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 3o9k_1_A DATA FIRST_RESID 83 DATA SEQUENCE TYMNNTEAIc DAKGFAPFSK DNGIRIGSRG HIFVIREPFV ScSPIEcRTF DATA SEQUENCE FLTQGSLLND KHSNGTVKDR SPFRTLMSVE VGQSPNVYXQ ARFEAVAWSA DATA SEQUENCE TAcHDGKKWM TVGVTGPDSK AVAVIHYGGV PTDVVNSWAG DILRTQESSc DATA SEQUENCE TcIQGDcYWV MTDGPANRQA QYRIYKANQG RIIGQTDISF NGGHIEEcSc DATA SEQUENCE YPNDGKVEcV cRDNWTGTNR PVLVISXPDL SYRVGYLcAG IPSDTPRGED DATA SEQUENCE TQXXFTXGSc TSPMGXNQGY GVKGFGFRQG TDVWMGRTIS RTSRSGFEIL DATA SEQUENCE RIKNGWTQTS KEQIRXKQVV VDNLNWSGYS GSFTLPVELX SGKDcLVPcF DATA SEQUENCE WVEMIRGKPE EXKTIWTSSS SIVMcGVDYE VADWSWHDGA ILPFDI 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 83 T HA 0.000 nan 4.350 nan 0.000 0.228 83 T C 0.000 174.671 174.700 -0.049 0.000 1.109 83 T CA 0.000 62.038 62.100 -0.104 0.000 1.349 83 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 84 Y N 1.955 122.287 120.300 0.054 0.000 2.426 84 Y HA 0.338 4.895 4.550 0.011 0.000 0.344 84 Y C 1.085 177.021 175.900 0.061 0.000 1.256 84 Y CA -0.682 57.457 58.100 0.065 0.000 1.451 84 Y CB 0.598 39.096 38.460 0.063 0.000 1.342 84 Y HN 0.543 nan 8.280 nan 0.000 0.600 85 M N 2.726 122.492 119.600 0.276 0.000 2.180 85 M HA 0.173 4.660 4.480 0.011 0.000 0.358 85 M C -0.932 175.452 176.300 0.140 0.000 1.233 85 M CA -0.202 55.197 55.300 0.165 0.000 1.114 85 M CB 0.273 32.959 32.600 0.145 0.000 1.594 85 M HN 0.488 nan 8.290 nan 0.000 0.467 86 N N 4.204 122.969 118.700 0.108 0.000 2.469 86 N HA 0.187 4.934 4.740 0.011 0.000 0.239 86 N C -1.029 174.529 175.510 0.080 0.000 1.053 86 N CA -0.027 53.075 53.050 0.087 0.000 0.937 86 N CB 0.213 38.743 38.487 0.071 0.000 1.163 86 N HN 0.547 nan 8.380 nan 0.000 0.509 87 N N 0.817 119.567 118.700 0.084 0.000 3.025 87 N HA 0.058 4.805 4.740 0.011 0.000 0.315 87 N C 0.691 176.241 175.510 0.067 0.000 1.511 87 N CA 0.030 53.132 53.050 0.086 0.000 1.097 87 N CB 0.522 39.074 38.487 0.110 0.000 1.395 87 N HN 0.464 nan 8.380 nan 0.000 0.511 88 T N -3.443 111.143 114.554 0.054 0.000 3.022 88 T HA 0.173 4.530 4.350 0.011 0.000 0.250 88 T C 0.727 175.448 174.700 0.035 0.000 1.060 88 T CA 0.007 62.130 62.100 0.037 0.000 1.013 88 T CB 0.568 69.456 68.868 0.033 0.000 0.982 88 T HN 0.029 nan 8.240 nan 0.000 0.508 89 E N 2.001 122.226 120.200 0.042 0.000 2.435 89 E HA 0.546 4.902 4.350 0.011 0.000 0.256 89 E C 0.237 176.860 176.600 0.039 0.000 1.245 89 E CA 0.044 56.465 56.400 0.035 0.000 0.989 89 E CB 0.142 29.863 29.700 0.034 0.000 0.983 89 E HN 0.518 nan 8.360 nan 0.000 0.480 90 A N 1.145 123.981 122.820 0.028 0.000 2.340 90 A HA 0.293 4.620 4.320 0.011 0.000 0.268 90 A C -0.221 177.384 177.584 0.035 0.000 1.100 90 A CA -0.590 51.464 52.037 0.028 0.000 0.803 90 A CB 0.257 19.263 19.000 0.009 0.000 1.043 90 A HN 0.444 nan 8.150 nan 0.000 0.488 91 I N 1.668 122.269 120.570 0.053 0.000 2.668 91 I HA -0.022 4.154 4.170 0.011 0.000 0.285 91 I C 0.601 176.712 176.117 -0.011 0.000 1.168 91 I CA -0.129 61.193 61.300 0.036 0.000 1.424 91 I CB -0.410 37.631 38.000 0.070 0.000 1.377 91 I HN 0.590 nan 8.210 nan 0.000 0.560 92 c N 5.350 123.923 118.600 -0.045 0.000 2.641 92 c HA -0.083 4.494 4.570 0.011 0.000 0.412 92 c C 1.053 175.110 174.090 -0.056 0.000 1.312 92 c CA -0.481 55.811 56.329 -0.062 0.000 1.838 92 c CB -0.487 41.965 42.510 -0.096 0.000 2.682 92 c HN 0.715 nan 8.230 nan 0.000 0.627 93 D N 1.238 121.612 120.400 -0.042 0.000 2.393 93 D HA 0.468 5.114 4.640 0.011 0.000 0.232 93 D C -0.075 176.209 176.300 -0.027 0.000 1.192 93 D CA 0.094 54.090 54.000 -0.007 0.000 0.882 93 D CB 0.325 41.120 40.800 -0.009 0.000 1.038 93 D HN 0.772 nan 8.370 nan 0.000 0.499 94 A N 4.051 126.869 122.820 -0.002 0.000 2.305 94 A HA 0.339 4.666 4.320 0.011 0.000 0.322 94 A C 0.915 178.522 177.584 0.039 0.000 1.187 94 A CA -0.670 51.277 52.037 -0.150 0.000 0.825 94 A CB 1.121 19.827 19.000 -0.489 0.000 1.164 94 A HN 0.654 nan 8.150 nan 0.000 0.498 95 K N 1.075 121.443 120.400 -0.053 0.000 2.314 95 K HA 0.251 4.577 4.320 0.011 0.000 0.198 95 K C 0.822 177.491 176.600 0.114 0.000 1.045 95 K CA 0.881 57.245 56.287 0.128 0.000 0.988 95 K CB 0.363 32.883 32.500 0.032 0.000 0.783 95 K HN 0.873 nan 8.250 nan 0.000 0.484 96 G N -0.093 108.503 108.800 -0.340 0.000 2.495 96 G HA2 0.484 4.451 3.960 0.011 0.000 0.294 96 G HA3 0.484 4.451 3.960 0.011 0.000 0.294 96 G C -1.917 172.567 174.900 -0.693 0.000 1.397 96 G CA -0.878 43.991 45.100 -0.384 0.000 0.790 96 G HN -0.012 nan 8.290 nan 0.000 0.486 97 F N 0.343 120.242 119.950 -0.085 0.000 2.547 97 F HA 0.724 5.257 4.527 0.011 0.000 0.316 97 F C 0.552 176.331 175.800 -0.036 0.000 1.121 97 F CA -0.589 57.357 58.000 -0.089 0.000 0.911 97 F CB 2.641 41.624 39.000 -0.029 0.000 1.179 97 F HN 0.707 nan 8.300 nan 0.000 0.443 98 A N 4.125 126.989 122.820 0.073 0.000 2.325 98 A HA 0.799 5.126 4.320 0.011 0.000 0.333 98 A C -2.683 174.833 177.584 -0.114 0.000 1.155 98 A CA -1.995 50.035 52.037 -0.011 0.000 0.814 98 A CB 0.553 19.530 19.000 -0.038 0.000 1.206 98 A HN 0.392 nan 8.150 nan 0.000 0.482 99 P HA -0.021 nan 4.420 nan 0.000 0.263 99 P C -0.014 177.207 177.300 -0.132 0.000 1.195 99 P CA 0.282 63.141 63.100 -0.402 0.000 0.762 99 P CB 0.406 31.662 31.700 -0.741 0.000 0.799 100 F N 3.339 123.151 119.950 -0.230 0.000 2.298 100 F HA 0.104 4.638 4.527 0.012 0.000 0.282 100 F C 0.881 176.615 175.800 -0.111 0.000 1.045 100 F CA 0.824 58.751 58.000 -0.122 0.000 1.280 100 F CB -0.258 38.709 39.000 -0.054 0.000 1.114 100 F HN 0.394 nan 8.300 nan 0.000 0.546 101 S N -0.119 115.625 115.700 0.074 0.000 2.607 101 S HA 0.542 5.019 4.470 0.011 0.000 0.273 101 S C -1.210 173.332 174.600 -0.096 0.000 1.148 101 S CA -0.861 57.303 58.200 -0.060 0.000 0.833 101 S CB 2.797 65.856 63.200 -0.234 0.000 1.130 101 S HN 0.281 nan 8.310 nan 0.000 0.470 102 K N 0.430 120.792 120.400 -0.065 0.000 2.513 102 K HA 0.321 4.648 4.320 0.011 0.000 0.251 102 K C -0.352 176.232 176.600 -0.028 0.000 0.939 102 K CA -0.469 55.798 56.287 -0.033 0.000 0.793 102 K CB 1.408 33.913 32.500 0.009 0.000 1.241 102 K HN 0.814 nan 8.250 nan 0.000 0.431 103 D N 2.945 123.326 120.400 -0.032 0.000 2.327 103 D HA -0.091 4.555 4.640 0.011 0.000 0.205 103 D C -0.218 176.067 176.300 -0.024 0.000 0.989 103 D CA 0.306 54.279 54.000 -0.046 0.000 0.873 103 D CB -0.178 40.575 40.800 -0.078 0.000 0.955 103 D HN 0.877 nan 8.370 nan 0.000 0.515 104 N N 0.235 118.938 118.700 0.005 0.000 2.708 104 N HA -0.181 4.566 4.740 0.011 0.000 0.251 104 N C 1.247 176.762 175.510 0.009 0.000 1.123 104 N CA 0.067 53.131 53.050 0.022 0.000 0.739 104 N CB -1.086 37.414 38.487 0.022 0.000 1.113 104 N HN 0.423 nan 8.380 nan 0.000 0.561 105 G N 0.725 109.514 108.800 -0.017 0.000 2.513 105 G HA2 -0.262 3.704 3.960 0.011 0.000 0.219 105 G HA3 -0.262 3.704 3.960 0.011 0.000 0.219 105 G C 1.268 176.159 174.900 -0.014 0.000 1.160 105 G CA 1.365 46.435 45.100 -0.050 0.000 0.767 105 G HN 0.489 nan 8.290 nan 0.000 0.571 106 I N -0.190 120.405 120.570 0.041 0.000 2.406 106 I HA -0.055 4.122 4.170 0.011 0.000 0.249 106 I C 3.031 179.277 176.117 0.213 0.000 1.122 106 I CA 0.627 61.990 61.300 0.106 0.000 1.431 106 I CB -0.264 37.820 38.000 0.140 0.000 1.087 106 I HN 0.093 nan 8.210 nan 0.000 0.424 107 R N 0.987 121.584 120.500 0.163 0.000 2.083 107 R HA -0.143 4.204 4.340 0.011 0.000 0.237 107 R C 2.337 178.658 176.300 0.035 0.000 1.137 107 R CA 1.520 57.694 56.100 0.123 0.000 0.951 107 R CB -0.392 29.958 30.300 0.083 0.000 0.851 107 R HN 0.317 nan 8.270 nan 0.000 0.434 108 I N -0.111 120.468 120.570 0.014 0.000 2.226 108 I HA -0.169 4.008 4.170 0.011 0.000 0.245 108 I C 2.298 178.387 176.117 -0.047 0.000 1.100 108 I CA 1.446 62.729 61.300 -0.029 0.000 1.374 108 I CB -0.478 37.498 38.000 -0.040 0.000 1.057 108 I HN 0.333 nan 8.210 nan 0.000 0.413 109 G N -0.706 108.082 108.800 -0.021 0.000 2.776 109 G HA2 -0.183 3.784 3.960 0.011 0.000 0.209 109 G HA3 -0.183 3.784 3.960 0.011 0.000 0.209 109 G C 1.621 176.509 174.900 -0.019 0.000 1.145 109 G CA 0.720 45.802 45.100 -0.030 0.000 0.791 109 G HN 0.360 nan 8.290 nan 0.000 0.530 110 S N 0.085 115.724 115.700 -0.102 0.000 2.419 110 S HA -0.090 4.386 4.470 0.011 0.000 0.233 110 S C 2.170 176.612 174.600 -0.263 0.000 1.016 110 S CA 1.733 59.670 58.200 -0.439 0.000 0.974 110 S CB -0.033 62.736 63.200 -0.718 0.000 0.786 110 S HN 0.611 nan 8.310 nan 0.000 0.492 111 R N -0.869 119.540 120.500 -0.151 0.000 2.573 111 R HA 0.316 4.662 4.340 0.011 0.000 0.224 111 R C 1.071 177.328 176.300 -0.071 0.000 0.904 111 R CA 0.588 56.626 56.100 -0.104 0.000 0.995 111 R CB -0.171 30.064 30.300 -0.108 0.000 1.430 111 R HN 0.300 nan 8.270 nan 0.000 0.631 112 G N -0.488 108.262 108.800 -0.084 0.000 2.532 112 G HA2 0.222 4.189 3.960 0.011 0.000 0.291 112 G HA3 0.222 4.189 3.960 0.011 0.000 0.291 112 G C -1.148 173.756 174.900 0.007 0.000 1.349 112 G CA -0.641 44.384 45.100 -0.125 0.000 1.038 112 G HN 0.398 nan 8.290 nan 0.000 0.518 113 H N 0.133 119.109 119.070 -0.157 0.000 2.680 113 H HA 0.294 4.855 4.556 0.009 0.000 0.260 113 H C -0.401 174.668 175.328 -0.431 0.000 1.328 113 H CA -0.730 55.151 56.048 -0.279 0.000 1.269 113 H CB 0.628 30.212 29.762 -0.297 0.000 1.446 113 H HN 0.006 nan 8.280 nan 0.000 0.527 114 I N 2.667 123.091 120.570 -0.243 0.000 2.474 114 I HA 0.169 4.346 4.170 0.011 0.000 0.294 114 I C 0.273 176.196 176.117 -0.324 0.000 1.005 114 I CA -0.811 60.306 61.300 -0.305 0.000 1.113 114 I CB 1.128 39.015 38.000 -0.189 0.000 1.289 114 I HN 0.384 nan 8.210 nan 0.000 0.436 115 F N 3.658 123.466 119.950 -0.237 0.000 2.496 115 F HA 0.128 4.658 4.527 0.006 0.000 0.344 115 F C 0.867 176.539 175.800 -0.213 0.000 1.155 115 F CA -0.334 57.541 58.000 -0.208 0.000 1.302 115 F CB 0.980 39.850 39.000 -0.217 0.000 1.159 115 F HN 0.282 nan 8.300 nan 0.000 0.595 116 V N 6.471 126.439 119.914 0.090 0.000 2.408 116 V HA 0.480 4.607 4.120 0.011 0.000 0.267 116 V C -0.292 175.822 176.094 0.033 0.000 1.047 116 V CA -0.310 62.002 62.300 0.021 0.000 0.937 116 V CB -0.210 31.635 31.823 0.037 0.000 0.999 116 V HN 0.633 nan 8.190 nan 0.000 0.472 117 I N 4.559 125.116 120.570 -0.022 0.000 3.264 117 I HA 0.846 5.023 4.170 0.011 0.000 0.309 117 I C -0.439 175.679 176.117 0.002 0.000 1.099 117 I CA -1.297 59.980 61.300 -0.038 0.000 0.989 117 I CB 2.339 40.224 38.000 -0.192 0.000 1.250 117 I HN 0.474 nan 8.210 nan 0.000 0.478 118 R N 0.674 121.186 120.500 0.020 0.000 2.764 118 R HA 0.328 4.675 4.340 0.011 0.000 0.270 118 R C -1.223 175.099 176.300 0.036 0.000 1.014 118 R CA -0.821 55.284 56.100 0.009 0.000 0.904 118 R CB 1.500 31.793 30.300 -0.012 0.000 1.236 118 R HN 0.905 nan 8.270 nan 0.000 0.466 119 E N 0.931 121.151 120.200 0.033 0.000 2.273 119 E HA -0.141 4.216 4.350 0.011 0.000 0.177 119 E C -2.105 174.447 176.600 -0.081 0.000 1.511 119 E CA 0.111 56.573 56.400 0.102 0.000 0.675 119 E CB -0.833 29.025 29.700 0.263 0.000 1.094 119 E HN 0.259 nan 8.360 nan 0.000 0.348 120 P HA -0.022 nan 4.420 nan 0.000 0.230 120 P C -0.235 176.525 177.300 -0.901 0.000 1.791 120 P CA 0.071 62.946 63.100 -0.375 0.000 1.020 120 P CB -0.865 30.716 31.700 -0.199 0.000 1.977 121 F N 0.477 119.785 119.950 -1.069 0.000 2.403 121 F HA 0.544 5.082 4.527 0.018 0.000 0.320 121 F C -0.370 175.053 175.800 -0.628 0.000 1.176 121 F CA -1.115 56.011 58.000 -1.456 0.000 1.206 121 F CB 0.322 38.931 39.000 -0.652 0.000 1.235 121 F HN -0.177 nan 8.300 nan 0.000 0.565 122 V N 1.500 121.283 119.914 -0.218 0.000 2.656 122 V HA 0.616 4.742 4.120 0.011 0.000 0.307 122 V C -0.509 175.491 176.094 -0.157 0.000 1.051 122 V CA -0.516 61.587 62.300 -0.328 0.000 0.893 122 V CB 1.222 32.597 31.823 -0.748 0.000 0.999 122 V HN 1.067 nan 8.190 nan 0.000 0.426 123 S N 2.569 118.299 115.700 0.051 0.000 2.618 123 S HA 0.746 5.222 4.470 0.011 0.000 0.277 123 S C -1.197 173.666 174.600 0.438 0.000 1.138 123 S CA -0.353 58.031 58.200 0.307 0.000 0.844 123 S CB 1.788 65.331 63.200 0.573 0.000 1.127 123 S HN 0.812 nan 8.310 nan 0.000 0.474 124 c N 2.733 121.581 118.600 0.413 0.000 2.498 124 c HA 0.821 5.398 4.570 0.011 0.000 0.316 124 c C 0.700 174.772 174.090 -0.031 0.000 1.209 124 c CA -0.770 55.731 56.329 0.287 0.000 1.518 124 c CB 0.744 43.413 42.510 0.265 0.000 2.147 124 c HN 0.953 nan 8.230 nan 0.000 0.483 125 S N 2.502 118.052 115.700 -0.250 0.000 2.686 125 S HA 0.468 4.945 4.470 0.011 0.000 0.270 125 S C -2.279 172.068 174.600 -0.421 0.000 1.194 125 S CA -0.824 56.854 58.200 -0.870 0.000 0.990 125 S CB 0.387 62.881 63.200 -1.176 0.000 1.029 125 S HN 0.526 nan 8.310 nan 0.000 0.560 126 P HA 0.282 nan 4.420 nan 0.000 0.247 126 P C 0.428 177.665 177.300 -0.106 0.000 1.225 126 P CA 0.563 63.560 63.100 -0.171 0.000 0.768 126 P CB -0.055 31.573 31.700 -0.121 0.000 1.020 127 I N -1.568 118.930 120.570 -0.119 0.000 4.530 127 I HA 0.147 4.324 4.170 0.011 0.000 0.318 127 I C 0.376 176.501 176.117 0.014 0.000 1.257 127 I CA 0.060 61.336 61.300 -0.040 0.000 1.301 127 I CB 0.906 38.884 38.000 -0.037 0.000 1.297 127 I HN -0.080 nan 8.210 nan 0.000 0.451 128 E