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 1ky9_1_B DATA FIRST_RESID 11 DATA SEQUENCE QXPSLAPXLE KVXPSVVSIN VEGSTTVNTP RXPRNFQQFF GXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXGQ QQKFXALGSG VIIDADKGYV VTNNHVVDNA DATA SEQUENCE TVIKVQLSDG RKFDAKXVGK DPRSDIALIQ IQNPKNLTAI KXADSDALRV DATA SEQUENCE GDYTVAIGNP FGLGETVTSG IVSALGRXXX XXXXXENFIQ TDAAINRGNA DATA SEQUENCE GGALVNLNGE LIGINTAILA PDGGNIGIGF AIPSNXVKNL TSQXVEYGQV DATA SEQUENCE KRGELGIXGT ELNSELAKAX KVDAQRGAFV SQVLPNSSAA KAGIKAGDVI DATA SEQUENCE TSLNGKPISS FAALRAQVGT XPVGSKLTLG LLRDGKQVNV NLELQQSSQN DATA SEQUENCE QVDSSSIFNX XXXXEXSNKG KDQGVVVNNV KTGTPAAQIG LKKGDVIIGA DATA SEQUENCE NQQAVKNIAE LRKVLDSKPS VLALNIQRGD STIYLL 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 11 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 11 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 14 S N -0.236 115.445 115.700 -0.031 0.000 2.543 14 S HA 0.412 4.894 4.470 0.020 0.000 0.274 14 S C -0.324 174.258 174.600 -0.030 0.000 1.149 14 S CA -0.746 57.437 58.200 -0.028 0.000 0.866 14 S CB 0.736 63.926 63.200 -0.017 0.000 1.111 14 S HN 0.433 nan 8.310 nan 0.000 0.457 15 L N 3.019 124.224 121.223 -0.030 0.000 2.558 15 L HA 0.242 4.594 4.340 0.020 0.000 0.225 15 L C 2.529 179.392 176.870 -0.011 0.000 1.128 15 L CA 0.771 55.596 54.840 -0.025 0.000 0.868 15 L CB -0.525 41.518 42.059 -0.027 0.000 1.006 15 L HN 0.824 nan 8.230 nan 0.000 0.454 16 A N 0.452 123.267 122.820 -0.009 0.000 1.940 16 A HA -0.041 4.291 4.320 0.020 0.000 0.219 16 A C -1.136 176.447 177.584 -0.001 0.000 1.176 16 A CA 0.907 52.942 52.037 -0.003 0.000 0.631 16 A CB -1.445 17.554 19.000 -0.002 0.000 0.814 16 A HN 0.220 nan 8.150 nan 0.000 0.446 20 E N 1.567 121.772 120.200 0.007 0.000 2.204 20 E HA -0.137 4.225 4.350 0.020 0.000 0.194 20 E C 1.270 177.875 176.600 0.008 0.000 0.989 20 E CA 0.971 57.376 56.400 0.008 0.000 0.824 20 E CB 0.181 29.886 29.700 0.007 0.000 0.756 20 E HN 0.359 nan 8.360 nan 0.000 0.477 21 K N 0.201 120.605 120.400 0.007 0.000 2.426 21 K HA 0.095 4.427 4.320 0.020 0.000 0.193 21 K C 0.491 177.096 176.600 0.008 0.000 1.028 21 K CA 0.041 56.332 56.287 0.007 0.000 1.047 21 K CB 0.825 33.329 32.500 0.006 0.000 0.821 21 K HN -0.087 nan 8.250 nan 0.000 0.513 25 S N -0.425 115.279 115.700 0.006 0.000 2.524 25 S HA 0.140 4.622 4.470 0.020 0.000 0.216 25 S C 0.771 175.374 174.600 0.004 0.000 0.987 25 S CA 0.186 58.387 58.200 0.001 0.000 0.909 25 S CB 0.501 63.703 63.200 0.002 0.000 0.781 25 S HN -0.002 nan 8.310 nan 0.000 0.521 26 V N 3.389 123.310 119.914 0.011 0.000 2.465 26 V HA 0.467 4.599 4.120 0.020 0.000 0.279 26 V C 0.184 176.289 176.094 0.018 0.000 1.045 26 V CA -0.566 61.743 62.300 0.014 0.000 0.938 26 V CB 1.202 33.035 31.823 0.018 0.000 0.986 26 V HN 0.242 nan 8.190 nan 0.000 0.467 27 V N 2.613 122.537 119.914 0.017 0.000 3.103 27 V HA 0.843 4.974 4.120 0.020 0.000 0.318 27 V C -0.126 175.985 176.094 0.028 0.000 1.114 27 V CA -0.491 61.824 62.300 0.026 0.000 1.020 27 V CB 2.393 34.228 31.823 0.019 0.000 1.085 27 V HN 0.733 nan 8.190 nan 0.000 0.446 28 S N 1.544 117.266 115.700 0.038 0.000 2.638 28 S HA 0.829 5.311 4.470 0.020 0.000 0.298 28 S C -0.514 174.109 174.600 0.038 0.000 1.111 28 S CA -0.559 57.663 58.200 0.036 0.000 1.027 28 S CB 1.320 64.544 63.200 0.041 0.000 1.064 28 S HN 0.721 nan 8.310 nan 0.000 0.525 29 I N 2.020 122.609 120.570 0.032 0.000 2.534 29 I HA 0.363 4.545 4.170 0.020 0.000 0.288 29 I C -1.238 174.899 176.117 0.034 0.000 1.077 29 I CA -0.617 60.702 61.300 0.032 0.000 1.051 29 I CB 2.181 40.193 38.000 0.020 0.000 1.234 29 I HN 0.473 nan 8.210 nan 0.000 0.425 30 N N 4.517 123.239 118.700 0.035 0.000 2.442 30 N HA 0.543 5.295 4.740 0.020 0.000 0.274 30 N C -1.128 174.397 175.510 0.024 0.000 1.002 30 N CA -0.277 52.792 53.050 0.031 0.000 0.910 30 N CB 2.269 40.772 38.487 0.025 0.000 1.244 30 N HN 0.169 nan 8.380 nan 0.000 0.492 31 V N 1.362 121.293 119.914 0.028 0.000 2.630 31 V HA 0.509 4.641 4.120 0.020 0.000 0.305 31 V C -0.108 175.942 176.094 -0.074 0.000 1.046 31 V CA -0.717 61.591 62.300 0.014 0.000 0.934 31 V CB 1.828 33.700 31.823 0.083 0.000 1.003 31 V HN 0.606 nan 8.190 nan 0.000 0.451 32 E N 1.798 121.907 120.200 -0.150 0.000 2.256 32 E HA 0.729 5.091 4.350 0.020 0.000 0.268 32 E C -0.464 175.897 176.600 -0.398 0.000 0.877 32 E CA -0.323 55.896 56.400 -0.301 0.000 0.757 32 E CB 2.195 31.796 29.700 -0.165 0.000 1.183 32 E HN 0.922 nan 8.360 nan 0.000 0.418 33 G N 1.380 109.695 108.800 -0.809 0.000 2.495 33 G HA2 0.467 4.439 3.960 0.020 0.000 0.294 33 G HA3 0.467 4.439 3.960 0.020 0.000 0.294 33 G C -1.199 173.420 174.900 -0.469 0.000 1.397 33 G CA -0.158 44.630 45.100 -0.519 0.000 0.790 33 G HN 0.641 nan 8.290 nan 0.000 0.486 34 S N -1.835 113.942 115.700 0.127 0.000 2.740 34 S HA 0.923 5.405 4.470 0.020 0.000 0.300 34 S C -0.436 174.402 174.600 0.397 0.000 1.147 34 S CA 0.102 58.474 58.200 0.287 0.000 0.871 34 S CB 2.100 65.380 63.200 0.133 0.000 1.173 34 S HN 1.828 nan 8.310 nan 0.000 0.510 35 T N -0.704 114.009 114.554 0.265 0.000 2.718 35 T HA 0.508 4.870 4.350 0.020 0.000 0.306 35 T C -1.543 173.219 174.700 0.103 0.000 1.485 35 T CA -0.415 61.779 62.100 0.155 0.000 0.997 35 T CB 1.333 70.253 68.868 0.087 0.000 1.504 35 T HN 0.723 nan 8.240 nan 0.000 0.497 36 T N 1.955 116.548 114.554 0.065 0.000 2.743 36 T HA 0.610 4.972 4.350 0.020 0.000 0.293 36 T C -0.397 174.329 174.700 0.043 0.000 0.945 36 T CA -0.288 61.844 62.100 0.053 0.000 1.030 36 T CB 0.807 69.699 68.868 0.041 0.000 0.912 36 T HN 0.588 nan 8.240 nan 0.000 0.483 37 V N 4.713 124.657 119.914 0.049 0.000 2.919 37 V HA 0.551 4.683 4.120 0.020 0.000 0.316 37 V C -0.490 175.633 176.094 0.047 0.000 1.077 37 V CA -1.076 61.253 62.300 0.047 0.000 0.977 37 V CB 2.064 33.920 31.823 0.055 0.000 1.039 37 V HN 0.796 nan 8.190 nan 0.000 0.441 38 N N 1.842 120.573 118.700 0.052 0.000 2.513 38 N HA 0.260 5.012 4.740 0.020 0.000 0.274 38 N C -0.408 175.136 175.510 0.057 0.000 1.189 38 N CA -0.123 52.960 53.050 0.055 0.000 0.975 38 N CB 0.964 39.493 38.487 0.070 0.000 1.157 38 N HN 0.724 nan 8.380 nan 0.000 0.465 39 T N 2.986 117.571 114.554 0.052 0.000 2.752 39 T HA 0.220 4.582 4.350 0.020 0.000 0.295 39 T C -2.097 172.634 174.700 0.052 0.000 0.923 39 T CA -0.768 61.360 62.100 0.046 0.000 1.112 39 T CB 0.297 69.188 68.868 0.038 0.000 0.884 39 T HN 0.253 nan 8.240 nan 0.000 0.525 40 P HA 0.145 nan 4.420 nan 0.000 0.264 40 P C 0.278 177.595 177.300 0.029 0.000 1.193 40 P CA -0.182 62.938 63.100 0.034 0.000 0.763 40 P CB 0.610 32.321 31.700 0.019 0.000 0.810 44 R N 1.477 121.954 120.500 -0.038 0.000 2.310 44 R HA 0.542 4.894 4.340 0.020 0.000 0.324 44 R C -0.643 175.624 176.300 -0.055 0.000 0.955 44 R CA -0.552 55.516 56.100 -0.053 0.000 0.830 44 R CB 0.282 30.564 30.300 -0.031 0.000 1.154 44 R HN 0.351 nan 8.270 nan 0.000 0.458 45 N N 3.757 122.394 118.700 -0.105 0.000 2.511 45 N HA 0.051 4.803 4.740 0.020 0.000 0.249 45 N C 0.373 175.780 175.510 -0.170 0.000 0.971 45 N CA -0.276 52.669 53.050 -0.176 0.000 0.938 45 N CB 0.601 38.967 38.487 -0.201 0.000 1.131 45 N HN 0.440 nan 8.380 nan 0.000 0.505 46 F N 2.618 122.510 119.950 -0.097 0.000 2.771 46 F HA 0.083 4.621 4.527 0.019 0.000 0.299 46 F C 1.019 176.769 175.800 -0.084 0.000 1.177 46 F CA 0.156 58.105 58.000 -0.085 0.000 1.450 46 F CB -0.086 38.881 39.000 -0.055 0.000 1.114 46 F HN 0.458 nan 8.300 nan 0.000 0.587 47 Q N 1.126 120.661 119.800 -0.441 0.000 2.211 47 Q HA 0.219 4.571 4.340 0.020 0.000 0.301 47 Q C -0.378 175.368 176.000 -0.424 0.000 0.884 47 Q CA -0.329 55.268 55.803 -0.343 0.000 1.115 47 Q CB 0.216 28.687 28.738 -0.445 0.000 1.217 47 Q HN 0.683 nan 8.270 nan 0.000 0.451 48 Q N 1.361 120.907 119.800 -0.422 0.000 3.147 48 Q HA 0.219 4.571 4.340 0.020 0.000 0.224 48 Q C -1.509 174.269 176.000 -0.370 0.000 0.901 48 Q CA -0.763 54.727 55.803 -0.523 0.000 0.729 48 Q CB 0.577 29.136 28.738 -0.299 0.000 1.363 48 Q HN 0.400 nan 8.270 nan 0.000 0.467 49 F N 3.666 123.670 119.950 0.091 0.000 2.556 49 F HA 0.286 4.817 4.527 0.006 0.000 0.344 49 F C 0.310 176.284 175.800 0.289 0.000 1.255 49 F CA -1.224 56.887 58.000 0.185 0.000 1.091 49 F CB -1.086 37.996 39.000 0.137 0.000 1.325 49 F HN 0.316 nan 8.300 nan 0.000 0.627 50 F N 1.452 121.478 119.950 0.126 0.000 2.290 50 F HA 0.644 5.180 4.527 0.014 0.000 0.282 50 F C 1.020 176.882 175.800 0.103 0.000 1.251 50 F CA -0.423 57.630 58.000 0.088 0.000 1.269 50 F CB -0.569 38.457 39.000 0.043 0.000 1.455 50 F HN 0.902 nan 8.300 nan 0.000 0.501 80 Q N 1.203 121.027 119.800 0.040 0.000 2.386 80 Q HA 0.549 4.901 4.340 0.020 0.000 0.274 80 Q C -1.218 174.813 176.000 0.052 0.000 1.011 80 Q CA -1.269 54.559 55.803 0.042 0.000 0.867 80 Q CB 1.907 30.669 28.738 0.039 0.000 1.409 80 Q HN 0.327 nan 8.270 nan 0.000 0.395 81 Q N 1.426 121.259 119.800 0.056 0.000 2.373 81 Q HA 0.305 4.656 4.340 0.020 0.000 0.255 81 Q C -0.966 175.079 176.000 0.076 0.000 0.980 81 Q CA 0.241 56.087 55.803 0.072 0.000 0.882 81 Q CB 1.212 29.993 28.738 0.072 0.000 1.249 81 Q HN 0.566 nan 8.270 nan 0.000 0.438 82 Q N 0.907 120.769 119.800 0.104 0.000 2.305 82 Q HA 0.337 4.689 4.340 0.020 0.000 0.271 82 Q C -1.216 174.879 176.000 0.157 0.000 1.046 82 Q CA -0.349 55.521 55.803 0.111 0.000 0.798 82 Q CB 1.711 30.516 28.738 0.112 0.000 1.286 82 Q HN 0.268 nan 8.270 nan 0.000 0.435 83 K N 2.417 122.875 120.400 0.097 0.000 2.237 83 K HA 0.564 4.896 4.320 0.020 0.000 0.270 83 K C -0.376 176.286 176.600 0.102 0.000 1.015 83 K CA -0.157 56.150 56.287 0.032 0.000 0.949 83 K CB 0.589 33.067 32.500 -0.038 0.000 0.976 83 K HN 0.559 nan 8.250 nan 0.000 0.472 87 L N 0.223 121.501 121.223 0.092 0.000 2.472 87 L HA 0.983 5.335 4.340 0.020 0.000 0.260 87 L C -0.307 176.587 176.870 0.040 0.000 0.963 87 L CA 0.178 55.053 54.840 0.059 0.000 0.829 87 L CB 1.938 44.031 42.059 0.057 0.000 1.348 87 L HN 1.788 nan 8.230 nan 0.000 0.408 88 G N 1.476 110.287 108.800 0.018 0.000 2.682 88 G HA2 0.615 4.587 3.960 0.020 0.000 0.303 88 G HA3 0.615 4.587 3.960 0.020 0.000 0.303 88 G C -1.761 173.139 174.900 -0.000 0.000 1.341 88 G CA -0.459 44.639 45.100 -0.003 0.000 0.784 88 G HN 0.665 nan 8.290 nan 0.000 0.497 89 S N -1.953 113.743 115.700 -0.006 0.000 2.704 89 S HA 0.918 5.400 4.470 0.020 0.000 0.305 89 S C 0.094 174.692 174.600 -0.003 0.000 1.107 89 S CA 0.038 58.240 58.200 0.004 0.000 0.993 89 S CB 1.730 64.936 63.200 0.010 0.000 1.110 89 S HN 1.393 nan 8.310 nan 0.000 0.534 90 G N -0.341 108.462 108.800 0.005 0.000 2.684 90 G HA2 0.618 4.589 3.960 0.020 0.000 0.290 90 G HA3 0.618 4.589 3.960 0.020 0.000 0.290 90 G C -2.001 172.903 174.900 0.008 0.000 1.425 90 G CA -0.447 44.655 45.100 0.003 0.000 0.822 90 G HN 0.611 nan 8.290 nan 0.000 0.482 91 V N 0.988 120.906 119.914 0.008 0.000 2.531 91 V HA 0.382 4.514 4.120 0.020 0.000 0.301 91 V C 0.076 176.176 176.094 0.009 0.000 1.034 91 V CA -0.615 61.690 62.300 0.008 0.000 0.865 91 V CB 1.648 33.478 31.823 0.011 0.000 0.995 91 V HN 0.665 nan 8.190 nan 0.000 0.424 92 I N 5.037 125.609 120.570 0.002 0.000 2.587 92 I HA 0.076 4.258 4.170 0.020 0.000 0.284 92 I C 0.682 176.807 176.117 0.014 0.000 1.134 92 I CA 0.460 61.759 61.300 -0.000 0.000 1.410 92 I CB 0.781 38.765 38.000 -0.025 0.000 1.392 92 I HN 0.567 nan 8.210 nan 0.000 0.545 93 I N 4.195 124.789 120.570 0.039 0.000 4.323 93 I HA 0.152 4.334 4.170 0.020 0.000 0.328 93 I C 0.052 176.209 176.117 0.066 0.000 1.310 93 I CA 0.754 62.081 61.300 0.045 0.000 1.186 93 I CB 0.253 38.276 38.000 0.037 0.000 1.130 93 I HN 0.475 nan 8.210 nan 0.000 0.411 94 D N -0.244 120.206 120.400 0.083 0.000 2.386 94 D HA 0.406 5.058 4.640 0.020 0.000 0.247 94 D C 0.805 177.084 176.300 -0.036 0.000 1.336 94 D CA 0.130 54.165 54.000 0.058 0.000 0.976 94 D CB 1.561 42.464 40.800 0.172 0.000 1.257 94 D HN 0.035 nan 8.370 nan 0.000 0.570 95 A N 3.406 126.200 122.820 -0.043 0.000 1.933 95 A HA -0.154 4.178 4.320 0.020 0.000 0.218 95 A C 1.613 179.132 177.584 -0.107 0.000 1.175 95 A CA 1.541 53.534 52.037 -0.073 0.000 0.628 95 A CB -0.095 18.875 19.000 -0.051 0.000 0.814 95 A HN 0.530 nan 8.150 nan 0.000 0.444 96 D N -0.632 119.705 120.400 -0.104 0.000 2.103 96 D HA -0.043 4.608 4.640 0.020 0.000 0.199 96 D C 1.840 178.021 176.300 -0.199 0.000 0.978 96 D CA 0.968 54.895 54.000 -0.122 0.000 0.829 96 D CB 0.026 40.771 40.800 -0.091 0.000 0.981 96 D HN 0.135 nan 8.370 nan 0.000 0.464 97 K N -0.267 119.946 120.400 -0.313 0.000 2.459 97 K HA 0.140 4.472 4.320 0.020 0.000 0.193 97 K C 0.883 177.135 176.600 -0.581 0.000 1.030 97 K CA 0.597 56.541 56.287 -0.571 0.000 1.026 97 K CB 0.377 32.214 32.500 -1.105 0.000 0.809 97 K HN 0.217 nan 8.250 nan 0.000 0.504 98 G N 1.783 110.369 108.800 -0.357 0.000 2.272 98 G HA2 -0.290 3.682 3.960 0.020 0.000 0.280 98 G HA3 -0.290 3.682 3.960 0.020 0.000 0.280 98 G C -0.413 174.403 174.900 -0.140 0.000 1.067 98 G CA -0.036 44.916 45.100 -0.246 0.000 0.902 98 G HN 0.394 nan 8.290 nan 0.000 0.500 99 Y N -0.821 119.440 120.300 -0.064 0.000 2.404 99 Y HA 0.439 5.001 4.550 0.020 0.000 0.344 99 Y C 0.675 176.546 175.900 -0.048 0.000 0.995 99 Y CA -1.145 56.925 58.100 -0.049 0.000 1.201 99 Y CB 1.456 39.892 38.460 -0.041 0.000 1.151 99 Y HN 0.065 nan 8.280 nan 0.000 0.517 100 V N 5.797 125.791 119.914 0.134 0.000 2.448 100 V HA 0.217 4.348 4.120 0.020 0.000 0.295 100 V C -0.383 175.728 176.094 0.028 0.000 1.025 100 V CA -0.886 61.445 62.300 0.052 0.000 0.859 100 V CB 1.786 33.623 31.823 0.023 0.000 0.988 100 V HN 0.498 nan 8.190 nan 0.000 0.431 101 V N 5.326 125.248 119.914 0.012 0.000 2.607 101 V HA 0.786 4.918 4.120 0.020 0.000 0.289 101 V C 0.200 176.291 176.094 -0.005 0.000 1.053 101 V CA 0.777 63.074 62.300 -0.005 0.000 0.996 101 V CB 1.755 33.572 31.823 -0.010 0.000 0.995 101 V HN 1.105 nan 8.190 nan 0.000 0.476 102 T N 4.007 118.554 114.554 -0.013 0.000 2.665 102 T HA 0.413 4.774 4.350 0.020 0.000 0.303 102 T C -0.982 173.694 174.700 -0.040 0.000 1.334 102 T CA -0.721 61.364 62.100 -0.025 0.000 1.011 102 T CB 1.247 70.096 68.868 -0.031 0.000 1.573 102 T HN 0.745 nan 8.240 nan 0.000 0.492 103 N N 2.389 121.032 118.700 -0.095 0.000 2.529 103 N HA 0.269 5.020 4.740 0.020 0.000 0.278 103 N C 1.134 176.557 175.510 -0.144 0.000 1.146 103 N CA -0.570 52.405 53.050 -0.125 0.000 0.980 103 N CB 0.648 38.946 38.487 -0.315 0.000 1.124 103 N HN 0.616 nan 8.380 nan 0.000 0.458 104 N N 1.870 120.552 118.700 -0.030 0.000 2.381 104 N HA -0.202 4.549 4.740 0.020 0.000 0.182 104 N C 0.906 176.424 175.510 0.013 0.000 1.025 104 N CA 0.868 53.918 53.050 0.000 0.000 0.888 104 N CB -0.014 38.498 38.487 0.041 0.000 0.965 104 N HN 0.724 nan 8.380 nan 0.000 0.438 105 H N -0.778 118.305 119.070 0.021 0.000 2.555 105 H HA 0.064 4.633 4.556 0.021 0.000 0.269 105 H C 1.522 176.862 175.328 0.020 0.000 0.988 105 H CA 0.414 56.467 56.048 0.008 0.000 1.178 105 H CB 0.083 29.844 29.762 -0.002 0.000 1.373 105 H HN 0.069 nan 8.280 nan 0.000 0.588 106 V N 1.371 121.133 119.914 -0.254 0.000 2.521 106 V HA -0.128 4.004 4.120 0.020 0.000 0.239 106 V C 2.877 178.986 176.094 0.024 0.000 1.053 106 V CA 1.020 63.249 62.300 -0.117 0.000 1.073 106 V CB 0.008 31.722 31.823 -0.182 0.000 0.746 106 V HN 0.453 nan 8.190 nan 0.000 0.476 107 V N -1.811 118.107 119.914 0.006 0.000 3.306 107 V HA 0.111 4.242 4.120 0.020 0.000 0.264 107 V C 0.898 177.047 176.094 0.092 0.000 1.149 107 V CA 0.406 62.741 62.300 0.058 0.000 1.143 107 V CB -0.536 31.305 31.823 0.031 0.000 0.767 107 V HN 0.458 nan 8.190 nan 0.000 0.476 108 D N 2.219 122.663 120.400 0.073 0.000 2.533 108 D HA -0.044 4.608 4.640 0.020 0.000 0.236 108 D C 0.872 177.251 176.300 0.132 0.000 1.137 108 D CA 1.171 55.214 54.000 0.072 0.000 0.867 108 D CB -0.055 40.768 40.800 0.038 0.000 1.170 108 D HN 0.492 nan 8.370 nan 0.000 0.474 109 N N 0.511 119.289 118.700 0.130 0.000 2.800 109 N HA -0.201 4.551 4.740 0.020 0.000 0.250 109 N C -0.543 175.148 175.510 0.301 0.000 1.078 109 N CA 0.956 54.129 53.050 0.205 0.000 0.804 109 N CB -1.357 37.255 38.487 0.207 0.000 1.135 109 N HN 0.528 nan 8.380 nan 0.000 0.565 110 A N -0.242 122.709 122.820 0.219 0.000 2.407 110 A HA 0.449 4.781 4.320 0.020 0.000 0.248 110 A C 1.321 178.971 177.584 0.109 0.000 1.082 110 A CA 0.893 53.022 52.037 0.153 0.000 0.785 110 A CB 0.453 19.519 19.000 0.110 0.000 1.020 110 A HN 0.229 nan 8.150 nan 0.000 0.489 111 T N 0.367 114.959 114.554 0.063 0.000 3.056 111 T HA 0.235 4.597 4.350 0.020 0.000 0.243 111 T C 0.026 174.770 174.700 0.073 0.000 0.995 111 T CA 0.620 62.780 62.100 0.100 0.000 1.091 111 T CB 0.270 69.176 68.868 0.063 0.000 0.990 111 T HN 0.378 nan 8.240 nan 0.000 0.464 112 V N 2.831 122.755 119.914 0.016 0.000 2.525 112 V HA 0.610 4.742 4.120 0.020 0.000 0.299 112 V C -1.372 174.730 176.094 0.012 0.000 1.034 112 V CA -1.204 61.104 62.300 0.014 0.000 0.863 112 V CB 1.794 33.608 31.823 -0.014 0.000 0.999 112 V HN 0.430 nan 8.190 nan 0.000 0.423 113 I N 4.154 124.744 120.570 0.034 0.000 2.410 113 I HA 0.623 4.805 4.170 0.020 0.000 0.286 113 I C -0.482 175.661 176.117 0.044 0.000 1.009 113 I CA -0.087 61.235 61.300 0.037 0.000 1.111 113 I CB 1.171 39.198 38.000 0.046 0.000 1.262 113 I HN 0.480 nan 8.210 nan 0.000 0.443 114 K N 5.297 125.721 120.400 0.040 0.000 2.123 114 K HA 0.796 5.127 4.320 0.020 0.000 0.259 114 K C -1.291 175.349 176.600 0.067 0.000 0.960 114 K CA -0.939 55.381 56.287 0.055 0.000 0.872 114 K CB 2.358 34.881 32.500 0.039 0.000 1.079 114 K HN 0.493 nan 8.250 nan 0.000 0.440 115 V N 2.372 122.347 119.914 0.101 0.000 2.656 115 V HA 0.278 4.410 4.120 0.020 0.000 0.307 115 V C -0.892 175.296 176.094 0.156 0.000 1.051 115 V CA -0.797 61.568 62.300 0.109 0.000 0.893 115 V CB 1.727 33.608 31.823 0.095 0.000 0.999 115 V HN 0.721 nan 8.190 nan 0.000 0.426 116 Q N 3.834 123.706 119.800 0.119 0.000 2.327 116 Q HA 0.608 4.960 4.340 0.020 0.000 0.270 116 Q C -1.025 175.047 176.000 0.119 0.000 1.022 116 Q CA -0.581 55.300 55.803 0.129 0.000 0.773 116 Q CB 1.643 30.427 28.738 0.077 0.000 1.251 116 Q HN 0.719 nan 8.270 nan 0.000 0.457 117 L N 1.423 122.745 121.223 0.165 0.000 2.473 117 L HA 0.046 4.398 4.340 0.020 0.000 0.265 117 L C 1.604 178.522 176.870 0.079 0.000 1.243 117 L CA 0.345 55.255 54.840 0.116 0.000 0.822 117 L CB 0.370 42.527 42.059 0.165 0.000 1.101 117 L HN 0.851 nan 8.230 nan 0.000 0.507 118 S N -0.960 114.774 115.700 0.057 0.000 2.515 118 S HA -0.120 4.362 4.470 0.020 0.000 0.231 118 S C 1.060 175.687 174.600 0.044 0.000 0.987 118 S CA 0.701 58.927 58.200 0.044 0.000 0.936 118 S CB -0.325 62.895 63.200 0.034 0.000 0.766 118 S HN 0.835 nan 8.310 nan 0.000 0.528 119 D N -0.006 120.426 120.400 0.053 0.000 2.340 119 D HA 0.254 4.906 4.640 0.020 0.000 0.220 119 D C 1.454 177.780 176.300 0.044 0.000 1.039 119 D CA 0.687 54.714 54.000 0.046 0.000 0.866 119 D CB -0.479 40.351 40.800 0.049 0.000 0.913 119 D HN 0.584 nan 8.370 nan 0.000 0.523 120 G N 0.170 109.001 108.800 0.053 0.000 2.195 120 G HA2 -0.290 3.682 3.960 0.020 0.000 0.224 120 G HA3 -0.290 3.682 3.960 0.020 0.000 0.224 120 G C 0.260 175.178 174.900 0.030 0.000 0.990 120 G CA -0.217 44.906 45.100 0.038 0.000 0.639 120 G HN 0.430 nan 8.290 nan 0.000 0.514 121 R N 0.891 121.426 120.500 0.059 0.000 2.543 121 R HA 0.525 4.877 4.340 0.020 0.000 0.277 121 R C 0.363 176.661 176.300 -0.004 0.000 1.074 121 R CA 0.334 56.431 56.100 -0.005 0.000 1.076 121 R CB 0.526 30.884 30.300 0.096 0.000 0.993 121 R HN 0.241 nan 8.270 nan 0.000 0.459 122 K N 2.453 122.714 120.400 -0.232 0.000 2.164 122 K HA 0.444 4.776 4.320 0.020 0.000 0.258 122 K C -0.944 175.421 176.600 -0.393 0.000 0.951 122 K CA -0.434 55.771 56.287 -0.136 0.000 0.844 122 K CB 1.272 33.716 32.500 -0.093 0.000 1.099 122 K HN 0.247 nan 8.250 nan 0.000 0.435 123 F N -0.159 119.793 119.950 0.003 0.000 2.675 123 F HA 0.333 4.872 4.527 0.019 0.000 0.324 123 F C -0.072 175.731 175.800 0.005 0.000 1.106 123 F CA -0.950 57.051 58.000 0.002 0.000 0.970 123 F CB 1.563 40.564 39.000 0.002 0.000 1.385 123 F HN 0.342 nan 8.300 nan 0.000 0.489 124 D N 0.259 120.797 120.400 0.229 0.000 2.272 124 D HA 0.737 5.389 4.640 0.020 0.000 0.247 124 D C -0.926 175.445 176.300 0.118 0.000 0.990 124 D CA -0.175 53.901 54.000 0.127 0.000 0.931 124 D CB 2.065 42.917 40.800 0.086 0.000 1.195 124 D HN 0.669 nan 8.370 nan 0.000 0.477 125 A N 0.867 123.737 122.820 0.083 0.000 2.515 125 A HA 0.710 5.042 4.320 0.020 0.000 0.296 125 A C -0.653 176.969 177.584 0.063 0.000 1.094 125 A CA -0.697 51.380 52.037 0.067 0.000 0.718 125 A CB 1.996 21.031 19.000 0.057 0.000 1.307 125 A HN 0.380 nan 8.150 nan 0.000 0.408 129 G N 0.946 109.734 108.800 -0.020 0.000 2.579 129 G HA2 0.635 4.607 3.960 0.020 0.000 0.292 129 G HA3 0.635 4.607 3.960 0.020 0.000 0.292 129 G C -1.590 173.301 174.900 -0.015 0.000 1.484 129 G CA -0.045 45.042 45.100 -0.022 0.000 0.813 129 G HN 0.950 nan 8.290 nan 0.000 0.515 130 K N -0.364 120.032 120.400 -0.007 0.000 2.587 130 K HA 0.684 5.015 4.320 0.020 0.000 0.276 130 K C -2.389 174.213 176.600 0.004 0.000 0.956 130 K CA -0.973 55.313 56.287 -0.000 0.000 0.857 130 K CB 2.690 35.194 32.500 0.008 0.000 1.431 130 K HN 0.490 nan 8.250 nan 0.000 0.420 131 D N 2.285 122.691 120.400 0.009 0.000 2.337 131 D HA 0.322 4.974 4.640 0.020 0.000 0.238 131 D C -2.183 174.132 176.300 0.024 0.000 1.331 131 D CA -1.805 52.201 54.000 0.011 0.000 0.967 131 D CB 1.989 42.790 40.800 0.002 0.000 1.382 131 D HN 0.275 nan 8.370 nan 0.000 0.549 132 P HA -0.195 nan 4.420 nan 0.000 0.217 132 P C 1.511 178.842 177.300 0.052 0.000 1.148 132 P CA 0.718 63.843 63.100 0.042 0.000 0.834 132 P CB 0.280 32.000 31.700 0.033 0.000 0.783 133 R N 0.021 120.546 120.500 0.041 0.000 2.088 133 R HA -0.102 4.250 4.340 0.020 0.000 0.232 133 R C 2.384 178.730 176.300 0.077 0.000 1.136 133 R CA 2.362 58.493 56.100 0.051 0.000 0.926 133 R CB -1.560 28.755 30.300 0.025 0.000 0.837 133 R HN 0.316 nan 8.270 nan 0.000 0.429 134 S N 0.284 116.010 115.700 0.044 0.000 2.522 134 S HA -0.107 4.375 4.470 0.020 0.000 0.227 134 S C 0.422 175.081 174.600 0.098 0.000 0.986 134 S CA 0.931 59.152 58.200 0.034 0.000 0.929 134 S CB -0.050 63.134 63.200 -0.027 0.000 0.769 134 S HN 0.416 nan 8.310 nan 0.000 0.529 135 D N -0.037 120.423 120.400 0.099 0.000 2.800 135 D HA -0.150 4.502 4.640 0.020 0.000 0.232 135 D C -0.763 175.595 176.300 0.097 0.000 1.137 135 D CA 0.603 54.679 54.000 0.126 0.000 0.718 135 D CB -1.692 39.223 40.800 0.192 0.000 1.084 135 D HN 0.526 nan 8.370 nan 0.000 0.432 136 I N 0.094 120.694 120.570 0.050 0.000 2.474 136 I HA 0.738 4.919 4.170 0.020 0.000 0.294 136 I C 0.537 176.656 176.117 0.004 0.000 1.005 136 I CA -0.680 60.633 61.300 0.022 0.000 1.113 136 I CB 1.513 39.517 38.000 0.006 0.000 1.289 136 I HN 0.214 nan 8.210 nan 0.000 0.436 137 A N 6.900 129.715 122.820 -0.009 0.000 2.498 137 A HA 0.797 5.129 4.320 0.020 0.000 0.298 137 A C -1.546 176.023 177.584 -0.025 0.000 1.075 137 A CA -0.567 51.460 52.037 -0.015 0.000 0.714 137 A CB 2.279 21.273 19.000 -0.011 0.000 1.299 137 A HN 0.668 nan 8.150 nan 0.000 0.407 138 L N 2.530 123.733 121.223 -0.034 0.000 2.346 138 L HA 0.760 5.112 4.340 0.020 0.000 0.276 138 L C -0.787 176.076 176.870 -0.012 0.000 1.006 138 L CA -0.789 54.022 54.840 -0.048 0.000 0.817 138 L CB 1.502 43.487 42.059 -0.123 0.000 1.272 138 L HN 0.850 nan 8.230 nan 0.000 0.421 139 I N 0.500 121.085 120.570 0.025 0.000 3.174 139 I HA 0.548 4.730 4.170 0.020 0.000 0.313 139 I C -1.379 174.820 176.117 0.137 0.000 1.155 139 I CA -0.828 60.510 61.300 0.063 0.000 0.977 139 I CB 2.441 40.468 38.000 0.045 0.000 1.248 139 I HN 0.575 nan 8.210 nan 0.000 0.453 140 Q N 2.500 122.376 119.800 0.126 0.000 2.292 140 Q HA 0.552 4.904 4.340 0.020 0.000 0.270 140 Q C -1.342 174.678 176.000 0.032 0.000 1.024 140 Q CA -0.807 55.068 55.803 0.121 0.000 0.768 140 Q CB 2.535 31.363 28.738 0.150 0.000 1.250 140 Q HN 0.662 nan 8.270 nan 0.000 0.447 141 I N 3.616 124.166 120.570 -0.034 0.000 2.598 141 I HA -0.052 4.130 4.170 0.020 0.000 0.284 141 I C 0.256 176.353 176.117 -0.034 0.000 1.140 141 I CA 0.074 61.333 61.300 -0.068 0.000 1.420 141 I CB 0.548 38.398 38.000 -0.251 0.000 1.387 141 I HN 0.366 nan 8.210 nan 0.000 0.553 142 Q N 6.652 126.480 119.800 0.047 0.000 2.295 142 Q HA 0.142 4.494 4.340 0.020 0.000 0.259 142 Q C -0.196 175.873 176.000 0.115 0.000 0.976 142 Q CA 0.055 55.897 55.803 0.065 0.000 0.923 142 Q CB 0.614 29.401 28.738 0.081 0.000 1.185 142 Q HN 0.552 nan 8.270 nan 0.000 0.410 143 N N 1.102 119.842 118.700 0.067 0.000 2.806 143 N HA -0.103 4.649 4.740 0.020 0.000 0.248 143 N C -2.472 173.122 175.510 0.141 0.000 1.081 143 N CA 0.187 53.300 53.050 0.104 0.000 0.680 143 N CB -1.180 37.394 38.487 0.145 0.000 0.941 143 N HN 0.442 nan 8.380 nan 0.000 0.554 144 P HA 0.247 nan 4.420 nan 0.000 0.272 144 P C -0.162 177.135 177.300 -0.006 0.000 1.223 144 