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 2c91_1_H DATA FIRST_RESID 4 DATA SEQUENCE LRPATVLGTM EMGRRMDASA SAASVRAFLE RGHSELDTAF MYCDGQSENI DATA SEQUENCE LGGLGLGLGS GDCTVKIATK ANPWEGKSLK PDSIRSQLET SLKRLQCPRV DATA SEQUENCE DLFYLHAPDH STPVEETLCA CHQLHQEGKF VELGLSNYAS WEVAEICTLC DATA SEQUENCE KSNGWILPTV YQGMYNATTR QVEAELLPCL RHFGLRFYAY NPLAGGLLTG DATA SEQUENCE KYKYEDKDGK QPVGRFFGNN WAETYRNRFW KEHHFEAIAL VEKALQTTYG DATA SEQUENCE TNAPRMTSAA LRWMYHHSQL QGTRGDAVIL GMSSLEQLEQ NLAATEEGPL DATA SEQUENCE EPAVVEAFDQ AWNMVAHECP NYFR 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.868 176.870 -0.003 0.000 1.165 4 L CA 0.000 54.843 54.840 0.005 0.000 0.813 4 L CB 0.000 42.067 42.059 0.014 0.000 0.961 5 R N 0.739 121.233 120.500 -0.009 0.000 2.640 5 R HA 0.557 4.897 4.340 -0.000 0.000 0.270 5 R C -2.500 173.833 176.300 0.055 0.000 1.024 5 R CA -0.695 55.402 56.100 -0.005 0.000 1.085 5 R CB -1.438 28.847 30.300 -0.024 0.000 0.963 5 R HN 0.566 nan 8.270 nan 0.000 0.426 6 P HA 0.205 nan 4.420 nan 0.000 0.269 6 P C -0.305 177.071 177.300 0.127 0.000 1.217 6 P CA 0.426 63.548 63.100 0.037 0.000 0.783 6 P CB 0.701 32.330 31.700 -0.119 0.000 0.898 7 A N 1.942 124.796 122.820 0.056 0.000 2.327 7 A HA 0.477 4.797 4.320 -0.000 0.000 0.255 7 A C -0.027 177.581 177.584 0.040 0.000 1.099 7 A CA 0.255 52.326 52.037 0.057 0.000 0.801 7 A CB -0.224 18.777 19.000 0.002 0.000 1.062 7 A HN 0.505 nan 8.150 nan 0.000 0.496 8 T N 0.582 115.127 114.554 -0.015 0.000 2.809 8 T HA 0.518 4.868 4.350 -0.000 0.000 0.284 8 T C -0.630 174.097 174.700 0.046 0.000 0.992 8 T CA -0.304 61.751 62.100 -0.074 0.000 0.957 8 T CB 1.087 69.714 68.868 -0.402 0.000 0.942 8 T HN 0.450 nan 8.240 nan 0.000 0.439 9 V N 3.826 123.746 119.914 0.011 0.000 2.547 9 V HA 0.501 4.621 4.120 -0.000 0.000 0.299 9 V C -0.372 175.624 176.094 -0.164 0.000 1.040 9 V CA -1.004 61.300 62.300 0.007 0.000 0.913 9 V CB 1.888 33.639 31.823 -0.120 0.000 0.992 9 V HN 0.667 nan 8.190 nan 0.000 0.449 10 L N 3.966 124.870 121.223 -0.530 0.000 2.257 10 L HA 0.710 5.050 4.340 -0.000 0.000 0.290 10 L C 0.657 177.337 176.870 -0.317 0.000 1.044 10 L CA 0.323 54.747 54.840 -0.694 0.000 0.810 10 L CB 0.687 41.947 42.059 -1.333 0.000 1.193 10 L HN 0.757 nan 8.230 nan 0.000 0.425 11 G N 2.128 110.807 108.800 -0.202 0.000 2.403 11 G HA2 0.405 4.365 3.960 -0.000 0.000 0.259 11 G HA3 0.405 4.365 3.960 -0.000 0.000 0.259 11 G C 0.446 175.263 174.900 -0.138 0.000 1.244 11 G CA 0.287 45.310 45.100 -0.128 0.000 0.849 11 G HN 0.779 nan 8.290 nan 0.000 0.532 12 T N 0.478 114.976 114.554 -0.094 0.000 3.200 12 T HA 0.143 4.493 4.350 -0.000 0.000 0.284 12 T C 1.801 176.425 174.700 -0.127 0.000 1.009 12 T CA -0.237 61.820 62.100 -0.072 0.000 0.907 12 T CB 0.001 68.876 68.868 0.012 0.000 1.120 12 T HN 0.370 nan 8.240 nan 0.000 0.534 13 M N 1.114 120.491 119.600 -0.370 0.000 2.195 13 M HA -0.060 4.420 4.480 -0.000 0.000 0.260 13 M C 1.441 177.516 176.300 -0.377 0.000 1.066 13 M CA 1.672 56.533 55.300 -0.731 0.000 1.089 13 M CB -0.029 32.077 32.600 -0.823 0.000 1.377 13 M HN 0.208 nan 8.290 nan 0.000 0.411 14 E N -0.268 119.790 120.200 -0.237 0.000 2.474 14 E HA 0.129 4.479 4.350 -0.000 0.000 0.195 14 E C 0.039 176.585 176.600 -0.091 0.000 1.039 14 E CA 0.063 56.370 56.400 -0.155 0.000 0.881 14 E CB 0.060 29.682 29.700 -0.129 0.000 0.970 14 E HN 0.561 nan 8.360 nan 0.000 0.486 15 M N 0.426 119.981 119.600 -0.075 0.000 2.350 15 M HA 0.126 4.606 4.480 -0.000 0.000 0.338 15 M C 0.924 177.212 176.300 -0.020 0.000 1.559 15 M CA 0.557 55.836 55.300 -0.036 0.000 1.217 15 M CB 0.499 33.087 32.600 -0.020 0.000 1.808 15 M HN 0.225 nan 8.290 nan 0.000 0.458 16 G N 2.459 111.247 108.800 -0.019 0.000 2.201 16 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.212 16 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.212 16 G C 0.585 175.474 174.900 -0.018 0.000 0.994 16 G CA 0.364 45.457 45.100 -0.013 0.000 0.644 16 G HN 0.634 nan 8.290 nan 0.000 0.508 17 R N -0.275 120.206 120.500 -0.031 0.000 1.850 17 R HA 0.553 4.893 4.340 -0.000 0.000 0.152 17 R C 2.785 179.069 176.300 -0.027 0.000 2.001 17 R CA 1.332 57.413 56.100 -0.032 0.000 1.578 17 R CB -0.419 29.849 30.300 -0.053 0.000 1.261 17 R HN 0.347 nan 8.270 nan 0.000 0.478 18 R N 0.949 121.427 120.500 -0.036 0.000 2.193 18 R HA 0.271 4.611 4.340 -0.000 0.000 0.213 18 R C 0.830 177.117 176.300 -0.021 0.000 1.055 18 R CA 1.302 57.388 56.100 -0.024 0.000 0.995 18 R CB -0.767 29.517 30.300 -0.025 0.000 0.893 18 R HN 0.285 nan 8.270 nan 0.000 0.459 19 M N 2.327 121.911 119.600 -0.027 0.000 2.227 19 M HA 0.282 4.762 4.480 -0.000 0.000 0.335 19 M C -1.130 175.162 176.300 -0.014 0.000 1.053 19 M CA -1.178 54.110 55.300 -0.020 0.000 0.973 19 M CB 2.089 34.673 32.600 -0.027 0.000 1.623 19 M HN 0.459 nan 8.290 nan 0.000 0.434 20 D N 2.359 122.754 120.400 -0.008 0.000 2.433 20 D HA 0.369 5.009 4.640 -0.000 0.000 0.255 20 D C 0.970 177.269 176.300 -0.002 0.000 1.226 20 D CA -0.527 53.470 54.000 -0.004 0.000 1.015 20 D CB 0.562 41.361 40.800 -0.002 0.000 1.091 20 D HN 0.573 nan 8.370 nan 0.000 0.527 21 A N -0.053 122.768 122.820 0.001 0.000 1.940 21 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 21 A C 2.178 179.766 177.584 0.006 0.000 1.176 21 A CA 2.370 54.409 52.037 0.004 0.000 0.631 21 A CB -1.114 17.889 19.000 0.005 0.000 0.814 21 A HN 0.540 nan 8.150 nan 0.000 0.446 22 S N -0.417 115.286 115.700 0.006 0.000 2.345 22 S HA -0.013 4.457 4.470 -0.000 0.000 0.220 22 S C 2.215 176.820 174.600 0.009 0.000 1.031 22 S CA 1.608 59.813 58.200 0.008 0.000 0.996 22 S CB -0.528 62.676 63.200 0.006 0.000 0.882 22 S HN 0.859 nan 8.310 nan 0.000 0.445 23 A N 0.717 123.540 122.820 0.006 0.000 1.933 23 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 23 A C 2.404 179.991 177.584 0.005 0.000 1.175 23 A CA 1.997 54.037 52.037 0.005 0.000 0.628 23 A CB -1.055 17.946 19.000 0.001 0.000 0.814 23 A HN 0.583 nan 8.150 nan 0.000 0.444 24 S N 0.051 115.752 115.700 0.002 0.000 2.356 24 S HA -0.057 4.413 4.470 -0.000 0.000 0.223 24 S C 2.348 176.956 174.600 0.013 0.000 1.032 24 S CA 1.218 59.419 58.200 0.001 0.000 1.005 24 S CB -0.530 62.669 63.200 -0.002 0.000 0.867 24 S HN 0.808 nan 8.310 nan 0.000 0.449 25 A N 1.727 124.558 122.820 0.018 0.000 1.908 25 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 25 A C 2.376 179.981 177.584 0.035 0.000 1.181 25 A CA 1.831 53.884 52.037 0.027 0.000 0.627 25 A CB -1.175 17.838 19.000 0.022 0.000 0.818 25 A HN 0.525 nan 8.150 nan 0.000 0.445 26 A N -0.715 122.122 122.820 0.029 0.000 1.902 26 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 26 A C 2.456 180.069 177.584 0.048 0.000 1.181 26 A CA 2.158 54.215 52.037 0.034 0.000 0.623 26 A CB -0.819 18.196 19.000 0.025 0.000 0.818 26 A HN 0.458 nan 8.150 nan 0.000 0.443 27 S N -0.611 115.115 115.700 0.043 0.000 2.368 27 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 27 S C 1.915 176.574 174.600 0.098 0.000 1.029 27 S CA 1.305 59.537 58.200 0.054 0.000 0.988 27 S CB -0.399 62.810 63.200 0.016 0.000 0.838 27 S HN 0.344 nan 8.310 nan 0.000 0.462 28 V N 1.909 121.874 119.914 0.084 0.000 2.295 28 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 28 V C 2.485 178.692 176.094 0.190 0.000 1.049 28 V CA 1.653 64.040 62.300 0.145 0.000 1.024 28 V CB -0.616 31.263 31.823 0.093 0.000 0.648 28 V HN 0.346 nan 8.190 nan 0.000 0.447 29 R N -0.105 120.465 120.500 0.115 0.000 2.112 29 R HA -0.242 4.098 4.340 -0.000 0.000 0.242 29 R C 2.406 178.763 176.300 0.096 0.000 1.137 29 R CA 1.889 58.042 56.100 0.089 0.000 0.944 29 R CB -0.644 29.689 30.300 0.056 0.000 0.857 29 R HN 0.553 nan 8.270 nan 0.000 0.435 30 A N 0.141 123.026 122.820 0.110 0.000 1.933 30 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 30 A C 1.940 179.619 177.584 0.159 0.000 1.175 30 A CA 1.150 53.250 52.037 0.105 0.000 0.628 30 A CB -0.611 18.446 19.000 0.095 0.000 0.814 30 A HN 0.440 nan 8.150 nan 0.000 0.444 31 F N 0.635 120.620 119.950 0.059 0.000 2.113 31 F HA -0.096 4.431 4.527 -0.000 0.000 0.297 31 F C 1.856 177.719 175.800 0.105 0.000 1.103 31 F CA 1.608 59.674 58.000 0.111 0.000 1.248 31 F CB -0.261 38.794 39.000 0.091 0.000 0.999 31 F HN 0.127 nan 8.300 nan 0.000 0.475 32 L N -0.037 121.210 121.223 0.039 0.000 2.093 32 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 32 L C 2.334 179.119 176.870 -0.142 0.000 1.085 32 L CA 1.517 56.296 54.840 -0.100 0.000 0.755 32 L CB -0.825 41.257 42.059 0.037 0.000 0.904 32 L HN 0.169 nan 8.230 nan 0.000 0.435 33 E N -0.078 120.077 120.200 -0.075 0.000 2.160 33 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 33 E C 1.914 178.424 176.600 -0.151 0.000 0.991 33 E CA 0.764 57.114 56.400 -0.083 0.000 0.810 33 E CB 0.126 29.805 29.700 -0.035 0.000 0.742 33 E HN 0.281 nan 8.360 nan 0.000 0.466 34 R N -0.706 119.663 120.500 -0.218 0.000 2.323 34 R HA 0.055 4.394 4.340 -0.000 0.000 0.198 34 R C 1.223 177.152 176.300 -0.619 0.000 0.988 34 R CA 0.812 56.704 56.100 -0.346 0.000 1.041 34 R CB 0.258 30.391 30.300 -0.278 0.000 0.926 34 R HN 0.326 nan 8.270 nan 0.000 0.476 35 G N 0.986 109.480 108.800 -0.510 0.000 2.157 35 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.239 35 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.239 35 G C 0.069 174.673 174.900 -0.492 0.000 0.982 35 G CA -0.055 44.786 45.100 -0.430 0.000 0.650 35 G HN 0.391 nan 8.290 nan 0.000 0.527 36 H N 0.277 119.074 119.070 -0.456 0.000 2.544 36 H HA 0.641 5.197 4.556 -0.000 0.000 0.365 36 H C 1.370 176.420 175.328 -0.463 0.000 1.268 36 H CA 0.442 56.135 56.048 -0.591 0.000 1.400 36 H CB 1.652 30.699 29.762 -1.191 0.000 1.538 36 H HN 0.518 nan 8.280 nan 0.000 0.597 37 S N -0.835 114.854 115.700 -0.018 0.000 2.661 37 S HA 0.112 4.582 4.470 -0.000 0.000 0.275 37 S C 0.083 174.860 174.600 0.296 0.000 1.075 37 S CA -0.485 57.796 58.200 0.135 0.000 1.251 37 S CB 0.722 63.966 63.200 0.073 0.000 1.167 37 S HN 0.547 nan 8.310 nan 0.000 0.648 38 E N 1.583 122.018 120.200 0.390 0.000 2.191 38 E HA 0.586 4.936 4.350 -0.000 0.000 0.278 38 E C -1.207 175.531 176.600 0.230 0.000 0.972 38 E CA -0.545 56.029 56.400 0.290 0.000 0.804 38 E CB 1.738 31.564 29.700 0.211 0.000 1.110 38 E HN 0.368 nan 8.360 nan 0.000 0.394 39 L N 2.062 123.364 121.223 0.131 0.000 2.362 39 L HA 0.450 4.790 4.340 -0.000 0.000 0.271 39 L C -0.704 176.204 176.870 0.063 0.000 1.002 39 L CA -0.876 53.974 54.840 0.016 0.000 0.818 39 L CB 1.919 43.992 42.059 0.024 0.000 1.298 39 L HN 0.499 nan 8.230 nan 0.000 0.420 40 D N 0.807 121.225 120.400 0.030 0.000 2.408 40 D HA 0.536 5.176 4.640 -0.000 0.000 0.243 40 D C -0.648 175.713 176.300 0.102 0.000 1.075 40 D CA 0.080 54.131 54.000 0.084 0.000 0.832 40 D CB 1.914 42.758 40.800 0.073 0.000 1.162 40 D HN 0.475 nan 8.370 nan 0.000 0.515 41 T N 1.422 116.037 114.554 0.102 0.000 2.669 41 T HA 0.898 5.248 4.350 -0.000 0.000 0.283 41 T C -1.753 172.852 174.700 -0.158 0.000 1.019 41 T CA -0.375 61.794 62.100 0.116 0.000 1.039 41 T CB 1.213 70.140 68.868 0.098 0.000 1.374 41 T HN 0.463 nan 8.240 nan 0.000 0.523 42 A N 0.075 122.633 122.820 -0.437 0.000 2.589 42 A HA 0.607 4.927 4.320 -0.000 0.000 0.296 42 A C 0.042 177.457 177.584 -0.282 0.000 1.062 42 A CA -0.564 51.131 52.037 -0.569 0.000 0.686 42 A CB 0.411 18.655 19.000 -1.260 0.000 1.282 42 A HN 0.867 nan 8.150 nan 0.000 0.404 43 F N 1.742 121.582 119.950 -0.182 0.000 2.115 43 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 43 F C 2.056 177.829 175.800 -0.045 0.000 1.092 43 F CA 2.837 60.799 58.000 -0.063 0.000 1.245 43 F CB 0.099 39.094 39.000 -0.008 0.000 0.995 43 F HN 0.622 nan 8.300 nan 0.000 0.481 44 M N -0.407 119.264 119.600 0.118 0.000 2.159 44 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 44 M C -0.185 176.187 176.300 0.120 0.000 1.063 44 M CA 1.066 56.468 55.300 0.170 0.000 1.110 44 M CB -0.473 32.308 32.600 0.302 0.000 1.374 44 M HN -0.028 nan 8.290 nan 0.000 0.411 45 Y N 0.821 121.142 120.300 0.034 0.000 2.569 45 Y HA 0.068 4.618 4.550 -0.000 0.000 0.332 45 Y C 1.336 177.207 175.900 -0.048 0.000 1.120 45 Y CA -0.872 57.217 58.100 -0.019 0.000 1.416 45 Y CB -0.798 37.640 38.460 -0.035 0.000 1.210 45 Y HN 0.313 nan 8.280 nan 0.000 0.528 46 C N 2.783 122.156 119.300 0.123 0.000 4.235 46 C HA -0.250 4.210 4.460 -0.000 0.000 0.301 46 C C 0.838 175.831 174.990 0.005 0.000 