N -0.831 119.390 120.200 0.036 0.000 2.407 128 E HA 0.376 4.733 4.350 0.011 0.000 0.279 128 E C -1.536 175.155 176.600 0.151 0.000 1.012 128 E CA -0.923 55.533 56.400 0.093 0.000 0.800 128 E CB 1.700 31.448 29.700 0.081 0.000 1.276 128 E HN -0.105 nan 8.360 nan 0.000 0.452 129 c N 0.851 119.534 118.600 0.138 0.000 2.366 129 c HA 0.695 5.272 4.570 0.011 0.000 0.345 129 c C -0.141 173.922 174.090 -0.046 0.000 1.209 129 c CA -0.536 55.857 56.329 0.107 0.000 2.050 129 c CB 0.392 42.948 42.510 0.076 0.000 2.359 129 c HN 0.601 nan 8.230 nan 0.000 0.527 130 R N 0.459 120.879 120.500 -0.132 0.000 2.807 130 R HA 0.574 4.921 4.340 0.011 0.000 0.276 130 R C -1.099 174.877 176.300 -0.541 0.000 0.979 130 R CA -0.458 55.380 56.100 -0.437 0.000 0.928 130 R CB 1.703 31.522 30.300 -0.803 0.000 1.191 130 R HN 0.622 nan 8.270 nan 0.000 0.471 131 T N 2.908 117.112 114.554 -0.585 0.000 2.738 131 T HA 0.354 4.711 4.350 0.011 0.000 0.298 131 T C -0.531 173.710 174.700 -0.766 0.000 0.962 131 T CA -0.208 61.570 62.100 -0.537 0.000 0.972 131 T CB -0.079 68.602 68.868 -0.311 0.000 0.928 131 T HN 0.164 nan 8.240 nan 0.000 0.474 132 F N 3.940 123.304 119.950 -0.976 0.000 2.371 132 F HA 0.691 5.232 4.527 0.023 0.000 0.329 132 F C 0.173 175.389 175.800 -0.974 0.000 1.107 132 F CA -1.040 56.223 58.000 -1.228 0.000 1.137 132 F CB 0.733 38.772 39.000 -1.601 0.000 1.214 132 F HN 0.518 nan 8.300 nan 0.000 0.536 133 F N -0.668 119.017 119.950 -0.442 0.000 2.678 133 F HA 0.647 5.175 4.527 0.001 0.000 0.308 133 F C -2.054 173.616 175.800 -0.217 0.000 1.118 133 F CA -1.754 56.063 58.000 -0.305 0.000 0.959 133 F CB 0.687 39.525 39.000 -0.270 0.000 1.305 133 F HN 0.179 nan 8.300 nan 0.000 0.443 134 L N 2.467 123.767 121.223 0.128 0.000 2.292 134 L HA 0.691 5.038 4.340 0.011 0.000 0.284 134 L C 0.341 177.263 176.870 0.086 0.000 1.065 134 L CA -0.529 54.349 54.840 0.064 0.000 0.806 134 L CB 1.803 43.912 42.059 0.084 0.000 1.175 134 L HN 0.983 nan 8.230 nan 0.000 0.431 135 T N -1.208 113.340 114.554 -0.010 0.000 2.942 135 T HA 0.293 4.650 4.350 0.011 0.000 0.289 135 T C 0.201 174.903 174.700 0.005 0.000 1.044 135 T CA -0.778 61.281 62.100 -0.068 0.000 1.023 135 T CB 2.067 70.686 68.868 -0.415 0.000 1.123 135 T HN 0.475 nan 8.240 nan 0.000 0.512 136 Q N -0.064 119.773 119.800 0.061 0.000 2.220 136 Q HA 0.234 4.580 4.340 0.011 0.000 0.205 136 Q C 1.448 177.538 176.000 0.150 0.000 0.865 136 Q CA 0.641 56.532 55.803 0.147 0.000 0.960 136 Q CB 0.524 29.361 28.738 0.164 0.000 1.097 136 Q HN 1.264 nan 8.270 nan 0.000 0.493 137 G N 1.475 110.320 108.800 0.076 0.000 2.168 137 G HA2 -0.298 3.668 3.960 0.011 0.000 0.263 137 G HA3 -0.298 3.668 3.960 0.011 0.000 0.263 137 G C 0.351 175.334 174.900 0.138 0.000 0.977 137 G CA 0.737 45.895 45.100 0.096 0.000 0.659 137 G HN 0.465 nan 8.290 nan 0.000 0.533 138 S N -0.593 115.207 115.700 0.167 0.000 2.718 138 S HA 0.880 5.356 4.470 0.011 0.000 0.300 138 S C -0.113 174.566 174.600 0.132 0.000 1.117 138 S CA -1.080 57.188 58.200 0.113 0.000 1.002 138 S CB 2.435 65.702 63.200 0.112 0.000 1.092 138 S HN 0.558 nan 8.310 nan 0.000 0.542 139 L N 0.834 122.055 121.223 -0.004 0.000 2.342 139 L HA 0.494 4.841 4.340 0.011 0.000 0.271 139 L C -0.437 176.360 176.870 -0.121 0.000 1.008 139 L CA -1.061 53.711 54.840 -0.113 0.000 0.818 139 L CB 1.427 43.352 42.059 -0.224 0.000 1.296 139 L HN 0.605 nan 8.230 nan 0.000 0.427 140 L N 2.637 123.756 121.223 -0.173 0.000 2.485 140 L HA 0.024 4.371 4.340 0.011 0.000 0.275 140 L C 0.797 177.563 176.870 -0.173 0.000 1.207 140 L CA 0.280 54.963 54.840 -0.261 0.000 0.855 140 L CB -0.109 41.789 42.059 -0.267 0.000 1.114 140 L HN 0.733 nan 8.230 nan 0.000 0.485 141 N N 1.389 119.964 118.700 -0.209 0.000 2.780 141 N HA -0.196 4.551 4.740 0.011 0.000 0.248 141 N C -0.882 174.597 175.510 -0.052 0.000 1.102 141 N CA 1.038 54.044 53.050 -0.072 0.000 0.697 141 N CB -0.747 37.738 38.487 -0.003 0.000 1.028 141 N HN 0.799 nan 8.380 nan 0.000 0.554 142 D N -0.789 119.576 120.400 -0.058 0.000 2.732 142 D HA 0.289 4.935 4.640 0.011 0.000 0.229 142 D C 1.197 177.493 176.300 -0.007 0.000 1.152 142 D CA -0.557 53.432 54.000 -0.017 0.000 0.854 142 D CB 0.982 41.782 40.800 -0.000 0.000 1.590 142 D HN 0.111 nan 8.370 nan 0.000 0.468 143 K N 1.432 121.805 120.400 -0.045 0.000 2.218 143 K HA -0.229 4.098 4.320 0.011 0.000 0.205 143 K C 0.903 177.411 176.600 -0.153 0.000 1.046 143 K CA 1.268 57.483 56.287 -0.120 0.000 0.933 143 K CB -0.277 32.098 32.500 -0.209 0.000 0.728 143 K HN 0.501 nan 8.250 nan 0.000 0.454 144 H N 1.046 120.102 119.070 -0.024 0.000 2.547 144 H HA 0.030 4.594 4.556 0.013 0.000 0.272 144 H C 1.773 177.105 175.328 0.007 0.000 0.989 144 H CA 1.264 57.296 56.048 -0.026 0.000 1.214 144 H CB 0.247 29.973 29.762 -0.060 0.000 1.389 144 H HN 0.501 nan 8.280 nan 0.000 0.577 145 S N 0.303 116.065 115.700 0.104 0.000 2.607 145 S HA -0.099 4.378 4.470 0.011 0.000 0.224 145 S C 1.618 176.309 174.600 0.151 0.000 0.969 145 S CA -0.017 58.248 58.200 0.109 0.000 0.927 145 S CB -0.271 62.947 63.200 0.031 0.000 0.772 145 S HN 0.353 nan 8.310 nan 0.000 0.533 146 N N 2.162 120.923 118.700 0.102 0.000 2.396 146 N HA -0.200 4.547 4.740 0.011 0.000 0.191 146 N C 1.569 177.131 175.510 0.086 0.000 1.015 146 N CA 1.319 54.419 53.050 0.083 0.000 0.893 146 N CB -0.876 37.629 38.487 0.029 0.000 0.956 146 N HN 0.759 nan 8.380 nan 0.000 0.445 147 G N -0.838 108.023 108.800 0.101 0.000 2.205 147 G HA2 -0.378 3.589 3.960 0.011 0.000 0.269 147 G HA3 -0.378 3.589 3.960 0.011 0.000 0.269 147 G C 0.979 175.907 174.900 0.047 0.000 0.977 147 G CA 1.508 46.657 45.100 0.082 0.000 0.652 147 G HN 0.555 nan 8.290 nan 0.000 0.539 148 T N -1.105 113.475 114.554 0.044 0.000 3.055 148 T HA 0.339 4.695 4.350 0.011 0.000 0.265 148 T C 1.346 176.075 174.700 0.048 0.000 1.111 148 T CA 0.547 62.666 62.100 0.031 0.000 1.118 148 T CB 0.312 69.195 68.868 0.024 0.000 0.909 148 T HN 0.521 nan 8.240 nan 0.000 0.501 149 V N 2.213 122.174 119.914 0.078 0.000 2.901 149 V HA 0.077 4.204 4.120 0.011 0.000 0.307 149 V C 0.679 176.819 176.094 0.077 0.000 1.084 149 V CA -0.498 61.870 62.300 0.115 0.000 1.184 149 V CB 0.441 32.372 31.823 0.179 0.000 0.941 149 V HN 0.400 nan 8.190 nan 0.000 0.493 150 K N 2.605 123.040 120.400 0.058 0.000 2.185 150 K HA 0.121 4.448 4.320 0.011 0.000 0.271 150 K C 0.634 177.225 176.600 -0.014 0.000 1.013 150 K CA -0.661 55.623 56.287 -0.005 0.000 0.943 150 K CB 0.786 33.256 32.500 -0.050 0.000 0.998 150 K HN 0.684 nan 8.250 nan 0.000 0.468 151 D N 2.537 122.908 120.400 -0.049 0.000 2.106 151 D HA -0.152 4.495 4.640 0.011 0.000 0.191 151 D C 0.330 176.569 176.300 -0.102 0.000 0.997 151 D CA 1.570 55.541 54.000 -0.048 0.000 0.834 151 D CB 0.140 40.900 40.800 -0.067 0.000 0.956 151 D HN 0.480 nan 8.370 nan 0.000 0.448 152 R N 1.159 121.472 120.500 -0.311 0.000 4.518 152 R HA 0.185 4.532 4.340 0.011 0.000 0.243 152 R C 0.247 176.367 176.300 -0.300 0.000 1.720 152 R CA -0.217 55.482 56.100 -0.668 0.000 1.526 152 R CB 0.228 29.672 30.300 -1.427 0.000 1.425 152 R HN 0.082 nan 8.270 nan 0.000 0.787 153 S N -0.069 115.580 115.700 -0.085 0.000 2.632 153 S HA 0.283 4.759 4.470 0.011 0.000 0.267 153 S C -1.362 173.117 174.600 -0.201 0.000 1.276 153 S CA -1.242 56.851 58.200 -0.177 0.000 0.998 153 S CB 1.194 64.295 63.200 -0.165 0.000 0.953 153 S HN 0.062 nan 8.310 nan 0.000 0.547 154 P HA 0.024 nan 4.420 nan 0.000 0.226 154 P C 0.598 177.704 177.300 -0.323 0.000 1.153 154 P CA 0.976 63.830 63.100 -0.410 0.000 0.777 154 P CB -0.266 31.151 31.700 -0.472 0.000 0.794 155 F N -1.027 118.981 119.950 0.097 0.000 2.765 155 F HA 0.261 4.794 4.527 0.010 0.000 0.302 155 F C 1.357 177.199 175.800 0.070 0.000 1.111 155 F CA -0.840 57.204 58.000 0.073 0.000 1.359 155 F CB -0.526 38.508 39.000 0.057 0.000 1.097 155 F HN -0.276 nan 8.300 nan 0.000 0.577 156 R N 2.057 122.660 120.500 0.171 0.000 2.489 156 R HA 0.293 4.640 4.340 0.011 0.000 0.287 156 R C -0.102 176.242 176.300 0.073 0.000 1.053 156 R CA 0.384 56.570 56.100 0.144 0.000 1.036 156 R CB 0.294 30.721 30.300 0.211 0.000 0.966 156 R HN 0.247 nan 8.270 nan 0.000 0.432 157 T N 1.477 116.029 114.554 -0.004 0.000 2.916 157 T HA 0.409 4.766 4.350 0.011 0.000 0.305 157 T C -1.210 173.343 174.700 -0.245 0.000 1.119 157 T CA -1.022 61.012 62.100 -0.110 0.000 1.008 157 T CB 1.196 70.032 68.868 -0.053 0.000 1.129 157 T HN 0.334 nan 8.240 nan 0.000 0.480 158 L N 2.905 123.890 121.223 -0.396 0.000 2.276 158 L HA 0.744 5.091 4.340 0.011 0.000 0.286 158 L C -0.546 175.887 176.870 -0.728 0.000 1.061 158 L CA -0.170 54.388 54.840 -0.469 0.000 0.807 158 L CB 0.259 42.082 42.059 -0.395 0.000 1.177 158 L HN 0.872 nan 8.230 nan 0.000 0.429 159 M N 2.911 122.025 119.600 -0.810 0.000 2.846 159 M HA 0.711 5.198 4.480 0.011 0.000 0.282 159 M C -0.627 174.892 176.300 -1.302 0.000 1.266 159 M CA -0.758 54.001 55.300 -0.902 0.000 0.766 159 M CB 2.340 34.550 32.600 -0.651 0.000 1.739 159 M HN 0.599 nan 8.290 nan 0.000 0.442 160 S N 0.004 115.031 115.700 -1.121 0.000 2.547 160 S HA 0.827 5.304 4.470 0.011 0.000 0.270 160 S C -1.134 173.069 174.600 -0.662 0.000 1.150 160 S CA -0.805 56.670 58.200 -1.208 0.000 0.850 160 S CB 1.544 63.809 63.200 -1.558 0.000 1.118 160 S HN 0.903 nan 8.310 nan 0.000 0.461 161 V N -1.098 118.526 119.914 -0.483 0.000 3.158 161 V HA 0.732 4.859 4.120 0.011 0.000 0.311 161 V C -0.400 175.501 176.094 -0.323 0.000 1.181 161 V CA -1.286 60.858 62.300 -0.260 0.000 1.054 161 V CB 1.089 32.884 31.823 -0.047 0.000 1.085 161 V HN 1.017 nan 8.190 nan 0.000 0.446 162 E N 0.547 120.618 120.200 -0.216 0.000 2.384 162 E HA 0.288 4.645 4.350 0.011 0.000 0.266 162 E C -0.243 176.234 176.600 -0.205 0.000 1.012 162 E CA -0.134 56.151 56.400 -0.191 0.000 0.901 162 E CB 1.605 31.240 29.700 -0.109 0.000 0.967 162 E HN 0.681 nan 8.360 nan 0.000 0.435 163 V N 3.999 123.766 119.914 -0.244 0.000 2.625 163 V HA 0.071 4.198 4.120 0.011 0.000 0.305 163 V C 1.214 177.151 176.094 -0.262 0.000 1.055 163 V CA 2.165 64.269 62.300 -0.326 0.000 1.209 163 V CB -0.215 31.313 31.823 -0.492 0.000 0.877 163 V HN 0.990 nan 8.190 nan 0.000 0.489 164 G N 4.030 112.690 108.800 -0.232 0.000 2.279 164 G HA2 -0.215 3.752 3.960 0.011 0.000 0.223 164 G HA3 -0.215 3.752 3.960 0.011 0.000 0.223 164 G C 0.266 175.104 174.900 -0.104 0.000 1.015 164 G CA 0.303 45.311 45.100 -0.154 0.000 0.621 164 G HN 0.784 nan 8.290 nan 0.000 0.506 165 Q N 1.559 121.296 119.800 -0.104 0.000 2.340 165 Q HA 0.524 4.871 4.340 0.011 0.000 0.249 165 Q C 0.845 176.791 176.000 -0.090 0.000 0.957 165 Q CA 0.299 56.053 55.803 -0.081 0.000 0.882 165 Q CB 1.007 29.701 28.738 -0.072 0.000 1.235 165 Q HN 0.632 nan 8.270 nan 0.000 0.439 166 S N 1.878 117.525 115.700 -0.088 0.000 2.600 166 S HA 0.228 4.705 4.470 0.011 0.000 0.265 166 S C -2.164 172.347 174.600 -0.149 0.000 1.325 166 S CA -1.265 56.862 58.200 -0.122 0.000 1.002 166 S CB 0.399 63.532 63.200 -0.113 0.000 0.921 166 S HN 0.463 nan 8.310 nan 0.000 0.554 167 P HA 0.167 nan 4.420 nan 0.000 0.226 167 P C -0.936 176.237 177.300 -0.211 0.000 1.783 167 P CA -0.419 62.429 63.100 -0.420 0.000 0.980 167 P CB -1.215 29.644 31.700 -1.401 0.000 1.967 168 N N -1.355 117.250 118.700 -0.159 0.000 2.483 168 N HA 0.114 4.861 4.740 0.011 0.000 0.269 168 N C 1.075 176.380 175.510 -0.341 0.000 1.209 168 N CA -0.878 52.002 53.050 -0.284 0.000 0.969 168 N CB 0.544 38.898 38.487 -0.222 0.000 1.173 168 N HN -0.256 nan 8.380 nan 0.000 0.475 169 V N -0.146 119.326 119.914 -0.737 0.000 2.295 169 V HA -0.199 3.928 4.120 0.011 0.000 0.246 169 V C 0.675 176.532 176.094 -0.394 0.000 1.049 169 V CA 1.327 63.173 62.300 -0.755 0.000 1.024 169 V CB -1.171 29.990 31.823 -1.105 0.000 0.648 169 V HN 0.586 nan 8.190 nan 0.000 0.447 173 A N 2.018 124.879 122.820 0.069 0.000 2.462 173 A HA 0.409 4.736 4.320 0.011 0.000 0.243 173 A C -0.053 177.540 177.584 0.016 0.000 1.076 173 A CA 0.311 52.407 52.037 0.098 0.000 0.773 173 A CB 0.260 19.448 19.000 0.314 0.000 1.010 173 A HN 0.221 nan 8.150 nan 0.000 0.493 174 R N 2.626 123.057 120.500 -0.114 0.000 2.437 174 R HA 0.436 4.783 4.340 0.011 0.000 0.310 174 R C -1.232 174.975 176.300 -0.155 0.000 0.955 174 R CA -0.580 55.448 56.100 -0.121 0.000 0.851 174 R CB 0.720 30.892 30.300 -0.213 0.000 1.161 174 R HN 0.661 nan 8.270 nan 0.000 0.446 175 F N 4.104 123.964 119.950 -0.150 0.000 2.495 175 F HA 0.096 4.625 4.527 0.003 0.000 0.365 175 F C 0.583 176.261 175.800 -0.204 0.000 1.090 175 F CA 0.519 58.418 58.000 -0.168 0.000 1.235 175 F CB 0.983 39.924 39.000 -0.099 0.000 1.119 175 F HN 0.679 nan 8.300 nan 0.000 0.562 176 E N 4.114 123.624 120.200 -1.149 0.000 2.378 176 E HA 0.388 4.745 4.350 0.011 0.000 0.200 176 E C -0.301 175.685 176.600 -1.022 0.000 0.882 176 E CA 0.501 56.428 56.400 -0.788 0.000 1.061 176 E CB 0.514 29.873 29.700 -0.568 0.000 1.049 176 E HN 0.562 nan 8.360 nan 0.000 0.494 177 A N 0.353 122.365 122.820 -1.347 0.000 2.583 177 A HA 0.434 4.761 4.320 0.011 0.000 0.292 177 A C -1.171 176.185 177.584 -0.380 0.000 1.045 177 A CA -0.658 50.929 52.037 -0.750 0.000 0.672 177 A CB 0.997 19.566 19.000 -0.718 0.000 1.283 177 A HN -0.079 nan 8.150 nan 0.000 0.419 178 V N 1.027 120.969 119.914 0.046 0.000 2.415 178 V HA 0.537 4.664 4.120 0.011 0.000 0.267 178 V C 0.575 176.587 176.094 -0.137 0.000 1.042 178 V CA 0.892 63.212 62.300 0.034 0.000 1.000 178 V CB 0.016 31.899 31.823 0.100 0.000 1.015 178 V HN 1.726 nan 8.190 nan 0.000 0.478 179 A N 5.914 128.626 122.820 -0.180 0.000 2.488 179 A HA 0.639 4.966 4.320 0.011 0.000 0.295 179 A C -0.175 177.324 177.584 -0.141 0.000 1.045 179 A CA -0.776 51.094 52.037 -0.279 0.000 0.703 179 A CB 1.191 20.046 19.000 -0.242 0.000 1.271 179 A HN 0.946 nan 8.150 nan 0.000 0.400 180 W N 1.537 122.829 121.300 -0.014 0.000 3.132 180 W HA 0.526 5.193 4.660 0.011 0.000 0.364 180 W C -0.002 176.529 176.519 0.020 0.000 1.129 180 W CA 0.247 57.591 57.345 -0.001 0.000 1.815 180 W CB 0.133 29.589 29.460 -0.007 0.000 1.099 180 W HN 0.779 nan 8.180 nan 0.000 0.605 181 S N 0.851 116.617 115.700 0.110 0.000 2.535 181 S HA 0.694 5.171 4.470 0.011 0.000 0.272 181 S C -1.243 173.338 174.600 -0.030 0.000 1.149 181 S CA -0.095 58.190 58.200 0.142 0.000 0.888 181 S CB 1.332 64.697 63.200 0.274 0.000 1.110 181 S HN 0.363 nan 8.310 nan 0.000 0.463 182 A N 2.094 124.916 122.820 0.004 0.000 2.606 182 A HA 0.900 5.227 4.320 0.011 0.000 0.293 182 A C -0.561 176.930 177.584 -0.154 0.000 1.082 182 A CA -0.548 51.446 52.037 -0.073 0.000 0.685 182 A CB 1.737 20.716 19.000 -0.035 0.000 1.284 182 A HN 0.929 nan 8.150 nan 0.000 0.408 183 T N -0.629 113.781 114.554 -0.240 0.000 2.903 183 T HA 0.795 5.152 4.350 0.011 0.000 0.299 183 T C -1.040 173.469 174.700 -0.319 0.000 1.093 183 T CA 0.326 62.212 62.100 -0.355 0.000 1.002 183 T CB 1.477 70.171 68.868 -0.290 0.000 1.127 183 T HN 2.237 nan 8.240 nan 0.000 0.488 184 A N 1.654 124.306 122.820 -0.279 0.000 2.515 184 A HA 0.857 5.183 4.320 0.011 0.000 0.298 184 A C -0.518 177.043 177.584 -0.037 0.000 1.059 184 A CA -0.611 51.221 52.037 -0.341 0.000 0.698 184 A CB 0.537 18.864 19.000 -1.122 0.000 1.289 184 A HN 1.714 nan 8.150 nan 0.000 0.404 185 c N -0.103 118.591 118.600 0.156 0.000 3.239 185 c HA 0.844 5.421 4.570 0.011 0.000 0.329 185 c C -0.729 173.522 174.090 0.268 0.000 1.252 185 c CA -0.755 55.751 56.329 0.295 0.000 1.323 185 c CB 0.434 43.061 42.510 0.195 0.000 1.663 185 c HN 1.211 nan 8.230 nan 0.000 0.487 186 H N 0.538 119.523 119.070 -0.142 0.000 2.492 186 H HA 0.561 5.122 4.556 0.009 0.000 0.345 186 H C 0.472 175.699 175.328 -0.168 0.000 1.136 186 H CA -0.019 55.736 56.048 -0.487 0.000 1.202 186 H CB 1.586 30.481 29.762 -1.444 0.000 1.524 186 H HN 0.848 nan 8.280 nan 0.000 0.506 187 D N 2.186 122.595 120.400 0.016 0.000 2.379 187 D HA 0.158 4.805 4.640 0.011 0.000 0.208 187 D C 1.427 177.914 176.300 0.310 0.000 1.065 187 D CA 0.662 54.775 54.000 0.189 0.000 0.848 187 D CB 0.706 41.638 40.800 0.221 0.000 0.949 187 D HN 0.833 nan 8.370 nan 0.000 0.509 188 G N 0.303 109.358 108.800 0.425 0.000 2.481 188 G HA2 -0.265 3.701 3.960 0.011 0.000 0.200 188 G HA3 -0.265 3.701 3.960 0.011 0.000 0.200 188 G C 1.196 176.251 174.900 0.258 0.000 1.012 188 G CA 0.168 45.447 45.100 0.298 0.000 0.676 188 G HN 0.348 nan 8.290 nan 0.000 0.488 189 K N -0.005 120.490 120.400 0.157 0.000 2.161 189 K HA 0.335 4.662 4.320 0.011 0.000 0.205 189 K C 0.757 177.277 176.600 -0.134 0.000 1.035 189 K CA 0.781 57.085 56.287 0.030 0.000 0.970 189 K CB 0.298 32.788 32.500 -0.017 0.000 0.866 189 K HN 0.269 nan 8.250 nan 0.000 0.461 190 K N -0.709 119.363 120.400 -0.546 0.000 2.495 190 K HA 0.264 4.591 4.320 0.011 0.000 0.268 190 K C -1.608 174.286 176.600 -1.177 0.000 1.008 190 K CA -0.791 55.001 56.287 -0.824 0.000 0.882 190 K CB 1.474 33.496 32.500 -0.795 0.000 1.443 190 K HN -0.090 nan 8.250 nan 0.000 0.447 191 W N 2.406 123.310 121.300 -0.659 0.000 2.272 191 W HA 0.382 5.049 4.660 0.012 0.000 0.318 191 W C 0.054 176.418 176.519 -0.259 0.000 1.255 191 W CA -0.292 56.861 57.345 -0.319 0.000 1.200 191 W CB 0.823 30.268 29.460 -0.024 0.000 1.170 191 W HN 0.224 nan 8.180 nan 0.000 0.549 192 M N 4.703 124.405 119.600 0.170 0.000 2.243 192 M HA 0.487 4.974 4.480 0.011 0.000 0.324 192 M C -0.363 175.958 176.300 0.034 0.000 1.031 192 M CA -0.199 55.194 55.300 0.156 0.000 0.949 192 M CB 1.177 33.897 32.600 0.200 0.000 1.615 192 M HN 0.500 nan 8.290 nan 0.000 0.430 193 T N 1.421 115.954 114.554 -0.034 0.000 2.926 193 T HA 0.795 5.151 4.350 0.011 0.000 0.289 193 T C -1.002 173.561 174.700 -0.228 0.000 1.054 193 T CA -0.780 61.201 62.100 -0.197 0.000 1.015 193 T CB 1.904 70.616 68.868 -0.261 0.000 1.167 193 T HN 0.493 nan 8.240 nan 0.000 0.526 194 V N 1.009 120.735 119.914 -0.313 0.000 2.462 194 V HA 0.701 4.828 4.120 0.011 0.000 0.288 194 V C 0.480 176.433 176.094 -0.236 0.000 1.020 194 V CA -0.649 61.477 62.300 -0.291 0.000 0.857 194 V CB 1.323 32.835 31.823 -0.518 0.000 1.013 194 V HN 1.316 nan 8.190 nan 0.000 0.431 195 G N 3.266 111.953 108.800 -0.189 0.000 2.379 195 G HA2 0.661 4.628 3.960 0.011 0.000 0.327 195 G HA3 0.661 4.628 3.960 0.011 0.000 0.327 195 G C -0.912 173.834 174.900 -0.257 0.000 1.145 195 G CA -0.535 44.428 45.100 -0.229 0.000 0.905 195 G HN 0.565 nan 8.290 nan 0.000 0.466 196 V N 1.076 120.743 119.914 -0.412 0.000 2.459 196 V HA 0.813 4.940 4.120 0.011 0.000 0.295 196 V C 0.369 175.782 176.094 -1.134 0.000 1.029 196 V CA -0.525 61.415 62.300 -0.600 0.000 0.874 196 V CB 1.074 32.543 31.823 -0.591 0.000 0.985 196 V HN 0.940 nan 8.190 nan 0.000 0.438 197 T N 2.173 116.224 114.554 -0.838 0.000 2.645 197 T HA 0.816 5.172 4.350 0.011 0.000 0.300 197 T C -0.036 174.572 174.700 -0.153 0.000 1.210 197 T CA 0.852 62.478 62.100 -0.791 0.000 1.034 197 T CB 1.364 69.988 68.868 -0.407 0.000 1.537 197 T HN 2.146 nan 8.240 nan 0.000 0.492 198 G N 1.459 110.336 108.800 0.127 0.000 2.660 198 G HA2 0.015 3.982 3.960 0.011 0.000 0.215 198 G HA3 0.015 3.982 3.960 0.011 0.000 0.215 198 G C -2.961 172.131 174.900 0.319 0.000 1.345 198 G CA -0.291 44.916 45.100 0.178 0.000 0.877 198 G HN 0.790 nan 8.290 nan 0.000 0.549 199 P HA 0.371 nan 4.420 nan 0.000 0.282 199 P C 0.078 177.457 177.300 0.131 0.000 1.249 199 P CA -0.194 62.979 63.100 0.122 0.000 0.806 199 P CB 1.015 32.751 31.700 0.058 0.000 0.984 200 D N 0.964 121.387 120.400 0.038 0.000 2.133 200 D HA -0.171 4.475 4.640 0.011 0.000 0.192 200 D C 1.866 178.172 176.300 0.010 0.000 1.001 200 D CA 2.183 56.182 54.000 -0.002 0.000 0.844 200 D CB -0.700 40.048 40.800 -0.087 0.000 0.944 200 D HN 0.458 nan 8.370 nan 0.000 0.447 201 S N -0.690 115.010 115.700 0.001 0.000 2.447 201 S HA -0.055 4.422 4.470 0.011 0.000 0.233 201 S C 0.713 175.315 174.600 0.004 0.000 1.006 201 S CA 0.601 58.796 58.200 -0.009 0.000 0.957 201 S CB 0.087 63.280 63.200 -0.011 0.000 0.773 201 S HN 0.109 nan 8.310 nan 0.000 0.507 202 K N 1.082 121.501 120.400 0.032 0.000 3.333 202 K HA 0.537 4.864 4.320 0.011 0.000 0.173 202 K C -0.562 176.076 176.600 0.063 0.000 1.138 202 K CA 0.209 56.519 56.287 0.038 0.000 0.771 202 K CB 0.841 33.359 32.500 0.032 0.000 0.982 202 K HN 0.287 nan 8.250 nan 0.000 0.572 203 A N 0.299 123.175 122.820 0.093 0.000 2.425 203 A HA 0.475 4.802 4.320 0.011 0.000 0.242 203 A C -0.183 177.424 177.584 0.038 0.000 1.077 203 A CA -0.334 51.771 52.037 0.114 0.000 0.781 203 A CB 0.690 19.819 19.000 0.216 0.000 1.020 203 A HN 0.298 nan 8.150 nan 0.000 0.494 204 V N 0.912 120.819 119.914 -0.012 0.000 2.513 204 V HA 0.689 4.816 4.120 0.011 0.000 0.299 204 V C 0.186 176.226 176.094 -0.090 0.000 1.035 204 V CA 0.028 62.312 62.300 -0.028 0.000 0.889 204 V CB 1.515 33.326 31.823 -0.019 0.000 0.988 204 V HN 1.415 nan 8.190 nan 0.000 0.440 205 A N 6.340 129.125 122.820 -0.058 0.000 2.267 205 A HA 0.727 5.054 4.320 0.011 0.000 0.315 205 A C -0.716 176.839 177.584 -0.048 0.000 1.297 205 A CA -0.457 51.532 52.037 -0.080 0.000 0.865 205 A CB 1.049 20.024 19.000 -0.040 0.000 1.165 205 A HN 0.874 nan 8.150 nan 0.000 0.513 206 V N 4.137 124.026 119.914 -0.042 0.000 2.461 206 V HA 0.201 4.327 4.120 0.011 0.000 0.275 206 V C -0.132 175.988 176.094 0.042 0.000 1.047 206 V CA -0.148 62.151 62.300 -0.001 0.000 0.955 206 V CB 0.876 32.728 31.823 0.047 0.000 0.988 206 V HN 0.715 nan 8.190 nan 0.000 0.471 207 I N 5.509 126.077 120.570 -0.004 0.000 2.371 207 I HA 0.301 4.478 4.170 0.011 0.000 0.290 207 I C 0.450 176.585 176.117 0.030 0.000 1.028 207 I CA 0.300 61.599 61.300 -0.002 0.000 1.345 207 I CB 0.327 38.311 38.000 -0.027 0.000 1.407 207 I HN 0.554 nan 8.210 nan 0.000 0.501 208 H N 5.889 124.937 119.070 -0.037 0.000 2.472 208 H HA 0.327 4.890 4.556 0.011 0.000 0.338 208 H C -1.483 173.910 175.328 0.109 0.000 1.133 208 H CA -0.632 55.432 56.048 0.026 0.000 1.216 208 H CB 2.012 31.772 29.762 -0.003 0.000 1.497 208 H HN 0.511 nan 8.280 nan 0.000 0.500 209 Y N 0.246 120.591 120.300 0.075 0.000 2.322 209 Y HA 0.301 4.861 4.550 0.016 0.000 0.324 209 Y C 0.614 176.552 175.900 0.064 0.000 1.027 209 Y CA 0.144 58.277 58.100 0.054 0.000 1.179 209 Y CB 1.115 39.586 38.460 0.018 0.000 1.136 209 Y HN 1.001 nan 8.280 nan 0.000 0.449 210 G N 3.327 111.920 108.800 -0.345 0.000 2.176 210 G HA2 -0.034 3.933 3.960 0.011 0.000 0.252 210 G HA3 -0.034 3.933 3.960 0.011 0.000 0.252 210 G C 0.724 175.620 174.900 -0.007 0.000 1.024 210 G CA 0.413 45.390 45.100 -0.204 0.000 0.755 210 G HN 2.057 nan 8.290 nan 0.000 0.507 211 G N -2.896 105.944 108.800 0.068 0.000 2.291 211 G HA2 0.189 4.155 3.960 0.011 0.000 0.271 211 G HA3 0.189 4.155 3.960 0.011 0.000 0.271 211 G C 0.077 175.078 174.900 0.169 0.000 1.099 211 G CA 0.548 45.733 45.100 0.142 0.000 0.919 211 G HN 1.884 nan 8.290 nan 0.000 0.496 212 V N -0.034 119.974 119.914 0.156 0.000 2.966 212 V HA 0.534 4.661 4.120 0.011 0.000 0.288 212 V C -2.474 173.532 176.094 -0.148 0.000 1.380 212 V CA -1.338 60.978 62.300 0.026 0.000 0.966 212 V CB 2.807 34.650 31.823 0.034 0.000 1.115 212 V HN 0.150 nan 8.190 nan 0.000 0.436 213 P HA 0.327 nan 4.420 nan 0.000 0.271 213 P C 0.291 177.502 177.300 -0.148 0.000 1.216 213 P CA 0.139 62.997 63.100 -0.403 0.000 0.771 213 P CB 0.794 32.280 31.700 -0.356 0.000 0.864 214 T N -2.403 112.095 114.554 -0.094 0.000 2.966 214 T HA 0.272 4.629 4.350 0.011 0.000 0.254 214 T C 0.134 174.813 174.700 -0.035 0.000 0.961 214 T CA 0.135 62.215 62.100 -0.032 0.000 0.915 214 T CB 0.205 69.081 68.868 0.015 0.000 1.186 214 T HN 0.298 nan 8.240 nan 0.000 0.505 215 D N -0.635 119.740 120.400 -0.042 0.000 2.713 215 D HA 0.613 5.260 4.640 0.011 0.000 0.306 215 D C -1.835 174.451 176.300 -0.024 0.000 1.299 215 D CA -0.325 53.661 54.000 -0.023 0.000 0.823 215 D CB 2.258 43.056 40.800 -0.003 0.000 1.353 215 D HN 0.028 nan 8.370 nan 0.000 0.447 216 V N 0.255 120.164 119.914 -0.009 0.000 3.087 216 V HA 0.645 4.771 4.120 0.011 0.000 0.306 216 V C -0.836 175.255 176.094 -0.005 0.000 1.187 216 V CA -0.663 61.632 62.300 -0.010 0.000 0.999 216 V CB 2.387 34.205 31.823 -0.008 0.000 1.049 216 V HN 0.426 nan 8.190 nan 0.000 0.431 217 V N 2.721 122.631 119.914 -0.008 0.000 2.623 217 V HA 0.533 4.660 4.120 0.011 0.000 0.304 217 V C -0.629 175.501 176.094 0.059 0.000 1.054 217 V CA -0.891 61.414 62.300 0.009 0.000 0.882 217 V CB 2.122 33.890 31.823 -0.092 0.000 1.002 217 V HN 0.844 nan 8.190 nan 0.000 0.424 218 N N 1.499 120.259 118.700 0.101 0.000 2.487 218 N HA 0.305 5.052 4.740 0.011 0.000 0.292 218 N C 0.168 175.780 175.510 0.169 0.000 1.108 218 N CA -0.240 52.873 53.050 0.105 0.000 0.956 218 N CB 1.819 40.357 38.487 0.085 0.000 1.176 218 N HN 0.669 nan 8.380 nan 0.000 0.484 219 S N 0.866 116.626 115.700 0.100 0.000 2.702 219 S HA -0.121 4.355 4.470 0.011 0.000 0.314 219 S C 0.798 175.458 174.600 0.101 0.000 1.244 219 S CA 0.257 58.474 58.200 0.028 0.000 1.058 219 S CB -0.097 63.089 63.200 -0.022 0.000 0.783 219 S HN 0.666 nan 8.310 nan 0.000 0.503 220 W N 3.891 125.217 121.300 0.044 0.000 3.220 220 W HA 0.652 5.318 4.660 0.010 0.000 0.328 220 W C 0.638 177.164 176.519 0.012 0.000 1.205 220 W CA 0.016 57.380 57.345 0.032 0.000 1.773 220 W CB -0.225 29.261 29.460 0.043 0.000 1.086 220 W HN 0.610 nan 8.180 nan 0.000 0.622 221 A N 0.395 122.991 122.820 -0.373 0.000 2.704 221 A HA 0.556 4.883 4.320 0.011 0.000 0.260 221 A C 1.610 179.063 177.584 -0.218 0.000 1.144 221 A CA 0.239 52.093 52.037 -0.305 0.000 0.985 221 A CB -0.486 18.207 19.000 -0.512 0.000 1.256 221 A HN 0.865 nan 8.150 nan 0.000 0.598 222 G N 0.007 108.700 108.800 -0.177 0.000 2.225 222 G HA2 -0.203 3.764 3.960 0.011 0.000 0.267 222 G HA3 -0.203 3.764 3.960 0.011 0.000 0.267 222 G C -0.252 174.583 174.900 -0.108 0.000 1.024 222 G CA 0.631 45.670 45.100 -0.103 0.000 0.784 222 G HN 0.619 nan 8.290 nan 0.000 0.507 223 D N -0.100 120.209 120.400 -0.152 0.000 2.472 223 D HA 0.348 4.995 4.640 0.011 0.000 0.248 223 D C 1.028 177.263 176.300 -0.108 0.000 1.271 223 D CA -0.589 53.336 54.000 -0.125 0.000 0.888 223 D CB -0.553 40.162 40.800 -0.141 0.000 1.337 223 D HN 0.661 nan 8.370 nan 0.000 