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 2huh_1_A DATA FIRST_RESID 81 DATA SEQUENCE RQPEVRGGDT LNVFLAYVPE DAKAXXTTPF EAYLVNDSNY YLYYTYLSAE DATA SEQUENCE GKAWNNRSHG LVEPNTKLLL EEFTKDVLNE XERVAVQLIA FKDGKPAAIK DATA SEQUENCE PAVSVELRID TVKFYKLHTF SASDFFEEPA LIYDIVKDDV PAKQVYV 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 81 R HA 0.000 nan 4.340 nan 0.000 0.208 81 R C 0.000 176.289 176.300 -0.019 0.000 0.893 81 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 81 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 82 Q N 2.676 122.460 119.800 -0.027 0.000 2.293 82 Q HA 0.362 4.701 4.340 -0.003 0.000 0.251 82 Q C -1.750 174.227 176.000 -0.038 0.000 0.930 82 Q CA -1.430 54.353 55.803 -0.033 0.000 0.893 82 Q CB 0.635 29.349 28.738 -0.040 0.000 1.215 82 Q HN 0.391 nan 8.270 nan 0.000 0.425 83 P HA 0.200 nan 4.420 nan 0.000 0.276 83 P C -0.523 176.748 177.300 -0.050 0.000 1.261 83 P CA -0.469 62.608 63.100 -0.037 0.000 0.800 83 P CB 1.024 32.706 31.700 -0.029 0.000 1.066 84 E N -0.626 119.540 120.200 -0.055 0.000 2.438 84 E HA 0.155 4.503 4.350 -0.003 0.000 0.261 84 E C -0.373 176.200 176.600 -0.045 0.000 1.103 84 E CA -0.305 56.057 56.400 -0.065 0.000 0.959 84 E CB 0.424 30.080 29.700 -0.072 0.000 0.958 84 E HN 0.130 nan 8.360 nan 0.000 0.447 85 V N 1.848 121.737 119.914 -0.041 0.000 2.481 85 V HA 0.345 4.463 4.120 -0.003 0.000 0.286 85 V C 0.748 176.834 176.094 -0.013 0.000 1.042 85 V CA -0.432 61.854 62.300 -0.023 0.000 0.928 85 V CB 1.210 33.023 31.823 -0.017 0.000 0.986 85 V HN 0.798 nan 8.190 nan 0.000 0.462 86 R N 2.607 123.103 120.500 -0.007 0.000 2.538 86 R HA 0.442 4.780 4.340 -0.003 0.000 0.282 86 R C 1.512 177.818 176.300 0.010 0.000 1.009 86 R CA 0.691 56.791 56.100 -0.000 0.000 1.063 86 R CB -1.092 29.207 30.300 -0.001 0.000 0.945 86 R HN 2.182 nan 8.270 nan 0.000 0.414 87 G N 0.750 109.559 108.800 0.016 0.000 2.199 87 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.254 87 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.254 87 G C 1.460 176.383 174.900 0.038 0.000 0.982 87 G CA 0.819 45.935 45.100 0.027 0.000 0.632 87 G HN 1.803 nan 8.290 nan 0.000 0.529 88 G N -0.122 108.696 108.800 0.031 0.000 2.848 88 G HA2 0.267 4.225 3.960 -0.003 0.000 0.208 88 G HA3 0.267 4.225 3.960 -0.003 0.000 0.208 88 G C 0.909 175.862 174.900 0.088 0.000 1.152 88 G CA 1.217 46.342 45.100 0.040 0.000 0.789 88 G HN 0.430 nan 8.290 nan 0.000 0.531 89 D N 0.275 120.733 120.400 0.097 0.000 2.349 89 D HA 0.043 4.682 4.640 -0.003 0.000 0.224 89 D C 0.796 177.209 176.300 0.189 0.000 1.029 89 D CA 0.497 54.620 54.000 0.205 0.000 0.879 89 D CB 0.226 41.108 40.800 0.137 0.000 0.906 89 D HN 0.057 nan 8.370 nan 0.000 0.528 90 T N 1.385 115.995 114.554 0.093 0.000 2.780 90 T HA 0.236 4.584 4.350 -0.003 0.000 0.294 90 T C 0.064 174.766 174.700 0.003 0.000 0.949 90 T CA -0.643 61.478 62.100 0.035 0.000 1.074 90 T CB 1.353 70.239 68.868 0.030 0.000 0.910 90 T HN -0.110 nan 8.240 nan 0.000 0.501 91 L N 5.132 126.310 121.223 -0.075 0.000 2.361 91 L HA 0.336 4.675 4.340 -0.003 0.000 0.278 91 L C -0.145 176.647 176.870 -0.130 0.000 1.113 91 L CA 0.234 54.995 54.840 -0.132 0.000 0.849 91 L CB 0.040 41.960 42.059 -0.232 0.000 1.155 91 L HN 0.521 nan 8.230 nan 0.000 0.452 92 N N 4.502 123.108 118.700 -0.157 0.000 2.504 92 N HA 0.480 5.218 4.740 -0.003 0.000 0.280 92 N C -1.626 173.561 175.510 -0.537 0.000 1.052 92 N CA -0.271 52.604 53.050 -0.292 0.000 0.887 92 N CB 2.302 40.771 38.487 -0.030 0.000 1.323 92 N HN 0.283 nan 8.380 nan 0.000 0.509 93 V N 2.970 122.380 119.914 -0.840 0.000 2.760 93 V HA 0.618 4.736 4.120 -0.003 0.000 0.309 93 V C -1.068 174.453 176.094 -0.954 0.000 1.077 93 V CA -0.651 61.226 62.300 -0.705 0.000 0.910 93 V CB 1.541 33.160 31.823 -0.340 0.000 1.008 93 V HN 0.395 nan 8.190 nan 0.000 0.424 94 F N 3.751 123.640 119.950 -0.101 0.000 2.576 94 F HA 0.720 5.246 4.527 -0.003 0.000 0.313 94 F C -0.493 175.246 175.800 -0.101 0.000 1.078 94 F CA -0.948 57.017 58.000 -0.058 0.000 0.921 94 F CB 1.931 40.907 39.000 -0.039 0.000 1.232 94 F HN 0.334 nan 8.300 nan 0.000 0.459 95 L N 2.779 124.070 121.223 0.113 0.000 2.272 95 L HA 0.873 5.211 4.340 -0.003 0.000 0.289 95 L C -0.685 176.157 176.870 -0.047 0.000 1.032 95 L CA -0.436 54.363 54.840 -0.068 0.000 0.810 95 L CB 0.563 42.559 42.059 -0.104 0.000 1.205 95 L HN 0.697 nan 8.230 nan 0.000 0.422 96 A N 4.601 127.336 122.820 -0.141 0.000 2.355 96 A HA 0.725 5.043 4.320 -0.003 0.000 0.317 96 A C -1.757 175.692 177.584 -0.225 0.000 1.094 96 A CA -0.386 51.616 52.037 -0.059 0.000 0.764 96 A CB 0.691 19.785 19.000 0.157 0.000 1.230 96 A HN 0.619 nan 8.150 nan 0.000 0.448 97 Y N 0.961 121.302 120.300 0.068 0.000 2.364 97 Y HA 0.569 5.117 4.550 -0.003 0.000 0.340 97 Y C -0.066 175.885 175.900 0.085 0.000 0.975 97 Y CA -0.650 57.544 58.100 0.157 0.000 1.089 97 Y CB 2.268 40.872 38.460 0.239 0.000 1.192 97 