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 3i7g_1_A DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTXXXXFM DATA SEQUENCE LPDDDVQGIQ SLYGPGDED 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 0.000 175.863 175.900 -0.062 0.000 1.272 104 Y CA 0.000 58.069 58.100 -0.052 0.000 1.940 104 Y CB 0.000 38.433 38.460 -0.046 0.000 1.050 105 N N 1.432 120.231 118.700 0.164 0.000 2.310 105 N HA 0.656 5.397 4.740 0.002 0.000 0.292 105 N C -1.734 173.796 175.510 0.033 0.000 1.049 105 N CA -0.941 52.146 53.050 0.061 0.000 0.849 105 N CB 2.968 41.416 38.487 -0.063 0.000 1.532 105 N HN 0.520 nan 8.380 nan 0.000 0.479 106 V N 1.942 121.893 119.914 0.062 0.000 2.716 106 V HA 0.375 4.496 4.120 0.002 0.000 0.304 106 V C -0.045 176.024 176.094 -0.043 0.000 1.053 106 V CA -0.584 61.714 62.300 -0.004 0.000 0.984 106 V CB 0.533 32.403 31.823 0.077 0.000 1.021 106 V HN 0.515 nan 8.190 nan 0.000 0.467 107 F N 3.319 123.277 119.950 0.012 0.000 2.608 107 F HA 0.193 4.721 4.527 0.002 0.000 0.380 107 F C -1.340 174.450 175.800 -0.016 0.000 1.083 107 F CA -1.185 56.809 58.000 -0.010 0.000 1.266 107 F CB -0.536 38.450 39.000 -0.023 0.000 1.076 107 F HN 0.341 nan 8.300 nan 0.000 0.574 108 P HA -0.048 nan 4.420 nan 0.000 0.264 108 P C 0.884 178.215 177.300 0.052 0.000 1.179 108 P CA 0.049 63.190 63.100 0.069 0.000 0.763 108 P CB 0.492 32.213 31.700 0.036 0.000 0.806 109 R N 1.073 121.584 120.500 0.019 0.000 2.105 109 R HA -0.076 4.265 4.340 0.002 0.000 0.239 109 R C 0.419 176.705 176.300 -0.024 0.000 1.135 109 R CA 1.576 57.677 56.100 0.002 0.000 0.967 109 R CB -0.149 30.147 30.300 -0.006 0.000 0.861 109 R HN 0.715 nan 8.270 nan 0.000 0.442 110 T N -1.759 112.768 114.554 -0.045 0.000 2.863 110 T HA 0.292 4.643 4.350 0.002 0.000 0.285 110 T C -0.471 174.173 174.700 -0.092 0.000 1.009 110 T CA -0.986 61.070 62.100 -0.073 0.000 0.989 110 T CB 1.790 70.603 68.868 -0.093 0.000 1.004 110 T HN -0.061 nan 8.240 nan 0.000 0.455 111 L N 3.612 124.770 121.223 -0.108 0.000 2.678 111 L HA 0.301 4.642 4.340 0.002 0.000 0.276 111 L C 0.398 177.163 176.870 -0.174 0.000 1.142 111 L CA 0.836 55.590 54.840 -0.144 0.000 0.961 111 L CB -1.415 40.555 42.059 -0.148 0.000 1.291 111 L HN 0.905 nan 8.230 nan 0.000 0.476 112 K N 2.702 122.993 120.400 -0.182 0.000 2.533 112 K HA 0.434 4.755 4.320 0.002 0.000 0.272 112 K C -1.403 175.152 176.600 -0.074 0.000 0.985 112 K CA -1.019 55.186 56.287 -0.137 0.000 0.876 112 K CB 0.666 33.023 32.500 -0.238 0.000 1.452 112 K HN 0.154 nan 8.250 nan 0.000 0.439 113 W N 1.380 122.839 121.300 0.264 0.000 2.218 113 W HA 0.134 4.795 4.660 0.001 0.000 0.326 113 W C 1.172 177.794 176.519 0.172 0.000 1.276 113 W CA -0.125 57.331 57.345 0.186 0.000 1.210 113 W CB 1.367 30.912 29.460 0.141 0.000 1.143 113 W HN 0.812 nan 8.180 nan 0.000 0.563 114 S N 0.800 116.704 115.700 0.340 0.000 2.577 114 S HA 0.129 4.600 4.470 0.002 0.000 0.219 114 S C 0.009 174.706 174.600 0.162 0.000 0.962 114 S CA -0.460 57.857 58.200 0.195 0.000 0.921 114 S CB -0.412 62.860 63.200 0.121 0.000 0.789 114 S HN 0.501 nan 8.310 nan 0.000 0.497 115 K N -0.449 120.062 120.400 0.184 0.000 2.477 115 K HA 0.536 4.857 4.320 0.002 0.000 0.255 115 K C -0.022 176.587 176.600 0.014 0.000 0.952 115 K CA -1.053 55.276 56.287 0.070 0.000 0.826 115 K CB 1.123 33.639 32.500 0.026 0.000 1.331 115 K HN -0.165 nan 8.250 nan 0.000 0.437 116 M N 0.760 120.328 119.600 -0.054 0.000 2.510 116 M HA 0.090 4.571 4.480 0.002 0.000 0.256 116 M C -0.406 175.726 176.300 -0.280 0.000 1.132 116 M CA 0.507 55.724 55.300 -0.138 0.000 1.105 116 M CB -0.783 31.768 32.600 -0.083 0.000 1.375 116 M HN 0.667 nan 8.290 nan 0.000 0.477 117 N N 1.509 120.067 118.700 -0.237 0.000 2.439 117 N HA 0.496 5.237 4.740 0.002 0.000 0.249 117 N C -1.086 174.211 175.510 -0.355 0.000 1.003 117 N CA -0.139 52.741 53.050 -0.284 0.000 0.942 117 N CB 1.221 39.600 38.487 -0.181 0.000 1.115 117 N HN 0.094 nan 8.380 nan 0.000 0.505 118 L N 1.150 122.072 121.223 -0.501 0.000 2.333 118 L HA 0.606 4.948 4.340 0.002 0.000 0.269 118 L C 0.429 177.104 176.870 -0.326 0.000 1.010 118 L CA -0.959 53.580 54.840 -0.501 0.000 0.818 118 L CB 1.935 43.584 42.059 -0.683 0.000 1.306 118 L HN 0.446 nan 8.230 nan 0.000 0.430 119 T N -1.804 112.585 114.554 -0.276 0.000 2.918 119 T HA 0.692 5.043 4.350 0.002 0.000 0.286 119 T C -0.827 173.790 174.700 -0.138 0.000 1.026 119 T CA -0.644 61.336 62.100 -0.199 0.000 1.031 119 T CB 1.622 70.379 68.868 -0.185 0.000 1.046 119 T HN 0.521 nan 8.240 nan 0.000 0.479 120 Y N -0.370 119.758 120.300 -0.285 0.000 2.576 120 Y HA 0.835 5.386 4.550 0.002 0.000 0.346 120 Y C -0.567 175.243 175.900 -0.151 0.000 1.018 120 Y CA -1.586 56.365 58.100 -0.248 0.000 1.050 120 Y CB 1.817 40.048 38.460 -0.381 0.000 1.280 120 Y HN 0.958 nan 8.280 nan 0.000 0.474 121 R N 2.985 123.494 120.500 0.015 0.000 2.538 121 R HA 0.564 4.905 4.340 0.002 0.000 0.292 121 R C -1.985 174.341 176.300 0.043 0.000 1.008 121 R CA -0.721 55.349 56.100 -0.051 0.000 0.896 121 R CB 1.391 31.669 30.300 -0.036 0.000 1.187 121 R HN 0.955 nan 8.270 nan 0.000 0.440 122 I N 5.795 126.380 120.570 0.024 0.000 2.294 122 I HA 0.070 4.241 4.170 0.002 0.000 0.295 122 I C 1.218 177.332 176.117 -0.005 0.000 1.098 122 I CA -0.383 60.904 61.300 -0.021 0.000 1.277 122 I CB 1.449 39.409 38.000 -0.067 0.000 1.434 122 I HN 0.528 nan 8.210 nan 0.000 0.498 123 V N 5.634 125.564 119.914 0.027 0.000 2.379 123 V HA -0.136 3.985 4.120 0.002 0.000 0.245 123 V C 0.634 176.805 176.094 0.129 0.000 1.044 123 V CA 1.512 63.864 62.300 0.085 0.000 1.036 123 V CB -0.913 30.967 31.823 0.095 0.000 0.664 123 V HN 1.009 nan 