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 1w03_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.017 0.000 1.055 3 S CA 0.000 58.207 58.200 0.012 0.000 1.107 3 S CB 0.000 63.207 63.200 0.012 0.000 0.593 4 V N 3.487 123.411 119.914 0.017 0.000 2.459 4 V HA 0.652 4.772 4.120 0.000 0.000 0.295 4 V C 0.336 176.442 176.094 0.021 0.000 1.029 4 V CA -0.272 62.043 62.300 0.026 0.000 0.874 4 V CB 1.766 33.606 31.823 0.029 0.000 0.985 4 V HN 0.566 nan 8.190 nan 0.000 0.438 5 S N 4.953 120.667 115.700 0.023 0.000 2.601 5 S HA 0.395 4.865 4.470 0.000 0.000 0.271 5 S C -0.150 174.460 174.600 0.016 0.000 1.305 5 S CA -0.574 57.636 58.200 0.017 0.000 1.022 5 S CB 0.931 64.139 63.200 0.014 0.000 0.940 5 S HN 0.692 nan 8.310 nan 0.000 0.525 6 K N 1.014 121.421 120.400 0.012 0.000 2.350 6 K HA 0.395 4.715 4.320 0.000 0.000 0.279 6 K C 0.105 176.712 176.600 0.013 0.000 1.027 6 K CA -0.303 55.991 56.287 0.011 0.000 0.969 6 K CB 0.492 32.999 32.500 0.011 0.000 0.954 6 K HN 0.822 nan 8.250 nan 0.000 0.474 7 A N 3.916 126.741 122.820 0.008 0.000 2.302 7 A HA 0.154 4.474 4.320 0.000 0.000 0.285 7 A C -0.260 177.340 177.584 0.025 0.000 1.105 7 A CA -0.541 51.502 52.037 0.010 0.000 0.816 7 A CB 0.191 19.182 19.000 -0.016 0.000 1.067 7 A HN 0.905 nan 8.150 nan 0.000 0.489 8 N N 0.500 119.221 118.700 0.035 0.000 2.402 8 N HA 0.368 5.108 4.740 0.000 0.000 0.259 8 N C -1.058 174.496 175.510 0.074 0.000 1.167 8 N CA 0.181 53.260 53.050 0.049 0.000 0.949 8 N CB 0.319 38.830 38.487 0.040 0.000 1.212 8 N HN 0.294 nan 8.380 nan 0.000 0.493 9 V N 5.438 125.408 119.914 0.092 0.000 2.276 9 V HA 0.322 4.442 4.120 0.000 0.000 0.268 9 V C -1.964 174.242 176.094 0.187 0.000 1.032 9 V CA -1.570 60.810 62.300 0.133 0.000 0.810 9 V CB 0.679 32.562 31.823 0.100 0.000 1.060 9 V HN 0.575 nan 8.190 nan 0.000 0.446 10 P HA 0.170 nan 4.420 nan 0.000 0.267 10 P C -0.441 177.007 177.300 0.246 0.000 1.200 10 P CA -0.054 63.140 63.100 0.156 0.000 0.772 10 P CB 0.802 32.553 31.700 0.085 0.000 0.855 11 K N 2.740 123.264 120.400 0.206 0.000 2.264 11 K HA 0.426 4.747 4.320 0.000 0.000 0.277 11 K C -0.119 176.585 176.600 0.173 0.000 1.067 11 K CA -0.403 56.027 56.287 0.239 0.000 0.900 11 K CB 0.544 33.140 32.500 0.160 0.000 1.124 11 K HN 0.430 nan 8.250 nan 0.000 0.469 12 I N 2.344 123.044 120.570 0.217 0.000 2.339 12 I HA 0.026 4.196 4.170 0.000 0.000 0.290 12 I C 0.071 176.272 176.117 0.140 0.000 0.994 12 I CA -0.772 60.587 61.300 0.099 0.000 1.191 12 I CB 1.297 39.255 38.000 -0.069 0.000 1.343 12 I HN 0.483 nan 8.210 nan 0.000 0.458 13 D N 6.473 126.926 120.400 0.089 0.000 2.342 13 D HA 0.038 4.679 4.640 0.000 0.000 0.260 13 D C 0.896 177.254 176.300 0.097 0.000 1.278 13 D CA -0.120 53.940 54.000 0.100 0.000 0.910 13 D CB 1.257 42.098 40.800 0.067 0.000 1.079 13 D HN 0.365 nan 8.370 nan 0.000 0.496 14 V N 1.459 121.465 119.914 0.153 0.000 3.649 14 V HA 0.038 4.158 4.120 0.000 0.000 0.275 14 V C 2.082 178.266 176.094 0.149 0.000 1.281 14 V CA 0.149 62.522 62.300 0.123 0.000 1.143 14 V CB -0.209 31.710 31.823 0.159 0.000 0.892 14 V HN 0.354 nan 8.190 nan 0.000 0.441 15 S N 1.990 117.822 115.700 0.219 0.000 2.378 15 S HA -0.149 4.322 4.470 0.000 0.000 0.229 15 S C 0.064 174.810 174.600 0.245 0.000 1.052 15 S CA 2.818 61.195 58.200 0.295 0.000 1.084 15 S CB -1.180 62.122 63.200 0.169 0.000 0.950 15 S HN 0.599 nan 8.310 nan 0.000 0.440 16 P HA -0.041 nan 4.420 nan 0.000 0.221 16 P C 1.046 178.374 177.300 0.048 0.000 1.145 16 P CA 0.832 63.981 63.100 0.081 0.000 0.795 16 P CB -0.104 31.620 31.700 0.040 0.000 0.775 17 L N -3.091 118.114 121.223 -0.030 0.000 2.362 17 L HA -0.074 4.267 4.340 0.000 0.000 0.219 17 L C 1.706 178.447 176.870 -0.214 0.000 1.134 17 L CA 0.968 55.716 54.840 -0.153 0.000 0.807 17 L CB -0.679 41.226 42.059 -0.256 0.000 0.927 17 L HN -0.019 nan 8.230 nan 0.000 0.447 18 F N -0.375 119.611 119.950 0.059 0.000 2.743 18 F HA 0.138 4.667 4.527 0.003 0.000 0.297 18 F C 1.722 177.552 175.800 0.049 0.000 1.131 18 F CA 0.047 58.082 58.000 0.059 0.000 1.426 18 F CB -0.058 38.977 39.000 0.058 0.000 1.116 18 F HN -0.010 nan 8.300 nan 0.000 0.583 19 G N -0.912 107.999 108.800 0.185 0.000 2.971 19 G HA2 0.239 4.199 3.960 0.000 0.000 0.235 19 G HA3 0.239 4.199 3.960 0.000 0.000 0.235 19 G C -0.440 174.508 174.900 0.080 0.000 1.351 19 G CA -0.364 44.811 45.100 0.125 0.000 1.039 19 G HN -0.039 nan 8.290 nan 0.000 0.563 20 D N -0.317 120.120 120.400 0.062 0.000 2.501 20 D HA 0.111 4.752 4.640 0.000 0.000 0.224 20 D C -0.469 175.852 176.300 0.035 0.000 1.202 20 D CA -0.099 53.928 54.000 0.045 0.000 0.829 20 D CB 0.950 41.774 40.800 0.041 0.000 1.023 20 D HN 0.219 nan 8.370 nan 0.000 0.499 21 D N 1.806 122.228 120.400 0.036 0.000 2.453 21 D HA 0.018 4.659 4.640 0.000 0.000 0.223 21 D C 1.430 177.743 176.300 0.021 0.000 1.183 21 D CA -0.110 53.907 54.000 0.027 0.000 0.933 21 D CB 0.796 41.612 40.800 0.028 0.000 1.038 21 D HN -0.157 nan 8.370 nan 0.000 0.513 22 Q N 2.473 122.283 119.800 0.018 0.000 2.096 22 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 22 Q C 1.845 177.850 176.000 0.008 0.000 0.982 22 Q CA 1.439 57.250 55.803 0.013 0.000 0.850 22 Q CB -0.544 28.201 28.738 0.011 0.000 0.901 22 Q HN 0.606 nan 8.270 nan 0.000 0.422 23 A N 1.344 124.168 122.820 0.007 0.000 1.877 23 A HA -0.083 4.237 4.320 0.000 0.000 0.216 23 A C 2.403 179.989 177.584 0.003 0.000 1.186 23 A CA 2.138 54.178 52.037 0.004 0.000 0.620 23 A CB -0.809 18.193 19.000 0.004 0.000 0.822 23 A HN 0.385 nan 8.150 nan 0.000 0.443 24 A N -0.160 122.664 122.820 0.007 0.000 1.933 24 A HA -0.176 4.144 4.320 0.000 0.000 0.218 24 A C 2.089 179.673 177.584 0.000 0.000 1.175 24 A CA 1.824 53.865 52.037 0.006 0.000 0.628 24 A CB -0.450 18.560 19.000 0.016 0.000 0.814 24 A HN 0.569 nan 8.150 nan 0.000 0.444 25 K N -0.981 119.420 120.400 0.002 0.000 2.097 25 K HA -0.080 4.240 4.320 0.000 0.000 0.206 25 K C 1.972 178.564 176.600 -0.014 0.000 1.049 25 K CA 1.373 57.656 56.287 -0.006 0.000 0.933 25 K CB -0.249 32.252 32.500 0.002 0.000 0.717 25 K HN 0.373 nan 8.250 nan 0.000 0.442 26 M N 0.569 120.164 119.600 -0.009 0.000 2.175 26 M HA -0.092 4.388 4.480 0.000 0.000 0.264 26 M C 1.937 178.224 176.300 -0.021 0.000 1.063 26 M CA 1.500 56.793 55.300 -0.011 0.000 1.119 26 M CB -0.707 31.889 32.600 -0.006 0.000 1.377 26 M HN 0.114 nan 8.290 nan 0.000 0.415 27 R N -0.474 120.013 120.500 -0.021 0.000 2.096 27 R HA -0.083 4.258 4.340 0.000 0.000 0.235 27 R C 2.222 178.491 176.300 -0.052 0.000 1.127 27 R CA 1.150 57.233 56.100 -0.029 0.000 0.968 27 R CB -0.550 29.738 30.300 -0.019 0.000 0.861 27 R HN 0.217 nan 8.270 nan 0.000 0.440 28 V N 1.023 120.903 119.914 -0.056 0.000 2.358 28 V HA -0.205 3.915 4.120 0.000 0.000 0.246 28 V C 2.467 178.474 176.094 -0.146 0.000 1.047 28 V CA 1.861 64.103 62.300 -0.096 0.000 1.035 28 V CB -0.651 31.125 31.823 -0.078 0.000 0.658 28 V HN 0.378 nan 8.190 nan 0.000 0.452 29 A N -0.583 122.177 122.820 -0.101 0.000 1.933 29 A HA -0.284 4.037 4.320 0.000 0.000 0.218 29 A C 2.259 179.784 177.584 -0.097 0.000 1.175 29 A CA 1.947 53.926 52.037 -0.097 0.000 0.628 29 A CB -0.531 18.455 19.000 -0.024 0.000 0.814 29 A HN 0.514 nan 8.150 nan 0.000 0.444 30 Q N -0.065 119.692 119.800 -0.072 0.000 2.084 30 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 30 Q C 2.074 178.005 176.000 -0.114 0.000 0.978 30 Q CA 2.176 57.945 55.803 -0.056 0.000 0.844 30 Q CB -0.313 28.404 28.738 -0.036 0.000 0.898 30 Q HN 0.821 nan 8.270 nan 0.000 0.426 31 Q N -0.121 119.580 119.800 -0.164 0.000 2.124 31 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 31 Q C 2.272 178.039 176.000 -0.389 0.000 0.977 31 Q CA 1.385 57.050 55.803 -0.230 0.000 0.850 31 Q CB -0.059 28.543 28.738 -0.226 0.000 0.901 31 Q HN 0.427 nan 8.270 nan 0.000 0.429 32 I N 0.643 120.917 120.570 -0.494 0.000 2.252 32 I HA -0.256 3.914 4.170 0.000 0.000 0.245 32 I C 2.001 177.810 176.117 -0.514 0.000 1.102 32 I CA 1.324 62.191 61.300 -0.722 0.000 1.385 32 I CB -0.217 37.305 38.000 -0.797 0.000 1.064 32 I HN 0.231 nan 8.210 nan 0.000 0.414 33 D N 0.963 121.197 120.400 -0.277 0.000 2.117 33 D HA -0.172 4.468 4.640 0.000 0.000 0.197 33 D C 2.182 178.367 176.300 -0.191 0.000 0.987 33 D CA 1.474 55.401 54.000 -0.122 0.000 0.829 33 D CB 0.120 40.981 40.800 0.102 0.000 0.961 33 D HN 0.289 nan 8.370 nan 0.000 0.460 34 A N 0.411 123.133 122.820 -0.162 0.000 1.898 34 A HA 0.086 4.406 4.320 0.000 0.000 0.216 34 A C 2.371 179.862 177.584 -0.154 0.000 1.181 34 A CA 1.974 53.935 52.037 -0.126 0.000 0.620 34 A CB -1.075 17.871 19.000 -0.091 0.000 0.819 34 A HN 0.332 nan 8.150 nan 0.000 0.442 35 A N -0.477 122.224 122.820 -0.199 0.000 1.930 35 A HA -0.040 4.280 4.320 0.000 0.000 0.217 35 A C 2.387 179.879 177.584 -0.155 0.000 1.175 35 A CA 1.978 53.940 52.037 -0.125 0.000 0.627 35 A CB -0.768 18.177 19.000 -0.093 0.000 0.815 35 A HN 0.456 nan 8.150 nan 0.000 0.443 36 S N -0.380 115.119 115.700 -0.335 0.000 2.423 36 S HA -0.097 4.373 4.470 0.000 0.000 0.231 36 S C 1.888 176.278 174.600 -0.350 0.000 1.014 36 S CA 1.314 59.231 58.200 -0.472 0.000 0.965 36 S CB -0.198 62.286 63.200 -1.193 0.000 0.785 36 S HN 0.634 nan 8.310 nan 0.000 0.495 37 R N 0.466 120.794 120.500 -0.287 0.000 2.246 37 R HA 0.178 4.518 4.340 0.000 0.000 0.199 37 R C 1.259 177.497 176.300 -0.104 0.000 0.984 37 R CA 0.533 56.519 56.100 -0.190 0.000 1.015 37 R CB 0.049 30.240 30.300 -0.182 0.000 0.930 37 R HN 0.287 nan 8.270 nan 0.000 0.475 38 D N -0.411 119.937 120.400 -0.087 0.000 2.567 38 D HA -0.050 4.590 4.640 0.000 0.000 0.272 38 D C 1.635 177.924 176.300 -0.018 0.000 1.208 38 D CA 1.351 55.327 54.000 -0.040 0.000 1.046 38 D CB -0.090 40.695 40.800 -0.026 0.000 0.949 38 D HN -0.028 nan 8.370 nan 0.000 0.264 39 T N -3.015 111.552 114.554 0.022 0.000 3.023 39 T HA 0.240 4.590 4.350 0.000 0.000 0.266 39 T C 1.506 176.261 174.700 0.091 0.000 1.093 39 T CA 1.131 63.275 62.100 0.074 0.000 1.129 39 T CB -0.097 68.846 68.868 0.125 0.000 0.899 39 T HN 0.628 nan 8.240 nan 0.000 0.491 40 G N 0.423 109.230 108.800 0.012 0.000 2.141 40 G HA2 -0.131 3.829 3.960 0.000 0.000 0.231 40 G HA3 -0.131 3.829 3.960 0.000 0.000 0.231 40 G C -0.178 174.548 174.900 -0.291 0.000 0.984 40 G CA -0.136 44.886 45.100 -0.130 0.000 0.660 40 G HN 0.558 nan 8.290 nan 0.000 0.525 41 F N -0.160 119.772 119.950 -0.031 0.000 2.563 41 F HA 0.817 5.343 4.527 -0.000 0.000 0.316 41 F C 0.183 175.997 175.800 0.025 0.000 1.076 41 F CA -1.123 56.820 58.000 -0.096 0.000 0.921 41 F CB 1.841 40.733 39.000 -0.180 0.000 1.209 41 F HN 0.240 nan 8.300 nan 0.000 0.462 42 F N -0.364 119.594 119.950 0.013 0.000 2.662 42 F HA 0.664 5.191 4.527 -0.000 0.000 0.312 42 F C -2.181 173.575 175.800 -0.073 0.000 1.113 42 F CA -1.797 56.194 58.000 -0.015 0.000 0.951 42 F CB 1.114 40.105 39.000 -0.014 0.000 1.344 42 F HN 0.319 nan 8.300 nan 0.000 0.462 43 Y N 1.612 122.064 120.300 0.253 0.000 2.326 43 Y HA 0.644 5.194 4.550 0.001 0.000 0.337 43 Y C 0.343 176.455 175.900 0.352 0.000 1.023 43 Y CA -0.818 57.388 58.100 0.177 0.000 1.143 43 Y CB 1.815 40.362 38.460 0.145 0.000 1.183 43 Y HN 0.935 nan 8.280 nan 0.000 0.485 44 A N 4.333 127.433 122.820 0.466 0.000 2.302 44 A HA 0.559 4.880 4.320 0.000 0.000 0.295 44 A C -0.317 177.586 177.584 0.532 0.000 1.235 44 A CA -0.476 51.867 52.037 0.509 0.000 0.876 44 A CB -0.461 18.799 19.000 0.434 0.000 1.133 44 