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 1aw2_1_K DATA FIRST_RESID 2 DATA SEQUENCE RHPVVMGNWK LNGSKEMVVD LLNGLNAELE GVTGVDVAVA PPALFVDLAE DATA SEQUENCE RTLTEAGSAI ILGAQNTDLN NSGAFTGDMS PAMLKEFGAT HIIIGHSERR DATA SEQUENCE EYHAESDEFV AKKFAFLKEN GLTPVLCIGE SDAQNEAGET MAVCARQLDA DATA SEQUENCE VINTQGVEAL EGAIIAYEPI WAIGTGKAAT AEDAQRIHAQ IRAHIAEKSE DATA SEQUENCE AVAKNVVIQY GGSVKPENAA AYFAQPDIDG ALVGGAALDA KSFAAIAKAA DATA SEQUENCE AEAK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.352 176.300 0.086 0.000 0.893 2 R CA 0.000 56.150 56.100 0.083 0.000 0.921 2 R CB 0.000 30.347 30.300 0.079 0.000 0.687 3 H N 5.293 124.375 119.070 0.020 0.000 2.975 3 H HA 0.120 4.676 4.556 0.000 0.000 0.303 3 H C -2.012 173.316 175.328 -0.001 0.000 1.023 3 H CA -0.861 55.190 56.048 0.005 0.000 1.473 3 H CB 0.964 30.730 29.762 0.008 0.000 1.498 3 H HN 0.300 nan 8.280 nan 0.000 0.549 4 P HA -0.016 nan 4.420 nan 0.000 0.267 4 P C -0.825 176.457 177.300 -0.030 0.000 1.200 4 P CA -0.165 62.844 63.100 -0.152 0.000 0.772 4 P CB 1.227 32.744 31.700 -0.304 0.000 0.855 5 V N 3.188 123.111 119.914 0.014 0.000 2.525 5 V HA 0.232 4.352 4.120 -0.000 0.000 0.299 5 V C 0.050 176.162 176.094 0.031 0.000 1.034 5 V CA -0.679 61.664 62.300 0.072 0.000 0.863 5 V CB 2.230 34.138 31.823 0.142 0.000 0.999 5 V HN 0.273 nan 8.190 nan 0.000 0.423 6 V N 6.016 125.938 119.914 0.014 0.000 2.378 6 V HA 0.537 4.657 4.120 -0.000 0.000 0.288 6 V C -0.155 176.063 176.094 0.207 0.000 1.016 6 V CA -0.337 61.998 62.300 0.058 0.000 0.840 6 V CB 1.598 33.365 31.823 -0.092 0.000 0.994 6 V HN 0.919 nan 8.190 nan 0.000 0.431 7 M N 3.999 123.760 119.600 0.268 0.000 2.364 7 M HA 0.780 5.260 4.480 -0.000 0.000 0.334 7 M C 0.188 176.666 176.300 0.296 0.000 1.107 7 M CA -0.320 55.143 55.300 0.272 0.000 0.988 7 M CB 1.803 34.500 32.600 0.161 0.000 1.673 7 M HN 0.727 nan 8.290 nan 0.000 0.441 8 G N 2.764 111.651 108.800 0.145 0.000 2.347 8 G HA2 0.261 4.221 3.960 -0.000 0.000 0.314 8 G HA3 0.261 4.221 3.960 -0.000 0.000 0.314 8 G C -1.128 173.781 174.900 0.014 0.000 1.126 8 G CA -0.481 44.538 45.100 -0.135 0.000 0.929 8 G HN 0.733 nan 8.290 nan 0.000 0.441 9 N N 2.514 121.244 118.700 0.050 0.000 2.500 9 N HA 0.135 4.875 4.740 -0.000 0.000 0.236 9 N C 0.494 176.092 175.510 0.146 0.000 1.022 9 N CA -1.136 51.934 53.050 0.033 0.000 0.935 9 N CB 0.523 39.012 38.487 0.003 0.000 1.147 9 N HN 0.494 nan 8.380 nan 0.000 0.512 10 W N 3.729 124.940 121.300 -0.149 0.000 2.595 10 W HA 0.168 4.829 4.660 0.000 0.000 0.257 10 W C 1.242 177.697 176.519 -0.106 0.000 1.267 10 W CA -0.295 56.967 57.345 -0.139 0.000 1.300 10 W CB -0.624 28.757 29.460 -0.132 0.000 1.120 10 W HN 0.568 nan 8.180 nan 0.000 0.618 11 K N -1.539 118.919 120.400 0.096 0.000 1.957 11 K HA -0.306 4.014 4.320 -0.000 0.000 0.155 11 K C -0.172 176.460 176.600 0.054 0.000 1.342 11 K CA 1.450 57.747 56.287 0.017 0.000 0.382 11 K CB -1.742 30.753 32.500 -0.009 0.000 0.664 11 K HN -0.120 nan 8.250 nan 0.000 0.799 12 L N 3.117 124.366 121.223 0.044 0.000 2.783 12 L HA 0.306 4.646 4.340 -0.000 0.000 0.235 12 L C -1.178 175.731 176.870 0.064 0.000 1.260 12 L CA 0.297 55.170 54.840 0.056 0.000 1.184 12 L CB -0.505 41.571 42.059 0.027 0.000 1.472 12 L HN 0.302 nan 8.230 nan 0.000 0.426 13 N N 1.425 120.184 118.700 0.097 0.000 2.369 13 N HA 0.814 5.554 4.740 -0.000 0.000 0.287 13 N C -0.634 174.924 175.510 0.079 0.000 1.067 13 N CA -0.398 52.684 53.050 0.053 0.000 0.888 13 N CB 2.523 41.007 38.487 -0.005 0.000 1.616 13 N HN 0.292 nan 8.380 nan 0.000 0.482 14 G N -0.082 108.703 108.800 -0.026 0.000 2.358 14 G HA2 0.413 4.373 3.960 -0.000 0.000 0.301 14 G HA3 0.413 4.373 3.960 -0.000 0.000 0.301 14 G C -1.548 173.124 174.900 -0.379 0.000 1.539 14 G CA -0.371 44.573 45.100 -0.259 0.000 0.893 14 G HN 0.699 nan 8.290 nan 0.000 0.636 15 S N -0.584 114.708 115.700 -0.680 0.000 2.611 15 S HA 0.573 5.043 4.470 -0.000 0.000 0.268 15 S C 0.658 174.999 174.600 -0.432 0.000 1.156 15 S CA -0.261 57.724 58.200 -0.357 0.000 0.817 15 S CB 1.596 64.716 63.200 -0.133 0.000 1.122 15 S HN 0.678 nan 8.310 nan 0.000 0.466 16 K N 0.807 121.172 120.400 -0.057 0.000 2.097 16 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 16 K C 1.935 178.511 176.600 -0.039 0.000 1.050 16 K CA 1.847 58.148 56.287 0.023 0.000 0.938 16 K CB -0.237 32.339 32.500 0.127 0.000 0.718 16 K HN 0.836 nan 8.250 nan 0.000 0.442 17 E N 1.429 121.597 120.200 -0.052 0.000 2.028 17 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 17 E C 2.196 178.744 176.600 -0.087 0.000 0.984 17 E CA 0.810 57.179 56.400 -0.051 0.000 0.800 17 E CB -0.424 29.251 29.700 -0.042 0.000 0.758 17 E HN 0.110 nan 8.360 nan 0.000 0.448 18 M N 1.671 121.190 119.600 -0.134 0.000 2.073 18 M HA -0.200 4.280 4.480 -0.000 0.000 0.258 18 M C 2.198 178.389 176.300 -0.181 0.000 1.070 18 M CA 1.870 57.063 55.300 -0.177 0.000 1.103 18 M CB -0.205 32.257 32.600 -0.230 0.000 1.321 18 M HN 0.167 nan 8.290 nan 0.000 0.405 19 V N 0.343 120.146 119.914 -0.185 0.000 2.324 19 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 19 V C 2.452 178.557 176.094 0.019 0.000 1.060 19 V CA 1.958 64.233 62.300 -0.041 0.000 1.042 19 V CB -0.939 30.844 31.823 -0.066 0.000 0.650 19 V HN 0.474 nan 8.190 nan 0.000 0.450 20 V N -0.113 119.795 119.914 -0.010 0.000 2.323 20 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 20 V C 2.280 178.372 176.094 -0.003 0.000 1.041 20 V CA 2.035 64.344 62.300 0.014 0.000 1.025 20 V CB -0.716 31.114 31.823 0.012 0.000 0.656 20 V HN 0.520 nan 8.190 nan 0.000 0.451 21 D N 0.239 120.618 120.400 -0.035 0.000 2.108 21 D HA -0.195 4.445 4.640 -0.000 0.000 0.190 21 D C 2.029 178.300 176.300 -0.049 0.000 0.995 21 D CA 1.552 55.526 54.000 -0.043 0.000 0.834 21 D CB -0.615 40.145 40.800 -0.066 0.000 0.967 21 D HN 0.277 nan 8.370 nan 0.000 0.446 22 L N 0.900 122.063 121.223 -0.100 0.000 2.021 22 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 22 L C 2.283 179.138 176.870 -0.025 0.000 1.074 22 L CA 1.573 56.334 54.840 -0.132 0.000 0.760 22 L CB -0.746 41.108 42.059 -0.343 0.000 0.889 22 L HN 0.087 nan 8.230 nan 0.000 0.433 23 L N -0.739 120.514 121.223 0.050 0.000 2.201 23 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 23 L C 2.215 179.129 176.870 0.073 0.000 1.105 23 L CA 0.858 55.769 54.840 0.118 0.000 0.775 23 L CB -0.657 41.496 42.059 0.157 0.000 0.913 23 L HN 0.409 nan 8.230 nan 0.000 0.440 24 N N 0.248 118.973 118.700 0.042 0.000 2.173 24 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 24 N C 1.867 177.393 175.510 0.026 0.000 1.025 24 N CA 1.375 54.444 53.050 0.031 0.000 0.852 24 N CB -0.515 37.984 38.487 0.019 0.000 0.998 24 N HN 0.256 nan 8.380 nan 0.000 0.427 25 G N 2.550 111.358 108.800 0.014 0.000 2.514 25 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 25 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 25 G C 1.469 176.389 174.900 0.033 0.000 1.198 25 G CA 0.396 45.504 45.100 0.012 0.000 0.780 25 G HN 0.169 nan 8.290 nan 0.000 0.565 26 L N 1.237 122.492 121.223 0.053 0.000 2.051 26 L HA -0.155 4.185 4.340 -0.000 0.000 0.214 26 L C 2.474 179.390 176.870 0.077 0.000 1.076 26 L CA 2.232 57.128 54.840 0.095 0.000 0.758 26 L CB -1.272 40.878 42.059 0.152 0.000 0.890 26 L HN 0.275 nan 8.230 nan 0.000 0.433 27 N N -0.554 118.185 118.700 0.064 0.000 2.188 27 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 27 N C 1.755 177.286 175.510 0.034 0.000 1.018 27 N CA 1.415 54.495 53.050 0.050 0.000 0.858 27 N CB 0.030 38.544 38.487 0.045 0.000 0.989 27 N HN 0.362 nan 8.380 nan 0.000 0.426 28 A N 1.164 124.001 122.820 0.029 0.000 1.841 28 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 28 A C 1.994 179.589 177.584 0.017 0.000 1.199 28 A CA 1.571 53.620 52.037 0.019 0.000 0.621 28 A CB -0.789 18.220 19.000 0.015 0.000 0.835 28 A HN 0.324 nan 8.150 nan 0.000 0.445 29 E N 0.223 120.435 120.200 0.020 0.000 2.114 29 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 29 E C 1.701 178.305 176.600 0.008 0.000 1.008 29 E CA 1.179 57.587 56.400 0.014 0.000 0.810 29 E CB -0.534 29.177 29.700 0.019 0.000 0.739 29 E HN 0.675 nan 8.360 nan 0.000 0.456 30 L N 1.392 122.624 121.223 0.014 0.000 2.627 30 L HA 0.081 4.421 4.340 -0.000 0.000 0.232 30 L C 1.117 177.991 176.870 0.007 0.000 1.150 30 L CA -0.214 54.628 54.840 0.004 0.000 0.917 30 L CB -0.190 41.874 42.059 0.009 0.000 1.104 30 L HN -0.018 nan 8.230 nan 0.000 0.445 31 E N 2.044 122.250 120.200 0.010 0.000 2.491 31 E HA -0.030 4.320 4.350 -0.000 0.000 0.250 31 E C 0.820 177.423 176.600 0.005 0.000 1.061 31 E CA 0.672 57.077 56.400 0.009 0.000 0.942 31 E CB 0.350 30.055 29.700 0.009 0.000 0.957 31 E HN 0.423 nan 8.360 nan 0.000 0.480 32 G N 3.700 112.503 108.800 0.006 0.000 2.338 32 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.296 32 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.296 32 G C 0.245 175.145 174.900 0.000 0.000 1.040 32 G CA 0.302 45.404 45.100 0.004 0.000 1.004 32 G HN 0.460 nan 8.290 nan 0.000 0.509 33 V N 1.559 121.471 119.914 -0.003 0.000 2.908 33 V HA 