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 2olg_1_A DATA FIRST_RESID 90 DATA SEQUENCE RNRRPELLPN DcGYQVEADK ILNGDDTVPE EFPWTAMIGY KNSSNFEQFA DATA SEQUENCE cGGSLINNRY IVTAAHcVAG RVLRVVGALN KVRLGEWNTA TDPDcYGAVR DATA SEQUENCE VcVPDKPIDL GIEETIQHPD YVDGSKDRYH DIALIRLNRQ VEFTNYIRPV DATA SEQUENCE cLPQPNEEVQ VGQRLTVVGW GRTETGQYST IKQKLAVPVV HAEQcAKTFG DATA SEQUENCE AAGVRVRSSQ LcAGGEKAKD ScGGDSGGPL LAERANQQFF LEGLVSFGAT DATA SEQUENCE cGTEGWPGIY TKVGKYRDWI EGNIRP 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 90 R HA 0.000 nan 4.340 nan 0.000 0.208 90 R C 0.000 176.279 176.300 -0.034 0.000 0.893 90 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 90 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 91 N N 1.735 120.418 118.700 -0.029 0.000 2.754 91 N HA -0.169 4.349 4.740 -0.370 0.000 0.248 91 N C -0.704 174.775 175.510 -0.052 0.000 1.093 91 N CA 0.911 53.938 53.050 -0.037 0.000 0.699 91 N CB -0.874 37.588 38.487 -0.042 0.000 1.016 91 N HN 0.313 nan 8.380 nan 0.000 0.552 92 R N 0.863 121.337 120.500 -0.044 0.000 2.522 92 R HA 0.128 4.245 4.340 -0.370 0.000 0.284 92 R C 0.635 176.908 176.300 -0.046 0.000 1.032 92 R CA 0.173 56.243 56.100 -0.051 0.000 1.049 92 R CB 0.572 30.854 30.300 -0.030 0.000 0.956 92 R HN 0.019 nan 8.270 nan 0.000 0.422 93 R N 4.463 124.927 120.500 -0.061 0.000 2.651 93 R HA 0.159 4.276 4.340 -0.370 0.000 0.282 93 R C -1.993 174.281 176.300 -0.043 0.000 1.565 93 R CA -1.872 54.200 56.100 -0.047 0.000 1.661 93 R CB 1.022 31.292 30.300 -0.051 0.000 1.189 93 R HN 0.526 nan 8.270 nan 0.000 0.621 94 P HA -0.188 nan 4.420 nan 0.000 0.218 94 P C 0.966 178.260 177.300 -0.010 0.000 1.148 94 P CA 1.141 64.230 63.100 -0.018 0.000 0.822 94 P CB 0.383 32.080 31.700 -0.006 0.000 0.784 95 E N 0.674 120.872 120.200 -0.005 0.000 2.478 95 E HA -0.096 4.032 4.350 -0.370 0.000 0.198 95 E C 1.714 178.321 176.600 0.012 0.000 1.046 95 E CA 0.535 56.939 56.400 0.006 0.000 0.870 95 E CB -1.008 28.697 29.700 0.009 0.000 0.818 95 E HN 0.325 nan 8.360 nan 0.000 0.527 96 L N 0.303 121.527 121.223 0.002 0.000 2.554 96 L HA 0.070 4.188 4.340 -0.370 0.000 0.226 96 L C 0.379 177.265 176.870 0.025 0.000 1.137 96 L CA -0.099 54.750 54.840 0.015 0.000 0.863 96 L CB 0.022 42.080 42.059 -0.002 0.000 0.985 96 L HN 0.046 nan 8.230 nan 0.000 0.451 97 L N 2.305 123.531 121.223 0.005 0.000 2.261 97 L HA 0.322 4.440 4.340 -0.370 0.000 0.289 97 L C -1.851 175.025 176.870 0.010 0.000 1.059 97 L CA -2.263 52.578 54.840 0.002 0.000 0.816 97 L CB 0.186 42.231 42.059 -0.023 0.000 1.191 97 L HN -0.155 nan 8.230 nan 0.000 0.431 98 P HA 0.192 nan 4.420 nan 0.000 0.275 98 P C 0.152 177.450 177.300 -0.004 0.000 1.228 98 P CA -0.337 62.787 63.100 0.040 0.000 0.786 98 P CB 1.078 32.837 31.700 0.099 0.000 0.927 99 N N 0.531 119.244 118.700 0.021 0.000 2.331 99 N HA -0.096 4.422 4.740 -0.370 0.000 0.180 99 N C 0.395 175.931 175.510 0.043 0.000 1.019 99 N CA 1.006 54.068 53.050 0.020 0.000 0.881 99 N CB -0.450 38.064 38.487 0.046 0.000 0.972 99 N HN 0.512 nan 8.380 nan 0.000 0.435 100 D N 1.512 121.960 120.400 0.079 0.000 2.498 100 D HA 0.063 4.481 4.640 -0.370 0.000 0.229 100 D C -0.308 176.004 176.300 0.020 0.000 1.188 100 D CA -0.222 53.864 54.000 0.144 0.000 1.028 100 D CB -0.469 40.420 40.800 0.149 0.000 1.087 100 D HN 0.252 nan 8.370 nan 0.000 0.510 101 c N -0.894 117.620 118.600 -0.142 0.000 3.080 101 c HA 0.908 5.256 4.570 -0.370 0.000 0.307 101 c C 1.449 175.187 174.090 -0.587 0.000 1.311 101 c CA -0.050 56.080 56.329 -0.331 0.000 1.533 101 c CB 1.076 43.356 42.510 -0.384 0.000 1.970 101 c HN 0.577 nan 8.230 nan 0.000 0.467 102 G N -0.046 108.403 108.800 -0.586 0.000 2.189 102 G HA2 -0.231 3.507 3.960 -0.370 0.000 0.267 102 G HA3 -0.231 3.507 3.960 -0.370 0.000 0.267 102 G C -0.352 174.462 174.900 -0.143 0.000 0.975 102 G CA 0.920 45.629 45.100 -0.651 0.000 0.644 102 G HN 1.002 nan 8.290 nan 0.000 0.537 103 Y N 1.098 121.522 120.300 0.206 0.000 2.330 103 Y HA 0.573 4.909 4.550 -0.356 0.000 0.336 103 Y C 0.759 176.826 175.900 0.279 0.000 1.036 103 Y CA -0.653 57.592 58.100 0.242 0.000 1.125 103 Y CB 1.227 39.746 38.460 0.099 0.000 1.194 103 Y HN 0.429 nan 8.280 nan 0.000 0.469 104 Q N 0.607 120.628 119.800 0.369 0.000 2.387 104 Q HA 0.692 4.810 4.340 -0.370 0.000 0.273 104 Q C -1.432 174.573 176.000 0.008 0.000 1.089 104 Q CA -1.283 54.557 55.803 0.063 0.000 0.824 104 Q CB 2.167 30.800 28.738 -0.174 0.000 1.367 104 Q HN 0.408 nan 8.270 nan 0.000 0.443 105 V N 2.848 122.697 119.914 -0.107 0.000 2.655 105 V HA -0.056 3.842 4.120 -0.370 0.000 0.300 105 V C 1.295 177.320 176.094 -0.115 0.000 1.044 105 V CA 0.113 62.344 62.300 -0.114 0.000 1.095 105 V CB 0.804 32.521 31.823 -0.177 0.000 0.952 105 V HN 0.994 nan 8.190 nan 0.000 0.485 106 E N 3.569 123.728 120.200 -0.069 0.000 2.502 106 E HA 0.030 4.157 4.350 -0.370 0.000 0.194 106 E C 0.970 177.534 176.600 -0.060 0.000 1.062 106 E CA 0.522 56.891 56.400 -0.052 0.000 0.867 106 E CB -0.137 29.551 29.700 -0.021 0.000 0.888 106 E HN 0.655 nan 8.360 nan 0.000 0.510 107 A N 2.276 125.053 122.820 -0.071 0.000 2.898 107 A HA 0.003 4.101 4.320 -0.370 0.000 0.288 107 A C -0.369 177.198 177.584 -0.028 0.000 1.771 107 A CA 0.059 52.072 52.037 -0.041 0.000 1.383 107 A CB -0.565 18.417 19.000 -0.030 0.000 1.028 107 A HN 0.067 nan 8.150 nan 0.000 0.595 108 D N 1.296 121.681 120.400 -0.024 0.000 2.277 108 D HA 0.541 4.959 4.640 -0.370 0.000 0.250 108 D C 0.236 176.544 176.300 0.013 0.000 1.032 108 D CA -0.049 53.941 54.000 -0.018 0.000 0.947 108 D CB 1.326 42.112 40.800 -0.023 0.000 1.159 108 D HN 0.359 nan 8.370 nan 0.000 0.460 109 K N 0.146 120.564 120.400 0.029 0.000 2.373 109 K HA 0.295 4.393 4.320 -0.370 0.000 0.274 109 K C -0.190 176.438 176.600 0.048 0.000 1.024 109 K CA -0.760 55.553 56.287 0.044 0.000 0.867 109 K CB 1.538 34.088 32.500 0.083 0.000 1.524 109 K HN 0.236 nan 8.250 nan 0.000 0.406 110 I N 2.349 122.948 120.570 0.048 0.000 3.224 110 I HA -0.235 3.713 4.170 -0.370 0.000 0.306 110 I C 0.859 177.014 176.117 0.063 0.000 1.231 110 I CA 0.453 61.782 61.300 0.049 0.000 1.421 110 I CB -0.284 37.743 38.000 0.044 0.000 1.315 110 I HN 0.422 nan 8.210 nan 0.000 0.581 111 L N 5.699 126.954 121.223 0.053 0.000 3.184 111 L HA -0.260 3.857 4.340 -0.370 0.000 0.355 111 L C 1.152 178.064 176.870 0.071 0.000 1.167 111 L CA 1.026 55.898 54.840 0.054 0.000 0.816 111 L CB -0.956 41.132 42.059 0.048 0.000 1.165 111 L HN 0.691 nan 8.230 nan 0.000 0.603 112 N N 1.885 120.623 118.700 0.063 0.000 1.931 112 N HA 0.560 5.078 4.740 -0.370 0.000 0.220 112 N C 0.949 176.496 175.510 0.061 0.000 1.173 112 N CA 0.617 53.711 53.050 0.072 0.000 1.066 112 N CB 0.537 39.062 38.487 0.064 0.000 1.410 112 N HN 0.697 nan 8.380 nan 0.000 0.465 113 G N 0.413 109.242 108.800 0.049 0.000 2.013 113 G HA2 -0.138 3.600 3.960 -0.370 0.000 0.076 113 G HA3 -0.138 3.600 3.960 -0.370 0.000 0.076 113 G C -1.061 173.859 174.900 0.032 0.000 1.053 113 G CA 0.021 45.142 45.100 0.036 0.000 1.230 113 G HN 0.331 nan 8.290 nan 0.000 0.431 114 D N 1.691 122.104 120.400 0.022 0.000 2.433 114 D HA 0.232 4.650 4.640 -0.370 0.000 0.211 114 D C -0.357 175.953 176.300 0.016 0.000 1.114 114 D CA -0.001 54.009 54.000 0.016 0.000 0.837 114 D CB 0.332 41.129 40.800 -0.004 0.000 0.984 114 D HN 0.246 nan 8.370 nan 0.000 0.505 115 D N 1.437 121.858 120.400 0.034 0.000 2.443 115 D HA 0.031 4.449 4.640 -0.370 0.000 0.239 115 D C 1.101 177.482 176.300 0.135 0.000 1.136 115 D CA 0.488 54.529 54.000 0.069 0.000 0.879 115 D CB 1.030 41.900 40.800 0.115 0.000 1.195 115 D HN 0.050 nan 8.370 nan 0.000 0.443 116 T N -2.231 112.452 114.554 0.215 0.000 2.862 116 T HA 0.549 4.676 4.350 -0.370 0.000 0.276 116 T C 0.485 175.296 174.700 0.184 0.000 0.974 116 T CA -0.963 61.252 62.100 0.192 0.000 0.966 116 T CB 0.842 69.816 68.868 0.177 0.000 1.072 116 T HN 0.176 nan 8.240 nan 0.000 0.538 117 V N -1.610 118.190 119.914 -0.191 0.000 2.863 117 V HA 0.421 4.319 4.120 -0.370 0.000 0.307 117 V C -1.933 173.561 176.094 -1.000 0.000 1.061 117 V CA -2.298 59.589 62.300 -0.689 0.000 1.024 117 V CB 0.616 32.158 31.823 -0.468 0.000 1.049 117 V HN 0.627 nan 8.190 nan 0.000 0.471 118 P HA -0.090 nan 4.420 nan 0.000 0.219 118 P C 1.120 178.236 177.300 -0.306 0.000 1.146 118 P CA 1.284 63.812 63.100 -0.953 0.000 0.808 118 P CB 0.190 31.366 31.700 -0.874 0.000 0.779 119 E N -0.745 119.255 120.200 -0.333 0.000 2.358 119 E HA -0.038 4.090 4.350 -0.370 0.000 0.195 119 E C 0.464 176.802 176.600 -0.437 0.000 1.010 119 E CA 0.377 56.581 56.400 -0.325 0.000 0.856 119 E CB -0.396 29.114 29.700 -0.317 0.000 0.795 119 E HN 0.435 nan 8.360 nan 0.000 0.504 120 E N 0.346 120.244 120.200 -0.504 0.000 2.360 120 E HA 0.075 4.203 4.350 -0.370 0.000 0.269 120 E C -0.663 175.420 176.600 -0.862 0.000 1.022 120 E CA -0.270 55.638 56.400 -0.820 0.000 0.887 120 E CB 0.222 29.434 29.700 -0.814 0.000 0.990 120 E HN 0.090 nan 8.360 nan 0.000 0.426 121 F N 1.629 121.067 119.950 -0.854 0.000 2.891 121 F HA -0.173 4.127 4.527 -0.377 0.000 0.272 121 F C -1.569 173.391 175.800 -1.400 0.000 1.004 121 F CA -0.345 56.815 58.000 -1.400 0.000 0.938 121 F CB -0.858 37.699 39.000 -0.739 0.000 0.939 121 F HN 0.557 nan 8.300 nan 0.000 0.833 122 P HA -0.131 nan 4.420 nan 0.000 0.239 122 P C 0.923 178.037 177.300 -0.310 0.000 1.184 122 P CA 1.257 64.020 63.100 -0.561 0.000 0.760 122 P CB -0.268 31.197 31.700 -0.391 0.000 0.884 123 W N 0.420 121.737 121.300 0.028 0.000 3.290 123 W HA 0.174 4.626 4.660 -0.347 0.000 0.287 123 W C 0.412 176.978 176.519 0.077 0.000 1.288 123 W CA -0.075 57.287 57.345 0.029 0.000 1.725 123 W CB -1.868 27.587 29.460 -0.009 0.000 1.103 123 W HN -0.194 nan 8.180 