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_A DATA FIRST_RESID 79 DATA SEQUENCE YNVFXXXLKW 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 0.000 175.923 175.900 0.039 0.000 1.272 79 Y CA 0.000 58.146 58.100 0.077 0.000 1.940 79 Y CB 0.000 38.513 38.460 0.088 0.000 1.050 80 N N 0.471 119.319 118.700 0.246 0.000 2.425 80 N HA 0.645 5.385 4.740 0.001 0.000 0.289 80 N C -2.277 173.256 175.510 0.038 0.000 1.074 80 N CA -0.672 52.415 53.050 0.063 0.000 0.905 80 N CB 2.855 41.320 38.487 -0.036 0.000 1.586 80 N HN 0.522 nan 8.380 nan 0.000 0.490 81 V N 3.803 123.732 119.914 0.025 0.000 2.487 81 V HA 0.441 4.562 4.120 0.001 0.000 0.298 81 V C 0.029 176.088 176.094 -0.058 0.000 1.028 81 V CA -0.680 61.608 62.300 -0.020 0.000 0.860 81 V CB 0.989 32.877 31.823 0.109 0.000 0.991 81 V HN 0.532 nan 8.190 nan 0.000 0.427 87 K N 1.101 121.422 120.400 -0.132 0.000 2.313 87 K HA 0.587 4.907 4.320 0.001 0.000 0.235 87 K C -1.179 175.401 176.600 -0.032 0.000 1.035 87 K CA -0.966 55.271 56.287 -0.083 0.000 0.868 87 K CB 1.242 33.549 32.500 -0.321 0.000 1.232 87 K HN 0.159 nan 8.250 nan 0.000 0.459 88 W N 1.548 122.986 121.300 0.231 0.000 2.253 88 W HA 0.034 4.694 4.660 0.001 0.000 0.322 88 W C 1.450 178.052 176.519 0.138 0.000 1.342 88 W CA 0.077 57.521 57.345 0.165 0.000 1.218 88 W CB 0.882 30.429 29.460 0.145 0.000 1.205 88 W HN 0.825 nan 8.180 nan 0.000 0.551 89 S N 1.511 117.365 115.700 0.257 0.000 2.515 89 S HA -0.060 4.410 4.470 0.001 0.000 0.231 89 S C 0.375 175.072 174.600 0.160 0.000 0.987 89 S CA 0.282 58.575 58.200 0.154 0.000 0.936 89 S CB -0.402 62.852 63.200 0.089 0.000 0.766 89 S HN 0.520 nan 8.310 nan 0.000 0.528 90 K N -0.723 119.802 120.400 0.208 0.000 2.281 90 K HA 0.548 4.868 4.320 0.001 0.000 0.242 90 K C 0.330 176.965 176.600 0.057 0.000 0.971 90 K CA -1.079 55.270 56.287 0.103 0.000 0.834 90 K CB 1.024 33.556 32.500 0.054 0.000 1.181 90 K HN -0.187 nan 8.250 nan 0.000 0.435 91 M N 0.790 120.376 119.600 -0.024 0.000 2.466 91 M HA 0.071 4.551 4.480 0.001 0.000 0.265 91 M C -0.335 175.796 176.300 -0.281 0.000 1.122 91 M CA 0.665 55.895 55.300 -0.117 0.000 1.157 91 M CB -0.935 31.626 32.600 -0.064 0.000 1.352 91 M HN 0.677 nan 8.290 nan 0.000 0.464 92 N N 1.764 120.328 118.700 -0.227 0.000 2.415 92 N HA 0.412 5.152 4.740 0.001 0.000 0.246 92 N C -0.985 174.318 175.510 -0.346 0.000 1.078 92 N CA 0.056 52.932 53.050 -0.290 0.000 0.942 92 N CB 0.677 39.056 38.487 -0.180 0.000 1.140 92 N HN 0.136 nan 8.380 nan 0.000 0.501 93 L N 0.848 121.748 121.223 -0.539 0.000 2.334 93 L HA 0.641 4.982 4.340 0.001 0.000 0.270 93 L C 0.660 177.315 176.870 -0.358 0.000 1.018 93 L CA -0.991 53.524 54.840 -0.541 0.000 0.811 93 L CB 1.568 43.157 42.059 -0.783 0.000 1.271 93 L HN 0.420 nan 8.230 nan 0.000 0.443 94 T N -1.786 112.595 114.554 -0.289 0.000 2.932 94 T HA 0.715 5.065 4.350 0.001 0.000 0.289 94 T C -0.917 173.701 174.700 -0.138 0.000 1.039 94 T CA -0.676 61.300 62.100 -0.207 0.000 1.024 94 T CB 1.815 70.565 68.868 -0.197 0.000 1.090 94 T HN 0.571 nan 8.240 nan 0.000 0.496 95 Y N -0.959 119.160 120.300 -0.301 0.000 2.571 95 Y HA 0.812 5.363 4.550 0.001 0.000 0.341 95 Y C -0.890 174.888 175.900 -0.203 0.000 1.076 95 Y CA -1.438 56.492 58.100 -0.282 0.000 1.029 95 Y CB 1.747 39.957 38.460 -0.418 0.000 1.308 95 Y HN 0.994 nan 8.280 nan 0.000 0.461 96 R N 3.432 123.923 120.500 -0.014 0.000 2.673 96 R HA 0.654 4.995 4.340 0.001 0.000 0.281 96 R C -1.931 174.382 176.300 0.022 0.000 0.991 96 R CA -0.885 55.170 56.100 -0.075 0.000 0.896 96 R CB 1.692 31.952 30.300 -0.067 0.000 1.201 96 R HN 0.970 nan 8.270 nan 0.000 0.457 97 I N 5.524 126.114 120.570 0.034 0.000 2.313 97 I HA 0.120 4.291 4.170 0.001 0.000 0.286 97 I C 1.215 177.376 176.117 0.073 0.000 1.091 97 I CA -0.436 60.876 61.300 0.020 0.000 1.216 97 I CB 1.595 39.606 38.000 0.019 0.000 1.434 97 I HN 0.511 nan 8.210 nan 0.000 0.487 98 V N 5.479 125.436 119.914 0.071 0.000 2.343 98 V HA -0.175 3.946 4.120 0.001 0.000 0.247 98 V C 0.890 177.100 176.094 0.193 0.000 1.051 98 V CA 1.629 64.002 62.300 0.121 0.000 1.036 98 V CB -0.957 30.921 31.823 0.091 0.000 0.654 98 V HN 0.958 nan 8.190 nan 0.000 0.451 99 N N -2.230 116.583 118.700 0.188 0.000 2.774 99 N HA 0.474 5.215 4.740 0.001 0.000 0.264 99 N C -1.847 173.782 175.510 0.198 0.000 1.415 99 N CA -0.848 52.374 53.050 0.287 0.000 0.815 99 N CB 1.691 40.326 38.487 0.246 0.000 1.514 99 N HN 0.096 nan 8.380 nan 0.000 0.523 100 Y N -0.583 119.721 120.300 0.007 0.000 2.499 100 Y HA 0.367 4.917 4.550 0.001 0.000 0.347 100 Y C 0.599 176.141 175.900 -0.596 0.000 0.987 100 Y CA -0.920 56.974 58.100 -0.343 0.000 1.044 100 Y CB 2.349 40.492 38.460 -0.529 0.000 1.245 100 Y HN 0.512 nan 8.280 nan 0.000 0.461 101 T N 3.467 117.368 114.554 -1.089 0.000 2.899 101 T HA 0.163 4.514 4.350 0.001 0.000 0.295 101 T C -1.542 172.957 174.700 -0.334 0.000 1.033 101 T CA -1.838 59.791 62.100 -0.786 0.000 1.084 101 T CB 0.744 69.007 68.868 -1.008 0.000 0.979 101 T HN 0.519 nan 8.240 nan 0.000 0.532 102 P HA 0.124 nan 4.420 nan 0.000 0.241 102 P C 0.281 177.544 177.300 -0.062 0.000 1.191 102 P CA 0.370 63.420 63.100 -0.082 0.000 0.771 102 P CB 0.286 31.966 31.700 -0.033 0.000 0.929 103 D N -0.367 119.997 120.400 -0.059 0.000 2.317 103 D HA 0.064 4.705 4.640 0.001 0.000 0.211 103 D C 1.087 177.371 176.300 -0.028 0.000 0.966 103 D CA 1.054 55.043 54.000 -0.018 0.000 0.876 103 D CB 0.034 40.866 40.800 0.054 0.000 0.927 103 D HN 0.303 nan 8.370 nan 0.000 0.519 104 M N -1.005 118.556 119.600 -0.066 0.000 2.618 104 M HA 0.221 4.702 4.480 0.001 0.000 0.281 104 M C -0.252 176.022 176.300 -0.043 0.000 1.267 104 M CA -0.821 54.451 55.300 -0.047 0.000 0.845 104 M CB 2.516 35.083 32.600 -0.056 0.000 1.732 104 M HN -0.285 nan 8.290 nan 0.000 0.461 105 T N -3.207 111.348 114.554 0.002 0.000 2.899 105 T HA 0.238 4.589 4.350 0.001 0.000 0.295 105 T C 0.692 175.444 174.700 0.087 0.000 1.033 105 T CA -0.162 61.969 62.100 0.052 0.000 1.084 105 T CB 0.495 69.399 68.868 0.061 0.000 0.979 105 T HN 0.658 nan 8.240 nan 0.000 0.532 106 H N 0.715 119.766 119.070 -0.031 0.000 2.390 106 H HA -0.062 4.495 4.556 0.001 0.000 0.298 106 H C 2.560 177.986 175.328 0.164 0.000 1.106 106 H CA 2.072 58.104 56.048 -0.028 0.000 1.297 106 H CB -0.417 29.108 29.762 -0.395 0.000 1.375 106 H HN 0.680 nan 8.280 nan 0.000 0.509 107 S N -0.171 115.648 115.700 0.197 0.000 2.368 107 S HA -0.162 4.309 4.470 0.001 0.000 0.224 107 S C 1.970 176.638 174.600 0.113 0.000 1.029 107 S CA 1.256 59.543 58.200 0.146 0.000 0.988 107 S CB -0.044 63.208 63.200 0.087 0.000 0.838 107 S HN 0.509 nan 8.310 nan 0.000 0.462 108 E N 0.036 120.279 120.200 0.072 0.000 2.077 108 E HA -0.107 4.244 4.350 0.001 0.000 0.193 108 E C 2.117 178.706 176.600 -0.019 0.000 0.989 108 E CA 1.447 57.859 56.400 0.020 0.000 0.800 108 E CB -0.161 29.539 29.700 -0.001 0.000 0.746 108 E HN 0.363 nan 8.360 nan 0.000 0.452 109 V N 1.271 121.183 119.914 -0.002 0.000 2.295 109 V HA -0.261 3.860 4.120 0.001 0.000 0.246 109 V C 1.996 178.061 176.094 -0.048 0.000 1.049 109 V CA 1.972 64.189 62.300 -0.140 0.000 1.024 109 V CB -0.466 31.343 31.823 -0.023 0.000 0.648 109 V HN 0.217 nan 8.190 nan 0.000 0.447 110 E N -0.051 120.282 120.200 0.222 0.000 2.085 110 E HA -0.239 4.112 4.350 0.001 0.000 0.194 110 E C 2.343 179.091 176.600 0.246 0.000 0.994 110 E CA 1.209 57.806 56.400 0.328 0.000 0.801 110 E CB -0.203 29.702 29.700 0.342 0.000 0.743 110 E HN 0.331 nan 8.360 nan 0.000 0.453 111 K N 0.993 121.476 120.400 0.139 0.000 2.097 111 K HA -0.062 4.258 4.320 0.001 0.000 0.205 111 K C 1.942 178.585 176.600 0.071 0.000 1.050 111 K CA 1.343 57.690 56.287 0.099 0.000 0.938 111 K CB -0.138 32.390 32.500 0.047 0.000 0.718 111 K HN 0.116 nan 8.250 nan 0.000 0.442 112 A N 0.334 123.147 122.820 -0.012 0.000 1.898 112 A HA -0.074 4.246 4.320 0.001 0.000 0.216 112 A C 1.994 179.615 177.584 0.061 0.000 1.181 112 A CA 1.054 53.072 52.037 -0.032 0.000 0.620 112 A CB -0.604 18.270 19.000 -0.210 0.000 0.819 112 A HN 0.273 nan 8.150 nan 0.000 0.442 113 F N 0.087 120.086 119.950 0.081 0.000 2.206 113 F HA 0.009 4.537 4.527 0.001 0.000 0.298 113 F C 2.178 178.067 175.800 0.149 0.000 1.090 113 F CA 1.238 59.267 58.000 0.048 0.000 1.323 113 F CB -0.497 38.569 39.000 0.110 0.000 1.028 113 F HN 0.197 nan 8.300 nan 0.000 0.492 114 K N 0.649 121.321 120.400 0.454 0.000 2.026 114 K HA -0.212 4.109 4.320 0.001 0.000 0.208 114 K C 2.176 178.977 176.600 0.335 0.000 1.048 114 K CA 1.553 58.100 56.287 0.434 0.000 0.929 114 K CB -0.112 32.595 32.500 0.345 0.000 0.713 114 K HN 0.095 nan 8.250 nan 0.000 0.439 115 K N -0.237 120.322 120.400 0.265 0.000 2.097 115 K HA -0.103 4.218 4.320 0.001 0.000 0.206 115 K C 2.004 178.857 176.600 0.421 0.000 1.049 115 K CA 1.128 57.566 56.287 0.251 0.000 0.933 115 K CB -0.088 32.425 32.500 0.020 0.000 0.717 115 K HN 0.240 nan 8.250 nan 0.000 0.442 116 A N 0.356 123.385 122.820 0.349 0.000 1.902 116 A HA -0.135 4.186 4.320 0.001 0.000 0.217 116 A C 1.916 179.535 177.584 0.058 0.000 1.181 116 A CA 1.210 53.241 52.037 -0.010 0.000 0.623 116 A CB -0.722 18.079 19.000 -0.331 0.000 0.818 116 A HN 0.274 nan 8.150 nan 0.000 0.443 117 F N -0.204 119.833 119.950 0.145 0.000 2.186 117 F HA -0.114 4.414 4.527 0.001 0.000 0.299 117 F C 2.314 178.153 175.800 0.066 0.000 1.090 117 F CA 1.615 59.531 58.000 -0.140 0.000 1.307 117 F CB 0.011 38.675 39.000 -0.561 0.000 1.019 117 F HN 0.161 nan 8.300 nan 0.000 0.489 118 K N 0.472 121.059 120.400 0.311 0.000 2.209 118 K HA -0.128 4.192 4.320 0.001 0.000 0.204 118 K C 1.884 178.598 176.600 0.189 0.000 1.048 118 K CA 0.839 57.283 56.287 0.262 0.000 0.940 118 K CB -0.185 32.444 32.500 0.215 0.000 0.729 118 K HN 0.058 nan 8.250 nan 0.000 0.451 119 V N 0.212 120.182 119.914 0.093 0.000 2.282 119 V HA -0.263 3.858 4.120 0.001 0.000 0.249 119 V C 1.541 177.510 176.094 -0.207 0.000 1.057 119 V CA 2.128 64.355 62.300 -0.122 0.000 1.032 119 V CB -0.477 31.084 31.823 -0.436 0.000 0.645 119 V HN 0.498 nan 8.190 nan 0.000 0.447 120 W N -0.161 121.254 121.300 0.192 0.000 2.640 120 W HA 0.017 4.677 4.660 0.001 0.000 0.268 120 W C 2.739 179.391 176.519 0.223 0.000 1.263 120 W CA 0.794 58.258 57.345 0.197 0.000 1.344 120 W CB -0.654 28.930 29.460 0.208 0.000 1.093 120 W HN 0.273 nan 8.180 nan 0.000 0.603 121 S N -0.297 115.688 115.700 0.475 0.000 2.428 121 S HA -0.160 4.311 4.470 0.001 0.000 0.230 121 S C 1.236 175.964 174.600 0.214 0.000 1.014 121 S CA 1.383 59.796 58.200 0.355 0.000 0.957 121 S CB -0.485 62.956 63.200 0.402 0.000 0.784 121 S HN 0.077 nan 8.310 nan 0.000 0.499 122 D N 1.578 122.089 120.400 0.184 0.000 2.312 122 D HA -0.001 4.639 4.640 0.001 0.000 0.211 122 D C 1.727 178.092 176.300 0.108 0.000 0.964 122 D CA 1.120 55.194 54.000 0.123 0.000 0.877 122 D CB 0.091 40.950 40.800 0.098 0.000 0.924 122 D HN 0.588 nan 8.370 nan 0.000 0.515 123 V N -2.874 117.121 119.914 0.135 0.000 3.477 123 V HA 0.316 4.437 4.120 0.001 0.000 0.297 123 V C 0.644 176.827 176.094 0.147 0.000 1.433 123 V CA 0.254 62.629 62.300 0.125 0.000 