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_H 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 2.957 123.368 120.400 0.018 0.000 2.307 6 K HA 0.404 4.724 4.320 -0.000 0.000 0.263 6 K C -1.206 175.303 176.600 -0.151 0.000 0.973 6 K CA -0.780 55.463 56.287 -0.072 0.000 0.846 6 K CB 0.547 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 5.010 126.096 121.223 -0.229 0.000 2.272 7 L HA 0.288 4.628 4.340 -0.000 0.000 0.289 7 L C -0.256 176.406 176.870 -0.346 0.000 1.032 7 L CA -0.247 54.466 54.840 -0.212 0.000 0.810 7 L CB 1.055 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 4.363 123.469 119.070 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 31.262 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 -2.781 173.377 175.900 0.430 0.000 1.153 9 Y CA -1.535 56.754 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 0.069 nan 4.420 nan 0.000 0.271 10 P C -0.863 176.605 177.300 0.279 0.000 1.233 10 P CA 0.083 63.269 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 0.891 119.527 118.700 -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 52.981 53.050 -0.650 0.000 0.946 11 N CB -0.772 36.888 38.487 -1.380 0.000 1.227 11 N HN 0.575 nan 8.380 nan 0.000 0.508 12 G N 2.223 111.034 108.800 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 2.223 178.642 176.300 0.199 0.000 1.140 13 R CA 2.314 58.431 56.100 0.028 0.000 0.920 13 R CB -0.901 29.391 30.300 -0.013 0.000 0.828 13 R HN 1.534 nan 8.270 nan 0.000 0.430 14 G N 0.184 109.151 108.800 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 0.844 46.228 45.100 0.474 0.000 0.989 14 G HN 0.442 nan 8.290 nan 0.000 0.547 15 R N -0.757 119.857 120.500 0.190 0.000 2.254 15 R HA 0.215 4.555 4.340 -0.000 0.000 0.195 15 R C 2.536 178.726 176.300 -0.183 0.000 0.957 15 R CA 0.971 57.070 56.100 -0.001 0.000 1.024 15 R CB -0.128 30.180 30.300 0.014 0.000 0.952 15 R HN 0.418 nan 8.270 nan 0.000 0.484 16 M N 1.423 120.726 119.600 -0.495 0.000 2.460 16 M HA -0.075 4.405 4.480 -0.000 0.000 0.263 16 M C 1.664 177.863 176.300 -0.167 0.000 1.071 16 M CA 1.438 56.438 55.300 -0.500 0.000 1.096 16 M CB 0.014 32.063 32.600 -0.918 0.000 1.408 16 M HN -0.117 nan 8.290 nan 0.000 0.463 17 E N -0.275 119.912 120.200 -0.022 0.000 2.097 17 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 17 E C 1.745 178.493 176.600 0.246 0.000 1.000 17 E CA 2.062 58.560 56.400 0.163 0.000 0.804 17 E CB -0.240 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 0.999 59.246 58.200 0.078 0.000 0.965 18 S CB -0.185 62.992 63.200 -0.039 0.000 0.773 18 S HN 0.108 nan 8.310 nan 0.000 0.504 19 V N 2.356 122.241 119.914 -0.048 0.000 2.323 19 V HA -0.135 3.985 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 1.543 63.760 62.300 -0.138 0.000 1.025 19 V CB -0.680 31.021 31.823 -0.204 0.000 0.656 19 V HN 0.386 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 -0.236 4.104 4.340 -0.000 0.000 0.242 20 R C 2.149 178.272 176.300 -0.295 0.000 1.142 20 R CA 2.293 58.275 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 0.517 nan 8.270 nan 0.000 0.439 21 W N 0.418 121.502 121.300 -0.361 0.000 2.317 21 W HA -0.220 4.439 4.660 -0.000 0.000 0.318 21 W C 2.278 178.533 176.519 -0.440 0.000 1.227 21 W CA 1.310 58.310 57.345 -0.575 0.000 1.269 21 W CB -0.557 28.736 29.460 -0.277 0.000 1.155 21 W HN -0.156 nan 8.180 nan 0.000 0.484 22 V N 0.318 120.218 119.914 -0.023 0.000 2.358 22 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 22 V C 2.139 178.141 176.094 -0.154 0.000 1.047 22 V CA 1.629 63.879 62.300 -0.083 0.000 1.035 22 V CB -1.079 30.692 31.823 -0.087 0.000 0.658 22 V HN 0.187 nan 8.190 nan 0.000 0.452 23 L N 0.084 121.212 121.223 -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 56.667 54.840 -0.099 0.000 0.755 23 L CB -0.836 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 -0.171 122.590 122.820 -0.099 0.000 1.883 24 A HA -0.244 4.076 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 2.035 53.966 52.037 -0.177 0.000 0.624 24 A CB -0.830 17.812 19.000 -0.596 0.000 0.822 24 A HN 0.458 nan 8.150 nan 0.000 0.444 25 A N -0.390 122.312 122.820 -0.196 0.000 1.933 25 A HA 0.208 4.528 4.320 -0.000 0.000 0.218 25 A C 2.338 179.876 177.584 -0.078 0.000 1.175 25 A CA 1.846 53.825 52.037 -0.097 0.000 0.628 25 A CB -0.857 18.119 19.000 -0.039 0.000 0.814 25 A HN 1.165 nan 8.150 nan 0.000 0.444 26 A N -1.333 121.411 122.820 -0.127 0.000 2.239 26 A HA 0.374 4.694 4.320 -0.000 0.000 0.209 26 A C 1.791 179.328 177.584 -0.078 0.000 1.171 26 A CA 1.194 53.137 52.037 -0.157 0.000 0.768 26 A CB -1.226 17.509 19.000 -0.443 0.000 0.790 26 A HN 1.908 nan 8.150 nan 0.000 0.478 27 G N -1.060 107.705 108.800 -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 45.444 45.100 -0.022 0.000 0.824 27 G HN 0.827 nan 8.290 nan 0.000 0.504 28 V N 0.136 120.046 119.914 -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 61.659 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 3.935 124.150 120.200 0.026 0.000 2.343 29 E HA 0.602 4.952 4.350 -0.000 0.000 0.269 29 E C -0.930 175.686 176.600 0.028 0.000 1.047 29 E CA -0.160 56.189 56.400 -0.084 0.000 0.874 29 E CB 1.160 30.801 29.700 -0.098 0.000 1.033 29 E HN 0.593 nan 8.360 nan 0.000 0.409 30 F N -0.513 119.425 119.950 -0.020 0.000 2.745 30 F HA 0.526 5.053 4.527 0.000 0.000 0.316 30 F C -1.068 174.703 175.800 -0.048 0.000 1.155 30 F CA -1.152 56.831 58.000 -0.030 0.000 0.937 30 F CB 1.149 40.131 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 -1.446 174.896 176.300 0.070 0.000 1.039 31 D CA -0.529 53.523 54.000 0.087 0.000 1.052 31 D CB 2.584 43.367 40.800 -0.029 0.000 1.344 31 D HN 0.673 nan 8.370 nan 0.000 0.553 32 E N 0.303 