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 2qni_1_A DATA FIRST_RESID 21 DATA SEQUENCE GXHALYITHP QVKIDPAVPV PEWGLSERGA ERAREASRLP WAKALRRIVS DATA SEQUENCE SAETKAIETA HXLAETSGAA IEIIEAXHEN DRSATGFLPP PEFEKAADWF DATA SEQUENCE FAHPEESFQG WERAIDAQAR IVEAVKAVLD RHDARQPIAF VGHGGVGTLL DATA SEQUENCE KCHIEGRGIS RSXXQPAGGG NLFRFSIAEF SXAAAXXTCD WTAXETWQG 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 21 G C 0.000 174.994 174.900 0.157 0.000 0.946 21 G CA 0.000 45.181 45.100 0.135 0.000 0.502 24 A N 2.662 125.195 122.820 -0.478 0.000 2.384 24 A HA 0.775 5.100 4.320 0.008 0.000 0.312 24 A C -0.901 176.379 177.584 -0.507 0.000 1.113 24 A CA -0.678 51.033 52.037 -0.543 0.000 0.779 24 A CB 1.365 19.932 19.000 -0.721 0.000 1.307 24 A HN 0.410 nan 8.150 nan 0.000 0.436 25 L N 0.612 121.678 121.223 -0.261 0.000 2.331 25 L HA 0.500 4.845 4.340 0.008 0.000 0.275 25 L C -0.982 175.843 176.870 -0.076 0.000 1.022 25 L CA -0.618 54.068 54.840 -0.257 0.000 0.812 25 L CB 1.567 43.446 42.059 -0.300 0.000 1.257 25 L HN 0.786 nan 8.230 nan 0.000 0.435 26 Y N 3.008 123.048 120.300 -0.432 0.000 2.331 26 Y HA 0.651 5.207 4.550 0.009 0.000 0.334 26 Y C -0.771 174.967 175.900 -0.270 0.000 0.960 26 Y CA -0.568 57.323 58.100 -0.348 0.000 1.130 26 Y CB 1.250 39.262 38.460 -0.747 0.000 1.164 26 Y HN 0.354 nan 8.280 nan 0.000 0.458 27 I N 5.717 126.079 120.570 -0.345 0.000 2.466 27 I HA 0.311 4.486 4.170 0.008 0.000 0.289 27 I C -0.311 175.732 176.117 -0.123 0.000 1.026 27 I CA -0.914 60.320 61.300 -0.110 0.000 1.078 27 I CB 2.297 40.246 38.000 -0.085 0.000 1.249 27 I HN 0.622 nan 8.210 nan 0.000 0.429 28 T N 0.931 115.519 114.554 0.057 0.000 2.909 28 T HA 0.349 4.704 4.350 0.008 0.000 0.289 28 T C -0.009 174.626 174.700 -0.108 0.000 1.005 28 T CA -0.616 61.449 62.100 -0.058 0.000 1.084 28 T CB 0.675 69.475 68.868 -0.112 0.000 0.975 28 T HN 0.649 nan 8.240 nan 0.000 0.509 29 H N 2.155 121.179 119.070 -0.076 0.000 2.972 29 H HA 0.422 4.983 4.556 0.008 0.000 0.343 29 H C -2.493 172.835 175.328 0.000 0.000 1.054 29 H CA -1.390 54.631 56.048 -0.045 0.000 1.412 29 H CB -0.155 29.571 29.762 -0.060 0.000 1.385 29 H HN 0.426 nan 8.280 nan 0.000 0.600 30 P HA 0.113 nan 4.420 nan 0.000 0.338 30 P C -0.687 176.727 177.300 0.189 0.000 1.308 30 P CA -0.664 62.489 63.100 0.088 0.000 0.753 30 P CB 0.651 32.400 31.700 0.081 0.000 1.579 31 Q N -0.805 119.063 119.800 0.114 0.000 2.361 31 Q HA 0.283 4.628 4.340 0.008 0.000 0.276 31 Q C -0.358 175.711 176.000 0.116 0.000 1.022 31 Q CA 0.332 56.202 55.803 0.110 0.000 0.898 31 Q CB -0.147 28.626 28.738 0.058 0.000 1.246 31 Q HN 0.090 nan 8.270 nan 0.000 0.410 32 V N 2.331 122.312 119.914 0.112 0.000 2.547 32 V HA 0.277 4.402 4.120 0.008 0.000 0.299 32 V C -0.169 175.924 176.094 -0.001 0.000 1.040 32 V CA -0.840 61.513 62.300 0.088 0.000 0.913 32 V CB 1.743 33.659 31.823 0.154 0.000 0.992 32 V HN 0.621 nan 8.190 nan 0.000 0.449 33 K N 5.246 125.611 120.400 -0.059 0.000 2.262 33 K HA 0.458 4.783 4.320 0.008 0.000 0.282 33 K C -0.095 176.190 176.600 -0.526 0.000 1.066 33 K CA -0.451 55.716 56.287 -0.199 0.000 0.901 33 K CB 0.607 33.020 32.500 -0.144 0.000 1.089 33 K HN 0.723 nan 8.250 nan 0.000 0.476 34 I N 0.174 120.333 120.570 -0.685 0.000 2.945 34 I HA 0.346 4.521 4.170 0.008 0.000 0.292 34 I C -0.227 175.229 176.117 -1.102 0.000 1.093 34 I CA -0.219 60.232 61.300 -1.415 0.000 1.336 34 I CB 0.853 38.326 38.000 -0.878 0.000 1.435 34 I HN 0.572 nan 8.210 nan 0.000 0.593 35 D N 3.629 123.329 120.400 -1.168 0.000 2.927 35 D HA 0.269 4.914 4.640 0.008 0.000 0.219 35 D C -2.238 174.039 176.300 -0.038 0.000 1.248 35 D CA -1.337 52.427 54.000 -0.393 0.000 0.861 35 D CB 2.867 43.529 40.800 -0.231 0.000 1.677 35 D HN 0.411 nan 8.370 nan 0.000 0.511 36 P HA 0.076 nan 4.420 nan 0.000 0.229 36 P C 0.520 177.887 177.300 0.111 0.000 1.160 36 P CA 0.481 63.622 63.100 0.068 0.000 0.777 36 P CB 0.660 32.371 31.700 0.019 0.000 0.814 37 A N -0.642 122.250 122.820 0.119 0.000 2.009 37 A HA 0.229 4.554 4.320 0.008 0.000 0.197 37 A C 0.863 178.535 177.584 0.146 0.000 1.471 37 A CA 0.076 52.178 52.037 0.107 0.000 0.973 37 A CB -0.147 18.890 19.000 0.062 0.000 1.020 37 A HN -0.031 nan 8.150 nan 0.000 0.476 38 V N 3.031 123.068 119.914 0.205 0.000 2.540 38 V HA 0.130 4.255 4.120 0.008 0.000 0.297 38 V C -2.278 173.971 176.094 0.259 0.000 1.024 38 V CA -0.901 61.541 62.300 0.237 0.000 1.105 38 V CB 0.189 32.186 31.823 0.289 0.000 0.938 38 V HN 0.260 nan 8.190 nan 0.000 0.482 39 P HA -0.021 nan 4.420 nan 0.000 0.263 39 P C 1.064 178.159 177.300 -0.342 0.000 1.175 39 P CA 0.246 63.300 63.100 -0.077 0.000 0.761 39 P CB 0.446 32.105 31.700 -0.067 0.000 0.794 40 V N 6.090 125.627 119.914 -0.628 0.000 2.324 40 V HA -0.197 3.928 4.120 0.008 0.000 0.250 40 V C -0.669 174.876 176.094 -0.914 0.000 1.060 40 V CA 2.352 63.833 62.300 -1.366 0.000 1.042 40 V CB -2.183 29.029 31.823 -1.019 0.000 0.650 40 V HN 0.675 nan 8.190 nan 0.000 0.450 41 P HA -0.107 nan 4.420 nan 0.000 0.225 41 P C 1.241 178.445 177.300 -0.161 0.000 1.148 41 P CA 1.087 64.028 63.100 -0.266 0.000 0.779 41 P CB -0.040 31.550 31.700 -0.182 0.000 0.780 42 E N -2.388 117.727 120.200 -0.142 0.000 2.479 42 E HA -0.027 4.329 4.350 0.008 0.000 0.193 42 E C -0.039 176.658 176.600 0.162 0.000 1.049 42 E CA -0.292 56.115 56.400 0.011 0.000 0.870 42 E CB -0.026 29.694 29.700 0.035 0.000 0.944 42 E HN 0.247 nan 8.360 nan 0.000 0.492 43 W N 1.785 123.069 121.300 -0.027 0.000 2.181 43 W HA 0.221 4.886 4.660 0.007 0.000 0.335 43 W C 1.069 177.566 176.519 -0.036 0.000 1.310 43 W CA -0.560 56.769 57.345 -0.027 0.000 1.226 43 W CB 0.063 29.504 29.460 -0.031 0.000 1.155 43 W HN -0.052 nan 8.180 nan 0.000 0.565 44 G N 2.082 110.992 108.800 0.183 0.000 2.606 44 G HA2 0.623 4.589 3.960 0.008 0.000 0.262 44 G HA3 0.623 4.589 3.960 0.008 0.000 0.262 44 G C -0.784 174.151 174.900 0.059 0.000 1.394 44 G CA -1.043 44.110 45.100 0.089 0.000 1.044 44 G HN 0.362 nan 8.290 nan 0.000 0.553 45 L N 0.781 122.030 121.223 0.042 0.000 2.418 45 L HA 0.323 4.668 4.340 0.008 0.000 0.265 45 L C 1.248 178.129 176.870 0.017 0.000 