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 2q7q_1_B DATA FIRST_RESID 73 DATA SEQUENCE REVLTGGHSV SAPQENRIYV MDSVFMHLTE SRVHVYDYTN GKFLGMVPTA DATA SEQUENCE FNGHVQVSND GKKIYTMTTY HERITRGKRS DVVEVWDADK LTFEKEISLP DATA SEQUENCE PKRVQGLNYD GLFRQTTDGK FIVLQNASPA TSIGIVDVAK GDYVEDVTAA DATA SEQUENCE AGcWSVIPQP NRPRSFMTIc GDGGLLTINL GEDGKVASQS RSKQMFSVKD DATA SEQUENCE DPIFIAPALD KDKAHFVSYY GNVYSADFSG DEVKVDGPWS LLNDEDKAKN DATA SEQUENCE WVPGGYNLVG LHRASGRMYV FMHPDGKEGT HKFPAAEIWV MDTKTKQRVA DATA SEQUENCE RIPGRDALSM TIDQQRNLML TLDGGNVNVY DISQPEPKLL RTIEGAAEAS DATA SEQUENCE LQVQFHPV 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 73 R HA 0.000 nan 4.340 nan 0.000 0.208 73 R C 0.000 176.304 176.300 0.007 0.000 0.893 73 R CA 0.000 56.103 56.100 0.005 0.000 0.921 73 R CB 0.000 30.302 30.300 0.004 0.000 0.687 74 E N 0.256 120.460 120.200 0.008 0.000 2.299 74 E HA 0.573 4.917 4.350 -0.009 0.000 0.265 74 E C -1.454 175.154 176.600 0.014 0.000 0.911 74 E CA -1.052 55.355 56.400 0.011 0.000 0.789 74 E CB 3.326 33.031 29.700 0.009 0.000 1.246 74 E HN -0.133 nan 8.360 nan 0.000 0.427 75 V N 2.164 122.090 119.914 0.020 0.000 2.686 75 V HA 0.196 4.310 4.120 -0.009 0.000 0.306 75 V C -0.826 175.289 176.094 0.034 0.000 1.065 75 V CA -0.904 61.410 62.300 0.024 0.000 0.894 75 V CB 1.781 33.617 31.823 0.023 0.000 1.004 75 V HN 0.520 nan 8.190 nan 0.000 0.424 76 L N 5.342 126.586 121.223 0.035 0.000 2.455 76 L HA 0.577 4.911 4.340 -0.009 0.000 0.272 76 L C 0.519 177.428 176.870 0.066 0.000 1.174 76 L CA 1.028 55.898 54.840 0.049 0.000 0.869 76 L CB 0.989 43.072 42.059 0.041 0.000 1.130 76 L HN 0.964 nan 8.230 nan 0.000 0.474 77 T N 1.993 116.616 114.554 0.114 0.000 2.887 77 T HA 0.890 5.235 4.350 -0.009 0.000 0.288 77 T C 0.070 174.864 174.700 0.156 0.000 1.021 77 T CA -0.245 61.931 62.100 0.128 0.000 1.000 77 T CB 1.602 70.590 68.868 0.200 0.000 1.034 77 T HN 0.799 nan 8.240 nan 0.000 0.467 78 G N -0.837 107.962 108.800 -0.001 0.000 2.971 78 G HA2 0.611 4.565 3.960 -0.009 0.000 0.235 78 G HA3 0.611 4.565 3.960 -0.009 0.000 0.235 78 G C 0.807 175.489 174.900 -0.364 0.000 1.351 78 G CA -0.580 44.489 45.100 -0.052 0.000 1.039 78 G HN 1.955 nan 8.290 nan 0.000 0.563 79 G N -1.571 107.103 108.800 -0.211 0.000 2.143 79 G HA2 -0.213 3.741 3.960 -0.009 0.000 0.249 79 G HA3 -0.213 3.741 3.960 -0.009 0.000 0.249 79 G C 0.324 175.087 174.900 -0.228 0.000 0.981 79 G CA 0.497 45.471 45.100 -0.209 0.000 0.665 79 G HN 0.775 nan 8.290 nan 0.000 0.528 80 H N 0.317 119.409 119.070 0.036 0.000 2.505 80 H HA 0.630 5.180 4.556 -0.009 0.000 0.355 80 H C 0.377 175.726 175.328 0.035 0.000 1.179 80 H CA 0.424 56.490 56.048 0.030 0.000 1.343 80 H CB 1.534 31.312 29.762 0.025 0.000 1.501 80 H HN 0.204 nan 8.280 nan 0.000 0.569 81 S N 0.313 116.115 115.700 0.170 0.000 2.690 81 S HA 0.220 4.685 4.470 -0.009 0.000 0.291 81 S C 0.114 174.758 174.600 0.074 0.000 1.138 81 S CA -0.881 57.379 58.200 0.100 0.000 1.013 81 S CB 1.652 64.894 63.200 0.071 0.000 1.053 81 S HN 0.295 nan 8.310 nan 0.000 0.539 82 V N 3.102 123.044 119.914 0.046 0.000 2.617 82 V HA -0.024 4.091 4.120 -0.009 0.000 0.304 82 V C 1.668 177.754 176.094 -0.013 0.000 1.040 82 V CA 0.760 63.063 62.300 0.005 0.000 1.149 82 V CB 0.788 32.605 31.823 -0.010 0.000 0.914 82 V HN 1.134 nan 8.190 nan 0.000 0.487 83 S N 3.689 119.370 115.700 -0.031 0.000 2.406 83 S HA 0.095 4.559 4.470 -0.009 0.000 0.228 83 S C 0.884 175.457 174.600 -0.044 0.000 1.020 83 S CA 0.485 58.663 58.200 -0.036 0.000 0.965 83 S CB 0.001 63.175 63.200 -0.044 0.000 0.798 83 S HN 1.095 nan 8.310 nan 0.000 0.488 84 A N 2.990 125.775 122.820 -0.060 0.000 2.303 84 A HA 0.722 5.037 4.320 -0.009 0.000 0.317 84 A C -2.498 175.044 177.584 -0.071 0.000 1.149 84 A CA -2.236 49.760 52.037 -0.069 0.000 0.822 84 A CB 0.326 19.274 19.000 -0.088 0.000 1.131 84 A HN 0.340 nan 8.150 nan 0.000 0.493 85 P HA 0.043 nan 4.420 nan 0.000 0.270 85 P C 0.235 177.473 177.300 -0.102 0.000 1.223 85 P CA 0.073 63.131 63.100 -0.070 0.000 0.785 85 P CB 0.541 32.211 31.700 -0.050 0.000 0.923 86 Q N 0.905 120.610 119.800 -0.159 0.000 2.152 86 Q HA -0.218 4.116 4.340 -0.009 0.000 0.206 86 Q C 1.809 177.726 176.000 -0.138 0.000 0.985 86 Q CA 1.691 57.288 55.803 -0.342 0.000 0.863 86 Q CB -0.159 28.260 28.738 -0.531 0.000 0.904 86 Q HN 0.614 nan 8.270 nan 0.000 0.422 87 E N 0.262 120.450 120.200 -0.020 0.000 2.401 87 E HA -0.169 4.175 4.350 -0.009 0.000 0.199 87 E C 0.689 177.402 176.600 0.189 0.000 1.023 87 E CA 0.887 57.349 56.400 0.103 0.000 0.859 87 E CB -0.159 29.586 29.700 0.075 0.000 0.780 87 E HN 0.317 nan 8.360 nan 0.000 0.523 88 N N 0.541 119.276 118.700 0.059 0.000 2.299 88 N HA 0.069 4.803 4.740 -0.009 0.000 0.187 88 N C -0.142 175.422 175.510 0.090 0.000 1.099 88 N CA 0.096 53.108 53.050 -0.064 0.000 0.867 88 N CB 0.372 38.751 38.487 -0.179 0.000 0.974 88 N HN 0.136 nan 8.380 nan 0.000 0.477 89 R N 0.823 121.419 120.500 0.160 0.000 2.368 89 R HA 0.513 4.847 4.340 -0.009 0.000 0.302 89 R C 0.078 176.427 176.300 0.082 0.000 1.002 89 R CA -0.470 55.650 56.100 0.033 0.000 0.929 89 R CB 1.543 31.799 30.300 -0.074 0.000 1.073 89 R HN 0.121 nan 8.270 nan 0.000 0.464 90 I N -1.442 119.030 120.570 -0.163 0.000 2.892 90 I HA 0.525 4.689 4.170 -0.009 0.000 0.306 90 I C -1.358 174.448 176.117 -0.518 0.000 1.078 90 I CA -1.324 59.834 61.300 -0.236 0.000 1.032 90 I CB 2.014 39.882 38.000 -0.220 0.000 1.229 90 I HN 0.435 nan 8.210 nan 0.000 0.435 91 Y N 3.165 123.469 120.300 0.006 0.000 2.332 91 Y HA 0.578 5.122 4.550 -0.010 0.000 0.326 91 Y C -0.484 175.417 175.900 0.001 0.000 0.978 91 Y CA -0.928 57.180 58.100 0.013 0.000 1.205 91 Y CB 2.072 40.529 38.460 -0.005 0.000 1.131 91 Y HN 0.273 nan 8.280 nan 0.000 0.462 92 V N 5.253 125.244 119.914 0.129 0.000 2.328 92 V HA 0.235 4.350 4.120 -0.009 0.000 0.278 92 V C -0.061 176.043 176.094 0.017 0.000 1.021 92 V CA -0.717 61.629 62.300 0.077 0.000 0.838 92 V CB 1.134 33.036 31.823 0.132 0.000 0.999 92 V HN 0.703 nan 8.190 nan 0.000 0.447 93 M N 4.944 124.526 119.600 -0.030 0.000 2.201 93 M HA 0.327 4.801 4.480 -0.009 0.000 0.345 93 M C -0.372 175.841 176.300 -0.145 0.000 1.352 93 M CA -0.170 55.073 55.300 -0.096 0.000 1.218 93 M CB 0.054 32.592 32.600 -0.102 0.000 1.512 93 M HN 0.566 nan 8.290 nan 0.000 0.447 94 D N 2.255 122.530 120.400 -0.207 0.000 2.380 94 D HA 0.181 4.815 4.640 -0.009 0.000 0.230 94 D C 0.814 177.018 176.300 -0.160 0.000 1.154 94 D CA 0.137 54.022 54.000 -0.193 0.000 0.859 94 D CB 1.047 41.666 40.800 -0.301 0.000 1.045 94 D HN 0.741 nan 8.370 nan 0.000 0.495 95 S N 2.081 117.703 115.700 -0.130 0.000 2.423 95 S HA -0.120 4.344 4.470 -0.009 0.000 0.231 95 S C 1.135 175.701 174.600 -0.057 0.000 1.014 95 S CA 0.394 58.527 58.200 -0.111 0.000 0.965 95 S CB -0.404 62.746 63.200 -0.083 0.000 0.785 95 S HN 0.508 nan 8.310 nan 0.000 0.495 96 V N 1.695 121.598 119.914 -0.019 0.000 5.691 96 V HA -0.237 3.877 4.120 -0.009 0.000 0.288 96 V C 0.807 176.920 176.094 0.032 0.000 0.615 96 V CA 0.943 63.260 62.300 0.027 0.000 0.619 96 V CB -3.026 28.820 31.823 0.039 0.000 0.296 96 V HN 0.599 nan 8.190 nan 0.000 0.834 97 F N 0.643 120.530 119.950 -0.106 0.000 2.154 97 F HA -0.214 4.308 4.527 -0.009 0.000 0.301 97 F C 2.096 177.818 175.800 -0.129 0.000 1.087 97 F CA 2.536 60.463 58.000 -0.121 0.000 1.274 97 F CB 0.051 38.980 39.000 -0.119 0.000 1.009 97 F HN 0.338 nan 8.300 nan 0.000 0.485 98 M N -1.008 118.533 119.600 -0.098 0.000 2.279 98 M HA -0.147 4.328 4.480 -0.009 0.000 0.264 98 M C 0.157 176.001 176.300 -0.761 0.000 1.062 98 M CA 1.514 56.595 55.300 -0.364 0.000 1.099 98 M CB -0.944 31.483 32.600 -0.288 0.000 1.394 98 M HN 0.130 nan 8.290 nan 0.000 0.426 99 H N -0.431 118.597 119.070 -0.071 0.000 2.439 99 H HA 0.185 4.735 4.556 -0.009 0.000 0.228 99 H C 0.640 175.935 175.328 -0.055 0.000 1.423 99 H CA -0.415 55.602 56.048 -0.051 0.000 1.386 99 H CB 0.351 30.104 29.762 -0.015 0.000 1.641 99 H HN 0.089 nan 8.280 nan 0.000 0.508 100 L N 2.140 123.321 121.223 -0.069 0.000 2.362 100 L HA -0.080 4.254 4.340 -0.009 0.000 0.219 100 L C 2.230 179.088 176.870 -0.022 0.000 1.134 100 L CA 1.723 56.477 54.840 -0.144 0.000 0.807 100 L CB -0.360 41.491 42.059 -0.347 0.000 0.927 100 L HN 0.435 nan 8.230 nan 0.000 0.447 101 T N -4.203 110.456 114.554 0.175 0.000 3.160 101 T HA -0.075 4.269 4.350 -0.009 0.000 0.257 101 T C 1.190 175.959 174.700 0.115 0.000 1.147 101 T CA 0.726 62.968 62.100 0.236 0.000 1.064 101 T CB -0.287 68.705 68.868 0.208 0.000 0.949 101 T HN 0.494 nan 8.240 nan 0.000 0.526 102 E N 1.834 122.078 120.200 0.074 0.000 3.157 102 E HA 0.219 4.563 4.350 -0.009 0.000 0.203 102 E C -0.084 176.524 176.600 0.015 0.000 0.982 102 E CA -0.356 56.075 56.400 0.052 0.000 1.217 102 E CB 0.518 30.255 29.700 0.061 0.000 1.123 102 E HN 0.635 nan 8.360 nan 0.000 0.457 103 S N 1.240 116.921 115.700 -0.032 0.000 2.580 103 S HA 0.273 4.738 4.470 -0.009 0.000 0.266 103 S C 0.232 174.784 174.600 -0.081 0.000 1.354 103 S CA -0.446 57.706 58.200 -0.081 0.000 1.008 103 S CB 1.127 64.247 63.200 -0.134 0.000 0.898 103 S HN 0.398 nan 8.310 nan 0.000 0.555 104 R N -0.597 119.822 120.500 -0.135 0.000 2.712 104 R HA 0.447 4.781 4.340 -0.009 0.000 0.272 104 R C -2.283 173.882 176.300 -0.225 0.000 1.032 104 R CA -0.877 55.136 56.100 -0.145 0.000 0.874 104 R CB 0.412 30.672 30.300 -0.068 0.000 1.256 104 R HN 0.499 nan 8.270 nan 0.000 0.468 105 V N 2.572 122.390 119.914 -0.159 0.000 2.407 105 V HA 0.360 4.475 4.120 -0.009 0.000 0.278 105 V C -0.259 175.831 176.094 -0.008 0.000 1.037 105 V CA -0.670 61.570 62.300 -0.099 0.000 0.900 105 V CB 0.901 32.702 31.823 -0.038 0.000 0.983 105 V HN 0.568 nan 8.190 nan 0.000 0.459 106 H N 3.082 122.178 119.070 0.043 0.000 2.489 106 H HA 0.534 5.084 4.556 -0.009 0.000 0.322 106 H C -0.410 174.819 175.328 -0.166 0.000 1.091 106 H CA -0.705 55.322 56.048 -0.034 0.000 1.291 106 H CB 1.839 31.743 29.762 0.235 0.000 1.436 106 H HN 0.404 nan 8.280 nan 0.000 0.480 107 V N 5.327 125.011 119.914 -0.385 0.000 2.394 107 V HA 0.247 4.362 4.120 -0.009 0.000 0.282 107 V C -0.506 175.205 176.094 -0.637 0.000 1.031 107 V CA -0.596 61.422 62.300 -0.471 0.000 0.881 107 V CB 0.291 31.865 31.823 -0.415 0.000 0.982 107 V HN 0.615 nan 8.190 nan 0.000 0.451 108 Y N 1.425 121.513 120.300 -0.354 0.000 2.570 108 Y HA 0.454 4.998 4.550 -0.009 0.000 0.345 108 Y C 0.096 175.891 175.900 -0.175 0.000 1.014 108 Y CA -0.878 57.090 58.100 -0.221 0.000 1.063 108 Y CB 1.880 40.273 38.460 -0.112 0.000 1.272 108 Y HN 0.557 nan 8.280 nan 0.000 0.477 109 D N 1.434 121.867 120.400 0.054 0.000 2.347 109 D HA 0.017 4.652 4.640 -0.009 0.000 0.235 109 D C 0.256 176.563 176.300 0.012 0.000 1.149 109 D CA -0.285 53.700 54.000 -0.025 0.000 0.850 109 D CB 0.664 41.420 40.800 -0.074 0.000 1.061 109 D HN 0.610 nan 8.370 nan 0.000 0.487 110 Y N 1.832 122.147 120.300 0.025 0.000 2.509 110 Y HA -0.048 4.497 4.550 -0.008 0.000 0.293 110 Y C 1.964 177.880 175.900 0.026 0.000 1.133 110 Y CA 1.183 59.290 58.100 0.012 0.000 1.283 110 Y CB -0.720 37.752 38.460 0.019 0.000 1.001 110 Y HN 0.290 nan 8.280 nan 0.000 0.555 111 T N -1.393 112.893 114.554 -0.446 0.000 2.985 111 T HA -0.089 4.255 4.350 -0.009 0.000 0.266 111 T C 1.100 175.738 174.700 -0.102 0.000 1.076 111 T CA 1.186 63.103 62.100 -0.305 0.000 1.135 111 T CB -0.456 68.176 68.868 -0.393 0.000 0.890 111 T HN 0.608 nan 8.240 nan 0.000 0.480 112 N N -0.281 118.375 118.700 -0.072 0.000 2.082 112 N HA 0.255 4.989 4.740 -0.009 0.000 0.228 112 N C 1.316 176.837 175.510 0.018 0.000 1.341 112 N CA 0.381 53.416 53.050 -0.024 0.000 0.873 112 N CB 0.039 38.505 38.487 -0.034 0.000 1.137 112 N HN 0.554 nan 8.380 nan 0.000 0.505 113 G N 0.815 109.646 108.800 0.051 0.000 2.162 113 G HA2 -0.361 3.593 3.960 -0.009 0.000 0.260 113 G HA3 -0.361 3.593 3.960 -0.009 0.000 0.260 113 G C -0.167 174.882 174.900 0.247 0.000 0.976 113 G CA 0.451 45.620 45.100 0.115 0.000 0.655 113 G HN 0.658 nan 8.290 nan 0.000 0.533 114 K N 0.065 120.559 120.400 0.156 0.000 2.368 114 K HA 0.402 4.716 4.320 -0.009 0.000 0.282 114 K C -0.096 176.545 176.600 0.069 0.000 1.035 114 K CA -0.793 55.564 56.287 0.117 0.000 0.973 114 K CB 0.086 32.601 32.500 0.026 0.000 0.957 114 K HN 0.089 nan 8.250 nan 0.000 0.474 115 F N 6.043 125.873 119.950 -0.199 0.000 2.472 115 F HA 0.087 4.608 4.527 -0.009 0.000 0.364 115 F C 0.483 176.079 175.800 -0.339 0.000 1.090 115 F CA -0.041 57.615 58.000 -0.574 0.000 1.188 115 F CB 0.446 39.150 39.000 -0.494 0.000 1.105 115 F HN 0.538 nan 8.300 nan 0.000 0.536 116 L N 5.097 125.897 121.223 -0.705 0.000 2.515 116 L HA 0.459 4.793 4.340 -0.009 0.000 0.223 116 L C 1.073 177.706 176.870 -0.394 0.000 1.079 116 L CA 0.418 55.016 54.840 -0.403 0.000 0.857 116 L CB -0.336 41.532 42.059 -0.320 0.000 1.050 116 L HN 0.845 nan 8.230 nan 0.000 0.476 117 G N 0.285 108.609 108.800 -0.792 0.000 2.343 117 G HA2 0.394 4.348 3.960 -0.009 0.000 0.289 117 G HA3 0.394 4.348 3.960 -0.009 0.000 0.289 117 G C -1.543 173.089 174.900 -0.448 0.000 1.295 117 G CA -0.350 44.520 45.100 -0.384 0.000 0.869 117 G HN -0.039 nan 8.290 nan 0.000 0.522 118 M N -1.767 117.789 119.600 -0.074 0.000 2.682 118 M HA 0.793 5.268 4.480 -0.009 0.000 0.272 118 M C -1.725 174.563 176.300 -0.020 0.000 1.232 118 M CA -1.105 54.210 55.300 0.026 0.000 0.849 118 M CB 2.194 34.968 32.600 0.290 0.000 1.695 118 M HN 0.661 nan 8.290 nan 0.000 0.481 119 V N 1.897 121.738 119.914 -0.121 0.000 2.483 119 V HA 0.574 4.689 4.120 -0.009 0.000 0.297 119 V C -2.350 173.571 176.094 -0.287 0.000 1.027 119 V CA -1.346 60.711 62.300 -0.407 0.000 0.855 119 V CB 1.872 33.262 31.823 -0.723 0.000 0.995 119 V HN 0.712 nan 8.190 nan 0.000 0.424 120 P HA 0.219 nan 4.420 nan 0.000 0.276 120 P C 0.210 177.485 177.300 -0.042 0.000 1.230 120 P CA 0.062 63.143 63.100 -0.031 0.000 0.776 120 P CB 1.049 32.811 31.700 0.105 0.000 0.888 121 T N -0.894 113.637 114.554 -0.039 0.000 3.393 121 T HA 0.541 4.886 4.350 -0.009 0.000 0.298 121 T C 0.696 175.349 174.700 -0.080 0.000 1.004 121 T CA 0.265 62.334 62.100 -0.052 0.000 0.956 121 T CB -0.476 68.336 68.868 -0.093 0.000 1.182 121 T HN 0.613 nan 8.240 nan 0.000 0.497 122 A N 1.839 124.633 122.820 -0.043 0.000 5.584 122 A HA -0.161 4.154 4.320 -0.009 0.000 0.303 122 A C -0.046 177.530 177.584 -0.013 0.000 1.923 122 A CA 0.738 52.735 52.037 -0.067 0.000 0.717 122 A CB -1.738 17.047 19.000 -0.358 0.000 1.281 122 A HN 1.112 nan 8.150 nan 0.000 0.379 123 F N 2.366 122.226 119.950 -0.150 0.000 2.444 123 F HA 0.478 4.999 4.527 -0.009 0.000 0.360 123 F C 1.007 176.776 175.800 -0.051 0.000 1.106 123 F CA 0.601 58.558 58.000 -0.072 0.000 1.170 123 F CB -0.193 38.785 39.000 -0.037 0.000 1.113 123 F HN 1.028 nan 8.300 nan 0.000 0.521 124 N N 3.668 122.009 118.700 -0.599 0.000 2.688 124 N HA -0.184 4.551 4.740 -0.009 0.000 0.258 124 N C -0.157 175.271 175.510 -0.138 0.000 1.016 124 N CA 0.741 53.520 53.050 -0.452 0.000 0.747 124 N CB -0.932 37.177 38.487 -0.629 0.000 0.895 124 N HN 0.990 nan 8.380 nan 0.000 0.543 125 G N 0.784 109.505 108.800 -0.131 0.000 2.544 125 G HA2 0.270 4.225 3.960 -0.009 0.000 0.242 125 G HA3 0.270 4.225 3.960 -0.009 0.000 0.242 125 G C -0.404 174.458 174.900 -0.063 0.000 1.247 125 G CA -0.245 44.814 45.100 -0.069 0.000 0.840 125 G HN 0.619 nan 8.290 nan 0.000 0.578 126 H N -1.041 117.908 119.070 -0.202 0.000 2.731 126 H HA 0.654 5.204 4.556 -0.010 0.000 0.368 126 H C -0.939 174.352 175.328 -0.062 0.000 1.168 126 H CA -0.674 55.282 56.048 -0.154 0.000 1.181 126 H CB 2.606 32.208 29.762 -0.267 0.000 1.743 126 H HN 0.421 nan 8.280 nan 0.000 0.547 127 V N 1.682 121.760 119.914 0.273 0.000 3.012 127 V HA 0.306 4.420 4.120 -0.009 0.000 0.307 127 V C -1.599 174.687 176.094 0.319 0.000 1.166 127 V CA -0.419 62.062 62.300 0.301 0.000 0.974 127 V CB 2.429 34.292 31.823 0.068 0.000 1.040 127 V HN 0.994 nan 8.190 nan 0.000 0.428 128 Q N 3.651 123.572 119.800 0.201 0.000 2.590 128 Q HA 0.789 5.123 4.340 -0.009 0.000 0.295 128 Q C -2.097 173.766 176.000 -0.229 0.000 0.973 128 Q CA -0.943 54.837 55.803 -0.039 0.000 0.768 128 Q CB 2.407 31.081 28.738 -0.106 0.000 1.479 128 Q HN 0.492 nan 8.270 nan 0.000 0.419 129 V N 1.798 121.505 119.914 -0.346 0.000 2.472 129 V HA 0.378 4.493 4.120 -0.009 0.000 0.290 129 V C 0.254 176.067 176.094 -0.468 0.000 1.037 129 V CA -0.470 61.519 62.300 -0.518 0.000 0.908 129 V CB 1.408 32.848 31.823 -0.637 0.000 0.985 129 V HN 0.904 nan 8.190 nan 0.000 0.454 130 S N 3.363 118.666 115.700 -0.661 0.000 2.563 130 S HA 0.038 4.503 4.470 -0.009 0.000 0.284 130 S C 0.961 175.430 174.600 -0.219 0.000 1.331 130 S CA -0.255 57.653 58.200 -0.488 0.000 1.047 130 S CB 0.263 63.155 63.200 -0.513 0.000 0.859 130 S HN 0.692 nan 8.310 nan 0.000 0.514 131 N N 2.138 120.786 118.700 -0.087 0.000 2.205 131 N HA -0.120 4.614 4.740 -0.009 0.000 0.186 131 N C 1.131 176.616 175.510 -0.040 0.000 1.015 131 N CA 1.539 54.558 53.050 -0.052 0.000 0.862 131 N CB -0.573 37.907 38.487 -0.011 0.000 0.986 131 N HN 0.940 nan 8.380 nan 0.000 0.429 132 D N -0.945 119.433 120.400 -0.036 0.000 2.363 132 D HA 0.059 4.693 4.640 -0.009 0.000 0.226 132 D C 1.227 177.531 176.300 0.006 0.000 1.020 132 D CA 0.762 54.757 54.000 -0.009 0.000 0.892 132 D CB -0.512 40.287 40.800 -0.002 0.000 0.900 132 D HN 0.220 nan 8.370 nan 0.000 0.531 133 G N 0.559 109.335 108.800 -0.039 0.000 2.184 133 G HA2 -0.397 3.557 3.960 -0.009 0.000 0.264 133 G HA3 -0.397 3.557 3.960 -0.009 0.000 0.264 133 G C 1.095 176.071 174.900 0.126 0.000 0.975 133 G CA 0.624 45.749 45.100 0.043 0.000 0.642 133 G HN 0.483 nan 8.290 nan 0.000 0.536 134 K N -0.729 119.682 120.400 0.019 0.000 2.262 134 K HA 0.122 4.437 4.320 -0.009 0.000 0.200 134 K C 0.806 177.408 176.600 0.003 0.000 1.049 134 K CA 0.688 56.996 56.287 0.035 0.000 0.979 134 K CB 0.113 32.623 32.500 0.017 0.000 0.773 134 K HN 0.183 nan 8.250 nan 0.000 0.474 135 K N 0.776 121.106 120.400 -0.118 0.000 2.435 135 K HA 0.427 4.741 4.320 -0.009 0.000 0.251 135 K C -0.636 175.757 176.600 -0.345 0.000 0.954 135 K CA -0.588 55.603 56.287 -0.160 0.000 0.820 135 K CB 2.245 34.657 32.500 -0.148 0.000 1.292 135 K HN -0.092 nan 8.250 nan 0.000 0.436 136 I N 2.117 122.580 120.570 -0.178 0.000 2.377 136 I HA 0.327 4.491 4.170 -0.009 0.000 0.293 136 I C -0.595 175.515 176.117 -0.012 0.000 0.987 136 I CA -0.852 60.315 61.300 -0.222 0.000 1.185 136 I CB 0.804 38.732 38.000 -0.120 0.000 1.341 136 I HN 0.372 nan 8.210 nan 0.000 0.455 137 Y N 3.801 124.149 120.300 0.080 0.000 2.341 137 Y HA 0.480 5.024 4.550 -0.010 0.000 0.337 137 Y C 0.696 176.801 175.900 0.343 0.000 1.014 137 Y CA -0.949 57.285 58.100 0.224 0.000 1.111 137 Y CB 1.957 40.509 38.460 0.153 0.000 1.194 137 Y HN 0.512 nan 8.280 nan 0.000 0.462 138 T N 1.066 115.922 114.554 0.504 0.000 2.942 138 T HA 0.702 5.046 4.350 -0.009 0.000 0.289 138 T C -0.776 173.985 174.700 0.103 0.000 1.044 138 T CA -1.023 61.243 62.100 0.278 0.000 1.023 138 T CB 2.218 71.161 68.868 0.126 0.000 1.123 138 T HN 0.704 nan 8.240 nan 0.000 0.512 139 M N 1.810 121.253 119.600 -0.262 0.000 2.326 139 M HA 0.605 5.080 4.480 -0.009 0.000 0.292 139 M C -1.210 174.974 176.300 -0.194 0.000 1.081 139 M CA -0.141 54.935 55.300 -0.374 0.000 0.919 139 M CB 2.005 34.008 32.600 -0.994 0.000 1.634 139 M HN 1.049 nan 8.290 nan 0.000 0.451 140 T N 1.481 115.970 114.554 -0.109 0.000 2.711 140 T HA 0.624 4.968 4.350 -0.009 0.000 0.302 140 T C -1.606 173.020 174.700 -0.124 0.000 1.373 140 T CA -0.316 61.710 62.100 -0.123 0.000 1.000 140 T CB 2.177 70.925 68.868 -0.201 0.000 1.483 140 T HN 0.695 nan 8.240 nan 0.000 0.499 141 T N 2.072 116.534 114.554 -0.154 0.000 2.848 141 T HA 0.695 5.040 4.350 -0.009 0.000 0.285 141 T C -1.619 172.922 174.700 -0.265 0.000 0.995 141 T CA -0.250 61.779 62.100 -0.119 0.000 0.970 141 T CB 0.586 69.471 68.868 0.029 0.000 0.976 141 T HN 0.437 nan 8.240 nan 0.000 0.441 142 Y N 1.444 121.693 120.300 -0.085 0.000 2.549 142 Y HA 0.563 5.108 4.550 -0.009 0.000 0.339 142 Y C 0.778 176.506 175.900 -0.286 0.000 1.053 142 Y CA -1.023 57.034 58.100 -0.071 0.000 1.105 142 Y CB 1.589 40.027 38.460 -0.037 0.000 1.258 142 Y HN 0.568 nan 8.280 nan 0.000 0.478 143 H N 0.359 119.518 119.070 0.147 0.000 2.768 143 H HA 0.196 4.746 4.556 -0.010 0.000 0.371 143 H C -0.020 175.342 175.328 0.056 0.000 1.151 143 H CA -0.611 55.474 56.048 0.062 0.000 1.165 143 H CB 2.169 31.928 29.762 -0.004 0.000 1.722 143 H HN 0.810 nan 8.280 nan 0.000 0.543 144 E N 1.001 121.286 120.200 0.141 0.000 2.147 144 E HA -0.168 4.177 4.350 -0.009 0.000 0.199 144 E C 0.564 177.205 176.600 0.067 0.000 1.005 144 E CA 1.083 57.525 56.400 0.071 0.000 0.810 144 E CB 0.308 30.034 29.700 0.043 0.000 0.736 144 E HN 0.225 nan 8.360 nan 0.000 0.460 145 R N -0.425 120.121 120.500 0.076 0.000 2.690 145 R HA 0.285 4.619 4.340 -0.009 0.000 0.419 145 R C 0.755 177.075 176.300 0.033 0.000 1.090 145 R CA -0.129 55.996 56.100 0.042 0.000 1.064 145 R CB 0.086 30.396 30.300 0.016 0.000 1.391 145 R HN 0.220 nan 8.270 nan 0.000 0.586 146 I N -0.729 119.890 120.570 0.082 0.000 4.701 146 I HA -0.475 3.689 4.170 -0.009 0.000 0.046 146 I C 1.406 177.459 176.117 -0.106 0.000 0.626 146 I CA 2.516 63.850 61.300 0.057 0.000 0.723 146 I CB -1.446 36.579 38.000 0.041 0.000 0.675 146 I HN 0.256 nan 8.210 nan 0.000 0.157 147 T N 0.218 114.694 114.554 -0.129 0.000 3.086 147 T HA 0.354 4.698 4.350 -0.009 0.000 0.250 147 T C 0.399 174.969 174.700 -0.216 0.000 1.074 147 T CA 0.295 62.269 62.100 -0.209 0.000 0.988 147 T CB -0.020 68.773 68.868 -0.125 0.000 0.988 147 T HN 0.751 nan 8.240 nan 0.000 0.530 148 R N -0.780 119.625 120.500 -0.159 0.000 2.766 148 R HA 0.671 5.006 4.340 -0.009 0.000 0.270 148 R C -0.106 176.180 176.300 -0.024 0.000 1.035 148 R CA -0.593 55.443 56.100 -0.107 0.000 0.911 148 R CB 0.428 30.692 30.300 -0.060 0.000 1.243 148 R HN 0.385 nan 8.270 nan 0.000 0.460 149 G N 0.889 109.698 108.800 0.015 0.000 2.710 149 G HA2 -0.195 3.760 3.960 -0.009 0.000 0.668 149 G HA3 -0.195 3.760 3.960 -0.009 0.000 0.668 149 G C -1.203 173.778 174.900 0.135 0.000 1.320 149 G CA -0.175 44.963 45.100 0.063 0.000 0.860 149 G HN 0.812 nan 8.290 nan 0.000 0.538 150 K N -0.000 120.456 120.400 0.093 0.000 2.401 150 K HA 0.355 4.669 4.320 -0.009 0.000 0.278 150 K C 0.971 177.605 176.600 0.056 0.000 1.018 150 K CA -0.171 56.160 56.287 0.074 0.000 0.981 150 K CB 0.368 32.883 32.500 0.026 0.000 0.933 150 K HN 0.695 nan 8.250 nan 0.000 0.477 151 R N 2.048 122.539 120.500 -0.015 0.000 2.390 151 R HA 0.143 4.477 4.340 -0.009 0.000 0.291 151 R C -1.159 175.042 176.300 -0.165 0.000 1.070 151 R CA -0.155 55.767 56.100 -0.296 0.000 1.014 151 R CB 0.834 31.004 30.300 -0.217 0.000 1.007 151 R HN 0.551 nan 8.270 nan 0.000 0.466 152 S N 3.544 119.147 115.700 -0.162 0.000 2.756 152 S HA 0.202 4.666 4.470 -0.009 0.000 0.303 152 S C -1.566 173.038 174.600 0.007 0.000 1.135 152 S CA -0.938 57.242 58.200 -0.033 0.000 1.066 152 S CB 1.392 64.611 63.200 0.030 0.000 1.008 152 S HN 0.578 nan 8.310 nan 0.000 0.482 153 D N 2.668 123.054 120.400 -0.023 0.000 2.264 153 D HA 0.524 5.159 4.640 -0.009 0.000 0.250 153 D C 0.089 176.409 176.300 0.033 0.000 1.113 153 D CA -0.120 53.874 54.000 -0.009 0.000 0.871 153 D CB 1.516 42.289 40.800 -0.046 0.000 1.167 153 D HN 0.388 nan 8.370 nan 0.000 0.447 154 V N -0.810 119.148 119.914 0.075 0.000 3.114 154 V HA 0.665 4.779 4.120 -0.009 0.000 0.308 154 V C -0.630 175.532 176.094 0.114 0.000 1.168 154 V CA -0.936 61.438 62.300 0.123 0.000 1.015 154 V CB 1.885 33.844 31.823 0.227 0.000 1.050 154 V HN 0.182 nan 8.190 nan 0.000 0.433 155 V N 2.019 122.025 119.914 0.154 0.000 2.472 155 V HA 0.552 4.666 4.120 -0.009 0.000 0.290 155 V C -0.003 176.256 176.094 0.275 0.000 1.037 155 V CA -0.241 62.181 62.300 0.204 0.000 0.908 155 V CB 1.395 33.344 31.823 0.209 0.000 0.985 155 V HN 1.043 nan 8.190 nan 0.000 0.454 156 E N 2.778 123.209 120.200 0.385 0.000 2.212 156 E HA 0.604 4.948 4.350 -0.009 0.000 0.268 156 E C -1.465 175.442 176.600 0.511 0.000 0.902 156 E CA -0.746 55.949 56.400 0.492 0.000 0.779 156 E CB 2.649 32.829 29.700 0.800 0.000 1.172 156 E HN 0.410 nan 8.360 nan 0.000 0.409 157 V N 2.604 122.695 119.914 0.294 0.000 2.370 157 V HA 0.336 4.451 4.120 -0.009 0.000 0.283 157 V C -1.029 175.134 176.094 0.114 0.000 1.023 157 V CA -0.730 61.751 62.300 0.300 0.000 0.857 157 V CB 0.300 32.218 31.823 0.157 0.000 0.985 157 V HN 0.596 nan 8.190 nan 0.000 0.443 158 W N 1.735 123.074 121.300 0.064 0.000 2.761 158 W HA 0.483 5.138 4.660 -0.009 0.000 0.340 158 W C -0.076 176.450 176.519 0.012 0.000 1.072 158 W CA -0.869 56.502 57.345 0.044 0.000 1.215 158 W CB 1.196 30.721 29.460 0.108 0.000 1.420 158 W HN 0.563 nan 8.180 nan 0.000 0.519 159 D N 1.102 121.628 120.400 0.210 0.000 2.383 159 D HA 0.320 4.954 4.640 -0.009 0.000 0.252 159 D C 1.108 177.523 176.300 0.191 0.000 1.166 159 D CA 0.486 54.573 54.000 0.144 0.000 0.879 159 D CB 1.519 42.375 40.800 0.092 0.000 1.164 159 D HN 0.432 nan 8.370 nan 0.000 0.462 160 A N 3.728 126.637 122.820 0.148 0.000 1.933 160 A HA -0.163 4.152 4.320 -0.009 0.000 0.218 160 A C 1.660 179.356 177.584 0.186 0.000 1.175 160 A CA 1.320 