 0.432 24 A N -0.171 122.589 122.820 -0.099 0.000 1.883 24 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 24 A C 2.489 179.971 177.584 -0.170 0.000 1.186 24 A CA 2.037 53.967 52.037 -0.177 0.000 0.624 24 A CB -0.830 17.812 19.000 -0.595 0.000 0.822 24 A HN 0.458 nan 8.150 nan 0.000 0.444 25 A N -0.389 122.314 122.820 -0.196 0.000 1.933 25 A HA 0.207 4.527 4.320 -0.000 0.000 0.218 25 A C 2.339 179.877 177.584 -0.078 0.000 1.175 25 A CA 1.848 53.826 52.037 -0.097 0.000 0.628 25 A CB -0.859 18.118 19.000 -0.039 0.000 0.814 25 A HN 1.166 nan 8.150 nan 0.000 0.444 26 A N -1.332 121.412 122.820 -0.127 0.000 2.239 26 A HA 0.373 4.693 4.320 -0.000 0.000 0.209 26 A C 1.792 179.329 177.584 -0.078 0.000 1.171 26 A CA 1.196 53.139 52.037 -0.157 0.000 0.768 26 A CB -1.227 17.507 19.000 -0.442 0.000 0.790 26 A HN 1.909 nan 8.150 nan 0.000 0.478 27 G N -1.062 107.704 108.800 -0.058 0.000 2.249 27 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.273 27 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.273 27 G C 0.030 174.928 174.900 -0.003 0.000 1.036 27 G CA 0.358 45.445 45.100 -0.022 0.000 0.824 27 G HN 0.827 nan 8.290 nan 0.000 0.504 28 V N 0.135 120.045 119.914 -0.006 0.000 2.370 28 V HA 0.384 4.504 4.120 -0.000 0.000 0.279 28 V C 0.677 176.821 176.094 0.083 0.000 1.029 28 V CA -0.669 61.660 62.300 0.047 0.000 0.870 28 V CB 1.632 33.473 31.823 0.030 0.000 0.984 28 V HN 0.444 nan 8.190 nan 0.000 0.451 29 E N 3.934 124.150 120.200 0.026 0.000 2.343 29 E HA 0.603 4.952 4.350 -0.000 0.000 0.269 29 E C -0.930 175.686 176.600 0.027 0.000 1.047 29 E CA -0.161 56.189 56.400 -0.084 0.000 0.874 29 E CB 1.161 30.802 29.700 -0.098 0.000 1.033 29 E HN 0.593 nan 8.360 nan 0.000 0.409 30 F N -0.516 119.422 119.950 -0.020 0.000 2.745 30 F HA 0.525 5.052 4.527 -0.000 0.000 0.316 30 F C -1.069 174.702 175.800 -0.048 0.000 1.155 30 F CA -1.152 56.830 58.000 -0.030 0.000 0.937 30 F CB 1.148 40.129 39.000 -0.031 0.000 1.361 30 F HN 0.185 nan 8.300 nan 0.000 0.472 31 D N -0.197 120.359 120.400 0.260 0.000 2.497 31 D HA 0.465 5.105 4.640 -0.000 0.000 0.243 31 D C -1.445 174.897 176.300 0.070 0.000 1.039 31 D CA -0.529 53.523 54.000 0.087 0.000 1.052 31 D CB 2.583 43.366 40.800 -0.029 0.000 1.344 31 D HN 0.673 nan 8.370 nan 0.000 0.553 32 E N 0.302 120.416 120.200 -0.145 0.000 2.292 32 E HA 0.309 4.659 4.350 -0.000 0.000 0.272 32 E C -1.089 175.139 176.600 -0.620 0.000 0.881 32 E CA -0.567 55.586 56.400 -0.412 0.000 0.754 32 E CB 2.915 32.263 29.700 -0.586 0.000 1.201 32 E HN 0.253 nan 8.360 nan 0.000 0.425 33 E N 2.827 122.654 120.200 -0.620 0.000 2.186 33 E HA 0.236 4.586 4.350 -0.000 0.000 0.255 33 E C -1.243 175.213 176.600 -0.240 0.000 0.881 33 E CA -0.578 55.574 56.400 -0.414 0.000 0.752 33 E CB 0.786 30.296 29.700 -0.317 0.000 1.176 33 E HN 0.265 nan 8.360 nan 0.000 0.421 34 F N 3.352 123.341 119.950 0.065 0.000 2.427 34 F HA 0.251 4.778 4.527 0.000 0.000 0.352 34 F C 0.577 176.423 175.800 0.077 0.000 1.100 34 F CA -0.516 57.538 58.000 0.091 0.000 1.191 34 F CB 0.447 39.497 39.000 0.083 0.000 1.128 34 F HN 0.284 nan 8.300 nan 0.000 0.533 35 L N 3.994 125.407 121.223 0.317 0.000 2.349 35 L HA 0.285 4.625 4.340 -0.000 0.000 0.275 35 L C 0.533 177.444 176.870 0.068 0.000 1.115 35 L CA 0.124 55.042 54.840 0.129 0.000 0.820 35 L CB 0.835 42.910 42.059 0.027 0.000 1.135 35 L HN 0.691 nan 8.230 nan 0.000 0.445 36 E N 0.003 120.211 120.200 0.013 0.000 2.536 36 E HA 0.161 4.511 4.350 -0.000 0.000 0.220 36 E C -0.490 176.061 176.600 -0.082 0.000 0.876 36 E CA -0.026 56.359 56.400 -0.024 0.000 1.190 36 E CB 1.115 30.822 29.700 0.012 0.000 1.191 36 E HN 0.608 nan 8.360 nan 0.000 0.557 37 T N 0.011 114.497 114.554 -0.114 0.000 2.900 37 T HA 0.202 4.552 4.350 -0.000 0.000 0.303 37 T C 0.318 174.865 174.700 -0.255 0.000 1.142 37 T CA -0.879 61.131 62.100 -0.151 0.000 1.007 37 T CB 2.619 71.439 68.868 -0.080 0.000 1.156 37 T HN -0.108 nan 8.240 nan 0.000 0.490 38 K N 1.072 121.292 120.400 -0.300 0.000 2.044 38 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 38 K C 2.042 178.354 176.600 -0.479 0.000 1.049 38 K CA 1.851 57.857 56.287 -0.468 0.000 0.927 38 K CB 0.047 32.333 32.500 -0.357 0.000 0.713 38 K HN 0.698 nan 8.250 nan 0.000 0.443 39 E N 0.623 120.718 120.200 -0.175 0.000 2.051 39 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 39 E C 1.913 178.524 176.600 0.019 0.000 0.991 39 E CA 1.720 58.136 56.400 0.026 0.000 0.799 39 E CB -0.053 29.704 29.700 0.095 0.000 0.748 39 E HN 0.522 nan 8.360 nan 0.000 0.449 40 Q N 0.303 120.085 119.800 -0.031 0.000 2.181 40 Q HA -0.191 4.149 4.340 -0.000 0.000 0.205 40 Q C 2.342 178.336 176.000 -0.010 0.000 0.980 40 Q CA 1.168 56.971 55.803 0.000 0.000 0.862 40 Q CB -0.300 28.440 28.738 0.004 0.000 0.905 40 Q HN 0.233 nan 8.270 nan 0.000 0.429 41 L N -0.034 121.120 121.223 -0.115 0.000 2.017 41 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 41 L C 1.964 178.823 176.870 -0.018 0.000 1.073 41 L CA 1.797 56.555 54.840 -0.137 0.000 0.745 41 L CB -0.851 40.988 42.059 -0.367 0.000 0.894 41 L HN 0.094 nan 8.230 nan 0.000 0.432 42 Y N 0.954 121.243 120.300 -0.019 0.000 2.114 42 Y HA -0.297 4.252 4.550 -0.000 0.000 0.282 42 Y C 2.478 178.388 175.900 0.017 0.000 1.165 42 Y CA 1.993 60.093 58.100 -0.000 0.000 1.148 42 Y CB -0.877 37.579 38.460 -0.007 0.000 0.972 42 Y HN 0.345 nan 8.280 nan 0.000 0.504 43 K N -0.976 119.544 120.400 0.201 0.000 2.211 43 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 43 K C 1.939 178.640 176.600 0.169 0.000 1.050 43 K CA 1.151 57.525 56.287 0.145 0.000 0.945 43 K CB -0.439 32.127 32.500 0.111 0.000 0.732 43 K HN 0.148 nan 8.250 nan 0.000 0.451 44 L N 2.404 123.720 121.223 0.156 0.000 2.027 44 L HA -0.168 4.171 4.340 -0.000 0.000 0.206 44 L C 2.376 179.368 176.870 0.202 0.000 1.074 44 L CA 1.740 56.698 54.840 0.198 0.000 0.745 44 L CB -0.614 41.485 42.059 0.066 0.000 0.898 44 L HN 0.243 nan 8.230 nan 0.000 0.433 45 Q N -1.409 118.474 119.800 0.138 0.000 2.083 45 Q HA -0.236 4.104 4.340 -0.000 0.000 0.198 45 Q C 1.785 177.808 176.000 0.038 0.000 0.969 45 Q CA 1.616 57.478 55.803 0.098 0.000 0.838 45 Q CB -0.721 28.104 28.738 0.144 0.000 0.900 45 Q HN 0.486 nan 8.270 nan 0.000 0.436 46 D N 1.349 121.789 120.400 0.067 0.000 2.133 46 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 46 D C 1.959 178.212 176.300 -0.078 0.000 0.997 46 D CA 1.741 55.744 54.000 0.004 0.000 0.840 46 D CB -0.486 40.326 40.800 0.021 0.000 0.947 46 D HN 0.382 nan 8.370 nan 0.000 0.452 47 G N -1.108 107.623 108.800 -0.116 0.000 2.679 47 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.212 47 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.212 47 G C 0.375 174.850 174.900 -0.708 0.000 1.137 47 G CA 0.598 45.462 45.100 -0.393 0.000 0.787 47 G HN 0.308 nan 8.290 nan 0.000 0.534 48 N N -0.560 117.867 118.700 -0.456 0.000 2.861 48 N HA -0.117 4.623 4.740 -0.000 0.000 0.247 48 N C 0.525 175.811 175.510 -0.373 