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 1gu7_1_B DATA FIRST_RESID 23 DATA SEQUENCE MITAQAVLYT QHGEPKDVLF TQSFEIDDDN LAPNEVIVKT LGSPVNPSDI DATA SEQUENCE NQIQGVYPSK PAKTTGFGTT EPAAPCGNEG LFEVIKVGSN VSSLEAGDWV DATA SEQUENCE IPSHVNFGTW RTHALGNDDD FIKLPNPAQS KANGKPNGLT INQGATISVN DATA SEQUENCE PLTAYLMLTH YVKLTPGKDW FIQNGGTSAV GKYASQIGKL LNFNSISVIR DATA SEQUENCE DRPNLDEVVA SLKELGATQV ITEDQNNSRE FGPTIKEWIK QSGGEAKLAL DATA SEQUENCE NCVGGKSSTG IARKLNNNGL MLTYGGMSFQ PVTIPTSLYI FKNFTSAGFW DATA SEQUENCE VTELLKNNKE LKTSTLNQII AWYEEGKLTD AKSIETLYDG TKPLHELYQD DATA SEQUENCE GVANSKDGKQ LITY 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.258 176.300 -0.071 0.000 1.140 23 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 23 M CB 0.000 32.581 32.600 -0.033 0.000 1.302 24 I N 2.182 122.681 120.570 -0.119 0.000 2.509 24 I HA 0.549 4.718 4.170 -0.000 0.000 0.293 24 I C -0.529 175.427 176.117 -0.268 0.000 1.020 24 I CA -0.704 60.470 61.300 -0.209 0.000 1.088 24 I CB 2.550 40.365 38.000 -0.309 0.000 1.267 24 I HN 0.605 nan 8.210 nan 0.000 0.430 25 T N 5.239 119.640 114.554 -0.255 0.000 2.749 25 T HA 0.695 5.044 4.350 -0.000 0.000 0.287 25 T C -0.148 174.345 174.700 -0.344 0.000 0.970 25 T CA -0.435 61.519 62.100 -0.243 0.000 0.980 25 T CB 1.336 70.143 68.868 -0.102 0.000 0.924 25 T HN 0.673 nan 8.240 nan 0.000 0.456 26 A N 3.409 125.903 122.820 -0.545 0.000 2.387 26 A HA 0.847 5.167 4.320 -0.000 0.000 0.303 26 A C -0.931 176.509 177.584 -0.240 0.000 1.145 26 A CA -0.853 50.889 52.037 -0.492 0.000 0.801 26 A CB 1.274 19.720 19.000 -0.924 0.000 1.342 26 A HN 0.573 nan 8.150 nan 0.000 0.440 27 Q N -0.408 119.457 119.800 0.108 0.000 2.365 27 Q HA 0.704 5.044 4.340 -0.000 0.000 0.269 27 Q C -0.883 175.321 176.000 0.339 0.000 1.061 27 Q CA -0.506 55.444 55.803 0.245 0.000 0.816 27 Q CB 2.122 30.960 28.738 0.166 0.000 1.325 27 Q HN 1.027 nan 8.270 nan 0.000 0.446 28 A N 1.420 124.383 122.820 0.239 0.000 2.414 28 A HA 0.674 4.994 4.320 -0.000 0.000 0.306 28 A C -0.804 176.643 177.584 -0.228 0.000 1.054 28 A CA -0.617 51.387 52.037 -0.055 0.000 0.724 28 A CB 1.491 20.173 19.000 -0.530 0.000 1.267 28 A HN 0.390 nan 8.150 nan 0.000 0.418 29 V N 3.474 123.271 119.914 -0.195 0.000 2.432 29 V HA 0.432 4.552 4.120 -0.000 0.000 0.271 29 V C -0.011 175.837 176.094 -0.410 0.000 1.046 29 V CA 0.289 62.478 62.300 -0.185 0.000 0.945 29 V CB 0.132 31.984 31.823 0.048 0.000 0.992 29 V HN 0.714 nan 8.190 nan 0.000 0.471 30 L N 5.415 126.224 121.223 -0.690 0.000 2.277 30 L HA 0.770 5.110 4.340 -0.000 0.000 0.254 30 L C -1.133 175.333 176.870 -0.674 0.000 1.044 30 L CA -1.069 53.271 54.840 -0.833 0.000 0.842 30 L CB 2.374 43.755 42.059 -1.130 0.000 1.422 30 L HN 0.722 nan 8.230 nan 0.000 0.422 31 Y N -2.992 117.071 120.300 -0.395 0.000 2.552 31 Y HA 0.486 5.035 4.550 -0.000 0.000 0.337 31 Y C 0.202 176.127 175.900 0.041 0.000 1.094 31 Y CA -0.708 57.360 58.100 -0.054 0.000 1.028 31 Y CB 1.249 39.666 38.460 -0.070 0.000 1.321 31 Y HN 0.525 nan 8.280 nan 0.000 0.456 32 T N -1.825 112.902 114.554 0.288 0.000 3.022 32 T HA 0.181 4.531 4.350 -0.000 0.000 0.250 32 T C 0.010 174.771 174.700 0.102 0.000 1.060 32 T CA 0.658 62.831 62.100 0.122 0.000 1.013 32 T CB -0.007 68.929 68.868 0.115 0.000 0.982 32 T HN 0.813 nan 8.240 nan 0.000 0.508 33 Q N 0.023 119.942 119.800 0.199 0.000 2.377 33 Q HA 0.359 4.699 4.340 -0.000 0.000 0.279 33 Q C -1.457 174.611 176.000 0.114 0.000 1.049 33 Q CA -1.054 54.824 55.803 0.126 0.000 0.825 33 Q CB 1.093 29.888 28.738 0.096 0.000 1.401 33 Q HN 0.235 nan 8.270 nan 0.000 0.404 34 H N 0.328 119.476 119.070 0.130 0.000 2.771 34 H HA 0.592 5.148 4.556 -0.000 0.000 0.364 34 H C 0.415 175.707 175.328 -0.061 0.000 1.133 34 H CA 1.514 57.529 56.048 -0.054 0.000 1.423 34 H CB 1.444 31.199 29.762 -0.011 0.000 1.425 34 H HN 0.940 nan 8.280 nan 0.000 0.606 35 G N 1.217 110.026 108.800 0.015 0.000 2.317 35 G HA2 0.005 3.965 3.960 -0.000 0.000 0.293 35 G HA3 0.005 3.965 3.960 -0.000 0.000 0.293 35 G C -1.229 173.659 174.900 -0.021 0.000 1.287 35 G CA -0.822 44.285 45.100 0.011 0.000 0.850 35 G HN 0.382 nan 8.290 nan 0.000 0.515 36 E N 0.616 120.820 120.200 0.007 0.000 2.360 36 E HA 0.234 4.584 4.350 -0.000 0.000 0.269 36 E C -1.538 175.079 176.600 0.028 0.000 1.022 36 E CA -1.520 54.891 56.400 0.017 0.000 0.887 36 E CB 1.563 31.282 29.700 0.033 0.000 0.990 36 E HN 0.044 nan 8.360 nan 0.000 0.426 37 P HA -0.249 nan 4.420 nan 0.000 0.216 37 P C 1.227 178.602 177.300 0.123 0.000 1.154 37 P CA 2.066 65.224 63.100 0.096 0.000 0.865 37 P CB 0.146 31.938 31.700 0.154 0.000 0.789 38 K N -1.266 119.196 120.400 0.102 0.000 2.280 38 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 38 K C 0.996 177.661 176.600 0.108 0.000 1.047 38 K CA 1.649 57.999 56.287 0.105 0.000 0.942 38 K CB -0.481 32.064 32.500 0.075 0.000 0.739 38 K HN 0.135 nan 8.250 nan 0.000 0.457 39 D N 0.912 121.367 120.400 0.090 0.000 2.394 39 D HA -0.049 4.591 4.640 -0.000 0.000 0.226 39 D C 1.965 178.323 176.300 0.098 0.000 0.990 39 D CA 1.213 55.263 54.000 0.083 0.000 0.902 39 D CB 0.527 41.363 40.800 0.059 0.000 1.038 39 D HN 0.250 nan 8.370 nan 0.000 0.499 40 V N -1.005 118.968 119.914 0.098 0.000 3.590 40 V HA 0.269 4.388 4.120 -0.000 0.000 0.265 40 V C 0.862 177.082 176.094 0.210 0.000 1.239 40 V CA -0.120 62.259 62.300 0.131 0.000 1.117 40 V CB -0.372 31.497 31.823 0.078 0.000 0.818 40 V HN -0.092 nan 8.190 nan 0.000 0.451 41 L N 2.108 123.441 121.223 0.185 0.000 2.395 41 L HA 0.603 4.942 4.340 -0.000 0.000 0.269 41 L C -0.102 176.788 176.870 0.032 0.000 1.133 41 L CA -0.350 54.586 54.840 0.159 0.000 0.812 41 L CB 1.008 43.205 42.059 0.229 0.000 1.125 41 L HN 0.501 nan 8.230 nan 0.000 0.452 42 F N -1.136 118.653 119.950 -0.268 0.000 2.745 42 F HA 0.668 5.195 4.527 -0.000 0.000 0.316 42 F C -0.770 174.847 175.800 -0.304 0.000 1.155 42 F CA -0.870 56.765 58.000 -0.608 0.000 0.937 42 F CB 1.578 40.397 39.000 -0.301 0.000 1.361 42 F HN 0.151 nan 8.300 nan 0.000 0.472 43 T N 1.357 115.907 114.554 -0.006 0.000 2.797 43 T HA 0.485 4.835 4.350 -0.000 0.000 0.279 43 T C -1.274 173.548 174.700 0.203 0.000 0.991 43 T CA -0.439 61.716 62.100 0.093 0.000 0.979 43 T CB 1.481 70.524 68.868 0.292 0.000 0.943 43 T HN 0.701 nan 8.240 nan 0.000 0.444 44 Q N 1.772 121.627 119.800 0.092 0.000 2.331 44 Q HA 0.545 4.885 4.340 -0.000 0.000 0.267 44 Q C -0.883 175.285 176.000 0.280 0.000 1.006 44 Q CA -0.344 55.581 55.803 0.204 0.000 0.818 44 Q CB 1.286 30.098 28.738 0.122 0.000 1.276 44 Q HN 0.597 nan 8.270 nan 0.000 0.450 45 S N 4.188 120.054 115.700 0.276 0.000 2.537 45 S HA 0.745 5.214 4.470 -0.000 0.000 0.275 45 S C -0.914 173.906 174.600 0.367 0.000 1.272 45 S CA -0.418 57.940 58.200 0.262 0.000 1.050 45 S CB 0.049 63.347 63.200 0.163 0.000 0.961 45 S HN 0.513 nan 8.310 nan 0.000 0.496 46 F N -0.336 119.688 119.950 0.123 0.000 2.645 46 F HA 0.683 5.210 4.527 -0.000 0.000 0.310 46 F C -0.792 175.048 175.800 0.067 0.000 1.102 46 F CA -1.158 56.913 58.000 0.118 0.000 0.952 46 F CB 1.144 40.268 39.000 0.206 0.000 1.326 46 F HN 0.351 nan 8.300 nan 0.000 0.456 47 E N 2.303 122.561 120.200 0.098 0.000 2.202 47 E HA 0.630 4.979 4.350 -0.000 0.000 0.272 47 E C -1.145 175.459 176.600 0.006 0.000 0.951 47 E CA -0.903 55.469 56.400 -0.046 0.000 0.813 47 E CB 2.950 32.650 29.700 0.000 0.000 1.151 47 E HN 0.559 nan 8.360 nan 0.000 0.398 48 I N 1.783 122.301 120.570 -0.087 0.000 2.447 48 I HA 0.128 4.298 4.170 -0.000 0.000 0.287 48 I C -0.673 175.424 176.117 -0.033 0.000 1.023 48 I CA -0.794 60.493 61.300 -0.022 0.000 1.083 48 I CB 1.724 39.696 38.000 -0.046 0.000 1.245 48 I HN 0.379 nan 8.210 nan 0.000 0.434 49 D N 6.272 126.670 120.400 -0.003 0.000 2.422 49 D HA 0.036 4.676 4.640 -0.000 0.000 0.227 49 D C 0.807 177.105 176.300 -0.003 0.000 1.190 49 D CA -0.236 53.760 54.000 -0.007 0.000 0.905 49 D CB 0.745 41.545 40.800 0.001 0.000 1.034 49 D HN 0.493 nan 8.370 nan 0.000 0.507 50 D N 1.824 122.218 120.400 -0.010 0.000 2.378 50 D HA -0.124 4.516 4.640 -0.000 0.000 0.227 50 D C 0.177 176.478 176.300 0.003 0.000 1.012 50 D CA 0.170 54.170 54.000 -0.001 0.000 0.905 50 D CB 0.341 41.139 40.800 -0.005 0.000 0.895 50 D HN 0.315 nan 8.370 nan 0.000 0.532 51 D N 0.167 120.567 120.400 0.001 0.000 2.369 51 D HA -0.007 4.633 4.640 -0.000 0.000 0.211 51 D C 0.282 176.584 176.300 0.004 0.000 1.077 51 D CA 0.032 54.033 54.000 0.002 0.000 0.842 51 D CB 0.141 40.942 40.800 0.001 0.000 0.947 51 D HN 0.305 nan 8.370 nan 0.000 0.509 52 N N 0.937 119.641 118.700 0.006 0.000 2.610 52 N HA 0.116 4.856 4.740 -0.000 0.000 0.307 52 N C -0.614 174.902 175.510 0.010 0.000 1.813 52 N CA -0.112 52.942 53.050 0.007 0.000 0.901 52 N CB 0.795 39.285 38.487 0.005 0.000 1.354 52 N HN -0.020 nan 8.380 nan 0.000 0.491 53 L N 1.626 122.857 121.223 0.013 0.000 2.380 53 L HA 0.334 4.674 4.340 -0.000 0.000 0.273 53 L C 1.026 177.905 176.870 0.016 0.000 1.138 53 L CA -0.328 54.522 54.840 0.018 0.000 0.832 53 L CB 1.012 43.083 42.059 0.020 0.000 1.124 53 L HN 0.191 nan 8.230 nan 0.000 0.454 54 A N 5.329 128.159 122.820 0.018 0.000 2.346 54 A HA 0.302 4.622 4.320 -0.000 0.000 0.252 54 A C -1.575 176.019 177.584 0.016 0.000 1.089 54 A CA -1.058 50.987 52.037 0.014 0.000 0.797 54 A CB -0.130 18.879 19.000 0.014 0.000 1.047 54 A HN 0.633 nan 8.150 nan 0.000 0.494 55 P HA -0.123 nan 4.420 nan 0.000 0.216 55 P C 0.568 177.879 177.300 0.017 0.000 1.150 55 P CA 1.451 64.558 63.100 0.013 0.000 0.843 55 P CB 0.126 31.831 31.700 0.009 0.000 0.787 56 N N -1.148 117.565 118.700 0.021 0.000 2.214 56 N HA 0.071 4.810 4.740 -0.000 0.000 0.214 56 N C 0.218 175.755 175.510 0.045 0.000 1.132 56 N CA 0.224 53.291 53.050 0.028 0.000 0.856 56 N CB 0.394 38.895 38.487 0.023 0.000 1.020 56 N HN 0.366 nan 8.380 nan 0.000 0.509 57 E N 0.428 120.655 120.200 0.046 0.000 2.318 57 E HA 0.481 4.831 4.350 -0.000 0.000 0.265 57 E C -0.530 176.111 176.600 0.068 0.000 1.069 57 E CA -0.442 55.999 56.400 0.067 0.000 0.893 57 E CB 2.037 31.772 29.700 0.058 0.000 1.076 57 E HN -0.228 nan 8.360 nan 0.000 0.414 58 V N 2.247 122.218 119.914 0.096 0.000 2.971 58 V HA 0.384 4.504 4.120 -0.000 0.000 0.309 58 V C -0.685 175.435 176.094 0.044 0.000 1.130 58 V CA -0.705 61.621 62.300 0.043 0.000 0.964 58 V CB 1.968 33.788 31.823 -0.005 0.000 1.029 58 V HN 0.519 nan 8.190 nan 0.000 0.427 59 I N 3.830 124.402 120.570 0.003 0.000 2.404 59 I HA 0.690 4.860 4.170 -0.000 0.000 0.293 59 I C -0.453 175.643 176.117 -0.036 0.000 0.992 59 I CA -0.857 60.460 61.300 0.029 0.000 1.149 59 I CB 1.967 39.999 38.000 0.053 0.000 1.315 59 I HN 0.535 nan 8.210 nan 0.000 0.446 60 V N 2.795 122.691 119.914 -0.031 0.000 2.914 60 V HA 0.644 4.764 4.120 -0.000 0.000 0.314 60 V C -0.782 175.379 176.094 0.112 0.000 1.084 60 V CA -0.893 61.369 62.300 -0.063 0.000 0.963 60 V CB 1.941 33.559 31.823 -0.342 0.000 1.025 60 V HN 0.775 nan 8.190 nan 0.000 0.432 61 K N 1.656 122.107 120.400 0.084 0.000 2.376 61 K HA 0.576 4.896 4.320 -0.000 0.000 0.257 61 K C -0.295 176.275 176.600 -0.050 0.000 0.939 61 K CA -0.352 55.891 56.287 -0.073 0.000 0.809 61 K CB 1.822 34.245 32.500 -0.128 0.000 1.121 61 K HN 0.960 nan 8.250 nan 0.000 0.425 62 T N 4.696 119.121 114.554 -0.214 0.000 2.916 62 T HA 0.091 4.441 4.350 -0.000 0.000 0.303 62 T C 1.251 175.684 174.700 -0.445 0.000 1.025 62 T CA -0.081 61.701 62.100 -0.529 0.000 1.142 62 T CB 0.570 68.889 68.868 -0.916 0.000 0.947 62 T HN 0.553 nan 8.240 nan 0.000 0.544 63 L N 1.381 122.373 121.223 -0.385 0.000 2.388 63 L HA 0.423 4.763 4.340 -0.000 0.000 0.209 63 L C 1.293 178.147 176.870 -0.027 0.000 1.061 63 L CA 0.050 54.775 54.840 -0.193 0.000 0.834 63 L CB 0.164 42.005 42.059 -0.364 0.000 1.029 63 L HN 0.828 nan 8.230 nan 0.000 0.473 64 G N -0.512 108.216 108.800 -0.119 0.000 2.655 64 G HA2 0.462 4.422 3.960 -0.000 0.000 0.296 64 G HA3 0.462 4.422 3.960 -0.000 0.000 0.296 64 G C -1.477 173.405 174.900 -0.029 0.000 1.485 64 G CA -0.135 44.975 45.100 0.018 0.000 0.869 64 G HN -0.043 nan 8.290 nan 0.000 0.540 65 S N 1.370 117.142 115.700 0.119 0.000 2.546 65 S HA 0.855 5.325 4.470 -0.000 0.000 0.272 65 S C -3.196 171.538 174.600 0.223 0.000 1.140 65 S CA -1.265 57.047 58.200 0.186 0.000 0.920 65 S CB 3.472 66.862 63.200 0.317 0.000 1.083 65 S HN 0.639 nan 8.310 nan 0.000 0.476 66 P HA 0.482 nan 4.420 nan 0.000 0.280 66 P C -0.983 176.534 177.300 0.362 0.000 1.272 66 P CA -0.725 62.500 63.100 0.209 0.000 0.819 66 P CB 1.093 32.899 31.700 0.176 0.000 1.122 67 V N 2.594 122.655 119.914 0.245 0.000 2.333 67 V HA 0.280 4.399 4.120 -0.000 0.000 0.274 67 V C 0.217 176.481 176.094 0.283 0.000 1.028 67 V CA -0.357 62.158 62.300 0.357 0.000 0.851 67 V CB 0.157 32.075 31.823 0.159 0.000 1.000 67 V HN 0.515 nan 8.190 nan 0.000 0.456 68 N N 5.972 124.858 118.700 0.308 0.000 2.404 68 N HA 0.468 5.208 4.740 -0.000 0.000 0.297 68 N C -1.947 173.650 175.510 0.144 0.000 1.163 68 N CA -1.887 51.282 53.050 0.198 0.000 0.864 68 N CB 2.044 40.638 38.487 0.178 0.000 1.247 68 N HN 0.120 nan 8.380 nan 0.000 0.510 69 P HA -0.161 nan 4.420 nan 0.000 0.216 69 P C 1.230 178.513 177.300 -0.027 0.000 1.153 69 P CA 1.775 64.913 63.100 0.063 0.000 0.858 69 P CB 0.213 31.959 31.700 0.078 0.000 0.789 70 S N -0.976 114.678 115.700 -0.076 0.000 2.383 70 S HA -0.201 4.268 4.470 -0.000 0.000 0.229 70 S C 1.665 175.977 174.600 -0.480 0.000 1.030 70 S CA 1.550 59.499 58.200 -0.418 0.000 1.002 70 S CB -1.363 61.649 63.200 -0.313 0.000 0.829 70 S HN 0.119 nan 8.310 nan 0.000 0.467 71 D N 1.822 122.101 120.400 -0.202 0.000 2.117 71 D HA 0.026 4.666 4.640 -0.000 0.000 0.197 71 D C 1.955 178.143 176.300 -0.188 0.000 0.987 71 D CA 1.099 54.962 54.000 -0.228 0.000 0.829 71 D CB -0.341 40.396 40.800 -0.105 0.000 0.961 71 D HN 0.456 nan 8.370 nan 0.000 0.460 72 I N 1.039 121.586 120.570 -0.038 0.000 2.252 72 I HA -0.229 3.940 4.170 -0.000 0.000 0.245 72 I C 1.858 177.940 176.117 -0.057 0.000 1.102 72 I CA 0.949 62.255 61.300 0.010 0.000 1.385 72 I CB -0.278 37.769 38.000 0.077 0.000 1.064 72 I HN -0.040 nan 8.210 nan 0.000 0.414 73 N N 0.109 118.752 118.700 -0.094 0.000 2.223 73 N HA -0.235 4.505 4.740 -0.000 0.000 0.185 73 N C 1.868 177.354 175.510 -0.040 0.000 1.016 73 N CA 0.672 53.690 53.050 -0.054 0.000 0.863 73 N CB -0.075 38.405 38.487 -0.012 0.000 0.983 73 N HN 0.394 nan 8.380 nan 0.000 0.429 74 Q N 0.980 120.698 119.800 -0.136 0.000 2.050 74 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 74 Q C 2.001 178.024 176.000 0.037 0.000 0.980 74 Q CA 1.205 57.013 55.803 0.007 0.000 0.840 74 Q CB 0.038 28.736 28.738 -0.066 0.000 0.898 74 Q HN 0.411 nan 8.270 nan 0.000 0.424 75 I N 0.482 120.987 120.570 -0.108 0.000 2.226 75 I HA -0.306 3.863 4.170 -0.000 0.000 0.245 75 I C 2.244 178.266 176.117 -0.158 0.000 1.100 75 I CA 1.261 62.354 61.300 -0.345 0.000 1.374 75 I CB -0.222 37.556 38.000 -0.370 0.000 1.057 75 I HN 0.290 nan 8.210 nan 0.000 0.413 76 Q N 0.489 120.239 119.800 -0.084 0.000 2.364 76 Q HA -0.053 4.287 4.340 -0.000 0.000 0.207 76 Q C 1.514 177.459 176.000 -0.092 0.000 0.970 76 Q CA 0.914 56.687 55.803 -0.051 0.000 0.888 76 Q CB 0.022 28.742 28.738 -0.030 0.000 0.951 76 Q HN 0.703 nan 8.270 nan 0.000 0.469 77 G N 0.443 109.098 108.800 -0.242 0.000 2.132 77 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.234 77 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.234 77 G C 0.463 175.207 174.900 -0.259 0.000 0.989 77 G CA 0.292 45.020 45.100 -0.620 0.000 0.676 77 G HN 0.483 nan 8.290 nan 0.000 0.522 78 V N -3.398 116.458 119.914 -0.096 0.000 3.085 78 V HA 0.694 4.814 4.120 -0.000 0.000 0.345 78 V C -0.055 176.071 176.094 0.053 0.000 1.397 78 V CA -0.590 61.692 62.300 -0.029 0.000 1.165 78 V CB -0.173 31.643 31.823 -0.011 0.000 1.153 78 V HN 0.657 nan 8.190 nan 0.000 0.495 79 Y N 2.634 122.884 120.300 -0.084 0.000 2.326 79 Y HA 0.651 5.201 4.550 -0.000 0.000 0.329 79 Y C -1.715 174.195 175.900 0.017 0.000 0.973 79 Y CA -2.055 56.025 58.100 -0.033 0.000 1.162 79 Y CB 2.807 41.278 38.460 0.018 0.000 1.147 79 Y HN 0.052 nan 8.280 nan 0.000 0.456 80 P HA -0.094 nan 4.420 nan 0.000 0.225 80 P C 0.143 177.494 177.300 0.084 0.000 1.148 80 P CA 0.804 63.887 63.100 -0.028 0.000 0.779 80 P CB 0.470 32.136 31.700 -0.056 0.000 0.780 81 S N 0.456 116.239 115.700 0.138 0.000 2.438 81 S HA 0.466 4.936 4.470 -0.000 0.000 0.316 81 S C -0.346 174.435 174.600 0.301 0.000 1.084 81 S CA -0.626 57.693 58.200 0.199 0.000 1.107 81 S CB 0.078 63.388 63.200 0.184 0.000 0.981 81 S HN 0.183 nan 8.310 nan 0.000 0.466 82 K N 3.556 124.076 120.400 0.199 0.000 2.556 82 K HA 0.635 4.955 4.320 -0.000 0.000 0.274 82 K C -3.339 173.331 176.600 0.116 0.000 0.966 82 K CA -2.077 54.331 56.287 0.201 0.000 0.865 82 K CB 0.890 33.547 32.500 0.262 0.000 1.444 82 K HN 0.274 nan 8.250 nan 0.000 0.433 83 P HA 0.088 nan 4.420 nan 0.000 0.271 83 P C -0.629 176.667 177.300 -0.006 0.000 1.216 83 P CA -0.243 62.861 63.100 0.007 0.000 0.776 83 P CB 0.868 32.540 31.700 -0.047 0.000 0.881 84 A N 3.584 126.388 122.820 -0.027 0.000 2.407 84 A HA 0.184 4.504 4.320 -0.000 0.000 0.248 84 A C 0.308 177.846 177.584 -0.078 0.000 1.082 84 A CA -0.320 51.697 52.037 -0.033 0.000 0.785 84 A CB -0.110 18.869 19.000 -0.036 0.000 1.020 84 A HN 0.453 nan 8.150 nan 0.000 0.489 85 K N 1.074 121.425 120.400 -0.082 0.000 2.276 85 K HA 0.417 4.737 4.320 -0.000 0.000 0.283 85 K C 0.248 176.801 176.600 -0.079 0.000 1.044 85 K CA 0.232 56.446 56.287 -0.122 0.000 0.944 85 K CB 0.829 33.261 32.500 -0.115 0.000 1.012 85 K HN 0.896 nan 8.250 nan 0.000 0.472 86 T N -2.114 112.397 114.554 -0.073 0.000 2.838 86 T HA 0.224 4.574 4.350 -0.000 0.000 0.292 86 T C 0.726 175.401 174.700 -0.042 0.000 1.113 86 T CA -0.778 61.283 62.100 -0.065 0.000 1.008 86 T CB 1.516 70.323 68.868 -0.102 0.000 1.259 86 T HN 0.518 nan 8.240 nan 0.000 0.520 87 T N -2.202 112.320 114.554 -0.054 0.000 3.163 87 T HA 0.313 4.662 4.350 -0.000 0.000 0.252 87 T C 2.073 176.727 174.700 -0.078 0.000 1.056 87 T CA 0.459 62.541 62.100 -0.032 0.000 0.947 87 T CB -0.578 68.275 68.868 -0.026 0.000 1.016 87 T HN 0.912 nan 8.240 nan 0.000 0.554 88 G N 1.290 109.981 108.800 -0.181 0.000 2.485 88 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.221 88 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.221 88 G C 0.732 175.323 174.900 -0.514 0.000 1.115 88 G CA 0.328 45.202 45.100 -0.377 0.000 0.751 88 G HN 0.614 nan 8.290 nan 0.000 0.567 89 F N 0.686 120.502 119.950 -0.224 0.000 2.692 89 F HA 0.359 4.886 4.527 -0.000 0.000 0.303 89 F C 1.875 177.638 175.800 -0.062 0.000 1.114 89 F CA 0.232 58.069 58.000 -0.272 0.000 1.361 89 F CB 0.298 39.065 39.000 -0.389 0.000 1.063 89 F HN 0.215 nan 8.300 nan 0.000 0.550 90 G N 1.173 110.014 108.800 0.068 0.000 2.160 90 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 90 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 90 G C 0.306 175.265 174.900 0.097 0.000 1.022 90 G CA 0.274 45.422 45.100 0.081 0.000 0.741 90 G HN 0.450 nan 8.290 nan 0.000 0.508 91 T N -3.095 111.523 114.554 0.107 0.000 2.849 91 T HA 0.580 4.930 4.350 -0.000 0.000 0.284 91 T C 1.486 176.217 174.700 0.051 0.000 1.004 91 T CA 0.641 62.803 62.100 0.103 0.000 1.021 91 T CB 1.560 70.517 68.868 0.149 0.000 1.013 91 T HN 0.115 nan 8.240 nan 0.000 0.527 92 T N 1.072 115.642 114.554 0.027 0.000 2.904 92 T HA 0.047 4.397 4.350 -0.000 0.000 0.267 92 T C 0.470 175.171 174.700 0.002 0.000 1.059 92 T CA 1.064 63.167 62.100 0.005 0.000 1.137 92 T CB -0.177 68.681 68.868 -0.016 0.000 0.879 92 T HN 0.714 nan 8.240 nan 0.000 0.467 93 E N 0.629 120.833 120.200 0.006 0.000 2.299 93 E HA 0.396 4.745 4.350 -0.000 0.000 0.265 93 E C -2.909 173.701 176.600 0.015 0.000 0.911 93 E CA -2.748 53.655 56.400 0.004 0.000 0.789 93 E CB 1.268 30.965 29.700 -0.004 0.000 1.246 93 E HN -0.047 nan 8.360 nan 0.000 0.427 94 P HA 0.089 nan 4.420 nan 0.000 0.266 94 P C -1.391 175.894 177.300 -0.026 0.000 1.195 94 P CA 0.292 63.383 63.100 -0.015 0.000 0.768 94 P CB 0.632 32.316 31.700 -0.026 0.000 0.838 95 A N 2.297 125.089 122.820 -0.048 0.000 2.475 95 A HA 0.794 5.114 4.320 -0.000 0.000 0.301 95 A C -1.117 176.300 177.584 -0.278 0.000 1.059 95 A CA -0.633 51.322 52.037 -0.137 0.000 0.710 95 A CB 1.669 20.652 19.000 -0.028 0.000 1.288 95 A HN 0.482 nan 8.150 nan 0.000 0.408 96 A N 2.435 124.888 122.820 -0.612 0.000 2.325 96 A HA 0.926 5.246 4.320 -0.000 0.000 0.333 96 A C -2.679 174.481 177.584 -0.707 0.000 1.155 96 A CA -1.831 49.812 52.037 -0.656 0.000 0.814 96 A CB 0.834 19.310 19.000 -0.874 0.000 1.206 96 A HN 0.590 nan 8.150 nan 0.000 0.482 97 P HA 0.540 nan 4.420 nan 0.000 0.282 97 P C -0.749 176.351 177.300 -0.332 0.000 1.287 97 P CA -0.395 62.444 63.100 -0.434 0.000 0.792 97 P CB 0.901 32.424 31.700 -0.295 0.000 1.163 98 C N -1.897 117.181 119.300 -0.370 0.000 2.889 98 C HA 0.894 5.354 4.460 -0.000 0.000 0.307 98 C C 0.324 174.731 174.990 -0.970 0.000 1.251 98 C CA 0.316 58.966 59.018 -0.614 0.000 1.593 98 C CB 0.730 28.032 27.740 -0.731 0.000 2.104 98 C HN 0.991 nan 8.230 nan 0.000 0.476 99 G N 2.387 110.424 108.800 -1.272 0.000 2.879 99 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 99 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 99 G C -0.360 174.380 174.900 -0.267 0.000 1.115 99 G CA -0.332 44.170 45.100 -0.996 0.000 0.770 99 G HN 0.816 nan 8.290 nan 0.000 0.601 100 N N 0.353 119.014 118.700 -0.065 0.000 2.273 100 N HA 0.073 4.813 4.740 -0.000 0.000 0.192 100 N C 0.762 176.363 175.510 0.152 0.000 1.132 100 N CA 1.127 54.215 53.050 0.064 0.000 0.887 100 N CB 1.035 39.556 38.487 0.057 0.000 1.048 100 N HN 0.939 nan 8.380 nan 0.000 0.490 101 E N -0.358 119.953 120.200 0.185 0.000 2.392 101 E HA 0.737 5.086 4.350 -0.000 0.000 0.269 101 E C -0.573 176.164 176.600 0.228 0.000 0.924 101 E CA -1.144 55.378 56.400 0.204 0.000 0.784 101 E CB 2.791 32.589 29.700 0.164 0.000 1.292 101 E HN -0.057 nan 8.360 nan 0.000 0.447 102 G N 0.268 109.180 108.800 0.188 0.000 2.338 102 G HA2 0.373 4.333 3.960 -0.000 0.000 0.295 102 G HA3 0.373 4.333 3.960 -0.000 0.000 0.295 102 G C -2.283 172.569 174.900 -0.080 0.000 1.461 102 G CA -0.855 44.254 45.100 0.015 0.000 0.817 102 G HN 0.467 nan 8.290 nan 0.000 0.556 103 L N 0.033 121.048 121.223 -0.346 0.000 2.322 103 L HA 0.949 5.289 4.340 -0.000 0.000 0.281 103 L C -1.373 175.143 176.870 -0.591 0.000 1.014 103 L CA -0.937 53.705 54.840 -0.330 0.000 0.815 103 L CB 1.041 42.851 42.059 -0.415 0.000 1.247 103 L HN 0.438 nan 8.230 nan 0.000 0.421 104 F N 1.911 121.737 119.950 -0.205 0.000 2.620 104 F HA 0.558 5.085 4.527 -0.000 0.000 0.320 104 F C -0.171 175.490 175.800 -0.231 0.000 1.069 104 F CA -0.744 57.136 58.000 -0.200 0.000 0.953 104 F CB 1.683 40.605 39.000 -0.130 0.000 1.322 104 F HN 0.445 nan 8.300 nan 0.000 0.479 105 E N 0.961 121.178 120.200 0.030 0.000 2.171 105 E HA 0.549 4.898 4.350 -0.000 0.000 0.271 105 E C -1.505 175.112 176.600 0.029 0.000 0.916 105 E CA -0.699 55.739 56.400 0.065 0.000 0.774 105 E CB 1.817 31.569 29.700 0.086 0.000 1.128 105 E HN 0.446 nan 8.360 nan 0.000 0.403 106 V N 6.420 126.340 119.914 0.011 0.000 2.521 106 V HA -0.013 4.106 4.120 -0.000 0.000 0.286 106 V C 1.031 177.124 176.094 -0.002 0.000 1.034 106 V CA 0.011 62.276 62.300 -0.059 0.000 1.045 106 V CB 0.869 32.652 31.823 -0.067 0.000 0.974 106 V HN 0.784 nan 8.190 nan 0.000 0.480 107 I N 3.156 123.725 120.570 -0.002 0.000 3.172 107 I HA 0.269 4.438 4.170 -0.000 0.000 0.278 107 I C 0.794 176.922 176.117 0.019 0.000 1.174 107 I CA 0.960 62.278 61.300 0.029 0.000 1.445 107 I CB -0.163 37.873 38.000 0.061 0.000 1.175 107 I HN 0.613 nan 8.210 nan 0.000 0.447 108 K N 0.762 121.166 120.400 0.006 0.000 2.562 108 K HA 0.510 4.830 4.320 -0.000 0.000 0.267 108 K C -1.397 175.203 176.600 0.000 0.000 0.938 108 K CA -0.421 55.871 56.287 0.007 0.000 0.840 108 K CB 2.793 35.302 32.500 0.015 0.000 1.390 108 K HN -0.157 nan 8.250 nan 0.000 0.428 109 V N -0.256 119.660 119.914 0.004 0.000 2.914 109 V HA 0.857 4.977 4.120 -0.000 0.000 0.314 109 V C 0.223 176.324 176.094 0.012 0.000 1.084 109 V CA -0.441 61.862 62.300 0.006 0.000 0.963 109 V CB 1.517 33.341 31.823 0.002 0.000 1.025 109 V HN 0.825 nan 8.190 nan 0.000 0.432 110 G N 1.437 110.248 108.800 0.018 0.000 2.667 110 G HA2 0.352 4.312 3.960 -0.000 0.000 0.250 110 G HA3 0.352 4.312 3.960 -0.000 0.000 0.250 110 G C 1.087 175.995 174.900 0.012 0.000 1.212 110 G CA 0.169 45.279 45.100 0.016 0.000 0.874 110 G HN 1.753 nan 8.290 nan 0.000 0.561 111 S N -0.664 115.043 115.700 0.010 0.000 2.442 111 S HA -0.173 4.297 4.470 -0.000 0.000 0.236 111 S C 1.605 176.210 174.600 0.007 0.000 1.007 111 S CA 1.483 59.688 58.200 0.008 0.000 0.965 111 S CB -0.127 63.077 63.200 0.006 0.000 0.773 111 S HN 0.570 nan 8.310 nan 0.000 0.504 112 N N 0.467 119.173 118.700 0.009 0.000 2.214 112 N HA 0.193 4.933 4.740 -0.000 0.000 0.214 112 N C -0.825 174.691 175.510 0.010 0.000 1.132 112 N CA -0.137 52.918 53.050 0.008 0.000 0.856 112 N CB 0.559 39.051 38.487 0.008 0.000 1.020 112 N HN 0.216 nan 8.380 nan 0.000 0.509 113 V N 1.402 121.323 119.914 0.012 0.000 2.432 113 V HA 0.197 4.316 4.120 -0.000 0.000 0.271 113 V C 0.970 177.070 176.094 0.009 0.000 1.046 113 V CA 0.061 62.370 62.300 0.014 0.000 0.945 113 V CB 1.208 33.041 31.823 0.018 0.000 0.992 113 V HN 0.422 nan 8.190 nan 0.000 0.471 114 S N 1.516 117.221 115.700 0.008 0.000 2.593 114 S HA -0.033 4.436 4.470 -0.000 0.000 0.235 114 S C 1.713 176.316 174.600 0.004 0.000 1.059 114 S CA 0.391 58.594 58.200 0.005 0.000 0.953 114 S CB 0.180 63.381 63.200 0.003 0.000 0.897 114 S HN 0.762 nan 8.310 nan 0.000 0.507 115 S N 1.469 117.173 115.700 0.008 0.000 2.481 115 S HA 0.331 4.801 4.470 -0.000 0.000 0.231 115 S C 0.438 175.043 174.600 0.009 0.000 0.996 115 S CA -0.149 58.056 58.200 0.008 0.000 0.942 115 S CB -0.546 62.662 63.200 0.012 