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 2f6g_1_B DATA FIRST_RESID 87 DATA SEQUENCE SVEKTIRIGF VGSLLFGLLP RIIHLYRQAH PNLRIELYEM GTKAQTEALK DATA SEQUENCE EGRIDAGFGR LKISDPAIKR TLLRNERLMV AVHASHPLNQ MKDKGVHLND DATA SEQUENCE LIDEKILLYP SSPKPNFSTH VMNIFSDHGL EPTKINEVRE VQLALGLVAA DATA SEQUENCE GEGISLVPAS TQSIQLFNLS YVPLLDPDAI TPIYIAVRNM EESTYIYSLY DATA SEQUENCE ETIRQIYAYE GFTEPPNWLE HHH 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 87 S HA 0.000 nan 4.470 nan 0.000 0.327 87 S C 0.000 174.570 174.600 -0.051 0.000 1.055 87 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 87 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 88 V N -0.972 118.918 119.914 -0.039 0.000 2.490 88 V HA -0.065 4.055 4.120 0.000 0.000 0.250 88 V C 2.020 178.072 176.094 -0.070 0.000 1.061 88 V CA 2.192 64.466 62.300 -0.044 0.000 1.064 88 V CB -1.523 30.284 31.823 -0.027 0.000 0.670 88 V HN 0.856 nan 8.190 nan 0.000 0.461 89 E N 0.943 121.107 120.200 -0.060 0.000 2.110 89 E HA -0.106 4.244 4.350 0.000 0.000 0.193 89 E C 1.993 178.458 176.600 -0.224 0.000 0.988 89 E CA 1.266 57.627 56.400 -0.066 0.000 0.804 89 E CB -0.338 29.365 29.700 0.005 0.000 0.745 89 E HN 0.621 nan 8.360 nan 0.000 0.458 90 K N 0.315 120.582 120.400 -0.221 0.000 2.504 90 K HA 0.120 4.440 4.320 0.000 0.000 0.199 90 K C -0.371 176.046 176.600 -0.304 0.000 1.028 90 K CA 0.190 56.266 56.287 -0.351 0.000 1.164 90 K CB 0.545 32.941 32.500 -0.174 0.000 0.877 90 K HN -0.026 nan 8.250 nan 0.000 0.508 91 T N 1.510 115.924 114.554 -0.234 0.000 2.770 91 T HA 0.377 4.727 4.350 0.000 0.000 0.283 91 T C -0.558 174.067 174.700 -0.126 0.000 0.988 91 T CA -0.500 61.518 62.100 -0.137 0.000 0.957 91 T CB 1.249 70.080 68.868 -0.063 0.000 0.930 91 T HN 0.147 nan 8.240 nan 0.000 0.443 92 I N 3.409 123.938 120.570 -0.068 0.000 2.433 92 I HA 0.570 4.740 4.170 0.000 0.000 0.292 92 I C -0.659 175.518 176.117 0.099 0.000 1.001 92 I CA -0.895 60.410 61.300 0.008 0.000 1.119 92 I CB 0.962 38.998 38.000 0.060 0.000 1.289 92 I HN 0.454 nan 8.210 nan 0.000 0.438 93 R N 7.793 128.368 120.500 0.126 0.000 2.387 93 R HA 0.641 4.981 4.340 0.000 0.000 0.314 93 R C -1.289 175.154 176.300 0.238 0.000 0.958 93 R CA -0.696 55.551 56.100 0.245 0.000 0.846 93 R CB 1.924 32.373 30.300 0.248 0.000 1.147 93 R HN 0.594 nan 8.270 nan 0.000 0.447 94 I N 1.571 122.338 120.570 0.328 0.000 2.418 94 I HA 0.345 4.515 4.170 0.000 0.000 0.287 94 I C 0.433 176.810 176.117 0.432 0.000 1.008 94 I CA -0.635 60.864 61.300 0.331 0.000 1.104 94 I CB 2.249 40.450 38.000 0.334 0.000 1.264 94 I HN 0.655 nan 8.210 nan 0.000 0.438 95 G N 5.742 114.748 108.800 0.343 0.000 2.389 95 G HA2 0.734 4.694 3.960 0.000 0.000 0.317 95 G HA3 0.734 4.694 3.960 0.000 0.000 0.317 95 G C -1.124 174.016 174.900 0.401 0.000 1.137 95 G CA -0.288 44.974 45.100 0.271 0.000 0.870 95 G HN 0.555 nan 8.290 nan 0.000 0.496 96 F N 0.255 120.317 119.950 0.187 0.000 2.641 96 F HA 0.620 5.147 4.527 0.000 0.000 0.308 96 F C -0.381 175.481 175.800 0.103 0.000 1.105 96 F CA -1.737 56.368 58.000 0.175 0.000 0.964 96 F CB 1.024 40.090 39.000 0.109 0.000 1.294 96 F HN 0.602 nan 8.300 nan 0.000 0.442 97 V N 1.056 121.097 119.914 0.211 0.000 2.775 97 V HA 0.608 4.728 4.120 0.000 0.000 0.299 97 V C 1.233 177.452 176.094 0.209 0.000 1.062 97 V CA 0.439 62.806 62.300 0.112 0.000 1.063 97 V CB 0.778 32.669 31.823 0.114 0.000 0.994 97 V HN 1.273 nan 8.190 nan 0.000 0.483 98 G N 2.815 111.682 108.800 0.111 0.000 2.469 98 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 98 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 98 G C 1.591 176.527 174.900 0.061 0.000 1.150 98 G CA 1.376 46.552 45.100 0.126 0.000 0.763 98 G HN 1.341 nan 8.290 nan 0.000 0.561 99 S N 0.594 116.356 115.700 0.104 0.000 2.440 99 S HA -0.011 4.459 4.470 0.000 0.000 0.238 99 S C 2.166 176.814 174.600 0.080 0.000 1.010 99 S CA 1.029 59.316 58.200 0.145 0.000 0.972 99 S CB -0.347 62.918 63.200 0.108 0.000 0.774 99 S HN 0.320 nan 8.310 nan 0.000 0.501 100 L N 0.424 121.675 121.223 0.045 0.000 2.465 100 L HA 0.162 4.502 4.340 0.000 0.000 0.224 100 L C 2.027 178.807 176.870 -0.150 0.000 1.145 100 L CA 0.391 55.225 54.840 -0.010 0.000 0.834 100 L CB -0.543 41.533 42.059 0.028 0.000 0.944 100 L HN 0.330 nan 8.230 nan 0.000 0.451 101 L N -1.278 119.778 121.223 -0.279 0.000 2.362 101 L HA -0.133 4.207 4.340 0.000 0.000 0.219 101 L C 1.817 178.454 176.870 -0.388 0.000 1.134 101 L CA 0.833 55.423 54.840 -0.415 0.000 0.807 101 L CB -0.284 41.488 42.059 -0.477 0.000 0.927 101 L HN 0.205 nan 8.230 nan 0.000 0.447 102 F N -0.576 119.354 119.950 -0.033 0.000 2.743 102 F HA 0.171 4.698 4.527 0.000 0.000 0.297 102 F C 1.754 177.527 175.800 -0.045 0.000 1.131 102 F CA 0.137 58.116 58.000 -0.036 0.000 1.426 102 F CB -0.615 38.366 39.000 -0.031 0.000 1.116 102 F HN -0.067 nan 8.300 nan 0.000 0.583 103 G N -0.540 108.310 108.800 0.083 0.000 3.310 103 G HA2 0.317 4.277 3.960 0.000 0.000 0.176 103 G HA3 0.317 4.277 3.960 0.000 0.000 0.176 103 G C 0.447 175.354 174.900 0.012 0.000 1.307 103 G CA -0.249 44.879 45.100 0.048 0.000 0.935 103 G HN -0.058 nan 8.290 nan 0.000 0.628 104 L N 0.536 121.773 121.223 0.023 0.000 2.492 104 L HA 0.317 4.657 4.340 0.000 0.000 0.223 104 L C 2.549 179.410 176.870 -0.015 0.000 1.132 104 L CA 0.517 55.385 54.840 0.047 0.000 0.850 104 L CB -0.530 41.610 42.059 0.136 0.000 0.966 104 L HN 0.368 nan 8.230 nan 0.000 0.454 105 L N 0.353 121.502 121.223 -0.123 0.000 1.989 105 L HA -0.174 4.167 4.340 0.000 0.000 0.211 105 L C -0.216 176.506 176.870 -0.246 0.000 1.071 105 L CA 1.751 56.414 54.840 -0.294 0.000 0.749 105 L CB -1.169 40.606 42.059 -0.473 0.000 0.890 105 L HN 0.233 nan 8.230 nan 0.000 0.431 106 P HA -0.214 nan 4.420 nan 0.000 0.216 106 P C 1.222 178.505 177.300 -0.029 0.000 1.153 106 P CA 1.669 64.683 63.100 -0.143 0.000 0.858 106 P CB -0.250 31.372 31.700 -0.131 0.000 0.789 107 R N -0.292 120.207 120.500 -0.003 0.000 2.115 107 R HA -0.006 4.334 4.340 0.000 0.000 0.226 107 R C 2.057 178.433 176.300 0.127 0.000 1.100 107 R CA 1.222 57.360 56.100 0.064 0.000 0.980 107 R CB -1.352 28.981 30.300 0.054 0.000 0.875 107 R HN 0.167 nan 8.270 nan 0.000 0.445 108 I N 1.222 121.842 120.570 0.083 0.000 2.179 108 I HA -0.252 3.919 4.170 0.000 0.000 0.242 108 I C 2.164 178.359 176.117 0.130 0.000 1.088 108 I CA 1.002 62.366 61.300 0.106 0.000 1.357 108 I CB -0.187 37.839 38.000 0.044 0.000 1.051 108 I HN 0.130 nan 8.210 nan 0.000 0.409 109 I N 0.082 120.688 120.570 0.060 0.000 2.226 109 I HA -0.313 3.857 4.170 0.000 0.000 0.245 109 I C 2.591 178.818 176.117 0.183 0.000 1.100 109 I CA 1.724 63.097 61.300 0.123 0.000 1.374 109 I CB -1.713 36.292 38.000 0.009 0.000 1.057 109 I HN 0.401 nan 8.210 nan 0.000 0.413 110 H N 0.916 120.026 119.070 0.066 0.000 2.353 110 H HA -0.186 4.370 4.556 0.000 0.000 0.300 110 H C 2.216 177.601 175.328 0.095 0.000 1.090 110 H CA 1.717 57.802 56.048 0.062 0.000 1.327 110 H CB 0.003 29.784 29.762 0.033 0.000 1.383 110 H HN 0.185 nan 8.280 nan 0.000 0.508 111 L N 0.506 121.884 121.223 0.257 0.000 2.056 111 L HA -0.170 4.170 4.340 0.000 0.000 0.207 111 L C 2.417 179.406 176.870 0.200 0.000 1.078 111 L CA 1.634 56.605 54.840 0.217 0.000 0.749 111 L CB -1.285 40.923 42.059 0.248 0.000 0.901 111 L HN 0.204 nan 8.230 nan 0.000 0.433 112 Y N 0.649 121.026 120.300 0.128 0.000 2.128 112 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 112 Y C 2.719 178.724 175.900 0.175 0.000 1.154 112 Y CA 2.089 60.308 58.100 0.198 0.000 1.149 112 Y CB -0.263 38.297 38.460 0.167 0.000 0.976 112 Y HN 0.173 nan 8.280 nan 0.000 0.505 113 R N -0.285 120.225 120.500 0.016 0.000 2.081 113 R HA -0.222 4.118 4.340 0.000 0.000 0.235 113 R C 2.453 178.664 176.300 -0.148 0.000 1.131 113 R CA 1.742 57.770 56.100 -0.120 0.000 