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 2d1n_1_B DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGPG 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 104 Y HA 0.000 nan 4.550 nan 0.000 0.201 104 Y C 0.000 175.914 175.900 0.024 0.000 1.272 104 Y CA 0.000 58.135 58.100 0.058 0.000 1.940 104 Y CB 0.000 38.499 38.460 0.064 0.000 1.050 105 N N 0.725 119.489 118.700 0.106 0.000 2.287 105 N HA 0.605 5.344 4.740 -0.002 0.000 0.289 105 N C -1.542 173.944 175.510 -0.040 0.000 1.066 105 N CA -0.516 52.508 53.050 -0.043 0.000 0.841 105 N CB 3.142 41.584 38.487 -0.074 0.000 1.599 105 N HN 0.822 nan 8.380 nan 0.000 0.476 106 V N -0.713 119.168 119.914 -0.054 0.000 2.732 106 V HA 0.665 4.784 4.120 -0.002 0.000 0.310 106 V C 0.194 176.187 176.094 -0.169 0.000 1.053 106 V CA -0.805 61.443 62.300 -0.088 0.000 0.957 106 V CB 0.614 32.464 31.823 0.045 0.000 1.018 106 V HN 0.401 nan 8.190 nan 0.000 0.452 107 F N 1.787 121.740 119.950 0.004 0.000 2.490 107 F HA 0.399 4.924 4.527 -0.002 0.000 0.336 107 F C -1.649 174.135 175.800 -0.026 0.000 1.178 107 F CA -1.137 56.849 58.000 -0.023 0.000 1.301 107 F CB -0.225 38.749 39.000 -0.043 0.000 1.175 107 F HN 0.347 nan 8.300 nan 0.000 0.593 108 P HA 0.063 nan 4.420 nan 0.000 0.267 108 P C -0.361 176.976 177.300 0.062 0.000 1.201 108 P CA 0.568 63.714 63.100 0.077 0.000 0.775 108 P CB 0.389 32.125 31.700 0.059 0.000 0.854 109 R N -0.028 120.489 120.500 0.028 0.000 3.994 109 R HA -0.190 4.149 4.340 -0.002 0.000 0.403 109 R C 0.306 176.613 176.300 0.010 0.000 1.126 109 R CA 0.970 57.076 56.100 0.010 0.000 1.143 109 R CB -3.165 27.134 30.300 -0.003 0.000 1.695 109 R HN 0.776 nan 8.270 nan 0.000 0.555 110 T N -1.912 112.662 114.554 0.033 0.000 3.720 110 T HA -0.205 4.144 4.350 -0.002 0.000 0.381 110 T C 0.094 174.799 174.700 0.009 0.000 0.763 110 T CA 0.719 62.836 62.100 0.029 0.000 1.957 110 T CB -1.225 67.644 68.868 0.002 0.000 1.767 110 T HN 0.223 nan 8.240 nan 0.000 0.743 111 L N 1.801 123.043 121.223 0.032 0.000 2.601 111 L HA 0.361 4.700 4.340 -0.002 0.000 0.277 111 L C 0.926 177.759 176.870 -0.061 0.000 1.219 111 L CA 1.202 56.014 54.840 -0.045 0.000 0.915 111 L CB -0.037 41.967 42.059 -0.093 0.000 1.160 111 L HN 0.807 nan 8.230 nan 0.000 0.494 112 K N 2.059 122.387 120.400 -0.120 0.000 2.556 112 K HA 0.410 4.728 4.320 -0.002 0.000 0.274 112 K C -1.523 175.060 176.600 -0.030 0.000 0.966 112 K CA -1.045 55.205 56.287 -0.062 0.000 0.865 112 K CB 0.812 33.209 32.500 -0.171 0.000 1.444 112 K HN 0.182 nan 8.250 nan 0.000 0.433 113 W N 0.858 122.356 121.300 0.330 0.000 2.184 113 W HA 0.212 4.871 4.660 -0.002 0.000 0.338 113 W C 0.699 177.339 176.519 0.201 0.000 1.257 113 W CA -0.273 57.203 57.345 0.218 0.000 1.243 113 W CB 1.211 30.758 29.460 0.145 0.000 1.122 113 W HN 0.594 nan 8.180 nan 0.000 0.585 114 S N 1.368 117.278 115.700 0.349 0.000 2.614 114 S HA 0.076 4.544 4.470 -0.002 0.000 0.230 114 S C -0.225 174.483 174.600 0.180 0.000 0.952 114 S CA -0.311 58.016 58.200 0.212 0.000 0.949 114 S CB -0.691 62.588 63.200 0.132 0.000 0.786 114 S HN 0.414 nan 8.310 nan 0.000 0.478 115 K N -0.726 119.795 120.400 0.202 0.000 2.551 115 K HA 0.444 4.763 4.320 -0.002 0.000 0.269 115 K C -0.299 176.290 176.600 -0.018 0.000 0.949 115 K CA -0.894 55.436 56.287 0.071 0.000 0.849 115 K CB 0.726 33.241 32.500 0.024 0.000 1.411 115 K HN -0.200 nan 8.250 nan 0.000 0.432 116 M N 0.677 120.226 119.600 -0.085 0.000 2.509 116 M HA 0.107 4.586 4.480 -0.002 0.000 0.250 116 M C -0.584 175.522 176.300 -0.323 0.000 1.132 116 M CA 0.388 55.570 55.300 -0.198 0.000 1.080 116 M CB -1.125 31.398 32.600 -0.128 0.000 1.408 116 M HN 0.598 nan 8.290 nan 0.000 0.484 117 N N 1.307 119.847 118.700 -0.266 0.000 2.609 117 N HA 0.392 5.131 4.740 -0.002 0.000 0.234 117 N C -1.047 174.256 175.510 -0.344 0.000 1.001 117 N CA -0.164 52.702 53.050 -0.306 0.000 0.926 117 N CB 1.218 39.587 38.487 -0.197 0.000 1.130 117 N HN -0.065 nan 8.380 nan 0.000 0.510 118 L N 1.077 122.007 121.223 -0.489 0.000 2.352 118 L HA 0.632 4.971 4.340 -0.002 0.000 0.269 118 L C 0.921 177.619 176.870 -0.286 0.000 1.034 118 L CA -0.561 54.005 54.840 -0.457 0.000 0.806 118 L CB 1.207 42.905 42.059 -0.603 0.000 1.244 118 L HN 0.499 nan 8.230 nan 0.000 0.447 119 T N -1.273 113.131 114.554 -0.250 0.000 2.924 119 T HA 0.767 5.116 4.350 -0.002 0.000 0.291 119 T C -0.783 173.836 174.700 -0.136 0.000 1.045 119 T CA -0.597 61.387 62.100 -0.194 0.000 1.015 119 T CB 2.129 70.884 68.868 -0.188 0.000 1.103 119 T HN 0.519 nan 8.240 nan 0.000 0.496 120 Y N -0.820 119.335 120.300 -0.241 0.000 2.615 120 Y HA 0.854 5.403 4.550 -0.002 0.000 0.341 120 Y C -0.858 174.972 175.900 -0.116 0.000 1.089 120 Y CA -1.512 56.462 58.100 -0.211 0.000 1.049 120 Y CB 1.757 40.020 38.460 -0.328 0.000 1.296 120 Y HN 1.031 nan 8.280 nan 0.000 0.470 121 R N 2.540 123.085 120.500 0.074 0.000 2.566 121 R HA 0.525 4.863 4.340 -0.002 0.000 0.271 121 R C -1.988 174.354 176.300 0.069 0.000 1.071 121 R CA -0.771 55.326 56.100 -0.005 0.000 0.915 121 R CB 1.514 31.785 30.300 -0.048 0.000 1.228 121 R HN 0.790 nan 8.270 nan 0.000 0.449 122 I N 5.902 126.509 120.570 0.061 0.000 2.308 122 I HA 0.083 4.251 4.170 -0.002 0.000 0.293 122 I C 1.392 177.491 176.117 -0.029 0.000 1.078 122 I CA -0.126 61.157 61.300 -0.028 0.000 1.292 122 I CB 0.965 38.899 38.000 -0.110 0.000 1.423 122 I HN 0.537 nan 8.210 nan 0.000 0.493 123 V N 6.155 126.063 119.914 -0.011 0.000 2.453 123 V HA -0.109 4.010 4.120 -0.002 0.000 0.247 123 V C 0.791 176.937 176.094 0.086 0.000 1.048 123 V CA 1.395 63.718 62.300 0.038 0.000 1.049 123 V CB -0.763 31.088 31.823 0.046 0.000 0.672 123 V HN 0.956 nan 8.190 nan 0.000 0.457 124 N N -1.930 116.811 118.700 0.068 0.000 2.934 124 N HA 0.342 5.081 4.740 -0.002 0.000 0.253 124 N C -1.639 173.887 