120.417 120.200 -0.145 0.000 2.292 32 E HA 0.310 4.660 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 -0.568 55.585 56.400 -0.412 0.000 0.754 32 E CB 2.915 32.262 29.700 -0.587 0.000 1.201 32 E HN 0.253 nan 8.360 nan 0.000 0.425 33 E N 2.826 122.654 120.200 -0.620 0.000 2.186 33 E HA 0.236 4.586 4.350 -0.000 0.000 0.255 33 E C -1.244 175.212 176.600 -0.240 0.000 0.881 33 E CA -0.577 55.574 56.400 -0.414 0.000 0.752 33 E CB 0.787 30.297 29.700 -0.316 0.000 1.176 33 E HN 0.264 nan 8.360 nan 0.000 0.421 34 F N 3.350 123.339 119.950 0.065 0.000 2.427 34 F HA 0.252 4.779 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 -0.518 57.536 58.000 0.091 0.000 1.191 34 F CB 0.450 39.499 39.000 0.083 0.000 1.128 34 F HN 0.284 nan 8.300 nan 0.000 0.533 35 L N 3.989 125.402 121.223 0.318 0.000 2.349 35 L HA 0.286 4.626 4.340 -0.000 0.000 0.275 35 L C 0.533 177.443 176.870 0.068 0.000 1.115 35 L CA 0.123 55.041 54.840 0.129 0.000 0.820 35 L CB 0.837 42.912 42.059 0.027 0.000 1.135 35 L HN 0.691 nan 8.230 nan 0.000 0.445 36 E N 0.001 120.208 120.200 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 1.114 30.821 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 -0.878 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 1.071 121.290 120.400 -0.300 0.000 2.044 38 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 38 K C 2.041 178.354 176.600 -0.479 0.000 1.049 38 K CA 1.850 57.856 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 0.624 120.719 120.200 -0.175 0.000 2.051 39 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 39 E C 1.912 178.524 176.600 0.019 0.000 0.991 39 E CA 1.720 58.135 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 0.302 120.083 119.800 -0.031 0.000 2.181 40 Q HA -0.190 4.150 4.340 -0.000 0.000 0.205 40 Q C 2.341 178.336 176.000 -0.010 0.000 0.980 40 Q CA 1.164 56.967 55.803 0.000 0.000 0.862 40 Q CB -0.298 28.442 28.738 0.004 0.000 0.905 40 Q HN 0.233 nan 8.270 nan 0.000 0.429 41 L N -0.035 121.119 121.223 -0.116 0.000 2.017 41 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 41 L C 1.963 178.822 176.870 -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 0.955 121.243 120.300 -0.019 0.000 2.114 42 Y HA -0.298 4.252 4.550 -0.000 0.000 0.282 42 Y C 2.478 178.389 175.900 0.017 0.000 1.165 42 Y CA 1.994 60.094 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 1.153 57.527 56.287 0.145 0.000 0.945 43 K CB -0.440 32.126 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 -0.169 4.171 4.340 -0.000 0.000 0.206 44 L C 2.376 179.367 176.870 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 -1.409 118.473 119.800 0.137 0.000 2.083 45 Q HA -0.235 4.105 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 1.614 57.476 55.803 0.098 0.000 0.838 45 Q CB -0.720 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 1.350 121.790 120.400 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 1.742 55.745 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 -1.108 107.622 108.800 -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 0.374 174.850 174.900 -0.708 0.000 1.137 47 G CA 0.598 45.462 45.100 -0.393 0.000 0.787 47 G HN 0.309 nan 8.290 nan 0.000 0.534 48 N N -0.559 117.868 118.700 -0.456 0.000 2.861 48 N HA -0.117 4.623 4.740 -0.000 0.000 0.247 48 N C 0.524 175.811 175.510 -0.373 0.000 1.117 48 N CA 0.727 53.577 53.050 -0.333 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 -0.637 118.399 119.070 -0.056 0.000 2.486 49 H HA 0.235 4.792 4.556 0.000 0.000 0.287 49 H C 0.774 176.050 175.328 -0.086 0.000 1.010 49 H CA 0.426 56.424 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 2.557 123.814 121.223 0.058 0.000 2.270 50 L HA 0.060 4.400 4.340 -0.000 0.000 0.286 50 L C 1.447 178.297 176.870 -0.034 0.000 1.059 50 L CA -0.396 54.463 54.840 0.031 0.000 0.839 50 L CB 1.447 43.550 42.059 0.074 0.000 1.221 50 L HN 0.049 nan 8.230 nan 0.000 0.431 51 L N 3.700 124.848 121.223 -0.126 0.000 2.064 51 L HA -0.227 4.113 4.340 -0.000 0.000 0.216 51 L C 1.017 177.634 176.870 -0.422 0.000 1.077 51 L CA 2.390 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 -1.241 118.724 119.950 0.026 0.000 2.814 52 F HA 0.330 4.857 4.527 -0.000 0.000 0.326 52 F C 0.751 176.575 175.800 0.039 0.000 1.159 52 F CA -0.553 57.463 58.000 0.027 0.000 1.234 52 F CB 0.142 39.155 39.000 0.021 0.000 1.016 52 F HN -0.041 nan 8.300 nan 0.000 0.510 53 Q N -0.303 119.602 119.800 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 56.755 55.803 0.149 0.000 1.287 53 Q CB -1.989 26.838 28.738 0.149 0.000 1.429 53 Q HN 0.647 nan 8.270 nan 0.000 0.721 54 Q N -1.057 118.844 119.800 0.167 0.000 2.553 54 Q HA 0.809 5.149 4.340 -0.000 0.000 0.293 54 Q C -0.128 175.979 176.000 0.179 0.000 1.038 54 Q CA -0.778 55.127 55.803 0.171 0.000 0.777 54 Q CB 2.278 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 -2.614 117.433 119.914 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 0.734 32.813 31.823 0.427 0.000 1.018 55 V HN 0.572 nan 8.190 nan 0.000 0.452 56 P HA 0.274 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 0.134 63.337 63.100 0.172 0.000 0.771 56 P CB 0.343 32.029 31.700 -0.024 0.000 0.858 57 M N 3.329 123.038 119.600 0.181 0.000 2.393 57 M HA 0.424 4.904 4.480 -0.000 0.000 0.299 57 M C -1.884 174.513 176.300 0.162 0.000 1.103 57 M CA -0.888 54.496 55.300 0.141 0.000 0.910 57 M CB 2.276 34.941 32.600 0.108 0.000 1.659 57 M HN -0.001 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 -0.696 175.430 176.094 0.054 0.000 1.054 58 V CA -0.760 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 5.681 125.931 120.200 0.084 0.000 2.105 59 E HA 0.544 4.894 4.350 -0.000 0.000 0.285 59 E C -0.810 