0.960 113 R CB -0.485 29.745 30.300 -0.118 0.000 0.856 113 R HN 0.488 nan 8.270 nan 0.000 0.436 114 Q N 0.271 119.975 119.800 -0.160 0.000 2.084 114 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 114 Q C 1.706 177.624 176.000 -0.137 0.000 0.978 114 Q CA 1.694 57.410 55.803 -0.145 0.000 0.844 114 Q CB -0.014 28.662 28.738 -0.105 0.000 0.898 114 Q HN 0.383 nan 8.270 nan 0.000 0.426 115 A N -0.554 122.163 122.820 -0.171 0.000 2.208 115 A HA -0.037 4.283 4.320 0.000 0.000 0.209 115 A C 0.014 177.153 177.584 -0.743 0.000 1.161 115 A CA 0.334 52.147 52.037 -0.374 0.000 0.782 115 A CB 0.094 18.886 19.000 -0.346 0.000 0.816 115 A HN 0.423 nan 8.150 nan 0.000 0.477 116 H N -0.881 118.099 119.070 -0.149 0.000 2.514 116 H HA 0.160 4.716 4.556 0.000 0.000 0.226 116 H C -2.305 172.928 175.328 -0.160 0.000 1.421 116 H CA -1.152 54.793 56.048 -0.171 0.000 1.394 116 H CB 0.544 30.118 29.762 -0.314 0.000 1.701 116 H HN 0.297 nan 8.280 nan 0.000 0.515 117 P HA -0.131 nan 4.420 nan 0.000 0.226 117 P C 1.159 178.439 177.300 -0.034 0.000 1.153 117 P CA 0.707 63.775 63.100 -0.054 0.000 0.777 117 P CB 0.370 32.038 31.700 -0.053 0.000 0.794 118 N N -0.094 118.601 118.700 -0.009 0.000 2.223 118 N HA -0.103 4.637 4.740 0.000 0.000 0.185 118 N C 0.521 176.008 175.510 -0.038 0.000 1.016 118 N CA 0.761 53.809 53.050 -0.004 0.000 0.863 118 N CB -0.849 37.662 38.487 0.040 0.000 0.983 118 N HN 0.162 nan 8.380 nan 0.000 0.429 119 L N 1.175 122.360 121.223 -0.062 0.000 2.312 119 L HA 0.288 4.628 4.340 0.000 0.000 0.281 119 L C 0.580 177.388 176.870 -0.103 0.000 1.070 119 L CA -0.646 54.118 54.840 -0.126 0.000 0.805 119 L CB 1.151 43.094 42.059 -0.192 0.000 1.174 119 L HN 0.092 nan 8.230 nan 0.000 0.434 120 R N 4.088 124.530 120.500 -0.098 0.000 2.202 120 R HA 0.437 4.777 4.340 0.000 0.000 0.334 120 R C -1.023 175.255 176.300 -0.037 0.000 1.036 120 R CA -0.604 55.460 56.100 -0.060 0.000 0.878 120 R CB 0.391 30.662 30.300 -0.049 0.000 1.067 120 R HN 0.417 nan 8.270 nan 0.000 0.457 121 I N 4.107 124.671 120.570 -0.010 0.000 2.331 121 I HA 0.274 4.444 4.170 0.000 0.000 0.292 121 I C 0.024 176.155 176.117 0.024 0.000 0.998 121 I CA -0.411 60.918 61.300 0.048 0.000 1.267 121 I CB 1.350 39.408 38.000 0.097 0.000 1.386 121 I HN 0.650 nan 8.210 nan 0.000 0.476 122 E N 6.353 126.577 120.200 0.040 0.000 2.183 122 E HA 0.658 5.008 4.350 0.000 0.000 0.271 122 E C -1.122 175.420 176.600 -0.097 0.000 0.919 122 E CA -0.708 55.652 56.400 -0.066 0.000 0.781 122 E CB 2.693 32.391 29.700 -0.004 0.000 1.140 122 E HN 0.413 nan 8.360 nan 0.000 0.402 123 L N 3.347 124.405 121.223 -0.275 0.000 2.362 123 L HA 0.489 4.830 4.340 0.000 0.000 0.275 123 L C -1.287 175.410 176.870 -0.290 0.000 0.998 123 L CA -0.890 53.925 54.840 -0.042 0.000 0.820 123 L CB 0.827 42.968 42.059 0.136 0.000 1.270 123 L HN 0.537 nan 8.230 nan 0.000 0.415 124 Y N 1.094 121.485 120.300 0.151 0.000 2.326 124 Y HA 0.265 4.815 4.550 0.000 0.000 0.329 124 Y C 0.063 175.678 175.900 -0.476 0.000 0.973 124 Y CA -0.691 57.364 58.100 -0.075 0.000 1.162 124 Y CB 1.808 40.240 38.460 -0.047 0.000 1.147 124 Y HN 0.494 nan 8.280 nan 0.000 0.456 125 E N 6.183 126.066 120.200 -0.529 0.000 2.257 125 E HA 0.466 4.816 4.350 0.000 0.000 0.278 125 E C -0.901 175.480 176.600 -0.367 0.000 1.049 125 E CA -0.182 55.688 56.400 -0.882 0.000 0.876 125 E CB 0.432 29.803 29.700 -0.547 0.000 1.035 125 E HN 0.757 nan 8.360 nan 0.000 0.419 126 M N 1.692 121.101 119.600 -0.318 0.000 2.490 126 M HA 0.469 4.949 4.480 0.000 0.000 0.286 126 M C -0.197 176.060 176.300 -0.072 0.000 1.185 126 M CA -1.060 54.162 55.300 -0.130 0.000 0.912 126 M CB 1.141 33.691 32.600 -0.083 0.000 1.744 126 M HN 0.334 nan 8.290 nan 0.000 0.494 127 G N 0.714 109.498 108.800 -0.027 0.000 2.636 127 G HA2 0.384 4.344 3.960 0.000 0.000 0.246 127 G HA3 0.384 4.344 3.960 0.000 0.000 0.246 127 G C 0.396 175.304 174.900 0.014 0.000 1.216 127 G CA -0.095 45.011 45.100 0.009 0.000 0.854 127 G HN 0.875 nan 8.290 nan 0.000 0.572 128 T N 0.146 114.719 114.554 0.032 0.000 2.759 128 T HA -0.146 4.204 4.350 0.000 0.000 0.269 128 T C 2.354 177.056 174.700 0.003 0.000 1.042 128 T CA 1.672 63.788 62.100 0.028 0.000 1.140 128 T CB -0.117 68.775 68.868 0.040 0.000 0.864 128 T HN 0.478 nan 8.240 nan 0.000 0.455 129 K N 1.467 121.869 120.400 0.003 0.000 2.025 129 K HA 0.102 4.422 4.320 0.000 0.000 0.207 129 K C 2.355 178.945 176.600 -0.016 0.000 1.049 129 K CA 1.221 57.504 56.287 -0.007 0.000 0.933 129 K CB -0.577 31.923 32.500 -0.000 0.000 0.714 129 K HN 0.254 nan 8.250 nan 0.000 0.438 130 A N 0.557 123.368 122.820 -0.016 0.000 1.933 130 A HA -0.219 4.101 4.320 0.000 0.000 0.218 130 A C 2.012 179.574 177.584 -0.037 0.000 1.175 130 A CA 1.660 53.680 52.037 -0.028 0.000 0.628 130 A CB -0.540 18.442 19.000 -0.030 0.000 0.814 130 A HN 0.491 nan 8.150 nan 0.000 0.444 131 Q N -0.863 118.920 119.800 -0.028 0.000 2.170 131 Q HA -0.125 4.215 4.340 0.000 0.000 0.203 131 Q C 2.107 178.083 176.000 -0.040 0.000 0.976 131 Q CA 1.782 57.567 55.803 -0.029 0.000 0.858 131 Q CB -0.404 28.331 28.738 -0.006 0.000 0.907 131 Q HN 0.691 nan 8.270 nan 0.000 0.433 132 T N 1.035 115.566 114.554 -0.038 0.000 2.622 132 T HA -0.156 4.194 4.350 0.000 0.000 0.266 132 T C 1.558 176.230 174.700 -0.046 0.000 1.047 132 T CA 1.259 63.333 62.100 -0.044 0.000 1.159 132 T CB -0.136 68.707 68.868 -0.041 0.000 0.863 132 T HN 0.225 nan 8.240 nan 0.000 0.422 133 E N 1.131 121.305 120.200 -0.044 0.000 2.106 133 E HA 0.004 4.354 4.350 0.000 0.000 0.192 133 E C 2.539 179.104 176.600 -0.058 0.000 0.984 133 E CA 1.061 57.433 56.400 -0.047 0.000 0.806 133 E CB -0.634 29.040 29.700 -0.042 0.000 0.750 133 E HN 0.497 nan 8.360 nan 0.000 0.458 134 A N 1.205 123.985 122.820 -0.068 0.000 1.883 134 A HA -0.166 4.154 4.320 0.000 0.000 0.217 134 A C 2.408 179.944 177.584 -0.080 0.000 1.186 134 A CA 1.261 53.245 52.037 -0.090 0.000 0.624 134 A CB -0.777 18.160 19.000 -0.107 0.000 0.822 134 A HN 0.200 nan 8.150 nan 0.000 0.444 135 L N -0.836 120.347 121.223 -0.066 0.000 2.046 135 L HA -0.210 4.130 4.340 0.000 0.000 0.208 135 L C 2.619 179.453 176.870 -0.059 0.000 1.077 135 L CA 1.780 56.583 54.840 -0.062 0.000 0.747 135 L CB -0.388 41.635 42.059 -0.060 0.000 0.896 135 L HN 0.360 nan 8.230 nan 0.000 0.432 136 K N -0.390 119.978 120.400 -0.055 0.000 2.057 136 K HA -0.152 4.168 4.320 0.000 0.000 0.207 136 K C 1.567 178.138 176.600 -0.048 0.000 1.049 136 K CA 1.075 57.333 56.287 -0.049 0.000 0.931 136 K CB 0.023 32.496 32.500 -0.044 0.000 0.714 136 K HN 0.178 nan 8.250 nan 0.000 0.440 137 E N -0.736 119.432 120.200 -0.053 0.000 2.476 137 E HA 0.070 4.420 4.350 0.000 0.000 0.196 137 E C 0.630 177.196 176.600 -0.057 0.000 1.029 137 E CA 0.304 56.673 56.400 -0.052 0.000 0.896 137 E CB 1.019 30.688 29.700 -0.052 0.000 1.012 137 E HN 0.462 nan 8.360 nan 0.000 0.475 138 G N 2.337 111.099 108.800 -0.063 0.000 2.147 138 G HA2 -0.376 3.584 3.960 0.000 0.000 0.244 138 G HA3 -0.376 3.584 3.960 0.000 0.000 0.244 138 G C 1.008 175.860 174.900 -0.081 0.000 1.005 138 G CA 0.636 45.698 45.100 -0.063 0.000 0.713 138 G HN 0.337 nan 8.290 nan 0.000 0.515 139 R N -0.064 120.369 120.500 -0.111 0.000 2.115 139 R HA 0.270 4.610 4.340 0.000 0.000 0.226 139 R C 1.556 177.727 176.300 -0.215 0.000 1.100 139 R CA 1.496 57.488 56.100 -0.181 0.000 0.980 139 R CB -0.107 30.065 30.300 -0.215 0.000 0.875 139 R HN 0.854 nan 8.270 nan 0.000 0.445 140 I N -3.934 116.555 120.570 -0.134 0.000 3.042 140 I HA 0.363 4.533 4.170 0.000 0.000 0.310 140 I C -0.676 175.419 176.117 -0.036 0.000 1.117 140 I CA -0.979 60.285 61.300 -0.060 0.000 1.003 140 I CB 2.313 40.299 38.000 -0.023 0.000 1.228 140 I HN -0.223 nan 8.210 nan 0.000 0.443 141 D N 1.954 122.350 120.400 -0.007 0.000 2.454 141 D HA 0.362 5.002 4.640 0.000 0.000 