0.000 0.768 115 S HN 0.518 nan 8.310 nan 0.000 0.520 116 L N 1.101 122.329 121.223 0.008 0.000 2.393 116 L HA 0.639 4.979 4.340 -0.000 0.000 0.260 116 L C -0.788 176.081 176.870 -0.002 0.000 1.002 116 L CA -0.817 54.024 54.840 0.002 0.000 0.818 116 L CB 2.315 44.370 42.059 -0.008 0.000 1.369 116 L HN 0.344 nan 8.230 nan 0.000 0.412 117 E N 1.216 121.414 120.200 -0.003 0.000 2.429 117 E HA 0.734 5.084 4.350 -0.000 0.000 0.276 117 E C -1.098 175.503 176.600 0.002 0.000 0.953 117 E CA -1.146 55.253 56.400 -0.001 0.000 0.787 117 E CB 1.970 31.669 29.700 -0.001 0.000 1.307 117 E HN 0.586 nan 8.360 nan 0.000 0.458 118 A N 0.557 123.380 122.820 0.005 0.000 2.567 118 A HA 0.390 4.710 4.320 -0.000 0.000 0.240 118 A C 1.291 178.891 177.584 0.025 0.000 1.053 118 A CA 1.121 53.167 52.037 0.015 0.000 0.755 118 A CB -0.993 18.017 19.000 0.016 0.000 0.978 118 A HN 1.500 nan 8.150 nan 0.000 0.507 119 G N 1.999 110.828 108.800 0.049 0.000 2.234 119 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.235 119 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.235 119 G C 0.010 174.974 174.900 0.106 0.000 0.997 119 G CA 0.306 45.450 45.100 0.072 0.000 0.623 119 G HN 0.837 nan 8.290 nan 0.000 0.514 120 D N -0.129 120.323 120.400 0.085 0.000 2.362 120 D HA 0.412 5.052 4.640 -0.000 0.000 0.242 120 D C 0.194 176.665 176.300 0.285 0.000 1.132 120 D CA 0.100 54.167 54.000 0.111 0.000 0.907 120 D CB 0.390 41.225 40.800 0.058 0.000 1.195 120 D HN 0.175 nan 8.370 nan 0.000 0.429 121 W N 1.281 122.576 121.300 -0.008 0.000 2.417 121 W HA 0.439 5.098 4.660 -0.000 0.000 0.317 121 W C -0.107 176.423 176.519 0.019 0.000 1.121 121 W CA -0.831 56.521 57.345 0.011 0.000 1.208 121 W CB 0.575 30.045 29.460 0.016 0.000 1.253 121 W HN 0.033 nan 8.180 nan 0.000 0.533 122 V N 2.487 122.515 119.914 0.189 0.000 3.114 122 V HA 0.753 4.873 4.120 -0.000 0.000 0.308 122 V C -0.598 175.639 176.094 0.238 0.000 1.168 122 V CA -1.505 60.891 62.300 0.159 0.000 1.015 122 V CB 1.714 33.560 31.823 0.040 0.000 1.050 122 V HN 0.475 nan 8.190 nan 0.000 0.433 123 I N -1.725 118.981 120.570 0.226 0.000 2.957 123 I HA 0.860 5.029 4.170 -0.000 0.000 0.310 123 I C -2.857 173.351 176.117 0.152 0.000 1.063 123 I CA -2.877 58.574 61.300 0.251 0.000 1.033 123 I CB 2.224 40.307 38.000 0.140 0.000 1.230 123 I HN 0.379 nan 8.210 nan 0.000 0.447 124 P HA 0.105 nan 4.420 nan 0.000 0.271 124 P C 0.386 177.501 177.300 -0.310 0.000 1.216 124 P CA -0.198 62.691 63.100 -0.351 0.000 0.776 124 P CB 0.946 32.487 31.700 -0.265 0.000 0.881 125 S N 1.105 116.502 115.700 -0.506 0.000 2.461 125 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 125 S C 0.619 174.783 174.600 -0.727 0.000 1.005 125 S CA 0.736 58.598 58.200 -0.563 0.000 0.942 125 S CB -0.573 62.224 63.200 -0.670 0.000 0.776 125 S HN 0.461 nan 8.310 nan 0.000 0.514 126 H N 0.350 119.311 119.070 -0.181 0.000 2.894 126 H HA 0.575 5.131 4.556 -0.000 0.000 0.368 126 H C 0.098 175.401 175.328 -0.042 0.000 1.181 126 H CA -0.627 55.360 56.048 -0.102 0.000 1.146 126 H CB 1.589 31.295 29.762 -0.093 0.000 1.839 126 H HN 0.167 nan 8.280 nan 0.000 0.557 127 V N -0.463 119.521 119.914 0.117 0.000 3.489 127 V HA 0.152 4.272 4.120 -0.000 0.000 0.297 127 V C 0.674 176.843 176.094 0.125 0.000 1.071 127 V CA -0.777 61.583 62.300 0.100 0.000 1.074 127 V CB 0.280 32.144 31.823 0.069 0.000 1.188 127 V HN 0.951 nan 8.190 nan 0.000 0.458 128 N N -1.401 117.366 118.700 0.112 0.000 2.741 128 N HA -0.257 4.482 4.740 -0.000 0.000 0.251 128 N C 0.012 175.581 175.510 0.098 0.000 1.112 128 N CA 1.453 54.552 53.050 0.082 0.000 0.750 128 N CB -1.657 36.868 38.487 0.064 0.000 1.119 128 N HN 0.917 nan 8.380 nan 0.000 0.561 129 F N 0.887 120.828 119.950 -0.015 0.000 2.293 129 F HA 0.242 4.769 4.527 -0.000 0.000 0.297 129 F C 1.459 177.261 175.800 0.005 0.000 1.089 129 F CA 1.722 59.706 58.000 -0.027 0.000 1.377 129 F CB 0.100 39.069 39.000 -0.052 0.000 1.051 129 F HN 0.250 nan 8.300 nan 0.000 0.511 130 G N 0.643 109.447 108.800 0.007 0.000 3.081 130 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.603 130 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.603 130 G C 0.327 175.294 174.900 0.113 0.000 1.106 130 G CA 0.079 45.124 45.100 -0.092 0.000 1.001 130 G HN 0.638 nan 8.290 nan 0.000 0.445 131 T N -2.183 112.475 114.554 0.172 0.000 3.044 131 T HA 0.254 4.604 4.350 -0.000 0.000 0.260 131 T C 0.330 175.280 174.700 0.418 0.000 1.019 131 T CA 0.085 62.449 62.100 0.440 0.000 0.921 131 T CB 0.253 69.396 68.868 0.459 0.000 1.053 131 T HN 0.569 nan 8.240 nan 0.000 0.533 132 W N 4.680 125.924 121.300 -0.093 0.000 2.120 132 W HA 0.604 5.264 4.660 -0.000 0.000 0.371 132 W C 0.568 177.011 176.519 -0.126 0.000 0.865 132 W CA -1.668 55.477 57.345 -0.333 0.000 1.529 132 W CB -0.830 28.046 29.460 -0.974 0.000 1.623 132 W HN 0.443 nan 8.180 nan 0.000 0.325 133 R N -1.399 119.244 120.500 0.238 0.000 2.741 133 R HA 0.382 4.722 4.340 -0.000 0.000 0.276 133 R C 0.646 176.942 176.300 -0.006 0.000 1.028 133 R CA -0.347 55.856 56.100 0.173 0.000 0.865 133 R CB 0.479 30.910 30.300 0.218 0.000 1.268 133 R HN -0.037 nan 8.270 nan 0.000 0.475 134 T N -3.173 111.396 114.554 0.026 0.000 3.035 134 T HA 0.189 4.538 4.350 -0.000 0.000 0.259 134 T C 0.109 174.621 174.700 -0.312 0.000 1.078 134 T CA 0.859 62.820 62.100 -0.231 0.000 1.132 134 T CB -0.365 68.554 68.868 0.085 0.000 0.900 134 T HN 0.651 nan 8.240 nan 0.000 0.480 135 H N -0.115 119.022 119.070 0.112 0.000 3.017 135 H HA 0.797 5.353 4.556 -0.000 0.000 0.346 135 H C -0.951 174.569 175.328 0.320 0.000 1.286 135 H CA -0.574 55.576 56.048 0.170 0.000 1.120 135 H CB 1.776 31.568 29.762 0.049 0.000 1.860 135 H HN 0.429 nan 8.280 nan 0.000 0.542 136 A N 1.034 124.102 122.820 0.413 0.000 2.574 136 A HA 0.587 4.907 4.320 -0.000 0.000 0.297 136 A C -2.018 175.754 177.584 0.313 0.000 1.062 136 A CA -0.573 51.691 52.037 0.378 0.000 0.686 136 A CB 1.487 20.724 19.000 0.393 0.000 1.285 136 A HN 0.482 nan 8.150 nan 0.000 0.403 137 L N 1.483 122.873 121.223 0.277 0.000 2.313 137 L HA 0.921 5.261 4.340 -0.000 0.000 0.283 137 L C 0.228 177.260 176.870 0.271 0.000 1.013 137 L CA 0.662 55.634 54.840 0.221 0.000 0.816 137 L CB 1.484 43.628 42.059 0.140 0.000 1.236 137 L HN 1.299 nan 8.230 nan 0.000 0.419 138 G N 3.076 112.077 108.800 0.335 0.000 2.749 138 G HA2 0.339 4.298 3.960 -0.000 0.000 0.300 138 G HA3 0.339 4.298 3.960 -0.000 0.000 0.300 138 G C -1.389 173.655 174.900 0.239 0.000 1.352 138 G CA -0.877 44.408 45.100 0.308 0.000 0.789 138 G HN 0.541 nan 8.290 nan 0.000 0.509 139 N N 0.417 119.198 118.700 0.135 0.000 2.476 139 N HA 0.202 4.942 4.740 -0.000 0.000 0.275 139 N C 0.819 176.422 175.510 0.155 0.000 1.190 139 N CA -0.102 53.010 53.050 0.104 0.000 0.977 139 N CB 1.598 40.109 38.487 0.039 0.000 1.200 139 N HN 0.665 nan 8.380 nan 0.000 0.515 140 D N -0.161 120.317 120.400 0.130 0.000 2.182 140 D HA -0.212 4.428 4.640 -0.000 0.000 0.201 140 D C 0.548 176.913 176.300 0.109 0.000 0.986 140 D CA 1.260 55.352 54.000 0.154 0.000 0.847 140 D CB -0.357 40.491 40.800 0.080 0.000 0.942 140 D HN 0.619 nan 8.370 nan 0.000 0.467 141 D N -0.423 119.992 120.400 0.025 0.000 2.336 141 D HA -0.072 4.568 4.640 -0.000 0.000 0.229 141 D C 0.553 176.766 176.300 -0.144 0.000 1.061 141 D CA 0.027 54.008 54.000 -0.032 0.000 0.875 141 D CB -0.240 40.554 40.800 -0.011 0.000 0.904 141 D HN 0.051 nan 8.370 nan 0.000 0.525 142 D N -0.671 119.555 120.400 -0.290 0.000 2.340 142 D HA 0.097 4.737 4.640 -0.000 0.000 0.220 142 D C -0.389 175.207 176.300 -1.173 0.000 1.039 142 D CA 0.240 53.832 54.000 -0.679 0.000 0.866 142 D CB 0.190 40.461 40.800 -0.881 0.000 0.913 142 D HN 0.251 nan 8.370 nan 0.000 0.523 143 F N -0.193 119.593 119.950 -0.274 0.000 2.588 143 F HA 0.490 5.017 4.527 -0.000 0.000 0.314 143 F C 0.027 175.720 175.800 -0.178 0.000 1.069 143 F CA -1.071 56.768 58.000 -0.268 0.000 0.931 143 F CB 1.984 40.849 39.000 -0.226 0.000 1.260 143 F HN -0.400 nan 8.300 nan 0.000 0.465 144 I N 1.920 122.524 120.570 0.058 0.000 2.436 144 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 144 I C -0.440 175.718 176.117 0.068 0.000 1.010 144 I CA -0.873 60.437 61.300 0.018 0.000 1.098 144 I CB 1.972 39.950 38.000 -0.037 0.000 1.266 144 I HN 0.496 nan 8.210 nan 0.000 0.434 145 K N 5.929 126.362 120.400 0.056 0.000 2.298 145 K HA 0.429 4.749 4.320 -0.000 0.000 0.280 145 K C -1.302 175.347 176.600 0.082 0.000 1.032 145 K CA -0.334 55.997 56.287 0.074 0.000 0.958 145 K CB 0.725 33.254 32.500 0.047 0.000 0.978 145 K HN 0.356 nan 8.250 nan 0.000 0.472 146 L N 6.223 127.530 121.223 0.140 0.000 2.333 146 L HA 0.509 4.849 4.340 -0.000 0.000 0.269 146 L C -2.197 174.753 176.870 0.133 0.000 1.010 146 L CA -2.270 52.663 54.840 0.155 0.000 0.818 146 L CB 1.618 43.830 42.059 0.255 0.000 1.306 146 L HN 0.679 nan 8.230 nan 0.000 0.430 147 P HA 0.169 nan 4.420 nan 0.000 0.276 147 P C -1.253 175.937 177.300 -0.182 0.000 1.230 147 P CA -0.434 62.641 63.100 -0.042 0.000 0.776 147 P CB 0.612 32.285 31.700 -0.044 0.000 0.888 148 N N 3.400 121.849 118.700 -0.417 0.000 2.434 148 N HA 0.232 4.971 4.740 -0.000 0.000 0.266 148 N C -2.092 172.993 175.510 -0.709 0.000 1.223 148 N CA -2.197 50.209 53.050 -1.074 0.000 0.972 148 N CB -1.088 36.600 38.487 -1.332 0.000 1.207 148 N HN 0.093 nan 8.380 nan 0.000 0.525 149 P HA -0.170 nan 4.420 nan 0.000 0.216 149 P C 0.945 178.097 177.300 -0.248 0.000 1.150 149 P CA 2.408 65.278 63.100 -0.384 0.000 0.843 149 P CB -0.097 31.420 31.700 -0.305 0.000 0.787 150 A N -0.622 122.044 122.820 -0.256 0.000 1.902 150 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 150 A C 2.220 179.722 177.584 -0.137 0.000 1.181 150 A CA 1.664 53.606 52.037 -0.159 0.000 0.623 150 A CB -1.251 17.665 19.000 -0.140 0.000 0.818 150 A HN 0.203 nan 8.150 nan 0.000 0.443 151 Q N -0.475 119.224 119.800 -0.169 0.000 2.079 151 Q HA -0.082 4.257 4.340 -0.000 0.000 0.200 151 Q C 2.452 178.393 176.000 -0.098 0.000 0.974 151 Q CA 1.625 57.355 55.803 -0.122 0.000 0.840 151 Q CB -0.160 28.501 28.738 -0.128 0.000 0.898 151 Q HN 0.626 nan 8.270 nan 0.000 0.430 152 S N 0.816 116.446 115.700 -0.116 0.000 2.368 152 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 152 S C 1.774 176.341 174.600 -0.055 0.000 1.030 152 S CA 1.214 59.371 58.200 -0.073 0.000 0.999 152 S CB -0.147 63.010 63.200 -0.072 0.000 0.844 152 S HN 0.272 nan 8.310 nan 0.000 0.459 153 K N 1.369 121.729 120.400 -0.068 0.000 2.026 153 K HA -0.063 4.256 4.320 -0.000 0.000 0.208 153 K C 2.170 178.746 176.600 -0.039 0.000 1.048 153 K CA 1.269 57.527 56.287 -0.048 0.000 0.929 153 K CB -0.356 32.111 32.500 -0.054 0.000 0.713 153 K HN 0.302 nan 8.250 nan 0.000 0.439 154 A N 1.213 124.004 122.820 -0.047 0.000 2.070 154 A HA -0.103 4.216 4.320 -0.000 0.000 0.220 154 A C 1.310 178.876 177.584 -0.030 0.000 1.159 154 A CA 1.372 53.386 52.037 -0.037 0.000 0.656 154 A CB -0.335 18.640 19.000 -0.042 0.000 0.800 154 A HN 0.380 nan 8.150 nan 0.000 0.453 155 N N -0.495 118.186 118.700 -0.032 0.000 2.370 155 N HA 0.163 4.902 4.740 -0.000 0.000 0.198 155 N C 1.115 176.616 175.510 -0.016 0.000 1.156 155 N CA 0.919 53.955 53.050 -0.024 0.000 0.839 155 N CB 0.215 38.686 38.487 -0.026 0.000 0.989 155 N HN 0.598 nan 8.380 nan 0.000 0.468 156 G N 0.490 109.281 108.800 -0.015 0.000 2.155 156 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 156 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 156 G C 0.028 174.927 174.900 -0.002 0.000 0.983 156 G CA 0.164 45.259 45.100 -0.008 0.000 0.676 156 G HN 0.158 nan 8.290 nan 0.000 0.528 157 K N 0.368 120.766 120.400 -0.002 0.000 2.237 157 K HA 0.326 4.646 4.320 -0.000 0.000 0.270 157 K C -0.880 175.727 176.600 0.012 0.000 1.015 157 K CA -1.652 54.642 56.287 0.010 0.000 0.949 157 K CB 1.165 33.673 32.500 0.014 0.000 0.976 157 K HN 0.147 nan 8.250 nan 0.000 0.472 158 P HA -0.084 nan 4.420 nan 0.000 0.229 158 P C -0.535 176.780 177.300 0.025 0.000 1.160 158 P CA 0.893 64.006 63.100 0.022 0.000 0.777 158 P CB 0.549 32.265 31.700 0.027 0.000 0.814 159 N N -0.866 117.854 118.700 0.034 0.000 2.416 159 N HA 0.427 5.166 4.740 -0.000 0.000 0.276 159 N C -0.397 175.128 175.510 0.025 0.000 1.261 159 N CA -0.426 52.645 53.050 0.036 0.000 0.790 159 N CB 2.369 40.897 38.487 0.069 0.000 1.554 159 N HN -0.107 nan 8.380 nan 0.000 0.481 160 G N 0.184 108.987 108.800 0.005 0.000 2.489 160 G HA2 0.611 4.571 3.960 -0.000 0.000 0.327 160 G HA3 0.611 4.571 3.960 -0.000 0.000 0.327 160 G C -0.598 174.308 174.900 0.010 0.000 1.189 160 G CA -0.395 44.688 45.100 -0.028 0.000 0.962 160 G HN 0.258 nan 8.290 nan 0.000 0.486 161 L N 0.945 122.184 121.223 0.027 0.000 2.417 161 L HA 0.354 4.694 4.340 -0.000 0.000 0.268 161 L C 1.561 178.534 176.870 0.172 0.000 1.158 161 L CA -0.066 54.823 54.840 0.082 0.000 0.819 161 L CB 1.175 43.349 42.059 0.192 0.000 1.112 161 L HN 0.736 nan 8.230 nan 0.000 0.458 162 T N -0.908 113.688 