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 2f8d_1_B DATA FIRST_RESID 89 DATA SEQUENCE EKTIRIGFVG SLLFGLLPRI IHLYRQAHPN LRIELYEMGT KAQTEALKEG DATA SEQUENCE RIDAGFGRLK ISDPAIKRTL LRNERLMVAV HASHPLNQMK DKGVHLNDLI DATA SEQUENCE DEKILLYPSS PKPNFSTHVM NIFSDHGLEP TKINEVREVQ LALGLVAAGE DATA SEQUENCE GISLVPASTQ SIQLFNLSYV PLLDPDAITP IYIAVRNMEE STYIYSLYET DATA SEQUENCE IRQIYAYEGF TEPPNWLE 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 89 E HA 0.000 nan 4.350 nan 0.000 0.291 89 E C 0.000 176.582 176.600 -0.030 0.000 1.382 89 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 89 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 90 K N 1.158 121.525 120.400 -0.056 0.000 2.235 90 K HA 0.520 4.840 4.320 -0.000 0.000 0.266 90 K C -1.113 175.396 176.600 -0.152 0.000 0.980 90 K CA -0.120 56.096 56.287 -0.118 0.000 0.849 90 K CB 1.440 33.836 32.500 -0.172 0.000 1.098 90 K HN 0.111 nan 8.250 nan 0.000 0.445 91 T N 5.156 119.629 114.554 -0.136 0.000 2.807 91 T HA 0.488 4.838 4.350 -0.000 0.000 0.279 91 T C -0.583 174.047 174.700 -0.118 0.000 0.993 91 T CA -0.675 61.366 62.100 -0.098 0.000 0.970 91 T CB 0.564 69.416 68.868 -0.027 0.000 0.950 91 T HN 0.340 nan 8.240 nan 0.000 0.441 92 I N 3.596 124.110 120.570 -0.093 0.000 2.378 92 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 92 I C 0.408 176.564 176.117 0.065 0.000 0.992 92 I CA -0.713 60.572 61.300 -0.024 0.000 1.154 92 I CB 1.465 39.466 38.000 0.002 0.000 1.315 92 I HN 0.468 nan 8.210 nan 0.000 0.448 93 R N 6.758 127.319 120.500 0.101 0.000 2.393 93 R HA 0.734 5.074 4.340 -0.000 0.000 0.310 93 R C -0.835 175.579 176.300 0.189 0.000 0.968 93 R CA -0.684 55.535 56.100 0.198 0.000 0.867 93 R CB 2.122 32.573 30.300 0.252 0.000 1.124 93 R HN 0.470 nan 8.270 nan 0.000 0.450 94 I N 1.230 121.947 120.570 0.246 0.000 2.466 94 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 94 I C 0.364 176.693 176.117 0.353 0.000 1.026 94 I CA -0.734 60.708 61.300 0.236 0.000 1.078 94 I CB 2.319 40.459 38.000 0.233 0.000 1.249 94 I HN 0.655 nan 8.210 nan 0.000 0.429 95 G N 5.557 114.511 108.800 0.257 0.000 2.389 95 G HA2 0.756 4.716 3.960 -0.000 0.000 0.328 95 G HA3 0.756 4.716 3.960 -0.000 0.000 0.328 95 G C -1.151 173.947 174.900 0.329 0.000 1.133 95 G CA -0.309 44.926 45.100 0.225 0.000 0.891 95 G HN 0.570 nan 8.290 nan 0.000 0.485 96 F N 0.284 120.334 119.950 0.166 0.000 2.678 96 F HA 0.663 5.190 4.527 -0.000 0.000 0.308 96 F C -0.546 175.331 175.800 0.128 0.000 1.118 96 F CA -1.681 56.432 58.000 0.189 0.000 0.959 96 F CB 1.138 40.254 39.000 0.193 0.000 1.305 96 F HN 0.613 nan 8.300 nan 0.000 0.443 97 V N 0.595 120.642 119.914 0.222 0.000 2.743 97 V HA 0.742 4.862 4.120 -0.000 0.000 0.301 97 V C 1.092 177.346 176.094 0.266 0.000 1.057 97 V CA 0.274 62.646 62.300 0.120 0.000 1.006 97 V CB 0.940 32.839 31.823 0.128 0.000 1.024 97 V HN 1.274 nan 8.190 nan 0.000 0.473 98 G N 2.118 111.019 108.800 0.168 0.000 2.422 98 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 98 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 98 G C 1.580 176.537 174.900 0.096 0.000 1.146 98 G CA 1.288 46.501 45.100 0.188 0.000 0.769 98 G HN 1.313 nan 8.290 nan 0.000 0.547 99 S N 0.567 116.344 115.700 0.128 0.000 2.440 99 S HA 0.004 4.474 4.470 -0.000 0.000 0.238 99 S C 2.221 176.889 174.600 0.115 0.000 1.010 99 S CA 0.940 59.234 58.200 0.157 0.000 0.972 99 S CB -0.345 62.884 63.200 0.049 0.000 0.774 99 S HN 0.314 nan 8.310 nan 0.000 0.501 100 L N 0.448 121.717 121.223 0.078 0.000 2.376 100 L HA 0.110 4.450 4.340 -0.000 0.000 0.219 100 L C 2.203 179.029 176.870 -0.073 0.000 1.133 100 L CA 0.498 55.354 54.840 0.027 0.000 0.816 100 L CB -0.601 41.490 42.059 0.055 0.000 0.933 100 L HN 0.325 nan 8.230 nan 0.000 0.449 101 L N -1.247 119.872 121.223 -0.174 0.000 2.265 101 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 101 L C 1.920 178.594 176.870 -0.328 0.000 1.117 101 L CA 1.071 55.713 54.840 -0.330 0.000 0.782 101 L CB -0.354 41.443 42.059 -0.438 0.000 0.914 101 L HN 0.190 nan 8.230 nan 0.000 0.441 102 F N -0.525 119.401 119.950 -0.039 0.000 2.743 102 F HA 0.158 4.685 4.527 -0.000 0.000 0.297 102 F C 1.827 177.594 175.800 -0.054 0.000 1.131 102 F CA 0.152 58.123 58.000 -0.048 0.000 1.426 102 F CB -0.699 38.270 39.000 -0.052 0.000 1.116 102 F HN -0.065 nan 8.300 nan 0.000 0.583 103 G N -0.220 108.630 108.800 0.083 0.000 3.022 103 G HA2 0.301 4.260 3.960 -0.000 0.000 0.157 103 G HA3 0.301 4.260 3.960 -0.000 0.000 0.157 103 G C 0.776 175.678 174.900 0.005 0.000 1.468 103 G CA -0.417 44.705 45.100 0.037 0.000 1.058 103 G HN 0.093 nan 8.290 nan 0.000 0.581 104 L N 0.219 121.440 121.223 -0.003 0.000 2.567 104 L HA 0.177 4.517 4.340 -0.000 0.000 0.225 104 L C 2.467 179.290 176.870 -0.078 0.000 1.119 104 L CA -0.183 54.659 54.840 0.005 0.000 0.871 104 L CB -0.033 42.087 42.059 0.102 0.000 1.036 104 L HN 0.300 nan 8.230 nan 0.000 0.459 105 L N 1.504 122.635 121.223 -0.153 0.000 1.990 105 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 105 L C -0.437 176.316 176.870 -0.196 0.000 1.072 105 L CA 2.402 57.093 54.840 -0.249 0.000 0.755 105 L CB -1.404 40.472 42.059 -0.306 0.000 0.889 105 L HN 0.087 nan 8.230 nan 0.000 0.432 106 P HA -0.217 nan 4.420 nan 0.000 0.215 106 P C 1.611 178.878 177.300 -0.055 0.000 1.157 106 P CA 1.672 64.696 63.100 -0.127 0.000 0.874 106 P CB -0.216 31.409 31.700 -0.126 0.000 0.790 107 R N -0.220 120.250 120.500 -0.049 0.000 2.091 107 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 107 R C 2.226 178.537 176.300 0.018 0.000 1.136 107 R CA 1.526 57.618 56.100 -0.013 0.000 0.959 107 R CB -0.875 29.414 30.300 -0.018 0.000 0.856 107 R HN 0.152 nan 8.270 nan 0.000 0.437 108 I N 0.688 121.242 120.570 -0.026 0.000 2.142 108 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 108 I C 2.166 178.298 176.117 0.024 0.000 1.078 108 I CA 0.965 62.244 61.300 -0.036 0.000 1.343 108 I CB -0.245 37.670 38.000 -0.141 0.000 1.046 108 I HN 0.187 nan 8.210 nan 0.000 0.405 109 I N 0.132 120.705 120.570 0.004 0.000 2.163 109 I HA -0.355 3.814 4.170 -0.000 0.000 0.243 109 I C 2.604 178.802 176.117 0.134 0.000 1.085 109 I CA 1.839 63.186 61.300 0.078 0.000 1.347 109 I CB -1.788 36.215 38.000 0.005 0.000 1.044 109 I HN 0.415 nan 8.210 nan 0.000 0.408 110 H N 0.614 119.689 119.070 0.010 0.000 2.352 110 H HA -0.198 4.358 4.556 -0.000 0.000 0.299 110 H C 2.252 177.591 175.328 0.018 0.000 1.097 110 H CA 1.806 57.856 56.048 0.003 0.000 1.311 110 H CB 0.085 29.830 29.762 -0.028 0.000 1.377 110 H HN 0.166 nan 8.280 nan 0.000 0.504 111 L N 0.322 121.596 121.223 0.084 0.000 2.044 111 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 111 L C 2.429 179.325 176.870 0.043 0.000 1.075 111 L CA 1.550 56.409 54.840 0.031 0.000 0.747 111 L CB -1.184 40.899 42.059 0.040 0.000 0.903 111 L HN 0.203 nan 8.230 nan 0.000 0.435 112 Y N 0.552 120.840 120.300 -0.020 0.000 2.081 112 Y HA -0.328 4.222 4.550 -0.000 0.000 0.280 112 Y C 2.821 178.764 175.900 0.072 0.000 1.163 112 Y CA 2.094 60.223 58.100 0.048 0.000 1.135 112 Y CB -0.378 38.118 38.460 0.060 0.000 0.970 112 Y HN 0.135 nan 8.280 nan 0.000 0.498 113 R N -0.119 120.369 120.500 -0.021 0.000 2.119 113 R HA -0.280 4.060 4.340 -0.000 0.000 0.246 113 R C 2.236 178.427 176.300 -0.181 0.000 1.146 113 R CA 2.356 58.373 56.100 -0.138 0.000 0.962 113 R CB -0.331 29.881 30.300 -0.146 0.000 0.863 113 R HN 0.582 nan 8.270 nan 0.000 0.442 114 Q N -1.075 118.603 119.800 -0.202 0.000 2.172 114 Q HA -0.015 4.325 4.340 -0.000 0.000 0.200 114 Q C 1.986 177.868 176.000 -0.197 0.000 0.964 114 Q CA 1.144 56.832 55.803 -0.192 0.000 0.855 114 Q CB 0.073 28.700 28.738 -0.185 0.000 0.918 114 Q HN 0.342 nan 8.270 nan 0.000 0.444 115 A N 