0.174 4.294 4.120 -0.000 0.000 0.369 33 V C 1.439 177.526 176.094 -0.013 0.000 1.259 33 V CA 0.232 62.524 62.300 -0.013 0.000 1.406 33 V CB -0.364 31.445 31.823 -0.023 0.000 1.475 33 V HN 0.550 nan 8.190 nan 0.000 0.587 34 T N 1.246 115.800 114.554 0.000 0.000 2.848 34 T HA 0.280 4.630 4.350 -0.000 0.000 0.340 34 T C 1.480 176.181 174.700 0.002 0.000 1.091 34 T CA 1.261 63.370 62.100 0.015 0.000 1.123 34 T CB 0.471 69.350 68.868 0.018 0.000 1.042 34 T HN 0.932 nan 8.240 nan 0.000 0.544 35 G N 0.001 108.823 108.800 0.037 0.000 2.307 35 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.210 35 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.210 35 G C 0.025 174.765 174.900 -0.266 0.000 1.005 35 G CA -0.124 44.940 45.100 -0.059 0.000 0.634 35 G HN 1.240 nan 8.290 nan 0.000 0.496 36 V N -1.406 118.451 119.914 -0.095 0.000 3.126 36 V HA 0.861 4.981 4.120 -0.000 0.000 0.314 36 V C -1.142 175.084 176.094 0.220 0.000 1.138 36 V CA -1.340 60.907 62.300 -0.088 0.000 1.034 36 V CB 2.071 33.809 31.823 -0.141 0.000 1.075 36 V HN 0.016 nan 8.190 nan 0.000 0.442 37 D N 1.100 121.629 120.400 0.215 0.000 2.381 37 D HA 0.597 5.237 4.640 -0.000 0.000 0.235 37 D C -0.780 175.542 176.300 0.035 0.000 1.068 37 D CA 0.005 54.078 54.000 0.121 0.000 0.832 37 D CB 1.863 42.730 40.800 0.112 0.000 1.101 37 D HN 0.436 nan 8.370 nan 0.000 0.515 38 V N 1.911 121.835 119.914 0.017 0.000 2.394 38 V HA 0.768 4.888 4.120 -0.000 0.000 0.282 38 V C 0.173 176.297 176.094 0.050 0.000 1.031 38 V CA -0.594 61.736 62.300 0.049 0.000 0.881 38 V CB 1.346 33.202 31.823 0.054 0.000 0.982 38 V HN 0.664 nan 8.190 nan 0.000 0.451 39 A N 4.670 127.545 122.820 0.091 0.000 2.401 39 A HA 0.938 5.258 4.320 -0.000 0.000 0.310 39 A C -0.706 176.913 177.584 0.059 0.000 1.075 39 A CA -0.611 51.424 52.037 -0.004 0.000 0.746 39 A CB 2.092 20.992 19.000 -0.166 0.000 1.277 39 A HN 1.265 nan 8.150 nan 0.000 0.425 40 V N -1.324 118.560 119.914 -0.050 0.000 2.628 40 V HA 0.926 5.046 4.120 -0.000 0.000 0.306 40 V C 0.016 175.880 176.094 -0.383 0.000 1.045 40 V CA -0.340 61.847 62.300 -0.190 0.000 0.905 40 V CB 1.419 33.142 31.823 -0.166 0.000 0.997 40 V HN 1.779 nan 8.190 nan 0.000 0.436 41 A N 5.540 128.022 122.820 -0.563 0.000 2.709 41 A HA 0.843 5.163 4.320 -0.000 0.000 0.332 41 A C -2.581 174.583 177.584 -0.701 0.000 1.241 41 A CA -1.517 50.239 52.037 -0.468 0.000 0.782 41 A CB 0.624 19.480 19.000 -0.240 0.000 1.109 41 A HN 0.759 nan 8.150 nan 0.000 0.472 42 P HA 0.474 nan 4.420 nan 0.000 0.280 42 P C -2.951 174.224 177.300 -0.209 0.000 1.272 42 P CA -2.030 60.676 63.100 -0.658 0.000 0.819 42 P CB 0.434 31.658 31.700 -0.794 0.000 1.122 43 P HA -0.023 nan 4.420 nan 0.000 0.267 43 P C 0.907 178.174 177.300 -0.056 0.000 1.200 43 P CA 0.434 63.555 63.100 0.035 0.000 0.772 43 P CB 0.039 31.857 31.700 0.196 0.000 0.855 44 A N 3.506 126.258 122.820 -0.115 0.000 1.927 44 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 44 A C 1.989 179.418 177.584 -0.258 0.000 1.185 44 A CA 1.777 53.707 52.037 -0.178 0.000 0.639 44 A CB -1.602 17.311 19.000 -0.146 0.000 0.820 44 A HN 0.587 nan 8.150 nan 0.000 0.451 45 L N -2.272 118.766 121.223 -0.308 0.000 2.189 45 L HA -0.184 4.156 4.340 -0.000 0.000 0.214 45 L C 1.504 177.958 176.870 -0.695 0.000 1.097 45 L CA 1.073 55.597 54.840 -0.526 0.000 0.764 45 L CB -0.398 41.250 42.059 -0.686 0.000 0.900 45 L HN 0.446 nan 8.230 nan 0.000 0.436 46 F N -2.500 117.367 119.950 -0.138 0.000 2.641 46 F HA 0.110 4.637 4.527 0.000 0.000 0.302 46 F C 1.743 177.415 175.800 -0.213 0.000 1.098 46 F CA -0.131 57.789 58.000 -0.134 0.000 1.318 46 F CB -0.410 38.556 39.000 -0.057 0.000 1.035 46 F HN -0.259 nan 8.300 nan 0.000 0.551 47 V N 0.022 119.800 119.914 -0.226 0.000 2.427 47 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 47 V C 2.435 178.313 176.094 -0.360 0.000 1.051 47 V CA 2.145 64.246 62.300 -0.332 0.000 1.048 47 V CB -0.269 31.264 31.823 -0.484 0.000 0.666 47 V HN 0.355 nan 8.190 nan 0.000 0.456 48 D N 0.118 120.240 120.400 -0.463 0.000 2.092 48 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 48 D C 2.244 178.567 176.300 0.037 0.000 0.994 48 D CA 1.544 55.446 54.000 -0.163 0.000 0.828 48 D CB -0.109 40.664 40.800 -0.044 0.000 0.963 48 D HN 0.357 nan 8.370 nan 0.000 0.450 49 L N 0.454 121.706 121.223 0.049 0.000 2.012 49 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 49 L C 2.708 179.629 176.870 0.085 0.000 1.073 49 L CA 1.571 56.475 54.840 0.107 0.000 0.748 49 L CB -0.491 41.686 42.059 0.197 0.000 0.891 49 L HN 0.064 nan 8.230 nan 0.000 0.431 50 A N -0.398 122.456 122.820 0.056 0.000 1.873 50 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 50 A C 2.195 179.800 177.584 0.035 0.000 1.193 50 A CA 2.156 54.206 52.037 0.023 0.000 0.629 50 A CB -0.797 18.156 19.000 -0.078 0.000 0.826 50 A HN 0.578 nan 8.150 nan 0.000 0.447 51 E N -0.411 119.816 120.200 0.046 0.000 2.070 51 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 51 E C 2.312 178.959 176.600 0.077 0.000 1.004 51 E CA 1.420 57.868 56.400 0.081 0.000 0.805 51 E CB -0.181 29.620 29.700 0.168 0.000 0.744 51 E HN 0.595 nan 8.360 nan 0.000 0.451 52 R N -0.382 120.171 120.500 0.087 0.000 2.081 52 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 52 R C 2.524 178.858 176.300 0.057 0.000 1.131 52 R CA 1.872 58.015 56.100 0.072 0.000 0.960 52 R CB -0.362 29.985 30.300 0.077 0.000 0.856 52 R HN 0.240 nan 8.270 nan 0.000 0.436 53 T N 1.609 116.199 114.554 0.060 0.000 2.708 53 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 53 T C 1.915 176.645 174.700 0.049 0.000 1.037 53 T CA 1.063 63.196 62.100 0.055 0.000 1.146 53 T CB -0.157 68.750 68.868 0.066 0.000 0.865 53 T HN 0.120 nan 8.240 nan 0.000 0.435 54 L N 0.578 121.831 121.223 0.050 0.000 2.046 54 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 54 L C 2.968 179.859 176.870 0.035 0.000 1.077 54 L CA 1.206 56.072 54.840 0.043 0.000 0.747 54 L CB -1.112 40.969 42.059 0.038 0.000 0.896 54 L HN 0.267 nan 8.230 nan 0.000 0.432 55 T N -1.014 113.561 114.554 0.035 0.000 2.746 55 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 55 T C 1.846 176.561 174.700 0.025 0.000 1.039 55 T CA 1.127 63.243 62.100 0.028 0.000 1.142 55 T CB -0.098 68.787 68.868 0.029 0.000 0.866 55 T HN 0.251 nan 8.240 nan 0.000 0.444 56 E N 1.220 121.437 120.200 0.029 0.000 2.023 56 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 56 E C 2.521 179.134 176.600 0.023 0.000 1.003 56 E CA 1.298 57.713 56.400 0.025 0.000 0.809 56 E CB -0.567 29.149 29.700 0.027 0.000 0.755 56 E HN 0.449 nan 8.360 nan 0.000 0.449 57 A N 0.083 122.919 122.820 0.026 0.000 2.194 57 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 57 A C 1.791 179.388 177.584 0.021 0.000 1.162 57 A CA 1.744 53.796 52.037 0.025 0.000 0.674 57 A CB -0.905 18.113 19.000 0.031 0.000 0.789 57 A HN 0.428 nan 8.150 nan 0.000 0.470 58 G N -0.739 108.073 108.800 0.020 0.000 2.187 58 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.261 58 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.261 58 G C 0.534 175.444 174.900 0.016 0.000 1.000 58 G CA 1.094 46.203 45.100 0.016 0.000 0.718 58 G HN 1.369 nan 8.290 nan 0.000 0.519 59 S N -0.720 114.992 115.700 0.021 0.000 2.563 59 S HA 0.486 4.956 4.470 -0.000 0.000 0.269 59 S C 1.593 176.203 174.600 0.017 0.000 1.364 59 S CA 0.855 59.069 58.200 0.024 0.000 1.010 59 S CB 0.900 64.121 63.200 0.034 0.000 0.877 59 S HN 1.658 nan 8.310 nan 0.000 0.549 60 A N 3.207 126.037 122.820 0.017 0.000 2.431 60 A HA 0.397 4.717 4.320 -0.000 0.000 0.239 60 A C 0.663 178.249 177.584 0.004 0.000 1.230 60 A CA -0.418 51.623 52.037 0.008 0.000 0.928 60 A CB -0.228 18.776 19.000 0.007 0.000 1.006 60 A HN 0.771 nan 8.150 nan 0.000 0.520 61 I N 1.537 122.118 120.570 0.018 0.000 2.775 61 I HA -0.019 4.151 4.170 -0.000 0.000 0.290 61 I C -0.059 176.047 176.117 -0.017 0.000 1.203 61 I CA 0.604 61.917 61.300 0.022 0.000 1.433 61 I CB 0.527 38.563 38.000 0.061 0.000 1.354 61 I HN 0.189 nan 8.210 nan 0.000 0.579 62 I N 6.205 126.737 120.570 -0.063 0.000 2.472 62 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 62 I C -0.141 175.907 176.117 -0.116 0.000 1.016 62 I CA -0.518 60.704 61.300 -0.129 0.000 1.348 62 I CB 1.255 39.066 38.000 -0.315 0.000 1.417 62 I HN 0.341 nan 8.210 nan 0.000 0.521 63 L N 5.241 126.410 121.223 -0.091 0.000 2.295 63 L HA 0.732 5.072 4.340 -0.000 0.000 0.285 63 L C 0.127 176.951 176.870 -0.077 0.000 1.035 63 L CA 0.399 55.185 54.840 -0.091 0.000 0.806 63 L CB 1.073 43.100 42.059 -0.053 0.000 1.214 63 L HN 0.678 nan 8.230 nan 0.000 0.426 64 G N 2.757 111.490 108.800 -0.113 0.000 3.105 64 G HA2 0.898 4.858 3.960 -0.000 0.000 0.277 64 G HA3 0.898 4.858 3.960 -0.000 0.000 0.277 64 G C -1.866 172.961 174.900 -0.122 0.000 1.375 64 G CA -0.211 44.851 45.100 -0.062 0.000 0.962 64 G HN 0.969 nan 8.290 nan 0.000 0.541 65 A N -1.378 121.384 122.820 -0.097 0.000 2.587 65 A HA 0.626 4.946 4.320 -0.000 0.000 0.293 65 A C -0.003 177.521 177.584 -0.099 0.000 1.087 65 A CA -0.504 51.461 52.037 -0.121 0.000 