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 3fn7_1_A DATA FIRST_RESID 73 DATA SEQUENCE SSGLVPRGSV LQAQMAAQQL PVIGGIAIPE LGINLPIFKG LGNTELIYGA DATA SEQUENCE GTMKEEQVMG GENNYSLASH HIFGITGSSQ MLFSPLERAQ NGMSIYLTDK DATA SEQUENCE EKIYEYIIKD VFTVAPERVD VIDDTAGLKE VTLVTCTDIE ATERIIVKGE DATA SEQUENCE LKTEYDFDKA PADVLKAFNH SYNQVST 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 73 S HA 0.000 nan 4.470 nan 0.000 0.327 73 S C 0.000 174.575 174.600 -0.042 0.000 1.055 73 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 73 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 74 S N 0.532 116.198 115.700 -0.056 0.000 2.607 74 S HA 0.472 5.021 4.470 0.132 0.000 0.224 74 S C 1.756 176.274 174.600 -0.136 0.000 0.969 74 S CA 0.969 59.113 58.200 -0.094 0.000 0.927 74 S CB -1.347 61.800 63.200 -0.087 0.000 0.772 74 S HN 2.338 nan 8.310 nan 0.000 0.533 75 G N 2.557 111.300 108.800 -0.096 0.000 2.622 75 G HA2 -0.317 3.722 3.960 0.132 0.000 0.307 75 G HA3 -0.317 3.722 3.960 0.132 0.000 0.307 75 G C 0.345 175.182 174.900 -0.104 0.000 1.226 75 G CA 0.517 45.559 45.100 -0.097 0.000 0.997 75 G HN 0.608 nan 8.290 nan 0.000 0.551 76 L N 0.739 121.882 121.223 -0.133 0.000 2.700 76 L HA 0.301 4.721 4.340 0.132 0.000 0.234 76 L C 0.594 177.376 176.870 -0.147 0.000 1.156 76 L CA -0.285 54.518 54.840 -0.062 0.000 0.946 76 L CB 0.481 42.578 42.059 0.064 0.000 1.216 76 L HN 0.226 nan 8.230 nan 0.000 0.493 77 V N 1.816 121.481 119.914 -0.415 0.000 2.427 77 V HA 0.172 4.371 4.120 0.132 0.000 0.268 77 V C -1.895 174.096 176.094 -0.172 0.000 1.046 77 V CA -1.367 60.613 62.300 -0.532 0.000 0.970 77 V CB 0.377 31.784 31.823 -0.694 0.000 1.001 77 V HN 0.079 nan 8.190 nan 0.000 0.476 78 P HA 0.090 nan 4.420 nan 0.000 0.265 78 P C 0.106 177.395 177.300 -0.019 0.000 1.193 78 P CA -0.263 62.837 63.100 0.002 0.000 0.765 78 P CB 0.362 32.093 31.700 0.052 0.000 0.823 79 R N 2.581 123.069 120.500 -0.020 0.000 2.585 79 R HA 0.114 4.534 4.340 0.132 0.000 0.275 79 R C 1.459 177.753 176.300 -0.010 0.000 1.018 79 R CA 1.622 57.710 56.100 -0.019 0.000 1.072 79 R CB -0.825 29.465 30.300 -0.016 0.000 0.953 79 R HN 0.875 nan 8.270 nan 0.000 0.419 80 G N 2.255 111.047 108.800 -0.013 0.000 2.234 80 G HA2 -0.357 3.682 3.960 0.132 0.000 0.260 80 G HA3 -0.357 3.682 3.960 0.132 0.000 0.260 80 G C 0.212 175.110 174.900 -0.003 0.000 0.987 80 G CA 0.695 45.790 45.100 -0.009 0.000 0.625 80 G HN 0.890 nan 8.290 nan 0.000 0.532 81 S N -0.291 115.413 115.700 0.005 0.000 2.569 81 S HA 0.415 4.964 4.470 0.132 0.000 0.274 81 S C 1.660 176.262 174.600 0.004 0.000 1.353 81 S CA 0.140 58.354 58.200 0.023 0.000 1.023 81 S CB 1.750 64.987 63.200 0.061 0.000 0.876 81 S HN 0.907 nan 8.310 nan 0.000 0.540 82 V N 1.840 121.759 119.914 0.007 0.000 2.332 82 V HA -0.150 4.049 4.120 0.132 0.000 0.248 82 V C 2.375 178.438 176.094 -0.052 0.000 1.055 82 V CA 1.923 64.206 62.300 -0.030 0.000 1.038 82 V CB -1.157 30.647 31.823 -0.031 0.000 0.651 82 V HN 0.838 nan 8.190 nan 0.000 0.450 83 L N 0.242 121.472 121.223 0.010 0.000 2.042 83 L HA -0.195 4.225 4.340 0.132 0.000 0.210 83 L C 2.483 179.327 176.870 -0.043 0.000 1.076 83 L CA 2.109 56.952 54.840 0.005 0.000 0.749 83 L CB -0.921 41.212 42.059 0.124 0.000 0.893 83 L HN 0.359 nan 8.230 nan 0.000 0.432 84 Q N -0.363 119.412 119.800 -0.041 0.000 2.119 84 Q HA -0.153 4.266 4.340 0.132 0.000 0.201 84 Q C 2.063 178.039 176.000 -0.039 0.000 0.972 84 Q CA 1.821 57.593 55.803 -0.052 0.000 0.847 84 Q CB -0.159 28.546 28.738 -0.054 0.000 0.903 84 Q HN 0.617 nan 8.270 nan 0.000 0.433 85 A N 0.810 123.603 122.820 -0.045 0.000 1.873 85 A HA -0.207 4.192 4.320 0.132 0.000 0.215 85 A C 2.089 179.640 177.584 -0.054 0.000 1.186 85 A CA 1.527 53.538 52.037 -0.044 0.000 0.616 85 A CB -0.537 18.435 19.000 -0.047 0.000 0.823 85 A HN 0.529 nan 8.150 nan 0.000 0.442 86 Q N -0.832 118.894 119.800 -0.124 0.000 2.084 86 Q HA -0.158 4.262 4.340 0.132 0.000 0.202 86 Q C 2.234 178.251 176.000 0.028 0.000 0.978 86 Q CA 1.806 57.488 55.803 -0.203 0.000 0.844 86 Q CB -0.327 27.981 28.738 -0.718 0.000 0.898 86 Q HN 0.705 nan 8.270 nan 0.000 0.426 87 M N 0.044 119.687 119.600 0.073 0.000 2.080 87 M HA -0.203 4.357 4.480 0.132 0.000 0.260 87 M C 2.425 178.793 176.300 0.113 0.000 1.068 87 M CA 1.553 56.954 55.300 0.167 0.000 1.109 87 M CB -0.460 32.193 32.600 0.089 0.000 1.342 87 M HN 0.274 nan 8.290 nan 0.000 0.405 88 A N 0.443 123.294 122.820 0.051 0.000 1.908 88 A HA -0.090 4.309 4.320 0.132 0.000 0.218 88 A C 2.288 179.897 177.584 0.042 0.000 1.181 88 A CA 1.982 54.040 52.037 0.035 0.000 0.627 88 A CB -0.930 18.075 19.000 0.009 0.000 0.818 88 A HN 0.541 nan 8.150 nan 0.000 0.445 89 A N -1.229 121.618 122.820 0.044 0.000 2.209 89 A HA 0.076 4.475 4.320 0.132 0.000 0.212 89 A C 1.067 178.670 177.584 0.033 0.000 1.158 89 A CA 0.384 52.439 52.037 0.031 0.000 0.742 89 A CB -0.203 18.811 19.000 0.022 0.000 0.790 89 A HN 0.521 nan 8.150 nan 0.000 0.472 90 Q N -0.130 119.723 119.800 0.089 0.000 2.354 90 Q HA 0.107 4.526 4.340 0.132 0.000 0.244 90 Q C 1.188 177.172 176.000 -0.026 0.000 0.969 90 Q CA 0.321 56.166 55.803 0.070 0.000 0.885 90 Q CB 0.534 29.445 28.738 0.289 0.000 1.241 90 Q HN 0.780 nan 8.270 nan 0.000 0.461 91 Q N 0.381 120.079 119.800 -0.170 0.000 2.311 91 Q HA 0.075 4.495 4.340 0.132 0.000 0.203 91 Q C 0.126 176.065 176.000 -0.103 0.000 0.954 91 Q CA 0.717 56.430 55.803 -0.151 0.000 0.885 91 Q CB 0.210 28.823 28.738 -0.207 0.000 0.963 91 Q HN 0.393 nan 8.270 nan 0.000 0.471 92 L N 1.480 122.635 121.223 -0.113 0.000 2.332 92 L HA 0.521 4.941 4.340 0.132 0.000 0.269 92 L C -2.308 174.646 176.870 0.141 0.000 1.016 92 L CA -2.902 51.901 54.840 -0.061 0.000 0.809 92 L CB 1.163 43.044 42.059 -0.298 0.000 1.280 92 L HN -0.098 nan 8.230 nan 0.000 0.447 93 P HA 0.072 nan 4.420 nan 0.000 0.267 93 P C -0.883 176.574 177.300 0.261 0.000 1.205 93 P CA -0.141 63.052 63.100 0.156 0.000 0.765 93 P CB 0.596 32.354 31.700 0.097 0.000 0.828 94 V N 5.220 125.236 119.914 0.171 0.000 2.407 94 V HA 0.184 4.384 4.120 0.132 0.000 0.278 94 V C 1.578 177.681 176.094 0.015 0.000 1.037 94 V CA -0.178 62.152 62.300 0.051 0.000 0.900 94 V CB 0.933 32.751 31.823 -0.009 0.000 0.983 94 V