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 2f7c_1_A DATA FIRST_RESID 89 DATA SEQUENCE SQTLRIGYVS SLLYGLLPEI IYLFRQQNPE IHIELIECGT KDQINALKQG DATA SEQUENCE KIDLGFGRLK ITDPAIRRIV LHKEQLKLAI HKHHHPNQFA ATGVHLSQII DATA SEQUENCE DEPMLLYPVS QKPNFATFIQ SLFTELGLVP SKLTEIREIQ LALGLVAAGE DATA SEQUENCE GVCIVPASAM DIGVKNLLYI PILDDDAYSP ISLAVRNMDH SNYIPKILAC DATA SEQUENCE VQEVFATHHI RPLIES 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 S HA 0.000 nan 4.470 nan 0.000 0.327 89 S C 0.000 174.634 174.600 0.057 0.000 1.055 89 S CA 0.000 58.218 58.200 0.030 0.000 1.107 89 S CB 0.000 63.212 63.200 0.020 0.000 0.593 90 Q N 1.829 121.679 119.800 0.082 0.000 2.279 90 Q HA 0.508 4.848 4.340 -0.000 0.000 0.256 90 Q C -1.077 175.004 176.000 0.136 0.000 0.937 90 Q CA 0.202 56.069 55.803 0.107 0.000 0.933 90 Q CB 1.256 30.067 28.738 0.121 0.000 1.189 90 Q HN 0.339 nan 8.270 nan 0.000 0.417 91 T N 4.720 119.347 114.554 0.122 0.000 2.815 91 T HA 0.375 4.725 4.350 -0.000 0.000 0.289 91 T C -1.312 173.391 174.700 0.006 0.000 1.000 91 T CA -0.738 61.438 62.100 0.127 0.000 0.958 91 T CB 0.528 69.519 68.868 0.205 0.000 0.944 91 T HN 0.474 nan 8.240 nan 0.000 0.442 92 L N 6.345 127.518 121.223 -0.084 0.000 2.257 92 L HA 0.581 4.921 4.340 -0.000 0.000 0.290 92 L C -0.029 176.700 176.870 -0.235 0.000 1.044 92 L CA -0.136 54.555 54.840 -0.249 0.000 0.810 92 L CB 0.438 42.305 42.059 -0.321 0.000 1.193 92 L HN 0.624 nan 8.230 nan 0.000 0.425 93 R N 6.415 126.789 120.500 -0.209 0.000 2.255 93 R HA 0.569 4.909 4.340 -0.000 0.000 0.326 93 R C -0.987 175.233 176.300 -0.133 0.000 0.986 93 R CA -0.403 55.616 56.100 -0.136 0.000 0.847 93 R CB 1.107 31.359 30.300 -0.080 0.000 1.111 93 R HN 0.622 nan 8.270 nan 0.000 0.452 94 I N 2.070 122.598 120.570 -0.071 0.000 2.382 94 I HA 0.277 4.446 4.170 -0.000 0.000 0.286 94 I C 0.670 176.858 176.117 0.118 0.000 1.002 94 I CA -0.686 60.621 61.300 0.013 0.000 1.135 94 I CB 2.039 40.065 38.000 0.043 0.000 1.288 94 I HN 0.645 nan 8.210 nan 0.000 0.448 95 G N 5.790 114.645 108.800 0.091 0.000 2.415 95 G HA2 0.459 4.419 3.960 -0.000 0.000 0.269 95 G HA3 0.459 4.419 3.960 -0.000 0.000 0.269 95 G C -1.179 173.853 174.900 0.220 0.000 1.209 95 G CA -0.029 45.115 45.100 0.073 0.000 0.835 95 G HN 0.650 nan 8.290 nan 0.000 0.534 96 Y N -0.207 120.133 120.300 0.067 0.000 2.571 96 Y HA 0.653 5.203 4.550 -0.000 0.000 0.341 96 Y C -0.530 175.392 175.900 0.036 0.000 1.076 96 Y CA -1.845 56.301 58.100 0.078 0.000 1.029 96 Y CB 1.120 39.587 38.460 0.012 0.000 1.308 96 Y HN 0.716 nan 8.280 nan 0.000 0.461 97 V N 0.191 120.181 119.914 0.126 0.000 2.617 97 V HA 0.456 4.575 4.120 -0.000 0.000 0.298 97 V C 1.252 177.478 176.094 0.221 0.000 1.048 97 V CA 0.187 62.522 62.300 0.058 0.000 0.964 97 V CB 1.170 33.023 31.823 0.051 0.000 1.004 97 V HN 1.175 nan 8.190 nan 0.000 0.466 98 S N 3.024 118.816 115.700 0.152 0.000 2.365 98 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 98 S C 2.070 176.775 174.600 0.175 0.000 1.039 98 S CA 2.717 61.042 58.200 0.208 0.000 1.033 98 S CB -0.725 62.562 63.200 0.145 0.000 0.887 98 S HN 1.623 nan 8.310 nan 0.000 0.447 99 S N 1.581 117.383 115.700 0.169 0.000 2.419 99 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 99 S C 1.815 176.509 174.600 0.156 0.000 1.019 99 S CA 1.375 59.704 58.200 0.216 0.000 0.982 99 S CB -0.948 62.289 63.200 0.062 0.000 0.789 99 S HN 0.614 nan 8.310 nan 0.000 0.490 100 L N 0.541 121.801 121.223 0.061 0.000 2.362 100 L HA 0.057 4.397 4.340 -0.000 0.000 0.219 100 L C 2.242 179.006 176.870 -0.177 0.000 1.134 100 L CA 0.642 55.465 54.840 -0.027 0.000 0.807 100 L CB -0.645 41.409 42.059 -0.007 0.000 0.927 100 L HN 0.346 nan 8.230 nan 0.000 0.447 101 L N -1.390 119.644 121.223 -0.314 0.000 2.275 101 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 101 L C 1.628 178.128 176.870 -0.617 0.000 1.119 101 L CA 1.070 55.573 54.840 -0.561 0.000 0.790 101 L CB -0.380 41.235 42.059 -0.739 0.000 0.919 101 L HN 0.286 nan 8.230 nan 0.000 0.443 102 Y N -0.785 119.451 120.300 -0.106 0.000 2.457 102 Y HA 0.275 4.825 4.550 -0.000 0.000 0.263 102 Y C 1.546 177.372 175.900 -0.122 0.000 1.164 102 Y CA -0.120 57.915 58.100 -0.108 0.000 1.274 102 Y CB -0.197 38.202 38.460 -0.101 0.000 1.097 102 Y HN -0.008 nan 8.280 nan 0.000 0.523 103 G N -0.419 108.351 108.800 -0.049 0.000 3.019 103 G HA2 0.323 4.283 3.960 -0.000 0.000 0.152 103 G HA3 0.323 4.283 3.960 -0.000 0.000 0.152 103 G C 0.433 175.238 174.900 -0.158 0.000 1.320 103 G CA -0.543 44.500 45.100 -0.094 0.000 1.013 103 G HN 0.126 nan 8.290 nan 0.000 0.593 104 L N 0.324 121.448 121.223 -0.164 0.000 2.607 104 L HA 0.222 4.562 4.340 -0.000 0.000 0.228 104 L C 2.360 179.154 176.870 -0.127 0.000 1.123 104 L CA -0.118 54.625 54.840 -0.161 0.000 0.890 104 L CB 0.070 42.050 42.059 -0.131 0.000 1.103 104 L HN 0.304 nan 8.230 nan 0.000 0.468 105 L N 1.646 122.755 121.223 -0.191 0.000 2.017 105 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 105 L C -0.469 176.235 176.870 -0.276 0.000 1.073 105 L CA 2.160 56.811 54.840 -0.315 0.000 0.745 105 L CB -1.336 40.450 42.059 -0.455 0.000 0.894 105 L HN 0.054 nan 8.230 nan 0.000 0.432 106 P HA -0.200 nan 4.420 nan 0.000 0.216 106 P C 1.353 178.606 177.300 -0.078 0.000 1.150 106 P CA 1.691 64.678 63.100 -0.188 0.000 0.843 106 P CB -0.016 31.564 31.700 -0.199 0.000 0.787 107 E N -0.930 119.230 120.200 -0.067 0.000 2.110 107 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 107 E C 1.986 178.632 176.600 0.078 0.000 0.988 107 E CA 0.831 57.241 56.400 0.016 0.000 0.804 107 E CB -0.497 29.213 29.700 0.017 0.000 0.745 107 E HN 0.244 nan 8.360 nan 0.000 0.458 108 I N 0.870 121.444 120.570 0.007 0.000 2.179 108 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 108 I C 2.055 178.201 176.117 0.048 0.000 1.088 108 I CA 0.625 61.934 61.300 0.016 0.000 1.357 108 I CB -0.126 37.830 38.000 -0.073 0.000 1.051 108 I HN 0.155 nan 8.210 nan 0.000 0.409 109 I N -0.063 120.492 120.570 -0.026 0.000 2.252 109 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 109 I C 2.529 178.707 176.117 0.102 0.000 1.102 109 I CA 1.748 63.042 61.300 -0.009 0.000 1.385 109 I CB -1.499 36.434 38.000 -0.112 0.000 1.064 109 I HN 0.264 nan 8.210 nan 0.000 0.414 110 Y N 1.486 121.780 120.300 -0.010 0.000 2.165 110 Y HA -0.272 4.277 4.550 -0.000 0.000 0.286 110 Y C 2.574 178.501 175.900 0.045 0.000 1.155 110 Y CA 1.626 59.732 58.100 0.010 0.000 1.164 110 Y CB -0.248 38.205 38.460 -0.013 0.000 0.978 110 Y HN 0.071 nan 8.280 nan 0.000 0.513 111 L N -0.472 120.875 121.223 0.206 0.000 2.046 111 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 111 L C 2.226 179.129 176.870 0.055 0.000 1.077 111 L CA 1.843 56.754 54.840 0.119 0.000 0.747 111 L CB -1.203 40.943 42.059 0.144 0.000 0.896 111 L HN 0.370 nan 8.230 nan 0.000 0.432 112 F N 0.118 120.050 119.950 -0.029 0.000 2.134 112 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 112 F C 2.594 178.353 175.800 -0.069 0.000 1.097 112 F CA 1.608 59.590 58.000 -0.032 0.000 1.264 112 F CB -0.144 38.850 39.000 -0.011 0.000 1.001 112 F HN -0.014 nan 8.300 nan 0.000 0.479 113 R N -0.110 120.475 120.500 0.142 0.000 2.096 113 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 113 R C 2.281 178.486 176.300 -0.157 0.000 1.127 113 R CA 1.824 57.921 56.100 -0.005 0.000 0.968 113 R CB -0.445 29.810 30.300 -0.074 0.000 0.861 113 R HN 0.475 nan 8.270 nan 0.000 0.440 114 Q N 0.175 119.831 119.800 -0.241 0.000 2.084 114 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 114 Q C 2.049 177.952 176.000 -0.163 0.000 0.978 114 Q CA 1.404 57.073 55.803 -0.224 0.000 0.844 114 Q CB 0.034 28.642 28.738 -0.216 0.000 0.898 114 Q HN 0.456 nan 8.270 nan 0.000 0.426 115 Q N -0.056 119.634 119.800 -0.183 0.000 2.311 115 Q HA 0.001 4.340 4.340 -0.000 0.000 0.203 115 Q C 0.130 175.981 176.000 -0.248 0.000 0.954 115 Q CA 0.539 56.223 55.803 -0.199 0.000 0.885 115 Q CB 0.416 29.024 28.738 -0.216 0.000 0.963 115 Q HN 0.282 nan 8.270 nan 0.000 0.471 116 N N 0.436 118.951 118.700 -0.309 0.000 2.765 116 N HA 0.129 4.868 4.740 -0.000 0.000 0.277 116 N C -2.355 173.078 175.510 -0.127 0.000 1.750 116 N CA -0.792 52.090 53.050 -0.280 0.000 0.827 116 N CB 1.312 39.466 38.487 -0.555 0.000 1.200 116 N HN 0.093 nan 8.380 nan 0.000 0.494 117 P HA -0.126 nan 4.420 nan 0.000 0.226 117 P C 1.227 178.526 177.300 -0.002 0.000 1.153 117 P CA 1.071 64.145 63.100 -0.043 0.000 0.777 117 P CB 0.445 32.114 31.700 -0.051 0.000 0.794 118 E N 0.762 120.962 120.200 -0.001 0.000 2.208 118 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 118 E C 0.755 177.396 176.600 0.068 0.000 0.988 118 E CA 0.313 56.728 56.400 0.026 0.000 0.828 118 E CB -0.736 28.972 29.700 0.015 0.000 0.763 118 E HN 0.306 nan 8.360 nan 0.000 0.478 119 I N 2.869 123.493 120.570 0.090 0.000 2.396 119 I HA 0.053 4.223 4.170 -0.000 0.000 0.289 119 I C 0.176 176.392 176.117 0.165 0.000 1.056 119 I CA -0.640 60.753 61.300 0.156 0.000 1.365 119 I CB 0.316 38.467 38.000 0.253 0.000 1.407 119 I HN 0.050 nan 8.210 nan 0.000 0.509 120 H N 7.730 126.836 119.070 0.061 0.000 2.690 120 H HA 0.446 5.002 4.556 -0.000 0.000 0.314 120 H C -0.746 174.596 175.328 0.023 0.000 1.069 120 H CA -0.082 55.987 56.048 0.036 0.000 1.436 120 H CB 0.589 30.363 29.762 0.021 0.000 1.462 120 H HN 0.422 nan 8.280 nan 0.000 0.511 121 I N 5.123 125.404 120.570 -0.480 0.000 2.377 121 I HA 0.217 4.387 4.170 -0.000 0.000 0.293 121 I C -0.233 175.563 176.117 -0.535 0.000 0.987 121 I CA -0.633 60.426 61.300 -0.401 0.000 1.185 121 I CB 1.643 39.518 38.000 -0.208 0.000 1.341 121 I HN 0.623 nan 8.210 nan 0.000 0.455 122 E N 6.964 126.955 120.200 -0.348 0.000 2.155 122 E HA 0.429 4.779 4.350 -0.000 0.000 0.264 122 E C -1.112 175.439 176.600 -0.081 0.000 0.886 122 E CA -0.615 55.672 56.400 -0.187 0.000 0.752 122 E CB 2.219 31.862 29.700 -0.094 0.000 1.133 122 E HN 0.437 nan 8.360 nan 0.000 0.414 123 L N 5.080 126.288 121.223 -0.026 0.000 2.278 123 L HA 0.428 4.768 4.340 -0.000 0.000 0.287 123 L C -0.242 176.760 176.870 0.220 0.000 1.072 123 L CA -0.250 54.648 54.840 0.096 0.000 0.819 123 L CB 0.297 42.356 42.059 0.000 0.000 1.176 123 L HN 0.424 nan 8.230 nan 0.000 0.435 124 I N 3.040 123.737 120.570 0.211 0.000 2.418 124 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 124 I C 0.160 176.120 176.117 -0.262 0.000 1.008 124 I CA -0.536 60.780 61.300 0.028 0.000 1.104 124 I CB 2.110 40.103 38.000 -0.012 0.000 1.264 124 I HN 0.563 nan 8.210 nan 0.000 0.438 125 E N 5.417 125.382 120.200 -0.391 0.000 2.328 125 E HA 0.195 4.544 4.350 -0.000 0.000 0.265 125 E C -1.324 175.062 176.600 -0.357 0.000 1.057 125 E CA 0.090 56.098 56.400 -0.654 0.000 0.916 125 E CB 0.685 30.186 29.700 -0.332 0.000 0.993 125 E HN 0.596 nan 8.360 nan 0.000 0.446 126 C N 4.331 123.417 119.300 -0.358 0.000 2.871 126 C HA 0.583 5.043 4.460 -0.000 0.000 0.378 126 C C 0.377 175.298 174.990 -0.114 0.000 1.052 126 C CA -0.332 58.583 59.018 -0.171 0.000 1.250 126 C CB 0.329 27.996 27.740 -0.123 0.000 1.689 126 C HN 0.899 nan 8.230 nan 0.000 0.506 127 G N 3.590 112.354 108.800 -0.060 0.000 2.569 127 G HA2 0.397 4.357 3.960 -0.000 0.000 0.249 127 G HA3 0.397 4.357 3.960 -0.000 0.000 0.249 127 G C 0.943 175.838 174.900 -0.008 0.000 1.216 127 G CA 0.511 45.600 45.100 -0.019 0.000 0.845 127 G HN 0.882 nan 8.290 nan 0.000 0.568 128 T N 0.631 115.191 114.554 0.010 0.000 2.720 128 T HA -0.180 4.169 4.350 -0.000 0.000 0.268 128 T C 2.360 177.062 174.700 0.004 0.000 1.037 128 T CA 1.746 63.852 62.100 0.009 0.000 1.144 128 T CB -0.117 68.761 68.868 0.017 0.000 0.864 128 T HN 0.492 nan 8.240 nan 0.000 0.444 129 K N 1.525 121.931 120.400 0.010 0.000 2.001 129 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 129 K C 1.877 178.477 176.600 -0.001 0.000 1.048 129 K CA 1.483 57.775 56.287 0.008 0.000 0.932 129 K CB -0.652 31.858 32.500 0.016 0.000 0.715 129 K HN 0.100 nan 8.250 nan 0.000 0.437 130 D N 0.558 120.956 120.400 -0.004 0.000 2.265 130 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 130 D C 1.776 178.065 176.300 -0.019 0.000 0.977 130 D CA 0.905 54.898 54.000 -0.011 0.000 0.871 130 D CB 0.028 40.818 40.800 -0.016 0.000 0.925 130 D HN 0.431 nan 8.370 nan 0.000 0.485 131 Q N -0.260 119.527 119.800 -0.021 0.000 2.224 131 Q HA -0.093 4.247 4.340 -0.000 0.000 0.203 131 Q C 2.066 178.051 176.000 -0.026 0.000 0.970 131 Q CA 0.414 56.200 55.803 -0.028 0.000 0.865 131 Q CB 0.225 28.945 28.738 -0.029 0.000 0.922 131 Q HN 0.278 nan 8.270 nan 0.000 0.445 132 I N 1.184 121.742 120.570 -0.019 0.000 2.113 132 I HA -0.280 3.890 4.170 -0.000 0.000 0.238 132 I C 1.835 177.942 176.117 -0.016 0.000 1.070 132 I CA 1.374 62.664 61.300 -0.018 0.000 1.332 132 I CB -1.236 36.758 38.000 -0.011 0.000 1.044 132 I HN 0.268 nan 8.210 nan 0.000 0.402 133 N N 0.997 119.689 118.700 -0.013 0.000 2.166 133 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 133 N C 1.884 177.386 175.510 -0.014 0.000 1.019 133 N CA 1.508 54.552 53.050 -0.011 0.000 0.856 133 N CB -0.177 38.305 38.487 -0.008 0.000 0.993 133 N HN 0.368 nan 8.380 nan 0.000 0.426 134 A N 1.054 123.863 122.820 -0.018 0.000 1.902 134 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 134 A C 2.400 179.971 177.584 -0.022 0.000 1.181 134 A CA 0.939 52.964 52.037 -0.021 0.000 0.623 134 A CB -0.692 18.291 19.000 -0.027 0.000 0.818 134 A HN 0.221 nan 8.150 nan 0.000 0.443 135 L N -0.864 120.344 121.223 -0.026 0.000 2.056 135 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 135 L C 2.579 179.438 176.870 -0.019 0.000 1.078 135 L CA 1.631 56.455 54.840 -0.027 0.000 0.749 135 L CB -0.354 41.684 42.059 -0.035 0.000 0.901 135 L HN 0.329 nan 8.230 nan 0.000 0.433 136 K N -0.228 120.162 120.400 -0.017 0.000 2.097 136 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 136 K C 1.870 178.465 176.600 -0.009 0.000 1.049 136 K CA 1.301 57.581 56.287 -0.013 0.000 0.933 136 K CB -0.057 32.437 32.500 -0.011 0.000 0.717 136 K HN 0.405 nan 8.250 nan 0.000 0.442 137 Q N -0.832 118.964 119.800 -0.008 0.000 2.360 137 Q HA 0.095 4.435 4.340 -0.000 0.000 0.202 137 Q C 0.708 176.707 176.000 -0.002 0.000 0.915 137 Q CA 0.377 56.177 55.803 -0.005 0.000 0.943 137 Q CB 0.940 29.675 28.738 -0.005 0.000 1.064 137 Q HN 0.481 nan 8.270 nan 0.000 0.511 138 G N 1.435 110.233 108.800 -0.003 0.000 2.148 138 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.254 138 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.254 138 G C 0.760 175.658 174.900 -0.004 0.000 0.981 138 G CA 0.721 45.822 45.100 0.001 0.000 0.670 138 G HN 0.333 nan 8.290 nan 0.000 0.528 139 K N -0.370 120.024 120.400 -0.010 0.000 2.296 139 K HA 0.291 4.611 4.320 -0.000 0.000 0.200 139 K C 1.443 178.029 176.600 -0.023 0.000 1.048 139 K CA 1.315 57.595 56.287 -0.012 0.000 0.966 139 K CB 0.140 32.633 32.500 -0.012 0.000 0.754 139 K HN 0.822 nan 8.250 nan 0.000 0.466 140 I N -3.517 117.034 120.570 -0.032 0.000 3.074 140 I HA 0.317 4.487 4.170 -0.000 0.000 0.310 140 I C -0.643 175.437 176.117 -0.062 0.000 1.153 140 I CA -0.902 60.367 61.300 -0.052 0.000 0.993 140 I CB 2.313 40.282 38.000 -0.051 0.000 1.237 140 I HN -0.270 nan 8.210 nan 0.000 0.443 141 D N 2.384 122.717 120.400 -0.111 0.000 2.514 141 D HA 0.344 4.983 4.640 -0.000 0.000 0.249 141 D C 0.158 176.385 176.300 -0.121 0.000 1.036 141 D CA 