A HN 0.646 nan 8.150 nan 0.000 0.533 45 V N 0.970 121.115 119.914 0.384 0.000 2.994 45 V HA 0.574 4.694 4.120 0.000 0.000 0.318 45 V C 0.257 176.429 176.094 0.130 0.000 1.085 45 V CA -0.998 61.448 62.300 0.244 0.000 0.998 45 V CB 1.388 33.304 31.823 0.155 0.000 1.063 45 V HN 0.932 nan 8.190 nan 0.000 0.447 46 N N 1.238 119.897 118.700 -0.069 0.000 2.727 46 N HA -0.235 4.506 4.740 0.000 0.000 0.249 46 N C 0.540 176.072 175.510 0.036 0.000 1.048 46 N CA 1.359 54.368 53.050 -0.070 0.000 0.714 46 N CB -1.202 37.303 38.487 0.030 0.000 0.959 46 N HN 1.220 nan 8.380 nan 0.000 0.544 47 H N -2.412 116.808 119.070 0.251 0.000 2.551 47 H HA 0.362 4.917 4.556 -0.000 0.000 0.266 47 H C 1.723 177.146 175.328 0.158 0.000 0.964 47 H CA 0.982 57.221 56.048 0.318 0.000 1.180 47 H CB 0.024 29.990 29.762 0.340 0.000 1.408 47 H HN 0.360 nan 8.280 nan 0.000 0.563 48 G N 0.442 109.306 108.800 0.106 0.000 2.179 48 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 48 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 48 G C 0.138 175.151 174.900 0.189 0.000 0.977 48 G CA 0.287 45.413 45.100 0.044 0.000 0.641 48 G HN 0.445 nan 8.290 nan 0.000 0.533 49 I N 1.047 121.916 120.570 0.497 0.000 2.396 49 I HA 0.205 4.376 4.170 0.000 0.000 0.292 49 I C 0.412 176.743 176.117 0.357 0.000 0.999 49 I CA -0.870 60.651 61.300 0.369 0.000 1.310 49 I CB 1.211 39.430 38.000 0.365 0.000 1.404 49 I HN 0.041 nan 8.210 nan 0.000 0.496 50 N N 5.960 124.798 118.700 0.230 0.000 2.549 50 N HA 0.013 4.753 4.740 0.000 0.000 0.267 50 N C 0.823 176.406 175.510 0.123 0.000 1.182 50 N CA -0.114 53.036 53.050 0.167 0.000 1.019 50 N CB 0.794 39.360 38.487 0.133 0.000 1.380 50 N HN 0.543 nan 8.380 nan 0.000 0.505 51 V N 1.075 121.049 119.914 0.099 0.000 2.667 51 V HA -0.090 4.030 4.120 0.000 0.000 0.252 51 V C 2.165 178.128 176.094 -0.219 0.000 1.065 51 V CA 0.949 63.162 62.300 -0.145 0.000 1.083 51 V CB -0.482 31.230 31.823 -0.184 0.000 0.692 51 V HN 0.495 nan 8.190 nan 0.000 0.468 52 Q N 1.342 121.111 119.800 -0.052 0.000 2.050 52 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 52 Q C 2.496 178.453 176.000 -0.071 0.000 0.980 52 Q CA 2.327 58.105 55.803 -0.041 0.000 0.840 52 Q CB -0.215 28.528 28.738 0.009 0.000 0.898 52 Q HN 0.714 nan 8.270 nan 0.000 0.424 53 R N 0.034 120.512 120.500 -0.037 0.000 2.083 53 R HA -0.182 4.158 4.340 0.000 0.000 0.237 53 R C 2.590 178.809 176.300 -0.135 0.000 1.137 53 R CA 1.475 57.544 56.100 -0.052 0.000 0.951 53 R CB -0.471 29.860 30.300 0.053 0.000 0.851 53 R HN 0.294 nan 8.270 nan 0.000 0.434 54 L N 0.683 121.877 121.223 -0.049 0.000 1.997 54 L HA -0.248 4.092 4.340 0.000 0.000 0.216 54 L C 2.169 178.894 176.870 -0.242 0.000 1.074 54 L CA 2.626 57.406 54.840 -0.100 0.000 0.763 54 L CB -0.649 41.218 42.059 -0.320 0.000 0.890 54 L HN 0.343 nan 8.230 nan 0.000 0.434 55 S N -1.882 113.647 115.700 -0.285 0.000 2.428 55 S HA -0.188 4.282 4.470 0.000 0.000 0.230 55 S C 1.927 176.483 174.600 -0.074 0.000 1.014 55 S CA 0.795 58.913 58.200 -0.136 0.000 0.957 55 S CB -0.535 62.667 63.200 0.004 0.000 0.784 55 S HN 0.613 nan 8.310 nan 0.000 0.499 56 Q N 1.932 121.663 119.800 -0.115 0.000 2.079 56 Q HA 0.021 4.362 4.340 0.000 0.000 0.200 56 Q C 1.910 177.823 176.000 -0.145 0.000 0.974 56 Q CA 1.457 57.199 55.803 -0.101 0.000 0.840 56 Q CB -0.254 28.424 28.738 -0.101 0.000 0.898 56 Q HN 0.327 nan 8.270 nan 0.000 0.430 57 K N -0.514 119.705 120.400 -0.303 0.000 2.097 57 K HA -0.032 4.288 4.320 0.000 0.000 0.205 57 K C 2.127 178.661 176.600 -0.109 0.000 1.050 57 K CA 1.598 57.658 56.287 -0.378 0.000 0.938 57 K CB -0.631 31.173 32.500 -1.160 0.000 0.718 57 K HN 0.271 nan 8.250 nan 0.000 0.442 58 T N 1.681 116.191 114.554 -0.073 0.000 2.737 58 T HA -0.123 4.227 4.350 0.000 0.000 0.265 58 T C 1.899 176.614 174.700 0.025 0.000 1.038 58 T CA 1.526 63.641 62.100 0.025 0.000 1.144 58 T CB -0.031 68.851 68.868 0.024 0.000 0.866 58 T HN 0.339 nan 8.240 nan 0.000 0.434 59 K N 1.370 121.806 120.400 0.060 0.000 2.063 59 K HA -0.196 4.124 4.320 0.000 0.000 0.208 59 K C 1.989 178.629 176.600 0.067 0.000 1.048 59 K CA 1.720 58.069 56.287 0.104 0.000 0.928 59 K CB -0.140 32.407 32.500 0.077 0.000 0.713 59 K HN 0.394 nan 8.250 nan 0.000 0.442 60 E N -0.237 119.981 120.200 0.029 0.000 2.110 60 E HA -0.193 4.157 4.350 0.000 0.000 0.193 60 E C 1.822 178.441 176.600 0.033 0.000 0.988 60 E CA 1.439 57.847 56.400 0.014 0.000 0.804 60 E CB -0.239 29.458 29.700 -0.005 0.000 0.745 60 E HN 0.404 nan 8.360 nan 0.000 0.458 61 F N 1.105 120.976 119.950 -0.132 0.000 2.098 61 F HA -0.172 4.354 4.527 -0.001 0.000 0.294 61 F C 2.285 178.027 175.800 -0.096 0.000 1.107 61 F CA 1.559 59.406 58.000 -0.256 0.000 1.234 61 F CB -0.220 38.340 39.000 -0.732 0.000 1.002 61 F HN 0.009 nan 8.300 nan 0.000 0.472 62 H N -0.213 118.756 119.070 -0.168 0.000 2.387 62 H HA -0.087 4.470 4.556 0.001 0.000 0.299 62 H C 2.071 177.266 175.328 -0.221 0.000 1.090 62 H CA 1.720 57.617 56.048 -0.253 0.000 1.332 62 H CB -0.261 29.509 29.762 0.014 0.000 1.386 62 H HN 0.274 nan 8.280 nan 0.000 0.516 63 M N -0.198 119.401 119.600 -0.002 0.000 2.541 63 M HA 0.004 4.484 4.480 0.000 0.000 0.252 63 M C 1.910 178.159 176.300 -0.085 0.000 1.125 63 M CA 0.634 55.915 55.300 -0.031 0.000 1.091 63 M CB -0.445 32.156 32.600 0.001 0.000 1.420 63 M HN 0.233 nan 8.290 nan 0.000 0.486 64 S N -1.292 114.333 115.700 -0.125 0.000 2.520 64 S HA 0.240 4.710 4.470 0.000 0.000 0.219 64 S C 0.740 175.251 174.600 -0.149 0.000 1.028 64 S CA -0.528 57.583 58.200 -0.149 0.000 0.921 64 S CB 0.110 63.191 63.200 -0.198 0.000 0.844 64 S HN 0.378 nan 8.310 nan 0.000 0.495 65 I N 4.081 124.544 120.570 -0.177 0.000 2.710 65 I HA 0.180 4.350 4.170 0.000 0.000 0.286 65 I C 0.448 176.430 176.117 -0.223 0.000 1.181 65 I CA 0.268 61.438 61.300 -0.216 0.000 1.430 65 I CB 1.065 38.697 38.000 -0.613 0.000 1.367 65 I HN 0.425 nan 8.210 nan 0.000 0.577 66 T N 3.867 118.318 114.554 -0.172 0.000 2.944 66 T HA 0.473 4.823 4.350 0.000 0.000 0.284 66 T C -1.916 172.664 174.700 -0.201 0.000 1.010 66 T CA -1.680 60.331 62.100 -0.149 0.000 1.025 66 T CB 1.380 70.201 68.868 -0.079 0.000 1.079 66 T HN 0.364 nan 8.240 nan 0.000 0.516 67 P HA -0.119 nan 4.420 nan 0.000 0.216 67 P C 1.456 178.691 177.300 -0.108 0.000 1.153 67 P CA 1.091 64.075 63.100 -0.194 0.000 0.858 67 P CB 0.097 31.750 31.700 -0.078 0.000 0.789 68 E N 0.260 120.473 120.200 0.022 0.000 2.049 68 E HA -0.257 4.094 4.350 0.000 0.000 0.198 68 E C 1.875 178.522 176.600 0.078 0.000 1.007 68 E CA 1.422 57.893 56.400 0.118 0.000 0.809 68 E CB -0.281 29.466 29.700 0.078 0.000 0.749 68 E HN 0.289 nan 8.360 nan 0.000 0.450 69 E N 0.276 120.464 120.200 -0.020 0.000 2.077 69 E HA -0.199 4.151 4.350 0.000 0.000 0.193 69 E C 2.189 178.730 176.600 -0.097 0.000 0.989 69 E CA 1.165 57.545 56.400 -0.033 0.000 0.800 69 E CB -0.009 29.653 29.700 -0.065 0.000 0.746 69 E HN 0.219 nan 8.360 nan 0.000 0.452 70 K N 0.084 120.301 120.400 -0.304 0.000 2.032 70 K HA -0.178 4.143 4.320 0.000 0.000 0.209 70 K C 1.905 178.405 176.600 -0.167 0.000 1.048 70 K CA 1.574 57.574 56.287 -0.478 0.000 0.927 70 K CB -0.246 31.787 32.500 -0.778 0.000 0.712 70 K HN 0.245 nan 8.250 nan 0.000 0.441 71 W N 1.806 123.096 121.300 -0.017 0.000 2.358 71 W HA -0.176 4.485 4.660 0.001 0.000 0.303 71 W C 1.766 178.380 176.519 0.159 0.000 1.208 71 W CA 0.468 57.846 57.345 0.055 0.000 1.274 71 W CB -0.186 29.287 29.460 0.021 0.000 1.138 71 W HN 0.096 nan 8.180 nan 0.000 0.515 72 D N -0.220 120.396 120.400 0.359 0.000 2.264 72 D HA -0.081 4.560 4.640 0.000 0.000 0.208 72 D C 1.830 178.326 176.300 0.327 0.000 0.966 72 D CA 1.160 55.364 54.000 0.340 0.000 0.864 72 D CB -0.323 40.604 40.800 0.211 0.000 0.933 72 D HN 0.220 nan 8.370 nan 0.000 0.499 73 L N -0.165 121.229 121.223 0.285 0.000 2.693 73 L HA 0.322 4.662 4.340 0.000 0.000 0.235 73 L C 0.729 177.809 176.870 0.351 0.000 1.127 73 L CA -0.353 54.646 54.840 0.266 0.000 0.914 73 L CB 0.278 42.523 42.059 0.309 0.000 1.193 73 L HN -0.147 nan 8.230 nan 0.000 0.502 74 A N 1.410 124.499 122.820 0.448 0.000 2.462 74 A HA 0.354 4.674 4.320 0.000 0.000 0.243 74 A C 0.487 178.322 177.584 0.419 0.000 1.076 74 A CA -0.427 51.859 52.037 0.416 0.000 0.773 74 A CB -0.033 19.203 19.000 0.393 0.000 1.010 74 A HN 0.319 nan 8.150 nan 0.000 0.493 75 I N -0.202 120.514 120.570 0.245 0.000 3.194 75 I HA 0.230 4.400 4.170 0.000 0.000 0.283 75 I C 1.519 177.724 176.117 0.145 0.000 1.199 75 I CA -0.356 61.009 61.300 0.109 0.000 1.328 75 I CB 0.410 38.301 38.000 -0.181 0.000 1.404 75 I HN 0.898 nan 8.210 nan 0.000 0.618 76 R N 2.407 122.944 120.500 0.062 0.000 2.115 76 R HA -0.102 4.238 4.340 0.000 0.000 0.230 76 R C 1.962 178.238 176.300 -0.040 0.000 1.111 76 R CA 1.535 57.658 56.100 0.038 0.000 0.976 76 R CB -0.465 29.848 30.300 0.022 0.000 0.870 76 R HN 0.907 nan 8.270 nan 0.000 0.445 77 A N -0.055 122.683 122.820 -0.138 0.000 2.024 77 A HA -0.160 4.160 4.320 0.000 0.000 0.220 77 A C 1.222 178.539 177.584 -0.446 0.000 1.164 77 A CA 1.131 52.978 52.037 -0.317 0.000 0.643 77 A CB -0.426 18.294 19.000 -0.466 0.000 0.806 77 A HN 0.575 nan 8.150 nan 0.000 0.451 78 Y N -2.134 118.185 120.300 0.031 0.000 2.462 78 Y HA 0.253 4.804 4.550 0.001 0.000 0.253 78 Y C 0.706 176.735 175.900 0.214 0.000 1.095 78 Y CA 0.163 58.351 58.100 0.146 0.000 1.283 78 Y CB 0.623 39.169 38.460 0.144 0.000 1.138 78 Y HN 0.321 nan 8.280 nan 0.000 0.522 79 N N 0.358 119.182 118.700 0.207 0.000 2.594 79 N HA 0.117 4.857 4.740 0.000 0.000 0.280 79 N C -0.109 175.363 175.510 -0.063 0.000 1.156 79 N CA -0.159 52.921 53.050 0.050 0.000 0.831 79 N CB 0.927 39.393 38.487 -0.036 0.000 1.379 79 N HN 0.012 nan 8.380 nan 0.000 0.536 80 K N 1.065 121.430 120.400 -0.059 0.000 2.362 80 K HA -0.120 4.201 4.320 0.000 0.000 0.202 80 K C 0.540 177.109 176.600 -0.051 0.000 1.045 80 K CA 1.160 57.417 56.287 -0.050 0.000 0.936 80 K CB 0.357 32.828 32.500 -0.049 0.000 0.747 80 K HN 0.617 nan 8.250 nan 0.000 0.467 81 E N -0.335 119.793 120.200 -0.120 0.000 2.347 81 E HA -0.095 4.255 4.350 0.000 0.000 0.196 81 E C 0.068 176.724 176.600 0.094 0.000 1.008 81 E CA 0.578 56.944 56.400 -0.057 0.000 0.852 81 E CB 0.034 29.675 29.700 -0.098 0.000 0.783 81 E HN 0.521 nan 8.360 nan 0.000 0.505 82 H N 0.736 119.835 119.070 0.049 0.000 2.423 82 H HA 0.156 4.712 4.556 0.001 0.000 0.227 82 H C 0.852 176.197 175.328 0.029 0.000 1.596 82 H CA -0.737 55.341 56.048 0.050 0.000 1.207 82 H CB 0.479 30.286 29.762 0.076 0.000 1.595 82 H HN -0.031 nan 8.280 nan 0.000 0.534 83 Q N 0.596 120.468 119.800 0.121 0.000 2.234 83 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 83 Q C 0.861 176.890 176.000 0.048 0.000 0.980 83 Q CA 1.169 57.009 55.803 0.062 0.000 0.869 83 Q CB 0.139 28.901 28.738 0.039 0.000 0.912 83 Q HN 0.673 nan 8.270 nan 0.000 0.436 84 D N 0.199 120.631 120.400 0.054 0.000 2.355 84 D HA -0.039 4.601 4.640 0.000 0.000 0.218 84 D C 0.076 176.394 176.300 0.029 0.000 1.004 84 D CA 0.384 54.403 54.000 0.031 0.000 0.880 84 D CB 0.148 40.962 40.800 0.024 0.000 0.911 84 D HN 0.317 nan 8.370 nan 0.000 0.528 85 Q N 0.891 120.720 119.800 0.049 0.000 2.673 85 Q HA 0.203 4.544 4.340 0.000 0.000 0.224 85 Q C 0.809 176.818 176.000 0.015 0.000 1.226 85 Q CA -0.249 55.576 55.803 0.036 0.000 1.019 85 Q CB 1.554 30.328 28.738 0.061 0.000 1.312 85 Q HN -0.027 nan 8.270 nan 0.000 0.566 86 V N 1.370 