1.409 46 C CA 0.640 59.684 59.018 0.043 0.000 2.024 46 C CB -2.653 25.101 27.740 0.023 0.000 1.286 46 C HN 1.065 nan 8.230 nan 0.000 0.746 47 D N -1.014 119.382 120.400 -0.006 0.000 2.811 47 D HA -0.080 4.559 4.640 -0.000 0.000 0.231 47 D C 1.150 177.361 176.300 -0.148 0.000 1.157 47 D CA 2.723 56.683 54.000 -0.067 0.000 0.716 47 D CB -1.129 39.654 40.800 -0.029 0.000 1.077 47 D HN 2.088 nan 8.370 nan 0.000 0.428 48 G N -1.493 107.203 108.800 -0.172 0.000 2.195 48 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.224 48 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.224 48 G C 0.922 175.772 174.900 -0.084 0.000 0.990 48 G CA 0.580 45.562 45.100 -0.196 0.000 0.639 48 G HN 0.404 nan 8.290 nan 0.000 0.514 49 Q N 0.806 120.582 119.800 -0.040 0.000 2.172 49 Q HA 0.041 4.381 4.340 -0.000 0.000 0.200 49 Q C 2.641 178.643 176.000 0.003 0.000 0.964 49 Q CA 1.613 57.406 55.803 -0.017 0.000 0.855 49 Q CB -0.375 28.357 28.738 -0.010 0.000 0.918 49 Q HN 0.622 nan 8.270 nan 0.000 0.444 50 S N 0.897 116.615 115.700 0.029 0.000 2.356 50 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 50 S C 1.698 176.322 174.600 0.039 0.000 1.032 50 S CA 1.398 59.630 58.200 0.054 0.000 1.005 50 S CB 0.059 63.346 63.200 0.146 0.000 0.867 50 S HN 0.390 nan 8.310 nan 0.000 0.449 51 E N 0.602 120.817 120.200 0.024 0.000 2.077 51 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 51 E C 2.125 178.731 176.600 0.010 0.000 0.989 51 E CA 1.093 57.503 56.400 0.016 0.000 0.800 51 E CB -0.201 29.499 29.700 0.000 0.000 0.746 51 E HN 0.453 nan 8.360 nan 0.000 0.452 52 N N 0.896 119.594 118.700 -0.003 0.000 2.120 52 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 52 N C 1.898 177.411 175.510 0.006 0.000 1.024 52 N CA 0.875 53.923 53.050 -0.002 0.000 0.852 52 N CB -0.160 38.319 38.487 -0.012 0.000 1.003 52 N HN 0.157 nan 8.380 nan 0.000 0.424 53 I N 0.973 121.547 120.570 0.007 0.000 2.163 53 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 53 I C 2.036 178.162 176.117 0.015 0.000 1.085 53 I CA 0.930 62.236 61.300 0.010 0.000 1.347 53 I CB -0.216 37.788 38.000 0.007 0.000 1.044 53 I HN 0.087 nan 8.210 nan 0.000 0.408 54 L N 0.176 121.411 121.223 0.020 0.000 2.083 54 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 54 L C 2.607 179.494 176.870 0.028 0.000 1.083 54 L CA 1.444 56.300 54.840 0.027 0.000 0.752 54 L CB -1.073 41.006 42.059 0.033 0.000 0.899 54 L HN 0.325 nan 8.230 nan 0.000 0.433 55 G N -0.476 108.339 108.800 0.024 0.000 2.443 55 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 55 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 55 G C 1.499 176.410 174.900 0.020 0.000 1.131 55 G CA 0.640 45.754 45.100 0.023 0.000 0.775 55 G HN 0.496 nan 8.290 nan 0.000 0.547 56 G N 0.275 109.085 108.800 0.017 0.000 2.813 56 G HA2 0.100 4.060 3.960 -0.000 0.000 0.209 56 G HA3 0.100 4.060 3.960 -0.000 0.000 0.209 56 G C 1.455 176.365 174.900 0.018 0.000 1.150 56 G CA -0.156 44.953 45.100 0.015 0.000 0.785 56 G HN 0.420 nan 8.290 nan 0.000 0.535 57 L N 0.346 121.582 121.223 0.023 0.000 2.610 57 L HA 0.192 4.532 4.340 -0.000 0.000 0.232 57 L C 1.924 178.810 176.870 0.027 0.000 1.149 57 L CA 0.393 55.248 54.840 0.026 0.000 0.872 57 L CB -0.152 41.926 42.059 0.033 0.000 0.992 57 L HN 0.308 nan 8.230 nan 0.000 0.447 58 G N 0.671 109.486 108.800 0.024 0.000 2.273 58 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.280 58 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.280 58 G C 0.602 175.518 174.900 0.027 0.000 1.047 58 G CA 0.232 45.345 45.100 0.023 0.000 0.869 58 G HN 0.385 nan 8.290 nan 0.000 0.502 59 L N -0.136 121.107 121.223 0.033 0.000 2.558 59 L HA 0.350 4.690 4.340 -0.000 0.000 0.225 59 L C 2.118 179.010 176.870 0.036 0.000 1.128 59 L CA 0.468 55.332 54.840 0.040 0.000 0.868 59 L CB -0.066 42.024 42.059 0.052 0.000 1.006 59 L HN 0.924 nan 8.230 nan 0.000 0.454 60 G N 1.608 110.426 108.800 0.030 0.000 2.338 60 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.296 60 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.296 60 G C 0.121 175.040 174.900 0.032 0.000 1.040 60 G CA -0.139 44.977 45.100 0.027 0.000 1.004 60 G HN 0.244 nan 8.290 nan 0.000 0.509 61 L N -0.686 120.559 121.223 0.037 0.000 2.485 61 L HA 0.418 4.757 4.340 -0.000 0.000 0.275 61 L C 1.904 178.797 176.870 0.038 0.000 1.207 61 L CA 1.043 55.909 54.840 0.044 0.000 0.855 61 L CB 0.565 42.654 42.059 0.050 0.000 1.114 61 L HN 1.071 nan 8.230 nan 0.000 0.485 62 G N 1.802 110.628 108.800 0.042 0.000 2.189 62 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.267 62 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.267 62 G C 0.507 175.421 174.900 0.023 0.000 0.975 62 G CA 0.378 45.500 45.100 0.036 0.000 0.644 62 G HN 0.565 nan 8.290 nan 0.000 0.537 63 S N 1.556 117.269 115.700 0.023 0.000 3.548 63 S HA 0.536 5.006 4.470 -0.000 0.000 0.195 63 S C 1.145 175.755 174.600 0.017 0.000 1.432 63 S CA 0.060 58.269 58.200 0.015 0.000 1.087 63 S CB 0.436 63.644 63.200 0.014 0.000 1.337 63 S HN 1.400 nan 8.310 nan 0.000 0.505 64 G N 1.596 110.407 108.800 0.018 0.000 2.228 64 G HA2 0.090 4.050 3.960 -0.000 0.000 0.242 64 G HA3 0.090 4.050 3.960 -0.000 0.000 0.242 64 G C 0.185 175.093 174.900 0.013 0.000 0.987 64 G CA 0.130 45.241 45.100 0.018 0.000 0.893 64 G HN 0.572 nan 8.290 nan 0.000 0.418 65 D N -1.557 118.852 120.400 0.015 0.000 3.131 65 D HA -0.164 4.476 4.640 -0.000 0.000 0.209 65 D C -0.287 176.023 176.300 0.018 0.000 1.028 65 D CA 0.796 54.804 54.000 0.013 0.000 0.957 65 D CB -1.462 39.344 40.800 0.010 0.000 1.059 65 D HN 0.719 nan 8.370 nan 0.000 0.448 66 C N 0.570 119.884 119.300 0.023 0.000 2.716 66 C HA 0.579 5.039 4.460 -0.000 0.000 0.366 66 C C 1.829 176.841 174.990 0.036 0.000 1.073 66 C CA 0.457 59.492 59.018 0.030 0.000 1.260 66 C CB 0.702 28.462 27.740 0.033 0.000 1.755 66 C HN 0.400 nan 8.230 nan 0.000 0.475 67 T N 1.629 116.205 114.554 0.036 0.000 2.976 67 T HA 0.100 4.450 4.350 -0.000 0.000 0.257 67 T C 0.592 175.326 174.700 0.057 0.000 1.051 67 T CA 0.570 62.693 62.100 0.038 0.000 1.141 67 T CB -0.220 68.663 68.868 0.025 0.000 0.881 67 T HN 0.524 nan 8.240 nan 0.000 0.461 68 V N 3.004 