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 3elm_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 0.000 175.842 175.900 -0.096 0.000 1.272 104 Y CA 0.000 58.055 58.100 -0.075 0.000 1.940 104 Y CB 0.000 38.418 38.460 -0.070 0.000 1.050 105 N N 0.523 119.315 118.700 0.153 0.000 2.264 105 N HA 0.664 5.404 4.740 0.000 0.000 0.288 105 N C -1.148 174.323 175.510 -0.067 0.000 1.094 105 N CA -0.361 52.690 53.050 0.002 0.000 0.817 105 N CB 3.163 41.575 38.487 -0.124 0.000 1.604 105 N HN 0.794 nan 8.380 nan 0.000 0.473 106 V N -1.579 118.282 119.914 -0.089 0.000 3.302 106 V HA 0.697 4.817 4.120 0.000 0.000 0.304 106 V C -0.575 175.313 176.094 -0.344 0.000 1.209 106 V CA -0.614 61.563 62.300 -0.205 0.000 1.032 106 V CB 0.755 32.570 31.823 -0.014 0.000 1.219 106 V HN 0.404 nan 8.190 nan 0.000 0.469 107 F N 2.664 122.623 119.950 0.015 0.000 2.300 107 F HA 0.548 5.075 4.527 0.000 0.000 0.364 107 F C -1.821 173.973 175.800 -0.009 0.000 1.090 107 F CA -2.254 55.745 58.000 -0.001 0.000 1.200 107 F CB 0.111 39.105 39.000 -0.009 0.000 1.493 107 F HN 0.402 nan 8.300 nan 0.000 0.518 108 P HA 0.196 nan 4.420 nan 0.000 0.268 108 P C -0.530 176.796 177.300 0.043 0.000 1.205 108 P CA -0.308 62.824 63.100 0.055 0.000 0.771 108 P CB 1.035 32.746 31.700 0.018 0.000 0.858 109 R N 0.876 121.383 120.500 0.011 0.000 2.474 109 R HA 0.385 4.725 4.340 0.000 0.000 0.295 109 R C 0.023 176.285 176.300 -0.062 0.000 0.980 109 R CA -0.631 55.455 56.100 -0.024 0.000 0.934 109 R CB 0.814 31.096 30.300 -0.030 0.000 1.101 109 R HN 0.381 nan 8.270 nan 0.000 0.469 110 T N 4.193 118.685 114.554 -0.104 0.000 2.743 110 T HA 0.099 4.449 4.350 0.000 0.000 0.290 110 T C 1.690 176.287 174.700 -0.171 0.000 0.908 110 T CA -0.078 61.928 62.100 -0.157 0.000 1.092 110 T CB 0.191 68.911 68.868 -0.247 0.000 0.882 110 T HN 0.397 nan 8.240 nan 0.000 0.531 111 L N 2.444 123.584 121.223 -0.137 0.000 2.201 111 L HA 0.050 4.390 4.340 0.000 0.000 0.212 111 L C 1.273 178.042 176.870 -0.168 0.000 1.105 111 L CA 1.070 55.831 54.840 -0.132 0.000 0.775 111 L CB -0.293 41.701 42.059 -0.109 0.000 0.913 111 L HN 0.636 nan 8.230 nan 0.000 0.440 112 K N -2.401 117.880 120.400 -0.198 0.000 2.607 112 K HA 0.214 4.534 4.320 0.000 0.000 0.287 112 K C -1.891 174.640 176.600 -0.115 0.000 0.996 112 K CA -0.914 55.267 56.287 -0.176 0.000 0.876 112 K CB 0.419 32.684 32.500 -0.392 0.000 1.496 112 K HN -0.245 nan 8.250 nan 0.000 0.415 113 W N 1.846 123.271 121.300 0.208 0.000 2.251 113 W HA 0.086 4.746 4.660 0.001 0.000 0.327 113 W C 1.377 177.977 176.519 0.134 0.000 1.361 113 W CA 0.305 57.749 57.345 0.166 0.000 1.234 113 W CB 1.128 30.689 29.460 0.168 0.000 1.212 113 W HN 0.809 nan 8.180 nan 0.000 0.557 114 S N 1.457 117.306 115.700 0.249 0.000 2.607 114 S HA -0.005 4.465 4.470 0.000 0.000 0.224 114 S C 0.270 174.965 174.600 0.159 0.000 0.969 114 S CA 0.033 58.325 58.200 0.153 0.000 0.927 114 S CB -0.430 62.821 63.200 0.084 0.000 0.772 114 S HN 0.510 nan 8.310 nan 0.000 0.533 115 K N -0.471 120.053 120.400 0.206 0.000 2.385 115 K HA 0.521 4.842 4.320 0.000 0.000 0.248 115 K C 0.025 176.675 176.600 0.083 0.000 0.955 115 K CA -1.069 55.285 56.287 0.112 0.000 0.816 115 K CB 1.112 33.654 32.500 0.072 0.000 1.250 115 K HN -0.160 nan 8.250 nan 0.000 0.434 116 M N 0.533 120.134 119.600 0.003 0.000 2.510 116 M HA 0.103 4.583 4.480 0.000 0.000 0.256 116 M C -0.312 175.844 176.300 -0.241 0.000 1.132 116 M CA 0.358 55.607 55.300 -0.086 0.000 1.105 116 M CB -0.684 31.890 32.600 -0.044 0.000 1.375 116 M HN 0.542 nan 8.290 nan 0.000 0.477 117 N N 1.863 120.442 118.700 -0.201 0.000 2.485 117 N HA 0.428 5.168 4.740 0.000 0.000 0.243 117 N C -0.855 174.466 175.510 -0.315 0.000 0.987 117 N CA 0.008 52.900 53.050 -0.263 0.000 0.940 117 N CB 1.755 40.147 38.487 -0.158 0.000 1.122 117 N HN 0.206 nan 8.380 nan 0.000 0.509 118 L N 1.035 121.960 121.223 -0.497 0.000 2.334 118 L HA 0.552 4.892 4.340 0.000 0.000 0.270 118 L C 0.872 177.556 176.870 -0.310 0.000 1.018 118 L CA -0.789 53.763 54.840 -0.480 0.000 0.811 118 L CB 1.784 43.428 42.059 -0.691 0.000 1.271 118 L HN 0.403 nan 8.230 nan 0.000 0.443 119 T N -1.703 112.700 114.554 -0.251 0.000 2.912 119 T HA 0.688 5.038 4.350 0.000 0.000 0.288 119 T C -0.870 173.754 174.700 -0.128 0.000 1.030 119 T CA -0.652 61.339 62.100 -0.181 0.000 1.020 119 T CB 1.763 70.531 68.868 -0.166 0.000 1.056 119 T HN 0.530 nan 8.240 nan 0.000 0.480 120 Y N -0.611 119.523 120.300 -0.278 0.000 2.588 120 Y HA 0.842 5.392 4.550 0.001 0.000 0.343 120 Y C -0.734 175.064 175.900 -0.171 0.000 1.065 120 Y CA -1.541 56.405 58.100 -0.257 0.000 1.038 120 Y CB 1.820 40.041 38.460 -0.399 0.000 1.297 120 Y HN 0.988 nan 8.280 nan 0.000 0.467 121 R N 2.769 123.279 120.500 0.016 0.000 2.564 121 R HA 0.601 4.941 4.340 0.000 0.000 0.284 121 R C -2.113 174.204 176.300 0.029 0.000 1.031 121 R CA -0.730 55.329 56.100 -0.068 0.000 0.904 121 R CB 1.559 31.822 30.300 -0.061 0.000 1.199 121 R HN 0.947 nan 8.270 nan 0.000 0.443 122 I N 5.740 126.322 120.570 0.020 0.000 2.281 122 I HA 0.106 4.276 4.170 0.000 0.000 0.293 122 I C 1.206 177.334 176.117 0.019 0.000 1.085 122 I CA -0.438 60.855 61.300 -0.012 0.000 1.257 122 I CB 1.614 39.596 38.000 -0.030 0.000 1.430 122 I HN 0.535 nan 8.210 nan 0.000 0.489 123 V N 5.512 125.447 119.914 0.034 0.000 2.358 123 V HA -0.168 3.953 4.120 0.000 0.000 0.246 123 V C 0.661 176.848 176.094 0.154 0.000 1.047 123 V CA 1.554 63.906 62.300 0.087 0.000 1.035 123 V CB -1.026 30.837 31.823 0.067 0.000 0.658 123 V HN 0.993 nan 8.190 nan 0.000 0.452 124 N N -2.405 116.389 118.700 0.157 0.000 3.039 124 N HA 0.391 5.131 4.740 0.000 0.000 0.257 124 N C -1.547 174.084 175.510 0.201 0.000 1.497 124 N CA -0.897 52.315 53.050 0.271 0.000 0.861 124 