0.000 1.117 48 N CA 0.728 53.578 53.050 -0.334 0.000 0.703 48 N CB -1.561 36.785 38.487 -0.236 0.000 1.052 48 N HN 0.539 nan 8.380 nan 0.000 0.555 49 H N -0.635 118.402 119.070 -0.056 0.000 2.486 49 H HA 0.235 4.791 4.556 -0.000 0.000 0.287 49 H C 0.775 176.051 175.328 -0.086 0.000 1.010 49 H CA 0.427 56.425 56.048 -0.084 0.000 1.324 49 H CB 0.645 30.333 29.762 -0.123 0.000 1.446 49 H HN 0.229 nan 8.280 nan 0.000 0.537 50 L N 2.555 123.813 121.223 0.058 0.000 2.270 50 L HA 0.061 4.400 4.340 -0.000 0.000 0.286 50 L C 1.446 178.295 176.870 -0.034 0.000 1.059 50 L CA -0.396 54.463 54.840 0.031 0.000 0.839 50 L CB 1.449 43.552 42.059 0.074 0.000 1.221 50 L HN 0.049 nan 8.230 nan 0.000 0.431 51 L N 3.696 124.843 121.223 -0.126 0.000 2.064 51 L HA -0.227 4.113 4.340 -0.000 0.000 0.216 51 L C 1.015 177.632 176.870 -0.422 0.000 1.077 51 L CA 2.389 57.019 54.840 -0.351 0.000 0.766 51 L CB -0.252 41.480 42.059 -0.545 0.000 0.890 51 L HN 0.474 nan 8.230 nan 0.000 0.435 52 F N -1.244 118.722 119.950 0.026 0.000 2.814 52 F HA 0.330 4.857 4.527 -0.000 0.000 0.326 52 F C 0.752 176.575 175.800 0.039 0.000 1.159 52 F CA -0.552 57.464 58.000 0.027 0.000 1.234 52 F CB 0.143 39.156 39.000 0.021 0.000 1.016 52 F HN -0.041 nan 8.300 nan 0.000 0.510 53 Q N -0.306 119.600 119.800 0.175 0.000 2.429 53 Q HA -0.200 4.140 4.340 -0.000 0.000 0.232 53 Q C -0.433 175.663 176.000 0.160 0.000 0.724 53 Q CA 0.862 56.754 55.803 0.149 0.000 1.287 53 Q CB -1.988 26.840 28.738 0.149 0.000 1.429 53 Q HN 0.647 nan 8.270 nan 0.000 0.721 54 Q N -1.055 118.845 119.800 0.167 0.000 2.553 54 Q HA 0.809 5.149 4.340 -0.000 0.000 0.293 54 Q C -0.129 175.979 176.000 0.179 0.000 1.038 54 Q CA -0.778 55.127 55.803 0.171 0.000 0.777 54 Q CB 2.279 31.096 28.738 0.132 0.000 1.487 54 Q HN 0.071 nan 8.270 nan 0.000 0.426 55 V N -2.615 117.432 119.914 0.222 0.000 2.732 55 V HA 0.642 4.762 4.120 -0.000 0.000 0.310 55 V C -2.539 173.735 176.094 0.300 0.000 1.053 55 V CA -2.505 59.970 62.300 0.292 0.000 0.957 55 V CB 0.736 32.815 31.823 0.427 0.000 1.018 55 V HN 0.572 nan 8.190 nan 0.000 0.452 56 P HA 0.275 nan 4.420 nan 0.000 0.268 56 P C -0.634 176.754 177.300 0.147 0.000 1.205 56 P CA 0.133 63.336 63.100 0.172 0.000 0.771 56 P CB 0.344 32.029 31.700 -0.024 0.000 0.858 57 M N 3.328 123.036 119.600 0.181 0.000 2.393 57 M HA 0.424 4.904 4.480 -0.000 0.000 0.299 57 M C -1.883 174.514 176.300 0.162 0.000 1.103 57 M CA -0.888 54.496 55.300 0.141 0.000 0.910 57 M CB 2.275 34.940 32.600 0.108 0.000 1.659 57 M HN -0.000 nan 8.290 nan 0.000 0.445 58 V N 4.279 124.250 119.914 0.094 0.000 2.623 58 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 58 V C -0.697 175.429 176.094 0.054 0.000 1.054 58 V CA -0.761 61.581 62.300 0.069 0.000 0.882 58 V CB 2.296 34.114 31.823 -0.009 0.000 1.002 58 V HN 0.795 nan 8.190 nan 0.000 0.424 59 E N 5.682 125.933 120.200 0.084 0.000 2.105 59 E HA 0.544 4.894 4.350 -0.000 0.000 0.285 59 E C -0.810 175.813 176.600 0.038 0.000 1.055 59 E CA -0.133 56.301 56.400 0.057 0.000 0.843 59 E CB 1.980 31.731 29.700 0.085 0.000 1.067 59 E HN 0.428 nan 8.360 nan 0.000 0.398 60 I N 2.614 123.192 120.570 0.013 0.000 2.722 60 I HA 0.061 4.230 4.170 -0.000 0.000 0.292 60 I C -1.131 175.001 176.117 0.025 0.000 1.267 60 I CA -0.433 60.895 61.300 0.046 0.000 1.036 60 I CB 1.933 39.979 38.000 0.077 0.000 1.281 60 I HN 0.445 nan 8.210 nan 0.000 0.423 61 D N 5.374 125.824 120.400 0.083 0.000 2.751 61 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 61 D C 0.970 177.287 176.300 0.027 0.000 1.149 61 D CA 1.703 55.753 54.000 0.084 0.000 0.682 61 D CB -1.236 39.675 40.800 0.186 0.000 1.068 61 D HN 1.191 nan 8.370 nan 0.000 0.429 62 G N -1.288 107.523 108.800 0.019 0.000 2.179 62 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 62 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 62 G C 0.299 175.189 174.900 -0.018 0.000 1.010 62 G CA 0.940 46.044 45.100 0.007 0.000 0.736 62 G HN 0.466 nan 8.290 nan 0.000 0.513 63 M N -1.147 118.426 119.600 -0.045 0.000 2.724 63 M HA 0.574 5.054 4.480 -0.000 0.000 0.310 63 M C 0.114 176.382 176.300 -0.054 0.000 1.217 63 M CA -0.712 54.542 55.300 -0.076 0.000 0.894 63 M CB 1.955 34.457 32.600 -0.163 0.000 1.719 63 M HN -0.050 nan 8.290 nan 0.000 0.479 64 K N 2.562 122.930 120.400 -0.053 0.000 2.484 64 K HA 0.488 4.808 4.320 -0.000 0.000 0.226 64 K C -1.419 175.155 176.600 -0.043 0.000 1.031 64 K CA -0.228 56.043 56.287 -0.026 0.000 1.026 64 K CB 0.284 32.783 32.500 -0.001 0.000 1.412 64 K HN 0.547 nan 8.250 nan 0.000 0.492 65 L N 2.537 123.729 121.223 -0.052 0.000 2.397 65 L HA 0.344 4.684 4.340 -0.000 0.000 0.271 65 L C 0.466 177.335 176.870 -0.003 0.000 1.148 65 L CA -0.788 54.021 54.840 -0.051 0.000 0.825 65 L CB 0.456 42.461 42.059 -0.090 0.000 1.117 65 L HN 0.200 nan 8.230 nan 0.000 0.456 66 V N -0.129 119.792 119.914 0.011 0.000 3.001 66 V HA 0.623 4.743 4.120 -0.000 0.000 0.314 66 V C -0.948 175.191 176.094 0.076 0.000 1.099 66 V CA -0.784 61.550 62.300 0.057 0.000 0.989 66 V CB 1.869 33.742 31.823 0.083 0.000 1.040 66 V HN 0.839 nan 8.190 nan 0.000 0.434 67 Q N 1.106 120.953 119.800 0.079 0.000 2.238 67 Q HA -0.120 4.220 4.340 -0.000 0.000 0.293 67 Q C 0.857 176.855 176.000 -0.003 0.000 1.068 67 Q CA 0.805 56.640 55.803 0.053 0.000 0.653 67 Q CB -1.773 27.013 28.738 0.079 0.000 0.781 67 Q HN 1.245 nan 8.270 nan 0.000 0.319 68 T N 1.220 115.760 114.554 -0.023 0.000 2.624 68 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 68 T C 1.698 176.330 174.700 -0.114 0.000 1.041 68 T CA 1.945 64.008 62.100 -0.062 0.000 1.159 68 T CB -0.032 68.800 68.868 -0.059 0.000 0.863 68 T HN 0.503 nan 8.240 nan 0.000 0.434 69 R N 1.045 121.458 120.500 -0.145 0.000 2.105 69 R HA -0.046 4.294 4.340 -0.000 0.000 0.239 69 R C 2.971 178.959 176.300 -0.521 0.000 1.135 69 R CA 1.498 57.402 56.100 -0.327 0.000 0.967 69 R CB -0.560 29.593 30.300 -0.245 0.000 0.861 69 R HN 0.300 nan 8.270 nan 0.000 0.442 70 S N 1.042 116.616 115.700 -0.210 0.000 2.368 70 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 70 S C 2.005 176.618 174.600 0.021 0.000 1.030 70 S CA 1.139 59.306 58.200 -0.056 0.000 0.999 70 S CB -0.146 63.078 63.200 0.039 0.000 0.844 70 S HN 0.199 nan 8.310 nan 0.000 0.459 71 I N 1.320 121.887 120.570 -0.004 0.000 2.163 71 I HA -0.175 3.995 4.170 -0.000 0.000 0.240 71 I C 2.030 178.202 176.117 0.091 0.000 1.081 71 I CA 1.057 62.390 61.300 0.055 0.000 1.353 71 I CB -0.402 37.598 38.000 -0.000 0.000 1.054 71 I HN 0.214 nan 8.210 nan 0.000 0.407 72 L N -0.226 120.987 121.223 -0.017 0.000 2.079 72 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 72 L C 2.529 179.468 176.870 0.116 0.000 1.081 72 L CA 1.683 56.519 54.840 -0.007 0.000 0.752 72 L CB -1.083 40.927 42.059 -0.081 0.000 0.896 72 L HN 0.358 nan 8.230 nan 0.000 0.433 73 H N -2.320 116.840 119.070 0.150 0.000 2.387 73 H HA -0.219 4.337 4.556 -0.000 0.000 0.299 73 H C 2.080 177.584 175.328 0.294 0.000 