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 2zqq_1_A DATA FIRST_RESID 74 DATA SEQUENCE EDELRVRHLE EENRGIVVLG INRAYGKNSL SKNLIKMLSK AVDALKSDKK DATA SEQUENCE VRTIIIRSEV PGIFCAGADL KERAKMSSSE VGPFVSKIRA VINDIANLPV DATA SEQUENCE PTIAAIDGLA LGGGLELALA CDIRVAASSA KMGLVETKLA IIPGGGGTQR DATA SEQUENCE LPRAIGMSLA KELIFSARVL DGKEAKAVGL ISHVLEQNQE GDAAYRKALD DATA SEQUENCE LAREFLPQGP VAMRVAKLAI NQGMEVDLVT GLAIEEACYA QTIPTKDRLE DATA SEQUENCE GLLAFKEKRP PRYKGE 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.615 176.600 0.024 0.000 1.382 74 E CA 0.000 56.417 56.400 0.028 0.000 0.976 74 E CB 0.000 29.712 29.700 0.021 0.000 0.812 75 D N 1.993 122.407 120.400 0.024 0.000 2.387 75 D HA -0.078 4.857 4.640 0.491 0.000 0.257 75 D C 0.603 176.911 176.300 0.014 0.000 1.198 75 D CA 0.590 54.600 54.000 0.017 0.000 0.945 75 D CB 0.219 41.029 40.800 0.016 0.000 0.907 75 D HN 0.460 nan 8.370 nan 0.000 0.518 76 E N -0.480 119.731 120.200 0.018 0.000 2.358 76 E HA -0.063 4.582 4.350 0.491 0.000 0.195 76 E C 0.483 177.066 176.600 -0.028 0.000 1.010 76 E CA 0.171 56.572 56.400 0.002 0.000 0.856 76 E CB 0.645 30.354 29.700 0.015 0.000 0.795 76 E HN 0.127 nan 8.360 nan 0.000 0.504 77 L N 1.184 122.395 121.223 -0.019 0.000 2.406 77 L HA 0.298 4.933 4.340 0.491 0.000 0.270 77 L C -1.144 175.716 176.870 -0.017 0.000 0.982 77 L CA -0.393 54.429 54.840 -0.030 0.000 0.843 77 L CB 1.292 43.336 42.059 -0.025 0.000 1.225 77 L HN -0.263 nan 8.230 nan 0.000 0.412 78 R N 3.798 124.283 120.500 -0.025 0.000 2.407 78 R HA 0.733 5.368 4.340 0.491 0.000 0.303 78 R C -1.184 175.112 176.300 -0.006 0.000 0.981 78 R CA -0.870 55.223 56.100 -0.011 0.000 0.905 78 R CB 2.061 32.350 30.300 -0.018 0.000 1.099 78 R HN 0.423 nan 8.270 nan 0.000 0.459 79 V N 4.497 124.423 119.914 0.019 0.000 2.326 79 V HA 0.351 4.766 4.120 0.491 0.000 0.281 79 V C -0.071 176.066 176.094 0.071 0.000 1.015 79 V CA -0.764 61.551 62.300 0.025 0.000 0.823 79 V CB 1.070 32.923 31.823 0.050 0.000 1.009 79 V HN 0.664 nan 8.190 nan 0.000 0.436 80 R N 3.645 124.166 120.500 0.034 0.000 2.246 80 R HA 0.454 5.089 4.340 0.491 0.000 0.332 80 R C -0.480 175.859 176.300 0.064 0.000 0.974 80 R CA -0.561 55.586 56.100 0.079 0.000 0.837 80 R CB 1.109 31.439 30.300 0.051 0.000 1.145 80 R HN 0.702 nan 8.270 nan 0.000 0.467 81 H N 4.826 123.913 119.070 0.028 0.000 3.109 81 H HA 0.103 4.953 4.556 0.490 0.000 0.266 81 H C 0.645 175.992 175.328 0.032 0.000 1.334 81 H CA -0.203 55.864 56.048 0.031 0.000 1.456 81 H CB 0.501 30.278 29.762 0.024 0.000 1.587 81 H HN 0.282 nan 8.280 nan 0.000 0.500 82 L N 2.324 123.611 121.223 0.106 0.000 2.472 82 L HA -0.019 4.616 4.340 0.491 0.000 0.273 82 L C 0.885 177.802 176.870 0.078 0.000 1.254 82 L CA 0.827 55.717 54.840 0.083 0.000 0.823 82 L CB 0.341 42.438 42.059 0.065 0.000 1.096 82 L HN 0.587 nan 8.230 nan 0.000 0.521 83 E N -0.455 119.780 120.200 0.057 0.000 2.446 83 E HA 0.358 5.002 4.350 0.491 0.000 0.267 83 E C -0.554 176.065 176.600 0.032 0.000 0.955 83 E CA -0.871 55.556 56.400 0.045 0.000 0.842 83 E CB 1.520 31.244 29.700 0.040 0.000 1.504 83 E HN 0.531 nan 8.360 nan 0.000 0.438 84 E N 0.757 120.972 120.200 0.025 0.000 3.287 84 E HA -0.366 4.279 4.350 0.491 0.000 0.405 84 E C 1.047 177.654 176.600 0.013 0.000 1.541 84 E CA 2.217 58.627 56.400 0.017 0.000 1.405 84 E CB -0.901 28.807 29.700 0.014 0.000 1.576 84 E HN 0.820 nan 8.360 nan 0.000 0.474 85 E N 0.773 120.977 120.200 0.007 0.000 2.333 85 E HA -0.141 4.504 4.350 0.491 0.000 0.198 85 E C 0.463 177.061 176.600 -0.003 0.000 1.007 85 E CA 1.469 57.869 56.400 -0.001 0.000 0.845 85 E CB -0.248 29.447 29.700 -0.008 0.000 0.766 85 E HN 0.262 nan 8.360 nan 0.000 0.507 86 N N 1.022 119.726 118.700 0.006 0.000 2.338 86 N HA 0.060 5.095 4.740 0.491 0.000 0.251 86 N C -0.591 174.933 175.510 0.024 0.000 1.199 86 N CA -0.184 52.870 53.050 0.005 0.000 0.879 86 N CB 0.534 39.025 38.487 0.006 0.000 1.159 86 N HN 0.111 nan 8.380 nan 0.000 0.514 87 R N 0.488 121.005 120.500 0.029 0.000 2.421 87 R HA 0.236 4.871 4.340 0.491 0.000 0.305 87 R C 0.912 177.239 176.300 0.046 0.000 1.039 87 R CA 1.241 57.366 56.100 0.042 0.000 1.003 87 R CB -0.063 30.259 30.300 0.036 0.000 0.959 87 R HN 0.365 nan 8.270 nan 0.000 0.427 88 G N 4.232 113.066 108.800 0.058 0.000 2.352 88 G HA2 -0.215 4.040 3.960 0.491 0.000 0.204 88 G HA3 -0.215 4.040 3.960 0.491 0.000 0.204 88 G C 0.188 175.114 174.900 0.043 0.000 1.004 88 G CA -0.244 44.891 45.100 0.058 0.000 0.648 88 G HN 0.548 nan 8.290 nan 0.000 0.491 89 I N 2.114 122.703 120.570 0.031 0.000 2.441 89 I HA 0.488 4.952 4.170 0.491 0.000 0.287 89 I C 0.308 176.416 176.117 -0.015 0.000 1.049 89 I CA -0.679 60.629 61.300 0.013 0.000 1.381 89 I CB 1.526 39.528 38.000 0.003 0.000 1.409 89 I HN -0.072 nan 8.210 nan 0.000 0.523 90 V N 7.195 127.076 119.914 -0.054 0.000 2.581 90 V HA 0.445 4.859 4.120 0.491 0.000 0.303 90 V C -0.114 175.946 176.094 -0.058 0.000 1.041 90 V CA -0.665 61.546 62.300 -0.149 0.000 0.907 90 V CB 2.354 33.999 31.823 -0.297 0.000 0.994 90 V HN 0.405 nan 8.190 nan 0.000 0.442 91 V N 5.437 125.326 119.914 -0.042 0.000 2.444 91 V HA 0.458 4.872 4.120 0.491 0.000 0.294 91 V C -0.803 175.286 176.094 -0.008 0.000 1.022 91 V CA -0.582 61.733 62.300 0.026 0.000 0.850 91 V CB 1.643 33.525 31.823 0.099 0.000 0.992 91 V HN 0.575 nan 8.190 nan 0.000 0.426 92 L N 4.795 126.017 121.223 -0.002 0.000 2.262 92 L HA 0.706 5.341 4.340 0.491 0.000 0.288 92 L C 0.780 177.626 176.870 -0.039 0.000 1.035 92 L CA 0.291 55.118 54.840 -0.022 0.000 0.820 92 L CB 1.232 43.279 42.059 -0.019 0.000 1.204 92 L HN 0.740 nan 8.230 nan 0.000 0.424 93 G N 4.694 113.459 108.800 -0.059 0.000 2.370 93 G HA2 0.609 4.864 3.960 0.491 0.000 0.317 93 G HA3 0.609 4.864 3.960 0.491 0.000 0.317 93 G C -0.279 174.556 174.900 -0.108 0.000 1.162 93 G CA -0.462 44.582 45.100 -0.094 0.000 0.922 93 G HN 0.459 nan 8.290 nan 0.000 0.454 94 I N 1.950 122.427 120.570 -0.156 0.000 2.441 94 I HA 0.133 4.597 4.170 0.491 0.000 0.287 94 I C 0.516 176.549 176.117 -0.140 0.000 1.049 94 I CA -0.055 61.147 61.300 -0.164 0.000 1.381 94 I CB 1.236 39.087 38.000 -0.247 0.000 1.409 94 I HN 0.535 nan 8.210 nan 0.000 0.523 95 N N 6.870 125.504 118.700 -0.110 0.000 2.791 95 N HA 0.312 5.346 4.740 0.491 0.000 0.265 95 N C -0.544 174.908 175.510 -0.097 0.000 1.580 95 N CA -0.449 52.547 53.050 -0.088 0.000 0.809 95 N CB 0.425 38.880 38.487 -0.053 0.000 1.178 95 N HN 0.584 nan 8.380 nan 0.000 0.499 96 R N 1.293 121.690 120.500 -0.172 0.000 2.782 96 R HA 0.268 4.903 4.340 0.491 0.000 0.293 96 R C 1.046 177.116 176.300 -0.383 0.000 1.333 96 R CA -0.125 55.770 56.100 -0.342 0.000 1.479 96 R CB 0.759 30.805 30.300 -0.423 0.000 1.306 96 R HN 0.373 nan 8.270 nan 0.000 0.654 97 A N 0.980 123.695 122.820 -0.175 0.000 1.915 97 A HA -0.305 4.310 4.320 0.491 0.000 0.220 97 A C 1.838 179.370 177.584 -0.086 0.000 1.198 97 A CA 1.943 53.925 52.037 -0.091 0.000 0.647 97 A CB -0.649 18.349 19.000 -0.003 0.000 0.825 97 A HN 0.722 nan 8.150 nan 0.000 0.456 98 Y N -1.097 119.198 120.300 -0.008 0.000 2.274 98 Y HA 0.159 5.004 4.550 0.492 0.000 0.290 98 Y C 1.886 177.785 175.900 -0.002 0.000 1.145 98 Y CA 0.869 58.966 58.100 -0.005 0.000 1.203 98 Y CB -1.051 37.406 38.460 -0.006 0.000 0.984 98 Y HN 0.090 nan 8.280 nan 0.000 0.533 99 G N -0.103 108.298 108.800 -0.665 0.000 3.337 99 G HA2 0.122 4.377 3.960 0.491 0.000 0.246 99 G HA3 0.122 4.377 3.960 0.491 0.000 0.246 99 G C 0.342 175.112 174.900 -0.216 0.000 1.131 99 G CA -0.343 44.533 45.100 -0.373 0.000 0.773 99 G HN 0.310 nan 8.290 nan 0.000 0.544 100 K N 0.424 120.714 120.400 -0.183 0.000 3.077 100 K HA -0.210 4.405 4.320 0.491 0.000 0.264 100 K C 0.313 176.840 176.600 -0.121 0.000 1.008 100 K CA 0.404 56.627 56.287 -0.106 0.000 0.740 100 K CB -1.117 31.355 32.500 -0.046 0.000 1.273 100 K HN 0.342 nan 8.250 nan 0.000 0.477 101 N N -0.973 117.614 118.700 -0.188 0.000 2.693 101 N HA -0.178 4.857 4.740 0.491 0.000 0.249 101 N C -0.095 175.336 175.510 -0.133 0.000 1.119 101 N CA 1.632 54.574 53.050 -0.180 0.000 0.717 101 N CB -1.264 37.114 38.487 -0.181 0.000 1.071 101 N HN 0.727 nan 8.380 nan 0.000 0.555 102 S N -0.633 114.998 115.700 -0.115 0.000 2.572 102 S HA 0.272 5.037 4.470 0.491 0.000 0.279 102 S C 0.850 175.432 174.600 -0.030 0.000 1.341 102 S CA -0.682 57.487 58.200 -0.051 0.000 1.043 102 S CB 0.983 64.166 63.200 -0.028 0.000 0.887 102 S HN 0.289 nan 8.310 nan 0.000 0.516 103 L N 3.527 124.756 121.223 0.011 0.000 2.382 103 L HA 0.143 4.778 4.340 0.491 0.000 0.259 103 L C 1.128 178.083 176.870 0.142 0.000 1.291 103 L CA -0.502 54.363 54.840 0.042 0.000 1.176 103 L CB -1.187 40.881 42.059 0.016 0.000 1.373 103 L HN 0.872 nan 8.230 nan 0.000 0.426 104 S N 0.467 116.232 115.700 0.109 0.000 2.624 104 S HA 0.164 4.929 4.470 0.491 0.000 0.263 104 S C 1.263 175.983 174.600 0.200 0.000 1.287 104 S CA -0.743 57.541 58.200 0.139 0.000 0.990 104 S CB 1.209 64.452 63.200 0.071 0.000 0.950 104 S HN 0.646 nan 8.310 nan 0.000 0.561 105 K N 1.107 121.597 120.400 0.150 0.000 2.103 105 K HA -0.237 4.378 4.320 0.491 0.000 0.207 105 K C 1.750 178.423 176.600 0.120 0.000 1.048 105 K CA 1.870 58.266 56.287 0.181 0.000 0.930 105 K CB -0.721 31.770 32.500 -0.016 0.000 0.716 105 K HN 0.597 nan 8.250 nan 0.000 0.444 106 N N 1.099 119.843 118.700 0.072 