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 2vix_1_A DATA FIRST_RESID 73 DATA SEQUENCE MSQERILDGE EDEINHXIFD LXRTLXDNLP LDRDFIDRLX RYFXDPSDQV DATA SEQUENCE LALRELLNEX DLTAEQVELL TXIINEIISG SEXSVNAGIN SAIQAXLFGN DATA SEQUENCE XMXLEPQLLR ACYRGFIMGN ISTTDQYIEW LGNFGFNHRH TIVNFVEQSL DATA SEQUENCE IVDMDSEXPS CNAYEFGFVL SXLIAIXMIR TSDVIFMXXL ESSSLLXDGS DATA SEQUENCE LSAEQLLLTL LYIFQYPSES EQILTSVIEV SRASHEDSVV YQTYLSSVNE DATA SEQUENCE SPHDIFXSES EREIAINILR ELVTSAYXXE LSR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 73 M C 0.000 176.299 176.300 -0.002 0.000 1.140 73 M CA 0.000 55.300 55.300 0.001 0.000 0.988 73 M CB 0.000 32.602 32.600 0.004 0.000 1.302 74 S N -0.279 115.419 115.700 -0.004 0.000 2.613 74 S HA 0.140 4.633 4.470 0.038 0.000 0.235 74 S C 1.150 175.734 174.600 -0.027 0.000 1.073 74 S CA 0.249 58.440 58.200 -0.015 0.000 0.899 74 S CB 0.481 63.674 63.200 -0.012 0.000 0.818 74 S HN 0.506 nan 8.310 nan 0.000 0.484 75 Q N 1.170 120.962 119.800 -0.014 0.000 2.230 75 Q HA -0.038 4.324 4.340 0.038 0.000 0.202 75 Q C 1.393 177.385 176.000 -0.012 0.000 0.963 75 Q CA 0.993 56.789 55.803 -0.012 0.000 0.866 75 Q CB 0.130 28.874 28.738 0.011 0.000 0.931 75 Q HN 0.355 nan 8.270 nan 0.000 0.452 76 E N 0.151 120.346 120.200 -0.009 0.000 2.208 76 E HA -0.116 4.256 4.350 0.038 0.000 0.193 76 E C 1.330 177.926 176.600 -0.007 0.000 0.988 76 E CA 0.685 57.081 56.400 -0.006 0.000 0.828 76 E CB 0.072 29.769 29.700 -0.005 0.000 0.763 76 E HN 0.335 nan 8.360 nan 0.000 0.478 77 R N 0.468 120.960 120.500 -0.013 0.000 2.334 77 R HA 0.242 4.604 4.340 0.038 0.000 0.220 77 R C 0.530 176.817 176.300 -0.022 0.000 0.917 77 R CA -0.067 56.027 56.100 -0.010 0.000 1.073 77 R CB 0.230 30.526 30.300 -0.008 0.000 1.056 77 R HN 0.057 nan 8.270 nan 0.000 0.506 78 I N 1.958 122.505 120.570 -0.038 0.000 2.352 78 I HA 0.050 4.243 4.170 0.038 0.000 0.290 78 I C 0.669 176.787 176.117 0.001 0.000 1.036 78 I CA -0.070 61.193 61.300 -0.060 0.000 1.336 78 I CB 1.179 39.105 38.000 -0.124 0.000 1.407 78 I HN 0.041 nan 8.210 nan 0.000 0.497 79 L N 5.353 126.588 121.223 0.020 0.000 2.984 79 L HA 0.302 4.664 4.340 0.038 0.000 0.246 79 L C -0.125 176.791 176.870 0.076 0.000 1.268 79 L CA 0.079 54.946 54.840 0.044 0.000 1.054 79 L CB -0.306 41.777 42.059 0.041 0.000 1.393 79 L HN 0.517 nan 8.230 nan 0.000 0.532 80 D N 1.569 122.043 120.400 0.123 0.000 2.464 80 D HA 0.518 5.180 4.640 0.038 0.000 0.243 80 D C 0.418 176.817 176.300 0.165 0.000 1.104 80 D CA 0.428 54.532 54.000 0.173 0.000 0.883 80 D CB 1.250 42.233 40.800 0.305 0.000 1.050 80 D HN 0.301 nan 8.370 nan 0.000 0.524 81 G N 2.634 111.490 108.800 0.094 0.000 2.712 81 G HA2 -0.156 3.827 3.960 0.038 0.000 0.683 81 G HA3 -0.156 3.827 3.960 0.038 0.000 0.683 81 G C -0.298 174.634 174.900 0.052 0.000 1.320 81 G CA -0.907 44.231 45.100 0.064 0.000 0.847 81 G HN 0.348 nan 8.290 nan 0.000 0.553 82 E N 0.615 120.834 120.200 0.031 0.000 2.392 82 E HA 0.166 4.539 4.350 0.038 0.000 0.256 82 E C 1.900 178.505 176.600 0.008 0.000 1.145 82 E CA 0.332 56.741 56.400 0.016 0.000 0.929 82 E CB 0.503 30.207 29.700 0.006 0.000 0.998 82 E HN 0.799 nan 8.360 nan 0.000 0.442 83 E N 1.138 121.332 120.200 -0.009 0.000 2.097 83 E HA -0.267 4.106 4.350 0.038 0.000 0.196 83 E C 0.632 177.193 176.600 -0.066 0.000 1.000 83 E CA 1.541 57.926 56.400 -0.024 0.000 0.804 83 E CB 0.017 29.698 29.700 -0.031 0.000 0.740 83 E HN 0.340 nan 8.360 nan 0.000 0.454 84 D N 0.906 121.244 120.400 -0.102 0.000 2.123 84 D HA -0.133 4.529 4.640 0.038 0.000 0.200 84 D C 1.919 178.057 176.300 -0.271 0.000 0.976 84 D CA 1.022 54.873 54.000 -0.248 0.000 0.831 84 D CB -0.228 40.444 40.800 -0.213 0.000 0.974 84 D HN 0.359 nan 8.370 nan 0.000 0.469 85 E N 0.555 120.723 120.200 -0.053 0.000 2.118 85 E HA -0.161 4.211 4.350 0.038 0.000 0.195 85 E C 2.267 178.889 176.600 0.038 0.000 0.992 85 E CA 0.663 57.089 56.400 0.042 0.000 0.804 85 E CB -0.009 29.710 29.700 0.032 0.000 0.741 85 E HN 0.246 nan 8.360 nan 0.000 0.458 86 I N 0.508 121.110 120.570 0.055 0.000 2.252 86 I HA -0.241 3.951 4.170 0.038 0.000 0.245 86 I C 2.271 178.486 176.117 0.163 0.000 1.102 86 I CA 1.108 62.508 61.300 0.167 0.000 1.385 86 I CB -0.265 37.831 38.000 0.161 0.000 1.064 86 I HN 0.157 nan 8.210 nan 0.000 0.414 87 N N -0.885 117.831 118.700 0.028 0.000 2.309 87 N HA -0.119 4.644 4.740 0.038 0.000 0.182 87 N C 0.893 176.459 175.510 0.093 0.000 1.018 87 N CA 0.475 53.532 53.050 0.010 0.000 0.876 87 N CB 0.154 38.555 38.487 -0.144 0.000 0.972 87 N HN 0.223 nan 8.380 nan 0.000 0.434 91 F N 1.411 121.456 119.950 0.158 0.000 2.234 91 F HA -0.067 4.482 4.527 0.037 0.000 0.299 91 F C 1.972 177.865 175.800 0.154 0.000 1.087 91 F CA 1.865 59.946 58.000 0.135 0.000 1.340 91 F CB -0.525 38.543 39.000 0.112 0.000 1.031 91 F HN 0.131 nan 8.300 nan 0.000 0.500 92 D N 1.289 121.188 120.400 -0.834 0.000 2.144 92 D HA -0.107 4.556 4.640 0.038 0.000 0.199 92 D C 1.069 177.280 176.300 -0.149 0.000 0.984 92 D CA 0.943 54.531 54.000 -0.687 0.000 0.834 92 D CB -0.136 40.452 40.800 -0.353 0.000 0.955 92 D HN 0.348 nan 8.370 nan 0.000 0.465 96 T N 1.791 116.348 114.554 0.006 0.000 3.624 96 T HA 0.451 4.824 4.350 0.038 0.000 0.231 96 T C -0.391 174.241 174.700 -0.113 0.000 0.865 96 T CA 0.505 62.597 62.100 -0.013 0.000 0.926 96 T CB -0.394 68.531 68.868 0.094 0.000 1.189 96 T HN 0.107 nan 8.240 nan 0.000 0.640 100 N N 0.706 119.401 118.700 -0.007 0.000 2.305 100 N HA 0.134 4.897 4.740 0.038 0.000 0.179 100 N C 0.697 176.192 175.510 -0.026 0.000 1.019 100 N CA 0.463 53.505 53.050 -0.014 0.000 0.869 100 N CB 0.215 38.693 38.487 -0.015 0.000 1.000 100 N HN 0.096 nan 8.380 nan 0.000 0.431 101 L N 0.851 122.051 121.223 -0.039 0.000 3.597 101 L HA -0.130 4.233 4.340 0.038 0.000 0.440 101 L C -2.423 174.411 176.870 -0.060 0.000 1.277 101 L CA 0.342 55.151 54.840 -0.052 0.000 0.852 101 L CB -2.027 40.011 42.059 -0.035 0.000 1.708 101 L HN 0.153 nan 8.230 nan 0.000 0.885 102 P HA 0.499 nan 4.420 nan 0.000 0.306 102 P C 0.539 177.777 177.300 -0.105 0.000 1.309 102 P CA -0.797 62.260 63.100 -0.072 0.000 0.759 102 P CB 0.963 32.629 31.700 -0.057 0.000 1.314 103 L N -0.466 120.706 121.223 -0.086 0.000 2.448 103 L HA 0.331 4.694 4.340 0.038 0.000 0.258 103 L C 0.007 176.804 176.870 -0.121 0.000 1.104 103 L CA -0.562 54.222 54.840 -0.094 0.000 0.800 103 L CB 0.371 42.400 42.059 -0.051 0.000 1.241 103 L HN 0.220 nan 8.230 nan 0.000 0.472 104 D N 0.459 120.797 120.400 -0.103 0.000 2.485 104 D HA 0.301 4.963 4.640 0.038 0.000 0.229 104 D C 0.028 176.353 176.300 0.041 0.000 1.101 104 D CA -0.228 53.736 54.000 -0.061 0.000 0.906 104 D CB 1.292 42.039 40.800 -0.088 0.000 1.019 104 D HN 0.399 nan 8.370 nan 0.000 0.516 105 R N 0.435 120.981 120.500 0.077 0.000 3.255 105 R HA 0.172 4.535 4.340 0.038 0.000 0.151 105 R C 0.839 177.183 176.300 0.075 0.000 1.600 105 R CA -0.153 55.984 56.100 0.061 0.000 1.255 105 R CB 0.014 30.332 30.300 0.030 0.000 1.317 105 R HN -0.047 nan 8.270 nan 0.000 0.467 106 D N 0.954 121.392 120.400 0.063 0.000 2.363 106 D HA 0.001 4.663 4.640 0.038 0.000 0.226 106 D C 1.027 177.348 176.300 0.035 0.000 1.020 106 D CA 0.291 54.309 54.000 0.030 0.000 0.892 106 D CB 0.063 40.868 40.800 0.008 0.000 0.900 106 D HN 0.016 nan 8.370 nan 0.000 0.531 107 F N 1.571 121.482 119.950 -0.065 0.000 2.126 107 F HA -0.176 4.374 4.527 0.038 0.000 0.299 107 F C 1.965 177.713 175.800 -0.086 0.000 1.096 107 F CA 1.253 59.203 58.000 -0.083 0.000 1.255 107 F CB -0.178 38.788 39.000 -0.057 0.000 0.997 107 F HN -0.116 nan 8.300 nan 0.000 0.479 108 I N -0.067 120.495 120.570 -0.013 0.000 2.315 108 I HA -0.261 3.931 4.170 0.038 0.000 0.248 108 I C 1.925 177.957 176.117 -0.142 0.000 1.117 108 I CA 1.276 62.519 61.300 -0.096 0.000 1.404 108 I CB -0.668 37.345 38.000 0.022 0.000 1.071 108 I HN 0.060 nan 8.210 nan 0.000 0.419 109 D N 0.952 121.289 120.400 -0.106 0.000 2.144 109 D HA -0.124 4.539 4.640 0.038 0.000 0.199 109 D C 2.365 178.557 176.300 -0.179 0.000 0.984 109 D CA 1.103 55.041 54.000 -0.102 0.000 0.834 109 D