0.692 65 A CB 1.377 20.316 19.000 -0.103 0.000 1.291 65 A HN 0.523 nan 8.150 nan 0.000 0.407 66 Q N 0.261 119.997 119.800 -0.107 0.000 2.415 66 Q HA 0.145 4.485 4.340 -0.000 0.000 0.206 66 Q C -0.014 175.943 176.000 -0.071 0.000 0.946 66 Q CA 0.517 56.265 55.803 -0.092 0.000 0.951 66 Q CB 0.020 28.696 28.738 -0.103 0.000 1.026 66 Q HN 0.596 nan 8.270 nan 0.000 0.510 67 N N -1.279 117.379 118.700 -0.070 0.000 4.200 67 N HA 0.088 4.828 4.740 -0.000 0.000 0.224 67 N C -1.879 173.590 175.510 -0.068 0.000 1.298 67 N CA -0.154 52.854 53.050 -0.070 0.000 0.795 67 N CB 0.879 39.322 38.487 -0.074 0.000 1.495 67 N HN -0.053 nan 8.380 nan 0.000 0.442 68 T N -0.339 114.172 114.554 -0.072 0.000 2.821 68 T HA 0.530 4.880 4.350 -0.000 0.000 0.306 68 T C -1.873 172.805 174.700 -0.036 0.000 1.313 68 T CA -0.469 61.607 62.100 -0.039 0.000 1.012 68 T CB 1.088 69.943 68.868 -0.022 0.000 1.298 68 T HN 0.408 nan 8.240 nan 0.000 0.502 69 D N 0.664 121.077 120.400 0.021 0.000 2.616 69 D HA 0.449 5.089 4.640 -0.000 0.000 0.260 69 D C 0.622 176.949 176.300 0.044 0.000 1.158 69 D CA -0.473 53.542 54.000 0.025 0.000 1.085 69 D CB 1.425 42.238 40.800 0.022 0.000 1.222 69 D HN 0.433 nan 8.370 nan 0.000 0.626 70 L N 0.377 121.552 121.223 -0.082 0.000 2.653 70 L HA 0.216 4.556 4.340 -0.000 0.000 0.231 70 L C -0.374 176.059 176.870 -0.728 0.000 1.153 70 L CA 0.185 54.818 54.840 -0.344 0.000 0.933 70 L CB -0.361 41.547 42.059 -0.252 0.000 1.175 70 L HN 0.114 nan 8.230 nan 0.000 0.473 71 N N -2.054 116.432 118.700 -0.357 0.000 2.329 71 N HA 0.269 5.009 4.740 -0.000 0.000 0.282 71 N C 0.072 175.660 175.510 0.130 0.000 1.198 71 N CA -0.724 52.161 53.050 -0.276 0.000 0.790 71 N CB 0.727 38.844 38.487 -0.617 0.000 1.579 71 N HN -0.239 nan 8.380 nan 0.000 0.475 72 N N -0.338 118.502 118.700 0.232 0.000 2.395 72 N HA 0.075 4.815 4.740 -0.000 0.000 0.175 72 N C -0.510 175.093 175.510 0.155 0.000 1.029 72 N CA 0.581 53.753 53.050 0.203 0.000 0.897 72 N CB 0.129 38.731 38.487 0.192 0.000 0.991 72 N HN 0.675 nan 8.380 nan 0.000 0.441 73 S N -2.269 113.542 115.700 0.185 0.000 2.595 73 S HA 0.749 5.219 4.470 -0.000 0.000 0.270 73 S C -0.164 174.621 174.600 0.309 0.000 1.145 73 S CA -0.123 58.197 58.200 0.200 0.000 0.825 73 S CB 2.041 65.318 63.200 0.127 0.000 1.107 73 S HN 0.433 nan 8.310 nan 0.000 0.461 74 G N 0.124 109.062 108.800 0.230 0.000 2.315 74 G HA2 0.526 4.486 3.960 -0.000 0.000 0.296 74 G HA3 0.526 4.486 3.960 -0.000 0.000 0.296 74 G C -0.409 174.373 174.900 -0.197 0.000 1.289 74 G CA -0.176 44.982 45.100 0.096 0.000 0.996 74 G HN 1.943 nan 8.290 nan 0.000 0.487 75 A N -0.081 122.321 122.820 -0.695 0.000 3.004 75 A HA 0.683 5.003 4.320 -0.000 0.000 0.286 75 A C -0.673 176.283 177.584 -1.047 0.000 1.632 75 A CA 0.032 51.669 52.037 -0.666 0.000 1.339 75 A CB -1.141 17.551 19.000 -0.514 0.000 1.136 75 A HN 1.118 nan 8.150 nan 0.000 0.577 76 F N 0.530 120.483 119.950 0.005 0.000 2.769 76 F HA 0.205 4.732 4.527 -0.000 0.000 0.358 76 F C 0.579 176.384 175.800 0.007 0.000 1.285 76 F CA -0.606 57.397 58.000 0.005 0.000 1.199 76 F CB 0.828 39.834 39.000 0.010 0.000 1.558 76 F HN 0.164 nan 8.300 nan 0.000 0.583 77 T N 1.448 116.047 114.554 0.076 0.000 2.831 77 T HA 0.365 4.715 4.350 -0.000 0.000 0.291 77 T C 1.138 175.881 174.700 0.071 0.000 0.981 77 T CA 1.568 63.699 62.100 0.052 0.000 1.174 77 T CB 0.394 69.270 68.868 0.014 0.000 0.929 77 T HN 1.026 nan 8.240 nan 0.000 0.532 78 G N 3.619 112.454 108.800 0.059 0.000 2.175 78 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 78 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 78 G C -0.122 174.807 174.900 0.048 0.000 0.982 78 G CA -0.274 44.852 45.100 0.043 0.000 0.641 78 G HN 0.656 nan 8.290 nan 0.000 0.527 79 D N 0.388 120.838 120.400 0.083 0.000 2.329 79 D HA 0.562 5.202 4.640 -0.000 0.000 0.246 79 D C 0.868 177.198 176.300 0.050 0.000 1.111 79 D CA -0.010 54.033 54.000 0.072 0.000 0.941 79 D CB 0.462 41.323 40.800 0.101 0.000 1.169 79 D HN 0.011 nan 8.370 nan 0.000 0.441 80 M N 1.005 120.623 119.600 0.031 0.000 2.129 80 M HA 0.163 4.643 4.480 -0.000 0.000 0.348 80 M C -0.202 176.125 176.300 0.046 0.000 1.116 80 M CA -0.388 54.923 55.300 0.020 0.000 1.022 80 M CB 0.982 33.576 32.600 -0.010 0.000 1.599 80 M HN 0.243 nan 8.290 nan 0.000 0.449 81 S N 5.101 120.835 115.700 0.057 0.000 2.437 81 S HA 0.474 4.944 4.470 -0.000 0.000 0.305 81 S C -2.035 172.590 174.600 0.042 0.000 1.109 81 S CA -1.444 56.804 58.200 0.080 0.000 1.099 81 S CB 1.488 64.744 63.200 0.094 0.000 1.004 81 S HN 0.379 nan 8.310 nan 0.000 0.475 82 P HA -0.050 nan 4.420 nan 0.000 0.215 82 P C 1.416 178.676 177.300 -0.067 0.000 1.153 82 P CA 1.641 64.686 63.100 -0.092 0.000 0.853 82 P CB 0.047 31.573 31.700 -0.290 0.000 0.788 83 A N -1.321 121.471 122.820 -0.046 0.000 1.972 83 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 83 A C 2.166 179.754 177.584 0.007 0.000 1.169 83 A CA 1.707 53.729 52.037 -0.026 0.000 0.635 83 A CB -1.341 17.657 19.000 -0.003 0.000 0.810 83 A HN 0.125 nan 8.150 nan 0.000 0.446 84 M N -0.958 118.669 119.600 0.045 0.000 2.156 84 M HA -0.013 4.467 4.480 -0.000 0.000 0.264 84 M C 2.082 178.488 176.300 0.177 0.000 1.067 84 M CA 1.102 56.458 55.300 0.095 0.000 1.131 84 M CB -0.376 32.293 32.600 0.116 0.000 1.368 84 M HN 0.370 nan 8.290 nan 0.000 0.416 85 L N 0.059 121.358 121.223 0.126 0.000 2.042 85 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 85 L C 2.328 179.283 176.870 0.141 0.000 1.076 85 L CA 1.421 56.345 54.840 0.141 0.000 0.749 85 L CB -0.512 41.565 42.059 0.030 0.000 0.893 85 L HN 0.251 nan 8.230 nan 0.000 0.432 86 K N -0.295 120.134 120.400 0.048 0.000 2.211 86 K HA -0.219 4.101 4.320 -0.000 0.000 0.204 86 K C 1.901 178.493 176.600 -0.015 0.000 1.047 86 K CA 1.074 57.365 56.287 0.006 0.000 0.935 86 K CB -0.042 32.437 32.500 -0.035 0.000 0.728 86 K HN 0.307 nan 8.250 nan 0.000 0.452 87 E N -0.627 119.542 120.200 -0.050 0.000 2.347 87 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 87 E C 0.403 176.773 176.600 -0.385 0.000 1.008 87 E CA 0.630 56.887 56.400 -0.239 0.000 0.852 87 E CB 0.201 29.681 29.700 -0.367 0.000 0.783 87 E HN 0.242 nan 8.360 nan 0.000 0.505 88 F N -1.313 118.620 119.950 -0.029 0.000 2.653 88 F HA 0.301 4.828 4.527 -0.000 0.000 0.304 88 F C 1.469 177.251 175.800 -0.030 0.000 1.092 88 F CA 0.366 58.349 58.000 -0.028 0.000 1.279 88 F CB 1.309 40.289 39.000 -0.033 0.000 1.044 88 F HN 0.044 nan 8.300 nan 0.000 0.564 89 G N 0.562 109.421 108.800 0.099 0.000 2.205 89 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.261 89 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.261 89 G C 0.637 175.567 174.900 0.051 0.000 0.980 89 G CA -0.099 45.034 45.100 0.055 0.000 0.632 89 G HN 0.643 nan 8.290 nan 0.000 0.533 90 A N -0.045 122.817 122.820 0.069 0.000 2.555 90 A HA 0.591 4.911 4.320 -0.000 0.000 0.233 90 A C 1.457 179.061 177.584 0.033 0.000 1.060 90 A CA 2.099 54.155 52.037 0.031 0.000 0.759 90 A CB 0.206 19.214 19.000 0.014 0.000 0.995 90 A HN 1.784 nan 8.150 nan 0.000 0.506 91 T N -2.240 112.352 114.554 0.065 0.000 3.177 91 T HA 0.195 4.545 4.350 -0.000 0.000 0.267 91 T C 0.150 174.891 174.700 0.068 0.000 0.858 91 T CA 0.132 62.277 62.100 0.075 0.000 0.846 91 T CB -0.217 68.738 68.868 0.144 0.000 1.256 91 T HN 0.719 nan 8.240 nan 0.000 0.601 92 H N 1.862 120.892 119.070 -0.067 0.000 2.638 92 H HA 0.477 5.033 4.556 0.000 0.000 0.303 92 H C -0.915 174.368 175.328 -0.075 0.000 1.034 92 H CA -0.811 55.197 56.048 -0.065 0.000 1.225 92 H CB 1.121 30.858 29.762 -0.042 0.000 1.394 92 H HN 0.184 nan 8.280 nan 0.000 0.477 93 I N 5.481 126.021 120.570 -0.050 0.000 2.354 93 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 93 I C 0.634 176.721 176.117 -0.050 0.000 1.007 93 I CA -0.772 60.493 61.300 -0.058 0.000 1.167 93 I CB 0.835 38.780 38.000 -0.091 0.000 1.320 93 I HN 0.459 nan 8.210 nan 0.000 0.458 94 I N 7.370 127.925 120.570 -0.025 0.000 2.587 94 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 94 I C 0.448 176.563 176.117 -0.004 0.000 1.134 94 I CA 0.351 61.654 61.300 0.005 0.000 1.410 94 I CB 0.152 38.160 38.000 0.014 0.000 1.392 94 I HN 0.499 nan 8.210 nan 0.000 0.545 95 I N 2.151 122.728 120.570 0.013 0.000 2.730 95 I HA 0.770 4.940 4.170 -0.000 0.000 0.298 95 I C 0.727 176.864 176.117 0.034 0.000 1.089 95 I CA -0.776 60.523 61.300 -0.001 0.000 1.041 95 I CB 2.091 40.075 38.000 -0.027 0.000 1.235 95 I HN 0.729 nan 8.210 nan 0.000 0.423 96 G N 2.687 111.497 108.800 0.017 0.000 2.184 96 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 96 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 96 G C 0.450 175.377 174.900 0.045 0.000 0.975 96 G CA 0.548 45.664 45.100 0.026 0.000 0.642 96 G HN 1.107 nan 8.290 nan 0.000 0.536 97 H N 1.525 120.589 119.070 -0.010 0.000 3.092 97 H HA 0.140 4.696 4.556 -0.000 0.000 0.332 97 H C 2.172 177.490 175.328 -0.017 0.000 1.029 97 H CA 1.388 57.427 56.048 -0.014 0.000 1.376 97 H CB 0.803 30.566 29.762 0.001 0.000 1.329 97 H HN 0.474 nan 8.280 nan 0.000 0.598 98 S N 2.945 