nan 0.000 0.670 124 T N 0.687 115.291 114.554 0.084 0.000 2.928 124 T HA 0.494 4.621 4.350 -0.370 0.000 0.305 124 T C 0.059 174.889 174.700 0.217 0.000 1.035 124 T CA -0.035 62.187 62.100 0.204 0.000 1.145 124 T CB 1.450 70.436 68.868 0.197 0.000 0.963 124 T HN 0.317 nan 8.240 nan 0.000 0.545 125 A N 4.157 127.094 122.820 0.195 0.000 2.401 125 A HA 0.746 4.844 4.320 -0.370 0.000 0.310 125 A C -0.144 177.429 177.584 -0.019 0.000 1.075 125 A CA -1.197 50.883 52.037 0.073 0.000 0.746 125 A CB 1.369 20.413 19.000 0.073 0.000 1.277 125 A HN 0.903 nan 8.150 nan 0.000 0.425 126 M N 2.573 122.029 119.600 -0.241 0.000 2.205 126 M HA 0.424 4.682 4.480 -0.370 0.000 0.344 126 M C -0.926 175.324 176.300 -0.083 0.000 1.085 126 M CA -0.010 55.061 55.300 -0.382 0.000 1.001 126 M CB 1.272 33.193 32.600 -1.133 0.000 1.626 126 M HN 0.509 nan 8.290 nan 0.000 0.442 127 I N 2.347 122.948 120.570 0.051 0.000 2.315 127 I HA 0.407 4.355 4.170 -0.370 0.000 0.291 127 I C 0.666 176.796 176.117 0.022 0.000 1.006 127 I CA -0.391 60.914 61.300 0.008 0.000 1.265 127 I CB 1.246 39.209 38.000 -0.062 0.000 1.387 127 I HN 0.754 nan 8.210 nan 0.000 0.475 128 G N 5.712 114.411 108.800 -0.168 0.000 2.356 128 G HA2 0.590 4.327 3.960 -0.370 0.000 0.322 128 G HA3 0.590 4.327 3.960 -0.370 0.000 0.322 128 G C -1.307 173.217 174.900 -0.627 0.000 1.125 128 G CA -0.211 44.634 45.100 -0.424 0.000 0.885 128 G HN 0.402 nan 8.290 nan 0.000 0.467 129 Y N 0.016 120.221 120.300 -0.158 0.000 2.587 129 Y HA 0.687 5.014 4.550 -0.371 0.000 0.337 129 Y C 0.407 176.248 175.900 -0.099 0.000 1.065 129 Y CA -0.944 57.108 58.100 -0.079 0.000 1.126 129 Y CB 2.751 41.200 38.460 -0.018 0.000 1.279 129 Y HN 0.444 nan 8.280 nan 0.000 0.489 130 K N 2.229 122.694 120.400 0.108 0.000 2.615 130 K HA 0.287 4.385 4.320 -0.370 0.000 0.249 130 K C -1.237 175.415 176.600 0.087 0.000 0.977 130 K CA -0.731 55.585 56.287 0.047 0.000 0.833 130 K CB 0.726 33.216 32.500 -0.016 0.000 1.208 130 K HN 0.841 nan 8.250 nan 0.000 0.443 131 N N 1.305 120.073 118.700 0.113 0.000 2.366 131 N HA 0.014 4.532 4.740 -0.370 0.000 0.277 131 N C 0.652 176.203 175.510 0.068 0.000 1.275 131 N CA 0.115 53.222 53.050 0.094 0.000 0.964 131 N CB 0.513 39.057 38.487 0.096 0.000 1.167 131 N HN 0.459 nan 8.380 nan 0.000 0.568 132 S N -1.985 113.745 115.700 0.050 0.000 2.481 132 S HA -0.097 4.151 4.470 -0.370 0.000 0.231 132 S C 1.114 175.735 174.600 0.036 0.000 0.996 132 S CA 0.663 58.885 58.200 0.036 0.000 0.942 132 S CB -0.843 62.372 63.200 0.025 0.000 0.768 132 S HN 0.709 nan 8.310 nan 0.000 0.520 133 S N 0.981 116.710 115.700 0.049 0.000 2.572 133 S HA 0.315 4.563 4.470 -0.370 0.000 0.228 133 S C 0.270 174.916 174.600 0.076 0.000 0.963 133 S CA -0.352 57.879 58.200 0.051 0.000 0.939 133 S CB -0.389 62.836 63.200 0.041 0.000 0.804 133 S HN 0.357 nan 8.310 nan 0.000 0.480 134 N N -0.176 118.570 118.700 0.076 0.000 2.952 134 N HA -0.156 4.362 4.740 -0.370 0.000 0.245 134 N C -0.619 174.934 175.510 0.071 0.000 1.029 134 N CA 0.624 53.706 53.050 0.053 0.000 0.870 134 N CB -2.131 36.370 38.487 0.024 0.000 1.121 134 N HN 0.619 nan 8.380 nan 0.000 0.559 135 F N 2.198 122.135 119.950 -0.022 0.000 2.495 135 F HA 0.233 4.537 4.527 -0.370 0.000 0.365 135 F C 0.862 176.640 175.800 -0.037 0.000 1.090 135 F CA 0.143 58.126 58.000 -0.028 0.000 1.235 135 F CB 0.553 39.542 39.000 -0.019 0.000 1.119 135 F HN -0.050 nan 8.300 nan 0.000 0.562 136 E N 4.883 124.752 120.200 -0.551 0.000 2.227 136 E HA 0.428 4.556 4.350 -0.370 0.000 0.268 136 E C -1.318 175.003 176.600 -0.465 0.000 0.907 136 E CA -0.970 55.200 56.400 -0.383 0.000 0.786 136 E CB 2.151 31.613 29.700 -0.396 0.000 1.191 136 E HN 0.632 nan 8.360 nan 0.000 0.411 137 Q N 0.867 120.518 119.800 -0.249 0.000 2.527 137 Q HA 0.377 4.495 4.340 -0.370 0.000 0.280 137 Q C -1.541 174.367 176.000 -0.154 0.000 0.977 137 Q CA -0.856 54.833 55.803 -0.190 0.000 0.837 137 Q CB 0.717 29.522 28.738 0.112 0.000 1.454 137 Q HN 0.313 nan 8.270 nan 0.000 0.387 138 F N 1.202 121.182 119.950 0.049 0.000 2.445 138 F HA 0.595 4.901 4.527 -0.369 0.000 0.359 138 F C 0.739 176.577 175.800 0.063 0.000 1.101 138 F CA 0.154 58.157 58.000 0.006 0.000 1.177 138 F CB 1.713 40.600 39.000 -0.188 0.000 1.110 138 F HN 0.855 nan 8.300 nan 0.000 0.522 139 A N 2.007 125.061 122.820 0.390 0.000 2.661 139 A HA 0.524 4.622 4.320 -0.370 0.000 0.278 139 A C -0.328 177.391 177.584 0.225 0.000 1.090 139 A CA -0.078 52.115 52.037 0.260 0.000 0.969 139 A CB -0.184 18.912 19.000 0.160 0.000 1.240 139 A HN 0.713 nan 8.150 nan 0.000 0.578 140 c N -2.436 116.320 118.600 0.260 0.000 3.321 140 c HA 0.755 5.103 4.570 -0.370 0.000 0.329 140 c C 0.630 174.785 174.090 0.108 0.000 1.394 140 c CA -0.048 56.380 56.329 0.166 0.000 1.291 140 c CB 1.512 44.151 42.510 0.215 0.000 1.606 140 c HN 0.696 nan 8.230 nan 0.000 0.463 141 G N -0.287 108.563 108.800 0.084 0.000 3.013 141 G HA2 0.887 4.625 3.960 -0.370 0.000 0.278 141 G HA3 0.887 4.625 3.960 -0.370 0.000 0.278 141 G C -0.531 174.418 174.900 0.082 0.000 1.353 141 G CA 0.069 45.230 45.100 0.101 0.000 1.043 141 G HN 1.483 nan 8.290 nan 0.000 0.523 142 G N -1.713 107.153 108.800 0.109 0.000 2.495 142 G HA2 0.528 4.266 3.960 -0.370 0.000 0.294 142 G HA3 0.528 4.266 3.960 -0.370 0.000 0.294 142 G C -1.449 173.540 174.900 0.148 0.000 1.397 142 G CA -0.267 44.896 45.100 0.105 0.000 0.790 142 G HN 0.960 nan 8.290 nan 0.000 0.486 143 S N -0.499 115.291 115.700 0.150 0.000 2.561 143 S HA 0.512 4.760 4.470 -0.370 0.000 0.303 143 S C -0.646 174.061 174.600 0.178 0.000 1.110 143 S CA -0.501 57.816 58.200 0.195 0.000 1.034 143 S CB 1.692 64.989 63.200 0.161 0.000 1.010 143 S HN 0.788 nan 8.310 nan 0.000 0.482 144 L N 4.945 126.301 121.223 0.221 0.000 2.418 144 L HA 0.364 4.482 4.340 -0.370 0.000 0.274 144 L C 0.701 177.657 176.870 0.143 0.000 1.135 144 L CA 0.400 55.359 54.840 0.198 0.000 0.870 144 L CB 0.065 42.261 42.059 0.227 0.000 1.154 144 L HN 0.821 nan 8.230 nan 0.000 0.462 145 I N 1.132 121.784 120.570 0.136 0.000 4.035 145 I HA 0.401 4.349 4.170 -0.370 0.000 0.321 145 I C 0.091 176.263 176.117 0.091 0.000 1.289 145 I CA -0.054 61.286 61.300 0.067 0.000 1.236 145 I CB -0.008 38.026 38.000 0.055 0.000 1.076 145 I HN 0.709 nan 8.210 nan 0.000 0.418 146 N N 1.061 119.886 118.700 0.209 0.000 3.395 146 N HA -0.000 4.518 4.740 -0.370 0.000 0.293 146 N C -0.590 175.197 175.510 0.461 0.000 1.489 146 N CA -0.206 53.035 53.050 0.318 0.000 0.871 146 N CB -0.364 38.258 38.487 0.225 0.000 1.649 146 N HN 0.142 nan 8.380 nan 0.000 0.501 147 N N -1.515 117.416 118.700 0.386 0.000 2.521 147 N HA 0.046 4.563 4.740 -0.370 0.000 0.188 147 N C 0.598 176.144 175.510 0.059 0.000 1.146 147 N CA 0.172 53.290 53.050 0.114 0.000 0.893 147 N CB 0.260 38.594 38.487 -0.254 0.000 0.975 147 N HN 0.341 nan 8.380 nan 0.000 0.451 148 R N -1.054 119.520 120.500 0.124 0.000 2.556 148 R HA 0.299 4.417 4.340 -0.370 0.000 0.276 148 R C -1.256 174.894 176.300 -0.251 0.000 0.931 148 R CA 0.139 56.203 56.100 -0.060 0.000 1.061 148 R CB 0.473 30.737 30.300 -0.061 0.000 1.432 148 R HN 0.161 nan 8.270 nan 0.000 0.547 149 Y N -0.078 120.258 120.300 0.059 0.000 2.512 149 Y HA 0.478 4.807 4.550 -0.369 0.000 0.348 149 Y C -0.054 175.886 175.900 0.067 0.000 0.990 149 Y CA -1.466 56.661 58.100 0.046 0.000 1.033 149 Y CB 1.803 40.278 38.460 0.025 0.000 1.259 149 Y HN -0.081 nan 8.280 nan 0.000 0.461 150 I N 0.005 120.698 120.570 0.205 0.000 2.693 150 I HA 0.848 4.796 4.170 -0.370 0.000 0.303 150 I C -1.435 174.785 176.117 0.172 0.000 1.025 150 I CA -1.148 60.252 61.300 0.167 0.000 1.086 150 I CB 1.949 40.018 38.000 0.115 0.000 1.268 150 I HN 0.384 nan 8.210 nan 0.000 0.440 151 V N 4.300 124.301 119.914 0.145 0.000 2.513 151 V HA 0.700 4.598 4.120 -0.370 0.000 0.299 151 V C -0.216 175.938 176.094 0.099 0.000 1.035 151 V CA 0.284 62.666 62.300 0.136 0.000 0.889 151 V CB 1.790 33.697 31.823 0.140 0.000 0.988 151 V HN 1.064 nan 8.190 nan 0.000 0.440 152 T N 4.341 118.938 114.554 0.071 0.000 2.696 152 T HA 0.769 4.897 4.350 -0.370 0.000 0.291 152 T C -0.484 174.186 174.700 -0.050 0.000 1.095 152 T CA 0.121 62.230 62.100 0.015 0.000 1.026 152 T CB 1.647 70.518 68.868 0.004 0.000 1.390 152 T HN 1.224 nan 8.240 nan 0.000 0.513 153 A N 0.520 123.255 122.820 -0.141 0.000 2.340 153 A HA 0.686 4.784 4.320 -0.370 0.000 0.268 153 A C 1.550 178.951 177.584 -0.305 0.000 1.100 153 A CA 0.287 52.179 52.037 -0.242 0.000 0.803 153 A CB 0.017 18.785 19.000 -0.386 0.000 1.043 153 A HN 1.199 nan 8.150 nan 0.000 0.488 154 A N 0.833 123.403 122.820 -0.416 0.000 2.019 154 A HA -0.147 3.951 4.320 -0.370 0.000 0.219 154 A C 1.728 179.060 177.584 -0.421 0.000 1.164 154 A CA 1.729 53.434 52.037 -0.555 0.000 0.644 154 A CB -0.932 17.355 19.000 -1.188 0.000 0.805 154 A HN 1.070 nan 8.150 nan 0.000 0.449 155 H N -2.291 116.576 119.070 -0.338 0.000 2.546 155 H HA -0.002 4.331 4.556 -0.371 0.000 0.277 155 H C 1.525 176.832 175.328 -0.036 0.000 1.004 155 H CA 1.206 57.190 56.048 -0.107 0.000 1.231 155 H CB -0.650 29.073 29.762 -0.065 0.000 1.382 155 H HN 0.403 nan 8.280 nan 0.000 0.580 156 c N 1.476 119.866 118.600 -0.350 0.000 2.539 156 c HA 0.053 4.401 4.570 -0.370 0.000 0.268 156 c C 2.434 176.581 174.090 0.095 0.000 1.395 156 c CA 0.639 56.902 56.329 -0.111 0.000 1.757 156 c CB -0.586 41.852 42.510 -0.120 0.000 1.851 156 c HN 0.700 nan 8.230 nan 0.000 0.545 157 V N -3.265 116.671 119.914 0.037 0.000 3.432 157 V HA 0.698 4.596 4.120 -0.370 0.000 0.298 157 V C 0.299 176.454 176.094 0.101 0.000 1.464 157 V CA 0.431 62.786 62.300 0.092 0.000 1.046 157 V CB -0.589 31.265 31.823 0.052 0.000 0.887 157 V HN 0.264 nan 8.190 nan 0.000 0.441 158 A N -0.863 