0.600 123.275 122.820 -0.243 0.000 2.067 115 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 115 A C 0.474 177.652 177.584 -0.677 0.000 1.158 115 A CA 0.874 52.657 52.037 -0.422 0.000 0.661 115 A CB -0.061 18.679 19.000 -0.435 0.000 0.801 115 A HN 0.323 nan 8.150 nan 0.000 0.452 116 H N -1.041 117.895 119.070 -0.224 0.000 2.448 116 H HA 0.192 4.748 4.556 -0.000 0.000 0.237 116 H C -2.217 173.025 175.328 -0.143 0.000 1.391 116 H CA -1.413 54.531 56.048 -0.173 0.000 1.477 116 H CB 0.757 30.385 29.762 -0.223 0.000 1.520 116 H HN 0.326 nan 8.280 nan 0.000 0.502 117 P HA -0.117 nan 4.420 nan 0.000 0.230 117 P C 0.985 178.273 177.300 -0.020 0.000 1.158 117 P CA 0.723 63.794 63.100 -0.048 0.000 0.769 117 P CB 0.396 32.063 31.700 -0.056 0.000 0.807 118 N N -0.239 118.468 118.700 0.011 0.000 2.376 118 N HA -0.036 4.703 4.740 -0.000 0.000 0.177 118 N C 0.713 176.225 175.510 0.002 0.000 1.024 118 N CA 0.078 53.139 53.050 0.019 0.000 0.893 118 N CB -0.495 38.024 38.487 0.054 0.000 0.980 118 N HN 0.158 nan 8.380 nan 0.000 0.439 119 L N 2.022 123.242 121.223 -0.004 0.000 2.305 119 L HA 0.228 4.568 4.340 -0.000 0.000 0.281 119 L C 0.356 177.187 176.870 -0.065 0.000 1.085 119 L CA -0.559 54.242 54.840 -0.065 0.000 0.813 119 L CB 0.833 42.822 42.059 -0.115 0.000 1.157 119 L HN 0.015 nan 8.230 nan 0.000 0.436 120 R N 5.721 126.178 120.500 -0.072 0.000 2.216 120 R HA 0.466 4.806 4.340 -0.000 0.000 0.332 120 R C -1.175 175.103 176.300 -0.036 0.000 1.056 120 R CA -0.305 55.767 56.100 -0.045 0.000 0.901 120 R CB 0.217 30.495 30.300 -0.036 0.000 1.039 120 R HN 0.724 nan 8.270 nan 0.000 0.456 121 I N 4.080 124.642 120.570 -0.012 0.000 2.362 121 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 121 I C -0.287 175.827 176.117 -0.005 0.000 0.994 121 I CA -0.516 60.798 61.300 0.024 0.000 1.158 121 I CB 1.921 39.965 38.000 0.073 0.000 1.315 121 I HN 0.523 nan 8.210 nan 0.000 0.451 122 E N 6.907 127.103 120.200 -0.007 0.000 2.158 122 E HA 0.564 4.914 4.350 -0.000 0.000 0.271 122 E C -1.196 175.297 176.600 -0.178 0.000 0.911 122 E CA -0.634 55.686 56.400 -0.133 0.000 0.767 122 E CB 2.214 31.860 29.700 -0.091 0.000 1.120 122 E HN 0.437 nan 8.360 nan 0.000 0.405 123 L N 3.669 124.731 121.223 -0.269 0.000 2.307 123 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 123 L C -1.090 175.677 176.870 -0.171 0.000 1.023 123 L CA -0.869 53.958 54.840 -0.022 0.000 0.810 123 L CB 0.594 42.707 42.059 0.089 0.000 1.231 123 L HN 0.519 nan 8.230 nan 0.000 0.423 124 Y N 0.916 121.394 120.300 0.297 0.000 2.373 124 Y HA 0.257 4.807 4.550 -0.000 0.000 0.336 124 Y C 0.017 175.650 175.900 -0.445 0.000 0.979 124 Y CA -0.753 57.355 58.100 0.014 0.000 1.080 124 Y CB 1.854 40.307 38.460 -0.011 0.000 1.190 124 Y HN 0.491 nan 8.280 nan 0.000 0.446 125 E N 6.084 125.994 120.200 -0.482 0.000 2.217 125 E HA 0.458 4.808 4.350 -0.000 0.000 0.279 125 E C -0.978 175.413 176.600 -0.350 0.000 1.068 125 E CA -0.166 55.724 56.400 -0.850 0.000 0.882 125 E CB 0.379 29.788 29.700 -0.485 0.000 1.039 125 E HN 0.743 nan 8.360 nan 0.000 0.418 126 M N 1.690 121.100 119.600 -0.318 0.000 2.471 126 M HA 0.488 4.968 4.480 -0.000 0.000 0.284 126 M C -0.173 176.077 176.300 -0.082 0.000 1.203 126 M CA -1.093 54.126 55.300 -0.135 0.000 0.915 126 M CB 1.253 33.799 32.600 -0.089 0.000 1.734 126 M HN 0.325 nan 8.290 nan 0.000 0.485 127 G N 0.450 109.230 108.800 -0.033 0.000 2.634 127 G HA2 0.408 4.368 3.960 -0.000 0.000 0.255 127 G HA3 0.408 4.368 3.960 -0.000 0.000 0.255 127 G C 0.828 175.732 174.900 0.007 0.000 1.205 127 G CA 0.008 45.111 45.100 0.005 0.000 0.884 127 G HN 0.971 nan 8.290 nan 0.000 0.549 128 T N -1.239 113.331 114.554 0.026 0.000 2.881 128 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 128 T C 1.986 176.682 174.700 -0.007 0.000 1.068 128 T CA 1.199 63.308 62.100 0.015 0.000 1.131 128 T CB -0.028 68.855 68.868 0.025 0.000 0.871 128 T HN 0.370 nan 8.240 nan 0.000 0.479 129 K N 1.617 122.015 120.400 -0.005 0.000 2.031 129 K HA 0.161 4.481 4.320 -0.000 0.000 0.205 129 K C 2.708 179.294 176.600 -0.022 0.000 1.049 129 K CA 1.375 57.654 56.287 -0.013 0.000 0.939 129 K CB -0.846 31.650 32.500 -0.007 0.000 0.717 129 K HN 0.429 nan 8.250 nan 0.000 0.438 130 A N 1.377 124.183 122.820 -0.023 0.000 1.908 130 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 130 A C 2.153 179.711 177.584 -0.043 0.000 1.181 130 A CA 1.644 53.660 52.037 -0.036 0.000 0.627 130 A CB -0.512 18.464 19.000 -0.040 0.000 0.818 130 A HN 0.469 nan 8.150 nan 0.000 0.445 131 Q N -1.068 118.711 119.800 -0.035 0.000 2.061 131 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 131 Q C 2.256 178.231 176.000 -0.041 0.000 0.984 131 Q CA 2.026 57.808 55.803 -0.035 0.000 0.846 131 Q CB -0.463 28.263 28.738 -0.020 0.000 0.902 131 Q HN 0.679 nan 8.270 nan 0.000 0.421 132 T N 1.131 115.661 114.554 -0.039 0.000 2.684 132 T HA -0.157 4.192 4.350 -0.000 0.000 0.267 132 T C 1.552 176.227 174.700 -0.042 0.000 1.036 132 T CA 1.348 63.423 62.100 -0.042 0.000 1.148 132 T CB -0.129 68.714 68.868 -0.041 0.000 0.863 132 T HN 0.243 nan 8.240 nan 0.000 0.436 133 E N 1.068 121.244 120.200 -0.040 0.000 2.107 133 E HA 0.069 4.418 4.350 -0.000 0.000 0.191 133 E C 2.520 179.092 176.600 -0.048 0.000 0.982 133 E CA 0.963 57.339 56.400 -0.041 0.000 0.809 133 E CB -0.548 29.129 29.700 -0.038 0.000 0.756 133 E HN 0.515 nan 8.360 nan 0.000 0.459 134 A N 1.218 124.004 122.820 -0.056 0.000 1.930 134 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 134 A C 2.381 179.932 177.584 -0.055 0.000 1.175 134 A CA 0.901 52.896 52.037 -0.069 0.000 0.627 134 A CB -0.675 18.271 19.000 -0.091 0.000 0.815 134 A HN 0.164 nan 8.150 nan 0.000 0.443 135 L N -0.550 120.645 121.223 -0.047 0.000 2.012 135 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 135 L C 2.573 179.422 176.870 -0.034 0.000 1.073 135 L CA 1.814 56.631 54.840 -0.039 0.000 0.748 135 L CB -0.369 41.665 42.059 -0.042 0.000 0.891 135 L HN 0.340 nan 8.230 nan 0.000 0.431 136 K N -0.150 120.228 120.400 -0.036 0.000 2.148 136 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 136 K C 1.643 178.226 176.600 -0.029 0.000 1.050 136 K CA 1.212 57.481 56.287 -0.031 0.000 0.942 136 K CB -0.038 32.443 32.500 -0.032 0.000 0.724 136 K HN 0.385 nan 8.250 nan 0.000 0.446 137 E N -0.598 119.582 120.200 -0.034 0.000 2.479 137 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 137 E C 0.709 177.290 176.600 -0.033 0.000 1.049 137 E CA 0.211 56.591 56.400 -0.034 0.000 0.870 137 E CB 0.568 30.244 29.700 -0.041 0.000 0.944 137 E HN 0.447 nan 8.360 nan 0.000 0.492 138 G N 1.800 110.582 108.800 -0.030 0.000 2.162 138 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.260 138 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.260 138 G C 0.968 175.850 174.900 -0.031 0.000 0.976 138 G CA 0.566 45.652 45.100 -0.023 0.000 0.655 138 G HN 0.262 nan 8.290 nan 0.000 0.533 139 R N -0.238 120.230 120.500 -0.054 0.000 2.148 139 R HA 0.263 4.603 4.340 -0.000 0.000 0.223 139 R C 1.618 177.865 176.300 -0.089 0.000 1.088 139 R CA 1.436 57.482 56.100 -0.090 0.000 0.985 139 R CB -0.048 30.172 30.300 -0.133 0.000 0.880 139 R HN 0.789 nan 8.270 nan 0.000 0.451 140 I N -3.738 116.801 120.570 -0.051 0.000 3.042 140 I HA 0.351 4.521 4.170 -0.000 0.000 0.310 140 I C -0.443 175.678 176.117 0.007 0.000 1.117 140 I CA -0.881 60.421 61.300 0.003 0.000 1.003 140 I CB 2.420 40.428 38.000 0.014 0.000 1.228 140 I HN -0.270 nan 8.210 nan 0.000 0.443 141 D N 2.184 122.600 120.400 0.027 0.000 2.455 141 D HA 0.350 4.990 4.640 -0.000 0.000 0.228 141 D C 0.367 176.663 176.300 -0.007 0.000 1.070 141 D CA 0.502 54.515 54.000 0.021 0.000 0.881 141 D CB 1.397 42.223 40.800 0.043 0.000 1.087 141 D HN 