0.000 2.120 106 N HA -0.176 4.859 4.740 0.491 0.000 0.188 106 N C 1.774 177.316 175.510 0.054 0.000 1.024 106 N CA 0.851 53.935 53.050 0.057 0.000 0.852 106 N CB -0.120 38.398 38.487 0.052 0.000 1.003 106 N HN 0.207 nan 8.380 nan 0.000 0.424 107 L N 1.164 122.419 121.223 0.053 0.000 2.056 107 L HA 0.015 4.650 4.340 0.491 0.000 0.207 107 L C 2.016 178.903 176.870 0.028 0.000 1.078 107 L CA 1.341 56.197 54.840 0.027 0.000 0.749 107 L CB -0.789 41.272 42.059 0.003 0.000 0.901 107 L HN 0.496 nan 8.230 nan 0.000 0.433 108 I N -2.349 118.255 120.570 0.057 0.000 2.226 108 I HA -0.269 4.196 4.170 0.491 0.000 0.245 108 I C 2.476 178.616 176.117 0.037 0.000 1.100 108 I CA 1.925 63.249 61.300 0.041 0.000 1.374 108 I CB -0.773 37.261 38.000 0.056 0.000 1.057 108 I HN 0.291 nan 8.210 nan 0.000 0.413 109 K N 1.320 121.752 120.400 0.054 0.000 2.057 109 K HA -0.152 4.462 4.320 0.491 0.000 0.207 109 K C 2.194 178.811 176.600 0.028 0.000 1.049 109 K CA 1.938 58.250 56.287 0.042 0.000 0.931 109 K CB -0.155 32.374 32.500 0.047 0.000 0.714 109 K HN 0.389 nan 8.250 nan 0.000 0.440 110 M N 0.733 120.348 119.600 0.025 0.000 2.117 110 M HA -0.172 4.603 4.480 0.491 0.000 0.262 110 M C 2.384 178.690 176.300 0.010 0.000 1.065 110 M CA 1.419 56.729 55.300 0.017 0.000 1.114 110 M CB -0.330 32.278 32.600 0.013 0.000 1.361 110 M HN 0.243 nan 8.290 nan 0.000 0.408 111 L N -0.638 120.587 121.223 0.004 0.000 2.093 111 L HA -0.185 4.450 4.340 0.491 0.000 0.208 111 L C 2.785 179.656 176.870 0.002 0.000 1.085 111 L CA 1.130 55.968 54.840 -0.004 0.000 0.755 111 L CB -0.225 41.825 42.059 -0.015 0.000 0.904 111 L HN 0.304 nan 8.230 nan 0.000 0.435 112 S N -0.333 115.371 115.700 0.007 0.000 2.382 112 S HA -0.265 4.500 4.470 0.491 0.000 0.228 112 S C 2.048 176.655 174.600 0.012 0.000 1.027 112 S CA 1.743 59.948 58.200 0.008 0.000 0.991 112 S CB -0.077 63.129 63.200 0.011 0.000 0.823 112 S HN 0.355 nan 8.310 nan 0.000 0.469 113 K N 0.407 120.816 120.400 0.015 0.000 2.057 113 K HA 0.044 4.659 4.320 0.491 0.000 0.206 113 K C 2.110 178.721 176.600 0.019 0.000 1.050 113 K CA 1.149 57.446 56.287 0.018 0.000 0.935 113 K CB -0.451 32.061 32.500 0.019 0.000 0.715 113 K HN 0.374 nan 8.250 nan 0.000 0.439 114 A N 0.564 123.394 122.820 0.017 0.000 1.929 114 A HA -0.082 4.533 4.320 0.491 0.000 0.216 114 A C 2.171 179.765 177.584 0.016 0.000 1.176 114 A CA 1.345 53.393 52.037 0.019 0.000 0.628 114 A CB -0.616 18.391 19.000 0.012 0.000 0.816 114 A HN 0.242 nan 8.150 nan 0.000 0.444 115 V N 0.565 120.485 119.914 0.011 0.000 2.358 115 V HA -0.202 4.213 4.120 0.491 0.000 0.246 115 V C 1.819 177.921 176.094 0.013 0.000 1.047 115 V CA 2.676 64.982 62.300 0.010 0.000 1.035 115 V CB -0.612 31.215 31.823 0.006 0.000 0.658 115 V HN 0.566 nan 8.190 nan 0.000 0.452 116 D N 0.293 120.702 120.400 0.014 0.000 2.219 116 D HA -0.080 4.855 4.640 0.491 0.000 0.205 116 D C 2.106 178.419 176.300 0.021 0.000 0.970 116 D CA 1.454 55.463 54.000 0.015 0.000 0.851 116 D CB -0.083 40.726 40.800 0.014 0.000 0.943 116 D HN 0.581 nan 8.370 nan 0.000 0.488 117 A N 0.658 123.493 122.820 0.027 0.000 1.930 117 A HA -0.027 4.587 4.320 0.491 0.000 0.215 117 A C 2.321 179.931 177.584 0.043 0.000 1.176 117 A CA 0.491 52.550 52.037 0.037 0.000 0.632 117 A CB -0.576 18.453 19.000 0.048 0.000 0.819 117 A HN 0.156 nan 8.150 nan 0.000 0.445 118 L N -0.674 120.570 121.223 0.036 0.000 2.291 118 L HA -0.106 4.529 4.340 0.491 0.000 0.214 118 L C 2.224 179.110 176.870 0.026 0.000 1.120 118 L CA 1.042 55.901 54.840 0.031 0.000 0.799 118 L CB -0.276 41.790 42.059 0.011 0.000 0.925 118 L HN 0.321 nan 8.230 nan 0.000 0.446 119 K N -0.698 119.715 120.400 0.020 0.000 2.362 119 K HA -0.038 4.577 4.320 0.491 0.000 0.200 119 K C 1.836 178.446 176.600 0.017 0.000 1.046 119 K CA 0.951 57.247 56.287 0.015 0.000 0.952 119 K CB 0.095 32.602 32.500 0.012 0.000 0.753 119 K HN 0.183 nan 8.250 nan 0.000 0.466 120 S N 0.166 115.880 115.700 0.023 0.000 2.506 120 S HA -0.022 4.742 4.470 0.491 0.000 0.219 120 S C 0.176 174.795 174.600 0.031 0.000 1.031 120 S CA -0.352 57.862 58.200 0.023 0.000 0.911 120 S CB 0.241 63.454 63.200 0.022 0.000 0.812 120 S HN 0.260 nan 8.310 nan 0.000 0.497 121 D N 3.369 123.795 120.400 0.044 0.000 2.472 121 D HA -0.020 4.914 4.640 0.491 0.000 0.248 121 D C 0.638 176.967 176.300 0.048 0.000 1.174 121 D CA 0.348 54.385 54.000 0.060 0.000 0.883 121 D CB 0.624 41.483 40.800 0.098 0.000 1.149 121 D HN 0.380 nan 8.370 nan 0.000 0.488 122 K N 2.175 122.601 120.400 0.043 0.000 2.446 122 K HA 0.149 4.764 4.320 0.491 0.000 0.203 122 K C 0.494 177.120 176.600 0.042 0.000 1.027 122 K CA -0.224 56.083 56.287 0.034 0.000 1.166 122 K CB 0.557 33.072 32.500 0.025 0.000 0.869 122 K HN 0.022 nan 8.250 nan 0.000 0.504 123 K N 0.420 120.855 120.400 0.059 0.000 2.399 123 K HA 0.149 4.764 4.320 0.491 0.000 0.196 123 K C 0.098 176.741 176.600 0.072 0.000 1.117 123 K CA -0.066 56.261 56.287 0.067 0.000 0.965 123 K CB 0.690 33.239 32.500 0.082 0.000 0.983 123 K HN -0.075 nan 8.250 nan 0.000 0.531 124 V N 2.645 122.602 119.914 0.072 0.000 2.694 124 V HA -0.013 4.401 4.120 0.491 0.000 0.306 124 V C 1.034 177.155 176.094 0.045 0.000 1.054 124 V CA 0.638 62.968 62.300 0.050 0.000 1.161 124 V CB 0.835 32.673 31.823 0.026 0.000 0.916 124 V HN 0.264 nan 8.190 nan 0.000 0.490 125 R N 1.471 122.002 120.500 0.051 0.000 2.469 125 R HA 0.272 4.907 4.340 0.491 0.000 0.250 125 R C -0.200 176.150 176.300 0.085 0.000 0.909 125 R CA 0.138 56.275 56.100 0.062 0.000 1.050 125 R CB 1.066 31.411 30.300 0.075 0.000 1.256 125 R HN 0.750 nan 8.270 nan 0.000 0.550 126 T N 0.730 115.331 114.554 0.079 0.000 3.225 126 T HA 0.413 5.057 4.350 0.491 0.000 0.356 126 T C -1.210 173.526 174.700 0.060 0.000 1.460 126 T CA -0.520 61.645 62.100 0.109 0.000 1.126 126 T CB 2.212 71.184 68.868 0.173 0.000 1.321 126 T HN -0.046 nan 8.240 nan 0.000 0.478 127 I N 3.141 123.749 120.570 0.063 0.000 2.433 127 I HA 0.564 5.029 4.170 0.491 0.000 0.292 127 I C -0.647 175.506 176.117 0.060 0.000 1.001 127 I CA -0.933 60.390 61.300 0.038 0.000 1.119 127 I CB 1.776 39.791 38.000 0.024 0.000 1.289 127 I HN 0.454 nan 8.210 nan 0.000 0.438 128 I N 6.606 127.213 120.570 0.061 0.000 2.433 128 I HA 0.457 4.922 4.170 0.491 0.000 0.292 128 I C -0.497 175.687 176.117 0.111 0.000 1.001 128 I CA -0.594 60.764 61.300 0.096 0.000 1.119 128 I CB 2.079 40.148 38.000 0.116 0.000 1.289 128 I HN 0.352 nan 8.210 nan 0.000 0.438 129 I N 6.559 127.212 120.570 0.138 0.000 2.378 129 I HA 0.480 4.945 4.170 0.491 0.000 0.291 129 I C -0.306 175.933 176.117 0.203 0.000 0.992 129 I CA -0.550 60.825 61.300 0.125 0.000 1.154 129 I CB 1.544 39.621 38.000 0.130 0.000 1.315 129 I HN 0.657 nan 8.210 nan 0.000 0.448 130 R N 3.580 124.133 120.500 0.088 0.000 2.781 130 R HA 0.612 5.247 4.340 0.491 0.000 0.268 130 R C -1.278 174.955 176.300 -0.111 0.000 1.047 130 R CA -0.824 55.342 56.100 0.110 0.000 0.925 130 R CB 0.988 31.400 30.300 0.187 0.000 1.246 130 R HN 0.378 nan 8.270 nan 0.000 0.456 131 S N -1.013 114.643 115.700 -0.074 0.000 2.549 131 S HA 0.351 5.115 4.470 0.491 0.000 0.297 131 S C -0.139 174.395 174.600 -0.111 0.000 1.115 131 S CA -0.649 57.470 58.200 -0.136 0.000 1.059 131 S CB 1.204 64.345 63.200 -0.098 0.000 1.046 131 S HN 0.590 nan 8.310 nan 0.000 0.506 132 E N 1.851 121.981 120.200 -0.117 0.000 2.340 132 E HA 0.119 4.764 4.350 0.491 0.000 0.194 132 E C 0.025 176.581 176.600 -0.073 0.000 0.996 132 E CA 0.463 56.798 56.400 -0.107 0.000 0.869 132 E CB 0.206 29.850 29.700 -0.094 0.000 0.835 132 E HN 0.440 nan 8.360 nan 0.000 0.493 133 V N 4.569 124.445 119.914 -0.063 0.000 2.408 133 V HA 0.152 4.566 4.120 0.491 0.000 0.267 133 V C -2.237 173.846 176.094 -0.017 0.000 1.047 133 V CA -1.633 60.644 62.300 -0.039 0.000 0.937 133 V CB 0.739 32.535 31.823 -0.045 0.000 0.999 133 V HN -0.051 nan 8.190 nan 0.000 0.472 134 P HA 0.210 nan 4.420 nan 0.000 0.266 134 P C 1.055 178.365 177.300 0.017 0.000 1.195 134 P CA 1.208 64.313 63.100 0.008 0.000 0.768 134 P CB 0.655 32.358 31.700 0.006 0.000 0.838 135 G N 1.583 110.401 108.800 0.031 0.000 2.184 135 G HA2 -0.242 4.013 3.960 0.491 0.000 0.264 135 G HA3 -0.242 4.013 3.960 0.491 0.000 0.264 135 G C 0.058 174.984 174.900 0.044 0.000 0.975 135 G CA -0.072 45.048 45.100 0.034 0.000 0.642 135 G HN 0.506 nan 8.290 nan 0.000 0.536 136 I N -1.011 119.589 120.570 0.050 0.000 2.607 136 I HA 0.516 4.981 4.170 0.491 0.000 0.290 136 I C 0.580 176.758 176.117 0.101 0.000 1.129 136 I CA -1.028 60.309 61.300 0.061 0.000 1.042 136 I CB 1.752 39.759 38.000 0.012 0.000 1.242 136 I HN -0.020 nan 8.210 nan 0.000 0.421 137 F N 4.970 124.911 119.950 -0.015 0.000 2.390 137 F HA 0.411 5.232 4.527 0.490 0.000 0.281 137 F C 0.456 176.243 175.800 -0.021 0.000 1.016 137 F CA 0.081 58.073 58.000 -0.013 0.000 1.286 137 F CB 0.811 39.809 39.000 -0.003 0.000 1.134 137 F HN 0.469 nan 8.300 nan 0.000 0.597 138 C N 1.072 120.430 119.300 0.096 0.000 3.122 138 C HA 0.596 5.351 4.460 0.491 0.000 0.415 138 C C 0.662 175.699 174.990 0.078 0.000 1.033 138 C CA -0.470 58.540 59.018 -0.013 0.000 1.262 138 C CB -0.118 27.571 27.740 -0.085 0.000 1.641 138 C HN 0.652 nan 8.230 nan 0.000 0.540 139 A N 3.830 126.667 122.820 0.027 0.000 2.252 139 A HA 0.530 5.145 4.320 0.491 0.000 0.207 139 A C 1.759 179.363 177.584 0.034 0.000 1.194 