122.017 122.820 0.101 0.000 2.572 158 A HA 0.898 4.995 4.320 -0.370 0.000 0.295 158 A C 0.482 178.146 177.584 0.134 0.000 1.072 158 A CA 0.218 52.333 52.037 0.130 0.000 0.691 158 A CB 1.057 20.163 19.000 0.177 0.000 1.291 158 A HN 1.898 nan 8.150 nan 0.000 0.404 159 G N 1.035 109.901 108.800 0.110 0.000 2.514 159 G HA2 -0.280 3.458 3.960 -0.370 0.000 0.265 159 G HA3 -0.280 3.458 3.960 -0.370 0.000 0.265 159 G C 1.180 176.114 174.900 0.057 0.000 1.150 159 G CA 1.077 46.231 45.100 0.090 0.000 0.959 159 G HN 1.222 nan 8.290 nan 0.000 0.556 160 R N 0.113 120.645 120.500 0.053 0.000 2.096 160 R HA -0.069 4.049 4.340 -0.370 0.000 0.240 160 R C 2.816 179.108 176.300 -0.013 0.000 1.139 160 R CA 2.871 58.985 56.100 0.022 0.000 0.952 160 R CB -0.666 29.649 30.300 0.024 0.000 0.854 160 R HN 0.513 nan 8.270 nan 0.000 0.436 161 V N 1.494 121.389 119.914 -0.032 0.000 2.392 161 V HA -0.270 3.628 4.120 -0.370 0.000 0.249 161 V C 2.359 178.334 176.094 -0.199 0.000 1.059 161 V CA 1.730 63.928 62.300 -0.170 0.000 1.051 161 V CB -0.463 31.192 31.823 -0.279 0.000 0.658 161 V HN 0.367 nan 8.190 nan 0.000 0.455 162 L N 0.361 121.542 121.223 -0.070 0.000 2.141 162 L HA -0.140 3.978 4.340 -0.370 0.000 0.209 162 L C 2.787 179.658 176.870 0.002 0.000 1.094 162 L CA 1.805 56.645 54.840 0.000 0.000 0.763 162 L CB -0.631 41.465 42.059 0.062 0.000 0.908 162 L HN 0.473 nan 8.230 nan 0.000 0.437 163 R N -0.842 119.654 120.500 -0.006 0.000 2.140 163 R HA 0.029 4.147 4.340 -0.370 0.000 0.213 163 R C 1.882 178.172 176.300 -0.016 0.000 1.059 163 R CA 0.591 56.690 56.100 -0.002 0.000 1.000 163 R CB -0.504 29.799 30.300 0.005 0.000 0.910 163 R HN 0.098 nan 8.270 nan 0.000 0.455 164 V N 1.014 120.907 119.914 -0.035 0.000 2.649 164 V HA -0.061 3.837 4.120 -0.370 0.000 0.248 164 V C 1.925 177.993 176.094 -0.043 0.000 1.054 164 V CA 0.977 63.254 62.300 -0.039 0.000 1.073 164 V CB 0.590 32.390 31.823 -0.039 0.000 0.699 164 V HN 0.150 nan 8.190 nan 0.000 0.463 165 V N -1.425 118.447 119.914 -0.070 0.000 2.870 165 V HA 0.726 4.624 4.120 -0.370 0.000 0.232 165 V C 0.858 176.970 176.094 0.030 0.000 1.161 165 V CA 1.045 63.318 62.300 -0.046 0.000 1.204 165 V CB 0.465 32.173 31.823 -0.191 0.000 1.003 165 V HN 0.564 nan 8.190 nan 0.000 0.499 166 G N -0.897 107.916 108.800 0.023 0.000 2.324 166 G HA2 0.535 4.273 3.960 -0.370 0.000 0.293 166 G HA3 0.535 4.273 3.960 -0.370 0.000 0.293 166 G C -1.013 174.002 174.900 0.192 0.000 1.297 166 G CA -0.189 44.979 45.100 0.115 0.000 0.853 166 G HN 0.632 nan 8.290 nan 0.000 0.535 167 A N -0.483 122.433 122.820 0.161 0.000 2.466 167 A HA 0.571 4.668 4.320 -0.370 0.000 0.238 167 A C 0.785 178.491 177.584 0.203 0.000 1.074 167 A CA -0.133 52.000 52.037 0.160 0.000 0.774 167 A CB 0.202 19.250 19.000 0.081 0.000 1.015 167 A HN 1.212 nan 8.150 nan 0.000 0.498 168 L N 2.000 123.316 121.223 0.155 0.000 2.513 168 L HA 0.006 4.124 4.340 -0.370 0.000 0.272 168 L C 1.276 178.082 176.870 -0.106 0.000 1.187 168 L CA 0.298 55.109 54.840 -0.048 0.000 0.895 168 L CB 0.272 42.324 42.059 -0.011 0.000 1.147 168 L HN 1.048 nan 8.230 nan 0.000 0.483 169 N N 2.900 121.470 118.700 -0.217 0.000 2.663 169 N HA 0.105 4.623 4.740 -0.370 0.000 0.250 169 N C -0.512 174.912 175.510 -0.143 0.000 1.043 169 N CA -0.042 52.919 53.050 -0.149 0.000 0.929 169 N CB 0.983 39.383 38.487 -0.144 0.000 1.665 169 N HN 0.665 nan 8.380 nan 0.000 0.484 170 K N 0.124 120.417 120.400 -0.178 0.000 2.578 170 K HA 0.453 4.551 4.320 -0.370 0.000 0.287 170 K C -1.718 174.842 176.600 -0.066 0.000 1.010 170 K CA -0.775 55.451 56.287 -0.101 0.000 0.889 170 K CB 2.166 34.623 32.500 -0.072 0.000 1.514 170 K HN -0.188 nan 8.250 nan 0.000 0.424 171 V N 0.977 120.881 119.914 -0.016 0.000 2.531 171 V HA 0.474 4.372 4.120 -0.370 0.000 0.301 171 V C -0.732 175.372 176.094 0.017 0.000 1.034 171 V CA -0.794 61.508 62.300 0.003 0.000 0.865 171 V CB 1.574 33.388 31.823 -0.015 0.000 0.995 171 V HN 0.761 nan 8.190 nan 0.000 0.424 172 R N 4.680 125.171 120.500 -0.016 0.000 2.294 172 R HA 0.761 4.879 4.340 -0.370 0.000 0.319 172 R C -1.515 174.718 176.300 -0.112 0.000 0.984 172 R CA -0.491 55.553 56.100 -0.094 0.000 0.861 172 R CB 1.005 31.132 30.300 -0.288 0.000 1.104 172 R HN 0.712 nan 8.270 nan 0.000 0.451 173 L N 3.238 124.437 121.223 -0.040 0.000 2.333 173 L HA 0.511 4.628 4.340 -0.370 0.000 0.269 173 L C 0.935 177.819 176.870 0.024 0.000 1.010 173 L CA -0.394 54.456 54.840 0.015 0.000 0.818 173 L CB 2.081 44.179 42.059 0.066 0.000 1.306 173 L HN 1.031 nan 8.230 nan 0.000 0.430 174 G N 1.101 109.942 108.800 0.069 0.000 2.143 174 G HA2 -0.262 3.476 3.960 -0.370 0.000 0.249 174 G HA3 -0.262 3.476 3.960 -0.370 0.000 0.249 174 G C 0.014 174.958 174.900 0.073 0.000 0.981 174 G CA 0.290 45.445 45.100 0.093 0.000 0.665 174 G HN 0.642 nan 8.290 nan 0.000 0.528 175 E N -1.122 119.114 120.200 0.060 0.000 2.373 175 E HA 0.553 4.681 4.350 -0.370 0.000 0.263 175 E C 0.649 177.460 176.600 0.352 0.000 1.073 175 E CA -0.180 56.261 56.400 0.069 0.000 0.894 175 E CB 0.433 30.006 29.700 -0.213 0.000 1.008 175 E HN 0.319 nan 8.360 nan 0.000 0.420 176 W N 3.183 124.556 121.300 0.122 0.000 4.712 176 W HA 0.343 4.780 4.660 -0.373 0.000 0.191 176 W C -0.485 176.186 176.519 0.252 0.000 1.193 176 W CA 0.031 57.474 57.345 0.162 0.000 2.258 176 W CB 0.106 29.542 29.460 -0.039 0.000 0.953 176 W HN 0.490 nan 8.180 nan 0.000 0.923 177 N N 0.961 119.588 118.700 -0.121 0.000 2.501 177 N HA 0.150 4.668 4.740 -0.370 0.000 0.245 177 N C 0.705 176.165 175.510 -0.084 0.000 0.974 177 N CA 0.753 53.631 53.050 -0.287 0.000 0.941 177 N CB 1.502 39.731 38.487 -0.431 0.000 1.122 177 N HN 0.192 nan 8.380 nan 0.000 0.507 178 T N 0.105 114.609 114.554 -0.084 0.000 3.051 178 T HA -0.008 4.120 4.350 -0.370 0.000 0.269 178 T C 1.493 176.167 174.700 -0.042 0.000 1.127 178 T CA 0.833 62.869 62.100 -0.107 0.000 1.107 178 T CB 0.011 68.775 68.868 -0.172 0.000 0.898 178 T HN 0.365 nan 8.240 nan 0.000 0.517 179 A N 1.605 124.403 122.820 -0.037 0.000 2.067 179 A HA 0.290 4.387 4.320 -0.370 0.000 0.217 179 A C 1.571 179.154 177.584 -0.002 0.000 1.156 179 A CA 0.858 52.887 52.037 -0.013 0.000 0.683 179 A CB -0.432 18.557 19.000 -0.017 0.000 0.808 179 A HN 0.706 nan 8.150 nan 0.000 0.455 180 T N -3.088 111.466 114.554 0.000 0.000 2.916 180 T HA 0.594 4.722 4.350 -0.370 0.000 0.292 180 T C -1.501 173.220 174.700 0.035 0.000 1.055 180 T CA -0.488 61.628 62.100 0.027 0.000 1.009 180 T CB 2.125 71.024 68.868 0.053 0.000 1.118 180 T HN 0.053 nan 8.240 nan 0.000 0.497 181 D N 1.503 121.926 120.400 0.037 0.000 2.688 181 D HA 0.446 4.864 4.640 -0.370 0.000 0.210 181 D C -2.393 173.926 176.300 0.032 0.000 1.333 181 D CA -0.735 53.286 54.000 0.034 0.000 0.920 181 D CB 1.198 42.009 40.800 0.018 0.000 1.554 181 D HN 0.603 nan 8.370 nan 0.000 0.579 182 P HA 0.368 nan 4.420 nan 0.000 0.274 182 P C -0.909 176.447 177.300 0.092 0.000 1.256 182 P CA -0.329 62.798 63.100 0.045 0.000 0.795 182 P CB 0.660 32.379 31.700 0.031 0.000 1.038 183 D N 0.115 120.589 120.400 0.123 0.000 2.317 183 D HA 0.305 4.723 4.640 -0.370 0.000 0.234 183 D C -0.576 175.902 176.300 0.295 0.000 1.112 183 D CA 0.031 54.187 54.000 0.260 0.000 0.840 183 D CB 0.279 41.290 40.800 0.353 0.000 1.078 183 D HN 0.269 nan 8.370 nan 0.000 0.486 184 c N 3.170 121.973 118.600 0.337 0.000 2.507 184 c HA 0.731 5.079 4.570 -0.370 0.000 0.319 184 c C -0.787 173.537 174.090 0.390 0.000 1.208 184 c CA -0.981 55.517 56.329 0.281 0.000 1.619 184 c CB 0.077 42.653 42.510 0.111 0.000 2.230 184 c HN 0.609 nan 8.230 nan 0.000 0.492 185 Y N -0.611 119.699 120.300 0.017 0.000 2.562 185 Y HA 0.880 5.208 4.550 -0.369 0.000 0.345 185 Y C -0.002 175.896 175.900 -0.004 0.000 1.045 185 Y CA -0.851 57.258 58.100 0.015 0.000 1.028 185 Y CB 0.707 39.065 38.460 -0.171 0.000 1.297 185 Y HN 1.510 nan 8.280 nan 0.000 0.463 186 G N -0.031 108.827 108.800 0.096 0.000 2.719 186 G HA2 0.314 4.051 3.960 -0.370 0.000 0.686 186 G HA3 0.314 4.051 3.960 -0.370 0.000 0.686 186 G C 0.523 175.420 174.900 -0.006 0.000 1.201 186 G CA -0.106 45.005 45.100 0.017 0.000 0.768 186 G HN 1.700 nan 8.290 nan 0.000 0.629 187 A N 0.506 123.329 122.820 0.004 0.000 1.892 187 A HA 0.175 4.272 4.320 -0.370 0.000 0.218 187 A C 1.722 179.293 177.584 -0.022 0.000 1.188 187 A CA 2.453 54.489 52.037 -0.001 0.000 0.631 187 A CB -0.284 18.718 19.000 0.004 0.000 0.822 187 A HN 1.847 nan 8.150 nan 0.000 0.447 188 V N 1.421 121.311 119.914 -0.040 0.000 2.299 188 V HA 0.274 4.172 4.120 -0.370 0.000 0.255 188 V C 0.377 176.412 176.094 -0.099 0.000 1.100 188 V CA -0.507 61.759 62.300 -0.056 0.000 0.938 188 V CB 0.027 31.820 31.823 -0.050 0.000 1.139 188 V HN 0.508 nan 8.190 nan 0.000 0.490 189 R N 3.797 124.241 120.500 -0.094 0.000 2.491 189 R HA 0.519 4.637 4.340 -0.370 0.000 0.283 189 R C -0.828 175.359 176.300 -0.188 0.000 1.072 189 R CA 0.318 56.338 56.100 -0.132 0.000 1.048 189 R CB 1.128 31.387 30.300 -0.070 0.000 0.983 189 R HN 0.454 nan 8.270 nan 0.000 0.450 190 V N 4.667 124.381 119.914 -0.333 0.000 3.078 190 V HA 0.565 4.463 4.120 -0.370 0.000 0.311 190 V C -1.185 174.694 176.094 -0.358 0.000 1.138 190 V CA -0.671 61.419 62.300 -0.351 0.000 1.007 190 V CB 2.256 33.822 31.823 -0.428 0.000 1.045 190 V HN 0.962 nan 8.190 nan 0.000 0.432 191 c N 3.134 121.642 118.600 -0.154 0.000 2.507 191 c HA 0.618 4.965 4.570 -0.370 0.000 0.319 191 c C -0.015 174.096 174.090 0.035 0.000 1.208 191 c CA -1.008 55.316 56.329 -0.009 0.000 1.619 191 c CB 1.382 43.893 42.510 0.001 0.000 2.230 191 c HN 0.672 nan 8.230 nan 0.000 0.492 192 V N 5.254 125.201 119.914 0.056 0.000 2.493 192 V HA 0.065 3.963 4.120 -0.370 0.000 0.292 192 V C -0.788 175.222 