175.510 0.027 0.000 1.466 124 N CA -0.823 52.332 53.050 0.174 0.000 0.858 124 N CB 1.400 40.003 38.487 0.194 0.000 1.459 124 N HN 0.026 nan 8.380 nan 0.000 0.532 125 Y N -1.327 118.940 120.300 -0.054 0.000 2.570 125 Y HA 0.611 5.160 4.550 -0.003 0.000 0.345 125 Y C 0.631 176.175 175.900 -0.593 0.000 1.014 125 Y CA -0.830 57.051 58.100 -0.365 0.000 1.063 125 Y CB 2.003 40.038 38.460 -0.709 0.000 1.272 125 Y HN 0.621 nan 8.280 nan 0.000 0.477 126 T N 3.468 117.467 114.554 -0.926 0.000 2.882 126 T HA 0.264 4.612 4.350 -0.002 0.000 0.287 126 T C -1.698 172.856 174.700 -0.242 0.000 0.992 126 T CA -2.141 59.532 62.100 -0.711 0.000 1.076 126 T CB 0.861 69.189 68.868 -0.900 0.000 0.961 126 T HN 0.499 nan 8.240 nan 0.000 0.490 127 P HA 0.074 nan 4.420 nan 0.000 0.236 127 P C 0.504 177.802 177.300 -0.005 0.000 1.177 127 P CA 0.424 63.517 63.100 -0.011 0.000 0.773 127 P CB 0.284 31.989 31.700 0.008 0.000 0.878 128 D N 0.379 120.774 120.400 -0.009 0.000 2.221 128 D HA -0.056 4.583 4.640 -0.002 0.000 0.204 128 D C 1.462 177.776 176.300 0.023 0.000 0.982 128 D CA 1.214 55.230 54.000 0.025 0.000 0.857 128 D CB -0.102 40.752 40.800 0.090 0.000 0.934 128 D HN 0.384 nan 8.370 nan 0.000 0.475 129 M N -2.899 116.705 119.600 0.007 0.000 2.779 129 M HA 0.382 4.861 4.480 -0.002 0.000 0.277 129 M C -0.385 175.942 176.300 0.045 0.000 1.284 129 M CA -0.845 54.465 55.300 0.018 0.000 0.801 129 M CB 1.442 34.050 32.600 0.013 0.000 1.712 129 M HN -0.489 nan 8.290 nan 0.000 0.453 130 T N 0.784 115.369 114.554 0.051 0.000 2.930 130 T HA 0.131 4.480 4.350 -0.002 0.000 0.306 130 T C 1.102 175.893 174.700 0.151 0.000 1.045 130 T CA 0.022 62.175 62.100 0.088 0.000 1.134 130 T CB 0.123 69.019 68.868 0.046 0.000 0.961 130 T HN 0.590 nan 8.240 nan 0.000 0.545 131 H N 1.436 120.485 119.070 -0.035 0.000 2.387 131 H HA -0.082 4.473 4.556 -0.002 0.000 0.299 131 H C 2.278 177.658 175.328 0.087 0.000 1.090 131 H CA 1.220 57.254 56.048 -0.023 0.000 1.332 131 H CB 0.293 29.861 29.762 -0.324 0.000 1.386 131 H HN 0.470 nan 8.280 nan 0.000 0.516 132 S N 0.473 116.267 115.700 0.157 0.000 2.383 132 S HA -0.121 4.348 4.470 -0.002 0.000 0.227 132 S C 1.911 176.563 174.600 0.087 0.000 1.026 132 S CA 0.936 59.206 58.200 0.117 0.000 0.981 132 S CB -0.045 63.196 63.200 0.070 0.000 0.818 132 S HN 0.500 nan 8.310 nan 0.000 0.472 133 E N 0.553 120.787 120.200 0.056 0.000 2.077 133 E HA -0.097 4.251 4.350 -0.002 0.000 0.193 133 E C 2.067 178.636 176.600 -0.051 0.000 0.989 133 E CA 1.084 57.487 56.400 0.005 0.000 0.800 133 E CB -0.169 29.532 29.700 0.001 0.000 0.746 133 E HN 0.245 nan 8.360 nan 0.000 0.452 134 V N 1.377 121.265 119.914 -0.044 0.000 2.358 134 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 134 V C 1.967 177.955 176.094 -0.176 0.000 1.047 134 V CA 1.849 64.016 62.300 -0.221 0.000 1.035 134 V CB -0.366 31.413 31.823 -0.073 0.000 0.658 134 V HN 0.224 nan 8.190 nan 0.000 0.452 135 E N -0.157 120.122 120.200 0.132 0.000 2.072 135 E HA -0.233 4.116 4.350 -0.002 0.000 0.191 135 E C 2.288 179.006 176.600 0.196 0.000 0.985 135 E CA 1.198 57.757 56.400 0.264 0.000 0.801 135 E CB -0.141 29.741 29.700 0.304 0.000 0.750 135 E HN 0.485 nan 8.360 nan 0.000 0.452 136 K N 0.853 121.314 120.400 0.100 0.000 2.026 136 K HA -0.145 4.173 4.320 -0.002 0.000 0.208 136 K C 2.183 178.813 176.600 0.050 0.000 1.048 136 K CA 1.172 57.503 56.287 0.073 0.000 0.929 136 K CB -0.124 32.391 32.500 0.024 0.000 0.713 136 K HN 0.084 nan 8.250 nan 0.000 0.439 137 A N 0.939 123.732 122.820 -0.044 0.000 1.883 137 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 137 A C 1.943 179.599 177.584 0.119 0.000 1.186 137 A CA 1.566 53.583 52.037 -0.034 0.000 0.624 137 A CB -0.857 18.008 19.000 -0.225 0.000 0.822 137 A HN 0.346 nan 8.150 nan 0.000 0.444 138 F N 0.092 120.088 119.950 0.077 0.000 2.134 138 F HA -0.103 4.423 4.527 -0.002 0.000 0.299 138 F C 2.239 178.135 175.800 0.161 0.000 1.097 138 F CA 1.497 59.547 58.000 0.084 0.000 1.264 138 F CB -0.733 38.309 39.000 0.069 0.000 1.001 138 F HN 0.265 nan 8.300 nan 0.000 0.479 139 K N 0.714 121.356 120.400 0.404 0.000 2.057 139 K HA -0.230 4.088 4.320 -0.002 0.000 0.207 139 K C 2.181 178.986 176.600 0.341 0.000 1.049 139 K CA 1.665 58.182 56.287 0.384 0.000 0.931 139 K CB -0.166 32.531 32.500 0.328 0.000 0.714 139 K HN 0.115 nan 8.250 nan 0.000 0.440 140 K N -0.359 120.208 120.400 0.279 0.000 2.288 140 K HA -0.018 4.300 4.320 -0.002 0.000 0.201 140 K C 1.675 178.568 176.600 0.488 0.000 1.048 140 K CA 0.925 57.368 56.287 0.261 0.000 0.956 140 K CB 0.015 32.529 32.500 0.022 0.000 0.746 140 K HN 0.259 nan 8.250 nan 0.000 0.461 141 A N -0.111 122.993 122.820 0.473 0.000 1.970 141 A HA 0.001 4.319 4.320 -0.002 0.000 0.216 141 A C 1.629 179.427 177.584 0.356 0.000 1.170 141 A CA 0.691 52.920 52.037 0.320 0.000 0.645 141 A CB -0.419 18.621 19.000 0.067 0.000 0.816 141 A HN 0.286 nan 8.150 nan 0.000 0.447 142 F N 0.158 120.302 119.950 0.323 0.000 2.234 142 F HA 0.036 4.562 4.527 -0.001 0.000 0.296 142 F C 2.166 178.143 175.800 0.296 0.000 1.089 142 F CA 1.414 59.444 58.000 0.050 0.000 1.343 142 F CB -0.164 38.532 39.000 -0.507 0.000 1.040 142 F HN 0.140 nan 8.300 nan 0.000 0.498 143 K N 0.742 121.417 120.400 0.458 0.000 2.103 143 K HA -0.160 4.158 4.320 -0.002 0.000 0.207 143 K C 2.100 178.877 176.600 0.294 0.000 1.048 143 K CA 1.635 58.137 56.287 0.358 0.000 0.930 143 K CB -0.216 32.441 32.500 0.260 0.000 0.716 143 K HN 0.267 nan 8.250 nan 0.000 0.444 144 V N -2.206 117.852 119.914 0.240 0.000 2.594 144 V HA -0.176 3.943 4.120 -0.002 0.000 0.253 144 V C 1.497 177.583 176.094 -0.013 0.000 1.069 144 V CA 1.336 63.675 62.300 0.065 0.000 1.082 144 V CB -0.909 30.889 31.823 -0.042 0.000 0.680 144 V HN 0.371 nan 8.190 nan 0.000 0.469 145 W N 1.420 122.883 121.300 0.271 0.000 2.539 