P CA 0.305 63.306 63.100 -0.165 0.000 0.784 144 P CB 1.031 32.594 31.700 -0.229 0.000 0.923 145 K N 1.832 122.249 120.400 0.029 0.000 2.535 145 K HA 0.233 4.565 4.320 0.020 0.000 0.251 145 K C -0.666 175.967 176.600 0.055 0.000 0.942 145 K CA -0.524 55.812 56.287 0.082 0.000 0.798 145 K CB 0.574 33.174 32.500 0.167 0.000 1.267 145 K HN 0.356 nan 8.250 nan 0.000 0.434 146 N N 2.828 121.539 118.700 0.019 0.000 2.650 146 N HA -0.225 4.527 4.740 0.020 0.000 0.272 146 N C -1.187 174.319 175.510 -0.006 0.000 1.058 146 N CA 0.768 53.825 53.050 0.011 0.000 0.765 146 N CB -0.766 37.742 38.487 0.034 0.000 0.902 146 N HN 0.344 nan 8.380 nan 0.000 0.551 147 L N 0.519 121.715 121.223 -0.045 0.000 2.332 147 L HA 0.547 4.899 4.340 0.020 0.000 0.269 147 L C 0.784 177.628 176.870 -0.042 0.000 1.016 147 L CA -0.152 54.648 54.840 -0.067 0.000 0.809 147 L CB 1.800 43.784 42.059 -0.126 0.000 1.280 147 L HN 0.162 nan 8.230 nan 0.000 0.447 148 T N 1.465 115.998 114.554 -0.035 0.000 2.824 148 T HA 0.805 5.167 4.350 0.020 0.000 0.282 148 T C -0.656 174.031 174.700 -0.020 0.000 0.993 148 T CA -0.548 61.540 62.100 -0.021 0.000 0.967 148 T CB 1.601 70.464 68.868 -0.009 0.000 0.960 148 T HN 0.684 nan 8.240 nan 0.000 0.441 149 A N 3.101 125.912 122.820 -0.015 0.000 2.325 149 A HA 0.814 5.146 4.320 0.020 0.000 0.333 149 A C -0.137 177.447 177.584 -0.001 0.000 1.155 149 A CA -0.781 51.252 52.037 -0.007 0.000 0.814 149 A CB 0.550 19.547 19.000 -0.004 0.000 1.206 149 A HN 0.942 nan 8.150 nan 0.000 0.482 150 I N 1.045 121.617 120.570 0.003 0.000 2.823 150 I HA 0.243 4.425 4.170 0.020 0.000 0.290 150 I C 0.682 176.803 176.117 0.006 0.000 1.091 150 I CA -0.245 61.059 61.300 0.005 0.000 1.365 150 I CB 0.744 38.748 38.000 0.008 0.000 1.427 150 I HN 0.807 nan 8.210 nan 0.000 0.583 154 D N 0.805 121.204 120.400 -0.002 0.000 2.393 154 D HA 0.457 5.109 4.640 0.020 0.000 0.232 154 D C 1.200 177.496 176.300 -0.007 0.000 1.192 154 D CA 0.743 54.740 54.000 -0.005 0.000 0.882 154 D CB 0.627 41.424 40.800 -0.005 0.000 1.038 154 D HN 0.333 nan 8.370 nan 0.000 0.499 155 S N 2.750 118.445 115.700 -0.009 0.000 2.400 155 S HA -0.208 4.274 4.470 0.020 0.000 0.234 155 S C 1.200 175.792 174.600 -0.013 0.000 1.049 155 S CA 1.129 59.322 58.200 -0.011 0.000 1.039 155 S CB -0.051 63.139 63.200 -0.017 0.000 0.856 155 S HN 0.601 nan 8.310 nan 0.000 0.465 156 D N 1.345 121.737 120.400 -0.013 0.000 2.311 156 D HA -0.014 4.638 4.640 0.020 0.000 0.212 156 D C 1.527 177.820 176.300 -0.012 0.000 0.972 156 D CA 0.949 54.941 54.000 -0.013 0.000 0.887 156 D CB -0.210 40.582 40.800 -0.012 0.000 0.915 156 D HN 0.477 nan 8.370 nan 0.000 0.497 157 A N 0.072 122.886 122.820 -0.010 0.000 2.337 157 A HA 0.175 4.507 4.320 0.020 0.000 0.227 157 A C 0.916 178.493 177.584 -0.013 0.000 1.259 157 A CA -0.240 51.791 52.037 -0.010 0.000 0.870 157 A CB -0.150 18.845 19.000 -0.007 0.000 0.927 157 A HN 0.111 nan 8.150 nan 0.000 0.497 158 L N 0.639 121.854 121.223 -0.014 0.000 2.417 158 L HA 0.342 4.694 4.340 0.020 0.000 0.268 158 L C 0.461 177.315 176.870 -0.026 0.000 1.158 158 L CA 0.029 54.858 54.840 -0.019 0.000 0.819 158 L CB 0.628 42.676 42.059 -0.018 0.000 1.112 158 L HN 0.343 nan 8.230 nan 0.000 0.458 159 R N 1.362 121.841 120.500 -0.036 0.000 2.725 159 R HA 0.280 4.632 4.340 0.020 0.000 0.277 159 R C 0.632 176.895 176.300 -0.061 0.000 0.987 159 R CA -0.849 55.225 56.100 -0.044 0.000 0.901 159 R CB 2.066 32.340 30.300 -0.044 0.000 1.207 159 R HN 0.314 nan 8.270 nan 0.000 0.463 160 V N 1.215 121.092 119.914 -0.061 0.000 2.282 160 V HA -0.229 3.903 4.120 0.020 0.000 0.249 160 V C 1.962 177.991 176.094 -0.107 0.000 1.057 160 V CA 2.593 64.849 62.300 -0.073 0.000 1.032 160 V CB -0.482 31.305 31.823 -0.060 0.000 0.645 160 V HN 1.085 nan 8.190 nan 0.000 0.447 161 G N -0.686 108.038 108.800 -0.126 0.000 2.776 161 G HA2 -0.075 3.897 3.960 0.020 0.000 0.209 161 G HA3 -0.075 3.897 3.960 0.020 0.000 0.209 161 G C 0.236 174.943 174.900 -0.322 0.000 1.145 161 G CA -0.084 44.896 45.100 -0.199 0.000 0.791 161 G HN 0.456 nan 8.290 nan 0.000 0.530 162 D N -0.055 120.210 120.400 -0.224 0.000 2.443 162 D HA 0.116 4.768 4.640 0.020 0.000 0.239 162 D C -0.032 176.127 176.300 -0.236 0.000 1.136 162 D CA 0.144 54.013 54.000 -0.219 0.000 0.879 162 D CB 0.565 41.311 40.800 -0.089 0.000 1.195 162 D HN 0.256 nan 8.370 nan 0.000 0.443 163 Y N 0.488 120.786 120.300 -0.003 0.000 2.346 163 Y HA 0.221 4.783 4.550 0.019 0.000 0.330 163 Y C 1.303 177.203 175.900 -0.000 0.000 1.178 163 Y CA 0.253 58.352 58.100 -0.001 0.000 1.331 163 Y CB 1.071 39.532 38.460 0.001 0.000 1.253 163 Y HN 0.078 nan 8.280 nan 0.000 0.529 164 T N 2.847 117.522 114.554 0.202 0.000 2.900 164 T HA 0.519 4.881 4.350 0.020 0.000 0.295 164 T C -1.699 173.054 174.700 0.087 0.000 1.044 164 T CA -0.663 61.501 62.100 0.106 0.000 0.995 164 T CB 1.590 70.497 68.868 0.065 0.000 1.072 164 T HN 0.395 nan 8.240 nan 0.000 0.473 165 V N 2.512 122.461 119.914 0.059 0.000 2.623 165 V HA 0.873 5.005 4.120 0.020 0.000 0.304 165 V C -0.831 175.286 176.094 0.037 0.000 1.054 165 V CA -0.507 61.819 62.300 0.044 0.000 0.882 165 V CB 1.248 33.090 31.823 0.032 0.000 1.002 165 V HN 1.108 nan 8.190 nan 0.000 0.424 166 A N 7.417 130.258 122.820 0.036 0.000 2.325 166 A HA 0.936 5.268 4.320 0.020 0.000 0.333 166 A C -0.760 176.842 177.584 0.029 0.000 1.155 166 A CA -0.661 51.396 52.037 0.034 0.000 0.814 166 A CB 0.975 19.996 19.000 0.035 0.000 1.206 166 A HN 0.879 nan 8.150 nan 0.000 0.482 167 I N 1.445 122.031 120.570 0.027 0.000 2.499 167 I HA 0.669 4.851 4.170 0.020 0.000 0.288 167 I C 0.463 176.592 176.117 0.021 0.000 1.048 167 I CA -0.275 61.039 61.300 0.024 0.000 1.062 167 I CB 2.315 40.329 38.000 0.023 0.000 1.238 167 I HN 0.852 nan 8.210 nan 0.000 0.426 168 G N 3.640 112.449 108.800 0.016 0.000 2.619 168 G HA2 0.255 4.227 3.960 0.020 0.000 0.305 168 G HA3 0.255 4.227 3.960 0.020 0.000 0.305 168 G C -1.806 173.095 174.900 0.000 0.000 1.330 168 G CA -0.708 44.396 45.100 0.007 0.000 0.789 168 G HN 0.629 nan 8.290 nan 0.000 0.487 169 N N 0.596 119.288 118.700 -0.013 0.000 2.918 169 N HA 0.393 5.145 4.740 0.020 0.000 0.270 169 N C -1.545 173.919 175.510 -0.076 0.000 1.536 169 N CA -1.673 51.370 53.050 -0.011 0.000 0.877 169 N CB 1.611 40.106 38.487 0.013 0.000 1.190 169 N HN 0.085 nan 8.380 nan 0.000 0.492 170 P HA -0.186 nan 4.420 nan 0.000 0.216 170 P C -0.182 176.658 177.300 -0.767 0.000 1.167 170 P CA 1.699 64.466 63.100 -0.556 0.000 0.933 170 P CB 0.098 31.412 31.700 -0.643 0.000 0.793 171 F N -3.901 116.072 119.950 0.037 0.000 2.735 171 F HA 0.493 5.030 4.527 0.017 0.000 0.308 171 F C 1.648 177.469 175.800 0.035 0.000 1.112 171 F CA 0.313 58.334 58.000 0.035 0.000 1.235 171 F CB 0.258 39.275 39.000 0.028 0.000 1.027 171 F HN 0.066 nan 8.300 nan 0.000 0.528 172 G N 0.894 109.774 108.800 0.133 0.000 2.383 172 G HA2 -0.347 3.625 3.960 0.020 0.000 0.229 172 G HA3 -0.347 3.625 3.960 0.020 0.000 0.229 172 G C 1.077 176.040 174.900 0.106 0.000 1.089 172 G CA 0.278 45.442 45.100 0.106 0.000 0.640 172 G HN 0.326 nan 8.290 nan 0.000 0.510 173 L N 1.550 122.859 121.223 0.143 0.000 2.661 173 L HA 0.364 4.716 4.340 0.020 0.000 0.236 173 L C 1.661 178.585 176.870 0.089 0.000 1.176 173 L CA 1.090 55.996 54.840 0.110 0.000 0.836 173 L CB -1.281 40.849 42.059 0.120 0.000 0.960 173 L HN 1.456 nan 8.230 nan 0.000 0.455 174 G N -0.480 108.369 108.800 0.083 0.000 2.270 174 G HA2 -0.057 3.915 3.960 0.020 0.000 0.268 174 G HA3 -0.057 3.915 3.960 0.020 0.000 0.268 174 G C -1.338 173.595 174.900 0.056 0.000 1.312 174 G CA -0.856 44.281 45.100 0.063 0.000 1.050 174 G HN -0.025 nan 8.290 nan 0.000 0.474 175 E N 1.454 121.683 120.200 0.048 0.000 2.035 175 E HA 0.507 4.869 4.350 0.020 0.000 0.271 175 E C -0.379 176.247 176.600 0.043 0.000 0.953 175 E CA -0.165 56.259 56.400 0.040 0.000 0.777 175 E CB 1.085 30.805 29.700 0.034 0.000 1.104 175 E HN 0.504 nan 8.360 nan 0.000 0.408 176 T N 1.160 115.740 114.554 0.045 0.000 2.837 176 T HA 0.389 4.751 4.350 0.020 0.000 0.285 176 T C 0.157 174.880 174.700 0.038 0.000 0.984 176 T CA -0.687 61.443 62.100 0.051 0.000 1.049 176 T CB 1.629 70.538 68.868 0.068 0.000 0.947 176 T HN 0.254 nan 8.240 nan 0.000 0.472 177 V N 1.922 121.858 119.914 0.037 0.000 2.628 177 V HA 0.890 5.021 4.120 0.020 0.000 0.306 177 V C -0.463 175.651 176.094 0.034 0.000 1.045 177 V CA -0.189 62.130 62.300 0.031 0.000 0.905 177 V CB 1.982 33.820 31.823 0.025 0.000 0.997 177 V HN 0.925 nan 8.190 nan 0.000 0.436 178 T N 3.731 118.305 114.554 0.033 0.000 2.909 178 T HA 0.713 5.074 4.350 0.020 0.000 0.299 178 T C -0.460 174.260 174.700 0.033 0.000 1.073 178 T CA 0.216 62.337 62.100 0.036 0.000 0.999 178 T CB 1.635 70.528 68.868 0.041 0.000 1.098 178 T HN 1.555 nan 8.240 nan 0.000 0.477 179 S N 2.032 117.751 115.700 0.033 0.000 2.726 179 S HA 1.033 5.515 4.470 0.020 0.000 0.308 179 S C 0.273 174.907 174.600 0.057 0.000 1.115 179 S CA 0.225 58.448 58.200 0.038 0.000 0.965 179 S CB 1.699 64.908 63.200 0.015 0.000 1.145 179 S HN 1.431 nan 8.310 nan 0.000 0.532 180 G N 0.230 109.084 108.800 0.092 0.000 2.512 180 G HA2 0.402 4.374 3.960 0.020 0.000 0.181 180 G HA3 0.402 4.374 3.960 0.020 0.000 0.181 180 G C -1.294 173.715 174.900 0.183 0.000 1.173 180 G CA -0.190 44.981 45.100 0.119 0.000 0.988 180 G HN 1.699 nan 8.290 nan 0.000 0.485 181 I N -2.452 118.175 120.570 0.094 0.000 3.279 181 I HA 0.785 4.967 4.170 0.020 0.000 0.315 181 I C -0.761 175.345 176.117 -0.018 0.000 1.225 181 I CA -1.425 59.892 61.300 0.027 0.000 0.947 181 I CB 1.932 39.896 38.000 -0.060 0.000 1.293 181 I HN 0.379 nan 8.210 nan 0.000 0.468 182 V N 2.998 122.880 119.914 -0.054 0.000 2.397 182 V HA 0.094 4.226 4.120 0.020 0.000 0.262 182 V C 1.077 177.130 176.094 -0.067 0.000 1.047 182 V CA 0.471 62.738 62.300 -0.056 0.000 1.003 182 V CB 0.362 32.150 31.823 -0.059 0.000 1.037 182 V HN 0.892 nan 8.190 nan 0.000 0.480 183 S N 3.498 119.154 115.700 -0.072 0.000 2.406 183 S HA 0.313 4.795 4.470 0.020 0.000 0.224 183 S C 0.699 175.252 174.600 -0.078 0.000 1.030 183 S CA 0.836 58.990 58.200 -0.075 0.000 0.958 183 S CB 0.264 63.412 63.200 -0.086 0.000 0.811 183 S HN 0.957 nan 8.310 nan 0.000 0.489 184 A N 0.598 123.363 122.820 -0.092 0.000 2.513 184 A HA 0.638 4.970 4.320 0.020 0.000 0.296 184 A C -1.446 176.097 177.584 -0.069 0.000 1.052 184 A CA -0.472 51.518 52.037 -0.079 0.000 0.714 184 A CB 0.936 19.874 19.000 -0.102 0.000 1.279 184 A HN 0.131 nan 8.150 nan 0.000 0.397 185 L N 3.476 124.674 121.223 -0.041 0.000 2.956 185 L HA 0.419 4.771 4.340 0.020 0.000 0.232 185 L C 1.602 178.470 176.870 -0.003 0.000 1.291 185 L CA 1.164 55.990 54.840 -0.024 0.000 1.122 185 L CB -0.682 41.363 42.059 -0.023 0.000 1.461 185 L HN 1.352 nan 8.230 nan 0.000 0.470 186 G N 1.482 110.288 108.800 0.011 0.000 2.999 186 G HA2 -0.468 3.504 3.960 0.020 0.000 0.335 186 G HA3 -0.468 3.504 3.960 0.020 0.000 0.335 186 G C 0.816 175.734 174.900 0.030 0.000 1.346 186 G CA 1.174 46.302 45.100 0.046 0.000 1.351 186 G HN 0.622 nan 8.290 nan 0.000 0.902 197 N N 2.163 120.843 118.700 -0.033 0.000 3.063 197 N HA 0.033 4.785 4.740 0.020 0.000 0.327 197 N C -1.021 174.491 175.510 0.003 0.000 1.225 197 N CA 0.096 53.143 53.050 -0.005 0.000 1.184 197 N CB -1.107 37.364 38.487 -0.025 0.000 1.438 197 N HN 0.346 nan 8.380 nan 0.000 0.555 198 F N 0.721 120.690 119.950 0.032 0.000 2.572 198 F HA 0.100 4.640 4.527 0.022 0.000 0.370 198 F C 1.231 177.014 175.800 -0.028 0.000 1.103 198 F CA -0.076 57.954 58.000 0.049 0.000 1.286 198 F CB 0.498 39.589 39.000 0.152 0.000 1.105 198 F HN 0.102 nan 8.300 nan 0.000 0.583 199 I N 3.656 124.326 120.570 0.167 0.000 2.440 199 I HA 0.186 4.368 4.170 0.020 0.000 0.294 199 I C -0.251 175.805 176.117 -0.101 0.000 0.995 199 I CA -0.519 60.794 61.300 0.022 0.000 1.306 199 I CB 1.433 39.443 38.000 0.016 0.000 1.407 199 I HN 0.513 nan 8.210 nan 0.000 0.501 200 Q N 3.444 123.123 119.800 -0.201 0.000 2.316 200 Q HA 0.491 4.843 4.340 0.020 0.000 0.264 200 Q C -0.858 175.024 176.000 -0.196 0.000 0.987 200 Q CA -0.350 55.229 55.803 -0.374 0.000 0.852 200 Q CB 2.280 30.763 28.738 -0.425 0.000 1.287 200 Q HN 0.658 nan 8.270 nan 0.000 0.448 201 T N 0.518 114.975 114.554 -0.163 0.000 2.894 201 T HA 0.179 4.541 4.350 0.020 0.000 0.309 201 T C -0.629 174.048 174.700 -0.039 0.000 1.208 201 T CA -0.681 61.376 62.100 -0.071 0.000 1.016 201 T CB 0.945 69.796 68.868 -0.028 