122.959 119.914 0.069 0.000 2.530 68 V HA 0.359 4.479 4.120 -0.000 0.000 0.282 68 V C 0.024 176.178 176.094 0.101 0.000 1.048 68 V CA -0.667 61.693 62.300 0.100 0.000 0.997 68 V CB 0.882 32.768 31.823 0.106 0.000 0.987 68 V HN 0.340 nan 8.190 nan 0.000 0.477 69 K N 4.276 124.751 120.400 0.124 0.000 2.221 69 K HA 0.626 4.946 4.320 -0.000 0.000 0.258 69 K C -0.907 175.768 176.600 0.126 0.000 0.944 69 K CA -0.785 55.573 56.287 0.119 0.000 0.823 69 K CB 2.743 35.319 32.500 0.128 0.000 1.113 69 K HN 0.514 nan 8.250 nan 0.000 0.431 70 I N 1.231 121.867 120.570 0.109 0.000 2.465 70 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 70 I C -1.187 174.996 176.117 0.110 0.000 1.014 70 I CA -0.555 60.808 61.300 0.105 0.000 1.093 70 I CB 1.701 39.754 38.000 0.088 0.000 1.267 70 I HN 0.710 nan 8.210 nan 0.000 0.431 71 A N 4.837 127.732 122.820 0.126 0.000 2.342 71 A HA 0.849 5.169 4.320 -0.000 0.000 0.323 71 A C -0.361 177.305 177.584 0.137 0.000 1.125 71 A CA -0.381 51.738 52.037 0.137 0.000 0.785 71 A CB 1.364 20.503 19.000 0.231 0.000 1.221 71 A HN 0.698 nan 8.150 nan 0.000 0.463 72 T N 0.643 115.284 114.554 0.145 0.000 2.742 72 T HA 0.720 5.070 4.350 -0.000 0.000 0.282 72 T C -1.337 173.420 174.700 0.094 0.000 1.025 72 T CA -0.592 61.575 62.100 0.111 0.000 1.020 72 T CB 1.027 69.972 68.868 0.127 0.000 1.317 72 T HN 0.671 nan 8.240 nan 0.000 0.538 73 K N 0.452 120.846 120.400 -0.010 0.000 2.523 73 K HA 0.720 5.040 4.320 -0.000 0.000 0.257 73 K C -1.490 175.059 176.600 -0.085 0.000 0.932 73 K CA -1.005 55.161 56.287 -0.202 0.000 0.812 73 K CB 2.210 34.471 32.500 -0.399 0.000 1.326 73 K HN 0.630 nan 8.250 nan 0.000 0.433 74 A N 2.013 124.684 122.820 -0.247 0.000 2.324 74 A HA 0.597 4.916 4.320 -0.000 0.000 0.330 74 A C -0.693 176.726 177.584 -0.274 0.000 1.165 74 A CA -0.685 51.246 52.037 -0.177 0.000 0.813 74 A CB 0.332 19.304 19.000 -0.046 0.000 1.197 74 A HN 0.911 nan 8.150 nan 0.000 0.484 75 N N 1.230 119.712 118.700 -0.364 0.000 2.312 75 N HA 0.687 5.427 4.740 -0.000 0.000 0.296 75 N C -2.603 172.546 175.510 -0.601 0.000 1.193 75 N CA -1.727 50.920 53.050 -0.673 0.000 0.773 75 N CB 2.165 39.977 38.487 -1.125 0.000 1.435 75 N HN 0.155 nan 8.380 nan 0.000 0.484 76 P HA 0.113 nan 4.420 nan 0.000 0.255 76 P C -0.503 176.645 177.300 -0.253 0.000 1.248 76 P CA 0.121 62.968 63.100 -0.420 0.000 0.807 76 P CB 0.132 31.620 31.700 -0.353 0.000 1.150 77 W N 1.483 122.768 121.300 -0.026 0.000 2.093 77 W HA 0.128 4.788 4.660 -0.000 0.000 0.352 77 W C 1.124 177.651 176.519 0.014 0.000 1.294 77 W CA -0.203 57.141 57.345 -0.002 0.000 1.290 77 W CB -0.671 28.806 29.460 0.027 0.000 1.149 77 W HN 0.151 nan 8.180 nan 0.000 0.606 78 E N -0.307 120.071 120.200 0.297 0.000 2.360 78 E HA -0.223 4.127 4.350 -0.000 0.000 0.238 78 E C 0.976 177.644 176.600 0.113 0.000 1.186 78 E CA 0.631 57.131 56.400 0.167 0.000 0.719 78 E CB -1.505 28.302 29.700 0.178 0.000 1.236 78 E HN 0.926 nan 8.360 nan 0.000 0.386 79 G N -0.268 108.588 108.800 0.093 0.000 2.179 79 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.260 79 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.260 79 G C 0.843 175.757 174.900 0.023 0.000 0.977 79 G CA 0.777 45.907 45.100 0.050 0.000 0.641 79 G HN 0.370 nan 8.290 nan 0.000 0.533 80 K N 0.658 121.066 120.400 0.014 0.000 2.103 80 K HA 0.259 4.579 4.320 -0.000 0.000 0.204 80 K C 1.602 178.160 176.600 -0.071 0.000 1.052 80 K CA 1.071 57.336 56.287 -0.038 0.000 0.945 80 K CB -0.190 32.260 32.500 -0.084 0.000 0.722 80 K HN 1.644 nan 8.250 nan 0.000 0.443 81 S N -0.532 115.117 115.700 -0.085 0.000 3.799 81 S HA -0.214 4.256 4.470 -0.000 0.000 0.726 81 S C 0.079 174.598 174.600 -0.135 0.000 1.480 81 S CA 0.080 58.221 58.200 -0.099 0.000 1.488 81 S CB -0.910 62.255 63.200 -0.059 0.000 0.408 81 S HN 0.232 nan 8.310 nan 0.000 0.868 82 L N 0.724 121.871 121.223 -0.127 0.000 2.928 82 L HA 0.278 4.618 4.340 -0.000 0.000 0.246 82 L C 1.033 177.856 176.870 -0.079 0.000 1.239 82 L CA -0.564 54.205 54.840 -0.118 0.000 1.035 82 L CB -0.174 41.811 42.059 -0.124 0.000 1.360 82 L HN 0.463 nan 8.230 nan 0.000 0.529 83 K N 0.860 121.219 120.400 -0.068 0.000 2.440 83 K HA 0.028 4.348 4.320 -0.000 0.000 0.270 83 K C -1.417 175.150 176.600 -0.055 0.000 0.980 83 K CA -1.142 55.113 56.287 -0.052 0.000 0.953 83 K CB 0.543 33.019 32.500 -0.041 0.000 0.925 83 K HN -0.196 nan 8.250 nan 0.000 0.497 84 P HA -0.212 nan 4.420 nan 0.000 0.215 84 P C 0.489 177.760 177.300 -0.049 0.000 1.163 84 P CA 1.498 64.567 63.100 -0.051 0.000 0.894 84 P CB 0.200 31.870 31.700 -0.050 0.000 0.791 85 D N -1.425 118.949 120.400 -0.045 0.000 2.123 85 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 85 D C 2.137 178.402 176.300 -0.059 0.000 0.992 85 D CA 1.401 55.374 54.000 -0.044 0.000 0.833 85 D CB -0.917 39.863 40.800 -0.034 0.000 0.954 85 D HN 0.107 nan 8.370 nan 0.000 0.455 86 S N -0.397 115.261 115.700 -0.070 0.000 2.355 86 S HA -0.065 4.405 4.470 -0.000 0.000 0.222 86 S C 2.120 176.641 174.600 -0.131 0.000 1.031 86 S CA 0.489 58.626 58.200 -0.105 0.000 0.993 86 S CB -0.253 62.880 63.200 -0.111 0.000 0.859 86 S HN 0.174 nan 8.310 nan 0.000 0.453 87 I N 1.472 121.990 120.570 -0.087 0.000 2.163 87 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 87 I C 2.851 178.934 176.117 -0.056 0.000 1.085 87 I CA 1.670 62.952 61.300 -0.030 0.000 1.347 87 I CB -0.429 37.593 38.000 0.037 0.000 1.044 87 I HN 0.377 nan 8.210 nan 0.000 0.408 88 R N 0.631 121.089 120.500 -0.070 0.000 2.080 88 R HA -0.220 4.120 4.340 -0.000 0.000 0.236 88 R C 2.524 178.774 176.300 -0.083 0.000 1.137 88 R CA 2.178 58.227 56.100 -0.085 0.000 0.943 88 R CB -0.408 29.852 30.300 -0.066 0.000 0.846 88 R HN 0.226 nan 8.270 nan 0.000 0.431 89 S N 0.033 115.686 115.700 -0.077 0.000 2.359 89 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 89 S C 1.979 176.541 174.600 -0.064 0.000 1.035 89 S CA 1.677 59.843 58.200 -0.056 0.000 1.018 89 S CB -0.184 62.984 63.200 -0.054 0.000 0.876 89 S HN 0.520 nan 8.310 nan 0.000 0.448 90 Q N -0.209 119.468 119.800 -0.205 0.000 2.050 90 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 90 Q C 2.264 178.256 176.000 -0.013 0.000 