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 1ztq_1_B DATA FIRST_RESID 79 DATA SEQUENCE YNVXXXXXKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGP 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 79 Y HA 0.000 nan 4.550 nan 0.000 0.201 79 Y C 0.000 175.958 175.900 0.097 0.000 1.272 79 Y CA 0.000 58.172 58.100 0.121 0.000 1.940 79 Y CB 0.000 38.535 38.460 0.124 0.000 1.050 80 N N 0.387 119.335 118.700 0.413 0.000 2.425 80 N HA 0.708 5.448 4.740 0.000 0.000 0.289 80 N C -1.863 173.793 175.510 0.244 0.000 1.074 80 N CA -0.433 52.774 53.050 0.261 0.000 0.905 80 N CB 2.610 41.184 38.487 0.145 0.000 1.586 80 N HN 0.743 nan 8.380 nan 0.000 0.490 88 W N 1.817 123.304 121.300 0.313 0.000 2.190 88 W HA 0.135 4.795 4.660 0.000 0.000 0.330 88 W C 1.567 178.191 176.519 0.175 0.000 1.299 88 W CA 0.447 57.900 57.345 0.180 0.000 1.215 88 W CB 1.142 30.660 29.460 0.097 0.000 1.147 88 W HN 0.806 nan 8.180 nan 0.000 0.563 89 S N 0.891 116.768 115.700 0.295 0.000 2.562 89 S HA 0.008 4.479 4.470 0.000 0.000 0.221 89 S C 0.314 175.012 174.600 0.164 0.000 0.975 89 S CA -0.077 58.232 58.200 0.182 0.000 0.918 89 S CB -0.370 62.895 63.200 0.108 0.000 0.772 89 S HN 0.494 nan 8.310 nan 0.000 0.531 90 K N -0.223 120.288 120.400 0.185 0.000 2.203 90 K HA 0.507 4.828 4.320 0.000 0.000 0.251 90 K C 0.203 176.810 176.600 0.011 0.000 0.944 90 K CA -1.032 55.299 56.287 0.072 0.000 0.829 90 K CB 1.083 33.600 32.500 0.029 0.000 1.125 90 K HN -0.155 nan 8.250 nan 0.000 0.430 91 M N 0.695 120.259 119.600 -0.060 0.000 2.476 91 M HA 0.086 4.567 4.480 0.000 0.000 0.262 91 M C -0.248 175.861 176.300 -0.319 0.000 1.111 91 M CA 0.509 55.711 55.300 -0.164 0.000 1.127 91 M CB -0.754 31.786 32.600 -0.100 0.000 1.376 91 M HN 0.584 nan 8.290 nan 0.000 0.465 92 N N 1.885 120.427 118.700 -0.265 0.000 2.420 92 N HA 0.433 5.173 4.740 0.000 0.000 0.249 92 N C -0.771 174.509 175.510 -0.383 0.000 1.033 92 N CA 0.074 52.929 53.050 -0.325 0.000 0.944 92 N CB 1.359 39.723 38.487 -0.205 0.000 1.113 92 N HN 0.197 nan 8.380 nan 0.000 0.502 93 L N 0.805 121.694 121.223 -0.557 0.000 2.313 93 L HA 0.612 4.952 4.340 0.000 0.000 0.268 93 L C 0.667 177.317 176.870 -0.367 0.000 1.010 93 L CA -0.908 53.598 54.840 -0.556 0.000 0.814 93 L CB 1.852 43.438 42.059 -0.789 0.000 1.304 93 L HN 0.393 nan 8.230 nan 0.000 0.441 94 T N -1.718 112.659 114.554 -0.295 0.000 2.863 94 T HA 0.671 5.022 4.350 0.000 0.000 0.285 94 T C -0.961 173.656 174.700 -0.138 0.000 1.009 94 T CA -0.665 61.319 62.100 -0.194 0.000 0.989 94 T CB 1.512 70.272 68.868 -0.178 0.000 1.004 94 T HN 0.478 nan 8.240 nan 0.000 0.455 95 Y N 0.166 120.296 120.300 -0.283 0.000 2.545 95 Y HA 0.850 5.401 4.550 0.000 0.000 0.348 95 Y C -0.551 175.253 175.900 -0.161 0.000 1.002 95 Y CA -1.640 56.315 58.100 -0.242 0.000 1.039 95 Y CB 1.691 39.953 38.460 -0.330 0.000 1.271 95 Y HN 0.995 nan 8.280 nan 0.000 0.467 96 R N 2.953 123.376 120.500 -0.129 0.000 2.744 96 R HA 0.707 5.047 4.340 0.000 0.000 0.279 96 R C -1.920 174.330 176.300 -0.084 0.000 0.977 96 R CA -0.931 55.059 56.100 -0.183 0.000 0.906 96 R CB 1.691 31.920 30.300 -0.117 0.000 1.197 96 R HN 0.976 nan 8.270 nan 0.000 0.463 97 I N 5.054 125.567 120.570 -0.095 0.000 2.412 97 I HA 0.152 4.323 4.170 0.000 0.000 0.279 97 I C 1.154 177.222 176.117 -0.082 0.000 1.063 97 I CA -0.525 60.708 61.300 -0.112 0.000 1.193 97 I CB 1.733 39.655 38.000 -0.129 0.000 1.370 97 I HN 0.497 nan 8.210 nan 0.000 0.479 98 V N 4.727 124.613 119.914 -0.046 0.000 2.295 98 V HA -0.211 3.910 4.120 0.000 0.000 0.246 98 V C 0.705 176.848 176.094 0.083 0.000 1.049 98 V CA 1.675 63.988 62.300 0.021 0.000 1.024 98 V CB -1.097 30.735 31.823 0.015 0.000 0.648 98 V HN 0.967 nan 8.190 nan 0.000 0.447 99 N N -2.341 116.397 118.700 0.063 0.000 2.774 99 N HA 0.503 5.244 4.740 0.000 0.000 0.264 99 N C -1.424 174.135 175.510 0.082 0.000 1.415 99 N CA -0.918 52.236 53.050 0.174 0.000 0.815 99 N CB 1.145 39.738 38.487 0.177 0.000 1.514 99 N HN 0.117 nan 8.380 nan 0.000 0.523 100 Y N -1.634 118.683 120.300 0.028 0.000 2.536 100 Y HA 0.558 5.108 4.550 0.000 0.000 0.347 100 Y C 0.528 176.109 175.900 -0.531 0.000 1.000 100 Y CA -1.078 56.840 58.100 -0.303 0.000 1.051 100 Y CB 2.388 40.583 38.460 -0.442 0.000 1.259 100 Y HN 0.596 nan 8.280 nan 0.000 0.468 101 T N 3.323 117.348 114.554 -0.882 0.000 2.913 101 T HA 0.167 4.517 4.350 0.000 0.000 0.297 101 T C -1.600 172.926 174.700 -0.289 0.000 1.029 101 T CA -1.763 59.951 62.100 -0.644 0.000 1.104 101 T CB 0.672 69.033 68.868 -0.844 0.000 0.964 101 T HN 0.503 nan 8.240 nan 0.000 0.532 102 P HA 0.129 nan 4.420 nan 0.000 0.245 102 P C 0.210 177.467 177.300 -0.072 0.000 1.212 102 P CA 0.339 63.387 63.100 -0.088 0.000 0.774 102 P CB 0.326 32.004 31.700 -0.037 0.000 0.999 103 D N -0.362 119.996 120.400 -0.070 0.000 2.249 103 D HA 0.074 4.714 4.640 0.000 0.000 0.205 103 D C 1.140 177.415 176.300 -0.042 0.000 0.962 103 D CA 1.053 55.035 54.000 -0.030 0.000 0.860 103 D CB 0.035 40.856 40.800 0.036 0.000 0.955 103 D HN 0.291 nan 8.370 nan 0.000 0.505 104 M N -0.464 119.085 119.600 -0.086 0.000 2.690 104 M HA 0.259 4.739 4.480 0.000 0.000 0.302 104 M C 0.071 176.310 176.300 -0.102 0.000 1.234 104 M CA -0.814 54.440 55.300 -0.076 0.000 0.853 104 M CB 2.466 35.020 32.600 -0.077 0.000 1.748 104 M HN -0.252 nan 8.290 nan 0.000 0.469 105 T N -3.177 111.341 114.554 -0.059 0.000 2.813 105 T HA 0.191 4.541 4.350 0.000 0.000 0.297 105 T C 0.724 175.384 174.700 -0.066 