0.000 1.192 201 T HN 0.709 nan 8.240 nan 0.000 0.491 202 D N 1.812 122.204 120.400 -0.013 0.000 2.328 202 D HA 0.229 4.881 4.640 0.020 0.000 0.226 202 D C 0.796 177.112 176.300 0.027 0.000 1.066 202 D CA -0.164 53.841 54.000 0.008 0.000 0.861 202 D CB -0.102 40.706 40.800 0.013 0.000 0.912 202 D HN 0.514 nan 8.370 nan 0.000 0.521 203 A N 0.147 122.985 122.820 0.029 0.000 3.004 203 A HA 0.653 4.985 4.320 0.020 0.000 0.286 203 A C 0.532 178.138 177.584 0.038 0.000 1.632 203 A CA -0.114 51.946 52.037 0.038 0.000 1.339 203 A CB -0.516 18.509 19.000 0.043 0.000 1.136 203 A HN 0.354 nan 8.150 nan 0.000 0.577 204 A N 1.406 124.250 122.820 0.040 0.000 3.907 204 A HA 0.946 5.278 4.320 0.020 0.000 0.166 204 A C -0.776 176.830 177.584 0.036 0.000 0.948 204 A CA -0.313 51.749 52.037 0.041 0.000 1.077 204 A CB 0.422 19.452 19.000 0.051 0.000 1.553 204 A HN 1.054 nan 8.150 nan 0.000 0.740 205 I N -1.235 119.356 120.570 0.035 0.000 2.731 205 I HA 0.250 4.432 4.170 0.020 0.000 0.286 205 I C -0.965 175.191 176.117 0.065 0.000 1.421 205 I CA -0.854 60.474 61.300 0.047 0.000 1.071 205 I CB 0.971 38.966 38.000 -0.007 0.000 1.375 205 I HN 0.415 nan 8.210 nan 0.000 0.425 206 N N 5.801 124.565 118.700 0.107 0.000 2.429 206 N HA 0.191 4.943 4.740 0.020 0.000 0.271 206 N C 0.665 176.271 175.510 0.161 0.000 1.272 206 N CA 0.625 53.741 53.050 0.110 0.000 0.921 206 N CB 0.205 38.751 38.487 0.099 0.000 1.128 206 N HN 0.671 nan 8.380 nan 0.000 0.481 207 R N 0.100 120.666 120.500 0.109 0.000 3.840 207 R HA -0.136 4.216 4.340 0.020 0.000 0.464 207 R C 0.590 176.956 176.300 0.109 0.000 0.986 207 R CA 1.110 57.285 56.100 0.125 0.000 1.305 207 R CB -2.080 28.324 30.300 0.174 0.000 1.950 207 R HN 0.604 nan 8.270 nan 0.000 0.526 208 G N 0.389 109.176 108.800 -0.021 0.000 2.502 208 G HA2 0.434 4.406 3.960 0.020 0.000 0.305 208 G HA3 0.434 4.406 3.960 0.020 0.000 0.305 208 G C -0.204 174.578 174.900 -0.197 0.000 1.190 208 G CA -0.592 44.317 45.100 -0.318 0.000 0.933 208 G HN 0.034 nan 8.290 nan 0.000 0.503 209 N N 0.281 118.847 118.700 -0.224 0.000 2.497 209 N HA 0.318 5.070 4.740 0.020 0.000 0.271 209 N C 0.532 176.011 175.510 -0.052 0.000 1.142 209 N CA -0.084 52.909 53.050 -0.096 0.000 0.965 209 N CB 1.482 39.947 38.487 -0.037 0.000 1.077 209 N HN 0.664 nan 8.380 nan 0.000 0.462 210 A N 2.085 124.899 122.820 -0.009 0.000 2.509 210 A HA 0.203 4.535 4.320 0.020 0.000 0.282 210 A C 1.426 179.070 177.584 0.100 0.000 1.159 210 A CA 0.426 52.490 52.037 0.046 0.000 0.863 210 A CB -0.997 18.030 19.000 0.045 0.000 1.029 210 A HN 0.719 nan 8.150 nan 0.000 0.542 211 G N 2.227 111.053 108.800 0.044 0.000 2.355 211 G HA2 0.328 4.300 3.960 0.020 0.000 0.175 211 G HA3 0.328 4.300 3.960 0.020 0.000 0.175 211 G C 1.005 175.938 174.900 0.055 0.000 1.624 211 G CA 0.769 45.889 45.100 0.035 0.000 1.021 211 G HN 1.270 nan 8.290 nan 0.000 0.465 212 G N -0.913 107.912 108.800 0.041 0.000 2.509 212 G HA2 0.508 4.480 3.960 0.020 0.000 0.168 212 G HA3 0.508 4.480 3.960 0.020 0.000 0.168 212 G C 0.391 175.316 174.900 0.042 0.000 1.415 212 G CA 0.832 45.957 45.100 0.041 0.000 0.686 212 G HN 1.119 nan 8.290 nan 0.000 0.677 213 A N 0.485 123.324 122.820 0.032 0.000 2.363 213 A HA 0.682 5.013 4.320 0.020 0.000 0.270 213 A C -0.622 176.983 177.584 0.034 0.000 1.121 213 A CA -0.110 51.946 52.037 0.031 0.000 0.800 213 A CB 0.501 19.515 19.000 0.024 0.000 1.052 213 A HN 0.452 nan 8.150 nan 0.000 0.493 214 L N 4.045 125.289 121.223 0.035 0.000 2.349 214 L HA 0.593 4.945 4.340 0.020 0.000 0.278 214 L C -1.237 175.651 176.870 0.030 0.000 0.996 214 L CA -0.446 54.416 54.840 0.036 0.000 0.825 214 L CB 1.527 43.610 42.059 0.040 0.000 1.243 214 L HN 0.516 nan 8.230 nan 0.000 0.412 215 V N 4.250 124.183 119.914 0.031 0.000 2.823 215 V HA 0.393 4.525 4.120 0.020 0.000 0.312 215 V C -0.256 175.860 176.094 0.036 0.000 1.072 215 V CA -0.798 61.519 62.300 0.029 0.000 0.937 215 V CB 2.544 34.383 31.823 0.025 0.000 1.013 215 V HN 0.945 nan 8.190 nan 0.000 0.430 216 N N 3.383 122.104 118.700 0.035 0.000 2.418 216 N HA 0.217 4.969 4.740 0.020 0.000 0.283 216 N C 0.463 176.001 175.510 0.048 0.000 1.267 216 N CA -0.556 52.523 53.050 0.047 0.000 0.975 216 N CB 0.293 38.804 38.487 0.040 0.000 1.167 216 N HN 0.319 nan 8.380 nan 0.000 0.581 217 L N -0.721 120.540 121.223 0.063 0.000 2.549 217 L HA 0.067 4.419 4.340 0.020 0.000 0.229 217 L C 0.867 177.755 176.870 0.030 0.000 1.158 217 L CA 1.098 55.967 54.840 0.048 0.000 0.842 217 L CB -1.382 40.718 42.059 0.069 0.000 0.952 217 L HN 0.559 nan 8.230 nan 0.000 0.452 218 N N -0.589 118.129 118.700 0.029 0.000 2.236 218 N HA 0.148 4.900 4.740 0.020 0.000 0.196 218 N C 1.324 176.844 175.510 0.016 0.000 1.114 218 N CA 0.791 53.854 53.050 0.020 0.000 0.859 218 N CB 0.594 39.092 38.487 0.019 0.000 0.982 218 N HN 0.253 nan 8.380 nan 0.000 0.493 219 G N 0.710 109.521 108.800 0.018 0.000 2.143 219 G HA2 -0.263 3.709 3.960 0.020 0.000 0.249 219 G HA3 -0.263 3.709 3.960 0.020 0.000 0.249 219 G C -0.245 174.664 174.900 0.015 0.000 0.981 219 G CA -0.009 45.100 45.100 0.015 0.000 0.665 219 G HN 0.421 nan 8.290 nan 0.000 0.528 220 E N -0.540 119.669 120.200 0.016 0.000 2.231 220 E HA 0.552 4.914 4.350 0.020 0.000 0.277 220 E C 0.050 176.659 176.600 0.014 0.000 0.999 220 E CA -1.081 55.327 56.400 0.013 0.000 0.827 220 E CB 1.902 31.609 29.700 0.012 0.000 1.101 220 E HN 0.184 nan 8.360 nan 0.000 0.393 221 L N 4.306 125.536 121.223 0.012 0.000 2.418 221 L HA 0.070 4.422 4.340 0.020 0.000 0.274 221 L C 0.478 177.354 176.870 0.011 0.000 1.135 221 L CA 0.661 55.508 54.840 0.013 0.000 0.870 221 L CB 0.192 42.257 42.059 0.010 0.000 1.154 221 L HN 0.672 nan 8.230 nan 0.000 0.462 222 I N 1.453 122.031 120.570 0.014 0.000 4.187 222 I HA 0.614 4.796 4.170 0.020 0.000 0.326 222 I C 0.608 176.732 176.117 0.012 0.000 1.302 222 I CA 0.226 61.533 61.300 0.011 0.000 1.196 222 I CB 0.361 38.368 38.000 0.013 0.000 1.095 222 I HN 0.624 nan 8.210 nan 0.000 0.411 223 G N 1.456 110.268 108.800 0.019 0.000 2.519 223 G HA2 0.533 4.505 3.960 0.020 0.000 0.292 223 G HA3 0.533 4.505 3.960 0.020 0.000 0.292 223 G C -2.143 172.779 174.900 0.037 0.000 1.507 223 G CA -0.467 44.648 45.100 0.026 0.000 0.806 223 G HN -0.023 nan 8.290 nan 0.000 0.523 224 I N 1.039 121.637 120.570 0.047 0.000 2.362 224 I HA 0.304 4.485 4.170 0.020 0.000 0.289 224 I C 0.140 176.314 176.117 0.096 0.000 0.994 224 I CA -1.033 60.301 61.300 0.057 0.000 1.158 224 I CB 1.394 39.420 38.000 0.044 0.000 1.315 224 I HN 0.448 nan 8.210 nan 0.000 0.451 225 N N 3.343 122.102 118.700 0.099 0.000 2.492 225 N HA 0.315 5.067 4.740 0.020 0.000 0.262 225 N C -0.010 175.600 175.510 0.166 0.000 1.202 225 N CA 0.226 53.356 53.050 0.134 0.000 0.926 225 N CB 0.656 39.205 38.487 0.103 0.000 1.078 225 N HN 0.628 nan 8.380 nan 0.000 0.454 226 T N -0.152 114.528 114.554 0.210 0.000 2.858 226 T HA 0.763 5.125 4.350 0.020 0.000 0.285 226 T C -1.548 173.222 174.700 0.116 0.000 1.052 226 T CA -0.799 61.432 62.100 0.217 0.000 1.009 226 T CB 0.969 70.009 68.868 0.286 0.000 1.241 226 T HN 0.426 nan 8.240 nan 0.000 0.542 227 A N 2.146 124.980 122.820 0.023 0.000 2.285 227 A HA 0.593 4.925 4.320 0.020 0.000 0.310 227 A C 0.652 178.121 177.584 -0.191 0.000 1.266 227 A CA -0.786 51.150 52.037 -0.169 0.000 0.832 227 A CB -0.243 18.484 19.000 -0.456 0.000 1.163 227 A HN 0.891 nan 8.150 nan 0.000 0.499 228 I N 0.323 120.719 120.570 -0.290 0.000 3.862 228 I HA 0.382 4.563 4.170 0.020 0.000 0.328 228 I C -0.681 175.265 176.117 -0.284 0.000 1.474 228 I CA 0.319 61.405 61.300 -0.356 0.000 1.215 228 I CB -0.282 37.308 38.000 -0.683 0.000 1.183 228 I HN 0.418 nan 8.210 nan 0.000 0.413 229 L N 2.376 123.465 121.223 -0.222 0.000 2.861 229 L HA 0.526 4.878 4.340 0.020 0.000 0.290 229 L C 0.742 177.524 176.870 -0.148 0.000 1.346 229 L CA -0.473 54.262 54.840 -0.175 0.000 0.779 229 L CB 0.882 42.843 42.059 -0.164 0.000 1.143 229 L HN 0.407 nan 8.230 nan 0.000 0.548 230 A N 0.795 123.538 122.820 -0.128 0.000 2.561 230 A HA 0.369 4.701 4.320 0.020 0.000 0.234 230 A C -1.604 175.936 177.584 -0.075 0.000 1.055 230 A CA -0.049 51.929 52.037 -0.097 0.000 0.756 230 A CB -0.484 18.480 19.000 -0.061 0.000 0.986 230 A HN 0.573 nan 8.150 nan 0.000 0.505 231 P HA -0.112 nan 4.420 nan 0.000 0.014 231 P C -0.206 177.053 177.300 -0.070 0.000 0.569 231 P CA 1.514 64.578 63.100 -0.060 0.000 1.035 231 P CB -0.385 31.287 31.700 -0.047 0.000 1.909 232 D N -1.103 119.238 120.400 -0.098 0.000 3.084 232 D HA 0.268 4.920 4.640 0.020 0.000 0.294 232 D C 0.866 177.084 176.300 -0.137 0.000 1.165 232 D CA 1.617 55.558 54.000 -0.097 0.000 1.008 232 D CB 0.751 41.499 40.800 -0.087 0.000 1.266 232 D HN 0.298 nan 8.370 nan 0.000 0.449 233 G N -0.013 108.640 108.800 -0.246 0.000 2.767 233 G HA2 0.377 4.349 3.960 0.020 0.000 0.686 233 G HA3 0.377 4.349 3.960 0.020 0.000 0.686 233 G C 0.239 175.041 174.900 -0.164 0.000 1.213 233 G CA -0.315 44.593 45.100 -0.321 0.000 0.803 233 G HN 0.948 nan 8.290 nan 0.000 0.603 234 G N 1.397 110.113 108.800 -0.140 0.000 2.592 234 G HA2 0.457 4.429 3.960 0.020 0.000 0.685 234 G HA3 0.457 4.429 3.960 0.020 0.000 0.685 234 G C -0.416 174.430 174.900 -0.091 0.000 1.278 234 G CA 0.259 45.307 45.100 -0.087 0.000 0.822 234 G HN 2.111 nan 8.290 nan 0.000 0.652 235 N N 0.616 119.283 118.700 -0.054 0.000 2.485 235 N HA 0.482 5.234 4.740 0.020 0.000 0.280 235 N C 1.325 176.810 175.510 -0.042 0.000 1.205 235 N CA -0.581 52.442 53.050 -0.046 0.000 0.959 235 N CB 2.389 40.883 38.487 0.012 0.000 1.206 235 N HN 0.738 nan 8.380 nan 0.000 0.545 236 I N -1.838 118.703 120.570 -0.048 0.000 3.226 236 I HA 0.115 4.297 4.170 0.020 0.000 0.277 236 I C 0.796 176.927 176.117 0.024 0.000 1.243 236 I CA 0.993 62.272 61.300 -0.036 0.000 1.459 236 I CB -0.207 37.742 38.000 -0.085 0.000 1.093 236 I HN 0.890 nan 8.210 nan 0.000 0.453 237 G N 1.316 110.149 108.800 0.056 0.000 3.110 237 G HA2 -0.024 3.948 3.960 0.020 0.000 0.205 237 G HA3 -0.024 3.948 3.960 0.020 0.000 0.205 237 G C -0.029 174.917 174.900 0.077 0.000 1.019 237 G CA 0.053 45.189 45.100 0.059 0.000 0.826 237 G HN 0.305 nan 8.290 nan 0.000 0.481 238 I N 0.646 121.292 120.570 0.128 0.000 3.264 238 I HA 0.722 4.904 4.170 0.020 0.000 0.315 238 I C -0.006 176.223 176.117 0.187 0.000 1.154 238 I CA -0.880 60.486 61.300 0.109 0.000 0.962 238 I CB 2.131 40.163 38.000 0.054 0.000 1.265 238 I HN 0.161 nan 8.210 nan 0.000 0.463 239 G N 2.270 111.122 108.800 0.087 0.000 2.356 239 G HA2 0.591 4.563 3.960 0.020 0.000 0.322 239 G HA3 0.591 4.563 3.960 0.020 0.000 0.322 239 G C -1.637 173.283 174.900 0.032 0.000 1.125 239 G CA -0.202 44.983 45.100 0.142 0.000 0.885 239 G HN 0.256 nan 8.290 nan 0.000 0.467 240 F N 1.276 121.225 119.950 -0.002 0.000 2.402 240 F HA 0.657 5.196 4.527 0.021 0.000 0.355 240 F C 0.561 176.460 175.800 0.164 0.000 1.123 240 F CA -0.904 57.114 58.000 0.030 0.000 1.021 240 F CB 2.129 41.030 39.000 -0.165 0.000 1.160 240 F HN 0.623 nan 8.300 nan 0.000 0.451 241 A N 4.160 127.169 122.820 0.315 0.000 2.374 241 A HA 0.808 5.140 4.320 0.020 0.000 0.317 241 A C -0.685 177.049 177.584 0.250 0.000 1.094 241 A CA -0.731 51.466 52.037 0.265 0.000 0.765 241 A CB 0.992 20.072 19.000 0.132 0.000 1.268 241 A HN 0.543 nan 8.150 nan 0.000 0.438 242 I N 2.761 123.414 120.570 0.138 0.000 2.529 242 I HA 0.239 4.421 4.170 0.020 0.000 0.284 242 I C -2.003 174.100 176.117 -0.022 0.000 1.082 242 I CA -1.833 59.442 61.300 -0.041 0.000 1.406 242 I CB 0.670 38.632 38.000 -0.063 0.000 1.405 242 I HN 0.408 nan 8.210 nan 0.000 0.548 243 P HA 0.068 nan 4.420 nan 0.000 0.271 243 P C 0.818 178.101 177.300 -0.028 0.000 1.218 243 P CA -0.183 62.899 63.100 -0.031 0.000 0.780 243 P CB 0.692 32.368 31.700 -0.040 0.000 0.901 244 S N 2.176 117.867 115.700 -0.014 0.000 2.380 244 S HA -0.219 4.263 4.470 0.020 0.000 0.229 244 S C 0.876 175.464 174.600 -0.020 0.000 1.043 244 S CA 0.927 59.120 58.200 -0.012 0.000 1.038 244 S CB -1.332 61.865 63.200 -0.005 0.000 0.872 244 S HN 0.520 nan 8.310 nan 0.000 0.456 248 K N 1.482 121.863 120.400 -0.032 0.000 2.032 248 K HA -0.253 4.079 4.320 0.020 0.000 0.209 248 K C 1.770 178.348 176.600 -0.037 0.000 1.048 248 K CA 2.607 58.875 56.287 -0.032 0.000 0.927 248 K CB -0.144 32.342 32.500 -0.024 0.000 0.712 248 K HN 0.511 nan 8.250 nan 0.000 0.441 249 N N 0.300 118.981 118.700 -0.032 0.000 2.084 249 N HA -0.148 4.603 4.740 0.020 0.000 0.190 249 N C 1.883 