114.554 0.070 0.000 2.847 162 T HA 0.383 4.733 4.350 -0.000 0.000 0.279 162 T C 1.476 176.245 174.700 0.115 0.000 0.984 162 T CA -0.577 61.589 62.100 0.110 0.000 0.988 162 T CB 0.561 69.433 68.868 0.005 0.000 1.040 162 T HN 0.403 nan 8.240 nan 0.000 0.528 163 I N 0.996 121.600 120.570 0.056 0.000 2.226 163 I HA -0.150 4.019 4.170 -0.000 0.000 0.245 163 I C 2.765 178.810 176.117 -0.121 0.000 1.100 163 I CA 1.576 62.790 61.300 -0.143 0.000 1.374 163 I CB -0.514 37.408 38.000 -0.131 0.000 1.057 163 I HN 0.736 nan 8.210 nan 0.000 0.413 164 N N 0.742 119.404 118.700 -0.063 0.000 2.120 164 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 164 N C 1.879 177.361 175.510 -0.046 0.000 1.024 164 N CA 1.525 54.550 53.050 -0.042 0.000 0.852 164 N CB -0.014 38.463 38.487 -0.017 0.000 1.003 164 N HN 0.317 nan 8.380 nan 0.000 0.424 165 Q N -0.995 118.733 119.800 -0.121 0.000 2.084 165 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 165 Q C 2.087 178.037 176.000 -0.083 0.000 0.978 165 Q CA 1.469 57.117 55.803 -0.258 0.000 0.844 165 Q CB -0.346 27.948 28.738 -0.740 0.000 0.898 165 Q HN 0.517 nan 8.270 nan 0.000 0.426 166 G N 0.389 109.164 108.800 -0.042 0.000 2.394 166 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.215 166 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.215 166 G C 1.442 176.334 174.900 -0.014 0.000 1.165 166 G CA 0.660 45.767 45.100 0.011 0.000 0.784 166 G HN 0.407 nan 8.290 nan 0.000 0.535 167 A N 0.440 123.222 122.820 -0.063 0.000 2.067 167 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 167 A C 2.249 179.865 177.584 0.053 0.000 1.158 167 A CA 2.214 54.231 52.037 -0.033 0.000 0.661 167 A CB -0.432 18.530 19.000 -0.064 0.000 0.801 167 A HN 0.559 nan 8.150 nan 0.000 0.452 168 T N -4.029 110.573 114.554 0.080 0.000 3.182 168 T HA 0.365 4.715 4.350 -0.000 0.000 0.277 168 T C 1.117 175.907 174.700 0.150 0.000 1.013 168 T CA 0.094 62.276 62.100 0.137 0.000 0.900 168 T CB -0.215 68.757 68.868 0.172 0.000 1.098 168 T HN 0.250 nan 8.240 nan 0.000 0.543 169 I N 1.407 122.054 120.570 0.128 0.000 2.928 169 I HA -0.026 4.144 4.170 -0.000 0.000 0.266 169 I C 1.632 177.791 176.117 0.069 0.000 1.234 169 I CA 0.620 61.995 61.300 0.124 0.000 1.483 169 I CB 0.277 38.366 38.000 0.150 0.000 1.097 169 I HN 0.282 nan 8.210 nan 0.000 0.455 170 S N -0.978 114.771 115.700 0.081 0.000 2.524 170 S HA 0.093 4.563 4.470 -0.000 0.000 0.216 170 S C 1.416 176.067 174.600 0.085 0.000 0.987 170 S CA 0.138 58.377 58.200 0.064 0.000 0.909 170 S CB 0.551 63.789 63.200 0.064 0.000 0.781 170 S HN 0.242 nan 8.310 nan 0.000 0.521 171 V N 1.967 121.953 119.914 0.120 0.000 2.939 171 V HA 0.093 4.213 4.120 -0.000 0.000 0.228 171 V C 1.789 177.989 176.094 0.177 0.000 1.162 171 V CA 0.544 62.942 62.300 0.165 0.000 1.222 171 V CB -0.613 31.328 31.823 0.198 0.000 1.053 171 V HN 0.265 nan 8.190 nan 0.000 0.504 172 N N 0.793 119.608 118.700 0.192 0.000 2.106 172 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 172 N C -0.733 174.819 175.510 0.070 0.000 1.029 172 N CA 1.690 54.878 53.050 0.229 0.000 0.848 172 N CB -1.533 37.197 38.487 0.405 0.000 1.007 172 N HN 0.369 nan 8.380 nan 0.000 0.423 173 P HA -0.011 nan 4.420 nan 0.000 0.217 173 P C 1.615 178.846 177.300 -0.114 0.000 1.151 173 P CA 0.788 63.621 63.100 -0.446 0.000 0.828 173 P CB 0.034 31.411 31.700 -0.537 0.000 0.788 174 L N -1.510 119.695 121.223 -0.031 0.000 2.093 174 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 174 L C 2.254 179.197 176.870 0.122 0.000 1.085 174 L CA 1.644 56.509 54.840 0.042 0.000 0.755 174 L CB -1.687 40.402 42.059 0.051 0.000 0.904 174 L HN 0.041 nan 8.230 nan 0.000 0.435 175 T N 0.236 114.866 114.554 0.127 0.000 2.708 175 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 175 T C 2.054 176.602 174.700 -0.253 0.000 1.037 175 T CA 1.508 63.648 62.100 0.066 0.000 1.146 175 T CB -0.183 68.780 68.868 0.158 0.000 0.865 175 T HN 0.453 nan 8.240 nan 0.000 0.435 176 A N 0.218 122.961 122.820 -0.129 0.000 1.877 176 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 176 A C 2.106 179.623 177.584 -0.112 0.000 1.186 176 A CA 1.563 53.509 52.037 -0.151 0.000 0.620 176 A CB -1.064 17.960 19.000 0.039 0.000 0.822 176 A HN 0.607 nan 8.150 nan 0.000 0.443 177 Y N 0.324 120.564 120.300 -0.101 0.000 2.145 177 Y HA -0.149 4.401 4.550 -0.000 0.000 0.286 177 Y C 2.019 177.891 175.900 -0.046 0.000 1.145 177 Y CA 1.969 60.041 58.100 -0.048 0.000 1.148 177 Y CB -0.190 38.247 38.460 -0.039 0.000 0.981 177 Y HN 0.219 nan 8.280 nan 0.000 0.507 178 L N -0.700 120.613 121.223 0.149 0.000 2.093 178 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 178 L C 2.483 179.409 176.870 0.093 0.000 1.085 178 L CA 1.305 56.248 54.840 0.171 0.000 0.755 178 L CB -0.477 41.777 42.059 0.325 0.000 0.904 178 L HN 0.309 nan 8.230 nan 0.000 0.435 179 M N -0.654 118.766 119.600 -0.299 0.000 2.213 179 M HA -0.212 4.268 4.480 -0.000 0.000 0.263 179 M C 2.121 178.360 176.300 -0.102 0.000 1.062 179 M CA 1.692 56.805 55.300 -0.312 0.000 1.105 179 M CB -0.243 31.962 32.600 -0.659 0.000 1.385 179 M HN 0.270 nan 8.290 nan 0.000 0.417 180 L N -0.795 120.313 121.223 -0.192 0.000 2.341 180 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 180 L C 2.257 179.127 176.870 0.000 0.000 1.115 180 L CA 1.231 55.972 54.840 -0.165 0.000 0.820 180 L CB -0.467 41.442 42.059 -0.250 0.000 0.944 180 L HN 0.443 nan 8.230 nan 0.000 0.452 181 T N -7.179 107.355 114.554 -0.035 0.000 2.958 181 T HA -0.029 4.321 4.350 -0.000 0.000 0.256 181 T C 1.553 176.295 174.700 0.070 0.000 0.983 181 T CA -0.129 61.973 62.100 0.004 0.000 0.924 181 T CB -0.120 68.643 68.868 -0.175 0.000 1.136 181 T HN 0.256 nan 8.240 nan 0.000 0.506 182 H N -0.785 118.257 119.070 -0.048 0.000 2.553 182 H HA 0.253 4.809 4.556 -0.000 0.000 0.265 182 H C 0.548 175.539 175.328 -0.561 0.000 0.964 182 H CA 0.366 56.245 56.048 -0.283 0.000 1.156 182 H CB 0.428 29.976 29.762 -0.356 0.000 1.411 182 H HN 0.451 nan 8.280 nan 0.000 0.558 183 Y N -0.967 119.330 120.300 -0.006 0.000 2.569 183 Y HA 0.169 4.718 4.550 -0.000 0.000 0.278 183 Y C 0.583 176.450 175.900 -0.055 0.000 1.130 183 Y CA 0.204 58.277 58.100 -0.046 0.000 1.280 183 Y CB 0.700 39.170 38.460 0.018 0.000 1.379 183 Y HN -0.099 nan 8.280 nan 0.000 0.508 184 V N 1.269 121.251 119.914 0.114 0.000 2.735 184 V HA 0.398 4.518 4.120 -0.000 0.000 0.310 184 V C -1.014 175.070 176.094 -0.016 0.000 1.061 184 V CA -1.189 61.130 62.300 0.031 0.000 0.913 184 V CB 1.878 33.718 31.823 0.027 0.000 1.005 184 V HN 0.152 nan 8.190 nan 0.000 0.428 185 K N 5.550 125.933 120.400 -0.029 0.000 2.267 185 K HA 0.467 4.787 4.320 -0.000 0.000 0.282 185 K C -1.260 175.277 176.600 -0.104 0.000 1.078 185 K CA -0.575 55.689 56.287 -0.038 0.000 0.903 185 K CB 0.704 33.202 32.500 -0.004 0.000 1.111 185 K HN 0.561 nan 8.250 nan 0.000 0.475 186 L N 3.535 124.591 121.223 -0.277 0.000 2.326 186 L HA 0.196 4.536 4.340 -0.000 0.000 0.278 186 L C 0.273 177.014 176.870 -0.214 0.000 1.092 186 L CA 0.166 54.745 54.840 -0.435 0.000 0.810 186 L CB 1.592 42.966 42.059 -1.142 0.000 1.153 186 L HN 0.578 nan 8.230 nan 0.000 0.439 187 T N 5.350 119.854 114.554 -0.083 0.000 2.752 187 T HA 0.199 4.549 4.350 -0.000 0.000 0.295 187 T C -2.299 172.458 174.700 0.094 0.000 0.923 187 T CA -0.833 61.285 62.100 0.031 0.000 1.112 187 T CB 0.372 69.258 68.868 0.031 0.000 0.884 187 T HN 0.321 nan 8.240 nan 0.000 0.525 188 P HA 0.157 nan 4.420 nan 0.000 0.264 188 P C 1.085 178.447 177.300 0.103 0.000 1.183 188 P CA 0.757 63.991 63.100 0.223 0.000 0.763 188 P CB 0.307 32.104 31.700 0.161 0.000 0.807 189 G N 2.261 111.103 108.800 0.069 0.000 2.189 189 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.267 189 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.267 189 G C 0.769 175.658 174.900 -0.019 0.000 0.975 189 G CA 0.821 45.922 45.100 0.001 0.000 0.644 189 G HN 0.570 nan 8.290 nan 0.000 0.537 190 K N -1.010 119.385 120.400 -0.009 0.000 2.625 190 K HA 0.142 4.462 4.320 -0.000 0.000 0.202 190 K C 0.075 176.683 176.600 0.013 0.000 1.412 190 K CA -0.107 56.190 56.287 0.016 0.000 0.989 190 K CB 0.412 32.947 32.500 0.058 0.000 1.682 190 K HN 0.196 nan 8.250 nan 0.000 0.496 191 D N 0.057 120.460 120.400 0.004 0.000 2.360 191 D HA 0.128 4.768 4.640 -0.000 0.000 0.242 191 D C -0.590 175.685 176.300 -0.042 0.000 1.184 191 D CA 0.300 54.338 54.000 0.064 0.000 0.930 191 D CB 0.538 41.328 40.800 -0.018 0.000 1.161 191 D HN -0.035 nan 8.370 nan 0.000 0.447 192 W N 0.277 121.569 121.300 -0.013 0.000 2.864 192 W HA 0.465 5.125 4.660 -0.000 0.000 0.343 192 W C -0.454 176.110 176.519 0.075 0.000 1.109 192 W CA -0.980 56.364 57.345 -0.002 0.000 1.192 192 W CB 0.771 30.226 29.460 -0.010 0.000 1.426 192 W HN 0.198 nan 8.180 nan 0.000 0.529 193 F N 1.381 121.472 119.950 0.235 0.000 2.593 193 F HA 0.873 5.400 4.527 -0.000 0.000 0.320 193 F C -1.239 174.693 175.800 0.220 0.000 1.060 193 F CA -1.812 56.286 58.000 0.164 0.000 0.940 193 F CB 1.412 40.466 39.000 0.090 0.000 1.268 193 F HN 0.282 nan 8.300 nan 0.000 0.475 194 I N 2.360 123.126 120.570 0.327 0.000 2.608 194 I HA 0.467 4.637 4.170 -0.000 0.000 0.295 194 I C -1.686 174.610 176.117 0.298 0.000 1.049 194 I CA -0.614 60.807 61.300 0.202 0.000 1.063 194 I CB 2.130 40.227 38.000 0.161 0.000 1.248 194 I HN 0.985 nan 8.210 nan 0.000 0.424 195 Q N 4.460 124.408 119.800 0.247 0.000 2.379 195 Q HA 0.496 4.836 4.340 -0.000 0.000 0.278 195 Q C -1.856 174.251 176.000 0.178 0.000 1.068 195 Q CA -1.009 54.953 55.803 0.265 0.000 0.816 195 Q CB 1.993 30.948 28.738 0.361 0.000 1.387 195 Q HN 0.702 nan 8.270 nan 0.000 0.413 196 N N 0.074 118.867 118.700 0.156 0.000 2.604 196 N HA 0.528 5.267 4.740 -0.000 0.000 0.297 196 N C 0.507 176.083 175.510 0.110 0.000 1.266 196 N CA -0.044 53.065 53.050 0.099 0.000 0.961 196 N CB 0.286 38.806 38.487 0.056 0.000 1.166 196 N HN 1.046 nan 8.380 nan 0.000 0.601 197 G N -2.221 106.619 108.800 0.067 0.000 2.305 197 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.287 197 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.287 197 G C 0.929 175.890 174.900 0.102 0.000 1.036 197 G CA 0.627 45.771 45.100 0.072 0.000 0.887 197 G HN 1.011 nan 8.290 nan 0.000 0.505 198 G N -0.307 108.545 108.800 0.086 0.000 2.462 198 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.220 198 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.220 198 G C 1.690 176.628 174.900 0.062 0.000 1.121 198 G CA 1.950 47.101 45.100 0.086 0.000 0.758 198 G HN 1.546 nan 8.290 nan 0.000 0.559 199 T N -1.037 113.544 114.554 0.045 0.000 3.122 199 T HA 0.306 4.656 4.350 -0.000 0.000 0.250 199 T C 1.317 176.033 174.700 0.027 0.000 1.067 199 T CA 0.485 62.600 62.100 0.026 0.000 0.966 199 T CB -0.093 68.783 68.868 0.015 0.000 1.002 199 T HN 0.316 nan 8.240 nan 0.000 0.542 200 S N 0.520 116.254 115.700 0.057 0.000 2.608 200 S HA 0.653 5.123 4.470 -0.000 0.000 0.261 200 S C 1.836 176.464 174.600 0.047 0.000 1.314 200 S CA -0.330 57.913 58.200 0.072 0.000 0.992 200 S CB 0.846 64.123 63.200 0.128 0.000 0.935 200 S HN 0.397 nan 8.310 nan 0.000 0.564 201 A N 1.011 123.862 122.820 0.052 0.000 1.883 201 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 201 A C 2.203 179.789 177.584 0.003 0.000 1.186 201 A CA 1.752 53.770 52.037 -0.031 0.000 0.624 201 A CB -1.419 17.629 19.000 0.081 0.000 0.822 201 A HN 0.797 nan 8.150 nan 0.000 0.444 202 V N -0.085 119.954 119.914 0.209 0.000 2.427 202 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 202 V C 2.804 179.004 176.094 0.178 0.000 1.051 202 V CA 1.878 64.332 62.300 0.257 0.000 1.048 202 V CB -1.417 30.535 31.823 0.216 0.000 0.666 202 V HN 0.631 nan 8.190 nan 0.000 0.456 203 G N -0.264 108.642 108.800 0.177 0.000 2.440 203 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 203 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 203 G C 1.671 176.637 174.900 0.111 0.000 1.154 203 G CA 0.835 46.033 45.100 0.165 0.000 0.767 203 G HN 0.471 nan 8.290 nan 0.000 0.552 204 K N -0.677 119.733 120.400 0.016 0.000 2.097 204 K HA -0.013 4.306 4.320 -0.000 0.000 0.205 204 K C 2.181 178.770 176.600 -0.018 0.000 1.050 204 K CA 0.915 57.174 56.287 -0.047 0.000 0.938 204 K CB -0.256 32.152 32.500 -0.153 0.000 0.718 204 K HN 0.508 nan 8.250 nan 0.000 0.442 205 Y N 0.546 120.891 120.300 0.075 0.000 2.200 205 Y HA -0.207 4.343 4.550 -0.000 0.000 0.290 205 Y C 2.515 178.443 175.900 0.046 0.000 1.137 205 Y CA 0.570 58.706 58.100 0.059 0.000 1.163 205 Y CB -0.115 38.386 38.460 0.069 0.000 0.988 205 Y HN 0.099 nan 8.280 nan 0.000 0.518 206 A N -0.477 122.470 122.820 0.212 0.000 1.933 206 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 206 A C 2.332 180.071 177.584 0.258 0.000 1.175 206 A CA 2.005 54.126 52.037 0.141 0.000 0.628 206 A CB -0.893 18.166 19.000 0.098 0.000 0.814 206 A HN 0.379 nan 8.150 nan 0.000 0.444 207 S N -0.291 115.551 115.700 0.237 0.000 2.368 207 