53.472 52.037 0.192 0.000 0.628 160 A CB -0.175 18.977 19.000 0.252 0.000 0.814 160 A HN 0.663 nan 8.150 nan 0.000 0.444 161 D N -0.735 119.745 120.400 0.133 0.000 2.216 161 D HA -0.003 4.632 4.640 -0.009 0.000 0.208 161 D C 1.700 178.061 176.300 0.102 0.000 0.960 161 D CA 0.789 54.846 54.000 0.096 0.000 0.861 161 D CB -0.090 40.748 40.800 0.063 0.000 0.985 161 D HN 0.192 nan 8.370 nan 0.000 0.493 162 K N 0.431 120.899 120.400 0.115 0.000 2.361 162 K HA 0.154 4.469 4.320 -0.009 0.000 0.196 162 K C 0.662 177.368 176.600 0.175 0.000 1.039 162 K CA -0.104 56.255 56.287 0.119 0.000 1.001 162 K CB 0.527 33.081 32.500 0.090 0.000 0.795 162 K HN 0.176 nan 8.250 nan 0.000 0.495 163 L N 2.447 123.809 121.223 0.231 0.000 3.739 163 L HA -0.217 4.117 4.340 -0.009 0.000 0.442 163 L C -0.228 176.974 176.870 0.553 0.000 1.241 163 L CA 0.702 55.756 54.840 0.356 0.000 0.819 163 L CB -2.280 39.917 42.059 0.230 0.000 1.679 163 L HN 0.219 nan 8.230 nan 0.000 0.889 164 T N -3.141 111.677 114.554 0.440 0.000 2.885 164 T HA 0.578 4.923 4.350 -0.009 0.000 0.285 164 T C -0.424 174.144 174.700 -0.221 0.000 1.019 164 T CA -0.787 61.427 62.100 0.189 0.000 1.010 164 T CB 2.256 71.162 68.868 0.062 0.000 1.022 164 T HN 0.146 nan 8.240 nan 0.000 0.466 165 F N 1.871 121.187 119.950 -1.057 0.000 2.538 165 F HA 0.297 4.819 4.527 -0.010 0.000 0.371 165 F C 1.062 176.518 175.800 -0.575 0.000 1.087 165 F CA -0.102 57.072 58.000 -1.377 0.000 1.250 165 F CB 0.607 38.881 39.000 -1.209 0.000 1.110 165 F HN 0.832 nan 8.300 nan 0.000 0.570 166 E N 3.620 123.066 120.200 -1.256 0.000 2.279 166 E HA 0.180 4.524 4.350 -0.009 0.000 0.199 166 E C -0.366 175.588 176.600 -1.077 0.000 0.893 166 E CA 0.040 55.925 56.400 -0.860 0.000 0.978 166 E CB 0.509 29.961 29.700 -0.412 0.000 0.964 166 E HN 0.481 nan 8.360 nan 0.000 0.486 167 K N 0.838 120.557 120.400 -1.135 0.000 2.532 167 K HA 0.309 4.623 4.320 -0.009 0.000 0.265 167 K C -1.250 175.195 176.600 -0.258 0.000 0.948 167 K CA -0.466 55.477 56.287 -0.573 0.000 0.842 167 K CB 2.998 35.361 32.500 -0.228 0.000 1.392 167 K HN -0.074 nan 8.250 nan 0.000 0.436 168 E N 3.132 123.401 120.200 0.116 0.000 2.183 168 E HA 0.409 4.753 4.350 -0.009 0.000 0.271 168 E C -1.201 175.481 176.600 0.135 0.000 0.919 168 E CA -0.627 55.925 56.400 0.253 0.000 0.781 168 E CB 1.135 31.034 29.700 0.331 0.000 1.140 168 E HN 0.441 nan 8.360 nan 0.000 0.402 169 I N 3.339 123.990 120.570 0.135 0.000 2.389 169 I HA 0.196 4.360 4.170 -0.009 0.000 0.288 169 I C -0.297 175.883 176.117 0.105 0.000 0.999 169 I CA -0.746 60.617 61.300 0.104 0.000 1.129 169 I CB 1.964 40.020 38.000 0.094 0.000 1.288 169 I HN 0.444 nan 8.210 nan 0.000 0.444 170 S N 6.962 122.708 115.700 0.076 0.000 2.564 170 S HA 0.528 4.992 4.470 -0.009 0.000 0.278 170 S C -0.139 174.457 174.600 -0.006 0.000 1.333 170 S CA -0.425 57.797 58.200 0.037 0.000 1.048 170 S CB 0.676 63.884 63.200 0.014 0.000 0.900 170 S HN 0.337 nan 8.310 nan 0.000 0.505 171 L N 3.412 124.590 121.223 -0.075 0.000 2.319 171 L HA 0.563 4.897 4.340 -0.009 0.000 0.267 171 L C -2.169 174.519 176.870 -0.303 0.000 1.011 171 L CA -2.644 52.044 54.840 -0.254 0.000 0.818 171 L CB 1.350 43.329 42.059 -0.134 0.000 1.316 171 L HN 0.382 nan 8.230 nan 0.000 0.432 172 P HA 0.106 nan 4.420 nan 0.000 0.269 172 P C -2.513 174.688 177.300 -0.164 0.000 1.209 172 P CA -1.348 61.581 63.100 -0.285 0.000 0.776 172 P CB -0.122 31.390 31.700 -0.315 0.000 0.876 173 P HA 0.078 nan 4.420 nan 0.000 0.225 173 P C 0.063 177.347 177.300 -0.027 0.000 1.768 173 P CA 0.255 63.320 63.100 -0.058 0.000 0.943 173 P CB -0.601 31.072 31.700 -0.044 0.000 1.936 174 K N -0.020 120.364 120.400 -0.027 0.000 2.625 174 K HA 0.162 4.477 4.320 -0.009 0.000 0.190 174 K C 0.244 176.857 176.600 0.022 0.000 1.174 174 K CA -0.733 55.561 56.287 0.013 0.000 1.103 174 K CB 0.037 32.550 32.500 0.022 0.000 0.900 174 K HN -0.032 nan 8.250 nan 0.000 0.540 175 R N 0.687 121.183 120.500 -0.006 0.000 2.623 175 R HA 0.154 4.488 4.340 -0.009 0.000 0.271 175 R C 0.091 176.392 176.300 0.001 0.000 1.043 175 R CA -0.495 55.592 56.100 -0.022 0.000 1.083 175 R CB 0.305 30.565 30.300 -0.067 0.000 0.974 175 R HN 0.024 nan 8.270 nan 0.000 0.436 176 V N 3.218 123.119 119.914 -0.022 0.000 2.557 176 V HA -0.020 4.094 4.120 -0.009 0.000 0.301 176 V C -0.297 175.823 176.094 0.043 0.000 1.026 176 V CA 0.590 62.923 62.300 0.055 0.000 1.137 176 V CB 0.273 32.116 31.823 0.033 0.000 0.917 176 V HN 0.841 nan 8.190 nan 0.000 0.484 177 Q N 5.490 125.389 119.800 0.165 0.000 2.372 177 Q HA 0.691 5.025 4.340 -0.009 0.000 0.259 177 Q C 0.104 176.261 176.000 0.261 0.000 0.993 177 Q CA 0.114 56.046 55.803 0.215 0.000 0.854 177 Q CB 1.725 30.639 28.738 0.293 0.000 1.231 177 Q HN 1.045 nan 8.270 nan 0.000 0.462 178 G N 1.382 110.364 108.800 0.303 0.000 2.441 178 G HA2 0.316 4.270 3.960 -0.009 0.000 0.294 178 G HA3 0.316 4.270 3.960 -0.009 0.000 0.294 178 G C -1.212 173.861 174.900 0.289 0.000 1.393 178 G CA -1.008 44.283 45.100 0.319 0.000 0.796 178 G HN 0.416 nan 8.290 nan 0.000 0.494 179 L N 0.617 121.968 121.223 0.213 0.000 2.483 179 L HA 0.156 4.490 4.340 -0.009 0.000 0.275 179 L C 0.519 177.401 176.870 0.020 0.000 1.220 179 L CA -0.485 54.358 54.840 0.005 0.000 0.833 179 L CB 0.348 42.334 42.059 -0.121 0.000 1.102 179 L HN 0.454 nan 8.230 nan 0.000 0.490 180 N N 1.922 120.489 118.700 -0.222 0.000 3.243 180 N HA 0.073 4.807 4.740 -0.009 0.000 0.310 180 N C -0.730 174.751 175.510 -0.049 0.000 1.313 180 N CA 0.059 52.976 53.050 -0.223 0.000 1.204 180 N CB -0.164 38.118 38.487 -0.341 0.000 1.483 180 N HN 0.364 nan 8.380 nan 0.000 0.553 181 Y N 0.643 121.042 120.300 0.165 0.000 2.610 181 Y HA -0.067 4.477 4.550 -0.010 0.000 0.332 181 Y C 1.768 177.774 175.900 0.178 0.000 1.201 181 Y CA -0.207 58.012 58.100 0.199 0.000 1.465 181 Y CB 0.700 39.313 38.460 0.255 0.000 1.283 181 Y HN 0.185 nan 8.280 nan 0.000 0.563 182 D N 2.588 123.170 120.400 0.304 0.000 2.133 182 D HA -0.173 4.462 4.640 -0.009 0.000 0.195 182 D C 2.094 178.510 176.300 0.194 0.000 0.997 182 D CA 1.744 55.872 54.000 0.214 0.000 0.840 182 D CB -0.411 40.489 40.800 0.167 0.000 0.947 182 D HN 0.886 nan 8.370 nan 0.000 0.452 183 G N -0.202 108.710 108.800 0.187 0.000 2.776 183 G HA2 -0.034 3.920 3.960 -0.009 0.000 0.209 183 G HA3 -0.034 3.920 3.960 -0.009 0.000 0.209 183 G C 1.426 176.320 174.900 -0.010 0.000 1.145 183 G CA -0.081 45.065 45.100 0.077 0.000 0.791 183 G HN 0.263 nan 8.290 nan 0.000 0.530 184 L N -1.275 119.992 121.223 0.075 0.000 2.446 184 L HA 0.378 4.712 4.340 -0.009 0.000 0.219 184 L C 0.119 177.050 176.870 0.100 0.000 1.116 184 L CA 0.127 54.961 54.840 -0.011 0.000 0.844 184 L CB 0.263 42.364 42.059 0.069 0.000 0.970 184 L HN 0.169 nan 8.230 nan 0.000 0.457 185 F N 1.065 121.002 119.950 -0.022 0.000 3.051 185 F HA 0.473 4.994 4.527 -0.010 0.000 0.363 185 F C -0.438 175.365 175.800 0.005 0.000 1.257 185 F CA -0.790 57.199 58.000 -0.017 0.000 1.126 185 F CB 0.453 39.487 39.000 0.057 0.000 1.476 185 F HN -0.236 nan 8.300 nan 0.000 0.576 186 R N 2.888 123.234 120.500 -0.255 0.000 3.003 186 R HA 0.598 4.932 4.340 -0.009 0.000 0.251 186 R C -1.149 174.983 176.300 -0.280 0.000 1.265 186 R CA -0.825 55.135 56.100 -0.234 0.000 1.026 186 R CB 2.025 32.241 30.300 -0.141 0.000 1.307 186 R HN 0.701 nan 8.270 nan 0.000 0.475 187 Q N -0.662 119.039 119.800 -0.164 0.000 2.456 187 Q HA 0.417 4.751 4.340 -0.009 0.000 0.284 187 Q C -0.786 175.195 176.000 -0.033 0.000 1.061 187 Q CA -0.910 54.831 55.803 -0.103 0.000 0.799 187 Q CB 1.708 30.416 28.738 -0.050 0.000 1.445 187 Q HN 0.626 nan 8.270 nan 0.000 0.411 188 T N -1.032 113.543 114.554 0.036 0.000 2.855 188 T HA 0.065 4.409 4.350 -0.009 0.000 0.314 188 T C 0.968 175.713 174.700 0.075 0.000 1.077 188 T CA 0.439 62.600 62.100 0.102 0.000 1.095 188 T CB 0.591 69.591 68.868 0.220 0.000 0.987 188 T HN 0.624 nan 8.240 nan 0.000 0.546 189 T N 1.199 115.801 114.554 0.080 0.000 2.833 189 T HA -0.105 4.240 4.350 -0.009 0.000 0.269 189 T C 1.561 176.293 174.700 0.053 0.000 1.054 189 T CA 1.482 63.619 62.100 0.061 0.000 1.135 189 T CB -0.488 68.421 68.868 0.068 0.000 0.869 189 T HN 0.926 nan 8.240 nan 0.000 0.466 190 D N 0.753 121.192 120.400 0.066 0.000 2.363 190 D HA 0.127 4.761 4.640 -0.009 0.000 0.226 190 D C 1.600 177.911 176.300 0.019 0.000 1.020 190 D CA 0.771 54.799 54.000 0.047 0.000 0.892 190 D CB -0.856 39.981 40.800 0.062 0.000 0.900 190 D HN 0.437 nan 8.370 nan 0.000 0.531 191 G N 0.721 109.536 108.800 0.024 0.000 2.168 191 G HA2 -0.402 3.553 3.960 -0.009 0.000 0.263 191 G HA3 -0.402 3.553 3.960 -0.009 0.000 0.263 191 G C 1.054 175.918 174.900 -0.061 0.000 0.977 191 G CA 0.631 45.735 45.100 0.007 0.000 0.659 191 G HN 0.484 nan 8.290 nan 0.000 0.533 192 K N -1.219 119.098 120.400 -0.140 0.000 2.361 192 K HA 0.316 4.631 4.320 -0.009 0.000 0.196 192 K C 0.045 176.146 176.600 -0.831 0.000 1.039 192 K CA 0.500 56.519 56.287 -0.447 0.000 1.001 192 K CB 0.243 32.440 32.500 -0.504 0.000 0.795 192 K HN 0.402 nan 8.250 nan 0.000 0.495 193 F N 0.350 120.268 119.950 -0.053 0.000 2.556 193 F HA 0.403 4.924 4.527 -0.010 0.000 0.314 193 F C -0.097 175.614 175.800 -0.149 0.000 1.106 193 F CA -1.109 56.834 58.000 -0.096 0.000 0.911 193 F CB 1.305 40.263 39.000 -0.070 0.000 1.190 193 F HN -0.285 nan 8.300 nan 0.000 0.448 194 I N 3.501 124.045 120.570 -0.043 0.000 2.365 194 I HA 0.435 4.600 4.170 -0.009 0.000 0.291 194 I C -0.809 175.237 176.117 -0.118 0.000 1.004 194 I CA -0.735 60.464 61.300 -0.168 0.000 1.311 194 I CB 1.257 39.092 38.000 -0.274 0.000 1.401 194 I HN 0.229 nan 8.210 nan 0.000 0.491 195 V N 7.386 127.179 119.914 -0.201 0.000 2.443 195 V HA 0.471 4.585 4.120 -0.009 0.000 0.293 195 V C -0.384 175.591 176.094 -0.198 0.000 1.021 195 V CA -0.605 61.527 62.300 -0.281 0.000 0.848 195 V CB 1.478 32.963 31.823 -0.564 0.000 0.998 195 V HN 0.546 nan 8.190 nan 0.000 0.424 196 L N 2.221 123.384 121.223 -0.100 0.000 2.350 196 L HA 0.900 5.234 4.340 -0.009 0.000 0.260 196 L C -0.613 176.207 176.870 -0.083 0.000 1.015 196 L CA -0.978 53.866 54.840 0.006 0.000 0.821 196 L CB 1.848 44.016 42.059 0.181 0.000 1.370 196 L HN 0.465 nan 8.230 nan 0.000 0.416 197 Q N 1.735 121.446 119.800 -0.148 0.000 2.279 197 Q HA 0.458 4.793 4.340 -0.009 0.000 0.256 197 Q C -1.161 174.766 176.000 -0.123 0.000 0.937 197 Q CA 0.217 55.875 55.803 -0.242 0.000 0.933 197 Q CB 0.858 29.256 28.738 -0.567 0.000 1.189 197 Q HN 0.727 nan 8.270 nan 0.000 0.417 198 N N 1.837 120.518 118.700 -0.032 0.000 2.466 198 N HA 0.789 5.523 4.740 -0.009 0.000 0.294 198 N C -1.528 174.064 175.510 0.137 0.000 1.129 198 N CA -0.362 52.719 53.050 0.052 0.000 0.931 198 N CB 1.924 40.460 38.487 0.081 0.000 1.193 198 N HN 0.620 nan 8.380 nan 0.000 0.500 199 A N -0.135 122.782 122.820 0.162 0.000 2.456 199 A HA 0.430 4.744 4.320 -0.009 0.000 0.288 199 A C 0.242 177.905 177.584 0.132 0.000 1.042 199 A CA -0.570 51.593 52.037 0.210 0.000 0.738 199 A CB 0.517 19.710 19.000 0.322 0.000 1.266 199 A HN 0.615 nan 8.150 nan 0.000 0.407 200 S N 1.786 117.548 115.700 0.103 0.000 2.520 200 S HA 0.201 4.665 4.470 -0.009 0.000 0.219 200 S C -0.533 174.102 174.600 0.058 0.000 1.028 200 S CA 0.621 58.863 58.200 0.071 0.000 0.921 200 S CB -0.399 62.835 63.200 0.057 0.000 0.844 200 S HN 0.606 nan 8.310 nan 0.000 0.495 201 P HA 0.516 nan 4.420 nan 0.000 0.275 201 P C 0.156 177.502 177.300 0.077 0.000 1.310 201 P CA -0.049 63.093 63.100 0.069 0.000 0.904 201 P CB 0.165 31.890 31.700 0.042 0.000 1.381 202 A N 1.517 124.377 122.820 0.067 0.000 2.540 202 A HA 0.355 4.669 4.320 -0.009 0.000 0.239 202 A C 0.750 178.402 177.584 0.113 0.000 1.061 202 A CA 0.384 52.465 52.037 0.073 0.000 0.758 202 A CB -0.293 18.741 19.000 0.057 0.000 0.991 202 A HN 0.377 nan 8.150 nan 0.000 0.502 203 T N 0.396 115.034 114.554 0.140 0.000 2.882 203 T HA 0.680 5.024 4.350 -0.009 0.000 0.287 203 T C 0.001 174.784 174.700 0.138 0.000 0.992 203 T CA 0.128 62.346 62.100 0.198 0.000 1.076 203 T CB 0.950 70.016 68.868 0.331 0.000 0.961 203 T HN 1.731 nan 8.240 nan 0.000 0.490 204 S N 2.012 117.785 115.700 0.122 0.000 2.596 204 S HA 0.673 5.137 4.470 -0.009 0.000 0.270 204 S C -1.114 173.527 174.600 0.068 0.000 1.155 204 S CA -1.149 57.107 58.200 0.094 0.000 0.827 204 S CB 0.849 64.106 63.200 0.094 0.000 1.130 204 S HN 0.790 nan 8.310 nan 0.000 0.467 205 I N 1.380 121.986 120.570 0.060 0.000 2.377 205 I HA 0.583 4.747 4.170 -0.009 0.000 0.293 205 I C 0.774 176.904 176.117 0.021 0.000 0.987 205 I CA -0.538 60.770 61.300 0.013 0.000 1.185 205 I CB 1.666 39.679 38.000 0.022 0.000 