8.190 nan 0.000 0.453 124 N N -2.285 116.484 118.700 0.115 0.000 3.039 124 N HA 0.353 5.094 4.740 0.002 0.000 0.257 124 N C -1.617 173.978 175.510 0.143 0.000 1.497 124 N CA -0.878 52.303 53.050 0.218 0.000 0.861 124 N CB 1.199 39.815 38.487 0.216 0.000 1.479 124 N HN 0.001 nan 8.380 nan 0.000 0.547 125 Y N -1.214 119.109 120.300 0.037 0.000 2.477 125 Y HA 0.534 5.085 4.550 0.002 0.000 0.347 125 Y C 0.616 176.242 175.900 -0.457 0.000 0.981 125 Y CA -0.817 57.155 58.100 -0.214 0.000 1.033 125 Y CB 2.267 40.540 38.460 -0.312 0.000 1.245 125 Y HN 0.659 nan 8.280 nan 0.000 0.455 126 T N 3.434 117.404 114.554 -0.974 0.000 2.926 126 T HA 0.101 4.452 4.350 0.002 0.000 0.307 126 T C -1.665 172.910 174.700 -0.210 0.000 1.059 126 T CA -1.178 60.503 62.100 -0.698 0.000 1.122 126 T CB 0.595 68.938 68.868 -0.874 0.000 0.972 126 T HN 0.456 nan 8.240 nan 0.000 0.545 127 P HA 0.027 nan 4.420 nan 0.000 0.225 127 P C 0.727 178.021 177.300 -0.011 0.000 1.148 127 P CA 0.613 63.704 63.100 -0.015 0.000 0.779 127 P CB 0.171 31.874 31.700 0.006 0.000 0.780 128 D N -1.415 118.976 120.400 -0.014 0.000 2.277 128 D HA 0.058 4.699 4.640 0.002 0.000 0.208 128 D C 0.925 177.233 176.300 0.012 0.000 0.962 128 D CA 1.039 55.048 54.000 0.015 0.000 0.865 128 D CB 0.062 40.903 40.800 0.068 0.000 0.939 128 D HN 0.251 nan 8.370 nan 0.000 0.510 129 M N -0.769 118.831 119.600 0.001 0.000 2.593 129 M HA 0.198 4.679 4.480 0.002 0.000 0.290 129 M C -0.035 176.289 176.300 0.040 0.000 1.244 129 M CA -0.761 54.546 55.300 0.012 0.000 0.857 129 M CB 2.633 35.232 32.600 -0.001 0.000 1.738 129 M HN -0.257 nan 8.290 nan 0.000 0.461 130 T N -3.232 111.347 114.554 0.042 0.000 2.802 130 T HA 0.177 4.528 4.350 0.002 0.000 0.305 130 T C 0.897 175.696 174.700 0.165 0.000 1.053 130 T CA 0.009 62.146 62.100 0.061 0.000 1.058 130 T CB 0.359 69.236 68.868 0.015 0.000 0.988 130 T HN 0.711 nan 8.240 nan 0.000 0.539 131 H N 0.252 119.281 119.070 -0.068 0.000 2.353 131 H HA -0.120 4.437 4.556 0.002 0.000 0.298 131 H C 2.605 177.991 175.328 0.096 0.000 1.103 131 H CA 1.394 57.389 56.048 -0.089 0.000 1.293 131 H CB -0.072 29.463 29.762 -0.379 0.000 1.372 131 H HN 0.717 nan 8.280 nan 0.000 0.501 132 S N 0.453 116.253 115.700 0.167 0.000 2.368 132 S HA -0.163 4.308 4.470 0.002 0.000 0.224 132 S C 1.946 176.603 174.600 0.095 0.000 1.029 132 S CA 1.250 59.523 58.200 0.122 0.000 0.988 132 S CB -0.052 63.189 63.200 0.069 0.000 0.838 132 S HN 0.431 nan 8.310 nan 0.000 0.462 133 E N 0.031 120.271 120.200 0.066 0.000 2.077 133 E HA -0.104 4.247 4.350 0.002 0.000 0.193 133 E C 2.159 178.743 176.600 -0.027 0.000 0.989 133 E CA 1.511 57.923 56.400 0.020 0.000 0.800 133 E CB -0.210 29.497 29.700 0.012 0.000 0.746 133 E HN 0.407 nan 8.360 nan 0.000 0.452 134 V N 1.325 121.234 119.914 -0.009 0.000 2.307 134 V HA -0.251 3.870 4.120 0.002 0.000 0.245 134 V C 1.989 177.979 176.094 -0.174 0.000 1.045 134 V CA 1.908 64.093 62.300 -0.193 0.000 1.024 134 V CB -0.477 31.326 31.823 -0.034 0.000 0.651 134 V HN 0.225 nan 8.190 nan 0.000 0.449 135 E N 0.047 120.331 120.200 0.140 0.000 2.085 135 E HA -0.255 4.096 4.350 0.002 0.000 0.194 135 E C 2.305 179.013 176.600 0.181 0.000 0.994 135 E CA 1.467 58.015 56.400 0.246 0.000 0.801 135 E CB -0.176 29.694 29.700 0.284 0.000 0.743 135 E HN 0.557 nan 8.360 nan 0.000 0.453 136 K N 0.298 120.754 120.400 0.093 0.000 2.057 136 K HA -0.086 4.235 4.320 0.002 0.000 0.206 136 K C 2.227 178.848 176.600 0.035 0.000 1.050 136 K CA 0.990 57.317 56.287 0.068 0.000 0.935 136 K CB -0.138 32.378 32.500 0.027 0.000 0.715 136 K HN 0.063 nan 8.250 nan 0.000 0.439 137 A N 1.122 123.914 122.820 -0.048 0.000 1.883 137 A HA -0.174 4.147 4.320 0.002 0.000 0.217 137 A C 1.920 179.552 177.584 0.081 0.000 1.186 137 A CA 1.490 53.501 52.037 -0.043 0.000 0.624 137 A CB -0.688 18.187 19.000 -0.208 0.000 0.822 137 A HN 0.168 nan 8.150 nan 0.000 0.444 138 F N 0.023 120.020 119.950 0.078 0.000 2.186 138 F HA -0.037 4.491 4.527 0.002 0.000 0.299 138 F C 2.202 178.079 175.800 0.128 0.000 1.090 138 F CA 1.230 59.272 58.000 0.070 0.000 1.307 138 F CB -0.661 38.399 39.000 0.100 0.000 1.019 138 F HN 0.238 nan 8.300 nan 0.000 0.489 139 K N 0.787 121.416 120.400 0.381 0.000 2.032 139 K HA -0.240 4.081 4.320 0.002 0.000 0.209 139 K C 2.282 179.043 176.600 0.267 0.000 1.048 139 K CA 1.653 58.149 56.287 0.349 0.000 0.927 139 K CB -0.165 32.512 32.500 0.294 0.000 0.712 139 K HN 0.135 nan 8.250 nan 0.000 0.441 140 K N -0.023 120.489 120.400 0.188 0.000 2.057 140 K HA -0.115 4.206 4.320 0.002 0.000 0.207 140 K C 1.954 178.732 176.600 0.296 0.000 1.049 140 K CA 1.168 57.528 56.287 0.120 0.000 0.931 140 K CB -0.153 32.257 32.500 -0.150 0.000 0.714 140 K HN 0.232 nan 8.250 nan 0.000 0.440 141 A N 0.484 123.534 122.820 0.384 0.000 1.933 141 A HA -0.137 4.184 4.320 0.002 0.000 0.218 141 A C 1.848 179.530 177.584 0.164 0.000 1.175 141 A CA 1.269 53.435 52.037 0.215 0.000 0.628 141 A CB -0.709 18.275 19.000 -0.026 0.000 0.814 141 A HN 0.337 nan 8.150 nan 0.000 0.444 142 F N -0.022 120.031 119.950 0.172 0.000 2.234 142 F HA -0.041 4.487 4.527 0.002 0.000 0.299 142 F C 2.197 178.042 175.800 0.076 0.000 1.087 142 F CA 1.583 59.486 58.000 -0.160 0.000 1.340 142 F CB -0.219 38.400 39.000 -0.635 0.000 1.031 142 F HN 0.217 nan 8.300 nan 0.000 0.500 143 K N 0.358 120.942 120.400 0.306 0.000 2.148 143 K HA -0.103 4.218 4.320 0.002 0.000 0.204 143 K C 2.015 178.731 176.600 0.193 0.000 1.050 143 K CA 0.860 57.302 56.287 0.259 0.000 0.942 143 K CB -0.165 32.451 32.500 0.194 0.000 0.724 143 K HN 0.072 nan 8.250 nan 0.000 0.446 144 V N 0.367 120.346 119.914 0.110 0.000 2.317 