121.285 119.914 0.002 0.000 2.599 86 V HA -0.102 4.018 4.120 0.000 0.000 0.245 86 V C 1.744 177.830 176.094 -0.013 0.000 1.046 86 V CA 1.503 63.793 62.300 -0.016 0.000 1.065 86 V CB 0.026 31.844 31.823 -0.009 0.000 0.703 86 V HN 0.567 nan 8.190 nan 0.000 0.464 87 R N -0.316 120.197 120.500 0.023 0.000 2.167 87 R HA 0.443 4.783 4.340 0.000 0.000 0.195 87 R C 0.905 177.280 176.300 0.126 0.000 1.027 87 R CA 0.641 56.791 56.100 0.084 0.000 1.114 87 R CB 0.186 30.517 30.300 0.052 0.000 1.075 87 R HN 0.374 nan 8.270 nan 0.000 0.538 88 A N 0.989 123.830 122.820 0.034 0.000 2.309 88 A HA 0.642 4.962 4.320 0.000 0.000 0.298 88 A C 0.288 177.846 177.584 -0.043 0.000 1.165 88 A CA 0.400 52.407 52.037 -0.051 0.000 0.821 88 A CB 0.685 19.622 19.000 -0.105 0.000 1.102 88 A HN 0.467 nan 8.150 nan 0.000 0.500 89 G N -0.062 108.660 108.800 -0.130 0.000 2.306 89 G HA2 0.130 4.090 3.960 0.000 0.000 0.262 89 G HA3 0.130 4.090 3.960 0.000 0.000 0.262 89 G C -1.045 174.042 174.900 0.311 0.000 1.263 89 G CA -0.387 44.749 45.100 0.061 0.000 1.088 89 G HN 1.189 nan 8.290 nan 0.000 0.489 90 Y N 0.202 120.706 120.300 0.340 0.000 2.323 90 Y HA 0.703 5.253 4.550 -0.000 0.000 0.331 90 Y C -0.600 175.464 175.900 0.273 0.000 1.092 90 Y CA -0.437 57.900 58.100 0.395 0.000 1.150 90 Y CB 1.377 39.990 38.460 0.255 0.000 1.200 90 Y HN 0.471 nan 8.280 nan 0.000 0.472 91 Y N 5.810 125.940 120.300 -0.284 0.000 2.388 91 Y HA 0.353 4.904 4.550 0.001 0.000 0.328 91 Y C -0.880 174.749 175.900 -0.452 0.000 0.963 91 Y CA -1.283 56.684 58.100 -0.221 0.000 1.240 91 Y CB 0.462 38.861 38.460 -0.101 0.000 1.118 91 Y HN 0.424 nan 8.280 nan 0.000 0.484 92 L N 2.595 123.297 121.223 -0.868 0.000 2.439 92 L HA 0.312 4.652 4.340 0.000 0.000 0.269 92 L C 0.815 177.468 176.870 -0.361 0.000 1.179 92 L CA 0.104 54.588 54.840 -0.594 0.000 0.828 92 L CB 0.610 42.137 42.059 -0.886 0.000 1.106 92 L HN 0.671 nan 8.230 nan 0.000 0.467 93 S N 2.103 117.695 115.700 -0.180 0.000 2.624 93 S HA 0.650 5.120 4.470 0.000 0.000 0.263 93 S C -0.155 174.400 174.600 -0.075 0.000 1.287 93 S CA -0.653 57.489 58.200 -0.096 0.000 0.990 93 S CB 0.665 63.814 63.200 -0.085 0.000 0.950 93 S HN 0.393 nan 8.310 nan 0.000 0.561 94 I N 1.263 121.825 120.570 -0.012 0.000 2.537 94 I HA 0.322 4.492 4.170 0.000 0.000 0.276 94 I C -2.767 173.346 176.117 -0.007 0.000 1.063 94 I CA -2.372 58.938 61.300 0.016 0.000 1.144 94 I CB 1.456 39.500 38.000 0.072 0.000 1.252 94 I HN 0.359 nan 8.210 nan 0.000 0.480 95 P HA 0.045 nan 4.420 nan 0.000 0.261 95 P C 1.038 178.320 177.300 -0.031 0.000 1.183 95 P CA 0.944 64.018 63.100 -0.045 0.000 0.761 95 P CB 0.638 32.313 31.700 -0.040 0.000 0.785 96 G N 2.745 111.514 108.800 -0.051 0.000 2.217 96 G HA2 -0.240 3.721 3.960 0.000 0.000 0.246 96 G HA3 -0.240 3.721 3.960 0.000 0.000 0.246 96 G C 0.991 175.880 174.900 -0.019 0.000 0.990 96 G CA 0.169 45.248 45.100 -0.036 0.000 0.627 96 G HN 0.508 nan 8.290 nan 0.000 0.522 97 K N -0.782 119.612 120.400 -0.009 0.000 2.631 97 K HA 0.218 4.538 4.320 0.000 0.000 0.200 97 K C 0.579 177.199 176.600 0.033 0.000 1.481 97 K CA 0.720 57.016 56.287 0.015 0.000 1.087 97 K CB 1.055 33.572 32.500 0.029 0.000 1.502 97 K HN 0.390 nan 8.250 nan 0.000 0.560 98 K N 0.615 121.033 120.400 0.030 0.000 2.601 98 K HA 0.477 4.798 4.320 0.000 0.000 0.249 98 K C -0.013 176.601 176.600 0.023 0.000 0.966 98 K CA -0.083 56.239 56.287 0.060 0.000 0.827 98 K CB 1.773 34.325 32.500 0.086 0.000 1.178 98 K HN -0.050 nan 8.250 nan 0.000 0.437 99 A N 3.958 126.807 122.820 0.048 0.000 1.878 99 A HA 0.051 4.372 4.320 0.000 0.000 0.213 99 A C 0.658 178.235 177.584 -0.012 0.000 1.192 99 A CA 0.619 52.653 52.037 -0.005 0.000 0.619 99 A CB -0.047 18.983 19.000 0.050 0.000 0.837 99 A HN 0.465 nan 8.150 nan 0.000 0.446 100 V N 1.512 121.423 119.914 -0.004 0.000 2.843 100 V HA 0.355 4.475 4.120 0.000 0.000 0.305 100 V C -0.142 175.846 176.094 -0.177 0.000 1.065 100 V CA 0.246 62.417 62.300 -0.216 0.000 1.116 100 V CB 0.845 32.428 31.823 -0.401 0.000 0.968 100 V HN 0.740 nan 8.190 nan 0.000 0.487 101 E N 4.533 124.582 120.200 -0.251 0.000 2.433 101 E HA 0.813 5.163 4.350 0.000 0.000 0.278 101 E C -1.321 175.100 176.600 -0.297 0.000 0.976 101 E CA -0.746 55.531 56.400 -0.206 0.000 0.793 101 E CB 2.281 31.926 29.700 -0.093 0.000 1.311 101 E HN 0.805 nan 8.360 nan 0.000 0.460 102 S N 0.254 115.719 115.700 -0.391 0.000 2.611 102 S HA 0.651 5.121 4.470 0.000 0.000 0.268 102 S C -1.640 172.699 174.600 -0.434 0.000 1.156 102 S CA -1.018 56.992 58.200 -0.316 0.000 0.817 102 S CB 1.217 64.217 63.200 -0.332 0.000 1.122 102 S HN 0.594 nan 8.310 nan 0.000 0.466 103 F N 1.107 120.940 119.950 -0.195 0.000 2.536 103 F HA 0.706 5.234 4.527 0.001 0.000 0.322 103 F C -0.545 175.281 175.800 0.042 0.000 1.144 103 F CA -0.781 57.212 58.000 -0.012 0.000 0.924 103 F CB 1.514 40.706 39.000 0.319 0.000 1.181 103 F HN 1.083 nan 8.300 nan 0.000 0.438 104 C N 8.033 127.030 119.300 -0.504 0.000 2.382 104 C HA 0.856 5.316 4.460 0.000 0.000 0.327 104 C C -1.270 173.397 174.990 -0.539 0.000 1.250 104 C CA -0.433 58.349 59.018 -0.394 0.000 1.707 104 C CB -0.176 27.421 27.740 -0.237 0.000 2.272 104 C HN 0.853 nan 8.230 nan 0.000 0.506 105 Y N 4.151 124.204 120.300 -0.412 0.000 2.553 105 Y HA 0.816 5.366 4.550 0.000 0.000 0.347 105 Y C -1.064 174.794 175.900 -0.071 0.000 1.019 105 Y CA -1.361 56.520 58.100 -0.366 0.000 1.032 105 Y CB 0.617 38.798 38.460 -0.464 0.000 1.284 105 Y HN 0.607 nan 8.280 nan 0.000 0.466 106 L N 1.156 122.377 121.223 -0.003 0.000 2.491 106 L HA 0.412 4.752 4.340 0.000 0.000 0.264 106 L C 0.159 176.820 176.870 -0.349 0.000 1.053 106 L CA -1.568 53.245 54.840 -0.044 0.000 0.858 106 L CB 0.594 42.666 42.059 0.022 0.000 1.519 106 L HN 0.732 nan 8.230 nan 0.000 0.508 107 N N 1.528 119.832 118.700 -0.661 0.000 2.142 107 N HA -0.082 4.658 4.740 0.000 0.000 0.282 107 N C -1.896 173.134 175.510 -0.801 0.000 1.342 107 N CA -0.547 51.818 53.050 -1.142 0.000 0.831 107 N CB 0.846 38.483 38.487 -1.418 0.000 1.083 107 N HN 0.260 nan 8.380 nan 0.000 0.492 108 P HA -0.073 nan 4.420 nan 0.000 0.223 108 P C 0.449 177.726 177.300 -0.039 0.000 1.144 108 P CA 0.974 63.940 63.100 -0.223 0.000 0.783 108 P CB 0.295 31.892 31.700 -0.171 0.000 0.771 109 N N -1.446 117.217 118.700 -0.061 0.000 2.467 109 N HA -0.001 4.740 4.740 0.000 0.000 0.184 109 N C 0.003 175.644 175.510 0.219 0.000 1.106 109 N CA 0.376 53.493 53.050 0.112 0.000 0.892 109 N CB -0.267 38.328 38.487 0.180 0.000 0.969 109 N HN 0.096 nan 8.380 nan 0.000 0.454 110 F N 2.313 122.220 119.950 -0.072 0.000 2.651 110 F HA 0.120 4.648 4.527 0.001 0.000 0.347 110 F C 1.309 177.107 175.800 -0.005 0.000 1.284 110 F CA -0.822 57.079 58.000 -0.166 0.000 1.175 110 F CB -1.314 37.590 39.000 -0.160 0.000 1.542 110 F HN -0.203 nan 8.300 nan 0.000 0.661 111 T N -0.370 114.336 114.554 0.255 0.000 2.937 111 T HA 0.393 4.743 4.350 0.000 0.000 0.283 111 T C -1.786 173.008 174.700 0.158 0.000 1.012 111 T CA -2.141 60.070 62.100 0.185 0.000 0.997 111 T CB 1.875 70.840 68.868 0.162 0.000 1.136 111 T HN -0.021 nan 8.240 nan 0.000 0.551 112 P HA -0.103 nan 4.420 nan 0.000 0.217 112 P C 0.918 178.264 177.300 0.077 0.000 1.148 112 P CA 1.181 64.330 63.100 0.082 0.000 0.828 112 P CB -0.095 31.644 31.700 0.066 0.000 0.783 113 D N -3.509 116.944 120.400 0.088 0.000 2.349 113 D HA -0.103 4.537 4.640 0.000 0.000 0.215 113 D C 0.728 177.073 176.300 0.075 0.000 1.016 113 D CA 0.088 54.126 54.000 0.063 0.000 0.870 113 D CB -1.373 39.454 40.800 0.045 0.000 0.917 113 D HN 0.228 nan 8.370 nan 0.000 0.524 114 H N 1.666 120.753 119.070 0.030 0.000 2.964 114 H HA 0.016 4.573 4.556 0.000 0.000 0.328 114 H C -1.468 173.835 175.328 -0.041 0.000 1.030 114 H CA -0.813 55.249 56.048 0.024 0.000 1.445 114 H CB 1.563 31.370 29.762 0.075 0.000 1.449 114 H HN -0.128 nan 8.280 nan 0.000 0.581 115 P HA -0.125 nan 4.420 nan 0.000 0.218 115 P C 1.357 178.610 177.300 -0.079 0.000 1.148 115 P CA 1.039 64.054 63.100 -0.142 0.000 0.822 115 P CB 0.340 31.919 31.700 -0.202 0.000 0.784 116 R N -0.962 119.565 120.500 0.046 0.000 2.153 116 R HA 0.077 4.417 4.340 0.000 0.000 0.218 116 R C 2.062 178.181 176.300 -0.303 0.000 1.072 116 R CA 0.635 56.551 56.100 -0.307 0.000 0.990 116 R CB -1.017 28.789 30.300 -0.823 0.000 0.889 116 R HN 0.260 nan 8.270 nan 0.000 0.452 117 I N 1.049 121.546 120.570 -0.122 0.000 2.333 117 I HA -0.167 4.003 4.170 0.000 0.000 0.246 117 I C 2.268 178.347 176.117 -0.064 0.000 1.106 117 I CA 1.016 62.256 61.300 -0.100 0.000 1.411 117 I CB -0.909 37.079 38.000 -0.019 0.000 1.082 117 I HN 0.081 nan 8.210 nan 0.000 0.420 118 Q N 0.882 120.659 119.800 -0.038 0.000 2.061 118 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 118 Q C 2.225 178.189 176.000 -0.060 0.000 0.984 118 Q CA 1.977 57.758 55.803 -0.038 0.000 0.846 118 Q CB -0.452 28.267 28.738 -0.032 0.000 0.902 118 Q HN 0.522 nan 8.270 nan 0.000 0.421 119 A N 0.521 123.285 122.820 -0.093 0.000 2.239 119 A HA -0.056 4.265 4.320 0.000 0.000 0.209 119 A C 0.485 178.001 177.584 -0.113 0.000 1.171 119 A CA 0.302 52.278 52.037 -0.102 0.000 0.768 119 A CB -0.143 18.778 19.000 -0.131 0.000 0.790 119 A HN 0.371 nan 8.150 nan 0.000 0.478 120 K N 0.338 120.668 120.400 -0.116 0.000 3.077 120 K HA -0.127 4.193 4.320 0.000 0.000 0.264 120 K C -0.616 175.904 176.600 -0.134 0.000 1.008 120 K CA 0.942 57.168 56.287 -0.101 0.000 0.740 120 K CB -2.478 29.988 32.500 -0.058 0.000 1.273 120 K HN 0.553 nan 8.250 nan 0.000 0.477 121 T N 2.399 116.808 114.554 -0.241 0.000 2.888 121 T HA 0.167 4.517 4.350 0.000 0.000 0.301 121 T C -2.065 172.547 174.700 -0.147 0.000 1.001 121 T CA -0.936 60.975 62.100 -0.315 0.000 1.147 121 T CB 0.680 69.138 68.868 -0.683 0.000 0.931 121 T HN 0.035 nan 8.240 nan 0.000 0.541 122 P HA 0.032 nan 4.420 nan 0.000 0.266 122 P C 1.047 178.388 177.300 0.068 0.000 1.193 122 P CA 0.649 63.765 63.100 0.027 0.000 0.770 122 P CB 0.162 31.924 31.700 0.103 0.000 0.836 123 T N -1.621 112.951 114.554 0.029 0.000 7.013 123 T HA -0.263 4.087 4.350 0.000 0.000 0.288 123 T C 0.067 174.670 174.700 -0.161 0.000 2.146 123 T CA 1.091 63.174 62.100 -0.028 0.000 3.498 123 T CB -2.894 65.988 68.868 0.023 0.000 1.517 123 T HN 0.625 nan 8.240 nan 0.000 1.113 124 H N 2.161 121.128 119.070 -0.171 0.000 2.517 124 H HA 0.825 5.381 4.556 0.000 0.000 0.317 124 H C 0.299 175.499 175.328 -0.214 0.000 1.080 124 H CA -0.216 55.602 56.048 -0.385 0.000 1.301 124 H CB 1.093 30.412 29.762 -0.738 0.000 1.425 124 H HN 0.630 nan 8.280 nan 0.000 0.471 125 E N 1.265 121.485 120.200 0.032 0.000 2.408 125 E HA 0.390 4.740 4.350 0.000 0.000 0.275 125 E C -1.000 175.679 176.600 0.131 0.000 0.935 125 E CA -1.059 55.374 56.400 0.055 0.000 0.775 125 E CB 2.711 32.438 29.700 0.045 0.000 1.277 125 E HN 0.191 nan 8.360 nan 0.000 0.455 126 V N 2.599 122.565 119.914 0.086 0.000 2.498 126 V HA 0.135 4.255 4.120 0.000 0.000 0.279 126 V C 0.168 176.294 176.094 0.054 0.000 1.048 126 V CA -0.804 61.562 62.300 0.110 0.000 0.967 126 V CB 0.759 32.637 31.823 0.091 0.000 0.988 126 V HN 0.566 nan 8.190 nan 0.000 0.473 127 N N 2.505 121.229 118.700 0.040 0.000 2.416 127 N HA 0.223 4.963 4.740 0.000 0.000 0.246 127 N C -0.244 175.144 175.510 -0.203 0.000 1.260 127 N CA -0.106 52.851 53.050 -0.155 0.000 0.897 127 N CB 1.477 39.819 38.487 -0.242 0.000 1.110 127 N HN 0.631 nan 8.380 nan 0.000 0.439 