1.341 205 I HN 0.927 nan 8.210 nan 0.000 0.455 206 G N 6.928 115.741 108.800 0.022 0.000 2.367 206 G HA2 0.637 4.591 3.960 -0.009 0.000 0.314 206 G HA3 0.637 4.591 3.960 -0.009 0.000 0.314 206 G C -0.644 174.154 174.900 -0.170 0.000 1.130 206 G CA -0.369 44.741 45.100 0.017 0.000 0.864 206 G HN 0.336 nan 8.290 nan 0.000 0.486 207 I N 1.938 122.255 120.570 -0.421 0.000 2.406 207 I HA 0.321 4.486 4.170 -0.009 0.000 0.290 207 I C -0.414 175.517 176.117 -0.311 0.000 0.999 207 I CA -0.924 60.198 61.300 -0.296 0.000 1.124 207 I CB 1.453 39.293 38.000 -0.266 0.000 1.289 207 I HN 0.042 nan 8.210 nan 0.000 0.441 208 V N 5.101 124.976 119.914 -0.064 0.000 2.448 208 V HA 0.262 4.377 4.120 -0.009 0.000 0.295 208 V C -0.085 176.066 176.094 0.096 0.000 1.025 208 V CA -0.671 61.637 62.300 0.013 0.000 0.859 208 V CB 2.107 33.953 31.823 0.038 0.000 0.988 208 V HN 0.647 nan 8.190 nan 0.000 0.431 209 D N 4.120 124.581 120.400 0.101 0.000 2.339 209 D HA 0.171 4.806 4.640 -0.009 0.000 0.241 209 D C 0.890 177.117 176.300 -0.121 0.000 1.183 209 D CA 0.003 54.011 54.000 0.015 0.000 0.859 209 D CB 2.023 42.886 40.800 0.106 0.000 1.067 209 D HN 0.242 nan 8.370 nan 0.000 0.484 210 V N 4.698 124.464 119.914 -0.247 0.000 2.307 210 V HA -0.225 3.889 4.120 -0.009 0.000 0.245 210 V C 2.501 178.515 176.094 -0.132 0.000 1.045 210 V CA 2.078 64.260 62.300 -0.196 0.000 1.024 210 V CB -0.735 30.963 31.823 -0.209 0.000 0.651 210 V HN 0.722 nan 8.190 nan 0.000 0.449 211 A N -0.246 122.477 122.820 -0.161 0.000 1.908 211 A HA -0.258 4.056 4.320 -0.009 0.000 0.218 211 A C 2.287 179.834 177.584 -0.061 0.000 1.181 211 A CA 2.119 54.096 52.037 -0.101 0.000 0.627 211 A CB -0.409 18.525 19.000 -0.111 0.000 0.818 211 A HN 0.558 nan 8.150 nan 0.000 0.445 212 K N -1.933 118.435 120.400 -0.053 0.000 2.243 212 K HA 0.171 4.486 4.320 -0.009 0.000 0.201 212 K C 1.046 177.640 176.600 -0.009 0.000 1.051 212 K CA 0.500 56.777 56.287 -0.017 0.000 0.970 212 K CB -0.126 32.378 32.500 0.007 0.000 0.755 212 K HN 0.694 nan 8.250 nan 0.000 0.465 213 G N 2.639 111.428 108.800 -0.019 0.000 2.246 213 G HA2 -0.204 3.750 3.960 -0.009 0.000 0.273 213 G HA3 -0.204 3.750 3.960 -0.009 0.000 0.273 213 G C -0.784 174.134 174.900 0.030 0.000 1.055 213 G CA 0.342 45.439 45.100 -0.004 0.000 0.851 213 G HN 0.267 nan 8.290 nan 0.000 0.500 214 D N -1.548 118.880 120.400 0.046 0.000 2.732 214 D HA 0.378 5.012 4.640 -0.009 0.000 0.229 214 D C -0.444 175.935 176.300 0.131 0.000 1.152 214 D CA -0.624 53.431 54.000 0.092 0.000 0.854 214 D CB 1.296 42.143 40.800 0.079 0.000 1.590 214 D HN 0.079 nan 8.370 nan 0.000 0.468 215 Y N 1.303 121.625 120.300 0.036 0.000 2.442 215 Y HA 0.193 4.738 4.550 -0.009 0.000 0.330 215 Y C 1.159 177.086 175.900 0.044 0.000 1.129 215 Y CA 0.474 58.598 58.100 0.041 0.000 1.365 215 Y CB 0.610 39.089 38.460 0.033 0.000 1.233 215 Y HN 0.151 nan 8.280 nan 0.000 0.529 216 V N 0.860 120.628 119.914 -0.243 0.000 3.382 216 V HA 0.453 4.567 4.120 -0.009 0.000 0.296 216 V C -0.785 175.211 176.094 -0.163 0.000 1.529 216 V CA 0.246 62.485 62.300 -0.102 0.000 1.048 216 V CB 0.411 32.226 31.823 -0.013 0.000 0.878 216 V HN 0.651 nan 8.190 nan 0.000 0.442 217 E N 0.047 120.031 120.200 -0.359 0.000 2.537 217 E HA 0.323 4.667 4.350 -0.009 0.000 0.301 217 E C -2.270 174.175 176.600 -0.258 0.000 0.990 217 E CA -0.142 56.124 56.400 -0.223 0.000 0.828 217 E CB 1.406 30.993 29.700 -0.188 0.000 1.243 217 E HN 0.254 nan 8.360 nan 0.000 0.414 218 D N 3.642 124.023 120.400 -0.031 0.000 2.381 218 D HA 0.311 4.945 4.640 -0.009 0.000 0.235 218 D C -0.652 175.671 176.300 0.038 0.000 1.068 218 D CA -0.436 53.606 54.000 0.069 0.000 0.832 218 D CB 1.656 42.557 40.800 0.169 0.000 1.101 218 D HN 0.258 nan 8.370 nan 0.000 0.515 219 V N 4.428 124.366 119.914 0.040 0.000 2.276 219 V HA 0.025 4.140 4.120 -0.009 0.000 0.249 219 V C 1.847 177.974 176.094 0.055 0.000 1.160 219 V CA -0.062 62.265 62.300 0.046 0.000 1.042 219 V CB 0.126 32.002 31.823 0.088 0.000 1.224 219 V HN 0.629 nan 8.190 nan 0.000 0.496 220 T N 0.450 115.030 114.554 0.044 0.000 3.035 220 T HA -0.059 4.285 4.350 -0.009 0.000 0.268 220 T C 1.901 176.623 174.700 0.036 0.000 1.109 220 T CA 0.908 63.036 62.100 0.046 0.000 1.119 220 T CB 0.046 68.938 68.868 0.039 0.000 0.900 220 T HN 0.608 nan 8.240 nan 0.000 0.503 221 A N 1.578 124.412 122.820 0.024 0.000 2.076 221 A HA 0.340 4.654 4.320 -0.009 0.000 0.220 221 A C 2.476 180.075 177.584 0.025 0.000 1.160 221 A CA 1.353 53.398 52.037 0.013 0.000 0.653 221 A CB -1.002 17.993 19.000 -0.007 0.000 0.801 221 A HN 0.754 nan 8.150 nan 0.000 0.455 222 A N -0.706 122.142 122.820 0.047 0.000 2.278 222 A HA 0.602 4.916 4.320 -0.009 0.000 0.212 222 A C 1.165 178.797 177.584 0.080 0.000 1.213 222 A CA 0.500 52.577 52.037 0.067 0.000 0.840 222 A CB -0.941 18.117 19.000 0.097 0.000 0.866 222 A HN 1.028 nan 8.150 nan 0.000 0.489 223 A N -0.674 122.185 122.820 0.066 0.000 2.567 223 A HA 0.408 4.722 4.320 -0.009 0.000 0.240 223 A C 1.660 179.281 177.584 0.062 0.000 1.053 223 A CA 0.771 52.850 52.037 0.069 0.000 0.755 223 A CB -0.644 18.385 19.000 0.048 0.000 0.978 223 A HN 1.992 nan 8.150 nan 0.000 0.507 224 G N 0.640 109.486 108.800 0.076 0.000 2.159 224 G HA2 -0.247 3.707 3.960 -0.009 0.000 0.256 224 G HA3 -0.247 3.707 3.960 -0.009 0.000 0.256 224 G C 0.319 175.266 174.900 0.079 0.000 0.977 224 G CA 0.350 45.483 45.100 0.054 0.000 0.652 224 G HN 1.263 nan 8.290 nan 0.000 0.531 225 c N -0.862 117.819 118.600 0.135 0.000 2.668 225 c HA 0.939 5.503 4.570 -0.009 0.000 0.355 225 c C 0.041 174.335 174.090 0.339 0.000 1.277 225 c CA -0.908 55.524 56.329 0.172 0.000 1.787 225 c CB 1.745 44.327 42.510 0.120 0.000 2.233 225 c HN 0.536 nan 8.230 nan 0.000 0.495 226 W N 1.109 122.420 121.300 0.018 0.000 3.624 226 W HA 0.475 5.128 4.660 -0.011 0.000 0.312 226 W C -0.593 175.942 176.519 0.026 0.000 1.203 226 W CA 0.253 57.609 57.345 0.018 0.000 1.225 226 W CB 1.681 31.139 29.460 -0.004 0.000 1.321 226 W HN 1.256 nan 8.180 nan 0.000 0.506 227 S N 1.784 117.206 115.700 -0.463 0.000 3.425 227 S HA -0.164 4.301 4.470 -0.009 0.000 0.815 227 S C -1.863 172.664 174.600 -0.122 0.000 1.102 227 S CA -0.305 57.685 58.200 -0.350 0.000 1.114 227 S CB -1.120 61.973 63.200 -0.178 0.000 0.716 227 S HN 0.903 nan 8.310 nan 0.000 0.321 228 V N 2.342 122.196 119.914 -0.100 0.000 2.444 228 V HA 0.653 4.767 4.120 -0.009 0.000 0.294 228 V C 0.040 176.141 176.094 0.012 0.000 1.022 228 V CA -0.501 61.758 62.300 -0.068 0.000 0.850 228 V CB 1.305 32.985 31.823 -0.238 0.000 0.992 228 V HN 0.774 nan 8.190 nan 0.000 0.426 229 I N 7.436 128.058 120.570 0.087 0.000 2.405 229 I HA 0.390 4.555 4.170 -0.009 0.000 0.280 229 I C -2.475 173.671 176.117 0.049 0.000 1.027 229 I CA -1.824 59.525 61.300 0.082 0.000 1.161 229 I CB 1.810 39.892 38.000 0.137 0.000 1.300 229 I HN 0.429 nan 8.210 nan 0.000 0.463 230 P HA 0.132 nan 4.420 nan 0.000 0.271 230 P C -1.054 176.211 177.300 -0.059 0.000 1.218 230 P CA -0.420 62.702 63.100 0.036 0.000 0.780 230 P CB 0.480 32.200 31.700 0.033 0.000 0.901 231 Q N 3.568 123.302 119.800 -0.109 0.000 2.349 231 Q HA 0.181 4.515 4.340 -0.009 0.000 0.254 231 Q C -1.689 174.373 176.000 0.104 0.000 0.980 231 Q CA -1.592 54.100 55.803 -0.185 0.000 0.924 231 Q CB 0.759 29.308 28.738 -0.315 0.000 1.209 231 Q HN 0.343 nan 8.270 nan 0.000 0.445 232 P HA -0.124 nan 4.420 nan 0.000 0.230 232 P C 0.362 177.750 177.300 0.148 0.000 1.158 232 P CA 0.942 64.138 63.100 0.161 0.000 0.769 232 P CB 0.240 32.031 31.700 0.152 0.000 0.807 233 N N -0.937 117.886 118.700 0.205 0.000 2.270 233 N HA 0.038 4.773 4.740 -0.009 0.000 0.198 233 N C 0.190 175.771 175.510 0.119 0.000 1.117 233 N CA 0.052 53.189 53.050 0.145 0.000 0.845 233 N CB 0.190 38.766 38.487 0.148 0.000 0.980 233 N HN 0.066 nan 8.380 nan 0.000 0.486 234 R N 0.079 120.646 120.500 0.111 0.000 2.698 234 R HA 0.331 4.666 4.340 -0.009 0.000 0.275 234 R C -1.949 174.395 176.300 0.073 0.000 1.001 234 R CA -1.503 54.645 56.100 0.078 0.000 0.896 234 R CB 2.301 32.640 30.300 0.065 0.000 1.218 234 R HN -0.105 nan 8.270 nan 0.000 0.462 235 P HA -0.126 nan 4.420 nan 0.000 0.217 235 P C -0.133 177.234 177.300 0.112 0.000 1.151 235 P CA 1.315 64.464 63.100 0.082 0.000 0.828 235 P CB 0.329 32.076 31.700 0.077 0.000 0.788 236 R N -1.613 118.947 120.500 0.101 0.000 2.583 236 R HA 0.545 4.880 4.340 -0.009 0.000 0.282 236 R C -0.774 175.564 176.300 0.063 0.000 1.288 236 R CA -0.318 55.858 56.100 0.126 0.000 1.415 236 R CB -0.102 30.286 30.300 0.147 0.000 1.331 236 R HN -0.211 nan 8.270 nan 0.000 0.719 237 S N 1.304 117.038 115.700 0.056 0.000 2.542 237 S HA 0.828 5.292 4.470 -0.009 0.000 0.293 237 S C -0.958 173.661 174.600 0.030 0.000 1.089 237 S CA -0.668 57.496 58.200 -0.061 0.000 0.961 237 S CB 1.308 64.454 63.200 -0.090 0.000 1.062 237 S HN 0.414 nan 8.310 nan 0.000 0.483 238 F N -0.720 119.159 119.950 -0.118 0.000 2.713 238 F HA 0.785 5.306 4.527 -0.010 0.000 0.311 238 F C -1.334 174.387 175.800 -0.132 0.000 1.141 238 F CA -1.338 56.580 58.000 -0.137 0.000 0.939 238 F CB 0.999 39.941 39.000 -0.096 0.000 1.325 238 F HN 0.390 nan 8.300 nan 0.000 0.453 239 M N 1.348 121.001 119.600 0.089 0.000 2.662 239 M HA 0.683 5.157 4.480 -0.009 0.000 0.310 239 M C -0.793 175.604 176.300 0.161 0.000 1.204 239 M CA -0.786 54.533 55.300 0.031 0.000 0.891 239 M CB 2.527 35.104 32.600 -0.038 0.000 1.732 239 M HN 0.852 nan 8.290 nan 0.000 0.467 240 T N 0.887 115.503 114.554 0.104 0.000 2.896 240 T HA 0.715 5.060 4.350 -0.009 0.000 0.297 240 T C -1.458 173.282 174.700 0.066 0.000 1.108 240 T CA -0.628 61.535 62.100 0.104 0.000 1.004 240 T CB 1.170 70.114 68.868 0.126 0.000 1.159 240 T HN 0.542 nan 8.240 nan 0.000 0.499 241 I N 2.960 123.572 120.570 0.070 0.000 2.331 241 I HA 0.402 4.567 4.170 -0.009 0.000 0.292 241 I C 0.175 176.345 176.117 0.089 0.000 0.998 241 I CA -0.583 60.748 61.300 0.051 0.000 1.267 241 I CB 0.811 38.819 38.000 0.012 0.000 1.386 241 I HN 0.576 nan 8.210 nan 0.000 0.476 242 c N 3.510 122.138 118.600 0.048 0.000 2.401 242 c HA 0.426 4.991 4.570 -0.009 0.000 0.356 242 c C 1.833 175.906 174.090 -0.028 0.000 1.192 242 c CA -0.522 55.820 56.329 0.021 0.000 2.028 242 c CB 1.308 43.814 42.510 -0.006 0.000 2.344 242 c HN 0.991 nan 8.230 nan 0.000 0.525 243 G N 0.559 109.337 108.800 -0.036 0.000 2.559 243 G HA2 -0.141 3.814 3.960 -0.009 0.000 0.216 243 G HA3 -0.141 3.814 3.960 -0.009 0.000 0.216 243 G C 0.829 175.641 174.900 -0.148 0.000 1.126 243 G CA 1.069 46.122 45.100 -0.077 0.000 0.778 243 G HN 0.928 nan 8.290 nan 0.000 0.543 244 D N -0.736 119.569 120.400 -0.159 0.000 2.349 244 D HA 0.175 4.809 4.640 -0.009 0.000 0.224 244 D C 1.711 177.797 176.300 -0.357 0.000 1.029 244 D CA 0.497 54.374 54.000 -0.205 0.000 0.879 244 D CB -0.528 40.189 40.800 -0.139 0.000 0.906 244 D HN 0.389 nan 8.370 nan 0.000 0.528 245 G N -0.976 107.500 108.800 -0.539 0.000 2.159 245 G HA2 -0.135 3.819 3.960 -0.009 0.000 0.256 245 G HA3 -0.135 3.819 3.960 -0.009 0.000 0.256 245 G C 0.545 175.082 174.900 -0.605 0.000 0.977 245 G CA 0.120 44.542 45.100 -1.129 0.000 0.652 245 G HN 0.837 nan 8.290 nan 0.000 0.531 246 G N -1.118 107.521 108.800 -0.269 0.000 2.820 246 G HA2 0.770 4.724 3.960 -0.009 0.000 0.291 246 G HA3 0.770 4.724 3.960 -0.009 0.000 0.291 246 G C -0.483 174.394 174.900 -0.037 0.000 1.323 246 G CA -1.119 43.916 45.100 -0.109 0.000 1.055 246 G HN 0.657 nan 8.290 nan 0.000 0.520 247 L N -0.082 121.136 121.223 -0.009 0.000 2.346 247 L HA 0.491 4.825 4.340 -0.009 0.000 0.276 247 L C -0.869 175.997 176.870 -0.006 0.000 1.006 247 L CA -0.878 53.965 54.840 0.006 0.000 0.817 247 L CB 2.035 44.114 42.059 0.033 0.000 1.272 247 L HN 0.337 nan 8.230 nan 0.000 0.421 248 L N 2.189 123.407 121.223 -0.009 0.000 2.282 248 L HA 0.540 4.874 4.340 -0.009 0.000 0.288 248 L C -0.210 176.616 176.870 -0.073 0.000 1.033 248 L CA 0.456 55.276 54.840 -0.034 0.000 0.807 248 L CB 1.650 43.695 42.059 -0.022 0.000 1.209 248 L HN 0.499 nan 8.230 nan 0.000 0.423 249 T N 6.333 120.820 114.554 -0.112 0.000 2.829 249 T HA 0.601 4.946 4.350 -0.009 0.000 0.282 249 T C -0.388 174.137 174.700 -0.291 0.000 0.990 249 T CA -0.268 61.715 62.100 -0.197 0.000 1.028 249 T CB 0.914 69.699 68.868 -0.139 0.000 0.951 249 T HN 0.327 nan 8.240 nan 0.000 0.460 250 I N 4.015 124.256 120.570 -0.548 0.000 2.418 250 I HA 0.360 4.524 4.170 -0.009 0.000 0.287 250 I C -0.383 175.371 176.117 -0.605 0.000 1.008 250 I CA -0.890 60.029 61.300 -0.636 0.000 1.104 250 I CB 1.713 39.113 38.000 -1.000 0.000 1.264 250 I HN 0.542 nan 8.210 nan 0.000 0.438 251 N