0.980 90 Q CA 1.639 57.220 55.803 -0.370 0.000 0.840 90 Q CB -0.373 27.947 28.738 -0.697 0.000 0.898 90 Q HN 0.503 nan 8.270 nan 0.000 0.424 91 L N 1.310 122.500 121.223 -0.055 0.000 2.017 91 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 91 L C 1.832 178.681 176.870 -0.035 0.000 1.073 91 L CA 1.856 56.638 54.840 -0.097 0.000 0.745 91 L CB -0.414 41.386 42.059 -0.431 0.000 0.894 91 L HN 0.156 nan 8.230 nan 0.000 0.432 92 E N -1.239 118.940 120.200 -0.035 0.000 2.110 92 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 92 E C 1.909 178.536 176.600 0.045 0.000 0.988 92 E CA 1.686 58.081 56.400 -0.008 0.000 0.804 92 E CB -0.165 29.523 29.700 -0.019 0.000 0.745 92 E HN 0.553 nan 8.360 nan 0.000 0.458 93 T N 0.474 115.091 114.554 0.105 0.000 2.708 93 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 93 T C 2.142 176.928 174.700 0.143 0.000 1.037 93 T CA 1.296 63.492 62.100 0.161 0.000 1.146 93 T CB -0.184 68.888 68.868 0.339 0.000 0.865 93 T HN 0.045 nan 8.240 nan 0.000 0.435 94 S N 1.472 117.287 115.700 0.191 0.000 2.359 94 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 94 S C 2.056 176.702 174.600 0.078 0.000 1.035 94 S CA 0.992 59.281 58.200 0.148 0.000 1.018 94 S CB -0.546 62.766 63.200 0.187 0.000 0.876 94 S HN 0.360 nan 8.310 nan 0.000 0.448 95 L N 1.127 122.383 121.223 0.056 0.000 2.083 95 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 95 L C 2.628 179.515 176.870 0.028 0.000 1.083 95 L CA 1.211 56.070 54.840 0.032 0.000 0.752 95 L CB -0.442 41.623 42.059 0.009 0.000 0.899 95 L HN 0.255 nan 8.230 nan 0.000 0.433 96 K N 0.415 120.833 120.400 0.030 0.000 2.026 96 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 96 K C 2.324 178.937 176.600 0.021 0.000 1.048 96 K CA 1.478 57.779 56.287 0.023 0.000 0.929 96 K CB 0.045 32.560 32.500 0.026 0.000 0.713 96 K HN 0.236 nan 8.250 nan 0.000 0.439 97 R N 0.320 120.834 120.500 0.023 0.000 2.092 97 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 97 R C 2.238 178.548 176.300 0.018 0.000 1.119 97 R CA 0.906 57.013 56.100 0.012 0.000 0.970 97 R CB -0.169 30.131 30.300 -0.001 0.000 0.864 97 R HN 0.159 nan 8.270 nan 0.000 0.440 98 L N 1.114 122.354 121.223 0.028 0.000 2.465 98 L HA -0.050 4.290 4.340 -0.000 0.000 0.224 98 L C 0.160 177.046 176.870 0.027 0.000 1.145 98 L CA 0.428 55.287 54.840 0.031 0.000 0.834 98 L CB -0.301 41.783 42.059 0.043 0.000 0.944 98 L HN 0.287 nan 8.230 nan 0.000 0.451 99 Q N -0.390 119.423 119.800 0.022 0.000 2.460 99 Q HA -0.229 4.111 4.340 -0.000 0.000 0.311 99 Q C -0.310 175.701 176.000 0.018 0.000 1.396 99 Q CA 0.706 56.519 55.803 0.017 0.000 0.838 99 Q CB -2.449 26.299 28.738 0.016 0.000 1.140 99 Q HN 0.646 nan 8.270 nan 0.000 0.415 100 C N -2.901 116.411 119.300 0.019 0.000 3.086 100 C HA 0.695 5.155 4.460 -0.000 0.000 0.311 100 C C -1.761 173.236 174.990 0.011 0.000 1.260 100 C CA -1.310 57.719 59.018 0.018 0.000 1.426 100 C CB 2.085 29.842 27.740 0.029 0.000 1.826 100 C HN 0.211 nan 8.230 nan 0.000 0.474 101 P HA 0.121 nan 4.420 nan 0.000 0.235 101 P C -0.142 177.150 177.300 -0.013 0.000 1.177 101 P CA 0.825 63.919 63.100 -0.009 0.000 0.785 101 P CB 0.189 31.880 31.700 -0.014 0.000 0.885 102 R N -1.066 119.438 120.500 0.006 0.000 2.664 102 R HA 0.513 4.853 4.340 -0.000 0.000 0.266 102 R C -1.074 175.258 176.300 0.054 0.000 1.046 102 R CA -1.023 55.089 56.100 0.019 0.000 0.885 102 R CB 0.407 30.707 30.300 0.002 0.000 1.254 102 R HN -0.187 nan 8.270 nan 0.000 0.465 103 V N -0.765 119.204 119.914 0.091 0.000 2.713 103 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 103 V C -0.004 176.174 176.094 0.139 0.000 1.052 103 V CA -0.510 61.856 62.300 0.111 0.000 0.967 103 V CB 1.863 33.759 31.823 0.121 0.000 1.019 103 V HN 0.880 nan 8.190 nan 0.000 0.459 104 D N 1.072 121.539 120.400 0.111 0.000 2.194 104 D HA 0.090 4.730 4.640 -0.000 0.000 0.204 104 D C 0.104 176.459 176.300 0.091 0.000 0.964 104 D CA 1.305 55.369 54.000 0.106 0.000 0.846 104 D CB 0.594 41.448 40.800 0.091 0.000 0.962 104 D HN 0.388 nan 8.370 nan 0.000 0.490 105 L N 0.201 121.448 121.223 0.041 0.000 2.476 105 L HA 0.374 4.714 4.340 -0.000 0.000 0.269 105 L C -1.939 174.836 176.870 -0.159 0.000 0.965 105 L CA -0.880 53.883 54.840 -0.129 0.000 0.845 105 L CB 2.104 44.025 42.059 -0.229 0.000 1.259 105 L HN -0.258 nan 8.230 nan 0.000 0.403 106 F N 5.264 124.882 119.950 -0.552 0.000 2.460 106 F HA 0.616 5.143 4.527 -0.000 0.000 0.341 106 F C -1.498 173.933 175.800 -0.616 0.000 1.130 106 F CA -0.607 57.040 58.000 -0.588 0.000 0.962 106 F CB 0.977 39.400 39.000 -0.962 0.000 1.171 106 F HN 0.417 nan 8.300 nan 0.000 0.436 107 Y N 5.349 125.083 120.300 -0.945 0.000 2.387 107 Y HA 0.493 5.043 4.550 -0.000 0.000 0.330 107 Y C -0.150 175.146 175.900 -1.005 0.000 1.133 107 Y CA -0.918 56.679 58.100 -0.838 0.000 1.152 107 Y CB 1.391 39.516 38.460 -0.559 0.000 1.215 107 Y HN 0.370 nan 8.280 nan 0.000 0.466 108 L N 3.450 124.383 121.223 -0.484 0.000 2.385 108 L HA 0.112 4.452 4.340 -0.000 0.000 0.281 108 L C 1.259 178.058 176.870 -0.118 0.000 1.106 108 L CA 0.130 54.793 54.840 -0.296 0.000 0.856 108 L CB 0.281 42.230 42.059 -0.183 0.000 1.186 108 L HN 0.876 nan 8.230 nan 0.000 0.453 109 H N 3.275 122.171 119.070 -0.291 0.000 2.395 109 H HA 0.168 4.724 4.556 -0.000 0.000 0.299 109 H C 0.503 175.720 175.328 -0.186 0.000 1.070 109 H CA 0.693 56.566 56.048 -0.293 0.000 1.356 109 H CB 0.506 30.036 29.762 -0.387 0.000 1.401 109 H HN 0.739 nan 8.280 nan 0.000 0.524 110 A N -0.251 122.529 122.820 -0.067 0.000 2.599 110 A HA 0.379 4.699 4.320 -0.000 0.000 0.294 110 A C -2.810 174.559 177.584 -0.359 0.000 1.055 110 A CA -1.351 50.612 52.037 -0.124 0.000 0.683 110 A CB 0.852 19.864 19.000 0.021 0.000 1.278 110 A HN -0.002 nan 8.150 nan 0.000 0.412 111 P HA 0.236 nan 4.420 nan 0.000 0.267 111 P C -1.020 175.918 177.300 -0.603 0.000 1.200 111 P CA 0.407 62.940 63.100 -0.946 0.000 0.772 111 P CB 0.505 31.430 31.700 -1.291 0.000 0.855 112 D N 1.253 121.381 120.400 -0.453 0.000 2.454 112 D HA 0.070 4.710 4.640 -0.000 0.000 0.225 112 D C 0.661 176.803 176.300 -0.264 0.000 1.081 112 D CA -0.212 53.610 54.000 -0.296 0.000 0.864 112 D CB 