0.674 nan 8.370 nan 0.000 0.498 142 A N 0.297 123.091 122.820 -0.044 0.000 2.515 142 A HA 0.676 4.996 4.320 -0.000 0.000 0.298 142 A C -0.448 176.999 177.584 -0.228 0.000 1.059 142 A CA -0.434 51.503 52.037 -0.166 0.000 0.698 142 A CB 2.159 21.022 19.000 -0.229 0.000 1.289 142 A HN 0.029 nan 8.150 nan 0.000 0.404 143 G N 0.236 108.837 108.800 -0.332 0.000 2.590 143 G HA2 0.639 4.598 3.960 -0.000 0.000 0.310 143 G HA3 0.639 4.598 3.960 -0.000 0.000 0.310 143 G C -1.374 173.306 174.900 -0.368 0.000 1.347 143 G CA -0.383 44.575 45.100 -0.236 0.000 0.963 143 G HN 0.378 nan 8.290 nan 0.000 0.494 144 F N 1.200 121.240 119.950 0.150 0.000 2.458 144 F HA 0.799 5.326 4.527 -0.000 0.000 0.336 144 F C 0.790 176.685 175.800 0.159 0.000 1.114 144 F CA -0.341 57.754 58.000 0.157 0.000 0.987 144 F CB 2.580 41.672 39.000 0.153 0.000 1.130 144 F HN 0.752 nan 8.300 nan 0.000 0.458 145 G N 2.177 111.183 108.800 0.343 0.000 2.606 145 G HA2 0.469 4.429 3.960 -0.000 0.000 0.300 145 G HA3 0.469 4.429 3.960 -0.000 0.000 0.300 145 G C -0.346 174.722 174.900 0.281 0.000 1.360 145 G CA -0.839 44.413 45.100 0.253 0.000 0.783 145 G HN 0.496 nan 8.290 nan 0.000 0.484 146 R N -1.319 119.314 120.500 0.222 0.000 2.419 146 R HA 0.308 4.648 4.340 -0.000 0.000 0.235 146 R C 0.007 176.442 176.300 0.226 0.000 0.899 146 R CA -0.022 56.193 56.100 0.191 0.000 1.048 146 R CB 0.446 30.790 30.300 0.073 0.000 1.182 146 R HN 0.261 nan 8.270 nan 0.000 0.544 147 L N 1.532 122.859 121.223 0.173 0.000 2.317 147 L HA 0.355 4.695 4.340 -0.000 0.000 0.281 147 L C -0.396 176.457 176.870 -0.027 0.000 1.024 147 L CA -0.855 54.047 54.840 0.104 0.000 0.810 147 L CB 1.680 43.788 42.059 0.082 0.000 1.240 147 L HN -0.279 nan 8.230 nan 0.000 0.427 148 K N 3.044 123.382 120.400 -0.103 0.000 2.295 148 K HA 0.491 4.811 4.320 -0.000 0.000 0.270 148 K C -0.752 175.777 176.600 -0.118 0.000 1.011 148 K CA 0.052 56.196 56.287 -0.238 0.000 0.953 148 K CB 0.665 33.036 32.500 -0.216 0.000 0.956 148 K HN 0.303 nan 8.250 nan 0.000 0.477 149 I N 0.989 121.482 120.570 -0.128 0.000 2.498 149 I HA 0.136 4.305 4.170 -0.000 0.000 0.290 149 I C -0.277 175.791 176.117 -0.082 0.000 1.032 149 I CA -0.595 60.658 61.300 -0.078 0.000 1.073 149 I CB 1.860 39.825 38.000 -0.058 0.000 1.251 149 I HN 0.494 nan 8.210 nan 0.000 0.426 150 S N 5.325 120.990 115.700 -0.059 0.000 2.422 150 S HA 0.273 4.742 4.470 -0.000 0.000 0.283 150 S C -0.639 173.933 174.600 -0.047 0.000 1.163 150 S CA -0.076 58.092 58.200 -0.053 0.000 1.054 150 S CB -0.120 63.057 63.200 -0.039 0.000 0.967 150 S HN 0.630 nan 8.310 nan 0.000 0.499 151 D N 4.908 125.277 120.400 -0.052 0.000 2.738 151 D HA 0.257 4.896 4.640 -0.000 0.000 0.218 151 D C -2.011 174.262 176.300 -0.046 0.000 1.345 151 D CA -1.267 52.706 54.000 -0.046 0.000 0.943 151 D CB 2.180 42.951 40.800 -0.047 0.000 1.514 151 D HN 0.272 nan 8.370 nan 0.000 0.585 152 P HA -0.038 nan 4.420 nan 0.000 0.225 152 P C 0.890 178.165 177.300 -0.042 0.000 1.148 152 P CA 0.405 63.481 63.100 -0.039 0.000 0.779 152 P CB 0.300 31.981 31.700 -0.033 0.000 0.780 153 A N -1.233 121.562 122.820 -0.041 0.000 2.238 153 A HA 0.162 4.482 4.320 -0.000 0.000 0.208 153 A C 0.955 178.510 177.584 -0.048 0.000 1.177 153 A CA 0.350 52.363 52.037 -0.041 0.000 0.804 153 A CB -0.586 18.392 19.000 -0.036 0.000 0.823 153 A HN 0.153 nan 8.150 nan 0.000 0.482 154 I N -0.414 120.123 120.570 -0.055 0.000 2.509 154 I HA 0.271 4.441 4.170 -0.000 0.000 0.293 154 I C -0.015 176.060 176.117 -0.071 0.000 1.020 154 I CA -0.359 60.904 61.300 -0.063 0.000 1.088 154 I CB 2.064 40.025 38.000 -0.065 0.000 1.267 154 I HN 0.002 nan 8.210 nan 0.000 0.430 155 K N 6.756 127.109 120.400 -0.078 0.000 2.240 155 K HA 0.513 4.832 4.320 -0.000 0.000 0.271 155 K C -0.715 175.840 176.600 -0.075 0.000 1.018 155 K CA -0.646 55.589 56.287 -0.088 0.000 0.874 155 K CB 0.952 33.380 32.500 -0.121 0.000 1.098 155 K HN 0.598 nan 8.250 nan 0.000 0.458 156 R N 2.631 123.095 120.500 -0.059 0.000 2.562 156 R HA 0.342 4.682 4.340 -0.000 0.000 0.298 156 R C -1.269 175.067 176.300 0.060 0.000 0.961 156 R CA -0.371 55.715 56.100 -0.025 0.000 0.881 156 R CB 1.843 32.072 30.300 -0.119 0.000 1.159 156 R HN 0.549 nan 8.270 nan 0.000 0.450 157 T N 4.730 119.383 114.554 0.164 0.000 2.848 157 T HA 0.217 4.567 4.350 -0.000 0.000 0.285 157 T C -0.922 173.989 174.700 0.351 0.000 0.995 157 T CA -0.622 61.608 62.100 0.218 0.000 0.970 157 T CB 1.311 70.279 68.868 0.168 0.000 0.976 157 T HN 0.410 nan 8.240 nan 0.000 0.441 158 L N 4.651 126.058 121.223 0.306 0.000 2.418 158 L HA 0.316 4.656 4.340 -0.000 0.000 0.274 158 L C 0.557 177.490 176.870 0.106 0.000 1.135 158 L CA 0.262 55.171 54.840 0.115 0.000 0.870 158 L CB -0.217 41.881 42.059 0.066 0.000 1.154 158 L HN 0.735 nan 8.230 nan 0.000 0.462 159 L N 4.823 126.083 121.223 0.063 0.000 2.189 159 L HA 0.257 4.597 4.340 -0.000 0.000 0.199 159 L C 0.762 177.733 176.870 0.168 0.000 1.074 159 L CA 0.344 55.273 54.840 0.148 0.000 0.783 159 L CB -0.257 41.895 42.059 0.154 0.000 0.955 159 L HN 0.760 nan 8.230 nan 0.000 0.460 160 R N -1.159 119.338 120.500 -0.005 0.000 2.690 160 R HA 0.323 4.663 4.340 -0.000 0.000 0.269 160 R C -1.583 174.601 176.300 -0.194 0.000 1.037 160 R CA -0.816 55.203 56.100 -0.134 0.000 0.877 160 R CB 0.849 30.934 30.300 -0.358 0.000 1.255 160 R HN -0.199 nan 8.270 nan 0.000 0.467 161 N N 1.291 119.883 118.700 -0.180 0.000 2.422 161 N HA 0.146 4.886 4.740 -0.000 0.000 0.266 161 N C -1.158 174.255 175.510 -0.162 0.000 1.007 161 N CA -0.368 52.594 53.050 -0.146 0.000 0.941 161 N CB 1.836 40.273 38.487 -0.084 0.000 1.115 161 N HN 0.526 nan 8.380 nan 0.000 0.492 162 E N 1.671 121.790 120.200 -0.135 0.000 2.249 162 E HA 0.184 4.534 4.350 -0.000 0.000 0.280 162 E C -0.198 176.371 176.600 -0.051 0.000 1.016 162 E CA -0.784 55.546 56.400 -0.117 0.000 0.830 162 E CB 0.940 30.582 29.700 -0.097 0.000 1.081 162 E HN 0.170 nan 8.360 nan 0.000 0.395 163 R N 2.747 123.217 120.500 -0.049 0.000 2.590 163 R HA 0.161 4.501 4.340 -0.000 0.000 0.274 163 R C -0.137 176.168 176.300 0.008 0.000 1.061 163 R CA 0.012 56.099 56.100 -0.023 0.000 1.081 163 R CB -0.031 30.250 30.300 -0.032 0.000 0.984 163 R HN 0.543 nan 8.270 nan 0.000 0.448 164 L N 3.647 124.883 121.223 0.022 0.000 2.375 164 L HA 0.353 4.693 4.340 -0.000 0.000 0.271 164 L C 0.469 177.356 176.870 0.029 0.000 1.107 164 L CA -0.128 54.744 54.840 0.054 0.000 0.806 164 L CB 0.689 42.771 42.059 0.037 0.000 1.146 164 L HN 0.247 nan 8.230 nan 0.000 0.447 165 M N 2.386 122.029 119.600 0.072 0.000 2.662 165 M HA 0.450 4.930 4.480 -0.000 0.000 0.310 165 M C -0.807 175.566 176.300 0.121 0.000 1.204 165 M CA -0.833 54.519 55.300 0.085 0.000 0.891 165 M CB 2.106 34.778 32.600 0.120 0.000 1.732 165 M HN 0.106 nan 8.290 nan 0.000 0.467 166 V N 1.594 121.561 119.914 0.089 0.000 2.407 166 V HA 0.593 4.712 4.120 -0.000 0.000 0.278 166 V C 0.336 176.460 176.094 0.050 0.000 1.037 166 V CA -0.882 61.458 62.300 0.066 0.000 0.900 166 V CB 0.947 32.774 31.823 0.007 0.000 0.983 166 V HN 0.943 nan 8.190 nan 0.000 0.459 167 A N 5.443 128.276 122.820 0.022 0.000 2.289 167 A HA 0.810 5.130 4.320 -0.000 0.000 0.298 167 A C -0.224 177.264 177.584 -0.161 0.000 1.208 167 A CA -0.351 51.588 52.037 -0.163 0.000 0.845 167 A CB 0.884 19.785 19.000 -0.165 0.000 1.125 167 A HN 1.467 nan 8.150 nan 0.000 0.517 168 V N 0.482 120.269 119.914 -0.213 0.000 3.114 168 V HA 0.516 4.636 4.120 -0.000 0.000 0.308 168 V C -0.081 175.954 176.094 -0.098 0.000 1.168 168 V CA -1.003 61.207 62.300 -0.150 0.000 1.015 168 V CB 1.475 33.181 31.823 -0.194 0.000 1.050 168 V HN 0.966 nan 8.190 nan 0.000 0.433 169 H N 1.817 120.849 119.070 -0.062 0.000 2.732 169 H HA 0.407 4.962 4.556 -0.000 0.000 