1.052 123 V CB 0.003 31.898 31.823 0.119 0.000 0.895 123 V HN 0.074 nan 8.190 nan 0.000 0.438 124 T N -3.546 111.104 114.554 0.159 0.000 2.696 124 T HA 0.619 4.970 4.350 0.001 0.000 0.291 124 T C -2.903 171.855 174.700 0.097 0.000 1.095 124 T CA -1.218 60.970 62.100 0.146 0.000 1.026 124 T CB 1.557 70.533 68.868 0.181 0.000 1.390 124 T HN -0.036 nan 8.240 nan 0.000 0.513 125 P HA 0.368 nan 4.420 nan 0.000 0.257 125 P C -0.081 177.190 177.300 -0.048 0.000 1.281 125 P CA -0.234 62.882 63.100 0.027 0.000 0.826 125 P CB -0.080 31.644 31.700 0.042 0.000 1.237 126 L N 0.600 121.764 121.223 -0.099 0.000 2.462 126 L HA 0.044 4.385 4.340 0.001 0.000 0.272 126 L C 0.274 176.926 176.870 -0.363 0.000 1.166 126 L CA 0.418 55.065 54.840 -0.321 0.000 0.880 126 L CB -0.116 41.701 42.059 -0.403 0.000 1.142 126 L HN 0.011 nan 8.230 nan 0.000 0.473 127 N N 3.069 121.451 118.700 -0.529 0.000 2.319 127 N HA 0.657 5.397 4.740 0.001 0.000 0.305 127 N C -1.365 173.729 175.510 -0.693 0.000 1.103 127 N CA -0.452 52.367 53.050 -0.386 0.000 0.815 127 N CB 1.662 40.031 38.487 -0.197 0.000 1.288 127 N HN 0.203 nan 8.380 nan 0.000 0.493 128 F N -0.090 119.773 119.950 -0.145 0.000 2.529 128 F HA 0.511 5.039 4.527 0.001 0.000 0.320 128 F C -0.113 175.594 175.800 -0.155 0.000 1.118 128 F CA -0.667 57.187 58.000 -0.244 0.000 0.915 128 F CB 2.287 40.991 39.000 -0.493 0.000 1.161 128 F HN 0.183 nan 8.300 nan 0.000 0.445 129 T N 2.762 117.279 114.554 -0.062 0.000 2.840 129 T HA 0.348 4.698 4.350 0.001 0.000 0.287 129 T C -0.402 174.021 174.700 -0.463 0.000 0.991 129 T CA -0.723 61.271 62.100 -0.178 0.000 0.964 129 T CB 1.287 70.060 68.868 -0.158 0.000 0.954 129 T HN 0.524 nan 8.240 nan 0.000 0.438 130 R N 3.492 123.568 120.500 -0.708 0.000 2.491 130 R HA 0.494 4.835 4.340 0.001 0.000 0.283 130 R C -0.738 175.170 176.300 -0.653 0.000 1.072 130 R CA -0.255 55.177 56.100 -1.114 0.000 1.048 130 R CB 0.310 29.988 30.300 -1.037 0.000 0.983 130 R HN 0.562 nan 8.270 nan 0.000 0.450 131 L N 3.311 124.187 121.223 -0.578 0.000 2.322 131 L HA 0.342 4.683 4.340 0.001 0.000 0.269 131 L C 0.887 177.505 176.870 -0.420 0.000 1.012 131 L CA -1.008 53.609 54.840 -0.372 0.000 0.815 131 L CB 1.940 43.873 42.059 -0.211 0.000 1.295 131 L HN 0.769 nan 8.230 nan 0.000 0.438 132 H N -0.943 118.092 119.070 -0.058 0.000 2.639 132 H HA 0.295 4.851 4.556 0.001 0.000 0.267 132 H C -0.549 174.784 175.328 0.010 0.000 0.958 132 H CA 0.266 56.310 56.048 -0.007 0.000 1.221 132 H CB 1.284 31.047 29.762 0.003 0.000 1.446 132 H HN 0.557 nan 8.280 nan 0.000 0.512 133 D N -0.804 119.647 120.400 0.086 0.000 2.570 133 D HA 0.401 5.042 4.640 0.001 0.000 0.244 133 D C 0.417 176.726 176.300 0.015 0.000 1.178 133 D CA 0.263 54.295 54.000 0.054 0.000 0.881 133 D CB 3.470 44.304 40.800 0.056 0.000 1.453 133 D HN 0.347 nan 8.370 nan 0.000 0.447 134 G N 0.201 109.006 108.800 0.009 0.000 2.728 134 G HA2 -0.178 3.782 3.960 0.001 0.000 0.294 134 G HA3 -0.178 3.782 3.960 0.001 0.000 0.294 134 G C -0.807 174.081 174.900 -0.019 0.000 1.342 134 G CA -0.573 44.523 45.100 -0.007 0.000 0.866 134 G HN 0.556 nan 8.290 nan 0.000 0.534 135 I N 1.129 121.682 120.570 -0.028 0.000 2.385 135 I HA 0.671 4.841 4.170 0.001 0.000 0.294 135 I C 0.741 176.831 176.117 -0.045 0.000 0.988 135 I CA -0.123 61.156 61.300 -0.036 0.000 1.265 135 I CB 1.031 39.009 38.000 -0.038 0.000 1.388 135 I HN 1.294 nan 8.210 nan 0.000 0.480 136 A N 5.322 128.111 122.820 -0.051 0.000 2.344 136 A HA 0.400 4.721 4.320 0.001 0.000 0.307 136 A C 0.414 177.964 177.584 -0.058 0.000 1.151 136 A CA -0.590 51.404 52.037 -0.073 0.000 0.842 136 A CB 0.866 19.809 19.000 -0.096 0.000 1.350 136 A HN 0.763 nan 8.150 nan 0.000 0.459 137 D N -0.130 120.206 120.400 -0.108 0.000 2.084 137 D HA -0.056 4.585 4.640 0.001 0.000 0.194 137 D C 0.267 176.542 176.300 -0.041 0.000 0.990 137 D CA 1.780 55.708 54.000 -0.121 0.000 0.826 137 D CB -0.030 40.470 40.800 -0.500 0.000 0.971 137 D HN 0.471 nan 8.370 nan 0.000 0.453 138 I N 2.018 122.531 120.570 -0.096 0.000 2.371 138 I HA 0.108 4.279 4.170 0.001 0.000 0.282 138 I C -0.161 175.949 176.117 -0.012 0.000 1.031 138 I CA -0.399 60.879 61.300 -0.036 0.000 1.180 138 I CB 1.039 38.971 38.000 -0.114 0.000 1.336 138 I HN -0.257 nan 8.210 nan 0.000 0.467 139 M N 6.966 126.576 119.600 0.016 0.000 2.146 139 M HA 0.444 4.925 4.480 0.001 0.000 0.357 139 M C -0.307 176.029 176.300 0.059 0.000 1.261 139 M CA -0.180 55.138 55.300 0.030 0.000 1.106 139 M CB 1.077 33.697 32.600 0.033 0.000 1.612 139 M HN 0.388 nan 8.290 nan 0.000 0.470 140 I N 3.072 123.649 120.570 0.012 0.000 2.339 140 I HA 0.356 4.526 4.170 0.001 0.000 0.290 140 I C 0.045 176.162 176.117 -0.000 0.000 0.994 140 I CA -0.303 60.977 61.300 -0.033 0.000 1.191 140 I CB 1.378 39.177 38.000 -0.336 0.000 1.343 140 I HN 0.716 nan 8.210 nan 0.000 0.458 141 S N 5.029 120.763 115.700 0.056 0.000 2.569 141 S HA 0.693 5.164 4.470 0.001 0.000 0.280 141 S C -0.988 173.577 174.600 -0.058 0.000 1.111 141 S CA -0.803 57.419 58.200 0.037 0.000 0.887 141 S CB 1.766 64.982 63.200 0.027 0.000 1.095 141 S HN 0.286 nan 8.310 nan 0.000 0.476 142 F N 0.823 120.816 119.950 0.071 0.000 2.427 142 F HA 0.776 5.303 4.527 0.001 0.000 0.346 142 F C 0.977 176.802 175.800 0.043 0.000 1.120 142 F CA 0.107 58.142 58.000 0.057 0.000 1.033 142 F CB 2.075 41.072 39.000 -0.004 0.000 1.126 142 F HN 1.073 nan 8.300 nan 0.000 0.462 143 G N 3.035 111.933 108.800 0.163 0.000 2.921 143 G HA2 0.833 4.794 3.960 0.001 0.000 0.291 143 G HA3 0.833 4.794 3.960 