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 3kek_1_B DATA FIRST_RESID 110 DATA SEQUENCE TLKWSKMNLT YRIVNYTPDM THSEVEKAFK KAFKVWSDVT PLNFTRLHDG DATA SEQUENCE IADIMISFGI KEHGDFYPFD GPSGLLAHAF PPGPNYGGDA HFDDDETWTS DATA SEQUENCE SSKGYNLFLV AAHEFGHSLG LDHSKDPGAL MFPIYTYTGK SHFMLPDDDV DATA SEQUENCE QGIQSLYG 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 110 T HA 0.000 nan 4.350 nan 0.000 0.228 110 T C 0.000 174.632 174.700 -0.113 0.000 1.109 110 T CA 0.000 62.047 62.100 -0.088 0.000 1.349 110 T CB 0.000 68.810 68.868 -0.096 0.000 0.612 111 L N 4.283 125.436 121.223 -0.118 0.000 2.433 111 L HA 0.467 4.806 4.340 -0.000 0.000 0.275 111 L C 0.367 177.131 176.870 -0.177 0.000 1.128 111 L CA 0.533 55.283 54.840 -0.148 0.000 0.875 111 L CB 0.081 42.055 42.059 -0.142 0.000 1.171 111 L HN 0.734 nan 8.230 nan 0.000 0.463 112 K N 2.581 122.860 120.400 -0.201 0.000 2.607 112 K HA 0.255 4.575 4.320 -0.000 0.000 0.287 112 K C -1.819 174.724 176.600 -0.096 0.000 0.996 112 K CA -1.027 55.166 56.287 -0.156 0.000 0.876 112 K CB 0.622 32.931 32.500 -0.320 0.000 1.496 112 K HN 0.153 nan 8.250 nan 0.000 0.415 113 W N 1.865 123.304 121.300 0.233 0.000 2.253 113 W HA 0.099 4.759 4.660 -0.000 0.000 0.322 113 W C 1.369 177.978 176.519 0.149 0.000 1.342 113 W CA 0.135 57.583 57.345 0.172 0.000 1.218 113 W CB 1.194 30.742 29.460 0.147 0.000 1.205 113 W HN 0.777 nan 8.180 nan 0.000 0.551 114 S N 1.613 117.488 115.700 0.291 0.000 2.603 114 S HA 0.016 4.486 4.470 -0.000 0.000 0.220 114 S C 0.193 174.892 174.600 0.164 0.000 0.967 114 S CA -0.132 58.172 58.200 0.173 0.000 0.920 114 S CB -0.508 62.752 63.200 0.100 0.000 0.773 114 S HN 0.512 nan 8.310 nan 0.000 0.529 115 K N -0.663 119.859 120.400 0.203 0.000 2.435 115 K HA 0.522 4.842 4.320 -0.000 0.000 0.251 115 K C 0.022 176.640 176.600 0.030 0.000 0.954 115 K CA -1.083 55.257 56.287 0.088 0.000 0.820 115 K CB 1.110 33.632 32.500 0.037 0.000 1.292 115 K HN -0.178 nan 8.250 nan 0.000 0.436 116 M N 0.563 120.137 119.600 -0.044 0.000 2.435 116 M HA 0.091 4.571 4.480 -0.000 0.000 0.265 116 M C -0.157 175.967 176.300 -0.293 0.000 1.104 116 M CA 0.590 55.807 55.300 -0.138 0.000 1.140 116 M CB -0.749 31.804 32.600 -0.078 0.000 1.372 116 M HN 0.569 nan 8.290 nan 0.000 0.456 117 N N 1.816 120.368 118.700 -0.245 0.000 2.462 117 N HA 0.389 5.129 4.740 -0.000 0.000 0.242 117 N C -0.955 174.338 175.510 -0.362 0.000 1.010 117 N CA -0.004 52.866 53.050 -0.299 0.000 0.939 117 N CB 1.572 39.949 38.487 -0.183 0.000 1.127 117 N HN 0.189 nan 8.380 nan 0.000 0.509 118 L N 1.279 122.182 121.223 -0.532 0.000 2.334 118 L HA 0.471 4.811 4.340 -0.000 0.000 0.273 118 L C 0.878 177.549 176.870 -0.332 0.000 1.013 118 L CA -0.835 53.687 54.840 -0.531 0.000 0.816 118 L CB 1.812 43.429 42.059 -0.735 0.000 1.278 118 L HN 0.408 nan 8.230 nan 0.000 0.431 119 T N -1.388 113.006 114.554 -0.266 0.000 2.929 119 T HA 0.648 4.997 4.350 -0.000 0.000 0.284 119 T C -0.736 173.900 174.700 -0.106 0.000 1.014 119 T CA -0.590 61.406 62.100 -0.173 0.000 1.051 119 T CB 1.449 70.225 68.868 -0.154 0.000 1.028 119 T HN 0.506 nan 8.240 nan 0.000 0.485 120 Y N -0.356 119.792 120.300 -0.254 0.000 2.581 120 Y HA 0.810 5.360 4.550 -0.000 0.000 0.345 120 Y C -0.633 175.192 175.900 -0.125 0.000 1.036 120 Y CA -1.583 56.391 58.100 -0.210 0.000 1.042 120 Y CB 1.842 40.108 38.460 -0.322 0.000 1.289 120 Y HN 0.936 nan 8.280 nan 0.000 0.471 121 R N 3.319 123.817 120.500 -0.004 0.000 2.538 121 R HA 0.568 4.908 4.340 -0.000 0.000 0.292 121 R C -1.958 174.361 176.300 0.032 0.000 1.008 121 R CA -0.762 55.297 56.100 -0.068 0.000 0.896 121 R CB 1.411 31.693 30.300 -0.029 0.000 1.187 121 R HN 0.962 nan 8.270 nan 0.000 0.440 122 I N 5.787 126.361 120.570 0.005 0.000 2.278 122 I HA 0.068 4.238 4.170 -0.000 0.000 0.296 122 I C 1.248 177.367 176.117 0.003 0.000 1.121 122 I CA -0.351 60.929 61.300 -0.033 0.000 1.267 122 I CB 1.412 39.361 38.000 -0.086 0.000 1.447 122 I HN 0.524 nan 8.210 nan 0.000 0.509 123 V N 5.483 125.418 119.914 0.036 0.000 2.307 123 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 123 V C 0.754 176.935 176.094 0.144 0.000 1.045 123 V CA 1.554 63.911 62.300 0.096 0.000 1.024 123 V CB -0.852 31.032 31.823 0.102 0.000 0.651 123 V HN 0.983 nan 8.190 nan 0.000 0.449 124 N N -2.150 116.634 118.700 0.141 0.000 2.902 124 N HA 0.362 5.102 4.740 -0.000 0.000 0.268 124 N C -1.596 174.015 175.510 0.168 0.000 1.450 124 N CA -0.873 52.317 53.050 0.233 0.000 0.819 124 N CB 1.284 39.902 38.487 0.218 0.000 1.540 124 N HN 0.044 nan 8.380 nan 0.000 0.545 125 Y N -1.298 119.016 120.300 0.023 0.000 2.477 125 Y HA 0.499 5.049 4.550 -0.000 0.000 0.347 125 Y C 0.579 176.165 175.900 -0.524 0.000 0.981 125 Y CA -0.789 57.166 58.100 -0.241 0.000 1.033 125 Y CB 2.292 40.549 38.460 -0.339 0.000 1.245 125 Y HN 0.634 nan 8.280 nan 0.000 0.455 126 T N 3.515 117.438 114.554 -1.051 0.000 2.918 126 T HA 0.136 4.485 4.350 -0.000 0.000 0.302 126 T C -1.696 172.849 174.700 -0.259 0.000 1.045 126 T CA -1.350 60.282 62.100 -0.780 0.000 1.114 126 T CB 0.653 68.936 68.868 -0.976 0.000 0.965 126 T HN 0.452 nan 8.240 nan 0.000 0.540 127 P HA 0.043 nan 4.420 nan 0.000 0.226 127 P C 0.660 177.949 177.300 -0.019 0.000 1.153 127 P CA 0.541 63.620 63.100 -0.035 0.000 0.777 127 P CB 0.161 31.856 31.700 -0.008 0.000 0.794 128 D N -1.292 119.097 120.400 -0.018 0.000 2.312 128 D HA 0.030 4.670 4.640 -0.000 0.000 0.211 128 D C 0.901 177.212 176.300 0.019 0.000 0.964 128 D CA 1.077 55.090 54.000 0.022 0.000 0.877 128 D CB -0.028 40.825 40.800 0.087 0.000 0.924 128 D HN 0.257 nan 8.370 nan 0.000 0.515 