177.379 175.510 -0.023 0.000 1.030 249 N CA 1.394 54.429 53.050 -0.025 0.000 0.849 249 N CB -0.087 38.387 38.487 -0.021 0.000 1.012 249 N HN 0.172 nan 8.380 nan 0.000 0.423 250 L N -0.808 120.397 121.223 -0.030 0.000 2.093 250 L HA -0.095 4.257 4.340 0.020 0.000 0.208 250 L C 2.429 179.276 176.870 -0.039 0.000 1.085 250 L CA 1.095 55.919 54.840 -0.026 0.000 0.755 250 L CB -0.692 41.347 42.059 -0.033 0.000 0.904 250 L HN 0.277 nan 8.230 nan 0.000 0.435 251 T N -1.174 113.345 114.554 -0.059 0.000 2.777 251 T HA -0.143 4.219 4.350 0.020 0.000 0.266 251 T C 2.114 176.736 174.700 -0.131 0.000 1.040 251 T CA 1.690 63.733 62.100 -0.096 0.000 1.141 251 T CB 0.019 68.831 68.868 -0.093 0.000 0.868 251 T HN 0.302 nan 8.240 nan 0.000 0.444 252 S N 1.142 116.778 115.700 -0.107 0.000 2.382 252 S HA -0.011 4.471 4.470 0.020 0.000 0.228 252 S C 1.244 175.757 174.600 -0.145 0.000 1.027 252 S CA 0.767 58.889 58.200 -0.131 0.000 0.991 252 S CB -0.212 62.931 63.200 -0.095 0.000 0.823 252 S HN 0.605 nan 8.310 nan 0.000 0.469 256 E N -0.355 119.672 120.200 -0.289 0.000 2.485 256 E HA 0.076 4.438 4.350 0.020 0.000 0.194 256 E C 0.566 176.807 176.600 -0.598 0.000 1.098 256 E CA 1.103 57.235 56.400 -0.448 0.000 0.878 256 E CB -0.000 29.326 29.700 -0.622 0.000 0.939 256 E HN 0.856 nan 8.360 nan 0.000 0.503 257 Y N -2.520 117.765 120.300 -0.024 0.000 2.463 257 Y HA 0.229 4.791 4.550 0.020 0.000 0.288 257 Y C 1.651 177.540 175.900 -0.018 0.000 1.041 257 Y CA -0.289 57.800 58.100 -0.019 0.000 1.054 257 Y CB 1.459 39.906 38.460 -0.022 0.000 1.380 257 Y HN 0.130 nan 8.280 nan 0.000 0.581 258 G N 1.002 109.865 108.800 0.106 0.000 2.284 258 G HA2 -0.191 3.781 3.960 0.020 0.000 0.216 258 G HA3 -0.191 3.781 3.960 0.020 0.000 0.216 258 G C 0.029 174.959 174.900 0.049 0.000 1.009 258 G CA 0.241 45.376 45.100 0.059 0.000 0.625 258 G HN 0.421 nan 8.290 nan 0.000 0.501 259 Q N -0.861 118.989 119.800 0.084 0.000 2.738 259 Q HA 0.621 4.973 4.340 0.020 0.000 0.301 259 Q C -0.543 175.505 176.000 0.081 0.000 0.901 259 Q CA -0.558 55.277 55.803 0.053 0.000 0.756 259 Q CB 1.778 30.532 28.738 0.026 0.000 1.463 259 Q HN 1.181 nan 8.270 nan 0.000 0.432 260 V N -0.545 119.394 119.914 0.041 0.000 2.498 260 V HA 0.464 4.596 4.120 0.020 0.000 0.279 260 V C -0.178 175.914 176.094 -0.003 0.000 1.048 260 V CA -0.793 61.530 62.300 0.038 0.000 0.967 260 V CB 0.826 32.658 31.823 0.015 0.000 0.988 260 V HN 0.674 nan 8.190 nan 0.000 0.473 261 K N 4.824 125.208 120.400 -0.028 0.000 2.081 261 K HA 0.190 4.521 4.320 0.020 0.000 0.230 261 K C 0.375 176.941 176.600 -0.057 0.000 1.199 261 K CA 0.337 56.572 56.287 -0.087 0.000 1.130 261 K CB -0.445 31.960 32.500 -0.158 0.000 1.386 261 K HN 0.915 nan 8.250 nan 0.000 0.280 262 R N 0.300 120.774 120.500 -0.044 0.000 2.409 262 R HA 0.551 4.903 4.340 0.020 0.000 0.313 262 R C -0.043 176.234 176.300 -0.039 0.000 0.953 262 R CA -0.897 55.180 56.100 -0.038 0.000 0.849 262 R CB 1.245 31.528 30.300 -0.029 0.000 1.171 262 R HN 0.301 nan 8.270 nan 0.000 0.458 263 G N 2.604 111.379 108.800 -0.041 0.000 2.415 263 G HA2 0.259 4.231 3.960 0.020 0.000 0.269 263 G HA3 0.259 4.231 3.960 0.020 0.000 0.269 263 G C -0.571 174.308 174.900 -0.034 0.000 1.209 263 G CA -0.664 44.413 45.100 -0.038 0.000 0.835 263 G HN 0.792 nan 8.290 nan 0.000 0.534 264 E N 1.221 121.404 120.200 -0.028 0.000 2.207 264 E HA 0.373 4.735 4.350 0.020 0.000 0.270 264 E C -0.076 176.511 176.600 -0.021 0.000 0.927 264 E CA -0.998 55.387 56.400 -0.024 0.000 0.799 264 E CB 1.846 31.538 29.700 -0.014 0.000 1.172 264 E HN 0.259 nan 8.360 nan 0.000 0.404 265 L N 2.604 123.814 121.223 -0.021 0.000 2.591 265 L HA 0.257 4.608 4.340 0.020 0.000 0.228 265 L C 1.367 178.237 176.870 0.000 0.000 1.133 265 L CA 1.507 56.339 54.840 -0.014 0.000 0.880 265 L CB -0.526 41.522 42.059 -0.019 0.000 1.033 265 L HN 1.065 nan 8.230 nan 0.000 0.450 266 G N 0.290 109.093 108.800 0.005 0.000 2.212 266 G HA2 -0.355 3.617 3.960 0.020 0.000 0.267 266 G HA3 -0.355 3.617 3.960 0.020 0.000 0.267 266 G C 0.495 175.410 174.900 0.024 0.000 1.002 266 G CA 0.986 46.093 45.100 0.012 0.000 0.729 266 G HN 0.608 nan 8.290 nan 0.000 0.517 270 T N -3.065 111.028 114.554 -0.768 0.000 2.611 270 T HA 0.669 5.031 4.350 0.020 0.000 0.269 270 T C -0.823 173.829 174.700 -0.081 0.000 1.032 270 T CA -0.570 61.194 62.100 -0.560 0.000 1.178 270 T CB 1.341 70.046 68.868 -0.271 0.000 1.651 270 T HN 0.509 nan 8.240 nan 0.000 0.456 271 E N 0.346 120.562 120.200 0.026 0.000 2.405 271 E HA 0.407 4.769 4.350 0.020 0.000 0.253 271 E C 0.603 177.257 176.600 0.090 0.000 1.257 271 E CA -0.517 55.938 56.400 0.091 0.000 0.960 271 E CB 0.349 30.087 29.700 0.063 0.000 1.077 271 E HN 0.552 nan 8.360 nan 0.000 0.512 272 L N 1.576 122.817 121.223 0.030 0.000 2.653 272 L HA 0.104 4.456 4.340 0.020 0.000 0.232 272 L C 1.141 177.967 176.870 -0.073 0.000 1.169 272 L CA 0.040 54.840 54.840 -0.067 0.000 0.951 272 L CB -0.176 41.837 42.059 -0.075 0.000 1.181 272 L HN 0.184 nan 8.230 nan 0.000 0.460 273 N N -0.820 117.864 118.700 -0.027 0.000 2.407 273 N HA 0.013 4.765 4.740 0.020 0.000 0.182 273 N C 0.855 176.353 175.510 -0.019 0.000 1.079 273 N CA 0.268 53.302 53.050 -0.027 0.000 0.882 273 N CB 0.310 38.790 38.487 -0.011 0.000 1.106 273 N HN 0.256 nan 8.380 nan 0.000 0.461 274 S N 1.431 117.135 115.700 0.007 0.000 2.542 274 S HA -0.074 4.408 4.470 0.020 0.000 0.287 274 S C 1.156 175.766 174.600 0.016 0.000 1.315 274 S CA 0.053 58.268 58.200 0.025 0.000 1.037 274 S CB 0.647 63.894 63.200 0.078 0.000 0.822 274 S HN 0.222 nan 8.310 nan 0.000 0.513 275 E N 1.003 121.211 120.200 0.015 0.000 2.209 275 E HA -0.137 4.225 4.350 0.020 0.000 0.196 275 E C 1.624 178.241 176.600 0.028 0.000 0.993 275 E CA 1.246 57.651 56.400 0.008 0.000 0.819 275 E CB -0.427 29.274 29.700 0.002 0.000 0.745 275 E HN 0.638 nan 8.360 nan 0.000 0.477 276 L N 0.146 121.419 121.223 0.084 0.000 2.313 276 L HA 0.003 4.355 4.340 0.020 0.000 0.214 276 L C 2.373 179.347 176.870 0.173 0.000 1.119 276 L CA 0.421 55.361 54.840 0.166 0.000 0.809 276 L CB -0.218 41.983 42.059 0.238 0.000 0.933 276 L HN 0.132 nan 8.230 nan 0.000 0.449 277 A N -0.074 122.742 122.820 -0.007 0.000 2.067 277 A HA -0.085 4.247 4.320 0.020 0.000 0.217 277 A C 2.260 179.694 177.584 -0.250 0.000 1.156 277 A CA 0.915 52.683 52.037 -0.448 0.000 0.683 277 A CB -0.008 18.703 19.000 -0.481 0.000 0.808 277 A HN 0.278 nan 8.150 nan 0.000 0.455 278 K N -0.207 120.125 120.400 -0.113 0.000 2.121 278 K HA 0.322 4.654 4.320 0.020 0.000 0.203 278 K C 1.317 177.888 176.600 -0.049 0.000 1.041 278 K CA 0.499 56.738 56.287 -0.079 0.000 0.969 278 K CB -0.220 32.249 32.500 -0.052 0.000 0.799 278 K HN 0.381 nan 8.250 nan 0.000 0.456 282 V N -1.146 118.662 119.914 -0.178 0.000 2.407 282 V HA 0.417 4.548 4.120 0.020 0.000 0.278 282 V C 0.095 176.117 176.094 -0.121 0.000 1.037 282 V CA -0.646 61.540 62.300 -0.191 0.000 0.900 282 V CB 1.240 32.839 31.823 -0.373 0.000 0.983 282 V HN 0.468 nan 8.190 nan 0.000 0.459 283 D N 3.697 124.052 120.400 -0.075 0.000 2.341 283 D HA 0.469 5.121 4.640 0.020 0.000 0.245 283 D C 0.827 177.100 176.300 -0.045 0.000 1.106 283 D CA 1.056 55.027 54.000 -0.049 0.000 0.905 283 D CB 1.515 42.297 40.800 -0.029 0.000 1.202 283 D HN 1.505 nan 8.370 nan 0.000 0.426 284 A N 2.542 125.341 122.820 -0.035 0.000 1.786 284 A HA -0.251 4.080 4.320 0.020 0.000 0.237 284 A C -0.102 177.462 177.584 -0.033 0.000 1.309 284 A CA 0.533 52.554 52.037 -0.026 0.000 0.713 284 A CB -1.535 17.457 19.000 -0.014 0.000 1.194 284 A HN 0.537 nan 8.150 nan 0.000 0.252 285 Q N 0.698 120.474 119.800 -0.040 0.000 2.398 285 Q HA 0.570 4.922 4.340 0.020 0.000 0.251 285 Q C 0.200 176.188 176.000 -0.020 0.000 0.999 285 Q CA -0.245 55.531 55.803 -0.045 0.000 0.874 285 Q CB 0.836 29.532 28.738 -0.069 0.000 1.215 285 Q HN 0.818 nan 8.270 nan 0.000 0.470 286 R N 0.403 120.901 120.500 -0.004 0.000 2.812 286 R HA 0.496 4.848 4.340 0.020 0.000 0.179 286 R C -0.569 175.748 176.300 0.028 0.000 1.407 286 R CA -0.350 55.756 56.100 0.011 0.000 1.031 286 R CB -0.245 30.060 30.300 0.007 0.000 1.491 286 R HN 0.642 nan 8.270 nan 0.000 0.619 287 G N -0.110 108.718 108.800 0.047 0.000 2.348 287 G HA2 0.603 4.575 3.960 0.020 0.000 0.296 287 G HA3 0.603 4.575 3.960 0.020 0.000 0.296 287 G C -1.599 173.376 174.900 0.124 0.000 1.258 287 G CA -0.356 44.789 45.100 0.074 0.000 0.868 287 G HN 0.544 nan 8.290 nan 0.000 0.488 288 A N -0.175 122.743 122.820 0.165 0.000 2.260 288 A HA 0.681 5.013 4.320 0.020 0.000 0.308 288 A C -0.695 177.064 177.584 0.293 0.000 1.254 288 A CA -0.496 51.701 52.037 0.266 0.000 0.874 288 A CB 0.238 19.428 19.000 0.317 0.000 1.153 288 A HN 1.118 nan 8.150 nan 0.000 0.527 289 F N 3.831 123.819 119.950 0.063 0.000 2.445 289 F HA 0.402 4.940 4.527 0.019 0.000 0.359 289 F C -0.093 175.697 175.800 -0.016 0.000 1.101 289 F CA -0.694 57.308 58.000 0.004 0.000 1.177 289 F CB 0.895 39.871 39.000 -0.040 0.000 1.110 289 F HN 0.305 nan 8.300 nan 0.000 0.522 290 V N 6.841 126.658 119.914 -0.162 0.000 2.356 290 V HA -0.020 4.112 4.120 0.020 0.000 0.258 290 V C 0.778 176.450 176.094 -0.704 0.000 1.065 290 V CA 0.220 62.336 62.300 -0.307 0.000 0.935 290 V CB 0.641 32.412 31.823 -0.088 0.000 1.061 290 V HN 0.951 nan 8.190 nan 0.000 0.484 291 S N 4.139 119.422 115.700 -0.695 0.000 2.436 291 S HA 0.025 4.507 4.470 0.020 0.000 0.228 291 S C 0.603 175.007 174.600 -0.326 0.000 1.014 291 S CA 0.916 58.742 58.200 -0.624 0.000 0.950 291 S CB 0.057 62.979 63.200 -0.464 0.000 0.784 291 S HN 0.947 nan 8.310 nan 0.000 0.504 292 Q N -0.779 118.882 119.800 -0.231 0.000 2.617 292 Q HA 0.519 4.871 4.340 0.020 0.000 0.270 292 Q C -1.611 174.339 176.000 -0.084 0.000 0.967 292 Q CA -0.833 54.890 55.803 -0.133 0.000 0.887 292 Q CB 1.449 30.122 28.738 -0.108 0.000 1.516 292 Q HN -0.015 nan 8.270 nan 0.000 0.395 293 V N 3.412 123.292 119.914 -0.056 0.000 2.370 293 V HA 0.436 4.567 4.120 0.020 0.000 0.279 293 V C -0.352 175.728 176.094 -0.024 0.000 1.029 293 V CA -0.706 61.576 62.300 -0.030 0.000 0.870 293 V CB 1.050 32.860 31.823 -0.022 0.000 0.984 293 V HN 0.812 nan 8.190 nan 0.000 0.451 294 L N 9.040 130.255 121.223 -0.014 0.000 2.485 294 L HA 0.258 4.610 4.340 0.020 0.000 0.275 294 L C -1.922 174.941 176.870 -0.012 0.000 1.207 294 L CA -1.224 53.608 54.840 -0.012 0.000 0.855 294 L CB 0.851 42.908 42.059 -0.004 0.000 1.114 294 L HN 0.535 nan 8.230 nan 0.000 0.485 295 P HA -0.001 nan 4.420 nan 0.000 0.269 295 P C -0.243 177.050 177.300 -0.011 0.000 1.215 295 P CA 0.039 63.132 63.100 -0.012 0.000 0.780 295 P CB 0.235 31.927 31.700 -0.013 0.000 0.898 296 N N -2.029 116.665 118.700 -0.010 0.000 2.666 296 N HA -0.194 4.558 4.740 0.020 0.000 0.248 296 N C -0.093 175.410 175.510 -0.010 0.000 1.118 296 N CA 0.428 53.472 53.050 -0.010 0.000 0.722 296 N CB -0.961 37.520 38.487 -0.011 0.000 1.050 296 N HN 0.550 nan 8.380 nan 0.000 0.550 297 S N -2.107 113.587 115.700 -0.009 0.000 2.730 297 S HA 0.449 4.931 4.470 0.020 0.000 0.284 297 S C 1.141 175.735 174.600 -0.009 0.000 1.153 297 S CA -0.214 57.981 58.200 -0.009 0.000 0.995 297 S CB 1.999 65.195 63.200 -0.007 0.000 1.058 297 S HN 0.081 nan 8.310 nan 0.000 0.552 298 S N -0.122 115.572 115.700 -0.009 0.000 2.425 298 S HA 0.083 4.564 4.470 0.020 0.000 0.225 298 S C 1.972 176.568 174.600 -0.007 0.000 1.024 298 S CA 0.776 58.970 58.200 -0.009 0.000 0.951 298 S CB -1.108 62.085 63.200 -0.012 0.000 0.796 298 S HN 0.891 nan 8.310 nan 0.000 0.498 299 A N 1.434 124.251 122.820 -0.005 0.000 1.898 299 A HA 0.234 4.566 4.320 0.020 0.000 0.216 299 A C 2.398 179.980 177.584 -0.003 0.000 1.181 299 A CA 1.750 53.786 52.037 -0.002 0.000 0.620 299 A CB -1.305 17.696 19.000 0.003 0.000 0.819 299 A HN 0.674 nan 8.150 nan 0.000 0.442 300 A N -0.196 122.621 122.820 -0.005 0.000 1.841 300 A HA -0.129 4.203 4.320 0.020 0.000 0.214 300 A C 2.188 179.769 177.584 -0.006 0.000 1.195 300 A CA 2.000 54.032 52.037 -0.007 0.000 0.611 300 A CB -0.536 18.459 19.000 -0.009 0.000 0.835 300 A HN 0.343 nan 8.150 nan 0.000 0.443 301 K N 0.250 120.646 120.400 -0.007 0.000 1.987 301 K HA -0.180 4.152 4.320 0.020 0.000 0.216 301 K C 2.164 178.761 176.600 -0.006 0.000 1.051 301 K CA 2.083 58.366 56.287 -0.007 0.000 0.942 301 K CB -0.909 31.586 32.500 -0.008 0.000 0.722 301 K HN 0.363 nan 8.250 nan 0.000 0.444 302 A N -0.076 122.740 122.820 -0.005 0.000 1.972 302 A HA 0.082 4.414 4.320 0.020 0.000 0.219 