139 A CA 1.771 53.829 52.037 0.035 0.000 0.809 139 A CB -0.844 18.165 19.000 0.014 0.000 0.814 139 A HN 2.814 nan 8.150 nan 0.000 0.482 140 G N -0.726 108.093 108.800 0.033 0.000 2.596 140 G HA2 0.163 4.418 3.960 0.491 0.000 0.258 140 G HA3 0.163 4.418 3.960 0.491 0.000 0.258 140 G C 0.524 175.442 174.900 0.030 0.000 1.207 140 G CA -0.029 45.090 45.100 0.031 0.000 0.954 140 G HN 1.717 nan 8.290 nan 0.000 0.551 141 A N 0.454 123.300 122.820 0.042 0.000 2.388 141 A HA 0.518 5.133 4.320 0.491 0.000 0.257 141 A C 0.327 177.953 177.584 0.070 0.000 1.095 141 A CA 0.958 53.038 52.037 0.072 0.000 0.791 141 A CB 0.631 19.679 19.000 0.081 0.000 1.029 141 A HN 0.937 nan 8.150 nan 0.000 0.489 142 D N 2.790 123.247 120.400 0.096 0.000 2.558 142 D HA 0.106 5.040 4.640 0.491 0.000 0.221 142 D C 0.977 177.315 176.300 0.063 0.000 1.143 142 D CA -0.393 53.648 54.000 0.067 0.000 1.010 142 D CB 0.046 40.888 40.800 0.069 0.000 1.068 142 D HN 0.357 nan 8.370 nan 0.000 0.511 143 L N 3.793 125.048 121.223 0.054 0.000 2.051 143 L HA -0.180 4.455 4.340 0.491 0.000 0.214 143 L C 2.179 179.068 176.870 0.032 0.000 1.076 143 L CA 1.835 56.703 54.840 0.046 0.000 0.758 143 L CB -0.446 41.636 42.059 0.039 0.000 0.890 143 L HN 0.303 nan 8.230 nan 0.000 0.433 144 K N -0.736 119.682 120.400 0.030 0.000 2.103 144 K HA -0.255 4.360 4.320 0.491 0.000 0.207 144 K C 2.113 178.718 176.600 0.009 0.000 1.048 144 K CA 1.819 58.119 56.287 0.022 0.000 0.930 144 K CB -0.119 32.398 32.500 0.029 0.000 0.716 144 K HN 0.534 nan 8.250 nan 0.000 0.444 145 E N -0.184 120.019 120.200 0.005 0.000 2.216 145 E HA -0.162 4.483 4.350 0.491 0.000 0.192 145 E C 1.939 178.509 176.600 -0.050 0.000 0.988 145 E CA 0.412 56.794 56.400 -0.031 0.000 0.834 145 E CB 0.161 29.835 29.700 -0.043 0.000 0.772 145 E HN 0.066 nan 8.360 nan 0.000 0.479 146 R N 0.515 121.011 120.500 -0.005 0.000 2.093 146 R HA 0.072 4.707 4.340 0.491 0.000 0.224 146 R C 1.896 178.201 176.300 0.007 0.000 1.101 146 R CA 1.402 57.511 56.100 0.015 0.000 0.979 146 R CB -0.569 29.771 30.300 0.066 0.000 0.877 146 R HN 0.161 nan 8.270 nan 0.000 0.441 147 A N 0.487 123.311 122.820 0.008 0.000 2.067 147 A HA -0.097 4.518 4.320 0.491 0.000 0.219 147 A C 1.513 179.094 177.584 -0.004 0.000 1.158 147 A CA 1.323 53.363 52.037 0.006 0.000 0.661 147 A CB -0.265 18.740 19.000 0.009 0.000 0.801 147 A HN 0.353 nan 8.150 nan 0.000 0.452 148 K N -1.147 119.242 120.400 -0.017 0.000 2.404 148 K HA 0.273 4.888 4.320 0.491 0.000 0.194 148 K C 0.061 176.640 176.600 -0.035 0.000 1.023 148 K CA -0.083 56.189 56.287 -0.026 0.000 1.094 148 K CB 0.185 32.665 32.500 -0.033 0.000 0.841 148 K HN 0.438 nan 8.250 nan 0.000 0.523 149 M N 2.064 121.643 119.600 -0.035 0.000 2.180 149 M HA 0.058 4.833 4.480 0.491 0.000 0.358 149 M C 0.207 176.501 176.300 -0.010 0.000 1.233 149 M CA -0.281 54.997 55.300 -0.037 0.000 1.114 149 M CB 1.321 33.897 32.600 -0.041 0.000 1.594 149 M HN 0.036 nan 8.290 nan 0.000 0.467 150 S N 1.560 117.255 115.700 -0.009 0.000 2.593 150 S HA 0.120 4.885 4.470 0.491 0.000 0.269 150 S C 1.218 175.826 174.600 0.013 0.000 1.334 150 S CA -0.242 57.959 58.200 0.002 0.000 1.015 150 S CB 1.031 64.231 63.200 -0.000 0.000 0.912 150 S HN 0.830 nan 8.310 nan 0.000 0.541 151 S N 1.394 117.103 115.700 0.016 0.000 2.387 151 S HA -0.209 4.556 4.470 0.491 0.000 0.230 151 S C 1.894 176.510 174.600 0.027 0.000 1.035 151 S CA 1.408 59.621 58.200 0.022 0.000 1.014 151 S CB -1.499 61.712 63.200 0.018 0.000 0.836 151 S HN 1.218 nan 8.310 nan 0.000 0.466 152 S N 1.173 116.886 115.700 0.022 0.000 2.515 152 S HA 0.072 4.837 4.470 0.491 0.000 0.231 152 S C 1.496 176.115 174.600 0.033 0.000 0.987 152 S CA 0.542 58.756 58.200 0.025 0.000 0.936 152 S CB -0.372 62.839 63.200 0.018 0.000 0.766 152 S HN 0.718 nan 8.310 nan 0.000 0.528 153 E N 0.651 120.872 120.200 0.034 0.000 2.216 153 E HA 0.077 4.722 4.350 0.491 0.000 0.192 153 E C 1.891 178.550 176.600 0.098 0.000 0.973 153 E CA 0.477 56.904 56.400 0.046 0.000 0.851 153 E CB -0.085 29.620 29.700 0.008 0.000 0.804 153 E HN 0.345 nan 8.360 nan 0.000 0.477 154 V N 1.446 121.415 119.914 0.092 0.000 2.231 154 V HA -0.275 4.140 4.120 0.491 0.000 0.248 154 V C 2.379 178.554 176.094 0.135 0.000 1.054 154 V CA 2.267 64.648 62.300 0.135 0.000 1.015 154 V CB -1.180 30.697 31.823 0.090 0.000 0.638 154 V HN 0.407 nan 8.190 nan 0.000 0.444 155 G N 0.481 109.330 108.800 0.083 0.000 2.545 155 G HA2 -0.237 4.018 3.960 0.491 0.000 0.217 155 G HA3 -0.237 4.018 3.960 0.491 0.000 0.217 155 G C -0.137 174.801 174.900 0.064 0.000 1.218 155 G CA 1.404 46.539 45.100 0.058 0.000 0.787 155 G HN 0.511 nan 8.290 nan 0.000 0.571 156 P HA -0.156 nan 4.420 nan 0.000 0.216 156 P C 1.609 178.980 177.300 0.119 0.000 1.154 156 P CA 0.977 64.126 63.100 0.081 0.000 0.865 156 P CB -0.128 31.623 31.700 0.084 0.000 0.789 157 F N -0.027 119.927 119.950 0.007 0.000 2.113 157 F HA -0.137 4.685 4.527 0.492 0.000 0.297 157 F C 1.960 177.764 175.800 0.007 0.000 1.103 157 F CA 1.170 59.174 58.000 0.007 0.000 1.248 157 F CB -0.944 38.060 39.000 0.007 0.000 0.999 157 F HN -0.309 nan 8.300 nan 0.000 0.475 158 V N -0.522 119.298 119.914 -0.157 0.000 2.490 158 V HA -0.260 4.154 4.120 0.491 0.000 0.250 158 V C 2.477 178.454 176.094 -0.195 0.000 1.061 158 V CA 1.996 64.149 62.300 -0.245 0.000 1.064 158 V CB -0.951 30.828 31.823 -0.073 0.000 0.670 158 V HN 0.340 nan 8.190 nan 0.000 0.461 159 S N -0.393 115.244 115.700 -0.105 0.000 2.383 159 S HA -0.206 4.559 4.470 0.491 0.000 0.227 159 S C 2.025 176.568 174.600 -0.095 0.000 1.026 159 S CA 1.603 59.760 58.200 -0.072 0.000 0.981 159 S CB -0.269 62.915 63.200 -0.027 0.000 0.818 159 S HN 0.512 nan 8.310 nan 0.000 0.472 160 K N 1.921 122.248 120.400 -0.122 0.000 2.063 160 K HA 0.038 4.653 4.320 0.491 0.000 0.208 160 K C 1.703 178.203 176.600 -0.166 0.000 1.048 160 K CA 1.325 57.546 56.287 -0.110 0.000 0.928 160 K CB -0.577 31.883 32.500 -0.068 0.000 0.713 160 K HN 0.354 nan 8.250 nan 0.000 0.442 161 I N 0.009 120.400 120.570 -0.298 0.000 2.179 161 I HA -0.256 4.209 4.170 0.491 0.000 0.242 161 I C 2.652 178.686 176.117 -0.139 0.000 1.088 161 I CA 1.259 62.407 61.300 -0.254 0.000 1.357 161 I CB -0.300 37.492 38.000 -0.347 0.000 1.051 161 I HN 0.235 nan 8.210 nan 0.000 0.409 162 R N 1.150 121.576 120.500 -0.122 0.000 2.091 162 R HA -0.189 4.446 4.340 0.491 0.000 0.238 162 R C 2.343 178.611 176.300 -0.053 0.000 1.136 162 R CA 1.702 57.758 56.100 -0.073 0.000 0.959 162 R CB -0.208 30.055 30.300 -0.062 0.000 0.856 162 R HN 0.369 nan 8.270 nan 0.000 0.437 163 A N -0.043 122.745 122.820 -0.053 0.000 1.930 163 A HA -0.060 4.555 4.320 0.491 0.000 0.217 163 A C 2.196 179.762 177.584 -0.029 0.000 1.175 163 A CA 1.294 53.310 52.037 -0.034 0.000 0.627 163 A CB -0.268 18.715 19.000 -0.028 0.000 0.815 163 A HN 0.221 nan 8.150 nan 0.000 0.443 164 V N 0.210 120.101 119.914 -0.039 0.000 2.379 164 V HA -0.217 4.198 4.120 0.491 0.000 0.245 164 V C 2.374 178.456 176.094 -0.021 0.000 1.044 164 V CA 1.755 64.038 62.300 -0.027 0.000 1.036 164 V CB -0.649 31.154 31.823 -0.032 0.000 0.664 164 V HN 0.558 nan 8.190 nan 0.000 0.453 165 I N 0.783 121.336 120.570 -0.028 0.000 2.286 165 I HA -0.256 4.209 4.170 0.491 0.000 0.248 165 I C 2.412 178.524 176.117 -0.008 0.000 1.115 165 I CA 1.907 63.199 61.300 -0.014 0.000 1.392 165 I CB -0.462 37.527 38.000 -0.018 0.000 1.065 165 I HN 0.400 nan 8.210 nan 0.000 0.418 166 N N 0.980 119.671 118.700 -0.014 0.000 2.188 166 N HA -0.197 4.838 4.740 0.491 0.000 0.184 166 N C 1.442 176.948 175.510 -0.006 0.000 1.018 166 N CA 1.407 54.451 53.050 -0.010 0.000 0.858 166 N CB -0.040 38.439 38.487 -0.014 0.000 0.989 166 N HN 0.203 nan 8.380 nan 0.000 0.426 167 D N 0.010 120.406 120.400 -0.006 0.000 2.178 167 D HA -0.081 4.853 4.640 0.491 0.000 0.202 167 D C 1.890 178.191 176.300 0.002 0.000 0.974 167 D CA 0.651 54.650 54.000 -0.002 0.000 0.841 167 D CB -0.059 40.740 40.800 -0.002 0.000 0.953 167 D HN 0.433 nan 8.370 nan 0.000 0.478 168 I N 1.191 121.763 120.570 0.004 0.000 2.252 168 I HA -0.209 4.256 4.170 0.491 0.000 0.245 168 I C 2.430 178.554 176.117 0.013 0.000 1.102 168 I CA 0.769 62.076 61.300 0.011 0.000 1.385 168 I CB -0.140 37.870 38.000 0.016 0.000 1.064 168 I HN -0.090 nan 8.210 nan 0.000 0.414 169 A N 0.491 123.316 122.820 0.008 0.000 2.070 169 A HA -0.144 4.471 4.320 0.491 0.000 0.220 169 A C 1.735 179.321 177.584 0.003 0.000 1.159 169 A CA 1.448 53.488 52.037 0.006 0.000 0.656 169 A CB -0.434 18.567 19.000 0.001 0.000 0.800 169 A HN 0.420 nan 8.150 nan 0.000 0.453 170 N N -0.156 118.544 118.700 0.001 0.000 2.268 170 N HA 0.186 5.220 4.740 0.491 0.000 0.204 170 N C -0.204 175.307 175.510 0.000 0.000 1.124 170 N CA -0.035 53.014 53.050 -0.001 0.000 0.838 170 N CB 0.036 38.522 38.487 -0.003 0.000 0.994 170 N HN 0.425 nan 8.380 nan 0.000 0.489 171 L N 1.776 123.001 121.223 0.004 0.000 2.525 171 L HA 0.011 4.646 4.340 0.491 0.000 0.278 171 L C -0.929 175.942 176.870 0.001 0.000 1.218 171 L CA -0.870 53.974 54.840 0.006 0.000 0.878 171 L CB 0.452 42.519 42.059 0.013 0.000 1.127 171 L HN -0.129 nan 8.230 nan 0.000 0.492 172 P HA -0.109 nan 4.420 nan 0.000 0.222 172 P C -0.062 177.231 177.300 -0.011 0.000 1.147 172 P CA 0.743 63.839 63.100 -0.007 0.000 0.790 172 P CB 0.083 31.781 31.700 -0.003 0.000 0.780 173 V N -6.872 