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 1kxc_1_A DATA FIRST_RESID 107 DATA SEQUENCE ALKLEADRLF DVKNEDGDVI GHALAMEGKV MKPLHVKGTI DHPVLSKLKF DATA SEQUENCE TKSSAYDMEF AQLPVNMRSE AFTYTSEHPE GFYKWHHGAV QYSGGRFTIP DATA SEQUENCE RGVGGRGDSG RPIMDNSGRV VAIVLGGADE GTRTALSVVT WNSKGKTIKT DATA SEQUENCE TPEGTEEW 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 107 A HA 0.000 nan 4.320 nan 0.000 0.244 107 A C 0.000 177.583 177.584 -0.002 0.000 1.274 107 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 107 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 108 L N 1.657 122.879 121.223 -0.003 0.000 2.331 108 L HA 0.329 4.669 4.340 0.001 0.000 0.278 108 L C 1.078 177.946 176.870 -0.004 0.000 1.106 108 L CA -0.330 54.508 54.840 -0.004 0.000 0.824 108 L CB 1.121 43.177 42.059 -0.004 0.000 1.142 108 L HN 0.539 nan 8.230 nan 0.000 0.443 109 K N 5.297 125.694 120.400 -0.004 0.000 2.278 109 K HA 0.251 4.571 4.320 0.001 0.000 0.237 109 K C -0.791 175.804 176.600 -0.008 0.000 1.229 109 K CA -0.147 56.137 56.287 -0.004 0.000 1.155 109 K CB -0.154 32.345 32.500 -0.002 0.000 1.590 109 K HN 0.554 nan 8.250 nan 0.000 0.290 110 L N 3.485 124.702 121.223 -0.011 0.000 2.255 110 L HA 0.256 4.596 4.340 0.001 0.000 0.289 110 L C -0.392 176.463 176.870 -0.025 0.000 1.046 110 L CA -0.139 54.692 54.840 -0.016 0.000 0.816 110 L CB 0.953 43.005 42.059 -0.012 0.000 1.197 110 L HN 0.446 nan 8.230 nan 0.000 0.427 111 E N 1.971 122.149 120.200 -0.037 0.000 2.416 111 E HA 0.645 4.995 4.350 0.001 0.000 0.273 111 E C -0.692 175.861 176.600 -0.078 0.000 0.935 111 E CA -0.897 55.465 56.400 -0.063 0.000 0.784 111 E CB 1.783 31.437 29.700 -0.077 0.000 1.301 111 E HN 0.608 nan 8.360 nan 0.000 0.454 112 A N 0.798 123.553 122.820 -0.109 0.000 2.364 112 A HA 0.115 4.436 4.320 0.001 0.000 0.258 112 A C -0.402 177.104 177.584 -0.131 0.000 1.131 112 A CA 0.001 51.977 52.037 -0.102 0.000 0.800 112 A CB 0.078 19.007 19.000 -0.119 0.000 1.086 112 A HN 0.547 nan 8.150 nan 0.000 0.508 113 D N -0.209 120.139 120.400 -0.086 0.000 2.428 113 D HA 0.474 5.115 4.640 0.001 0.000 0.221 113 D C 0.660 176.792 176.300 -0.280 0.000 1.123 113 D CA 0.120 54.040 54.000 -0.135 0.000 0.869 113 D CB 1.077 41.928 40.800 0.086 0.000 1.032 113 D HN 0.488 nan 8.370 nan 0.000 0.506 114 R N 0.872 121.074 120.500 -0.497 0.000 2.383 114 R HA 0.226 4.567 4.340 0.001 0.000 0.205 114 R C 0.036 176.024 176.300 -0.519 0.000 0.875 114 R CA -0.238 55.597 56.100 -0.442 0.000 1.039 114 R CB 0.551 30.506 30.300 -0.576 0.000 1.267 114 R HN 0.146 nan 8.270 nan 0.000 0.635 115 L N 1.533 122.454 121.223 -0.504 0.000 2.272 115 L HA 0.481 4.822 4.340 0.001 0.000 0.289 115 L C -1.313 175.276 176.870 -0.468 0.000 1.032 115 L CA -0.260 54.432 54.840 -0.247 0.000 0.810 115 L CB 0.732 42.801 42.059 0.016 0.000 1.205 115 L HN -0.130 nan 8.230 nan 0.000 0.422 116 F N 1.631 121.698 119.950 0.195 0.000 2.561 116 F HA 0.484 5.012 4.527 0.001 0.000 0.321 116 F C 0.054 175.908 175.800 0.091 0.000 1.065 116 F CA -1.052 57.038 58.000 0.150 0.000 0.934 116 F CB 1.193 40.277 39.000 0.141 0.000 1.215 116 F HN 0.337 nan 8.300 nan 0.000 0.471 117 D N 1.123 121.636 120.400 0.187 0.000 2.255 117 D HA 0.457 5.098 4.640 0.001 0.000 0.249 117 D C -0.633 175.648 176.300 -0.032 0.000 1.078 117 D CA -0.088 53.878 54.000 -0.058 0.000 0.896 117 D CB 1.917 42.673 40.800 -0.073 0.000 1.194 117 D HN 0.102 nan 8.370 nan 0.000 0.429 118 V N 2.563 122.403 119.914 -0.124 0.000 2.459 118 V HA 0.345 4.466 4.120 0.001 0.000 0.295 118 V C 0.258 176.299 176.094 -0.089 0.000 1.029 118 V CA -0.671 61.580 62.300 -0.081 0.000 0.874 118 V CB 1.495 33.267 31.823 -0.085 0.000 0.985 118 V HN 0.319 nan 8.190 nan 0.000 0.438 119 K N 3.024 123.388 120.400 -0.060 0.000 2.281 119 K HA 0.531 4.852 4.320 0.001 0.000 0.242 119 K C -0.459 176.118 176.600 -0.038 0.000 0.971 119 K CA -0.893 55.366 56.287 -0.047 0.000 0.834 119 K CB 1.789 34.269 32.500 -0.034 0.000 1.181 119 K HN 0.804 nan 8.250 nan 0.000 0.435 120 N N -0.004 118.680 118.700 -0.027 0.000 2.418 120 N HA -0.015 4.725 4.740 0.001 0.000 0.283 120 N C 0.717 176.217 175.510 -0.017 0.000 1.267 120 N CA -0.277 52.761 53.050 -0.019 0.000 0.975 120 N CB 0.335 38.817 38.487 -0.009 0.000 1.167 120 N HN 0.702 nan 8.380 nan 0.000 0.581 121 E N -0.946 119.246 120.200 -0.013 0.000 2.097 121 E HA -0.281 4.070 4.350 0.001 0.000 0.196 121 E C 0.281 176.876 176.600 -0.009 0.000 1.000 121 E CA 1.993 58.386 56.400 -0.011 0.000 0.804 121 E CB -0.202 29.493 29.700 -0.008 0.000 0.740 121 E HN 0.850 nan 8.360 nan 0.000 0.454 122 D N -2.534 117.862 120.400 -0.007 0.000 2.340 122 D HA 0.093 4.734 4.640 0.001 0.000 0.220 122 D C 1.096 177.392 176.300 -0.007 0.000 1.039 122 D CA 0.627 54.624 54.000 -0.006 0.000 0.866 122 D CB 0.674 41.472 40.800 -0.003 0.000 0.913 122 D HN 0.255 nan 8.370 nan 0.000 0.523 123 G N 0.046 108.840 108.800 -0.010 0.000 2.163 123 G HA2 -0.216 3.745 3.960 0.001 0.000 0.213 123 G HA3 -0.216 3.745 3.960 0.001 0.000 0.213 123 G C -0.512 174.380 174.900 -0.014 0.000 0.991 123 G CA -0.180 44.912 45.100 -0.012 0.000 0.653 123 G HN 0.322 nan 8.290 nan 0.000 0.518 124 D N 0.691 121.083 120.400 -0.013 0.000 2.425 124 D HA 0.333 4.974 4.640 0.001 0.000 0.247 124 D C 0.925 177.210 176.300 -0.025 0.000 1.147 124 D CA 0.061 54.053 54.000 -0.013 0.000 0.879 124 D CB 1.828 42.625 40.800 -0.005 0.000 1.179 124 D HN 0.098 nan 8.370 nan 0.000 0.456 125 V N 4.148 124.042 119.914 -0.034 0.000 2.446 125 V HA 0.002 4.122 4.120 0.001 0.000 0.276 125 V C 1.486 177.549 