0.018 40.714 40.800 -0.174 0.000 1.040 112 D HN 0.358 nan 8.370 nan 0.000 0.517 113 H N 1.552 120.601 119.070 -0.035 0.000 2.555 113 H HA 0.052 4.607 4.556 -0.000 0.000 0.269 113 H C 1.013 176.349 175.328 0.014 0.000 0.988 113 H CA 0.356 56.402 56.048 -0.004 0.000 1.178 113 H CB 0.505 30.272 29.762 0.009 0.000 1.373 113 H HN 0.251 nan 8.280 nan 0.000 0.588 114 S N -0.123 115.625 115.700 0.080 0.000 2.535 114 S HA 0.043 4.513 4.470 -0.000 0.000 0.214 114 S C 0.675 175.294 174.600 0.031 0.000 0.980 114 S CA 0.118 58.352 58.200 0.056 0.000 0.907 114 S CB 0.526 63.750 63.200 0.040 0.000 0.790 114 S HN 0.191 nan 8.310 nan 0.000 0.510 115 T N 4.003 118.565 114.554 0.012 0.000 2.815 115 T HA 0.378 4.728 4.350 -0.000 0.000 0.289 115 T C -2.856 171.856 174.700 0.020 0.000 1.000 115 T CA -1.456 60.647 62.100 0.005 0.000 0.958 115 T CB 1.580 70.434 68.868 -0.024 0.000 0.944 115 T HN -0.120 nan 8.240 nan 0.000 0.442 116 P HA 0.013 nan 4.420 nan 0.000 0.261 116 P C 1.069 178.396 177.300 0.045 0.000 1.173 116 P CA 0.015 63.148 63.100 0.055 0.000 0.760 116 P CB 0.596 32.331 31.700 0.058 0.000 0.783 117 V N 3.550 123.504 119.914 0.066 0.000 2.490 117 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 117 V C 1.615 177.735 176.094 0.044 0.000 1.061 117 V CA 2.047 64.381 62.300 0.056 0.000 1.064 117 V CB -0.792 31.084 31.823 0.088 0.000 0.670 117 V HN 0.553 nan 8.190 nan 0.000 0.461 118 E N 0.140 120.398 120.200 0.098 0.000 2.085 118 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 118 E C 2.036 178.613 176.600 -0.038 0.000 0.994 118 E CA 1.821 58.313 56.400 0.153 0.000 0.801 118 E CB -0.293 29.555 29.700 0.247 0.000 0.743 118 E HN 0.717 nan 8.360 nan 0.000 0.453 119 E N 0.188 120.373 120.200 -0.024 0.000 2.051 119 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 119 E C 2.084 178.603 176.600 -0.135 0.000 0.991 119 E CA 1.608 57.967 56.400 -0.068 0.000 0.799 119 E CB -0.211 29.474 29.700 -0.025 0.000 0.748 119 E HN 0.225 nan 8.360 nan 0.000 0.449 120 T N 1.756 116.246 114.554 -0.106 0.000 2.708 120 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 120 T C 2.008 176.596 174.700 -0.186 0.000 1.037 120 T CA 1.006 63.039 62.100 -0.111 0.000 1.146 120 T CB -0.247 68.580 68.868 -0.069 0.000 0.865 120 T HN 0.065 nan 8.240 nan 0.000 0.435 121 L N 0.365 121.429 121.223 -0.265 0.000 2.093 121 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 121 L C 2.973 179.347 176.870 -0.828 0.000 1.085 121 L CA 0.595 55.205 54.840 -0.383 0.000 0.755 121 L CB -0.716 41.220 42.059 -0.205 0.000 0.904 121 L HN 0.404 nan 8.230 nan 0.000 0.435 122 C N 0.275 118.862 119.300 -1.189 0.000 2.413 122 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 122 C C 3.166 177.872 174.990 -0.472 0.000 1.236 122 C CA 0.934 59.243 59.018 -1.181 0.000 1.735 122 C CB -0.731 26.594 27.740 -0.692 0.000 2.031 122 C HN 0.585 nan 8.230 nan 0.000 0.474 123 A N -0.802 121.846 122.820 -0.287 0.000 1.883 123 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 123 A C 2.275 179.826 177.584 -0.055 0.000 1.186 123 A CA 2.272 54.230 52.037 -0.131 0.000 0.624 123 A CB -1.404 17.544 19.000 -0.088 0.000 0.822 123 A HN 0.751 nan 8.150 nan 0.000 0.444 124 C N -1.819 117.470 119.300 -0.018 0.000 2.413 124 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 124 C C 2.620 177.737 174.990 0.212 0.000 1.265 124 C CA 1.313 60.452 59.018 0.202 0.000 1.752 124 C CB -1.554 26.304 27.740 0.195 0.000 1.998 124 C HN 0.826 nan 8.230 nan 0.000 0.489 125 H N 0.822 119.849 119.070 -0.071 0.000 2.321 125 H HA -0.132 4.424 4.556 -0.000 0.000 0.300 125 H C 2.262 177.569 175.328 -0.036 0.000 1.087 125 H CA 1.969 57.999 56.048 -0.030 0.000 1.319 125 H CB -0.293 29.405 29.762 -0.107 0.000 1.379 125 H HN 0.525 nan 8.280 nan 0.000 0.501 126 Q N -0.164 119.588 119.800 -0.080 0.000 2.077 126 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 126 Q C 2.531 178.416 176.000 -0.192 0.000 0.989 126 Q CA 1.915 57.639 55.803 -0.131 0.000 0.853 126 Q CB -0.155 28.538 28.738 -0.075 0.000 0.907 126 Q HN 0.486 nan 8.270 nan 0.000 0.418 127 L N -0.598 120.535 121.223 -0.149 0.000 2.083 127 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 127 L C 2.485 179.089 176.870 -0.443 0.000 1.083 127 L CA 1.331 56.051 54.840 -0.199 0.000 0.752 127 L CB -0.546 41.475 42.059 -0.062 0.000 0.899 127 L HN 0.325 nan 8.230 nan 0.000 0.433 128 H N -0.117 118.490 119.070 -0.772 0.000 2.353 128 H HA -0.169 4.387 4.556 -0.000 0.000 0.300 128 H C 2.309 177.292 175.328 -0.575 0.000 1.090 128 H CA 1.529 56.956 56.048 -1.035 0.000 1.327 128 H CB 0.130 29.306 29.762 -0.976 0.000 1.383 128 H HN 0.131 nan 8.280 nan 0.000 0.508 129 Q N 0.730 120.171 119.800 -0.600 0.000 2.181 129 Q HA -0.139 4.201 4.340 -0.000 0.000 0.205 129 Q C 1.928 177.706 176.000 -0.370 0.000 0.980 129 Q CA 1.675 57.185 55.803 -0.487 0.000 0.862 129 Q CB -0.182 28.334 28.738 -0.369 0.000 0.905 129 Q HN 0.729 nan 8.270 nan 0.000 0.429 130 E N -0.996 119.009 120.200 -0.325 0.000 2.482 130 E HA 0.082 4.432 4.350 -0.000 0.000 0.196 130 E C 0.667 177.116 176.600 -0.251 0.000 1.047 130 E CA 0.391 56.647 56.400 -0.240 0.000 0.869 130 E CB 0.084 29.672 29.700 -0.188 0.000 0.836 130 E HN 0.487 nan 8.360 nan 0.000 0.520 131 G N 1.808 110.395 108.800 -0.354 0.000 2.132 131 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.234 131 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.234 131 G C 0.756 175.518 174.900 -0.229 0.000 0.989 131 G CA 0.440 45.357 45.100 -0.305 0.000 0.676 131 G HN 0.227 nan 8.290 nan 0.000 0.522 132 K N -0.905 119.342 120.400 -0.256 0.000 2.365 132 K HA 0.324 4.644 4.320 -0.000 0.000 0.197 132 K C 0.733 177.329 176.600 -0.006 0.000 1.042 132 K CA 1.171 57.376 56.287 -0.136 0.000 0.987 132 K CB 0.188 32.607 32.500 -0.134 0.000 0.779 132 K HN 0.849 nan 8.250 nan 0.000 0.484 133 F N -4.358 115.548 119.950 -0.073 0.000 2.654 133 F HA 0.286 4.813 4.527 -0.000 0.000 0.308 133 F C 0.360 176.236 175.800 0.127 0.000 1.108 133 F CA -1.282 56.719 58.000 0.001 0.000 0.957 133 F CB 0.807 39.798 39.000 -0.016 0.000 1.309 133 F HN -0.418 nan 8.300 nan 0.000 0.446 134 V N 0.206 120.346 119.914 0.376 0.000 2.341 