Y HN 0.430 nan 8.280 nan 0.000 0.454 98 V N 4.557 124.674 119.914 0.338 0.000 2.760 98 V HA 0.477 4.595 4.120 -0.003 0.000 0.309 98 V C -2.500 173.731 176.094 0.229 0.000 1.077 98 V CA -2.481 59.933 62.300 0.190 0.000 0.910 98 V CB 2.226 33.884 31.823 -0.276 0.000 1.008 98 V HN 0.532 nan 8.190 nan 0.000 0.424 99 P HA 0.132 nan 4.420 nan 0.000 0.271 99 P C 0.477 177.623 177.300 -0.257 0.000 1.218 99 P CA 0.090 62.949 63.100 -0.402 0.000 0.780 99 P CB 1.268 32.699 31.700 -0.448 0.000 0.901 100 E N 1.366 121.370 120.200 -0.327 0.000 2.106 100 E HA -0.179 4.169 4.350 -0.003 0.000 0.192 100 E C -0.311 176.202 176.600 -0.146 0.000 0.984 100 E CA 1.395 57.690 56.400 -0.175 0.000 0.806 100 E CB 0.100 29.695 29.700 -0.176 0.000 0.750 100 E HN 0.378 nan 8.360 nan 0.000 0.458 101 D N -1.175 119.102 120.400 -0.205 0.000 2.330 101 D HA 0.293 4.931 4.640 -0.003 0.000 0.249 101 D C 0.025 176.223 176.300 -0.169 0.000 1.306 101 D CA 0.113 54.026 54.000 -0.146 0.000 0.956 101 D CB 1.161 41.887 40.800 -0.123 0.000 1.261 101 D HN 0.010 nan 8.370 nan 0.000 0.544 102 A N 3.476 126.217 122.820 -0.133 0.000 2.121 102 A HA -0.104 4.214 4.320 -0.003 0.000 0.218 102 A C 1.697 179.221 177.584 -0.099 0.000 1.154 102 A CA 0.995 52.954 52.037 -0.131 0.000 0.679 102 A CB -0.047 18.901 19.000 -0.086 0.000 0.795 102 A HN 0.465 nan 8.150 nan 0.000 0.458 103 K N -0.669 119.685 120.400 -0.078 0.000 2.459 103 K HA 0.334 4.652 4.320 -0.003 0.000 0.193 103 K C 0.610 177.175 176.600 -0.058 0.000 1.030 103 K CA 0.510 56.763 56.287 -0.057 0.000 1.026 103 K CB 0.054 32.529 32.500 -0.042 0.000 0.809 103 K HN 0.486 nan 8.250 nan 0.000 0.504 108 T N 5.022 119.482 114.554 -0.157 0.000 2.916 108 T HA 0.487 4.836 4.350 -0.003 0.000 0.303 108 T C -2.312 172.177 174.700 -0.352 0.000 1.025 108 T CA -0.887 61.047 62.100 -0.278 0.000 1.142 108 T CB 0.688 69.306 68.868 -0.415 0.000 0.947 108 T HN 0.268 nan 8.240 nan 0.000 0.544 109 P HA 0.427 nan 4.420 nan 0.000 0.282 109 P C -1.025 175.891 177.300 -0.641 0.000 1.287 109 P CA -0.479 62.437 63.100 -0.306 0.000 0.792 109 P CB 0.568 32.169 31.700 -0.165 0.000 1.163 110 F N -1.388 118.288 119.950 -0.458 0.000 2.579 110 F HA 0.431 4.956 4.527 -0.003 0.000 0.324 110 F C 0.597 176.087 175.800 -0.516 0.000 1.058 110 F CA -0.533 57.176 58.000 -0.484 0.000 0.944 110 F CB 1.893 40.559 39.000 -0.558 0.000 1.245 110 F HN 0.189 nan 8.300 nan 0.000 0.477 111 E N 0.826 121.021 120.200 -0.009 0.000 2.210 111 E HA 0.695 5.043 4.350 -0.003 0.000 0.266 111 E C -1.244 175.411 176.600 0.092 0.000 0.883 111 E CA -1.013 55.358 56.400 -0.048 0.000 0.761 111 E CB 2.087 31.694 29.700 -0.156 0.000 1.156 111 E HN 0.607 nan 8.360 nan 0.000 0.412 112 A N 3.169 126.028 122.820 0.064 0.000 2.292 112 A HA 0.631 4.949 4.320 -0.003 0.000 0.319 112 A C -1.456 175.879 177.584 -0.415 0.000 1.206 112 A CA -0.355 51.624 52.037 -0.097 0.000 0.835 112 A CB 0.253 19.290 19.000 0.061 0.000 1.164 112 A HN 0.578 nan 8.150 nan 0.000 0.505 113 Y N 0.790 120.955 120.300 -0.225 0.000 2.499 113 Y HA 0.548 5.096 4.550 -0.003 0.000 0.347 113 Y C -0.320 175.423 175.900 -0.262 0.000 0.987 113 Y CA -0.871 57.136 58.100 -0.155 0.000 1.044 113 Y CB 2.077 40.560 38.460 0.039 0.000 1.245 113 Y HN 0.581 nan 8.280 nan 0.000 0.461 114 L N 3.126 124.272 121.223 -0.128 0.000 2.264 114 L HA 0.601 4.939 4.340 -0.003 0.000 0.289 114 L C -1.082 175.704 176.870 -0.141 0.000 1.044 114 L CA -0.462 54.243 54.840 -0.224 0.000 0.807 114 L CB 0.832 42.617 42.059 -0.457 0.000 1.192 114 L HN 0.452 nan 8.230 nan 0.000 0.425 115 V N 4.960 124.792 119.914 -0.137 0.000 2.347 115 V HA 0.364 4.482 4.120 -0.003 0.000 0.280 115 V C -0.128 175.830 176.094 -0.227 0.000 1.021 115 V CA -0.666 61.498 62.300 -0.226 0.000 0.847 115 V CB 1.263 32.859 31.823 -0.379 0.000 0.990 115 V HN 0.762 nan 8.190 nan 0.000 0.444 116 N N 3.396 121.962 118.700 -0.224 0.000 2.817 116 N HA 0.150 4.888 4.740 -0.003 0.000 0.234 116 N C -0.338 175.076 175.510 -0.160 0.000 1.066 116 N CA -0.401 52.534 53.050 -0.192 0.000 0.926 116 N CB 0.770 39.154 38.487 -0.172 0.000 1.176 116 N HN 0.618 nan 8.380 nan 0.000 0.506 117 D N 1.871 122.199 120.400 -0.120 0.000 2.713 117 D HA 0.176 4.814 4.640 -0.003 0.000 0.229 117 D C -0.900 175.395 176.300 -0.009 0.000 1.136 117 D CA 0.000 53.991 54.000 -0.016 0.000 1.010 117 D CB -0.398 40.507 40.800 0.175 0.000 1.084 117 D HN 0.448 nan 8.370 nan 0.000 0.495 118 S N 0.743 116.419 115.700 -0.039 0.000 2.587 118 S HA 0.296 4.764 4.470 -0.003 0.000 0.269 118 S C 0.145 174.728 174.600 -0.027 0.000 1.154 118 S CA -0.953 57.248 58.200 0.001 0.000 0.824 118 S CB 0.854 64.068 63.200 0.024 0.000 1.118 118 S HN 0.024 nan 8.310 nan 0.000 0.462 119 N N -0.086 118.623 118.700 0.015 0.000 2.383 119 N HA 0.213 4.951 4.740 -0.003 0.000 0.192 119 N C -1.031 174.335 175.510 -0.241 0.000 1.141 119 N CA 0.372 53.349 53.050 -0.121 0.000 0.851 119 N CB -0.334 