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 207 S C 2.113 176.770 174.600 0.096 0.000 1.030 207 S CA 1.577 59.892 58.200 0.191 0.000 0.999 207 S CB -0.311 62.942 63.200 0.088 0.000 0.844 207 S HN 0.724 nan 8.310 nan 0.000 0.459 208 Q N 0.421 120.255 119.800 0.056 0.000 2.079 208 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 208 Q C 2.147 178.074 176.000 -0.122 0.000 0.974 208 Q CA 1.162 56.943 55.803 -0.036 0.000 0.840 208 Q CB -0.324 28.405 28.738 -0.013 0.000 0.898 208 Q HN 0.514 nan 8.270 nan 0.000 0.430 209 I N 0.441 120.980 120.570 -0.052 0.000 2.315 209 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 209 I C 2.329 178.359 176.117 -0.146 0.000 1.117 209 I CA 1.027 62.260 61.300 -0.112 0.000 1.404 209 I CB -0.613 37.429 38.000 0.070 0.000 1.071 209 I HN 0.279 nan 8.210 nan 0.000 0.419 210 G N 1.027 109.841 108.800 0.023 0.000 2.440 210 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.218 210 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.218 210 G C 1.704 176.572 174.900 -0.052 0.000 1.154 210 G CA 0.949 46.142 45.100 0.154 0.000 0.767 210 G HN 0.332 nan 8.290 nan 0.000 0.552 211 K N 0.021 120.374 120.400 -0.078 0.000 2.057 211 K HA 0.042 4.362 4.320 -0.000 0.000 0.207 211 K C 2.509 178.984 176.600 -0.208 0.000 1.049 211 K CA 0.881 57.086 56.287 -0.137 0.000 0.931 211 K CB -0.278 32.144 32.500 -0.131 0.000 0.714 211 K HN 0.345 nan 8.250 nan 0.000 0.440 212 L N 0.859 121.905 121.223 -0.296 0.000 2.083 212 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 212 L C 2.071 178.785 176.870 -0.260 0.000 1.083 212 L CA 0.905 55.535 54.840 -0.350 0.000 0.752 212 L CB -0.179 41.463 42.059 -0.696 0.000 0.899 212 L HN 0.219 nan 8.230 nan 0.000 0.433 213 L N -0.693 120.302 121.223 -0.380 0.000 2.591 213 L HA 0.048 4.387 4.340 -0.000 0.000 0.228 213 L C 0.586 177.148 176.870 -0.514 0.000 1.133 213 L CA -0.079 54.410 54.840 -0.586 0.000 0.880 213 L CB -0.354 40.941 42.059 -1.273 0.000 1.033 213 L HN 0.382 nan 8.230 nan 0.000 0.450 214 N N 0.368 118.897 118.700 -0.285 0.000 2.758 214 N HA -0.236 4.503 4.740 -0.000 0.000 0.248 214 N C -0.584 174.977 175.510 0.085 0.000 1.076 214 N CA 0.516 53.506 53.050 -0.100 0.000 0.696 214 N CB -1.524 36.933 38.487 -0.050 0.000 0.979 214 N HN 0.260 nan 8.380 nan 0.000 0.550 215 F N 0.218 120.135 119.950 -0.054 0.000 2.422 215 F HA 0.402 4.928 4.527 -0.000 0.000 0.333 215 F C 1.193 176.858 175.800 -0.224 0.000 1.095 215 F CA -1.313 56.656 58.000 -0.053 0.000 1.038 215 F CB 0.883 39.982 39.000 0.165 0.000 1.156 215 F HN -0.078 nan 8.300 nan 0.000 0.483 216 N N 1.423 119.930 118.700 -0.322 0.000 2.513 216 N HA 0.329 5.069 4.740 -0.000 0.000 0.274 216 N C -0.729 174.354 175.510 -0.711 0.000 1.189 216 N CA -0.049 52.475 53.050 -0.877 0.000 0.975 216 N CB 1.801 39.022 38.487 -2.110 0.000 1.157 216 N HN 0.664 nan 8.380 nan 0.000 0.465 217 S N -0.208 115.105 115.700 -0.646 0.000 2.550 217 S HA 0.629 5.099 4.470 -0.000 0.000 0.270 217 S C -0.924 173.598 174.600 -0.130 0.000 1.145 217 S CA -0.906 56.944 58.200 -0.583 0.000 0.852 217 S CB 1.005 63.388 63.200 -1.361 0.000 1.119 217 S HN 0.377 nan 8.310 nan 0.000 0.465 218 I N 1.874 122.419 120.570 -0.041 0.000 2.436 218 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 218 I C -0.327 175.796 176.117 0.010 0.000 1.010 218 I CA -0.435 60.901 61.300 0.060 0.000 1.098 218 I CB 2.192 40.295 38.000 0.170 0.000 1.266 218 I HN 0.636 nan 8.210 nan 0.000 0.434 219 S N 4.900 120.611 115.700 0.019 0.000 2.462 219 S HA 0.533 5.003 4.470 -0.000 0.000 0.294 219 S C -0.321 174.315 174.600 0.060 0.000 1.144 219 S CA -0.569 57.661 58.200 0.050 0.000 1.088 219 S CB 1.703 64.927 63.200 0.040 0.000 1.009 219 S HN 0.276 nan 8.310 nan 0.000 0.484 220 V N 5.655 125.610 119.914 0.068 0.000 2.398 220 V HA 0.587 4.707 4.120 -0.000 0.000 0.286 220 V C 0.078 176.191 176.094 0.032 0.000 1.026 220 V CA -0.578 61.748 62.300 0.043 0.000 0.868 220 V CB 0.729 32.576 31.823 0.040 0.000 0.982 220 V HN 0.820 nan 8.190 nan 0.000 0.443 221 I N 1.656 122.232 120.570 0.010 0.000 3.042 221 I HA 0.712 4.882 4.170 -0.000 0.000 0.310 221 I C -0.211 175.899 176.117 -0.011 0.000 1.117 221 I CA -1.357 59.947 61.300 0.007 0.000 1.003 221 I CB 2.122 40.128 38.000 0.010 0.000 1.228 221 I HN 0.354 nan 8.210 nan 0.000 0.443 222 R N 1.612 122.106 120.500 -0.010 0.000 2.539 222 R HA 0.176 4.516 4.340 -0.000 0.000 0.275 222 R C -0.529 175.759 176.300 -0.019 0.000 1.077 222 R CA -0.500 55.589 56.100 -0.018 0.000 1.097 222 R CB 0.377 30.668 30.300 -0.015 0.000 1.018 222 R HN 0.601 nan 8.270 nan 0.000 0.483 223 D N 1.688 122.073 120.400 -0.026 0.000 2.368 223 D HA 0.057 4.697 4.640 -0.000 0.000 0.240 223 D C -0.208 176.083 176.300 -0.014 0.000 1.169 223 D CA 0.268 54.254 54.000 -0.023 0.000 0.906 223 D CB 0.721 41.504 40.800 -0.028 0.000 1.187 223 D HN 0.492 nan 8.370 nan 0.000 0.435 224 R N 1.058 121.553 120.500 -0.009 0.000 2.728 224 R HA 0.305 4.645 4.340 -0.000 0.000 0.274 224 R C -2.409 173.889 176.300 -0.003 0.000 1.030 224 R CA -1.205 54.892 56.100 -0.006 0.000 0.876 224 R CB -0.156 30.142 30.300 -0.004 0.000 1.259 224 R HN 0.112 nan 8.270 nan 0.000 0.468 225 P HA -0.158 nan 4.420 nan 0.000 0.215 225 P C 0.160 177.460 177.300 0.001 0.000 1.157 225 P CA 1.520 64.620 63.100 -0.001 0.000 0.874 225 P CB 0.018 31.717 31.700 -0.001 0.000 0.790 226 N N -0.227 118.473 118.700 0.001 0.000 2.714 226 N HA 0.029 4.769 4.740 -0.000 0.000 0.298 226 N C 1.009 176.521 175.510 0.003 0.000 1.298 226 N CA -0.226 52.825 53.050 0.002 0.000 1.007 226 N CB -0.498 37.989 38.487 0.001 0.000 1.318 226 N HN 0.007 nan 8.380 nan 0.000 0.516 227 L N 0.955 122.180 121.223 0.003 0.000 2.021 227 L HA -0.213 4.127 4.340 -0.000 0.000 0.215 227 L C 1.274 178.149 176.870 0.009 0.000 1.074 227 L CA 2.037 56.880 54.840 0.005 0.000 0.760 227 L CB -0.508 41.554 42.059 0.005 0.000 0.889 227 L HN 0.114 nan 8.230 nan 0.000 0.433 228 D N -0.434 119.972 120.400 0.011 0.000 2.123 228 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 228 D C 2.132 178.437 176.300 0.009 0.000 0.992 228 D CA 1.626 55.634 54.000 0.013 0.000 0.833 228 D CB -0.074 40.735 40.800 0.014 0.000 0.954 228 D HN 0.558 nan 8.370 nan 0.000 0.455 229 E N 0.023 120.227 120.200 0.006 0.000 2.072 229 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 229 E C 2.301 178.902 176.600 0.001 0.000 0.985 229 E CA 0.530 56.931 56.400 0.003 0.000 0.801 229 E CB 0.157 29.858 29.700 0.002 0.000 0.750 229 E HN 0.082 nan 8.360 nan 0.000 0.452 230 V N 0.825 120.740 119.914 0.002 0.000 2.358 230 V HA -0.220 3.899 4.120 -0.000 0.000 0.246 230 V C 2.330 178.425 176.094 0.001 0.000 1.047 230 V CA 1.237 63.537 62.300 0.001 0.000 1.035 230 V CB -0.338 31.486 31.823 0.002 0.000 0.658 230 V HN 0.132 nan 8.190 nan 0.000 0.452 231 V N 0.381 120.298 119.914 0.004 0.000 2.343 231 V HA -0.272 3.847 4.120 -0.000 0.000 0.247 231 V C 2.713 178.805 176.094 -0.003 0.000 1.051 231 V CA 2.093 64.395 62.300 0.004 0.000 1.036 231 V CB -1.100 30.732 31.823 0.015 0.000 0.654 231 V HN 0.564 nan 8.190 nan 0.000 0.451 232 A N -0.786 122.033 122.820 -0.002 0.000 1.902 232 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 232 A C 2.565 180.142 177.584 -0.012 0.000 1.181 232 A CA 2.224 54.256 52.037 -0.007 0.000 0.623 232 A CB -0.778 18.220 19.000 -0.003 0.000 0.818 232 A HN 0.494 nan 8.150 nan 0.000 0.443 233 S N -0.428 115.267 115.700 -0.009 0.000 2.368 233 S HA -0.089 4.380 4.470 -0.000 0.000 0.225 233 S C 1.937 176.529 174.600 -0.014 0.000 1.030 233 S CA 1.439 59.633 58.200 -0.011 0.000 0.999 233 S CB -0.486 62.709 63.200 -0.008 0.000 0.844 233 S HN 0.488 nan 8.310 nan 0.000 0.459 234 L N 0.630 121.846 121.223 -0.013 0.000 2.093 234 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 234 L C 2.663 179.518 176.870 -0.026 0.000 1.085 234 L CA 1.246 56.077 54.840 -0.014 0.000 0.755 234 L CB -0.442 41.614 42.059 -0.005 0.000 0.904 234 L HN 0.279 nan 8.230 nan 0.000 0.435 235 K N -0.072 120.309 120.400 -0.032 0.000 2.097 235 K HA -0.209 4.111 4.320 -0.000 0.000 0.205 235 K C 2.032 178.604 176.600 -0.047 0.000 1.050 235 K CA 1.162 57.420 56.287 -0.049 0.000 0.938 235 K CB 0.006 32.477 32.500 -0.050 0.000 0.718 235 K HN 0.086 nan 8.250 nan 0.000 0.442 236 E N 1.390 121.568 120.200 -0.035 0.000 2.110 236 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 236 E C 1.695 178.272 176.600 -0.039 0.000 0.988 236 E CA 1.044 57.423 56.400 -0.035 0.000 0.804 236 E CB -0.127 29.559 29.700 -0.025 0.000 0.745 236 E HN 0.198 nan 8.360 nan 0.000 0.458 237 L N -1.658 119.545 121.223 -0.033 0.000 2.141 237 L HA 0.048 4.388 4.340 -0.000 0.000 0.209 237 L C 1.703 178.548 176.870 -0.042 0.000 1.094 237 L CA 1.111 55.932 54.840 -0.031 0.000 0.763 237 L CB -0.068 41.980 42.059 -0.018 0.000 0.908 237 L HN 0.497 nan 8.230 nan 0.000 0.437 238 G N -1.705 107.066 108.800 -0.047 0.000 2.902 238 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.215 238 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.215 238 G C 0.264 175.120 174.900 -0.073 0.000 0.976 238 G CA -0.188 44.875 45.100 -0.062 0.000 0.794 238 G HN 0.337 nan 8.290 nan 0.000 0.557 239 A N 0.908 123.689 122.820 -0.064 0.000 2.488 239 A HA 0.593 4.913 4.320 -0.000 0.000 0.249 239 A C 1.522 179.023 177.584 -0.139 0.000 1.083 239 A CA 1.463 53.441 52.037 -0.097 0.000 0.768 239 A CB 0.318 19.284 19.000 -0.057 0.000 1.017 239 A HN 0.485 nan 8.150 nan 0.000 0.496 240 T N 1.702 116.136 114.554 -0.200 0.000 2.812 240 T HA 0.014 4.364 4.350 -0.000 0.000 0.264 240 T C 0.675 175.235 174.700 -0.234 0.000 1.042 240 T CA 1.219 63.178 62.100 -0.235 0.000 1.140 240 T CB -0.043 68.601 68.868 -0.372 0.000 0.870 240 T HN 0.726 nan 8.240 nan 0.000 0.445 241 Q N -0.009 119.661 119.800 -0.216 0.000 2.421 241 Q HA 0.637 4.977 4.340 -0.000 0.000 0.280 241 Q C -1.499 174.431 176.000 -0.115 0.000 1.085 241 Q CA -0.560 55.052 55.803 -0.319 0.000 0.807 241 Q CB 3.042 31.275 28.738 -0.843 0.000 1.405 241 Q HN 0.061 nan 8.270 nan 0.000 0.419 242 V N 2.686 122.580 119.914 -0.035 0.000 2.577 242 V HA 0.618 4.738 4.120 -0.000 0.000 0.303 242 V C -0.234 175.922 176.094 0.103 0.000 1.042 242 V CA -0.691 61.630 62.300 0.033 0.000 0.872 242 V CB 1.901 33.733 31.823 0.014 0.000 0.998 242 V HN 0.733 nan 8.190 nan 0.000 0.423 243 I N 1.398 122.023 120.570 0.091 0.000 3.042 243 I HA 0.894 5.064 4.170 -0.000 0.000 0.310 243 I C 0.211 176.296 176.117 -0.053 0.000 1.117 243 I CA -0.595 60.721 61.300 0.026 0.000 1.003 243 I CB 2.656 40.669 38.000 0.021 0.000 1.228 243 I HN 0.630 nan 8.210 nan 0.000 0.443 244 T N -1.031 113.440 114.554 -0.139 0.000 2.881 244 T HA 0.328 4.677 4.350 -0.000 0.000 0.278 244 T C 0.776 175.399 174.700 -0.129 0.000 0.982 244 T CA -0.465 61.569 62.100 -0.109 0.000 0.989 244 T CB 1.527 70.332 68.868 -0.105 0.000 1.058 244 T HN 0.681 nan 8.240 nan 0.000 0.529 245 E N 0.663 120.813 120.200 -0.084 0.000 2.153 245 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 245 E C 1.710 178.251 176.600 -0.100 0.000 0.988 245 E CA 1.190 57.545 56.400 -0.075 0.000 0.811 245 E CB -0.254 29.416 29.700 -0.050 0.000 0.746 245 E HN 0.654 nan 8.360 nan 0.000 0.466 246 D N 0.793 121.126 120.400 -0.111 0.000 2.117 246 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 246 D C 1.969 178.163 176.300 -0.177 0.000 0.987 246 D CA 0.987 54.919 54.000 -0.114 0.000 0.829 246 D CB -0.112 40.629 40.800 -0.098 0.000 0.961 246 D HN 0.338 nan 8.370 nan 0.000 0.460 247 Q N 0.214 119.820 119.800 -0.323 0.000 2.172 247 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 247 Q C 1.887 177.656 176.000 -0.384 0.000 0.964 247 Q CA 0.690 56.106 55.803 -0.644 0.000 0.855 247 Q CB -0.088 27.839 28.738 -1.352 0.000 0.918 247 Q HN 0.129 nan 8.270 nan 0.000 0.444 248 N N 1.040 119.606 118.700 -0.223 0.000 2.223 248 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 248 N C 1.121 176.601 175.510 -0.050 0.000 1.016 248 N CA 1.166 54.166 53.050 -0.084 0.000 0.863 248 N CB 0.001 38.455 38.487 -0.055 0.000 0.983 248 N HN 0.171 nan 8.380 nan 0.000 0.429 249 N N -0.856 117.806 118.700 -0.064 0.000 2.424 249 N HA -0.030 4.709 4.740 -0.000 0.000 0.178 249 N C -0.159 175.338 175.510 -0.021 0.000 1.060 249 N CA 0.221 53.248 53.050 -0.039 0.000 0.901 249 N CB -0.074 38.389 38.487 -0.041 0.000 0.979 249 N HN 0.064 nan 8.380 nan 0.000 0.451 250 S N 1.901 117.594 115.700 -0.012 0.000 2.473 250 S HA 0.177 4.647 4.470 -0.000 0.000 0.312 250 S C 1.039 175.679 174.600 0.067 0.000 1.087 250 S CA -0.698 57.520 58.200 0.031 0.000 1.077 250 S CB 0.163 63.397 63.200 0.057 0.000 1.065 250 S HN -0.024 nan 8.310 nan 0.000 0.510 251 R N 3.442 123.957 120.500 0.024 0.000 2.303 251 R HA -0.070 4.270 4.340 -0.000 0.000 0.225 251 R C 1.188 177.489 176.300 0.002 0.000 1.114 251 R CA 1.052 57.157 56.100 0.008 0.000 1.007 251 R CB -0.652 29.638 30.300 -0.016 0.000 0.861 251 R HN 0.744 nan 8.270 nan 0.000 0.471 252 E