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 1igy_1_D DATA FIRST_RESID 2 DATA SEQUENCE VKLQESGAEL ARPGASVKMS cKASGYTFTT YTIHWIKQRP GQGLEWIGYI DATA SEQUENCE PSSVYTNYNQ RFKDKATLTR DRSSNTANIH LTSDDSAVYY cVREGEVXXP DATA SEQUENCE YWGQGTTVTV SSAKTTPPSV YPLAPGSAAX XQTNSMVTLG cLVKGYFPEP DATA SEQUENCE VTVXTWXXXX NSGSLSSGXV HTFPAVLQSX XDLYTLSSSV TVPSSXXPRX DATA SEQUENCE PSETVTcNVA HPASSTKVDK KIXXVPRDXX XXXCGCKPCI CTVPXXXEVS DATA SEQUENCE SVFIFPPKPK DTLLITVTPK VTcVVVDISK DDPEVQFSWF VXXDNXXVEV DATA SEQUENCE HTAQTQPREE QFNXXSTFRV VSALPIMHQD WLNGKEFKcR VNSAAFPAPI DATA SEQUENCE EKTIXSKTKG XKPRAPQVYT IPPPKEQXXM AKDKVSLTcM ITDFFPEDIT DATA SEQUENCE VXXEWQSXDG XXQAPENYKN TQPIMDTXDX XGSYFVYSKL NVQKSNWEAG DATA SEQUENCE NTFTcSVLHE GLHNHHTEKS LSH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.855 176.094 -0.398 0.000 1.182 2 V CA 0.000 62.108 62.300 -0.320 0.000 1.235 2 V CB 0.000 31.624 31.823 -0.332 0.000 1.184 3 K N 1.988 122.206 120.400 -0.302 0.000 2.477 3 K HA 0.426 nan 4.320 nan 0.000 0.255 3 K C -2.839 173.659 176.600 -0.170 0.000 0.952 3 K CA -0.645 55.495 56.287 -0.244 0.000 0.826 3 K CB 3.819 36.203 32.500 -0.193 0.000 1.331 3 K HN -0.355 7.744 8.250 -0.250 0.000 0.437 4 L N -1.344 119.802 121.223 -0.128 0.000 2.406 4 L HA 0.582 nan 4.340 nan 0.000 0.272 4 L C -1.357 175.466 176.870 -0.078 0.000 0.980 4 L CA -1.701 53.085 54.840 -0.090 0.000 0.831 4 L CB 1.450 43.472 42.059 -0.062 0.000 1.253 4 L HN 0.109 8.260 8.230 -0.131 0.000 0.406 5 Q N 1.133 120.892 119.800 -0.067 0.000 2.342 5 Q HA 0.395 nan 4.340 nan 0.000 0.267 5 Q C -0.858 175.127 176.000 -0.025 0.000 1.038 5 Q CA -2.560 53.218 55.803 -0.043 0.000 0.832 5 Q CB 2.699 31.415 28.738 -0.036 0.000 1.323 5 Q HN 0.518 8.746 8.270 -0.070 0.000 0.448 6 E N 1.976 122.180 120.200 0.006 0.000 2.319 6 E HA 0.008 nan 4.350 nan 0.000 0.268 6 E C -1.329 175.322 176.600 0.084 0.000 1.050 6 E CA -1.099 55.334 56.400 0.054 0.000 0.878 6 E CB 0.959 30.719 29.700 0.100 0.000 1.066 6 E HN 0.251 8.620 8.360 0.017 0.000 0.406 7 S N 1.851 117.619 115.700 0.113 0.000 2.753 7 S HA 0.066 nan 4.470 nan 0.000 0.302 7 S C 0.154 174.811 174.600 0.095 0.000 1.104 7 S CA -0.599 57.652 58.200 0.085 0.000 0.968 7 S CB 1.483 64.719 63.200 0.060 0.000 1.278 7 S HN -0.105 8.298 8.310 0.155 0.000 0.549 8 G N -0.055 108.780 108.800 0.059 0.000 2.635 8 G HA2 -0.138 nan 3.960 nan 0.000 0.264 8 G HA3 -0.138 nan 3.960 nan 0.000 0.264 8 G C -1.400 173.533 174.900 0.055 0.000 0.583 8 G CA 0.585 45.713 45.100 0.046 0.000 1.071 8 G HN 0.035 8.351 8.290 0.044 0.000 0.270 9 A N 3.002 125.857 122.820 0.058 0.000 1.482 9 A HA 0.089 nan 4.320 nan 0.000 0.243 9 A C -1.974 175.655 177.584 0.076 0.000 1.280 9 A CA -0.195 51.883 52.037 0.068 0.000 1.073 9 A CB 1.145 20.206 19.000 0.101 0.000 0.937 9 A HN -0.269 7.911 8.150 0.051 0.000 0.497 10 E N 0.806 121.038 120.200 0.052 0.000 3.770 10 E HA 0.174 nan 4.350 nan 0.000 0.331 10 E C -1.123 175.507 176.600 0.050 0.000 0.714 10 E CA -0.564 55.860 56.400 0.041 0.000 1.547 10 E CB 1.212 30.920 29.700 0.013 0.000 2.420 10 E HN -0.166 8.219 8.360 0.042 0.000 0.501 11 L N -1.039 120.209 121.223 0.042 0.000 2.307 11 L HA 0.367 nan 4.340 nan 0.000 0.282 11 L C -1.180 175.735 176.870 0.076 0.000 1.051 11 L CA -0.958 53.923 54.840 0.068 0.000 0.804 11 L CB 1.513 43.618 42.059 0.076 0.000 1.197 11 L HN -0.316 7.931 8.230 0.028 0.000 0.431 12 A N 6.835 129.708 122.820 0.089 0.000 2.486 12 A HA 0.457 nan 4.320 nan 0.000 0.300 12 A C -1.601 176.030 177.584 0.079 0.000 1.048 12 A CA -0.920 51.161 52.037 0.074 0.000 0.696 12 A CB 3.109 22.146 19.000 0.061 0.000 1.278 12 A HN 0.658 8.871 8.150 0.106 0.000 0.405 13 R N 1.132 121.670 120.500 0.063 0.000 2.698 13 R HA 0.031 nan 4.340 nan 0.000 0.266 13 R C -1.280 175.048 176.300 0.047 0.000 1.026 13 R CA -3.082 53.050 56.100 0.053 0.000 1.102 13 R CB -1.024 29.299 30.300 0.039 0.000 0.978 13 R HN 0.410 8.714 8.270 0.056 0.000 0.436 14 P HA -0.203 nan 4.420 nan 0.000 0.265 14 P C -0.358 176.957 177.300 0.025 0.000 1.222 14 P CA 0.534 63.655 63.100 0.036 0.000 0.767 14 P CB -0.400 31.317 31.700 0.028 0.000 0.801 15 G N 4.782 113.597 108.800 0.025 0.000 2.424 15 G HA2 -0.354 nan 3.960 nan 0.000 0.207 15 G HA3 -0.354 nan 3.960 nan 0.000 0.207 15 G C -0.168 174.738 174.900 0.010 0.000 1.061 15 G CA -0.209 44.899 45.100 0.014 0.000 0.657 15 G HN 0.630 8.862 8.290 0.032 0.077 0.508 16 A N 1.576 124.405 122.820 0.016 0.000 2.297 16 A HA 0.006 nan 4.320 nan 0.000 0.279 16 A C -1.421 176.173 177.584 0.016 0.000 1.219 16 A CA 0.635 52.681 52.037 0.015 0.000 0.827 16 A CB 0.360 19.373 19.000 0.022 0.000 1.129 16 A HN -0.459 7.634 8.150 0.021 0.070 0.511 17 S N -3.454 112.261 115.700 0.024 0.000 2.667 17 S HA 0.643 nan 4.470 nan 0.000 0.292 17 S C -1.690 172.949 174.600 0.065 0.000 1.126 17 S CA -1.013 57.211 58.200 0.041 0.000 0.881 17 S CB 3.389 66.606 63.200 0.029 0.000 1.132 17 S HN -0.182 8.144 8.310 0.025 0.000 0.492 18 V N -0.483 119.480 119.914 0.083 0.000 3.177 18 V HA 0.196 nan 4.120 nan 0.000 0.287 18 V C -3.027 173.045 176.094 -0.037 0.000 1.465 18 V CA -0.133 62.188 62.300 0.034 0.000 1.020 18 V CB 4.399 36.228 31.823 0.010 0.000 1.152 18 V HN 0.190 8.439 8.190 0.099 0.000 0.448 19 K N 4.808 125.113 120.400 -0.157 0.000 2.450 19 K HA 0.597 nan 4.320 nan 0.000 0.257 19 K C -0.902 175.597 176.600 -0.169 0.000 0.953 19 K CA -1.042 55.068 56.287 -0.296 0.000 0.844 19 K CB 1.468 33.627 32.500 -0.567 0.000 1.103 19 K HN 0.184 8.364 8.250 -0.116 0.000 0.429 20 M N 5.448 124.951 119.600 -0.163 0.000 2.423 20 M HA 0.381 nan 4.480 nan 0.000 0.335 20 M C -1.660 174.723 176.300 0.138 0.000 1.177 20 M CA -0.793 54.513 55.300 0.011 0.000 1.038 20 M CB 2.218 34.879 32.600 0.103 0.000 1.641 20 M HN -0.116 8.007 8.290 -0.277 0.000 0.455 21 S N -0.063 115.780 115.700 0.238 0.000 2.539 21 S HA 0.125 nan 4.470 nan 0.000 0.235 21 S C -1.112 173.638 174.600 0.250 0.000 1.326 21 S CA -1.626 56.738 58.200 0.274 0.000 1.183 21 S CB -0.268 63.005 63.200 0.122 0.000 1.073 21 S HN 0.061 8.483 8.310 0.188 0.000 0.480 22 c N 5.000 123.783 118.600 0.305 0.000 2.698 22 c HA -0.144 nan 4.570 nan 0.000 0.394 22 c C -0.402 173.675 174.090 -0.023 0.000 1.358 22 c CA -0.364 55.950 56.329 -0.027 0.000 1.428 22 c CB -1.454 40.771 42.510 -0.474 0.000 2.259 22 c HN 0.815 9.455 8.230 0.684 0.000 0.614 23 K N 8.054 128.435 120.400 -0.031 0.000 2.249 23 K HA 0.187 nan 4.320 nan 0.000 0.280 23 K C -1.627 174.897 176.600 -0.126 0.000 1.033 23 K CA -0.079 56.158 56.287 -0.082 0.000 0.946 23 K CB 1.274 33.742 32.500 -0.052 0.000 1.005 23 K HN 0.306 8.550 8.250 -0.009 0.000 0.469 24 A N 3.754 126.444 122.820 -0.217 0.000 2.387 24 A HA 0.777 nan 4.320 nan 0.000 0.298 24 A C -1.728 175.796 177.584 -0.101 0.000 1.165 24 A CA -1.751 50.189 52.037 -0.161 0.000 0.814 24 A CB 2.165 21.060 19.000 -0.176 0.000 1.357 24 A HN -0.295 7.668 8.150 -0.312 0.000 0.443 25 S N -2.406 113.307 115.700 0.023 0.000 2.688 25 S HA -0.001 nan 4.470 nan 0.000 0.269 25 S C -0.750 173.884 174.600 0.057 0.000 1.060 25 S CA 0.020 58.257 58.200 0.062 0.000 0.844 25 S CB 1.841 65.032 63.200 -0.014 0.000 1.095 25 S HN 0.128 8.465 8.310 0.046 0.000 0.466 26 G N 0.546 109.408 108.800 0.103 0.000 2.142 26 G HA2 -0.268 nan 3.960 nan 0.000 0.225 26 G HA3 -0.268 nan 3.960 nan 0.000 0.225 26 G C -2.112 172.908 174.900 0.200 0.000 1.015 26 G CA 1.278 46.399 45.100 0.035 0.000 0.716 26 G HN 0.480 8.839 8.290 0.116 0.000 0.508 27 Y N -5.930 114.410 120.300 0.067 0.000 3.113 27 Y HA -0.053 nan 4.550 nan 0.000 0.418 27 Y C -1.775 174.225 175.900 0.167 0.000 1.250 27 Y CA -3.007 55.169 58.100 0.126 0.000 1.142 27 Y CB -0.615 37.946 38.460 0.168 0.000 2.347 27 Y HN -0.659 7.920 8.280 0.498 0.000 0.405 28 T N -0.595 113.998 114.554 0.065 0.000 2.739 28 T HA 0.203 nan 4.350 nan 0.000 0.298 28 T C 0.338 174.891 174.700 -0.245 0.000 0.929 28 T CA -1.045 61.020 62.100 -0.059 0.000 1.014 28 T CB -0.303 68.570 68.868 0.007 0.000 0.914 28 T HN -0.074 8.317 8.240 0.251 0.000 0.509 29 F N 7.277 126.977 119.950 -0.416 0.000 2.060 29 F HA -0.247 nan 4.527 nan 0.000 0.295 29 F C 1.114 176.830 175.800 -0.141 0.000 1.120 29 F CA 1.693 59.489 58.000 -0.341 0.000 1.205 29 F CB 0.098 38.999 39.000 -0.165 0.000 0.986 29 F HN 0.270 8.585 8.300 0.025 0.000 0.470 30 T N -6.352 108.129 114.554 -0.122 0.000 2.969 30 T HA -0.273 nan 4.350 nan 0.000 0.271 30 T C 0.675 175.230 174.700 -0.242 0.000 1.127 30 T CA 2.231 64.193 62.100 -0.231 0.000 1.102 30 T CB -0.933 67.865 68.868 -0.117 0.000 0.855 30 T HN 0.505 8.773 8.240 0.047 0.000 0.536 31 T N -3.082 111.315 114.554 -0.262 0.000 3.134 31 T HA 0.175 nan 4.350 nan 0.000 0.260 31 T C -0.797 173.563 174.700 -0.568 0.000 1.027 31 T CA -0.362 61.510 62.100 -0.381 0.000 0.913 31 T CB 0.224 68.844 68.868 -0.413 0.000 1.046 31 T HN -0.450 7.574 8.240 -0.214 0.088 0.553 32 Y N 1.363 121.559 120.300 -0.173 0.000 2.462 32 Y HA 0.145 nan 4.550 nan 0.000 0.346 32 Y C -0.825 175.006 175.900 -0.116 0.000 0.976 32 Y CA -1.228 56.813 58.100 -0.099 0.000 1.044 32 Y CB 3.596 42.044 38.460 -0.022 0.000 1.230 32 Y HN -0.207 7.779 8.280 -0.208 0.169 0.455 33 T N -0.333 114.353 114.554 0.220 0.000 2.856 33 T HA 0.298 nan 4.350 nan 0.000 0.292 33 T C -1.512 173.330 174.700 0.236 0.000 0.980 33 T CA -0.999 61.208 62.100 0.178 0.000 1.091 33 T CB 0.414 69.484 68.868 0.337 0.000 0.936 33 T HN 0.415 8.857 8.240 0.337 0.000 0.503 34 I N 5.140 125.789 120.570 0.132 0.000 2.512 34 I HA 0.289 nan 4.170 nan 0.000 0.287 34 I C -1.588 174.689 176.117 0.267 0.000 1.069 34 I CA -0.398 61.035 61.300 0.221 0.000 1.056 34 I CB 3.497 41.603 38.000 0.178 0.000 1.229 34 I HN 0.424 8.602 8.210 -0.054 0.000 0.429 35 H N 6.367 125.597 119.070 0.266 0.000 2.748 35 H HA 0.388 nan 4.556 nan 0.000 0.288 35 H C -1.035 174.405 175.328 0.187 0.000 1.539 35 H CA -2.095 54.191 56.048 0.396 0.000 1.577 35 H CB 1.683 31.729 29.762 0.473 0.000 1.721 35 H HN 0.200 8.954 8.280 0.790 0.000 0.869 36 W N -4.079 117.363 121.300 0.235 0.000 3.256 36 W HA 0.213 nan 4.660 nan 0.000 0.324 36 W C -1.785 174.766 176.519 0.053 0.000 1.196 36 W CA -0.185 57.214 57.345 0.088 0.000 1.206 36 W CB 3.622 33.063 29.460 -0.032 0.000 1.385 36 W HN 0.060 8.598 8.180 0.597 0.000 0.522 37 I N 0.822 121.598 120.570 0.343 0.000 2.994 37 I HA 0.721 nan 4.170 nan 0.000 0.306 37 I C -2.328 173.912 176.117 0.206 0.000 1.195 37 I CA -1.565 59.890 61.300 0.258 0.000 1.001 37 I CB 4.786 42.961 38.000 0.291 0.000 1.244 37 I HN -0.314 8.121 8.210 0.376 0.000 0.437 38 K N 0.426 120.863 120.400 0.062 0.000 2.439 38 K HA 0.858 nan 4.320 nan 0.000 0.260 38 K C -2.508 173.974 176.600 -0.197 0.000 1.032 38 K CA -1.897 54.258 56.287 -0.221 0.000 0.882 38 K CB 3.844 36.119 32.500 -0.375 0.000 1.420 38 K HN 0.696 9.008 8.250 0.103 0.000 0.455 39 Q N -0.621 118.990 119.800 -0.315 0.000 2.313 39 Q HA 0.353 nan 4.340 nan 0.000 0.260 39 Q C -2.029 173.862 176.000 -0.182 0.000 0.972 39 Q CA 0.161 55.858 55.803 -0.175 0.000 0.886 39 Q CB 3.864 32.510 28.738 -0.153 0.000 1.373 39 Q HN -0.081 7.904 8.270 -0.474 0.000 0.416 40 R N 5.110 125.551 120.500 -0.098 0.000 2.596 40 R HA 0.581 nan 4.340 nan 0.000 0.267 40 R C -2.518 173.765 176.300 -0.028 0.000 1.026 40 R CA -2.929 53.129 56.100 -0.069 0.000 1.087 40 R CB 0.141 30.421 30.300 -0.032 0.000 1.132 40 R HN 0.426 8.661 8.270 -0.058 0.000 0.531 41 P HA -0.248 nan 4.420 nan 0.000 0.252 41 P C -0.343 176.969 177.300 0.021 0.000 1.136 41 P CA 1.550 64.661 63.100 0.018 0.000 0.778 41 P CB 0.009 31.732 31.700 0.039 0.000 0.722 42 G N 3.384 112.197 108.800 0.021 0.000 2.321 42 G HA2 -0.276 nan 3.960 nan 0.000 0.287 42 G HA3 -0.276 nan 3.960 nan 0.000 0.287 42 G C -0.456 174.458 174.900 0.023 0.000 1.018 42 G CA 0.386 45.501 45.100 0.024 0.000 0.855 42 G HN 0.315 8.617 8.290 0.020 0.000 0.507 43 Q N -1.241 118.570 119.800 0.018 0.000 2.527 43 Q HA 0.296 nan 4.340 nan 0.000 0.220 43 Q C 0.184 176.202 176.000 0.029 0.000 1.014 43 Q CA -1.479 54.338 55.803 0.023 0.000 0.978 43 Q CB 1.635 30.385 28.738 0.019 0.000 1.245 43 Q HN -0.057 8.190 8.270 0.010 0.029 0.513 44 G N -1.020 107.806 108.800 0.042 0.000 2.532 44 G HA2 0.327 nan 3.960 nan 0.000 0.291 44 G HA3 0.327 nan 3.960 nan 0.000 0.291 44 G C -1.757 173.188 174.900 0.074 0.000 1.349 44 G CA -0.954 44.182 45.100 0.059 0.000 1.038 44 G HN 0.005 8.322 8.290 0.044 0.000 0.518 45 L N -0.899 120.392 121.223 0.112 0.000 2.276 45 L HA 0.062 nan 4.340 nan 0.000 0.286 45 L C -1.014 175.969 176.870 0.187 0.000 1.061 45 L CA -0.177 54.760 54.840 0.163 0.000 0.807 45 L CB 0.976 43.182 42.059 0.244 0.000 1.177 45 L HN -0.078 8.218 8.230 0.111 0.000 0.429 46 E N 5.670 125.975 120.200 0.175 0.000 2.114 46 E HA 0.261 nan 4.350 nan 0.000 0.266 46 E C -1.655 175.098 176.600 0.255 0.000 0.896 46 E CA -2.160 54.367 56.400 0.212 0.000 0.750 46 E CB 2.827 32.622 29.700 0.159 0.000 1.121 46 E HN 0.359 8.797 8.360 0.129 0.000 0.413 47 W N 7.906 129.306 121.300 0.166 0.000 2.181 47 W HA -0.141 nan 4.660 nan 0.000 0.335 47 W C -1.454 175.187 176.519 0.203 0.000 1.310 47 W CA 1.488 58.935 57.345 0.170 0.000 1.226 47 W CB 0.784 30.343 29.460 0.165 0.000 1.155 47 W HN 0.317 8.786 8.180 0.481 0.000 0.565 48 I N 1.686 121.693 120.570 -0.938 0.000 3.621 48 I HA 0.475 nan 4.170 nan 0.000 0.208 48 I C -0.203 175.128 176.117 -1.310 0.000 0.501 48 I CA -1.181 59.353 61.300 -1.277 0.000 3.078 48 I CB 1.551 