176.094 -0.053 0.000 1.030 125 V CA 0.179 62.436 62.300 -0.071 0.000 1.033 125 V CB 0.102 31.869 31.823 -0.093 0.000 0.993 125 V HN 0.441 nan 8.190 nan 0.000 0.477 126 I N 2.018 122.555 120.570 -0.056 0.000 4.025 126 I HA 0.740 4.911 4.170 0.001 0.000 0.336 126 I C 0.681 176.807 176.117 0.014 0.000 1.390 126 I CA 0.126 61.424 61.300 -0.003 0.000 1.099 126 I CB 0.441 38.447 38.000 0.010 0.000 1.049 126 I HN 0.634 nan 8.210 nan 0.000 0.394 127 G N 0.179 108.937 108.800 -0.071 0.000 2.325 127 G HA2 0.462 4.423 3.960 0.001 0.000 0.295 127 G HA3 0.462 4.423 3.960 0.001 0.000 0.295 127 G C -2.031 172.720 174.900 -0.248 0.000 1.274 127 G CA -0.700 44.400 45.100 -0.001 0.000 0.857 127 G HN 0.318 nan 8.290 nan 0.000 0.499 128 H N -1.005 118.104 119.070 0.065 0.000 2.961 128 H HA 0.792 5.349 4.556 0.001 0.000 0.371 128 H C -0.044 175.358 175.328 0.123 0.000 1.190 128 H CA 0.300 56.401 56.048 0.089 0.000 1.138 128 H CB 2.127 31.933 29.762 0.072 0.000 1.816 128 H HN 0.889 nan 8.280 nan 0.000 0.551 129 A N 1.842 124.842 122.820 0.299 0.000 2.365 129 A HA 0.713 5.034 4.320 0.001 0.000 0.318 129 A C -1.419 176.418 177.584 0.423 0.000 1.091 129 A CA -0.696 51.531 52.037 0.317 0.000 0.763 129 A CB 0.603 19.772 19.000 0.282 0.000 1.248 129 A HN 0.545 nan 8.150 nan 0.000 0.442 130 L N -0.384 121.062 121.223 0.372 0.000 2.354 130 L HA 0.986 5.326 4.340 0.001 0.000 0.264 130 L C -0.103 176.996 176.870 0.382 0.000 1.008 130 L CA -0.906 54.167 54.840 0.390 0.000 0.819 130 L CB 1.679 43.918 42.059 0.300 0.000 1.339 130 L HN 0.848 nan 8.230 nan 0.000 0.420 131 A N 3.939 127.005 122.820 0.410 0.000 2.289 131 A HA 0.838 5.159 4.320 0.001 0.000 0.298 131 A C -0.353 177.389 177.584 0.264 0.000 1.208 131 A CA -0.275 51.937 52.037 0.292 0.000 0.845 131 A CB 0.471 19.637 19.000 0.275 0.000 1.125 131 A HN 1.041 nan 8.150 nan 0.000 0.517 132 M N 2.775 122.467 119.600 0.154 0.000 2.307 132 M HA 0.313 4.794 4.480 0.001 0.000 0.279 132 M C -1.049 175.237 176.300 -0.023 0.000 1.080 132 M CA -0.029 55.339 55.300 0.113 0.000 0.964 132 M CB 1.259 33.928 32.600 0.115 0.000 1.825 132 M HN 0.770 nan 8.290 nan 0.000 0.489 133 E N 2.679 122.862 120.200 -0.029 0.000 2.297 133 E HA -0.208 4.143 4.350 0.001 0.000 0.228 133 E C 0.673 177.220 176.600 -0.089 0.000 1.213 133 E CA 1.636 57.984 56.400 -0.088 0.000 0.712 133 E CB -2.004 27.581 29.700 -0.191 0.000 1.202 133 E HN 1.343 nan 8.360 nan 0.000 0.376 134 G N -0.471 108.302 108.800 -0.045 0.000 2.168 134 G HA2 -0.370 3.591 3.960 0.001 0.000 0.263 134 G HA3 -0.370 3.591 3.960 0.001 0.000 0.263 134 G C 0.213 175.089 174.900 -0.040 0.000 0.977 134 G CA 1.138 46.214 45.100 -0.041 0.000 0.659 134 G HN 0.364 nan 8.290 nan 0.000 0.533 135 K N -0.756 119.624 120.400 -0.034 0.000 2.435 135 K HA 0.677 4.998 4.320 0.001 0.000 0.251 135 K C -0.424 176.200 176.600 0.041 0.000 0.954 135 K CA -0.993 55.286 56.287 -0.012 0.000 0.820 135 K CB 2.982 35.466 32.500 -0.026 0.000 1.292 135 K HN 0.059 nan 8.250 nan 0.000 0.436 136 V N 3.099 123.034 119.914 0.036 0.000 2.394 136 V HA 0.503 4.624 4.120 0.001 0.000 0.282 136 V C -0.161 176.076 176.094 0.239 0.000 1.031 136 V CA -0.650 61.723 62.300 0.122 0.000 0.881 136 V CB 0.748 32.600 31.823 0.049 0.000 0.982 136 V HN 0.776 nan 8.190 nan 0.000 0.451 137 M N 4.107 123.892 119.600 0.308 0.000 2.501 137 M HA 0.843 5.324 4.480 0.001 0.000 0.293 137 M C -1.278 175.213 176.300 0.320 0.000 1.192 137 M CA -0.859 54.662 55.300 0.367 0.000 0.886 137 M CB 2.747 35.535 32.600 0.312 0.000 1.710 137 M HN 0.655 nan 8.290 nan 0.000 0.457 138 K N 0.177 120.748 120.400 0.285 0.000 2.532 138 K HA 0.802 5.122 4.320 0.001 0.000 0.265 138 K C -3.413 173.247 176.600 0.100 0.000 0.948 138 K CA -1.824 54.559 56.287 0.161 0.000 0.842 138 K CB 1.905 34.449 32.500 0.073 0.000 1.392 138 K HN 0.273 nan 8.250 nan 0.000 0.436 139 P HA -0.025 nan 4.420 nan 0.000 0.267 139 P C 0.319 177.544 177.300 -0.126 0.000 1.205 139 P CA -0.457 62.604 63.100 -0.064 0.000 0.765 139 P CB 0.518 32.077 31.700 -0.234 0.000 0.828 140 L N 5.000 126.214 121.223 -0.016 0.000 2.042 140 L HA -0.199 4.142 4.340 0.001 0.000 0.210 140 L C 2.193 179.051 176.870 -0.020 0.000 1.076 140 L CA 1.830 56.671 54.840 0.001 0.000 0.749 140 L CB -1.283 40.816 42.059 0.067 0.000 0.893 140 L HN 0.542 nan 8.230 nan 0.000 0.432 141 H N -1.671 117.415 119.070 0.026 0.000 2.560 141 H HA 0.035 4.591 4.556 0.001 0.000 0.283 141 H C 0.142 175.485 175.328 0.024 0.000 1.028 141 H CA 0.499 56.559 56.048 0.021 0.000 1.221 141 H CB -0.835 28.941 29.762 0.022 0.000 1.363 141 H HN 0.239 nan 8.280 nan 0.000 0.594 142 V N 3.679 123.415 119.914 -0.296 0.000 2.299 142 V HA 0.065 4.185 4.120 0.001 0.000 0.255 142 V C 0.044 176.081 176.094 -0.094 0.000 1.100 142 V CA -0.554 61.641 62.300 -0.176 0.000 0.938 142 V CB 0.611 32.306 31.823 -0.213 0.000 1.139 142 V HN 0.176 nan 8.190 nan 0.000 0.490 143 K N 4.594 124.971 120.400 -0.038 0.000 2.183 143 K HA 0.597 4.918 4.320 0.001 0.000 0.272 143 K C 0.461 177.034 176.600 -0.046 0.000 1.113 143 K CA 0.124 56.386 56.287 -0.042 0.000 0.949 143 K CB 1.255 33.747 32.500 -0.013 0.000 1.365 143 K HN 0.787 nan 8.250 nan 0.000 0.420 144 G N 0.431 109.187 108.800 -0.074 0.000 2.753 144 G HA2 0.451 4.412 3.960 0.001 0.000 0.303 144 G HA3 0.451 4.412 3.960 0.001 0.000 0.303 144 G C -1.253 173.590 174.900 -0.094 0.000 1.242 144 G CA -0.392 44.667 45.100 -0.068 0.000 0.810 144 G HN 0.228 nan 8.290 nan 0.000 0.515 145 T N 0.689 115.194 114.554 -0.081 0.000 2.876 145 T HA 0.533 4.884 4.350 0.001 0.000 0.289 145 