113.041 119.914 -0.002 0.000 3.103 173 V HA 0.653 5.068 4.120 0.491 0.000 0.318 173 V C -2.853 173.246 176.094 0.008 0.000 1.114 173 V CA -3.384 58.915 62.300 -0.001 0.000 1.020 173 V CB 0.970 32.803 31.823 0.018 0.000 1.085 173 V HN -0.333 nan 8.190 nan 0.000 0.446 174 P HA 0.238 nan 4.420 nan 0.000 0.265 174 P C -0.318 177.046 177.300 0.107 0.000 1.193 174 P CA 0.569 63.692 63.100 0.037 0.000 0.765 174 P CB 0.209 31.922 31.700 0.021 0.000 0.823 175 T N 0.955 115.571 114.554 0.103 0.000 2.887 175 T HA 0.796 5.441 4.350 0.491 0.000 0.288 175 T C -0.384 174.389 174.700 0.122 0.000 1.021 175 T CA -0.779 61.381 62.100 0.100 0.000 1.000 175 T CB 0.965 69.874 68.868 0.068 0.000 1.034 175 T HN 0.132 nan 8.240 nan 0.000 0.467 176 I N 1.378 122.015 120.570 0.112 0.000 2.533 176 I HA 0.593 5.058 4.170 0.491 0.000 0.290 176 I C -0.157 176.025 176.117 0.108 0.000 1.056 176 I CA -1.406 59.956 61.300 0.103 0.000 1.057 176 I CB 2.092 40.137 38.000 0.076 0.000 1.240 176 I HN 0.925 nan 8.210 nan 0.000 0.423 177 A N 4.833 127.710 122.820 0.095 0.000 2.252 177 A HA 0.787 5.402 4.320 0.491 0.000 0.309 177 A C 0.085 177.715 177.584 0.076 0.000 1.285 177 A CA -0.441 51.669 52.037 0.122 0.000 0.900 177 A CB 0.640 19.665 19.000 0.041 0.000 1.157 177 A HN 0.801 nan 8.150 nan 0.000 0.536 178 A N 3.986 126.922 122.820 0.194 0.000 2.478 178 A HA 0.578 5.193 4.320 0.491 0.000 0.327 178 A C -0.179 177.494 177.584 0.148 0.000 1.431 178 A CA -0.291 51.846 52.037 0.166 0.000 1.014 178 A CB -0.467 18.693 19.000 0.266 0.000 1.143 178 A HN 0.737 nan 8.150 nan 0.000 0.532 179 I N 2.626 123.147 120.570 -0.082 0.000 2.282 179 I HA 0.169 4.634 4.170 0.491 0.000 0.290 179 I C -0.175 175.935 176.117 -0.012 0.000 1.090 179 I CA -0.155 61.022 61.300 -0.204 0.000 1.231 179 I CB 0.940 38.672 38.000 -0.448 0.000 1.434 179 I HN 0.559 nan 8.210 nan 0.000 0.487 180 D N 4.685 125.148 120.400 0.105 0.000 2.369 180 D HA 0.241 5.176 4.640 0.491 0.000 0.211 180 D C 0.737 177.085 176.300 0.080 0.000 1.077 180 D CA 0.308 54.359 54.000 0.086 0.000 0.842 180 D CB 1.430 42.292 40.800 0.105 0.000 0.947 180 D HN 0.709 nan 8.370 nan 0.000 0.509 181 G N 0.125 108.987 108.800 0.103 0.000 2.731 181 G HA2 0.340 4.595 3.960 0.491 0.000 0.309 181 G HA3 0.340 4.595 3.960 0.491 0.000 0.309 181 G C -1.409 173.549 174.900 0.097 0.000 1.273 181 G CA -0.757 44.399 45.100 0.094 0.000 0.798 181 G HN 0.065 nan 8.290 nan 0.000 0.509 182 L N 1.121 122.399 121.223 0.091 0.000 2.559 182 L HA 0.511 5.145 4.340 0.491 0.000 0.274 182 L C 0.539 177.496 176.870 0.145 0.000 1.205 182 L CA 0.438 55.328 54.840 0.082 0.000 0.907 182 L CB 0.363 42.459 42.059 0.061 0.000 1.153 182 L HN 0.944 nan 8.230 nan 0.000 0.490 183 A N 7.437 130.313 122.820 0.093 0.000 2.646 183 A HA 0.622 5.237 4.320 0.491 0.000 0.312 183 A C -0.947 176.680 177.584 0.071 0.000 1.245 183 A CA -0.512 51.604 52.037 0.132 0.000 0.755 183 A CB 0.104 19.072 19.000 -0.052 0.000 1.132 183 A HN 0.670 nan 8.150 nan 0.000 0.458 184 L N 1.929 123.202 121.223 0.083 0.000 2.346 184 L HA 0.696 5.331 4.340 0.491 0.000 0.274 184 L C 1.368 178.267 176.870 0.048 0.000 1.007 184 L CA 0.043 54.913 54.840 0.049 0.000 0.818 184 L CB 1.817 43.900 42.059 0.040 0.000 1.284 184 L HN 1.027 nan 8.230 nan 0.000 0.424 185 G N 2.119 110.937 108.800 0.031 0.000 2.660 185 G HA2 -0.378 3.876 3.960 0.491 0.000 0.321 185 G HA3 -0.378 3.876 3.960 0.491 0.000 0.321 185 G C 0.972 175.889 174.900 0.029 0.000 1.246 185 G CA 0.534 45.649 45.100 0.025 0.000 1.000 185 G HN 0.990 nan 8.290 nan 0.000 0.550 186 G N 0.545 109.360 108.800 0.024 0.000 2.499 186 G HA2 0.133 4.388 3.960 0.491 0.000 0.221 186 G HA3 0.133 4.388 3.960 0.491 0.000 0.221 186 G C 1.798 176.731 174.900 0.055 0.000 1.109 186 G CA 2.049 47.160 45.100 0.018 0.000 0.749 186 G HN 1.689 nan 8.290 nan 0.000 0.568 187 G N 0.755 109.608 108.800 0.088 0.000 2.414 187 G HA2 -0.105 4.150 3.960 0.491 0.000 0.215 187 G HA3 -0.105 4.150 3.960 0.491 0.000 0.215 187 G C 1.679 176.715 174.900 0.226 0.000 1.188 187 G CA 0.954 46.170 45.100 0.193 0.000 0.783 187 G HN 0.406 nan 8.290 nan 0.000 0.537 188 L N 0.709 121.994 121.223 0.105 0.000 2.141 188 L HA 0.115 4.749 4.340 0.491 0.000 0.209 188 L C 2.540 179.429 176.870 0.031 0.000 1.094 188 L CA 1.832 56.690 54.840 0.028 0.000 0.763 188 L CB -0.582 41.473 42.059 -0.007 0.000 0.908 188 L HN 0.352 nan 8.230 nan 0.000 0.437 189 E N -0.800 119.423 120.200 0.038 0.000 2.110 189 E HA -0.247 4.398 4.350 0.491 0.000 0.193 189 E C 2.066 178.690 176.600 0.041 0.000 0.988 189 E CA 1.347 57.761 56.400 0.022 0.000 0.804 189 E CB -0.284 29.421 29.700 0.008 0.000 0.745 189 E HN 0.430 nan 8.360 nan 0.000 0.458 190 L N 0.696 121.968 121.223 0.081 0.000 2.093 190 L HA -0.063 4.572 4.340 0.491 0.000 0.208 190 L C 2.113 179.062 176.870 0.132 0.000 1.085 190 L CA 1.930 56.833 54.840 0.104 0.000 0.755 190 L CB -0.555 41.585 42.059 0.136 0.000 0.904 190 L HN 0.016 nan 8.230 nan 0.000 0.435 191 A N -0.452 122.454 122.820 0.145 0.000 1.930 191 A HA -0.114 4.501 4.320 0.491 0.000 0.217 191 A C 2.229 179.824 177.584 0.018 0.000 1.175 191 A CA 1.755 53.829 52.037 0.061 0.000 0.627 191 A CB -0.867 18.067 19.000 -0.110 0.000 0.815 191 A HN 0.507 nan 8.150 nan 0.000 0.443 192 L N -0.838 120.391 121.223 0.009 0.000 2.275 192 L HA -0.138 4.497 4.340 0.491 0.000 0.215 192 L C 2.822 179.697 176.870 0.008 0.000 1.119 192 L CA 0.738 55.576 54.840 -0.003 0.000 0.790 192 L CB -0.366 41.687 42.059 -0.011 0.000 0.919 192 L HN 0.437 nan 8.230 nan 0.000 0.443 193 A N -1.245 121.588 122.820 0.022 0.000 2.119 193 A HA -0.033 4.581 4.320 0.491 0.000 0.216 193 A C 1.179 178.779 177.584 0.028 0.000 1.152 193 A CA 0.160 52.210 52.037 0.021 0.000 0.708 193 A CB -0.599 18.415 19.000 0.023 0.000 0.805 193 A HN 0.429 nan 8.150 nan 0.000 0.460 194 C N 0.385 119.709 119.300 0.040 0.000 2.520 194 C HA 0.262 5.017 4.460 0.491 0.000 0.376 194 C C 1.319 176.332 174.990 0.037 0.000 1.268 194 C CA -0.612 58.436 59.018 0.049 0.000 2.414 194 C CB 0.576 28.358 27.740 0.070 0.000 2.521 194 C HN 0.592 nan 8.230 nan 0.000 0.618 195 D N 0.564 120.991 120.400 0.045 0.000 2.144 195 D HA 0.040 4.975 4.640 0.491 0.000 0.200 195 D C 0.331 176.661 176.300 0.049 0.000 0.978 195 D CA 1.520 55.542 54.000 0.037 0.000 0.833 195 D CB 0.207 41.028 40.800 0.035 0.000 0.961 195 D HN 0.511 nan 8.370 nan 0.000 0.470 196 I N 0.130 120.746 120.570 0.077 0.000 2.647 196 I HA 0.330 4.795 4.170 0.491 0.000 0.295 196 I C -0.263 175.889 176.117 0.058 0.000 1.078 196 I CA -0.762 60.587 61.300 0.083 0.000 1.048 196 I CB 2.489 40.583 38.000 0.156 0.000 1.239 196 I HN -0.424 nan 8.210 nan 0.000 0.421 197 R N 4.217 124.733 120.500 0.026 0.000 2.534 197 R HA 0.750 5.385 4.340 0.491 0.000 0.301 197 R C -1.205 175.100 176.300 0.009 0.000 0.961 197 R CA -0.754 55.341 56.100 -0.008 0.000 0.871 197 R CB 2.584 32.850 30.300 -0.056 0.000 1.170 197 R HN 0.504 nan 8.270 nan 0.000 0.446 198 V N -0.778 119.140 119.914 0.007 0.000 2.789 198 V HA 1.014 5.429 4.120 0.491 0.000 0.311 198 V C -0.822 175.262 176.094 -0.016 0.000 1.073 198 V CA -0.745 61.578 62.300 0.039 0.000 0.921 198 V CB 1.842 33.705 31.823 0.067 0.000 1.009 198 V HN 0.893 nan 8.190 nan 0.000 0.426 199 A N 2.874 125.688 122.820 -0.010 0.000 2.587 199 A HA 1.021 5.636 4.320 0.491 0.000 0.293 199 A C -0.080 177.501 177.584 -0.006 0.000 1.087 199 A CA -0.460 51.556 52.037 -0.033 0.000 0.692 199 A CB 1.529 20.485 19.000 -0.074 0.000 1.291 199 A HN 2.422 nan 8.150 nan 0.000 0.407 200 A N 0.420 123.238 122.820 -0.003 0.000 2.371 200 A HA 0.511 5.126 4.320 0.491 0.000 0.257 200 A C 1.450 179.034 177.584 -0.000 0.000 1.089 200 A CA 0.393 52.434 52.037 0.008 0.000 0.794 200 A CB -0.029 18.981 19.000 0.017 0.000 1.029 200 A HN 2.093 nan 8.150 nan 0.000 0.488 201 S N 0.758 116.460 115.700 0.003 0.000 2.469 201 S HA -0.145 4.620 4.470 0.491 0.000 0.238 201 S C 1.371 175.970 174.600 -0.001 0.000 0.998 201 S CA 1.544 59.744 58.200 -0.000 0.000 0.957 201 S CB -0.512 62.689 63.200 0.003 0.000 0.764 201 S HN 1.383 nan 8.310 nan 0.000 0.514 202 S N 0.617 116.318 115.700 0.003 0.000 2.556 202 S HA 0.640 5.405 4.470 0.491 0.000 0.216 202 S C 0.682 175.284 174.600 0.004 0.000 0.970 202 S CA -0.119 58.084 58.200 0.004 0.000 0.912 202 S CB -0.224 62.981 63.200 0.009 0.000 0.790 202 S HN 0.745 nan 8.310 nan 0.000 0.504 203 A N 1.932 124.751 122.820 -0.002 0.000 2.445 203 A HA 0.492 5.107 4.320 0.491 0.000 0.242 203 A C 0.153 177.730 177.584 -0.012 0.000 1.075 203 A CA -0.196 51.837 52.037 -0.006 0.000 0.777 203 A CB 0.275 19.260 19.000 -0.025 0.000 1.013 203 A HN 0.489 nan 8.150 nan 0.000 0.493 204 K N 1.213 121.610 120.400 -0.005 0.000 2.270 204 K HA 0.664 5.278 4.320 0.491 0.000 0.255 204 K C -0.679 175.913 176.600 -0.012 0.000 0.936 204 K CA -0.209 56.075 56.287 -0.006 0.000 0.809 204 K CB 1.870 34.373 32.500 0.006 0.000 1.131 204 K HN 0.881 nan 8.250 nan 0.000 0.427 205 M N -0.858 118.730 119.600 -0.020 0.000 2.520 205 M HA 0.773 5.548 4.480 0.491 0.000 0.280 205 M C -0.803 175.486 176.300 -0.018 0.000 1.232 205 M CA -0.767 54.517 55.300 -0.025 0.000 0.892 205 M CB 2.506 35.069 32.600 -0.062 0.000 1.728 205 M HN 0.686 nan 8.290 nan 0.000 0.475 206 G N 1.381 110.175 108.800 -0.011 0.000 2.328 206 G HA2 0.468 4.723 3.960 0.491 0.000 0.295 206 G HA3 