0.351 169 H C 1.301 176.609 175.328 -0.034 0.000 1.090 169 H CA 0.670 56.692 56.048 -0.044 0.000 1.431 169 H CB 2.151 31.919 29.762 0.010 0.000 1.447 169 H HN 1.073 nan 8.280 nan 0.000 0.582 170 A N 3.378 125.956 122.820 -0.404 0.000 2.024 170 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 170 A C 2.361 179.970 177.584 0.041 0.000 1.164 170 A CA 1.964 53.884 52.037 -0.196 0.000 0.643 170 A CB -0.633 18.169 19.000 -0.330 0.000 0.806 170 A HN 0.751 nan 8.150 nan 0.000 0.451 171 S N -1.349 114.532 115.700 0.302 0.000 2.562 171 S HA -0.025 4.445 4.470 -0.000 0.000 0.221 171 S C 0.829 175.515 174.600 0.143 0.000 0.975 171 S CA -0.159 58.165 58.200 0.206 0.000 0.918 171 S CB -0.574 62.739 63.200 0.189 0.000 0.772 171 S HN 0.621 nan 8.310 nan 0.000 0.531 172 H N 3.219 122.347 119.070 0.096 0.000 2.848 172 H HA 0.171 4.727 4.556 -0.000 0.000 0.341 172 H C -1.776 173.567 175.328 0.025 0.000 1.060 172 H CA -1.110 54.965 56.048 0.046 0.000 1.444 172 H CB 1.207 30.996 29.762 0.045 0.000 1.446 172 H HN 0.050 nan 8.280 nan 0.000 0.583 173 P HA -0.202 nan 4.420 nan 0.000 0.218 173 P C 1.866 179.286 177.300 0.200 0.000 1.152 173 P CA 1.222 64.359 63.100 0.061 0.000 0.857 173 P CB 0.156 31.832 31.700 -0.040 0.000 0.787 174 L N -1.291 120.200 121.223 0.447 0.000 2.187 174 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 174 L C 2.196 179.125 176.870 0.099 0.000 1.100 174 L CA 1.373 56.331 54.840 0.198 0.000 0.765 174 L CB -0.933 41.151 42.059 0.041 0.000 0.904 174 L HN 0.030 nan 8.230 nan 0.000 0.437 175 N N -0.296 118.469 118.700 0.109 0.000 2.453 175 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 175 N C 1.785 177.316 175.510 0.035 0.000 1.041 175 N CA 0.634 53.712 53.050 0.046 0.000 0.900 175 N CB 0.082 38.590 38.487 0.034 0.000 0.961 175 N HN 0.128 nan 8.380 nan 0.000 0.443 176 Q N -0.395 119.434 119.800 0.048 0.000 2.248 176 Q HA -0.008 4.332 4.340 -0.000 0.000 0.208 176 Q C 0.645 176.661 176.000 0.027 0.000 0.984 176 Q CA 1.268 57.091 55.803 0.033 0.000 0.875 176 Q CB -0.125 28.635 28.738 0.036 0.000 0.910 176 Q HN 0.429 nan 8.270 nan 0.000 0.433 177 M N -0.794 118.825 119.600 0.032 0.000 2.756 177 M HA 0.147 4.626 4.480 -0.000 0.000 0.320 177 M C 1.078 177.387 176.300 0.015 0.000 1.245 177 M CA 0.019 55.335 55.300 0.026 0.000 0.972 177 M CB 0.567 33.187 32.600 0.035 0.000 1.327 177 M HN -0.075 nan 8.290 nan 0.000 0.505 178 K N 0.700 121.107 120.400 0.011 0.000 2.074 178 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 178 K C 0.895 177.497 176.600 0.004 0.000 1.048 178 K CA 1.894 58.185 56.287 0.006 0.000 0.926 178 K CB 0.212 32.713 32.500 0.001 0.000 0.713 178 K HN 0.302 nan 8.250 nan 0.000 0.444 179 D N 0.090 120.492 120.400 0.003 0.000 2.137 179 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 179 D C 1.787 178.087 176.300 -0.000 0.000 0.970 179 D CA 1.025 55.026 54.000 0.001 0.000 0.837 179 D CB -0.017 40.783 40.800 0.001 0.000 0.981 179 D HN 0.247 nan 8.370 nan 0.000 0.475 180 K N 0.038 120.440 120.400 0.004 0.000 1.984 180 K HA 0.046 4.365 4.320 -0.000 0.000 0.209 180 K C 0.705 177.300 176.600 -0.009 0.000 1.046 180 K CA 1.373 57.663 56.287 0.005 0.000 0.934 180 K CB 0.086 32.596 32.500 0.017 0.000 0.717 180 K HN 0.215 nan 8.250 nan 0.000 0.438 181 G N -0.466 108.328 108.800 -0.011 0.000 2.570 181 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.686 181 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.686 181 G C -0.776 174.102 174.900 -0.036 0.000 1.257 181 G CA -0.518 44.560 45.100 -0.037 0.000 0.846 181 G HN 0.656 nan 8.290 nan 0.000 0.627 182 V N -2.340 117.536 119.914 -0.064 0.000 3.164 182 V HA 0.984 5.104 4.120 -0.000 0.000 0.313 182 V C 0.053 176.059 176.094 -0.145 0.000 1.188 182 V CA -1.175 61.113 62.300 -0.020 0.000 1.058 182 V CB 1.746 33.587 31.823 0.029 0.000 1.110 182 V HN 1.143 nan 8.190 nan 0.000 0.453 183 H N -0.293 118.774 119.070 -0.005 0.000 2.573 183 H HA 0.637 5.193 4.556 -0.000 0.000 0.351 183 H C 0.815 176.131 175.328 -0.020 0.000 1.163 183 H CA -0.386 55.648 56.048 -0.024 0.000 1.205 183 H CB 1.726 31.483 29.762 -0.008 0.000 1.605 183 H HN 0.612 nan 8.280 nan 0.000 0.525 184 L N 0.624 121.869 121.223 0.036 0.000 2.051 184 L HA -0.287 4.053 4.340 -0.000 0.000 0.214 184 L C 1.990 178.977 176.870 0.195 0.000 1.076 184 L CA 1.637 56.495 54.840 0.029 0.000 0.758 184 L CB -0.346 41.597 42.059 -0.193 0.000 0.890 184 L HN 0.655 nan 8.230 nan 0.000 0.433 185 N N 0.076 118.871 118.700 0.159 0.000 2.205 185 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 185 N C 1.353 176.929 175.510 0.111 0.000 1.015 185 N CA 1.319 54.447 53.050 0.130 0.000 0.862 185 N CB -0.104 38.430 38.487 0.078 0.000 0.986 185 N HN 0.286 nan 8.380 nan 0.000 0.429 186 D N -0.427 120.047 120.400 0.122 0.000 2.350 186 D HA -0.061 4.579 4.640 -0.000 0.000 0.216 186 D C 1.365 177.725 176.300 0.099 0.000 0.968 186 D CA 0.548 54.609 54.000 0.101 0.000 0.894 186 D CB 0.178 41.043 40.800 0.108 0.000 0.909 186 D HN 0.454 nan 8.370 nan 0.000 0.520 187 L N 0.489 121.786 121.223 0.123 0.000 2.513 187 L HA 0.157 4.497 4.340 -0.000 0.000 0.222 187 L C 2.443 179.338 176.870 0.041 0.000 1.096 187 L CA 0.060 54.968 54.840 0.114 0.000 0.857 187 L CB -0.277 41.909 42.059 0.210 0.000 1.026 187 L HN -0.026 nan 8.230 nan 0.000 0.469 188 I N -1.875 118.705 120.570 0.017 0.000 2.315 188 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 188 I C 1.233 177.304 176.117 -0.077 0.000 1.125 188 I CA 1.609 62.856 61.300 -0.088 0.000 1.392 188 I CB -0.432 37.534 38.000 -0.057 0.000 1.065 188 I HN 0.163 nan 8.210 nan 0.000 0.424 189 D N 0.919 121.307 120.400 -0.021 0.000 2.339 189 D HA 0.094 4.734 4.640 -0.000 0.000 0.217 189 D C 0.558 176.861 176.300 0.006 0.000 1.050 189 D CA 0.313 54.306 54.000 -0.012 0.000 0.856 189 D CB 0.137 40.939 40.800 0.003 0.000 0.922 189 D HN 0.465 nan 8.370 nan 0.000 0.518 190 E N 1.049 121.259 120.200 0.016 0.000 2.349 190 E HA 0.093 4.443 4.350 -0.000 0.000 0.265 190 E C 0.235 176.844 176.600 0.015 0.000 1.064 190 E CA -0.295 56.132 56.400 0.045 0.000 0.886 190 E CB 1.414 31.151 29.700 0.061 0.000 1.036 190 E HN -0.048 nan 8.360 nan 0.000 0.413 191 K N 2.687 123.107 120.400 0.034 0.000 2.315 191 K HA 0.186 4.506 4.320 -0.000 0.000 0.291 191 K C -0.482 176.134 176.600 0.027 0.000 1.074 191 K CA -0.085 56.215 56.287 0.021 0.000 0.936 191 K CB -0.087 32.430 32.500 0.028 0.000 1.049 191 K HN 0.363 nan 8.250 nan 0.000 0.471 192 I N 6.360 126.938 120.570 0.012 0.000 2.315 192 I HA 0.168 4.337 4.170 -0.000 0.000 0.291 192 I C -0.264 175.891 176.117 0.063 0.000 1.006 192 I CA -0.763 60.559 61.300 0.037 0.000 1.265 192 I CB 1.155 39.160 38.000 0.008 0.000 1.387 192 I HN 0.417 nan 8.210 nan 0.000 0.475 193 L N 7.494 128.780 121.223 0.104 0.000 2.260 193 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 193 L C -0.282 176.721 176.870 0.222 0.000 1.057 193 L CA -0.330 54.594 54.840 0.140 0.000 0.811 193 L CB 0.489 42.628 42.059 0.134 0.000 1.184 193 L HN 0.427 nan 8.230 nan 0.000 0.429 194 L N 4.257 125.594 121.223 0.190 0.000 2.352 194 L HA 0.612 4.952 4.340 -0.000 0.000 0.269 194 L C -0.580 176.471 176.870 0.301 0.000 1.034 194 L CA -0.808 54.142 54.840 0.184 0.000 0.806 194 L CB 1.502 43.603 42.059 0.068 0.000 1.244 194 L HN 0.503 nan 8.230 nan 0.000 0.447 195 Y N 0.478 120.901 120.300 0.205 0.000 2.689 195 Y HA 0.703 5.253 4.550 -0.000 0.000 0.333 195 Y C -3.126 172.943 175.900 0.282 0.000 1.208 195 Y CA -2.283 55.939 58.100 0.205 0.000 1.055 195 Y CB 0.690 39.263 38.460 0.188 0.000 1.304 195 Y HN 0.248 nan 8.280 nan 0.000 0.455 196 P HA 0.268 nan 4.420 nan 0.000 0.317 196 P C -0.069 177.347 177.300 0.194 0.000 1.307 196 P CA -0.351 62.948 63.100 0.332 0.000 