T C -0.128 174.528 174.700 -0.073 0.000 1.014 145 T CA -0.275 61.773 62.100 -0.088 0.000 0.986 145 T CB 1.669 70.505 68.868 -0.054 0.000 1.021 145 T HN 0.432 nan 8.240 nan 0.000 0.458 146 I N 2.414 122.936 120.570 -0.081 0.000 2.436 146 I HA 0.086 4.257 4.170 0.001 0.000 0.289 146 I C 0.489 176.622 176.117 0.027 0.000 1.083 146 I CA -0.342 60.944 61.300 -0.025 0.000 1.372 146 I CB 0.343 38.322 38.000 -0.034 0.000 1.408 146 I HN 0.590 nan 8.210 nan 0.000 0.516 147 D N 7.188 127.622 120.400 0.057 0.000 2.540 147 D HA -0.050 4.591 4.640 0.001 0.000 0.237 147 D C -0.427 175.951 176.300 0.130 0.000 1.181 147 D CA 0.832 54.873 54.000 0.069 0.000 1.119 147 D CB -0.222 40.613 40.800 0.058 0.000 1.119 147 D HN 0.387 nan 8.370 nan 0.000 0.498 148 H N 3.062 122.120 119.070 -0.020 0.000 3.184 148 H HA 0.127 4.683 4.556 0.001 0.000 0.317 148 H C -2.226 173.073 175.328 -0.049 0.000 1.065 148 H CA -1.053 54.967 56.048 -0.047 0.000 1.462 148 H CB 2.051 31.700 29.762 -0.189 0.000 2.037 148 H HN 0.053 nan 8.280 nan 0.000 0.431 149 P HA -0.162 nan 4.420 nan 0.000 0.217 149 P C 1.116 178.481 177.300 0.109 0.000 1.148 149 P CA 1.125 64.231 63.100 0.009 0.000 0.834 149 P CB 0.711 32.366 31.700 -0.076 0.000 0.783 150 V N -0.479 119.606 119.914 0.286 0.000 2.672 150 V HA -0.043 4.078 4.120 0.001 0.000 0.242 150 V C 2.784 178.916 176.094 0.064 0.000 1.059 150 V CA 0.820 63.218 62.300 0.164 0.000 1.081 150 V CB -1.001 30.918 31.823 0.160 0.000 0.752 150 V HN -0.034 nan 8.190 nan 0.000 0.472 151 L N 1.325 122.541 121.223 -0.012 0.000 2.201 151 L HA -0.078 4.262 4.340 0.001 0.000 0.212 151 L C 2.416 179.324 176.870 0.062 0.000 1.105 151 L CA 1.704 56.465 54.840 -0.133 0.000 0.775 151 L CB -0.562 41.215 42.059 -0.471 0.000 0.913 151 L HN 0.551 nan 8.230 nan 0.000 0.440 152 S N -1.090 114.653 115.700 0.071 0.000 2.650 152 S HA 0.001 4.472 4.470 0.001 0.000 0.219 152 S C 1.309 175.954 174.600 0.075 0.000 0.960 152 S CA 0.119 58.359 58.200 0.067 0.000 0.925 152 S CB -0.068 63.152 63.200 0.032 0.000 0.775 152 S HN 0.379 nan 8.310 nan 0.000 0.525 153 K N 0.696 121.144 120.400 0.080 0.000 2.413 153 K HA 0.365 4.686 4.320 0.001 0.000 0.204 153 K C -0.227 176.412 176.600 0.065 0.000 1.041 153 K CA -0.144 56.179 56.287 0.060 0.000 1.082 153 K CB 0.477 32.998 32.500 0.036 0.000 0.871 153 K HN 0.402 nan 8.250 nan 0.000 0.535 154 L N 1.390 122.675 121.223 0.103 0.000 2.421 154 L HA 0.270 4.610 4.340 0.001 0.000 0.263 154 L C 0.498 177.425 176.870 0.094 0.000 1.122 154 L CA -0.578 54.281 54.840 0.032 0.000 0.804 154 L CB 0.601 42.594 42.059 -0.110 0.000 1.150 154 L HN -0.083 nan 8.230 nan 0.000 0.457 155 K N 2.041 122.431 120.400 -0.016 0.000 2.273 155 K HA 0.275 4.596 4.320 0.001 0.000 0.287 155 K C -1.051 175.509 176.600 -0.068 0.000 1.089 155 K CA -0.370 55.923 56.287 0.009 0.000 0.909 155 K CB 0.242 32.726 32.500 -0.027 0.000 1.123 155 K HN 0.209 nan 8.250 nan 0.000 0.473 156 F N 1.716 121.607 119.950 -0.098 0.000 2.399 156 F HA 0.154 4.682 4.527 0.001 0.000 0.342 156 F C 0.900 176.558 175.800 -0.237 0.000 1.106 156 F CA 0.103 58.009 58.000 -0.156 0.000 1.196 156 F CB 1.576 40.505 39.000 -0.118 0.000 1.163 156 F HN 0.302 nan 8.300 nan 0.000 0.547 157 T N 3.909 118.260 114.554 -0.338 0.000 2.771 157 T HA 0.222 4.573 4.350 0.001 0.000 0.281 157 T C -0.243 174.162 174.700 -0.491 0.000 0.982 157 T CA -0.845 60.964 62.100 -0.486 0.000 0.978 157 T CB 0.935 69.307 68.868 -0.827 0.000 0.930 157 T HN 0.430 nan 8.240 nan 0.000 0.447 158 K N 1.764 122.047 120.400 -0.194 0.000 2.185 158 K HA 0.437 4.757 4.320 0.001 0.000 0.271 158 K C -0.196 176.423 176.600 0.031 0.000 1.013 158 K CA -0.397 55.855 56.287 -0.058 0.000 0.943 158 K CB 0.660 33.153 32.500 -0.013 0.000 0.998 158 K HN 0.530 nan 8.250 nan 0.000 0.468 159 S N 2.160 117.943 115.700 0.139 0.000 2.293 159 S HA 0.137 4.608 4.470 0.001 0.000 0.154 159 S C 0.132 174.825 174.600 0.156 0.000 1.602 159 S CA -0.656 57.682 58.200 0.231 0.000 1.260 159 S CB 0.364 63.833 63.200 0.448 0.000 1.270 159 S HN 0.694 nan 8.310 nan 0.000 0.416 160 S N 2.157 117.899 115.700 0.069 0.000 2.402 160 S HA -0.132 4.338 4.470 0.001 0.000 0.233 160 S C 2.258 176.827 174.600 -0.053 0.000 1.030 160 S CA 1.419 59.630 58.200 0.018 0.000 1.003 160 S CB -0.350 62.850 63.200 -0.001 0.000 0.813 160 S HN 0.904 nan 8.310 nan 0.000 0.477 161 A N 0.276 123.007 122.820 -0.149 0.000 1.972 161 A HA -0.051 4.270 4.320 0.001 0.000 0.219 161 A C 1.457 178.698 177.584 -0.571 0.000 1.169 161 A CA 1.179 52.967 52.037 -0.416 0.000 0.635 161 A CB -0.534 18.089 19.000 -0.629 0.000 0.810 161 A HN 0.612 nan 8.150 nan 0.000 0.446 162 Y N -1.763 118.540 120.300 0.005 0.000 2.481 162 Y HA 0.243 4.794 4.550 0.001 0.000 0.247 162 Y C 0.576 176.475 175.900 -0.002 0.000 1.151 162 Y CA -0.486 57.596 58.100 -0.029 0.000 1.238 162 Y CB 0.407 38.828 38.460 -0.065 0.000 1.179 162 Y HN 0.355 nan 8.280 nan 0.000 0.524 163 D N 0.057 120.536 120.400 0.132 0.000 2.945 163 D HA -0.168 4.472 4.640 0.001 0.000 0.225 163 D C -0.511 175.886 176.300 0.162 0.000 1.158 163 D CA 0.675 54.760 54.000 0.142 0.000 0.805 163 D CB -0.619 40.269 40.800 0.147 0.000 1.098 163 D HN 0.056 nan 8.370 nan 0.000 0.426 164 M N 0.245 119.970 119.600 0.208 0.000 2.598 164 M HA 0.529 5.010 4.480 0.001 0.000 0.317 164 M C 0.022 176.497 176.300 0.291 0.000 1.179 164 M CA -0.512 54.945 55.300 0.262 0.000 0.936 164 M CB 1.849 34.639 32.600 0.317 0.000 1.713 164 M HN 0.112 nan 8.290 nan 0.000 0.460 165 E N 2.232 122.628 120.200 0.327 0.000 2.287 165 E HA 0.583 4.934 