N CB 1.165 39.797 38.487 0.240 0.000 1.479 124 N HN 0.010 nan 8.380 nan 0.000 0.547 125 Y N -1.469 118.870 120.300 0.065 0.000 2.545 125 Y HA 0.584 5.134 4.550 0.001 0.000 0.348 125 Y C 0.568 176.109 175.900 -0.600 0.000 1.002 125 Y CA -0.841 57.104 58.100 -0.258 0.000 1.039 125 Y CB 2.240 40.464 38.460 -0.393 0.000 1.271 125 Y HN 0.665 nan 8.280 nan 0.000 0.467 126 T N 2.366 116.271 114.554 -1.081 0.000 2.899 126 T HA 0.213 4.563 4.350 0.000 0.000 0.295 126 T C -1.881 172.616 174.700 -0.338 0.000 1.033 126 T CA -1.644 59.969 62.100 -0.811 0.000 1.084 126 T CB 0.778 69.075 68.868 -0.952 0.000 0.979 126 T HN 0.431 nan 8.240 nan 0.000 0.532 127 P HA 0.085 nan 4.420 nan 0.000 0.229 127 P C 0.667 177.917 177.300 -0.085 0.000 1.160 127 P CA 0.425 63.465 63.100 -0.100 0.000 0.777 127 P CB 0.189 31.860 31.700 -0.050 0.000 0.814 128 D N -1.191 119.163 120.400 -0.077 0.000 2.312 128 D HA 0.015 4.655 4.640 0.000 0.000 0.211 128 D C 0.936 177.210 176.300 -0.044 0.000 0.964 128 D CA 1.116 55.094 54.000 -0.038 0.000 0.877 128 D CB -0.009 40.804 40.800 0.022 0.000 0.924 128 D HN 0.261 nan 8.370 nan 0.000 0.515 129 M N -0.865 118.688 119.600 -0.078 0.000 2.667 129 M HA 0.216 4.696 4.480 0.000 0.000 0.286 129 M C -0.079 176.176 176.300 -0.075 0.000 1.270 129 M CA -0.802 54.460 55.300 -0.064 0.000 0.826 129 M CB 2.535 35.097 32.600 -0.064 0.000 1.743 129 M HN -0.270 nan 8.290 nan 0.000 0.460 130 T N -3.226 111.307 114.554 -0.035 0.000 2.828 130 T HA 0.229 4.580 4.350 0.000 0.000 0.290 130 T C 0.705 175.407 174.700 0.003 0.000 1.019 130 T CA -0.052 62.044 62.100 -0.005 0.000 1.031 130 T CB 0.516 69.403 68.868 0.030 0.000 1.001 130 T HN 0.653 nan 8.240 nan 0.000 0.531 131 H N 0.364 119.391 119.070 -0.072 0.000 2.319 131 H HA -0.036 4.520 4.556 0.000 0.000 0.299 131 H C 2.650 178.036 175.328 0.097 0.000 1.092 131 H CA 2.222 58.211 56.048 -0.098 0.000 1.302 131 H CB -0.480 29.056 29.762 -0.376 0.000 1.373 131 H HN 0.682 nan 8.280 nan 0.000 0.497 132 S N 0.040 115.840 115.700 0.167 0.000 2.359 132 S HA -0.206 4.264 4.470 0.000 0.000 0.224 132 S C 1.950 176.604 174.600 0.091 0.000 1.035 132 S CA 1.564 59.838 58.200 0.123 0.000 1.018 132 S CB -0.119 63.124 63.200 0.073 0.000 0.876 132 S HN 0.510 nan 8.310 nan 0.000 0.448 133 E N -0.068 120.163 120.200 0.051 0.000 2.077 133 E HA -0.099 4.251 4.350 0.000 0.000 0.193 133 E C 2.143 178.720 176.600 -0.039 0.000 0.989 133 E CA 1.380 57.781 56.400 0.002 0.000 0.800 133 E CB -0.189 29.500 29.700 -0.017 0.000 0.746 133 E HN 0.368 nan 8.360 nan 0.000 0.452 134 V N 1.416 121.319 119.914 -0.018 0.000 2.295 134 V HA -0.261 3.859 4.120 0.000 0.000 0.246 134 V C 1.993 178.025 176.094 -0.104 0.000 1.049 134 V CA 1.963 64.172 62.300 -0.152 0.000 1.024 134 V CB -0.434 31.398 31.823 0.015 0.000 0.648 134 V HN 0.227 nan 8.190 nan 0.000 0.447 135 E N -0.069 120.239 120.200 0.179 0.000 2.085 135 E HA -0.286 4.064 4.350 0.000 0.000 0.194 135 E C 2.253 178.970 176.600 0.195 0.000 0.994 135 E CA 1.595 58.161 56.400 0.276 0.000 0.801 135 E CB -0.181 29.706 29.700 0.311 0.000 0.743 135 E HN 0.536 nan 8.360 nan 0.000 0.453 136 K N 0.626 121.085 120.400 0.099 0.000 2.097 136 K HA -0.098 4.223 4.320 0.000 0.000 0.205 136 K C 2.098 178.716 176.600 0.029 0.000 1.050 136 K CA 1.098 57.425 56.287 0.066 0.000 0.938 136 K CB -0.073 32.440 32.500 0.021 0.000 0.718 136 K HN 0.101 nan 8.250 nan 0.000 0.442 137 A N 0.557 123.340 122.820 -0.061 0.000 1.902 137 A HA -0.114 4.206 4.320 0.000 0.000 0.217 137 A C 1.860 179.453 177.584 0.016 0.000 1.181 137 A CA 1.257 53.245 52.037 -0.082 0.000 0.623 137 A CB -0.714 18.121 19.000 -0.275 0.000 0.818 137 A HN 0.339 nan 8.150 nan 0.000 0.443 138 F N 0.139 120.110 119.950 0.036 0.000 2.146 138 F HA -0.032 4.495 4.527 0.000 0.000 0.298 138 F C 2.206 178.058 175.800 0.087 0.000 1.096 138 F CA 1.262 59.267 58.000 0.008 0.000 1.275 138 F CB -0.560 38.458 39.000 0.031 0.000 1.008 138 F HN 0.238 nan 8.300 nan 0.000 0.480 139 K N 0.867 121.480 120.400 0.355 0.000 2.063 139 K HA -0.241 4.079 4.320 0.000 0.000 0.208 139 K C 2.279 179.035 176.600 0.261 0.000 1.048 139 K CA 1.657 58.144 56.287 0.334 0.000 0.928 139 K CB -0.184 32.483 32.500 0.278 0.000 0.713 139 K HN 0.150 nan 8.250 nan 0.000 0.442 140 K N -0.009 120.506 120.400 0.191 0.000 2.057 140 K HA -0.112 4.209 4.320 0.000 0.000 0.207 140 K C 1.974 178.764 176.600 0.318 0.000 1.049 140 K CA 1.150 57.523 56.287 0.143 0.000 0.931 140 K CB -0.152 32.283 32.500 -0.107 0.000 0.714 140 K HN 0.242 nan 8.250 nan 0.000 0.440 141 A N 0.508 123.548 122.820 0.367 0.000 1.902 141 A HA -0.129 4.191 4.320 0.000 0.000 0.217 141 A C 1.859 179.534 177.584 0.152 0.000 1.181 141 A CA 1.242 53.387 52.037 0.179 0.000 0.623 141 A CB -0.702 18.261 19.000 -0.062 0.000 0.818 141 A HN 0.327 nan 8.150 nan 0.000 0.443 142 F N 0.067 120.111 119.950 0.156 0.000 2.186 142 F HA -0.051 4.476 4.527 0.000 0.000 0.299 142 F C 2.210 178.034 175.800 0.040 0.000 1.090 142 F CA 1.607 59.474 58.000 -0.222 0.000 1.307 142 F CB -0.229 38.307 39.000 -0.773 0.000 1.019 142 F HN 0.219 nan 8.300 nan 0.000 0.489 143 K N 0.398 120.974 120.400 0.294 0.000 2.211 143 K HA -0.114 4.207 4.320 0.000 0.000 0.203 143 K C 2.013 178.730 176.600 0.195 0.000 1.050 143 K CA 0.907 57.349 56.287 0.259 0.000 0.945 143 K CB -0.185 32.436 32.500 0.201 0.000 0.732 143 K HN 0.095 nan 8.250 nan 0.000 0.451 144 V N 0.420 120.400 119.914 0.110 0.000 2.324 144 V HA -0.268 3.852 4.120 0.000 0.000 0.250 144 V C 1.651 177.659 176.094 -0.143 0.000 1.060 144 V CA 2.168 64.421 62.300 -0.079 0.000 1.042 144 V CB -0.488 31.125 31.823 -0.350 0.000 0.650 144 V HN 0.488 nan 8.190 nan 0.000 0.450 145 W N -0.054 121.382 121.300 0.226 0.000 2.539 145 W HA -0.042 4.618 4.660 0.000 0.000 