134 V HA 0.118 4.238 4.120 -0.000 0.000 0.240 134 V C 0.425 176.718 176.094 0.332 0.000 1.035 134 V CA 1.046 63.518 62.300 0.287 0.000 1.033 134 V CB -0.270 31.651 31.823 0.163 0.000 0.678 134 V HN 0.780 nan 8.190 nan 0.000 0.464 135 E N 0.058 120.439 120.200 0.301 0.000 2.195 135 E HA 0.461 4.811 4.350 -0.000 0.000 0.271 135 E C -1.377 175.240 176.600 0.028 0.000 0.923 135 E CA -0.788 55.690 56.400 0.130 0.000 0.790 135 E CB 2.345 32.030 29.700 -0.025 0.000 1.155 135 E HN 0.095 nan 8.360 nan 0.000 0.402 136 L N 2.046 123.242 121.223 -0.046 0.000 2.292 136 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 136 L C -0.098 176.544 176.870 -0.380 0.000 1.065 136 L CA 0.296 54.965 54.840 -0.285 0.000 0.806 136 L CB 1.105 43.103 42.059 -0.103 0.000 1.175 136 L HN 0.574 nan 8.230 nan 0.000 0.431 137 G N 5.055 113.508 108.800 -0.579 0.000 2.569 137 G HA2 0.670 4.630 3.960 -0.000 0.000 0.300 137 G HA3 0.670 4.630 3.960 -0.000 0.000 0.300 137 G C -1.685 173.059 174.900 -0.261 0.000 1.269 137 G CA -0.703 44.068 45.100 -0.549 0.000 0.959 137 G HN 0.608 nan 8.290 nan 0.000 0.478 138 L N 0.305 121.459 121.223 -0.116 0.000 2.354 138 L HA 0.749 5.089 4.340 -0.000 0.000 0.269 138 L C -0.158 176.500 176.870 -0.353 0.000 1.005 138 L CA -0.913 53.797 54.840 -0.217 0.000 0.819 138 L CB 2.406 44.307 42.059 -0.264 0.000 1.311 138 L HN 0.559 nan 8.230 nan 0.000 0.423 139 S N 1.631 117.178 115.700 -0.254 0.000 2.548 139 S HA 0.431 4.901 4.470 -0.000 0.000 0.276 139 S C -0.198 174.432 174.600 0.050 0.000 1.129 139 S CA -0.480 57.496 58.200 -0.373 0.000 0.931 139 S CB 0.883 63.853 63.200 -0.383 0.000 1.068 139 S HN 0.794 nan 8.310 nan 0.000 0.480 140 N N 1.109 119.904 118.700 0.157 0.000 2.850 140 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 140 N C -1.292 174.418 175.510 0.333 0.000 1.060 140 N CA 0.981 54.248 53.050 0.362 0.000 0.825 140 N CB -1.544 37.100 38.487 0.262 0.000 1.132 140 N HN 0.590 nan 8.380 nan 0.000 0.564 141 Y N 0.779 121.289 120.300 0.350 0.000 2.320 141 Y HA 0.585 5.135 4.550 -0.000 0.000 0.324 141 Y C 1.083 177.182 175.900 0.332 0.000 1.190 141 Y CA -0.334 57.903 58.100 0.229 0.000 1.215 141 Y CB 0.902 39.439 38.460 0.128 0.000 1.221 141 Y HN 0.143 nan 8.280 nan 0.000 0.486 142 A N 0.981 123.836 122.820 0.058 0.000 2.351 142 A HA 0.288 4.608 4.320 -0.000 0.000 0.257 142 A C 1.320 178.865 177.584 -0.066 0.000 1.087 142 A CA 0.129 52.063 52.037 -0.172 0.000 0.798 142 A CB -0.049 18.407 19.000 -0.908 0.000 1.033 142 A HN 0.964 nan 8.150 nan 0.000 0.488 143 S N 1.395 117.183 115.700 0.146 0.000 2.380 143 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 143 S C 1.670 176.329 174.600 0.098 0.000 1.043 143 S CA 1.836 60.102 58.200 0.110 0.000 1.038 143 S CB -0.812 62.485 63.200 0.162 0.000 0.872 143 S HN 1.045 nan 8.310 nan 0.000 0.456 144 W N 1.982 123.317 121.300 0.058 0.000 2.425 144 W HA 0.116 4.776 4.660 -0.000 0.000 0.277 144 W C 1.287 177.841 176.519 0.058 0.000 1.231 144 W CA 0.829 58.199 57.345 0.042 0.000 1.248 144 W CB -0.634 28.826 29.460 -0.001 0.000 1.117 144 W HN 0.398 nan 8.180 nan 0.000 0.568 145 E N 1.186 121.079 120.200 -0.510 0.000 2.112 145 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 145 E C 2.442 178.982 176.600 -0.100 0.000 0.979 145 E CA 1.185 57.369 56.400 -0.359 0.000 0.814 145 E CB -0.179 29.271 29.700 -0.418 0.000 0.762 145 E HN 0.055 nan 8.360 nan 0.000 0.460 146 V N 1.733 121.608 119.914 -0.066 0.000 2.287 146 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 146 V C 2.408 178.370 176.094 -0.220 0.000 1.053 146 V CA 1.979 64.224 62.300 -0.092 0.000 1.027 146 V CB -0.796 31.023 31.823 -0.006 0.000 0.646 146 V HN 0.311 nan 8.190 nan 0.000 0.447 147 A N -0.280 122.455 122.820 -0.143 0.000 1.902 147 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 147 A C 2.313 179.784 177.584 -0.188 0.000 1.181 147 A CA 2.032 53.920 52.037 -0.248 0.000 0.623 147 A CB -0.541 18.554 19.000 0.159 0.000 0.818 147 A HN 0.665 nan 8.150 nan 0.000 0.443 148 E N -0.183 120.006 120.200 -0.019 0.000 2.077 148 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 148 E C 1.876 178.455 176.600 -0.034 0.000 0.989 148 E CA 1.315 57.733 56.400 0.031 0.000 0.800 148 E CB -0.228 29.547 29.700 0.126 0.000 0.746 148 E HN 0.665 nan 8.360 nan 0.000 0.452 149 I N 0.517 121.034 120.570 -0.088 0.000 2.163 149 I HA -0.329 3.841 4.170 -0.000 0.000 0.240 149 I C 2.608 178.655 176.117 -0.116 0.000 1.081 149 I CA 0.867 62.116 61.300 -0.085 0.000 1.353 149 I CB -0.269 37.638 38.000 -0.155 0.000 1.054 149 I HN 0.349 nan 8.210 nan 0.000 0.407 150 C N 0.301 119.433 119.300 -0.280 0.000 2.413 150 C HA -0.166 4.293 4.460 -0.000 0.000 0.276 150 C C 2.998 177.885 174.990 -0.172 0.000 1.248 150 C CA 1.555 60.388 59.018 -0.309 0.000 1.742 150 C CB -1.222 26.045 27.740 -0.788 0.000 2.017 150 C HN 0.527 nan 8.230 nan 0.000 0.481 151 T N 1.270 115.718 114.554 -0.175 0.000 2.788 151 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 151 T C 1.728 176.411 174.700 -0.028 0.000 1.044 151 T CA 1.144 63.237 62.100 -0.011 0.000 1.139 151 T CB -0.256 68.641 68.868 0.049 0.000 0.867 151 T HN 0.468 nan 8.240 nan 0.000 0.454 152 L N 0.297 121.503 121.223 -0.029 0.000 2.056 152 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 152 L C 2.865 179.655 176.870 -0.134 0.000 1.078 152 L CA 0.915 55.727 54.840 -0.045 0.000 0.749 152 L CB -0.521 41.583 42.059 0.075 0.000 0.901 152 L HN 0.378 nan 8.230 nan 0.000 0.433 153 C N -0.257 119.045 119.300 0.004 0.000 2.432 153 C HA -0.188 4.272 4.460 -0.000 0.000 0.277 153 C C 2.778 177.683 174.990 -0.142 0.000 1.249 153 C CA 0.729 59.762 59.018 0.026 0.000 1.725 153 C CB -0.663 27.160 27.740 0.138 0.000 2.028 153 C HN 0.417 nan 8.230 nan 0.000 0.477 154 K N 1.450 121.802 120.400 -0.081 0.000 2.020 154 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 154 K C 2.258 178.771 176.600 -0.144 0.000 1.050 154 K CA 2.232 58.476 56.287 -0.072 0.000 0.929 154 K CB -0.268 32.230 32.500 -0.003 0.000 0.714 154 K HN 0.656 nan 8.250 nan 0.000 0.443 155 S N 0.348 115.944 115.700 -0.174 0.000 2.447 155 S HA -0.045 4.425 4.470 -0.000 0.000 0.233 155 S C 1.284 