0.219 141 D C 0.318 176.581 176.300 -0.061 0.000 1.081 141 D CA 0.470 54.449 54.000 -0.036 0.000 0.867 141 D CB 1.511 42.296 40.800 -0.024 0.000 1.054 141 D HN 0.670 nan 8.370 nan 0.000 0.500 142 A N 0.365 123.163 122.820 -0.037 0.000 2.547 142 A HA 0.647 4.967 4.320 0.000 0.000 0.297 142 A C -0.514 177.037 177.584 -0.055 0.000 1.056 142 A CA -0.466 51.514 52.037 -0.095 0.000 0.688 142 A CB 2.040 20.951 19.000 -0.148 0.000 1.282 142 A HN 0.014 nan 8.150 nan 0.000 0.400 143 G N 0.479 109.206 108.800 -0.122 0.000 2.609 143 G HA2 0.606 4.566 3.960 0.000 0.000 0.308 143 G HA3 0.606 4.566 3.960 0.000 0.000 0.308 143 G C -1.203 173.641 174.900 -0.094 0.000 1.369 143 G CA -0.412 44.677 45.100 -0.018 0.000 0.958 143 G HN 0.407 nan 8.290 nan 0.000 0.499 144 F N 1.915 121.943 119.950 0.131 0.000 2.391 144 F HA 0.650 5.177 4.527 0.000 0.000 0.359 144 F C 0.960 176.845 175.800 0.142 0.000 1.122 144 F CA -0.019 58.063 58.000 0.137 0.000 1.120 144 F CB 2.171 41.261 39.000 0.150 0.000 1.142 144 F HN 0.626 nan 8.300 nan 0.000 0.483 145 G N 2.544 111.510 108.800 0.277 0.000 2.725 145 G HA2 0.495 4.455 3.960 0.000 0.000 0.288 145 G HA3 0.495 4.455 3.960 0.000 0.000 0.288 145 G C -0.211 174.828 174.900 0.232 0.000 1.399 145 G CA -0.856 44.374 45.100 0.217 0.000 0.859 145 G HN 0.536 nan 8.290 nan 0.000 0.479 146 R N -0.996 119.608 120.500 0.175 0.000 2.472 146 R HA 0.324 4.664 4.340 0.000 0.000 0.279 146 R C -0.169 176.233 176.300 0.171 0.000 0.953 146 R CA -0.028 56.147 56.100 0.126 0.000 1.088 146 R CB 0.306 30.625 30.300 0.032 0.000 1.197 146 R HN 0.240 nan 8.270 nan 0.000 0.536 147 L N 0.701 122.052 121.223 0.212 0.000 2.362 147 L HA 0.379 4.719 4.340 0.000 0.000 0.271 147 L C -0.254 176.604 176.870 -0.021 0.000 1.002 147 L CA -0.729 54.185 54.840 0.124 0.000 0.818 147 L CB 2.345 44.438 42.059 0.056 0.000 1.298 147 L HN -0.208 nan 8.230 nan 0.000 0.420 148 K N 4.569 124.900 120.400 -0.114 0.000 2.231 148 K HA 0.436 4.756 4.320 0.000 0.000 0.275 148 K C -0.985 175.513 176.600 -0.169 0.000 1.105 148 K CA -0.286 55.778 56.287 -0.372 0.000 0.931 148 K CB 0.172 32.481 32.500 -0.319 0.000 1.296 148 K HN 0.503 nan 8.250 nan 0.000 0.446 149 I N 3.103 123.580 120.570 -0.155 0.000 2.306 149 I HA 0.090 4.261 4.170 0.000 0.000 0.288 149 I C 0.051 176.109 176.117 -0.098 0.000 1.036 149 I CA -0.539 60.707 61.300 -0.090 0.000 1.221 149 I CB 1.585 39.550 38.000 -0.057 0.000 1.385 149 I HN 0.360 nan 8.210 nan 0.000 0.472 150 S N 5.265 120.916 115.700 -0.081 0.000 2.533 150 S HA 0.133 4.603 4.470 0.000 0.000 0.282 150 S C -0.228 174.338 174.600 -0.057 0.000 1.304 150 S CA -0.051 58.105 58.200 -0.074 0.000 1.063 150 S CB 0.325 63.490 63.200 -0.057 0.000 0.881 150 S HN 0.563 nan 8.310 nan 0.000 0.493 151 D N 2.502 122.867 120.400 -0.059 0.000 2.966 151 D HA 0.240 4.880 4.640 0.000 0.000 0.222 151 D C -2.092 174.181 176.300 -0.045 0.000 1.292 151 D CA -1.655 52.316 54.000 -0.047 0.000 0.907 151 D CB 2.123 42.894 40.800 -0.048 0.000 1.621 151 D HN 0.150 nan 8.370 nan 0.000 0.557 152 P HA -0.046 nan 4.420 nan 0.000 0.220 152 P C 0.960 178.239 177.300 -0.035 0.000 1.148 152 P CA 0.541 63.621 63.100 -0.034 0.000 0.803 152 P CB 0.215 31.899 31.700 -0.027 0.000 0.782 153 A N -0.912 121.886 122.820 -0.037 0.000 2.206 153 A HA 0.090 4.410 4.320 0.000 0.000 0.211 153 A C 1.074 178.630 177.584 -0.046 0.000 1.158 153 A CA 0.659 52.673 52.037 -0.039 0.000 0.761 153 A CB -0.449 18.528 19.000 -0.038 0.000 0.801 153 A HN 0.080 nan 8.150 nan 0.000 0.473 154 I N -0.137 120.403 120.570 -0.051 0.000 2.689 154 I HA 0.362 4.532 4.170 0.000 0.000 0.299 154 I C -0.265 175.815 176.117 -0.061 0.000 1.059 154 I CA -0.703 60.562 61.300 -0.059 0.000 1.055 154 I CB 1.997 39.957 38.000 -0.067 0.000 1.243 154 I HN 0.363 nan 8.210 nan 0.000 0.425 155 K N 5.293 125.656 120.400 -0.061 0.000 2.400 155 K HA 0.918 5.238 4.320 0.000 0.000 0.246 155 K C -0.916 175.645 176.600 -0.066 0.000 0.995 155 K CA -0.994 55.258 56.287 -0.058 0.000 0.840 155 K CB 3.185 35.662 32.500 -0.039 0.000 1.293 155 K HN 0.722 nan 8.250 nan 0.000 0.445 156 R N -0.164 120.296 120.500 -0.066 0.000 2.781 156 R HA 0.517 4.857 4.340 0.000 0.000 0.269 156 R C -1.461 174.832 176.300 -0.012 0.000 1.025 156 R CA -0.890 55.175 56.100 -0.058 0.000 0.914 156 R CB 1.955 32.182 30.300 -0.121 0.000 1.236 156 R HN 0.593 nan 8.270 nan 0.000 0.465 157 T N 1.913 116.472 114.554 0.009 0.000 2.848 157 T HA 0.278 4.628 4.350 0.000 0.000 0.285 157 T C -0.859 173.946 174.700 0.176 0.000 0.995 157 T CA -0.704 61.410 62.100 0.022 0.000 0.970 157 T CB 1.416 70.153 68.868 -0.218 0.000 0.976 157 T HN 0.485 nan 8.240 nan 0.000 0.441 158 L N 4.625 126.000 121.223 0.252 0.000 2.477 158 L HA 0.291 4.631 4.340 0.000 0.000 0.272 158 L C 0.729 177.713 176.870 0.190 0.000 1.157 158 L CA 0.294 55.202 54.840 0.114 0.000 0.889 158 L CB -0.170 41.926 42.059 0.062 0.000 1.158 158 L HN 0.733 nan 8.230 nan 0.000 0.473 159 L N 4.864 126.154 121.223 0.112 0.000 2.084 159 L HA 0.185 4.526 4.340 0.000 0.000 0.202 159 L C 0.840 177.838 176.870 0.213 0.000 1.074 159 L CA 0.582 55.600 54.840 0.298 0.000 0.757 159 L CB -0.316 41.864 42.059 0.200 0.000 0.918 159 L HN 0.777 nan 8.230 nan 0.000 0.444 160 R N -1.396 119.111 120.500 0.012 0.000 2.712 160 R HA 0.298 4.638 4.340 0.000 0.000 0.272 160 R C -1.522 174.660 176.300 -0.197 0.000 1.032 160 R CA -0.852 55.154 56.100 -0.158 0.000 0.874 160 R CB 0.720 30.782 30.300 -0.396 0.000 1.256 160 R HN -0.204 nan 8.270 nan 0.000 0.468 161 N N 1.373 119.962 118.700 -0.186 0.000 2.420 161 N HA 0.112 4.853 4.740 0.000 0.000 0.249 161 N C -1.070 174.364 175.510 -0.127 0.000 1.033 161 N CA -0.300 52.670 53.050 -0.133 0.000 0.944 161 N CB 1.662 40.102 38.487 -0.078 0.000 1.113 161 N HN 0.538 nan 8.380 nan 0.000 0.502 162 E N 1.968 122.108 120.200 -0.100 0.000 2.313 162 E HA 0.138 4.488 4.350 0.000 0.000 0.276 162 E C -0.225 176.371 176.600 -0.007 0.000 1.031 162 E CA -0.622 55.737 56.400 -0.069 0.000 0.857 162 E CB 1.039 30.707 29.700 -0.053 0.000 1.040 162 E HN 0.290 nan 8.360 nan 0.000 0.408 163 R N 2.920 123.422 120.500 0.002 0.000 2.694 163 R HA 0.206 4.546 4.340 0.000 0.000 0.268 163 R C -0.114 176.218 176.300 0.054 0.000 1.061 163 R CA -0.131 55.984 56.100 0.025 0.000 1.133 163 R CB 0.454 30.763 30.300 0.015 0.000 1.020 163 R HN 0.487 nan 8.270 nan 0.000 0.475 164 L N 2.450 123.718 121.223 0.075 0.000 2.375 164 L HA 0.505 4.845 4.340 0.000 0.000 0.268 164 L C 0.275 177.197 176.870 0.087 0.000 1.058 164 L CA -0.494 54.416 54.840 0.116 0.000 0.803 164 L CB 1.091 43.232 42.059 0.137 0.000 1.212 164 L HN 0.432 nan 8.230 nan 0.000 0.451 165 M N 0.689 120.366 119.600 0.127 0.000 2.631 165 M HA 0.461 4.941 4.480 0.000 0.000 0.288 165 M C -1.337 175.061 176.300 0.164 0.000 1.260 165 M CA -0.884 54.493 55.300 0.129 0.000 0.842 165 M CB 2.708 35.396 32.600 0.146 0.000 1.743 165 M HN 0.104 nan 8.290 nan 0.000 0.461 166 V N 1.494 121.486 119.914 0.130 0.000 2.370 166 V HA 0.568 4.688 4.120 0.000 0.000 0.283 166 V C 0.017 176.146 176.094 0.059 0.000 1.023 166 V CA -0.843 61.515 62.300 0.097 0.000 0.857 166 V CB 1.069 32.922 31.823 0.049 0.000 0.985 166 V HN 0.889 nan 8.190 nan 0.000 0.443 167 A N 5.629 128.467 122.820 0.030 0.000 2.354 167 A HA 0.746 5.066 4.320 0.000 0.000 0.281 167 A C -0.106 177.377 177.584 -0.168 0.000 1.174 167 A CA -0.242 51.695 52.037 -0.167 0.000 0.828 167 A CB 0.593 19.504 19.000 -0.149 0.000 1.099 167 A HN 1.396 nan 8.150 nan 0.000 0.516 168 V N 0.702 120.485 119.914 -0.219 0.000 3.130 168 V HA 0.521 4.641 4.120 0.000 0.000 0.310 168 V C -0.015 176.004 176.094 -0.125 0.000 1.158 168 V CA -1.016 61.172 62.300 -0.186 0.000 1.029 168 V CB 1.492 33.198 31.823 -0.196 0.000 1.057 168 V HN 0.919 nan 8.190 nan 0.000 0.436 169 H N 1.279 120.273 119.070 -0.127 0.000 2.652 169 H HA 0.424 4.980 4.556 0.000 0.000 0.349 169 H C 1.318 176.614 175.328 -0.054 0.000 1.099 169 H CA 0.452 56.452 56.048 -0.081 0.000 1.417 169 H CB 2.184 31.933 29.762 -0.022 0.000 1.457 169 H HN 1.062 nan 8.280 nan 0.000 0.568 170 A N 3.331 125.847 122.820 -0.506 0.000 2.032 170 A HA -0.216 4.105 4.320 0.000 0.000 0.221 170 A C 2.282 179.798 177.584 -0.113 0.000 1.165 170 A CA 2.000 53.850 52.037 -0.313 0.000 0.645 170 A CB -0.557 18.183 19.000 -0.433 0.000 0.807 170 A HN 0.738 nan 8.150 nan 0.000 0.453 171 S N -1.597 114.119 115.700 0.027 0.000 2.558 171 S HA 0.017 4.487 4.470 0.000 0.000 0.217 171 S C 0.752 175.424 174.600 0.119 0.000 0.975 171 S CA -0.295 57.972 58.200 0.113 0.000 0.912 171 S CB -0.542 62.778 63.200 0.200 0.000 0.776 171 S HN 0.632 nan 8.310 nan 0.000 0.526 172 H N 2.868 121.975 119.070 0.062 0.000 2.815 172 H HA 0.163 4.719 4.556 0.000 0.000 0.350 172 H C -1.719 173.618 175.328 0.015 0.000 1.080 172 H CA -1.059 55.012 56.048 0.039 0.000 1.433 172 H CB 1.280 31.065 29.762 0.038 0.000 1.432 172 H HN 0.057 nan 8.280 nan 0.000 0.592 173 P HA -0.200 nan 4.420 nan 0.000 0.216 173 P C 1.817 179.153 177.300 0.060 0.000 1.154 173 P CA 1.206 64.258 63.100 -0.081 0.000 0.865 173 P CB 0.148 31.747 31.700 -0.168 0.000 0.789 174 L N -0.877 120.485 121.223 0.231 0.000 2.187 174 L HA -0.196 4.144 4.340 0.000 0.000 0.213 174 L C 2.307 179.242 176.870 0.108 0.000 1.100 174 L CA 1.309 56.265 54.840 0.192 0.000 0.765 174 L CB -0.925 41.273 42.059 0.231 0.000 0.904 174 L HN 0.131 nan 8.230 nan 0.000 0.437 175 N N -0.260 118.505 118.700 0.108 0.000 2.453 175 N HA -0.207 4.533 4.740 0.000 0.000 0.183 175 N C 1.740 177.262 175.510 0.020 0.000 1.041 175 N CA 0.411 53.486 53.050 0.041 0.000 0.900 175 N CB 0.207 38.706 38.487 0.020 0.000 0.961 175 N HN 0.337 nan 8.380 nan 0.000 0.443 176 Q N 0.085 119.901 119.800 0.025 0.000 2.226 176 Q HA -0.013 4.327 4.340 0.000 0.000 0.204 176 Q C 0.941 176.949 176.000 0.013 0.000 0.975 176 Q CA 1.280 57.091 55.803 0.013 0.000 0.866 176 Q CB 0.036 28.781 28.738 0.012 0.000 0.915 176 Q HN 0.372 nan 8.270 nan 0.000 0.440 177 M N -0.464 119.148 119.600 0.020 0.000 2.571 177 M HA 0.097 4.577 4.480 0.000 0.000 0.235 177 M C 1.221 177.526 176.300 0.008 0.000 1.216 177 M CA 0.273 55.582 55.300 0.015 0.000 0.979 177 M CB 0.300 32.911 32.600 0.019 0.000 1.616 177 M HN -0.049 nan 8.290 nan 0.000 0.469 178 K N 0.708 121.113 120.400 0.008 0.000 2.113 178 K HA -0.211 4.109 4.320 0.000 0.000 0.208 178 K C 0.621 177.225 176.600 0.006 0.000 1.047 178 K CA 1.678 57.970 56.287 0.008 0.000 0.928 178 K CB 0.183 32.684 32.500 0.002 0.000 0.716 178 K HN 0.296 nan 8.250 nan 0.000 0.446 179 D N -0.387 120.014 120.400 0.001 0.000 2.240 179 D HA -0.026 4.614 4.640 0.000 0.000 0.206 179 D C 1.592 177.888 176.300 -0.006 0.000 0.963 179 D CA 0.872 54.871 54.000 -0.001 0.000 0.863 179 D CB 0.255 41.054 40.800 -0.002 0.000 0.973 179 D HN 0.016 nan 8.370 nan 0.000 0.501 180 K N -0.304 120.092 120.400 -0.006 0.000 2.141 180 K HA 0.375 4.695 4.320 0.000 0.000 0.202 180 K C 0.829 177.410 176.600 -0.031 0.000 1.045 180 K CA 0.770 57.050 56.287 -0.012 0.000 0.971 180 K CB 0.370 32.868 32.500 -0.003 0.000 0.795 180 K HN 0.181 nan 8.250 nan 0.000 0.459 181 G N -0.429 108.352 108.800 -0.032 0.000 2.462 181 G HA2 0.041 4.001 3.960 0.000 0.000 0.685 181 G HA3 0.041 4.001 3.960 0.000 0.000 0.685 181 G C -0.999 173.852 174.900 -0.081 0.000 1.295 181 G CA -0.640 44.423 45.100 -0.061 0.000 0.941 181 G HN 0.543 nan 8.290 nan 0.000 0.554 182 V N -3.327 116.516 119.914 -0.119 0.000 3.167 182 V HA 0.950 5.070 4.120 0.000 0.000 0.310 182 V C -0.154 175.803 176.094 -0.228 0.000 1.207 182 V CA -1.155 61.089 62.300 -0.094 0.000 1.059 182 V CB 1.968 33.796 31.823 0.009 0.000 1.079 182 V HN 1.198 nan 8.190 nan 0.000 0.446 183 H N 0.222 119.295 119.070 0.005 0.000 2.710 183 H HA 0.572 5.128 4.556 0.000 0.000 0.361 183 H C 0.788 176.115 175.328 -0.001 0.000 1.175 183 H CA -0.308 55.728 56.048 -0.020 0.000 1.206 183 H CB 2.432 32.173 29.762 -0.034 0.000 1.750 183 H HN 0.622 nan 8.280 nan 0.000 0.553 184 L N 0.660 121.936 121.223 0.088 0.000 2.043 184 L HA -0.267 4.073 4.340 0.000 0.000 0.212 184 L C 1.987 178.995 176.870 0.229 0.000 1.075 184 L CA 2.036 56.909 54.840 0.056 0.000 0.752 184 L CB -0.463 41.484 42.059 -0.186 0.000 0.891 184 L HN 0.690 nan 8.230 nan 0.000 0.432 185 N N -1.493 117.302 118.700 0.158 0.000 2.573 185 N HA -0.175 4.565 4.740 0.000 0.000 0.187 185 N C 0.944 176.530 175.510 0.128 0.000 1.107 185 N CA 0.731 53.869 53.050 0.146 0.000 0.918 185 N CB -0.148 38.382 38.487 0.071 0.000 0.966 185 N HN 0.318 nan 8.380 nan 0.000 0.448 186 D N 0.695 121.179 120.400 0.139 0.000 2.347 186 D HA 0.011 4.651 4.640 0.000 0.000 0.215 186 D C 1.451 177.826 176.300 0.124 0.000 0.976 186 D CA 0.556 54.627 54.000 0.118 0.000 0.884 186 D CB 0.257 41.127 40.800 0.117 0.000 0.915 186 D HN 0.485 nan 8.370 nan 0.000 0.526 187 L N 0.277 121.597 121.223 0.162 0.000 2.640 187 L HA 0.106 4.447 4.340 0.000 0.000 0.230 187 L C 1.756 178.668 176.870 0.070 0.000 1.123 187 L CA -0.188 54.741 54.840 0.148 0.000 0.900 187 L CB 0.298 42.504 42.059 0.244 0.000 1.146 187 L HN -0.099 nan 8.230 nan 0.000 0.484 188 I N 0.516 121.121 120.570 0.057 0.000 2.315 188 I HA -0.185 3.985 4.170 0.000 0.000 0.248 188 I C 1.076 177.164 176.117 -0.049 0.000 1.117 188 I CA 1.460 62.740 61.300 -0.034 0.000 1.404 188 I CB -0.657 37.347 38.000 0.007 0.000 1.071 188 I HN 0.214 nan 8.210 nan 0.000 0.419 189 D N 0.731 121.129 120.400 -0.003 0.000 2.427 189 D HA 0.077 4.717 4.640 0.000 0.000 0.224 189 D C 0.485 176.795 176.300 0.016 0.000 1.157 189 D CA 0.127 54.125 54.000 -0.002 0.000 0.828 189 D CB 0.262 41.068 40.800 0.008 0.000 0.974 189 D HN 0.235 nan 8.370 nan 0.000 0.498 190 E N 0.416 120.626 120.200 0.018 0.000 2.250 190 E HA 0.240 4.590 4.350 0.000 0.000 0.269 190 E C 0.141 176.743 176.600 0.003 0.000 1.018 190 E CA -0.483 55.942 56.400 0.041 0.000 0.873 190 E CB 1.255 30.986 29.700 0.052 0.000 1.134 190 E HN -0.000 nan 8.360 nan 0.000 0.403 191 K N 1.823 122.233 120.400 0.016 0.000 2.278 191 K HA 0.282 4.602 4.320 0.000 0.000 0.289 191 K C -0.071 176.524 176.600 -0.008 0.000 1.080 191 K CA 0.095 56.382 56.287 -0.001 0.000 0.934 191 K CB 0.018 32.524 32.500 0.010 0.000 1.093 191 K HN 0.265 nan 8.250 nan 0.000 0.459 192 I N 4.926 125.485 120.570 -0.019 0.000 2.315 192 I HA 0.143 4.313 4.170 0.000 0.000 0.291 192 I C -0.101 176.028 176.117 0.021 0.000 1.006 192 I CA -0.718 60.580 61.300 -0.005 0.000 1.265 192 I CB 0.835 38.812 38.000 -0.038 0.000 1.387 192 I HN 0.342 nan 8.210 nan 0.000 0.475 193 L N 7.598 128.857 121.223 0.060 0.000 2.261 193 L HA 0.425 4.765 4.340 0.000 0.000 0.289 193 L C -0.153 176.823 176.870 0.176 0.000 1.059 193 L CA -0.278 54.623 54.840 0.101 0.000 0.816 193 L CB 0.373 42.491 42.059 0.100 0.000 1.191 193 L HN 0.431 nan 8.230 nan 0.000 0.431 194 L N 4.347 125.654 121.223 0.139 0.000 2.375 194 L HA 0.594 4.934 4.340 0.000 0.000 0.268 194 L C -0.566 176.464 176.870 0.268 0.000 1.058 194 L CA -0.778 54.136 54.840 0.123 0.000 0.803 194 L CB 1.357 43.420 42.059 0.008 0.000 1.212 194 L HN 0.496 nan 8.230 nan 0.000 0.451 195 Y N 0.300 120.685 120.300 0.141 0.000 2.677 195 Y HA 0.628 5.178 4.550 0.000 0.000 0.334 195 Y C -3.164 172.904 175.900 0.280 0.000 1.196 195 Y CA -2.247 55.964 58.100 0.186 0.000 1.059 195 Y CB 0.701 39.277 38.460 0.193 0.000 1.315 195 Y HN 0.256 nan 8.280 nan 0.000 0.455 196 P HA 0.211 nan 4.420 nan 0.000 0.282 196 P C 0.061 177.476 177.300 0.192 0.000 1.287 196 P CA -0.358 62.938 63.100 0.327 0.000 0.792 196 P CB 1.511 33.380 31.700 0.281 0.000 1.163 197 S N -2.409 113.385 115.700 0.156 0.000 2.660 197 S HA 0.110 4.580 4.470 0.000 0.000 0.227 197 S C 