1.090 73 H CA 1.381 57.606 56.048 0.296 0.000 1.332 73 H CB -0.048 29.942 29.762 0.380 0.000 1.386 73 H HN 0.268 nan 8.280 nan 0.000 0.516 74 Y N 1.682 122.129 120.300 0.245 0.000 2.070 74 Y HA -0.248 4.302 4.550 -0.000 0.000 0.279 74 Y C 2.298 178.305 175.900 0.178 0.000 1.134 74 Y CA 1.563 59.769 58.100 0.178 0.000 1.113 74 Y CB -0.599 37.929 38.460 0.113 0.000 0.981 74 Y HN 0.033 nan 8.280 nan 0.000 0.487 75 I N 0.465 121.108 120.570 0.121 0.000 2.194 75 I HA -0.413 3.757 4.170 -0.000 0.000 0.246 75 I C 2.678 178.832 176.117 0.062 0.000 1.093 75 I CA 1.413 62.735 61.300 0.037 0.000 1.355 75 I CB -0.955 37.070 38.000 0.042 0.000 1.046 75 I HN 0.400 nan 8.210 nan 0.000 0.413 76 A N 0.398 123.256 122.820 0.063 0.000 1.883 76 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 76 A C 2.041 179.709 177.584 0.140 0.000 1.186 76 A CA 2.232 54.302 52.037 0.055 0.000 0.624 76 A CB -0.627 18.329 19.000 -0.073 0.000 0.822 76 A HN 0.357 nan 8.150 nan 0.000 0.444 77 D N -0.599 119.903 120.400 0.170 0.000 2.178 77 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 77 D C 1.649 177.906 176.300 -0.071 0.000 0.974 77 D CA 0.831 54.882 54.000 0.086 0.000 0.841 77 D CB -0.069 40.771 40.800 0.067 0.000 0.953 77 D HN 0.151 nan 8.370 nan 0.000 0.478 78 K N 0.070 120.360 120.400 -0.184 0.000 2.365 78 K HA -0.048 4.272 4.320 -0.000 0.000 0.199 78 K C 0.315 176.722 176.600 -0.322 0.000 1.045 78 K CA 0.618 56.728 56.287 -0.295 0.000 0.962 78 K CB -0.090 32.170 32.500 -0.400 0.000 0.759 78 K HN 0.331 nan 8.250 nan 0.000 0.469 79 H N -0.643 118.373 119.070 -0.091 0.000 2.767 79 H HA 0.228 4.784 4.556 -0.000 0.000 0.235 79 H C -0.459 174.844 175.328 -0.043 0.000 1.256 79 H CA -0.489 55.524 56.048 -0.059 0.000 0.957 79 H CB -0.183 29.547 29.762 -0.053 0.000 2.117 79 H HN 0.125 nan 8.280 nan 0.000 0.602 80 N N 1.325 120.062 118.700 0.062 0.000 2.735 80 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 80 N C -0.237 175.288 175.510 0.025 0.000 1.083 80 N CA 0.240 53.312 53.050 0.037 0.000 0.703 80 N CB -0.573 37.918 38.487 0.006 0.000 1.005 80 N HN 0.466 nan 8.380 nan 0.000 0.550 81 L N -0.603 120.642 121.223 0.036 0.000 2.693 81 L HA 0.190 4.530 4.340 -0.000 0.000 0.235 81 L C 0.754 177.591 176.870 -0.055 0.000 1.127 81 L CA -0.079 54.743 54.840 -0.031 0.000 0.914 81 L CB 0.097 42.117 42.059 -0.065 0.000 1.193 81 L HN 0.099 nan 8.230 nan 0.000 0.502 82 F N 1.122 121.063 119.950 -0.015 0.000 2.647 82 F HA 0.481 5.008 4.527 -0.000 0.000 0.300 82 F C 1.278 177.057 175.800 -0.036 0.000 1.106 82 F CA -0.291 57.696 58.000 -0.022 0.000 1.313 82 F CB -0.048 38.934 39.000 -0.030 0.000 1.007 82 F HN 0.082 nan 8.300 nan 0.000 0.536 83 G N 1.250 110.152 108.800 0.170 0.000 2.681 83 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 83 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 83 G C 0.505 175.436 174.900 0.051 0.000 1.353 83 G CA -0.153 45.006 45.100 0.098 0.000 0.872 83 G HN 0.207 nan 8.290 nan 0.000 0.557 84 K N 0.318 120.730 120.400 0.020 0.000 2.520 84 K HA 0.204 4.524 4.320 -0.000 0.000 0.206 84 K C 0.450 177.041 176.600 -0.015 0.000 1.122 84 K CA 0.560 56.846 56.287 -0.003 0.000 1.045 84 K CB 0.929 33.424 32.500 -0.009 0.000 0.932 84 K HN 0.950 nan 8.250 nan 0.000 0.571 85 N N -1.579 117.111 118.700 -0.017 0.000 3.261 85 N HA 0.023 4.763 4.740 -0.000 0.000 0.248 85 N C 0.161 175.642 175.510 -0.049 0.000 1.498 85 N CA -0.744 52.286 53.050 -0.034 0.000 0.884 85 N CB 0.211 38.683 38.487 -0.024 0.000 1.428 85 N HN -0.180 nan 8.380 nan 0.000 0.517 86 L N 0.121 121.310 121.223 -0.057 0.000 2.012 86 L HA 0.058 4.398 4.340 -0.000 0.000 0.210 86 L C 1.694 178.532 176.870 -0.053 0.000 1.073 86 L CA 1.946 56.744 54.840 -0.071 0.000 0.748 86 L CB -0.762 41.258 42.059 -0.065 0.000 0.891 86 L HN 0.616 nan 8.230 nan 0.000 0.431 87 K N 0.055 120.435 120.400 -0.034 0.000 2.032 87 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 87 K C 2.007 178.594 176.600 -0.021 0.000 1.048 87 K CA 1.585 57.858 56.287 -0.024 0.000 0.927 87 K CB -0.525 31.969 32.500 -0.010 0.000 0.712 87 K HN 0.512 nan 8.250 nan 0.000 0.441 88 E N 0.392 120.587 120.200 -0.007 0.000 2.012 88 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 88 E C 2.291 178.903 176.600 0.021 0.000 1.007 88 E CA 1.134 57.542 56.400 0.013 0.000 0.816 88 E CB -0.181 29.536 29.700 0.029 0.000 0.762 88 E HN 0.208 nan 8.360 nan 0.000 0.451 89 R N 0.224 120.741 120.500 0.028 0.000 2.134 89 R HA -0.196 4.144 4.340 -0.000 0.000 0.248 89 R C 2.405 178.730 176.300 0.041 0.000 1.143 89 R CA 2.242 58.373 56.100 0.052 0.000 0.957 89 R CB -0.380 29.827 30.300 -0.156 0.000 0.867 89 R HN 0.166 nan 8.270 nan 0.000 0.441 90 T N 1.228 115.758 114.554 -0.040 0.000 2.720 90 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 90 T C 1.757 176.393 174.700 -0.107 0.000 1.037 90 T CA 1.464 63.530 62.100 -0.057 0.000 1.144 90 T CB -0.114 68.718 68.868 -0.058 0.000 0.864 90 T HN 0.187 nan 8.240 nan 0.000 0.444 91 L N 0.388 121.500 121.223 -0.185 0.000 2.005 91 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 91 L C 2.568 179.008 176.870 -0.716 0.000 1.072 91 L CA 1.097 55.629 54.840 -0.514 0.000 0.744 91 L CB -0.625 41.172 42.059 -0.436 0.000 0.895 91 L HN 0.237 nan 8.230 nan 0.000 0.433 92 I N 0.093 120.492 120.570 -0.286 0.000 2.194 92 I HA -0.351 3.819 4.170 -0.000 0.000 0.246 92 I C 2.320 178.425 176.117 -0.019 0.000 1.093 92 I CA 1.700 62.942 61.300 -0.097 0.000 1.355 92 I CB -0.706 37.329 38.000 0.059 0.000 1.046 92 I HN 0.402 nan 8.210 nan 0.000 0.413 93 D N 1.207 121.653 120.400 0.077 0.000 2.087 93 D HA -0.205 4.435 4.640 -0.000 0.000 0.192 93 D C 2.317 178.673 176.300 0.094 0.000 0.993 93 D CA 1.741 55.825 54.000 0.140 0.000 0.828 93 D CB -0.132 40.755 40.800 0.145 0.000 0.968 93 D HN 0.195 nan 8.370 nan 0.000 0.448 94 M N -0.788 118.818 119.600 0.010 0.000 2.108 94 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 94 M C 2.128 178.593 176.300 0.275 0.000 1.066 94 M CA 1.090 56.446 55.300 0.093 0.000 1.107 94 M CB -0.323 32.307 32.600 0.049 0.000 1.356 94 M HN 0.132 nan 8.290 nan 0.000 0.406 95 Y N -0.227 120.189 120.300 0.193 0.000 2.165 95 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 95 Y C 2.546 178.574 175.900 0.214 0.000 1.155 95 Y CA 0.833 59.105 58.100 0.288 0.000 1.164 95 Y CB -1.593 37.039 38.460 0.287 0.000 0.978 95 Y HN 0.002 nan 8.280 nan 0.000 0.513 96 V N 0.166 120.260 119.914 0.299 0.000 2.261 96 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 96 V C 2.377 178.558 176.094 0.144 0.000 1.047 96 V CA 2.052 64.449 62.300 0.162 0.000 1.015 96 V CB -0.510 31.369 31.823 0.093 0.000 0.642 96 V HN 0.248 nan 8.190 nan 0.000 0.446 97 E N 0.769 121.068 120.200 0.166 0.000 2.058 97 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 97 E C 2.368 179.051 176.600 0.137 0.000 0.997 97 E CA 1.640 58.122 56.400 0.136 0.000 0.801 97 E CB -1.089 28.695 29.700 0.139 0.000 0.746 97 E HN 0.594 nan 8.360 