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 1wa5_1_B DATA FIRST_RESID 12 DATA SEQUENCE FVPEYRRTXX XXXXXXXXXE LRRRRDTQQV ELRKAKRDEA LAKRRNFXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXQELPQ MTQQLNSDDM QEQLSATVKF DATA SEQUENCE RQILSREHRP PIDVVIQAGV VPRLVEFMRE NQPEMLQLEA AWALTNIASG DATA SEQUENCE TSAQTKVVVD ADAVPLFIQL LYTGSVEVKE QAIWALGNVA GDSTDYRDYV DATA SEQUENCE LQCNAMEPIL GLFNSNKPSL IRTATWTLSN LCRGKKPQPD WSVVSQALPT DATA SEQUENCE LAKLIYSMDT ETLVDACWAI SYLSDGPQEA IQAVIDVRIP KRLVELLSHE DATA SEQUENCE STLVQTPALR AVGNIVTGND LQTQVVINAG VLPALRLLLS SPKENIKKEA DATA SEQUENCE CWTISNITAG NTEQIQAVID ANLIPPLVKL LEVAEYKTKK EACWAISNAS DATA SEQUENCE SGGLQRPDII RYLVSQGCIK PLCDLLEIAD NRIIEVTLDA LENILKMGEA DATA SEQUENCE DKEARGLNIN ENADFIEKAG GMEKIFNCQQ NENDKIYEKA YKIIETYFGE DATA SEQUENCE EED 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.775 175.800 -0.041 0.000 0.967 12 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 12 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 13 V N 6.509 125.702 119.914 -1.201 0.000 3.000 13 V HA 0.624 4.747 4.120 0.005 0.000 0.300 13 V C -2.469 172.921 176.094 -1.174 0.000 1.251 13 V CA -1.905 59.859 62.300 -0.893 0.000 0.972 13 V CB 2.833 34.394 31.823 -0.436 0.000 1.065 13 V HN 0.656 nan 8.190 nan 0.000 0.431 14 P HA 0.037 nan 4.420 nan 0.000 0.261 14 P C 0.687 177.699 177.300 -0.480 0.000 1.173 14 P CA 0.467 63.254 63.100 -0.522 0.000 0.760 14 P CB 0.555 31.979 31.700 -0.460 0.000 0.783 15 E N 2.629 122.696 120.200 -0.222 0.000 2.147 15 E HA -0.247 4.106 4.350 0.005 0.000 0.199 15 E C 1.607 178.167 176.600 -0.067 0.000 1.005 15 E CA 1.760 58.096 56.400 -0.105 0.000 0.810 15 E CB -0.685 29.033 29.700 0.030 0.000 0.736 15 E HN 0.717 nan 8.360 nan 0.000 0.460 16 Y N -0.211 120.062 120.300 -0.044 0.000 2.616 16 Y HA 0.115 4.668 4.550 0.005 0.000 0.296 16 Y C 1.582 177.461 175.900 -0.036 0.000 1.154 16 Y CA 0.255 58.340 58.100 -0.026 0.000 1.325 16 Y CB -0.048 38.407 38.460 -0.009 0.000 1.007 16 Y HN -0.204 nan 8.280 nan 0.000 0.542 17 R N 0.894 121.093 120.500 -0.501 0.000 2.427 17 R HA 0.270 4.613 4.340 0.005 0.000 0.262 17 R C -0.134 176.032 176.300 -0.222 0.000 0.943 17 R CA -0.173 55.704 56.100 -0.372 0.000 1.081 17 R CB 0.319 30.321 30.300 -0.498 0.000 1.166 17 R HN 0.281 nan 8.270 nan 0.000 0.534 18 R N 0.225 120.621 120.500 -0.173 0.000 2.486 18 R HA 0.262 4.605 4.340 0.005 0.000 0.286 18 R C 0.164 176.430 176.300 -0.057 0.000 0.999 18 R CA -0.385 55.643 56.100 -0.120 0.000 0.993 18 R CB 1.299 31.529 30.300 -0.117 0.000 1.084 18 R HN -0.135 nan 8.270 nan 0.000 0.487 32 L N 1.839 123.100 121.223 0.063 0.000 2.477 32 L HA 0.297 4.640 4.340 0.005 0.000 0.220 32 L C 0.852 177.729 176.870 0.011 0.000 1.106 32 L CA -0.056 54.849 54.840 0.109 0.000 0.851 32 L CB -0.054 42.087 42.059 0.137 0.000 0.994 32 L HN 0.281 nan 8.230 nan 0.000 0.462 33 R N 2.069 122.550 120.500 -0.032 0.000 2.484 33 R HA 0.104 4.447 4.340 0.005 0.000 0.293 33 R C -0.214 176.019 176.300 -0.113 0.000 1.023 33 R CA 0.382 56.425 56.100 -0.096 0.000 1.037 33 R CB 0.178 30.431 30.300 -0.078 0.000 0.951 33 R HN 0.201 nan 8.270 nan 0.000 0.418 34 R N 2.705 123.105 120.500 -0.168 0.000 2.310 34 R HA 0.227 4.570 4.340 0.005 0.000 0.324 34 R C 0.220 176.568 176.300 0.079 0.000 0.955 34 R CA -0.693 55.351 56.100 -0.093 0.000 0.830 34 R CB 1.964 32.152 30.300 -0.187 0.000 1.154 34 R HN 0.439 nan 8.270 nan 0.000 0.458 35 R N 1.939 122.489 120.500 0.083 0.000 2.641 35 R HA 0.108 4.451 4.340 0.005 0.000 0.269 35 R C -0.015 176.431 176.300 0.243 0.000 1.074 35 R CA -0.419 55.772 56.100 0.151 0.000 1.133 35 R CB 0.733 31.070 30.300 0.062 0.000 1.029 35 R HN 0.459 nan 8.270 nan 0.000 0.488 36 R N 2.700 123.374 120.500 0.291 0.000 2.504 36 R HA -0.130 4.213 4.340 0.005 0.000 0.291 36 R C -0.633 175.645 176.300 -0.037 0.000 0.974 36 R CA 0.297 56.432 56.100 0.059 0.000 1.077 36 R CB 0.149 30.468 30.300 0.032 0.000 0.926 36 R HN 0.685 nan 8.270 nan 0.000 0.407 37 D N 3.300 123.616 120.400 -0.140 0.000 3.053 37 D HA -0.176 4.467 4.640 0.005 0.000 0.201 37 D C -0.710 175.564 176.300 -0.043 0.000 1.266 37 D CA 1.331 55.271 54.000 -0.101 0.000 0.637 37 D CB -0.376 40.351 40.800 -0.122 0.000 0.939 37 D HN 0.457 nan 8.370 nan 0.000 0.393 38 T N 1.681 116.223 114.554 -0.019 0.000 3.400 38 T HA 0.231 4.584 4.350 0.005 0.000 0.364 38 T C 0.417 175.111 174.700 -0.009 0.000 1.636 38 T CA -0.250 61.846 62.100 -0.007 0.000 1.211 38 T CB 0.239 69.111 68.868 0.006 0.000 1.180 38 T HN 0.362 nan 8.240 nan 0.000 0.730 39 Q N 2.583 122.374 119.800 -0.015 0.000 3.674 39 Q HA -0.024 4.319 4.340 0.005 0.000 0.143 39 Q C -1.826 174.163 176.000 -0.019 0.000 0.906 39 Q CA -0.211 55.586 55.803 -0.011 0.000 1.336 39 Q CB -0.249 28.490 28.738 0.001 0.000 1.234 39 Q HN 0.562 nan 8.270 nan 0.000 0.643 40 Q N 1.930 121.717 119.800 -0.023 0.000 2.280 40 Q HA 0.666 5.009 4.340 0.005 0.000 0.259 40 Q C -1.870 174.113 176.000 -0.027 0.000 0.964 40 Q CA -0.489 55.299 55.803 -0.027 0.000 0.844 40 Q CB 2.644 31.361 28.738 -0.034 0.000 1.334 40 Q HN 0.301 nan 8.270 nan 0.000 0.423 41 V N 2.951 122.850 119.914 -0.025 0.000 2.752 41 V HA 0.428 4.551 4.120 0.005 0.000 0.302 41 V C -0.836 175.247 176.094 -0.019 0.000 1.133 41 V CA -0.824 61.461 62.300 -0.026 0.000 0.919 41 V CB 2.115 33.917 31.823 -0.034 0.000 1.026 41 V HN 0.663 nan 8.190 nan 0.000 0.429 42 E N 3.252 123.442 120.200 -0.016 0.000 2.249 42 E HA 0.608 4.961 4.350 0.005 0.000 0.263 42 E C 0.018 176.615 176.600 -0.005 0.000 0.950 42 E CA -0.599 55.795 56.400 -0.009 0.000 0.827 42 E CB 2.851 32.545 29.700 -0.010 0.000 1.220 42 E HN 0.519 nan 8.360 nan 0.000 0.411 43 L N -0.074 121.150 121.223 0.002 0.000 2.685 43 L HA 0.266 4.609 4.340 0.005 0.000 0.235 43 L C 1.137 178.010 176.870 0.006 0.000 1.070 43 L CA -0.065 54.777 54.840 0.004 0.000 0.888 43 L CB 0.327 42.391 42.059 0.009 0.000 1.203 43 L HN 0.129 nan 8.230 nan 0.000 0.499 44 R N 1.806 122.311 120.500 0.008 0.000 2.694 44 R HA 0.076 4.419 4.340 0.005 0.000 0.268 44 R C 0.276 176.579 176.300 0.006 0.000 1.061 44 R CA -0.040 56.067 56.100 0.010 0.000 1.133 44 R CB 0.626 30.936 30.300 0.015 0.000 1.020 44 R HN -0.060 nan 8.270 nan 0.000 0.475 45 K N 1.685 122.089 120.400 0.007 0.000 2.447 45 K HA 0.056 4.379 4.320 0.005 0.000 0.281 45 K C -0.609 175.993 176.600 0.003 0.000 1.031 45 K CA -0.112 56.178 56.287 0.004 0.000 1.019 45 K CB 0.670 33.174 32.500 0.007 0.000 0.918 45 K HN 0.637 nan 8.250 nan 0.000 0.476 46 A N 5.193 128.012 122.820 -0.001 0.000 2.524 46 A HA 0.078 4.401 4.320 0.005 0.000 0.250 46 A C -0.429 177.154 177.584 -0.000 0.000 1.078 46 A CA 0.171 52.206 52.037 -0.004 0.000 0.761 46 A CB 0.117 19.111 19.000 -0.010 0.000 1.012 46 A HN 0.773 nan 8.150 nan 0.000 0.500 47 K N 1.849 122.251 120.400 0.003 0.000 2.098 47 K HA 0.363 4.686 4.320 0.005 0.000 0.258 47 K C -0.333 176.271 176.600 0.006 0.000 0.973 47 K CA -0.579 55.713 56.287 0.008 0.000 0.898 47 K CB 1.424 33.933 32.500 0.015 0.000 1.057 47 K HN 0.671 nan 8.250 nan 0.000 0.447 48 R N 1.998 122.503 120.500 0.009 0.000 2.296 48 R HA 0.109 4.452 4.340 0.005 0.000 0.327 48 R C -0.780 175.532 176.300 0.020 0.000 1.137 48 R CA -0.046 56.056 56.100 0.003 0.000 1.020 48 R CB 0.197 30.499 30.300 0.003 0.000 1.110 48 R HN 0.500 nan 8.270 nan 0.000 0.499 49 D N 2.832 123.245 120.400 0.020 0.000 2.938 49 D HA 0.174 4.817 4.640 0.005 0.000 0.369 49 D C -0.629 175.689 176.300 0.030 0.000 1.301 49 D CA 0.054 54.103 54.000 0.083 0.000 0.805 49 D CB 0.835 41.711 40.800 0.126 0.000 1.161 49 D HN 0.464 nan 8.370 nan 0.000 0.474 50 E N 0.143 120.257 120.200 -0.143 0.000 2.400 50 E HA 0.469 4.822 4.350 0.005 0.000 0.285 50 E C -1.041 175.339 176.600 -0.367 0.000 1.005 50 E CA -0.734 55.339 56.400 -0.545 0.000 0.816 50 E CB 2.367 31.726 29.700 -0.568 0.000 1.220 50 E HN 0.155 nan 8.360 nan 0.000 0.426 51 A N 3.198 125.725 122.820 -0.489 0.000 2.565 51 A HA 0.137 4.460 4.320 0.005 0.000 0.237 51 A C 0.229 177.757 177.584 -0.094 0.000 1.053 51 A CA 0.160 52.080 52.037 -0.195 0.000 0.755 51 A CB -0.087 18.833 19.000 -0.134 0.000 0.980 51 A HN 0.560 nan 8.150 nan 0.000 0.506 52 L N 1.590 122.799 121.223 -0.023 0.000 2.529 52 L HA 0.034 4.377 4.340 0.005 0.000 0.287 52 L C 1.730 178.681 176.870 0.134 0.000 1.241 52 L CA 0.279 55.136 54.840 0.028 0.000 0.857 52 L CB 0.156 42.230 42.059 0.025 0.000 1.113 52 L HN 0.912 nan 8.230 nan 0.000 0.504 53 A N 3.740 126.641 122.820 0.135 0.000 1.874 53 A HA 0.024 4.347 4.320 0.005 0.000 0.214 53 A C 0.947 178.769 177.584 0.397 0.000 1.189 53 A CA 0.909 53.068 52.037 0.204 0.000 0.615 53 A CB 0.010 19.056 19.000 0.077 0.000 0.830 53 A HN 0.708 nan 8.150 nan 0.000 0.443 54 K N -0.030 120.555 120.400 0.308 0.000 2.123 54 K HA 0.605 4.928 4.320 0.005 0.000 0.259 54 K C -0.861 175.908 176.600 0.281 0.000 0.960 54 K CA -0.417 56.102 56.287 0.386 0.000 0.872 54 K CB 1.502 34.149 32.500 0.245 0.000 1.079 54 K HN 0.233 nan 8.250 nan 0.000 0.440 55 R N 1.601 122.279 120.500 0.297 0.000 2.621 55 R HA 0.309 4.652 4.340 0.005 0.000 0.284 55 R C -0.896 175.626 176.300 0.370 0.000 0.998 55 R CA -1.093 55.079 56.100 0.119 0.000 0.895 55 R CB 2.029 32.029 30.300 -0.500 0.000 1.195 55 R HN 0.350 nan 8.270 nan 0.000 0.450 56 R N 1.426 122.090 120.500 0.273 0.000 2.357 56 R HA 0.140 4.483 4.340 0.005 0.000 0.296 56 R C -0.539 175.675 176.300 -0.143 0.000 1.052 56 R CA -0.155 55.952 56.100 0.011 0.000 0.988 56 R CB 0.620 30.864 30.300 -0.093 0.000 1.025 56 R HN 0.619 nan 8.270 nan 0.000 0.469 57 N N 3.769 122.083 118.700 -0.644 0.000 2.420 57 N HA 0.199 4.942 4.740 0.005 0.000 0.249 57 N C -1.114 174.089 175.510 -0.511 0.000 1.033 57 N CA -0.326 52.115 53.050 -1.014 0.000 0.944 57 N CB 0.418 37.792 38.487 -1.854 0.000 1.113 57 N HN 0.241 nan 8.380 nan 0.000 0.502 88 E N 1.018 121.171 120.200 -0.078 0.000 2.435 88 E HA 0.040 4.393 4.350 0.005 0.000 0.195 88 E C 1.570 178.103 176.600 -0.113 0.000 1.029 88 E CA 0.510 56.856 56.400 -0.090 0.000 0.865 88 E CB 0.195 29.828 29.700 -0.112 0.000 0.833 88 E HN 0.258 nan 8.360 nan 0.000 0.510 89 L N 2.052 123.200 121.223 -0.125 0.000 2.034 89 L HA -0.208 4.135 4.340 0.005 0.000 0.217 89 L C -0.929 175.917 176.870 -0.040 0.000 1.077 89 L CA 2.302 57.068 54.840 -0.124 0.000 0.769 89 L CB -1.025 40.996 42.059 -0.064 0.000 0.890 89 L HN 0.033 nan 8.230 nan 0.000 0.435 90 P HA -0.202 nan 4.420 nan 0.000 0.215 90 P C 1.456 178.764 177.300 0.013 0.000 1.153 90 P CA 1.443 64.547 63.100 0.007 0.000 0.853 90 P CB 0.006 31.706 31.700 -0.001 0.000 0.788 91 Q N -1.026 118.769 119.800 -0.008 0.000 2.137 91 Q HA -0.025 4.318 4.340 0.005 0.000 0.198 91 Q C 2.033 178.041 176.000 0.014 0.000 0.960 91 Q CA 1.543 57.346 55.803 -0.001 0.000 0.847 91 Q CB -0.848 27.879 28.738 -0.018 0.000 0.915 91 Q HN 0.148 nan 8.270 nan 0.000 0.448 92 M N -0.740 118.844 119.600 -0.028 0.000 2.067 92 M HA -0.169 4.314 4.480 0.005 0.000 0.260 92 M C 2.033 178.478 176.300 0.240 0.000 1.069 92 M CA 2.056 57.346 55.300 -0.016 0.000 1.117 92 M CB -0.638 31.713 32.600 -0.415 0.000 1.334 92 M HN 0.144 nan 8.290 nan 0.000 0.407 93 T N 0.496 115.216 114.554 0.278 0.000 2.570 93 T HA -0.250 4.103 4.350 0.005 0.000 0.266 93 T C 1.783 176.578 174.700 0.158 0.000 1.071 93 T CA 1.759 64.044 62.100 0.308 0.000 1.172 93 T CB -0.532 68.452 68.868 0.194 0.000 0.864 93 T HN 0.477 nan 8.240 nan 0.000 0.421 94 Q N 0.457 120.317 119.800 0.101 0.000 2.181 94 Q HA -0.168 4.175 4.340 0.005 0.000 0.205 94 Q C 2.452 178.497 176.000 0.075 0.000 0.980 94 Q CA 1.235 57.078 55.803 0.065 0.000 0.862 94 Q CB -0.213 28.551 28.738 0.044 0.000 0.905 94 Q HN 0.600 nan 8.270 nan 0.000 0.429 95 Q N 0.487 120.345 119.800 0.096 0.000 2.230 95 Q HA -0.146 4.197 4.340 0.005 0.000 0.202 95 Q C 1.992 178.075 176.000 0.138 0.000 0.963 95 Q CA 0.569 56.431 55.803 0.098 0.000 0.866 95 Q CB 0.114 28.903 28.738 0.085 0.000 0.931 95 Q HN 0.311 nan 8.270 nan 0.000 0.452 96 L N 1.142 122.475 121.223 0.185 0.000 2.072 96 L HA -0.079 4.264 4.340 0.005 0.000 0.205 96 L C 1.341 178.284 176.870 0.122 0.000 1.079 96 L CA 1.574 56.531 54.840 0.195 0.000 0.752 96 L CB -0.351 41.789 42.059 0.135 0.000 0.906 96 L HN 0.183 nan 8.230 nan 0.000 0.436 97 N N -0.352 118.383 118.700 0.057 0.000 2.571 97 N HA -0.055 4.688 4.740 0.005 0.000 0.189 97 N C 0.727 176.268 175.510 0.052 0.000 1.154 97 N CA 0.471 53.532 53.050 0.019 0.000 0.907 97 N CB -0.332 38.154 38.487 -0.001 0.000 0.977 97 N HN 0.344 nan 8.380 nan 0.000 0.449 98 S N 1.339 117.088 115.700 0.082 0.000 2.568 98 S HA -0.029 4.444 4.470 0.005 0.000 0.282 98 S C 0.827 175.476 174.600 0.082 0.000 1.338 98 S CA -0.457 57.787 58.200 0.072 0.000 1.045 98 S CB 0.753 63.997 63.200 0.073 0.000 0.873 98 S HN 0.337 nan 8.310 nan 0.000 0.516 99 D N 1.450 121.884 120.400 0.057 0.000 2.349 99 D HA 0.064 4.707 4.640 0.005 0.000 0.215 99 D C 0.020 176.348 176.300 0.047 0.000 1.016 99 D CA 0.007 54.040 54.000 0.054 0.000 0.870 99 D CB -0.113 40.708 40.800 0.035 0.000 0.917 99 D HN 0.506 nan 8.370 nan 0.000 0.524 100 D N 0.754 121.179 120.400 0.042 0.000 2.313 100 D HA 0.074 4.717 4.640 0.005 0.000 0.239 100 D C 1.426 177.739 176.300 0.021 0.000 1.142 100 D CA -0.541 53.474 54.000 0.025 0.000 0.847 100 D CB 0.936 41.748 40.800 0.021 0.000 1.082 100 D HN 0.173 nan 8.370 nan 0.000 0.480 101 M N 2.208 121.806 119.600 -0.004 0.000 2.706 101 M HA -0.070 4.413 4.480 0.005 0.000 0.251 101 M C 1.289 177.558 176.300 -0.051 0.000 1.070 101 M CA 1.066 56.338 55.300 -0.048 0.000 1.073 101 M CB 0.056 32.613 32.600 -0.072 0.000 1.449 101 M HN 0.306 nan 8.290 nan 0.000 0.531 102 Q N 1.358 121.145 119.800 -0.020 0.000 2.062 102 Q HA -0.050 4.293 4.340 0.005 0.000 0.196 102 Q C 1.760 177.757 176.000 -0.004 0.000 0.967 102 Q CA 1.669 57.462 55.803 -0.017 0.000 0.832 102 Q CB -0.003 28.730 28.738 -0.007 0.000 0.899 102 Q HN 0.571 nan 8.270 nan 0.000 0.442 103 E N 0.045 120.254 120.200 0.015 0.000 2.285 103 E HA -0.102 4.251 4.350 0.005 0.000 0.194 103 E C 1.821 178.461 176.600 0.068 0.000 0.997 103 E CA 0.525 56.949 56.400 0.039 0.000 0.845 103 E CB 0.136 29.865 29.700 0.048 0.000 0.782 103 E HN 0.565 nan 8.360 nan 0.000 0.491 104 Q N 0.191 120.020 119.800 0.048 0.000 1.994 104 Q HA -0.102 4.241 4.340 0.005 0.000 0.198 104 Q C 2.268 178.259 176.000 -0.015 0.000 0.976 104 Q CA 0.853 56.696 55.803 0.067 0.000 0.828 104 Q CB -0.192 28.503 28.738 -0.072 0.000 0.894 104 Q HN 0.130 nan 8.270 nan 0.000 0.432 105 L N 0.785 121.950 121.223 -0.097 0.000 2.046 105 L HA -0.130 4.213 4.340 0.005 0.000 0.208 105 L C 2.168 179.032 176.870 -0.009 0.000 1.077 105 L CA 1.722 56.512 54.840 -0.085 0.000 0.747 105 L CB -0.593 41.413 42.059 -0.090 0.000 0.896 105 L HN 0.028 nan 8.230 nan 0.000 0.432 106 S N 0.037 115.740 115.700 0.005 0.000 2.353 106 S HA -0.222 4.251 4.470 0.005 0.000 0.222 106 S C 2.095 176.722 174.600 0.045 0.000 1.035 106 S CA 1.386 59.594 58.200 0.014 0.000 1.025 106 S CB -0.798 62.410 63.200 0.012 0.000 0.902 106 S HN 0.683 nan 8.310 nan 0.000 0.440 107 A N 1.283 124.163 122.820 0.100 0.000 1.877 107 A HA -0.112 4.211 4.320 0.005 0.000 0.216 107 A C 2.351 180.118 177.584 0.305 0.000 1.186 107 A CA 2.077 54.229 52.037 0.192 0.000 0.620 107 A CB -1.438 17.728 19.000 0.277 0.000 0.822 107 A HN 0.494 nan 8.150 nan 0.000 0.443 108 T N -0.191 114.517 114.554 0.257 0.000 2.759 108 T HA -0.128 4.225 4.350 0.005 0.000 0.269 108 T C 1.818 176.602 174.700 0.139 0.000 1.042 108 T CA 1.592 63.839 62.100 0.244 0.000 1.140 108 T CB -0.428 68.546 68.868 0.176 0.000 0.864 108 T HN 0.162 nan 8.240 nan 0.000 0.455 109 V N 1.322 121.270 119.914 0.056 0.000 2.515 109 V HA -0.141 3.982 4.120 0.005 0.000 0.250 109 V C 2.430 178.487 176.094 -0.062 0.000 1.058 109 V CA 1.445 63.728 62.300 -0.029 0.000 1.064 109 V CB -0.446 31.354 31.823 -0.038 0.000 0.675 109 V HN 0.488 nan 8.190 nan 0.000 0.461 110 K N -0.670 119.713 120.400 -0.028 0.000 2.031 110 K HA -0.074 4.249 4.320 0.005 0.000 0.205 110 K C 2.105 178.630 176.600 -0.126 0.000 1.049 110 K CA 1.412 57.634 56.287 -0.108 0.000 0.939 110 K CB -0.324 32.082 32.500 -0.156 0.000 0.717 110 K HN 0.364 