4.350 0.001 0.000 0.274 165 E C -1.984 174.897 176.600 0.469 0.000 0.896 165 E CA -0.368 56.192 56.400 0.266 0.000 0.788 165 E CB 1.588 31.378 29.700 0.149 0.000 1.244 165 E HN 0.458 nan 8.360 nan 0.000 0.408 166 F N 1.986 122.110 119.950 0.290 0.000 2.613 166 F HA 0.971 5.499 4.527 0.001 0.000 0.314 166 F C -0.985 174.650 175.800 -0.274 0.000 1.075 166 F CA -0.992 57.068 58.000 0.101 0.000 0.945 166 F CB 1.323 40.358 39.000 0.058 0.000 1.310 166 F HN 0.412 nan 8.300 nan 0.000 0.467 167 A N 1.047 123.630 122.820 -0.396 0.000 2.566 167 A HA 0.600 4.921 4.320 0.001 0.000 0.292 167 A C -1.582 175.870 177.584 -0.221 0.000 1.112 167 A CA -0.917 50.767 52.037 -0.589 0.000 0.707 167 A CB 1.856 20.060 19.000 -1.328 0.000 1.302 167 A HN 0.924 nan 8.150 nan 0.000 0.409 168 Q N 1.155 120.855 119.800 -0.166 0.000 2.267 168 Q HA 0.449 4.789 4.340 0.001 0.000 0.255 168 Q C -1.003 174.931 176.000 -0.111 0.000 0.923 168 Q CA -0.297 55.453 55.803 -0.088 0.000 0.925 168 Q CB 0.543 29.249 28.738 -0.054 0.000 1.195 168 Q HN 0.711 nan 8.270 nan 0.000 0.417 169 L N 6.347 127.524 121.223 -0.078 0.000 2.490 169 L HA 0.147 4.487 4.340 0.001 0.000 0.274 169 L C -1.978 174.855 176.870 -0.060 0.000 1.201 169 L CA -1.609 53.188 54.840 -0.071 0.000 0.869 169 L CB 0.421 42.459 42.059 -0.036 0.000 1.123 169 L HN 0.542 nan 8.230 nan 0.000 0.484 170 P HA -0.065 nan 4.420 nan 0.000 0.266 170 P C 0.970 178.254 177.300 -0.027 0.000 1.195 170 P CA -0.241 62.833 63.100 -0.043 0.000 0.768 170 P CB 0.652 32.328 31.700 -0.040 0.000 0.838 171 V N 1.884 121.785 119.914 -0.021 0.000 2.311 171 V HA -0.379 3.742 4.120 0.001 0.000 0.256 171 V C 1.874 177.963 176.094 -0.009 0.000 1.077 171 V CA 2.452 64.743 62.300 -0.015 0.000 1.067 171 V CB -1.529 30.287 31.823 -0.012 0.000 0.659 171 V HN 0.666 nan 8.190 nan 0.000 0.451 172 N N 0.530 119.227 118.700 -0.005 0.000 2.006 172 N HA -0.235 4.506 4.740 0.001 0.000 0.196 172 N C 2.009 177.523 175.510 0.007 0.000 1.057 172 N CA 2.597 55.649 53.050 0.003 0.000 0.853 172 N CB -0.260 38.233 38.487 0.011 0.000 1.051 172 N HN 0.530 nan 8.380 nan 0.000 0.423 173 M N 0.678 120.283 119.600 0.008 0.000 2.346 173 M HA -0.094 4.387 4.480 0.001 0.000 0.263 173 M C 2.040 178.347 176.300 0.012 0.000 1.064 173 M CA 1.076 56.387 55.300 0.019 0.000 1.083 173 M CB -0.155 32.451 32.600 0.009 0.000 1.399 173 M HN 0.192 nan 8.290 nan 0.000 0.435 174 R N -0.093 120.406 120.500 -0.002 0.000 2.185 174 R HA -0.169 4.172 4.340 0.001 0.000 0.247 174 R C 2.258 178.554 176.300 -0.007 0.000 1.159 174 R CA 1.873 57.969 56.100 -0.006 0.000 0.988 174 R CB -0.776 29.515 30.300 -0.014 0.000 0.871 174 R HN 0.514 nan 8.270 nan 0.000 0.458 175 S N 0.552 116.248 115.700 -0.007 0.000 2.414 175 S HA -0.070 4.401 4.470 0.001 0.000 0.227 175 S C 0.814 175.398 174.600 -0.025 0.000 1.022 175 S CA 0.491 58.683 58.200 -0.014 0.000 0.958 175 S CB 0.044 63.237 63.200 -0.011 0.000 0.797 175 S HN 0.162 nan 8.310 nan 0.000 0.493 176 E N 2.161 122.351 120.200 -0.017 0.000 1.972 176 E HA 0.647 4.998 4.350 0.001 0.000 0.292 176 E C -0.196 176.369 176.600 -0.058 0.000 1.193 176 E CA 0.031 56.407 56.400 -0.040 0.000 1.228 176 E CB 0.037 29.738 29.700 0.003 0.000 1.167 176 E HN 0.590 nan 8.360 nan 0.000 0.479 177 A N 1.027 123.791 122.820 -0.094 0.000 2.569 177 A HA 0.706 5.027 4.320 0.001 0.000 0.290 177 A C -1.140 176.364 177.584 -0.133 0.000 1.136 177 A CA -0.766 51.223 52.037 -0.080 0.000 0.710 177 A CB 0.788 19.796 19.000 0.014 0.000 1.303 177 A HN 0.240 nan 8.150 nan 0.000 0.413 178 F N 0.219 120.176 119.950 0.011 0.000 2.370 178 F HA 0.574 5.102 4.527 0.001 0.000 0.319 178 F C 1.033 176.835 175.800 0.004 0.000 1.129 178 F CA 0.332 58.338 58.000 0.010 0.000 1.109 178 F CB 1.783 40.797 39.000 0.024 0.000 1.262 178 F HN 0.407 nan 8.300 nan 0.000 0.534 179 T N 1.472 116.177 114.554 0.251 0.000 2.797 179 T HA 0.247 4.598 4.350 0.001 0.000 0.279 179 T C -1.229 173.542 174.700 0.118 0.000 0.991 179 T CA -0.346 61.832 62.100 0.129 0.000 0.979 179 T CB 0.584 69.497 68.868 0.076 0.000 0.943 179 T HN 0.324 nan 8.240 nan 0.000 0.444 180 Y N 2.041 122.313 120.300 -0.047 0.000 2.316 180 Y HA 0.555 5.106 4.550 0.001 0.000 0.324 180 Y C 0.469 176.360 175.900 -0.016 0.000 1.267 180 Y CA -0.126 57.932 58.100 -0.071 0.000 1.311 180 Y CB 1.342 39.677 38.460 -0.207 0.000 1.267 180 Y HN 0.571 nan 8.280 nan 0.000 0.516 181 T N 2.452 116.474 114.554 -0.887 0.000 3.071 181 T HA 0.258 4.608 4.350 0.001 0.000 0.311 181 T C -0.005 174.343 174.700 -0.587 0.000 1.042 181 T CA -0.076 61.736 62.100 -0.479 0.000 1.028 181 T CB 0.413 69.155 68.868 -0.211 0.000 1.068 181 T HN 0.714 nan 8.240 nan 0.000 0.451 182 S N 3.114 118.721 115.700 -0.155 0.000 2.575 182 S HA 0.223 4.694 4.470 0.001 0.000 0.215 182 S C 0.134 174.670 174.600 -0.105 0.000 0.966 182 S CA -0.249 58.001 58.200 0.083 0.000 0.911 182 S CB 0.085 63.400 63.200 0.192 0.000 0.780 182 S HN 0.636 nan 8.310 nan 0.000 0.514 183 E N 2.772 122.929 120.200 -0.072 0.000 2.092 183 E HA 0.286 4.636 4.350 0.001 0.000 0.271 183 E C -1.157 175.434 176.600 -0.016 0.000 0.919 183 E CA -0.333 55.985 56.400 -0.137 0.000 0.760 183 E CB 0.805 30.477 29.700 -0.046 0.000 1.106 183 E HN 0.750 nan 8.360 nan 0.000 0.408 184 H N 1.332 120.392 119.070 -0.016 0.000 2.791 184 H HA 0.338 4.895 4.556 0.001 0.000 0.272 184 H C -2.243 173.187 175.328 0.170 0.000 1.188 184 H CA -1.987 54.069 56.048 0.014 0.000 1.436 184 H CB 0.658 30.210 29.762 -0.350 0.000 1.467 184 H HN 0.214 nan 8.280 nan 0.000 0.500 185 P HA 0.042 nan 4.420 nan 0.000 