38.664 38.000 -1.478 0.000 1.484 48 I HN -0.201 7.542 8.210 -0.779 0.000 0.533 49 G N -2.267 106.091 108.800 -0.735 0.000 2.518 49 G HA2 -0.087 nan 3.960 nan 0.000 0.284 49 G HA3 -0.087 nan 3.960 nan 0.000 0.284 49 G C -2.546 172.333 174.900 -0.035 0.000 1.362 49 G CA 0.118 44.981 45.100 -0.395 0.000 1.065 49 G HN -0.233 7.597 8.290 -0.765 0.000 0.561 50 Y N -3.310 116.928 120.300 -0.104 0.000 2.132 50 Y HA -0.059 nan 4.550 nan 0.000 0.315 50 Y C -2.738 173.125 175.900 -0.061 0.000 1.344 50 Y CA -1.306 56.821 58.100 0.046 0.000 1.491 50 Y CB 0.483 39.102 38.460 0.266 0.000 1.284 50 Y HN -0.484 7.633 8.280 -0.271 0.000 0.394 51 I N 5.358 125.471 120.570 -0.761 0.000 4.771 51 I HA 0.536 nan 4.170 nan 0.000 0.197 51 I C -1.938 173.545 176.117 -1.057 0.000 1.440 51 I CA -2.842 58.042 61.300 -0.692 0.000 1.385 51 I CB 1.052 38.860 38.000 -0.319 0.000 1.556 51 I HN -0.269 7.663 8.210 -0.462 0.000 0.583 52 P HA -0.133 nan 4.420 nan 0.000 0.199 52 P C 0.840 177.985 177.300 -0.259 0.000 1.118 52 P CA 2.558 65.512 63.100 -0.242 0.000 0.913 52 P CB 0.250 31.831 31.700 -0.198 0.000 0.738 53 S N -4.113 111.449 115.700 -0.231 0.000 2.377 53 S HA -0.282 nan 4.470 nan 0.000 0.224 53 S C 0.666 175.148 174.600 -0.197 0.000 1.042 53 S CA 2.974 61.053 58.200 -0.202 0.000 1.086 53 S CB -0.143 62.939 63.200 -0.197 0.000 0.995 53 S HN 0.161 8.335 8.310 -0.226 0.000 0.428 54 S N -3.642 111.922 115.700 -0.226 0.000 4.692 54 S HA -0.113 nan 4.470 nan 0.000 0.042 54 S C -0.284 174.202 174.600 -0.190 0.000 0.872 54 S CA -0.267 57.818 58.200 -0.192 0.000 0.897 54 S CB 0.201 63.324 63.200 -0.129 0.000 0.342 54 S HN -0.456 7.772 8.310 -0.276 -0.083 0.804 55 V N 1.206 120.948 119.914 -0.286 0.000 2.259 55 V HA -0.274 nan 4.120 nan 0.000 0.226 55 V C 0.143 176.123 176.094 -0.190 0.000 1.016 55 V CA 2.405 64.515 62.300 -0.317 0.000 1.000 55 V CB 0.123 31.574 31.823 -0.620 0.000 0.647 55 V HN -0.743 7.245 8.190 -0.337 0.000 0.466 56 Y N -3.884 116.403 120.300 -0.022 0.000 2.550 56 Y HA -0.074 nan 4.550 nan 0.000 0.343 56 Y C -0.479 175.393 175.900 -0.046 0.000 1.245 56 Y CA -0.647 57.461 58.100 0.014 0.000 1.462 56 Y CB 0.416 38.923 38.460 0.079 0.000 1.340 56 Y HN -0.217 7.297 8.280 -1.277 0.000 0.604 57 T N 3.042 117.713 114.554 0.195 0.000 3.686 57 T HA -0.006 nan 4.350 nan 0.000 0.248 57 T C -1.461 173.356 174.700 0.195 0.000 1.090 57 T CA -0.382 61.754 62.100 0.058 0.000 1.659 57 T CB 0.016 68.919 68.868 0.058 0.000 0.780 57 T HN -0.010 8.400 8.240 0.283 0.000 0.632 58 N N 3.576 122.481 118.700 0.342 0.000 2.416 58 N HA -0.047 nan 4.740 nan 0.000 0.265 58 N C -0.568 175.231 175.510 0.481 0.000 1.195 58 N CA -0.131 53.202 53.050 0.471 0.000 0.943 58 N CB -0.038 38.781 38.487 0.553 0.000 1.115 58 N HN -0.209 8.422 8.380 0.419 0.000 0.481 59 Y N 3.501 123.970 120.300 0.281 0.000 2.771 59 Y HA 0.072 nan 4.550 nan 0.000 0.359 59 Y C -1.278 174.692 175.900 0.116 0.000 1.247 59 Y CA -0.682 57.539 58.100 0.201 0.000 1.324 59 Y CB 1.973 40.520 38.460 0.145 0.000 1.539 59 Y HN -0.443 8.209 8.280 0.620 0.000 0.698 60 N N -3.190 115.507 118.700 -0.005 0.000 2.961 60 N HA 0.053 nan 4.740 nan 0.000 0.245 60 N C 0.190 175.081 175.510 -1.031 0.000 1.404 60 N CA -0.454 52.359 53.050 -0.396 0.000 0.880 60 N CB 2.583 41.058 38.487 -0.019 0.000 1.461 60 N HN -0.191 8.169 8.380 -0.032 0.000 0.510 61 Q N 2.781 122.288 119.800 -0.487 0.000 1.964 61 Q HA -0.472 nan 4.340 nan 0.000 0.239 61 Q C 1.698 177.415 176.000 -0.472 0.000 1.066 61 Q CA 4.111 59.693 55.803 -0.367 0.000 0.907 61 Q CB -0.679 27.968 28.738 -0.152 0.000 1.030 61 Q HN 0.587 8.718 8.270 -0.231 0.000 0.435 62 R N -1.095 119.178 120.500 -0.378 0.000 2.417 62 R HA -0.241 nan 4.340 nan 0.000 0.220 62 R C 0.660 176.958 176.300 -0.004 0.000 1.128 62 R CA 1.927 57.970 56.100 -0.094 0.000 1.048 62 R CB -0.815 29.600 30.300 0.192 0.000 0.835 62 R HN 0.392 8.496 8.270 -0.276 0.000 0.483 63 F N -8.782 111.162 119.950 -0.011 0.000 2.993 63 F HA 0.330 nan 4.527 nan 0.000 0.338 63 F C -0.973 174.778 175.800 -0.082 0.000 1.199 63 F CA -2.697 55.284 58.000 -0.032 0.000 1.069 63 F CB -0.060 38.929 39.000 -0.017 0.000 1.294 63 F HN -0.157 7.273 8.300 -1.271 0.107 0.513 64 K N 4.570 124.770 120.400 -0.334 0.000 2.489 64 K HA -0.213 nan 4.320 nan 0.000 0.278 64 K C 0.142 176.591 176.600 -0.251 0.000 1.000 64 K CA 1.456 57.561 56.287 -0.304 0.000 1.012 64 K CB -0.226 32.124 32.500 -0.251 0.000 0.903 64 K HN -0.395 7.579 8.250 -0.460 0.000 0.485 65 D N 0.003 120.191 120.400 -0.353 0.000 3.044 65 D HA -0.207 nan 4.640 nan 0.000 0.223 65 D C -0.038 176.160 176.300 -0.170 0.000 1.191 65 D CA 2.088 55.932 54.000 -0.260 0.000 0.881 65 D CB -0.482 40.210 40.800 -0.180 0.000 1.115 65 D HN 0.536 8.581 8.370 -0.542 0.000 0.408 66 K N -8.200 112.122 120.400 -0.131 0.000 2.440 66 K HA 0.164 nan 4.320 nan 0.000 0.207 66 K C -1.891 174.688 176.600 -0.035 0.000 1.112 66 K CA -0.432 55.814 56.287 -0.070 0.000 1.036 66 K CB 1.742 34.220 32.500 -0.037 0.000 0.935 66 K HN -0.436 7.642 8.250 -0.143 0.086 0.564 67 A N -0.811 122.008 122.820 -0.003 0.000 2.398 67 A HA 0.367 nan 4.320 nan 0.000 0.301 67 A C -1.737 175.940 177.584 0.155 0.000 1.041 67 A CA -0.613 51.453 52.037 0.048 0.000 0.711 67 A CB 2.396 21.444 19.000 0.079 0.000 1.240 67 A HN -0.680 7.443 8.150 -0.044 0.000 0.420 68 T N 3.955 118.596 114.554 0.145 0.000 2.809 68 T HA 0.257 nan 4.350 nan 0.000 0.284 68 T C -0.963 173.810 174.700 0.122 0.000 0.992 68 T CA -0.567 61.692 62.100 0.265 0.000 0.957 68 T CB 1.382 70.336 68.868 0.143 0.000 0.942 68 T HN 0.013 8.247 8.240 0.080 0.054 0.439 69 L N 8.765 130.028 121.223 0.067 0.000 2.288 69 L HA 0.468 nan 4.340 nan 0.000 0.283 69 L C -1.516 175.311 176.870 -0.071 0.000 1.072 69 L CA -0.532 54.207 54.840 -0.169 0.000 0.862 69 L CB 0.515 42.342 42.059 -0.387 0.000 1.245 69 L HN -0.012 8.373 8.230 0.258 0.000 0.432 70 T N 4.245 118.786 114.554 -0.021 0.000 2.865 70 T HA 0.226 nan 4.350 nan 0.000 0.302 70 T C -1.355 173.367 174.700 0.036 0.000 1.078 70 T CA -1.022 61.085 62.100 0.013 0.000 0.942 70 T CB 1.704 70.590 68.868 0.030 0.000 1.387 70 T HN -0.181 8.035 8.240 -0.041 0.000 0.557 71 R N -2.717 117.809 120.500 0.044 0.000 2.741 71 R HA 0.182 nan 4.340 nan 0.000 0.276 71 R C -2.161 174.187 176.300 0.080 0.000 1.028 71 R CA 0.242 56.385 56.100 0.072 0.000 0.865 71 R CB 3.112 33.392 30.300 -0.033 0.000 1.268 71 R HN -0.025 8.266 8.270 0.034 0.000 0.475 72 D N 0.408 120.897 120.400 0.148 0.000 3.120 72 D HA 0.164 nan 4.640 nan 0.000 0.331 72 D C 0.033 176.449 176.300 0.193 0.000 1.595 72 D CA -0.549 53.529 54.000 0.131 0.000 0.771 72 D CB 0.380 41.252 40.800 0.120 0.000 1.274 72 D HN 0.097 8.616 8.370 0.248 0.000 0.503 73 R N -1.157 119.430 120.500 0.145 0.000 2.405 73 R HA -0.519 nan 4.340 nan 0.000 0.255 73 R C 1.947 178.391 176.300 0.239 0.000 1.056 73 R CA 3.180 59.366 56.100 0.143 0.000 0.949 73 R CB -0.929 29.303 30.300 -0.113 0.000 0.909 73 R HN 0.456 8.738 8.270 0.021 0.000 0.466 74 S N 0.731 116.505 115.700 0.122 0.000 2.365 74 S HA -0.252 nan 4.470 nan 0.000 0.221 74 S C 0.780 175.439 174.600 0.099 0.000 1.037 74 S CA 2.759 61.011 58.200 0.086 0.000 1.060 74 S CB -0.249 62.981 63.200 0.050 0.000 0.974 74 S HN 0.148 8.466 8.310 0.085 0.044 0.427 75 S N 1.874 117.632 115.700 0.097 0.000 2.489 75 S HA 0.227 nan 4.470 nan 0.000 0.237 75 S C -0.638 173.977 174.600 0.025 0.000 1.220 75 S CA -0.771 57.462 58.200 0.055 0.000 1.231 75 S CB 0.104 63.324 63.200 0.034 0.000 0.900 75 S HN -0.503 7.870 8.310 0.105 0.000 0.492 76 N N -0.373 118.343 118.700 0.026 0.000 2.705 76 N HA -0.415 nan 4.740 nan 0.000 0.302 76 N C -1.693 173.562 175.510 -0.425 0.000 1.168 76 N CA 1.473 54.286 53.050 -0.396 0.000 0.760 76 N CB -0.317 37.895 38.487 -0.457 0.000 0.986 76 N HN -0.385 8.006 8.380 0.150 0.078 0.568 77 T N -3.368 111.088 114.554 -0.163 0.000 3.225 77 T HA 0.346 nan 4.350 nan 0.000 0.356 77 T C -2.774 172.135 174.700 0.348 0.000 1.460 77 T CA -0.523 61.594 62.100 0.029 0.000 1.126 77 T CB 2.911 71.816 68.868 0.062 0.000 1.321 77 T HN -0.564 7.912 8.240 0.392 0.000 0.478 78 A N 4.859 127.885 122.820 0.344 0.000 2.299 78 A HA 0.748 nan 4.320 nan 0.000 0.332 78 A C -1.817 176.046 177.584 0.466 0.000 1.131 78 A CA -2.025 50.282 52.037 0.450 0.000 0.844 78 A CB 2.335 21.611 19.000 0.460 0.000 1.251 78 A HN -0.030 8.253 8.150 0.222 0.000 0.486 79 N N -2.231 116.719 118.700 0.416 0.000 2.647 79 N HA 0.636 nan 4.740 nan 0.000 0.266 79 N C -1.878 173.441 175.510 -0.319 0.000 1.373 79 N CA -0.578 52.557 53.050 0.142 0.000 0.807 79 N CB 4.353 42.853 38.487 0.022 0.000 1.513 79 N HN -0.236 8.378 8.380 0.390 0.000 0.505 80 I N -1.111 119.133 120.570 -0.544 0.000 2.649 80 I HA 0.147 nan 4.170 nan 0.000 0.289 80 I C -2.471 173.416 176.117 -0.384 0.000 1.222 80 I CA -0.854 60.018 61.300 -0.713 0.000 1.046 80 I CB 4.214 41.409 38.000 -1.341 0.000 1.272 80 I HN 0.013 7.997 8.210 -0.375 0.000 0.425 81 H N 6.769 125.674 119.070 -0.275 0.000 2.524 81 H HA 0.803 nan 4.556 nan 0.000 0.353 81 H C -1.319 173.914 175.328 -0.159 0.000 1.136 81 H CA -2.211 53.733 56.048 -0.173 0.000 1.193 81 H CB 3.352 33.056 29.762 -0.096 0.000 1.558 81 H HN 0.273 8.456 8.280 -0.098 0.038 0.515 82 L N 4.503 125.736 121.223 0.016 0.000 2.845 82 L HA 0.109 nan 4.340 nan 0.000 0.253 82 L C -1.794 175.101 176.870 0.041 0.000 0.959 82 L CA -0.265 54.596 54.840 0.035 0.000 1.001 82 L CB 2.624 44.707 42.059 0.040 0.000 1.374 82 L HN 0.586 8.684 8.230 0.011 0.139 0.469 83 T N -0.300 114.283 114.554 0.048 0.000 2.832 83 T HA 0.411 nan 4.350 nan 0.000 0.296 83 T C 1.402 176.138 174.700 0.059 0.000 0.968 83 T CA -0.917 61.210 62.100 0.046 0.000 1.107 83 T CB 0.878 69.772 68.868 0.045 0.000 0.916 83 T HN 0.108 8.583 8.240 0.055 -0.203 0.517 84 S N 3.327 119.058 115.700 0.052 0.000 2.434 84 S HA -0.471 nan 4.470 nan 0.000 0.243 84 S C 0.900 175.539 174.600 0.066 0.000 1.045 84 S CA 2.834 61.069 58.200 0.059 0.000 1.019 84 S CB -0.437 62.789 63.200 0.045 0.000 0.811 84 S HN 0.640 8.975 8.310 0.041 0.000 0.485 85 D N -3.550 116.888 120.400 0.063 0.000 2.346 85 D HA -0.080 nan 4.640 nan 0.000 0.248 85 D C 0.316 176.668 176.300 0.087 0.000 1.173 85 D CA 1.180 55.220 54.000 0.067 0.000 0.878 85 D CB -1.444 39.392 40.800 0.059 0.000 0.919 85 D HN 0.337 8.687 8.370 0.057 0.055 0.513 86 D N -1.641 118.823 120.400 0.106 0.000 2.407 86 D HA 0.162 nan 4.640 nan 0.000 0.208 86 D C -0.533 175.866 176.300 0.164 0.000 1.083 86 D CA 0.345 54.440 54.000 0.159 0.000 0.844 86 D CB 0.806 41.707 40.800 0.169 0.000 0.967 86 D HN -0.272 8.026 8.370 0.097 0.130 0.506 87 S N 1.400 117.163 115.700 0.105 0.000 2.509 87 S HA -0.206 nan 4.470 nan 0.000 0.287 87 S C -1.402 173.193 174.600 -0.009 0.000 1.248 87 S CA 1.564 59.813 58.200 0.081 0.000 1.089 87 S CB -0.376 62.874 63.200 0.084 0.000 0.900 87 S HN -0.707 7.604 8.310 0.094 0.056 0.496 88 A N 4.586 127.351 122.820 -0.092 0.000 2.552 88 A HA 0.250 nan 4.320 nan 0.000 0.308 88 A C -3.164 174.226 177.584 -0.323 0.000 1.114 88 A CA -0.403 51.477 52.037 -0.261 0.000 0.610 88 A CB 1.666 20.400 19.000 -0.444 0.000 1.402 88 A HN -0.454 7.691 8.150 -0.008 0.000 0.563 89 V N -1.870 117.790 119.914 -0.422 0.000 2.555 89 V HA 0.740 nan 4.120 nan 0.000 0.302 89 V C -2.166 173.621 176.094 -0.511 0.000 1.038 89 V CA -2.557 59.569 62.300 -0.289 0.000 0.887 89 V CB 2.824 34.544 31.823 -0.173 0.000 0.991 89 V HN -0.368 7.556 8.190 -0.444 0.000 0.434 90 Y N 6.140 126.439 120.300 -0.000 0.000 2.334 90 Y HA 0.494 nan 4.550 nan 0.000 0.336 90 Y C -0.363 175.671 175.900 0.224 0.000 0.960 90 Y CA -1.925 56.234 58.100 0.098 0.000 1.164 90 Y CB 1.255 39.880 38.460 0.275 0.000 1.155 90 Y HN 0.667 8.969 8.280 0.203 0.100 0.478 91 Y N 4.554 125.037 120.300 0.305 0.000 2.370 91 Y HA 0.088 nan 4.550 nan 0.000 0.377 91 Y C 0.185 176.007 175.900 -0.129 0.000 1.371 91 Y CA -1.841 56.352 58.100 0.154 0.000 1.756 91 Y CB 1.298 39.938 38.460 0.300 0.000 1.693 91 Y HN 0.563 8.796 8.280 0.077 0.093 0.595 92 c N -2.118 116.438 118.600 -0.073 0.000 3.080 92 c HA 0.252 nan 4.570 nan 0.000 0.388 92 c C -2.163 171.745 174.090 -0.303 0.000 1.079 92 c CA -0.844 55.165 56.329 -0.534 0.000 1.289 92 c CB 0.485 42.456 42.510 -0.898 0.000 1.702 92 c HN -0.061 8.245 8.230 0.127 0.000 0.516 93 V N 2.461 122.184 119.914 -0.318 0.000 4.251 93 V HA 0.510 nan 4.120 nan 0.000 0.277 93 V C -1.487 174.545 176.094 -0.103 0.000 1.292 93 V CA -1.449 60.641 62.300 -0.350 0.000 0.841 93 V CB 1.914 33.245 31.823 -0.820 0.000 1.273 93 V HN 0.270 8.286 8.190 -0.289 0.000 0.441 94 R N -2.509 117.939 120.500 -0.088 0.000 2.633 94 R HA 0.247 nan 4.340 nan 0.000 0.256 94 R C -1.722 174.607 176.300 0.049 0.000 1.131 94 R CA -0.826 55.326 56.100 0.087 0.000 0.994 94 R CB 2.850 33.178 30.300 0.047 0.000 1.261 94 R HN -0.171 7.943 8.270 -0.260 0.000 0.446 95 E N 5.010 125.364 120.200 0.256 0.000 2.973 95 E HA -0.137 nan 4.350 nan 0.000 0.279 95 E C 0.254 176.914 176.600 0.100 0.000 1.473 95 E CA 0.690 57.215 56.400 0.207 0.000 1.251 95 E CB 0.151 30.058 29.700 0.346 0.000 1.063 95 E HN 0.246 8.715 8.360 0.386 0.122 0.685 96 G N -1.589 107.262 108.800 0.086 0.000 2.481 96 G HA2 -0.156 nan 3.960 nan 0.000 0.200 96 G HA3 -0.156 nan 3.960 nan 0.000 0.200 96 G C -0.858 174.047 174.900 0.008 0.000 1.012 96 G CA -0.036 45.101 45.100 0.063 0.000 0.676 96 G HN 0.230 8.572 8.290 0.087 0.000 0.488 97 E N -2.408 117.777 