0.904 54.831 54.000 -0.121 0.000 0.911 141 D CB 1.093 41.696 40.800 -0.329 0.000 1.145 141 D HN 0.355 nan 8.370 nan 0.000 0.495 142 L N 0.211 121.328 121.223 -0.177 0.000 2.381 142 L HA 0.671 5.011 4.340 -0.000 0.000 0.268 142 L C -0.022 176.732 176.870 -0.193 0.000 0.997 142 L CA -0.956 53.753 54.840 -0.218 0.000 0.818 142 L CB 2.702 44.602 42.059 -0.266 0.000 1.310 142 L HN -0.155 nan 8.230 nan 0.000 0.416 143 G N 1.662 110.297 108.800 -0.274 0.000 2.730 143 G HA2 0.614 4.574 3.960 -0.000 0.000 0.291 143 G HA3 0.614 4.574 3.960 -0.000 0.000 0.291 143 G C -1.377 173.379 174.900 -0.240 0.000 1.456 143 G CA -0.228 44.777 45.100 -0.158 0.000 0.996 143 G HN 0.253 nan 8.290 nan 0.000 0.528 144 F N 2.429 122.387 119.950 0.013 0.000 2.371 144 F HA 0.619 5.146 4.527 -0.000 0.000 0.363 144 F C 1.010 176.830 175.800 0.033 0.000 1.122 144 F CA -0.030 57.988 58.000 0.030 0.000 1.129 144 F CB 2.039 41.068 39.000 0.048 0.000 1.173 144 F HN 0.574 nan 8.300 nan 0.000 0.489 145 G N 2.432 111.321 108.800 0.149 0.000 2.818 145 G HA2 0.626 4.586 3.960 -0.000 0.000 0.286 145 G HA3 0.626 4.586 3.960 -0.000 0.000 0.286 145 G C -0.189 174.751 174.900 0.067 0.000 1.364 145 G CA -0.880 44.270 45.100 0.084 0.000 0.938 145 G HN 0.533 nan 8.290 nan 0.000 0.490 146 R N -1.043 119.471 120.500 0.023 0.000 2.616 146 R HA 0.312 4.652 4.340 -0.000 0.000 0.427 146 R C -0.948 175.294 176.300 -0.096 0.000 1.030 146 R CA -0.199 55.889 56.100 -0.020 0.000 1.133 146 R CB 0.523 30.802 30.300 -0.036 0.000 1.444 146 R HN 0.198 nan 8.270 nan 0.000 0.578 147 L N 0.454 121.645 121.223 -0.053 0.000 2.388 147 L HA 0.347 4.686 4.340 -0.000 0.000 0.264 147 L C -0.117 176.746 176.870 -0.011 0.000 0.998 147 L CA -0.575 54.229 54.840 -0.059 0.000 0.817 147 L CB 2.171 44.222 42.059 -0.012 0.000 1.338 147 L HN -0.165 nan 8.230 nan 0.000 0.414 148 K N 3.478 123.885 120.400 0.012 0.000 2.278 148 K HA 0.354 4.673 4.320 -0.000 0.000 0.237 148 K C -0.841 175.775 176.600 0.027 0.000 1.229 148 K CA 0.021 56.322 56.287 0.024 0.000 1.155 148 K CB -0.342 32.182 32.500 0.040 0.000 1.590 148 K HN 0.473 nan 8.250 nan 0.000 0.290 149 I N 4.224 124.804 120.570 0.017 0.000 2.282 149 I HA 0.037 4.207 4.170 -0.000 0.000 0.290 149 I C 0.603 176.724 176.117 0.008 0.000 1.090 149 I CA -0.619 60.691 61.300 0.016 0.000 1.231 149 I CB 0.795 38.803 38.000 0.014 0.000 1.434 149 I HN 0.438 nan 8.210 nan 0.000 0.487 150 T N 1.457 116.017 114.554 0.010 0.000 2.913 150 T HA 0.357 4.707 4.350 -0.000 0.000 0.287 150 T C -0.452 174.249 174.700 0.002 0.000 1.008 150 T CA -0.651 61.452 62.100 0.005 0.000 1.067 150 T CB 2.347 71.220 68.868 0.008 0.000 0.996 150 T HN 0.538 nan 8.240 nan 0.000 0.513 151 D N 2.021 122.420 120.400 -0.002 0.000 2.937 151 D HA 0.252 4.892 4.640 -0.000 0.000 0.215 151 D C -2.319 173.977 176.300 -0.006 0.000 1.274 151 D CA -1.698 52.300 54.000 -0.004 0.000 0.869 151 D CB 2.484 43.280 40.800 -0.006 0.000 1.675 151 D HN 0.191 nan 8.370 nan 0.000 0.538 152 P HA -0.061 nan 4.420 nan 0.000 0.217 152 P C 0.923 178.218 177.300 -0.008 0.000 1.148 152 P CA 1.077 64.175 63.100 -0.004 0.000 0.828 152 P CB 0.247 31.946 31.700 -0.002 0.000 0.783 153 A N -1.632 121.181 122.820 -0.011 0.000 2.208 153 A HA 0.066 4.386 4.320 -0.000 0.000 0.209 153 A C 0.871 178.441 177.584 -0.023 0.000 1.161 153 A CA 0.627 52.654 52.037 -0.016 0.000 0.782 153 A CB -0.444 18.548 19.000 -0.014 0.000 0.816 153 A HN 0.041 nan 8.150 nan 0.000 0.477 154 I N -0.327 120.230 120.570 -0.022 0.000 2.433 154 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 154 I C 0.113 176.213 176.117 -0.027 0.000 1.001 154 I CA -0.590 60.693 61.300 -0.028 0.000 1.119 154 I CB 1.525 39.509 38.000 -0.027 0.000 1.289 154 I HN 0.198 nan 8.210 nan 0.000 0.438 155 R N 5.068 125.547 120.500 -0.035 0.000 2.294 155 R HA 0.462 4.802 4.340 -0.000 0.000 0.319 155 R C -0.442 175.835 176.300 -0.039 0.000 0.984 155 R CA -0.635 55.447 56.100 -0.031 0.000 0.861 155 R CB 1.138 31.419 30.300 -0.032 0.000 1.104 155 R HN 0.606 nan 8.270 nan 0.000 0.451 156 R N 4.860 125.343 120.500 -0.029 0.000 2.294 156 R HA 0.357 4.697 4.340 -0.000 0.000 0.319 156 R C -0.888 175.398 176.300 -0.023 0.000 0.984 156 R CA -0.389 55.693 56.100 -0.030 0.000 0.861 156 R CB 0.802 31.093 30.300 -0.016 0.000 1.104 156 R HN 0.575 nan 8.270 nan 0.000 0.451 157 I N 5.379 125.930 120.570 -0.032 0.000 2.390 157 I HA 0.212 4.382 4.170 -0.000 0.000 0.283 157 I C -0.524 175.599 176.117 0.010 0.000 1.016 157 I CA -0.957 60.334 61.300 -0.016 0.000 1.151 157 I CB 1.898 39.878 38.000 -0.033 0.000 1.293 157 I HN 0.290 nan 8.210 nan 0.000 0.458 158 V N 7.274 127.207 119.914 0.031 0.000 2.427 158 V HA 0.157 4.277 4.120 -0.000 0.000 0.268 158 V C 1.030 177.187 176.094 0.107 0.000 1.046 158 V CA -0.072 62.265 62.300 0.062 0.000 0.970 158 V CB 0.915 32.766 31.823 0.048 0.000 1.001 158 V HN 0.703 nan 8.190 nan 0.000 0.476 159 L N 3.497 124.823 121.223 0.173 0.000 2.200 159 L HA 0.316 4.656 4.340 -0.000 0.000 0.200 159 L C 0.968 178.125 176.870 0.479 0.000 1.072 159 L CA 0.680 55.688 54.840 0.280 0.000 0.787 159 L CB 0.075 42.313 42.059 0.298 0.000 0.957 159 L HN 0.683 nan 8.230 nan 0.000 0.459 160 H N 0.015 119.233 119.070 0.245 0.000 3.038 160 H HA 0.221 4.777 4.556 -0.000 0.000 0.362 160 H C -1.391 173.987 175.328 0.084 0.000 1.167 160 H CA -0.698 55.446 56.048 0.159 0.000 1.197 160 H CB 2.361 32.186 29.762 0.105 0.000 1.840 160 H HN -0.150 nan 8.280 nan 0.000 0.540 161 K N 4.014 124.144 120.400 -0.449 0.000 2.299 161 K HA 0.138 4.458 4.320 -0.000 0.000 0.268 161 K C -0.700 175.651 176.600 -0.415 0.000 1.075 161 K CA -0.342 55.745 56.287 -0.335 0.000 0.936 161 K CB 0.741 33.027 32.500 -0.356 0.000 1.228 161 K HN 0.601 nan 8.250 nan 0.000 0.454 162 E N 3.800 123.935 120.200 -0.108 0.000 2.227 162 E HA 0.027 4.376 4.350 -0.000 0.000 0.282 162 E C -0.532 176.210 176.600 0.236 0.000 1.015 162 E CA -0.610 55.817 56.400 0.045 0.000 0.823 162 E CB 0.964 30.737 29.700 0.122 0.000 1.081 162 E HN 0.581 nan 8.360 nan 0.000 0.396 163 Q N 4.066 123.980 119.800 0.189 0.000 2.354 163 Q HA 0.259 4.599 4.340 -0.000 0.000 0.244 163 Q C -0.754 175.214 176.000 -0.055 0.000 0.969 163 Q CA -0.357 55.397 55.803 -0.081 0.000 0.885 163 Q CB 0.954 29.604 28.738 -0.146 0.000 1.241 163 Q HN 0.472 nan 8.270 nan 0.000 0.461 164 L N 1.392 122.534 121.223 -0.134 0.000 2.360 164 L HA 0.545 4.885 4.340 -0.000 0.000 0.271 164 L C -0.047 176.813 176.870 -0.016 0.000 1.057 164 L CA -0.962 53.880 54.840 0.004 0.000 0.803 164 L CB 1.388 43.471 42.059 0.040 0.000 1.207 164 L HN 0.631 nan 8.230 nan 0.000 0.445 165 K N 2.332 122.772 120.400 0.067 0.000 2.426 165 K HA 0.474 4.793 4.320 -0.000 0.000 0.251 165 K C -1.307 175.353 176.600 0.100 0.000 0.941 165 K CA -0.875 55.460 56.287 0.081 0.000 0.808 165 K CB 2.766 35.363 32.500 0.162 0.000 1.265 165 K HN 0.262 nan 8.250 nan 0.000 0.432 166 L N 2.052 123.294 121.223 0.031 0.000 2.261 166 L HA 0.377 4.717 4.340 -0.000 0.000 0.289 166 L C -0.414 176.438 176.870 -0.030 0.000 1.059 166 L CA -0.094 54.743 54.840 -0.005 0.000 0.816 166 L CB 0.731 42.723 42.059 -0.112 0.000 1.191 166 L HN 0.740 nan 8.230 nan 0.000 0.431 167 A N 7.444 130.245 122.820 -0.032 0.000 2.354 167 A HA 0.603 4.923 4.320 -0.000 0.000 0.281 167 A C -0.217 177.276 177.584 -0.151 0.000 1.174 167 A CA -0.323 51.566 52.037 -0.247 0.000 0.828 167 A CB -0.353 18.536 19.000 -0.184 0.000 1.099 167 A HN 0.837 nan 8.150 nan 0.000 0.516 168 I N -0.466 119.996 120.570 -0.181 0.000 2.934 168 I HA 0.443 4.613 4.170 -0.000 0.000 0.306 168 I C -0.067 176.032 176.117 -0.030 0.000 1.110 168 I CA -0.970 60.334 61.300 0.006 0.000 1.019 168 I CB 