0.526 224 I N 1.770 122.310 120.570 -0.051 0.000 6.399 224 I HA -0.342 3.835 4.170 0.011 0.000 0.126 224 I C 0.219 176.378 176.117 0.070 0.000 1.513 224 I CA -0.023 61.288 61.300 0.018 0.000 2.479 224 I CB -0.696 37.267 38.000 -0.062 0.000 2.875 224 I HN 0.342 nan 8.210 nan 0.000 0.285 225 L N 6.582 127.849 121.223 0.072 0.000 2.559 225 L HA 0.201 4.548 4.340 0.011 0.000 0.282 225 L C 0.839 177.827 176.870 0.196 0.000 1.232 225 L CA 1.004 55.860 54.840 0.026 0.000 0.885 225 L CB 0.183 42.248 42.059 0.009 0.000 1.131 225 L HN 0.596 nan 8.230 nan 0.000 0.498 226 R N 2.179 122.774 120.500 0.159 0.000 2.747 226 R HA 0.724 5.071 4.340 0.011 0.000 0.272 226 R C -1.044 175.379 176.300 0.205 0.000 1.032 226 R CA -0.625 55.604 56.100 0.215 0.000 0.896 226 R CB 1.341 31.787 30.300 0.244 0.000 1.253 226 R HN 0.563 nan 8.270 nan 0.000 0.461 227 T N -1.705 112.963 114.554 0.191 0.000 2.598 227 T HA 0.162 4.518 4.350 0.011 0.000 0.289 227 T C 0.213 174.997 174.700 0.139 0.000 1.056 227 T CA -0.374 61.846 62.100 0.200 0.000 1.088 227 T CB 1.451 70.463 68.868 0.239 0.000 1.519 227 T HN 0.641 nan 8.240 nan 0.000 0.488 228 Q N 0.284 120.147 119.800 0.105 0.000 2.084 228 Q HA -0.042 4.305 4.340 0.011 0.000 0.202 228 Q C -0.186 175.819 176.000 0.007 0.000 0.978 228 Q CA 1.508 57.339 55.803 0.047 0.000 0.844 228 Q CB -0.040 28.714 28.738 0.026 0.000 0.898 228 Q HN 0.664 nan 8.270 nan 0.000 0.426 229 E N -0.032 120.108 120.200 -0.100 0.000 2.637 229 E HA -0.167 4.190 4.350 0.011 0.000 0.265 229 E C -0.491 175.902 176.600 -0.346 0.000 1.073 229 E CA 1.163 57.497 56.400 -0.110 0.000 0.778 229 E CB -2.177 27.691 29.700 0.279 0.000 1.362 229 E HN 0.389 nan 8.360 nan 0.000 0.413 230 S N -2.028 113.201 115.700 -0.786 0.000 2.611 230 S HA 0.441 4.918 4.470 0.011 0.000 0.268 230 S C -0.474 173.854 174.600 -0.453 0.000 1.156 230 S CA 0.007 57.968 58.200 -0.397 0.000 0.817 230 S CB 2.164 65.489 63.200 0.209 0.000 1.122 230 S HN 0.291 nan 8.310 nan 0.000 0.466 231 S N 1.162 116.920 115.700 0.097 0.000 2.563 231 S HA 0.277 4.754 4.470 0.011 0.000 0.294 231 S C 0.995 175.682 174.600 0.146 0.000 1.279 231 S CA -0.026 58.292 58.200 0.197 0.000 1.069 231 S CB -1.681 61.770 63.200 0.417 0.000 0.828 231 S HN 1.287 nan 8.310 nan 0.000 0.497 232 c N 4.159 122.822 118.600 0.105 0.000 2.641 232 c HA 0.816 5.392 4.570 0.011 0.000 0.318 232 c C 0.439 174.671 174.090 0.236 0.000 1.490 232 c CA -0.728 55.707 56.329 0.177 0.000 2.260 232 c CB -0.255 42.338 42.510 0.138 0.000 2.103 232 c HN 0.755 nan 8.230 nan 0.000 0.641 233 T N 0.500 115.225 114.554 0.285 0.000 2.890 233 T HA 0.445 4.802 4.350 0.011 0.000 0.295 233 T C -0.845 174.050 174.700 0.325 0.000 0.993 233 T CA -0.139 62.122 62.100 0.267 0.000 0.979 233 T CB 0.585 69.567 68.868 0.189 0.000 0.967 233 T HN 0.876 nan 8.240 nan 0.000 0.441 234 c N 4.526 123.281 118.600 0.258 0.000 2.281 234 c HA 0.635 5.212 4.570 0.011 0.000 0.325 234 c C 0.204 174.414 174.090 0.200 0.000 1.282 234 c CA -0.901 55.575 56.329 0.244 0.000 1.640 234 c CB -1.073 41.544 42.510 0.178 0.000 2.288 234 c HN 0.794 nan 8.230 nan 0.000 0.507 235 I N 3.363 124.074 120.570 0.235 0.000 2.410 235 I HA 0.237 4.414 4.170 0.011 0.000 0.286 235 I C 0.038 176.217 176.117 0.104 0.000 1.009 235 I CA -0.060 61.328 61.300 0.148 0.000 1.111 235 I CB 1.260 39.310 38.000 0.084 0.000 1.262 235 I HN 0.751 nan 8.210 nan 0.000 0.443 236 Q N 4.718 124.550 119.800 0.053 0.000 2.443 236 Q HA -0.261 4.086 4.340 0.011 0.000 0.337 236 Q C 1.117 176.984 176.000 -0.223 0.000 1.401 236 Q CA 0.859 56.656 55.803 -0.009 0.000 0.943 236 Q CB -1.084 27.666 28.738 0.021 0.000 1.177 236 Q HN 1.229 nan 8.270 nan 0.000 0.394 237 G N -0.764 107.786 108.800 -0.416 0.000 2.253 237 G HA2 -0.269 3.698 3.960 0.011 0.000 0.251 237 G HA3 -0.269 3.698 3.960 0.011 0.000 0.251 237 G C -0.275 174.307 174.900 -0.531 0.000 0.998 237 G CA 0.216 44.632 45.100 -1.141 0.000 0.621 237 G HN 0.462 nan 8.290 nan 0.000 0.524 238 D N 0.452 120.715 120.400 -0.230 0.000 2.278 238 D HA 0.616 5.263 4.640 0.011 0.000 0.245 238 D C 0.048 176.305 176.300 -0.072 0.000 1.052 238 D CA -0.116 53.776 54.000 -0.179 0.000 0.834 238 D CB 1.372 42.040 40.800 -0.220 0.000 1.194 238 D HN 0.265 nan 8.370 nan 0.000 0.481 239 c N 2.656 121.205 118.600 -0.085 0.000 2.355 239 c HA 0.561 5.138 4.570 0.011 0.000 0.332 239 c C -0.675 173.498 174.090 0.139 0.000 1.255 239 c CA -0.841 55.581 56.329 0.155 0.000 1.792 239 c CB -0.451 42.180 42.510 0.201 0.000 2.300 239 c HN 0.444 nan 8.230 nan 0.000 0.515 240 Y N 1.159 121.647 120.300 0.314 0.000 2.409 240 Y HA 0.676 5.232 4.550 0.011 0.000 0.343 240 Y C -0.131 176.029 175.900 0.432 0.000 0.973 240 Y CA -0.876 57.377 58.100 0.254 0.000 1.064 240 Y CB 0.749 39.254 38.460 0.076 0.000 1.207 240 Y HN 0.978 nan 8.280 nan 0.000 0.452 241 W N 0.527 121.943 121.300 0.192 0.000 3.018 241 W HA 0.895 5.564 4.660 0.015 0.000 0.352 241 W C -2.405 174.204 176.519 0.149 0.000 1.230 241 W CA -1.452 55.976 57.345 0.138 0.000 1.162 241 W CB 0.631 30.147 29.460 0.094 0.000 1.483 241 W HN 0.301 nan 8.180 nan 0.000 0.584 242 V N 2.332 122.356 119.914 0.184 0.000 2.680 242 V HA 0.617 4.744 4.120 0.011 0.000 0.309 242 V C -0.066 176.166 176.094 0.230 0.000 1.052 242 V CA -1.051 61.296 62.300 0.078 0.000 0.908 242 V CB 1.330 33.183 31.823 0.051 0.000 1.001 242 V HN 0.708 nan 8.190 nan 0.000 0.431 243 M N 2.044 121.804 119.600 0.268 0.000 2.619 243 M HA 0.629 5.116 4.480 0.011 0.000 0.297 243 M C -0.875 175.701 176.300 0.460 0.000 1.229 243 M CA -0.481 55.059 55.300 0.399 0.000 0.860 243 M CB 2.823 35.749 32.600 0.543 0.000 1.741 243 M HN 0.536 nan 8.290 nan 0.000 0.462 244 T N 0.512 115.273 114.554 0.345 0.000 2.879 244 T HA 0.379 4.736 4.350 0.011 0.000 0.290 244 T C -1.584 173.061 174.700 -0.092 0.000 0.993 244 T CA -0.552 61.681 62.100 0.221 0.000 0.975 244 T CB 1.365 70.341 68.868 0.181 0.000 0.981 244 T HN 0.510 nan 8.240 nan 0.000 0.439 245 D N 1.744 121.881 120.400 -0.439 0.000 2.505 245 D HA 0.661 5.308 4.640 0.011 0.000 0.250 245 D C 0.024 176.045 176.300 -0.465 0.000 1.164 245 D CA 0.222 53.798 54.000 -0.707 0.000 0.870 245 D CB 1.261 41.049 40.800 -1.688 0.000 1.160 245 D HN 0.896 nan 8.370 nan 0.000 0.549 246 G N 2.909 111.547 108.800 -0.270 0.000 2.327 246 G HA2 0.199 4.166 3.960 0.011 0.000 0.291 246 G HA3 0.199 4.166 3.960 0.011 0.000 0.291 246 G C -3.087 171.754 174.900 -0.097 0.000 1.290 246 G CA -0.862 44.123 45.100 -0.190 0.000 0.857 246 G HN 0.265 nan 8.290 nan 0.000 0.520 247 P HA 0.401 nan 4.420 nan 0.000 0.269 247 P C 0.743 178.053 177.300 0.015 0.000 1.215 247 P CA 0.793 63.847 63.100 -0.076 0.000 0.780 247 P CB 1.159 32.763 31.700 -0.159 0.000 0.898 248 A N 2.454 125.270 122.820 -0.008 0.000 1.935 248 A HA -0.097 4.230 4.320 0.011 0.000 0.214 248 A C 1.404 178.912 177.584 -0.128 0.000 1.178 248 A CA 1.380 53.446 52.037 0.049 0.000 0.640 248 A CB -1.040 17.984 19.000 0.040 0.000 0.825 248 A HN 0.679 nan 8.150 nan 0.000 0.447 249 N N 1.036 119.612 118.700 -0.207 0.000 2.060 249 N HA 0.008 4.754 4.740 0.011 0.000 0.216 249 N C 0.931 175.927 175.510 -0.856 0.000 1.047 249 N CA 0.430 53.278 53.050 -0.337 0.000 1.062 249 N CB -1.105 37.295 38.487 -0.145 0.000 1.341 249 N HN 0.578 nan 8.380 nan 0.000 0.550 250 R N -0.315 119.600 120.500 -0.975 0.000 3.213 250 R HA -0.199 4.148 4.340 0.011 0.000 0.282 250 R C 0.153 175.478 176.300 -1.624 0.000 0.952 250 R CA -0.044 55.054 56.100 -1.670 0.000 1.176 250 R CB -0.476 29.390 30.300 -0.723 0.000 1.142 250 R HN 0.537 nan 8.270 nan 0.000 0.495 251 Q N -0.013 118.912 119.800 -1.457 0.000 2.330 251 Q HA 0.292 4.639 4.340 0.011 0.000 0.279 251 Q C -0.905 174.964 176.000 -0.218 0.000 1.024 251 Q CA 0.905 56.367 55.803 -0.568 0.000 0.900 251 Q CB 1.109 29.744 28.738 -0.171 0.000 1.221 251 Q HN 0.608 nan 8.270 nan 0.000 0.396 252 A N 3.798 126.598 122.820 -0.033 0.000 2.726 252 A HA 0.693 5.020 4.320 0.011 0.000 0.248 252 A C -1.160 176.047 177.584 -0.628 0.000 1.249 252 A CA -0.636 51.264 52.037 -0.229 0.000 0.846 252 A CB 1.263 20.192 19.000 -0.119 0.000 1.391 252 A HN 0.750 nan 8.150 nan 0.000 0.497 253 Q N -1.090 118.273 119.800 -0.729 0.000 2.394 253 Q HA 0.634 4.981 4.340 0.011 0.000 0.273 253 Q C -2.141 173.514 176.000 -0.575 0.000 1.089 253 Q CA -0.351 55.077 55.803 -0.625 0.000 0.812 253 Q CB 2.362 31.132 28.738 0.053 0.000 1.353 253 Q HN 0.630 nan 8.270 nan 0.000 0.438 254 Y N -0.454 120.022 120.300 0.293 0.000 2.504 254 Y HA 0.633 5.189 4.550 0.011 0.000 0.344 254 Y C -0.396 175.497 175.900 -0.012 0.000 1.023 254 Y CA -1.053 57.159 58.100 0.186 0.000 1.020 254 Y CB 1.951 40.445 38.460 0.056 0.000 1.282 254 Y HN 0.324 nan 8.280 nan 0.000 0.454 255 R N 2.272 122.789 120.500 0.028 0.000 2.774 255 R HA 0.726 5.073 4.340 0.011 0.000 0.272 255 R C -1.639 174.429 176.300 -0.387 0.000 1.000 255 R CA -1.091 54.782 56.100 -0.378 0.000 0.906 255 R CB 2.900 32.694 30.300 -0.843 0.000 1.227 255 R HN 0.669 nan 8.270 nan 0.000 0.468 256 I N 1.573 121.816 120.570 -0.545 0.000 2.404 256 I HA 0.391 4.567 4.170 0.011 0.000 0.293 256 I C -0.904 174.769 176.117 -0.740 0.000 0.992 256 I CA -0.736 60.276 61.300 -0.481 0.000 1.149 256 I CB 1.067 38.879 38.000 -0.314 0.000 1.315 256 I HN 0.377 nan 8.210 nan 0.000 0.446 257 Y N 4.019 123.896 120.300 -0.705 0.000 2.468 257 Y HA 0.531 5.088 4.550 0.012 0.000 0.342 257 Y C -0.052 175.364 175.900 -0.806 0.000 1.021 257 Y CA -0.723 56.842 58.100 -0.891 0.000 1.079 257 Y CB 2.113 39.691 38.460 -1.470 0.000 1.226 257 Y HN 0.416 nan 8.280 nan 0.000 0.460 258 K N 2.062 122.236 120.400 -0.377 0.000 2.578 258 K HA 0.833 5.160 4.320 0.011 0.000 0.250 258 K C -1.751 174.755 176.600 -0.158 0.000 0.955 258 K CA -0.472 55.594 56.287 -0.368 0.000 0.825 258 K CB 1.011 33.242 32.500 -0.449 0.000 1.151 258 K HN 0.752 nan 8.250 nan 0.000 0.432 259 A N 3.386 126.209 122.820 0.004 0.000 2.337 259 A HA 0.495 4.822 4.320 0.011 0.000 0.331 259 A C -1.204 176.332 177.584 -0.080 0.000 1.137 259 A CA -0.900 51.168 52.037 0.052 0.000 0.807 259 A CB 1.149 20.292 19.000 0.238 0.000 1.250 259 A HN 0.852 nan 8.150 nan 0.000 0.468 260 N N 0.712 119.342 118.700 -0.117 0.000 2.284 260 N HA 0.233 4.980 4.740 0.011 0.000 0.300 260 N C -0.765 174.575 175.510 -0.283 0.000 1.047 260 N CA -0.225 52.720 53.050 -0.175 0.000 0.821 260 N CB 1.294 39.693 38.487 -0.147 0.000 1.337 260 N HN 0.702 nan 8.380 nan 0.000 0.482 261 Q N 1.794 121.312 119.800 -0.469 0.000 2.408 261 Q HA -0.248 4.099 4.340 0.011 0.000 0.290 261 Q C 0.778 176.081 176.000 -1.161 0.000 1.221 261 Q CA 0.981 56.078 55.803 -1.176 0.000 0.895 261 Q CB -1.661 26.753 28.738 -0.539 0.000 1.241 261 Q HN 1.092 nan 8.270 nan 0.000 0.494 262 G N -0.824 107.571 108.800 -0.675 0.000 2.179 262 G HA2 -0.312 3.655 3.960 0.011 0.000 0.260 262 G HA3 -0.312 3.655 3.960 0.011 0.000 0.260 262 G C -0.079 174.757 174.900 -0.106 0.000 0.977 262 G CA 0.167 45.137 45.100 -0.216 0.000 0.641 262 G HN 0.177 nan 8.290 nan 0.000 0.533 263 R N 0.270 120.692 120.500 -0.130 0.000 2.255 263 R HA 0.507 4.854 4.340 0.011 0.000 0.326 263 R C 0.771 177.064 176.300 -0.012 0.000 0.986 263 R CA -1.039 55.027 56.100 -0.057 0.000 0.847 263 R CB 0.615 30.872 30.300 -0.070 0.000 1.111 263 R HN 0.360 nan 8.270 nan 0.000 0.452 264 I N 5.241 125.832 120.570 0.035 0.000 2.668 264 I HA -0.083 4.093 4.170 0.011 0.000 0.285 264 I C 1.748 177.868 176.117 0.006 0.000 1.168 264 I CA 0.753 62.089 61.300 0.060 0.000 1.424 264 I CB 0.418 38.468 38.000 0.084 0.000 1.377 264 I HN 0.626 nan 8.210 nan 0.000 0.560 265 I N 2.755 123.310 120.570 -0.025 0.000 4.225 265 I HA 0.584 4.760 4.170 0.011 0.000 0.327 265 I C 0.387 176.463 176.117 -0.067 0.000 1.422 265 I CA -0.196 61.074 61.300 -0.050 0.000 1.150 265 I CB 0.640 38.599 38.000 -0.068 0.000 1.192 265 I HN 0.559 nan 8.210 nan 0.000 0.440 266 G N 2.096 110.848 108.800 -0.079 0.000 2.596 266 G HA2 0.527 4.494 3.960 0.011 0.000 0.296 266 G HA3 0.527 4.494 3.960 0.011 0.000 0.296 266 G C -1.904 172.888 174.900 -0.180 0.000 1.513 266 G CA -0.522 44.510 45.100 -0.115 0.000 0.851 266 G HN 0.441 nan 8.290 nan 0.000 0.548 267 Q N -0.870 118.784 119.800 -0.244 0.000 2.482 267 Q HA 0.835 5.181 4.340 0.011 0.000 0.286 267 Q C -1.415 174.346 176.000 -0.399 0.000 1.007 267 Q CA -1.082 54.441 55.803 -0.467 0.000 0.801 267 Q CB 2.330 30.694 28.738 -0.624 0.000 1.455 267 Q HN 0.455 nan 8.270 nan 0.000 0.398 268 T N 1.004 115.265 114.554 -0.489 0.000 2.933 268 T HA 0.370 4.727 4.350 0.011 0.000 0.305 268 T C -1.482 172.980 174.700 -0.397 0.000 1.092 268 T CA -0.739 61.163 62.100 -0.330 0.000 1.008 268 T CB 1.442 70.195 68.868 -0.192 0.000 1.102 268 T HN 0.523 nan 8.240 nan 0.000 0.469 269 D N 1.610 121.846 120.400 -0.274 0.000 2.255 269 D HA 0.421 5.068 4.640 0.011 0.000 0.249 269 D C -0.128 176.076 176.300 -0.159 0.000 1.078 269 D CA -0.274 53.588 54.000 -0.231 0.000 0.896 269 D CB 0.990 41.700 40.800 -0.149 0.000 1.194 269 D HN 0.377 nan 8.370 nan 0.000 0.429 270 I N 1.228 121.713 120.570 -0.140 0.000 2.328 270 I HA 0.084 4.260 4.170 0.011 0.000 0.287 270 I C 0.366 176.567 176.117 0.140 0.000 1.012 270 I CA -0.574 60.605 61.300 -0.201 0.000 1.195 270 I CB 1.360 39.183 38.000 -0.296 0.000 1.350 270 I HN 0.125 nan 8.210 nan 0.000 0.464 271 S N 6.643 122.486 115.700 0.237 0.000 2.474 271 S HA 0.392 4.869 4.470 0.011 0.000 0.276 271 S C -0.508 174.333 174.600 0.401 0.000 1.227 271 S CA 0.081 58.458 58.200 0.295 0.000 1.050 271 S CB 0.150 63.494 63.200 0.241 0.000 0.939 271 S HN 0.443 nan 8.310 nan 0.000 0.490 272 F N 5.379 125.472 119.950 0.239 0.000 2.675 272 F HA 0.345 4.878 4.527 0.011 0.000 0.390 272 F C -0.652 175.319 175.800 0.286 0.000 1.421 272 F CA -1.207 56.925 58.000 0.219 0.000 1.091 272 F CB -0.185 38.892 39.000 0.128 0.000 2.085 272 F HN 0.492 nan 8.300 nan 0.000 0.525 273 N N 0.999 119.894 118.700 0.325 0.000 2.483 273 N HA 0.397 5.144 4.740 0.011 0.000 0.264 273 N C 1.339 176.922 175.510 0.121 0.000 1.197 273 N CA 1.616 54.807 53.050 0.235 0.000 0.927 273 N CB 1.143 39.743 38.487 0.189 0.000 1.065 273 N HN 0.732 nan 8.380 nan 0.000 0.461 274 G N 0.812 109.706 108.800 0.157 0.000 2.320 274 G HA2 -0.228 3.739 3.960 0.011 0.000 0.242 274 G HA3 -0.228 3.739 3.960 0.011 0.000 0.242 274 G C 0.484 175.262 174.900 -0.204 0.000 1.033 274 G CA 0.188 45.224 45.100 -0.107 0.000 0.620 274 G HN 0.874 nan 8.290 nan 0.000 0.517 275 G N -0.553 108.061 108.800 -0.310 0.000 2.425 275 G HA2 0.578 4.545 3.960 0.011 0.000 0.302 275 G HA3 0.578 4.545 3.960 0.011 0.000 0.302 275 G C -0.882 173.918 174.900 -0.166 0.000 1.159 275 G CA 0.158 44.771 45.100 -0.811 0.000 0.865 275 G HN 0.636 nan 8.290 nan 0.000 0.515 276 H N 0.712 119.682 119.070 -0.166 0.000 2.856 276 H HA 0.462 5.025 4.556 0.011 0.000 0.355 276 H C -1.307 173.981 175.328 -0.066 0.000 1.079 276 H CA -0.465 55.641 56.048 0.096 0.000 1.240 276 H CB 1.905 31.890 29.762 0.372 0.000 1.701 276 H HN 0.298 nan 8.280 nan 0.000 0.527 277 I N 4.167 124.397 120.570 -0.567 0.000 2.533 277 I HA 0.301 4.478 4.170 0.011 0.000 0.290 277 I C -0.774 175.232 176.117 -0.186 0.000 1.056 277 I CA -0.444 60.639 61.300 -0.361 0.000 1.057 277 I CB 2.246 39.943 38.000 -0.504 0.000 1.240 277 I HN 0.494 nan 8.210 nan 0.000 0.423 278 E N 4.648 124.806 120.200 -0.070 0.000 2.390 278 E HA 0.252 4.609 4.350 0.011 0.000 0.280 278 E C -1.183 175.422 176.600 0.009 0.000 0.992 278 E CA -0.855 55.548 56.400 0.006 0.000 0.790 278 E CB 2.266 31.990 29.700 0.041 0.000 1.248 278 E HN 0.552 nan 8.360 nan 0.000 0.447 279 E N 0.039 120.265 120.200 0.043 0.000 2.210 279 E HA -0.220 4.137 4.350 0.011 0.000 0.201 279 E C -0.729 175.875 176.600 0.007 0.000 1.339 279 E CA 0.153 56.569 56.400 0.027 0.000 0.699 279 E CB -1.698 27.977 29.700 -0.042 0.000 1.126 279 E HN 0.353 nan 8.360 nan 0.000 0.355 280 c N 1.289 119.906 118.600 0.029 0.000 2.653 280 c HA 0.175 4.752 4.570 0.011 0.000 0.421 280 c C 1.193 175.314 174.090 0.052 0.000 1.334 280 c CA -0.216 56.127 56.329 0.022 0.000 1.885 280 c CB 0.460 42.981 42.510 0.017 0.000 2.645 280 c HN 0.374 nan 8.230 nan 0.000 0.601 281 S N 2.050 117.785 115.700 0.058 0.000 2.448 281 S HA 0.452 4.929 4.470 0.011 0.000 0.320 281 S C -0.380 174.292 174.600 0.120 0.000 1.071 281 S CA -0.439 57.826 58.200 0.108 0.000 1.113 281 S CB 0.428 63.697 63.200 0.116 0.000 0.972 281 S HN 0.837 nan 8.310 nan 0.000 0.465 282 c N 3.447 122.133 118.600 0.144 0.000 2.614 282 c HA 0.899 5.475 4.570 0.011 0.000 0.320 282 c C -0.754 173.457 174.090 0.202 0.000 1.200 282 c CA -0.877 55.488 56.329 0.061 0.000 1.700 282 c CB 0.497 43.036 42.510 0.049 0.000 2.275 282 c HN 0.959 nan 8.230 nan 0.000 0.492 283 Y N 0.155 120.517 120.300 0.102 0.000 2.655 283 Y HA 0.827 5.384 4.550 0.011 0.000 0.336 283 Y C -3.201 172.770 175.900 0.117 0.000 1.154 283 Y CA -3.072 55.126 58.100 0.163 0.000 1.055 283 Y CB 0.160 38.763 38.460 0.239 0.000 1.295 283 Y HN 0.387 nan 8.280 nan 0.000 0.465 284 P HA 0.431 nan 4.420 nan 0.000 0.285 284 P C -1.377 176.040 177.300 0.194 0.000 1.269 284 P CA -0.446 62.722 63.100 0.113 0.000 0.844 284 P CB 1.499 33.276 31.700 0.128 0.000 1.094 285 N N 0.661 119.407 118.700 0.076 0.000 2.864 285 N HA 0.123 4.870 4.740 0.011 0.000 0.247 285 N C -1.264 174.258 175.510 0.020 0.000 1.071 285 N CA -0.018 53.087 53.050 0.092 0.000 1.056 285 N CB 0.416 38.988 38.487 0.142 0.000 1.661 285 N HN 0.352 nan 8.380 nan 0.000 0.570 286 D N 2.891 123.304 120.400 0.022 0.000 2.701 286 D HA -0.160 4.487 4.640 0.011 0.000 0.235 286 D C 0.961 177.258 176.300 -0.006 0.000 1.155 286 D CA 2.062 56.065 54.000 0.005 0.000 0.649 286 D CB -1.214 39.583 40.800 -0.005 0.000 1.050 286 D HN 1.101 nan 8.370 nan 0.000 0.425 287 G N -0.901 107.896 108.800 -0.005 0.000 2.189 287 G HA2 -0.386 3.581 3.960 0.011 0.000 0.267 287 G HA3 -0.386 3.581 3.960 0.011 0.000 0.267 287 G C 0.435 175.295 174.900 -0.067 0.000 0.975 287 G CA 1.161 46.249 45.100 -0.021 0.000 0.644 287 G HN 0.545 nan 8.290 nan 0.000 0.537 288 K N -0.930 119.422 120.400 -0.080 0.000 2.313 288 K HA 0.740 5.067 4.320 0.011 0.000 0.235 288 K C -0.461 176.032 176.600 -0.178 0.000 1.035 288 K CA -0.957 55.248 56.287 -0.136 0.000 0.868 288 K CB 2.480 34.927 32.500 -0.088 0.000 1.232 288 K HN 0.018 nan 8.250 nan 0.000 0.459 289 V N 1.934 121.706 119.914 -0.236 0.000 2.384 289 V HA 0.219 4.346 4.120 0.011 0.000 0.287 289 V C -0.691 175.260 176.094 -0.238 0.000 1.020 289 V CA -0.634 61.518 62.300 -0.248 0.000 0.850 289 V CB 1.185 32.839 31.823 -0.282 0.000 0.987 289 V HN 0.655 nan 8.190 nan 0.000 0.436 290 E N 3.559 123.515 120.200 -0.408 0.000 2.171 290 E HA 0.610 4.966 4.350 0.011 0.000 0.271 290 E C -1.254 175.054 176.600 -0.485 0.000 0.916 290 E CA -0.500 55.650 56.400 -0.418 0.000 0.774 290 E CB 1.879 31.272 29.700 -0.512 0.000 1.128 290 E HN 0.691 nan 8.360 nan 0.000 0.403 291 c N 1.853 120.356 118.600 -0.162 0.000 2.707 291 c HA 0.651 5.227 4.570 0.011 0.000 0.313 291 c C -0.325 173.777 174.090 0.020 0.000 1.209 291 c CA -0.845 55.441 56.329 -0.071 0.000 1.635 291 c CB 1.141 43.615 42.510 -0.060 0.000 2.206 291 c HN 0.480 nan 8.230 nan 0.000 0.485 292 V N 1.686 121.630 119.914 0.050 0.000 2.409 292 V HA 0.433 4.560 4.120 0.011 0.000 0.290 292 V C 0.051 176.135 176.094 -0.017 0.000 1.017 292 V CA -0.152 62.160 62.300 0.019 0.000 0.841 292 V CB 0.677 32.543 31.823 0.073 0.000 1.003 292 V HN 1.175 nan 8.190 nan 0.000 0.426 293 c N 3.454 122.016 118.600 -0.064 0.000 2.621 293 c HA 0.744 5.321 4.570 0.011 0.000 0.391 293 c C 0.371 174.428 174.090 -0.055 0.000 2.609 293 c CA -0.854 55.440 56.329 -0.060 0.000 1.817 293 c CB 1.180 43.640 42.510 -0.084 0.000 2.368 293 c HN 0.896 nan 8.230 nan 0.000 0.422 294 R N 1.129 121.605 120.500 -0.041 0.000 2.476 294 R HA 0.353 4.699 4.340 0.011 0.000 0.305 294 R C -1.836 174.504 176.300 0.066 0.000 0.965 294 R CA -0.084 56.012 56.100 -0.007 0.000 0.867 294 R CB 1.016 31.294 30.300 -0.037 0.000 1.176 294 R HN 0.832 nan 8.270 nan 0.000 0.447 295 D N 3.197 123.670 120.400 0.122 0.000 2.359 295 D HA 0.087 4.734 4.640 0.011 0.000 0.230 295 D C -0.410 176.036 176.300 0.243 0.000 1.118 295 D CA -0.194 53.962 54.000 0.261 0.000 0.844 295 D CB 1.368 42.330 40.800 0.271 0.000 1.059 295 D HN 0.635 nan 8.370 nan 0.000 0.493 296 N N 3.247 122.151 118.700 0.341 0.000 2.236 296 N HA 0.074 4.821 4.740 0.011 0.000 0.196 296 N C 0.539 176.081 175.510 0.054 0.000 1.114 296 N CA -0.246 52.870 53.050 0.109 0.000 0.859 296 N CB 0.252 38.788 38.487 0.081 0.000 0.982 296 N HN 0.472 nan 8.380 nan 0.000 0.493 297 W N -0.660 120.519 121.300 -0.203 0.000 2.783 297 W HA 0.282 4.949 4.660 0.011 0.000 0.287 297 W C 1.826 178.306 176.519 -0.064 0.000 1.085 297 W CA 1.245 58.455 57.345 -0.224 0.000 1.646 297 W CB -0.547 28.733 29.460 -0.300 0.000 1.135 297 W HN -0.009 nan 8.180 nan 0.000 0.548 298 T N -1.352 113.226 114.554 0.040 0.000 3.029 298 T HA 0.314 4.671 4.350 0.011 0.000 0.256 298 T C 0.375 175.023 174.700 -0.085 0.000 0.914 298 T CA 0.619 62.599 62.100 -0.199 0.000 0.880 298 T CB -0.667 67.807 68.868 -0.655 0.000 1.246 298 T HN 0.050 nan 8.240 nan 0.000 0.523 299 G N 0.716 109.529 108.800 0.021 0.000 2.416 299 G HA2 0.475 4.442 3.960 0.011 0.000 0.329 299 G HA3 0.475 4.442 3.960 0.011 0.000 0.329 299 G C 0.720 175.694 174.900 0.123 0.000 1.173 299 G CA 0.139 45.278 45.100 0.064 0.000 0.929 299 G HN 0.261 nan 8.290 nan 0.000 0.475 300 T N -1.190 113.440 114.554 0.127 0.000 3.069 300 T HA 0.087 4.444 4.350 0.011 0.000 0.252 300 T C 0.769 175.476 174.700 0.012 0.000 1.053 300 T CA -0.337 61.806 62.100 0.072 0.000 0.964 300 T CB -0.228 68.669 68.868 0.047 0.000 1.005 300 T HN 0.520 nan 8.240 nan 0.000 0.532 301 N N 1.359 120.143 118.700 0.139 0.000 2.458 301 N HA 0.321 5.068 4.740 0.011 0.000 0.271 301 N C -0.649 174.998 175.510 0.230 0.000 1.210 301 N CA -0.921 52.221 53.050 0.152 0.000 0.978 301 N CB 0.784 39.465 38.487 0.323 0.000 1.206 301 N HN 0.172 nan 8.380 nan 0.000 0.536 302 R N -0.411 120.176 120.500 0.146 0.000 2.407 302 R HA 0.447 4.794 4.340 0.011 0.000 0.303 302 R C -2.339 173.905 176.300 -0.093 0.000 0.981 302 R CA -1.637 54.487 56.100 0.041 0.000 0.905 302 R CB 1.266 31.544 30.300 -0.036 0.000 1.099 302 R HN 0.464 nan 8.270 nan 0.000 0.459 303 P HA 0.077 nan 4.420 nan 0.000 0.272 303 P C -0.837 176.267 177.300 -0.327 0.000 1.223 303 P CA -0.194 62.556 63.100 -0.583 0.000 0.784 303 P CB 0.752 32.218 31.700 -0.390 0.000 0.923 304 V N 3.446 123.150 119.914 -0.349 0.000 2.709 304 V HA 0.540 4.667 4.120 0.011 0.000 0.308 304 V C 0.027 175.961 176.094 -0.266 0.000 1.062 304 V CA -0.585 61.555 62.300 -0.267 0.000 0.901 304 V CB 1.677 33.272 31.823 -0.381 0.000 1.003 304 V HN 0.409 nan 8.190 nan 0.000 0.425 305 L N 3.404 124.519 121.223 -0.181 0.000 2.327 305 L HA 1.009 5.356 4.340 0.011 0.000 0.258 305 L C -1.607 175.237 176.870 -0.044 0.000 1.024 305 L CA -0.859 53.891 54.840 -0.150 0.000 0.825 305 L CB 2.579 44.505 42.059 -0.223 0.000 1.386 305 L HN 0.333 nan 8.230 nan 0.000 0.417 306 V N 2.649 122.561 119.914 -0.003 0.000 2.488 306 V HA 0.439 4.566 4.120 0.011 0.000 0.293 306 V C -0.233 175.864 176.094 0.005 0.000 1.027 306 V CA -0.108 62.202 62.300 0.016 0.000 0.862 306 V CB 1.555 33.427 31.823 0.082 0.000 1.008 306 V HN 0.587 nan 8.190 nan 0.000 0.428 307 I N 3.635 124.173 120.570 -0.053 0.000 2.315 307 I HA 0.433 4.610 4.170 0.011 0.000 0.291 307 I C 0.859 176.916 176.117 -0.100 0.000 1.006 307 I CA 0.120 61.390 61.300 -0.050 0.000 1.265 307 I CB 1.630 39.580 38.000 -0.084 0.000 1.387 307 I HN 0.558 nan 8.210 nan 0.000 0.475 311 D N 0.968 121.419 120.400 0.086 0.000 2.328 311 D HA 0.105 4.752 4.640 0.011 0.000 0.221 311 D C 1.043 177.372 176.300 0.048 0.000 1.072 311 D CA -0.309 53.722 54.000 0.051 0.000 0.850 311 D CB -0.004 40.808 40.800 0.020 0.000 0.922 311 D HN -0.023 nan 8.370 nan 0.000 0.516 312 L N -0.044 121.231 121.223 0.086 0.000 5.051 312 L HA -0.226 4.121 4.340 0.011 0.000 0.432 312 L C 0.455 177.393 176.870 0.112 0.000 1.055 312 L CA 0.975 55.860 54.840 0.076 0.000 1.095 312 L CB -2.733 39.331 42.059 0.007 0.000 1.957 312 L HN 0.395 nan 8.230 nan 0.000 0.727 313 S N 0.071 115.811 115.700 0.067 0.000 2.576 313 S HA 0.555 5.031 4.470 0.011 0.000 0.276 313 S C -0.322 174.316 174.600 0.065 0.000 1.339 313 S CA 0.368 58.582 58.200 0.023 0.000 1.039 313 S CB 1.311 64.476 63.200 -0.058 0.000 0.902 313 S HN 0.565 nan 8.310 nan 0.000 0.516 314 Y N -0.946 119.313 120.300 -0.069 0.000 2.597 314 Y HA 0.824 5.381 4.550 0.012 0.000 0.340 314 Y C -0.750 175.099 175.900 -0.085 0.000 1.097 314 Y CA -1.554 56.496 58.100 -0.084 0.000 1.037 314 Y CB 0.894 39.288 38.460 -0.110 0.000 1.305 314 Y HN 0.645 nan 8.280 nan 0.000 0.463 315 R N 1.012 121.529 120.500 0.029 0.000 2.668 315 R HA 0.863 5.210 4.340 0.011 0.000 0.279 315 R C -1.651 174.686 176.300 0.062 0.000 0.976 315 R CA -0.970 55.119 56.100 -0.019 0.000 0.978 315 R CB 2.117 32.403 30.300 -0.023 0.000 1.133 315 R HN 0.781 nan 8.270 nan 0.000 0.484 316 V N 1.273 121.166 119.914 -0.035 0.000 3.120 316 V HA 0.933 5.060 4.120 0.011 0.000 0.303 316 V C -0.615 175.325 176.094 -0.256 0.000 1.238 316 V CA 0.413 62.569 62.300 -0.240 0.000 1.008 316 V CB 2.070 33.611 31.823 -0.471 0.000 1.064 316 V HN 0.873 nan 8.190 nan 0.000 0.434 317 G N 3.014 111.628 108.800 -0.309 0.000 2.441 317 G HA2 0.371 4.338 3.960 0.011 0.000 0.225 317 G HA3 0.371 4.338 3.960 0.011 0.000 0.225 317 G C -2.202 172.699 174.900 0.001 0.000 1.200 317 G CA -0.338 44.779 45.100 0.028 0.000 0.947 317 G HN 0.663 nan 8.290 nan 0.000 0.484 318 Y N -0.435 119.870 120.300 0.008 0.000 2.587 318 Y HA 0.668 5.225 4.550 0.012 0.000 0.337 318 Y C 0.630 176.429 175.900 -0.169 0.000 1.065 318 Y CA -0.954 57.125 58.100 -0.034 0.000 1.126 318 Y CB 1.784 40.257 38.460 0.021 0.000 1.279 318 Y HN 0.419 nan 8.280 nan 0.000 0.489 319 L N 2.219 123.412 121.223 -0.050 0.000 2.418 319 L HA -0.012 4.335 4.340 0.011 0.000 0.274 319 L C 0.405 177.234 176.870 -0.068 0.000 1.135 319 L CA -0.001 54.721 54.840 -0.197 0.000 0.870 