0.468 4.723 3.960 0.491 0.000 0.295 206 G C -2.389 172.510 174.900 -0.001 0.000 1.413 206 G CA -1.157 43.937 45.100 -0.009 0.000 0.817 206 G HN 0.824 nan 8.290 nan 0.000 0.546 207 L N 1.825 123.046 121.223 -0.004 0.000 2.313 207 L HA 0.373 5.008 4.340 0.491 0.000 0.273 207 L C 1.301 178.177 176.870 0.011 0.000 1.028 207 L CA -0.900 53.941 54.840 0.001 0.000 0.871 207 L CB 1.527 43.580 42.059 -0.010 0.000 1.242 207 L HN 0.613 nan 8.230 nan 0.000 0.434 208 V N -1.462 118.463 119.914 0.018 0.000 3.596 208 V HA 0.100 4.515 4.120 0.491 0.000 0.289 208 V C 1.578 177.689 176.094 0.029 0.000 1.336 208 V CA 0.261 62.576 62.300 0.024 0.000 1.137 208 V CB -0.035 31.802 31.823 0.023 0.000 0.966 208 V HN 0.644 nan 8.190 nan 0.000 0.428 209 E N 2.568 122.784 120.200 0.027 0.000 2.136 209 E HA -0.252 4.393 4.350 0.491 0.000 0.208 209 E C 2.357 178.979 176.600 0.037 0.000 1.035 209 E CA 2.782 59.200 56.400 0.030 0.000 0.838 209 E CB -0.830 28.886 29.700 0.026 0.000 0.748 209 E HN 0.927 nan 8.360 nan 0.000 0.459 210 T N -1.477 113.105 114.554 0.047 0.000 2.977 210 T HA -0.110 4.535 4.350 0.491 0.000 0.271 210 T C 1.520 176.246 174.700 0.043 0.000 1.105 210 T CA 1.023 63.156 62.100 0.056 0.000 1.116 210 T CB -0.083 68.838 68.868 0.088 0.000 0.878 210 T HN 0.069 nan 8.240 nan 0.000 0.509 211 K N 0.359 120.781 120.400 0.038 0.000 2.366 211 K HA 0.246 4.861 4.320 0.491 0.000 0.198 211 K C 1.341 177.957 176.600 0.026 0.000 1.044 211 K CA 0.471 56.776 56.287 0.030 0.000 0.973 211 K CB -0.044 32.473 32.500 0.028 0.000 0.767 211 K HN 0.394 nan 8.250 nan 0.000 0.475 212 L N 0.157 121.397 121.223 0.028 0.000 2.818 212 L HA 0.229 4.864 4.340 0.491 0.000 0.243 212 L C 0.275 177.161 176.870 0.026 0.000 1.185 212 L CA -0.210 54.646 54.840 0.026 0.000 0.988 212 L CB 0.327 42.404 42.059 0.028 0.000 1.292 212 L HN 0.094 nan 8.230 nan 0.000 0.519 213 A N 0.620 123.457 122.820 0.027 0.000 2.860 213 A HA -0.236 4.379 4.320 0.491 0.000 0.267 213 A C 0.441 178.042 177.584 0.029 0.000 1.421 213 A CA 1.607 53.659 52.037 0.026 0.000 0.831 213 A CB -2.458 16.554 19.000 0.021 0.000 1.041 213 A HN 0.587 nan 8.150 nan 0.000 0.623 214 I N -3.432 117.157 120.570 0.032 0.000 3.516 214 I HA 0.956 5.421 4.170 0.491 0.000 0.297 214 I C 0.170 176.308 176.117 0.035 0.000 1.139 214 I CA -1.272 60.047 61.300 0.032 0.000 1.020 214 I CB 1.802 39.820 38.000 0.031 0.000 1.341 214 I HN 0.554 nan 8.210 nan 0.000 0.490 215 I N -2.529 118.060 120.570 0.030 0.000 3.042 215 I HA 0.694 5.159 4.170 0.491 0.000 0.310 215 I C -2.847 173.280 176.117 0.016 0.000 1.117 215 I CA -2.580 58.738 61.300 0.029 0.000 1.003 215 I CB 1.883 39.902 38.000 0.032 0.000 1.228 215 I HN 0.245 nan 8.210 nan 0.000 0.443 216 P HA 0.135 nan 4.420 nan 0.000 0.261 216 P C 0.380 177.675 177.300 -0.007 0.000 1.183 216 P CA 0.295 63.394 63.100 -0.002 0.000 0.761 216 P CB 0.676 32.370 31.700 -0.011 0.000 0.785 217 G N 2.418 111.210 108.800 -0.013 0.000 3.192 217 G HA2 0.195 4.449 3.960 0.491 0.000 0.239 217 G HA3 0.195 4.449 3.960 0.491 0.000 0.239 217 G C 0.918 175.794 174.900 -0.040 0.000 1.084 217 G CA -0.021 45.065 45.100 -0.024 0.000 0.784 217 G HN 0.603 nan 8.290 nan 0.000 0.540 218 G N -0.360 108.418 108.800 -0.036 0.000 3.820 218 G HA2 0.440 4.695 3.960 0.491 0.000 0.293 218 G HA3 0.440 4.695 3.960 0.491 0.000 0.293 218 G C 1.074 175.956 174.900 -0.029 0.000 1.152 218 G CA 0.122 45.196 45.100 -0.043 0.000 0.921 218 G HN 1.162 nan 8.290 nan 0.000 0.544 219 G N -0.911 107.874 108.800 -0.026 0.000 2.194 219 G HA2 -0.197 4.058 3.960 0.491 0.000 0.236 219 G HA3 -0.197 4.058 3.960 0.491 0.000 0.236 219 G C 1.432 176.319 174.900 -0.021 0.000 0.987 219 G CA 0.467 45.553 45.100 -0.022 0.000 0.635 219 G HN 1.055 nan 8.290 nan 0.000 0.520 220 G N 0.610 109.398 108.800 -0.021 0.000 2.450 220 G HA2 -0.026 4.229 3.960 0.491 0.000 0.220 220 G HA3 -0.026 4.229 3.960 0.491 0.000 0.220 220 G C 1.890 176.770 174.900 -0.034 0.000 1.130 220 G CA 2.512 47.597 45.100 -0.025 0.000 0.760 220 G HN 1.570 nan 8.290 nan 0.000 0.557 221 T N -2.527 112.008 114.554 -0.032 0.000 3.072 221 T HA 0.053 4.698 4.350 0.491 0.000 0.266 221 T C 2.072 176.749 174.700 -0.038 0.000 1.127 221 T CA 1.261 63.337 62.100 -0.040 0.000 1.107 221 T CB 0.082 68.933 68.868 -0.027 0.000 0.910 221 T HN 0.217 nan 8.240 nan 0.000 0.513 222 Q N 0.906 120.687 119.800 -0.031 0.000 2.387 222 Q HA 0.299 4.934 4.340 0.491 0.000 0.208 222 Q C 2.559 178.541 176.000 -0.029 0.000 0.935 222 Q CA 0.628 56.414 55.803 -0.028 0.000 0.891 222 Q CB -0.129 28.597 28.738 -0.021 0.000 1.007 222 Q HN 0.517 nan 8.270 nan 0.000 0.548 223 R N 0.352 120.835 120.500 -0.027 0.000 2.115 223 R HA 0.004 4.638 4.340 0.491 0.000 0.226 223 R C 2.198 178.478 176.300 -0.033 0.000 1.100 223 R CA 0.457 56.542 56.100 -0.026 0.000 0.980 223 R CB -0.193 30.095 30.300 -0.020 0.000 0.875 223 R HN 0.075 nan 8.270 nan 0.000 0.445 224 L N 1.789 122.988 121.223 -0.040 0.000 2.027 224 L HA -0.032 4.603 4.340 0.491 0.000 0.206 224 L C -1.031 175.807 176.870 -0.053 0.000 1.074 224 L CA 1.844 56.654 54.840 -0.048 0.000 0.745 224 L CB -0.907 41.117 42.059 -0.058 0.000 0.898 224 L HN -0.012 nan 8.230 nan 0.000 0.433 225 P HA -0.128 nan 4.420 nan 0.000 0.217 225 P C 1.379 178.653 177.300 -0.043 0.000 1.150 225 P CA 1.526 64.592 63.100 -0.057 0.000 0.832 225 P CB -0.066 31.599 31.700 -0.059 0.000 0.787 226 R N -0.745 119.733 120.500 -0.036 0.000 2.189 226 R HA 0.083 4.718 4.340 0.491 0.000 0.218 226 R C 2.116 178.398 176.300 -0.030 0.000 1.074 226 R CA 1.211 57.293 56.100 -0.030 0.000 0.991 226 R CB -0.573 29.712 30.300 -0.025 0.000 0.883 226 R HN 0.169 nan 8.270 nan 0.000 0.457 227 A N 1.024 123.824 122.820 -0.034 0.000 1.943 227 A HA 0.040 4.654 4.320 0.491 0.000 0.213 227 A C 1.859 179.420 177.584 -0.037 0.000 1.181 227 A CA 0.676 52.693 52.037 -0.034 0.000 0.653 227 A CB 0.031 19.010 19.000 -0.035 0.000 0.833 227 A HN 0.386 nan 8.150 nan 0.000 0.451 228 I N -5.187 115.359 120.570 -0.041 0.000 4.240 228 I HA 0.565 5.030 4.170 0.491 0.000 0.331 228 I C 0.612 176.705 176.117 -0.041 0.000 1.381 228 I CA 0.105 61.380 61.300 -0.041 0.000 1.136 228 I CB 0.346 38.319 38.000 -0.045 0.000 1.137 228 I HN 0.414 nan 8.210 nan 0.000 0.411 229 G N 1.742 110.517 108.800 -0.041 0.000 2.675 229 G HA2 -0.193 4.061 3.960 0.491 0.000 0.686 229 G HA3 -0.193 4.061 3.960 0.491 0.000 0.686 229 G C -0.128 174.742 174.900 -0.050 0.000 1.215 229 G CA -0.112 44.964 45.100 -0.039 0.000 0.777 229 G HN 0.166 nan 8.290 nan 0.000 0.638 230 M N 0.845 120.417 119.600 -0.047 0.000 2.080 230 M HA -0.104 4.671 4.480 0.491 0.000 0.260 230 M C 2.918 179.173 176.300 -0.075 0.000 1.068 230 M CA 2.407 57.670 55.300 -0.061 0.000 1.109 230 M CB -0.459 32.116 32.600 -0.042 0.000 1.342 230 M HN 0.691 nan 8.290 nan 0.000 0.405 231 S N 0.637 116.308 115.700 -0.047 0.000 2.359 231 S HA -0.113 4.652 4.470 0.491 0.000 0.224 231 S C 1.783 176.350 174.600 -0.055 0.000 1.035 231 S CA 1.289 59.466 58.200 -0.038 0.000 1.018 231 S CB -0.254 62.937 63.200 -0.015 0.000 0.876 231 S HN 0.378 nan 8.310 nan 0.000 0.448 232 L N 0.770 121.961 121.223 -0.054 0.000 2.109 232 L HA -0.007 4.628 4.340 0.491 0.000 0.207 232 L C 2.866 179.683 176.870 -0.089 0.000 1.086 232 L CA 1.048 55.855 54.840 -0.056 0.000 0.760 232 L CB -0.643 41.390 42.059 -0.044 0.000 0.910 232 L HN 0.386 nan 8.230 nan 0.000 0.437 233 A N 0.253 123.008 122.820 -0.107 0.000 1.902 233 A HA -0.231 4.383 4.320 0.491 0.000 0.217 233 A C 2.319 179.757 177.584 -0.243 0.000 1.181 233 A CA 1.727 53.681 52.037 -0.139 0.000 0.623 233 A CB -0.340 18.587 19.000 -0.123 0.000 0.818 233 A HN 0.289 nan 8.150 nan 0.000 0.443 234 K N -0.656 119.548 120.400 -0.327 0.000 2.026 234 K HA -0.188 4.427 4.320 0.491 0.000 0.208 234 K C 2.175 178.404 176.600 -0.617 0.000 1.048 234 K CA 1.598 57.459 56.287 -0.710 0.000 0.929 234 K CB -0.159 31.988 32.500 -0.588 0.000 0.713 234 K HN 0.697 nan 8.250 nan 0.000 0.439 235 E N 1.034 121.114 120.200 -0.200 0.000 2.051 235 E HA -0.197 4.448 4.350 0.491 0.000 0.192 235 E C 2.005 178.596 176.600 -0.015 0.000 0.991 235 E CA 0.968 57.361 56.400 -0.011 0.000 0.799 235 E CB 0.031 29.739 29.700 0.014 0.000 0.748 235 E HN 0.215 nan 8.360 nan 0.000 0.449 236 L N 0.472 121.654 121.223 -0.068 0.000 2.046 236 L HA -0.178 4.456 4.340 0.491 0.000 0.208 236 L C 2.555 179.402 176.870 -0.039 0.000 1.077 236 L CA 0.973 55.787 54.840 -0.043 0.000 0.747 236 L CB -0.298 41.729 42.059 -0.054 0.000 0.896 236 L HN 0.272 nan 8.230 nan 0.000 0.432 237 I N -1.180 119.323 120.570 -0.112 0.000 2.353 237 I HA -0.275 4.190 4.170 0.491 0.000 0.248 237 I C 2.356 178.513 176.117 0.067 0.000 1.119 237 I CA 1.331 62.587 61.300 -0.073 0.000 1.417 237 I CB -0.224 37.680 38.000 -0.159 0.000 1.078 237 I HN 0.123 nan 8.210 nan 0.000 0.421 238 F N 0.812 120.761 119.950 -0.001 0.000 2.134 238 F HA -0.238 4.584 4.527 0.492 0.000 0.299 238 F C 2.870 178.670 175.800 0.000 0.000 1.097 238 F CA 1.178 59.177 58.000 -0.000 0.000 1.264 238 F CB -0.278 38.721 39.000 -0.001 0.000 1.001 238 F HN 0.165 nan 8.300 nan 0.000 0.479 239 S N 0.321 116.139 115.700 0.197 0.000 2.496 239 S HA 0.251 5.016 4.470 0.491 0.000 0.224 239 S C 1.286 175.928 174.600 0.070 0.000 0.996 239 S CA 0.245 58.509 58.200 0.107 0.000 0.927 239 S CB -0.003 63.244 63.200 0.078 0.000 0.774 