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 1d0m_1_A DATA FIRST_RESID 40 DATA SEQUENCE MVEPQHNVMQ MGGDFANNPN AQQFIDKMVN KHGFDRQQLQ EILSQAKRLD DATA SEQUENCE SVLRLMDNQX XXXXXXXXXG PNGAWLRYRK KFITPDNVQN GVVFWNQYED DATA SEQUENCE ALNRAWQVYG VPPEIIVGII GVETRWGRVM GKTRILDALA TLSFNYPRRA DATA SEQUENCE EYFSGELETF LLMARDEQDD PLNLKGSFAG AMGYGQFMPS SYKQYAVDFS DATA SEQUENCE GDGHINLWDP VDAIGSVANY FKAHGWVKGD QVAVMANGQA PGLPNGFKTK DATA SEQUENCE YSISQLAAAG LTPQQPLGNH QQASLLRLDV GTGYQYWYGL PNFYTITRYN DATA SEQUENCE HSTHYAMAVW QLGQAVALAR VQ 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 40 M HA 0.000 nan 4.480 nan 0.000 0.227 40 M C 0.000 176.292 176.300 -0.013 0.000 1.140 40 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 40 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 41 V N 2.846 122.752 119.914 -0.014 0.000 2.439 41 V HA 0.530 4.659 4.120 0.013 0.000 0.271 41 V C -0.363 175.710 176.094 -0.034 0.000 1.040 41 V CA -0.482 61.806 62.300 -0.020 0.000 1.002 41 V CB 0.650 32.465 31.823 -0.014 0.000 1.000 41 V HN 0.658 nan 8.190 nan 0.000 0.477 42 E N 7.007 127.180 120.200 -0.045 0.000 2.376 42 E HA 0.269 4.628 4.350 0.013 0.000 0.236 42 E C -1.485 175.048 176.600 -0.111 0.000 0.962 42 E CA -1.584 54.777 56.400 -0.066 0.000 0.768 42 E CB 1.669 31.342 29.700 -0.045 0.000 1.236 42 E HN 0.559 nan 8.360 nan 0.000 0.431 43 P HA -0.149 nan 4.420 nan 0.000 0.216 43 P C -0.224 176.851 177.300 -0.375 0.000 1.153 43 P CA 0.593 63.476 63.100 -0.361 0.000 0.844 43 P CB 0.509 31.793 31.700 -0.692 0.000 0.787 44 Q N -1.262 118.349 119.800 -0.315 0.000 2.451 44 Q HA -0.207 4.141 4.340 0.013 0.000 0.305 44 Q C 0.848 176.779 176.000 -0.115 0.000 1.345 44 Q CA 0.143 55.849 55.803 -0.161 0.000 0.854 44 Q CB -1.701 26.992 28.738 -0.076 0.000 1.162 44 Q HN 0.563 nan 8.270 nan 0.000 0.440 45 H N 0.396 119.475 119.070 0.014 0.000 2.422 45 H HA -0.126 4.438 4.556 0.014 0.000 0.298 45 H C 1.968 177.304 175.328 0.014 0.000 1.098 45 H CA 1.805 57.861 56.048 0.014 0.000 1.315 45 H CB 0.029 29.798 29.762 0.011 0.000 1.382 45 H HN 0.689 nan 8.280 nan 0.000 0.523 46 N N 1.228 119.999 118.700 0.118 0.000 2.457 46 N HA -0.075 4.673 4.740 0.013 0.000 0.180 46 N C 0.647 176.184 175.510 0.046 0.000 1.050 46 N CA 0.245 53.338 53.050 0.072 0.000 0.906 46 N CB -0.641 37.879 38.487 0.055 0.000 0.968 46 N HN -0.006 nan 8.380 nan 0.000 0.445 47 V N 2.177 122.112 119.914 0.036 0.000 2.157 47 V HA 0.120 4.248 4.120 0.013 0.000 0.241 47 V C 1.081 177.197 176.094 0.036 0.000 1.349 47 V CA 0.144 62.461 62.300 0.028 0.000 1.319 47 V CB -0.365 31.469 31.823 0.018 0.000 1.421 47 V HN 0.254 nan 8.190 nan 0.000 0.501 48 M N 1.229 120.851 119.600 0.037 0.000 2.495 48 M HA 0.230 4.718 4.480 0.013 0.000 0.237 48 M C 0.599 176.918 176.300 0.032 0.000 1.131 48 M CA 0.391 55.713 55.300 0.037 0.000 1.032 48 M CB -0.108 32.514 32.600 0.035 0.000 1.513 48 M HN 0.523 nan 8.290 nan 0.000 0.488 49 Q N 1.793 121.611 119.800 0.030 0.000 2.327 49 Q HA 0.509 4.857 4.340 0.013 0.000 0.270 49 Q C -0.715 175.304 176.000 0.032 0.000 1.022 49 Q CA -0.080 55.740 55.803 0.028 0.000 0.773 49 Q CB 1.502 30.253 28.738 0.022 0.000 1.251 49 Q HN 0.406 nan 8.270 nan 0.000 0.457 50 M N 0.935 120.558 119.600 0.038 0.000 2.359 50 M HA 0.866 5.354 4.480 0.013 0.000 0.322 50 M C 0.314 176.641 176.300 0.044 0.000 1.166 50 M CA -0.518 54.811 55.300 0.047 0.000 1.067 50 M CB 1.238 33.877 32.600 0.065 0.000 1.523 50 M HN 0.472 nan 8.290 nan 0.000 0.467 51 G N -0.136 108.691 108.800 0.045 0.000 2.782 51 G HA2 0.760 4.728 3.960 0.013 0.000 0.201 51 G HA3 0.760 4.728 3.960 0.013 0.000 0.201 51 G C -0.039 174.887 174.900 0.043 0.000 1.374 51 G CA -0.621 44.499 45.100 0.034 0.000 1.039 51 G HN 1.392 nan 8.290 nan 0.000 0.576 52 G N -1.075 107.737 108.800 0.019 0.000 2.760 52 G HA2 -0.156 3.812 3.960 0.013 0.000 0.246 52 G HA3 -0.156 3.812 3.960 0.013 0.000 0.246 52 G C 0.211 175.076 174.900 -0.059 0.000 1.359 52 G CA 0.380 45.483 45.100 0.005 0.000 0.861 52 G HN 0.550 nan 8.290 nan 0.000 0.541 53 D N -0.391 119.904 120.400 -0.176 0.000 2.378 53 D HA 0.074 4.722 4.640 0.013 0.000 0.222 53 D C 1.565 177.518 176.300 -0.579 0.000 0.980 53 D CA 1.216 54.967 54.000 -0.415 0.000 0.907 53 D CB -0.116 40.316 40.800 -0.614 0.000 0.899 53 D HN 0.310 nan 8.370 nan 0.000 0.527 54 F N -0.349 119.629 119.950 0.045 0.000 2.683 54 F HA 0.435 4.969 4.527 0.012 0.000 0.306 54 F C 1.902 177.690 175.800 -0.020 0.000 1.102 54 F CA -0.664 57.354 58.000 0.030 0.000 1.244 54 F CB -0.176 38.869 39.000 0.074 0.000 1.029 54 F HN -0.152 nan 8.300 nan 0.000 0.545 55 A N 0.708 123.583 122.820 0.092 0.000 1.859 55 A HA -0.228 4.100 4.320 0.013 0.000 0.218 55 A C 1.701 179.306 177.584 0.035 0.000 1.209 55 A CA 1.906 53.976 52.037 0.054 0.000 0.639 55 A CB -0.612 18.403 19.000 0.026 0.000 0.835 55 A HN 0.323 nan 8.150 nan 0.000 0.450 56 N N 0.798 119.513 118.700 0.026 0.000 2.575 56 N HA 0.045 4.793 4.740 0.013 0.000 0.275 56 N C -0.725 174.800 175.510 0.024 0.000 1.202 56 N CA -0.007 53.055 53.050 0.019 0.000 0.945 56 N CB -0.197 38.298 38.487 0.013 0.000 1.247 56 N HN 0.403 nan 8.380 nan 0.000 0.510 57 N N 1.287 120.003 118.700 0.026 0.000 2.444 57 N HA 0.226 4.974 4.740 0.013 0.000 0.262 57 N C -1.898 173.578 175.510 -0.057 0.000 0.974 57 N CA -1.672 51.388 53.050 0.017 0.000 0.933 57 N CB 2.225 40.761 38.487 0.081 0.000 1.137 57 N HN -0.062 nan 8.380 nan 0.000 0.498 58 P HA -0.050 nan 4.420 nan 0.000 0.217 58 P C 0.897 178.155 177.300 -0.070 0.000 1.150 58 P CA 0.998 64.078 63.100 -0.033 0.000 0.832 58 P CB 0.471 32.172 31.700 0.002 0.000 0.787 59 N N -0.126 118.523 118.700 -0.085 0.000 2.120 59 N HA -0.135 4.613 4.740 0.013 0.000 0.188 59 N C 1.756 177.020 175.510 -0.411 0.000 1.024 59 N CA 1.658 54.653 53.050 -0.092 0.000 0.852 59 N CB -0.898 37.643 38.487 0.090 0.000 1.003 59 N HN 0.082 nan 8.380 nan 0.000 0.424 60 A N 1.607 123.876 122.820 -0.918 0.000 1.933 60 A HA -0.147 4.181 4.320 0.013 0.000 0.218 60 A C 2.213 179.594 177.584 -0.338 0.000 1.175 60 A CA 1.140 52.458 52.037 -1.199 0.000 0.628 60 A CB -0.285 18.121 19.000 -0.990 0.000 0.814 60 A HN 0.179 nan 8.150 nan 0.000 0.444 61 Q N -0.331 119.354 119.800 -0.192 0.000 2.079 61 Q HA -0.180 4.168 4.340 0.013 0.000 0.200 61 Q C 2.133 178.120 176.000 -0.022 0.000 0.974 61 Q CA 1.677 57.441 55.803 -0.065 0.000 0.840 61 Q CB -0.485 28.227 28.738 -0.043 0.000 0.898 61 Q HN 0.823 nan 8.270 nan 0.000 0.430 62 Q N -0.513 119.278 119.800 -0.014 0.000 2.084 62 Q HA -0.127 4.221 4.340 0.013 0.000 0.202 62 Q C 1.856 177.890 176.000 0.055 0.000 0.978 62 Q CA 1.091 56.909 55.803 0.025 0.000 0.844 62 Q CB -0.169 28.597 28.738 0.047 0.000 0.898 62 Q HN 0.273 nan 8.270 nan 0.000 0.426 63 F N 0.930 120.861 119.950 -0.030 0.000 2.134 63 F HA -0.180 4.355 4.527 0.014 0.000 0.299 63 F C 1.817 177.618 175.800 0.002 0.000 1.097 63 F CA 1.176 59.198 58.000 0.037 0.000 1.264 63 F CB -0.048 39.056 39.000 0.172 0.000 1.001 63 F HN -0.031 nan 8.300 nan 0.000 0.479 64 I N 0.186 120.793 120.570 0.062 0.000 2.226 64 I HA -0.315 3.863 4.170 0.013 0.000 0.245 64 I C 2.027 178.097 176.117 -0.078 0.000 1.100 64 I CA 1.515 62.810 61.300 -0.009 0.000 1.374 64 I CB -0.641 37.390 38.000 0.053 0.000 1.057 64 I HN 0.102 nan 8.210 nan 0.000 0.413 65 D N 0.911 121.279 120.400 -0.053 0.000 2.104 65 D HA -0.222 4.426 4.640 0.013 0.000 0.194 65 D C 2.069 178.316 176.300 -0.088 0.000 0.994 65 D CA 1.295 55.267 54.000 -0.047 0.000 0.830 65 D CB -0.221 40.562 40.800 -0.028 0.000 0.959 65 D HN 0.271 nan 8.370 nan 0.000 0.452 66 K N -0.058 120.255 120.400 -0.144 0.000 2.009 66 K HA -0.137 4.191 4.320 0.013 0.000 0.210 66 K C 2.047 178.520 176.600 -0.212 0.000 1.049 66 K CA 1.137 57.315 56.287 -0.182 0.000 0.929 66 K CB 0.024 32.396 32.500 -0.214 0.000 0.714 66 K HN -0.053 nan 8.250 nan 0.000 0.440 67 M N 0.608 120.011 119.600 -0.327 0.000 2.159 67 M HA -0.135 4.353 4.480 0.013 0.000 0.263 67 M C 2.224 178.564 176.300 0.066 0.000 1.063 67 M CA 1.152 56.320 55.300 -0.220 0.000 1.110 67 M CB -0.762 31.475 32.600 -0.606 0.000 1.374 67 M HN 0.048 nan 8.290 nan 0.000 0.411 68 V N 0.908 120.843 119.914 0.035 0.000 2.244 68 V HA -0.257 3.871 4.120 0.013 0.000 0.244 68 V C 2.382 178.504 176.094 0.046 0.000 1.042 68 V CA 2.013 64.375 62.300 0.103 0.000 1.006 68 V CB -0.968 30.891 31.823 0.060 0.000 0.641 68 V HN 0.541 nan 8.190 nan 0.000 0.446 69 N N 0.526 119.215 118.700 -0.018 0.000 2.018 69 N HA -0.283 4.465 4.740 0.013 0.000 0.196 69 N C 2.052 177.504 175.510 -0.096 0.000 1.043 69 N CA 2.296 55.316 53.050 -0.049 0.000 0.856 69 N CB -0.143 38.308 38.487 -0.061 0.000 1.042 69 N HN 0.450 nan 8.380 nan 0.000 0.423 70 K N -0.819 119.464 120.400 -0.195 0.000 2.155 70 K HA -0.093 4.235 4.320 0.013 0.000 0.203 70 K C 0.789 177.053 176.600 -0.559 0.000 1.052 70 K CA 1.107 57.143 56.287 -0.419 0.000 0.948 70 K CB 0.061 32.202 32.500 -0.598 0.000 0.728 70 K HN 0.435 nan 8.250 nan 0.000 0.448 71 H N -2.175 116.950 119.070 0.092 0.000 2.923 71 H HA 0.200 4.764 4.556 0.014 0.000 0.268 71 H C 0.754 176.156 175.328 0.123 0.000 1.148 71 H CA 0.564 56.704 56.048 0.153 0.000 1.146 71 H CB 1.498 31.442 29.762 0.303 0.000 1.607 71 H HN 0.429 nan 8.280 nan 0.000 0.566 72 G N 1.372 110.263 108.800 0.153 0.000 2.148 72 G HA2 -0.294 3.674 3.960 0.013 0.000 0.254 72 G HA3 -0.294 3.674 3.960 0.013 0.000 0.254 72 G C -0.068 174.867 174.900 0.058 0.000 0.981 72 G CA -0.184 44.959 45.100 0.071 0.000 0.670 72 G HN 0.221 nan 8.290 nan 0.000 0.528 73 F N 1.172 121.147 119.950 0.043 0.000 2.518 73 F HA 0.370 4.905 4.527 0.013 0.000 0.359 73 F C 1.066 176.881 175.800 0.026 0.000 1.118 73 F CA 0.375 58.396 58.000 0.035 0.000 1.287 73 F CB 0.637 39.659 39.000 0.036 0.000 1.132 73 F HN 0.175 nan 8.300 nan 0.000 0.587 74 D N 2.498 122.995 120.400 0.162 0.000 2.308 74 D HA 0.134 4.782 4.640 0.013 0.000 0.251 74 D C 1.291 177.684 176.300 0.155 0.000 1.127 74 D CA -0.224 53.848 54.000 0.119 0.000 0.876 74 D CB 0.817 41.655 40.800 0.063 0.000 1.176 74 D HN 0.527 nan 8.370 nan 0.000 0.446 75 R N 2.476 123.047 120.500 0.119 0.000 2.073 75 R HA -0.225 4.123 4.340 0.013 0.000 0.234 75 R C 1.447 177.804 176.300 0.096 0.000 1.134 75 R CA 1.599 57.762 56.100 0.104 0.000 0.952 75 R CB 0.040 30.389 30.300 0.081 0.000 0.850 75 R HN 0.506 nan 8.270 nan 0.000 0.433 76 Q N 0.384 120.231 119.800 0.078 0.000 2.124 76 Q HA -0.139 4.209 4.340 0.013 0.000 0.202 76 Q C 2.103 178.145 176.000 0.070 0.000 0.977 76 Q CA 1.813 57.652 55.803 0.060 0.000 0.850 76 Q CB 0.003 28.758 28.738 0.029 0.000 0.901 76 Q HN 0.497 nan 8.270 nan 0.000 0.429 77 Q N -0.584 119.267 119.800 0.084 0.000 2.046 77 Q HA -0.130 4.218 4.340 0.013 0.000 0.200 77 Q C 1.928 178.007 176.000 0.132 0.000 0.975 77 Q CA 1.041 56.900 55.803 0.094 0.000 0.836 77 Q CB -0.202 28.591 28.738 0.093 0.000 0.896 77 