CB -0.177 40.585 40.800 -0.063 0.000 0.955 109 D HN 0.297 nan 8.370 nan 0.000 0.465 110 R N 0.048 120.373 120.500 -0.291 0.000 2.090 110 R HA 0.054 4.416 4.340 0.038 0.000 0.228 110 R C 1.512 177.415 176.300 -0.662 0.000 1.110 110 R CA -0.022 55.779 56.100 -0.499 0.000 0.973 110 R CB -0.240 29.714 30.300 -0.577 0.000 0.869 110 R HN 0.213 nan 8.270 nan 0.000 0.440 114 Y N 0.094 120.256 120.300 -0.230 0.000 2.242 114 Y HA 0.014 4.586 4.550 0.037 0.000 0.291 114 Y C 0.475 175.978 175.900 -0.662 0.000 1.137 114 Y CA 0.764 58.571 58.100 -0.488 0.000 1.181 114 Y CB 0.230 38.303 38.460 -0.645 0.000 0.989 114 Y HN -0.091 nan 8.280 nan 0.000 0.527 118 P HA -0.117 nan 4.420 nan 0.000 0.217 118 P C 1.057 178.369 177.300 0.021 0.000 1.148 118 P CA 0.912 64.036 63.100 0.041 0.000 0.828 118 P CB 0.302 32.026 31.700 0.039 0.000 0.783 119 S N -0.640 115.073 115.700 0.021 0.000 2.355 119 S HA -0.139 4.353 4.470 0.038 0.000 0.222 119 S C 1.507 176.077 174.600 -0.050 0.000 1.031 119 S CA 1.437 59.639 58.200 0.004 0.000 0.993 119 S CB -0.994 62.222 63.200 0.027 0.000 0.859 119 S HN 0.230 nan 8.310 nan 0.000 0.453 120 D N 1.235 121.588 120.400 -0.077 0.000 2.219 120 D HA -0.057 4.606 4.640 0.038 0.000 0.205 120 D C 2.044 178.128 176.300 -0.361 0.000 0.970 120 D CA 0.760 54.609 54.000 -0.250 0.000 0.851 120 D CB -0.232 40.433 40.800 -0.225 0.000 0.943 120 D HN 0.486 nan 8.370 nan 0.000 0.488 121 Q N 0.111 119.837 119.800 -0.123 0.000 2.049 121 Q HA -0.059 4.303 4.340 0.038 0.000 0.198 121 Q C 2.388 178.357 176.000 -0.053 0.000 0.971 121 Q CA 0.712 56.490 55.803 -0.042 0.000 0.833 121 Q CB 0.105 28.870 28.738 0.045 0.000 0.896 121 Q HN 0.109 nan 8.270 nan 0.000 0.434 122 V N 1.185 121.075 119.914 -0.039 0.000 2.343 122 V HA -0.257 3.885 4.120 0.038 0.000 0.247 122 V C 2.174 178.245 176.094 -0.038 0.000 1.051 122 V CA 1.528 63.817 62.300 -0.018 0.000 1.036 122 V CB -0.467 31.354 31.823 -0.003 0.000 0.654 122 V HN 0.350 nan 8.190 nan 0.000 0.451 123 L N -0.059 121.114 121.223 -0.083 0.000 2.131 123 L HA -0.172 4.191 4.340 0.038 0.000 0.210 123 L C 2.669 179.481 176.870 -0.096 0.000 1.092 123 L CA 1.479 56.265 54.840 -0.090 0.000 0.759 123 L CB -0.721 41.264 42.059 -0.124 0.000 0.903 123 L HN 0.372 nan 8.230 nan 0.000 0.435 124 A N 0.080 122.807 122.820 -0.156 0.000 1.898 124 A HA -0.133 4.209 4.320 0.038 0.000 0.216 124 A C 2.212 179.816 177.584 0.033 0.000 1.181 124 A CA 1.264 53.255 52.037 -0.078 0.000 0.620 124 A CB -0.624 18.326 19.000 -0.083 0.000 0.819 124 A HN 0.355 nan 8.150 nan 0.000 0.442 125 L N -1.215 120.030 121.223 0.037 0.000 2.141 125 L HA -0.130 4.232 4.340 0.038 0.000 0.209 125 L C 2.791 179.695 176.870 0.057 0.000 1.094 125 L CA 1.095 55.981 54.840 0.076 0.000 0.763 125 L CB -0.401 41.704 42.059 0.078 0.000 0.908 125 L HN 0.338 nan 8.230 nan 0.000 0.437 126 R N -0.257 120.261 120.500 0.030 0.000 2.115 126 R HA -0.165 4.197 4.340 0.038 0.000 0.226 126 R C 2.172 178.491 176.300 0.031 0.000 1.100 126 R CA 1.001 57.117 56.100 0.026 0.000 0.980 126 R CB -0.030 30.277 30.300 0.012 0.000 0.875 126 R HN 0.186 nan 8.270 nan 0.000 0.445 127 E N 0.586 120.806 120.200 0.033 0.000 2.150 127 E HA -0.121 4.251 4.350 0.038 0.000 0.193 127 E C 1.526 178.164 176.600 0.064 0.000 0.985 127 E CA 0.757 57.183 56.400 0.045 0.000 0.814 127 E CB -0.010 29.720 29.700 0.048 0.000 0.752 127 E HN 0.051 nan 8.360 nan 0.000 0.466 128 L N 0.079 121.349 121.223 0.079 0.000 2.191 128 L HA -0.083 4.280 4.340 0.038 0.000 0.212 128 L C 1.848 178.757 176.870 0.064 0.000 1.103 128 L CA 1.253 56.147 54.840 0.090 0.000 0.769 128 L CB -0.324 41.807 42.059 0.121 0.000 0.908 128 L HN 0.247 nan 8.230 nan 0.000 0.438 129 L N -0.923 120.331 121.223 0.052 0.000 2.599 129 L HA -0.032 4.330 4.340 0.038 0.000 0.230 129 L C 1.139 178.028 176.870 0.033 0.000 1.141 129 L CA 0.102 54.964 54.840 0.038 0.000 0.877 129 L CB -0.380 41.699 42.059 0.033 0.000 1.009 129 L HN 0.268 nan 8.230 nan 0.000 0.447 130 N N -0.088 118.634 118.700 0.037 0.000 2.280 130 N HA -0.011 4.751 4.740 0.038 0.000 0.192 130 N C 0.615 176.146 175.510 0.035 0.000 1.109 130 N CA 0.006 53.075 53.050 0.033 0.000 0.855 130 N CB 0.238 38.744 38.487 0.032 0.000 0.974 130 N HN 0.538 nan 8.380 nan 0.000 0.482 134 L N 1.684 122.913 121.223 0.010 0.000 2.530 134 L HA 0.189 4.551 4.340 0.038 0.000 0.273 134 L C 1.236 178.106 176.870 0.000 0.000 1.141 134 L CA 1.006 55.849 54.840 0.006 0.000 0.905 134 L CB 0.025 42.088 42.059 0.006 0.000 1.202 134 L HN 0.297 nan 8.230 nan 0.000 0.473 135 T N 1.538 116.089 114.554 -0.005 0.000 3.317 135 T HA 0.327 4.700 4.350 0.038 0.000 0.250 135 T C 0.890 175.584 174.700 -0.011 0.000 1.106 135 T CA 0.395 62.489 62.100 -0.010 0.000 0.986 135 T CB -0.265 68.592 68.868 -0.019 0.000 1.010 135 T HN 0.812 nan 8.240 nan 0.000 0.560 136 A N 2.072 124.888 122.820 -0.007 0.000 2.416 136 A HA -0.070 4.273 4.320 0.038 0.000 0.679 136 A C 0.837 178.416 177.584 -0.008 0.000 0.152 136 A CA 0.198 52.232 52.037 -0.006 0.000 0.074 136 A CB -1.141 17.855 19.000 -0.005 0.000 3.935 136 A HN 0.339 nan 8.150 nan 0.000 0.542 137 E N -0.365 119.832 120.200 -0.006 0.000 3.449 137 E HA -0.402 3.971 4.350 0.038 0.000 0.289 137 E C 1.268 177.861 176.600 -0.011 0.000 0.870 137 E CA 2.237 58.634 56.400 -0.006 0.000 0.946 137 E CB -1.612 28.084 29.700 -0.006 0.000 1.476 137 E HN 1.313 nan 8.360 nan 0.000 0.466 138 Q N -0.212 119.578 119.800 -0.016 0.000 2.482 138 Q HA 0.136 4.498 4.340 0.038 0.000 0.209 138 Q C 1.858 177.846 176.000 -0.019 0.000 0.961 138 Q CA 0.992 56.780 55.803 -0.026 0.000 0.945 138 Q CB -0.005 28.709 28.738 -0.040 0.000 1.012 138 Q HN 0.169 nan 8.270 nan 0.000 0.515 139 V N 1.237 121.146 119.914 -0.008 0.000 2.343 139 V HA -0.253 3.889 4.120 0.038 0.000 0.247 139 V C 1.778 177.874 176.094 0.004 0.000 1.051 139 V CA 2.223 64.524 62.300 0.001 0.000 1.036 139 V CB -0.386 31.440 31.823 0.005 0.000 0.654 139 V HN 0.353 nan 8.190 nan 0.000 0.451 140 E N -0.447 119.754 120.200 0.001 0.000 2.208 140 E HA -0.112 4.261 4.350 0.038 0.000 0.193 140 E C 1.733 178.335 176.600 0.003 0.000 0.988 140 E CA 0.485 56.888 56.400 0.004 0.000 0.828 140 E CB -0.164 29.538 29.700 0.002 0.000 0.763 140 E HN 0.420 nan 8.360 nan 0.000 0.478 141 L N -0.169 121.050 121.223 -0.005 0.000 2.599 141 L HA 0.098 4.460 4.340 0.038 0.000 0.230 141 L C 1.286 178.152 176.870 -0.006 0.000 1.141 141 L CA 0.678 55.512 54.840 -0.010 0.000 0.877 141 L CB 0.239 42.282 42.059 -0.027 0.000 1.009 141 L HN 0.154 nan 8.230 nan 0.000 0.447 142 L N -2.145 119.080 121.223 0.004 0.000 2.547 142 L HA 0.239 4.602 4.340 0.038 0.000 0.218 142 L C 1.443 178.339 176.870 0.043 0.000 1.048 142 L CA 0.820 55.676 54.840 0.027 0.000 0.859 142 L CB -0.187 41.884 42.059 0.021 0.000 1.128 142 L HN 0.324 nan 8.230 nan 0.000 0.483 146 I N 2.138 122.737 120.570 0.048 0.000 2.252 146 I HA -0.209 3.984 4.170 0.038 0.000 0.245 146 I C 2.027 178.163 176.117 0.031 0.000 1.102 146 I CA 1.717 63.040 61.300 0.038 0.000 1.385 146 I CB -0.327 37.694 38.000 0.035 0.000 1.064 146 I HN 0.336 nan 8.210 nan 0.000 0.414 147 N N 0.465 119.182 118.700 0.028 0.000 2.354 147 N HA -0.149 4.614 4.740 0.038 0.000 0.179 147 N C 1.717 177.241 175.510 0.023 0.000 1.021 147 N CA 0.835 53.899 53.050 0.024 0.000 0.887 147 N CB -0.138 38.361 38.487 0.021 0.000 0.974 147 N HN 0.390 nan 8.380 nan 0.000 0.437 148 E N 0.462 120.678 120.200 0.026 0.000 2.150 148 E HA 0.005 4.377 4.350 0.038 0.000 0.193 148 E C 1.711 178.325 176.600 0.024 0.000 0.985 148 E CA 0.582 56.996 56.400 0.025 0.000 0.814 148 E CB 0.074 29.791 29.700 0.028 0.000 0.752 148 E HN 0.283 nan 8.360 nan 0.000 0.466 149 I N 0.327 120.913 120.570 0.027 0.000 2.286 149 I HA -0.214 3.979 4.170 0.038 0.000 0.245 149 I C 2.192 178.323 176.117 0.023 0.000 1.104 149 I CA 0.723 62.039 61.300 0.026 0.000 1.397 149 I CB -0.061 37.956 38.000 0.029 0.000 1.072 149 I HN 0.162 nan 8.210 nan 0.000 0.417 150 I N -0.275 120.309 120.570 0.023 0.000 2.233 150 I HA -0.191 4.001 4.170 0.038 0.000 0.243 150 I C 1.551 177.678 176.117 0.018 