0.272 185 P C -0.044 177.472 177.300 0.361 0.000 1.240 185 P CA -0.415 62.828 63.100 0.237 0.000 0.791 185 P CB 1.586 33.372 31.700 0.143 0.000 0.978 186 E N -0.423 119.912 120.200 0.225 0.000 2.404 186 E HA 0.414 4.765 4.350 0.001 0.000 0.261 186 E C 0.663 177.310 176.600 0.079 0.000 1.074 186 E CA 0.366 56.858 56.400 0.155 0.000 0.917 186 E CB 0.254 29.935 29.700 -0.032 0.000 0.965 186 E HN 0.778 nan 8.360 nan 0.000 0.433 187 G N 1.106 109.893 108.800 -0.021 0.000 2.291 187 G HA2 -0.015 3.946 3.960 0.001 0.000 0.249 187 G HA3 -0.015 3.946 3.960 0.001 0.000 0.249 187 G C -1.612 173.077 174.900 -0.351 0.000 1.340 187 G CA -1.038 43.985 45.100 -0.127 0.000 1.017 187 G HN 0.324 nan 8.290 nan 0.000 0.470 188 F N 0.261 120.119 119.950 -0.153 0.000 2.458 188 F HA 0.845 5.373 4.527 0.001 0.000 0.330 188 F C 0.089 175.638 175.800 -0.418 0.000 1.082 188 F CA -0.361 57.566 58.000 -0.122 0.000 0.995 188 F CB 1.887 40.870 39.000 -0.029 0.000 1.170 188 F HN 0.461 nan 8.300 nan 0.000 0.478 189 Y N 0.304 120.776 120.300 0.288 0.000 2.686 189 Y HA 0.609 5.160 4.550 0.001 0.000 0.330 189 Y C -0.725 175.295 175.900 0.200 0.000 1.082 189 Y CA -1.251 56.964 58.100 0.193 0.000 1.158 189 Y CB 1.850 40.391 38.460 0.135 0.000 1.333 189 Y HN 0.400 nan 8.280 nan 0.000 0.519 190 K N 0.495 121.090 120.400 0.326 0.000 2.469 190 K HA 0.618 4.939 4.320 0.001 0.000 0.254 190 K C -1.650 175.154 176.600 0.339 0.000 0.939 190 K CA -0.758 55.705 56.287 0.293 0.000 0.812 190 K CB 2.848 35.468 32.500 0.201 0.000 1.301 190 K HN 0.719 nan 8.250 nan 0.000 0.433 191 W N 2.187 123.528 121.300 0.069 0.000 3.069 191 W HA 0.319 4.980 4.660 0.001 0.000 0.390 191 W C 0.547 177.069 176.519 0.005 0.000 1.130 191 W CA -0.741 56.623 57.345 0.032 0.000 1.138 191 W CB -0.439 29.046 29.460 0.042 0.000 1.497 191 W HN 0.808 nan 8.180 nan 0.000 0.600 192 H N 0.026 118.824 119.070 -0.455 0.000 2.353 192 H HA -0.191 4.365 4.556 0.001 0.000 0.298 192 H C 1.477 176.293 175.328 -0.853 0.000 1.103 192 H CA 2.708 58.309 56.048 -0.745 0.000 1.293 192 H CB -0.018 29.131 29.762 -1.022 0.000 1.372 192 H HN 0.337 nan 8.280 nan 0.000 0.501 193 H N -0.843 117.676 119.070 -0.919 0.000 2.551 193 H HA 0.187 4.744 4.556 0.002 0.000 0.266 193 H C 1.407 176.677 175.328 -0.097 0.000 0.964 193 H CA 0.783 56.544 56.048 -0.478 0.000 1.180 193 H CB 0.983 30.524 29.762 -0.368 0.000 1.408 193 H HN 0.588 nan 8.280 nan 0.000 0.563 194 G N 0.037 108.924 108.800 0.146 0.000 2.249 194 G HA2 0.171 4.132 3.960 0.001 0.000 0.089 194 G HA3 0.171 4.132 3.960 0.001 0.000 0.089 194 G C -1.212 173.910 174.900 0.370 0.000 1.206 194 G CA -0.301 44.931 45.100 0.220 0.000 1.190 194 G HN 0.441 nan 8.290 nan 0.000 0.454 195 A N -0.475 122.542 122.820 0.328 0.000 2.310 195 A HA 0.766 5.087 4.320 0.001 0.000 0.299 195 A C -0.260 177.566 177.584 0.404 0.000 1.147 195 A CA -0.204 52.049 52.037 0.360 0.000 0.818 195 A CB 1.343 20.508 19.000 0.276 0.000 1.096 195 A HN 1.576 nan 8.150 nan 0.000 0.495 196 V N 2.546 122.683 119.914 0.371 0.000 2.604 196 V HA 0.429 4.550 4.120 0.001 0.000 0.305 196 V C -0.002 176.283 176.094 0.318 0.000 1.043 196 V CA -0.570 61.869 62.300 0.232 0.000 0.888 196 V CB 1.533 33.368 31.823 0.019 0.000 0.995 196 V HN 1.006 nan 8.190 nan 0.000 0.429 197 Q N 2.879 122.774 119.800 0.159 0.000 2.256 197 Q HA 0.460 4.800 4.340 0.001 0.000 0.257 197 Q C -2.004 174.022 176.000 0.043 0.000 0.936 197 Q CA -0.655 55.025 55.803 -0.205 0.000 0.903 197 Q CB 1.751 30.238 28.738 -0.418 0.000 1.263 197 Q HN 0.735 nan 8.270 nan 0.000 0.440 198 Y N 2.312 122.530 120.300 -0.136 0.000 2.345 198 Y HA 0.479 5.030 4.550 0.001 0.000 0.331 198 Y C -1.503 174.259 175.900 -0.230 0.000 0.959 198 Y CA -0.380 57.579 58.100 -0.235 0.000 1.204 198 Y CB 1.312 39.666 38.460 -0.176 0.000 1.135 198 Y HN 0.620 nan 8.280 nan 0.000 0.477 199 S N 2.745 118.052 115.700 -0.656 0.000 2.543 199 S HA 0.549 5.019 4.470 0.001 0.000 0.271 199 S C 0.015 174.302 174.600 -0.523 0.000 1.148 199 S CA -0.532 57.356 58.200 -0.520 0.000 0.914 199 S CB 1.643 64.667 63.200 -0.292 0.000 1.096 199 S HN 1.277 nan 8.310 nan 0.000 0.471 200 G N 1.014 109.553 108.800 -0.435 0.000 2.295 200 G HA2 0.101 4.062 3.960 0.001 0.000 0.287 200 G HA3 0.101 4.062 3.960 0.001 0.000 0.287 200 G C 1.152 175.842 174.900 -0.351 0.000 1.055 200 G CA 0.672 45.584 45.100 -0.312 0.000 0.922 200 G HN 2.207 nan 8.290 nan 0.000 0.503 201 G N -1.742 106.744 108.800 -0.523 0.000 2.175 201 G HA2 -0.273 3.687 3.960 0.001 0.000 0.265 201 G HA3 -0.273 3.687 3.960 0.001 0.000 0.265 201 G C 0.384 175.106 174.900 -0.297 0.000 0.979 201 G CA 1.367 46.258 45.100 -0.348 0.000 0.663 201 G HN 1.235 nan 8.290 nan 0.000 0.533 202 R N -1.266 118.941 120.500 -0.489 0.000 2.686 202 R HA 0.663 5.004 4.340 0.001 0.000 0.286 202 R C -1.063 175.099 176.300 -0.231 0.000 0.969 202 R CA -0.865 55.097 56.100 -0.230 0.000 0.898 202 R CB 1.145 31.361 30.300 -0.140 0.000 1.183 202 R HN 0.029 nan 8.270 nan 0.000 0.456 203 F N 1.435 121.465 119.950 0.134 0.000 2.391 203 F HA 0.343 4.870 4.527 0.001 0.000 0.359 203 F C 0.610 176.398 175.800 -0.020 0.000 1.122 203 F CA -0.242 57.813 58.000 0.091 0.000 1.120 203 F CB 1.724 40.702 39.000 -0.036 0.000 1.142 203 F HN 0.439 nan 8.300 nan 0.000 0.483 204 T N 2.718 117.358 114.554 0.143 0.000 2.924 204 T HA 0.905 5.256 4.350 0.001 0.000 0.291 204 T C -0.492 174.269 174.700 0.101 0.000 1.045 204 T CA -0.788 61.365 62.100 0.088 0.000 1.015 204 T CB 2.020 70.920 68.868 0.053 0.000 1.103 204 T HN 0.505 nan 8.240 nan 0.000 0.496 205 I