Q HN 0.276 nan 8.270 nan 0.000 0.428 78 L N 1.147 122.476 121.223 0.175 0.000 2.046 78 L HA -0.232 4.117 4.340 0.013 0.000 0.208 78 L C 2.097 179.053 176.870 0.142 0.000 1.077 78 L CA 1.830 56.781 54.840 0.184 0.000 0.747 78 L CB -0.415 41.754 42.059 0.184 0.000 0.896 78 L HN 0.202 nan 8.230 nan 0.000 0.432 79 Q N -0.722 119.148 119.800 0.116 0.000 2.124 79 Q HA -0.234 4.114 4.340 0.013 0.000 0.202 79 Q C 2.065 178.122 176.000 0.096 0.000 0.977 79 Q CA 1.900 57.762 55.803 0.099 0.000 0.850 79 Q CB -0.162 28.622 28.738 0.077 0.000 0.901 79 Q HN 0.642 nan 8.270 nan 0.000 0.429 80 E N 0.294 120.546 120.200 0.087 0.000 2.204 80 E HA -0.146 4.212 4.350 0.013 0.000 0.194 80 E C 1.851 178.504 176.600 0.088 0.000 0.989 80 E CA 0.666 57.111 56.400 0.075 0.000 0.824 80 E CB 0.036 29.773 29.700 0.060 0.000 0.756 80 E HN 0.368 nan 8.360 nan 0.000 0.477 81 I N 0.665 121.298 120.570 0.106 0.000 2.235 81 I HA -0.226 3.952 4.170 0.013 0.000 0.241 81 I C 2.118 178.314 176.117 0.132 0.000 1.085 81 I CA 0.848 62.217 61.300 0.115 0.000 1.378 81 I CB -0.018 38.060 38.000 0.130 0.000 1.076 81 I HN 0.090 nan 8.210 nan 0.000 0.415 82 L N 0.459 121.771 121.223 0.148 0.000 2.362 82 L HA -0.124 4.224 4.340 0.013 0.000 0.219 82 L C 2.550 179.553 176.870 0.221 0.000 1.134 82 L CA 1.093 56.043 54.840 0.183 0.000 0.807 82 L CB -0.613 41.552 42.059 0.177 0.000 0.927 82 L HN 0.374 nan 8.230 nan 0.000 0.447 83 S N -1.188 114.607 115.700 0.158 0.000 2.489 83 S HA -0.129 4.349 4.470 0.013 0.000 0.228 83 S C 1.660 176.332 174.600 0.120 0.000 0.995 83 S CA 0.316 58.597 58.200 0.134 0.000 0.934 83 S CB -0.030 63.224 63.200 0.090 0.000 0.771 83 S HN 0.516 nan 8.310 nan 0.000 0.522 84 Q N 0.787 120.659 119.800 0.120 0.000 2.392 84 Q HA 0.446 4.795 4.340 0.013 0.000 0.203 84 Q C 0.641 176.714 176.000 0.123 0.000 0.917 84 Q CA 0.173 56.033 55.803 0.096 0.000 0.939 84 Q CB 0.255 29.039 28.738 0.076 0.000 1.063 84 Q HN 0.690 nan 8.270 nan 0.000 0.516 85 A N 1.629 124.568 122.820 0.199 0.000 2.407 85 A HA 0.253 4.582 4.320 0.013 0.000 0.248 85 A C -0.307 177.456 177.584 0.299 0.000 1.082 85 A CA 0.050 52.251 52.037 0.274 0.000 0.785 85 A CB 0.370 19.581 19.000 0.353 0.000 1.020 85 A HN 0.068 nan 8.150 nan 0.000 0.489 86 K N 1.092 121.636 120.400 0.239 0.000 2.270 86 K HA 0.375 4.703 4.320 0.013 0.000 0.255 86 K C -0.342 176.317 176.600 0.100 0.000 0.936 86 K CA -0.641 55.693 56.287 0.079 0.000 0.809 86 K CB 2.328 34.846 32.500 0.030 0.000 1.131 86 K HN 0.703 nan 8.250 nan 0.000 0.427 87 R N 4.219 124.620 120.500 -0.164 0.000 2.248 87 R HA 0.173 4.521 4.340 0.013 0.000 0.337 87 R C -0.835 175.453 176.300 -0.020 0.000 1.106 87 R CA -0.298 55.750 56.100 -0.086 0.000 0.959 87 R CB -0.029 30.062 30.300 -0.348 0.000 1.075 87 R HN 0.531 nan 8.270 nan 0.000 0.480 88 L N 5.321 126.566 121.223 0.037 0.000 2.268 88 L HA 0.150 4.498 4.340 0.013 0.000 0.289 88 L C 0.721 177.598 176.870 0.012 0.000 1.064 88 L CA -0.615 54.240 54.840 0.025 0.000 0.824 88 L CB 1.338 43.427 42.059 0.050 0.000 1.202 88 L HN 0.587 nan 8.230 nan 0.000 0.433 89 D N 0.795 121.194 120.400 -0.001 0.000 2.178 89 D HA -0.155 4.493 4.640 0.013 0.000 0.201 89 D C 2.092 178.372 176.300 -0.035 0.000 0.980 89 D CA 1.652 55.645 54.000 -0.011 0.000 0.842 89 D CB 0.235 41.028 40.800 -0.012 0.000 0.948 89 D HN 0.672 nan 8.370 nan 0.000 0.472 90 S N 0.117 115.797 115.700 -0.033 0.000 2.399 90 S HA -0.109 4.370 4.470 0.013 0.000 0.231 90 S C 2.213 176.717 174.600 -0.160 0.000 1.022 90 S CA 0.660 58.802 58.200 -0.097 0.000 0.983 90 S CB -0.616 62.544 63.200 -0.067 0.000 0.803 90 S HN 0.087 nan 8.310 nan 0.000 0.480 91 V N 1.864 121.743 119.914 -0.059 0.000 2.626 91 V HA -0.036 4.092 4.120 0.013 0.000 0.252 91 V C 2.381 178.344 176.094 -0.219 0.000 1.067 91 V CA 1.397 63.644 62.300 -0.088 0.000 1.081 91 V CB -0.772 31.029 31.823 -0.036 0.000 0.686 91 V HN 0.480 nan 8.190 nan 0.000 0.468 92 L N -0.821 120.301 121.223 -0.168 0.000 2.095 92 L HA -0.036 4.312 4.340 0.013 0.000 0.204 92 L C 2.744 179.546 176.870 -0.112 0.000 1.080 92 L CA 1.236 55.975 54.840 -0.168 0.000 0.759 92 L CB -0.552 41.497 42.059 -0.016 0.000 0.914 92 L HN 0.185 nan 8.230 nan 0.000 0.439 93 R N 0.191 120.635 120.500 -0.094 0.000 2.092 93 R HA -0.095 4.253 4.340 0.013 0.000 0.231 93 R C 2.256 178.490 176.300 -0.110 0.000 1.119 93 R CA 1.083 57.138 56.100 -0.075 0.000 0.970 93 R CB -0.361 29.892 30.300 -0.078 0.000 0.864 93 R HN 0.314 nan 8.270 nan 0.000 0.440 94 L N -0.115 120.995 121.223 -0.188 0.000 2.156 94 L HA -0.105 4.243 4.340 0.013 0.000 0.208 94 L C 2.436 179.216 176.870 -0.150 0.000 1.095 94 L CA 0.707 55.421 54.840 -0.210 0.000 0.770 94 L CB -0.147 41.694 42.059 -0.363 0.000 0.914 94 L HN 0.154 nan 8.230 nan 0.000 0.439 95 M N -0.456 119.029 119.600 -0.192 0.000 2.349 95 M HA -0.126 4.362 4.480 0.013 0.000 0.266 95 M C 1.533 177.828 176.300 -0.009 0.000 1.076 95 M CA 1.559 56.753 55.300 -0.176 0.000 1.126 95 M CB -0.261 32.038 32.600 -0.502 0.000 1.392 95 M HN 0.055 nan 8.290 nan 0.000 0.440 96 D N -0.060 120.357 120.400 0.029 0.000 2.149 96 D HA -0.065 4.583 4.640 0.013 0.000 0.201 96 D C 1.046 177.380 176.300 0.057 0.000 0.972 96 D CA 1.128 55.195 54.000 0.112 0.000 0.835 96 D CB -0.480 40.386 40.800 0.109 0.000 0.966 96 D HN 0.533 nan 8.370 nan 0.000 0.476 97 N N 0.028 118.736 118.700 0.014 0.000 2.575 97 N HA -0.019 4.729 4.740 0.013 0.000 0.192 97 N C 0.408 175.930 175.510 0.019 0.000 1.200 97 N CA 0.230 53.284 53.050 0.008 0.000 0.897 97 N CB 0.375 38.851 38.487 -0.019 0.000 0.990 97 N HN 0.279 nan 8.380 nan 0.000 0.449 110 P HA 0.226 nan 4.420 nan 0.000 0.271 110 P C 0.004 177.287 177.300 -0.029 0.000 1.226 110 P CA -0.376 62.660 63.100 -0.106 0.000 0.765 110 P CB 0.977 32.375 31.700 -0.503 0.000 0.835 111 N N 0.915 119.634 118.700 0.032 0.000 2.197 111 N HA 0.310 5.058 4.740 0.013 0.000 0.228 111 N C 0.874 176.413 175.510 0.048 0.000 1.212 111 N CA -0.209 52.864 53.050 0.039 0.000 0.883 111 N CB 0.312 38.835 38.487 0.059 0.000 1.107 111 N HN 0.537 nan 8.380 nan 0.000 0.519 112 G N -0.184 108.650 108.800 0.056 0.000 2.225 112 G HA2 -0.284 3.684 3.960 0.013 0.000 0.264 112 G HA3 -0.284 3.684 3.960 0.013 0.000 0.264 112 G C 0.985 175.954 174.900 0.114 0.000 1.060 112 G CA 0.166 45.310 45.100 0.073 0.000 0.833 112 G HN 0.658 nan 8.290 nan 0.000 0.498 113 A N 0.088 123.021 122.820 0.190 0.000 1.877 113 A HA -0.007 4.321 4.320 0.013 0.000 0.216 113 A C 2.095 179.842 177.584 0.272 0.000 1.186 113 A CA 2.105 54.296 52.037 0.256 0.000 0.620 113 A CB -0.786 18.420 19.000 0.343 0.000 0.822 113 A HN 1.309 nan 8.150 nan 0.000 0.443 114 W N 0.878 122.222 121.300 0.073 0.000 2.335 114 W HA -0.213 4.458 4.660 0.017 0.000 0.311 114 W C 1.582 178.073 176.519 -0.047 0.000 1.213 114 W CA 1.637 58.896 57.345 -0.144 0.000 1.274 114 W CB -0.303 29.153 29.460 -0.006 0.000 1.148 114 W HN 0.298 nan 8.180 nan 0.000 0.498 115 L N 0.724 121.811 121.223 -0.228 0.000 2.079 115 L HA -0.248 4.100 4.340 0.013 0.000 0.210 115 L C 2.811 179.514 176.870 -0.279 0.000 1.081 115 L CA 1.539 56.171 54.840 -0.347 0.000 0.752 115 L CB -0.926 41.055 42.059 -0.129 0.000 0.896 115 L HN 0.000 nan 8.230 nan 0.000 0.433 116 R N -1.272 119.148 120.500 -0.133 0.000 2.092 116 R HA -0.174 4.174 4.340 0.013 0.000 0.231 116 R C 2.257 178.483 176.300 -0.124 0.000 1.119 116 R CA 1.386 57.429 56.100 -0.096 0.000 0.970 116 R CB -0.312 29.984 30.300 -0.006 0.000 0.864 116 R HN 0.291 nan 8.270 nan 0.000 0.440 117 Y N 1.265 121.427 120.300 -0.229 0.000 2.243 117 Y HA -0.098 4.463 4.550 0.019 0.000 0.293 117 Y C 2.553 178.280 175.900 -0.289 0.000 1.124 117 Y CA 1.266 59.263 58.100 -0.173 0.000 1.159 117 Y CB -0.004 38.426 38.460 -0.051 0.000 1.008 117 Y HN -0.158 nan 8.280 nan 0.000 0.527 118 R N 1.263 121.502 120.500 -0.436 0.000 2.073 118 R HA -0.168 4.180 4.340 0.013 0.000 0.234 118 R C 2.106 178.212 176.300 -0.322 0.000 1.134 118 R CA 2.053 57.816 56.100 -0.562 0.000 0.952 118 R CB -0.257 29.333 30.300 -1.184 0.000 0.850 118 R HN 0.430 nan 8.270 nan 0.000 0.433 119 K N 0.219 120.423 120.400 -0.327 0.000 2.515 119 K HA -0.119 4.209 4.320 0.013 0.000 0.196 119 K C 1.351 177.772 176.600 -0.299 0.000 1.038 119 K CA 1.220 57.359 56.287 -0.247 0.000 0.967 119 K CB 0.044 32.424 32.500 -0.199 0.000 0.780 119 K HN 0.171 nan 8.250 nan 0.000 0.483 120 K N -0.128 119.981 120.400 -0.485 0.000 2.228 120 K HA 0.026 4.354 4.320 0.013 0.000 0.202 120 K C 0.903 176.980 176.600 -0.873 0.000 1.051 120 K CA 0.952 56.780 56.287 -0.765 0.000 0.960 120 K CB 0.062 31.853 32.500 -1.182 0.000 0.743 120 K HN 0.149 nan 8.250 nan 0.000 0.458 121 F N -0.273 119.555 119.950 -0.203 0.000 2.667 121 F HA 0.272 4.807 4.527 0.013 0.000 0.288 121 F C 0.726 176.485 175.800 -0.068 0.000 1.086 121 F CA -0.364 57.547 58.000 -0.149 0.000 1.297 121 F CB 0.494 39.391 39.000 -0.172 0.000 1.059 121 F HN -0.235 nan 8.300 nan 0.000 0.624 122 I N 2.398 123.012 120.570 0.074 0.000 2.316 122 I HA 0.276 4.454 4.170 0.013 0.000 0.286 122 I C -0.168 175.953 176.117 0.005 0.000 1.107 122 I CA -0.206 61.127 61.300 0.055 0.000 1.219 122 I CB -0.199 37.824 38.000 0.038 0.000 1.455 122 I HN 0.060 nan 8.210 nan 0.000 0.498 123 T N 1.390 115.960 114.554 0.027 0.000 2.887 123 T HA 0.463 4.821 4.350 0.013 0.000 0.292 123 T C -2.306 172.409 174.700 0.025 0.000 1.087 123 T CA -1.910 60.192 62.100 0.004 0.000 1.009 123 T CB 2.258 71.117 68.868 -0.016 0.000 1.203 123 T HN -0.028 nan 8.240 nan 0.000 0.518 124 P HA -0.087 nan 4.420 nan 0.000 0.215 124 P C 1.100 178.413 177.300 0.021 0.000 1.157 124 P CA 1.268 64.374 63.100 0.011 0.000 0.874 124 P CB -0.048 31.652 31.700 -0.000 0.000 0.790 125 D N -1.197 119.218 120.400 0.025 0.000 2.106 125 D HA -0.201 4.447 4.640 0.013 0.000 0.191 125 D C 1.781 178.128 176.300 0.078 0.000 0.997 125 D CA 1.603 55.627 54.000 0.039 0.000 0.834 125 D CB -0.717 40.105 40.800 0.037 0.000 0.956 125 D HN -0.044 nan 8.370 nan 0.000 0.448 126 N N -0.894 117.879 118.700 0.123 0.000 2.084 126 N HA -0.116 4.632 4.740 0.013 0.000 0.190 126 N C 1.835 177.466 175.510 0.201 0.000 1.030 126 N CA 1.218 54.425 53.050 0.262 0.000 0.849 126 N CB -0.208 38.444 38.487 0.275 0.000 1.012 126 N HN 0.067 nan 8.380 nan 0.000 0.423 127 V N 0.654 120.638 119.914 0.117 0.000 2.392 127 V HA -0.252 3.876 4.120 0.013 0.000 0.249 127 V C 2.133 178.201 176.094 -0.045 0.000 1.059 127 V CA 1.617 63.949 62.300 0.053 0.000 1.051 127 V CB -0.571 31.278 31.823 0.043 0.000 0.658 127 V HN 0.367 nan 8.190 nan 0.000 0.455 128 Q N -0.180 119.599 119.800 -0.035 0.000 2.050 128 Q HA -0.174 4.174 4.340 0.013 0.000 0.202 128 Q C 2.257 178.186 176.000 -0.117 0.000 0.980 128 Q CA 1.681 57.447 55.803 -0.061 0.000 0.840 128 Q CB -0.219 28.503 28.738 -0.028 0.000 0.898 128 Q HN 0.594 nan 8.270 nan 0.000 0.424 129 N N -0.251 118.369 118.700 -0.132 0.000 