129 M N -0.868 118.733 119.600 0.002 0.000 2.575 129 M HA 0.204 4.684 4.480 -0.000 0.000 0.284 129 M C -0.137 176.186 176.300 0.038 0.000 1.253 129 M CA -0.778 54.530 55.300 0.013 0.000 0.861 129 M CB 2.650 35.249 32.600 -0.003 0.000 1.733 129 M HN -0.259 nan 8.290 nan 0.000 0.462 130 T N -2.924 111.662 114.554 0.053 0.000 2.813 130 T HA 0.182 4.532 4.350 -0.000 0.000 0.297 130 T C 0.823 175.626 174.700 0.171 0.000 1.036 130 T CA -0.022 62.134 62.100 0.094 0.000 1.044 130 T CB 0.535 69.433 68.868 0.050 0.000 0.993 130 T HN 0.636 nan 8.240 nan 0.000 0.535 131 H N 0.806 119.850 119.070 -0.042 0.000 2.289 131 H HA -0.074 4.482 4.556 -0.000 0.000 0.296 131 H C 2.674 178.063 175.328 0.103 0.000 1.091 131 H CA 2.202 58.217 56.048 -0.055 0.000 1.274 131 H CB -0.844 28.761 29.762 -0.262 0.000 1.364 131 H HN 0.737 nan 8.280 nan 0.000 0.490 132 S N 0.034 115.845 115.700 0.186 0.000 2.365 132 S HA -0.232 4.237 4.470 -0.000 0.000 0.225 132 S C 2.014 176.673 174.600 0.098 0.000 1.039 132 S CA 1.818 60.095 58.200 0.127 0.000 1.033 132 S CB -0.147 63.097 63.200 0.074 0.000 0.887 132 S HN 0.551 nan 8.310 nan 0.000 0.447 133 E N -0.220 120.022 120.200 0.070 0.000 2.077 133 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 133 E C 2.164 178.746 176.600 -0.030 0.000 0.989 133 E CA 1.418 57.829 56.400 0.019 0.000 0.800 133 E CB -0.176 29.531 29.700 0.012 0.000 0.746 133 E HN 0.399 nan 8.360 nan 0.000 0.452 134 V N 1.354 121.264 119.914 -0.007 0.000 2.307 134 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 134 V C 1.985 177.988 176.094 -0.152 0.000 1.045 134 V CA 1.962 64.165 62.300 -0.162 0.000 1.024 134 V CB -0.475 31.353 31.823 0.009 0.000 0.651 134 V HN 0.226 nan 8.190 nan 0.000 0.449 135 E N 0.043 120.327 120.200 0.140 0.000 2.058 135 E HA -0.242 4.107 4.350 -0.000 0.000 0.194 135 E C 2.308 179.007 176.600 0.165 0.000 0.997 135 E CA 1.375 57.918 56.400 0.237 0.000 0.801 135 E CB -0.194 29.673 29.700 0.278 0.000 0.746 135 E HN 0.548 nan 8.360 nan 0.000 0.450 136 K N 0.385 120.834 120.400 0.083 0.000 2.063 136 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 136 K C 2.226 178.832 176.600 0.010 0.000 1.048 136 K CA 1.110 57.427 56.287 0.049 0.000 0.928 136 K CB -0.175 32.333 32.500 0.013 0.000 0.713 136 K HN 0.077 nan 8.250 nan 0.000 0.442 137 A N 1.079 123.850 122.820 -0.082 0.000 1.877 137 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 137 A C 1.922 179.499 177.584 -0.011 0.000 1.186 137 A CA 1.409 53.379 52.037 -0.112 0.000 0.620 137 A CB -0.671 18.136 19.000 -0.321 0.000 0.822 137 A HN 0.168 nan 8.150 nan 0.000 0.443 138 F N 0.068 120.038 119.950 0.033 0.000 2.186 138 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 138 F C 2.201 178.064 175.800 0.105 0.000 1.090 138 F CA 1.296 59.322 58.000 0.043 0.000 1.307 138 F CB -0.557 38.498 39.000 0.091 0.000 1.019 138 F HN 0.223 nan 8.300 nan 0.000 0.489 139 K N 0.747 121.353 120.400 0.343 0.000 2.026 139 K HA -0.216 4.103 4.320 -0.000 0.000 0.208 139 K C 2.272 179.004 176.600 0.219 0.000 1.048 139 K CA 1.477 57.947 56.287 0.304 0.000 0.929 139 K CB -0.147 32.512 32.500 0.266 0.000 0.713 139 K HN 0.099 nan 8.250 nan 0.000 0.439 140 K N -0.016 120.473 120.400 0.149 0.000 2.097 140 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 140 K C 1.915 178.661 176.600 0.243 0.000 1.049 140 K CA 1.254 57.593 56.287 0.087 0.000 0.933 140 K CB -0.134 32.264 32.500 -0.170 0.000 0.717 140 K HN 0.240 nan 8.250 nan 0.000 0.442 141 A N 0.328 123.324 122.820 0.294 0.000 1.898 141 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 141 A C 1.846 179.464 177.584 0.057 0.000 1.181 141 A CA 1.156 53.254 52.037 0.100 0.000 0.620 141 A CB -0.667 18.275 19.000 -0.097 0.000 0.819 141 A HN 0.313 nan 8.150 nan 0.000 0.442 142 F N 0.126 120.127 119.950 0.085 0.000 2.186 142 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 142 F C 2.201 177.970 175.800 -0.051 0.000 1.090 142 F CA 1.629 59.454 58.000 -0.291 0.000 1.307 142 F CB -0.262 38.265 39.000 -0.789 0.000 1.019 142 F HN 0.223 nan 8.300 nan 0.000 0.489 143 K N 0.405 120.930 120.400 0.208 0.000 2.147 143 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 143 K C 1.987 178.659 176.600 0.120 0.000 1.049 143 K CA 1.010 57.408 56.287 0.187 0.000 0.936 143 K CB -0.207 32.378 32.500 0.142 0.000 0.722 143 K HN 0.071 nan 8.250 nan 0.000 0.446 144 V N 0.355 120.270 119.914 0.001 0.000 2.278 144 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 144 V C 1.736 177.685 176.094 -0.242 0.000 1.062 144 V CA 2.291 64.470 62.300 -0.200 0.000 1.038 144 V CB -0.570 30.920 31.823 -0.554 0.000 0.646 144 V HN 0.493 nan 8.190 nan 0.000 0.447 145 W N 0.024 121.441 121.300 0.195 0.000 2.539 145 W HA -0.035 4.625 4.660 -0.000 0.000 0.281 145 W C 2.876 179.547 176.519 0.253 0.000 1.220 145 W CA 0.871 58.349 57.345 0.222 0.000 1.332 145 W CB -0.712 28.890 29.460 0.238 0.000 1.095 145 W HN 0.273 nan 8.180 nan 0.000 0.571 146 S N -0.089 115.924 115.700 0.521 0.000 2.419 146 S HA -0.200 4.270 4.470 -0.000 0.000 0.233 146 S C 1.242 175.980 174.600 0.229 0.000 1.016 146 S CA 1.645 60.069 58.200 0.372 0.000 0.974 146 S CB -0.542 62.898 63.200 0.401 0.000 0.786 146 S HN 0.094 nan 8.310 nan 0.000 0.492 147 D N 1.143 121.663 120.400 0.199 0.000 2.348 147 D HA 0.027 4.666 4.640 -0.000 0.000 0.216 147 D C 1.615 177.995 176.300 0.133 0.000 0.970 147 D CA 1.090 55.175 54.000 0.141 0.000 0.889 147 D CB 0.359 41.228 40.800 0.115 0.000 0.912 147 D HN 0.605 nan 8.370 nan 0.000 0.524 148 V N -3.285 116.732 119.914 0.171 0.000 3.398 148 V HA 0.335 4.454 4.120 -0.000 0.000 0.298 148 