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 2ptg_1_A DATA FIRST_RESID 93 DATA SEQUENCE PLPVDLRGKT AFVAGVADSN GYGWAICKLL RAAGARVLVG TWPPVYSIFK DATA SEQUENCE KXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXVFDKIYP LDAVFDTPQD DATA SEQUENCE VPPEVSSNXX YAGVGGFTIS EVAEAVRADV GQIDILVHSL ANGPEVTKPL DATA SEQUENCE LQTSRKGYLA AVSSSSYSFV SLLQHFLPLM KEGGSALALS YIXXXXXXXX DATA SEQUENCE XXXXXXXXXX ALESDCRTLA FEAGRARAVR VNCISAGPLX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX KELESDDVGR AALFLLSPLA RAVTGATLYV DATA SEQUENCE DNGLHAM 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 93 P HA 0.000 nan 4.420 nan 0.000 0.216 93 P C 0.000 177.323 177.300 0.039 0.000 1.155 93 P CA 0.000 63.114 63.100 0.023 0.000 0.800 93 P CB 0.000 31.709 31.700 0.015 0.000 0.726 94 L N 3.325 124.574 121.223 0.043 0.000 2.679 94 L HA 0.384 4.724 4.340 0.000 0.000 0.238 94 L C -2.327 174.581 176.870 0.064 0.000 1.330 94 L CA -1.195 53.689 54.840 0.074 0.000 0.935 94 L CB 1.173 43.277 42.059 0.076 0.000 1.243 94 L HN 0.110 nan 8.230 nan 0.000 0.484 95 P HA 0.130 nan 4.420 nan 0.000 0.276 95 P C -0.547 176.773 177.300 0.033 0.000 1.243 95 P CA -0.004 63.116 63.100 0.034 0.000 0.768 95 P CB 1.739 33.454 31.700 0.025 0.000 0.856 96 V N -0.228 119.702 119.914 0.026 0.000 2.385 96 V HA 0.417 4.537 4.120 0.000 0.000 0.277 96 V C -0.772 175.326 176.094 0.007 0.000 1.012 96 V CA -0.768 61.542 62.300 0.017 0.000 0.832 96 V CB 1.156 32.994 31.823 0.025 0.000 1.028 96 V HN 0.394 nan 8.190 nan 0.000 0.436 97 D N 3.913 124.314 120.400 0.002 0.000 2.441 97 D HA 0.587 5.227 4.640 0.000 0.000 0.231 97 D C 0.158 176.455 176.300 -0.004 0.000 1.073 97 D CA -0.373 53.627 54.000 -0.000 0.000 0.850 97 D CB 1.947 42.747 40.800 0.001 0.000 1.062 97 D HN 0.413 nan 8.370 nan 0.000 0.524 98 L N 3.619 124.839 121.223 -0.005 0.000 2.693 98 L HA 0.343 4.683 4.340 0.000 0.000 0.235 98 L C 2.040 178.908 176.870 -0.002 0.000 1.127 98 L CA 0.090 54.926 54.840 -0.006 0.000 0.914 98 L CB -0.331 41.722 42.059 -0.009 0.000 1.193 98 L HN 0.418 nan 8.230 nan 0.000 0.502 99 R N -0.010 120.489 120.500 -0.002 0.000 2.196 99 R HA -0.267 4.074 4.340 0.000 0.000 0.244 99 R C 1.972 178.274 176.300 0.004 0.000 1.121 99 R CA 1.977 58.078 56.100 0.001 0.000 0.930 99 R CB -1.077 29.223 30.300 0.000 0.000 0.890 99 R HN 0.477 nan 8.270 nan 0.000 0.435 100 G N 1.691 110.493 108.800 0.004 0.000 2.509 100 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 100 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 100 G C 0.151 175.058 174.900 0.011 0.000 1.124 100 G CA 0.280 45.385 45.100 0.007 0.000 0.776 100 G HN 0.191 nan 8.290 nan 0.000 0.547 101 K N 0.825 121.231 120.400 0.010 0.000 2.098 101 K HA 0.448 4.768 4.320 0.000 0.000 0.257 101 K C -0.227 176.386 176.600 0.022 0.000 0.999 101 K CA -0.272 56.023 56.287 0.014 0.000 0.924 101 K CB 1.118 33.622 32.500 0.007 0.000 1.028 101 K HN 0.137 nan 8.250 nan 0.000 0.466 102 T N -2.809 111.765 114.554 0.034 0.000 2.893 102 T HA 0.740 5.090 4.350 0.000 0.000 0.291 102 T C -0.882 173.853 174.700 0.058 0.000 1.028 102 T CA -0.954 61.176 62.100 0.051 0.000 0.995 102 T CB 1.891 70.801 68.868 0.071 0.000 1.051 102 T HN 0.644 nan 8.240 nan 0.000 0.470 103 A N 1.945 124.803 122.820 0.062 0.000 2.435 103 A HA 0.811 5.131 4.320 0.000 0.000 0.304 103 A C -1.549 176.089 177.584 0.090 0.000 1.064 103 A CA -0.861 51.209 52.037 0.056 0.000 0.727 103 A CB 1.469 20.472 19.000 0.004 0.000 1.284 103 A HN 0.917 nan 8.150 nan 0.000 0.415 104 F N 2.193 122.087 119.950 -0.092 0.000 2.467 104 F HA 0.634 5.161 4.527 0.000 0.000 0.336 104 F C -0.880 174.804 175.800 -0.193 0.000 1.123 104 F CA -0.703 57.200 58.000 -0.160 0.000 0.964 104 F CB 1.903 40.709 39.000 -0.323 0.000 1.136 104 F HN 0.307 nan 8.300 nan 0.000 0.447 105 V N 6.204 125.641 119.914 -0.795 0.000 2.376 105 V HA 0.695 4.815 4.120 0.000 0.000 0.287 105 V C -0.138 175.556 176.094 -0.668 0.000 1.015 105 V CA -0.765 61.223 62.300 -0.520 0.000 0.834 105 V CB 1.051 32.705 31.823 -0.281 0.000 1.001 105 V HN 0.979 nan 8.190 nan 0.000 0.428 106 A N 3.338 125.878 122.820 -0.468 0.000 2.301 106 A HA 0.778 5.099 4.320 0.000 0.000 0.312 106 A C 0.906 178.436 177.584 -0.091 0.000 1.182 106 A CA 0.181 52.012 52.037 -0.344 0.000 0.826 106 A CB 0.773 19.519 19.000 -0.422 0.000 1.134 106 A HN 2.143 nan 8.150 nan 0.000 0.501 107 G N 0.737 109.550 108.800 0.022 0.000 2.600 107 G HA2 0.018 3.978 3.960 0.000 0.000 0.251 107 G HA3 0.018 3.978 3.960 0.000 0.000 0.251 107 G C -0.415 174.595 174.900 0.184 0.000 1.142 107 G CA -0.091 45.107 45.100 0.162 0.000 0.994 107 G HN 1.396 nan 8.290 nan 0.000 0.511 108 V N 0.675 120.705 119.914 0.193 0.000 2.275 108 V HA 0.646 4.766 4.120 0.000 0.000 0.272 108 V C 1.119 177.404 176.094 0.319 0.000 1.028 108 V CA 0.432 62.901 62.300 0.281 0.000 0.810 108 V CB 0.473 32.489 31.823 0.322 0.000 1.043 108 V HN 0.921 nan 8.190 nan 0.000 0.453 109 A N 4.246 127.216 122.820 0.250 0.000 1.878 109 A HA 0.166 4.486 4.320 0.000 0.000 0.215 109 A C 0.968 178.623 177.584 0.118 0.000 1.310 109 A CA 0.886 53.037 52.037 0.190 0.000 0.612 109 A CB -0.066 19.001 19.000 0.111 0.000 0.989 109 A HN 0.717 nan 8.150 nan 0.000 0.472 110 D N -1.796 118.643 120.400 0.065 0.000 2.569 110 D HA 0.359 4.999 4.640 0.000 0.000 0.266 110 D C 0.697 176.925 176.300 -0.120 0.000 1.164 110 D CA 0.272 54.242 54.000 -0.051 0.000 1.071 110 D CB 1.200 41.964 40.800 -0.059 0.000 1.183 110 D HN 0.089 nan 8.370 nan 0.000 0.613 111 S N -0.495 115.046 115.700 -0.265 0.000 2.345 111 S HA -0.118 4.352 4.470 0.000 0.000 0.219 111 S C 1.096 175.595 174.600 -0.168 0.000 1.031 111 S CA 0.817 58.761 58.200 -0.428 0.000 0.984 111 S CB -0.496 62.475 63.200 -0.381 0.000 0.874 111 S HN 0.512 nan 8.310 nan 0.000 0.451 112 N N 1.696 120.324 118.700 -0.119 0.000 2.652 112 N HA 0.306 5.046 4.740 0.000 0.000 0.259 112 N C -0.031 175.380 175.510 -0.165 0.000 1.240 112 N CA -0.100 52.889 53.050 -0.102 0.000 0.951 112 N CB 0.210 38.634 38.487 -0.105 0.000 1.281 112 N HN 0.367 nan 8.380 nan 0.000 0.507 113 G N -1.480 107.262 108.800 -0.097 0.000 2.471 113 G HA2 0.243 4.204 3.960 0.000 0.000 0.332 113 G HA3 0.243 4.204 3.960 0.000 0.000 0.332 113 G C 0.032 174.817 174.900 -0.192 0.000 1.176 113 G CA -0.414 44.574 45.100 -0.188 0.000 0.949 113 G HN 0.170 nan 8.290 nan 0.000 0.488 114 Y N 0.764 120.945 120.300 -0.199 0.000 2.263 114 Y HA 0.008 4.558 4.550 0.000 0.000 0.292 114 Y C 2.831 178.699 175.900 -0.054 0.000 1.130 114 Y CA 1.374 59.369 58.100 -0.176 0.000 1.179 114 Y CB -0.418 37.825 38.460 -0.363 0.000 0.998 114 Y HN 0.562 nan 8.280 nan 0.000 0.532 115 G N -0.208 108.682 108.800 0.149 0.000 2.421 115 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 115 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 115 G C 1.631 176.616 174.900 0.141 0.000 1.171 115 G CA 0.672 45.858 45.100 0.144 0.000 0.775 115 G HN 0.553 nan 8.290 nan 0.000 0.543 116 W N 1.812 123.142 121.300 0.050 0.000 2.338 116 W HA -0.117 4.544 4.660 0.000 0.000 0.304 116 W C 2.652 179.198 176.519 0.045 0.000 1.212 116 W CA 1.941 59.327 57.345 0.068 0.000 1.264 116 W CB -0.351 29.153 29.460 0.074 0.000 1.142 116 W HN 0.340 nan 8.180 nan 0.000 0.512 117 A N 1.126 124.023 122.820 0.129 0.000 1.859 117 A HA -0.266 4.054 4.320 0.000 0.000 0.217 117 A C 2.019 179.570 177.584 -0.055 0.000 1.198 117 A CA 2.435 54.499 52.037 0.044 0.000 0.629 117 A CB -1.338 17.713 19.000 0.085 0.000 0.830 117 A HN 0.334 nan 8.150 nan 0.000 0.446 118 I N -0.516 120.036 120.570 -0.029 0.000 2.248 118 I HA -0.368 3.802 4.170 0.000 0.000 