nan 0.000 0.450 98 G N 0.555 109.485 108.800 0.217 0.000 2.446 98 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 98 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 98 G C 1.709 176.660 174.900 0.085 0.000 1.168 98 G CA 1.710 46.977 45.100 0.279 0.000 0.771 98 G HN 0.289 nan 8.290 nan 0.000 0.551 99 T N 1.419 116.029 114.554 0.093 0.000 2.746 99 T HA -0.017 4.332 4.350 -0.000 0.000 0.267 99 T C 2.370 176.978 174.700 -0.154 0.000 1.039 99 T CA 0.753 62.800 62.100 -0.089 0.000 1.142 99 T CB -0.222 68.637 68.868 -0.014 0.000 0.866 99 T HN 0.126 nan 8.240 nan 0.000 0.444 100 L N 0.992 122.177 121.223 -0.063 0.000 2.129 100 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 100 L C 2.313 179.141 176.870 -0.071 0.000 1.087 100 L CA 1.303 56.108 54.840 -0.058 0.000 0.757 100 L CB -0.608 41.442 42.059 -0.015 0.000 0.896 100 L HN 0.219 nan 8.230 nan 0.000 0.434 101 D N -0.334 120.023 120.400 -0.071 0.000 2.178 101 D HA -0.164 4.476 4.640 -0.000 0.000 0.202 101 D C 1.971 178.192 176.300 -0.130 0.000 0.974 101 D CA 0.911 54.879 54.000 -0.054 0.000 0.841 101 D CB 0.019 40.840 40.800 0.035 0.000 0.953 101 D HN 0.186 nan 8.370 nan 0.000 0.478 102 L N 0.228 121.258 121.223 -0.321 0.000 2.095 102 L HA 0.009 4.349 4.340 -0.000 0.000 0.204 102 L C 1.947 178.706 176.870 -0.184 0.000 1.080 102 L CA 1.009 55.642 54.840 -0.345 0.000 0.759 102 L CB -0.571 41.073 42.059 -0.692 0.000 0.914 102 L HN -0.039 nan 8.230 nan 0.000 0.439 103 L N 0.061 121.186 121.223 -0.164 0.000 2.189 103 L HA -0.223 4.117 4.340 -0.000 0.000 0.214 103 L C 2.379 179.223 176.870 -0.043 0.000 1.097 103 L CA 1.874 56.656 54.840 -0.097 0.000 0.764 103 L CB -0.775 41.228 42.059 -0.093 0.000 0.900 103 L HN 0.457 nan 8.230 nan 0.000 0.436 104 E N -0.368 119.809 120.200 -0.039 0.000 2.085 104 E HA -0.221 4.128 4.350 -0.000 0.000 0.194 104 E C 2.141 178.761 176.600 0.033 0.000 0.994 104 E CA 1.596 57.997 56.400 0.001 0.000 0.801 104 E CB -0.389 29.308 29.700 -0.004 0.000 0.743 104 E HN 0.592 nan 8.360 nan 0.000 0.453 105 L N -0.126 121.108 121.223 0.018 0.000 2.127 105 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 105 L C 2.451 179.376 176.870 0.091 0.000 1.089 105 L CA 0.941 55.812 54.840 0.052 0.000 0.757 105 L CB -0.502 41.566 42.059 0.016 0.000 0.899 105 L HN 0.239 nan 8.230 nan 0.000 0.434 106 L N -0.521 120.731 121.223 0.048 0.000 2.044 106 L HA -0.189 4.151 4.340 -0.000 0.000 0.205 106 L C 2.530 179.484 176.870 0.140 0.000 1.075 106 L CA 1.061 55.936 54.840 0.059 0.000 0.747 106 L CB -0.281 41.782 42.059 0.007 0.000 0.903 106 L HN 0.193 nan 8.230 nan 0.000 0.435 107 I N -0.262 120.380 120.570 0.121 0.000 2.264 107 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 107 I C 2.388 178.651 176.117 0.244 0.000 1.111 107 I CA 1.642 63.042 61.300 0.166 0.000 1.382 107 I CB -0.292 37.774 38.000 0.109 0.000 1.060 107 I HN 0.368 nan 8.210 nan 0.000 0.418 108 M N -1.178 118.546 119.600 0.207 0.000 2.447 108 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 108 M C 2.286 178.764 176.300 0.297 0.000 1.095 108 M CA 0.796 56.237 55.300 0.235 0.000 1.125 108 M CB -0.802 31.880 32.600 0.137 0.000 1.389 108 M HN 0.241 nan 8.290 nan 0.000 0.459 109 H N 2.296 121.459 119.070 0.155 0.000 2.267 109 H HA -0.166 4.390 4.556 0.000 0.000 0.291 109 H C -0.870 174.503 175.328 0.075 0.000 1.094 109 H CA 2.779 58.887 56.048 0.100 0.000 1.227 109 H CB -1.280 28.517 29.762 0.059 0.000 1.351 109 H HN 0.125 nan 8.280 nan 0.000 0.483 110 P HA -0.144 nan 4.420 nan 0.000 0.220 110 P C 0.626 177.664 177.300 -0.438 0.000 1.144 110 P CA 1.338 64.275 63.100 -0.272 0.000 0.800 110 P CB -0.535 30.922 31.700 -0.404 0.000 0.772 111 F N -1.253 118.689 119.950 -0.013 0.000 2.660 111 F HA 0.212 4.739 4.527 -0.000 0.000 0.297 111 F C 1.236 177.051 175.800 0.025 0.000 1.132 111 F CA -0.288 57.732 58.000 0.034 0.000 1.372 111 F CB -0.293 38.709 39.000 0.003 0.000 1.003 111 F HN -0.197 nan 8.300 nan 0.000 0.524 112 L N 0.474 121.717 121.223 0.033 0.000 2.399 112 L HA 0.366 4.706 4.340 -0.000 0.000 0.265 112 L C 0.055 176.914 176.870 -0.018 0.000 1.089 112 L CA -1.224 53.609 54.840 -0.011 0.000 0.802 112 L CB 1.087 43.060 42.059 -0.144 0.000 1.180 112 L HN -0.131 nan 8.230 nan 0.000 0.454 113 K N 2.753 123.152 120.400 -0.001 0.000 2.278 113 K HA 0.146 4.466 4.320 -0.000 0.000 0.289 113 K C -1.659 174.928 176.600 -0.020 0.000 1.080 113 K CA -1.762 54.524 56.287 -0.001 0.000 0.934 113 K CB -0.039 32.466 32.500 0.009 0.000 1.093 113 K HN 0.208 nan 8.250 nan 0.000 0.459 114 P HA -0.398 nan 4.420 nan 0.000 0.235 114 P C 0.792 178.088 177.300 -0.007 0.000 1.143 114 P CA 1.878 64.963 63.100 -0.026 0.000 0.925 114 P CB 0.247 31.940 31.700 -0.012 0.000 0.765 115 D N -0.848 119.551 120.400 -0.001 0.000 2.117 115 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 115 D C 1.322 177.631 176.300 0.015 0.000 0.982 115 D CA 1.572 55.577 54.000 0.009 0.000 0.828 115 D CB -0.858 39.947 40.800 0.008 0.000 0.967 115 D HN 0.070 nan 8.370 nan 0.000 0.464 116 D N -0.103 120.301 120.400 0.008 0.000 2.277 116 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 116 D C 2.085 178.399 176.300 0.023 0.000 0.962 116 D CA 0.375 54.385 54.000 0.016 0.000 0.865 116 D CB -0.234 40.573 40.800 0.011 0.000 0.939 116 D HN 0.463 nan 8.370 nan 0.000 0.510 117 Q N 0.121 119.913 119.800 -0.012 0.000 2.135 117 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 117 Q C 1.975 178.094 176.000 0.199 0.000 0.981 117 Q CA 1.221 57.022 55.803 -0.004 0.000 0.856 117 Q CB -0.057 28.617 28.738 -0.108 0.000 0.902 117 Q HN 0.214 nan 8.270 nan 0.000 0.425 118 Q N 0.906 120.773 119.800 0.111 0.000 2.049 118 Q HA -0.136 4.203 4.340 -0.000 0.000 0.198 118 Q C 1.977 178.029 176.000 0.087 0.000 0.971 118 Q CA 1.205 57.070 55.803 0.103 0.000 0.833 118 Q CB -0.032 28.747 28.738 0.067 0.000 0.896 118 Q HN -0.006 nan 8.270 nan 0.000 0.434 119 K N 0.505 120.946 120.400 0.069 0.000 2.074 119 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 119 K C 1.658 178.298 176.600 0.067 0.000 1.048 119 K CA 1.635 57.955 56.287 0.056 0.000 0.926 119 K CB -0.116 32.411 32.500 0.044 0.000 0.713 119 K HN 0.243 nan 8.250 nan 0.000 0.444 120 E N 0.444 120.703 120.200 0.098 0.000 2.160 120 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 120 E C 2.141 178.799 176.600 0.096 0.000 0.991 120 E CA 0.820 57.293 56.400 0.122 0.000 0.810 120 E CB -0.215 29.599 29.700 0.189 0.000 0.742 120 E HN 0.123 nan 8.360 nan 0.000 0.466 121 V N 0.758 120.724 119.914 0.087 0.000 2.307 121 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 121 V C 2.583 178.682 176.094 0.009 0.000 1.045 121 V CA 1.255 63.559 62.300 0.006 0.000 1.024 121 V CB -0.563 31.264 31.823 0.006 0.000 0.651 121 V HN 0.064 nan 8.190 nan 0.000 0.449 122 V N 0.706 120.637 119.914 0.028 0.000 2.324 122 V HA -0.353 3.767 4.120 -0.000 0.000 0.250 122 V C 2.336 178.441 176.094 0.018 0.000 1.060 122 V CA 2.687 65.001 62.300 0.023 