145 W HA 0.101 4.760 4.660 -0.003 0.000 0.281 145 W C 2.982 179.661 176.519 0.267 0.000 1.220 145 W CA 1.154 58.661 57.345 0.271 0.000 1.332 145 W CB -0.379 29.275 29.460 0.325 0.000 1.095 145 W HN 0.353 nan 8.180 nan 0.000 0.571 146 S N -0.814 115.210 115.700 0.539 0.000 2.489 146 S HA -0.114 4.355 4.470 -0.002 0.000 0.228 146 S C 1.153 175.879 174.600 0.210 0.000 0.995 146 S CA 1.107 59.506 58.200 0.332 0.000 0.934 146 S CB -0.334 63.066 63.200 0.333 0.000 0.771 146 S HN 0.056 nan 8.310 nan 0.000 0.522 147 D N 1.702 122.225 120.400 0.206 0.000 2.312 147 D HA 0.009 4.648 4.640 -0.002 0.000 0.211 147 D C 1.436 177.802 176.300 0.110 0.000 0.964 147 D CA 0.996 55.080 54.000 0.140 0.000 0.877 147 D CB 0.346 41.224 40.800 0.131 0.000 0.924 147 D HN 0.571 nan 8.370 nan 0.000 0.515 148 V N -2.590 117.402 119.914 0.130 0.000 3.078 148 V HA 0.389 4.508 4.120 -0.002 0.000 0.344 148 V C 0.156 176.327 176.094 0.129 0.000 1.409 148 V CA -0.065 62.299 62.300 0.106 0.000 1.146 148 V CB 0.098 31.971 31.823 0.084 0.000 1.126 148 V HN 0.025 nan 8.190 nan 0.000 0.513 149 T N -3.298 111.337 114.554 0.135 0.000 2.792 149 T HA 0.577 4.925 4.350 -0.002 0.000 0.303 149 T C -2.940 171.800 174.700 0.065 0.000 1.310 149 T CA -0.894 61.282 62.100 0.126 0.000 1.007 149 T CB 1.848 70.824 68.868 0.180 0.000 1.335 149 T HN -0.016 nan 8.240 nan 0.000 0.504 150 P HA 0.298 nan 4.420 nan 0.000 0.255 150 P C -0.362 176.881 177.300 -0.094 0.000 1.427 150 P CA -0.268 62.829 63.100 -0.006 0.000 0.863 150 P CB -0.169 31.543 31.700 0.020 0.000 1.444 151 L N 1.188 122.322 121.223 -0.148 0.000 2.395 151 L HA 0.315 4.653 4.340 -0.002 0.000 0.269 151 L C 0.728 177.324 176.870 -0.455 0.000 1.133 151 L CA 0.442 55.054 54.840 -0.379 0.000 0.812 151 L CB 0.122 41.906 42.059 -0.459 0.000 1.125 151 L HN -0.034 nan 8.230 nan 0.000 0.452 152 N N 1.981 120.263 118.700 -0.697 0.000 2.235 152 N HA 0.532 5.270 4.740 -0.002 0.000 0.293 152 N C -1.457 173.507 175.510 -0.911 0.000 1.083 152 N CA -0.330 52.377 53.050 -0.572 0.000 0.801 152 N CB 2.095 40.399 38.487 -0.305 0.000 1.559 152 N HN 0.177 nan 8.380 nan 0.000 0.472 153 F N 0.098 119.939 119.950 -0.181 0.000 2.540 153 F HA 0.489 5.014 4.527 -0.002 0.000 0.317 153 F C 0.282 175.987 175.800 -0.157 0.000 1.104 153 F CA -0.384 57.449 58.000 -0.278 0.000 0.913 153 F CB 2.238 40.920 39.000 -0.530 0.000 1.170 153 F HN 0.121 nan 8.300 nan 0.000 0.450 154 T N 2.126 116.655 114.554 -0.042 0.000 2.881 154 T HA 0.387 4.735 4.350 -0.002 0.000 0.290 154 T C -0.674 173.762 174.700 -0.441 0.000 1.000 154 T CA -0.798 61.211 62.100 -0.151 0.000 0.978 154 T CB 1.697 70.477 68.868 -0.148 0.000 0.997 154 T HN 0.552 nan 8.240 nan 0.000 0.443 155 R N 3.524 123.682 120.500 -0.570 0.000 2.234 155 R HA 0.475 4.813 4.340 -0.002 0.000 0.324 155 R C -0.710 175.354 176.300 -0.394 0.000 1.054 155 R CA -0.433 55.140 56.100 -0.879 0.000 0.912 155 R CB 0.151 30.065 30.300 -0.644 0.000 1.030 155 R HN 0.563 nan 8.270 nan 0.000 0.455 156 L N 4.149 125.165 121.223 -0.346 0.000 2.307 156 L HA 0.201 4.539 4.340 -0.002 0.000 0.282 156 L C 1.539 178.376 176.870 -0.056 0.000 1.051 156 L CA -0.667 54.086 54.840 -0.145 0.000 0.804 156 L CB 1.554 43.539 42.059 -0.123 0.000 1.197 156 L HN 0.765 nan 8.230 nan 0.000 0.431 157 H N 1.397 120.430 119.070 -0.063 0.000 2.403 157 H HA 0.083 4.638 4.556 -0.002 0.000 0.298 157 H C -0.264 175.065 175.328 0.001 0.000 1.059 157 H CA 0.931 56.971 56.048 -0.013 0.000 1.363 157 H CB 0.844 30.605 29.762 -0.003 0.000 1.410 157 H HN 0.635 nan 8.280 nan 0.000 0.528 158 D N -1.728 118.725 120.400 0.088 0.000 2.636 158 D HA 0.394 5.033 4.640 -0.002 0.000 0.275 158 D C 0.325 176.632 176.300 0.011 0.000 1.130 158 D CA 0.333 54.360 54.000 0.045 0.000 1.031 158 D CB 2.408 43.270 40.800 0.103 0.000 1.451 158 D HN 0.474 nan 8.370 nan 0.000 0.505 159 G N -0.157 108.646 108.800 0.005 0.000 2.741 159 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.222 159 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.222 159 G C -0.698 174.190 174.900 -0.021 0.000 1.364 159 G CA -0.605 44.490 45.100 -0.008 0.000 0.866 159 G HN 0.479 nan 8.290 nan 0.000 0.555 160 I N 1.661 122.216 120.570 -0.025 0.000 2.312 160 I HA 0.570 4.739 4.170 -0.002 0.000 0.290 160 I C 1.003 177.097 176.117 -0.037 0.000 1.008 160 I CA -0.106 61.175 61.300 -0.031 0.000 1.226 160 I CB 1.056 39.038 38.000 -0.030 0.000 1.371 160 I HN 0.937 nan 8.210 nan 0.000 0.468 161 A N 4.867 127.661 122.820 -0.044 0.000 2.242 161 A HA 0.328 4.647 4.320 -0.002 0.000 0.304 161 A C 0.818 178.374 177.584 -0.048 0.000 1.100 161 A CA -0.485 51.514 52.037 -0.063 0.000 0.860 161 A CB 0.494 19.446 19.000 -0.080 0.000 1.168 161 A HN 0.726 nan 8.150 nan 0.000 0.503 162 D N -0.464 119.876 120.400 -0.100 0.000 2.144 162 D HA -0.027 4.612 4.640 -0.002 0.000 0.200 162 D C 0.149 176.444 176.300 -0.008 0.000 0.978 162 D CA 1.653 55.584 54.000 -0.115 0.000 0.833 162 D CB 0.000 40.517 40.800 -0.472 0.000 0.961 162 D HN 0.446 nan 8.370 nan 0.000 0.470 163 I N 1.639 122.188 120.570 -0.036 0.000 2.411 163 I HA 0.138 4.307 4.170 -0.002 0.000 0.284 163 I C -0.332 175.819 176.117 0.057 0.000 1.012 163 I CA -0.458 60.869 61.300 0.045 0.000 1.119 163 I CB 1.612 39.618 38.000 0.010 0.000 1.261 163 I HN -0.310 nan 8.210 nan 0.000 0.448 164 M N 7.074 126.709 119.600 0.058 0.000 2.157 164 M HA 0.509 4.988 4.480 -0.002 0.000 0.354 164 M C -0.404 175.937 176.300 0.068 0.000 1.170 164 M CA -0.285 55.045 55.300 0.049 0.000 1.060 164 M CB 1.309 33.926 32.600 0.028 0.000 1.615 164 M HN 0.401 nan 8.290 nan 0.000 0.460 165 I N 2.663 123.248 120.570 0.025 0.000 2.404 165 I HA 0.514 4.683 4.170 -0.002 0.000 0.293 165 I C 0.115 176.223 176.117 -0.016 0.000 0.992 165 I CA -0.278 60.999 61.300 -0.039 0.000 1.149 165 I CB 1.807 39.615 38.000 -0.320 0.000 1.315 165 I HN 0.786 nan 8.210 nan 0.000 0.446 166 S N 4.452 120.170 115.700 0.030 0.000 2.596 166 S HA 0.690 5.159 4.470 -0.002 0.000 0.270 166 S C -1.147 173.415 174.600 -0.063 0.000 1.155 166 S CA -0.866 57.360 58.200 0.043 0.000 0.827 166 S CB 1.660 64.896 63.200 0.059 0.000 1.130 166 S HN 0.274 nan 8.310 nan 0.000 0.467 167 F N 0.280 120.270 119.950 0.068 0.000 2.480 167 F HA 0.868 5.394 4.527 -0.003 0.000 0.329 167 F C 0.976 176.801 175.800 0.042 0.000 1.091 167 F CA 0.191 58.231 58.000 0.066 0.000 0.972 167 F CB 2.389 41.407 39.000 0.031 0.000 1.150 167 F HN 1.121 nan 8.300 nan 0.000 0.467 168 G N 1.622 110.530 108.800 0.179 0.000 2.684 168 G HA2 0.697 4.656 3.960 -0.002 0.000 0.290 168 G HA3 0.697 4.656 3.960 -0.002 0.000 0.290 168 G C -1.912 173.095 174.900 0.177 0.000 1.425 168 G CA -0.864 44.332 45.100 0.159 0.000 0.822 168 G HN 0.778 nan 8.290 nan 0.000 0.482 169 I N -2.619 118.106 120.570 0.258 0.000 2.582 169 I HA 0.666 4.834 4.170 -0.002 0.000 0.292 169 I C 0.363 176.683 176.117 0.339 0.000 1.066 169 I CA -1.035 60.413 61.300 0.248 0.000 1.053 169 I CB 2.328 40.420 38.000 0.154 0.000 1.241 169 I HN 0.570 nan 8.210 nan 0.000 0.421 170 K N 2.083 122.699 120.400 0.360 0.000 1.824 170 K HA -0.252 4.066 4.320 -0.002 0.000 0.120 170 K C 0.212 176.999 176.600 0.313 0.000 1.268 170 K CA 1.405 57.861 56.287 0.281 0.000 0.420 170 K CB -1.142 31.454 32.500 0.161 0.000 0.586 170 K HN 0.883 nan 8.250 nan 0.000 0.907 171 E N 3.257 123.559 120.200 0.169 0.000 2.324 171 E HA 0.003 4.351 4.350 -0.002 0.000 0.271 171 E C 0.577 177.268 176.600 0.151 0.000 1.028 171 E CA 0.345 56.789 56.400 0.074 0.000 0.890 171 E CB 0.120 29.839 29.700 0.031 0.000 1.004 171 E HN 0.593 nan 8.360 nan 0.000 0.431 172 H N 2.543 121.653 119.070 0.065 0.000 2.865 172 H HA 0.300 4.855 4.556 -0.002 0.000 0.247 172 H C 0.798 176.160 175.328 0.056 0.000 1.181 172 H CA 0.246 56.337 56.048 0.073 0.000 0.975 172 H CB 0.480 30.303 29.762 0.101 0.000 1.899 172 H HN 0.649 nan 8.280 nan 0.000 0.651 173 G N 1.449 110.195 108.800 -0.091 0.000 2.192 173 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.193 173 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.193 173 G C -0.472 174.450 174.900 0.037 0.000 0.999 173 G CA 0.133 45.243 45.100 0.016 0.000 0.659 173 G HN 0.738 nan 8.290 nan 0.000 0.503 174 D N -0.715 119.599 120.400 -0.143 0.000 2.732 174 D HA 0.581 5.220 4.640 -0.002 0.000 0.292 174 D C 0.775 176.967 176.300 -0.180 0.000 1.135 174 D CA -0.886 53.029 54.000 -0.141 0.000 1.071 174 D CB -0.295 40.444 40.800 -0.101 0.000 1.457 174 D HN 0.429 nan 8.370 nan 0.000 0.547 175 F N -1.977 117.939 119.950 -0.056 0.000 2.693 175 F HA 0.385 4.911 4.527 -0.002 0.000 0.303 175 F C -0.288 175.496 175.800 -0.027 0.000 1.143 175 F CA -0.722 57.249 58.000 -0.049 0.000 1.389 175 F CB -0.286 38.695 39.000 -0.031 0.000 1.060 175 F HN 0.173 nan 8.300 nan 0.000 0.535 176 Y N 3.962 123.931 120.300 -0.552 0.000 2.584 176 Y HA 0.434 4.983 4.550 -0.002 0.000 0.358 176 Y C -2.596 172.969 175.900 -0.557 0.000 1.028 176 Y CA -3.550 54.207 58.100 -0.571 0.000 1.148 176 Y CB 0.609 38.501 38.460 -0.947 0.000 1.126 176 Y HN -0.045 nan 8.280 nan 0.000 0.658 177 P HA 0.077 nan 4.420 nan 0.000 0.271 177 P C -0.416 176.749 177.300 -0.226 0.000 1.218 177 P CA 0.206 63.151 63.100 -0.259 0.000 0.780 177 P CB 1.125 32.739 31.700 -0.142 0.000 0.901 178 F N 1.291 121.314 119.950 0.122 0.000 2.378 178 F HA 0.134 4.659 4.527 -0.002 0.000 0.319 178 F C 1.387 177.190 175.800 0.006 0.000 1.155 178 F CA 0.250 58.284 58.000 0.056 0.000 1.157 178 F CB 0.095 39.155 39.000 0.100 0.000 1.252 178 F HN 0.295 nan 8.300 nan 0.000 0.550 179 D N -0.502 120.034 120.400 0.227 0.000 3.035 179 D HA 0.412 5.051 4.640 -0.002 0.000 0.290 179 D C 0.643 176.988 176.300 0.075 0.000 1.360 179 D CA -0.157 53.902 54.000 0.099 0.000 0.862 179 D CB -0.087 40.741 40.800 0.047 0.000 1.078 179 D HN 0.779 nan 8.370 nan 0.000 0.487 180 G N 0.966 109.818 108.800 0.087 0.000 2.682 180 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.256 180 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.256 180 G C -2.330 172.572 174.900 0.003 0.000 1.333 180 G CA -0.857 44.268 45.100 0.041 0.000 0.904 180 G HN 0.369 nan 8.290 nan 0.000 0.569 181 P HA 0.322 nan 4.420 nan 0.000 0.266 181 P C 0.739 178.025 177.300 -0.023 0.000 1.186 181 P CA 1.564 64.645 63.100 -0.031 0.000 0.767 181 P CB 0.815 32.503 31.700 -0.021 0.000 0.820 182 S N 1.576 117.258 115.700 -0.031 0.000 3.513 182 S HA -0.098 4.371 4.470 -0.002 0.000 0.636 182 S C 1.066 175.643 174.600 -0.038 0.000 2.452 182 S CA 1.894 60.088 58.200 -0.010 0.000 2.644 182 S CB -1.643 61.573 63.200 0.027 0.000 0.331 182 S HN 1.195 nan 8.310 nan 0.000 1.787 183 G N 0.466 109.259 108.800 -0.011 0.000 2.565 183 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.295 183 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.295 183 G C -0.228 174.664 174.900 -0.012 0.000 1.165 183 G CA 0.335 45.435 45.100 -0.000 0.000 0.977 183 G HN 1.596 nan 8.290 nan 0.000 0.546 184 L N 1.892 123.140 121.223 0.041 0.000 2.477 184 L HA 0.394 4.733 4.340 -0.002 0.000 0.272 184 L C 1.752 178.651 176.870 0.048 0.000 1.157 184 L CA 0.635 55.542 54.840 0.112 0.000 0.889 184 L CB 1.005 43.216 42.059 0.254 0.000 1.158 184 L HN 0.488 nan 8.230 nan 0.000 0.473 185 L N 3.171 124.393 121.223 -0.003 0.000 2.408 185 L HA 0.460 4.798 4.340 -0.002 0.000 0.215 185 L C 0.731 177.686 176.870 0.142 0.000 1.081 185 L CA 0.411 55.202 54.840 -0.082 0.000 0.840 185 L CB -0.164 41.741 42.059 -0.255 0.000 1.002 185 L HN 0.762 nan 8.230 nan 0.000 0.468 186 A N -0.577 122.374 122.820 0.218 0.000 2.522 186 A HA 0.581 4.900 4.320 -0.002 0.000 0.291 186 A C -1.728 175.998 177.584 0.236 0.000 1.039 186 A CA -0.536 51.612 52.037 