1.143 45 L CA -0.632 54.233 54.840 0.042 0.000 0.809 45 L CB 1.429 43.520 42.059 0.052 0.000 1.124 45 L HN 0.668 nan 8.230 nan 0.000 0.456 46 S N 0.170 115.878 115.700 0.014 0.000 2.617 46 S HA 0.025 4.500 4.470 0.008 0.000 0.259 46 S C 0.935 175.536 174.600 0.001 0.000 1.301 46 S CA -0.383 57.811 58.200 -0.010 0.000 0.984 46 S CB 1.072 64.265 63.200 -0.012 0.000 0.954 46 S HN 0.773 nan 8.310 nan 0.000 0.572 47 E N 0.478 120.673 120.200 -0.008 0.000 2.070 47 E HA -0.285 4.070 4.350 0.008 0.000 0.197 47 E C 2.178 178.783 176.600 0.009 0.000 1.004 47 E CA 1.450 57.849 56.400 -0.002 0.000 0.805 47 E CB -0.129 29.566 29.700 -0.008 0.000 0.744 47 E HN 0.645 nan 8.360 nan 0.000 0.451 48 R N 0.118 120.624 120.500 0.011 0.000 2.066 48 R HA -0.061 4.284 4.340 0.008 0.000 0.232 48 R C 2.250 178.569 176.300 0.031 0.000 1.131 48 R CA 2.014 58.125 56.100 0.020 0.000 0.955 48 R CB -1.221 29.089 30.300 0.018 0.000 0.851 48 R HN 0.261 nan 8.270 nan 0.000 0.432 49 G N -0.222 108.600 108.800 0.037 0.000 2.446 49 G HA2 -0.268 3.697 3.960 0.008 0.000 0.217 49 G HA3 -0.268 3.697 3.960 0.008 0.000 0.217 49 G C 1.593 176.524 174.900 0.053 0.000 1.168 49 G CA 1.108 46.241 45.100 0.055 0.000 0.771 49 G HN 0.516 nan 8.290 nan 0.000 0.551 50 A N 0.853 123.698 122.820 0.041 0.000 1.908 50 A HA -0.090 4.235 4.320 0.008 0.000 0.218 50 A C 2.178 179.782 177.584 0.033 0.000 1.181 50 A CA 2.150 54.209 52.037 0.037 0.000 0.627 50 A CB -0.603 18.413 19.000 0.028 0.000 0.818 50 A HN 0.543 nan 8.150 nan 0.000 0.445 51 E N -0.140 120.077 120.200 0.028 0.000 2.070 51 E HA -0.279 4.076 4.350 0.008 0.000 0.197 51 E C 2.206 178.827 176.600 0.035 0.000 1.004 51 E CA 1.596 58.012 56.400 0.026 0.000 0.805 51 E CB -0.178 29.536 29.700 0.023 0.000 0.744 51 E HN 0.633 nan 8.360 nan 0.000 0.451 52 R N -0.043 120.486 120.500 0.047 0.000 2.075 52 R HA -0.063 4.282 4.340 0.008 0.000 0.232 52 R C 2.500 178.844 176.300 0.073 0.000 1.126 52 R CA 1.057 57.195 56.100 0.064 0.000 0.963 52 R CB -0.307 30.036 30.300 0.071 0.000 0.858 52 R HN 0.231 nan 8.270 nan 0.000 0.435 53 A N 1.365 124.224 122.820 0.066 0.000 1.877 53 A HA -0.155 4.170 4.320 0.008 0.000 0.216 53 A C 2.093 179.697 177.584 0.034 0.000 1.186 53 A CA 1.126 53.202 52.037 0.065 0.000 0.620 53 A CB -0.354 18.682 19.000 0.061 0.000 0.822 53 A HN 0.192 nan 8.150 nan 0.000 0.443 54 R N -0.358 120.156 120.500 0.023 0.000 2.091 54 R HA -0.158 4.187 4.340 0.008 0.000 0.238 54 R C 2.140 178.432 176.300 -0.013 0.000 1.136 54 R CA 1.658 57.758 56.100 0.001 0.000 0.959 54 R CB -0.392 29.910 30.300 0.004 0.000 0.856 54 R HN 0.695 nan 8.270 nan 0.000 0.437 55 E N 0.444 120.648 120.200 0.007 0.000 2.058 55 E HA -0.203 4.152 4.350 0.008 0.000 0.194 55 E C 2.056 178.649 176.600 -0.012 0.000 0.997 55 E CA 1.326 57.730 56.400 0.007 0.000 0.801 55 E CB -0.149 29.574 29.700 0.039 0.000 0.746 55 E HN 0.363 nan 8.360 nan 0.000 0.450 56 A N 1.337 124.168 122.820 0.018 0.000 1.933 56 A HA -0.219 4.106 4.320 0.008 0.000 0.218 56 A C 2.300 179.708 177.584 -0.293 0.000 1.175 56 A CA 1.923 53.947 52.037 -0.022 0.000 0.628 56 A CB -0.716 18.389 19.000 0.175 0.000 0.814 56 A HN 0.345 nan 8.150 nan 0.000 0.444 57 S N -0.147 115.439 115.700 -0.190 0.000 2.442 57 S HA -0.152 4.323 4.470 0.008 0.000 0.236 57 S C 1.705 176.161 174.600 -0.240 0.000 1.007 57 S CA 1.226 59.293 58.200 -0.222 0.000 0.965 57 S CB -0.401 62.736 63.200 -0.106 0.000 0.773 57 S HN 0.647 nan 8.310 nan 0.000 0.504 58 R N 0.292 120.673 120.500 -0.197 0.000 2.317 58 R HA 0.386 4.731 4.340 0.008 0.000 0.208 58 R C -0.053 176.126 176.300 -0.201 0.000 0.914 58 R CA -0.112 55.893 56.100 -0.159 0.000 1.060 58 R CB -0.131 30.113 30.300 -0.093 0.000 1.015 58 R HN 0.403 nan 8.270 nan 0.000 0.498 59 L N 1.335 122.359 121.223 -0.331 0.000 2.395 59 L HA 0.175 4.520 4.340 0.008 0.000 0.269 59 L C -1.459 175.163 176.870 -0.415 0.000 1.133 59 L CA -2.037 52.580 54.840 -0.371 0.000 0.812 59 L CB 0.627 42.410 42.059 -0.459 0.000 1.125 59 L HN -0.246 nan 8.230 nan 0.000 0.452 60 P HA -0.217 nan 4.420 nan 0.000 0.215 60 P C 1.435 178.687 177.300 -0.080 0.000 1.157 60 P CA 1.589 64.616 63.100 -0.122 0.000 0.874 60 P CB -0.115 31.556 31.700 -0.048 0.000 0.790 61 W N -0.060 121.232 121.300 -0.013 0.000 2.342 61 W HA -0.073 4.591 4.660 0.006 0.000 0.297 61 W C 1.693 178.255 176.519 0.072 0.000 1.213 61 W CA 1.037 58.407 57.345 0.042 0.000 1.251 61 W CB -1.743 27.787 29.460 0.116 0.000 1.136 61 W HN -0.104 nan 8.180 nan 0.000 0.526 62 A N 1.680 124.111 122.820 -0.647 0.000 1.930 62 A HA -0.109 4.216 4.320 0.008 0.000 0.215 62 A C 2.140 179.585 177.584 -0.232 0.000 1.176 62 A CA 1.531 53.223 52.037 -0.574 0.000 0.632 62 A CB -0.690 17.673 19.000 -1.061 0.000 0.819 62 A HN 0.293 nan 8.150 nan 0.000 0.445 63 K N -0.100 120.165 120.400 -0.226 0.000 2.209 63 K HA -0.051 4.275 4.320 0.008 0.000 0.204 63 K C 1.955 178.525 176.600 -0.050 0.000 1.048 63 K CA 1.032 57.247 56.287 -0.119 0.000 0.940 63 K CB -0.230 32.202 32.500 -0.112 0.000 0.729 63 K HN 0.444 nan 8.250 nan 0.000 0.451 64 A N 1.131 123.944 122.820 -0.012 0.000 2.123 64 A HA 0.071 4.396 4.320 0.008 0.000 0.214 64 A C 0.882 178.494 177.584 0.046 0.000 1.152 64 A CA 0.085 52.140 52.037 0.029 0.000 0.728 64 A CB -0.203 18.835 19.000 0.062 0.000 0.814 64 A HN 0.103 nan 8.150 nan 0.000 0.464 65 L N -0.194 121.062 121.223 0.054 0.000 2.490 65 L HA 0.119 4.464 4.340 0.008 0.000 0.274 65 L C 1.481 178.364 176.870 0.022 0.000 1.201 65 L CA -0.009 54.863 54.840 0.054 0.000 0.869 65 L CB 0.428 42.526 42.059 0.065 0.000 1.123 65 L HN 0.320 nan 8.230 nan 0.000 0.484 66 R N 1.311 121.823 120.500 0.021 0.000 2.369 66 R HA 0.232 4.577 4.340 0.008 0.000 0.210 66 R C 0.256 176.557 176.300 0.002 0.000 0.881 66 R CA -0.153 55.954 56.100 0.012 0.000 1.031 66 R CB 0.741 31.052 30.300 0.018 0.000 1.184 66 R HN 0.489 nan 8.270 nan 0.000 0.581 67 R N 0.871 121.363 120.500 -0.013 0.000 2.564 67 R HA 0.448 4.793 4.340 0.008 0.000 0.284 67 R C -1.570 174.660 176.300 -0.117 0.000 1.031 67 R CA -0.437 55.633 56.100 -0.051 0.000 0.904 67 R CB 1.366 31.642 30.300 -0.039 0.000 1.199 67 R HN -0.065 nan 8.270 nan 0.000 0.443 68 I N 4.461 124.961 120.570 -0.117 0.000 2.436 68 I HA 0.351 4.526 4.170 0.008 0.000 0.289 68 I C -0.716 175.293 176.117 -0.181 0.000 1.010 68 I CA -1.118 60.087 61.300 -0.159 0.000 1.098 68 I CB 2.227 40.172 38.000 -0.091 0.000 1.266 68 I HN 0.261 nan 8.210 nan 0.000 0.434 69 V N 4.844 124.593 119.914 -0.274 0.000 2.357 69 V HA 0.385 4.510 4.120 0.008 0.000 0.284 69 V C -0.012 176.037 176.094 -0.075 0.000 1.018 69 V CA -0.362 61.824 62.300 -0.190 0.000 0.841 69 V CB 1.416 33.048 31.823 -0.318 0.000 0.991 69 V HN 0.777 nan 8.190 nan 0.000 0.437 70 S N 3.431 119.107 115.700 -0.040 0.000 2.532 70 S HA 0.643 5.118 4.470 0.008 0.000 0.301 70 S C 0.322 174.941 174.600 0.031 0.000 1.083 70 S CA -0.275 57.906 58.200 -0.032 0.000 1.025 70 S CB 1.733 64.882 63.200 -0.086 0.000 1.056 70 S HN 1.073 nan 8.310 nan 0.000 0.494 71 S N 2.957 118.692 115.700 0.059 0.000 2.587 71 S HA 0.408 4.883 4.470 0.008 0.000 0.260 71 S C 1.139 175.798 174.600 0.098 0.000 1.353 71 S CA -0.043 58.239 58.200 0.137 0.000 0.995 71 S CB 0.562 63.936 63.200 0.290 0.000 0.912 71 S HN 1.165 nan 8.310 nan 0.000 0.568 72 A N 0.140 123.029 122.820 0.115 0.000 2.238 72 A HA 0.200 4.525 4.320 0.008 0.000 0.208 72 A C 0.691 178.310 177.584 0.058 0.000 1.177 72 A CA -0.155 51.923 52.037 0.069 0.000 0.804 72 A CB -0.621 18.416 19.000 0.061 0.000 0.823 72 A HN 0.876 nan 8.150 nan 0.000 0.482 73 E N -0.115 120.143 120.200 0.097 0.000 2.338 73 E HA 0.188 4.543 4.350 0.008 0.000 0.272 73 E C 0.570 177.189 176.600 0.031 0.000 1.029 73 E CA -0.012 56.430 56.400 0.070 0.000 0.872 73 E CB 0.641 30.427 29.700 0.143 0.000 1.015 73 E HN 0.240 nan 8.360 nan 0.000 0.417 74 T N 3.282 117.845 114.554 0.015 0.000 2.665 74 T HA -0.260 4.095 4.350 0.008 0.000 0.268 74 T C 1.685 176.387 174.700 0.004 0.000 1.035 74 T CA 1.969 64.081 62.100 0.020 0.000 1.151 74 T CB -0.162 68.730 68.868 0.040 0.000 0.862 74 T HN 0.561 nan 8.240 nan 0.000 0.438 75 K N 1.676 122.061 120.400 -0.024 0.000 2.147 75 K HA 0.084 4.409 4.320 0.008 0.000 0.205 75 K C 2.496 179.048 176.600 -0.080 0.000 1.049 75 K CA 1.319 57.557 56.287 -0.082 0.000 0.936 75 K CB -0.356 31.989 32.500 -0.257 0.000 0.722 75 K HN 0.323 nan 8.250 nan 0.000 0.446 76 A N 1.866 124.641 122.820 -0.075 0.000 1.898 76 A HA 0.033 4.359 4.320 0.008 0.000 0.214 76 A C 2.190 179.720 177.584 -0.089 0.000 1.183 76 A CA 0.903 52.889 52.037 -0.085 0.000 0.622 76 A CB -0.467 18.470 19.000 -0.105 0.000 0.824 76 A HN 0.270 nan 8.150 nan 0.000 0.444 77 I N -0.223 120.291 120.570 -0.092 0.000 2.226 77 I HA -0.252 3.923 4.170 0.008 0.000 0.245 77 I C 2.466 178.448 176.117 -0.225 0.000 1.100 77 I CA 1.442 62.623 61.300 -0.198 0.000 1.374 77 I CB -0.437 37.475 38.000 -0.147 0.000 1.057 77 I HN 0.414 nan 8.210 nan 0.000 0.413 78 E N 0.394 120.565 120.200 -0.048 0.000 2.077 78 E HA -0.187 4.168 4.350 0.008 0.000 0.193 78 E C 2.180 178.797 176.600 0.029 0.000 0.989 78 E CA 1.894 58.321 56.400 0.045 0.000 0.800 78 E CB -0.153 29.583 29.700 0.060 0.000 0.746 78 E HN 0.502 nan 8.360 nan 0.000 0.452 79 T N 1.106 115.660 114.554 0.001 0.000 2.708 79 T HA -0.175 4.180 4.350 0.008 0.000 0.266 79 T C 2.034 176.731 174.700 -0.005 0.000 1.037 79 T CA 1.339 63.449 62.100 0.017 0.000 1.146 79 T CB -0.284 68.601 68.868 0.028 0.000 0.865 79 T HN 0.254 nan 8.240 nan 0.000 0.435 80 A N 1.358 124.135 122.820 -0.072 0.000 1.883 80 A HA -0.092 4.233 4.320 0.008 0.000 0.217 80 A C 1.156 178.718 177.584 -0.037 0.000 1.186 80 A CA 1.214 53.194 52.037 -0.095 0.000 0.624 80 A CB -1.046 17.842 19.000 -0.186 0.000 0.822 80 A HN 0.672 nan 8.150 nan 0.000 0.444 84 A N -0.214 122.611 122.820 0.009 0.000 2.307 84 A HA 0.131 4.456 4.320 0.008 0.000 0.218 84 A C 1.575 179.158 177.584 -0.002 0.000 1.228 84 A CA 0.184 52.224 52.037 0.006 0.000 0.857 84 A CB -0.151 18.872 19.000 0.039 0.000 0.897 84 A HN 0.360 nan 8.150 nan 0.000 0.495 85 E N -0.368 119.827 120.200 -0.009 0.000 2.118 85 E HA -0.142 4.213 4.350 0.008 0.000 0.195 85 E C 1.477 178.059 176.600 -0.030 0.000 0.992 85 E CA 1.753 58.144 56.400 -0.016 0.000 0.804 85 E CB -0.043 29.647 29.700 -0.016 0.000 0.741 85 E HN 0.567 nan 8.360 nan 0.000 0.458 86 T N 0.115 114.641 114.554 -0.046 0.000 2.953 86 T HA -0.084 4.271 4.350 0.008 0.000 0.247 86 T C 2.188 176.861 174.700 -0.045 0.000 1.029 86 T CA 1.110 63.179 62.100 -0.051 0.000 1.144 86 T CB -0.070 68.755 68.868 -0.073 0.000 0.870 86 T HN 0.216 nan 8.240 nan 0.000 0.446 87 S N 1.112 116.781 115.700 -0.050 0.000 2.382 87 S HA 0.098 4.574 4.470 0.008 0.000 0.228 87 S C 2.057 176.644 174.600 -0.021 0.000 1.027 87 S CA 1.236 59.413 58.200 -0.038 0.000 0.991 87 S CB -1.019 62.158 63.200 -0.039 0.000 0.823 87 S HN 0.808 nan 8.310 nan 0.000 0.469 88 G N 1.562 110.353 108.800 -0.015 0.000 2.203 88 G HA2 -0.103 3.862 3.960 0.008 0.000 0.263 88 G HA3 -0.103 3.862 3.960 0.008 0.000 0.263 88 G C 0.294 175.195 174.900 0.001 0.000 1.012 88 G CA 0.315 45.411 45.100 -0.005 0.000 0.749 88 G HN 1.411 nan 8.290 nan 0.000 0.512 89 A N -0.281 122.538 122.820 -0.000 0.000 2.555 89 A HA 0.609 4.934 4.320 0.008 0.000 0.233 89 A C 1.227 178.815 177.584 0.006 0.000 1.060 89 A CA 1.056 53.093 52.037 -0.000 0.000 0.759 89 A CB 0.217 19.214 19.000 -0.005 0.000 0.995 89 A HN 2.191 nan 8.150 nan 0.000 0.506 90 A N 1.817 124.638 122.820 0.001 0.000 2.440 90 A HA 0.525 4.850 4.320 0.008 0.000 0.251 90 A C 0.009 177.590 177.584 -0.005 0.000 1.089 90 A CA -0.047 51.993 52.037 0.005 0.000 0.779 90 A CB -0.153 18.848 19.000 0.002 0.000 1.022 90 A HN 0.724 nan 8.150 nan 0.000 0.492 91 I N 1.484 122.060 120.570 0.008 0.000 2.378 91 I HA 0.332 4.507 4.170 0.008 0.000 0.291 91 I C 0.201 176.310 176.117 -0.013 0.000 0.992 91 I CA -0.073 61.218 61.300 -0.015 0.000 1.154 91 I CB 1.717 39.710 38.000 -0.013 0.000 1.315 91 I HN 0.813 nan 8.210 nan 0.000 0.448 92 E N 6.688 126.869 120.200 -0.032 0.000 2.187 92 E HA 0.477 4.832 4.350 0.008 0.000 0.268 92 E C -1.321 175.273 176.600 -0.010 0.000 0.896 92 E CA -0.751 55.642 56.400 -0.012 0.000 0.766 92 E CB 1.472 31.165 29.700 -0.012 0.000 1.142 92 E HN 0.346 