N -2.280 118.360 120.570 0.117 0.000 3.042 205 I HA 0.747 4.918 4.170 0.001 0.000 0.310 205 I C -3.231 172.990 176.117 0.174 0.000 1.117 205 I CA -3.560 57.840 61.300 0.167 0.000 1.003 205 I CB 1.977 40.097 38.000 0.201 0.000 1.228 205 I HN 0.318 nan 8.210 nan 0.000 0.443 206 P HA 0.132 nan 4.420 nan 0.000 0.271 206 P C -0.928 176.450 177.300 0.129 0.000 1.218 206 P CA -0.313 62.870 63.100 0.140 0.000 0.780 206 P CB 0.496 32.274 31.700 0.130 0.000 0.901 207 R N 2.301 122.863 120.500 0.103 0.000 2.623 207 R HA 0.245 4.586 4.340 0.001 0.000 0.271 207 R C 0.916 177.254 176.300 0.063 0.000 1.043 207 R CA 1.083 57.238 56.100 0.093 0.000 1.083 207 R CB -0.836 29.509 30.300 0.075 0.000 0.974 207 R HN 0.812 nan 8.270 nan 0.000 0.436 208 G N 2.017 110.845 108.800 0.046 0.000 2.136 208 G HA2 -0.244 3.717 3.960 0.001 0.000 0.242 208 G HA3 -0.244 3.717 3.960 0.001 0.000 0.242 208 G C 0.261 175.130 174.900 -0.051 0.000 0.989 208 G CA 0.172 45.270 45.100 -0.003 0.000 0.682 208 G HN 0.475 nan 8.290 nan 0.000 0.522 209 V N -0.034 119.851 119.914 -0.047 0.000 2.806 209 V HA 0.460 4.581 4.120 0.001 0.000 0.239 209 V C 2.048 177.960 176.094 -0.303 0.000 1.113 209 V CA 1.487 63.714 62.300 -0.122 0.000 1.137 209 V CB -0.084 31.757 31.823 0.030 0.000 0.865 209 V HN 0.772 nan 8.190 nan 0.000 0.482 210 G N -0.764 107.872 108.800 -0.274 0.000 2.476 210 G HA2 0.588 4.548 3.960 0.001 0.000 0.286 210 G HA3 0.588 4.548 3.960 0.001 0.000 0.286 210 G C -0.098 173.986 174.900 -1.361 0.000 1.177 210 G CA 0.513 45.153 45.100 -0.766 0.000 0.870 210 G HN 0.698 nan 8.290 nan 0.000 0.528 211 G N -0.494 107.349 108.800 -1.595 0.000 2.435 211 G HA2 0.409 4.369 3.960 0.001 0.000 0.296 211 G HA3 0.409 4.369 3.960 0.001 0.000 0.296 211 G C -0.828 173.697 174.900 -0.625 0.000 1.240 211 G CA -1.033 43.302 45.100 -1.274 0.000 0.872 211 G HN 0.641 nan 8.290 nan 0.000 0.480 212 R N 0.121 120.491 120.500 -0.217 0.000 2.522 212 R HA 0.409 4.749 4.340 0.001 0.000 0.284 212 R C 1.323 177.650 176.300 0.045 0.000 1.032 212 R CA 1.958 58.078 56.100 0.034 0.000 1.049 212 R CB 0.186 30.519 30.300 0.054 0.000 0.956 212 R HN 1.854 nan 8.270 nan 0.000 0.422 213 G N 3.242 112.129 108.800 0.144 0.000 2.278 213 G HA2 -0.192 3.769 3.960 0.001 0.000 0.210 213 G HA3 -0.192 3.769 3.960 0.001 0.000 0.210 213 G C 0.387 175.464 174.900 0.295 0.000 1.000 213 G CA 0.086 45.282 45.100 0.160 0.000 0.635 213 G HN 0.666 nan 8.290 nan 0.000 0.495 214 D N 1.132 121.708 120.400 0.292 0.000 2.340 214 D HA 0.225 4.866 4.640 0.001 0.000 0.220 214 D C 0.990 177.592 176.300 0.503 0.000 1.039 214 D CA 0.541 54.774 54.000 0.389 0.000 0.866 214 D CB 0.379 41.453 40.800 0.458 0.000 0.913 214 D HN 0.305 nan 8.370 nan 0.000 0.523 215 S N -0.725 115.253 115.700 0.462 0.000 2.531 215 S HA 0.393 4.864 4.470 0.001 0.000 0.279 215 S C 1.364 176.139 174.600 0.291 0.000 1.305 215 S CA 0.422 58.844 58.200 0.369 0.000 1.058 215 S CB 1.242 64.629 63.200 0.312 0.000 0.899 215 S HN 0.437 nan 8.310 nan 0.000 0.493 216 G N 3.548 112.486 108.800 0.231 0.000 2.194 216 G HA2 -0.201 3.760 3.960 0.001 0.000 0.236 216 G HA3 -0.201 3.760 3.960 0.001 0.000 0.236 216 G C -0.014 174.990 174.900 0.173 0.000 0.987 216 G CA -0.496 44.726 45.100 0.204 0.000 0.635 216 G HN 0.646 nan 8.290 nan 0.000 0.520 217 R N 1.690 122.290 120.500 0.166 0.000 2.491 217 R HA 0.409 4.749 4.340 0.001 0.000 0.283 217 R C -2.292 174.068 176.300 0.099 0.000 1.072 217 R CA -1.000 55.150 56.100 0.083 0.000 1.048 217 R CB 0.886 31.283 30.300 0.161 0.000 0.983 217 R HN 0.264 nan 8.270 nan 0.000 0.450 218 P HA 0.293 nan 4.420 nan 0.000 0.282 218 P C -0.521 176.752 177.300 -0.046 0.000 1.259 218 P CA -0.403 62.627 63.100 -0.116 0.000 0.826 218 P CB 1.121 32.590 31.700 -0.385 0.000 1.064 219 I N 2.396 122.863 120.570 -0.173 0.000 2.441 219 I HA 0.441 4.612 4.170 0.001 0.000 0.295 219 I C 0.601 176.611 176.117 -0.179 0.000 0.994 219 I CA -0.766 60.413 61.300 -0.202 0.000 1.144 219 I CB 1.262 38.917 38.000 -0.576 0.000 1.314 219 I HN 0.256 nan 8.210 nan 0.000 0.445 220 M N 3.194 122.789 119.600 -0.008 0.000 2.593 220 M HA 0.573 5.054 4.480 0.001 0.000 0.290 220 M C -1.577 174.862 176.300 0.232 0.000 1.244 220 M CA -0.998 54.330 55.300 0.047 0.000 0.857 220 M CB 2.093 34.709 32.600 0.027 0.000 1.738 220 M HN 0.418 nan 8.290 nan 0.000 0.461 221 D N 0.538 121.079 120.400 0.235 0.000 2.423 221 D HA 0.256 4.897 4.640 0.001 0.000 0.255 221 D C 0.232 176.613 176.300 0.135 0.000 1.174 221 D CA -0.410 53.745 54.000 0.259 0.000 1.008 221 D CB 0.362 41.322 40.800 0.267 0.000 1.101 221 D HN 0.614 nan 8.370 nan 0.000 0.516 222 N N -0.564 118.188 118.700 0.087 0.000 2.289 222 N HA -0.142 4.599 4.740 0.001 0.000 0.184 222 N C 1.406 176.953 175.510 0.061 0.000 1.016 222 N CA 1.286 54.373 53.050 0.063 0.000 0.872 222 N CB -0.465 38.044 38.487 0.036 0.000 0.973 222 N HN 0.594 nan 8.380 nan 0.000 0.433 223 S N -0.965 114.773 115.700 0.064 0.000 2.603 223 S HA 0.228 4.699 4.470 0.001 0.000 0.220 223 S C 1.373 176.014 174.600 0.069 0.000 0.967 223 S CA 0.393 58.626 58.200 0.056 0.000 0.920 223 S CB -0.100 63.128 63.200 0.047 0.000 0.773 223 S HN 0.420 nan 8.310 nan 0.000 0.529 224 G N 1.120 109.974 108.800 0.089 0.000 2.132 224 G HA2 -0.233 3.728 3.960 0.001 0.000 0.228 224 G HA3 -0.233 3.728 3.960 0.001 0.000 0.228 224 G C -0.039 174.949 174.900 0.146 0.000 1.000 224 G CA -0.275 44.899 45.100 0.122 0.000 0.693 224 G HN 0.580 nan 8.290 nan 0.000 0.515 225 R N -0.605 119.951 120.500 0.093 0.000 2.486 225 R HA 0.571 4.911 4.340 0.001 0.000 