0.185 0.000 0.643 186 A CB 0.856 19.668 19.000 -0.314 0.000 1.310 186 A HN 0.423 nan 8.150 nan 0.000 0.436 187 H N -1.516 117.489 119.070 -0.108 0.000 3.079 187 H HA 0.881 5.436 4.556 -0.002 0.000 0.356 187 H C -0.867 174.173 175.328 -0.481 0.000 1.221 187 H CA -0.221 55.657 56.048 -0.284 0.000 1.185 187 H CB 1.400 30.939 29.762 -0.372 0.000 1.882 187 H HN 1.733 nan 8.280 nan 0.000 0.543 188 A N 2.344 124.801 122.820 -0.605 0.000 2.469 188 A HA 0.661 4.979 4.320 -0.002 0.000 0.299 188 A C -1.629 175.580 177.584 -0.626 0.000 1.098 188 A CA -0.846 50.832 52.037 -0.598 0.000 0.737 188 A CB 1.083 19.954 19.000 -0.214 0.000 1.312 188 A HN 0.466 nan 8.150 nan 0.000 0.414 189 F N 1.801 121.569 119.950 -0.302 0.000 2.385 189 F HA 0.493 5.018 4.527 -0.002 0.000 0.336 189 F C -1.583 174.051 175.800 -0.277 0.000 1.100 189 F CA -1.873 55.958 58.000 -0.281 0.000 1.116 189 F CB 1.264 40.151 39.000 -0.188 0.000 1.166 189 F HN 0.350 nan 8.300 nan 0.000 0.511 190 P HA 0.115 nan 4.420 nan 0.000 0.274 190 P C -2.708 174.401 177.300 -0.318 0.000 1.260 190 P CA -1.397 61.407 63.100 -0.494 0.000 0.793 190 P CB -0.163 30.865 31.700 -1.119 0.000 1.048 191 P HA 0.222 nan 4.420 nan 0.000 0.265 191 P C 0.302 177.106 177.300 -0.828 0.000 1.187 191 P CA 1.196 63.692 63.100 -1.006 0.000 0.766 191 P CB -0.163 30.846 31.700 -1.153 0.000 0.820 192 G N 2.291 110.483 108.800 -1.014 0.000 2.356 192 G HA2 0.245 4.204 3.960 -0.002 0.000 0.300 192 G HA3 0.245 4.204 3.960 -0.002 0.000 0.300 192 G C -3.338 171.433 174.900 -0.215 0.000 1.331 192 G CA -0.863 43.957 45.100 -0.466 0.000 0.905 192 G HN 0.365 nan 8.290 nan 0.000 0.587 193 P HA 0.302 nan 4.420 nan 0.000 0.276 193 P C 0.657 177.953 177.300 -0.007 0.000 1.252 193 P CA 0.344 63.447 63.100 0.006 0.000 0.802 193 P CB 1.372 33.070 31.700 -0.003 0.000 1.035 194 N N 0.572 119.271 118.700 -0.002 0.000 1.293 194 N HA -0.335 4.404 4.740 -0.002 0.000 0.140 194 N C 1.048 176.493 175.510 -0.109 0.000 0.753 194 N CA 1.965 54.980 53.050 -0.059 0.000 0.979 194 N CB -2.100 36.371 38.487 -0.026 0.000 1.228 194 N HN 0.461 nan 8.380 nan 0.000 0.509 195 Y N 0.784 120.940 120.300 -0.240 0.000 2.384 195 Y HA 0.053 4.602 4.550 -0.002 0.000 0.289 195 Y C 1.756 177.449 175.900 -0.345 0.000 1.152 195 Y CA 1.250 59.069 58.100 -0.469 0.000 1.258 195 Y CB -0.808 37.019 38.460 -1.054 0.000 0.979 195 Y HN 0.465 nan 8.280 nan 0.000 0.549 196 G N -0.465 108.301 108.800 -0.057 0.000 2.321 196 G HA2 0.278 4.237 3.960 -0.002 0.000 0.237 196 G HA3 0.278 4.237 3.960 -0.002 0.000 0.237 196 G C 1.202 176.219 174.900 0.196 0.000 1.282 196 G CA 0.367 45.462 45.100 -0.007 0.000 0.886 196 G HN 0.682 nan 8.290 nan 0.000 0.528 197 G N 2.225 111.179 108.800 0.256 0.000 2.347 197 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.247 197 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.247 197 G C 0.377 175.432 174.900 0.258 0.000 1.037 197 G CA 0.534 45.896 45.100 0.436 0.000 0.622 197 G HN 0.859 nan 8.290 nan 0.000 0.521 198 D N 1.436 121.967 120.400 0.218 0.000 2.472 198 D HA 0.525 5.164 4.640 -0.002 0.000 0.237 198 D C 0.535 176.818 176.300 -0.028 0.000 1.141 198 D CA 1.315 55.396 54.000 0.134 0.000 0.875 198 D CB 1.116 42.012 40.800 0.160 0.000 1.192 198 D HN 1.001 nan 8.370 nan 0.000 0.450 199 A N 2.676 125.446 122.820 -0.083 0.000 2.343 199 A HA 0.495 4.814 4.320 -0.002 0.000 0.308 199 A C -1.038 176.392 177.584 -0.257 0.000 1.092 199 A CA -0.681 51.183 52.037 -0.289 0.000 0.751 199 A CB 0.818 19.746 19.000 -0.119 0.000 1.203 199 A HN 0.682 nan 8.150 nan 0.000 0.452 200 H N 0.909 119.644 119.070 -0.558 0.000 2.466 200 H HA 0.528 5.083 4.556 -0.002 0.000 0.338 200 H C -1.523 173.524 175.328 -0.469 0.000 1.091 200 H CA -0.437 55.396 56.048 -0.358 0.000 1.207 200 H CB 1.690 31.331 29.762 -0.202 0.000 1.466 200 H HN 0.581 nan 8.280 nan 0.000 0.493 201 F N 1.249 121.080 119.950 -0.200 0.000 2.444 201 F HA 0.085 4.610 4.527 -0.002 0.000 0.342 201 F C 0.448 175.996 175.800 -0.421 0.000 1.121 201 F CA -0.962 56.791 58.000 -0.412 0.000 0.997 201 F CB 1.195 39.522 39.000 -1.121 0.000 1.130 201 F HN 0.522 nan 8.300 nan 0.000 0.454 202 D N 2.535 122.572 120.400 -0.605 0.000 2.363 202 D HA -0.041 4.597 4.640 -0.002 0.000 0.263 202 D C 0.569 176.925 176.300 0.092 0.000 1.258 202 D CA 0.420 53.836 54.000 -0.972 0.000 0.907 202 D CB 0.586 40.750 40.800 -1.061 0.000 1.107 202 D HN 0.474 nan 8.370 nan 0.000 0.495 203 D N 2.257 122.760 120.400 0.171 0.000 2.349 203 D HA -0.064 4.575 4.640 -0.002 0.000 0.224 203 D C 0.502 176.892 176.300 0.151 0.000 1.029 203 D CA 0.149 54.379 54.000 0.382 0.000 0.879 203 D CB 0.272 41.261 40.800 0.314 0.000 0.906 203 D HN 0.356 nan 8.370 nan 0.000 0.528 204 D N 0.252 120.668 120.400 0.026 0.000 2.363 204 D HA -0.018 4.620 4.640 -0.002 0.000 0.226 204 D C 0.236 176.486 176.300 -0.084 0.000 1.020 204 D CA 0.485 54.476 54.000 -0.016 0.000 0.892 204 D CB 0.364 41.155 40.800 -0.016 0.000 0.900 204 D HN 0.280 nan 8.370 nan 0.000 0.531 205 E N -0.336 119.764 120.200 -0.167 0.000 2.232 205 E HA 0.288 4.637 4.350 -0.002 0.000 0.265 205 E C -0.124 176.211 176.600 -0.441 0.000 1.001 205 E CA -0.382 55.793 56.400 -0.374 0.000 0.870 205 E CB 1.049 30.281 29.700 -0.781 0.000 1.175 205 E HN -0.221 nan 8.360 nan 0.000 0.407 206 T N 1.662 115.981 114.554 -0.391 0.000 2.738 206 T HA 0.270 4.619 4.350 -0.002 0.000 0.298 206 T C -0.600 173.874 174.700 -0.377 0.000 0.962 206 T CA -0.442 61.493 62.100 -0.275 0.000 0.972 206 T CB -0.056 68.713 68.868 -0.165 0.000 0.928 206 T HN 0.180 nan 8.240 nan 0.000 0.474 207 W N 2.788 124.106 121.300 0.031 0.000 2.365 207 W HA 0.532 5.191 4.660 -0.002 0.000 0.316 207 W C 0.977 177.490 176.519 -0.010 0.000 1.164 207 W CA -0.555 56.809 57.345 0.032 0.000 1.204 207 W CB 1.065 30.547 29.460 0.036 0.000 1.213 207 W