128 V N -1.230 118.480 119.914 -0.340 0.000 2.547 128 V HA 0.743 4.863 4.120 0.000 0.000 0.299 128 V C -0.897 175.009 176.094 -0.313 0.000 1.040 128 V CA -0.881 61.310 62.300 -0.182 0.000 0.913 128 V CB 0.978 32.776 31.823 -0.042 0.000 0.992 128 V HN 0.570 nan 8.190 nan 0.000 0.449 129 W N 2.567 124.003 121.300 0.227 0.000 2.950 129 W HA 0.727 5.389 4.660 0.002 0.000 0.340 129 W C -2.158 174.449 176.519 0.146 0.000 1.139 129 W CA -1.725 55.755 57.345 0.224 0.000 1.188 129 W CB 1.582 31.125 29.460 0.138 0.000 1.426 129 W HN 0.513 nan 8.180 nan 0.000 0.531 130 P HA -0.023 nan 4.420 nan 0.000 0.272 130 P C -0.581 176.861 177.300 0.237 0.000 1.254 130 P CA -0.037 63.173 63.100 0.184 0.000 0.795 130 P CB 0.716 32.368 31.700 -0.081 0.000 1.022 131 D N -0.776 119.753 120.400 0.214 0.000 2.389 131 D HA -0.019 4.621 4.640 0.000 0.000 0.247 131 D C 1.170 177.587 176.300 0.194 0.000 1.128 131 D CA -0.106 54.003 54.000 0.182 0.000 0.884 131 D CB 0.698 41.583 40.800 0.141 0.000 1.194 131 D HN 0.299 nan 8.370 nan 0.000 0.441 132 E N 1.773 122.056 120.200 0.139 0.000 2.110 132 E HA -0.206 4.144 4.350 0.000 0.000 0.193 132 E C 1.684 178.343 176.600 0.098 0.000 0.988 132 E CA 2.256 58.725 56.400 0.115 0.000 0.804 132 E CB -0.358 29.379 29.700 0.061 0.000 0.745 132 E HN 0.655 nan 8.360 nan 0.000 0.458 133 T N -1.541 113.057 114.554 0.074 0.000 2.951 133 T HA -0.048 4.302 4.350 0.000 0.000 0.268 133 T C 1.516 176.229 174.700 0.022 0.000 1.073 133 T CA 0.842 62.967 62.100 0.040 0.000 1.134 133 T CB -0.124 68.761 68.868 0.029 0.000 0.884 133 T HN 0.041 nan 8.240 nan 0.000 0.479 134 K N 0.622 121.050 120.400 0.046 0.000 2.305 134 K HA 0.062 4.382 4.320 0.000 0.000 0.199 134 K C 0.132 176.576 176.600 -0.260 0.000 1.047 134 K CA 0.763 57.009 56.287 -0.069 0.000 0.976 134 K CB -0.000 32.494 32.500 -0.009 0.000 0.765 134 K HN 0.579 nan 8.250 nan 0.000 0.474 135 H N 0.520 119.614 119.070 0.040 0.000 2.511 135 H HA 0.188 4.744 4.556 0.000 0.000 0.228 135 H C -2.591 172.799 175.328 0.103 0.000 1.424 135 H CA -1.686 54.401 56.048 0.065 0.000 1.321 135 H CB 0.690 30.502 29.762 0.084 0.000 1.720 135 H HN -0.019 nan 8.280 nan 0.000 0.512 136 P HA 0.068 nan 4.420 nan 0.000 0.267 136 P C 1.213 178.574 177.300 0.103 0.000 1.205 136 P CA 1.129 64.280 63.100 0.084 0.000 0.765 136 P CB 1.110 32.831 31.700 0.035 0.000 0.828 137 G N 2.880 111.726 108.800 0.078 0.000 2.205 137 G HA2 -0.384 3.576 3.960 0.000 0.000 0.261 137 G HA3 -0.384 3.576 3.960 0.000 0.000 0.261 137 G C 0.585 175.535 174.900 0.083 0.000 0.980 137 G CA 0.285 45.423 45.100 0.062 0.000 0.632 137 G HN 0.493 nan 8.290 nan 0.000 0.533 138 F N 1.261 121.206 119.950 -0.008 0.000 2.128 138 F HA 0.063 4.589 4.527 -0.001 0.000 0.295 138 F C 2.644 178.340 175.800 -0.173 0.000 1.100 138 F CA 2.521 60.509 58.000 -0.021 0.000 1.260 138 F CB -0.359 38.656 39.000 0.024 0.000 1.009 138 F HN 0.340 nan 8.300 nan 0.000 0.476 139 Q N 0.140 119.637 119.800 -0.506 0.000 2.096 139 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 139 Q C 1.734 177.204 176.000 -0.883 0.000 0.982 139 Q CA 2.212 57.319 55.803 -1.160 0.000 0.850 139 Q CB -0.291 27.757 28.738 -1.149 0.000 0.901 139 Q HN 0.390 nan 8.270 nan 0.000 0.422 140 D N -0.170 119.951 120.400 -0.467 0.000 2.144 140 D HA -0.140 4.500 4.640 0.000 0.000 0.200 140 D C 1.573 177.735 176.300 -0.231 0.000 0.978 140 D CA 0.798 54.622 54.000 -0.292 0.000 0.833 140 D CB -0.390 40.320 40.800 -0.150 0.000 0.961 140 D HN 0.285 nan 8.370 nan 0.000 0.470 141 F N 1.966 121.749 119.950 -0.278 0.000 2.069 141 F HA -0.180 4.347 4.527 -0.001 0.000 0.298 141 F C 2.235 177.902 175.800 -0.221 0.000 1.113 141 F CA 1.808 59.690 58.000 -0.197 0.000 1.214 141 F CB -0.277 38.631 39.000 -0.153 0.000 0.978 141 F HN -0.056 nan 8.300 nan 0.000 0.474 142 A N -0.123 122.402 122.820 -0.491 0.000 1.930 142 A HA -0.167 4.153 4.320 0.000 0.000 0.217 142 A C 2.131 179.547 177.584 -0.281 0.000 1.175 142 A CA 1.775 53.532 52.037 -0.468 0.000 0.627 142 A CB -0.840 17.644 19.000 -0.860 0.000 0.815 142 A HN 0.582 nan 8.150 nan 0.000 0.443 143 E N -1.071 118.896 120.200 -0.387 0.000 2.106 143 E HA -0.220 4.131 4.350 0.000 0.000 0.192 143 E C 2.240 178.761 176.600 -0.131 0.000 0.984 143 E CA 1.203 57.472 56.400 -0.219 0.000 0.806 143 E CB -0.110 29.440 29.700 -0.249 0.000 0.750 143 E HN 0.632 nan 8.360 nan 0.000 0.458 144 Q N 0.305 120.019 119.800 -0.142 0.000 2.096 144 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 144 Q C 1.823 177.752 176.000 -0.119 0.000 0.982 144 Q CA 1.531 57.294 55.803 -0.065 0.000 0.850 144 Q CB -0.478 28.187 28.738 -0.122 0.000 0.901 144 Q HN 0.390 nan 8.270 nan 0.000 0.422 145 Y N -0.467 119.593 120.300 -0.400 0.000 2.224 145 Y HA -0.259 4.290 4.550 -0.000 0.000 0.289 145 Y C 1.975 177.749 175.900 -0.210 0.000 1.146 145 Y CA 1.831 59.720 58.100 -0.352 0.000 1.182 145 Y CB -0.724 37.464 38.460 -0.452 0.000 0.983 145 Y HN 0.318 nan 8.280 nan 0.000 0.524 146 Y N -0.893 119.148 120.300 -0.431 0.000 2.114 146 Y HA -0.344 4.205 4.550 -0.001 0.000 0.282 146 Y C 1.899 177.383 175.900 -0.693 0.000 1.165 146 Y CA 2.269 59.987 58.100 -0.637 0.000 1.148 146 Y CB -0.701 37.419 38.460 -0.565 0.000 0.972 146 Y HN 0.209 nan 8.280 nan 0.000 0.504 147 W N 0.283 121.581 121.300 -0.003 0.000 2.436 147 W HA -0.134 4.525 4.660 -0.002 0.000 0.284 147 W C 2.064 178.517 176.519 -0.109 0.000 1.225 147 W CA 0.505 57.824 57.345 -0.043 0.000 1.271 147 W CB -0.245 29.177 29.460 -0.065 0.000 1.114 147 W HN 0.053 nan 8.180 nan 0.000 0.559 148 D N 0.060 120.440 120.400 -0.033 0.000 2.084 148 D HA -0.197 4.443 4.640 0.000 0.000 0.194 148 D C 2.242 178.388 176.300 -0.256 0.000 0.990 148 D CA 1.435 55.376 54.000 -0.099 0.000 0.826 148 D CB -1.018 39.721 40.800 -0.101 0.000 0.971 148 D HN -0.021 nan 8.370 nan 0.000 0.453 149 V N 0.231 119.732 119.914 -0.689 0.000 2.626 149 V HA -0.170 3.950 4.120 0.000 0.000 0.252 149 V C 1.942 177.615 176.094 -0.702 0.000 1.067 149 V CA 1.099 62.868 62.300 -0.886 0.000 1.081 149 V CB -0.459 30.503 31.823 -1.435 0.000 0.686 149 V HN 0.121 nan 8.190 nan 0.000 0.468 150 F N 1.474 121.029 119.950 -0.659 0.000 2.102 150 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 150 F C 2.159 178.038 175.800 0.132 0.000 1.105 150 F CA 2.055 60.001 58.000 -0.092 0.000 1.239 150 F CB -0.802 38.257 39.000 0.097 0.000 0.991 150 F HN 0.208 nan 8.300 nan 0.000 0.474 151 G N 0.808 109.819 108.800 0.351 0.000 2.446 151 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 151 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 151 G C 1.550 176.602 174.900 0.254 0.000 1.168 151 G CA 1.076 46.371 45.100 0.325 0.000 0.771 151 G HN 0.453 nan 8.290 nan 0.000 0.551 152 L N 1.197 122.517 121.223 0.161 0.000 2.083 152 L HA -0.008 4.332 4.340 0.000 0.000 0.209 152 L C 2.775 179.633 176.870 -0.020 0.000 1.083 152 L CA 2.575 57.500 54.840 0.141 0.000 0.752 152 L CB -0.680 41.362 42.059 -0.027 0.000 0.899 152 L HN 0.170 nan 8.230 nan 0.000 0.433 153 S N -0.777 114.893 115.700 -0.049 0.000 2.383 153 S HA -0.114 4.356 4.470 0.000 0.000 0.227 153 S C 1.929 176.470 174.600 -0.098 0.000 1.026 153 S CA 1.207 59.363 58.200 -0.074 0.000 0.981 153 S CB -0.332 62.863 63.200 -0.009 0.000 0.818 153 S HN 0.591 nan 8.310 nan 0.000 0.472 154 S N 2.176 117.870 115.700 -0.010 0.000 2.356 154 S HA -0.045 4.426 4.470 0.000 0.000 0.223 154 S C 2.344 176.940 174.600 -0.007 0.000 1.032 154 S CA 0.989 59.215 58.200 0.042 0.000 1.005 154 S CB -0.626 62.631 63.200 0.094 0.000 0.867 154 S HN 0.616 nan 8.310 nan 0.000 0.449 155 A N 1.863 124.620 122.820 -0.105 0.000 1.865 155 A HA -0.073 4.248 4.320 0.000 0.000 0.217 155 A C 2.158 179.654 177.584 -0.148 0.000 1.191 155 A CA 1.411 53.276 52.037 -0.287 0.000 0.623 155 A CB -0.947 17.510 19.000 -0.906 0.000 0.826 155 A HN 0.450 nan 8.150 nan 0.000 0.444 156 L N -0.695 120.479 121.223 -0.082 0.000 2.079 156 L HA -0.202 4.138 4.340 0.000 0.000 0.210 156 L C 2.545 179.527 176.870 0.186 0.000 1.081 156 L CA 1.072 55.953 54.840 0.068 0.000 0.752 156 L CB -0.596 41.544 42.059 0.134 0.000 0.896 156 L HN 0.376 nan 8.230 nan 0.000 0.433 157 L N -0.396 120.892 121.223 0.107 0.000 2.131 157 L HA -0.212 4.128 4.340 0.000 0.000 0.210 157 L C 2.619 179.689 176.870 0.333 0.000 1.092 157 L CA 1.283 56.236 54.840 0.189 0.000 0.759 157 L CB -0.411 41.678 42.059 0.050 0.000 0.903 157 L HN 0.243 nan 8.230 nan 0.000 0.435 158 K N -0.087 120.431 120.400 0.196 0.000 2.057 158 K HA -0.114 4.206 4.320 0.000 0.000 0.207 158 K C 2.159 178.851 176.600 0.153 0.000 1.049 158 K CA 1.252 57.638 56.287 0.166 0.000 0.931 158 K CB -0.465 32.078 32.500 0.072 0.000 0.714 158 K HN 0.383 nan 8.250 nan 0.000 0.440 159 G N 0.414 109.275 108.800 0.101 0.000 2.446 159 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 159 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 159 G C 1.237 176.192 174.900 0.092 0.000 1.168 159 G CA 0.863 45.983 45.100 0.033 0.000 0.771 159 G HN 0.243 nan 8.290 nan 0.000 0.551 160 Y N 1.267 121.682 120.300 0.192 0.000 2.224 160 Y HA 0.022 4.572 4.550 0.000 0.000 0.289 160 Y C 3.165 179.350 175.900 0.476 0.000 1.146 160 Y CA 0.934 59.232 58.100 0.331 0.000 1.182 160 Y CB -0.202 38.421 38.460 0.271 0.000 0.983 160 Y HN 0.277 nan 8.280 nan 0.000 0.524 161 A N 0.191 123.387 122.820 0.627 0.000 1.858 161 A HA -0.173 4.147 4.320 0.000 0.000 0.216 161 A C 2.204 179.860 177.584 0.121 0.000 1.190 161 A CA 1.668 53.903 52.037 0.329 0.000 0.617 161 A CB -1.120 18.030 19.000 0.249 0.000 0.827 161 A HN 0.465 nan 8.150 nan 0.000 0.443 162 L N -0.758 120.538 121.223 0.123 0.000 2.079 162 L HA -0.215 4.126 4.340 0.000 0.000 0.210 162 L C 3.024 179.937 176.870 0.072 0.000 1.081 162 L CA 1.076 55.949 54.840 0.055 0.000 0.752 162 L CB -0.564 41.519 42.059 0.040 0.000 0.896 162 L HN 0.451 nan 8.230 nan 0.000 0.433 163 A N -0.270 122.636 122.820 0.143 0.000 2.015 163 A HA -0.077 4.244 4.320 0.000 0.000 0.219 163 A C 2.043 179.769 177.584 0.237 0.000 1.163 163 A CA 1.168 53.321 52.037 0.193 0.000 0.646 163 A CB -0.434 18.714 19.000 0.246 0.000 0.806 163 A HN 0.418 nan 8.150 nan 0.000 0.448 164 L N -1.314 120.023 121.223 0.190 0.000 2.628 164 L HA 0.274 4.614 4.340 0.000 0.000 0.229 164 L C 1.456 178.289 176.870 -0.062 0.000 1.137 164 L CA 0.500 55.399 54.840 0.099 0.000 0.909 164 L CB 0.137 42.299 42.059 0.173 0.000 1.137 164 L HN 0.535 nan 8.230 nan 0.000 0.470 165 G N -0.327 108.426 108.800 -0.078 0.000 2.132 165 G HA2 -0.206 3.754 3.960 0.000 0.000 0.234 165 G HA3 -0.206 3.754 3.960 0.000 0.000 0.234 165 G C 0.201 174.955 174.900 -0.243 0.000 0.989 165 G CA -0.151 44.863 45.100 -0.142 0.000 0.676 165 G HN 0.170 nan 8.290 nan 0.000 0.522 166 K N 0.557 120.779 120.400 -0.298 0.000 2.211 166 K HA 0.562 4.882 4.320 0.000 0.000 0.237 166 K C 0.653 177.151 176.600 -0.171 0.000 1.002 166 K CA -0.512 55.543 56.287 -0.386 0.000 0.885 166 K CB 1.164 33.184 32.500 -0.800 0.000 1.136 166 K HN 0.562 nan 8.250 nan 0.000 0.448 167 E N -0.061 120.076 120.200 -0.105 0.000 2.408 167 E HA -0.040 4.310 4.350 0.000 0.000 0.259 167 E C 0.744 177.365 176.600 0.035 0.000 1.110 167 E CA 0.094 56.485 56.400 -0.016 0.000 0.929 167 E CB 0.441 30.148 29.700 0.011 0.000 0.971 167 E HN 0.604 nan 8.360 nan 0.000 0.438 168 E N 2.160 122.392 120.200 0.052 0.000 2.204 168 E HA -0.248 4.102 4.350 0.000 0.000 0.194 168 E C 0.593 177.270 