0.001 0.000 0.291 143 G C -1.651 173.341 174.900 0.153 0.000 1.370 143 G CA -0.717 44.450 45.100 0.112 0.000 0.847 143 G HN 0.493 nan 8.290 nan 0.000 0.532 144 I N -0.686 120.021 120.570 0.229 0.000 2.913 144 I HA 0.388 4.558 4.170 0.001 0.000 0.302 144 I C 0.122 176.467 176.117 0.381 0.000 1.246 144 I CA -0.783 60.691 61.300 0.290 0.000 1.010 144 I CB 2.559 40.674 38.000 0.192 0.000 1.259 144 I HN 0.645 nan 8.210 nan 0.000 0.434 145 K N 1.627 122.255 120.400 0.380 0.000 2.004 145 K HA -0.287 4.033 4.320 0.001 0.000 0.116 145 K C -0.052 176.746 176.600 0.330 0.000 1.340 145 K CA 1.601 58.067 56.287 0.297 0.000 0.509 145 K CB -0.703 31.909 32.500 0.186 0.000 0.538 145 K HN 0.749 nan 8.250 nan 0.000 0.955 146 E N 1.915 122.210 120.200 0.158 0.000 2.223 146 E HA 0.095 4.445 4.350 0.001 0.000 0.282 146 E C -0.003 176.623 176.600 0.042 0.000 1.046 146 E CA 0.142 56.537 56.400 -0.008 0.000 0.857 146 E CB 0.324 29.978 29.700 -0.078 0.000 1.055 146 E HN 0.553 nan 8.360 nan 0.000 0.409 147 H N 3.214 122.280 119.070 -0.007 0.000 2.649 147 H HA 0.368 4.925 4.556 0.001 0.000 0.258 147 H C 0.718 176.042 175.328 -0.008 0.000 1.165 147 H CA -0.060 55.999 56.048 0.018 0.000 1.006 147 H CB 0.585 30.397 29.762 0.083 0.000 1.743 147 H HN 0.667 nan 8.280 nan 0.000 0.609 148 G N 2.225 110.885 108.800 -0.233 0.000 2.205 148 G HA2 -0.250 3.711 3.960 0.001 0.000 0.180 148 G HA3 -0.250 3.711 3.960 0.001 0.000 0.180 148 G C 0.103 174.943 174.900 -0.101 0.000 1.004 148 G CA 0.208 45.235 45.100 -0.122 0.000 0.670 148 G HN 0.523 nan 8.290 nan 0.000 0.496 149 D N -1.458 118.806 120.400 -0.227 0.000 2.562 149 D HA 0.354 4.995 4.640 0.001 0.000 0.246 149 D C 0.971 177.291 176.300 0.033 0.000 1.347 149 D CA -0.616 53.345 54.000 -0.066 0.000 0.800 149 D CB -0.452 40.459 40.800 0.185 0.000 1.111 149 D HN 0.457 nan 8.370 nan 0.000 0.508 150 F N -0.335 119.534 119.950 -0.134 0.000 3.006 150 F HA -0.254 4.274 4.527 0.001 0.000 0.289 150 F C -0.602 174.951 175.800 -0.413 0.000 0.772 150 F CA 0.409 58.256 58.000 -0.255 0.000 1.162 150 F CB -2.411 36.422 39.000 -0.280 0.000 1.382 150 F HN 0.158 nan 8.300 nan 0.000 0.406 151 Y N 0.910 121.093 120.300 -0.195 0.000 2.635 151 Y HA 0.353 4.903 4.550 0.001 0.000 0.373 151 Y C -1.750 173.899 175.900 -0.418 0.000 1.000 151 Y CA -2.884 55.037 58.100 -0.299 0.000 1.219 151 Y CB -0.111 38.091 38.460 -0.429 0.000 1.294 151 Y HN -0.107 nan 8.280 nan 0.000 0.612 152 P HA -0.063 nan 4.420 nan 0.000 0.268 152 P C -0.213 177.061 177.300 -0.043 0.000 1.208 152 P CA 0.345 63.398 63.100 -0.077 0.000 0.777 152 P CB 1.127 32.825 31.700 -0.003 0.000 0.875 153 F N 0.950 121.060 119.950 0.267 0.000 2.321 153 F HA 0.202 4.729 4.527 0.001 0.000 0.318 153 F C 1.460 177.338 175.800 0.129 0.000 1.129 153 F CA 0.240 58.350 58.000 0.183 0.000 1.074 153 F CB 0.164 39.270 39.000 0.177 0.000 1.432 153 F HN 0.295 nan 8.300 nan 0.000 0.502 154 D N -1.128 119.485 120.400 0.355 0.000 2.740 154 D HA 0.378 5.018 4.640 0.001 0.000 0.301 154 D C 0.588 176.979 176.300 0.152 0.000 1.408 154 D CA 0.153 54.274 54.000 0.202 0.000 0.808 154 D CB -0.033 40.864 40.800 0.161 0.000 1.128 154 D HN 0.757 nan 8.370 nan 0.000 0.465 155 G N 1.084 109.979 108.800 0.158 0.000 2.645 155 G HA2 -0.239 3.722 3.960 0.001 0.000 0.246 155 G HA3 -0.239 3.722 3.960 0.001 0.000 0.246 155 G C -2.469 172.468 174.900 0.063 0.000 1.322 155 G CA -0.778 44.380 45.100 0.098 0.000 0.898 155 G HN 0.309 nan 8.290 nan 0.000 0.573 156 P HA 0.368 nan 4.420 nan 0.000 0.266 156 P C 0.600 177.902 177.300 0.003 0.000 1.193 156 P CA 1.345 64.435 63.100 -0.016 0.000 0.770 156 P CB 0.508 32.189 31.700 -0.032 0.000 0.836 157 S N 0.266 115.954 115.700 -0.020 0.000 3.678 157 S HA 0.042 4.513 4.470 0.001 0.000 0.657 157 S C 0.815 175.461 174.600 0.076 0.000 2.117 157 S CA 1.067 59.280 58.200 0.022 0.000 2.262 157 S CB -1.609 61.599 63.200 0.013 0.000 0.326 157 S HN 1.200 nan 8.310 nan 0.000 1.652 158 G N 0.155 109.010 108.800 0.092 0.000 2.514 158 G HA2 -0.244 3.717 3.960 0.001 0.000 0.265 158 G HA3 -0.244 3.717 3.960 0.001 0.000 0.265 158 G C -0.282 174.699 174.900 0.136 0.000 1.150 158 G CA 0.017 45.181 45.100 0.107 0.000 0.959 158 G HN 1.370 nan 8.290 nan 0.000 0.556 159 L N 1.923 123.251 121.223 0.175 0.000 2.456 159 L HA 0.464 4.805 4.340 0.001 0.000 0.272 159 L C 1.980 178.981 176.870 0.217 0.000 1.189 159 L CA 0.438 55.417 54.840 0.233 0.000 0.846 159 L CB 0.782 43.053 42.059 0.353 0.000 1.111 159 L HN 0.741 nan 8.230 nan 0.000 0.475 160 L N 0.689 122.012 121.223 0.167 0.000 2.685 160 L HA 0.733 5.073 4.340 0.001 0.000 0.235 160 L C 0.454 177.415 176.870 0.151 0.000 1.070 160 L CA 0.157 55.065 54.840 0.113 0.000 0.888 160 L CB 0.527 42.553 42.059 -0.055 0.000 1.203 160 L HN 0.664 nan 8.230 nan 0.000 0.499 161 A N -0.022 122.947 122.820 0.249 0.000 2.544 161 A HA 0.680 5.000 4.320 0.001 0.000 0.291 161 A C -1.571 176.184 177.584 0.286 0.000 1.055 161 A CA -0.029 52.134 52.037 0.211 0.000 0.651 161 A CB 0.695 19.552 19.000 -0.238 0.000 1.296 161 A HN 0.707 nan 8.150 nan 0.000 0.431 162 H N -1.681 117.358 119.070 -0.053 0.000 2.987 162 H HA 0.885 5.442 4.556 0.001 0.000 0.316 162 H C -0.896 174.251 175.328 -0.302 0.000 1.380 162 H CA -0.401 55.552 56.048 -0.159 0.000 1.160 162 H CB 1.165 30.789 29.762 -0.230 0.000 1.865 162 H HN 1.952 nan 8.280 nan 0.000 0.521 163 A N 1.149 123.566 122.820 -0.673 0.000 2.587 163 A HA 0.609 4.930 4.320 0.001 0.000 0.293 163 A C -1.844 175.404 177.584 -0.560 0.000 1.087 163 A CA -0.852 50.818 52.037 -0.613 0.000 0.692 163 A CB 1.148 20.040 19.000 -0.181 0.000 1.291 163 A HN 0.440 nan 8.150 nan 0.000 0.407 164 F N 1.947 121.710 119.950 -0.311 0.000 2.385 164 F HA 0.497 5.024 4.527 0.001 0.000 0.336 164 F C -1.487 174.255 175.800 -0.097 0.000 1.100 164 F CA -1.747 56.125 58.000 -0.213 0.000 1.116 164 F CB 1.259 40.153 39.000 -0.177 0.000 1.166 164 F HN 0.365 nan 8.300 nan 0.000 0.511 165 P HA 0.076 nan 4.420 nan 0.000 0.272 165 P C -2.707 174.570 177.300 -0.038 0.000 1.254 165 P CA -1.257 61.855 63.100 0.020 0.000 0.795 165 P CB -0.222 31.427 31.700 -0.085 0.000 1.022 166 P HA 0.248 nan 4.420 nan 0.000 0.266 166 P C 0.243 177.127 177.300 -0.694 0.000 1.195 166 P CA 1.175 63.840 63.100 -0.724 0.000 0.768 166 P CB -0.149 31.008 31.700 -0.905 0.000 0.838 167 G N 2.632 110.857 108.800 -0.959 0.000 2.337 167 G HA2 0.271 4.231 3.960 0.001 0.000 0.298 167 G HA3 0.271 4.231 3.960 0.001 0.000 0.298 167 G C -3.349 171.379 174.900 -0.287 0.000 1.335 167 G CA -0.829 43.969 45.100 -0.502 0.000 0.875 167 G HN 0.308 nan 8.290 nan 0.000 0.579 168 P HA 0.259 nan 4.420 nan 0.000 0.276 168 P C 0.508 177.804 177.300 -0.007 0.000 1.261 168 P CA 0.089 63.185 63.100 -0.005 0.000 0.800 168 P CB 1.000 32.694 31.700 -0.010 0.000 1.066 169 N N -0.346 118.348 118.700 -0.009 0.000 1.629 169 N HA -0.307 4.434 4.740 0.001 0.000 0.153 169 N C 1.337 176.756 175.510 -0.152 0.000 0.652 169 N CA 1.888 54.877 53.050 -0.101 0.000 1.156 169 N CB -1.887 36.543 38.487 -0.094 0.000 1.324 169 N HN 0.507 nan 8.380 nan 0.000 0.449 170 Y N 2.070 122.232 120.300 -0.230 0.000 2.403 170 Y HA 0.063 4.613 4.550 0.001 0.000 0.291 170 Y C 2.049 177.706 175.900 -0.404 0.000 1.143 170 Y CA 0.955 58.760 58.100 -0.492 0.000 1.257 170 Y CB -0.475 37.396 38.460 -0.981 0.000 0.984 170 Y HN 0.470 nan 8.280 nan 0.000 0.550 171 G N -0.226 108.545 108.800 -0.048 0.000 2.225 171 G HA2 0.289 4.249 3.960 0.001 0.000 0.245 171 G HA3 0.289 4.249 3.960 0.001 0.000 0.245 171 G C 1.161 176.197 174.900 0.227 0.000 1.249 171 G CA 0.364 45.493 45.100 0.049 0.000 0.919 171 G HN 0.657 nan 8.290 nan 0.000 0.486 172 G N 2.334 111.308 108.800 0.291 0.000 2.245 172 G HA2 -0.284 3.677 3.960 0.001 0.000 0.264 172 G HA3 -0.284 3.677 3.960 0.001 0.000 0.264 172 G C 0.339 175.367 174.900 0.214 0.000 0.985 172 G CA 0.496 45.833 45.100 0.395 0.000 0.625 172 G HN 0.809 nan 8.290 nan 0.000 0.536 173 D N 0.949 121.450 120.400 0.168 0.000 2.382 173 D HA 0.574 5.215 4.640 0.001 0.000 0.240 173 D C 0.529 176.810 176.300 -0.032 0.000 1.146 173 D CA 1.199 55.244 54.000 0.076 0.000 0.897 173 D CB 1.212 42.048 40.800 0.059 0.000 1.197 173 D HN 0.977 nan 8.370 nan 0.000 0.432 174 A N 1.924 124.709 122.820 -0.059 0.000 2.353 174 A HA 0.493 4.813 4.320 0.001 0.000 0.299 174 A C -1.115 176.421 177.584 -0.080 0.000 1.089 174 A CA -0.650 51.275 52.037 -0.188 0.000 0.736 174 A CB 0.737 19.770 19.000 0.056 0.000 1.195 174 A HN 0.666 nan 8.150 nan 0.000 0.447 175 H N 0.585 119.453 119.070 -0.337 0.000 2.524 175 H HA 0.621 5.178 4.556 0.001 0.000 0.353 175 H C -1.569 173.547 175.328 -0.354 0.000 1.136 175 H CA -0.590 55.404 56.048 -0.089 0.000 1.193 175 H CB 2.010 31.957 29.762 0.308 0.000 1.558 175 H HN 0.577 nan 8.280 nan 0.000 0.515 176 F N 0.890 120.789 119.950 -0.085 0.000 2.507 176 F HA 0.084 4.611 4.527 0.001 0.000 0.328 176 F C 0.095 175.685 175.800 -0.350 0.000 1.136 176 F CA -1.043 56.742 58.000 -0.358 0.000 0.930 176 F CB 1.412 39.812 39.000 -1.001 0.000 1.166 176 F HN 0.516 nan 8.300 nan 0.000 0.436 177 D N 2.975 123.037 120.400 -0.563 0.000 2.349 177 D HA -0.057 4.584 4.640 0.001 0.000 0.266 177 D C 0.766 177.206 176.300 0.233 0.000 1.293 177 D CA 0.547 54.108 54.000 -0.732 0.000 0.926 177 D CB 0.493 40.648 40.800 -1.075 0.000 1.090 177 D HN 0.471 nan 8.370 nan 0.000 0.502 178 D N 2.375 122.933 120.400 0.263 0.000 2.378 178 D HA -0.096 4.545 4.640 0.001 0.000 0.227 178 D C 0.322 176.753 176.300 0.219 0.000 1.012 178 D CA 0.340 54.580 54.000 0.400 0.000 0.905 178 D CB 0.313 41.288 40.800 0.292 0.000 0.895 178 D HN 0.466 nan 8.370 nan 0.000 0.532 179 D N 0.688 121.159 120.400 0.119 0.000 2.324 179 D HA 0.005 4.646 4.640 0.001 0.000 0.235 179 D C 0.159 176.437 176.300 -0.036 0.000 1.095 179 D CA 0.447 54.475 54.000 0.048 0.000 0.871 179 D CB 0.446 41.280 40.800 0.057 0.000 0.906 179 D HN 0.216 nan 8.370 nan 0.000 0.522 180 E N -0.321 119.835 120.200 -0.074 0.000 2.244 180 E HA 0.287 4.638 4.350 0.001 0.000 0.266 180 E C -0.297 175.985 176.600 -0.531 0.000 0.914 180 E CA -0.482 55.699 56.400 -0.366 0.000 0.794 180 E CB 1.824 31.234 29.700 -0.484 0.000 1.210 180 E HN -0.205 nan 8.360 nan 0.000 0.414 181 T N 1.932 116.121 114.554 -0.609 0.000 2.743 181 T HA 0.292 4.643 4.350 0.001 0.000 0.293 181 T C -0.557 173.812 174.700 -0.552 0.000 0.945 181 T CA -0.351 61.488 62.100 -0.435 0.000 1.030 181 T CB 0.048 68.730 68.868 -0.311 0.000 0.912 181 T HN 0.170 nan 8.240 nan 0.000 0.483 182 W N 1.847 123.130 121.300 -0.028 0.000 2.496 182 W HA 0.613 5.273 4.660 0.001 0.000 0.327 182 W C 0.674 177.163 176.519 -0.050 0.000 1.086 182 W CA -0.573 56.769 57.345 -0.005 0.000 1.222 182 W CB 1.441 30.913 29.460 0.020 0.000 1.304 182 W HN 0.498 nan 8.180 nan 0.000 0.547 183 T N -0.461 114.200 114.554 0.179 0.000 2.816 183 T HA 0.287 4.638 4.350 0.001 0.000 0.299 183 T C 0.684 175.432 174.700 0.080 0.000 1.230 183 T CA -0.203 61.941 62.100 0.074 0.000 1.007 183 T CB 1.246 70.114 68.868 -0.001 0.000 1.289 183 T HN 0.415 nan 8.240 nan 0.000 0.508 184 S N 0.746 116.473 115.700 