0.859 175.509 174.600 0.084 0.000 0.948 197 S CA -0.316 57.947 58.200 0.105 0.000 0.948 197 S CB -1.209 62.046 63.200 0.091 0.000 0.779 197 S HN 0.567 nan 8.310 nan 0.000 0.487 198 S N 1.435 117.190 115.700 0.091 0.000 2.634 198 S HA 0.532 5.003 4.470 0.000 0.000 0.261 198 S C -2.674 171.961 174.600 0.059 0.000 1.271 198 S CA -1.086 57.156 58.200 0.071 0.000 0.985 198 S CB -0.609 62.636 63.200 0.075 0.000 0.968 198 S HN 0.166 nan 8.310 nan 0.000 0.568 199 P HA 0.191 nan 4.420 nan 0.000 0.269 199 P C -0.622 176.703 177.300 0.042 0.000 1.211 199 P CA -0.116 63.006 63.100 0.037 0.000 0.781 199 P CB 0.256 31.973 31.700 0.028 0.000 0.877 200 K N 2.097 122.518 120.400 0.036 0.000 2.095 200 K HA 0.446 4.766 4.320 0.000 0.000 0.252 200 K C -1.990 174.629 176.600 0.032 0.000 0.977 200 K CA -1.637 54.672 56.287 0.038 0.000 0.900 200 K CB -0.114 32.405 32.500 0.032 0.000 1.060 200 K HN 0.435 nan 8.250 nan 0.000 0.449 201 P HA 0.125 nan 4.420 nan 0.000 0.278 201 P C -1.316 176.025 177.300 0.069 0.000 1.238 201 P CA -0.345 62.786 63.100 0.051 0.000 0.794 201 P CB 0.704 32.434 31.700 0.051 0.000 0.955 202 N N 0.268 119.020 118.700 0.087 0.000 3.418 202 N HA 0.130 4.870 4.740 0.000 0.000 0.316 202 N C 0.279 175.893 175.510 0.173 0.000 1.601 202 N CA -0.852 52.271 53.050 0.121 0.000 0.805 202 N CB -0.400 38.154 38.487 0.112 0.000 1.873 202 N HN 0.148 nan 8.380 nan 0.000 0.615 203 F N 1.161 121.115 119.950 0.006 0.000 2.161 203 F HA -0.122 4.405 4.527 0.000 0.000 0.300 203 F C 2.321 178.108 175.800 -0.023 0.000 1.089 203 F CA 2.343 60.333 58.000 -0.017 0.000 1.282 203 F CB -0.646 38.259 39.000 -0.158 0.000 1.010 203 F HN 0.595 nan 8.300 nan 0.000 0.485 204 S N -0.896 114.721 115.700 -0.137 0.000 2.368 204 S HA -0.228 4.242 4.470 0.000 0.000 0.225 204 S C 2.115 176.643 174.600 -0.120 0.000 1.030 204 S CA 1.747 59.830 58.200 -0.195 0.000 0.999 204 S CB -1.605 61.556 63.200 -0.066 0.000 0.844 204 S HN 0.590 nan 8.310 nan 0.000 0.459 205 T N -0.567 113.971 114.554 -0.028 0.000 2.857 205 T HA -0.132 4.218 4.350 0.000 0.000 0.266 205 T C 1.936 176.644 174.700 0.014 0.000 1.048 205 T CA 1.256 63.358 62.100 0.004 0.000 1.139 205 T CB -1.074 67.816 68.868 0.037 0.000 0.874 205 T HN 0.691 nan 8.240 nan 0.000 0.455 206 H N 1.002 120.043 119.070 -0.049 0.000 2.353 206 H HA -0.008 4.548 4.556 0.000 0.000 0.300 206 H C 2.117 177.391 175.328 -0.091 0.000 1.090 206 H CA 1.617 57.645 56.048 -0.032 0.000 1.327 206 H CB -0.198 29.589 29.762 0.041 0.000 1.383 206 H HN 0.289 nan 8.280 nan 0.000 0.508 207 V N 1.455 121.148 119.914 -0.369 0.000 2.343 207 V HA -0.270 3.850 4.120 0.000 0.000 0.247 207 V C 2.849 178.872 176.094 -0.119 0.000 1.051 207 V CA 1.597 63.659 62.300 -0.395 0.000 1.036 207 V CB -0.475 31.055 31.823 -0.488 0.000 0.654 207 V HN 0.411 nan 8.190 nan 0.000 0.451 208 M N -0.232 119.343 119.600 -0.041 0.000 2.229 208 M HA -0.145 4.335 4.480 0.000 0.000 0.264 208 M C 1.941 178.271 176.300 0.051 0.000 1.063 208 M CA 1.549 56.896 55.300 0.077 0.000 1.114 208 M CB -1.675 30.928 32.600 0.006 0.000 1.387 208 M HN 0.469 nan 8.290 nan 0.000 0.420 209 N N 0.402 119.075 118.700 -0.045 0.000 2.223 209 N HA -0.088 4.652 4.740 0.000 0.000 0.185 209 N C 1.733 177.175 175.510 -0.114 0.000 1.016 209 N CA 0.909 53.922 53.050 -0.062 0.000 0.863 209 N CB -0.056 38.398 38.487 -0.055 0.000 0.983 209 N HN 0.276 nan 8.380 nan 0.000 0.429 210 I N -0.022 120.424 120.570 -0.206 0.000 2.226 210 I HA -0.264 3.906 4.170 0.000 0.000 0.245 210 I C 1.421 177.431 176.117 -0.179 0.000 1.100 210 I CA 1.190 62.337 61.300 -0.255 0.000 1.374 210 I CB -0.245 37.533 38.000 -0.370 0.000 1.057 210 I HN 0.103 nan 8.210 nan 0.000 0.413 211 F N 1.048 120.963 119.950 -0.058 0.000 2.075 211 F HA -0.263 4.264 4.527 0.000 0.000 0.297 211 F C 2.988 178.778 175.800 -0.017 0.000 1.113 211 F CA 1.848 59.850 58.000 0.003 0.000 1.218 211 F CB -0.644 38.344 39.000 -0.020 0.000 0.984 211 F HN 0.111 nan 8.300 nan 0.000 0.472 212 S N -0.611 115.171 115.700 0.138 0.000 2.399 212 S HA -0.195 4.275 4.470 0.000 0.000 0.231 212 S C 1.573 176.153 174.600 -0.033 0.000 1.022 212 S CA 1.410 59.639 58.200 0.048 0.000 0.983 212 S CB -0.609 62.603 63.200 0.021 0.000 0.803 212 S HN 0.282 nan 8.310 nan 0.000 0.480 213 D N 1.682 121.997 120.400 -0.141 0.000 2.265 213 D HA -0.080 4.560 4.640 0.000 0.000 0.208 213 D C 0.784 176.848 176.300 -0.392 0.000 0.977 213 D CA 1.166 54.986 54.000 -0.300 0.000 0.871 213 D CB -0.332 40.198 40.800 -0.450 0.000 0.925 213 D HN 0.740 nan 8.370 nan 0.000 0.485 214 H N -1.723 117.355 119.070 0.013 0.000 2.486 214 H HA 0.394 4.950 4.556 0.000 0.000 0.284 214 H C 1.009 176.357 175.328 0.034 0.000 1.103 214 H CA 0.086 56.143 56.048 0.016 0.000 1.089 214 H CB 0.700 30.465 29.762 0.005 0.000 1.603 214 H HN 0.015 nan 8.280 nan 0.000 0.557 215 G N 1.555 110.414 108.800 0.098 0.000 2.323 215 G HA2 -0.287 3.673 3.960 0.000 0.000 0.292 215 G HA3 -0.287 3.673 3.960 0.000 0.000 0.292 215 G C -0.337 174.623 174.900 0.100 0.000 1.040 215 G CA 0.059 45.206 45.100 0.078 0.000 0.942 215 G HN 0.331 nan 8.290 nan 0.000 0.506 216 L N -0.702 120.609 121.223 0.146 0.000 2.341 216 L HA 0.621 4.961 4.340 0.000 0.000 0.278 216 L C 0.109 177.035 176.870 0.093 0.000 1.005 216 L CA -0.726 54.212 54.840 0.163 0.000 0.818 216 L CB 1.972 44.234 42.059 0.339 0.000 1.259 216 L HN 0.202 nan 8.230 nan 0.000 0.418 217 E N 4.238 124.437 120.200 -0.001 0.000 2.593 217 E HA 0.256 4.606 4.350 0.000 0.000 0.232 217 E C -2.432 174.082 176.600 -0.145 0.000 1.026 217 E CA -1.687 54.674 56.400 -0.066 0.000 0.772 217 E CB 1.179 30.859 29.700 -0.033 0.000 1.310 217 E HN 0.324 nan 8.360 nan 0.000 0.413 218 P HA -0.048 nan 4.420 nan 0.000 0.268 218 P C 0.691 177.881 177.300 -0.184 0.000 1.204 218 P CA 0.037 62.947 63.100 -0.316 0.000 0.768 218 P CB 1.422 32.776 31.700 -0.577 0.000 0.842 219 T N 0.385 114.864 114.554 -0.124 0.000 2.901 219 T HA 0.026 4.376 4.350 0.000 0.000 0.252 219 T C 0.738 175.396 174.700 -0.070 0.000 1.035 219 T CA 0.507 62.560 62.100 -0.079 0.000 1.142 219 T CB -0.203 68.633 68.868 -0.053 0.000 0.869 219 T HN 0.281 nan 8.240 nan 0.000 0.442 220 K N 1.999 122.357 120.400 -0.069 0.000 2.184 220 K HA 0.373 4.693 4.320 0.000 0.000 0.259 220 K C -0.978 175.587 176.600 -0.058 0.000 1.119 220 K CA -0.319 55.938 56.287 -0.049 0.000 0.991 220 K CB 0.295 32.776 32.500 -0.031 0.000 1.522 220 K HN 0.309 nan 8.250 nan 0.000 0.405 221 I N 2.489 123.027 120.570 -0.054 0.000 2.441 221 I HA 0.255 4.425 4.170 0.000 0.000 0.295 221 I C -0.507 175.599 176.117 -0.018 0.000 0.994 221 I CA -0.980 60.291 61.300 -0.049 0.000 1.144 221 I CB 1.650 39.610 38.000 -0.066 0.000 1.314 221 I HN 0.478 nan 8.210 nan 0.000 0.445 222 N N 3.673 122.374 118.700 0.002 0.000 2.310 222 N HA 0.371 5.111 4.740 0.000 0.000 0.292 222 N C -1.019 174.518 175.510 0.044 0.000 1.049 222 N CA -0.741 52.322 53.050 0.020 0.000 0.849 222 N CB 2.220 40.721 38.487 0.023 0.000 1.532 222 N HN 0.412 nan 8.380 nan 0.000 0.479 223 E N 1.328 121.556 120.200 0.047 0.000 2.227 223 E HA 0.544 4.894 4.350 0.000 0.000 0.282 223 E C -1.334 175.318 176.600 0.088 0.000 1.015 223 E CA -0.515 55.928 56.400 0.072 0.000 0.823 223 E CB 0.910 30.643 29.700 0.056 0.000 1.081 223 E HN 0.282 nan 8.360 nan 0.000 0.396 224 V N 5.370 125.363 119.914 0.133 0.000 2.962 224 V HA 0.323 4.444 4.120 0.000 0.000 0.313 224 V C 1.196 177.383 176.094 0.156 0.000 1.099 224 V CA -0.736 61.639 62.300 0.125 0.000 0.971 224 V CB 1.865 33.756 31.823 0.113 0.000 1.028 224 V HN 0.830 nan 8.190 nan 0.000 0.430 225 R N 1.713 122.280 120.500 0.112 0.000 2.080 225 R HA -0.073 4.267 4.340 0.000 0.000 0.236 225 R C 0.453 176.842 176.300 0.149 0.000 1.137 225 R CA 2.076 58.245 56.100 0.114 0.000 0.943 225 R CB 0.269 30.616 30.300 0.077 0.000 0.846 