239 S HN 0.434 nan 8.310 nan 0.000 0.524 240 A N 0.852 123.711 122.820 0.064 0.000 2.791 240 A HA -0.228 4.387 4.320 0.491 0.000 0.292 240 A C 0.406 178.007 177.584 0.029 0.000 1.487 240 A CA 1.012 53.074 52.037 0.042 0.000 0.760 240 A CB -2.405 16.622 19.000 0.045 0.000 1.031 240 A HN 0.741 nan 8.150 nan 0.000 0.503 241 R N -0.154 120.360 120.500 0.023 0.000 2.410 241 R HA 0.541 5.176 4.340 0.491 0.000 0.288 241 R C -0.259 176.045 176.300 0.007 0.000 1.051 241 R CA -0.287 55.822 56.100 0.016 0.000 1.021 241 R CB 0.875 31.184 30.300 0.015 0.000 1.032 241 R HN 0.313 nan 8.270 nan 0.000 0.481 242 V N 6.228 126.146 119.914 0.007 0.000 2.439 242 V HA 0.348 4.763 4.120 0.491 0.000 0.282 242 V C 0.157 176.250 176.094 -0.002 0.000 1.039 242 V CA -0.547 61.754 62.300 0.002 0.000 0.913 242 V CB 1.425 33.251 31.823 0.006 0.000 0.983 242 V HN 0.643 nan 8.190 nan 0.000 0.460 243 L N 3.746 124.964 121.223 -0.009 0.000 2.319 243 L HA 0.636 5.271 4.340 0.491 0.000 0.267 243 L C -0.397 176.464 176.870 -0.015 0.000 1.011 243 L CA -0.900 53.932 54.840 -0.012 0.000 0.818 243 L CB 2.157 44.205 42.059 -0.019 0.000 1.316 243 L HN 0.768 nan 8.230 nan 0.000 0.432 244 D N -0.064 120.329 120.400 -0.013 0.000 2.437 244 D HA 0.265 5.200 4.640 0.491 0.000 0.259 244 D C 1.142 177.430 176.300 -0.020 0.000 1.118 244 D CA -0.350 53.642 54.000 -0.013 0.000 1.017 244 D CB 1.108 41.903 40.800 -0.007 0.000 1.120 244 D HN 0.539 nan 8.370 nan 0.000 0.541 245 G N -0.310 108.478 108.800 -0.020 0.000 2.505 245 G HA2 -0.394 3.861 3.960 0.491 0.000 0.220 245 G HA3 -0.394 3.861 3.960 0.491 0.000 0.220 245 G C 1.320 176.208 174.900 -0.021 0.000 1.145 245 G CA 1.208 46.294 45.100 -0.025 0.000 0.761 245 G HN 0.586 nan 8.290 nan 0.000 0.571 246 K N 0.371 120.763 120.400 -0.014 0.000 2.057 246 K HA -0.056 4.558 4.320 0.491 0.000 0.206 246 K C 2.435 179.026 176.600 -0.016 0.000 1.050 246 K CA 1.382 57.662 56.287 -0.012 0.000 0.935 246 K CB -0.111 32.385 32.500 -0.007 0.000 0.715 246 K HN 0.432 nan 8.250 nan 0.000 0.439 247 E N -0.216 119.974 120.200 -0.016 0.000 2.152 247 E HA -0.134 4.510 4.350 0.491 0.000 0.192 247 E C 1.877 178.463 176.600 -0.024 0.000 0.983 247 E CA 0.822 57.212 56.400 -0.017 0.000 0.818 247 E CB -0.007 29.684 29.700 -0.014 0.000 0.758 247 E HN 0.387 nan 8.360 nan 0.000 0.467 248 A N 1.680 124.482 122.820 -0.029 0.000 1.929 248 A HA -0.178 4.437 4.320 0.491 0.000 0.216 248 A C 2.087 179.646 177.584 -0.042 0.000 1.176 248 A CA 1.477 53.491 52.037 -0.039 0.000 0.628 248 A CB -0.206 18.765 19.000 -0.047 0.000 0.816 248 A HN -0.011 nan 8.150 nan 0.000 0.444 249 K N 0.569 120.946 120.400 -0.039 0.000 2.097 249 K HA 0.065 4.680 4.320 0.491 0.000 0.205 249 K C 1.894 178.470 176.600 -0.040 0.000 1.050 249 K CA 1.643 57.903 56.287 -0.044 0.000 0.938 249 K CB -0.622 31.857 32.500 -0.035 0.000 0.718 249 K HN 0.285 nan 8.250 nan 0.000 0.442 250 A N 0.336 123.138 122.820 -0.030 0.000 1.933 250 A HA -0.080 4.534 4.320 0.491 0.000 0.218 250 A C 2.056 179.623 177.584 -0.028 0.000 1.175 250 A CA 1.810 53.831 52.037 -0.026 0.000 0.628 250 A CB -0.734 18.255 19.000 -0.019 0.000 0.814 250 A HN 0.301 nan 8.150 nan 0.000 0.444 251 V N -3.807 116.089 119.914 -0.031 0.000 3.649 251 V HA 0.503 4.917 4.120 0.491 0.000 0.275 251 V C 1.334 177.405 176.094 -0.038 0.000 1.281 251 V CA 0.769 63.050 62.300 -0.032 0.000 1.143 251 V CB -0.824 30.980 31.823 -0.031 0.000 0.892 251 V HN 1.510 nan 8.190 nan 0.000 0.441 252 G N 0.699 109.472 108.800 -0.044 0.000 2.136 252 G HA2 -0.283 3.972 3.960 0.491 0.000 0.242 252 G HA3 -0.283 3.972 3.960 0.491 0.000 0.242 252 G C 0.409 175.277 174.900 -0.054 0.000 0.989 252 G CA 0.488 45.557 45.100 -0.051 0.000 0.682 252 G HN 0.698 nan 8.290 nan 0.000 0.522 253 L N 0.665 121.856 121.223 -0.053 0.000 2.291 253 L HA 0.449 5.084 4.340 0.491 0.000 0.214 253 L C 1.414 178.247 176.870 -0.062 0.000 1.120 253 L CA 1.872 56.679 54.840 -0.055 0.000 0.799 253 L CB -0.074 41.952 42.059 -0.054 0.000 0.925 253 L HN 0.678 nan 8.230 nan 0.000 0.446 254 I N -6.535 113.994 120.570 -0.068 0.000 3.145 254 I HA 0.417 4.881 4.170 0.491 0.000 0.313 254 I C 0.451 176.504 176.117 -0.106 0.000 1.122 254 I CA -0.599 60.657 61.300 -0.075 0.000 0.987 254 I CB 1.749 39.709 38.000 -0.067 0.000 1.236 254 I HN -0.335 nan 8.210 nan 0.000 0.453 255 S N -0.498 115.113 115.700 -0.148 0.000 2.497 255 S HA 0.276 5.040 4.470 0.491 0.000 0.221 255 S C 0.044 174.291 174.600 -0.588 0.000 1.037 255 S CA 0.225 58.222 58.200 -0.337 0.000 0.920 255 S CB -0.099 62.884 63.200 -0.363 0.000 0.800 255 S HN 0.586 nan 8.310 nan 0.000 0.505 256 H N -0.153 118.904 119.070 -0.022 0.000 2.771 256 H HA 0.585 5.435 4.556 0.490 0.000 0.361 256 H C -1.255 174.056 175.328 -0.028 0.000 1.108 256 H CA -0.414 55.620 56.048 -0.024 0.000 1.201 256 H CB 1.719 31.465 29.762 -0.028 0.000 1.681 256 H HN 0.030 nan 8.280 nan 0.000 0.534 257 V N 4.824 124.789 119.914 0.085 0.000 2.680 257 V HA 0.622 5.036 4.120 0.491 0.000 0.309 257 V C -1.320 174.798 176.094 0.040 0.000 1.052 257 V CA -0.547 61.776 62.300 0.038 0.000 0.908 257 V CB 1.861 33.690 31.823 0.010 0.000 1.001 257 V HN 0.552 nan 8.190 nan 0.000 0.431 258 L N 3.509 124.746 121.223 0.024 0.000 2.424 258 L HA 0.654 5.289 4.340 0.491 0.000 0.258 258 L C -0.716 176.161 176.870 0.011 0.000 0.995 258 L CA -0.804 54.045 54.840 0.015 0.000 0.821 258 L CB 1.849 43.914 42.059 0.009 0.000 1.383 258 L HN 0.550 nan 8.230 nan 0.000 0.410 259 E N 1.151 121.356 120.200 0.009 0.000 2.360 259 E HA 0.164 4.809 4.350 0.491 0.000 0.269 259 E C -0.598 176.009 176.600 0.011 0.000 1.022 259 E CA -0.179 56.226 56.400 0.009 0.000 0.887 259 E CB 0.894 30.598 29.700 0.007 0.000 0.990 259 E HN 0.411 nan 8.360 nan 0.000 0.426 260 Q N 2.647 122.454 119.800 0.013 0.000 2.392 260 Q HA 0.144 4.778 4.340 0.491 0.000 0.262 260 Q C -0.779 175.231 176.000 0.017 0.000 1.003 260 Q CA -0.126 55.688 55.803 0.018 0.000 0.888 260 Q CB 0.456 29.205 28.738 0.019 0.000 1.260 260 Q HN 0.606 nan 8.270 nan 0.000 0.435 261 N N 0.454 119.167 118.700 0.021 0.000 2.485 261 N HA 0.096 5.130 4.740 0.491 0.000 0.280 261 N C 0.076 175.597 175.510 0.019 0.000 1.205 261 N CA -0.206 52.855 53.050 0.019 0.000 0.959 261 N CB 0.367 38.866 38.487 0.021 0.000 1.206 261 N HN 0.711 nan 8.380 nan 0.000 0.545 262 Q N -0.996 118.813 119.800 0.016 0.000 2.368 262 Q HA -0.123 4.512 4.340 0.491 0.000 0.210 262 Q C 0.138 176.148 176.000 0.016 0.000 0.982 262 Q CA 1.262 57.074 55.803 0.015 0.000 0.884 262 Q CB -0.175 28.570 28.738 0.012 0.000 0.933 262 Q HN 0.583 nan 8.270 nan 0.000 0.460 263 E N 0.646 120.858 120.200 0.021 0.000 2.299 263 E HA 0.048 4.693 4.350 0.491 0.000 0.193 263 E C 1.180 177.794 176.600 0.023 0.000 0.998 263 E CA 0.847 57.260 56.400 0.021 0.000 0.851 263 E CB 0.152 29.869 29.700 0.029 0.000 0.795 263 E HN 0.590 nan 8.360 nan 0.000 0.492 264 G N 3.051 111.868 108.800 0.029 0.000 2.171 264 G HA2 -0.213 4.042 3.960 0.491 0.000 0.238 264 G HA3 -0.213 4.042 3.960 0.491 0.000 0.238 264 G C -0.190 174.738 174.900 0.047 0.000 1.039 264 G CA 0.469 45.588 45.100 0.032 0.000 0.759 264 G HN 0.356 nan 8.290 nan 0.000 0.501 265 D N -2.088 118.351 120.400 0.065 0.000 2.865 265 D HA 0.528 5.463 4.640 0.491 0.000 0.347 265 D C 1.376 177.753 176.300 0.128 0.000 1.498 265 D CA 0.783 54.851 54.000 0.113 0.000 0.787 265 D CB -0.108 40.768 40.800 0.127 0.000 1.190 265 D HN 0.642 nan 8.370 nan 0.000 0.445 266 A N 0.784 123.649 122.820 0.075 0.000 1.902 266 A HA 0.121 4.736 4.320 0.491 0.000 0.217 266 A C 2.337 179.945 177.584 0.039 0.000 1.181 266 A CA 1.956 54.020 52.037 0.045 0.000 0.623 266 A CB -0.618 18.398 19.000 0.027 0.000 0.818 266 A HN 0.446 nan 8.150 nan 0.000 0.443 267 A N -1.366 121.490 122.820 0.061 0.000 1.877 267 A HA -0.101 4.513 4.320 0.491 0.000 0.216 267 A C 2.155 179.778 177.584 0.065 0.000 1.186 267 A CA 1.701 53.769 52.037 0.052 0.000 0.620 267 A CB -0.874 18.163 19.000 0.062 0.000 0.822 267 A HN 0.755 nan 8.150 nan 0.000 0.443 268 Y N 0.720 121.029 120.300 0.014 0.000 2.128 268 Y HA -0.229 4.617 4.550 0.494 0.000 0.284 268 Y C 2.466 178.358 175.900 -0.013 0.000 1.154 268 Y CA 2.105 60.212 58.100 0.012 0.000 1.149 268 Y CB -0.224 38.248 38.460 0.020 0.000 0.976 268 Y HN 0.169 nan 8.280 nan 0.000 0.505 269 R N 0.554 120.989 120.500 -0.107 0.000 2.105 269 R HA -0.175 4.460 4.340 0.491 0.000 0.239 269 R C 2.158 178.323 176.300 -0.225 0.000 1.135 269 R CA 1.689 57.671 56.100 -0.197 0.000 0.967 269 R CB -0.688 29.587 30.300 -0.041 0.000 0.861 269 R HN 0.263 nan 8.270 nan 0.000 0.442 270 K N 0.966 121.271 120.400 -0.157 0.000 2.097 270 K HA 0.021 4.635 4.320 0.491 0.000 0.205 270 K C 1.837 178.302 176.600 -0.225 0.000 1.050 270 K CA 1.498 57.681 56.287 -0.173 0.000 0.938 270 K CB -0.352 32.074 32.500 -0.122 0.000 0.718 270 K HN 0.106 nan 8.250 nan 0.000 0.442 271 A N 0.678 123.366 122.820 -0.219 0.000 1.902 271 A HA -0.076 4.539 4.320 0.491 0.000 0.217 271 A C 2.207 179.609 177.584 -0.304 0.000 1.181 271 A CA 1.467 53.373 52.037 -0.218 0.000 0.623 271 A CB -0.641 18.277 19.000 -0.137 0.000 0.818 271 A HN 0.318 nan 8.150 nan 0.000 0.443 272 L N -0.695 120.280 121.223 -0.414 0.000 2.046 272 L HA -0.202 4.433 4.340 0.491 0.000 0.208 272 L C 2.418 179.120 176.870 -0.280 0.000 1.077 272 L CA 1.834 56.450 54.840 -0.372 0.000 0.747 272 