0.248 118 I C 2.555 178.599 176.117 -0.123 0.000 1.107 118 I CA 1.256 62.524 61.300 -0.053 0.000 1.373 118 I CB -0.595 37.389 38.000 -0.027 0.000 1.055 118 I HN 0.423 nan 8.210 nan 0.000 0.418 119 C N 0.909 120.080 119.300 -0.214 0.000 2.413 119 C HA -0.179 4.282 4.460 0.000 0.000 0.276 119 C C 2.788 177.606 174.990 -0.287 0.000 1.248 119 C CA 1.021 59.864 59.018 -0.293 0.000 1.742 119 C CB -0.944 26.493 27.740 -0.504 0.000 2.017 119 C HN 0.454 nan 8.230 nan 0.000 0.481 120 K N 0.289 120.493 120.400 -0.326 0.000 1.984 120 K HA -0.082 4.238 4.320 0.000 0.000 0.209 120 K C 1.955 178.485 176.600 -0.117 0.000 1.046 120 K CA 1.030 57.188 56.287 -0.216 0.000 0.934 120 K CB -0.349 32.054 32.500 -0.162 0.000 0.717 120 K HN 0.263 nan 8.250 nan 0.000 0.438 121 L N 1.151 122.322 121.223 -0.085 0.000 2.081 121 L HA -0.208 4.132 4.340 0.000 0.000 0.212 121 L C 2.287 179.131 176.870 -0.044 0.000 1.080 121 L CA 1.725 56.538 54.840 -0.045 0.000 0.754 121 L CB -1.118 40.927 42.059 -0.023 0.000 0.893 121 L HN 0.248 nan 8.230 nan 0.000 0.433 122 L N -1.098 120.088 121.223 -0.062 0.000 2.095 122 L HA -0.148 4.192 4.340 0.000 0.000 0.204 122 L C 2.745 179.585 176.870 -0.050 0.000 1.080 122 L CA 0.630 55.440 54.840 -0.050 0.000 0.759 122 L CB -0.447 41.578 42.059 -0.056 0.000 0.914 122 L HN 0.160 nan 8.230 nan 0.000 0.439 123 R N 0.888 121.343 120.500 -0.075 0.000 2.096 123 R HA -0.113 4.227 4.340 0.000 0.000 0.235 123 R C 2.137 178.406 176.300 -0.052 0.000 1.127 123 R CA 1.692 57.750 56.100 -0.070 0.000 0.968 123 R CB -0.626 29.608 30.300 -0.109 0.000 0.861 123 R HN 0.313 nan 8.270 nan 0.000 0.440 124 A N 0.225 123.014 122.820 -0.051 0.000 1.898 124 A HA 0.051 4.371 4.320 0.000 0.000 0.216 124 A C 2.203 179.774 177.584 -0.022 0.000 1.181 124 A CA 1.477 53.493 52.037 -0.034 0.000 0.620 124 A CB -0.951 18.032 19.000 -0.029 0.000 0.819 124 A HN 0.439 nan 8.150 nan 0.000 0.442 125 A N -1.814 120.994 122.820 -0.020 0.000 2.248 125 A HA 0.369 4.689 4.320 0.000 0.000 0.210 125 A C 1.859 179.437 177.584 -0.011 0.000 1.174 125 A CA 1.377 53.408 52.037 -0.011 0.000 0.750 125 A CB -1.080 17.915 19.000 -0.008 0.000 0.780 125 A HN 1.904 nan 8.150 nan 0.000 0.478 126 G N -2.060 106.731 108.800 -0.015 0.000 2.234 126 G HA2 0.063 4.023 3.960 0.000 0.000 0.235 126 G HA3 0.063 4.023 3.960 0.000 0.000 0.235 126 G C 0.648 175.543 174.900 -0.009 0.000 0.997 126 G CA 0.327 45.420 45.100 -0.011 0.000 0.623 126 G HN 1.651 nan 8.290 nan 0.000 0.514 127 A N 0.390 123.204 122.820 -0.010 0.000 2.475 127 A HA 0.560 4.880 4.320 0.000 0.000 0.239 127 A C 0.863 178.448 177.584 0.002 0.000 1.087 127 A CA 0.924 52.960 52.037 -0.003 0.000 0.779 127 A CB 0.179 19.175 19.000 -0.006 0.000 1.036 127 A HN 0.795 nan 8.150 nan 0.000 0.506 128 R N 0.665 121.176 120.500 0.018 0.000 2.297 128 R HA 0.491 4.832 4.340 0.000 0.000 0.308 128 R C -1.585 174.742 176.300 0.045 0.000 1.029 128 R CA -0.260 55.861 56.100 0.035 0.000 0.929 128 R CB 0.647 30.977 30.300 0.050 0.000 1.046 128 R HN 0.449 nan 8.270 nan 0.000 0.461 129 V N 6.974 126.919 119.914 0.052 0.000 2.378 129 V HA 0.341 4.462 4.120 0.000 0.000 0.288 129 V C -0.072 176.084 176.094 0.104 0.000 1.016 129 V CA -0.721 61.609 62.300 0.050 0.000 0.840 129 V CB 1.519 33.343 31.823 0.002 0.000 0.994 129 V HN 0.657 nan 8.190 nan 0.000 0.431 130 L N 5.448 126.736 121.223 0.108 0.000 2.309 130 L HA 0.712 5.052 4.340 0.000 0.000 0.282 130 L C -0.572 176.231 176.870 -0.112 0.000 1.036 130 L CA -0.733 54.231 54.840 0.207 0.000 0.806 130 L CB 1.896 44.256 42.059 0.500 0.000 1.220 130 L HN 0.335 nan 8.230 nan 0.000 0.429 131 V N 1.323 121.146 119.914 -0.152 0.000 2.604 131 V HA 0.612 4.732 4.120 0.000 0.000 0.305 131 V C 0.317 176.268 176.094 -0.239 0.000 1.043 131 V CA -0.568 61.482 62.300 -0.416 0.000 0.888 131 V CB 1.935 33.467 31.823 -0.485 0.000 0.995 131 V HN 0.871 nan 8.190 nan 0.000 0.429 132 G N 2.109 110.651 108.800 -0.429 0.000 2.415 132 G HA2 0.604 4.564 3.960 0.000 0.000 0.317 132 G HA3 0.604 4.564 3.960 0.000 0.000 0.317 132 G C -0.376 174.562 174.900 0.064 0.000 1.152 132 G CA -0.252 44.853 45.100 0.009 0.000 0.956 132 G HN 0.612 nan 8.290 nan 0.000 0.458 133 T N 1.654 116.318 114.554 0.184 0.000 2.885 133 T HA 0.272 4.622 4.350 0.000 0.000 0.285 133 T C -0.549 174.332 174.700 0.302 0.000 1.019 133 T CA -0.535 61.729 62.100 0.273 0.000 1.010 133 T CB 1.615 70.714 68.868 0.385 0.000 1.022 133 T HN 0.541 nan 8.240 nan 0.000 0.466 134 W N 6.062 127.433 121.300 0.119 0.000 2.476 134 W HA 0.081 4.741 4.660 0.000 0.000 0.338 134 W C -1.645 174.882 176.519 0.012 0.000 1.328 134 W CA -1.507 55.875 57.345 0.062 0.000 1.300 134 W CB 0.090 29.596 29.460 0.078 0.000 1.252 134 W HN 0.501 nan 8.180 nan 0.000 0.568 135 P HA -0.312 nan 4.420 nan 0.000 0.221 135 P C -1.180 175.829 177.300 -0.485 0.000 1.160 135 P CA 3.400 66.127 63.100 -0.622 0.000 0.933 135 P CB -1.144 29.739 31.700 -1.362 0.000 0.793 136 P HA -0.168 nan 4.420 nan 0.000 0.213 136 P C 2.004 179.183 177.300 -0.202 0.000 1.176 136 P CA 1.324 64.092 63.100 -0.555 0.000 0.919 136 P CB -0.741 30.349 31.700 -1.017 0.000 0.791 137 V N -1.523 118.354 119.914 -0.062 0.000 2.828 137 V HA -0.254 3.867 4.120 0.000 0.000 0.260 137 V C 2.095 178.223 176.094 0.056 0.000 1.101 137 V CA 1.516 63.824 62.300 0.013 0.000 1.123 137 V CB -1.429 30.474 31.823 0.133 0.000 0.704 137 V HN 0.085 nan 8.190 nan 0.000 0.493 138 Y N 1.009 121.324 120.300 0.025 0.000 2.200 138 Y HA -0.143 4.408 4.550 0.000 0.000 0.290 138 Y C 2.646 178.615 175.900 0.116 0.000 1.137 138 Y CA 2.165 60.343 58.100 0.130 0.000 1.163 138 Y CB -0.337 38.144 38.460 0.035 0.000 0.988 138 Y HN 0.331 nan 8.280 nan 0.000 0.518 139 S N 0.787 116.457 115.700 -0.050 0.000 2.368 139 S HA -0.122 4.348 4.470 0.000 0.000 0.224 139 S C 1.698 176.233 174.600 -0.109 0.000 1.029 139 S CA 1.544 59.665 58.200 -0.132 0.000 0.988 139 S CB -0.494 62.696 63.200 -0.018 0.000 0.838 139 S HN 0.510 nan 8.310 nan 0.000 0.462 140 I N 0.080 120.597 120.570 -0.087 0.000 3.456 140 I HA -0.004 4.166 4.170 0.000 0.000 0.291 140 I C 1.238 177.313 176.117 -0.069 0.000 1.307 140 I CA 0.828 62.068 61.300 -0.099 0.000 1.333 140 I CB -0.390 37.520 38.000 -0.150 0.000 1.032 140 I HN 0.256 nan 8.210 nan 0.000 0.506 141 F N 0.568 120.446 119.950 -0.120 0.000 2.537 141 F HA 0.086 4.613 4.527 0.000 0.000 0.275 141 F C 2.355 178.075 175.800 -0.134 0.000 0.947 141 F CA -0.243 57.713 58.000 -0.074 0.000 1.238 141 F CB 0.319 39.293 39.000 -0.043 0.000 1.071 141 F HN -0.201 nan 8.300 nan 0.000 0.749 142 K N 1.475 121.789 120.400 -0.143 0.000 2.519 142 K HA -0.077 4.243 4.320 0.000 0.000 0.196 142 K C -0.219 176.321 176.600 -0.099 0.000 1.041 142 K CA 0.891 57.027 56.287 -0.252 0.000 0.954 142 K CB 0.172 32.304 32.500 -0.614 0.000 0.774 142 K HN 0.238 nan 8.250 nan 0.000 0.480 177 F N 1.498 121.328 119.950 -0.201 0.000 2.492 177 F HA 0.730 5.257 4.527 0.000 0.000 0.327 177 F C 0.856 176.603 175.800 -0.088 0.000 1.079 177 F CA -0.084 57.821 58.000 -0.158 0.000 0.967 177 F CB 1.075 39.966 39.000 -0.182 0.000 1.169 177 F HN 0.208 nan 8.300 nan 0.000 0.472 178 D N 0.973 121.503 120.400 0.216 0.000 2.348 178 D HA 0.003 4.643 4.640 0.000 0.000 0.211 178 D C -0.242 176.174 176.300 0.195 0.000 0.998 178 D CA 0.765 54.854 54.000 0.148 0.000 0.873 178 D CB 0.305 41.163 40.800 0.096 0.000 0.925 178 D HN 0.564 nan 8.370 nan 0.000 0.524 179 K N 0.141 120.700 120.400 0.264 0.000 2.610 179 K HA 0.349 4.669 4.320 0.000 0.000 0.267 179 K C -2.084 174.475 176.600 -0.068 0.000 0.943 179 K CA -0.703 55.644 56.287 0.101 0.000 0.862 