HN 0.533 nan 8.190 nan 0.000 0.459 95 I N 1.489 122.054 120.570 -0.009 0.000 3.956 95 I HA 0.706 4.955 4.170 0.132 0.000 0.333 95 I C 0.757 176.874 176.117 0.000 0.000 1.302 95 I CA 0.482 61.792 61.300 0.016 0.000 1.122 95 I CB 0.291 38.324 38.000 0.055 0.000 1.013 95 I HN 0.669 nan 8.210 nan 0.000 0.405 96 G N 0.223 109.001 108.800 -0.036 0.000 2.356 96 G HA2 0.520 4.559 3.960 0.132 0.000 0.281 96 G HA3 0.520 4.559 3.960 0.132 0.000 0.281 96 G C -1.350 173.551 174.900 0.001 0.000 1.246 96 G CA -0.192 44.903 45.100 -0.009 0.000 0.889 96 G HN 0.407 nan 8.290 nan 0.000 0.486 97 G N -1.016 107.845 108.800 0.102 0.000 2.718 97 G HA2 0.664 4.703 3.960 0.132 0.000 0.295 97 G HA3 0.664 4.703 3.960 0.132 0.000 0.295 97 G C -1.780 173.348 174.900 0.379 0.000 1.421 97 G CA -0.379 44.870 45.100 0.249 0.000 0.902 97 G HN 1.158 nan 8.290 nan 0.000 0.501 98 I N 0.779 121.549 120.570 0.333 0.000 2.465 98 I HA 0.780 5.029 4.170 0.132 0.000 0.291 98 I C -0.319 175.905 176.117 0.179 0.000 1.014 98 I CA -1.033 60.444 61.300 0.295 0.000 1.093 98 I CB 1.771 39.904 38.000 0.221 0.000 1.267 98 I HN 0.737 nan 8.210 nan 0.000 0.431 99 A N 8.192 131.021 122.820 0.014 0.000 2.374 99 A HA 0.765 5.164 4.320 0.132 0.000 0.305 99 A C -1.015 176.562 177.584 -0.013 0.000 1.053 99 A CA -0.471 51.431 52.037 -0.227 0.000 0.726 99 A CB 1.036 19.420 19.000 -1.026 0.000 1.229 99 A HN 0.667 nan 8.150 nan 0.000 0.431 100 I N 4.094 124.657 120.570 -0.011 0.000 2.595 100 I HA 0.258 4.508 4.170 0.132 0.000 0.275 100 I C -1.998 174.119 176.117 -0.000 0.000 1.092 100 I CA -1.803 59.507 61.300 0.017 0.000 1.145 100 I CB 2.012 39.988 38.000 -0.039 0.000 1.276 100 I HN 0.387 nan 8.210 nan 0.000 0.497 101 P HA -0.185 nan 4.420 nan 0.000 0.216 101 P C 1.209 178.497 177.300 -0.020 0.000 1.150 101 P CA 1.438 64.523 63.100 -0.024 0.000 0.843 101 P CB 0.292 31.991 31.700 -0.001 0.000 0.787 102 E N -0.999 119.203 120.200 0.005 0.000 2.268 102 E HA -0.066 4.364 4.350 0.132 0.000 0.195 102 E C 1.539 178.127 176.600 -0.020 0.000 0.995 102 E CA 0.674 57.071 56.400 -0.006 0.000 0.836 102 E CB -0.268 29.432 29.700 0.001 0.000 0.763 102 E HN 0.314 nan 8.360 nan 0.000 0.491 103 L N -1.004 120.203 121.223 -0.027 0.000 2.693 103 L HA 0.220 4.640 4.340 0.132 0.000 0.235 103 L C 1.225 178.077 176.870 -0.029 0.000 1.127 103 L CA 0.216 55.037 54.840 -0.031 0.000 0.914 103 L CB 0.458 42.490 42.059 -0.044 0.000 1.193 103 L HN 0.174 nan 8.230 nan 0.000 0.502 104 G N 1.631 110.404 108.800 -0.045 0.000 2.179 104 G HA2 -0.294 3.745 3.960 0.132 0.000 0.257 104 G HA3 -0.294 3.745 3.960 0.132 0.000 0.257 104 G C 0.173 175.053 174.900 -0.034 0.000 1.010 104 G CA 0.029 45.088 45.100 -0.069 0.000 0.736 104 G HN 0.319 nan 8.290 nan 0.000 0.513 105 I N 0.445 121.009 120.570 -0.010 0.000 2.371 105 I HA 0.382 4.631 4.170 0.132 0.000 0.290 105 I C 0.212 176.352 176.117 0.038 0.000 1.028 105 I CA -0.620 60.708 61.300 0.047 0.000 1.345 105 I CB 1.484 39.525 38.000 0.069 0.000 1.407 105 I HN 0.126 nan 8.210 nan 0.000 0.501 106 N N 7.643 126.409 118.700 0.111 0.000 2.599 106 N HA 0.541 5.360 4.740 0.132 0.000 0.283 106 N C -1.770 173.903 175.510 0.271 0.000 1.160 106 N CA -0.311 52.845 53.050 0.176 0.000 0.869 106 N CB 0.975 39.586 38.487 0.206 0.000 1.448 106 N HN 0.454 nan 8.380 nan 0.000 0.535 107 L N 3.111 124.408 121.223 0.124 0.000 2.393 107 L HA 0.730 5.149 4.340 0.132 0.000 0.260 107 L C -2.234 174.365 176.870 -0.451 0.000 1.002 107 L CA -2.027 52.669 54.840 -0.241 0.000 0.818 107 L CB 3.008 44.994 42.059 -0.121 0.000 1.369 107 L HN 0.373 nan 8.230 nan 0.000 0.412 108 P HA 0.219 nan 4.420 nan 0.000 0.275 108 P C -0.908 175.949 177.300 -0.739 0.000 1.227 108 P CA 0.002 62.615 63.100 -0.812 0.000 0.781 108 P CB 1.090 32.167 31.700 -1.038 0.000 0.906 109 I N 3.122 123.374 120.570 -0.530 0.000 2.359 109 I HA 0.320 4.570 4.170 0.132 0.000 0.294 109 I C 0.129 175.954 176.117 -0.487 0.000 0.987 109 I CA -0.555 60.529 61.300 -0.360 0.000 1.225 109 I CB 0.414 38.379 38.000 -0.059 0.000 1.366 109 I HN 0.187 nan 8.210 nan 0.000 0.466 110 F N 4.163 124.113 119.950 0.000 0.000 2.556 110 F HA 0.453 5.051 4.527 0.119 0.000 0.327 110 F C 0.276 176.074 175.800 -0.003 0.000 1.059 110 F CA -1.110 56.890 58.000 0.001 0.000 0.953 110 F CB 1.156 40.151 39.000 -0.008 0.000 1.227 110 F HN 0.250 nan 8.300 nan 0.000 0.478 111 K N 1.424 121.954 120.400 0.217 0.000 2.349 111 K HA 0.518 4.917 4.320 0.132 0.000 0.288 111 K C 0.295 176.936 176.600 0.069 0.000 1.058 111 K CA 0.577 56.925 56.287 0.102 0.000 0.953 111 K CB 0.049 32.594 32.500 0.076 0.000 0.997 111 K HN 0.919 nan 8.250 nan 0.000 0.477 112 G N 2.483 111.299 108.800 0.026 0.000 2.760 112 G HA2 -0.217 3.822 3.960 0.132 0.000 0.246 112 G HA3 -0.217 3.822 3.960 0.132 0.000 0.246 112 G C -0.153 174.743 174.900 -0.007 0.000 1.359 112 G CA -0.400 44.699 45.100 -0.001 0.000 0.861 112 G HN 0.597 nan 8.290 nan 0.000 0.541 113 L N 1.506 122.712 121.223 -0.027 0.000 3.110 113 L HA 0.441 4.860 4.340 0.132 0.000 0.266 113 L C 1.686 178.532 176.870 -0.040 0.000 1.257 113 L CA 0.092 54.905 54.840 -0.045 0.000 1.038 113 L CB -0.060 41.965 42.059 -0.058 0.000 1.395 113 L HN 0.853 nan 8.230 nan 0.000 0.566 114 G N 0.403 109.183 108.800 -0.033 0.000 2.634 114 G HA2 -0.044 3.996 3.960 0.132 0.000 0.255 114 G HA3 -0.044 3.996 3.960 0.132 0.000 0.255 114 G C 1.089 175.975 174.900 -0.024 0.000 1.205 114 G CA -0.093 44.989 45.100 -0.030 0.000 0.884 114 G HN 0.374 nan 8.290 nan 0.000 0.549 115 N N -0.626 118.067 118.700 -0.012 0.000 2.120 115 N HA -0.156 4.663 4.740 0.132 0.000 0.188 115 N C 1.752 177.247 175.510 -0.026 0.000 1.024 115 N CA 2.261 55.313 53.050 0.004 0.000 0.852 115 N CB -1.062 37.422 38.487 -0.004 0.000 1.003 115 N HN 0.370 nan 8.380 nan 0.000 0.424 116 T N 1.142 115.672 114.554 -0.040 0.000 2.708 116 T HA -0.089 4.340 4.350 0.132 0.000 0.266 116 T C 1.563 176.213 174.700 -0.083 0.000 1.037 116 T CA 1.736 63.823 62.100 -0.022 0.000 1.146 116 T CB -0.259 68.582 68.868 -0.046 0.000 0.865 116 T HN 0.328 nan 8.240 nan 0.000 0.435 117 E N 1.105 121.199 120.200 -0.177 0.000 2.058 117 E HA -0.043 4.387 4.350 0.132 0.000 0.194 117 E C 2.040 178.670 176.600 0.049 0.000 0.997 