N 7.530 126.027 118.700 -0.337 0.000 2.446 251 N HA 0.475 5.210 4.740 -0.009 0.000 0.265 251 N C -0.507 174.891 175.510 -0.188 0.000 0.975 251 N CA -0.483 52.431 53.050 -0.227 0.000 0.928 251 N CB 2.450 40.853 38.487 -0.140 0.000 1.160 251 N HN 0.439 nan 8.380 nan 0.000 0.495 252 L N 0.802 121.921 121.223 -0.173 0.000 2.375 252 L HA 0.450 4.785 4.340 -0.009 0.000 0.271 252 L C 1.585 178.370 176.870 -0.140 0.000 1.107 252 L CA -0.659 54.065 54.840 -0.192 0.000 0.806 252 L CB 0.692 42.565 42.059 -0.311 0.000 1.146 252 L HN 0.435 nan 8.230 nan 0.000 0.447 253 G N 0.512 109.233 108.800 -0.133 0.000 2.621 253 G HA2 0.136 4.091 3.960 -0.009 0.000 0.271 253 G HA3 0.136 4.091 3.960 -0.009 0.000 0.271 253 G C 0.442 175.322 174.900 -0.033 0.000 1.236 253 G CA -0.382 44.678 45.100 -0.066 0.000 0.958 253 G HN 0.817 nan 8.290 nan 0.000 0.512 254 E N -0.221 120.008 120.200 0.049 0.000 2.338 254 E HA -0.112 4.233 4.350 -0.009 0.000 0.197 254 E C 1.346 178.080 176.600 0.224 0.000 1.007 254 E CA 1.013 57.505 56.400 0.154 0.000 0.849 254 E CB 0.186 29.948 29.700 0.104 0.000 0.774 254 E HN 0.627 nan 8.360 nan 0.000 0.506 255 D N -0.686 119.776 120.400 0.103 0.000 2.340 255 D HA 0.008 4.642 4.640 -0.009 0.000 0.220 255 D C 1.317 177.644 176.300 0.045 0.000 1.039 255 D CA 0.709 54.770 54.000 0.101 0.000 0.866 255 D CB 0.167 40.990 40.800 0.038 0.000 0.913 255 D HN 0.158 nan 8.370 nan 0.000 0.523 256 G N 0.269 108.938 108.800 -0.218 0.000 2.159 256 G HA2 -0.302 3.652 3.960 -0.009 0.000 0.256 256 G HA3 -0.302 3.652 3.960 -0.009 0.000 0.256 256 G C 0.182 174.864 174.900 -0.363 0.000 0.977 256 G CA 0.345 45.036 45.100 -0.682 0.000 0.652 256 G HN 0.480 nan 8.290 nan 0.000 0.531 257 K N -0.250 120.028 120.400 -0.203 0.000 2.106 257 K HA 0.603 4.917 4.320 -0.009 0.000 0.246 257 K C 0.529 177.047 176.600 -0.136 0.000 0.987 257 K CA -0.871 55.334 56.287 -0.138 0.000 0.904 257 K CB 1.949 34.402 32.500 -0.078 0.000 1.071 257 K HN -0.002 nan 8.250 nan 0.000 0.453 258 V N 2.434 122.286 119.914 -0.104 0.000 2.485 258 V HA -0.031 4.084 4.120 -0.009 0.000 0.287 258 V C 0.979 177.019 176.094 -0.090 0.000 1.022 258 V CA 0.465 62.701 62.300 -0.106 0.000 1.067 258 V CB 0.504 32.274 31.823 -0.087 0.000 0.967 258 V HN 0.992 nan 8.190 nan 0.000 0.479 259 A N 4.529 127.290 122.820 -0.098 0.000 1.924 259 A HA 0.344 4.658 4.320 -0.009 0.000 0.211 259 A C 1.037 178.580 177.584 -0.068 0.000 1.198 259 A CA 0.949 52.943 52.037 -0.072 0.000 0.657 259 A CB 0.126 19.086 19.000 -0.067 0.000 0.852 259 A HN 1.004 nan 8.150 nan 0.000 0.454 260 S N -1.635 114.013 115.700 -0.087 0.000 2.615 260 S HA 0.588 5.052 4.470 -0.009 0.000 0.269 260 S C -1.123 173.412 174.600 -0.107 0.000 1.161 260 S CA -0.340 57.812 58.200 -0.079 0.000 0.817 260 S CB 1.065 64.227 63.200 -0.063 0.000 1.131 260 S HN 0.869 nan 8.310 nan 0.000 0.467 261 Q N -0.383 119.363 119.800 -0.091 0.000 2.482 261 Q HA 0.796 5.130 4.340 -0.009 0.000 0.286 261 Q C -1.568 174.387 176.000 -0.075 0.000 1.007 261 Q CA -0.977 54.763 55.803 -0.106 0.000 0.801 261 Q CB 1.812 30.489 28.738 -0.102 0.000 1.455 261 Q HN 1.285 nan 8.270 nan 0.000 0.398 262 S N 0.294 115.949 115.700 -0.075 0.000 2.570 262 S HA 0.698 5.162 4.470 -0.009 0.000 0.270 262 S C -1.405 173.170 174.600 -0.043 0.000 1.149 262 S CA -1.019 57.152 58.200 -0.048 0.000 0.837 262 S CB 2.334 65.513 63.200 -0.034 0.000 1.124 262 S HN 0.811 nan 8.310 nan 0.000 0.465 263 R N 1.291 121.773 120.500 -0.029 0.000 2.480 263 R HA 0.601 4.936 4.340 -0.009 0.000 0.306 263 R C 0.155 176.447 176.300 -0.012 0.000 0.958 263 R CA -0.324 55.761 56.100 -0.024 0.000 0.861 263 R CB 1.735 32.018 30.300 -0.028 0.000 1.171 263 R HN 0.999 nan 8.270 nan 0.000 0.445 264 S N 3.020 118.718 115.700 -0.003 0.000 2.617 264 S HA 0.209 4.673 4.470 -0.009 0.000 0.259 264 S C 0.065 174.664 174.600 -0.003 0.000 1.301 264 S CA -0.545 57.662 58.200 0.011 0.000 0.984 264 S CB 0.897 64.117 63.200 0.034 0.000 0.954 264 S HN 0.591 nan 8.310 nan 0.000 0.572 265 K N 0.343 120.747 120.400 0.007 0.000 2.187 265 K HA 0.084 4.399 4.320 -0.009 0.000 0.247 265 K C 0.414 177.001 176.600 -0.022 0.000 1.019 265 K CA -0.287 55.998 56.287 -0.005 0.000 0.893 265 K CB 0.157 32.664 32.500 0.012 0.000 1.025 265 K HN 0.694 nan 8.250 nan 0.000 0.500 266 Q N 1.769 121.539 119.800 -0.051 0.000 2.274 266 Q HA -0.094 4.241 4.340 -0.009 0.000 0.280 266 Q C 0.635 176.601 176.000 -0.055 0.000 1.047 266 Q CA 0.246 55.985 55.803 -0.107 0.000 0.907 266 Q CB 0.632 29.290 28.738 -0.135 0.000 1.171 266 Q HN 0.573 nan 8.270 nan 0.000 0.381 267 M N 5.094 124.652 119.600 -0.069 0.000 2.299 267 M HA 0.151 4.625 4.480 -0.009 0.000 0.264 267 M C -0.558 175.739 176.300 -0.004 0.000 1.095 267 M CA 0.773 56.109 55.300 0.061 0.000 1.165 267 M CB 0.513 33.203 32.600 0.150 0.000 1.349 267 M HN 0.617 nan 8.290 nan 0.000 0.446 268 F N -1.603 118.133 119.950 -0.357 0.000 2.603 268 F HA 0.604 5.122 4.527 -0.014 0.000 0.317 268 F C -0.506 175.135 175.800 -0.266 0.000 1.066 268 F CA -1.375 56.300 58.000 -0.541 0.000 0.941 268 F CB 0.984 39.386 39.000 -0.998 0.000 1.291 268 F HN -0.241 nan 8.300 nan 0.000 0.472 269 S N 1.824 117.445 115.700 -0.132 0.000 2.430 269 S HA 0.240 4.704 4.470 -0.009 0.000 0.282 269 S C 0.856 175.404 174.600 -0.086 0.000 1.186 269 S CA -0.557 57.556 58.200 -0.146 0.000 1.060 269 S CB 0.552 63.740 63.200 -0.020 0.000 0.966 269 S HN 0.636 nan 8.310 nan 0.000 0.501 270 V N 5.636 125.384 119.914 -0.276 0.000 2.332 270 V HA -0.174 3.941 4.120 -0.009 0.000 0.248 270 V C 2.993 179.042 176.094 -0.076 0.000 1.055 270 V CA 2.590 64.813 62.300 -0.128 0.000 1.038 270 V CB -1.390 30.303 31.823 -0.217 0.000 0.651 270 V HN 0.940 nan 8.190 nan 0.000 0.450 271 K N -0.542 119.807 120.400 -0.084 0.000 2.062 271 K HA -0.179 4.136 4.320 -0.009 0.000 0.205 271 K C 1.761 178.350 176.600 -0.019 0.000 1.051 271 K CA 1.778 58.027 56.287 -0.063 0.000 0.941 271 K CB -0.581 31.884 32.500 -0.057 0.000 0.719 271 K HN 0.595 nan 8.250 nan 0.000 0.440 272 D N -0.579 119.828 120.400 0.012 0.000 2.355 272 D HA 0.059 4.694 4.640 -0.009 0.000 0.206 272 D C -0.213 176.190 176.300 0.171 0.000 1.010 272 D CA 0.637 54.671 54.000 0.056 0.000 0.875 272 D CB 0.654 41.469 40.800 0.026 0.000 0.966 272 D HN 0.436 nan 8.370 nan 0.000 0.512 273 D N 0.085 120.591 120.400 0.176 0.000 3.118 273 D HA 0.124 4.758 4.640 -0.009 0.000 0.286 273 D C -2.714 173.640 176.300 0.091 0.000 1.255 273 D CA -1.535 52.626 54.000 0.268 0.000 0.748 273 D CB 1.061 42.070 40.800 0.348 0.000 1.332 273 D HN -0.109 nan 8.370 nan 0.000 0.575 274 P HA 0.131 nan 4.420 nan 0.000 0.265 274 P C 0.439 177.451 177.300 -0.480 0.000 1.193 274 P CA -0.174 62.706 63.100 -0.368 0.000 0.765 274 P CB 0.663 31.881 31.700 -0.804 0.000 0.823 275 I N -0.594 119.550 120.570 -0.709 0.000 2.577 275 I HA 0.425 4.589 4.170 -0.009 0.000 0.300 275 I C 0.081 176.060 176.117 -0.230 0.000 0.990 275 I CA -1.075 59.950 61.300 -0.458 0.000 1.283 275 I CB 0.278 37.843 38.000 -0.725 0.000 1.411 275 I HN 0.004 nan 8.210 nan 0.000 0.515 276 F N 3.747 123.712 119.950 0.025 0.000 2.518 276 F HA 0.195 4.714 4.527 -0.013 0.000 0.359 276 F C 1.574 177.429 175.800 0.092 0.000 1.118 276 F CA -0.256 57.802 58.000 0.096 0.000 1.287 276 F CB 0.768 39.842 39.000 0.123 0.000 1.132 276 F HN 0.532 nan 8.300 nan 0.000 0.587 277 I N 0.475 121.188 120.570 0.238 0.000 2.676 277 I HA 0.097 4.261 4.170 -0.009 0.000 0.259 277 I C 1.108 177.439 176.117 0.355 0.000 1.194 277 I CA 0.268 61.689 61.300 0.202 0.000 1.473 277 I CB -0.680 37.376 38.000 0.094 0.000 1.096 277 I HN 0.441 nan 8.210 nan 0.000 0.443 278 A N 4.251 127.288 122.820 0.362 0.000 2.491 278 A HA 0.392 4.706 4.320 -0.009 0.000 0.261 278 A C -2.220 175.492 177.584 0.214 0.000 1.101 278 A CA -1.038 51.178 52.037 0.299 0.000 0.772 278 A CB -0.729 18.435 19.000 0.273 0.000 1.043 278 A HN 0.266 nan 8.150 nan 0.000 0.501 279 P HA 0.397 nan 4.420 nan 0.000 0.282 279 P C -0.651 176.568 177.300 -0.135 0.000 1.249 279 P CA -0.316 62.639 63.100 -0.242 0.000 0.806 279 P CB 1.529 33.132 31.700 -0.163 0.000 0.984 280 A N 3.568 126.275 122.820 -0.188 0.000 2.444 280 A HA 0.395 4.710 4.320 -0.009 0.000 0.332 280 A C -0.486 177.111 177.584 0.021 0.000 1.430 280 A CA -0.491 51.536 52.037 -0.017 0.000 0.975 280 A CB -0.677 18.351 19.000 0.047 0.000 1.147 280 A HN 0.502 nan 8.150 nan 0.000 0.524 281 L N 2.523 123.768 121.223 0.037 0.000 2.264 281 L HA 0.491 4.825 4.340 -0.009 0.000 0.289 281 L C -0.306 176.621 176.870 0.095 0.000 1.044 281 L CA 0.040 54.921 54.840 0.068 0.000 0.807 281 L CB 0.970 43.077 42.059 0.079 0.000 1.192 281 L HN 0.668 nan 8.230 nan 0.000 0.425 282 D N 2.270 122.725 120.400 0.092 0.000 2.549 282 D HA 0.177 4.811 4.640 -0.009 0.000 0.270 282 D C 0.743 177.077 176.300 0.056 0.000 1.181 282 D CA -0.402 53.631 54.000 0.055 0.000 1.070 282 D CB 1.535 42.350 40.800 0.025 0.000 1.154 282 D HN 0.553 nan 8.370 nan 0.000 0.602 283 K N -0.384 120.020 120.400 0.007 0.000 2.063 283 K HA -0.167 4.147 4.320 -0.009 0.000 0.208 283 K C 0.418 177.001 176.600 -0.029 0.000 1.048 283 K CA 1.937 58.237 56.287 0.022 0.000 0.928 283 K CB 0.105 32.599 32.500 -0.010 0.000 0.713 283 K HN 0.432 nan 8.250 nan 0.000 0.442 284 D N -0.665 119.548 120.400 -0.313 0.000 2.556 284 D HA 0.053 4.687 4.640 -0.009 0.000 0.237 284 D C -0.613 174.814 176.300 -1.455 0.000 1.296 284 D CA -0.388 53.133 54.000 -0.798 0.000 0.807 284 D CB 0.192 40.769 40.800 -0.371 0.000 1.084 284 D HN 0.318 nan 8.370 nan 0.000 0.510 285 K N -1.021 118.754 120.400 -1.042 0.000 2.575 285 K HA 0.789 5.103 4.320 -0.009 0.000 0.279 285 K C -1.773 174.715 176.600 -0.187 0.000 0.969 285 K CA -1.157 54.734 56.287 -0.661 0.000 0.868 285 K CB 1.913 34.174 32.500 -0.397 0.000 1.457 285 K HN -0.040 nan 8.250 nan 0.000 0.426 286 A N 1.742 124.520 122.820 -0.070 0.000 2.393 286 A HA 0.595 4.909 4.320 -0.009 0.000 0.306 286 A C -1.309 175.987 177.584 -0.480 0.000 1.050 286 A CA -0.787 51.143 52.037 -0.178 0.000 0.724 286 A CB 0.877 19.873 19.000 -0.007 0.000 1.248 286 A HN 0.734 nan 8.150 nan 0.000 0.424 287 H N 0.678 119.591 119.070 -0.262 0.000 2.529 287 H HA 0.653 5.201 4.556 -0.013 0.000 0.348 287 H C -1.551 173.466 175.328 -0.518 0.000 1.152 287 H CA -0.163 55.778 56.048 -0.178 0.000 1.202 287 H CB 1.588 31.341 29.762 -0.014 0.000 1.562 287 H HN 0.539 nan 8.280 nan 0.000 0.515 288 F N 0.532 120.601 119.950 0.198 0.000 2.565 288 F HA 0.313 4.832 4.527 -0.014 0.000 0.313 288 F C 0.191 176.051 175.800 0.100 0.000 1.091 288 F CA -1.116 56.961 58.000 0.128 0.000 0.915 288 F CB 1.920 40.967 39.000 0.079 0.000 1.208 288 F HN 0.268 nan 8.300 nan 0.000 0.453 289 V N -0.243 119.821 119.914 0.250 0.000 2.732 289 V HA 0.891 5.005 4.120 -0.009 0.000 0.310 289 V C -0.185 176.115 176.094 0.345 0.000 1.053 289 V CA -0.667 61.732 62.300 0.165 0.000 0.957 289 V CB 1.365 33.187 31.823 -0.002 0.000 1.018 289 V HN 0.850 nan 8.190 nan 0.000 0.452 290 S N 2.234 118.110 115.700 0.294 0.000 2.718 290 S HA 0.492 4.956 4.470 -0.009 0.000 0.300 290 S C 0.557 175.359 174.600 0.336 0.000 1.117 290 S CA -0.584 57.795 58.200 0.298 0.000 1.002 290 S CB 1.044 64.418 63.200 0.292 0.000 1.092 290 S HN 0.717 nan 8.310 nan 0.000 0.542 291 Y N -0.337 119.849 120.300 -0.190 0.000 2.298 291 Y HA -0.173 4.370 4.550 -0.012 0.000 0.287 291 Y C 1.041 176.704 175.900 -0.395 0.000 1.164 291 Y CA 1.354 59.212 58.100 -0.403 0.000 1.229 291 Y CB -0.237 37.709 38.460 -0.857 0.000 0.977 291 Y HN 0.726 nan 8.280 nan 0.000 0.538 292 Y N -1.134 119.288 120.300 0.204 0.000 2.524 292 Y HA 0.316 4.859 4.550 -0.013 0.000 0.266 292 Y C 1.466 177.413 175.900 0.077 0.000 1.180 292 Y CA 0.078 58.246 58.100 0.115 0.000 1.244 292 Y CB 0.730 39.248 38.460 0.097 0.000 1.125 292 Y HN 0.101 nan 8.280 nan 0.000 0.524 293 G N 0.424 109.316 108.800 0.152 0.000 2.132 293 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.234 293 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.234 293 G C -0.241 174.658 174.900 -0.001 0.000 0.989 293 G CA -0.372 44.759 45.100 0.052 0.000 0.676 293 G HN 0.276 nan 8.290 nan 0.000 0.522 294 N N -0.648 118.065 118.700 0.021 0.000 2.476 294 N HA 0.640 5.374 4.740 -0.009 0.000 0.275 294 N C 0.024 175.355 175.510 -0.300 0.000 1.190 294 N CA -0.174 52.788 53.050 -0.146 0.000 0.977 294 N CB 1.880 40.324 38.487 -0.072 0.000 1.200 294 N HN 0.156 nan 8.380 nan 0.000 0.515 295 V N 1.736 121.240 119.914 -0.683 0.000 2.540 295 V HA 0.431 4.545 4.120 -0.009 0.000 0.302 295 V C -1.030 174.692 176.094 -0.619 0.000 1.035 295 V CA -0.679 61.180 62.300 -0.736 0.000 0.873 