0.281 145 W C 2.819 179.484 176.519 0.243 0.000 1.220 145 W CA 0.861 58.344 57.345 0.230 0.000 1.332 145 W CB -0.604 29.000 29.460 0.241 0.000 1.095 145 W HN 0.276 nan 8.180 nan 0.000 0.571 146 S N -0.335 115.684 115.700 0.532 0.000 2.423 146 S HA -0.169 4.301 4.470 0.000 0.000 0.231 146 S C 1.287 176.025 174.600 0.229 0.000 1.014 146 S CA 1.426 59.848 58.200 0.371 0.000 0.965 146 S CB -0.496 62.956 63.200 0.419 0.000 0.785 146 S HN 0.075 nan 8.310 nan 0.000 0.495 147 D N 1.670 122.196 120.400 0.210 0.000 2.219 147 D HA -0.037 4.603 4.640 0.000 0.000 0.205 147 D C 1.672 178.051 176.300 0.131 0.000 0.970 147 D CA 1.375 55.462 54.000 0.144 0.000 0.851 147 D CB -0.028 40.843 40.800 0.118 0.000 0.943 147 D HN 0.579 nan 8.370 nan 0.000 0.488 148 V N -2.357 117.655 119.914 0.164 0.000 3.214 148 V HA 0.378 4.498 4.120 0.000 0.000 0.330 148 V C 0.308 176.508 176.094 0.178 0.000 1.403 148 V CA 0.205 62.598 62.300 0.156 0.000 1.143 148 V CB -0.075 31.842 31.823 0.157 0.000 1.098 148 V HN 0.066 nan 8.190 nan 0.000 0.463 149 T N -3.908 110.748 114.554 0.170 0.000 2.754 149 T HA 0.605 4.955 4.350 0.000 0.000 0.296 149 T C -2.920 171.836 174.700 0.094 0.000 1.205 149 T CA -1.096 61.096 62.100 0.153 0.000 1.009 149 T CB 1.504 70.469 68.868 0.162 0.000 1.368 149 T HN -0.041 nan 8.240 nan 0.000 0.509 150 P HA 0.339 nan 4.420 nan 0.000 0.249 150 P C 0.034 177.304 177.300 -0.049 0.000 1.229 150 P CA -0.119 62.999 63.100 0.030 0.000 0.788 150 P CB -0.080 31.654 31.700 0.057 0.000 1.072 151 L N 0.121 121.279 121.223 -0.109 0.000 2.461 151 L HA 0.091 4.431 4.340 0.000 0.000 0.272 151 L C 0.384 177.049 176.870 -0.341 0.000 1.197 151 L CA 0.482 55.131 54.840 -0.319 0.000 0.836 151 L CB 0.092 41.896 42.059 -0.424 0.000 1.105 151 L HN -0.022 nan 8.230 nan 0.000 0.477 152 N N 1.381 119.732 118.700 -0.581 0.000 2.264 152 N HA 0.596 5.336 4.740 0.000 0.000 0.288 152 N C -1.579 173.476 175.510 -0.758 0.000 1.094 152 N CA -0.531 52.263 53.050 -0.427 0.000 0.817 152 N CB 1.853 40.215 38.487 -0.208 0.000 1.604 152 N HN 0.198 nan 8.380 nan 0.000 0.473 153 F N 0.155 120.018 119.950 -0.145 0.000 2.520 153 F HA 0.579 5.106 4.527 0.000 0.000 0.322 153 F C 0.169 175.894 175.800 -0.125 0.000 1.103 153 F CA -0.565 57.290 58.000 -0.241 0.000 0.926 153 F CB 2.310 41.004 39.000 -0.510 0.000 1.154 153 F HN 0.159 nan 8.300 nan 0.000 0.453 154 T N 2.601 117.146 114.554 -0.015 0.000 2.848 154 T HA 0.370 4.721 4.350 0.000 0.000 0.285 154 T C -0.636 173.841 174.700 -0.372 0.000 0.995 154 T CA -0.760 61.271 62.100 -0.115 0.000 0.970 154 T CB 1.520 70.315 68.868 -0.122 0.000 0.976 154 T HN 0.527 nan 8.240 nan 0.000 0.441 155 R N 3.657 123.837 120.500 -0.534 0.000 2.265 155 R HA 0.558 4.899 4.340 0.000 0.000 0.314 155 R C -0.926 175.088 176.300 -0.477 0.000 1.053 155 R CA -0.442 55.085 56.100 -0.955 0.000 0.931 155 R CB 0.333 30.125 30.300 -0.848 0.000 1.024 155 R HN 0.555 nan 8.270 nan 0.000 0.457 156 L N 3.856 124.812 121.223 -0.444 0.000 2.331 156 L HA 0.349 4.689 4.340 0.000 0.000 0.275 156 L C 0.236 176.978 176.870 -0.212 0.000 1.022 156 L CA -0.815 53.913 54.840 -0.187 0.000 0.812 156 L CB 1.883 43.865 42.059 -0.129 0.000 1.257 156 L HN 0.816 nan 8.230 nan 0.000 0.435 157 H N -1.305 117.729 119.070 -0.061 0.000 2.648 157 H HA 0.242 4.799 4.556 0.001 0.000 0.265 157 H C -0.739 174.595 175.328 0.010 0.000 0.961 157 H CA 0.037 56.080 56.048 -0.007 0.000 1.185 157 H CB 0.520 30.286 29.762 0.007 0.000 1.449 157 H HN 0.460 nan 8.280 nan 0.000 0.523 158 D N -1.078 119.381 120.400 0.098 0.000 2.570 158 D HA 0.429 5.069 4.640 0.000 0.000 0.244 158 D C 0.609 176.925 176.300 0.026 0.000 1.178 158 D CA 0.222 54.259 54.000 0.061 0.000 0.881 158 D CB 2.661 43.494 40.800 0.055 0.000 1.453 158 D HN 0.349 nan 8.370 nan 0.000 0.447 159 G N 0.086 108.899 108.800 0.021 0.000 2.698 159 G HA2 -0.186 3.775 3.960 0.000 0.000 0.233 159 G HA3 -0.186 3.775 3.960 0.000 0.000 0.233 159 G C -0.643 174.256 174.900 -0.001 0.000 1.352 159 G CA -0.674 44.432 45.100 0.009 0.000 0.879 159 G HN 0.442 nan 8.290 nan 0.000 0.567 160 I N 1.425 121.992 120.570 -0.005 0.000 2.365 160 I HA 0.654 4.824 4.170 0.000 0.000 0.291 160 I C 1.016 177.120 176.117 -0.022 0.000 1.004 160 I CA -0.036 61.258 61.300 -0.010 0.000 1.311 160 I CB 0.337 38.337 38.000 -0.001 0.000 1.401 160 I HN 1.193 nan 8.210 nan 0.000 0.491 161 A N 5.008 127.809 122.820 -0.031 0.000 2.350 161 A HA 0.498 4.818 4.320 0.000 0.000 0.318 161 A C 0.735 178.293 177.584 -0.042 0.000 1.132 161 A CA -0.553 51.451 52.037 -0.055 0.000 0.811 161 A CB 1.037 19.991 19.000 -0.076 0.000 1.313 161 A HN 0.714 nan 8.150 nan 0.000 0.454 162 D N 0.061 120.406 120.400 -0.092 0.000 2.097 162 D HA -0.075 4.565 4.640 0.000 0.000 0.195 162 D C 0.224 176.495 176.300 -0.047 0.000 0.989 162 D CA 1.787 55.720 54.000 -0.111 0.000 0.827 162 D CB 0.024 40.556 40.800 -0.448 0.000 0.966 162 D HN 0.484 nan 8.370 nan 0.000 0.456 163 I N 1.973 122.495 120.570 -0.080 0.000 2.371 163 I HA 0.091 4.261 4.170 0.000 0.000 0.282 163 I C -0.171 175.971 176.117 0.043 0.000 1.031 163 I CA -0.379 60.926 61.300 0.008 0.000 1.180 163 I CB 1.067 39.042 38.000 -0.042 0.000 1.336 163 I HN -0.269 nan 8.210 nan 0.000 0.467 164 M N 7.147 126.776 119.600 0.049 0.000 2.120 164 M HA 0.445 4.925 4.480 0.000 0.000 0.354 164 M C -0.338 176.013 176.300 0.084 0.000 1.287 164 M CA -0.137 55.189 55.300 0.043 0.000 1.103 164 M CB 0.905 33.507 32.600 0.004 0.000 1.623 164 M HN 0.372 nan 8.290 nan 0.000 0.471 165 I N 2.857 123.452 120.570 0.042 0.000 2.404 165 I HA 0.487 4.657 4.170 0.000 0.000 0.293 165 I C 0.104 176.216 176.117 -0.009 0.000 0.992 165 I CA -0.265 61.031 61.300 -0.006 0.000 1.149 165 I CB 1.805 39.641 38.000 -0.273 0.000 1.315 165 I HN 0.775 nan 