V C 0.428 176.636 176.094 0.190 0.000 1.496 148 V CA 0.241 62.641 62.300 0.167 0.000 1.044 148 V CB 0.270 32.198 31.823 0.175 0.000 0.880 148 V HN 0.040 nan 8.190 nan 0.000 0.443 149 T N -3.091 111.581 114.554 0.197 0.000 2.838 149 T HA 0.651 5.001 4.350 -0.000 0.000 0.292 149 T C -2.709 172.060 174.700 0.115 0.000 1.113 149 T CA -1.169 61.039 62.100 0.179 0.000 1.008 149 T CB 1.566 70.561 68.868 0.213 0.000 1.259 149 T HN 0.020 nan 8.240 nan 0.000 0.520 150 P HA 0.300 nan 4.420 nan 0.000 0.255 150 P C -0.005 177.268 177.300 -0.046 0.000 1.301 150 P CA -0.250 62.871 63.100 0.035 0.000 0.817 150 P CB -0.256 31.472 31.700 0.047 0.000 1.259 151 L N 0.759 121.924 121.223 -0.097 0.000 2.456 151 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 151 L C 0.701 177.369 176.870 -0.336 0.000 1.189 151 L CA 0.318 54.965 54.840 -0.322 0.000 0.846 151 L CB 0.054 41.860 42.059 -0.421 0.000 1.111 151 L HN -0.001 nan 8.230 nan 0.000 0.475 152 N N 2.683 121.052 118.700 -0.551 0.000 2.225 152 N HA 0.543 5.283 4.740 -0.000 0.000 0.298 152 N C -1.303 173.782 175.510 -0.709 0.000 1.076 152 N CA -0.450 52.359 53.050 -0.401 0.000 0.792 152 N CB 2.280 40.650 38.487 -0.195 0.000 1.498 152 N HN 0.212 nan 8.380 nan 0.000 0.474 153 F N 0.069 119.929 119.950 -0.150 0.000 2.520 153 F HA 0.445 4.972 4.527 -0.000 0.000 0.322 153 F C 0.403 176.136 175.800 -0.113 0.000 1.103 153 F CA -0.460 57.389 58.000 -0.252 0.000 0.926 153 F CB 2.210 40.879 39.000 -0.551 0.000 1.154 153 F HN 0.091 nan 8.300 nan 0.000 0.453 154 T N 2.703 117.267 114.554 0.017 0.000 2.841 154 T HA 0.357 4.707 4.350 -0.000 0.000 0.285 154 T C -0.558 173.973 174.700 -0.282 0.000 0.991 154 T CA -0.760 61.299 62.100 -0.068 0.000 0.966 154 T CB 1.512 70.322 68.868 -0.097 0.000 0.962 154 T HN 0.496 nan 8.240 nan 0.000 0.438 155 R N 3.490 123.723 120.500 -0.444 0.000 2.265 155 R HA 0.473 4.812 4.340 -0.000 0.000 0.314 155 R C -0.778 175.271 176.300 -0.418 0.000 1.053 155 R CA -0.440 55.136 56.100 -0.872 0.000 0.931 155 R CB 0.304 30.119 30.300 -0.809 0.000 1.024 155 R HN 0.565 nan 8.270 nan 0.000 0.457 156 L N 4.407 125.396 121.223 -0.389 0.000 2.309 156 L HA 0.286 4.626 4.340 -0.000 0.000 0.282 156 L C 1.188 177.958 176.870 -0.168 0.000 1.036 156 L CA -0.735 54.013 54.840 -0.153 0.000 0.806 156 L CB 1.761 43.758 42.059 -0.104 0.000 1.220 156 L HN 0.731 nan 8.230 nan 0.000 0.429 157 H N 0.309 119.346 119.070 -0.056 0.000 2.563 157 H HA 0.208 4.764 4.556 -0.000 0.000 0.264 157 H C -0.554 174.786 175.328 0.020 0.000 0.957 157 H CA 0.311 56.358 56.048 -0.001 0.000 1.173 157 H CB 0.964 30.735 29.762 0.015 0.000 1.420 157 H HN 0.622 nan 8.280 nan 0.000 0.551 158 D N -1.015 119.448 120.400 0.105 0.000 2.615 158 D HA 0.366 5.006 4.640 -0.000 0.000 0.267 158 D C 0.524 176.849 176.300 0.040 0.000 1.236 158 D CA 0.196 54.240 54.000 0.072 0.000 0.839 158 D CB 2.988 43.831 40.800 0.071 0.000 1.380 158 D HN 0.319 nan 8.370 nan 0.000 0.433 159 G N -0.055 108.769 108.800 0.039 0.000 2.615 159 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 159 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 159 G C -0.814 174.102 174.900 0.027 0.000 1.339 159 G CA -0.640 44.477 45.100 0.028 0.000 0.884 159 G HN 0.503 nan 8.290 nan 0.000 0.559 160 I N 1.777 122.359 120.570 0.020 0.000 2.312 160 I HA 0.599 4.769 4.170 -0.000 0.000 0.290 160 I C 0.840 176.964 176.117 0.011 0.000 1.008 160 I CA -0.027 61.288 61.300 0.025 0.000 1.226 160 I CB 1.237 39.251 38.000 0.024 0.000 1.371 160 I HN 0.967 nan 8.210 nan 0.000 0.468 161 A N 4.732 127.562 122.820 0.016 0.000 2.322 161 A HA 0.420 4.740 4.320 -0.000 0.000 0.327 161 A C 0.591 178.180 177.584 0.008 0.000 1.134 161 A CA -0.623 51.406 52.037 -0.012 0.000 0.831 161 A CB 0.834 19.817 19.000 -0.028 0.000 1.288 161 A HN 0.719 nan 8.150 nan 0.000 0.472 162 D N 0.098 120.460 120.400 -0.063 0.000 2.123 162 D HA -0.084 4.556 4.640 -0.000 0.000 0.196 162 D C 0.228 176.551 176.300 0.039 0.000 0.992 162 D CA 1.810 55.754 54.000 -0.094 0.000 0.833 162 D CB 0.015 40.496 40.800 -0.530 0.000 0.954 162 D HN 0.488 nan 8.370 nan 0.000 0.455 163 I N 1.726 122.305 120.570 0.016 0.000 2.405 163 I HA 0.122 4.292 4.170 -0.000 0.000 0.280 163 I C -0.269 175.929 176.117 0.136 0.000 1.027 163 I CA -0.391 60.978 61.300 0.114 0.000 1.161 163 I CB 1.289 39.333 38.000 0.074 0.000 1.300 163 I HN -0.290 nan 8.210 nan 0.000 0.463 164 M N 7.131 126.831 119.600 0.167 0.000 2.108 164 M HA 0.466 4.946 4.480 -0.000 0.000 0.354 164 M C -0.403 176.011 176.300 0.190 0.000 1.229 164 M CA -0.244 55.156 55.300 0.166 0.000 1.081 164 M CB 1.132 33.847 32.600 0.190 0.000 1.606 164 M HN 0.380 nan 8.290 nan 0.000 0.467 165 I N 2.919 123.558 120.570 0.115 0.000 2.377 165 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 165 I C 0.240 176.380 176.117 0.037 0.000 0.987 165 I CA -0.126 61.200 61.300 0.043 0.000 1.185 165 I CB 1.639 39.478 38.000 -0.269 0.000 1.341 165 I HN 0.784 nan 8.210 nan 0.000 0.455 166 S N 4.600 120.349 115.700 0.081 0.000 2.625 166 S HA 0.692 5.162 4.470 -0.000 0.000 0.271 166 S C -1.139 173.433 174.600 -0.047 0.000 1.161 166 S CA -0.877 57.357 58.200 0.057 0.000 0.820 166 S CB 1.454 64.703 63.200 0.082 0.000 1.137 166 S HN 0.254 nan 8.310 nan 0.000 0.470 167 F N 0.294 120.296 119.950 0.087 0.000 2.480 167 F HA 0.859 5.386 4.527 -0.000 0.000 0.329 167 F C 0.994 176.831 175.800 0.063 0.000 1.091 167 F CA 0.188 58.244 58.000 0.093 0.000 0.972 167 F CB 2.378 41.410 39.000 0.053 0.000 1.150 167 F HN 1.120 nan 8.300 nan 0.000 0.467 168 G N 1.705 110.645 108.800 0.234 0.000 2.660 168 G HA2 0.678 4.638 