176.600 0.129 0.000 0.989 168 E CA 1.429 57.882 56.400 0.087 0.000 0.824 168 E CB -0.354 29.386 29.700 0.066 0.000 0.756 168 E HN 0.642 nan 8.360 nan 0.000 0.477 169 N N -0.321 118.446 118.700 0.113 0.000 2.434 169 N HA 0.050 4.791 4.740 0.000 0.000 0.196 169 N C 0.598 176.190 175.510 0.137 0.000 1.183 169 N CA -0.128 52.996 53.050 0.122 0.000 0.849 169 N CB -0.101 38.432 38.487 0.077 0.000 0.992 169 N HN 0.137 nan 8.380 nan 0.000 0.460 170 F N 0.423 120.343 119.950 -0.052 0.000 2.095 170 F HA -0.181 4.346 4.527 0.000 0.000 0.298 170 F C 1.209 176.966 175.800 -0.071 0.000 1.104 170 F CA 1.692 59.590 58.000 -0.170 0.000 1.232 170 F CB -0.070 38.673 39.000 -0.428 0.000 0.987 170 F HN 0.032 nan 8.300 nan 0.000 0.475 171 F N -0.647 119.466 119.950 0.271 0.000 2.220 171 F HA 0.129 4.657 4.527 0.000 0.000 0.290 171 F C 2.515 178.426 175.800 0.184 0.000 1.080 171 F CA 0.563 58.677 58.000 0.190 0.000 1.318 171 F CB -1.074 38.029 39.000 0.173 0.000 1.063 171 F HN -0.056 nan 8.300 nan 0.000 0.498 172 A N 1.307 124.340 122.820 0.355 0.000 2.024 172 A HA -0.219 4.101 4.320 0.000 0.000 0.220 172 A C 2.207 179.925 177.584 0.224 0.000 1.164 172 A CA 1.723 53.934 52.037 0.291 0.000 0.643 172 A CB -0.899 18.239 19.000 0.230 0.000 0.806 172 A HN 0.492 nan 8.150 nan 0.000 0.451 173 R N -1.127 119.434 120.500 0.103 0.000 2.189 173 R HA -0.121 4.220 4.340 0.000 0.000 0.223 173 R C 0.963 177.183 176.300 -0.134 0.000 1.092 173 R CA 1.794 57.865 56.100 -0.048 0.000 0.989 173 R CB -0.665 29.532 30.300 -0.172 0.000 0.876 173 R HN 0.629 nan 8.270 nan 0.000 0.457 174 H N -0.916 118.234 119.070 0.134 0.000 2.551 174 H HA 0.191 4.747 4.556 0.000 0.000 0.271 174 H C -0.789 174.681 175.328 0.237 0.000 0.984 174 H CA 0.048 56.181 56.048 0.143 0.000 1.164 174 H CB 0.290 30.109 29.762 0.096 0.000 1.437 174 H HN 0.137 nan 8.280 nan 0.000 0.550 175 F N 2.300 122.347 119.950 0.162 0.000 2.359 175 F HA 0.361 4.888 4.527 -0.000 0.000 0.370 175 F C -1.064 174.937 175.800 0.336 0.000 1.077 175 F CA -1.094 57.001 58.000 0.158 0.000 1.136 175 F CB 0.277 39.286 39.000 0.014 0.000 1.387 175 F HN -0.250 nan 8.300 nan 0.000 0.468 176 K N 5.770 126.282 120.400 0.186 0.000 2.316 176 K HA 0.420 4.741 4.320 0.000 0.000 0.251 176 K C -2.171 174.501 176.600 0.119 0.000 0.934 176 K CA -2.555 53.851 56.287 0.198 0.000 0.802 176 K CB 1.590 34.178 32.500 0.148 0.000 1.171 176 K HN 0.157 nan 8.250 nan 0.000 0.426 177 P HA -0.153 nan 4.420 nan 0.000 0.216 177 P C 0.248 177.580 177.300 0.054 0.000 1.150 177 P CA 1.319 64.299 63.100 -0.201 0.000 0.843 177 P CB 0.399 31.785 31.700 -0.522 0.000 0.787 178 D N -1.347 119.104 120.400 0.084 0.000 2.317 178 D HA -0.092 4.548 4.640 0.000 0.000 0.211 178 D C 0.899 177.439 176.300 0.400 0.000 0.966 178 D CA 1.179 55.301 54.000 0.203 0.000 0.876 178 D CB -0.177 40.710 40.800 0.144 0.000 0.927 178 D HN 0.365 nan 8.370 nan 0.000 0.519 179 D N -2.067 118.540 120.400 0.345 0.000 2.497 179 D HA -0.045 4.595 4.640 0.000 0.000 0.256 179 D C 0.371 176.939 176.300 0.448 0.000 1.273 179 D CA -0.172 54.129 54.000 0.501 0.000 0.812 179 D CB -0.747 40.315 40.800 0.436 0.000 1.190 179 D HN -0.168 nan 8.370 nan 0.000 0.524 180 T N 0.941 115.667 114.554 0.288 0.000 2.934 180 T HA 0.087 4.437 4.350 0.000 0.000 0.306 180 T C 1.162 176.014 174.700 0.254 0.000 1.042 180 T CA -0.075 62.187 62.100 0.270 0.000 1.145 180 T CB 0.258 69.274 68.868 0.247 0.000 0.982 180 T HN 0.170 nan 8.240 nan 0.000 0.544 181 L N 3.945 125.314 121.223 0.243 0.000 2.645 181 L HA 0.281 4.621 4.340 0.000 0.000 0.235 181 L C 1.696 178.639 176.870 0.121 0.000 1.150 181 L CA -0.436 54.529 54.840 0.207 0.000 0.911 181 L CB -0.855 41.319 42.059 0.192 0.000 1.077 181 L HN 0.753 nan 8.230 nan 0.000 0.438 182 A N 0.362 123.242 122.820 0.100 0.000 2.520 182 A HA 0.343 4.663 4.320 0.000 0.000 0.235 182 A C 0.558 178.114 177.584 -0.048 0.000 1.065 182 A CA 0.333 52.302 52.037 -0.112 0.000 0.764 182 A CB 0.182 19.016 19.000 -0.276 0.000 1.002 182 A HN 0.363 nan 8.150 nan 0.000 0.502 183 S N -0.025 115.567 115.700 -0.180 0.000 2.595 183 S HA 0.705 5.175 4.470 0.000 0.000 0.281 183 S C -0.885 173.669 174.600 -0.076 0.000 1.117 183 S CA -0.726 57.454 58.200 -0.034 0.000 0.873 183 S CB 1.458 64.674 63.200 0.026 0.000 1.108 183 S HN 0.906 nan 8.310 nan 0.000 0.477 184 V N 1.606 121.417 119.914 -0.171 0.000 2.483 184 V HA 0.635 4.756 4.120 0.000 0.000 0.295 184 V C -0.716 175.258 176.094 -0.200 0.000 1.035 184 V CA -0.615 61.560 62.300 -0.208 0.000 0.896 184 V CB 1.529 33.004 31.823 -0.580 0.000 0.986 184 V HN 0.829 nan 8.190 nan 0.000 0.447 185 V N 5.940 125.834 119.914 -0.033 0.000 2.444 185 V HA 0.437 4.557 4.120 0.000 0.000 0.294 185 V C -0.281 175.878 176.094 0.109 0.000 1.022 185 V CA -0.517 61.782 62.300 -0.002 0.000 0.850 185 V CB 1.713 33.528 31.823 -0.013 0.000 0.992 185 V HN 0.655 nan 8.190 nan 0.000 0.426 186 L N 6.278 127.633 121.223 0.220 0.000 2.315 186 L HA 0.525 4.865 4.340 0.000 0.000 0.278 186 L C -0.412 176.686 176.870 0.380 0.000 1.088 186 L CA -0.014 55.029 54.840 0.337 0.000 0.899 186 L CB 0.274 42.575 42.059 0.404 0.000 1.277 186 L HN 0.500 nan 8.230 nan 0.000 0.431 187 I N 3.369 124.086 120.570 0.245 0.000 2.331 187 I HA 0.342 4.512 4.170 0.000 0.000 0.292 187 I C 0.380 176.506 176.117 0.016 0.000 0.998 187 I CA -0.393 60.926 61.300 0.032 0.000 1.267 187 I CB 1.463 39.426 38.000 -0.062 0.000 1.386 187 I HN 0.562 nan 8.210 nan 0.000 0.476 188 R N 6.433 126.744 120.500 -0.315 0.000 2.255 188 R HA 0.361 4.701 4.340 0.000 0.000 0.326 188 R C -1.744 174.394 176.300 -0.270 0.000 0.986 188 R CA -0.484 55.393 56.100 -0.373 0.000 0.847 188 R CB 0.795 30.637 30.300 -0.764 0.000 1.111 188 R HN 0.480 nan 8.270 nan 0.000 0.452 189 Y N 6.191 126.487 120.300 -0.008 0.000 2.342 189 Y HA 0.334 4.883 4.550 -0.000 0.000 0.338 189 Y C -1.765 174.176 175.900 0.069 0.000 0.965 189 Y CA -2.014 56.117 58.100 0.052 0.000 1.159 189 Y CB 1.699 40.207 38.460 0.080 0.000 1.157 189 Y HN 0.504 nan 8.280 nan 0.000 0.486 190 P HA 0.044 nan 4.420 nan 0.000 0.284 190 P C -1.273 176.178 177.300 0.252 0.000 1.258 190 P CA -0.432 62.762 63.100 0.156 0.000 0.824 190 P CB 1.331 33.055 31.700 0.040 0.000 1.038 191 Y N 3.212 123.581 120.300 0.115 0.000 2.377 191 Y HA 0.409 4.960 4.550 0.001 0.000 0.330 191 Y C -0.861 175.101 175.900 0.103 0.000 1.108 191 Y CA 0.136 58.319 58.100 0.137 0.000 1.308 191 Y CB 0.239 38.748 38.460 0.081 0.000 1.216 191 Y HN 0.186 nan 8.280 nan 0.000 0.518 192 L N 6.286 127.204 121.223 -0.509 0.000 2.410 192 L HA 0.366 4.706 4.340 0.000 0.000 0.270 192 L C -1.508 175.058 176.870 -0.506 0.000 0.983 192 L CA -0.890 53.670 54.840 -0.467 0.000 0.822 192 L CB 2.107 43.865 42.059 -0.503 0.000 1.285 192 L HN 0.588 nan 8.230 nan 0.000 0.409 193 D N 4.018 124.211 120.400 -0.344 0.000 2.476 193 D HA 0.461 5.101 4.640 0.000 0.000 0.251 193 D C -2.188 174.080 176.300 -0.052 0.000 1.291 193 D CA -0.858 53.047 54.000 -0.159 0.000 0.939 193 D CB 1.632 42.386 40.800 -0.077 0.000 1.221 193 D HN 0.245 nan 8.370 nan 0.000 0.567 194 P HA 0.232 nan 4.420 nan 0.000 0.277 194 P C -1.106 176.197 177.300 0.006 0.000 1.240 194 P CA -0.430 62.676 63.100 0.011 0.000 0.798 194 P CB 0.611 32.324 31.700 0.021 0.000 0.979 195 Y N 2.921 123.210 120.300 -0.019 0.000 2.350 195 Y HA 0.244 4.794 4.550 -0.000 0.000 0.340 195 Y C -1.673 174.208 175.900 -0.031 0.000 1.006 195 Y CA -1.985 56.125 58.100 0.017 0.000 1.166 195 Y CB 0.890 39.457 38.460 0.177 0.000 1.168 195 Y HN 0.285 nan 8.280 nan 0.000 0.502 196 P HA 0.001 nan 4.420 nan 0.000 0.270 196 P C 0.065 177.407 177.300 0.071 0.000 1.242 196 P CA 0.139 63.253 63.100 0.023 0.000 0.768 196 P CB 1.209 32.876 31.700 -0.054 0.000 0.820 197 E N 3.043 123.237 120.200 -0.010 0.000 2.130 197 E HA -0.215 4.136 4.350 0.000 0.000 0.196 197 E C 1.820 178.385 176.600 -0.058 0.000 0.998 197 E CA 1.830 58.181 56.400 -0.081 0.000 0.806 197 E CB -0.372 29.276 29.700 -0.086 0.000 0.738 197 E HN 0.610 nan 8.360 nan 0.000 0.459 198 A N 0.978 123.785 122.820 -0.021 0.000 2.067 198 A HA 0.004 4.325 4.320 0.000 0.000 0.219 198 A C 2.184 179.778 177.584 0.016 0.000 1.158 198 A CA 1.377 53.409 52.037 -0.009 0.000 0.661 198 A CB -0.194 18.805 19.000 -0.001 0.000 0.801 198 A HN 0.219 nan 8.150 nan 0.000 0.452 199 A N -0.808 122.041 122.820 0.049 0.000 2.278 199 A HA 0.461 4.782 4.320 0.000 0.000 0.212 199 A C 0.563 178.227 177.584 0.134 0.000 1.213 199 A CA 0.031 52.142 52.037 0.123 0.000 0.840 199 A CB -0.308 18.796 19.000 0.173 0.000 0.866 199 A HN 0.414 nan 8.150 nan 0.000 0.489 200 I N 0.419 120.974 120.570 -0.025 0.000 2.406 200 I HA 0.289 4.460 4.170 0.000 0.000 0.290 200 I C -0.546 175.514 176.117 -0.095 0.000 0.999 200 I CA -0.698 60.503 61.300 -0.165 0.000 1.124 200 I CB 1.982 39.659 38.000 -0.539 0.000 1.289 200 I HN 0.018 nan 8.210 nan 0.000 0.441 201 K N 3.406 123.785 120.400 -0.035 0.000 2.095 201 K HA 0.625 4.946 4.320 0.000 0.000 0.252 201 K C -0.590 175.987 176.600 -0.038 0.000 0.977 201 K CA -0.569 55.699 56.287 -0.031 0.000 0.900 201 K CB 1.414 33.904 32.500 -0.016 0.000 1.060 201 K HN 0.408 nan 8.250 nan 0.000 0.449 202 T N 1.152 115.686 114.554 -0.034 0.000 2.809 202 T HA 0.499 4.850 4.350 0.000 0.000 0.284 202 T C -0.482 174.211 174.700 -0.011 0.000 0.992 202 T CA -0.777 61.306 62.100 -0.029 0.000 0.957 202 T CB 1.446 70.291 68.868 -0.037 0.000 0.942 202 T HN 0.662 nan 8.240 nan 0.000 0.439 203 A N 2.234 125.047 122.820 -0.012 0.000 2.386 203 A HA 0.666 4.986 4.320 0.000 0.000 0.246 203 A C 1.778 179.363 177.584 0.003 0.000 1.089 203 A CA 0.065 52.099 52.037 -0.006 0.000 0.790 203 A CB -0.221 18.743 19.000 -0.060 0.000 1.042 203 A HN 1.041 nan 8.150 nan 0.000 0.497 204 A N 0.327 123.159 122.820 0.021 0.000 2.024 204 A HA -0.141 4.179 4.320 0.000 0.000 0.220 204 A C 1.351 178.942 177.584 0.010 0.000 1.164 204 A CA 2.108 54.157 52.037 0.020 0.000 0.643 204 A CB -0.603 18.415 19.000 0.030 0.000 0.806 204 A HN 0.913 nan 8.150 nan 0.000 0.451 205 D N -2.709 117.693 120.400 0.004 0.000 2.328 205 D HA 0.305 4.945 4.640 0.000 0.000 0.221 205 D C 1.113 177.413 176.300 -0.000 0.000 1.072 205 D CA 0.885 54.889 54.000 0.007 0.000 0.850 205 D CB -0.413 40.399 40.800 0.020 0.000 0.922 205 D HN 0.726 nan 8.370 nan 0.000 0.516 206 G N -0.476 108.321 108.800 -0.006 0.000 2.195 206 G HA2 -0.260 3.701 3.960 0.000 0.000 0.246 206 G HA3 -0.260 3.701 3.960 0.000 0.000 0.246 206 G C 0.413 175.310 174.900 -0.006 0.000 0.984 206 G CA 0.213 45.309 45.100 -0.006 0.000 0.633 206 G HN 0.445 nan 8.290 nan 0.000 0.525 207 T N 2.323 116.869 114.554 -0.015 0.000 2.888 207 T HA 0.397 4.748 4.350 0.000 0.000 0.301 207 T C 0.580 175.283 174.700 0.005 0.000 1.001 207 T CA 0.303 62.398 62.100 -0.009 0.000 1.147 207 T CB 0.996 69.834 68.868 -0.049 0.000 0.931 207 T HN 0.373 nan 8.240 nan 0.000 0.541 208 K N 3.330 123.759 120.400 0.048 0.000 2.339 208 K HA 0.418 4.738 4.320 0.000 0.000 0.286 208 K C -0.347 176.330 176.600 0.129 0.000 1.050 208 K CA -0.227 56.100 56.287 0.067 0.000 0.956 208 K CB 0.543 33.110 32.500 0.112 0.000 0.990 208 K HN 0.452 nan 8.250 nan 0.000 0.475 209 L N 1.129 122.410 121.223 0.097 0.000 2.341 209 L HA 0.286 4.626 4.340 0.000 0.000 0.267 209 L C 0.788 177.771 176.870 0.189 0.000 1.009 209 L CA -0.589 54.327 54.840 0.127 0.000 0.819 209 L CB 2.096 44.197 42.059 0.069 0.000 1.323 209 L HN 0.606 nan 