0.749 196 P CB 1.315 33.194 31.700 0.298 0.000 1.377 197 S N -3.123 112.669 115.700 0.153 0.000 2.568 197 S HA 0.137 4.607 4.470 -0.000 0.000 0.232 197 S C 0.898 175.549 174.600 0.084 0.000 0.975 197 S CA -0.294 57.969 58.200 0.105 0.000 0.949 197 S CB -1.215 62.039 63.200 0.091 0.000 0.829 197 S HN 0.571 nan 8.310 nan 0.000 0.479 198 S N 1.957 117.711 115.700 0.091 0.000 2.598 198 S HA 0.331 4.801 4.470 -0.000 0.000 0.256 198 S C -2.690 171.943 174.600 0.057 0.000 1.350 198 S CA -0.768 57.473 58.200 0.069 0.000 0.984 198 S CB -0.949 62.294 63.200 0.072 0.000 0.930 198 S HN 0.169 nan 8.310 nan 0.000 0.577 199 P HA 0.224 nan 4.420 nan 0.000 0.266 199 P C -0.642 176.680 177.300 0.038 0.000 1.195 199 P CA -0.066 63.054 63.100 0.033 0.000 0.768 199 P CB 0.241 31.953 31.700 0.021 0.000 0.838 200 K N 3.475 123.895 120.400 0.033 0.000 2.118 200 K HA 0.371 4.691 4.320 -0.000 0.000 0.264 200 K C -1.858 174.758 176.600 0.027 0.000 1.000 200 K CA -1.508 54.800 56.287 0.034 0.000 0.929 200 K CB -0.235 32.281 32.500 0.028 0.000 1.021 200 K HN 0.440 nan 8.250 nan 0.000 0.463 201 P HA 0.095 nan 4.420 nan 0.000 0.276 201 P C -1.353 175.984 177.300 0.061 0.000 1.230 201 P CA -0.372 62.753 63.100 0.043 0.000 0.776 201 P CB 0.747 32.472 31.700 0.042 0.000 0.888 202 N N 0.994 119.739 118.700 0.074 0.000 3.379 202 N HA 0.177 4.917 4.740 -0.000 0.000 0.350 202 N C 0.373 175.967 175.510 0.141 0.000 1.553 202 N CA -0.916 52.202 53.050 0.113 0.000 0.712 202 N CB -0.341 38.214 38.487 0.114 0.000 1.880 202 N HN 0.167 nan 8.380 nan 0.000 0.648 203 F N 0.728 120.683 119.950 0.008 0.000 2.216 203 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 203 F C 2.218 177.995 175.800 -0.037 0.000 1.085 203 F CA 2.058 60.046 58.000 -0.020 0.000 1.326 203 F CB -0.393 38.531 39.000 -0.127 0.000 1.027 203 F HN 0.566 nan 8.300 nan 0.000 0.497 204 S N -1.311 114.307 115.700 -0.136 0.000 2.383 204 S HA -0.209 4.261 4.470 -0.000 0.000 0.227 204 S C 2.180 176.696 174.600 -0.139 0.000 1.026 204 S CA 1.382 59.465 58.200 -0.196 0.000 0.981 204 S CB -1.481 61.683 63.200 -0.060 0.000 0.818 204 S HN 0.587 nan 8.310 nan 0.000 0.472 205 T N -0.084 114.436 114.554 -0.056 0.000 2.867 205 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 205 T C 1.776 176.447 174.700 -0.047 0.000 1.057 205 T CA 1.612 63.695 62.100 -0.028 0.000 1.136 205 T CB -0.885 67.990 68.868 0.012 0.000 0.874 205 T HN 0.661 nan 8.240 nan 0.000 0.466 206 H N 0.680 119.659 119.070 -0.151 0.000 2.321 206 H HA 0.048 4.604 4.556 -0.000 0.000 0.300 206 H C 2.112 177.292 175.328 -0.246 0.000 1.087 206 H CA 1.923 57.869 56.048 -0.170 0.000 1.319 206 H CB -0.654 29.011 29.762 -0.162 0.000 1.379 206 H HN 0.243 nan 8.280 nan 0.000 0.501 207 V N 0.324 119.934 119.914 -0.507 0.000 2.295 207 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 207 V C 2.465 178.459 176.094 -0.167 0.000 1.049 207 V CA 1.905 63.930 62.300 -0.458 0.000 1.024 207 V CB -0.488 31.082 31.823 -0.423 0.000 0.648 207 V HN 0.471 nan 8.190 nan 0.000 0.447 208 M N 0.008 119.575 119.600 -0.054 0.000 2.159 208 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 208 M C 2.052 178.373 176.300 0.036 0.000 1.063 208 M CA 1.489 56.834 55.300 0.075 0.000 1.110 208 M CB -1.730 30.880 32.600 0.017 0.000 1.374 208 M HN 0.399 nan 8.290 nan 0.000 0.411 209 N N 0.730 119.386 118.700 -0.074 0.000 2.104 209 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 209 N C 1.718 177.168 175.510 -0.100 0.000 1.024 209 N CA 1.171 54.173 53.050 -0.079 0.000 0.853 209 N CB -0.337 38.094 38.487 -0.094 0.000 1.008 209 N HN 0.255 nan 8.380 nan 0.000 0.424 210 I N 0.439 120.859 120.570 -0.250 0.000 2.226 210 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 210 I C 1.879 177.954 176.117 -0.069 0.000 1.100 210 I CA 0.968 62.135 61.300 -0.222 0.000 1.374 210 I CB -1.125 36.607 38.000 -0.447 0.000 1.057 210 I HN -0.028 nan 8.210 nan 0.000 0.413 211 F N 0.893 120.819 119.950 -0.039 0.000 2.134 211 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 211 F C 3.020 178.848 175.800 0.046 0.000 1.097 211 F CA 1.777 59.780 58.000 0.005 0.000 1.264 211 F CB -1.000 37.979 39.000 -0.035 0.000 1.001 211 F HN 0.018 nan 8.300 nan 0.000 0.479 212 S N -0.444 115.372 115.700 0.192 0.000 2.368 212 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 212 S C 1.985 176.623 174.600 0.063 0.000 1.030 212 S CA 1.667 59.928 58.200 0.102 0.000 0.999 212 S CB -0.496 62.736 63.200 0.052 0.000 0.844 212 S HN 0.330 nan 8.310 nan 0.000 0.459 213 D N -0.254 120.169 120.400 0.037 0.000 2.263 213 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 213 D C 0.554 176.732 176.300 -0.203 0.000 0.971 213 D CA 0.937 54.891 54.000 -0.076 0.000 0.867 213 D CB -0.091 40.640 40.800 -0.115 0.000 0.929 213 D HN 0.588 nan 8.370 nan 0.000 0.492 214 H N -1.263 117.814 119.070 0.011 0.000 2.505 214 H HA 0.332 4.888 4.556 -0.000 0.000 0.289 214 H C 1.077 176.434 175.328 0.048 0.000 1.052 214 H CA 0.345 56.408 56.048 0.026 0.000 1.156 214 H CB 0.603 30.376 29.762 0.018 0.000 1.507 214 H HN 0.031 nan 8.280 nan 0.000 0.548 215 G N 1.107 109.970 108.800 0.105 0.000 2.295 215 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.287 215 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.287 215 G C -0.352 174.608 174.900 0.100 0.000 1.055 215 G CA 0.129 45.276 45.100 0.078 0.000 0.922 215 G HN 0.344 nan 8.290 nan 0.000 0.503 216 L N -1.004 120.305 121.223 0.144 0.000 2.408 216 L HA 0.660 4.999 4.340 -0.000 0.000 0.268 216 L C -0.304 176.613 176.870 0.078 0.000 0.986 216 L CA -0.870 54.053 54.840 0.139 0.000 0.820 216 L CB 2.263 44.486 42.059 0.272 0.000 1.303 216 L HN 0.201 nan 8.230 nan 0.000 0.411 217 E N 3.569 123.757 120.200 -0.019 0.000 2.675 217 E HA 0.269 4.618 4.350 -0.000 0.000 0.236 217 E C -2.488 174.017 176.600 -0.158 0.000 1.059 217 E CA -1.478 54.877 56.400 -0.076 0.000 0.775 217 E CB 1.097 30.775 29.700 -0.037 0.000 1.356 217 E HN 0.296 nan 8.360 nan 0.000 0.403 218 P HA 0.022 nan 4.420 nan 0.000 0.275 218 P C 0.450 177.630 177.300 -0.200 0.000 1.227 218 P CA -0.208 62.699 63.100 -0.321 0.000 0.781 218 P CB 1.567 32.906 31.700 -0.602 0.000 0.906 219 T N -1.479 112.996 114.554 -0.132 0.000 3.023 219 T HA 0.077 4.427 4.350 -0.000 0.000 0.249 219 T C 0.745 175.404 174.700 -0.068 0.000 1.050 219 T CA 0.048 62.097 62.100 -0.085 0.000 1.088 219 T CB -0.109 68.724 68.868 -0.057 0.000 0.946 219 T HN 0.279 nan 8.240 nan 0.000 0.480 220 K N 2.284 122.642 120.400 -0.070 0.000 2.278 220 K HA 0.293 4.613 4.320 -0.000 0.000 0.237 220 K C -0.733 175.841 176.600 -0.043 0.000 1.229 220 K CA -0.146 56.115 56.287 -0.043 0.000 1.155 220 K CB -0.116 32.366 32.500 -0.030 0.000 1.590 220 K HN 0.335 nan 8.250 nan 0.000 0.290 221 I N 1.973 122.519 120.570 -0.039 0.000 2.441 221 I HA 0.207 4.377 4.170 -0.000 0.000 0.295 221 I C -0.309 175.809 176.117 0.001 0.000 0.994 221 I CA -0.730 60.553 61.300 -0.028 0.000 1.144 221 I CB 1.578 39.551 38.000 -0.046 0.000 1.314 221 I HN 0.335 nan 8.210 nan 0.000 0.445 222 N N 4.911 123.626 118.700 0.024 0.000 2.533 222 N HA 0.142 4.882 4.740 -0.000 0.000 0.289 222 N C -0.826 174.723 175.510 0.066 0.000 1.103 222 N CA -0.385 52.689 53.050 0.040 0.000 0.877 222 N CB 1.795 40.307 38.487 0.042 0.000 1.419 222 N HN 0.532 nan 8.380 nan 0.000 0.517 223 E N 2.402 122.640 120.200 0.064 0.000 2.289 223 E HA 0.366 4.716 4.350 -0.000 0.000 0.278 223 E C -1.016 175.646 176.600 0.102 0.000 1.032 223 E CA -0.333 56.120 56.400 0.089 0.000 0.854 223 E CB 1.119 30.862 29.700 0.071 0.000 1.046 223 E HN 0.284 nan 8.360 nan 0.000 0.409 224 V N 4.597 124.599 119.914 0.146 0.000 3.001 224 V HA 0.239 4.359 4.120 -0.000 0.000 0.314 224 V C 1.216 177.406 176.094 0.159 0.000 