179 K CB 1.169 33.722 32.500 0.089 0.000 1.376 179 K HN -0.029 nan 8.250 nan 0.000 0.412 180 I N 3.543 123.952 120.570 -0.268 0.000 2.647 180 I HA 0.650 4.820 4.170 0.000 0.000 0.295 180 I C -1.593 174.416 176.117 -0.180 0.000 1.078 180 I CA -0.825 60.300 61.300 -0.292 0.000 1.048 180 I CB 1.227 38.893 38.000 -0.558 0.000 1.239 180 I HN 0.718 nan 8.210 nan 0.000 0.421 181 Y N 5.924 126.314 120.300 0.151 0.000 2.545 181 Y HA 0.598 5.148 4.550 0.000 0.000 0.348 181 Y C -2.485 173.334 175.900 -0.136 0.000 1.002 181 Y CA -2.781 55.358 58.100 0.065 0.000 1.039 181 Y CB 1.485 40.031 38.460 0.143 0.000 1.271 181 Y HN 0.337 nan 8.280 nan 0.000 0.467 182 P HA 0.369 nan 4.420 nan 0.000 0.279 182 P C -1.236 176.057 177.300 -0.010 0.000 1.239 182 P CA -0.214 62.603 63.100 -0.472 0.000 0.789 182 P CB 2.046 33.218 31.700 -0.880 0.000 0.933 183 L N 2.288 123.573 121.223 0.104 0.000 2.614 183 L HA 0.448 4.788 4.340 0.000 0.000 0.264 183 L C -1.644 175.404 176.870 0.295 0.000 0.940 183 L CA -0.140 54.841 54.840 0.235 0.000 0.903 183 L CB 1.969 44.186 42.059 0.263 0.000 1.306 183 L HN 0.191 nan 8.230 nan 0.000 0.410 184 D N 4.201 124.853 120.400 0.421 0.000 2.479 184 D HA 0.412 5.052 4.640 0.000 0.000 0.247 184 D C 0.886 177.410 176.300 0.373 0.000 1.119 184 D CA 0.301 54.589 54.000 0.479 0.000 0.922 184 D CB 1.960 43.192 40.800 0.720 0.000 1.014 184 D HN 0.800 nan 8.370 nan 0.000 0.510 185 A N 2.878 125.855 122.820 0.261 0.000 2.272 185 A HA -0.105 4.215 4.320 0.000 0.000 0.213 185 A C 1.848 179.521 177.584 0.149 0.000 1.183 185 A CA 0.645 52.807 52.037 0.207 0.000 0.719 185 A CB 0.023 19.170 19.000 0.245 0.000 0.771 185 A HN 0.438 nan 8.150 nan 0.000 0.484 186 V N -1.225 118.705 119.914 0.027 0.000 3.608 186 V HA 0.202 4.323 4.120 0.000 0.000 0.269 186 V C -0.384 175.582 176.094 -0.214 0.000 1.245 186 V CA 0.366 62.584 62.300 -0.136 0.000 1.138 186 V CB -0.568 31.076 31.823 -0.300 0.000 0.841 186 V HN 0.377 nan 8.190 nan 0.000 0.451 187 F N 0.249 120.319 119.950 0.200 0.000 2.458 187 F HA 0.485 5.012 4.527 0.000 0.000 0.336 187 F C 1.065 176.901 175.800 0.060 0.000 1.114 187 F CA -1.357 56.733 58.000 0.150 0.000 0.987 187 F CB 1.395 40.520 39.000 0.208 0.000 1.130 187 F HN -0.018 nan 8.300 nan 0.000 0.458 188 D N 0.342 120.869 120.400 0.211 0.000 2.262 188 D HA 0.041 4.681 4.640 0.000 0.000 0.212 188 D C 0.659 176.942 176.300 -0.029 0.000 0.964 188 D CA 1.141 55.154 54.000 0.021 0.000 0.875 188 D CB 0.477 41.315 40.800 0.062 0.000 0.996 188 D HN 0.576 nan 8.370 nan 0.000 0.497 189 T N -3.199 111.368 114.554 0.022 0.000 2.843 189 T HA 0.309 4.659 4.350 0.000 0.000 0.302 189 T C -2.547 172.102 174.700 -0.085 0.000 1.232 189 T CA -1.557 60.520 62.100 -0.039 0.000 1.009 189 T CB 2.291 71.154 68.868 -0.008 0.000 1.254 189 T HN -0.398 nan 8.240 nan 0.000 0.504 190 P HA -0.216 nan 4.420 nan 0.000 0.217 190 P C 1.769 178.985 177.300 -0.140 0.000 1.148 190 P CA 1.331 64.313 63.100 -0.198 0.000 0.834 190 P CB 0.003 31.605 31.700 -0.163 0.000 0.783 191 Q N -0.978 118.778 119.800 -0.073 0.000 2.364 191 Q HA -0.128 4.212 4.340 0.000 0.000 0.207 191 Q C 0.714 176.705 176.000 -0.016 0.000 0.970 191 Q CA 1.272 57.052 55.803 -0.039 0.000 0.888 191 Q CB -0.858 27.872 28.738 -0.013 0.000 0.951 191 Q HN 0.374 nan 8.270 nan 0.000 0.469 192 D N 1.105 121.505 120.400 0.000 0.000 2.333 192 D HA 0.059 4.699 4.640 0.000 0.000 0.208 192 D C 0.223 176.523 176.300 -0.000 0.000 0.984 192 D CA 0.103 54.163 54.000 0.099 0.000 0.873 192 D CB 0.582 41.539 40.800 0.263 0.000 0.935 192 D HN 0.026 nan 8.370 nan 0.000 0.521 193 V N 4.920 124.661 119.914 -0.288 0.000 2.405 193 V HA 0.129 4.250 4.120 0.000 0.000 0.264 193 V C -1.899 174.066 176.094 -0.216 0.000 1.048 193 V CA -1.344 60.608 62.300 -0.581 0.000 0.966 193 V CB 0.622 32.099 31.823 -0.576 0.000 1.015 193 V HN -0.004 nan 8.190 nan 0.000 0.477 194 P HA 0.113 nan 4.420 nan 0.000 0.265 194 P C -1.892 175.390 177.300 -0.029 0.000 1.193 194 P CA -1.304 61.786 63.100 -0.016 0.000 0.765 194 P CB 0.572 32.301 31.700 0.049 0.000 0.823 195 P HA -0.247 nan 4.420 nan 0.000 0.218 195 P C 1.280 178.574 177.300 -0.011 0.000 1.150 195 P CA 1.760 64.854 63.100 -0.011 0.000 0.841 195 P CB 0.059 31.756 31.700 -0.005 0.000 0.784 196 E N 0.189 120.380 120.200 -0.014 0.000 2.016 196 E HA -0.075 4.276 4.350 0.000 0.000 0.190 196 E C 2.208 178.769 176.600 -0.065 0.000 0.985 196 E CA 0.918 57.302 56.400 -0.026 0.000 0.802 196 E CB -1.621 28.068 29.700 -0.018 0.000 0.762 196 E HN 0.078 nan 8.360 nan 0.000 0.448 197 V N 2.087 121.949 119.914 -0.086 0.000 2.380 197 V HA -0.281 3.840 4.120 0.000 0.000 0.251 197 V C 2.786 178.789 176.094 -0.152 0.000 1.063 197 V CA 1.932 64.101 62.300 -0.218 0.000 1.055 197 V CB -0.789 30.960 31.823 -0.123 0.000 0.657 197 V HN 0.350 nan 8.190 nan 0.000 0.455 198 S N 0.818 116.519 115.700 0.003 0.000 2.426 198 S HA -0.163 4.307 4.470 0.000 0.000 0.220 198 S C 1.337 176.012 174.600 0.125 0.000 1.040 198 S CA 1.672 59.947 58.200 0.125 0.000 1.094 198 S CB -0.473 62.753 63.200 0.044 0.000 1.072 198 S HN 0.776 nan 8.310 nan 0.000 0.415 199 S N 2.334 118.066 115.700 0.053 0.000 2.423 199 S HA 0.522 4.992 4.470 0.000 0.000 0.302 199 S C -0.247 174.362 174.600 0.015 0.000 1.143 199 S CA -0.667 57.561 58.200 0.047 0.000 1.080 199 S CB 0.060 63.275 63.200 0.026 0.000 1.081 199 S HN 0.565 nan 8.310 nan 0.000 0.522 204 A N 1.182 124.074 122.820 0.121 0.000 2.488 204 A HA 0.474 4.794 4.320 0.000 0.000 0.249 204 A C 1.370 179.000 177.584 0.078 0.000 1.083 204 A CA 0.654 52.747 52.037 0.094 0.000 0.768 204 A CB -0.633 18.405 19.000 0.062 0.000 1.017 204 A HN 1.178 nan 8.150 nan 0.000 0.496 205 G N 1.268 110.116 108.800 0.081 0.000 2.290 205 G HA2 0.002 3.962 3.960 0.000 0.000 0.270 205 G HA3 0.002 3.962 3.960 0.000 0.000 0.270 205 G C 0.503 175.452 174.900 0.083 0.000 0.891 205 G CA 0.961 46.103 45.100 0.071 0.000 1.321 205 G HN 2.207 nan 8.290 nan 0.000 0.425 206 V N -1.238 118.731 119.914 0.091 0.000 3.473 206 V HA 0.756 4.877 4.120 0.000 0.000 0.253 206 V C 1.379 177.505 176.094 0.053 0.000 1.340 206 V CA 0.714 63.066 62.300 0.088 0.000 1.103 206 V CB 0.225 32.061 31.823 0.022 0.000 0.881 206 V HN 2.486 nan 8.190 nan 0.000 0.451 207 G N 0.640 109.476 108.800 0.059 0.000 3.081 207 G HA2 0.386 4.346 3.960 0.000 0.000 0.603 207 G HA3 0.386 4.346 3.960 0.000 0.000 0.603 207 G C 0.451 175.351 174.900 -0.001 0.000 1.106 207 G CA -0.232 44.883 45.100 0.024 0.000 1.001 207 G HN 2.005 nan 8.290 nan 0.000 0.445 208 G N 1.280 110.046 108.800 -0.056 0.000 2.741 208 G HA2 0.169 4.130 3.960 0.000 0.000 0.344 208 G HA3 0.169 4.130 3.960 0.000 0.000 0.344 208 G C 0.672 175.499 174.900 -0.122 0.000 0.107 208 G CA 0.827 45.818 45.100 -0.181 0.000 1.228 208 G HN 2.167 nan 8.290 nan 0.000 0.544 209 F N 0.614 120.527 119.950 -0.063 0.000 2.678 209 F HA 0.339 4.866 4.527 0.000 0.000 0.305 209 F C 1.427 177.257 175.800 0.048 0.000 1.090 209 F CA -0.260 57.710 58.000 -0.050 0.000 1.272 209 F CB -0.708 38.213 39.000 -0.132 0.000 1.060 209 F HN 0.536 nan 8.300 nan 0.000 0.576 210 T N -1.194 113.253 114.554 -0.178 0.000 2.860 210 T HA 0.273 4.623 4.350 0.000 0.000 0.299 210 T C 1.371 176.064 174.700 -0.011 0.000 1.045 210 T CA -0.439 61.654 62.100 -0.011 0.000 1.071 210 T CB 1.239 70.041 68.868 -0.110 0.000 0.985 210 T HN 0.276 nan 8.240 nan 0.000 0.537 211 I N 1.388 121.947 120.570 -0.019 0.000 2.208 211 I HA -0.231 3.939 4.170 0.000 0.000 0.245 211 I C 2.969 178.951 176.117 -0.224 0.000 1.097 211 I CA 1.831 63.071 61.300 -0.100 0.000 1.363 211 I CB -0.625 37.258 38.000 -0.195 