0.000 1.036 105 T CA -0.050 62.030 62.100 -0.034 0.000 1.044 105 T CB 0.477 69.352 68.868 0.012 0.000 0.993 105 T HN 0.657 nan 8.240 nan 0.000 0.535 106 H N 0.683 119.643 119.070 -0.183 0.000 2.352 106 H HA -0.052 4.504 4.556 0.000 0.000 0.299 106 H C 2.684 177.987 175.328 -0.041 0.000 1.097 106 H CA 2.333 58.196 56.048 -0.309 0.000 1.311 106 H CB -0.565 28.871 29.762 -0.545 0.000 1.377 106 H HN 0.785 nan 8.280 nan 0.000 0.504 107 S N 0.712 116.469 115.700 0.095 0.000 2.353 107 S HA -0.228 4.243 4.470 0.000 0.000 0.222 107 S C 1.947 176.587 174.600 0.067 0.000 1.035 107 S CA 1.453 59.702 58.200 0.082 0.000 1.025 107 S CB -0.366 62.862 63.200 0.047 0.000 0.902 107 S HN 0.506 nan 8.310 nan 0.000 0.440 108 E N 0.848 121.066 120.200 0.029 0.000 2.097 108 E HA -0.122 4.228 4.350 0.000 0.000 0.196 108 E C 2.190 178.768 176.600 -0.036 0.000 1.000 108 E CA 1.457 57.855 56.400 -0.003 0.000 0.804 108 E CB -0.474 29.214 29.700 -0.020 0.000 0.740 108 E HN 0.405 nan 8.360 nan 0.000 0.454 109 V N 1.335 121.231 119.914 -0.030 0.000 2.261 109 V HA -0.280 3.840 4.120 0.000 0.000 0.246 109 V C 2.029 178.072 176.094 -0.085 0.000 1.047 109 V CA 2.101 64.309 62.300 -0.153 0.000 1.015 109 V CB -0.545 31.304 31.823 0.043 0.000 0.642 109 V HN 0.249 nan 8.190 nan 0.000 0.446 110 E N 0.030 120.352 120.200 0.203 0.000 2.097 110 E HA -0.306 4.044 4.350 0.000 0.000 0.196 110 E C 2.263 178.999 176.600 0.226 0.000 1.000 110 E CA 1.728 58.311 56.400 0.305 0.000 0.804 110 E CB -0.216 29.666 29.700 0.303 0.000 0.740 110 E HN 0.576 nan 8.360 nan 0.000 0.454 111 K N 0.754 121.225 120.400 0.118 0.000 2.057 111 K HA -0.092 4.229 4.320 0.000 0.000 0.206 111 K C 2.184 178.815 176.600 0.053 0.000 1.050 111 K CA 1.084 57.420 56.287 0.082 0.000 0.935 111 K CB -0.096 32.423 32.500 0.032 0.000 0.715 111 K HN 0.094 nan 8.250 nan 0.000 0.439 112 A N 0.835 123.642 122.820 -0.023 0.000 1.883 112 A HA -0.135 4.185 4.320 0.000 0.000 0.217 112 A C 1.904 179.547 177.584 0.098 0.000 1.186 112 A CA 1.379 53.399 52.037 -0.029 0.000 0.624 112 A CB -0.787 18.096 19.000 -0.195 0.000 0.822 112 A HN 0.358 nan 8.150 nan 0.000 0.444 113 F N 0.046 120.058 119.950 0.103 0.000 2.146 113 F HA -0.048 4.479 4.527 0.000 0.000 0.298 113 F C 2.206 178.120 175.800 0.190 0.000 1.096 113 F CA 1.344 59.413 58.000 0.115 0.000 1.275 113 F CB -0.656 38.445 39.000 0.169 0.000 1.008 113 F HN 0.250 nan 8.300 nan 0.000 0.480 114 K N 0.782 121.430 120.400 0.414 0.000 2.057 114 K HA -0.230 4.091 4.320 0.000 0.000 0.207 114 K C 2.238 178.999 176.600 0.269 0.000 1.049 114 K CA 1.625 58.121 56.287 0.350 0.000 0.931 114 K CB -0.136 32.539 32.500 0.293 0.000 0.714 114 K HN 0.154 nan 8.250 nan 0.000 0.440 115 K N -0.215 120.301 120.400 0.194 0.000 2.167 115 K HA -0.031 4.289 4.320 0.000 0.000 0.203 115 K C 1.885 178.662 176.600 0.295 0.000 1.052 115 K CA 0.908 57.262 56.287 0.111 0.000 0.956 115 K CB -0.058 32.327 32.500 -0.190 0.000 0.735 115 K HN 0.212 nan 8.250 nan 0.000 0.451 116 A N 0.573 123.632 122.820 0.398 0.000 1.902 116 A HA -0.092 4.228 4.320 0.000 0.000 0.217 116 A C 1.877 179.601 177.584 0.233 0.000 1.181 116 A CA 1.107 53.319 52.037 0.292 0.000 0.623 116 A CB -0.715 18.300 19.000 0.026 0.000 0.818 116 A HN 0.371 nan 8.150 nan 0.000 0.443 117 F N -0.177 119.892 119.950 0.198 0.000 2.206 117 F HA -0.079 4.449 4.527 0.000 0.000 0.298 117 F C 2.320 178.159 175.800 0.065 0.000 1.090 117 F CA 1.522 59.419 58.000 -0.173 0.000 1.323 117 F CB 0.008 38.545 39.000 -0.772 0.000 1.028 117 F HN 0.159 nan 8.300 nan 0.000 0.492 118 K N 0.467 121.058 120.400 0.318 0.000 2.113 118 K HA -0.195 4.125 4.320 0.000 0.000 0.208 118 K C 2.078 178.809 176.600 0.218 0.000 1.047 118 K CA 1.225 57.674 56.287 0.271 0.000 0.928 118 K CB -0.438 32.181 32.500 0.198 0.000 0.716 118 K HN 0.124 nan 8.250 nan 0.000 0.446 119 V N 0.226 120.226 119.914 0.142 0.000 2.380 119 V HA -0.248 3.873 4.120 0.000 0.000 0.251 119 V C 1.359 177.381 176.094 -0.120 0.000 1.063 119 V CA 2.046 64.335 62.300 -0.019 0.000 1.055 119 V CB -0.353 31.371 31.823 -0.165 0.000 0.657 119 V HN 0.490 nan 8.190 nan 0.000 0.455 120 W N -0.450 120.999 121.300 0.248 0.000 2.539 120 W HA -0.011 4.649 4.660 0.000 0.000 0.281 120 W C 2.807 179.491 176.519 0.275 0.000 1.220 120 W CA 0.913 58.412 57.345 0.257 0.000 1.332 120 W CB -0.610 29.020 29.460 0.283 0.000 1.095 120 W HN 0.299 nan 8.180 nan 0.000 0.571 121 S N -0.286 115.743 115.700 0.549 0.000 2.402 121 S HA -0.178 4.293 4.470 0.000 0.000 0.229 121 S C 1.320 176.055 174.600 0.226 0.000 1.021 121 S CA 1.516 59.944 58.200 0.381 0.000 0.974 121 S CB -0.530 62.918 63.200 0.412 0.000 0.800 121 S HN 0.077 nan 8.310 nan 0.000 0.484 122 D N 1.386 121.906 120.400 0.201 0.000 2.310 122 D HA -0.004 4.636 4.640 0.000 0.000 0.212 122 D C 1.717 178.087 176.300 0.117 0.000 0.965 122 D CA 1.203 55.283 54.000 0.134 0.000 0.879 122 D CB 0.212 41.078 40.800 0.110 0.000 0.921 122 D HN 0.600 nan 8.370 nan 0.000 0.510 123 V N -2.859 117.144 119.914 0.150 0.000 3.477 123 V HA 0.325 4.446 4.120 0.000 0.000 0.297 123 V C 0.465 176.655 176.094 0.160 0.000 1.433 123 V CA 0.306 62.688 62.300 0.137 0.000 1.052 123 V CB 0.211 32.113 31.823 0.132 0.000 0.895 123 V HN 0.056 nan 8.190 nan 0.000 0.438 124 T N -3.919 110.738 114.554 0.173 0.000 2.787 124 T HA 0.612 4.962 4.350 0.000 0.000 0.297 124 T C -2.942 171.817 174.700 0.099 0.000 1.221 124 T CA -1.252 60.944 62.100 0.161 0.000 1.006 124 T CB 1.535 70.536 68.868 0.222 0.000 