8.230 nan 0.000 0.425 210 S N 0.692 116.530 115.700 0.231 0.000 2.492 210 S HA 0.243 4.713 4.470 0.000 0.000 0.218 210 S C -0.396 174.439 174.600 0.390 0.000 1.016 210 S CA 0.305 58.697 58.200 0.319 0.000 0.916 210 S CB 0.258 63.636 63.200 0.296 0.000 0.791 210 S HN 0.439 nan 8.310 nan 0.000 0.513 211 F N 1.448 121.475 119.950 0.129 0.000 2.622 211 F HA 0.374 4.901 4.527 0.001 0.000 0.318 211 F C -0.578 175.273 175.800 0.085 0.000 1.135 211 F CA -0.765 57.295 58.000 0.100 0.000 1.015 211 F CB 1.077 40.153 39.000 0.128 0.000 1.275 211 F HN -0.220 nan 8.300 nan 0.000 0.457 212 E N 3.922 123.855 120.200 -0.445 0.000 2.385 212 E HA 0.057 4.408 4.350 0.000 0.000 0.254 212 E C -0.544 176.056 176.600 0.000 0.000 1.228 212 E CA -0.340 55.937 56.400 -0.205 0.000 0.956 212 E CB 0.573 30.079 29.700 -0.325 0.000 1.116 212 E HN 0.682 nan 8.360 nan 0.000 0.507 213 W N 2.865 124.180 121.300 0.025 0.000 2.293 213 W HA 0.059 4.720 4.660 0.000 0.000 0.342 213 W C -0.221 176.385 176.519 0.146 0.000 1.274 213 W CA 0.089 57.496 57.345 0.103 0.000 1.290 213 W CB -0.273 29.262 29.460 0.127 0.000 1.176 213 W HN 0.489 nan 8.180 nan 0.000 0.570 214 H N -0.297 118.860 119.070 0.145 0.000 2.950 214 H HA 0.433 4.989 4.556 0.000 0.000 0.307 214 H C -1.723 173.659 175.328 0.091 0.000 1.403 214 H CA -0.975 55.064 56.048 -0.015 0.000 1.145 214 H CB 0.730 30.445 29.762 -0.079 0.000 1.844 214 H HN 0.550 nan 8.280 nan 0.000 0.515 215 E N 0.486 120.749 120.200 0.105 0.000 2.212 215 E HA 0.244 4.594 4.350 0.000 0.000 0.270 215 E C -0.904 175.860 176.600 0.273 0.000 0.956 215 E CA -0.934 55.541 56.400 0.125 0.000 0.825 215 E CB 1.410 31.217 29.700 0.178 0.000 1.167 215 E HN 0.367 nan 8.360 nan 0.000 0.400 216 D N 0.825 121.425 120.400 0.333 0.000 2.341 216 D HA 0.092 4.732 4.640 0.000 0.000 0.245 216 D C -0.616 175.820 176.300 0.227 0.000 1.106 216 D CA -0.170 54.045 54.000 0.357 0.000 0.905 216 D CB 1.236 42.270 40.800 0.391 0.000 1.202 216 D HN -0.000 nan 8.370 nan 0.000 0.426 217 V N 2.564 122.532 119.914 0.090 0.000 2.299 217 V HA 0.382 4.502 4.120 0.000 0.000 0.255 217 V C 0.209 176.363 176.094 0.101 0.000 1.100 217 V CA 0.056 62.360 62.300 0.007 0.000 0.938 217 V CB -0.717 30.961 31.823 -0.242 0.000 1.139 217 V HN 0.709 nan 8.190 nan 0.000 0.490 218 S N 3.372 119.276 115.700 0.339 0.000 2.656 218 S HA 0.426 4.896 4.470 0.000 0.000 0.265 218 S C -0.236 174.537 174.600 0.289 0.000 1.110 218 S CA -0.559 57.841 58.200 0.333 0.000 0.821 218 S CB 1.614 64.964 63.200 0.251 0.000 1.099 218 S HN 0.270 nan 8.310 nan 0.000 0.471 219 L N 1.148 122.454 121.223 0.139 0.000 2.034 219 L HA 0.550 4.890 4.340 0.000 0.000 0.203 219 L C 0.601 177.354 176.870 -0.195 0.000 1.074 219 L CA 1.778 56.605 54.840 -0.022 0.000 0.748 219 L CB -0.563 41.373 42.059 -0.206 0.000 0.905 219 L HN 0.854 nan 8.230 nan 0.000 0.439 220 I N -4.685 115.726 120.570 -0.265 0.000 3.174 220 I HA 0.520 4.690 4.170 0.000 0.000 0.313 220 I C -0.941 175.089 176.117 -0.145 0.000 1.155 220 I CA -0.637 60.503 61.300 -0.266 0.000 0.977 220 I CB 2.050 39.793 38.000 -0.428 0.000 1.248 220 I HN -0.214 nan 8.210 nan 0.000 0.453 221 T N 2.487 116.975 114.554 -0.111 0.000 2.824 221 T HA 0.550 4.901 4.350 0.000 0.000 0.282 221 T C -0.670 173.969 174.700 -0.101 0.000 0.993 221 T CA -0.443 61.606 62.100 -0.085 0.000 0.967 221 T CB 1.906 70.786 68.868 0.020 0.000 0.960 221 T HN 0.425 nan 8.240 nan 0.000 0.441 222 V N 4.657 124.532 119.914 -0.064 0.000 2.284 222 V HA 0.444 4.564 4.120 0.000 0.000 0.274 222 V C -0.672 175.540 176.094 0.196 0.000 1.023 222 V CA -0.716 61.603 62.300 0.032 0.000 0.808 222 V CB 0.829 32.655 31.823 0.005 0.000 1.035 222 V HN 0.660 nan 8.190 nan 0.000 0.445 223 L N 5.660 127.026 121.223 0.240 0.000 2.305 223 L HA 0.604 4.945 4.340 0.000 0.000 0.284 223 L C -0.923 176.057 176.870 0.184 0.000 1.013 223 L CA -0.418 54.538 54.840 0.193 0.000 0.819 223 L CB 1.402 43.490 42.059 0.048 0.000 1.227 223 L HN 0.592 nan 8.230 nan 0.000 0.417 224 Y N 4.637 124.928 120.300 -0.015 0.000 2.323 224 Y HA 0.606 5.157 4.550 0.002 0.000 0.331 224 Y C -0.602 175.265 175.900 -0.055 0.000 1.092 224 Y CA -0.080 57.880 58.100 -0.234 0.000 1.150 224 Y CB 0.967 39.208 38.460 -0.365 0.000 1.200 224 Y HN 0.675 nan 8.280 nan 0.000 0.472 225 Q N 3.092 122.356 119.800 -0.893 0.000 2.451 225 Q HA 0.403 4.744 4.340 0.000 0.000 0.281 225 Q C -0.757 174.682 176.000 -0.935 0.000 1.099 225 Q CA -1.229 54.184 55.803 -0.649 0.000 0.806 225 Q CB 2.356 30.936 28.738 -0.265 0.000 1.419 225 Q HN 0.724 nan 8.270 nan 0.000 0.427 226 S N 1.440 116.902 115.700 -0.397 0.000 2.580 226 S HA -0.002 4.468 4.470 0.000 0.000 0.266 226 S C 0.500 174.995 174.600 -0.176 0.000 1.354 226 S CA -0.286 57.799 58.200 -0.190 0.000 1.008 226 S CB 0.136 63.323 63.200 -0.022 0.000 0.898 226 S HN 0.517 nan 8.310 nan 0.000 0.555 227 N N 1.697 120.332 118.700 -0.108 0.000 3.210 227 N HA 0.145 4.885 4.740 0.000 0.000 0.314 227 N C -1.422 174.043 175.510 -0.076 0.000 1.291 227 N CA -0.009 52.984 53.050 -0.094 0.000 1.202 227 N CB -0.643 37.805 38.487 -0.065 0.000 1.475 227 N HN 0.254 nan 8.380 nan 0.000 0.554 228 V N 1.903 121.766 119.914 -0.085 0.000 2.447 228 V HA 0.209 4.329 4.120 0.000 0.000 0.292 228 V C 0.093 176.131 176.094 -0.094 0.000 1.021 228 V CA -1.028 61.222 62.300 -0.084 0.000 0.850 228 V CB 1.565 33.340 31.823 -0.080 0.000 1.005 228 V HN 0.293 nan 8.190 nan 0.000 0.426 229 Q N 4.708 124.457 119.800 -0.085 0.000 2.286 229 Q HA 0.062 4.402 4.340 0.000 0.000 0.290 229 Q C 0.454 176.394 176.000 -0.100 0.000 1.049 229 Q CA 0.867 56.623 55.803 -0.079 0.000 0.923 229 Q CB 0.647 29.346 28.738 -0.064 0.000 1.183 229 Q HN 1.002 nan 8.270 nan 0.000 0.383 230 N N 3.607 122.250 118.700 -0.095 0.000 2.011 230 N HA 0.010 4.750 4.740 0.000 0.000 0.254 230 N C -0.057 175.413 175.510 -0.066 0.000 1.205 230 N CA -0.152 52.835 53.050 -0.106 0.000 0.783 230 N CB 0.115 38.506 38.487 -0.161 0.000 1.472 230 N HN 0.334 nan 8.380 nan 0.000 0.524 231 L N 1.955 123.140 121.223 -0.063 0.000 2.397 231 L HA 0.299 4.639 4.340 0.000 0.000 0.271 231 L C -0.127 176.716 176.870 -0.046 0.000 1.148 231 L CA 0.042 54.855 54.840 -0.046 0.000 0.825 231 L CB 1.005 42.988 42.059 -0.127 0.000 1.117 231 L HN 0.134 nan 8.230 nan 0.000 0.456 232 Q N 2.144 121.963 119.800 0.032 0.000 2.372 232 Q HA 0.560 4.900 4.340 0.000 0.000 0.273 232 Q C -1.312 174.813 176.000 0.209 0.000 1.078 232 Q CA -0.632 55.230 55.803 0.099 0.000 0.806 232 Q CB 3.440 32.265 28.738 0.145 0.000 1.332 232 Q HN 0.413 nan 8.270 nan 0.000 0.435 233 V N 1.377 121.384 119.914 0.155 0.000 2.555 233 V HA 0.359 4.479 4.120 0.000 0.000 0.302 233 V C -0.852 175.286 176.094 0.075 0.000 1.038 233 V CA -0.485 61.929 62.300 0.191 0.000 0.887 233 V CB 1.879 33.779 31.823 0.129 0.000 0.991 233 V HN 0.856 nan 8.190 nan 0.000 0.434 234 E N 3.858 123.984 120.200 -0.123 0.000 2.313 234 E HA 0.548 4.898 4.350 0.000 0.000 0.276 234 E C -0.185 176.280 176.600 -0.226 0.000 1.031 234 E CA -0.077 55.987 56.400 -0.559 0.000 0.857 234 E CB 1.174 30.360 29.700 -0.857 0.000 1.040 234 E HN 0.993 nan 8.360 nan 0.000 0.408 235 T N 0.161 114.588 114.554 -0.210 0.000 2.693 235 T HA 0.577 4.927 4.350 0.000 0.000 0.278 235 T C 0.789 175.419 174.700 -0.117 0.000 0.994 235 T CA -0.151 61.883 62.100 -0.109 0.000 1.033 235 T CB 1.041 69.879 68.868 -0.051 0.000 1.342 235 T HN 0.340 nan 8.240 nan 0.000 0.538 236 A N -0.117 122.660 122.820 -0.073 0.000 2.066 236 A HA 0.487 4.807 4.320 0.000 0.000 0.218 236 A C 2.233 179.784 177.584 -0.056 0.000 1.157 236 A CA 1.190 53.189 52.037 -0.065 0.000 0.670 236 A CB -1.226 17.748 19.000 -0.043 0.000 0.804 236 A HN 1.274 nan 8.150 nan 0.000 0.453 237 A N -1.168 121.623 122.820 -0.048 0.000 2.259 237 A HA 0.485 4.806 4.320 0.000 0.000 0.208 237 A C 1.339 178.899 177.584 -0.039 0.000 1.201 237 A CA 1.142 53.158 52.037 -0.034 0.000 0.824 237 A CB -1.067 nan 19.000 nan 0.000 0.838 237 A HN 1.987 nan 8.150 nan 0.000 0.485 238 G N -1.674 107.077 108.800 -0.082 0.000 2.582 238 G HA2 -0.134 3.827 3.960 0.000 0.000 0.222 238 G HA3 -0.134 3.827 3.960 0.000 0.000 0.222 238 G C -0.522 174.304 174.900 -0.124 0.000 1.311 238 G CA -0.533 44.510 45.100 -0.094 0.000 0.915 238 G HN 0.318 nan 8.290 nan 0.000 0.528 239 Y N 1.826 122.124 120.300 -0.004 0.000 2.377 239 Y HA 0.502 5.052 4.550 0.000 0.000 0.330 239 Y C 1.314 177.216 175.900 0.003 0.000 1.108 239 Y CA 0.539 58.643 58.100 0.007 0.000 1.308 239 Y CB 0.988 39.456 38.460 0.013 0.000 1.216 239 Y HN 0.527 nan 8.280 nan 0.000 0.518 240 Q N 2.063 121.942 119.800 0.133 0.000 2.377 240 Q HA 0.271 4.611 4.340 0.000 0.000 0.271 240 Q C -1.429 174.600 176.000 0.049 0.000 1.077 240 Q CA -1.287 54.556 55.803 0.068 0.000 0.820 240 Q CB 1.959 30.713 28.738 0.028 0.000 1.347 240 Q HN 0.545 nan 8.270 nan 0.000 0.444 241 D N 1.668 122.081 120.400 0.022 0.000 2.351 241 D HA 0.222 4.862 4.640 0.000 0.000 0.251 241 D C -0.472 175.805 176.300 -0.039 0.000 1.137 241 D CA 0.160 54.156 54.000 -0.007 0.000 0.879 241 D CB 0.791 41.587 40.800 -0.007 0.000 1.181 241 D HN 0.331 nan 8.370 nan 0.000 0.448 242 I N 3.261 123.779 120.570 -0.087 0.000 2.312 242 I HA 0.007 4.177 4.170 0.000 0.000 0.291 242 I C 0.868 176.964 176.117 -0.034 0.000 1.031 242 I CA -0.624 60.607 61.300 -0.116 0.000 1.293 242 I CB 0.687 38.509 38.000 -0.297 0.000 1.403 242 I HN 0.024 nan 8.210 nan 0.000 0.484 243 E N 5.035 125.252 120.200 0.028 0.000 2.392 243 E HA 0.229 4.580 4.350 0.000 0.000 0.264 243 E C 0.027 176.682 176.600 0.091 0.000 1.024 243 E CA -0.180 56.245 56.400 0.041 0.000 0.903 243 E CB 0.997 30.718 29.700 0.036 0.000 0.963 243 E HN 0.631 nan 8.360 nan 0.000 0.432 244 A N 2.572 125.398 122.820 0.010 0.000 2.407 244 A HA 0.216 4.536 4.320 0.000 0.000 0.248 244 A C -0.020 177.476 177.584 -0.147 0.000 1.082 244 A CA -0.157 51.869 52.037 -0.018 0.000 0.785 244 A CB 0.397 19.354 19.000 -0.071 0.000 1.020 244 A HN 0.493 nan 8.150 nan 0.000 0.489 245 D N 0.971 121.197 120.400 -0.290 0.000 2.319 245 D HA 0.138 4.778 4.640 0.000 0.000 0.237 245 D C -0.765 175.341 176.300 -0.324 0.000 1.353 245 D CA -0.370 53.352 54.000 -0.463 0.000 0.992 245 D CB 0.909 41.064 40.800 -1.075 0.000 1.368 245 D HN 0.509 nan 8.370 nan 0.000 0.564 246 D N 1.687 121.965 120.400 -0.203 0.000 2.352 246 D HA -0.050 4.590 4.640 0.000 0.000 0.236 246 D C 1.115 177.450 176.300 0.059 0.000 1.148 246 D CA 0.073 53.980 54.000 -0.155 0.000 0.844 246 D CB -0.089 40.644 40.800 -0.111 0.000 0.933 246 D HN 0.300 nan 8.370 nan 0.000 0.507 247 T N -4.647 109.912 114.554 0.008 0.000 2.985 247 T HA 0.364 4.715 4.350 0.000 0.000 0.254 247 T C 0.994 175.838 174.700 0.240 0.000 1.021 247 T CA 0.052 62.219 62.100 0.113 0.000 0.957 247 T CB 0.585 69.482 68.868 0.049 0.000 1.047 247 T HN 0.125 nan 8.240 nan 0.000 0.511 248 G N -0.390 108.489 108.800 0.132 0.000 2.644 248 G HA2 0.603 4.563 3.960 0.000 0.000 0.307 248 G HA3 0.603 4.563 3.960 0.000 0.000 0.307 248 G C -1.811 173.208 174.900 0.199 0.000 1.250 248 G CA -1.046 44.238 45.100 0.307 0.000 0.996 248 G HN 0.262 nan 8.290 nan 0.000 0.489 249 Y N -0.425 120.066 120.300 0.319 0.000 2.328 249 Y HA 0.403 4.953 4.550 -0.001 0.000 0.337 249 Y C 0.241 176.225 175.900 0.139 0.000 1.008 249 Y CA -0.505 57.705 58.100 0.183 0.000 1.129 249 Y CB 1.958 40.434 38.460 0.027 0.000 1.185 249 Y HN 0.364 nan 8.280 nan 0.000 0.476 250 L N 