0.000 1.093 150 I CA 0.439 61.752 61.300 0.021 0.000 1.380 150 I CB -0.149 37.864 38.000 0.022 0.000 1.067 150 I HN 0.081 nan 8.210 nan 0.000 0.413 151 S N 0.765 116.475 115.700 0.017 0.000 2.737 151 S HA 0.090 4.582 4.470 0.038 0.000 0.315 151 S C 1.086 175.693 174.600 0.012 0.000 1.236 151 S CA 0.873 59.081 58.200 0.014 0.000 1.093 151 S CB -0.199 63.009 63.200 0.014 0.000 0.832 151 S HN 0.734 nan 8.310 nan 0.000 0.507 152 G N 3.580 112.386 108.800 0.009 0.000 2.176 152 G HA2 -0.225 3.758 3.960 0.038 0.000 0.253 152 G HA3 -0.225 3.758 3.960 0.038 0.000 0.253 152 G C 0.383 175.287 174.900 0.007 0.000 0.979 152 G CA 0.353 45.457 45.100 0.007 0.000 0.641 152 G HN 1.030 nan 8.290 nan 0.000 0.530 153 S N 0.430 116.136 115.700 0.010 0.000 2.977 153 S HA 0.402 4.895 4.470 0.038 0.000 0.250 153 S C 0.337 174.945 174.600 0.013 0.000 1.005 153 S CA -0.226 57.980 58.200 0.011 0.000 1.081 153 S CB 0.901 64.111 63.200 0.017 0.000 1.018 153 S HN 0.546 nan 8.310 nan 0.000 0.539 157 V N 4.109 124.048 119.914 0.042 0.000 2.255 157 V HA -0.147 3.996 4.120 0.038 0.000 0.247 157 V C 2.214 178.343 176.094 0.058 0.000 1.051 157 V CA 2.474 64.801 62.300 0.045 0.000 1.018 157 V CB -0.814 31.029 31.823 0.033 0.000 0.641 157 V HN 0.521 nan 8.190 nan 0.000 0.445 158 N N 0.415 119.152 118.700 0.061 0.000 2.223 158 N HA -0.091 4.671 4.740 0.038 0.000 0.185 158 N C 1.821 177.404 175.510 0.122 0.000 1.016 158 N CA 1.546 54.644 53.050 0.079 0.000 0.863 158 N CB -0.529 38.003 38.487 0.076 0.000 0.983 158 N HN 0.505 nan 8.380 nan 0.000 0.429 159 A N 0.570 123.472 122.820 0.137 0.000 1.933 159 A HA 0.019 4.361 4.320 0.038 0.000 0.218 159 A C 2.374 180.107 177.584 0.248 0.000 1.175 159 A CA 1.831 54.008 52.037 0.233 0.000 0.628 159 A CB -1.083 18.006 19.000 0.148 0.000 0.814 159 A HN 0.350 nan 8.150 nan 0.000 0.444 160 G N -0.129 108.769 108.800 0.163 0.000 2.402 160 G HA2 -0.117 3.865 3.960 0.038 0.000 0.216 160 G HA3 -0.117 3.865 3.960 0.038 0.000 0.216 160 G C 1.533 176.494 174.900 0.102 0.000 1.162 160 G CA 1.031 46.215 45.100 0.140 0.000 0.777 160 G HN 0.460 nan 8.290 nan 0.000 0.539 161 I N 1.103 121.720 120.570 0.079 0.000 2.163 161 I HA -0.153 4.039 4.170 0.038 0.000 0.240 161 I C 2.414 178.560 176.117 0.048 0.000 1.081 161 I CA 0.889 62.219 61.300 0.050 0.000 1.353 161 I CB -0.219 37.803 38.000 0.038 0.000 1.054 161 I HN 0.057 nan 8.210 nan 0.000 0.407 162 N N 0.624 119.362 118.700 0.063 0.000 2.223 162 N HA -0.130 4.633 4.740 0.038 0.000 0.185 162 N C 1.728 177.228 175.510 -0.016 0.000 1.016 162 N CA 1.701 54.773 53.050 0.036 0.000 0.863 162 N CB -0.322 38.207 38.487 0.069 0.000 0.983 162 N HN 0.373 nan 8.380 nan 0.000 0.429 163 S N -0.937 114.755 115.700 -0.012 0.000 2.597 163 S HA 0.436 4.928 4.470 0.038 0.000 0.224 163 S C 1.624 176.246 174.600 0.037 0.000 0.955 163 S CA 0.064 58.206 58.200 -0.096 0.000 0.933 163 S CB 0.366 63.419 63.200 -0.245 0.000 0.788 163 S HN 0.263 nan 8.310 nan 0.000 0.488 164 A N 2.983 125.831 122.820 0.046 0.000 1.858 164 A HA 0.066 4.408 4.320 0.038 0.000 0.216 164 A C 2.100 179.718 177.584 0.056 0.000 1.190 164 A CA 1.395 53.466 52.037 0.057 0.000 0.617 164 A CB -0.672 18.349 19.000 0.034 0.000 0.827 164 A HN 0.534 nan 8.150 nan 0.000 0.443 165 I N 0.072 120.664 120.570 0.037 0.000 2.163 165 I HA -0.232 3.961 4.170 0.038 0.000 0.243 165 I C 2.527 178.688 176.117 0.073 0.000 1.085 165 I CA 1.324 62.644 61.300 0.034 0.000 1.347 165 I CB -1.606 36.403 38.000 0.014 0.000 1.044 165 I HN 0.386 nan 8.210 nan 0.000 0.408 166 Q N 0.778 120.645 119.800 0.112 0.000 2.170 166 Q HA 0.016 4.378 4.340 0.038 0.000 0.203 166 Q C 1.390 177.614 176.000 0.373 0.000 0.976 166 Q CA 0.905 56.862 55.803 0.257 0.000 0.858 166 Q CB -0.509 28.330 28.738 0.168 0.000 0.907 166 Q HN 0.535 nan 8.270 nan 0.000 0.433 170 F N 0.616 120.494 119.950 -0.120 0.000 2.325 170 F HA 0.120 4.669 4.527 0.037 0.000 0.299 170 F C 2.201 177.837 175.800 -0.274 0.000 1.090 170 F CA 1.644 59.524 58.000 -0.200 0.000 1.392 170 F CB -0.492 38.356 39.000 -0.254 0.000 1.053 170 F HN 0.235 nan 8.300 nan 0.000 0.521 171 G N -0.584 108.153 108.800 -0.105 0.000 2.402 171 G HA2 -0.256 3.726 3.960 0.038 0.000 0.216 171 G HA3 -0.256 3.726 3.960 0.038 0.000 0.216 171 G C 0.860 175.695 174.900 -0.109 0.000 1.162 171 G CA 0.429 45.442 45.100 -0.145 0.000 0.777 171 G HN 0.315 nan 8.290 nan 0.000 0.539 177 E N 4.286 124.478 120.200 -0.013 0.000 2.328 177 E HA 0.256 4.628 4.350 0.038 0.000 0.265 177 E C -1.801 174.782 176.600 -0.029 0.000 1.057 177 E CA -1.165 55.230 56.400 -0.009 0.000 0.916 177 E CB 1.008 30.718 29.700 0.016 0.000 0.993 177 E HN 0.282 nan 8.360 nan 0.000 0.446 178 P HA -0.299 nan 4.420 nan 0.000 0.220 178 P C 0.788 178.073 177.300 -0.026 0.000 1.155 178 P CA 1.943 65.009 63.100 -0.057 0.000 0.880 178 P CB 0.083 31.769 31.700 -0.023 0.000 0.790 179 Q N -1.504 118.306 119.800 0.016 0.000 2.291 179 Q HA -0.123 4.240 4.340 0.038 0.000 0.206 179 Q C 1.760 177.800 176.000 0.067 0.000 0.976 179 Q CA 1.346 57.179 55.803 0.050 0.000 0.875 179 Q CB -1.349 27.425 28.738 0.060 0.000 0.927 179 Q HN 0.121 nan 8.270 nan 0.000 0.450 180 L N 0.188 121.446 121.223 0.059 0.000 2.093 180 L HA -0.013 4.350 4.340 0.038 0.000 0.208 180 L C 2.112 179.064 176.870 0.136 0.000 1.085 180 L CA 1.463 56.377 54.840 0.125 0.000 0.755 180 L CB -0.689 41.466 42.059 0.160 0.000 0.904 180 L HN 0.355 nan 8.230 nan 0.000 0.435 181 L N -1.260 119.924 121.223 -0.064 0.000 2.093 181 L HA -0.190 4.173 4.340 0.038 0.000 0.208 181 L C 2.682 179.612 176.870 0.100 0.000 1.085 181 L CA 1.003 55.661 54.840 -0.303 0.000 0.755 181 L CB -0.468 41.082 42.059 -0.848 0.000 0.904 181 L HN 0.270 nan 8.230 nan 0.000 0.435 182 R N 0.615 121.202 120.500 0.144 0.000 2.096 182 R HA -0.180 4.182 4.340 0.038 0.000 0.235 182 R C 2.295 178.746 176.300 0.253 0.000 1.127 182 R CA 1.493 57.737 56.100 0.240 0.000 0.968 182 R CB -0.194 30.201 30.300 0.159 0.000 0.861 182 R HN 0.319 nan 8.270 nan 0.000 0.440 183 A N 0.393 123.338 122.820 0.208 0.000 1.930 183 A HA -0.190 4.152 4.320 0.038 0.000 0.217 183 A C 2.498 180.249 177.584 0.277 0.000 1.175 183 A CA 1.413 53.574 52.037 0.206 0.000 0.627 183 A CB -1.138 17.966 19.000 0.173 0.000 0.815 183 A HN 0.677 nan 8.150 nan 0.000 0.443 184 C N -1.764 117.744 119.300 0.347 0.000 2.442 184 C HA -0.154 4.329 4.460 0.038 0.000 0.279 184 C C 2.448 177.707 174.990 0.448 0.000 1.237 184 C CA 1.508 60.786 59.018 0.434 0.000 1.722 184 C CB -1.345 26.563 27.740 0.281 0.000 2.056 184 C HN 0.700 nan 8.230 nan 0.000 0.469 185 Y N 1.471 121.955 120.300 0.306 0.000 2.224 185 Y HA -0.054 4.518 4.550 0.037 0.000 0.289 185 Y C 2.754 178.799 175.900 0.242 0.000 1.146 185 Y CA 2.176 60.400 58.100 0.207 0.000 1.182 185 Y CB -0.700 37.765 38.460 0.009 0.000 0.983 185 Y HN 0.324 nan 8.280 nan 0.000 0.524 186 R N -0.434 120.166 120.500 0.167 0.000 2.080 186 R HA -0.162 4.200 4.340 0.038 0.000 0.236 186 R C 2.507 178.820 176.300 0.021 0.000 1.137 186 R CA 1.596 57.727 56.100 0.052 0.000 0.943 186 R CB -0.983 29.390 30.300 0.121 0.000 0.846 186 R HN 0.520 nan 8.270 nan 0.000 0.431 187 G N -0.256 108.621 108.800 0.127 0.000 2.432 187 G HA2 -0.286 3.696 3.960 0.038 0.000 0.219 187 G HA3 -0.286 3.696 3.960 0.038 0.000 0.219 187 G C 1.201 176.167 174.900 0.111 0.000 1.135 187 G CA 0.384 45.557 45.100 0.122 0.000 0.767 187 G HN 0.355 nan 8.290 nan 0.000 0.550 188 F N 2.361 122.331 119.950 0.033 0.000 2.113 188 F HA -0.020 4.529 4.527 0.037 0.000 0.297 188 F C 2.263 177.979 175.800 -0.140 0.000 1.103 188 F CA 1.362 59.371 58.000 0.014 0.000 1.248 188 F CB -0.180 38.931 39.000 0.186 0.000 0.999 188 F HN 0.187 nan 8.300 nan 0.000 0.475 189 I N -1.948 118.404 120.570 -0.364 0.000 3.684 189 I HA 0.129 4.321 4.170 0.038 0.000 0.304 189 I C 1.706 177.627 176.117 -0.328 0.000 1.278 189 I CA 1.062 62.083 61.300 -0.465 0.000 1.272 189 I CB -0.400 37.351 38.000 -0.415 0.000 1.029 189 I HN 0.263 nan 8.210 nan 0.000 0.458 190 M N 0.256 119.716 119.600 -0.233 0.000 2.379 190 M HA 0.453 4.955 4.480 0.038 0.000 