1.731 39.837 38.000 0.176 0.000 1.227 168 I HN 0.689 nan 8.210 nan 0.000 0.434 169 H N 4.284 123.340 119.070 -0.023 0.000 2.848 169 H HA 0.104 4.660 4.556 -0.000 0.000 0.341 169 H C 0.582 175.896 175.328 -0.023 0.000 1.060 169 H CA 0.567 56.578 56.048 -0.060 0.000 1.444 169 H CB 1.630 31.352 29.762 -0.067 0.000 1.446 169 H HN 0.845 nan 8.280 nan 0.000 0.583 170 K N 3.810 124.006 120.400 -0.341 0.000 2.442 170 K HA -0.138 4.182 4.320 -0.000 0.000 0.198 170 K C 0.345 176.980 176.600 0.058 0.000 1.044 170 K CA 1.523 57.703 56.287 -0.178 0.000 0.948 170 K CB -0.055 32.241 32.500 -0.340 0.000 0.762 170 K HN 0.698 nan 8.250 nan 0.000 0.472 171 H N -1.137 118.122 119.070 0.315 0.000 2.586 171 H HA 0.099 4.655 4.556 -0.000 0.000 0.273 171 H C -0.431 175.003 175.328 0.176 0.000 0.997 171 H CA -0.665 55.514 56.048 0.218 0.000 1.177 171 H CB 0.278 30.160 29.762 0.200 0.000 1.471 171 H HN 0.177 nan 8.280 nan 0.000 0.538 172 H N 1.551 120.733 119.070 0.188 0.000 2.800 172 H HA 0.035 4.591 4.556 -0.000 0.000 0.291 172 H C -0.176 175.166 175.328 0.024 0.000 1.076 172 H CA -0.412 55.651 56.048 0.025 0.000 1.452 172 H CB -0.380 29.446 29.762 0.107 0.000 1.461 172 H HN 0.288 nan 8.280 nan 0.000 0.488 173 H N 4.947 123.818 119.070 -0.331 0.000 2.591 173 H HA -0.127 4.429 4.556 -0.000 0.000 0.325 173 H C -1.714 173.474 175.328 -0.233 0.000 1.096 173 H CA 0.663 56.417 56.048 -0.490 0.000 1.108 173 H CB -0.808 28.235 29.762 -1.197 0.000 1.590 173 H HN 0.726 nan 8.280 nan 0.000 0.399 174 P HA -0.166 nan 4.420 nan 0.000 0.217 174 P C 1.331 178.646 177.300 0.025 0.000 1.148 174 P CA 1.271 64.397 63.100 0.044 0.000 0.828 174 P CB 0.435 32.158 31.700 0.038 0.000 0.783 175 N N -0.499 118.193 118.700 -0.014 0.000 2.368 175 N HA -0.021 4.719 4.740 -0.000 0.000 0.178 175 N C 1.991 177.476 175.510 -0.043 0.000 1.021 175 N CA 0.778 53.817 53.050 -0.019 0.000 0.875 175 N CB -0.407 38.065 38.487 -0.026 0.000 1.020 175 N HN 0.301 nan 8.380 nan 0.000 0.433 176 Q N -0.370 119.341 119.800 -0.150 0.000 2.172 176 Q HA 0.034 4.374 4.340 -0.000 0.000 0.200 176 Q C -0.345 175.637 176.000 -0.031 0.000 0.964 176 Q CA 0.782 56.441 55.803 -0.240 0.000 0.855 176 Q CB 0.137 28.494 28.738 -0.636 0.000 0.918 176 Q HN 0.172 nan 8.270 nan 0.000 0.444 177 F N 0.590 120.538 119.950 -0.003 0.000 2.293 177 F HA 0.441 4.968 4.527 -0.000 0.000 0.370 177 F C 0.139 175.950 175.800 0.019 0.000 1.090 177 F CA -1.973 56.032 58.000 0.007 0.000 1.133 177 F CB 0.145 39.161 39.000 0.028 0.000 1.360 177 F HN -0.136 nan 8.300 nan 0.000 0.489 178 A N 1.732 124.667 122.820 0.192 0.000 2.425 178 A HA 0.561 4.881 4.320 -0.000 0.000 0.249 178 A C 1.353 178.991 177.584 0.089 0.000 1.084 178 A CA 0.267 52.370 52.037 0.111 0.000 0.781 178 A CB 0.381 19.427 19.000 0.077 0.000 1.019 178 A HN 0.895 nan 8.150 nan 0.000 0.490 179 A N 1.494 124.356 122.820 0.071 0.000 2.019 179 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 179 A C 2.108 179.711 177.584 0.032 0.000 1.164 179 A CA 2.250 54.318 52.037 0.053 0.000 0.644 179 A CB -1.170 17.859 19.000 0.049 0.000 0.805 179 A HN 1.388 nan 8.150 nan 0.000 0.449 180 T N -3.615 110.956 114.554 0.028 0.000 3.007 180 T HA 0.392 4.742 4.350 -0.000 0.000 0.270 180 T C 0.995 175.688 174.700 -0.011 0.000 1.107 180 T CA 1.097 63.204 62.100 0.012 0.000 1.118 180 T CB -0.356 68.523 68.868 0.017 0.000 0.889 180 T HN 1.795 nan 8.240 nan 0.000 0.506 181 G N -0.047 108.746 108.800 -0.012 0.000 2.334 181 G HA2 0.364 4.324 3.960 -0.000 0.000 0.566 181 G HA3 0.364 4.324 3.960 -0.000 0.000 0.566 181 G C -1.110 173.753 174.900 -0.063 0.000 1.413 181 G CA -0.600 44.463 45.100 -0.061 0.000 0.993 181 G HN 1.118 nan 8.290 nan 0.000 0.642 182 V N -2.058 117.780 119.914 -0.127 0.000 2.914 182 V HA 0.898 5.018 4.120 -0.000 0.000 0.314 182 V C -0.012 175.957 176.094 -0.208 0.000 1.084 182 V CA -1.295 60.943 62.300 -0.103 0.000 0.963 182 V CB 1.686 33.413 31.823 -0.160 0.000 1.025 182 V HN 0.980 nan 8.190 nan 0.000 0.432 183 H N 1.296 120.333 119.070 -0.055 0.000 2.482 183 H HA 0.555 5.111 4.556 -0.000 0.000 0.344 183 H C 0.932 176.203 175.328 -0.094 0.000 1.151 183 H CA -0.321 55.680 56.048 -0.078 0.000 1.300 183 H CB 1.683 31.415 29.762 -0.050 0.000 1.494 183 H HN 0.638 nan 8.280 nan 0.000 0.542 184 L N 0.691 121.888 121.223 -0.042 0.000 2.191 184 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 184 L C 2.188 179.104 176.870 0.076 0.000 1.103 184 L CA 1.396 56.147 54.840 -0.148 0.000 0.769 184 L CB -0.454 41.255 42.059 -0.583 0.000 0.908 184 L HN 0.683 nan 8.230 nan 0.000 0.438 185 S N -0.705 115.044 115.700 0.081 0.000 2.419 185 S HA -0.251 4.218 4.470 -0.000 0.000 0.235 185 S C 1.779 176.450 174.600 0.118 0.000 1.019 185 S CA 0.992 59.254 58.200 0.102 0.000 0.982 185 S CB -0.340 62.886 63.200 0.044 0.000 0.789 185 S HN 0.540 nan 8.310 nan 0.000 0.490 186 Q N 0.804 120.681 119.800 0.129 0.000 2.311 186 Q HA 0.204 4.544 4.340 -0.000 0.000 0.203 186 Q C 1.874 178.005 176.000 0.217 0.000 0.954 186 Q CA 1.170 57.069 55.803 0.161 0.000 0.885 186 Q CB -0.335 28.520 28.738 0.196 0.000 0.963 186 Q HN 0.950 nan 8.270 nan 0.000 0.471 187 I N -2.483 118.196 120.570 0.182 0.000 3.927 187 I HA 0.167 4.336 4.170 -0.000 0.000 0.332 187 I C 1.449 177.675 176.117 0.181 0.000 1.485 187 I CA -0.193 61.223 61.300 0.193 0.000 1.131 187 I CB -0.042 37.988 38.000 0.049 0.000 1.092 187 I HN 0.022 nan 8.210 nan 0.000 0.410 188 I N -1.093 119.574 120.570 0.161 0.000 2.454 188 I HA -0.084 4.086 4.170 -0.000 0.000 0.254 188 I C 0.935 177.055 176.117 0.005 0.000 1.156 188 I CA 1.418 62.750 61.300 0.054 0.000 1.433 188 I CB -0.476 37.566 38.000 0.070 0.000 1.082 188 I HN 0.064 nan 8.210 nan 0.000 0.432 189 D N 1.300 121.734 120.400 0.056 0.000 2.358 189 D HA 0.126 4.766 4.640 -0.000 0.000 0.224 189 D C 0.116 176.474 176.300 0.097 0.000 1.123 189 D CA 0.249 54.279 54.000 0.051 0.000 0.833 189 D CB 0.127 40.954 40.800 0.045 0.000 0.946 189 D HN 0.440 nan 8.370 nan 0.000 0.505 190 E N 1.799 122.077 120.200 0.130 0.000 2.227 190 E HA 0.228 4.578 4.350 -0.000 0.000 0.282 190 E C -2.273 174.386 176.600 0.097 0.000 1.015 190 E CA -2.345 54.171 56.400 0.194 0.000 0.823 190 E CB 1.154 31.028 29.700 0.289 0.000 1.081 190 E HN -0.012 nan 8.360 nan 0.000 0.396 191 P HA -0.029 nan 4.420 nan 0.000 0.261 191 P C -0.320 177.005 177.300 0.042 0.000 1.203 191 P CA 0.056 63.180 63.100 0.040 0.000 0.767 191 P CB 0.186 31.904 31.700 0.030 0.000 0.785 192 M N 5.184 124.789 119.600 0.008 0.000 2.238 192 M HA 0.319 4.799 4.480 -0.000 0.000 0.350 192 M C -1.210 175.112 176.300 0.037 0.000 1.138 192 M CA -0.614 54.697 55.300 0.019 0.000 1.040 192 M CB 0.682 33.252 32.600 -0.049 0.000 1.639 192 M HN 0.125 nan 8.290 nan 0.000 0.451 193 L N 6.497 127.768 121.223 0.080 0.000 2.264 193 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 193 L C -0.815 176.160 176.870 0.175 0.000 1.044 193 L CA -0.439 54.469 54.840 0.113 0.000 0.807 193 L CB 0.493 42.622 42.059 0.118 0.000 1.192 193 L HN 0.697 nan 8.230 nan 0.000 0.425 194 L N 3.920 125.233 121.223 0.151 0.000 2.358 194 L HA 0.630 4.970 4.340 -0.000 0.000 0.268 194 L C -0.699 176.335 176.870 0.272 0.000 1.032 194 L CA -0.889 54.042 54.840 0.152 0.000 0.805 194 L CB 1.592 43.678 42.059 0.045 0.000 1.253 194 L HN 0.499 nan 8.230 nan 0.000 0.452 195 Y N -0.154 120.266 120.300 0.201 0.000 2.656 195 Y HA 0.700 5.250 4.550 -0.000 0.000 0.334 195 Y C -3.162 172.898 175.900 0.267 0.000 1.179 195 Y CA -2.269 55.946 58.100 0.191 0.000 1.050 195 Y CB 0.800 39.357 38.460 0.163 0.000 1.308 195 Y HN 0.246 nan 8.280 nan 0.000 0.456 196 P HA 0.320 nan 4.420 nan 0.000 0.306 196 P C -0.966 176.432 