302 A C 0.866 178.449 177.584 -0.002 0.000 1.169 302 A CA 1.729 53.764 52.037 -0.004 0.000 0.635 302 A CB -0.521 18.476 19.000 -0.004 0.000 0.810 302 A HN 0.631 nan 8.150 nan 0.000 0.446 303 G N -1.742 107.057 108.800 -0.002 0.000 3.088 303 G HA2 0.366 4.338 3.960 0.020 0.000 0.620 303 G HA3 0.366 4.338 3.960 0.020 0.000 0.620 303 G C -0.949 173.952 174.900 0.002 0.000 1.375 303 G CA -0.267 44.833 45.100 0.000 0.000 1.016 303 G HN 0.848 nan 8.290 nan 0.000 0.590 304 I N 0.463 121.034 120.570 0.002 0.000 2.397 304 I HA 0.277 4.459 4.170 0.020 0.000 0.311 304 I C -1.098 175.019 176.117 0.000 0.000 2.151 304 I CA -0.944 60.359 61.300 0.005 0.000 0.931 304 I CB 2.178 40.181 38.000 0.006 0.000 1.653 304 I HN 0.641 nan 8.210 nan 0.000 0.634 305 K N 3.109 123.511 120.400 0.002 0.000 2.523 305 K HA 0.729 5.061 4.320 0.020 0.000 0.257 305 K C -0.643 175.951 176.600 -0.011 0.000 0.932 305 K CA -0.709 55.574 56.287 -0.006 0.000 0.812 305 K CB 2.371 34.871 32.500 -0.000 0.000 1.326 305 K HN 0.662 nan 8.250 nan 0.000 0.433 306 A N 0.932 123.728 122.820 -0.040 0.000 2.609 306 A HA 0.321 4.653 4.320 0.020 0.000 0.232 306 A C 1.224 178.801 177.584 -0.013 0.000 1.041 306 A CA 1.801 53.787 52.037 -0.085 0.000 0.753 306 A CB -0.671 18.258 19.000 -0.119 0.000 0.966 306 A HN 1.033 nan 8.150 nan 0.000 0.510 307 G N 1.509 110.318 108.800 0.015 0.000 2.604 307 G HA2 -0.191 3.781 3.960 0.020 0.000 0.205 307 G HA3 -0.191 3.781 3.960 0.020 0.000 0.205 307 G C -0.010 175.070 174.900 0.300 0.000 1.186 307 G CA 0.182 45.459 45.100 0.294 0.000 0.753 307 G HN 0.933 nan 8.290 nan 0.000 0.526 308 D N 1.313 121.801 120.400 0.148 0.000 2.548 308 D HA 0.333 4.985 4.640 0.020 0.000 0.231 308 D C 0.397 176.800 176.300 0.171 0.000 1.142 308 D CA 0.714 54.787 54.000 0.122 0.000 0.866 308 D CB 1.695 42.538 40.800 0.072 0.000 1.190 308 D HN 0.362 nan 8.370 nan 0.000 0.469 309 V N 3.602 123.603 119.914 0.145 0.000 2.334 309 V HA 0.154 4.286 4.120 0.020 0.000 0.281 309 V C 0.490 176.646 176.094 0.104 0.000 1.016 309 V CA -0.918 61.477 62.300 0.159 0.000 0.832 309 V CB 1.020 32.915 31.823 0.119 0.000 0.999 309 V HN 0.299 nan 8.190 nan 0.000 0.439 310 I N 4.385 125.019 120.570 0.107 0.000 2.710 310 I HA 0.073 4.255 4.170 0.020 0.000 0.286 310 I C 1.464 177.617 176.117 0.061 0.000 1.181 310 I CA 1.117 62.460 61.300 0.073 0.000 1.430 310 I CB 0.872 38.913 38.000 0.067 0.000 1.367 310 I HN 0.689 nan 8.210 nan 0.000 0.577 311 T N 2.321 116.900 114.554 0.042 0.000 2.969 311 T HA 0.190 4.552 4.350 0.020 0.000 0.250 311 T C 0.293 175.006 174.700 0.023 0.000 1.021 311 T CA 0.359 62.478 62.100 0.032 0.000 1.003 311 T CB 0.109 68.993 68.868 0.025 0.000 1.040 311 T HN 0.731 nan 8.240 nan 0.000 0.492 312 S N 0.394 116.106 115.700 0.019 0.000 2.625 312 S HA 0.729 5.211 4.470 0.020 0.000 0.271 312 S C -1.806 172.798 174.600 0.006 0.000 1.161 312 S CA -0.978 57.228 58.200 0.010 0.000 0.820 312 S CB 1.845 65.050 63.200 0.008 0.000 1.137 312 S HN 0.166 nan 8.310 nan 0.000 0.470 313 L N 1.736 122.958 121.223 -0.001 0.000 2.504 313 L HA 0.479 4.831 4.340 0.020 0.000 0.265 313 L C -1.131 175.735 176.870 -0.007 0.000 0.975 313 L CA -0.332 54.504 54.840 -0.006 0.000 0.864 313 L CB 0.867 42.917 42.059 -0.015 0.000 1.212 313 L HN 0.949 nan 8.230 nan 0.000 0.416 314 N N 3.667 122.364 118.700 -0.006 0.000 2.746 314 N HA -0.186 4.566 4.740 0.020 0.000 0.250 314 N C 0.877 176.384 175.510 -0.004 0.000 1.055 314 N CA 1.382 54.428 53.050 -0.006 0.000 0.699 314 N CB -1.031 37.450 38.487 -0.009 0.000 0.919 314 N HN 1.128 nan 8.380 nan 0.000 0.548 315 G N -1.703 107.096 108.800 -0.002 0.000 2.458 315 G HA2 -0.406 3.566 3.960 0.020 0.000 0.237 315 G HA3 -0.406 3.566 3.960 0.020 0.000 0.237 315 G C 0.185 175.085 174.900 0.000 0.000 1.113 315 G CA 0.892 45.992 45.100 -0.001 0.000 0.655 315 G HN 0.529 nan 8.290 nan 0.000 0.513 316 K N 2.256 122.656 120.400 -0.001 0.000 2.298 316 K HA 0.509 4.841 4.320 0.020 0.000 0.280 316 K C -2.375 174.226 176.600 0.002 0.000 1.032 316 K CA -1.554 54.732 56.287 -0.001 0.000 0.958 316 K CB 0.723 33.221 32.500 -0.003 0.000 0.978 316 K HN 0.151 nan 8.250 nan 0.000 0.472 317 P HA -0.002 nan 4.420 nan 0.000 0.265 317 P C -0.693 176.612 177.300 0.009 0.000 1.193 317 P CA 0.194 63.298 63.100 0.007 0.000 0.765 317 P CB 0.437 32.142 31.700 0.008 0.000 0.823 318 I N 2.755 123.333 120.570 0.015 0.000 2.437 318 I HA 0.082 4.264 4.170 0.020 0.000 0.279 318 I C 0.989 177.125 176.117 0.031 0.000 1.028 318 I CA -0.086 61.225 61.300 0.018 0.000 1.142 318 I CB 0.874 38.885 38.000 0.020 0.000 1.266 318 I HN 0.317 nan 8.210 nan 0.000 0.461 319 S N 2.843 118.561 115.700 0.030 0.000 2.548 319 S HA 0.180 4.662 4.470 0.020 0.000 0.215 319 S C 0.569 175.202 174.600 0.054 0.000 0.976 319 S CA -0.255 57.967 58.200 0.036 0.000 0.908 319 S CB 0.022 63.238 63.200 0.026 0.000 0.781 319 S HN 0.654 nan 8.310 nan 0.000 0.519 320 S N -0.443 115.297 115.700 0.067 0.000 2.543 320 S HA 0.540 5.022 4.470 0.020 0.000 0.274 320 S C -0.044 174.641 174.600 0.141 0.000 1.149 320 S CA -0.832 57.432 58.200 0.106 0.000 0.866 320 S CB 0.291 63.543 63.200 0.086 0.000 1.111 320 S HN -0.025 nan 8.310 nan 0.000 0.457 321 F N 2.623 122.595 119.950 0.037 0.000 2.087 321 F HA -0.130 4.409 4.527 0.020 0.000 0.299 321 F C 2.568 178.383 175.800 0.025 0.000 1.100 321 F CA 2.632 60.651 58.000 0.032 0.000 1.226 321 F CB -0.991 38.029 39.000 0.034 0.000 0.983 321 F HN 0.932 nan 8.300 nan 0.000 0.479 322 A N 0.524 123.414 122.820 0.117 0.000 1.870 322 A HA -0.296 4.036 4.320 0.020 0.000 0.219 322 A C 2.509 180.064 177.584 -0.048 0.000 1.224 322 A CA 3.095 55.147 52.037 0.025 0.000 0.650 322 A CB -1.816 17.225 19.000 0.068 0.000 0.836 322 A HN 0.643 nan 8.150 nan 0.000 0.454 323 A N -0.863 121.948 122.820 -0.015 0.000 1.903 323 A HA -0.203 4.129 4.320 0.020 0.000 0.219 323 A C 2.314 179.855 177.584 -0.071 0.000 1.191 323 A CA 1.942 53.964 52.037 -0.025 0.000 0.638 323 A CB -0.752 18.246 19.000 -0.003 0.000 0.823 323 A HN 0.664 nan 8.150 nan 0.000 0.451 324 L N -1.437 119.717 121.223 -0.117 0.000 2.027 324 L HA -0.166 4.186 4.340 0.020 0.000 0.206 324 L C 2.816 179.534 176.870 -0.255 0.000 1.074 324 L CA 1.858 56.595 54.840 -0.172 0.000 0.745 324 L CB -0.349 41.596 42.059 -0.190 0.000 0.898 324 L HN 0.471 nan 8.230 nan 0.000 0.433 325 R N -0.471 119.780 120.500 -0.415 0.000 2.105 325 R HA -0.204 4.148 4.340 0.020 0.000 0.239 325 R C 2.158 178.350 176.300 -0.180 0.000 1.135 325 R CA 1.567 57.434 56.100 -0.388 0.000 0.967 325 R CB -0.233 29.791 30.300 -0.459 0.000 0.861 325 R HN 0.512 nan 8.270 nan 0.000 0.442 326 A N 0.109 122.855 122.820 -0.124 0.000 1.929 326 A HA -0.136 4.196 4.320 0.020 0.000 0.216 326 A C 1.965 179.514 177.584 -0.059 0.000 1.176 326 A CA 0.977 52.977 52.037 -0.061 0.000 0.628 326 A CB -0.271 18.714 19.000 -0.026 0.000 0.816 326 A HN 0.398 nan 8.150 nan 0.000 0.444 327 Q N -0.149 119.610 119.800 -0.068 0.000 2.119 327 Q HA -0.111 4.241 4.340 0.020 0.000 0.201 327 Q C 2.084 178.049 176.000 -0.058 0.000 0.972 327 Q CA 1.871 57.641 55.803 -0.054 0.000 0.847 327 Q CB -0.369 28.338 28.738 -0.050 0.000 0.903 327 Q HN 0.707 nan 8.270 nan 0.000 0.433 328 V N -2.884 116.984 119.914 -0.077 0.000 3.141 328 V HA 0.047 4.179 4.120 0.020 0.000 0.265 328 V C 1.714 177.773 176.094 -0.059 0.000 1.126 328 V CA 1.580 63.839 62.300 -0.069 0.000 1.141 328 V CB -0.873 30.899 31.823 -0.086 0.000 0.743 328 V HN 0.268 nan 8.190 nan 0.000 0.492 329 G N -0.284 108.480 108.800 -0.059 0.000 2.985 329 G HA2 0.242 4.214 3.960 0.020 0.000 0.209 329 G HA3 0.242 4.214 3.960 0.020 0.000 0.209 329 G C 0.547 175.422 174.900 -0.041 0.000 1.165 329 G CA 0.659 45.731 45.100 -0.048 0.000 0.776 329 G HN 0.526 nan 8.290 nan 0.000 0.541 333 V N 0.825 120.699 119.914 -0.066 0.000 3.212 333 V HA 0.178 4.309 4.120 0.020 0.000 0.280 333 V C 1.849 177.909 176.094 -0.056 0.000 1.369 333 V CA 1.601 63.863 62.300 -0.063 0.000 1.428 333 V CB -0.370 31.405 31.823 -0.080 0.000 0.980 333 V HN 1.220 nan 8.190 nan 0.000 0.527 334 G N 2.196 110.968 108.800 -0.046 0.000 2.228 334 G HA2 -0.307 3.665 3.960 0.020 0.000 0.270 334 G HA3 -0.307 3.665 3.960 0.020 0.000 0.270 334 G C 0.445 175.325 174.900 -0.033 0.000 0.976 334 G CA 0.520 45.597 45.100 -0.039 0.000 0.636 334 G HN 0.946 nan 8.290 nan 0.000 0.542 335 S N 0.051 115.731 115.700 -0.033 0.000 2.589 335 S HA 0.470 4.952 4.470 0.020 0.000 0.265 335 S C 0.461 175.046 174.600 -0.024 0.000 1.342 335 S CA 0.182 58.365 58.200 -0.028 0.000 1.005 335 S CB 0.926 64.109 63.200 -0.029 0.000 0.909 335 S HN 0.453 nan 8.310 nan 0.000 0.555 336 K N 1.865 122.253 120.400 -0.020 0.000 2.413 336 K HA 0.486 4.818 4.320 0.020 0.000 0.257 336 K C -1.044 175.547 176.600 -0.016 0.000 0.946 336 K CA -0.398 55.879 56.287 -0.017 0.000 0.823 336 K CB 1.163 33.655 32.500 -0.014 0.000 1.109 336 K HN 0.525 nan 8.250 nan 0.000 0.427 337 L N 0.113 121.327 121.223 -0.015 0.000 2.446 337 L HA 0.475 4.827 4.340 0.020 0.000 0.268 337 L C -0.519 176.344 176.870 -0.011 0.000 0.975 337 L CA -0.715 54.116 54.840 -0.014 0.000 0.848 337 L CB 1.877 43.925 42.059 -0.018 0.000 1.225 337 L HN 0.365 nan 8.230 nan 0.000 0.410 338 T N 5.127 119.676 114.554 -0.008 0.000 2.749 338 T HA 0.664 5.026 4.350 0.020 0.000 0.295 338 T C -0.380 174.318 174.700 -0.003 0.000 0.936 338 T CA -0.206 61.891 62.100 -0.005 0.000 1.060 338 T CB 0.162 69.028 68.868 -0.004 0.000 0.904 338 T HN 0.491 nan 8.240 nan 0.000 0.500 339 L N 4.054 125.278 121.223 0.000 0.000 2.341 339 L HA 0.847 5.199 4.340 0.020 0.000 0.267 339 L C 0.518 177.393 176.870 0.009 0.000 1.009 339 L CA -1.243 53.599 54.840 0.004 0.000 0.819 339 L CB 0.905 42.966 42.059 0.004 0.000 1.323 339 L HN 0.607 nan 8.230 nan 0.000 0.425 340 G N 1.682 110.489 108.800 0.012 0.000 2.325 340 G HA2 0.645 4.617 3.960 0.020 0.000 0.298 340 G HA3 0.645 4.617 3.960 0.020 0.000 0.298 340 G C -0.532 174.382 174.900 0.023 0.000 1.134 340 G CA -0.413 44.696 45.100 0.015 0.000 0.876 340 G HN 0.515 nan 8.290 nan 0.000 0.452 341 L N 0.939 122.177 121.223 0.025 0.000 2.376 341 L HA 0.682 5.034 4.340 0.020 0.000 0.267 341 L C -0.257 176.634 176.870 0.034 0.000 1.035 341 L CA -1.051 53.810 54.840 0.035 0.000 0.800 341 L CB 2.030 44.110 42.059 0.034 0.000 1.290 341 L HN 0.340 nan 8.230 nan 0.000 0.462 342 L N 0.608 121.857 121.223 0.043 0.000 2.482 342 L HA 0.429 4.781 4.340 0.020 0.000 0.269 342 L C -0.133 176.762 176.870 0.041 0.000 0.967 342 L CA -0.087 54.774 54.840 0.036 0.000 0.851 342 L CB 1.547 43.626 42.059 0.034 0.000 1.242 342 L HN 0.638 nan 8.230 nan 0.000 0.404 343 R N 1.119 121.637 120.500 0.030 0.000 2.716 343 R HA 0.233 4.585 4.340 0.020 0.000 0.186 343 R C -0.148 176.163 176.300 0.019 0.000 0.830 343 R CA 0.544 56.662 56.100 0.030 0.000 1.059 343 R CB 0.791 31.108 30.300 0.029 0.000 1.531 343 R HN 0.727 nan 8.270 nan 0.000 0.633 344 D N -2.431 117.979 120.400 0.015 0.000 2.153 344 D HA 0.146 4.798 4.640 0.020 0.000 0.388 344 D C 0.210 176.515 176.300 0.009 0.000 1.014 344 D CA 0.763 54.769 54.000 0.010 0.000 0.906 344 D CB 1.823 42.628 40.800 0.009 0.000 1.552 344 D HN 0.312 nan 8.370 nan 0.000 0.522 345 G N 1.808 110.615 108.800 0.012 0.000 2.885 345 G HA2 -0.031 3.941 3.960 0.020 0.000 0.233 345 G HA3 -0.031 3.941 3.960 0.020 0.000 0.233 345 G C -0.633 174.274 174.900 0.012 0.000 2.964 345 G CA -0.716 44.391 45.100 0.011 0.000 0.824 345 G HN -0.157 nan 8.290 nan 0.000 0.441 346 K N 0.525 120.934 120.400 0.015 0.000 2.130 346 K HA 0.724 5.056 4.320 0.020 0.000 0.268 346 K C -0.123 176.486 176.600 0.015 0.000 0.983 346 K CA -0.582 55.713 56.287 0.014 0.000 0.893 346 K CB 2.441 34.951 32.500 0.017 0.000 1.066 346 K HN 0.550 nan 8.250 nan 0.000 0.450 347 Q N 1.100 120.907 119.800 0.012 0.000 2.353 347 Q HA 0.501 4.853 4.340 0.020 0.000 0.275 347 Q C -1.626 174.379 176.000 0.008 0.000 1.029 347 Q CA -0.645 55.164 55.803 0.011 0.000 0.848 347 Q CB 1.937 30.680 28.738 0.009 0.000 1.390 347 Q HN 0.371 nan 8.270 nan 0.000 0.401 348 V N 1.893 121.812 119.914 0.007 0.000 3.167 348 V HA 0.657 4.789 4.120 0.020 0.000 0.310 348 V C -1.104 174.992 176.094 0.002 0.000 1.207 348 V CA -1.043 61.260 62.300 0.004 0.000 1.059 348 V CB 2.251 34.077 31.823 0.004 0.000 1.079 348 V HN 0.944 nan 8.190 nan 0.000 0.446 349 N N 0.903 119.602 118.700 -0.000 0.000 2.225 349 N HA 0.815 5.567 4.740 0.020 0.000 0.298 349 N C -1.047 174.460 175.510 -0.004 0.000 