176.094 -0.141 0.000 1.016 192 V CA -0.094 62.096 62.300 -0.184 0.000 1.097 192 V CB 0.553 32.110 31.823 -0.443 0.000 0.947 192 V HN 0.834 nan 8.190 nan 0.000 0.479 193 P HA 0.003 nan 4.420 nan 0.000 0.223 193 P C 0.042 177.320 177.300 -0.037 0.000 1.151 193 P CA 0.677 63.763 63.100 -0.022 0.000 0.787 193 P CB 0.341 32.070 31.700 0.047 0.000 0.788 194 D N 0.660 121.004 120.400 -0.095 0.000 2.303 194 D HA 0.174 4.592 4.640 -0.370 0.000 0.236 194 D C 0.058 176.313 176.300 -0.075 0.000 1.068 194 D CA -0.408 53.559 54.000 -0.055 0.000 0.830 194 D CB 1.652 42.453 40.800 0.002 0.000 1.109 194 D HN -0.044 nan 8.370 nan 0.000 0.496 195 K N 2.570 122.950 120.400 -0.033 0.000 2.382 195 K HA 0.208 4.306 4.320 -0.370 0.000 0.275 195 K C -2.296 174.292 176.600 -0.019 0.000 1.009 195 K CA -1.100 55.173 56.287 -0.025 0.000 0.970 195 K CB 0.363 32.857 32.500 -0.011 0.000 0.934 195 K HN 0.055 nan 8.250 nan 0.000 0.479 196 P HA -0.024 nan 4.420 nan 0.000 0.267 196 P C -0.823 176.472 177.300 -0.008 0.000 1.200 196 P CA 0.097 63.185 63.100 -0.019 0.000 0.772 196 P CB 0.277 31.950 31.700 -0.045 0.000 0.855 197 I N -1.405 119.165 120.570 -0.000 0.000 2.377 197 I HA 0.517 4.465 4.170 -0.370 0.000 0.293 197 I C -0.644 175.474 176.117 0.003 0.000 0.987 197 I CA -0.710 60.593 61.300 0.005 0.000 1.185 197 I CB 1.669 39.677 38.000 0.014 0.000 1.341 197 I HN -0.024 nan 8.210 nan 0.000 0.455 198 D N 7.424 127.828 120.400 0.007 0.000 2.349 198 D HA 0.470 4.888 4.640 -0.370 0.000 0.232 198 D C -0.527 175.771 176.300 -0.004 0.000 1.071 198 D CA -0.135 53.874 54.000 0.014 0.000 0.832 198 D CB 2.189 43.004 40.800 0.025 0.000 1.086 198 D HN 0.271 nan 8.370 nan 0.000 0.504 199 L N 1.430 122.648 121.223 -0.009 0.000 2.331 199 L HA 0.536 4.654 4.340 -0.370 0.000 0.275 199 L C 1.301 178.149 176.870 -0.036 0.000 1.022 199 L CA -0.827 53.999 54.840 -0.023 0.000 0.812 199 L CB 1.192 43.236 42.059 -0.025 0.000 1.257 199 L HN 0.291 nan 8.230 nan 0.000 0.435 200 G N 1.815 110.589 108.800 -0.043 0.000 2.599 200 G HA2 0.517 4.254 3.960 -0.370 0.000 0.264 200 G HA3 0.517 4.254 3.960 -0.370 0.000 0.264 200 G C -0.353 174.512 174.900 -0.059 0.000 1.200 200 G CA -0.438 44.632 45.100 -0.050 0.000 0.896 200 G HN 0.478 nan 8.290 nan 0.000 0.536 201 I N -0.028 120.507 120.570 -0.058 0.000 2.339 201 I HA 0.210 4.158 4.170 -0.370 0.000 0.290 201 I C 1.053 177.138 176.117 -0.054 0.000 0.994 201 I CA -0.198 61.066 61.300 -0.061 0.000 1.191 201 I CB 2.190 40.157 38.000 -0.055 0.000 1.343 201 I HN 0.801 nan 8.210 nan 0.000 0.458 202 E N 5.267 125.425 120.200 -0.069 0.000 2.086 202 E HA -0.022 4.105 4.350 -0.370 0.000 0.190 202 E C 0.087 176.666 176.600 -0.036 0.000 0.975 202 E CA 0.662 57.027 56.400 -0.058 0.000 0.813 202 E CB 0.550 30.201 29.700 -0.083 0.000 0.768 202 E HN 0.747 nan 8.360 nan 0.000 0.457 203 E N -1.533 118.646 120.200 -0.035 0.000 2.423 203 E HA 0.337 4.465 4.350 -0.370 0.000 0.280 203 E C -1.432 175.183 176.600 0.024 0.000 1.030 203 E CA -0.929 55.473 56.400 0.003 0.000 0.812 203 E CB 1.846 31.558 29.700 0.019 0.000 1.313 203 E HN -0.153 nan 8.360 nan 0.000 0.456 204 T N 1.582 116.166 114.554 0.050 0.000 2.861 204 T HA 0.529 4.657 4.350 -0.370 0.000 0.287 204 T C -0.463 174.301 174.700 0.106 0.000 1.003 204 T CA -0.583 61.563 62.100 0.077 0.000 0.977 204 T CB 0.647 69.553 68.868 0.063 0.000 0.996 204 T HN 0.397 nan 8.240 nan 0.000 0.448 205 I N 3.195 123.855 120.570 0.150 0.000 2.466 205 I HA 0.276 4.224 4.170 -0.370 0.000 0.279 205 I C 0.192 176.494 176.117 0.309 0.000 1.033 205 I CA -0.779 60.642 61.300 0.202 0.000 1.123 205 I CB 1.446 39.537 38.000 0.153 0.000 1.237 205 I HN 0.441 nan 8.210 nan 0.000 0.460 206 Q N 3.333 123.275 119.800 0.237 0.000 2.340 206 Q HA 0.206 4.324 4.340 -0.370 0.000 0.249 206 Q C -0.145 175.999 176.000 0.240 0.000 0.957 206 Q CA -0.519 55.399 55.803 0.191 0.000 0.882 206 Q CB 1.147 29.969 28.738 0.139 0.000 1.235 206 Q HN 0.471 nan 8.270 nan 0.000 0.439 207 H N 3.191 122.200 119.070 -0.101 0.000 2.964 207 H HA -0.027 4.306 4.556 -0.371 0.000 0.328 207 H C -1.445 173.845 175.328 -0.063 0.000 1.030 207 H CA -0.998 54.815 56.048 -0.392 0.000 1.445 207 H CB 0.891 30.212 29.762 -0.735 0.000 1.449 207 H HN 0.425 nan 8.280 nan 0.000 0.581 208 P HA -0.156 nan 4.420 nan 0.000 0.219 208 P C 0.256 177.631 177.300 0.124 0.000 1.146 208 P CA 1.180 64.294 63.100 0.023 0.000 0.808 208 P CB 0.425 32.100 31.700 -0.043 0.000 0.779 209 D N -2.364 118.199 120.400 0.272 0.000 2.339 209 D HA -0.005 4.412 4.640 -0.370 0.000 0.217 209 D C 0.498 176.943 176.300 0.241 0.000 1.050 209 D CA -0.149 53.944 54.000 0.155 0.000 0.856 209 D CB -0.486 40.229 40.800 -0.141 0.000 0.922 209 D HN 0.206 nan 8.370 nan 0.000 0.518 210 Y N 1.498 121.899 120.300 0.169 0.000 2.425 210 Y HA 0.195 4.523 4.550 -0.370 0.000 0.331 210 Y C -0.314 175.650 175.900 0.107 0.000 1.157 210 Y CA -0.175 58.009 58.100 0.140 0.000 1.372 210 Y CB 0.701 39.215 38.460 0.089 0.000 1.253 210 Y HN -0.349 nan 8.280 nan 0.000 0.536 211 V N 6.788 126.299 119.914 -0.671 0.000 2.350 211 V HA 0.118 4.016 4.120 -0.370 0.000 0.285 211 V C -0.576 175.056 176.094 -0.770 0.000 1.014 211 V CA -1.115 60.882 62.300 -0.504 0.000 0.831 211 V CB 1.119 32.804 31.823 -0.229 0.000 1.000 211 V HN 0.788 nan 8.190 nan 0.000 0.433 212 D N 4.175 124.315 120.400 -0.433 0.000 2.487 212 D HA 0.330 4.748 4.640 -0.370 0.000 0.243 212 D C 1.296 177.526 176.300 -0.118 0.000 1.154 212 D CA 1.942 55.854 54.000 -0.147 0.000 0.876 212 D CB 0.904 41.749 40.800 0.075 0.000 1.161 212 D HN 0.971 nan 8.370 nan 0.000 0.478 213 G N 2.680 111.441 108.800 -0.064 0.000 2.179 213 G HA2 -0.265 3.473 3.960 -0.370 0.000 0.260 213 G HA3 -0.265 3.473 3.960 -0.370 0.000 0.260 213 G C 0.398 175.258 174.900 -0.068 0.000 0.977 213 G CA 0.550 45.627 45.100 -0.040 0.000 0.641 213 G HN 1.106 nan 8.290 nan 0.000 0.533 214 S N -0.007 115.611 115.700 -0.138 0.000 2.579 214 S HA 0.519 4.767 4.470 -0.370 0.000 0.275 214 S C 1.488 176.046 174.600 -0.070 0.000 1.345 214 S CA 0.382 58.501 58.200 -0.135 0.000 1.031 214 S CB 1.631 64.705 63.200 -0.210 0.000 0.892 214 S HN 0.194 nan 8.310 nan 0.000 0.529 215 K N 1.714 122.056 120.400 -0.097 0.000 2.097 215 K HA -0.127 3.971 4.320 -0.370 0.000 0.206 215 K C 1.405 177.959 176.600 -0.076 0.000 1.049 215 K CA 2.051 58.291 56.287 -0.079 0.000 0.933 215 K CB -0.642 31.763 32.500 -0.159 0.000 0.717 215 K HN 0.948 nan 8.250 nan 0.000 0.442 216 D N -0.936 119.288 120.400 -0.294 0.000 2.327 216 D HA -0.010 4.408 4.640 -0.370 0.000 0.205 216 D C 0.099 176.353 176.300 -0.077 0.000 0.989 216 D CA -0.183 53.475 54.000 -0.570 0.000 0.873 216 D CB -0.079 39.831 40.800 -1.484 0.000 0.955 216 D HN -0.047 nan 8.370 nan 0.000 0.515 217 R N -0.420 120.077 120.500 -0.005 0.000 3.502 217 R HA -0.224 3.894 4.340 -0.370 0.000 0.266 217 R C -0.742 175.675 176.300 0.194 0.000 1.077 217 R CA 0.139 56.322 56.100 0.138 0.000 0.718 217 R CB -2.489 27.884 30.300 0.121 0.000 1.120 217 R HN 0.470 nan 8.270 nan 0.000 0.457 218 Y N 1.025 121.381 120.300 0.093 0.000 2.702 218 Y HA -0.132 4.195 4.550 -0.371 0.000 0.336 218 Y C 1.562 177.438 175.900 -0.039 0.000 1.235 218 Y CA 0.189 58.231 58.100 -0.096 0.000 1.492 218 Y CB 0.353 38.670 38.460 -0.238 0.000 1.308 218 Y HN 0.262 nan 8.280 nan 0.000 0.589 219 H N 0.339 119.530 119.070 0.202 0.000 2.880 219 H HA -0.198 4.135 4.556 -0.371 0.000 0.304 219 H C -0.660 174.568 175.328 -0.167 0.000 1.259 219 H CA 0.496 56.443 56.048 -0.168 0.000 1.153 219 H CB -1.533 28.026 29.762 -0.339 0.000 1.395 219 H HN 0.644 nan 8.280 nan 0.000 0.420 220 D N 1.176 121.559 120.400 -0.027 0.000 2.508 220 D HA 0.453 4.871 4.640 -0.370 0.000 0.224 220 D C 0.291 176.418 176.300 -0.287 0.000 1.171 220 D CA 0.052 53.962 54.000 -0.150 0.000 1.006 220 D CB -0.357 40.447 40.800 0.007 0.000 1.073 220 D HN 0.521 nan 8.370 nan 0.000 0.513 221 I N 0.977 121.315 120.570 -0.386 0.000 2.841 221 I HA 0.645 4.593 4.170 -0.370 0.000 0.298 221 I C -1.905 174.107 176.117 -0.175 0.000 1.304 221 I CA -0.562 60.559 61.300 -0.299 0.000 1.019 221 I CB 1.756 39.484 38.000 -0.454 0.000 1.282 221 I HN 0.271 nan 8.210 nan 0.000 0.432 222 A N 6.797 129.628 122.820 0.018 0.000 2.594 222 A HA 0.782 4.880 4.320 -0.370 0.000 0.295 222 A C -2.118 175.621 177.584 0.258 0.000 1.071 222 A CA -0.540 51.610 52.037 0.188 0.000 0.685 222 A CB 1.713 20.752 19.000 0.064 0.000 1.285 222 A HN 0.611 nan 8.150 nan 0.000 0.405 223 L N 1.355 122.764 121.223 0.309 0.000 2.325 223 L HA 0.605 4.722 4.340 -0.370 0.000 0.278 223 L C -0.787 176.204 176.870 0.201 0.000 1.023 223 L CA -0.429 54.551 54.840 0.234 0.000 0.811 223 L CB 1.658 43.804 42.059 0.145 0.000 1.249 223 L HN 0.593 nan 8.230 nan 0.000 0.431 224 I N 3.300 123.980 120.570 0.183 0.000 2.382 224 I HA 0.353 4.301 4.170 -0.370 0.000 0.286 224 I C -0.002 176.113 176.117 -0.003 0.000 1.002 224 I CA -0.485 60.866 61.300 0.085 0.000 1.135 224 I CB 1.559 39.580 38.000 0.035 0.000 1.288 224 I HN 0.546 nan 8.210 nan 0.000 0.448 225 R N 7.053 127.470 120.500 -0.139 0.000 2.267 225 R HA 0.446 4.564 4.340 -0.370 0.000 0.319 225 R C -0.768 175.352 176.300 -0.300 0.000 1.067 225 R CA -0.483 55.297 56.100 -0.534 0.000 0.936 225 R CB 0.583 30.588 30.300 -0.491 0.000 1.006 225 R HN 0.600 nan 8.270 nan 0.000 0.452 226 L N 3.645 124.682 121.223 -0.309 0.000 2.453 226 L HA 0.076 4.194 4.340 -0.370 0.000 0.261 226 L C 1.758 178.536 176.870 -0.153 0.000 1.179 226 L CA -0.022 54.716 54.840 -0.170 0.000 0.813 226 L CB 0.516 42.502 42.059 -0.122 0.000 1.110 226 L HN 0.759 nan 8.230 nan 0.000 0.466 227 N N 0.161 118.801 118.700 -0.100 0.000 2.309 227 N HA -0.044 4.474 4.740 -0.370 0.000 0.182 227 N C 