2.223 129 N HA -0.097 4.651 4.740 0.013 0.000 0.185 129 N C 1.658 176.786 175.510 -0.637 0.000 1.016 129 N CA 1.310 54.233 53.050 -0.212 0.000 0.863 129 N CB -0.442 38.040 38.487 -0.009 0.000 0.983 129 N HN 0.339 nan 8.380 nan 0.000 0.429 130 G N 0.377 108.617 108.800 -0.934 0.000 2.422 130 G HA2 -0.128 3.840 3.960 0.013 0.000 0.218 130 G HA3 -0.128 3.840 3.960 0.013 0.000 0.218 130 G C 1.686 176.379 174.900 -0.345 0.000 1.140 130 G CA 0.520 44.921 45.100 -1.164 0.000 0.775 130 G HN 0.180 nan 8.290 nan 0.000 0.545 131 V N 0.571 120.373 119.914 -0.186 0.000 2.307 131 V HA -0.152 3.976 4.120 0.013 0.000 0.245 131 V C 2.991 179.056 176.094 -0.048 0.000 1.045 131 V CA 1.346 63.598 62.300 -0.080 0.000 1.024 131 V CB -0.387 31.366 31.823 -0.117 0.000 0.651 131 V HN 0.235 nan 8.190 nan 0.000 0.449 132 V N -0.371 119.491 119.914 -0.086 0.000 2.287 132 V HA -0.308 3.820 4.120 0.013 0.000 0.248 132 V C 2.193 178.280 176.094 -0.011 0.000 1.053 132 V CA 2.646 64.914 62.300 -0.053 0.000 1.027 132 V CB -0.753 31.045 31.823 -0.041 0.000 0.646 132 V HN 0.589 nan 8.190 nan 0.000 0.447 133 F N -0.536 119.316 119.950 -0.164 0.000 2.171 133 F HA -0.216 4.317 4.527 0.011 0.000 0.300 133 F C 2.178 178.043 175.800 0.108 0.000 1.090 133 F CA 1.889 59.865 58.000 -0.040 0.000 1.293 133 F CB -0.302 38.533 39.000 -0.275 0.000 1.013 133 F HN 0.273 nan 8.300 nan 0.000 0.486 134 W N 1.858 123.144 121.300 -0.023 0.000 2.355 134 W HA -0.200 4.465 4.660 0.009 0.000 0.309 134 W C 1.993 178.439 176.519 -0.121 0.000 1.206 134 W CA 1.777 59.098 57.345 -0.040 0.000 1.284 134 W CB -1.028 28.424 29.460 -0.015 0.000 1.145 134 W HN 0.060 nan 8.180 nan 0.000 0.502 135 N N 0.199 118.988 118.700 0.148 0.000 2.188 135 N HA -0.193 4.556 4.740 0.013 0.000 0.184 135 N C 1.725 177.173 175.510 -0.104 0.000 1.018 135 N CA 1.532 54.591 53.050 0.014 0.000 0.858 135 N CB -0.958 37.491 38.487 -0.063 0.000 0.989 135 N HN 0.414 nan 8.380 nan 0.000 0.426 136 Q N -0.432 119.216 119.800 -0.253 0.000 2.170 136 Q HA -0.109 4.239 4.340 0.013 0.000 0.203 136 Q C 0.149 175.676 176.000 -0.788 0.000 0.976 136 Q CA 1.284 56.758 55.803 -0.549 0.000 0.858 136 Q CB 0.099 28.403 28.738 -0.723 0.000 0.907 136 Q HN 0.412 nan 8.270 nan 0.000 0.433 137 Y N -0.459 119.678 120.300 -0.272 0.000 2.734 137 Y HA 0.226 4.782 4.550 0.009 0.000 0.278 137 Y C 1.064 176.889 175.900 -0.126 0.000 1.108 137 Y CA -0.450 57.486 58.100 -0.273 0.000 1.211 137 Y CB 0.238 38.363 38.460 -0.558 0.000 1.182 137 Y HN 0.186 nan 8.280 nan 0.000 0.547 138 E N 0.983 121.221 120.200 0.064 0.000 2.130 138 E HA -0.266 4.092 4.350 0.013 0.000 0.196 138 E C 1.894 178.581 176.600 0.146 0.000 0.998 138 E CA 1.719 58.219 56.400 0.167 0.000 0.806 138 E CB 0.077 29.892 29.700 0.191 0.000 0.738 138 E HN 0.554 nan 8.360 nan 0.000 0.459 139 D N -0.426 120.038 120.400 0.107 0.000 2.097 139 D HA -0.154 4.494 4.640 0.013 0.000 0.197 139 D C 1.885 178.271 176.300 0.144 0.000 0.984 139 D CA 1.291 55.356 54.000 0.108 0.000 0.826 139 D CB 0.026 40.865 40.800 0.066 0.000 0.973 139 D HN 0.255 nan 8.370 nan 0.000 0.460 140 A N 0.984 123.899 122.820 0.157 0.000 1.902 140 A HA -0.119 4.209 4.320 0.013 0.000 0.217 140 A C 2.565 180.310 177.584 0.270 0.000 1.181 140 A CA 0.936 53.123 52.037 0.250 0.000 0.623 140 A CB -0.761 18.364 19.000 0.207 0.000 0.818 140 A HN 0.330 nan 8.150 nan 0.000 0.443 141 L N -0.443 120.853 121.223 0.123 0.000 2.056 141 L HA -0.170 4.178 4.340 0.013 0.000 0.207 141 L C 2.275 179.234 176.870 0.149 0.000 1.078 141 L CA 1.137 55.992 54.840 0.025 0.000 0.749 141 L CB -0.591 41.366 42.059 -0.171 0.000 0.901 141 L HN 0.345 nan 8.230 nan 0.000 0.433 142 N N 0.070 118.909 118.700 0.231 0.000 2.188 142 N HA -0.181 4.567 4.740 0.013 0.000 0.184 142 N C 1.899 177.603 175.510 0.324 0.000 1.018 142 N CA 1.053 54.311 53.050 0.347 0.000 0.858 142 N CB -0.241 38.416 38.487 0.284 0.000 0.989 142 N HN 0.252 nan 8.380 nan 0.000 0.426 143 R N 0.573 121.244 120.500 0.286 0.000 2.115 143 R HA 0.083 4.431 4.340 0.013 0.000 0.226 143 R C 1.870 178.444 176.300 0.457 0.000 1.100 143 R CA 1.049 57.328 56.100 0.299 0.000 0.980 143 R CB -0.042 30.390 30.300 0.219 0.000 0.875 143 R HN 0.158 nan 8.270 nan 0.000 0.445 144 A N -0.057 123.047 122.820 0.473 0.000 1.968 144 A HA -0.158 4.170 4.320 0.013 0.000 0.217 144 A C 1.722 179.526 177.584 0.368 0.000 1.169 144 A CA 0.807 53.053 52.037 0.348 0.000 0.638 144 A CB -0.778 18.218 19.000 -0.006 0.000 0.812 144 A HN 0.620 nan 8.150 nan 0.000 0.446 145 W N 1.073 122.438 121.300 0.109 0.000 2.358 145 W HA -0.155 4.514 4.660 0.015 0.000 0.303 145 W C 2.127 178.711 176.519 0.109 0.000 1.208 145 W CA 1.784 59.183 57.345 0.091 0.000 1.274 145 W CB -0.679 28.828 29.460 0.079 0.000 1.138 145 W HN 0.517 nan 8.180 nan 0.000 0.515 146 Q N -0.837 119.102 119.800 0.232 0.000 2.083 146 Q HA -0.136 4.212 4.340 0.013 0.000 0.198 146 Q C 2.121 178.144 176.000 0.038 0.000 0.969 146 Q CA 1.918 57.749 55.803 0.046 0.000 0.838 146 Q CB -0.483 28.268 28.738 0.022 0.000 0.900 146 Q HN 0.089 nan 8.270 nan 0.000 0.436 147 V N -0.658 119.275 119.914 0.031 0.000 2.488 147 V HA -0.173 3.955 4.120 0.013 0.000 0.246 147 V C 1.068 176.953 176.094 -0.348 0.000 1.046 147 V CA 1.569 63.747 62.300 -0.204 0.000 1.053 147 V CB -0.261 31.367 31.823 -0.325 0.000 0.679 147 V HN 0.348 nan 8.190 nan 0.000 0.458 148 Y N -0.275 120.123 120.300 0.164 0.000 2.444 148 Y HA 0.511 5.069 4.550 0.014 0.000 0.252 148 Y C 1.939 177.974 175.900 0.225 0.000 1.091 148 Y CA 0.322 58.517 58.100 0.159 0.000 1.276 148 Y CB 0.277 38.793 38.460 0.095 0.000 1.170 148 Y HN 0.255 nan 8.280 nan 0.000 0.517 149 G N 0.765 109.806 108.800 0.402 0.000 2.143 149 G HA2 -0.249 3.719 3.960 0.013 0.000 0.248 149 G HA3 -0.249 3.719 3.960 0.013 0.000 0.248 149 G C -0.373 174.856 174.900 0.548 0.000 0.991 149 G CA 0.250 45.649 45.100 0.499 0.000 0.689 149 G HN 0.127 nan 8.290 nan 0.000 0.522 150 V N 2.699 122.772 119.914 0.265 0.000 2.370 150 V HA 0.469 4.597 4.120 0.013 0.000 0.279 150 V C -1.258 174.636 176.094 -0.334 0.000 1.029 150 V CA -1.641 60.507 62.300 -0.253 0.000 0.870 150 V CB 1.639 33.151 31.823 -0.517 0.000 0.984 150 V HN 0.233 nan 8.190 nan 0.000 0.451 151 P HA 0.171 nan 4.420 nan 0.000 0.268 151 P C -2.361 174.486 177.300 -0.755 0.000 1.205 151 P CA -1.480 61.085 63.100 -0.891 0.000 0.771 151 P CB 0.719 32.107 31.700 -0.520 0.000 0.858 152 P HA -0.227 nan 4.420 nan 0.000 0.217 152 P C 1.552 178.279 177.300 -0.955 0.000 1.151 152 P CA 1.847 64.415 63.100 -0.886 0.000 0.849 152 P CB -0.189 30.886 31.700 -1.042 0.000 0.787 153 E N -0.829 118.941 120.200 -0.717 0.000 2.153 153 E HA -0.149 4.209 4.350 0.013 0.000 0.194 153 E C 1.743 178.181 176.600 -0.269 0.000 0.988 153 E CA 1.002 57.189 56.400 -0.355 0.000 0.811 153 E CB -0.824 28.891 29.700 0.026 0.000 0.746 153 E HN 0.115 nan 8.360 nan 0.000 0.466 154 I N 1.507 121.856 120.570 -0.368 0.000 2.286 154 I HA -0.161 4.017 4.170 0.013 0.000 0.245 154 I C 2.503 178.266 176.117 -0.590 0.000 1.104 154 I CA 1.003 62.029 61.300 -0.457 0.000 1.397 154 I CB -0.655 36.911 38.000 -0.723 0.000 1.072 154 I HN 0.232 nan 8.210 nan 0.000 0.417 155 I N -0.058 120.149 120.570 -0.605 0.000 2.353 155 I HA -0.191 3.987 4.170 0.013 0.000 0.248 155 I C 2.524 178.457 176.117 -0.306 0.000 1.119 155 I CA 0.777 61.769 61.300 -0.512 0.000 1.417 155 I CB -0.394 37.342 38.000 -0.440 0.000 1.078 155 I HN -0.045 nan 8.210 nan 0.000 0.421 156 V N 1.279 121.054 119.914 -0.232 0.000 2.427 156 V HA -0.174 3.954 4.120 0.013 0.000 0.248 156 V C 2.573 178.732 176.094 0.110 0.000 1.051 156 V CA 2.119 64.453 62.300 0.057 0.000 1.048 156 V CB -1.217 30.615 31.823 0.015 0.000 0.666 156 V HN 0.561 nan 8.190 nan 0.000 0.456 157 G N -0.116 108.633 108.800 -0.085 0.000 2.404 157 G HA2 -0.157 3.811 3.960 0.013 0.000 0.215 157 G HA3 -0.157 3.811 3.960 0.013 0.000 0.215 157 G C 1.500 176.201 174.900 -0.333 0.000 1.174 157 G CA 0.651 45.672 45.100 -0.132 0.000 0.780 157 G HN 0.330 nan 8.290 nan 0.000 0.537 158 I N 1.312 121.632 120.570 -0.415 0.000 2.099 158 I HA -0.133 4.045 4.170 0.013 0.000 0.239 158 I C 2.845 178.680 176.117 -0.471 0.000 1.066 158 I CA 1.224 62.218 61.300 -0.511 0.000 1.324 158 I CB -0.966 36.636 38.000 -0.665 0.000 1.037 158 I HN 0.157 nan 8.210 nan 0.000 0.401 159 I N 0.618 120.921 120.570 -0.445 0.000 2.423 159 I HA -0.203 3.975 4.170 0.013 0.000 0.254 159 I C 2.549 178.098 176.117 -0.946 0.000 1.151 159 I CA 1.231 62.227 61.300 -0.508 0.000 1.421 159 I CB -0.758 37.002 38.000 -0.399 0.000 1.079 159 I HN 0.256 nan 8.210 nan 0.000 0.431 160 G N 0.459 108.565 108.800 -1.157 0.000 2.394 160 G HA2 -0.133 3.835 3.960 0.013 0.000 0.214 160 G HA3 -0.133 3.835 3.960 0.013 0.000 0.214 160 G C 1.663 175.966 174.900 -0.996 0.000 1.176 160 G CA 0.534 44.519 45.100 -1.859 0.000 0.786 160 G HN 0.224 nan 8.290 nan 0.000 0.533 161 V N 0.798 120.295 119.914 -0.696 0.000 2.515 161 V HA -0.087 4.042 4.120 0.013 0.000 0.250 161 V C 2.777 178.635 176.094 -0.393 0.000 1.058 161 V CA 1.715 63.596 62.300 -0.698 0.000 1.064 161 V CB -0.151 31.076 31.823 -0.992 0.000 0.675 161 V HN 0.288 nan 8.190 nan 0.000 0.461 162 E N 0.786 120.783 120.200 -0.338 0.000 2.028 162 E HA -0.106 4.252 4.350 0.013 0.000 0.190 162 E C 2.061 178.551 176.600 -0.182 0.000 0.984 162 E CA 2.031 58.327 56.400 -0.173 0.000 0.800 162 E CB -0.304 29.323 29.700 -0.122 0.000 0.758 162 E HN 0.746 nan 8.360 nan 0.000 0.448 163 T N -2.413 111.963 114.554 -0.297 0.000 3.332 163 T HA 0.219 4.577 4.350 0.013 0.000 0.304 163 T C 0.087 174.613 174.700 -0.290 0.000 0.971 163 T CA -0.546 61.401 62.100 -0.254 0.000 0.954 163 T CB 0.436 69.142 68.868 -0.271 0.000 1.175 163 T HN -0.094 nan 8.240 nan 0.000 0.519 164 R N 1.399 121.618 120.500 -0.467 0.000 3.336 164 R HA -0.145 4.203 4.340 0.013 0.000 0.260 164 R C -0.435 175.773 176.300 -0.154 0.000 1.032 164 R CA 0.702 56.526 56.100 -0.459 0.000 0.693 164 R CB -2.888 27.353 30.300 -0.098 0.000 1.134 164 R HN 0.801 nan 8.270 nan 0.000 0.433 165 W N -1.206 119.990 121.300 -0.173 0.000 5.721 165 W HA -0.256 4.403 4.660 -0.002 0.000 0.406 165 W C 1.157 177.699 176.519 0.038 0.000 1.576 165 W CA 1.462 58.690 57.345 -0.196 0.000 0.977 165 W CB -2.255 27.021 29.460 -0.307 0.000 2.771 165 W HN 0.898 nan 8.180 nan 0.000 1.435 166 G N -1.108 107.583 108.800 -0.181 0.000 2.176 166 G HA2 -0.389 3.579 3.960 0.013 0.000 0.253 166 G HA3 -0.389 3.579 3.960 0.013 0.000 0.253 166 G C 1.212 175.998 174.900 -0.190 0.000 0.979 166 G CA 0.580 45.364 45.100 -0.527 0.000 0.641 166 G HN 0.424 nan 8.290 nan 0.000 0.530 167 R N -0.656 119.813 120.500 -0.053 0.000 2.200 167 R HA 0.300 4.648 4.340 0.013 0.000 0.208 167 R C 0.498 176.774 176.300 -0.040 0.000 1.033 167 R CA 1.253 57.350 56.100 -0.005 0.000 1.000 167 R CB 0.455 30.788 30.300 0.055 0.000 0.906 167 R HN 0.375 nan 