1.328 124 T HN -0.052 nan 8.240 nan 0.000 0.509 125 P HA 0.303 nan 4.420 nan 0.000 0.249 125 P C -0.024 177.235 177.300 -0.068 0.000 1.241 125 P CA -0.076 63.034 63.100 0.016 0.000 0.781 125 P CB -0.141 31.578 31.700 0.032 0.000 1.088 126 L N 0.114 121.271 121.223 -0.110 0.000 2.426 126 L HA 0.107 4.448 4.340 0.000 0.000 0.271 126 L C 0.472 177.101 176.870 -0.402 0.000 1.169 126 L CA 0.439 55.075 54.840 -0.339 0.000 0.836 126 L CB 0.153 41.980 42.059 -0.385 0.000 1.112 126 L HN -0.037 nan 8.230 nan 0.000 0.465 127 N N 1.795 120.096 118.700 -0.666 0.000 2.310 127 N HA 0.519 5.260 4.740 0.000 0.000 0.292 127 N C -1.550 173.456 175.510 -0.839 0.000 1.049 127 N CA -0.505 52.228 53.050 -0.528 0.000 0.849 127 N CB 1.684 40.017 38.487 -0.257 0.000 1.532 127 N HN 0.207 nan 8.380 nan 0.000 0.479 128 F N 0.533 120.364 119.950 -0.199 0.000 2.469 128 F HA 0.519 5.046 4.527 0.000 0.000 0.332 128 F C 0.370 176.108 175.800 -0.103 0.000 1.103 128 F CA -0.584 57.236 58.000 -0.301 0.000 0.979 128 F CB 2.013 40.576 39.000 -0.728 0.000 1.137 128 F HN 0.139 nan 8.300 nan 0.000 0.463 129 T N 2.686 117.251 114.554 0.019 0.000 2.824 129 T HA 0.393 4.743 4.350 0.000 0.000 0.282 129 T C -0.529 174.019 174.700 -0.254 0.000 0.993 129 T CA -0.771 61.299 62.100 -0.050 0.000 0.967 129 T CB 1.443 70.254 68.868 -0.095 0.000 0.960 129 T HN 0.502 nan 8.240 nan 0.000 0.441 130 R N 3.369 123.650 120.500 -0.366 0.000 2.254 130 R HA 0.539 4.880 4.340 0.000 0.000 0.318 130 R C -0.769 175.311 176.300 -0.367 0.000 1.031 130 R CA -0.447 55.206 56.100 -0.744 0.000 0.905 130 R CB 0.264 30.147 30.300 -0.696 0.000 1.050 130 R HN 0.558 nan 8.270 nan 0.000 0.456 131 L N 3.878 124.881 121.223 -0.366 0.000 2.344 131 L HA 0.346 4.687 4.340 0.000 0.000 0.272 131 L C 0.250 177.033 176.870 -0.146 0.000 1.035 131 L CA -0.829 53.939 54.840 -0.119 0.000 0.807 131 L CB 1.670 43.664 42.059 -0.109 0.000 1.237 131 L HN 0.798 nan 8.230 nan 0.000 0.442 132 H N -1.107 117.919 119.070 -0.073 0.000 2.586 132 H HA 0.311 4.867 4.556 0.000 0.000 0.273 132 H C -0.723 174.600 175.328 -0.009 0.000 0.997 132 H CA -0.071 55.962 56.048 -0.024 0.000 1.177 132 H CB 0.383 30.142 29.762 -0.005 0.000 1.471 132 H HN 0.393 nan 8.280 nan 0.000 0.538 133 D N -1.072 119.374 120.400 0.077 0.000 2.720 133 D HA 0.397 5.037 4.640 0.000 0.000 0.239 133 D C 0.150 176.457 176.300 0.013 0.000 1.218 133 D CA 0.670 54.696 54.000 0.044 0.000 0.748 133 D CB 1.819 42.650 40.800 0.052 0.000 1.387 133 D HN 0.414 nan 8.370 nan 0.000 0.438 134 G N 0.842 109.646 108.800 0.006 0.000 2.610 134 G HA2 -0.075 3.885 3.960 0.000 0.000 0.304 134 G HA3 -0.075 3.885 3.960 0.000 0.000 0.304 134 G C -0.776 174.114 174.900 -0.016 0.000 1.309 134 G CA -0.308 44.789 45.100 -0.004 0.000 0.906 134 G HN 0.680 nan 8.290 nan 0.000 0.521 135 I N 1.224 121.783 120.570 -0.018 0.000 2.428 135 I HA 0.704 4.874 4.170 0.000 0.000 0.289 135 I C 0.650 176.745 176.117 -0.035 0.000 1.019 135 I CA 0.496 61.782 61.300 -0.024 0.000 1.351 135 I CB 0.998 38.989 38.000 -0.014 0.000 1.412 135 I HN 1.608 nan 8.210 nan 0.000 0.513 136 A N 5.486 128.280 122.820 -0.044 0.000 2.413 136 A HA 0.423 4.743 4.320 0.000 0.000 0.307 136 A C 0.535 178.090 177.584 -0.048 0.000 1.087 136 A CA -0.626 51.371 52.037 -0.067 0.000 0.750 136 A CB 0.771 19.715 19.000 -0.094 0.000 1.296 136 A HN 0.790 nan 8.150 nan 0.000 0.423 137 D N 0.581 120.926 120.400 -0.092 0.000 2.127 137 D HA -0.140 4.500 4.640 0.000 0.000 0.190 137 D C 0.377 176.676 176.300 -0.002 0.000 1.000 137 D CA 1.914 55.854 54.000 -0.100 0.000 0.839 137 D CB -0.046 40.483 40.800 -0.452 0.000 0.955 137 D HN 0.554 nan 8.370 nan 0.000 0.446 138 I N 1.102 121.639 120.570 -0.054 0.000 2.306 138 I HA 0.158 4.328 4.170 0.000 0.000 0.288 138 I C -0.207 175.943 176.117 0.054 0.000 1.036 138 I CA -0.471 60.861 61.300 0.053 0.000 1.221 138 I CB 1.205 39.223 38.000 0.030 0.000 1.385 138 I HN -0.172 nan 8.210 nan 0.000 0.472 139 M N 7.333 126.967 119.600 0.057 0.000 2.157 139 M HA 0.472 4.952 4.480 0.000 0.000 0.354 139 M C -0.680 175.659 176.300 0.064 0.000 1.170 139 M CA 0.075 55.394 55.300 0.032 0.000 1.060 139 M CB 0.922 33.522 32.600 -0.001 0.000 1.615 139 M HN 0.368 nan 8.290 nan 0.000 0.460 140 I N 3.598 124.165 120.570 -0.006 0.000 2.404 140 I HA 0.598 4.768 4.170 0.000 0.000 0.293 140 I C -0.589 175.456 176.117 -0.121 0.000 0.992 140 I CA -0.207 61.035 61.300 -0.096 0.000 1.149 140 I CB 1.519 39.301 38.000 -0.364 0.000 1.315 140 I HN 0.810 nan 8.210 nan 0.000 0.446 141 S N 4.782 120.405 115.700 -0.129 0.000 2.565 141 S HA 0.633 5.103 4.470 0.000 0.000 0.269 141 S C -1.106 173.344 174.600 -0.249 0.000 1.153 141 S CA -0.890 57.232 58.200 -0.129 0.000 0.835 141 S CB 1.357 64.521 63.200 -0.060 0.000 1.122 141 S HN 0.261 nan 8.310 nan 0.000 0.462 142 F N 0.634 120.571 119.950 -0.021 0.000 2.443 142 F HA 0.839 5.366 4.527 0.000 0.000 0.335 142 F C 1.050 176.854 175.800 0.007 0.000 1.104 142 F CA 0.125 58.126 58.000 0.003 0.000 1.013 142 F CB 2.266 41.246 39.000 -0.034 0.000 1.136 142 F HN 1.114 nan 8.300 nan 0.000 0.470 143 G N 2.266 111.169 108.800 0.171 0.000 2.660 143 G HA2 0.681 4.641 3.960 0.000 0.000 0.290 143 G HA3 0.681 4.641 3.960 0.000 0.000 0.290 143 G C -1.811 173.209 174.900 0.199 0.000 1.432 143 G CA -0.877 44.303 45.100 0.133 0.000 0.807 143 G HN 0.758 nan 8.290 nan 0.000 0.485 144 I N -2.771 117.948 120.570 0.249 0.000 2.785 144 I HA 0.711 4.881 4.170 0.000 0.000 0.302 144 I C 0.338 176.674 