0.112 175.578 175.510 -0.073 0.000 1.018 227 N CA 0.765 53.768 53.050 -0.078 0.000 0.876 227 N CB 0.323 38.776 38.487 -0.058 0.000 0.972 227 N HN 0.465 nan 8.380 nan 0.000 0.434 228 R N 0.197 120.652 120.500 -0.075 0.000 2.771 228 R HA 0.221 4.339 4.340 -0.370 0.000 0.274 228 R C -1.124 175.131 176.300 -0.075 0.000 0.987 228 R CA -0.640 55.422 56.100 -0.064 0.000 0.908 228 R CB 1.828 32.098 30.300 -0.050 0.000 1.213 228 R HN 0.057 nan 8.270 nan 0.000 0.468 229 Q N 1.488 121.244 119.800 -0.075 0.000 2.297 229 Q HA 0.162 4.280 4.340 -0.370 0.000 0.267 229 Q C -0.711 175.225 176.000 -0.106 0.000 1.006 229 Q CA -0.038 55.711 55.803 -0.091 0.000 0.896 229 Q CB 1.138 29.821 28.738 -0.091 0.000 1.186 229 Q HN 0.281 nan 8.270 nan 0.000 0.392 230 V N 4.895 124.733 119.914 -0.126 0.000 2.498 230 V HA 0.092 3.990 4.120 -0.370 0.000 0.279 230 V C -0.103 175.808 176.094 -0.305 0.000 1.048 230 V CA -0.193 62.032 62.300 -0.125 0.000 0.967 230 V CB 1.326 33.147 31.823 -0.003 0.000 0.988 230 V HN 0.765 nan 8.190 nan 0.000 0.473 231 E N 4.326 124.407 120.200 -0.198 0.000 2.227 231 E HA 0.367 4.495 4.350 -0.370 0.000 0.282 231 E C -1.047 175.493 176.600 -0.099 0.000 1.015 231 E CA -0.446 55.813 56.400 -0.235 0.000 0.823 231 E CB 0.979 30.623 29.700 -0.094 0.000 1.081 231 E HN 0.437 nan 8.360 nan 0.000 0.396 232 F N 1.646 121.623 119.950 0.045 0.000 2.410 232 F HA 0.208 4.516 4.527 -0.364 0.000 0.334 232 F C 1.334 177.159 175.800 0.041 0.000 1.134 232 F CA -0.458 57.572 58.000 0.051 0.000 1.227 232 F CB 0.830 39.865 39.000 0.059 0.000 1.194 232 F HN 0.402 nan 8.300 nan 0.000 0.571 233 T N -2.098 112.606 114.554 0.250 0.000 2.618 233 T HA 0.311 4.439 4.350 -0.370 0.000 0.286 233 T C 0.511 175.206 174.700 -0.009 0.000 1.027 233 T CA -0.788 61.386 62.100 0.123 0.000 1.063 233 T CB 0.888 69.856 68.868 0.166 0.000 1.440 233 T HN 0.231 nan 8.240 nan 0.000 0.505 234 N N -0.558 118.029 118.700 -0.188 0.000 2.520 234 N HA 0.103 4.621 4.740 -0.370 0.000 0.185 234 N C 0.530 175.616 175.510 -0.707 0.000 1.068 234 N CA 0.907 53.646 53.050 -0.519 0.000 0.911 234 N CB -0.463 37.540 38.487 -0.807 0.000 0.961 234 N HN 0.605 nan 8.380 nan 0.000 0.446 235 Y N -1.014 119.270 120.300 -0.028 0.000 2.453 235 Y HA 0.447 4.776 4.550 -0.369 0.000 0.247 235 Y C 0.095 175.974 175.900 -0.034 0.000 1.124 235 Y CA -0.273 57.791 58.100 -0.060 0.000 1.243 235 Y CB 0.987 39.424 38.460 -0.039 0.000 1.213 235 Y HN -0.157 nan 8.280 nan 0.000 0.523 236 I N 1.453 122.096 120.570 0.122 0.000 2.497 236 I HA 0.450 4.398 4.170 -0.370 0.000 0.284 236 I C -0.829 175.371 176.117 0.138 0.000 1.060 236 I CA -0.541 60.851 61.300 0.153 0.000 1.071 236 I CB 1.613 39.749 38.000 0.226 0.000 1.216 236 I HN -0.051 nan 8.210 nan 0.000 0.442 237 R N 5.973 126.485 120.500 0.019 0.000 2.663 237 R HA 0.479 4.597 4.340 -0.370 0.000 0.267 237 R C -2.991 173.244 176.300 -0.108 0.000 1.038 237 R CA -1.664 54.284 56.100 -0.253 0.000 0.886 237 R CB 2.822 33.081 30.300 -0.070 0.000 1.249 237 R HN 0.210 nan 8.270 nan 0.000 0.463 238 P HA 0.145 nan 4.420 nan 0.000 0.281 238 P C -0.652 176.537 177.300 -0.184 0.000 1.249 238 P CA -0.386 62.611 63.100 -0.171 0.000 0.810 238 P CB 1.389 32.921 31.700 -0.279 0.000 1.008 239 V N 2.859 122.564 119.914 -0.348 0.000 2.743 239 V HA 0.238 4.135 4.120 -0.370 0.000 0.301 239 V C 0.041 175.766 176.094 -0.614 0.000 1.057 239 V CA -0.430 61.340 62.300 -0.883 0.000 1.006 239 V CB 1.173 32.315 31.823 -1.135 0.000 1.024 239 V HN 0.703 nan 8.190 nan 0.000 0.473 240 c N 5.658 123.780 118.600 -0.798 0.000 2.595 240 c HA 0.485 4.833 4.570 -0.370 0.000 0.384 240 c C 0.155 173.936 174.090 -0.516 0.000 1.289 240 c CA -0.715 55.128 56.329 -0.810 0.000 2.372 240 c CB -0.212 41.277 42.510 -1.701 0.000 2.593 240 c HN 0.711 nan 8.230 nan 0.000 0.639 241 L N 2.639 123.712 121.223 -0.251 0.000 2.346 241 L HA 0.441 4.559 4.340 -0.370 0.000 0.274 241 L C -2.245 174.737 176.870 0.187 0.000 1.007 241 L CA -1.623 53.210 54.840 -0.012 0.000 0.818 241 L CB 1.321 43.386 42.059 0.010 0.000 1.284 241 L HN 0.358 nan 8.230 nan 0.000 0.424 242 P HA 0.079 nan 4.420 nan 0.000 0.272 242 P C -1.015 176.360 177.300 0.124 0.000 1.240 242 P CA -0.490 62.736 63.100 0.210 0.000 0.791 242 P CB 0.425 32.196 31.700 0.119 0.000 0.978 243 Q N 1.826 121.672 119.800 0.077 0.000 2.260 243 Q HA 0.161 4.279 4.340 -0.370 0.000 0.242 243 Q C -1.521 174.498 176.000 0.031 0.000 0.932 243 Q CA -1.779 54.054 55.803 0.049 0.000 0.891 243 Q CB -0.088 28.668 28.738 0.029 0.000 1.222 243 Q HN 0.316 nan 8.270 nan 0.000 0.453 244 P HA -0.106 nan 4.420 nan 0.000 0.225 244 P C 0.307 177.604 177.300 -0.006 0.000 1.148 244 P CA 1.178 64.283 63.100 0.008 0.000 0.779 244 P CB 0.436 32.138 31.700 0.003 0.000 0.780 245 N N -0.176 118.521 118.700 -0.006 0.000 2.336 245 N HA 0.024 4.542 4.740 -0.370 0.000 0.189 245 N C 0.238 175.735 175.510 -0.021 0.000 1.113 245 N CA 0.301 53.343 53.050 -0.014 0.000 0.858 245 N CB 0.328 38.807 38.487 -0.012 0.000 0.970 245 N HN 0.416 nan 8.380 nan 0.000 0.471 246 E N 1.242 121.428 120.200 -0.024 0.000 2.259 246 E HA 0.208 4.335 4.350 -0.370 0.000 0.281 246 E C -0.293 176.286 176.600 -0.035 0.000 1.027 246 E CA -0.124 56.251 56.400 -0.042 0.000 0.838 246 E CB 1.278 30.940 29.700 -0.063 0.000 1.066 246 E HN -0.008 nan 8.360 nan 0.000 0.401 247 E N 1.840 122.015 120.200 -0.041 0.000 2.199 247 E HA 0.225 4.353 4.350 -0.370 0.000 0.269 247 E C -0.414 176.160 176.600 -0.043 0.000 0.899 247 E CA -0.775 55.606 56.400 -0.032 0.000 0.772 247 E CB 2.295 31.981 29.700 -0.024 0.000 1.155 247 E HN 0.379 nan 8.360 nan 0.000 0.408 248 V N 0.396 120.288 119.914 -0.037 0.000 2.775 248 V HA 0.324 4.222 4.120 -0.370 0.000 0.299 248 V C 0.112 176.179 176.094 -0.045 0.000 1.062 248 V CA -0.568 61.703 62.300 -0.047 0.000 1.063 248 V CB 0.735 32.530 31.823 -0.046 0.000 0.994 248 V HN 0.527 nan 8.190 nan 0.000 0.483 249 Q N 2.202 121.970 119.800 -0.053 0.000 2.235 249 Q HA 0.571 4.688 4.340 -0.370 0.000 0.256 249 Q C -0.649 175.304 176.000 -0.078 0.000 0.951 249 Q CA -1.009 54.761 55.803 -0.056 0.000 0.890 249 Q CB 2.254 30.963 28.738 -0.048 0.000 1.279 249 Q HN 0.775 nan 8.270 nan 0.000 0.444 250 V N 1.722 121.568 119.914 -0.114 0.000 2.644 250 V HA 0.014 3.912 4.120 -0.370 0.000 0.305 250 V C 1.362 177.378 176.094 -0.130 0.000 1.053 250 V CA 1.996 64.182 62.300 -0.190 0.000 1.186 250 V CB 0.019 31.587 31.823 -0.425 0.000 0.895 250 V HN 1.165 nan 8.190 nan 0.000 0.490 251 G N 2.997 111.731 108.800 -0.109 0.000 2.241 251 G HA2 -0.276 3.462 3.960 -0.370 0.000 0.244 251 G HA3 -0.276 3.462 3.960 -0.370 0.000 0.244 251 G C 0.340 175.212 174.900 -0.047 0.000 0.998 251 G CA 0.366 45.428 45.100 -0.063 0.000 0.621 251 G HN 0.823 nan 8.290 nan 0.000 0.519 252 Q N 1.160 120.927 119.800 -0.054 0.000 2.337 252 Q HA 0.418 4.536 4.340 -0.370 0.000 0.270 252 Q C 0.421 176.396 176.000 -0.041 0.000 1.002 252 Q CA -0.099 55.676 55.803 -0.046 0.000 0.888 252 Q CB 0.311 29.016 28.738 -0.054 0.000 1.222 252 Q HN 0.457 nan 8.270 nan 0.000 0.400 253 R N 4.168 124.651 120.500 -0.028 0.000 2.312 253 R HA 0.456 4.574 4.340 -0.370 0.000 0.311 253 R C -0.578 175.713 176.300 -0.014 0.000 1.004 253 R CA -0.305 55.784 56.100 -0.018 0.000 0.902 253 R CB 0.703 31.003 30.300 -0.000 0.000 1.073 253 R HN 0.600 nan 8.270 nan 0.000 0.457 254 L N 0.647 121.854 121.223 -0.026 0.000 2.257 254 L HA 0.581 4.699 4.340 -0.370 0.000 0.257 254 L C -0.110 176.751 176.870 -0.016 0.000 1.033 254 L CA -0.976 53.849 54.840 -0.024 0.000 0.835 254 L CB 2.491 44.495 42.059 -0.092 0.000 1.398 254 L HN 0.485 nan 8.230 nan 0.000 0.429 255 T N 0.802 115.350 114.554 -0.011 0.000 2.809 255 T HA 0.381 4.509 4.350 -0.370 0.000 0.284 255 T C -0.794 173.826 174.700 -0.133 0.000 0.992 255 T CA -0.317 61.751 62.100 -0.053 0.000 0.957 255 T CB 2.043 70.891 68.868 -0.034 0.000 0.942 255 T HN 0.264 nan 8.240 nan 0.000 0.439 256 V N 4.911 124.758 119.914 -0.111 0.000 2.481 256 V HA 0.735 4.633 4.120 -0.370 0.000 0.286 256 V C -0.783 175.206 176.094 -0.174 0.000 1.042 256 V CA -0.173 62.080 62.300 -0.079 0.000 0.928 256 V CB 1.200 33.060 31.823 0.062 0.000 0.986 256 V HN 0.728 nan 8.190 nan 0.000 0.462 257 V N 6.175 125.968 119.914 -0.201 0.000 2.638 257 V HA 1.026 4.924 4.120 -0.370 0.000 0.306 257 V C 0.375 176.338 176.094 -0.218 0.000 1.052 257 V CA 0.417 62.525 62.300 -0.320 0.000 0.885 257 V CB 1.086 32.562 31.823 -0.578 0.000 0.999 257 V HN 1.300 nan 8.190 nan 0.000 0.424 258 G N 2.409 111.022 108.800 -0.313 0.000 2.335 258 G HA2 0.276 4.013 3.960 -0.370 0.000 0.291 258 G HA3 0.276 4.013 3.960 -0.370 0.000 0.291 258 G C -1.438 173.246 174.900 -0.359 0.000 1.261 258 G CA -0.486 44.468 45.100 -0.243 0.000 0.871 258 G HN 0.522 nan 8.290 nan 0.000 0.491 259 W N 1.063 122.299 121.300 -0.107 0.000 2.693 259 W HA 0.420 4.859 4.660 -0.369 0.000 0.415 259 W C 1.275 177.711 176.519 -0.139 0.000 0.932 259 W CA 0.123 57.386 57.345 -0.136 0.000 2.200 259 W CB 0.778 30.128 29.460 -0.184 0.000 1.188 259 W HN 1.690 nan 8.180 nan 0.000 0.665 260 G N 2.415 111.261 108.800 0.077 0.000 2.198 260 G HA2 -0.307 3.431 3.960 -0.370 0.000 0.260 260 G HA3 -0.307 3.431 3.960 -0.370 0.000 0.260 260 G C 0.366 175.289 174.900 0.039 0.000 1.025 260 G CA -0.255 44.888 45.100 0.071 0.000 0.769 260 G HN 0.089 nan 8.290 nan 0.000 0.507 261 R N 1.225 121.694 120.500 -0.051 0.000 4.071 261 R HA 0.326 4.444 4.340 -0.370 0.000 0.220 261 R C 0.855 177.199 176.300 0.073 0.000 1.614 261 R CA 0.708 56.710 56.100 -0.163 0.000 1.505 261 R CB -0.642 29.505 30.300 -0.255 0.000 1.384 261 R HN 0.675 nan 8.270 nan 0.000 0.758 262 T N -3.819 110.836 114.554 0.168 0.000 2.883 262 T HA 0.301 4.428 4.350 -0.370 0.000 0.284 262 T C 1.113 175.933 174.700 0.201 0.000 1.041 262 T CA -0.827 61.373 62.100 0.167 0.000 1.007 262 T CB 1.924 70.862 68.868 0.118 0.000 1.220 262 T HN 0.071 nan 8.240 nan 0.000 0.552 263 E N 0.669 120.954 120.200 0.142 0.000 2.130 263 E HA -0.124 4.004 4.350 -0.370 0.000 0.196 263 E C 1.822 178.478 176.600 0.094 0.000 0.998 263 E CA 2.190 58.657 56.400 0.111 0.000 0.806 263 E CB -0.324 29.429 29.700 0.088 0.000 0.738 263 E HN 0.898 nan 8.360 nan 0.000 0.459 264 T N -3.178 111.432 114.554 0.094 0.000 3.084 264 T HA 0.323 4.450 4.350 -0.370 0.000 0.270 264 T C 0.768 175.509 174.700 0.068 0.000 1.008 264 T CA 0.089 62.224 62.100 0.058 0.000 0.900 264 T CB 0.607 69.492 68.868 0.028 0.000 1.084 264 T HN 0.045 nan 8.240 nan 0.000 0.538 265 G N 0.894 109.771 108.800 0.128 0.000 2.606 265 G HA2 0.337 4.075 3.960 -0.370 0.000 0.252 265 G HA3 0.337 4.075 3.960 -0.370 0.000 0.252 265 G C 0.480 175.498 174.900 0.198 0.000 1.206 265 G CA -0.580 44.612 45.100 0.154 0.000 0.861 265 G HN 0.418 nan 8.290 nan 0.000 0.561 266 Q N -0.849 119.053 119.800 0.170 0.000 2.378 266 Q HA 0.006 4.124 4.340 -0.370 0.000 0.205 266 Q C -0.387 175.787 176.000 0.290 0.000 0.954 266 Q CA 0.048 55.950 55.803 0.165 0.000 0.901 266 Q CB 0.069 28.865 28.738 0.096 0.000 0.981 266 Q HN 0.533 nan 8.270 nan 0.000 0.483 267 Y N 0.854 121.197 120.300 0.073 0.000 3.091 267 Y HA -0.241 4.088 4.550 -0.369 0.000 0.189 267 Y C 0.200 176.160 175.900 0.101 0.000 1.520 267 Y CA 0.258 58.417 58.100 0.099 0.000 1.121 267 Y CB -2.297 36.213 38.460 0.084 0.000 1.411 267 Y HN 0.132 nan 8.280 nan 0.000 0.459 268 S N -1.475 114.332 115.700 0.178 0.000 2.579 268 S HA 0.303 4.551 4.470 -0.370 0.000 0.275 268 S C 1.391 176.100 174.600 0.183 0.000 1.345 268 S CA 0.033 58.309 58.200 0.126 0.000 1.031 268 S CB 1.708 64.935 63.200 0.045 0.000 0.892 268 S HN 0.654 nan 8.310 nan 0.000 0.529 269 T N 0.235 114.851 114.554 0.103 0.000 3.035 269 T HA 0.260 4.388 4.350 -0.370 0.000 0.259 269 T C 0.600 175.345 174.700 0.074 0.000 1.078 269 T CA 0.074 62.231 62.100 0.096 0.000 1.132 269 T CB -0.545 68.326 68.868 0.004 0.000 0.900 269 T HN 0.614 nan 8.240 nan 0.000 0.480 270 I N 1.807 122.304 120.570 -0.121 0.000 2.385 270 I HA 0.315 4.263 4.170 -0.370 0.000 0.294 270 I C 0.339 176.139 176.117 -0.529 0.000 0.988 270 I CA -1.124 59.915 61.300 -0.435 0.000 1.265 270 I CB 1.553 39.196 38.000 -0.595 0.000 1.388 270 I HN 0.051 nan 8.210 nan 0.000 0.480 271 K N 5.867 125.779 120.400 -0.813 0.000 2.484 271 K HA 0.014 4.112 4.320 -0.370 0.000 0.280 271 K C -0.612 175.652 176.600 -0.560 0.000 1.013 271 K CA 0.065 55.643 56.287 -1.181 0.000 1.029 271 K CB 0.503 32.467 32.500 -0.894 0.000 0.902 271 K HN 0.465 nan 8.250 nan 0.000 0.481 272 Q N 3.091 122.580 119.800 -0.517 0.000 2.301 272 Q HA 0.311 4.429 4.340 -0.370 0.000 0.267 272 Q C -0.888 174.990 176.000 -0.203 0.000 1.035 272 Q CA -0.673 54.979 55.803 -0.251 0.000 0.856 272 Q CB 2.089 30.711 28.738 -0.192 0.000 1.337 272 Q HN 0.598 nan 8.270 nan 0.000 0.450 273 K N 0.761 121.106 120.400 -0.091 0.000 2.397 273 K HA 0.780 4.878 4.320 -0.370 0.000 0.253 273 K C -1.076 175.499 176.600 -0.042 0.000 0.932 273 K CA -0.680 55.554 56.287 -0.089 0.000 0.795 273 K CB 1.431 33.978 32.500 0.078 0.000 1.159 273 K HN 0.394 nan 8.250 nan 0.000 0.424 274 L N 2.137 123.326 121.223 -0.056 0.000 2.438 274 L HA 0.565 4.683 4.340 -0.370 0.000 0.270 274 L C -0.688 176.176 176.870 -0.010 0.000 0.972 274 L CA -1.129 53.701 54.840 -0.018 0.000 0.831 274 L CB 2.260 44.309 42.059 -0.016 0.000 1.273 274 L HN 0.940 nan 8.230 nan 0.000 0.405 275 A N 3.077 125.904 122.820 0.012 0.000 2.366 275 A HA 0.725 4.823 4.320 -0.370 0.000 0.272 275 A C -0.274 177.315 177.584 0.008 0.000 1.135 275 A CA -0.387 51.659 52.037 0.016 0.000 0.804 275 A CB 0.783 19.802 19.000 0.032 0.000 1.064 275 A HN 0.630 nan 8.150 nan 0.000 0.499 276 V N 0.313 120.224 119.914 -0.004 0.000 2.841 276 V HA 0.827 4.725 4.120 -0.370 0.000 0.310 276 V C -3.023 173.060 176.094 -0.018 0.000 1.090 276 V CA -2.354 59.944 62.300 -0.004 0.000 0.930 276 V CB 2.176 34.001 31.823 0.004 0.000 1.014 276 V HN 0.737 nan 8.190 nan 0.000 0.425 277 P HA 0.367 nan 4.420 nan 0.000 0.284 277 P C -0.341 176.941 177.300 -0.030 0.000 1.253 277 P CA -0.280 62.808 63.100 -0.020 0.000 0.800 277 P CB 1.810 33.504 31.700 -0.009 0.000 0.961 278 V N 3.825 123.708 119.914 -0.051 0.000 2.614 278 V HA 0.195 4.092 4.120 -0.370 0.000 0.291 278 V C 1.004 177.055 176.094 -0.072 0.000 1.049 278 V CA 0.053 62.319 62.300 -0.057 0.000 1.038 278 V CB 0.975 32.755 31.823 -0.071 0.000 0.980 278 V HN 0.481 nan 8.190 nan 0.000 0.481 279 V N 2.153 122.037 119.914 -0.050 0.000 3.074 279 V HA 0.594 4.492 4.120 -0.370 0.000 0.314 279 V C -0.022 176.027 176.094 -0.074 0.000 1.117 279 V CA -1.105 61.153 62.300 -0.069 0.000 1.014 279 V CB 1.813 33.653 31.823 0.028 0.000 1.057 279 V HN 0.793 nan 8.190 nan 0.000 0.438 280 H N 1.648 120.740 119.070 0.036 0.000 3.034 280 H HA 0.172 4.509 4.556 -0.364 0.000 0.324 280 H C 1.547 176.903 175.328 0.047 0.000 1.015 280 H CA 0.782 56.852 56.048 0.036 0.000 1.429 280 H CB 1.475 31.255 29.762 0.030 0.000 1.429 280 H HN 1.035 nan 8.280 nan 0.000 0.585 281 A N 3.453 126.373 122.820 0.167 0.000 1.997 281 A HA -0.262 3.836 4.320 -0.370 0.000 0.221 281 A C 2.207 179.863 177.584 0.120 0.000 1.172 281 A CA 1.957 54.072 52.037 0.130 0.000 0.645 281 A CB -0.523 18.549 19.000 0.121 0.000 0.813 281 A HN 0.889 nan 8.150 nan 0.000 0.454 282 E N -0.173 120.097 120.200 0.117 0.000 2.204 282 E HA -0.253 3.875 4.350 -0.370 0.000 0.195 282 E C 1.836 178.483 176.600 0.078 0.000 0.990 282 E CA 1.256 57.705 56.400 0.081 0.000 0.821 282 E CB -0.196 29.535 29.700 0.051 0.000 0.750 282 E HN 0.809 nan 8.360 nan 0.000 0.477 283 Q N -0.765 119.094 119.800 0.099 0.000 2.436 283 Q HA -0.050 4.068 4.340 -0.370 0.000 0.209 283 Q C 1.432 177.478 176.000 0.076 0.000 0.965 283 Q CA 0.624 56.482 55.803 0.092 0.000 0.910 283 Q CB 0.168 28.971 28.738 0.108 0.000 0.980 283 Q HN 0.318 nan 8.270 nan 0.000 0.491 284 c N 0.210 118.839 118.600 0.049 0.000 2.614 284 c HA 0.320 4.668 4.570 -0.370 0.000 0.299 284 c C 2.216 176.260 174.090 -0.077 0.000 1.293 284 c CA -0.267 56.037 56.329 -0.042 0.000 1.713 284 c CB -1.222 41.237 42.510 -0.084 0.000 1.890 284 c HN 0.547 nan 8.230 nan 0.000 0.602 285 A N 2.360 125.182 122.820 0.003 0.000 1.873 285 A HA -0.244 3.854 4.320 -0.370 0.000 0.218 285 A C 2.067 179.601 177.584 -0.082 0.000 1.193 285 A CA 2.120 54.166 52.037 0.015 0.000 0.629 285 A CB -0.256 18.752 19.000 0.013 0.000 0.826 285 A HN 0.596 nan 8.150 nan 0.000 0.447 286 K N 0.042 120.332 120.400 -0.183 0.000 2.366 286 K HA 0.052 4.150 4.320 -0.370 0.000 0.198 286 K C 1.433 177.425 176.600 -1.014 0.000 1.044 286 K CA 1.379 57.408 56.287 -0.429 0.000 0.973 286 K CB -1.462 30.892 32.500 -0.243 0.000 0.767 286 K HN 0.375 nan 8.250 nan 0.000 0.475 287 T N 1.217 115.188 114.554 -0.972 0.000 2.759 287 T HA -0.098 4.030 4.350 -0.370 0.000 0.269 287 T C 1.201 175.119 174.700 -1.303 0.000 1.042 287 T CA 1.322 62.591 62.100 -1.386 0.000 1.140 287 T CB -0.458 67.909 68.868 -0.835 0.000 0.864 287 T HN 0.203 nan 8.240 nan 0.000 0.455 288 F N 1.081 120.466 119.950 -0.942 0.000 2.365 288 F HA 0.206 4.511 4.527 -0.371 0.000 0.300 288 F C 2.126 177.559 175.800 -0.612 0.000 1.090 288 F CA 0.416 57.805 58.000 -1.019 0.000 1.408 288 F CB -0.717 37.821 39.000 -0.770 0.000 1.060 288 F HN 0.315 nan 8.300 nan 0.000 0.534 289 G N 0.447 108.965 108.800 -0.469 0.000 2.179 289 G HA2 -0.041 3.697 3.960 -0.370 0.000 0.257 289 G HA3 -0.041 3.697 3.960 -0.370 0.000 0.257 289 G C -0.069 174.735 174.900 -0.160 0.000 1.010 289 G CA 0.071 44.985 45.100 -0.310 0.000 0.736 289 G HN 0.858 nan 8.290 nan 0.000 0.513 290 A N -1.298 121.428 122.820 -0.156 0.000 2.517 290 A HA 1.006 5.104 4.320 -0.370 0.000 0.297 290 A C 0.112 177.620 177.584 -0.127 0.000 1.050 290 A CA 0.497 52.463 52.037 -0.118 0.000 0.694 290 A CB 0.977 19.911 19.000 -0.110 0.000 1.277 290 A HN 2.078 nan 8.150 nan 0.000 0.400 291 A N 0.534 123.291 122.820 -0.105 0.000 2.386 291 A HA 0.610 4.708 4.320 -0.370 0.000 0.248 291 A C 1.553 179.067 177.584 -0.116 0.000 1.082 291 A CA 0.746 52.726 52.037 -0.095 0.000 0.789 291 A CB -0.178 18.781 19.000 -0.068 0.000 1.025 291 A HN 2.861 nan 8.150 nan 0.000 0.490 292 G N -0.223 108.513 108.800 -0.106 0.000 2.179 292 G HA2 -0.184 3.554 3.960 -0.370 0.000 0.260 292 G HA3 -0.184 3.554 3.960 -0.370 0.000 0.260 292 G C 0.253 175.052 174.900 -0.169 0.000 0.977 292 G CA 0.213 45.246 45.100 -0.110 0.000 0.641 292 G HN 1.395 nan 8.290 nan 0.000 0.533 293 V N 2.319 122.061 119.914 -0.287 0.000 2.508 293 V HA 0.372 4.270 4.120 -0.370 0.000 0.281 293 V C 1.167 177.026 176.094 -0.391 0.000 1.041 293 V CA 0.110 62.101 62.300 -0.515 0.000 1.016 293 V CB 1.231 32.368 31.823 -1.143 0.000 0.984 293 V HN 0.600 nan 8.190 nan 0.000 0.478 294 R N 4.577 124.951 120.500 -0.210 0.000 2.357 294 R HA 0.436 4.554 4.340 -0.370 0.000 0.296 294 R C -1.031 175.305 176.300 0.060 0.000 1.052 294 R CA -0.629 55.445 56.100 -0.043 0.000 0.988 294 R CB 1.250 31.549 30.300 -0.003 0.000 1.025 294 R HN 0.468 nan 8.270 nan 0.000 0.469 295 V N 6.006 126.021 119.914 0.169 0.000 2.421 295 V HA 0.127 4.025 4.120 -0.370 0.000 0.271 295 V C 1.035 177.225 176.094 0.160 0.000 1.031 295 V CA 0.055 62.526 62.300 0.285 0.000 1.032 295 V CB 0.066 32.047 31.823 0.264 0.000 1.009 295 V HN 0.771 nan 8.190 nan 0.000 0.477 296 R N 2.553 123.138 120.500 0.143 0.000 2.649 296 R HA 0.164 4.282 4.340 -0.370 0.000 0.270 296 R C 1.702 178.005 176.300 0.005 0.000 1.105 296 R CA -0.004 56.066 56.100 -0.050 0.000 