177.300 0.164 0.000 1.309 196 P CA -0.520 62.753 63.100 0.288 0.000 0.759 196 P CB 1.842 33.684 31.700 0.237 0.000 1.314 197 V N 0.604 120.593 119.914 0.125 0.000 2.348 197 V HA 0.458 4.578 4.120 -0.000 0.000 0.270 197 V C 0.606 176.739 176.094 0.065 0.000 1.037 197 V CA 0.480 62.829 62.300 0.082 0.000 0.872 197 V CB -0.191 31.672 31.823 0.067 0.000 1.002 197 V HN 0.910 nan 8.190 nan 0.000 0.464 198 S N 3.640 119.373 115.700 0.055 0.000 2.636 198 S HA 0.494 4.964 4.470 -0.000 0.000 0.266 198 S C -0.931 173.690 174.600 0.034 0.000 1.147 198 S CA -0.950 57.275 58.200 0.041 0.000 0.815 198 S CB 1.450 64.677 63.200 0.045 0.000 1.119 198 S HN 0.546 nan 8.310 nan 0.000 0.470 199 Q N 1.308 121.123 119.800 0.025 0.000 2.333 199 Q HA 0.341 4.681 4.340 -0.000 0.000 0.299 199 Q C -0.778 175.239 176.000 0.028 0.000 1.067 199 Q CA 1.006 56.822 55.803 0.022 0.000 0.943 199 Q CB 0.315 29.062 28.738 0.014 0.000 1.233 199 Q HN 0.576 nan 8.270 nan 0.000 0.401 200 K N 4.486 124.902 120.400 0.026 0.000 2.123 200 K HA 0.530 4.850 4.320 -0.000 0.000 0.248 200 K C -2.254 174.363 176.600 0.027 0.000 0.969 200 K CA -2.063 54.242 56.287 0.031 0.000 0.882 200 K CB 0.958 33.474 32.500 0.027 0.000 1.080 200 K HN 0.605 nan 8.250 nan 0.000 0.441 201 P HA 0.035 nan 4.420 nan 0.000 0.272 201 P C -1.270 176.064 177.300 0.056 0.000 1.223 201 P CA -0.116 63.011 63.100 0.046 0.000 0.784 201 P CB 0.531 32.263 31.700 0.053 0.000 0.923 202 N N 0.056 118.800 118.700 0.073 0.000 3.344 202 N HA 0.118 4.857 4.740 -0.000 0.000 0.296 202 N C 0.136 175.727 175.510 0.135 0.000 1.571 202 N CA -0.825 52.282 53.050 0.096 0.000 0.844 202 N CB -0.446 38.092 38.487 0.085 0.000 1.718 202 N HN 0.124 nan 8.380 nan 0.000 0.589 203 F N 0.584 120.518 119.950 -0.027 0.000 2.216 203 F HA 0.125 4.652 4.527 -0.000 0.000 0.300 203 F C 2.160 177.945 175.800 -0.025 0.000 1.085 203 F CA 1.870 59.838 58.000 -0.054 0.000 1.326 203 F CB -0.535 38.324 39.000 -0.235 0.000 1.027 203 F HN 0.691 nan 8.300 nan 0.000 0.497 204 A N -0.251 122.545 122.820 -0.040 0.000 1.858 204 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 204 A C 2.286 179.825 177.584 -0.075 0.000 1.190 204 A CA 2.530 54.517 52.037 -0.083 0.000 0.617 204 A CB -1.604 17.392 19.000 -0.006 0.000 0.827 204 A HN 0.465 nan 8.150 nan 0.000 0.443 205 T N -3.042 111.502 114.554 -0.015 0.000 2.881 205 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 205 T C 1.659 176.352 174.700 -0.012 0.000 1.068 205 T CA 1.501 63.597 62.100 -0.006 0.000 1.131 205 T CB -0.513 68.369 68.868 0.024 0.000 0.871 205 T HN 0.384 nan 8.240 nan 0.000 0.479 206 F N 1.998 121.845 119.950 -0.171 0.000 2.113 206 F HA 0.095 4.622 4.527 -0.000 0.000 0.297 206 F C 1.961 177.602 175.800 -0.265 0.000 1.103 206 F CA 0.791 58.665 58.000 -0.209 0.000 1.248 206 F CB -0.307 38.545 39.000 -0.248 0.000 0.999 206 F HN 0.002 nan 8.300 nan 0.000 0.475 207 I N 0.831 121.138 120.570 -0.438 0.000 2.226 207 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 207 I C 2.336 178.357 176.117 -0.161 0.000 1.100 207 I CA 1.367 62.412 61.300 -0.425 0.000 1.374 207 I CB -1.555 36.248 38.000 -0.328 0.000 1.057 207 I HN 0.361 nan 8.210 nan 0.000 0.413 208 Q N 0.584 120.329 119.800 -0.092 0.000 2.077 208 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 208 Q C 2.336 178.332 176.000 -0.006 0.000 0.989 208 Q CA 2.606 58.407 55.803 -0.003 0.000 0.853 208 Q CB -0.301 28.413 28.738 -0.040 0.000 0.907 208 Q HN 0.632 nan 8.270 nan 0.000 0.418 209 S N 0.597 116.225 115.700 -0.120 0.000 2.419 209 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 209 S C 1.953 176.445 174.600 -0.179 0.000 1.016 209 S CA 0.764 58.887 58.200 -0.129 0.000 0.974 209 S CB -0.488 62.627 63.200 -0.142 0.000 0.786 209 S HN 0.284 nan 8.310 nan 0.000 0.492 210 L N -0.677 120.360 121.223 -0.310 0.000 2.046 210 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 210 L C 2.486 179.187 176.870 -0.281 0.000 1.077 210 L CA 1.557 56.179 54.840 -0.362 0.000 0.747 210 L CB -0.726 41.018 42.059 -0.526 0.000 0.896 210 L HN 0.261 nan 8.230 nan 0.000 0.432 211 F N 0.236 120.090 119.950 -0.161 0.000 2.113 211 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 211 F C 2.743 178.492 175.800 -0.083 0.000 1.103 211 F CA 1.728 59.666 58.000 -0.103 0.000 1.248 211 F CB -1.047 37.900 39.000 -0.089 0.000 0.999 211 F HN -0.021 nan 8.300 nan 0.000 0.475 212 T N 0.040 114.657 114.554 0.104 0.000 2.665 212 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 212 T C 1.710 176.411 174.700 0.002 0.000 1.035 212 T CA 1.765 63.887 62.100 0.037 0.000 1.151 212 T CB -0.671 68.201 68.868 0.007 0.000 0.862 212 T HN 0.534 nan 8.240 nan 0.000 0.438 213 E N 1.290 121.471 120.200 -0.032 0.000 2.472 213 E HA -0.036 4.314 4.350 -0.000 0.000 0.200 213 E C 1.570 178.149 176.600 -0.034 0.000 1.046 213 E CA 0.681 57.058 56.400 -0.038 0.000 0.871 213 E CB -0.413 29.253 29.700 -0.056 0.000 0.806 213 E HN 0.464 nan 8.360 nan 0.000 0.533 214 L N 0.053 121.256 121.223 -0.034 0.000 2.640 214 L HA 0.321 4.661 4.340 -0.000 0.000 0.230 214 L C 1.187 178.057 176.870 0.000 0.000 1.123 214 L CA 0.218 55.042 54.840 -0.027 0.000 0.900 214 L CB 0.464 42.490 42.059 -0.054 0.000 1.146 214 L HN 0.377 nan 8.230 nan 0.000 0.484 215 G N 0.971 109.779 108.800 0.013 0.000 2.147 215 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 215 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 215 G C -0.013 174.912 174.900 0.042 0.000 1.005 215 G CA -0.007 45.105 45.100 0.020 0.000 0.713 215 G HN 0.230 nan 8.290 nan 0.000 0.515 216 L N -0.423 120.850 121.223 0.083 0.000 2.334 216 L HA 0.778 5.118 4.340 -0.000 0.000 0.272 216 L C 0.137 177.077 176.870 0.116 0.000 1.020 216 L CA -1.364 53.558 54.840 0.137 0.000 0.812 216 L CB 2.197 44.417 42.059 0.268 0.000 1.264 216 L HN -0.081 nan 8.230 nan 0.000 0.439 217 V N 2.335 122.272 119.914 0.038 0.000 2.419 217 V HA 0.299 4.419 4.120 -0.000 0.000 0.287 217 V C -2.236 173.762 176.094 -0.161 0.000 1.017 217 V CA -1.570 60.696 62.300 -0.058 0.000 0.844 217 V CB 1.585 33.385 31.823 -0.038 0.000 1.011 217 V HN 0.598 nan 8.190 nan 0.000 0.429 218 P HA 0.082 nan 4.420 nan 0.000 0.265 218 P C 1.038 178.214 177.300 -0.207 0.000 1.193 218 P CA 0.213 63.054 63.100 -0.432 0.000 0.765 218 P CB 0.793 32.086 31.700 -0.679 0.000 0.823 219 S N 2.613 118.233 115.700 -0.133 0.000 2.387 219 S HA -0.088 4.382 4.470 -0.000 0.000 0.226 219 S C 0.634 175.197 174.600 -0.062 0.000 1.026 219 S CA 0.877 59.036 58.200 -0.069 0.000 0.972 219 S CB -0.175 63.008 63.200 -0.030 0.000 0.814 219 S HN 0.499 nan 8.310 nan 0.000 0.477 220 K N 0.068 120.427 120.400 -0.069 0.000 2.513 220 K HA 0.610 4.930 4.320 -0.000 0.000 0.251 220 K C -2.023 174.538 176.600 -0.065 0.000 0.939 220 K CA -0.707 55.550 56.287 -0.051 0.000 0.793 220 K CB 1.466 33.953 32.500 -0.021 0.000 1.241 220 K HN 0.262 nan 8.250 nan 0.000 0.431 221 L N 2.753 123.943 121.223 -0.056 0.000 2.362 221 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 221 L C -0.838 176.023 176.870 -0.015 0.000 0.998 221 L CA -0.794 54.017 54.840 -0.048 0.000 0.820 221 L CB 2.415 44.434 42.059 -0.068 0.000 1.270 221 L HN 0.645 nan 8.230 nan 0.000 0.415 222 T N 1.012 115.570 114.554 0.007 0.000 2.879 222 T HA 0.303 4.652 4.350 -0.000 0.000 0.290 222 T C -0.641 174.088 174.700 0.048 0.000 0.993 222 T CA -0.718 61.395 62.100 0.023 0.000 0.975 222 T CB 1.635 70.517 68.868 0.024 0.000 0.981 222 T HN 0.439 nan 8.240 nan 0.000 0.439 223 E N 2.861 123.091 120.200 0.049 0.000 2.229 223 E HA 0.356 4.706 4.350 -0.000 0.000 0.283 223 E C -0.236 176.417 176.600 0.089 0.000 1.030 223 E CA -0.579 55.866 56.400 0.076 0.000 0.836 223 E