1.076 349 N CA -0.452 52.597 53.050 -0.003 0.000 0.792 349 N CB 2.378 40.863 38.487 -0.003 0.000 1.498 349 N HN 1.072 nan 8.380 nan 0.000 0.474 350 V N -1.583 118.328 119.914 -0.006 0.000 3.282 350 V HA 0.619 4.751 4.120 0.020 0.000 0.295 350 V C -1.424 174.663 176.094 -0.011 0.000 1.451 350 V CA -1.161 61.134 62.300 -0.008 0.000 1.062 350 V CB 1.753 33.572 31.823 -0.007 0.000 1.128 350 V HN 0.956 nan 8.190 nan 0.000 0.456 351 N N 1.861 120.553 118.700 -0.013 0.000 2.372 351 N HA 0.534 5.285 4.740 0.020 0.000 0.285 351 N C -0.974 174.524 175.510 -0.019 0.000 1.008 351 N CA -0.458 52.583 53.050 -0.017 0.000 0.880 351 N CB 1.851 40.328 38.487 -0.017 0.000 1.239 351 N HN 0.915 nan 8.380 nan 0.000 0.484 352 L N 0.835 122.045 121.223 -0.022 0.000 2.399 352 L HA 0.636 4.988 4.340 0.020 0.000 0.265 352 L C 0.652 177.505 176.870 -0.028 0.000 1.089 352 L CA -0.512 54.314 54.840 -0.023 0.000 0.802 352 L CB 0.184 42.228 42.059 -0.025 0.000 1.180 352 L HN 0.549 nan 8.230 nan 0.000 0.454 353 E N 0.959 121.143 120.200 -0.027 0.000 2.316 353 E HA 0.354 4.716 4.350 0.020 0.000 0.258 353 E C -0.687 175.893 176.600 -0.033 0.000 0.952 353 E CA -1.098 55.283 56.400 -0.031 0.000 0.818 353 E CB 1.409 31.093 29.700 -0.027 0.000 1.260 353 E HN 0.543 nan 8.360 nan 0.000 0.416 354 L N 1.842 123.041 121.223 -0.039 0.000 2.593 354 L HA -0.072 4.279 4.340 0.020 0.000 0.287 354 L C 0.821 177.675 176.870 -0.027 0.000 1.243 354 L CA 0.994 55.811 54.840 -0.038 0.000 0.890 354 L CB 0.107 42.141 42.059 -0.042 0.000 1.134 354 L HN 0.825 nan 8.230 nan 0.000 0.502 355 Q N 3.170 122.956 119.800 -0.024 0.000 2.651 355 Q HA -0.031 4.321 4.340 0.020 0.000 0.224 355 Q C 0.695 176.688 176.000 -0.011 0.000 1.094 355 Q CA 0.147 55.941 55.803 -0.015 0.000 1.018 355 Q CB 0.608 29.337 28.738 -0.014 0.000 1.292 355 Q HN 0.698 nan 8.270 nan 0.000 0.588 356 Q N 0.389 120.186 119.800 -0.006 0.000 2.281 356 Q HA 0.098 4.450 4.340 0.020 0.000 0.215 356 Q C 1.045 177.045 176.000 -0.001 0.000 0.867 356 Q CA 0.581 56.382 55.803 -0.004 0.000 0.940 356 Q CB 0.344 29.080 28.738 -0.004 0.000 1.111 356 Q HN 0.600 nan 8.270 nan 0.000 0.513 357 S N 2.129 117.831 115.700 0.002 0.000 2.356 357 S HA -0.045 4.437 4.470 0.020 0.000 0.223 357 S C 0.963 175.566 174.600 0.006 0.000 1.032 357 S CA 1.120 59.324 58.200 0.007 0.000 1.005 357 S CB -0.097 63.110 63.200 0.011 0.000 0.867 357 S HN 0.669 nan 8.310 nan 0.000 0.449 358 S N 1.968 117.670 115.700 0.003 0.000 2.411 358 S HA 0.573 5.055 4.470 0.020 0.000 0.304 358 S C -0.534 174.067 174.600 0.001 0.000 1.098 358 S CA -0.702 57.500 58.200 0.003 0.000 1.068 358 S CB 0.720 63.921 63.200 0.002 0.000 1.032 358 S HN 0.348 nan 8.310 nan 0.000 0.511 359 Q N 2.298 122.098 119.800 0.001 0.000 2.605 359 Q HA 0.528 4.880 4.340 0.020 0.000 0.296 359 Q C -0.751 175.247 176.000 -0.003 0.000 1.056 359 Q CA -1.157 54.645 55.803 -0.002 0.000 0.778 359 Q CB 1.407 30.142 28.738 -0.005 0.000 1.497 359 Q HN 0.675 nan 8.270 nan 0.000 0.443 360 N N -0.117 118.578 118.700 -0.007 0.000 2.525 360 N HA 0.383 5.135 4.740 0.020 0.000 0.288 360 N C -0.398 175.096 175.510 -0.027 0.000 1.242 360 N CA -0.256 52.787 53.050 -0.012 0.000 0.905 360 N CB 1.824 40.307 38.487 -0.007 0.000 1.258 360 N HN 0.501 nan 8.380 nan 0.000 0.551 361 Q N -0.435 119.340 119.800 -0.042 0.000 1.734 361 Q HA 0.163 4.515 4.340 0.020 0.000 0.147 361 Q C 0.849 176.773 176.000 -0.126 0.000 0.447 361 Q CA -0.179 55.577 55.803 -0.078 0.000 0.734 361 Q CB 0.178 28.868 28.738 -0.080 0.000 0.855 361 Q HN 0.449 nan 8.270 nan 0.000 0.259 362 V N -0.580 119.231 119.914 -0.171 0.000 3.271 362 V HA 0.288 4.420 4.120 0.020 0.000 0.327 362 V C -0.004 176.028 176.094 -0.103 0.000 1.389 362 V CA 0.873 63.023 62.300 -0.250 0.000 1.156 362 V CB -0.052 31.423 31.823 -0.579 0.000 1.103 362 V HN 0.591 nan 8.190 nan 0.000 0.453 363 D N -1.197 119.174 120.400 -0.049 0.000 2.433 363 D HA 0.117 4.769 4.640 0.020 0.000 0.211 363 D C 1.624 177.928 176.300 0.007 0.000 1.114 363 D CA 0.756 54.755 54.000 -0.002 0.000 0.837 363 D CB 0.605 41.412 40.800 0.011 0.000 0.984 363 D HN 0.276 nan 8.370 nan 0.000 0.505 364 S N -0.494 115.202 115.700 -0.006 0.000 2.348 364 S HA 0.049 4.531 4.470 0.020 0.000 0.219 364 S C 0.791 175.399 174.600 0.013 0.000 1.033 364 S CA 0.261 58.464 58.200 0.005 0.000 0.974 364 S CB -0.045 63.154 63.200 -0.002 0.000 0.868 364 S HN 0.202 nan 8.310 nan 0.000 0.459 365 S N 2.200 117.905 115.700 0.009 0.000 2.410 365 S HA 0.205 4.687 4.470 0.020 0.000 0.304 365 S C 1.154 175.776 174.600 0.036 0.000 1.095 365 S CA -0.450 57.763 58.200 0.022 0.000 1.089 365 S CB 1.352 64.564 63.200 0.021 0.000 0.968 365 S HN 0.540 nan 8.310 nan 0.000 0.480 366 S N 2.997 118.722 115.700 0.042 0.000 2.462 366 S HA -0.214 4.268 4.470 0.020 0.000 0.251 366 S C 1.301 175.947 174.600 0.078 0.000 1.018 366 S CA 0.943 59.176 58.200 0.055 0.000 0.988 366 S CB -0.594 62.633 63.200 0.046 0.000 0.766 366 S HN 0.656 nan 8.310 nan 0.000 0.504 367 I N 0.175 120.795 120.570 0.082 0.000 3.252 367 I HA 0.444 4.626 4.170 0.020 0.000 0.151 367 I C 0.282 176.531 176.117 0.220 0.000 1.031 367 I CA 0.760 62.132 61.300 0.120 0.000 1.364 367 I CB -0.011 38.048 38.000 0.099 0.000 1.211 367 I HN 0.398 nan 8.210 nan 0.000 0.436 368 F N -0.118 119.842 119.950 0.017 0.000 2.765 368 F HA 0.353 4.891 4.527 0.019 0.000 0.313 368 F C -1.393 174.417 175.800 0.017 0.000 1.136 368 F CA -0.821 57.189 58.000 0.017 0.000 0.952 368 F CB 0.278 39.287 39.000 0.015 0.000 1.268 368 F HN 0.480 nan 8.300 nan 0.000 0.441 378 N N 0.736 119.430 118.700 -0.010 0.000 2.483 378 N HA 0.535 5.287 4.740 0.020 0.000 0.269 378 N C -0.788 174.705 175.510 -0.027 0.000 1.209 378 N CA -0.265 52.775 53.050 -0.018 0.000 0.969 378 N CB 1.024 39.492 38.487 -0.032 0.000 1.173 378 N HN 0.630 nan 8.380 nan 0.000 0.475 379 K N 0.383 120.766 120.400 -0.028 0.000 2.413 379 K HA 0.469 4.801 4.320 0.020 0.000 0.257 379 K C 0.489 177.065 176.600 -0.038 0.000 0.946 379 K CA -0.301 55.968 56.287 -0.029 0.000 0.823 379 K CB 0.807 33.295 32.500 -0.020 0.000 1.109 379 K HN 0.686 nan 8.250 nan 0.000 0.427 380 G N 3.780 112.554 108.800 -0.044 0.000 2.568 380 G HA2 -0.374 3.598 3.960 0.020 0.000 0.334 380 G HA3 -0.374 3.598 3.960 0.020 0.000 0.334 380 G C -0.119 174.740 174.900 -0.067 0.000 1.348 380 G CA 0.588 45.658 45.100 -0.050 0.000 0.949 380 G HN 0.737 nan 8.290 nan 0.000 0.532 381 K N 0.638 121.002 120.400 -0.061 0.000 2.797 381 K HA 0.104 4.436 4.320 0.020 0.000 0.307 381 K C 0.530 177.096 176.600 -0.058 0.000 1.072 381 K CA 0.646 56.891 56.287 -0.071 0.000 0.981 381 K CB -0.724 31.747 32.500 -0.048 0.000 1.078 381 K HN 0.444 nan 8.250 nan 0.000 0.459 382 D N 1.223 121.601 120.400 -0.037 0.000 2.941 382 D HA 0.012 4.664 4.640 0.020 0.000 0.236 382 D C -0.298 176.000 176.300 -0.004 0.000 1.147 382 D CA 0.422 54.416 54.000 -0.010 0.000 0.975 382 D CB -0.487 40.322 40.800 0.015 0.000 1.162 382 D HN 0.231 nan 8.370 nan 0.000 0.444 383 Q N 0.731 120.523 119.800 -0.012 0.000 2.819 383 Q HA 0.384 4.735 4.340 0.020 0.000 0.392 383 Q C 0.814 176.812 176.000 -0.003 0.000 1.088 383 Q CA -0.619 55.180 55.803 -0.007 0.000 1.062 383 Q CB 0.867 29.598 28.738 -0.012 0.000 1.369 383 Q HN 0.425 nan 8.270 nan 0.000 0.434 384 G N -0.235 108.568 108.800 0.005 0.000 2.750 384 G HA2 -0.247 3.725 3.960 0.020 0.000 0.228 384 G HA3 -0.247 3.725 3.960 0.020 0.000 0.228 384 G C -0.637 174.266 174.900 0.005 0.000 1.367 384 G CA -0.740 44.365 45.100 0.009 0.000 0.871 384 G HN 0.261 nan 8.290 nan 0.000 0.560 385 V N 0.167 120.085 119.914 0.007 0.000 2.349 385 V HA 0.499 4.631 4.120 0.020 0.000 0.284 385 V C 0.637 176.730 176.094 -0.002 0.000 1.014 385 V CA -0.656 61.647 62.300 0.004 0.000 0.826 385 V CB 1.348 33.177 31.823 0.011 0.000 1.009 385 V HN 0.844 nan 8.190 nan 0.000 0.431 386 V N 5.901 125.810 119.914 -0.007 0.000 2.488 386 V HA 0.250 4.382 4.120 0.020 0.000 0.277 386 V C 0.317 176.404 176.094 -0.011 0.000 1.046 386 V CA -0.010 62.283 62.300 -0.010 0.000 0.986 386 V CB 1.813 33.628 31.823 -0.013 0.000 0.989 386 V HN 0.653 nan 8.190 nan 0.000 0.475 387 V N 7.682 127.589 119.914 -0.012 0.000 2.607 387 V HA 0.447 4.579 4.120 0.020 0.000 0.289 387 V C 0.372 176.458 176.094 -0.013 0.000 1.053 387 V CA -0.272 62.020 62.300 -0.013 0.000 0.996 387 V CB 1.403 33.218 31.823 -0.013 0.000 0.995 387 V HN 0.973 nan 8.190 nan 0.000 0.476 388 N N 3.773 122.465 118.700 -0.014 0.000 2.752 388 N HA 0.292 5.044 4.740 0.020 0.000 0.316 388 N C -0.335 175.168 175.510 -0.012 0.000 1.343 388 N CA -0.732 52.310 53.050 -0.013 0.000 0.875 388 N CB -0.001 38.479 38.487 -0.012 0.000 1.120 388 N HN 0.687 nan 8.380 nan 0.000 0.562 389 N N 1.743 120.436 118.700 -0.011 0.000 2.291 389 N HA -0.046 4.706 4.740 0.020 0.000 0.281 389 N C 0.042 175.546 175.510 -0.010 0.000 1.388 389 N CA 0.224 53.268 53.050 -0.009 0.000 0.920 389 N CB -0.226 38.256 38.487 -0.008 0.000 1.276 389 N HN 0.272 nan 8.380 nan 0.000 0.493 390 V N 0.538 120.446 119.914 -0.009 0.000 3.185 390 V HA 0.306 4.438 4.120 0.020 0.000 0.305 390 V C 0.973 177.064 176.094 -0.005 0.000 1.090 390 V CA -0.343 61.951 62.300 -0.009 0.000 1.107 390 V CB 1.028 32.847 31.823 -0.007 0.000 1.061 390 V HN 0.297 nan 8.190 nan 0.000 0.480 391 K N 1.150 121.548 120.400 -0.003 0.000 2.642 391 K HA 0.510 4.842 4.320 0.020 0.000 0.273 391 K C 1.268 177.874 176.600 0.009 0.000 1.029 391 K CA -0.007 56.283 56.287 0.004 0.000 1.071 391 K CB 0.595 33.099 32.500 0.006 0.000 1.451 391 K HN 0.830 nan 8.250 nan 0.000 0.559 392 T N -0.228 114.335 114.554 0.015 0.000 3.010 392 T HA 0.011 4.373 4.350 0.020 0.000 0.252 392 T C 1.653 176.367 174.700 0.024 0.000 1.047 392 T CA 1.016 63.127 62.100 0.018 0.000 1.140 392 T CB -0.206 68.674 68.868 0.020 0.000 0.885 392 T HN 0.700 nan 8.240 nan 0.000 0.464 393 G N 1.944 110.763 108.800 0.032 0.000 2.448 393 G HA2 -0.150 3.822 3.960 0.020 0.000 0.219 393 G HA3 -0.150 3.822 3.960 0.020 0.000 0.219 393 G C 1.059 175.982 174.900 0.037 0.000 1.127 393 G CA 1.636 46.762 45.100 0.042 0.000 0.766 393 G HN 0.700 nan 8.290 nan 0.000 0.552 394 T N -2.688 111.883 114.554 0.028 0.000 3.996 394 T HA -0.193 4.169 4.350 0.020 0.000 0.348 394 T C -0.740 173.977 174.700 0.027 0.000 0.757 394 T CA 1.118 63.231 62.100 0.021 0.000 1.898 394 T CB -2.252 66.626 68.868 0.017 0.000 1.861 394 T HN 0.423 nan 8.240 nan 0.000 0.821 395 P HA 0.151 nan 4.420 nan 0.000 0.218 395 P C 1.752 179.072 177.300 0.032 0.000 1.149 395 P CA 1.446 64.577 63.100 0.051 0.000 0.817 395 P CB -0.255 31.498 31.700 0.089 0.000 0.785 396 A N -0.657 122.171 122.820 0.013 0.000 2.044 396 A HA 0.279 4.611 4.320 0.020 0.000 0.213 396 A C 2.166 179.752 177.584 0.003 0.000 1.169 396 A CA 1.076 53.114 52.037 0.003 0.000 0.724 396 A CB -1.168 17.822 19.000 -0.016 0.000 0.840 396 A HN 0.139 nan 8.150 nan 0.000 0.463 397 A N -0.469 122.353 122.820 0.004 0.000 1.929 397 A HA -0.137 4.194 4.320 0.020 0.000 0.216 397 A C 1.988 179.576 177.584 0.006 0.000 1.176 397 A CA 1.412 53.450 52.037 0.002 0.000 0.628 397 A CB -0.509 18.492 19.000 0.002 0.000 0.816 397 A HN 0.558 nan 8.150 nan 0.000 0.444 398 Q N -1.461 118.346 119.800 0.012 0.000 2.368 398 Q HA -0.105 4.247 4.340 0.020 0.000 0.210 398 Q C 0.867 176.876 176.000 0.015 0.000 0.982 398 Q CA 0.828 56.640 55.803 0.015 0.000 0.884 398 Q CB -0.140 28.611 28.738 0.022 0.000 0.933 398 Q HN 0.604 nan 8.270 nan 0.000 0.460 399 I N -0.541 120.038 120.570 0.014 0.000 3.858 399 I HA 0.156 4.338 4.170 0.020 0.000 0.325 399 I C 0.630 176.752 176.117 0.008 0.000 1.403 399 I CA 0.480 61.789 61.300 0.015 0.000 1.169 399 I CB 0.039 38.051 38.000 0.019 0.000 1.077 399 I HN 0.206 nan 8.210 nan 0.000 0.403 400 G N 0.970 109.771 108.800 0.003 0.000 2.160 400 G HA2 -0.220 3.751 3.960 0.020 0.000 0.244 400 G HA3 -0.220 3.751 3.960 0.020 0.000 0.244 400 G C -0.252 174.640 174.900 -0.013 0.000 1.022 400 G CA -0.007 45.089 45.100 -0.006 0.000 0.741 400 G HN 0.208 nan 8.290 nan 0.000 0.508 401 L N 0.516 121.733 121.223 -0.009 0.000 2.294 401 L HA 0.566 4.918 4.340 0.020 0.000 0.283 401 L C 0.805 177.668 176.870 -0.012 0.000 1.015 401 L CA -0.504 54.328 54.840 -0.013 0.000 0.831 401 L CB 1.392 43.446 42.059 -0.010 0.000 1.217 401 L HN 0.291 nan 8.230 nan 0.000 0.420 402 K N 2.039 122.429 120.400 -0.016 0.000 3.015 402 K HA 0.236 4.568 4.320 0.020 0.000 0.340 402 K C 0.883 177.475 176.600 -0.013 0.000 1.002 402 K CA -0.009 