nan 8.360 nan 0.000 0.408 93 I N 5.213 125.789 120.570 0.010 0.000 2.336 93 I HA 0.322 4.497 4.170 0.008 0.000 0.292 93 I C -0.331 175.814 176.117 0.047 0.000 0.991 93 I CA -0.839 60.473 61.300 0.021 0.000 1.227 93 I CB 1.068 39.079 38.000 0.019 0.000 1.366 93 I HN 0.553 nan 8.210 nan 0.000 0.466 94 I N 5.803 126.415 120.570 0.070 0.000 2.448 94 I HA 0.169 4.344 4.170 0.008 0.000 0.281 94 I C 1.202 177.384 176.117 0.108 0.000 1.027 94 I CA -0.436 60.919 61.300 0.091 0.000 1.111 94 I CB 1.346 39.416 38.000 0.117 0.000 1.236 94 I HN 0.548 nan 8.210 nan 0.000 0.452 95 E N 5.788 126.050 120.200 0.103 0.000 2.130 95 E HA -0.136 4.219 4.350 0.008 0.000 0.196 95 E C 1.073 177.793 176.600 0.201 0.000 0.998 95 E CA 1.470 57.949 56.400 0.132 0.000 0.806 95 E CB 0.336 30.097 29.700 0.101 0.000 0.738 95 E HN 0.693 nan 8.360 nan 0.000 0.459 99 E N 1.100 121.154 120.200 -0.244 0.000 2.418 99 E HA 0.108 4.463 4.350 0.008 0.000 0.261 99 E C -0.323 176.246 176.600 -0.051 0.000 1.070 99 E CA -0.320 55.936 56.400 -0.239 0.000 0.931 99 E CB 0.349 29.772 29.700 -0.462 0.000 0.954 99 E HN 0.579 nan 8.360 nan 0.000 0.439 100 N N 2.984 121.625 118.700 -0.097 0.000 2.030 100 N HA -0.157 4.588 4.740 0.008 0.000 0.292 100 N C -0.873 174.525 175.510 -0.186 0.000 1.315 100 N CA 0.570 53.537 53.050 -0.139 0.000 0.810 100 N CB -0.021 38.236 38.487 -0.383 0.000 1.048 100 N HN 0.469 nan 8.380 nan 0.000 0.492 101 D N 1.126 121.493 120.400 -0.056 0.000 2.343 101 D HA 0.098 4.743 4.640 0.008 0.000 0.255 101 D C 0.621 176.742 176.300 -0.299 0.000 1.187 101 D CA -0.235 53.702 54.000 -0.105 0.000 0.875 101 D CB 0.489 41.302 40.800 0.020 0.000 1.136 101 D HN 0.539 nan 8.370 nan 0.000 0.469 102 R N 1.804 122.033 120.500 -0.452 0.000 2.559 102 R HA 0.117 4.462 4.340 0.008 0.000 0.448 102 R C 0.218 176.343 176.300 -0.291 0.000 0.953 102 R CA -0.290 55.289 56.100 -0.868 0.000 1.086 102 R CB -0.624 28.527 30.300 -1.914 0.000 1.491 102 R HN 0.298 nan 8.270 nan 0.000 0.597 103 S N -0.179 115.457 115.700 -0.108 0.000 2.461 103 S HA 0.026 4.502 4.470 0.008 0.000 0.228 103 S C 2.014 176.663 174.600 0.081 0.000 1.005 103 S CA 0.527 58.714 58.200 -0.022 0.000 0.942 103 S CB 0.338 63.507 63.200 -0.051 0.000 0.776 103 S HN 0.421 nan 8.310 nan 0.000 0.514 104 A N 1.387 124.302 122.820 0.158 0.000 2.070 104 A HA -0.011 4.314 4.320 0.008 0.000 0.220 104 A C 2.270 179.964 177.584 0.183 0.000 1.159 104 A CA 1.793 53.930 52.037 0.166 0.000 0.656 104 A CB -1.334 17.777 19.000 0.184 0.000 0.800 104 A HN 0.532 nan 8.150 nan 0.000 0.453 105 T N -1.614 113.133 114.554 0.322 0.000 3.023 105 T HA 0.366 4.721 4.350 0.008 0.000 0.266 105 T C 1.185 175.995 174.700 0.184 0.000 1.093 105 T CA 1.749 64.016 62.100 0.279 0.000 1.129 105 T CB -0.668 68.533 68.868 0.555 0.000 0.899 105 T HN 1.642 nan 8.240 nan 0.000 0.491 106 G N 0.794 109.696 108.800 0.170 0.000 2.598 106 G HA2 -0.232 3.733 3.960 0.008 0.000 0.244 106 G HA3 -0.232 3.733 3.960 0.008 0.000 0.244 106 G C -0.289 174.730 174.900 0.198 0.000 1.302 106 G CA -0.257 44.936 45.100 0.156 0.000 0.903 106 G HN 0.579 nan 8.290 nan 0.000 0.575 107 F N 0.734 120.730 119.950 0.076 0.000 2.495 107 F HA 0.647 5.179 4.527 0.008 0.000 0.365 107 F C 0.482 176.354 175.800 0.120 0.000 1.090 107 F CA -0.307 57.742 58.000 0.081 0.000 1.235 107 F CB 0.322 39.353 39.000 0.053 0.000 1.119 107 F HN 0.433 nan 8.300 nan 0.000 0.562 108 L N 8.502 129.282 121.223 -0.737 0.000 2.376 108 L HA 0.423 4.768 4.340 0.008 0.000 0.275 108 L C -2.172 174.195 176.870 -0.838 0.000 0.987 108 L CA -2.205 52.331 54.840 -0.506 0.000 0.828 108 L CB 1.956 44.015 42.059 0.001 0.000 1.249 108 L HN 0.521 nan 8.230 nan 0.000 0.409 109 P HA 0.149 nan 4.420 nan 0.000 0.269 109 P C -2.317 174.962 177.300 -0.036 0.000 1.215 109 P CA -1.303 61.690 63.100 -0.178 0.000 0.780 109 P CB 0.280 32.043 31.700 0.104 0.000 0.898 110 P HA -0.138 nan 4.420 nan 0.000 0.216 110 P C -1.287 176.100 177.300 0.145 0.000 1.154 110 P CA 2.531 65.689 63.100 0.097 0.000 0.865 110 P CB -1.695 30.049 31.700 0.073 0.000 0.789 111 P HA -0.145 nan 4.420 nan 0.000 0.216 111 P C 1.391 178.735 177.300 0.073 0.000 1.153 111 P CA 1.508 64.658 63.100 0.083 0.000 0.848 111 P CB -0.314 31.425 31.700 0.065 0.000 0.787 112 E N -1.479 118.764 120.200 0.071 0.000 2.072 112 E HA -0.128 4.227 4.350 0.008 0.000 0.190 112 E C 1.716 178.340 176.600 0.041 0.000 0.982 112 E CA 0.679 57.106 56.400 0.045 0.000 0.803 112 E CB -0.942 28.787 29.700 0.047 0.000 0.755 112 E HN 0.171 nan 8.360 nan 0.000 0.453 113 F N 2.122 122.062 119.950 -0.018 0.000 2.095 113 F HA -0.248 4.284 4.527 0.008 0.000 0.298 113 F C 1.954 177.778 175.800 0.040 0.000 1.104 113 F CA 1.488 59.503 58.000 0.026 0.000 1.232 113 F CB 0.066 39.070 39.000 0.008 0.000 0.987 113 F HN -0.083 nan 8.300 nan 0.000 0.475 114 E N 0.846 121.069 120.200 0.039 0.000 2.085 114 E HA -0.234 4.121 4.350 0.008 0.000 0.194 114 E C 2.118 178.647 176.600 -0.118 0.000 0.994 114 E CA 1.725 58.102 56.400 -0.039 0.000 0.801 114 E CB -0.460 29.292 29.700 0.085 0.000 0.743 114 E HN 0.524 nan 8.360 nan 0.000 0.453 115 K N 0.612 120.960 120.400 -0.087 0.000 2.097 115 K HA -0.009 4.316 4.320 0.008 0.000 0.205 115 K C 2.181 178.675 176.600 -0.177 0.000 1.050 115 K CA 1.077 57.322 56.287 -0.071 0.000 0.938 115 K CB -0.138 32.346 32.500 -0.026 0.000 0.718 115 K HN 0.058 nan 8.250 nan 0.000 0.442 116 A N 1.641 124.216 122.820 -0.408 0.000 1.902 116 A HA -0.133 4.192 4.320 0.008 0.000 0.217 116 A C 2.399 179.688 177.584 -0.492 0.000 1.181 116 A CA 1.876 53.364 52.037 -0.915 0.000 0.623 116 A CB -0.790 17.537 19.000 -1.121 0.000 0.818 116 A HN 0.321 nan 8.150 nan 0.000 0.443 117 A N 0.124 122.715 122.820 -0.380 0.000 1.877 117 A HA -0.202 4.123 4.320 0.008 0.000 0.216 117 A C 1.790 179.532 177.584 0.263 0.000 1.186 117 A CA 1.954 53.930 52.037 -0.101 0.000 0.620 117 A CB -0.712 18.072 19.000 -0.359 0.000 0.822 117 A HN 0.452 nan 8.150 nan 0.000 0.443 118 D N -1.439 119.041 120.400 0.134 0.000 2.116 118 D HA -0.208 4.437 4.640 0.008 0.000 0.193 118 D C 1.570 178.013 176.300 0.239 0.000 0.998 118 D CA 1.383 55.493 