117 E CA 0.972 57.262 56.400 -0.183 0.000 0.801 117 E CB -0.377 29.296 29.700 -0.045 0.000 0.746 117 E HN 0.410 nan 8.360 nan 0.000 0.450 118 L N -0.006 121.212 121.223 -0.008 0.000 2.509 118 L HA 0.100 4.520 4.340 0.132 0.000 0.222 118 L C 1.970 178.882 176.870 0.071 0.000 1.123 118 L CA 0.213 55.020 54.840 -0.054 0.000 0.856 118 L CB -0.124 41.803 42.059 -0.220 0.000 0.985 118 L HN 0.148 nan 8.230 nan 0.000 0.456 119 I N -1.227 119.332 120.570 -0.018 0.000 2.333 119 I HA -0.247 4.003 4.170 0.132 0.000 0.246 119 I C 1.801 177.749 176.117 -0.281 0.000 1.106 119 I CA 1.546 62.717 61.300 -0.216 0.000 1.411 119 I CB -0.026 37.674 38.000 -0.501 0.000 1.082 119 I HN 0.162 nan 8.210 nan 0.000 0.420 120 Y N 0.128 120.475 120.300 0.078 0.000 2.478 120 Y HA 0.321 4.890 4.550 0.032 0.000 0.261 120 Y C 1.264 177.274 175.900 0.184 0.000 1.127 120 Y CA 0.104 58.289 58.100 0.143 0.000 1.288 120 Y CB 0.585 39.137 38.460 0.153 0.000 1.084 120 Y HN 0.116 nan 8.280 nan 0.000 0.530 121 G N -0.478 108.495 108.800 0.287 0.000 2.529 121 G HA2 0.576 4.615 3.960 0.132 0.000 0.238 121 G HA3 0.576 4.615 3.960 0.132 0.000 0.238 121 G C -1.774 173.062 174.900 -0.106 0.000 1.207 121 G CA -0.292 44.840 45.100 0.053 0.000 0.928 121 G HN 0.059 nan 8.290 nan 0.000 0.495 122 A N -0.646 122.068 122.820 -0.178 0.000 2.303 122 A HA 0.830 5.229 4.320 0.132 0.000 0.320 122 A C 0.277 177.830 177.584 -0.052 0.000 1.192 122 A CA 0.229 52.122 52.037 -0.240 0.000 0.821 122 A CB 1.144 20.033 19.000 -0.186 0.000 1.188 122 A HN 1.827 nan 8.150 nan 0.000 0.492 123 G N 1.135 109.904 108.800 -0.050 0.000 2.367 123 G HA2 0.513 4.553 3.960 0.132 0.000 0.314 123 G HA3 0.513 4.553 3.960 0.132 0.000 0.314 123 G C 0.230 175.110 174.900 -0.033 0.000 1.130 123 G CA 0.064 45.175 45.100 0.017 0.000 0.864 123 G HN 1.080 nan 8.290 nan 0.000 0.486 124 T N 0.532 115.067 114.554 -0.032 0.000 2.888 124 T HA 0.196 4.626 4.350 0.132 0.000 0.301 124 T C 1.337 175.962 174.700 -0.125 0.000 1.001 124 T CA -0.287 61.736 62.100 -0.130 0.000 1.147 124 T CB 1.085 69.867 68.868 -0.143 0.000 0.931 124 T HN 0.374 nan 8.240 nan 0.000 0.541 125 M N 1.303 120.805 119.600 -0.163 0.000 2.509 125 M HA 0.202 4.761 4.480 0.132 0.000 0.250 125 M C 0.625 176.860 176.300 -0.109 0.000 1.132 125 M CA 0.668 55.897 55.300 -0.117 0.000 1.080 125 M CB 0.092 32.629 32.600 -0.105 0.000 1.408 125 M HN 0.532 nan 8.290 nan 0.000 0.484 126 K N -0.247 120.068 120.400 -0.141 0.000 2.435 126 K HA 0.218 4.617 4.320 0.132 0.000 0.251 126 K C 0.188 176.729 176.600 -0.098 0.000 0.954 126 K CA -0.393 55.830 56.287 -0.107 0.000 0.820 126 K CB 2.393 34.826 32.500 -0.111 0.000 1.292 126 K HN -0.254 nan 8.250 nan 0.000 0.436 127 E N 1.481 121.645 120.200 -0.060 0.000 2.216 127 E HA -0.103 4.326 4.350 0.132 0.000 0.192 127 E C 0.004 176.584 176.600 -0.033 0.000 0.988 127 E CA 1.265 57.641 56.400 -0.040 0.000 0.834 127 E CB 0.384 30.070 29.700 -0.024 0.000 0.772 127 E HN 0.621 nan 8.360 nan 0.000 0.479 128 E N 1.323 121.501 120.200 -0.036 0.000 2.376 128 E HA 0.381 4.810 4.350 0.132 0.000 0.236 128 E C -0.774 175.810 176.600 -0.026 0.000 0.962 128 E CA -0.607 55.782 56.400 -0.018 0.000 0.768 128 E CB 0.245 29.940 29.700 -0.009 0.000 1.236 128 E HN 0.366 nan 8.360 nan 0.000 0.431 129 Q N -1.068 118.720 119.800 -0.021 0.000 2.377 129 Q HA 0.753 5.172 4.340 0.132 0.000 0.279 129 Q C -1.279 174.804 176.000 0.139 0.000 1.049 129 Q CA -0.993 54.815 55.803 0.009 0.000 0.825 129 Q CB 2.079 30.724 28.738 -0.155 0.000 1.401 129 Q HN 0.232 nan 8.270 nan 0.000 0.404 130 V N 2.404 122.438 119.914 0.200 0.000 2.540 130 V HA 0.382 4.581 4.120 0.132 0.000 0.302 130 V C -0.142 176.011 176.094 0.099 0.000 1.035 130 V CA -0.780 61.611 62.300 0.153 0.000 0.873 130 V CB 1.697 33.551 31.823 0.052 0.000 0.992 130 V HN 0.917 nan 8.190 nan 0.000 0.428 131 M N 3.579 123.089 119.600 -0.150 0.000 2.238 131 M HA 0.389 4.948 4.480 0.132 0.000 0.350 131 M C 1.212 177.038 176.300 -0.790 0.000 1.321 131 M CA 1.553 56.444 55.300 -0.682 0.000 1.097 131 M CB 0.369 32.513 32.600 -0.761 0.000 1.713 131 M HN 1.116 nan 8.290 nan 0.000 0.455 132 G N 3.113 111.505 108.800 -0.679 0.000 2.155 132 G HA2 -0.209 3.830 3.960 0.132 0.000 0.257 132 G HA3 -0.209 3.830 3.960 0.132 0.000 0.257 132 G C 0.180 174.966 174.900 -0.189 0.000 0.983 132 G CA 0.151 44.924 45.100 -0.545 0.000 0.676 132 G HN 1.048 nan 8.290 nan 0.000 0.528 133 G N -0.852 107.892 108.800 -0.093 0.000 2.522 133 G HA2 0.560 4.599 3.960 0.132 0.000 0.304 133 G HA3 0.560 4.599 3.960 0.132 0.000 0.304 133 G C 0.063 174.979 174.900 0.028 0.000 1.210 133 G CA -0.530 44.562 45.100 -0.014 0.000 0.960 133 G HN 0.376 nan 8.290 nan 0.000 0.497 134 E N 0.770 120.986 120.200 0.027 0.000 1.842 134 E HA 0.128 4.557 4.350 0.132 0.000 0.278 134 E C 0.031 176.657 176.600 0.043 0.000 1.171 134 E CA 0.045 56.466 56.400 0.035 0.000 1.127 134 E CB -0.607 29.108 29.700 0.024 0.000 1.100 134 E HN 0.614 nan 8.360 nan 0.000 0.456 135 N N 0.846 119.583 118.700 0.063 0.000 3.355 135 N HA 0.075 4.895 4.740 0.132 0.000 0.238 135 N C -1.298 174.265 175.510 0.088 0.000 1.466 135 N CA -1.027 52.061 53.050 0.063 0.000 0.882 135 N CB 0.694 39.215 38.487 0.056 0.000 1.406 135 N HN -0.055 nan 8.380 nan 0.000 0.500 136 N N 0.779 119.517 118.700 0.064 0.000 2.558 136 N HA 0.137 4.956 4.740 0.132 0.000 0.233 136 N C -1.779 173.761 175.510 0.051 0.000 1.038 136 N CA -0.243 52.843 53.050 0.061 0.000 0.934 136 N CB -0.266 38.240 38.487 0.033 0.000 1.175 136 N HN 0.504 nan 8.380 nan 0.000 0.512 137 Y N 2.614 122.881 120.300 -0.054 0.000 2.480 137 Y HA 0.264 4.892 4.550 0.130 0.000 0.341 137 Y C -0.342 175.500 175.900 -0.097 0.000 1.031 137 Y CA 0.189 58.243 58.100 -0.077 0.000 1.295 137 Y CB 0.427 38.826 38.460 -0.102 0.000 1.162 137 Y HN 0.314 nan 8.280 nan 0.000 0.523 138 S N 7.075 122.570 115.700 -0.341 0.000 2.473 138 S HA 0.670 5.220 4.470 0.132 0.000 0.307 138 S C -1.065 173.422 174.600 -0.188 0.000 1.094 138 S CA -0.747 57.346 58.200 -0.179 0.000 1.070 138 S CB 1.005 64.126 63.200 -0.132 0.000 1.019 138 S HN 0.650 nan 8.310 nan 0.000 0.480 139 L N 2.218 123.423 121.223 -0.029 0.000 2.408 139 L HA 0.833 5.253 4.340 0.132 0.000 0.268 139 L C -0.375 176.570 176.870 0.125 0.000 0.986 139 L CA -0.708 54.163 54.840 0.052 0.000 0.820 139 L CB 1.974 44.150 42.059 0.195 0.000 1.303 139 L HN 0.729 nan 8.230 nan 0.000 0.411 140 A N 1.866 124.685 122.820 -0.002 0.000 2.374 140 A HA 0.922 5.321 4.320 0.132 0.000 0.317 140 A C -0.721 176.622 177.584 -0.402 0.000 1.094 140 A CA -0.437 51.559 52.037 -0.068 0.000 0.765 140 A CB 2.118 21.048 19.000 -0.117 0.000 1.268 140 A HN 0.562 nan 8.150 nan 0.000 0.438 141 S N -0.542 114.798 115.700 -0.601 0.000 2.643 141 S HA 0.542 5.091 4.470 0.132 0.000 0.270 141 S C -1.238 173.088 174.600 -0.456 0.000 1.166 141 S CA -0.698 57.039 58.200 -0.772 0.000 0.815 141 S CB 0.792 63.191 63.200 -1.335 0.000 1.139 141 S HN 0.759 nan 8.310 nan 0.000 0.472 142 H N 1.612 120.571 119.070 -0.186 0.000 2.505 142 H HA 0.334 4.969 4.556 0.131 0.000 0.355 142 H C 0.076 175.447 175.328 0.072 0.000 1.179 142 H CA 0.083 56.110 56.048 -0.035 0.000 1.343 142 H CB 0.551 30.307 29.762 -0.010 0.000 1.501 142 H HN 0.790 nan 8.280 nan 0.000 0.569 143 H N -0.001 119.139 119.070 0.115 0.000 2.479 143 H HA 0.516 5.149 4.556 0.129 0.000 0.335 143 H C -0.646 174.563 175.328 -0.199 0.000 1.142 143 H CA -0.939 55.071 56.048 -0.064 0.000 1.234 143 H CB 1.315 31.030 29.762 -0.078 0.000 1.503 143 H HN 0.209 nan 8.280 nan 0.000 0.510 144 I N 2.500 122.813 120.570 -0.429 0.000 2.646 144 I HA 0.356 4.605 4.170 0.132 0.000 0.299 144 I C -0.864 174.778 176.117 -0.791 0.000 1.036 144 I CA -0.809 60.248 61.300 -0.405 0.000 1.074 144 I CB 1.467 39.353 38.000 -0.190 0.000 1.258 144 I HN 0.640 nan 8.210 nan 0.000 0.430 145 F N 0.755 120.630 119.950 -0.126 0.000 2.643 145 F HA 0.646 5.255 4.527 0.137 0.000 0.314 145 F C 0.977 176.736 175.800 -0.067 0.000 1.096 145 F CA -0.220 57.715 58.000 -0.108 0.000 0.953 145 F CB 1.957 40.870 39.000 -0.144 0.000 1.345 145 F HN 0.663 nan 8.300 nan 0.000 0.468 146 G N 0.675 109.562 108.800 0.145 0.000 2.268 146 G HA2 -0.281 3.758 3.960 0.132 0.000 0.240 146 G HA3 -0.281 3.758 3.960 0.132 0.000 0.240 146 G C -0.298 174.625 174.900 0.038 0.000 1.010 146 G CA 0.011 45.156 45.100 0.075 0.000 0.618 146 G HN 0.697 nan 8.290 nan 0.000 0.516 147 I N 2.127 122.711 120.570 0.024 0.000 2.437 147 I HA 0.522 4.771 4.170 0.132 0.000 0.298 147 I C 0.624 176.747 176.117 0.009 0.000 0.984 147 I CA -0.576 60.730 61.300 0.011 0.000 1.214 147 I CB 1.412 39.412 38.000 0.001 0.000 1.365 147 I HN 0.053 nan 8.210 nan 0.000 0.469 148 T N 5.821 120.382 114.554 0.012 0.000 2.866 148 T HA 0.166 4.595 4.350 0.132 0.000 0.293 148 T C 0.883 175.590 174.700 0.011 0.000 1.005 148 T CA 1.439 63.547 62.100 0.013 0.000 1.162 148 T CB 0.214 69.091 68.868 0.015 0.000 0.968 148 T HN 1.086 nan 8.240 nan 0.000 0.530 149 G N 2.750 111.556 108.800 0.009 0.000 2.159 149 G HA2 -0.343 3.696 3.960 0.132 0.000 0.256 149 G HA3 -0.343 3.696 3.960 0.132 0.000 0.256 149 G C 1.302 176.198 174.900 -0.007 0.000 0.977 149 G CA 0.936 46.041 45.100 0.008 0.000 0.652 149 G HN 1.012 nan 8.290 nan 0.000 0.531 150 S N 0.635 116.321 115.700 -0.024 0.000 2.387 150 S HA -0.169 4.380 4.470 0.132 0.000 0.230 150 S C 2.560 177.100 174.600 -0.099 0.000 1.035 150 S CA 2.174 60.332 58.200 -0.070 0.000 1.014 150 S CB -0.759 62.385 63.200 -0.094 0.000 0.836 150 S HN 1.857 nan 8.310 nan 0.000 0.466 151 S N 0.435 116.092 115.700 -0.071 0.000 2.507 151 S HA 0.022 4.572 4.470 0.132 0.000 0.235 151 S C 1.610 176.190 174.600 -0.033 0.000 0.988 151 S CA 0.513 58.673 58.200 -0.066 0.000 0.944 151 S CB -0.339 62.845 63.200 -0.027 0.000 0.762 151 S HN 0.443 nan 8.310 nan 0.000 0.526 152 Q N 0.149 119.940 119.800 -0.015 0.000 2.282 152 Q HA 0.424 4.843 4.340 0.132 0.000 0.206 152 Q C -0.103 175.913 176.000 0.027 0.000 0.878 152 Q CA 0.217 56.025 55.803 0.009 0.000 0.944 152 Q CB 0.275 29.023 28.738 0.017 0.000 1.100 152 Q HN 0.653 nan 8.270 nan 0.000 0.509 153 M N 0.419 120.027 119.600 0.013 0.000 2.363 153 M HA 0.270 4.829 4.480 0.132 0.000 0.343 153 M C 0.588 176.921 176.300 0.055 0.000 1.165 153 M CA -0.339 54.981 55.300 0.033 0.000 1.046 153 M CB 1.717 34.320 32.600 0.005 0.000 1.648 153 M HN -0.052 nan 8.290 nan 0.000 0.452 154 L N 0.798 122.070 121.223 0.081 0.000 5.704 154 L HA -0.399 4.020 4.340 0.132 0.000 0.053 154 L C 0.828 177.860 176.870 0.270 0.000 2.571 154 L CA 1.454 56.347 54.840 0.089 0.000 1.641 154 L CB -1.008 41.058 42.059 0.013 0.000 2.792 154 L HN 0.750 nan 8.230 nan 0.000 0.961 155 F N -0.231 119.722 119.950 0.004 0.000 2.660 155 F HA 0.054 4.666 4.527 0.141 0.000 0.302 155 F C 2.084 177.879 175.800 -0.008 0.000 1.103 155 F CA 0.045 58.037 58.000 -0.012 0.000 1.340 155 F CB 0.364 39.344 39.000 -0.032 0.000 1.048 155 F HN 0.275 nan 8.300 nan 0.000 0.551 156 S N 1.394 117.184 115.700 0.149 0.000 2.387 156 S HA -0.165 4.384 4.470 0.132 0.000 0.230 156 S C -0.925 173.688 174.600 0.021 0.000 1.035 156 S CA 1.361 59.578 58.200 0.027 0.000 1.014 156 S CB -1.099 62.043 63.200 -0.097 0.000 0.836 156 S HN 0.266 nan 8.310 nan 0.000 0.466 157 P HA 0.051 nan 4.420 nan 0.000 0.230 157 P C 0.978 178.256 177.300 -0.036 0.000 1.158 157 P CA 0.591 63.688 63.100 -0.005 0.000 0.769 157 P CB -0.185 31.513 31.700 -0.003 0.000 0.807 158 L N 0.442 121.627 121.223 -0.064 0.000 2.349 158 L HA -0.188 4.232 4.340 0.132 0.000 0.220 158 L C 2.366 179.203 176.870 -0.055 0.000 1.130 158 L CA 1.380 56.150 54.840 -0.116 0.000 0.791 158 L CB -1.065 40.877 42.059 -0.196 0.000 0.918 158 L HN 0.225 nan 8.230 nan 0.000 0.444 159 E N 0.767 120.963 120.200 -0.008 0.000 2.338 159 E HA -0.212 4.217 4.350 0.132 0.000 0.197 159 E C 1.604 178.207 176.600 0.005 0.000 1.007 159 E CA 0.819 57.230 56.400 0.017 0.000 0.849 159 E CB -0.052 29.680 29.700 0.054 0.000 0.774 159 E HN 0.529 nan 8.360 nan 0.000 0.506 160 R N 0.541 121.035 120.500 -0.010 0.000 2.432 160 R HA 0.314 4.734 4.340 0.132 0.000 0.260 160 R C 0.168 176.455 176.300 -0.023 0.000 0.935 160 R CA 0.145 56.239 56.100 -0.011 0.000 1.080 160 R CB 0.921 31.216 30.300 -0.009 0.000 1.155 160 R HN 0.068 nan 8.270 nan 0.000 0.531 161 A N 1.609 124.405 122.820 -0.040 0.000 2.477 161 A HA 0.129 4.528 4.320 0.132 0.000 0.246 161 A C -0.051 177.517 177.584 -0.027 0.000 1.078 161 A CA 0.278 52.284 