144 V HA -0.279 3.842 4.120 0.002 0.000 0.251 144 V C 1.636 177.639 176.094 -0.150 0.000 1.065 144 V CA 2.206 64.455 62.300 -0.085 0.000 1.049 144 V CB -0.496 31.112 31.823 -0.357 0.000 0.651 144 V HN 0.490 nan 8.190 nan 0.000 0.450 145 W N -0.170 121.270 121.300 0.232 0.000 2.539 145 W HA -0.018 4.643 4.660 0.001 0.000 0.281 145 W C 2.840 179.528 176.519 0.283 0.000 1.220 145 W CA 0.818 58.313 57.345 0.251 0.000 1.332 145 W CB -0.618 29.004 29.460 0.270 0.000 1.095 145 W HN 0.263 nan 8.180 nan 0.000 0.571 146 S N -0.188 115.852 115.700 0.566 0.000 2.419 146 S HA -0.196 4.275 4.470 0.002 0.000 0.233 146 S C 1.294 176.037 174.600 0.238 0.000 1.016 146 S CA 1.573 60.009 58.200 0.393 0.000 0.974 146 S CB -0.557 62.889 63.200 0.411 0.000 0.786 146 S HN 0.098 nan 8.310 nan 0.000 0.492 147 D N 1.415 121.941 120.400 0.211 0.000 2.310 147 D HA -0.014 4.627 4.640 0.002 0.000 0.212 147 D C 1.603 177.982 176.300 0.132 0.000 0.965 147 D CA 1.248 55.333 54.000 0.142 0.000 0.879 147 D CB 0.121 40.987 40.800 0.110 0.000 0.921 147 D HN 0.606 nan 8.370 nan 0.000 0.510 148 V N -2.774 117.244 119.914 0.172 0.000 3.253 148 V HA 0.356 4.477 4.120 0.002 0.000 0.320 148 V C 0.399 176.607 176.094 0.191 0.000 1.442 148 V CA 0.144 62.541 62.300 0.162 0.000 1.097 148 V CB 0.103 32.022 31.823 0.160 0.000 1.008 148 V HN 0.045 nan 8.190 nan 0.000 0.463 149 T N -3.374 111.293 114.554 0.190 0.000 2.681 149 T HA 0.640 4.991 4.350 0.002 0.000 0.296 149 T C -2.942 171.824 174.700 0.111 0.000 1.157 149 T CA -0.990 61.216 62.100 0.177 0.000 1.025 149 T CB 1.576 70.567 68.868 0.205 0.000 1.441 149 T HN -0.001 nan 8.240 nan 0.000 0.504 150 P HA 0.385 nan 4.420 nan 0.000 0.266 150 P C -0.063 177.205 177.300 -0.053 0.000 1.381 150 P CA -0.356 62.761 63.100 0.028 0.000 0.940 150 P CB -0.161 31.565 31.700 0.042 0.000 1.435 151 L N 0.711 121.869 121.223 -0.108 0.000 2.456 151 L HA 0.154 4.495 4.340 0.002 0.000 0.272 151 L C 0.602 177.246 176.870 -0.378 0.000 1.189 151 L CA 0.304 54.941 54.840 -0.338 0.000 0.846 151 L CB 0.038 41.819 42.059 -0.462 0.000 1.111 151 L HN -0.009 nan 8.230 nan 0.000 0.475 152 N N 2.738 121.108 118.700 -0.550 0.000 2.269 152 N HA 0.534 5.275 4.740 0.002 0.000 0.304 152 N C -1.244 173.834 175.510 -0.720 0.000 1.072 152 N CA -0.405 52.389 53.050 -0.425 0.000 0.802 152 N CB 2.129 40.478 38.487 -0.230 0.000 1.348 152 N HN 0.222 nan 8.380 nan 0.000 0.484 153 F N 0.224 120.088 119.950 -0.142 0.000 2.493 153 F HA 0.393 4.921 4.527 0.002 0.000 0.329 153 F C 0.355 176.082 175.800 -0.122 0.000 1.126 153 F CA -0.449 57.405 58.000 -0.243 0.000 0.937 153 F CB 1.963 40.674 39.000 -0.482 0.000 1.146 153 F HN 0.102 nan 8.300 nan 0.000 0.442 154 T N 3.041 117.576 114.554 -0.032 0.000 2.824 154 T HA 0.405 4.756 4.350 0.002 0.000 0.282 154 T C -0.433 174.050 174.700 -0.362 0.000 0.993 154 T CA -0.806 61.224 62.100 -0.116 0.000 0.967 154 T CB 1.644 70.440 68.868 -0.121 0.000 0.960 154 T HN 0.530 nan 8.240 nan 0.000 0.441 155 R N 3.174 123.367 120.500 -0.511 0.000 2.357 155 R HA 0.541 4.882 4.340 0.002 0.000 0.296 155 R C -0.941 175.069 176.300 -0.483 0.000 1.052 155 R CA -0.479 55.062 56.100 -0.933 0.000 0.988 155 R CB 0.356 30.157 30.300 -0.831 0.000 1.025 155 R HN 0.571 nan 8.270 nan 0.000 0.469 156 L N 3.569 124.522 121.223 -0.450 0.000 2.331 156 L HA 0.318 4.659 4.340 0.002 0.000 0.275 156 L C 0.470 177.199 176.870 -0.234 0.000 1.022 156 L CA -0.746 53.967 54.840 -0.212 0.000 0.812 156 L CB 1.817 43.794 42.059 -0.137 0.000 1.257 156 L HN 0.817 nan 8.230 nan 0.000 0.435 157 H N -0.530 118.508 119.070 -0.054 0.000 2.525 157 H HA 0.051 4.608 4.556 0.002 0.000 0.275 157 H C -0.694 174.646 175.328 0.021 0.000 0.984 157 H CA 0.542 56.591 56.048 0.001 0.000 1.264 157 H CB 0.284 30.056 29.762 0.017 0.000 1.432 157 H HN 0.730 nan 8.280 nan 0.000 0.549 158 D N -2.908 117.550 120.400 0.096 0.000 2.838 158 D HA 0.476 5.117 4.640 0.002 0.000 0.334 158 D C 0.473 176.792 176.300 0.033 0.000 1.315 158 D CA -0.464 53.575 54.000 0.065 0.000 0.917 158 D CB 0.589 41.434 40.800 0.076 0.000 1.435 158 D HN 0.198 nan 8.370 nan 0.000 0.517 159 G N -0.833 107.987 108.800 0.033 0.000 2.642 159 G HA2 -0.109 3.852 3.960 0.002 0.000 0.231 159 G HA3 -0.109 3.852 3.960 0.002 0.000 0.231 159 G C -0.748 174.162 174.900 0.017 0.000 1.338 159 G CA -0.261 44.851 45.100 0.021 0.000 0.883 159 G HN 0.803 nan 8.290 nan 0.000 0.570 160 I N 1.699 122.274 120.570 0.009 0.000 2.304 160 I HA 0.591 4.762 4.170 0.002 0.000 0.291 160 I C 0.878 176.989 176.117 -0.009 0.000 1.018 160 I CA -0.065 61.241 61.300 0.011 0.000 1.260 160 I CB 1.103 39.113 38.000 0.017 0.000 1.390 160 I HN 0.927 nan 8.210 nan 0.000 0.475 161 A N 4.731 127.545 122.820 -0.010 0.000 2.299 161 A HA 0.408 4.729 4.320 0.002 0.000 0.332 161 A C 0.637 178.201 177.584 -0.033 0.000 1.131 161 A CA -0.596 51.414 52.037 -0.044 0.000 0.844 161 A CB 0.779 19.744 19.000 -0.058 0.000 1.251 161 A HN 0.720 nan 8.150 nan 0.000 0.486 162 D N -0.023 120.309 120.400 -0.113 0.000 2.117 162 D HA -0.050 4.591 4.640 0.002 0.000 0.197 162 D C 0.196 176.477 176.300 -0.033 0.000 0.987 162 D CA 1.732 55.630 54.000 -0.170 0.000 0.829 162 D CB 0.023 40.474 40.800 -0.580 0.000 0.961 162 D HN 0.481 nan 8.370 nan 0.000 0.460 163 I N 1.960 122.510 120.570 -0.034 0.000 2.405 163 I HA 0.115 4.286 4.170 0.002 0.000 0.280 163 I C -0.198 175.981 176.117 0.102 0.000 1.027 163 I CA -0.386 60.958 61.300 0.075 0.000 1.161 163 I CB 1.190 39.203 38.000 0.021 0.000 1.300 163 I HN -0.295 nan 8.210 nan 0.000 0.463 164 M N 7.099 126.780 119.600 0.136 0.000 2.146 164 M HA 0.462 4.943 4.480 0.002 0.000 0.357 164 M C -0.361 