225 R HN 0.867 nan 8.270 nan 0.000 0.431 226 E N -2.216 118.045 120.200 0.102 0.000 2.449 226 E HA 0.104 4.454 4.350 0.000 0.000 0.278 226 E C 0.249 176.742 176.600 -0.177 0.000 0.992 226 E CA -0.583 55.857 56.400 0.066 0.000 0.807 226 E CB 1.406 31.146 29.700 0.067 0.000 1.350 226 E HN -0.126 nan 8.360 nan 0.000 0.462 227 V N 1.053 120.758 119.914 -0.348 0.000 2.332 227 V HA -0.295 3.825 4.120 0.000 0.000 0.248 227 V C 2.296 178.193 176.094 -0.328 0.000 1.055 227 V CA 2.796 64.674 62.300 -0.704 0.000 1.038 227 V CB -0.623 30.954 31.823 -0.410 0.000 0.651 227 V HN 0.784 nan 8.190 nan 0.000 0.450 228 Q N -0.718 119.002 119.800 -0.133 0.000 2.230 228 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 228 Q C 2.266 178.232 176.000 -0.056 0.000 0.963 228 Q CA 1.976 57.737 55.803 -0.070 0.000 0.866 228 Q CB -0.522 28.216 28.738 0.002 0.000 0.931 228 Q HN 0.630 nan 8.270 nan 0.000 0.452 229 L N 0.683 121.873 121.223 -0.054 0.000 2.027 229 L HA -0.120 4.220 4.340 0.000 0.000 0.206 229 L C 2.546 179.392 176.870 -0.041 0.000 1.074 229 L CA 1.327 56.151 54.840 -0.027 0.000 0.745 229 L CB -0.546 41.512 42.059 -0.002 0.000 0.898 229 L HN 0.338 nan 8.230 nan 0.000 0.433 230 A N 0.122 122.887 122.820 -0.091 0.000 1.883 230 A HA -0.235 4.085 4.320 0.000 0.000 0.217 230 A C 2.138 179.688 177.584 -0.057 0.000 1.186 230 A CA 1.727 53.722 52.037 -0.069 0.000 0.624 230 A CB -0.815 18.098 19.000 -0.145 0.000 0.822 230 A HN 0.469 nan 8.150 nan 0.000 0.444 231 L N -0.878 120.291 121.223 -0.090 0.000 2.046 231 L HA -0.112 4.228 4.340 0.000 0.000 0.208 231 L C 2.856 179.703 176.870 -0.039 0.000 1.077 231 L CA 1.090 55.890 54.840 -0.067 0.000 0.747 231 L CB -0.915 41.103 42.059 -0.069 0.000 0.896 231 L HN 0.505 nan 8.230 nan 0.000 0.432 232 G N 0.169 108.955 108.800 -0.024 0.000 2.418 232 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 232 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 232 G C 1.645 176.551 174.900 0.010 0.000 1.158 232 G CA 0.505 45.606 45.100 0.002 0.000 0.771 232 G HN 0.211 nan 8.290 nan 0.000 0.545 233 L N 0.184 121.408 121.223 0.002 0.000 2.056 233 L HA -0.069 4.271 4.340 0.000 0.000 0.207 233 L C 3.002 179.875 176.870 0.004 0.000 1.078 233 L CA 0.365 55.208 54.840 0.005 0.000 0.749 233 L CB -0.531 41.532 42.059 0.007 0.000 0.901 233 L HN 0.075 nan 8.230 nan 0.000 0.433 234 V N 0.351 120.263 119.914 -0.003 0.000 2.282 234 V HA -0.351 3.770 4.120 0.000 0.000 0.249 234 V C 2.758 178.884 176.094 0.054 0.000 1.057 234 V CA 2.028 64.326 62.300 -0.004 0.000 1.032 234 V CB -0.949 30.848 31.823 -0.044 0.000 0.645 234 V HN 0.513 nan 8.190 nan 0.000 0.447 235 A N -0.324 122.533 122.820 0.060 0.000 1.969 235 A HA -0.014 4.306 4.320 0.000 0.000 0.218 235 A C 2.312 180.000 177.584 0.174 0.000 1.169 235 A CA 1.755 53.885 52.037 0.153 0.000 0.635 235 A CB -0.587 18.459 19.000 0.077 0.000 0.810 235 A HN 0.596 nan 8.150 nan 0.000 0.445 236 A N -1.825 121.033 122.820 0.064 0.000 2.119 236 A HA 0.376 4.696 4.320 0.000 0.000 0.217 236 A C 1.779 179.315 177.584 -0.080 0.000 1.153 236 A CA 1.430 53.476 52.037 0.014 0.000 0.692 236 A CB -0.719 18.288 19.000 0.011 0.000 0.799 236 A HN 1.869 nan 8.150 nan 0.000 0.458 237 G N -1.183 107.549 108.800 -0.114 0.000 2.135 237 G HA2 -0.156 3.804 3.960 0.000 0.000 0.183 237 G HA3 -0.156 3.804 3.960 0.000 0.000 0.183 237 G C 0.449 175.300 174.900 -0.083 0.000 1.004 237 G CA 0.394 45.370 45.100 -0.207 0.000 0.677 237 G HN 0.376 nan 8.290 nan 0.000 0.512 238 E N -0.165 120.011 120.200 -0.039 0.000 2.230 238 E HA 0.313 4.663 4.350 0.000 0.000 0.192 238 E C 1.609 178.206 176.600 -0.005 0.000 0.987 238 E CA 1.425 57.815 56.400 -0.017 0.000 0.841 238 E CB 0.549 30.245 29.700 -0.006 0.000 0.783 238 E HN 1.201 nan 8.360 nan 0.000 0.481 239 G N 0.816 109.609 108.800 -0.011 0.000 2.512 239 G HA2 0.259 4.219 3.960 0.000 0.000 0.181 239 G HA3 0.259 4.219 3.960 0.000 0.000 0.181 239 G C -1.181 173.675 174.900 -0.074 0.000 1.173 239 G CA -0.253 44.834 45.100 -0.020 0.000 0.988 239 G HN 0.120 nan 8.290 nan 0.000 0.485 240 I N -2.346 118.178 120.570 -0.075 0.000 3.206 240 I HA 0.929 5.099 4.170 0.000 0.000 0.313 240 I C -0.542 175.579 176.117 0.007 0.000 1.103 240 I CA -1.082 60.166 61.300 -0.086 0.000 0.985 240 I CB 2.240 40.154 38.000 -0.143 0.000 1.240 240 I HN 0.797 nan 8.210 nan 0.000 0.464 241 S N 2.123 117.850 115.700 0.046 0.000 2.533 241 S HA 0.648 5.118 4.470 0.000 0.000 0.271 241 S C -1.274 173.445 174.600 0.198 0.000 1.143 241 S CA -0.526 57.764 58.200 0.151 0.000 0.891 241 S CB 1.455 64.778 63.200 0.205 0.000 1.105 241 S HN 0.530 nan 8.310 nan 0.000 0.468 242 L N 4.333 125.694 121.223 0.230 0.000 2.290 242 L HA 0.631 4.971 4.340 0.000 0.000 0.284 242 L C -0.071 177.076 176.870 0.462 0.000 1.078 242 L CA -0.004 54.985 54.840 0.249 0.000 0.815 242 L CB 1.245 43.385 42.059 0.136 0.000 1.162 242 L HN 0.524 nan 8.230 nan 0.000 0.435 243 V N 1.739 121.919 119.914 0.443 0.000 3.007 243 V HA 0.751 4.871 4.120 0.000 0.000 0.311 243 V C -2.737 173.533 176.094 0.294 0.000 1.120 243 V CA -2.624 59.962 62.300 0.476 0.000 0.980 243 V CB 1.944 33.994 31.823 0.378 0.000 1.033 243 V HN 0.468 nan 8.190 nan 0.000 0.429 244 P HA 0.248 nan 4.420 nan 0.000 0.267 244 P C 0.774 178.082 177.300 0.014 0.000 1.200 244 P CA 0.628 63.759 63.100 0.052 0.000 0.772 244 P CB 0.970 32.646 31.700 -0.041 0.000 0.855 245 A N 2.796 125.614 122.820 -0.003 0.000 1.972 245 A HA -0.185 4.135 4.320 0.000 0.000 0.219 245 A C 2.050 179.559 177.584 -0.124 0.000 1.169 245 A CA 2.193 54.193 52.037 -0.062 0.000 0.635 245 A CB -1.693 17.289 19.000 -0.030 0.000 0.810 245 A HN 0.613 nan 8.150 nan 0.000 0.446 246 S N -0.801 114.862 115.700 -0.063 0.000 2.469 246 S HA -0.119 4.351 4.470 0.000 0.000 0.238 246 S C 1.551 176.087 174.600 -0.106 0.000 0.998 246 S CA 1.561 59.734 58.200 -0.044 0.000 0.957 246 S CB -1.157 62.068 63.200 0.041 0.000 0.764 246 S HN 0.508 nan 8.310 nan 0.000 0.514 247 T N 2.609 117.052 114.554 -0.185 0.000 2.946 247 T HA -0.140 4.210 4.350 0.000 0.000 0.271 247 T C 1.602 175.996 174.700 -0.510 0.000 1.104 247 T CA 1.428 63.308 62.100 -0.366 0.000 1.114 247 T CB -0.454 68.294 68.868 -0.200 0.000 0.867 247 T HN 0.601 nan 8.240 nan 0.000 0.513 248 Q N 0.709 120.137 119.800 -0.620 0.000 2.439 248 Q HA -0.041 4.299 4.340 0.000 0.000 0.211 248 Q C 2.386 178.204 176.000 -0.302 0.000 0.978 248 Q CA 0.687 56.062 55.803 -0.713 0.000 0.897 248 Q CB -0.231 28.161 28.738 -0.576 0.000 0.956 248 Q HN 0.443 nan 8.270 nan 0.000 0.483 249 S N 0.596 116.167 115.700 -0.216 0.000 2.419 249 S HA -0.082 4.388 4.470 0.000 0.000 0.235 249 S C 0.849 175.396 174.600 -0.089 0.000 1.019 249 S CA 0.697 58.842 58.200 -0.091 0.000 0.982 249 S CB -0.024 63.195 63.200 0.032 0.000 0.789 249 S HN 0.308 nan 8.310 nan 0.000 0.490 250 I N 2.417 122.883 120.570 -0.173 0.000 2.304 250 I HA 0.227 4.397 4.170 0.000 0.000 0.291 250 I C -0.338 175.817 176.117 0.063 0.000 1.018 250 I CA -0.379 60.875 61.300 -0.077 0.000 1.260 250 I CB 0.778 38.681 38.000 -0.162 0.000 1.390 250 I HN 0.029 nan 8.210 nan 0.000 0.475 251 Q N 7.572 127.411 119.800 0.065 0.000 2.333 251 Q HA 0.640 4.980 4.340 0.000 0.000 0.268 251 Q C -0.951 175.088 176.000 0.066 0.000 1.007 251 Q CA -0.533 55.328 55.803 0.097 0.000 0.810 251 Q CB 3.149 31.932 28.738 0.075 0.000 1.264 251 Q HN 0.608 nan 8.270 nan 0.000 0.452 252 L N 1.750 123.001 121.223 0.047 0.000 2.370 252 L HA 0.502 4.842 4.340 0.000 0.000 0.266 252 L C -0.098 176.804 176.870 0.054 0.000 1.002 252 L CA -1.201 53.672 54.840 0.055 0.000 0.818 252 L CB 1.487 43.563 42.059 0.029 0.000 1.325 252 L HN 0.486 nan 8.230 nan 0.000 0.418 253 F N 2.708 122.644 119.950 -0.024 0.000 2.602 253 F HA -0.014 4.513 4.527 0.001 0.000 0.385 253 F C 1.299 177.057 175.800 -0.071 0.000 1.063 253 