176.117 0.365 0.000 1.069 144 I CA -1.070 60.404 61.300 0.290 0.000 1.045 144 I CB 2.267 40.370 38.000 0.172 0.000 1.236 144 I HN 0.578 nan 8.210 nan 0.000 0.429 145 K N 1.621 122.240 120.400 0.365 0.000 2.020 145 K HA -0.292 4.028 4.320 0.000 0.000 0.142 145 K C 0.109 176.874 176.600 0.276 0.000 1.458 145 K CA 1.599 58.045 56.287 0.265 0.000 0.544 145 K CB -1.108 31.482 32.500 0.150 0.000 0.566 145 K HN 1.011 nan 8.250 nan 0.000 0.927 146 E N 3.328 123.582 120.200 0.089 0.000 2.257 146 E HA 0.052 4.402 4.350 0.000 0.000 0.278 146 E C 0.451 177.024 176.600 -0.045 0.000 1.049 146 E CA 0.223 56.563 56.400 -0.100 0.000 0.876 146 E CB 0.185 29.786 29.700 -0.164 0.000 1.035 146 E HN 0.531 nan 8.360 nan 0.000 0.419 147 H N 3.357 122.402 119.070 -0.041 0.000 2.649 147 H HA 0.372 4.928 4.556 0.000 0.000 0.258 147 H C 0.790 176.107 175.328 -0.018 0.000 1.165 147 H CA -0.088 55.953 56.048 -0.010 0.000 1.006 147 H CB 0.473 30.257 29.762 0.036 0.000 1.743 147 H HN 0.672 nan 8.280 nan 0.000 0.609 148 G N 2.345 111.010 108.800 -0.224 0.000 2.231 148 G HA2 -0.276 3.684 3.960 0.000 0.000 0.206 148 G HA3 -0.276 3.684 3.960 0.000 0.000 0.206 148 G C 0.260 175.149 174.900 -0.018 0.000 0.996 148 G CA 0.221 45.268 45.100 -0.090 0.000 0.645 148 G HN 0.527 nan 8.290 nan 0.000 0.498 149 D N -0.882 119.478 120.400 -0.067 0.000 2.513 149 D HA 0.402 5.042 4.640 0.000 0.000 0.222 149 D C 0.928 177.310 176.300 0.138 0.000 1.210 149 D CA -0.928 53.130 54.000 0.096 0.000 0.825 149 D CB -0.560 40.492 40.800 0.420 0.000 1.037 149 D HN 0.444 nan 8.370 nan 0.000 0.506 150 F N -0.074 119.838 119.950 -0.063 0.000 3.100 150 F HA -0.263 4.264 4.527 0.000 0.000 0.283 150 F C -0.434 175.371 175.800 0.009 0.000 0.900 150 F CA 0.418 58.388 58.000 -0.049 0.000 1.010 150 F CB -2.054 36.922 39.000 -0.040 0.000 1.029 150 F HN 0.242 nan 8.300 nan 0.000 0.637 151 Y N 1.802 122.029 120.300 -0.122 0.000 2.477 151 Y HA 0.379 4.929 4.550 0.000 0.000 0.340 151 Y C -2.260 173.499 175.900 -0.235 0.000 0.987 151 Y CA -2.972 55.028 58.100 -0.166 0.000 1.127 151 Y CB 0.344 38.649 38.460 -0.258 0.000 1.139 151 Y HN -0.124 nan 8.280 nan 0.000 0.637 152 P HA -0.035 nan 4.420 nan 0.000 0.267 152 P C -0.158 177.052 177.300 -0.150 0.000 1.201 152 P CA 0.536 63.511 63.100 -0.208 0.000 0.775 152 P CB 1.067 32.700 31.700 -0.112 0.000 0.854 153 F N 1.217 121.287 119.950 0.200 0.000 2.291 153 F HA 0.177 4.704 4.527 0.000 0.000 0.305 153 F C 1.488 177.313 175.800 0.041 0.000 1.171 153 F CA 0.139 58.206 58.000 0.113 0.000 1.090 153 F CB 0.099 39.178 39.000 0.133 0.000 1.436 153 F HN 0.302 nan 8.300 nan 0.000 0.509 154 D N -1.206 119.362 120.400 0.281 0.000 2.720 154 D HA 0.379 5.020 4.640 0.000 0.000 0.285 154 D C 0.649 177.006 176.300 0.095 0.000 1.359 154 D CA 0.137 54.218 54.000 0.134 0.000 0.818 154 D CB -0.048 40.804 40.800 0.087 0.000 1.108 154 D HN 0.753 nan 8.370 nan 0.000 0.474 155 G N 1.069 109.932 108.800 0.104 0.000 2.601 155 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 155 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 155 G C -2.432 172.480 174.900 0.020 0.000 1.294 155 G CA -0.711 44.422 45.100 0.056 0.000 0.912 155 G HN 0.325 nan 8.290 nan 0.000 0.574 156 P HA 0.388 nan 4.420 nan 0.000 0.265 156 P C 0.458 177.754 177.300 -0.007 0.000 1.193 156 P CA 1.687 64.777 63.100 -0.017 0.000 0.765 156 P CB 1.050 32.737 31.700 -0.021 0.000 0.823 157 S N 1.791 117.486 115.700 -0.008 0.000 3.799 157 S HA 0.058 4.529 4.470 0.000 0.000 0.726 157 S C 0.787 175.400 174.600 0.021 0.000 1.480 157 S CA 1.359 59.567 58.200 0.014 0.000 1.488 157 S CB -1.403 61.800 63.200 0.004 0.000 0.408 157 S HN 1.212 nan 8.310 nan 0.000 0.868 158 G N 1.694 110.514 108.800 0.032 0.000 2.552 158 G HA2 -0.239 3.722 3.960 0.000 0.000 0.267 158 G HA3 -0.239 3.722 3.960 0.000 0.000 0.267 158 G C -0.029 174.884 174.900 0.021 0.000 1.174 158 G CA -0.058 45.062 45.100 0.033 0.000 0.955 158 G HN 1.575 nan 8.290 nan 0.000 0.546 159 L N 2.055 123.311 121.223 0.056 0.000 2.485 159 L HA 0.421 4.761 4.340 0.000 0.000 0.275 159 L C 1.874 178.734 176.870 -0.017 0.000 1.207 159 L CA 0.609 55.509 54.840 0.101 0.000 0.855 159 L CB 0.600 42.817 42.059 0.263 0.000 1.114 159 L HN 0.685 nan 8.230 nan 0.000 0.485 160 L N 0.614 121.777 121.223 -0.100 0.000 2.694 160 L HA 0.729 5.070 4.340 0.000 0.000 0.228 160 L C 0.479 177.240 176.870 -0.181 0.000 1.048 160 L CA -0.114 54.548 54.840 -0.297 0.000 0.887 160 L CB 0.224 41.853 42.059 -0.716 0.000 1.265 160 L HN 0.589 nan 8.230 nan 0.000 0.492 161 A N 0.019 122.790 122.820 -0.081 0.000 2.610 161 A HA 0.782 5.102 4.320 0.000 0.000 0.291 161 A C -1.753 175.843 177.584 0.020 0.000 1.086 161 A CA -0.141 51.737 52.037 -0.265 0.000 0.677 161 A CB 0.996 19.463 19.000 -0.888 0.000 1.278 161 A HN 0.611 nan 8.150 nan 0.000 0.414 162 H N -1.670 117.362 119.070 -0.064 0.000 3.060 162 H HA 0.872 5.428 4.556 0.000 0.000 0.330 162 H C -0.999 174.223 175.328 -0.178 0.000 1.305 162 H CA -0.217 55.795 56.048 -0.061 0.000 1.209 162 H CB 0.805 30.585 29.762 0.030 0.000 1.913 162 H HN 1.720 nan 8.280 nan 0.000 0.534 163 A N 1.680 124.510 122.820 0.017 0.000 2.515 163 A HA 0.696 5.016 4.320 0.000 0.000 0.296 163 A C -1.693 175.756 177.584 -0.225 0.000 1.094 163 A CA -0.873 51.161 52.037 -0.005 0.000 0.718 163 A CB 1.176 20.263 19.000 0.146 0.000 1.307 163 A HN 0.434 nan 8.150 nan 0.000 0.408 164 F N 1.589 121.554 119.950 0.026 0.000 2.397 164 F HA 0.524 5.051 4.527 0.000 0.000 0.331 