nan 8.250 nan 0.000 0.438 111 F N 1.560 121.465 119.950 -0.075 0.000 2.202 111 F HA -0.175 4.354 4.527 0.005 0.000 0.301 111 F C 2.655 178.375 175.800 -0.134 0.000 1.082 111 F CA 1.086 59.041 58.000 -0.074 0.000 1.313 111 F CB -0.054 38.926 39.000 -0.033 0.000 1.024 111 F HN -0.002 nan 8.300 nan 0.000 0.495 112 R N 0.982 121.471 120.500 -0.019 0.000 2.090 112 R HA -0.126 4.217 4.340 0.005 0.000 0.228 112 R C 1.855 177.901 176.300 -0.423 0.000 1.110 112 R CA 1.523 57.453 56.100 -0.284 0.000 0.973 112 R CB -0.457 29.583 30.300 -0.433 0.000 0.869 112 R HN 0.363 nan 8.270 nan 0.000 0.440 113 Q N 0.631 120.241 119.800 -0.316 0.000 2.046 113 Q HA -0.120 4.223 4.340 0.005 0.000 0.200 113 Q C 2.257 178.146 176.000 -0.185 0.000 0.975 113 Q CA 1.965 57.602 55.803 -0.277 0.000 0.836 113 Q CB -0.358 28.262 28.738 -0.198 0.000 0.896 113 Q HN 0.524 nan 8.270 nan 0.000 0.428 114 I N -1.879 118.604 120.570 -0.144 0.000 2.493 114 I HA -0.166 4.007 4.170 0.005 0.000 0.254 114 I C 1.650 177.724 176.117 -0.073 0.000 1.160 114 I CA 1.237 62.478 61.300 -0.098 0.000 1.445 114 I CB -0.237 37.698 38.000 -0.108 0.000 1.086 114 I HN 0.080 nan 8.210 nan 0.000 0.433 115 L N 1.044 122.213 121.223 -0.091 0.000 2.627 115 L HA 0.126 4.469 4.340 0.005 0.000 0.233 115 L C 0.732 177.520 176.870 -0.136 0.000 1.144 115 L CA 0.075 54.869 54.840 -0.076 0.000 0.892 115 L CB -0.168 41.864 42.059 -0.046 0.000 1.039 115 L HN 0.161 nan 8.230 nan 0.000 0.442 116 S N 0.861 116.465 115.700 -0.160 0.000 3.315 116 S HA 0.313 4.786 4.470 0.005 0.000 0.195 116 S C -0.012 174.560 174.600 -0.047 0.000 1.394 116 S CA -0.352 57.734 58.200 -0.190 0.000 0.983 116 S CB -0.025 63.087 63.200 -0.146 0.000 1.370 116 S HN 0.282 nan 8.310 nan 0.000 0.491 117 R N 0.696 121.169 120.500 -0.044 0.000 2.725 117 R HA 0.370 4.713 4.340 0.005 0.000 0.277 117 R C 0.444 176.944 176.300 0.333 0.000 0.987 117 R CA -0.514 55.718 56.100 0.221 0.000 0.901 117 R CB 1.100 31.481 30.300 0.135 0.000 1.207 117 R HN 0.216 nan 8.270 nan 0.000 0.463 118 E N 0.895 121.445 120.200 0.584 0.000 2.099 118 E HA -0.006 4.347 4.350 0.005 0.000 0.191 118 E C -0.361 176.390 176.600 0.251 0.000 0.962 118 E CA 0.996 57.701 56.400 0.508 0.000 0.826 118 E CB 0.124 30.025 29.700 0.334 0.000 0.788 118 E HN 0.460 nan 8.360 nan 0.000 0.461 119 H N 1.876 121.033 119.070 0.145 0.000 2.562 119 H HA 0.214 4.773 4.556 0.005 0.000 0.314 119 H C -0.269 175.104 175.328 0.074 0.000 1.079 119 H CA 0.082 56.183 56.048 0.089 0.000 1.349 119 H CB 0.377 30.175 29.762 0.061 0.000 1.432 119 H HN 0.200 nan 8.280 nan 0.000 0.479 120 R N 2.290 122.834 120.500 0.074 0.000 2.711 120 R HA -0.157 4.186 4.340 0.005 0.000 0.253 120 R C -2.640 173.723 176.300 0.105 0.000 0.879 120 R CA -0.127 56.039 56.100 0.110 0.000 0.686 120 R CB -2.081 28.343 30.300 0.207 0.000 1.618 120 R HN 0.307 nan 8.270 nan 0.000 0.525 121 P HA 0.189 nan 4.420 nan 0.000 0.274 121 P C -2.082 175.244 177.300 0.043 0.000 1.237 121 P CA -1.638 61.494 63.100 0.053 0.000 0.793 121 P CB 0.581 32.300 31.700 0.032 0.000 0.977 122 P HA 0.173 nan 4.420 nan 0.000 0.254 122 P C 0.618 177.944 177.300 0.043 0.000 1.631 122 P CA 0.242 63.362 63.100 0.033 0.000 0.861 122 P CB -0.470 31.241 31.700 0.019 0.000 1.663 123 I N -0.013 120.582 120.570 0.041 0.000 2.058 123 I HA -0.270 3.903 4.170 0.005 0.000 0.235 123 I C 2.300 178.445 176.117 0.048 0.000 1.053 123 I CA 1.601 62.929 61.300 0.046 0.000 1.313 123 I CB -0.690 37.335 38.000 0.042 0.000 1.039 123 I HN 0.123 nan 8.210 nan 0.000 0.396 124 D N 0.880 121.305 120.400 0.041 0.000 2.170 124 D HA -0.220 4.423 4.640 0.005 0.000 0.193 124 D C 2.214 178.538 176.300 0.039 0.000 1.004 124 D CA 1.684 55.706 54.000 0.036 0.000 0.860 124 D CB -0.007 40.812 40.800 0.032 0.000 0.931 124 D HN 0.195 nan 8.370 nan 0.000 0.448 125 V N 0.111 120.051 119.914 0.043 0.000 2.427 125 V HA -0.178 3.945 4.120 0.005 0.000 0.248 125 V C 2.623 178.761 176.094 0.074 0.000 1.051 125 V CA 1.325 63.654 62.300 0.048 0.000 1.048 125 V CB -0.086 31.761 31.823 0.039 0.000 0.666 125 V HN 0.114 nan 8.190 nan 0.000 0.456 126 V N 0.244 120.217 119.914 0.097 0.000 2.407 126 V HA -0.240 3.883 4.120 0.005 0.000 0.248 126 V C 2.244 178.388 176.094 0.084 0.000 1.055 126 V CA 2.411 64.809 62.300 0.162 0.000 1.049 126 V CB -0.482 31.454 31.823 0.188 0.000 0.662 126 V HN 0.508 nan 8.190 nan 0.000 0.455 127 I N -0.407 120.191 120.570 0.047 0.000 2.142 127 I HA -0.229 3.944 4.170 0.005 0.000 0.240 127 I C 2.584 178.709 176.117 0.013 0.000 1.078 127 I CA 1.233 62.542 61.300 0.015 0.000 1.343 127 I CB -0.538 37.473 38.000 0.018 0.000 1.046 127 I HN 0.276 nan 8.210 nan 0.000 0.405 128 Q N 0.714 120.529 119.800 0.026 0.000 2.443 128 Q HA -0.135 4.208 4.340 0.005 0.000 0.213 128 Q C 2.158 178.173 176.000 0.025 0.000 0.982 128 Q CA 1.384 57.199 55.803 0.021 0.000 0.894 128 Q CB -0.451 28.301 28.738 0.024 0.000 0.947 128 Q HN 0.584 nan 8.270 nan 0.000 0.480 129 A N -0.144 122.701 122.820 0.042 0.000 2.206 129 A HA 0.256 4.579 4.320 0.005 0.000 0.211 129 A C 1.603 179.192 177.584 0.009 0.000 1.158 129 A CA 0.909 52.979 52.037 0.056 0.000 0.761 129 A CB -0.326 18.759 19.000 0.142 0.000 0.801 129 A HN 0.408 nan 8.150 nan 0.000 0.473 130 G N -0.936 107.853 108.800 -0.019 0.000 2.168 130 G HA2 -0.283 3.680 3.960 0.005 0.000 0.257 130 G HA3 -0.283 3.680 3.960 0.005 0.000 0.257 130 G C 0.947 175.788 174.900 -0.098 0.000 0.997 130 G CA 1.109 46.180 45.100 -0.049 0.000 0.708 130 G HN 1.603 nan 8.290 nan 0.000 0.520 131 V N -2.703 117.123 119.914 -0.147 0.000 3.649 131 V HA 0.295 4.418 4.120 0.005 0.000 0.275 131 V C 2.257 178.182 176.094 -0.282 0.000 1.281 131 V CA 1.134 63.275 62.300 -0.265 0.000 1.143 131 V CB 0.190 31.729 31.823 -0.472 0.000 0.892 131 V HN 0.228 nan 8.190 nan 0.000 0.441 132 V N 1.246 121.045 119.914 -0.191 0.000 2.282 132 V HA -0.145 3.978 4.120 0.005 0.000 0.249 132 V C 0.519 176.505 176.094 -0.180 0.000 1.057 132 V CA 3.075 65.278 62.300 -0.161 0.000 1.032 132 V CB -1.642 30.124 31.823 -0.095 0.000 0.645 132 V HN 0.527 nan 8.190 nan 0.000 0.447 133 P HA -0.152 nan 4.420 nan 0.000 0.217 133 P C 1.701 178.852 177.300 -0.248 0.000 1.150 133 P CA 1.222 64.218 63.100 -0.173 0.000 0.832 133 P CB -0.050 31.568 31.700 -0.136 0.000 0.787 134 R N 0.129 120.433 120.500 -0.327 0.000 2.073 134 R HA -0.071 4.272 4.340 0.005 0.000 0.234 134 R C 2.178 178.041 176.300 -0.729 0.000 1.134 134 R CA 1.530 57.306 56.100 -0.540 0.000 0.952 134 R CB -1.621 28.349 30.300 -0.549 0.000 0.850 134 R HN 0.116 nan 8.270 nan 0.000 0.433 135 L N -0.464 120.465 121.223 -0.490 0.000 2.012 135 L HA -0.202 4.141 4.340 0.005 0.000 0.210 135 L C 2.325 179.096 176.870 -0.165 0.000 1.073 135 L CA 1.413 56.080 54.840 -0.289 0.000 0.748 135 L CB -0.613 41.340 42.059 -0.175 0.000 0.891 135 L HN 0.062 nan 8.230 nan 0.000 0.431 136 V N -0.231 119.569 119.914 -0.190 0.000 2.343 136 V HA -0.298 3.825 4.120 0.005 0.000 0.247 136 V C 2.513 178.533 176.094 -0.124 0.000 1.051 136 V CA 1.960 64.160 62.300 -0.166 0.000 1.036 136 V CB -0.533 31.185 31.823 -0.175 0.000 0.654 136 V HN 0.512 nan 8.190 nan 0.000 0.451 137 E N -0.240 119.862 120.200 -0.165 0.000 2.160 137 E HA -0.232 4.121 4.350 0.005 0.000 0.195 137 E C 1.968 178.613 176.600 0.076 0.000 0.991 137 E CA 1.319 57.662 56.400 -0.095 0.000 0.810 137 E CB -0.078 29.519 29.700 -0.173 0.000 0.742 137 E HN 0.560 nan 8.360 nan 0.000 0.466 138 F N 0.002 119.922 119.950 -0.050 0.000 2.546 138 F HA -0.001 4.529 4.527 0.005 0.000 0.298 138 F C 1.945 177.734 175.800 -0.018 0.000 1.120 138 F CA 0.708 58.691 58.000 -0.029 0.000 1.456 138 F CB -0.275 38.712 39.000 -0.023 0.000 1.088 138 F HN 0.074 nan 8.300 nan 0.000 0.572 139 M N -1.166 118.518 119.600 0.139 0.000 2.495 139 M HA 0.060 4.543 4.480 0.005 0.000 0.237 139 M C 0.689 177.014 176.300 0.042 0.000 1.131 139 M CA 0.155 55.497 55.300 0.070 0.000 1.032 139 M CB 0.068 32.660 32.600 -0.012 0.000 1.513 139 M HN -0.243 nan 8.290 nan 0.000 0.488 140 R N 1.113 121.641 120.500 0.046 0.000 2.698 140 R HA -0.078 4.265 4.340 0.005 0.000 0.266 140 R C 1.129 177.450 176.300 0.034 0.000 1.026 140 R CA 0.136 56.253 56.100 0.029 0.000 1.102 140 R CB 0.347 30.665 30.300 0.030 0.000 0.978 140 R HN 0.242 nan 8.270 nan 0.000 0.436 141 E N 1.657 121.872 120.200 0.025 0.000 2.273 141 E HA -0.249 4.104 4.350 0.005 0.000 0.198 141 E C 0.466 177.079 176.600 0.022 0.000 1.002 141 E CA 1.711 58.127 56.400 0.025 0.000 0.828 141 E CB 0.065 29.776 29.700 0.017 0.000 0.747 141 E HN 0.562 nan 8.360 nan 0.000 0.491 142 N N 0.172 118.885 118.700 0.021 0.000 2.320 142 N HA -0.001 4.742 4.740 0.005 0.000 0.237 142 N C -0.454 175.067 175.510 0.017 0.000 1.129 142 N CA -0.125 52.935 53.050 0.017 0.000 0.854 142 N CB 0.474 38.970 38.487 0.015 0.000 1.083 142 N HN -0.045 nan 8.380 nan 0.000 0.504 143 Q N 0.429 120.241 119.800 0.021 0.000 2.215 143 Q HA 0.478 4.821 4.340 0.005 0.000 0.256 143 Q C -2.452 173.540 176.000 -0.014 0.000 0.972 143 Q CA -1.827 53.980 55.803 0.005 0.000 0.889 143 Q CB 0.984 29.739 28.738 0.029 0.000 1.281 143 Q HN 0.188 nan 8.270 nan 0.000 0.456 144 P HA -0.014 nan 4.420 nan 0.000 0.269 144 P C 0.487 177.771 177.300 -0.026 0.000 1.209 144 P CA 0.115 63.190 63.100 -0.042 0.000 0.776 144 P CB 0.684 32.340 31.700 -0.073 0.000 0.876 145 E N 2.062 122.258 120.200 -0.007 0.000 2.058 145 E HA -0.231 4.122 4.350 0.005 0.000 0.194 145 E C 1.464 178.073 176.600 0.015 0.000 0.997 145 E CA 1.283 57.690 56.400 0.011 0.000 0.801 145 E CB -0.161 29.548 29.700 0.016 0.000 0.746 145 E HN 0.275 nan 8.360 nan 0.000 0.450 146 M N 0.493 120.093 119.600 0.001 0.000 2.229 146 M HA -0.104 4.379 4.480 0.005 0.000 0.264 146 M C 2.257 178.554 176.300 -0.005 0.000 1.063 146 M CA 0.852 56.157 55.300 0.009 0.000 1.114 146 M CB -0.531 32.067 32.600 -0.003 0.000 1.387 146 M HN 0.264 nan 8.290 nan 0.000 0.420 147 L N 0.427 121.614 121.223 -0.059 0.000 2.056 147 L HA -0.183 4.160 4.340 0.005 0.000 0.207 147 L C 2.222 179.078 176.870 -0.023 0.000 1.078 147 L CA 1.744 56.507 54.840 -0.128 0.000 0.749 147 L CB -0.531 41.346 42.059 -0.304 0.000 0.901 147 L HN 0.342 nan 8.230 nan 0.000 0.433 148 Q N -1.050 118.761 119.800 0.018 0.000 2.050 148 Q HA -0.242 4.101 4.340 0.005 0.000 0.202 148 Q C 2.197 178.270 176.000 0.123 0.000 0.980 148 Q CA 1.745 57.599 55.803 0.084 0.000 0.840 148 Q CB -0.477 28.305 28.738 0.073 0.000 0.898 148 Q HN 0.429 nan 8.270 nan 0.000 0.424 149 L N 1.443 122.730 121.223 0.107 0.000 1.990 149 L HA -0.239 4.104 4.340 0.005 0.000 0.213 149 L C 2.110 179.108 176.870 0.212 0.000 1.072 149 L CA 1.930 56.857 54.840 0.144 0.000 0.755 149 L CB -0.474 41.658 42.059 0.122 0.000 0.889 149 L HN 0.129 nan 8.230 nan 0.000 0.432 150 E N -0.168 120.136 120.200 0.173 0.000 2.077 150 E HA -0.184 4.169 4.350 0.005 0.000 0.193 150 E C 2.204 178.919 176.600 0.191 0.000 0.989 150 E CA 1.368 57.870 56.400 0.170 0.000 0.800 150 E CB -0.627 29.120 29.700 0.079 0.000 0.746 150 E HN 0.634 nan 8.360 nan 0.000 0.452 151 A N 1.531 124.468 122.820 0.194 0.000 1.877 151 A HA -0.077 4.246 4.320 0.005 0.000 0.216 151 A C 2.436 180.159 177.584 0.232 0.000 1.186 151 A CA 2.158 54.323 52.037 0.214 0.000 0.620 151 A CB -0.631 18.528 19.000 0.265 0.000 0.822 151 A HN 0.269 nan 8.150 nan 0.000 0.443 152 A N -1.606 121.377 122.820 0.271 0.000 1.933 152 A HA -0.165 4.158 4.320 0.005 0.000 0.218 152 A C 2.013 179.779 177.584 0.302 0.000 1.175 152 A CA 1.535 53.789 52.037 0.362 0.000 0.628 152 A CB -0.766 18.431 19.000 0.327 0.000 0.814 152 A HN 0.828 nan 8.150 nan 0.000 0.444 153 W N 0.864 122.187 121.300 0.039 0.000 2.355 153 W HA -0.120 4.543 4.660 0.005 0.000 0.309 153 W C 2.455 178.935 176.519 -0.065 0.000 1.206 153 W CA 1.684 58.991 57.345 -0.063 0.000 1.284 153 W CB -0.828 28.587 29.460 -0.074 0.000 1.145 153 W HN 0.397 nan 8.180 nan 0.000 0.502 154 A N 0.586 123.560 122.820 0.257 0.000 1.877 154 A HA -0.194 4.128 4.320 0.005 0.000 0.216 154 A C 2.319 179.982 177.584 0.132 0.000 1.186 154 A CA 1.957 54.063 52.037 0.115 0.000 0.620 154 A CB -1.180 17.865 19.000 0.074 0.000 0.822 154 A HN 0.310 nan 8.150 nan 0.000 0.443 155 L N -0.750 120.579 121.223 0.176 0.000 2.083 155 L HA -0.171 4.172 4.340 0.005 0.000 0.209 155 L C 2.776 179.762 176.870 0.193 0.000 1.083 155 L CA 1.697 56.661 54.840 0.205 0.000 0.752 155 L CB -0.838 41.425 42.059 0.339 0.000 0.899 155 L HN 0.357 nan 8.230 nan 0.000 0.433 156 T N -0.402 114.241 114.554 0.149 0.000 2.720 156 T HA -0.149 4.204 4.350 0.005 0.000 0.268 156 T C 1.662 176.386 174.700 0.040 0.000 1.037 156 T CA 1.438 63.560 62.100 0.037 0.000 1.144 156 T CB -0.200 68.601 68.868 -0.111 0.000 0.864 156 T HN 0.337 nan 8.240 nan 0.000 0.444 157 N N 0.752 119.477 118.700 0.042 0.000 2.409 157 N HA 0.131 4.874 4.740 0.005 0.000 0.179 157 N C 1.818 177.350 175.510 0.037 0.000 1.032 157 N CA 0.548 53.601 53.050 0.005 0.000 0.898 157 N CB -0.139 38.332 38.487 -0.027 0.000 0.971 157 N HN 0.410 nan 8.380 nan 0.000 0.441 158 I N 1.005 121.613 120.570 0.063 0.000 2.233 158 I HA -0.130 4.043 4.170 0.005 0.000 0.243 158 I C 2.063 178.228 176.117 0.079 0.000 1.093 158 I CA 0.720 62.058 61.300 0.064 0.000 1.380 158 I CB -0.214 37.824 38.000 0.063 0.000 1.067 158 I HN 0.006 nan 8.210 nan 0.000 0.413 159 A N -0.464 122.416 122.820 0.100 0.000 2.239 159 A HA -0.124 4.199 4.320 0.005 0.000 0.209 159 A C 2.311 179.973 177.584 0.130 0.000 1.171 159 A CA 1.386 53.492 52.037 0.114 0.000 0.768 159 A CB -0.498 18.577 19.000 0.124 0.000 0.790 159 A HN 0.379 nan 8.150 nan 0.000 0.478 160 S N -0.770 115.001 115.700 0.118 0.000 2.489 160 S HA 0.201 4.674 4.470 0.005 0.000 0.228 160 S C 1.298 175.965 174.600 0.112 0.000 0.995 160 S CA 0.937 59.218 58.200 0.134 0.000 0.934 160 S CB -0.323 62.931 63.200 0.090 0.000 0.771 160 S HN 0.667 nan 8.310 nan 0.000 0.522 161 G N 0.767 109.621 108.800 0.090 0.000 2.829 161 G HA2 0.394 4.357 3.960 0.005 0.000 0.173 161 G HA3 0.394 4.357 3.960 0.005 0.000 0.173 161 G C 0.127 175.075 174.900 0.079 0.000 1.476 161 G CA 0.173 45.317 45.100 0.074 0.000 1.072 161 G HN 0.521 nan 8.290 nan 0.000 0.577 162 T N -1.765 112.827 114.554 0.064 0.000 2.795 162 T HA 0.154 4.507 4.350 0.005 0.000 0.314 162 T C 1.481 176.230 174.700 0.083 0.000 1.069 162 T CA 0.528 62.664 62.100 0.060 0.000 1.071 162 T CB 0.925 69.820 68.868 0.045 0.000 0.988 162 T HN 0.201 nan 8.240 nan 0.000 0.543 163 S N 0.989 116.733 115.700 0.074 0.000 2.419 163 S HA -0.055 4.418 4.470 0.005 0.000 0.233 163 S C 2.453 177.126 174.600 0.122 0.000 1.016 163 S CA 0.885 59.147 58.200 0.103 0.000 0.974 163 S CB -0.926 62.291 63.200 0.028 0.000 0.786 163 S HN 0.873 nan 8.310 nan 0.000 0.492 164 A N 1.412 124.278 122.820 0.077 0.000 1.902 164 A HA -0.184 4.139 4.320 0.005 0.000 0.217 164 A C 2.096 179.726 177.584 0.076 0.000 1.181 164 A CA 1.409 53.487 52.037 0.068 0.000 0.623 164 A CB -0.550 18.476 19.000 0.043 0.000 0.818 164 A HN 0.559 nan 8.150 nan 0.000 0.443 165 Q N -1.107 118.738 119.800 0.075 0.000 2.123 165 Q HA -0.085 4.258 4.340 0.005 0.000 0.199 165 Q C 2.080 178.130 176.000 0.084 0.000 0.966 165 Q CA 1.699 57.543 55.803 0.069 0.000 0.845 165 Q CB -0.320 28.456 28.738 0.064 0.000 0.907 165 Q HN 0.629 nan 8.270 nan 0.000 0.439 166 T N 1.132 115.758 114.554 0.121 0.000 2.867 166 T HA -0.141 4.212 4.350 0.005 0.000 0.268 166 T C 1.654 176.405 174.700 0.084 0.000 1.057 166 T CA 1.161 63.338 62.100 0.129 0.000 1.136 166 T CB -0.062 68.944 68.868 0.231 0.000 0.874 166 T HN 0.221 nan 8.240 nan 0.000 0.466 167 K N 0.899 121.399 120.400 0.167 0.000 2.057 167 K HA -0.098 4.225 4.320 0.005 0.000 0.207 167 K C 2.182 178.803 176.600 0.034 0.000 1.049 167 K CA 1.056 57.433 56.287 0.150 0.000 0.931 167 K CB -0.363 32.245 32.500 0.180 0.000 0.714 167 K HN 0.112 nan 8.250 nan 0.000 0.440 168 V N 0.891 120.827 119.914 0.036 0.000 2.252 168 V HA -0.304 3.819 4.120 0.005 0.000 0.249 168 V C 2.363 178.451 176.094 -0.010 0.000 1.056 168 V CA 1.996 64.301 62.300 0.009 0.000 1.022 168 V CB -0.398 31.434 31.823 0.014 0.000 0.641 168 V HN 0.198 nan 8.190 nan 0.000 0.445 169 V N -0.572 119.343 119.914 0.003 0.000 2.295 169 