8.270 nan 0.000 0.462 168 V N 1.528 121.392 119.914 -0.083 0.000 2.383 168 V HA 0.140 4.268 4.120 0.013 0.000 0.264 168 V C 0.449 176.486 176.094 -0.094 0.000 1.001 168 V CA -0.205 62.053 62.300 -0.071 0.000 0.828 168 V CB 1.364 33.152 31.823 -0.058 0.000 1.069 168 V HN 0.172 nan 8.190 nan 0.000 0.451 169 M N 1.353 120.906 119.600 -0.079 0.000 2.558 169 M HA 0.332 4.820 4.480 0.013 0.000 0.255 169 M C 1.077 177.364 176.300 -0.023 0.000 1.113 169 M CA 1.048 56.314 55.300 -0.056 0.000 1.097 169 M CB -0.054 32.572 32.600 0.044 0.000 1.426 169 M HN 0.815 nan 8.290 nan 0.000 0.488 170 G N 1.174 109.945 108.800 -0.048 0.000 2.576 170 G HA2 -0.127 3.841 3.960 0.013 0.000 0.686 170 G HA3 -0.127 3.841 3.960 0.013 0.000 0.686 170 G C -0.270 174.568 174.900 -0.104 0.000 1.242 170 G CA -0.785 44.258 45.100 -0.095 0.000 0.819 170 G HN 0.351 nan 8.290 nan 0.000 0.655 171 K N -0.232 120.060 120.400 -0.180 0.000 2.447 171 K HA 0.253 4.581 4.320 0.013 0.000 0.205 171 K C 0.442 176.920 176.600 -0.202 0.000 1.059 171 K CA 0.100 56.295 56.287 -0.153 0.000 1.065 171 K CB 1.135 33.563 32.500 -0.120 0.000 0.885 171 K HN 0.494 nan 8.250 nan 0.000 0.545 172 T N 1.882 116.258 114.554 -0.297 0.000 2.799 172 T HA 0.273 4.631 4.350 0.013 0.000 0.286 172 T C -0.008 174.573 174.700 -0.197 0.000 0.973 172 T CA -0.632 61.285 62.100 -0.305 0.000 1.035 172 T CB 1.148 69.702 68.868 -0.524 0.000 0.932 172 T HN 0.064 nan 8.240 nan 0.000 0.469 173 R N 2.907 123.322 120.500 -0.142 0.000 2.449 173 R HA 0.112 4.460 4.340 0.013 0.000 0.296 173 R C 1.293 177.492 176.300 -0.169 0.000 1.047 173 R CA -0.525 55.509 56.100 -0.110 0.000 1.018 173 R CB 0.317 30.583 30.300 -0.057 0.000 0.962 173 R HN 0.543 nan 8.270 nan 0.000 0.428 174 I N 3.261 123.690 120.570 -0.235 0.000 2.248 174 I HA -0.305 3.874 4.170 0.013 0.000 0.248 174 I C 2.179 178.001 176.117 -0.492 0.000 1.107 174 I CA 1.359 62.382 61.300 -0.462 0.000 1.373 174 I CB -0.884 36.596 38.000 -0.868 0.000 1.055 174 I HN 0.627 nan 8.210 nan 0.000 0.418 175 L N 1.119 122.165 121.223 -0.294 0.000 2.083 175 L HA -0.191 4.157 4.340 0.013 0.000 0.209 175 L C 2.055 178.849 176.870 -0.127 0.000 1.083 175 L CA 1.916 56.687 54.840 -0.114 0.000 0.752 175 L CB -0.616 41.507 42.059 0.108 0.000 0.899 175 L HN 0.135 nan 8.230 nan 0.000 0.433 176 D N -0.072 120.279 120.400 -0.082 0.000 2.097 176 D HA -0.126 4.522 4.640 0.013 0.000 0.197 176 D C 2.207 178.456 176.300 -0.086 0.000 0.984 176 D CA 1.504 55.491 54.000 -0.021 0.000 0.826 176 D CB -0.280 40.518 40.800 -0.003 0.000 0.973 176 D HN 0.493 nan 8.370 nan 0.000 0.460 177 A N 0.904 123.628 122.820 -0.160 0.000 1.858 177 A HA -0.108 4.220 4.320 0.013 0.000 0.216 177 A C 2.413 179.812 177.584 -0.307 0.000 1.190 177 A CA 0.966 52.880 52.037 -0.205 0.000 0.617 177 A CB -0.840 18.032 19.000 -0.213 0.000 0.827 177 A HN 0.184 nan 8.150 nan 0.000 0.443 178 L N -0.896 120.126 121.223 -0.335 0.000 2.093 178 L HA -0.153 4.195 4.340 0.013 0.000 0.208 178 L C 3.066 179.611 176.870 -0.542 0.000 1.085 178 L CA 0.975 55.590 54.840 -0.374 0.000 0.755 178 L CB -0.579 41.288 42.059 -0.320 0.000 0.904 178 L HN 0.450 nan 8.230 nan 0.000 0.435 179 A N -0.365 122.099 122.820 -0.594 0.000 1.930 179 A HA -0.167 4.161 4.320 0.013 0.000 0.217 179 A C 2.364 179.404 177.584 -0.907 0.000 1.175 179 A CA 2.139 53.548 52.037 -1.047 0.000 0.627 179 A CB -0.806 17.712 19.000 -0.804 0.000 0.815 179 A HN 0.344 nan 8.150 nan 0.000 0.443 180 T N 0.432 114.798 114.554 -0.313 0.000 2.746 180 T HA -0.083 4.275 4.350 0.013 0.000 0.267 180 T C 1.728 176.352 174.700 -0.126 0.000 1.039 180 T CA 1.564 63.660 62.100 -0.006 0.000 1.142 180 T CB -0.332 68.552 68.868 0.027 0.000 0.866 180 T HN 0.363 nan 8.240 nan 0.000 0.444 181 L N 0.522 121.556 121.223 -0.315 0.000 2.240 181 L HA 0.025 4.373 4.340 0.013 0.000 0.211 181 L C 2.669 179.490 176.870 -0.083 0.000 1.106 181 L CA 0.659 55.317 54.840 -0.304 0.000 0.793 181 L CB -0.244 41.295 42.059 -0.867 0.000 0.927 181 L HN 0.199 nan 8.230 nan 0.000 0.446 182 S N -0.643 114.867 115.700 -0.315 0.000 2.406 182 S HA 0.033 4.511 4.470 0.013 0.000 0.224 182 S C 1.507 176.070 174.600 -0.061 0.000 1.030 182 S CA 0.842 58.863 58.200 -0.297 0.000 0.958 182 S CB -0.035 62.667 63.200 -0.829 0.000 0.811 182 S HN 0.262 nan 8.310 nan 0.000 0.489 183 F N 1.160 121.062 119.950 -0.080 0.000 2.582 183 F HA 0.346 4.881 4.527 0.014 0.000 0.290 183 F C 1.122 176.993 175.800 0.117 0.000 1.115 183 F CA -0.220 57.775 58.000 -0.009 0.000 1.445 183 F CB -0.724 38.201 39.000 -0.124 0.000 1.126 183 F HN 0.084 nan 8.300 nan 0.000 0.574 184 N N -1.709 117.175 118.700 0.307 0.000 2.291 184 N HA 0.057 4.805 4.740 0.013 0.000 0.244 184 N C -1.102 174.570 175.510 0.270 0.000 1.216 184 N CA 0.092 53.302 53.050 0.267 0.000 0.879 184 N CB 0.453 39.103 38.487 0.271 0.000 1.167 184 N HN 0.063 nan 8.380 nan 0.000 0.515 185 Y N -0.096 120.251 120.300 0.078 0.000 2.484 185 Y HA 0.362 4.921 4.550 0.015 0.000 0.348 185 Y C -2.394 173.561 175.900 0.093 0.000 1.103 185 Y CA -2.131 56.006 58.100 0.062 0.000 1.317 185 Y CB 1.492 39.962 38.460 0.017 0.000 1.096 185 Y HN 0.001 nan 8.280 nan 0.000 0.568 186 P HA -0.186 nan 4.420 nan 0.000 0.215 186 P C 1.615 178.848 177.300 -0.112 0.000 1.153 186 P CA 1.630 64.688 63.100 -0.070 0.000 0.853 186 P CB 0.246 31.903 31.700 -0.071 0.000 0.788 187 R N 0.057 120.364 120.500 -0.321 0.000 2.113 187 R HA -0.130 4.218 4.340 0.013 0.000 0.244 187 R C 1.173 177.478 176.300 0.007 0.000 1.142 187 R CA 1.655 57.631 56.100 -0.206 0.000 0.953 187 R CB -0.077 30.019 30.300 -0.340 0.000 0.860 187 R HN 0.123 nan 8.270 nan 0.000 0.438 188 R N -1.345 119.261 120.500 0.177 0.000 2.662 188 R HA 0.252 4.600 4.340 0.013 0.000 0.396 188 R C 0.995 177.567 176.300 0.454 0.000 1.096 188 R CA 0.241 56.561 56.100 0.366 0.000 1.081 188 R CB 1.196 31.837 30.300 0.569 0.000 1.382 188 R HN 0.166 nan 8.270 nan 0.000 0.580 189 A N 1.378 124.379 122.820 0.302 0.000 1.972 189 A HA -0.181 4.147 4.320 0.013 0.000 0.219 189 A C 1.790 179.500 177.584 0.209 0.000 1.169 189 A CA 1.279 53.473 52.037 0.262 0.000 0.635 189 A CB -0.028 19.080 19.000 0.181 0.000 0.810 189 A HN 0.322 nan 8.150 nan 0.000 0.446 190 E N -1.819 118.484 120.200 0.172 0.000 2.112 190 E HA -0.149 4.209 4.350 0.013 0.000 0.190 190 E C 1.877 178.538 176.600 0.101 0.000 0.979 190 E CA 1.187 57.666 56.400 0.132 0.000 0.814 190 E CB -0.295 29.470 29.700 0.108 0.000 0.762 190 E HN 0.804 nan 8.360 nan 0.000 0.460 191 Y N 0.800 121.080 120.300 -0.034 0.000 2.114 191 Y HA -0.246 4.312 4.550 0.013 0.000 0.284 191 Y C 1.882 177.644 175.900 -0.231 0.000 1.143 191 Y CA 1.561 59.551 58.100 -0.184 0.000 1.135 191 Y CB -0.417 37.828 38.460 -0.359 0.000 0.980 191 Y HN -0.095 nan 8.280 nan 0.000 0.499 192 F N -0.555 119.370 119.950 -0.043 0.000 2.293 192 F HA -0.127 4.408 4.527 0.013 0.000 0.300 192 F C 2.958 178.631 175.800 -0.212 0.000 1.086 192 F CA 1.546 59.439 58.000 -0.178 0.000 1.375 192 F CB -1.075 37.893 39.000 -0.054 0.000 1.045 192 F HN 0.124 nan 8.300 nan 0.000 0.516 193 S N -0.154 115.564 115.700 0.030 0.000 2.383 193 S HA -0.086 4.392 4.470 0.013 0.000 0.227 193 S C 2.443 177.103 174.600 0.100 0.000 1.026 193 S CA 1.322 59.543 58.200 0.034 0.000 0.981 193 S CB -0.807 62.492 63.200 0.165 0.000 0.818 193 S HN 0.394 nan 8.310 nan 0.000 0.472 194 G N 0.939 109.740 108.800 0.002 0.000 2.448 194 G HA2 -0.092 3.876 3.960 0.013 0.000 0.218 194 G HA3 -0.092 3.876 3.960 0.013 0.000 0.218 194 G C 1.451 176.311 174.900 -0.066 0.000 1.135 194 G CA 0.470 45.562 45.100 -0.014 0.000 0.784 194 G HN 0.457 nan 8.290 nan 0.000 0.543 195 E N 0.090 120.180 120.200 -0.184 0.000 2.072 195 E HA -0.034 4.324 4.350 0.013 0.000 0.190 195 E C 2.449 179.052 176.600 0.006 0.000 0.982 195 E CA 0.360 56.670 56.400 -0.149 0.000 0.803 195 E CB -0.430 29.128 29.700 -0.237 0.000 0.755 195 E HN 0.395 nan 8.360 nan 0.000 0.453 196 L N 1.785 123.001 121.223 -0.012 0.000 2.056 196 L HA -0.133 4.215 4.340 0.013 0.000 0.207 196 L C 2.320 179.325 176.870 0.224 0.000 1.078 196 L CA 1.907 56.753 54.840 0.010 0.000 0.749 196 L CB -0.440 41.408 42.059 -0.352 0.000 0.901 196 L HN 0.099 nan 8.230 nan 0.000 0.433 197 E N -1.256 119.135 120.200 0.318 0.000 2.058 197 E HA -0.242 4.116 4.350 0.013 0.000 0.194 197 E C 1.783 178.429 176.600 0.077 0.000 0.997 197 E CA 1.974 58.532 56.400 0.264 0.000 0.801 197 E CB -0.092 29.725 29.700 0.194 0.000 0.746 197 E HN 0.569 nan 8.360 nan 0.000 0.450 198 T N 0.492 115.099 114.554 0.089 0.000 2.857 198 T HA -0.113 4.245 4.350 0.013 0.000 0.266 198 T C 1.334 176.110 174.700 0.127 0.000 1.048 198 T CA 0.973 63.122 62.100 0.082 0.000 1.139 198 T CB -0.387 68.539 68.868 0.096 0.000 0.874 198 T HN 0.245 nan 8.240 nan 0.000 0.455 199 F N 2.065 122.018 119.950 0.004 0.000 2.134 199 F HA 0.030 4.565 4.527 0.013 0.000 0.299 199 F C 1.771 177.582 175.800 0.018 0.000 1.097 199 F CA 0.961 58.955 58.000 -0.011 0.000 1.264 199 F CB -0.563 38.424 39.000 -0.023 0.000 1.001 199 F HN 0.049 nan 8.300 nan 0.000 0.479 200 L N -0.350 120.827 121.223 -0.078 0.000 2.141 200 L HA -0.190 4.158 4.340 0.013 0.000 0.209 200 L C 2.335 179.237 176.870 0.054 0.000 1.094 200 L CA 0.883 55.656 54.840 -0.112 0.000 0.763 200 L CB -0.659 41.348 42.059 -0.085 0.000 0.908 200 L HN 0.217 nan 8.230 nan 0.000 0.437 201 L N -1.070 120.179 121.223 0.043 0.000 2.240 201 L HA -0.132 4.216 4.340 0.013 0.000 0.211 201 L C 2.547 179.436 176.870 0.033 0.000 1.106 201 L CA 0.774 55.664 54.840 0.084 0.000 0.793 201 L CB -0.265 41.792 42.059 -0.004 0.000 0.927 201 L HN 0.332 nan 8.230 nan 0.000 0.446 202 M N -0.168 119.411 119.600 -0.035 0.000 2.200 202 M HA -0.133 4.355 4.480 0.013 0.000 0.265 202 M C 2.362 178.578 176.300 -0.140 0.000 1.066 202 M CA 1.738 56.992 55.300 -0.076 0.000 1.127 202 M CB -0.036 32.407 32.600 -0.260 0.000 1.379 202 M HN 0.237 nan 8.290 nan 0.000 0.420 203 A N 1.060 123.712 122.820 -0.279 0.000 1.902 203 A HA -0.226 4.102 4.320 0.013 0.000 0.217 203 A C 2.250 179.774 177.584 -0.100 0.000 1.181 203 A CA 1.966 53.846 52.037 -0.262 0.000 0.623 203 A CB -0.853 17.911 19.000 -0.394 0.000 0.818 203 A HN 0.660 nan 8.150 nan 0.000 0.443 204 R N -0.378 120.092 120.500 -0.050 0.000 2.062 204 R HA -0.156 4.192 4.340 0.013 0.000 0.231 204 R C 1.448 177.744 176.300 -0.007 0.000 1.136 204 R CA 1.904 57.984 56.100 -0.034 0.000 0.948 204 R CB -0.489 29.778 30.300 -0.055 0.000 0.845 204 R HN 0.421 nan 8.270 nan 0.000 0.430 205 D N 0.821 121.235 120.400 0.024 0.000 2.084 205 D HA -0.137 4.511 4.640 0.013 0.000 0.194 205 D C 1.362 177.725 176.300 0.104 0.000 0.990 205 D CA 1.170 55.207 54.000 0.063 0.000 0.826 205 D CB -0.209 40.652 40.800 0.100 0.000 0.971 205 D HN 0.279 nan 8.370 nan 0.000 0.453 206 E N 0.931 121.202 120.200 0.118 0.000 2.445 206 E HA -0.052 4.306 4.350 0.013 0.000 0.189 206 E C 