5.779 127.065 121.223 0.106 0.000 2.313 250 L HA 0.366 4.706 4.340 0.000 0.000 0.282 250 L C -1.039 175.710 176.870 -0.203 0.000 1.092 250 L CA 0.007 54.666 54.840 -0.302 0.000 0.831 250 L CB -0.131 41.715 42.059 -0.355 0.000 1.159 250 L HN 0.362 nan 8.230 nan 0.000 0.442 251 I N 5.818 126.119 120.570 -0.449 0.000 2.441 251 I HA 0.509 4.679 4.170 0.000 0.000 0.295 251 I C -0.337 175.479 176.117 -0.503 0.000 0.994 251 I CA -0.526 60.454 61.300 -0.532 0.000 1.144 251 I CB 1.334 38.722 38.000 -1.020 0.000 1.314 251 I HN 0.781 nan 8.210 nan 0.000 0.445 252 N N 4.146 122.614 118.700 -0.387 0.000 2.825 252 N HA 0.381 5.122 4.740 0.000 0.000 0.253 252 N C -1.384 173.951 175.510 -0.292 0.000 1.426 252 N CA -0.418 52.334 53.050 -0.496 0.000 0.851 252 N CB 1.727 39.565 38.487 -1.082 0.000 1.470 252 N HN 0.439 nan 8.380 nan 0.000 0.517 253 C N -0.104 119.038 119.300 -0.263 0.000 2.459 253 C HA 0.813 5.273 4.460 0.000 0.000 0.374 253 C C 1.370 176.307 174.990 -0.089 0.000 1.241 253 C CA -0.099 58.803 59.018 -0.194 0.000 2.352 253 C CB 0.472 28.132 27.740 -0.134 0.000 2.490 253 C HN 0.768 nan 8.230 nan 0.000 0.583 254 G N 0.495 109.286 108.800 -0.015 0.000 2.521 254 G HA2 0.450 4.410 3.960 0.000 0.000 0.323 254 G HA3 0.450 4.410 3.960 0.000 0.000 0.323 254 G C 0.787 175.758 174.900 0.119 0.000 1.211 254 G CA 0.217 45.383 45.100 0.111 0.000 0.979 254 G HN 0.873 nan 8.290 nan 0.000 0.490 255 S N -1.293 114.531 115.700 0.206 0.000 2.474 255 S HA -0.162 4.309 4.470 0.000 0.000 0.235 255 S C 1.804 176.448 174.600 0.073 0.000 0.997 255 S CA 0.926 59.233 58.200 0.178 0.000 0.949 255 S CB -0.423 62.935 63.200 0.264 0.000 0.766 255 S HN 0.574 nan 8.310 nan 0.000 0.517 256 Y N 1.619 121.797 120.300 -0.203 0.000 2.200 256 Y HA 0.009 4.559 4.550 0.000 0.000 0.290 256 Y C 2.405 178.215 175.900 -0.151 0.000 1.137 256 Y CA 1.634 59.435 58.100 -0.499 0.000 1.163 256 Y CB -0.399 37.605 38.460 -0.760 0.000 0.988 256 Y HN 0.327 nan 8.280 nan 0.000 0.518 257 M N 0.177 119.754 119.600 -0.039 0.000 2.117 257 M HA -0.090 4.390 4.480 0.000 0.000 0.262 257 M C 2.210 178.466 176.300 -0.073 0.000 1.065 257 M CA 2.016 57.271 55.300 -0.075 0.000 1.114 257 M CB -0.789 31.745 32.600 -0.110 0.000 1.361 257 M HN 0.243 nan 8.290 nan 0.000 0.408 258 A N -1.125 121.673 122.820 -0.036 0.000 1.902 258 A HA -0.238 4.082 4.320 0.000 0.000 0.217 258 A C 2.327 179.865 177.584 -0.077 0.000 1.181 258 A CA 1.980 54.004 52.037 -0.022 0.000 0.623 258 A CB -1.391 17.624 19.000 0.026 0.000 0.818 258 A HN 0.772 nan 8.150 nan 0.000 0.443 259 H N -0.145 118.797 119.070 -0.213 0.000 2.353 259 H HA -0.064 4.492 4.556 0.000 0.000 0.300 259 H C 1.917 177.065 175.328 -0.300 0.000 1.090 259 H CA 1.836 57.725 56.048 -0.265 0.000 1.327 259 H CB -0.101 29.432 29.762 -0.382 0.000 1.383 259 H HN 0.427 nan 8.280 nan 0.000 0.508 260 L N 0.450 121.418 121.223 -0.424 0.000 2.093 260 L HA -0.115 4.225 4.340 0.000 0.000 0.208 260 L C 2.351 178.872 176.870 -0.581 0.000 1.085 260 L CA 1.708 56.312 54.840 -0.393 0.000 0.755 260 L CB -0.263 41.740 42.059 -0.092 0.000 0.904 260 L HN 0.404 nan 8.230 nan 0.000 0.435 261 T N -4.266 109.985 114.554 -0.504 0.000 3.163 261 T HA 0.019 4.369 4.350 0.000 0.000 0.252 261 T C 0.873 175.332 174.700 -0.402 0.000 1.056 261 T CA -0.240 61.480 62.100 -0.634 0.000 0.947 261 T CB -0.546 68.100 68.868 -0.371 0.000 1.016 261 T HN 0.419 nan 8.240 nan 0.000 0.554 262 N N 2.374 120.863 118.700 -0.353 0.000 2.707 262 N HA -0.320 4.421 4.740 0.000 0.000 0.253 262 N C 0.133 175.580 175.510 -0.106 0.000 0.998 262 N CA 0.935 53.854 53.050 -0.219 0.000 0.751 262 N CB -1.457 36.911 38.487 -0.199 0.000 0.920 262 N HN 0.848 nan 8.380 nan 0.000 0.539 263 N N -2.142 116.513 118.700 -0.075 0.000 2.878 263 N HA -0.307 4.433 4.740 0.000 0.000 0.247 263 N C 0.619 176.162 175.510 0.054 0.000 1.021 263 N CA 0.968 54.016 53.050 -0.004 0.000 0.873 263 N CB -1.060 37.428 38.487 0.002 0.000 1.128 263 N HN 0.583 nan 8.380 nan 0.000 0.571 264 Y N 0.549 120.789 120.300 -0.100 0.000 2.145 264 Y HA -0.076 4.474 4.550 0.000 0.000 0.286 264 Y C 0.287 176.277 175.900 0.149 0.000 1.145 264 Y CA 1.738 59.806 58.100 -0.053 0.000 1.148 264 Y CB 0.027 38.376 38.460 -0.184 0.000 0.981 264 Y HN 0.196 nan 8.280 nan 0.000 0.507 265 Y N 2.811 123.076 120.300 -0.057 0.000 2.595 265 Y HA 0.243 4.793 4.550 0.001 0.000 0.336 265 Y C 0.171 176.031 175.900 -0.067 0.000 0.996 265 Y CA -1.398 56.641 58.100 -0.101 0.000 1.260 265 Y CB 0.269 38.726 38.460 -0.004 0.000 1.108 265 Y HN -0.135 nan 8.280 nan 0.000 0.509 266 K N 1.927 122.372 120.400 0.075 0.000 2.319 266 K HA 0.317 4.638 4.320 0.000 0.000 0.265 266 K C 0.015 176.622 176.600 0.012 0.000 1.000 266 K CA -0.348 55.958 56.287 0.033 0.000 0.943 266 K CB 0.672 33.179 32.500 0.012 0.000 0.950 266 K HN 0.607 nan 8.250 nan 0.000 0.485 267 A N 4.381 127.218 122.820 0.028 0.000 2.343 267 A HA 0.262 4.582 4.320 0.000 0.000 0.305 267 A C -2.150 175.461 177.584 0.046 0.000 1.308 267 A CA -1.570 50.484 52.037 0.029 0.000 0.949 267 A CB -0.259 18.791 19.000 0.084 0.000 1.148 267 A HN 0.376 nan 8.150 nan 0.000 0.545 268 P HA 0.116 nan 4.420 nan 0.000 0.271 268 P C -0.238 177.221 177.300 0.266 0.000 1.220 268 P CA -0.115 63.034 63.100 0.082 0.000 0.768 268 P CB 0.599 32.291 31.700 -0.013 0.000 0.848 269 I N 5.437 126.134 120.570 0.212 0.000 2.533 269 I HA 0.078 4.248 4.170 0.000 0.000 0.284 269 I C 1.293 177.621 176.117 0.351 0.000 1.109 269 I CA 0.491 61.925 61.300 0.222 0.000 1.412 269 I CB -0.868 37.213 38.000 0.135 0.000 1.396 269 I HN 0.588 nan 8.210 nan 0.000 0.543 270 H N 6.504 125.684 119.070 0.182 0.000 2.960 270 H HA 0.822 5.378 4.556 0.001 0.000 0.338 270 H C -0.832 174.660 175.328 0.273 0.000 1.261 270 H CA -1.154 55.047 56.048 0.256 0.000 1.136 270 H CB 2.231 32.146 29.762 0.254 0.000 1.875 270 H HN 0.633 nan 8.280 nan 0.000 0.550 271 R N -0.134 120.563 120.500 0.329 0.000 2.752 271 R HA 0.636 4.976 4.340 0.000 0.000 0.271 271 R C -2.041 174.415 176.300 0.261 0.000 1.026 271 R CA -1.029 55.253 56.100 0.303 0.000 0.901 271 R CB 1.594 31.993 30.300 0.164 0.000 1.243 271 R HN 0.279 nan 8.270 nan 0.000 0.463 272 V N 2.173 122.237 119.914 0.249 0.000 2.350 272 V HA 0.327 4.447 4.120 0.000 0.000 0.285 272 V C -0.094 176.045 176.094 0.076 0.000 1.014 272 V CA -0.891 61.500 62.300 0.151 0.000 0.831 272 V CB 1.424 33.352 31.823 0.175 0.000 1.000 272 V HN 0.621 nan 8.190 nan 0.000 0.433 273 K N 3.015 123.422 120.400 0.012 0.000 2.355 273 K HA 0.083 4.403 4.320 0.000 0.000 0.270 273 K C -0.272 176.331 176.600 0.004 0.000 1.003 273 K CA -0.324 55.971 56.287 0.012 0.000 0.957 273 K CB 1.045 33.528 32.500 -0.028 0.000 0.939 273 K HN 0.703 nan 8.250 nan 0.000 0.482 274 W N 3.722 124.961 121.300 -0.103 0.000 2.368 274 W HA 0.251 4.911 4.660 0.001 0.000 0.316 274 W C -1.190 175.226 176.519 -0.172 0.000 1.375 274 W CA -0.295 56.960 57.345 -0.149 0.000 1.261 274 W CB 0.456 29.811 29.460 -0.174 0.000 1.298 274 W HN 0.096 nan 8.180 nan 0.000 0.539 275 V N 7.300 126.658 119.914 -0.927 0.000 2.577 275 V HA 0.126 4.246 4.120 0.000 0.000 0.303 275 V C -0.248 175.251 176.094 -0.991 0.000 1.042 275 V CA -1.180 60.536 62.300 -0.973 0.000 0.872 275 V CB 1.640 33.191 31.823 -0.454 0.000 0.998 275 V HN 0.525 nan 8.190 nan 0.000 0.423 276 N N 3.621 121.714 118.700 -1.013 0.000 2.663 276 N HA 0.589 5.329 4.740 0.000 0.000 0.250 276 N C -0.441 175.114 175.510 0.076 0.000 1.129 276 N CA 0.293 53.149 53.050 -0.324 0.000 0.995 276 N CB 0.605 39.001 38.487 -0.152 0.000 1.324 276 N HN 0.992 nan 8.380 nan 0.000 0.512 277 A N 1.856 124.755 122.820 0.132 0.000 2.577 277 A HA 0.351 4.672 4.320 0.000 0.000 0.297 277 A C -0.941 176.751 177.584 0.180 0.000 1.060 277 A CA -0.787 51.341 52.037 0.151 0.000 0.697 277 A CB 0.916 19.915 19.000 -0.001 0.000 1.281 277 A HN 0.396 nan 8.150 nan 0.000 0.402 278 E N 1.481 121.783 120.200 0.171 0.000 2.166 278 E HA 0.458 4.808 4.350 0.000 0.000 0.279 278 E C 0.266 176.935 176.600 0.114 0.000 1.095 278 E CA 0.263 56.755 56.400 0.153 0.000 0.888 278 E CB 0.034 29.805 29.700 0.118 0.000 1.041 278 E HN 0.610 nan 8.360 nan 0.000 0.414 279 R N 2.308 122.896 120.500 0.147 0.000 2.795 279 R HA 0.524 4.864 4.340 0.000 0.000 0.268 279 R C -0.864 175.557 176.300 0.201 0.000 1.041 279 R CA -1.068 55.115 56.100 0.139 0.000 0.927 279 R CB 1.121 31.470 30.300 0.081 0.000 1.235 279 R HN 0.327 nan 8.270 nan 0.000 0.463 280 Q N 0.399 120.318 119.800 0.198 0.000 2.353 280 Q HA 0.432 4.773 4.340 0.000 0.000 0.268 280 Q C -1.333 174.798 176.000 0.218 0.000 1.045 280 Q CA -0.947 55.010 55.803 0.256 0.000 0.811 280 Q CB 2.603 31.527 28.738 0.310 0.000 1.305 280 Q HN 0.546 nan 8.270 nan 0.000 0.447 281 S N 2.825 118.679 115.700 0.256 0.000 2.707 281 S HA 0.505 4.976 4.470 0.000 0.000 0.312 281 S C -1.032 173.687 174.600 0.199 0.000 1.116 281 S CA -0.553 57.767 58.200 0.201 0.000 1.078 281 S CB 0.281 63.631 63.200 0.250 0.000 0.997 281 S HN 0.527 nan 8.310 nan 0.000 0.477 282 L N 6.879 128.228 121.223 0.210 0.000 2.502 282 L HA 0.431 4.772 4.340 0.000 0.000 0.247 282 L C -2.320 174.644 176.870 0.157 0.000 1.180 282 L CA -1.775 53.193 54.840 0.212 0.000 0.956 282 L CB 0.980 43.198 42.059 0.265 0.000 1.282 282 L HN 0.404 nan 8.230 nan 0.000 0.470 283 P HA 0.107 nan 4.420 nan 0.000 0.278 283 P C -1.029 176.125 177.300 -0.244 0.000 1.238 283 P CA -0.198 62.756 63.100 -0.243 0.000 0.794 283 P CB 1.292 32.585 31.700 -0.679 0.000 0.955 284 F N 3.509 123.211 119.950 -0.413 0.000 2.403 284 F HA 0.446 4.974 4.527 0.002 0.000 0.355 284 F C -1.007 174.526 175.800 -0.444 0.000 1.119 284 F CA -1.454 56.323 58.000 -0.373 0.000 1.007 284 F CB 0.308 39.145 39.000 -0.270 0.000 1.194 284 F HN 0.087 nan 8.300 nan 0.000 0.443 285 F N 5.954 125.658 119.950 -0.410 0.000 2.413 285 F HA 0.338 4.866 4.527 0.001 0.000 0.359 285 F C 0.141 175.554 175.800 -0.646 0.000 1.122 285 F CA -0.807 56.975 58.000 -0.362 0.000 1.160 285 F CB 0.831 39.717 39.000 -0.189 0.000 1.146 285 F HN 0.035 nan 8.300 nan 0.000 0.514 286 V N 5.144 124.816 119.914 -0.403 0.000 2.370 286 V HA 0.124 4.245 4.120 0.000 0.000 0.257 286 V C -0.114 175.776 176.094 -0.340 0.000 1.064 286 V CA -0.335 61.651 62.300 -0.523 0.000 0.975 286 V CB -0.381 31.091 31.823 -0.584 0.000 1.067 286 V HN 0.632 nan 8.190 nan 0.000 0.485 287 N N 4.539 123.088 118.700 -0.252 0.000 2.370 287 N HA 0.608 5.348 4.740 0.000 0.000 0.303 287 N C -0.178 175.089 175.510 -0.406 0.000 1.103 287 N CA -0.626 52.224 53.050 -0.332 0.000 0.848 287 N CB 2.508 41.012 38.487 0.029 0.000 1.235 287 N HN 0.344 nan 8.380 nan 0.000 0.496 288 L N -0.080 120.491 121.223 -1.088 0.000 2.855 288 L HA 0.496 4.836 4.340 0.000 0.000 0.204 288 L C 1.543 178.374 176.870 -0.066 0.000 1.206 288 L CA -0.800 53.776 54.840 -0.441 0.000 0.942 288 L CB -0.048 41.658 42.059 -0.588 0.000 1.832 288 L HN 0.465 nan 8.230 nan 0.000 0.522 289 G N -2.040 106.834 108.800 0.124 0.000 2.507 289 G HA2 0.101 4.061 3.960 0.000 0.000 0.271 289 G HA3 0.101 4.061 3.960 0.000 0.000 0.271 289 G C 0.002 175.096 174.900 0.324 0.000 1.189 289 G CA -0.195 45.070 45.100 0.275 0.000 0.859 289 G HN 0.547 nan 8.290 nan 0.000 0.542 290 Y N -0.052 120.418 120.300 0.283 0.000 2.207 290 Y HA -0.139 4.411 4.550 0.000 0.000 0.287 290 Y C 1.941 177.973 175.900 0.218 0.000 1.156 290 Y CA 2.263 60.527 58.100 0.273 0.000 1.182 290 Y CB 0.447 39.128 38.460 