V HA -0.228 3.895 4.120 0.005 0.000 0.246 169 V C 2.385 178.465 176.094 -0.023 0.000 1.049 169 V CA 1.965 64.270 62.300 0.008 0.000 1.024 169 V CB -0.572 31.297 31.823 0.076 0.000 0.648 169 V HN 0.402 nan 8.190 nan 0.000 0.447 170 V N 0.158 120.028 119.914 -0.073 0.000 2.295 170 V HA -0.258 3.865 4.120 0.005 0.000 0.246 170 V C 2.223 178.260 176.094 -0.095 0.000 1.049 170 V CA 2.214 64.441 62.300 -0.121 0.000 1.024 170 V CB -0.677 30.896 31.823 -0.416 0.000 0.648 170 V HN 0.569 nan 8.190 nan 0.000 0.447 171 D N 0.208 120.556 120.400 -0.086 0.000 2.310 171 D HA -0.040 4.603 4.640 0.005 0.000 0.212 171 D C 1.906 178.173 176.300 -0.055 0.000 0.965 171 D CA 1.256 55.214 54.000 -0.070 0.000 0.879 171 D CB 0.024 40.797 40.800 -0.044 0.000 0.921 171 D HN 0.477 nan 8.370 nan 0.000 0.510 172 A N 0.614 123.401 122.820 -0.055 0.000 2.238 172 A HA -0.048 4.275 4.320 0.005 0.000 0.208 172 A C 0.298 177.840 177.584 -0.070 0.000 1.177 172 A CA 0.185 52.183 52.037 -0.065 0.000 0.804 172 A CB 0.079 19.034 19.000 -0.075 0.000 0.823 172 A HN 0.057 nan 8.150 nan 0.000 0.482 173 D N -2.212 118.161 120.400 -0.046 0.000 2.907 173 D HA -0.223 4.420 4.640 0.005 0.000 0.226 173 D C 0.992 177.241 176.300 -0.084 0.000 1.141 173 D CA 0.814 54.800 54.000 -0.024 0.000 0.779 173 D CB -1.453 39.330 40.800 -0.028 0.000 1.095 173 D HN 0.612 nan 8.370 nan 0.000 0.430 174 A N -0.184 122.554 122.820 -0.136 0.000 1.929 174 A HA 0.003 4.326 4.320 0.005 0.000 0.216 174 A C 2.408 179.735 177.584 -0.427 0.000 1.176 174 A CA 1.312 53.126 52.037 -0.373 0.000 0.628 174 A CB -0.140 18.601 19.000 -0.431 0.000 0.816 174 A HN 0.231 nan 8.150 nan 0.000 0.444 175 V N 1.480 121.352 119.914 -0.070 0.000 2.252 175 V HA -0.201 3.922 4.120 0.005 0.000 0.249 175 V C 0.004 176.095 176.094 -0.006 0.000 1.056 175 V CA 2.606 64.951 62.300 0.075 0.000 1.022 175 V CB -1.658 30.185 31.823 0.033 0.000 0.641 175 V HN 0.481 nan 8.190 nan 0.000 0.445 176 P HA -0.165 nan 4.420 nan 0.000 0.219 176 P C 1.822 179.113 177.300 -0.016 0.000 1.146 176 P CA 1.591 64.674 63.100 -0.028 0.000 0.808 176 P CB -0.019 31.672 31.700 -0.015 0.000 0.779 177 L N -2.069 119.100 121.223 -0.090 0.000 2.044 177 L HA -0.070 4.273 4.340 0.005 0.000 0.205 177 L C 2.865 179.734 176.870 -0.002 0.000 1.075 177 L CA 1.232 56.016 54.840 -0.093 0.000 0.747 177 L CB -1.063 40.872 42.059 -0.207 0.000 0.903 177 L HN -0.134 nan 8.230 nan 0.000 0.435 178 F N 0.595 120.555 119.950 0.017 0.000 2.063 178 F HA -0.332 4.198 4.527 0.005 0.000 0.298 178 F C 2.533 178.335 175.800 0.004 0.000 1.109 178 F CA 1.278 59.285 58.000 0.012 0.000 1.212 178 F CB -0.352 38.648 39.000 0.001 0.000 0.973 178 F HN -0.023 nan 8.300 nan 0.000 0.480 179 I N 0.346 121.035 120.570 0.198 0.000 2.151 179 I HA -0.370 3.803 4.170 0.005 0.000 0.243 179 I C 2.674 178.882 176.117 0.150 0.000 1.080 179 I CA 1.975 63.339 61.300 0.106 0.000 1.339 179 I CB -0.763 37.281 38.000 0.074 0.000 1.039 179 I HN 0.327 nan 8.210 nan 0.000 0.409 180 Q N 1.315 121.220 119.800 0.175 0.000 2.119 180 Q HA -0.175 4.168 4.340 0.005 0.000 0.201 180 Q C 2.198 178.315 176.000 0.194 0.000 0.972 180 Q CA 1.449 57.391 55.803 0.231 0.000 0.847 180 Q CB -0.514 28.297 28.738 0.122 0.000 0.903 180 Q HN 0.508 nan 8.270 nan 0.000 0.433 181 L N 0.617 121.925 121.223 0.141 0.000 2.265 181 L HA -0.132 4.211 4.340 0.005 0.000 0.215 181 L C 2.318 179.241 176.870 0.088 0.000 1.117 181 L CA 0.697 55.609 54.840 0.121 0.000 0.782 181 L CB -0.366 41.780 42.059 0.145 0.000 0.914 181 L HN 0.345 nan 8.230 nan 0.000 0.441 182 L N -2.067 119.187 121.223 0.051 0.000 2.217 182 L HA -0.188 4.155 4.340 0.005 0.000 0.211 182 L C 2.261 179.083 176.870 -0.081 0.000 1.107 182 L CA 1.217 56.020 54.840 -0.062 0.000 0.783 182 L CB -0.473 41.486 42.059 -0.168 0.000 0.919 182 L HN 0.215 nan 8.230 nan 0.000 0.442 183 Y N -0.021 120.289 120.300 0.016 0.000 2.262 183 Y HA -0.154 4.400 4.550 0.005 0.000 0.295 183 Y C 3.031 178.938 175.900 0.011 0.000 1.121 183 Y CA 1.567 59.674 58.100 0.011 0.000 1.144 183 Y CB -0.054 38.412 38.460 0.010 0.000 1.043 183 Y HN 0.206 nan 8.280 nan 0.000 0.528 184 T N -2.581 112.088 114.554 0.191 0.000 3.039 184 T HA 0.228 4.581 4.350 0.005 0.000 0.250 184 T C 1.338 176.082 174.700 0.074 0.000 1.052 184 T CA 0.358 62.523 62.100 0.109 0.000 1.125 184 T CB -0.726 68.194 68.868 0.087 0.000 0.908 184 T HN 0.165 nan 8.240 nan 0.000 0.473 185 G N 2.019 110.862 108.800 0.071 0.000 2.690 185 G HA2 0.392 4.355 3.960 0.005 0.000 0.239 185 G HA3 0.392 4.355 3.960 0.005 0.000 0.239 185 G C 0.344 175.266 174.900 0.036 0.000 1.233 185 G CA 0.029 45.161 45.100 0.053 0.000 0.847 185 G HN 0.720 nan 8.290 nan 0.000 0.588 186 S N -0.725 114.993 115.700 0.031 0.000 2.598 186 S HA 0.245 4.718 4.470 0.005 0.000 0.267 186 S C 1.630 176.236 174.600 0.011 0.000 1.189 186 S CA -0.020 58.192 58.200 0.021 0.000 1.010 186 S CB 0.778 63.991 63.200 0.022 0.000 1.084 186 S HN 0.406 nan 8.310 nan 0.000 0.541 187 V N 1.590 121.507 119.914 0.005 0.000 2.244 187 V HA -0.141 3.982 4.120 0.005 0.000 0.244 187 V C 2.711 178.802 176.094 -0.006 0.000 1.042 187 V CA 2.179 64.474 62.300 -0.007 0.000 1.006 187 V CB -1.413 30.406 31.823 -0.007 0.000 0.641 187 V HN 0.851 nan 8.190 nan 0.000 0.446 188 E N 0.091 120.294 120.200 0.005 0.000 2.209 188 E HA -0.165 4.188 4.350 0.005 0.000 0.196 188 E C 2.177 178.784 176.600 0.012 0.000 0.993 188 E CA 1.413 57.817 56.400 0.006 0.000 0.819 188 E CB -0.208 29.506 29.700 0.023 0.000 0.745 188 E HN 0.504 nan 8.360 nan 0.000 0.477 189 V N 1.385 121.314 119.914 0.026 0.000 2.346 189 V HA -0.196 3.927 4.120 0.005 0.000 0.244 189 V C 2.038 178.153 176.094 0.035 0.000 1.037 189 V CA 1.517 63.844 62.300 0.045 0.000 1.029 189 V CB -0.321 31.535 31.823 0.054 0.000 0.663 189 V HN 0.142 nan 8.190 nan 0.000 0.454 190 K N 0.145 120.552 120.400 0.013 0.000 2.211 190 K HA -0.202 4.121 4.320 0.005 0.000 0.204 190 K C 2.045 178.631 176.600 -0.024 0.000 1.047 190 K CA 1.583 57.863 56.287 -0.011 0.000 0.935 190 K CB -0.151 32.325 32.500 -0.041 0.000 0.728 190 K HN 0.603 nan 8.250 nan 0.000 0.452 191 E N 0.424 120.614 120.200 -0.018 0.000 2.107 191 E HA -0.159 4.194 4.350 0.005 0.000 0.191 191 E C 2.117 178.737 176.600 0.035 0.000 0.982 191 E CA 0.735 57.134 56.400 -0.002 0.000 0.809 191 E CB 0.114 29.807 29.700 -0.011 0.000 0.756 191 E HN 0.264 nan 8.360 nan 0.000 0.459 192 Q N 0.418 120.211 119.800 -0.012 0.000 2.049 192 Q HA -0.041 4.302 4.340 0.005 0.000 0.198 192 Q C 2.281 178.264 176.000 -0.028 0.000 0.971 192 Q CA 1.305 57.081 55.803 -0.045 0.000 0.833 192 Q CB -0.445 28.282 28.738 -0.019 0.000 0.896 192 Q HN 0.241 nan 8.270 nan 0.000 0.434 193 A N 1.029 123.848 122.820 -0.002 0.000 1.902 193 A HA -0.169 4.154 4.320 0.005 0.000 0.217 193 A C 2.121 179.599 177.584 -0.178 0.000 1.181 193 A CA 1.397 53.396 52.037 -0.062 0.000 0.623 193 A CB -0.594 18.476 19.000 0.116 0.000 0.818 193 A HN 0.303 nan 8.150 nan 0.000 0.443 194 I N -1.591 118.937 120.570 -0.070 0.000 2.315 194 I HA -0.157 4.016 4.170 0.005 0.000 0.248 194 I C 2.135 178.241 176.117 -0.018 0.000 1.117 194 I CA 0.774 62.027 61.300 -0.078 0.000 1.404 194 I CB -0.374 37.575 38.000 -0.084 0.000 1.071 194 I HN 0.625 nan 8.210 nan 0.000 0.419 195 W N 1.413 122.648 121.300 -0.108 0.000 2.358 195 W HA -0.177 4.486 4.660 0.005 0.000 0.303 195 W C 2.399 178.881 176.519 -0.062 0.000 1.208 195 W CA 2.190 59.557 57.345 0.037 0.000 1.274 195 W CB -0.830 28.607 29.460 -0.038 0.000 1.138 195 W HN 0.278 nan 8.180 nan 0.000 0.515 196 A N 0.700 123.516 122.820 -0.006 0.000 1.883 196 A HA -0.215 4.108 4.320 0.005 0.000 0.217 196 A C 2.210 179.606 177.584 -0.312 0.000 1.186 196 A CA 1.910 53.744 52.037 -0.339 0.000 0.624 196 A CB -1.261 16.973 19.000 -1.276 0.000 0.822 196 A HN 0.286 nan 8.150 nan 0.000 0.444 197 L N -0.540 120.459 121.223 -0.373 0.000 2.349 197 L HA -0.140 4.203 4.340 0.005 0.000 0.220 197 L C 2.618 179.355 176.870 -0.221 0.000 1.130 197 L CA 0.709 55.413 54.840 -0.227 0.000 0.791 197 L CB -0.549 41.404 42.059 -0.177 0.000 0.918 197 L HN 0.537 nan 8.230 nan 0.000 0.444 198 G N -0.473 108.157 108.800 -0.283 0.000 2.395 198 G HA2 -0.206 3.757 3.960 0.005 0.000 0.214 198 G HA3 -0.206 3.757 3.960 0.005 0.000 0.214 198 G C 1.403 176.064 174.900 -0.397 0.000 1.177 198 G CA 0.242 44.937 45.100 -0.675 0.000 0.794 198 G HN 0.273 nan 8.290 nan 0.000 0.532 199 N N 0.583 119.292 118.700 0.015 0.000 2.120 199 N HA -0.107 4.636 4.740 0.005 0.000 0.188 199 N C 2.382 177.947 175.510 0.093 0.000 1.024 199 N CA 1.142 54.295 53.050 0.172 0.000 0.852 199 N CB -0.502 38.144 38.487 0.265 0.000 1.003 199 N HN 0.171 nan 8.380 nan 0.000 0.424 200 V N 1.878 121.819 119.914 0.045 0.000 2.220 200 V HA -0.262 3.861 4.120 0.005 0.000 0.246 200 V C 2.516 178.676 176.094 0.110 0.000 1.049 200 V CA 2.065 64.404 62.300 0.066 0.000 1.003 200 V CB -1.176 30.655 31.823 0.013 0.000 0.634 200 V HN 0.310 nan 8.190 nan 0.000 0.444 201 A N 0.553 123.374 122.820 0.002 0.000 1.903 201 A HA -0.204 4.119 4.320 0.005 0.000 0.219 201 A C 2.303 179.871 177.584 -0.027 0.000 1.191 201 A CA 2.237 54.260 52.037 -0.023 0.000 0.638 201 A CB -1.386 17.530 19.000 -0.140 0.000 0.823 201 A HN 0.639 nan 8.150 nan 0.000 0.451 202 G N -1.132 107.624 108.800 -0.073 0.000 2.708 202 G HA2 -0.095 3.868 3.960 0.005 0.000 0.210 202 G HA3 -0.095 3.868 3.960 0.005 0.000 0.210 202 G C 1.039 175.961 174.900 0.037 0.000 1.141 202 G CA 1.201 46.279 45.100 -0.037 0.000 0.788 202 G HN 0.605 nan 8.290 nan 0.000 0.531 203 D N 0.080 120.539 120.400 0.098 0.000 2.120 203 D HA 0.027 4.670 4.640 0.005 0.000 0.202 203 D C 1.383 177.685 176.300 0.003 0.000 0.972 203 D CA 1.406 55.473 54.000 0.112 0.000 0.837 203 D CB 0.245 41.223 40.800 0.296 0.000 0.989 203 D HN 0.369 nan 8.370 nan 0.000 0.469 204 S N -3.354 112.332 115.700 -0.023 0.000 2.627 204 S HA 0.189 4.662 4.470 0.005 0.000 0.268 204 S C 0.809 175.371 174.600 -0.063 0.000 1.130 204 S CA -0.098 58.043 58.200 -0.099 0.000 0.819 204 S CB 0.570 63.635 63.200 -0.226 0.000 1.100 204 S HN 0.089 nan 8.310 nan 0.000 0.465 205 T N -1.428 113.083 114.554 -0.072 0.000 2.881 205 T HA -0.065 4.288 4.350 0.005 0.000 0.270 205 T C 0.811 175.507 174.700 -0.007 0.000 1.068 205 T CA 2.043 64.119 62.100 -0.040 0.000 1.131 205 T CB -0.943 67.897 68.868 -0.046 0.000 0.871 205 T HN 0.585 nan 8.240 nan 0.000 0.479 206 D N 0.310 120.681 120.400 -0.047 0.000 2.103 206 D HA 0.014 4.657 4.640 0.005 0.000 0.199 206 D C 1.790 178.198 176.300 0.179 0.000 0.978 206 D CA 1.206 55.206 54.000 -0.001 0.000 0.829 206 D CB -0.425 40.303 40.800 -0.120 0.000 0.981 206 D HN 0.576 nan 8.370 nan 0.000 0.464 207 Y N 0.380 120.717 120.300 0.061 0.000 2.293 207 Y HA -0.084 4.469 4.550 0.005 0.000 0.291 207 Y C 2.596 178.556 175.900 0.099 0.000 1.137 207 Y CA 0.240 58.412 58.100 0.120 0.000 1.202 207 Y CB 0.099 38.611 38.460 0.088 0.000 0.990 207 Y HN -0.114 nan 8.280 nan 0.000 0.537 208 R N 0.921 121.534 120.500 0.188 0.000 2.083 208 R HA -0.191 4.152 4.340 0.005 0.000 0.237 208 R C 1.429 177.773 176.300 0.074 0.000 1.137 208 R CA 2.178 58.323 56.100 0.075 0.000 0.951 208 R CB -0.257 30.050 30.300 0.012 0.000 0.851 208 R HN 0.284 nan 8.270 nan 0.000 0.434 209 D N -0.430 120.030 120.400 0.100 0.000 2.117 209 D HA -0.187 4.456 4.640 0.005 0.000 0.198 209 D C 1.663 178.046 176.300 0.139 0.000 0.982 209 D CA 1.056 55.113 54.000 0.095 0.000 0.828 209 D CB -0.491 40.363 40.800 0.089 0.000 0.967 209 D HN 0.284 nan 8.370 nan 0.000 0.464 210 Y N 2.072 122.416 120.300 0.074 0.000 2.128 210 Y HA -0.228 4.325 4.550 0.005 0.000 0.284 210 Y C 2.180 178.105 175.900 0.042 0.000 1.154 210 Y CA 0.967 59.107 58.100 0.067 0.000 1.149 210 Y CB -0.612 37.909 38.460 0.103 0.000 0.976 210 Y HN -0.213 nan 8.280 nan 0.000 0.505 211 V N 0.775 120.615 119.914 -0.123 0.000 2.392 211 V HA -0.341 3.782 4.120 0.005 0.000 0.249 211 V C 2.554 178.551 176.094 -0.161 0.000 1.059 211 V CA 2.144 64.308 62.300 -0.228 0.000 1.051 211 V CB -0.808 30.958 31.823 -0.095 0.000 0.658 211 V HN 0.470 nan 8.190 nan 0.000 0.455 212 L N -0.933 120.244 121.223 -0.077 0.000 2.156 212 L HA -0.175 4.168 4.340 0.005 0.000 0.208 212 L C 2.564 179.405 176.870 -0.050 0.000 1.095 212 L CA 1.282 56.089 54.840 -0.054 0.000 0.770 212 L CB -0.534 41.510 42.059 -0.024 0.000 0.914 212 L HN 0.329 nan 8.230 nan 0.000 0.439 213 Q N -0.900 118.875 119.800 -0.041 0.000 2.224 213 Q HA -0.155 4.188 4.340 0.005 0.000 0.203 213 Q C 2.017 177.984 176.000 -0.055 0.000 0.970 213 Q CA 1.161 56.956 55.803 -0.013 0.000 0.865 213 Q CB -0.085 28.692 28.738 0.065 0.000 0.922 213 Q HN 0.531 nan 8.270 nan 0.000 0.445 214 C N 1.206 120.414 119.300 -0.154 0.000 2.578 214 C HA 0.129 4.592 4.460 0.005 0.000 0.285 214 C C 0.228 175.180 174.990 -0.064 0.000 1.297 214 C CA -0.412 58.518 59.018 -0.148 0.000 1.690 214 C CB -1.365 26.196 27.740 -0.299 0.000 1.773 214 C HN 0.543 nan 8.230 nan 0.000 0.594 215 N N -0.142 118.533 118.700 -0.043 0.000 2.747 215 N HA -0.203 4.540 4.740 0.005 0.000 0.249 215 N C 0.892 176.401 175.510 -0.001 0.000 1.107 215 N CA 0.903 53.950 53.050 -0.005 0.000 0.707 215 N CB -1.149 37.357 38.487 0.032 0.000 1.054 215 N HN 0.661 nan 8.380 nan 0.000 0.555 216 A N -0.095 122.699 122.820 -0.042 0.000 2.019 216 A HA -0.105 4.218 4.320 0.005 0.000 0.219 216 A C 2.278 179.823 177.584 -0.065 0.000 1.164 216 A CA 1.682 53.686 52.037 -0.056 0.000 0.644 216 A CB -0.171 18.784 19.000 -0.075 0.000 0.805 216 A HN 0.310 nan 8.150 nan 0.000 0.449 217 M N 0.260 119.830 119.600 -0.051 0.000 2.080 217 M HA -0.182 4.301 4.480 0.005 0.000 0.260 217 M C 1.867 178.139 176.300 -0.046 0.000 1.068 217 M CA 2.355 57.626 55.300 -0.048 0.000 1.109 217 M CB -0.645 31.923 32.600 -0.052 0.000 1.342 217 M HN 0.607 nan 8.290 nan 0.000 0.405 218 E N -0.326 119.856 120.200 -0.029 0.000 2.038 218 E HA -0.192 4.161 4.350 0.005 0.000 0.195 218 E C -0.855 175.674 176.600 -0.118 0.000 1.000 218 E CA 1.873 58.264 56.400 -0.016 0.000 0.803 218 E CB -0.931 28.818 29.700 0.082 0.000 0.750 218 E HN 0.407 nan 8.360 nan 0.000 0.448 219 P HA -0.119 nan 4.420 nan 0.000 0.217 219 P C 1.551 178.680 177.300 -0.284 0.000 1.151 219 P CA 1.155 63.886 63.100 -0.616 0.000 0.828 219 P CB -0.101 30.936 31.700 -1.105 0.000 0.788 220 I N -0.195 120.279 120.570 -0.160 0.000 2.163 220 I HA -0.227 3.946 4.170 0.005 0.000 0.243 220 I C 2.552 178.730 176.117 0.102 0.000 1.085 220 I CA 1.335 62.606 61.300 -0.048 0.000 1.347 220 I CB -0.680 37.319 38.000 -0.002 0.000 1.044 220 I HN -0.156 nan 8.210 nan 0.000 0.408 221 L N 0.360 121.644 121.223 0.102 0.000 2.353 221 L HA -0.118 4.225 4.340 0.005 0.000 0.220 221 L C 2.429 179.419 176.870 0.199 0.000 1.133 221 L CA 1.092 56.044 54.840 0.187 0.000 0.798 221 L CB -0.886 41.198 42.059 0.042 0.000 0.922 221 L HN 0.336 nan 8.230 nan 0.000 0.445 222 G N -0.427 108.407 108.800 0.058 0.000 2.623 222 G HA2 -0.054 3.909 3.960 0.005 0.000 0.214 222 G HA3 -0.054 3.909 3.960 0.005 0.000 0.214 222 G C 1.555 176.454 174.900 -0.003 0.000 1.138 222 G CA -0.077 45.037 45.100 0.024 0.000 0.794 222 G HN 0.241 nan 8.290 nan 0.000 0.535 223 L N -0.432 120.743 121.223 -0.080 0.000 2.291 223 L HA 0.128 4.471 4.340 0.005 0.000 0.214 223 L C 1.437 178.119 176.870 -0.314 0.000 1.120 223 L CA 0.291 54.980 54.840 -0.250 0.000 0.799 223 L CB -0.244 41.551 42.059 -0.439 0.000 0.925 223 L HN 0.120 nan 8.230 nan 0.000 0.446 224 F N 0.137 120.069 119.950 -0.030 0.000 2.716 224 F HA -0.006 4.524 4.527 0.005 0.000 0.301 224 F C 1.115 176.909 175.800 -0.010 0.000 1.210 224 F CA 0.244 58.233 58.000 -0.018 0.000 1.422 224 F CB -0.711 38.278 39.000 -0.018 0.000 1.073 224 F HN 0.149 nan 8.300 nan 0.000 0.525 225 N N -1.702 117.041 118.700 0.072 0.000 2.210 225 N HA -0.065 4.678 4.740 0.005 0.000 0.203 225 N C 1.781 177.301 175.510 0.016 0.000 1.175 225 N CA 0.599 53.680 53.050 0.052 0.000 0.894 225 N CB -0.042 38.471 38.487 0.043 0.000 1.041 225 N HN 0.032 nan 8.380 nan 0.000 0.506 226 S N 1.641 117.330 115.700 -0.019 0.000 2.520 226 S HA -0.240 4.233 4.470 0.005 0.000 0.249 226 S C 0.964 175.555 174.600 -0.015 0.000 0.983 226 S CA 1.007 59.188 