38.067 38.487 -0.143 0.000 0.976 119 N HN 0.546 nan 8.380 nan 0.000 0.465 120 Y N -0.331 119.844 120.300 -0.209 0.000 2.376 120 Y HA 0.272 4.820 4.550 -0.003 0.000 0.325 120 Y C 0.278 175.928 175.900 -0.416 0.000 1.199 120 Y CA -0.823 57.129 58.100 -0.246 0.000 1.206 120 Y CB 0.512 38.874 38.460 -0.162 0.000 1.229 120 Y HN -0.049 nan 8.280 nan 0.000 0.480 121 Y N 2.185 122.203 120.300 -0.470 0.000 2.336 121 Y HA 0.364 4.912 4.550 -0.003 0.000 0.331 121 Y C -0.161 175.385 175.900 -0.591 0.000 1.211 121 Y CA -0.083 57.607 58.100 -0.683 0.000 1.346 121 Y CB 0.407 38.100 38.460 -1.278 0.000 1.271 121 Y HN 0.249 nan 8.280 nan 0.000 0.538 122 L N 3.090 124.209 121.223 -0.173 0.000 2.362 122 L HA 0.440 4.779 4.340 -0.003 0.000 0.271 122 L C -1.320 175.604 176.870 0.090 0.000 1.002 122 L CA -1.134 53.716 54.840 0.017 0.000 0.818 122 L CB 1.402 43.499 42.059 0.064 0.000 1.298 122 L HN 0.486 nan 8.230 nan 0.000 0.420 123 Y N 1.895 122.422 120.300 0.379 0.000 2.342 123 Y HA 0.528 5.077 4.550 -0.002 0.000 0.334 123 Y C -0.228 175.823 175.900 0.251 0.000 1.067 123 Y CA -0.682 57.593 58.100 0.292 0.000 1.128 123 Y CB 1.465 40.048 38.460 0.205 0.000 1.200 123 Y HN 0.417 nan 8.280 nan 0.000 0.464 124 Y N -0.896 119.579 120.300 0.292 0.000 2.615 124 Y HA 0.848 5.397 4.550 -0.002 0.000 0.341 124 Y C -1.007 175.014 175.900 0.201 0.000 1.089 124 Y CA -1.466 56.747 58.100 0.189 0.000 1.049 124 Y CB 1.392 39.928 38.460 0.126 0.000 1.296 124 Y HN 0.533 nan 8.280 nan 0.000 0.470 125 T N -0.288 114.315 114.554 0.081 0.000 2.900 125 T HA 0.535 4.883 4.350 -0.003 0.000 0.295 125 T C -2.070 172.869 174.700 0.398 0.000 1.044 125 T CA -0.632 61.527 62.100 0.097 0.000 0.995 125 T CB 1.946 70.831 68.868 0.027 0.000 1.072 125 T HN 0.877 nan 8.240 nan 0.000 0.473 126 Y N 2.638 123.091 120.300 0.256 0.000 2.326 126 Y HA 0.700 5.249 4.550 -0.003 0.000 0.329 126 Y C -1.816 174.185 175.900 0.168 0.000 0.973 126 Y CA -1.968 56.265 58.100 0.222 0.000 1.162 126 Y CB 0.751 39.368 38.460 0.260 0.000 1.147 126 Y HN 0.822 nan 8.280 nan 0.000 0.456 127 L N 5.077 126.268 121.223 -0.054 0.000 2.354 127 L HA 0.804 5.142 4.340 -0.003 0.000 0.264 127 L C -0.500 176.391 176.870 0.034 0.000 1.008 127 L CA -1.150 53.692 54.840 0.003 0.000 0.819 127 L CB 2.367 44.523 42.059 0.160 0.000 1.339 127 L HN 0.645 nan 8.230 nan 0.000 0.420 128 S N 0.217 115.954 115.700 0.061 0.000 2.526 128 S HA 0.836 5.305 4.470 -0.003 0.000 0.293 128 S C -0.479 173.994 174.600 -0.213 0.000 1.092 128 S CA -0.801 57.370 58.200 -0.048 0.000 0.980 128 S CB 1.976 65.052 63.200 -0.206 0.000 1.048 128 S HN 0.776 nan 8.310 nan 0.000 0.483 129 A N 1.360 123.765 122.820 -0.693 0.000 2.388 129 A HA 0.628 4.946 4.320 -0.003 0.000 0.257 129 A C 0.195 177.430 177.584 -0.581 0.000 1.095 129 A CA -0.409 50.919 52.037 -1.181 0.000 0.791 129 A CB 0.219 18.374 19.000 -1.409 0.000 1.029 129 A HN 0.932 nan 8.150 nan 0.000 0.489 130 E N 2.125 122.029 120.200 -0.493 0.000 2.432 130 E HA 0.462 4.810 4.350 -0.003 0.000 0.272 130 E C 0.505 176.955 176.600 -0.250 0.000 0.937 130 E CA 0.233 56.459 56.400 -0.290 0.000 0.812 130 E CB 0.341 29.923 29.700 -0.196 0.000 1.377 130 E HN 1.765 nan 8.360 nan 0.000 0.399 131 G N 2.794 111.460 108.800 -0.224 0.000 2.536 131 G HA2 -0.363 3.596 3.960 -0.003 0.000 0.280 131 G HA3 -0.363 3.596 3.960 -0.003 0.000 0.280 131 G C 0.559 175.353 174.900 -0.176 0.000 1.152 131 G CA 0.195 45.199 45.100 -0.160 0.000 0.970 131 G HN 0.427 nan 8.290 nan 0.000 0.549 132 K N 0.853 121.187 120.400 -0.110 0.000 2.404 132 K HA 0.721 5.040 4.320 -0.003 0.000 0.194 132 K C 1.015 177.596 176.600 -0.033 0.000 1.023 132 K CA 1.480 57.732 56.287 -0.057 0.000 1.094 132 K CB 0.386 32.879 32.500 -0.011 0.000 0.841 132 K HN 1.472 nan 8.250 nan 0.000 0.523 133 A N -0.270 122.482 122.820 -0.113 0.000 2.347 133 A HA 0.896 5.214 4.320 -0.003 0.000 0.301 133 A C -1.546 175.910 177.584 -0.213 0.000 1.163 133 A CA -0.860 51.171 52.037 -0.010 0.000 0.860 133 A CB 0.824 19.829 19.000 0.009 0.000 1.367 133 A HN 0.409 nan 8.150 nan 0.000 0.461 134 W N -0.098 121.177 121.300 -0.041 0.000 3.022 134 W HA 0.514 5.172 4.660 -0.003 0.000 0.335 134 W C -0.735 175.750 176.519 -0.057 0.000 1.133 134 W CA -0.341 56.972 57.345 -0.053 0.000 1.219 134 W CB 1.691 31.122 29.460 -0.048 0.000 1.409 134 W HN 0.564 nan 8.180 nan 0.000 0.507 135 N N 2.406 121.186 118.700 0.135 0.000 2.362 135 N HA 0.142 4.880 4.740 -0.003 0.000 0.298 135 N C -0.963 174.580 175.510 0.056 0.000 1.048 135 N CA -0.675 52.409 53.050 0.058 0.000 0.858 135 N CB 1.509 39.989 38.487 -0.013 0.000 1.218 135 N HN 0.361 nan 8.380 nan 0.000 0.488 136 N N 1.490 120.219 118.700 0.049 0.000 2.430 136 N HA 0.118 4.856 4.740 -0.003 0.000 0.265 136 N C 0.612 176.150 175.510 0.046 0.000 1.100 136 N CA 0.131 53.214 53.050 0.054 0.000 0.961 136 N CB 0.703 39.230 38.487 0.067 0.000 1.075 136 N HN 0.460 nan 8.380 nan 0.000 