120.200 -0.026 0.000 2.555 97 E HA -0.067 nan 4.350 nan 0.000 0.107 97 E C -1.302 175.249 176.600 -0.081 0.000 0.837 97 E CA 0.056 56.428 56.400 -0.048 0.000 1.480 97 E CB 0.175 29.862 29.700 -0.023 0.000 0.977 97 E HN -0.037 8.158 8.360 -0.031 0.146 0.367 102 Y N 0.263 120.591 120.300 0.046 0.000 2.717 102 Y HA 0.162 nan 4.550 nan 0.000 0.329 102 Y C -1.107 174.831 175.900 0.064 0.000 1.017 102 Y CA -2.452 55.684 58.100 0.060 0.000 1.275 102 Y CB -1.224 37.179 38.460 -0.095 0.000 1.109 102 Y HN -0.268 7.894 8.280 -0.196 0.000 0.511 103 W N 2.351 123.649 121.300 -0.003 0.000 2.251 103 W HA 0.041 nan 4.660 nan 0.000 0.329 103 W C 0.034 176.443 176.519 -0.183 0.000 1.234 103 W CA -1.291 55.979 57.345 -0.125 0.000 1.228 103 W CB 0.393 29.707 29.460 -0.243 0.000 1.135 103 W HN -0.365 8.372 8.180 0.927 0.000 0.576 104 G N 0.024 108.845 108.800 0.035 0.000 2.494 104 G HA2 0.158 nan 3.960 nan 0.000 0.270 104 G HA3 0.158 nan 3.960 nan 0.000 0.270 104 G C -1.333 173.522 174.900 -0.076 0.000 1.423 104 G CA -0.716 44.363 45.100 -0.035 0.000 1.055 104 G HN -0.409 7.905 8.290 0.041 0.000 0.536 105 Q N -0.352 119.435 119.800 -0.022 0.000 1.969 105 Q HA -0.108 nan 4.340 nan 0.000 0.198 105 Q C 0.169 176.257 176.000 0.148 0.000 0.978 105 Q CA 0.497 56.303 55.803 0.005 0.000 0.830 105 Q CB 0.483 29.231 28.738 0.016 0.000 0.896 105 Q HN 0.099 8.456 8.270 -0.011 -0.094 0.431 106 G N -2.726 106.214 108.800 0.233 0.000 2.841 106 G HA2 -0.154 nan 3.960 nan 0.000 0.684 106 G HA3 -0.154 nan 3.960 nan 0.000 0.684 106 G C -1.797 173.237 174.900 0.223 0.000 1.273 106 G CA -0.832 44.491 45.100 0.372 0.000 0.811 106 G HN -0.532 7.851 8.290 0.154 0.000 0.631 107 T N 3.099 117.792 114.554 0.231 0.000 2.856 107 T HA 0.303 nan 4.350 nan 0.000 0.283 107 T C -0.776 174.023 174.700 0.165 0.000 1.008 107 T CA -0.885 61.323 62.100 0.180 0.000 0.997 107 T CB 2.637 71.623 68.868 0.197 0.000 0.992 107 T HN -0.301 8.117 8.240 0.296 0.000 0.454 108 T N 6.090 120.707 114.554 0.104 0.000 2.756 108 T HA 0.605 nan 4.350 nan 0.000 0.290 108 T C -0.498 174.257 174.700 0.091 0.000 0.985 108 T CA -0.225 61.916 62.100 0.069 0.000 0.955 108 T CB 0.504 69.384 68.868 0.020 0.000 0.930 108 T HN 0.309 8.601 8.240 0.086 0.000 0.451 109 V N 1.882 121.879 119.914 0.138 0.000 2.837 109 V HA 0.859 nan 4.120 nan 0.000 0.310 109 V C -1.084 175.075 176.094 0.109 0.000 1.059 109 V CA -3.053 59.337 62.300 0.149 0.000 1.004 109 V CB 1.336 33.308 31.823 0.248 0.000 1.045 109 V HN 0.802 9.083 8.190 0.151 0.000 0.465 110 T N 0.301 114.918 114.554 0.105 0.000 3.066 110 T HA 0.351 nan 4.350 nan 0.000 0.318 110 T C -1.086 173.693 174.700 0.133 0.000 0.979 110 T CA -0.840 61.328 62.100 0.113 0.000 1.025 110 T CB 0.573 69.497 68.868 0.093 0.000 1.002 110 T HN 0.184 8.486 8.240 0.103 0.000 0.453 111 V N 4.455 124.444 119.914 0.126 0.000 2.352 111 V HA 0.342 nan 4.120 nan 0.000 0.253 111 V C -0.702 175.465 176.094 0.121 0.000 1.083 111 V CA -0.100 62.267 62.300 0.112 0.000 0.993 111 V CB -2.047 29.833 31.823 0.094 0.000 1.111 111 V HN 0.453 8.715 8.190 0.121 0.000 0.490 112 S N 5.655 121.441 115.700 0.143 0.000 2.548 112 S HA 0.337 nan 4.470 nan 0.000 0.276 112 S C -0.347 174.309 174.600 0.093 0.000 1.129 112 S CA -1.569 56.716 58.200 0.142 0.000 0.931 112 S CB 2.430 65.802 63.200 0.286 0.000 1.068 112 S HN -0.016 8.380 8.310 0.144 0.000 0.480 113 S N 5.769 121.482 115.700 0.022 0.000 2.561 113 S HA -0.026 nan 4.470 nan 0.000 0.225 113 S C 0.286 174.861 174.600 -0.041 0.000 0.977 113 S CA 0.391 58.588 58.200 -0.005 0.000 0.926 113 S CB -0.022 63.163 63.200 -0.025 0.000 0.769 113 S HN 0.454 8.767 8.310 0.005 0.000 0.533 114 A N 2.310 125.066 122.820 -0.107 0.000 2.366 114 A HA -0.047 nan 4.320 nan 0.000 0.249 114 A C -1.460 176.105 177.584 -0.032 0.000 1.084 114 A CA 0.009 51.902 52.037 -0.239 0.000 0.794 114 A CB 0.843 19.334 19.000 -0.848 0.000 1.034 114 A HN -0.747 7.272 8.150 -0.091 0.076 0.491 115 K N 0.276 120.659 120.400 -0.028 0.000 2.130 115 K HA 0.098 nan 4.320 nan 0.000 0.268 115 K C -0.149 176.579 176.600 0.214 0.000 0.983 115 K CA -0.850 55.490 56.287 0.087 0.000 0.893 115 K CB 1.108 33.633 32.500 0.043 0.000 1.066 115 K HN 0.058 8.236 8.250 -0.120 0.000 0.450 116 T N 5.226 119.920 114.554 0.233 0.000 2.759 116 T HA -0.077 nan 4.350 nan 0.000 0.273 116 T C -0.287 174.565 174.700 0.253 0.000 0.938 116 T CA 1.000 63.265 62.100 0.276 0.000 1.197 116 T CB -0.784 68.180 68.868 0.161 0.000 0.887 116 T HN 0.211 8.555 8.240 0.173 0.000 0.540 117 T N 5.129 119.877 114.554 0.324 0.000 2.756 117 T HA 0.448 nan 4.350 nan 0.000 0.290 117 T C -2.015 172.845 174.700 0.267 0.000 0.985 117 T CA -3.750 58.495 62.100 0.241 0.000 0.955 117 T CB 0.118 69.093 68.868 0.178 0.000 0.930 117 T HN -0.145 8.268 8.240 0.440 0.091 0.451 118 P HA 0.278 nan 4.420 nan 0.000 0.271 118 P C -1.471 175.878 177.300 0.082 0.000 1.216 118 P CA -2.026 61.188 63.100 0.190 0.000 0.771 118 P CB -0.468 31.324 31.700 0.153 0.000 0.864 119 P HA 0.094 nan 4.420 nan 0.000 0.323 119 P C -1.362 175.891 177.300 -0.079 0.000 1.319 119 P CA -0.632 62.465 63.100 -0.004 0.000 0.741 119 P CB 1.245 32.900 31.700 -0.075 0.000 1.545 120 S N -3.541 112.055 115.700 -0.174 0.000 2.543 120 S HA 0.238 nan 4.470 nan 0.000 0.271 120 S C -1.862 172.407 174.600 -0.551 0.000 1.148 120 S CA -0.316 57.664 58.200 -0.367 0.000 0.914 120 S CB 2.834 65.772 63.200 -0.437 0.000 1.096 120 S HN -0.327 7.896 8.310 -0.144 0.000 0.471 121 V N 3.369 122.974 119.914 -0.514 0.000 2.439 121 V HA 0.400 nan 4.120 nan 0.000 0.282 121 V C -1.025 174.802 176.094 -0.444 0.000 1.039 121 V CA -0.511 61.559 62.300 -0.383 0.000 0.913 121 V CB 0.641 32.344 31.823 -0.200 0.000 0.983 121 V HN 0.356 8.303 8.190 -0.405 0.000 0.460 122 Y N 5.009 125.324 120.300 0.026 0.000 2.349 122 Y HA 0.378 nan 4.550 nan 0.000 0.324 122 Y C -2.293 173.645 175.900 0.062 0.000 1.005 122 Y CA -4.184 53.941 58.100 0.042 0.000 1.240 122 Y CB 1.587 40.074 38.460 0.045 0.000 1.117 122 Y HN 0.835 8.983 8.280 -0.049 0.103 0.463 123 P HA 0.179 nan 4.420 nan 0.000 0.271 123 P C -1.339 176.066 177.300 0.175 0.000 1.216 123 P CA -0.068 63.144 63.100 0.186 0.000 0.771 123 P CB 0.370 32.163 31.700 0.155 0.000 0.864 124 L N 4.696 126.028 121.223 0.181 0.000 2.321 124 L HA 0.244 nan 4.340 nan 0.000 0.272 124 L C -1.193 175.739 176.870 0.104 0.000 1.050 124 L CA -1.107 53.817 54.840 0.140 0.000 0.893 124 L CB -0.854 41.298 42.059 0.155 0.000 1.272 124 L HN 0.128 8.492 8.230 0.224 0.000 0.435 125 A N 4.493 127.360 122.820 0.078 0.000 2.309 125 A HA 0.450 nan 4.320 nan 0.000 0.298 125 A C -1.966 175.642 177.584 0.040 0.000 1.165 125 A CA -3.317 48.751 52.037 0.052 0.000 0.821 125 A CB -0.055 18.973 19.000 0.046 0.000 1.102 125 A HN 0.150 8.348 8.150 0.079 0.000 0.500 126 P HA -0.016 nan 4.420 nan 0.000 0.270 126 P C 0.336 177.647 177.300 0.018 0.000 1.223 126 P CA -0.248 62.865 63.100 0.021 0.000 0.785 126 P CB 0.855 32.563 31.700 0.013 0.000 0.923 127 G N -0.288 108.521 108.800 0.015 0.000 3.353 127 G HA2 -0.175 nan 3.960 nan 0.000 0.247 127 G HA3 -0.175 nan 3.960 nan 0.000 0.247 127 G C -0.593 174.312 174.900 0.009 0.000 1.025 127 G CA -0.098 45.008 45.100 0.011 0.000 1.863 127 G HN 0.255 8.555 8.290 0.015 0.000 0.635 128 S N 1.781 117.487 115.700 0.009 0.000 4.158 128 S HA -0.548 nan 4.470 nan 0.000 0.539 128 S C 0.094 174.697 174.600 0.005 0.000 1.860 128 S CA 2.402 60.606 58.200 0.006 0.000 4.243 128 S CB -0.573 62.631 63.200 0.006 0.000 0.295 128 S HN 0.413 8.630 8.310 0.011 0.099 0.455 129 A N 0.884 123.706 122.820 0.004 0.000 6.088 129 A HA -0.287 nan 4.320 nan 0.000 0.261 129 A C -1.267 176.319 177.584 0.002 0.000 2.138 129 A CA 0.721 52.759 52.037 0.003 0.000 0.708 129 A CB -0.524 18.478 19.000 0.003 0.000 1.068 129 A HN -0.039 8.113 8.150 0.004 0.000 0.364 134 T N -2.060 112.492 114.554 -0.004 0.000 2.922 134 T HA 0.386 nan 4.350 nan 0.000 0.281 134 T C 0.482 175.179 174.700 -0.005 0.000 1.005 134 T CA -1.244 60.853 62.100 -0.004 0.000 0.982 134 T CB 2.623 71.490 68.868 -0.002 0.000 1.158 134 T HN 0.089 8.299 8.240 -0.003 0.028 0.566 135 N N 1.144 119.842 118.700 -0.004 0.000 2.815 135 N HA -0.316 nan 4.740 nan 0.000 0.247 135 N C -0.455 175.051 175.510 -0.007 0.000 1.030 135 N CA 0.836 53.883 53.050 -0.005 0.000 0.881 135 N CB -0.372 38.113 38.487 -0.003 0.000 1.134 135 N HN 0.503 8.880 8.380 -0.004 0.000 0.582 136 S N -7.816 107.879 115.700 -0.009 0.000 3.143 136 S HA -0.391 nan 4.470 nan 0.000 0.291 136 S C -0.512 174.078 174.600 -0.017 0.000 1.294 136 S CA 1.471 59.663 58.200 -0.013 0.000 1.115 136 S CB -0.301 62.892 63.200 -0.012 0.000 1.318 136 S HN 0.193 8.399 8.310 -0.008 0.099 0.685 137 M N 0.170 119.760 119.600 -0.016 0.000 1.998 137 M HA 0.193 nan 4.480 nan 0.000 0.289 137 M C -1.368 174.917 176.300 -0.024 0.000 0.886 137 M CA -1.414 53.873 55.300 -0.022 0.000 0.853 137 M CB 0.546 33.137 32.600 -0.015 0.000 1.462 137 M HN -0.766 7.448 8.290 -0.012 0.068 0.375 138 V N 5.759 125.653 119.914 -0.033 0.000 2.370 138 V HA 0.071 nan 4.120 nan 0.000 0.257 138 V C -0.209 175.854 176.094 -0.052 0.000 1.064 138 V CA -0.454 61.825 62.300 -0.034 0.000 0.975 138 V CB -1.360 30.441 31.823 -0.035 0.000 1.067 138 V HN 0.088 8.255 8.190 -0.037 0.000 0.485 139 T N 9.746 124.280 114.554 -0.035 0.000 2.851 139 T HA 0.208 nan 4.350 nan 0.000 0.298 139 T C -0.882 173.791 174.700 -0.044 0.000 0.977 139 T CA 0.581 62.656 62.100 -0.041 0.000 1.126 139 T CB 0.132 69.002 68.868 0.003 0.000 0.916 139 T HN 0.038 8.268 8.240 -0.018 0.000 0.529 140 L N 3.755 124.917 121.223 -0.102 0.000 2.260 140 L HA 0.823 nan 4.340 nan 0.000 0.265 140 L C -1.435 175.431 176.870 -0.008 0.000 1.015 140 L CA -1.758 53.030 54.840 -0.087 0.000 0.826 140 L CB 3.465 45.398 42.059 -0.210 0.000 1.373 140 L HN 0.304 8.325 8.230 -0.163 0.111 0.450 141 G N -3.224 105.651 108.800 0.125 0.000 2.660 141 G HA2 0.483 nan 3.960 nan 0.000 0.290 141 G HA3 0.483 nan 3.960 nan 0.000 0.290 141 G C -3.225 171.938 174.900 0.439 0.000 1.432 141 G CA -0.062 45.229 45.100 0.319 0.000 0.807 141 G HN -0.497 7.861 8.290 0.114 0.000 0.485 142 c N -0.317 118.539 118.600 0.427 0.000 2.686 142 c HA 0.898 nan 4.570 nan 0.000 0.318 142 c C -2.119 172.072 174.090 0.168 0.000 1.160 142 c CA -0.753 55.729 56.329 0.255 0.000 1.396 142 c CB 2.865 45.410 42.510 0.058 0.000 1.924 142 c HN 0.349 8.834 8.230 0.424 0.000 0.471 143 L N 7.340 128.647 121.223 0.140 0.000 2.313 143 L HA 0.771 nan 4.340 nan 0.000 0.283 143 L C -2.245 174.651 176.870 0.043 0.000 1.013 143 L CA -1.064 53.860 54.840 0.140 0.000 0.816 143 L CB 3.551 45.743 42.059 0.222 0.000 1.236 143 L HN 0.534 8.751 8.230 0.146 0.100 0.419 144 V N 2.860 122.794 119.914 0.033 0.000 2.326 144 V HA 0.666 nan 4.120 nan 0.000 0.281 144 V C -2.440 173.711 176.094 0.095 0.000 1.015 144 V CA -2.982 59.294 62.300 -0.042 0.000 0.823 144 V CB -0.290 31.435 31.823 -0.163 0.000 1.009 144 V HN 0.948 9.188 8.190 0.083 0.000 0.436 145 K N 7.524 127.975 120.400 0.086 0.000 2.324 145 K HA 0.581 nan 4.320 nan 0.000 0.253 145 K C -0.480 176.219 176.600 0.166 0.000 0.932 145 K CA -1.844 54.548 56.287 0.175 0.000 0.799 145 K CB 3.732 36.349 32.500 0.195 0.000 1.154 145 K HN 0.125 8.356 8.250 -0.031 0.000 0.425 146 G N 5.629 114.543 108.800 0.190 0.000 2.470 146 G HA2 -0.381 nan 3.960 nan 0.000 0.286 146 G HA3 -0.381 nan 3.960 nan 0.000 0.286 146 G C -1.732 173.272 174.900 0.173 0.000 1.115 146 G CA 0.437 45.619 45.100 0.137 0.000 1.122 146 G HN 0.184 8.594 8.290 0.201 0.000 0.522 147 Y N -3.112 117.228 120.300 0.068 0.000 2.425 147 Y HA 0.569 nan 4.550 nan 0.000 0.344 147 Y C -2.813 173.219 175.900 0.220 0.000 0.969 147 Y CA -3.454 54.628 58.100 -0.029 0.000 1.052 147 Y CB 2.114 40.334 38.460 -0.400 0.000 1.215 147 Y HN -0.442 7.858 8.280 0.033 0.000 0.451 148 F N 3.016 123.045 119.950 0.131 0.000 2.574 148 F HA 0.519 nan 4.527 nan 0.000 0.313 148 F C -2.631 173.390 175.800 0.368 0.000 1.130 148 F CA -2.990 55.127 58.000 0.195 0.000 0.936 148 F CB 4.186 43.237 39.000 0.085 0.000 1.219 148 F HN 0.761 9.186 8.300 0.411 0.121 0.445 149 P HA 0.213 nan 4.420 nan 0.000 0.341 149 P C -1.558 175.659 177.300 -0.139 0.000 1.349 149 P CA -1.044 61.506 63.100 -0.916 0.000 0.830 149 P CB 1.741 32.912 31.700 -0.883 0.000 1.986 150 E N -2.079 117.961 120.200 -0.265 0.000 2.267 150 E HA 0.357 nan 4.350 nan 0.000 0.258 150 E C -1.896 174.707 176.600 0.004 0.000 1.074 150 E CA -2.016 54.333 56.400 -0.085 0.000 0.915 150 E CB 0.749 30.209 29.700 -0.401 0.000 1.186 150 E HN 0.185 8.317 8.360 -0.379 0.000 0.439 151 P HA 0.562 nan 4.420 nan 0.000 0.330 151 P C -2.146 175.175 177.300 0.034 0.000 1.274 151 P CA -1.247 61.865 63.100 0.021 0.000 0.802 151 P CB 2.289 33.968 31.700 -0.036 0.000 1.384 152 V N -7.889 111.963 119.914 -0.103 0.000 3.012 152 V HA 0.447 nan 4.120 nan 0.000 0.307 152 V C -0.181 175.814 176.094 -0.166 0.000 1.166 152 V CA -1.712 60.477 62.300 -0.185 0.000 0.974 152 V CB 2.678 34.217 31.823 -0.473 0.000 1.040 152 V HN 0.134 8.261 8.190 -0.105 0.000 0.428 153 T N 6.620 121.082 114.554 -0.153 0.000 2.821 153 T HA 0.425 nan 4.350 nan 0.000 0.307 153 T C -0.895 173.690 174.700 -0.191 0.000 1.034 153 T CA -0.200 61.813 62.100 -0.145 0.000 0.953 153 T CB -0.311 68.493 68.868 -0.107 0.000 0.968 153 T HN 0.073 8.228 8.240 -0.142 0.000 0.462 163 S N -1.748 113.985 115.700 0.056 0.000 3.797 163 S HA -0.337 nan 4.470 nan 