0.286 225 R C 0.318 176.610 176.300 -0.014 0.000 0.999 225 R CA -0.769 55.366 56.100 0.058 0.000 0.993 225 R CB 1.795 32.097 30.300 0.004 0.000 1.084 225 R HN 0.066 nan 8.270 nan 0.000 0.487 226 V N 3.024 122.906 119.914 -0.052 0.000 2.530 226 V HA 0.017 4.138 4.120 0.001 0.000 0.282 226 V C 0.924 176.881 176.094 -0.229 0.000 1.048 226 V CA 0.079 62.300 62.300 -0.132 0.000 0.997 226 V CB 1.500 33.261 31.823 -0.103 0.000 0.987 226 V HN 0.668 nan 8.190 nan 0.000 0.477 227 V N 3.691 123.431 119.914 -0.290 0.000 3.263 227 V HA 0.524 4.644 4.120 0.001 0.000 0.248 227 V C 0.688 176.572 176.094 -0.350 0.000 1.145 227 V CA 1.304 63.314 62.300 -0.482 0.000 1.107 227 V CB 0.645 32.082 31.823 -0.643 0.000 0.797 227 V HN 0.997 nan 8.190 nan 0.000 0.467 228 A N -0.662 121.994 122.820 -0.274 0.000 2.566 228 A HA 0.735 5.055 4.320 0.001 0.000 0.290 228 A C -1.681 175.809 177.584 -0.157 0.000 1.071 228 A CA -0.443 51.467 52.037 -0.212 0.000 0.658 228 A CB 1.166 19.801 19.000 -0.607 0.000 1.285 228 A HN 0.054 nan 8.150 nan 0.000 0.427 229 I N 0.988 121.500 120.570 -0.098 0.000 2.465 229 I HA 0.421 4.592 4.170 0.001 0.000 0.291 229 I C -0.509 175.573 176.117 -0.059 0.000 1.014 229 I CA -1.070 60.208 61.300 -0.036 0.000 1.093 229 I CB 1.979 40.017 38.000 0.062 0.000 1.267 229 I HN 0.396 nan 8.210 nan 0.000 0.431 230 V N 6.932 126.846 119.914 -0.001 0.000 2.686 230 V HA 0.201 4.322 4.120 0.001 0.000 0.295 230 V C 0.769 176.921 176.094 0.097 0.000 1.055 230 V CA 0.087 62.403 62.300 0.027 0.000 1.050 230 V CB 1.494 33.416 31.823 0.165 0.000 0.984 230 V HN 0.673 nan 8.190 nan 0.000 0.482 231 L N 2.655 123.892 121.223 0.024 0.000 2.806 231 L HA 0.607 4.948 4.340 0.001 0.000 0.242 231 L C 0.919 177.753 176.870 -0.060 0.000 1.068 231 L CA 0.713 55.612 54.840 0.100 0.000 0.923 231 L CB 0.673 42.769 42.059 0.062 0.000 1.364 231 L HN 0.854 nan 8.230 nan 0.000 0.511 232 G N -0.795 107.751 108.800 -0.424 0.000 2.340 232 G HA2 0.510 4.471 3.960 0.001 0.000 0.299 232 G HA3 0.510 4.471 3.960 0.001 0.000 0.299 232 G C -1.756 172.268 174.900 -1.460 0.000 1.291 232 G CA 0.046 44.470 45.100 -1.127 0.000 0.841 232 G HN 0.056 nan 8.290 nan 0.000 0.500 233 G N -1.639 106.231 108.800 -1.550 0.000 2.718 233 G HA2 0.792 4.753 3.960 0.001 0.000 0.295 233 G HA3 0.792 4.753 3.960 0.001 0.000 0.295 233 G C -1.023 173.736 174.900 -0.236 0.000 1.421 233 G CA 0.462 45.117 45.100 -0.742 0.000 0.902 233 G HN 1.774 nan 8.290 nan 0.000 0.501 234 A N 1.592 124.354 122.820 -0.096 0.000 2.323 234 A HA 0.632 4.953 4.320 0.001 0.000 0.305 234 A C -0.472 177.134 177.584 0.038 0.000 1.275 234 A CA -0.642 51.383 52.037 -0.020 0.000 0.804 234 A CB 0.626 19.598 19.000 -0.048 0.000 1.152 234 A HN 0.512 nan 8.150 nan 0.000 0.487 235 D N 2.261 122.708 120.400 0.079 0.000 2.458 235 D HA 0.163 4.803 4.640 0.001 0.000 0.243 235 D C -0.148 176.181 176.300 0.049 0.000 1.146 235 D CA 1.114 55.163 54.000 0.082 0.000 0.877 235 D CB 0.815 41.670 40.800 0.092 0.000 1.176 235 D HN 0.595 nan 8.370 nan 0.000 0.461 236 E N 1.235 121.461 120.200 0.044 0.000 2.373 236 E HA 0.445 4.796 4.350 0.001 0.000 0.251 236 E C 0.728 177.346 176.600 0.031 0.000 0.923 236 E CA -0.774 55.643 56.400 0.028 0.000 0.798 236 E CB 1.443 31.152 29.700 0.015 0.000 1.303 236 E HN 0.596 nan 8.360 nan 0.000 0.412 237 G N 2.633 111.450 108.800 0.029 0.000 2.561 237 G HA2 -0.433 3.527 3.960 0.001 0.000 0.289 237 G HA3 -0.433 3.527 3.960 0.001 0.000 0.289 237 G C 1.031 175.953 174.900 0.037 0.000 1.169 237 G CA 0.620 45.737 45.100 0.028 0.000 0.980 237 G HN 0.641 nan 8.290 nan 0.000 0.550 238 T N -0.645 113.932 114.554 0.038 0.000 3.129 238 T HA 0.504 4.854 4.350 0.001 0.000 0.251 238 T C 1.062 175.799 174.700 0.061 0.000 1.117 238 T CA 1.326 63.454 62.100 0.046 0.000 1.034 238 T CB 0.020 68.913 68.868 0.043 0.000 0.968 238 T HN 0.759 nan 8.240 nan 0.000 0.526 239 R N -0.229 120.309 120.500 0.063 0.000 2.987 239 R HA 0.683 5.024 4.340 0.001 0.000 0.248 239 R C -1.115 175.239 176.300 0.089 0.000 1.264 239 R CA -0.926 55.222 56.100 0.079 0.000 1.026 239 R CB 1.435 31.777 30.300 0.071 0.000 1.286 239 R HN 0.023 nan 8.270 nan 0.000 0.483 240 T N 0.611 115.232 114.554 0.111 0.000 2.879 240 T HA 0.491 4.841 4.350 0.001 0.000 0.290 240 T C -0.998 173.757 174.700 0.091 0.000 0.993 240 T CA -0.683 61.496 62.100 0.132 0.000 0.975 240 T CB 1.763 70.777 68.868 0.242 0.000 0.981 240 T HN 0.641 nan 8.240 nan 0.000 0.439 241 A N 4.019 126.866 122.820 0.044 0.000 2.276 241 A HA 0.723 5.044 4.320 0.001 0.000 0.300 241 A C -0.051 177.514 177.584 -0.032 0.000 1.235 241 A CA -0.600 51.444 52.037 0.012 0.000 0.867 241 A CB 0.012 19.006 19.000 -0.010 0.000 1.137 241 A HN 0.854 nan 8.150 nan 0.000 0.527 242 L N 2.054 123.263 121.223 -0.024 0.000 2.350 242 L HA 0.394 4.735 4.340 0.001 0.000 0.275 242 L C 0.953 177.760 176.870 -0.104 0.000 1.099 242 L CA -0.307 54.464 54.840 -0.116 0.000 0.808 242 L CB 1.564 43.556 42.059 -0.110 0.000 1.149 242 L HN 0.682 nan 8.230 nan 0.000 0.442 243 S N 3.017 118.599 115.700 -0.196 0.000 2.422 243 S HA 0.608 5.079 4.470 0.001 0.000 0.298 243 S C -0.463 174.065 174.600 -0.120 0.000 1.118 243 S CA -0.716 57.397 58.200 -0.145 0.000 1.083 243 S CB 0.383 63.465 63.200 -0.196 0.000 0.971 243 S HN 0.417 nan 8.310 nan 0.000 0.478 244 V N 2.689 122.561 119.914 -0.070 0.000 3.126 244 V HA 0.840 4.960 4.120 0.001 0.000 0.314 244 V C -0.592 175.438 176.094 -0.107 0.000 1.138 244 V CA -0.896 61.349 62.300 -0.092 0.000 1.034 244 V CB 1.635 33.388 31.823 -0.117 0.000 1.075 244 V HN 0.505 