8.210 nan 0.000 0.446 166 S N 4.604 120.323 115.700 0.032 0.000 2.596 166 S HA 0.686 5.157 4.470 0.000 0.000 0.270 166 S C -1.159 173.396 174.600 -0.076 0.000 1.155 166 S CA -0.863 57.346 58.200 0.015 0.000 0.827 166 S CB 1.531 64.760 63.200 0.049 0.000 1.130 166 S HN 0.271 nan 8.310 nan 0.000 0.467 167 F N 0.448 120.446 119.950 0.081 0.000 2.469 167 F HA 0.868 5.396 4.527 0.001 0.000 0.332 167 F C 1.011 176.845 175.800 0.057 0.000 1.103 167 F CA 0.175 58.221 58.000 0.077 0.000 0.979 167 F CB 2.326 41.346 39.000 0.032 0.000 1.137 167 F HN 1.137 nan 8.300 nan 0.000 0.463 168 G N 1.849 110.781 108.800 0.220 0.000 2.608 168 G HA2 0.696 4.656 3.960 0.000 0.000 0.291 168 G HA3 0.696 4.656 3.960 0.000 0.000 0.291 168 G C -1.846 173.190 174.900 0.228 0.000 1.425 168 G CA -0.851 44.350 45.100 0.169 0.000 0.787 168 G HN 0.782 nan 8.290 nan 0.000 0.484 169 I N -3.216 117.507 120.570 0.255 0.000 2.934 169 I HA 0.721 4.891 4.170 0.000 0.000 0.306 169 I C 0.377 176.695 176.117 0.336 0.000 1.110 169 I CA -1.108 60.368 61.300 0.293 0.000 1.019 169 I CB 2.341 40.450 38.000 0.182 0.000 1.227 169 I HN 0.599 nan 8.210 nan 0.000 0.434 170 K N 1.417 122.023 120.400 0.344 0.000 1.931 170 K HA -0.295 4.025 4.320 0.000 0.000 0.126 170 K C 0.134 176.893 176.600 0.265 0.000 1.372 170 K CA 1.652 58.098 56.287 0.264 0.000 0.483 170 K CB -1.207 31.391 32.500 0.162 0.000 0.562 170 K HN 0.992 nan 8.250 nan 0.000 0.923 171 E N 3.255 123.526 120.200 0.118 0.000 2.180 171 E HA 0.047 4.397 4.350 0.000 0.000 0.283 171 E C 0.566 177.152 176.600 -0.024 0.000 1.061 171 E CA 0.217 56.593 56.400 -0.040 0.000 0.861 171 E CB 0.122 29.761 29.700 -0.101 0.000 1.056 171 E HN 0.538 nan 8.360 nan 0.000 0.407 172 H N 3.258 122.283 119.070 -0.074 0.000 2.767 172 H HA 0.368 4.924 4.556 0.000 0.000 0.260 172 H C 0.720 176.005 175.328 -0.072 0.000 1.172 172 H CA 0.027 56.046 56.048 -0.048 0.000 1.048 172 H CB 0.538 30.301 29.762 0.003 0.000 1.697 172 H HN 0.643 nan 8.280 nan 0.000 0.606 173 G N 2.275 110.872 108.800 -0.339 0.000 2.205 173 G HA2 -0.253 3.707 3.960 0.000 0.000 0.180 173 G HA3 -0.253 3.707 3.960 0.000 0.000 0.180 173 G C 0.134 174.940 174.900 -0.157 0.000 1.004 173 G CA 0.219 45.196 45.100 -0.205 0.000 0.670 173 G HN 0.532 nan 8.290 nan 0.000 0.496 174 D N -1.186 119.056 120.400 -0.263 0.000 2.539 174 D HA 0.334 4.974 4.640 0.000 0.000 0.232 174 D C 1.007 177.232 176.300 -0.125 0.000 1.256 174 D CA -0.589 53.385 54.000 -0.045 0.000 0.810 174 D CB -0.671 40.384 40.800 0.425 0.000 1.090 174 D HN 0.532 nan 8.370 nan 0.000 0.519 175 F N -0.317 119.485 119.950 -0.247 0.000 3.034 175 F HA -0.281 4.246 4.527 0.000 0.000 0.286 175 F C -0.666 174.885 175.800 -0.414 0.000 0.804 175 F CA 0.417 58.228 58.000 -0.314 0.000 1.161 175 F CB -2.004 36.798 39.000 -0.330 0.000 1.317 175 F HN 0.093 nan 8.300 nan 0.000 0.453 176 Y N 0.702 120.950 120.300 -0.086 0.000 2.747 176 Y HA 0.332 4.882 4.550 0.000 0.000 0.362 176 Y C -1.918 173.936 175.900 -0.078 0.000 1.026 176 Y CA -3.028 55.023 58.100 -0.080 0.000 1.135 176 Y CB 0.066 38.389 38.460 -0.227 0.000 1.175 176 Y HN -0.146 nan 8.280 nan 0.000 0.643 177 P HA -0.010 nan 4.420 nan 0.000 0.269 177 P C -0.234 177.143 177.300 0.127 0.000 1.209 177 P CA 0.201 63.329 63.100 0.047 0.000 0.776 177 P CB 1.087 32.826 31.700 0.065 0.000 0.876 178 F N 1.500 121.629 119.950 0.299 0.000 2.352 178 F HA 0.172 4.699 4.527 0.000 0.000 0.304 178 F C 1.539 177.408 175.800 0.116 0.000 1.215 178 F CA 0.126 58.225 58.000 0.165 0.000 1.121 178 F CB 0.065 39.115 39.000 0.084 0.000 1.329 178 F HN 0.324 nan 8.300 nan 0.000 0.528 179 D N -1.327 119.261 120.400 0.313 0.000 2.673 179 D HA 0.392 5.032 4.640 0.000 0.000 0.278 179 D C 0.542 176.907 176.300 0.107 0.000 1.393 179 D CA 0.221 54.324 54.000 0.172 0.000 0.805 179 D CB 0.043 40.926 40.800 0.139 0.000 1.110 179 D HN 0.781 nan 8.370 nan 0.000 0.476 180 G N 0.861 109.722 108.800 0.102 0.000 2.681 180 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 180 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 180 G C -2.673 172.229 174.900 0.003 0.000 1.353 180 G CA -0.850 44.280 45.100 0.050 0.000 0.872 180 G HN 0.227 nan 8.290 nan 0.000 0.557 181 P HA 0.389 nan 4.420 nan 0.000 0.265 181 P C 0.637 177.918 177.300 -0.033 0.000 1.193 181 P CA 1.412 64.487 63.100 -0.041 0.000 0.765 181 P CB 0.760 32.439 31.700 -0.034 0.000 0.823 182 S N 1.002 116.673 115.700 -0.047 0.000 3.633 182 S HA -0.007 4.463 4.470 0.000 0.000 0.637 182 S C 0.972 175.535 174.600 -0.061 0.000 2.289 182 S CA 1.093 59.272 58.200 -0.035 0.000 2.476 182 S CB -1.704 61.500 63.200 0.007 0.000 0.330 182 S HN 1.151 nan 8.310 nan 0.000 1.787 183 G N 0.497 109.273 108.800 -0.041 0.000 2.561 183 G HA2 -0.292 3.668 3.960 0.000 0.000 0.289 183 G HA3 -0.292 3.668 3.960 0.000 0.000 0.289 183 G C -0.093 174.769 174.900 -0.062 0.000 1.169 183 G CA 0.255 45.340 45.100 -0.024 0.000 0.980 183 G HN 1.379 nan 8.290 nan 0.000 0.550 184 L N 1.573 122.795 121.223 -0.002 0.000 2.499 184 L HA 0.240 4.581 4.340 0.000 0.000 0.273 184 L C 1.799 178.583 176.870 -0.143 0.000 1.195 184 L CA -0.128 54.722 54.840 0.018 0.000 0.882 184 L CB 0.503 42.691 42.059 0.216 0.000 1.133 184 L HN 0.494 nan 8.230 nan 0.000 0.483 185 L N 3.298 124.390 121.223 -0.218 0.000 2.388 185 L HA 0.432 4.772 4.340 0.000 0.000 0.209 185 L C 0.694 177.397 176.870 -0.278 0.000 1.061 185 L CA 0.335 54.974 54.840 -0.335 0.000 0.834 185 L CB 0.050 41.851 42.059 -0.431 0.000 1.029 185 L HN 0.796 nan 8.230 nan 0.000 0.473 186 A N -0.880 121.801 122.820 -0.232 0.000 2.522 186 A HA 0.562 4.882 4.320 0.000 0.000 0.291 186 A C -1.587 175.941 177.584 -0.095 0.000 1.039 186 A CA -0.615 51.216 52.037 -0.344 0.000 0.643 186 A CB 0.829 19.448 19.000 -0.634 