319 L CB 0.478 42.454 42.059 -0.138 0.000 1.154 319 L HN 0.978 nan 8.230 nan 0.000 0.462 320 c N 3.687 122.209 118.600 -0.129 0.000 2.435 320 c HA -0.040 4.537 4.570 0.011 0.000 0.279 320 c C 1.727 175.831 174.090 0.023 0.000 1.321 320 c CA 0.069 56.373 56.329 -0.042 0.000 1.752 320 c CB -1.144 41.330 42.510 -0.061 0.000 1.959 320 c HN 0.899 nan 8.230 nan 0.000 0.500 321 A N 0.991 123.824 122.820 0.022 0.000 2.603 321 A HA 0.342 4.669 4.320 0.011 0.000 0.235 321 A C 1.389 179.045 177.584 0.120 0.000 1.035 321 A CA 0.863 52.929 52.037 0.048 0.000 0.755 321 A CB -0.033 18.980 19.000 0.023 0.000 0.954 321 A HN 0.696 nan 8.150 nan 0.000 0.511 322 G N 1.308 110.184 108.800 0.126 0.000 3.332 322 G HA2 0.404 4.371 3.960 0.011 0.000 0.242 322 G HA3 0.404 4.371 3.960 0.011 0.000 0.242 322 G C 0.047 175.146 174.900 0.332 0.000 1.276 322 G CA 0.030 45.274 45.100 0.239 0.000 0.988 322 G HN 0.597 nan 8.290 nan 0.000 0.517 323 I N 1.512 122.147 120.570 0.110 0.000 2.466 323 I HA 0.310 4.487 4.170 0.011 0.000 0.289 323 I C -2.195 173.637 176.117 -0.475 0.000 1.026 323 I CA -2.654 58.560 61.300 -0.143 0.000 1.078 323 I CB 3.284 41.228 38.000 -0.093 0.000 1.249 323 I HN -0.103 nan 8.210 nan 0.000 0.429 324 P HA 0.113 nan 4.420 nan 0.000 0.276 324 P C -0.028 177.023 177.300 -0.415 0.000 1.230 324 P CA -0.195 62.348 63.100 -0.928 0.000 0.776 324 P CB 1.301 32.379 31.700 -1.037 0.000 0.888 325 S N -0.141 115.391 115.700 -0.280 0.000 2.847 325 S HA 0.138 4.614 4.470 0.011 0.000 0.254 325 S C 0.300 174.819 174.600 -0.136 0.000 1.039 325 S CA -0.371 57.708 58.200 -0.202 0.000 1.113 325 S CB -0.138 62.941 63.200 -0.202 0.000 1.092 325 S HN 0.275 nan 8.310 nan 0.000 0.620 326 D N 2.039 122.380 120.400 -0.099 0.000 2.411 326 D HA 0.509 5.156 4.640 0.011 0.000 0.251 326 D C -0.720 175.581 176.300 0.001 0.000 1.201 326 D CA 0.553 54.536 54.000 -0.028 0.000 0.996 326 D CB 1.700 42.508 40.800 0.012 0.000 1.101 326 D HN 0.216 nan 8.370 nan 0.000 0.504 327 T N 2.357 116.950 114.554 0.065 0.000 2.937 327 T HA 0.400 4.756 4.350 0.011 0.000 0.297 327 T C -2.421 172.397 174.700 0.197 0.000 0.991 327 T CA -1.025 61.140 62.100 0.109 0.000 0.990 327 T CB 2.249 71.195 68.868 0.131 0.000 0.991 327 T HN 0.266 nan 8.240 nan 0.000 0.440 328 P HA 0.637 nan 4.420 nan 0.000 0.277 328 P C -0.726 176.615 177.300 0.068 0.000 1.271 328 P CA -0.656 62.506 63.100 0.104 0.000 0.795 328 P CB 1.112 32.866 31.700 0.091 0.000 1.101 329 R N -2.325 118.196 120.500 0.035 0.000 2.774 329 R HA 0.708 5.055 4.340 0.011 0.000 0.279 329 R C -0.740 175.562 176.300 0.004 0.000 1.022 329 R CA -1.056 55.046 56.100 0.004 0.000 0.855 329 R CB -0.067 30.197 30.300 -0.061 0.000 1.279 329 R HN 0.501 nan 8.270 nan 0.000 0.485 330 G N -0.063 108.742 108.800 0.009 0.000 2.613 330 G HA2 0.409 4.376 3.960 0.011 0.000 0.303 330 G HA3 0.409 4.376 3.960 0.011 0.000 0.303 330 G C -0.725 174.178 174.900 0.006 0.000 1.312 330 G CA -0.932 44.184 45.100 0.027 0.000 1.036 330 G HN 0.611 nan 8.290 nan 0.000 0.513 331 E N 0.320 120.534 120.200 0.023 0.000 2.436 331 E HA -0.025 4.331 4.350 0.011 0.000 0.262 331 E C 0.015 176.635 176.600 0.034 0.000 1.063 331 E CA -0.069 56.341 56.400 0.016 0.000 0.944 331 E CB 0.887 30.601 29.700 0.024 0.000 0.950 331 E HN 0.383 nan 8.360 nan 0.000 0.444 332 D N 1.538 121.944 120.400 0.009 0.000 2.117 332 D HA -0.127 4.520 4.640 0.011 0.000 0.198 332 D C 1.850 178.212 176.300 0.103 0.000 0.982 332 D CA 2.003 56.019 54.000 0.028 0.000 0.828 332 D CB -0.404 40.392 40.800 -0.008 0.000 0.967 332 D HN 0.593 nan 8.370 nan 0.000 0.464 333 T N 0.001 114.592 114.554 0.062 0.000 2.555 333 T HA -0.219 4.137 4.350 0.011 0.000 0.264 333 T C 1.411 176.154 174.700 0.073 0.000 1.083 333 T CA 0.849 62.983 62.100 0.058 0.000 1.179 333 T CB -0.615 68.273 68.868 0.032 0.000 0.863 333 T HN -0.000 nan 8.240 nan 0.000 0.412 341 S N 0.486 116.144 115.700 -0.070 0.000 2.669 341 S HA 0.355 4.832 4.470 0.011 0.000 0.315 341 S C 0.929 175.517 174.600 -0.020 0.000 1.106 341 S CA -0.672 57.469 58.200 -0.099 0.000 1.107 341 S CB 0.852 63.928 63.200 -0.206 0.000 0.990 341 S HN 0.709 nan 8.310 nan 0.000 0.471 342 c N 2.651 121.246 118.600 -0.009 0.000 2.466 342 c HA 0.046 4.623 4.570 0.011 0.000 0.283 342 c C 2.265 176.401 174.090 0.077 0.000 1.472 342 c CA 0.819 57.153 56.329 0.007 0.000 1.765 342 c CB -1.687 40.807 42.510 -0.027 0.000 1.724 342 c HN 0.983 nan 8.230 nan 0.000 0.560 343 T N -1.448 113.141 114.554 0.058 0.000 2.987 343 T HA 0.151 4.508 4.350 0.011 0.000 0.248 343 T C 0.414 175.175 174.700 0.102 0.000 0.997 343 T CA 0.650 62.804 62.100 0.089 0.000 1.013 343 T CB 0.247 69.123 68.868 0.013 0.000 1.077 343 T HN 0.367 nan 8.240 nan 0.000 0.483 344 S N 1.282 116.858 115.700 -0.206 0.000 2.550 344 S HA 0.527 5.004 4.470 0.011 0.000 0.270 344 S C -2.916 171.051 174.600 -1.055 0.000 1.145 344 S CA -0.995 56.908 58.200 -0.496 0.000 0.852 344 S CB 2.273 65.307 63.200 -0.277 0.000 1.119 344 S HN 0.037 nan 8.310 nan 0.000 0.465 345 P HA 0.194 nan 4.420 nan 0.000 0.269 345 P C -0.024 177.011 177.300 -0.442 0.000 1.215 345 P CA -0.122 62.475 63.100 -0.839 0.000 0.780 345 P CB 0.576 32.010 31.700 -0.443 0.000 0.898 346 M N 1.241 120.725 119.600 -0.194 0.000 2.532 346 M HA 0.332 4.818 4.480 0.011 0.000 0.244 346 M C 0.764 177.004 176.300 -0.101 0.000 1.390 346 M CA 0.914 56.096 55.300 -0.197 0.000 1.132 346 M CB 0.004 32.460 32.600 -0.239 0.000 1.466 346 M HN 0.429 nan 8.290 nan 0.000 0.550 350 Q N 1.380 121.203 119.800 0.038 0.000 2.873 350 Q HA 0.066 4.413 4.340 0.011 0.000 0.385 350 Q C 0.542 176.593 176.000 0.086 0.000 1.117 350 Q CA 1.467 57.309 55.803 0.066 0.000 1.167 350 Q CB -0.223 28.563 28.738 0.080 0.000 1.105 350 Q HN 0.440 nan 8.270 nan 0.000 0.444 351 G N 0.857 109.730 108.800 0.122 0.000 2.557 351 G HA2 0.425 4.392 3.960 0.011 0.000 0.302 351 G HA3 0.425 4.392 3.960 0.011 0.000 0.302 351 G C -0.821 174.236 174.900 0.262 0.000 1.311 351 G CA -0.291 44.914 45.100 0.175 0.000 1.030 351 G HN 0.653 nan 8.290 nan 0.000 0.509 352 Y N -2.294 118.060 120.300 0.090 0.000 2.501 352 Y HA 0.065 4.622 4.550 0.011 0.000 0.028 352 Y C 0.679 176.639 175.900 0.100 0.000 1.696 352 Y CA 1.751 59.906 58.100 0.092 0.000 1.423 352 Y CB -0.606 37.900 38.460 0.077 0.000 2.068 352 Y HN 1.758 nan 8.280 nan 0.000 0.253 353 G N -0.618 108.095 108.800 -0.145 0.000 2.348 353 G HA2 0.568 4.534 3.960 0.011 0.000 0.296 353 G HA3 0.568 4.534 3.960 0.011 0.000 0.296 353 G C -1.954 172.918 174.900 -0.048 0.000 1.258 353 G CA -0.108 44.991 45.100 -0.002 0.000 0.868 353 G HN 1.555 nan 8.290 nan 0.000 0.488 354 V N -0.468 119.446 119.914 0.001 0.000 3.178 354 V HA 0.737 4.864 4.120 0.011 0.000 0.302 354 V C -0.768 175.240 176.094 -0.143 0.000 1.262 354 V CA -0.885 61.426 62.300 0.018 0.000 1.030 354 V CB 2.041 33.971 31.823 0.179 0.000 1.074 354 V HN 0.969 nan 8.190 nan 0.000 0.438 355 K N 2.213 122.328 120.400 -0.475 0.000 2.412 355 K HA 0.582 4.908 4.320 0.011 0.000 0.281 355 K C -0.038 176.448 176.600 -0.191 0.000 1.027 355 K CA 0.775 56.774 56.287 -0.480 0.000 0.989 355 K CB 0.734 32.667 32.500 -0.945 0.000 0.935 355 K HN 1.058 nan 8.250 nan 0.000 0.475 356 G N 2.564 111.312 108.800 -0.087 0.000 2.866 356 G HA2 0.675 4.642 3.960 0.011 0.000 0.289 356 G HA3 0.675 4.642 3.960 0.011 0.000 0.289 356 G C -1.573 173.364 174.900 0.063 0.000 1.396 356 G CA -0.888 44.220 45.100 0.014 0.000 0.848 356 G HN 0.638 nan 8.290 nan 0.000 0.515 357 F N -2.113 117.775 119.950 -0.103 0.000 2.715 357 F HA 0.913 5.448 4.527 0.014 0.000 0.318 357 F C -0.182 175.553 175.800 -0.108 0.000 1.141 357 F CA -0.787 57.132 58.000 -0.136 0.000 0.950 357 F CB 1.696 40.569 39.000 -0.212 0.000 1.374 357 F HN 1.209 nan 8.300 nan 0.000 0.477 358 G N 0.457 109.182 108.800 -0.126 0.000 2.655 358 G HA2 0.532 4.499 3.960 0.011 0.000 0.296 358 G HA3 0.532 4.499 3.960 0.011 0.000 0.296 358 G C -2.631 172.247 174.900 -0.036 0.000 1.485 358 G CA -0.863 44.171 45.100 -0.111 0.000 0.869 358 G HN 0.625 nan 8.290 nan 0.000 0.540 359 F N 1.083 121.178 119.950 0.242 0.000 2.493 359 F HA 0.562 5.095 4.527 0.010 0.000 0.329 359 F C 0.808 176.659 175.800 0.085 0.000 1.126 359 F CA -0.869 57.139 58.000 0.014 0.000 0.937 359 F CB 2.292 41.294 39.000 0.003 0.000 1.146 359 F HN 0.335 nan 8.300 nan 0.000 0.442 360 R N 3.178 123.684 120.500 0.010 0.000 2.449 360 R HA 0.126 4.472 4.340 0.011 0.000 0.296 360 R C -0.760 175.487 176.300 -0.088 0.000 1.047 360 R CA 0.056 55.951 56.100 -0.341 0.000 1.018 360 R CB 0.465 30.086 30.300 -1.132 0.000 0.962 360 R HN 0.595 nan 8.270 nan 0.000 0.428 361 Q N 3.755 123.537 119.800 -0.029 0.000 2.607 361 Q HA 0.179 4.526 4.340 0.011 0.000 0.247 361 Q C 0.742 176.722 176.000 -0.033 0.000 1.033 361 Q CA 0.205 56.011 55.803 0.005 0.000 0.769 361 Q CB 1.763 30.522 28.738 0.034 0.000 1.169 361 Q HN 1.054 nan 8.270 nan 0.000 0.508 362 G N 2.389 111.153 108.800 -0.059 0.000 3.434 362 G HA2 -0.428 3.539 3.960 0.011 0.000 0.343 362 G HA3 -0.428 3.539 3.960 0.011 0.000 0.343 362 G C 0.892 175.773 174.900 -0.033 0.000 1.240 362 G CA 1.380 46.453 45.100 -0.045 0.000 0.996 362 G HN 0.478 nan 8.290 nan 0.000 0.650 363 T N 1.335 115.903 114.554 0.024 0.000 2.969 363 T HA 0.282 4.639 4.350 0.011 0.000 0.250 363 T C 0.518 175.302 174.700 0.140 0.000 1.021 363 T CA 0.701 62.864 62.100 0.104 0.000 1.003 363 T CB 0.107 69.023 68.868 0.079 0.000 1.040 363 T HN 0.513 nan 8.240 nan 0.000 0.492 364 D N 1.919 122.353 120.400 0.057 0.000 2.377 364 D HA 0.413 5.060 4.640 0.011 0.000 0.245 364 D C 0.032 176.384 176.300 0.087 0.000 1.196 364 D CA -0.160 53.855 54.000 0.025 0.000 0.962 364 D CB 1.052 41.798 40.800 -0.090 0.000 1.127 364 D HN 0.193 nan 8.370 nan 0.000 0.471 365 V N -2.905 117.043 119.914 0.057 0.000 2.760 365 V HA 0.487 4.614 4.120 0.011 0.000 0.309 365 V C -1.461 174.654 176.094 0.035 0.000 1.077 365 V CA -1.192 61.201 62.300 0.155 0.000 0.910 365 V CB 1.421 33.448 31.823 0.340 0.000 1.008 365 V HN 0.471 nan 8.190 nan 0.000 0.424 366 W N 5.475 126.894 121.300 0.197 0.000 2.387 366 W HA 0.712 5.380 4.660 0.013 0.000 0.310 366 W C 0.324 176.857 176.519 0.024 0.000 1.181 366 W CA -0.603 56.854 57.345 0.187 0.000 1.333 366 W CB 1.385 31.080 29.460 0.392 0.000 1.286 366 W HN 0.777 nan 8.180 nan 0.000 0.455 367 M N 3.132 122.800 119.600 0.113 0.000 2.436 367 M HA 0.841 5.328 4.480 0.011 0.000 0.331 367 M C 0.173 176.235 176.300 -0.396 0.000 1.135 367 M CA -0.665 54.518 55.300 -0.195 0.000 0.987 367 M CB 1.537 34.053 32.600 -0.139 0.000 1.687 367 M HN 0.355 nan 8.290 nan 0.000 0.445 368 G N 2.249 110.551 108.800 -0.831 0.000 2.410 368 G HA2 0.878 4.845 3.960 0.011 0.000 0.330 368 G HA3 0.878 4.845 3.960 0.011 0.000 0.330 368 G C -1.156 173.352 174.900 -0.652 0.000 1.142 368 G CA -0.985 43.613 45.100 -0.836 0.000 0.902 368 G HN 1.060 nan 8.290 nan 0.000 0.491 369 R N -0.868 119.116 120.500 -0.860 0.000 2.709 369 R HA 0.502 4.849 4.340 0.011 0.000 0.270 369 R C -0.462 175.478 176.300 -0.601 0.000 1.038 369 R CA -0.722 55.057 56.100 -0.534 0.000 0.872 369 R CB 0.368 30.476 30.300 -0.320 0.000 1.259 369 R HN 0.709 nan 8.270 nan 0.000 0.473 370 T N -0.550 113.885 114.554 -0.199 0.000 2.900 370 T HA 0.235 4.592 4.350 0.011 0.000 0.307 370 T C 1.517 176.179 174.700 -0.063 0.000 1.065 370 T CA -0.588 61.502 62.100 -0.017 0.000 1.105 370 T CB 0.541 69.490 68.868 0.135 0.000 0.979 370 T HN 0.560 nan 8.240 nan 0.000 0.544 371 I N 0.835 121.403 120.570 -0.004 0.000 2.233 371 I HA -0.045 4.132 4.170 0.011 0.000 0.243 371 I C 1.993 178.106 176.117 -0.006 0.000 1.093 371 I CA 0.663 61.953 61.300 -0.016 0.000 1.380 371 I CB -0.353 37.651 38.000 0.006 0.000 1.067 371 I HN 0.673 nan 8.210 nan 0.000 0.413 372 S N 0.893 116.606 115.700 0.021 0.000 2.533 372 S HA 0.075 4.552 4.470 0.011 0.000 0.282 372 S C 1.178 175.796 174.600 0.031 0.000 1.304 372 S CA -0.296 57.920 58.200 0.026 0.000 1.063 372 S CB 0.446 63.675 63.200 0.048 0.000 0.881 372 S HN 0.164 nan 8.310 nan 0.000 0.493 373 R N 2.642 123.151 120.500 0.016 0.000 2.316 373 R HA 0.014 4.361 4.340 0.011 0.000 0.202 373 R C 1.186 177.509 176.300 0.038 0.000 1.029 373 R CA 1.329 57.437 56.100 0.013 0.000 1.018 373 R CB -0.035 30.265 30.300 -0.000 0.000 0.888 373 R HN 0.633 nan 8.270 nan 0.000 0.471 374 T N -1.508 113.079 114.554 0.055 0.000 3.075 374 T HA 0.063 4.420 4.350 0.011 0.000 0.251 374 T C 0.641 175.400 174.700 0.098 0.000 0.979 374 T CA 0.068 62.208 62.100 0.065 0.000 1.033 374 T CB 0.572 69.470 68.868 0.049 0.000 1.104 374 T HN 0.185 nan 8.240 nan 0.000 0.473 375 S N 1.125 116.902 115.700 0.128 0.000 2.664 375 S HA 0.593 5.070 4.470 0.011 0.000 0.304 375 S C -0.455 174.293 174.600 0.247 0.000 1.099 375 S CA -1.032 57.289 58.200 0.202 0.000 1.003 375 S CB 1.706 65.072 63.200 0.278 0.000 1.092 375 S HN 0.162 nan 8.310 nan 0.000 0.525 376 R N 1.800 122.490 120.500 0.317 0.000 3.710 376 R HA 0.285 4.632 4.340 0.011 0.000 0.201 376 R C -0.267 176.313 176.300 0.468 0.000 1.641 376 R CA -0.096 56.214 56.100 