HN 0.666 nan 8.180 nan 0.000 0.539 208 T N -2.047 112.640 114.554 0.222 0.000 2.696 208 T HA 0.475 4.823 4.350 -0.002 0.000 0.291 208 T C 0.201 174.978 174.700 0.127 0.000 1.095 208 T CA -0.560 61.607 62.100 0.111 0.000 1.026 208 T CB 1.278 70.161 68.868 0.025 0.000 1.390 208 T HN 0.319 nan 8.240 nan 0.000 0.513 209 S N -0.416 115.331 115.700 0.078 0.000 2.663 209 S HA 0.498 4.966 4.470 -0.002 0.000 0.243 209 S C 0.609 175.270 174.600 0.101 0.000 1.009 209 S CA 0.044 58.295 58.200 0.086 0.000 0.988 209 S CB -0.694 62.526 63.200 0.034 0.000 0.896 209 S HN 1.198 nan 8.310 nan 0.000 0.502 210 S N 1.084 116.828 115.700 0.073 0.000 2.998 210 S HA 0.546 5.014 4.470 -0.002 0.000 0.323 210 S C 0.912 175.356 174.600 -0.260 0.000 1.141 210 S CA 0.100 58.310 58.200 0.016 0.000 0.873 210 S CB 0.511 63.688 63.200 -0.039 0.000 1.315 210 S HN 0.362 nan 8.310 nan 0.000 0.637 211 S N 0.156 115.490 115.700 -0.610 0.000 2.561 211 S HA 0.139 4.608 4.470 -0.002 0.000 0.225 211 S C 0.443 174.729 174.600 -0.523 0.000 0.977 211 S CA -0.047 57.460 58.200 -1.154 0.000 0.926 211 S CB -0.585 62.102 63.200 -0.854 0.000 0.769 211 S HN 0.536 nan 8.310 nan 0.000 0.533 212 K N 2.200 122.419 120.400 -0.302 0.000 2.295 212 K HA 0.387 4.706 4.320 -0.002 0.000 0.270 212 K C 1.561 178.029 176.600 -0.220 0.000 1.011 212 K CA 0.678 56.838 56.287 -0.211 0.000 0.953 212 K CB -0.190 32.228 32.500 -0.137 0.000 0.956 212 K HN 0.281 nan 8.250 nan 0.000 0.477 213 G N 2.155 110.794 108.800 -0.269 0.000 2.661 213 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.327 213 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.327 213 G C -0.753 173.842 174.900 -0.508 0.000 1.320 213 G CA 0.441 45.307 45.100 -0.390 0.000 0.997 213 G HN 0.548 nan 8.290 nan 0.000 0.543 214 Y N 1.212 121.307 120.300 -0.342 0.000 2.328 214 Y HA 0.440 4.989 4.550 -0.002 0.000 0.337 214 Y C 0.741 176.654 175.900 0.022 0.000 0.966 214 Y CA -0.754 57.112 58.100 -0.389 0.000 1.136 214 Y CB 1.356 39.312 38.460 -0.841 0.000 1.170 214 Y HN 0.533 nan 8.280 nan 0.000 0.470 215 N N 3.941 122.893 118.700 0.419 0.000 2.427 215 N HA -0.060 4.678 4.740 -0.002 0.000 0.269 215 N C 0.896 176.697 175.510 0.487 0.000 1.235 215 N CA 0.080 53.409 53.050 0.464 0.000 0.934 215 N CB 0.779 39.612 38.487 0.577 0.000 1.121 215 N HN 0.814 nan 8.380 nan 0.000 0.480 216 L N 6.677 128.141 121.223 0.402 0.000 2.042 216 L HA -0.115 4.223 4.340 -0.002 0.000 0.210 216 L C 1.848 178.709 176.870 -0.016 0.000 1.076 216 L CA 1.684 56.593 54.840 0.116 0.000 0.749 216 L CB -1.003 40.955 42.059 -0.169 0.000 0.893 216 L HN 0.647 nan 8.230 nan 0.000 0.432 217 F N -0.256 119.648 119.950 -0.077 0.000 2.069 217 F HA -0.244 4.281 4.527 -0.002 0.000 0.298 217 F C 2.051 177.796 175.800 -0.092 0.000 1.113 217 F CA 2.014 59.948 58.000 -0.111 0.000 1.214 217 F CB -0.605 38.345 39.000 -0.083 0.000 0.978 217 F HN 0.065 nan 8.300 nan 0.000 0.474 218 L N -0.388 120.641 121.223 -0.324 0.000 2.017 218 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 218 L C 2.420 179.180 176.870 -0.185 0.000 1.073 218 L CA 1.270 55.822 54.840 -0.481 0.000 0.745 218 L CB -0.954 41.014 42.059 -0.152 0.000 0.894 218 L HN 0.069 nan 8.230 nan 0.000 0.432 219 V N 0.055 120.032 119.914 0.105 0.000 2.343 219 V HA -0.273 3.845 4.120 -0.002 0.000 0.247 219 V C 2.771 178.929 176.094 0.107 0.000 1.051 219 V CA 1.736 64.162 62.300 0.210 0.000 1.036 219 V CB -0.958 31.113 31.823 0.413 0.000 0.654 219 V HN 0.474 nan 8.190 nan 0.000 0.451 220 A N 0.246 123.041 122.820 -0.042 0.000 1.883 220 A HA -0.167 4.151 4.320 -0.002 0.000 0.217 220 A C 2.463 179.636 177.584 -0.685 0.000 1.186 220 A CA 2.257 54.073 52.037 -0.368 0.000 0.624 220 A CB -0.907 17.816 19.000 -0.463 0.000 0.822 220 A HN 0.585 nan 8.150 nan 0.000 0.444 221 A N -0.861 121.694 122.820 -0.441 0.000 1.908 221 A HA -0.234 4.084 4.320 -0.002 0.000 0.218 221 A C 2.023 179.723 177.584 0.193 0.000 1.181 221 A CA 2.301 54.244 52.037 -0.156 0.000 0.627 221 A CB -0.927 17.803 19.000 -0.449 0.000 0.818 221 A HN 0.839 nan 8.150 nan 0.000 0.445 222 H N -0.488 118.570 119.070 -0.020 0.000 2.326 222 H HA -0.087 4.468 4.556 -0.002 0.000 0.301 222 H C 2.024 177.345 175.328 -0.012 0.000 1.081 222 H CA 1.843 57.931 56.048 0.067 0.000 1.334 222 H CB 0.032 29.826 29.762 0.054 0.000 1.385 222 H HN 0.371 nan 8.280 nan 0.000 0.504 223 E N 0.523 120.719 120.200 -0.006 0.000 2.038 223 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 223 E C 2.398 178.976 176.600 -0.036 0.000 1.000 223 E CA 1.279 57.645 56.400 -0.056 0.000 0.803 223 E CB -0.758 28.803 29.700 -0.232 0.000 0.750 223 E HN 0.606 nan 8.360 nan 0.000 0.448 224 F N 0.798 120.664 119.950 -0.139 0.000 2.192 224 F HA -0.177 4.349 4.527 -0.002 0.000 0.301 224 F C 2.439 177.953 175.800 -0.476 0.000 1.079 224 F CA 0.372 58.195 58.000 -0.295 0.000 1.303 224 F CB -0.413 38.313 39.000 -0.457 0.000 1.024 224 F HN 0.161 nan 8.300 nan 0.000 0.494 225 G N -0.269 108.329 108.800 -0.337 0.000 2.440 225 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.218 225 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.218 225 G C 1.307 175.999 174.900 -0.348 0.000 1.154 225 G CA 0.919 45.570 45.100 -0.749 0.000 0.767 225 G HN 0.344 nan 8.290 nan 0.000 0.552 226 H N 0.715 119.728 119.070 -0.096 0.000 2.387 226 H HA 0.008 4.562 4.556 -0.002 0.000 0.299 226 H C 3.010 178.408 175.328 0.117 0.000 1.090 226 H CA 1.336 57.441 56.048 0.095 0.000 1.332 226 H CB -0.422 29.359 29.762 0.030 0.000 1.386 226 H HN 0.286 nan 8.280 nan 0.000 0.516 227 S N 0.537 116.351 115.700 0.190 0.000 2.400 227 S HA -0.089 4.380 4.470 -0.002 0.000 0.232 227 S C 1.994 176.828 174.600 0.390 0.000 1.025 227 S CA 0.646 58.995 58.200 0.248 0.000 0.993 227 S CB -0.031 63.315 63.200 0.244 0.000 0.808 227 S HN 0.124 nan 8.310 nan 0.000 