164 F C -1.630 174.165 175.800 -0.008 0.000 1.090 164 F CA -1.940 56.042 58.000 -0.030 0.000 1.065 164 F CB 1.437 40.440 39.000 0.005 0.000 1.184 164 F HN 0.348 nan 8.300 nan 0.000 0.499 165 P HA 0.097 nan 4.420 nan 0.000 0.271 165 P C -2.716 174.528 177.300 -0.093 0.000 1.244 165 P CA -1.415 61.681 63.100 -0.006 0.000 0.793 165 P CB -0.182 31.477 31.700 -0.069 0.000 0.984 166 P HA 0.202 nan 4.420 nan 0.000 0.262 166 P C 0.337 177.185 177.300 -0.754 0.000 1.182 166 P CA 1.233 63.782 63.100 -0.919 0.000 0.761 166 P CB -0.257 30.790 31.700 -1.088 0.000 0.795 167 G N 3.297 111.562 108.800 -0.892 0.000 2.327 167 G HA2 0.304 4.265 3.960 0.000 0.000 0.291 167 G HA3 0.304 4.265 3.960 0.000 0.000 0.291 167 G C -3.335 171.487 174.900 -0.130 0.000 1.290 167 G CA -0.796 44.069 45.100 -0.392 0.000 0.857 167 G HN 0.307 nan 8.290 nan 0.000 0.520 168 P HA 0.326 nan 4.420 nan 0.000 0.276 168 P C 0.460 177.794 177.300 0.057 0.000 1.261 168 P CA 0.169 63.300 63.100 0.052 0.000 0.800 168 P CB 0.838 32.558 31.700 0.033 0.000 1.066 169 N N -0.912 117.827 118.700 0.064 0.000 1.276 169 N HA -0.341 4.399 4.740 0.000 0.000 0.137 169 N C 1.138 176.644 175.510 -0.006 0.000 0.642 169 N CA 2.096 55.177 53.050 0.051 0.000 0.986 169 N CB -2.352 36.214 38.487 0.131 0.000 1.277 169 N HN 0.463 nan 8.380 nan 0.000 0.495 170 Y N 1.297 121.494 120.300 -0.172 0.000 2.315 170 Y HA 0.070 4.620 4.550 0.000 0.000 0.288 170 Y C 2.021 177.749 175.900 -0.286 0.000 1.154 170 Y CA 1.148 59.018 58.100 -0.384 0.000 1.229 170 Y CB -0.838 37.137 38.460 -0.809 0.000 0.980 170 Y HN 0.492 nan 8.280 nan 0.000 0.540 171 G N -0.472 108.336 108.800 0.014 0.000 2.265 171 G HA2 0.298 4.258 3.960 0.000 0.000 0.240 171 G HA3 0.298 4.258 3.960 0.000 0.000 0.240 171 G C 1.202 176.231 174.900 0.215 0.000 1.270 171 G CA 0.460 45.610 45.100 0.083 0.000 0.901 171 G HN 0.722 nan 8.290 nan 0.000 0.507 172 G N 2.364 111.345 108.800 0.303 0.000 2.320 172 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 172 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 172 G C 0.385 175.504 174.900 0.365 0.000 1.033 172 G CA 0.450 45.840 45.100 0.483 0.000 0.620 172 G HN 0.839 nan 8.290 nan 0.000 0.517 173 D N 1.161 121.736 120.400 0.292 0.000 2.390 173 D HA 0.537 5.178 4.640 0.000 0.000 0.236 173 D C 0.559 177.004 176.300 0.242 0.000 1.189 173 D CA 1.376 55.505 54.000 0.215 0.000 0.887 173 D CB 0.976 41.819 40.800 0.071 0.000 1.198 173 D HN 1.133 nan 8.370 nan 0.000 0.444 174 A N 1.614 124.545 122.820 0.185 0.000 2.375 174 A HA 0.477 4.797 4.320 0.000 0.000 0.295 174 A C -1.189 176.559 177.584 0.274 0.000 1.066 174 A CA -0.647 51.498 52.037 0.179 0.000 0.722 174 A CB 0.769 19.983 19.000 0.356 0.000 1.206 174 A HN 0.661 nan 8.150 nan 0.000 0.435 175 H N 0.665 119.696 119.070 -0.065 0.000 2.524 175 H HA 0.609 5.165 4.556 0.000 0.000 0.353 175 H C -1.551 173.656 175.328 -0.202 0.000 1.136 175 H CA -0.580 55.418 56.048 -0.084 0.000 1.193 175 H CB 2.043 31.716 29.762 -0.148 0.000 1.558 175 H HN 0.585 nan 8.280 nan 0.000 0.515 176 F N 1.103 120.915 119.950 -0.229 0.000 2.507 176 F HA 0.078 4.605 4.527 0.000 0.000 0.328 176 F C 0.120 175.733 175.800 -0.312 0.000 1.136 176 F CA -1.044 56.726 58.000 -0.384 0.000 0.930 176 F CB 1.523 39.982 39.000 -0.901 0.000 1.166 176 F HN 0.522 nan 8.300 nan 0.000 0.436 177 D N 2.770 122.775 120.400 -0.658 0.000 2.412 177 D HA -0.058 4.583 4.640 0.000 0.000 0.257 177 D C 0.489 176.866 176.300 0.130 0.000 1.217 177 D CA 0.624 54.103 54.000 -0.868 0.000 0.897 177 D CB 0.695 40.730 40.800 -1.275 0.000 1.132 177 D HN 0.473 nan 8.370 nan 0.000 0.493 178 D N 2.347 122.848 120.400 0.168 0.000 2.340 178 D HA -0.043 4.598 4.640 0.000 0.000 0.220 178 D C 0.388 176.778 176.300 0.150 0.000 1.039 178 D CA 0.100 54.279 54.000 0.298 0.000 0.866 178 D CB 0.376 41.315 40.800 0.232 0.000 0.913 178 D HN 0.425 nan 8.370 nan 0.000 0.523 179 D N 0.281 120.716 120.400 0.058 0.000 2.340 179 D HA -0.006 4.634 4.640 0.000 0.000 0.220 179 D C 0.149 176.423 176.300 -0.044 0.000 1.039 179 D CA 0.441 54.450 54.000 0.014 0.000 0.866 179 D CB 0.602 41.411 40.800 0.015 0.000 0.913 179 D HN 0.183 nan 8.370 nan 0.000 0.523 180 E N 0.097 120.246 120.200 -0.085 0.000 2.191 180 E HA 0.254 4.604 4.350 0.000 0.000 0.274 180 E C -0.244 176.113 176.600 -0.406 0.000 0.948 180 E CA -0.315 55.924 56.400 -0.269 0.000 0.802 180 E CB 1.682 31.104 29.700 -0.463 0.000 1.137 180 E HN -0.200 nan 8.360 nan 0.000 0.397 181 T N 2.547 116.864 114.554 -0.395 0.000 2.749 181 T HA 0.249 4.599 4.350 0.000 0.000 0.295 181 T C -0.477 173.970 174.700 -0.421 0.000 0.936 181 T CA -0.308 61.612 62.100 -0.300 0.000 1.060 181 T CB 0.038 68.784 68.868 -0.204 0.000 0.904 181 T HN 0.181 nan 8.240 nan 0.000 0.500 182 W N 1.892 123.198 121.300 0.010 0.000 2.496 182 W HA 0.598 5.259 4.660 0.000 0.000 0.327 182 W C 0.712 177.212 176.519 -0.031 0.000 1.086 182 W CA -0.550 56.809 57.345 0.022 0.000 1.222 182 W CB 1.399 30.883 29.460 0.039 0.000 1.304 182 W HN 0.466 nan 8.180 nan 0.000 0.547 183 T N -0.326 114.348 114.554 0.200 0.000 2.841 183 T HA 0.277 4.627 4.350 0.000 0.000 0.296 183 T C 0.748 175.509 174.700 0.101 0.000 1.166 183 T CA -0.264 61.888 62.100 0.086 0.000 1.007 183 T CB 1.242 70.107 68.868 -0.004 0.000 1.253 183 T HN 0.404 nan 8.240 nan 0.000 0.511 184 S N 0.522 116.257 115.700 0.059 0.000 2.548 184 S HA 0.221 4.691 4.470 0.000 0.000 0.215 184 S C 1.143 175.801 174.600 0.097 0.000 0.976 184 S CA 0.711 58.953 