1.099 224 V CA -0.547 61.835 62.300 0.135 0.000 0.989 224 V CB 1.925 33.827 31.823 0.132 0.000 1.040 224 V HN 0.808 nan 8.190 nan 0.000 0.434 225 R N 0.964 121.534 120.500 0.117 0.000 2.073 225 R HA 0.017 4.357 4.340 -0.000 0.000 0.234 225 R C 0.172 176.559 176.300 0.146 0.000 1.134 225 R CA 1.412 57.580 56.100 0.114 0.000 0.952 225 R CB 0.291 30.638 30.300 0.079 0.000 0.850 225 R HN 0.725 nan 8.270 nan 0.000 0.433 226 E N -1.653 118.618 120.200 0.117 0.000 2.449 226 E HA 0.014 4.364 4.350 -0.000 0.000 0.278 226 E C 0.218 176.761 176.600 -0.096 0.000 0.992 226 E CA -0.297 56.161 56.400 0.098 0.000 0.807 226 E CB 1.452 31.195 29.700 0.072 0.000 1.350 226 E HN -0.094 nan 8.360 nan 0.000 0.462 227 V N 1.801 121.543 119.914 -0.285 0.000 2.380 227 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 227 V C 2.252 178.140 176.094 -0.343 0.000 1.063 227 V CA 2.871 64.739 62.300 -0.720 0.000 1.055 227 V CB -0.291 31.251 31.823 -0.469 0.000 0.657 227 V HN 0.602 nan 8.190 nan 0.000 0.455 228 Q N -0.881 118.841 119.800 -0.130 0.000 2.167 228 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 228 Q C 2.134 178.102 176.000 -0.054 0.000 0.970 228 Q CA 1.993 57.758 55.803 -0.063 0.000 0.855 228 Q CB -0.710 28.032 28.738 0.005 0.000 0.911 228 Q HN 0.556 nan 8.270 nan 0.000 0.438 229 L N 1.437 122.633 121.223 -0.045 0.000 2.056 229 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 229 L C 2.713 179.570 176.870 -0.022 0.000 1.078 229 L CA 1.816 56.648 54.840 -0.013 0.000 0.749 229 L CB -0.780 41.290 42.059 0.018 0.000 0.901 229 L HN 0.301 nan 8.230 nan 0.000 0.433 230 A N -0.443 122.336 122.820 -0.067 0.000 1.858 230 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 230 A C 2.254 179.813 177.584 -0.041 0.000 1.190 230 A CA 1.789 53.805 52.037 -0.035 0.000 0.617 230 A CB -0.894 18.067 19.000 -0.066 0.000 0.827 230 A HN 0.360 nan 8.150 nan 0.000 0.443 231 L N -0.723 120.443 121.223 -0.094 0.000 2.046 231 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 231 L C 2.870 179.714 176.870 -0.043 0.000 1.077 231 L CA 1.097 55.891 54.840 -0.076 0.000 0.747 231 L CB -0.967 41.038 42.059 -0.090 0.000 0.896 231 L HN 0.508 nan 8.230 nan 0.000 0.432 232 G N 0.275 109.059 108.800 -0.026 0.000 2.446 232 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 232 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 232 G C 1.634 176.546 174.900 0.020 0.000 1.168 232 G CA 0.606 45.709 45.100 0.003 0.000 0.771 232 G HN 0.223 nan 8.290 nan 0.000 0.551 233 L N 0.165 121.399 121.223 0.018 0.000 2.083 233 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 233 L C 2.998 179.893 176.870 0.041 0.000 1.083 233 L CA 0.337 55.196 54.840 0.032 0.000 0.752 233 L CB -0.419 41.660 42.059 0.033 0.000 0.899 233 L HN 0.100 nan 8.230 nan 0.000 0.433 234 V N 0.212 120.144 119.914 0.029 0.000 2.295 234 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 234 V C 2.704 178.848 176.094 0.083 0.000 1.049 234 V CA 1.876 64.197 62.300 0.035 0.000 1.024 234 V CB -0.805 31.009 31.823 -0.015 0.000 0.648 234 V HN 0.492 nan 8.190 nan 0.000 0.447 235 A N -0.401 122.454 122.820 0.058 0.000 2.125 235 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 235 A C 2.188 179.908 177.584 0.226 0.000 1.156 235 A CA 1.676 53.778 52.037 0.108 0.000 0.671 235 A CB -0.458 18.565 19.000 0.037 0.000 0.794 235 A HN 0.586 nan 8.150 nan 0.000 0.459 236 A N -2.088 120.814 122.820 0.136 0.000 2.218 236 A HA 0.433 4.752 4.320 -0.000 0.000 0.209 236 A C 1.702 179.314 177.584 0.046 0.000 1.168 236 A CA 1.160 53.256 52.037 0.099 0.000 0.804 236 A CB -0.540 18.495 19.000 0.059 0.000 0.834 236 A HN 1.784 nan 8.150 nan 0.000 0.482 237 G N -0.838 107.991 108.800 0.049 0.000 2.144 237 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 237 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 237 G C 0.492 175.395 174.900 0.004 0.000 0.988 237 G CA 0.401 45.477 45.100 -0.040 0.000 0.659 237 G HN 0.364 nan 8.290 nan 0.000 0.522 238 E N 0.141 120.359 120.200 0.030 0.000 2.435 238 E HA 0.339 4.689 4.350 -0.000 0.000 0.195 238 E C 1.509 178.134 176.600 0.042 0.000 1.029 238 E CA 1.315 57.733 56.400 0.031 0.000 0.865 238 E CB 0.478 30.197 29.700 0.032 0.000 0.833 238 E HN 1.304 nan 8.360 nan 0.000 0.510 239 G N 0.772 109.606 108.800 0.057 0.000 2.368 239 G HA2 0.194 4.154 3.960 -0.000 0.000 0.269 239 G HA3 0.194 4.154 3.960 -0.000 0.000 0.269 239 G C -1.237 173.692 174.900 0.048 0.000 1.291 239 G CA -0.358 44.780 45.100 0.064 0.000 0.903 239 G HN 0.116 nan 8.290 nan 0.000 0.483 240 I N -2.466 118.121 120.570 0.028 0.000 3.067 240 I HA 0.938 5.108 4.170 -0.000 0.000 0.312 240 I C -0.295 175.854 176.117 0.052 0.000 1.073 240 I CA -1.038 60.257 61.300 -0.007 0.000 1.016 240 I CB 2.249 40.199 38.000 -0.084 0.000 1.227 240 I HN 0.777 nan 8.210 nan 0.000 0.456 241 S N 2.296 118.037 115.700 0.068 0.000 2.564 241 S HA 0.745 5.215 4.470 -0.000 0.000 0.274 241 S C -1.312 173.404 174.600 0.194 0.000 1.124 241 S CA -0.544 57.754 58.200 0.163 0.000 0.869 241 S CB 1.611 64.935 63.200 0.207 0.000 1.105 241 S HN 0.540 nan 8.310 nan 0.000 0.472 242 L N 3.332 124.712 121.223 0.262 0.000 2.295 242 L HA 0.715 5.055 4.340 -0.000 0.000 0.285 242 L C -0.285 176.851 176.870 0.443 0.000 1.035 242 L CA -0.348 54.647 54.840 0.258 0.000 0.806 242 L CB 1.594 43.744 42.059 0.151 0.000 1.214 242 L HN 0.520 nan 8.230 nan 0.000 0.426 243 V N 1.471 121.615 119.914 0.383 0.000 3.040 243 V HA 0.797 4.917 4.120 -0.000 0.000 0.312 243 V C -2.756 173.482 176.094 0.240 0.000 1.115 243 V CA -2.617 59.910 62.300 0.378 0.000 0.998 243 V CB 1.942 33.931 31.823 0.276 0.000 1.042 243 V HN 0.476 nan 8.190 nan 0.000 0.433 244 P HA 0.347 nan 4.420 nan 0.000 0.272 244 P C 0.710 177.986 177.300 -0.041 0.000 1.223 244 P CA 0.338 63.458 63.100 0.033 0.000 0.784 244 P CB 1.115 32.779 31.700 -0.060 0.000 0.923 245 A N 2.436 125.224 122.820 -0.053 0.000 1.940 245 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 245 A C 2.071 179.554 177.584 -0.169 0.000 1.176 245 A CA 2.427 54.396 52.037 -0.113 0.000 0.631 245 A CB -1.841 17.111 19.000 -0.080 0.000 0.814 245 A HN 0.628 nan 8.150 nan 0.000 0.446 246 S N -1.302 114.333 115.700 -0.109 0.000 2.474 246 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 246 S C 1.526 176.034 174.600 -0.154 0.000 0.997 246 S CA 1.584 59.734 58.200 -0.083 0.000 0.949 246 S CB -1.023 62.179 63.200 0.002 0.000 0.766 246 S HN 0.463 nan 8.310 nan 0.000 0.517 247 T N 2.444 116.849 114.554 -0.248 0.000 3.051 247 T HA -0.018 4.332 4.350 -0.000 0.000 0.269 247 T C 1.465 175.848 174.700 -0.528 0.000 1.127 247 T CA 0.905 62.730 62.100 -0.458 0.000 1.107 247 T CB -0.372 68.303 68.868 -0.322 0.000 0.898 247 T HN 0.593 nan 8.240 nan 0.000 0.517 248 Q N 0.613 120.052 119.800 -0.601 0.000 2.561 248 Q HA 0.003 4.343 4.340 -0.000 0.000 0.217 248 Q C 2.194 178.004 176.000 -0.316 0.000 0.980 248 Q CA 0.384 55.754 55.803 -0.722 0.000 0.927 248 Q CB -0.131 28.194 28.738 -0.688 0.000 0.980 248 Q HN 0.399 nan 8.270 nan 0.000 0.525 249 S N 0.543 116.093 115.700 -0.250 0.000 2.419 249 S HA -0.050 4.420 4.470 -0.000 0.000 0.233 249 S C 0.833 175.376 174.600 -0.094 0.000 1.016 249 S CA 0.615 58.750 58.200 -0.109 0.000 0.974 249 S CB 0.045 63.259 63.200 0.024 0.000 0.786 249 S HN 0.314 nan 8.310 nan 0.000 0.492 250 I N 2.524 122.984 120.570 -0.183 0.000 2.337 250 I HA 0.182 4.351 4.170 -0.000 0.000 0.291 250 I C -0.234 175.918 176.117 0.057 0.000 1.046 250 I CA -0.230 61.024 61.300 -0.076 0.000 1.324 250 I CB 0.670 38.580 38.000 -0.150 0.000 1.409 250 I HN 0.043 nan 8.210 nan 0.000 0.494 251 Q N 7.742 127.577 119.800 0.057 0.000 2.325 251 Q HA 0.625 4.965 4.340 -0.000 0.000 0.270 251 Q C -1.025 175.006 176.000 