0.350 0.000 1.390 376 R CB -0.444 30.052 30.300 0.327 0.000 1.341 376 R HN 0.761 nan 8.270 nan 0.000 0.728 377 S N -0.633 115.262 115.700 0.324 0.000 2.548 377 S HA 0.803 5.280 4.470 0.011 0.000 0.286 377 S C 0.151 174.831 174.600 0.132 0.000 1.098 377 S CA -0.498 57.820 58.200 0.196 0.000 0.930 377 S CB 2.244 65.375 63.200 -0.116 0.000 1.070 377 S HN 0.592 nan 8.310 nan 0.000 0.480 378 G N 0.358 109.228 108.800 0.116 0.000 2.881 378 G HA2 0.075 4.041 3.960 0.011 0.000 0.681 378 G HA3 0.075 4.041 3.960 0.011 0.000 0.681 378 G C -0.996 174.077 174.900 0.289 0.000 1.567 378 G CA -0.228 44.960 45.100 0.147 0.000 1.013 378 G HN 1.579 nan 8.290 nan 0.000 0.580 379 F N 1.477 121.508 119.950 0.135 0.000 2.605 379 F HA 0.603 5.138 4.527 0.014 0.000 0.320 379 F C -0.098 175.799 175.800 0.163 0.000 1.159 379 F CA -0.171 57.923 58.000 0.158 0.000 0.999 379 F CB 1.454 40.585 39.000 0.219 0.000 1.258 379 F HN 0.986 nan 8.300 nan 0.000 0.464 380 E N 5.926 125.962 120.200 -0.273 0.000 2.423 380 E HA 0.660 5.016 4.350 0.011 0.000 0.269 380 E C -1.821 174.629 176.600 -0.249 0.000 0.948 380 E CA -1.134 55.226 56.400 -0.066 0.000 0.802 380 E CB 3.309 32.996 29.700 -0.022 0.000 1.339 380 E HN 0.667 nan 8.360 nan 0.000 0.445 381 I N 1.552 122.143 120.570 0.034 0.000 2.534 381 I HA 0.298 4.475 4.170 0.011 0.000 0.286 381 I C -1.790 174.524 176.117 0.327 0.000 1.094 381 I CA -0.815 60.538 61.300 0.088 0.000 1.055 381 I CB 1.034 39.114 38.000 0.134 0.000 1.225 381 I HN 0.512 nan 8.210 nan 0.000 0.435 382 L N 6.853 128.209 121.223 0.222 0.000 2.325 382 L HA 0.599 4.946 4.340 0.011 0.000 0.278 382 L C -0.105 176.812 176.870 0.079 0.000 1.023 382 L CA -0.767 54.175 54.840 0.169 0.000 0.811 382 L CB 1.682 43.751 42.059 0.016 0.000 1.249 382 L HN 0.563 nan 8.230 nan 0.000 0.431 383 R N 3.178 123.508 120.500 -0.283 0.000 2.294 383 R HA 0.573 4.919 4.340 0.011 0.000 0.319 383 R C -1.168 174.922 176.300 -0.349 0.000 0.984 383 R CA -0.613 55.057 56.100 -0.718 0.000 0.861 383 R CB 0.957 30.335 30.300 -1.537 0.000 1.104 383 R HN 0.461 nan 8.270 nan 0.000 0.451 384 I N 4.185 124.609 120.570 -0.243 0.000 2.406 384 I HA 0.264 4.441 4.170 0.011 0.000 0.290 384 I C 0.016 176.074 176.117 -0.098 0.000 0.999 384 I CA -0.823 60.403 61.300 -0.124 0.000 1.124 384 I CB 1.499 39.465 38.000 -0.058 0.000 1.289 384 I HN 0.620 nan 8.210 nan 0.000 0.441 385 K N 6.279 126.634 120.400 -0.075 0.000 2.379 385 K HA 0.121 4.448 4.320 0.011 0.000 0.284 385 K C 0.273 176.868 176.600 -0.008 0.000 1.044 385 K CA 0.095 56.352 56.287 -0.050 0.000 0.974 385 K CB 0.299 32.772 32.500 -0.044 0.000 0.962 385 K HN 0.546 nan 8.250 nan 0.000 0.474 386 N N 2.341 121.050 118.700 0.015 0.000 2.714 386 N HA -0.176 4.570 4.740 0.011 0.000 0.250 386 N C 0.596 176.151 175.510 0.074 0.000 1.117 386 N CA 1.035 54.116 53.050 0.052 0.000 0.719 386 N CB -1.446 37.061 38.487 0.034 0.000 1.081 386 N HN 0.886 nan 8.380 nan 0.000 0.557 387 G N -0.988 107.862 108.800 0.083 0.000 2.511 387 G HA2 -0.182 3.785 3.960 0.011 0.000 0.217 387 G HA3 -0.182 3.785 3.960 0.011 0.000 0.217 387 G C 1.135 176.117 174.900 0.136 0.000 1.133 387 G CA 0.593 45.744 45.100 0.084 0.000 0.792 387 G HN 0.525 nan 8.290 nan 0.000 0.539 388 W N 2.154 123.464 121.300 0.017 0.000 2.418 388 W HA -0.083 4.584 4.660 0.011 0.000 0.292 388 W C 1.925 178.465 176.519 0.035 0.000 1.213 388 W CA 1.918 59.285 57.345 0.037 0.000 1.283 388 W CB 0.079 29.570 29.460 0.051 0.000 1.119 388 W HN 0.290 nan 8.180 nan 0.000 0.542 389 T N -2.378 112.281 114.554 0.175 0.000 3.044 389 T HA 0.265 4.621 4.350 0.011 0.000 0.260 389 T C 0.369 175.091 174.700 0.036 0.000 1.019 389 T CA -0.079 62.076 62.100 0.093 0.000 0.921 389 T CB 0.664 69.624 68.868 0.153 0.000 1.053 389 T HN 0.021 nan 8.240 nan 0.000 0.533 390 Q N 0.102 119.921 119.800 0.032 0.000 2.501 390 Q HA 0.428 4.775 4.340 0.011 0.000 0.288 390 Q C -0.283 175.724 176.000 0.012 0.000 1.051 390 Q CA -0.667 55.146 55.803 0.016 0.000 0.788 390 Q CB 1.814 30.565 28.738 0.022 0.000 1.469 390 Q HN 0.068 nan 8.270 nan 0.000 0.416 391 T N -0.320 114.237 114.554 0.005 0.000 3.565 391 T HA 0.056 4.413 4.350 0.011 0.000 0.248 391 T C 0.255 174.968 174.700 0.023 0.000 1.033 391 T CA 0.038 62.144 62.100 0.010 0.000 0.952 391 T CB -0.509 68.351 68.868 -0.013 0.000 1.072 391 T HN 0.432 nan 8.240 nan 0.000 0.609 392 S N 1.327 117.041 115.700 0.023 0.000 2.572 392 S HA 0.213 4.690 4.470 0.011 0.000 0.279 392 S C 0.851 175.465 174.600 0.024 0.000 1.341 392 S CA -0.412 57.799 58.200 0.019 0.000 1.043 392 S CB 0.259 63.467 63.200 0.013 0.000 0.887 392 S HN 0.763 nan 8.310 nan 0.000 0.516 393 K N 2.379 122.790 120.400 0.017 0.000 2.826 393 K HA 0.297 4.624 4.320 0.011 0.000 0.206 393 K C -0.392 176.207 176.600 -0.000 0.000 1.116 393 K CA -0.369 55.927 56.287 0.016 0.000 1.045 393 K CB 0.251 32.770 32.500 0.033 0.000 0.758 393 K HN 0.585 nan 8.250 nan 0.000 0.465 394 E N 2.699 122.893 120.200 -0.009 0.000 1.941 394 E HA 0.038 4.395 4.350 0.011 0.000 0.275 394 E C -0.656 175.922 176.600 -0.037 0.000 1.113 394 E CA -0.255 56.134 56.400 -0.018 0.000 0.878 394 E CB 0.523 30.212 29.700 -0.018 0.000 1.070 394 E HN 0.169 nan 8.360 nan 0.000 0.399 395 Q N 4.037 123.817 119.800 -0.034 0.000 2.262 395 Q HA 0.037 4.384 4.340 0.011 0.000 0.272 395 Q C 0.605 176.575 176.000 -0.050 0.000 1.076 395 Q CA 0.122 55.897 55.803 -0.046 0.000 0.905 395 Q CB 0.822 29.548 28.738 -0.020 0.000 1.182 395 Q HN 0.721 nan 8.270 nan 0.000 0.390 396 I N 1.860 122.374 120.570 -0.093 0.000 2.867 396 I HA -0.054 4.123 4.170 0.011 0.000 0.265 396 I C 0.427 176.520 176.117 -0.040 0.000 1.162 396 I CA 0.885 62.138 61.300 -0.078 0.000 1.471 396 I CB 0.218 38.142 38.000 -0.126 0.000 1.123 396 I HN 0.425 nan 8.210 nan 0.000 0.440 400 Q N 4.426 124.411 119.800 0.307 0.000 2.294 400 Q HA 0.351 4.698 4.340 0.011 0.000 0.264 400 Q C -1.426 174.760 176.000 0.310 0.000 0.992 400 Q CA -0.821 55.174 55.803 0.319 0.000 0.747 400 Q CB 2.021 30.991 28.738 0.387 0.000 1.262 400 Q HN 0.441 nan 8.270 nan 0.000 0.452 401 V N 4.053 124.131 119.914 0.274 0.000 2.649 401 V HA 0.179 4.305 4.120 0.011 0.000 0.292 401 V C 0.541 176.866 176.094 0.385 0.000 1.055 401 V CA -0.007 62.461 62.300 0.280 0.000 1.023 401 V CB 1.570 33.509 31.823 0.193 0.000 0.992 401 V HN 0.811 nan 8.190 nan 0.000 0.480 402 V N 3.743 123.931 119.914 0.456 0.000 3.431 402 V HA 0.215 4.342 4.120 0.011 0.000 0.255 402 V C -0.047 176.343 176.094 0.493 0.000 1.403 402 V CA 0.374 63.035 62.300 0.602 0.000 1.101 402 V CB 1.597 33.831 31.823 0.686 0.000 0.891 402 V HN 0.574 nan 8.190 nan 0.000 0.446 403 V N 2.251 122.407 119.914 0.403 0.000 2.577 403 V HA 0.444 4.571 4.120 0.011 0.000 0.303 403 V C -1.040 175.163 176.094 0.182 0.000 1.042 403 V CA -1.004 61.473 62.300 0.294 0.000 0.872 403 V CB 2.004 34.032 31.823 0.343 0.000 0.998 403 V HN 0.608 nan 8.190 nan 0.000 0.423 404 D N 2.329 122.770 120.400 0.068 0.000 2.329 404 D HA 0.062 4.709 4.640 0.011 0.000 0.246 404 D C 0.586 176.858 176.300 -0.048 0.000 1.111 404 D CA -0.418 53.579 54.000 -0.005 0.000 0.941 404 D CB 0.583 41.337 40.800 -0.075 0.000 1.169 404 D HN 0.495 nan 8.370 nan 0.000 0.441 405 N N 0.244 118.908 118.700 -0.060 0.000 2.485 405 N HA 0.023 4.770 4.740 0.011 0.000 0.199 405 N C 0.459 175.858 175.510 -0.186 0.000 1.236 405 N CA -0.115 52.879 53.050 -0.093 0.000 0.852 405 N CB -0.054 38.398 38.487 -0.059 0.000 1.018 405 N HN 0.403 nan 8.380 nan 0.000 0.457 406 L N -0.581 120.505 121.223 -0.228 0.000 2.667 406 L HA 0.272 4.619 4.340 0.011 0.000 0.232 406 L C -0.242 176.372 176.870 -0.426 0.000 1.138 406 L CA 0.010 54.668 54.840 -0.303 0.000 0.921 406 L CB 0.008 41.913 42.059 -0.256 0.000 1.180 406 L HN 0.130 nan 8.230 nan 0.000 0.487 407 N N -1.099 117.365 118.700 -0.395 0.000 2.262 407 N HA 0.238 4.984 4.740 0.011 0.000 0.295 407 N C -1.473 173.873 175.510 -0.273 0.000 1.161 407 N CA -0.488 52.340 53.050 -0.370 0.000 0.767 407 N CB 1.586 39.954 38.487 -0.198 0.000 1.499 407 N HN -0.066 nan 8.380 nan 0.000 0.476 408 W N 1.206 122.552 121.300 0.076 0.000 2.238 408 W HA 0.257 4.923 4.660 0.010 0.000 0.321 408 W C 1.326 177.937 176.519 0.153 0.000 1.293 408 W CA -0.253 57.154 57.345 0.102 0.000 1.204 408 W CB 0.721 30.228 29.460 0.078 0.000 1.167 408 W HN 0.506 nan 8.180 nan 0.000 0.553 409 S N 1.865 117.853 115.700 0.480 0.000 3.565 409 S HA 0.987 5.464 4.470 0.011 0.000 0.242 409 S C 0.194 175.020 174.600 0.378 0.000 1.023 409 S CA -0.157 58.280 58.200 0.395 0.000 1.300 409 S CB 1.458 64.914 63.200 0.428 0.000 1.198 409 S HN 0.907 nan 8.310 nan 0.000 0.697 410 G N -0.711 108.321 108.800 0.388 0.000 2.491 410 G HA2 0.297 4.263 3.960 0.011 0.000 0.183 410 G HA3 0.297 4.263 3.960 0.011 0.000 0.183 410 G C -1.613 173.585 174.900 0.496 0.000 1.221 410 G CA -0.758 44.585 45.100 0.405 0.000 0.996 410 G HN 0.565 nan 8.290 nan 0.000 0.474 411 Y N 1.654 122.132 120.300 0.297 0.000 2.709 411 Y HA 0.426 4.983 4.550 0.011 0.000 0.348 411 Y C 1.285 177.249 175.900 0.105 0.000 1.267 411 Y CA 0.241 58.518 58.100 0.295 0.000 1.486 411 Y CB 0.603 39.363 38.460 0.499 0.000 1.356 411 Y HN 0.742 nan 8.280 nan 0.000 0.639 412 S N -0.417 115.182 115.700 -0.169 0.000 2.556 412 S HA 0.910 5.387 4.470 0.011 0.000 0.271 412 S C -0.413 173.574 174.600 -1.022 0.000 1.135 412 S CA -0.526 57.275 58.200 -0.666 0.000 0.858 412 S CB 2.116 65.322 63.200 0.009 0.000 1.114 412 S HN 0.990 nan 8.310 nan 0.000 0.468 413 G N 0.421 108.279 108.800 -1.570 0.000 2.660 413 G HA2 0.670 4.637 3.960 0.011 0.000 0.290 413 G HA3 0.670 4.637 3.960 0.011 0.000 0.290 413 G C -1.053 173.559 174.900 -0.480 0.000 1.432 413 G CA -0.458 44.157 45.100 -0.809 0.000 0.807 413 G HN 1.218 nan 8.290 nan 0.000 0.485 414 S N -0.999 114.708 115.700 0.011 0.000 2.638 414 S HA 0.924 5.401 4.470 0.011 0.000 0.298 414 S C -0.635 174.286 174.600 0.535 0.000 1.111 414 S CA -0.635 57.651 58.200 0.143 0.000 1.027 414 S CB 1.513 64.698 63.200 -0.025 0.000 1.064 414 S HN 1.874 nan 8.310 nan 0.000 0.525 415 F N -2.288 117.928 119.950 0.443 0.000 2.770 415 F HA 0.729 5.266 4.527 0.015 0.000 0.313 415 F C -1.005 175.034 175.800 0.400 0.000 1.154 415 F CA -0.831 57.423 58.000 0.422 0.000 0.923 415 F CB 1.175 40.423 39.000 0.415 0.000 1.301 415 F HN 0.612 nan 8.300 nan 0.000 0.449 416 T N 2.206 117.044 114.554 0.473 0.000 2.918 416 T HA 0.634 4.991 4.350 0.011 0.000 0.286 416 T C -0.969 173.933 174.700 0.337 0.000 1.026 416 T CA -0.734 61.528 62.100 0.271 0.000 1.031 416 T CB 1.252 70.295 68.868 0.292 0.000 1.046 416 T HN 0.673 nan 8.240 nan 0.000 0.479 417 L N 5.010 126.342 121.223 0.183 0.000 2.265 417 L HA 0.349 4.696 4.340 0.011 0.000 0.288 417 L C -2.025 174.929 176.870 0.139 0.000 1.058 417 L CA -2.119 52.839 54.840 0.197 0.000 0.809 417 L CB 1.173 43.290 42.059 0.097 0.000 1.179 417 L HN 0.451 nan 8.230 nan 0.000 0.429 418 P HA -0.085 nan 4.420 nan 0.000 0.261 418 P C 1.095 178.431 177.300 0.059 0.000 1.173 418 P CA 0.042 63.195 63.100 0.089 0.000 0.760 418 P CB 0.622 32.356 31.700 0.057 0.000 0.783 419 V N 3.566 123.510 119.914 0.050 0.000 2.317 419 V HA -0.282 3.844 4.120 0.011 0.000 0.251 419 V C 1.852 177.960 176.094 0.023 0.000 1.065 419 V CA 2.057 64.375 62.300 0.031 0.000 1.049 419 V CB -1.094 30.749 31.823 0.032 0.000 0.651 419 V HN 0.581 nan 8.190 nan 0.000 0.450 420 E N -0.102 120.112 120.200 0.025 0.000 2.401 420 E HA -0.038 4.319 4.350 0.011 0.000 0.199 420 E C 0.575 177.181 176.600 0.010 0.000 1.023 420 E CA 0.427 56.836 56.400 0.015 0.000 0.859 420 E CB -0.285 29.421 29.700 0.010 0.000 0.780 420 E HN 0.595 nan 8.360 nan 0.000 0.523 424 G N 2.497 111.290 108.800 -0.011 0.000 2.328 424 G HA2 -0.348 3.619 3.960 0.011 0.000 0.256 424 G HA3 -0.348 3.619 3.960 0.011 0.000 0.256 424 G C 0.204 175.098 174.900 -0.011 0.000 1.014 424 G CA 0.843 45.938 45.100 -0.010 0.000 0.620 424 G HN 0.778 nan 8.290 nan 0.000 0.530 425 K N 0.569 120.959 120.400 -0.017 0.000 2.202 425 K HA 0.391 4.718 4.320 0.011 0.000 0.238 425 K C 1.180 177.775 176.600 -0.009 0.000 1.070 425 K CA 0.773 57.049 56.287 -0.019 0.000 0.859 425 K CB 0.031 32.512 32.500 -0.032 0.000 1.140 425 K HN 0.443 nan 8.250 nan 0.000 0.515 426 D N -1.851 118.543 120.400 -0.010 0.000 2.433 426 D HA 0.070 4.716 4.640 0.011 0.000 0.211 426 D C 0.171 176.472 176.300 0.001 0.000 1.114 426 D CA -0.406 53.593 54.000 -0.002 0.000 0.837 426 D CB -0.008 40.790 40.800 -0.004 0.000 0.984 426 D HN 0.449 nan 8.370 nan 0.000 0.505 427 c N -0.585 118.012 118.600 -0.006 0.000 2.630 427 c HA 0.716 5.292 4.570 0.011 0.000 0.346 427 c C 0.052 174.143 174.090 0.001 0.000 1.245 427 c CA -1.436 54.892 56.329 -0.002 0.000 1.804 427 c CB 0.720 43.220 42.510 -0.017 0.000 2.279 427 c HN 0.183 nan 8.230 nan 0.000 0.498 428 L N 2.375 123.608 121.223 0.017 0.000 2.295 428 L HA 0.316 4.663 4.340 0.011 0.000 0.288 428 L C -0.054 176.804 176.870 -0.019 0.000 1.079 428 L CA -0.243 54.615 54.840 0.030 0.000 0.830 428 L CB 0.754 42.864 42.059 0.084 0.000 1.200 428 L HN 0.615 nan 