58.200 -0.031 0.000 0.958 226 S CB -1.058 62.098 63.200 -0.072 0.000 0.750 226 S HN 0.560 nan 8.310 nan 0.000 0.527 227 N N -0.462 118.239 118.700 0.002 0.000 2.627 227 N HA -0.292 4.451 4.740 0.005 0.000 0.248 227 N C -0.415 175.098 175.510 0.005 0.000 1.173 227 N CA 1.817 54.874 53.050 0.012 0.000 0.741 227 N CB -1.888 36.607 38.487 0.014 0.000 1.128 227 N HN 0.567 nan 8.380 nan 0.000 0.562 228 K N 0.189 120.583 120.400 -0.010 0.000 2.292 228 K HA 0.421 4.744 4.320 0.005 0.000 0.270 228 K C -1.764 174.830 176.600 -0.010 0.000 1.062 228 K CA -2.590 53.691 56.287 -0.011 0.000 0.916 228 K CB 1.284 33.771 32.500 -0.022 0.000 1.166 228 K HN -0.150 nan 8.250 nan 0.000 0.458 229 P HA -0.294 nan 4.420 nan 0.000 0.217 229 P C 0.803 178.104 177.300 0.003 0.000 1.162 229 P CA 1.920 65.026 63.100 0.011 0.000 0.901 229 P CB 0.136 31.846 31.700 0.016 0.000 0.793 230 S N -1.215 114.487 115.700 0.002 0.000 2.382 230 S HA -0.155 4.318 4.470 0.005 0.000 0.228 230 S C 1.910 176.501 174.600 -0.016 0.000 1.027 230 S CA 1.165 59.367 58.200 0.004 0.000 0.991 230 S CB -1.540 61.674 63.200 0.023 0.000 0.823 230 S HN 0.002 nan 8.310 nan 0.000 0.469 231 L N 1.396 122.599 121.223 -0.033 0.000 2.056 231 L HA 0.118 4.461 4.340 0.005 0.000 0.207 231 L C 2.218 179.009 176.870 -0.132 0.000 1.078 231 L CA 1.425 56.218 54.840 -0.077 0.000 0.749 231 L CB -0.652 41.351 42.059 -0.093 0.000 0.901 231 L HN 0.244 nan 8.230 nan 0.000 0.433 232 I N -0.395 120.118 120.570 -0.094 0.000 2.179 232 I HA -0.245 3.928 4.170 0.005 0.000 0.242 232 I C 2.668 178.799 176.117 0.024 0.000 1.088 232 I CA 1.228 62.494 61.300 -0.058 0.000 1.357 232 I CB -1.190 36.841 38.000 0.051 0.000 1.051 232 I HN 0.346 nan 8.210 nan 0.000 0.409 233 R N 0.318 120.824 120.500 0.009 0.000 2.094 233 R HA -0.175 4.168 4.340 0.005 0.000 0.239 233 R C 2.315 178.609 176.300 -0.010 0.000 1.137 233 R CA 2.280 58.384 56.100 0.007 0.000 0.943 233 R CB -0.810 29.468 30.300 -0.037 0.000 0.850 233 R HN 0.358 nan 8.270 nan 0.000 0.433 234 T N 0.863 115.362 114.554 -0.092 0.000 2.684 234 T HA -0.153 4.200 4.350 0.005 0.000 0.267 234 T C 1.904 176.612 174.700 0.013 0.000 1.036 234 T CA 1.542 63.558 62.100 -0.141 0.000 1.148 234 T CB -0.274 68.472 68.868 -0.202 0.000 0.863 234 T HN 0.424 nan 8.240 nan 0.000 0.436 235 A N 0.989 123.776 122.820 -0.055 0.000 2.019 235 A HA -0.090 4.233 4.320 0.005 0.000 0.219 235 A C 2.502 180.220 177.584 0.224 0.000 1.164 235 A CA 1.846 53.845 52.037 -0.063 0.000 0.644 235 A CB -0.999 17.695 19.000 -0.509 0.000 0.805 235 A HN 0.479 nan 8.150 nan 0.000 0.449 236 T N -1.674 113.057 114.554 0.295 0.000 2.857 236 T HA -0.142 4.211 4.350 0.005 0.000 0.266 236 T C 1.460 176.277 174.700 0.194 0.000 1.048 236 T CA 1.319 63.597 62.100 0.297 0.000 1.139 236 T CB -0.289 68.722 68.868 0.238 0.000 0.874 236 T HN 0.811 nan 8.240 nan 0.000 0.455 237 W N 2.163 123.453 121.300 -0.018 0.000 2.379 237 W HA -0.133 4.530 4.660 0.005 0.000 0.307 237 W C 2.112 178.601 176.519 -0.051 0.000 1.200 237 W CA 1.391 58.700 57.345 -0.061 0.000 1.297 237 W CB -0.963 28.392 29.460 -0.176 0.000 1.140 237 W HN 0.050 nan 8.180 nan 0.000 0.507 238 T N 1.797 116.103 114.554 -0.413 0.000 2.720 238 T HA -0.251 4.102 4.350 0.005 0.000 0.268 238 T C 1.694 176.203 174.700 -0.319 0.000 1.037 238 T CA 1.821 63.550 62.100 -0.619 0.000 1.144 238 T CB -0.752 67.899 68.868 -0.362 0.000 0.864 238 T HN 0.151 nan 8.240 nan 0.000 0.444 239 L N 1.843 123.005 121.223 -0.103 0.000 2.083 239 L HA -0.077 4.266 4.340 0.005 0.000 0.209 239 L C 2.597 179.445 176.870 -0.036 0.000 1.083 239 L CA 2.041 56.859 54.840 -0.036 0.000 0.752 239 L CB -0.867 41.214 42.059 0.035 0.000 0.899 239 L HN 0.347 nan 8.230 nan 0.000 0.433 240 S N -1.205 114.488 115.700 -0.012 0.000 2.402 240 S HA -0.151 4.322 4.470 0.005 0.000 0.229 240 S C 1.851 176.483 174.600 0.053 0.000 1.021 240 S CA 1.145 59.410 58.200 0.108 0.000 0.974 240 S CB -0.767 62.545 63.200 0.187 0.000 0.800 240 S HN 0.516 nan 8.310 nan 0.000 0.484 241 N N 1.914 120.512 118.700 -0.169 0.000 2.244 241 N HA 0.134 4.877 4.740 0.005 0.000 0.183 241 N C 1.578 176.996 175.510 -0.154 0.000 1.016 241 N CA 0.981 53.897 53.050 -0.224 0.000 0.866 241 N CB -0.600 37.633 38.487 -0.424 0.000 0.980 241 N HN 0.449 nan 8.380 nan 0.000 0.430 242 L N -0.490 120.658 121.223 -0.125 0.000 2.291 242 L HA -0.059 4.284 4.340 0.005 0.000 0.214 242 L C 1.593 178.438 176.870 -0.042 0.000 1.120 242 L CA 0.507 55.297 54.840 -0.082 0.000 0.799 242 L CB -0.081 41.931 42.059 -0.077 0.000 0.925 242 L HN 0.205 nan 8.230 nan 0.000 0.446 243 C N -1.490 117.813 119.300 0.004 0.000 2.590 243 C HA 0.090 4.553 4.460 0.005 0.000 0.272 243 C C 1.718 176.705 174.990 -0.005 0.000 1.338 243 C CA -0.653 58.410 59.018 0.077 0.000 1.746 243 C CB -0.631 27.230 27.740 0.202 0.000 2.020 243 C HN 0.318 nan 8.230 nan 0.000 0.531 244 R N 1.153 121.518 120.500 -0.224 0.000 2.738 244 R HA 0.424 4.767 4.340 0.005 0.000 0.268 244 R C 0.279 176.341 176.300 -0.397 0.000 1.062 244 R CA 1.495 57.162 56.100 -0.721 0.000 1.158 244 R CB -0.011 29.890 30.300 -0.665 0.000 1.046 244 R HN 0.514 nan 8.270 nan 0.000 0.493 245 G N 2.538 111.087 108.800 -0.417 0.000 3.383 245 G HA2 -0.171 3.792 3.960 0.005 0.000 0.685 245 G HA3 -0.171 3.792 3.960 0.005 0.000 0.685 245 G C -0.037 174.796 174.900 -0.113 0.000 1.104 245 G CA 0.022 44.999 45.100 -0.205 0.000 0.957 245 G HN 0.725 nan 8.290 nan 0.000 0.461 246 K N 0.088 120.442 120.400 -0.077 0.000 2.243 246 K HA 0.086 4.409 4.320 0.005 0.000 0.201 246 K C 0.582 177.173 176.600 -0.016 0.000 1.051 246 K CA 1.360 57.634 56.287 -0.021 0.000 0.970 246 K CB -0.061 32.438 32.500 -0.002 0.000 0.755 246 K HN 0.509 nan 8.250 nan 0.000 0.465 247 K N 1.209 121.591 120.400 -0.030 0.000 2.652 247 K HA 0.346 4.669 4.320 0.005 0.000 0.249 247 K C -2.831 173.752 176.600 -0.029 0.000 0.986 247 K CA -1.562 54.711 56.287 -0.022 0.000 0.867 247 K CB 1.073 33.561 32.500 -0.021 0.000 1.201 247 K HN -0.148 nan 8.250 nan 0.000 0.450 248 P HA 0.156 nan 4.420 nan 0.000 0.275 248 P C -0.616 176.683 177.300 -0.001 0.000 1.228 248 P CA -0.597 62.498 63.100 -0.007 0.000 0.786 248 P CB 0.600 32.299 31.700 -0.001 0.000 0.927 249 Q N 2.702 122.513 119.800 0.018 0.000 2.340 249 Q HA 0.222 4.565 4.340 0.005 0.000 0.249 249 Q C -1.884 174.149 176.000 0.055 0.000 0.957 249 Q CA -1.378 54.450 55.803 0.041 0.000 0.882 249 Q CB 0.028 28.805 28.738 0.066 0.000 1.235 249 Q HN 0.424 nan 8.270 nan 0.000 0.439 250 P HA -0.040 nan 4.420 nan 0.000 0.275 250 P C -0.418 176.940 177.300 0.096 0.000 1.266 250 P CA -0.328 62.807 63.100 0.058 0.000 0.793 250 P CB 0.453 32.174 31.700 0.036 0.000 1.074 251 D N 0.822 121.263 120.400 0.069 0.000 2.356 251 D HA -0.098 4.545 4.640 0.005 0.000 0.272 251 D C 1.280 177.636 176.300 0.093 0.000 1.337 251 D CA -0.066 53.984 54.000 0.083 0.000 0.970 251 D CB -0.341 40.484 40.800 0.041 0.000 1.092 251 D HN 0.374 nan 8.370 nan 0.000 0.516 252 W N 3.811 125.115 121.300 0.008 0.000 2.308 252 W HA -0.316 4.347 4.660 0.005 0.000 0.301 252 W C 1.654 178.177 176.519 0.007 0.000 1.220 252 W CA 1.876 59.226 57.345 0.009 0.000 1.240 252 W CB -0.366 29.100 29.460 0.010 0.000 1.142 252 W HN 0.538 nan 8.180 nan 0.000 0.521 253 S N -0.112 115.560 115.700 -0.047 0.000 2.442 253 S HA -0.166 4.307 4.470 0.005 0.000 0.236 253 S C 1.576 176.061 174.600 -0.191 0.000 1.007 253 S CA 1.599 59.728 58.200 -0.119 0.000 0.965 253 S CB -0.645 62.562 63.200 0.011 0.000 0.773 253 S HN 0.094 nan 8.310 nan 0.000 0.504 254 V N 1.688 121.502 119.914 -0.167 0.000 2.581 254 V HA 0.024 4.147 4.120 0.005 0.000 0.240 254 V C 2.690 178.660 176.094 -0.207 0.000 1.054 254 V CA 0.980 63.192 62.300 -0.147 0.000 1.076 254 V CB -0.235 31.541 31.823 -0.078 0.000 0.748 254 V HN 0.562 nan 8.190 nan 0.000 0.474 255 V N 0.143 119.918 119.914 -0.232 0.000 2.626 255 V HA -0.124 3.999 4.120 0.005 0.000 0.252 255 V C 2.410 178.271 176.094 -0.388 0.000 1.067 255 V CA 1.971 64.128 62.300 -0.237 0.000 1.081 255 V CB -1.149 30.592 31.823 -0.136 0.000 0.686 255 V HN 0.614 nan 8.190 nan 0.000 0.468 256 S N -0.191 115.081 115.700 -0.715 0.000 2.507 256 S HA -0.161 4.312 4.470 0.005 0.000 0.235 256 S C 1.845 176.195 174.600 -0.416 0.000 0.988 256 S CA 1.243 58.937 58.200 -0.843 0.000 0.944 256 S CB -0.584 61.710 63.200 -1.510 0.000 0.762 256 S HN 0.736 nan 8.310 nan 0.000 0.526 257 Q N 0.580 120.192 119.800 -0.313 0.000 2.369 257 Q HA 0.201 4.544 4.340 0.005 0.000 0.206 257 Q C 2.146 178.052 176.000 -0.156 0.000 0.963 257 Q CA 0.995 56.684 55.803 -0.189 0.000 0.894 257 Q CB -0.312 28.340 28.738 -0.144 0.000 0.965 257 Q HN 0.805 nan 8.270 nan 0.000 0.475 258 A N 0.207 122.921 122.820 -0.176 0.000 2.238 258 A HA 0.022 4.345 4.320 0.005 0.000 0.208 258 A C 1.792 179.281 177.584 -0.158 0.000 1.177 258 A CA 0.161 52.101 52.037 -0.162 0.000 0.804 258 A CB -0.231 18.676 19.000 -0.155 0.000 0.823 258 A HN 0.256 nan 8.150 nan 0.000 0.482 259 L N -0.356 120.783 121.223 -0.141 0.000 2.012 259 L HA -0.134 4.209 4.340 0.005 0.000 0.210 259 L C -0.436 176.384 176.870 -0.085 0.000 1.073 259 L CA 1.550 56.331 54.840 -0.098 0.000 0.748 259 L CB -1.410 40.608 42.059 -0.069 0.000 0.891 259 L HN 0.205 nan 8.230 nan 0.000 0.431 260 P HA -0.144 nan 4.420 nan 0.000 0.216 260 P C 1.571 178.820 177.300 -0.084 0.000 1.150 260 P CA 1.468 64.531 63.100 -0.061 0.000 0.837 260 P CB -0.033 31.636 31.700 -0.051 0.000 0.786 261 T N -0.756 113.714 114.554 -0.139 0.000 2.821 261 T HA -0.049 4.304 4.350 0.005 0.000 0.267 261 T C 1.708 176.259 174.700 -0.248 0.000 1.046 261 T CA 0.945 62.908 62.100 -0.227 0.000 1.139 261 T CB -0.783 67.852 68.868 -0.387 0.000 0.871 261 T HN 0.061 nan 8.240 nan 0.000 0.454 262 L N 0.757 121.857 121.223 -0.205 0.000 2.093 262 L HA -0.028 4.315 4.340 0.005 0.000 0.208 262 L C 2.999 179.815 176.870 -0.090 0.000 1.085 262 L CA 0.971 55.714 54.840 -0.161 0.000 0.755 262 L CB -0.601 41.384 42.059 -0.124 0.000 0.904 262 L HN 0.232 nan 8.230 nan 0.000 0.435 263 A N 0.201 122.987 122.820 -0.056 0.000 1.940 263 A HA -0.268 4.055 4.320 0.005 0.000 0.219 263 A C 2.401 180.025 177.584 0.068 0.000 1.176 263 A CA 2.096 54.136 52.037 0.005 0.000 0.631 263 A CB -0.404 18.606 19.000 0.017 0.000 0.814 263 A HN 0.381 nan 8.150 nan 0.000 0.446 264 K N -0.303 120.113 120.400 0.027 0.000 2.062 264 K HA 0.039 4.362 4.320 0.005 0.000 0.205 264 K C 1.834 178.479 176.600 0.076 0.000 1.051 264 K CA 0.993 57.320 56.287 0.067 0.000 0.941 264 K CB -0.296 32.210 32.500 0.012 0.000 0.719 264 K HN 0.435 nan 8.250 nan 0.000 0.440 265 L N 1.784 122.999 121.223 -0.012 0.000 2.127 265 L HA -0.148 4.195 4.340 0.005 0.000 0.211 265 L C 2.258 179.126 176.870 -0.003 0.000 1.089 265 L CA 1.045 55.880 54.840 -0.008 0.000 0.757 265 L CB -0.540 41.470 42.059 -0.082 0.000 0.899 265 L HN 0.368 nan 8.230 nan 0.000 0.434 266 I N -4.805 115.742 120.570 -0.039 0.000 3.334 266 I HA -0.197 3.976 4.170 0.005 0.000 0.282 266 I C 1.556 177.567 176.117 -0.178 0.000 1.313 266 I CA 0.974 62.203 61.300 -0.118 0.000 1.396 266 I CB -0.528 37.368 38.000 -0.173 0.000 1.054 266 I HN 0.102 nan 8.210 nan 0.000 0.495 267 Y N 1.277 121.565 120.300 -0.020 0.000 2.457 267 Y HA 0.243 4.796 4.550 0.005 0.000 0.263 267 Y C 1.827 177.731 175.900 0.007 0.000 1.164 267 Y CA -0.243 57.854 58.100 -0.005 0.000 1.274 267 Y CB 0.368 38.825 38.460 -0.006 0.000 1.097 267 Y HN 0.230 nan 8.280 nan 0.000 0.523 268 S N -0.029 115.735 115.700 0.107 0.000 2.600 268 S HA 0.109 4.582 4.470 0.005 0.000 0.265 268 S C 0.811 175.451 174.600 0.067 0.000 1.325 268 S CA -0.199 58.052 58.200 0.085 0.000 1.002 268 S CB 0.715 63.951 63.200 0.060 0.000 0.921 268 S HN 0.437 nan 8.310 nan 0.000 0.554 269 M N 1.352 120.996 119.600 0.074 0.000 2.306 269 M HA 0.219 4.702 4.480 0.005 0.000 0.292 269 M C -0.400 175.950 176.300 0.084 0.000 1.018 269 M CA -0.168 55.184 55.300 0.087 0.000 1.007 269 M CB 0.380 33.030 32.600 0.083 0.000 1.510 269 M HN 0.623 nan 8.290 nan 0.000 0.537 270 D N 0.513 120.947 120.400 0.057 0.000 2.339 270 D HA 0.075 4.718 4.640 0.005 0.000 0.256 270 D C 0.926 177.242 176.300 0.027 0.000 1.214 270 D CA 0.577 54.604 54.000 0.046 0.000 0.877 270 D CB 1.210 42.033 40.800 0.038 0.000 1.111 270 D HN -0.009 nan 8.370 nan 0.000 0.478 271 T N 3.261 117.838 114.554 0.039 0.000 2.635 271 T HA -0.223 4.130 4.350 0.005 0.000 0.267 271 T C 1.403 176.086 174.700 -0.027 0.000 1.040 271 T CA 1.586 63.684 62.100 -0.004 0.000 1.156 271 T CB -0.193 68.708 68.868 0.054 0.000 0.863 271 T HN 0.570 nan 8.240 nan 0.000 0.430 272 E N 0.399 120.600 120.200 0.001 0.000 2.118 272 E HA -0.127 4.226 4.350 0.005 0.000 0.195 272 E C 2.438 179.047 176.600 0.015 0.000 0.992 272 E CA 1.530 57.933 56.400 0.004 0.000 0.804 272 E CB -0.311 29.385 29.700 -0.007 0.000 0.741 272 E HN 0.424 nan 8.360 nan 0.000 0.458 273 T N 1.325 115.889 114.554 0.016 0.000 2.777 273 T HA -0.105 4.248 4.350 0.005 0.000 0.266 273 T C 1.720 176.427 174.700 0.012 0.000 1.040 273 T CA 0.563 62.685 62.100 0.036 0.000 1.141 273 T CB -0.113 68.784 68.868 0.048 0.000 0.868 273 T HN -0.024 nan 8.240 nan 0.000 0.444 274 L N 1.169 122.369 121.223 -0.038 0.000 2.012 274 L HA -0.052 4.291 4.340 0.005 0.000 0.210 274 L C 2.636 179.441 176.870 -0.109 0.000 1.073 274 L CA 1.267 56.042 54.840 -0.107 0.000 0.748 274 L CB -1.323 40.610 42.059 -0.210 0.000 0.891 274 L HN 0.129 nan 8.230 nan 0.000 0.431 275 V N -0.086 119.788 119.914 -0.067 0.000 2.231 275 V HA -0.337 3.786 4.120 0.005 0.000 0.248 275 V C 2.243 178.420 176.094 0.139 0.000 1.054 275 V CA 2.119 64.419 62.300 -0.000 0.000 1.015 275 V CB -0.607 31.276 31.823 0.101 0.000 0.638 275 V HN 0.428 nan 8.190 nan 0.000 0.444 276 D N -0.052 120.463 120.400 0.192 0.000 2.178 276 D HA -0.087 4.556 4.640 0.005 0.000 0.202 276 D C 2.160 178.552 176.300 0.153 0.000 0.974 276 D CA 1.504 55.660 54.000 0.260 0.000 0.841 276 D CB -0.169 40.775 40.800 0.240 0.000 0.953 276 D HN 0.470 nan 8.370 nan 0.000 0.478 277 A N 0.480 123.332 122.820 0.052 0.000 1.898 277 A HA -0.149 4.174 4.320 0.005 0.000 0.216 277 A C 2.526 180.069 177.584 -0.069 0.000 1.181 277 A CA 0.972 53.001 52.037 -0.014 0.000 0.620 277 A CB -0.856 18.116 19.000 -0.045 0.000 0.819 277 A HN 0.314 nan 8.150 nan 0.000 0.442 278 C N -2.644 116.575 119.300 -0.134 0.000 2.422 278 C HA -0.145 4.318 4.460 0.005 0.000 0.279 278 C C 2.399 177.202 174.990 -0.311 0.000 1.305 278 C CA 0.492 59.360 59.018 -0.251 0.000 1.757 278 C CB -1.767 25.759 27.740 -0.356 0.000 1.962 278 C HN 0.821 nan 8.230 nan 0.000 0.499 279 W N 0.827 121.985 121.300 -0.238 0.000 2.381 279 W HA -0.082 4.582 4.660 0.006 0.000 0.301 279 W C 2.649 178.741 176.519 -0.710 0.000 1.205 279 W CA 1.060 58.123 57.345 -0.469 0.000 1.285 279 W CB -0.457 28.814 29.460 -0.314 0.000 1.133 279 W HN 0.261 nan 8.180 nan 0.000 0.521 280 A N 0.436 123.215 122.820 -0.068 0.000 1.883 280 A HA -0.216 4.107 4.320 0.005 0.000 0.217 280 A C 1.812 179.383 177.584 -0.022 0.000 1.186 280 A CA 1.861 53.911 52.037 0.021 0.000 0.624 280 A CB -1.028 18.002 19.000 0.051 0.000 0.822 280 A HN 0.302 nan 8.150 nan 0.000 0.444 281 I N 0.721 121.249 120.570 -0.071 0.000 2.361 281 I HA -0.234 3.939 4.170 0.005 0.000 0.251 281 I C 2.819 178.906 176.117 -0.050 0.000 1.133 281 I CA 1.454 62.725 61.300 -0.047 0.000 1.413 281 I CB -0.242 37.712 38.000 -0.077 0.000 1.073 281 I HN 0.536 nan 8.210 nan 0.000 0.424 282 S N 0.367 115.973 115.700 -0.157 0.000 2.402 282 S HA -0.180 4.293 4.470 0.005 0.000 0.229 282 S C 2.032 176.652 174.600 0.033 0.000 1.021 282 S CA 0.886 59.016 58.200 -0.117 0.000 0.974 282 S CB -0.784 62.282 63.200 -0.223 0.000 0.800 282 S HN 0.520 nan 8.310 nan 0.000 0.484 283 Y N 1.428 121.820 120.300 0.154 0.000 2.220 283 Y HA 0.167 4.720 4.550 0.005 0.000 0.291 283 Y C 2.438 178.418 175.900 0.134 0.000 1.129 283 Y CA 0.596 58.777 58.100 0.136 0.000 1.161 283 Y CB -0.274 38.258 38.460 0.120 0.000 0.997 283 Y HN 0.193 nan 8.280 nan 0.000 0.522 284 L N -0.171 121.225 121.223 0.289 0.000 2.201 284 L HA -0.161 4.182 4.340 0.005 0.000 0.212 284 L C 2.359 179.391 176.870 0.271 0.000 1.105 284 L CA 1.353 56.377 54.840 