175.812 176.600 0.038 0.000 1.055 59 E CA -0.134 56.300 56.400 0.057 0.000 0.843 59 E CB 1.982 31.733 29.700 0.085 0.000 1.067 59 E HN 0.428 nan 8.360 nan 0.000 0.398 60 I N 2.613 123.191 120.570 0.013 0.000 2.722 60 I HA 0.060 4.230 4.170 -0.000 0.000 0.292 60 I C -1.132 175.000 176.117 0.025 0.000 1.267 60 I CA -0.433 60.895 61.300 0.046 0.000 1.036 60 I CB 1.934 39.980 38.000 0.077 0.000 1.281 60 I HN 0.445 nan 8.210 nan 0.000 0.423 61 D N 5.375 125.824 120.400 0.083 0.000 2.751 61 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 61 D C 0.971 177.287 176.300 0.027 0.000 1.149 61 D CA 1.703 55.754 54.000 0.084 0.000 0.682 61 D CB -1.235 39.676 40.800 0.185 0.000 1.068 61 D HN 1.191 nan 8.370 nan 0.000 0.429 62 G N -1.292 107.520 108.800 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 -1.146 118.427 119.600 -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 1.954 34.456 32.600 -0.163 0.000 1.719 63 M HN -0.050 nan 8.290 nan 0.000 0.479 64 K N 2.561 122.930 120.400 -0.053 0.000 2.484 64 K HA 0.488 4.807 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 56.044 56.287 -0.026 0.000 1.026 64 K CB 0.282 32.781 32.500 -0.001 0.000 1.412 64 K HN 0.547 nan 8.250 nan 0.000 0.492 65 L N 2.538 123.730 121.223 -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 -0.052 0.000 0.825 65 L CB 0.457 42.462 42.059 -0.090 0.000 1.117 65 L HN 0.200 nan 8.230 nan 0.000 0.456 66 V N -0.124 119.796 119.914 0.011 0.000 3.001 66 V HA 0.623 4.743 4.120 -0.000 0.000 0.314 66 V C -0.947 175.192 176.094 0.076 0.000 1.099 66 V CA -0.783 61.551 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 1.110 120.958 119.800 0.079 0.000 2.238 67 Q HA -0.119 4.221 4.340 -0.000 0.000 0.293 67 Q C 0.856 176.855 176.000 -0.003 0.000 1.068 67 Q CA 0.805 56.639 55.803 0.053 0.000 0.653 67 Q CB -1.773 27.012 28.738 0.079 0.000 0.781 67 Q HN 1.245 nan 8.270 nan 0.000 0.319 68 T N 1.217 115.757 114.554 -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 1.047 121.460 120.500 -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 1.499 57.403 56.100 -0.327 0.000 0.967 69 R CB -0.561 29.592 30.300 -0.245 0.000 0.861 69 R HN 0.300 nan 8.270 nan 0.000 0.442 70 S N 1.043 116.617 115.700 -0.210 0.000 2.356 70 S HA -0.101 4.369 4.470 -0.000 0.000 0.223 70 S C 2.005 176.618 174.600 0.021 0.000 1.032 70 S CA 1.141 59.307 58.200 -0.056 0.000 1.005 70 S CB -0.147 63.077 63.200 0.039 0.000 0.867 70 S HN 0.199 nan 8.310 nan 0.000 0.449 71 I N 1.321 121.888 120.570 -0.004 0.000 2.163 71 I HA -0.176 3.994 4.170 -0.000 0.000 0.240 71 I C 2.031 178.202 176.117 0.090 0.000 1.081 71 I CA 1.059 62.392 61.300 0.055 0.000 1.353 71 I CB -0.403 37.597 38.000 -0.000 0.000 1.054 71 I HN 0.214 nan 8.210 nan 0.000 0.407 72 L N -0.227 120.986 121.223 -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 1.682 56.518 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 -2.321 116.839 119.070 0.150 0.000 2.387 73 H HA -0.219 4.337 4.556 -0.000 0.000 0.299 73 H C 2.079 177.584 175.328 0.294 0.000 1.090 73 H CA 1.380 57.605 56.048 0.295 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 1.564 59.770 58.100 0.178 0.000 1.113 74 Y CB -0.599 37.928 38.460 0.113 0.000 0.981 74 Y HN 0.033 nan 8.280 nan 0.000 0.487 75 I N 0.464 121.107 120.570 0.121 0.000 2.194 75 I HA -0.413 3.757 4.170 -0.000 0.000 0.246 75 I C 2.678 178.833 176.117 0.062 0.000 1.093 75 I CA 1.415 62.736 61.300 0.036 0.000 1.355 75 I CB -0.956 37.069 38.000 0.042 0.000 1.046 75 I HN 0.400 nan 8.210 nan 0.000 0.413 76 A N 0.400 123.258 122.820 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 2.234 54.303 52.037 0.055 0.000 0.624 76 A CB -0.629 18.327 19.000 -0.073 0.000 0.822 76 A HN 0.357 nan 8.150 nan 0.000 0.444 77 D N -0.596 119.907 120.400 0.170 0.000 2.178 77 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 77 D C 1.650 177.907 176.300 -0.071 0.000 0.974 77 D CA 0.834 54.886 54.000 0.086 0.000 0.841 77 D CB -0.070 40.770 40.800 0.067 0.000 0.953 77 D HN 0.152 nan 8.370 nan 0.000 0.478 78 K N 0.072 120.361 120.400 -0.184 0.000 2.365 78 K HA -0.048 4.272 4.320 -0.000 0.000 0.199 78 K C 0.317 176.724 176.600 -0.322 0.000 1.045 78 K CA 0.620 56.730 56.287 -0.295 0.000 0.962 78 K CB -0.091 32.169 32.500 -0.400 0.000 0.759 78 K HN 0.332 nan 8.250 nan 0.000 0.469 79 H N -0.644 118.372 119.070 -0.091 0.000 2.767 79 H HA 0.228 4.784 4.556 -0.000 0.000 0.235 79 H C -0.458 174.844 175.328 -0.043 0.000 1.256 79 H CA -0.490 55.523 56.048 -0.059 0.000 0.957 79 H CB -0.184 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 1.326 120.064 118.700 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 0.239 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 -0.078 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 1.123 121.064 119.950 -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 -0.292 57.695 58.000 -0.022 0.000 1.313 82 F CB -0.050 38.932 39.000 -0.030 0.000 1.007 82 F HN 0.082 nan 8.300 nan 0.000 0.536 83 G N 1.251 110.153 108.800 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 0.506 175.437 174.900 0.051 0.000 1.353 83 G CA -0.153 45.006 45.100 0.098 0.000 0.872 83 G HN 0.208 nan 8.290 nan 0.000 0.557 84 K N 0.319 120.731 120.400 0.020 0.000 2.520 84 K HA 0.204 4.524 4.320 -0.000 0.000 0.206 84 K C 0.449 177.040 176.600 -0.015 0.000 1.122 84 K CA 0.560 56.845 56.287 -0.003 0.000 1.045 84 K CB 0.928 33.423 32.500 -0.009 0.000 0.932 84 K HN 0.951 nan 8.250 nan 0.000 0.571 85 N N -1.579 117.110 118.700 -0.017 0.000 3.261 85 N HA 0.023 4.763 4.740 -0.000 0.000 0.248 85 N C 0.161 175.641 175.510 -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 0.123 121.311 121.223 -0.057 