0.000 1.042 122 V CB -1.005 30.835 31.823 0.028 0.000 0.650 122 V HN 0.695 nan 8.190 nan 0.000 0.450 123 N N -0.212 118.503 118.700 0.025 0.000 2.120 123 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 123 N C 1.813 177.326 175.510 0.005 0.000 1.024 123 N CA 1.874 54.936 53.050 0.020 0.000 0.852 123 N CB -0.215 38.289 38.487 0.029 0.000 1.003 123 N HN 0.476 nan 8.380 nan 0.000 0.424 124 M N -0.227 119.370 119.600 -0.006 0.000 2.080 124 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 124 M C 2.312 178.577 176.300 -0.059 0.000 1.068 124 M CA 1.728 57.006 55.300 -0.038 0.000 1.109 124 M CB -0.645 31.921 32.600 -0.058 0.000 1.342 124 M HN 0.246 nan 8.290 nan 0.000 0.405 125 A N 0.645 123.444 122.820 -0.034 0.000 1.892 125 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 125 A C 2.098 179.666 177.584 -0.026 0.000 1.188 125 A CA 1.960 53.983 52.037 -0.023 0.000 0.631 125 A CB -0.854 18.154 19.000 0.012 0.000 0.822 125 A HN 0.654 nan 8.150 nan 0.000 0.447 126 Q N -0.508 119.285 119.800 -0.011 0.000 2.046 126 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 126 Q C 2.050 178.032 176.000 -0.029 0.000 0.975 126 Q CA 1.328 57.127 55.803 -0.007 0.000 0.836 126 Q CB -0.246 28.494 28.738 0.003 0.000 0.896 126 Q HN 0.536 nan 8.270 nan 0.000 0.428 127 K N 0.811 121.197 120.400 -0.024 0.000 2.057 127 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 127 K C 2.145 178.723 176.600 -0.037 0.000 1.049 127 K CA 1.183 57.471 56.287 0.001 0.000 0.931 127 K CB -0.323 32.234 32.500 0.095 0.000 0.714 127 K HN 0.174 nan 8.250 nan 0.000 0.440 128 A N 1.970 124.679 122.820 -0.185 0.000 1.865 128 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 128 A C 2.163 179.390 177.584 -0.595 0.000 1.191 128 A CA 1.319 53.003 52.037 -0.587 0.000 0.623 128 A CB -0.420 18.057 19.000 -0.871 0.000 0.826 128 A HN 0.096 nan 8.150 nan 0.000 0.444 129 I N -0.352 120.069 120.570 -0.248 0.000 2.252 129 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 129 I C 2.332 178.510 176.117 0.101 0.000 1.102 129 I CA 1.320 62.662 61.300 0.071 0.000 1.385 129 I CB -0.960 37.135 38.000 0.157 0.000 1.064 129 I HN 0.318 nan 8.210 nan 0.000 0.414 130 I N -0.470 120.094 120.570 -0.010 0.000 2.556 130 I HA -0.143 4.026 4.170 -0.000 0.000 0.251 130 I C 2.706 178.751 176.117 -0.121 0.000 1.105 130 I CA 0.577 61.862 61.300 -0.025 0.000 1.436 130 I CB -0.135 37.846 38.000 -0.033 0.000 1.139 130 I HN 0.059 nan 8.210 nan 0.000 0.438 131 R N -0.341 120.019 120.500 -0.233 0.000 2.075 131 R HA -0.049 4.291 4.340 -0.000 0.000 0.220 131 R C 2.084 177.962 176.300 -0.703 0.000 1.118 131 R CA 1.312 57.113 56.100 -0.498 0.000 0.986 131 R CB 0.012 29.912 30.300 -0.668 0.000 0.884 131 R HN 0.168 nan 8.270 nan 0.000 0.439 132 Y N -1.253 118.924 120.300 -0.204 0.000 2.259 132 Y HA 0.070 4.620 4.550 -0.000 0.000 0.285 132 Y C 1.916 177.751 175.900 -0.107 0.000 1.130 132 Y CA 0.332 58.309 58.100 -0.205 0.000 1.144 132 Y CB -0.728 37.679 38.460 -0.089 0.000 1.093 132 Y HN -0.132 nan 8.280 nan 0.000 0.507 133 F N 0.603 120.491 119.950 -0.103 0.000 2.106 133 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 133 F C -0.621 174.965 175.800 -0.357 0.000 1.082 133 F CA 1.255 59.012 58.000 -0.405 0.000 1.244 133 F CB -2.495 35.811 39.000 -1.156 0.000 0.997 133 F HN 0.125 nan 8.300 nan 0.000 0.486 134 P HA -0.101 nan 4.420 nan 0.000 0.217 134 P C 2.180 179.433 177.300 -0.078 0.000 1.150 134 P CA 1.249 64.409 63.100 0.099 0.000 0.832 134 P CB -0.049 31.716 31.700 0.107 0.000 0.787 135 V N -1.133 118.617 119.914 -0.273 0.000 2.295 135 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 135 V C 2.232 178.082 176.094 -0.407 0.000 1.049 135 V CA 1.870 63.908 62.300 -0.437 0.000 1.024 135 V CB -1.473 29.901 31.823 -0.748 0.000 0.648 135 V HN -0.053 nan 8.190 nan 0.000 0.447 136 F N 0.636 120.469 119.950 -0.194 0.000 2.102 136 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 136 F C 2.465 178.089 175.800 -0.293 0.000 1.105 136 F CA 1.619 59.440 58.000 -0.298 0.000 1.239 136 F CB -0.969 37.846 39.000 -0.309 0.000 0.991 136 F HN 0.168 nan 8.300 nan 0.000 0.474 137 E N 0.886 121.078 120.200 -0.014 0.000 2.049 137 E HA -0.286 4.064 4.350 -0.000 0.000 0.198 137 E C 2.249 178.712 176.600 -0.228 0.000 1.007 137 E CA 2.012 58.392 56.400 -0.032 0.000 0.809 137 E CB -0.217 29.616 29.700 0.223 0.000 0.749 137 E HN 0.294 nan 8.360 nan 0.000 0.450 138 K N 0.090 120.386 120.400 -0.173 0.000 2.020 138 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 138 K C 2.170 178.600 176.600 -0.284 0.000 1.050 138 K CA 1.993 58.146 56.287 -0.224 0.000 0.929 138 K CB -0.363 32.049 32.500 -0.146 0.000 0.714 138 K HN 0.205 nan 8.250 nan 0.000 0.443 139 I N 1.005 121.430 120.570 -0.240 0.000 2.118 139 I HA -0.348 3.822 4.170 -0.000 0.000 0.241 139 I C 2.285 178.093 176.117 -0.515 0.000 1.070 139 I CA 1.392 62.548 61.300 -0.240 0.000 1.327 139 I CB -0.221 37.701 38.000 -0.131 0.000 1.034 139 I HN 0.256 nan 8.210 nan 0.000 0.405 140 L N -0.082 120.828 121.223 -0.521 0.000 2.046 140 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 140 L C 2.749 179.198 176.870 -0.701 0.000 1.077 140 L CA 1.364 55.821 54.840 -0.640 0.000 0.747 140 L CB -0.570 41.289 42.059 -0.334 0.000 0.896 140 L HN 0.231 nan 8.230 nan 0.000 0.432 141 R N 0.265 120.239 120.500 -0.877 0.000 2.120 141 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 141 R C 1.930 177.916 176.300 -0.524 0.000 1.123 141 R CA 1.364 56.767 56.100 -1.161 0.000 0.975 141 R CB -0.280 29.274 30.300 -1.244 0.000 0.866 141 R HN 0.356 nan 8.270 nan 0.000 0.446 142 G N -1.089 107.465 108.800 -0.410 0.000 2.985 142 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.209 142 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.209 142 G C 0.449 175.300 174.900 -0.082 0.000 1.165 142 G CA 0.455 45.432 45.100 -0.205 0.000 0.776 142 G HN 0.659 nan 8.290 nan 0.000 0.541 143 H N -4.172 114.875 119.070 -0.038 0.000 3.680 143 H HA 0.275 4.831 4.556 -0.000 0.000 0.260 143 H C 1.706 177.060 175.328 0.042 0.000 1.183 143 H CA -0.241 55.817 56.048 0.016 0.000 1.159 143 H CB -0.314 29.471 29.762 0.039 0.000 1.567 143 H HN 0.202 nan 8.280 nan 0.000 0.648 144 G N 0.963 109.890 108.800 0.211 0.000 2.196 144 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.268 144 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.268 144 G C 0.212 175.314 174.900 0.337 0.000 0.975 144 G CA 0.745 45.991 45.100 0.244 0.000 0.648 144 G HN 0.735 nan 8.290 nan 0.000 0.538 145 Q N 0.059 120.248 119.800 0.649 0.000 2.318 145 Q HA 0.630 4.970 4.340 -0.000 0.000 0.222 145 Q C 1.099 177.261 176.000 0.270 0.000 1.003 145 Q CA 0.112 56.102 55.803 0.313 0.000 0.936 145 Q CB 0.711 29.490 28.738 0.069 0.000 1.204 145 Q HN 0.220 nan 8.270 nan 0.000 0.524 146 S N -0.414 115.287 115.700 0.001 0.000 2.631 146 S HA 0.198 4.667 4.470 -0.000 0.000 0.217 146 S C -0.594 173.552 174.600 -0.756 0.000 0.958 146 S CA 0.006 58.005 