52.037 -0.051 0.000 0.770 161 A CB 0.402 19.350 19.000 -0.087 0.000 1.011 161 A HN 0.063 nan 8.150 nan 0.000 0.494 162 Q N 1.429 121.216 119.800 -0.023 0.000 2.397 162 Q HA 0.280 4.700 4.340 0.132 0.000 0.275 162 Q C -1.016 174.980 176.000 -0.007 0.000 1.090 162 Q CA -1.081 54.718 55.803 -0.008 0.000 0.809 162 Q CB 1.312 30.048 28.738 -0.004 0.000 1.362 162 Q HN 0.787 nan 8.270 nan 0.000 0.431 163 N N 0.371 119.073 118.700 0.004 0.000 2.353 163 N HA 0.155 4.974 4.740 0.132 0.000 0.248 163 N C 1.192 176.702 175.510 0.001 0.000 1.240 163 N CA 1.733 54.787 53.050 0.006 0.000 0.862 163 N CB 0.370 38.865 38.487 0.014 0.000 1.086 163 N HN 0.922 nan 8.380 nan 0.000 0.453 164 G N 0.575 109.374 108.800 -0.001 0.000 2.258 164 G HA2 -0.270 3.770 3.960 0.132 0.000 0.233 164 G HA3 -0.270 3.770 3.960 0.132 0.000 0.233 164 G C 0.201 175.094 174.900 -0.012 0.000 1.006 164 G CA -0.091 45.007 45.100 -0.004 0.000 0.620 164 G HN 0.496 nan 8.290 nan 0.000 0.511 165 M N 1.835 121.423 119.600 -0.020 0.000 2.248 165 M HA 0.412 4.971 4.480 0.132 0.000 0.337 165 M C 0.473 176.735 176.300 -0.063 0.000 1.121 165 M CA 0.341 55.624 55.300 -0.029 0.000 1.155 165 M CB 0.872 33.451 32.600 -0.034 0.000 1.514 165 M HN 0.154 nan 8.290 nan 0.000 0.452 166 S N 3.010 118.653 115.700 -0.095 0.000 2.537 166 S HA 0.519 5.068 4.470 0.132 0.000 0.275 166 S C -0.233 174.175 174.600 -0.321 0.000 1.272 166 S CA -0.628 57.411 58.200 -0.268 0.000 1.050 166 S CB 0.397 63.326 63.200 -0.451 0.000 0.961 166 S HN 0.448 nan 8.310 nan 0.000 0.496 167 I N 3.378 123.759 120.570 -0.314 0.000 2.362 167 I HA 0.314 4.563 4.170 0.132 0.000 0.289 167 I C -1.238 174.759 176.117 -0.201 0.000 0.994 167 I CA -0.609 60.581 61.300 -0.183 0.000 1.158 167 I CB 0.925 38.867 38.000 -0.097 0.000 1.315 167 I HN 0.586 nan 8.210 nan 0.000 0.451 168 Y N 6.555 126.935 120.300 0.133 0.000 2.335 168 Y HA 0.531 5.159 4.550 0.130 0.000 0.339 168 Y C -0.104 176.013 175.900 0.360 0.000 0.987 168 Y CA -0.655 57.598 58.100 0.256 0.000 1.140 168 Y CB 1.074 39.687 38.460 0.255 0.000 1.173 168 Y HN 0.292 nan 8.280 nan 0.000 0.486 169 L N 3.045 124.567 121.223 0.499 0.000 2.325 169 L HA 0.647 5.067 4.340 0.132 0.000 0.278 169 L C 0.106 177.227 176.870 0.418 0.000 1.023 169 L CA -0.642 54.438 54.840 0.399 0.000 0.811 169 L CB 2.016 44.180 42.059 0.176 0.000 1.249 169 L HN 0.554 nan 8.230 nan 0.000 0.431 170 T N -0.609 114.115 114.554 0.284 0.000 2.876 170 T HA 0.317 4.746 4.350 0.132 0.000 0.289 170 T C -0.344 174.414 174.700 0.096 0.000 1.014 170 T CA -0.611 61.566 62.100 0.129 0.000 0.986 170 T CB 1.287 70.079 68.868 -0.126 0.000 1.021 170 T HN 0.744 nan 8.240 nan 0.000 0.458 171 D N 2.726 123.196 120.400 0.116 0.000 2.463 171 D HA 0.246 4.966 4.640 0.132 0.000 0.224 171 D C 0.742 177.033 176.300 -0.015 0.000 1.174 171 D CA -0.392 53.646 54.000 0.062 0.000 0.829 171 D CB -0.043 40.826 40.800 0.116 0.000 0.993 171 D HN 0.798 nan 8.370 nan 0.000 0.497 172 K N -1.654 118.685 120.400 -0.101 0.000 3.609 172 K HA -0.220 4.180 4.320 0.132 0.000 0.277 172 K C 1.004 177.491 176.600 -0.188 0.000 1.196 172 K CA 1.475 57.613 56.287 -0.248 0.000 1.022 172 K CB -1.505 30.875 32.500 -0.201 0.000 1.292 172 K HN 0.150 nan 8.250 nan 0.000 0.484 173 E N 0.238 120.404 120.200 -0.056 0.000 2.228 173 E HA 0.146 4.575 4.350 0.132 0.000 0.197 173 E C 0.289 176.898 176.600 0.015 0.000 0.909 173 E CA 0.779 57.171 56.400 -0.013 0.000 0.911 173 E CB 0.465 30.168 29.700 0.005 0.000 0.887 173 E HN 0.329 nan 8.360 nan 0.000 0.481 174 K N -0.394 119.980 120.400 -0.043 0.000 2.350 174 K HA 0.631 5.031 4.320 0.132 0.000 0.241 174 K C -0.769 175.646 176.600 -0.308 0.000 0.994 174 K CA -0.612 55.534 56.287 -0.235 0.000 0.839 174 K CB 2.418 34.614 32.500 -0.505 0.000 1.244 174 K HN 0.013 nan 8.250 nan 0.000 0.443 175 I N 2.039 122.319 120.570 -0.484 0.000 2.404 175 I HA 0.298 4.547 4.170 0.132 0.000 0.293 175 I C -1.195 174.454 176.117 -0.780 0.000 0.992 175 I CA -0.795 60.237 61.300 -0.447 0.000 1.149 175 I CB 0.930 38.761 38.000 -0.281 0.000 1.315 175 I HN 0.429 nan 8.210 nan 0.000 0.446 176 Y N 4.070 124.296 120.300 -0.123 0.000 2.328 176 Y HA 0.334 4.962 4.550 0.131 0.000 0.336 176 Y C 0.114 175.978 175.900 -0.059 0.000 0.960 176 Y CA -0.743 57.260 58.100 -0.161 0.000 1.134 176 Y CB 1.375 39.794 38.460 -0.067 0.000 1.166 176 Y HN 0.472 nan 8.280 nan 0.000 0.464 177 E N 3.837 123.997 120.200 -0.067 0.000 2.115 177 E HA 0.306 4.735 4.350 0.132 0.000 0.282 177 E C -1.632 174.860 176.600 -0.181 0.000 0.987 177 E CA -0.476 55.869 56.400 -0.092 0.000 0.797 177 E CB 0.635 30.326 29.700 -0.014 0.000 1.086 177 E HN 0.592 nan 8.360 nan 0.000 0.397 178 Y N 3.203 123.411 120.300 -0.154 0.000 2.457 178 Y HA 0.400 5.030 4.550 0.134 0.000 0.333 178 Y C 0.215 176.029 175.900 -0.143 0.000 1.119 178 Y CA -1.003 57.035 58.100 -0.104 0.000 1.143 178 Y CB 1.248 39.663 38.460 -0.075 0.000 1.230 178 Y HN 0.396 nan 8.280 nan 0.000 0.469 179 I N 3.620 124.231 120.570 0.069 0.000 2.406 179 I HA 0.291 4.541 4.170 0.132 0.000 0.290 179 I C -0.129 176.005 176.117 0.028 0.000 0.999 179 I CA -0.981 60.324 61.300 0.009 0.000 1.124 179 I CB 1.398 39.396 38.000 -0.003 0.000 1.289 179 I HN 0.534 nan 8.210 nan 0.000 0.441 180 I N 6.542 127.112 120.570 -0.000 0.000 2.683 180 I HA -0.061 4.188 4.170 0.132 0.000 0.286 180 I C 1.264 177.393 176.117 0.019 0.000 1.175 180 I CA 0.424 61.725 61.300 0.002 0.000 1.429 180 I CB 0.476 38.464 38.000 -0.021 0.000 1.371 180 I HN 0.692 nan 8.210 nan 0.000 0.569 181 K N 2.341 122.763 120.400 0.036 0.000 2.464 181 K HA 0.344 4.743 4.320 0.132 0.000 0.206 181 K C -0.376 176.260 176.600 0.060 0.000 1.186 181 K CA -0.277 56.035 56.287 0.042 0.000 0.990 181 K CB 0.866 33.392 32.500 0.043 0.000 1.003 181 K HN 0.398 nan 8.250 nan 0.000 0.562 182 D N 0.522 120.979 120.400 0.095 0.000 2.937 182 D HA 0.287 5.006 4.640 0.132 0.000 0.215 182 D C -1.859 174.574 176.300 0.222 0.000 1.274 182 D CA -0.465 53.642 54.000 0.179 0.000 0.869 182 D CB 2.665 43.600 40.800 0.226 0.000 1.675 182 D HN -0.068 nan 8.370 nan 0.000 0.538 183 V N 4.660 124.719 119.914 0.240 0.000 2.482 183 V HA 0.734 4.933 4.120 0.132 0.000 0.295 183 V C -0.616 175.627 176.094 