176.036 176.300 0.162 0.000 1.261 164 M CA -0.150 55.232 55.300 0.136 0.000 1.106 164 M CB 1.055 33.746 32.600 0.151 0.000 1.612 164 M HN 0.388 nan 8.290 nan 0.000 0.470 165 I N 2.930 123.560 120.570 0.099 0.000 2.377 165 I HA 0.444 4.615 4.170 0.002 0.000 0.293 165 I C 0.067 176.204 176.117 0.032 0.000 0.987 165 I CA -0.285 61.041 61.300 0.042 0.000 1.185 165 I CB 1.723 39.600 38.000 -0.206 0.000 1.341 165 I HN 0.754 nan 8.210 nan 0.000 0.455 166 S N 4.686 120.427 115.700 0.068 0.000 2.556 166 S HA 0.679 5.150 4.470 0.002 0.000 0.271 166 S C -1.060 173.493 174.600 -0.079 0.000 1.135 166 S CA -0.855 57.372 58.200 0.046 0.000 0.858 166 S CB 1.524 64.785 63.200 0.102 0.000 1.114 166 S HN 0.273 nan 8.310 nan 0.000 0.468 167 F N 0.765 120.763 119.950 0.080 0.000 2.420 167 F HA 0.830 5.358 4.527 0.002 0.000 0.342 167 F C 1.064 176.901 175.800 0.062 0.000 1.113 167 F CA 0.218 58.258 58.000 0.067 0.000 1.059 167 F CB 2.113 41.122 39.000 0.016 0.000 1.128 167 F HN 1.112 nan 8.300 nan 0.000 0.475 168 G N 2.218 111.138 108.800 0.201 0.000 2.645 168 G HA2 0.710 4.671 3.960 0.002 0.000 0.292 168 G HA3 0.710 4.671 3.960 0.002 0.000 0.292 168 G C -1.779 173.243 174.900 0.203 0.000 1.415 168 G CA -0.867 44.331 45.100 0.164 0.000 0.785 168 G HN 0.758 nan 8.290 nan 0.000 0.483 169 I N -3.390 117.326 120.570 0.243 0.000 2.934 169 I HA 0.724 4.895 4.170 0.002 0.000 0.306 169 I C 0.373 176.695 176.117 0.342 0.000 1.110 169 I CA -1.102 60.366 61.300 0.281 0.000 1.019 169 I CB 2.354 40.463 38.000 0.183 0.000 1.227 169 I HN 0.576 nan 8.210 nan 0.000 0.434 170 K N 1.426 122.042 120.400 0.360 0.000 1.824 170 K HA -0.216 4.105 4.320 0.002 0.000 0.120 170 K C -0.172 176.616 176.600 0.313 0.000 1.268 170 K CA 1.475 57.936 56.287 0.290 0.000 0.420 170 K CB -1.333 31.276 32.500 0.181 0.000 0.586 170 K HN 0.839 nan 8.250 nan 0.000 0.907 171 E N 3.085 123.388 120.200 0.173 0.000 2.265 171 E HA 0.012 4.363 4.350 0.002 0.000 0.272 171 E C 0.904 177.562 176.600 0.096 0.000 1.067 171 E CA 0.327 56.767 56.400 0.066 0.000 0.900 171 E CB -0.047 29.657 29.700 0.006 0.000 1.017 171 E HN 0.608 nan 8.360 nan 0.000 0.431 172 H N 1.366 120.426 119.070 -0.016 0.000 2.885 172 H HA 0.313 4.870 4.556 0.002 0.000 0.254 172 H C 0.658 175.938 175.328 -0.080 0.000 1.185 172 H CA 0.010 56.041 56.048 -0.028 0.000 1.029 172 H CB 0.586 30.344 29.762 -0.006 0.000 1.743 172 H HN 0.625 nan 8.280 nan 0.000 0.632 173 G N 1.476 110.082 108.800 -0.323 0.000 2.186 173 G HA2 -0.148 3.813 3.960 0.002 0.000 0.130 173 G HA3 -0.148 3.813 3.960 0.002 0.000 0.130 173 G C -0.879 173.822 174.900 -0.331 0.000 1.031 173 G CA -0.025 44.923 45.100 -0.252 0.000 0.697 173 G HN 0.788 nan 8.290 nan 0.000 0.494 174 D N -2.178 117.958 120.400 -0.441 0.000 2.851 174 D HA 0.527 5.168 4.640 0.002 0.000 0.339 174 D C 0.037 176.041 176.300 -0.493 0.000 1.347 174 D CA -1.061 52.674 54.000 -0.441 0.000 0.888 174 D CB -0.182 40.564 40.800 -0.089 0.000 1.431 174 D HN -0.102 nan 8.370 nan 0.000 0.509 175 F N -0.930 118.798 119.950 -0.369 0.000 2.731 175 F HA 0.287 4.815 4.527 0.002 0.000 0.304 175 F C -0.092 175.179 175.800 -0.881 0.000 1.133 175 F CA -0.076 57.551 58.000 -0.622 0.000 1.380 175 F CB -0.253 38.312 39.000 -0.726 0.000 1.079 175 F HN 0.207 nan 8.300 nan 0.000 0.550 176 Y N 0.827 121.040 120.300 -0.146 0.000 2.495 176 Y HA 0.306 4.857 4.550 0.002 0.000 0.362 176 Y C -2.298 173.494 175.900 -0.179 0.000 0.956 176 Y CA -3.108 54.843 58.100 -0.248 0.000 1.127 176 Y CB -0.227 37.839 38.460 -0.657 0.000 1.173 176 Y HN -0.131 nan 8.280 nan 0.000 0.639 177 P HA -0.030 nan 4.420 nan 0.000 0.268 177 P C -0.204 177.187 177.300 0.152 0.000 1.205 177 P CA 0.288 63.412 63.100 0.040 0.000 0.771 177 P CB 1.010 32.733 31.700 0.038 0.000 0.858 178 F N 1.640 121.807 119.950 0.362 0.000 2.352 178 F HA 0.170 4.698 4.527 0.002 0.000 0.304 178 F C 1.584 177.471 175.800 0.146 0.000 1.215 178 F CA 0.293 58.428 58.000 0.224 0.000 1.121 178 F CB 0.069 39.152 39.000 0.138 0.000 1.329 178 F HN 0.324 nan 8.300 nan 0.000 0.528 179 D N -1.282 119.321 120.400 0.338 0.000 2.760 179 D HA 0.357 4.998 4.640 0.002 0.000 0.314 179 D C 0.508 176.882 176.300 0.123 0.000 1.464 179 D CA 0.203 54.316 54.000 0.188 0.000 0.797 179 D CB -0.044 40.848 40.800 0.153 0.000 1.149 179 D HN 0.785 nan 8.370 nan 0.000 0.455 180 G N 1.209 110.081 108.800 0.119 0.000 2.750 180 G HA2 -0.201 3.760 3.960 0.002 0.000 0.228 180 G HA3 -0.201 3.760 3.960 0.002 0.000 0.228 180 G C -2.647 172.266 174.900 0.022 0.000 1.367 180 G CA -0.770 44.369 45.100 0.065 0.000 0.871 180 G HN 0.271 nan 8.290 nan 0.000 0.560 181 P HA 0.400 nan 4.420 nan 0.000 0.267 181 P C 0.539 177.826 177.300 -0.021 0.000 1.200 181 P CA 1.343 64.425 63.100 -0.029 0.000 0.772 181 P CB 0.710 32.396 31.700 -0.024 0.000 0.855 182 S N 0.229 115.906 115.700 -0.038 0.000 3.976 182 S HA 0.128 4.599 4.470 0.002 0.000 0.652 182 S C 0.758 175.339 174.600 -0.033 0.000 1.522 182 S CA 0.820 59.011 58.200 -0.015 0.000 1.667 182 S CB -1.651 61.554 63.200 0.009 0.000 0.332 182 S HN 1.186 nan 8.310 nan 0.000 1.594 183 G N 0.458 109.248 108.800 -0.017 0.000 2.561 183 G HA2 -0.269 3.692 3.960 0.002 0.000 0.289 183 G HA3 -0.269 3.692 3.960 0.002 0.000 0.289 183 G C -0.174 174.710 174.900 -0.027 0.000 1.169 183 G CA 0.132 45.231 45.100 -0.002 0.000 0.980 183 G HN 1.477 nan 8.290 nan 0.000 0.550 184 L N 1.592 122.841 121.223 0.044 0.000 2.499 184 L HA 0.294 4.635 4.340 0.002 0.000 0.273 184 L C 1.738 178.585 176.870 -0.037 0.000 1.195 184 L CA -0.150 54.745 54.840 0.091 0.000 0.882 184 L CB 0.396 42.637 42.059 0.302 0.000 1.133 184 L HN 0.496 nan 8.230 nan 