0.306 0.000 0.775 284 L CB -0.517 41.684 42.059 0.236 0.000 0.913 284 L HN 0.274 nan 8.230 nan 0.000 0.440 285 S N -2.408 113.393 115.700 0.168 0.000 2.527 285 S HA -0.075 4.398 4.470 0.005 0.000 0.222 285 S C 0.916 175.572 174.600 0.093 0.000 0.985 285 S CA -0.110 58.157 58.200 0.112 0.000 0.921 285 S CB -0.246 62.993 63.200 0.066 0.000 0.772 285 S HN 0.262 nan 8.310 nan 0.000 0.529 286 D N 1.997 122.473 120.400 0.127 0.000 2.470 286 D HA 0.541 5.184 4.640 0.005 0.000 0.226 286 D C 0.252 176.587 176.300 0.059 0.000 1.196 286 D CA 0.451 54.517 54.000 0.110 0.000 0.979 286 D CB 0.015 40.905 40.800 0.150 0.000 1.059 286 D HN 0.501 nan 8.370 nan 0.000 0.515 287 G N 2.880 111.683 108.800 0.004 0.000 2.489 287 G HA2 0.337 4.300 3.960 0.005 0.000 0.305 287 G HA3 0.337 4.300 3.960 0.005 0.000 0.305 287 G C -2.922 171.917 174.900 -0.102 0.000 1.311 287 G CA -0.842 44.214 45.100 -0.074 0.000 0.813 287 G HN 0.196 nan 8.290 nan 0.000 0.480 288 P HA 0.079 nan 4.420 nan 0.000 0.275 288 P C 0.549 177.764 177.300 -0.141 0.000 1.270 288 P CA -0.095 62.921 63.100 -0.141 0.000 0.791 288 P CB 0.963 32.563 31.700 -0.167 0.000 1.089 289 Q N 0.154 119.890 119.800 -0.106 0.000 2.152 289 Q HA -0.241 4.102 4.340 0.005 0.000 0.206 289 Q C 2.001 177.943 176.000 -0.097 0.000 0.985 289 Q CA 2.386 58.139 55.803 -0.083 0.000 0.863 289 Q CB -0.120 28.581 28.738 -0.063 0.000 0.904 289 Q HN 0.600 nan 8.270 nan 0.000 0.422 290 E N -0.773 119.340 120.200 -0.144 0.000 2.152 290 E HA -0.130 4.223 4.350 0.005 0.000 0.192 290 E C 1.820 178.309 176.600 -0.185 0.000 0.983 290 E CA 0.893 57.206 56.400 -0.145 0.000 0.818 290 E CB -0.251 29.339 29.700 -0.183 0.000 0.758 290 E HN 0.377 nan 8.360 nan 0.000 0.467 291 A N 1.887 124.499 122.820 -0.348 0.000 1.855 291 A HA -0.086 4.237 4.320 0.005 0.000 0.215 291 A C 2.288 179.854 177.584 -0.029 0.000 1.191 291 A CA 1.350 53.157 52.037 -0.382 0.000 0.613 291 A CB -0.696 18.013 19.000 -0.485 0.000 0.829 291 A HN 0.295 nan 8.150 nan 0.000 0.442 292 I N -0.724 119.818 120.570 -0.046 0.000 2.208 292 I HA -0.302 3.871 4.170 0.005 0.000 0.245 292 I C 2.760 178.890 176.117 0.022 0.000 1.097 292 I CA 1.832 63.132 61.300 -0.000 0.000 1.363 292 I CB -0.280 37.706 38.000 -0.023 0.000 1.051 292 I HN 0.370 nan 8.210 nan 0.000 0.413 293 Q N 1.045 120.853 119.800 0.012 0.000 2.170 293 Q HA -0.130 4.213 4.340 0.005 0.000 0.203 293 Q C 2.138 178.179 176.000 0.068 0.000 0.976 293 Q CA 1.975 57.795 55.803 0.028 0.000 0.858 293 Q CB -0.272 28.475 28.738 0.016 0.000 0.907 293 Q HN 0.516 nan 8.270 nan 0.000 0.433 294 A N -0.934 121.962 122.820 0.127 0.000 1.969 294 A HA -0.078 4.244 4.320 0.005 0.000 0.218 294 A C 2.171 179.833 177.584 0.131 0.000 1.169 294 A CA 1.432 53.580 52.037 0.184 0.000 0.635 294 A CB -0.487 18.755 19.000 0.403 0.000 0.810 294 A HN 0.254 nan 8.150 nan 0.000 0.445 295 V N 0.036 120.023 119.914 0.121 0.000 2.453 295 V HA -0.201 3.922 4.120 0.005 0.000 0.247 295 V C 2.365 178.484 176.094 0.042 0.000 1.048 295 V CA 1.700 64.045 62.300 0.075 0.000 1.049 295 V CB -0.609 31.255 31.823 0.068 0.000 0.672 295 V HN 0.558 nan 8.190 nan 0.000 0.457 296 I N 0.265 120.857 120.570 0.037 0.000 2.226 296 I HA -0.232 3.941 4.170 0.005 0.000 0.245 296 I C 2.259 178.390 176.117 0.023 0.000 1.100 296 I CA 1.575 62.888 61.300 0.021 0.000 1.374 296 I CB -0.462 37.547 38.000 0.014 0.000 1.057 296 I HN 0.316 nan 8.210 nan 0.000 0.413 297 D N 0.446 120.866 120.400 0.033 0.000 2.218 297 D HA -0.124 4.519 4.640 0.005 0.000 0.204 297 D C 2.038 178.352 176.300 0.024 0.000 0.976 297 D CA 1.433 55.450 54.000 0.029 0.000 0.853 297 D CB -0.133 40.690 40.800 0.038 0.000 0.939 297 D HN 0.365 nan 8.370 nan 0.000 0.481 298 V N -1.861 118.068 119.914 0.024 0.000 3.623 298 V HA 0.169 4.292 4.120 0.005 0.000 0.271 298 V C 0.555 176.662 176.094 0.021 0.000 1.248 298 V CA -0.169 62.141 62.300 0.016 0.000 1.156 298 V CB -0.700 31.127 31.823 0.007 0.000 0.870 298 V HN 0.108 nan 8.190 nan 0.000 0.453 299 R N -0.980 119.533 120.500 0.022 0.000 3.525 299 R HA -0.200 4.143 4.340 0.005 0.000 0.276 299 R C 0.897 177.217 176.300 0.033 0.000 1.116 299 R CA 1.129 57.245 56.100 0.027 0.000 0.745 299 R CB -2.538 27.781 30.300 0.032 0.000 1.185 299 R HN 0.533 nan 8.270 nan 0.000 0.454 300 I N 1.085 121.665 120.570 0.017 0.000 2.439 300 I HA -0.115 4.058 4.170 0.005 0.000 0.251 300 I C -0.271 175.832 176.117 -0.022 0.000 1.139 300 I CA 0.772 62.071 61.300 -0.001 0.000 1.438 300 I CB -0.801 37.191 38.000 -0.014 0.000 1.085 300 I HN 0.186 nan 8.210 nan 0.000 0.427 301 P HA -0.270 nan 4.420 nan 0.000 0.216 301 P C 1.519 178.800 177.300 -0.033 0.000 1.157 301 P CA 1.723 64.806 63.100 -0.028 0.000 0.880 301 P CB -0.134 31.554 31.700 -0.019 0.000 0.791 302 K N -0.202 120.190 120.400 -0.013 0.000 2.001 302 K HA -0.230 4.093 4.320 0.005 0.000 0.214 302 K C 2.502 179.076 176.600 -0.043 0.000 1.050 302 K CA 1.906 58.189 56.287 -0.007 0.000 0.934 302 K CB -0.251 32.269 32.500 0.034 0.000 0.718 302 K HN -0.162 nan 8.250 nan 0.000 0.443 303 R N 1.072 121.522 120.500 -0.083 0.000 2.092 303 R HA 0.007 4.350 4.340 0.005 0.000 0.231 303 R C 2.212 178.393 176.300 -0.200 0.000 1.119 303 R CA 1.081 57.037 56.100 -0.239 0.000 0.970 303 R CB -0.632 29.338 30.300 -0.550 0.000 0.864 303 R HN 0.329 nan 8.270 nan 0.000 0.440 304 L N -0.273 120.863 121.223 -0.145 0.000 2.042 304 L HA -0.201 4.142 4.340 0.005 0.000 0.210 304 L C 1.987 178.793 176.870 -0.106 0.000 1.076 304 L CA 1.511 56.274 54.840 -0.128 0.000 0.749 304 L CB -0.285 41.714 42.059 -0.100 0.000 0.893 304 L HN 0.127 nan 8.230 nan 0.000 0.432 305 V N -0.201 119.665 119.914 -0.082 0.000 2.343 305 V HA -0.288 3.835 4.120 0.005 0.000 0.247 305 V C 2.270 178.329 176.094 -0.058 0.000 1.051 305 V CA 1.887 64.150 62.300 -0.062 0.000 1.036 305 V CB -0.513 31.282 31.823 -0.046 0.000 0.654 305 V HN 0.491 nan 8.190 nan 0.000 0.451 306 E N 0.124 120.284 120.200 -0.067 0.000 2.160 306 E HA -0.204 4.149 4.350 0.005 0.000 0.195 306 E C 2.104 178.677 176.600 -0.045 0.000 0.991 306 E CA 1.168 57.535 56.400 -0.054 0.000 0.810 306 E CB -0.224 29.434 29.700 -0.070 0.000 0.742 306 E HN 0.520 nan 8.360 nan 0.000 0.466 307 L N 0.689 121.870 121.223 -0.070 0.000 2.376 307 L HA -0.104 4.239 4.340 0.005 0.000 0.219 307 L C 2.137 178.994 176.870 -0.023 0.000 1.133 307 L CA 0.293 55.107 54.840 -0.043 0.000 0.816 307 L CB -0.236 41.752 42.059 -0.119 0.000 0.933 307 L HN 0.194 nan 8.230 nan 0.000 0.449 308 L N -0.319 120.879 121.223 -0.041 0.000 2.191 308 L HA -0.159 4.184 4.340 0.005 0.000 0.212 308 L C 2.251 179.117 176.870 -0.007 0.000 1.103 308 L CA 1.368 56.188 54.840 -0.034 0.000 0.769 308 L CB -0.414 41.622 42.059 -0.037 0.000 0.908 308 L HN 0.381 nan 8.230 nan 0.000 0.438 309 S N -2.732 112.969 115.700 0.001 0.000 2.614 309 S HA 0.016 4.489 4.470 0.005 0.000 0.230 309 S C 0.661 175.267 174.600 0.011 0.000 0.952 309 S CA -0.570 57.630 58.200 0.001 0.000 0.949 309 S CB -0.525 62.667 63.200 -0.015 0.000 0.786 309 S HN 0.322 nan 8.310 nan 0.000 0.478 310 H N 2.814 121.854 119.070 -0.050 0.000 2.815 310 H HA 0.063 4.622 4.556 0.005 0.000 0.350 310 H C 1.328 176.635 175.328 -0.034 0.000 1.080 310 H CA 1.114 57.135 56.048 -0.046 0.000 1.433 310 H CB 0.890 30.616 29.762 -0.059 0.000 1.432 310 H HN 0.595 nan 8.280 nan 0.000 0.592 311 E N 2.068 122.090 120.200 -0.296 0.000 2.333 311 E HA -0.115 4.238 4.350 0.005 0.000 0.198 311 E C 0.334 176.960 176.600 0.043 0.000 1.007 311 E CA 0.373 56.703 56.400 -0.117 0.000 0.845 311 E CB 0.182 29.773 29.700 -0.181 0.000 0.766 311 E HN 0.158 nan 8.360 nan 0.000 0.507 312 S N 0.853 116.712 115.700 0.264 0.000 2.457 312 S HA 0.130 4.603 4.470 0.005 0.000 0.289 312 S C 1.022 175.690 174.600 0.114 0.000 1.163 312 S CA -0.157 58.161 58.200 0.196 0.000 1.078 312 S CB 1.418 64.753 63.200 0.226 0.000 0.987 312 S HN 0.318 nan 8.310 nan 0.000 0.482 313 T N 3.586 118.176 114.554 0.060 0.000 3.035 313 T HA 0.021 4.374 4.350 0.005 0.000 0.268 313 T C 1.716 176.425 174.700 0.016 0.000 1.109 313 T CA 0.620 62.738 62.100 0.030 0.000 1.119 313 T CB -0.367 68.519 68.868 0.030 0.000 0.900 313 T HN 0.610 nan 8.240 nan 0.000 0.503 314 L N 0.415 121.657 121.223 0.030 0.000 2.275 314 L HA 0.006 4.349 4.340 0.005 0.000 0.215 314 L C 2.593 179.436 176.870 -0.045 0.000 1.119 314 L CA 0.660 55.521 54.840 0.035 0.000 0.790 314 L CB -0.304 41.787 42.059 0.053 0.000 0.919 314 L HN 0.246 nan 8.230 nan 0.000 0.443 315 V N -1.168 118.686 119.914 -0.099 0.000 2.575 315 V HA -0.126 3.997 4.120 0.005 0.000 0.242 315 V C 2.246 178.218 176.094 -0.203 0.000 1.045 315 V CA 0.845 63.010 62.300 -0.226 0.000 1.065 315 V CB -0.130 31.433 31.823 -0.433 0.000 0.717 315 V HN 0.405 nan 8.190 nan 0.000 0.467 316 Q N 0.126 119.864 119.800 -0.103 0.000 2.061 316 Q HA -0.209 4.134 4.340 0.005 0.000 0.204 316 Q C 2.299 178.209 176.000 -0.150 0.000 0.984 316 Q CA 2.236 57.984 55.803 -0.092 0.000 0.846 316 Q CB -0.563 28.157 28.738 -0.030 0.000 0.902 316 Q HN 0.584 nan 8.270 nan 0.000 0.421 317 T N 1.974 116.436 114.554 -0.153 0.000 2.607 317 T HA -0.136 4.217 4.350 0.005 0.000 0.267 317 T C -0.944 173.492 174.700 -0.440 0.000 1.049 317 T CA 1.847 63.830 62.100 -0.195 0.000 1.162 317 T CB -1.194 67.627 68.868 -0.078 0.000 0.863 317 T HN 0.335 nan 8.240 nan 0.000 0.424 318 P HA 0.118 nan 4.420 nan 0.000 0.222 318 P C 1.358 178.297 177.300 -0.602 0.000 1.153 318 P CA 1.119 63.518 63.100 -1.169 0.000 0.798 318 P CB -0.123 30.422 31.700 -1.925 0.000 0.796 319 A N 0.384 122.955 122.820 -0.416 0.000 1.902 319 A HA -0.155 4.168 4.320 0.005 0.000 0.217 319 A C 2.205 179.678 177.584 -0.185 0.000 1.181 319 A CA 1.474 53.352 52.037 -0.264 0.000 0.623 319 A CB -1.621 17.256 19.000 -0.205 0.000 0.818 319 A HN 0.180 nan 8.150 nan 0.000 0.443 320 L N -0.366 120.760 121.223 -0.163 0.000 2.093 320 L HA -0.062 4.281 4.340 0.005 0.000 0.208 320 L C 2.334 179.177 176.870 -0.045 0.000 1.085 320 L CA 2.317 57.109 54.840 -0.080 0.000 0.755 320 L CB -0.688 41.339 42.059 -0.053 0.000 0.904 320 L HN 0.380 nan 8.230 nan 0.000 0.435 321 R N 0.334 120.766 120.500 -0.115 0.000 2.083 321 R HA -0.106 4.237 4.340 0.005 0.000 0.237 321 R C 2.151 178.445 176.300 -0.011 0.000 1.137 321 R CA 1.964 58.029 56.100 -0.059 0.000 0.951 321 R CB -1.013 29.168 30.300 -0.200 0.000 0.851 321 R HN 0.480 nan 8.270 nan 0.000 0.434 322 A N -0.470 122.291 122.820 -0.098 0.000 1.930 322 A HA -0.048 4.275 4.320 0.005 0.000 0.217 322 A C 2.354 179.923 177.584 -0.025 0.000 1.175 322 A CA 1.582 53.583 52.037 -0.060 0.000 0.627 322 A CB -0.600 18.333 19.000 -0.112 0.000 0.815 322 A HN 0.194 nan 8.150 nan 0.000 0.443 323 V N -0.034 119.855 119.914 -0.041 0.000 2.407 323 V HA -0.170 3.953 4.120 0.005 0.000 0.248 323 V C 2.796 178.870 176.094 -0.032 0.000 1.055 323 V CA 1.871 64.147 62.300 -0.041 0.000 1.049 323 V CB -1.359 30.433 31.823 -0.052 0.000 0.662 323 V HN 0.610 nan 8.190 nan 0.000 0.455 324 G N 0.323 109.143 108.800 0.034 0.000 2.418 324 G HA2 -0.267 3.696 3.960 0.005 0.000 0.217 324 G HA3 -0.267 3.696 3.960 0.005 0.000 0.217 324 G C 1.400 176.300 174.900 -0.001 0.000 1.158 324 G CA 0.929 46.049 45.100 0.033 0.000 0.771 324 G HN 0.536 nan 8.290 nan 0.000 0.545 325 N N 0.755 119.541 118.700 0.143 0.000 2.166 325 N HA -0.072 4.671 4.740 0.005 0.000 0.186 325 N C 2.026 177.545 175.510 0.015 0.000 1.019 325 N CA 0.629 53.755 53.050 0.125 0.000 0.856 325 N CB -0.180 38.380 38.487 0.123 0.000 0.993 325 N HN 0.200 nan 8.380 nan 0.000 0.426 326 I N 0.796 121.356 120.570 -0.016 0.000 2.493 326 I HA -0.088 4.085 4.170 0.005 0.000 0.254 326 I C 1.650 177.723 176.117 -0.072 0.000 1.160 326 I CA 0.791 62.070 61.300 -0.036 0.000 1.445 326 I CB -1.120 36.860 38.000 -0.033 0.000 1.086 326 I HN -0.032 nan 8.210 nan 0.000 0.433 327 V N -1.176 118.664 119.914 -0.123 0.000 3.331 327 V HA 0.161 4.284 4.120 0.005 0.000 0.332 327 V C 1.488 177.463 176.094 -0.199 0.000 1.341 327 V CA 0.706 62.910 62.300 -0.160 0.000 1.218 327 V CB -1.327 30.378 31.823 -0.197 0.000 1.152 327 V HN 0.446 nan 8.190 nan 0.000 0.445 328 T N -3.602 110.860 114.554 -0.154 0.000 3.069 328 T HA 0.421 4.774 4.350 0.005 0.000 0.252 328 T C 1.161 175.812 174.700 -0.082 0.000 1.053 328 T CA 0.543 62.563 62.100 -0.134 0.000 0.964 328 T CB 0.488 69.320 68.868 -0.059 0.000 1.005 328 T HN 0.597 nan 8.240 nan 0.000 0.532 329 G N 2.561 111.317 108.800 -0.074 0.000 3.086 329 G HA2 0.435 4.398 3.960 0.005 0.000 0.159 329 G HA3 0.435 4.398 3.960 0.005 0.000 0.159 329 G C 0.070 174.937 174.900 -0.054 0.000 1.654 329 G CA -0.458 44.608 45.100 -0.056 0.000 1.078 329 G HN 0.658 nan 8.290 nan 0.000 0.558 330 N N -0.910 117.764 118.700 -0.044 0.000 2.604 330 N HA 0.246 4.989 4.740 0.005 0.000 0.297 330 N C 0.369 175.855 175.510 -0.039 0.000 1.266 330 N CA -0.406 52.621 53.050 -0.038 0.000 0.961 330 N CB 0.888 39.357 38.487 -0.029 0.000 1.166 330 N HN 0.215 nan 8.380 nan 0.000 0.601 331 D N -0.679 119.702 120.400 -0.032 0.000 2.144 331 D HA -0.089 4.554 4.640 0.005 0.000 0.199 331 D C 1.671 177.953 176.300 -0.028 0.000 0.984 331 D CA 1.130 55.112 54.000 -0.031 0.000 0.834 331 D CB -0.113 40.674 40.800 -0.023 0.000 0.955 331 D HN 0.302 nan 8.370 nan 0.000 0.465 332 L N 1.074 122.282 121.223 -0.024 0.000 2.027 332 L HA -0.149 4.194 4.340 0.005 0.000 0.206 332 L C 2.522 179.378 176.870 -0.023 0.000 1.074 332 L CA 1.423 56.251 54.840 -0.020 0.000 0.745 332 L CB -0.713 41.337 42.059 -0.015 0.000 0.898 332 L HN -0.007 nan 8.230 nan 0.000 0.433 333 Q N -1.358 118.426 119.800 -0.026 0.000 2.124 333 Q HA -0.181 4.162 4.340 0.005 0.000 0.202 333 Q C 2.050 178.028 176.000 -0.036 0.000 0.977 333 Q CA 1.899 57.685 55.803 -0.028 0.000 0.850 333 Q CB -0.342 28.377 28.738 -0.031 0.000 0.901 333 Q HN 0.489 nan 8.270 nan 0.000 0.429 334 T N 0.572 115.099 114.554 -0.045 0.000 2.857 334 T HA -0.155 4.198 4.350 0.005 0.000 0.266 334 T C 1.712 176.385 174.700 -0.044 0.000 1.048 334 T CA 1.209 63.276 62.100 -0.055 0.000 1.139 334 T CB -0.092 68.736 68.868 -0.066 0.000 0.874 334 T HN 0.149 nan 8.240 nan 0.000 0.455 335 Q N 0.974 120.753 119.800 -0.035 0.000 2.170 335 Q HA -0.041 4.302 4.340 0.005 0.000 0.203 335 Q C 2.112 178.097 176.000 -0.025 0.000 0.976 335 Q CA 1.090 56.876 55.803 -0.028 0.000 0.858 335 Q CB -0.680 28.045 28.738 -0.023 0.000 0.907 335 Q HN 0.346 nan 8.270 nan 0.000 0.433 336 V N -0.751 119.149 119.914 -0.024 0.000 2.407 336 V HA -0.230 3.893 4.120 0.005 0.000 0.248 336 V C 2.118 178.199 176.094 -0.023 0.000 1.055 336 V CA 1.631 63.920 62.300 -0.019 0.000 1.049 336 V CB -0.440 31.373 31.823 -0.016 0.000 0.662 336 V HN 0.249 nan 8.190 nan 0.000 0.455 337 V N -0.471 119.425 119.914 -0.031 0.000 2.453 337 V HA -0.175 3.948 4.120 0.005 0.000 0.247 337 V C 2.294 178.367 176.094 -0.035 0.000 1.048 337 V CA 1.292 63.571 62.300 -0.036 0.000 1.049 337 V CB -0.500 31.293 31.823 -0.049 0.000 0.672 337 V HN 0.358 nan 8.190 nan 0.000 0.457 338 I N 1.110 121.659 120.570 -0.035 0.000 2.127 338 I HA -0.201 3.972 4.170 0.005 0.000 0.241 338 I C 2.282 178.384 176.117 -0.024 0.000 1.075 338 I CA 1.661 62.942 61.300 -0.031 0.000 1.334 338 I CB -1.448 36.533 38.000 -0.030 0.000 1.040 338 I HN 0.372 nan 8.210 nan 0.000 0.405 339 N N 1.312 120.000 118.700 -0.021 0.000 2.348 339 N HA -0.120 4.623 4.740 0.005 0.000 0.185 339 N C 1.580 177.082 175.510 -0.014 0.000 1.019 339 N CA 1.264 54.304 53.050 -0.016 0.000 0.880 339 N CB -0.266 38.213 38.487 -0.013 0.000 0.965 339 N HN 0.389 nan 8.380 nan 0.000 0.437 340 A N -0.282 122.528 122.820 -0.017 0.000 2.238 340 A HA 0.417 4.740 4.320 0.005 0.000 0.208 340 A C 1.343 178.917 177.584 -0.017 0.000 1.177 340 A CA 0.590 52.618 52.037 -0.015 0.000 0.804 340 A CB -0.360 18.628 19.000 -0.019 0.000 0.823 340 A HN 0.272 nan 8.150 nan 0.000 0.482 341 G N -1.288 107.501 108.800 -0.019 0.000 2.204 341 G HA2 -0.205 3.758 3.960 0.005 0.000 0.244 341 G HA3 -0.205 3.758 3.960 0.005 0.000 0.244 341 G C 0.825 175.711 174.900 -0.023 0.000 1.062 341 G CA 0.498 45.587 45.100 -0.019 0.000 0.798 341 G HN 0.962 nan 8.290 nan 0.000 0.496 342 V N 0.169 120.067 119.914 -0.028 0.000 2.515 342 V HA -0.033 4.090 