0.052 0.000 1.020 251 Q CA -0.562 55.292 55.803 0.085 0.000 0.785 251 Q CB 3.039 31.817 28.738 0.065 0.000 1.259 251 Q HN 0.588 nan 8.270 nan 0.000 0.452 252 L N 1.569 122.808 121.223 0.028 0.000 2.354 252 L HA 0.510 4.850 4.340 -0.000 0.000 0.269 252 L C 0.031 176.925 176.870 0.040 0.000 1.005 252 L CA -1.205 53.659 54.840 0.040 0.000 0.819 252 L CB 1.368 43.437 42.059 0.018 0.000 1.311 252 L HN 0.463 nan 8.230 nan 0.000 0.423 253 F N 3.481 123.404 119.950 -0.046 0.000 2.604 253 F HA -0.098 4.429 4.527 -0.000 0.000 0.393 253 F C 1.206 176.937 175.800 -0.115 0.000 1.043 253 F CA 0.738 58.703 58.000 -0.059 0.000 1.227 253 F CB -0.016 38.965 39.000 -0.032 0.000 1.016 253 F HN 0.668 nan 8.300 nan 0.000 0.556 254 N N 2.624 120.860 118.700 -0.774 0.000 2.753 254 N HA -0.269 4.471 4.740 -0.000 0.000 0.251 254 N C -0.771 174.389 175.510 -0.583 0.000 1.097 254 N CA 1.101 53.693 53.050 -0.764 0.000 0.786 254 N CB -1.448 36.512 38.487 -0.878 0.000 1.137 254 N HN 0.541 nan 8.380 nan 0.000 0.566 255 L N 0.263 121.264 121.223 -0.371 0.000 2.275 255 L HA 0.599 4.939 4.340 -0.000 0.000 0.288 255 L C 0.152 176.797 176.870 -0.374 0.000 1.046 255 L CA -0.179 54.452 54.840 -0.349 0.000 0.805 255 L CB 1.654 43.541 42.059 -0.286 0.000 1.193 255 L HN 0.064 nan 8.230 nan 0.000 0.426 256 S N 3.924 119.388 115.700 -0.394 0.000 2.513 256 S HA 0.637 5.107 4.470 -0.000 0.000 0.299 256 S C -1.352 173.034 174.600 -0.357 0.000 1.087 256 S CA -0.399 57.626 58.200 -0.291 0.000 1.012 256 S CB 0.645 63.742 63.200 -0.172 0.000 1.044 256 S HN 0.447 nan 8.310 nan 0.000 0.485 257 Y N 2.523 122.786 120.300 -0.062 0.000 2.331 257 Y HA 0.526 5.075 4.550 -0.000 0.000 0.338 257 Y C 0.010 175.884 175.900 -0.043 0.000 0.976 257 Y CA -0.713 57.357 58.100 -0.049 0.000 1.137 257 Y CB 1.460 39.891 38.460 -0.049 0.000 1.172 257 Y HN 0.341 nan 8.280 nan 0.000 0.478 258 V N 6.004 125.973 119.914 0.092 0.000 2.435 258 V HA 0.438 4.558 4.120 -0.000 0.000 0.290 258 V C -2.282 173.830 176.094 0.031 0.000 1.030 258 V CA -2.476 59.846 62.300 0.037 0.000 0.881 258 V CB 1.619 33.442 31.823 0.000 0.000 0.983 258 V HN 0.560 nan 8.190 nan 0.000 0.445 259 P HA 0.327 nan 4.420 nan 0.000 0.274 259 P C -0.819 176.448 177.300 -0.055 0.000 1.231 259 P CA -0.301 62.788 63.100 -0.019 0.000 0.790 259 P CB 0.682 32.366 31.700 -0.028 0.000 0.951 260 L N 2.619 123.796 121.223 -0.077 0.000 2.289 260 L HA 0.286 4.626 4.340 -0.000 0.000 0.285 260 L C 1.512 178.269 176.870 -0.189 0.000 1.049 260 L CA -0.428 54.329 54.840 -0.138 0.000 0.804 260 L CB 0.812 42.788 42.059 -0.137 0.000 1.195 260 L HN 0.322 nan 8.230 nan 0.000 0.428 261 L N 1.045 122.065 121.223 -0.337 0.000 2.446 261 L HA 0.036 4.376 4.340 -0.000 0.000 0.219 261 L C 0.021 176.725 176.870 -0.277 0.000 1.116 261 L CA 0.157 54.768 54.840 -0.382 0.000 0.844 261 L CB -0.182 41.492 42.059 -0.640 0.000 0.970 261 L HN 0.659 nan 8.230 nan 0.000 0.457 262 D N 1.175 121.426 120.400 -0.249 0.000 2.434 262 D HA 0.005 4.645 4.640 -0.000 0.000 0.252 262 D C -1.493 174.788 176.300 -0.032 0.000 1.185 262 D CA -0.872 53.082 54.000 -0.077 0.000 0.886 262 D CB 0.621 41.313 40.800 -0.181 0.000 1.148 262 D HN -0.072 nan 8.370 nan 0.000 0.483 263 P HA -0.171 nan 4.420 nan 0.000 0.216 263 P C 0.328 177.654 177.300 0.044 0.000 1.150 263 P CA 1.069 64.188 63.100 0.031 0.000 0.843 263 P CB 0.246 31.976 31.700 0.050 0.000 0.787 264 D N -1.320 119.145 120.400 0.108 0.000 2.342 264 D HA 0.135 4.775 4.640 -0.000 0.000 0.221 264 D C 0.502 176.859 176.300 0.096 0.000 1.101 264 D CA 0.077 54.154 54.000 0.128 0.000 0.837 264 D CB -0.051 40.854 40.800 0.175 0.000 0.938 264 D HN 0.071 nan 8.370 nan 0.000 0.508 265 A N 1.742 124.548 122.820 -0.024 0.000 2.981 265 A HA 0.382 4.702 4.320 -0.000 0.000 0.280 265 A C 0.543 178.109 177.584 -0.030 0.000 1.743 265 A CA -0.145 51.825 52.037 -0.111 0.000 1.430 265 A CB -1.286 17.591 19.000 -0.206 0.000 1.085 265 A HN 0.354 nan 8.150 nan 0.000 0.597 266 I N -2.330 118.262 120.570 0.037 0.000 3.042 266 I HA 0.827 4.997 4.170 -0.000 0.000 0.310 266 I C -0.407 175.829 176.117 0.198 0.000 1.117 266 I CA -0.786 60.559 61.300 0.074 0.000 1.003 266 I CB 2.561 40.587 38.000 0.043 0.000 1.228 266 I HN 0.065 nan 8.210 nan 0.000 0.443 267 T N 3.785 118.422 114.554 0.137 0.000 2.890 267 T HA 0.567 4.916 4.350 -0.000 0.000 0.295 267 T C -2.819 171.842 174.700 -0.065 0.000 0.993 267 T CA -1.624 60.524 62.100 0.081 0.000 0.979 267 T CB 1.475 70.438 68.868 0.159 0.000 0.967 267 T HN 0.606 nan 8.240 nan 0.000 0.441 268 P HA 0.486 nan 4.420 nan 0.000 0.276 268 P C -0.789 176.326 177.300 -0.308 0.000 1.244 268 P CA -0.541 62.395 63.100 -0.273 0.000 0.801 268 P CB 1.083 32.543 31.700 -0.401 0.000 1.006 269 I N 1.691 122.047 120.570 -0.356 0.000 2.418 269 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 269 I C -0.403 175.576 176.117 -0.229 0.000 1.008 269 I CA -0.777 60.416 61.300 -0.179 0.000 1.104 269 I CB 1.068 39.036 38.000 -0.053 0.000 1.264 269 I HN 0.261 nan 8.210 nan 0.000 0.438 270 Y N 5.721 126.113 120.300 0.154 0.000 2.509 270 Y HA 0.593 5.143 4.550 -0.000 0.000 0.341 270 Y C -0.095 175.954 175.900 0.249 0.000 1.038 270 Y CA -0.870 57.328 58.100 0.163 0.000 1.089 270 Y CB 2.052 40.570 38.460 0.096 0.000 1.241 270 Y HN 0.402 nan 8.280 nan 0.000 0.468 271 I N 1.964 122.764 120.570 0.384 0.000 2.412 271 I HA 0.816 4.986 4.170 -0.000 0.000 0.296 271 I C -1.006 175.142 176.117 0.051 0.000 0.987 271 I CA -0.605 60.789 61.300 0.157 0.000 1.180 271 I CB 0.916 39.051 38.000 0.225 0.000 1.340 271 I HN 0.739 nan 8.210 nan 0.000 0.455 272 A N 7.552 130.317 122.820 -0.091 0.000 2.356 272 A HA 0.761 5.080 4.320 -0.000 0.000 0.310 272 A C -1.022 176.498 177.584 -0.105 0.000 1.075 272 A CA -0.449 51.543 52.037 -0.075 0.000 0.746 272 A CB 1.508 20.468 19.000 -0.066 0.000 1.221 272 A HN 0.715 nan 8.150 nan 0.000 0.443 273 V N -0.222 119.647 119.914 -0.075 0.000 3.141 273 V HA 0.679 4.799 4.120 -0.000 0.000 0.312 273 V C -0.041 176.022 176.094 -0.052 0.000 1.157 273 V CA -1.443 60.824 62.300 -0.054 0.000 1.041 273 V CB 1.362 33.172 31.823 -0.021 0.000 1.071 273 V HN 0.929 nan 8.190 nan 0.000 0.441 274 R N 1.656 122.136 120.500 -0.033 0.000 2.623 274 R HA 0.110 4.450 4.340 -0.000 0.000 0.271 274 R C 1.629 177.898 176.300 -0.051 0.000 1.043 274 R CA 0.572 56.651 56.100 -0.035 0.000 1.083 274 R CB 0.049 30.338 30.300 -0.018 0.000 0.974 274 R HN 0.941 nan 8.270 nan 0.000 0.436 275 N N 2.888 121.554 118.700 -0.057 0.000 2.094 275 N HA -0.226 4.513 4.740 -0.000 0.000 0.191 275 N C 0.977 176.439 175.510 -0.079 0.000 1.023 275 N CA 1.677 54.683 53.050 -0.072 0.000 0.857 275 N CB 0.130 38.580 38.487 -0.061 0.000 1.013 275 N HN 0.516 nan 8.380 nan 0.000 0.426 276 M N 0.527 120.094 119.600 -0.054 0.000 2.561 276 M HA 0.047 4.527 4.480 -0.000 0.000 0.238 276 M C -0.066 176.213 176.300 -0.034 0.000 1.131 276 M CA -0.070 55.202 55.300 -0.048 0.000 1.046 276 M CB 0.236 32.819 32.600 -0.028 0.000 1.532 276 M HN -0.005 nan 8.290 nan 0.000 0.497 277 E N 2.850 123.033 120.200 -0.029 0.000 2.493 277 E HA -0.119 4.231 4.350 -0.000 0.000 0.255 277 E C 0.107 176.747 176.600 0.067 0.000 0.999 277 E CA 0.812 57.232 56.400 0.034 0.000 0.934 277 E CB 0.301 30.036 29.700 0.057 0.000 0.940 277 E HN 0.496 nan 8.360 nan 0.000 0.473 278 E N 2.005 122.307 120.200 0.171 0.000 2.862 278 E HA 0.110 4.460 4.350 -0.000 0.000 0.204 278 E C -0.263 176.549 176.600 0.353 0.000 0.966 278 E CA -0.348 56.239 56.400 0.311 0.000 1.257 278 E CB 0.331 30.122 29.700 0.152 0.000 1.053 278 E HN 0.276 nan 8.360 nan 0.000 0.487 279 S N 1.474 117.349 115.700 0.292 0.000 2.560 279 S HA -0.009 4.461 4.470 -0.000 0.000 0.284 279 S C 1.527 176.218 174.600 0.152 0.000 1.327 