3.960 -0.000 0.000 0.290 168 G HA3 0.678 4.638 3.960 -0.000 0.000 0.290 168 G C -1.850 173.209 174.900 0.264 0.000 1.432 168 G CA -0.872 44.336 45.100 0.181 0.000 0.807 168 G HN 0.764 nan 8.290 nan 0.000 0.485 169 I N -2.464 118.271 120.570 0.275 0.000 2.646 169 I HA 0.710 4.880 4.170 -0.000 0.000 0.299 169 I C 0.564 176.884 176.117 0.339 0.000 1.036 169 I CA -1.051 60.426 61.300 0.295 0.000 1.074 169 I CB 2.223 40.330 38.000 0.178 0.000 1.258 169 I HN 0.541 nan 8.210 nan 0.000 0.430 170 K N 1.902 122.515 120.400 0.355 0.000 1.770 170 K HA -0.304 4.016 4.320 -0.000 0.000 0.116 170 K C 0.239 176.991 176.600 0.252 0.000 1.151 170 K CA 1.866 58.315 56.287 0.270 0.000 0.383 170 K CB -1.214 31.381 32.500 0.159 0.000 0.607 170 K HN 0.982 nan 8.250 nan 0.000 0.907 171 E N 3.185 123.445 120.200 0.100 0.000 2.223 171 E HA 0.078 4.428 4.350 -0.000 0.000 0.282 171 E C 0.511 177.078 176.600 -0.055 0.000 1.046 171 E CA 0.205 56.563 56.400 -0.070 0.000 0.857 171 E CB 0.172 29.806 29.700 -0.109 0.000 1.055 171 E HN 0.541 nan 8.360 nan 0.000 0.409 172 H N 3.045 122.039 119.070 -0.127 0.000 2.885 172 H HA 0.353 4.909 4.556 -0.000 0.000 0.254 172 H C 0.667 175.893 175.328 -0.170 0.000 1.185 172 H CA 0.021 56.004 56.048 -0.107 0.000 1.029 172 H CB 0.542 30.269 29.762 -0.057 0.000 1.743 172 H HN 0.635 nan 8.280 nan 0.000 0.632 173 G N 2.370 110.922 108.800 -0.414 0.000 2.183 173 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.168 173 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.168 173 G C 0.068 174.735 174.900 -0.389 0.000 1.008 173 G CA 0.229 45.124 45.100 -0.342 0.000 0.677 173 G HN 0.532 nan 8.290 nan 0.000 0.498 174 D N -1.139 118.964 120.400 -0.494 0.000 2.539 174 D HA 0.327 4.967 4.640 -0.000 0.000 0.232 174 D C 1.079 177.210 176.300 -0.281 0.000 1.256 174 D CA -0.516 53.310 54.000 -0.289 0.000 0.810 174 D CB -0.612 40.172 40.800 -0.026 0.000 1.090 174 D HN 0.554 nan 8.370 nan 0.000 0.519 175 F N -0.367 119.373 119.950 -0.350 0.000 3.006 175 F HA -0.276 4.251 4.527 -0.000 0.000 0.289 175 F C -0.630 174.846 175.800 -0.540 0.000 0.772 175 F CA 0.450 58.210 58.000 -0.400 0.000 1.162 175 F CB -2.317 36.454 39.000 -0.381 0.000 1.382 175 F HN 0.114 nan 8.300 nan 0.000 0.406 176 Y N 0.736 120.968 120.300 -0.112 0.000 2.915 176 Y HA 0.360 4.910 4.550 -0.000 0.000 0.350 176 Y C -1.995 173.830 175.900 -0.125 0.000 1.061 176 Y CA -2.674 55.355 58.100 -0.119 0.000 1.179 176 Y CB 0.229 38.527 38.460 -0.271 0.000 1.180 176 Y HN -0.177 nan 8.280 nan 0.000 0.605 177 P HA 0.019 nan 4.420 nan 0.000 0.271 177 P C -0.344 177.031 177.300 0.125 0.000 1.218 177 P CA -0.032 63.070 63.100 0.004 0.000 0.780 177 P CB 1.002 32.724 31.700 0.037 0.000 0.901 178 F N 1.539 121.667 119.950 0.296 0.000 2.440 178 F HA 0.107 4.634 4.527 -0.000 0.000 0.323 178 F C 1.640 177.503 175.800 0.105 0.000 1.192 178 F CA 0.186 58.285 58.000 0.164 0.000 1.252 178 F CB 0.010 39.065 39.000 0.093 0.000 1.214 178 F HN 0.333 nan 8.300 nan 0.000 0.578 179 D N -0.748 119.826 120.400 0.289 0.000 2.593 179 D HA 0.358 4.998 4.640 -0.000 0.000 0.241 179 D C 0.802 177.158 176.300 0.092 0.000 1.257 179 D CA 0.269 54.361 54.000 0.153 0.000 0.828 179 D CB -0.044 40.825 40.800 0.116 0.000 1.049 179 D HN 0.750 nan 8.370 nan 0.000 0.490 180 G N 1.123 109.979 108.800 0.094 0.000 2.593 180 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.237 180 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.237 180 G C -2.631 172.259 174.900 -0.017 0.000 1.312 180 G CA -0.664 44.459 45.100 0.038 0.000 0.896 180 G HN 0.317 nan 8.290 nan 0.000 0.574 181 P HA 0.439 nan 4.420 nan 0.000 0.271 181 P C 0.523 177.796 177.300 -0.045 0.000 1.216 181 P CA 1.130 64.197 63.100 -0.055 0.000 0.776 181 P CB 0.980 32.655 31.700 -0.042 0.000 0.881 182 S N 0.915 116.583 115.700 -0.054 0.000 3.513 182 S HA -0.067 4.403 4.470 -0.000 0.000 0.636 182 S C 1.096 175.635 174.600 -0.102 0.000 2.452 182 S CA 0.914 59.083 58.200 -0.052 0.000 2.644 182 S CB -1.977 61.231 63.200 0.013 0.000 0.331 182 S HN 1.118 nan 8.310 nan 0.000 1.787 183 G N 0.696 109.451 108.800 -0.075 0.000 2.620 183 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.315 183 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.315 183 G C -0.055 174.783 174.900 -0.103 0.000 1.179 183 G CA 0.598 45.662 45.100 -0.060 0.000 0.971 183 G HN 1.411 nan 8.290 nan 0.000 0.544 184 L N 1.975 123.167 121.223 -0.051 0.000 2.361 184 L HA 0.411 4.750 4.340 -0.000 0.000 0.278 184 L C 1.641 178.409 176.870 -0.171 0.000 1.113 184 L CA -0.444 54.377 54.840 -0.030 0.000 0.849 184 L CB 0.937 43.087 42.059 0.153 0.000 1.155 184 L HN 0.458 nan 8.230 nan 0.000 0.452 185 L N 3.210 124.284 121.223 -0.249 0.000 2.357 185 L HA 0.439 4.779 4.340 -0.000 0.000 0.211 185 L C 0.794 177.517 176.870 -0.246 0.000 1.075 185 L CA 0.290 54.917 54.840 -0.355 0.000 0.830 185 L CB -0.007 41.768 42.059 -0.473 0.000 0.996 185 L HN 0.783 nan 8.230 nan 0.000 0.467 186 A N -0.845 121.851 122.820 -0.207 0.000 2.544 186 A HA 0.600 4.920 4.320 -0.000 0.000 0.291 186 A C -1.526 175.974 177.584 -0.140 0.000 1.055 186 A CA -0.612 51.234 52.037 -0.319 0.000 0.651 186 A CB 0.962 19.619 19.000 -0.571 0.000 1.296 186 A HN 0.328 nan 8.150 nan 0.000 0.431 187 H N -1.140 117.872 119.070 -0.097 0.000 3.017 187 H HA 0.874 5.429 4.556 -0.000 0.000 0.346 187 H C -0.731 174.365 175.328 -0.386 0.000 1.286 187 H CA -0.669 55.236 56.048 -0.238 0.000 1.120 187 H CB 1.747 31.329 29.762 -0.299 0.000 1.860 187 H HN 1.623 nan 8.280 nan 0.000 0.542 188 A N 1.589 124.270 122.820 -0.231 0.000 2.515 188 A HA 0.586 4.906 4.320 -0.000 0.000 0.298 188 A C -1.834 175.528 177.584 -0.369 0.000 1.059 188 A CA -0.731 51.185 52.037 -0.202 0.000 0.698 188 A CB 1.439 20.449 19.000 0.016 0.000 1.289 188 A HN 0.424 nan 8.150 nan 0.000 0.404 189 F N 1.588 121.471 119.950 -0.112 0.000 2.399 189 F HA 0.536 5.063 4.527 -0.000 0.000 0.334 189 F C -1.940 173.837 175.800 -0.038 0.000 1.097 189 F CA -1.976 55.959 58.000 -0.108 0.000 1.076 189 F CB 1.200 40.165 39.000 -0.057 0.000 1.162 189 F HN 0.298 nan 8.300 nan 0.000 0.495 190 P HA 0.097 nan 4.420 nan 0.000 0.271 190 P C -2.592 174.664 177.300 -0.074 0.000 1.244 190 P CA -1.011 62.089 63.100 -0.001 0.000 0.793 190 P CB -0.168 31.495 31.700 -0.062 0.000 0.984 191 P HA 0.254 nan 4.420 nan 0.000 0.265 191 P C 0.210 177.077 177.300 -0.721 0.000 1.187 191 P CA 1.081 63.646 63.100 -0.892 0.000 0.766 191 P CB 0.060 31.055 31.700 -1.174 0.000 0.820 192 G N 2.340 110.610 108.800 -0.884 0.000 2.359 192 G HA2 0.272 4.232 3.960 -0.000 0.000 0.293 192 G HA3 0.272 4.232 3.960 -0.000 0.000 0.293 192 G C -3.324 171.490 174.900 -0.142 0.000 1.300 192 G CA -0.824 44.034 45.100 -0.403 0.000 0.888 192 G HN 0.349 nan 8.290 nan 0.000 0.541 193 P HA 0.344 nan 4.420 nan 0.000 0.279 193 P C 0.743 178.024 177.300 -0.031 0.000 1.282 193 P CA 0.302 63.405 63.100 0.005 0.000 0.788 193 P CB 0.640 32.327 31.700 -0.022 0.000 1.139 194 N N -1.364 117.301 118.700 -0.058 0.000 1.424 194 N HA -0.317 4.423 4.740 -0.000 0.000 0.147 194 N C 1.161 176.589 175.510 -0.137 0.000 0.709 194 N CA 1.859 54.799 53.050 -0.184 0.000 1.052 194 N CB -1.909 36.392 38.487 -0.311 0.000 1.281 194 N HN 0.537 nan 8.380 nan 0.000 0.478 195 Y N 1.340 121.540 120.300 -0.166 0.000 2.583 195 Y HA 0.150 4.700 4.550 -0.000 0.000 0.293 195 Y C 1.836 177.597 175.900 -0.232 0.000 1.157 195 Y CA -0.215 57.686 58.100 -0.332 0.000 1.315 195 Y CB -0.159 37.796 38.460 -0.843 0.000 1.021 195 Y HN 0.403 nan 8.280 nan 0.000 0.536 196 G N 0.236 109.068 108.800 0.053 0.000 2.265 196 G HA2 0.278 4.238 3.960 -0.000 0.000 0.240 196 G HA3 0.278 4.238 3.960 -0.000 0.000 0.240 196 G C 1.089 176.183 174.900 0.323 0.000 1.270 196 G CA 0.454 45.628 45.100 0.123 0.000 0.901 196 G HN 0.559 nan 8.290 nan 0.000 0.507 197 G N 2.264 111.296 108.800 0.386 0.000 2.284 197 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.247 197 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.247 197 G C 0.325 175.441 174.900 0.361 0.000 1.012 197 G CA 0.409 45.819 45.100 0.516 0.000 0.618 197 G HN 0.814 nan 8.290 nan 0.000 0.521 198 D N 1.262 121.858 120.400 0.327 0.000 2.399 198 D HA 0.576 5.216 4.640 -0.000 0.000 0.241 198 D C 0.523 176.934 176.300 0.184 0.000 1.133 198 D CA 1.236 55.391 54.000 0.258 0.000 0.890 198 D CB 1.274 42.205 40.800 0.218 0.000 1.201 198 D HN 0.992 nan 8.370 nan 0.000 0.432 199 A N 2.234 125.134 122.820 0.133 0.000 2.359 199 A HA 0.529 4.849 4.320 -0.000 0.000 0.303 199 A C -1.117 176.498 177.584 0.052 0.000 1.066 199 A CA -0.651 51.392 52.037 0.009 0.000 0.730 199 A CB 0.809 19.915 19.000 0.176 0.000 1.211 199 A HN 0.684 nan 8.150 nan 0.000 0.439 200 H N 0.494 119.444 119.070 -0.201 0.000 2.572 200 H HA 0.635 5.191 4.556 -0.000 0.000 0.359 200 H C -1.618 173.390 175.328 -0.533 0.000 1.134 200 H CA -0.588 55.364 56.048 -0.159 0.000 1.187 200 H CB 2.105 31.892 29.762 0.041 0.000 1.597 200 H HN 0.577 nan 8.280 nan 0.000 0.524 201 F N 0.790 120.617 119.950 -0.204 0.000 2.529 201 F HA 0.102 4.629 4.527 -0.000 0.000 0.320 201 F C 0.008 175.567 175.800 -0.402 0.000 1.118 201 F CA -1.001 56.747 58.000 -0.419 0.000 0.915 201 F CB 1.578 40.019 39.000 -0.931 0.000 1.161 201 F HN 0.507 nan 8.300 nan 0.000 0.445 202 D N 2.453 122.465 120.400 -0.647 0.000 2.338 202 D HA -0.008 4.632 4.640 -0.000 0.000 0.255 202 D C 0.401 176.758 176.300 0.095 0.000 1.237 202 D CA 0.361 53.841 54.000 -0.867 0.000 0.883 202 D CB 0.609 40.714 40.800 -1.158 0.000 1.087 202 D HN 0.437 nan 8.370 nan 0.000 0.485 203 D N 2.485 123.018 120.400 0.221 0.000 2.324 203 D HA -0.034 4.605 4.640 -0.000 0.000 0.235 203 D C 0.203 176.583 176.300 0.133 0.000 1.095 203 D CA 0.067 54.279 54.000 0.353 0.000 0.871 203 D CB 0.326 41.315 40.800 0.315 0.000 0.906 203 D HN 0.392 nan 8.370 nan 0.000 0.522 204 D N 0.086 120.505 120.400 0.030 0.000 2.340 204 D HA -0.006 4.634 4.640 -0.000 0.000 0.220 204 D C 0.420 176.648 176.300 -0.121 0.000 1.039 204 D CA 0.292 54.276 54.000 -0.026 0.000 0.866 204 D CB 0.497 41.292 40.800 -0.009 0.000 0.913 204 D HN 0.234 nan 8.370 nan 0.000 0.523 205 E N 0.217 120.277 120.200 -0.234 0.000 2.314 205 E HA 0.229 4.579 4.350 -0.000 0.000 0.262 205 E C 0.023 176.310 176.600 -0.521 0.000 1.093 205 E CA -0.099 56.021 56.400 -0.466 0.000 0.908 205 E CB 0.801 29.949 29.700 -0.920 0.000 1.091 205 E HN -0.181 nan 8.360 nan 0.000 0.425 206 T N 1.794 116.067 114.554 -0.467 0.000 2.738 206 T HA 0.239 4.589 4.350 -0.000 0.000 0.298 206 T C -0.499 173.961 174.700 -0.401 0.000 0.962 206 T CA -0.407 61.493 62.100 -0.334 0.000 0.972 206 T CB -0.089 68.645 68.868 -0.223 0.000 0.928 206 T HN 0.199 nan 8.240 nan 0.000 0.474 207 W N 3.070 124.370 121.300 -0.001 0.000 2.338 207 W HA 0.489 5.149 4.660 -0.000 0.000 0.307 207 W C 1.040 177.542 176.519 -0.028 0.000 1.167 207 W CA -0.641 56.708 57.345 0.007 0.000 1.208 207 W CB 0.988 30.460 29.460 0.021 0.000 1.228 207 W HN 0.679 nan 8.180 nan 0.000 0.499 208 T N -1.485 113.208 114.554 0.232 0.000 2.669 208 T HA 0.510 4.860 4.350 -0.000 0.000 0.283 208 T C -0.047 174.730 174.700 0.129 0.000 1.019 208 T CA -0.955 61.211 62.100 0.110 0.000 1.039 208 T CB 1.550 70.427 68.868 0.014 0.000 1.374 208 