118.414 115.700 -0.385 0.000 2.420 98 S HA -0.193 4.277 4.470 -0.000 0.000 0.237 98 S C 1.450 176.021 174.600 -0.047 0.000 1.023 98 S CA 1.674 59.750 58.200 -0.206 0.000 0.991 98 S CB -0.093 62.921 63.200 -0.310 0.000 0.792 98 S HN 0.779 nan 8.310 nan 0.000 0.488 99 E N 0.605 120.942 120.200 0.229 0.000 2.112 99 E HA 0.024 4.374 4.350 -0.000 0.000 0.190 99 E C 2.522 179.270 176.600 0.248 0.000 0.979 99 E CA 0.591 57.119 56.400 0.214 0.000 0.814 99 E CB -0.005 29.944 29.700 0.414 0.000 0.762 99 E HN 0.419 nan 8.360 nan 0.000 0.460 100 R N 0.797 121.470 120.500 0.287 0.000 2.075 100 R HA 0.040 4.380 4.340 -0.000 0.000 0.226 100 R C 2.213 178.645 176.300 0.219 0.000 1.114 100 R CA 0.736 57.043 56.100 0.346 0.000 0.972 100 R CB -0.416 30.033 30.300 0.249 0.000 0.869 100 R HN 0.144 nan 8.270 nan 0.000 0.437 101 R N 0.686 121.252 120.500 0.109 0.000 2.083 101 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 101 R C 2.259 178.560 176.300 0.001 0.000 1.137 101 R CA 1.222 57.357 56.100 0.059 0.000 0.951 101 R CB -0.154 30.152 30.300 0.010 0.000 0.851 101 R HN 0.330 nan 8.270 nan 0.000 0.434 102 E N -0.166 119.965 120.200 -0.114 0.000 2.016 102 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 102 E C 1.887 178.361 176.600 -0.210 0.000 0.985 102 E CA 1.308 57.562 56.400 -0.244 0.000 0.802 102 E CB 0.014 29.406 29.700 -0.512 0.000 0.762 102 E HN 0.287 nan 8.360 nan 0.000 0.448 103 Y N -0.337 119.921 120.300 -0.069 0.000 2.243 103 Y HA -0.073 4.477 4.550 -0.000 0.000 0.293 103 Y C 2.220 177.940 175.900 -0.300 0.000 1.124 103 Y CA 1.022 58.993 58.100 -0.215 0.000 1.159 103 Y CB -0.331 37.923 38.460 -0.343 0.000 1.008 103 Y HN 0.209 nan 8.280 nan 0.000 0.527 104 H N -0.496 118.703 119.070 0.214 0.000 2.529 104 H HA 0.484 5.040 4.556 -0.000 0.000 0.277 104 H C 1.274 176.684 175.328 0.138 0.000 1.004 104 H CA 0.436 56.582 56.048 0.163 0.000 1.167 104 H CB -0.047 29.815 29.762 0.167 0.000 1.445 104 H HN 0.214 nan 8.280 nan 0.000 0.554 105 A N 1.650 124.568 122.820 0.163 0.000 2.745 105 A HA -0.245 4.075 4.320 -0.000 0.000 0.296 105 A C 0.288 177.980 177.584 0.182 0.000 1.500 105 A CA 0.631 52.743 52.037 0.125 0.000 0.766 105 A CB -1.986 17.067 19.000 0.088 0.000 1.030 105 A HN 0.533 nan 8.150 nan 0.000 0.489 106 E N 0.963 121.306 120.200 0.237 0.000 2.316 106 E HA 0.379 4.729 4.350 -0.000 0.000 0.275 106 E C 0.815 177.550 176.600 0.225 0.000 1.029 106 E CA 0.440 57.044 56.400 0.339 0.000 0.871 106 E CB 0.835 30.686 29.700 0.250 0.000 1.022 106 E HN 0.851 nan 8.360 nan 0.000 0.418 107 S N 2.075 117.937 115.700 0.271 0.000 2.713 107 S HA 0.166 4.636 4.470 -0.000 0.000 0.283 107 S C 0.564 175.253 174.600 0.148 0.000 1.161 107 S CA -0.797 57.501 58.200 0.164 0.000 0.999 107 S CB 1.367 64.647 63.200 0.132 0.000 1.039 107 S HN 0.344 nan 8.310 nan 0.000 0.548 108 D N 1.157 121.611 120.400 0.089 0.000 2.104 108 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 108 D C 1.981 178.328 176.300 0.080 0.000 0.994 108 D CA 1.597 55.634 54.000 0.061 0.000 0.830 108 D CB -0.183 40.637 40.800 0.034 0.000 0.959 108 D HN 0.765 nan 8.370 nan 0.000 0.452 109 E N 0.311 120.569 120.200 0.098 0.000 2.107 109 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 109 E C 2.137 178.850 176.600 0.189 0.000 0.982 109 E CA 0.304 56.767 56.400 0.106 0.000 0.809 109 E CB -0.745 29.001 29.700 0.077 0.000 0.756 109 E HN 0.267 nan 8.360 nan 0.000 0.459 110 F N 2.740 122.703 119.950 0.020 0.000 2.051 110 F HA -0.144 4.383 4.527 0.000 0.000 0.296 110 F C 2.300 178.125 175.800 0.042 0.000 1.122 110 F CA 0.717 58.730 58.000 0.023 0.000 1.201 110 F CB -0.691 38.323 39.000 0.023 0.000 0.978 110 F HN -0.204 nan 8.300 nan 0.000 0.472 111 V N 0.711 120.631 119.914 0.010 0.000 2.469 111 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 111 V C 2.750 178.866 176.094 0.037 0.000 1.064 111 V CA 1.719 63.970 62.300 -0.082 0.000 1.066 111 V CB -1.689 30.125 31.823 -0.016 0.000 0.667 111 V HN 0.469 nan 8.190 nan 0.000 0.461 112 A N -0.507 122.359 122.820 0.076 0.000 1.930 112 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 112 A C 2.309 179.983 177.584 0.150 0.000 1.175 112 A CA 1.690 53.783 52.037 0.093 0.000 0.627 112 A CB -0.355 18.667 19.000 0.036 0.000 0.815 112 A HN 0.532 nan 8.150 nan 0.000 0.443 113 K N -0.078 120.401 120.400 0.132 0.000 2.057 113 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 113 K C 2.040 178.723 176.600 0.138 0.000 1.050 113 K CA 1.484 57.852 56.287 0.135 0.000 0.935 113 K CB -0.140 32.452 32.500 0.153 0.000 0.715 113 K HN 0.409 nan 8.250 nan 0.000 0.439 114 K N 0.194 120.632 120.400 0.064 0.000 2.032 114 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 114 K C 1.996 178.658 176.600 0.104 0.000 1.048 114 K CA 1.471 57.782 56.287 0.039 0.000 0.927 114 K CB -0.301 32.118 32.500 -0.135 0.000 0.712 114 K HN 0.046 nan 8.250 nan 0.000 0.441 115 F N 1.809 121.756 119.950 -0.006 0.000 2.065 115 F HA -0.311 4.216 4.527 -0.000 0.000 0.298 115 F C 2.254 178.067 175.800 0.021 0.000 1.112 115 F CA 1.780 59.779 58.000 -0.003 0.000 1.212 115 F CB -0.487 38.511 39.000 -0.003 0.000 0.975 115 F HN 0.016 nan 8.300 nan 0.000 0.476 116 A N -0.433 122.602 122.820 0.358 0.000 1.902 116 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 116 A C 2.137 179.830 177.584 0.183 0.000 1.181 116 A CA 1.564 53.758 52.037 0.262 0.000 0.623 116 A CB -1.510 17.625 19.000 0.226 0.000 0.818 116 A HN 0.497 nan 8.150 nan 0.000 0.443 117 F N 0.494 120.448 119.950 0.006 0.000 2.146 117 F HA -0.064 4.463 4.527 0.000 0.000 0.298 117 F C 1.928 177.687 175.800 -0.067 0.000 1.096 117 F CA 1.108 59.091 58.000 -0.028 0.000 1.275 117 F CB -0.450 38.531 39.000 -0.032 0.000 1.008 117 F HN 0.129 nan 8.300 nan 0.000 0.480 118 L N 0.049 121.183 121.223 -0.148 0.000 2.012 118 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 118 L C 2.509 179.210 176.870 -0.282 0.000 1.073 118 L CA 1.705 56.373 54.840 -0.286 0.000 0.748 118 L CB -0.658 41.236 42.059 -0.274 0.000 0.891 118 L HN 0.061 nan 8.230 nan 0.000 0.431 119 K N -0.275 119.981 120.400 -0.241 0.000 2.147 119 K HA -0.229 4.091 4.320 -0.000 0.000 0.205 119 K C 1.952 178.476 176.600 -0.128 0.000 1.049 119 K CA 1.275 57.450 56.287 -0.185 0.000 0.936 119 K CB -0.101 32.326 32.500 -0.122 0.000 0.722 119 K HN 0.316 nan 8.250 nan 0.000 0.446 120 E N 0.702 120.835 120.200 -0.112 0.000 2.268 120 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 120 E C 1.106 177.606 176.600 -0.167 0.000 0.995 120 E CA 0.576 56.926 56.400 -0.083 0.000 0.836 120 E CB 0.228 29.932 29.700 0.006 0.000 0.763 120 E HN 0.228 nan 8.360 nan 0.000 0.491 121 N N -0.696 117.836 118.700 -0.280 0.000 2.230 121 N HA 0.031 4.771 4.740 -0.000 0.000 0.202 121 N C 0.479 175.874 175.510 -0.192 0.000 1.119 121 N CA 0.724 53.602 53.050 -0.287 0.000 0.851 121 N CB 1.390 39.599 38.487 -0.463 0.000 0.990 121 N HN 0.237 nan 8.380 nan 0.000 0.497 122 G N 0.756 109.461 108.800 -0.158 0.000 2.143 122 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.248 122 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.248 122 G C -0.052 174.767 174.900 -0.134 0.000 0.991 122 G CA 0.027 45.054 45.100 -0.122 0.000 0.689 122 G HN 0.141 nan 8.290 nan 0.000 0.522 123 L N 0.056 121.173 121.223 -0.177 0.000 2.365 123 L HA 0.691 5.031 4.340 -0.000 0.000 0.267 123 L C 0.730 177.457 176.870 -0.239 0.000 1.033 123 L CA -0.128 54.601 54.840 -0.184 0.000 0.802 123 L CB 1.051 42.996 42.059 -0.191 0.000 1.267 123 L HN 0.068 nan 8.230 nan 0.000 0.457 124 T N 3.128 117.511 114.554 -0.286 0.000 2.770 124 T HA 0.390 4.740 4.350 -0.000 0.000 0.297 124 T C -2.435 172.038 174.700 -0.378 0.000 0.997 124 T CA -1.116 60.752 62.100 -0.386 0.000 0.949 124 T CB 1.345 69.841 68.868 -0.619 0.000 0.941 124 T HN 0.324 nan 8.240 nan 0.000 0.457 125 P HA 0.324 nan 4.420 nan 0.000 0.278 125 P C -0.752 176.432 177.300 -0.192 0.000 1.238 125 P CA -0.490 62.394 63.100 -0.360 0.000 0.794 125 P CB 1.044 32.315 31.700 -0.715 0.000 0.955 126 V N 4.010 123.877 119.914 -0.080 0.000 2.315 126 V HA 0.092 4.212 4.120 -0.000 0.000 0.265 126 V C 0.246 176.374 176.094 0.057 0.000 1.019 126 V CA -0.715 61.593 62.300 0.013 0.000 0.824 126 V CB 0.703 32.549 31.823 0.038 0.000 1.072 126 V HN 0.398 nan 8.190 nan 0.000 0.448 127 L N 4.819 126.113 121.223 0.118 0.000 2.500 127 L HA 0.324 4.664 4.340 -0.000 0.000 0.272 127 L C 0.093 177.014 176.870 0.085 0.000 1.149 127 L CA 0.650 55.581 54.840 0.152 0.000 0.897 127 L CB 0.125 42.353 42.059 0.282 0.000 1.178 127 L HN 0.600 nan 8.230 nan 0.000 0.473 128 C N 6.926 126.254 119.300 0.045 0.000 2.330 128 C HA 0.652 5.112 4.460 -0.000 0.000 0.344 128 C C 0.457 175.428 174.990 -0.031 0.000 1.273 128 C CA -0.990 58.018 59.018 -0.016 0.000 1.879 128 C CB -0.406 27.288 27.740 -0.078 0.000 2.376 128 C HN 0.834 nan 8.230 nan 0.000 0.534 129 I N 0.706 121.255 120.570 -0.035 0.000 3.108 129 I HA 1.041 5.211 4.170 -0.000 0.000 0.312 129 I C -0.092 175.994 176.117 -0.052 0.000 1.095 129 I CA -0.572 60.722 61.300 -0.009 0.000 1.000 129 I CB 2.291 40.321 