0.000 1.051 211 I HN 0.902 nan 8.210 nan 0.000 0.413 212 S N 0.436 115.974 115.700 -0.271 0.000 2.368 212 S HA -0.191 4.279 4.470 0.000 0.000 0.224 212 S C 1.776 176.291 174.600 -0.141 0.000 1.029 212 S CA 1.110 59.229 58.200 -0.135 0.000 0.988 212 S CB -0.510 62.682 63.200 -0.014 0.000 0.838 212 S HN 0.504 nan 8.310 nan 0.000 0.462 213 E N 0.732 120.851 120.200 -0.135 0.000 2.072 213 E HA -0.054 4.296 4.350 0.000 0.000 0.191 213 E C 2.283 178.799 176.600 -0.139 0.000 0.985 213 E CA 1.109 57.433 56.400 -0.127 0.000 0.801 213 E CB -0.393 29.230 29.700 -0.128 0.000 0.750 213 E HN 0.411 nan 8.360 nan 0.000 0.452 214 V N 1.076 120.909 119.914 -0.135 0.000 2.358 214 V HA -0.195 3.925 4.120 0.000 0.000 0.246 214 V C 2.139 177.998 176.094 -0.392 0.000 1.047 214 V CA 2.034 64.230 62.300 -0.173 0.000 1.035 214 V CB -0.286 31.505 31.823 -0.054 0.000 0.658 214 V HN 0.295 nan 8.190 nan 0.000 0.452 215 A N -0.543 121.968 122.820 -0.515 0.000 1.972 215 A HA -0.176 4.144 4.320 0.000 0.000 0.219 215 A C 2.118 179.357 177.584 -0.575 0.000 1.169 215 A CA 1.730 53.188 52.037 -0.965 0.000 0.635 215 A CB -0.527 17.799 19.000 -1.124 0.000 0.810 215 A HN 0.640 nan 8.150 nan 0.000 0.446 216 E N 0.001 119.995 120.200 -0.343 0.000 2.051 216 E HA -0.140 4.210 4.350 0.000 0.000 0.192 216 E C 2.430 178.924 176.600 -0.177 0.000 0.991 216 E CA 1.245 57.513 56.400 -0.220 0.000 0.799 216 E CB -0.680 28.935 29.700 -0.142 0.000 0.748 216 E HN 0.561 nan 8.360 nan 0.000 0.449 217 A N 1.199 123.928 122.820 -0.152 0.000 1.908 217 A HA -0.175 4.145 4.320 0.000 0.000 0.218 217 A C 2.643 180.190 177.584 -0.060 0.000 1.181 217 A CA 1.784 53.799 52.037 -0.036 0.000 0.627 217 A CB -0.808 18.246 19.000 0.090 0.000 0.818 217 A HN 0.141 nan 8.150 nan 0.000 0.445 218 V N 0.116 119.856 119.914 -0.291 0.000 2.343 218 V HA -0.266 3.854 4.120 0.000 0.000 0.247 218 V C 2.658 178.684 176.094 -0.114 0.000 1.051 218 V CA 2.292 64.442 62.300 -0.250 0.000 1.036 218 V CB -0.856 30.728 31.823 -0.397 0.000 0.654 218 V HN 0.693 nan 8.190 nan 0.000 0.451 219 R N 0.390 120.786 120.500 -0.174 0.000 2.073 219 R HA -0.171 4.169 4.340 0.000 0.000 0.234 219 R C 2.287 178.552 176.300 -0.058 0.000 1.134 219 R CA 1.784 57.811 56.100 -0.121 0.000 0.952 219 R CB -0.442 29.762 30.300 -0.159 0.000 0.850 219 R HN 0.472 nan 8.270 nan 0.000 0.433 220 A N 1.127 123.920 122.820 -0.045 0.000 1.898 220 A HA -0.155 4.165 4.320 0.000 0.000 0.216 220 A C 1.567 179.164 177.584 0.023 0.000 1.181 220 A CA 1.810 53.840 52.037 -0.010 0.000 0.620 220 A CB -0.371 18.627 19.000 -0.002 0.000 0.819 220 A HN 0.421 nan 8.150 nan 0.000 0.442 221 D N -0.911 119.523 120.400 0.056 0.000 2.194 221 D HA -0.041 4.600 4.640 0.000 0.000 0.204 221 D C 1.756 178.104 176.300 0.081 0.000 0.964 221 D CA 1.912 55.970 54.000 0.097 0.000 0.846 221 D CB 0.096 41.016 40.800 0.199 0.000 0.962 221 D HN 0.569 nan 8.370 nan 0.000 0.490 222 V N -5.347 114.603 119.914 0.059 0.000 3.359 222 V HA 0.524 4.644 4.120 0.000 0.000 0.270 222 V C 1.590 177.698 176.094 0.024 0.000 1.583 222 V CA 0.765 63.096 62.300 0.053 0.000 1.019 222 V CB 0.574 32.445 31.823 0.079 0.000 0.831 222 V HN 0.177 nan 8.190 nan 0.000 0.426 223 G N 0.161 108.961 108.800 0.001 0.000 2.435 223 G HA2 -0.336 3.624 3.960 0.000 0.000 0.245 223 G HA3 -0.336 3.624 3.960 0.000 0.000 0.245 223 G C 0.196 175.085 174.900 -0.018 0.000 1.073 223 G CA 0.949 46.040 45.100 -0.016 0.000 0.638 223 G HN 0.921 nan 8.290 nan 0.000 0.521 224 Q N -0.265 119.537 119.800 0.004 0.000 2.438 224 Q HA 0.579 4.919 4.340 0.000 0.000 0.272 224 Q C -0.861 175.162 176.000 0.039 0.000 0.994 224 Q CA -0.500 55.310 55.803 0.012 0.000 0.887 224 Q CB 2.262 31.003 28.738 0.004 0.000 1.432 224 Q HN 0.836 nan 8.270 nan 0.000 0.392 225 I N -1.454 119.150 120.570 0.057 0.000 2.846 225 I HA 0.600 4.771 4.170 0.000 0.000 0.307 225 I C -0.710 175.439 176.117 0.054 0.000 1.053 225 I CA -0.624 60.721 61.300 0.074 0.000 1.050 225 I CB 2.242 40.316 38.000 0.124 0.000 1.239 225 I HN 0.543 nan 8.210 nan 0.000 0.439 226 D N 2.706 123.133 120.400 0.045 0.000 2.380 226 D HA 0.362 5.002 4.640 0.000 0.000 0.212 226 D C -0.036 176.279 176.300 0.025 0.000 1.021 226 D CA 0.606 54.623 54.000 0.027 0.000 0.884 226 D CB 0.594 41.403 40.800 0.016 0.000 1.001 226 D HN 0.383 nan 8.370 nan 0.000 0.506 227 I N 0.967 121.557 120.570 0.033 0.000 2.545 227 I HA 0.354 4.524 4.170 0.000 0.000 0.292 227 I C -1.562 174.573 176.117 0.030 0.000 1.040 227 I CA -1.124 60.190 61.300 0.024 0.000 1.068 227 I CB 2.737 40.741 38.000 0.007 0.000 1.251 227 I HN -0.156 nan 8.210 nan 0.000 0.424 228 L N 7.745 128.985 121.223 0.027 0.000 2.381 228 L HA 0.742 5.083 4.340 0.000 0.000 0.274 228 L C -1.346 175.552 176.870 0.048 0.000 0.988 228 L CA -0.401 54.446 54.840 0.012 0.000 0.824 228 L CB 1.821 43.882 42.059 0.004 0.000 1.263 228 L HN 0.321 nan 8.230 nan 0.000 0.410 229 V N 4.172 124.092 119.914 0.010 0.000 2.638 229 V HA 0.479 4.600 4.120 0.000 0.000 0.306 229 V C -1.176 174.966 176.094 0.079 0.000 1.052 229 V CA -0.643 61.684 62.300 0.046 0.000 0.885 229 V CB 1.668 33.481 31.823 -0.016 0.000 0.999 229 V HN 0.736 nan 8.190 nan 0.000 0.424 230 H N 2.573 121.685 119.070 0.071 0.000 2.708 230 H HA 0.470 5.027 4.556 0.000 0.000 0.320 230 H C -0.434 174.913 175.328 0.031 0.000 0.991 230 H CA -0.274 55.830 56.048 0.093 0.000 1.243 230 H CB 1.810 31.743 29.762 0.285 0.000 1.446 230 H HN 0.623 nan 8.280 nan 0.000 0.502 231 S N 5.896 121.822 115.700 0.376 0.000 2.409 231 S HA 0.273 4.743 4.470 0.000 0.000 0.308 231 S C -0.277 174.511 174.600 0.313 0.000 1.080 231 S CA -0.755 57.619 58.200 0.290 0.000 1.081 231 S CB -0.644 62.710 63.200 0.257 0.000 1.009 231 S HN 0.596 nan 8.310 nan 0.000 0.502 232 L N 6.055 127.352 121.223 0.123 0.000 2.301 232 L HA 0.751 5.091 4.340 0.000 0.000 0.278 232 L C -0.106 176.633 176.870 -0.218 0.000 1.022 232 L CA -0.429 54.361 54.840 -0.082 0.000 0.854 232 L CB 0.673 42.534 42.059 -0.330 0.000 1.226 232 L HN 0.654 nan 8.230 nan 0.000 0.429 233 A N 4.145 126.760 122.820 -0.342 0.000 2.289 233 A HA 0.615 4.935 4.320 0.000 0.000 0.298 233 A C -0.627 176.691 177.584 -0.444 0.000 1.208 233 A CA -0.421 51.113 52.037 -0.839 0.000 0.845 233 A CB 0.204 18.727 19.000 -0.795 0.000 1.125 233 A HN 0.809 nan 8.150 nan 0.000 0.517 234 N N 1.374 119.832 118.700 -0.404 0.000 2.594 234 N HA 0.457 5.197 4.740 0.000 0.000 0.280 234 N C 0.686 176.084 175.510 -0.187 0.000 1.156 234 N CA 0.364 53.270 53.050 -0.240 0.000 0.831 234 N CB 1.825 40.198 38.487 -0.191 0.000 1.379 234 N HN 0.624 nan 8.380 nan 0.000 0.536 235 G N 2.017 110.727 108.800 -0.150 0.000 2.680 235 G HA2 0.110 4.070 3.960 0.000 0.000 0.224 235 G HA3 0.110 4.070 3.960 0.000 0.000 0.224 235 G C -0.937 173.923 174.900 -0.068 0.000 1.454 235 G CA 0.248 45.290 45.100 -0.097 0.000 0.900 235 G HN 0.424 nan 8.290 nan 0.000 0.570 236 P HA -0.213 nan 4.420 nan 0.000 0.216 236 P C 0.799 178.078 177.300 -0.035 0.000 0.860 236 P CA 1.503 64.579 63.100 -0.041 0.000 1.042 236 P CB -0.228 31.446 31.700 -0.042 0.000 0.716 237 E N -1.158 119.016 120.200 -0.043 0.000 3.368 237 E HA 0.075 4.425 4.350 0.000 0.000 0.320 237 E C 0.900 177.469 176.600 -0.052 0.000 1.507 237 E CA 1.035 57.412 56.400 -0.039 0.000 1.600 237 E CB -0.265 29.403 29.700 -0.052 0.000 1.117 237 E HN 0.284 nan 8.360 nan 0.000 0.726 238 V N -2.933 116.940 119.914 -0.069 0.000 2.167 238 V HA -0.354 3.767 4.120 0.000 0.000 0.105 238 V C 0.587 176.666 176.094 -0.025 0.000 0.454 238 V CA 2.583 64.838 62.300 -0.075 0.000 1.344 238 V CB -3.164 28.591 31.823 -0.113 0.000 1.586 238 