0.265 190 M C 1.301 177.521 176.300 -0.134 0.000 1.095 190 M CA 0.073 55.281 55.300 -0.153 0.000 1.075 190 M CB 0.569 33.116 32.600 -0.087 0.000 1.443 190 M HN 0.382 nan 8.290 nan 0.000 0.519 191 G N 0.167 108.875 108.800 -0.154 0.000 2.525 191 G HA2 0.169 4.151 3.960 0.038 0.000 0.287 191 G HA3 0.169 4.151 3.960 0.038 0.000 0.287 191 G C -0.346 174.454 174.900 -0.167 0.000 1.350 191 G CA -0.353 44.673 45.100 -0.123 0.000 1.039 191 G HN 0.349 nan 8.290 nan 0.000 0.513 192 N N -0.467 118.161 118.700 -0.121 0.000 2.635 192 N HA 0.100 4.862 4.740 0.038 0.000 0.252 192 N C -0.492 174.973 175.510 -0.076 0.000 1.589 192 N CA -0.240 52.743 53.050 -0.113 0.000 0.828 192 N CB 0.474 38.932 38.487 -0.048 0.000 1.403 192 N HN 0.602 nan 8.380 nan 0.000 0.518 193 I N -1.131 119.381 120.570 -0.096 0.000 2.676 193 I HA 0.599 4.792 4.170 0.038 0.000 0.309 193 I C 1.036 177.107 176.117 -0.078 0.000 0.990 193 I CA -0.726 60.534 61.300 -0.066 0.000 1.168 193 I CB 1.540 39.504 38.000 -0.059 0.000 1.343 193 I HN 0.033 nan 8.210 nan 0.000 0.482 194 S N 2.269 117.941 115.700 -0.048 0.000 2.587 194 S HA 0.096 4.588 4.470 0.038 0.000 0.260 194 S C 1.010 175.573 174.600 -0.062 0.000 1.353 194 S CA 0.096 58.269 58.200 -0.044 0.000 0.995 194 S CB 0.813 63.995 63.200 -0.030 0.000 0.912 194 S HN 0.776 nan 8.310 nan 0.000 0.568 195 T N 1.841 116.363 114.554 -0.053 0.000 2.684 195 T HA -0.108 4.264 4.350 0.038 0.000 0.267 195 T C 1.921 176.595 174.700 -0.044 0.000 1.036 195 T CA 2.138 64.208 62.100 -0.051 0.000 1.148 195 T CB -1.042 67.797 68.868 -0.047 0.000 0.863 195 T HN 0.833 nan 8.240 nan 0.000 0.436 196 T N 1.772 116.301 114.554 -0.042 0.000 2.821 196 T HA -0.089 4.284 4.350 0.038 0.000 0.267 196 T C 1.624 176.344 174.700 0.033 0.000 1.046 196 T CA 1.064 63.164 62.100 0.001 0.000 1.139 196 T CB -0.388 68.480 68.868 0.001 0.000 0.871 196 T HN 0.279 nan 8.240 nan 0.000 0.454 197 D N 0.640 121.039 120.400 -0.001 0.000 2.219 197 D HA -0.058 4.605 4.640 0.038 0.000 0.205 197 D C 2.240 178.500 176.300 -0.067 0.000 0.970 197 D CA 0.809 54.810 54.000 0.001 0.000 0.851 197 D CB -0.188 40.609 40.800 -0.006 0.000 0.943 197 D HN 0.294 nan 8.370 nan 0.000 0.488 198 Q N -0.686 119.024 119.800 -0.149 0.000 2.049 198 Q HA -0.121 4.242 4.340 0.038 0.000 0.198 198 Q C 1.924 177.658 176.000 -0.443 0.000 0.971 198 Q CA 1.120 56.678 55.803 -0.408 0.000 0.833 198 Q CB -0.589 27.852 28.738 -0.495 0.000 0.896 198 Q HN 0.325 nan 8.270 nan 0.000 0.434 199 Y N 0.254 120.389 120.300 -0.275 0.000 2.128 199 Y HA -0.222 4.353 4.550 0.041 0.000 0.284 199 Y C 1.874 177.794 175.900 0.034 0.000 1.154 199 Y CA 1.927 59.999 58.100 -0.047 0.000 1.149 199 Y CB -0.120 38.353 38.460 0.021 0.000 0.976 199 Y HN 0.159 nan 8.280 nan 0.000 0.505 200 I N -0.268 120.395 120.570 0.155 0.000 2.226 200 I HA -0.319 3.873 4.170 0.038 0.000 0.245 200 I C 2.527 178.690 176.117 0.076 0.000 1.100 200 I CA 1.824 63.194 61.300 0.116 0.000 1.374 200 I CB -0.456 37.611 38.000 0.112 0.000 1.057 200 I HN 0.316 nan 8.210 nan 0.000 0.413 201 E N 0.501 120.710 120.200 0.015 0.000 2.051 201 E HA -0.248 4.124 4.350 0.038 0.000 0.192 201 E C 2.191 178.879 176.600 0.147 0.000 0.991 201 E CA 1.517 57.931 56.400 0.024 0.000 0.799 201 E CB -0.081 29.583 29.700 -0.060 0.000 0.748 201 E HN 0.427 nan 8.360 nan 0.000 0.449 202 W N 1.117 122.459 121.300 0.070 0.000 2.374 202 W HA -0.130 4.551 4.660 0.035 0.000 0.288 202 W C 2.249 178.829 176.519 0.102 0.000 1.218 202 W CA 0.394 57.832 57.345 0.156 0.000 1.245 202 W CB -1.067 28.439 29.460 0.076 0.000 1.126 202 W HN 0.229 nan 8.180 nan 0.000 0.545 203 L N 0.012 121.363 121.223 0.213 0.000 2.017 203 L HA -0.133 4.229 4.340 0.038 0.000 0.208 203 L C 2.392 179.335 176.870 0.122 0.000 1.073 203 L CA 2.105 57.020 54.840 0.125 0.000 0.745 203 L CB -1.082 41.037 42.059 0.099 0.000 0.894 203 L HN 0.020 nan 8.230 nan 0.000 0.432 204 G N -1.155 107.699 108.800 0.091 0.000 2.421 204 G HA2 -0.223 3.759 3.960 0.038 0.000 0.217 204 G HA3 -0.223 3.759 3.960 0.038 0.000 0.217 204 G C 1.285 176.167 174.900 -0.030 0.000 1.143 204 G CA 0.399 45.526 45.100 0.044 0.000 0.784 204 G HN 0.337 nan 8.290 nan 0.000 0.541 205 N N -0.062 118.570 118.700 -0.113 0.000 2.290 205 N HA 0.062 4.825 4.740 0.038 0.000 0.179 205 N C 1.096 176.248 175.510 -0.597 0.000 1.016 205 N CA 0.631 53.423 53.050 -0.429 0.000 0.871 205 N CB -0.089 37.984 38.487 -0.690 0.000 0.987 205 N HN 0.352 nan 8.380 nan 0.000 0.431 206 F N -0.460 119.542 119.950 0.086 0.000 2.728 206 F HA 0.437 4.986 4.527 0.037 0.000 0.314 206 F C 1.256 177.127 175.800 0.119 0.000 1.094 206 F CA 0.072 58.122 58.000 0.084 0.000 1.217 206 F CB 0.239 39.250 39.000 0.018 0.000 1.056 206 F HN -0.076 nan 8.300 nan 0.000 0.577 207 G N 0.445 109.361 108.800 0.194 0.000 2.699 207 G HA2 -0.283 3.700 3.960 0.038 0.000 0.686 207 G HA3 -0.283 3.700 3.960 0.038 0.000 0.686 207 G C 0.161 175.134 174.900 0.123 0.000 1.301 207 G CA -0.366 44.816 45.100 0.137 0.000 0.816 207 G HN 0.108 nan 8.290 nan 0.000 0.595 208 F N 1.391 121.322 119.950 -0.032 0.000 2.126 208 F HA -0.108 4.441 4.527 0.037 0.000 0.299 208 F C 2.373 178.101 175.800 -0.121 0.000 1.096 208 F CA 2.531 60.496 58.000 -0.058 0.000 1.255 208 F CB -0.061 38.913 39.000 -0.044 0.000 0.997 208 F HN 0.448 nan 8.300 nan 0.000 0.479 209 N N -0.871 117.783 118.700 -0.077 0.000 2.381 209 N HA -0.131 4.632 4.740 0.038 0.000 0.182 209 N C 1.198 176.543 175.510 -0.275 0.000 1.025 209 N CA 1.043 53.954 53.050 -0.232 0.000 0.888 209 N CB -0.474 37.867 38.487 -0.244 0.000 0.965 209 N HN 0.392 nan 8.380 nan 0.000 0.438 210 H N -0.199 118.806 119.070 -0.108 0.000 2.586 210 H HA 0.182 4.760 4.556 0.037 0.000 0.273 210 H C 1.557 176.775 175.328 -0.183 0.000 0.997 210 H CA 0.053 56.032 56.048 -0.115 0.000 1.177 210 H CB 0.360 30.089 29.762 -0.056 0.000 1.471 210 H HN 0.393 nan 8.280 nan 0.000 0.538 211 R N 0.206 120.596 120.500 -0.183 0.000 2.152 211 R HA -0.083 4.280 4.340 0.038 0.000 0.232 211 R C 0.665 176.876 176.300 -0.149 0.000 1.117 211 R CA 1.415 57.367 56.100 -0.247 0.000 0.981 211 R CB -0.454 29.617 30.300 -0.383 0.000 0.870 211 R HN 0.419 nan 8.270 nan 0.000 0.451 212 H N -0.247 118.773 119.070 -0.083 0.000 2.520 212 H HA 0.134 4.714 4.556 0.040 0.000 0.279 212 H C 1.377 176.677 175.328 -0.047 0.000 0.990 212 H CA 1.021 57.051 56.048 -0.030 0.000 1.288 212 H CB 0.648 30.405 29.762 -0.008 0.000 1.446 212 H HN 0.211 nan 8.280 nan 0.000 0.538 213 T N 0.756 115.344 114.554 0.056 0.000 2.942 213 T HA -0.074 4.299 4.350 0.038 0.000 0.265 213 T C 1.937 176.543 174.700 -0.158 0.000 1.062 213 T CA 0.553 62.670 62.100 0.028 0.000 1.139 213 T CB -0.014 68.904 68.868 0.083 0.000 0.883 213 T HN 0.150 nan 8.240 nan 0.000 0.468 214 I N 2.309 122.708 120.570 -0.286 0.000 2.315 214 I HA -0.127 4.066 4.170 0.038 0.000 0.248 214 I C 2.410 178.143 176.117 -0.641 0.000 1.117 214 I CA 0.793 61.749 61.300 -0.573 0.000 1.404 214 I CB -0.195 37.357 38.000 -0.748 0.000 1.071 214 I HN 0.185 nan 8.210 nan 0.000 0.419 215 V N -0.969 118.690 119.914 -0.425 0.000 2.667 215 V HA -0.135 4.008 4.120 0.038 0.000 0.252 215 V C 2.125 178.042 176.094 -0.296 0.000 1.065 215 V CA 1.915 64.017 62.300 -0.330 0.000 1.083 215 V CB -1.094 30.725 31.823 -0.007 0.000 0.692 215 V HN 0.382 nan 8.190 nan 0.000 0.468 216 N N 0.466 119.021 118.700 -0.241 0.000 2.216 216 N HA -0.070 4.693 4.740 0.038 0.000 0.183 216 N C 1.566 176.783 175.510 -0.489 0.000 1.017 216 N CA 1.848 54.773 53.050 -0.208 0.000 0.861 216 N CB -0.601 37.887 38.487 0.001 0.000 0.986 216 N HN 0.700 nan 8.380 nan 0.000 0.428 217 F N 1.862 121.203 119.950 -1.014 0.000 2.134 217 F HA -0.118 4.431 4.527 0.037 0.000 0.299 217 F C 1.967 177.289 175.800 -0.796 0.000 1.097 217 F CA 0.949 58.072 58.000 -1.462 0.000 1.264 217 F CB -0.521 37.654 39.000 -1.374 0.000 1.001 217 F HN -0.215 nan 8.300 nan 0.000 0.479 218 V N 0.609 119.966 119.914 -0.928 0.000 2.407 218 V HA -0.285 3.858 4.120 0.038 0.000 0.248 218 V C 2.433 178.220 176.094 -0.512 0.000 1.055 218 V CA 2.205 64.043 62.300 -0.770 0.000 1.049 218 V CB -0.799 30.655 31.823 -0.616 0.000 0.662 218 V HN 0.461 nan 8.190 nan 0.000 0.455 219 E N -0.421 119.538 120.200 -0.401 0.000 2.047 219 E HA -0.232 4.140 4.350 0.038 0.000 0.191 219 E C 2.365 178.806 176.600 -0.266 0.000 0.987 219 E CA 1.082 57.340 56.400 -0.237 0.000 0.799 219 E CB -0.017 29.589 29.700 -0.157 0.000 0.752 219 E HN 0.504 nan 8.360 nan 0.000 0.449 220 Q N 0.146 119.750 119.800 -0.327 0.000 2.124 220 Q HA -0.100 4.262 4.340 0.038 0.000 0.202 220 Q C 2.359 178.147 176.000 -0.353 0.000 0.977 220 Q CA 1.387 57.045 55.803 -0.242 0.000 0.850 220 Q CB -0.236 28.449 28.738 -0.088 0.000 0.901 220 Q HN 0.191 nan 8.270 nan 0.000 0.429 221 S N 1.266 116.575 115.700 -0.651 0.000 2.368 221 S HA -0.107 4.385 4.470 0.038 0.000 0.224 221 S C 1.937 176.159 174.600 -0.630 0.000 1.029 221 S CA 0.791 58.482 58.200 -0.849 0.000 0.988 221 S CB -0.267 61.932 63.200 -1.668 0.000 0.838 221 S HN 0.274 nan 8.310 nan 0.000 0.462 222 L N 2.010 122.990 121.223 -0.406 0.000 2.042 222 L HA -0.043 4.319 4.340 0.038 0.000 0.210 222 L C 1.897 178.642 176.870 -0.209 0.000 1.076 222 L CA 1.621 56.403 54.840 -0.096 0.000 0.749 222 L CB -0.533 41.546 42.059 0.034 0.000 0.893 222 L HN 0.251 nan 8.230 nan 0.000 0.432 223 I N -1.536 118.913 120.570 -0.203 0.000 2.179 223 I HA -0.279 3.913 4.170 0.038 0.000 0.242 223 I C 2.299 178.317 176.117 -0.165 0.000 1.088 223 I CA 1.298 62.493 61.300 -0.175 0.000 1.357 223 I CB -0.387 37.536 38.000 -0.129 0.000 1.051 223 I HN 0.092 nan 8.210 nan 0.000 0.409 224 V N 0.365 120.180 119.914 -0.165 0.000 2.358 224 V HA -0.284 3.859 4.120 0.038 0.000 0.246 224 V C 2.250 178.284 176.094 -0.099 0.000 1.047 224 V CA 2.017 64.244 62.300 -0.122 0.000 1.035 224 V CB -0.632 31.117 31.823 -0.124 0.000 0.658 224 V HN 0.443 nan 8.190 nan 0.000 0.452 225 D N 0.009 120.343 120.400 -0.110 0.000 2.116 225 D HA -0.216 4.447 4.640 0.038 0.000 0.193 225 D C 2.183 178.466 176.300 -0.029 0.000 0.998 225 D CA 1.824 55.833 54.000 0.014 0.000 0.836 225 D CB -0.153 40.759 40.800 0.187 0.000 0.951 225 D HN 0.358 nan 8.370 nan 0.000 0.449 226 M N -0.110 119.336 119.600 -0.258 0.000 2.117 226 M HA -0.157 4.346 4.480 0.038 0.000 0.262 226 M C 1.323 177.559 176.300 -0.106 0.000 1.065 226 M CA 1.503 56.611 55.300 -0.320 0.000 1.114 226 M CB -0.103 32.224 32.600 -0.455 0.000 1.361 226 M HN -0.126 nan 8.290 nan 0.000 0.408 227 D N 0.256 120.603 120.400 -0.089 0.000 2.378 227 D HA 0.026 4.689 4.640 0.038 0.000 0.227 227 D C 0.227 176.519 176.300 -0.013 0.000 1.012 227 D CA 0.321 54.294 54.000 -0.045 0.000 0.905 227 D CB 0.049 40.819 40.800 -0.050 0.000 0.895 227 D HN 0.125 nan 8.370 nan 0.000 0.532 228 S N 0.713 116.415 115.700 0.004 0.000 2.603 228 S HA 0.117 4.610 4.470 0.038 0.000 0.268 228 S C 0.595 175.218 174.600 0.039 0.000 1.317 228 S CA -0.779 57.436 58.200 0.025 0.000 1.012 228 S CB 0.986 64.213 63.200 0.044 0.000 0.926 228 S HN 0.289 nan 8.310 nan 0.000 0.539 232 S N -1.760 114.058 115.700 0.196 0.000 2.436 232 S HA 0.068 4.560 4.470 0.038 0.000 0.228 232 S C 0.722 175.246 174.600 -0.127 0.000 1.014 232 S CA 0.647 58.881 58.200 0.056 0.000 0.950 232 S CB -0.232 63.027 63.200 0.098 0.000 0.784 232 S HN 0.530 nan 8.310 nan 0.000 0.504 233 C N 2.362 121.436 119.300 -0.376 0.000 2.913 233 C HA 0.736 5.219 4.460 0.038 0.000 0.322 233 C C 0.286 175.013 174.990 -0.439 0.000 1.292 233 C CA -1.080 57.542 59.018 -0.659 0.000 1.649 233 C CB 1.486 28.429 27.740 -1.329 0.000 2.139 233 C HN 0.755 nan 8.230 nan 0.000 0.475 234 N N 0.761 119.304 118.700 -0.262 0.000 2.476 234 N HA 0.472 5.235 4.740 0.038 0.000 0.287 234 N C 0.690 176.236 175.510 0.061 0.000 1.262 234 N CA 0.018 53.046 53.050 -0.036 0.000 0.980 234 N CB 0.080 38.575 38.487 0.013 0.000 1.163 234 N HN 0.685 nan 8.380 nan 0.000 0.592 235 A N -0.802 122.112 122.820 0.156 0.000 1.902 235 A HA -0.172 4.170 4.320 0.038 0.000 0.217 235 A C 2.088 179.806 177.584 0.222 0.000 1.181 235 A CA 1.269 53.434 52.037 0.214 0.000 0.623 235 A CB -1.506 17.593 19.000 0.165 0.000 0.818 235 A HN 0.735 nan 8.150 nan 0.000 0.443 236 Y N 0.527 120.857 120.300 0.051 0.000 2.145 236 Y HA -0.221 4.352 4.550 0.038 0.000 0.286 236 Y C 2.430 178.364 175.900 0.056 0.000 1.145 236 Y CA 2.124 60.247 58.100 0.039 0.000 1.148 236 Y CB -0.086 38.376 38.460 0.004 0.000 0.981 236 Y HN 0.455 nan 8.280 nan 0.000 0.507 237 E N -0.526 119.674 120.200 -0.001 0.000 2.110 237 E HA -0.200 4.173 4.350 0.038 0.000 0.193 237 E C 1.811 178.367 176.600 -0.073 0.000 0.988 237 E CA 1.163 57.498 56.400 -0.109 0.000 0.804 237 E CB -0.294 29.298 29.700 -0.179 0.000 0.745 237 E HN 0.407 nan 8.360 nan 0.000 0.458 238 F N 0.651 120.608 119.950 0.012 0.000 2.293 238 F HA -0.025 4.525 4.527 0.037 0.000 0.300 238 F C 2.317 178.128 175.800 0.019 0.000 1.086 238 F CA 1.131 59.144 58.000 0.021 0.000 1.375 238 F CB -0.819 38.206 39.000 0.042 0.000 1.045 238 F HN 0.035 nan 8.300 nan 0.000 0.516 239 G N -0.917 107.984 108.800 0.168 0.000 2.402 239 G HA2 -0.266 3.716 3.960 0.038 0.000 0.216 239 G HA3 -0.266 3.716 3.960 0.038 0.000 0.216 239 G C 1.712 176.677 174.900 0.110 0.000 1.162 239 G CA 0.341 45.496 45.100 0.093 0.000 0.777 239 G HN 0.270 nan 8.290 nan 0.000 0.539 240 F N 1.626 121.473 119.950 -0.172 0.000 2.134 240 F HA -0.032 4.516 4.527 0.036 0.000 0.299 240 F C 2.697 178.443 175.800 -0.090 0.000 1.097 240 F CA 0.537 58.431 58.000 -0.177 0.000 1.264 240 F CB -0.677 38.162 39.000 -0.269 0.000 1.001 240 F HN 0.020 nan 8.300 nan 0.000 0.479 241 V N 0.699 120.609 119.914 -0.007 0.000 2.255 241 V HA -0.323 3.819 4.120 0.038 0.000 0.247 241 V C 2.739 178.907 176.094 0.123 0.000 1.051 241 V CA 1.912 64.172 62.300 -0.067 0.000 1.018 241 V CB -0.897 30.985 31.823 0.098 0.000 0.641 241 V HN 0.369 nan 8.190 nan 0.000 0.445 242 L N -0.254 121.067 121.223 0.163 0.000 1.990 242 L HA -0.144 4.219 4.340 0.038 0.000 0.213 242 L C 1.742 178.691 176.870 0.131 0.000 1.072 242 L CA 1.377 56.304 54.840 0.146 0.000 0.755 242 L CB -0.297 41.828 42.059 0.110 0.000 0.889 242 L HN 0.403 nan 8.230 nan 0.000 0.432 246 I N 0.629 121.257 120.570 0.097 0.000 2.286 246 I HA -0.183 4.009 4.170 0.038 0.000 0.248 246 I C 2.430 178.571 176.117 0.040 0.000 1.115 246 I CA 1.400 62.734 61.300 0.058 0.000 1.392 246 I CB -0.372 37.657 38.000 0.048 0.000 1.065 246 I HN 0.375 nan 8.210 nan 0.000 0.418 247 A N 1.102 123.949 122.820 0.045 0.000 1.933 247 A HA -0.071 4.271 4.320 0.038 0.000 0.218 247 A C 1.518 179.098 177.584 -0.008 0.000 1.175 247 A CA 0.914 52.954 52.037 0.004 0.000 0.628 247 A CB -0.488 18.517 19.000 0.009 0.000 0.814 247 A HN 0.195 nan 8.150 nan 0.000 0.444 251 I N 0.916 121.346 120.570 -0.235 0.000 2.226 251 I HA -0.260 3.933 4.170 0.038 0.000 0.245 251 I C 2.411 178.319 176.117 -0.349 0.000 1.100 251 I CA 1.640 62.701 61.300 -0.397 0.000 1.374 251 I CB -0.462 37.180 38.000 -0.597 0.000 1.057 251 I HN 0.362 nan 8.210 nan 0.000 0.413 252 R N 0.663 121.058 120.500 -0.175 0.000 2.120 252 R HA -0.147 4.215 4.340 0.038 0.000 0.234 252 R C 2.166 178.433 176.300 -0.055 0.000 1.123 252 R CA 1.867 57.975 56.100 0.014 0.000 0.975 252 R CB -0.206 30.167 30.300 0.121 0.000 0.866 252 R HN 0.236 nan 8.270 nan 0.000 0.446 253 T N 0.005 114.519 114.554 -0.068 0.000 2.737 253 T HA -0.153 4.220 4.350 0.038 0.000 0.265 253 T C 1.867 176.556 174.700 -0.017 0.000 1.038 253 T CA 1.668 63.738 62.100 -0.050 0.000 1.144 253 T CB -0.228 68.614 68.868 -0.043 0.000 0.866 253 T HN 0.523 nan 8.240 nan 0.000 0.434 254 S N 1.658 117.342 115.700 -0.028 0.000 2.383 254 S HA -0.168 4.324 4.470 0.038 0.000 0.227 254 S C 1.885 176.551 174.600 0.110 0.000 1.026 254 S CA 1.506 59.729 58.200 0.037 0.000 0.981 254 S CB -0.556 62.657 63.200 0.022 0.000 0.818 254 S HN 0.434 nan 8.310 nan 0.000 0.472 255 D N 1.569 122.022 120.400 0.087 0.000 2.104 255 D HA -0.105 4.558 4.640 0.038 0.000 0.194 255 D C 1.886 178.322 176.300 0.228 0.000 0.994 255 D CA 1.458 55.578 54.000 0.200 0.000 0.830 255 D CB -0.615 40.338 40.800 0.254 0.000 0.959 255 D HN 0.301 nan 8.370 nan 0.000 0.452 