38.000 0.049 0.000 1.229 129 I HN 0.801 nan 8.210 nan 0.000 0.454 130 G N 2.176 110.979 108.800 0.005 0.000 2.368 130 G HA2 0.266 4.226 3.960 -0.000 0.000 0.301 130 G HA3 0.266 4.226 3.960 -0.000 0.000 0.301 130 G C -1.819 173.114 174.900 0.056 0.000 1.640 130 G CA -0.668 44.411 45.100 -0.035 0.000 0.941 130 G HN 1.022 nan 8.290 nan 0.000 0.695 131 E N 0.858 121.170 120.200 0.188 0.000 2.222 131 E HA 0.711 5.061 4.350 -0.000 0.000 0.272 131 E C 0.257 176.987 176.600 0.218 0.000 0.982 131 E CA -0.286 56.227 56.400 0.189 0.000 0.842 131 E CB 1.835 31.662 29.700 0.212 0.000 1.144 131 E HN 0.586 nan 8.360 nan 0.000 0.397 132 S N 0.623 116.407 115.700 0.140 0.000 2.626 132 S HA -0.030 4.440 4.470 -0.000 0.000 0.257 132 S C 0.810 175.532 174.600 0.204 0.000 1.288 132 S CA 0.412 58.690 58.200 0.129 0.000 0.980 132 S CB 0.698 63.935 63.200 0.062 0.000 0.975 132 S HN 0.637 nan 8.310 nan 0.000 0.577 133 D N 0.521 121.026 120.400 0.175 0.000 2.117 133 D HA 0.029 4.669 4.640 -0.000 0.000 0.198 133 D C 1.872 178.222 176.300 0.084 0.000 0.982 133 D CA 1.742 55.855 54.000 0.188 0.000 0.828 133 D CB -0.442 40.442 40.800 0.140 0.000 0.967 133 D HN 0.525 nan 8.370 nan 0.000 0.464 134 A N -0.192 122.661 122.820 0.055 0.000 2.016 134 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 134 A C 2.068 179.655 177.584 0.006 0.000 1.162 134 A CA 0.893 52.943 52.037 0.021 0.000 0.662 134 A CB -0.419 18.593 19.000 0.019 0.000 0.812 134 A HN 0.296 nan 8.150 nan 0.000 0.450 135 Q N -0.719 119.092 119.800 0.019 0.000 2.297 135 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 135 Q C 1.804 177.787 176.000 -0.028 0.000 0.962 135 Q CA 1.294 57.101 55.803 0.006 0.000 0.879 135 Q CB -0.197 28.559 28.738 0.029 0.000 0.947 135 Q HN 0.764 nan 8.270 nan 0.000 0.462 136 N N 0.417 119.082 118.700 -0.058 0.000 2.251 136 N HA -0.135 4.605 4.740 -0.000 0.000 0.181 136 N C 1.558 176.953 175.510 -0.193 0.000 1.019 136 N CA 0.793 53.719 53.050 -0.207 0.000 0.862 136 N CB 0.283 38.502 38.487 -0.446 0.000 0.992 136 N HN 0.027 nan 8.380 nan 0.000 0.429 137 E N 0.424 120.553 120.200 -0.117 0.000 2.077 137 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 137 E C 1.589 178.146 176.600 -0.072 0.000 0.989 137 E CA 1.071 57.419 56.400 -0.088 0.000 0.800 137 E CB -0.583 29.091 29.700 -0.042 0.000 0.746 137 E HN 0.494 nan 8.360 nan 0.000 0.452 138 A N 0.190 122.977 122.820 -0.055 0.000 2.239 138 A HA 0.182 4.502 4.320 -0.000 0.000 0.209 138 A C 1.554 179.108 177.584 -0.051 0.000 1.171 138 A CA 1.028 53.039 52.037 -0.042 0.000 0.768 138 A CB -0.582 18.402 19.000 -0.027 0.000 0.790 138 A HN 0.263 nan 8.150 nan 0.000 0.478 139 G N -0.318 108.436 108.800 -0.076 0.000 2.273 139 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 139 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 139 G C 0.140 175.007 174.900 -0.055 0.000 1.047 139 G CA 0.571 45.625 45.100 -0.076 0.000 0.869 139 G HN 0.689 nan 8.290 nan 0.000 0.502 140 E N -0.778 119.394 120.200 -0.047 0.000 2.501 140 E HA 0.112 4.462 4.350 -0.000 0.000 0.200 140 E C 2.050 178.641 176.600 -0.015 0.000 1.016 140 E CA 0.353 56.737 56.400 -0.027 0.000 0.921 140 E CB 0.157 29.848 29.700 -0.015 0.000 1.034 140 E HN 0.385 nan 8.360 nan 0.000 0.468 141 T N 1.554 116.096 114.554 -0.021 0.000 2.649 141 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 141 T C 1.678 176.385 174.700 0.011 0.000 1.036 141 T CA 1.290 63.401 62.100 0.018 0.000 1.157 141 T CB -0.038 68.832 68.868 0.003 0.000 0.861 141 T HN 0.169 nan 8.240 nan 0.000 0.445 142 M N 0.279 119.864 119.600 -0.026 0.000 2.447 142 M HA 0.244 4.724 4.480 -0.000 0.000 0.264 142 M C 2.686 178.948 176.300 -0.063 0.000 1.095 142 M CA 0.538 55.807 55.300 -0.052 0.000 1.125 142 M CB -1.310 31.260 32.600 -0.050 0.000 1.389 142 M HN 0.316 nan 8.290 nan 0.000 0.459 143 A N 0.197 122.995 122.820 -0.037 0.000 1.858 143 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 143 A C 2.372 179.933 177.584 -0.038 0.000 1.190 143 A CA 1.785 53.802 52.037 -0.034 0.000 0.617 143 A CB -0.969 18.021 19.000 -0.018 0.000 0.827 143 A HN 0.244 nan 8.150 nan 0.000 0.443 144 V N -0.504 119.401 119.914 -0.015 0.000 2.255 144 V HA -0.357 3.763 4.120 -0.000 0.000 0.247 144 V C 2.690 178.776 176.094 -0.014 0.000 1.051 144 V CA 2.220 64.520 62.300 -0.000 0.000 1.018 144 V CB -1.185 30.659 31.823 0.034 0.000 0.641 144 V HN 0.715 nan 8.190 nan 0.000 0.445 145 C N 0.189 119.481 119.300 -0.013 0.000 2.422 145 C HA -0.014 4.446 4.460 -0.000 0.000 0.279 145 C C 3.051 177.949 174.990 -0.153 0.000 1.305 145 C CA 0.532 59.529 59.018 -0.035 0.000 1.757 145 C CB -1.438 26.291 27.740 -0.019 0.000 1.962 145 C HN 0.639 nan 8.230 nan 0.000 0.499 146 A N 0.448 123.126 122.820 -0.238 0.000 1.898 146 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 146 A C 2.316 179.764 177.584 -0.227 0.000 1.181 146 A CA 1.475 53.231 52.037 -0.467 0.000 0.620 146 A CB -0.588 18.161 19.000 -0.418 0.000 0.819 146 A HN 0.627 nan 8.150 nan 0.000 0.442 147 R N -0.276 120.158 120.500 -0.111 0.000 2.070 147 R HA -0.191 4.149 4.340 -0.000 0.000 0.232 147 R C 2.353 178.628 176.300 -0.040 0.000 1.138 147 R CA 2.018 58.089 56.100 -0.049 0.000 0.936 147 R CB -0.420 29.864 30.300 -0.026 0.000 0.839 147 R HN 0.677 nan 8.270 nan 0.000 0.429 148 Q N 0.001 119.778 119.800 -0.038 0.000 2.234 148 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 148 Q C 1.972 177.944 176.000 -0.046 0.000 0.980 148 Q CA 1.139 56.925 55.803 -0.028 0.000 0.869 148 Q CB -0.028 28.703 28.738 -0.013 0.000 0.912 148 Q HN 0.237 nan 8.270 nan 0.000 0.436 149 L N 0.518 121.702 121.223 -0.064 0.000 2.162 149 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 149 L C 1.346 178.188 176.870 -0.047 0.000 1.086 149 L CA 1.555 56.357 54.840 -0.065 0.000 0.778 149 L CB -0.078 41.947 42.059 -0.057 0.000 0.928 149 L HN 0.041 nan 8.230 nan 0.000 0.446 150 D N -0.419 119.977 120.400 -0.007 0.000 2.264 150 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 150 D C 2.144 178.434 176.300 -0.018 0.000 0.966 150 D CA 1.061 55.076 54.000 0.025 0.000 0.864 150 D CB 0.123 40.961 40.800 0.063 0.000 0.933 150 D HN 0.363 nan 8.370 nan 0.000 0.499 151 A N 0.209 123.008 122.820 -0.034 0.000 2.070 151 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 151 A C 2.315 179.859 177.584 -0.067 0.000 1.159 151 A CA 1.004 53.021 52.037 -0.033 0.000 0.656 151 A CB -0.126 18.862 19.000 -0.020 0.000 0.800 151 A HN 0.166 nan 8.150 nan 0.000 0.453 152 V N -0.514 119.319 119.914 -0.135 0.000 2.521 152 V HA -0.046 4.074 4.120 -0.000 0.000 0.239 152 V C 2.295 178.293 176.094 -0.159 0.000 1.053 152 V CA 1.076 63.237 62.300 -0.231 0.000 1.073 152 V CB -0.529 30.958 31.823 -0.560 0.000 0.746 152 V HN 0.515 nan 8.190 nan 0.000 0.476 153 I N 1.028 121.522 120.570 -0.127 0.000 2.163 153 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 153 I C 1.704 177.799 176.117 -0.037 0.000 1.085 153 I CA 2.015 63.274 61.300 -0.068 0.000 1.347 153 I CB -0.606 37.379 38.000 -0.025 0.000 1.044 153 I HN 0.397 nan 8.210 nan 0.000 0.408 154 N N -0.334 118.352 118.700 -0.023 0.000 2.567 154 N HA -0.040 4.700 4.740 -0.000 0.000 0.195 154 N C 0.899 176.403 175.510 -0.010 0.000 1.242 154 N CA 0.347 53.391 53.050 -0.010 0.000 0.884 154 N CB 0.246 38.734 38.487 0.002 0.000 1.007 154 N HN 0.366 nan 8.380 nan 0.000 0.450 155 T N -0.655 113.889 114.554 -0.017 0.000 3.358 155 T HA 0.040 4.390 4.350 -0.000 0.000 0.263 155 T C 1.446 176.147 174.700 0.001 0.000 0.998 155 T CA 0.053 62.151 62.100 -0.004 0.000 1.130 155 T CB 0.344 69.211 68.868 -0.000 0.000 1.165 155 T HN 0.044 nan 8.240 nan 0.000 0.426 156 Q N 0.703 120.498 119.800 -0.008 0.000 2.354 156 Q HA 0.418 4.758 4.340 -0.000 0.000 0.203 156 Q C 0.806 176.809 176.000 0.006 0.000 0.933 156 Q CA 0.441 56.251 55.803 0.011 0.000 0.901 156 Q CB 0.514 29.266 28.738 0.023 0.000 1.007 156 Q HN 0.560 nan 8.270 nan 0.000 0.495 157 G N 0.226 109.017 108.800 -0.015 0.000 2.785 157 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 157 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 157 G C 0.512 175.402 174.900 -0.015 0.000 1.155 157 G CA -0.467 44.626 45.100 -0.012 0.000 0.760 157 G HN 0.070 nan 8.290 nan 0.000 0.624 158 V N 0.667 120.570 119.914 -0.018 0.000 2.257 158 V HA -0.342 3.778 4.120 -0.000 0.000 0.257 158 V C 2.745 178.844 176.094 0.008 0.000 1.077 158 V CA 2.919 65.211 62.300 -0.014 0.000 1.063 158 V CB -0.864 30.950 31.823 -0.016 0.000 0.664 158 V HN 0.873 nan 8.190 nan 0.000 0.450 159 E N 1.367 121.577 120.200 0.016 0.000 2.108 159 E HA -0.331 4.019 4.350 -0.000 0.000 0.203 159 E C 2.426 179.061 176.600 0.058 0.000 1.022 159 E CA 1.926 58.345 56.400 0.032 0.000 0.823 159 E CB -0.970 28.747 29.700 0.029 0.000 0.744 159 E HN 0.707 nan 8.360 nan 0.000 0.456 160 A N 1.533 124.392 122.820 0.066 0.000 2.023 160 A HA -0.209 4.111 4.320 -0.000 0.000 0.223 160 A C 2.306 180.034 177.584 0.239 0.000 1.180 160 A CA 1.580 53.702 52.037 0.142 0.000 0.659 160 A CB -0.935 18.133 19.000 0.113 0.000 0.817 160 A HN 0.262 nan 