0.276 176.937 176.600 0.101 0.000 1.069 206 E CA 0.013 56.518 56.400 0.175 0.000 0.871 206 E CB -0.363 29.444 29.700 0.178 0.000 0.991 206 E HN 0.512 nan 8.360 nan 0.000 0.481 207 Q N 0.038 119.870 119.800 0.053 0.000 2.457 207 Q HA -0.193 4.155 4.340 0.013 0.000 0.283 207 Q C -0.918 175.068 176.000 -0.023 0.000 1.234 207 Q CA 0.868 56.678 55.803 0.010 0.000 0.877 207 Q CB -1.868 26.882 28.738 0.020 0.000 1.250 207 Q HN 0.025 nan 8.270 nan 0.000 0.481 208 D N 0.841 121.215 120.400 -0.043 0.000 2.340 208 D HA 0.332 4.980 4.640 0.013 0.000 0.251 208 D C -0.437 175.814 176.300 -0.082 0.000 1.080 208 D CA -0.392 53.564 54.000 -0.072 0.000 0.971 208 D CB 1.041 41.787 40.800 -0.090 0.000 1.137 208 D HN 0.252 nan 8.370 nan 0.000 0.475 209 D N 0.377 120.733 120.400 -0.073 0.000 2.329 209 D HA 0.173 4.821 4.640 0.013 0.000 0.232 209 D C -1.615 174.665 176.300 -0.034 0.000 1.088 209 D CA -2.202 51.769 54.000 -0.048 0.000 0.835 209 D CB 1.654 42.433 40.800 -0.035 0.000 1.078 209 D HN -0.077 nan 8.370 nan 0.000 0.495 210 P HA -0.138 nan 4.420 nan 0.000 0.220 210 P C 1.347 178.773 177.300 0.210 0.000 1.144 210 P CA 0.843 63.967 63.100 0.039 0.000 0.800 210 P CB 0.463 32.170 31.700 0.012 0.000 0.772 211 L N -1.206 120.077 121.223 0.100 0.000 2.375 211 L HA 0.067 4.415 4.340 0.013 0.000 0.215 211 L C 2.096 178.986 176.870 0.033 0.000 1.108 211 L CA 0.836 55.721 54.840 0.075 0.000 0.830 211 L CB -0.813 41.275 42.059 0.048 0.000 0.959 211 L HN -0.046 nan 8.230 nan 0.000 0.457 212 N N -0.163 118.540 118.700 0.006 0.000 2.376 212 N HA 0.078 4.826 4.740 0.013 0.000 0.177 212 N C 0.239 175.693 175.510 -0.093 0.000 1.024 212 N CA 0.013 53.033 53.050 -0.051 0.000 0.893 212 N CB 0.238 38.676 38.487 -0.082 0.000 0.980 212 N HN 0.168 nan 8.380 nan 0.000 0.439 213 L N 1.993 123.190 121.223 -0.045 0.000 2.410 213 L HA 0.183 4.531 4.340 0.013 0.000 0.273 213 L C 0.067 176.917 176.870 -0.032 0.000 1.144 213 L CA 0.242 55.028 54.840 -0.090 0.000 0.863 213 L CB 0.552 42.672 42.059 0.101 0.000 1.140 213 L HN 0.021 nan 8.230 nan 0.000 0.463 214 K N 2.106 122.478 120.400 -0.046 0.000 2.221 214 K HA 0.860 5.188 4.320 0.013 0.000 0.243 214 K C 0.074 176.734 176.600 0.100 0.000 0.968 214 K CA -0.652 55.625 56.287 -0.016 0.000 0.846 214 K CB 2.376 34.842 32.500 -0.057 0.000 1.141 214 K HN 0.731 nan 8.250 nan 0.000 0.434 215 G N 0.045 108.835 108.800 -0.016 0.000 2.510 215 G HA2 0.187 4.155 3.960 0.013 0.000 0.277 215 G HA3 0.187 4.155 3.960 0.013 0.000 0.277 215 G C -0.972 173.838 174.900 -0.150 0.000 1.223 215 G CA -0.509 44.581 45.100 -0.017 0.000 0.887 215 G HN 0.581 nan 8.290 nan 0.000 0.485 216 S N -0.894 114.725 115.700 -0.134 0.000 2.655 216 S HA 0.480 4.958 4.470 0.013 0.000 0.265 216 S C 0.860 175.328 174.600 -0.219 0.000 1.240 216 S CA -0.147 57.952 58.200 -0.168 0.000 0.986 216 S CB 0.683 63.860 63.200 -0.040 0.000 0.985 216 S HN 0.428 nan 8.310 nan 0.000 0.562 217 F N 0.192 120.092 119.950 -0.084 0.000 2.546 217 F HA 0.144 4.677 4.527 0.011 0.000 0.298 217 F C 2.310 178.006 175.800 -0.173 0.000 1.120 217 F CA 0.886 58.812 58.000 -0.123 0.000 1.456 217 F CB -0.338 38.595 39.000 -0.112 0.000 1.088 217 F HN 0.724 nan 8.300 nan 0.000 0.572 218 A N -0.636 122.194 122.820 0.017 0.000 2.348 218 A HA 0.514 4.842 4.320 0.013 0.000 0.224 218 A C 1.780 179.364 177.584 -0.000 0.000 1.227 218 A CA 0.571 52.600 52.037 -0.013 0.000 0.885 218 A CB -0.528 18.539 19.000 0.113 0.000 0.933 218 A HN 0.466 nan 8.150 nan 0.000 0.506 219 G N -1.312 107.439 108.800 -0.081 0.000 2.132 219 G HA2 0.136 4.104 3.960 0.013 0.000 0.228 219 G HA3 0.136 4.104 3.960 0.013 0.000 0.228 219 G C 0.349 175.199 174.900 -0.084 0.000 1.000 219 G CA 0.244 45.265 45.100 -0.132 0.000 0.693 219 G HN 1.525 nan 8.290 nan 0.000 0.515 220 A N -0.266 122.526 122.820 -0.046 0.000 2.340 220 A HA 0.867 5.195 4.320 0.013 0.000 0.268 220 A C 0.381 177.935 177.584 -0.051 0.000 1.100 220 A CA 0.319 52.334 52.037 -0.036 0.000 0.803 220 A CB 0.458 19.435 19.000 -0.039 0.000 1.043 220 A HN 0.672 nan 8.150 nan 0.000 0.488 221 M N 1.382 120.935 119.600 -0.078 0.000 2.530 221 M HA 0.616 5.104 4.480 0.013 0.000 0.307 221 M C 0.572 176.538 176.300 -0.556 0.000 1.161 221 M CA 0.326 55.480 55.300 -0.244 0.000 0.903 221 M CB 2.175 34.623 32.600 -0.253 0.000 1.711 221 M HN 1.502 nan 8.290 nan 0.000 0.451 222 G N 0.324 108.534 108.800 -0.983 0.000 2.698 222 G HA2 -0.285 3.683 3.960 0.013 0.000 0.233 222 G HA3 -0.285 3.683 3.960 0.013 0.000 0.233 222 G C -0.138 174.490 174.900 -0.454 0.000 1.352 222 G CA 0.180 44.624 45.100 -1.093 0.000 0.879 222 G HN 0.806 nan 8.290 nan 0.000 0.567 223 Y N 0.688 120.755 120.300 -0.388 0.000 2.207 223 Y HA 0.022 4.581 4.550 0.016 0.000 0.287 223 Y C 3.007 178.773 175.900 -0.224 0.000 1.156 223 Y CA 2.738 60.695 58.100 -0.239 0.000 1.182 223 Y CB -0.217 38.134 38.460 -0.181 0.000 0.979 223 Y HN 0.700 nan 8.280 nan 0.000 0.521 224 G N -1.646 107.123 108.800 -0.051 0.000 3.088 224 G HA2 0.017 3.986 3.960 0.013 0.000 0.217 224 G HA3 0.017 3.986 3.960 0.013 0.000 0.217 224 G C 0.045 175.063 174.900 0.196 0.000 1.159 224 G CA -0.100 45.044 45.100 0.073 0.000 0.760 224 G HN 0.162 nan 8.290 nan 0.000 0.550 225 Q N -0.596 119.216 119.800 0.020 0.000 2.453 225 Q HA -0.168 4.180 4.340 0.013 0.000 0.330 225 Q C -0.771 175.286 176.000 0.094 0.000 1.417 225 Q CA 0.539 56.346 55.803 0.008 0.000 0.902 225 Q CB -1.821 26.912 28.738 -0.007 0.000 1.154 225 Q HN 0.405 nan 8.270 nan 0.000 0.395 226 F N 0.541 120.382 119.950 -0.182 0.000 2.412 226 F HA 0.261 4.796 4.527 0.013 0.000 0.348 226 F C 1.309 177.055 175.800 -0.090 0.000 1.102 226 F CA -0.523 57.385 58.000 -0.153 0.000 1.196 226 F CB 0.612 39.581 39.000 -0.051 0.000 1.144 226 F HN 0.145 nan 8.300 nan 0.000 0.541 227 M N 5.467 125.056 119.600 -0.019 0.000 2.228 227 M HA 0.159 4.647 4.480 0.013 0.000 0.326 227 M C -1.244 175.121 176.300 0.108 0.000 1.122 227 M CA -2.196 53.115 55.300 0.019 0.000 1.161 227 M CB 0.339 32.935 32.600 -0.007 0.000 1.437 227 M HN 0.240 nan 8.290 nan 0.000 0.465 228 P HA -0.164 nan 4.420 nan 0.000 0.216 228 P C 1.335 178.767 177.300 0.220 0.000 1.154 228 P CA 1.975 65.180 63.100 0.174 0.000 0.865 228 P CB 0.012 31.793 31.700 0.135 0.000 0.789 229 S N -2.046 113.711 115.700 0.094 0.000 2.423 229 S HA -0.074 4.404 4.470 0.013 0.000 0.231 229 S C 2.009 176.661 174.600 0.087 0.000 1.014 229 S CA 1.370 59.609 58.200 0.066 0.000 0.965 229 S CB -1.286 61.909 63.200 -0.008 0.000 0.785 229 S HN 0.034 nan 8.310 nan 0.000 0.495 230 S N 0.847 116.627 115.700 0.134 0.000 2.387 230 S HA 0.018 4.496 4.470 0.013 0.000 0.226 230 S C 1.472 176.273 174.600 0.335 0.000 1.026 230 S CA 0.939 59.251 58.200 0.187 0.000 0.972 230 S CB -0.565 62.523 63.200 -0.186 0.000 0.814 230 S HN 0.747 nan 8.310 nan 0.000 0.477 231 Y N 2.715 123.202 120.300 0.312 0.000 2.114 231 Y HA -0.127 4.431 4.550 0.013 0.000 0.284 231 Y C 2.296 178.304 175.900 0.180 0.000 1.143 231 Y CA 2.021 60.336 58.100 0.358 0.000 1.135 231 Y CB -0.377 38.237 38.460 0.256 0.000 0.980 231 Y HN 0.046 nan 8.280 nan 0.000 0.499 232 K N -0.002 120.436 120.400 0.064 0.000 2.063 232 K HA -0.265 4.063 4.320 0.013 0.000 0.208 232 K C 1.936 178.400 176.600 -0.228 0.000 1.048 232 K CA 2.349 58.569 56.287 -0.110 0.000 0.928 232 K CB -0.185 32.352 32.500 0.062 0.000 0.713 232 K HN 0.582 nan 8.250 nan 0.000 0.442 233 Q N -1.675 117.943 119.800 -0.304 0.000 2.297 233 Q HA -0.036 4.312 4.340 0.013 0.000 0.203 233 Q C 0.865 176.466 176.000 -0.665 0.000 0.931 233 Q CA 0.803 56.243 55.803 -0.605 0.000 0.885 233 Q CB 0.393 28.505 28.738 -1.044 0.000 0.991 233 Q HN 0.387 nan 8.270 nan 0.000 0.498 234 Y N -0.972 119.362 120.300 0.057 0.000 2.471 234 Y HA 0.443 5.001 4.550 0.013 0.000 0.249 234 Y C 0.489 176.514 175.900 0.208 0.000 1.116 234 Y CA -0.674 57.505 58.100 0.132 0.000 1.240 234 Y CB 0.423 38.993 38.460 0.183 0.000 1.251 234 Y HN -0.087 nan 8.280 nan 0.000 0.527 235 A N 1.502 124.476 122.820 0.257 0.000 2.371 235 A HA 0.622 4.950 4.320 0.013 0.000 0.257 235 A C -0.069 177.525 177.584 0.017 0.000 1.089 235 A CA -0.077 52.028 52.037 0.114 0.000 0.794 235 A CB 0.162 19.166 19.000 0.006 0.000 1.029 235 A HN 0.239 nan 8.150 nan 0.000 0.488 236 V N -0.650 119.288 119.914 0.039 0.000 3.007 236 V HA 0.558 4.686 4.120 0.013 0.000 0.311 236 V C -0.516 175.662 176.094 0.141 0.000 1.120 236 V CA -0.821 61.539 62.300 0.101 0.000 0.980 236 V CB 1.976 33.915 31.823 0.193 0.000 1.033 236 V HN 0.774 nan 8.190 nan 0.000 0.429 237 D N 1.933 122.421 120.400 0.146 0.000 2.600 237 D HA 0.148 4.796 4.640 0.013 0.000 0.226 237 D C 0.569 176.990 176.300 0.202 0.000 1.119 237 D CA -0.263 53.826 54.000 0.148 0.000 1.051 237 D CB -0.224 40.634 40.800 0.097 0.000 1.106 237 D HN 0.540 nan 8.370 nan 0.000 0.491 238 F N 1.325 121.305 119.950 0.050 0.000 2.365 238 F HA -0.110 4.425 4.527 0.012 0.000 0.300 238 F C 2.434 178.261 175.800 0.045 0.000 1.090 238 F CA 1.184 59.220 58.000 0.059 0.000 1.408 238 F CB -0.074 38.956 39.000 0.049 0.000 1.060 238 F HN 0.346 nan 8.300 nan 0.000 0.534 239 S N -0.929 114.818 115.700 0.078 0.000 2.470 239 S HA 0.192 4.670 4.470 0.013 0.000 0.225 239 S C 1.858 176.449 174.600 -0.016 0.000 1.006 239 S CA 0.580 58.786 58.200 0.010 0.000 0.934 239 S CB -0.417 62.817 63.200 0.057 0.000 0.778 239 S HN 0.660 nan 8.310 nan 0.000 0.517 240 G N 2.451 111.254 108.800 0.005 0.000 2.136 240 G HA2 -0.263 3.705 3.960 0.013 0.000 0.242 240 G HA3 -0.263 3.705 3.960 0.013 0.000 0.242 240 G C 0.309 175.230 174.900 0.034 0.000 0.989 240 G CA 0.439 45.540 45.100 0.002 0.000 0.682 240 G HN 0.756 nan 8.290 nan 0.000 0.522 241 D N -0.207 120.236 120.400 0.072 0.000 2.339 241 D HA 0.350 4.998 4.640 0.013 0.000 0.217 241 D C 1.810 178.203 176.300 0.156 0.000 1.050 241 D CA 0.681 54.745 54.000 0.107 0.000 0.856 241 D CB -0.494 40.378 40.800 0.120 0.000 0.922 241 D HN 1.562 nan 8.370 nan 0.000 0.518 242 G N -0.155 108.698 108.800 0.087 0.000 2.195 242 G HA2 -0.220 3.748 3.960 0.013 0.000 0.246 242 G HA3 -0.220 3.748 3.960 0.013 0.000 0.246 242 G C 0.022 174.816 174.900 -0.176 0.000 0.984 242 G CA 0.059 45.146 45.100 -0.023 0.000 0.633 242 G HN 0.571 nan 8.290 nan 0.000 0.525 243 H N -0.521 118.592 119.070 0.072 0.000 2.600 243 H HA 0.490 5.054 4.556 0.014 0.000 0.357 243 H C -0.192 175.209 175.328 0.122 0.000 1.106 243 H CA -0.719 55.387 56.048 0.096 0.000 1.193 243 H CB 1.635 31.453 29.762 0.092 0.000 1.594 243 H HN 0.147 nan 8.280 nan 0.000 0.526 244 I N 3.251 123.971 120.570 0.251 0.000 2.269 244 I HA 0.005 4.183 4.170 0.013 0.000 0.293 244 I C 0.358 176.673 176.117 0.330 0.000 1.106 244 I CA -0.186 61.264 61.300 0.249 0.000 1.248 244 I CB -0.096 38.029 38.000 0.208 0.000 1.444 244 I HN 0.295 nan 8.210 nan 0.000 0.497 245 N N 6.359 125.214 118.700 0.259 0.000 2.424 245 N HA 0.322 5.070 4.740 0.013 