54.000 0.183 0.000 0.836 118 D CB -0.470 40.380 40.800 0.084 0.000 0.951 118 D HN 0.737 nan 8.370 nan 0.000 0.449 119 W N 0.467 121.777 121.300 0.016 0.000 2.355 119 W HA -0.224 4.440 4.660 0.008 0.000 0.309 119 W C 2.220 178.843 176.519 0.173 0.000 1.206 119 W CA 1.263 58.667 57.345 0.099 0.000 1.284 119 W CB -0.603 28.796 29.460 -0.102 0.000 1.145 119 W HN -0.036 nan 8.180 nan 0.000 0.502 120 F N -0.007 120.125 119.950 0.303 0.000 2.087 120 F HA -0.293 4.239 4.527 0.008 0.000 0.299 120 F C 1.906 177.680 175.800 -0.043 0.000 1.100 120 F CA 2.262 60.377 58.000 0.193 0.000 1.226 120 F CB -1.053 38.023 39.000 0.127 0.000 0.983 120 F HN -0.139 nan 8.300 nan 0.000 0.479 121 F N 0.288 120.262 119.950 0.040 0.000 2.206 121 F HA 0.035 4.566 4.527 0.008 0.000 0.298 121 F C 2.541 178.187 175.800 -0.256 0.000 1.090 121 F CA 1.071 58.983 58.000 -0.147 0.000 1.323 121 F CB -1.193 37.813 39.000 0.010 0.000 1.028 121 F HN 0.075 nan 8.300 nan 0.000 0.492 122 A N -1.567 121.180 122.820 -0.122 0.000 2.014 122 A HA -0.083 4.242 4.320 0.008 0.000 0.218 122 A C 0.668 177.774 177.584 -0.797 0.000 1.163 122 A CA 1.024 52.794 52.037 -0.444 0.000 0.652 122 A CB -0.595 18.090 19.000 -0.525 0.000 0.808 122 A HN 0.391 nan 8.150 nan 0.000 0.449 123 H N -0.863 117.883 119.070 -0.539 0.000 2.336 123 H HA 0.188 4.749 4.556 0.008 0.000 0.230 123 H C -2.084 172.989 175.328 -0.425 0.000 1.426 123 H CA -1.422 54.255 56.048 -0.618 0.000 1.359 123 H CB 0.549 29.561 29.762 -1.250 0.000 1.555 123 H HN 0.364 nan 8.280 nan 0.000 0.512 124 P HA -0.102 nan 4.420 nan 0.000 0.222 124 P C 0.834 178.041 177.300 -0.155 0.000 1.147 124 P CA 0.957 63.892 63.100 -0.276 0.000 0.790 124 P CB 0.516 32.073 31.700 -0.239 0.000 0.780 125 E N -0.447 119.695 120.200 -0.096 0.000 2.465 125 E HA 0.068 4.423 4.350 0.008 0.000 0.191 125 E C 0.115 176.726 176.600 0.018 0.000 1.053 125 E CA 0.073 56.451 56.400 -0.037 0.000 0.869 125 E CB 0.159 29.838 29.700 -0.034 0.000 0.977 125 E HN 0.469 nan 8.360 nan 0.000 0.483 126 E N -0.024 120.207 120.200 0.051 0.000 2.277 126 E HA 0.296 4.651 4.350 0.008 0.000 0.266 126 E C -1.072 175.717 176.600 0.314 0.000 0.901 126 E CA -0.617 55.889 56.400 0.176 0.000 0.782 126 E CB 2.082 31.918 29.700 0.227 0.000 1.228 126 E HN -0.147 nan 8.360 nan 0.000 0.424 127 S N 2.059 117.937 115.700 0.296 0.000 2.438 127 S HA 0.272 4.747 4.470 0.008 0.000 0.293 127 S C -0.917 173.820 174.600 0.229 0.000 1.141 127 S CA -0.627 57.754 58.200 0.300 0.000 1.080 127 S CB 0.082 63.387 63.200 0.175 0.000 0.978 127 S HN 0.456 nan 8.310 nan 0.000 0.479 128 F N 5.741 125.761 119.950 0.117 0.000 2.438 128 F HA 0.276 4.808 4.527 0.008 0.000 0.360 128 F C 1.106 176.586 175.800 -0.533 0.000 1.118 128 F CA 0.144 57.875 58.000 -0.448 0.000 1.164 128 F CB 0.197 38.840 39.000 -0.596 0.000 1.131 128 F HN 0.740 nan 8.300 nan 0.000 0.527 129 Q N 4.286 123.503 119.800 -0.972 0.000 2.461 129 Q HA -0.249 4.096 4.340 0.008 0.000 0.273 129 Q C 1.172 177.034 176.000 -0.230 0.000 1.163 129 Q CA 1.203 56.580 55.803 -0.711 0.000 0.929 129 Q CB -1.881 26.284 28.738 -0.955 0.000 1.334 129 Q HN 1.357 nan 8.270 nan 0.000 0.499 130 G N -2.196 106.555 108.800 -0.081 0.000 2.176 130 G HA2 -0.289 3.676 3.960 0.008 0.000 0.253 130 G HA3 -0.289 3.676 3.960 0.008 0.000 0.253 130 G C -0.101 174.965 174.900 0.276 0.000 0.979 130 G CA 0.133 45.283 45.100 0.084 0.000 0.641 130 G HN 0.213 nan 8.290 nan 0.000 0.530 131 W N 1.374 122.731 121.300 0.094 0.000 2.148 131 W HA 0.483 5.149 4.660 0.010 0.000 0.347 131 W C 0.997 177.621 176.519 0.175 0.000 1.288 131 W CA -0.796 56.639 57.345 0.149 0.000 1.252 131 W CB 0.151 29.756 29.460 0.241 0.000 1.156 131 W HN 0.342 nan 8.180 nan 0.000 0.580 132 E N 2.434 122.853 120.200 0.366 0.000 2.502 132 E HA -0.053 4.302 4.350 0.008 0.000 0.261 132 E C 0.236 177.095 176.600 0.433 0.000 0.974 132 E CA -0.110 56.474 56.400 0.307 0.000 0.936 132 E CB 0.443 30.280 29.700 0.227 0.000 0.926 132 E HN 0.213 nan 8.360 nan 0.000 0.459 133 R N 2.719 123.386 120.500 0.278 0.000 2.590 133 R HA 0.036 4.381 4.340 0.008 0.000 0.274 133 R C 0.988 177.317 176.300 0.048 0.000 1.061 133 R CA 0.284 56.491 56.100 0.178 0.000 1.081 133 R CB 0.619 30.971 30.300 0.088 0.000 0.984 133 R HN 0.694 nan 8.270 nan 0.000 0.448 134 A N 3.560 126.147 122.820 -0.388 0.000 1.940 134 A HA -0.210 4.115 4.320 0.008 0.000 0.219 134 A C 1.991 179.424 177.584 -0.252 0.000 1.176 134 A CA 1.400 53.017 52.037 -0.700 0.000 0.631 134 A CB -0.396 17.778 19.000 -1.377 0.000 0.814 134 A HN 0.760 nan 8.150 nan 0.000 0.446 135 I N 0.186 120.649 120.570 -0.179 0.000 2.286 135 I HA -0.218 3.957 4.170 0.008 0.000 0.248 135 I C 1.521 177.612 176.117 -0.044 0.000 1.115 135 I CA 1.915 63.160 61.300 -0.093 0.000 1.392 135 I CB -0.246 37.711 38.000 -0.072 0.000 1.065 135 I HN 0.273 nan 8.210 nan 0.000 0.418 136 D N 0.423 120.816 120.400 -0.012 0.000 2.123 136 D HA -0.047 4.598 4.640 0.008 0.000 0.200 136 D C 2.270 178.583 176.300 0.023 0.000 0.976 136 D CA 1.431 55.441 54.000 0.018 0.000 0.831 136 D CB -0.381 40.450 40.800 0.051 0.000 0.974 136 D HN 0.420 nan 8.370 nan 0.000 0.469 137 A N 0.876 123.728 122.820 0.052 0.000 1.933 137 A HA -0.248 4.077 4.320 0.008 0.000 0.218 137 A C 2.131 179.721 177.584 0.010 0.000 1.175 137 A CA 1.803 53.871 52.037 0.053 0.000 0.628 137 A CB -0.692 18.405 19.000 0.161 0.000 0.814 137 A HN 0.246 nan 8.150 nan 0.000 0.444 138 Q N -0.592 119.206 119.800 -0.003 0.000 2.050 138 Q HA -0.128 4.217 4.340 0.008 0.000 0.202 138 Q C 2.245 178.206 176.000 -0.065 0.000 0.980 138 Q CA 1.583 57.369 55.803 -0.027 0.000 0.840 138 Q CB -0.359 28.361 28.738 -0.030 0.000 0.898 138 Q HN 0.599 nan 8.270 nan 0.000 0.424 139 A N 1.346 124.132 122.820 -0.056 0.000 1.908 139 A HA -0.259 4.066 4.320 0.008 0.000 0.218 139 A C 2.109 179.658 177.584 -0.059 0.000 1.181 139 A CA 1.747 53.744 52.037 -0.067 0.000 0.627 139 A CB -0.738 18.239 19.000 -0.038 0.000 0.818 139 A HN 0.467 nan 8.150 nan 0.000 0.445 140 R N -0.839 119.637 120.500 -0.039 0.000 2.070 140 R HA -0.135 4.210 4.340 0.008 0.000 0.233 140 R C 2.004 178.274 176.300 -0.049 0.000 