0.000 0.483 185 L N 3.042 124.190 121.223 -0.125 0.000 2.467 185 L HA 0.480 4.821 4.340 0.002 0.000 0.213 185 L C 0.681 177.442 176.870 -0.182 0.000 1.053 185 L CA 0.260 54.937 54.840 -0.271 0.000 0.847 185 L CB 0.122 41.926 42.059 -0.424 0.000 1.075 185 L HN 0.799 nan 8.230 nan 0.000 0.479 186 A N -0.644 122.127 122.820 -0.082 0.000 2.567 186 A HA 0.599 4.920 4.320 0.002 0.000 0.291 186 A C -1.525 176.016 177.584 -0.072 0.000 1.048 186 A CA -0.615 51.296 52.037 -0.210 0.000 0.661 186 A CB 0.924 19.643 19.000 -0.469 0.000 1.288 186 A HN 0.313 nan 8.150 nan 0.000 0.424 187 H N -1.030 117.998 119.070 -0.070 0.000 2.990 187 H HA 0.889 5.446 4.556 0.002 0.000 0.336 187 H C -0.746 174.365 175.328 -0.362 0.000 1.306 187 H CA -0.646 55.266 56.048 -0.227 0.000 1.118 187 H CB 1.509 31.064 29.762 -0.345 0.000 1.856 187 H HN 1.888 nan 8.280 nan 0.000 0.538 188 A N 1.169 123.848 122.820 -0.234 0.000 2.574 188 A HA 0.562 4.883 4.320 0.002 0.000 0.297 188 A C -1.959 175.433 177.584 -0.320 0.000 1.062 188 A CA -0.735 51.188 52.037 -0.190 0.000 0.686 188 A CB 1.480 20.489 19.000 0.015 0.000 1.285 188 A HN 0.400 nan 8.150 nan 0.000 0.403 189 F N 1.528 121.448 119.950 -0.049 0.000 2.379 189 F HA 0.547 5.075 4.527 0.002 0.000 0.332 189 F C -1.896 173.894 175.800 -0.017 0.000 1.096 189 F CA -1.868 56.116 58.000 -0.027 0.000 1.105 189 F CB 1.231 40.316 39.000 0.140 0.000 1.189 189 F HN 0.287 nan 8.300 nan 0.000 0.515 190 P HA 0.097 nan 4.420 nan 0.000 0.271 190 P C -2.605 174.621 177.300 -0.123 0.000 1.233 190 P CA -1.088 61.996 63.100 -0.027 0.000 0.789 190 P CB -0.165 31.488 31.700 -0.078 0.000 0.951 191 P HA 0.237 nan 4.420 nan 0.000 0.264 191 P C 0.187 177.068 177.300 -0.698 0.000 1.183 191 P CA 1.074 63.579 63.100 -0.992 0.000 0.763 191 P CB 0.051 31.002 31.700 -1.249 0.000 0.807 192 G N 2.792 111.154 108.800 -0.731 0.000 2.313 192 G HA2 0.360 4.321 3.960 0.002 0.000 0.296 192 G HA3 0.360 4.321 3.960 0.002 0.000 0.296 192 G C -3.326 171.428 174.900 -0.244 0.000 1.356 192 G CA -0.827 44.043 45.100 -0.384 0.000 0.833 192 G HN 0.310 nan 8.290 nan 0.000 0.552 193 P HA 0.224 nan 4.420 nan 0.000 0.274 193 P C 0.636 177.810 177.300 -0.209 0.000 1.246 193 P CA 0.052 63.082 63.100 -0.117 0.000 0.795 193 P CB 0.729 32.370 31.700 -0.098 0.000 1.006 194 N N 0.063 118.701 118.700 -0.104 0.000 1.347 194 N HA -0.315 4.426 4.740 0.002 0.000 0.141 194 N C 1.370 176.824 175.510 -0.093 0.000 0.677 194 N CA 2.546 55.536 53.050 -0.099 0.000 1.016 194 N CB -1.849 36.564 38.487 -0.124 0.000 1.268 194 N HN 0.735 nan 8.380 nan 0.000 0.487 195 Y N 0.624 120.850 120.300 -0.124 0.000 2.616 195 Y HA 0.374 4.925 4.550 0.002 0.000 0.296 195 Y C 1.492 177.279 175.900 -0.189 0.000 1.154 195 Y CA 0.367 58.328 58.100 -0.231 0.000 1.325 195 Y CB -0.801 37.333 38.460 -0.545 0.000 1.007 195 Y HN 0.376 nan 8.280 nan 0.000 0.542 196 G N 0.544 109.164 108.800 -0.300 0.000 2.353 196 G HA2 0.332 4.293 3.960 0.002 0.000 0.239 196 G HA3 0.332 4.293 3.960 0.002 0.000 0.239 196 G C 1.079 176.114 174.900 0.225 0.000 1.295 196 G CA 0.277 45.338 45.100 -0.065 0.000 0.884 196 G HN 1.133 nan 8.290 nan 0.000 0.537 197 G N 2.010 111.010 108.800 0.333 0.000 2.284 197 G HA2 -0.271 3.690 3.960 0.002 0.000 0.247 197 G HA3 -0.271 3.690 3.960 0.002 0.000 0.247 197 G C 0.313 175.433 174.900 0.367 0.000 1.012 197 G CA 0.440 45.850 45.100 0.517 0.000 0.618 197 G HN 0.819 nan 8.290 nan 0.000 0.521 198 D N 1.248 121.848 120.400 0.333 0.000 2.382 198 D HA 0.584 5.225 4.640 0.002 0.000 0.240 198 D C 0.524 176.934 176.300 0.183 0.000 1.146 198 D CA 1.192 55.348 54.000 0.260 0.000 0.897 198 D CB 1.290 42.237 40.800 0.244 0.000 1.197 198 D HN 0.972 nan 8.370 nan 0.000 0.432 199 A N 2.128 125.017 122.820 0.116 0.000 2.359 199 A HA 0.521 4.842 4.320 0.002 0.000 0.303 199 A C -1.126 176.452 177.584 -0.010 0.000 1.066 199 A CA -0.650 51.370 52.037 -0.028 0.000 0.730 199 A CB 0.780 19.852 19.000 0.120 0.000 1.211 199 A HN 0.680 nan 8.150 nan 0.000 0.439 200 H N 0.662 119.574 119.070 -0.263 0.000 2.495 200 H HA 0.579 5.136 4.556 0.002 0.000 0.348 200 H C -1.562 173.450 175.328 -0.527 0.000 1.113 200 H CA -0.497 55.423 56.048 -0.213 0.000 1.195 200 H CB 1.940 31.663 29.762 -0.066 0.000 1.521 200 H HN 0.586 nan 8.280 nan 0.000 0.509 201 F N 1.032 120.819 119.950 -0.271 0.000 2.482 201 F HA 0.100 4.628 4.527 0.002 0.000 0.331 201 F C 0.245 175.778 175.800 -0.444 0.000 1.115 201 F CA -1.006 56.703 58.000 -0.486 0.000 0.955 201 F CB 1.402 39.780 39.000 -1.038 0.000 1.136 201 F HN 0.514 nan 8.300 nan 0.000 0.452 202 D N 2.440 122.425 120.400 -0.690 0.000 2.346 202 D HA -0.027 4.614 4.640 0.002 0.000 0.260 202 D C 0.358 176.732 176.300 0.123 0.000 1.252 202 D CA 0.392 53.871 54.000 -0.868 0.000 0.895 202 D CB 0.649 40.726 40.800 -1.204 0.000 1.097 202 D HN 0.455 nan 8.370 nan 0.000 0.489 203 D N 2.405 122.923 120.400 0.198 0.000 2.319 203 D HA -0.024 4.618 4.640 0.002 0.000 0.230 203 D C 0.307 176.709 176.300 0.170 0.000 1.094 203 D CA 0.032 54.247 54.000 0.359 0.000 0.856 203 D CB 0.307 41.293 40.800 0.311 0.000 0.915 203 D HN 0.368 nan 8.370 nan 0.000 0.517 204 D N 0.038 120.480 120.400 0.069 0.000 2.340 204 D HA -0.010 4.631 4.640 0.002 0.000 0.220 204 D C 0.463 176.724 176.300 -0.065 0.000 1.039 204 D CA 0.368 54.376 54.000 0.014 0.000 0.866 204 D CB 0.515 41.327 40.800 0.020 0.000 0.913 204 D HN 0.238 nan 8.370 nan 0.000 0.523 205 E N 0.102 120.215 120.200 -0.145 0.000 2.280 205 E HA 0.240 4.591 4.350 0.002 0.000 0.261 205 E C -0.042 176.285 176.600 -0.455 0.000 1.088 205 E CA -0.117 56.056 56.400 -0.379 0.000 0.915 205 E CB 0.820 30.050 29.700 -0.783 