T HN 0.084 nan 8.240 nan 0.000 0.523 209 S N 0.720 116.473 115.700 0.087 0.000 2.711 209 S HA 0.553 5.023 4.470 -0.000 0.000 0.247 209 S C 0.064 174.736 174.600 0.120 0.000 1.079 209 S CA -0.295 57.970 58.200 0.108 0.000 1.050 209 S CB -0.392 62.842 63.200 0.057 0.000 0.885 209 S HN 1.068 nan 8.310 nan 0.000 0.498 210 S N 0.238 115.992 115.700 0.090 0.000 2.790 210 S HA 0.439 4.909 4.470 -0.000 0.000 0.292 210 S C 0.953 175.416 174.600 -0.228 0.000 1.197 210 S CA -0.005 58.213 58.200 0.030 0.000 0.851 210 S CB 0.690 63.879 63.200 -0.018 0.000 1.217 210 S HN 0.164 nan 8.310 nan 0.000 0.526 211 S N -0.128 115.327 115.700 -0.409 0.000 2.474 211 S HA 0.089 4.559 4.470 -0.000 0.000 0.235 211 S C 0.542 174.872 174.600 -0.451 0.000 0.997 211 S CA 0.234 57.969 58.200 -0.775 0.000 0.949 211 S CB -0.741 62.188 63.200 -0.451 0.000 0.766 211 S HN 0.639 nan 8.310 nan 0.000 0.517 212 K N 1.964 122.193 120.400 -0.285 0.000 2.448 212 K HA 0.375 4.695 4.320 -0.000 0.000 0.278 212 K C 1.505 177.908 176.600 -0.328 0.000 1.009 212 K CA 0.422 56.559 56.287 -0.251 0.000 0.995 212 K CB 0.051 32.454 32.500 -0.163 0.000 0.917 212 K HN 0.320 nan 8.250 nan 0.000 0.481 213 G N 2.531 111.073 108.800 -0.429 0.000 2.672 213 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.324 213 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.324 213 G C -0.834 173.479 174.900 -0.979 0.000 1.286 213 G CA 0.357 45.067 45.100 -0.652 0.000 1.004 213 G HN 0.585 nan 8.290 nan 0.000 0.548 214 Y N 0.845 120.913 120.300 -0.387 0.000 2.338 214 Y HA 0.502 5.052 4.550 -0.000 0.000 0.333 214 Y C 0.398 176.329 175.900 0.052 0.000 0.968 214 Y CA -1.020 56.845 58.100 -0.391 0.000 1.123 214 Y CB 1.566 39.572 38.460 -0.758 0.000 1.165 214 Y HN 0.543 nan 8.280 nan 0.000 0.452 215 N N 3.678 122.609 118.700 0.386 0.000 2.416 215 N HA -0.043 4.697 4.740 -0.000 0.000 0.265 215 N C 0.830 176.609 175.510 0.449 0.000 1.195 215 N CA 0.199 53.506 53.050 0.428 0.000 0.943 215 N CB 0.865 39.685 38.487 0.555 0.000 1.115 215 N HN 0.858 nan 8.380 nan 0.000 0.481 216 L N 6.509 127.944 121.223 0.354 0.000 2.042 216 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 216 L C 1.906 178.727 176.870 -0.082 0.000 1.076 216 L CA 1.694 56.564 54.840 0.050 0.000 0.749 216 L CB -1.023 40.882 42.059 -0.258 0.000 0.893 216 L HN 0.654 nan 8.230 nan 0.000 0.432 217 F N -0.504 119.369 119.950 -0.127 0.000 2.065 217 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 217 F C 2.121 177.842 175.800 -0.131 0.000 1.112 217 F CA 2.124 60.022 58.000 -0.171 0.000 1.212 217 F CB -0.775 38.134 39.000 -0.152 0.000 0.975 217 F HN 0.167 nan 8.300 nan 0.000 0.476 218 L N 0.218 121.188 121.223 -0.421 0.000 2.056 218 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 218 L C 2.314 179.091 176.870 -0.154 0.000 1.078 218 L CA 1.635 56.195 54.840 -0.466 0.000 0.749 218 L CB -1.009 41.081 42.059 0.052 0.000 0.901 218 L HN 0.127 nan 8.230 nan 0.000 0.433 219 V N -0.211 119.774 119.914 0.119 0.000 2.358 219 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 219 V C 2.758 178.885 176.094 0.056 0.000 1.047 219 V CA 1.428 63.848 62.300 0.200 0.000 1.035 219 V CB -1.325 30.751 31.823 0.422 0.000 0.658 219 V HN 0.560 nan 8.190 nan 0.000 0.452 220 A N 0.162 122.919 122.820 -0.106 0.000 1.902 220 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 220 A C 2.427 179.521 177.584 -0.816 0.000 1.181 220 A CA 2.075 53.809 52.037 -0.505 0.000 0.623 220 A CB -0.753 17.932 19.000 -0.525 0.000 0.818 220 A HN 0.560 nan 8.150 nan 0.000 0.443 221 A N -0.944 121.548 122.820 -0.545 0.000 1.902 221 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 221 A C 1.980 179.614 177.584 0.083 0.000 1.181 221 A CA 2.038 53.887 52.037 -0.314 0.000 0.623 221 A CB -0.890 17.679 19.000 -0.720 0.000 0.818 221 A HN 0.807 nan 8.150 nan 0.000 0.443 222 H N -0.253 118.770 119.070 -0.077 0.000 2.267 222 H HA -0.120 4.436 4.556 -0.000 0.000 0.297 222 H C 1.989 177.281 175.328 -0.060 0.000 1.080 222 H CA 2.020 58.083 56.048 0.026 0.000 1.278 222 H CB 0.051 29.841 29.762 0.046 0.000 1.365 222 H HN 0.360 nan 8.280 nan 0.000 0.489 223 E N 0.278 120.512 120.200 0.057 0.000 2.110 223 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 223 E C 2.327 178.959 176.600 0.053 0.000 0.988 223 E CA 0.950 57.369 56.400 0.032 0.000 0.804 223 E CB -0.439 29.190 29.700 -0.119 0.000 0.745 223 E HN 0.627 nan 8.360 nan 0.000 0.458 224 F N 0.580 120.495 119.950 -0.058 0.000 2.269 224 F HA -0.086 4.441 4.527 -0.000 0.000 0.301 224 F C 2.423 178.033 175.800 -0.315 0.000 1.082 224 F CA 0.252 58.169 58.000 -0.137 0.000 1.360 224 F CB -0.247 38.609 39.000 -0.239 0.000 1.041 224 F HN 0.134 nan 8.300 nan 0.000 0.512 225 G N -0.115 108.554 108.800 -0.218 0.000 2.440 225 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 225 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 225 G C 1.319 175.955 174.900 -0.440 0.000 1.154 225 G CA 0.793 45.483 45.100 -0.684 0.000 0.767 225 G HN 0.326 nan 8.290 nan 0.000 0.552 226 H N 0.961 119.902 119.070 -0.215 0.000 2.353 226 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 226 H C 3.016 178.308 175.328 -0.059 0.000 1.090 226 H CA 1.390 57.333 56.048 -0.175 0.000 1.327 226 H CB -0.556 29.087 29.762 -0.199 0.000 1.383 226 H HN 0.287 nan 8.280 nan 0.000 0.508 227 S N 0.578 116.373 115.700 0.157 0.000 2.419 227 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 227 S C 2.206 177.020 174.600 0.357 0.000 1.019 227 S CA 0.771 59.129 58.200 0.262 0.000 0.982 227 S CB -0.136 63.248 63.200 0.307 0.000 0.789 227 S HN 0.288 nan 8.310 nan 0.000 0.490 