F CA 0.548 58.527 58.000 -0.035 0.000 1.233 253 F CB -0.254 38.738 39.000 -0.014 0.000 1.067 253 F HN 0.694 nan 8.300 nan 0.000 0.564 254 N N 2.618 120.779 118.700 -0.897 0.000 2.741 254 N HA -0.274 4.466 4.740 0.000 0.000 0.251 254 N C -1.050 174.123 175.510 -0.563 0.000 1.112 254 N CA 0.333 52.878 53.050 -0.842 0.000 0.750 254 N CB -0.929 36.997 38.487 -0.935 0.000 1.119 254 N HN 0.418 nan 8.380 nan 0.000 0.561 255 L N 0.543 121.555 121.223 -0.351 0.000 2.296 255 L HA 0.633 4.973 4.340 0.000 0.000 0.286 255 L C -0.193 176.468 176.870 -0.347 0.000 1.023 255 L CA -0.061 54.588 54.840 -0.318 0.000 0.812 255 L CB 1.882 43.786 42.059 -0.257 0.000 1.223 255 L HN -0.005 nan 8.230 nan 0.000 0.421 256 S N 3.667 119.138 115.700 -0.381 0.000 2.568 256 S HA 0.673 5.143 4.470 0.000 0.000 0.293 256 S C -1.479 172.885 174.600 -0.393 0.000 1.089 256 S CA -0.381 57.645 58.200 -0.289 0.000 0.945 256 S CB 0.783 63.882 63.200 -0.169 0.000 1.077 256 S HN 0.450 nan 8.310 nan 0.000 0.485 257 Y N 1.944 122.217 120.300 -0.045 0.000 2.328 257 Y HA 0.519 5.069 4.550 0.000 0.000 0.337 257 Y C -0.114 175.773 175.900 -0.022 0.000 0.966 257 Y CA -0.771 57.312 58.100 -0.029 0.000 1.136 257 Y CB 1.559 40.003 38.460 -0.027 0.000 1.170 257 Y HN 0.334 nan 8.280 nan 0.000 0.470 258 V N 6.117 126.096 119.914 0.107 0.000 2.427 258 V HA 0.367 4.487 4.120 0.000 0.000 0.286 258 V C -2.258 173.868 176.094 0.054 0.000 1.034 258 V CA -2.570 59.764 62.300 0.057 0.000 0.893 258 V CB 1.491 33.329 31.823 0.026 0.000 0.982 258 V HN 0.560 nan 8.190 nan 0.000 0.452 259 P HA 0.107 nan 4.420 nan 0.000 0.265 259 P C -0.795 176.485 177.300 -0.033 0.000 1.193 259 P CA -0.210 62.889 63.100 -0.001 0.000 0.765 259 P CB 0.462 32.150 31.700 -0.020 0.000 0.823 260 L N 4.638 125.840 121.223 -0.035 0.000 2.280 260 L HA 0.239 4.579 4.340 0.000 0.000 0.287 260 L C 0.604 177.404 176.870 -0.117 0.000 1.023 260 L CA 0.054 54.852 54.840 -0.071 0.000 0.819 260 L CB 0.429 42.472 42.059 -0.028 0.000 1.212 260 L HN 0.353 nan 8.230 nan 0.000 0.420 261 L N 1.885 122.959 121.223 -0.248 0.000 2.375 261 L HA 0.103 4.443 4.340 0.000 0.000 0.215 261 L C 0.046 176.841 176.870 -0.125 0.000 1.108 261 L CA -0.044 54.629 54.840 -0.279 0.000 0.830 261 L CB -0.203 41.483 42.059 -0.621 0.000 0.959 261 L HN 0.626 nan 8.230 nan 0.000 0.457 262 D N 1.167 121.533 120.400 -0.056 0.000 2.531 262 D HA -0.025 4.615 4.640 0.000 0.000 0.239 262 D C -1.521 174.782 176.300 0.005 0.000 1.144 262 D CA -0.645 53.370 54.000 0.024 0.000 0.869 262 D CB 0.481 41.265 40.800 -0.027 0.000 1.160 262 D HN -0.038 nan 8.370 nan 0.000 0.484 263 P HA -0.131 nan 4.420 nan 0.000 0.218 263 P C 0.603 177.921 177.300 0.031 0.000 1.149 263 P CA 0.941 64.054 63.100 0.022 0.000 0.817 263 P CB 0.142 31.858 31.700 0.027 0.000 0.785 264 D N -0.966 119.463 120.400 0.049 0.000 2.328 264 D HA 0.067 4.707 4.640 0.000 0.000 0.221 264 D C 0.483 176.808 176.300 0.041 0.000 1.072 264 D CA -0.197 53.840 54.000 0.062 0.000 0.850 264 D CB -0.677 40.181 40.800 0.096 0.000 0.922 264 D HN -0.008 nan 8.370 nan 0.000 0.516 265 A N 1.106 123.933 122.820 0.012 0.000 3.026 265 A HA 0.456 4.777 4.320 0.000 0.000 0.272 265 A C 0.114 177.719 177.584 0.036 0.000 1.782 265 A CA -0.483 51.545 52.037 -0.016 0.000 1.451 265 A CB -1.375 17.595 19.000 -0.051 0.000 1.081 265 A HN 0.423 nan 8.150 nan 0.000 0.611 266 I N -2.574 118.046 120.570 0.084 0.000 3.174 266 I HA 0.822 4.992 4.170 0.000 0.000 0.313 266 I C -0.296 175.963 176.117 0.237 0.000 1.155 266 I CA -0.832 60.536 61.300 0.113 0.000 0.977 266 I CB 2.158 40.194 38.000 0.059 0.000 1.248 266 I HN -0.002 nan 8.210 nan 0.000 0.453 267 T N 3.209 117.863 114.554 0.167 0.000 2.881 267 T HA 0.671 5.021 4.350 0.000 0.000 0.291 267 T C -2.888 171.787 174.700 -0.043 0.000 0.990 267 T CA -1.645 60.528 62.100 0.123 0.000 0.976 267 T CB 1.427 70.415 68.868 0.200 0.000 0.970 267 T HN 0.677 nan 8.240 nan 0.000 0.438 268 P HA 0.479 nan 4.420 nan 0.000 0.274 268 P C -0.806 176.334 177.300 -0.268 0.000 1.237 268 P CA -0.499 62.444 63.100 -0.261 0.000 0.793 268 P CB 1.015 32.474 31.700 -0.403 0.000 0.977 269 I N 1.657 122.035 120.570 -0.320 0.000 2.436 269 I HA 0.343 4.513 4.170 0.000 0.000 0.289 269 I C -0.476 175.497 176.117 -0.239 0.000 1.010 269 I CA -0.772 60.439 61.300 -0.148 0.000 1.098 269 I CB 1.237 39.245 38.000 0.012 0.000 1.266 269 I HN 0.260 nan 8.210 nan 0.000 0.434 270 Y N 5.678 126.021 120.300 0.072 0.000 2.509 270 Y HA 0.596 5.146 4.550 0.000 0.000 0.341 270 Y C -0.229 175.643 175.900 -0.047 0.000 1.038 270 Y CA -0.890 57.218 58.100 0.014 0.000 1.089 270 Y CB 2.203 40.656 38.460 -0.011 0.000 1.241 270 Y HN 0.390 nan 8.280 nan 0.000 0.468 271 I N 2.292 122.867 120.570 0.009 0.000 2.355 271 I HA 0.761 4.931 4.170 0.000 0.000 0.288 271 I C -0.903 175.125 176.117 -0.149 0.000 0.999 271 I CA -0.436 60.704 61.300 -0.267 0.000 1.163 271 I CB 0.437 38.141 38.000 -0.493 0.000 1.316 271 I HN 0.732 nan 8.210 nan 0.000 0.454 272 A N 7.258 129.988 122.820 -0.149 0.000 2.325 272 A HA 0.847 5.167 4.320 0.000 0.000 0.333 272 A C -0.784 176.737 177.584 -0.106 0.000 1.155 272 A CA -0.370 51.605 52.037 -0.103 0.000 0.814 272 A CB 1.502 20.448 19.000 -0.089 0.000 1.206 272 A HN 0.822 nan 8.150 nan 0.000 0.482 273 V N -0.645 119.220 119.914 -0.081 0.000 3.206 273 V HA 0.648 4.768 4.120 0.000 0.000 0.305 273 V C -0.276 175.772 176.094 -0.077 0.000 1.257 273 V CA -1.427 60.822 62.300 -0.086 0.000 1.057 273 V CB 1.280 33.047 31.823 -0.094 0.000 1.075 273 V HN 0.972 nan 8.190 nan 0.000 0.443 274 R N 1.541 121.993 120.500 -0.081 0.000 2.640 274 R HA 0.128 4.468 4.340 0.000 0.000 0.270 274 R C 0.159 176.421 176.300 -0.065 0.000 1.024 274 R CA -0.013 56.046 56.100 -0.069 0.000 1.085 274 R CB 0.019 30.278 30.300 -0.069 0.000 0.963 274 R HN 0.800 nan 8.270 nan 0.000 0.426 275 N N 4.406 123.074 118.700 -0.053 0.000 2.819 275 N HA 0.036 4.776 4.740 0.000 0.000 0.284 275 N C -0.819 174.666 175.510 -0.041 0.000 1.196 275 N CA 0.228 53.252 53.050 -0.044 0.000 1.114 275 N CB -0.094 38.370 38.487 -0.038 0.000 1.437 275 N HN 0.471 nan 8.380 nan 0.000 0.518 276 M N -1.554 118.017 119.600 -0.048 0.000 3.084 276 M HA 0.399 4.879 4.480 0.000 0.000 0.273 276 M C -0.760 175.507 176.300 -0.055 0.000 1.242 276 M CA -1.043 54.231 55.300 -0.045 0.000 0.819 276 M CB 1.328 33.897 32.600 -0.052 0.000 1.625 276 M HN -0.038 nan 8.290 nan 0.000 0.493 277 E N 1.569 121.743 120.200 -0.044 0.000 2.366 277 E HA 0.105 4.455 4.350 0.000 0.000 0.266 277 E C -0.948 175.543 176.600 -0.182 0.000 1.015 277 E CA 0.057 56.428 56.400 -0.049 0.000 0.906 277 E CB 0.668 30.375 29.700 0.011 0.000 0.979 277 E HN 0.534 nan 8.360 nan 0.000 0.443 278 E N 2.154 122.129 120.200 -0.374 0.000 2.442 278 E HA -0.031 4.319 4.350 0.000 0.000 0.262 278 E C -0.084 176.120 176.600 -0.661 0.000 1.004 278 E CA 0.127 56.121 56.400 -0.676 0.000 0.928 278 E CB 0.643 29.588 29.700 -1.258 0.000 0.937 278 E HN 0.533 nan 8.360 nan 0.000 0.446 279 S N 0.997 116.422 115.700 -0.458 0.000 2.596 279 S HA 0.009 4.479 4.470 0.000 0.000 0.260 279 S C 1.357 175.721 174.600 -0.394 0.000 1.336 279 S CA -0.066 57.946 58.200 -0.312 0.000 0.993 279 S CB 0.977 64.106 63.200 -0.118 0.000 0.923 279 S HN 0.683 nan 8.310 nan 0.000 0.567 280 T N -1.337 113.002 114.554 -0.359 0.000 2.788 280 T HA -0.174 4.176 4.350 0.000 0.000 0.268 280 T C 1.419 175.904 174.700 -0.359 0.000 1.044 280 T CA 1.436 63.333 62.100 -0.339 0.000 1.139 280 T CB -1.127 67.478 68.868 -0.440 0.000 0.867 280 T HN 0.712 nan 8.240 nan 0.000 0.454 281 Y N 1.304 121.517 120.300 -0.144 0.000 2.224 281 Y HA 0.131 4.681 4.550 0.000 0.000 0.289 281 Y C 2.470 178.287 175.900 -0.138 0.000 1.146 281 Y CA 0.593 58.620 58.100 -0.121 0.000 1.182 281 Y CB -0.558 37.855 38.460 -0.077 0.000 0.983 281 Y HN 