0.000 2.012 86 L HA 0.058 4.398 4.340 -0.000 0.000 0.210 86 L C 1.695 178.533 176.870 -0.053 0.000 1.073 86 L CA 1.946 56.744 54.840 -0.071 0.000 0.748 86 L CB -0.761 41.259 42.059 -0.065 0.000 0.891 86 L HN 0.616 nan 8.230 nan 0.000 0.431 87 K N 0.056 120.435 120.400 -0.034 0.000 2.032 87 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 87 K C 2.007 178.595 176.600 -0.021 0.000 1.048 87 K CA 1.586 57.859 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 0.390 120.586 120.200 -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 1.132 57.540 56.400 0.013 0.000 0.816 88 E CB -0.181 29.537 29.700 0.029 0.000 0.762 88 E HN 0.208 nan 8.360 nan 0.000 0.451 89 R N 0.225 120.742 120.500 0.028 0.000 2.134 89 R HA -0.196 4.144 4.340 -0.000 0.000 0.248 89 R C 2.406 178.730 176.300 0.041 0.000 1.143 89 R CA 2.244 58.375 56.100 0.052 0.000 0.957 89 R CB -0.380 29.826 30.300 -0.156 0.000 0.867 89 R HN 0.166 nan 8.270 nan 0.000 0.441 90 T N 1.229 115.759 114.554 -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 63.531 62.100 -0.057 0.000 1.144 90 T CB -0.115 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 -0.513 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 0.091 120.490 120.570 -0.286 0.000 2.194 92 I HA -0.350 3.820 4.170 -0.000 0.000 0.246 92 I C 2.319 178.425 176.117 -0.019 0.000 1.093 92 I CA 1.697 62.939 61.300 -0.097 0.000 1.355 92 I CB -0.706 37.330 38.000 0.059 0.000 1.046 92 I HN 0.402 nan 8.210 nan 0.000 0.413 93 D N 1.210 121.656 120.400 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 1.742 55.825 54.000 0.140 0.000 0.828 93 D CB -0.133 40.754 40.800 0.144 0.000 0.968 93 D HN 0.194 nan 8.370 nan 0.000 0.448 94 M N -0.787 118.819 119.600 0.010 0.000 2.108 94 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 94 M C 2.130 178.595 176.300 0.274 0.000 1.066 94 M CA 1.093 56.448 55.300 0.092 0.000 1.107 94 M CB -0.324 32.306 32.600 0.049 0.000 1.356 94 M HN 0.132 nan 8.290 nan 0.000 0.406 95 Y N -0.228 120.187 120.300 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 59.106 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 0.165 120.258 119.914 0.299 0.000 2.261 96 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 96 V C 2.378 178.558 176.094 0.144 0.000 1.047 96 V CA 2.051 64.448 62.300 0.161 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 2.368 179.050 176.600 0.137 0.000 0.997 97 E CA 1.640 58.122 56.400 0.136 0.000 0.801 97 E CB -1.090 28.694 29.700 0.139 0.000 0.746 97 E HN 0.594 nan 8.360 nan 0.000 0.450 98 G N 0.552 109.481 108.800 0.216 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 1.709 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 1.417 116.027 114.554 0.093 0.000 2.746 99 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 99 T C 2.370 176.977 174.700 -0.154 0.000 1.039 99 T CA 0.749 62.795 62.100 -0.090 0.000 1.142 99 T CB -0.221 68.639 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 2.313 179.140 176.870 -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 -0.333 120.024 120.400 -0.071 0.000 2.178 101 D HA -0.165 4.475 4.640 -0.000 0.000 0.202 101 D C 1.970 178.192 176.300 -0.130 0.000 0.974 101 D CA 0.912 54.879 54.000 -0.054 0.000 0.841 101 D CB 0.019 40.840 40.800 0.036 0.000 0.953 101 D HN 0.186 nan 8.370 nan 0.000 0.478 102 L N 0.226 121.256 121.223 -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 1.010 55.643 54.840 -0.345 0.000 0.759 102 L CB -0.572 41.072 42.059 -0.693 0.000 0.914 102 L HN -0.039 nan 8.230 nan 0.000 0.439 103 L N 0.062 121.186 121.223 -0.164 0.000 2.189 103 L HA -0.223 4.117 4.340 -0.000 0.000 0.214 103 L C 2.378 179.223 176.870 -0.043 0.000 1.097 103 L CA 1.873 56.654 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 0.458 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 4.129 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 1.594 57.995 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 -0.125 121.109 121.223 0.018 0.000 2.127 105 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 105 L C 2.450 179.374 176.870 0.091 0.000 1.089 105 L CA 0.936 55.807 54.840 0.052 0.000 0.757 105 L CB -0.501 41.567 42.059 0.016 0.000 0.899 105 L HN 0.238 nan 8.230 nan 0.000 0.434 106 L N -0.520 120.732 121.223 0.048 0.000 2.044 106 L HA -0.188 4.152 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 55.937 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 2.387 178.650 176.117 0.244 0.000 1.111 107 I CA 1.642 63.041 61.300 0.166 0.000 1.382 107 I CB -0.291 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 -1.179 118.545 119.600 0.207 0.000 2.447 108 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 108 M C 2.285 178.763 176.300 0.297 0.000 1.095 108 M CA 0.793 56.234 55.300 0.235 0.000 1.125 108 M CB -0.801 31.881 32.600 0.137 0.000 1.389 108 M HN 0.241 nan 8.290 nan 0.000 0.459 109 H N 2.298 121.461 119.070 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 28.518 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 0.627 177.664 177.300 -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 -1.250 118.692 119.950 -0.013 0.000 2.660 111 F HA 0.212 4.739 4.527 0.000 0.000 0.297 111 F C 1.236 177.052 175.800 0.026 0.000 1.132 111 F CA -0.287 57.733 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 0.472 121.715 121.223 0.033 0.000 2.399 112 L HA 0.367 4.707 4.340 -0.000 0.000 0.265 112 L C 0.053 176.913 176.870 -0.018 0.000 1.089 112 L CA -1.224 53.609 54.840 -0.011 0.000 0.802 112 L CB 1.088 43.061 42.059 -0.144 0.000 1.180 112 L HN -0.131 nan 8.230 nan 0.000 0.454 113 K N 2.747 123.147 120.400 -0.001 0.000 2.278 113 K HA 0.147 4.467 4.320 -0.000 0.000 0.289 113 K C -1.660 174.928 176.600 -0.020 0.000 1.080 113 K CA -1.764 54.522 56.287 -0.001 0.000 0.934 113 K CB -0.037 32.468 32.500 0.009 0.000 1.093 113 K HN 0.207 nan 8.250 nan 0.000 0.459 114 P HA -0.398 nan 4.420 nan 0.000 0.235 114 P C 0.793 178.088 177.300 -0.007 0.000 1.143 114 P CA 1.877 64.962 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 -0.165 4.475 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 1.573 55.578 54.000 0.009 0.000 0.828 115 D CB -0.857 39.948 40.800 0.008 0.000 0.967 115 D HN 0.070 nan 8.370 nan 0.000 0.464 116 D N -0.106 120.299 120.400 0.008 0.000 2.277 116 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 116 D C 2.086 178.400 176.300 0.023 0.000 0.962 116 D CA 0.375 54.385 54.000 0.016 0.000 0.865 116 D CB -0.233 40.573 40.800 0.012 0.000 0.939 116 D HN 0.463 nan 8.370 nan 0.000 0.510 117 Q N 0.121 119.914 119.800 -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 1.222 57.023 55.803 -0.004 0.000 0.856 117 Q CB -0.057 28.617 28.738 -0.107 0.000 0.902 117 Q HN 0.214 nan 8.270 nan 0.000 0.425 118 Q N 0.907 120.773 119.800 0.111 0.000 2.049 118 Q HA -0.137 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 -0.005 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 1.634 57.954 56.287 0.056 0.000 0.926 119 K CB -0.115 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 0.444 120.702 120.200 0.098 0.000 2.153 120 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 120 E C 2.141 178.799 176.600 0.096 0.000 0.988 120 E CA 0.819 57.292 56.400 0.122 0.000 0.811 120 E CB -0.214 29.599 29.700 0.189 0.000 0.746 120 E HN 0.123 nan 8.360 nan 0.000 0.466 121 V N 0.758 120.725 119.914 0.087 0.000 2.307 121 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 121 V C 2.582 178.682 176.094 0.009 0.000 1.045 121 V CA 1.254 63.558 62.300 0.006 0.000 1.024 121 V CB -0.562 31.265 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 -0.352 3.768 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 2.685 64.999 62.300 0.023 0.000 1.042 122 V CB -1.004 30.836 31.823 0.028 0.000 0.650 122 V HN 0.695 nan 8.190 nan 0.000 0.450 123 N N -0.213 118.502 118.700 0.025 0.000 2.120 123 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 123 N C 1.813 177.325 175.510 0.005 0.000 1.024 123 N CA 1.869 54.931 53.050 0.020 0.000 0.852 123 N CB -0.215 38.290 38.487 0.029 0.000 1.003 123 N HN 0.475 nan 8.380 nan 0.000 0.424 124 M N -0.226 119.371 119.600 -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 1.729 57.006 55.300 -0.037 0.000 1.109 124 M CB -0.645 31.920 32.600 -0.058 0.000 1.342 124 M HN 0.246 nan 8.290 nan 0.000 0.405 125 A N 0.643 123.443 122.820 -0.034 0.000 1.892 125 A HA -0.238 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 18.153 19.000 0.012 0.000 0.822 125 A HN 0.654 nan 8.150 nan 0.000 0.447 126 Q N -0.510 119.284 119.800 -0.011 0.000 2.046 126 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 126 Q C 2.049 178.032 176.000 -0.029 0.000 0.975 126 Q CA 1.327 57.126 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 0.811 121.196 120.400 -0.024 0.000 2.057 127 K HA -0.104 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 1.181 57.469 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 0.173 nan 8.250 nan 0.000 0.440 128 A N 1.973 124.682 122.820 -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 1.320 53.005 52.037 -0.587 0.000 0.623 128 A CB -0.421 18.056 19.000 -0.870 0.000 0.826 128 A HN 0.096 nan 8.150 nan 0.000 0.444 129 I N -0.353 120.068 120.570 -0.247 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 1.321 62.664 61.300 0.071 0.000 1.385 129 I CB -0.960 37.135 38.000 0.158 0.000 1.064 129 I HN 0.319 nan 8.210 nan 0.000 0.414 130 I N -0.473 120.091 120.570 -0.010 0.000 2.556 130 I HA -0.143 4.027 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 0.575 61.860 61.300 -0.025 0.000 1.436 130 I CB -0.134 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 -0.338 120.022 120.500 -0.233 0.000 2.075 131 R HA -0.049 4.291 4.340 -0.000 0.000 0.220 131 R C 2.085 177.963 176.300 -0.703 0.000 1.118 131 R CA 1.314 57.116 56.100 -0.498 0.000 0.986 131 R CB 0.011 29.911 30.300 -0.668 0.000 0.884 131 R HN 0.168 nan 8.270 nan 0.000 0.439 132 Y N -1.251 118.927 120.300 -0.204 0.000 2.259 132 Y HA 0.070 4.620 4.550 -0.000 0.000 0.285 132 Y C 1.917 177.752 175.900 -0.107 0.000 1.130 132 Y CA 0.333 58.310 58.100 -0.205 0.000 1.144 132 Y CB -0.729 37.678 38.460 -0.089 0.000 1.093 132 Y HN -0.132 nan 8.280 nan 0.000 0.507 133 F N 0.602 120.490 119.950 -0.102 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 59.013 58.000 -0.405 0.000 1.244 133 F CB -2.496 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 2.181 179.434 177.300 -0.078 0.000 1.150 134 P CA 1.251 64.411 63.100 0.100 0.000 0.832 134 P CB -0.049 31.715 31.700 0.108 0.000 0.787 135 V N -1.131 118.619 119.914 -0.273 0.000 2.295 135 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 135 V C 2.233 178.083 176.094 -0.406 0.000 1.049 135 V CA 1.872 63.910 62.300 -0.437 0.000 1.024 135 V CB -1.474 29.900 31.823 -0.748 0.000 0.648 135 V HN -0.053 nan 8.190 nan 0.000 0.447 136 F N 0.634 120.468 119.950 -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 0.887 121.079 120.200 -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 2.014 58.394 56.400 -0.033 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 0.088 120.384 120.400 -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 1.991 58.144 56.287 -0.224 0.000 0.929 138 K CB -0.363 32.050 32.500 -0.146 0.000 0.714 138 K HN 0.205 nan 8.250 nan 0.000 0.443 139 I N 1.003 121.429 120.570 -0.240 0.000 2.118 139 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 