0.478 228 L N -0.020 121.348 121.223 0.242 0.000 2.492 228 L HA 0.266 4.605 4.340 -0.002 0.000 0.223 228 L C 1.808 178.915 176.870 0.395 0.000 1.132 228 L CA 1.151 56.211 54.840 0.366 0.000 0.850 228 L CB -1.089 41.005 42.059 0.059 0.000 0.966 228 L HN 0.482 nan 8.230 nan 0.000 0.454 229 G N -1.192 107.798 108.800 0.317 0.000 2.183 229 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.168 229 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.168 229 G C 0.101 175.188 174.900 0.312 0.000 1.008 229 G CA -0.465 44.868 45.100 0.389 0.000 0.677 229 G HN 0.151 nan 8.290 nan 0.000 0.498 230 L N 1.344 122.658 121.223 0.153 0.000 2.289 230 L HA 0.525 4.863 4.340 -0.002 0.000 0.285 230 L C 0.254 176.903 176.870 -0.369 0.000 1.049 230 L CA -0.831 53.952 54.840 -0.094 0.000 0.804 230 L CB 1.357 43.386 42.059 -0.050 0.000 1.195 230 L HN 0.123 nan 8.230 nan 0.000 0.428 231 D N 0.753 120.739 120.400 -0.691 0.000 2.511 231 D HA 0.179 4.817 4.640 -0.002 0.000 0.276 231 D C -0.223 175.956 176.300 -0.203 0.000 1.220 231 D CA -0.326 53.202 54.000 -0.788 0.000 1.077 231 D CB 0.605 40.894 40.800 -0.852 0.000 1.126 231 D HN 0.377 nan 8.370 nan 0.000 0.583 232 H N -0.661 118.412 119.070 0.005 0.000 2.707 232 H HA 0.251 4.806 4.556 -0.002 0.000 0.359 232 H C 0.046 175.421 175.328 0.078 0.000 1.113 232 H CA -0.147 55.955 56.048 0.089 0.000 1.422 232 H CB 0.894 30.713 29.762 0.095 0.000 1.443 232 H HN 0.012 nan 8.280 nan 0.000 0.591 233 S N 0.960 116.845 115.700 0.309 0.000 2.654 233 S HA 0.101 4.570 4.470 -0.002 0.000 0.283 233 S C 0.840 175.653 174.600 0.355 0.000 1.180 233 S CA -1.052 57.317 58.200 0.282 0.000 1.021 233 S CB 0.646 64.029 63.200 0.306 0.000 1.018 233 S HN 0.754 nan 8.310 nan 0.000 0.532 234 K N 1.698 122.267 120.400 0.281 0.000 2.387 234 K HA 0.169 4.488 4.320 -0.002 0.000 0.198 234 K C -0.425 176.332 176.600 0.263 0.000 1.022 234 K CA -0.161 56.319 56.287 0.321 0.000 1.128 234 K CB -0.313 32.288 32.500 0.169 0.000 0.853 234 K HN 0.443 nan 8.250 nan 0.000 0.523 235 D N 2.705 123.223 120.400 0.196 0.000 2.380 235 D HA 0.201 4.840 4.640 -0.002 0.000 0.230 235 D C -1.960 174.120 176.300 -0.368 0.000 1.154 235 D CA -2.526 51.456 54.000 -0.031 0.000 0.859 235 D CB 1.848 42.669 40.800 0.035 0.000 1.045 235 D HN -0.152 nan 8.370 nan 0.000 0.495 236 P HA 0.037 nan 4.420 nan 0.000 0.229 236 P C 0.945 177.918 177.300 -0.547 0.000 1.150 236 P CA 0.613 62.907 63.100 -1.343 0.000 0.765 236 P CB 0.381 31.564 31.700 -0.861 0.000 0.783 237 G N -1.584 107.050 108.800 -0.276 0.000 3.126 237 G HA2 0.362 4.321 3.960 -0.002 0.000 0.224 237 G HA3 0.362 4.321 3.960 -0.002 0.000 0.224 237 G C 0.391 175.275 174.900 -0.026 0.000 1.142 237 G CA 0.167 45.197 45.100 -0.118 0.000 0.759 237 G HN 0.354 nan 8.290 nan 0.000 0.550 238 A N -0.031 122.803 122.820 0.022 0.000 2.293 238 A HA 0.615 4.933 4.320 -0.002 0.000 0.302 238 A C 1.108 178.816 177.584 0.206 0.000 1.119 238 A CA -0.618 51.492 52.037 0.121 0.000 0.823 238 A CB 1.105 20.207 19.000 0.171 0.000 1.097 238 A HN 0.307 nan 8.150 nan 0.000 0.491 239 L N 1.389 122.737 121.223 0.209 0.000 2.201 239 L HA -0.029 4.310 4.340 -0.002 0.000 0.212 239 L C 1.490 178.598 176.870 0.396 0.000 1.105 239 L CA 1.805 56.806 54.840 0.269 0.000 0.775 239 L CB -0.348 41.843 42.059 0.222 0.000 0.913 239 L HN 0.630 nan 8.230 nan 0.000 0.440 240 M N -0.705 119.110 119.600 0.360 0.000 2.633 240 M HA 0.079 4.557 4.480 -0.002 0.000 0.226 240 M C -0.029 176.551 176.300 0.467 0.000 1.137 240 M CA -0.257 55.264 55.300 0.368 0.000 1.020 240 M CB -1.426 31.308 32.600 0.222 0.000 1.675 240 M HN 0.103 nan 8.290 nan 0.000 0.500 241 F N 4.455 124.548 119.950 0.237 0.000 2.467 241 F HA 0.247 4.772 4.527 -0.002 0.000 0.362 241 F C -1.284 174.529 175.800 0.023 0.000 1.090 241 F CA -2.460 55.609 58.000 0.115 0.000 1.202 241 F CB 0.706 39.746 39.000 0.067 0.000 1.113 241 F HN 0.039 nan 8.300 nan 0.000 0.541 242 P HA -0.020 nan 4.420 nan 0.000 0.299 242 P C -0.736 176.289 177.300 -0.459 0.000 1.515 242 P CA 0.724 63.396 63.100 -0.714 0.000 0.770 242 P CB -0.767 30.408 31.700 -0.875 0.000 1.614 243 I N -4.106 116.300 120.570 -0.273 0.000 2.656 243 I HA 0.487 4.656 4.170 -0.002 0.000 0.292 243 I C -1.123 175.034 176.117 0.067 0.000 1.144 243 I CA -1.865 59.406 61.300 -0.050 0.000 1.038 243 I CB 1.881 39.910 38.000 0.047 0.000 1.244 243 I HN -0.307 nan 8.210 nan 0.000 0.420 244 Y N 5.108 125.415 120.300 0.013 0.000 2.319 244 Y HA 0.720 5.269 4.550 -0.002 0.000 0.328 244 Y C 0.012 175.981 175.900 0.116 0.000 1.133 244 Y CA 0.656 58.799 58.100 0.071 0.000 1.265 244 Y CB 0.992 39.548 38.460 0.160 0.000 1.218 244 Y HN 0.890 nan 8.280 nan 0.000 0.508 245 T N 3.309 117.369 114.554 -0.823 0.000 2.932 245 T HA 0.316 4.665 4.350 -0.002 0.000 0.318 245 T C -1.586 172.690 174.700 -0.706 0.000 1.265 245 T CA -0.845 60.927 62.100 -0.546 0.000 1.036 245 T CB 0.935 69.693 68.868 -0.183 0.000 1.209 245 T HN 0.667 nan 8.240 nan 0.000 0.484 246 Y N 1.256 121.294 120.300 -0.436 0.000 2.488 246 Y HA 0.711 5.259 4.550 -0.002 0.000 0.325 246 Y C -0.589 175.261 175.900 -0.084 0.000 1.204 246 Y CA -0.223 57.746 58.100 -0.219 0.000 1.229 246 Y CB 2.084 40.524 38.460 -0.033 0.000 1.274 246 Y HN 0.977 nan 8.280 nan 0.000 0.493 247 T N 2.565 116.351 114.554 -1.280 0.000 3.105 247 T HA 0.292 4.641 4.350 -0.002 0.000 0.321 247 T C 0.178 174.286 174.700 -0.987 0.000 1.135 247 T CA -0.260 61.369 62.100 -0.785 0.000 1.053 247 T CB 1.377 70.083 68.868 -0.270 0.000 1.133 247 T HN 0.875 nan 8.240 nan 0.000 0.463 248 G N 1.341 109.895 108.800 -0.409 0.000 3.181 248 G HA2 0.038 3.997 3.960 -0.002 0.000 0.219 248 G HA3 0.038 3.997 3.960 -0.002 0.000 0.219 248 G C 0.613 175.495 174.900 -0.029 0.000 1.182 248 G CA -0.219 44.828 45.100 -0.087 0.000 0.791 248 G HN 0.488 nan 8.290 nan 