0.000 1.310 186 A HN 0.352 nan 8.150 nan 0.000 0.436 187 H N -1.174 117.858 119.070 -0.064 0.000 3.017 187 H HA 0.883 5.440 4.556 0.000 0.000 0.346 187 H C -0.695 174.423 175.328 -0.349 0.000 1.286 187 H CA -0.708 55.223 56.048 -0.194 0.000 1.120 187 H CB 1.730 31.342 29.762 -0.250 0.000 1.860 187 H HN 1.766 nan 8.280 nan 0.000 0.542 188 A N 1.487 124.182 122.820 -0.208 0.000 2.572 188 A HA 0.579 4.899 4.320 0.000 0.000 0.295 188 A C -1.878 175.488 177.584 -0.364 0.000 1.072 188 A CA -0.778 51.142 52.037 -0.194 0.000 0.691 188 A CB 1.497 20.501 19.000 0.006 0.000 1.291 188 A HN 0.417 nan 8.150 nan 0.000 0.404 189 F N 1.930 121.815 119.950 -0.109 0.000 2.385 189 F HA 0.529 5.057 4.527 0.000 0.000 0.336 189 F C -1.588 174.192 175.800 -0.034 0.000 1.100 189 F CA -1.978 55.958 58.000 -0.107 0.000 1.116 189 F CB 1.049 40.022 39.000 -0.045 0.000 1.166 189 F HN 0.340 nan 8.300 nan 0.000 0.511 190 P HA 0.121 nan 4.420 nan 0.000 0.274 190 P C -2.701 174.595 177.300 -0.007 0.000 1.260 190 P CA -1.372 61.742 63.100 0.024 0.000 0.793 190 P CB -0.171 31.496 31.700 -0.055 0.000 1.048 191 P HA 0.206 nan 4.420 nan 0.000 0.264 191 P C 0.325 177.262 177.300 -0.605 0.000 1.179 191 P CA 1.261 63.943 63.100 -0.698 0.000 0.763 191 P CB -0.194 30.935 31.700 -0.951 0.000 0.806 192 G N 2.336 110.650 108.800 -0.810 0.000 2.356 192 G HA2 0.236 4.197 3.960 0.000 0.000 0.300 192 G HA3 0.236 4.197 3.960 0.000 0.000 0.300 192 G C -3.337 171.482 174.900 -0.136 0.000 1.331 192 G CA -0.864 44.010 45.100 -0.376 0.000 0.905 192 G HN 0.361 nan 8.290 nan 0.000 0.587 193 P HA 0.243 nan 4.420 nan 0.000 0.274 193 P C 0.533 177.875 177.300 0.071 0.000 1.256 193 P CA 0.194 63.330 63.100 0.060 0.000 0.795 193 P CB 0.831 32.554 31.700 0.038 0.000 1.038 194 N N -0.359 118.393 118.700 0.086 0.000 1.424 194 N HA -0.301 4.439 4.740 0.000 0.000 0.147 194 N C 1.311 176.861 175.510 0.066 0.000 0.709 194 N CA 1.745 54.850 53.050 0.093 0.000 1.052 194 N CB -1.881 36.683 38.487 0.128 0.000 1.281 194 N HN 0.560 nan 8.380 nan 0.000 0.478 195 Y N 1.931 122.116 120.300 -0.193 0.000 2.497 195 Y HA 0.062 4.612 4.550 0.000 0.000 0.292 195 Y C 1.980 177.689 175.900 -0.318 0.000 1.137 195 Y CA 0.488 58.335 58.100 -0.421 0.000 1.285 195 Y CB -0.360 37.538 38.460 -0.937 0.000 0.991 195 Y HN 0.460 nan 8.280 nan 0.000 0.556 196 G N -0.081 108.736 108.800 0.029 0.000 2.265 196 G HA2 0.273 4.233 3.960 0.000 0.000 0.240 196 G HA3 0.273 4.233 3.960 0.000 0.000 0.240 196 G C 1.125 176.214 174.900 0.316 0.000 1.270 196 G CA 0.403 45.579 45.100 0.127 0.000 0.901 196 G HN 0.603 nan 8.290 nan 0.000 0.507 197 G N 2.326 111.367 108.800 0.400 0.000 2.267 197 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 197 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 197 G C 0.323 175.418 174.900 0.325 0.000 0.998 197 G CA 0.463 45.875 45.100 0.518 0.000 0.620 197 G HN 0.826 nan 8.290 nan 0.000 0.529 198 D N 1.159 121.720 120.400 0.268 0.000 2.382 198 D HA 0.577 5.217 4.640 0.000 0.000 0.240 198 D C 0.525 176.924 176.300 0.165 0.000 1.146 198 D CA 1.188 55.296 54.000 0.181 0.000 0.897 198 D CB 1.243 42.081 40.800 0.063 0.000 1.197 198 D HN 0.971 nan 8.370 nan 0.000 0.432 199 A N 2.074 124.953 122.820 0.098 0.000 2.359 199 A HA 0.529 4.849 4.320 0.000 0.000 0.303 199 A C -1.119 176.469 177.584 0.007 0.000 1.066 199 A CA -0.661 51.360 52.037 -0.027 0.000 0.730 199 A CB 0.771 19.828 19.000 0.094 0.000 1.211 199 A HN 0.683 nan 8.150 nan 0.000 0.439 200 H N 0.648 119.620 119.070 -0.163 0.000 2.538 200 H HA 0.593 5.149 4.556 0.001 0.000 0.353 200 H C -1.556 173.458 175.328 -0.523 0.000 1.109 200 H CA -0.524 55.447 56.048 -0.129 0.000 1.192 200 H CB 1.973 31.817 29.762 0.137 0.000 1.555 200 H HN 0.581 nan 8.280 nan 0.000 0.518 201 F N 0.879 120.678 119.950 -0.252 0.000 2.495 201 F HA 0.100 4.628 4.527 0.001 0.000 0.327 201 F C 0.259 175.810 175.800 -0.415 0.000 1.103 201 F CA -0.968 56.745 58.000 -0.479 0.000 0.949 201 F CB 1.437 39.850 39.000 -0.977 0.000 1.142 201 F HN 0.517 nan 8.300 nan 0.000 0.457 202 D N 2.556 122.596 120.400 -0.599 0.000 2.344 202 D HA -0.020 4.620 4.640 0.000 0.000 0.253 202 D C 0.554 176.944 176.300 0.151 0.000 1.255 202 D CA 0.335 53.896 54.000 -0.732 0.000 0.894 202 D CB 0.498 40.666 40.800 -1.053 0.000 1.067 202 D HN 0.447 nan 8.370 nan 0.000 0.492 203 D N 2.473 123.018 120.400 0.243 0.000 2.363 203 D HA -0.078 4.563 4.640 0.000 0.000 0.226 203 D C 0.403 176.794 176.300 0.153 0.000 1.020 203 D CA 0.196 54.412 54.000 0.361 0.000 0.892 203 D CB 0.355 41.328 40.800 0.290 0.000 0.900 203 D HN 0.436 nan 8.370 nan 0.000 0.531 204 D N 0.232 120.665 120.400 0.056 0.000 2.349 204 D HA -0.024 4.617 4.640 0.000 0.000 0.224 204 D C 0.425 176.671 176.300 -0.090 0.000 1.029 204 D CA 0.422 54.421 54.000 -0.002 0.000 0.879 204 D CB 0.477 41.284 40.800 0.011 0.000 0.906 204 D HN 0.206 nan 8.370 nan 0.000 0.528 205 E N -0.022 120.071 120.200 -0.179 0.000 2.280 205 E HA 0.248 4.598 4.350 0.000 0.000 0.264 205 E C -0.080 176.218 176.600 -0.503 0.000 1.064 205 E CA -0.164 55.989 56.400 -0.411 0.000 0.900 205 E CB 0.940 30.148 29.700 -0.820 0.000 1.123 205 E HN -0.204 nan 8.360 nan 0.000 0.418 206 T N 1.811 116.074 114.554 -0.484 0.000 2.738 206 T HA 0.268 4.619 4.350 0.000 0.000 0.298 206 T C -0.533 173.873 174.700 -0.491 0.000 0.962 206 T CA -0.440 61.442 62.100 -0.363 0.000 0.972 206 T CB -0.027 68.702 68.868 -0.232 0.000 0.928 206 T HN 0.187 nan 8.240 nan 0.000 0.474 207 W N 2.855 124.136 121.300 -0.032 0.000 2.365 207 W HA 0.519 5.179 4.660 0.000 0.000 0.316 207 W C 0.940 177.414 176.519 -0.076 0.000 1.164 207 W CA -0.544 56.782 57.345 -0.033 0.000 1.204 207 W CB 1.022 30.468 29.460 -0.025 0.000 1.213 207 W HN 0.643 nan 8.180 nan 0.000 0.539 208 