256 V N 0.495 120.480 119.914 0.117 0.000 2.407 256 V HA -0.208 3.935 4.120 0.038 0.000 0.248 256 V C 2.622 178.766 176.094 0.084 0.000 1.055 256 V CA 1.372 63.717 62.300 0.074 0.000 1.049 256 V CB -0.353 31.450 31.823 -0.034 0.000 0.662 256 V HN 0.280 nan 8.190 nan 0.000 0.455 257 I N -1.063 119.561 120.570 0.090 0.000 2.202 257 I HA -0.235 3.958 4.170 0.038 0.000 0.242 257 I C 2.293 178.479 176.117 0.115 0.000 1.091 257 I CA 1.720 63.072 61.300 0.086 0.000 1.368 257 I CB -0.458 37.593 38.000 0.085 0.000 1.058 257 I HN 0.320 nan 8.210 nan 0.000 0.410 258 F N 1.258 121.208 119.950 0.000 0.000 2.126 258 F HA -0.171 4.375 4.527 0.032 0.000 0.299 258 F C 1.790 177.569 175.800 -0.035 0.000 1.096 258 F CA 1.180 59.153 58.000 -0.044 0.000 1.255 258 F CB -0.131 38.836 39.000 -0.056 0.000 0.997 258 F HN -0.134 nan 8.300 nan 0.000 0.479 263 E N 1.335 121.451 120.200 -0.141 0.000 2.047 263 E HA -0.192 4.181 4.350 0.038 0.000 0.191 263 E C 1.958 178.523 176.600 -0.059 0.000 0.987 263 E CA 1.979 58.332 56.400 -0.079 0.000 0.799 263 E CB 0.181 29.852 29.700 -0.049 0.000 0.752 263 E HN 0.509 nan 8.360 nan 0.000 0.449 264 S N -0.301 115.364 115.700 -0.058 0.000 2.382 264 S HA -0.084 4.408 4.470 0.038 0.000 0.228 264 S C 2.115 176.695 174.600 -0.032 0.000 1.027 264 S CA 1.281 59.460 58.200 -0.035 0.000 0.991 264 S CB -0.120 63.063 63.200 -0.029 0.000 0.823 264 S HN 0.057 nan 8.310 nan 0.000 0.469 265 S N 1.065 116.729 115.700 -0.060 0.000 2.522 265 S HA 0.182 4.675 4.470 0.038 0.000 0.227 265 S C 0.510 175.083 174.600 -0.046 0.000 0.986 265 S CA 0.589 58.757 58.200 -0.054 0.000 0.929 265 S CB -0.466 62.677 63.200 -0.095 0.000 0.769 265 S HN 0.636 nan 8.310 nan 0.000 0.529 266 S N 0.244 115.915 115.700 -0.049 0.000 3.783 266 S HA -0.139 4.354 4.470 0.038 0.000 0.360 266 S C 0.521 175.094 174.600 -0.045 0.000 1.006 266 S CA 0.241 58.439 58.200 -0.004 0.000 1.115 266 S CB -1.981 61.260 63.200 0.068 0.000 0.893 266 S HN 0.472 nan 8.310 nan 0.000 0.475 267 L N -0.829 120.271 121.223 -0.206 0.000 2.585 267 L HA 0.326 4.689 4.340 0.038 0.000 0.226 267 L C 0.934 177.693 176.870 -0.186 0.000 1.113 267 L CA 0.600 55.194 54.840 -0.410 0.000 0.876 267 L CB 0.072 41.894 42.059 -0.396 0.000 1.072 267 L HN 0.414 nan 8.230 nan 0.000 0.468 271 G N -0.008 108.806 108.800 0.023 0.000 2.194 271 G HA2 -0.302 3.681 3.960 0.038 0.000 0.236 271 G HA3 -0.302 3.681 3.960 0.038 0.000 0.236 271 G C 1.209 176.108 174.900 -0.001 0.000 0.987 271 G CA 1.309 46.410 45.100 0.001 0.000 0.635 271 G HN 0.918 nan 8.290 nan 0.000 0.520 272 S N -0.519 115.190 115.700 0.015 0.000 2.425 272 S HA 0.409 4.901 4.470 0.038 0.000 0.225 272 S C 1.111 175.715 174.600 0.006 0.000 1.024 272 S CA 0.461 58.669 58.200 0.013 0.000 0.951 272 S CB 0.168 63.385 63.200 0.028 0.000 0.796 272 S HN 0.506 nan 8.310 nan 0.000 0.498 273 L N 2.111 123.337 121.223 0.005 0.000 2.312 273 L HA 0.458 4.821 4.340 0.038 0.000 0.281 273 L C 0.241 177.086 176.870 -0.042 0.000 1.070 273 L CA -0.476 54.359 54.840 -0.009 0.000 0.805 273 L CB 1.611 43.662 42.059 -0.013 0.000 1.174 273 L HN 0.145 nan 8.230 nan 0.000 0.434 274 S N 1.539 117.211 115.700 -0.046 0.000 2.480 274 S HA 0.424 4.917 4.470 0.038 0.000 0.286 274 S C 0.928 175.457 174.600 -0.118 0.000 1.180 274 S CA -0.253 57.886 58.200 -0.101 0.000 1.075 274 S CB 1.616 64.760 63.200 -0.093 0.000 0.996 274 S HN 0.703 nan 8.310 nan 0.000 0.487 275 A N 3.760 126.442 122.820 -0.231 0.000 2.067 275 A HA -0.026 4.317 4.320 0.038 0.000 0.219 275 A C 1.881 179.363 177.584 -0.171 0.000 1.158 275 A CA 1.593 53.508 52.037 -0.203 0.000 0.661 275 A CB -0.554 18.277 19.000 -0.280 0.000 0.801 275 A HN 0.951 nan 8.150 nan 0.000 0.452 276 E N -0.580 119.395 120.200 -0.375 0.000 2.046 276 E HA -0.190 4.183 4.350 0.038 0.000 0.190 276 E C 2.042 178.669 176.600 0.045 0.000 0.982 276 E CA 1.009 57.348 56.400 -0.102 0.000 0.800 276 E CB -0.171 29.442 29.700 -0.146 0.000 0.756 276 E HN 0.550 nan 8.360 nan 0.000 0.449 277 Q N 0.023 119.827 119.800 0.006 0.000 2.124 277 Q HA -0.159 4.204 4.340 0.038 0.000 0.202 277 Q C 2.269 178.326 176.000 0.096 0.000 0.977 277 Q CA 0.861 56.693 55.803 0.048 0.000 0.850 277 Q CB -0.114 28.647 28.738 0.039 0.000 0.901 277 Q HN 0.309 nan 8.270 nan 0.000 0.429 278 L N 0.431 121.742 121.223 0.148 0.000 2.093 278 L HA -0.110 4.253 4.340 0.038 0.000 0.208 278 L C 2.252 179.301 176.870 0.299 0.000 1.085 278 L CA 1.158 56.180 54.840 0.305 0.000 0.755 278 L CB -0.921 41.345 42.059 0.345 0.000 0.904 278 L HN 0.198 nan 8.230 nan 0.000 0.435 279 L N -1.222 120.169 121.223 0.280 0.000 2.017 279 L HA -0.254 4.109 4.340 0.038 0.000 0.208 279 L C 2.441 179.279 176.870 -0.052 0.000 1.073 279 L CA 1.477 56.421 54.840 0.173 0.000 0.745 279 L CB -0.166 42.104 42.059 0.351 0.000 0.894 279 L HN 0.244 nan 8.230 nan 0.000 0.432 280 L N -0.792 120.391 121.223 -0.067 0.000 2.079 280 L HA -0.253 4.109 4.340 0.038 0.000 0.210 280 L C 2.487 179.023 176.870 -0.558 0.000 1.081 280 L CA 1.704 56.338 54.840 -0.343 0.000 0.752 280 L CB -0.745 41.144 42.059 -0.283 0.000 0.896 280 L HN 0.305 nan 8.230 nan 0.000 0.433 281 T N 0.084 114.515 114.554 -0.205 0.000 2.746 281 T HA -0.213 4.159 4.350 0.038 0.000 0.267 281 T C 1.806 176.422 174.700 -0.141 0.000 1.039 281 T CA 1.456 63.517 62.100 -0.065 0.000 1.142 281 T CB -0.240 68.687 68.868 0.099 0.000 0.866 281 T HN 0.157 nan 8.240 nan 0.000 0.444 282 L N 0.757 121.843 121.223 -0.229 0.000 2.083 282 L HA 0.075 4.437 4.340 0.038 0.000 0.209 282 L C 2.086 178.428 176.870 -0.880 0.000 1.083 282 L CA 1.494 56.016 54.840 -0.531 0.000 0.752 282 L CB -0.550 40.952 42.059 -0.928 0.000 0.899 282 L HN 0.246 nan 8.230 nan 0.000 0.433 283 L N -1.918 118.945 121.223 -0.600 0.000 2.093 283 L HA -0.216 4.146 4.340 0.038 0.000 0.208 283 L C 2.389 179.126 176.870 -0.222 0.000 1.085 283 L CA 0.892 55.486 54.840 -0.409 0.000 0.755 283 L CB -0.701 41.225 42.059 -0.221 0.000 0.904 283 L HN 0.262 nan 8.230 nan 0.000 0.435 284 Y N -0.199 120.032 120.300 -0.116 0.000 2.293 284 Y HA -0.165 4.408 4.550 0.038 0.000 0.291 284 Y C 2.415 178.311 175.900 -0.007 0.000 1.137 284 Y CA 0.497 58.606 58.100 0.015 0.000 1.202 284 Y CB -0.715 37.791 38.460 0.076 0.000 0.990 284 Y HN 0.092 nan 8.280 nan 0.000 0.537 285 I N -1.287 119.279 120.570 -0.007 0.000 2.264 285 I HA -0.332 3.860 4.170 0.038 0.000 0.248 285 I C 1.905 178.080 176.117 0.096 0.000 1.111 285 I CA 1.175 62.477 61.300 0.002 0.000 1.382 285 I CB -0.461 37.476 38.000 -0.106 0.000 1.060 285 I HN 0.035 nan 8.210 nan 0.000 0.418 286 F N 1.031 120.933 119.950 -0.081 0.000 2.134 286 F HA -0.215 4.334 4.527 0.036 0.000 0.299 286 F C 2.661 178.341 175.800 -0.199 0.000 1.097 286 F CA 1.252 59.030 58.000 -0.369 0.000 1.264 286 F CB -1.161 37.529 39.000 -0.517 0.000 1.001 286 F HN 0.143 nan 8.300 nan 0.000 0.479 287 Q N -1.768 118.002 119.800 -0.050 0.000 2.137 287 Q HA -0.081 4.282 4.340 0.038 0.000 0.198 287 Q C -0.290 175.347 176.000 -0.605 0.000 0.960 287 Q CA 1.146 56.688 55.803 -0.434 0.000 0.847 287 Q CB -0.057 28.247 28.738 -0.723 0.000 0.915 287 Q HN 0.451 nan 8.270 nan 0.000 0.448 288 Y N -1.274 119.113 120.300 0.143 0.000 2.592 288 Y HA 0.273 4.846 4.550 0.039 0.000 0.354 288 Y C -2.090 173.880 175.900 0.117 0.000 1.063 288 Y CA -2.140 56.024 58.100 0.106 0.000 1.205 288 Y CB 1.234 39.726 38.460 0.053 0.000 1.106 288 Y HN 0.038 nan 8.280 nan 0.000 0.649 289 P HA -0.118 nan 4.420 nan 0.000 0.218 289 P C 1.408 178.782 177.300 0.124 0.000 1.149 289 P CA 1.406 64.627 63.100 0.202 0.000 0.817 289 P CB 0.459 32.269 31.700 0.184 0.000 0.785 290 S N -0.042 115.731 115.700 0.121 0.000 2.399 290 S HA -0.136 4.357 4.470 0.038 0.000 0.231 290 S C 1.246 175.880 174.600 0.058 0.000 1.022 290 S CA 1.194 59.438 58.200 0.073 0.000 0.983 290 S CB -0.765 62.477 63.200 0.070 0.000 0.803 290 S HN 0.403 nan 8.310 nan 0.000 0.480 291 E N 0.996 121.246 120.200 0.083 0.000 2.394 291 E HA 0.249 4.621 4.350 0.038 0.000 0.191 291 E C 1.204 177.831 176.600 0.046 0.000 1.044 291 E CA -0.227 56.199 56.400 0.044 0.000 