58.200 -0.335 0.000 0.920 146 S CB -0.111 62.775 63.200 -0.524 0.000 0.776 146 S HN 0.339 nan 8.310 nan 0.000 0.517 147 F N -0.257 119.882 119.950 0.315 0.000 2.588 147 F HA 0.487 5.014 4.527 -0.000 0.000 0.314 147 F C 0.868 176.873 175.800 0.341 0.000 1.069 147 F CA -1.315 56.872 58.000 0.311 0.000 0.931 147 F CB 0.991 40.076 39.000 0.141 0.000 1.260 147 F HN -0.191 nan 8.300 nan 0.000 0.465 148 L N 0.734 122.269 121.223 0.520 0.000 2.056 148 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 148 L C -0.088 177.045 176.870 0.438 0.000 1.078 148 L CA 1.098 56.172 54.840 0.389 0.000 0.749 148 L CB -0.103 42.117 42.059 0.269 0.000 0.901 148 L HN 0.271 nan 8.230 nan 0.000 0.433 149 V N -1.024 119.099 119.914 0.348 0.000 2.638 149 V HA 0.476 4.596 4.120 -0.000 0.000 0.306 149 V C 0.578 176.743 176.094 0.118 0.000 1.052 149 V CA -0.339 62.097 62.300 0.227 0.000 0.885 149 V CB 1.335 33.285 31.823 0.213 0.000 0.999 149 V HN 0.406 nan 8.190 nan 0.000 0.424 150 G N 4.393 113.222 108.800 0.048 0.000 2.321 150 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.287 150 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.287 150 G C 0.643 175.536 174.900 -0.012 0.000 1.018 150 G CA 0.916 46.018 45.100 0.004 0.000 0.855 150 G HN 1.252 nan 8.290 nan 0.000 0.507 151 N N -1.473 117.250 118.700 0.039 0.000 2.681 151 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 151 N C 0.344 175.809 175.510 -0.075 0.000 1.133 151 N CA 2.375 55.513 53.050 0.147 0.000 0.732 151 N CB -0.718 37.824 38.487 0.091 0.000 1.107 151 N HN 1.357 nan 8.380 nan 0.000 0.559 152 Q N -0.694 118.875 119.800 -0.386 0.000 2.416 152 Q HA 0.445 4.785 4.340 -0.000 0.000 0.281 152 Q C -0.938 174.395 176.000 -1.111 0.000 1.067 152 Q CA -0.970 54.262 55.803 -0.953 0.000 0.809 152 Q CB 1.111 29.600 28.738 -0.416 0.000 1.418 152 Q HN 0.122 nan 8.270 nan 0.000 0.411 153 L N 2.816 123.254 121.223 -1.309 0.000 2.525 153 L HA 0.245 4.585 4.340 -0.000 0.000 0.278 153 L C -0.532 176.226 176.870 -0.187 0.000 1.218 153 L CA 1.254 55.823 54.840 -0.451 0.000 0.878 153 L CB 0.797 42.743 42.059 -0.188 0.000 1.127 153 L HN 0.843 nan 8.230 nan 0.000 0.492 154 S N 3.522 119.201 115.700 -0.036 0.000 2.697 154 S HA 0.402 4.872 4.470 -0.000 0.000 0.289 154 S C 0.448 175.021 174.600 -0.046 0.000 1.149 154 S CA -0.542 57.634 58.200 -0.039 0.000 0.850 154 S CB 0.804 64.008 63.200 0.007 0.000 1.151 154 S HN 0.619 nan 8.310 nan 0.000 0.491 155 L N 1.493 122.635 121.223 -0.134 0.000 2.083 155 L HA 0.158 4.498 4.340 -0.000 0.000 0.209 155 L C 2.674 179.489 176.870 -0.091 0.000 1.083 155 L CA 2.561 57.304 54.840 -0.162 0.000 0.752 155 L CB -1.360 40.492 42.059 -0.345 0.000 0.899 155 L HN 0.954 nan 8.230 nan 0.000 0.433 156 A N -0.743 122.057 122.820 -0.033 0.000 1.940 156 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 156 A C 1.994 179.584 177.584 0.009 0.000 1.176 156 A CA 2.011 54.076 52.037 0.047 0.000 0.631 156 A CB -0.797 18.338 19.000 0.226 0.000 0.814 156 A HN 0.578 nan 8.150 nan 0.000 0.446 157 D N -0.134 120.313 120.400 0.079 0.000 2.117 157 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 157 D C 2.110 178.399 176.300 -0.018 0.000 0.982 157 D CA 1.657 55.732 54.000 0.125 0.000 0.828 157 D CB -0.439 40.496 40.800 0.224 0.000 0.967 157 D HN 0.289 nan 8.370 nan 0.000 0.464 158 V N 1.872 121.760 119.914 -0.044 0.000 2.427 158 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 158 V C 2.504 178.434 176.094 -0.274 0.000 1.051 158 V CA 0.938 63.173 62.300 -0.108 0.000 1.048 158 V CB -0.271 31.533 31.823 -0.033 0.000 0.666 158 V HN 0.151 nan 8.190 nan 0.000 0.456 159 I N -0.318 120.125 120.570 -0.211 0.000 2.252 159 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 159 I C 2.395 178.344 176.117 -0.280 0.000 1.102 159 I CA 1.398 62.546 61.300 -0.254 0.000 1.385 159 I CB -1.139 36.771 38.000 -0.151 0.000 1.064 159 I HN 0.326 nan 8.210 nan 0.000 0.414 160 L N 0.916 122.001 121.223 -0.231 0.000 2.012 160 L HA -0.208 4.131 4.340 -0.000 0.000 0.210 160 L C 2.404 179.145 176.870 -0.216 0.000 1.073 160 L CA 1.675 56.370 54.840 -0.243 0.000 0.748 160 L CB -0.999 40.855 42.059 -0.341 0.000 0.891 160 L HN 0.141 nan 8.230 nan 0.000 0.431 161 L N -0.213 120.867 121.223 -0.238 0.000 1.989 161 L HA -0.280 4.059 4.340 -0.000 0.000 0.211 161 L C 2.659 179.248 176.870 -0.468 0.000 1.071 161 L CA 2.455 57.123 54.840 -0.286 0.000 0.749 161 L CB -1.090 40.797 42.059 -0.287 0.000 0.890 161 L HN 0.657 nan 8.230 nan 0.000 0.431 162 Q N -1.342 117.945 119.800 -0.855 0.000 2.062 162 Q HA -0.272 4.068 4.340 -0.000 0.000 0.209 162 Q C 1.878 177.612 176.000 -0.444 0.000 0.996 162 Q CA 3.094 58.240 55.803 -1.096 0.000 0.859 162 Q CB -0.357 27.610 28.738 -1.286 0.000 0.920 162 Q HN 0.605 nan 8.270 nan 0.000 0.415 163 T N 1.139 115.503 114.554 -0.316 0.000 2.737 163 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 163 T C 1.871 176.541 174.700 -0.050 0.000 1.038 163 T CA 1.405 63.415 62.100 -0.150 0.000 1.144 163 T CB -0.239 68.552 68.868 -0.128 0.000 0.866 163 T HN 0.289 nan 8.240 nan 0.000 0.434 164 I N 0.929 121.479 120.570 -0.033 0.000 2.208 164 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 164 I C 2.213 178.350 176.117 0.033 0.000 1.097 164 I CA 1.269 62.602 61.300 0.054 0.000 1.363 164 I CB -0.378 37.597 38.000 -0.043 0.000 1.051 164 I HN 0.218 nan 8.210 nan 0.000 0.413 165 L N 0.202 121.417 121.223 -0.012 0.000 2.056 165 L HA -0.177 4.162 4.340 -0.000 0.000 0.207 165 L C 2.857 179.755 176.870 0.047 0.000 1.078 165 L CA 1.247 56.109 54.840 0.036 0.000 0.749 165 L CB -0.882 41.229 42.059 0.086 0.000 0.901 165 L HN 0.224 nan 8.230 nan 0.000 0.433 166 A N 0.258 123.095 122.820 0.027 0.000 1.940 166 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 166 A C 2.297 179.889 177.584 0.012 0.000 1.176 166 A CA 1.517 53.569 52.037 0.025 0.000 0.631 166 A CB -0.664 18.335 19.000 -0.001 0.000 0.814 166 A HN 0.353 nan 8.150 nan 0.000 0.446 167 L N -0.744 120.493 121.223 0.023 0.000 2.056 167 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 167 L C 2.535 179.430 176.870 0.042 0.000 1.078 167 L CA 1.380 56.236 54.840 0.027 0.000 0.749 167 L CB -0.449 41.657 42.059 0.079 0.000 0.901 167 L HN 0.460 nan 8.230 nan 0.000 0.433 168 E N -0.068 120.170 120.200 0.063 0.000 2.265 168 E HA -0.236 4.113 4.350 -0.000 0.000 0.196 168 E C 1.873 178.495 176.600 0.038 0.000 0.996 168 E CA 0.938 57.373 56.400 0.060 0.000 0.832 168 E CB -0.033 29.702 29.700 0.058 0.000 0.756 168 E HN 0.584 nan 8.360 nan 0.000 0.491 169 E N 0.763 120.980 120.200 0.028 0.000 2.150 169 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 169 E C 1.785 178.387 176.600 0.003 0.000 0.985 169 E CA 0.852 57.262 56.400 0.018 0.000 0.814 169 E CB 0.086 29.796 29.700 0.015 0.000 0.752 169 E HN 0.178 nan 8.360 nan 0.000 0.466 170 K N -0.007 120.386 120.400 -0.012 0.000 2.242 170 K HA 0.159 4.479 4.320 -0.000 0.000 0.200 170 K C 0.543 177.140 176.600 -0.006 