139 I C 2.284 178.092 176.117 -0.515 0.000 1.070 139 I CA 1.391 62.546 61.300 -0.240 0.000 1.327 139 I CB -0.220 37.701 38.000 -0.131 0.000 1.034 139 I HN 0.255 nan 8.210 nan 0.000 0.405 140 L N -0.081 120.829 121.223 -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 1.365 55.821 54.840 -0.640 0.000 0.747 140 L CB -0.570 41.288 42.059 -0.334 0.000 0.896 140 L HN 0.231 nan 8.230 nan 0.000 0.432 141 R N 0.264 120.238 120.500 -0.877 0.000 2.120 141 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 141 R C 1.929 177.915 176.300 -0.524 0.000 1.123 141 R CA 1.363 56.766 56.100 -1.162 0.000 0.975 141 R CB -0.279 29.275 30.300 -1.244 0.000 0.866 141 R HN 0.355 nan 8.270 nan 0.000 0.446 142 G N -1.088 107.466 108.800 -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 0.448 175.299 174.900 -0.083 0.000 1.165 142 G CA 0.452 45.429 45.100 -0.205 0.000 0.776 142 G HN 0.658 nan 8.290 nan 0.000 0.541 143 H N -4.169 114.878 119.070 -0.038 0.000 3.680 143 H HA 0.275 4.831 4.556 -0.000 0.000 0.260 143 H C 1.705 177.059 175.328 0.042 0.000 1.183 143 H CA -0.243 55.815 56.048 0.016 0.000 1.159 143 H CB -0.315 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 0.965 109.892 108.800 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 0.211 175.313 174.900 0.337 0.000 0.975 144 G CA 0.746 45.992 45.100 0.244 0.000 0.648 144 G HN 0.736 nan 8.290 nan 0.000 0.538 145 Q N 0.057 120.246 119.800 0.649 0.000 2.318 145 Q HA 0.630 4.970 4.340 -0.000 0.000 0.222 145 Q C 1.099 177.262 176.000 0.270 0.000 1.003 145 Q CA 0.110 56.101 55.803 0.313 0.000 0.936 145 Q CB 0.713 29.492 28.738 0.069 0.000 1.204 145 Q HN 0.220 nan 8.270 nan 0.000 0.524 146 S N -0.412 115.289 115.700 0.002 0.000 2.631 146 S HA 0.197 4.667 4.470 -0.000 0.000 0.217 146 S C -0.594 173.553 174.600 -0.756 0.000 0.958 146 S CA 0.007 58.006 58.200 -0.335 0.000 0.920 146 S CB -0.111 62.774 63.200 -0.524 0.000 0.776 146 S HN 0.339 nan 8.310 nan 0.000 0.517 147 F N -0.259 119.880 119.950 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 -0.086 177.046 176.870 0.438 0.000 1.078 148 L CA 1.100 56.173 54.840 0.389 0.000 0.749 148 L CB -0.105 42.116 42.059 0.269 0.000 0.901 148 L HN 0.271 nan 8.230 nan 0.000 0.433 149 V N -1.025 119.098 119.914 0.347 0.000 2.638 149 V HA 0.477 4.597 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 -0.338 62.099 62.300 0.227 0.000 0.885 149 V CB 1.334 33.285 31.823 0.213 0.000 0.999 149 V HN 0.407 nan 8.190 nan 0.000 0.424 150 G N 4.392 113.221 108.800 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 0.642 175.535 174.900 -0.012 0.000 1.018 150 G CA 0.913 46.016 45.100 0.004 0.000 0.855 150 G HN 1.251 nan 8.290 nan 0.000 0.507 151 N N -1.471 117.252 118.700 0.039 0.000 2.681 151 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 151 N C 0.344 175.808 175.510 -0.076 0.000 1.133 151 N CA 2.374 55.512 53.050 0.147 0.000 0.732 151 N CB -0.718 37.823 38.487 0.090 0.000 1.107 151 N HN 1.358 nan 8.380 nan 0.000 0.559 152 Q N -0.695 118.874 119.800 -0.386 0.000 2.416 152 Q HA 0.445 4.785 4.340 -0.000 0.000 0.281 152 Q C -0.940 174.393 176.000 -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 29.599 28.738 -0.416 0.000 1.418 152 Q HN 0.123 nan 8.270 nan 0.000 0.411 153 L N 2.816 123.254 121.223 -1.308 0.000 2.525 153 L HA 0.246 4.586 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 1.251 55.821 54.840 -0.451 0.000 0.878 153 L CB 0.799 42.745 42.059 -0.188 0.000 1.127 153 L HN 0.843 nan 8.230 nan 0.000 0.492 154 S N 3.523 119.202 115.700 -0.036 0.000 2.697 154 S HA 0.402 4.872 4.470 -0.000 0.000 0.289 154 S C 0.450 175.022 174.600 -0.046 0.000 1.149 154 S CA -0.544 57.633 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 1.492 122.634 121.223 -0.134 0.000 2.083 155 L HA 0.158 4.497 4.340 -0.000 0.000 0.209 155 L C 2.674 179.490 176.870 -0.091 0.000 1.083 155 L CA 2.561 57.304 54.840 -0.162 0.000 0.752 155 L CB -1.361 40.492 42.059 -0.344 0.000 0.899 155 L HN 0.954 nan 8.230 nan 0.000 0.433 156 A N -0.746 122.055 122.820 -0.033 0.000 1.940 156 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 156 A C 1.994 179.583 177.584 0.009 0.000 1.176 156 A CA 2.010 54.075 52.037 0.047 0.000 0.631 156 A CB -0.796 18.340 19.000 0.226 0.000 0.814 156 A HN 0.578 nan 8.150 nan 0.000 0.446 157 D N -0.133 120.314 120.400 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 40.495 40.800 0.224 0.000 0.967 157 D HN 0.289 nan 8.370 nan 0.000 0.464 158 V N 1.876 121.763 119.914 -0.044 0.000 2.358 158 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 158 V C 2.505 178.435 176.094 -0.274 0.000 1.047 158 V CA 0.940 63.175 62.300 -0.108 0.000 1.035 158 V CB -0.272 31.532 31.823 -0.033 0.000 0.658 158 V HN 0.151 nan 8.190 nan 0.000 0.452 159 I N -0.319 120.124 120.570 -0.211 0.000 2.252 159 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 159 I C 2.396 178.345 176.117 -0.280 0.000 1.102 159 I CA 1.400 62.547 61.300 -0.254 0.000 1.385 159 I CB -1.140 36.769 38.000 -0.151 0.000 1.064 159 I HN 0.326 nan 8.210 nan 0.000 0.414 160 L N 0.917 122.002 121.223 -0.231 0.000 2.012 160 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 160 L C 2.406 179.146 176.870 -0.216 0.000 1.073 160 L CA 1.677 56.371 54.840 -0.243 0.000 0.748 160 L CB -1.002 40.853 42.059 -0.341 0.000 0.891 160 L HN 0.142 nan 8.230 nan 0.000 0.431 161 L N -0.214 120.866 121.223 -0.238 0.000 1.989 161 L HA -0.281 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 2.456 57.124 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 1.879 177.613 176.000 -0.444 0.000 0.996 162 Q CA 3.096 58.242 55.803 -1.096 0.000 0.859 162 Q CB -0.357 27.609 28.738 -1.286 0.000 0.920 162 Q HN 0.605 nan 8.270 nan 0.000 0.415 163 T N 1.136 115.501 114.554 -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 1.404 63.413 62.100 -0.151 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 0.928 121.479 120.570 -0.033 0.000 2.208 164 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 164 I C 2.212 178.349 176.117 0.033 0.000 1.097 164 I CA 1.270 62.602 61.300 0.054 0.000 1.363 164 I CB -0.377 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 0.200 121.415 121.223 -0.012 0.000 2.056 165 L HA -0.177 4.163 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 1.245 56.107 54.840 0.036 0.000 0.749 165 L CB -0.881 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 0.260 123.096 122.820 0.027 0.000 1.940 166 A HA -0.173 4.147 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 1.519 53.571 52.037 0.025 0.000 0.631 166 A CB -0.665 18.334 19.000 -0.001 0.000 0.814 166 A HN 0.353 nan 8.150 nan 0.000 0.446 167 L N -0.746 120.491 121.223 0.023 0.000 2.056 167 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 167 L C 2.536 179.431 176.870 0.042 0.000 1.078 167 L CA 1.381 56.238 54.840 0.027 0.000 0.749 167 L CB -0.450 41.656 42.059 0.079 0.000 0.901 167 L HN 0.460 nan 8.230 nan 0.000 0.433 168 E N -0.067 120.171 120.200 0.063 0.000 2.265 168 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 168 E C 1.873 178.496 176.600 0.038 0.000 0.996 168 E CA 0.942 57.378 56.400 0.060 0.000 0.832 168 E CB -0.034 29.701 29.700 0.058 0.000 0.756 168 E HN 0.584 nan 8.360 nan 0.000 0.491 169 E N 0.760 120.977 120.200 0.029 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 0.851 57.261 56.400 0.018 0.000 0.814 169 E CB 0.087 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 -0.006 120.388 120.400 -0.012 0.000 2.242 170 K HA 0.159 4.479 4.320 -0.000 0.000 0.200 170 K C 0.544 177.141 176.600 -0.006 0.000 1.050 170 K CA 0.536 56.805 56.287 -0.031 0.000 0.981 170 K CB 0.795 33.237 32.500 -0.096 0.000 0.795 170 K HN 0.047 nan 8.250 nan 0.000 0.477 171 I N 1.952 122.531 120.570 0.015 0.000 2.714 171 I HA 0.139 4.309 4.170 -0.000 0.000 0.276 171 I C -2.270 173.883 176.117 0.060 0.000 1.196 171 I CA -1.890 59.433 61.300 0.037 0.000 1.068 171 I CB 1.876 39.902 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 1.506 64.635 63.100 0.049 0.000 0.828 172 P CB -0.024 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 1.388 176.980 175.510 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 37.658 38.487 0.066 0.000 1.005 173 N HN 0.101 nan 8.380 nan 0.000 0.507 174 I N 1.111 121.781 120.570 0.168 0.000 2.300 174 I HA -0.222 3.948 4.170 -0.000 0.000 0.252 174 I C 1.871 178.229 176.117 0.402 0.000 1.119 174 I CA 1.232 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 -0.276 121.112 121.223 0.276 0.000 2.313 175 L HA -0.142 4.198 4.340 -0.000 0.000 0.214 175 L C 2.579 179.628 176.870 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 1.305 117.111 115.700 0.176 0.000 2.451 176 S HA -0.396 4.074 4.470 -0.000 0.000 0.272 176 S C 1.837 176.426 174.600 -0.018 0.000 1.136 176 S CA 1.706 59.948 58.200 0.070 0.000 1.209 176 S CB -0.915 62.316 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 0.316 177.425 177.584 -0.791 0.000 1.223 177 A CA -0.072 51.657 52.037 -0.513 0.000 0.833 177 A CB -0.680 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 -0.682 119.289 119.950 0.035 0.000 2.564 178 F HA 0.287 4.814 4.527 -0.000 0.000 0.329 178 F C -1.690 174.114 175.800 0.007 0.000 1.458 178 F CA -2.122 55.898 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 -0.578 119.390 119.950 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 1.198 59.200 58.000 0.004 0.000 1.218 180 F CB -1.425 37.559 39.000 -0.027 0.000 0.984 180 F HN -0.251 nan 8.300 nan 0.000 0.472 181 L N -0.253 121.084 121.223 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 56.337 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 -0.526 119.302 119.800 0.047 0.000 2.050 182 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 182 Q C 2.068 178.078 176.000 0.016 0.000 0.980 182 Q CA 1.537 57.351 55.803 0.018 0.000 0.840 182 Q CB -0.225 28.515 28.738 0.004 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 0.039 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 2.428 178.273 175.900 -0.091 0.000 1.189 184 Y CA 2.490 60.539 58.100 -0.085 0.000 1.130 184 Y CB -0.797 37.621 38.460 -0.070 0.000 0.959 184 Y HN 0.029 nan 8.280 nan 0.000 0.499 185 T N -0.171 114.401 114.554 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 1.793 63.848 62.100 -0.076 0.000 1.144 185 T CB -0.791 68.075 68.868 -0.004 0.000 0.864 185 T HN 0.248 nan 8.240 nan 0.000 0.444 186 V N 1.766 121.647 119.914 -0.056 0.000 2.237 186 V HA -0.210 3.910 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 1.668 63.940 62.300 -0.048 0.000 1.007 186 V CB -0.519 31.283 31.823 -0.035 0.000 0.638 186 V HN 0.520 nan 8.190 nan 0.000 0.445 187 K N 0.043 120.383 120.400 -0.099 0.000 2.044 187 K HA -0.201 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 1.653 57.872 56.287 -0.115 0.000 0.927 187 K CB -0.575 31.836 32.500 -0.148 0.000 0.713 187 K HN 0.342 nan 8.250 nan 0.000 0.443 188 L N 1.420 122.504 121.223 -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 1.476 56.200 54.840 -0.193 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 -0.330 115.346 115.700 -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 0.799 59.019 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 1.209 119.908 118.700 -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 3.511 124.095 120.570 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 0.278 38.313 