0.000 0.374 163 S C 0.884 175.495 174.600 0.019 0.000 0.970 163 S CA 0.983 59.193 58.200 0.016 0.000 1.177 163 S CB -1.480 61.727 63.200 0.010 0.000 0.891 163 S HN 0.281 8.818 8.310 0.055 -0.194 0.491 164 G N -0.346 108.471 108.800 0.030 0.000 2.205 164 G HA2 -0.492 nan 3.960 nan 0.000 0.269 164 G HA3 -0.492 nan 3.960 nan 0.000 0.269 164 G C 0.428 175.348 174.900 0.032 0.000 0.977 164 G CA 1.156 46.272 45.100 0.026 0.000 0.652 164 G HN 0.204 8.635 8.290 0.037 -0.118 0.539 165 S N 0.939 116.662 115.700 0.039 0.000 2.356 165 S HA -0.237 nan 4.470 nan 0.000 0.223 165 S C 1.009 175.624 174.600 0.026 0.000 1.032 165 S CA 2.948 61.164 58.200 0.026 0.000 1.005 165 S CB 0.378 63.594 63.200 0.026 0.000 0.867 165 S HN -0.606 7.628 8.310 0.048 0.105 0.449 166 L N 2.451 123.704 121.223 0.049 0.000 2.349 166 L HA 0.040 nan 4.340 nan 0.000 0.275 166 L C -0.607 176.286 176.870 0.038 0.000 1.115 166 L CA 0.786 55.642 54.840 0.027 0.000 0.820 166 L CB 0.175 42.243 42.059 0.015 0.000 1.135 166 L HN -0.667 7.611 8.230 0.080 0.000 0.445 167 S N 0.407 116.104 115.700 -0.004 0.000 2.833 167 S HA 0.018 nan 4.470 nan 0.000 0.214 167 S C 0.170 174.742 174.600 -0.046 0.000 0.767 167 S CA 0.126 58.318 58.200 -0.013 0.000 1.230 167 S CB 0.206 63.401 63.200 -0.008 0.000 1.344 167 S HN 0.183 8.479 8.310 -0.024 0.000 0.541 168 S N 3.361 119.027 115.700 -0.057 0.000 2.336 168 S HA -0.009 nan 4.470 nan 0.000 0.214 168 S C 0.605 175.155 174.600 -0.083 0.000 1.032 168 S CA 1.536 59.700 58.200 -0.061 0.000 1.001 168 S CB 0.282 63.447 63.200 -0.059 0.000 0.953 168 S HN -0.196 8.080 8.310 -0.058 0.000 0.430 172 H N 2.539 121.528 119.070 -0.136 0.000 2.917 172 H HA 0.334 nan 4.556 nan 0.000 0.279 172 H C -0.459 174.411 175.328 -0.764 0.000 1.211 172 H CA -0.586 55.257 56.048 -0.341 0.000 1.534 172 H CB 2.256 31.865 29.762 -0.255 0.000 1.581 172 H HN 0.455 8.603 8.280 -0.044 0.105 0.510 173 T N -0.701 113.616 114.554 -0.394 0.000 2.907 173 T HA 0.308 nan 4.350 nan 0.000 0.298 173 T C -0.595 173.834 174.700 -0.452 0.000 1.017 173 T CA -0.302 61.569 62.100 -0.382 0.000 1.118 173 T CB 0.355 69.123 68.868 -0.168 0.000 0.948 173 T HN 0.256 8.356 8.240 -0.234 0.000 0.531 174 F N 3.357 123.358 119.950 0.085 0.000 2.458 174 F HA 0.322 nan 4.527 nan 0.000 0.336 174 F C -1.676 174.162 175.800 0.064 0.000 1.114 174 F CA -3.170 54.877 58.000 0.079 0.000 0.987 174 F CB 0.379 39.429 39.000 0.084 0.000 1.130 174 F HN 0.346 8.586 8.300 -0.099 0.000 0.458 175 P HA -0.138 nan 4.420 nan 0.000 0.258 175 P C -0.983 176.422 177.300 0.175 0.000 1.172 175 P CA 0.148 63.346 63.100 0.163 0.000 0.762 175 P CB -0.077 31.710 31.700 0.144 0.000 0.764 176 A N 3.187 126.092 122.820 0.141 0.000 2.483 176 A HA 0.053 nan 4.320 nan 0.000 0.238 176 A C -0.960 176.777 177.584 0.256 0.000 1.070 176 A CA 0.078 52.229 52.037 0.189 0.000 0.770 176 A CB 1.004 20.047 19.000 0.072 0.000 1.008 176 A HN 0.171 8.374 8.150 0.089 0.000 0.497 177 V N 2.295 122.408 119.914 0.332 0.000 2.656 177 V HA 0.300 nan 4.120 nan 0.000 0.307 177 V C -1.637 174.585 176.094 0.214 0.000 1.051 177 V CA -1.175 61.289 62.300 0.274 0.000 0.893 177 V CB 3.580 35.489 31.823 0.143 0.000 0.999 177 V HN -0.184 8.204 8.190 0.329 0.000 0.426 178 L N 6.993 128.228 121.223 0.019 0.000 2.331 178 L HA 0.359 nan 4.340 nan 0.000 0.278 178 L C -1.190 175.589 176.870 -0.151 0.000 1.106 178 L CA 0.182 54.824 54.840 -0.329 0.000 0.824 178 L CB -0.172 41.637 42.059 -0.418 0.000 1.142 178 L HN 0.240 8.534 8.230 0.108 0.000 0.443 179 Q N 7.811 127.514 119.800 -0.162 0.000 2.589 179 Q HA 0.217 nan 4.340 nan 0.000 0.245 179 Q C -1.400 174.534 176.000 -0.110 0.000 0.931 179 Q CA -1.191 54.557 55.803 -0.091 0.000 0.730 179 Q CB 1.622 30.338 28.738 -0.037 0.000 1.315 179 Q HN 0.762 8.772 8.270 -0.231 0.121 0.469 184 L N 0.579 121.659 121.223 -0.237 0.000 2.436 184 L HA 0.254 nan 4.340 nan 0.000 0.268 184 L C -1.750 175.025 176.870 -0.158 0.000 0.974 184 L CA -0.205 54.560 54.840 -0.124 0.000 0.826 184 L CB 3.142 45.167 42.059 -0.056 0.000 1.291 184 L HN -0.938 6.978 8.230 -0.236 0.172 0.406 185 Y N 2.467 122.672 120.300 -0.158 0.000 2.376 185 Y HA 0.516 nan 4.550 nan 0.000 0.325 185 Y C -1.324 174.476 175.900 -0.167 0.000 1.199 185 Y CA -0.704 57.191 58.100 -0.340 0.000 1.206 185 Y CB 2.424 40.281 38.460 -1.005 0.000 1.229 185 Y HN -0.167 8.091 8.280 -0.037 0.000 0.480 186 T N 1.864 116.594 114.554 0.293 0.000 3.087 186 T HA 0.630 nan 4.350 nan 0.000 0.351 186 T C -2.194 172.689 174.700 0.305 0.000 1.520 186 T CA -0.176 62.128 62.100 0.340 0.000 1.111 186 T CB 1.748 70.740 68.868 0.208 0.000 1.353 186 T HN -0.068 8.381 8.240 0.348 0.000 0.481 187 L N 0.186 121.573 121.223 0.273 0.000 2.947 187 L HA 0.816 nan 4.340 nan 0.000 0.272 187 L C -3.036 173.972 176.870 0.231 0.000 1.071 187 L CA -1.323 53.662 54.840 0.243 0.000 0.987 187 L CB 2.554 44.764 42.059 0.253 0.000 1.577 187 L HN 0.993 9.381 8.230 0.263 0.000 0.373 188 S N -2.953 112.960 115.700 0.354 0.000 2.671 188 S HA 0.739 nan 4.470 nan 0.000 0.277 188 S C -1.955 172.899 174.600 0.423 0.000 1.165 188 S CA -1.038 57.396 58.200 0.391 0.000 0.822 188 S CB 3.354 66.810 63.200 0.427 0.000 1.150 188 S HN -0.009 8.585 8.310 0.474 0.000 0.479 189 S N -1.385 114.483 115.700 0.281 0.000 2.536 189 S HA 0.532 nan 4.470 nan 0.000 0.271 189 S C -2.145 172.651 174.600 0.327 0.000 1.134 189 S CA -1.292 56.956 58.200 0.079 0.000 0.897 189 S CB 1.938 65.170 63.200 0.054 0.000 1.094 189 S HN 0.050 8.549 8.310 0.315 0.000 0.473 190 S N 3.597 119.405 115.700 0.181 0.000 2.664 190 S HA 0.928 nan 4.470 nan 0.000 0.304 190 S C -1.718 172.903 174.600 0.036 0.000 1.099 190 S CA -2.092 56.226 58.200 0.198 0.000 1.003 190 S CB 2.923 66.272 63.200 0.248 0.000 1.092 190 S HN 0.319 8.458 8.310 -0.094 0.115 0.525 191 V N 0.376 120.197 119.914 -0.155 0.000 2.610 191 V HA 0.318 nan 4.120 nan 0.000 0.288 191 V C -1.624 174.321 176.094 -0.248 0.000 1.055 191 V CA -0.447 61.637 62.300 -0.361 0.000 0.902 191 V CB 2.692 33.907 31.823 -1.014 0.000 1.030 191 V HN 0.517 8.646 8.190 -0.102 0.000 0.448 192 T N 12.032 126.505 114.554 -0.135 0.000 2.752 192 T HA 0.297 nan 4.350 nan 0.000 0.295 192 T C -1.417 173.216 174.700 -0.111 0.000 0.923 192 T CA 1.137 63.185 62.100 -0.086 0.000 1.112 192 T CB -0.872 67.981 68.868 -0.025 0.000 0.884 192 T HN 0.227 8.404 8.240 -0.106 0.000 0.525 193 V N -0.230 119.619 119.914 -0.108 0.000 3.160 193 V HA 0.750 nan 4.120 nan 0.000 0.310 193 V C -2.563 173.492 176.094 -0.066 0.000 1.181 193 V CA -4.474 57.767 62.300 -0.099 0.000 1.047 193 V CB 2.060 33.805 31.823 -0.131 0.000 1.068 193 V HN -0.210 7.920 8.190 -0.101 0.000 0.441 194 P HA 0.280 nan 4.420 nan 0.000 0.272 194 P C 0.227 177.505 177.300 -0.037 0.000 1.223 194 P CA -0.628 62.449 63.100 -0.038 0.000 0.784 194 P CB 1.198 32.879 31.700 -0.032 0.000 0.923 195 S N 0.719 116.402 115.700 -0.027 0.000 2.344 195 S HA -0.298 nan 4.470 nan 0.000 0.217 195 S C 1.022 175.609 174.600 -0.022 0.000 1.033 195 S CA 3.031 61.217 58.200 -0.024 0.000 1.017 195 S CB -0.396 62.794 63.200 -0.016 0.000 0.941 195 S HN 0.165 8.372 8.310 -0.023 0.088 0.430 203 S N 1.591 117.290 115.700 -0.003 0.000 2.269 203 S HA -0.183 nan 4.470 nan 0.000 0.167 203 S C -0.277 174.323 174.600 -0.000 0.000 1.319 203 S CA 0.115 58.315 58.200 -0.001 0.000 2.086 203 S CB 0.910 64.109 63.200 -0.003 0.000 0.582 203 S HN -0.299 8.009 8.310 -0.006 -0.002 0.360 204 E N 2.410 122.609 120.200 -0.003 0.000 2.603 204 E HA -0.130 nan 4.350 nan 0.000 0.242 204 E C -0.336 176.263 176.600 -0.001 0.000 1.083 204 E CA 0.074 56.473 56.400 -0.001 0.000 0.950 204 E CB -0.635 29.063 29.700 -0.004 0.000 0.952 204 E HN -0.062 8.296 8.360 -0.005 0.000 0.498 205 T N -0.792 113.767 114.554 0.008 0.000 2.855 205 T HA -0.078 nan 4.350 nan 0.000 0.322 205 T C -0.450 174.264 174.700 0.023 0.000 1.088 205 T CA 0.018 62.128 62.100 0.017 0.000 1.104 205 T CB 0.594 69.478 68.868 0.027 0.000 0.996 205 T HN -0.263 7.983 8.240 0.010 0.000 0.549 206 V N 2.333 122.269 119.914 0.037 0.000 2.577 206 V HA 0.436 nan 4.120 nan 0.000 0.303 206 V C -0.958 175.230 176.094 0.158 0.000 1.042 206 V CA -0.670 61.670 62.300 0.066 0.000 0.872 206 V CB 2.694 34.504 31.823 -0.021 0.000 0.998 206 V HN 0.150 8.362 8.190 0.038 0.000 0.423 207 T N 2.812 117.500 114.554 0.223 0.000 2.932 207 T HA 0.660 nan 4.350 nan 0.000 0.289 207 T C -2.043 172.866 174.700 0.347 0.000 1.039 207 T CA -2.880 59.359 62.100 0.233 0.000 1.024 207 T CB 2.871 71.805 68.868 0.109 0.000 1.090 207 T HN 0.098 8.719 8.240 0.206 -0.257 0.496 208 c N 3.406 122.078 118.600 0.121 0.000 2.225 208 c HA 0.680 nan 4.570 nan 0.000 0.323 208 c C -1.427 172.503 174.090 -0.267 0.000 1.164 208 c CA -2.527 53.605 56.329 -0.328 0.000 1.565 208 c CB -0.394 41.928 42.510 -0.314 0.000 2.124 208 c HN 0.598 8.775 8.230 0.106 0.116 0.461 209 N N 8.972 127.500 118.700 -0.286 0.000 2.425 209 N HA 0.553 nan 4.740 nan 0.000 0.268 209 N C -1.960 173.398 175.510 -0.253 0.000 0.991 209 N CA -0.813 52.119 53.050 -0.197 0.000 0.931 209 N CB 0.676 39.094 38.487 -0.114 0.000 1.130 209 N HN 0.191 8.366 8.380 -0.342 0.000 0.493 210 V N -4.323 115.466 119.914 -0.209 0.000 3.114 210 V HA 0.995 nan 4.120 nan 0.000 0.308 210 V C -2.480 173.523 176.094 -0.150 0.000 1.168 210 V CA -2.613 59.560 62.300 -0.213 0.000 1.015 210 V CB 4.236 35.902 31.823 -0.261 0.000 1.050 210 V HN 0.739 8.827 8.190 -0.171 0.000 0.433 211 A N 0.229 122.967 122.820 -0.137 0.000 2.488 211 A HA 0.572 nan 4.320 nan 0.000 0.298 211 A C -2.866 174.695 177.584 -0.039 0.000 1.044 211 A CA -0.584 51.406 52.037 -0.079 0.000 0.693 211 A CB 2.983 21.944 19.000 -0.065 0.000 1.272 211 A HN 0.083 8.136 8.150 -0.162 0.000 0.402 212 H N 5.390 124.384 119.070 -0.127 0.000 2.787 212 H HA 0.377 nan 4.556 nan 0.000 0.275 212 H C -1.226 174.065 175.328 -0.062 0.000 1.183 212 H CA -4.026 51.956 56.048 -0.109 0.000 1.290 212 H CB 1.460 31.183 29.762 -0.065 0.000 1.438 212 H HN 0.002 8.324 8.280 0.070 0.000 0.487 213 P HA -0.299 nan 4.420 nan 0.000 0.214 213 P C -0.359 176.824 177.300 -0.194 0.000 1.172 213 P CA 2.046 65.079 63.100 -0.112 0.000 0.925 213 P CB 0.164 31.814 31.700 -0.084 0.000 0.793 214 A N -2.814 119.802 122.820 -0.340 0.000 3.026 214 A HA -0.098 nan 4.320 nan 0.000 0.272 214 A C -0.903 176.423 177.584 -0.430 0.000 1.782 214 A CA 0.267 52.101 52.037 -0.338 0.000 1.451 214 A CB -1.934 16.888 19.000 -0.296 0.000 1.081 214 A HN 0.118 8.048 8.150 -0.367 0.000 0.611 215 S N 0.229 115.794 115.700 -0.226 0.000 1.574 215 S HA -0.048 nan 4.470 nan 0.000 0.114 215 S C -0.931 173.647 174.600 -0.037 0.000 0.516 215 S CA 0.500 58.644 58.200 -0.093 0.000 1.633 215 S CB 0.983 64.181 63.200 -0.004 0.000 0.859 215 S HN 0.324 8.483 8.310 -0.166 0.051 0.309 216 S N 0.835 116.503 115.700 -0.053 0.000 3.791 216 S HA -0.320 nan 4.470 nan 0.000 0.393 216 S C -0.908 173.689 174.600 -0.005 0.000 0.936 216 S CA 1.577 59.760 58.200 -0.028 0.000 1.234 216 S CB -1.389 61.796 63.200 -0.026 0.000 0.891 216 S HN 0.019 8.157 8.310 -0.099 0.113 0.519 217 T N -2.268 112.295 114.554 0.014 0.000 3.254 217 T HA 0.257 nan 4.350 nan 0.000 0.385 217 T C -0.473 174.217 174.700 -0.016 0.000 1.528 217 T CA -1.861 60.246 62.100 0.012 0.000 1.212 217 T CB -0.131 68.761 68.868 0.041 0.000 1.145 217 T HN -0.514 7.744 8.240 0.029 0.000 0.631 218 K N 4.584 124.968 120.400 -0.026 0.000 2.339 218 K HA 0.420 nan 4.320 nan 0.000 0.286 218 K C -0.605 175.967 176.600 -0.047 0.000 1.050 218 K CA 0.337 56.599 56.287 -0.043 0.000 0.956 218 K CB 0.411 32.889 32.500 -0.037 0.000 0.990 218 K HN 0.100 8.338 8.250 -0.020 0.000 0.475 219 V N 5.571 125.445 119.914 -0.067 0.000 2.888 219 V HA 0.183 nan 4.120 nan 0.000 0.309 219 V C -2.064 173.984 176.094 -0.077 0.000 1.114 219 V CA -0.686 61.574 62.300 -0.067 0.000 0.940 219 V CB 4.080 35.856 31.823 -0.079 0.000 1.021 219 V HN 0.908 9.049 8.190 -0.083 0.000 0.426 220 D N 4.407 124.775 120.400 -0.052 0.000 2.471 220 D HA 0.431 nan 4.640 nan 0.000 0.245 220 D C -1.559 174.730 176.300 -0.019 0.000 1.116 220 D CA -0.645 53.331 54.000 -0.041 0.000 0.853 220 D CB 2.312 43.100 40.800 -0.019 0.000 1.123 220 D HN 0.102 8.448 8.370 -0.039 0.000 0.540 221 K N 4.213 124.602 120.400 -0.017 0.000 2.265 221 K HA 0.332 nan 4.320 nan 0.000 0.267 221 K C -1.011 175.631 176.600 0.070 0.000 0.994 221 K CA -2.092 54.207 56.287 0.020 0.000 0.860 221 K CB 1.925 34.431 32.500 0.009 0.000 1.099 221 K HN 0.545 8.659 8.250 -0.046 0.108 0.448 222 K N 5.454 125.895 120.400 0.070 0.000 2.322 222 K HA 0.229 nan 4.320 nan 0.000 0.283 222 K C 0.328 176.988 176.600 0.100 0.000 1.042 222 K CA 0.402 56.739 56.287 0.085 0.000 0.958 222 K CB 0.443 32.979 32.500 0.059 0.000 0.984 222 K HN 0.475 8.757 8.250 0.053 0.000 0.473 227 P HA 0.176 nan 4.420 nan 0.000 0.273 227 P C -1.080 176.235 177.300 0.024 0.000 1.250 227 P CA -0.672 62.442 63.100 0.024 0.000 0.793 227 P CB 0.799 32.508 31.700 0.016 0.000 1.011 228 R N 0.572 121.084 120.500 0.021 0.000 2.480 228 R HA -0.112 nan 4.340 nan 0.000 0.303 228 R C -0.128 176.181 176.300 0.016 0.000 0.985 228 R CA -0.467 55.644 56.100 0.019 0.000 1.051 228 R CB -0.927 29.382 30.300 0.015 0.000 0.935 228 R HN 0.242 8.524 8.270 0.020 0.000 0.410 236 G N 0.689 109.493 108.800 0.006 0.000 2.586 236 G HA2 0.051 nan 3.960 nan 0.000 0.199 236 G HA3 0.051 nan 3.960 nan 0.000 0.199 236 G C -0.613 174.290 174.900 0.005 0.000 1.614 236 