56.269 56.287 -0.014 0.000 1.190 402 K CB 0.533 33.023 32.500 -0.017 0.000 1.241 402 K HN 0.454 nan 8.250 nan 0.000 0.507 403 K N -1.003 119.389 120.400 -0.013 0.000 2.262 403 K HA 0.096 4.428 4.320 0.020 0.000 0.200 403 K C 0.505 177.097 176.600 -0.014 0.000 1.049 403 K CA 0.748 57.028 56.287 -0.012 0.000 0.979 403 K CB 0.594 33.088 32.500 -0.011 0.000 0.773 403 K HN 0.552 nan 8.250 nan 0.000 0.474 404 G N 2.093 110.884 108.800 -0.015 0.000 4.713 404 G HA2 0.165 4.137 3.960 0.020 0.000 0.318 404 G HA3 0.165 4.137 3.960 0.020 0.000 0.318 404 G C -1.615 173.274 174.900 -0.018 0.000 1.435 404 G CA -0.463 44.628 45.100 -0.016 0.000 0.965 404 G HN -0.029 nan 8.290 nan 0.000 0.542 405 D N 1.005 121.394 120.400 -0.019 0.000 2.381 405 D HA 0.429 5.081 4.640 0.020 0.000 0.235 405 D C 0.560 176.849 176.300 -0.018 0.000 1.068 405 D CA -0.268 53.718 54.000 -0.022 0.000 0.832 405 D CB 2.391 43.176 40.800 -0.024 0.000 1.101 405 D HN 0.095 nan 8.370 nan 0.000 0.515 406 V N 2.257 122.161 119.914 -0.018 0.000 3.214 406 V HA 0.407 4.538 4.120 0.020 0.000 0.306 406 V C 0.643 176.732 176.094 -0.007 0.000 1.078 406 V CA -0.580 61.713 62.300 -0.011 0.000 1.077 406 V CB 0.993 32.810 31.823 -0.010 0.000 1.121 406 V HN 0.486 nan 8.190 nan 0.000 0.468 407 I N 2.618 123.190 120.570 0.003 0.000 2.719 407 I HA 0.246 4.428 4.170 0.020 0.000 0.275 407 I C 0.163 176.294 176.117 0.022 0.000 1.228 407 I CA -0.180 61.128 61.300 0.013 0.000 1.035 407 I CB 1.287 39.296 38.000 0.015 0.000 1.286 407 I HN 0.462 nan 8.210 nan 0.000 0.531 408 I N 1.904 122.489 120.570 0.026 0.000 3.226 408 I HA 0.134 4.316 4.170 0.020 0.000 0.277 408 I C 1.451 177.593 176.117 0.042 0.000 1.243 408 I CA 0.628 61.946 61.300 0.030 0.000 1.459 408 I CB -0.699 37.317 38.000 0.028 0.000 1.093 408 I HN 0.428 nan 8.210 nan 0.000 0.453 409 G N 1.529 110.363 108.800 0.056 0.000 2.350 409 G HA2 0.465 4.437 3.960 0.020 0.000 0.306 409 G HA3 0.465 4.437 3.960 0.020 0.000 0.306 409 G C 0.458 175.391 174.900 0.056 0.000 1.094 409 G CA -0.250 44.891 45.100 0.068 0.000 0.953 409 G HN 0.281 nan 8.290 nan 0.000 0.420 410 A N 3.482 126.327 122.820 0.042 0.000 3.004 410 A HA 0.265 4.596 4.320 0.020 0.000 0.252 410 A C 1.410 179.014 177.584 0.033 0.000 1.802 410 A CA 0.275 52.333 52.037 0.034 0.000 1.424 410 A CB -1.032 17.984 19.000 0.027 0.000 1.005 410 A HN 1.396 nan 8.150 nan 0.000 0.631 411 N N -0.230 118.496 118.700 0.043 0.000 2.815 411 N HA -0.339 4.413 4.740 0.020 0.000 0.247 411 N C 0.888 176.412 175.510 0.023 0.000 1.030 411 N CA 2.775 55.849 53.050 0.040 0.000 0.881 411 N CB -0.685 37.821 38.487 0.030 0.000 1.134 411 N HN 0.915 nan 8.380 nan 0.000 0.582 412 Q N -5.437 114.376 119.800 0.021 0.000 7.202 412 Q HA -0.054 4.298 4.340 0.020 0.000 0.338 412 Q C -0.012 175.993 176.000 0.009 0.000 0.933 412 Q CA -0.159 55.644 55.803 0.001 0.000 0.563 412 Q CB -0.381 28.352 28.738 -0.008 0.000 0.472 412 Q HN 0.403 nan 8.270 nan 0.000 0.823 413 Q N 0.960 120.770 119.800 0.017 0.000 2.665 413 Q HA 0.785 5.137 4.340 0.020 0.000 0.176 413 Q C -0.580 175.436 176.000 0.026 0.000 1.025 413 Q CA 0.025 55.839 55.803 0.018 0.000 0.953 413 Q CB 1.404 30.151 28.738 0.015 0.000 2.143 413 Q HN 0.360 nan 8.270 nan 0.000 0.464 414 A N 0.608 123.442 122.820 0.024 0.000 2.320 414 A HA 0.415 4.747 4.320 0.020 0.000 0.287 414 A C -0.635 176.966 177.584 0.029 0.000 1.181 414 A CA -0.267 51.786 52.037 0.026 0.000 0.831 414 A CB 0.337 19.351 19.000 0.023 0.000 1.102 414 A HN 0.317 nan 8.150 nan 0.000 0.513 415 V N 5.356 125.289 119.914 0.031 0.000 2.320 415 V HA 0.091 4.223 4.120 0.020 0.000 0.257 415 V C 1.215 177.328 176.094 0.031 0.000 0.996 415 V CA -0.354 61.965 62.300 0.032 0.000 0.928 415 V CB 0.452 32.294 31.823 0.031 0.000 1.169 415 V HN 1.110 nan 8.190 nan 0.000 0.475 416 K N 1.452 121.872 120.400 0.035 0.000 2.365 416 K HA -0.000 4.332 4.320 0.020 0.000 0.199 416 K C 0.378 177.002 176.600 0.040 0.000 1.045 416 K CA 0.920 57.227 56.287 0.033 0.000 0.962 416 K CB 0.101 32.624 32.500 0.038 0.000 0.759 416 K HN 0.696 nan 8.250 nan 0.000 0.469 417 N N -1.068 117.663 118.700 0.052 0.000 2.961 417 N HA 0.153 4.905 4.740 0.020 0.000 0.245 417 N C 0.216 175.760 175.510 0.058 0.000 1.404 417 N CA -0.830 52.259 53.050 0.064 0.000 0.880 417 N CB 0.171 38.732 38.487 0.123 0.000 1.461 417 N HN -0.124 nan 8.380 nan 0.000 0.510 418 I N -0.231 120.373 120.570 0.056 0.000 2.423 418 I HA -0.206 3.976 4.170 0.020 0.000 0.254 418 I C 2.202 178.345 176.117 0.043 0.000 1.151 418 I CA 1.648 62.973 61.300 0.043 0.000 1.421 418 I CB -0.573 37.450 38.000 0.037 0.000 1.079 418 I HN 0.754 nan 8.210 nan 0.000 0.431 419 A N 0.727 123.579 122.820 0.054 0.000 1.855 419 A HA -0.200 4.132 4.320 0.020 0.000 0.215 419 A C 2.281 179.883 177.584 0.029 0.000 1.191 419 A CA 1.550 53.606 52.037 0.032 0.000 0.613 419 A CB -0.506 18.499 19.000 0.009 0.000 0.829 419 A HN 0.397 nan 8.150 nan 0.000 0.442 420 E N -0.388 119.834 120.200 0.036 0.000 2.017 420 E HA -0.166 4.196 4.350 0.020 0.000 0.193 420 E C 2.081 178.699 176.600 0.029 0.000 0.997 420 E CA 1.029 57.448 56.400 0.031 0.000 0.804 420 E CB -0.312 29.410 29.700 0.036 0.000 0.757 420 E HN 0.489 nan 8.360 nan 0.000 0.448 421 L N 1.604 122.846 121.223 0.032 0.000 1.978 421 L HA -0.274 4.078 4.340 0.020 0.000 0.218 421 L C 2.398 179.284 176.870 0.027 0.000 1.075 421 L CA 2.022 56.879 54.840 0.028 0.000 0.767 421 L CB -0.642 41.434 42.059 0.027 0.000 0.890 421 L HN 0.099 nan 8.230 nan 0.000 0.434 422 R N 0.033 120.549 120.500 0.027 0.000 2.193 422 R HA -0.226 4.126 4.340 0.020 0.000 0.229 422 R C 2.272 178.589 176.300 0.028 0.000 1.110 422 R CA 1.578 57.694 56.100 0.027 0.000 0.988 422 R CB -0.078 30.239 30.300 0.028 0.000 0.871 422 R HN 0.363 nan 8.270 nan 0.000 0.458 423 K N -0.572 119.844 120.400 0.027 0.000 2.288 423 K HA -0.031 4.301 4.320 0.020 0.000 0.201 423 K C 1.325 177.938 176.600 0.021 0.000 1.048 423 K CA 0.964 57.265 56.287 0.024 0.000 0.956 423 K CB 0.392 32.905 32.500 0.021 0.000 0.746 423 K HN 0.050 nan 8.250 nan 0.000 0.461 424 V N 0.490 120.417 119.914 0.022 0.000 2.795 424 V HA -0.002 4.130 4.120 0.020 0.000 0.243 424 V C 1.564 177.671 176.094 0.021 0.000 1.069 424 V CA 0.629 62.941 62.300 0.020 0.000 1.089 424 V CB -0.134 31.702 31.823 0.021 0.000 0.756 424 V HN 0.216 nan 8.190 nan 0.000 0.471 425 L N 0.951 122.188 121.223 0.024 0.000 2.737 425 L HA 0.043 4.395 4.340 0.020 0.000 0.246 425 L C 1.472 178.358 176.870 0.026 0.000 1.153 425 L CA 1.089 55.944 54.840 0.026 0.000 0.920 425 L CB -0.500 41.575 42.059 0.027 0.000 1.090 425 L HN 0.443 nan 8.230 nan 0.000 0.430 426 D N -1.429 118.986 120.400 0.024 0.000 2.415 426 D HA -0.074 4.578 4.640 0.020 0.000 0.269 426 D C 2.011 178.322 176.300 0.018 0.000 1.099 426 D CA 0.862 54.876 54.000 0.023 0.000 0.865 426 D CB 0.417 41.232 40.800 0.025 0.000 1.359 426 D HN 0.093 nan 8.370 nan 0.000 0.506 427 S N 0.024 115.734 115.700 0.016 0.000 2.387 427 S HA -0.036 4.446 4.470 0.020 0.000 0.221 427 S C 0.996 175.603 174.600 0.012 0.000 1.041 427 S CA 0.198 58.406 58.200 0.012 0.000 0.959 427 S CB -0.470 62.736 63.200 0.011 0.000 0.843 427 S HN 0.276 nan 8.310 nan 0.000 0.488 428 K N 1.539 121.947 120.400 0.014 0.000 2.602 428 K HA 0.509 4.841 4.320 0.020 0.000 0.201 428 K C -2.844 173.765 176.600 0.016 0.000 1.070 428 K CA -1.660 54.634 56.287 0.013 0.000 1.026 428 K CB 1.109 33.615 32.500 0.011 0.000 1.534 428 K HN 0.071 nan 8.250 nan 0.000 0.560 429 P HA -0.088 nan 4.420 nan 0.000 0.252 429 P C 0.448 177.759 177.300 0.018 0.000 1.265 429 P CA 0.373 63.485 63.100 0.020 0.000 0.775 429 P CB 0.346 32.059 31.700 0.021 0.000 1.128 430 S N -1.738 113.971 115.700 0.015 0.000 2.288 430 S HA 0.034 4.516 4.470 0.020 0.000 0.191 430 S C 0.771 175.380 174.600 0.015 0.000 1.028 430 S CA 0.372 58.580 58.200 0.013 0.000 1.030 430 S CB -0.867 62.339 63.200 0.010 0.000 0.932 430 S HN -0.110 nan 8.310 nan 0.000 0.463 431 V N 2.674 122.595 119.914 0.013 0.000 2.427 431 V HA 0.667 4.799 4.120 0.020 0.000 0.286 431 V C -0.769 175.335 176.094 0.017 0.000 1.034 431 V CA -0.613 61.695 62.300 0.014 0.000 0.893 431 V CB 1.013 32.841 31.823 0.008 0.000 0.982 431 V HN 0.568 nan 8.190 nan 0.000 0.452 432 L N 5.142 126.378 121.223 0.023 0.000 2.404 432 L HA 0.880 5.231 4.340 0.020 0.000 0.272 432 L C -0.185 176.707 176.870 0.037 0.000 0.980 432 L CA -0.340 54.517 54.840 0.029 0.000 0.836 432 L CB 1.505 43.582 42.059 0.031 0.000 1.238 432 L HN 0.706 nan 8.230 nan 0.000 0.408 433 A N 5.989 128.835 122.820 0.044 0.000 2.409 433 A HA 0.619 4.951 4.320 0.020 0.000 0.300 433 A C -1.256 176.385 177.584 0.095 0.000 1.273 433 A CA -0.518 51.562 52.037 0.071 0.000 0.774 433 A CB 0.525 19.559 19.000 0.057 0.000 1.144 433 A HN 0.516 nan 8.150 nan 0.000 0.472 434 L N 2.811 124.090 121.223 0.094 0.000 2.433 434 L HA 0.116 4.468 4.340 0.020 0.000 0.284 434 L C -0.113 176.835 176.870 0.131 0.000 1.120 434 L CA 0.078 54.971 54.840 0.087 0.000 0.879 434 L CB -0.812 41.277 42.059 0.050 0.000 1.232 434 L HN 0.609 nan 8.230 nan 0.000 0.454 435 N N 4.402 123.207 118.700 0.175 0.000 2.950 435 N HA 0.084 4.835 4.740 0.020 0.000 0.313 435 N C 0.324 175.880 175.510 0.077 0.000 1.213 435 N CA 0.086 53.291 53.050 0.258 0.000 1.184 435 N CB -0.412 38.230 38.487 0.258 0.000 1.454 435 N HN 0.618 nan 8.380 nan 0.000 0.532 436 I N -1.622 118.941 120.570 -0.012 0.000 2.499 436 I HA 0.377 4.559 4.170 0.020 0.000 0.296 436 I C -0.453 175.602 176.117 -0.103 0.000 0.992 436 I CA -0.800 60.474 61.300 -0.044 0.000 1.297 436 I CB 1.335 39.313 38.000 -0.037 0.000 1.410 436 I HN 0.116 nan 8.210 nan 0.000 0.507 437 Q N 6.487 126.247 119.800 -0.067 0.000 2.589 437 Q HA 0.266 4.618 4.340 0.020 0.000 0.245 437 Q C -1.066 174.906 176.000 -0.047 0.000 0.931 437 Q CA -0.672 55.086 55.803 -0.075 0.000 0.730 437 Q CB 0.897 29.601 28.738 -0.058 0.000 1.315 437 Q HN 0.980 nan 8.270 nan 0.000 0.469 438 R N 0.904 121.374 120.500 -0.049 0.000 4.902 438 R HA 0.430 4.782 4.340 0.020 0.000 0.201 438 R C 0.627 176.909 176.300 -0.030 0.000 2.020 438 R CA 0.566 56.645 56.100 -0.035 0.000 1.674 438 R CB -0.637 29.643 30.300 -0.034 0.000 1.349 438 R HN 0.880 nan 8.270 nan 0.000 0.813 439 G N 0.782 109.566 108.800 -0.027 0.000 3.922 439 G HA2 -0.301 3.671 3.960 0.020 0.000 0.208 439 G HA3 -0.301 3.671 3.960 0.020 0.000 0.208 439 G C 0.343 175.229 174.900 -0.023 0.000 1.491 439 G CA 0.321 45.408 45.100 -0.022 0.000 1.017 439 G HN 0.474 nan 8.290 nan 0.000 0.603 440 D N 0.698 121.081 120.400 -0.029 0.000 3.161 440 D HA 0.193 4.845 4.640 0.020 0.000 0.287 440 D C 1.685 177.959 176.300 -0.043 0.000 1.343 440 D CA 1.006 54.989 54.000 -0.029 0.000 1.070 440 D CB -0.550 40.236 40.800 -0.023 0.000 1.188 440 D HN 0.797 nan 8.370 nan 0.000 0.409 441 S N 1.073 116.742 115.700 -0.051 0.000 2.673 441 S HA 0.071 4.553 4.470 0.020 0.000 0.308 441 S C 0.092 174.623 174.600 -0.115 0.000 1.246 441 S CA 0.065 58.220 58.200 -0.075 0.000 1.077 441 S CB 0.175 63.334 63.200 -0.069 0.000 0.814 441 S HN 0.051 nan 8.310 nan 0.000 0.503 442 T N 5.464 119.920 114.554 -0.163 0.000 3.331 442 T HA 0.403 4.765 4.350 0.020 0.000 0.381 442 T C 0.465 174.828 174.700 -0.562 0.000 1.656 442 T CA -0.634 61.301 62.100 -0.276 0.000 1.453 442 T CB -0.689 68.075 68.868 -0.172 0.000 1.066 442 T HN 0.734 nan 8.240 nan 0.000 0.655 443 I N -1.269 118.997 120.570 -0.508 0.000 3.078 443 I HA 0.670 4.852 4.170 0.020 0.000 0.318 443 I C -1.040 174.609 176.117 -0.780 0.000 1.016 443 I CA -1.379 59.590 61.300 -0.552 0.000 1.130 443 I CB 1.007 38.877 38.000 -0.217 0.000 1.397 443 I HN 0.220 nan 8.210 nan 0.000 0.570 444 Y N 2.939 123.242 120.300 0.005 0.000 2.609 444 Y HA 0.474 5.036 4.550 0.020 0.000 0.350 444 Y C -0.517 175.386 175.900 0.006 0.000 1.050 444 Y CA -0.832 57.272 58.100 0.005 0.000 1.290 444 Y CB 0.645 39.108 38.460 0.005 0.000 1.094 444 Y HN 0.252 nan 8.280 nan 0.000 0.583 445 L N 2.781 124.060 121.223 0.092 0.000 2.454 445 L HA 0.472 4.824 4.340 0.020 0.000 0.256 445 L C 0.484 177.396 176.870 0.070 0.000 1.136 445 L CA -0.721 54.157 54.840 0.064 0.000 0.804 445 L CB 0.795 42.871 42.059 0.029 0.000 1.181 445 L HN 0.517 nan 8.230 nan 0.000 0.469 446 L N 0.000 121.254 121.223 0.052 0.000 2.949 446 L HA 0.000 4.352 4.340 0.020 0.000 0.249 446 L CA 0.000 54.867 54.840 0.045 0.000 0.813 446 L CB 0.000 42.082 42.059 0.038 0.000 0.961 446 L HN 0.000 nan 8.230 nan 0.000 0.502