T N -2.025 112.620 114.554 0.151 0.000 2.812 208 T HA 0.383 4.733 4.350 0.000 0.000 0.294 208 T C 0.283 175.015 174.700 0.054 0.000 1.159 208 T CA -0.620 61.505 62.100 0.041 0.000 1.008 208 T CB 1.319 70.155 68.868 -0.054 0.000 1.289 208 T HN 0.343 nan 8.240 nan 0.000 0.514 209 S N -0.303 115.407 115.700 0.018 0.000 2.582 209 S HA 0.456 4.927 4.470 0.000 0.000 0.234 209 S C 0.770 175.394 174.600 0.041 0.000 0.961 209 S CA 0.125 58.345 58.200 0.033 0.000 0.953 209 S CB -0.875 62.327 63.200 0.002 0.000 0.800 209 S HN 1.191 nan 8.310 nan 0.000 0.471 210 S N 1.152 116.843 115.700 -0.015 0.000 3.331 210 S HA 0.528 4.998 4.470 0.000 0.000 0.316 210 S C 0.947 175.296 174.600 -0.418 0.000 1.104 210 S CA 0.184 58.345 58.200 -0.065 0.000 0.977 210 S CB 0.449 63.606 63.200 -0.072 0.000 1.370 210 S HN 0.437 nan 8.310 nan 0.000 0.731 211 S N -0.401 114.972 115.700 -0.545 0.000 2.524 211 S HA 0.226 4.696 4.470 0.000 0.000 0.216 211 S C 0.614 174.916 174.600 -0.496 0.000 0.987 211 S CA -0.151 57.479 58.200 -0.950 0.000 0.909 211 S CB -0.562 62.385 63.200 -0.422 0.000 0.781 211 S HN 0.683 nan 8.310 nan 0.000 0.521 212 K N 1.393 121.599 120.400 -0.322 0.000 2.258 212 K HA 0.409 4.729 4.320 0.000 0.000 0.264 212 K C 1.339 177.742 176.600 -0.328 0.000 1.007 212 K CA 0.622 56.751 56.287 -0.262 0.000 0.941 212 K CB -0.037 32.355 32.500 -0.180 0.000 0.966 212 K HN 0.301 nan 8.250 nan 0.000 0.480 213 G N 1.579 110.152 108.800 -0.378 0.000 2.632 213 G HA2 -0.331 3.630 3.960 0.000 0.000 0.322 213 G HA3 -0.331 3.630 3.960 0.000 0.000 0.322 213 G C -0.861 173.578 174.900 -0.769 0.000 1.326 213 G CA 0.529 45.310 45.100 -0.532 0.000 0.986 213 G HN 0.621 nan 8.290 nan 0.000 0.541 214 Y N 1.016 121.036 120.300 -0.468 0.000 2.352 214 Y HA 0.457 5.007 4.550 0.000 0.000 0.339 214 Y C 0.799 176.652 175.900 -0.078 0.000 0.992 214 Y CA -0.715 57.104 58.100 -0.468 0.000 1.100 214 Y CB 1.432 39.401 38.460 -0.818 0.000 1.192 214 Y HN 0.571 nan 8.280 nan 0.000 0.458 215 N N 3.645 122.504 118.700 0.266 0.000 2.431 215 N HA -0.043 4.697 4.740 0.000 0.000 0.265 215 N C 0.803 176.554 175.510 0.401 0.000 1.184 215 N CA 0.022 53.259 53.050 0.311 0.000 0.943 215 N CB 0.832 39.576 38.487 0.428 0.000 1.080 215 N HN 0.805 nan 8.380 nan 0.000 0.477 216 L N 6.844 128.265 121.223 0.331 0.000 1.989 216 L HA -0.128 4.213 4.340 0.000 0.000 0.211 216 L C 2.004 178.835 176.870 -0.064 0.000 1.071 216 L CA 1.773 56.673 54.840 0.101 0.000 0.749 216 L CB -1.147 40.801 42.059 -0.186 0.000 0.890 216 L HN 0.688 nan 8.230 nan 0.000 0.431 217 F N -0.338 119.531 119.950 -0.135 0.000 2.063 217 F HA -0.302 4.225 4.527 0.001 0.000 0.298 217 F C 2.150 177.855 175.800 -0.158 0.000 1.109 217 F CA 2.229 60.125 58.000 -0.174 0.000 1.212 217 F CB -0.834 38.085 39.000 -0.135 0.000 0.973 217 F HN 0.181 nan 8.300 nan 0.000 0.480 218 L N 0.054 120.961 121.223 -0.528 0.000 2.046 218 L HA -0.128 4.212 4.340 0.000 0.000 0.208 218 L C 2.304 179.014 176.870 -0.266 0.000 1.077 218 L CA 1.619 56.090 54.840 -0.614 0.000 0.747 218 L CB -0.847 41.171 42.059 -0.068 0.000 0.896 218 L HN 0.123 nan 8.230 nan 0.000 0.432 219 V N -0.341 119.595 119.914 0.037 0.000 2.358 219 V HA -0.236 3.884 4.120 0.000 0.000 0.246 219 V C 2.720 178.820 176.094 0.009 0.000 1.047 219 V CA 1.474 63.859 62.300 0.141 0.000 1.035 219 V CB -1.153 30.899 31.823 0.382 0.000 0.658 219 V HN 0.573 nan 8.190 nan 0.000 0.452 220 A N 0.076 122.808 122.820 -0.146 0.000 1.902 220 A HA -0.113 4.207 4.320 0.000 0.000 0.217 220 A C 2.431 179.492 177.584 -0.872 0.000 1.181 220 A CA 2.021 53.761 52.037 -0.495 0.000 0.623 220 A CB -0.758 17.917 19.000 -0.541 0.000 0.818 220 A HN 0.559 nan 8.150 nan 0.000 0.443 221 A N -0.849 121.609 122.820 -0.602 0.000 1.902 221 A HA -0.199 4.121 4.320 0.000 0.000 0.217 221 A C 2.012 179.617 177.584 0.035 0.000 1.181 221 A CA 2.148 53.975 52.037 -0.350 0.000 0.623 221 A CB -0.894 17.659 19.000 -0.745 0.000 0.818 221 A HN 0.810 nan 8.150 nan 0.000 0.443 222 H N -0.401 118.578 119.070 -0.151 0.000 2.321 222 H HA -0.087 4.470 4.556 0.000 0.000 0.300 222 H C 1.980 177.221 175.328 -0.146 0.000 1.087 222 H CA 1.830 57.850 56.048 -0.047 0.000 1.319 222 H CB 0.062 29.800 29.762 -0.039 0.000 1.379 222 H HN 0.365 nan 8.280 nan 0.000 0.501 223 E N 0.334 120.493 120.200 -0.070 0.000 2.110 223 E HA -0.175 4.175 4.350 0.000 0.000 0.193 223 E C 2.286 178.876 176.600 -0.017 0.000 0.988 223 E CA 1.046 57.389 56.400 -0.095 0.000 0.804 223 E CB -0.507 29.059 29.700 -0.224 0.000 0.745 223 E HN 0.624 nan 8.360 nan 0.000 0.458 224 F N 0.537 120.435 119.950 -0.086 0.000 2.293 224 F HA -0.074 4.453 4.527 0.000 0.000 0.300 224 F C 2.427 178.026 175.800 -0.335 0.000 1.086 224 F CA 0.270 58.175 58.000 -0.160 0.000 1.375 224 F CB -0.233 38.632 39.000 -0.225 0.000 1.045 224 F HN 0.134 nan 8.300 nan 0.000 0.516 225 G N -0.200 108.472 108.800 -0.213 0.000 2.418 225 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 225 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 225 G C 1.310 176.004 174.900 -0.344 0.000 1.158 225 G CA 0.792 45.511 45.100 -0.635 0.000 0.771 225 G HN 0.309 nan 8.290 nan 0.000 0.545 226 H N 0.861 119.818 119.070 -0.188 0.000 2.353 226 H HA 0.012 4.568 4.556 0.000 0.000 0.300 226 H C 3.023 178.333 175.328 -0.031 0.000 1.090 226 H CA 1.311 57.274 56.048 -0.142 0.000 1.327 226 H CB -0.568 29.096 29.762 -0.164 0.000 1.383 226 H HN 0.268 nan 8.280 nan 0.000 0.508 227 S N 0.457 116.266 115.700 0.182 0.000 2.419 227 S HA -0.079 4.391 4.470 0.000 0.000 0.235 227 S C 2.144 176.983 174.600 0.397 0.000 1.019 227 S CA 0.763 59.133 58.200 0.283 0.000 0.982 227 S CB -0.151 63.230 63.200 0.302 0.000 0.789 227 S HN 0.285 nan 8.310 nan 0.000 0.490 228 L N -0.098 121.260 121.223 0.225 0.000 