8.150 nan 0.000 0.466 161 L N 0.539 121.849 121.223 0.145 0.000 2.610 161 L HA -0.029 4.311 4.340 -0.000 0.000 0.232 161 L C 0.638 177.605 176.870 0.161 0.000 1.149 161 L CA -0.014 54.950 54.840 0.206 0.000 0.872 161 L CB -0.728 41.389 42.059 0.097 0.000 0.992 161 L HN 0.586 nan 8.230 nan 0.000 0.447 162 E N 1.303 121.575 120.200 0.119 0.000 2.491 162 E HA 0.106 4.456 4.350 -0.000 0.000 0.250 162 E C 0.818 177.452 176.600 0.056 0.000 1.061 162 E CA 0.409 56.853 56.400 0.073 0.000 0.942 162 E CB 0.005 29.739 29.700 0.056 0.000 0.957 162 E HN 0.278 nan 8.360 nan 0.000 0.480 163 G N 2.254 111.079 108.800 0.042 0.000 2.272 163 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.280 163 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.280 163 G C 0.021 174.906 174.900 -0.025 0.000 1.067 163 G CA 0.083 45.187 45.100 0.007 0.000 0.902 163 G HN 0.973 nan 8.290 nan 0.000 0.500 164 A N -0.909 121.926 122.820 0.024 0.000 2.479 164 A HA 0.939 5.259 4.320 -0.000 0.000 0.296 164 A C -0.294 177.321 177.584 0.052 0.000 1.121 164 A CA -0.823 51.219 52.037 0.007 0.000 0.743 164 A CB 1.520 20.622 19.000 0.169 0.000 1.323 164 A HN 0.758 nan 8.150 nan 0.000 0.415 165 I N 0.502 121.098 120.570 0.044 0.000 2.603 165 I HA 0.485 4.655 4.170 -0.000 0.000 0.300 165 I C -0.869 175.317 176.117 0.115 0.000 1.017 165 I CA -0.461 60.889 61.300 0.084 0.000 1.098 165 I CB 1.941 39.988 38.000 0.077 0.000 1.279 165 I HN 0.480 nan 8.210 nan 0.000 0.437 166 I N 4.180 124.821 120.570 0.118 0.000 2.569 166 I HA 0.666 4.836 4.170 -0.000 0.000 0.296 166 I C -0.369 175.806 176.117 0.095 0.000 1.028 166 I CA -0.586 60.778 61.300 0.106 0.000 1.082 166 I CB 2.072 40.123 38.000 0.086 0.000 1.264 166 I HN 0.583 nan 8.210 nan 0.000 0.429 167 A N 5.134 127.998 122.820 0.073 0.000 2.353 167 A HA 0.492 4.812 4.320 -0.000 0.000 0.299 167 A C -1.492 176.102 177.584 0.017 0.000 1.089 167 A CA -0.395 51.678 52.037 0.060 0.000 0.736 167 A CB 0.741 19.767 19.000 0.044 0.000 1.195 167 A HN 0.616 nan 8.150 nan 0.000 0.447 168 Y N 2.171 122.425 120.300 -0.078 0.000 2.383 168 Y HA 0.437 4.987 4.550 -0.000 0.000 0.344 168 Y C -0.022 175.813 175.900 -0.107 0.000 0.986 168 Y CA -0.263 57.786 58.100 -0.085 0.000 1.175 168 Y CB 0.727 39.115 38.460 -0.121 0.000 1.152 168 Y HN 0.671 nan 8.280 nan 0.000 0.511 169 E N 9.046 128.714 120.200 -0.886 0.000 2.055 169 E HA 0.206 4.556 4.350 -0.000 0.000 0.274 169 E C -2.483 173.535 176.600 -0.969 0.000 0.949 169 E CA -2.245 53.662 56.400 -0.821 0.000 0.775 169 E CB 0.886 30.265 29.700 -0.536 0.000 1.097 169 E HN 0.473 nan 8.360 nan 0.000 0.404 170 P HA 0.093 nan 4.420 nan 0.000 0.244 170 P C 0.384 177.216 177.300 -0.781 0.000 1.769 170 P CA 0.051 62.693 63.100 -0.763 0.000 1.102 170 P CB -0.068 31.223 31.700 -0.682 0.000 1.937 171 I N 1.529 121.842 120.570 -0.430 0.000 2.335 171 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 171 I C 2.421 178.436 176.117 -0.170 0.000 1.129 171 I CA 1.269 62.412 61.300 -0.263 0.000 1.402 171 I CB -0.823 37.098 38.000 -0.131 0.000 1.069 171 I HN 0.322 nan 8.210 nan 0.000 0.424 172 W N 2.315 123.599 121.300 -0.026 0.000 2.321 172 W HA -0.055 4.604 4.660 -0.000 0.000 0.306 172 W C 1.489 178.016 176.519 0.013 0.000 1.217 172 W CA 0.541 57.889 57.345 0.004 0.000 1.257 172 W CB -1.416 28.063 29.460 0.032 0.000 1.145 172 W HN 0.097 nan 8.180 nan 0.000 0.509 173 A N 1.374 123.861 122.820 -0.554 0.000 2.296 173 A HA 0.482 4.802 4.320 -0.000 0.000 0.276 173 A C 0.401 177.845 177.584 -0.234 0.000 1.356 173 A CA 0.582 52.374 52.037 -0.409 0.000 0.825 173 A CB -0.081 18.425 19.000 -0.823 0.000 1.308 173 A HN 0.439 nan 8.150 nan 0.000 0.515 174 I N -2.116 118.358 120.570 -0.160 0.000 5.918 174 I HA -0.117 4.053 4.170 -0.000 0.000 0.126 174 I C 0.975 177.069 176.117 -0.038 0.000 1.819 174 I CA 0.430 61.668 61.300 -0.103 0.000 2.037 174 I CB -1.628 36.303 38.000 -0.114 0.000 3.410 174 I HN 1.816 nan 8.210 nan 0.000 0.169 175 G N 3.612 112.399 108.800 -0.021 0.000 2.343 175 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.264 175 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.264 175 G C 0.812 175.723 174.900 0.017 0.000 0.989 175 G CA 1.458 46.558 45.100 0.001 0.000 0.627 175 G HN 1.312 nan 8.290 nan 0.000 0.549 176 T N -1.192 113.377 114.554 0.025 0.000 3.565 176 T HA 0.431 4.781 4.350 -0.000 0.000 0.248 176 T C 2.272 177.010 174.700 0.064 0.000 1.033 176 T CA 1.285 63.414 62.100 0.047 0.000 0.952 176 T CB -0.451 68.455 68.868 0.064 0.000 1.072 176 T HN 2.226 nan 8.240 nan 0.000 0.609 177 G N 1.188 110.019 108.800 0.052 0.000 2.322 177 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 177 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 177 G C 0.235 175.187 174.900 0.086 0.000 0.992 177 G CA 0.386 45.521 45.100 0.059 0.000 0.624 177 G HN 0.638 nan 8.290 nan 0.000 0.543 178 K N 0.988 121.458 120.400 0.117 0.000 2.185 178 K HA 0.797 5.117 4.320 -0.000 0.000 0.271 178 K C 0.313 177.008 176.600 0.158 0.000 1.013 178 K CA 0.350 56.757 56.287 0.199 0.000 0.943 178 K CB 1.487 34.192 32.500 0.342 0.000 0.998 178 K HN 0.939 nan 8.250 nan 0.000 0.468 179 A N 0.802 123.763 122.820 0.236 0.000 2.475 179 A HA 0.757 5.077 4.320 -0.000 0.000 0.301 179 A C -1.116 176.651 177.584 0.305 0.000 1.059 179 A CA -0.686 51.450 52.037 0.166 0.000 0.710 179 A CB 1.581 20.660 19.000 0.131 0.000 1.288 179 A HN 0.629 nan 8.150 nan 0.000 0.408 180 A N 0.910 123.849 122.820 0.199 0.000 2.312 180 A HA 0.850 5.170 4.320 -0.000 0.000 0.328 180 A C 0.461 178.208 177.584 0.272 0.000 1.158 180 A CA 0.222 52.476 52.037 0.361 0.000 0.821 180 A CB 0.533 19.709 19.000 0.294 0.000 1.170 180 A HN 1.812 nan 8.150 nan 0.000 0.490 181 T N -1.912 112.768 114.554 0.209 0.000 2.938 181 T HA 0.610 4.960 4.350 -0.000 0.000 0.285 181 T C 1.082 175.738 174.700 -0.074 0.000 1.028 181 T CA 0.022 62.154 62.100 0.052 0.000 1.005 181 T CB 1.400 70.271 68.868 0.006 0.000 1.157 181 T HN 1.279 nan 8.240 nan 0.000 0.550 182 A N 0.130 122.688 122.820 -0.437 0.000 2.070 182 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 182 A C 2.150 179.579 177.584 -0.259 0.000 1.159 182 A CA 1.008 52.666 52.037 -0.632 0.000 0.656 182 A CB -0.768 17.704 19.000 -0.880 0.000 0.800 182 A HN 0.840 nan 8.150 nan 0.000 0.453 183 E N 0.500 120.606 120.200 -0.157 0.000 2.076 183 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 183 E C 1.323 177.909 176.600 -0.022 0.000 0.979 183 E CA 1.115 57.467 56.400 -0.080 0.000 0.807 183 E CB -0.438 29.227 29.700 -0.059 0.000 0.761 183 E HN 0.548 nan 8.360 nan 0.000 0.454 184 D N 1.274 121.693 120.400 0.031 0.000 2.087 184 D HA -0.133 4.507 4.640 -0.000 0.000 0.192 184 D C 1.929 178.301 176.300 0.119 0.000 0.993 184 D CA 1.793 55.860 54.000 0.112 0.000 0.828 184 D CB -0.454 40.496 40.800 0.250 0.000 0.968 184 D HN 0.136 nan 8.370 nan 0.000 0.448 185 A N 0.758 123.637 122.820 0.098 0.000 1.884 185 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 185 A C 2.187 179.774 177.584 0.006 0.000 1.197 185 A CA 2.702 54.772 52.037 0.054 0.000 0.637 185 A CB -0.947 17.861 19.000 -0.320 0.000 0.827 185 A HN 0.264 nan 8.150 nan 0.000 0.450 186 Q N -0.128 119.626 119.800 -0.077 0.000 2.124 186 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 186 Q C 2.149 178.157 176.000 0.013 0.000 0.977 186 Q CA 2.056 57.822 55.803 -0.061 0.000 0.850 186 Q CB -0.362 28.331 28.738 -0.074 0.000 0.901 186 Q HN 0.663 nan 8.270 nan 0.000 0.429 187 R N 0.069 120.576 120.500 0.012 0.000 2.088 187 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 187 R C 2.224 178.534 176.300 0.016 0.000 1.136 187 R CA 2.137 58.244 56.100 0.012 0.000 0.926 187 R CB -0.648 29.657 30.300 0.009 0.000 0.837 187 R HN 0.459 nan 8.270 nan 0.000 0.429 188 I N 0.073 120.647 120.570 0.007 0.000 2.151 188 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 188 I C 2.421 178.513 176.117 -0.042 0.000 1.080 188 I CA 1.659 62.909 61.300 -0.084 0.000 1.339 188 I CB -0.713 37.133 38.000 -0.257 0.000 1.039 188 I HN 0.402 nan 8.210 nan 0.000 0.409 189 H N 0.348 119.364 119.070 -0.091 0.000 2.489 189 H HA -0.062 4.494 4.556 0.000 0.000 0.293 189 H C 2.302 177.634 175.328 0.005 0.000 1.066 189 H CA 0.976 57.015 56.048 -0.015 0.000 1.305 189 H CB 0.221 30.020 29.762 0.063 0.000 1.386 189 H HN 0.418 nan 8.280 nan 0.000 0.551 190 A N 0.984 123.877 122.820 0.123 0.000 1.930 190 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 190 A C 2.313 179.928 177.584 0.052 0.000 1.176 190 A CA 0.673 52.755 52.037 0.076 0.000 0.632 190 A CB -0.110 18.919 19.000 0.049 0.000 0.819 190 A HN 0.371 nan 8.150 nan 0.000 0.445 191 Q N -0.233 119.584 119.800 0.028 0.000 2.084 191 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 191 Q C 2.114 178.136 176.000 0.037 0.000 0.978 191 Q CA 1.520 57.335 55.803 0.020 0.000 0.844 191 Q CB -0.405 28.326 28.738 -0.012 0.000 0.898 191 Q HN 0.729 nan 8.270 nan 0.000 0.426 192 I N 0.654 121.227 120.570 0.005 0.000 2.142 192 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 192 I C 2.789 178.953 176.117 0.078 