0.478 137 R N 1.144 121.649 120.500 0.009 0.000 2.206 137 R HA 0.168 4.506 4.340 -0.003 0.000 0.198 137 R C 0.040 176.439 176.300 0.166 0.000 0.986 137 R CA 0.074 56.189 56.100 0.025 0.000 1.029 137 R CB 0.345 30.553 30.300 -0.154 0.000 0.966 137 R HN 0.453 nan 8.270 nan 0.000 0.487 138 S N -0.094 115.759 115.700 0.256 0.000 2.558 138 S HA 0.348 4.816 4.470 -0.003 0.000 0.277 138 S C -1.941 172.798 174.600 0.232 0.000 1.143 138 S CA -0.918 57.448 58.200 0.276 0.000 0.865 138 S CB 1.143 64.606 63.200 0.438 0.000 1.102 138 S HN 0.493 nan 8.310 nan 0.000 0.454 139 H N 0.337 119.371 119.070 -0.060 0.000 3.042 139 H HA 0.871 5.426 4.556 -0.002 0.000 0.346 139 H C -0.017 175.026 175.328 -0.475 0.000 1.294 139 H CA -0.238 55.480 56.048 -0.549 0.000 1.141 139 H CB 0.928 30.521 29.762 -0.282 0.000 1.872 139 H HN 1.226 nan 8.280 nan 0.000 0.541 140 G N -0.066 108.388 108.800 -0.578 0.000 2.373 140 G HA2 0.292 4.250 3.960 -0.003 0.000 0.250 140 G HA3 0.292 4.250 3.960 -0.003 0.000 0.250 140 G C -2.090 172.983 174.900 0.287 0.000 1.304 140 G CA -0.536 44.567 45.100 0.005 0.000 0.948 140 G HN 0.762 nan 8.290 nan 0.000 0.474 141 L N 0.484 121.939 121.223 0.386 0.000 2.317 141 L HA 0.835 5.173 4.340 -0.003 0.000 0.281 141 L C -0.434 176.606 176.870 0.283 0.000 1.024 141 L CA -0.760 54.274 54.840 0.324 0.000 0.810 141 L CB 1.977 44.186 42.059 0.249 0.000 1.240 141 L HN 0.555 nan 8.230 nan 0.000 0.427 142 V N 4.078 124.102 119.914 0.183 0.000 2.448 142 V HA 0.437 4.556 4.120 -0.003 0.000 0.295 142 V C -0.043 176.022 176.094 -0.048 0.000 1.025 142 V CA -0.806 61.522 62.300 0.047 0.000 0.859 142 V CB 1.406 33.205 31.823 -0.040 0.000 0.988 142 V HN 0.796 nan 8.190 nan 0.000 0.431 143 E N 4.846 124.992 120.200 -0.091 0.000 2.392 143 E HA 0.250 4.598 4.350 -0.003 0.000 0.256 143 E C -2.439 173.906 176.600 -0.424 0.000 1.145 143 E CA -1.593 54.617 56.400 -0.316 0.000 0.929 143 E CB 0.412 30.006 29.700 -0.177 0.000 0.998 143 E HN 0.461 nan 8.360 nan 0.000 0.442 144 P HA -0.077 nan 4.420 nan 0.000 0.266 144 P C -0.799 176.349 177.300 -0.254 0.000 1.195 144 P CA 0.261 63.106 63.100 -0.425 0.000 0.768 144 P CB 0.315 31.730 31.700 -0.475 0.000 0.838 145 N N -1.301 117.290 118.700 -0.183 0.000 2.727 145 N HA -0.162 4.576 4.740 -0.003 0.000 0.249 145 N C -0.135 175.295 175.510 -0.132 0.000 1.048 145 N CA 1.319 54.290 53.050 -0.131 0.000 0.714 145 N CB -1.330 37.093 38.487 -0.107 0.000 0.959 145 N HN 0.488 nan 8.380 nan 0.000 0.544 146 T N -0.970 113.494 114.554 -0.150 0.000 2.754 146 T HA 0.582 4.930 4.350 -0.003 0.000 0.296 146 T C -1.299 173.309 174.700 -0.152 0.000 1.205 146 T CA -0.783 61.235 62.100 -0.136 0.000 1.009 146 T CB 1.794 70.598 68.868 -0.107 0.000 1.368 146 T HN 0.322 nan 8.240 nan 0.000 0.509 147 K N 1.089 121.417 120.400 -0.119 0.000 2.395 147 K HA 0.833 5.151 4.320 -0.003 0.000 0.247 147 K C -1.848 174.764 176.600 0.019 0.000 0.973 147 K CA -1.018 55.219 56.287 -0.084 0.000 0.828 147 K CB 2.028 34.450 32.500 -0.129 0.000 1.272 147 K HN 0.368 nan 8.250 nan 0.000 0.439 148 L N 2.473 123.729 121.223 0.055 0.000 2.409 148 L HA 0.371 4.710 4.340 -0.003 0.000 0.272 148 L C -1.462 175.469 176.870 0.101 0.000 0.980 148 L CA -0.954 53.922 54.840 0.060 0.000 0.826 148 L CB 1.791 43.822 42.059 -0.046 0.000 1.268 148 L HN 0.791 nan 8.230 nan 0.000 0.407 149 L N 5.408 126.681 121.223 0.084 0.000 2.433 149 L HA 0.225 4.564 4.340 -0.003 0.000 0.275 149 L C 0.365 177.172 176.870 -0.105 0.000 1.128 149 L CA 0.685 55.423 54.840 -0.169 0.000 0.875 149 L CB 0.431 42.413 42.059 -0.128 0.000 1.171 149 L HN 0.813 nan 8.230 nan 0.000 0.463 150 L N 3.136 124.265 121.223 -0.157 0.000 2.202 150 L HA 0.289 4.628 4.340 -0.003 0.000 0.205 150 L C 0.647 177.574 176.870 0.095 0.000 1.083 150 L CA 0.388 55.224 54.840 -0.007 0.000 0.790 150 L CB -0.034 41.959 42.059 -0.109 0.000 0.942 150 L HN 0.719 nan 8.230 nan 0.000 0.452 151 E N -0.318 119.925 120.200 0.072 0.000 2.400 151 E HA 0.166 4.514 4.350 -0.003 0.000 0.285 151 E C -1.497 175.231 176.600 0.213 0.000 1.005 151 E CA -0.435 56.083 56.400 0.197 0.000 0.816 151 E CB 1.903 31.806 29.700 0.339 0.000 1.220 151 E HN 0.029 nan 8.360 nan 0.000 0.426 152 E N 3.707 124.024 120.200 0.195 0.000 2.199 152 E HA 0.552 4.900 4.350 -0.003 0.000 0.269 152 E C -1.490 175.268 176.600 0.264 0.000 0.899 152 E CA -0.672 55.813 56.400 0.141 0.000 0.772 152 E CB 0.926 30.643 29.700 0.028 0.000 1.155 152 E HN 0.365 nan 8.360 nan 0.000 0.408 153 F N 0.053 120.078 119.950 0.124 0.000 2.631 153 F HA 0.514 5.040 4.527 -0.003 0.000 0.308 153 F C -0.431 175.454 175.800 0.141 0.000 1.097 153 F CA -1.022 57.045 58.000 0.112 0.000 0.952 153 F CB 0.914 39.976 39.000 0.104 0.000 1.307 153 F HN 0.253 nan 8.300 nan 0.000 0.450 154 T N -1.512 113.183 114.554 0.237 0.000 2.847 154 T HA 0.349 4.697 4.350 -0.003 0.000 0.279 154 T C 0.628 175.480 174.700 0.254 0.000 0.984 154 T CA -0.807 