CB 0.782 30.517 29.700 0.059 0.000 1.068 223 E HN 0.344 nan 8.360 nan 0.000 0.401 224 I N 2.506 123.156 120.570 0.134 0.000 2.562 224 I HA 0.201 4.371 4.170 -0.000 0.000 0.301 224 I C 1.517 177.721 176.117 0.144 0.000 1.003 224 I CA -0.485 60.889 61.300 0.122 0.000 1.127 224 I CB 1.490 39.564 38.000 0.124 0.000 1.304 224 I HN 0.607 nan 8.210 nan 0.000 0.446 225 R N 2.225 122.784 120.500 0.098 0.000 2.081 225 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 225 R C 0.318 176.688 176.300 0.116 0.000 1.131 225 R CA 1.546 57.701 56.100 0.092 0.000 0.960 225 R CB 0.464 30.799 30.300 0.058 0.000 0.856 225 R HN 0.729 nan 8.270 nan 0.000 0.436 226 E N -1.345 118.909 120.200 0.090 0.000 2.413 226 E HA 0.103 4.453 4.350 -0.000 0.000 0.277 226 E C 0.083 176.623 176.600 -0.100 0.000 0.958 226 E CA -0.439 55.994 56.400 0.055 0.000 0.779 226 E CB 1.608 31.330 29.700 0.037 0.000 1.278 226 E HN 0.082 nan 8.360 nan 0.000 0.456 227 I N 2.087 122.465 120.570 -0.321 0.000 2.163 227 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 227 I C 2.297 178.179 176.117 -0.391 0.000 1.085 227 I CA 1.675 62.497 61.300 -0.797 0.000 1.347 227 I CB 0.048 37.561 38.000 -0.811 0.000 1.044 227 I HN 0.593 nan 8.210 nan 0.000 0.408 228 Q N 0.598 120.277 119.800 -0.201 0.000 2.167 228 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 228 Q C 2.152 178.099 176.000 -0.088 0.000 0.970 228 Q CA 1.489 57.209 55.803 -0.138 0.000 0.855 228 Q CB -1.112 27.592 28.738 -0.056 0.000 0.911 228 Q HN 0.513 nan 8.270 nan 0.000 0.438 229 L N 1.408 122.592 121.223 -0.064 0.000 2.056 229 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 229 L C 2.458 179.310 176.870 -0.030 0.000 1.078 229 L CA 2.138 56.960 54.840 -0.030 0.000 0.749 229 L CB -1.273 40.784 42.059 -0.004 0.000 0.901 229 L HN 0.220 nan 8.230 nan 0.000 0.433 230 A N -0.381 122.409 122.820 -0.050 0.000 1.908 230 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 230 A C 2.304 179.875 177.584 -0.022 0.000 1.181 230 A CA 2.079 54.109 52.037 -0.011 0.000 0.627 230 A CB -0.895 18.114 19.000 0.015 0.000 0.818 230 A HN 0.515 nan 8.150 nan 0.000 0.445 231 L N -0.865 120.319 121.223 -0.065 0.000 2.056 231 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 231 L C 2.851 179.701 176.870 -0.034 0.000 1.078 231 L CA 1.023 55.836 54.840 -0.046 0.000 0.749 231 L CB -0.872 41.153 42.059 -0.058 0.000 0.901 231 L HN 0.504 nan 8.230 nan 0.000 0.433 232 G N 0.218 108.999 108.800 -0.032 0.000 2.440 232 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 232 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 232 G C 1.613 176.509 174.900 -0.007 0.000 1.154 232 G CA 0.608 45.697 45.100 -0.018 0.000 0.767 232 G HN 0.246 nan 8.290 nan 0.000 0.552 233 L N 0.163 121.384 121.223 -0.004 0.000 2.156 233 L HA -0.032 4.307 4.340 -0.000 0.000 0.208 233 L C 2.964 179.834 176.870 -0.000 0.000 1.095 233 L CA 0.171 55.012 54.840 0.001 0.000 0.770 233 L CB -0.452 41.612 42.059 0.008 0.000 0.914 233 L HN 0.077 nan 8.230 nan 0.000 0.439 234 V N 0.490 120.405 119.914 0.001 0.000 2.287 234 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 234 V C 2.770 178.884 176.094 0.033 0.000 1.053 234 V CA 2.034 64.335 62.300 0.002 0.000 1.027 234 V CB -0.878 30.936 31.823 -0.015 0.000 0.646 234 V HN 0.499 nan 8.190 nan 0.000 0.447 235 A N -0.324 122.515 122.820 0.033 0.000 1.969 235 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 235 A C 2.288 179.946 177.584 0.123 0.000 1.169 235 A CA 1.645 53.740 52.037 0.097 0.000 0.635 235 A CB -0.565 18.440 19.000 0.008 0.000 0.810 235 A HN 0.583 nan 8.150 nan 0.000 0.445 236 A N -1.720 121.124 122.820 0.040 0.000 2.168 236 A HA 0.386 4.706 4.320 -0.000 0.000 0.215 236 A C 1.695 179.258 177.584 -0.034 0.000 1.152 236 A CA 1.349 53.391 52.037 0.008 0.000 0.716 236 A CB -0.733 18.266 19.000 -0.002 0.000 0.794 236 A HN 1.864 nan 8.150 nan 0.000 0.465 237 G N -0.788 107.982 108.800 -0.050 0.000 2.145 237 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.176 237 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.176 237 G C 0.031 174.864 174.900 -0.111 0.000 1.013 237 G CA 0.243 45.264 45.100 -0.132 0.000 0.689 237 G HN 0.555 nan 8.290 nan 0.000 0.506 238 E N -0.065 120.096 120.200 -0.065 0.000 2.419 238 E HA 0.451 4.801 4.350 -0.000 0.000 0.190 238 E C 1.449 178.027 176.600 -0.036 0.000 1.040 238 E CA 0.364 56.737 56.400 -0.045 0.000 0.900 238 E CB 0.637 30.326 29.700 -0.017 0.000 1.054 238 E HN 1.327 nan 8.360 nan 0.000 0.462 239 G N 0.726 109.486 108.800 -0.066 0.000 2.250 239 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.189 239 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.189 239 G C -0.686 174.224 174.900 0.017 0.000 1.298 239 G CA -0.437 44.642 45.100 -0.036 0.000 1.246 239 G HN 0.391 nan 8.290 nan 0.000 0.513 240 V N -2.728 117.231 119.914 0.075 0.000 3.126 240 V HA 0.903 5.023 4.120 -0.000 0.000 0.314 240 V C -0.227 175.921 176.094 0.090 0.000 1.138 240 V CA -0.290 62.064 62.300 0.091 0.000 1.034 240 V CB 1.498 33.398 31.823 0.128 0.000 1.075 240 V HN 2.311 nan 8.190 nan 0.000 0.442 241 C N 2.603 121.961 119.300 0.097 0.000 2.871 241 C HA 0.627 5.087 4.460 -0.000 0.000 0.378 241 C C -0.719 174.388 174.990 0.195 0.000 1.052 241 C CA -0.407 58.710 59.018 0.165 0.000 1.250 241 C CB -0.012 27.829 27.740 0.168 0.000 1.689 241 C HN 0.959 nan 8.230 nan 0.000 0.506 242 I N 6.450 127.170 120.570 0.250 0.000 2.371 242 I HA 0.550 4.720 4.170 -0.000 0.000 0.290 242 I C 0.299 176.693 176.117 0.462 0.000 1.028 242 I CA 0.052 61.509 61.300 0.261 0.000 1.345 242 I CB 1.122 39.229 38.000 0.179 0.000 1.407 242 I HN 0.604 nan 8.210 nan 0.000 0.501 243 V N 4.187 124.339 119.914 0.396 0.000 3.130 243 V HA 0.683 4.803 4.120 -0.000 0.000 0.310 243 V C -2.843 173.423 176.094 0.287 0.000 1.158 243 V CA -2.587 59.962 62.300 0.415 0.000 1.029 243 V CB 1.617 33.605 31.823 0.274 0.000 1.057 243 V HN 0.402 nan 8.190 nan 0.000 0.436 244 P HA 0.355 nan 4.420 nan 0.000 0.272 244 P C 0.680 178.007 177.300 0.044 0.000 1.230 244 P CA 0.317 63.487 63.100 0.118 0.000 0.788 244 P CB 0.953 32.689 31.700 0.059 0.000 0.949 245 A N 1.743 124.578 122.820 0.025 0.000 1.940 245 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 245 A C 2.086 179.607 177.584 -0.105 0.000 1.176 245 A CA 2.311 54.327 52.037 -0.034 0.000 0.631 245 A CB -1.883 17.112 19.000 -0.007 0.000 0.814 245 A HN 0.630 nan 8.150 nan 0.000 0.446 246 S N -0.048 115.615 115.700 -0.062 0.000 2.469 246 S HA 0.090 4.559 4.470 -0.000 0.000 0.238 246 S C 1.817 176.330 174.600 -0.144 0.000 0.998 246 S CA 1.079 59.231 58.200 -0.079 0.000 0.957 246 S CB -0.519 62.670 63.200 -0.018 0.000 0.764 246 S HN 0.890 nan 8.310 nan 0.000 0.514 247 A N 1.574 124.281 122.820 -0.188 0.000 2.119 247 A HA 0.244 4.564 4.320 -0.000 0.000 0.217 247 A C 2.124 179.395 177.584 -0.523 0.000 1.153 247 A CA 0.910 52.766 52.037 -0.301 0.000 0.692 247 A CB -0.792 18.107 19.000 -0.168 0.000 0.799 247 A HN 0.572 nan 8.150 nan 0.000 0.458 248 M N -0.288 118.856 119.600 -0.759 0.000 2.260 248 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 248 M C 0.482 176.400 176.300 -0.637 0.000 1.066 248 M CA 1.404 55.949 55.300 -1.258 0.000 1.082 248 M CB -0.224 31.923 32.600 -0.756 0.000 1.388 248 M HN 0.288 nan 8.290 nan 0.000 0.419 249 D N 0.007 120.186 120.400 -0.368 0.000 2.363 249 D HA 0.247 4.887 4.640 -0.000 0.000 0.214 249 D C 0.221 176.412 176.300 -0.181 0.000 1.093 249 D CA 0.112 53.992 54.000 -0.201 0.000 0.837 249 D CB 0.377 41.105 40.800 -0.120 0.000 0.948 249 D HN 0.319 nan 8.370 nan 0.000 0.507 250 I N 1.153 121.544 120.570 -0.298 0.000 2.618 250 I HA -0.012 4.157 4.170 -0.000 0.000 0.284 250 I C 1.754 177.792 176.117 -0.131 0.000 1.146 250 I CA 0.140 61.244 61.300 -0.327 0.000 1.425 250 I CB 1.153 38.857 38.000 -0.492 0.000 1.383 250 I HN -0.045 nan 8.210 nan 0.000 0.562 251 G N 6.269 115.022 108.800 -0.079 0.000 3.186 251 G HA2 0.113 4.072 3.960 -0.000 0.000 0.214 251 G HA3 0.113 4.072 3.960 -0.000 0.000 0.214 251 G C 0.410 175.297 174.900 -0.022 0.000 1.222 251 G CA -0.194 44.887 45.100 -0.032 0.000 0.921 251 G HN 0.382 nan 8.290 nan 0.000 0.504 252 V N 0.731 120.631 119.914 -0.023 0.000 2.508 252 V HA 0.176 4.296 4.120 -0.000 0.000 0.281 252 V C 0.340 176.424 176.094 -0.017 0.000 1.041 252 V CA -0.492 61.797 62.300 -0.018 0.000 1.016 252 V CB 1.052 32.862 31.823 -0.022 0.000 0.984 252 V HN 0.135 nan 8.190 nan 0.000 0.478 253 K N 3.734 124.114 120.400 -0.034 0.000 2.168 253 K HA 0.350 4.670 4.320 -0.000 0.000 0.258 253 K C 0.787 177.316 176.600 -0.118 0.000 1.010 253 K CA -0.079 56.175 56.287 -0.055 0.000 0.929 253 K CB 0.076 32.549 32.500 -0.045 0.000 0.998 253 K HN 0.683 nan 8.250 nan 0.000 0.479 254 N N -0.044 118.557 118.700 -0.164 0.000 2.818 254 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 254 N C -1.127 174.120 175.510 -0.439 0.000 1.108 254 N CA 0.613 53.468 53.050 -0.326 0.000 0.745 254 N CB -1.455 36.793 38.487 -0.398 0.000 1.104 254 N HN 0.351 nan 8.380 nan 0.000 0.557 255 L N 0.671 121.725 121.223 -0.280 0.000 2.331 255 L HA 0.580 4.920 4.340 -0.000 0.000 0.275 255 L C 0.617 177.307 176.870 -0.300 0.000 1.022 255 L CA -0.692 53.942 54.840 -0.343 0.000 0.812 255 L CB 1.440 43.251 42.059 -0.413 0.000 1.257 255 L HN -0.066 nan 8.230 nan 0.000 0.435 256 L N 1.774 122.804 121.223 -0.321 0.000 2.334 256 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 256 L C -1.343 175.303 176.870 -0.374 0.000 1.013 256 L CA -0.672 54.050 54.840 -0.196 0.000 0.816 256 L CB 1.705 43.729 42.059 -0.059 0.000 1.278 256 L HN 0.386 nan 8.230 nan 0.000 0.431 257 Y N 3.020 123.311 120.300 -0.015 0.000 2.388 257 Y HA 0.489 5.039 4.550 -0.000 0.000 0.328 257 Y C 0.016 175.904 175.900 -0.019 0.000 0.963 257 Y CA -0.404 57.685 58.100 -0.017 0.000 1.240 257 Y CB 1.164 39.609 38.460 -0.024 0.000 1.118 257 Y HN 0.306 nan 8.280 nan 0.000 0.484 258 I N 6.015 126.621 120.570 0.061 0.000 2.377 258 I HA 0.343 4.513 4.170 -0.000 0.000 0.293 258 I C -2.338 173.770 176.117 -0.016 0.000 0.987 258 I CA -2.525 58.783 61.300 0.012 0.000 1.185 258 I CB 1.902 39.884 38.000 -0.030 0.000 1.341 258 I HN 0.292 nan 8.210 nan 0.000 0.455 259 P HA 0.080 nan 4.420 nan 0.000 0.265 259 P C -0.698 176.525 177.300 -0.129 0.000 1.187 259 P CA 0.313 63.369 63.100 -0.074 0.000 0.766 259 P CB 0.418 32.076 31.700 -0.071 0.000 0.820 260 I N 3.641 124.111 120.570 -0.166 0.000 2.312 260 I HA 0.137 4.307 4.170 -0.000 0.000 0.290 260 I C 1.375 177.328 176.117 -0.273 0.000 1.008 260 I CA -0.304 60.863 61.300 -0.221 0.000 1.226 260 I CB 0.871 38.748 38.000 -0.206 0.000 1.371 260 I HN 0.277 nan 8.210 nan 0.000 0.468 261 L N 4.210 125.202 121.223 -0.385 0.000 2.492 261 L HA 0.051 4.391 4.340 -0.000 0.000 0.223 261 L C 0.210 176.893 176.870 -0.312 0.000 1.132 261 L CA 0.323 54.900 54.840 -0.438 0.000 0.850 261 L CB -0.513 41.074 42.059 -0.786 0.000 0.966 261 L HN 0.610 nan 8.230 nan 0.000 0.454 262 D N 0.125 120.382 120.400 -0.239 0.000 2.399 262 D HA -0.049 4.591 4.640 -0.000 0.000 0.241 262 D C 0.773 177.042 176.300 -0.053 0.000 1.133 262 D CA -0.019 53.949 54.000 -0.055 0.000 0.890 262 D CB 0.740 41.499 40.800 -0.068 0.000 1.201 262 D HN -0.055 nan 8.370 nan 0.000 0.432 263 D N 0.623 121.031 120.400 0.015 0.000 2.144 263 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 263 D C 0.682 177.051 176.300 0.115 0.000 0.984 263 D CA 1.027 55.068 54.000 0.068 0.000 0.834 263 D CB 0.004 40.844 40.800 0.067 0.000 0.955 263 D HN 0.368 nan 8.370 nan 0.000 0.465 264 D N 0.075 120.504 120.400 0.049 0.000 2.324 264 D HA 0.088 4.728 4.640 -0.000 0.000 0.235 264 D C 0.303 176.652 176.300 0.081 0.000 1.095 264 D CA 0.062 54.113 54.000 0.084 0.000 0.871 264 D CB -0.030 40.773 40.800 0.005 0.000 0.906 264 D HN 0.006 nan 8.370 nan 0.000 0.522 265 A N 0.824 123.617 122.820 -0.044 0.000 3.091 265 A HA 0.281 4.600 4.320 -0.000 0.000 0.264 265 A C -0.732 176.654 177.584 -0.330 0.000 1.673 265 A CA -0.144 51.784 52.037 -0.181 0.000 1.362 265 A CB -0.784 18.052 19.000 -0.273 0.000 1.137 265 A HN 0.034 nan 8.150 nan 0.000 0.617 266 Y N -0.945 119.430 120.300 0.124 0.000 2.581 266 Y HA 0.564 5.114 4.550 -0.000 0.000 0.345 266 Y C 0.413 176.451 175.900 0.229 0.000 1.036 266 Y CA -0.771 57.406 58.100 0.128 0.000 1.042 266 Y CB 2.188 40.679 38.460 0.053 0.000 1.289 266 Y HN 0.217 nan 8.280 nan 0.000 0.471 267 S N 4.456 120.342 115.700 0.310 0.000 2.669 267 S HA 0.494 4.963 4.470 -0.000 0.000 0.315 267 S C -3.010 171.639 174.600 0.083 0.000 1.106 267 S CA -1.831 56.458 58.200 0.148 0.000 1.107 267 S CB 0.529 63.846 63.200 0.194 0.000 0.990 267 S HN 0.299 nan 8.310 nan 0.000 0.471 268 P HA 0.306 nan 4.420 nan 0.000 0.276 268 P C -0.728 176.603 177.300 0.052 0.000 1.235 268 P CA -0.304 62.816 63.100 0.034 0.000 0.772 268 P CB 0.508 32.222 31.700 0.024 0.000 0.871 269 I N 2.783 123.422 120.570 0.115 0.000 2.331 269 I HA 0.251 4.420 4.170 -0.000 0.000 0.292 269 I C 0.801 177.019 176.117 0.168 0.000 0.998 269 I CA 0.039 61.436 61.300 0.162 0.000 1.267 269 I CB 1.073 39.218 38.000 0.243 0.000 1.386 269 I HN 0.397 nan 8.210 nan 0.000 0.476 270 S N 6.386 122.166 115.700 0.134 0.000 2.595 270 S HA 0.689 5.159 4.470 -0.000 0.000 0.281 270 S C -1.014 173.593 174.600 0.012 0.000 1.117 270 S CA -0.912 57.336 58.200 0.080 0.000 0.873 270 S CB 2.197 65.416 63.200 0.032 0.000 1.108 270 S HN 0.425 nan 8.310 nan 0.000 0.477 271 L N 2.120 123.283 121.223 -0.100 0.000 2.272 271 L HA 0.816 5.156 4.340 -0.000 0.000 0.289 271 L C -0.113 176.623 176.870 -0.223 0.000 1.032 271 L CA -0.472 54.159 54.840 -0.347 0.000 0.810 271 L CB 0.674 42.487 42.059 -0.410 0.000 1.205 271 L HN 1.028 nan 8.230 nan 0.000 0.422 272 A N 5.543 128.225 122.820 -0.229 0.000 2.292 272 A HA 0.766 5.086 4.320 -0.000 0.000 0.319 272 A C -0.711 176.788 177.584 -0.142 0.000 1.206 272 A CA -0.094 51.859 52.037 -0.140 0.000 0.835 272 A CB 1.000 19.942 19.000 -0.097 0.000 1.164 272 A HN 1.152 nan 8.150 nan 0.000 0.505 273 V N 0.286 120.143 119.914 -0.094 0.000 3.078 273 V HA 0.653 4.773 4.120 -0.000 0.000 0.311 273 V C -0.234 175.829 176.094 -0.052 0.000 1.138 273 V CA -1.395 60.865 62.300 -0.065 0.000 1.007 273 V CB 1.543 33.338 31.823 -0.047 0.000 1.045 273 V HN 0.918 nan 8.190 nan 0.000 0.432 274 R N 2.387 122.861 120.500 -0.044 0.000 2.522 274 R HA 0.147 4.486 4.340 -0.000 0.000 0.284 274 R C 1.089 177.342 176.300 -0.078 0.000 1.032 274 R CA -0.054 56.014 56.100 -0.053 0.000 1.049 274 R CB 0.103 30.374 30.300 -0.049 0.000 0.956 274 R HN 0.801 nan 8.270 nan 0.000 0.422 275 N N 2.031 120.690 118.700 -0.067 0.000 2.137 275 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 275 N C 0.702 176.138 175.510 -0.123 0.000 1.017 275 N CA 1.469 54.478 53.050 -0.068 0.000 0.859 275 N CB 0.202 38.666 38.487 -0.037 0.000 1.002 275 N HN 0.467 nan 8.380 nan 0.000 0.428 276 M N 0.606 120.105 119.600 -0.168 0.000 2.637 276 M HA 0.132 4.612 4.480 -0.000 0.000 0.286 276 M C -0.380 175.549 176.300 -0.620 0.000 1.246 276 M CA -0.352 54.754 55.300 -0.323 0.000 0.978 276 M CB -0.693 31.836 32.600 -0.120 0.000 1.417 276 M HN -0.141 nan 8.290 nan 0.000 0.487 277 D N 0.333 120.462 120.400 -0.452 0.000 2.316 277 D HA 0.121 4.761 4.640 -0.000 0.000 0.245 277 D C 0.140 176.162 176.300 -0.464 0.000 1.171 277 D CA 0.165 53.943 54.000 -0.369 