G CA -0.050 45.054 45.100 0.005 0.000 0.921 236 G HN 0.144 8.438 8.290 0.006 0.000 0.428 237 C N 2.216 121.519 119.300 0.005 0.000 2.681 237 C HA -0.077 nan 4.460 nan 0.000 0.396 237 C C 0.096 175.089 174.990 0.005 0.000 1.363 237 C CA 0.304 59.325 59.018 0.005 0.000 1.366 237 C CB -2.618 25.124 27.740 0.004 0.000 2.251 237 C HN 0.070 8.303 8.230 0.004 0.000 0.619 238 K N 6.406 126.810 120.400 0.006 0.000 2.183 238 K HA 0.317 nan 4.320 nan 0.000 0.274 238 K C -1.850 174.753 176.600 0.005 0.000 1.009 238 K CA -2.840 53.450 56.287 0.006 0.000 0.888 238 K CB 0.412 32.916 32.500 0.007 0.000 1.078 238 K HN 0.169 8.423 8.250 0.006 0.000 0.459 239 P HA -0.087 nan 4.420 nan 0.000 0.260 239 P C 0.025 177.326 177.300 0.002 0.000 1.185 239 P CA 0.048 63.149 63.100 0.002 0.000 0.763 239 P CB 0.981 32.683 31.700 0.002 0.000 0.776 240 C N 5.526 124.826 119.300 0.001 0.000 2.432 240 C HA -0.166 nan 4.460 nan 0.000 0.277 240 C C 0.321 175.311 174.990 -0.000 0.000 1.249 240 C CA 0.386 59.405 59.018 0.002 0.000 1.725 240 C CB -0.101 27.642 27.740 0.005 0.000 2.028 240 C HN 0.594 8.824 8.230 -0.001 0.000 0.477 241 I N -0.953 119.613 120.570 -0.006 0.000 3.775 241 I HA -0.358 nan 4.170 nan 0.000 0.126 241 I C -0.355 175.761 176.117 -0.003 0.000 1.037 241 I CA -0.575 60.720 61.300 -0.008 0.000 2.738 241 I CB -2.812 35.186 38.000 -0.004 0.000 1.374 241 I HN -0.120 8.084 8.210 -0.010 0.000 0.342 242 C N 1.227 120.525 119.300 -0.003 0.000 2.662 242 C HA 0.075 nan 4.460 nan 0.000 0.420 242 C C 0.975 175.965 174.990 0.001 0.000 1.314 242 C CA -0.004 59.014 59.018 0.001 0.000 1.963 242 C CB 0.119 27.860 27.740 0.001 0.000 2.686 242 C HN -0.082 8.145 8.230 -0.005 0.000 0.609 243 T N -0.885 113.671 114.554 0.003 0.000 2.832 243 T HA 0.158 nan 4.350 nan 0.000 0.296 243 T C -0.890 173.812 174.700 0.004 0.000 0.968 243 T CA 0.041 62.143 62.100 0.004 0.000 1.107 243 T CB 0.377 69.248 68.868 0.005 0.000 0.916 243 T HN 0.040 8.282 8.240 0.003 0.000 0.517 244 V N 4.058 123.976 119.914 0.006 0.000 2.656 244 V HA 0.447 nan 4.120 nan 0.000 0.307 244 V C -0.700 175.395 176.094 0.002 0.000 1.051 244 V CA -3.161 59.142 62.300 0.005 0.000 0.893 244 V CB 0.157 31.985 31.823 0.008 0.000 0.999 244 V HN 0.295 8.490 8.190 0.008 0.000 0.426 250 V N -0.883 118.970 119.914 -0.102 0.000 3.440 250 V HA -0.365 nan 4.120 nan 0.000 0.377 250 V C -0.924 175.067 176.094 -0.171 0.000 2.191 250 V CA 0.644 62.849 62.300 -0.159 0.000 2.193 250 V CB 0.072 31.679 31.823 -0.360 0.000 1.831 250 V HN 0.559 8.714 8.190 -0.059 0.000 0.510 251 S N 1.783 117.351 115.700 -0.219 0.000 2.652 251 S HA 0.180 nan 4.470 nan 0.000 0.267 251 S C -1.033 173.417 174.600 -0.250 0.000 1.201 251 S CA -0.055 58.058 58.200 -0.144 0.000 0.996 251 S CB 1.208 64.418 63.200 0.016 0.000 1.054 251 S HN 0.394 8.531 8.310 -0.288 0.000 0.561 252 S N 0.292 115.861 115.700 -0.219 0.000 2.668 252 S HA 0.141 nan 4.470 nan 0.000 0.277 252 S C -2.330 171.883 174.600 -0.644 0.000 1.170 252 S CA -0.528 57.439 58.200 -0.388 0.000 0.994 252 S CB 2.486 65.496 63.200 -0.315 0.000 1.051 252 S HN -0.198 8.030 8.310 -0.136 0.000 0.484 253 V N 3.995 123.531 119.914 -0.631 0.000 2.716 253 V HA 0.598 nan 4.120 nan 0.000 0.304 253 V C -2.071 173.467 176.094 -0.927 0.000 1.053 253 V CA -1.872 60.070 62.300 -0.596 0.000 0.984 253 V CB 2.188 33.850 31.823 -0.267 0.000 1.021 253 V HN 0.117 8.021 8.190 -0.478 0.000 0.467 254 F N 5.653 125.492 119.950 -0.185 0.000 2.536 254 F HA 0.392 nan 4.527 nan 0.000 0.322 254 F C -1.533 173.854 175.800 -0.688 0.000 1.144 254 F CA -1.721 56.056 58.000 -0.371 0.000 0.924 254 F CB 2.910 41.685 39.000 -0.375 0.000 1.181 254 F HN 0.220 8.368 8.300 -0.253 0.000 0.438 255 I N 3.154 123.553 120.570 -0.285 0.000 2.315 255 I HA 0.271 nan 4.170 nan 0.000 0.291 255 I C -1.548 174.511 176.117 -0.097 0.000 1.006 255 I CA -1.298 59.877 61.300 -0.207 0.000 1.265 255 I CB 1.091 39.078 38.000 -0.022 0.000 1.387 255 I HN 0.339 8.491 8.210 -0.097 0.000 0.475 256 F N 8.524 128.581 119.950 0.178 0.000 2.443 256 F HA 0.506 nan 4.527 nan 0.000 0.335 256 F C -2.322 173.514 175.800 0.059 0.000 1.104 256 F CA -3.903 54.164 58.000 0.111 0.000 1.013 256 F CB 0.486 39.533 39.000 0.077 0.000 1.136 256 F HN 0.069 8.216 8.300 -0.076 0.107 0.470 257 P HA 0.158 nan 4.420 nan 0.000 0.272 257 P C -2.285 174.914 177.300 -0.169 0.000 1.223 257 P CA -1.033 62.057 63.100 -0.016 0.000 0.784 257 P CB -0.668 31.030 31.700 -0.004 0.000 0.923 258 P HA 0.091 nan 4.420 nan 0.000 0.277 258 P C -1.790 175.285 177.300 -0.374 0.000 1.240 258 P CA -0.648 62.229 63.100 -0.372 0.000 0.798 258 P CB 1.142 32.551 31.700 -0.484 0.000 0.979 259 K N 3.549 123.795 120.400 -0.255 0.000 2.412 259 K HA 0.152 nan 4.320 nan 0.000 0.281 259 K C -0.515 175.939 176.600 -0.243 0.000 1.027 259 K CA -2.013 54.150 56.287 -0.207 0.000 0.989 259 K CB -0.165 32.252 32.500 -0.138 0.000 0.935 259 K HN 0.047 8.264 8.250 -0.213 -0.095 0.475 260 P HA -0.266 nan 4.420 nan 0.000 0.217 260 P C 0.520 177.733 177.300 -0.145 0.000 1.151 260 P CA 2.869 65.856 63.100 -0.189 0.000 0.849 260 P CB 0.053 31.680 31.700 -0.122 0.000 0.787 261 K N -4.014 116.319 120.400 -0.112 0.000 2.147 261 K HA -0.293 nan 4.320 nan 0.000 0.205 261 K C 1.530 178.075 176.600 -0.091 0.000 1.049 261 K CA 3.143 59.385 56.287 -0.075 0.000 0.936 261 K CB -0.769 31.702 32.500 -0.049 0.000 0.722 261 K HN 0.116 8.283 8.250 -0.109 0.018 0.446 262 D N -2.127 118.184 120.400 -0.147 0.000 2.123 262 D HA -0.149 nan 4.640 nan 0.000 0.200 262 D C 1.234 177.352 176.300 -0.304 0.000 0.976 262 D CA 2.610 56.494 54.000 -0.195 0.000 0.831 262 D CB -0.142 40.525 40.800 -0.221 0.000 0.974 262 D HN -0.220 7.922 8.370 -0.162 0.131 0.469 263 T N -0.800 113.575 114.554 -0.299 0.000 3.160 263 T HA 0.037 nan 4.350 nan 0.000 0.257 263 T C 1.076 175.757 174.700 -0.031 0.000 1.147 263 T CA 2.052 63.980 62.100 -0.287 0.000 1.064 263 T CB -0.061 68.616 68.868 -0.318 0.000 0.949 263 T HN -0.505 7.488 8.240 -0.279 0.080 0.526 264 L N -0.884 120.341 121.223 0.004 0.000 2.519 264 L HA 0.147 nan 4.340 nan 0.000 0.194 264 L C -0.303 176.670 176.870 0.172 0.000 1.072 264 L CA 0.291 55.211 54.840 0.133 0.000 0.845 264 L CB 1.058 43.149 42.059 0.054 0.000 1.138 264 L HN -0.899 7.088 8.230 -0.070 0.201 0.487 265 L N -0.128 121.151 121.223 0.093 0.000 2.500 265 L HA -0.143 nan 4.340 nan 0.000 0.272 265 L C 1.321 178.319 176.870 0.214 0.000 1.149 265 L CA 0.509 55.403 54.840 0.090 0.000 0.897 265 L CB 0.324 42.404 42.059 0.035 0.000 1.178 265 L HN -0.182 8.069 8.230 0.035 0.000 0.473 266 I N 5.106 125.769 120.570 0.156 0.000 2.286 266 I HA -0.461 nan 4.170 nan 0.000 0.248 266 I C 0.946 177.116 176.117 0.088 0.000 1.115 266 I CA 3.040 64.389 61.300 0.082 0.000 1.392 266 I CB -0.724 37.222 38.000 -0.090 0.000 1.065 266 I HN 0.420 8.674 8.210 0.075 0.000 0.418 267 T N -6.100 108.494 114.554 0.067 0.000 3.035 267 T HA -0.116 nan 4.350 nan 0.000 0.268 267 T C 0.355 175.102 174.700 0.079 0.000 1.109 267 T CA 0.880 63.008 62.100 0.047 0.000 1.119 267 T CB -0.339 68.538 68.868 0.015 0.000 0.900 267 T HN -0.396 7.873 8.240 0.049 0.000 0.503 268 V N 3.923 123.903 119.914 0.110 0.000 2.509 268 V HA 0.147 nan 4.120 nan 0.000 0.284 268 V C -0.674 175.450 176.094 0.050 0.000 1.047 268 V CA -0.400 61.930 62.300 0.049 0.000 0.952 268 V CB 1.237 33.057 31.823 -0.005 0.000 0.988 268 V HN -0.581 7.537 8.190 0.141 0.156 0.469 269 T N 1.761 116.311 114.554 -0.007 0.000 2.781 269 T HA 0.426 nan 4.350 nan 0.000 0.305 269 T C -1.705 172.900 174.700 -0.158 0.000 1.001 269 T CA -4.312 57.762 62.100 -0.045 0.000 0.950 269 T CB -0.240 68.631 68.868 0.005 0.000 0.955 269 T HN 0.178 8.410 8.240 -0.013 0.000 0.471 270 P HA -0.093 nan 4.420 nan 0.000 0.257 270 P C -1.017 176.139 177.300 -0.240 0.000 1.227 270 P CA -0.179 62.744 63.100 -0.294 0.000 0.981 270 P CB -0.234 31.234 31.700 -0.387 0.000 1.044 271 K N 2.644 122.915 120.400 -0.215 0.000 2.205 271 K HA 0.346 nan 4.320 nan 0.000 0.279 271 K C -0.497 175.955 176.600 -0.246 0.000 1.027 271 K CA -0.574 55.583 56.287 -0.218 0.000 0.932 271 K CB 0.963 33.370 32.500 -0.156 0.000 1.032 271 K HN -0.281 7.853 8.250 -0.193 0.000 0.466 272 V N 5.936 125.657 119.914 -0.321 0.000 2.398 272 V HA 0.343 nan 4.120 nan 0.000 0.286 272 V C -1.330 174.726 176.094 -0.062 0.000 1.026 272 V CA -1.074 61.074 62.300 -0.253 0.000 0.868 272 V CB 1.077 32.621 31.823 -0.465 0.000 0.982 272 V HN 0.541 8.490 8.190 -0.401 0.000 0.443 273 T N 6.344 120.985 114.554 0.145 0.000 2.936 273 T HA 0.450 nan 4.350 nan 0.000 0.282 273 T C -2.033 172.899 174.700 0.386 0.000 1.003 273 T CA -2.229 60.038 62.100 0.278 0.000 1.005 273 T CB 2.268 71.256 68.868 0.199 0.000 1.097 273 T HN 0.047 8.360 8.240 0.123 0.000 0.532 274 c N 5.152 123.935 118.600 0.305 0.000 3.008 274 c HA 0.436 nan 4.570 nan 0.000 0.405 274 c C -2.118 172.060 174.090 0.146 0.000 1.046 274 c CA -0.475 55.913 56.329 0.098 0.000 1.249 274 c CB 1.018 43.482 42.510 -0.077 0.000 1.656 274 c HN 0.100 8.508 8.230 0.295 0.000 0.517 275 V N 8.756 128.707 119.914 0.061 0.000 2.735 275 V HA 0.671 nan 4.120 nan 0.000 0.310 275 V C -2.244 173.953 176.094 0.173 0.000 1.061 275 V CA -1.809 60.583 62.300 0.154 0.000 0.913 275 V CB 4.779 36.690 31.823 0.145 0.000 1.005 275 V HN 0.555 8.686 8.190 -0.099 0.000 0.428 276 V N 3.686 123.759 119.914 0.265 0.000 2.863 276 V HA 0.732 nan 4.120 nan 0.000 0.307 276 V C -1.441 174.760 176.094 0.179 0.000 1.061 276 V CA -1.638 60.772 62.300 0.182 0.000 1.024 276 V CB 0.471 32.450 31.823 0.261 0.000 1.049 276 V HN -0.043 8.366 8.190 0.366 0.000 0.471 277 V N 0.130 120.124 119.914 0.132 0.000 3.134 277 V HA 0.404 nan 4.120 nan 0.000 0.222 277 V C -0.252 175.910 176.094 0.113 0.000 1.247 277 V CA 1.406 63.784 62.300 0.130 0.000 1.281 277 V CB 1.872 33.794 31.823 0.164 0.000 1.169 277 V HN 0.386 8.618 8.190 0.071 0.000 0.512 278 D N 2.254 122.706 120.400 0.086 0.000 2.541 278 D HA 0.061 nan 4.640 nan 0.000 0.231 278 D C -1.113 175.260 176.300 0.121 0.000 1.163 278 D CA 0.800 54.845 54.000 0.074 0.000 1.077 278 D CB -1.897 38.920 40.800 0.030 0.000 1.110 278 D HN -0.378 8.030 8.370 0.063 0.000 0.499 279 I N 2.300 122.981 120.570 0.186 0.000 2.406 279 I HA 0.169 nan 4.170 nan 0.000 0.290 279 I C -0.794 175.522 176.117 0.332 0.000 0.999 279 I CA -2.127 59.339 61.300 0.277 0.000 1.124 279 I CB 1.582 39.802 38.000 0.367 0.000 1.289 279 I HN -0.273 8.011 8.210 0.179 0.033 0.441 280 S N 8.312 124.183 115.700 0.284 0.000 2.590 280 S HA 0.224 nan 4.470 nan 0.000 0.282 280 S C -0.243 174.621 174.600 0.440 0.000 1.136 280 S CA -0.828 57.536 58.200 0.273 0.000 1.030 280 S CB 1.339 64.631 63.200 0.152 0.000 1.195 280 S HN 0.042 8.491 8.310 0.233 0.000 0.506 281 K N 1.742 122.342 120.400 0.333 0.000 3.100 281 K HA 0.018 nan 4.320 nan 0.000 0.256 281 K C -1.306 175.384 176.600 0.149 0.000 1.146 281 K CA 0.695 57.163 56.287 0.302 0.000 1.233 281 K CB -0.884 31.758 32.500 0.237 0.000 1.226 281 K HN 0.312 8.697 8.250 0.225 0.000 0.442 282 D N -1.748 118.732 120.400 0.132 0.000 2.259 282 D HA -0.028 nan 4.640 nan 0.000 0.301 282 D C -0.385 175.953 176.300 0.064 0.000 1.149 282 D CA 0.234 54.283 54.000 0.081 0.000 1.012 282 D CB 0.384 41.233 40.800 0.082 0.000 1.797 282 D HN -0.628 7.729 8.370 0.178 0.120 0.513 283 D N 3.503 123.962 120.400 0.097 0.000 2.554 283 D HA 0.023 nan 4.640 nan 0.000 0.251 283 D C -0.670 175.643 176.300 0.021 0.000 1.213 283 D CA 0.081 54.132 54.000 0.085 0.000 0.900 283 D CB 0.117 41.011 40.800 0.156 0.000 1.135 283 D HN 0.029 8.481 8.370 0.135 0.000 0.522 284 P HA -0.067 nan 4.420 nan 0.000 0.302 284 P C -0.326 176.956 177.300 -0.030 0.000 1.301 284 P CA -0.068 63.013 63.100 -0.031 0.000 0.770 284 P CB 0.560 32.239 31.700 -0.035 0.000 1.458 285 E N -1.253 118.934 120.200 -0.022 0.000 2.463 285 E HA -0.111 nan 4.350 nan 0.000 0.201 285 E C 1.786 178.419 176.600 0.055 0.000 1.045 285 E CA 1.303 57.711 56.400 0.013 0.000 0.872 285 E CB -0.177 29.532 29.700 0.015 0.000 0.797 285 E HN 0.451 8.795 8.360 -0.026 0.000 0.538 286 V N -5.420 114.475 119.914 -0.032 0.000 0.413 286 V HA -0.505 nan 4.120 nan 0.000 0.087 286 V C -0.902 175.095 176.094 -0.162 0.000 2.753 286 V CA 1.885 64.096 62.300 -0.148 0.000 3.809 286 V CB -1.143 30.641 31.823 -0.065 0.000 1.090 286 V HN 0.208 8.273 8.190 -0.063 0.088 1.133 287 Q N -2.946 116.872 119.800 0.031 0.000 2.397 287 Q HA -0.403 nan 4.340 nan 0.000 0.352 287 Q C -1.067 174.954 176.000 0.035 0.000 1.363 287 Q CA 0.720 56.556 55.803 0.054 0.000 0.937 287 Q CB -1.331 27.392 28.738 -0.025 0.000 1.084 287 Q HN -0.311 7.905 8.270 0.110 0.120 0.314 288 F N 1.251 121.214 119.950 0.021 0.000 2.384 288 F HA 0.287 nan 4.527 nan 0.000 0.338 288 F C -0.331 175.552 175.800 0.140 0.000 1.103 288 F CA 0.143 58.172 58.000 0.049 0.000 1.157 288 F CB 1.378 40.461 39.000 0.139 0.000 1.167 288 F HN 0.060 8.675 8.300 0.525 0.000 0.529 289 S N 1.489 117.327 115.700 0.230 0.000 2.603 289 S HA 0.307 nan 4.470 nan 0.000 0.274 289 S C -2.493 172.305 174.600 0.330 0.000 1.168 289 S CA -0.730 57.667 58.200 0.328 0.000 0.963 289 S CB 2.237 65.575 63.200 0.230 0.000 1.078 289 S HN 0.432 8.749 8.310 0.011 0.000 0.477 290 W N 0.194 121.650 121.300 0.260 0.000 2.509 290 W HA 0.334 nan 4.660 nan 0.000 0.351 290 W C -1.119 175.589 176.519 0.314 0.000 1.107 290 W CA -1.227 56.300 57.345 0.303 0.000 1.264 290 W CB 2.059 31.685 29.460 0.276 