0.000 1.050 170 K CA 0.536 56.804 56.287 -0.031 0.000 0.981 170 K CB 0.795 33.238 32.500 -0.096 0.000 0.795 170 K HN 0.047 nan 8.250 nan 0.000 0.477 171 I N 1.950 122.529 120.570 0.015 0.000 2.714 171 I HA 0.139 4.309 4.170 -0.000 0.000 0.276 171 I C -2.269 173.884 176.117 0.060 0.000 1.196 171 I CA -1.889 59.433 61.300 0.037 0.000 1.068 171 I CB 1.875 39.901 38.000 0.043 0.000 1.291 171 I HN -0.199 nan 8.210 nan 0.000 0.530 172 P HA -0.172 nan 4.420 nan 0.000 0.217 172 P C 0.681 178.018 177.300 0.062 0.000 1.148 172 P CA 1.508 64.637 63.100 0.049 0.000 0.828 172 P CB -0.025 31.696 31.700 0.035 0.000 0.783 173 N N -1.289 117.454 118.700 0.072 0.000 2.203 173 N HA 0.044 4.784 4.740 -0.000 0.000 0.207 173 N C 1.389 176.980 175.510 0.135 0.000 1.130 173 N CA -0.306 52.795 53.050 0.085 0.000 0.861 173 N CB -0.868 37.659 38.487 0.066 0.000 1.005 173 N HN 0.102 nan 8.380 nan 0.000 0.507 174 I N 1.111 121.782 120.570 0.168 0.000 2.300 174 I HA -0.222 3.948 4.170 -0.000 0.000 0.252 174 I C 1.872 178.230 176.117 0.402 0.000 1.119 174 I CA 1.233 62.696 61.300 0.273 0.000 1.384 174 I CB 0.118 38.285 38.000 0.279 0.000 1.062 174 I HN 0.123 nan 8.210 nan 0.000 0.426 175 L N -0.275 121.113 121.223 0.276 0.000 2.313 175 L HA -0.142 4.198 4.340 -0.000 0.000 0.214 175 L C 2.578 179.628 176.870 0.299 0.000 1.119 175 L CA 1.067 56.066 54.840 0.264 0.000 0.809 175 L CB -0.697 41.404 42.059 0.070 0.000 0.933 175 L HN 0.477 nan 8.230 nan 0.000 0.449 176 S N 1.304 117.110 115.700 0.176 0.000 2.451 176 S HA -0.396 4.074 4.470 -0.000 0.000 0.272 176 S C 1.836 176.425 174.600 -0.018 0.000 1.136 176 S CA 1.705 59.947 58.200 0.070 0.000 1.209 176 S CB -0.914 62.317 63.200 0.052 0.000 1.130 176 S HN 0.436 nan 8.310 nan 0.000 0.440 177 A N 0.032 122.770 122.820 -0.136 0.000 2.261 177 A HA 0.494 4.814 4.320 -0.000 0.000 0.208 177 A C 0.313 177.423 177.584 -0.791 0.000 1.223 177 A CA -0.075 51.654 52.037 -0.513 0.000 0.833 177 A CB -0.681 17.912 19.000 -0.679 0.000 0.830 177 A HN 0.569 nan 8.150 nan 0.000 0.483 178 F N -0.683 119.288 119.950 0.035 0.000 2.564 178 F HA 0.287 4.813 4.527 -0.000 0.000 0.329 178 F C -1.691 174.113 175.800 0.007 0.000 1.458 178 F CA -2.121 55.899 58.000 0.033 0.000 1.117 178 F CB 0.956 39.947 39.000 -0.015 0.000 1.383 178 F HN 0.012 nan 8.300 nan 0.000 0.571 179 P HA -0.276 nan 4.420 nan 0.000 0.218 179 P C 1.637 178.867 177.300 -0.117 0.000 1.154 179 P CA 1.889 64.960 63.100 -0.048 0.000 0.872 179 P CB 0.128 31.749 31.700 -0.131 0.000 0.790 180 F N -0.577 119.391 119.950 0.030 0.000 2.075 180 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 180 F C 2.750 178.551 175.800 0.001 0.000 1.113 180 F CA 1.199 59.201 58.000 0.004 0.000 1.218 180 F CB -1.425 37.558 39.000 -0.027 0.000 0.984 180 F HN -0.251 nan 8.300 nan 0.000 0.472 181 L N -0.252 121.084 121.223 0.189 0.000 2.081 181 L HA -0.304 4.036 4.340 -0.000 0.000 0.212 181 L C 2.447 179.350 176.870 0.056 0.000 1.080 181 L CA 1.484 56.336 54.840 0.021 0.000 0.754 181 L CB -0.774 41.168 42.059 -0.194 0.000 0.893 181 L HN 0.312 nan 8.230 nan 0.000 0.433 182 Q N -0.526 119.303 119.800 0.047 0.000 2.050 182 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 182 Q C 2.068 178.077 176.000 0.016 0.000 0.980 182 Q CA 1.538 57.352 55.803 0.018 0.000 0.840 182 Q CB -0.225 28.515 28.738 0.005 0.000 0.898 182 Q HN 0.520 nan 8.270 nan 0.000 0.424 183 E N 0.349 120.550 120.200 0.002 0.000 2.031 183 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 183 E C 1.870 178.494 176.600 0.040 0.000 0.994 183 E CA 1.067 57.462 56.400 -0.009 0.000 0.800 183 E CB -0.188 29.473 29.700 -0.065 0.000 0.752 183 E HN 0.334 nan 8.360 nan 0.000 0.447 184 Y N 1.517 121.780 120.300 -0.061 0.000 2.062 184 Y HA -0.340 4.210 4.550 -0.000 0.000 0.276 184 Y C 2.428 178.274 175.900 -0.091 0.000 1.189 184 Y CA 2.491 60.540 58.100 -0.085 0.000 1.130 184 Y CB -0.798 37.620 38.460 -0.070 0.000 0.959 184 Y HN 0.029 nan 8.280 nan 0.000 0.499 185 T N -0.169 114.404 114.554 0.031 0.000 2.720 185 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 185 T C 2.031 176.675 174.700 -0.093 0.000 1.037 185 T CA 1.795 63.849 62.100 -0.076 0.000 1.144 185 T CB -0.792 68.074 68.868 -0.004 0.000 0.864 185 T HN 0.248 nan 8.240 nan 0.000 0.444 186 V N 1.769 121.650 119.914 -0.056 0.000 2.237 186 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 186 V C 2.466 178.518 176.094 -0.070 0.000 1.046 186 V CA 1.670 63.942 62.300 -0.048 0.000 1.007 186 V CB -0.520 31.282 31.823 -0.035 0.000 0.638 186 V HN 0.521 nan 8.190 nan 0.000 0.445 187 K N 0.041 120.382 120.400 -0.099 0.000 2.044 187 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 187 K C 2.154 178.674 176.600 -0.133 0.000 1.049 187 K CA 1.655 57.873 56.287 -0.115 0.000 0.927 187 K CB -0.576 31.835 32.500 -0.148 0.000 0.713 187 K HN 0.342 nan 8.250 nan 0.000 0.443 188 L N 1.421 122.505 121.223 -0.232 0.000 2.013 188 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 188 L C 2.392 179.229 176.870 -0.055 0.000 1.073 188 L CA 1.477 56.201 54.840 -0.194 0.000 0.753 188 L CB -0.681 41.175 42.059 -0.337 0.000 0.890 188 L HN 0.204 nan 8.230 nan 0.000 0.432 189 S N -0.331 115.344 115.700 -0.040 0.000 2.500 189 S HA -0.091 4.379 4.470 -0.000 0.000 0.239 189 S C 1.440 176.056 174.600 0.027 0.000 0.989 189 S CA 0.798 59.018 58.200 0.034 0.000 0.951 189 S CB -0.427 62.804 63.200 0.052 0.000 0.759 189 S HN 0.501 nan 8.310 nan 0.000 0.523 190 N N 1.209 119.909 118.700 -0.001 0.000 2.446 190 N HA 0.136 4.876 4.740 -0.000 0.000 0.179 190 N C 0.272 175.792 175.510 0.016 0.000 1.054 190 N CA 0.276 53.328 53.050 0.004 0.000 0.905 190 N CB 0.013 38.498 38.487 -0.004 0.000 0.973 190 N HN 0.432 nan 8.380 nan 0.000 0.448 191 I N 3.513 124.097 120.570 0.024 0.000 2.742 191 I HA -0.049 4.121 4.170 -0.000 0.000 0.287 191 I C -1.146 174.993 176.117 0.036 0.000 1.186 191 I CA -1.084 60.240 61.300 0.040 0.000 1.417 191 I CB 0.277 38.313 38.000 0.060 0.000 1.377 191 I HN -0.154 nan 8.210 nan 0.000 0.556 192 P HA -0.272 nan 4.420 nan 0.000 0.217 192 P C 1.593 178.905 177.300 0.020 0.000 1.162 192 P CA 2.229 65.341 63.100 0.020 0.000 0.901 192 P CB -0.293 31.416 31.700 0.016 0.000 0.793 193 T N -1.610 112.954 114.554 0.018 0.000 2.635 193 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 193 T C 1.890 176.606 174.700 0.027 0.000 1.040 193 T CA 1.633 63.739 62.100 0.010 0.000 1.156 193 T CB -1.519 67.346 68.868 -0.005 0.000 0.863 193 T HN 0.056 nan 8.240 nan 0.000 0.430 194 I N 1.656 122.248 120.570 0.037 0.000 2.142 194 I HA -0.176 3.994 4.170 -0.000 0.000 0.240 194 I C 2.933 179.100 176.117 0.083 0.000 1.078 194 I CA 1.764 63.107 61.300 0.072 0.000 1.343 194 I CB -0.500 37.568 38.000 0.113 0.000 1.046 194 I HN 0.287 nan 8.210 nan 0.000 0.405 195 K N 1.424 121.857 120.400 0.054 0.000 2.074 195 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 195 K C 2.290 178.900 176.600 0.018 0.000 1.048 195 K CA 1.666 