0.000 0.271 245 N C 0.460 176.089 175.510 0.199 0.000 0.985 245 N CA -0.384 52.837 53.050 0.284 0.000 0.921 245 N CB 1.621 40.263 38.487 0.259 0.000 1.149 245 N HN 0.507 nan 8.380 nan 0.000 0.492 246 L N 1.594 122.902 121.223 0.143 0.000 2.478 246 L HA 0.110 4.458 4.340 0.013 0.000 0.223 246 L C 0.992 177.685 176.870 -0.295 0.000 1.140 246 L CA 0.393 55.094 54.840 -0.231 0.000 0.842 246 L CB 0.036 41.759 42.059 -0.560 0.000 0.953 246 L HN 0.560 nan 8.230 nan 0.000 0.452 247 W N -0.303 121.079 121.300 0.135 0.000 3.316 247 W HA 0.144 4.809 4.660 0.007 0.000 0.327 247 W C 0.412 177.094 176.519 0.271 0.000 1.232 247 W CA -0.374 57.104 57.345 0.221 0.000 1.805 247 W CB 0.329 29.862 29.460 0.122 0.000 1.090 247 W HN -0.001 nan 8.180 nan 0.000 0.654 248 D N 1.757 122.313 120.400 0.259 0.000 2.329 248 D HA 0.104 4.752 4.640 0.013 0.000 0.232 248 D C -1.247 174.944 176.300 -0.181 0.000 1.088 248 D CA -2.120 51.937 54.000 0.096 0.000 0.835 248 D CB 2.336 43.194 40.800 0.097 0.000 1.078 248 D HN -0.157 nan 8.370 nan 0.000 0.495 249 P HA -0.169 nan 4.420 nan 0.000 0.216 249 P C 1.583 178.530 177.300 -0.589 0.000 1.150 249 P CA 0.660 63.173 63.100 -0.978 0.000 0.843 249 P CB 0.480 31.420 31.700 -1.267 0.000 0.787 250 V N 0.690 120.402 119.914 -0.337 0.000 2.427 250 V HA -0.185 3.943 4.120 0.013 0.000 0.248 250 V C 2.181 178.307 176.094 0.053 0.000 1.051 250 V CA 2.239 64.487 62.300 -0.087 0.000 1.048 250 V CB -1.371 30.469 31.823 0.028 0.000 0.666 250 V HN 0.032 nan 8.190 nan 0.000 0.456 251 D N 0.511 120.916 120.400 0.008 0.000 2.117 251 D HA -0.070 4.578 4.640 0.013 0.000 0.198 251 D C 2.230 178.460 176.300 -0.117 0.000 0.982 251 D CA 1.529 55.550 54.000 0.036 0.000 0.828 251 D CB -0.356 40.468 40.800 0.040 0.000 0.967 251 D HN 0.398 nan 8.370 nan 0.000 0.464 252 A N 0.456 123.154 122.820 -0.204 0.000 1.902 252 A HA -0.149 4.179 4.320 0.013 0.000 0.217 252 A C 2.314 179.730 177.584 -0.280 0.000 1.181 252 A CA 0.950 52.810 52.037 -0.295 0.000 0.623 252 A CB -0.748 18.105 19.000 -0.245 0.000 0.818 252 A HN 0.198 nan 8.150 nan 0.000 0.443 253 I N -0.377 120.049 120.570 -0.240 0.000 2.127 253 I HA -0.235 3.944 4.170 0.013 0.000 0.241 253 I C 2.696 178.551 176.117 -0.438 0.000 1.075 253 I CA 1.403 62.550 61.300 -0.254 0.000 1.334 253 I CB -0.592 37.314 38.000 -0.157 0.000 1.040 253 I HN 0.400 nan 8.210 nan 0.000 0.405 254 G N -0.604 107.806 108.800 -0.652 0.000 2.443 254 G HA2 -0.172 3.796 3.960 0.013 0.000 0.219 254 G HA3 -0.172 3.796 3.960 0.013 0.000 0.219 254 G C 1.722 176.251 174.900 -0.619 0.000 1.131 254 G CA 0.814 45.221 45.100 -1.155 0.000 0.775 254 G HN 0.362 nan 8.290 nan 0.000 0.547 255 S N -0.146 115.342 115.700 -0.354 0.000 2.406 255 S HA -0.036 4.442 4.470 0.013 0.000 0.228 255 S C 2.433 177.057 174.600 0.040 0.000 1.020 255 S CA 0.730 58.821 58.200 -0.181 0.000 0.965 255 S CB 0.003 62.991 63.200 -0.353 0.000 0.798 255 S HN 0.176 nan 8.310 nan 0.000 0.488 256 V N 1.962 121.832 119.914 -0.074 0.000 2.358 256 V HA -0.138 3.990 4.120 0.013 0.000 0.246 256 V C 2.620 178.684 176.094 -0.049 0.000 1.047 256 V CA 1.644 63.997 62.300 0.088 0.000 1.035 256 V CB -1.046 30.685 31.823 -0.154 0.000 0.658 256 V HN 0.526 nan 8.190 nan 0.000 0.452 257 A N 0.387 123.014 122.820 -0.322 0.000 1.898 257 A HA -0.254 4.074 4.320 0.013 0.000 0.216 257 A C 2.068 179.411 177.584 -0.401 0.000 1.181 257 A CA 2.176 53.977 52.037 -0.393 0.000 0.620 257 A CB -0.788 17.957 19.000 -0.425 0.000 0.819 257 A HN 0.590 nan 8.150 nan 0.000 0.442 258 N N -1.446 116.824 118.700 -0.718 0.000 2.120 258 N HA -0.204 4.544 4.740 0.013 0.000 0.188 258 N C 1.559 177.079 175.510 0.017 0.000 1.024 258 N CA 1.846 54.584 53.050 -0.520 0.000 0.852 258 N CB -0.505 37.752 38.487 -0.383 0.000 1.003 258 N HN 0.514 nan 8.380 nan 0.000 0.424 259 Y N -0.186 120.139 120.300 0.041 0.000 2.128 259 Y HA -0.158 4.401 4.550 0.016 0.000 0.284 259 Y C 1.752 177.720 175.900 0.114 0.000 1.154 259 Y CA 1.638 59.744 58.100 0.010 0.000 1.149 259 Y CB -0.617 37.904 38.460 0.102 0.000 0.976 259 Y HN 0.031 nan 8.280 nan 0.000 0.505 260 F N 0.738 120.814 119.950 0.211 0.000 2.075 260 F HA -0.180 4.355 4.527 0.014 0.000 0.297 260 F C 2.603 178.522 175.800 0.198 0.000 1.113 260 F CA 2.137 60.237 58.000 0.167 0.000 1.218 260 F CB -0.837 38.114 39.000 -0.083 0.000 0.984 260 F HN -0.015 nan 8.300 nan 0.000 0.472 261 K N 0.198 120.794 120.400 0.326 0.000 2.063 261 K HA -0.169 4.159 4.320 0.013 0.000 0.208 261 K C 2.153 178.854 176.600 0.169 0.000 1.048 261 K CA 1.326 57.796 56.287 0.305 0.000 0.928 261 K CB -0.334 32.373 32.500 0.345 0.000 0.713 261 K HN 0.194 nan 8.250 nan 0.000 0.442 262 A N 0.164 123.018 122.820 0.057 0.000 2.070 262 A HA -0.135 4.193 4.320 0.013 0.000 0.220 262 A C 0.930 178.317 177.584 -0.329 0.000 1.159 262 A CA 1.385 53.355 52.037 -0.111 0.000 0.656 262 A CB -0.575 18.327 19.000 -0.164 0.000 0.800 262 A HN 0.471 nan 8.150 nan 0.000 0.453 263 H N -1.717 117.242 119.070 -0.185 0.000 2.537 263 H HA 0.392 4.956 4.556 0.014 0.000 0.295 263 H C 1.357 176.667 175.328 -0.030 0.000 1.054 263 H CA 0.529 56.470 56.048 -0.180 0.000 1.156 263 H CB 0.224 29.791 29.762 -0.325 0.000 1.468 263 H HN 0.543 nan 8.280 nan 0.000 0.551 264 G N -0.381 108.479 108.800 0.100 0.000 2.176 264 G HA2 -0.263 3.705 3.960 0.013 0.000 0.232 264 G HA3 -0.263 3.705 3.960 0.013 0.000 0.232 264 G C 0.122 175.132 174.900 0.184 0.000 0.986 264 G CA -0.199 44.977 45.100 0.126 0.000 0.643 264 G HN 0.464 nan 8.290 nan 0.000 0.522 265 W N 1.861 123.216 121.300 0.092 0.000 2.417 265 W HA 0.377 5.046 4.660 0.015 0.000 0.332 265 W C -0.211 176.400 176.519 0.154 0.000 1.413 265 W CA 0.564 57.998 57.345 0.147 0.000 1.299 265 W CB 0.585 30.206 29.460 0.267 0.000 1.304 265 W HN 0.154 nan 8.180 nan 0.000 0.565 266 V N 8.037 127.748 119.914 -0.338 0.000 2.364 266 V HA 0.070 4.198 4.120 0.013 0.000 0.272 266 V C 0.565 176.526 176.094 -0.221 0.000 1.036 266 V CA -0.866 61.333 62.300 -0.168 0.000 0.880 266 V CB 1.068 32.810 31.823 -0.133 0.000 0.991 266 V HN 0.398 nan 8.190 nan 0.000 0.460 267 K N 3.588 124.064 120.400 0.126 0.000 2.472 267 K HA 0.316 4.644 4.320 0.013 0.000 0.280 267 K C 1.305 178.023 176.600 0.197 0.000 1.028 267 K CA 1.152 57.616 56.287 0.294 0.000 1.045 267 K CB 0.009 32.707 32.500 0.329 0.000 0.902 267 K HN 1.075 nan 8.250 nan 0.000 0.478 268 G N 3.104 112.065 108.800 0.269 0.000 2.253 268 G HA2 -0.277 3.691 3.960 0.013 0.000 0.251 268 G HA3 -0.277 3.691 3.960 0.013 0.000 0.251 268 G C 0.043 175.017 174.900 0.124 0.000 0.998 268 G CA 0.338 45.568 45.100 0.217 0.000 0.621 268 G HN 0.731 nan 8.290 nan 0.000 0.524 269 D N 1.120 121.530 120.400 0.016 0.000 2.357 269 D HA 0.478 5.126 4.640 0.013 0.000 0.242 269 D C 0.998 177.276 176.300 -0.038 0.000 1.153 269 D CA 0.127 54.121 54.000 -0.010 0.000 0.918 269 D CB 0.374 41.122 40.800 -0.087 0.000 1.181 269 D HN 0.444 nan 8.370 nan 0.000 0.435 270 Q N 0.711 120.518 119.800 0.012 0.000 2.340 270 Q HA 0.180 4.528 4.340 0.013 0.000 0.249 270 Q C 0.732 176.629 176.000 -0.173 0.000 0.957 270 Q CA -0.647 55.152 55.803 -0.008 0.000 0.882 270 Q CB 1.766 30.531 28.738 0.045 0.000 1.235 270 Q HN 0.289 nan 8.270 nan 0.000 0.439 271 V N 0.816 120.580 119.914 -0.250 0.000 2.300 271 V HA 0.069 4.197 4.120 0.013 0.000 0.241 271 V C 0.368 176.187 176.094 -0.458 0.000 1.034 271 V CA 1.605 63.618 62.300 -0.478 0.000 1.021 271 V CB -0.006 31.198 31.823 -1.031 0.000 0.662 271 V HN 0.851 nan 8.190 nan 0.000 0.458 272 A N -1.118 121.360 122.820 -0.571 0.000 2.594 272 A HA 0.721 5.049 4.320 0.013 0.000 0.295 272 A C -1.621 176.123 177.584 0.267 0.000 1.071 272 A CA -0.343 51.562 52.037 -0.219 0.000 0.685 272 A CB 2.078 20.812 19.000 -0.443 0.000 1.285 272 A HN 0.011 nan 8.150 nan 0.000 0.405 273 V N 2.494 122.656 119.914 0.413 0.000 2.482 273 V HA 0.409 4.537 4.120 0.013 0.000 0.295 273 V C 0.160 176.443 176.094 0.314 0.000 1.026 273 V CA -0.294 62.224 62.300 0.364 0.000 0.856 273 V CB 1.533 33.414 31.823 0.098 0.000 1.001 273 V HN 1.036 nan 8.190 nan 0.000 0.424 274 M N 4.178 123.707 119.600 -0.118 0.000 2.250 274 M HA 0.542 5.030 4.480 0.013 0.000 0.325 274 M C 0.250 176.433 176.300 -0.196 0.000 1.084 274 M CA 0.396 55.242 55.300 -0.758 0.000 1.161 274 M CB 0.764 32.638 32.600 -1.209 0.000 1.481 274 M HN 0.812 nan 8.290 nan 0.000 0.449 275 A N 3.707 126.433 122.820 -0.157 0.000 2.340 275 A HA 0.604 4.932 4.320 0.013 0.000 0.331 275 A C -1.003 176.577 177.584 -0.006 0.000 1.140 275 A CA -0.978 51.104 52.037 0.075 0.000 0.801 275 A CB 0.808 19.892 19.000 0.140 0.000 1.234 275 A HN 0.854 nan 8.150 nan 0.000 0.469 276 N N 0.563 119.281 118.700 0.030 0.000 2.434 276 N HA 0.591 5.339 4.740 0.013 0.000 0.272 276 N C 0.359 175.876 175.510 0.013 0.000 1.040 276 N CA 1.303 54.358 53.050 0.009 0.000 0.956 276 N CB 1.434 39.926 38.487 0.008 0.000 1.108 276 N HN 1.408 nan 8.380 nan 0.000 0.481 277 G N 1.215 110.024 108.800 0.015 0.000 2.525 277 G HA2 -0.099 3.869 3.960 0.013 0.000 0.685 277 G HA3 -0.099 3.869 3.960 0.013 0.000 0.685 277 G C -1.703 173.189 174.900 -0.014 0.000 1.290 277 G CA -0.825 44.268 45.100 -0.011 0.000 0.915 277 G HN 0.412 nan 8.290 nan 0.000 0.548 278 Q N -0.983 118.747 119.800 -0.117 0.000 2.394 278 Q HA 0.742 5.090 4.340 0.013 0.000 0.273 278 Q C -0.139 175.532 176.000 -0.549 0.000 1.089 278 Q CA -0.336 55.297 55.803 -0.282 0.000 0.812 278 Q CB 2.200 30.938 28.738 -0.000 0.000 1.353 278 Q HN 1.896 nan 8.270 nan 0.000 0.438 279 A N 2.293 124.490 122.820 -1.039 0.000 3.370 279 A HA 0.359 4.687 4.320 0.013 0.000 0.295 279 A C -1.740 175.550 177.584 -0.490 0.000 1.030 279 A CA -0.907 50.719 52.037 -0.685 0.000 0.883 279 A CB 0.425 18.992 19.000 -0.721 0.000 1.191 279 A HN 0.430 nan 8.150 nan 0.000 0.507 280 P HA -0.107 nan 4.420 nan 0.000 0.222 280 P C 1.509 178.765 177.300 -0.073 0.000 1.147 280 P CA 1.739 64.799 63.100 -0.067 0.000 0.790 280 P CB 0.162 31.862 31.700 -0.001 0.000 0.780 281 G N 0.440 109.176 108.800 -0.107 0.000 2.403 281 G HA2 -0.035 3.933 3.960 0.013 0.000 0.216 281 G HA3 -0.035 3.933 3.960 0.013 0.000 0.216 281 G C 0.853 175.710 174.900 -0.072 0.000 1.154 281 G CA 0.065 45.119 45.100 -0.078 0.000 0.784 281 G HN 0.217 nan 8.290 nan 0.000 0.538 282 L N 1.562 122.710 121.223 -0.125 0.000 2.397 282 L HA 0.287 4.635 4.340 0.013 0.000 0.271 282 L C -2.043 174.821 176.870 -0.010 0.000 1.148 282 L CA -1.754 53.026 54.840 -0.099 0.000 0.825 282 L CB 0.903 42.741 42.059 -0.368 0.000 1.117 282 L HN -0.016 nan 8.230 nan 0.000 0.456 283 P HA 0.185 nan 4.420 nan 0.000 0.274 283 P C -1.466 175.903 177.300 0.116 0.000 1.237 283 P CA -0.428 62.718 63.100 0.077 0.000 0.793 283 P CB 0.646 32.388 31.700 0.069 0.000 0.977 284 N N -0.712 118.014 118.700 0.045 0.000 2.455 284 N HA 0.814 5.562 4.740 0.013 0.000 0.278 284 N C -0.743 174.761 175.510 -0.010 0.000 