0.044 0.000 2.535 184 S HA 0.312 4.783 4.470 0.001 0.000 0.214 184 S C 0.976 175.623 174.600 0.078 0.000 0.980 184 S CA 0.210 58.440 58.200 0.050 0.000 0.907 184 S CB 0.027 63.235 63.200 0.014 0.000 0.790 184 S HN 0.443 nan 8.310 nan 0.000 0.510 185 S N 1.564 117.292 115.700 0.047 0.000 4.337 185 S HA 0.432 4.902 4.470 0.001 0.000 0.207 185 S C 1.322 175.830 174.600 -0.154 0.000 1.031 185 S CA 0.082 58.304 58.200 0.037 0.000 1.792 185 S CB 0.450 63.650 63.200 -0.001 0.000 0.767 185 S HN 0.596 nan 8.310 nan 0.000 0.736 186 S N -0.122 115.366 115.700 -0.354 0.000 2.559 186 S HA 0.279 4.750 4.470 0.001 0.000 0.226 186 S C 0.464 174.857 174.600 -0.345 0.000 1.030 186 S CA -0.149 57.618 58.200 -0.721 0.000 0.956 186 S CB -0.222 62.405 63.200 -0.955 0.000 0.900 186 S HN 0.359 nan 8.310 nan 0.000 0.510 187 K N 2.294 122.571 120.400 -0.204 0.000 2.243 187 K HA 0.465 4.786 4.320 0.001 0.000 0.232 187 K C 0.580 177.077 176.600 -0.172 0.000 1.237 187 K CA 0.544 56.736 56.287 -0.157 0.000 1.161 187 K CB -0.877 31.556 32.500 -0.112 0.000 1.505 187 K HN 0.541 nan 8.250 nan 0.000 0.271 188 G N 1.650 110.322 108.800 -0.212 0.000 2.255 188 G HA2 -0.154 3.806 3.960 0.001 0.000 0.216 188 G HA3 -0.154 3.806 3.960 0.001 0.000 0.216 188 G C -1.546 173.204 174.900 -0.251 0.000 1.307 188 G CA -0.934 43.971 45.100 -0.325 0.000 1.162 188 G HN 0.315 nan 8.290 nan 0.000 0.494 189 Y N 2.184 122.264 120.300 -0.366 0.000 2.404 189 Y HA 0.335 4.886 4.550 0.001 0.000 0.344 189 Y C 1.193 177.047 175.900 -0.077 0.000 0.970 189 Y CA -0.729 57.117 58.100 -0.423 0.000 1.180 189 Y CB 1.018 38.976 38.460 -0.836 0.000 1.138 189 Y HN 0.490 nan 8.280 nan 0.000 0.510 190 N N 4.306 123.141 118.700 0.226 0.000 2.417 190 N HA -0.110 4.631 4.740 0.001 0.000 0.272 190 N C 0.854 176.533 175.510 0.281 0.000 1.304 190 N CA -0.106 53.117 53.050 0.290 0.000 0.906 190 N CB 0.699 39.463 38.487 0.461 0.000 1.135 190 N HN 0.723 nan 8.380 nan 0.000 0.483 191 L N 6.692 128.064 121.223 0.249 0.000 2.042 191 L HA -0.144 4.197 4.340 0.001 0.000 0.210 191 L C 1.845 178.674 176.870 -0.068 0.000 1.076 191 L CA 1.705 56.596 54.840 0.085 0.000 0.749 191 L CB -1.122 40.853 42.059 -0.141 0.000 0.893 191 L HN 0.678 nan 8.230 nan 0.000 0.432 192 F N -0.478 119.393 119.950 -0.132 0.000 2.126 192 F HA -0.223 4.304 4.527 0.001 0.000 0.299 192 F C 2.029 177.714 175.800 -0.192 0.000 1.096 192 F CA 1.781 59.670 58.000 -0.185 0.000 1.255 192 F CB -0.390 38.526 39.000 -0.139 0.000 0.997 192 F HN 0.070 nan 8.300 nan 0.000 0.479 193 L N -0.620 120.415 121.223 -0.314 0.000 2.109 193 L HA -0.161 4.179 4.340 0.001 0.000 0.207 193 L C 2.311 179.059 176.870 -0.204 0.000 1.086 193 L CA 0.882 55.494 54.840 -0.381 0.000 0.760 193 L CB -0.709 41.409 42.059 0.099 0.000 0.910 193 L HN 0.070 nan 8.230 nan 0.000 0.437 194 V N 0.036 119.925 119.914 -0.042 0.000 2.239 194 V HA -0.228 3.893 4.120 0.001 0.000 0.242 194 V C 2.796 178.860 176.094 -0.050 0.000 1.038 194 V CA 1.687 64.018 62.300 0.052 0.000 1.002 194 V CB -1.136 30.840 31.823 0.254 0.000 0.641 194 V HN 0.435 nan 8.190 nan 0.000 0.449 195 A N 0.364 123.094 122.820 -0.150 0.000 1.927 195 A HA -0.264 4.057 4.320 0.001 0.000 0.220 195 A C 2.398 179.355 177.584 -1.045 0.000 1.185 195 A CA 2.765 54.458 52.037 -0.573 0.000 0.639 195 A CB -0.957 17.737 19.000 -0.510 0.000 0.820 195 A HN 0.659 nan 8.150 nan 0.000 0.451 196 A N -1.306 121.077 122.820 -0.729 0.000 1.898 196 A HA -0.136 4.185 4.320 0.001 0.000 0.216 196 A C 2.016 179.536 177.584 -0.107 0.000 1.181 196 A CA 2.065 53.794 52.037 -0.514 0.000 0.620 196 A CB -0.834 17.642 19.000 -0.873 0.000 0.819 196 A HN 0.810 nan 8.150 nan 0.000 0.442 197 H N -0.117 118.830 119.070 -0.206 0.000 2.353 197 H HA -0.066 4.491 4.556 0.001 0.000 0.300 197 H C 1.882 177.133 175.328 -0.129 0.000 1.090 197 H CA 1.854 57.865 56.048 -0.060 0.000 1.327 197 H CB 0.071 29.807 29.762 -0.043 0.000 1.383 197 H HN 0.391 nan 8.280 nan 0.000 0.508 198 E N 0.170 120.250 120.200 -0.200 0.000 2.150 198 E HA -0.143 4.208 4.350 0.001 0.000 0.193 198 E C 1.997 178.572 176.600 -0.043 0.000 0.985 198 E CA 0.796 57.106 56.400 -0.150 0.000 0.814 198 E CB -0.330 29.272 29.700 -0.163 0.000 0.752 198 E HN 0.643 nan 8.360 nan 0.000 0.466 199 F N 0.322 120.152 119.950 -0.200 0.000 2.748 199 F HA 0.047 4.574 4.527 0.001 0.000 0.299 199 F C 2.228 177.723 175.800 -0.508 0.000 1.154 199 F CA -0.082 57.741 58.000 -0.294 0.000 1.446 199 F CB 0.043 38.806 39.000 -0.394 0.000 1.112 199 F HN 0.081 nan 8.300 nan 0.000 0.584 200 G N -0.060 108.513 108.800 -0.378 0.000 2.394 200 G HA2 -0.187 3.773 3.960 0.001 0.000 0.214 200 G HA3 -0.187 3.773 3.960 0.001 0.000 0.214 200 G C 1.346 175.997 174.900 -0.414 0.000 1.176 200 G CA 0.426 45.086 45.100 -0.733 0.000 0.786 200 G HN 0.286 nan 8.290 nan 0.000 0.533 201 H N 1.079 120.034 119.070 -0.192 0.000 2.326 201 H HA 0.004 4.560 4.556 0.001 0.000 0.301 201 H C 3.045 178.377 175.328 0.007 0.000 1.081 201 H CA 1.351 57.355 56.048 -0.073 0.000 1.334 201 H CB -0.581 29.131 29.762 -0.083 0.000 1.385 201 H HN 0.249 nan 8.280 nan 0.000 0.504 202 S N 0.736 116.528 115.700 0.153 0.000 2.380 202 S HA -0.128 4.343 4.470 0.001 0.000 0.229 202 S C 2.291 177.099 174.600 0.346 0.000 1.043 202 S CA 1.027 59.358 58.200 0.219 0.000 1.038 202 S CB -0.320 62.982 63.200 0.170 0.000 0.872 202 S HN 0.283 nan 8.310 nan 0.000 0.456 203 L N -0.015 121.319 121.223 0.185 0.000 2.492 203 L HA 0.218 4.558 4.340 0.001 0.000 0.223 203 L C 1.698 178.764 176.870 0.327 0.000 1.132 203 L CA 