0.000 1.141 205 E HN -0.201 nan 8.360 nan 0.000 0.433 206 T N 1.626 115.912 114.554 -0.447 0.000 2.738 206 T HA 0.258 4.609 4.350 0.002 0.000 0.298 206 T C -0.580 173.852 174.700 -0.446 0.000 0.962 206 T CA -0.398 61.497 62.100 -0.341 0.000 0.972 206 T CB -0.080 68.661 68.868 -0.211 0.000 0.928 206 T HN 0.183 nan 8.240 nan 0.000 0.474 207 W N 3.018 124.326 121.300 0.013 0.000 2.351 207 W HA 0.495 5.156 4.660 0.002 0.000 0.311 207 W C 0.919 177.425 176.519 -0.023 0.000 1.168 207 W CA -0.674 56.682 57.345 0.019 0.000 1.200 207 W CB 1.014 30.484 29.460 0.017 0.000 1.221 207 W HN 0.604 nan 8.180 nan 0.000 0.519 208 T N -1.694 112.992 114.554 0.220 0.000 2.865 208 T HA 0.412 4.763 4.350 0.002 0.000 0.294 208 T C 0.339 175.110 174.700 0.119 0.000 1.119 208 T CA -0.761 61.402 62.100 0.105 0.000 1.007 208 T CB 1.477 70.354 68.868 0.016 0.000 1.225 208 T HN 0.324 nan 8.240 nan 0.000 0.515 209 S N -0.231 115.512 115.700 0.072 0.000 2.573 209 S HA 0.448 4.919 4.470 0.002 0.000 0.244 209 S C 0.668 175.319 174.600 0.085 0.000 0.984 209 S CA -0.016 58.232 58.200 0.081 0.000 1.001 209 S CB -0.975 62.249 63.200 0.040 0.000 0.788 209 S HN 1.123 nan 8.310 nan 0.000 0.456 210 S N 0.981 116.714 115.700 0.056 0.000 3.081 210 S HA 0.559 5.030 4.470 0.002 0.000 0.316 210 S C 0.906 175.402 174.600 -0.173 0.000 1.089 210 S CA 0.123 58.323 58.200 0.000 0.000 0.897 210 S CB 0.553 63.721 63.200 -0.053 0.000 1.358 210 S HN 0.458 nan 8.310 nan 0.000 0.678 211 S N -0.146 115.278 115.700 -0.461 0.000 2.558 211 S HA 0.274 4.745 4.470 0.002 0.000 0.217 211 S C 0.465 174.745 174.600 -0.533 0.000 0.975 211 S CA -0.279 57.281 58.200 -1.067 0.000 0.912 211 S CB -0.389 62.246 63.200 -0.942 0.000 0.776 211 S HN 0.488 nan 8.310 nan 0.000 0.526 212 K N 1.691 121.908 120.400 -0.305 0.000 2.117 212 K HA 0.526 4.847 4.320 0.002 0.000 0.240 212 K C 1.507 177.946 176.600 -0.269 0.000 1.031 212 K CA 0.453 56.594 56.287 -0.242 0.000 0.909 212 K CB -0.417 31.981 32.500 -0.170 0.000 1.097 212 K HN 0.280 nan 8.250 nan 0.000 0.492 213 G N 0.364 108.966 108.800 -0.329 0.000 2.602 213 G HA2 -0.313 3.648 3.960 0.002 0.000 0.317 213 G HA3 -0.313 3.648 3.960 0.002 0.000 0.317 213 G C -0.778 173.696 174.900 -0.711 0.000 1.327 213 G CA 0.385 45.200 45.100 -0.476 0.000 0.971 213 G HN 0.490 nan 8.290 nan 0.000 0.540 214 Y N 1.042 121.108 120.300 -0.389 0.000 2.328 214 Y HA 0.414 4.965 4.550 0.002 0.000 0.337 214 Y C 0.828 176.731 175.900 0.005 0.000 0.966 214 Y CA -0.632 57.200 58.100 -0.446 0.000 1.136 214 Y CB 1.353 39.324 38.460 -0.816 0.000 1.170 214 Y HN 0.563 nan 8.280 nan 0.000 0.470 215 N N 3.935 122.847 118.700 0.353 0.000 2.438 215 N HA -0.065 4.676 4.740 0.002 0.000 0.267 215 N C 0.810 176.584 175.510 0.440 0.000 1.222 215 N CA 0.036 53.337 53.050 0.418 0.000 0.930 215 N CB 0.810 39.642 38.487 0.575 0.000 1.083 215 N HN 0.809 nan 8.380 nan 0.000 0.476 216 L N 6.816 128.255 121.223 0.359 0.000 2.046 216 L HA -0.102 4.239 4.340 0.002 0.000 0.208 216 L C 1.900 178.799 176.870 0.047 0.000 1.077 216 L CA 1.644 56.590 54.840 0.178 0.000 0.747 216 L CB -0.978 41.021 42.059 -0.099 0.000 0.896 216 L HN 0.665 nan 8.230 nan 0.000 0.432 217 F N -0.152 119.774 119.950 -0.041 0.000 2.065 217 F HA -0.263 4.265 4.527 0.002 0.000 0.298 217 F C 1.989 177.727 175.800 -0.103 0.000 1.112 217 F CA 2.110 60.048 58.000 -0.104 0.000 1.212 217 F CB -0.657 38.283 39.000 -0.099 0.000 0.975 217 F HN 0.079 nan 8.300 nan 0.000 0.476 218 L N -0.484 120.472 121.223 -0.444 0.000 2.056 218 L HA -0.183 4.158 4.340 0.002 0.000 0.207 218 L C 2.439 179.184 176.870 -0.209 0.000 1.078 218 L CA 1.066 55.560 54.840 -0.577 0.000 0.749 218 L CB -0.862 41.123 42.059 -0.124 0.000 0.901 218 L HN 0.055 nan 8.230 nan 0.000 0.433 219 V N 0.184 120.164 119.914 0.110 0.000 2.343 219 V HA -0.295 3.826 4.120 0.002 0.000 0.247 219 V C 2.773 178.895 176.094 0.048 0.000 1.051 219 V CA 1.816 64.227 62.300 0.184 0.000 1.036 219 V CB -0.957 31.115 31.823 0.414 0.000 0.654 219 V HN 0.480 nan 8.190 nan 0.000 0.451 220 A N 0.059 122.845 122.820 -0.055 0.000 1.902 220 A HA -0.129 4.192 4.320 0.002 0.000 0.217 220 A C 2.438 179.565 177.584 -0.762 0.000 1.181 220 A CA 2.124 53.908 52.037 -0.422 0.000 0.623 220 A CB -0.788 17.989 19.000 -0.373 0.000 0.818 220 A HN 0.577 nan 8.150 nan 0.000 0.443 221 A N -0.873 121.639 122.820 -0.513 0.000 1.902 221 A HA -0.186 4.135 4.320 0.002 0.000 0.217 221 A C 1.997 179.625 177.584 0.073 0.000 1.181 221 A CA 2.111 53.978 52.037 -0.283 0.000 0.623 221 A CB -0.919 17.692 19.000 -0.649 0.000 0.818 221 A HN 0.821 nan 8.150 nan 0.000 0.443 222 H N -0.312 118.690 119.070 -0.113 0.000 2.293 222 H HA -0.121 4.436 4.556 0.002 0.000 0.300 222 H C 2.019 177.267 175.328 -0.134 0.000 1.082 222 H CA 1.935 57.966 56.048 -0.027 0.000 1.308 222 H CB 0.034 29.784 29.762 -0.021 0.000 1.375 222 H HN 0.364 nan 8.280 nan 0.000 0.495 223 E N 0.440 120.633 120.200 -0.010 0.000 2.097 223 E HA -0.202 4.149 4.350 0.002 0.000 0.196 223 E C 2.323 178.913 176.600 -0.018 0.000 1.000 223 E CA 1.253 57.615 56.400 -0.064 0.000 0.804 223 E CB -0.606 28.934 29.700 -0.266 0.000 0.740 223 E HN 0.639 nan 8.360 nan 0.000 0.454 224 F N 0.475 120.361 119.950 -0.106 0.000 2.365 224 F HA -0.070 4.458 4.527 0.002 0.000 0.300 224 F C 2.426 177.993 175.800 -0.390 0.000 1.090 224 F CA 0.221 58.102 58.000 -0.198 0.000 1.408 224 F CB -0.274 38.536 39.000 -0.318 0.000 1.060 224 F HN 0.128 nan 8.300 nan 0.000 0.534 225 G N -0.113 108.508 108.800 -0.298 0.000 2.418 225 G HA2 -0.235 3.726 3.960 0.002 0.000 0.217 225 G HA3 -0.235 3.726 3.960 0.002 0.000 0.217 225 G C 1.324 175.986 174.900 -0.397 