0.369 0.000 0.979 290 Y HN 0.427 nan 8.280 nan 0.000 0.521 291 D N -0.773 119.796 120.400 0.281 0.000 2.349 291 D HA 0.070 4.710 4.640 0.000 0.000 0.214 291 D C 0.139 176.535 176.300 0.160 0.000 1.063 291 D CA 0.232 54.335 54.000 0.172 0.000 0.847 291 D CB 0.055 40.980 40.800 0.209 0.000 0.933 291 D HN 0.063 nan 8.370 nan 0.000 0.513 292 S N 0.402 116.215 115.700 0.189 0.000 2.525 292 S HA 0.175 4.645 4.470 0.000 0.000 0.285 292 S C 0.237 174.899 174.600 0.104 0.000 1.283 292 S CA -0.158 58.150 58.200 0.180 0.000 1.072 292 S CB 1.361 64.658 63.200 0.162 0.000 0.867 292 S HN -0.084 nan 8.310 nan 0.000 0.492 293 V N 5.485 125.433 119.914 0.057 0.000 2.483 293 V HA 0.437 4.557 4.120 0.000 0.000 0.297 293 V C -0.270 175.794 176.094 -0.050 0.000 1.027 293 V CA -0.540 61.801 62.300 0.069 0.000 0.855 293 V CB 1.425 33.301 31.823 0.088 0.000 0.995 293 V HN 0.758 nan 8.190 nan 0.000 0.424 294 I N 3.769 124.332 120.570 -0.011 0.000 2.354 294 I HA 0.358 4.528 4.170 0.000 0.000 0.292 294 I C -0.145 176.013 176.117 0.068 0.000 0.989 294 I CA -0.559 60.702 61.300 -0.065 0.000 1.188 294 I CB 1.548 39.513 38.000 -0.060 0.000 1.342 294 I HN 0.570 nan 8.210 nan 0.000 0.457 295 D N 8.383 128.836 120.400 0.088 0.000 2.417 295 D HA 0.137 4.777 4.640 0.000 0.000 0.250 295 D C -2.258 174.152 176.300 0.183 0.000 1.166 295 D CA -0.903 53.166 54.000 0.115 0.000 0.881 295 D CB 0.468 41.328 40.800 0.099 0.000 1.164 295 D HN 0.149 nan 8.370 nan 0.000 0.467 296 P HA 0.073 nan 4.420 nan 0.000 0.266 296 P C -0.560 176.795 177.300 0.092 0.000 1.195 296 P CA 0.107 63.173 63.100 -0.056 0.000 0.768 296 P CB 0.302 31.822 31.700 -0.301 0.000 0.838 297 F N -0.636 119.253 119.950 -0.103 0.000 2.726 297 F HA 0.778 5.305 4.527 0.000 0.000 0.324 297 F C -1.163 174.555 175.800 -0.136 0.000 1.140 297 F CA -1.116 56.820 58.000 -0.107 0.000 0.964 297 F CB 1.452 40.390 39.000 -0.103 0.000 1.399 297 F HN 0.046 nan 8.300 nan 0.000 0.491 298 D N 0.653 121.028 120.400 -0.041 0.000 2.479 298 D HA 0.399 5.039 4.640 0.000 0.000 0.246 298 D C -2.495 173.731 176.300 -0.123 0.000 1.336 298 D CA -2.222 51.666 54.000 -0.186 0.000 0.967 298 D CB 2.254 42.971 40.800 -0.139 0.000 1.275 298 D HN 0.209 nan 8.370 nan 0.000 0.577 299 P HA 0.180 nan 4.420 nan 0.000 0.247 299 P C 0.706 177.732 177.300 -0.457 0.000 1.225 299 P CA 0.337 63.219 63.100 -0.362 0.000 0.768 299 P CB 0.283 31.607 31.700 -0.626 0.000 1.020 300 R N -0.906 119.391 120.500 -0.338 0.000 2.335 300 R HA 0.139 4.479 4.340 0.000 0.000 0.210 300 R C 0.241 176.473 176.300 -0.114 0.000 0.892 300 R CA 0.119 56.096 56.100 -0.204 0.000 1.048 300 R CB 0.484 30.714 30.300 -0.117 0.000 1.067 300 R HN 0.162 nan 8.270 nan 0.000 0.524 301 E N 0.609 120.746 120.200 -0.106 0.000 2.175 301 E HA 0.160 4.510 4.350 0.000 0.000 0.278 301 E C -1.994 174.569 176.600 -0.062 0.000 0.969 301 E CA -2.299 54.061 56.400 -0.067 0.000 0.796 301 E CB 1.424 31.092 29.700 -0.053 0.000 1.104 301 E HN -0.183 nan 8.360 nan 0.000 0.395 302 P HA -0.235 nan 4.420 nan 0.000 0.220 302 P C 0.563 177.836 177.300 -0.045 0.000 1.155 302 P CA 1.777 64.850 63.100 -0.045 0.000 0.880 302 P CB 0.217 31.897 31.700 -0.034 0.000 0.790 303 N N -3.030 115.647 118.700 -0.038 0.000 2.280 303 N HA 0.212 4.952 4.740 0.000 0.000 0.192 303 N C 1.107 176.599 175.510 -0.030 0.000 1.109 303 N CA 0.570 53.600 53.050 -0.033 0.000 0.855 303 N CB -0.544 37.928 38.487 -0.025 0.000 0.974 303 N HN 0.116 nan 8.380 nan 0.000 0.482 304 G N -1.262 107.520 108.800 -0.029 0.000 2.153 304 G HA2 -0.287 3.674 3.960 0.000 0.000 0.252 304 G HA3 -0.287 3.674 3.960 0.000 0.000 0.252 304 G C 0.187 175.107 174.900 0.033 0.000 0.994 304 G CA 0.701 45.802 45.100 0.002 0.000 0.698 304 G HN 0.827 nan 8.290 nan 0.000 0.521 305 K N -0.285 120.117 120.400 0.003 0.000 2.118 305 K HA 0.902 5.222 4.320 0.000 0.000 0.267 305 K C 0.451 177.041 176.600 -0.016 0.000 0.991 305 K CA 0.361 56.651 56.287 0.005 0.000 0.916 305 K CB 1.528 34.026 32.500 -0.003 0.000 1.041 305 K HN 1.801 nan 8.250 nan 0.000 0.455 306 S N -0.091 115.594 115.700 -0.024 0.000 2.568 306 S HA 0.429 4.899 4.470 0.000 0.000 0.293 306 S C -0.702 173.870 174.600 -0.045 0.000 1.089 306 S CA -0.607 57.558 58.200 -0.058 0.000 0.945 306 S CB 1.676 64.806 63.200 -0.117 0.000 1.077 306 S HN 0.514 nan 8.310 nan 0.000 0.485 307 D N 1.640 122.014 120.400 -0.044 0.000 2.352 307 D HA 0.190 4.831 4.640 0.000 0.000 0.236 307 D C 0.257 176.543 176.300 -0.022 0.000 1.148 307 D CA 0.218 54.203 54.000 -0.025 0.000 0.844 307 D CB 0.028 40.818 40.800 -0.016 0.000 0.933 307 D HN 0.398 nan 8.370 nan 0.000 0.507 308 R N 0.649 121.117 120.500 -0.053 0.000 2.536 308 R HA 0.297 4.637 4.340 0.000 0.000 0.279 308 R C 0.403 176.706 176.300 0.004 0.000 1.001 308 R CA -0.614 55.464 56.100 -0.036 0.000 1.027 308 R CB 1.513 31.694 30.300 -0.199 0.000 1.096 308 R HN -0.107 nan 8.270 nan 0.000 0.502 309 E N 1.881 122.143 120.200 0.104 0.000 2.222 309 E HA 0.311 4.661 4.350 0.000 0.000 0.272 309 E C -2.283 174.420 176.600 0.171 0.000 0.982 309 E CA -2.302 54.159 56.400 0.101 0.000 0.842 309 E CB 1.055 30.804 29.700 0.081 0.000 1.144 309 E HN 0.289 nan 8.360 nan 0.000 0.397 310 P HA 0.098 nan 4.420 nan 0.000 0.269 310 P C -0.731 176.651 177.300 0.137 0.000 1.209 310 P CA -0.202 62.984 63.100 0.144 0.000 0.776 310 P CB 0.374 32.131 31.700 0.095 0.000 0.876 311 L N 2.337 123.651 121.223 0.151 0.000 2.439 311 L HA 0.434 4.774 4.340 0.000 0.000 0.270 311 L C -0.237 176.729 176.870 0.159 0.000 0.972 311 L CA -0.438 54.453 54.840 0.086 0.000 0.836 311 L CB 1.576 43.591 42.059 -0.073 0.000 1.255 311 L HN 0.410 nan 8.230 nan 0.000 0.404 312 S N 3.184 118.930 115.700 0.077 0.000 2.576 312 S HA 0.109 4.579 4.470 0.000 0.000 0.276 312 S C 1.041 175.644 174.600 0.005 0.000 1.339 312 S CA -0.034 58.197 58.200 0.051 0.000 1.039 312 S CB 0.387 63.568 63.200 -0.032 0.000 0.902 312 S HN 0.672 nan 8.310 nan 0.000 0.516 313 Y N 3.325 123.552 120.300 -0.121 0.000 2.165 313 Y HA -0.005 4.546 4.550 0.001 0.000 0.286 313 Y C 2.422 178.229 175.900 -0.156 0.000 1.155 313 Y CA 2.227 60.177 58.100 -0.250 0.000 1.164 313 Y CB -0.957 37.316 38.460 -0.312 0.000 0.978 313 Y HN 0.910 nan 8.280 nan 0.000 0.513 314 G N -0.544 108.128 108.800 -0.214 0.000 2.440 314 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 314 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 314 G C 1.335 176.010 174.900 -0.375 0.000 1.154 314 G CA 1.252 46.048 45.100 -0.508 0.000 0.767 314 G HN 0.343 nan 8.290 nan 0.000 0.552 315 D N -0.587 119.613 120.400 -0.333 0.000 2.117 315 D HA -0.120 4.520 4.640 0.000 0.000 0.197 315 D C 1.942 178.159 176.300 -0.138 0.000 0.987 315 D CA 0.879 54.776 54.000 -0.172 0.000 0.829 315 D CB -0.397 40.338 40.800 -0.108 0.000 0.961 315 D HN 0.416 nan 8.370 nan 0.000 0.460 316 Y N 1.272 121.395 120.300 -0.295 0.000 2.145 316 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 316 Y C 2.123 177.824 175.900 -0.332 0.000 1.145 316 Y CA 1.138 59.046 58.100 -0.320 0.000 1.148 316 Y CB -0.482 37.713 38.460 -0.441 0.000 0.981 316 Y HN -0.059 nan 8.280 nan 0.000 0.507 317 L N 0.997 121.910 121.223 -0.517 0.000 2.017 317 L HA -0.188 4.152 4.340 0.000 0.000 0.208 317 L C 2.644 179.335 176.870 -0.297 0.000 1.073 317 L CA 2.455 57.026 54.840 -0.449 0.000 0.745 317 L CB -1.267 40.709 42.059 -0.138 0.000 0.894 317 L HN 0.551 nan 8.230 nan 0.000 0.432 318 Q N -0.506 119.191 119.800 -0.170 0.000 2.020 318 Q HA -0.288 4.052 4.340 0.000 0.000 0.202 318 Q C 2.099 178.018 176.000 -0.136 0.000 0.982 318 Q CA 2.269 58.015 55.803 -0.096 0.000 0.838 318 Q CB -0.433 28.308 28.738 0.004 0.000 0.899 318 Q HN 0.719 nan 8.270 nan 0.000 0.423 319 N N -0.714 117.889 118.700 -0.162 0.000 2.120 319 N HA -0.136 4.604 4.740 0.000 0.000 0.188 319 N C 1.888 177.269 175.510 -0.214 0.000 1.024 319 N CA 1.663 54.618 53.050 -0.157 0.000 0.852 319 N CB -0.512 37.892 38.487 -0.139 0.000 1.003 319 N HN 0.355 nan 8.380 nan 0.000 0.424 320 G N 0.750 109.334 108.800 -0.359 0.000 2.446 320 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 320 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 320 G C 1.480 176.214 174.900 -0.276 0.000 1.168 320 G CA 0.809 45.662 45.100 -0.412 0.000 0.771 320 G HN 0.298 nan 8.290 nan 0.000 0.551 321 L N 0.144 121.216 121.223 -0.252 0.000 2.156 321 L HA -0.009 4.331 4.340 0.000 0.000 0.208 321 L C 2.929 179.724 176.870 -0.124 0.000 1.095 321 L CA 0.101 54.832 54.840 -0.182 0.000 0.770 321 L CB -0.342 41.622 42.059 -0.158 0.000 0.914 321 L HN 0.083 nan 8.230 nan 0.000 0.439 322 V N -0.716 119.129 119.914 -0.116 0.000 2.307 322 V HA -0.242 3.878 4.120 0.000 0.000 0.245 322 V C 2.555 178.595 176.094 -0.091 0.000 1.045 322 V CA 2.027 64.274 62.300 -0.088 0.000 1.024 322 V CB -0.273 31.504 31.823 -0.076 0.000 0.651 322 V HN 0.385 nan 8.190 nan 0.000 0.449 323 S N -0.145 115.491 115.700 -0.107 0.000 2.382 323 S HA -0.134 4.337 4.470 0.000 0.000 0.228 323 S C 1.940 176.476 174.600 -0.105 0.000 1.027 323 S CA 1.341 59.481 58.200 -0.100 0.000 0.991 323 S CB -0.376 62.764 63.200 -0.101 0.000 0.823 323 S HN 0.458 nan 8.310 nan 0.000 0.469 324 L N 0.930 122.088 121.223 -0.108 0.000 2.083 324 L HA -0.104 4.236 4.340 0.000 0.000 0.209 324 L C 2.092 178.919 176.870 -0.071 0.000 1.083 324 L CA 1.355 56.140 54.840 -0.093 0.000 0.752 324 L CB -0.342 41.668 42.059 -0.081 0.000 0.899 324 L HN 0.339 nan 8.230 nan 0.000 0.433 325 I N -0.104 120.433 120.570 -0.056 0.000 2.179 325 I HA -0.358 3.812 4.170 0.000 0.000 0.242 325 I C 2.072 178.150 176.117 -0.064 0.000 1.088 325 I CA 1.813 63.091 61.300 -0.036 0.000 1.357 325 I CB -0.388 37.592 38.000 -0.034 0.000 1.051 325 I HN 0.371 nan 8.210 nan 0.000 0.409 326 N N 0.334 118.988 118.700 -0.077 0.000 2.104 326 N HA -0.231 4.509 4.740 0.000 0.000 0.190 326 N C 1.914 177.359 175.510 -0.108 0.000 1.024 326 N CA 0.975 53.976 53.050 -0.081 0.000 0.853 326 N CB -0.061 38.383 38.487 -0.073 0.000 1.008 326 N HN 0.302 nan 8.380 nan 0.000 0.424 327 K N 0.801 121.114 120.400 -0.144 0.000 2.031 327 K HA -0.010 4.311 4.320 0.000 0.000 0.205 327 K C 0.479 176.917 176.600 -0.271 0.000 1.049 327 K CA 1.114 57.274 56.287 -0.212 0.000 0.939 327 K CB 0.213 32.547 32.500 -0.276 0.000 0.717 327 K HN 0.094 nan 8.250 nan 0.000 0.438 328 N N -0.690 117.841 118.700 -0.281 0.000 2.177 328 N HA 0.156 4.896 4.740 0.000 0.000 0.218 328 N C -0.759 174.615 175.510 -0.228 0.000 1.182 328 N CA 0.641 53.443 53.050 -0.413 0.000 0.882 328 N CB 1.634 39.649 38.487 -0.788 0.000 1.052 328 N HN 0.355 nan 8.380 nan 0.000 0.519 329 G N 1.006 109.745 108.800 -0.103 0.000 2.705 329 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 329 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 329 G C -0.671 174.261 174.900 0.052 0.000 1.285 329 G CA -0.886 44.201 45.100 -0.023 0.000 0.800 329 G HN 0.283 nan 8.290 nan 0.000 0.611 330 Q N 0.476 120.299 119.800 0.038 0.000 2.289 330 Q HA 0.527 4.867 4.340 0.000 0.000 0.273 330 Q C 1.278 177.376 176.000 0.165 0.000 1.029 330 Q CA 0.873 56.712 55.803 0.060 0.000 0.896 330 Q CB 0.365 29.078 28.738 -0.042 0.000 1.182 330 Q HN 1.320 nan 8.270 nan 0.000 0.385 331 T N 0.000 114.701 114.554 0.244 0.000 3.816 331 T HA 0.000 4.350 4.350 0.000 0.000 0.228 331 T CA 0.000 62.268 62.100 0.281 0.000 1.349 331 T CB 0.000 68.969 68.868 0.168 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658