295 V CB 0.684 31.559 31.823 -1.580 0.000 0.992 295 V HN 0.493 nan 8.190 nan 0.000 0.428 296 Y N 1.217 121.528 120.300 0.018 0.000 2.509 296 Y HA 0.740 5.297 4.550 0.013 0.000 0.341 296 Y C 0.511 176.598 175.900 0.311 0.000 1.038 296 Y CA -0.549 57.662 58.100 0.185 0.000 1.089 296 Y CB 2.555 41.132 38.460 0.196 0.000 1.241 296 Y HN 0.602 nan 8.280 nan 0.000 0.468 297 S N 0.808 116.782 115.700 0.456 0.000 2.548 297 S HA 0.855 5.320 4.470 -0.009 0.000 0.286 297 S C -1.296 173.482 174.600 0.297 0.000 1.098 297 S CA -0.919 57.475 58.200 0.324 0.000 0.930 297 S CB 1.815 65.172 63.200 0.262 0.000 1.070 297 S HN 0.719 nan 8.310 nan 0.000 0.480 298 A N 1.867 124.842 122.820 0.259 0.000 2.332 298 A HA 0.614 4.929 4.320 -0.009 0.000 0.300 298 A C -1.121 176.578 177.584 0.193 0.000 1.153 298 A CA -0.596 51.609 52.037 0.280 0.000 0.764 298 A CB 0.624 19.872 19.000 0.413 0.000 1.174 298 A HN 0.698 nan 8.150 nan 0.000 0.467 299 D N 2.983 123.451 120.400 0.114 0.000 2.317 299 D HA 0.422 5.056 4.640 -0.009 0.000 0.234 299 D C -0.558 175.779 176.300 0.062 0.000 1.112 299 D CA -0.236 53.745 54.000 -0.033 0.000 0.840 299 D CB 0.557 41.342 40.800 -0.025 0.000 1.078 299 D HN 0.422 nan 8.370 nan 0.000 0.486 300 F N 1.587 121.552 119.950 0.026 0.000 2.855 300 F HA 0.214 4.736 4.527 -0.008 0.000 0.317 300 F C 1.614 177.424 175.800 0.017 0.000 1.169 300 F CA -0.705 57.309 58.000 0.024 0.000 1.299 300 F CB -0.301 38.716 39.000 0.028 0.000 0.962 300 F HN 0.163 nan 8.300 nan 0.000 0.506 301 S N -0.453 115.190 115.700 -0.096 0.000 2.399 301 S HA 0.151 4.616 4.470 -0.009 0.000 0.231 301 S C 1.167 175.781 174.600 0.023 0.000 1.022 301 S CA 0.643 58.808 58.200 -0.058 0.000 0.983 301 S CB -0.685 62.468 63.200 -0.078 0.000 0.803 301 S HN 0.563 nan 8.310 nan 0.000 0.480 302 G N 0.104 108.932 108.800 0.047 0.000 2.820 302 G HA2 0.471 4.425 3.960 -0.009 0.000 0.291 302 G HA3 0.471 4.425 3.960 -0.009 0.000 0.291 302 G C -0.380 174.562 174.900 0.070 0.000 1.323 302 G CA -0.311 44.819 45.100 0.050 0.000 1.055 302 G HN 0.074 nan 8.290 nan 0.000 0.520 303 D N -0.040 120.388 120.400 0.046 0.000 2.183 303 D HA 0.128 4.762 4.640 -0.009 0.000 0.203 303 D C 1.412 177.733 176.300 0.035 0.000 0.969 303 D CA 1.450 55.471 54.000 0.036 0.000 0.842 303 D CB 0.078 40.889 40.800 0.017 0.000 0.957 303 D HN 0.608 nan 8.370 nan 0.000 0.484 304 E N 0.849 121.073 120.200 0.040 0.000 2.175 304 E HA 0.457 4.801 4.350 -0.009 0.000 0.278 304 E C -0.331 176.310 176.600 0.069 0.000 0.969 304 E CA -0.613 55.811 56.400 0.040 0.000 0.796 304 E CB 1.398 31.114 29.700 0.028 0.000 1.104 304 E HN -0.097 nan 8.360 nan 0.000 0.395 305 V N 4.184 124.147 119.914 0.081 0.000 2.572 305 V HA 0.237 4.351 4.120 -0.009 0.000 0.291 305 V C 0.047 176.200 176.094 0.099 0.000 1.039 305 V CA -0.571 61.804 62.300 0.124 0.000 1.055 305 V CB 0.962 32.866 31.823 0.136 0.000 0.969 305 V HN 0.656 nan 8.190 nan 0.000 0.482 306 K N 4.414 124.877 120.400 0.104 0.000 2.206 306 K HA 0.591 4.906 4.320 -0.009 0.000 0.264 306 K C -0.503 176.168 176.600 0.118 0.000 0.967 306 K CA -0.454 55.887 56.287 0.090 0.000 0.844 306 K CB 1.859 34.400 32.500 0.068 0.000 1.099 306 K HN 0.569 nan 8.250 nan 0.000 0.441 307 V N -1.196 118.792 119.914 0.123 0.000 2.769 307 V HA 0.711 4.826 4.120 -0.009 0.000 0.312 307 V C -0.457 175.744 176.094 0.178 0.000 1.058 307 V CA -0.646 61.754 62.300 0.166 0.000 0.952 307 V CB 2.015 33.935 31.823 0.161 0.000 1.019 307 V HN 0.687 nan 8.190 nan 0.000 0.445 308 D N 0.288 120.830 120.400 0.237 0.000 2.615 308 D HA 0.789 5.423 4.640 -0.009 0.000 0.267 308 D C -0.247 176.236 176.300 0.306 0.000 1.236 308 D CA 0.961 55.102 54.000 0.234 0.000 0.839 308 D CB 2.095 43.010 40.800 0.191 0.000 1.380 308 D HN 1.609 nan 8.370 nan 0.000 0.433 309 G N 0.693 109.626 108.800 0.222 0.000 2.459 309 G HA2 0.201 4.155 3.960 -0.009 0.000 0.685 309 G HA3 0.201 4.155 3.960 -0.009 0.000 0.685 309 G C -3.001 171.918 174.900 0.032 0.000 1.303 309 G CA -0.695 44.429 45.100 0.040 0.000 0.907 309 G HN 0.457 nan 8.290 nan 0.000 0.632 310 P HA 0.627 nan 4.420 nan 0.000 0.290 310 P C -0.450 176.809 177.300 -0.069 0.000 1.283 310 P CA -0.679 62.121 63.100 -0.500 0.000 0.869 310 P CB 0.972 32.373 31.700 -0.499 0.000 1.100 311 W N 0.232 121.422 121.300 -0.182 0.000 2.639 311 W HA 0.611 5.268 4.660 -0.005 0.000 0.347 311 W C -0.947 175.537 176.519 -0.059 0.000 1.067 311 W CA -1.180 56.117 57.345 -0.080 0.000 1.218 311 W CB 0.728 30.160 29.460 -0.046 0.000 1.393 311 W HN 0.270 nan 8.180 nan 0.000 0.557 312 S N 1.212 117.049 115.700 0.229 0.000 2.508 312 S HA 0.328 4.793 4.470 -0.009 0.000 0.284 312 S C 0.922 175.639 174.600 0.196 0.000 1.192 312 S CA -0.667 57.593 58.200 0.101 0.000 1.070 312 S CB 0.909 64.186 63.200 0.129 0.000 1.004 312 S HN 0.520 nan 8.310 nan 0.000 0.493 313 L N 3.963 125.215 121.223 0.048 0.000 2.362 313 L HA 0.112 4.446 4.340 -0.009 0.000 0.219 313 L C 0.104 177.180 176.870 0.342 0.000 1.134 313 L CA 0.646 55.599 54.840 0.189 0.000 0.807 313 L CB -0.371 41.751 42.059 0.105 0.000 0.927 313 L HN 0.491 nan 8.230 nan 0.000 0.447 314 L N 0.590 121.977 121.223 0.272 0.000 2.307 314 L HA 0.277 4.611 4.340 -0.009 0.000 0.282 314 L C -0.026 176.940 176.870 0.160 0.000 1.051 314 L CA -0.773 54.234 54.840 0.278 0.000 0.804 314 L CB 0.908 43.117 42.059 0.250 0.000 1.197 314 L HN 0.133 nan 8.230 nan 0.000 0.431 315 N N 0.187 118.939 118.700 0.087 0.000 2.566 315 N HA 0.158 4.892 4.740 -0.009 0.000 0.299 315 N C 0.219 175.764 175.510 0.059 0.000 1.277 315 N CA -0.634 52.441 53.050 0.041 0.000 0.965 315 N CB 0.465 38.935 38.487 -0.029 0.000 1.142 315 N HN 0.395 nan 8.380 nan 0.000 0.596 316 D N -0.708 119.716 120.400 0.040 0.000 2.117 316 D HA -0.172 4.462 4.640 -0.009 0.000 0.198 316 D C 1.298 177.638 176.300 0.067 0.000 0.982 316 D CA 1.120 55.152 54.000 0.053 0.000 0.828 316 D CB -0.207 40.613 40.800 0.035 0.000 0.967 316 D HN 0.815 nan 8.370 nan 0.000 0.464 317 E N 0.730 120.958 120.200 0.048 0.000 2.118 317 E HA -0.194 4.150 4.350 -0.009 0.000 0.195 317 E C 1.096 177.779 176.600 0.139 0.000 0.992 317 E CA 1.154 57.594 56.400 0.068 0.000 0.804 317 E CB 0.179 29.894 29.700 0.024 0.000 0.741 317 E HN 0.132 nan 8.360 nan 0.000 0.458 318 D N -0.045 120.440 120.400 0.141 0.000 2.178 318 D HA -0.111 4.523 4.640 -0.009 0.000 0.202 318 D C 1.969 178.503 176.300 0.390 0.000 0.974 318 D CA 0.754 54.934 54.000 0.301 0.000 0.841 318 D CB -0.074 40.896 40.800 0.282 0.000 0.953 318 D HN 0.030 nan 8.370 nan 0.000 0.478 319 K N 0.675 121.218 120.400 0.238 0.000 2.148 319 K HA 0.029 4.343 4.320 -0.009 0.000 0.204 319 K C 2.320 179.019 176.600 0.166 0.000 1.050 319 K CA 0.753 57.155 56.287 0.192 0.000 0.942 319 K CB -0.682 31.896 32.500 0.130 0.000 0.724 319 K HN 0.326 nan 8.250 nan 0.000 0.446 320 A N 1.256 124.173 122.820 0.161 0.000 1.940 320 A HA -0.140 4.175 4.320 -0.009 0.000 0.219 320 A C 1.910 179.563 177.584 0.116 0.000 1.176 320 A CA 1.506 53.617 52.037 0.122 0.000 0.631 320 A CB -0.198 18.871 19.000 0.116 0.000 0.814 320 A HN 0.194 nan 8.150 nan 0.000 0.446 321 K N -0.163 120.340 120.400 0.170 0.000 2.397 321 K HA 0.082 4.396 4.320 -0.009 0.000 0.202 321 K C -0.306 176.253 176.600 -0.069 0.000 1.022 321 K CA -0.148 56.170 56.287 0.051 0.000 1.141 321 K CB -0.050 32.491 32.500 0.069 0.000 0.857 321 K HN 0.525 nan 8.250 nan 0.000 0.514 322 N N 0.674 119.408 118.700 0.057 0.000 2.740 322 N HA -0.187 4.547 4.740 -0.009 0.000 0.248 322 N C -0.975 174.514 175.510 -0.035 0.000 1.062 322 N CA 0.638 53.705 53.050 0.028 0.000 0.704 322 N CB -1.496 36.982 38.487 -0.015 0.000 0.968 322 N HN 0.258 nan 8.380 nan 0.000 0.547 323 W N 0.375 121.678 121.300 0.005 0.000 2.264 323 W HA 0.304 4.959 4.660 -0.008 0.000 0.331 323 W C 1.179 177.562 176.519 -0.226 0.000 1.364 323 W CA -0.100 57.176 57.345 -0.115 0.000 1.253 323 W CB 0.574 30.026 29.460 -0.013 0.000 1.215 323 W HN 0.074 nan 8.180 nan 0.000 0.561 324 V N 1.829 121.616 119.914 -0.212 0.000 3.188 324 V HA 0.673 4.788 4.120 -0.009 0.000 0.305 324 V C -2.810 173.039 176.094 -0.408 0.000 1.232 324 V CA -3.461 58.686 62.300 -0.256 0.000 1.043 324 V CB 1.808 33.510 31.823 -0.202 0.000 1.068 324 V HN 0.230 nan 8.190 nan 0.000 0.439 325 P HA 0.619 nan 4.420 nan 0.000 0.274 325 P C -0.153 177.113 177.300 -0.055 0.000 1.237 325 P CA 0.301 63.264 63.100 -0.229 0.000 0.793 325 P CB 1.036 32.559 31.700 -0.295 0.000 0.977 326 G N -0.720 108.085 108.800 0.010 0.000 2.759 326 G HA2 0.645 4.599 3.960 -0.009 0.000 0.297 326 G HA3 0.645 4.599 3.960 -0.009 0.000 0.297 326 G C -0.886 174.033 174.900 0.031 0.000 1.434 326 G CA -0.186 45.003 45.100 0.149 0.000 0.980 326 G HN 0.794 nan 8.290 nan 0.000 0.531 327 G N -0.426 108.355 108.800 -0.031 0.000 2.332 327 G HA2 0.345 4.300 3.960 -0.009 0.000 0.265 327 G HA3 0.345 4.300 3.960 -0.009 0.000 0.265 327 G C -0.531 174.286 174.900 -0.139 0.000 1.329 327 G CA 0.088 45.178 45.100 -0.016 0.000 0.949 327 G HN 0.686 nan 8.290 nan 0.000 0.476 328 Y N 0.005 120.409 120.300 0.173 0.000 3.031 328 Y HA 0.390 4.935 4.550 -0.008 0.000 0.193 328 Y C 1.603 177.666 175.900 0.271 0.000 0.940 328 Y CA 0.218 58.424 58.100 0.176 0.000 1.653 328 Y CB 0.283 38.655 38.460 -0.146 0.000 1.333 328 Y HN 0.295 nan 8.280 nan 0.000 0.451 329 N N 2.905 121.805 118.700 0.334 0.000 3.050 329 N HA 0.119 4.853 4.740 -0.009 0.000 0.289 329 N C 0.468 176.101 175.510 0.206 0.000 1.209 329 N CA 0.220 53.432 53.050 0.270 0.000 1.154 329 N CB 0.184 38.788 38.487 0.193 0.000 1.444 329 N HN 0.483 nan 8.380 nan 0.000 0.529 330 L N -0.816 120.488 121.223 0.134 0.000 2.607 330 L HA 0.311 4.645 4.340 -0.009 0.000 0.228 330 L C 0.240 176.938 176.870 -0.286 0.000 1.123 330 L CA -0.101 54.747 54.840 0.013 0.000 0.890 330 L CB 0.252 42.286 42.059 -0.042 0.000 1.103 330 L HN -0.072 nan 8.230 nan 0.000 0.468 331 V N -2.680 117.135 119.914 -0.165 0.000 3.102 331 V HA 1.053 5.167 4.120 -0.009 0.000 0.312 331 V C -0.135 175.917 176.094 -0.070 0.000 1.135 331 V CA 0.060 62.267 62.300 -0.155 0.000 1.022 331 V CB 1.255 33.022 31.823 -0.094 0.000 1.056 331 V HN 0.120 nan 8.190 nan 0.000 0.436 332 G N 0.650 109.448 108.800 -0.004 0.000 2.698 332 G HA2 0.658 4.612 3.960 -0.009 0.000 0.293 332 G HA3 0.658 4.612 3.960 -0.009 0.000 0.293 332 G C -2.374 172.626 174.900 0.166 0.000 1.437 332 G CA -0.746 44.389 45.100 0.059 0.000 0.852 332 G HN 1.166 nan 8.290 nan 0.000 0.499 333 L N 0.968 122.284 121.223 0.154 0.000 2.385 333 L HA 0.538 4.872 4.340 -0.009 0.000 0.273 333 L C -0.414 176.582 176.870 0.209 0.000 0.990 333 L CA -0.867 54.091 54.840 0.196 0.000 0.821 333 L CB 1.844 43.986 42.059 0.139 0.000 1.279 333 L HN 0.716 nan 8.230 nan 0.000 0.412 334 H N 5.030 124.221 119.070 0.201 0.000 2.761 334 H HA 0.282 4.831 4.556 -0.011 0.000 0.284 334 H C 0.470 175.849 175.328 0.084 0.000 1.105 334 H CA -0.059 56.067 56.048 0.129 0.000 1.352 334 H CB 0.902 30.787 29.762 0.205 0.000 1.423 334 H HN 0.735 nan 8.280 nan 0.000 0.464 335 R N 3.021 123.395 120.500 -0.209 0.000 2.092 335 R HA -0.087 4.247 4.340 -0.009 0.000 0.231 335 R C 2.238 178.458 176.300 -0.133 0.000 1.119 335 R CA 1.237 57.269 56.100 -0.113 0.000 0.970 335 R CB 0.050 30.295 30.300 -0.092 0.000 0.864 335 R HN 0.588 nan 8.270 nan 0.000 0.440 336 A N 1.082 123.727 122.820 -0.293 0.000 1.933 336 A HA -0.183 4.131 4.320 -0.009 0.000 0.218 336 A C 2.177 179.774 177.584 0.021 0.000 1.175 336 A CA 2.038 53.999 52.037 -0.127 0.000 0.628 336 A CB -0.363 18.559 19.000 -0.129 0.000 0.814 336 A HN 0.438 nan 8.150 nan 0.000 0.444 337 S N -2.752 113.043 115.700 0.158 0.000 2.503 337 S HA 0.390 4.854 4.470 -0.009 0.000 0.215 337 S C 1.482 176.141 174.600 0.099 0.000 1.003 337 S CA 1.132 59.443 58.200 0.186 0.000 0.910 337 S CB -0.075 63.307 63.200 0.303 0.000 0.790 337 S HN 1.932 nan 8.310 nan 0.000 0.514 338 G N 1.644 110.498 108.800 0.091 0.000 2.148 338 G HA2 -0.267 3.687 3.960 -0.009 0.000 0.254 338 G HA3 -0.267 3.687 3.960 -0.009 0.000 0.254 338 G C 0.034 174.943 174.900 0.015 0.000 0.981 338 G CA -0.012 45.113 45.100 0.041 0.000 0.670 338 G HN 0.571 nan 8.290 nan 0.000 0.528 339 R N -0.192 120.349 120.500 0.069 0.000 2.298 339 R HA 0.518 4.853 4.340 -0.009 0.000 0.310 339 R C 0.468 176.731 176.300 -0.062 0.000 1.068 339 R CA -0.207 55.859 56.100 -0.058 0.000 0.957 339 R CB 0.826 31.074 30.300 -0.086 0.000 1.003 339 R HN 0.418 nan 8.270 nan 0.000 0.454 340 M N 3.589 123.074 119.600 -0.192 0.000 2.238 340 M HA 0.311 4.786 4.480 -0.009 0.000 0.350 340 M C -1.522 174.573 176.300 -0.343 0.000 1.138 340 M CA -0.605 54.625 55.300 -0.117 0.000 