58.200 0.069 0.000 0.908 184 S CB -0.293 62.925 63.200 0.029 0.000 0.781 184 S HN 0.784 nan 8.310 nan 0.000 0.519 185 S N 1.973 117.711 115.700 0.065 0.000 4.359 185 S HA 0.453 4.923 4.470 0.000 0.000 0.202 185 S C 1.297 175.820 174.600 -0.128 0.000 1.078 185 S CA 0.342 58.579 58.200 0.062 0.000 1.776 185 S CB 0.106 63.318 63.200 0.020 0.000 0.891 185 S HN 0.515 nan 8.310 nan 0.000 0.780 186 S N -0.249 115.264 115.700 -0.311 0.000 2.554 186 S HA 0.316 4.786 4.470 0.000 0.000 0.227 186 S C 0.755 175.117 174.600 -0.396 0.000 1.050 186 S CA -0.257 57.525 58.200 -0.696 0.000 0.927 186 S CB -0.562 62.173 63.200 -0.775 0.000 0.859 186 S HN 0.531 nan 8.310 nan 0.000 0.494 187 K N 2.538 122.798 120.400 -0.235 0.000 2.360 187 K HA 0.372 4.693 4.320 0.000 0.000 0.225 187 K C 0.534 177.002 176.600 -0.220 0.000 1.246 187 K CA 0.602 56.773 56.287 -0.193 0.000 1.198 187 K CB -1.083 31.341 32.500 -0.126 0.000 1.348 187 K HN 0.587 nan 8.250 nan 0.000 0.232 188 G N 1.395 110.007 108.800 -0.312 0.000 2.236 188 G HA2 -0.139 3.821 3.960 0.000 0.000 0.231 188 G HA3 -0.139 3.821 3.960 0.000 0.000 0.231 188 G C -1.738 172.853 174.900 -0.515 0.000 1.334 188 G CA -0.928 43.920 45.100 -0.421 0.000 1.137 188 G HN 0.282 nan 8.290 nan 0.000 0.482 189 Y N 0.883 120.911 120.300 -0.453 0.000 2.323 189 Y HA 0.552 5.103 4.550 0.000 0.000 0.331 189 Y C 0.740 176.619 175.900 -0.035 0.000 1.092 189 Y CA -0.329 57.481 58.100 -0.484 0.000 1.150 189 Y CB 1.595 39.519 38.460 -0.894 0.000 1.200 189 Y HN 0.557 nan 8.280 nan 0.000 0.472 190 N N 2.860 121.773 118.700 0.355 0.000 2.431 190 N HA -0.003 4.738 4.740 0.000 0.000 0.265 190 N C 0.665 176.445 175.510 0.449 0.000 1.184 190 N CA -0.052 53.236 53.050 0.397 0.000 0.943 190 N CB 0.642 39.429 38.487 0.500 0.000 1.080 190 N HN 0.683 nan 8.380 nan 0.000 0.477 191 L N 5.407 126.869 121.223 0.398 0.000 2.042 191 L HA -0.047 4.293 4.340 0.000 0.000 0.210 191 L C 1.628 178.535 176.870 0.063 0.000 1.076 191 L CA 1.689 56.669 54.840 0.234 0.000 0.749 191 L CB -1.020 41.018 42.059 -0.035 0.000 0.893 191 L HN 0.735 nan 8.230 nan 0.000 0.432 192 F N -0.469 119.466 119.950 -0.025 0.000 2.102 192 F HA -0.208 4.319 4.527 0.000 0.000 0.298 192 F C 2.015 177.756 175.800 -0.099 0.000 1.105 192 F CA 1.782 59.725 58.000 -0.096 0.000 1.239 192 F CB -0.554 38.395 39.000 -0.085 0.000 0.991 192 F HN 0.058 nan 8.300 nan 0.000 0.474 193 L N -0.483 120.422 121.223 -0.530 0.000 2.056 193 L HA -0.164 4.176 4.340 0.000 0.000 0.207 193 L C 2.412 179.150 176.870 -0.219 0.000 1.078 193 L CA 0.963 55.433 54.840 -0.617 0.000 0.749 193 L CB -0.747 41.209 42.059 -0.172 0.000 0.901 193 L HN 0.051 nan 8.230 nan 0.000 0.433 194 V N 0.061 120.030 119.914 0.092 0.000 2.358 194 V HA -0.250 3.870 4.120 0.000 0.000 0.246 194 V C 2.743 178.874 176.094 0.061 0.000 1.047 194 V CA 1.722 64.137 62.300 0.191 0.000 1.035 194 V CB -0.845 31.236 31.823 0.430 0.000 0.658 194 V HN 0.459 nan 8.190 nan 0.000 0.452 195 A N 0.117 122.909 122.820 -0.047 0.000 1.902 195 A HA -0.106 4.214 4.320 0.000 0.000 0.217 195 A C 2.442 179.560 177.584 -0.777 0.000 1.181 195 A CA 2.053 53.859 52.037 -0.385 0.000 0.623 195 A CB -0.788 17.993 19.000 -0.364 0.000 0.818 195 A HN 0.558 nan 8.150 nan 0.000 0.443 196 A N -0.849 121.657 122.820 -0.522 0.000 1.883 196 A HA -0.210 4.110 4.320 0.000 0.000 0.217 196 A C 2.034 179.658 177.584 0.068 0.000 1.186 196 A CA 2.169 54.028 52.037 -0.297 0.000 0.624 196 A CB -0.939 17.674 19.000 -0.645 0.000 0.822 196 A HN 0.797 nan 8.150 nan 0.000 0.444 197 H N -0.394 118.619 119.070 -0.094 0.000 2.353 197 H HA -0.075 4.482 4.556 0.000 0.000 0.300 197 H C 1.921 177.195 175.328 -0.090 0.000 1.090 197 H CA 1.806 57.862 56.048 0.013 0.000 1.327 197 H CB 0.082 29.849 29.762 0.007 0.000 1.383 197 H HN 0.386 nan 8.280 nan 0.000 0.508 198 E N 0.130 120.315 120.200 -0.026 0.000 2.204 198 E HA -0.145 4.205 4.350 0.000 0.000 0.194 198 E C 1.999 178.619 176.600 0.033 0.000 0.989 198 E CA 0.778 57.160 56.400 -0.030 0.000 0.824 198 E CB -0.279 29.375 29.700 -0.077 0.000 0.756 198 E HN 0.640 nan 8.360 nan 0.000 0.477 199 F N 0.196 120.084 119.950 -0.102 0.000 2.661 199 F HA 0.031 4.558 4.527 0.000 0.000 0.298 199 F C 2.287 177.824 175.800 -0.437 0.000 1.137 199 F CA 0.057 57.920 58.000 -0.229 0.000 1.454 199 F CB 0.065 38.839 39.000 -0.377 0.000 1.103 199 F HN 0.097 nan 8.300 nan 0.000 0.577 200 G N -0.548 108.090 108.800 -0.270 0.000 2.443 200 G HA2 -0.187 3.774 3.960 0.000 0.000 0.219 200 G HA3 -0.187 3.774 3.960 0.000 0.000 0.219 200 G C 1.301 175.942 174.900 -0.432 0.000 1.131 200 G CA 0.533 45.248 45.100 -0.641 0.000 0.775 200 G HN 0.322 nan 8.290 nan 0.000 0.547 201 H N 0.549 119.522 119.070 -0.161 0.000 2.399 201 H HA 0.116 4.673 4.556 0.000 0.000 0.300 201 H C 2.884 178.202 175.328 -0.018 0.000 1.048 201 H CA 1.053 57.037 56.048 -0.106 0.000 1.370 201 H CB -0.304 29.398 29.762 -0.100 0.000 1.428 201 H HN 0.239 nan 8.280 nan 0.000 0.534 202 S N 0.703 116.515 115.700 0.186 0.000 2.419 202 S HA -0.063 4.407 4.470 0.000 0.000 0.235 202 S C 2.144 176.973 174.600 0.381 0.000 1.019 202 S CA 0.722 59.091 58.200 0.281 0.000 0.982 202 S CB -0.111 63.276 63.200 0.311 0.000 0.789 202 S HN 0.276 nan 8.310 nan 0.000 0.490 203 L N -0.243 121.107 121.223 0.212 0.000 2.554 203 L HA 0.269 4.609 4.340 0.000 0.000 0.225 203 L C 1.477 178.507 176.870 0.266 0.000 1.104 203 L CA 0.443 55.482 54.840 0.332 0.000 0.866 203 L CB 0.111 42.198 42.059 0.047 0.000 1.047 203 