V HN 0.762 nan 8.190 nan 0.000 0.935 239 T N -4.765 109.784 114.554 -0.008 0.000 2.992 239 T HA 0.223 4.573 4.350 0.000 0.000 0.255 239 T C 0.622 175.332 174.700 0.016 0.000 0.938 239 T CA 0.486 62.589 62.100 0.004 0.000 0.895 239 T CB 0.254 69.120 68.868 -0.003 0.000 1.221 239 T HN 0.817 nan 8.240 nan 0.000 0.512 240 K N 3.864 124.276 120.400 0.020 0.000 2.368 240 K HA 0.290 4.610 4.320 0.000 0.000 0.282 240 K C -2.217 174.410 176.600 0.045 0.000 1.035 240 K CA -1.725 54.580 56.287 0.029 0.000 0.973 240 K CB 0.406 32.925 32.500 0.031 0.000 0.957 240 K HN 0.146 nan 8.250 nan 0.000 0.474 241 P HA -0.094 nan 4.420 nan 0.000 0.264 241 P C 0.763 178.090 177.300 0.046 0.000 1.183 241 P CA 0.256 63.378 63.100 0.036 0.000 0.763 241 P CB 0.595 32.309 31.700 0.023 0.000 0.807 242 L N 2.398 123.651 121.223 0.049 0.000 2.043 242 L HA -0.228 4.112 4.340 0.000 0.000 0.212 242 L C 2.470 179.347 176.870 0.011 0.000 1.075 242 L CA 1.553 56.416 54.840 0.039 0.000 0.752 242 L CB -0.619 41.450 42.059 0.016 0.000 0.891 242 L HN 0.393 nan 8.230 nan 0.000 0.432 243 L N -0.995 120.231 121.223 0.006 0.000 2.265 243 L HA -0.207 4.133 4.340 0.000 0.000 0.215 243 L C 2.203 179.077 176.870 0.006 0.000 1.117 243 L CA 0.980 55.819 54.840 -0.001 0.000 0.782 243 L CB -0.416 41.642 42.059 -0.001 0.000 0.914 243 L HN 0.391 nan 8.230 nan 0.000 0.441 244 Q N -1.292 118.518 119.800 0.016 0.000 2.360 244 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 244 Q C 0.965 176.982 176.000 0.029 0.000 0.915 244 Q CA 0.034 55.849 55.803 0.019 0.000 0.943 244 Q CB 0.465 29.215 28.738 0.021 0.000 1.064 244 Q HN 0.286 nan 8.270 nan 0.000 0.511 245 T N -0.146 114.431 114.554 0.039 0.000 2.810 245 T HA 0.323 4.673 4.350 0.000 0.000 0.277 245 T C -0.160 174.567 174.700 0.046 0.000 0.973 245 T CA -0.330 61.808 62.100 0.065 0.000 0.949 245 T CB 1.019 69.963 68.868 0.128 0.000 1.075 245 T HN 0.229 nan 8.240 nan 0.000 0.537 246 S N 0.872 116.613 115.700 0.069 0.000 2.548 246 S HA 0.441 4.911 4.470 0.000 0.000 0.286 246 S C 0.903 175.548 174.600 0.075 0.000 1.098 246 S CA -0.890 57.339 58.200 0.048 0.000 0.930 246 S CB 1.779 65.004 63.200 0.042 0.000 1.070 246 S HN 0.810 nan 8.310 nan 0.000 0.480 247 R N 1.582 122.106 120.500 0.039 0.000 2.094 247 R HA -0.149 4.191 4.340 0.000 0.000 0.239 247 R C 2.178 178.540 176.300 0.103 0.000 1.137 247 R CA 2.054 58.185 56.100 0.052 0.000 0.943 247 R CB -0.413 29.896 30.300 0.016 0.000 0.850 247 R HN 0.820 nan 8.270 nan 0.000 0.433 248 K N -0.804 119.638 120.400 0.071 0.000 2.057 248 K HA -0.112 4.208 4.320 0.000 0.000 0.207 248 K C 1.864 178.507 176.600 0.071 0.000 1.049 248 K CA 1.741 58.066 56.287 0.064 0.000 0.931 248 K CB -0.271 32.256 32.500 0.045 0.000 0.714 248 K HN 0.382 nan 8.250 nan 0.000 0.440 249 G N -0.404 108.442 108.800 0.077 0.000 2.464 249 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 249 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 249 G C 1.315 176.263 174.900 0.079 0.000 1.138 249 G CA 0.370 45.507 45.100 0.062 0.000 0.793 249 G HN 0.424 nan 8.290 nan 0.000 0.539 250 Y N 1.087 121.387 120.300 0.000 0.000 2.220 250 Y HA 0.122 4.672 4.550 0.000 0.000 0.291 250 Y C 2.381 178.282 175.900 0.002 0.000 1.129 250 Y CA 1.076 59.176 58.100 0.001 0.000 1.161 250 Y CB -0.103 38.359 38.460 0.002 0.000 0.997 250 Y HN 0.066 nan 8.280 nan 0.000 0.522 251 L N -0.183 121.152 121.223 0.187 0.000 2.291 251 L HA -0.080 4.260 4.340 0.000 0.000 0.214 251 L C 2.616 179.478 176.870 -0.012 0.000 1.120 251 L CA 0.817 55.707 54.840 0.084 0.000 0.799 251 L CB -0.764 41.368 42.059 0.121 0.000 0.925 251 L HN 0.337 nan 8.230 nan 0.000 0.446 252 A N 0.086 122.900 122.820 -0.010 0.000 1.968 252 A HA 0.008 4.328 4.320 0.000 0.000 0.217 252 A C 2.497 180.043 177.584 -0.064 0.000 1.169 252 A CA 1.368 53.389 52.037 -0.026 0.000 0.638 252 A CB -0.342 18.652 19.000 -0.009 0.000 0.812 252 A HN 0.356 nan 8.150 nan 0.000 0.446 253 A N -0.725 122.028 122.820 -0.111 0.000 1.930 253 A HA 0.155 4.475 4.320 0.000 0.000 0.215 253 A C 2.157 179.646 177.584 -0.159 0.000 1.176 253 A CA 1.358 53.309 52.037 -0.143 0.000 0.632 253 A CB -0.641 18.252 19.000 -0.179 0.000 0.819 253 A HN 0.276 nan 8.150 nan 0.000 0.445 254 V N -0.417 119.372 119.914 -0.207 0.000 2.307 254 V HA -0.210 3.910 4.120 0.000 0.000 0.245 254 V C 2.848 178.932 176.094 -0.016 0.000 1.045 254 V CA 2.333 64.547 62.300 -0.143 0.000 1.024 254 V CB -0.632 31.099 31.823 -0.153 0.000 0.651 254 V HN 0.666 nan 8.190 nan 0.000 0.449 255 S N -0.588 115.111 115.700 -0.002 0.000 2.353 255 S HA -0.254 4.216 4.470 0.000 0.000 0.222 255 S C 2.310 176.952 174.600 0.070 0.000 1.035 255 S CA 2.463 60.706 58.200 0.072 0.000 1.025 255 S CB -0.430 62.785 63.200 0.025 0.000 0.902 255 S HN 0.594 nan 8.310 nan 0.000 0.440 256 S N 0.208 115.904 115.700 -0.006 0.000 2.406 256 S HA -0.036 4.435 4.470 0.000 0.000 0.228 256 S C 2.016 176.581 174.600 -0.059 0.000 1.020 256 S CA 1.637 59.818 58.200 -0.031 0.000 0.965 256 S CB -0.529 62.633 63.200 -0.064 0.000 0.798 256 S HN 0.771 nan 8.310 nan 0.000 0.488 257 S N 0.040 115.695 115.700 -0.075 0.000 2.503 257 S HA 0.123 4.593 4.470 0.000 0.000 0.217 257 S C 1.602 176.148 174.600 -0.091 0.000 0.999 257 S CA 0.943 59.079 58.200 -0.108 0.000 0.914 257 S CB 0.045 63.173 63.200 -0.119 0.000 0.782 257 S HN 0.655 nan 8.310 nan 0.000 0.520 258 S N -1.108 114.577 115.700 -0.025 0.000 3.265 258 S HA 0.206 4.677 4.470 0.000 0.000 0.259 258 S C 1.395 176.043 174.600 0.081 0.000 1.089 258 S CA 0.060 58.269 58.200 0.015 0.000 0.811 258 S CB -0.972 62.245 63.200 0.027 0.000 0.858 258 S HN 0.296 nan 8.310 nan 0.000 0.452 259 Y N 3.280 123.600 120.300 0.034 0.000 2.165 259 Y HA -0.031 4.519 4.550 0.000 0.000 0.286 259 Y C 2.623 178.581 175.900 0.096 0.000 1.155 259 Y CA 1.744 59.883 58.100 0.063 0.000 1.164 259 Y CB -0.701 37.785 38.460 0.043 0.000 0.978 259 Y HN 0.356 nan 8.280 nan 0.000 0.513 260 S N -0.073 115.677 115.700 0.084 0.000 2.400 260 S HA -0.278 4.192 4.470 0.000 0.000 0.234 260 S C 1.770 176.450 174.600 0.134 0.000 1.049 260 S CA 1.699 59.969 58.200 0.116 0.000 1.039 260 S CB -0.856 62.456 63.200 0.187 0.000 0.856 260 S HN 0.598 nan 8.310 nan 0.000 0.465 261 F N 1.851 121.763 119.950 -0.063 0.000 2.206 261 F HA -0.028 4.499 4.527 0.000 0.000 0.298 261 F C 2.070 177.839 175.800 -0.052 0.000 1.090 261 F CA 0.628 58.648 58.000 0.033 0.000 1.323 261 F CB -0.477 38.469 39.000 -0.090 0.000 1.028 261 F HN -0.035 nan 8.300 nan 0.000 0.492 262 V N -0.636 119.084 119.914 -0.325 0.000 2.295 262 V HA -0.295 3.825 4.120 0.000 0.000 0.246 262 V C 2.684 178.527 176.094 -0.419 0.000 1.049 262 V CA 2.089 64.106 62.300 -0.472 0.000 1.024 262 V CB -1.047 30.402 31.823 -0.623 0.000 0.648 262 V HN 0.501 nan 8.190 nan 0.000 0.447 263 S N -0.387 115.059 115.700 -0.423 0.000 2.348 263 S HA -0.193 4.277 4.470 0.000 0.000 0.221 263 S C 1.994 176.642 174.600 0.080 0.000 1.033 263 S CA 1.921 60.081 58.200 -0.068 0.000 1.010 263 S CB -0.408 62.797 63.200 0.008 0.000 0.891 263 S HN 0.401 nan 8.310 nan 0.000 0.442 264 L N 1.408 122.636 121.223 0.008 0.000 2.081 264 L HA -0.028 4.312 4.340 0.000 0.000 0.212 264 L C 2.289 179.203 176.870 0.072 0.000 1.080 264 L CA 1.638 56.531 54.840 0.089 0.000 0.754 264 L CB -0.426 41.663 42.059 0.051 0.000 0.893 264 L HN 0.429 nan 8.230 nan 0.000 0.433 265 L N -1.231 119.868 121.223 -0.207 0.000 2.072 265 L HA -0.217 4.123 4.340 0.000 0.000 0.205 265 L C 2.559 179.381 176.870 -0.080 0.000 1.079 265 L CA 1.569 56.270 54.840 -0.232 0.000 0.752 265 L CB -0.279 41.469 42.059 -0.519 0.000 0.906 265 