38.000 0.060 0.000 1.377 191 I HN -0.155 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 2.227 65.339 63.100 0.020 0.000 0.901 192 P CB -0.292 31.417 31.700 0.016 0.000 0.793 193 T N -1.613 112.951 114.554 0.018 0.000 2.635 193 T HA -0.210 4.140 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 1.631 63.737 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 -0.175 3.995 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 1.763 63.106 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 1.667 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 -0.568 119.944 120.500 0.021 0.000 2.066 196 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 196 R C 2.340 178.633 176.300 -0.011 0.000 1.131 196 R CA 1.492 57.593 56.100 0.001 0.000 0.955 196 R CB -0.572 29.727 30.300 -0.001 0.000 0.851 196 R HN 0.212 nan 8.270 nan 0.000 0.432 197 F N 1.847 121.705 119.950 -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 1.415 59.271 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 -0.576 120.583 121.223 -0.107 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 0.408 55.163 54.840 -0.142 0.000 0.793 198 L CB -0.627 41.433 42.059 0.002 0.000 0.927 198 L HN 0.042 nan 8.230 nan 0.000 0.446 199 E N 0.104 120.237 120.200 -0.112 0.000 2.484 199 E HA 0.090 4.440 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 -1.575 54.768 56.400 -0.094 0.000 1.001 199 E CB -0.005 29.659 29.700 -0.061 0.000 1.025 199 E HN -0.043 nan 8.360 nan 0.000 0.547 200 P HA 0.133 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 0.776 32.431 31.700 -0.074 0.000 1.035 201 G N 0.404 109.141 108.800 -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 0.356 45.399 45.100 -0.095 0.000 0.807 201 G HN 0.763 nan 8.290 nan 0.000 0.502 202 S N -1.422 114.170 115.700 -0.180 0.000 2.713 202 S HA 0.679 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 57.637 58.200 -0.225 0.000 0.999 202 S CB 1.761 64.716 63.200 -0.408 0.000 1.039 202 S HN 0.232 nan 8.310 nan 0.000 0.548 203 K N -0.036 120.304 120.400 -0.101 0.000 2.487 203 K HA 0.073 4.393 4.320 -0.000 0.000 0.192 203 K C 0.376 177.017 176.600 0.070 0.000 1.027 203 K CA 0.038 56.356 56.287 0.053 0.000 1.054 203 K CB -0.122 32.436 32.500 0.096 0.000 0.824 203 K HN 0.557 nan 8.250 nan 0.000 0.510 204 K N 2.666 122.866 120.400 -0.333 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 0.280 56.218 56.287 -0.580 0.000 1.071 204 K CB 0.436 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 4.967 125.342 120.400 -0.042 0.000 2.126 205 K HA 0.343 4.663 4.320 -0.000 0.000 0.257 205 K C -2.290 174.282 176.600 -0.048 0.000 1.007 205 K CA -1.818 54.450 56.287 -0.032 0.000 0.928 205 K CB 0.781 33.287 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 -2.697 174.559 177.300 -0.074 0.000 1.292 206 P CA -2.261 60.801 63.100 -0.063 0.000 0.842 206 P CB -0.148 31.510 31.700 -0.069 0.000 1.207 207 P HA 0.238 nan 4.420 nan 0.000 0.271 207 P C -2.264 174.987 177.300 -0.082 0.000 1.220 207 P CA -1.101 61.971 63.100 -0.047 0.000 0.768 207 P CB -1.299 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 -0.704 176.577 177.300 -0.033 0.000 1.193 208 P CA 0.211 63.220 63.100 -0.152 0.000 0.765 208 P CB 0.234 31.856 31.700 -0.129 0.000 0.823 209 D N -0.377 120.030 120.400 0.012 0.000 2.392 209 D HA 0.149 4.789 4.640 -0.000 0.000 0.246 209 D C 1.044 177.375 176.300 0.053 0.000 1.013 209 D CA -0.812 53.203 54.000 0.025 0.000 0.993 209 D CB 0.568 41.380 40.800 0.020 0.000 1.219 209 D HN 0.225 nan 8.370 nan 0.000 0.538 210 E N 0.003 120.220 120.200 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 1.324 57.741 56.400 0.028 0.000 0.810 210 E CB -0.105 29.607 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 -0.281 3.889 4.170 -0.000 0.000 0.238 211 I C 2.477 178.647 176.117 0.089 0.000 1.070 211 I CA 1.407 62.745 61.300 0.064 0.000 1.332 211 I CB -1.150 36.883 38.000 0.055 0.000 1.044 211 I HN 0.208 nan 8.210 nan 0.000 0.402 212 Y N 1.073 121.360 120.300 -0.022 0.000 2.102 212 Y HA -0.320 4.230 4.550 -0.000 0.000 0.280 212 Y C 2.507 178.410 175.900 0.004 0.000 1.178 212 Y CA 2.017 60.105 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 0.534 120.427 119.914 -0.034 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 2.286 64.489 62.300 -0.163 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 0.587 121.174 120.500 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 2.628 58.843 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 0.548 nan 8.270 nan 0.000 0.433 215 T N -0.029 114.527 114.554 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 1.590 63.656 62.100 -0.057 0.000 1.147 215 T CB -0.339 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 0.055 119.853 119.914 -0.193 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 1.498 63.713 62.300 -0.142 0.000 1.035 216 V CB -0.657 30.949 31.823 -0.362 0.000 0.658 216 V HN 0.490 nan 8.190 nan 0.000 0.452 217 Y N 1.015 121.366 120.300 0.084 0.000 2.274 217 Y HA -0.175 4.375 4.550 -0.000 0.000 0.290 217 Y C 2.289 178.203 175.900 0.023 0.000 1.145 217 Y CA 1.684 59.835 58.100 0.085 0.000 1.203 217 Y CB -0.841 37.664 38.460 0.075 0.000 0.984 217 Y HN 0.432 nan 8.280 nan 0.000 0.533 218 N N -0.179 118.598 118.700 0.129 0.000 2.135 218 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 218 N C 1.649 177.085 175.510 -0.124 0.000 1.027 218 N CA 1.253 54.308 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 0.227 120.632 120.570 -0.277 0.000 2.454 219 I HA -0.154 4.016 4.170 -0.000 0.000 0.254 219 I C 0.029 175.642 176.117 -0.840 0.000 1.156 219 I CA 1.088 61.987 61.300 -0.669 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