4.120 0.005 0.000 0.250 342 V C 2.721 178.798 176.094 -0.028 0.000 1.058 342 V CA 2.500 64.781 62.300 -0.032 0.000 1.064 342 V CB -0.249 31.550 31.823 -0.041 0.000 0.675 342 V HN 0.564 nan 8.190 nan 0.000 0.461 343 L N 0.234 121.442 121.223 -0.025 0.000 1.989 343 L HA -0.126 4.217 4.340 0.005 0.000 0.211 343 L C 0.179 177.040 176.870 -0.014 0.000 1.071 343 L CA 2.035 56.863 54.840 -0.020 0.000 0.749 343 L CB -2.218 39.830 42.059 -0.019 0.000 0.890 343 L HN 0.328 nan 8.230 nan 0.000 0.431 344 P HA -0.151 nan 4.420 nan 0.000 0.216 344 P C 1.451 178.745 177.300 -0.011 0.000 1.150 344 P CA 1.716 64.809 63.100 -0.011 0.000 0.837 344 P CB 0.008 31.700 31.700 -0.012 0.000 0.786 345 A N -0.722 122.089 122.820 -0.015 0.000 1.898 345 A HA -0.137 4.186 4.320 0.005 0.000 0.216 345 A C 2.158 179.734 177.584 -0.012 0.000 1.181 345 A CA 1.312 53.340 52.037 -0.015 0.000 0.620 345 A CB -1.602 17.385 19.000 -0.022 0.000 0.819 345 A HN 0.107 nan 8.150 nan 0.000 0.442 346 L N -1.001 120.214 121.223 -0.013 0.000 2.083 346 L HA -0.171 4.172 4.340 0.005 0.000 0.209 346 L C 2.718 179.587 176.870 -0.001 0.000 1.083 346 L CA 1.575 56.411 54.840 -0.007 0.000 0.752 346 L CB -0.475 41.578 42.059 -0.011 0.000 0.899 346 L HN 0.463 nan 8.230 nan 0.000 0.433 347 R N 0.751 121.251 120.500 -0.001 0.000 2.112 347 R HA -0.218 4.125 4.340 0.005 0.000 0.242 347 R C 2.304 178.606 176.300 0.004 0.000 1.137 347 R CA 1.809 57.912 56.100 0.004 0.000 0.944 347 R CB -0.350 29.951 30.300 0.003 0.000 0.857 347 R HN 0.305 nan 8.270 nan 0.000 0.435 348 L N 0.542 121.765 121.223 0.000 0.000 2.083 348 L HA -0.183 4.160 4.340 0.005 0.000 0.209 348 L C 2.479 179.351 176.870 0.003 0.000 1.083 348 L CA 1.048 55.888 54.840 0.000 0.000 0.752 348 L CB -0.434 41.623 42.059 -0.003 0.000 0.899 348 L HN 0.289 nan 8.230 nan 0.000 0.433 349 L N -0.361 120.863 121.223 0.003 0.000 2.191 349 L HA -0.195 4.148 4.340 0.005 0.000 0.212 349 L C 2.447 179.324 176.870 0.011 0.000 1.103 349 L CA 0.860 55.704 54.840 0.006 0.000 0.769 349 L CB -0.402 41.659 42.059 0.004 0.000 0.908 349 L HN 0.302 nan 8.230 nan 0.000 0.438 350 L N -1.013 120.218 121.223 0.012 0.000 2.265 350 L HA -0.157 4.186 4.340 0.005 0.000 0.215 350 L C 2.020 178.898 176.870 0.014 0.000 1.117 350 L CA 0.799 55.649 54.840 0.016 0.000 0.782 350 L CB -0.323 41.745 42.059 0.016 0.000 0.914 350 L HN 0.178 nan 8.230 nan 0.000 0.441 351 S N -1.263 114.444 115.700 0.011 0.000 2.577 351 S HA 0.028 4.501 4.470 0.005 0.000 0.219 351 S C 0.855 175.461 174.600 0.010 0.000 0.962 351 S CA -0.183 58.023 58.200 0.010 0.000 0.921 351 S CB 0.137 63.341 63.200 0.007 0.000 0.789 351 S HN 0.366 nan 8.310 nan 0.000 0.497 352 S N 2.536 118.243 115.700 0.011 0.000 2.568 352 S HA 0.118 4.591 4.470 0.005 0.000 0.282 352 S C -1.824 172.785 174.600 0.014 0.000 1.338 352 S CA -0.961 57.246 58.200 0.011 0.000 1.045 352 S CB 0.690 63.897 63.200 0.012 0.000 0.873 352 S HN 0.029 nan 8.310 nan 0.000 0.516 353 P HA 0.096 nan 4.420 nan 0.000 0.233 353 P C -0.456 176.855 177.300 0.018 0.000 1.167 353 P CA 0.804 63.913 63.100 0.015 0.000 0.770 353 P CB 0.190 31.898 31.700 0.014 0.000 0.837 354 K N 0.391 120.803 120.400 0.020 0.000 2.253 354 K HA 0.108 4.431 4.320 0.005 0.000 0.277 354 K C 0.972 177.587 176.600 0.024 0.000 1.053 354 K CA -0.314 55.987 56.287 0.023 0.000 0.892 354 K CB 1.325 33.841 32.500 0.026 0.000 1.102 354 K HN -0.160 nan 8.250 nan 0.000 0.469 355 E N 2.596 122.811 120.200 0.025 0.000 2.097 355 E HA -0.230 4.123 4.350 0.005 0.000 0.196 355 E C 1.285 177.901 176.600 0.026 0.000 1.000 355 E CA 1.545 57.960 56.400 0.026 0.000 0.804 355 E CB 0.089 29.806 29.700 0.027 0.000 0.740 355 E HN 0.471 nan 8.360 nan 0.000 0.454 356 N N -0.106 118.610 118.700 0.027 0.000 2.205 356 N HA -0.138 4.605 4.740 0.005 0.000 0.186 356 N C 1.535 177.060 175.510 0.026 0.000 1.015 356 N CA 1.114 54.179 53.050 0.025 0.000 0.862 356 N CB -0.037 38.470 38.487 0.033 0.000 0.986 356 N HN 0.218 nan 8.380 nan 0.000 0.429 357 I N 1.482 122.067 120.570 0.025 0.000 2.252 357 I HA -0.185 3.988 4.170 0.005 0.000 0.245 357 I C 2.119 178.254 176.117 0.030 0.000 1.102 357 I CA 0.977 62.290 61.300 0.022 0.000 1.385 357 I CB -0.841 37.168 38.000 0.015 0.000 1.064 357 I HN 0.097 nan 8.210 nan 0.000 0.414 358 K N 0.887 121.305 120.400 0.029 0.000 2.026 358 K HA -0.221 4.102 4.320 0.005 0.000 0.208 358 K C 2.152 178.779 176.600 0.045 0.000 1.048 358 K CA 1.425 57.732 56.287 0.032 0.000 0.929 358 K CB -0.177 32.339 32.500 0.027 0.000 0.713 358 K HN 0.201 nan 8.250 nan 0.000 0.439 359 K N 1.494 121.919 120.400 0.042 0.000 2.032 359 K HA -0.203 4.120 4.320 0.005 0.000 0.209 359 K C 1.914 178.571 176.600 0.095 0.000 1.048 359 K CA 1.605 57.922 56.287 0.050 0.000 0.927 359 K CB 0.071 32.584 32.500 0.022 0.000 0.712 359 K HN 0.127 nan 8.250 nan 0.000 0.441 360 E N -0.306 119.947 120.200 0.088 0.000 2.150 360 E HA -0.153 4.200 4.350 0.005 0.000 0.193 360 E C 1.896 178.610 176.600 0.189 0.000 0.985 360 E CA 0.821 57.317 56.400 0.161 0.000 0.814 360 E CB -0.002 29.758 29.700 0.101 0.000 0.752 360 E HN 0.455 nan 8.360 nan 0.000 0.466 361 A N 0.732 123.614 122.820 0.104 0.000 1.898 361 A HA -0.185 4.138 4.320 0.005 0.000 0.216 361 A C 2.480 180.107 177.584 0.072 0.000 1.181 361 A CA 1.187 53.265 52.037 0.068 0.000 0.620 361 A CB -0.795 18.229 19.000 0.039 0.000 0.819 361 A HN 0.343 nan 8.150 nan 0.000 0.442 362 C N -2.810 116.545 119.300 0.092 0.000 2.429 362 C HA -0.132 4.331 4.460 0.005 0.000 0.277 362 C C 2.340 177.400 174.990 0.117 0.000 1.262 362 C CA 0.603 59.675 59.018 0.090 0.000 1.733 362 C CB -1.634 26.163 27.740 0.094 0.000 2.010 362 C HN 0.873 nan 8.230 nan 0.000 0.483 363 W N 1.845 123.133 121.300 -0.020 0.000 2.338 363 W HA -0.165 4.498 4.660 0.005 0.000 0.304 363 W C 2.315 178.803 176.519 -0.051 0.000 1.212 363 W CA 2.237 59.552 57.345 -0.050 0.000 1.264 363 W CB -0.732 28.688 29.460 -0.068 0.000 1.142 363 W HN 0.213 nan 8.180 nan 0.000 0.512 364 T N 1.200 115.683 114.554 -0.118 0.000 2.737 364 T HA -0.205 4.148 4.350 0.005 0.000 0.265 364 T C 1.877 176.429 174.700 -0.247 0.000 1.038 364 T CA 2.109 64.026 62.100 -0.305 0.000 1.144 364 T CB -0.446 68.359 68.868 -0.105 0.000 0.866 364 T HN 0.143 nan 8.240 nan 0.000 0.434 365 I N 1.805 122.306 120.570 -0.116 0.000 2.226 365 I HA -0.204 3.969 4.170 0.005 0.000 0.245 365 I C 2.825 178.886 176.117 -0.094 0.000 1.100 365 I CA 1.426 62.680 61.300 -0.078 0.000 1.374 365 I CB -0.523 37.465 38.000 -0.020 0.000 1.057 365 I HN 0.328 nan 8.210 nan 0.000 0.413 366 S N 1.096 116.737 115.700 -0.098 0.000 2.400 366 S HA -0.194 4.279 4.470 0.005 0.000 0.232 366 S C 1.768 176.273 174.600 -0.158 0.000 1.025 366 S CA 1.468 59.629 58.200 -0.065 0.000 0.993 366 S CB -0.420 62.777 63.200 -0.005 0.000 0.808 366 S HN 0.427 nan 8.310 nan 0.000 0.478 367 N N 0.981 119.484 118.700 -0.329 0.000 2.446 367 N HA 0.255 4.998 4.740 0.005 0.000 0.179 367 N C 1.532 176.920 175.510 -0.204 0.000 1.054 367 N CA 0.777 53.629 53.050 -0.332 0.000 0.905 367 N CB -0.190 37.970 38.487 -0.546 0.000 0.973 367 N HN 0.538 nan 8.380 nan 0.000 0.448 368 I N 0.450 120.921 120.570 -0.165 0.000 2.400 368 I HA -0.131 4.042 4.170 0.005 0.000 0.248 368 I C 1.837 177.917 176.117 -0.062 0.000 1.109 368 I CA 1.027 62.263 61.300 -0.106 0.000 1.425 368 I CB -0.432 37.513 38.000 -0.091 0.000 1.094 368 I HN 0.095 nan 8.210 nan 0.000 0.425 369 T N -0.815 113.713 114.554 -0.043 0.000 3.155 369 T HA 0.089 4.442 4.350 0.005 0.000 0.264 369 T C 1.391 176.094 174.700 0.004 0.000 1.160 369 T CA 0.701 62.797 62.100 -0.007 0.000 1.075 369 T CB -0.167 68.711 68.868 0.017 0.000 0.921 369 T HN 0.311 nan 8.240 nan 0.000 0.533 370 A N 0.419 123.230 122.820 -0.016 0.000 2.345 370 A HA 0.684 5.007 4.320 0.005 0.000 0.225 370 A C 1.401 178.978 177.584 -0.012 0.000 1.243 370 A CA 0.004 52.041 52.037 0.000 0.000 0.875 370 A CB -0.469 18.519 19.000 -0.020 0.000 0.929 370 A HN 0.603 nan 8.150 nan 0.000 0.502 371 G N 0.505 109.292 108.800 -0.021 0.000 2.630 371 G HA2 0.373 4.336 3.960 0.005 0.000 0.223 371 G HA3 0.373 4.336 3.960 0.005 0.000 0.223 371 G C 0.112 175.006 174.900 -0.009 0.000 1.434 371 G CA -0.102 44.985 45.100 -0.022 0.000 1.057 371 G HN 0.598 nan 8.290 nan 0.000 0.570 372 N N -1.789 116.905 118.700 -0.011 0.000 2.364 372 N HA 0.220 4.963 4.740 0.005 0.000 0.264 372 N C 1.126 176.634 175.510 -0.003 0.000 1.263 372 N CA 0.310 53.357 53.050 -0.005 0.000 0.959 372 N CB -0.075 38.408 38.487 -0.007 0.000 1.204 372 N HN 0.239 nan 8.380 nan 0.000 0.550 373 T N -0.179 114.375 114.554 -0.000 0.000 2.653 373 T HA -0.210 4.143 4.350 0.005 0.000 0.268 373 T C 1.137 175.835 174.700 -0.003 0.000 1.035 373 T CA 1.959 64.060 62.100 0.002 0.000 1.154 373 T CB -0.491 68.378 68.868 0.002 0.000 0.862 373 T HN 0.585 nan 8.240 nan 0.000 0.441 374 E N 1.058 121.253 120.200 -0.007 0.000 2.072 374 E HA -0.149 4.204 4.350 0.005 0.000 0.191 374 E C 2.551 179.143 176.600 -0.014 0.000 0.985 374 E CA 0.979 57.372 56.400 -0.012 0.000 0.801 374 E CB -0.198 29.494 29.700 -0.013 0.000 0.750 374 E HN 0.605 nan 8.360 nan 0.000 0.452 375 Q N 0.433 120.224 119.800 -0.014 0.000 2.124 375 Q HA -0.131 4.212 4.340 0.005 0.000 0.202 375 Q C 2.270 178.262 176.000 -0.013 0.000 0.977 375 Q CA 1.022 56.815 55.803 -0.018 0.000 0.850 375 Q CB -0.120 28.604 28.738 -0.023 0.000 0.901 375 Q HN 0.354 nan 8.270 nan 0.000 0.429 376 I N 0.417 120.984 120.570 -0.005 0.000 2.252 376 I HA -0.264 3.909 4.170 0.005 0.000 0.245 376 I C 2.520 178.640 176.117 0.006 0.000 1.102 376 I CA 0.917 62.221 61.300 0.006 0.000 1.385 376 I CB -0.102 37.908 38.000 0.017 0.000 1.064 376 I HN 0.192 nan 8.210 nan 0.000 0.414 377 Q N 1.329 121.126 119.800 -0.005 0.000 2.084 377 Q HA -0.179 4.164 4.340 0.005 0.000 0.202 377 Q C 2.180 178.161 176.000 -0.031 0.000 0.978 377 Q CA 2.255 58.046 55.803 -0.021 0.000 0.844 377 Q CB -0.367 28.356 28.738 -0.026 0.000 0.898 377 Q HN 0.491 nan 8.270 nan 0.000 0.426 378 A N -0.602 122.203 122.820 -0.025 0.000 1.883 378 A HA -0.182 4.141 4.320 0.005 0.000 0.217 378 A C 2.299 179.870 177.584 -0.022 0.000 1.186 378 A CA 1.851 53.872 52.037 -0.027 0.000 0.624 378 A CB -1.020 17.966 19.000 -0.024 0.000 0.822 378 A HN 0.276 nan 8.150 nan 0.000 0.444 379 V N -0.283 119.624 119.914 -0.011 0.000 2.287 379 V HA -0.282 3.841 4.120 0.005 0.000 0.248 379 V C 2.416 178.519 176.094 0.016 0.000 1.053 379 V CA 2.200 64.502 62.300 0.003 0.000 1.027 379 V CB -0.722 31.109 31.823 0.012 0.000 0.646 379 V HN 0.531 nan 8.190 nan 0.000 0.447 380 I N 0.305 120.884 120.570 0.015 0.000 2.179 380 I HA -0.221 3.952 4.170 0.005 0.000 0.242 380 I C 2.164 178.229 176.117 -0.087 0.000 1.088 380 I CA 1.661 62.962 61.300 0.002 0.000 1.357 380 I CB -0.650 37.311 38.000 -0.065 0.000 1.051 380 I HN 0.297 nan 8.210 nan 0.000 0.409 381 D N 0.572 120.918 120.400 -0.090 0.000 2.182 381 D HA -0.126 4.517 4.640 0.005 0.000 0.201 381 D C 2.055 178.322 176.300 -0.054 0.000 0.986 381 D CA 1.499 55.445 54.000 -0.090 0.000 0.847 381 D CB -0.217 40.542 40.800 -0.069 0.000 0.942 381 D HN 0.388 nan 8.370 nan 0.000 0.467 382 A N 0.404 123.206 122.820 -0.030 0.000 2.252 382 A HA -0.038 4.285 4.320 0.005 0.000 0.207 382 A C 0.779 178.362 177.584 -0.001 0.000 1.194 382 A CA 0.365 52.393 52.037 -0.016 0.000 0.809 382 A CB -0.518 18.475 19.000 -0.011 0.000 0.814 382 A HN 0.209 nan 8.150 nan 0.000 0.482 383 N N -1.618 117.085 118.700 0.005 0.000 2.740 383 N HA -0.159 4.584 4.740 0.005 0.000 0.248 383 N C 0.295 175.838 175.510 0.056 0.000 1.062 383 N CA 0.919 53.994 53.050 0.041 0.000 0.704 383 N CB -1.877 36.626 38.487 0.028 0.000 0.968 383 N HN 0.491 nan 8.380 nan 0.000 0.547 384 L N -0.564 120.693 121.223 0.058 0.000 2.307 384 L HA 0.043 4.386 4.340 0.005 0.000 0.211 384 L C 1.938 178.844 176.870 0.059 0.000 1.099 384 L CA 0.038 54.906 54.840 0.048 0.000 0.816 384 L CB -0.228 41.850 42.059 0.033 0.000 0.952 384 L HN 0.284 nan 8.230 nan 0.000 0.455 385 I N 0.686 121.316 120.570 0.100 0.000 2.127 385 I HA -0.172 4.001 4.170 0.005 0.000 0.241 385 I C 0.016 176.145 176.117 0.020 0.000 1.075 385 I CA 1.696 63.036 61.300 0.067 0.000 1.334 385 I CB -2.526 35.533 38.000 0.098 0.000 1.040 385 I HN 0.114 nan 8.210 nan 0.000 0.405 386 P HA -0.143 nan 4.420 nan 0.000 0.216 386 P C -1.178 176.124 177.300 0.004 0.000 1.157 386 P CA 2.295 65.399 63.100 0.007 0.000 0.880 386 P CB -1.218 30.500 31.700 0.030 0.000 0.791 387 P HA -0.096 nan 4.420 nan 0.000 0.220 387 P C 1.574 178.880 177.300 0.010 0.000 1.152 387 P CA 1.025 64.132 63.100 0.011 0.000 0.812 387 P CB -0.283 31.427 31.700 0.016 0.000 0.792 388 L N 0.107 121.337 121.223 0.012 0.000 2.017 388 L HA -0.111 4.232 4.340 0.005 0.000 0.208 388 L C 2.754 179.624 176.870 -0.000 0.000 1.073 388 L CA 1.535 56.382 54.840 0.012 0.000 0.745 388 L CB -1.677 40.392 42.059 0.017 0.000 0.894 388 L HN -0.183 nan 8.230 nan 0.000 0.432 389 V N -0.472 119.434 119.914 -0.015 0.000 2.392 389 V HA -0.302 3.821 4.120 0.005 0.000 0.249 389 V C 2.609 178.691 176.094 -0.019 0.000 1.059 389 V CA 1.757 64.039 62.300 -0.029 0.000 1.051 389 V CB -0.591 31.199 31.823 -0.055 0.000 0.658 389 V HN 0.396 nan 8.190 nan 0.000 0.455 390 K N 0.561 120.954 120.400 -0.013 0.000 2.002 390 K HA -0.107 4.216 4.320 0.005 0.000 0.209 390 K C 1.903 178.503 176.600 0.000 0.000 1.048 390 K CA 1.706 57.989 56.287 -0.007 0.000 0.930 390 K CB -0.630 31.869 32.500 -0.003 0.000 0.714 390 K HN 0.408 nan 8.250 nan 0.000 0.438 391 L N 0.344 121.570 121.223 0.005 0.000 2.083 391 L HA -0.134 4.209 4.340 0.005 0.000 0.209 391 L C 2.242 179.117 176.870 0.008 0.000 1.083 391 L CA 0.549 55.395 54.840 0.010 0.000 0.752 391 L CB -0.547 41.520 42.059 0.014 0.000 0.899 391 L HN 0.200 nan 8.230 nan 0.000 0.433 392 L N 0.568 121.793 121.223 0.003 0.000 2.187 392 L HA -0.221 4.122 4.340 0.005 0.000 0.213 392 L C 2.377 179.250 176.870 0.005 0.000 1.100 392 L CA 1.944 56.784 54.840 0.000 0.000 0.765 392 L CB -0.489 41.566 42.059 -0.007 0.000 0.904 392 L HN 0.497 nan 8.230 nan 0.000 0.437 393 E N -1.852 118.350 120.200 0.004 0.000 2.340 393 E HA 0.008 4.361 4.350 0.005 0.000 0.198 393 E C 1.469 178.079 176.600 0.016 0.000 0.961 393 E CA 1.006 57.411 56.400 0.008 0.000 0.905 393 E CB -0.182 29.516 29.700 -0.002 0.000 0.884 393 E HN 0.336 nan 8.360 nan 0.000 0.491 394 V N -2.261 117.663 119.914 0.015 0.000 3.604 394 V HA 0.540 4.663 4.120 0.005 0.000 0.277 394 V C 0.981 177.090 176.094 0.026 0.000 1.399 394 V CA -0.104 62.208 62.300 0.020 0.000 1.034 394 V CB 0.330 32.161 31.823 0.014 0.000 0.824 394 V HN 0.272 nan 8.190 nan 0.000 0.439 395 A N 1.053 123.888 122.820 0.026 0.000 2.310 395 A HA 0.476 4.799 4.320 0.005 0.000 0.260 395 A C 0.380 177.991 177.584 0.045 0.000 1.112 395 A CA -0.303 51.752 52.037 0.029 0.000 0.804 395 A CB -0.011 19.001 19.000 0.019 0.000 1.081 395 A HN 0.623 nan 8.150 nan 0.000 0.499 396 E N -0.928 119.300 120.200 0.048 0.000 2.390 396 E HA 0.066 4.418 4.350 0.005 0.000 0.261 396 E C 0.201 176.855 176.600 0.091 0.000 1.076 396 E CA -0.109 56.337 56.400 0.077 0.000 0.905 396 E CB 0.324 30.065 29.700 0.067 0.000 0.984 396 E HN 0.659 nan 8.360 nan 0.000 0.427 397 Y N 2.743 123.061 120.300 0.030 0.000 2.069 397 Y HA -0.326 4.227 4.550 0.005 0.000 0.278 397 Y C 1.875 177.805 175.900 0.049 0.000 1.175 397 Y CA 2.058 60.179 58.100 0.036 0.000 1.134 397 Y CB 0.016 38.495 38.460 0.032 0.000 0.965 397 Y HN 0.449 nan 8.280 nan 0.000 0.498 398 K N -1.093 119.279 120.400 -0.046 0.000 2.103 398 K HA -0.175 4.148 4.320 0.005 0.000 0.207 398 K C 1.980 178.516 176.600 -0.106 0.000 1.048 398 K CA 1.953 58.180 56.287 -0.100 0.000 0.930 398 K CB -0.327 32.182 32.500 0.015 0.000 0.716 398 K HN 0.353 nan 8.250 nan 0.000 0.444 399 T N 0.940 115.461 114.554 -0.055 0.000 2.809 399 T HA -0.063 4.290 4.350 0.005 0.000 0.260 399 T C 1.664 176.339 174.700 -0.041 0.000 1.039 399 T CA 0.905 62.992 62.100 -0.022 0.000 1.141 399 T CB -0.010 68.862 68.868 0.007 0.000 0.869 399 T HN 0.190 nan 8.240 nan 0.000 0.437 400 K N 1.211 121.567 120.400 -0.074 0.000 2.020 400 K HA -0.203 4.120 4.320 0.005 0.000 0.212 400 K C 2.372 178.909 176.600 -0.105 0.000 1.050 400 K CA 1.535 57.779 56.287 -0.072 0.000 0.929 400 K CB -0.219 32.245 32.500 -0.061 0.000 0.714 400 K HN 0.278 nan 8.250 nan 0.000 0.443 401 K N 1.104 121.347 120.400 -0.261 0.000 2.113 401 K HA -0.249 4.074 4.320 0.005 0.000 0.208 401 K C 1.837 178.485 176.600 0.080 0.000 1.047 401 K CA 1.871 58.033 56.287 -0.210 0.000 0.928 401 K CB 0.039 32.273 32.500 -0.443 0.000 0.716 401 K HN -0.014 nan 8.250 nan 0.000 0.446 402 E N -0.026 120.225 120.200 0.084 0.000 2.112 402 E HA 0.037 4.390 4.350 0.005 0.000 0.190 402 E C 1.693 178.399 176.600 0.177 0.000 0.979 402 E CA 1.090 57.609 56.400 0.198 0.000 0.814 402 E CB -0.084 29.708 29.700 0.154 0.000 0.762 402 E HN 0.436 nan 8.360 nan 0.000 0.460 403 A N 0.058 122.932 122.820 0.090 0.000 1.972 403 A HA -0.209 4.114 4.320 0.005 0.000 0.219 403 A C 2.469 180.094 177.584 0.069 0.000 1.169 403 A CA 1.469 53.547 52.037 0.068 0.000 0.635 403 A CB -1.144 17.874 19.000 0.031 0.000 0.810 403 A HN 0.491 nan 8.150 nan 0.000 0.446 404 C N -1.749 117.581 119.300 0.051 0.000 2.432 404 C HA -0.142 4.321 4.460 0.005 0.000 0.277 404 C C 2.360 177.364 174.990 0.023 0.000 1.249 404 C CA 1.180 60.196 59.018 -0.002 0.000 1.725 404 C CB -1.659 26.039 27.740 -0.069 0.000 2.028 404 C HN 0.747 nan 8.230 nan 0.000 0.477 405 W N 0.962 122.264 121.300 0.004 0.000 2.342 405 W HA -0.086 4.577 4.660 0.004 0.000 0.297 405 W C 2.664 179.184 176.519 0.001 0.000 1.213 405 W CA 1.886 59.239 57.345 0.014 0.000 1.251 405 W CB -0.457 29.027 29.460 0.039 0.000 1.136 405 W HN 0.456 nan 8.180 nan 0.000 0.526 406 A N 0.088 123.052 122.820 0.239 0.000 1.858 406 A HA -0.185 4.138 4.320 0.005 0.000 0.216 406 A C 1.850 179.484 177.584 0.083 0.000 1.190 406 A CA 1.801 53.915 52.037 0.128 0.000 0.617 406 A CB -1.010 18.040 19.000 0.084 0.000 0.827 406 A HN 0.257 nan 8.150 nan 0.000 0.443 407 I N -0.610 119.994 120.570 0.057 0.000 2.226 407 I HA -0.222 3.951 4.170 0.005 0.000 0.245 407 I C 2.849 178.975 176.117 0.016 0.000 1.100 407 I CA 1.503 62.817 61.300 0.024 0.000 1.374 407 I CB -0.227 37.773 38.000 -0.001 0.000 1.057 407 I HN 0.422 nan 8.210 nan 0.000 0.413 408 S N 1.060 116.765 115.700 0.008 0.000 2.356 408 S HA -0.178 4.295 4.470 0.005 0.000 0.223 408 S C 1.880 176.495 174.600 0.024 0.000 1.032 408 S CA 1.690 59.877 58.200 -0.021 0.000 1.005 408 S CB -0.257 62.873 63.200 -0.116 0.000 0.867 408 S HN 0.405 nan 8.310 nan 0.000 0.449 409 N N 1.802 120.554 118.700 0.087 0.000 2.166 409 N HA 0.023 4.766 4.740 0.005 0.000 0.186 409 N C 1.845 177.389 175.510 0.057 0.000 1.019 409 N CA 1.275 54.386 53.050 0.101 0.000 0.856 409 N CB -0.856 37.715 38.487 0.140 0.000 0.993 409 N HN 0.517 nan 8.380 nan 0.000 0.426 410 A N 0.780 123.629 122.820 0.048 0.000 1.902 410 A HA -0.147 4.176 4.320 0.005 0.000 0.217 410 A C 2.402 180.005 177.584 0.032 0.000 1.181 410 A CA 2.062 54.121 52.037 0.038 0.000 0.623 410 A CB -0.865 18.160 19.000 0.042 0.000 0.818 410 A HN 0.450 nan 8.150 nan 0.000 0.443 411 S N -0.846 114.868 115.700 0.023 0.000 2.419 411 S HA -0.126 4.347 4.470 0.005 0.000 0.233 411 S C 2.023 176.632 174.600 0.015 0.000 1.016 411 S CA 1.687 59.895 58.200 0.013 0.000 0.974 411 S CB -0.655 62.542 63.200 -0.004 0.000 0.786 411 S HN 0.449 nan 8.310 nan 0.000 0.492 412 S N 0.686 116.398 115.700 0.020 0.000 2.474 412 S HA 0.124 4.597 4.470 0.005 0.000 0.235 412 S C 1.661 176.275 174.600 0.024 0.000 0.997 412 S CA 1.000 59.214 58.200 0.023 0.000 0.949 412 S CB -0.794 62.427 63.200 0.035 0.000 0.766 412 S HN 0.789 nan 8.310 nan 0.000 0.517 413 G N -0.361 108.454 108.800 0.025 0.000 2.838 413 G HA2 0.215 4.178 3.960 0.005 0.000 0.210 413 G HA3 0.215 4.178 3.960 0.005 0.000 0.210 413 G C 1.158 176.071 174.900 0.022 0.000 1.153 413 G CA 0.411 45.524 45.100 0.022 0.000 0.778 413 G HN 0.508 nan 8.290 nan 0.000 0.539 414 G N 0.621 109.435 108.800 0.024 0.000 2.848 414 G HA2 0.054 4.017 3.960 0.005 0.000 0.208 414 G HA3 0.054 4.017 3.960 0.005 0.000 0.208 414 G C 1.241 176.153 174.900 0.020 0.000 1.152 414 G CA -0.114 45.001 45.100 0.025 0.000 0.789 414 G HN 0.410 nan 8.290 nan 0.000 0.531 415 L N -0.491 120.742 121.223 0.018 0.000 2.645 415 L HA 0.227 4.570 4.340 0.005 0.000 0.234 415 L C 1.889 178.768 176.870 0.016 0.000 1.165 415 L CA 0.349 55.199 54.840 0.017 0.000 0.944 415 L CB 0.121 42.191 42.059 0.018 0.000 1.149 415 L HN 0.294 nan 8.230 nan 0.000 0.446 416 Q N -1.326 118.484 119.800 0.016 0.000 2.024 416 Q HA 0.224 4.567 4.340 0.005 0.000 0.227 416 Q C 0.524 176.532 176.000 0.013 0.000 0.720 416 Q CA -0.110 55.701 55.803 0.013 0.000 0.884 416 Q CB 1.234 29.980 28.738 0.012 0.000 1.212 416 Q HN 0.192 nan 8.270 nan 0.000 0.450 417 R N 0.982 121.492 120.500 0.017 0.000 2.653 417 R HA 0.231 4.574 4.340 0.005 0.000 0.269 417 R C -2.387 173.929 176.300 0.026 0.000 1.603 417 R CA -1.560 54.551 56.100 0.018 0.000 1.671 417 R CB 0.979 31.289 30.300 0.016 0.000 1.300 417 R HN -0.049 nan 8.270 nan 0.000 0.668 418 P HA -0.275 nan 4.420 nan 0.000 0.222 418 P C 0.524 177.850 177.300 0.043 0.000 1.154 418 P CA 1.490 64.608 63.100 0.030 0.000 0.874 418 P CB 0.247 31.962 31.700 0.024 0.000 0.787 419 D N -1.297 119.129 120.400 0.043 0.000 2.263 419 D HA -0.110 4.533 4.640 0.005 0.000 0.208 419 D C 1.923 178.278 176.300 0.091 0.000 0.971 419 D CA 0.847 54.883 54.000 0.059 0.000 0.867 419 D CB -0.243 40.580 40.800 0.039 0.000 0.929 419 D HN 0.274 nan 8.370 nan 0.000 0.492 420 I N 0.900 121.516 120.570 0.076 0.000 2.202 420 I HA -0.233 3.940 4.170 0.005 0.000 0.242 420 I C 2.481 178.664 176.117 0.110 0.000 1.091 420 I CA 0.857 62.218 61.300 0.101 0.000 1.368 420 I CB -0.080 37.959 38.000 0.065 0.000 1.058 420 I HN -0.051 nan 8.210 nan 0.000 0.410 421 I N 0.323 120.933 120.570 0.068 0.000 2.315 421 I HA -0.245 3.928 4.170 0.005 0.000 0.248 421 I C 2.657 178.803 176.117 0.048 0.000 1.117 421 I CA 1.160 62.487 61.300 0.045 0.000 1.404 421 I CB -0.391 37.626 38.000 0.028 0.000 1.071 421 I HN 0.169 nan 8.210 nan 0.000 0.419 422 R N -0.185 120.360 120.500 0.074 0.000 2.081 422 R HA -0.231 4.112 4.340 0.005 0.000 0.235 422 R C 2.382 178.727 176.300 0.075 0.000 1.131 422 R CA 1.709 57.857 56.100 0.081 0.000 0.960 422 R CB -0.608 29.748 30.300 0.092 0.000 0.856 422 R HN 0.328 nan 8.270 nan 0.000 0.436 423 Y N 1.753 122.057 120.300 0.007 0.000 2.200 423 Y HA -0.138 4.412 4.550 0.000 0.000 0.290 423 Y C 1.877 177.771 175.900 -0.011 0.000 1.137 423 Y CA 1.232 59.330 58.100 -0.003 0.000 1.163 423 Y CB -0.310 38.148 38.460 -0.003 0.000 0.988 423 Y HN -0.070 nan 8.280 nan 0.000 0.518 424 L N -1.178 119.928 121.223 -0.196 0.000 1.989 424 L HA -0.253 4.090 4.340 0.005 0.000 0.211 424 L C 2.383 179.111 176.870 -0.237 0.000 1.071 424 L CA 1.541 56.234 54.840 -0.246 0.000 0.749 424 L CB -1.097 40.914 42.059 -0.080 0.000 0.890 424 L HN 0.071 nan 8.230 nan 0.000 0.431 425 V N -0.672 119.159 119.914 -0.138 0.000 2.332 425 V HA -0.323 3.800 4.120 0.005 0.000 0.248 425 V C 2.743 178.705 176.094 -0.220 0.000 1.055 425 V CA 2.049 64.269 62.300 -0.135 0.000 1.038 425 V CB -0.672 31.134 31.823 -0.028 0.000 0.651 425 V HN 0.526 nan 8.190 nan 0.000 0.450 426 S N -0.525 115.049 115.700 -0.210 0.000 2.419 426 S HA -0.245 4.228 4.470 0.005 0.000 0.235 426 S C 1.805 176.256 174.600 -0.249 0.000 1.019 426 S CA 1.430 59.506 58.200 -0.206 0.000 0.982 426 S CB -0.261 62.868 63.200 -0.119 0.000 0.789 426 S HN 0.627 nan 8.310 nan 0.000 0.490 427 Q N 0.128 119.722 119.800 -0.344 0.000 2.365 427 Q HA 0.267 4.610 4.340 0.005 0.000 0.203 427 Q C 1.228 177.111 176.000 -0.195 0.000 0.929 427 Q CA 0.608 56.241 55.803 -0.283 0.000 0.948 427 Q CB -0.187 28.323 28.738 -0.381 0.000 1.043 427 Q HN 0.693 nan 8.270 nan 0.000 0.505 428 G N 1.396 110.077 108.800 -0.197 0.000 2.225 428 G HA2 -0.337 3.626 3.960 0.005 0.000 0.264 428 G HA3 -0.337 3.626 3.960 0.005 0.000 0.264 428 G C 0.922 175.749 174.900 -0.123 0.000 1.060 428 G CA 0.392 45.396 45.100 -0.160 0.000 0.833 428 G HN 0.551 nan 8.290 nan 0.000 0.498 429 C N -1.701 117.523 119.300 -0.125 0.000 2.468 429 C HA 0.382 4.845 4.460 0.005 0.000 0.277 429 C C 2.550 177.502 174.990 -0.063 0.000 1.400 429 C CA 0.884 59.850 59.018 -0.088 0.000 1.770 429 C CB -0.963 26.724 27.740 -0.088 0.000 1.905 429 C HN 0.546 nan 8.230 nan 0.000 0.519 430 I N 1.835 122.366 120.570 -0.065 0.000 2.127 430 I HA -0.210 3.963 4.170 0.005 0.000 0.241 430 I C 2.856 178.958 176.117 -0.025 0.000 1.075 430 I CA 2.176 63.457 61.300 -0.032 0.000 1.334 430 I CB -0.459 37.535 38.000 -0.011 0.000 1.040 430 I HN 0.275 nan 8.210 nan 0.000 0.405 431 K N 1.537 121.916 120.400 -0.036 0.000 1.991 431 K HA -0.157 4.166 4.320 0.005 0.000 0.212 431 K C -0.636 175.952 176.600 -0.020 0.000 1.049 431 K CA 1.941 58.213 56.287 -0.025 0.000 0.932 431 K CB -1.572 30.908 32.500 -0.033 0.000 0.717 431 K HN 0.164 nan 8.250 nan 0.000 0.441 432 P HA -0.181 nan 4.420 nan 0.000 0.216 432 P C 1.452 178.746 177.300 -0.011 0.000 1.150 432 P CA 1.440 64.531 63.100 -0.015 0.000 0.837 432 P CB -0.036 31.652 31.700 -0.020 0.000 0.786 433 L N -0.620 120.592 121.223 -0.019 0.000 2.017 433 L HA -0.179 4.164 4.340 0.005 0.000 0.208 433 L C 3.020 179.883 176.870 -0.012 0.000 1.073 433 L CA 1.680 56.508 54.840 -0.020 0.000 0.745 433 L CB -1.158 40.885 42.059 -0.028 0.000 0.894 433 L HN 0.050 nan 8.230 nan 0.000 0.432 434 C N -0.275 119.019 119.300 -0.010 0.000 2.429 434 C HA -0.167 4.296 4.460 0.005 0.000 0.277 434 C C 2.434 177.423 174.990 -0.001 0.000 1.262 434 C CA 0.486 59.499 59.018 -0.007 0.000 1.733 434 C CB -0.852 26.883 27.740 -0.009 0.000 2.010 434 C HN 0.556 nan 8.230 nan 0.000 0.483 435 D N 0.642 121.043 120.400 0.002 0.000 2.149 435 D HA -0.125 4.518 4.640 0.005 0.000 0.198 435 D C 1.888 178.202 176.300 0.023 0.000 0.990 435 D CA 0.955 54.961 54.000 0.010 0.000 0.839 435 D CB -0.555 40.251 40.800 0.010 0.000 0.948 435 D HN 0.347 nan 8.370 nan 0.000 0.460 436 L N 0.964 122.204 121.223 0.027 0.000 2.187 436 L HA -0.119 4.224 4.340 0.005 0.000 0.213 436 L C 2.157 179.057 176.870 0.050 0.000 1.100 436 L CA 1.092 55.964 54.840 0.053 0.000 0.765 436 L CB -0.464 41.620 42.059 0.042 0.000 0.904 436 L HN 0.019 nan 8.230 nan 0.000 0.437 437 L N -0.856 120.382 121.223 0.025 0.000 2.187 437 L HA -0.246 4.097 4.340 0.005 0.000 0.213 437 L C 2.324 179.208 176.870 0.023 0.000 1.100 437 L CA 1.403 56.255 54.840 0.020 0.000 0.765 437 L CB -0.496 41.569 42.059 0.009 0.000 0.904 437 L HN 0.389 nan 8.230 nan 0.000 0.437 438 E N -0.144 120.069 120.200 0.022 0.000 2.358 438 E HA -0.130 4.223 4.350 0.005 0.000 0.195 438 E C 1.910 178.514 176.600 0.008 0.000 1.010 438 E CA 0.996 57.405 56.400 0.015 0.000 0.856 438 E CB 0.237 29.944 29.700 0.012 0.000 0.795 438 E HN 0.698 nan 8.360 nan 0.000 0.504 439 I N -3.907 116.673 120.570 0.016 0.000 4.433 439 I HA 0.343 4.516 4.170 0.005 0.000 0.322 439 I C 0.989 177.075 176.117 -0.052 0.000 1.284 439 I CA -0.425 60.862 61.300 -0.022 0.000 1.269 439 I CB 0.182 38.174 38.000 -0.013 0.000 1.219 439 I HN -0.219 nan 8.210 nan 0.000 0.436 440 A N 2.982 125.843 122.820 0.068 0.000 2.536 440 A HA 0.135 4.458 4.320 0.005 0.000 0.234 440 A C -0.205 177.418 177.584 0.064 0.000 1.076 440 A CA 0.477 52.610 52.037 0.159 0.000 0.769 440 A CB -0.426 18.705 19.000 0.217 0.000 1.020 440 A HN 0.689 nan 8.150 nan 0.000 0.508 441 D N 0.534 121.014 120.400 0.133 0.000 2.371 441 D HA 0.079 4.722 4.640 0.005 0.000 0.242 441 D C 0.801 177.153 176.300 0.086 0.000 1.218 441 D CA -0.361 53.690 54.000 0.085 0.000 0.945 441 D CB 0.387 41.269 40.800 0.138 0.000 1.137 441 D HN 0.403 nan 8.370 nan 0.000 0.464 442 N N 0.106 118.845 118.700 0.064 0.000 2.137 442 N HA -0.205 4.538 4.740 0.005 0.000 0.190 442 N C 1.609 177.153 175.510 0.056 0.000 1.017 442 N CA 0.924 54.006 53.050 0.053 0.000 0.859 442 N CB -0.327 38.188 38.487 0.047 0.000 1.002 442 N HN 0.390 nan 8.380 nan 0.000 0.428 443 R N 1.239 121.790 120.500 0.084 0.000 2.073 443 R HA 0.056 4.399 4.340 0.005 0.000 0.234 443 R C 1.953 178.265 176.300 0.019 0.000 1.134 443 R CA 0.841 56.994 56.100 0.089 0.000 0.952 443 R CB -0.533 29.869 30.300 0.170 0.000 0.850 443 R HN 0.103 nan 8.270 nan 0.000 0.433 444 I N 0.594 121.193 120.570 0.048 0.000 2.493 444 I HA -0.192 3.981 4.170 0.005 0.000 0.254 444 I C 2.146 178.226 176.117 -0.062 0.000 1.160 444 I CA 1.032 62.310 61.300 -0.036 0.000 1.445 444 I CB -0.840 37.210 38.000 0.084 0.000 1.086 444 I HN 0.206 nan 8.210 nan 0.000 0.433 445 I N 0.605 121.171 120.570 -0.006 0.000 2.179 445 I HA -0.303 3.870 4.170 0.005 0.000 0.242 445 I C 2.600 178.688 176.117 -0.049 0.000 1.088 445 I CA 1.436 62.728 61.300 -0.013 0.000 1.357 445 I CB -0.328 37.679 38.000 0.012 0.000 1.051 445 I HN 0.280 nan 8.210 nan 0.000 0.409 446 E N 0.917 121.087 120.200 -0.051 0.000 2.077 446 E HA -0.200 4.153 4.350 0.005 0.000 0.193 446 E C 2.277 178.795 176.600 -0.136 0.000 0.989 446 E CA 1.485 57.847 56.400 -0.064 0.000 0.800 446 E CB 0.146 29.825 29.700 -0.034 0.000 0.746 446 E HN 0.269 nan 8.360 nan 0.000 0.452 447 V N 0.751 120.515 119.914 -0.251 0.000 2.427 447 V HA -0.223 3.900 4.120 0.005 0.000 0.248 447 V C 2.314 178.240 176.094 -0.281 0.000 1.051 447 V CA 2.125 64.171 62.300 -0.423 0.000 1.048 447 V CB -0.589 30.708 31.823 -0.876 0.000 0.666 447 V HN 0.380 nan 8.190 nan 0.000 0.456 448 T N 0.147 114.583 114.554 -0.197 0.000 2.857 448 T HA -0.011 4.342 4.350 0.005 0.000 0.266 448 T C 1.868 176.519 174.700 -0.081 0.000 1.048 448 T CA 1.106 63.132 62.100 -0.123 0.000 1.139 448 T CB -0.181 68.639 68.868 -0.079 0.000 0.874 448 T HN 0.285 nan 8.240 nan 0.000 0.455 449 L N 0.844 122.026 121.223 -0.067 0.000 2.141 449 L HA -0.074 4.269 4.340 0.005 0.000 0.209 449 L C 2.505 179.352 176.870 -0.039 0.000 1.094 449 L CA 0.990 55.808 54.840 -0.036 0.000 0.763 449 L CB -0.476 41.569 42.059 -0.022 0.000 0.908 449 L HN 0.187 nan 8.230 nan 0.000 0.437 450 D N 0.297 120.659 120.400 -0.064 0.000 2.097 450 D HA -0.169 4.474 4.640 0.005 0.000 0.195 450 D C 2.183 178.453 176.300 -0.050 0.000 0.989 450 D CA 1.581 55.548 54.000 -0.055 0.000 0.827 450 D CB 0.190 40.938 40.800 -0.085 0.000 0.966 450 D HN 0.312 nan 8.370 nan 0.000 0.456 451 A N 0.822 123.601 122.820 -0.068 0.000 1.877 451 A HA -0.132 4.191 4.320 0.005 0.000 0.216 451 A C 2.470 180.028 177.584 -0.044 0.000 1.186 451 A CA 0.954 52.958 52.037 -0.054 0.000 0.620 451 A CB -0.843 18.118 19.000 -0.064 0.000 0.822 451 A HN 0.207 nan 8.150 nan 0.000 0.443 452 L N -0.877 120.322 121.223 -0.040 0.000 2.083 452 L HA -0.199 4.144 4.340 0.005 0.000 0.209 452 L C 2.650 179.481 176.870 -0.064 0.000 1.083 452 L CA 1.738 56.558 54.840 -0.034 0.000 0.752 452 L CB -0.473 41.580 42.059 -0.010 0.000 0.899 452 L HN 0.554 nan 8.230 nan 0.000 0.433 453 E N 0.239 120.409 120.200 -0.050 0.000 2.051 453 E HA -0.224 4.129 4.350 0.005 0.000 0.192 453 E C 1.934 178.483 176.600 -0.086 0.000 0.991 453 E CA 1.177 57.540 56.400 -0.061 0.000 0.799 453 E CB 0.124 29.830 29.700 0.010 0.000 0.748 453 E HN 0.462 nan 8.360 nan 0.000 0.449 454 N N 0.661 119.332 118.700 -0.048 0.000 2.104 454 N HA -0.162 4.581 4.740 0.005 0.000 0.190 454 N C 1.963 177.438 175.510 -0.057 0.000 1.024 454 N CA 1.016 54.045 53.050 -0.034 0.000 0.853 454 N CB -0.266 38.211 38.487 -0.017 0.000 1.008 454 N HN 0.278 nan 8.380 nan 0.000 0.424 455 I N 0.771 121.300 120.570 -0.069 0.000 2.286 455 I HA -0.208 3.965 4.170 0.005 0.000 0.248 455 I C 1.998 178.035 176.117 -0.133 0.000 1.115 455 I CA 0.751 62.012 61.300 -0.065 0.000 1.392 455 I CB -0.108 37.870 38.000 -0.037 0.000 1.065 455 I HN 0.061 nan 8.210 nan 0.000 0.418 456 L N 0.236 121.296 121.223 -0.272 0.000 2.109 456 L HA -0.161 4.182 4.340 0.005 0.000 0.207 456 L C 2.520 179.122 176.870 -0.446 0.000 1.086 456 L CA 1.255 55.753 54.840 -0.569 0.000 0.760 456 L CB -0.434 40.901 42.059 -1.208 0.000 0.910 456 L HN 0.133 nan 8.230 nan 0.000 0.437 457 K N 0.116 120.379 120.400 -0.227 0.000 2.057 457 K HA -0.219 4.104 4.320 0.005 0.000 0.207 457 K C 2.109 178.715 176.600 0.010 0.000 1.049 457 K CA 1.931 58.229 56.287 0.019 0.000 0.931 457 K CB -0.246 32.286 32.500 0.054 0.000 0.714 457 K HN 0.271 nan 8.250 nan 