L HN 0.493 nan 8.230 nan 0.000 0.468 204 G N 0.488 109.338 108.800 0.083 0.000 2.147 204 G HA2 -0.142 3.818 3.960 0.000 0.000 0.128 204 G HA3 -0.142 3.818 3.960 0.000 0.000 0.128 204 G C -0.269 174.629 174.900 -0.003 0.000 1.026 204 G CA -0.677 44.435 45.100 0.019 0.000 0.693 204 G HN 0.081 nan 8.290 nan 0.000 0.499 205 L N 1.020 122.235 121.223 -0.013 0.000 2.307 205 L HA 0.594 4.934 4.340 0.000 0.000 0.284 205 L C 0.137 177.077 176.870 0.116 0.000 1.023 205 L CA -0.911 53.935 54.840 0.010 0.000 0.810 205 L CB 1.602 43.619 42.059 -0.070 0.000 1.231 205 L HN 0.208 nan 8.230 nan 0.000 0.423 206 D N 0.568 121.041 120.400 0.123 0.000 2.432 206 D HA 0.185 4.826 4.640 0.000 0.000 0.258 206 D C -0.058 176.380 176.300 0.230 0.000 1.146 206 D CA -0.220 53.853 54.000 0.123 0.000 1.015 206 D CB 0.685 41.514 40.800 0.050 0.000 1.107 206 D HN 0.373 nan 8.370 nan 0.000 0.529 207 H N -0.190 118.993 119.070 0.189 0.000 2.897 207 H HA 0.191 4.747 4.556 0.000 0.000 0.347 207 H C -0.101 175.316 175.328 0.148 0.000 1.068 207 H CA -0.150 56.001 56.048 0.172 0.000 1.426 207 H CB 0.741 30.564 29.762 0.102 0.000 1.410 207 H HN 0.077 nan 8.280 nan 0.000 0.597 208 S N 1.043 116.929 115.700 0.309 0.000 2.617 208 S HA 0.134 4.605 4.470 0.000 0.000 0.283 208 S C 0.920 175.676 174.600 0.259 0.000 1.189 208 S CA -0.883 57.486 58.200 0.281 0.000 1.036 208 S CB 1.050 64.450 63.200 0.333 0.000 1.014 208 S HN 0.659 nan 8.310 nan 0.000 0.522 209 K N 0.985 121.527 120.400 0.236 0.000 2.393 209 K HA 0.073 4.393 4.320 0.000 0.000 0.193 209 K C -0.231 176.591 176.600 0.371 0.000 1.026 209 K CA 0.066 56.507 56.287 0.256 0.000 1.064 209 K CB 0.118 32.705 32.500 0.144 0.000 0.833 209 K HN 0.532 nan 8.250 nan 0.000 0.521 210 D N 2.250 122.840 120.400 0.317 0.000 2.344 210 D HA 0.016 4.656 4.640 0.000 0.000 0.253 210 D C -1.529 174.813 176.300 0.070 0.000 1.255 210 D CA -2.218 51.888 54.000 0.178 0.000 0.894 210 D CB 1.298 42.184 40.800 0.143 0.000 1.067 210 D HN -0.021 nan 8.370 nan 0.000 0.492 211 P HA -0.106 nan 4.420 nan 0.000 0.222 211 P C 0.896 177.771 177.300 -0.707 0.000 1.142 211 P CA 0.756 63.142 63.100 -1.190 0.000 0.788 211 P CB 0.289 31.584 31.700 -0.676 0.000 0.767 212 G N -1.269 107.358 108.800 -0.287 0.000 3.393 212 G HA2 0.429 4.390 3.960 0.000 0.000 0.255 212 G HA3 0.429 4.390 3.960 0.000 0.000 0.255 212 G C 0.428 175.307 174.900 -0.035 0.000 1.097 212 G CA 0.145 45.153 45.100 -0.153 0.000 0.780 212 G HN 0.442 nan 8.290 nan 0.000 0.540 213 A N 0.030 122.877 122.820 0.044 0.000 2.316 213 A HA 0.586 4.906 4.320 0.000 0.000 0.284 213 A C 1.203 178.932 177.584 0.241 0.000 1.115 213 A CA -0.570 51.569 52.037 0.171 0.000 0.812 213 A CB 0.980 20.136 19.000 0.260 0.000 1.064 213 A HN 0.345 nan 8.150 nan 0.000 0.489 214 L N 1.647 123.027 121.223 0.261 0.000 2.141 214 L HA -0.033 4.307 4.340 0.000 0.000 0.209 214 L C 1.570 178.730 176.870 0.483 0.000 1.094 214 L CA 1.859 56.896 54.840 0.328 0.000 0.763 214 L CB -0.355 41.889 42.059 0.307 0.000 0.908 214 L HN 0.636 nan 8.230 nan 0.000 0.437 215 M N -0.972 118.880 119.600 0.421 0.000 2.563 215 M HA 0.092 4.572 4.480 0.000 0.000 0.231 215 M C 0.328 176.927 176.300 0.498 0.000 1.136 215 M CA -0.494 55.054 55.300 0.414 0.000 1.026 215 M CB -1.462 31.291 32.600 0.255 0.000 1.597 215 M HN 0.121 nan 8.290 nan 0.000 0.495 216 F N 3.930 124.019 119.950 0.232 0.000 2.553 216 F HA 0.105 4.632 4.527 0.000 0.000 0.356 216 F C -1.123 174.632 175.800 -0.075 0.000 1.142 216 F CA -1.193 56.851 58.000 0.073 0.000 1.322 216 F CB 0.764 39.791 39.000 0.045 0.000 1.126 216 F HN 0.024 nan 8.300 nan 0.000 0.599 217 P HA 0.017 nan 4.420 nan 0.000 0.247 217 P C -0.297 176.820 177.300 -0.305 0.000 1.225 217 P CA 1.082 63.711 63.100 -0.785 0.000 0.768 217 P CB -0.167 30.950 31.700 -0.973 0.000 1.020 218 I N 0.203 120.773 120.570 0.000 0.000 2.362 218 I HA 0.222 4.392 4.170 0.000 0.000 0.289 218 I C 0.136 176.353 176.117 0.167 0.000 0.994 218 I CA -1.460 59.942 61.300 0.170 0.000 1.158 218 I CB 1.209 39.419 38.000 0.349 0.000 1.315 218 I HN -0.154 nan 8.210 nan 0.000 0.451 219 Y N 6.990 127.315 120.300 0.041 0.000 2.511 219 Y HA 0.280 4.830 4.550 0.000 0.000 0.332 219 Y C 0.410 176.378 175.900 0.115 0.000 1.177 219 Y CA 0.199 58.338 58.100 0.065 0.000 1.422 219 Y CB 0.742 39.272 38.460 0.116 0.000 1.271 219 Y HN 0.617 nan 8.280 nan 0.000 0.550 220 T N 4.408 118.505 114.554 -0.761 0.000 2.952 220 T HA 0.304 4.655 4.350 0.000 0.000 0.305 220 T C -1.930 172.461 174.700 -0.515 0.000 1.064 220 T CA -0.721 61.093 62.100 -0.476 0.000 1.008 220 T CB 0.835 69.593 68.868 -0.184 0.000 1.078 220 T HN 0.609 nan 8.240 nan 0.000 0.459 221 Y N 3.393 123.480 120.300 -0.355 0.000 2.356 221 Y HA 0.423 4.973 4.550 0.001 0.000 0.334 221 Y C 1.565 177.426 175.900 -0.065 0.000 0.958 221 Y CA -0.405 57.596 58.100 -0.166 0.000 1.196 221 Y CB 1.726 40.173 38.460 -0.022 0.000 1.137 221 Y HN 0.964 nan 8.280 nan 0.000 0.485 222 T N 0.420 114.703 114.554 -0.451 0.000 2.978 222 T HA 0.165 4.515 4.350 0.000 0.000 0.262 222 T C 1.568 176.049 174.700 -0.364 0.000 1.063 222 T CA 0.776 62.694 62.100 -0.302 0.000 1.140 222 T CB -0.318 68.437 68.868 -0.189 0.000 0.886 222 T HN 1.308 nan 8.240 nan 0.000 0.470 223 G N 0.891 109.233 108.800 -0.764 0.000 2.157 223 G HA2 -0.208 3.752 3.960 0.000 0.000 0.248 223 G HA3 -0.208 3.752 3.960 0.000 0.000 0.248 223 G C -0.113 174.662 174.900 -0.209 0.000 0.979 223 G CA -0.004 44.840 45.100 -0.426 0.000 0.650 223 G HN 