1.193 296 R CB 0.351 30.438 30.300 -0.354 0.000 1.120 296 R HN 0.676 nan 8.270 nan 0.000 0.561 297 S N 0.062 115.739 115.700 -0.039 0.000 2.442 297 S HA -0.107 4.141 4.470 -0.370 0.000 0.236 297 S C 1.343 175.949 174.600 0.010 0.000 1.007 297 S CA 1.709 59.903 58.200 -0.011 0.000 0.965 297 S CB -0.018 63.160 63.200 -0.035 0.000 0.773 297 S HN 0.695 nan 8.310 nan 0.000 0.504 298 S N -0.227 115.478 115.700 0.009 0.000 2.605 298 S HA 0.323 4.571 4.470 -0.370 0.000 0.217 298 S C 0.263 174.963 174.600 0.167 0.000 0.958 298 S CA -0.518 57.724 58.200 0.071 0.000 0.919 298 S CB 0.053 63.289 63.200 0.060 0.000 0.780 298 S HN 0.524 nan 8.310 nan 0.000 0.507 299 Q N 0.697 120.590 119.800 0.156 0.000 2.345 299 Q HA 0.680 4.797 4.340 -0.370 0.000 0.268 299 Q C -1.612 174.496 176.000 0.182 0.000 1.054 299 Q CA -0.935 54.995 55.803 0.211 0.000 0.835 299 Q CB 2.186 31.091 28.738 0.279 0.000 1.339 299 Q HN 0.312 nan 8.270 nan 0.000 0.447 300 L N 1.109 122.460 121.223 0.212 0.000 2.362 300 L HA 0.550 4.668 4.340 -0.370 0.000 0.275 300 L C -1.607 175.401 176.870 0.231 0.000 0.998 300 L CA -0.671 54.276 54.840 0.178 0.000 0.820 300 L CB 1.831 43.973 42.059 0.138 0.000 1.270 300 L HN 0.835 nan 8.230 nan 0.000 0.415 301 c N 5.299 123.993 118.600 0.158 0.000 2.273 301 c HA 0.946 5.293 4.570 -0.370 0.000 0.328 301 c C -0.038 174.134 174.090 0.136 0.000 1.275 301 c CA 0.162 56.586 56.329 0.157 0.000 1.704 301 c CB -0.666 41.907 42.510 0.106 0.000 2.326 301 c HN 1.083 nan 8.230 nan 0.000 0.517 302 A N 4.970 127.913 122.820 0.206 0.000 2.488 302 A HA 0.934 5.032 4.320 -0.370 0.000 0.298 302 A C 0.059 177.749 177.584 0.176 0.000 1.044 302 A CA 0.472 52.581 52.037 0.119 0.000 0.693 302 A CB 0.975 19.942 19.000 -0.055 0.000 1.272 302 A HN 2.482 nan 8.150 nan 0.000 0.402 303 G N 0.430 109.289 108.800 0.098 0.000 2.317 303 G HA2 0.632 4.370 3.960 -0.370 0.000 0.196 303 G HA3 0.632 4.370 3.960 -0.370 0.000 0.196 303 G C 1.037 175.978 174.900 0.069 0.000 1.255 303 G CA 1.032 46.187 45.100 0.091 0.000 1.243 303 G HN 3.079 nan 8.290 nan 0.000 0.535 304 G N -0.887 107.952 108.800 0.066 0.000 2.582 304 G HA2 0.256 3.994 3.960 -0.370 0.000 0.222 304 G HA3 0.256 3.994 3.960 -0.370 0.000 0.222 304 G C 0.831 175.753 174.900 0.037 0.000 1.311 304 G CA 0.995 46.131 45.100 0.060 0.000 0.915 304 G HN 1.817 nan 8.290 nan 0.000 0.528 305 E N 0.303 120.527 120.200 0.039 0.000 2.171 305 E HA -0.156 3.972 4.350 -0.370 0.000 0.197 305 E C 1.670 178.282 176.600 0.020 0.000 0.997 305 E CA 1.589 58.006 56.400 0.027 0.000 0.810 305 E CB -0.191 29.529 29.700 0.034 0.000 0.738 305 E HN 0.491 nan 8.360 nan 0.000 0.467 306 K N -0.617 119.797 120.400 0.023 0.000 2.493 306 K HA 0.244 4.342 4.320 -0.370 0.000 0.207 306 K C -0.011 176.599 176.600 0.016 0.000 1.033 306 K CA 0.294 56.592 56.287 0.019 0.000 1.161 306 K CB 1.083 33.596 32.500 0.021 0.000 0.873 306 K HN 0.045 nan 8.250 nan 0.000 0.491 307 A N 0.847 123.676 122.820 0.015 0.000 2.676 307 A HA 0.153 4.251 4.320 -0.370 0.000 0.258 307 A C 0.591 178.179 177.584 0.006 0.000 0.898 307 A CA -0.418 51.628 52.037 0.014 0.000 1.087 307 A CB 0.166 19.180 19.000 0.023 0.000 1.214 307 A HN 0.069 nan 8.150 nan 0.000 0.474 308 K N 0.888 121.287 120.400 -0.001 0.000 2.442 308 K HA -0.100 3.998 4.320 -0.370 0.000 0.198 308 K C 0.611 177.202 176.600 -0.014 0.000 1.042 308 K CA 1.289 57.567 56.287 -0.014 0.000 0.958 308 K CB 0.130 32.620 32.500 -0.017 0.000 0.766 308 K HN 0.752 nan 8.250 nan 0.000 0.474 309 D N -0.777 119.620 120.400 -0.005 0.000 2.340 309 D HA 0.004 4.422 4.640 -0.370 0.000 0.217 309 D C 0.449 176.748 176.300 -0.001 0.000 1.081 309 D CA 0.149 54.148 54.000 -0.003 0.000 0.842 309 D CB 0.460 41.261 40.800 0.002 0.000 0.934 309 D HN -0.199 nan 8.370 nan 0.000 0.511 310 S N -0.057 115.644 115.700 0.002 0.000 2.663 310 S HA 0.175 4.423 4.470 -0.370 0.000 0.243 310 S C 0.215 174.822 174.600 0.012 0.000 1.009 310 S CA -0.572 57.633 58.200 0.008 0.000 0.988 310 S CB -0.020 63.189 63.200 0.015 0.000 0.896 310 S HN 0.324 nan 8.310 nan 0.000 0.502 311 c N 2.675 121.276 118.600 0.002 0.000 2.585 311 c HA 0.709 5.057 4.570 -0.370 0.000 0.406 311 c C 1.330 175.425 174.090 0.008 0.000 1.312 311 c CA 0.100 56.432 56.329 0.005 0.000 1.924 311 c CB -0.336 42.162 42.510 -0.019 0.000 2.578 311 c HN 0.751 nan 8.230 nan 0.000 0.580 312 G N 1.481 110.294 108.800 0.021 0.000 2.392 312 G HA2 0.629 4.367 3.960 -0.370 0.000 0.260 312 G HA3 0.629 4.367 3.960 -0.370 0.000 0.260 312 G C -0.364 174.555 174.900 0.031 0.000 1.226 312 G CA 0.424 45.533 45.100 0.015 0.000 0.913 312 G HN 1.828 nan 8.290 nan 0.000 0.483 313 G N -0.990 107.815 108.800 0.008 0.000 2.860 313 G HA2 0.294 4.032 3.960 -0.370 0.000 0.553 313 G HA3 0.294 4.032 3.960 -0.370 0.000 0.553 313 G C -1.133 173.801 174.900 0.056 0.000 1.439 313 G CA 0.289 45.408 45.100 0.031 0.000 0.879 313 G HN 0.972 nan 8.290 nan 0.000 0.545 314 D N -0.338 120.108 120.400 0.076 0.000 2.340 314 D HA 0.593 5.011 4.640 -0.370 0.000 0.240 314 D C 0.396 176.739 176.300 0.073 0.000 1.001 314 D CA -0.324 53.726 54.000 0.082 0.000 0.888 314 D CB 1.668 42.537 40.800 0.115 0.000 1.310 314 D HN 0.467 nan 8.370 nan 0.000 0.474 315 S N -0.157 115.590 115.700 0.079 0.000 2.563 315 S HA 0.333 4.581 4.470 -0.370 0.000 0.294 315 S C 1.412 176.002 174.600 -0.016 0.000 1.279 315 S CA 0.956 59.200 58.200 0.074 0.000 1.069 315 S CB 0.378 63.675 63.200 0.163 0.000 0.828 315 S HN 0.741 nan 8.310 nan 0.000 0.497 316 G N 2.684 111.456 108.800 -0.046 0.000 2.205 316 G HA2 -0.206 3.532 3.960 -0.370 0.000 0.261 316 G HA3 -0.206 3.532 3.960 -0.370 0.000 0.261 316 G C 0.418 175.343 174.900 0.043 0.000 0.980 316 G CA -0.003 45.068 45.100 -0.048 0.000 0.632 316 G HN 1.105 nan 8.290 nan 0.000 0.533 317 G N 0.441 109.287 108.800 0.076 0.000 2.562 317 G HA2 0.645 4.382 3.960 -0.370 0.000 0.275 317 G HA3 0.645 4.382 3.960 -0.370 0.000 0.275 317 G C -1.944 173.040 174.900 0.140 0.000 1.196 317 G CA -0.530 44.638 45.100 0.114 0.000 0.908 317 G HN 0.271 nan 8.290 nan 0.000 0.524 318 P HA 0.236 nan 4.420 nan 0.000 0.275 318 P C -0.918 176.439 177.300 0.094 0.000 1.228 318 P CA -0.409 62.764 63.100 0.121 0.000 0.786 318 P CB 1.707 33.489 31.700 0.136 0.000 0.927 319 L N 4.192 125.456 121.223 0.068 0.000 2.349 319 L HA 0.449 4.567 4.340 -0.370 0.000 0.278 319 L C -1.127 175.723 176.870 -0.035 0.000 0.996 319 L CA -0.512 54.287 54.840 -0.068 0.000 0.825 319 L CB 0.840 42.689 42.059 -0.349 0.000 1.243 319 L HN 0.211 nan 8.230 nan 0.000 0.412 320 L N 4.898 126.119 121.223 -0.003 0.000 2.329 320 L HA 0.876 4.994 4.340 -0.370 0.000 0.279 320 L C -0.028 176.930 176.870 0.147 0.000 1.014 320 L CA -0.794 54.118 54.840 0.120 0.000 0.814 320 L CB 1.835 44.045 42.059 0.253 0.000 1.257 320 L HN 0.733 nan 8.230 nan 0.000 0.424 321 A N 1.901 124.815 122.820 0.157 0.000 2.292 321 A HA 0.426 4.524 4.320 -0.370 0.000 0.319 321 A C -0.400 177.238 177.584 0.089 0.000 1.206 321 A CA -0.443 51.651 52.037 0.096 0.000 0.835 321 A CB 0.871 19.874 19.000 0.006 0.000 1.164 321 A HN 0.771 nan 8.150 nan 0.000 0.505 322 E N 2.811 122.979 120.200 -0.052 0.000 2.044 322 E HA 0.274 4.402 4.350 -0.370 0.000 0.282 322 E C 0.127 176.584 176.600 -0.238 0.000 1.031 322 E CA -0.295 55.862 56.400 -0.406 0.000 0.824 322 E CB 0.360 29.777 29.700 -0.472 0.000 1.076 322 E HN 0.674 nan 8.360 nan 0.000 0.395 323 R N 1.867 122.250 120.500 -0.194 0.000 2.524 323 R HA 0.509 4.627 4.340 -0.370 0.000 0.236 323 R C 0.046 176.274 176.300 -0.120 0.000 1.240 323 R CA -0.611 55.385 56.100 -0.174 0.000 1.111 323 R CB 0.399 30.514 30.300 -0.309 0.000 1.436 323 R HN 0.529 nan 8.270 nan 0.000 0.573 324 A N 1.572 124.339 122.820 -0.090 0.000 2.555 324 A HA -0.030 4.068 4.320 -0.370 0.000 0.233 324 A C 0.109 177.699 177.584 0.010 0.000 1.060 324 A CA 0.105 52.118 52.037 -0.040 0.000 0.759 324 A CB -0.180 18.802 19.000 -0.029 0.000 0.995 324 A HN 0.898 nan 8.150 nan 0.000 0.506 325 N N 0.359 119.073 118.700 0.023 0.000 2.747 325 N HA -0.224 4.294 4.740 -0.370 0.000 0.249 325 N C -0.084 175.491 175.510 0.108 0.000 1.107 325 N CA 1.291 54.386 53.050 0.076 0.000 0.707 325 N CB -1.645 36.920 38.487 0.130 0.000 1.054 325 N HN 0.884 nan 8.380 nan 0.000 0.555 326 Q N -2.163 117.637 119.800 0.000 0.000 2.461 326 Q HA -0.289 3.829 4.340 -0.370 0.000 0.273 326 Q C -0.009 175.938 176.000 -0.087 0.000 1.163 326 Q CA 1.177 56.931 55.803 -0.081 0.000 0.929 326 Q CB -1.151 27.627 28.738 0.066 0.000 1.334 326 Q HN 0.702 nan 8.270 nan 0.000 0.499 327 Q N 0.300 120.043 119.800 -0.096 0.000 2.303 327 Q HA 0.459 4.577 4.340 -0.370 0.000 0.257 327 Q C -1.002 174.914 176.000 -0.139 0.000 0.941 327 Q CA -0.405 55.307 55.803 -0.151 0.000 0.931 327 Q CB 0.646 29.286 28.738 -0.162 0.000 1.215 327 Q HN 0.142 nan 8.270 nan 0.000 0.437 328 F N 3.375 123.257 119.950 -0.114 0.000 2.394 328 F HA 0.436 4.748 4.527 -0.357 0.000 0.340 328 F C -0.464 175.131 175.800 -0.341 0.000 1.105 328 F CA -0.255 57.705 58.000 -0.067 0.000 1.124 328 F CB 0.781 39.779 39.000 -0.002 0.000 1.145 328 F HN 0.459 nan 8.300 nan 0.000 0.505 329 F N 2.823 122.726 119.950 -0.079 0.000 2.520 329 F HA 0.409 4.905 4.527 -0.052 0.000 0.322 329 F C -0.454 175.286 175.800 -0.099 0.000 1.103 329 F CA -1.080 56.837 58.000 -0.139 0.000 0.926 329 F CB 1.640 40.573 39.000 -0.111 0.000 1.154 329 F HN 0.128 nan 8.300 nan 0.000 0.453 330 L N 4.069 125.289 121.223 -0.004 0.000 2.404 330 L HA 0.279 4.397 4.340 -0.370 0.000 0.277 330 L C 1.176 178.090 176.870 0.073 0.000 1.184 330 L CA 0.484 55.327 54.840 0.006 0.000 1.013 330 L CB -0.342 41.691 42.059 -0.043 0.000 1.318 330 L HN 0.525 nan 8.230 nan 0.000 0.435 331 E N 2.515 122.756 120.200 