0.939 291 E CB 0.178 29.884 29.700 0.010 0.000 1.089 291 E HN 0.217 nan 8.360 nan 0.000 0.456 292 S N 1.389 117.120 115.700 0.052 0.000 2.359 292 S HA -0.294 4.199 4.470 0.038 0.000 0.223 292 S C 1.924 176.526 174.600 0.004 0.000 1.039 292 S CA 1.524 59.742 58.200 0.030 0.000 1.042 292 S CB -0.119 63.093 63.200 0.021 0.000 0.915 292 S HN 0.443 nan 8.310 nan 0.000 0.439 293 E N 0.610 120.807 120.200 -0.005 0.000 2.058 293 E HA -0.288 4.084 4.350 0.038 0.000 0.194 293 E C 2.242 178.853 176.600 0.018 0.000 0.997 293 E CA 1.462 57.863 56.400 0.001 0.000 0.801 293 E CB -0.157 29.532 29.700 -0.018 0.000 0.746 293 E HN 0.385 nan 8.360 nan 0.000 0.450 294 Q N 0.735 120.538 119.800 0.005 0.000 2.124 294 Q HA -0.130 4.232 4.340 0.038 0.000 0.202 294 Q C 1.913 177.913 176.000 0.001 0.000 0.977 294 Q CA 1.587 57.389 55.803 -0.002 0.000 0.850 294 Q CB -0.232 28.494 28.738 -0.021 0.000 0.901 294 Q HN 0.457 nan 8.270 nan 0.000 0.429 295 I N -0.465 120.110 120.570 0.008 0.000 2.315 295 I HA -0.197 3.995 4.170 0.038 0.000 0.248 295 I C 1.455 177.581 176.117 0.014 0.000 1.117 295 I CA 0.423 61.739 61.300 0.027 0.000 1.404 295 I CB -0.146 37.895 38.000 0.070 0.000 1.071 295 I HN 0.248 nan 8.210 nan 0.000 0.419 296 L N 0.742 121.957 121.223 -0.012 0.000 2.465 296 L HA -0.089 4.274 4.340 0.038 0.000 0.224 296 L C 2.772 179.644 176.870 0.003 0.000 1.145 296 L CA 1.872 56.688 54.840 -0.041 0.000 0.834 296 L CB -1.731 40.338 42.059 0.016 0.000 0.944 296 L HN 0.444 nan 8.230 nan 0.000 0.451 297 T N -3.994 110.575 114.554 0.025 0.000 2.699 297 T HA -0.195 4.177 4.350 0.038 0.000 0.268 297 T C 2.089 176.799 174.700 0.017 0.000 1.036 297 T CA 1.725 63.841 62.100 0.026 0.000 1.147 297 T CB -0.468 68.413 68.868 0.022 0.000 0.862 297 T HN 0.208 nan 8.240 nan 0.000 0.446 298 S N 1.048 116.761 115.700 0.020 0.000 2.383 298 S HA -0.052 4.441 4.470 0.038 0.000 0.229 298 S C 2.201 176.815 174.600 0.025 0.000 1.030 298 S CA 1.197 59.413 58.200 0.027 0.000 1.002 298 S CB -0.585 62.643 63.200 0.046 0.000 0.829 298 S HN 0.446 nan 8.310 nan 0.000 0.467 299 V N 1.987 121.911 119.914 0.017 0.000 2.488 299 V HA -0.070 4.072 4.120 0.038 0.000 0.246 299 V C 2.142 178.231 176.094 -0.008 0.000 1.046 299 V CA 0.965 63.275 62.300 0.016 0.000 1.053 299 V CB -0.555 31.281 31.823 0.023 0.000 0.679 299 V HN 0.416 nan 8.190 nan 0.000 0.458 300 I N 0.256 120.809 120.570 -0.028 0.000 2.226 300 I HA -0.145 4.047 4.170 0.038 0.000 0.245 300 I C 2.431 178.544 176.117 -0.006 0.000 1.100 300 I CA 1.373 62.651 61.300 -0.037 0.000 1.374 300 I CB -1.130 36.852 38.000 -0.029 0.000 1.057 300 I HN 0.375 nan 8.210 nan 0.000 0.413 301 E N 0.438 120.641 120.200 0.006 0.000 2.463 301 E HA -0.090 4.282 4.350 0.038 0.000 0.201 301 E C 2.047 178.655 176.600 0.013 0.000 1.045 301 E CA 0.636 57.043 56.400 0.011 0.000 0.872 301 E CB 0.056 29.764 29.700 0.012 0.000 0.797 301 E HN 0.385 nan 8.360 nan 0.000 0.538 302 V N -0.068 119.856 119.914 0.016 0.000 3.219 302 V HA -0.074 4.069 4.120 0.038 0.000 0.240 302 V C 2.215 178.333 176.094 0.039 0.000 1.222 302 V CA 1.051 63.365 62.300 0.024 0.000 1.181 302 V CB 0.302 32.140 31.823 0.024 0.000 0.941 302 V HN 0.249 nan 8.190 nan 0.000 0.471 303 S N 0.579 116.301 115.700 0.037 0.000 2.453 303 S HA -0.115 4.378 4.470 0.038 0.000 0.231 303 S C 1.947 176.594 174.600 0.079 0.000 1.005 303 S CA 0.887 59.132 58.200 0.074 0.000 0.949 303 S CB -0.385 62.829 63.200 0.022 0.000 0.774 303 S HN 0.508 nan 8.310 nan 0.000 0.510 304 R N 1.131 121.651 120.500 0.034 0.000 2.120 304 R HA 0.105 4.468 4.340 0.038 0.000 0.234 304 R C 2.582 178.891 176.300 0.015 0.000 1.123 304 R CA 1.101 57.215 56.100 0.023 0.000 0.975 304 R CB -0.684 29.624 30.300 0.013 0.000 0.866 304 R HN 0.591 nan 8.270 nan 0.000 0.446 305 A N -0.163 122.667 122.820 0.016 0.000 2.070 305 A HA -0.116 4.226 4.320 0.038 0.000 0.220 305 A C 1.751 179.318 177.584 -0.027 0.000 1.159 305 A CA 1.761 53.798 52.037 -0.001 0.000 0.656 305 A CB 0.080 19.083 19.000 0.005 0.000 0.800 305 A HN 0.256 nan 8.150 nan 0.000 0.453 306 S N -2.754 112.926 115.700 -0.034 0.000 3.019 306 S HA 0.232 4.724 4.470 0.038 0.000 0.258 306 S C 0.230 174.647 174.600 -0.306 0.000 1.082 306 S CA -0.298 57.797 58.200 -0.176 0.000 0.836 306 S CB -0.047 63.022 63.200 -0.218 0.000 0.834 306 S HN 0.667 nan 8.310 nan 0.000 0.457 307 H N 1.028 120.091 119.070 -0.011 0.000 2.615 307 H HA 0.697 5.276 4.556 0.039 0.000 0.346 307 H C -0.496 174.826 175.328 -0.011 0.000 1.200 307 H CA -0.613 55.430 56.048 -0.009 0.000 1.264 307 H CB 0.721 30.476 29.762 -0.012 0.000 1.699 307 H HN 0.006 nan 8.280 nan 0.000 0.567 308 E N 0.159 120.440 120.200 0.135 0.000 2.231 308 E HA 0.106 4.478 4.350 0.038 0.000 0.277 308 E C 0.048 176.681 176.600 0.055 0.000 0.999 308 E CA -0.321 56.124 56.400 0.076 0.000 0.827 308 E CB 0.826 30.569 29.700 0.073 0.000 1.101 308 E HN 0.517 nan 8.360 nan 0.000 0.393 309 D N 1.070 121.485 120.400 0.026 0.000 2.133 309 D HA -0.239 4.424 4.640 0.038 0.000 0.192 309 D C 1.645 177.945 176.300 -0.001 0.000 1.001 309 D CA 2.063 56.028 54.000 -0.059 0.000 0.844 309 D CB -0.265 40.563 40.800 0.047 0.000 0.944 309 D HN 0.503 nan 8.370 nan 0.000 0.447 310 S N -0.270 115.534 115.700 0.174 0.000 2.419 310 S HA -0.145 4.348 4.470 0.038 0.000 0.235 310 S C 2.115 176.827 174.600 0.187 0.000 1.019 310 S CA 1.011 59.370 58.200 0.265 0.000 0.982 310 S CB -0.591 62.799 63.200 0.317 0.000 0.789 310 S HN 0.139 nan 8.310 nan 0.000 0.490 311 V N 2.318 122.302 119.914 0.116 0.000 2.453 311 V HA -0.109 4.033 4.120 0.038 0.000 0.247 311 V C 2.804 178.931 176.094 0.055 0.000 1.048 311 V CA 1.415 63.767 62.300 0.086 0.000 1.049 311 V CB -0.714 31.158 31.823 0.083 0.000 0.672 311 V HN 0.646 nan 8.190 nan 0.000 0.457 312 V N -2.409 117.501 119.914 -0.006 0.000 2.358 312 V HA -0.225 3.917 4.120 0.038 0.000 0.246 312 V C 2.305 178.508 176.094 0.182 0.000 1.047 312 V CA 1.678 63.985 62.300 0.012 0.000 1.035 312 V CB -1.339 30.404 31.823 -0.133 0.000 0.658 312 V HN 0.414 nan 8.190 nan 0.000 0.452 313 Y N 0.947 121.358 120.300 0.185 0.000 2.224 313 Y HA -0.076 4.495 4.550 0.036 0.000 0.289 313 Y C 2.916 178.930 175.900 0.189 0.000 1.146 313 Y CA 1.417 59.623 58.100 0.176 0.000 1.182 313 Y CB -0.784 37.737 38.460 0.101 0.000 0.983 313 Y HN 0.242 nan 8.280 nan 0.000 0.524 314 Q N -0.482 119.490 119.800 0.286 0.000 2.124 314 Q HA -0.132 4.230 4.340 0.038 0.000 0.202 314 Q C 2.194 178.294 176.000 0.167 0.000 0.977 314 Q CA 1.793 57.705 55.803 0.183 0.000 0.850 314 Q CB -0.637 28.171 28.738 0.116 0.000 0.901 314 Q HN 0.442 nan 8.270 nan 0.000 0.429 315 T N 0.183 114.834 114.554 0.161 0.000 2.746 315 T HA -0.150 4.222 4.350 0.038 0.000 0.267 315 T C 1.560 176.347 174.700 0.146 0.000 1.039 315 T CA 1.241 63.388 62.100 0.077 0.000 1.142 315 T CB -0.308 68.531 68.868 -0.048 0.000 0.866 315 T HN 0.307 nan 8.240 nan 0.000 0.444 316 Y N 0.363 120.812 120.300 0.249 0.000 2.263 316 Y HA 0.075 4.648 4.550 0.038 0.000 0.292 316 Y C 2.120 178.123 175.900 0.171 0.000 1.130 316 Y CA 0.401 58.646 58.100 0.241 0.000 1.179 316 Y CB -0.350 38.228 38.460 0.197 0.000 0.998 316 Y HN 0.095 nan 8.280 nan 0.000 0.532 317 L N -0.093 121.308 121.223 0.296 0.000 2.005 317 L HA -0.194 4.169 4.340 0.038 0.000 0.207 317 L C 2.520 179.474 176.870 0.139 0.000 1.072 317 L CA 2.255 57.206 54.840 0.184 0.000 0.744 317 L CB -1.059 41.083 42.059 0.138 0.000 0.895 317 L HN 0.240 nan 8.230 nan 0.000 0.433 318 S N -2.184 113.591 115.700 0.124 0.000 2.419 318 S HA -0.133 4.360 4.470 0.038 0.000 0.233 318 S C 1.970 176.630 174.600 0.100 0.000 1.016 318 S CA 1.234 59.488 58.200 0.089 0.000 0.974 318 S CB -0.715 62.525 63.200 0.067 0.000 0.786 318 S HN 0.476 nan 8.310 nan 0.000 0.492 319 S N 1.303 117.086 115.700 0.140 0.000 2.357 319 S HA 0.042 4.534 4.470 0.038 0.000 0.221 319 S C 1.966 176.662 174.600 0.161 0.000 1.031 319 S CA 1.063 59.361 58.200 0.163 0.000 0.982 319 S CB -0.495 62.858 63.200 0.254 0.000 0.853 319 S HN 0.424 nan 8.310 nan 0.000 0.458 320 V N 3.206 123.232 119.914 0.188 0.000 2.343 