L CB -0.539 41.252 42.059 -0.448 0.000 0.896 272 L HN 0.474 nan 8.230 nan 0.000 0.432 273 D N -0.045 120.196 120.400 -0.266 0.000 2.144 273 D HA -0.215 4.720 4.640 0.491 0.000 0.199 273 D C 2.032 178.162 176.300 -0.283 0.000 0.984 273 D CA 0.915 54.778 54.000 -0.228 0.000 0.834 273 D CB 0.132 40.813 40.800 -0.199 0.000 0.955 273 D HN 0.067 nan 8.370 nan 0.000 0.465 274 L N 0.184 121.192 121.223 -0.358 0.000 2.109 274 L HA 0.200 4.835 4.340 0.491 0.000 0.207 274 L C 2.160 178.535 176.870 -0.825 0.000 1.086 274 L CA 1.712 56.244 54.840 -0.513 0.000 0.760 274 L CB -1.042 40.745 42.059 -0.452 0.000 0.910 274 L HN 0.085 nan 8.230 nan 0.000 0.437 275 A N -0.362 122.097 122.820 -0.602 0.000 1.877 275 A HA -0.221 4.394 4.320 0.491 0.000 0.216 275 A C 2.388 179.783 177.584 -0.316 0.000 1.186 275 A CA 1.702 53.436 52.037 -0.504 0.000 0.620 275 A CB -0.553 18.309 19.000 -0.231 0.000 0.822 275 A HN 0.462 nan 8.150 nan 0.000 0.443 276 R N -0.618 119.744 120.500 -0.229 0.000 2.200 276 R HA -0.147 4.488 4.340 0.491 0.000 0.234 276 R C 2.061 178.309 176.300 -0.086 0.000 1.127 276 R CA 1.334 57.363 56.100 -0.117 0.000 0.989 276 R CB -0.232 30.005 30.300 -0.104 0.000 0.869 276 R HN 0.795 nan 8.270 nan 0.000 0.459 277 E N 0.147 120.243 120.200 -0.175 0.000 2.347 277 E HA -0.107 4.537 4.350 0.491 0.000 0.196 277 E C 1.177 177.878 176.600 0.169 0.000 1.008 277 E CA 0.670 57.033 56.400 -0.060 0.000 0.852 277 E CB 0.114 29.735 29.700 -0.131 0.000 0.783 277 E HN 0.402 nan 8.360 nan 0.000 0.505 278 F N -0.604 119.346 119.950 -0.000 0.000 2.446 278 F HA -0.037 4.778 4.527 0.481 0.000 0.292 278 F C 1.799 177.611 175.800 0.021 0.000 1.096 278 F CA -0.667 57.339 58.000 0.010 0.000 1.438 278 F CB 0.181 39.184 39.000 0.004 0.000 1.107 278 F HN 0.045 nan 8.300 nan 0.000 0.546 279 L N 1.154 122.498 121.223 0.202 0.000 2.064 279 L HA -0.206 4.429 4.340 0.491 0.000 0.216 279 L C -0.557 176.387 176.870 0.125 0.000 1.077 279 L CA 2.274 57.191 54.840 0.129 0.000 0.766 279 L CB -2.255 39.848 42.059 0.072 0.000 0.890 279 L HN -0.012 nan 8.230 nan 0.000 0.435 280 P HA -0.112 nan 4.420 nan 0.000 0.218 280 P C 0.425 177.857 177.300 0.220 0.000 1.149 280 P CA 0.620 63.795 63.100 0.126 0.000 0.817 280 P CB 0.046 31.802 31.700 0.093 0.000 0.785 281 Q N -0.166 119.752 119.800 0.196 0.000 2.454 281 Q HA 0.389 5.024 4.340 0.491 0.000 0.247 281 Q C 0.972 177.046 176.000 0.124 0.000 1.028 281 Q CA 0.307 56.218 55.803 0.180 0.000 0.910 281 Q CB -0.554 28.219 28.738 0.059 0.000 1.276 281 Q HN 0.041 nan 8.270 nan 0.000 0.489 282 G N 2.039 110.729 108.800 -0.184 0.000 2.254 282 G HA2 0.136 4.391 3.960 0.491 0.000 0.253 282 G HA3 0.136 4.391 3.960 0.491 0.000 0.253 282 G C -1.738 173.060 174.900 -0.169 0.000 1.246 282 G CA -0.897 43.951 45.100 -0.421 0.000 0.946 282 G HN 0.484 nan 8.290 nan 0.000 0.474 283 P HA -0.153 nan 4.420 nan 0.000 0.215 283 P C 2.089 179.346 177.300 -0.071 0.000 1.157 283 P CA 0.567 63.643 63.100 -0.040 0.000 0.874 283 P CB 0.209 31.909 31.700 0.000 0.000 0.790 284 V N -0.060 119.797 119.914 -0.096 0.000 2.358 284 V HA -0.239 4.176 4.120 0.491 0.000 0.246 284 V C 2.459 178.482 176.094 -0.119 0.000 1.047 284 V CA 2.194 64.436 62.300 -0.097 0.000 1.035 284 V CB -1.767 29.993 31.823 -0.105 0.000 0.658 284 V HN 0.104 nan 8.190 nan 0.000 0.452 285 A N -0.386 122.337 122.820 -0.162 0.000 1.902 285 A HA -0.198 4.417 4.320 0.491 0.000 0.217 285 A C 2.243 179.750 177.584 -0.127 0.000 1.181 285 A CA 1.914 53.852 52.037 -0.165 0.000 0.623 285 A CB -0.448 18.427 19.000 -0.209 0.000 0.818 285 A HN 0.396 nan 8.150 nan 0.000 0.443 286 M N -0.640 118.887 119.600 -0.121 0.000 2.117 286 M HA -0.129 4.645 4.480 0.491 0.000 0.262 286 M C 2.227 178.469 176.300 -0.096 0.000 1.065 286 M CA 1.573 56.803 55.300 -0.116 0.000 1.114 286 M CB -1.180 31.357 32.600 -0.106 0.000 1.361 286 M HN 0.414 nan 8.290 nan 0.000 0.408 287 R N 0.032 120.487 120.500 -0.076 0.000 2.073 287 R HA -0.117 4.517 4.340 0.491 0.000 0.234 287 R C 2.226 178.493 176.300 -0.056 0.000 1.134 287 R CA 1.815 57.881 56.100 -0.057 0.000 0.952 287 R CB -0.656 29.617 30.300 -0.045 0.000 0.850 287 R HN 0.448 nan 8.270 nan 0.000 0.433 288 V N -2.094 117.782 119.914 -0.063 0.000 2.809 288 V HA 0.019 4.434 4.120 0.491 0.000 0.256 288 V C 2.108 178.174 176.094 -0.047 0.000 1.080 288 V CA 1.541 63.810 62.300 -0.051 0.000 1.102 288 V CB -0.614 31.175 31.823 -0.057 0.000 0.705 288 V HN 0.260 nan 8.190 nan 0.000 0.475 289 A N 0.919 123.702 122.820 -0.062 0.000 1.898 289 A HA -0.145 4.470 4.320 0.491 0.000 0.216 289 A C 2.390 179.940 177.584 -0.056 0.000 1.181 289 A CA 2.003 54.006 52.037 -0.057 0.000 0.620 289 A CB -0.545 18.407 19.000 -0.079 0.000 0.819 289 A HN 0.610 nan 8.150 nan 0.000 0.442 290 K N -0.773 119.588 120.400 -0.065 0.000 2.097 290 K HA -0.099 4.516 4.320 0.491 0.000 0.205 290 K C 1.855 178.432 176.600 -0.038 0.000 1.050 290 K CA 1.335 57.588 56.287 -0.057 0.000 0.938 290 K CB -0.263 32.202 32.500 -0.060 0.000 0.718 290 K HN 0.295 nan 8.250 nan 0.000 0.442 291 L N 1.045 122.247 121.223 -0.034 0.000 2.017 291 L HA -0.079 4.556 4.340 0.491 0.000 0.208 291 L C 2.272 179.131 176.870 -0.019 0.000 1.073 291 L CA 2.035 56.861 54.840 -0.024 0.000 0.745 291 L CB -0.709 41.337 42.059 -0.022 0.000 0.894 291 L HN 0.263 nan 8.230 nan 0.000 0.432 292 A N -0.379 122.429 122.820 -0.019 0.000 1.902 292 A HA -0.197 4.418 4.320 0.491 0.000 0.217 292 A C 2.255 179.829 177.584 -0.015 0.000 1.181 292 A CA 2.160 54.190 52.037 -0.012 0.000 0.623 292 A CB -0.845 18.151 19.000 -0.005 0.000 0.818 292 A HN 0.500 nan 8.150 nan 0.000 0.443 293 I N -0.307 120.250 120.570 -0.022 0.000 2.202 293 I HA -0.226 4.239 4.170 0.491 0.000 0.242 293 I C 2.185 178.290 176.117 -0.020 0.000 1.091 293 I CA 1.225 62.511 61.300 -0.023 0.000 1.368 293 I CB -0.551 37.431 38.000 -0.030 0.000 1.058 293 I HN 0.280 nan 8.210 nan 0.000 0.410 294 N N 0.768 119.456 118.700 -0.020 0.000 2.084 294 N HA -0.184 4.851 4.740 0.491 0.000 0.190 294 N C 1.897 177.399 175.510 -0.014 0.000 1.030 294 N CA 1.343 54.383 53.050 -0.017 0.000 0.849 294 N CB -0.288 38.189 38.487 -0.016 0.000 1.012 294 N HN 0.448 nan 8.380 nan 0.000 0.423 295 Q N -0.333 119.459 119.800 -0.013 0.000 2.049 295 Q HA 0.020 4.655 4.340 0.491 0.000 0.198 295 Q C 2.102 178.095 176.000 -0.011 0.000 0.971 295 Q CA 1.280 57.076 55.803 -0.011 0.000 0.833 295 Q CB -0.299 28.433 28.738 -0.010 0.000 0.896 295 Q HN 0.398 nan 8.270 nan 0.000 0.434 296 G N 0.404 109.197 108.800 -0.011 0.000 2.448 296 G HA2 -0.202 4.053 3.960 0.491 0.000 0.219 296 G HA3 -0.202 4.053 3.960 0.491 0.000 0.219 296 G C 1.293 176.186 174.900 -0.012 0.000 1.127 296 G CA 0.446 45.539 45.100 -0.011 0.000 0.766 296 G HN 0.165 nan 8.290 nan 0.000 0.552 297 M N 0.459 120.051 119.600 -0.013 0.000 2.619 297 M HA 0.142 4.916 4.480 0.491 0.000 0.251 297 M C 1.306 177.598 176.300 -0.013 0.000 1.106 297 M CA 0.609 55.901 55.300 -0.014 0.000 1.086 297 M CB 0.011 32.602 32.600 -0.015 0.000 1.465 297 M HN 0.079 nan 8.290 nan 0.000 0.506 298 E N 0.434 120.627 120.200 -0.012 0.000 2.501 298 E HA 0.182 4.827 4.350 0.491 0.000 0.201 298 E C 0.423 177.017 176.600 -0.010 0.000 1.016 298 E CA 0.075 56.469 56.400 -0.011 0.000 0.920 298 E CB 0.484 30.178 29.700 -0.010 0.000 1.023 298 E HN 0.336 nan 8.360 nan 0.000 0.474 299 V N -1.938 117.970 119.914 -0.010 0.000 3.156 299 V HA 0.473 4.887 4.120 0.491 0.000 0.310 299 V C -0.169 175.919 176.094 -0.010 0.000 1.234 299 V CA -1.282 61.012 62.300 -0.009 0.000 1.065 299 V CB 1.841 33.659 31.823 -0.008 0.000 1.088 299 V HN -0.027 nan 8.190 nan 0.000 0.451 300 D N 0.004 120.399 120.400 -0.009 0.000 2.358 300 D HA 0.147 5.082 4.640 0.491 0.000 0.244 300 D C 1.163 177.456 176.300 -0.011 0.000 1.163 300 D CA -0.437 53.557 54.000 -0.010 0.000 0.945 300 D CB 1.852 42.647 40.800 -0.009 0.000 1.152 300 D HN 0.563 nan 8.370 nan 0.000 0.451 301 L N 0.706 121.922 121.223 -0.011 0.000 2.042 301 L HA -0.223 4.412 4.340 0.491 0.000 0.210 301 L C 2.632 179.494 176.870 -0.014 0.000 1.076 301 L CA 1.005 55.837 54.840 -0.013 0.000 0.749 301 L CB -0.230 41.820 42.059 -0.014 0.000 0.893 301 L HN 0.330 nan 8.230 nan 0.000 0.432 302 V N -0.608 119.299 119.914 -0.013 0.000 2.332 302 V HA -0.333 4.082 4.120 0.491 0.000 0.248 302 V C 2.493 178.580 176.094 -0.013 0.000 1.055 302 V CA 2.445 64.737 62.300 -0.013 0.000 1.038 302 V CB -0.749 31.067 31.823 -0.012 0.000 0.651 302 V HN 0.518 nan 8.190 nan 0.000 0.450 303 T N 0.107 114.654 114.554 -0.011 0.000 2.737 303 T HA -0.085 4.560 4.350 0.491 0.000 0.265 303 T C 1.923 176.617 174.700 -0.010 0.000 1.038 303 T CA 1.436 63.530 62.100 -0.010 0.000 1.144 303 T CB -0.677 68.186 68.868 -0.008 0.000 0.866 303 T HN 0.614 nan 8.240 nan 0.000 0.434 304 G N 1.445 110.238 108.800 -0.011 0.000 2.442 304 G HA2 -0.141 4.113 3.960 0.491 0.000 0.219 304 G HA3 -0.141 4.113 3.960 0.491 0.000 0.219 304 G C 1.485 176.378 174.900 -0.012 0.000 1.141 304 G CA 0.474 45.568 45.100 -0.011 0.000 0.763 304 G HN 0.438 nan 8.290 nan 0.000 0.554 305 L N 0.463 121.677 121.223 -0.015 0.000 2.141 305 L HA -0.027 4.608 4.340 0.491 0.000 0.209 305 L C 3.373 180.232 176.870 -0.018 0.000 1.094 305 L CA 0.869 55.697 54.840 -0.020 0.000 0.763 305 L CB -0.364 41.680 42.059 -0.024 0.000 0.908 305 L HN 0.322 nan 8.230 nan 0.000 0.437 306 A N 