1.137 140 R CA 1.910 57.987 56.100 -0.038 0.000 0.945 140 R CB -0.441 29.830 30.300 -0.049 0.000 0.845 140 R HN 0.422 nan 8.270 nan 0.000 0.430 141 I N 0.551 121.086 120.570 -0.058 0.000 2.315 141 I HA -0.187 3.988 4.170 0.008 0.000 0.248 141 I C 1.927 178.006 176.117 -0.063 0.000 1.117 141 I CA 1.096 62.365 61.300 -0.051 0.000 1.404 141 I CB -0.038 37.941 38.000 -0.034 0.000 1.071 141 I HN 0.033 nan 8.210 nan 0.000 0.419 142 V N 0.660 120.518 119.914 -0.093 0.000 2.295 142 V HA -0.297 3.828 4.120 0.008 0.000 0.246 142 V C 2.494 178.591 176.094 0.005 0.000 1.049 142 V CA 2.196 64.436 62.300 -0.100 0.000 1.024 142 V CB -0.812 30.750 31.823 -0.435 0.000 0.648 142 V HN 0.557 nan 8.190 nan 0.000 0.447 143 E N 0.305 120.486 120.200 -0.032 0.000 2.085 143 E HA -0.243 4.112 4.350 0.008 0.000 0.194 143 E C 2.178 178.804 176.600 0.044 0.000 0.994 143 E CA 1.507 57.915 56.400 0.013 0.000 0.801 143 E CB -0.186 29.513 29.700 -0.001 0.000 0.743 143 E HN 0.565 nan 8.360 nan 0.000 0.453 144 A N 0.518 123.352 122.820 0.024 0.000 1.873 144 A HA -0.093 4.232 4.320 0.008 0.000 0.215 144 A C 2.405 180.013 177.584 0.040 0.000 1.186 144 A CA 1.304 53.367 52.037 0.042 0.000 0.616 144 A CB -0.582 18.440 19.000 0.037 0.000 0.823 144 A HN 0.221 nan 8.150 nan 0.000 0.442 145 V N 0.402 120.277 119.914 -0.064 0.000 2.358 145 V HA -0.261 3.864 4.120 0.008 0.000 0.246 145 V C 2.536 178.586 176.094 -0.074 0.000 1.047 145 V CA 2.350 64.492 62.300 -0.263 0.000 1.035 145 V CB -0.660 30.773 31.823 -0.650 0.000 0.658 145 V HN 0.698 nan 8.190 nan 0.000 0.452 146 K N 0.424 120.910 120.400 0.143 0.000 2.032 146 K HA -0.215 4.110 4.320 0.008 0.000 0.209 146 K C 2.201 178.910 176.600 0.182 0.000 1.048 146 K CA 1.729 58.203 56.287 0.311 0.000 0.927 146 K CB -0.377 32.315 32.500 0.320 0.000 0.712 146 K HN 0.412 nan 8.250 nan 0.000 0.441 147 A N 0.665 123.566 122.820 0.134 0.000 1.883 147 A HA -0.128 4.198 4.320 0.008 0.000 0.217 147 A C 2.266 179.930 177.584 0.133 0.000 1.186 147 A CA 1.818 53.925 52.037 0.117 0.000 0.624 147 A CB -0.719 18.338 19.000 0.095 0.000 0.822 147 A HN 0.195 nan 8.150 nan 0.000 0.444 148 V N 0.085 120.094 119.914 0.159 0.000 2.295 148 V HA -0.250 3.875 4.120 0.008 0.000 0.246 148 V C 2.558 178.762 176.094 0.184 0.000 1.049 148 V CA 1.976 64.388 62.300 0.186 0.000 1.024 148 V CB -0.742 31.260 31.823 0.299 0.000 0.648 148 V HN 0.567 nan 8.190 nan 0.000 0.447 149 L N -0.355 120.978 121.223 0.184 0.000 2.141 149 L HA -0.149 4.196 4.340 0.008 0.000 0.209 149 L C 2.338 179.326 176.870 0.197 0.000 1.094 149 L CA 1.280 56.219 54.840 0.166 0.000 0.763 149 L CB -0.735 41.390 42.059 0.110 0.000 0.908 149 L HN 0.333 nan 8.230 nan 0.000 0.437 150 D N 0.642 121.146 120.400 0.173 0.000 2.149 150 D HA -0.181 4.464 4.640 0.008 0.000 0.198 150 D C 1.938 178.315 176.300 0.128 0.000 0.990 150 D CA 1.217 55.305 54.000 0.146 0.000 0.839 150 D CB -0.031 40.844 40.800 0.125 0.000 0.948 150 D HN 0.449 nan 8.370 nan 0.000 0.460 151 R N -0.142 120.437 120.500 0.132 0.000 2.388 151 R HA 0.117 4.462 4.340 0.008 0.000 0.247 151 R C 0.308 176.682 176.300 0.122 0.000 0.931 151 R CA -0.430 55.733 56.100 0.105 0.000 1.082 151 R CB -0.366 29.986 30.300 0.086 0.000 1.135 151 R HN 0.071 nan 8.270 nan 0.000 0.525 152 H N 1.222 120.319 119.070 0.045 0.000 2.582 152 H HA 0.119 4.679 4.556 0.006 0.000 0.345 152 H C -0.842 174.498 175.328 0.019 0.000 1.104 152 H CA -0.508 55.556 56.048 0.026 0.000 1.390 152 H CB 1.105 30.886 29.762 0.031 0.000 1.461 152 H HN 0.068 nan 8.280 nan 0.000 0.551 153 D N 3.453 123.529 120.400 -0.541 0.000 2.336 153 D HA 0.112 4.757 4.640 0.008 0.000 0.249 153 D C 0.763 176.593 176.300 -0.784 0.000 1.213 153 D CA 0.270 53.986 54.000 -0.473 0.000 0.870 153 D CB 0.646 41.281 40.800 -0.275 0.000 1.076 153 D HN 0.729 nan 8.370 nan 0.000 0.483 154 A N 4.948 127.540 122.820 -0.379 0.000 2.131 154 A HA -0.186 4.139 4.320 0.008 0.000 0.220 154 A C 1.965 179.496 177.584 -0.088 0.000 1.158 154 A CA 1.037 52.977 52.037 -0.162 0.000 0.665 154 A CB -0.178 18.811 19.000 -0.018 0.000 0.795 154 A HN 0.658 nan 8.150 nan 0.000 0.460 155 R N -0.334 120.092 120.500 -0.122 0.000 2.236 155 R HA 0.021 4.366 4.340 0.008 0.000 0.208 155 R C -0.109 176.177 176.300 -0.023 0.000 1.036 155 R CA 0.516 56.586 56.100 -0.050 0.000 1.001 155 R CB 0.068 30.339 30.300 -0.048 0.000 0.896 155 R HN 0.550 nan 8.270 nan 0.000 0.464 156 Q N 1.373 121.143 119.800 -0.050 0.000 2.372 156 Q HA 0.308 4.653 4.340 0.008 0.000 0.259 156 Q C -2.528 173.561 176.000 0.148 0.000 0.993 156 Q CA -2.385 53.435 55.803 0.030 0.000 0.854 156 Q CB 1.513 30.255 28.738 0.006 0.000 1.231 156 Q HN -0.087 nan 8.270 nan 0.000 0.462 157 P HA 0.115 nan 4.420 nan 0.000 0.265 157 P C -0.485 176.842 177.300 0.046 0.000 1.193 157 P CA 0.283 63.438 63.100 0.091 0.000 0.765 157 P CB 0.588 32.338 31.700 0.084 0.000 0.823 158 I N 1.623 122.163 120.570 -0.049 0.000 2.647 158 I HA 0.734 4.909 4.170 0.008 0.000 0.295 158 I C -1.309 174.657 176.117 -0.251 0.000 1.078 158 I CA -0.917 60.257 61.300 -0.210 0.000 1.048 158 I CB 1.826 39.547 38.000 -0.464 0.000 1.239 158 I HN 0.342 nan 8.210 nan 0.000 0.421 159 A N 6.086 128.724 122.820 -0.303 0.000 2.435 159 A HA 0.774 5.099 4.320 0.008 0.000 0.304 159 A C -1.724 175.596 177.584 -0.440 0.000 1.064 159 A CA -0.379 51.508 52.037 -0.250 0.000 0.727 159 A CB 0.990 19.951 19.000 -0.065 0.000 1.284 159 A HN 0.561 nan 8.150 nan 0.000 0.415 160 F N 1.025 120.870 119.950 -0.175 0.000 2.421 160 F HA 0.576 5.111 4.527 0.013 0.000 0.337 160 F C 0.144 175.693 175.800 -0.419 0.000 1.105 160 F CA -0.510 57.352 58.000 -0.229 0.000 1.049 160 F CB 2.220 41.135 39.000 -0.142 0.000 1.139 160 F HN 0.257 nan 8.300 nan 0.000 0.479 161 V N 2.536 122.333 119.914 -0.195 0.000 2.444 161 V HA 0.886 5.011 4.120 0.008 0.000 0.294 161 V C 0.075 175.999 176.094 -0.283 0.000 1.022 161 V CA -0.133 62.011 62.300 -0.260 0.000 0.850 161 V CB 0.978 32.714 31.823 -0.145 0.000 0.992 161 V HN 1.012 nan 8.190 nan 0.000 0.426 162 G N 3.779 112.346 108.800 -0.388 0.000 2.929 162 G HA2 0.367 4.332 3.960 0.008 0.000 0.123 162 G HA3 0.367 