0.000 1.158 225 G CA 0.739 45.405 45.100 -0.724 0.000 0.771 225 G HN 0.308 nan 8.290 nan 0.000 0.545 226 H N 1.066 120.007 119.070 -0.215 0.000 2.321 226 H HA -0.023 4.534 4.556 0.002 0.000 0.300 226 H C 3.038 178.333 175.328 -0.054 0.000 1.087 226 H CA 1.423 57.375 56.048 -0.161 0.000 1.319 226 H CB -0.695 28.964 29.762 -0.172 0.000 1.379 226 H HN 0.270 nan 8.280 nan 0.000 0.501 227 S N 0.546 116.350 115.700 0.174 0.000 2.420 227 S HA -0.103 4.368 4.470 0.002 0.000 0.237 227 S C 2.202 177.013 174.600 0.352 0.000 1.023 227 S CA 0.841 59.203 58.200 0.270 0.000 0.991 227 S CB -0.189 63.201 63.200 0.317 0.000 0.792 227 S HN 0.290 nan 8.310 nan 0.000 0.488 228 L N -0.372 120.961 121.223 0.184 0.000 2.585 228 L HA 0.284 4.625 4.340 0.002 0.000 0.226 228 L C 1.664 178.670 176.870 0.227 0.000 1.113 228 L CA 0.473 55.483 54.840 0.282 0.000 0.876 228 L CB 0.074 42.153 42.059 0.034 0.000 1.072 228 L HN 0.501 nan 8.230 nan 0.000 0.468 229 G N -0.011 108.822 108.800 0.056 0.000 2.205 229 G HA2 -0.162 3.799 3.960 0.002 0.000 0.180 229 G HA3 -0.162 3.799 3.960 0.002 0.000 0.180 229 G C 0.035 174.917 174.900 -0.030 0.000 1.004 229 G CA -0.660 44.435 45.100 -0.008 0.000 0.670 229 G HN 0.083 nan 8.290 nan 0.000 0.496 230 L N 1.332 122.522 121.223 -0.055 0.000 2.326 230 L HA 0.530 4.871 4.340 0.002 0.000 0.278 230 L C 0.494 177.375 176.870 0.018 0.000 1.092 230 L CA -0.712 54.095 54.840 -0.055 0.000 0.810 230 L CB 1.016 42.997 42.059 -0.130 0.000 1.153 230 L HN 0.088 nan 8.230 nan 0.000 0.439 231 D N 0.270 120.675 120.400 0.008 0.000 2.511 231 D HA 0.208 4.849 4.640 0.002 0.000 0.276 231 D C -0.203 176.127 176.300 0.049 0.000 1.220 231 D CA -0.436 53.559 54.000 -0.009 0.000 1.077 231 D CB 0.598 41.363 40.800 -0.058 0.000 1.126 231 D HN 0.382 nan 8.370 nan 0.000 0.583 232 H N -0.790 118.361 119.070 0.136 0.000 2.707 232 H HA 0.279 4.836 4.556 0.002 0.000 0.359 232 H C 0.050 175.434 175.328 0.092 0.000 1.113 232 H CA -0.151 55.966 56.048 0.116 0.000 1.422 232 H CB 0.893 30.706 29.762 0.085 0.000 1.443 232 H HN 0.017 nan 8.280 nan 0.000 0.591 233 S N 0.479 116.343 115.700 0.274 0.000 2.651 233 S HA 0.124 4.595 4.470 0.002 0.000 0.291 233 S C 0.999 175.763 174.600 0.274 0.000 1.141 233 S CA -0.976 57.362 58.200 0.231 0.000 1.027 233 S CB 0.916 64.254 63.200 0.230 0.000 1.043 233 S HN 0.833 nan 8.310 nan 0.000 0.530 234 K N 1.556 122.095 120.400 0.232 0.000 2.426 234 K HA 0.158 4.479 4.320 0.002 0.000 0.193 234 K C 0.023 176.798 176.600 0.292 0.000 1.028 234 K CA 0.006 56.456 56.287 0.272 0.000 1.047 234 K CB 0.003 32.600 32.500 0.162 0.000 0.821 234 K HN 0.455 nan 8.250 nan 0.000 0.513 235 D N 2.787 123.314 120.400 0.212 0.000 2.346 235 D HA 0.059 4.700 4.640 0.002 0.000 0.260 235 D C -1.772 174.471 176.300 -0.095 0.000 1.252 235 D CA -2.015 52.025 54.000 0.066 0.000 0.895 235 D CB 1.619 42.455 40.800 0.060 0.000 1.097 235 D HN 0.051 nan 8.370 nan 0.000 0.489 236 P HA 0.031 nan 4.420 nan 0.000 0.230 236 P C 1.070 177.976 177.300 -0.655 0.000 1.158 236 P CA 0.409 62.758 63.100 -1.252 0.000 0.769 236 P CB 0.358 31.553 31.700 -0.843 0.000 0.807 237 G N -0.722 107.900 108.800 -0.296 0.000 2.838 237 G HA2 0.247 4.208 3.960 0.002 0.000 0.210 237 G HA3 0.247 4.208 3.960 0.002 0.000 0.210 237 G C 0.603 175.467 174.900 -0.060 0.000 1.153 237 G CA 0.232 45.235 45.100 -0.161 0.000 0.778 237 G HN 0.393 nan 8.290 nan 0.000 0.539 238 A N 0.155 122.980 122.820 0.008 0.000 2.445 238 A HA 0.457 4.778 4.320 0.002 0.000 0.242 238 A C 1.390 179.086 177.584 0.187 0.000 1.075 238 A CA -0.379 51.724 52.037 0.109 0.000 0.777 238 A CB 0.570 19.670 19.000 0.168 0.000 1.013 238 A HN 0.385 nan 8.150 nan 0.000 0.493 239 L N 1.687 123.029 121.223 0.199 0.000 2.141 239 L HA -0.077 4.264 4.340 0.002 0.000 0.209 239 L C 1.716 178.809 176.870 0.371 0.000 1.094 239 L CA 1.822 56.823 54.840 0.268 0.000 0.763 239 L CB -0.332 41.884 42.059 0.261 0.000 0.908 239 L HN 0.661 nan 8.230 nan 0.000 0.437 240 M N -0.916 118.861 119.600 0.296 0.000 2.618 240 M HA 0.063 4.544 4.480 0.002 0.000 0.240 240 M C 0.258 176.797 176.300 0.397 0.000 1.123 240 M CA -0.362 55.076 55.300 0.230 0.000 1.060 240 M CB -1.389 31.278 32.600 0.111 0.000 1.535 240 M HN 0.125 nan 8.290 nan 0.000 0.507 241 F N 3.414 123.489 119.950 0.208 0.000 2.607 241 F HA 0.095 4.623 4.527 0.002 0.000 0.374 241 F C -1.433 174.407 175.800 0.067 0.000 1.104 241 F CA -1.482 56.587 58.000 0.115 0.000 1.296 241 F CB 0.608 39.645 39.000 0.063 0.000 1.085 241 F HN 0.012 nan 8.300 nan 0.000 0.584 242 P HA 0.081 nan 4.420 nan 0.000 0.245 242 P C -0.350 176.684 177.300 -0.443 0.000 1.212 242 P CA 1.017 63.677 63.100 -0.733 0.000 0.774 242 P CB 0.010 31.084 31.700 -1.043 0.000 0.999 243 I N -0.818 119.571 120.570 -0.301 0.000 2.404 243 I HA 0.229 4.400 4.170 0.002 0.000 0.293 243 I C -0.037 176.163 176.117 0.138 0.000 0.992 243 I CA -1.480 59.804 61.300 -0.027 0.000 1.149 243 I CB 1.332 39.373 38.000 0.069 0.000 1.315 243 I HN -0.167 nan 8.210 nan 0.000 0.446 244 Y N 5.622 125.939 120.300 0.029 0.000 2.526 244 Y HA 0.212 4.763 4.550 0.002 0.000 0.330 244 Y C 0.166 176.157 175.900 0.152 0.000 1.156 244 Y CA 0.849 59.005 58.100 0.093 0.000 1.419 244 Y CB 0.733 39.294 38.460 0.168 0.000 1.250 244 Y HN 0.542 nan 8.280 nan 0.000 0.540 245 T N 6.368 120.600 114.554 -0.536 0.000 2.923 245 T HA 0.240 4.591 4.350 0.002 0.000 0.311 245 T C -2.009 172.320 174.700 -0.619 0.000 1.183 245 T CA -0.515 61.329 62.100 -0.426 0.000 1.020 245 T CB 0.428 69.232 68.868 -0.107 0.000 1.165 245 T HN 0.555 nan 8.240 nan 0.000 0.482 246 Y N 3.389 123.425 120.300 -0.440 0.000 2.308 246 Y HA 0.603 5.154 