0.313 123.124 122.820 -0.014 0.000 1.930 306 A HA -0.154 4.461 4.320 0.491 0.000 0.217 306 A C 2.202 179.784 177.584 -0.004 0.000 1.175 306 A CA 1.272 53.302 52.037 -0.010 0.000 0.627 306 A CB -0.536 18.459 19.000 -0.009 0.000 0.815 306 A HN 0.329 nan 8.150 nan 0.000 0.443 307 I N -0.571 119.997 120.570 -0.003 0.000 2.226 307 I HA -0.267 4.198 4.170 0.491 0.000 0.245 307 I C 2.571 178.693 176.117 0.009 0.000 1.100 307 I CA 1.808 63.109 61.300 0.001 0.000 1.374 307 I CB -0.296 37.702 38.000 -0.003 0.000 1.057 307 I HN 0.561 nan 8.210 nan 0.000 0.413 308 E N 1.186 121.391 120.200 0.007 0.000 2.058 308 E HA -0.317 4.327 4.350 0.491 0.000 0.194 308 E C 2.113 178.742 176.600 0.048 0.000 0.997 308 E CA 1.639 58.052 56.400 0.022 0.000 0.801 308 E CB -0.074 29.629 29.700 0.004 0.000 0.746 308 E HN 0.461 nan 8.360 nan 0.000 0.450 309 E N -0.226 119.985 120.200 0.018 0.000 2.118 309 E HA -0.224 4.421 4.350 0.491 0.000 0.195 309 E C 1.865 178.506 176.600 0.068 0.000 0.992 309 E CA 1.087 57.500 56.400 0.022 0.000 0.804 309 E CB -0.141 29.551 29.700 -0.013 0.000 0.741 309 E HN 0.358 nan 8.360 nan 0.000 0.458 310 A N 0.241 123.087 122.820 0.043 0.000 1.897 310 A HA -0.141 4.474 4.320 0.491 0.000 0.215 310 A C 2.442 180.052 177.584 0.043 0.000 1.181 310 A CA 1.188 53.247 52.037 0.037 0.000 0.620 310 A CB -0.739 18.271 19.000 0.017 0.000 0.821 310 A HN 0.510 nan 8.150 nan 0.000 0.443 311 C N -2.343 116.984 119.300 0.045 0.000 2.446 311 C HA -0.073 4.682 4.460 0.491 0.000 0.277 311 C C 2.482 177.495 174.990 0.039 0.000 1.275 311 C CA 0.995 60.030 59.018 0.027 0.000 1.727 311 C CB -1.565 26.186 27.740 0.019 0.000 2.010 311 C HN 0.717 nan 8.230 nan 0.000 0.486 312 Y N 2.036 122.315 120.300 -0.035 0.000 2.224 312 Y HA -0.128 4.726 4.550 0.506 0.000 0.289 312 Y C 2.477 178.356 175.900 -0.035 0.000 1.146 312 Y CA 1.494 59.571 58.100 -0.038 0.000 1.182 312 Y CB -0.389 38.050 38.460 -0.035 0.000 0.983 312 Y HN 0.243 nan 8.280 nan 0.000 0.524 313 A N 0.021 122.937 122.820 0.160 0.000 1.978 313 A HA -0.255 4.359 4.320 0.491 0.000 0.220 313 A C 2.029 179.606 177.584 -0.012 0.000 1.170 313 A CA 1.895 53.984 52.037 0.087 0.000 0.636 313 A CB -0.620 18.423 19.000 0.071 0.000 0.810 313 A HN 0.681 nan 8.150 nan 0.000 0.448 314 Q N -0.786 118.991 119.800 -0.039 0.000 2.297 314 Q HA -0.100 4.535 4.340 0.491 0.000 0.204 314 Q C 2.058 177.993 176.000 -0.108 0.000 0.962 314 Q CA 1.598 57.365 55.803 -0.061 0.000 0.879 314 Q CB -0.252 28.455 28.738 -0.052 0.000 0.947 314 Q HN 0.907 nan 8.270 nan 0.000 0.462 315 T N -2.256 112.186 114.554 -0.186 0.000 3.051 315 T HA 0.085 4.729 4.350 0.491 0.000 0.255 315 T C 1.827 176.400 174.700 -0.211 0.000 1.085 315 T CA -0.027 61.932 62.100 -0.234 0.000 1.109 315 T CB -0.130 68.524 68.868 -0.356 0.000 0.921 315 T HN 0.102 nan 8.240 nan 0.000 0.488 316 I N 2.513 122.969 120.570 -0.191 0.000 2.091 316 I HA -0.048 4.417 4.170 0.491 0.000 0.239 316 I C -0.478 175.602 176.117 -0.062 0.000 1.061 316 I CA 1.199 62.434 61.300 -0.108 0.000 1.317 316 I CB -1.167 36.817 38.000 -0.026 0.000 1.031 316 I HN 0.253 nan 8.210 nan 0.000 0.401 317 P HA 0.047 nan 4.420 nan 0.000 0.253 317 P C -0.054 177.226 177.300 -0.033 0.000 1.508 317 P CA 0.372 63.454 63.100 -0.029 0.000 0.883 317 P CB -0.701 30.989 31.700 -0.018 0.000 1.519 318 T N -3.243 111.280 114.554 -0.052 0.000 2.922 318 T HA 0.327 4.972 4.350 0.491 0.000 0.285 318 T C 1.222 175.907 174.700 -0.025 0.000 1.005 318 T CA -0.682 61.390 62.100 -0.046 0.000 1.061 318 T CB 1.944 70.765 68.868 -0.079 0.000 1.007 318 T HN -0.128 nan 8.240 nan 0.000 0.502 319 K N 0.554 120.951 120.400 -0.005 0.000 2.097 319 K HA -0.088 4.527 4.320 0.491 0.000 0.205 319 K C 1.534 178.163 176.600 0.049 0.000 1.050 319 K CA 1.263 57.563 56.287 0.022 0.000 0.938 319 K CB -0.106 32.412 32.500 0.030 0.000 0.718 319 K HN 0.579 nan 8.250 nan 0.000 0.442 320 D N 0.607 121.028 120.400 0.035 0.000 2.178 320 D HA -0.159 4.776 4.640 0.491 0.000 0.201 320 D C 1.836 178.150 176.300 0.023 0.000 0.980 320 D CA 0.941 54.986 54.000 0.075 0.000 0.842 320 D CB -0.039 40.690 40.800 -0.120 0.000 0.948 320 D HN 0.163 nan 8.370 nan 0.000 0.472 321 R N 0.385 120.851 120.500 -0.056 0.000 2.075 321 R HA -0.043 4.592 4.340 0.491 0.000 0.232 321 R C 2.355 178.676 176.300 0.035 0.000 1.126 321 R CA 0.646 56.714 56.100 -0.053 0.000 0.963 321 R CB -0.177 30.067 30.300 -0.094 0.000 0.858 321 R HN 0.175 nan 8.270 nan 0.000 0.435 322 L N 0.534 121.783 121.223 0.044 0.000 2.056 322 L HA -0.152 4.482 4.340 0.491 0.000 0.207 322 L C 2.530 179.459 176.870 0.098 0.000 1.078 322 L CA 1.479 56.356 54.840 0.060 0.000 0.749 322 L CB -0.590 41.496 42.059 0.045 0.000 0.901 322 L HN 0.262 nan 8.230 nan 0.000 0.433 323 E N 0.974 121.255 120.200 0.136 0.000 2.160 323 E HA -0.173 4.472 4.350 0.491 0.000 0.195 323 E C 2.051 178.765 176.600 0.191 0.000 0.991 323 E CA 1.565 58.057 56.400 0.153 0.000 0.810 323 E CB -0.380 29.436 29.700 0.194 0.000 0.742 323 E HN 0.338 nan 8.360 nan 0.000 0.466 324 G N 0.483 109.468 108.800 0.307 0.000 2.402 324 G HA2 -0.183 4.072 3.960 0.491 0.000 0.216 324 G HA3 -0.183 4.072 3.960 0.491 0.000 0.216 324 G C 1.601 176.618 174.900 0.195 0.000 1.162 324 G CA 0.858 46.136 45.100 0.298 0.000 0.777 324 G HN 0.315 nan 8.290 nan 0.000 0.539 325 L N -0.430 120.885 121.223 0.153 0.000 2.109 325 L HA 0.074 4.709 4.340 0.491 0.000 0.207 325 L C 2.641 179.624 176.870 0.188 0.000 1.086 325 L CA 0.208 55.150 54.840 0.171 0.000 0.760 325 L CB -0.367 41.760 42.059 0.113 0.000 0.910 325 L HN 0.204 nan 8.230 nan 0.000 0.437 326 L N 0.540 121.839 121.223 0.126 0.000 2.017 326 L HA -0.124 4.511 4.340 0.491 0.000 0.208 326 L C 2.660 179.574 176.870 0.073 0.000 1.073 326 L CA 2.079 56.970 54.840 0.084 0.000 0.745 326 L CB -0.799 41.294 42.059 0.057 0.000 0.894 326 L HN 0.132 nan 8.230 nan 0.000 0.432 327 A N -0.974 121.894 122.820 0.080 0.000 1.908 327 A HA -0.283 4.332 4.320 0.491 0.000 0.218 327 A C 2.289 179.926 177.584 0.087 0.000 1.181 327 A CA 1.908 53.975 52.037 0.051 0.000 0.627 327 A CB -1.238 17.773 19.000 0.019 0.000 0.818 327 A HN 0.561 nan 8.150 nan 0.000 0.445 328 F N 0.649 120.607 119.950 0.013 0.000 2.216 328 F HA -0.106 4.713 4.527 0.486 0.000 0.300 328 F C 2.089 177.896 175.800 0.011 0.000 1.085 328 F CA 2.050 60.060 58.000 0.017 0.000 1.326 328 F CB -0.146 38.872 39.000 0.029 0.000 1.027 328 F HN 0.243 nan 8.300 nan 0.000 0.497 329 K N 0.538 120.897 120.400 -0.067 0.000 2.007 329 K HA -0.137 4.478 4.320 0.491 0.000 0.206 329 K C 1.474 177.979 176.600 -0.158 0.000 1.047 329 K CA 1.761 57.958 56.287 -0.150 0.000 0.937 329 K CB -0.292 32.206 32.500 -0.004 0.000 0.718 329 K HN 0.346 nan 8.250 nan 0.000 0.438 330 E N 1.290 121.440 120.200 -0.084 0.000 2.463 330 E HA -0.012 4.633 4.350 0.491 0.000 0.191 330 E C -0.849 175.700 176.600 -0.085 0.000 1.083 330 E CA -0.004 56.354 56.400 -0.071 0.000 0.872 330 E CB 0.089 29.766 29.700 -0.038 0.000 0.966 330 E HN 0.184 nan 8.360 nan 0.000 0.491 331 K N 1.566 121.887 120.400 -0.131 0.000 4.814 331 K HA -0.250 4.364 4.320 0.491 0.000 0.295 331 K C -0.542 176.024 176.600 -0.056 0.000 0.828 331 K CA 0.685 56.904 56.287 -0.113 0.000 0.895 331 K CB -1.217 31.210 32.500 -0.121 0.000 1.810 331 K HN 0.376 nan 8.250 nan 0.000 0.418 332 R N -1.109 119.371 120.500 -0.033 0.000 2.692 332 R HA 0.475 5.109 4.340 0.491 0.000 0.269 332 R C -3.293 172.993 176.300 -0.024 0.000 1.030 332 R CA -2.258 53.826 56.100 -0.027 0.000 0.882 332 R CB 0.608 30.888 30.300 -0.034 0.000 1.250 332 R HN -0.179 nan 8.270 nan 0.000 0.465 333 P HA 0.165 nan 4.420 nan 0.000 0.267 333 P C -2.398 174.832 177.300 -0.116 0.000 1.205 333 P CA -0.824 62.245 63.100 -0.053 0.000 0.765 333 P CB 0.126 31.798 31.700 -0.048 0.000 0.828 334 P HA 0.249 nan 4.420 nan 0.000 0.275 334 P C -0.396 176.590 177.300 -0.523 0.000 1.228 334 P CA -0.040 62.803 63.100 -0.428 0.000 0.786 334 P CB 0.667 31.973 31.700 -0.657 0.000 0.927 335 R N 3.016 123.223 120.500 -0.489 0.000 2.415 335 R HA 0.295 4.930 4.340 0.491 0.000 0.292 335 R C -0.626 175.530 176.300 -0.240 0.000 1.295 335 R CA -0.558 55.362 56.100 -0.301 0.000 1.137 335 R CB 0.038 30.256 30.300 -0.136 0.000 1.135 335 R HN 0.580 nan 8.270 nan 0.000 0.560 336 Y N 0.972 121.279 120.300 0.012 0.000 2.301 336 Y HA 0.125 4.675 4.550 0.001 0.000 0.328 336 Y C 1.364 177.268 175.900 0.007 0.000 1.242 336 Y CA -0.398 57.706 58.100 0.007 0.000 1.323 336 Y CB 1.183 39.644 38.460 0.003 0.000 1.266 336 Y HN 0.119 nan 8.280 nan 0.000 0.527 337 K N 0.345 120.856 120.400 0.185 0.000 2.402 337 K HA 0.257 4.872 4.320 0.491 0.000 0.204 337 K C 0.442 177.085 176.600 0.072 0.000 1.056 337 K CA 0.406 56.752 56.287 0.098 0.000 1.069 337 K CB 1.092 33.633 32.500 0.067 0.000 0.888 337 K HN 0.892 nan 8.250 nan 0.000 0.546 338 G N 1.503 110.342 108.800 0.066 0.000 2.248 338 G HA2 -0.237 4.018 3.960 0.491 0.000 0.252 338 G HA3 -0.237 4.018 3.960 0.491 0.000 0.252 338 G C -0.505 174.398 174.900 0.005 0.000 1.085 338 G CA 0.190 45.301 45.100 0.019 0.000 0.845 338 G HN 0.270 nan 8.290 nan 0.000 0.494 339 E N 0.000 120.202 120.200 0.004 0.000 2.725 339 E HA 0.000 4.645 4.350 0.491 0.000 0.291 339 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 339 E CB 0.000 29.707 29.700 0.013 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440