0.000 1.078 192 I CA 1.237 62.546 61.300 0.014 0.000 1.343 192 I CB -0.336 37.635 38.000 -0.049 0.000 1.046 192 I HN 0.128 nan 8.210 nan 0.000 0.405 193 R N 0.968 121.509 120.500 0.069 0.000 2.083 193 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 193 R C 2.385 178.728 176.300 0.071 0.000 1.137 193 R CA 1.764 57.910 56.100 0.076 0.000 0.951 193 R CB -0.343 30.006 30.300 0.082 0.000 0.851 193 R HN 0.407 nan 8.270 nan 0.000 0.434 194 A N 0.347 123.209 122.820 0.069 0.000 1.940 194 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 194 A C 2.109 179.728 177.584 0.058 0.000 1.176 194 A CA 1.741 53.811 52.037 0.054 0.000 0.631 194 A CB -1.019 18.011 19.000 0.050 0.000 0.814 194 A HN 0.591 nan 8.150 nan 0.000 0.446 195 H N -0.170 118.900 119.070 -0.001 0.000 2.421 195 H HA -0.044 4.512 4.556 -0.000 0.000 0.298 195 H C 1.791 177.117 175.328 -0.005 0.000 1.087 195 H CA 1.815 57.860 56.048 -0.005 0.000 1.330 195 H CB -0.014 29.742 29.762 -0.010 0.000 1.388 195 H HN 0.519 nan 8.280 nan 0.000 0.526 196 I N 0.278 120.868 120.570 0.034 0.000 2.480 196 I HA -0.095 4.075 4.170 -0.000 0.000 0.251 196 I C 2.843 178.938 176.117 -0.037 0.000 1.124 196 I CA 0.715 62.011 61.300 -0.006 0.000 1.444 196 I CB -0.342 37.690 38.000 0.054 0.000 1.098 196 I HN 0.162 nan 8.210 nan 0.000 0.428 197 A N 0.321 123.133 122.820 -0.013 0.000 2.125 197 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 197 A C 2.257 179.819 177.584 -0.036 0.000 1.156 197 A CA 1.468 53.498 52.037 -0.013 0.000 0.671 197 A CB -0.603 18.400 19.000 0.005 0.000 0.794 197 A HN 0.497 nan 8.150 nan 0.000 0.459 198 E N -0.192 119.963 120.200 -0.075 0.000 2.152 198 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 198 E C 1.463 178.009 176.600 -0.089 0.000 0.983 198 E CA 0.960 57.305 56.400 -0.091 0.000 0.818 198 E CB 0.069 29.678 29.700 -0.151 0.000 0.758 198 E HN 0.490 nan 8.360 nan 0.000 0.467 199 K N -0.330 120.009 120.400 -0.101 0.000 2.202 199 K HA 0.103 4.423 4.320 -0.000 0.000 0.201 199 K C 0.796 177.371 176.600 -0.042 0.000 1.051 199 K CA 0.296 56.539 56.287 -0.074 0.000 0.977 199 K CB 0.951 33.400 32.500 -0.084 0.000 0.792 199 K HN -0.067 nan 8.250 nan 0.000 0.469 200 S N 0.220 115.900 115.700 -0.034 0.000 2.592 200 S HA 0.254 4.724 4.470 -0.000 0.000 0.275 200 S C -0.353 174.244 174.600 -0.006 0.000 1.169 200 S CA -0.572 57.619 58.200 -0.014 0.000 0.958 200 S CB 1.875 65.071 63.200 -0.006 0.000 1.095 200 S HN 0.113 nan 8.310 nan 0.000 0.471 201 E N 2.688 122.887 120.200 -0.001 0.000 2.250 201 E HA 0.188 4.538 4.350 -0.000 0.000 0.192 201 E C 2.062 178.671 176.600 0.015 0.000 0.986 201 E CA 0.937 57.341 56.400 0.007 0.000 0.849 201 E CB 0.007 29.710 29.700 0.006 0.000 0.797 201 E HN 0.750 nan 8.360 nan 0.000 0.482 202 A N 0.543 123.371 122.820 0.014 0.000 1.858 202 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 202 A C 2.374 179.972 177.584 0.025 0.000 1.190 202 A CA 1.202 53.250 52.037 0.018 0.000 0.617 202 A CB -0.770 18.239 19.000 0.015 0.000 0.827 202 A HN 0.125 nan 8.150 nan 0.000 0.443 203 V N 0.033 119.961 119.914 0.023 0.000 2.233 203 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 203 V C 3.108 179.225 176.094 0.039 0.000 1.050 203 V CA 2.213 64.532 62.300 0.031 0.000 1.010 203 V CB -1.417 30.422 31.823 0.027 0.000 0.637 203 V HN 0.640 nan 8.190 nan 0.000 0.444 204 A N 1.098 123.938 122.820 0.033 0.000 1.903 204 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 204 A C 2.234 179.848 177.584 0.050 0.000 1.191 204 A CA 2.653 54.715 52.037 0.042 0.000 0.638 204 A CB -0.629 18.390 19.000 0.033 0.000 0.823 204 A HN 0.771 nan 8.150 nan 0.000 0.451 205 K N -0.711 119.714 120.400 0.042 0.000 2.283 205 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 205 K C 1.279 177.911 176.600 0.053 0.000 1.048 205 K CA 1.666 57.980 56.287 0.046 0.000 0.948 205 K CB -0.407 32.115 32.500 0.036 0.000 0.742 205 K HN 0.598 nan 8.250 nan 0.000 0.458 206 N N 0.720 119.452 118.700 0.052 0.000 2.409 206 N HA -0.007 4.733 4.740 -0.000 0.000 0.174 206 N C -0.124 175.427 175.510 0.069 0.000 1.037 206 N CA -0.073 53.011 53.050 0.057 0.000 0.898 206 N CB 0.683 39.198 38.487 0.048 0.000 1.010 206 N HN -0.029 nan 8.380 nan 0.000 0.445 207 V N 2.514 122.471 119.914 0.073 0.000 2.485 207 V HA 0.038 4.158 4.120 -0.000 0.000 0.287 207 V C 0.009 176.165 176.094 0.102 0.000 1.022 207 V CA -0.120 62.231 62.300 0.085 0.000 1.067 207 V CB 0.462 32.336 31.823 0.085 0.000 0.967 207 V HN -0.140 nan 8.190 nan 0.000 0.479 208 V N 8.835 128.814 119.914 0.108 0.000 2.521 208 V HA 0.256 4.376 4.120 -0.000 0.000 0.286 208 V C 0.413 176.595 176.094 0.146 0.000 1.034 208 V CA 0.179 62.557 62.300 0.129 0.000 1.045 208 V CB 0.958 32.858 31.823 0.128 0.000 0.974 208 V HN 0.699 nan 8.190 nan 0.000 0.480 209 I N 5.730 126.414 120.570 0.190 0.000 2.466 209 I HA 0.326 4.496 4.170 -0.000 0.000 0.279 209 I C 0.057 176.384 176.117 0.350 0.000 1.033 209 I CA -0.402 61.025 61.300 0.211 0.000 1.123 209 I CB 1.342 39.466 38.000 0.207 0.000 1.237 209 I HN 0.654 nan 8.210 nan 0.000 0.460 210 Q N 3.912 123.891 119.800 0.298 0.000 2.312 210 Q HA 0.276 4.616 4.340 -0.000 0.000 0.236 210 Q C -1.019 175.290 176.000 0.515 0.000 0.965 210 Q CA -0.491 55.534 55.803 0.371 0.000 0.894 210 Q CB 1.658 30.541 28.738 0.242 0.000 1.225 210 Q HN 0.465 nan 8.270 nan 0.000 0.478 211 Y N -0.314 120.228 120.300 0.403 0.000 2.328 211 Y HA 0.445 4.995 4.550 0.000 0.000 0.337 211 Y C 0.584 176.567 175.900 0.137 0.000 1.008 211 Y CA -0.773 57.546 58.100 0.365 0.000 1.129 211 Y CB 1.208 39.776 38.460 0.179 0.000 1.185 211 Y HN 0.732 nan 8.280 nan 0.000 0.476 212 G N 3.885 112.326 108.800 -0.598 0.000 3.434 212 G HA2 0.287 4.247 3.960 -0.000 0.000 0.258 212 G HA3 0.287 4.247 3.960 -0.000 0.000 0.258 212 G C 0.527 174.941 174.900 -0.810 0.000 1.128 212 G CA 0.162 44.921 45.100 -0.568 0.000 0.792 212 G HN 0.981 nan 8.290 nan 0.000 0.539 213 G N 0.015 107.868 108.800 -1.578 0.000 2.508 213 G HA2 0.354 4.314 3.960 -0.000 0.000 0.278 213 G HA3 0.354 4.314 3.960 -0.000 0.000 0.278 213 G C 0.186 174.842 174.900 -0.406 0.000 1.389 213 G CA -0.082 44.504 45.100 -0.858 0.000 1.050 213 G HN 0.245 nan 8.290 nan 0.000 0.522 214 S N -0.839 114.757 115.700 -0.172 0.000 2.414 214 S HA 0.387 4.857 4.470 -0.000 0.000 0.290 214 S C -0.256 174.320 174.600 -0.040 0.000 1.160 214 S CA -0.616 57.534 58.200 -0.084 0.000 1.069 214 S CB -0.387 62.785 63.200 -0.047 0.000 1.012 214 S HN 0.434 nan 8.310 nan 0.000 0.510 215 V N 6.799 126.680 119.914 -0.055 0.000 2.495 215 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 215 V C -0.126 175.987 176.094 0.030 0.000 1.031 215 V CA -0.810 61.458 62.300 -0.053 0.000 0.871 215 V CB 1.772 33.520 31.823 -0.125 0.000 0.988 215 V HN 0.826 nan 8.190 nan 0.000 0.432 216 K N 3.873 124.307 120.400 0.056 0.000 2.395 216 K HA 0.522 4.842 4.320 -0.000 0.000 0.245 216 K C -2.209 174.433 176.600 0.070 0.000 1.017 216 K CA -1.871 54.454 56.287 0.064 0.000 0.852 216 K CB 1.678 34.210 32.500 0.054 0.000 1.311 216 K HN 0.126 nan 8.250 nan 0.000 0.452 217 P HA -0.256 nan 4.420 nan 0.000 0.218 217 P C 0.184 177.516 177.300 0.053 0.000 1.154 217 P CA 1.567 64.703 63.100 0.060 0.000 0.872 217 P CB 0.155 31.882 31.700 0.046 0.000 0.790 218 E N -1.353 118.874 120.200 0.044 0.000 2.338 218 E HA 0.145 4.495 4.350 -0.000 0.000 0.231 218 E C 0.175 176.797 176.600 0.036 0.000 1.231 218 E CA 0.000 56.420 56.400 0.033 0.000 1.490 218 E CB -0.904 28.809 29.700 0.023 0.000 1.360 218 E HN 0.382 nan 8.360 nan 0.000 0.435 219 N N 0.085 118.820 118.700 0.060 0.000 2.765 219 N HA 0.127 4.867 4.740 -0.000 0.000 0.256 219 N C 1.560 177.126 175.510 0.092 0.000 0.985 219 N CA 0.400 53.518 53.050 0.114 0.000 0.980 219 N CB -0.029 38.606 38.487 0.246 0.000 1.701 219 N HN 0.131 nan 8.380 nan 0.000 0.683 220 A N 1.684 124.528 122.820 0.040 0.000 1.913 220 A HA -0.353 3.967 4.320 -0.000 0.000 0.236 220 A C 2.157 179.611 177.584 -0.216 0.000 1.760 220 A CA 2.833 54.785 52.037 -0.142 0.000 0.740 220 A CB -1.341 17.727 19.000 0.113 0.000 0.847 220 A HN 0.450 nan 8.150 nan 0.000 0.508 221 A N -1.518 121.305 122.820 0.006 0.000 2.067 221 A HA 0.370 4.690 4.320 -0.000 0.000 0.217 221 A C 2.402 179.954 177.584 -0.053 0.000 1.156 221 A CA 1.697 53.764 52.037 0.049 0.000 0.683 221 A CB -0.797 18.243 19.000 0.068 0.000 0.808 221 A HN 1.357 nan 8.150 nan 0.000 0.455 222 A N -1.170 121.564 122.820 -0.144 0.000 1.930 222 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 222 A C 2.024 179.380 177.584 -0.380 0.000 1.175 222 A CA 1.384 53.264 52.037 -0.261 0.000 0.627 222 A CB -0.638 18.152 19.000 -0.350 0.000 0.815 222 A HN 0.543 nan 8.150 nan 0.000 0.443 223 Y N -1.340 118.764 120.300 -0.326 0.000 2.176 223 Y HA -0.044 4.506 4.550 0.000 0.000 0.291 223 Y C 1.845 177.568 175.900 -0.295 0.000 1.122 223 Y CA 1.295 59.139 58.100 -0.428 0.000 1.128 223 Y CB -0.612 37.449 38.460 -0.665 0.000 1.005 223 Y HN 0.309 nan 8.280 nan 0.000 0.509 224 F N -0.414 119.610 119.950 0.123 0.000 2.664 224 F HA -0.018 4.509 4.527 -0.000 