4.332 3.960 0.008 0.000 0.123 162 G C -1.042 173.603 174.900 -0.426 0.000 1.212 162 G CA -0.369 44.484 45.100 -0.411 0.000 1.238 162 G HN 0.555 nan 8.290 nan 0.000 0.617 163 H N -0.212 119.025 119.070 0.279 0.000 2.747 163 H HA 0.484 5.045 4.556 0.008 0.000 0.371 163 H C 1.169 176.666 175.328 0.282 0.000 1.161 163 H CA -0.007 56.191 56.048 0.251 0.000 1.167 163 H CB 1.921 31.816 29.762 0.222 0.000 1.732 163 H HN 0.707 nan 8.280 nan 0.000 0.544 164 G N 0.971 109.898 108.800 0.213 0.000 2.408 164 G HA2 -0.187 3.778 3.960 0.008 0.000 0.217 164 G HA3 -0.187 3.778 3.960 0.008 0.000 0.217 164 G C 1.519 176.527 174.900 0.180 0.000 1.150 164 G CA 0.787 45.930 45.100 0.072 0.000 0.776 164 G HN 0.646 nan 8.290 nan 0.000 0.542 165 G N 0.913 109.844 108.800 0.218 0.000 2.464 165 G HA2 -0.141 3.824 3.960 0.008 0.000 0.214 165 G HA3 -0.141 3.824 3.960 0.008 0.000 0.214 165 G C 1.952 177.022 174.900 0.283 0.000 1.218 165 G CA 2.186 47.444 45.100 0.264 0.000 0.794 165 G HN 0.673 nan 8.290 nan 0.000 0.542 166 V N -0.179 119.865 119.914 0.217 0.000 2.515 166 V HA 0.068 4.194 4.120 0.008 0.000 0.250 166 V C 2.795 178.962 176.094 0.121 0.000 1.058 166 V CA 1.835 64.238 62.300 0.170 0.000 1.064 166 V CB -1.369 30.536 31.823 0.137 0.000 0.675 166 V HN 0.321 nan 8.190 nan 0.000 0.461 167 G N 0.361 109.265 108.800 0.175 0.000 2.418 167 G HA2 -0.223 3.742 3.960 0.008 0.000 0.217 167 G HA3 -0.223 3.742 3.960 0.008 0.000 0.217 167 G C 1.573 176.598 174.900 0.209 0.000 1.158 167 G CA 1.591 46.661 45.100 -0.049 0.000 0.771 167 G HN 0.487 nan 8.290 nan 0.000 0.545 168 T N 1.339 116.104 114.554 0.352 0.000 2.746 168 T HA -0.035 4.320 4.350 0.008 0.000 0.267 168 T C 2.434 177.247 174.700 0.187 0.000 1.039 168 T CA 0.949 63.239 62.100 0.317 0.000 1.142 168 T CB -0.196 68.858 68.868 0.311 0.000 0.866 168 T HN 0.163 nan 8.240 nan 0.000 0.444 169 L N 0.302 121.657 121.223 0.221 0.000 2.046 169 L HA -0.048 4.297 4.340 0.008 0.000 0.208 169 L C 2.444 179.335 176.870 0.036 0.000 1.077 169 L CA 0.719 55.645 54.840 0.144 0.000 0.747 169 L CB -0.585 41.553 42.059 0.133 0.000 0.896 169 L HN 0.217 nan 8.230 nan 0.000 0.432 170 L N 0.340 121.548 121.223 -0.026 0.000 2.012 170 L HA -0.247 4.098 4.340 0.008 0.000 0.210 170 L C 2.582 179.389 176.870 -0.106 0.000 1.073 170 L CA 1.879 56.669 54.840 -0.083 0.000 0.748 170 L CB -0.556 41.362 42.059 -0.235 0.000 0.891 170 L HN 0.111 nan 8.230 nan 0.000 0.431 171 K N -1.310 118.949 120.400 -0.235 0.000 2.063 171 K HA -0.214 4.111 4.320 0.008 0.000 0.208 171 K C 2.158 178.581 176.600 -0.294 0.000 1.048 171 K CA 1.942 57.912 56.287 -0.528 0.000 0.928 171 K CB -0.367 31.621 32.500 -0.852 0.000 0.713 171 K HN 0.533 nan 8.250 nan 0.000 0.442 172 C N -0.178 119.035 119.300 -0.146 0.000 2.413 172 C HA -0.129 4.336 4.460 0.008 0.000 0.276 172 C C 2.604 177.542 174.990 -0.087 0.000 1.236 172 C CA 1.335 60.297 59.018 -0.094 0.000 1.735 172 C CB -1.199 26.528 27.740 -0.021 0.000 2.031 172 C HN 0.650 nan 8.230 nan 0.000 0.474 173 H N 0.696 119.688 119.070 -0.130 0.000 2.319 173 H HA -0.110 4.451 4.556 0.009 0.000 0.299 173 H C 1.921 177.150 175.328 -0.164 0.000 1.092 173 H CA 2.103 58.067 56.048 -0.141 0.000 1.302 173 H CB -0.347 29.332 29.762 -0.138 0.000 1.373 173 H HN 0.453 nan 8.280 nan 0.000 0.497 174 I N 0.457 120.918 120.570 -0.180 0.000 2.208 174 I HA -0.228 3.947 4.170 0.008 0.000 0.245 174 I C 1.938 177.927 176.117 -0.213 0.000 1.097 174 I CA 1.833 63.020 61.300 -0.188 0.000 1.363 174 I CB -0.288 37.656 38.000 -0.095 0.000 1.051 174 I HN 0.443 nan 8.210 nan 0.000 0.413 175 E N 0.445 120.522 120.200 -0.204 0.000 2.482 175 E HA 0.027 4.382 4.350 0.008 0.000 0.196 175 E C 1.308 177.809 176.600 -0.165 0.000 1.047 175 E CA 0.496 56.794 56.400 -0.169 0.000 0.869 175 E CB 0.089 29.684 29.700 -0.175 0.000 0.836 175 E HN 0.600 nan 8.360 nan 0.000 0.520 176 G N 2.654 111.327 108.800 -0.212 0.000 2.198 176 G HA2 -0.348 3.617 3.960 0.008 0.000 0.260 176 G HA3 -0.348 3.617 3.960 0.008 0.000 0.260 176 G C 0.134 174.952 174.900 -0.136 0.000 1.025 176 G CA 0.725 45.709 45.100 -0.193 0.000 0.769 176 G HN 0.353 nan 8.290 nan 0.000 0.507 177 R N -0.417 120.008 120.500 -0.125 0.000 2.720 177 R HA 0.734 5.079 4.340 0.008 0.000 0.272 177 R C 0.753 177.005 176.300 -0.081 0.000 0.991 177 R CA -0.403 55.638 56.100 -0.097 0.000 1.010 177 R CB 0.948 31.191 30.300 -0.095 0.000 1.141 177 R HN 0.508 nan 8.270 nan 0.000 0.494 178 G N 1.428 110.186 108.800 -0.071 0.000 2.636 178 G HA2 0.210 4.175 3.960 0.008 0.000 0.246 178 G HA3 0.210 4.175 3.960 0.008 0.000 0.246 178 G C 0.130 175.003 174.900 -0.045 0.000 1.216 178 G CA -0.972 44.092 45.100 -0.061 0.000 0.854 178 G HN 0.545 nan 8.290 nan 0.000 0.572 179 I N 1.294 121.846 120.570 -0.030 0.000 2.662 179 I HA 0.171 4.346 4.170 0.008 0.000 0.285 179 I C 0.816 176.954 176.117 0.035 0.000 1.161 179 I CA 0.756 62.071 61.300 0.024 0.000 1.415 179 I CB 0.305 38.307 38.000 0.003 0.000 1.385 179 I HN 0.508 nan 8.210 nan 0.000 0.552 180 S N 6.630 122.356 115.700 0.044 0.000 2.550 180 S HA 0.519 4.995 4.470 0.008 0.000 0.270 180 S C -0.575 173.840 174.600 -0.309 0.000 1.145 180 S CA -1.154 57.012 58.200 -0.057 0.000 0.852 180 S CB 1.916 65.060 63.200 -0.093 0.000 1.119 180 S HN 0.648 nan 8.310 nan 0.000 0.465 181 R N 1.362 121.529 120.500 -0.555 0.000 2.679 181 R HA 0.536 4.881 4.340 0.008 0.000 0.269 181 R C 0.224 176.237 176.300 -0.478 0.000 1.076 181 R CA 1.036 56.537 56.100 -0.998 0.000 1.160 181 R CB 0.257 30.110 30.300 -0.746 0.000 1.054 181 R HN 1.161 nan 8.270 nan 0.000 0.507 186 P HA 0.343 nan 4.420 nan 0.000 0.272 186 P C -0.829 176.409 177.300 -0.103 0.000 1.230 186 P CA -0.173 62.865 63.100 -0.104 0.000 0.788 186 P CB 0.319 32.001 31.700 -0.029 0.000 0.949 187 A N 1.064 123.850 122.820 -0.056 0.000 2.540 187 A HA 0.432 4.758 4.320 0.008 0.000 0.239 187 A C 1.387 178.952 177.584 -0.032 0.000 1.061 187 A CA 0.736 52.749 52.037 -0.041 0.000 0.758 187 A CB -1.101 17.890 19.000 -0.015 0.000 0.991 187 A HN 0.951 nan 8.150 nan 0.000 0.502 188 G N 0.878 109.658 108.800 -0.033 0.000 2.218 188 G HA2 0.260 4.225 3.960 0.008 