0.000 1.312 290 W HN 0.335 8.973 8.180 0.763 0.000 0.608 291 F N 0.136 120.260 119.950 0.290 0.000 2.500 291 F HA 0.258 nan 4.527 nan 0.000 0.349 291 F C -1.456 174.360 175.800 0.028 0.000 1.127 291 F CA -0.343 57.729 58.000 0.121 0.000 0.998 291 F CB 2.323 41.357 39.000 0.057 0.000 1.237 291 F HN 0.352 8.947 8.300 0.657 0.099 0.439 300 E N -1.336 118.200 120.200 -1.106 0.000 8.073 300 E HA -0.210 nan 4.350 nan 0.000 0.466 300 E C -2.802 173.590 176.600 -0.348 0.000 0.782 300 E CA 0.385 56.289 56.400 -0.826 0.000 1.366 300 E CB 0.071 29.337 29.700 -0.723 0.000 0.986 300 E HN -0.140 7.525 8.360 -1.158 0.000 0.263 301 V N 3.425 123.235 119.914 -0.172 0.000 3.264 301 V HA 0.169 nan 4.120 nan 0.000 0.294 301 V C -2.059 174.001 176.094 -0.056 0.000 1.429 301 V CA -1.139 61.010 62.300 -0.252 0.000 1.053 301 V CB 4.111 35.811 31.823 -0.205 0.000 1.128 301 V HN 0.091 8.251 8.190 -0.050 0.000 0.452 302 H N 2.475 121.555 119.070 0.017 0.000 2.846 302 H HA 0.301 nan 4.556 nan 0.000 0.278 302 H C 0.389 175.718 175.328 0.002 0.000 1.117 302 H CA -1.099 54.964 56.048 0.025 0.000 1.406 302 H CB -1.135 28.634 29.762 0.011 0.000 1.445 302 H HN 0.255 8.049 8.280 -0.810 0.000 0.469 303 T N 1.964 116.581 114.554 0.105 0.000 2.486 303 T HA -0.277 nan 4.350 nan 0.000 0.257 303 T C -0.076 174.597 174.700 -0.044 0.000 1.175 303 T CA 1.365 63.444 62.100 -0.036 0.000 1.207 303 T CB 0.178 69.034 68.868 -0.020 0.000 0.864 303 T HN 0.720 9.065 8.240 0.176 0.000 0.405 304 A N 1.093 123.911 122.820 -0.003 0.000 2.115 304 A HA -0.006 nan 4.320 nan 0.000 0.228 304 A C -1.077 176.504 177.584 -0.005 0.000 2.885 304 A CA -0.282 51.750 52.037 -0.009 0.000 1.924 304 A CB -0.412 18.562 19.000 -0.043 0.000 0.211 304 A HN -0.350 7.817 8.150 0.029 0.000 0.811 305 Q N -5.556 114.255 119.800 0.019 0.000 2.436 305 Q HA -0.427 nan 4.340 nan 0.000 0.264 305 Q C -0.400 175.603 176.000 0.004 0.000 1.093 305 Q CA 1.078 56.893 55.803 0.020 0.000 0.994 305 Q CB -3.260 25.484 28.738 0.010 0.000 1.434 305 Q HN 0.197 8.490 8.270 0.038 0.000 0.520 306 T N -3.201 111.350 114.554 -0.006 0.000 2.972 306 T HA -0.190 nan 4.350 nan 0.000 0.245 306 T C -1.136 173.533 174.700 -0.052 0.000 0.977 306 T CA 0.860 62.939 62.100 -0.035 0.000 1.266 306 T CB -1.423 67.409 68.868 -0.060 0.000 0.985 306 T HN -0.242 7.942 8.240 -0.002 0.054 0.605 307 Q N 3.669 123.438 119.800 -0.051 0.000 3.449 307 Q HA 0.430 nan 4.340 nan 0.000 0.272 307 Q C -2.247 173.726 176.000 -0.046 0.000 0.787 307 Q CA -1.409 54.351 55.803 -0.072 0.000 0.904 307 Q CB 0.264 28.987 28.738 -0.025 0.000 1.536 307 Q HN -0.222 8.019 8.270 -0.034 0.009 0.387 308 P HA -0.092 nan 4.420 nan 0.000 0.222 308 P C -1.345 175.950 177.300 -0.009 0.000 1.147 308 P CA 0.221 63.311 63.100 -0.017 0.000 0.790 308 P CB 0.266 31.962 31.700 -0.007 0.000 0.780 309 R N -2.912 117.577 120.500 -0.018 0.000 3.340 309 R HA -0.420 nan 4.340 nan 0.000 0.649 309 R C -0.524 175.804 176.300 0.046 0.000 0.241 309 R CA -0.008 56.096 56.100 0.008 0.000 1.993 309 R CB -1.786 28.512 30.300 -0.003 0.000 0.816 309 R HN -0.583 7.614 8.270 -0.049 0.043 0.640 310 E N -0.488 119.740 120.200 0.047 0.000 2.396 310 E HA -0.398 nan 4.350 nan 0.000 0.348 310 E C -1.484 175.213 176.600 0.162 0.000 0.669 310 E CA 1.655 58.094 56.400 0.066 0.000 1.277 310 E CB 0.015 29.551 29.700 -0.272 0.000 0.570 310 E HN 0.264 8.643 8.360 0.031 0.000 0.433 311 E N 4.455 124.860 120.200 0.342 0.000 2.255 311 E HA 0.085 nan 4.350 nan 0.000 0.256 311 E C -1.324 175.451 176.600 0.293 0.000 0.887 311 E CA -1.572 54.956 56.400 0.213 0.000 0.782 311 E CB 1.863 31.577 29.700 0.024 0.000 1.214 311 E HN 0.085 8.828 8.360 0.468 -0.103 0.417 312 Q N 4.242 124.204 119.800 0.271 0.000 2.364 312 Q HA -0.242 nan 4.340 nan 0.000 0.263 312 Q C -0.979 174.969 176.000 -0.086 0.000 1.276 312 Q CA 0.786 56.607 55.803 0.030 0.000 0.923 312 Q CB -1.108 27.664 28.738 0.058 0.000 1.477 312 Q HN 0.464 8.895 8.270 0.268 0.000 0.484 313 F N 5.933 125.830 119.950 -0.088 0.000 2.270 313 F HA -0.106 nan 4.527 nan 0.000 0.189 313 F C 0.126 175.884 175.800 -0.069 0.000 0.694 313 F CA -0.107 57.867 58.000 -0.044 0.000 1.083 313 F CB 0.725 39.722 39.000 -0.005 0.000 2.229 313 F HN 0.039 8.305 8.300 0.103 0.096 0.686 318 T N -1.814 112.652 114.554 -0.146 0.000 2.901 318 T HA 0.384 nan 4.350 nan 0.000 0.293 318 T C -1.220 173.388 174.700 -0.153 0.000 1.084 318 T CA -1.766 60.212 62.100 -0.203 0.000 1.008 318 T CB 3.232 72.089 68.868 -0.018 0.000 1.170 318 T HN -0.923 7.291 8.240 -0.044 0.000 0.509 319 F N 1.408 121.467 119.950 0.183 0.000 2.181 319 F HA 0.237 nan 4.527 nan 0.000 0.285 319 F C -0.122 175.846 175.800 0.279 0.000 1.134 319 F CA -0.780 57.359 58.000 0.232 0.000 1.139 319 F CB 1.282 40.376 39.000 0.157 0.000 1.614 319 F HN 0.104 8.434 8.300 0.050 0.000 0.519 320 R N -1.967 118.848 120.500 0.525 0.000 2.879 320 R HA 0.090 nan 4.340 nan 0.000 0.291 320 R C -2.044 174.427 176.300 0.286 0.000 1.246 320 R CA -0.154 56.174 56.100 0.380 0.000 1.083 320 R CB 2.340 32.913 30.300 0.454 0.000 1.274 320 R HN 0.106 8.786 8.270 0.552 -0.079 0.393 321 V N 7.766 127.818 119.914 0.230 0.000 2.406 321 V HA 0.151 nan 4.120 nan 0.000 0.272 321 V C -1.039 175.052 176.094 -0.004 0.000 1.043 321 V CA -0.200 62.176 62.300 0.128 0.000 0.915 321 V CB 0.842 32.785 31.823 0.199 0.000 0.988 321 V HN 0.186 8.533 8.190 0.263 0.000 0.466 322 V N 6.373 126.237 119.914 -0.084 0.000 2.837 322 V HA 0.383 nan 4.120 nan 0.000 0.310 322 V C -0.820 175.055 176.094 -0.366 0.000 1.059 322 V CA -1.497 60.721 62.300 -0.137 0.000 1.004 322 V CB 1.466 33.282 31.823 -0.012 0.000 1.045 322 V HN 0.315 8.482 8.190 -0.037 0.000 0.465 323 S N 1.202 116.753 115.700 -0.249 0.000 2.488 323 S HA 0.086 nan 4.470 nan 0.000 0.151 323 S C -1.288 173.371 174.600 0.098 0.000 1.401 323 S CA -0.507 57.606 58.200 -0.145 0.000 1.221 323 S CB 0.562 63.594 63.200 -0.279 0.000 1.407 323 S HN 0.390 8.646 8.310 -0.089 0.000 0.406 324 A N 5.893 128.700 122.820 -0.020 0.000 3.056 324 A HA 0.243 nan 4.320 nan 0.000 0.274 324 A C -1.126 176.344 177.584 -0.189 0.000 1.661 324 A CA -1.125 50.871 52.037 -0.068 0.000 1.363 324 A CB -1.310 17.664 19.000 -0.043 0.000 1.139 324 A HN 0.195 8.316 8.150 -0.048 0.000 0.598 325 L N 2.558 123.540 121.223 -0.402 0.000 2.418 325 L HA 0.403 nan 4.340 nan 0.000 0.274 325 L C -2.012 174.620 176.870 -0.396 0.000 1.135 325 L CA -2.477 52.051 54.840 -0.519 0.000 0.870 325 L CB 1.080 42.498 42.059 -1.068 0.000 1.154 325 L HN -0.696 7.193 8.230 -0.494 0.045 0.462 326 P HA 0.541 nan 4.420 nan 0.000 0.276 326 P C -1.791 175.436 177.300 -0.122 0.000 1.252 326 P CA -0.604 62.397 63.100 -0.166 0.000 0.802 326 P CB 1.016 32.656 31.700 -0.100 0.000 1.035 327 I N -0.832 119.699 120.570 -0.066 0.000 3.004 327 I HA 0.218 nan 4.170 nan 0.000 0.305 327 I C -1.553 174.624 176.117 0.100 0.000 1.312 327 I CA -2.059 59.272 61.300 0.052 0.000 0.992 327 I CB 3.829 41.934 38.000 0.175 0.000 1.282 327 I HN -0.260 7.894 8.210 -0.093 0.000 0.449 328 M N 5.433 125.129 119.600 0.160 0.000 2.249 328 M HA -0.028 nan 4.480 nan 0.000 0.340 328 M C 0.734 177.203 176.300 0.282 0.000 1.166 328 M CA 0.716 56.147 55.300 0.218 0.000 1.115 328 M CB -0.204 32.491 32.600 0.158 0.000 1.606 328 M HN 0.565 8.946 8.290 0.151 0.000 0.448 329 H N 2.730 121.860 119.070 0.100 0.000 2.280 329 H HA -0.441 nan 4.556 nan 0.000 0.294 329 H C 2.179 177.626 175.328 0.199 0.000 1.064 329 H CA 3.885 60.011 56.048 0.131 0.000 1.208 329 H CB -0.201 29.622 29.762 0.103 0.000 1.365 329 H HN 0.521 9.227 8.280 0.709 0.000 0.511 330 Q N -2.539 117.450 119.800 0.315 0.000 2.344 330 Q HA -0.364 nan 4.340 nan 0.000 0.212 330 Q C 1.953 178.076 176.000 0.205 0.000 0.991 330 Q CA 2.902 58.837 55.803 0.220 0.000 0.897 330 Q CB -1.531 27.284 28.738 0.127 0.000 0.915 330 Q HN 0.568 9.015 8.270 0.295 0.000 0.438 331 D N 0.590 121.131 120.400 0.235 0.000 2.084 331 D HA -0.213 nan 4.640 nan 0.000 0.196 331 D C 1.621 178.085 176.300 0.273 0.000 0.985 331 D CA 3.073 57.203 54.000 0.217 0.000 0.826 331 D CB -0.413 40.535 40.800 0.247 0.000 0.978 331 D HN -0.593 7.766 8.370 0.256 0.164 0.456 332 W N 0.246 121.683 121.300 0.228 0.000 2.355 332 W HA -0.289 nan 4.660 nan 0.000 0.309 332 W C 1.317 177.923 176.519 0.144 0.000 1.206 332 W CA 2.894 60.380 57.345 0.236 0.000 1.284 332 W CB -0.234 29.326 29.460 0.166 0.000 1.145 332 W HN -0.678 7.823 8.180 0.534 0.000 0.502 333 L N -2.693 118.745 121.223 0.359 0.000 2.127 333 L HA -0.459 nan 4.340 nan 0.000 0.211 333 L C 1.220 178.125 176.870 0.059 0.000 1.089 333 L CA 2.594 57.572 54.840 0.229 0.000 0.757 333 L CB -0.352 41.895 42.059 0.314 0.000 0.899 333 L HN -0.544 7.983 8.230 0.494 0.000 0.434 334 N N -3.138 115.597 118.700 0.058 0.000 2.354 334 N HA -0.071 nan 4.740 nan 0.000 0.179 334 N C -0.471 175.008 175.510 -0.053 0.000 1.021 334 N CA 1.008 54.068 53.050 0.015 0.000 0.887 334 N CB 0.872 39.379 38.487 0.032 0.000 0.974 334 N HN -0.393 7.842 8.380 0.112 0.211 0.437 335 G N -2.711 106.019 108.800 -0.116 0.000 3.030 335 G HA2 -0.326 nan 3.960 nan 0.000 0.233 335 G HA3 -0.326 nan 3.960 nan 0.000 0.233 335 G C -1.456 173.370 174.900 -0.123 0.000 1.091 335 G CA -0.369 44.613 45.100 -0.196 0.000 1.113 335 G HN -0.841 7.249 8.290 -0.085 0.149 0.556 336 K N 0.036 120.383 120.400 -0.088 0.000 2.207 336 K HA 0.254 nan 4.320 nan 0.000 0.255 336 K C -0.487 176.031 176.600 -0.135 0.000 0.941 336 K CA -1.373 54.842 56.287 -0.120 0.000 0.825 336 K CB 2.597 34.995 32.500 -0.170 0.000 1.119 336 K HN -0.570 7.653 8.250 -0.045 0.000 0.430 337 E N 1.646 121.761 120.200 -0.142 0.000 2.392 337 E HA -0.100 nan 4.350 nan 0.000 0.256 337 E C -1.092 175.410 176.600 -0.163 0.000 1.145 337 E CA 0.402 56.786 56.400 -0.026 0.000 0.929 337 E CB 0.812 30.518 29.700 0.010 0.000 0.998 337 E HN -0.117 8.378 8.360 -0.128 -0.212 0.442 338 F N 0.209 120.290 119.950 0.218 0.000 2.931 338 F HA 0.094 nan 4.527 nan 0.000 0.375 338 F C -1.259 174.692 175.800 0.252 0.000 1.243 338 F CA -0.912 57.287 58.000 0.332 0.000 1.206 338 F CB 1.325 40.599 39.000 0.458 0.000 1.643 338 F HN 0.165 8.740 8.300 0.355 -0.062 0.593 339 K N 1.335 121.923 120.400 0.312 0.000 2.295 339 K HA 0.019 nan 4.320 nan 0.000 0.270 339 K C -0.683 175.900 176.600 -0.028 0.000 1.011 339 K CA -0.236 56.114 56.287 0.105 0.000 0.953 339 K CB 1.173 33.686 32.500 0.022 0.000 0.956 339 K HN -0.084 8.353 8.250 0.310 0.000 0.477 340 c N 2.277 120.693 118.600 -0.307 0.000 2.751 340 c HA 0.113 nan 4.570 nan 0.000 0.248 340 c C -0.408 173.414 174.090 -0.447 0.000 1.710 340 c CA -2.004 53.912 56.329 -0.689 0.000 1.676 340 c CB -1.237 40.709 42.510 -0.939 0.000 3.106 340 c HN 0.593 8.679 8.230 -0.239 0.000 0.502 341 R N 2.187 122.533 120.500 -0.257 0.000 2.478 341 R HA -0.164 nan 4.340 nan 0.000 0.281 341 R C -1.841 174.288 176.300 -0.284 0.000 0.939 341 R CA 1.674 57.641 56.100 -0.222 0.000 1.120 341 R CB 0.610 30.830 30.300 -0.134 0.000 0.885 341 R HN -0.307 7.860 8.270 -0.172 0.000 0.415 342 V N -0.490 119.224 119.914 -0.334 0.000 2.971 342 V HA 0.628 nan 4.120 nan 0.000 0.309 342 V C -2.234 173.619 176.094 -0.401 0.000 1.130 342 V CA -2.768 59.248 62.300 -0.474 0.000 0.964 342 V CB 2.784 34.122 31.823 -0.808 0.000 1.029 342 V HN -0.294 7.738 8.190 -0.263 0.000 0.427 343 N N 2.481 120.918 118.700 -0.438 0.000 2.371 343 N HA 0.307 nan 4.740 nan 0.000 0.291 343 N C -2.031 173.187 175.510 -0.487 0.000 1.053 343 N CA -0.196 52.617 53.050 -0.396 0.000 0.870 343 N CB 2.968 41.341 38.487 -0.190 0.000 1.503 343 N HN 0.086 8.219 8.380 -0.412 0.000 0.485 344 S N 2.482 117.817 115.700 -0.607 0.000 2.740 344 S HA 0.132 nan 4.470 nan 0.000 0.300 344 S C -1.104 173.426 174.600 -0.118 0.000 1.147 344 S CA -1.344 56.606 58.200 -0.418 0.000 0.871 344 S CB 1.393 64.204 63.200 -0.648 0.000 1.173 344 S HN -0.104 7.838 8.310 -0.613 0.000 0.510 345 A N 3.262 126.063 122.820 -0.031 0.000 1.873 345 A HA -0.064 nan 4.320 nan 0.000 0.215 345 A C 0.514 178.152 177.584 0.091 0.000 1.186 345 A CA 1.996 54.049 52.037 0.027 0.000 0.616 345 A CB -0.348 18.665 19.000 0.022 0.000 0.823 345 A HN 0.524 8.646 8.150 -0.048 0.000 0.442 346 A N -1.618 121.295 122.820 0.156 0.000 2.015 346 A HA -0.192 nan 4.320 nan 0.000 0.219 346 A C -0.063 177.648 177.584 0.213 0.000 1.163 346 A CA 1.354 53.494 52.037 0.171 0.000 0.646 346 A CB -0.013 19.089 19.000 0.169 0.000 0.806 346 A HN 0.089 8.331 8.150 0.154 0.000 0.448 347 F N -1.154 118.773 119.950 -0.038 0.000 2.590 347 F HA -0.028 nan 4.527 nan 0.000 0.389 347 F C -1.099 174.672 175.800 -0.048 0.000 1.049 347 F CA -1.910 56.057 58.000 -0.054 0.000 1.199 347 F CB -0.425 38.529 39.000 -0.076 0.000 1.058 347 F HN -0.226 8.421 8.300 0.626 0.029 0.556 348 P HA 0.067 nan 4.420 nan 0.000 0.236 348 P C -1.626 175.679 177.300 0.009 0.000 1.177 348 P CA 0.709 63.810 63.100 0.001 0.000 0.773 348 P CB 0.695 32.364 31.700 -0.051 0.000 0.878 349 A N -2.088 120.752 122.820 0.034 0.000 2.547 349 A HA 0.161 nan 4.320 nan 0.000 0.298 349 A C -2.820 174.811 177.584 0.079 0.000 1.062 349 A CA -1.276 50.776 52.037 0.025 0.000 0.748 349 A CB 0.978 19.964 19.000 -0.023 0.000 1.288 349 A HN -0.401 7.723 8.150 0.060 0.062 0.396 350 P HA 0.065 nan 4.420 nan 0.000 0.259 350 P C -0.922 176.361 177.300 -0.028 0.000 1.635 350 P CA -0.179 62.930 63.100 0.015 0.000 1.199 350 P CB -1.802 29.870 31.700 -0.047 0.000 1.850 351 I N -0.646 119.934 120.570 