61.395 62.100 0.170 0.000 0.988 154 T CB 1.475 70.407 68.868 0.106 0.000 1.040 154 T HN 0.816 nan 8.240 nan 0.000 0.528 155 K N 0.641 121.139 120.400 0.163 0.000 2.280 155 K HA -0.118 4.200 4.320 -0.003 0.000 0.202 155 K C 1.938 178.574 176.600 0.059 0.000 1.047 155 K CA 1.450 57.777 56.287 0.068 0.000 0.942 155 K CB -0.204 32.276 32.500 -0.034 0.000 0.739 155 K HN 0.761 nan 8.250 nan 0.000 0.457 156 D N 0.630 121.078 120.400 0.080 0.000 2.221 156 D HA -0.140 4.498 4.640 -0.003 0.000 0.204 156 D C 1.615 177.926 176.300 0.018 0.000 0.982 156 D CA 0.940 54.970 54.000 0.051 0.000 0.857 156 D CB -0.236 40.594 40.800 0.050 0.000 0.934 156 D HN 0.009 nan 8.370 nan 0.000 0.475 157 V N 1.079 121.017 119.914 0.040 0.000 2.970 157 V HA -0.130 3.989 4.120 -0.003 0.000 0.260 157 V C 2.635 178.623 176.094 -0.177 0.000 1.100 157 V CA 0.530 62.804 62.300 -0.044 0.000 1.122 157 V CB -0.535 31.294 31.823 0.010 0.000 0.721 157 V HN 0.193 nan 8.190 nan 0.000 0.483 158 L N 1.632 122.750 121.223 -0.175 0.000 2.127 158 L HA -0.202 4.136 4.340 -0.003 0.000 0.211 158 L C 2.396 179.145 176.870 -0.200 0.000 1.089 158 L CA 1.875 56.543 54.840 -0.286 0.000 0.757 158 L CB -0.792 41.090 42.059 -0.294 0.000 0.899 158 L HN 0.621 nan 8.230 nan 0.000 0.434 159 N N -0.444 118.181 118.700 -0.124 0.000 2.453 159 N HA -0.130 4.608 4.740 -0.003 0.000 0.183 159 N C 0.549 175.982 175.510 -0.128 0.000 1.041 159 N CA 0.625 53.614 53.050 -0.102 0.000 0.900 159 N CB -0.221 38.228 38.487 -0.063 0.000 0.961 159 N HN 0.439 nan 8.380 nan 0.000 0.443 163 R N 1.593 122.018 120.500 -0.124 0.000 2.538 163 R HA 0.496 4.834 4.340 -0.003 0.000 0.292 163 R C -1.011 175.269 176.300 -0.033 0.000 1.008 163 R CA -0.383 55.675 56.100 -0.070 0.000 0.896 163 R CB 2.017 32.249 30.300 -0.113 0.000 1.187 163 R HN 0.052 nan 8.270 nan 0.000 0.440 164 V N 0.153 120.134 119.914 0.112 0.000 3.126 164 V HA 1.040 5.158 4.120 -0.003 0.000 0.314 164 V C -1.080 175.228 176.094 0.355 0.000 1.138 164 V CA -0.738 61.696 62.300 0.223 0.000 1.034 164 V CB 1.926 33.848 31.823 0.164 0.000 1.075 164 V HN 0.881 nan 8.190 nan 0.000 0.442 165 A N 0.864 123.875 122.820 0.318 0.000 2.572 165 A HA 0.888 5.206 4.320 -0.003 0.000 0.295 165 A C -1.265 176.445 177.584 0.211 0.000 1.072 165 A CA -0.603 51.529 52.037 0.159 0.000 0.691 165 A CB 2.067 20.980 19.000 -0.146 0.000 1.291 165 A HN 1.514 nan 8.150 nan 0.000 0.404 166 V N 2.001 122.008 119.914 0.155 0.000 2.487 166 V HA 0.488 4.607 4.120 -0.003 0.000 0.298 166 V C -0.430 175.719 176.094 0.092 0.000 1.028 166 V CA -0.418 61.987 62.300 0.176 0.000 0.860 166 V CB 1.521 33.427 31.823 0.139 0.000 0.991 166 V HN 0.938 nan 8.190 nan 0.000 0.427 167 Q N 4.675 124.536 119.800 0.102 0.000 2.342 167 Q HA 0.875 5.213 4.340 -0.003 0.000 0.267 167 Q C -1.327 174.746 176.000 0.120 0.000 1.038 167 Q CA -0.836 55.002 55.803 0.058 0.000 0.832 167 Q CB 2.949 31.684 28.738 -0.004 0.000 1.323 167 Q HN 0.681 nan 8.270 nan 0.000 0.448 168 L N -0.935 120.348 121.223 0.100 0.000 2.671 168 L HA 0.730 5.069 4.340 -0.003 0.000 0.259 168 L C -1.193 175.750 176.870 0.122 0.000 1.021 168 L CA -1.041 53.889 54.840 0.149 0.000 0.871 168 L CB 1.291 43.441 42.059 0.153 0.000 1.472 168 L HN 0.686 nan 8.230 nan 0.000 0.410 169 I N -1.167 119.515 120.570 0.187 0.000 2.785 169 I HA 1.048 5.216 4.170 -0.003 0.000 0.302 169 I C -0.566 175.703 176.117 0.252 0.000 1.069 169 I CA -0.993 60.422 61.300 0.191 0.000 1.045 169 I CB 2.127 40.255 38.000 0.214 0.000 1.236 169 I HN 0.966 nan 8.210 nan 0.000 0.429 170 A N 4.454 127.397 122.820 0.205 0.000 2.386 170 A HA 0.951 5.269 4.320 -0.003 0.000 0.311 170 A C -1.031 176.802 177.584 0.415 0.000 1.068 170 A CA -0.467 51.675 52.037 0.174 0.000 0.743 170 A CB 1.238 20.158 19.000 -0.134 0.000 1.258 170 A HN 0.907 nan 8.150 nan 0.000 0.429 171 F N -0.545 119.631 119.950 0.378 0.000 2.741 171 F HA 0.760 5.286 4.527 -0.002 0.000 0.313 171 F C -0.873 175.107 175.800 0.301 0.000 1.153 171 F CA -1.083 57.141 58.000 0.373 0.000 0.931 171 F CB 1.147 40.252 39.000 0.175 0.000 1.335 171 F HN 0.479 nan 8.300 nan 0.000 0.460 172 K N 0.344 120.880 120.400 0.226 0.000 2.295 172 K HA 0.378 4.697 4.320 -0.003 0.000 0.239 172 K C -1.775 174.962 176.600 0.229 0.000 0.991 172 K CA -0.948 55.377 56.287 0.062 0.000 0.845 172 K CB 1.945 34.359 32.500 -0.142 0.000 1.197 172 K HN 0.782 nan 8.250 nan 0.000 0.441 173 D N 0.279 120.756 120.400 0.129 0.000 2.469 173 D HA 0.240 4.878 4.640 -0.003 0.000 0.251 173 D C 0.248 176.575 176.300 0.046 0.000 1.173 173 D CA -0.014 54.037 54.000 0.086 0.000 0.882 173 D CB 1.053 41.825 40.800 -0.048 0.000 1.129 173 D HN 0.788 nan 8.370 nan 0.000 0.549 174 G N 3.710 112.534 108.800 0.041 0.000 2.157 174 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.239 174 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.239 174 G C -0.079 174.831 174.900 0.017 0.000 0.982 174 G CA 0.013 