0.541 55.555 54.840 0.290 0.000 0.850 203 L CB -0.201 41.829 42.059 -0.048 0.000 0.966 203 L HN 0.540 nan 8.230 nan 0.000 0.454 204 G N -0.477 108.436 108.800 0.189 0.000 2.183 204 G HA2 -0.153 3.808 3.960 0.001 0.000 0.168 204 G HA3 -0.153 3.808 3.960 0.001 0.000 0.168 204 G C -0.287 174.702 174.900 0.148 0.000 1.008 204 G CA -0.698 44.506 45.100 0.175 0.000 0.677 204 G HN 0.043 nan 8.290 nan 0.000 0.498 205 L N 1.264 122.530 121.223 0.071 0.000 2.343 205 L HA 0.789 5.129 4.340 0.001 0.000 0.275 205 L C 0.460 177.378 176.870 0.079 0.000 1.056 205 L CA -0.485 54.368 54.840 0.022 0.000 0.804 205 L CB 1.384 43.393 42.059 -0.083 0.000 1.203 205 L HN 0.232 nan 8.230 nan 0.000 0.440 206 D N -0.881 119.469 120.400 -0.083 0.000 2.595 206 D HA 0.267 4.908 4.640 0.001 0.000 0.268 206 D C -0.473 175.879 176.300 0.086 0.000 1.181 206 D CA -0.427 53.440 54.000 -0.222 0.000 1.085 206 D CB 0.654 40.917 40.800 -0.893 0.000 1.186 206 D HN 0.493 nan 8.370 nan 0.000 0.621 207 H N -0.491 118.585 119.070 0.010 0.000 2.652 207 H HA 0.302 4.858 4.556 0.001 0.000 0.349 207 H C -0.169 175.185 175.328 0.044 0.000 1.099 207 H CA -0.466 55.622 56.048 0.067 0.000 1.417 207 H CB 1.113 30.887 29.762 0.021 0.000 1.457 207 H HN 0.077 nan 8.280 nan 0.000 0.568 208 S N 1.049 116.884 115.700 0.224 0.000 2.646 208 S HA 0.101 4.572 4.470 0.001 0.000 0.276 208 S C 1.003 175.732 174.600 0.215 0.000 1.222 208 S CA -0.770 57.564 58.200 0.223 0.000 1.014 208 S CB 0.888 64.267 63.200 0.300 0.000 0.991 208 S HN 0.610 nan 8.310 nan 0.000 0.533 209 K N 1.055 121.584 120.400 0.216 0.000 2.354 209 K HA 0.130 4.451 4.320 0.001 0.000 0.194 209 K C -0.309 176.492 176.600 0.336 0.000 1.038 209 K CA 0.076 56.508 56.287 0.240 0.000 1.052 209 K CB -0.023 32.546 32.500 0.116 0.000 0.861 209 K HN 0.618 nan 8.250 nan 0.000 0.535 210 D N 2.575 123.138 120.400 0.271 0.000 2.336 210 D HA 0.035 4.676 4.640 0.001 0.000 0.249 210 D C -1.506 174.758 176.300 -0.060 0.000 1.213 210 D CA -2.165 51.903 54.000 0.113 0.000 0.870 210 D CB 1.417 42.270 40.800 0.089 0.000 1.076 210 D HN -0.069 nan 8.370 nan 0.000 0.483 211 P HA -0.083 nan 4.420 nan 0.000 0.223 211 P C 0.951 177.783 177.300 -0.781 0.000 1.144 211 P CA 0.746 63.061 63.100 -1.308 0.000 0.783 211 P CB 0.265 31.522 31.700 -0.738 0.000 0.771 212 G N -1.056 107.537 108.800 -0.346 0.000 3.233 212 G HA2 0.384 4.345 3.960 0.001 0.000 0.234 212 G HA3 0.384 4.345 3.960 0.001 0.000 0.234 212 G C 0.551 175.407 174.900 -0.073 0.000 1.137 212 G CA 0.178 45.165 45.100 -0.189 0.000 0.763 212 G HN 0.450 nan 8.290 nan 0.000 0.549 213 A N -0.047 122.771 122.820 -0.004 0.000 2.322 213 A HA 0.585 4.905 4.320 0.001 0.000 0.269 213 A C 1.277 178.983 177.584 0.204 0.000 1.094 213 A CA -0.581 51.534 52.037 0.131 0.000 0.807 213 A CB 0.834 19.964 19.000 0.216 0.000 1.047 213 A HN 0.192 nan 8.150 nan 0.000 0.487 214 L N 0.902 122.271 121.223 0.242 0.000 2.093 214 L HA -0.089 4.251 4.340 0.001 0.000 0.208 214 L C 1.386 178.516 176.870 0.433 0.000 1.085 214 L CA 1.202 56.228 54.840 0.311 0.000 0.755 214 L CB -0.110 42.145 42.059 0.326 0.000 0.904 214 L HN 0.684 nan 8.230 nan 0.000 0.435 215 M N -0.714 119.133 119.600 0.412 0.000 2.682 215 M HA -0.019 4.461 4.480 0.001 0.000 0.235 215 M C 0.402 176.937 176.300 0.391 0.000 1.114 215 M CA -0.008 55.551 55.300 0.432 0.000 1.053 215 M CB -1.458 31.296 32.600 0.256 0.000 1.599 215 M HN 0.013 nan 8.290 nan 0.000 0.520 216 F N 3.615 123.635 119.950 0.117 0.000 2.553 216 F HA 0.068 4.596 4.527 0.001 0.000 0.356 216 F C -1.070 174.574 175.800 -0.259 0.000 1.142 216 F CA -1.202 56.775 58.000 -0.039 0.000 1.322 216 F CB 0.728 39.712 39.000 -0.027 0.000 1.126 216 F HN 0.031 nan 8.300 nan 0.000 0.599 217 P HA -0.049 nan 4.420 nan 0.000 0.239 217 P C -0.222 176.839 177.300 -0.398 0.000 1.184 217 P CA 1.301 63.847 63.100 -0.922 0.000 0.760 217 P CB -0.055 31.129 31.700 -0.860 0.000 0.884 218 I N -0.541 119.944 120.570 -0.143 0.000 2.474 218 I HA 0.261 4.431 4.170 0.001 0.000 0.294 218 I C 0.047 176.216 176.117 0.086 0.000 1.005 218 I CA -1.512 59.818 61.300 0.050 0.000 1.113 218 I CB 1.627 39.745 38.000 0.197 0.000 1.289 218 I HN -0.179 nan 8.210 nan 0.000 0.436 219 Y N 5.664 125.929 120.300 -0.058 0.000 2.304 219 Y HA 0.485 5.036 4.550 0.001 0.000 0.327 219 Y C 0.051 175.975 175.900 0.040 0.000 1.209 219 Y CA 0.249 58.318 58.100 -0.051 0.000 1.299 219 Y CB 1.289 39.672 38.460 -0.127 0.000 1.249 219 Y HN 0.595 nan 8.280 nan 0.000 0.519 220 T N 5.122 119.110 114.554 -0.944 0.000 2.932 220 T HA 0.285 4.636 4.350 0.001 0.000 0.318 220 T C -2.350 171.948 174.700 -0.669 0.000 1.265 220 T CA -0.506 61.174 62.100 -0.701 0.000 1.036 220 T CB 0.616 69.334 68.868 -0.250 0.000 1.209 220 T HN 0.583 nan 8.240 nan 0.000 0.484 221 Y N 2.515 122.543 120.300 -0.453 0.000 2.341 221 Y HA 0.453 5.004 4.550 0.001 0.000 0.337 221 Y C 1.590 177.443 175.900 -0.078 0.000 1.014 221 Y CA -0.198 57.791 58.100 -0.185 0.000 1.111 221 Y CB 1.924 40.359 38.460 -0.041 0.000 1.194 221 Y HN 0.822 nan 8.280 nan 0.000 0.462 222 T N 0.135 114.386 114.554 -0.506 0.000 3.051 222 T HA 0.201 4.552 4.350 0.001 0.000 0.255 222 T C 1.490 175.982 174.700 -0.345 0.000 1.085 222 T CA 0.487 62.396 62.100 -0.318 0.000 1.109 222 T CB -0.221 68.527 68.868 -0.200 0.000 0.921 222 T HN 1.292 nan 8.240 nan 0.000 0.488 223 G N 1.557 109.926 108.800 -0.719 0.000 2.162 223 G HA2 -0.259 3.702 3.960 0.001 0.000 0.260 223 G HA3 -0.259 3.702 3.960 0.001 0.000 0.260 223 G C -0.106 174.692 174.900 -0.171 0.000 0.976 223 G