0.018 0.000 2.779 351 I HA 0.049 nan 4.170 nan 0.000 0.285 351 I C -0.959 175.077 176.117 -0.134 0.000 1.134 351 I CA 0.167 61.429 61.300 -0.064 0.000 1.398 351 I CB 1.073 39.029 38.000 -0.074 0.000 1.404 351 I HN -0.366 7.916 8.210 0.156 0.021 0.587 352 E N 3.571 123.678 120.200 -0.155 0.000 2.390 352 E HA 0.181 nan 4.350 nan 0.000 0.280 352 E C -1.985 174.527 176.600 -0.147 0.000 0.992 352 E CA -0.895 55.390 56.400 -0.191 0.000 0.790 352 E CB 2.737 32.308 29.700 -0.215 0.000 1.248 352 E HN 0.068 8.348 8.360 -0.134 0.000 0.447 353 K N -1.811 118.504 120.400 -0.141 0.000 2.513 353 K HA 0.297 nan 4.320 nan 0.000 0.251 353 K C -1.313 175.285 176.600 -0.004 0.000 0.939 353 K CA -1.187 55.060 56.287 -0.066 0.000 0.793 353 K CB 1.955 34.422 32.500 -0.055 0.000 1.241 353 K HN -0.056 8.079 8.250 -0.193 0.000 0.431 354 T N -2.332 112.258 114.554 0.060 0.000 2.788 354 T HA 0.037 nan 4.350 nan 0.000 0.280 354 T C -1.832 172.999 174.700 0.219 0.000 0.984 354 T CA -0.898 61.300 62.100 0.164 0.000 0.972 354 T CB 1.403 70.353 68.868 0.135 0.000 1.039 354 T HN 0.166 8.428 8.240 0.036 0.000 0.530 358 K N -0.094 120.071 120.400 -0.391 0.000 2.644 358 K HA 0.038 nan 4.320 nan 0.000 0.284 358 K C -0.950 175.591 176.600 -0.099 0.000 1.023 358 K CA 0.252 56.189 56.287 -0.585 0.000 0.809 358 K CB 1.561 33.638 32.500 -0.706 0.000 1.504 358 K HN -0.620 7.544 8.250 -0.143 0.000 0.365 359 T N -0.656 113.890 114.554 -0.012 0.000 3.069 359 T HA 0.141 nan 4.350 nan 0.000 0.252 359 T C -0.773 173.995 174.700 0.114 0.000 1.053 359 T CA 0.396 62.540 62.100 0.074 0.000 0.964 359 T CB -0.142 68.759 68.868 0.054 0.000 1.005 359 T HN 0.366 8.580 8.240 -0.044 0.000 0.532 360 K N -0.578 119.861 120.400 0.065 0.000 2.147 360 K HA -0.320 nan 4.320 nan 0.000 0.295 360 K C 0.185 176.906 176.600 0.203 0.000 1.670 360 K CA 0.120 56.465 56.287 0.096 0.000 0.554 360 K CB -0.908 31.646 32.500 0.090 0.000 0.875 360 K HN -0.321 7.867 8.250 -0.014 0.054 0.734 364 P HA -0.099 nan 4.420 nan 0.000 0.261 364 P C -0.944 176.531 177.300 0.291 0.000 1.183 364 P CA 0.161 63.447 63.100 0.309 0.000 0.761 364 P CB 0.293 32.074 31.700 0.136 0.000 0.785 365 R N 4.880 125.650 120.500 0.450 0.000 2.445 365 R HA 0.248 nan 4.340 nan 0.000 0.308 365 R C -1.192 175.376 176.300 0.446 0.000 0.961 365 R CA -1.570 54.742 56.100 0.354 0.000 0.862 365 R CB 2.982 33.464 30.300 0.302 0.000 1.144 365 R HN 0.175 8.714 8.270 0.639 0.114 0.447 366 A N 3.638 126.640 122.820 0.304 0.000 2.363 366 A HA 0.220 nan 4.320 nan 0.000 0.270 366 A C -2.030 175.644 177.584 0.151 0.000 1.121 366 A CA -3.116 49.089 52.037 0.279 0.000 0.800 366 A CB -0.386 18.715 19.000 0.169 0.000 1.052 366 A HN 0.230 8.511 8.150 0.218 0.000 0.493 367 P HA -0.030 nan 4.420 nan 0.000 0.276 367 P C -1.054 176.198 177.300 -0.081 0.000 1.230 367 P CA -0.519 62.590 63.100 0.015 0.000 0.776 367 P CB 0.754 32.279 31.700 -0.291 0.000 0.888 368 Q N 3.231 122.968 119.800 -0.106 0.000 2.224 368 Q HA -0.202 nan 4.340 nan 0.000 0.203 368 Q C 0.221 175.830 176.000 -0.651 0.000 0.970 368 Q CA -0.095 55.511 55.803 -0.328 0.000 0.865 368 Q CB -0.110 28.450 28.738 -0.297 0.000 0.922 368 Q HN 0.019 8.292 8.270 0.004 0.000 0.445 369 V N -0.636 118.969 119.914 -0.516 0.000 4.254 369 V HA -0.376 nan 4.120 nan 0.000 0.486 369 V C -1.442 174.322 176.094 -0.550 0.000 0.683 369 V CA 0.802 62.837 62.300 -0.442 0.000 1.904 369 V CB -0.932 30.713 31.823 -0.296 0.000 2.271 369 V HN -0.140 7.829 8.190 -0.316 0.032 0.503 370 Y N 7.808 128.085 120.300 -0.039 0.000 2.753 370 Y HA 0.332 nan 4.550 nan 0.000 0.324 370 Y C -1.133 174.771 175.900 0.007 0.000 1.147 370 Y CA -2.385 55.710 58.100 -0.008 0.000 1.173 370 Y CB 3.760 42.228 38.460 0.013 0.000 1.361 370 Y HN 0.074 8.182 8.280 -0.079 0.125 0.545 371 T N -2.714 111.995 114.554 0.258 0.000 2.971 371 T HA 0.570 nan 4.350 nan 0.000 0.304 371 T C -1.589 173.239 174.700 0.214 0.000 1.038 371 T CA -1.105 61.128 62.100 0.221 0.000 1.007 371 T CB 2.157 71.150 68.868 0.209 0.000 1.055 371 T HN -0.066 8.358 8.240 0.308 0.000 0.451 372 I N 3.492 124.193 120.570 0.218 0.000 2.439 372 I HA 0.546 nan 4.170 nan 0.000 0.285 372 I C -1.713 174.463 176.117 0.099 0.000 1.021 372 I CA -4.148 57.240 61.300 0.148 0.000 1.091 372 I CB 2.287 40.366 38.000 0.131 0.000 1.242 372 I HN 0.683 9.053 8.210 0.268 0.000 0.439 373 P HA 0.321 nan 4.420 nan 0.000 0.277 373 P C -1.975 175.153 177.300 -0.286 0.000 1.271 373 P CA -2.250 60.758 63.100 -0.153 0.000 0.795 373 P CB -1.053 30.637 31.700 -0.016 0.000 1.101 374 P HA 0.047 nan 4.420 nan 0.000 0.264 374 P C -1.740 175.388 177.300 -0.287 0.000 1.183 374 P CA -0.472 62.364 63.100 -0.440 0.000 0.763 374 P CB -0.770 30.540 31.700 -0.651 0.000 0.807 375 P HA -0.013 nan 4.420 nan 0.000 0.271 375 P C -0.735 176.499 177.300 -0.110 0.000 1.233 375 P CA -0.441 62.589 63.100 -0.116 0.000 0.789 375 P CB 1.363 33.010 31.700 -0.088 0.000 0.951 376 K N 0.652 121.011 120.400 -0.069 0.000 2.009 376 K HA -0.195 nan 4.320 nan 0.000 0.210 376 K C 1.336 177.904 176.600 -0.053 0.000 1.049 376 K CA 2.236 58.492 56.287 -0.051 0.000 0.929 376 K CB -0.322 32.162 32.500 -0.027 0.000 0.714 376 K HN 0.369 8.587 8.250 -0.054 0.000 0.440 377 E N -2.633 117.538 120.200 -0.049 0.000 2.086 377 E HA -0.263 nan 4.350 nan 0.000 0.200 377 E C 0.423 176.989 176.600 -0.057 0.000 1.012 377 E CA 2.525 58.898 56.400 -0.046 0.000 0.812 377 E CB -0.373 29.302 29.700 -0.043 0.000 0.743 377 E HN 0.197 8.529 8.360 -0.047 0.000 0.453 382 A N -0.849 121.946 122.820 -0.041 0.000 2.288 382 A HA 0.054 nan 4.320 nan 0.000 0.216 382 A C -0.546 177.023 177.584 -0.026 0.000 1.199 382 A CA 0.050 52.074 52.037 -0.023 0.000 0.891 382 A CB 0.505 19.495 19.000 -0.017 0.000 0.923 382 A HN -0.014 8.107 8.150 -0.049 0.000 0.500 383 K N -0.971 119.404 120.400 -0.043 0.000 2.187 383 K HA -0.097 nan 4.320 nan 0.000 0.247 383 K C 0.379 176.958 176.600 -0.036 0.000 1.019 383 K CA -0.287 55.974 56.287 -0.043 0.000 0.893 383 K CB 0.886 33.350 32.500 -0.059 0.000 1.025 383 K HN -0.632 7.585 8.250 -0.055 0.000 0.500 384 D N 0.443 120.824 120.400 -0.031 0.000 2.097 384 D HA -0.208 nan 4.640 nan 0.000 0.197 384 D C 0.545 176.828 176.300 -0.029 0.000 0.984 384 D CA 2.668 56.655 54.000 -0.021 0.000 0.826 384 D CB 0.480 41.270 40.800 -0.017 0.000 0.973 384 D HN 0.254 8.605 8.370 -0.032 0.000 0.460 385 K N -3.496 116.874 120.400 -0.049 0.000 2.306 385 K HA 0.429 nan 4.320 nan 0.000 0.236 385 K C -1.006 175.526 176.600 -0.113 0.000 1.013 385 K CA -1.732 54.514 56.287 -0.070 0.000 0.857 385 K CB 3.177 35.639 32.500 -0.064 0.000 1.214 385 K HN -0.756 7.464 8.250 -0.051 0.000 0.449 386 V N -5.427 114.390 119.914 -0.161 0.000 3.160 386 V HA 0.657 nan 4.120 nan 0.000 0.310 386 V C -1.675 174.265 176.094 -0.257 0.000 1.181 386 V CA -2.844 59.317 62.300 -0.232 0.000 1.047 386 V CB 4.228 35.843 31.823 -0.346 0.000 1.068 386 V HN 0.854 8.952 8.190 -0.154 0.000 0.441 387 S N 0.062 115.600 115.700 -0.270 0.000 2.707 387 S HA 0.574 nan 4.470 nan 0.000 0.312 387 S C -0.971 173.473 174.600 -0.261 0.000 1.116 387 S CA -0.553 57.500 58.200 -0.246 0.000 1.078 387 S CB 1.106 64.212 63.200 -0.157 0.000 0.997 387 S HN -0.182 8.128 8.310 -0.274 -0.164 0.477 388 L N 5.832 126.861 121.223 -0.323 0.000 2.265 388 L HA 0.339 nan 4.340 nan 0.000 0.289 388 L C -0.959 175.891 176.870 -0.034 0.000 1.033 388 L CA -1.144 53.562 54.840 -0.223 0.000 0.814 388 L CB 0.098 41.971 42.059 -0.309 0.000 1.203 388 L HN 0.493 8.476 8.230 -0.411 0.000 0.423 389 T N 5.789 120.448 114.554 0.175 0.000 2.928 389 T HA 0.430 nan 4.350 nan 0.000 0.284 389 T C -2.095 172.920 174.700 0.525 0.000 1.008 389 T CA -1.308 61.019 62.100 0.379 0.000 1.057 389 T CB 2.041 71.122 68.868 0.355 0.000 1.018 389 T HN 0.054 8.367 8.240 0.121 0.000 0.493 390 c N 8.524 127.458 118.600 0.556 0.000 2.271 390 c HA 0.614 nan 4.570 nan 0.000 0.323 390 c C -1.072 173.083 174.090 0.107 0.000 1.245 390 c CA -1.967 54.497 56.329 0.225 0.000 1.548 390 c CB 0.134 42.558 42.510 -0.144 0.000 2.214 390 c HN 0.515 9.066 8.230 0.623 0.053 0.477 391 M N 10.301 129.938 119.600 0.062 0.000 2.206 391 M HA 0.439 nan 4.480 nan 0.000 0.353 391 M C -1.308 174.953 176.300 -0.065 0.000 1.242 391 M CA -0.775 54.448 55.300 -0.128 0.000 1.179 391 M CB 0.425 33.000 32.600 -0.042 0.000 1.374 391 M HN 0.072 8.446 8.290 0.139 0.000 0.427 392 I N 1.685 122.197 120.570 -0.097 0.000 2.365 392 I HA 0.551 nan 4.170 nan 0.000 0.291 392 I C -2.310 173.926 176.117 0.199 0.000 1.004 392 I CA -0.934 60.348 61.300 -0.030 0.000 1.311 392 I CB 1.042 38.959 38.000 -0.139 0.000 1.401 392 I HN 0.449 8.579 8.210 -0.134 0.000 0.491 393 T N 1.060 115.753 114.554 0.233 0.000 2.838 393 T HA 0.440 nan 4.350 nan 0.000 0.292 393 T C -0.960 173.933 174.700 0.320 0.000 1.113 393 T CA -1.684 60.609 62.100 0.322 0.000 1.008 393 T CB 3.082 72.058 68.868 0.181 0.000 1.259 393 T HN 0.090 8.387 8.240 0.094 0.000 0.520 394 D N -1.106 119.405 120.400 0.184 0.000 2.859 394 D HA -0.455 nan 4.640 nan 0.000 0.215 394 D C -0.984 175.418 176.300 0.170 0.000 1.253 394 D CA 1.447 55.514 54.000 0.112 0.000 0.673 394 D CB -2.716 38.142 40.800 0.096 0.000 0.941 394 D HN -0.022 8.453 8.370 0.176 0.000 0.394 395 F N -5.540 114.488 119.950 0.131 0.000 2.671 395 F HA 0.961 nan 4.527 nan 0.000 0.373 395 F C -2.071 173.863 175.800 0.223 0.000 1.122 395 F CA -2.472 55.549 58.000 0.036 0.000 1.082 395 F CB 2.801 41.611 39.000 -0.317 0.000 1.399 395 F HN -0.767 7.255 8.300 -0.464 0.000 0.509 396 F N -2.182 117.936 119.950 0.280 0.000 2.655 396 F HA 0.311 nan 4.527 nan 0.000 0.324 396 F C -2.970 173.093 175.800 0.439 0.000 1.081 396 F CA -1.141 57.001 58.000 0.236 0.000 1.088 396 F CB 3.168 42.287 39.000 0.197 0.000 1.327 396 F HN 0.236 8.835 8.300 0.498 0.000 0.522 397 P HA 0.345 nan 4.420 nan 0.000 0.325 397 P C -1.525 175.520 177.300 -0.425 0.000 1.298 397 P CA -0.975 61.565 63.100 -0.934 0.000 0.771 397 P CB 1.941 33.055 31.700 -0.978 0.000 1.389 398 E N -3.779 115.977 120.200 -0.740 0.000 2.463 398 E HA -0.341 nan 4.350 nan 0.000 0.201 398 E C -0.298 176.235 176.600 -0.111 0.000 1.045 398 E CA 2.005 58.172 56.400 -0.389 0.000 0.872 398 E CB -0.812 28.632 29.700 -0.427 0.000 0.797 398 E HN 0.319 8.075 8.360 -1.007 0.000 0.538 399 D N 0.351 120.701 120.400 -0.083 0.000 2.385 399 D HA -0.008 nan 4.640 nan 0.000 0.260 399 D C -1.647 174.673 176.300 0.034 0.000 1.326 399 D CA 1.037 55.023 54.000 -0.023 0.000 1.023 399 D CB -1.325 39.484 40.800 0.015 0.000 1.083 399 D HN -0.355 7.848 8.370 -0.144 0.081 0.517 400 I N 1.976 122.519 120.570 -0.046 0.000 2.984 400 I HA 0.515 nan 4.170 nan 0.000 0.303 400 I C -3.101 172.951 176.117 -0.108 0.000 1.381 400 I CA -1.048 60.188 61.300 -0.105 0.000 0.988 400 I CB 3.925 41.702 38.000 -0.372 0.000 1.307 400 I HN -0.398 7.774 8.210 -0.063 0.000 0.460 401 T N 4.481 118.972 114.554 -0.105 0.000 2.916 401 T HA 0.446 nan 4.350 nan 0.000 0.305 401 T C -2.468 172.191 174.700 -0.069 0.000 1.119 401 T CA -1.268 60.795 62.100 -0.063 0.000 1.008 401 T CB 2.768 71.614 68.868 -0.037 0.000 1.129 401 T HN -0.081 8.090 8.240 -0.115 0.000 0.480 406 W N -0.614 120.287 121.300 -0.665 0.000 2.758 406 W HA 0.636 nan 4.660 nan 0.000 0.355 406 W C -1.064 175.353 176.519 -0.171 0.000 1.223 406 W CA -0.566 56.601 57.345 -0.297 0.000 1.182 406 W CB 1.894 31.222 29.460 -0.219 0.000 1.464 406 W HN -0.032 7.613 8.180 -0.892 0.000 0.630 407 Q N -1.182 118.796 119.800 0.297 0.000 3.068 407 Q HA 0.177 nan 4.340 nan 0.000 0.209 407 Q C -1.293 174.802 176.000 0.158 0.000 0.802 407 Q CA -0.403 55.498 55.803 0.164 0.000 0.848 407 Q CB 2.688 31.466 28.738 0.066 0.000 1.459 407 Q HN 0.263 8.841 8.270 0.512 0.000 0.455 415 A N 0.948 123.793 122.820 0.042 0.000 2.545 415 A HA -0.007 nan 4.320 nan 0.000 0.253 415 A C -1.457 176.191 177.584 0.107 0.000 1.074 415 A CA -0.041 52.038 52.037 0.070 0.000 0.760 415 A CB -0.632 18.412 19.000 0.073 0.000 1.005 415 A HN 0.002 8.170 8.150 0.031 0.000 0.506 416 P HA 0.350 nan 4.420 nan 0.000 0.338 416 P C -2.058 175.415 177.300 0.288 0.000 1.273 416 P CA -0.918 62.300 63.100 0.197 0.000 0.778 416 P CB 1.527 33.356 31.700 0.216 0.000 1.452 417 E N -1.286 119.069 120.200 0.258 0.000 2.447 417 E HA 0.232 nan 4.350 nan 0.000 0.258 417 E C 0.034 176.739 176.600 0.175 0.000 0.916 417 E CA -0.879 55.645 56.400 0.207 0.000 0.846 417 E CB 2.185 31.942 29.700 0.095 0.000 1.517 417 E HN -0.083 8.403 8.360 0.210 0.000 0.418 418 N N -3.817 114.896 118.700 0.022 0.000 2.292 418 N HA -0.429 nan 4.740 nan 0.000 0.219 418 N C -1.076 174.396 175.510 -0.064 0.000 1.011 418 N CA 1.859 54.889 53.050 -0.033 0.000 2.776 418 N CB -0.535 37.939 38.487 -0.022 0.000 0.819 418 N HN 0.409 8.778 8.380 -0.018 0.000 0.457 419 Y N 0.142 120.412 120.300 -0.050 0.000 2.881 419 Y HA -0.265 nan 4.550 nan 0.000 0.335 419 Y C -1.000 174.947 175.900 0.078 0.000 1.263 419 Y CA 0.232 58.321 58.100 -0.019 0.000 1.572 419 Y CB -0.208 38.329 38.460 0.128 0.000 1.237 419 Y HN -0.406 7.965 8.280 0.319 0.101 0.568 420 K N 5.691 126.144 120.400 0.087 0.000 2.318 420 K HA 0.376 nan 4.320 nan 0.000 0.249 420 K C -1.946 174.757 176.600 0.171 0.000 0.942 420 K CA -1.818 54.488 56.287 0.031 0.000 0.808 420 K CB 4.105 36.599 32.500 -0.009 0.000 1.189 420 K HN -0.083 8.254 8.250 0.145 0.000 0.428 421 N N 0.907 119.687 118.700 0.134 0.000 2.342 421 N HA 0.521 nan 4.740 nan 0.000 0.293 421 N C -0.418 