2.592 228 L HA 0.292 4.632 4.340 0.000 0.000 0.227 228 L C 1.582 178.622 176.870 0.282 0.000 1.127 228 L CA 0.410 55.455 54.840 0.343 0.000 0.884 228 L CB 0.032 42.128 42.059 0.061 0.000 1.065 228 L HN 0.484 nan 8.230 nan 0.000 0.457 229 G N 0.014 108.882 108.800 0.113 0.000 2.183 229 G HA2 -0.168 3.792 3.960 0.000 0.000 0.168 229 G HA3 -0.168 3.792 3.960 0.000 0.000 0.168 229 G C -0.038 174.867 174.900 0.009 0.000 1.008 229 G CA -0.657 44.466 45.100 0.038 0.000 0.677 229 G HN 0.099 nan 8.290 nan 0.000 0.498 230 L N 1.233 122.451 121.223 -0.008 0.000 2.307 230 L HA 0.559 4.899 4.340 0.000 0.000 0.282 230 L C 0.312 177.228 176.870 0.076 0.000 1.051 230 L CA -0.839 53.999 54.840 -0.003 0.000 0.804 230 L CB 1.291 43.304 42.059 -0.077 0.000 1.197 230 L HN 0.109 nan 8.230 nan 0.000 0.431 231 D N 0.328 120.762 120.400 0.057 0.000 2.539 231 D HA 0.203 4.843 4.640 0.000 0.000 0.276 231 D C -0.316 176.057 176.300 0.122 0.000 1.206 231 D CA -0.441 53.578 54.000 0.032 0.000 1.081 231 D CB 0.682 41.471 40.800 -0.019 0.000 1.142 231 D HN 0.399 nan 8.370 nan 0.000 0.595 232 H N -0.501 118.659 119.070 0.150 0.000 2.732 232 H HA 0.224 4.780 4.556 0.000 0.000 0.351 232 H C 0.157 175.555 175.328 0.117 0.000 1.090 232 H CA -0.191 55.938 56.048 0.135 0.000 1.431 232 H CB 0.940 30.755 29.762 0.089 0.000 1.447 232 H HN 0.024 nan 8.280 nan 0.000 0.582 233 S N 1.248 117.131 115.700 0.306 0.000 2.672 233 S HA 0.135 4.606 4.470 0.000 0.000 0.276 233 S C 0.880 175.665 174.600 0.309 0.000 1.207 233 S CA -0.772 57.587 58.200 0.265 0.000 1.002 233 S CB 0.931 64.294 63.200 0.273 0.000 0.998 233 S HN 0.705 nan 8.310 nan 0.000 0.542 234 K N 0.578 121.141 120.400 0.271 0.000 2.353 234 K HA 0.138 4.458 4.320 0.000 0.000 0.195 234 K C -0.365 176.423 176.600 0.313 0.000 1.031 234 K CA -0.068 56.404 56.287 0.308 0.000 1.079 234 K CB 0.210 32.820 32.500 0.184 0.000 0.857 234 K HN 0.522 nan 8.250 nan 0.000 0.535 235 D N 2.254 122.788 120.400 0.224 0.000 2.336 235 D HA 0.021 4.661 4.640 0.000 0.000 0.249 235 D C -1.527 174.666 176.300 -0.178 0.000 1.213 235 D CA -2.220 51.808 54.000 0.047 0.000 0.870 235 D CB 1.366 42.199 40.800 0.054 0.000 1.076 235 D HN -0.034 nan 8.370 nan 0.000 0.483 236 P HA -0.086 nan 4.420 nan 0.000 0.223 236 P C 0.984 177.885 177.300 -0.664 0.000 1.144 236 P CA 0.668 63.002 63.100 -1.276 0.000 0.783 236 P CB 0.264 31.481 31.700 -0.804 0.000 0.771 237 G N -0.957 107.660 108.800 -0.306 0.000 3.088 237 G HA2 0.356 4.316 3.960 0.000 0.000 0.217 237 G HA3 0.356 4.316 3.960 0.000 0.000 0.217 237 G C 0.592 175.459 174.900 -0.056 0.000 1.159 237 G CA 0.210 45.214 45.100 -0.160 0.000 0.760 237 G HN 0.459 nan 8.290 nan 0.000 0.550 238 A N 0.029 122.853 122.820 0.007 0.000 2.322 238 A HA 0.569 4.889 4.320 0.000 0.000 0.269 238 A C 1.271 178.985 177.584 0.215 0.000 1.094 238 A CA -0.560 51.553 52.037 0.126 0.000 0.807 238 A CB 0.875 19.986 19.000 0.186 0.000 1.047 238 A HN 0.304 nan 8.150 nan 0.000 0.487 239 L N 1.662 123.032 121.223 0.244 0.000 2.083 239 L HA -0.070 4.271 4.340 0.000 0.000 0.209 239 L C 1.638 178.755 176.870 0.411 0.000 1.083 239 L CA 1.914 56.941 54.840 0.311 0.000 0.752 239 L CB -0.431 41.813 42.059 0.309 0.000 0.899 239 L HN 0.647 nan 8.230 nan 0.000 0.433 240 M N -0.657 119.158 119.600 0.358 0.000 2.633 240 M HA 0.058 4.538 4.480 0.000 0.000 0.226 240 M C 0.203 176.750 176.300 0.411 0.000 1.137 240 M CA -0.303 55.187 55.300 0.316 0.000 1.020 240 M CB -1.625 31.099 32.600 0.206 0.000 1.675 240 M HN 0.110 nan 8.290 nan 0.000 0.500 241 F N 3.752 123.826 119.950 0.206 0.000 2.450 241 F HA 0.197 4.724 4.527 0.000 0.000 0.339 241 F C -1.264 174.524 175.800 -0.021 0.000 1.146 241 F CA -1.805 56.244 58.000 0.082 0.000 1.267 241 F CB 0.629 39.658 39.000 0.049 0.000 1.178 241 F HN 0.001 nan 8.300 nan 0.000 0.585 242 P HA -0.058 nan 4.420 nan 0.000 0.229 242 P C -0.006 177.044 177.300 -0.417 0.000 1.160 242 P CA 1.138 63.733 63.100 -0.841 0.000 0.777 242 P CB 0.206 31.336 31.700 -0.950 0.000 0.814 243 I N 0.197 120.610 120.570 -0.261 0.000 2.359 243 I HA 0.179 4.349 4.170 0.000 0.000 0.294 243 I C 0.173 176.387 176.117 0.162 0.000 0.987 243 I CA -1.991 59.330 61.300 0.034 0.000 1.225 243 I CB 0.187 38.289 38.000 0.170 0.000 1.366 243 I HN -0.094 nan 8.210 nan 0.000 0.466 244 Y N 6.554 126.871 120.300 0.028 0.000 2.377 244 Y HA 0.388 4.938 4.550 0.000 0.000 0.330 244 Y C 0.343 176.326 175.900 0.138 0.000 1.108 244 Y CA 0.049 58.195 58.100 0.076 0.000 1.308 244 Y CB 0.649 39.176 38.460 0.111 0.000 1.216 244 Y HN 0.716 nan 8.280 nan 0.000 0.518 245 T N 3.261 117.562 114.554 -0.421 0.000 2.900 245 T HA 0.350 4.700 4.350 0.000 0.000 0.303 245 T C -1.805 172.627 174.700 -0.446 0.000 1.142 245 T CA -0.819 61.120 62.100 -0.269 0.000 1.007 245 T CB 1.310 70.135 68.868 -0.072 0.000 1.156 245 T HN 0.626 nan 8.240 nan 0.000 0.490 246 Y N 1.653 121.758 120.300 -0.326 0.000 2.331 246 Y HA 0.435 4.985 4.550 0.000 0.000 0.334 246 Y C 1.624 177.486 175.900 -0.063 0.000 0.960 246 Y CA -0.412 57.572 58.100 -0.194 0.000 1.130 246 Y CB 2.175 40.592 38.460 -0.071 0.000 1.164 246 Y HN 1.008 nan 8.280 nan 0.000 0.458 247 T N 0.692 114.961 114.554 -0.474 0.000 2.951 247 T HA 0.121 4.471 4.350 0.000 0.000 0.268 247 T C 1.567 176.122 174.700 -0.242 0.000 1.073 247 T CA 1.044 62.972 62.100 -0.287 0.000 1.134 247 T CB -0.373 68.361 68.868 -0.223 0.000 0.884 247 T HN 1.456 nan 8.240 nan 0.000 0.479 248 G N 1.150 109.666 108.800 -0.474 0.000 2.176 248 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 248 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 248 G C 0.091 174.968 174.900 -0.038 0.000 0.979 248 G CA 0.177 45.274 45.100 -0.005 0.000 0.641 248 G HN 0.630 nan 8.290 nan 0.000 0.530 249 K N 0.720 121.035 