N -0.767 119.446 120.200 0.023 0.000 2.427 252 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 252 E C 1.028 177.633 176.600 0.008 0.000 1.028 252 E CA 0.470 56.873 56.400 0.005 0.000 0.864 252 E CB -0.113 29.599 29.700 0.019 0.000 0.813 252 E HN 0.291 nan 8.360 nan 0.000 0.514 253 F N 0.225 120.117 119.950 -0.097 0.000 2.678 253 F HA 0.304 4.831 4.527 -0.000 0.000 0.291 253 F C 2.073 177.766 175.800 -0.179 0.000 1.123 253 F CA 0.420 58.346 58.000 -0.124 0.000 1.395 253 F CB 0.208 39.152 39.000 -0.093 0.000 1.121 253 F HN -0.045 nan 8.300 nan 0.000 0.592 254 G N 1.535 110.331 108.800 -0.007 0.000 2.532 254 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.222 254 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.222 254 G C -0.933 173.820 174.900 -0.244 0.000 1.102 254 G CA 0.864 45.910 45.100 -0.090 0.000 0.742 254 G HN 0.313 nan 8.290 nan 0.000 0.577 255 P HA -0.015 nan 4.420 nan 0.000 0.215 255 P C 2.135 179.146 177.300 -0.482 0.000 1.157 255 P CA 1.426 64.335 63.100 -0.319 0.000 0.859 255 P CB -0.179 31.356 31.700 -0.274 0.000 0.786 256 T N -0.574 113.548 114.554 -0.719 0.000 2.803 256 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 256 T C 1.689 175.556 174.700 -1.389 0.000 1.052 256 T CA 1.133 62.600 62.100 -1.054 0.000 1.136 256 T CB -0.783 67.241 68.868 -1.405 0.000 0.864 256 T HN 0.087 nan 8.240 nan 0.000 0.467 257 I N 0.235 120.233 120.570 -0.954 0.000 2.400 257 I HA -0.004 4.166 4.170 -0.000 0.000 0.248 257 I C 2.518 178.401 176.117 -0.390 0.000 1.109 257 I CA 0.854 61.765 61.300 -0.648 0.000 1.425 257 I CB -0.225 37.633 38.000 -0.237 0.000 1.094 257 I HN 0.100 nan 8.210 nan 0.000 0.425 258 K N 1.076 121.278 120.400 -0.329 0.000 2.147 258 K HA -0.249 4.071 4.320 -0.000 0.000 0.205 258 K C 2.024 178.502 176.600 -0.204 0.000 1.049 258 K CA 1.547 57.697 56.287 -0.229 0.000 0.936 258 K CB 0.119 32.511 32.500 -0.180 0.000 0.722 258 K HN 0.069 nan 8.250 nan 0.000 0.446 259 E N 0.134 120.179 120.200 -0.259 0.000 2.072 259 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 259 E C 1.533 178.120 176.600 -0.022 0.000 0.982 259 E CA 1.333 57.637 56.400 -0.161 0.000 0.803 259 E CB -0.218 29.353 29.700 -0.214 0.000 0.755 259 E HN 0.340 nan 8.360 nan 0.000 0.453 260 W N 0.650 121.852 121.300 -0.163 0.000 2.318 260 W HA -0.142 4.518 4.660 -0.000 0.000 0.313 260 W C 2.194 178.607 176.519 -0.178 0.000 1.221 260 W CA 0.885 58.145 57.345 -0.141 0.000 1.266 260 W CB -1.134 28.170 29.460 -0.260 0.000 1.150 260 W HN 0.183 nan 8.180 nan 0.000 0.496 261 I N -0.007 120.446 120.570 -0.195 0.000 2.252 261 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 261 I C 2.521 178.650 176.117 0.020 0.000 1.102 261 I CA 1.486 62.611 61.300 -0.291 0.000 1.385 261 I CB -0.655 37.066 38.000 -0.465 0.000 1.064 261 I HN -0.119 nan 8.210 nan 0.000 0.414 262 K N 0.627 121.025 120.400 -0.003 0.000 2.009 262 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 262 K C 2.265 178.916 176.600 0.085 0.000 1.049 262 K CA 1.506 57.811 56.287 0.030 0.000 0.929 262 K CB -0.014 32.483 32.500 -0.004 0.000 0.714 262 K HN 0.174 nan 8.250 nan 0.000 0.440 263 Q N 0.362 120.229 119.800 0.111 0.000 2.181 263 Q HA -0.133 4.207 4.340 -0.000 0.000 0.205 263 Q C 2.165 178.264 176.000 0.165 0.000 0.980 263 Q CA 1.868 57.750 55.803 0.132 0.000 0.862 263 Q CB -0.294 28.536 28.738 0.153 0.000 0.905 263 Q HN 0.516 nan 8.270 nan 0.000 0.429 264 S N -1.377 114.477 115.700 0.256 0.000 2.453 264 S HA 0.045 4.515 4.470 -0.000 0.000 0.231 264 S C 1.600 176.317 174.600 0.196 0.000 1.005 264 S CA 1.074 59.442 58.200 0.280 0.000 0.949 264 S CB -0.017 63.522 63.200 0.565 0.000 0.774 264 S HN 0.493 nan 8.310 nan 0.000 0.510 265 G N 0.189 109.093 108.800 0.172 0.000 2.176 265 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.253 265 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.253 265 G C 0.428 175.408 174.900 0.133 0.000 0.979 265 G CA 0.158 45.331 45.100 0.121 0.000 0.641 265 G HN 1.126 nan 8.290 nan 0.000 0.530 266 G N -0.974 107.950 108.800 0.207 0.000 2.971 266 G HA2 0.715 4.675 3.960 -0.000 0.000 0.235 266 G HA3 0.715 4.675 3.960 -0.000 0.000 0.235 266 G C -0.540 174.491 174.900 0.218 0.000 1.351 266 G CA -0.166 45.059 45.100 0.208 0.000 1.039 266 G HN 0.422 nan 8.290 nan 0.000 0.563 267 E N -1.330 119.004 120.200 0.224 0.000 2.393 267 E HA 0.527 4.877 4.350 -0.000 0.000 0.273 267 E C -0.989 175.736 176.600 0.209 0.000 0.918 267 E CA -1.076 55.416 56.400 0.153 0.000 0.773 267 E CB 2.450 32.206 29.700 0.092 0.000 1.275 267 E HN 0.552 nan 8.360 nan 0.000 0.451 268 A N 1.752 124.640 122.820 0.114 0.000 2.316 268 A HA 0.217 4.537 4.320 -0.000 0.000 0.311 268 A C 0.329 177.993 177.584 0.133 0.000 1.339 268 A CA -0.168 51.962 52.037 0.154 0.000 0.960 268 A CB -0.014 19.017 19.000 0.051 0.000 1.152 268 A HN 0.541 nan 8.150 nan 0.000 0.547 269 K N 1.256 121.741 120.400 0.141 0.000 2.360 269 K HA 0.255 4.574 4.320 -0.000 0.000 0.196 269 K C -0.539 176.119 176.600 0.096 0.000 1.049 269 K CA 0.153 56.497 56.287 0.096 0.000 1.049 269 K CB 0.434 32.964 32.500 0.050 0.000 0.881 269 K HN 0.534 nan 8.250 nan 0.000 0.542 270 L N 0.237 121.545 121.223 0.141 0.000 2.464 270 L HA 0.557 4.897 4.340 -0.000 0.000 0.266 270 L C -1.978 175.017 176.870 0.209 0.000 0.965 270 L CA -0.677 54.245 54.840 0.137 0.000 0.833 270 L CB 2.017 44.132 42.059 0.092 0.000 1.296 270 L HN -0.033 nan 8.230 nan 0.000 0.405 271 A N 5.643 128.573 122.820 0.183 0.000 2.343 271 A HA 0.805 5.125 4.320 -0.000 0.000 0.316 271 A C -1.447 176.249 177.584 0.186 0.000 1.104 271 A CA -0.519 51.647 52.037 0.215 0.000 0.768 271 A CB 0.942 20.076 19.000 0.224 0.000 1.213 271 A HN 0.683 nan 8.150 nan 0.000 0.456 272 L N 2.581 123.939 121.223 0.225 0.000 2.287 272 L HA 0.433 4.772 4.340 -0.000 0.000 0.287 272 L C -0.185 176.849 176.870 0.272 0.000 1.022 272 L CA -0.670 54.312 54.840 0.237 0.000 0.814 272 L CB 1.396 43.589 42.059 0.222 0.000 1.217 272 L HN 0.808 nan 8.230 nan 0.000 0.420 273 N N 2.394 121.241 118.700 0.244 0.000 2.372 273 N HA 0.427 5.166 4.740 -0.000 0.000 0.285 273 N C -0.044 175.419 175.510 -0.078 0.000 1.008 273 N CA -0.730 52.388 53.050 0.112 0.000 0.880 273 N CB 1.580 40.121 38.487 0.091 0.000 1.239 273 N HN 0.681 nan 8.380 nan 0.000 0.484 274 C N 1.337 120.519 119.300 -0.197 0.000 3.486 274 C HA 0.509 4.969 4.460 -0.000 0.000 0.264 274 C C 0.703 175.569 174.990 -0.208 0.000 1.756 274 C CA -0.411 58.343 59.018 -0.440 0.000 1.764 274 C CB -1.242 26.041 27.740 -0.761 0.000 3.238 274 C HN 0.463 nan 8.230 nan 0.000 0.524 275 V N 1.143 120.990 119.914 -0.112 0.000 2.996 275 V HA 0.647 4.767 4.120 -0.000 0.000 0.235 275 V C 1.751 177.800 176.094 -0.076 0.000 1.205 275 V CA 1.602 63.852 62.300 -0.083 0.000 1.225 275 V CB -0.294 31.498 31.823 -0.051 0.000 0.995 275 V HN 1.138 nan 8.190 nan 0.000 0.484 276 G N -0.237 108.533 108.800 -0.050 0.000 2.681 276 G HA2 0.305 4.265 3.960 -0.000 0.000 0.220 276 G HA3 0.305 4.265 3.960 -0.000 0.000 0.220 276 G C 0.612 175.488 174.900 -0.039 0.000 1.353 276 G CA -0.397 44.681 45.100 -0.037 0.000 0.872 276 G HN 1.736 nan 8.290 nan 0.000 0.557 277 G N -0.579 108.200 108.800 -0.035 0.000 2.581 277 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.291 277 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.291 277 G C 1.213 176.097 174.900 -0.028 0.000 1.277 277 G CA 1.527 46.606 45.100 -0.035 0.000 0.959 277 G HN 1.751 nan 8.290 nan 0.000 0.554 278 K N -0.173 120.208 120.400 -0.031 0.000 2.152 278 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 278 K C 2.900 179.482 176.600 -0.030 0.000 1.048 278 K CA 2.129 58.398 56.287 -0.029 0.000 0.933 278 K CB -0.403 32.079 32.500 -0.030 0.000 0.721 278 K HN 0.463 nan 8.250 nan 0.000 0.447 279 S N 0.159 115.842 115.700 -0.029 0.000 2.368 279 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 279 S C 1.939 176.533 174.600 -0.010 0.000 1.029 279 S CA 1.851 60.039 58.200 -0.021 0.000 0.988 279 S CB -0.344 62.844 63.200 -0.020 0.000 0.838 279 S HN 0.564 nan 8.310 nan 0.000 0.462 280 S N 0.388 116.083 115.700 -0.008 0.000 2.382 280 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 280 S C 1.938 176.524 174.600 -0.024 0.000 1.027 280 S CA 1.701 59.905 58.200 0.007 0.000 0.991 280 S CB -1.485 61.728 63.200 0.022 0.000 0.823 280 S HN 0.578 nan 8.310 nan 0.000 0.469 281 T N 2.043 116.571 114.554 -0.043 0.000 2.708 281 T HA 0.024 4.373 4.350 -0.000 0.000 0.266 281 T C 2.058 176.707 174.700 -0.086 0.000 1.037 281 T CA 1.489 63.540 62.100 -0.082 0.000 1.146 281 T CB -1.228 67.603 68.868 -0.062 0.000 0.865 281 T HN 0.639 nan 8.240 nan 0.000 0.435 282 G N 2.196 110.966 108.800 -0.051 0.000 2.446 282 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 282 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 282 G C 1.602 176.485 174.900 -0.028 0.000 1.168 282 G CA 1.073 46.150 45.100 -0.039 0.000 0.771 282 G HN 0.686 nan 8.290 nan 0.000 0.551 283 I N -1.330 119.237 120.570 -0.005 0.000 2.439 283 I HA 0.216 4.386 4.170 -0.000 0.000 0.251 283 I C 2.751 178.875 176.117 0.011 0.000 1.139 283 I CA 1.199 62.516 61.300 0.028 0.000 1.438 283 I CB -0.329 37.716 38.000 0.075 0.000 1.085 283 I HN 0.131 nan 8.210 nan 0.000 0.427 284 A N 1.963 124.747 122.820 -0.059 0.000 1.933 284 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 284 A C 2.466 179.910 177.584 -0.232 0.000 1.175 284 A CA 1.351 53.270 52.037 -0.197 0.000 0.628 284 A CB -0.658 18.020 19.000 -0.536 0.000 0.814 284 A HN 0.452 nan 8.150 nan 0.000 0.444 285 R N -0.451 119.938 120.500 -0.184 0.000 2.189 285 R HA -0.052 4.288 4.340 -0.000 0.000 0.223 285 R C 1.235 177.488 176.300 -0.079 0.000 1.092 285 R CA 1.039 57.054 56.100 -0.142 0.000 0.989 285 R CB -0.046 30.189 30.300 -0.107 0.000 0.876 285 R HN 0.311 nan 8.270 nan 0.000 0.457 286 K N 0.442 120.815 120.400 -0.045 0.000 2.418 286 K HA 0.096 4.416 4.320 -0.000 0.000 0.195 286 K C 0.807 177.401 176.600 -0.011 0.000 1.035 286 K CA 0.329 56.600 56.287 -0.027 0.000 1.003 286 K CB 0.130 32.629 32.500 -0.002 0.000 0.793 286 K HN 0.181 nan 8.250 nan 0.000 0.494 287 L N 1.780 123.016 121.223 0.022 0.000 2.436 287 L HA 0.057 4.397 4.340 -0.000 0.000 0.265 287 L C 0.555 177.453 176.870 0.046 0.000 1.168 287 L CA -0.405 54.475 54.840 0.067 0.000 0.815 287 L CB 0.170 42.323 42.059 0.157 0.000 1.109 287 L HN 0.006 nan 8.230 nan 0.000 0.462 288 N N 0.480 119.212 118.700 0.052 0.000 2.327 288 N HA 0.104 4.843 4.740 -0.000 0.000 0.257 288 N C -0.211 175.341 175.510 0.071 0.000 1.281 288 N CA -0.445 52.630 53.050 0.043 0.000 0.942 288 N CB 0.233 38.744 38.487 0.040 0.000 1.199 288 N HN 0.480 nan 8.380 nan 0.000 0.532 289 N N 1.735 120.473 118.700 0.064 0.000 2.374 289 N HA 0.010 4.750 4.740 -0.000 0.000 0.241 289 N C -0.278 175.281 175.510 0.081 0.000 1.262 289 N CA 0.443 53.541 53.050 0.080 0.000 0.880 289 N CB -0.138 38.390 38.487 0.068 0.000 1.105 289 N HN 0.456 nan 8.380 nan 0.000 0.438 290 N N -2.029 116.724 118.700 0.088 0.000 2.776 290 N HA -0.130 4.610 4.740 -0.000 0.000 0.250 290 N C 0.239 175.779 175.510 0.050 0.000 1.112 290 N CA 1.078 54.165 53.050 0.062 0.000 0.733 290 N CB -1.708 36.807 38.487 0.047 0.000 1.097 290 N HN 0.674 nan 8.380 nan 0.000 0.558 291 G N 0.064 108.921 108.800 0.094 0.000 2.539 291 G HA2 0.502 4.462 3.960 -0.000 0.000 0.258 291 G HA3 0.502 4.462 3.960 -0.000 0.000 0.258 291 G C -0.128 174.718 174.900 -0.089 0.000 1.202 291 G CA -0.361 44.792 45.100 0.088 0.000 0.851 291 G HN 0.216 nan 8.290 nan 0.000 0.556 292 L N 1.285 122.457 121.223 -0.085 0.000 2.385 292 L HA 0.732 5.071 4.340 -0.000 0.000 0.273 292 L C -0.306 176.490 176.870 -0.124 0.000 0.990 292 L CA -0.903 53.812 54.840 -0.209 0.000 0.821 292 L CB 2.027 44.033 42.059 -0.090 0.000 1.279 292 L HN 0.616 nan 8.230 nan 0.000 0.412 293 M N 5.686 125.155 119.600 -0.217 0.000 2.364 293 M HA 0.572 5.052 4.480 -0.000 0.000 0.334 293 M C -1.946 174.351 176.300 -0.005 0.000 1.107 293 M CA -0.500 54.815 55.300 0.026 0.000 0.988 293 M CB 1.328 34.079 32.600 0.252 0.000 1.673 293 M HN 0.625 nan 8.290 nan 0.000 0.441 294 L N 4.250 125.493 121.223 0.033 0.000 2.325 294 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 294 L C -0.500 176.462 176.870 0.152 0.000 1.004 294 L CA -0.589 54.269 54.840 0.030 0.000 0.823 294 L CB 2.093 44.103 42.059 -0.081 0.000 1.236 294 L HN 0.712 nan 8.230 nan 0.000 0.415 295 T N 2.231 116.880 114.554 0.159 0.000 2.744 295 T HA 0.250 4.600 4.350 -0.000 0.000 0.291 295 T C 0.201 175.050 174.700 0.249 0.000 0.957 295 T CA -0.035 62.161 62.100 0.160 0.000 1.002 295 T CB 0.473 69.395 68.868 0.090 0.000 0.919 295 T HN 0.555 nan 8.240 nan 0.000 0.468 296 Y N 1.334 121.717 120.300 0.137 0.000 2.527 296 Y HA 0.697 5.246 4.550 -0.000 0.000 0.247 296 Y C 0.436 176.430 175.900 0.156 0.000 1.138 296 Y CA -0.656 57.571 58.100 0.211 0.000 1.228 296 Y CB 0.492 39.123 38.460 0.284 0.000 1.252 296 Y HN 0.706 