0.248 0.000 1.026 183 V CA -0.624 61.751 62.300 0.125 0.000 0.856 183 V CB 0.736 32.580 31.823 0.036 0.000 1.001 183 V HN 0.483 nan 8.190 nan 0.000 0.424 184 F N 1.575 121.515 119.950 -0.017 0.000 2.831 184 F HA 0.942 5.550 4.527 0.135 0.000 0.318 184 F C -0.357 175.439 175.800 -0.006 0.000 1.174 184 F CA -0.840 57.155 58.000 -0.008 0.000 0.918 184 F CB 1.694 40.689 39.000 -0.008 0.000 1.364 184 F HN 0.414 nan 8.300 nan 0.000 0.475 185 T N -0.170 114.475 114.554 0.152 0.000 2.906 185 T HA 0.820 5.249 4.350 0.132 0.000 0.295 185 T C -1.024 173.754 174.700 0.131 0.000 1.061 185 T CA -0.297 61.822 62.100 0.031 0.000 1.000 185 T CB 1.472 70.364 68.868 0.039 0.000 1.103 185 T HN 1.837 nan 8.240 nan 0.000 0.486 186 V N -1.051 118.898 119.914 0.058 0.000 3.130 186 V HA 0.984 5.183 4.120 0.132 0.000 0.310 186 V C 0.287 176.406 176.094 0.043 0.000 1.158 186 V CA -1.363 60.990 62.300 0.088 0.000 1.029 186 V CB 1.070 32.959 31.823 0.110 0.000 1.057 186 V HN 1.468 nan 8.190 nan 0.000 0.436 187 A N 2.585 125.431 122.820 0.043 0.000 2.483 187 A HA 0.559 4.959 4.320 0.132 0.000 0.238 187 A C -0.952 176.642 177.584 0.017 0.000 1.070 187 A CA -0.683 51.370 52.037 0.026 0.000 0.770 187 A CB -0.352 18.663 19.000 0.025 0.000 1.008 187 A HN 0.872 nan 8.150 nan 0.000 0.497 188 P HA -0.109 nan 4.420 nan 0.000 0.222 188 P C 0.892 178.193 177.300 0.003 0.000 1.142 188 P CA 1.948 65.048 63.100 0.000 0.000 0.788 188 P CB -0.005 31.696 31.700 0.001 0.000 0.767 189 E N -0.305 119.901 120.200 0.009 0.000 2.479 189 E HA 0.012 4.441 4.350 0.132 0.000 0.193 189 E C 1.331 177.940 176.600 0.014 0.000 1.049 189 E CA 0.009 56.414 56.400 0.009 0.000 0.870 189 E CB -0.749 28.957 29.700 0.010 0.000 0.944 189 E HN 0.096 nan 8.360 nan 0.000 0.492 190 R N 0.484 120.996 120.500 0.021 0.000 4.609 190 R HA 0.270 4.689 4.340 0.132 0.000 0.235 190 R C 1.479 177.794 176.300 0.025 0.000 1.836 190 R CA 0.288 56.407 56.100 0.032 0.000 1.564 190 R CB -1.034 29.302 30.300 0.060 0.000 1.382 190 R HN 0.432 nan 8.270 nan 0.000 0.776 191 V N 1.525 121.446 119.914 0.011 0.000 3.140 191 V HA -0.220 3.979 4.120 0.132 0.000 0.269 191 V C 2.009 178.107 176.094 0.006 0.000 1.149 191 V CA 2.086 64.388 62.300 0.002 0.000 1.162 191 V CB -0.529 31.292 31.823 -0.004 0.000 0.756 191 V HN 0.655 nan 8.190 nan 0.000 0.523 192 D N 0.371 120.782 120.400 0.018 0.000 2.363 192 D HA -0.099 4.620 4.640 0.132 0.000 0.220 192 D C 1.790 178.110 176.300 0.034 0.000 0.994 192 D CA 1.103 55.116 54.000 0.021 0.000 0.890 192 D CB -0.583 40.229 40.800 0.021 0.000 0.906 192 D HN 0.442 nan 8.370 nan 0.000 0.530 193 V N -0.040 119.902 119.914 0.047 0.000 2.828 193 V HA -0.180 4.019 4.120 0.132 0.000 0.260 193 V C 2.203 178.317 176.094 0.034 0.000 1.101 193 V CA 1.470 63.812 62.300 0.069 0.000 1.123 193 V CB -1.346 30.514 31.823 0.062 0.000 0.704 193 V HN 0.478 nan 8.190 nan 0.000 0.493 194 I N -2.530 118.044 120.570 0.007 0.000 3.883 194 I HA 0.352 4.601 4.170 0.132 0.000 0.326 194 I C 0.087 176.199 176.117 -0.008 0.000 1.283 194 I CA -0.298 60.994 61.300 -0.013 0.000 1.161 194 I CB -0.360 37.617 38.000 -0.038 0.000 1.012 194 I HN 0.053 nan 8.210 nan 0.000 0.421 195 D N 3.267 123.671 120.400 0.006 0.000 2.414 195 D HA 0.084 4.804 4.640 0.132 0.000 0.242 195 D C -0.096 176.212 176.300 0.015 0.000 1.129 195 D CA 0.274 54.278 54.000 0.007 0.000 0.885 195 D CB 0.659 41.466 40.800 0.012 0.000 1.198 195 D HN 0.180 nan 8.370 nan 0.000 0.437 196 D N 0.553 120.961 120.400 0.013 0.000 2.378 196 D HA 0.105 4.824 4.640 0.132 0.000 0.238 196 D C 0.033 176.346 176.300 0.022 0.000 1.180 196 D CA 0.444 54.457 54.000 0.021 0.000 0.895 196 D CB 0.456 41.267 40.800 0.020 0.000 1.192 196 D HN 0.091 nan 8.370 nan 0.000 0.438 197 T N 0.477 115.048 114.554 0.027 0.000 2.807 197 T HA 0.547 4.976 4.350 0.132 0.000 0.279 197 T C -0.035 174.679 174.700 0.022 0.000 0.993 197 T CA -0.713 61.401 62.100 0.023 0.000 0.970 197 T CB 1.494 70.377 68.868 0.025 0.000 0.950 197 T HN 0.418 nan 8.240 nan 0.000 0.441 198 A N 1.949 124.779 122.820 0.016 0.000 2.566 198 A HA 0.461 4.860 4.320 0.132 0.000 0.245 198 A C 1.657 179.250 177.584 0.016 0.000 1.056 198 A CA 0.659 52.705 52.037 0.015 0.000 0.757 198 A CB -0.993 18.013 19.000 0.010 0.000 0.979 198 A HN 1.719 nan 8.150 nan 0.000 0.508 199 G N 1.307 110.117 108.800 0.018 0.000 2.212 199 G HA2 -0.228 3.812 3.960 0.132 0.000 0.266 199 G HA3 -0.228 3.812 3.960 0.132 0.000 0.266 199 G C 0.187 175.101 174.900 0.022 0.000 0.978 199 G CA 0.527 45.637 45.100 0.017 0.000 0.632 199 G HN 0.833 nan 8.290 nan 0.000 0.537 200 L N 0.344 121.584 121.223 0.029 0.000 2.334 200 L HA 0.439 4.859 4.340 0.132 0.000 0.277 200 L C 0.478 177.381 176.870 0.056 0.000 1.075 200 L CA -0.481 54.383 54.840 0.040 0.000 0.804 200 L CB 1.232 43.318 42.059 0.045 0.000 1.174 200 L HN 0.015 nan 8.230 nan 0.000 0.438 201 K N 3.785 124.222 120.400 0.062 0.000 2.299 201 K HA 0.382 4.782 4.320 0.132 0.000 0.268 201 K C -0.790 175.934 176.600 0.206 0.000 1.075 201 K CA -0.265 56.078 56.287 0.094 0.000 0.936 201 K CB 1.033 33.544 32.500 0.019 0.000 1.228 201 K HN 0.554 nan 8.250 nan 0.000 0.454 202 E N 1.105 121.450 120.200 0.241 0.000 2.320 202 E HA 0.479 4.909 4.350 0.132 0.000 0.264 202 E C -1.345 175.331 176.600 0.126 0.000 0.923 202 E CA -1.095 55.445 56.400 0.234 0.000 0.796 202 E CB 2.825 32.594 29.700 0.115 0.000 1.262 202 E HN 0.102 nan 8.360 nan 0.000 0.428 203 V N 0.688 120.540 119.914 -0.103 0.000 2.735 203 V HA 0.573 4.772 4.120 0.132 0.000 0.310 203 V C -1.355 174.662 176.094 -0.129 0.000 1.061 203 V CA -0.089 62.034 62.300 -0.294 0.000 0.913 203 V CB 2.201 33.516 31.823 -0.845 0.000 1.005 203 V HN 0.719 nan 8.190 nan 0.000 0.428 204 T N 7.531 122.036 114.554 -0.082 0.000 2.879 204 T HA 0.599 5.029 4.350 0.132 0.000 0.290 204 T C -0.860 173.795 174.700 -0.074 0.000 0.993 204 T CA -0.287 61.769 62.100 -0.072 0.000 0.975 204 T CB 1.113 69.957 68.868 -0.041 0.000 0.981 204 T HN 0.582 nan 8.240 nan 0.000 0.439 205 L N 2.978 124.129 121.223 -0.121 0.000 2.322 205 L HA 0.837 5.256 4.340 0.132 0.000 0.281 205 L C -0.656 176.154 176.870 -0.099 0.000 1.014 205 L CA -1.182 53.594 54.840 -0.107 0.000 0.815 205 L CB 1.666 