L HN 0.493 nan 8.230 nan 0.000 0.436 266 Q N -0.595 119.159 119.800 -0.077 0.000 2.045 266 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 266 Q C 1.947 177.869 176.000 -0.130 0.000 0.991 266 Q CA 2.287 58.036 55.803 -0.089 0.000 0.851 266 Q CB -0.067 28.632 28.738 -0.064 0.000 0.911 266 Q HN 0.584 nan 8.270 nan 0.000 0.418 267 H N -1.879 117.154 119.070 -0.062 0.000 2.502 267 H HA 0.012 4.568 4.556 0.000 0.000 0.283 267 H C 0.876 176.054 175.328 -0.251 0.000 1.015 267 H CA 1.048 57.015 56.048 -0.135 0.000 1.298 267 H CB 0.190 29.869 29.762 -0.139 0.000 1.411 267 H HN 0.239 nan 8.280 nan 0.000 0.556 268 F N -1.249 118.668 119.950 -0.054 0.000 2.717 268 F HA 0.060 4.587 4.527 0.000 0.000 0.295 268 F C 1.824 177.566 175.800 -0.097 0.000 1.117 268 F CA -0.125 57.813 58.000 -0.104 0.000 1.361 268 F CB 0.226 39.158 39.000 -0.114 0.000 1.112 268 F HN 0.083 nan 8.300 nan 0.000 0.594 269 L N 2.623 123.873 121.223 0.045 0.000 2.012 269 L HA -0.078 4.262 4.340 0.000 0.000 0.210 269 L C -0.630 176.218 176.870 -0.036 0.000 1.073 269 L CA 2.202 57.039 54.840 -0.006 0.000 0.748 269 L CB -1.795 40.236 42.059 -0.046 0.000 0.891 269 L HN -0.104 nan 8.230 nan 0.000 0.431 270 P HA -0.154 nan 4.420 nan 0.000 0.231 270 P C 1.426 178.680 177.300 -0.078 0.000 1.158 270 P CA 0.978 64.027 63.100 -0.085 0.000 0.763 270 P CB 0.093 31.725 31.700 -0.114 0.000 0.805 271 L N -1.875 119.306 121.223 -0.070 0.000 2.766 271 L HA 0.360 4.700 4.340 0.000 0.000 0.242 271 L C 0.826 177.695 176.870 -0.002 0.000 1.136 271 L CA 0.031 54.835 54.840 -0.061 0.000 0.933 271 L CB -0.209 41.774 42.059 -0.126 0.000 1.241 271 L HN -0.193 nan 8.230 nan 0.000 0.522 272 M N 0.803 120.410 119.600 0.012 0.000 2.209 272 M HA 0.274 4.754 4.480 0.000 0.000 0.355 272 M C 0.163 176.467 176.300 0.006 0.000 1.171 272 M CA -0.275 55.041 55.300 0.027 0.000 1.069 272 M CB 1.224 33.847 32.600 0.038 0.000 1.622 272 M HN -0.075 nan 8.290 nan 0.000 0.459 273 K N 2.341 122.746 120.400 0.008 0.000 2.440 273 K HA 0.011 4.331 4.320 0.000 0.000 0.270 273 K C -0.040 176.557 176.600 -0.005 0.000 0.980 273 K CA -0.038 56.248 56.287 -0.001 0.000 0.953 273 K CB 0.304 32.806 32.500 0.002 0.000 0.925 273 K HN 0.526 nan 8.250 nan 0.000 0.497 274 E N 0.835 121.028 120.200 -0.011 0.000 2.384 274 E HA 0.072 4.422 4.350 0.000 0.000 0.266 274 E C 0.880 177.473 176.600 -0.012 0.000 1.012 274 E CA 0.237 56.628 56.400 -0.015 0.000 0.901 274 E CB 0.461 30.150 29.700 -0.017 0.000 0.967 274 E HN 0.860 nan 8.360 nan 0.000 0.435 275 G N 2.049 110.842 108.800 -0.013 0.000 2.141 275 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 275 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 275 G C 0.609 175.502 174.900 -0.011 0.000 0.982 275 G CA -0.023 45.069 45.100 -0.013 0.000 0.662 275 G HN 0.867 nan 8.290 nan 0.000 0.527 276 G N -0.644 108.153 108.800 -0.005 0.000 2.683 276 G HA2 0.537 4.497 3.960 0.000 0.000 0.260 276 G HA3 0.537 4.497 3.960 0.000 0.000 0.260 276 G C 0.074 174.974 174.900 -0.000 0.000 1.238 276 G CA 0.782 45.883 45.100 0.001 0.000 0.934 276 G HN 1.170 nan 8.290 nan 0.000 0.534 277 S N -1.497 114.207 115.700 0.005 0.000 2.571 277 S HA 0.663 5.133 4.470 0.000 0.000 0.284 277 S C -0.380 174.239 174.600 0.031 0.000 1.128 277 S CA -0.125 58.078 58.200 0.006 0.000 0.970 277 S CB 1.276 64.464 63.200 -0.021 0.000 1.039 277 S HN 1.288 nan 8.310 nan 0.000 0.485 278 A N 3.458 126.315 122.820 0.061 0.000 2.343 278 A HA 0.850 5.170 4.320 0.000 0.000 0.316 278 A C -1.349 176.320 177.584 0.141 0.000 1.104 278 A CA -0.578 51.536 52.037 0.129 0.000 0.768 278 A CB 1.156 20.262 19.000 0.177 0.000 1.213 278 A HN 0.833 nan 8.150 nan 0.000 0.456 279 L N 2.310 123.605 121.223 0.121 0.000 2.409 279 L HA 0.830 5.170 4.340 0.000 0.000 0.272 279 L C -0.205 176.599 176.870 -0.110 0.000 0.980 279 L CA -0.150 54.687 54.840 -0.005 0.000 0.826 279 L CB 1.829 43.869 42.059 -0.032 0.000 1.268 279 L HN 0.907 nan 8.230 nan 0.000 0.407 280 A N 5.969 128.518 122.820 -0.451 0.000 2.271 280 A HA 0.636 4.956 4.320 0.000 0.000 0.317 280 A C -1.168 176.171 177.584 -0.407 0.000 1.245 280 A CA -0.497 51.083 52.037 -0.762 0.000 0.857 280 A CB 0.692 18.593 19.000 -1.831 0.000 1.175 280 A HN 0.854 nan 8.150 nan 0.000 0.512 281 L N 3.537 124.620 121.223 -0.233 0.000 2.287 281 L HA 0.678 5.018 4.340 0.000 0.000 0.287 281 L C -0.346 176.479 176.870 -0.075 0.000 1.022 281 L CA -0.234 54.519 54.840 -0.145 0.000 0.814 281 L CB 1.566 43.586 42.059 -0.066 0.000 1.217 281 L HN 0.724 nan 8.230 nan 0.000 0.420 282 S N 3.961 119.605 115.700 -0.093 0.000 2.532 282 S HA 0.718 5.188 4.470 0.000 0.000 0.299 282 S C -0.943 173.682 174.600 0.042 0.000 1.105 282 S CA -0.660 57.504 58.200 -0.061 0.000 1.018 282 S CB 1.533 64.640 63.200 -0.155 0.000 1.021 282 S HN 0.651 nan 8.310 nan 0.000 0.483 283 Y N 1.086 121.334 120.300 -0.087 0.000 2.677 283 Y HA 0.792 5.342 4.550 0.000 0.000 0.334 283 Y C -0.055 175.858 175.900 0.022 0.000 1.154 283 Y CA -1.799 56.279 58.100 -0.038 0.000 1.070 283 Y CB -0.275 38.191 38.460 0.009 0.000 1.294 283 Y HN 1.105 nan 8.280 nan 0.000 0.475 304 L N 1.418 122.639 121.223 -0.003 0.000 2.642 304 L HA -0.095 4.245 4.340 0.000 0.000 0.236 304 L C 1.792 178.652 176.870 -0.016 0.000 1.169 304 L CA 1.317 56.146 54.840 -0.018 0.000 0.851 304 L CB -0.669 41.345 42.059 -0.075 0.000 0.968 304 L HN 0.889 nan 8.230 nan 0.000 0.453 305 E N -0.935 119.266 120.200 0.002 0.000 2.401 305 E HA -0.163 4.188 4.350 0.000 0.000 0.199 305 E C 2.133 178.750 176.600 0.029 0.000 1.023 305 E CA 0.894 57.301 56.400 0.012 0.000 0.859 305 E CB 0.203 29.937 29.700 0.057 0.000 0.780 305 E HN 0.313 nan 8.360 nan 0.000 0.523 306 S N 0.715 116.438 115.700 0.037 0.000 2.339 306 S HA -0.108 4.362 4.470 0.000 0.000 0.213 306 S C 1.312 175.949 174.600 0.061 0.000 1.033 306 S CA 0.885 59.114 58.200 0.049 0.000 0.950 306 S CB -0.070 63.161 63.200 0.053 0.000 0.893 306 S HN 0.080 nan 8.310 nan 0.000 0.492 307 D N 0.951 121.393 120.400 0.069 0.000 2.158 307 D HA -0.129 4.511 4.640 0.000 0.000 0.197 307 D C 2.113 178.479 176.300 0.111 0.000 0.995 307 D CA 1.184 55.243 54.000 0.097 0.000 0.846 307 D CB -0.762 40.106 40.800 0.113 0.000 0.941 307 D HN 0.423 nan 8.370 nan 0.000 0.456 308 C N 0.872 120.218 119.300 0.076 0.000 2.442 308 C HA -0.106 4.354 4.460 0.000 0.000 0.279 308 C C 2.531 177.571 174.990 0.082 0.000 1.237 308 C CA 0.808 59.868 59.018 0.070 0.000 1.722 308 C CB -0.833 26.904 27.740 -0.005 0.000 2.056 308 C HN 0.286 nan 8.230 nan 0.000 0.469 309 R N -0.270 120.269 120.500 0.065 0.000 2.120 309 R HA -0.103 4.237 4.340 0.000 0.000 0.234 309 R C 2.164 178.531 176.300 0.111 0.000 1.123 309 R CA 1.961 58.104 56.100 0.072 0.000 0.975 309 R CB -0.815 29.512 30.300 0.045 0.000 0.866 309 R HN 0.595 nan 8.270 nan 0.000 0.446 310 T N 1.525 116.147 114.554 0.112 0.000 2.812 310 T HA -0.000 4.350 4.350 0.000 0.000 0.264 310 T C 1.860 176.663 174.700 0.172 0.000 1.042 310 T CA 0.812 63.002 62.100 0.151 0.000 1.140 310 T CB -0.031 68.909 68.868 0.119 0.000 0.870 310 T HN 0.124 nan 8.240 nan 0.000 0.445 311 L N 0.690 121.993 121.223 0.134 0.000 2.291 311 L HA 0.049 4.389 4.340 0.000 0.000 0.214 311 L C 2.855 179.786 176.870 0.103 0.000 1.120 311 L CA 0.578 55.481 54.840 0.105 0.000 0.799 311 L CB -0.512 41.622 42.059 0.125 0.000 0.925 311 L HN 0.245 nan 8.230 nan 0.000 0.446 312 A N -0.154 122.744 122.820 0.131 0.000 1.897 312 A HA -0.217 4.103 4.320 0.000 0.000 0.215 312 A C 2.088 179.758 177.584 0.144 0.000 1.181 312 A CA 1.057 53.164 52.037 0.117 0.000 0.620 312 A CB -0.563 18.504 19.000 0.111 