1.291 284 N CA -0.783 52.295 53.050 0.047 0.000 0.780 284 N CB 1.719 40.223 38.487 0.029 0.000 1.520 284 N HN 0.659 nan 8.380 nan 0.000 0.486 285 G N -1.481 107.321 108.800 0.004 0.000 2.339 285 G HA2 0.090 4.058 3.960 0.013 0.000 0.381 285 G HA3 0.090 4.058 3.960 0.013 0.000 0.381 285 G C -0.286 174.628 174.900 0.024 0.000 1.400 285 G CA -0.469 44.616 45.100 -0.025 0.000 1.002 285 G HN 0.897 nan 8.290 nan 0.000 0.633 286 F N -0.393 119.628 119.950 0.117 0.000 2.451 286 F HA 0.226 4.761 4.527 0.014 0.000 0.299 286 F C 1.975 177.899 175.800 0.206 0.000 1.101 286 F CA 1.355 59.486 58.000 0.218 0.000 1.436 286 F CB -0.132 39.049 39.000 0.302 0.000 1.074 286 F HN 0.363 nan 8.300 nan 0.000 0.553 287 K N 0.695 120.847 120.400 -0.414 0.000 2.365 287 K HA 0.028 4.356 4.320 0.013 0.000 0.197 287 K C 1.053 177.551 176.600 -0.170 0.000 1.042 287 K CA 0.770 56.895 56.287 -0.270 0.000 0.987 287 K CB -0.234 32.011 32.500 -0.425 0.000 0.779 287 K HN 0.463 nan 8.250 nan 0.000 0.484 288 T N 0.165 114.634 114.554 -0.142 0.000 2.856 288 T HA 0.178 4.536 4.350 0.013 0.000 0.306 288 T C -0.203 174.363 174.700 -0.223 0.000 1.062 288 T CA -0.552 61.434 62.100 -0.190 0.000 1.083 288 T CB 1.125 69.957 68.868 -0.060 0.000 0.984 288 T HN -0.066 nan 8.240 nan 0.000 0.542 289 K N 1.250 121.365 120.400 -0.475 0.000 2.619 289 K HA 0.495 4.823 4.320 0.013 0.000 0.251 289 K C -2.255 174.020 176.600 -0.542 0.000 0.987 289 K CA -0.661 55.416 56.287 -0.350 0.000 0.844 289 K CB 1.095 33.448 32.500 -0.246 0.000 1.237 289 K HN 0.754 nan 8.250 nan 0.000 0.447 290 Y N 0.706 120.985 120.300 -0.034 0.000 2.553 290 Y HA 0.411 4.969 4.550 0.013 0.000 0.347 290 Y C 0.139 176.038 175.900 -0.002 0.000 1.019 290 Y CA -0.973 57.110 58.100 -0.029 0.000 1.032 290 Y CB 2.302 40.733 38.460 -0.049 0.000 1.284 290 Y HN 0.616 nan 8.280 nan 0.000 0.466 291 S N 1.371 117.173 115.700 0.170 0.000 2.617 291 S HA 0.288 4.766 4.470 0.013 0.000 0.269 291 S C 0.894 175.576 174.600 0.137 0.000 1.292 291 S CA -0.694 57.577 58.200 0.118 0.000 1.010 291 S CB 0.683 63.929 63.200 0.076 0.000 0.944 291 S HN 0.556 nan 8.310 nan 0.000 0.536 292 I N 1.496 122.149 120.570 0.139 0.000 2.264 292 I HA -0.130 4.048 4.170 0.013 0.000 0.248 292 I C 2.745 178.931 176.117 0.115 0.000 1.111 292 I CA 1.476 62.880 61.300 0.173 0.000 1.382 292 I CB -2.036 36.046 38.000 0.137 0.000 1.060 292 I HN 0.878 nan 8.210 nan 0.000 0.418 293 S N 0.125 115.871 115.700 0.076 0.000 2.383 293 S HA -0.222 4.256 4.470 0.013 0.000 0.229 293 S C 1.961 176.580 174.600 0.031 0.000 1.030 293 S CA 1.405 59.633 58.200 0.046 0.000 1.002 293 S CB -0.035 63.187 63.200 0.036 0.000 0.829 293 S HN 0.510 nan 8.310 nan 0.000 0.467 294 Q N -0.060 119.764 119.800 0.041 0.000 2.123 294 Q HA 0.052 4.400 4.340 0.013 0.000 0.199 294 Q C 2.249 178.211 176.000 -0.063 0.000 0.966 294 Q CA 1.214 57.026 55.803 0.015 0.000 0.845 294 Q CB -0.177 28.612 28.738 0.085 0.000 0.907 294 Q HN 0.529 nan 8.270 nan 0.000 0.439 295 L N -0.070 121.111 121.223 -0.069 0.000 2.109 295 L HA -0.107 4.241 4.340 0.013 0.000 0.207 295 L C 2.482 179.290 176.870 -0.102 0.000 1.086 295 L CA 0.801 55.537 54.840 -0.174 0.000 0.760 295 L CB -0.546 41.388 42.059 -0.210 0.000 0.910 295 L HN 0.171 nan 8.230 nan 0.000 0.437 296 A N 0.334 123.151 122.820 -0.004 0.000 1.902 296 A HA -0.126 4.202 4.320 0.013 0.000 0.217 296 A C 2.446 180.012 177.584 -0.030 0.000 1.181 296 A CA 1.601 53.645 52.037 0.011 0.000 0.623 296 A CB -0.668 18.354 19.000 0.037 0.000 0.818 296 A HN 0.369 nan 8.150 nan 0.000 0.443 297 A N -0.820 121.979 122.820 -0.036 0.000 2.216 297 A HA 0.348 4.676 4.320 0.013 0.000 0.214 297 A C 1.993 179.532 177.584 -0.074 0.000 1.160 297 A CA 1.468 53.479 52.037 -0.044 0.000 0.725 297 A CB -0.540 18.442 19.000 -0.031 0.000 0.784 297 A HN 1.011 nan 8.150 nan 0.000 0.472 298 A N -2.006 120.746 122.820 -0.114 0.000 2.308 298 A HA 0.467 4.795 4.320 0.013 0.000 0.217 298 A C 1.467 178.951 177.584 -0.167 0.000 1.216 298 A CA 0.969 52.910 52.037 -0.160 0.000 0.864 298 A CB -0.369 18.485 19.000 -0.243 0.000 0.902 298 A HN 1.728 nan 8.150 nan 0.000 0.499 299 G N -0.908 107.816 108.800 -0.127 0.000 2.145 299 G HA2 -0.114 3.854 3.960 0.013 0.000 0.176 299 G HA3 -0.114 3.854 3.960 0.013 0.000 0.176 299 G C -0.256 174.578 174.900 -0.111 0.000 1.013 299 G CA 0.015 45.050 45.100 -0.109 0.000 0.689 299 G HN 0.382 nan 8.290 nan 0.000 0.506 300 L N 0.757 121.922 121.223 -0.097 0.000 2.341 300 L HA 0.885 5.233 4.340 0.013 0.000 0.267 300 L C 0.326 177.250 176.870 0.089 0.000 1.009 300 L CA -0.650 54.162 54.840 -0.046 0.000 0.819 300 L CB 2.449 44.407 42.059 -0.168 0.000 1.323 300 L HN 0.321 nan 8.230 nan 0.000 0.425 301 T N -0.936 113.703 114.554 0.142 0.000 2.912 301 T HA 0.518 4.876 4.350 0.013 0.000 0.299 301 T C -2.956 171.825 174.700 0.134 0.000 1.052 301 T CA -1.951 60.225 62.100 0.127 0.000 0.996 301 T CB 2.043 70.936 68.868 0.043 0.000 1.070 301 T HN 0.274 nan 8.240 nan 0.000 0.465 302 P HA 0.262 nan 4.420 nan 0.000 0.282 302 P C 0.244 177.490 177.300 -0.090 0.000 1.262 302 P CA -0.321 62.651 63.100 -0.214 0.000 0.773 302 P CB 1.200 32.585 31.700 -0.525 0.000 0.879 303 Q N 0.867 120.635 119.800 -0.054 0.000 2.364 303 Q HA -0.066 4.282 4.340 0.013 0.000 0.207 303 Q C 0.519 176.507 176.000 -0.019 0.000 0.970 303 Q CA 1.045 56.829 55.803 -0.032 0.000 0.888 303 Q CB 0.182 28.897 28.738 -0.039 0.000 0.951 303 Q HN 0.554 nan 8.270 nan 0.000 0.469 304 Q N -0.208 119.572 119.800 -0.033 0.000 2.423 304 Q HA 0.404 4.752 4.340 0.013 0.000 0.278 304 Q C -2.632 173.343 176.000 -0.042 0.000 1.097 304 Q CA -2.362 53.438 55.803 -0.006 0.000 0.809 304 Q CB 1.580 30.345 28.738 0.044 0.000 1.391 304 Q HN -0.113 nan 8.270 nan 0.000 0.428 305 P HA 0.107 nan 4.420 nan 0.000 0.267 305 P C 0.255 177.546 177.300 -0.015 0.000 1.205 305 P CA 0.198 63.284 63.100 -0.023 0.000 0.765 305 P CB 0.462 32.164 31.700 0.003 0.000 0.828 306 L N 2.047 123.245 121.223 -0.042 0.000 2.591 306 L HA 0.143 4.491 4.340 0.013 0.000 0.228 306 L C 1.734 178.663 176.870 0.098 0.000 1.133 306 L CA 0.552 55.400 54.840 0.014 0.000 0.880 306 L CB -0.963 41.054 42.059 -0.069 0.000 1.033 306 L HN 0.685 nan 8.230 nan 0.000 0.450 307 G N 1.524 110.342 108.800 0.029 0.000 2.622 307 G HA2 -0.434 3.534 3.960 0.013 0.000 0.307 307 G HA3 -0.434 3.534 3.960 0.013 0.000 0.307 307 G C 0.498 175.372 174.900 -0.044 0.000 1.226 307 G CA 0.801 45.896 45.100 -0.008 0.000 0.997 307 G HN 0.475 nan 8.290 nan 0.000 0.551 308 N N 0.863 119.483 118.700 -0.133 0.000 2.398 308 N HA 0.094 4.842 4.740 0.013 0.000 0.188 308 N C 0.145 175.562 175.510 -0.155 0.000 1.122 308 N CA -0.023 52.941 53.050 -0.144 0.000 0.866 308 N CB 0.038 38.422 38.487 -0.170 0.000 0.970 308 N HN 0.474 nan 8.380 nan 0.000 0.462 309 H N 1.669 120.733 119.070 -0.010 0.000 3.145 309 H HA 0.041 4.605 4.556 0.014 0.000 0.263 309 H C 0.741 176.075 175.328 0.010 0.000 1.057 309 H CA 0.404 56.451 56.048 -0.002 0.000 1.477 309 H CB 0.743 30.503 29.762 -0.004 0.000 1.529 309 H HN 0.276 nan 8.280 nan 0.000 0.508 310 Q N 2.158 122.026 119.800 0.112 0.000 2.402 310 Q HA 0.009 4.357 4.340 0.013 0.000 0.206 310 Q C 0.543 176.603 176.000 0.101 0.000 0.919 310 Q CA 0.489 56.341 55.803 0.082 0.000 0.923 310 Q CB 0.774 29.538 28.738 0.043 0.000 1.048 310 Q HN 0.761 nan 8.270 nan 0.000 0.515 311 Q N -1.062 118.809 119.800 0.119 0.000 2.456 311 Q HA 0.822 5.170 4.340 0.013 0.000 0.283 311 Q C -1.383 174.689 176.000 0.119 0.000 1.084 311 Q CA -1.017 54.851 55.803 0.109 0.000 0.801 311 Q CB 2.475 31.247 28.738 0.057 0.000 1.434 311 Q HN -0.060 nan 8.270 nan 0.000 0.419 312 A N 0.807 123.707 122.820 0.132 0.000 2.599 312 A HA 0.730 5.058 4.320 0.013 0.000 0.290 312 A C -0.923 176.738 177.584 0.129 0.000 1.101 312 A CA -0.304 51.809 52.037 0.126 0.000 0.674 312 A CB 1.530 20.669 19.000 0.231 0.000 1.277 312 A HN 0.949 nan 8.150 nan 0.000 0.419 313 S N -0.468 115.293 115.700 0.102 0.000 2.687 313 S HA 0.706 5.184 4.470 0.013 0.000 0.283 313 S C -0.531 174.142 174.600 0.123 0.000 1.170 313 S CA -0.469 57.806 58.200 0.125 0.000 1.008 313 S CB 1.229 64.492 63.200 0.104 0.000 1.026 313 S HN 1.653 nan 8.310 nan 0.000 0.541 314 L N 1.957 123.287 121.223 0.178 0.000 2.277 314 L HA 0.525 4.873 4.340 0.013 0.000 0.284 314 L C -1.156 175.756 176.870 0.070 0.000 1.028 314 L CA -0.538 54.345 54.840 0.071 0.000 0.835 314 L CB 0.230 42.290 42.059 0.002 0.000 1.215 314 L HN 0.704 nan 8.230 nan 0.000 0.425 315 L N 5.238 126.487 121.223 0.042 0.000 2.307 315 L HA 0.594 4.942 4.340 0.013 0.000 0.282 315 L C 0.055 176.951 176.870 0.042 0.000 1.051 315 L CA -0.586 54.248 54.840 -0.011 0.000 0.804 315 L CB 1.324 43.270 42.059 -0.189 0.000 1.197 315 L HN 0.602 nan 8.230 nan 0.000 0.431 316 R N 4.043 124.508 120.500 -0.058 0.000 2.473 316 R HA 0.563 4.911 4.340 0.013 0.000 0.303 316 R C -1.611 174.639 176.300 -0.084 0.000 1.002 316 R CA -0.550 55.427 56.100 -0.204 0.000 0.884 316 R CB 1.149 31.252 30.300 -0.329 0.000 1.173 316 R HN 0.623 nan 8.270 nan 0.000 0.464 317 L N 3.069 124.280 121.223 -0.019 0.000 2.295 317 L HA 0.314 4.662 4.340 0.013 0.000 0.285 317 L C -0.147 176.873 176.870 0.251 0.000 1.035 317 L CA -0.882 53.985 54.840 0.046 0.000 0.806 317 L CB 1.638 43.558 42.059 -0.231 0.000 1.214 317 L HN 0.536 nan 8.230 nan 0.000 0.426 318 D N 2.744 123.372 120.400 0.381 0.000 2.422 318 D HA 0.133 4.781 4.640 0.013 0.000 0.227 318 D C 0.487 176.954 176.300 0.278 0.000 1.190 318 D CA -0.308 53.886 54.000 0.323 0.000 0.905 318 D CB 1.287 42.296 40.800 0.348 0.000 1.034 318 D HN 0.287 nan 8.370 nan 0.000 0.507 319 V N 2.210 122.230 119.914 0.175 0.000 3.252 319 V HA 0.494 4.622 4.120 0.013 0.000 0.350 319 V C 1.475 177.605 176.094 0.060 0.000 1.329 319 V CA 0.271 62.676 62.300 0.176 0.000 1.258 319 V CB -0.231 31.710 31.823 0.195 0.000 1.208 319 V HN 0.649 nan 8.190 nan 0.000 0.462 320 G N 2.010 110.818 108.800 0.013 0.000 4.148 320 G HA2 -0.441 3.527 3.960 0.013 0.000 0.221 320 G HA3 -0.441 3.527 3.960 0.013 0.000 0.221 320 G C 1.210 176.074 174.900 -0.060 0.000 1.373 320 G CA 1.325 46.413 45.100 -0.020 0.000 0.940 320 G HN 1.253 nan 8.290 nan 0.000 0.610 321 T N -0.213 114.314 114.554 -0.045 0.000 3.148 321 T HA 0.524 4.882 4.350 0.013 0.000 0.253 321 T C 1.430 176.074 174.700 -0.092 0.000 1.134 321 T CA 1.508 63.578 62.100 -0.051 0.000 1.051 321 T CB 0.494 69.352 68.868 -0.017 0.000 0.959 321 T HN 2.334 nan 8.240 nan 0.000 0.525 322 G N -0.258 108.440 108.800 -0.171 0.000 2.367 322 G HA2 0.402 4.370 3.960 0.013 0.000 0.272 322 G HA3 0.402 4.370 3.960 0.013 0.000 0.272 322 G C -2.154 172.515 174.900 -0.386 0.000 1.271 322 G CA -1.121 43.812 45.100 -0.278 0.000 0.893 322 G HN 0.148 nan 8.290 nan 0.000 0.485 323 Y N 0.577 120.882 120.300 0.008 0.000 2.409 323 Y HA 0.726 5.284 4.550 0.013 0.000 0.339 323 Y C 0.517 