279 S CA 0.574 58.901 58.200 0.212 0.000 1.055 279 S CB 0.994 64.335 63.200 0.236 0.000 0.868 279 S HN 0.362 nan 8.310 nan 0.000 0.506 280 T N 3.315 117.887 114.554 0.029 0.000 2.881 280 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 280 T C 1.330 175.991 174.700 -0.065 0.000 1.068 280 T CA 1.364 63.426 62.100 -0.064 0.000 1.131 280 T CB -0.693 68.080 68.868 -0.157 0.000 0.871 280 T HN 0.758 nan 8.240 nan 0.000 0.479 281 Y N 1.321 121.651 120.300 0.050 0.000 2.224 281 Y HA 0.046 4.596 4.550 -0.000 0.000 0.289 281 Y C 2.457 178.400 175.900 0.072 0.000 1.146 281 Y CA 0.348 58.463 58.100 0.024 0.000 1.182 281 Y CB -0.397 38.060 38.460 -0.005 0.000 0.983 281 Y HN 0.199 nan 8.280 nan 0.000 0.524 282 I N -1.623 119.052 120.570 0.175 0.000 2.406 282 I HA -0.256 3.914 4.170 -0.000 0.000 0.249 282 I C 2.166 178.175 176.117 -0.179 0.000 1.122 282 I CA 0.998 62.344 61.300 0.077 0.000 1.431 282 I CB -1.596 36.531 38.000 0.212 0.000 1.087 282 I HN 0.214 nan 8.210 nan 0.000 0.424 283 Y N 1.917 121.814 120.300 -0.672 0.000 2.081 283 Y HA -0.339 4.211 4.550 -0.000 0.000 0.280 283 Y C 3.049 178.696 175.900 -0.422 0.000 1.163 283 Y CA 2.171 59.568 58.100 -1.172 0.000 1.135 283 Y CB -0.594 37.191 38.460 -1.126 0.000 0.970 283 Y HN 0.098 nan 8.280 nan 0.000 0.498 284 S N -0.383 115.187 115.700 -0.218 0.000 2.370 284 S HA -0.192 4.278 4.470 -0.000 0.000 0.226 284 S C 2.057 176.680 174.600 0.038 0.000 1.033 284 S CA 1.375 59.553 58.200 -0.037 0.000 1.011 284 S CB -0.840 62.598 63.200 0.396 0.000 0.852 284 S HN 0.485 nan 8.310 nan 0.000 0.457 285 L N 0.553 121.765 121.223 -0.019 0.000 2.042 285 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 285 L C 2.005 178.809 176.870 -0.109 0.000 1.076 285 L CA 2.090 56.738 54.840 -0.320 0.000 0.749 285 L CB -1.021 40.751 42.059 -0.480 0.000 0.893 285 L HN 0.553 nan 8.230 nan 0.000 0.432 286 Y N -0.296 119.882 120.300 -0.202 0.000 2.263 286 Y HA -0.162 4.388 4.550 -0.000 0.000 0.292 286 Y C 2.387 178.166 175.900 -0.200 0.000 1.130 286 Y CA 1.516 59.543 58.100 -0.122 0.000 1.179 286 Y CB 0.184 38.641 38.460 -0.004 0.000 0.998 286 Y HN 0.224 nan 8.280 nan 0.000 0.532 287 E N -0.492 119.515 120.200 -0.321 0.000 2.204 287 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 287 E C 2.112 178.562 176.600 -0.249 0.000 0.989 287 E CA 1.416 57.596 56.400 -0.367 0.000 0.824 287 E CB -0.392 28.995 29.700 -0.522 0.000 0.756 287 E HN 0.476 nan 8.360 nan 0.000 0.477 288 T N 1.517 115.967 114.554 -0.174 0.000 2.746 288 T HA -0.077 4.272 4.350 -0.000 0.000 0.267 288 T C 2.102 176.711 174.700 -0.153 0.000 1.039 288 T CA 0.854 62.896 62.100 -0.096 0.000 1.142 288 T CB -0.163 68.711 68.868 0.010 0.000 0.866 288 T HN 0.126 nan 8.240 nan 0.000 0.444 289 I N 0.760 121.177 120.570 -0.255 0.000 2.226 289 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 289 I C 2.788 178.613 176.117 -0.487 0.000 1.100 289 I CA 1.245 62.306 61.300 -0.398 0.000 1.374 289 I CB -0.378 37.311 38.000 -0.519 0.000 1.057 289 I HN 0.129 nan 8.210 nan 0.000 0.413 290 R N 0.960 121.188 120.500 -0.454 0.000 2.091 290 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 290 R C 2.284 178.532 176.300 -0.087 0.000 1.136 290 R CA 1.744 57.664 56.100 -0.300 0.000 0.959 290 R CB -0.162 29.974 30.300 -0.273 0.000 0.856 290 R HN 0.423 nan 8.270 nan 0.000 0.437 291 Q N -0.004 119.747 119.800 -0.081 0.000 2.050 291 Q HA -0.139 4.200 4.340 -0.000 0.000 0.202 291 Q C 2.179 178.219 176.000 0.066 0.000 0.980 291 Q CA 1.502 57.301 55.803 -0.007 0.000 0.840 291 Q CB -0.003 28.715 28.738 -0.033 0.000 0.898 291 Q HN 0.385 nan 8.270 nan 0.000 0.424 292 I N -0.212 120.402 120.570 0.073 0.000 2.179 292 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 292 I C 2.058 178.359 176.117 0.306 0.000 1.088 292 I CA 1.525 62.925 61.300 0.166 0.000 1.357 292 I CB -1.189 36.904 38.000 0.156 0.000 1.051 292 I HN 0.235 nan 8.210 nan 0.000 0.409 293 Y N 1.466 121.814 120.300 0.080 0.000 2.207 293 Y HA -0.188 4.362 4.550 -0.000 0.000 0.287 293 Y C 2.782 178.706 175.900 0.040 0.000 1.156 293 Y CA 0.975 59.156 58.100 0.136 0.000 1.182 293 Y CB -1.220 37.327 38.460 0.145 0.000 0.979 293 Y HN 0.156 nan 8.280 nan 0.000 0.521 294 A N -1.224 121.714 122.820 0.196 0.000 1.930 294 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 294 A C 2.127 179.746 177.584 0.058 0.000 1.175 294 A CA 1.429 53.525 52.037 0.098 0.000 0.627 294 A CB -1.270 17.780 19.000 0.084 0.000 0.815 294 A HN 0.529 nan 8.150 nan 0.000 0.443 295 Y N 0.268 120.550 120.300 -0.030 0.000 2.242 295 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 295 Y C 2.064 177.880 175.900 -0.142 0.000 1.137 295 Y CA 2.056 60.116 58.100 -0.066 0.000 1.181 295 Y CB 0.039 38.472 38.460 -0.045 0.000 0.989 295 Y HN 0.302 nan 8.280 nan 0.000 0.527 296 E N -0.306 119.801 120.200 -0.155 0.000 2.435 296 E HA 0.141 4.491 4.350 -0.000 0.000 0.195 296 E C 1.562 177.775 176.600 -0.646 0.000 1.029 296 E CA 0.729 56.840 56.400 -0.482 0.000 0.865 296 E CB -0.223 29.069 29.700 -0.682 0.000 0.833 296 E HN 0.514 nan 8.360 nan 0.000 0.510 297 G N -0.002 108.564 108.800 -0.390 0.000 2.148 297 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 297 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 297 G C -0.047 174.732 174.900 -0.202 0.000 0.981 297 G CA 0.156 45.094 45.100 -0.270 0.000 0.670 297 G HN 0.135 nan 8.290 nan 0.000 0.528 298 F N 2.035 121.911 119.950 -0.124 0.000 2.450 298 F HA 0.473 4.999 4.527 -0.000 0.000 0.339 298 F C 1.709 177.481 175.800 -0.047 0.000 1.146 298 F CA -0.322 57.568 58.000 -0.183 0.000 1.267 298 F CB 0.366 39.048 39.000 -0.530 0.000 1.178 298 F HN 0.192 nan 8.300 nan 0.000 0.585 299 T N -0.349 114.321 114.554 0.192 0.000 2.902 299 T HA 0.135 4.485 4.350 -0.000 0.000 0.301 299 T C -0.097 174.738 174.700 0.226 0.000 1.012 299 T CA -0.817 61.374 62.100 0.153 0.000 1.151 299 T CB 0.199 69.128 68.868 0.101 0.000 0.946 299 T HN 0.432 nan 8.240 nan 0.000 0.542 300 E N 4.247 124.560 120.200 0.188 0.000 2.415 300 E HA 0.203 4.553 4.350 -0.000 0.000 0.263 300 E C -1.581 175.113 176.600 0.156 0.000 0.995 300 E CA -1.067 55.441 56.400 0.180 0.000 0.915 300 E CB 0.269 30.037 29.700 0.113 0.000 0.951 300 E HN 0.572 nan 8.360 nan 0.000 0.449 301 P HA 0.132 nan 4.420 nan 0.000 0.272 301 P C -2.483 174.931 177.300 0.190 0.000 1.240 301 P CA -1.164 62.014 63.100 0.130 0.000 0.791 301 P CB -0.264 31.440 31.700 0.006 0.000 0.978 302 P HA 0.026 nan 4.420 nan 0.000 0.269 302 P C 0.123 177.621 177.300 0.330 0.000 1.211 302 P CA 0.280 63.521 63.100 0.235 0.000 0.781 302 P CB 0.098 31.910 31.700 0.187 0.000 0.877 303 N N 0.835 119.684 118.700 0.249 0.000 2.407 303 N HA -0.080 4.660 4.740 -0.000 0.000 0.250 303 N C -0.033 175.681 175.510 0.339 0.000 1.236 303 N CA 0.074 53.304 53.050 0.300 0.000 0.879 303 N CB 0.202 38.809 38.487 0.200 0.000 1.088 303 N HN 0.529 nan 8.380 nan 0.000 0.450 304 W N 4.676 126.134 121.300 0.263 0.000 2.385 304 W HA -0.037 4.623 4.660 -0.000 0.000 0.336 304 W C 0.029 176.574 176.519 0.045 0.000 1.351 304 W CA -0.135 57.294 57.345 0.139 0.000 1.295 304 W CB 0.007 29.693 29.460 0.377 0.000 1.239 304 W HN 0.511 nan 8.180 nan 0.000 0.565 305 L N 6.070 126.864 121.223 -0.714 0.000 3.601 305 L HA -0.364 3.976 4.340 -0.000 0.000 0.469 305 L C 1.088 177.811 176.870 -0.246 0.000 1.294 305 L CA 1.034 55.515 54.840 -0.598 0.000 0.829 305 L CB -1.980 39.682 42.059 -0.662 0.000 1.628 305 L HN 0.795 nan 8.230 nan 0.000 0.868 306 E N 0.000 120.106 120.200 -0.157 0.000 2.725 306 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 306 E CA 0.000 56.367 56.400 -0.056 0.000 0.976 306 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 306 E HN 0.000 nan 8.360 nan 0.000 0.440