nan 8.190 nan 0.000 0.442 245 V N 1.695 121.504 119.914 -0.175 0.000 2.495 245 V HA 0.832 4.952 4.120 0.001 0.000 0.298 245 V C 0.193 176.014 176.094 -0.455 0.000 1.031 245 V CA 0.428 62.519 62.300 -0.350 0.000 0.871 245 V CB 1.796 33.378 31.823 -0.400 0.000 0.988 245 V HN 1.328 nan 8.190 nan 0.000 0.432 246 T N 0.463 114.684 114.554 -0.555 0.000 2.864 246 T HA 0.634 4.984 4.350 0.001 0.000 0.299 246 T C -1.354 173.084 174.700 -0.436 0.000 1.166 246 T CA -0.753 61.206 62.100 -0.235 0.000 1.007 246 T CB 1.975 70.894 68.868 0.084 0.000 1.219 246 T HN 0.543 nan 8.240 nan 0.000 0.506 247 W N 2.009 123.284 121.300 -0.042 0.000 2.702 247 W HA 0.389 5.049 4.660 0.001 0.000 0.331 247 W C 0.257 176.872 176.519 0.161 0.000 1.049 247 W CA -0.894 56.396 57.345 -0.092 0.000 1.230 247 W CB 1.898 31.144 29.460 -0.356 0.000 1.408 247 W HN 0.939 nan 8.180 nan 0.000 0.492 248 N N -0.154 118.703 118.700 0.261 0.000 2.379 248 N HA 0.112 4.853 4.740 0.001 0.000 0.260 248 N C 0.679 176.294 175.510 0.176 0.000 1.254 248 N CA -0.439 52.725 53.050 0.190 0.000 0.958 248 N CB 1.127 39.672 38.487 0.097 0.000 1.208 248 N HN 0.159 nan 8.380 nan 0.000 0.532 249 S N -0.051 115.715 115.700 0.110 0.000 2.407 249 S HA -0.123 4.348 4.470 0.001 0.000 0.235 249 S C 1.068 175.709 174.600 0.069 0.000 1.036 249 S CA 1.229 59.476 58.200 0.080 0.000 1.013 249 S CB -0.163 63.062 63.200 0.040 0.000 0.820 249 S HN 0.523 nan 8.310 nan 0.000 0.476 250 K N 0.565 121.002 120.400 0.062 0.000 2.520 250 K HA 0.252 4.573 4.320 0.001 0.000 0.205 250 K C 1.169 177.799 176.600 0.051 0.000 1.035 250 K CA 0.424 56.739 56.287 0.046 0.000 1.188 250 K CB -0.263 32.257 32.500 0.034 0.000 0.894 250 K HN 0.453 nan 8.250 nan 0.000 0.497 251 G N 1.838 110.686 108.800 0.081 0.000 2.155 251 G HA2 -0.336 3.625 3.960 0.001 0.000 0.257 251 G HA3 -0.336 3.625 3.960 0.001 0.000 0.257 251 G C 0.108 175.089 174.900 0.134 0.000 0.983 251 G CA 0.539 45.689 45.100 0.085 0.000 0.676 251 G HN 0.381 nan 8.290 nan 0.000 0.528 252 K N 1.281 121.742 120.400 0.102 0.000 2.297 252 K HA 0.442 4.762 4.320 0.001 0.000 0.286 252 K C 0.469 177.022 176.600 -0.079 0.000 1.053 252 K CA -0.191 56.113 56.287 0.029 0.000 0.940 252 K CB 0.286 32.794 32.500 0.013 0.000 1.019 252 K HN 0.072 nan 8.250 nan 0.000 0.475 253 T N 5.106 119.467 114.554 -0.321 0.000 2.916 253 T HA 0.213 4.564 4.350 0.001 0.000 0.303 253 T C 0.209 174.485 174.700 -0.706 0.000 1.025 253 T CA 0.102 61.649 62.100 -0.922 0.000 1.142 253 T CB 0.167 68.230 68.868 -1.342 0.000 0.947 253 T HN 0.445 nan 8.240 nan 0.000 0.544 254 I N 2.416 122.648 120.570 -0.563 0.000 2.647 254 I HA 0.463 4.633 4.170 0.001 0.000 0.295 254 I C -0.149 175.889 176.117 -0.132 0.000 1.078 254 I CA -0.917 60.277 61.300 -0.178 0.000 1.048 254 I CB 2.436 40.382 38.000 -0.090 0.000 1.239 254 I HN 0.390 nan 8.210 nan 0.000 0.421 255 K N 3.811 124.241 120.400 0.049 0.000 2.535 255 K HA 0.489 4.810 4.320 0.001 0.000 0.253 255 K C -1.262 175.338 176.600 0.001 0.000 0.953 255 K CA -0.306 55.995 56.287 0.023 0.000 0.863 255 K CB 1.552 34.112 32.500 0.101 0.000 1.111 255 K HN 0.579 nan 8.250 nan 0.000 0.431 256 T N 2.921 117.467 114.554 -0.014 0.000 2.743 256 T HA 0.262 4.613 4.350 0.001 0.000 0.292 256 T C -0.781 173.900 174.700 -0.030 0.000 0.972 256 T CA -0.233 61.862 62.100 -0.007 0.000 0.967 256 T CB 1.212 70.094 68.868 0.023 0.000 0.926 256 T HN 0.441 nan 8.240 nan 0.000 0.459 257 T N 6.391 120.920 114.554 -0.042 0.000 2.934 257 T HA 0.404 4.755 4.350 0.001 0.000 0.328 257 T C -2.213 172.450 174.700 -0.062 0.000 1.068 257 T CA -1.144 60.916 62.100 -0.066 0.000 1.018 257 T CB 1.149 69.974 68.868 -0.073 0.000 1.009 257 T HN 0.374 nan 8.240 nan 0.000 0.471 258 P HA 0.111 nan 4.420 nan 0.000 0.271 258 P C 0.003 177.269 177.300 -0.056 0.000 1.233 258 P CA -0.452 62.615 63.100 -0.055 0.000 0.789 258 P CB 0.851 32.519 31.700 -0.054 0.000 0.951 259 E N 0.104 120.279 120.200 -0.042 0.000 2.376 259 E HA 0.199 4.550 4.350 0.001 0.000 0.266 259 E C 0.873 177.451 176.600 -0.036 0.000 1.009 259 E CA 0.580 56.958 56.400 -0.037 0.000 0.902 259 E CB -0.365 29.319 29.700 -0.027 0.000 0.972 259 E HN 0.779 nan 8.360 nan 0.000 0.439 260 G N 3.575 112.353 108.800 -0.037 0.000 2.143 260 G HA2 -0.257 3.704 3.960 0.001 0.000 0.248 260 G HA3 -0.257 3.704 3.960 0.001 0.000 0.248 260 G C 0.339 175.210 174.900 -0.047 0.000 0.991 260 G CA 0.453 45.534 45.100 -0.032 0.000 0.689 260 G HN 0.597 nan 8.290 nan 0.000 0.522 261 T N 1.371 115.877 114.554 -0.080 0.000 2.928 261 T HA 0.422 4.772 4.350 0.001 0.000 0.305 261 T C 0.522 175.137 174.700 -0.141 0.000 1.035 261 T CA 0.875 62.894 62.100 -0.136 0.000 1.145 261 T CB 0.780 69.546 68.868 -0.171 0.000 0.963 261 T HN 0.679 nan 8.240 nan 0.000 0.545 262 E N 2.952 123.049 120.200 -0.173 0.000 2.171 262 E HA 0.329 4.680 4.350 0.001 0.000 0.271 262 E C -0.919 175.517 176.600 -0.273 0.000 0.916 262 E CA -0.922 55.407 56.400 -0.118 0.000 0.774 262 E CB 1.353 31.082 29.700 0.050 0.000 1.128 262 E HN 0.523 nan 8.360 nan 0.000 0.403 263 E N 3.379 123.439 120.200 -0.234 0.000 2.290 263 E HA 0.072 4.422 4.350 0.001 0.000 0.277 263 E C -0.658 175.964 176.600 0.036 0.000 1.035 263 E CA -0.338 55.859 56.400 -0.338 0.000 0.873 263 E CB 0.599 29.877 29.700 -0.703 0.000 1.029 263 E HN 0.439 nan 8.360 nan 0.000 0.419 264 W N 0.000 121.368 121.300 0.113 0.000 2.388 264 W HA 0.000 4.661 4.660 0.002 0.000 0.303 264 W CA 0.000 57.454 57.345 0.181 0.000 1.226 264 W CB 0.000 29.566 29.460 0.176 0.000 1.126 264 W HN 0.000 nan 8.180 nan 0.000 0.535