228 L N -0.219 121.120 121.223 0.192 0.000 2.585 228 L HA 0.300 4.640 4.340 -0.000 0.000 0.226 228 L C 1.635 178.638 176.870 0.222 0.000 1.113 228 L CA 0.445 55.460 54.840 0.291 0.000 0.876 228 L CB 0.087 42.161 42.059 0.025 0.000 1.072 228 L HN 0.497 nan 8.230 nan 0.000 0.468 229 G N -0.009 108.821 108.800 0.049 0.000 2.183 229 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.168 229 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.168 229 G C 0.027 174.898 174.900 -0.049 0.000 1.008 229 G CA -0.654 44.437 45.100 -0.016 0.000 0.677 229 G HN 0.081 nan 8.290 nan 0.000 0.498 230 L N 1.084 122.252 121.223 -0.093 0.000 2.350 230 L HA 0.561 4.901 4.340 -0.000 0.000 0.275 230 L C 0.531 177.373 176.870 -0.048 0.000 1.099 230 L CA -0.649 54.127 54.840 -0.107 0.000 0.808 230 L CB 1.013 42.951 42.059 -0.202 0.000 1.149 230 L HN 0.121 nan 8.230 nan 0.000 0.442 231 D N -0.242 120.141 120.400 -0.029 0.000 2.529 231 D HA 0.208 4.848 4.640 -0.000 0.000 0.273 231 D C -0.335 175.962 176.300 -0.005 0.000 1.197 231 D CA -0.404 53.584 54.000 -0.019 0.000 1.070 231 D CB 0.624 41.410 40.800 -0.022 0.000 1.134 231 D HN 0.348 nan 8.370 nan 0.000 0.590 232 H N -0.479 118.679 119.070 0.146 0.000 2.848 232 H HA 0.241 4.797 4.556 -0.000 0.000 0.341 232 H C 0.195 175.581 175.328 0.096 0.000 1.060 232 H CA 0.023 56.142 56.048 0.118 0.000 1.444 232 H CB 0.780 30.592 29.762 0.082 0.000 1.446 232 H HN 0.030 nan 8.280 nan 0.000 0.583 233 S N 1.199 117.070 115.700 0.284 0.000 2.632 233 S HA 0.087 4.557 4.470 -0.000 0.000 0.267 233 S C 1.008 175.798 174.600 0.318 0.000 1.276 233 S CA -0.849 57.503 58.200 0.254 0.000 0.998 233 S CB 0.644 63.997 63.200 0.256 0.000 0.953 233 S HN 0.614 nan 8.310 nan 0.000 0.547 234 K N 1.223 121.784 120.400 0.268 0.000 2.367 234 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 234 K C -0.163 176.614 176.600 0.296 0.000 1.027 234 K CA 0.001 56.472 56.287 0.306 0.000 1.075 234 K CB -0.183 32.421 32.500 0.173 0.000 0.845 234 K HN 0.565 nan 8.250 nan 0.000 0.529 235 D N 2.915 123.438 120.400 0.205 0.000 2.338 235 D HA 0.034 4.674 4.640 -0.000 0.000 0.255 235 D C -1.604 174.539 176.300 -0.262 0.000 1.237 235 D CA -2.015 51.991 54.000 0.011 0.000 0.883 235 D CB 1.522 42.340 40.800 0.029 0.000 1.087 235 D HN -0.080 nan 8.370 nan 0.000 0.485 236 P HA -0.032 nan 4.420 nan 0.000 0.225 236 P C 1.050 177.915 177.300 -0.725 0.000 1.148 236 P CA 0.580 62.807 63.100 -1.455 0.000 0.779 236 P CB 0.277 31.453 31.700 -0.874 0.000 0.780 237 G N -0.726 107.864 108.800 -0.349 0.000 3.042 237 G HA2 0.294 4.254 3.960 -0.000 0.000 0.212 237 G HA3 0.294 4.254 3.960 -0.000 0.000 0.212 237 G C 0.626 175.469 174.900 -0.094 0.000 1.166 237 G CA 0.221 45.207 45.100 -0.190 0.000 0.767 237 G HN 0.432 nan 8.290 nan 0.000 0.546 238 A N 0.150 122.955 122.820 -0.025 0.000 2.371 238 A HA 0.503 4.823 4.320 -0.000 0.000 0.257 238 A C 1.403 179.084 177.584 0.161 0.000 1.089 238 A CA -0.499 51.588 52.037 0.083 0.000 0.794 238 A CB 0.673 19.767 19.000 0.157 0.000 1.029 238 A HN 0.310 nan 8.150 nan 0.000 0.488 239 L N 1.917 123.236 121.223 0.159 0.000 2.042 239 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 239 L C 1.769 178.868 176.870 0.381 0.000 1.076 239 L CA 2.022 57.006 54.840 0.239 0.000 0.749 239 L CB -0.391 41.803 42.059 0.225 0.000 0.893 239 L HN 0.674 nan 8.230 nan 0.000 0.432 240 M N -0.961 118.826 119.600 0.311 0.000 2.628 240 M HA 0.058 4.538 4.480 -0.000 0.000 0.232 240 M C 0.169 176.747 176.300 0.464 0.000 1.128 240 M CA -0.389 55.065 55.300 0.256 0.000 1.040 240 M CB -1.499 31.157 32.600 0.095 0.000 1.608 240 M HN 0.092 nan 8.290 nan 0.000 0.507 241 F N 3.774 123.884 119.950 0.268 0.000 2.563 241 F HA 0.121 4.648 4.527 -0.000 0.000 0.363 241 F C -1.252 174.657 175.800 0.182 0.000 1.123 241 F CA -1.613 56.496 58.000 0.181 0.000 1.307 241 F CB 0.593 39.646 39.000 0.088 0.000 1.115 241 F HN 0.026 nan 8.300 nan 0.000 0.592 242 P HA -0.086 nan 4.420 nan 0.000 0.219 242 P C 0.271 177.341 177.300 -0.383 0.000 1.150 242 P CA 1.376 64.053 63.100 -0.704 0.000 0.814 242 P CB 0.186 31.266 31.700 -1.033 0.000 0.787 243 I N 0.023 120.399 120.570 -0.324 0.000 2.352 243 I HA 0.094 4.264 4.170 -0.000 0.000 0.290 243 I C 0.439 176.662 176.117 0.175 0.000 1.036 243 I CA -1.089 60.206 61.300 -0.008 0.000 1.336 243 I CB 0.200 38.260 38.000 0.100 0.000 1.407 243 I HN -0.145 nan 8.210 nan 0.000 0.497 244 Y N 6.579 126.896 120.300 0.028 0.000 2.677 244 Y HA 0.044 4.594 4.550 -0.000 0.000 0.335 244 Y C 0.690 176.690 175.900 0.166 0.000 1.162 244 Y CA 0.242 58.402 58.100 0.099 0.000 1.483 244 Y CB 0.414 38.953 38.460 0.130 0.000 1.209 244 Y HN 0.562 nan 8.280 nan 0.000 0.528 245 T N 4.995 119.481 114.554 -0.115 0.000 3.038 245 T HA 0.218 4.568 4.350 -0.000 0.000 0.344 245 T C -1.209 173.409 174.700 -0.135 0.000 1.054 245 T CA -0.579 61.499 62.100 -0.036 0.000 1.092 245 T CB -0.508 68.382 68.868 0.037 0.000 1.031 245 T HN 0.569 nan 8.240 nan 0.000 0.482 246 Y N 3.586 123.742 120.300 -0.240 0.000 2.442 246 Y HA 0.284 4.834 4.550 -0.000 0.000 0.330 246 Y C 2.049 177.899 175.900 -0.084 0.000 1.129 246 Y CA 0.934 58.929 58.100 -0.175 0.000 1.365 246 Y CB 1.333 39.756 38.460 -0.062 0.000 1.233 246 Y HN 0.879 nan 8.280 nan 0.000 0.529 247 T N 0.099 114.516 114.554 -0.228 0.000 3.051 247 T HA 0.164 4.514 4.350 -0.000 0.000 0.255 247 T C 1.517 176.167 174.700 -0.083 0.000 1.085 247 T CA 0.443 62.457 62.100 -0.144 0.000 1.109 247 T CB -0.132 68.615 68.868 -0.201 0.000 0.921 247 T HN 1.125 nan 8.240 nan 0.000 0.488 248 G N 1.696 110.450 108.800 -0.077 0.000 2.155 248 