320 V HA -0.165 3.978 4.120 0.038 0.000 0.247 320 V C 2.161 178.324 176.094 0.115 0.000 1.051 320 V CA 1.455 63.893 62.300 0.230 0.000 1.036 320 V CB -0.738 31.252 31.823 0.278 0.000 0.654 320 V HN 0.436 nan 8.190 nan 0.000 0.451 321 N N 0.344 119.087 118.700 0.072 0.000 2.166 321 N HA -0.167 4.595 4.740 0.038 0.000 0.186 321 N C 1.770 177.282 175.510 0.005 0.000 1.019 321 N CA 1.479 54.539 53.050 0.017 0.000 0.856 321 N CB -0.169 38.338 38.487 0.032 0.000 0.993 321 N HN 0.628 nan 8.380 nan 0.000 0.426 322 E N 0.019 120.242 120.200 0.039 0.000 2.478 322 E HA 0.116 4.488 4.350 0.038 0.000 0.194 322 E C 0.064 176.684 176.600 0.034 0.000 1.045 322 E CA -0.050 56.374 56.400 0.040 0.000 0.868 322 E CB 0.345 30.075 29.700 0.050 0.000 0.885 322 E HN 0.104 nan 8.360 nan 0.000 0.505 323 S N 1.864 117.581 115.700 0.028 0.000 2.617 323 S HA 0.224 4.716 4.470 0.038 0.000 0.269 323 S C -2.289 172.293 174.600 -0.030 0.000 1.292 323 S CA -1.292 56.916 58.200 0.013 0.000 1.010 323 S CB 0.640 63.866 63.200 0.044 0.000 0.944 323 S HN -0.070 nan 8.310 nan 0.000 0.536 324 P HA 0.093 nan 4.420 nan 0.000 0.265 324 P C 0.033 177.352 177.300 0.030 0.000 1.187 324 P CA 0.219 63.345 63.100 0.042 0.000 0.766 324 P CB 0.298 31.991 31.700 -0.012 0.000 0.820 325 H N 0.131 119.218 119.070 0.027 0.000 2.395 325 H HA -0.054 4.508 4.556 0.011 0.000 0.299 325 H C 0.945 176.318 175.328 0.076 0.000 1.070 325 H CA 1.419 57.511 56.048 0.073 0.000 1.356 325 H CB -0.279 29.510 29.762 0.045 0.000 1.401 325 H HN 0.468 nan 8.280 nan 0.000 0.524 326 D N 0.355 120.833 120.400 0.131 0.000 2.338 326 D HA -0.017 4.646 4.640 0.038 0.000 0.239 326 D C 1.576 177.846 176.300 -0.051 0.000 1.095 326 D CA 0.240 54.272 54.000 0.053 0.000 0.888 326 D CB 0.105 40.923 40.800 0.030 0.000 0.899 326 D HN 0.463 nan 8.370 nan 0.000 0.525 327 I N -0.148 120.327 120.570 -0.158 0.000 2.439 327 I HA -0.162 4.030 4.170 0.038 0.000 0.251 327 I C 1.012 176.841 176.117 -0.480 0.000 1.139 327 I CA 0.599 61.615 61.300 -0.473 0.000 1.438 327 I CB 0.007 37.456 38.000 -0.920 0.000 1.085 327 I HN -0.144 nan 8.210 nan 0.000 0.427 331 E N 1.087 121.312 120.200 0.043 0.000 2.051 331 E HA -0.169 4.203 4.350 0.038 0.000 0.192 331 E C 1.958 178.546 176.600 -0.019 0.000 0.991 331 E CA 2.079 58.495 56.400 0.026 0.000 0.799 331 E CB -0.299 29.418 29.700 0.027 0.000 0.748 331 E HN 0.714 nan 8.360 nan 0.000 0.449 332 S N 0.311 116.004 115.700 -0.011 0.000 2.382 332 S HA -0.155 4.338 4.470 0.038 0.000 0.228 332 S C 1.821 176.391 174.600 -0.050 0.000 1.027 332 S CA 0.974 59.159 58.200 -0.025 0.000 0.991 332 S CB -0.231 62.965 63.200 -0.006 0.000 0.823 332 S HN 0.222 nan 8.310 nan 0.000 0.469 333 E N 1.555 121.735 120.200 -0.034 0.000 2.077 333 E HA -0.103 4.270 4.350 0.038 0.000 0.193 333 E C 2.230 178.691 176.600 -0.232 0.000 0.989 333 E CA 0.923 57.300 56.400 -0.037 0.000 0.800 333 E CB -0.395 29.351 29.700 0.076 0.000 0.746 333 E HN 0.673 nan 8.360 nan 0.000 0.452 334 R N 0.862 121.123 120.500 -0.398 0.000 2.081 334 R HA -0.133 4.229 4.340 0.038 0.000 0.235 334 R C 1.947 177.945 176.300 -0.503 0.000 1.131 334 R CA 1.269 56.835 56.100 -0.889 0.000 0.960 334 R CB 0.134 30.077 30.300 -0.596 0.000 0.856 334 R HN 0.016 nan 8.270 nan 0.000 0.436 335 E N 0.490 120.540 120.200 -0.250 0.000 2.204 335 E HA -0.162 4.210 4.350 0.038 0.000 0.194 335 E C 2.036 178.562 176.600 -0.124 0.000 0.989 335 E CA 0.873 57.184 56.400 -0.148 0.000 0.824 335 E CB -0.089 29.562 29.700 -0.081 0.000 0.756 335 E HN 0.497 nan 8.360 nan 0.000 0.477 336 I N 1.128 121.625 120.570 -0.121 0.000 2.226 336 I HA -0.271 3.922 4.170 0.038 0.000 0.245 336 I C 2.465 178.539 176.117 -0.072 0.000 1.100 336 I CA 1.127 62.385 61.300 -0.071 0.000 1.374 336 I CB -0.320 37.659 38.000 -0.035 0.000 1.057 336 I HN 0.013 nan 8.210 nan 0.000 0.413 337 A N 0.968 123.714 122.820 -0.123 0.000 1.873 337 A HA -0.160 4.183 4.320 0.038 0.000 0.215 337 A C 2.275 179.827 177.584 -0.055 0.000 1.186 337 A CA 1.412 53.410 52.037 -0.064 0.000 0.616 337 A CB -0.746 18.206 19.000 -0.080 0.000 0.823 337 A HN 0.358 nan 8.150 nan 0.000 0.442 338 I N -0.068 120.439 120.570 -0.105 0.000 2.179 338 I HA -0.254 3.939 4.170 0.038 0.000 0.242 338 I C 2.225 178.316 176.117 -0.042 0.000 1.088 338 I CA 1.205 62.470 61.300 -0.058 0.000 1.357 338 I CB -0.444 37.510 38.000 -0.076 0.000 1.051 338 I HN 0.306 nan 8.210 nan 0.000 0.409 339 N N 0.986 119.655 118.700 -0.052 0.000 2.120 339 N HA -0.114 4.648 4.740 0.038 0.000 0.188 339 N C 1.927 177.409 175.510 -0.047 0.000 1.024 339 N CA 1.381 54.405 53.050 -0.043 0.000 0.852 339 N CB -0.200 38.263 38.487 -0.040 0.000 1.003 339 N HN 0.348 nan 8.380 nan 0.000 0.424 340 I N 0.868 121.408 120.570 -0.049 0.000 2.226 340 I HA -0.219 3.974 4.170 0.038 0.000 0.245 340 I C 2.033 178.092 176.117 -0.096 0.000 1.100 340 I CA 0.817 62.081 61.300 -0.061 0.000 1.374 340 I CB -0.159 37.816 38.000 -0.043 0.000 1.057 340 I HN 0.074 nan 8.210 nan 0.000 0.413 341 L N 0.050 121.232 121.223 -0.069 0.000 2.217 341 L HA -0.162 4.200 4.340 0.038 0.000 0.211 341 L C 2.671 179.491 176.870 -0.082 0.000 1.107 341 L CA 0.816 55.609 54.840 -0.078 0.000 0.783 341 L CB -0.381 41.695 42.059 0.028 0.000 0.919 341 L HN 0.170 nan 8.230 nan 0.000 0.442 342 R N 0.512 120.980 120.500 -0.053 0.000 2.075 342 R HA -0.148 4.215 4.340 0.038 0.000 0.232 342 R C 2.093 178.355 176.300 -0.062 0.000 1.126 342 R CA 1.377 57.452 56.100 -0.042 0.000 0.963 342 R CB -0.060 30.222 30.300 -0.030 0.000 0.858 342 R HN 0.322 nan 8.270 nan 0.000 0.435 343 E N -0.359 119.794 120.200 -0.079 0.000 2.106 343 E HA -0.168 4.204 4.350 0.038 0.000 0.192 343 E C 1.674 178.197 176.600 -0.129 0.000 0.984 343 E CA 0.940 57.292 56.400 -0.080 0.000 0.806 343 E CB -0.040 29.617 29.700 -0.072 0.000 0.750 343 E HN 0.135 nan 8.360 nan 0.000 0.458 344 L N 0.363 121.438 121.223 -0.248 0.000 2.083 344 L HA -0.158 4.205 4.340 0.038 0.000 0.209 344 L C 2.221 178.879 176.870 -0.354 0.000 1.083 344 L CA 1.199 55.741 54.840 -0.497 0.000 0.752 344 L CB -0.585 40.849 42.059 -1.042 0.000 0.899 344 L HN 0.026 nan 8.230 nan 0.000 0.433 345 V N -1.122 118.695 119.914 -0.161 0.000 2.270 345 V HA -0.283 3.859 4.120 0.038 0.000 0.245 345 V C 2.413 178.555 176.094 0.080 0.000 1.043 345 V CA 2.119 64.445 62.300 0.042 0.000 1.014 345 V CB -0.856 30.992 31.823 0.042 0.000 0.645 345 V HN 0.463 nan 8.190 nan 0.000 0.447 346 T N -0.083 114.488 114.554 0.028 0.000 2.684 346 T HA -0.212 4.161 4.350 0.038 0.000 0.267 346 T C 2.124 176.886 174.700 0.104 0.000 1.036 346 T CA 1.990 64.130 62.100 0.066 0.000 1.148 346 T CB -0.354 68.530 68.868 0.026 0.000 0.863 346 T HN 0.480 nan 8.240 nan 0.000 0.436 347 S N 1.375 117.105 115.700 0.051 0.000 2.370 347 S HA -0.054 4.439 4.470 0.038 0.000 0.226 347 S C 2.584 177.244 174.600 0.101 0.000 1.033 347 S CA 1.033 59.266 58.200 0.055 0.000 1.011 347 S CB -0.599 62.608 63.200 0.012 0.000 0.852 347 S HN 0.609 nan 8.310 nan 0.000 0.457 348 A N 0.314 123.224 122.820 0.150 0.000 1.898 348 A HA 0.048 4.390 4.320 0.038 0.000 0.216 348 A C 1.127 178.825 177.584 0.190 0.000 1.181 348 A CA 0.735 52.892 52.037 0.200 0.000 0.620 348 A CB -0.673 18.526 19.000 0.331 0.000 0.819 348 A HN 0.515 nan 8.150 nan 0.000 0.442 353 L N 0.963 122.113 121.223 -0.122 0.000 2.270 353 L HA 0.086 4.449 4.340 0.038 0.000 0.210 353 L C 1.556 178.393 176.870 -0.055 0.000 1.104 353 L CA 1.289 56.070 54.840 -0.099 0.000 0.804 353 L CB 0.024 42.030 42.059 -0.088 0.000 0.937 353 L HN 0.047 nan 8.230 nan 0.000 0.450 354 S N -0.301 115.376 115.700 -0.040 0.000 2.699 354 S HA 0.296 4.789 4.470 0.038 0.000 0.251 354 S C 0.479 175.066 174.600 -0.021 0.000 1.179 354 S CA -0.639 57.547 58.200 -0.024 0.000 1.200 354 S CB -0.092 63.100 63.200 -0.013 0.000 0.848 354 S HN 0.166 nan 8.310 nan 0.000 0.472 355 R N 0.000 120.483 120.500 -0.028 0.000 2.786 355 R HA 0.000 4.363 4.340 0.038 0.000 0.208 355 R CA 0.000 56.087 56.100 -0.023 0.000 0.921 355 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 355 R HN 0.000 nan 8.270 nan 0.000 0.535