0.649 nan 8.290 nan 0.000 0.529 224 K N 0.650 120.925 120.400 -0.208 0.000 2.172 224 K HA 0.663 4.984 4.320 0.000 0.000 0.276 224 K C 1.277 177.839 176.600 -0.063 0.000 1.013 224 K CA 0.324 56.562 56.287 -0.081 0.000 0.913 224 K CB 1.544 34.025 32.500 -0.033 0.000 1.055 224 K HN 0.055 nan 8.250 nan 0.000 0.461 225 S N 2.228 117.881 115.700 -0.078 0.000 2.402 225 S HA -0.057 4.413 4.470 0.000 0.000 0.229 225 S C 0.219 174.669 174.600 -0.250 0.000 1.021 225 S CA 0.772 58.864 58.200 -0.181 0.000 0.974 225 S CB -0.046 62.986 63.200 -0.281 0.000 0.800 225 S HN 0.495 nan 8.310 nan 0.000 0.484 226 H N -0.616 118.471 119.070 0.028 0.000 2.479 226 H HA 0.391 4.947 4.556 0.001 0.000 0.335 226 H C -1.378 174.025 175.328 0.124 0.000 1.142 226 H CA -0.502 55.576 56.048 0.050 0.000 1.234 226 H CB 1.130 30.897 29.762 0.009 0.000 1.503 226 H HN 0.312 nan 8.280 nan 0.000 0.510 227 F N 3.331 123.365 119.950 0.141 0.000 2.499 227 F HA 0.335 4.862 4.527 0.001 0.000 0.333 227 F C -0.961 174.890 175.800 0.085 0.000 1.138 227 F CA -0.653 57.423 58.000 0.127 0.000 0.945 227 F CB 1.037 40.195 39.000 0.263 0.000 1.181 227 F HN 0.318 nan 8.300 nan 0.000 0.435 228 M N 7.260 126.458 119.600 -0.670 0.000 2.205 228 M HA 0.323 4.803 4.480 0.000 0.000 0.344 228 M C -1.333 174.464 176.300 -0.838 0.000 1.085 228 M CA -1.257 53.735 55.300 -0.515 0.000 1.001 228 M CB 1.519 33.941 32.600 -0.295 0.000 1.626 228 M HN 0.709 nan 8.290 nan 0.000 0.442 229 L N 8.744 129.682 121.223 -0.474 0.000 2.500 229 L HA 0.275 4.615 4.340 0.000 0.000 0.272 229 L C -2.273 174.465 176.870 -0.220 0.000 1.149 229 L CA -0.792 53.860 54.840 -0.312 0.000 0.897 229 L CB 0.046 42.020 42.059 -0.142 0.000 1.178 229 L HN 0.427 nan 8.230 nan 0.000 0.473 230 P HA 0.019 nan 4.420 nan 0.000 0.267 230 P C 0.101 177.395 177.300 -0.012 0.000 1.200 230 P CA -0.007 63.040 63.100 -0.088 0.000 0.772 230 P CB 0.599 32.272 31.700 -0.045 0.000 0.855 231 D N 1.779 122.181 120.400 0.003 0.000 2.133 231 D HA -0.263 4.377 4.640 0.000 0.000 0.192 231 D C 1.403 177.762 176.300 0.099 0.000 1.001 231 D CA 1.883 55.909 54.000 0.043 0.000 0.844 231 D CB -0.443 40.383 40.800 0.042 0.000 0.944 231 D HN 0.453 nan 8.370 nan 0.000 0.447 232 D N -0.228 120.246 120.400 0.123 0.000 2.126 232 D HA -0.199 4.441 4.640 0.000 0.000 0.190 232 D C 1.564 178.004 176.300 0.232 0.000 1.001 232 D CA 1.811 55.940 54.000 0.215 0.000 0.841 232 D CB -0.183 40.741 40.800 0.206 0.000 0.949 232 D HN 0.305 nan 8.370 nan 0.000 0.446 233 D N -0.386 120.127 120.400 0.188 0.000 2.084 233 D HA -0.131 4.509 4.640 0.000 0.000 0.194 233 D C 2.416 178.826 176.300 0.184 0.000 0.990 233 D CA 1.016 55.150 54.000 0.223 0.000 0.826 233 D CB -0.392 40.532 40.800 0.207 0.000 0.971 233 D HN 0.178 nan 8.370 nan 0.000 0.453 234 V N 1.859 121.845 119.914 0.120 0.000 2.277 234 V HA -0.292 3.828 4.120 0.000 0.000 0.253 234 V C 2.650 178.791 176.094 0.078 0.000 1.067 234 V CA 1.725 64.090 62.300 0.108 0.000 1.047 234 V CB -0.553 31.310 31.823 0.066 0.000 0.649 234 V HN 0.185 nan 8.190 nan 0.000 0.447 235 Q N 0.063 119.893 119.800 0.050 0.000 2.061 235 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 235 Q C 2.467 178.239 176.000 -0.380 0.000 0.984 235 Q CA 2.102 57.895 55.803 -0.018 0.000 0.846 235 Q CB -1.042 27.810 28.738 0.189 0.000 0.902 235 Q HN 0.706 nan 8.270 nan 0.000 0.421 236 G N 0.723 109.123 108.800 -0.666 0.000 2.422 236 G HA2 -0.241 3.720 3.960 0.000 0.000 0.218 236 G HA3 -0.241 3.720 3.960 0.000 0.000 0.218 236 G C 1.491 176.189 174.900 -0.337 0.000 1.146 236 G CA 0.689 45.171 45.100 -1.030 0.000 0.769 236 G HN 0.324 nan 8.290 nan 0.000 0.547 237 I N 0.417 120.980 120.570 -0.012 0.000 2.353 237 I HA -0.039 4.132 4.170 0.000 0.000 0.248 237 I C 2.740 178.951 176.117 0.158 0.000 1.119 237 I CA 1.128 62.539 61.300 0.185 0.000 1.417 237 I CB -0.116 38.172 38.000 0.480 0.000 1.078 237 I HN 0.234 nan 8.210 nan 0.000 0.421 238 Q N -0.507 119.343 119.800 0.083 0.000 2.311 238 Q HA -0.089 4.251 4.340 0.000 0.000 0.203 238 Q C 2.210 178.214 176.000 0.006 0.000 0.954 238 Q CA 1.339 57.191 55.803 0.082 0.000 0.885 238 Q CB -0.218 28.566 28.738 0.077 0.000 0.963 238 Q HN 0.640 nan 8.270 nan 0.000 0.471 239 S N 0.347 116.002 115.700 -0.075 0.000 2.442 239 S HA -0.081 4.389 4.470 0.000 0.000 0.236 239 S C 1.781 176.315 174.600 -0.109 0.000 1.007 239 S CA 0.781 58.937 58.200 -0.072 0.000 0.965 239 S CB -0.144 62.993 63.200 -0.106 0.000 0.773 239 S HN 0.266 nan 8.310 nan 0.000 0.504 240 L N -1.763 119.345 121.223 -0.192 0.000 2.269 240 L HA 0.289 4.629 4.340 0.000 0.000 0.200 240 L C 1.659 178.202 176.870 -0.545 0.000 1.069 240 L CA 0.669 55.252 54.840 -0.429 0.000 0.804 240 L CB -0.126 41.536 42.059 -0.662 0.000 0.987 240 L HN 0.242 nan 8.230 nan 0.000 0.468 241 Y N -0.156 120.170 120.300 0.043 0.000 2.481 241 Y HA 0.487 5.037 4.550 0.000 0.000 0.247 241 Y C 1.224 177.153 175.900 0.049 0.000 1.151 241 Y CA -0.013 58.119 58.100 0.054 0.000 1.238 241 Y CB 0.254 38.760 38.460 0.077 0.000 1.179 241 Y HN 0.143 nan 8.280 nan 0.000 0.524 242 G N 1.351 110.234 108.800 0.139 0.000 2.795 242 G HA2 -0.172 3.788 3.960 0.000 0.000 0.664 242 G HA3 -0.172 3.788 3.960 0.000 0.000 0.664 242 G C -2.886 172.089 174.900 0.125 0.000 1.381 242 G CA -0.846 44.318 45.100 0.106 0.000 0.853 242 G HN 0.025 nan 8.290 nan 0.000 0.545 243 P HA 0.000 nan 4.420 nan 0.000 0.216 243 P CA 0.000 63.154 63.100 0.091 0.000 0.800 243 P CB 0.000 31.741 31.700 0.069 0.000 0.726