nan 8.280 nan 0.000 0.531 297 G N -0.620 107.991 108.800 -0.316 0.000 2.559 297 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 297 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 297 G C -1.345 173.434 174.900 -0.201 0.000 1.424 297 G CA -0.500 44.440 45.100 -0.266 0.000 0.786 297 G HN 0.626 nan 8.290 nan 0.000 0.485 298 G N -0.853 107.866 108.800 -0.134 0.000 2.732 298 G HA2 0.526 4.486 3.960 -0.000 0.000 0.296 298 G HA3 0.526 4.486 3.960 -0.000 0.000 0.296 298 G C -0.826 174.016 174.900 -0.095 0.000 1.448 298 G CA -0.773 44.262 45.100 -0.108 0.000 0.911 298 G HN 0.554 nan 8.290 nan 0.000 0.528 299 M N 2.245 121.778 119.600 -0.112 0.000 2.201 299 M HA 0.283 4.763 4.480 -0.000 0.000 0.345 299 M C 0.913 177.094 176.300 -0.198 0.000 1.352 299 M CA -0.097 55.127 55.300 -0.127 0.000 1.218 299 M CB 0.845 33.368 32.600 -0.128 0.000 1.512 299 M HN 0.569 nan 8.290 nan 0.000 0.447 300 S N 3.944 119.563 115.700 -0.136 0.000 4.662 300 S HA -0.209 4.261 4.470 -0.000 0.000 0.519 300 S C 0.505 174.866 174.600 -0.398 0.000 0.794 300 S CA 1.074 59.209 58.200 -0.109 0.000 1.208 300 S CB -0.820 62.389 63.200 0.014 0.000 2.250 300 S HN 0.877 nan 8.310 nan 0.000 0.327 301 F N 1.295 121.238 119.950 -0.010 0.000 3.019 301 F HA -0.215 4.312 4.527 -0.000 0.000 0.259 301 F C -0.195 175.601 175.800 -0.007 0.000 0.976 301 F CA 0.657 58.652 58.000 -0.009 0.000 0.876 301 F CB -1.410 37.585 39.000 -0.007 0.000 0.784 301 F HN 0.523 nan 8.300 nan 0.000 0.786 302 Q N 2.459 122.127 119.800 -0.220 0.000 2.523 302 Q HA 0.416 4.755 4.340 -0.000 0.000 0.251 302 Q C -2.106 173.855 176.000 -0.065 0.000 1.033 302 Q CA -1.862 53.833 55.803 -0.181 0.000 0.746 302 Q CB 1.515 30.107 28.738 -0.243 0.000 1.189 302 Q HN 0.325 nan 8.270 nan 0.000 0.508 303 P HA 0.041 nan 4.420 nan 0.000 0.270 303 P C -0.169 177.139 177.300 0.012 0.000 1.223 303 P CA -0.294 62.814 63.100 0.013 0.000 0.785 303 P CB 1.015 32.736 31.700 0.035 0.000 0.923 304 V N 2.372 122.304 119.914 0.031 0.000 2.479 304 V HA 0.097 4.217 4.120 -0.000 0.000 0.281 304 V C 0.766 176.900 176.094 0.067 0.000 1.031 304 V CA 0.678 63.009 62.300 0.050 0.000 1.038 304 V CB -0.080 31.791 31.823 0.081 0.000 0.981 304 V HN 0.583 nan 8.190 nan 0.000 0.478 305 T N 7.085 121.667 114.554 0.048 0.000 2.809 305 T HA 0.584 4.933 4.350 -0.000 0.000 0.296 305 T C -0.439 174.276 174.700 0.026 0.000 1.015 305 T CA -0.285 61.843 62.100 0.045 0.000 0.954 305 T CB 0.616 69.496 68.868 0.020 0.000 0.950 305 T HN 0.295 nan 8.240 nan 0.000 0.450 306 I N 4.553 125.161 120.570 0.063 0.000 2.466 306 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 306 I C -2.390 173.726 176.117 -0.001 0.000 1.026 306 I CA -3.163 58.114 61.300 -0.039 0.000 1.078 306 I CB 1.425 39.395 38.000 -0.049 0.000 1.249 306 I HN 0.314 nan 8.210 nan 0.000 0.429 307 P HA 0.158 nan 4.420 nan 0.000 0.268 307 P C 1.019 178.343 177.300 0.040 0.000 1.204 307 P CA 0.116 63.200 63.100 -0.027 0.000 0.768 307 P CB 0.653 32.312 31.700 -0.069 0.000 0.842 308 T N 0.867 115.493 114.554 0.120 0.000 2.737 308 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 308 T C 1.811 176.591 174.700 0.133 0.000 1.040 308 T CA 2.166 64.374 62.100 0.181 0.000 1.142 308 T CB -0.629 68.301 68.868 0.103 0.000 0.861 308 T HN 0.629 nan 8.240 nan 0.000 0.456 309 S N 1.745 117.507 115.700 0.104 0.000 2.399 309 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 309 S C 2.058 176.721 174.600 0.107 0.000 1.022 309 S CA 0.793 59.097 58.200 0.173 0.000 0.983 309 S CB -0.785 62.564 63.200 0.249 0.000 0.803 309 S HN 0.475 nan 8.310 nan 0.000 0.480 310 L N -0.693 120.507 121.223 -0.039 0.000 2.056 310 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 310 L C 2.616 179.472 176.870 -0.024 0.000 1.078 310 L CA 1.628 56.385 54.840 -0.138 0.000 0.749 310 L CB -0.835 40.912 42.059 -0.520 0.000 0.901 310 L HN 0.288 nan 8.230 nan 0.000 0.433 311 Y N 0.144 120.496 120.300 0.085 0.000 2.145 311 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 311 Y C 2.534 178.421 175.900 -0.021 0.000 1.145 311 Y CA 1.253 59.420 58.100 0.111 0.000 1.148 311 Y CB -0.184 38.321 38.460 0.075 0.000 0.981 311 Y HN 0.039 nan 8.280 nan 0.000 0.507 312 I N -1.600 118.969 120.570 -0.001 0.000 2.233 312 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 312 I C 1.394 177.272 176.117 -0.397 0.000 1.093 312 I CA 1.510 62.608 61.300 -0.337 0.000 1.380 312 I CB -0.312 37.239 38.000 -0.749 0.000 1.067 312 I HN 0.124 nan 8.210 nan 0.000 0.413 313 F N 0.087 120.083 119.950 0.077 0.000 2.746 313 F HA 0.139 4.665 4.527 -0.000 0.000 0.297 313 F C 1.723 177.552 175.800 0.049 0.000 1.113 313 F CA 0.103 58.134 58.000 0.051 0.000 1.367 313 F CB 0.248 39.267 39.000 0.030 0.000 1.111 313 F HN -0.185 nan 8.300 nan 0.000 0.590 314 K N 0.059 120.572 120.400 0.188 0.000 2.438 314 K HA 0.110 4.430 4.320 -0.000 0.000 0.205 314 K C -0.040 176.646 176.600 0.143 0.000 1.033 314 K CA -0.111 56.264 56.287 0.147 0.000 1.089 314 K CB -0.151 32.416 32.500 0.113 0.000 0.857 314 K HN 0.006 nan 8.250 nan 0.000 0.522 315 N N 1.356 120.137 118.700 0.135 0.000 2.714 315 N HA -0.250 4.490 4.740 -0.000 0.000 0.252 315 N C -0.806 174.789 175.510 0.142 0.000 1.014 315 N CA 0.153 53.275 53.050 0.121 0.000 0.735 315 N CB -1.683 36.855 38.487 0.084 0.000 0.924 315 N HN 0.257 nan 8.380 nan 0.000 0.540 316 F N 0.382 120.338 119.950 0.010 0.000 2.399 316 F HA 0.529 5.055 4.527 -0.000 0.000 0.342 316 F C 0.473 176.306 175.800 0.054 0.000 1.106 316 F CA 0.132 58.105 58.000 -0.045 0.000 1.196 316 F CB 0.990 39.855 39.000 -0.226 0.000 1.163 316 F HN 0.067 nan 8.300 nan 0.000 0.547 317 T N 4.153 118.203 114.554 -0.839 0.000 2.886 317 T HA 0.390 4.740 4.350 -0.000 0.000 0.292 317 T C -1.159 173.070 174.700 -0.786 0.000 1.012 317 T CA -0.735 61.084 62.100 -0.469 0.000 0.982 317 T CB 1.387 70.129 68.868 -0.209 0.000 1.018 317 T HN 0.624 nan 8.240 nan 0.000 0.451 318 S N 1.772 117.329 115.700 -0.239 0.000 2.473 318 S HA 0.868 5.337 4.470 -0.000 0.000 0.307 318 S C -0.518 174.089 174.600 0.010 0.000 1.094 318 S CA -0.409 57.740 58.200 -0.086 0.000 1.070 318 S CB 0.795 64.151 63.200 0.260 0.000 1.019 318 S HN 1.011 nan 8.310 nan 0.000 0.480 319 A N 3.404 126.221 122.820 -0.005 0.000 2.504 319 A HA 0.989 5.309 4.320 -0.000 0.000 0.285 319 A C 0.164 177.776 177.584 0.046 0.000 1.261 319 A CA -0.508 51.542 52.037 0.021 0.000 0.741 319 A CB 0.868 19.869 19.000 0.003 0.000 1.327 319 A HN 1.211 nan 8.150 nan 0.000 0.441 320 G N -1.556 107.284 108.800 0.065 0.000 2.597 320 G HA2 0.636 4.596 3.960 -0.000 0.000 0.317 320 G HA3 0.636 4.596 3.960 -0.000 0.000 0.317 320 G C -1.619 173.384 174.900 0.171 0.000 1.230 320 G CA -0.473 44.694 45.100 0.111 0.000 0.996 320 G HN 1.016 nan 8.290 nan 0.000 0.490 321 F N 0.045 120.058 119.950 0.105 0.000 2.573 321 F HA 0.646 5.173 4.527 -0.000 0.000 0.316 321 F C -2.112 173.882 175.800 0.324 0.000 1.148 321 F CA -1.282 56.813 58.000 0.159 0.000 0.940 321 F CB 2.111 41.162 39.000 0.085 0.000 1.214 321 F HN 0.472 nan 8.300 nan 0.000 0.448 322 W N 7.774 128.653 121.300 -0.702 0.000 2.728 322 W HA 0.359 5.018 4.660 -0.000 0.000 0.324 322 W C -0.443 175.725 176.519 -0.584 0.000 1.012 322 W CA -1.277 55.844 57.345 -0.374 0.000 1.279 322 W CB 1.150 30.511 29.460 -0.165 0.000 1.289 322 W HN 0.456 nan 8.180 nan 0.000 0.418 323 V N 4.787 124.516 119.914 -0.308 0.000 2.469 323 V HA -0.246 3.874 4.120 -0.000 0.000 0.251 323 V C 1.799 177.686 176.094 -0.344 0.000 1.064 323 V CA 3.258 65.405 62.300 -0.255 0.000 1.066 323 V CB -0.279 31.654 31.823 0.184 0.000 0.667 323 V HN 0.680 nan 8.190 nan 0.000 0.461 324 T N -0.168 114.034 114.554 -0.587 0.000 2.746 324 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 324 T C 1.802 176.038 174.700 -0.774 0.000 1.039 324 T CA 1.929 63.598 62.100 -0.719 0.000 1.142 324 T CB -0.201 68.076 68.868 -0.986 0.000 0.866 324 T HN 0.596 nan 8.240 nan 0.000 0.444 325 E N 0.819 120.412 120.200 -1.012 0.000 2.112 325 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 325 E C 1.976 178.394 176.600 -0.302 0.000 0.979 325 E CA 0.472 56.531 56.400 -0.570 0.000 0.814 325 E CB -0.543 28.948 29.700 -0.348 0.000 0.762 325 E HN 0.321 nan 8.360 nan 0.000 0.460 326 L N 0.162 121.209 121.223 -0.294 0.000 2.046 326 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 326 L C 1.780 178.560 176.870 -0.150 0.000 1.077 326 L CA 1.710 56.443 54.840 -0.178 0.000 0.747 326 L CB -0.249 41.688 42.059 -0.204 0.000 0.896 326 L HN 0.247 nan 8.230 nan 0.000 0.432 327 L N -0.568 120.552 121.223 -0.171 0.000 2.592 327 L HA 0.068 4.408 4.340 -0.000 0.000 0.227 327 L C 0.929 177.738 176.870 -0.102 0.000 1.127 327 L CA -0.098 54.669 54.840 -0.121 0.000 0.884 327 L CB -0.492 41.507 42.059 -0.101 0.000 1.065 327 L HN 0.154 nan 8.230 nan 0.000 0.457 328 K N 1.447 121.766 120.400 -0.134 0.000 2.298 328 K HA 0.016 4.335 4.320 -0.000 0.000 0.280 328 K C 0.206 176.763 176.600 -0.073 0.000 1.032 328 K CA -0.138 56.086 56.287 -0.106 0.000 0.958 328 K CB 0.412 32.817 32.500 -0.158 0.000 0.978 328 K HN 0.098 nan 8.250 nan 0.000 0.472 329 N N 2.116 120.789 118.700 -0.044 0.000 2.714 329 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 329 N C -1.109 174.382 175.510 -0.031 0.000 1.117 329 N CA 0.876 53.905 53.050 -0.035 0.000 0.719 329 N CB -1.137 37.325 38.487 -0.041 0.000 1.081 329 N HN 0.653 nan 8.380 nan 0.000 0.557 330 N N 0.079 118.758 118.700 -0.035 0.000 2.697 330 N HA 0.142 4.882 4.740 -0.000 0.000 0.253 330 N C 0.750 176.233 175.510 -0.046 0.000 1.604 330 N CA -0.350 52.676 53.050 -0.040 0.000 0.772 330 N CB 0.542 38.997 38.487 -0.054 0.000 1.267 330 N HN 0.152 nan 8.380 nan 0.000 0.510 331 K N 0.331 120.711 120.400 -0.034 0.000 2.103 331 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 331 K C 0.906 177.473 176.600 -0.056 0.000 1.048 331 K CA 1.387 57.647 56.287 -0.044 0.000 0.930 331 K CB 0.402 32.883 32.500 -0.030 0.000 0.716 331 K HN 0.448 nan 8.250 nan 0.000 0.444 332 E N 0.418 120.590 120.200 -0.046 0.000 2.072 332 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 332 E C 1.975 178.538 176.600 -0.061 0.000 0.985 332 E CA 0.875 57.246 56.400 -0.049 0.000 0.801 332 E CB -0.076 29.603 29.700 -0.034 0.000 0.750 332 E HN 0.142 nan 8.360 nan 0.000 0.452 333 L N 1.820 123.004 121.223 -0.063 0.000 2.056 333 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 333 L C 2.240 179.051 176.870 -0.100 0.000 1.078 333 L CA 1.841 56.632 54.840 -0.082 0.000 0.749 333 L CB -0.290 41.702 42.059 -0.113 0.000 0.901 333 L HN -0.090 nan 8.230 nan 0.000 0.433 334 K N -1.444 118.900 120.400 -0.094 0.000 2.026 334 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 334 K C 1.909 178.443 176.600 -0.111 0.000 1.048 334 K CA 1.905 58.134 56.287 -0.097 0.000 0.929 334 K CB -0.249 32.198 32.500 -0.089 0.000 0.713 334 K HN 0.361 nan 8.250 nan 0.000 0.439 335 T N 0.617 115.110 114.554 -0.102 0.000 2.652 335 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 335 T C 1.992 176.614 174.700 -0.131 0.000 1.039 335 T CA 1.991 64.029 62.100 -0.103 0.000 1.153 335 T CB -0.379 68.439 68.868 -0.083 0.000 0.863 335 T HN 0.547 nan 8.240 nan 0.000 0.428 336 S N 0.916 116.536 115.700 -0.132 0.000 2.383 336 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 336 S C 2.148 176.586 174.600 -0.270 0.000 1.026 336 S CA 1.565 59.666 58.200 -0.166 0.000 0.981 336 S CB -0.982 62.145 63.200 -0.121 0.000 0.818 336 S HN 0.473 nan 8.310 nan 0.000 0.472 337 T N 2.861 117.249 114.554 -0.277 0.000 2.737 337 T HA 0.144 4.494 4.350 -0.000 0.000 0.265 337 T C 1.760 176.199 174.700 -0.435 0.000 1.038 337 T CA 1.251 63.077 62.100 -0.457 0.000 1.144 337 T CB -0.571 68.121 68.868 -0.294 0.000 0.866 337 T HN 0.248 nan 8.240 nan 0.000 0.434 338 L N 1.205 122.272 121.223 -0.260 0.000 2.042 338 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 338 L C 2.556 179.299 176.870 -0.211 0.000 1.076 338 L CA 1.151 55.876 54.840 -0.193 0.000 0.749 338 L CB -0.543 41.449 42.059 -0.113 0.000 0.893 338 L HN 0.221 nan 8.230 nan 0.000 0.432 339 N N -0.473 118.096 118.700 -0.219 0.000 2.104 339 N HA -0.254 4.486 4.740 -0.000 0.000 0.190 339 N C 1.791 177.116 175.510 -0.308 0.000 1.024 339 N CA 1.188 54.114 53.050 -0.206 0.000 0.853 339 N CB -0.270 38.111 38.487 -0.177 0.000 1.008 339 N HN 0.306 nan 8.380 nan 0.000 0.424 340 Q N 0.509 120.018 119.800 -0.485 0.000 2.119 340 Q HA 0.045 4.385 4.340 -0.000 0.000 0.201 340 Q C 1.751 177.283 176.000 -0.780 0.000 0.972 340 Q CA 0.955 56.297 55.803 -0.768 0.000 0.847 340 Q CB -0.134 27.971 28.738 -1.055 0.000 0.903 340 Q HN 0.226 nan 8.270 nan 0.000 0.433 341 I N 0.303 120.547 120.570 -0.544 0.000 2.252 341 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 341 I C 2.237 178.267 176.117 -0.146 0.000 1.102 341 I CA 1.139 62.249 61.300 -0.317 0.000 1.385 341 I CB -1.103 36.745 38.000 -0.253 0.000 1.064 341 I HN 0.291 nan 8.210 nan 0.000 0.414 