CA 0.350 45.279 45.100 -0.286 0.000 0.655 223 G HN 0.670 nan 8.290 nan 0.000 0.533 224 K N -0.010 120.258 120.400 -0.221 0.000 2.203 224 K HA 0.645 4.965 4.320 0.001 0.000 0.251 224 K C 1.102 177.651 176.600 -0.086 0.000 0.944 224 K CA -0.262 55.970 56.287 -0.091 0.000 0.829 224 K CB 1.690 34.161 32.500 -0.047 0.000 1.125 224 K HN 0.002 nan 8.250 nan 0.000 0.430 225 S N 0.635 116.289 115.700 -0.076 0.000 2.402 225 S HA -0.049 4.422 4.470 0.001 0.000 0.229 225 S C 0.468 174.899 174.600 -0.281 0.000 1.021 225 S CA 0.817 58.900 58.200 -0.195 0.000 0.974 225 S CB -0.168 62.853 63.200 -0.297 0.000 0.800 225 S HN 0.455 nan 8.310 nan 0.000 0.484 226 H N -0.909 118.154 119.070 -0.013 0.000 2.483 226 H HA 0.396 4.953 4.556 0.001 0.000 0.338 226 H C -1.219 174.159 175.328 0.082 0.000 1.152 226 H CA -0.339 55.715 56.048 0.010 0.000 1.264 226 H CB 0.986 30.737 29.762 -0.019 0.000 1.510 226 H HN 0.205 nan 8.280 nan 0.000 0.530 227 F N 3.146 123.153 119.950 0.095 0.000 2.539 227 F HA 0.305 4.833 4.527 0.001 0.000 0.328 227 F C -0.974 174.868 175.800 0.069 0.000 1.148 227 F CA -0.768 57.292 58.000 0.100 0.000 0.940 227 F CB 1.154 40.301 39.000 0.246 0.000 1.194 227 F HN 0.386 nan 8.300 nan 0.000 0.438 228 M N 7.910 127.115 119.600 -0.659 0.000 2.149 228 M HA 0.402 4.883 4.480 0.001 0.000 0.342 228 M C -1.473 174.337 176.300 -0.817 0.000 1.068 228 M CA -1.273 53.730 55.300 -0.496 0.000 0.991 228 M CB 1.140 33.567 32.600 -0.288 0.000 1.596 228 M HN 0.702 nan 8.290 nan 0.000 0.439 229 L N 9.000 129.924 121.223 -0.500 0.000 2.597 229 L HA 0.289 4.629 4.340 0.001 0.000 0.271 229 L C -2.230 174.497 176.870 -0.239 0.000 1.157 229 L CA -0.773 53.865 54.840 -0.338 0.000 0.928 229 L CB -0.263 41.679 42.059 -0.194 0.000 1.216 229 L HN 0.506 nan 8.230 nan 0.000 0.481 230 P HA -0.080 nan 4.420 nan 0.000 0.264 230 P C 0.496 177.777 177.300 -0.032 0.000 1.179 230 P CA 0.159 63.197 63.100 -0.104 0.000 0.763 230 P CB 0.456 32.127 31.700 -0.049 0.000 0.806 231 D N 1.920 122.309 120.400 -0.018 0.000 2.190 231 D HA -0.246 4.395 4.640 0.001 0.000 0.200 231 D C 1.173 177.515 176.300 0.070 0.000 0.992 231 D CA 1.574 55.586 54.000 0.020 0.000 0.854 231 D CB -0.001 40.810 40.800 0.018 0.000 0.936 231 D HN 0.432 nan 8.370 nan 0.000 0.462 232 D N 0.107 120.562 120.400 0.091 0.000 2.117 232 D HA -0.135 4.506 4.640 0.001 0.000 0.197 232 D C 1.536 177.957 176.300 0.202 0.000 0.987 232 D CA 1.247 55.348 54.000 0.169 0.000 0.829 232 D CB 0.021 40.923 40.800 0.170 0.000 0.961 232 D HN 0.201 nan 8.370 nan 0.000 0.460 233 D N -0.370 120.135 120.400 0.175 0.000 2.234 233 D HA -0.073 4.568 4.640 0.001 0.000 0.205 233 D C 2.179 178.609 176.300 0.216 0.000 0.962 233 D CA 0.308 54.454 54.000 0.242 0.000 0.855 233 D CB 0.335 41.303 40.800 0.280 0.000 0.951 233 D HN 0.203 nan 8.370 nan 0.000 0.500 234 V N 1.278 121.266 119.914 0.123 0.000 2.358 234 V HA -0.244 3.877 4.120 0.001 0.000 0.246 234 V C 2.570 178.707 176.094 0.072 0.000 1.047 234 V CA 1.555 63.918 62.300 0.105 0.000 1.035 234 V CB -0.457 31.400 31.823 0.057 0.000 0.658 234 V HN 0.118 nan 8.190 nan 0.000 0.452 235 Q N -0.210 119.617 119.800 0.046 0.000 2.050 235 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 235 Q C 2.346 178.118 176.000 -0.379 0.000 0.980 235 Q CA 1.778 57.572 55.803 -0.016 0.000 0.840 235 Q CB -0.529 28.308 28.738 0.166 0.000 0.898 235 Q HN 0.722 nan 8.270 nan 0.000 0.424 236 G N 0.850 109.322 108.800 -0.547 0.000 2.453 236 G HA2 -0.277 3.683 3.960 0.001 0.000 0.215 236 G HA3 -0.277 3.683 3.960 0.001 0.000 0.215 236 G C 1.338 176.008 174.900 -0.383 0.000 1.201 236 G CA 0.766 45.253 45.100 -1.022 0.000 0.784 236 G HN 0.316 nan 8.290 nan 0.000 0.545 237 I N 0.722 121.286 120.570 -0.010 0.000 2.208 237 I HA -0.156 4.014 4.170 0.001 0.000 0.245 237 I C 2.785 179.014 176.117 0.186 0.000 1.097 237 I CA 1.537 62.946 61.300 0.182 0.000 1.363 237 I CB -0.314 37.962 38.000 0.460 0.000 1.051 237 I HN 0.260 nan 8.210 nan 0.000 0.413 238 Q N -0.483 119.378 119.800 0.101 0.000 2.297 238 Q HA -0.131 4.210 4.340 0.001 0.000 0.204 238 Q C 2.205 178.216 176.000 0.018 0.000 0.962 238 Q CA 1.455 57.315 55.803 0.095 0.000 0.879 238 Q CB -0.216 28.567 28.738 0.075 0.000 0.947 238 Q HN 0.698 nan 8.270 nan 0.000 0.462 239 S N -0.273 115.374 115.700 -0.087 0.000 2.507 239 S HA -0.031 4.440 4.470 0.001 0.000 0.235 239 S C 1.620 176.164 174.600 -0.093 0.000 0.988 239 S CA 0.614 58.764 58.200 -0.083 0.000 0.944 239 S CB -0.014 63.100 63.200 -0.143 0.000 0.762 239 S HN 0.302 nan 8.310 nan 0.000 0.526 240 L N -1.917 119.225 121.223 -0.136 0.000 2.537 240 L HA 0.360 4.700 4.340 0.001 0.000 0.224 240 L C 1.244 177.761 176.870 -0.587 0.000 1.065 240 L CA 0.423 55.044 54.840 -0.367 0.000 0.860 240 L CB 0.110 41.883 42.059 -0.476 0.000 1.086 240 L HN 0.269 nan 8.230 nan 0.000 0.482 241 Y N -0.448 119.874 120.300 0.036 0.000 2.499 241 Y HA 0.482 5.033 4.550 0.001 0.000 0.253 241 Y C 1.274 177.200 175.900 0.043 0.000 1.105 241 Y CA 0.031 58.159 58.100 0.047 0.000 1.240 241 Y CB 0.590 39.089 38.460 0.064 0.000 1.289 241 Y HN 0.083 nan 8.280 nan 0.000 0.534 242 G N 1.749 110.638 108.800 0.148 0.000 2.828 242 G HA2 -0.196 3.764 3.960 0.001 0.000 0.463 242 G HA3 -0.196 3.764 3.960 0.001 0.000 0.463 242 G C -2.766 172.209 174.900 0.124 0.000 1.394 242 G CA -0.769 44.395 45.100 0.106 0.000 0.862 242 G HN 0.031 nan 8.290 nan 0.000 0.540 243 P HA 0.000 nan 4.420 nan 0.000 0.216 243 P CA 0.000 63.151 63.100 0.084 0.000 0.800 243 P CB 0.000 31.738 31.700 0.064 0.000 0.726