0.000 0.297 224 F C 2.035 177.839 175.800 0.008 0.000 1.164 224 F CA 0.330 58.363 58.000 0.055 0.000 1.472 224 F CB -1.354 37.674 39.000 0.047 0.000 1.108 224 F HN 0.034 nan 8.300 nan 0.000 0.596 225 A N -1.321 121.557 122.820 0.097 0.000 1.943 225 A HA -0.001 4.319 4.320 -0.000 0.000 0.213 225 A C 1.429 179.020 177.584 0.012 0.000 1.181 225 A CA 0.135 52.192 52.037 0.034 0.000 0.653 225 A CB -0.239 18.745 19.000 -0.027 0.000 0.833 225 A HN 0.077 nan 8.150 nan 0.000 0.451 226 Q N 0.326 120.117 119.800 -0.014 0.000 2.315 226 Q HA 0.075 4.415 4.340 -0.000 0.000 0.289 226 Q C -1.702 174.306 176.000 0.014 0.000 1.044 226 Q CA -1.578 54.209 55.803 -0.027 0.000 0.920 226 Q CB 0.258 28.951 28.738 -0.076 0.000 1.214 226 Q HN 0.334 nan 8.270 nan 0.000 0.392 227 P HA -0.105 nan 4.420 nan 0.000 0.223 227 P C -0.088 177.243 177.300 0.053 0.000 1.151 227 P CA 1.133 64.253 63.100 0.032 0.000 0.787 227 P CB 0.544 32.258 31.700 0.024 0.000 0.788 228 D N -0.608 119.822 120.400 0.050 0.000 2.398 228 D HA 0.174 4.814 4.640 -0.000 0.000 0.210 228 D C 0.724 177.111 176.300 0.146 0.000 1.094 228 D CA 0.064 54.127 54.000 0.105 0.000 0.839 228 D CB 0.905 41.780 40.800 0.126 0.000 0.963 228 D HN 0.270 nan 8.370 nan 0.000 0.506 229 I N 2.079 122.666 120.570 0.030 0.000 2.297 229 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 229 I C 0.108 176.349 176.117 0.208 0.000 1.033 229 I CA -0.211 61.099 61.300 0.017 0.000 1.253 229 I CB 1.241 39.196 38.000 -0.075 0.000 1.396 229 I HN -0.312 nan 8.210 nan 0.000 0.476 230 D N 5.459 126.013 120.400 0.258 0.000 2.424 230 D HA 0.357 4.997 4.640 -0.000 0.000 0.220 230 D C 0.698 177.068 176.300 0.116 0.000 1.150 230 D CA 0.244 54.347 54.000 0.172 0.000 0.831 230 D CB 1.254 42.144 40.800 0.149 0.000 0.981 230 D HN 0.808 nan 8.370 nan 0.000 0.500 231 G N -0.192 108.741 108.800 0.222 0.000 2.352 231 G HA2 0.493 4.453 3.960 -0.000 0.000 0.283 231 G HA3 0.493 4.453 3.960 -0.000 0.000 0.283 231 G C -1.783 173.393 174.900 0.460 0.000 1.308 231 G CA -0.203 44.948 45.100 0.085 0.000 0.892 231 G HN 0.297 nan 8.290 nan 0.000 0.504 232 A N -1.165 121.862 122.820 0.345 0.000 2.549 232 A HA 0.783 5.103 4.320 -0.000 0.000 0.297 232 A C -1.513 176.214 177.584 0.239 0.000 1.061 232 A CA -0.460 51.795 52.037 0.364 0.000 0.690 232 A CB 1.912 21.208 19.000 0.492 0.000 1.287 232 A HN 1.947 nan 8.150 nan 0.000 0.402 233 L N 2.907 124.221 121.223 0.151 0.000 2.272 233 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 233 L C -0.873 176.061 176.870 0.107 0.000 1.045 233 L CA -0.208 54.710 54.840 0.130 0.000 0.842 233 L CB 1.005 43.113 42.059 0.082 0.000 1.224 233 L HN 0.459 nan 8.230 nan 0.000 0.430 234 V N 5.510 125.536 119.914 0.187 0.000 2.465 234 V HA 0.536 4.656 4.120 -0.000 0.000 0.279 234 V C 0.957 177.098 176.094 0.078 0.000 1.045 234 V CA 0.249 62.650 62.300 0.169 0.000 0.938 234 V CB 0.818 32.868 31.823 0.379 0.000 0.986 234 V HN 0.862 nan 8.190 nan 0.000 0.467 235 G N 3.086 111.910 108.800 0.041 0.000 2.722 235 G HA2 0.279 4.239 3.960 -0.000 0.000 0.201 235 G HA3 0.279 4.239 3.960 -0.000 0.000 0.201 235 G C 1.406 176.299 174.900 -0.011 0.000 1.926 235 G CA 0.505 45.615 45.100 0.015 0.000 0.872 235 G HN 0.891 nan 8.290 nan 0.000 0.581 236 G N 0.946 109.738 108.800 -0.014 0.000 2.469 236 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.219 236 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.219 236 G C 2.003 176.882 174.900 -0.035 0.000 1.150 236 G CA 1.944 47.025 45.100 -0.032 0.000 0.763 236 G HN 0.846 nan 8.290 nan 0.000 0.561 237 A N 0.915 123.748 122.820 0.020 0.000 2.070 237 A HA 0.296 4.616 4.320 -0.000 0.000 0.220 237 A C 2.692 180.315 177.584 0.065 0.000 1.159 237 A CA 1.967 54.048 52.037 0.073 0.000 0.656 237 A CB -0.531 18.563 19.000 0.157 0.000 0.800 237 A HN 0.870 nan 8.150 nan 0.000 0.453 238 A N -1.085 121.680 122.820 -0.092 0.000 2.121 238 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 238 A C 1.610 178.871 177.584 -0.538 0.000 1.154 238 A CA 1.149 52.872 52.037 -0.523 0.000 0.679 238 A CB -0.278 18.407 19.000 -0.525 0.000 0.795 238 A HN 0.367 nan 8.150 nan 0.000 0.458 239 L N -0.679 120.317 121.223 -0.379 0.000 2.558 239 L HA 0.206 4.546 4.340 -0.000 0.000 0.225 239 L C 0.116 176.798 176.870 -0.314 0.000 1.128 239 L CA 0.613 55.179 54.840 -0.458 0.000 0.868 239 L CB -0.616 41.247 42.059 -0.328 0.000 1.006 239 L HN 0.405 nan 8.230 nan 0.000 0.454 240 D N -1.573 118.725 120.400 -0.170 0.000 2.492 240 D HA 0.477 5.117 4.640 -0.000 0.000 0.248 240 D C 1.093 177.392 176.300 -0.001 0.000 1.101 240 D CA 0.162 54.111 54.000 -0.085 0.000 0.840 240 D CB 1.654 42.431 40.800 -0.039 0.000 1.209 240 D HN 0.014 nan 8.370 nan 0.000 0.524 241 A N 4.608 127.418 122.820 -0.017 0.000 1.917 241 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 241 A C 1.980 179.607 177.584 0.071 0.000 1.182 241 A CA 1.263 53.328 52.037 0.047 0.000 0.633 241 A CB -0.327 18.680 19.000 0.010 0.000 0.819 241 A HN 0.536 nan 8.150 nan 0.000 0.448 242 K N 0.245 120.667 120.400 0.037 0.000 1.973 242 K HA -0.076 4.244 4.320 -0.000 0.000 0.212 242 K C 2.355 178.983 176.600 0.047 0.000 1.047 242 K CA 1.653 57.959 56.287 0.032 0.000 0.937 242 K CB -1.037 31.472 32.500 0.016 0.000 0.721 242 K HN 0.513 nan 8.250 nan 0.000 0.440 243 S N 1.321 117.056 115.700 0.059 0.000 2.365 243 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 243 S C 1.856 176.528 174.600 0.120 0.000 1.039 243 S CA 1.366 59.613 58.200 0.078 0.000 1.033 243 S CB -0.482 62.766 63.200 0.080 0.000 0.887 243 S HN 0.263 nan 8.310 nan 0.000 0.447 244 F N 2.473 122.428 119.950 0.008 0.000 2.186 244 F HA 0.078 4.605 4.527 -0.000 0.000 0.299 244 F C 2.383 178.208 175.800 0.042 0.000 1.090 244 F CA 0.530 58.548 58.000 0.029 0.000 1.307 244 F CB -0.814 38.196 39.000 0.017 0.000 1.019 244 F HN 0.173 nan 8.300 nan 0.000 0.489 245 A N 0.300 123.086 122.820 -0.057 0.000 1.898 245 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 245 A C 2.457 179.968 177.584 -0.121 0.000 1.181 245 A CA 1.666 53.632 52.037 -0.118 0.000 0.620 245 A CB -1.522 17.467 19.000 -0.018 0.000 0.819 245 A HN 0.453 nan 8.150 nan 0.000 0.442 246 A N 0.524 123.312 122.820 -0.052 0.000 1.849 246 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 246 A C 2.091 179.665 177.584 -0.016 0.000 1.202 246 A CA 1.821 53.848 52.037 -0.017 0.000 0.629 246 A CB -0.877 18.133 19.000 0.017 0.000 0.834 246 A HN 0.529 nan 8.150 nan 0.000 0.447 247 I N -0.264 120.295 120.570 -0.018 0.000 2.248 247 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 247 I C 2.896 178.994 176.117 -0.032 0.000 1.107 247 I CA 1.157 62.497 61.300 0.066 0.000 1.373 247 I CB -0.471 37.580 38.000 0.085 0.000 1.055 247 I HN 0.404 nan 8.210 nan 0.000 0.418 248 A N 1.045 123.713 122.820 -0.254 0.000 1.873 248 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 248 A C 2.347 179.822 177.584 -0.182 0.000 1.186 248 A CA 1.478 53.340 52.037 -0.292 0.000 0.616 248 A CB -0.386 18.397 19.000 -0.362 0.000 0.823 248 A HN 0.309 nan 8.150 nan 0.000 0.442 249 K N -0.121 120.211 120.400 -0.113 0.000 2.009 249 K HA -0.096 4.224 4.320 -0.000 0.000 0.210 249 K C 2.348 178.926 176.600 -0.036 0.000 1.049 249 K CA 1.229 57.476 56.287 -0.066 0.000 0.929 249 K CB -0.431 32.047 32.500 -0.036 0.000 0.714 249 K HN 0.416 nan 8.250 nan 0.000 0.440 250 A N 1.676 124.512 122.820 0.028 0.000 1.903 250 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 250 A C 2.406 180.057 177.584 0.112 0.000 1.191 250 A CA 2.300 54.407 52.037 0.118 0.000 0.638 250 A CB -0.937 18.204 19.000 0.235 0.000 0.823 250 A HN 0.394 nan 8.150 nan 0.000 0.451 251 A N -0.612 122.166 122.820 -0.069 0.000 1.969 251 A HA 0.229 4.549 4.320 -0.000 0.000 0.218 251 A C 2.471 179.895 177.584 -0.267 0.000 1.169 251 A CA 1.922 53.688 52.037 -0.453 0.000 0.635 251 A CB -0.915 17.301 19.000 -1.306 0.000 0.810 251 A HN 1.071 nan 8.150 nan 0.000 0.445 252 A N 0.997 123.695 122.820 -0.202 0.000 1.845 252 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 252 A C 1.954 179.474 177.584 -0.107 0.000 1.195 252 A CA 1.940 53.877 52.037 -0.166 0.000 0.616 252 A CB -0.706 18.220 19.000 -0.124 0.000 0.832 252 A HN 0.742 nan 8.150 nan 0.000 0.443 253 E N 0.061 120.226 120.200 -0.059 0.000 2.015 253 E HA 0.060 4.410 4.350 -0.000 0.000 0.191 253 E C 2.030 178.622 176.600 -0.014 0.000 0.991 253 E CA 1.177 57.559 56.400 -0.029 0.000 0.802 253 E CB -0.743 28.951 29.700 -0.009 0.000 0.759 253 E HN 0.417 nan 8.360 nan 0.000 0.447 254 A N 0.916 123.745 122.820 0.014 0.000 2.009 254 A HA -0.197 4.123 4.320 -0.000 0.000 0.222 254 A C 1.369 178.968 177.584 0.025 0.000 1.175 254 A CA 1.655 53.720 52.037 0.047 0.000 0.651 254 A CB -0.456 18.624 19.000 0.134 0.000 0.815 254 A HN 0.091 nan 8.150 nan 0.000 0.459 255 K N 0.000 120.390 120.400 -0.017 0.000 2.780 255 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 255 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 255 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 255 K HN 0.000 nan 8.250 nan 0.000 0.543