0.000 0.856 277 D CB 0.477 41.190 40.800 -0.145 0.000 1.090 277 D HN 0.350 nan 8.370 nan 0.000 0.476 278 H N 0.846 119.856 119.070 -0.100 0.000 2.505 278 H HA 0.249 4.805 4.556 -0.000 0.000 0.286 278 H C 0.340 175.555 175.328 -0.188 0.000 1.072 278 H CA -0.462 55.517 56.048 -0.115 0.000 1.141 278 H CB 0.512 30.229 29.762 -0.075 0.000 1.550 278 H HN 0.139 nan 8.280 nan 0.000 0.547 279 S N 1.610 117.145 115.700 -0.274 0.000 2.560 279 S HA -0.085 4.385 4.470 -0.000 0.000 0.284 279 S C 1.269 175.600 174.600 -0.448 0.000 1.327 279 S CA -0.238 57.667 58.200 -0.492 0.000 1.055 279 S CB 0.464 62.973 63.200 -1.151 0.000 0.868 279 S HN 0.666 nan 8.310 nan 0.000 0.506 280 N N 1.493 120.037 118.700 -0.261 0.000 2.550 280 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 280 N C 1.050 176.566 175.510 0.011 0.000 1.110 280 N CA 0.725 53.716 53.050 -0.098 0.000 0.912 280 N CB -0.712 37.756 38.487 -0.031 0.000 0.968 280 N HN 0.812 nan 8.380 nan 0.000 0.448 281 Y N -0.582 119.797 120.300 0.133 0.000 2.403 281 Y HA 0.161 4.711 4.550 -0.000 0.000 0.291 281 Y C 1.728 177.720 175.900 0.154 0.000 1.143 281 Y CA -0.078 58.161 58.100 0.231 0.000 1.257 281 Y CB -0.746 37.835 38.460 0.202 0.000 0.984 281 Y HN 0.048 nan 8.280 nan 0.000 0.550 282 I N 1.761 122.450 120.570 0.198 0.000 2.110 282 I HA -0.136 4.034 4.170 -0.000 0.000 0.236 282 I C -0.213 175.968 176.117 0.106 0.000 1.068 282 I CA 1.027 62.416 61.300 0.149 0.000 1.333 282 I CB -1.580 36.441 38.000 0.035 0.000 1.054 282 I HN 0.085 nan 8.210 nan 0.000 0.402 283 P HA -0.178 nan 4.420 nan 0.000 0.218 283 P C 1.280 178.637 177.300 0.094 0.000 1.148 283 P CA 1.645 64.779 63.100 0.056 0.000 0.822 283 P CB -0.080 31.636 31.700 0.027 0.000 0.784 284 K N -0.839 119.655 120.400 0.156 0.000 2.025 284 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 284 K C 2.153 178.942 176.600 0.316 0.000 1.049 284 K CA 0.909 57.317 56.287 0.202 0.000 0.933 284 K CB -0.658 31.980 32.500 0.230 0.000 0.714 284 K HN 0.028 nan 8.250 nan 0.000 0.438 285 I N 1.439 122.243 120.570 0.389 0.000 2.315 285 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 285 I C 1.683 177.898 176.117 0.163 0.000 1.117 285 I CA 1.240 62.719 61.300 0.298 0.000 1.404 285 I CB -0.028 38.048 38.000 0.126 0.000 1.071 285 I HN 0.108 nan 8.210 nan 0.000 0.419 286 L N -0.136 121.149 121.223 0.104 0.000 2.083 286 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 286 L C 2.607 179.478 176.870 0.003 0.000 1.083 286 L CA 1.223 56.080 54.840 0.027 0.000 0.752 286 L CB -0.876 41.192 42.059 0.015 0.000 0.899 286 L HN 0.280 nan 8.230 nan 0.000 0.433 287 A N -0.827 122.017 122.820 0.039 0.000 1.898 287 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 287 A C 2.415 180.013 177.584 0.024 0.000 1.181 287 A CA 1.648 53.698 52.037 0.023 0.000 0.620 287 A CB -1.102 17.916 19.000 0.029 0.000 0.819 287 A HN 0.516 nan 8.150 nan 0.000 0.442 288 C N -1.101 118.240 119.300 0.067 0.000 2.413 288 C HA -0.094 4.366 4.460 -0.000 0.000 0.276 288 C C 2.720 177.715 174.990 0.009 0.000 1.248 288 C CA 1.099 60.161 59.018 0.075 0.000 1.742 288 C CB -1.353 26.486 27.740 0.164 0.000 2.017 288 C HN 0.463 nan 8.230 nan 0.000 0.481 289 V N 1.726 121.604 119.914 -0.061 0.000 2.287 289 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 289 V C 2.677 178.554 176.094 -0.361 0.000 1.053 289 V CA 2.564 64.692 62.300 -0.286 0.000 1.027 289 V CB -1.010 30.585 31.823 -0.380 0.000 0.646 289 V HN 0.698 nan 8.190 nan 0.000 0.447 290 Q N 0.897 120.578 119.800 -0.198 0.000 2.119 290 Q HA -0.229 4.111 4.340 -0.000 0.000 0.201 290 Q C 2.020 178.032 176.000 0.020 0.000 0.972 290 Q CA 2.412 58.159 55.803 -0.092 0.000 0.847 290 Q CB -0.622 28.091 28.738 -0.041 0.000 0.903 290 Q HN 0.709 nan 8.270 nan 0.000 0.433 291 E N -0.197 120.016 120.200 0.022 0.000 2.051 291 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 291 E C 1.809 178.474 176.600 0.108 0.000 0.991 291 E CA 1.552 57.985 56.400 0.054 0.000 0.799 291 E CB 0.061 29.788 29.700 0.045 0.000 0.748 291 E HN 0.314 nan 8.360 nan 0.000 0.449 292 V N 0.636 120.635 119.914 0.141 0.000 2.358 292 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 292 V C 2.070 178.407 176.094 0.404 0.000 1.047 292 V CA 1.378 63.827 62.300 0.247 0.000 1.035 292 V CB -0.587 31.364 31.823 0.213 0.000 0.658 292 V HN 0.278 nan 8.190 nan 0.000 0.452 293 F N 1.140 121.130 119.950 0.066 0.000 2.095 293 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 293 F C 2.497 178.333 175.800 0.061 0.000 1.104 293 F CA 1.119 59.145 58.000 0.044 0.000 1.232 293 F CB -1.480 37.525 39.000 0.007 0.000 0.987 293 F HN 0.123 nan 8.300 nan 0.000 0.475 294 A N -0.453 122.503 122.820 0.226 0.000 1.883 294 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 294 A C 2.282 179.866 177.584 0.001 0.000 1.186 294 A CA 2.488 54.567 52.037 0.071 0.000 0.624 294 A CB -1.407 17.614 19.000 0.034 0.000 0.822 294 A HN 0.373 nan 8.150 nan 0.000 0.444 295 T N -0.684 113.898 114.554 0.047 0.000 2.803 295 T HA -0.144 4.205 4.350 -0.000 0.000 0.269 295 T C 1.343 175.985 174.700 -0.096 0.000 1.052 295 T CA 1.552 63.624 62.100 -0.047 0.000 1.136 295 T CB -0.418 68.418 68.868 -0.053 0.000 0.864 295 T HN 0.644 nan 8.240 nan 0.000 0.467 296 H N -0.235 118.904 119.070 0.115 0.000 2.519 296 H HA 0.152 4.707 4.556 -0.000 0.000 0.289 296 H C 0.113 175.567 175.328 0.211 0.000 1.040 296 H CA 0.003 56.130 56.048 0.131 0.000 1.165 296 H CB 0.127 29.884 29.762 -0.008 0.000 1.462 296 H HN 0.460 nan 8.280 nan 0.000 0.555 297 H N -0.750 118.343 119.070 0.039 0.000 2.820 297 H HA -0.136 4.420 4.556 -0.000 0.000 0.295 297 H C -0.210 175.131 175.328 0.021 0.000 1.187 297 H CA 0.571 56.635 56.048 0.027 0.000 1.144 297 H CB -2.337 27.432 29.762 0.013 0.000 1.354 297 H HN 0.398 nan 8.280 nan 0.000 0.395 298 I N 0.365 120.984 120.570 0.082 0.000 2.377 298 I HA 0.251 4.421 4.170 -0.000 0.000 0.293 298 I C 0.804 176.983 176.117 0.103 0.000 0.987 298 I CA -0.655 60.634 61.300 -0.017 0.000 1.185 298 I CB 1.660 39.407 38.000 -0.421 0.000 1.341 298 I HN 0.121 nan 8.210 nan 0.000 0.455 299 R N 7.380 127.959 120.500 0.131 0.000 2.221 299 R HA 0.405 4.745 4.340 -0.000 0.000 0.327 299 R C -2.445 174.020 176.300 0.274 0.000 1.033 299 R CA -1.535 54.670 56.100 0.175 0.000 0.887 299 R CB 1.034 31.403 30.300 0.114 0.000 1.057 299 R HN 0.264 nan 8.270 nan 0.000 0.455 300 P HA -0.026 nan 4.420 nan 0.000 0.266 300 P C 0.563 177.995 177.300 0.220 0.000 1.195 300 P CA 0.019 63.353 63.100 0.390 0.000 0.768 300 P CB 0.658 32.474 31.700 0.193 0.000 0.838 301 L N 1.387 122.736 121.223 0.210 0.000 2.191 301 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 301 L C 1.297 178.215 176.870 0.080 0.000 1.103 301 L CA 0.948 55.858 54.840 0.117 0.000 0.769 301 L CB -0.282 41.835 42.059 0.096 0.000 0.908 301 L HN 0.410 nan 8.230 nan 0.000 0.438 302 I N -0.248 120.370 120.570 0.080 0.000 2.359 302 I HA 0.182 4.352 4.170 -0.000 0.000 0.294 302 I C 0.208 176.350 176.117 0.042 0.000 0.987 302 I CA -0.464 60.864 61.300 0.047 0.000 1.225 302 I CB 1.331 39.350 38.000 0.031 0.000 1.366 302 I HN -0.050 nan 8.210 nan 0.000 0.466 303 E N 4.796 125.015 120.200 0.032 0.000 2.301 303 E HA 0.394 4.744 4.350 -0.000 0.000 0.275 303 E C -0.099 176.510 176.600 0.015 0.000 1.030 303 E CA -0.470 55.946 56.400 0.026 0.000 0.852 303 E CB 0.789 30.503 29.700 0.024 0.000 1.060 303 E HN 0.773 nan 8.360 nan 0.000 0.401 304 S N 0.000 115.707 115.700 0.011 0.000 2.498 304 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 304 S CA 0.000 58.203 58.200 0.005 0.000 1.107 304 S CB 0.000 63.202 63.200 0.003 0.000 0.593 304 S HN 0.000 nan 8.310 nan 0.000 0.517