342 I N 1.172 121.704 120.570 -0.063 0.000 2.127 342 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 342 I C 2.777 178.943 176.117 0.081 0.000 1.075 342 I CA 1.641 62.994 61.300 0.088 0.000 1.334 342 I CB -0.487 37.534 38.000 0.035 0.000 1.040 342 I HN 0.143 nan 8.210 nan 0.000 0.405 343 A N 0.204 122.997 122.820 -0.044 0.000 1.940 343 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 343 A C 2.048 179.717 177.584 0.141 0.000 1.176 343 A CA 1.456 53.487 52.037 -0.009 0.000 0.631 343 A CB -0.910 18.012 19.000 -0.130 0.000 0.814 343 A HN 0.551 nan 8.150 nan 0.000 0.446 344 W N -1.131 120.127 121.300 -0.069 0.000 2.402 344 W HA -0.059 4.601 4.660 -0.000 0.000 0.286 344 W C 2.097 178.595 176.519 -0.034 0.000 1.221 344 W CA 0.553 57.844 57.345 -0.090 0.000 1.257 344 W CB -1.273 28.083 29.460 -0.173 0.000 1.120 344 W HN 0.577 nan 8.180 nan 0.000 0.551 345 Y N 0.472 120.913 120.300 0.235 0.000 2.163 345 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 345 Y C 2.437 178.406 175.900 0.114 0.000 1.136 345 Y CA 1.400 59.592 58.100 0.154 0.000 1.147 345 Y CB -0.407 38.131 38.460 0.130 0.000 0.987 345 Y HN -0.041 nan 8.280 nan 0.000 0.509 346 E N 0.258 120.619 120.200 0.268 0.000 2.118 346 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 346 E C 1.454 178.132 176.600 0.131 0.000 0.992 346 E CA 1.451 57.943 56.400 0.154 0.000 0.804 346 E CB -0.142 29.619 29.700 0.102 0.000 0.741 346 E HN 0.573 nan 8.360 nan 0.000 0.458 347 E N -0.598 119.694 120.200 0.154 0.000 2.502 347 E HA 0.057 4.407 4.350 -0.000 0.000 0.194 347 E C 0.759 177.418 176.600 0.099 0.000 1.062 347 E CA 0.265 56.738 56.400 0.123 0.000 0.867 347 E CB 0.459 30.254 29.700 0.158 0.000 0.888 347 E HN 0.351 nan 8.360 nan 0.000 0.510 348 G N 1.843 110.717 108.800 0.123 0.000 2.198 348 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 348 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 348 G C 0.722 175.648 174.900 0.042 0.000 1.025 348 G CA 0.794 45.951 45.100 0.096 0.000 0.769 348 G HN 0.284 nan 8.290 nan 0.000 0.507 349 K N -1.525 118.880 120.400 0.009 0.000 2.361 349 K HA 0.457 4.777 4.320 -0.000 0.000 0.194 349 K C 0.491 176.975 176.600 -0.193 0.000 1.032 349 K CA 0.104 56.295 56.287 -0.159 0.000 1.048 349 K CB 0.630 32.908 32.500 -0.370 0.000 0.842 349 K HN 0.341 nan 8.250 nan 0.000 0.526 350 L N -0.096 121.098 121.223 -0.049 0.000 2.401 350 L HA 0.394 4.734 4.340 -0.000 0.000 0.266 350 L C -1.191 175.804 176.870 0.209 0.000 0.991 350 L CA -0.239 54.584 54.840 -0.028 0.000 0.818 350 L CB 2.488 44.413 42.059 -0.222 0.000 1.321 350 L HN -0.237 nan 8.230 nan 0.000 0.413 351 T N 2.285 116.996 114.554 0.260 0.000 2.876 351 T HA 0.567 4.917 4.350 -0.000 0.000 0.289 351 T C -1.396 173.536 174.700 0.386 0.000 1.014 351 T CA -0.683 61.617 62.100 0.334 0.000 0.986 351 T CB 0.735 69.699 68.868 0.159 0.000 1.021 351 T HN 0.754 nan 8.240 nan 0.000 0.458 352 D N 2.738 123.384 120.400 0.409 0.000 2.294 352 D HA 0.558 5.197 4.640 -0.000 0.000 0.250 352 D C 0.086 176.445 176.300 0.098 0.000 1.058 352 D CA -0.664 53.528 54.000 0.319 0.000 0.950 352 D CB 1.326 42.326 40.800 0.334 0.000 1.158 352 D HN 0.635 nan 8.370 nan 0.000 0.453 353 A N 1.338 124.164 122.820 0.010 0.000 2.371 353 A HA 0.260 4.580 4.320 -0.000 0.000 0.257 353 A C 0.434 178.035 177.584 0.027 0.000 1.089 353 A CA -0.618 51.414 52.037 -0.008 0.000 0.794 353 A CB 0.283 19.259 19.000 -0.040 0.000 1.029 353 A HN 0.395 nan 8.150 nan 0.000 0.488 354 K N 1.590 122.000 120.400 0.017 0.000 2.350 354 K HA 0.284 4.604 4.320 -0.000 0.000 0.279 354 K C 0.095 176.701 176.600 0.011 0.000 1.027 354 K CA 0.197 56.493 56.287 0.015 0.000 0.969 354 K CB 0.946 33.449 32.500 0.006 0.000 0.954 354 K HN 0.623 nan 8.250 nan 0.000 0.474 355 S N 1.715 117.420 115.700 0.008 0.000 2.646 355 S HA 0.435 4.905 4.470 -0.000 0.000 0.276 355 S C 0.464 175.052 174.600 -0.020 0.000 1.222 355 S CA -0.731 57.468 58.200 -0.001 0.000 1.014 355 S CB 0.742 63.941 63.200 -0.001 0.000 0.991 355 S HN 0.351 nan 8.310 nan 0.000 0.533 356 I N 2.333 122.884 120.570 -0.032 0.000 2.312 356 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 356 I C 0.247 176.320 176.117 -0.074 0.000 1.031 356 I CA 0.099 61.370 61.300 -0.048 0.000 1.293 356 I CB 0.593 38.563 38.000 -0.049 0.000 1.403 356 I HN 0.532 nan 8.210 nan 0.000 0.484 357 E N 4.933 125.085 120.200 -0.079 0.000 2.197 357 E HA 0.399 4.749 4.350 -0.000 0.000 0.281 357 E C -0.801 175.719 176.600 -0.134 0.000 0.995 357 E CA -0.535 55.801 56.400 -0.107 0.000 0.808 357 E CB 1.560 31.209 29.700 -0.085 0.000 1.093 357 E HN 0.423 nan 8.360 nan 0.000 0.394 358 T N 3.471 117.911 114.554 -0.191 0.000 2.815 358 T HA 0.310 4.659 4.350 -0.000 0.000 0.289 358 T C -0.109 174.442 174.700 -0.249 0.000 1.000 358 T CA -0.611 61.363 62.100 -0.209 0.000 0.958 358 T CB 0.431 69.150 68.868 -0.248 0.000 0.944 358 T HN 0.229 nan 8.240 nan 0.000 0.442 359 L N 3.415 124.523 121.223 -0.192 0.000 2.331 359 L HA 0.373 4.713 4.340 -0.000 0.000 0.278 359 L C -0.322 176.442 176.870 -0.177 0.000 1.106 359 L CA -0.892 53.834 54.840 -0.191 0.000 0.824 359 L CB 0.463 42.446 42.059 -0.126 0.000 1.142 359 L HN 0.635 nan 8.230 nan 0.000 0.443 360 Y N 3.502 123.580 120.300 -0.369 0.000 2.452 360 Y HA 0.106 4.656 4.550 -0.000 0.000 0.348 360 Y C 0.598 176.426 175.900 -0.120 0.000 0.985 360 Y CA -0.905 57.028 58.100 -0.280 0.000 1.214 360 Y CB 0.486 38.709 38.460 -0.394 0.000 1.136 360 Y HN 0.670 nan 8.280 nan 0.000 0.523 361 D N 2.546 122.607 120.400 -0.565 0.000 2.431 361 D HA 0.196 4.836 4.640 -0.000 0.000 0.213 361 D C 1.498 177.451 176.300 -0.578 0.000 1.130 361 D CA 0.377 54.113 54.000 -0.440 0.000 0.834 361 D CB 0.159 40.821 40.800 -0.230 0.000 0.985 361 D HN 0.812 nan 8.370 nan 0.000 0.504 362 G N 0.392 108.538 108.800 -1.090 0.000 2.175 362 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.244 362 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.244 362 G C 1.197 175.937 174.900 -0.266 0.000 0.982 362 G CA 0.869 45.580 45.100 -0.649 0.000 0.641 362 G HN 0.587 nan 8.290 nan 0.000 0.527 363 T N -2.412 111.998 114.554 -0.240 0.000 3.043 363 T HA 0.338 4.688 4.350 -0.000 0.000 0.263 363 T C 0.880 175.545 174.700 -0.059 0.000 1.094 363 T CA 1.557 63.589 62.100 -0.112 0.000 1.127 363 T CB 0.515 69.322 68.868 -0.102 0.000 0.905 363 T HN 0.607 nan 8.240 nan 0.000 0.490 364 K N 1.690 122.058 120.400 -0.054 0.000 2.378 364 K HA 0.526 4.846 4.320 -0.000 0.000 0.252 364 K C -3.193 173.473 176.600 0.110 0.000 0.931 364 K CA -2.639 53.650 56.287 0.004 0.000 0.794 364 K CB 1.813 34.294 32.500 -0.032 0.000 1.181 364 K HN -0.127 nan 8.250 nan 0.000 0.425 365 P HA -0.098 nan 4.420 nan 0.000 0.262 365 P C 0.454 177.842 177.300 0.146 0.000 1.182 365 P CA -0.143 63.060 63.100 0.172 0.000 0.761 365 P CB 0.477 32.248 31.700 0.118 0.000 0.795 366 L N 4.906 126.276 121.223 0.245 0.000 2.043 366 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 366 L C 2.377 179.339 176.870 0.152 0.000 1.075 366 L CA 1.963 56.846 54.840 0.072 0.000 0.752 366 L CB -1.242 40.740 42.059 -0.128 0.000 0.891 366 L HN 0.574 nan 8.230 nan 0.000 0.432 367 H N -1.192 117.972 119.070 0.156 0.000 2.456 367 H HA -0.140 4.416 4.556 -0.000 0.000 0.296 367 H C 1.689 177.105 175.328 0.147 0.000 1.079 367 H CA 1.654 57.811 56.048 0.181 0.000 1.322 367 H CB -0.469 29.376 29.762 0.138 0.000 1.388 367 H HN 0.564 nan 8.280 nan 0.000 0.538 368 E N 0.353 120.247 120.200 -0.510 0.000 2.152 368 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 368 E C 2.295 178.791 176.600 -0.175 0.000 0.983 368 E CA 0.649 56.845 56.400 -0.340 0.000 0.818 368 E CB 0.125 29.620 29.700 -0.341 0.000 0.758 368 E HN 0.264 nan 8.360 nan 0.000 0.467 369 L N -0.198 120.915 121.223 -0.183 0.000 2.046 369 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 369 L C 1.990 178.624 176.870 -0.394 0.000 1.077 369 L CA 1.647 56.312 54.840 -0.290 0.000 0.747 369 L CB -0.569 41.258 42.059 -0.386 0.000 0.896 369 L HN 0.174 nan 8.230 nan 0.000 0.432 370 Y N -0.775 119.360 120.300 -0.275 0.000 2.263 370 Y HA -0.201 4.349 4.550 -0.000 0.000 0.292 370 Y C 2.661 178.420 175.900 -0.235 0.000 1.130 370 Y CA 0.994 58.836 58.100 -0.430 0.000 1.179 370 Y CB -0.227 37.845 38.460 -0.646 0.000 0.998 370 Y HN 0.231 nan 8.280 nan 0.000 0.532 371 Q N -0.002 119.819 119.800 0.035 0.000 2.084 371 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 371 Q C 1.518 177.513 176.000 -0.008 0.000 0.978 371 Q CA 1.622 57.457 55.803 0.054 0.000 0.844 371 Q CB -0.120 28.661 28.738 0.071 0.000 0.898 371 Q HN 0.445 nan 8.270 nan 0.000 0.426 372 D N -0.232 120.129 120.400 -0.065 0.000 2.117 372 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 372 D C 1.862 178.112 176.300 -0.084 0.000 0.987 372 D CA 1.373 55.328 54.000 -0.075 0.000 0.829 372 D CB -0.556 40.180 40.800 -0.106 0.000 0.961 372 D HN 0.375 nan 8.370 nan 0.000 0.460 373 G N 0.633 109.350 108.800 -0.138 0.000 2.440 373 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 373 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 373 G C 1.860 176.734 174.900 -0.043 0.000 1.154 373 G CA 0.863 45.883 45.100 -0.133 0.000 0.767 373 G HN 0.240 nan 8.290 nan 0.000 0.552 374 V N 1.520 121.432 119.914 -0.002 0.000 2.295 374 V HA -0.125 3.994 4.120 -0.000 0.000 0.246 374 V C 3.329 179.445 176.094 0.037 0.000 1.049 374 V CA 2.065 64.400 62.300 0.059 0.000 1.024 374 V CB -0.890 30.997 31.823 0.107 0.000 0.648 374 V HN 0.469 nan 8.190 nan 0.000 0.447 375 A N 0.196 123.028 122.820 0.021 0.000 2.019 375 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 375 A C 1.735 179.322 177.584 0.005 0.000 1.164 375 A CA 1.782 53.828 52.037 0.015 0.000 0.644 375 A CB -0.441 18.564 19.000 0.008 0.000 0.805 375 A HN 0.612 nan 8.150 nan 0.000 0.449 376 N N -0.495 118.200 118.700 -0.008 0.000 2.235 376 N HA 0.110 4.850 4.740 -0.000 0.000 0.209 376 N C 0.952 176.459 175.510 -0.006 0.000 1.122 376 N CA 0.395 53.437 53.050 -0.013 0.000 0.845 376 N CB 0.381 38.849 38.487 -0.032 0.000 1.004 376 N HN 0.276 nan 8.380 nan 0.000 0.499 377 S N 0.864 116.569 115.700 0.009 0.000 2.442 377 S HA -0.039 4.430 4.470 -0.000 0.000 0.236 377 S C 1.708 176.320 174.600 0.021 0.000 1.007 377 S CA 0.926 59.139 58.200 0.021 0.000 0.965 377 S CB 0.113 63.339 63.200 0.044 0.000 0.773 377 S HN 0.374 nan 8.310 nan 0.000 0.504 378 K N 0.853 121.263 120.400 0.017 0.000 2.362 378 K HA -0.053 4.267 4.320 -0.000 0.000 0.200 378 K C 0.996 177.601 176.600 0.009 0.000 1.046 378 K CA 0.996 57.292 56.287 0.015 0.000 0.952 378 K CB -0.080 32.428 32.500 0.013 0.000 0.753 378 K HN 0.253 nan 8.250 nan 0.000 0.466 379 D N -0.013 120.389 120.400 0.003 0.000 2.224 379 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 379 D C 0.925 177.224 176.300 -0.002 0.000 0.965 379 D CA 0.843 54.841 54.000 -0.003 0.000 0.852 379 D CB 0.440 41.233 40.800 -0.012 0.000 0.947 379 D HN 0.323 nan 8.370 nan 0.000 0.494 380 G N -0.249 108.553 108.800 0.004 0.000 2.361 380 G HA2 0.091 4.051 3.960 -0.000 0.000 0.305 380 G HA3 0.091 4.051 3.960 -0.000 0.000 0.305 380 G C -1.323 173.585 174.900 0.013 0.000 1.367 380 G CA -1.050 44.055 45.100 0.008 0.000 0.951 380 G HN -0.003 nan 8.290 nan 0.000 0.615 381 K N 0.910 121.325 120.400 0.024 0.000 2.472 381 K HA 0.286 4.606 4.320 -0.000 0.000 0.280 381 K C 0.151 176.757 176.600 0.010 0.000 1.028 381 K CA 0.400 56.709 56.287 0.037 0.000 1.045 381 K CB 0.391 32.927 32.500 0.059 0.000 0.902 381 K HN 0.385 nan 8.250 nan 0.000 0.478 382 Q N 3.920 123.721 119.800 0.001 0.000 2.303 382 Q HA 0.280 4.620 4.340 -0.000 0.000 0.257 382 Q C -0.923 175.038 176.000 -0.065 0.000 0.941 382 Q CA -0.825 54.946 55.803 -0.053 0.000 0.931 382 Q CB 1.393 30.083 28.738 -0.080 0.000 1.215 382 Q HN 0.506 nan 8.270 nan 0.000 0.437 383 L N 4.053 125.219 121.223 -0.095 0.000 2.325 383 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 383 L C -1.190 175.557 176.870 -0.207 0.000 1.004 383 L CA -0.572 54.209 54.840 -0.098 0.000 0.823 383 L CB 1.112 43.138 42.059 -0.055 0.000 1.236 383 L HN 0.428 nan 8.230 nan 0.000 0.415 384 I N 4.384 124.776 120.570 -0.297 0.000 2.342 384 I HA 0.444 4.613 4.170 -0.000 0.000 0.291 384 I C 0.609 176.503 176.117 -0.372 0.000 1.010 384 I CA 0.267 61.268 61.300 -0.498 0.000 1.308 384 I CB 1.472 38.877 38.000 -0.992 0.000 1.400 384 I HN 0.769 nan 8.210 nan 0.000 0.488 385 T N 2.851 117.159 114.554 -0.410 0.000 2.949 385 T HA 0.771 5.121 4.350 -0.000 0.000 0.287 385 T C -0.611 173.824 174.700 -0.443 0.000 1.034 385 T CA -0.631 61.314 62.100 -0.258 0.000 1.018 385 T CB 1.484 70.274 68.868 -0.131 0.000 1.135 385 T HN 0.253 nan 8.240 nan 0.000 0.532 386 Y N 0.000 120.274 120.300 -0.044 0.000 2.660 386 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 386 Y CA 0.000 58.106 58.100 0.009 0.000 1.940 386 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 386 Y HN 0.000 nan 8.280 nan 0.000 0.758