120.400 -0.141 0.000 2.118 249 K HA 0.611 4.932 4.320 0.000 0.000 0.264 249 K C 1.242 177.827 176.600 -0.026 0.000 1.000 249 K CA -0.036 56.228 56.287 -0.038 0.000 0.929 249 K CB 1.331 33.819 32.500 -0.020 0.000 1.021 249 K HN 0.049 nan 8.250 nan 0.000 0.463 250 S N 0.880 116.580 115.700 0.001 0.000 2.489 250 S HA -0.026 4.444 4.470 0.000 0.000 0.228 250 S C 0.029 174.459 174.600 -0.282 0.000 0.995 250 S CA 0.635 58.761 58.200 -0.122 0.000 0.934 250 S CB -0.151 62.945 63.200 -0.172 0.000 0.771 250 S HN 0.484 nan 8.310 nan 0.000 0.522 251 H N -0.945 118.118 119.070 -0.010 0.000 2.573 251 H HA 0.580 5.136 4.556 0.000 0.000 0.351 251 H C -1.048 174.321 175.328 0.068 0.000 1.163 251 H CA -0.775 55.275 56.048 0.003 0.000 1.205 251 H CB 1.003 30.753 29.762 -0.021 0.000 1.605 251 H HN 0.168 nan 8.280 nan 0.000 0.525 252 F N 2.157 122.145 119.950 0.065 0.000 2.529 252 F HA 0.540 5.067 4.527 0.000 0.000 0.320 252 F C -1.390 174.446 175.800 0.060 0.000 1.118 252 F CA -0.816 57.232 58.000 0.081 0.000 0.915 252 F CB 1.087 40.228 39.000 0.236 0.000 1.161 252 F HN 0.408 nan 8.300 nan 0.000 0.445 253 M N 7.256 126.361 119.600 -0.825 0.000 2.190 253 M HA 0.316 4.796 4.480 0.000 0.000 0.312 253 M C -1.288 174.478 176.300 -0.890 0.000 0.990 253 M CA -1.111 53.837 55.300 -0.586 0.000 0.927 253 M CB 1.741 34.146 32.600 -0.324 0.000 1.571 253 M HN 0.555 nan 8.290 nan 0.000 0.427 254 L N 6.904 127.828 121.223 -0.499 0.000 2.534 254 L HA 0.252 4.592 4.340 0.000 0.000 0.271 254 L C -2.221 174.518 176.870 -0.217 0.000 1.178 254 L CA -0.812 53.849 54.840 -0.297 0.000 0.907 254 L CB -0.087 41.897 42.059 -0.125 0.000 1.164 254 L HN 0.381 nan 8.230 nan 0.000 0.482 255 P HA 0.016 nan 4.420 nan 0.000 0.268 255 P C 0.058 177.345 177.300 -0.021 0.000 1.208 255 P CA -0.015 63.031 63.100 -0.091 0.000 0.777 255 P CB 0.548 32.222 31.700 -0.045 0.000 0.875 256 D N 0.759 121.151 120.400 -0.013 0.000 2.149 256 D HA -0.226 4.414 4.640 0.000 0.000 0.198 256 D C 1.381 177.716 176.300 0.058 0.000 0.990 256 D CA 1.511 55.523 54.000 0.020 0.000 0.839 256 D CB -0.295 40.512 40.800 0.011 0.000 0.948 256 D HN 0.437 nan 8.370 nan 0.000 0.460 257 D N -0.401 120.037 120.400 0.063 0.000 2.144 257 D HA -0.161 4.480 4.640 0.000 0.000 0.199 257 D C 1.400 177.789 176.300 0.147 0.000 0.984 257 D CA 1.307 55.365 54.000 0.096 0.000 0.834 257 D CB -0.036 40.821 40.800 0.095 0.000 0.955 257 D HN 0.239 nan 8.370 nan 0.000 0.465 258 D N -0.446 120.057 120.400 0.171 0.000 2.194 258 D HA -0.083 4.557 4.640 0.000 0.000 0.204 258 D C 2.265 178.756 176.300 0.318 0.000 0.964 258 D CA 0.439 54.611 54.000 0.287 0.000 0.846 258 D CB 0.125 41.094 40.800 0.282 0.000 0.962 258 D HN 0.199 nan 8.370 nan 0.000 0.490 259 V N 1.187 121.219 119.914 0.196 0.000 2.343 259 V HA -0.245 3.876 4.120 0.000 0.000 0.247 259 V C 2.514 178.723 176.094 0.193 0.000 1.051 259 V CA 1.528 63.942 62.300 0.189 0.000 1.036 259 V CB -0.409 31.478 31.823 0.106 0.000 0.654 259 V HN 0.033 nan 8.190 nan 0.000 0.451 260 Q N 0.604 120.495 119.800 0.151 0.000 2.061 260 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 260 Q C 2.322 178.409 176.000 0.145 0.000 0.984 260 Q CA 2.117 57.997 55.803 0.127 0.000 0.846 260 Q CB -1.226 27.571 28.738 0.099 0.000 0.902 260 Q HN 0.623 nan 8.270 nan 0.000 0.421 261 G N 0.161 109.063 108.800 0.170 0.000 2.433 261 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 261 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 261 G C 1.429 176.439 174.900 0.182 0.000 1.186 261 G CA 0.840 46.036 45.100 0.160 0.000 0.779 261 G HN 0.372 nan 8.290 nan 0.000 0.543 262 I N 0.636 121.373 120.570 0.277 0.000 2.286 262 I HA -0.119 4.051 4.170 0.000 0.000 0.248 262 I C 2.814 179.130 176.117 0.332 0.000 1.115 262 I CA 1.354 62.853 61.300 0.332 0.000 1.392 262 I CB -0.220 38.085 38.000 0.509 0.000 1.065 262 I HN 0.242 nan 8.210 nan 0.000 0.418 263 Q N -0.614 119.343 119.800 0.262 0.000 2.297 263 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 263 Q C 2.237 178.320 176.000 0.138 0.000 0.962 263 Q CA 1.423 57.351 55.803 0.209 0.000 0.879 263 Q CB -0.187 28.651 28.738 0.168 0.000 0.947 263 Q HN 0.676 nan 8.270 nan 0.000 0.462 264 S N -0.222 115.543 115.700 0.107 0.000 2.481 264 S HA -0.041 4.430 4.470 0.000 0.000 0.231 264 S C 1.710 176.307 174.600 -0.006 0.000 0.996 264 S CA 0.588 58.819 58.200 0.051 0.000 0.942 264 S CB -0.041 63.187 63.200 0.046 0.000 0.768 264 S HN 0.291 nan 8.310 nan 0.000 0.520 265 L N -1.669 119.535 121.223 -0.031 0.000 2.286 265 L HA 0.295 4.635 4.340 0.000 0.000 0.203 265 L C 1.562 178.184 176.870 -0.413 0.000 1.068 265 L CA 0.685 55.364 54.840 -0.269 0.000 0.811 265 L CB -0.088 41.722 42.059 -0.415 0.000 0.989 265 L HN 0.280 nan 8.230 nan 0.000 0.467 266 Y N -0.265 120.081 120.300 0.076 0.000 2.445 266 Y HA 0.462 5.013 4.550 0.001 0.000 0.247 266 Y C 1.231 177.174 175.900 0.071 0.000 1.129 266 Y CA 0.088 58.234 58.100 0.077 0.000 1.251 266 Y CB 0.478 38.996 38.460 0.097 0.000 1.176 266 Y HN 0.133 nan 8.280 nan 0.000 0.522 267 G N 1.588 110.498 108.800 0.183 0.000 2.795 267 G HA2 -0.182 3.778 3.960 0.000 0.000 0.664 267 G HA3 -0.182 3.778 3.960 0.000 0.000 0.664 267 G C -2.890 172.103 174.900 0.156 0.000 1.381 267 G CA -0.949 44.233 45.100 0.136 0.000 0.853 267 G HN 0.009 nan 8.290 nan 0.000 0.545 268 P HA 0.483 nan 4.420 nan 0.000 0.276 268 P C 0.873 178.234 177.300 0.102 0.000 1.252 268 P CA 0.606 63.773 63.100 0.112 0.000 0.802 268 P CB 0.878 32.629 31.700 0.085 0.000 1.035 269 G N 0.000 108.858 108.800 0.097 0.000 5.446 269 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 269 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 269 G CA 0.000 45.149 45.100 0.081 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925