0.068 0.000 2.158 331 E HA 0.187 4.315 4.350 -0.370 0.000 0.191 331 E C 0.727 177.364 176.600 0.061 0.000 0.982 331 E CA 0.765 57.197 56.400 0.054 0.000 0.823 331 E CB 0.328 30.032 29.700 0.006 0.000 0.766 331 E HN 0.684 nan 8.360 nan 0.000 0.468 332 G N 0.370 109.205 108.800 0.057 0.000 2.692 332 G HA2 0.521 4.259 3.960 -0.370 0.000 0.291 332 G HA3 0.521 4.259 3.960 -0.370 0.000 0.291 332 G C -1.541 173.485 174.900 0.210 0.000 1.423 332 G CA -0.757 44.425 45.100 0.138 0.000 0.843 332 G HN 0.042 nan 8.290 nan 0.000 0.486 333 L N -1.502 119.888 121.223 0.280 0.000 2.354 333 L HA 0.852 4.970 4.340 -0.370 0.000 0.264 333 L C -0.147 176.867 176.870 0.240 0.000 1.008 333 L CA -1.423 53.572 54.840 0.259 0.000 0.819 333 L CB 1.682 43.819 42.059 0.132 0.000 1.339 333 L HN 0.326 nan 8.230 nan 0.000 0.420 334 V N 1.733 121.716 119.914 0.116 0.000 2.450 334 V HA 0.129 4.027 4.120 -0.370 0.000 0.281 334 V C 1.126 177.185 176.094 -0.059 0.000 1.019 334 V CA 1.016 63.222 62.300 -0.157 0.000 1.062 334 V CB 0.346 32.112 31.823 -0.094 0.000 0.979 334 V HN 1.070 nan 8.190 nan 0.000 0.477 335 S N 4.702 120.325 115.700 -0.128 0.000 2.620 335 S HA 0.325 4.573 4.470 -0.370 0.000 0.234 335 S C 0.261 174.611 174.600 -0.416 0.000 1.064 335 S CA 0.027 58.168 58.200 -0.097 0.000 0.920 335 S CB 0.229 63.412 63.200 -0.028 0.000 0.826 335 S HN 0.465 nan 8.310 nan 0.000 0.557 336 F N 1.871 121.713 119.950 -0.181 0.000 2.460 336 F HA 0.615 4.918 4.527 -0.373 0.000 0.341 336 F C 0.802 176.503 175.800 -0.164 0.000 1.130 336 F CA -0.874 57.016 58.000 -0.184 0.000 0.962 336 F CB 1.290 40.130 39.000 -0.266 0.000 1.171 336 F HN 0.224 nan 8.300 nan 0.000 0.436 337 G N 1.774 110.614 108.800 0.067 0.000 2.432 337 G HA2 0.403 4.141 3.960 -0.370 0.000 0.239 337 G HA3 0.403 4.141 3.960 -0.370 0.000 0.239 337 G C -0.067 174.903 174.900 0.117 0.000 1.291 337 G CA -0.369 44.754 45.100 0.040 0.000 0.863 337 G HN 0.905 nan 8.290 nan 0.000 0.560 338 A N 1.575 124.432 122.820 0.061 0.000 2.425 338 A HA 0.637 4.735 4.320 -0.370 0.000 0.242 338 A C 0.917 178.451 177.584 -0.083 0.000 1.077 338 A CA 0.543 52.614 52.037 0.057 0.000 0.781 338 A CB 0.229 19.272 19.000 0.072 0.000 1.020 338 A HN 1.496 nan 8.150 nan 0.000 0.494 339 T N -1.885 112.481 114.554 -0.313 0.000 2.881 339 T HA 0.438 4.566 4.350 -0.370 0.000 0.290 339 T C -0.193 174.293 174.700 -0.357 0.000 1.000 339 T CA -0.587 61.243 62.100 -0.449 0.000 0.978 339 T CB 1.006 69.334 68.868 -0.900 0.000 0.997 339 T HN 0.500 nan 8.240 nan 0.000 0.443 340 c N 2.993 121.459 118.600 -0.223 0.000 3.000 340 c HA 0.580 4.928 4.570 -0.370 0.000 0.286 340 c C 1.739 175.754 174.090 -0.125 0.000 1.343 340 c CA -0.340 55.906 56.329 -0.139 0.000 1.742 340 c CB -1.172 41.291 42.510 -0.079 0.000 2.200 340 c HN 1.110 nan 8.230 nan 0.000 0.621 341 G N 0.497 109.196 108.800 -0.169 0.000 2.563 341 G HA2 0.351 4.089 3.960 -0.370 0.000 0.283 341 G HA3 0.351 4.089 3.960 -0.370 0.000 0.283 341 G C 1.005 175.841 174.900 -0.106 0.000 1.309 341 G CA 0.271 45.295 45.100 -0.126 0.000 1.022 341 G HN 0.273 nan 8.290 nan 0.000 0.501 342 T N 0.022 114.533 114.554 -0.072 0.000 2.653 342 T HA -0.138 3.990 4.350 -0.370 0.000 0.268 342 T C 1.397 176.076 174.700 -0.036 0.000 1.035 342 T CA 1.954 64.028 62.100 -0.042 0.000 1.154 342 T CB -0.119 68.733 68.868 -0.027 0.000 0.862 342 T HN 0.603 nan 8.240 nan 0.000 0.441 343 E N 0.459 120.628 120.200 -0.052 0.000 2.685 343 E HA 0.330 4.458 4.350 -0.370 0.000 0.208 343 E C 0.929 177.504 176.600 -0.042 0.000 0.996 343 E CA -0.518 55.880 56.400 -0.003 0.000 1.054 343 E CB 0.681 30.401 29.700 0.033 0.000 1.075 343 E HN 0.424 nan 8.360 nan 0.000 0.460 344 G N 1.309 109.993 108.800 -0.194 0.000 2.494 344 G HA2 0.349 4.087 3.960 -0.370 0.000 0.270 344 G HA3 0.349 4.087 3.960 -0.370 0.000 0.270 344 G C -0.745 174.076 174.900 -0.132 0.000 1.423 344 G CA -0.353 44.432 45.100 -0.525 0.000 1.055 344 G HN 0.252 nan 8.290 nan 0.000 0.536 345 W N -3.256 118.036 121.300 -0.013 0.000 3.146 345 W HA 0.630 5.066 4.660 -0.373 0.000 0.319 345 W C -2.996 173.513 176.519 -0.016 0.000 1.258 345 W CA -2.357 54.974 57.345 -0.023 0.000 1.189 345 W CB 0.099 29.526 29.460 -0.055 0.000 1.412 345 W HN 0.446 nan 8.180 nan 0.000 0.567 346 P HA 0.381 nan 4.420 nan 0.000 0.275 346 P C 0.195 177.636 177.300 0.234 0.000 1.266 346 P CA -0.007 63.208 63.100 0.192 0.000 0.793 346 P CB 0.594 32.385 31.700 0.152 0.000 1.074 347 G N 0.062 108.985 108.800 0.205 0.000 2.425 347 G HA2 0.513 4.251 3.960 -0.370 0.000 0.302 347 G HA3 0.513 4.251 3.960 -0.370 0.000 0.302 347 G C -0.752 174.183 174.900 0.057 0.000 1.159 347 G CA -0.408 44.747 45.100 0.092 0.000 0.865 347 G HN 0.341 nan 8.290 nan 0.000 0.515 348 I N 1.261 121.784 120.570 -0.080 0.000 2.336 348 I HA 0.311 4.259 4.170 -0.370 0.000 0.292 348 I C -0.858 175.209 176.117 -0.084 0.000 0.991 348 I CA -0.663 60.640 61.300 0.004 0.000 1.227 348 I CB 1.121 39.091 38.000 -0.050 0.000 1.366 348 I HN 0.348 nan 8.210 nan 0.000 0.466 349 Y N 3.285 123.655 120.300 0.116 0.000 2.429 349 Y HA 0.302 4.638 4.550 -0.355 0.000 0.342 349 Y C 0.890 176.865 175.900 0.124 0.000 1.004 349 Y CA -0.776 57.389 58.100 0.109 0.000 1.075 349 Y CB 1.512 40.023 38.460 0.085 0.000 1.214 349 Y HN 0.403 nan 8.280 nan 0.000 0.455 350 T N 3.629 118.328 114.554 0.243 0.000 2.799 350 T HA 0.082 4.210 4.350 -0.370 0.000 0.296 350 T C 0.007 174.851 174.700 0.240 0.000 0.947 350 T CA -0.475 61.745 62.100 0.199 0.000 1.141 350 T CB -0.065 68.843 68.868 0.067 0.000 0.891 350 T HN 0.324 nan 8.240 nan 0.000 0.533 351 K N 3.501 124.058 120.400 0.263 0.000 2.294 351 K HA 0.120 4.218 4.320 -0.370 0.000 0.288 351 K C 1.013 177.787 176.600 0.291 0.000 1.072 351 K CA -0.304 56.116 56.287 0.223 0.000 0.960 351 K CB 0.433 33.029 32.500 0.161 0.000 1.043 351 K HN 0.372 nan 8.250 nan 0.000 0.455 352 V N 2.677 122.731 119.914 0.235 0.000 2.453 352 V HA -0.166 3.732 4.120 -0.370 0.000 0.247 352 V C 2.247 178.495 176.094 0.256 0.000 1.048 352 V CA 2.144 64.605 62.300 0.267 0.000 1.049 352 V CB -0.434 31.496 31.823 0.178 0.000 0.672 352 V HN 1.010 nan 8.190 nan 0.000 0.457 353 G N -0.050 108.850 108.800 0.167 0.000 2.475 353 G HA2 -0.290 3.448 3.960 -0.370 0.000 0.220 353 G HA3 -0.290 3.448 3.960 -0.370 0.000 0.220 353 G C 1.544 176.493 174.900 0.081 0.000 1.125 353 G CA 0.782 45.952 45.100 0.117 0.000 0.755 353 G HN 0.396 nan 8.290 nan 0.000 0.565 354 K N -0.422 120.003 120.400 0.041 0.000 2.442 354 K HA 0.072 4.169 4.320 -0.370 0.000 0.198 354 K C 0.663 177.038 176.600 -0.374 0.000 1.042 354 K CA 0.385 56.567 56.287 -0.176 0.000 0.958 354 K CB -0.194 32.137 32.500 -0.281 0.000 0.766 354 K HN 0.555 nan 8.250 nan 0.000 0.474 355 Y N -1.220 119.171 120.300 0.152 0.000 2.612 355 Y HA 0.262 4.587 4.550 -0.375 0.000 0.250 355 Y C 1.586 177.655 175.900 0.283 0.000 1.175 355 Y CA -0.537 57.712 58.100 0.247 0.000 1.205 355 Y CB 0.407 39.019 38.460 0.253 0.000 1.201 355 Y HN -0.136 nan 8.280 nan 0.000 0.532 356 R N 0.825 121.476 120.500 0.252 0.000 2.083 356 R HA -0.174 3.944 4.340 -0.370 0.000 0.237 356 R C 0.934 177.324 176.300 0.150 0.000 1.137 356 R CA 2.072 58.277 56.100 0.175 0.000 0.951 356 R CB -0.179 30.185 30.300 0.106 0.000 0.851 356 R HN 0.403 nan 8.270 nan 0.000 0.434 357 D N -0.856 119.632 120.400 0.147 0.000 2.123 357 D HA -0.208 4.210 4.640 -0.370 0.000 0.196 357 D C 1.538 177.929 176.300 0.152 0.000 0.992 357 D CA 1.036 55.106 54.000 0.118 0.000 0.833 357 D CB -0.489 40.372 40.800 0.102 0.000 0.954 357 D HN 0.351 nan 8.370 nan 0.000 0.455 358 W N 1.616 122.967 121.300 0.086 0.000 2.381 358 W HA -0.076 4.358 4.660 -0.377 0.000 0.301 358 W C 2.094 178.639 176.519 0.043 0.000 1.205 358 W CA 0.997 58.393 57.345 0.086 0.000 1.285 358 W CB -0.403 29.180 29.460 0.206 0.000 1.133 358 W HN -0.145 nan 8.180 nan 0.000 0.521 359 I N 0.791 121.403 120.570 0.070 0.000 2.127 359 I HA -0.351 3.597 4.170 -0.370 0.000 0.241 359 I C 2.279 178.218 176.117 -0.296 0.000 1.075 359 I CA 2.106 63.285 61.300 -0.202 0.000 1.334 359 I CB -0.730 37.292 38.000 0.036 0.000 1.040 359 I HN 0.044 nan 8.210 nan 0.000 0.405 360 E N 0.456 120.568 120.200 -0.146 0.000 2.160 360 E HA -0.174 3.954 4.350 -0.370 0.000 0.195 360 E C 2.103 178.593 176.600 -0.184 0.000 0.991 360 E CA 1.115 57.429 56.400 -0.143 0.000 0.810 360 E CB -0.267 29.396 29.700 -0.062 0.000 0.742 360 E HN 0.601 nan 8.360 nan 0.000 0.466 361 G N 0.128 108.803 108.800 -0.209 0.000 2.813 361 G HA2 -0.105 3.633 3.960 -0.370 0.000 0.209 361 G HA3 -0.105 3.633 3.960 -0.370 0.000 0.209 361 G C 1.032 175.749 174.900 -0.305 0.000 1.150 361 G CA 0.060 45.034 45.100 -0.209 0.000 0.785 361 G HN 0.106 nan 8.290 nan 0.000 0.535 362 N N 0.134 118.556 118.700 -0.464 0.000 2.197 362 N HA 0.179 4.697 4.740 -0.370 0.000 0.228 362 N C 0.077 175.311 175.510 -0.460 0.000 1.212 362 N CA -0.119 52.641 53.050 -0.484 0.000 0.883 362 N CB 1.156 39.175 38.487 -0.781 0.000 1.107 362 N HN 0.472 nan 8.380 nan 0.000 0.519 363 I N -1.490 118.798 120.570 -0.470 0.000 2.460 363 I HA 0.568 4.516 4.170 -0.370 0.000 0.298 363 I C -0.527 175.488 176.117 -0.171 0.000 0.989 363 I CA -0.824 60.130 61.300 -0.575 0.000 1.173 363 I CB 1.599 39.133 38.000 -0.776 0.000 1.338 363 I HN -0.310 nan 8.210 nan 0.000 0.456 364 R N 3.962 124.496 120.500 0.055 0.000 2.854 364 R HA 0.622 4.739 4.340 -0.370 0.000 0.271 364 R C -2.551 173.831 176.300 0.136 0.000 0.994 364 R CA -1.714 54.434 56.100 0.080 0.000 0.945 364 R CB 1.427 31.777 30.300 0.083 0.000 1.194 364 R HN 0.498 nan 8.270 nan 0.000 0.476 365 P HA 0.000 nan 4.420 nan 0.000 0.216 365 P CA 0.000 63.140 63.100 0.066 0.000 0.800 365 P CB 0.000 31.720 31.700 0.032 0.000 0.726