0.000 0.821 312 A HN 0.358 nan 8.150 nan 0.000 0.443 313 F N 1.067 121.030 119.950 0.022 0.000 2.084 313 F HA -0.080 4.447 4.527 0.000 0.000 0.296 313 F C 2.175 177.982 175.800 0.011 0.000 1.111 313 F CA 2.007 60.016 58.000 0.016 0.000 1.224 313 F CB -0.516 38.494 39.000 0.017 0.000 0.991 313 F HN 0.350 nan 8.300 nan 0.000 0.471 314 E N 0.117 120.264 120.200 -0.087 0.000 2.051 314 E HA -0.194 4.156 4.350 0.000 0.000 0.192 314 E C 2.246 178.744 176.600 -0.171 0.000 0.991 314 E CA 1.183 57.466 56.400 -0.196 0.000 0.799 314 E CB -0.464 29.213 29.700 -0.037 0.000 0.748 314 E HN 0.459 nan 8.360 nan 0.000 0.449 315 A N 0.898 123.668 122.820 -0.084 0.000 2.119 315 A HA 0.021 4.341 4.320 0.000 0.000 0.217 315 A C 2.219 179.756 177.584 -0.078 0.000 1.153 315 A CA 1.248 53.243 52.037 -0.070 0.000 0.692 315 A CB -0.530 18.453 19.000 -0.029 0.000 0.799 315 A HN 0.331 nan 8.150 nan 0.000 0.458 316 G N -0.273 108.471 108.800 -0.093 0.000 2.404 316 G HA2 -0.128 3.832 3.960 0.000 0.000 0.213 316 G HA3 -0.128 3.832 3.960 0.000 0.000 0.213 316 G C 1.605 176.430 174.900 -0.127 0.000 1.189 316 G CA 0.361 45.414 45.100 -0.079 0.000 0.796 316 G HN 0.374 nan 8.290 nan 0.000 0.532 317 R N 1.090 121.444 120.500 -0.243 0.000 2.120 317 R HA 0.048 4.388 4.340 0.000 0.000 0.234 317 R C 2.765 178.969 176.300 -0.159 0.000 1.123 317 R CA 1.189 57.147 56.100 -0.236 0.000 0.975 317 R CB -1.188 28.870 30.300 -0.403 0.000 0.866 317 R HN 0.360 nan 8.270 nan 0.000 0.446 318 A N 1.470 124.197 122.820 -0.155 0.000 1.828 318 A HA -0.108 4.212 4.320 0.000 0.000 0.215 318 A C 1.555 179.093 177.584 -0.078 0.000 1.203 318 A CA 1.360 53.331 52.037 -0.109 0.000 0.614 318 A CB -0.101 18.838 19.000 -0.102 0.000 0.844 318 A HN 0.299 nan 8.150 nan 0.000 0.445 319 R N -2.397 118.063 120.500 -0.066 0.000 2.590 319 R HA 0.485 4.825 4.340 0.000 0.000 0.410 319 R C 0.222 176.500 176.300 -0.037 0.000 1.010 319 R CA 0.414 56.486 56.100 -0.047 0.000 1.155 319 R CB 0.386 30.662 30.300 -0.039 0.000 1.455 319 R HN 0.882 nan 8.270 nan 0.000 0.567 320 A N 0.765 123.560 122.820 -0.042 0.000 2.791 320 A HA -0.152 4.168 4.320 0.000 0.000 0.292 320 A C 0.058 177.630 177.584 -0.019 0.000 1.487 320 A CA 0.651 52.672 52.037 -0.028 0.000 0.760 320 A CB -1.835 17.151 19.000 -0.022 0.000 1.031 320 A HN 0.115 nan 8.150 nan 0.000 0.503 321 V N 1.513 121.416 119.914 -0.019 0.000 2.370 321 V HA 0.341 4.461 4.120 0.000 0.000 0.279 321 V C 1.082 177.179 176.094 0.005 0.000 1.029 321 V CA -0.497 61.799 62.300 -0.007 0.000 0.870 321 V CB 1.392 33.211 31.823 -0.006 0.000 0.984 321 V HN 0.621 nan 8.190 nan 0.000 0.451 322 R N 3.207 123.711 120.500 0.006 0.000 2.543 322 R HA 0.559 4.899 4.340 0.000 0.000 0.277 322 R C -1.030 175.293 176.300 0.038 0.000 1.074 322 R CA -0.279 55.829 56.100 0.014 0.000 1.076 322 R CB 1.195 31.490 30.300 -0.008 0.000 0.993 322 R HN 0.496 nan 8.270 nan 0.000 0.459 323 V N 3.553 123.500 119.914 0.055 0.000 2.577 323 V HA 0.382 4.503 4.120 0.000 0.000 0.303 323 V C -0.471 175.660 176.094 0.061 0.000 1.042 323 V CA -0.917 61.443 62.300 0.100 0.000 0.872 323 V CB 1.825 33.738 31.823 0.149 0.000 0.998 323 V HN 0.798 nan 8.190 nan 0.000 0.423 324 N N 1.536 120.254 118.700 0.030 0.000 2.525 324 N HA 0.636 5.376 4.740 0.000 0.000 0.270 324 N C -1.574 173.867 175.510 -0.115 0.000 1.321 324 N CA -0.303 52.727 53.050 -0.034 0.000 0.797 324 N CB 2.406 40.871 38.487 -0.037 0.000 1.529 324 N HN 0.738 nan 8.380 nan 0.000 0.491 325 C N 1.323 120.527 119.300 -0.160 0.000 2.626 325 C HA 0.663 5.123 4.460 0.000 0.000 0.310 325 C C -1.374 173.459 174.990 -0.261 0.000 1.191 325 C CA -0.491 58.378 59.018 -0.248 0.000 1.517 325 C CB 0.306 27.876 27.740 -0.282 0.000 2.102 325 C HN 0.537 nan 8.230 nan 0.000 0.479 326 I N 4.412 124.821 120.570 -0.270 0.000 2.406 326 I HA 0.377 4.547 4.170 0.000 0.000 0.290 326 I C 0.148 176.078 176.117 -0.311 0.000 0.999 326 I CA 0.240 61.376 61.300 -0.274 0.000 1.124 326 I CB 1.636 39.510 38.000 -0.210 0.000 1.289 326 I HN 0.758 nan 8.210 nan 0.000 0.441 327 S N 5.734 121.200 115.700 -0.389 0.000 2.601 327 S HA 0.783 5.253 4.470 0.000 0.000 0.312 327 S C -0.187 174.326 174.600 -0.144 0.000 1.107 327 S CA -0.401 57.624 58.200 -0.292 0.000 1.129 327 S CB 0.476 63.404 63.200 -0.454 0.000 0.982 327 S HN 0.719 nan 8.310 nan 0.000 0.469 328 A N 3.689 126.427 122.820 -0.136 0.000 2.281 328 A HA 0.911 5.231 4.320 0.000 0.000 0.329 328 A C 0.640 178.233 177.584 0.015 0.000 1.122 328 A CA -0.414 51.539 52.037 -0.140 0.000 0.850 328 A CB 0.639 19.340 19.000 -0.499 0.000 1.207 328 A HN 0.904 nan 8.150 nan 0.000 0.495 329 G N -0.449 108.385 108.800 0.057 0.000 2.511 329 G HA2 0.644 4.604 3.960 0.000 0.000 0.316 329 G HA3 0.644 4.604 3.960 0.000 0.000 0.316 329 G C -2.673 172.361 174.900 0.222 0.000 1.210 329 G CA -1.601 43.575 45.100 0.127 0.000 0.969 329 G HN 0.593 nan 8.290 nan 0.000 0.492 330 P HA 0.253 nan 4.420 nan 0.000 0.275 330 P C -0.150 177.265 177.300 0.192 0.000 1.228 330 P CA -0.128 63.118 63.100 0.244 0.000 0.786 330 P CB 1.448 33.243 31.700 0.157 0.000 0.927 364 E N 0.778 120.991 120.200 0.022 0.000 2.214 364 E HA 0.766 5.116 4.350 0.000 0.000 0.274 364 E C -0.605 176.017 176.600 0.037 0.000 0.977 364 E CA -1.048 55.368 56.400 0.027 0.000 0.827 364 E CB 2.280 31.992 29.700 0.020 0.000 1.130 364 E HN 0.366 nan 8.360 nan 0.000 0.394 365 L N 3.017 124.269 121.223 0.049 0.000 2.345 365 L HA 0.318 4.658 4.340 0.000 0.000 0.274 365 L C -0.728 176.188 176.870 0.077 0.000 0.999 365 L CA -0.397 54.487 54.840 0.073 0.000 0.849 365 L CB 0.927 43.045 42.059 0.098 0.000 1.220 365 L HN 0.773 nan 8.230 nan 0.000 0.422 366 E N 1.770 122.012 120.200 0.070 0.000 2.222 366 E HA 0.287 4.637 4.350 0.000 0.000 0.272 366 E C 0.753 177.406 176.600 0.088 0.000 0.982 366 E CA -0.200 56.228 56.400 0.047 0.000 0.842 366 E CB 1.682 31.399 29.700 0.028 0.000 1.144 366 E HN 0.569 nan 8.360 nan 0.000 0.397 367 S N 2.396 118.104 115.700 0.014 0.000 2.372 367 S HA -0.287 4.183 4.470 0.000 0.000 0.227 367 S C 1.035 175.717 174.600 0.136 0.000 1.044 367 S CA 1.900 60.123 58.200 0.039 0.000 1.050 367 S CB -0.654 62.498 63.200 -0.079 0.000 0.901 367 S HN 0.638 nan 8.310 nan 0.000 0.447 368 D N 1.631 122.076 120.400 0.075 0.000 2.351 368 D HA 0.001 4.641 4.640 0.000 0.000 0.216 368 D C 1.378 177.714 176.300 0.060 0.000 0.968 368 D CA 0.927 54.964 54.000 0.062 0.000 0.899 368 D CB -0.520 40.305 40.800 0.041 0.000 0.907 368 D HN 0.462 nan 8.370 nan 0.000 0.514 369 D N -0.606 119.840 120.400 0.075 0.000 2.123 369 D HA -0.066 4.574 4.640 0.000 0.000 0.200 369 D C 2.179 178.502 176.300 0.038 0.000 0.976 369 D CA 0.399 54.430 54.000 0.052 0.000 0.831 369 D CB 0.031 40.866 40.800 0.060 0.000 0.974 369 D HN 0.051 nan 8.370 nan 0.000 0.469 370 V N 0.527 120.478 119.914 0.062 0.000 2.379 370 V HA -0.078 4.043 4.120 0.000 0.000 0.245 370 V C 2.493 178.595 176.094 0.013 0.000 1.044 370 V CA 1.828 64.117 62.300 -0.020 0.000 1.036 370 V CB -0.847 30.892 31.823 -0.139 0.000 0.664 370 V HN 0.227 nan 8.190 nan 0.000 0.453 371 G N 0.017 108.854 108.800 0.063 0.000 2.442 371 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 371 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 371 G C 1.765 176.685 174.900 0.034 0.000 1.141 371 G CA 0.828 45.954 45.100 0.043 0.000 0.763 371 G HN 0.453 nan 8.290 nan 0.000 0.554 372 R N 0.327 120.849 120.500 0.036 0.000 2.073 372 R HA 0.176 4.516 4.340 0.000 0.000 0.229 372 R C 3.039 179.381 176.300 0.070 0.000 1.120 372 R CA 0.960 57.086 56.100 0.044 0.000 0.967 372 R CB -0.331 29.984 30.300 0.025 0.000 0.862 372 