45.128 45.100 0.024 0.000 0.650 174 G HN 0.507 nan 8.290 nan 0.000 0.527 175 K N 0.410 120.819 120.400 0.015 0.000 2.427 175 K HA 0.531 4.849 4.320 -0.003 0.000 0.252 175 K C -2.829 173.771 176.600 0.001 0.000 0.931 175 K CA -1.984 54.300 56.287 -0.004 0.000 0.793 175 K CB 2.552 35.032 32.500 -0.033 0.000 1.211 175 K HN -0.022 nan 8.250 nan 0.000 0.426 176 P HA 0.195 nan 4.420 nan 0.000 0.269 176 P C -1.313 175.992 177.300 0.008 0.000 1.215 176 P CA -0.364 62.746 63.100 0.017 0.000 0.780 176 P CB 0.798 32.508 31.700 0.017 0.000 0.898 177 A N 1.001 123.849 122.820 0.046 0.000 2.606 177 A HA 0.706 5.024 4.320 -0.003 0.000 0.293 177 A C -0.849 176.822 177.584 0.144 0.000 1.082 177 A CA -0.554 51.530 52.037 0.078 0.000 0.685 177 A CB 1.110 20.152 19.000 0.070 0.000 1.284 177 A HN 0.562 nan 8.150 nan 0.000 0.408 178 A N 0.639 123.576 122.820 0.194 0.000 2.445 178 A HA 0.498 4.816 4.320 -0.003 0.000 0.242 178 A C 0.313 178.005 177.584 0.181 0.000 1.075 178 A CA -0.004 52.130 52.037 0.162 0.000 0.777 178 A CB -0.110 18.976 19.000 0.143 0.000 1.013 178 A HN 1.319 nan 8.150 nan 0.000 0.493 179 I N 1.641 122.274 120.570 0.105 0.000 2.496 179 I HA 0.190 4.358 4.170 -0.003 0.000 0.285 179 I C -0.104 176.024 176.117 0.018 0.000 1.080 179 I CA -0.131 61.216 61.300 0.079 0.000 1.404 179 I CB 0.423 38.458 38.000 0.058 0.000 1.403 179 I HN 0.492 nan 8.210 nan 0.000 0.539 180 K N 8.094 128.479 120.400 -0.026 0.000 2.166 180 K HA 0.568 4.886 4.320 -0.003 0.000 0.245 180 K C -2.274 174.295 176.600 -0.052 0.000 0.967 180 K CA -1.710 54.513 56.287 -0.107 0.000 0.863 180 K CB 0.731 33.064 32.500 -0.279 0.000 1.107 180 K HN 0.443 nan 8.250 nan 0.000 0.436 181 P HA 0.122 nan 4.420 nan 0.000 0.269 181 P C -0.919 176.370 177.300 -0.018 0.000 1.209 181 P CA -0.357 62.726 63.100 -0.029 0.000 0.776 181 P CB 0.489 32.169 31.700 -0.033 0.000 0.876 182 A N 2.483 125.302 122.820 -0.001 0.000 2.328 182 A HA 0.467 4.785 4.320 -0.003 0.000 0.284 182 A C -0.144 177.440 177.584 0.001 0.000 1.160 182 A CA -0.461 51.582 52.037 0.010 0.000 0.818 182 A CB 0.249 19.256 19.000 0.012 0.000 1.087 182 A HN 0.367 nan 8.150 nan 0.000 0.504 183 V N 2.165 122.082 119.914 0.007 0.000 2.495 183 V HA 0.662 4.780 4.120 -0.003 0.000 0.298 183 V C 0.220 176.315 176.094 0.002 0.000 1.031 183 V CA -0.339 61.961 62.300 0.001 0.000 0.871 183 V CB 1.753 33.574 31.823 -0.003 0.000 0.988 183 V HN 0.917 nan 8.190 nan 0.000 0.432 184 S N 3.762 119.457 115.700 -0.008 0.000 2.594 184 S HA 0.772 5.240 4.470 -0.003 0.000 0.296 184 S C -1.252 173.347 174.600 -0.002 0.000 1.124 184 S CA -0.411 57.775 58.200 -0.022 0.000 1.011 184 S CB 1.515 64.678 63.200 -0.061 0.000 1.016 184 S HN 0.479 nan 8.310 nan 0.000 0.485 185 V N 5.229 125.153 119.914 0.017 0.000 2.483 185 V HA 0.475 4.593 4.120 -0.003 0.000 0.297 185 V C -0.497 175.640 176.094 0.073 0.000 1.027 185 V CA -0.703 61.634 62.300 0.062 0.000 0.855 185 V CB 1.739 33.622 31.823 0.099 0.000 0.995 185 V HN 0.894 nan 8.190 nan 0.000 0.424 186 E N 5.038 125.294 120.200 0.093 0.000 2.216 186 E HA 0.715 5.064 4.350 -0.003 0.000 0.279 186 E C -1.239 175.465 176.600 0.174 0.000 0.997 186 E CA -0.547 55.940 56.400 0.145 0.000 0.817 186 E CB 2.173 31.978 29.700 0.176 0.000 1.096 186 E HN 0.479 nan 8.360 nan 0.000 0.393 187 L N 2.603 123.918 121.223 0.155 0.000 2.408 187 L HA 0.501 4.839 4.340 -0.003 0.000 0.268 187 L C -0.221 176.679 176.870 0.049 0.000 0.986 187 L CA -0.838 54.055 54.840 0.089 0.000 0.820 187 L CB 1.999 43.988 42.059 -0.117 0.000 1.303 187 L HN 0.318 nan 8.230 nan 0.000 0.411 188 R N 3.195 123.739 120.500 0.072 0.000 2.198 188 R HA 0.467 4.805 4.340 -0.003 0.000 0.339 188 R C -0.596 175.699 176.300 -0.008 0.000 1.020 188 R CA -0.807 55.314 56.100 0.036 0.000 0.864 188 R CB 1.037 31.382 30.300 0.075 0.000 1.105 188 R HN 0.365 nan 8.270 nan 0.000 0.463 189 I N 2.627 123.148 120.570 -0.082 0.000 2.529 189 I HA -0.027 4.142 4.170 -0.003 0.000 0.284 189 I C 0.627 176.790 176.117 0.078 0.000 1.082 189 I CA -0.034 61.210 61.300 -0.094 0.000 1.406 189 I CB 0.644 38.538 38.000 -0.176 0.000 1.405 189 I HN 0.484 nan 8.210 nan 0.000 0.548 190 D N 5.631 126.173 120.400 0.238 0.000 2.551 190 D HA 0.025 4.663 4.640 -0.003 0.000 0.223 190 D C 1.474 177.941 176.300 0.279 0.000 1.144 190 D CA 0.096 54.238 54.000 0.237 0.000 1.025 190 D CB 0.585 41.539 40.800 0.256 0.000 1.085 190 D HN 0.616 nan 8.370 nan 0.000 0.506 191 T N -2.742 111.923 114.554 0.185 0.000 2.915 191 T HA -0.162 4.186 4.350 -0.003 0.000 0.269 191 T C 2.164 177.071 174.700 0.344 0.000 1.071 191 T CA 0.893 63.101 62.100 0.179 0.000 1.132 191 T CB -0.354 68.507 68.868 -0.012 0.000 0.878 191 T HN 0.258 nan 8.240 nan 0.000 0.479 192 V N 0.307 120.379 119.914 0.265 0.000 2.469 192 V HA -0.113 4.005 4.120 -0.003 0.000 0.251 192 V C 2.323 178.634 176.094 0.362 0.000 1.064 192 V CA 1.491 63.955 62.300 0.273 0.000 1.066 192 V CB -0.985 30.923 31.823 0.141 0.000 0.667 192 V HN 0.415 nan 8.190 nan 0.000 0.461 193 K N -0.428 120.167 120.400 0.326 0.000 2.283 193 K HA 0.044 4.362 4.320 -0.003 0.000 0.202 193 K C 1.751 178.514 176.600 0.272 0.000 1.048 193 K CA 1.363 57.807 56.287 0.262 0.000 0.948 193 K CB -0.312 32.310 32.500 0.203 0.000 0.742 193 K HN 0.534 nan 8.250 nan 0.000 0.458 194 F N -0.440 119.578 119.950 0.113 0.000 2.546 194 F HA -0.100 4.426 4.527 -0.003 0.000 0.298 194 F C 1.094 176.708 175.800 -0.311 0.000 1.120 194 F CA 0.894 58.755 58.000 -0.231 0.000 1.456 194 F CB -0.097 38.544 39.000 -0.598 0.000 1.088 194 F HN 0.040 nan 8.300 nan 0.000 0.572 195 Y N -0.631 119.749 120.300 0.133 0.000 2.457 195 Y HA 0.220 4.768 4.550 -0.003 0.000 0.263 195 Y C 0.247 176.170 175.900 0.038 0.000 1.164 195 Y CA -0.149 58.008 58.100 0.094 0.000 1.274 195 Y CB -0.018 38.496 38.460 0.090 0.000 1.097 195 Y HN -0.206 nan 8.280 nan 0.000 0.523 196 K N 0.769 121.221 120.400 0.087 0.000 2.701 196 K HA 0.165 4.483 4.320 -0.003 0.000 0.212 196 K C 0.082 176.576 176.600 -0.176 0.000 1.035 196 K CA -0.228 56.067 56.287 0.013 0.000 1.048 196 K CB 1.404 33.899 32.500 -0.009 0.000 1.234 196 K HN 0.022 nan 8.250 nan 0.000 0.540 197 L N 3.210 124.342 121.223 -0.152 0.000 2.127 197 L HA -0.206 4.132 4.340 -0.003 0.000 0.211 197 L C 2.331 179.134 176.870 -0.111 0.000 1.089 197 L CA 2.016 56.691 54.840 -0.275 0.000 0.757 197 L CB -0.464 41.491 42.059 -0.172 0.000 0.899 197 L HN 0.707 nan 8.230 nan 0.000 0.434 198 H N -2.336 116.727 119.070 -0.011 0.000 2.545 198 H HA -0.036 4.519 4.556 -0.003 0.000 0.282 198 H C 1.629 177.005 175.328 0.080 0.000 1.020 198 H CA 1.334 57.401 56.048 0.032 0.000 1.243 198 H CB -0.925 28.852 29.762 0.025 0.000 1.377 198 H HN 0.518 nan 8.280 nan 0.000 0.581 199 T N -2.397 111.919 114.554 -0.397 0.000 3.067 199 T HA 0.057 4.405 4.350 -0.003 0.000 0.257 199 T C 0.565 175.334 174.700 0.115 0.000 1.105 199 T CA -0.445 61.562 62.100 -0.155 0.000 1.104 199 T CB -0.412 68.355 68.868 -0.168 0.000 0.925 199 T HN -0.025 nan 8.240 nan 0.000 0.498 200 F N 3.497 123.356 119.950 -0.152 0.000 2.403 200 F HA 0.558 5.083 4.527 -0.003 0.000 0.320 200 F C 1.127 176.883 175.800 -0.073 0.000 1.176 200 F CA -1.622 56.310 58.000 -0.113 0.000 1.206 200 F CB 0.836 39.778 39.000 -0.096 0.000 1.235 200 F HN 0.208 nan 8.300 nan 0.000 0.565 201 S N 0.037 115.780 115.700 0.072 0.000 2.568 201 S HA 0.846 5.314 4.470 -0.003 0.000 0.293 201 S C -0.694 173.917 174.600 0.018 0.000 1.089 201 S CA -1.069 57.144 58.200 0.022 0.000 0.945 201 S CB 1.533 64.710 63.200 -0.038 0.000 1.077 201 S HN 0.820 nan 8.310 nan 0.000 0.485 202 A N 1.255 124.074 122.820 -0.001 0.000 2.498 202 A HA 0.626 4.945 4.320 -0.003 0.000 0.239 202 A C 0.395 177.931 177.584 -0.081 0.000 1.068 202 A CA -0.175 51.849 52.037 -0.021 0.000 0.766 202 A CB -0.012 18.969 19.000 -0.031 0.000 1.003 202 A HN 1.108 nan 8.150 nan 0.000 0.497 203 S N -0.107 115.533 115.700 -0.100 0.000 2.588 203 S HA 0.444 4.912 4.470 -0.003 0.000 0.275 203 S C -0.124 174.278 174.600 -0.329 0.000 1.130 203 S CA -0.650 57.399 58.200 -0.251 0.000 0.855 203 S CB 1.358 64.486 63.200 -0.121 0.000 1.116 203 S HN 0.605 nan 8.310 nan 0.000 0.472 204 D N 1.654 121.690 120.400 -0.607 0.000 2.348 204 D HA 0.074 4.713 4.640 -0.003 0.000 0.216 204 D C 0.827 176.877 176.300 -0.417 0.000 0.970 204 D CA 0.873 54.575 54.000 -0.497 0.000 0.889 204 D CB -0.096 40.382 40.800 -0.536 0.000 0.912 204 D HN 0.512 nan 8.370 nan 0.000 0.524 205 F N -0.674 119.101 119.950 -0.292 0.000 2.698 205 F HA 0.228 4.753 4.527 -0.003 0.000 0.295 205 F C 0.448 175.594 175.800 -1.090 0.000 1.124 205 F CA -0.014 57.600 58.000 -0.643 0.000 1.426 205 F CB -0.102 38.483 39.000 -0.693 0.000 1.120 205 F HN -0.251 nan 8.300 nan 0.000 0.583 206 F N -1.088 118.859 119.950 -0.004 0.000 2.645 206 F HA 0.286 4.811 4.527 -0.003 0.000 0.310 206 F C 1.222 176.999 175.800 -0.038 0.000 1.102 206 F CA -1.499 56.479 58.000 -0.037 0.000 0.952 206 F CB 1.274 40.252 39.000 -0.037 0.000 1.326 206 F HN -0.295 nan 8.300 nan 0.000 0.456 207 E N 0.462 120.757 120.200 0.160 0.000 2.076 207 E HA -0.039 4.309 4.350 -0.003 0.000 0.190 207 E C -0.149 176.504 176.600 0.088 0.000 0.979 207 E CA 0.750 57.198 56.400 0.081 0.000 0.807 207 E CB 0.191 29.922 29.700 0.051 0.000 0.761 207 E HN 0.656 nan 8.360 nan 0.000 0.454 208 E N 1.685 121.953 120.200 0.113 0.000 2.404 208 E HA 0.088 4.437 4.350 -0.003 0.000 0.261 208 E C -2.308 174.359 176.600 0.112 0.000 1.074 208 E CA -1.502 54.945 56.400 0.079 0.000 0.917 208 E CB 0.340 30.067 29.700 0.045 0.000 0.965 208 E HN 0.142 nan 8.360 nan 0.000 0.433 209 P HA 0.113 nan 4.420 nan 0.000 0.268 209 P C -1.371 176.089 177.300 0.266 0.000 1.208 209 P CA 0.165 63.363 63.100 0.165 0.000 0.777 209 P CB 0.776 32.576 31.700 0.166 0.000 0.875 210 A N 2.198 125.129 122.820 0.185 0.000 2.498 210 A HA 0.631 4.949 4.320 -0.003 0.000 0.298 210 A C -1.564 175.806 177.584 -0.356 0.000 1.075 210 A CA -0.640 51.407 52.037 0.018 0.000 0.714 210 A CB 1.077 20.081 19.000 0.007 0.000 1.299 210 A HN 0.487 nan 8.150 nan 0.000 0.407 211 L N 2.872 123.621 121.223 -0.790 0.000 2.255 211 L HA 0.548 4.886 4.340 -0.003 0.000 0.289 211 L C -1.112 175.555 176.870 -0.339 0.000 1.046 211 L CA -0.234 54.112 54.840 -0.824 0.000 0.816 211 L CB 0.463 41.772 42.059 -1.250 0.000 1.197 211 L HN 0.499 nan 8.230 nan 0.000 0.427 212 I N 6.040 126.402 120.570 -0.347 0.000 2.362 212 I HA 0.260 4.429 4.170 -0.003 0.000 0.289 212 I C -0.813 175.110 176.117 -0.324 0.000 0.994 212 I CA -0.455 60.739 61.300 -0.176 0.000 1.158 212 I CB 1.050 38.985 38.000 -0.109 0.000 1.315 212 I HN 0.475 nan 8.210 nan 0.000 0.451 213 Y N 3.436 123.717 120.300 -0.031 0.000 2.352 213 Y HA 0.313 4.861 4.550 -0.003 0.000 0.339 213 Y C 0.384 176.352 175.900 0.114 0.000 0.992 213 Y CA -0.867 57.114 58.100 -0.199 0.000 1.100 213 Y CB 1.138 39.335 38.460 -0.439 0.000 1.192 213 Y HN 0.450 nan 8.280 nan 0.000 0.458 214 D N 3.371 124.045 120.400 0.456 0.000 2.390 214 D HA 0.085 4.724 4.640 -0.003 0.000 0.249 214 D C 0.614 177.086 176.300 0.286 0.000 1.144 214 D CA 0.322 54.596 54.000 0.456 0.000 0.880 214 D CB 1.228 42.301 40.800 0.455 0.000 1.182 214 D HN 0.380 nan 8.370 nan 0.000 0.451 215 I N 1.094 121.700 120.570 0.060 0.000 2.947 215 I HA 0.026 4.194 4.170 -0.003 0.000 0.263 215 I C 0.664 176.762 176.117 -0.030 0.000 1.130 215 I CA 0.651 61.964 61.300 0.022 0.000 1.448 215 I CB -0.031 37.946 38.000 -0.038 0.000 1.222 215 I HN 0.068 nan 8.210 nan 0.000 0.453 216 V N 2.118 121.938 119.914 -0.156 0.000 2.577 216 V HA 0.405 4.523 4.120 -0.003 0.000 0.303 216 V C -0.261 175.718 176.094 -0.193 0.000 1.042 216 V CA -0.921 61.294 62.300 -0.141 0.000 0.872 216 V CB 2.625 34.354 31.823 -0.158 0.000 0.998 216 V HN 0.183 nan 8.190 nan 0.000 0.423 217 K N 3.211 123.572 120.400 -0.064 0.000 2.502 217 K HA 0.363 4.682 4.320 -0.003 0.000 0.254 217 K C -0.627 175.979 176.600 0.011 0.000 0.947 217 K CA -0.436 55.854 56.287 0.005 0.000 0.834 217 K CB 1.013 33.579 32.500 0.111 0.000 1.112 217 K HN 0.785 nan 8.250 nan 0.000 0.427 218 D N 4.368 124.777 120.400 0.015 0.000 2.689 218 D HA -0.198 4.440 4.640 -0.003 0.000 0.237 218 D C -0.511 175.784 176.300 -0.009 0.000 1.148 218 D CA 1.455 55.464 54.000 0.016 0.000 0.656 218 D CB -0.539 40.282 40.800 0.036 0.000 1.050 218 D HN 0.927 nan 8.370 nan 0.000 0.426 219 D N -2.627 117.750 120.400 -0.039 0.000 2.946 219 D HA -0.199 4.440 4.640 -0.003 0.000 0.202 219 D C 0.073 176.346 176.300 -0.044 0.000 1.068 219 D CA 1.122 55.089 54.000 -0.055 0.000 1.011 219 D CB -0.792 39.983 40.800 -0.041 0.000 1.105 219 D HN 0.364 nan 8.370 nan 0.000 0.425 220 V N 1.460 121.357 119.914 -0.027 0.000 2.350 220 V HA 0.332 4.450 4.120 -0.003 0.000 0.276 220 V C -1.994 174.093 176.094 -0.012 0.000 1.028 220 V CA -1.365 60.927 62.300 -0.014 0.000 0.860 220 V CB 1.567 33.390 31.823 0.001 0.000 0.990 220 V HN -0.150 nan 8.190 nan 0.000 0.453 221 P HA 0.080 nan 4.420 nan 0.000 0.265 221 P C 0.101 177.418 177.300 0.029 0.000 1.193 221 P CA 0.044 63.146 63.100 0.002 0.000 0.765 221 P CB 0.651 32.352 31.700 0.000 0.000 0.823 222 A N 1.844 124.703 122.820 0.064 0.000 2.728 222 A HA 0.363 4.681 4.320 -0.003 0.000 0.258 222 A C 0.944 178.586 177.584 0.097 0.000 1.454 222 A CA -0.237 51.860 52.037 0.100 0.000 1.146 222 A CB -1.600 17.534 19.000 0.223 0.000 0.985 222 A HN 0.513 nan 8.150 nan 0.000 0.603 223 K N -0.575 119.860 120.400 0.058 0.000 2.511 223 K HA 0.319 4.637 4.320 -0.003 0.000 0.280 223 K C 0.835 177.461 176.600 0.042 0.000 1.008 223 K CA 0.571 56.889 56.287 0.053 0.000 1.050 223 K CB -0.681 31.837 32.500 0.030 0.000 0.889 223 K HN 1.326 nan 8.250 nan 0.000 0.484 224 Q N -0.531 119.305 119.800 0.060 0.000 2.480 224 Q HA -0.167 4.171 4.340 -0.003 0.000 0.265 224 Q C 1.309 177.316 176.000 0.012 0.000 1.072 224 Q CA 1.058 56.889 55.803 0.048 0.000 1.018 224 Q CB -3.016 25.741 28.738 0.031 0.000 1.433 224 Q HN 0.816 nan 8.270 nan 0.000 0.513 225 V N -2.291 117.614 119.914 -0.016 0.000 2.500 225 V HA 0.002 4.120 4.120 -0.003 0.000 0.243 225 V C 0.922 176.861 176.094 -0.259 0.000 1.039 225 V CA 1.889 64.062 62.300 -0.211 0.000 1.053 225 V CB -0.080 31.507 31.823 -0.394 0.000 0.695 225 V HN 0.763 nan 8.190 nan 0.000 0.463 226 Y N -0.391 119.984 120.300 0.125 0.000 2.764 226 Y HA 0.628 5.176 4.550 -0.003 0.000 0.350 226 Y C -0.025 175.938 175.900 0.106 0.000 0.982 226 Y CA -0.253 57.937 58.100 0.150 0.000 1.431 226 Y CB 0.393 38.991 38.460 0.229 0.000 1.326 226 Y HN -0.065 nan 8.280 nan 0.000 0.550 227 V N 0.000 120.020 119.914 0.177 0.000 2.409 227 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 227 V CA 0.000 62.378 62.300 0.130 0.000 1.235 227 V CB 0.000 31.893 31.823 0.117 0.000 1.184 227 V HN 0.000 nan 8.190 nan 0.000 0.556