4.550 0.002 0.000 0.329 246 Y C 0.502 176.361 175.900 -0.069 0.000 1.111 246 Y CA -0.058 57.903 58.100 -0.232 0.000 1.179 246 Y CB 0.961 39.409 38.460 -0.020 0.000 1.201 246 Y HN 0.792 nan 8.280 nan 0.000 0.483 253 M N 7.293 126.352 119.600 -0.902 0.000 2.267 253 M HA 0.479 4.960 4.480 0.002 0.000 0.289 253 M C -1.811 173.924 176.300 -0.942 0.000 1.043 253 M CA -1.187 53.722 55.300 -0.652 0.000 0.928 253 M CB 1.544 33.948 32.600 -0.326 0.000 1.613 253 M HN 0.717 nan 8.290 nan 0.000 0.450 254 L N 7.840 128.715 121.223 -0.580 0.000 2.513 254 L HA 0.324 4.665 4.340 0.002 0.000 0.272 254 L C -2.277 174.433 176.870 -0.267 0.000 1.187 254 L CA -0.392 54.218 54.840 -0.384 0.000 0.895 254 L CB 0.030 41.972 42.059 -0.196 0.000 1.147 254 L HN 0.473 nan 8.230 nan 0.000 0.483 255 P HA 0.066 nan 4.420 nan 0.000 0.271 255 P C -0.078 177.196 177.300 -0.043 0.000 1.233 255 P CA -0.123 62.907 63.100 -0.118 0.000 0.789 255 P CB 0.572 32.231 31.700 -0.068 0.000 0.951 256 D N 0.064 120.447 120.400 -0.028 0.000 2.144 256 D HA -0.192 4.449 4.640 0.002 0.000 0.200 256 D C 1.400 177.724 176.300 0.041 0.000 0.978 256 D CA 1.277 55.281 54.000 0.006 0.000 0.833 256 D CB -0.281 40.519 40.800 0.001 0.000 0.961 256 D HN 0.417 nan 8.370 nan 0.000 0.470 257 D N -0.201 120.226 120.400 0.044 0.000 2.123 257 D HA -0.176 4.465 4.640 0.002 0.000 0.196 257 D C 1.383 177.754 176.300 0.118 0.000 0.992 257 D CA 1.384 55.428 54.000 0.074 0.000 0.833 257 D CB -0.035 40.811 40.800 0.075 0.000 0.954 257 D HN 0.242 nan 8.370 nan 0.000 0.455 258 D N -0.379 120.104 120.400 0.139 0.000 2.149 258 D HA -0.094 4.547 4.640 0.002 0.000 0.201 258 D C 2.313 178.780 176.300 0.279 0.000 0.972 258 D CA 0.503 54.649 54.000 0.244 0.000 0.835 258 D CB 0.006 40.964 40.800 0.263 0.000 0.966 258 D HN 0.203 nan 8.370 nan 0.000 0.476 259 V N 1.814 121.830 119.914 0.170 0.000 2.295 259 V HA -0.241 3.880 4.120 0.002 0.000 0.246 259 V C 2.592 178.788 176.094 0.169 0.000 1.049 259 V CA 1.516 63.917 62.300 0.169 0.000 1.024 259 V CB -0.419 31.456 31.823 0.088 0.000 0.648 259 V HN 0.125 nan 8.190 nan 0.000 0.447 260 Q N 0.230 120.106 119.800 0.125 0.000 2.084 260 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 260 Q C 2.409 178.478 176.000 0.116 0.000 0.978 260 Q CA 1.918 57.783 55.803 0.104 0.000 0.844 260 Q CB -1.015 27.768 28.738 0.076 0.000 0.898 260 Q HN 0.681 nan 8.270 nan 0.000 0.426 261 G N 0.958 109.842 108.800 0.139 0.000 2.433 261 G HA2 -0.248 3.713 3.960 0.002 0.000 0.216 261 G HA3 -0.248 3.713 3.960 0.002 0.000 0.216 261 G C 1.497 176.483 174.900 0.143 0.000 1.186 261 G CA 0.742 45.918 45.100 0.126 0.000 0.779 261 G HN 0.347 nan 8.290 nan 0.000 0.543 262 I N 0.497 121.211 120.570 0.239 0.000 2.439 262 I HA -0.042 4.129 4.170 0.002 0.000 0.251 262 I C 2.772 179.060 176.117 0.284 0.000 1.139 262 I CA 1.066 62.541 61.300 0.293 0.000 1.438 262 I CB -0.100 38.179 38.000 0.465 0.000 1.085 262 I HN 0.235 nan 8.210 nan 0.000 0.427 263 Q N -0.448 119.486 119.800 0.223 0.000 2.297 263 Q HA -0.126 4.215 4.340 0.002 0.000 0.204 263 Q C 2.286 178.345 176.000 0.099 0.000 0.962 263 Q CA 1.453 57.360 55.803 0.174 0.000 0.879 263 Q CB -0.254 28.570 28.738 0.144 0.000 0.947 263 Q HN 0.669 nan 8.270 nan 0.000 0.462 264 S N 0.462 116.203 115.700 0.068 0.000 2.419 264 S HA -0.094 4.377 4.470 0.002 0.000 0.233 264 S C 1.861 176.430 174.600 -0.051 0.000 1.016 264 S CA 0.732 58.941 58.200 0.015 0.000 0.974 264 S CB -0.235 62.973 63.200 0.013 0.000 0.786 264 S HN 0.281 nan 8.310 nan 0.000 0.492 265 L N -1.583 119.577 121.223 -0.105 0.000 2.145 265 L HA 0.198 4.539 4.340 0.002 0.000 0.201 265 L C 1.748 178.302 176.870 -0.527 0.000 1.075 265 L CA 0.997 55.603 54.840 -0.390 0.000 0.773 265 L CB -0.237 41.455 42.059 -0.612 0.000 0.936 265 L HN 0.300 nan 8.230 nan 0.000 0.451 266 Y N -0.562 119.781 120.300 0.071 0.000 2.500 266 Y HA 0.448 4.999 4.550 0.001 0.000 0.246 266 Y C 1.212 177.151 175.900 0.066 0.000 1.146 266 Y CA 0.045 58.189 58.100 0.073 0.000 1.230 266 Y CB 0.348 38.864 38.460 0.094 0.000 1.214 266 Y HN 0.161 nan 8.280 nan 0.000 0.526 267 G N 1.822 110.719 108.800 0.161 0.000 2.828 267 G HA2 -0.212 3.749 3.960 0.002 0.000 0.463 267 G HA3 -0.212 3.749 3.960 0.002 0.000 0.463 267 G C -2.102 172.887 174.900 0.149 0.000 1.394 267 G CA -0.332 44.843 45.100 0.125 0.000 0.862 267 G HN 0.067 nan 8.290 nan 0.000 0.540 268 P HA 0.225 nan 4.420 nan 0.000 0.251 268 P C 1.535 178.896 177.300 0.103 0.000 1.223 268 P CA 1.748 64.915 63.100 0.112 0.000 0.796 268 P CB 0.222 31.972 31.700 0.084 0.000 1.068 269 G N 1.631 110.486 108.800 0.092 0.000 2.578 269 G HA2 -0.271 3.690 3.960 0.002 0.000 0.275 269 G HA3 -0.271 3.690 3.960 0.002 0.000 0.275 269 G C -0.526 174.409 174.900 0.059 0.000 1.271 269 G CA 0.120 45.263 45.100 0.071 0.000 0.941 269 G HN 0.393 nan 8.290 nan 0.000 0.564 270 D N 1.134 121.564 120.400 0.051 0.000 2.358 270 D HA 0.246 4.887 4.640 0.002 0.000 0.258 270 D C 1.610 177.938 176.300 0.046 0.000 1.223 270 D CA 0.181 54.207 54.000 0.043 0.000 0.886 270 D CB 0.561 41.383 40.800 0.037 0.000 1.120 270 D HN 0.494 nan 8.370 nan 0.000 0.482 271 E N 2.057 122.282 120.200 0.042 0.000 2.418 271 E HA -0.048 4.303 4.350 0.002 0.000 0.197 271 E C 0.178 176.799 176.600 0.035 0.000 1.026 271 E CA 0.466 56.891 56.400 0.041 0.000 0.862 271 E CB 0.411 30.133 29.700 0.036 0.000 0.799 271 E HN 0.435 nan 8.360 nan 0.000 0.518 272 D N 0.000 120.419 120.400 0.031 0.000 6.856 272 D HA 0.000 4.641 4.640 0.002 0.000 0.175 272 D CA 0.000 54.016 54.000 0.027 0.000 0.868 272 D CB 0.000 40.813 40.800 0.022 0.000 0.688 272 D HN 0.000 nan 8.370 nan 0.000 0.683