1.040 340 M CB 0.928 33.481 32.600 -0.078 0.000 1.639 340 M HN 0.428 nan 8.290 nan 0.000 0.451 341 Y N 3.526 123.782 120.300 -0.074 0.000 2.360 341 Y HA 0.660 5.207 4.550 -0.004 0.000 0.337 341 Y C -0.536 175.231 175.900 -0.221 0.000 1.039 341 Y CA -0.739 57.281 58.100 -0.132 0.000 1.109 341 Y CB 1.649 40.008 38.460 -0.169 0.000 1.201 341 Y HN 0.388 nan 8.280 nan 0.000 0.458 342 V N 3.940 123.773 119.914 -0.136 0.000 2.733 342 V HA 0.334 4.448 4.120 -0.009 0.000 0.306 342 V C -0.770 175.194 176.094 -0.217 0.000 1.084 342 V CA -1.526 60.632 62.300 -0.238 0.000 0.905 342 V CB 1.669 33.386 31.823 -0.176 0.000 1.010 342 V HN 0.580 nan 8.190 nan 0.000 0.424 343 F N 5.038 124.923 119.950 -0.109 0.000 2.456 343 F HA 0.555 5.077 4.527 -0.008 0.000 0.358 343 F C 0.528 176.226 175.800 -0.171 0.000 1.095 343 F CA -0.040 57.903 58.000 -0.095 0.000 1.216 343 F CB 0.879 39.849 39.000 -0.051 0.000 1.125 343 F HN 0.239 nan 8.300 nan 0.000 0.549 344 M N 4.288 123.919 119.600 0.052 0.000 2.572 344 M HA 0.383 4.858 4.480 -0.009 0.000 0.299 344 M C -0.614 175.833 176.300 0.245 0.000 1.205 344 M CA -0.639 54.601 55.300 -0.101 0.000 0.876 344 M CB 2.487 34.651 32.600 -0.726 0.000 1.728 344 M HN 0.629 nan 8.290 nan 0.000 0.458 345 H N -0.394 118.751 119.070 0.125 0.000 2.961 345 H HA 0.676 5.228 4.556 -0.007 0.000 0.371 345 H C -3.279 171.747 175.328 -0.504 0.000 1.190 345 H CA -1.806 54.193 56.048 -0.082 0.000 1.138 345 H CB 1.784 31.534 29.762 -0.020 0.000 1.816 345 H HN 0.280 nan 8.280 nan 0.000 0.551 346 P HA 0.071 nan 4.420 nan 0.000 0.279 346 P C -0.492 176.596 177.300 -0.353 0.000 1.282 346 P CA -0.100 62.373 63.100 -1.045 0.000 0.788 346 P CB 0.716 31.745 31.700 -1.118 0.000 1.139 347 D N -2.765 117.467 120.400 -0.280 0.000 2.772 347 D HA -0.128 4.507 4.640 -0.009 0.000 0.233 347 D C 0.726 176.998 176.300 -0.046 0.000 1.143 347 D CA 1.357 55.295 54.000 -0.104 0.000 0.700 347 D CB -2.074 38.694 40.800 -0.052 0.000 1.076 347 D HN 0.643 nan 8.370 nan 0.000 0.430 348 G N 0.492 109.240 108.800 -0.088 0.000 2.380 348 G HA2 0.355 4.309 3.960 -0.009 0.000 0.242 348 G HA3 0.355 4.309 3.960 -0.009 0.000 0.242 348 G C 0.486 175.377 174.900 -0.015 0.000 1.298 348 G CA 0.330 45.392 45.100 -0.063 0.000 0.878 348 G HN 0.458 nan 8.290 nan 0.000 0.542 349 K N 0.267 120.651 120.400 -0.027 0.000 2.614 349 K HA 0.462 4.776 4.320 -0.009 0.000 0.293 349 K C -0.982 175.622 176.600 0.007 0.000 1.045 349 K CA -1.051 55.247 56.287 0.018 0.000 0.880 349 K CB 0.869 33.373 32.500 0.007 0.000 1.552 349 K HN 0.313 nan 8.250 nan 0.000 0.404 350 E N 0.171 120.407 120.200 0.060 0.000 2.558 350 E HA 0.206 4.551 4.350 -0.009 0.000 0.255 350 E C 0.783 177.395 176.600 0.020 0.000 0.968 350 E CA 2.341 58.786 56.400 0.073 0.000 0.939 350 E CB -0.198 29.554 29.700 0.087 0.000 0.921 350 E HN 0.852 nan 8.360 nan 0.000 0.477 351 G N 2.979 111.812 108.800 0.056 0.000 2.176 351 G HA2 -0.282 3.672 3.960 -0.009 0.000 0.232 351 G HA3 -0.282 3.672 3.960 -0.009 0.000 0.232 351 G C 0.756 175.455 174.900 -0.335 0.000 0.986 351 G CA 0.594 45.674 45.100 -0.034 0.000 0.643 351 G HN 0.900 nan 8.290 nan 0.000 0.522 352 T N -1.465 112.802 114.554 -0.479 0.000 3.145 352 T HA 0.221 4.565 4.350 -0.009 0.000 0.255 352 T C 1.813 176.158 174.700 -0.592 0.000 1.039 352 T CA 0.901 62.319 62.100 -1.137 0.000 0.928 352 T CB -0.515 67.623 68.868 -1.218 0.000 1.029 352 T HN 0.731 nan 8.240 nan 0.000 0.554 353 H N 1.293 120.130 119.070 -0.389 0.000 2.545 353 H HA 0.193 4.743 4.556 -0.009 0.000 0.282 353 H C 0.933 176.206 175.328 -0.091 0.000 1.020 353 H CA 0.520 56.386 56.048 -0.303 0.000 1.243 353 H CB -0.149 28.996 29.762 -1.029 0.000 1.377 353 H HN 0.426 nan 8.280 nan 0.000 0.581 354 K N 0.283 120.465 120.400 -0.363 0.000 2.414 354 K HA 0.153 4.468 4.320 -0.009 0.000 0.204 354 K C -0.592 175.987 176.600 -0.034 0.000 1.026 354 K CA -0.538 55.576 56.287 -0.288 0.000 1.108 354 K CB 0.492 32.719 32.500 -0.454 0.000 0.855 354 K HN -0.063 nan 8.250 nan 0.000 0.517 355 F N 2.655 122.399 119.950 -0.344 0.000 2.518 355 F HA 0.124 4.646 4.527 -0.008 0.000 0.359 355 F C -1.734 173.882 175.800 -0.307 0.000 1.118 355 F CA -2.906 54.845 58.000 -0.416 0.000 1.287 355 F CB -0.153 38.348 39.000 -0.832 0.000 1.132 355 F HN -0.069 nan 8.300 nan 0.000 0.587 356 P HA 0.108 nan 4.420 nan 0.000 0.268 356 P C -1.057 176.188 177.300 -0.092 0.000 1.208 356 P CA -0.321 62.691 63.100 -0.147 0.000 0.777 356 P CB 0.372 31.968 31.700 -0.173 0.000 0.875 357 A N 2.322 125.049 122.820 -0.154 0.000 2.451 357 A HA 0.399 4.713 4.320 -0.009 0.000 0.266 357 A C 1.499 179.122 177.584 0.065 0.000 1.119 357 A CA 0.335 52.360 52.037 -0.020 0.000 0.786 357 A CB -0.445 18.449 19.000 -0.177 0.000 1.061 357 A HN 0.578 nan 8.150 nan 0.000 0.503 358 A N 2.778 125.711 122.820 0.188 0.000 1.929 358 A HA 0.153 4.467 4.320 -0.009 0.000 0.216 358 A C 0.834 178.607 177.584 0.315 0.000 1.176 358 A CA 1.221 53.398 52.037 0.233 0.000 0.628 358 A CB -0.027 19.129 19.000 0.260 0.000 0.816 358 A HN 0.826 nan 8.150 nan 0.000 0.444 359 E N -1.669 118.757 120.200 0.375 0.000 2.408 359 E HA 0.578 4.923 4.350 -0.009 0.000 0.275 359 E C -1.606 175.177 176.600 0.305 0.000 0.935 359 E CA -0.706 55.901 56.400 0.345 0.000 0.775 359 E CB 1.944 31.900 29.700 0.428 0.000 1.277 359 E HN 0.254 nan 8.360 nan 0.000 0.455 360 I N 1.523 122.274 120.570 0.302 0.000 2.339 360 I HA 0.323 4.488 4.170 -0.009 0.000 0.290 360 I C -0.817 175.510 176.117 0.350 0.000 0.994 360 I CA -0.687 60.775 61.300 0.269 0.000 1.191 360 I CB 0.603 38.704 38.000 0.169 0.000 1.343 360 I HN 0.243 nan 8.210 nan 0.000 0.458 361 W N 5.523 126.783 121.300 -0.067 0.000 2.449 361 W HA 0.546 5.195 4.660 -0.017 0.000 0.331 361 W C -0.534 175.862 176.519 -0.205 0.000 1.119 361 W CA -0.986 56.272 57.345 -0.144 0.000 1.240 361 W CB 1.202 30.564 29.460 -0.163 0.000 1.251 361 W HN 0.004 nan 8.180 nan 0.000 0.576 362 V N 5.667 125.545 119.914 -0.061 0.000 2.378 362 V HA 0.405 4.519 4.120 -0.009 0.000 0.288 362 V C -0.063 175.897 176.094 -0.224 0.000 1.016 362 V CA -0.931 61.172 62.300 -0.328 0.000 0.840 362 V CB 0.954 32.553 31.823 -0.372 0.000 0.994 362 V HN 0.325 nan 8.190 nan 0.000 0.431 363 M N 3.319 122.795 119.600 -0.207 0.000 2.294 363 M HA 0.455 4.929 4.480 -0.009 0.000 0.335 363 M C -0.460 175.778 176.300 -0.103 0.000 1.079 363 M CA -0.706 54.557 55.300 -0.062 0.000 0.982 363 M CB 1.517 34.188 32.600 0.117 0.000 1.651 363 M HN 0.563 nan 8.290 nan 0.000 0.437 364 D N 2.472 122.811 120.400 -0.102 0.000 2.336 364 D HA 0.111 4.745 4.640 -0.009 0.000 0.249 364 D C 0.951 177.160 176.300 -0.151 0.000 1.213 364 D CA 0.179 54.108 54.000 -0.119 0.000 0.870 364 D CB 1.190 41.915 40.800 -0.125 0.000 1.076 364 D HN 0.761 nan 8.370 nan 0.000 0.483 365 T N 1.210 115.684 114.554 -0.133 0.000 3.085 365 T HA -0.032 4.313 4.350 -0.009 0.000 0.263 365 T C 1.544 176.102 174.700 -0.237 0.000 1.127 365 T CA 0.697 62.695 62.100 -0.170 0.000 1.103 365 T CB 0.264 68.975 68.868 -0.263 0.000 0.921 365 T HN 0.284 nan 8.240 nan 0.000 0.510 366 K N 1.299 121.588 120.400 -0.187 0.000 2.021 366 K HA 0.002 4.317 4.320 -0.009 0.000 0.205 366 K C 2.730 179.182 176.600 -0.246 0.000 1.047 366 K CA 1.641 57.824 56.287 -0.173 0.000 0.943 366 K CB -0.243 32.194 32.500 -0.106 0.000 0.725 366 K HN 0.539 nan 8.250 nan 0.000 0.439 367 T N -1.240 113.167 114.554 -0.245 0.000 3.067 367 T HA 0.071 4.415 4.350 -0.009 0.000 0.261 367 T C 0.341 174.815 174.700 -0.377 0.000 1.110 367 T CA 0.160 62.110 62.100 -0.250 0.000 1.113 367 T CB -0.168 68.595 68.868 -0.176 0.000 0.917 367 T HN 0.143 nan 8.240 nan 0.000 0.499 368 K N 0.722 120.769 120.400 -0.588 0.000 3.167 368 K HA -0.121 4.194 4.320 -0.009 0.000 0.272 368 K C -0.652 175.674 176.600 -0.456 0.000 1.137 368 K CA 0.396 56.053 56.287 -1.051 0.000 0.800 368 K CB -1.158 30.560 32.500 -1.304 0.000 1.253 368 K HN 0.487 nan 8.250 nan 0.000 0.497 369 Q N 0.424 120.083 119.800 -0.236 0.000 2.397 369 Q HA 0.312 4.646 4.340 -0.009 0.000 0.275 369 Q C -0.538 175.418 176.000 -0.072 0.000 1.090 369 Q CA -0.822 54.919 55.803 -0.104 0.000 0.809 369 Q CB 2.215 30.876 28.738 -0.129 0.000 1.362 369 Q HN 0.231 nan 8.270 nan 0.000 0.431 370 R N 0.894 121.342 120.500 -0.087 0.000 2.491 370 R HA 0.158 4.493 4.340 -0.009 0.000 0.283 370 R C 0.862 177.052 176.300 -0.184 0.000 1.072 370 R CA 0.223 56.226 56.100 -0.161 0.000 1.048 370 R CB 0.441 30.541 30.300 -0.333 0.000 0.983 370 R HN 0.527 nan 8.270 nan 0.000 0.450 371 V N 0.498 120.306 119.914 -0.177 0.000 3.645 371 V HA 0.538 4.652 4.120 -0.009 0.000 0.275 371 V C 0.153 176.151 176.094 -0.161 0.000 1.356 371 V CA 0.575 62.782 62.300 -0.156 0.000 1.051 371 V CB 0.189 31.934 31.823 -0.130 0.000 0.828 371 V HN 0.714 nan 8.190 nan 0.000 0.441 372 A N 1.214 123.918 122.820 -0.194 0.000 2.608 372 A HA 0.874 5.188 4.320 -0.009 0.000 0.292 372 A C -0.819 176.639 177.584 -0.210 0.000 1.066 372 A CA -0.738 51.198 52.037 -0.169 0.000 0.676 372 A CB 1.493 20.433 19.000 -0.101 0.000 1.277 372 A HN 0.682 nan 8.150 nan 0.000 0.413 373 R N 0.542 120.936 120.500 -0.177 0.000 2.626 373 R HA 0.824 5.159 4.340 -0.009 0.000 0.274 373 R C -1.299 174.994 176.300 -0.012 0.000 1.031 373 R CA -0.554 55.466 56.100 -0.133 0.000 0.898 373 R CB 1.259 31.337 30.300 -0.371 0.000 1.222 373 R HN 1.308 nan 8.270 nan 0.000 0.455 374 I N -2.154 118.465 120.570 0.081 0.000 3.095 374 I HA 0.616 4.780 4.170 -0.009 0.000 0.310 374 I C -2.869 173.342 176.117 0.157 0.000 1.196 374 I CA -3.285 58.077 61.300 0.102 0.000 0.985 374 I CB 2.663 40.720 38.000 0.094 0.000 1.250 374 I HN 0.350 nan 8.210 nan 0.000 0.446 375 P HA 0.154 nan 4.420 nan 0.000 0.268 375 P C 0.589 178.001 177.300 0.187 0.000 1.205 375 P CA 0.054 63.260 63.100 0.177 0.000 0.771 375 P CB 0.875 32.666 31.700 0.151 0.000 0.858 376 G N 2.773 111.680 108.800 0.179 0.000 2.777 376 G HA2 -0.096 3.859 3.960 -0.009 0.000 0.211 376 G HA3 -0.096 3.859 3.960 -0.009 0.000 0.211 376 G C 0.408 175.363 174.900 0.090 0.000 1.149 376 G CA -0.259 44.931 45.100 0.150 0.000 0.785 376 G HN 0.517 nan 8.290 nan 0.000 0.536 377 R N 0.355 120.910 120.500 0.091 0.000 3.516 377 R HA -0.165 4.170 4.340 -0.009 0.000 0.271 377 R C -0.199 176.088 176.300 -0.021 0.000 1.098 377 R CA 0.650 56.781 56.100 0.051 0.000 0.732 377 R CB -1.970 28.385 30.300 0.092 0.000 1.152 377 R HN 0.426 nan 8.270 nan 0.000 0.455 378 D N -3.282 117.084 120.400 -0.056 0.000 2.945 378 D HA -0.197 4.438 4.640 -0.009 0.000 0.225 378 D C 0.312 176.492 176.300 -0.201 0.000 1.158 378 D CA 1.590 55.521 54.000 -0.115 0.000 0.805 378 D CB -1.162 39.583 40.800 -0.091 0.000 1.098 378 D HN 0.678 nan 8.370 nan 0.000 0.426 379 A N -0.227 122.404 122.820 -0.314 0.000 2.386 379 A HA 0.504 4.818 4.320 -0.009 0.000 0.248 379 A C 1.370 178.492 177.584 -0.771 0.000 1.082 379 A CA -0.000 51.728 52.037 -0.515 0.000 0.789 379 A CB 0.513 19.153 19.000 -0.600 0.000 1.025 379 A HN 0.243 nan 8.150 nan 0.000 0.490 380 L N 0.423 121.368 121.223 -0.463 0.000 2.730 380 L HA 0.202 4.536 4.340 -0.009 0.000 0.236 380 L C 0.531 177.499 176.870 0.162 0.000 1.061 380 L CA 0.417 55.160 54.840 -0.161 0.000 0.898 380 L CB 0.418 42.514 42.059 0.062 0.000 1.270 380 L HN 0.609 nan 8.230 nan 0.000 0.500 381 S N 0.251 116.090 115.700 0.233 0.000 2.595 381 S HA 0.806 5.271 4.470 -0.009 0.000 0.281 381 S C -0.667 174.197 174.600 0.440 0.000 1.117 381 S CA -0.639 57.790 58.200 0.382 0.000 0.873 381 S CB 2.494 65.789 63.200 0.158 0.000 1.108 381 S HN 0.164 nan 8.310 nan 0.000 0.477 382 M N -0.013 119.759 119.600 0.286 0.000 2.716 382 M HA 0.861 5.335 4.480 -0.009 0.000 0.278 382 M C -0.973 175.378 176.300 0.086 0.000 1.281 382 M CA -0.554 54.844 55.300 0.163 0.000 0.814 382 M CB 2.067 34.663 32.600 -0.006 0.000 1.719 382 M HN 0.512 nan 8.290 nan 0.000 0.457 383 T N 0.533 115.131 114.554 0.074 0.000 2.840 383 T HA 0.695 5.039 4.350 -0.009 0.000 0.317 383 T C -1.995 172.798 174.700 0.155 0.000 1.401 383 T CA -0.624 61.540 62.100 0.107 0.000 1.028 383 T CB 1.695 70.637 68.868 0.124 0.000 1.317 383 T HN 0.614 nan 8.240 nan 0.000 0.495 384 I N 2.870 123.528 120.570 0.146 0.000 2.509 384 I HA 0.432 4.597 4.170 -0.009 0.000 0.293 384 I C -0.389 175.730 176.117 0.005 0.000 1.020 384 I CA -0.749 60.591 61.300 0.067 0.000 1.088 384 I CB 1.735 39.727 38.000 -0.013 0.000 1.267 384 I HN 0.772 nan 8.210 nan 0.000 0.430 385 D N 4.279 124.525 120.400 -0.258 0.000 2.349 385 D HA 0.246 4.881 4.640 -0.009 0.000 0.232 385 D C 0.910 177.064 176.300 -0.243 0.000 1.071 385 D CA -0.317 53.369 54.000 -0.523 0.000 0.832 385 D CB 1.346 