57.974 56.287 0.035 0.000 0.926 195 K CB -0.035 32.477 32.500 0.021 0.000 0.713 195 K HN 0.284 nan 8.250 nan 0.000 0.444 196 R N -0.566 119.947 120.500 0.021 0.000 2.066 196 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 196 R C 2.340 178.634 176.300 -0.011 0.000 1.131 196 R CA 1.495 57.595 56.100 0.001 0.000 0.955 196 R CB -0.574 29.725 30.300 -0.001 0.000 0.851 196 R HN 0.212 nan 8.270 nan 0.000 0.432 197 F N 1.849 121.707 119.950 -0.153 0.000 2.154 197 F HA -0.158 4.369 4.527 -0.000 0.000 0.301 197 F C 1.793 177.452 175.800 -0.235 0.000 1.087 197 F CA 1.416 59.272 58.000 -0.240 0.000 1.274 197 F CB -0.087 38.681 39.000 -0.387 0.000 1.009 197 F HN -0.089 nan 8.300 nan 0.000 0.485 198 L N -0.577 120.582 121.223 -0.106 0.000 2.240 198 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 198 L C 1.284 178.066 176.870 -0.147 0.000 1.106 198 L CA 0.407 55.163 54.840 -0.141 0.000 0.793 198 L CB -0.628 41.432 42.059 0.002 0.000 0.927 198 L HN 0.042 nan 8.230 nan 0.000 0.446 199 E N 0.105 120.239 120.200 -0.111 0.000 2.484 199 E HA 0.090 4.439 4.350 -0.000 0.000 0.254 199 E C -2.138 174.382 176.600 -0.133 0.000 1.337 199 E CA -1.574 54.769 56.400 -0.094 0.000 1.001 199 E CB -0.006 29.658 29.700 -0.061 0.000 1.025 199 E HN -0.043 nan 8.360 nan 0.000 0.547 200 P HA 0.132 nan 4.420 nan 0.000 0.279 200 P C -0.291 176.947 177.300 -0.104 0.000 1.252 200 P CA 0.123 63.160 63.100 -0.105 0.000 0.811 200 P CB 0.774 32.429 31.700 -0.074 0.000 1.035 201 G N 0.404 109.140 108.800 -0.106 0.000 2.221 201 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.265 201 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.265 201 G C 0.214 175.042 174.900 -0.121 0.000 1.041 201 G CA 0.357 45.400 45.100 -0.095 0.000 0.807 201 G HN 0.763 nan 8.290 nan 0.000 0.502 202 S N -1.424 114.168 115.700 -0.180 0.000 2.713 202 S HA 0.678 5.148 4.470 -0.000 0.000 0.283 202 S C 0.994 175.476 174.600 -0.196 0.000 1.161 202 S CA -0.429 57.636 58.200 -0.224 0.000 0.999 202 S CB 1.761 64.716 63.200 -0.408 0.000 1.039 202 S HN 0.233 nan 8.310 nan 0.000 0.548 203 K N -0.037 120.302 120.400 -0.101 0.000 2.487 203 K HA 0.073 4.393 4.320 -0.000 0.000 0.192 203 K C 0.375 177.017 176.600 0.070 0.000 1.027 203 K CA 0.037 56.356 56.287 0.053 0.000 1.054 203 K CB -0.121 32.437 32.500 0.096 0.000 0.824 203 K HN 0.557 nan 8.250 nan 0.000 0.510 204 K N 2.665 122.864 120.400 -0.334 0.000 2.430 204 K HA -0.055 4.265 4.320 -0.000 0.000 0.280 204 K C -0.274 176.193 176.600 -0.222 0.000 1.063 204 K CA 0.279 56.218 56.287 -0.580 0.000 1.071 204 K CB 0.437 31.969 32.500 -1.613 0.000 0.899 204 K HN -0.218 nan 8.250 nan 0.000 0.473 205 K N 4.965 125.339 120.400 -0.042 0.000 2.126 205 K HA 0.344 4.664 4.320 -0.000 0.000 0.257 205 K C -2.290 174.281 176.600 -0.048 0.000 1.007 205 K CA -1.819 54.449 56.287 -0.032 0.000 0.928 205 K CB 0.782 33.288 32.500 0.009 0.000 1.013 205 K HN 0.533 nan 8.250 nan 0.000 0.473 206 P HA 0.396 nan 4.420 nan 0.000 0.286 206 P C -2.697 174.558 177.300 -0.074 0.000 1.292 206 P CA -2.262 60.801 63.100 -0.063 0.000 0.842 206 P CB -0.148 31.511 31.700 -0.069 0.000 1.207 207 P HA 0.238 nan 4.420 nan 0.000 0.271 207 P C -2.263 174.988 177.300 -0.082 0.000 1.220 207 P CA -1.098 61.974 63.100 -0.047 0.000 0.768 207 P CB -1.300 30.392 31.700 -0.015 0.000 0.848 208 P HA 0.061 nan 4.420 nan 0.000 0.265 208 P C -0.703 176.577 177.300 -0.033 0.000 1.193 208 P CA 0.212 63.221 63.100 -0.153 0.000 0.765 208 P CB 0.234 31.856 31.700 -0.130 0.000 0.823 209 D N -0.375 120.032 120.400 0.012 0.000 2.392 209 D HA 0.150 4.789 4.640 -0.000 0.000 0.246 209 D C 1.045 177.376 176.300 0.053 0.000 1.013 209 D CA -0.812 53.203 54.000 0.025 0.000 0.993 209 D CB 0.567 41.379 40.800 0.020 0.000 1.219 209 D HN 0.225 nan 8.370 nan 0.000 0.538 210 E N 0.002 120.219 120.200 0.028 0.000 2.114 210 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 210 E C 1.757 178.388 176.600 0.052 0.000 1.008 210 E CA 1.327 57.743 56.400 0.028 0.000 0.810 210 E CB -0.105 29.606 29.700 0.020 0.000 0.739 210 E HN 0.585 nan 8.360 nan 0.000 0.456 211 I N 0.305 120.910 120.570 0.059 0.000 2.113 211 I HA -0.280 3.889 4.170 -0.000 0.000 0.238 211 I C 2.477 178.648 176.117 0.089 0.000 1.070 211 I CA 1.406 62.744 61.300 0.064 0.000 1.332 211 I CB -1.151 36.882 38.000 0.055 0.000 1.044 211 I HN 0.208 nan 8.210 nan 0.000 0.402 212 Y N 1.074 121.361 120.300 -0.022 0.000 2.102 212 Y HA -0.320 4.230 4.550 -0.000 0.000 0.280 212 Y C 2.508 178.410 175.900 0.004 0.000 1.178 212 Y CA 2.018 60.106 58.100 -0.020 0.000 1.146 212 Y CB -0.693 37.748 38.460 -0.031 0.000 0.968 212 Y HN -0.015 nan 8.280 nan 0.000 0.504 213 V N 0.533 120.427 119.914 -0.033 0.000 2.255 213 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 213 V C 2.531 178.653 176.094 0.047 0.000 1.051 213 V CA 2.285 64.487 62.300 -0.162 0.000 1.018 213 V CB -0.789 30.953 31.823 -0.135 0.000 0.641 213 V HN 0.263 nan 8.190 nan 0.000 0.445 214 R N 0.589 121.175 120.500 0.144 0.000 2.115 214 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 214 R C 2.398 178.768 176.300 0.116 0.000 1.133 214 R CA 2.629 58.844 56.100 0.193 0.000 0.935 214 R CB -1.532 28.823 30.300 0.092 0.000 0.853 214 R HN 0.547 nan 8.270 nan 0.000 0.433 215 T N -0.028 114.528 114.554 0.002 0.000 2.699 215 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 215 T C 1.836 176.477 174.700 -0.099 0.000 1.036 215 T CA 1.591 63.657 62.100 -0.057 0.000 1.147 215 T CB -0.340 68.472 68.868 -0.094 0.000 0.862 215 T HN 0.027 nan 8.240 nan 0.000 0.446 216 V N 0.054 119.853 119.914 -0.192 0.000 2.358 216 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 216 V C 2.104 178.237 176.094 0.065 0.000 1.047 216 V CA 1.499 63.714 62.300 -0.142 0.000 1.035 216 V CB -0.657 30.950 31.823 -0.361 0.000 0.658 216 V HN 0.490 nan 8.190 nan 0.000 0.452 217 Y N 1.014 121.364 120.300 0.084 0.000 2.274 217 Y HA -0.174 4.376 4.550 0.001 0.000 0.290 217 Y C 2.289 178.203 175.900 0.023 0.000 1.145 217 Y CA 1.683 59.834 58.100 0.085 0.000 1.203 217 Y CB -0.840 37.665 38.460 0.075 0.000 0.984 217 Y HN 0.432 nan 8.280 nan 0.000 0.533 218 N N -0.178 118.599 118.700 0.129 0.000 2.135 218 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 218 N C 1.650 177.085 175.510 -0.124 0.000 1.027 218 N CA 1.254 54.309 53.050 0.008 0.000 0.849 218 N CB -0.222 38.259 38.487 -0.010 0.000 1.002 218 N HN 0.209 nan 8.380 nan 0.000 0.425 219 I N 0.228 120.632 120.570 -0.277 0.000 2.454 219 I HA -0.154 4.016 4.170 -0.000 0.000 0.254 219 I C 0.030 175.643 176.117 -0.840 0.000 1.156 219 I CA 1.089 61.988 61.300 -0.668 0.000 1.433 219 I CB -0.241 37.114 38.000 -1.076 0.000 1.082 219 I HN 0.013 nan 8.210 nan 0.000 0.432 220 F N 0.000 119.891 119.950 -0.099 0.000 2.286 220 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 220 F CA 0.000 57.950 58.000 -0.083 0.000 1.383 220 F CB 0.000 38.935 39.000 -0.108 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574