176.315 175.900 -0.170 0.000 1.033 323 Y CA -0.591 57.436 58.100 -0.122 0.000 1.094 323 Y CB 2.170 40.482 38.460 -0.247 0.000 1.210 323 Y HN 0.534 nan 8.280 nan 0.000 0.456 324 Q N 2.529 122.303 119.800 -0.042 0.000 2.333 324 Q HA 0.409 4.757 4.340 0.013 0.000 0.265 324 Q C -1.919 173.967 176.000 -0.191 0.000 0.989 324 Q CA -0.686 55.093 55.803 -0.040 0.000 0.842 324 Q CB 0.943 29.753 28.738 0.120 0.000 1.262 324 Q HN 0.734 nan 8.270 nan 0.000 0.451 325 Y N 2.349 122.641 120.300 -0.012 0.000 2.361 325 Y HA 0.456 5.015 4.550 0.014 0.000 0.332 325 Y C -0.819 174.998 175.900 -0.139 0.000 1.101 325 Y CA -0.298 57.788 58.100 -0.023 0.000 1.137 325 Y CB 1.093 39.498 38.460 -0.092 0.000 1.207 325 Y HN 0.573 nan 8.280 nan 0.000 0.463 326 W N 1.470 122.787 121.300 0.028 0.000 2.950 326 W HA 0.488 5.157 4.660 0.014 0.000 0.340 326 W C -1.633 174.857 176.519 -0.050 0.000 1.139 326 W CA -1.119 56.235 57.345 0.016 0.000 1.188 326 W CB 0.917 30.329 29.460 -0.080 0.000 1.426 326 W HN 0.303 nan 8.180 nan 0.000 0.531 327 Y N 1.601 122.012 120.300 0.185 0.000 2.404 327 Y HA 0.485 5.042 4.550 0.013 0.000 0.344 327 Y C 0.967 176.867 175.900 -0.001 0.000 0.970 327 Y CA -0.707 57.434 58.100 0.069 0.000 1.180 327 Y CB 0.755 39.238 38.460 0.037 0.000 1.138 327 Y HN 0.473 nan 8.280 nan 0.000 0.510 328 G N 5.374 114.201 108.800 0.045 0.000 2.351 328 G HA2 0.469 4.437 3.960 0.013 0.000 0.287 328 G HA3 0.469 4.437 3.960 0.013 0.000 0.287 328 G C -0.427 174.459 174.900 -0.024 0.000 1.159 328 G CA -0.472 44.561 45.100 -0.111 0.000 0.929 328 G HN 0.564 nan 8.290 nan 0.000 0.435 329 L N 3.521 124.695 121.223 -0.082 0.000 2.400 329 L HA 0.308 4.656 4.340 0.013 0.000 0.264 329 L C -1.158 175.676 176.870 -0.061 0.000 1.061 329 L CA -2.136 52.600 54.840 -0.174 0.000 0.799 329 L CB 1.957 43.789 42.059 -0.379 0.000 1.240 329 L HN 0.287 nan 8.230 nan 0.000 0.461 330 P HA -0.190 nan 4.420 nan 0.000 0.218 330 P C 0.839 178.156 177.300 0.028 0.000 1.154 330 P CA 1.354 64.463 63.100 0.015 0.000 0.872 330 P CB 0.108 31.813 31.700 0.009 0.000 0.790 331 N N -1.920 116.706 118.700 -0.124 0.000 2.289 331 N HA -0.140 4.608 4.740 0.013 0.000 0.184 331 N C 1.398 176.906 175.510 -0.003 0.000 1.016 331 N CA 0.771 53.686 53.050 -0.225 0.000 0.872 331 N CB -0.884 37.179 38.487 -0.708 0.000 0.973 331 N HN 0.184 nan 8.380 nan 0.000 0.433 332 F N -0.036 119.835 119.950 -0.131 0.000 2.206 332 F HA -0.112 4.423 4.527 0.013 0.000 0.298 332 F C 2.237 178.016 175.800 -0.036 0.000 1.090 332 F CA 0.743 58.673 58.000 -0.117 0.000 1.323 332 F CB -0.363 38.536 39.000 -0.169 0.000 1.028 332 F HN -0.013 nan 8.300 nan 0.000 0.492 333 Y N 1.013 121.368 120.300 0.092 0.000 2.224 333 Y HA -0.219 4.340 4.550 0.014 0.000 0.289 333 Y C 2.427 178.265 175.900 -0.104 0.000 1.146 333 Y CA 2.266 60.388 58.100 0.036 0.000 1.182 333 Y CB -0.913 37.601 38.460 0.090 0.000 0.983 333 Y HN 0.013 nan 8.280 nan 0.000 0.524 334 T N 1.018 115.536 114.554 -0.061 0.000 2.746 334 T HA -0.184 4.174 4.350 0.013 0.000 0.267 334 T C 2.010 176.444 174.700 -0.443 0.000 1.039 334 T CA 1.878 63.869 62.100 -0.182 0.000 1.142 334 T CB -0.410 68.460 68.868 0.003 0.000 0.866 334 T HN 0.351 nan 8.240 nan 0.000 0.444 335 I N 1.874 122.225 120.570 -0.364 0.000 2.286 335 I HA -0.179 3.999 4.170 0.013 0.000 0.248 335 I C 2.866 178.763 176.117 -0.366 0.000 1.115 335 I CA 1.602 62.694 61.300 -0.346 0.000 1.392 335 I CB -0.773 37.078 38.000 -0.248 0.000 1.065 335 I HN 0.396 nan 8.210 nan 0.000 0.418 336 T N -1.602 112.619 114.554 -0.554 0.000 3.113 336 T HA -0.038 4.320 4.350 0.013 0.000 0.263 336 T C 1.823 176.233 174.700 -0.485 0.000 1.143 336 T CA 0.376 62.101 62.100 -0.625 0.000 1.090 336 T CB -0.147 68.078 68.868 -1.072 0.000 0.922 336 T HN 0.134 nan 8.240 nan 0.000 0.521 337 R N -0.434 119.793 120.500 -0.455 0.000 2.236 337 R HA 0.164 4.512 4.340 0.013 0.000 0.208 337 R C 1.562 177.687 176.300 -0.292 0.000 1.036 337 R CA 0.485 56.381 56.100 -0.339 0.000 1.001 337 R CB -0.907 29.151 30.300 -0.403 0.000 0.896 337 R HN 0.581 nan 8.270 nan 0.000 0.464 338 Y N 0.295 120.314 120.300 -0.467 0.000 2.269 338 Y HA 0.099 4.657 4.550 0.013 0.000 0.294 338 Y C 0.440 175.930 175.900 -0.684 0.000 1.120 338 Y CA 0.839 58.585 58.100 -0.591 0.000 1.159 338 Y CB 0.539 38.737 38.460 -0.437 0.000 1.024 338 Y HN -0.097 nan 8.280 nan 0.000 0.532 339 N N -0.188 118.168 118.700 -0.574 0.000 2.572 339 N HA 0.032 4.780 4.740 0.013 0.000 0.287 339 N C -1.956 173.181 175.510 -0.622 0.000 1.136 339 N CA -0.396 52.140 53.050 -0.856 0.000 0.900 339 N CB 0.452 37.978 38.487 -1.602 0.000 1.484 339 N HN 0.131 nan 8.380 nan 0.000 0.526 340 H N 1.324 120.131 119.070 -0.437 0.000 4.163 340 H HA 0.173 4.738 4.556 0.014 0.000 0.214 340 H C -0.039 175.101 175.328 -0.314 0.000 1.465 340 H CA 0.281 56.080 56.048 -0.416 0.000 1.517 340 H CB -0.665 29.020 29.762 -0.130 0.000 1.790 340 H HN 0.353 nan 8.280 nan 0.000 0.743 341 S N 0.622 116.094 115.700 -0.380 0.000 2.548 341 S HA 0.193 4.671 4.470 0.013 0.000 0.278 341 S C 1.006 175.547 174.600 -0.099 0.000 1.150 341 S CA -0.590 57.559 58.200 -0.086 0.000 0.907 341 S CB 1.148 64.368 63.200 0.032 0.000 1.108 341 S HN 0.341 nan 8.310 nan 0.000 0.459 342 T N 3.193 117.833 114.554 0.143 0.000 2.812 342 T HA -0.021 4.337 4.350 0.013 0.000 0.264 342 T C 1.361 176.183 174.700 0.203 0.000 1.042 342 T CA 1.576 63.840 62.100 0.273 0.000 1.140 342 T CB -0.553 68.484 68.868 0.282 0.000 0.870 342 T HN 0.787 nan 8.240 nan 0.000 0.445 343 H N -0.889 118.153 119.070 -0.047 0.000 2.353 343 H HA -0.079 4.485 4.556 0.014 0.000 0.300 343 H C 2.204 177.464 175.328 -0.113 0.000 1.090 343 H CA 1.377 57.312 56.048 -0.188 0.000 1.327 343 H CB -0.089 29.312 29.762 -0.602 0.000 1.383 343 H HN 0.371 nan 8.280 nan 0.000 0.508 344 Y N 1.308 121.577 120.300 -0.052 0.000 2.097 344 Y HA -0.286 4.272 4.550 0.012 0.000 0.282 344 Y C 2.591 178.465 175.900 -0.043 0.000 1.152 344 Y CA 1.462 59.583 58.100 0.034 0.000 1.136 344 Y CB -0.444 37.987 38.460 -0.048 0.000 0.975 344 Y HN 0.137 nan 8.280 nan 0.000 0.498 345 A N -0.176 122.571 122.820 -0.121 0.000 1.969 345 A HA -0.195 4.133 4.320 0.013 0.000 0.218 345 A C 2.193 179.698 177.584 -0.132 0.000 1.169 345 A CA 1.904 53.725 52.037 -0.359 0.000 0.635 345 A CB -0.790 17.656 19.000 -0.924 0.000 0.810 345 A HN 0.609 nan 8.150 nan 0.000 0.445 346 M N -0.213 119.452 119.600 0.108 0.000 2.254 346 M HA 0.138 4.626 4.480 0.013 0.000 0.265 346 M C 2.097 178.591 176.300 0.323 0.000 1.066 346 M CA 1.280 56.717 55.300 0.229 0.000 1.123 346 M CB -0.567 31.891 32.600 -0.237 0.000 1.388 346 M HN 0.368 nan 8.290 nan 0.000 0.425 347 A N -1.093 121.925 122.820 0.330 0.000 1.898 347 A HA -0.060 4.268 4.320 0.013 0.000 0.216 347 A C 2.154 179.723 177.584 -0.026 0.000 1.181 347 A CA 1.748 53.944 52.037 0.265 0.000 0.620 347 A CB -1.129 18.008 19.000 0.229 0.000 0.819 347 A HN 0.309 nan 8.150 nan 0.000 0.442 348 V N -1.829 117.942 119.914 -0.238 0.000 2.287 348 V HA -0.264 3.864 4.120 0.013 0.000 0.248 348 V C 2.222 178.314 176.094 -0.003 0.000 1.053 348 V CA 2.097 64.227 62.300 -0.284 0.000 1.027 348 V CB -0.867 30.686 31.823 -0.451 0.000 0.646 348 V HN 0.867 nan 8.190 nan 0.000 0.447 349 W N 0.786 122.032 121.300 -0.090 0.000 2.378 349 W HA -0.165 4.503 4.660 0.014 0.000 0.313 349 W C 2.569 179.127 176.519 0.065 0.000 1.197 349 W CA 1.794 59.149 57.345 0.016 0.000 1.304 349 W CB -0.588 28.920 29.460 0.079 0.000 1.148 349 W HN 0.248 nan 8.180 nan 0.000 0.494 350 Q N -0.351 119.449 119.800 -0.000 0.000 2.124 350 Q HA -0.205 4.143 4.340 0.013 0.000 0.202 350 Q C 2.159 178.141 176.000 -0.029 0.000 0.977 350 Q CA 1.625 57.355 55.803 -0.123 0.000 0.850 350 Q CB -0.682 28.095 28.738 0.065 0.000 0.901 350 Q HN 0.312 nan 8.270 nan 0.000 0.429 351 L N 0.379 121.626 121.223 0.040 0.000 2.027 351 L HA -0.029 4.319 4.340 0.013 0.000 0.206 351 L C 2.109 179.039 176.870 0.101 0.000 1.074 351 L CA 2.213 57.103 54.840 0.083 0.000 0.745 351 L CB -1.007 41.102 42.059 0.083 0.000 0.898 351 L HN 0.140 nan 8.230 nan 0.000 0.433 352 G N -1.321 107.521 108.800 0.070 0.000 2.440 352 G HA2 -0.291 3.677 3.960 0.013 0.000 0.218 352 G HA3 -0.291 3.677 3.960 0.013 0.000 0.218 352 G C 1.465 176.439 174.900 0.124 0.000 1.154 352 G CA 0.839 46.000 45.100 0.101 0.000 0.767 352 G HN 0.556 nan 8.290 nan 0.000 0.552 353 Q N 0.072 119.875 119.800 0.006 0.000 2.119 353 Q HA 0.031 4.379 4.340 0.013 0.000 0.201 353 Q C 3.024 179.031 176.000 0.012 0.000 0.972 353 Q CA 1.090 56.876 55.803 -0.028 0.000 0.847 353 Q CB -0.227 28.372 28.738 -0.231 0.000 0.903 353 Q HN 0.493 nan 8.270 nan 0.000 0.433 354 A N 0.353 123.182 122.820 0.015 0.000 1.898 354 A HA -0.119 4.209 4.320 0.013 0.000 0.216 354 A C 2.302 179.913 177.584 0.045 0.000 1.181 354 A CA 1.198 53.252 52.037 0.028 0.000 0.620 354 A CB -0.551 18.474 19.000 0.040 0.000 0.819 354 A HN 0.202 nan 8.150 nan 0.000 0.442 355 V N -0.159 119.816 119.914 0.101 0.000 2.427 355 V HA -0.203 3.925 4.120 0.013 0.000 0.248 355 V C 3.025 179.140 176.094 0.035 0.000 1.051 355 V CA 1.734 64.100 62.300 0.111 0.000 1.048 355 V CB -1.180 30.794 31.823 0.252 0.000 0.666 355 V HN 0.601 nan 8.190 nan 0.000 0.456 356 A N -0.356 122.536 122.820 0.121 0.000 1.933 356 A HA -0.157 4.171 4.320 0.013 0.000 0.218 356 A C 2.253 179.764 177.584 -0.120 0.000 1.175 356 A CA 1.730 53.746 52.037 -0.034 0.000 0.628 356 A CB -0.468 18.640 19.000 0.180 0.000 0.814 356 A HN 0.483 nan 8.150 nan 0.000 0.444 357 L N -1.006 120.189 121.223 -0.047 0.000 2.027 357 L HA -0.156 4.192 4.340 0.013 0.000 0.206 357 L C 3.094 179.916 176.870 -0.081 0.000 1.074 357 L CA 1.051 55.861 54.840 -0.050 0.000 0.745 357 L CB -0.540 41.507 42.059 -0.020 0.000 0.898 357 L HN 0.445 nan 8.230 nan 0.000 0.433 358 A N -0.146 122.627 122.820 -0.078 0.000 2.024 358 A HA -0.220 4.108 4.320 0.013 0.000 0.220 358 A C 2.299 179.801 177.584 -0.137 0.000 1.164 358 A CA 1.428 53.413 52.037 -0.087 0.000 0.643 358 A CB -0.482 18.478 19.000 -0.065 0.000 0.806 358 A HN 0.360 nan 8.150 nan 0.000 0.451 359 R N -0.895 119.472 120.500 -0.221 0.000 2.090 359 R HA -0.029 4.319 4.340 0.013 0.000 0.228 359 R C 1.963 178.134 176.300 -0.215 0.000 1.110 359 R CA 1.283 57.205 56.100 -0.296 0.000 0.973 359 R CB -0.366 29.594 30.300 -0.567 0.000 0.869 359 R HN 0.425 nan 8.270 nan 0.000 0.440 360 V N 1.297 121.107 119.914 -0.173 0.000 2.358 360 V HA -0.181 3.947 4.120 0.013 0.000 0.246 360 V C 1.297 177.342 176.094 -0.080 0.000 1.047 360 V CA 1.370 63.603 62.300 -0.111 0.000 1.035 360 V CB -0.396 31.381 31.823 -0.076 0.000 0.658 360 V HN 0.274 nan 8.190 nan 0.000 0.452 361 Q N 0.000 119.755 119.800 -0.075 0.000 2.315 361 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 361 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 361 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481