41.376 40.800 -1.283 0.000 1.086 385 D HN 0.270 nan 8.370 nan 0.000 0.504 386 Q N 2.419 122.124 119.800 -0.159 0.000 2.046 386 Q HA -0.172 4.163 4.340 -0.009 0.000 0.200 386 Q C 1.592 177.542 176.000 -0.085 0.000 0.975 386 Q CA 1.493 57.225 55.803 -0.119 0.000 0.836 386 Q CB -0.200 28.460 28.738 -0.130 0.000 0.896 386 Q HN 0.616 nan 8.270 nan 0.000 0.428 387 Q N 0.274 120.014 119.800 -0.100 0.000 2.079 387 Q HA -0.087 4.248 4.340 -0.009 0.000 0.200 387 Q C 1.660 177.636 176.000 -0.041 0.000 0.974 387 Q CA 1.301 57.068 55.803 -0.060 0.000 0.840 387 Q CB -0.040 28.664 28.738 -0.056 0.000 0.898 387 Q HN 0.102 nan 8.270 nan 0.000 0.430 388 R N 0.335 120.782 120.500 -0.089 0.000 2.362 388 R HA 0.190 4.525 4.340 -0.009 0.000 0.227 388 R C -0.635 175.640 176.300 -0.041 0.000 0.905 388 R CA -0.028 56.037 56.100 -0.058 0.000 1.067 388 R CB 0.237 30.485 30.300 -0.086 0.000 1.078 388 R HN 0.182 nan 8.270 nan 0.000 0.516 389 N N 0.909 119.600 118.700 -0.014 0.000 2.696 389 N HA -0.204 4.530 4.740 -0.009 0.000 0.256 389 N C -1.163 174.316 175.510 -0.051 0.000 1.031 389 N CA 0.951 54.017 53.050 0.026 0.000 0.730 389 N CB -1.196 37.312 38.487 0.035 0.000 0.894 389 N HN 0.228 nan 8.380 nan 0.000 0.544 390 L N -0.163 120.997 121.223 -0.105 0.000 2.370 390 L HA 0.659 4.993 4.340 -0.009 0.000 0.266 390 L C 0.219 177.069 176.870 -0.034 0.000 1.002 390 L CA -0.638 54.160 54.840 -0.071 0.000 0.818 390 L CB 2.289 44.279 42.059 -0.115 0.000 1.325 390 L HN 0.156 nan 8.230 nan 0.000 0.418 391 M N 3.230 122.850 119.600 0.035 0.000 2.326 391 M HA 0.568 5.042 4.480 -0.009 0.000 0.306 391 M C -1.861 174.551 176.300 0.187 0.000 1.054 391 M CA -0.480 54.841 55.300 0.035 0.000 0.922 391 M CB 1.824 34.311 32.600 -0.189 0.000 1.632 391 M HN 0.475 nan 8.290 nan 0.000 0.436 392 L N 3.797 125.116 121.223 0.160 0.000 2.322 392 L HA 0.692 5.027 4.340 -0.009 0.000 0.279 392 L C 0.156 177.123 176.870 0.161 0.000 1.036 392 L CA -0.680 54.220 54.840 0.100 0.000 0.807 392 L CB 1.857 43.847 42.059 -0.116 0.000 1.226 392 L HN 0.792 nan 8.230 nan 0.000 0.433 393 T N 0.495 115.187 114.554 0.229 0.000 2.924 393 T HA 0.771 5.116 4.350 -0.009 0.000 0.291 393 T C -0.980 173.799 174.700 0.131 0.000 1.045 393 T CA -0.798 61.464 62.100 0.271 0.000 1.015 393 T CB 2.226 71.339 68.868 0.408 0.000 1.103 393 T HN 0.358 nan 8.240 nan 0.000 0.496 394 L N 1.951 123.227 121.223 0.089 0.000 2.505 394 L HA 0.587 4.922 4.340 -0.009 0.000 0.266 394 L C -0.587 176.252 176.870 -0.052 0.000 0.954 394 L CA -0.373 54.468 54.840 0.002 0.000 0.852 394 L CB 2.090 44.148 42.059 -0.002 0.000 1.282 394 L HN 0.880 nan 8.230 nan 0.000 0.403 395 D N 1.915 122.273 120.400 -0.070 0.000 2.363 395 D HA 0.403 5.037 4.640 -0.009 0.000 0.214 395 D C 1.097 177.341 176.300 -0.094 0.000 1.093 395 D CA 0.572 54.513 54.000 -0.099 0.000 0.837 395 D CB 0.788 41.535 40.800 -0.089 0.000 0.948 395 D HN 0.938 nan 8.370 nan 0.000 0.507 396 G N -0.809 107.937 108.800 -0.090 0.000 2.391 396 G HA2 -0.159 3.796 3.960 -0.009 0.000 0.204 396 G HA3 -0.159 3.796 3.960 -0.009 0.000 0.204 396 G C 1.074 175.932 174.900 -0.069 0.000 1.012 396 G CA 0.049 45.090 45.100 -0.098 0.000 0.651 396 G HN 0.761 nan 8.290 nan 0.000 0.494 397 G N -0.334 108.432 108.800 -0.056 0.000 2.535 397 G HA2 0.348 4.302 3.960 -0.009 0.000 0.191 397 G HA3 0.348 4.302 3.960 -0.009 0.000 0.191 397 G C 0.100 174.972 174.900 -0.047 0.000 1.242 397 G CA 0.576 45.655 45.100 -0.035 0.000 0.797 397 G HN 0.451 nan 8.290 nan 0.000 0.863 398 N N 0.393 119.056 118.700 -0.062 0.000 2.269 398 N HA 0.560 5.294 4.740 -0.009 0.000 0.304 398 N C -1.347 174.115 175.510 -0.081 0.000 1.072 398 N CA -0.252 52.751 53.050 -0.078 0.000 0.802 398 N CB 3.037 41.487 38.487 -0.062 0.000 1.348 398 N HN -0.138 nan 8.380 nan 0.000 0.484 399 V N 2.143 121.989 119.914 -0.113 0.000 2.417 399 V HA 0.351 4.465 4.120 -0.009 0.000 0.291 399 V C -0.201 175.847 176.094 -0.076 0.000 1.024 399 V CA -0.865 61.378 62.300 -0.095 0.000 0.861 399 V CB 1.355 33.086 31.823 -0.154 0.000 0.985 399 V HN 0.547 nan 8.190 nan 0.000 0.436 400 N N 3.205 121.892 118.700 -0.022 0.000 2.430 400 N HA 0.543 5.277 4.740 -0.009 0.000 0.292 400 N C -0.923 174.553 175.510 -0.057 0.000 1.051 400 N CA -0.358 52.651 53.050 -0.068 0.000 0.917 400 N CB 2.560 41.043 38.487 -0.007 0.000 1.164 400 N HN 0.363 nan 8.380 nan 0.000 0.484 401 V N 2.929 122.746 119.914 -0.162 0.000 2.384 401 V HA 0.384 4.498 4.120 -0.009 0.000 0.287 401 V C -0.955 175.025 176.094 -0.190 0.000 1.020 401 V CA -0.593 61.670 62.300 -0.062 0.000 0.850 401 V CB 0.184 32.024 31.823 0.028 0.000 0.987 401 V HN 0.511 nan 8.190 nan 0.000 0.436 402 Y N 1.671 121.990 120.300 0.033 0.000 2.446 402 Y HA 0.478 5.024 4.550 -0.007 0.000 0.345 402 Y C 0.086 175.988 175.900 0.002 0.000 0.984 402 Y CA -1.044 57.069 58.100 0.022 0.000 1.058 402 Y CB 1.657 40.126 38.460 0.014 0.000 1.220 402 Y HN 0.655 nan 8.280 nan 0.000 0.455 403 D N 3.723 124.219 120.400 0.160 0.000 2.295 403 D HA 0.170 4.804 4.640 -0.009 0.000 0.248 403 D C 0.159 176.499 176.300 0.066 0.000 1.154 403 D CA -0.202 53.849 54.000 0.084 0.000 0.857 403 D CB 0.615 41.455 40.800 0.068 0.000 1.117 403 D HN 0.592 nan 8.370 nan 0.000 0.468 404 I N 0.999 121.561 120.570 -0.015 0.000 3.816 404 I HA 0.182 4.346 4.170 -0.009 0.000 0.334 404 I C 1.091 177.120 176.117 -0.146 0.000 1.551 404 I CA -0.488 60.769 61.300 -0.071 0.000 1.153 404 I CB 0.133 38.011 38.000 -0.203 0.000 1.197 404 I HN 0.188 nan 8.210 nan 0.000 0.439 405 S N -0.376 115.275 115.700 -0.081 0.000 2.419 405 S HA 0.012 4.477 4.470 -0.009 0.000 0.233 405 S C 0.999 175.561 174.600 -0.064 0.000 1.016 405 S CA 0.598 58.752 58.200 -0.076 0.000 0.974 405 S CB -0.310 62.881 63.200 -0.015 0.000 0.786 405 S HN 0.580 nan 8.310 nan 0.000 0.492 406 Q N 0.511 120.289 119.800 -0.036 0.000 2.297 406 Q HA 0.443 4.777 4.340 -0.009 0.000 0.269 406 Q C -2.155 173.834 176.000 -0.017 0.000 1.051 406 Q CA -2.389 53.400 55.803 -0.022 0.000 0.869 406 Q CB 0.809 29.544 28.738 -0.004 0.000 1.346 406 Q HN 0.000 nan 8.270 nan 0.000 0.457 407 P HA -0.155 nan 4.420 nan 0.000 0.216 407 P C -0.177 177.117 177.300 -0.011 0.000 1.153 407 P CA 1.268 64.348 63.100 -0.032 0.000 0.858 407 P CB 0.354 32.022 31.700 -0.053 0.000 0.789 408 E N 0.347 120.546 120.200 -0.002 0.000 2.152 408 E HA 0.173 4.518 4.350 -0.009 0.000 0.285 408 E C -2.223 174.412 176.600 0.058 0.000 1.043 408 E CA -2.664 53.747 56.400 0.018 0.000 0.839 408 E CB 0.357 30.063 29.700 0.010 0.000 1.069 408 E HN 0.054 nan 8.360 nan 0.000 0.399 409 P HA 0.064 nan 4.420 nan 0.000 0.272 409 P C -1.254 176.164 177.300 0.197 0.000 1.223 409 P CA 0.028 63.206 63.100 0.130 0.000 0.784 409 P CB 0.570 32.306 31.700 0.061 0.000 0.923 410 K N 1.614 122.155 120.400 0.235 0.000 2.413 410 K HA 0.377 4.691 4.320 -0.009 0.000 0.257 410 K C -0.785 175.928 176.600 0.190 0.000 0.946 410 K CA -1.056 55.346 56.287 0.191 0.000 0.823 410 K CB 1.454 34.014 32.500 0.099 0.000 1.109 410 K HN 0.285 nan 8.250 nan 0.000 0.427 411 L N 4.855 126.128 121.223 0.083 0.000 2.418 411 L HA 0.097 4.431 4.340 -0.009 0.000 0.274 411 L C 0.346 177.123 176.870 -0.154 0.000 1.135 411 L CA 0.532 55.206 54.840 -0.278 0.000 0.870 411 L CB 0.194 42.093 42.059 -0.266 0.000 1.154 411 L HN 0.757 nan 8.230 nan 0.000 0.462 412 L N 4.855 125.973 121.223 -0.176 0.000 2.269 412 L HA 0.294 4.629 4.340 -0.009 0.000 0.200 412 L C 0.778 177.604 176.870 -0.073 0.000 1.069 412 L CA 0.193 54.992 54.840 -0.069 0.000 0.804 412 L CB -0.205 41.850 42.059 -0.007 0.000 0.987 412 L HN 0.779 nan 8.230 nan 0.000 0.468 413 R N -1.611 118.821 120.500 -0.113 0.000 2.741 413 R HA 0.444 4.778 4.340 -0.009 0.000 0.276 413 R C -1.547 174.685 176.300 -0.114 0.000 1.028 413 R CA -0.723 55.326 56.100 -0.086 0.000 0.865 413 R CB 1.261 31.539 30.300 -0.036 0.000 1.268 413 R HN -0.316 nan 8.270 nan 0.000 0.475 414 T N 1.653 116.155 114.554 -0.086 0.000 2.841 414 T HA 0.497 4.842 4.350 -0.009 0.000 0.283 414 T C -0.229 174.424 174.700 -0.078 0.000 1.000 414 T CA -0.653 61.395 62.100 -0.087 0.000 0.977 414 T CB 1.077 69.900 68.868 -0.076 0.000 0.979 414 T HN 0.378 nan 8.240 nan 0.000 0.446 415 I N 3.143 123.649 120.570 -0.107 0.000 2.306 415 I HA 0.269 4.433 4.170 -0.009 0.000 0.288 415 I C 0.562 176.592 176.117 -0.145 0.000 1.036 415 I CA -0.530 60.683 61.300 -0.146 0.000 1.221 415 I CB 0.775 38.609 38.000 -0.276 0.000 1.385 415 I HN 0.518 nan 8.210 nan 0.000 0.472 416 E N 4.395 124.541 120.200 -0.089 0.000 2.301 416 E HA 0.363 4.707 4.350 -0.009 0.000 0.275 416 E C 0.820 177.388 176.600 -0.054 0.000 1.030 416 E CA -0.142 56.219 56.400 -0.065 0.000 0.852 416 E CB 1.191 30.867 29.700 -0.039 0.000 1.060 416 E HN 0.862 nan 8.360 nan 0.000 0.401 417 G N 2.236 111.012 108.800 -0.040 0.000 2.221 417 G HA2 -0.336 3.618 3.960 -0.009 0.000 0.265 417 G HA3 -0.336 3.618 3.960 -0.009 0.000 0.265 417 G C 0.803 175.726 174.900 0.038 0.000 1.041 417 G CA 0.331 45.431 45.100 -0.000 0.000 0.807 417 G HN 0.631 nan 8.290 nan 0.000 0.502 418 A N -1.354 121.440 122.820 -0.043 0.000 2.067 418 A HA 0.647 4.962 4.320 -0.009 0.000 0.219 418 A C 1.557 179.317 177.584 0.294 0.000 1.158 418 A CA 2.164 54.182 52.037 -0.032 0.000 0.661 418 A CB 0.034 18.817 19.000 -0.361 0.000 0.801 418 A HN 2.378 nan 8.150 nan 0.000 0.452 419 A N -1.886 121.042 122.820 0.179 0.000 2.610 419 A HA 0.619 4.933 4.320 -0.009 0.000 0.291 419 A C 0.112 177.756 177.584 0.099 0.000 1.086 419 A CA -0.096 52.062 52.037 0.202 0.000 0.677 419 A CB 0.300 19.355 19.000 0.092 0.000 1.278 419 A HN 0.090 nan 8.150 nan 0.000 0.414 420 E N -0.287 119.966 120.200 0.089 0.000 2.140 420 E HA 0.322 4.666 4.350 -0.009 0.000 0.191 420 E C 0.482 177.087 176.600 0.007 0.000 0.973 420 E CA 0.989 57.418 56.400 0.048 0.000 0.829 420 E CB 0.383 30.123 29.700 0.067 0.000 0.781 420 E HN 0.838 nan 8.360 nan 0.000 0.466 421 A N 1.215 124.027 122.820 -0.012 0.000 3.158 421 A HA 0.305 4.620 4.320 -0.009 0.000 0.302 421 A C -0.817 176.707 177.584 -0.100 0.000 1.162 421 A CA -0.421 51.581 52.037 -0.057 0.000 0.824 421 A CB 1.044 20.029 19.000 -0.025 0.000 1.322 421 A HN -0.005 nan 8.150 nan 0.000 0.510 422 S N 1.111 116.746 115.700 -0.109 0.000 2.473 422 S HA 0.709 5.173 4.470 -0.009 0.000 0.307 422 S C 0.147 174.647 174.600 -0.168 0.000 1.094 422 S CA -0.489 57.633 58.200 -0.130 0.000 1.070 422 S CB 0.759 63.909 63.200 -0.083 0.000 1.019 422 S HN 0.576 nan 8.310 nan 0.000 0.480 423 L N 3.748 124.840 121.223 -0.218 0.000 3.014 423 L HA 0.463 4.797 4.340 -0.009 0.000 0.263 423 L C 0.308 177.090 176.870 -0.147 0.000 1.207 423 L CA 0.015 54.706 54.840 -0.247 0.000 1.017 423 L CB 0.352 42.117 42.059 -0.490 0.000 1.360 423 L HN 0.613 nan 8.230 nan 0.000 0.560 424 Q N 0.963 120.701 119.800 -0.104 0.000 2.268 424 Q HA 0.471 4.805 4.340 -0.009 0.000 0.266 424 Q C -2.015 173.972 176.000 -0.022 0.000 1.006 424 Q CA -0.158 55.618 55.803 -0.045 0.000 0.824 424 Q CB 3.648 32.356 28.738 -0.051 0.000 1.306 424 Q HN -0.064 nan 8.270 nan 0.000 0.424 425 V N 3.656 123.568 119.914 -0.003 0.000 2.735 425 V HA 0.627 4.741 4.120 -0.009 0.000 0.310 425 V C -1.662 174.428 176.094 -0.006 0.000 1.061 425 V CA -0.136 62.154 62.300 -0.017 0.000 0.913 425 V CB 2.384 34.165 31.823 -0.070 0.000 1.005 425 V HN 0.914 nan 8.190 nan 0.000 0.428 426 Q N 4.110 123.920 119.800 0.016 0.000 2.379 426 Q HA 0.516 4.851 4.340 -0.009 0.000 0.278 426 Q C -1.672 174.379 176.000 0.085 0.000 1.068 426 Q CA -0.504 55.341 55.803 0.071 0.000 0.816 426 Q CB 3.025 31.834 28.738 0.118 0.000 1.387 426 Q HN 0.696 nan 8.270 nan 0.000 0.413 427 F N 0.748 120.779 119.950 0.134 0.000 2.410 427 F HA 0.118 4.639 4.527 -0.010 0.000 0.334 427 F C 1.007 176.962 175.800 0.259 0.000 1.134 427 F CA -0.215 57.888 58.000 0.172 0.000 1.227 427 F CB 0.574 39.619 39.000 0.074 0.000 1.194 427 F HN 0.439 nan 8.300 nan 0.000 0.571 428 H N 4.044 123.419 119.070 0.508 0.000 2.886 428 H HA 0.103 4.653 4.556 -0.009 0.000 0.329 428 H C -2.200 173.277 175.328 0.248 0.000 1.044 428 H CA -1.479 54.811 56.048 0.402 0.000 1.456 428 H CB 0.907 30.901 29.762 0.386 0.000 1.464 428 H HN 0.211 nan 8.280 nan 0.000 0.573 429 P HA -0.004 nan 4.420 nan 0.000 0.271 429 P C -0.416 177.010 177.300 0.210 0.000 1.216 429 P CA -0.017 63.160 63.100 0.130 0.000 0.771 429 P CB 0.914 32.625 31.700 0.018 0.000 0.864 430 V N 0.000 119.987 119.914 0.122 0.000 2.409 430 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 430 V CA 0.000 62.359 62.300 0.099 0.000 1.235 430 V CB 0.000 31.873 31.823 0.084 0.000 1.184 430 V HN 0.000 nan 8.190 nan 0.000 0.556