0.000 0.216 188 G HA3 0.260 4.225 3.960 0.008 0.000 0.216 188 G C 1.699 176.578 174.900 -0.036 0.000 0.994 188 G CA 0.624 45.714 45.100 -0.016 0.000 0.637 188 G HN 3.018 nan 8.290 nan 0.000 0.505 189 G N -0.256 108.488 108.800 -0.093 0.000 2.641 189 G HA2 0.384 4.349 3.960 0.008 0.000 0.254 189 G HA3 0.384 4.349 3.960 0.008 0.000 0.254 189 G C 1.764 176.621 174.900 -0.072 0.000 1.315 189 G CA 1.752 46.759 45.100 -0.154 0.000 0.907 189 G HN 2.486 nan 8.290 nan 0.000 0.572 190 G N -1.222 107.542 108.800 -0.060 0.000 2.295 190 G HA2 -0.185 3.781 3.960 0.008 0.000 0.287 190 G HA3 -0.185 3.781 3.960 0.008 0.000 0.287 190 G C 0.132 175.068 174.900 0.059 0.000 1.055 190 G CA 1.076 46.191 45.100 0.025 0.000 0.922 190 G HN 1.293 nan 8.290 nan 0.000 0.503 191 N N -0.646 118.090 118.700 0.061 0.000 2.384 191 N HA 0.800 5.545 4.740 0.008 0.000 0.301 191 N C -0.001 175.713 175.510 0.340 0.000 1.133 191 N CA -0.295 52.864 53.050 0.181 0.000 0.853 191 N CB 2.079 40.652 38.487 0.144 0.000 1.241 191 N HN 0.618 nan 8.380 nan 0.000 0.502 192 L N -1.310 120.071 121.223 0.264 0.000 2.376 192 L HA 0.844 5.189 4.340 0.008 0.000 0.258 192 L C -0.920 175.865 176.870 -0.141 0.000 1.013 192 L CA -1.044 53.807 54.840 0.018 0.000 0.822 192 L CB 1.283 43.102 42.059 -0.400 0.000 1.388 192 L HN 0.481 nan 8.230 nan 0.000 0.413 193 F N -1.455 118.238 119.950 -0.427 0.000 2.613 193 F HA 0.849 5.382 4.527 0.011 0.000 0.314 193 F C -0.555 175.049 175.800 -0.325 0.000 1.075 193 F CA -1.055 56.640 58.000 -0.509 0.000 0.945 193 F CB 1.745 40.323 39.000 -0.704 0.000 1.310 193 F HN 0.814 nan 8.300 nan 0.000 0.467 194 R N 2.164 122.628 120.500 -0.060 0.000 2.589 194 R HA 0.723 5.068 4.340 0.008 0.000 0.293 194 R C -1.854 174.647 176.300 0.334 0.000 0.963 194 R CA -0.720 55.372 56.100 -0.014 0.000 0.905 194 R CB 1.573 31.858 30.300 -0.024 0.000 1.144 194 R HN 0.831 nan 8.270 nan 0.000 0.459 195 F N 0.123 120.161 119.950 0.146 0.000 2.599 195 F HA 0.458 4.990 4.527 0.008 0.000 0.311 195 F C -0.626 175.217 175.800 0.072 0.000 1.076 195 F CA -1.190 56.916 58.000 0.177 0.000 0.937 195 F CB 1.679 40.803 39.000 0.207 0.000 1.282 195 F HN 0.355 nan 8.300 nan 0.000 0.460 196 S N 2.575 118.312 115.700 0.062 0.000 2.488 196 S HA 0.299 4.774 4.470 0.008 0.000 0.278 196 S C 1.020 175.606 174.600 -0.023 0.000 1.259 196 S CA -0.557 57.440 58.200 -0.339 0.000 1.061 196 S CB -0.041 63.019 63.200 -0.233 0.000 0.910 196 S HN 0.702 nan 8.310 nan 0.000 0.491 197 I N 4.965 125.440 120.570 -0.157 0.000 2.202 197 I HA -0.139 4.036 4.170 0.008 0.000 0.242 197 I C 2.720 178.924 176.117 0.145 0.000 1.091 197 I CA 1.366 62.682 61.300 0.027 0.000 1.368 197 I CB -0.744 37.236 38.000 -0.033 0.000 1.058 197 I HN 0.812 nan 8.210 nan 0.000 0.410 198 A N 0.608 123.462 122.820 0.056 0.000 1.883 198 A HA -0.225 4.100 4.320 0.008 0.000 0.217 198 A C 2.231 179.878 177.584 0.106 0.000 1.186 198 A CA 1.739 53.822 52.037 0.076 0.000 0.624 198 A CB -0.479 18.540 19.000 0.032 0.000 0.822 198 A HN 0.354 nan 8.150 nan 0.000 0.444 199 E N -1.067 119.192 120.200 0.099 0.000 2.150 199 E HA -0.133 4.222 4.350 0.008 0.000 0.193 199 E C 1.693 178.374 176.600 0.135 0.000 0.985 199 E CA 0.815 57.270 56.400 0.093 0.000 0.814 199 E CB -0.542 29.202 29.700 0.073 0.000 0.752 199 E HN 0.692 nan 8.360 nan 0.000 0.466 200 F N 2.083 122.096 119.950 0.105 0.000 2.120 200 F HA -0.223 4.310 4.527 0.010 0.000 0.300 200 F C 1.615 177.481 175.800 0.110 0.000 1.095 200 F CA 1.274 59.355 58.000 0.135 0.000 1.249 200 F CB -0.492 38.657 39.000 0.249 0.000 0.995 200 F HN -0.070 nan 8.300 nan 0.000 0.480 204 A N 0.046 122.785 122.820 -0.135 0.000 2.584 204 A HA 0.562 4.887 4.320 0.008 0.000 0.239 204 A C 0.691 178.229 177.584 -0.077 0.000 1.043 204 A CA 1.299 53.258 52.037 -0.131 0.000 0.756 204 A CB -0.499 18.432 19.000 -0.116 0.000 0.963 204 A HN 2.629 nan 8.150 nan 0.000 0.511 209 C N 1.078 120.374 119.300 -0.006 0.000 2.705 209 C HA 0.639 5.104 4.460 0.008 0.000 0.382 209 C C 0.519 175.435 174.990 -0.122 0.000 1.322 209 C CA -0.451 58.553 59.018 -0.024 0.000 2.290 209 C CB -1.037 26.723 27.740 0.034 0.000 2.650 209 C HN 0.875 nan 8.230 nan 0.000 0.695 210 D N 0.153 120.513 120.400 -0.067 0.000 2.400 210 D HA 0.145 4.790 4.640 0.008 0.000 0.238 210 D C -0.179 176.100 176.300 -0.034 0.000 1.157 210 D CA 0.369 54.336 54.000 -0.054 0.000 0.889 210 D CB 0.217 41.038 40.800 0.034 0.000 1.199 210 D HN 0.743 nan 8.370 nan 0.000 0.436 211 W N 0.636 121.932 121.300 -0.006 0.000 2.295 211 W HA 0.198 4.862 4.660 0.007 0.000 0.335 211 W C 1.071 177.588 176.519 -0.003 0.000 1.351 211 W CA 0.214 57.573 57.345 0.022 0.000 1.273 211 W CB 0.400 29.876 29.460 0.026 0.000 1.214 211 W HN 0.029 nan 8.180 nan 0.000 0.563 212 T N 2.241 116.920 114.554 0.208 0.000 2.909 212 T HA 0.660 5.015 4.350 0.008 0.000 0.299 212 T C 0.019 174.786 174.700 0.112 0.000 1.073 212 T CA -0.529 61.647 62.100 0.127 0.000 0.999 212 T CB 0.750 69.672 68.868 0.089 0.000 1.098 212 T HN 0.554 nan 8.240 nan 0.000 0.477 216 T N -2.457 112.272 114.554 0.292 0.000 3.044 216 T HA 0.235 4.590 4.350 0.008 0.000 0.260 216 T C -0.073 174.819 174.700 0.320 0.000 1.019 216 T CA -0.352 61.896 62.100 0.245 0.000 0.921 216 T CB -0.433 68.544 68.868 0.181 0.000 1.053 216 T HN 0.157 nan 8.240 nan 0.000 0.533 217 W N 2.728 124.158 121.300 0.216 0.000 2.304 217 W HA 0.426 5.090 4.660 0.007 0.000 0.313 217 W C 0.569 177.227 176.519 0.231 0.000 1.323 217 W CA -0.404 57.019 57.345 0.130 0.000 1.223 217 W CB 1.015 30.415 29.460 -0.100 0.000 1.237 217 W HN -0.030 nan 8.180 nan 0.000 0.535 218 Q N 4.037 123.585 119.800 -0.420 0.000 2.220 218 Q HA 0.254 4.599 4.340 0.008 0.000 0.205 218 Q C 0.949 176.548 176.000 -0.668 0.000 0.865 218 Q CA 0.235 55.831 55.803 -0.344 0.000 0.960 218 Q CB 0.429 29.057 28.738 -0.183 0.000 1.097 218 Q HN 0.679 nan 8.270 nan 0.000 0.493 219 G N 0.000 107.813 108.800 -1.646 0.000 5.446 219 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 219 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 219 G CA 0.000 44.128 45.100 -1.620 0.000 0.502 219 G HN 0.000 nan 8.290 nan 0.000 0.925