43.497 42.059 -0.380 0.000 1.247 205 L HN 0.290 nan 8.230 nan 0.000 0.421 206 V N 0.938 120.880 119.914 0.048 0.000 2.588 206 V HA 0.347 4.546 4.120 0.132 0.000 0.304 206 V C 0.090 176.244 176.094 0.099 0.000 1.042 206 V CA -0.558 61.740 62.300 -0.004 0.000 0.877 206 V CB 2.150 33.953 31.823 -0.033 0.000 0.996 206 V HN 0.755 nan 8.190 nan 0.000 0.425 207 T N 3.640 118.203 114.554 0.014 0.000 2.814 207 T HA 0.236 4.666 4.350 0.132 0.000 0.297 207 T C -0.005 174.623 174.700 -0.120 0.000 0.956 207 T CA -0.051 62.044 62.100 -0.008 0.000 1.123 207 T CB 0.256 69.067 68.868 -0.095 0.000 0.902 207 T HN 0.748 nan 8.240 nan 0.000 0.528 208 C N 3.106 122.310 119.300 -0.159 0.000 2.365 208 C HA 0.826 5.365 4.460 0.132 0.000 0.351 208 C C 0.961 175.936 174.990 -0.025 0.000 1.240 208 C CA -0.450 58.463 59.018 -0.176 0.000 2.062 208 C CB 0.794 28.271 27.740 -0.439 0.000 2.387 208 C HN 0.944 nan 8.230 nan 0.000 0.537 209 T N 0.501 115.095 114.554 0.068 0.000 2.889 209 T HA 0.349 4.778 4.350 0.132 0.000 0.315 209 T C -0.194 174.623 174.700 0.193 0.000 1.291 209 T CA -0.355 61.864 62.100 0.198 0.000 1.028 209 T CB 1.278 70.209 68.868 0.104 0.000 1.235 209 T HN 0.794 nan 8.240 nan 0.000 0.491 210 D N 2.621 123.139 120.400 0.197 0.000 2.395 210 D HA 0.197 4.916 4.640 0.132 0.000 0.213 210 D C 0.958 177.314 176.300 0.092 0.000 1.110 210 D CA -0.069 53.996 54.000 0.109 0.000 0.835 210 D CB -0.020 40.815 40.800 0.058 0.000 0.965 210 D HN 0.521 nan 8.370 nan 0.000 0.505 211 I N 0.514 121.165 120.570 0.135 0.000 3.852 211 I HA -0.032 4.217 4.170 0.132 0.000 0.170 211 I C 1.959 178.106 176.117 0.050 0.000 1.534 211 I CA -0.469 60.875 61.300 0.075 0.000 0.791 211 I CB 0.153 38.187 38.000 0.057 0.000 1.878 211 I HN -0.245 nan 8.210 nan 0.000 0.942 212 E N 1.250 121.439 120.200 -0.019 0.000 2.455 212 E HA -0.165 4.264 4.350 0.132 0.000 0.202 212 E C 1.074 177.707 176.600 0.055 0.000 1.045 212 E CA 0.862 57.271 56.400 0.015 0.000 0.872 212 E CB -0.492 29.201 29.700 -0.010 0.000 0.792 212 E HN 0.586 nan 8.360 nan 0.000 0.542 213 A N 0.545 123.427 122.820 0.104 0.000 2.816 213 A HA -0.324 4.075 4.320 0.132 0.000 0.270 213 A C 0.953 178.561 177.584 0.040 0.000 1.413 213 A CA 1.946 54.032 52.037 0.081 0.000 0.866 213 A CB -2.412 16.634 19.000 0.076 0.000 1.032 213 A HN 0.683 nan 8.150 nan 0.000 0.642 214 T N -5.299 109.266 114.554 0.019 0.000 14.229 214 T HA -0.181 4.249 4.350 0.132 0.000 0.420 214 T C -0.250 174.466 174.700 0.027 0.000 1.440 214 T CA 1.553 63.669 62.100 0.026 0.000 2.332 214 T CB -1.001 67.893 68.868 0.042 0.000 2.753 214 T HN 1.935 nan 8.240 nan 0.000 0.186 215 E N 0.486 120.705 120.200 0.033 0.000 2.408 215 E HA 0.646 5.075 4.350 0.132 0.000 0.275 215 E C -0.774 175.825 176.600 -0.002 0.000 0.935 215 E CA -1.278 55.134 56.400 0.020 0.000 0.775 215 E CB 1.441 31.159 29.700 0.029 0.000 1.277 215 E HN 0.498 nan 8.360 nan 0.000 0.455 216 R N 1.332 121.817 120.500 -0.026 0.000 2.312 216 R HA 0.432 4.852 4.340 0.132 0.000 0.311 216 R C -0.178 176.066 176.300 -0.092 0.000 1.004 216 R CA -0.503 55.556 56.100 -0.068 0.000 0.902 216 R CB 0.572 30.827 30.300 -0.076 0.000 1.073 216 R HN 0.511 nan 8.270 nan 0.000 0.457 217 I N 4.558 125.069 120.570 -0.100 0.000 2.416 217 I HA 0.135 4.384 4.170 0.132 0.000 0.288 217 I C 0.347 176.319 176.117 -0.242 0.000 1.051 217 I CA -0.009 61.205 61.300 -0.142 0.000 1.375 217 I CB 0.604 38.555 38.000 -0.082 0.000 1.407 217 I HN 0.183 nan 8.210 nan 0.000 0.516 218 I N 7.461 127.769 120.570 -0.437 0.000 2.433 218 I HA 0.397 4.646 4.170 0.132 0.000 0.292 218 I C -0.201 175.600 176.117 -0.526 0.000 1.001 218 I CA -0.692 60.265 61.300 -0.572 0.000 1.119 218 I CB 1.714 39.112 38.000 -1.004 0.000 1.289 218 I HN 0.133 nan 8.210 nan 0.000 0.438 219 V N 6.745 126.463 119.914 -0.327 0.000 2.487 219 V HA 0.437 4.636 4.120 0.132 0.000 0.298 219 V C 0.003 176.015 176.094 -0.137 0.000 1.028 219 V CA -0.809 61.364 62.300 -0.212 0.000 0.860 219 V CB 2.218 33.907 31.823 -0.223 0.000 0.991 219 V HN 0.604 nan 8.190 nan 0.000 0.427 220 K N 3.004 123.385 120.400 -0.031 0.000 2.345 220 K HA 0.754 5.153 4.320 0.132 0.000 0.255 220 K C -0.056 176.560 176.600 0.026 0.000 0.934 220 K CA -0.459 55.842 56.287 0.023 0.000 0.801 220 K CB 2.609 35.191 32.500 0.135 0.000 1.137 220 K HN 0.875 nan 8.250 nan 0.000 0.424 221 G N 1.368 110.178 108.800 0.017 0.000 2.605 221 G HA2 0.438 4.477 3.960 0.132 0.000 0.296 221 G HA3 0.438 4.477 3.960 0.132 0.000 0.296 221 G C -1.524 173.487 174.900 0.186 0.000 1.304 221 G CA -0.352 44.793 45.100 0.075 0.000 0.941 221 G HN 0.549 nan 8.290 nan 0.000 0.475 222 E N 0.085 120.412 120.200 0.213 0.000 2.266 222 E HA 0.478 4.907 4.350 0.132 0.000 0.268 222 E C -1.026 175.629 176.600 0.092 0.000 0.879 222 E CA -0.838 55.680 56.400 0.196 0.000 0.762 222 E CB 2.252 32.005 29.700 0.088 0.000 1.199 222 E HN 0.370 nan 8.360 nan 0.000 0.422 223 L N 4.196 125.355 121.223 -0.107 0.000 2.453 223 L HA 0.164 4.584 4.340 0.132 0.000 0.272 223 L C 0.847 177.590 176.870 -0.212 0.000 1.182 223 L CA 0.898 55.450 54.840 -0.480 0.000 0.858 223 L CB 0.682 42.396 42.059 -0.575 0.000 1.120 223 L HN 0.731 nan 8.230 nan 0.000 0.474 224 K N 2.151 122.434 120.400 -0.195 0.000 2.240 224 K HA 0.179 4.578 4.320 0.132 0.000 0.202 224 K C 0.210 176.773 176.600 -0.061 0.000 1.053 224 K CA 0.608 56.843 56.287 -0.086 0.000 0.973 224 K CB 0.477 32.947 32.500 -0.049 0.000 0.924 224 K HN 0.723 nan 8.250 nan 0.000 0.477 225 T N -0.313 114.196 114.554 -0.076 0.000 2.677 225 T HA 0.197 4.627 4.350 0.132 0.000 0.305 225 T C -2.310 172.334 174.700 -0.095 0.000 1.569 225 T CA -0.835 61.251 62.100 -0.024 0.000 0.984 225 T CB 1.497 70.409 68.868 0.074 0.000 1.629 225 T HN 0.418 nan 8.240 nan 0.000 0.494 226 E N 0.514 120.648 120.200 -0.110 0.000 2.430 226 E HA 0.690 5.119 4.350 0.132 0.000 0.279 226 E C -1.878 174.562 176.600 -0.268 0.000 1.003 226 E CA -0.987 55.168 56.400 -0.409 0.000 0.801 226 E CB 1.952 31.415 29.700 -0.394 0.000 1.313 226 E HN 0.755 nan 8.360 nan 0.000 0.459 227 Y N -1.606 118.580 120.300 -0.191 0.000 2.677 227 Y HA 0.441 5.070 4.550 0.132 0.000 0.334 227 Y C -1.085 174.727 175.900 -0.146 0.000 1.196 227 Y CA -1.535 56.486 58.100 -0.132 0.000 1.059 227 Y CB 0.326 38.733 38.460 -0.089 0.000 1.315 227 Y HN 0.277 nan 8.280 nan 0.000 0.455 228 D N 1.166 121.627 120.400 0.102 0.000 2.449 228 D HA -0.007 4.713 4.640 0.132 0.000 0.236 228 D C 0.496 176.872 176.300 0.125 0.000 1.149 228 D CA 0.156 54.197 54.000 0.069 0.000 0.878 228 D CB 0.472 41.309 40.800 0.062 0.000 1.198 228 D HN 0.642 nan 8.370 nan 0.000 0.446 229 F N 2.138 122.068 119.950 -0.033 0.000 2.095 229 F HA -0.274 4.331 4.527 0.131 0.000 0.298 229 F C 1.822 177.621 175.800 -0.001 0.000 1.104 229 F CA 2.030 60.005 58.000 -0.041 0.000 1.232 229 F CB -0.045 38.891 39.000 -0.107 0.000 0.987 229 F HN 0.387 nan 8.300 nan 0.000 0.475 230 D N -0.240 120.275 120.400 0.190 0.000 2.221 230 D HA -0.232 4.487 4.640 0.132 0.000 0.204 230 D C 1.174 177.459 176.300 -0.025 0.000 0.982 230 D CA 1.551 55.606 54.000 0.091 0.000 0.857 230 D CB -0.808 40.048 40.800 0.094 0.000 0.934 230 D HN 0.369 nan 8.370 nan 0.000 0.475 231 K N -0.034 120.348 120.400 -0.029 0.000 2.498 231 K HA 0.472 4.871 4.320 0.132 0.000 0.207 231 K C 0.045 176.530 176.600 -0.193 0.000 1.033 231 K CA -0.254 55.984 56.287 -0.081 0.000 1.138 231 K CB 1.085 33.559 32.500 -0.044 0.000 0.860 231 K HN 0.148 nan 8.250 nan 0.000 0.490 232 A N 2.861 125.561 122.820 -0.201 0.000 2.445 232 A HA 0.238 4.637 4.320 0.132 0.000 0.242 232 A C -2.146 175.252 177.584 -0.310 0.000 1.075 232 A CA -1.142 50.717 52.037 -0.296 0.000 0.777 232 A CB -0.305 18.580 19.000 -0.191 0.000 1.013 232 A HN 0.038 nan 8.150 nan 0.000 0.493 233 P HA 0.043 nan 4.420 nan 0.000 0.264 233 P C 0.914 178.114 177.300 -0.166 0.000 1.179 233 P CA 0.877 63.836 63.100 -0.234 0.000 0.763 233 P CB 0.466 32.041 31.700 -0.209 0.000 0.806 234 A N 3.834 126.581 122.820 -0.122 0.000 1.948 234 A HA -0.237 4.162 4.320 0.132 0.000 0.220 234 A C 1.740 179.275 177.584 -0.082 0.000 1.177 234 A CA 2.123 54.106 52.037 -0.090 0.000 0.636 234 A CB -1.047 17.915 19.000 -0.064 0.000 0.815 234 A HN 0.677 nan 8.150 nan 0.000 0.449 235 D N -0.331 120.017 120.400 -0.086 0.000 2.234 235 D HA -0.062 4.657 4.640 0.132 0.000 0.205 235 D C 1.754 177.975 176.300 -0.132 0.000 0.962 235 D CA 1.298 55.249 54.000 -0.081 0.000 0.855 235 D CB -0.779 39.984 40.800 -0.061 0.000 0.951 235 D HN 0.261 nan 8.370 nan 0.000 0.500 236 V N 1.150 120.950 119.914 -0.190 0.000 2.307 236 V HA -0.174 4.025 4.120 0.132 0.000 0.245 236 V C 2.829 178.852 176.094 -0.119 0.000 1.045 236 V CA 1.016 63.124 62.300 -0.321 0.000 1.024 236 V CB -0.513 31.091 31.823 -0.365 0.000 0.651 236 V HN 0.182 nan 8.190 nan 0.000 0.449 237 L N 0.161 121.335 121.223 -0.082 0.000 2.083 237 L HA -0.194 4.225 4.340 0.132 0.000 0.209 237 L C 2.797 179.702 176.870 0.059 0.000 1.083 237 L CA 1.861 56.691 54.840 -0.017 0.000 0.752 237 L CB -0.657 41.339 42.059 -0.104 0.000 0.899 237 L HN 0.300 nan 8.230 nan 0.000 0.433 238 K N 0.191 120.592 120.400 0.002 0.000 2.148 238 K HA -0.063 4.336 4.320 0.132 0.000 0.204 238 K C 2.084 178.702 176.600 0.030 0.000 1.050 238 K CA 1.020 57.323 56.287 0.026 0.000 0.942 238 K CB -0.325 32.177 32.500 0.003 0.000 0.724 238 K HN 0.461 nan 8.250 nan 0.000 0.446 239 A N -0.641 122.145 122.820 -0.057 0.000 1.930 239 A HA 0.054 4.454 4.320 0.132 0.000 0.217 239 A C 2.067 179.592 177.584 -0.099 0.000 1.175 239 A CA 1.650 53.604 52.037 -0.139 0.000 0.627 239 A CB -0.646 18.187 19.000 -0.278 0.000 0.815 239 A HN 0.560 nan 8.150 nan 0.000 0.443 240 F N 0.174 120.159 119.950 0.059 0.000 2.293 240 F HA -0.001 4.604 4.527 0.129 0.000 0.297 240 F C 0.966 176.846 175.800 0.134 0.000 1.089 240 F CA 0.601 58.686 58.000 0.142 0.000 1.377 240 F CB 0.044 39.165 39.000 0.203 0.000 1.051 240 F HN 0.117 nan 8.300 nan 0.000 0.511 241 N N 0.343 119.209 118.700 0.278 0.000 3.250 241 N HA -0.012 4.807 4.740 0.132 0.000 0.307 241 N C -0.764 174.830 175.510 0.140 0.000 1.355 241 N CA 0.297 53.448 53.050 0.169 0.000 1.192 241 N CB -0.516 38.050 38.487 0.133 0.000 1.478 241 N HN 0.284 nan 8.380 nan 0.000 0.543 242 H N -0.405 118.681 119.070 0.027 0.000 2.895 242 H HA 0.195 4.828 4.556 0.128 0.000 0.373 242 H C -0.291 175.014 175.328 -0.038 0.000 1.174 242 H CA -0.485 55.565 56.048 0.003 0.000 1.144 242 H CB 1.810 31.582 29.762 0.018 0.000 1.793 242 H HN 0.210 nan 8.280 nan 0.000 0.551 243 S N 2.611 118.164 115.700 -0.246 0.000 2.550 243 S HA -0.004 4.545 4.470 0.132 0.000 0.285 243 S C -0.013 174.689 174.600 0.171 0.000 1.326 243 S CA -0.209 57.930 58.200 -0.101 0.000 1.037 243 S CB -0.019 63.117 63.200 -0.107 0.000 0.838 243 S HN 0.442 nan 8.310 nan 0.000 0.519 244 Y N 1.475 121.866 120.300 0.152 0.000 2.379 244 Y HA 0.106 4.725 4.550 0.115 0.000 0.337 244 Y C 1.620 177.615 175.900 0.159 0.000 1.238 244 Y CA -0.606 57.590 58.100 0.159 0.000 1.405 244 Y CB 0.488 39.031 38.460 0.138 0.000 1.310 244 Y HN 0.786 nan 8.280 nan 0.000 0.569 245 N N 2.921 121.810 118.700 0.314 0.000 3.243 245 N HA 0.006 4.825 4.740 0.132 0.000 0.310 245 N C -0.679 174.931 175.510 0.166 0.000 1.313 245 N CA -0.027 53.145 53.050 0.203 0.000 1.204 245 N CB -0.081 38.490 38.487 0.140 0.000 1.483 245 N HN 0.736 nan 8.380 nan 0.000 0.553 246 Q N -0.475 119.443 119.800 0.197 0.000 2.308 246 Q HA 0.289 4.708 4.340 0.132 0.000 0.207 246 Q C -0.042 176.022 176.000 0.108 0.000 1.035 246 Q CA -0.713 55.187 55.803 0.162 0.000 1.008 246 Q CB 1.205 30.089 28.738 0.244 0.000 1.168 246 Q HN 0.162 nan 8.270 nan 0.000 0.565 247 V N 2.179 122.138 119.914 0.074 0.000 2.287 247 V HA 0.174 4.373 4.120 0.132 0.000 0.246 247 V C -0.168 175.967 176.094 0.069 0.000 1.165 247 V CA 0.185 62.510 62.300 0.041 0.000 1.088 247 V CB -1.370 30.448 31.823 -0.009 0.000 1.242 247 V HN 0.748 nan 8.190 nan 0.000 0.497 248 S N 2.552 118.298 115.700 0.077 0.000 2.643 248 S HA 0.778 5.327 4.470 0.132 0.000 0.266 248 S C -0.511 174.132 174.600 0.070 0.000 1.130 248 S CA -0.203 58.048 58.200 0.084 0.000 0.817 248 S CB 2.361 65.632 63.200 0.118 0.000 1.107 248 S HN 0.716 nan 8.310 nan 0.000 0.471 249 T N 0.000 114.590 114.554 0.060 0.000 3.816 249 T HA 0.000 4.429 4.350 0.132 0.000 0.228 249 T CA 0.000 62.129 62.100 0.048 0.000 1.349 249 T CB 0.000 68.890 68.868 0.036 0.000 0.612 249 T HN 0.000 nan 8.240 nan 0.000 0.658