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 248 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 248 G C 0.001 174.890 174.900 -0.019 0.000 0.983 248 G CA 0.418 45.535 45.100 0.029 0.000 0.676 248 G HN 0.684 nan 8.290 nan 0.000 0.528 249 K N 0.427 120.769 120.400 -0.096 0.000 2.202 249 K HA 0.421 4.741 4.320 -0.000 0.000 0.264 249 K C 1.929 178.507 176.600 -0.037 0.000 1.010 249 K CA 0.268 56.507 56.287 -0.081 0.000 0.940 249 K CB 0.725 33.103 32.500 -0.203 0.000 0.983 249 K HN 0.302 nan 8.250 nan 0.000 0.475 250 S N 1.054 116.786 115.700 0.053 0.000 2.402 250 S HA -0.117 4.352 4.470 -0.000 0.000 0.229 250 S C 0.801 175.469 174.600 0.113 0.000 1.021 250 S CA 0.607 58.859 58.200 0.086 0.000 0.974 250 S CB -0.496 62.764 63.200 0.101 0.000 0.800 250 S HN 0.759 nan 8.310 nan 0.000 0.484 251 H N -0.928 118.144 119.070 0.003 0.000 2.670 251 H HA 0.620 5.176 4.556 -0.000 0.000 0.361 251 H C -1.446 173.917 175.328 0.058 0.000 1.169 251 H CA -1.488 54.575 56.048 0.024 0.000 1.198 251 H CB 0.972 30.735 29.762 0.001 0.000 1.700 251 H HN 0.185 nan 8.280 nan 0.000 0.542 252 F N 2.597 122.490 119.950 -0.095 0.000 2.408 252 F HA 0.448 4.975 4.527 -0.000 0.000 0.344 252 F C -0.535 175.244 175.800 -0.034 0.000 1.112 252 F CA -0.856 57.076 58.000 -0.113 0.000 1.096 252 F CB 1.150 40.188 39.000 0.065 0.000 1.129 252 F HN 0.558 nan 8.300 nan 0.000 0.486 253 M N 7.997 127.096 119.600 -0.834 0.000 2.259 253 M HA 0.346 4.826 4.480 -0.000 0.000 0.304 253 M C -1.782 173.961 176.300 -0.929 0.000 1.019 253 M CA -1.302 53.667 55.300 -0.552 0.000 0.922 253 M CB 1.583 34.060 32.600 -0.206 0.000 1.600 253 M HN 0.680 nan 8.290 nan 0.000 0.433 254 L N 8.307 129.203 121.223 -0.545 0.000 2.500 254 L HA 0.335 4.674 4.340 -0.000 0.000 0.272 254 L C -2.232 174.508 176.870 -0.217 0.000 1.149 254 L CA -0.650 53.989 54.840 -0.336 0.000 0.897 254 L CB 0.077 42.071 42.059 -0.109 0.000 1.178 254 L HN 0.453 nan 8.230 nan 0.000 0.473 255 P HA 0.029 nan 4.420 nan 0.000 0.268 255 P C 0.095 177.378 177.300 -0.029 0.000 1.208 255 P CA -0.060 62.976 63.100 -0.106 0.000 0.777 255 P CB 0.586 32.237 31.700 -0.082 0.000 0.875 256 D N 0.871 121.262 120.400 -0.015 0.000 2.158 256 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 256 D C 1.395 177.723 176.300 0.046 0.000 0.995 256 D CA 1.632 55.642 54.000 0.018 0.000 0.846 256 D CB -0.334 40.472 40.800 0.011 0.000 0.941 256 D HN 0.471 nan 8.370 nan 0.000 0.456 257 D N -0.379 120.047 120.400 0.044 0.000 2.116 257 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 257 D C 1.482 177.849 176.300 0.113 0.000 0.998 257 D CA 1.557 55.599 54.000 0.070 0.000 0.836 257 D CB -0.019 40.820 40.800 0.065 0.000 0.951 257 D HN 0.262 nan 8.370 nan 0.000 0.449 258 D N -0.383 120.098 120.400 0.136 0.000 2.149 258 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 258 D C 2.341 178.810 176.300 0.282 0.000 0.972 258 D CA 0.546 54.690 54.000 0.240 0.000 0.835 258 D CB 0.006 40.962 40.800 0.259 0.000 0.966 258 D HN 0.203 nan 8.370 nan 0.000 0.476 259 V N 1.922 121.945 119.914 0.182 0.000 2.255 259 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 259 V C 2.595 178.792 176.094 0.173 0.000 1.051 259 V CA 1.557 63.965 62.300 0.180 0.000 1.018 259 V CB -0.514 31.372 31.823 0.105 0.000 0.641 259 V HN 0.118 nan 8.190 nan 0.000 0.445 260 Q N 0.387 120.263 119.800 0.126 0.000 2.096 260 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 260 Q C 2.406 178.472 176.000 0.110 0.000 0.982 260 Q CA 1.961 57.825 55.803 0.102 0.000 0.850 260 Q CB -1.147 27.636 28.738 0.074 0.000 0.901 260 Q HN 0.686 nan 8.270 nan 0.000 0.422 261 G N 1.073 109.950 108.800 0.128 0.000 2.480 261 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 261 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 261 G C 1.502 176.474 174.900 0.120 0.000 1.200 261 G CA 0.831 45.998 45.100 0.111 0.000 0.782 261 G HN 0.350 nan 8.290 nan 0.000 0.554 262 I N 0.563 121.256 120.570 0.205 0.000 2.315 262 I HA -0.062 4.108 4.170 -0.000 0.000 0.248 262 I C 2.835 179.111 176.117 0.264 0.000 1.117 262 I CA 1.223 62.674 61.300 0.252 0.000 1.404 262 I CB -0.175 38.066 38.000 0.402 0.000 1.071 262 I HN 0.247 nan 8.210 nan 0.000 0.419 263 Q N -0.503 119.426 119.800 0.214 0.000 2.224 263 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 263 Q C 2.305 178.363 176.000 0.096 0.000 0.970 263 Q CA 1.596 57.501 55.803 0.170 0.000 0.865 263 Q CB -0.225 28.598 28.738 0.142 0.000 0.922 263 Q HN 0.672 nan 8.270 nan 0.000 0.445 264 S N 0.187 115.925 115.700 0.063 0.000 2.419 264 S HA -0.099 4.370 4.470 -0.000 0.000 0.233 264 S C 1.807 176.373 174.600 -0.056 0.000 1.016 264 S CA 0.762 58.968 58.200 0.010 0.000 0.974 264 S CB -0.209 62.996 63.200 0.009 0.000 0.786 264 S HN 0.284 nan 8.310 nan 0.000 0.492 265 L N -1.556 119.603 121.223 -0.107 0.000 2.145 265 L HA 0.209 4.549 4.340 -0.000 0.000 0.201 265 L C 1.604 178.161 176.870 -0.522 0.000 1.075 265 L CA 0.924 55.537 54.840 -0.378 0.000 0.773 265 L CB -0.248 41.480 42.059 -0.552 0.000 0.936 265 L HN 0.293 nan 8.230 nan 0.000 0.451 266 Y N -0.243 120.091 120.300 0.058 0.000 2.557 266 Y HA 0.446 4.996 4.550 -0.000 0.000 0.247 266 Y C 1.272 177.208 175.900 0.060 0.000 1.164 266 Y CA -0.063 58.075 58.100 0.064 0.000 1.218 266 Y CB 0.100 38.610 38.460 0.083 0.000 1.210 266 Y HN 0.167 nan 8.280 nan 0.000 0.529 267 G N 0.000 108.884 108.800 0.140 0.000 5.446 267 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 267 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 267 G CA 0.000 45.167 45.100 0.112 0.000 0.502 267 G HN 0.000 nan 8.290 nan 0.000 0.925