8.230 nan 0.000 0.438 429 V N 6.396 126.282 119.914 -0.046 0.000 2.450 429 V HA 0.067 4.194 4.120 0.011 0.000 0.281 429 V C -1.636 174.339 176.094 -0.199 0.000 1.019 429 V CA -1.044 61.183 62.300 -0.121 0.000 1.062 429 V CB 0.211 31.967 31.823 -0.111 0.000 0.979 429 V HN 0.589 nan 8.190 nan 0.000 0.477 430 P HA 0.323 nan 4.420 nan 0.000 0.280 430 P C -0.744 176.183 177.300 -0.622 0.000 1.244 430 P CA -0.209 62.447 63.100 -0.740 0.000 0.784 430 P CB 1.019 31.857 31.700 -1.437 0.000 0.913 431 c N 3.468 121.697 118.600 -0.619 0.000 3.080 431 c HA 0.853 5.430 4.570 0.011 0.000 0.307 431 c C -0.432 173.353 174.090 -0.509 0.000 1.311 431 c CA -0.342 55.583 56.329 -0.673 0.000 1.533 431 c CB 1.251 43.082 42.510 -1.131 0.000 1.970 431 c HN 0.716 nan 8.230 nan 0.000 0.467 432 F N -0.388 119.273 119.950 -0.482 0.000 2.668 432 F HA 0.828 5.363 4.527 0.013 0.000 0.309 432 F C -1.359 174.383 175.800 -0.097 0.000 1.117 432 F CA -1.307 56.422 58.000 -0.451 0.000 0.951 432 F CB 0.810 39.042 39.000 -1.280 0.000 1.323 432 F HN 0.829 nan 8.300 nan 0.000 0.451 433 W N 1.656 123.045 121.300 0.149 0.000 2.706 433 W HA 0.848 5.518 4.660 0.017 0.000 0.346 433 W C -2.196 174.384 176.519 0.101 0.000 1.071 433 W CA -1.614 55.782 57.345 0.085 0.000 1.206 433 W CB 1.084 30.635 29.460 0.152 0.000 1.413 433 W HN 0.515 nan 8.180 nan 0.000 0.542 434 V N 2.194 122.267 119.914 0.265 0.000 2.444 434 V HA 0.142 4.269 4.120 0.011 0.000 0.294 434 V C -0.023 176.269 176.094 0.331 0.000 1.022 434 V CA -0.725 61.614 62.300 0.064 0.000 0.850 434 V CB 1.431 33.118 31.823 -0.227 0.000 0.992 434 V HN 0.631 nan 8.190 nan 0.000 0.426 435 E N 5.473 125.956 120.200 0.471 0.000 2.283 435 E HA 0.522 4.879 4.350 0.011 0.000 0.278 435 E C -1.036 175.741 176.600 0.296 0.000 1.027 435 E CA -0.525 56.128 56.400 0.421 0.000 0.843 435 E CB 1.050 31.070 29.700 0.533 0.000 1.062 435 E HN 0.636 nan 8.360 nan 0.000 0.401 436 M N 5.259 125.004 119.600 0.241 0.000 2.134 436 M HA 0.390 4.877 4.480 0.011 0.000 0.310 436 M C -0.802 175.622 176.300 0.208 0.000 0.966 436 M CA -0.521 54.929 55.300 0.251 0.000 0.922 436 M CB 1.570 34.321 32.600 0.253 0.000 1.537 436 M HN 0.421 nan 8.290 nan 0.000 0.424 437 I N 3.905 124.590 120.570 0.192 0.000 2.392 437 I HA 0.535 4.712 4.170 0.011 0.000 0.295 437 I C -0.108 175.997 176.117 -0.019 0.000 0.985 437 I CA -0.799 60.542 61.300 0.069 0.000 1.221 437 I CB 0.956 38.956 38.000 -0.001 0.000 1.366 437 I HN 0.559 nan 8.210 nan 0.000 0.467 438 R N 3.947 124.421 120.500 -0.044 0.000 2.744 438 R HA 0.810 5.157 4.340 0.011 0.000 0.279 438 R C 0.044 176.069 176.300 -0.458 0.000 0.977 438 R CA -0.616 55.393 56.100 -0.152 0.000 0.906 438 R CB 1.597 31.939 30.300 0.068 0.000 1.197 438 R HN 0.897 nan 8.270 nan 0.000 0.463 439 G N 1.739 110.127 108.800 -0.687 0.000 2.482 439 G HA2 -0.231 3.735 3.960 0.011 0.000 0.214 439 G HA3 -0.231 3.735 3.960 0.011 0.000 0.214 439 G C -1.057 173.476 174.900 -0.611 0.000 1.271 439 G CA -0.751 43.757 45.100 -0.987 0.000 0.944 439 G HN 0.447 nan 8.290 nan 0.000 0.568 440 K N 1.572 121.659 120.400 -0.522 0.000 2.485 440 K HA 0.283 4.610 4.320 0.011 0.000 0.277 440 K C -1.426 174.995 176.600 -0.299 0.000 0.990 440 K CA -0.195 55.890 56.287 -0.337 0.000 0.994 440 K CB 1.020 33.376 32.500 -0.240 0.000 0.906 440 K HN 0.258 nan 8.250 nan 0.000 0.488 441 P HA 0.026 nan 4.420 nan 0.000 0.232 441 P C 0.166 177.317 177.300 -0.248 0.000 1.170 441 P CA 0.602 63.570 63.100 -0.221 0.000 0.824 441 P CB 0.355 31.957 31.700 -0.163 0.000 0.896 442 E N -0.092 119.890 120.200 -0.365 0.000 2.533 442 E HA -0.028 4.329 4.350 0.011 0.000 0.201 442 E C 0.203 176.656 176.600 -0.246 0.000 1.097 442 E CA 0.597 56.787 56.400 -0.351 0.000 0.887 442 E CB -0.170 29.083 29.700 -0.746 0.000 0.855 442 E HN 0.448 nan 8.360 nan 0.000 0.540 446 T N -1.922 112.466 114.554 -0.277 0.000 2.952 446 T HA 0.436 4.793 4.350 0.011 0.000 0.286 446 T C 1.316 175.835 174.700 -0.302 0.000 1.024 446 T CA -0.817 61.052 62.100 -0.385 0.000 1.029 446 T CB 1.137 69.367 68.868 -1.064 0.000 1.094 446 T HN 0.193 nan 8.240 nan 0.000 0.515 447 I N -1.746 118.750 120.570 -0.123 0.000 3.684 447 I HA 0.390 4.566 4.170 0.011 0.000 0.304 447 I C 0.142 176.284 176.117 0.041 0.000 1.278 447 I CA -0.811 60.490 61.300 0.002 0.000 1.272 447 I CB -0.127 37.944 38.000 0.119 0.000 1.029 447 I HN 0.646 nan 8.210 nan 0.000 0.458 448 W N 0.877 122.136 121.300 -0.070 0.000 3.029 448 W HA 0.707 5.376 4.660 0.015 0.000 0.339 448 W C -1.580 174.880 176.519 -0.099 0.000 1.198 448 W CA -1.016 56.285 57.345 -0.073 0.000 1.148 448 W CB 0.813 30.226 29.460 -0.077 0.000 1.451 448 W HN -0.306 nan 8.180 nan 0.000 0.564 449 T N 1.713 116.427 114.554 0.266 0.000 2.991 449 T HA 0.437 4.794 4.350 0.011 0.000 0.303 449 T C -0.969 173.900 174.700 0.282 0.000 1.015 449 T CA -0.260 61.904 62.100 0.105 0.000 1.007 449 T CB 2.130 70.962 68.868 -0.059 0.000 1.034 449 T HN 0.563 nan 8.240 nan 0.000 0.446 450 S N 1.557 117.449 115.700 0.319 0.000 2.903 450 S HA 0.949 5.426 4.470 0.011 0.000 0.314 450 S C -1.485 173.194 174.600 0.131 0.000 1.177 450 S CA -0.387 57.928 58.200 0.192 0.000 0.859 450 S CB 1.373 64.668 63.200 0.158 0.000 1.265 450 S HN 1.108 nan 8.310 nan 0.000 0.584 451 S N 0.474 116.223 115.700 0.082 0.000 2.537 451 S HA 0.685 5.162 4.470 0.011 0.000 0.271 451 S C -0.705 173.927 174.600 0.054 0.000 1.148 451 S CA -0.379 57.872 58.200 0.085 0.000 0.868 451 S CB 1.061 64.309 63.200 0.081 0.000 1.115 451 S HN 1.250 nan 8.310 nan 0.000 0.461 452 S N 0.973 116.725 115.700 0.085 0.000 2.767 452 S HA 0.928 5.405 4.470 0.011 0.000 0.300 452 S C 0.045 174.695 174.600 0.083 0.000 1.123 452 S CA -0.079 58.153 58.200 0.054 0.000 0.992 452 S CB 1.278 64.519 63.200 0.067 0.000 1.138 452 S HN 1.957 nan 8.310 nan 0.000 0.550 453 S N 0.219 115.953 115.700 0.058 0.000 2.704 453 S HA 0.808 5.285 4.470 0.011 0.000 0.296 453 S C -0.926 173.720 174.600 0.077 0.000 1.138 453 S CA -0.825 57.433 58.200 0.096 0.000 0.875 453 S CB 1.560 64.794 63.200 0.057 0.000 1.151 453 S HN 1.381 nan 8.310 nan 0.000 0.500 454 I N 1.110 121.738 120.570 0.096 0.000 2.743 454 I HA 0.598 4.775 4.170 0.011 0.000 0.292 454 I C -2.159 173.955 176.117 -0.004 0.000 1.343 454 I CA -0.655 60.665 61.300 0.033 0.000 1.038 454 I CB 1.667 39.715 38.000 0.079 0.000 1.311 454 I HN 0.663 nan 8.210 nan 0.000 0.426 455 V N 7.365 127.229 119.914 -0.082 0.000 2.604 455 V HA 0.630 4.756 4.120 0.011 0.000 0.305 455 V C -0.061 175.929 176.094 -0.174 0.000 1.043 455 V CA -0.603 61.645 62.300 -0.085 0.000 0.888 455 V CB 1.949 33.737 31.823 -0.057 0.000 0.995 455 V HN 0.663 nan 8.190 nan 0.000 0.429 456 M N 3.097 122.426 119.600 -0.452 0.000 2.591 456 M HA 0.610 5.096 4.480 0.011 0.000 0.306 456 M C -1.142 174.975 176.300 -0.305 0.000 1.190 456 M CA -0.248 54.772 55.300 -0.467 0.000 0.889 456 M CB 1.851 33.960 32.600 -0.818 0.000 1.728 456 M HN 0.609 nan 8.290 nan 0.000 0.458 457 c N 0.788 119.350 118.600 -0.064 0.000 2.608 457 c HA 0.675 5.252 4.570 0.011 0.000 0.325 457 c C 1.232 175.315 174.090 -0.012 0.000 1.147 457 c CA 0.278 56.584 56.329 -0.039 0.000 1.359 457 c CB 1.013 43.442 42.510 -0.135 0.000 1.912 457 c HN 1.157 nan 8.230 nan 0.000 0.466 458 G N 2.663 111.417 108.800 -0.077 0.000 2.686 458 G HA2 -0.154 3.813 3.960 0.011 0.000 0.359 458 G HA3 -0.154 3.813 3.960 0.011 0.000 0.359 458 G C 0.202 174.862 174.900 -0.399 0.000 1.222 458 G CA 1.001 45.914 45.100 -0.311 0.000 0.956 458 G HN 1.980 nan 8.290 nan 0.000 0.565 459 V N -0.784 118.980 119.914 -0.250 0.000 3.501 459 V HA -0.140 3.987 4.120 0.011 0.000 0.501 459 V C -0.014 175.936 176.094 -0.241 0.000 0.682 459 V CA 1.254 63.445 62.300 -0.183 0.000 2.051 459 V CB -0.206 31.544 31.823 -0.122 0.000 2.483 459 V HN 1.001 nan 8.190 nan 0.000 0.508 460 D N 3.850 124.082 120.400 -0.280 0.000 2.561 460 D HA 0.423 5.070 4.640 0.011 0.000 0.232 460 D C -0.479 175.381 176.300 -0.732 0.000 1.198 460 D CA 0.639 54.340 54.000 -0.497 0.000 0.826 460 D CB -0.005 40.433 40.800 -0.603 0.000 0.992 460 D HN 0.587 nan 8.370 nan 0.000 0.490 461 Y N -0.352 119.906 120.300 -0.071 0.000 2.571 461 Y HA 0.195 4.752 4.550 0.011 0.000 0.341 461 Y C 0.459 176.351 175.900 -0.014 0.000 1.076 461 Y CA -1.208 56.874 58.100 -0.030 0.000 1.029 461 Y CB 1.371 39.815 38.460 -0.026 0.000 1.308 461 Y HN -0.284 nan 8.280 nan 0.000 0.461 462 E N 1.561 121.880 120.200 0.199 0.000 2.417 462 E HA 0.223 4.580 4.350 0.011 0.000 0.261 462 E C -1.107 175.584 176.600 0.153 0.000 1.000 462 E CA 0.055 56.553 56.400 0.164 0.000 0.919 462 E CB 0.893 30.683 29.700 0.151 0.000 0.955 462 E HN 0.253 nan 8.360 nan 0.000 0.455 463 V N 3.146 123.154 119.914 0.156 0.000 2.513 463 V HA 0.343 4.470 4.120 0.011 0.000 0.299 463 V C 0.326 176.534 176.094 0.191 0.000 1.035 463 V CA -0.655 61.743 62.300 0.163 0.000 0.889 463 V CB 1.581 33.513 31.823 0.180 0.000 0.988 463 V HN 0.837 nan 8.190 nan 0.000 0.440 464 A N 3.607 126.517 122.820 0.150 0.000 2.492 464 A HA 0.223 4.550 4.320 0.011 0.000 0.236 464 A C 0.058 177.764 177.584 0.204 0.000 1.078 464 A CA -0.177 51.942 52.037 0.136 0.000 0.773 464 A CB -0.069 18.963 19.000 0.053 0.000 1.023 464 A HN 0.829 nan 8.150 nan 0.000 0.504 465 D N -0.346 120.168 120.400 0.190 0.000 2.389 465 D HA 0.453 5.100 4.640 0.011 0.000 0.247 465 D C -0.493 175.964 176.300 0.262 0.000 1.128 465 D CA 0.775 54.912 54.000 0.228 0.000 0.884 465 D CB 0.483 41.393 40.800 0.184 0.000 1.194 465 D HN 0.502 nan 8.370 nan 0.000 0.441 466 W N 0.277 121.517 121.300 -0.100 0.000 2.961 466 W HA 0.394 5.059 4.660 0.010 0.000 0.368 466 W C -0.985 175.347 176.519 -0.310 0.000 1.213 466 W CA -0.780 56.344 57.345 -0.369 0.000 1.173 466 W CB 1.117 30.039 29.460 -0.897 0.000 1.487 466 W HN 0.078 nan 8.180 nan 0.000 0.585 467 S N 1.709 117.055 115.700 -0.590 0.000 2.640 467 S HA 0.423 4.900 4.470 0.011 0.000 0.320 467 S C -1.029 173.269 174.600 -0.502 0.000 1.097 467 S CA -0.468 57.553 58.200 -0.297 0.000 1.092 467 S CB 0.218 63.364 63.200 -0.090 0.000 0.988 467 S HN 0.376 nan 8.310 nan 0.000 0.470 468 W N 7.521 128.837 121.300 0.026 0.000 1.705 468 W HA 0.201 4.869 4.660 0.013 0.000 0.361 468 W C 0.957 177.440 176.519 -0.060 0.000 0.690 468 W CA -0.652 56.657 57.345 -0.061 0.000 1.989 468 W CB -0.443 29.074 29.460 0.094 0.000 1.903 468 W HN 0.770 nan 8.180 nan 0.000 0.364 469 H N -1.437 117.683 119.070 0.084 0.000 2.703 469 H HA 0.008 4.572 4.556 0.012 0.000 0.377 469 H C 0.837 176.239 175.328 0.123 0.000 1.392 469 H CA 0.349 56.456 56.048 0.098 0.000 1.458 469 H CB 0.771 30.545 29.762 0.020 0.000 1.529 469 H HN 0.079 nan 8.280 nan 0.000 0.619 470 D N 0.006 120.566 120.400 0.266 0.000 2.088 470 D HA -0.095 4.552 4.640 0.011 0.000 0.191 470 D C 1.712 178.107 176.300 0.158 0.000 0.992 470 D CA 3.508 57.629 54.000 0.201 0.000 0.831 470 D CB -0.498 40.446 40.800 0.239 0.000 0.973 470 D HN 0.931 nan 8.370 nan 0.000 0.447 471 G N -0.849 108.085 108.800 0.222 0.000 2.259 471 G HA2 -0.150 3.816 3.960 0.011 0.000 0.217 471 G HA3 -0.150 3.816 3.960 0.011 0.000 0.217 471 G C 0.474 175.492 174.900 0.197 0.000 1.001 471 G CA 0.451 45.659 45.100 0.180 0.000 0.627 471 G HN 0.808 nan 8.290 nan 0.000 0.501 472 A N 0.518 123.480 122.820 0.237 0.000 2.498 472 A HA 0.584 4.911 4.320 0.011 0.000 0.239 472 A C 0.607 178.385 177.584 0.323 0.000 1.068 472 A CA 0.360 52.586 52.037 0.314 0.000 0.766 472 A CB 0.068 19.310 19.000 0.403 0.000 1.003 472 A HN 0.806 nan 8.150 nan 0.000 0.497 473 I N 3.860 124.642 120.570 0.354 0.000 2.241 473 I HA 0.106 4.283 4.170 0.011 0.000 0.294 473 I C -0.242 176.133 176.117 0.430 0.000 1.145 473 I CA 0.140 61.615 61.300 0.293 0.000 1.261 473 I CB -0.264 37.840 38.000 0.175 0.000 1.475 473 I HN 0.480 nan 8.210 nan 0.000 0.533 474 L N 7.205 128.635 121.223 0.345 0.000 2.421 474 L HA 0.494 4.840 4.340 0.011 0.000 0.263 474 L C -1.570 175.440 176.870 0.233 0.000 1.122 474 L CA -1.567 53.465 54.840 0.319 0.000 0.804 474 L CB 0.154 42.293 42.059 0.134 0.000 1.150 474 L HN 0.377 nan 8.230 nan 0.000 0.457 475 P HA 0.409 nan 4.420 nan 0.000 0.284 475 P C -1.100 176.548 177.300 0.581 0.000 1.292 475 P CA -0.437 62.850 63.100 0.312 0.000 0.800 475 P CB 0.845 32.660 31.700 0.191 0.000 1.188 476 F N -0.511 119.607 119.950 0.280 0.000 2.457 476 F HA 0.162 4.695 4.527 0.009 0.000 0.330 476 F C 1.617 177.481 175.800 0.106 0.000 1.069 476 F CA -1.031 57.063 58.000 0.157 0.000 1.009 476 F CB -0.222 38.824 39.000 0.076 0.000 1.276 476 F HN 0.217 nan 8.300 nan 0.000 0.492 477 D N 0.595 121.114 120.400 0.199 0.000 2.276 477 D HA -0.189 4.458 4.640 0.011 0.000 0.200 477 D C 0.764 177.140 176.300 0.127 0.000 1.004 477 D CA 1.697 55.762 54.000 0.108 0.000 0.898 477 D CB -0.029 40.792 40.800 0.036 0.000 0.906 477 D HN 0.390 nan 8.370 nan 0.000 0.457 478 I N 0.000 120.677 120.570 0.179 0.000 2.984 478 I HA 0.000 4.177 4.170 0.011 0.000 0.288 478 I CA 0.000 61.401 61.300 0.168 0.000 1.566 478 I CB 0.000 38.088 38.000 0.147 0.000 1.214 478 I HN 0.000 nan 8.210 nan 0.000 0.494