175.157 175.510 0.108 0.000 1.026 421 N CA -0.753 52.395 53.050 0.163 0.000 0.857 421 N CB 1.900 40.480 38.487 0.156 0.000 1.256 421 N HN 0.004 8.422 8.380 0.064 0.000 0.484 422 T N 0.541 115.174 114.554 0.131 0.000 2.754 422 T HA 0.096 nan 4.350 nan 0.000 0.286 422 T C -0.569 174.165 174.700 0.057 0.000 0.997 422 T CA -0.488 61.666 62.100 0.091 0.000 0.982 422 T CB 0.574 69.518 68.868 0.126 0.000 1.027 422 T HN 0.153 8.502 8.240 0.183 0.000 0.529 423 Q N -0.773 119.040 119.800 0.023 0.000 2.241 423 Q HA 0.409 nan 4.340 nan 0.000 0.254 423 Q C -2.306 173.689 176.000 -0.009 0.000 0.917 423 Q CA -3.003 52.807 55.803 0.011 0.000 0.919 423 Q CB -0.702 28.038 28.738 0.003 0.000 1.237 423 Q HN 0.486 8.766 8.270 0.016 0.000 0.434 424 P HA -0.089 nan 4.420 nan 0.000 0.258 424 P C -1.455 175.882 177.300 0.063 0.000 1.172 424 P CA 0.813 63.965 63.100 0.088 0.000 0.762 424 P CB 0.028 31.811 31.700 0.138 0.000 0.764 425 I N -0.084 120.390 120.570 -0.160 0.000 2.498 425 I HA 0.280 nan 4.170 nan 0.000 0.290 425 I C -1.652 174.282 176.117 -0.305 0.000 1.032 425 I CA -2.580 58.590 61.300 -0.218 0.000 1.073 425 I CB 2.484 40.337 38.000 -0.244 0.000 1.251 425 I HN -0.386 7.599 8.210 -0.376 0.000 0.426 426 M N 5.076 124.448 119.600 -0.380 0.000 2.292 426 M HA -0.195 nan 4.480 nan 0.000 0.342 426 M C -0.699 175.533 176.300 -0.113 0.000 1.538 426 M CA 0.176 55.169 55.300 -0.512 0.000 1.163 426 M CB 0.015 32.290 32.600 -0.542 0.000 1.823 426 M HN 0.162 8.284 8.290 -0.281 0.000 0.462 427 D N 7.643 128.061 120.400 0.031 0.000 2.380 427 D HA 0.072 nan 4.640 nan 0.000 0.254 427 D C 0.463 176.761 176.300 -0.003 0.000 1.288 427 D CA 0.210 54.275 54.000 0.108 0.000 1.008 427 D CB 1.751 42.607 40.800 0.094 0.000 1.099 427 D HN -0.201 8.160 8.370 -0.015 0.000 0.537 434 S N 1.701 117.398 115.700 -0.004 0.000 2.546 434 S HA 0.338 nan 4.470 nan 0.000 0.265 434 S C -1.426 173.129 174.600 -0.076 0.000 1.190 434 S CA -0.124 58.127 58.200 0.085 0.000 1.014 434 S CB 1.443 64.682 63.200 0.064 0.000 1.087 434 S HN -0.452 8.141 8.310 -0.015 -0.292 0.525 435 Y N -2.984 117.133 120.300 -0.306 0.000 2.715 435 Y HA 0.440 nan 4.550 nan 0.000 0.331 435 Y C -1.344 174.306 175.900 -0.417 0.000 1.197 435 Y CA -0.657 57.140 58.100 -0.506 0.000 1.079 435 Y CB 4.910 42.744 38.460 -1.044 0.000 1.298 435 Y HN -0.622 7.666 8.280 -0.118 -0.079 0.477 436 F N -6.645 113.185 119.950 -0.201 0.000 2.725 436 F HA 0.447 nan 4.527 nan 0.000 0.311 436 F C -3.021 172.940 175.800 0.269 0.000 1.121 436 F CA -0.450 57.639 58.000 0.149 0.000 0.978 436 F CB 2.185 41.221 39.000 0.059 0.000 1.274 436 F HN -0.205 7.927 8.300 -0.281 0.000 0.440 437 V N -0.749 119.328 119.914 0.272 0.000 2.971 437 V HA 0.602 nan 4.120 nan 0.000 0.309 437 V C -2.214 173.918 176.094 0.063 0.000 1.130 437 V CA -0.992 61.383 62.300 0.126 0.000 0.964 437 V CB 4.023 35.929 31.823 0.139 0.000 1.029 437 V HN 0.782 9.093 8.190 0.386 0.110 0.427 438 Y N 2.868 123.280 120.300 0.188 0.000 2.360 438 Y HA 0.468 nan 4.550 nan 0.000 0.337 438 Y C -1.583 174.442 175.900 0.208 0.000 1.039 438 Y CA -1.777 56.449 58.100 0.211 0.000 1.109 438 Y CB 3.031 41.614 38.460 0.205 0.000 1.201 438 Y HN 0.247 8.773 8.280 0.410 0.000 0.458 439 S N 1.026 116.975 115.700 0.414 0.000 2.707 439 S HA 0.383 nan 4.470 nan 0.000 0.312 439 S C -1.899 173.084 174.600 0.638 0.000 1.116 439 S CA -1.387 57.120 58.200 0.512 0.000 1.078 439 S CB 1.272 64.770 63.200 0.497 0.000 0.997 439 S HN 0.385 8.900 8.310 0.401 0.036 0.477 440 K N 8.861 129.483 120.400 0.371 0.000 2.211 440 K HA 0.497 nan 4.320 nan 0.000 0.275 440 K C -2.292 174.215 176.600 -0.155 0.000 1.024 440 K CA -0.985 55.372 56.287 0.117 0.000 0.887 440 K CB 2.044 34.576 32.500 0.054 0.000 1.084 440 K HN 0.124 8.565 8.250 0.318 0.000 0.463 441 L N 6.258 127.142 121.223 -0.565 0.000 2.307 441 L HA 0.342 nan 4.340 nan 0.000 0.284 441 L C -2.551 174.041 176.870 -0.464 0.000 1.023 441 L CA -1.417 52.945 54.840 -0.796 0.000 0.810 441 L CB 3.193 44.263 42.059 -1.648 0.000 1.231 441 L HN 0.738 8.543 8.230 -0.522 0.112 0.423 442 N N 6.076 124.602 118.700 -0.289 0.000 2.372 442 N HA 0.654 nan 4.740 nan 0.000 0.291 442 N C -1.031 174.384 175.510 -0.157 0.000 1.024 442 N CA -0.759 52.169 53.050 -0.204 0.000 0.873 442 N CB 2.182 40.594 38.487 -0.125 0.000 1.206 442 N HN 0.130 8.370 8.380 -0.233 0.000 0.486 443 V N -3.497 116.323 119.914 -0.158 0.000 3.253 443 V HA 0.396 nan 4.120 nan 0.000 0.300 443 V C -2.267 173.801 176.094 -0.044 0.000 1.398 443 V CA -2.330 59.928 62.300 -0.070 0.000 1.067 443 V CB 2.851 34.635 31.823 -0.065 0.000 1.102 443 V HN 0.025 8.099 8.190 -0.193 0.000 0.455 444 Q N -0.961 118.858 119.800 0.031 0.000 2.212 444 Q HA 0.330 nan 4.340 nan 0.000 0.238 444 Q C 1.056 177.113 176.000 0.095 0.000 0.955 444 Q CA -1.084 54.743 55.803 0.041 0.000 0.906 444 Q CB 1.184 29.953 28.738 0.051 0.000 1.215 444 Q HN 0.072 8.384 8.270 0.070 0.000 0.478 445 K N 1.664 122.113 120.400 0.082 0.000 2.103 445 K HA -0.414 nan 4.320 nan 0.000 0.207 445 K C 2.268 178.985 176.600 0.195 0.000 1.048 445 K CA 3.923 60.295 56.287 0.142 0.000 0.930 445 K CB -0.489 32.066 32.500 0.091 0.000 0.716 445 K HN -0.113 8.164 8.250 0.046 0.000 0.444 446 S N -1.552 114.232 115.700 0.140 0.000 2.368 446 S HA -0.336 nan 4.470 nan 0.000 0.225 446 S C 1.850 176.546 174.600 0.160 0.000 1.030 446 S CA 3.684 61.961 58.200 0.128 0.000 0.999 446 S CB -0.788 62.465 63.200 0.089 0.000 0.844 446 S HN 0.158 8.518 8.310 0.108 0.015 0.459 447 N N 2.028 120.846 118.700 0.197 0.000 2.058 447 N HA -0.272 nan 4.740 nan 0.000 0.191 447 N C 1.247 176.988 175.510 0.385 0.000 1.037 447 N CA 2.374 55.585 53.050 0.269 0.000 0.848 447 N CB -0.522 38.152 38.487 0.313 0.000 1.021 447 N HN -0.814 7.671 8.380 0.175 0.000 0.422 448 W N -0.090 121.329 121.300 0.199 0.000 2.352 448 W HA -0.397 nan 4.660 nan 0.000 0.322 448 W C 1.969 178.637 176.519 0.249 0.000 1.208 448 W CA 3.429 60.887 57.345 0.188 0.000 1.286 448 W CB 0.235 29.680 29.460 -0.024 0.000 1.167 448 W HN -0.096 8.339 8.180 0.425 0.000 0.469 449 E N -1.650 118.660 120.200 0.182 0.000 2.273 449 E HA -0.377 nan 4.350 nan 0.000 0.198 449 E C 1.517 178.172 176.600 0.091 0.000 1.002 449 E CA 2.172 58.724 56.400 0.254 0.000 0.828 449 E CB -0.299 29.584 29.700 0.306 0.000 0.747 449 E HN -0.387 8.226 8.360 0.421 0.000 0.491 450 A N -2.392 120.465 122.820 0.062 0.000 2.265 450 A HA 0.023 nan 4.320 nan 0.000 0.213 450 A C 0.205 177.761 177.584 -0.047 0.000 1.255 450 A CA -0.479 51.565 52.037 0.011 0.000 0.862 450 A CB -0.689 18.335 19.000 0.041 0.000 0.852 450 A HN -0.609 7.570 8.150 0.119 0.043 0.484 451 G N -0.843 107.893 108.800 -0.107 0.000 2.424 451 G HA2 -0.435 nan 3.960 nan 0.000 0.294 451 G HA3 -0.435 nan 3.960 nan 0.000 0.294 451 G C 0.271 175.101 174.900 -0.117 0.000 0.939 451 G CA 0.705 45.715 45.100 -0.150 0.000 1.143 451 G HN -0.280 7.804 8.290 -0.121 0.133 0.507 452 N N -0.885 117.749 118.700 -0.110 0.000 2.515 452 N HA -0.053 nan 4.740 nan 0.000 0.185 452 N C -0.949 174.325 175.510 -0.394 0.000 1.109 452 N CA -0.348 52.562 53.050 -0.234 0.000 0.903 452 N CB 0.780 39.111 38.487 -0.261 0.000 0.969 452 N HN -0.312 8.056 8.380 -0.018 0.001 0.450 453 T N -0.358 114.018 114.554 -0.297 0.000 0.547 453 T HA -0.347 nan 4.350 nan 0.000 0.773 453 T C -1.492 172.979 174.700 -0.383 0.000 0.992 453 T CA 1.476 63.477 62.100 -0.165 0.000 4.073 453 T CB -0.525 68.288 68.868 -0.092 0.000 2.301 453 T HN -0.176 7.922 8.240 -0.138 0.060 0.397 454 F N 3.309 123.357 119.950 0.164 0.000 2.546 454 F HA 0.458 nan 4.527 nan 0.000 0.320 454 F C -0.979 174.985 175.800 0.274 0.000 1.076 454 F CA -1.934 56.217 58.000 0.251 0.000 0.928 454 F CB 3.939 43.138 39.000 0.332 0.000 1.189 454 F HN 0.395 9.013 8.300 0.530 0.000 0.465 455 T N 3.166 117.961 114.554 0.402 0.000 2.886 455 T HA 0.538 nan 4.350 nan 0.000 0.292 455 T C -2.506 172.187 174.700 -0.012 0.000 1.012 455 T CA -0.376 61.830 62.100 0.176 0.000 0.982 455 T CB 2.555 71.466 68.868 0.071 0.000 1.018 455 T HN 0.068 8.508 8.240 0.420 0.052 0.451 456 c N 6.481 124.889 118.600 -0.321 0.000 2.281 456 c HA 0.606 nan 4.570 nan 0.000 0.323 456 c C -1.734 172.116 174.090 -0.400 0.000 1.270 456 c CA -2.785 53.104 56.329 -0.733 0.000 1.559 456 c CB 0.199 41.972 42.510 -1.230 0.000 2.239 456 c HN 0.702 8.806 8.230 -0.211 0.000 0.488 457 S N 8.890 124.398 115.700 -0.319 0.000 2.462 457 S HA 0.658 nan 4.470 nan 0.000 0.294 457 S C -2.235 172.261 174.600 -0.174 0.000 1.144 457 S CA -0.360 57.742 58.200 -0.162 0.000 1.088 457 S CB 1.470 64.630 63.200 -0.067 0.000 1.009 457 S HN 0.820 8.802 8.310 -0.371 0.105 0.484 458 V N 5.946 125.781 119.914 -0.132 0.000 2.588 458 V HA 0.815 nan 4.120 nan 0.000 0.304 458 V C -2.539 173.515 176.094 -0.066 0.000 1.042 458 V CA -1.748 60.464 62.300 -0.146 0.000 0.877 458 V CB 3.107 34.798 31.823 -0.221 0.000 0.996 458 V HN 0.279 8.405 8.190 -0.107 0.000 0.425 459 L N 9.462 130.654 121.223 -0.053 0.000 2.319 459 L HA 0.615 nan 4.340 nan 0.000 0.281 459 L C -2.197 174.673 176.870 0.000 0.000 1.005 459 L CA -0.552 54.293 54.840 0.008 0.000 0.828 459 L CB 1.363 43.435 42.059 0.022 0.000 1.227 459 L HN 0.498 8.675 8.230 -0.089 0.000 0.415 460 H N 2.845 121.844 119.070 -0.117 0.000 2.954 460 H HA 0.268 nan 4.556 nan 0.000 0.361 460 H C 0.208 175.457 175.328 -0.132 0.000 1.122 460 H CA -0.885 55.072 56.048 -0.153 0.000 1.217 460 H CB 3.358 32.996 29.762 -0.207 0.000 1.776 460 H HN 0.304 8.619 8.280 0.059 0.000 0.533 461 E N 6.895 126.663 120.200 -0.720 0.000 2.097 461 E HA -0.418 nan 4.350 nan 0.000 0.196 461 E C 1.287 177.639 176.600 -0.413 0.000 1.000 461 E CA 2.920 58.905 56.400 -0.692 0.000 0.804 461 E CB -0.396 28.979 29.700 -0.543 0.000 0.740 461 E HN 0.501 8.418 8.360 -0.738 0.000 0.454 462 G N -1.982 106.527 108.800 -0.485 0.000 2.653 462 G HA2 -0.196 nan 3.960 nan 0.000 0.212 462 G HA3 -0.196 nan 3.960 nan 0.000 0.212 462 G C 0.227 175.158 174.900 0.052 0.000 1.138 462 G CA 0.038 45.098 45.100 -0.067 0.000 0.782 462 G HN -0.546 7.036 8.290 -1.180 0.000 0.535 463 L N -1.176 120.075 121.223 0.048 0.000 2.439 463 L HA 0.046 nan 4.340 nan 0.000 0.261 463 L C 0.115 177.076 176.870 0.151 0.000 1.153 463 L CA -0.522 54.377 54.840 0.097 0.000 0.808 463 L CB 0.845 42.949 42.059 0.075 0.000 1.126 463 L HN -0.581 7.406 8.230 -0.048 0.214 0.460 464 H N 3.137 122.229 119.070 0.035 0.000 3.091 464 H HA -0.205 nan 4.556 nan 0.000 0.289 464 H C 0.089 175.460 175.328 0.073 0.000 0.995 464 H CA 1.769 57.840 56.048 0.039 0.000 1.461 464 H CB -0.174 29.588 29.762 -0.001 0.000 1.510 464 H HN 0.508 8.894 8.280 0.177 0.000 0.546 465 N N 5.592 124.477 118.700 0.309 0.000 2.735 465 N HA -0.436 nan 4.740 nan 0.000 0.248 465 N C -1.013 174.631 175.510 0.224 0.000 1.083 465 N CA 1.143 54.298 53.050 0.176 0.000 0.703 465 N CB -2.088 36.510 38.487 0.184 0.000 1.005 465 N HN 0.706 9.223 8.380 0.229 0.000 0.550 466 H N -7.423 111.716 119.070 0.114 0.000 2.820 466 H HA -0.560 nan 4.556 nan 0.000 0.295 466 H C -1.932 173.488 175.328 0.153 0.000 1.187 466 H CA 1.165 57.268 56.048 0.090 0.000 1.144 466 H CB -1.734 28.073 29.762 0.075 0.000 1.354 466 H HN -0.018 8.424 8.280 0.408 0.083 0.395 467 H N -5.035 114.113 119.070 0.131 0.000 3.043 467 H HA 0.220 nan 4.556 nan 0.000 0.317 467 H C -2.397 172.949 175.328 0.030 0.000 1.321 467 H CA 0.144 56.225 56.048 0.055 0.000 1.243 467 H CB 2.510 32.293 29.762 0.035 0.000 1.924 467 H HN -0.483 7.801 8.280 0.227 0.132 0.527 468 T N 1.532 115.640 114.554 -0.744 0.000 2.769 468 T HA 0.323 nan 4.350 nan 0.000 0.306 468 T C -2.541 171.932 174.700 -0.378 0.000 1.400 468 T CA -0.433 61.278 62.100 -0.649 0.000 1.007 468 T CB 3.304 72.000 68.868 -0.286 0.000 1.392 468 T HN 0.235 8.283 8.240 -0.320 0.000 0.500 469 E N -1.967 118.088 120.200 -0.242 0.000 2.431 469 E HA 0.513 nan 4.350 nan 0.000 0.287 469 E C -2.058 174.480 176.600 -0.104 0.000 1.032 469 E CA -0.717 55.603 56.400 -0.133 0.000 0.839 469 E CB 2.767 32.451 29.700 -0.027 0.000 1.218 469 E HN 0.141 8.353 8.360 -0.246 0.000 0.424 470 K N 1.287 121.624 120.400 -0.105 0.000 2.400 470 K HA 0.469 nan 4.320 nan 0.000 0.246 470 K C -2.079 174.513 176.600 -0.013 0.000 0.995 470 K CA -1.626 54.631 56.287 -0.050 0.000 0.840 470 K CB 3.933 36.407 32.500 -0.043 0.000 1.293 470 K HN 0.258 8.417 8.250 -0.150 0.000 0.445 471 S N -0.623 115.106 115.700 0.049 0.000 2.549 471 S HA 0.692 nan 4.470 nan 0.000 0.280 471 S C -0.950 173.755 174.600 0.175 0.000 1.109 471 S CA -1.416 56.852 58.200 0.112 0.000 0.905 471 S CB 1.468 64.722 63.200 0.090 0.000 1.081 471 S HN 0.032 8.372 8.310 0.051 0.000 0.477 472 L N 4.439 125.831 121.223 0.282 0.000 2.334 472 L HA 0.468 nan 4.340 nan 0.000 0.276 472 L C -1.762 175.292 176.870 0.307 0.000 1.014 472 L CA -0.676 54.369 54.840 0.342 0.000 0.815 472 L CB 2.959 45.316 42.059 0.497 0.000 1.268 472 L HN 0.700 9.134 8.230 0.339 0.000 0.428 473 S N 0.362 116.174 115.700 0.186 0.000 2.533 473 S HA 0.204 nan 4.470 nan 0.000 0.271 473 S C -1.366 173.164 174.600 -0.116 0.000 1.143 473 S CA -1.254 56.954 58.200 0.013 0.000 0.891 473 S CB 2.492 65.702 63.200 0.016 0.000 1.105 473 S HN -0.074 8.363 8.310 0.211 0.000 0.468 474 H N 0.000 118.742 119.070 -0.547 0.000 2.539 474 H HA 0.000 nan 4.556 nan 0.000 0.296 474 H CA 0.000 55.719 56.048 -0.549 0.000 1.023 474 H CB 0.000 29.156 29.762 -1.010 0.000 1.292 474 H HN 0.000 8.037 8.280 -0.406 0.000 0.496