0.197 nan 8.280 nan 0.000 0.524 282 I N -1.478 118.989 120.570 -0.171 0.000 2.353 282 I HA -0.275 3.895 4.170 0.000 0.000 0.248 282 I C 1.790 177.515 176.117 -0.654 0.000 1.119 282 I CA 1.230 62.277 61.300 -0.423 0.000 1.417 282 I CB -0.496 37.168 38.000 -0.560 0.000 1.078 282 I HN 0.226 nan 8.210 nan 0.000 0.421 283 Y N 0.745 120.685 120.300 -0.601 0.000 2.207 283 Y HA -0.267 4.283 4.550 0.000 0.000 0.287 283 Y C 2.893 178.608 175.900 -0.308 0.000 1.156 283 Y CA 1.083 58.805 58.100 -0.631 0.000 1.182 283 Y CB -0.153 37.815 38.460 -0.821 0.000 0.979 283 Y HN 0.117 nan 8.280 nan 0.000 0.521 284 S N 0.026 115.705 115.700 -0.035 0.000 2.402 284 S HA -0.159 4.311 4.470 0.000 0.000 0.229 284 S C 1.840 176.592 174.600 0.254 0.000 1.021 284 S CA 0.997 59.299 58.200 0.169 0.000 0.974 284 S CB -0.399 62.832 63.200 0.052 0.000 0.800 284 S HN 0.297 nan 8.310 nan 0.000 0.484 285 L N 0.729 121.962 121.223 0.016 0.000 2.056 285 L HA 0.002 4.342 4.340 0.000 0.000 0.207 285 L C 1.865 178.774 176.870 0.065 0.000 1.078 285 L CA 1.736 56.421 54.840 -0.258 0.000 0.749 285 L CB -0.917 40.823 42.059 -0.532 0.000 0.901 285 L HN 0.191 nan 8.230 nan 0.000 0.433 286 Y N 0.604 120.866 120.300 -0.062 0.000 2.165 286 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 286 Y C 2.769 178.651 175.900 -0.029 0.000 1.155 286 Y CA 1.517 59.568 58.100 -0.082 0.000 1.164 286 Y CB -0.956 37.502 38.460 -0.005 0.000 0.978 286 Y HN 0.460 nan 8.280 nan 0.000 0.513 287 E N -0.491 119.883 120.200 0.289 0.000 2.077 287 E HA -0.182 4.168 4.350 0.000 0.000 0.193 287 E C 1.899 178.604 176.600 0.175 0.000 0.989 287 E CA 1.998 58.536 56.400 0.231 0.000 0.800 287 E CB 0.024 29.918 29.700 0.324 0.000 0.746 287 E HN 0.393 nan 8.360 nan 0.000 0.452 288 T N 1.140 115.821 114.554 0.212 0.000 2.708 288 T HA -0.142 4.208 4.350 0.000 0.000 0.266 288 T C 1.898 176.685 174.700 0.146 0.000 1.037 288 T CA 1.439 63.660 62.100 0.201 0.000 1.146 288 T CB -0.233 68.797 68.868 0.270 0.000 0.865 288 T HN 0.188 nan 8.240 nan 0.000 0.435 289 I N 0.826 121.457 120.570 0.102 0.000 2.163 289 I HA -0.224 3.946 4.170 0.000 0.000 0.243 289 I C 2.826 178.991 176.117 0.081 0.000 1.085 289 I CA 1.410 62.737 61.300 0.044 0.000 1.347 289 I CB -0.378 37.553 38.000 -0.116 0.000 1.044 289 I HN 0.150 nan 8.210 nan 0.000 0.408 290 R N 0.422 120.958 120.500 0.059 0.000 2.083 290 R HA -0.207 4.133 4.340 0.000 0.000 0.237 290 R C 2.324 178.722 176.300 0.163 0.000 1.137 290 R CA 1.514 57.752 56.100 0.230 0.000 0.951 290 R CB -0.510 29.877 30.300 0.144 0.000 0.851 290 R HN 0.527 nan 8.270 nan 0.000 0.434 291 Q N 0.249 120.067 119.800 0.029 0.000 2.002 291 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 291 Q C 2.221 177.954 176.000 -0.446 0.000 0.988 291 Q CA 1.299 56.967 55.803 -0.224 0.000 0.843 291 Q CB -0.125 28.528 28.738 -0.142 0.000 0.908 291 Q HN 0.283 nan 8.270 nan 0.000 0.420 292 I N -0.235 120.297 120.570 -0.063 0.000 2.226 292 I HA -0.257 3.913 4.170 0.000 0.000 0.245 292 I C 2.128 178.385 176.117 0.234 0.000 1.100 292 I CA 1.537 62.908 61.300 0.118 0.000 1.374 292 I CB -1.145 37.035 38.000 0.300 0.000 1.057 292 I HN 0.232 nan 8.210 nan 0.000 0.413 293 Y N 1.209 121.593 120.300 0.140 0.000 2.293 293 Y HA -0.101 4.449 4.550 0.000 0.000 0.291 293 Y C 2.649 178.592 175.900 0.071 0.000 1.137 293 Y CA 0.899 59.154 58.100 0.259 0.000 1.202 293 Y CB -0.939 37.751 38.460 0.384 0.000 0.990 293 Y HN 0.130 nan 8.280 nan 0.000 0.537 294 A N -0.694 122.198 122.820 0.120 0.000 1.902 294 A HA -0.214 4.106 4.320 0.000 0.000 0.217 294 A C 2.036 179.641 177.584 0.035 0.000 1.181 294 A CA 1.538 53.583 52.037 0.013 0.000 0.623 294 A CB -1.362 17.606 19.000 -0.053 0.000 0.818 294 A HN 0.598 nan 8.150 nan 0.000 0.443 295 Y N -0.117 120.205 120.300 0.037 0.000 2.274 295 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 295 Y C 2.373 178.198 175.900 -0.125 0.000 1.145 295 Y CA 0.775 58.862 58.100 -0.023 0.000 1.203 295 Y CB 0.035 38.501 38.460 0.010 0.000 0.984 295 Y HN 0.291 nan 8.280 nan 0.000 0.533 296 E N -0.502 119.647 120.200 -0.085 0.000 2.435 296 E HA 0.031 4.381 4.350 0.000 0.000 0.195 296 E C 1.695 177.918 176.600 -0.629 0.000 1.029 296 E CA 0.786 56.923 56.400 -0.440 0.000 0.865 296 E CB 0.111 29.355 29.700 -0.760 0.000 0.833 296 E HN 0.568 nan 8.360 nan 0.000 0.510 297 G N 1.564 110.141 108.800 -0.372 0.000 2.143 297 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 297 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 297 G C 0.086 174.831 174.900 -0.257 0.000 0.991 297 G CA 0.001 44.945 45.100 -0.261 0.000 0.689 297 G HN 0.230 nan 8.290 nan 0.000 0.522 298 F N 1.536 121.419 119.950 -0.111 0.000 2.518 298 F HA 0.396 4.923 4.527 0.000 0.000 0.359 298 F C 1.664 177.370 175.800 -0.157 0.000 1.118 298 F CA 0.432 58.339 58.000 -0.155 0.000 1.287 298 F CB 0.816 39.681 39.000 -0.225 0.000 1.132 298 F HN 0.153 nan 8.300 nan 0.000 0.587 299 T N 0.950 115.538 114.554 0.057 0.000 2.729 299 T HA 0.315 4.665 4.350 0.000 0.000 0.296 299 T C -0.310 174.289 174.700 -0.169 0.000 0.928 299 T CA -0.958 61.112 62.100 -0.049 0.000 1.045 299 T CB 0.587 69.435 68.868 -0.033 0.000 0.902 299 T HN 0.402 nan 8.240 nan 0.000 0.500 300 E N 2.225 122.277 120.200 -0.247 0.000 2.259 300 E HA 0.554 4.904 4.350 0.000 0.000 0.257 300 E C -2.377 174.137 176.600 -0.143 0.000 0.998 300 E CA -1.932 54.240 56.400 -0.380 0.000 0.866 300 E CB 0.050 29.293 29.700 -0.762 0.000 1.220 300 E HN 0.509 nan 8.360 nan 0.000 0.415 301 P HA -0.122 nan 4.420 nan 0.000 0.189 301 P C -2.232 175.135 177.300 0.112 0.000 0.988 301 P CA -0.002 63.117 63.100 0.033 0.000 0.823 301 P CB -0.443 31.285 31.700 0.047 0.000 0.805 302 P HA -0.199 nan 4.420 nan 0.000 0.215 302 P C 1.264 178.638 177.300 0.123 0.000 1.153 302 P CA 1.735 64.890 63.100 0.092 0.000 0.853 302 P CB -0.091 31.645 31.700 0.059 0.000 0.788 303 N N -1.531 117.245 118.700 0.127 0.000 2.512 303 N HA -0.158 4.582 4.740 0.000 0.000 0.183 303 N C 0.194 175.798 175.510 0.158 0.000 1.073 303 N CA 0.061 53.183 53.050 0.121 0.000 0.911 303 N CB -1.167 37.373 38.487 0.088 0.000 0.964 303 N HN 0.174 nan 8.380 nan 0.000 0.447 304 W N 2.902 124.200 121.300 -0.004 0.000 2.613 304 W HA 0.118 4.778 4.660 0.000 0.000 0.342 304 W C 0.513 177.004 176.519 -0.046 0.000 1.416 304 W CA 0.405 57.730 57.345 -0.033 0.000 1.335 304 W CB -0.104 29.339 29.460 -0.029 0.000 1.396 304 W HN 0.149 nan 8.180 nan 0.000 0.572 305 L N 4.157 125.049 121.223 -0.552 0.000 4.001 305 L HA -0.324 4.016 4.340 0.000 0.000 0.413 305 L C 0.370 177.181 176.870 -0.098 0.000 1.185 305 L CA 0.487 54.962 54.840 -0.610 0.000 0.963 305 L CB -1.520 39.858 42.059 -1.135 0.000 1.976 305 L HN 0.423 nan 8.230 nan 0.000 0.939 306 E N -0.217 119.997 120.200 0.023 0.000 2.248 306 E HA 0.584 4.934 4.350 0.000 0.000 0.272 306 E C -0.083 176.657 176.600 0.233 0.000 1.008 306 E CA -0.679 55.780 56.400 0.099 0.000 0.856 306 E CB 1.398 31.144 29.700 0.076 0.000 1.120 306 E HN 0.271 nan 8.360 nan 0.000 0.397 307 H N -0.032 119.050 119.070 0.019 0.000 6.046 307 H HA -0.047 4.509 4.556 0.000 0.000 0.841 307 H C -0.265 174.902 175.328 -0.268 0.000 1.941 307 H CA 0.050 56.084 56.048 -0.023 0.000 1.433 307 H CB -1.369 28.432 29.762 0.064 0.000 4.393 307 H HN 0.527 nan 8.280 nan 0.000 0.682 308 H N 0.648 119.427 119.070 -0.485 0.000 2.320 308 H HA 0.104 4.660 4.556 0.000 0.000 0.312 308 H C 1.392 176.519 175.328 -0.336 0.000 1.051 308 H CA 1.639 57.318 56.048 -0.616 0.000 1.339 308 H CB -0.680 28.893 29.762 -0.315 0.000 1.437 308 H HN 0.828 nan 8.280 nan 0.000 0.538 309 H N 0.000 118.973 119.070 -0.162 0.000 2.539 309 H HA 0.000 4.556 4.556 0.000 0.000 0.296 309 H CA 0.000 55.959 56.048 -0.148 0.000 1.023 309 H CB 0.000 29.628 29.762 -0.223 0.000 1.292 309 H HN 0.000 nan 8.280 nan 0.000 0.496