0.000 0.440 458 M N -0.249 119.337 119.600 -0.022 0.000 2.175 458 M HA 0.042 4.525 4.480 0.005 0.000 0.264 458 M C 1.943 178.237 176.300 -0.010 0.000 1.063 458 M CA 2.095 57.392 55.300 -0.005 0.000 1.119 458 M CB -0.953 31.646 32.600 -0.001 0.000 1.377 458 M HN 0.006 nan 8.290 nan 0.000 0.415 459 G N -0.224 108.552 108.800 -0.038 0.000 2.422 459 G HA2 -0.221 3.742 3.960 0.005 0.000 0.218 459 G HA3 -0.221 3.742 3.960 0.005 0.000 0.218 459 G C 1.492 176.375 174.900 -0.028 0.000 1.146 459 G CA 1.113 46.186 45.100 -0.045 0.000 0.769 459 G HN 0.562 nan 8.290 nan 0.000 0.547 460 E N 0.945 121.148 120.200 0.005 0.000 2.047 460 E HA 0.075 4.428 4.350 0.005 0.000 0.191 460 E C 2.703 179.319 176.600 0.027 0.000 0.987 460 E CA 1.356 57.788 56.400 0.052 0.000 0.799 460 E CB -0.543 29.268 29.700 0.184 0.000 0.752 460 E HN 0.261 nan 8.360 nan 0.000 0.449 461 A N 0.419 123.255 122.820 0.027 0.000 1.933 461 A HA -0.184 4.139 4.320 0.005 0.000 0.218 461 A C 2.054 179.642 177.584 0.006 0.000 1.175 461 A CA 1.891 53.938 52.037 0.017 0.000 0.628 461 A CB -0.752 18.259 19.000 0.019 0.000 0.814 461 A HN 0.353 nan 8.150 nan 0.000 0.444 462 D N -0.503 119.899 120.400 0.003 0.000 2.144 462 D HA -0.149 4.494 4.640 0.005 0.000 0.200 462 D C 1.959 178.254 176.300 -0.008 0.000 0.978 462 D CA 1.471 55.470 54.000 -0.001 0.000 0.833 462 D CB -0.101 40.699 40.800 -0.001 0.000 0.961 462 D HN 0.489 nan 8.370 nan 0.000 0.470 463 K N 0.474 120.865 120.400 -0.015 0.000 2.002 463 K HA -0.166 4.157 4.320 0.005 0.000 0.209 463 K C 1.908 178.498 176.600 -0.016 0.000 1.048 463 K CA 1.325 57.599 56.287 -0.022 0.000 0.930 463 K CB -0.060 32.423 32.500 -0.029 0.000 0.714 463 K HN 0.176 nan 8.250 nan 0.000 0.438 464 E N 0.065 120.259 120.200 -0.011 0.000 2.077 464 E HA -0.176 4.176 4.350 0.005 0.000 0.193 464 E C 2.006 178.602 176.600 -0.007 0.000 0.989 464 E CA 1.028 57.422 56.400 -0.010 0.000 0.800 464 E CB -0.110 29.586 29.700 -0.007 0.000 0.746 464 E HN 0.444 nan 8.360 nan 0.000 0.452 465 A N 2.016 124.833 122.820 -0.004 0.000 1.873 465 A HA -0.170 4.153 4.320 0.005 0.000 0.215 465 A C 1.960 179.542 177.584 -0.003 0.000 1.186 465 A CA 1.429 53.465 52.037 -0.002 0.000 0.616 465 A CB -0.355 18.646 19.000 0.001 0.000 0.823 465 A HN 0.219 nan 8.150 nan 0.000 0.442 466 R N -1.310 119.187 120.500 -0.004 0.000 2.586 466 R HA 0.424 4.767 4.340 0.005 0.000 0.336 466 R C 0.685 176.981 176.300 -0.008 0.000 1.060 466 R CA 0.253 56.350 56.100 -0.005 0.000 1.079 466 R CB -0.656 29.642 30.300 -0.002 0.000 1.317 466 R HN 0.660 nan 8.270 nan 0.000 0.568 467 G N 2.006 110.800 108.800 -0.010 0.000 2.359 467 G HA2 -0.266 3.697 3.960 0.005 0.000 0.298 467 G HA3 -0.266 3.697 3.960 0.005 0.000 0.298 467 G C -0.172 174.718 174.900 -0.016 0.000 1.030 467 G CA 0.073 45.166 45.100 -0.013 0.000 1.149 467 G HN 0.291 nan 8.290 nan 0.000 0.512 468 L N -0.416 120.794 121.223 -0.021 0.000 2.416 468 L HA 0.389 4.732 4.340 0.005 0.000 0.262 468 L C 1.533 178.385 176.870 -0.031 0.000 1.093 468 L CA -1.288 53.535 54.840 -0.027 0.000 0.801 468 L CB 0.638 42.676 42.059 -0.036 0.000 1.191 468 L HN 0.117 nan 8.230 nan 0.000 0.459 469 N N 1.318 119.997 118.700 -0.035 0.000 2.207 469 N HA 0.064 4.807 4.740 0.005 0.000 0.182 469 N C 0.153 175.636 175.510 -0.045 0.000 1.020 469 N CA 1.005 54.034 53.050 -0.035 0.000 0.858 469 N CB 0.305 38.773 38.487 -0.032 0.000 0.991 469 N HN 0.550 nan 8.380 nan 0.000 0.427 470 I N -2.869 117.666 120.570 -0.060 0.000 3.042 470 I HA 0.404 4.577 4.170 0.005 0.000 0.310 470 I C -0.538 175.521 176.117 -0.096 0.000 1.117 470 I CA -1.038 60.217 61.300 -0.075 0.000 1.003 470 I CB 1.933 39.884 38.000 -0.081 0.000 1.228 470 I HN -0.293 nan 8.210 nan 0.000 0.443 471 N N 2.789 121.426 118.700 -0.104 0.000 2.405 471 N HA 0.072 4.815 4.740 0.005 0.000 0.260 471 N C 0.541 175.935 175.510 -0.194 0.000 1.152 471 N CA 0.313 53.291 53.050 -0.119 0.000 0.948 471 N CB 0.793 39.219 38.487 -0.102 0.000 1.111 471 N HN 0.728 nan 8.380 nan 0.000 0.485 472 E N 2.623 122.678 120.200 -0.242 0.000 2.153 472 E HA -0.157 4.196 4.350 0.005 0.000 0.194 472 E C 0.671 176.880 176.600 -0.651 0.000 0.988 472 E CA 0.897 57.008 56.400 -0.482 0.000 0.811 472 E CB 0.138 29.567 29.700 -0.451 0.000 0.746 472 E HN 0.588 nan 8.360 nan 0.000 0.466 473 N N 0.956 119.488 118.700 -0.280 0.000 2.270 473 N HA -0.076 4.667 4.740 0.005 0.000 0.181 473 N C 1.686 177.181 175.510 -0.026 0.000 1.016 473 N CA 1.096 54.114 53.050 -0.054 0.000 0.870 473 N CB -0.214 38.278 38.487 0.008 0.000 0.979 473 N HN 0.138 nan 8.380 nan 0.000 0.431 474 A N 0.738 123.488 122.820 -0.116 0.000 1.930 474 A HA -0.156 4.167 4.320 0.005 0.000 0.217 474 A C 2.018 179.668 177.584 0.111 0.000 1.175 474 A CA 1.724 53.728 52.037 -0.055 0.000 0.627 474 A CB -0.665 18.136 19.000 -0.333 0.000 0.815 474 A HN 0.264 nan 8.150 nan 0.000 0.443 475 D N -1.629 118.735 120.400 -0.061 0.000 2.144 475 D HA -0.110 4.533 4.640 0.005 0.000 0.200 475 D C 1.533 177.881 176.300 0.081 0.000 0.978 475 D CA 1.134 55.114 54.000 -0.032 0.000 0.833 475 D CB -0.141 40.553 40.800 -0.178 0.000 0.961 475 D HN 0.343 nan 8.370 nan 0.000 0.470 476 F N 0.539 120.518 119.950 0.049 0.000 2.134 476 F HA -0.012 4.517 4.527 0.004 0.000 0.299 476 F C 2.206 178.031 175.800 0.041 0.000 1.097 476 F CA 0.550 58.568 58.000 0.030 0.000 1.264 476 F CB -0.775 38.230 39.000 0.009 0.000 1.001 476 F HN 0.069 nan 8.300 nan 0.000 0.479 477 I N -0.225 120.509 120.570 0.273 0.000 2.226 477 I HA -0.283 3.890 4.170 0.005 0.000 0.245 477 I C 2.495 178.678 176.117 0.110 0.000 1.100 477 I CA 1.584 62.991 61.300 0.178 0.000 1.374 477 I CB -0.440 37.697 38.000 0.227 0.000 1.057 477 I HN 0.181 nan 8.210 nan 0.000 0.413 478 E N 1.240 121.534 120.200 0.156 0.000 2.072 478 E HA -0.278 4.075 4.350 0.005 0.000 0.191 478 E C 2.231 178.866 176.600 0.059 0.000 0.985 478 E CA 1.126 57.569 56.400 0.071 0.000 0.801 478 E CB 0.057 29.843 29.700 0.143 0.000 0.750 478 E HN 0.292 nan 8.360 nan 0.000 0.452 479 K N 0.060 120.522 120.400 0.103 0.000 2.097 479 K HA -0.110 4.213 4.320 0.005 0.000 0.206 479 K C 1.775 178.408 176.600 0.056 0.000 1.049 479 K CA 1.188 57.528 56.287 0.088 0.000 0.933 479 K CB -0.114 32.473 32.500 0.144 0.000 0.717 479 K HN 0.121 nan 8.250 nan 0.000 0.442 480 A N 0.067 122.921 122.820 0.057 0.000 2.206 480 A HA 0.155 4.478 4.320 0.005 0.000 0.211 480 A C 1.343 178.930 177.584 0.004 0.000 1.158 480 A CA 0.948 52.999 52.037 0.023 0.000 0.761 480 A CB -0.436 18.577 19.000 0.021 0.000 0.801 480 A HN 0.592 nan 8.150 nan 0.000 0.473 481 G N -2.322 106.477 108.800 -0.002 0.000 2.143 481 G HA2 -0.168 3.795 3.960 0.005 0.000 0.249 481 G HA3 -0.168 3.795 3.960 0.005 0.000 0.249 481 G C 1.119 175.994 174.900 -0.042 0.000 0.981 481 G CA 0.534 45.619 45.100 -0.025 0.000 0.665 481 G HN 1.256 nan 8.290 nan 0.000 0.528 482 G N -0.202 108.572 108.800 -0.043 0.000 2.511 482 G HA2 0.159 4.122 3.960 0.005 0.000 0.217 482 G HA3 0.159 4.122 3.960 0.005 0.000 0.217 482 G C 1.547 176.363 174.900 -0.140 0.000 1.133 482 G CA 1.373 46.437 45.100 -0.060 0.000 0.792 482 G HN 0.576 nan 8.290 nan 0.000 0.539 483 M N 0.438 119.893 119.600 -0.241 0.000 2.117 483 M HA -0.049 4.434 4.480 0.005 0.000 0.262 483 M C 2.282 178.446 176.300 -0.228 0.000 1.065 483 M CA 1.313 56.326 55.300 -0.479 0.000 1.114 483 M CB -0.021 32.186 32.600 -0.655 0.000 1.361 483 M HN 0.097 nan 8.290 nan 0.000 0.408 484 E N 0.733 120.851 120.200 -0.138 0.000 2.106 484 E HA -0.185 4.168 4.350 0.005 0.000 0.192 484 E C 1.848 178.462 176.600 0.025 0.000 0.984 484 E CA 1.307 57.671 56.400 -0.060 0.000 0.806 484 E CB -0.433 29.221 29.700 -0.076 0.000 0.750 484 E HN 0.591 nan 8.360 nan 0.000 0.458 485 K N 0.406 120.800 120.400 -0.010 0.000 2.097 485 K HA 0.012 4.335 4.320 0.005 0.000 0.205 485 K C 2.294 178.906 176.600 0.020 0.000 1.050 485 K CA 0.760 57.053 56.287 0.010 0.000 0.938 485 K CB -0.055 32.441 32.500 -0.006 0.000 0.718 485 K HN 0.086 nan 8.250 nan 0.000 0.442 486 I N -0.060 120.506 120.570 -0.008 0.000 2.286 486 I HA -0.216 3.957 4.170 0.005 0.000 0.245 486 I C 2.091 178.219 176.117 0.018 0.000 1.104 486 I CA 0.871 62.165 61.300 -0.010 0.000 1.397 486 I CB -0.182 37.791 38.000 -0.046 0.000 1.072 486 I HN 0.044 nan 8.210 nan 0.000 0.417 487 F N 2.407 122.300 119.950 -0.094 0.000 2.091 487 F HA -0.293 4.237 4.527 0.005 0.000 0.299 487 F C 2.288 178.086 175.800 -0.002 0.000 1.103 487 F CA 1.777 59.744 58.000 -0.056 0.000 1.228 487 F CB -0.297 38.655 39.000 -0.080 0.000 0.984 487 F HN 0.106 nan 8.300 nan 0.000 0.477 488 N N -0.362 118.480 118.700 0.237 0.000 2.443 488 N HA -0.171 4.572 4.740 0.005 0.000 0.184 488 N C 1.697 177.252 175.510 0.075 0.000 1.037 488 N CA 1.253 54.402 53.050 0.164 0.000 0.896 488 N CB -0.947 37.612 38.487 0.121 0.000 0.959 488 N HN 0.332 nan 8.380 nan 0.000 0.442 489 C N 0.736 120.059 119.300 0.038 0.000 2.472 489 C HA 0.015 4.478 4.460 0.005 0.000 0.278 489 C C 2.243 177.272 174.990 0.066 0.000 1.447 489 C CA 0.043 59.083 59.018 0.036 0.000 1.773 489 C CB -0.933 26.818 27.740 0.018 0.000 1.793 489 C HN 0.498 nan 8.230 nan 0.000 0.544 490 Q N 0.075 119.899 119.800 0.040 0.000 2.369 490 Q HA -0.195 4.148 4.340 0.005 0.000 0.206 490 Q C 2.147 178.302 176.000 0.258 0.000 0.963 490 Q CA 0.731 56.669 55.803 0.224 0.000 0.894 490 Q CB -0.197 28.562 28.738 0.035 0.000 0.965 490 Q HN 0.739 nan 8.270 nan 0.000 0.475 491 Q N 0.886 120.750 119.800 0.106 0.000 2.378 491 Q HA -0.054 4.289 4.340 0.005 0.000 0.205 491 Q C 0.423 176.437 176.000 0.024 0.000 0.954 491 Q CA -0.059 55.776 55.803 0.052 0.000 0.901 491 Q CB 0.290 29.061 28.738 0.055 0.000 0.981 491 Q HN 0.174 nan 8.270 nan 0.000 0.483 492 N N 1.705 120.438 118.700 0.055 0.000 2.454 492 N HA -0.125 4.618 4.740 0.005 0.000 0.260 492 N C 0.358 175.872 175.510 0.006 0.000 1.218 492 N CA 0.445 53.516 53.050 0.036 0.000 0.904 492 N CB 1.206 39.727 38.487 0.056 0.000 1.065 492 N HN 0.352 nan 8.380 nan 0.000 0.462 493 E N 2.907 123.095 120.200 -0.019 0.000 2.338 493 E HA -0.183 4.170 4.350 0.005 0.000 0.197 493 E C -0.077 176.506 176.600 -0.027 0.000 1.007 493 E CA 0.245 56.616 56.400 -0.048 0.000 0.849 493 E CB 0.056 29.729 29.700 -0.045 0.000 0.774 493 E HN 0.583 nan 8.360 nan 0.000 0.506 494 N N 1.087 119.791 118.700 0.007 0.000 2.452 494 N HA -0.099 4.644 4.740 0.005 0.000 0.266 494 N C 0.572 176.115 175.510 0.054 0.000 1.209 494 N CA 0.163 53.226 53.050 0.022 0.000 0.929 494 N CB 0.807 39.313 38.487 0.031 0.000 1.063 494 N HN 0.067 nan 8.380 nan 0.000 0.472 495 D N 3.463 123.888 120.400 0.042 0.000 2.104 495 D HA -0.186 4.457 4.640 0.005 0.000 0.194 495 D C 0.914 177.276 176.300 0.103 0.000 0.994 495 D CA 1.401 55.448 54.000 0.079 0.000 0.830 495 D CB 0.338 41.159 40.800 0.035 0.000 0.959 495 D HN 0.584 nan 8.370 nan 0.000 0.452 496 K N 0.126 120.563 120.400 0.061 0.000 2.057 496 K HA -0.109 4.214 4.320 0.005 0.000 0.207 496 K C 2.445 179.075 176.600 0.050 0.000 1.049 496 K CA 0.815 57.130 56.287 0.047 0.000 0.931 496 K CB 0.021 32.542 32.500 0.036 0.000 0.714 496 K HN 0.279 nan 8.250 nan 0.000 0.440 497 I N 0.078 120.685 120.570 0.062 0.000 2.179 497 I HA -0.303 3.870 4.170 0.005 0.000 0.242 497 I C 2.462 178.625 176.117 0.076 0.000 1.088 497 I CA 1.229 62.563 61.300 0.056 0.000 1.357 497 I CB -0.385 37.650 38.000 0.057 0.000 1.051 497 I HN 0.133 nan 8.210 nan 0.000 0.409 498 Y N 2.200 122.496 120.300 -0.006 0.000 2.070 498 Y HA -0.302 4.251 4.550 0.005 0.000 0.280 498 Y C 2.466 178.380 175.900 0.022 0.000 1.148 498 Y CA 1.844 59.940 58.100 -0.007 0.000 1.125 498 Y CB -0.484 37.958 38.460 -0.031 0.000 0.975 498 Y HN 0.175 nan 8.280 nan 0.000 0.492 499 E N 0.097 120.222 120.200 -0.125 0.000 2.118 499 E HA -0.229 4.124 4.350 0.005 0.000 0.195 499 E C 2.145 178.688 176.600 -0.095 0.000 0.992 499 E CA 1.528 57.816 56.400 -0.187 0.000 0.804 499 E CB -0.160 29.515 29.700 -0.041 0.000 0.741 499 E HN 0.538 nan 8.360 nan 0.000 0.458 500 K N 0.487 120.861 120.400 -0.044 0.000 2.025 500 K HA -0.065 4.258 4.320 0.005 0.000 0.207 500 K C 2.283 178.872 176.600 -0.018 0.000 1.049 500 K CA 0.987 57.267 56.287 -0.011 0.000 0.933 500 K CB -0.136 32.365 32.500 0.002 0.000 0.714 500 K HN 0.038 nan 8.250 nan 0.000 0.438 501 A N 0.810 123.598 122.820 -0.053 0.000 1.902 501 A HA -0.213 4.110 4.320 0.005 0.000 0.217 501 A C 2.063 179.580 177.584 -0.112 0.000 1.181 501 A CA 1.302 53.299 52.037 -0.066 0.000 0.623 501 A CB -0.764 18.189 19.000 -0.079 0.000 0.818 501 A HN 0.403 nan 8.150 nan 0.000 0.443 502 Y N 0.641 120.737 120.300 -0.340 0.000 2.114 502 Y HA -0.250 4.303 4.550 0.005 0.000 0.284 502 Y C 2.449 178.246 175.900 -0.172 0.000 1.143 502 Y CA 2.508 60.391 58.100 -0.363 0.000 1.135 502 Y CB -0.240 37.858 38.460 -0.604 0.000 0.980 502 Y HN 0.340 nan 8.280 nan 0.000 0.499 503 K N 0.328 120.752 120.400 0.040 0.000 2.032 503 K HA -0.213 4.110 4.320 0.005 0.000 0.209 503 K C 1.995 178.601 176.600 0.009 0.000 1.048 503 K CA 2.230 58.532 56.287 0.024 0.000 0.927 503 K CB -0.479 32.054 32.500 0.055 0.000 0.712 503 K HN 0.475 nan 8.250 nan 0.000 0.441 504 I N 1.112 121.732 120.570 0.083 0.000 2.127 504 I HA -0.307 3.866 4.170 0.005 0.000 0.241 504 I C 2.292 178.584 176.117 0.292 0.000 1.075 504 I CA 0.893 62.342 61.300 0.249 0.000 1.334 504 I CB -0.271 37.855 38.000 0.210 0.000 1.040 504 I HN 0.233 nan 8.210 nan 0.000 0.405 505 I N 0.641 121.293 120.570 0.135 0.000 2.163 505 I HA -0.248 3.925 4.170 0.005 0.000 0.243 505 I C 2.491 178.641 176.117 0.056 0.000 1.085 505 I CA 1.704 63.106 61.300 0.171 0.000 1.347 505 I CB -1.205 36.764 38.000 -0.051 0.000 1.044 505 I HN 0.333 nan 8.210 nan 0.000 0.408 506 E N -0.097 119.987 120.200 -0.193 0.000 2.285 506 E HA -0.074 4.279 4.350 0.005 0.000 0.194 506 E C 2.020 178.512 176.600 -0.180 0.000 0.997 506 E CA 0.877 57.139 56.400 -0.231 0.000 0.845 506 E CB -0.118 29.333 29.700 -0.416 0.000 0.782 506 E HN 0.464 nan 8.360 nan 0.000 0.491 507 T N -0.386 114.042 114.554 -0.210 0.000 3.010 507 T HA 0.006 4.359 4.350 0.005 0.000 0.252 507 T C 1.017 175.333 174.700 -0.640 0.000 1.047 507 T CA 0.651 62.477 62.100 -0.455 0.000 1.140 507 T CB -0.023 68.457 68.868 -0.646 0.000 0.885 507 T HN 0.201 nan 8.240 nan 0.000 0.464 508 Y N -1.261 118.920 120.300 -0.198 0.000 2.453 508 Y HA 0.436 4.990 4.550 0.006 0.000 0.247 508 Y C 0.539 175.958 175.900 -0.801 0.000 1.124 508 Y CA -0.587 57.212 58.100 -0.500 0.000 1.243 508 Y CB 0.574 38.630 38.460 -0.673 0.000 1.213 508 Y HN 0.121 nan 8.280 nan 0.000 0.523 509 F N -0.584 119.414 119.950 0.080 0.000 2.815 509 F HA 0.436 4.966 4.527 0.004 0.000 0.323 509 F C 1.178 176.989 175.800 0.019 0.000 1.151 509 F CA -0.902 57.131 58.000 0.055 0.000 1.191 509 F CB 0.324 39.372 39.000 0.080 0.000 1.069 509 F HN -0.111 nan 8.300 nan 0.000 0.514 510 G N 0.576 109.423 108.800 0.078 0.000 2.432 510 G HA2 0.216 4.179 3.960 0.005 0.000 0.257 510 G HA3 0.216 4.179 3.960 0.005 0.000 0.257 510 G C -0.174 174.746 174.900 0.033 0.000 1.238 510 G CA -0.351 44.772 45.100 0.039 0.000 0.838 510 G HN 0.253 nan 8.290 nan 0.000 0.547 511 E N 0.863 121.084 120.200 0.035 0.000 2.493 511 E HA 0.199 4.552 4.350 0.005 0.000 0.255 511 E C -0.100 176.503 176.600 0.005 0.000 0.999 511 E CA 0.955 57.369 56.400 0.024 0.000 0.934 511 E CB 0.320 30.033 29.700 0.022 0.000 0.940 511 E HN 0.539 nan 8.360 nan 0.000 0.473 512 E N 1.846 122.046 120.200 0.000 0.000 2.650 512 E HA -0.031 4.322 4.350 0.005 0.000 0.297 512 E C -0.060 176.532 176.600 -0.013 0.000 1.131 512 E CA -0.387 56.007 56.400 -0.011 0.000 0.913 512 E CB 0.814 30.500 29.700 -0.023 0.000 1.181 512 E HN 0.442 nan 8.360 nan 0.000 0.440 513 E N 0.467 120.659 120.200 -0.014 0.000 2.240 513 E HA -0.343 4.010 4.350 0.005 0.000 0.236 513 E C 0.598 177.186 176.600 -0.019 0.000 1.085 513 E CA 2.409 58.800 56.400 -0.015 0.000 0.979 513 E CB -0.140 29.550 29.700 -0.017 0.000 0.845 513 E HN 0.699 nan 8.360 nan 0.000 0.483 514 D N 0.000 120.383 120.400 -0.028 0.000 6.856 514 D HA 0.000 4.643 4.640 0.005 0.000 0.175 514 D CA 0.000 nan 54.000 nan 0.000 0.868 514 D CB 0.000 nan 40.800 nan 0.000 0.688 514 D HN 0.000 nan 8.370 nan 0.000 0.683