R HN 0.328 nan 8.270 nan 0.000 0.436 373 A N 1.448 124.295 122.820 0.046 0.000 1.933 373 A HA -0.087 4.233 4.320 0.000 0.000 0.218 373 A C 2.353 180.000 177.584 0.104 0.000 1.175 373 A CA 1.615 53.694 52.037 0.071 0.000 0.628 373 A CB -0.598 18.408 19.000 0.011 0.000 0.814 373 A HN 0.381 nan 8.150 nan 0.000 0.444 374 A N -0.334 122.510 122.820 0.041 0.000 1.845 374 A HA -0.064 4.257 4.320 0.000 0.000 0.215 374 A C 2.108 179.713 177.584 0.034 0.000 1.195 374 A CA 1.757 53.804 52.037 0.016 0.000 0.616 374 A CB -0.864 18.130 19.000 -0.009 0.000 0.832 374 A HN 0.594 nan 8.150 nan 0.000 0.443 375 L N -1.349 119.900 121.223 0.045 0.000 2.021 375 L HA -0.208 4.132 4.340 0.000 0.000 0.215 375 L C 2.271 179.179 176.870 0.063 0.000 1.074 375 L CA 2.544 57.409 54.840 0.041 0.000 0.760 375 L CB -0.863 41.224 42.059 0.047 0.000 0.889 375 L HN 0.492 nan 8.230 nan 0.000 0.433 376 F N -0.476 119.463 119.950 -0.019 0.000 2.069 376 F HA -0.270 4.257 4.527 0.000 0.000 0.298 376 F C 2.158 177.949 175.800 -0.015 0.000 1.113 376 F CA 1.998 59.989 58.000 -0.015 0.000 1.214 376 F CB -0.508 38.483 39.000 -0.015 0.000 0.978 376 F HN 0.045 nan 8.300 nan 0.000 0.474 377 L N -0.036 121.109 121.223 -0.129 0.000 2.083 377 L HA -0.226 4.114 4.340 0.000 0.000 0.209 377 L C 2.280 179.029 176.870 -0.202 0.000 1.083 377 L CA 1.098 55.804 54.840 -0.224 0.000 0.752 377 L CB -0.733 41.301 42.059 -0.042 0.000 0.899 377 L HN 0.227 nan 8.230 nan 0.000 0.433 378 L N -0.490 120.661 121.223 -0.120 0.000 2.610 378 L HA 0.002 4.342 4.340 0.000 0.000 0.232 378 L C 1.117 177.928 176.870 -0.099 0.000 1.149 378 L CA -0.185 54.605 54.840 -0.084 0.000 0.872 378 L CB -0.408 41.625 42.059 -0.044 0.000 0.992 378 L HN 0.310 nan 8.230 nan 0.000 0.447 379 S N -2.647 112.957 115.700 -0.160 0.000 2.689 379 S HA 0.463 4.933 4.470 0.000 0.000 0.306 379 S C -2.085 172.416 174.600 -0.165 0.000 1.104 379 S CA -1.426 56.694 58.200 -0.133 0.000 0.973 379 S CB 1.650 64.790 63.200 -0.100 0.000 1.121 379 S HN -0.245 nan 8.310 nan 0.000 0.523 380 P HA -0.021 nan 4.420 nan 0.000 0.222 380 P C 1.241 178.471 177.300 -0.118 0.000 1.142 380 P CA 0.840 63.886 63.100 -0.090 0.000 0.788 380 P CB -0.137 31.533 31.700 -0.049 0.000 0.767 381 L N -1.340 119.787 121.223 -0.160 0.000 2.127 381 L HA -0.153 4.187 4.340 0.000 0.000 0.211 381 L C 1.891 178.570 176.870 -0.320 0.000 1.089 381 L CA 1.549 56.290 54.840 -0.166 0.000 0.757 381 L CB -0.829 41.158 42.059 -0.120 0.000 0.899 381 L HN -0.012 nan 8.230 nan 0.000 0.434 382 A N -0.081 122.438 122.820 -0.501 0.000 2.545 382 A HA 0.099 4.419 4.320 0.000 0.000 0.277 382 A C 1.958 179.424 177.584 -0.197 0.000 1.301 382 A CA -0.403 51.367 52.037 -0.444 0.000 0.935 382 A CB -0.393 18.210 19.000 -0.662 0.000 1.093 382 A HN 0.407 nan 8.150 nan 0.000 0.519 383 R N -0.677 119.741 120.500 -0.137 0.000 2.154 383 R HA -0.158 4.182 4.340 0.000 0.000 0.248 383 R C 1.280 177.553 176.300 -0.046 0.000 1.155 383 R CA 1.849 57.904 56.100 -0.076 0.000 0.979 383 R CB -0.459 29.810 30.300 -0.052 0.000 0.869 383 R HN 0.353 nan 8.270 nan 0.000 0.452 384 A N 1.163 123.963 122.820 -0.034 0.000 2.379 384 A HA 0.314 4.634 4.320 0.000 0.000 0.236 384 A C 0.119 177.702 177.584 -0.002 0.000 1.272 384 A CA -0.322 51.710 52.037 -0.008 0.000 0.886 384 A CB 0.603 19.608 19.000 0.007 0.000 0.962 384 A HN 0.101 nan 8.150 nan 0.000 0.504 385 V N 0.317 120.218 119.914 -0.023 0.000 2.357 385 V HA 0.622 4.742 4.120 0.000 0.000 0.284 385 V C -0.130 175.957 176.094 -0.013 0.000 1.018 385 V CA -0.161 62.134 62.300 -0.009 0.000 0.841 385 V CB 1.120 32.936 31.823 -0.012 0.000 0.991 385 V HN 0.275 nan 8.190 nan 0.000 0.437 386 T N 2.771 117.331 114.554 0.010 0.000 2.982 386 T HA 0.600 4.950 4.350 0.000 0.000 0.321 386 T C 0.473 175.192 174.700 0.032 0.000 1.229 386 T CA 0.724 62.835 62.100 0.019 0.000 1.044 386 T CB 1.376 70.260 68.868 0.027 0.000 1.184 386 T HN 1.650 nan 8.240 nan 0.000 0.477 387 G N 1.965 110.785 108.800 0.033 0.000 2.132 387 G HA2 0.099 4.059 3.960 0.000 0.000 0.234 387 G HA3 0.099 4.059 3.960 0.000 0.000 0.234 387 G C 0.237 175.146 174.900 0.015 0.000 0.989 387 G CA 0.129 45.251 45.100 0.037 0.000 0.676 387 G HN 1.303 nan 8.290 nan 0.000 0.522 388 A N -0.210 122.611 122.820 0.000 0.000 2.306 388 A HA 0.836 5.156 4.320 0.000 0.000 0.314 388 A C 0.308 177.853 177.584 -0.066 0.000 1.164 388 A CA 0.454 52.483 52.037 -0.012 0.000 0.822 388 A CB 1.100 20.104 19.000 0.006 0.000 1.130 388 A HN 0.689 nan 8.150 nan 0.000 0.496 389 T N 2.474 116.970 114.554 -0.097 0.000 2.809 389 T HA 0.486 4.837 4.350 0.000 0.000 0.284 389 T C -1.046 173.478 174.700 -0.293 0.000 0.992 389 T CA -0.113 61.839 62.100 -0.246 0.000 0.957 389 T CB 0.699 69.393 68.868 -0.290 0.000 0.942 389 T HN 0.467 nan 8.240 nan 0.000 0.439 390 L N 4.557 125.577 121.223 -0.338 0.000 2.325 390 L HA 0.518 4.858 4.340 0.000 0.000 0.281 390 L C -1.420 175.233 176.870 -0.362 0.000 1.004 390 L CA -0.742 53.964 54.840 -0.224 0.000 0.823 390 L CB 0.642 42.647 42.059 -0.091 0.000 1.236 390 L HN 0.597 nan 8.230 nan 0.000 0.415 391 Y N 4.609 124.865 120.300 -0.073 0.000 2.452 391 Y HA 0.334 4.884 4.550 0.000 0.000 0.348 391 Y C 0.396 176.268 175.900 -0.046 0.000 0.985 391 Y CA -0.488 57.564 58.100 -0.081 0.000 1.214 391 Y CB 0.920 39.338 38.460 -0.071 0.000 1.136 391 Y HN 0.239 nan 8.280 nan 0.000 0.523 392 V N 4.492 124.415 119.914 0.016 0.000 2.184 392 V HA 0.123 4.244 4.120 0.000 0.000 0.262 392 V C -0.381 175.731 176.094 0.031 0.000 1.209 392 V CA -0.292 62.010 62.300 0.003 0.000 1.070 392 V CB -0.322 31.461 31.823 -0.067 0.000 1.244 392 V HN 0.840 nan 8.190 nan 0.000 0.477 393 D N 1.066 121.514 120.400 0.080 0.000 2.785 393 D HA 0.050 4.690 4.640 0.000 0.000 0.324 393 D C 0.259 176.600 176.300 0.069 0.000 1.523 393 D CA -0.658 53.392 54.000 0.083 0.000 0.789 393 D CB -0.464 40.404 40.800 0.114 0.000 1.171 393 D HN 0.257 nan 8.370 nan 0.000 0.447 394 N N 1.185 119.918 118.700 0.056 0.000 2.705 394 N HA -0.178 4.562 4.740 0.000 0.000 0.255 394 N C 1.224 176.756 175.510 0.036 0.000 1.008 394 N CA 1.379 54.454 53.050 0.041 0.000 0.742 394 N CB -1.326 37.182 38.487 0.036 0.000 0.906 394 N HN 0.773 nan 8.380 nan 0.000 0.541 395 G N -1.052 107.774 108.800 0.044 0.000 2.212 395 G HA2 -0.393 3.567 3.960 0.000 0.000 0.266 395 G HA3 -0.393 3.567 3.960 0.000 0.000 0.266 395 G C 0.942 175.851 174.900 0.014 0.000 0.978 395 G CA 0.485 45.601 45.100 0.026 0.000 0.632 395 G HN 0.415 nan 8.290 nan 0.000 0.537 396 L N 1.347 122.590 121.223 0.033 0.000 1.965 396 L HA -0.091 4.249 4.340 0.000 0.000 0.226 396 L C 1.562 178.426 176.870 -0.010 0.000 1.083 396 L CA 2.881 57.735 54.840 0.023 0.000 0.790 396 L CB -1.369 40.723 42.059 0.055 0.000 0.898 396 L HN 0.603 nan 8.230 nan 0.000 0.439 397 H N 0.070 119.070 119.070 -0.116 0.000 3.107 397 H HA 0.310 4.866 4.556 0.000 0.000 0.301 397 H C 0.712 175.896 175.328 -0.240 0.000 0.981 397 H CA 0.388 56.276 56.048 -0.266 0.000 1.443 397 H CB 0.058 29.435 29.762 -0.642 0.000 1.479 397 H HN 0.504 nan 8.280 nan 0.000 0.564 398 A N 4.698 127.117 122.820 -0.667 0.000 2.475 398 A HA -0.157 4.163 4.320 0.000 0.000 0.295 398 A C -0.024 177.435 177.584 -0.210 0.000 1.457 398 A CA 1.325 53.093 52.037 -0.447 0.000 0.734 398 A CB -1.855 16.870 19.000 -0.458 0.000 1.118 398 A HN 0.827 nan 8.150 nan 0.000 0.400 399 M N 0.000 119.507 119.600 -0.155 0.000 2.572 399 M HA 0.000 4.480 4.480 0.000 0.000 0.227 399 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 399 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 399 M HN 0.000 nan 8.290 nan 0.000 0.411