0.000 0.537 249 K N 1.788 122.165 120.400 -0.039 0.000 2.404 249 K HA -0.058 4.260 4.320 -0.002 0.000 0.271 249 K C 0.322 176.978 176.600 0.093 0.000 1.130 249 K CA 0.174 56.496 56.287 0.057 0.000 1.181 249 K CB 0.144 32.730 32.500 0.142 0.000 0.840 249 K HN 0.192 nan 8.250 nan 0.000 0.483 250 S N 4.577 120.324 115.700 0.078 0.000 2.488 250 S HA -0.023 4.446 4.470 -0.002 0.000 0.278 250 S C -0.286 174.418 174.600 0.173 0.000 1.259 250 S CA 0.071 58.325 58.200 0.090 0.000 1.061 250 S CB -0.043 63.199 63.200 0.070 0.000 0.910 250 S HN 0.744 nan 8.310 nan 0.000 0.491 251 H N 2.975 122.067 119.070 0.037 0.000 2.935 251 H HA -0.209 4.346 4.556 -0.002 0.000 0.341 251 H C -0.883 174.500 175.328 0.092 0.000 1.161 251 H CA 0.657 56.734 56.048 0.049 0.000 1.135 251 H CB -1.665 28.107 29.762 0.017 0.000 1.605 251 H HN 0.675 nan 8.280 nan 0.000 0.409 252 F N 4.064 124.105 119.950 0.151 0.000 2.504 252 F HA 0.344 4.870 4.527 -0.003 0.000 0.369 252 F C 0.166 176.065 175.800 0.164 0.000 1.082 252 F CA -0.063 58.030 58.000 0.156 0.000 1.216 252 F CB 0.311 39.450 39.000 0.232 0.000 1.108 252 F HN 0.304 nan 8.300 nan 0.000 0.554 253 M N 6.781 126.024 119.600 -0.596 0.000 2.644 253 M HA 0.334 4.813 4.480 -0.002 0.000 0.316 253 M C -0.795 175.026 176.300 -0.798 0.000 1.200 253 M CA -1.043 53.984 55.300 -0.454 0.000 0.944 253 M CB 1.989 34.442 32.600 -0.245 0.000 1.691 253 M HN 0.485 nan 8.290 nan 0.000 0.471 254 L N 3.083 124.043 121.223 -0.439 0.000 2.410 254 L HA 0.208 4.547 4.340 -0.002 0.000 0.273 254 L C -1.978 174.726 176.870 -0.277 0.000 1.144 254 L CA -1.600 53.013 54.840 -0.378 0.000 0.863 254 L CB 0.412 42.270 42.059 -0.335 0.000 1.140 254 L HN 0.285 nan 8.230 nan 0.000 0.463 255 P HA -0.028 nan 4.420 nan 0.000 0.269 255 P C 0.164 177.419 177.300 -0.074 0.000 1.217 255 P CA -0.294 62.730 63.100 -0.126 0.000 0.783 255 P CB 0.517 32.183 31.700 -0.056 0.000 0.898 256 D N 0.882 121.253 120.400 -0.048 0.000 2.133 256 D HA -0.217 4.422 4.640 -0.002 0.000 0.195 256 D C 1.355 177.663 176.300 0.012 0.000 0.997 256 D CA 1.639 55.627 54.000 -0.020 0.000 0.840 256 D CB -0.501 40.293 40.800 -0.009 0.000 0.947 256 D HN 0.529 nan 8.370 nan 0.000 0.452 257 D N 0.684 121.111 120.400 0.045 0.000 2.123 257 D HA -0.140 4.499 4.640 -0.002 0.000 0.196 257 D C 1.499 177.855 176.300 0.093 0.000 0.992 257 D CA 1.170 55.237 54.000 0.113 0.000 0.833 257 D CB 0.101 40.988 40.800 0.145 0.000 0.954 257 D HN 0.085 nan 8.370 nan 0.000 0.455 258 D N -0.432 120.014 120.400 0.078 0.000 2.183 258 D HA -0.092 4.547 4.640 -0.002 0.000 0.203 258 D C 2.281 178.626 176.300 0.074 0.000 0.969 258 D CA 0.454 54.523 54.000 0.115 0.000 0.842 258 D CB 0.100 40.948 40.800 0.080 0.000 0.957 258 D HN 0.190 nan 8.370 nan 0.000 0.484 259 V N 1.537 121.453 119.914 0.002 0.000 2.261 259 V HA -0.276 3.842 4.120 -0.002 0.000 0.246 259 V C 2.532 178.608 176.094 -0.031 0.000 1.047 259 V CA 1.699 64.002 62.300 0.005 0.000 1.015 259 V CB -0.583 31.228 31.823 -0.020 0.000 0.642 259 V HN 0.147 nan 8.190 nan 0.000 0.446 260 Q N -0.003 119.740 119.800 -0.095 0.000 2.124 260 Q HA -0.135 4.204 4.340 -0.002 0.000 0.202 260 Q C 2.371 178.032 176.000 -0.566 0.000 0.977 260 Q CA 1.669 57.351 55.803 -0.202 0.000 0.850 260 Q CB -0.569 28.109 28.738 -0.099 0.000 0.901 260 Q HN 0.731 nan 8.270 nan 0.000 0.429 261 G N 0.867 109.188 108.800 -0.799 0.000 2.418 261 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.217 261 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.217 261 G C 1.366 176.058 174.900 -0.347 0.000 1.158 261 G CA 0.573 44.979 45.100 -1.157 0.000 0.771 261 G HN 0.273 nan 8.290 nan 0.000 0.545 262 I N 0.378 120.934 120.570 -0.023 0.000 2.439 262 I HA -0.018 4.151 4.170 -0.002 0.000 0.251 262 I C 2.722 178.931 176.117 0.153 0.000 1.139 262 I CA 1.073 62.483 61.300 0.185 0.000 1.438 262 I CB -0.119 38.157 38.000 0.459 0.000 1.085 262 I HN 0.214 nan 8.210 nan 0.000 0.427 263 Q N -0.545 119.292 119.800 0.062 0.000 2.230 263 Q HA -0.106 4.233 4.340 -0.002 0.000 0.202 263 Q C 2.141 178.148 176.000 0.012 0.000 0.963 263 Q CA 1.444 57.286 55.803 0.065 0.000 0.866 263 Q CB -0.214 28.548 28.738 0.040 0.000 0.931 263 Q HN 0.633 nan 8.270 nan 0.000 0.452 264 S N -0.381 115.282 115.700 -0.062 0.000 2.603 264 S HA -0.046 4.422 4.470 -0.002 0.000 0.229 264 S C 1.493 176.064 174.600 -0.049 0.000 0.972 264 S CA 0.441 58.620 58.200 -0.036 0.000 0.935 264 S CB 0.140 63.326 63.200 -0.023 0.000 0.769 264 S HN 0.176 nan 8.310 nan 0.000 0.536 265 L N -0.806 120.357 121.223 -0.099 0.000 2.515 265 L HA 0.483 4.821 4.340 -0.002 0.000 0.202 265 L C 0.647 177.257 176.870 -0.434 0.000 1.056 265 L CA 0.988 55.649 54.840 -0.298 0.000 0.847 265 L CB -0.044 41.779 42.059 -0.394 0.000 1.131 265 L HN 0.314 nan 8.230 nan 0.000 0.484 266 Y N -0.130 120.209 120.300 0.066 0.000 2.660 266 Y HA 0.632 5.181 4.550 -0.002 0.000 0.254 266 Y C 0.913 176.842 175.900 0.049 0.000 1.176 266 Y CA -0.317 57.822 58.100 0.065 0.000 1.195 266 Y CB 0.055 38.563 38.460 0.080 0.000 1.190 266 Y HN 0.102 nan 8.280 nan 0.000 0.535 267 G N 1.787 110.662 108.800 0.125 0.000 2.722 267 G HA2 -0.168 3.790 3.960 -0.002 0.000 0.686 267 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.686 267 G C -2.685 172.274 174.900 0.097 0.000 1.282 267 G CA -1.062 44.093 45.100 0.092 0.000 0.817 267 G HN 0.045 nan 8.290 nan 0.000 0.605 268 P HA 0.509 nan 4.420 nan 0.000 0.288 268 P C 1.129 178.466 177.300 0.061 0.000 1.291 268 P CA 1.373 64.510 63.100 0.061 0.000 0.766 268 P CB 0.102 31.827 31.700 0.042 0.000 1.242 269 G N 0.000 108.831 108.800 0.052 0.000 5.446 269 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 269 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 269 G CA 0.000 45.128 45.100 0.046 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925