175.674 174.600 -0.351 0.000 1.006 155 S CA 0.914 58.989 58.200 -0.207 0.000 0.957 155 S CB -0.095 63.008 63.200 -0.162 0.000 0.773 155 S HN 0.238 nan 8.310 nan 0.000 0.507 156 N N 1.061 119.397 118.700 -0.607 0.000 2.236 156 N HA 0.189 4.929 4.740 -0.000 0.000 0.196 156 N C 0.961 175.928 175.510 -0.906 0.000 1.114 156 N CA 0.603 53.065 53.050 -0.979 0.000 0.859 156 N CB 0.600 37.844 38.487 -2.071 0.000 0.982 156 N HN 0.631 nan 8.380 nan 0.000 0.493 157 G N 1.099 109.580 108.800 -0.531 0.000 2.273 157 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.280 157 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.280 157 G C -0.440 174.239 174.900 -0.369 0.000 1.047 157 G CA -0.068 44.836 45.100 -0.326 0.000 0.869 157 G HN 0.241 nan 8.290 nan 0.000 0.502 158 W N -0.613 120.482 121.300 -0.341 0.000 2.375 158 W HA 0.644 5.304 4.660 -0.000 0.000 0.336 158 W C 0.973 177.444 176.519 -0.081 0.000 1.160 158 W CA -2.644 54.451 57.345 -0.416 0.000 1.266 158 W CB 0.356 29.698 29.460 -0.196 0.000 1.195 158 W HN 0.196 nan 8.180 nan 0.000 0.599 159 I N 3.984 124.804 120.570 0.417 0.000 2.741 159 I HA -0.120 4.050 4.170 -0.000 0.000 0.288 159 I C 0.253 176.451 176.117 0.136 0.000 1.192 159 I CA 0.008 61.430 61.300 0.204 0.000 1.426 159 I CB 0.302 38.322 38.000 0.034 0.000 1.367 159 I HN 0.035 nan 8.210 nan 0.000 0.563 160 L N 9.527 130.790 121.223 0.067 0.000 2.417 160 L HA 0.338 4.678 4.340 -0.000 0.000 0.268 160 L C -1.963 174.902 176.870 -0.007 0.000 1.158 160 L CA -1.417 53.442 54.840 0.032 0.000 0.819 160 L CB 0.430 42.504 42.059 0.026 0.000 1.112 160 L HN 0.499 nan 8.230 nan 0.000 0.458 161 P HA 0.123 nan 4.420 nan 0.000 0.275 161 P C -0.001 177.264 177.300 -0.058 0.000 1.227 161 P CA -0.140 62.908 63.100 -0.088 0.000 0.781 161 P CB 0.821 32.446 31.700 -0.126 0.000 0.906 162 T N -1.406 113.097 114.554 -0.086 0.000 3.004 162 T HA 0.266 4.616 4.350 -0.000 0.000 0.266 162 T C 0.451 175.102 174.700 -0.082 0.000 0.986 162 T CA -0.107 61.960 62.100 -0.054 0.000 0.902 162 T CB 0.088 68.928 68.868 -0.048 0.000 1.118 162 T HN 0.191 nan 8.240 nan 0.000 0.522 163 V N 1.259 121.078 119.914 -0.157 0.000 2.789 163 V HA 0.606 4.726 4.120 -0.000 0.000 0.311 163 V C -1.725 174.327 176.094 -0.069 0.000 1.073 163 V CA -1.353 60.816 62.300 -0.219 0.000 0.921 163 V CB 2.268 33.772 31.823 -0.531 0.000 1.009 163 V HN 0.391 nan 8.190 nan 0.000 0.426 164 Y N 2.836 123.078 120.300 -0.095 0.000 2.350 164 Y HA 0.551 5.101 4.550 -0.000 0.000 0.338 164 Y C -0.133 175.663 175.900 -0.174 0.000 0.961 164 Y CA -0.386 57.700 58.100 -0.022 0.000 1.100 164 Y CB 1.896 40.403 38.460 0.078 0.000 1.179 164 Y HN 0.695 nan 8.280 nan 0.000 0.454 165 Q N 4.566 124.089 119.800 -0.462 0.000 2.347 165 Q HA 0.642 4.982 4.340 -0.000 0.000 0.262 165 Q C -0.983 174.821 176.000 -0.327 0.000 0.980 165 Q CA -0.651 54.917 55.803 -0.392 0.000 0.867 165 Q CB 1.069 29.515 28.738 -0.486 0.000 1.242 165 Q HN 0.988 nan 8.270 nan 0.000 0.453 166 G N 3.079 111.635 108.800 -0.408 0.000 2.619 166 G HA2 0.395 4.355 3.960 -0.000 0.000 0.296 166 G HA3 0.395 4.355 3.960 -0.000 0.000 0.296 166 G C -1.172 173.437 174.900 -0.485 0.000 1.334 166 G CA -0.874 44.166 45.100 -0.100 0.000 0.934 166 G HN 0.675 nan 8.290 nan 0.000 0.476 167 M N 2.090 121.333 119.600 -0.595 0.000 2.292 167 M HA 0.403 4.883 4.480 -0.000 0.000 0.342 167 M C -1.671 174.699 176.300 0.117 0.000 1.538 167 M CA -0.138 54.831 55.300 -0.552 0.000 1.163 167 M CB 0.085 32.581 32.600 -0.173 0.000 1.823 167 M HN 0.522 nan 8.290 nan 0.000 0.462 168 Y N 5.765 126.057 120.300 -0.014 0.000 2.390 168 Y HA 0.448 4.998 4.550 -0.000 0.000 0.324 168 Y C -1.562 174.370 175.900 0.054 0.000 1.151 168 Y CA -1.346 56.794 58.100 0.067 0.000 1.053 168 Y CB 1.137 39.713 38.460 0.195 0.000 1.277 168 Y HN 0.893 nan 8.280 nan 0.000 0.432 169 N N 1.945 120.544 118.700 -0.168 0.000 3.106 169 N HA 0.586 5.326 4.740 -0.000 0.000 0.253 169 N C -0.212 174.943 175.510 -0.591 0.000 1.506 169 N CA -0.390 52.466 53.050 -0.325 0.000 0.876 169 N CB 0.701 39.089 38.487 -0.164 0.000 1.452 169 N HN 0.441 nan 8.380 nan 0.000 0.542 170 A N -0.889 121.412 122.820 -0.864 0.000 2.076 170 A HA -0.062 4.258 4.320 -0.000 0.000 0.220 170 A C 1.333 178.412 177.584 -0.841 0.000 1.160 170 A CA 2.154 53.186 52.037 -1.675 0.000 0.653 170 A CB -1.227 16.519 19.000 -2.088 0.000 0.801 170 A HN 0.875 nan 8.150 nan 0.000 0.455 171 T N -4.209 110.135 114.554 -0.350 0.000 3.132 171 T HA 0.322 4.672 4.350 -0.000 0.000 0.274 171 T C 0.039 174.790 174.700 0.084 0.000 1.011 171 T CA 0.348 62.432 62.100 -0.028 0.000 0.899 171 T CB 0.109 69.000 68.868 0.038 0.000 1.089 171 T HN 0.109 nan 8.240 nan 0.000 0.543 172 T N 2.089 116.584 114.554 -0.099 0.000 3.089 172 T HA 0.456 4.806 4.350 -0.000 0.000 0.340 172 T C 0.104 174.721 174.700 -0.138 0.000 1.008 172 T CA -0.776 61.346 62.100 0.036 0.000 1.096 172 T CB 1.242 70.271 68.868 0.268 0.000 1.024 172 T HN 0.188 nan 8.240 nan 0.000 0.477 173 R N 0.968 121.111 120.500 -0.596 0.000 2.590 173 R HA 0.209 4.549 4.340 -0.000 0.000 0.410 173 R C 1.773 177.907 176.300 -0.278 0.000 1.010 173 R CA -0.269 55.504 56.100 -0.545 0.000 1.155 173 R CB 0.495 30.095 30.300 -1.167 0.000 1.455 173 R HN 0.487 nan 8.270 nan 0.000 0.567 174 Q N 1.479 121.289 119.800 0.018 0.000 2.181 174 Q HA -0.136 4.204 4.340 -0.000 0.000 0.205 174 Q C 1.879 177.944 176.000 0.108 0.000 0.980 174 Q CA 2.090 58.034 55.803 0.235 0.000 0.862 174 Q CB 0.156 29.132 28.738 0.397 0.000 0.905 174 Q HN 0.338 nan 8.270 nan 0.000 0.429 175 V N -1.845 117.967 119.914 -0.170 0.000 2.828 175 V HA -0.225 3.895 4.120 -0.000 0.000 0.260 175 V C 1.498 177.282 176.094 -0.516 0.000 1.101 175 V CA 1.992 63.932 62.300 -0.599 0.000 1.123 175 V CB -0.679 30.672 31.823 -0.788 0.000 0.704 175 V HN 0.303 nan 8.190 nan 0.000 0.493 176 E N 1.481 121.450 120.200 -0.385 0.000 2.072 176 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 176 E C 2.429 178.935 176.600 -0.157 0.000 0.985 176 E CA 1.280 57.492 56.400 -0.313 0.000 0.801 176 E CB -0.361 29.209 29.700 -0.217 0.000 0.750 176 E HN 0.716 nan 8.360 nan 0.000 0.452 177 A N 1.205 123.998 122.820 -0.046 0.000 1.898 177 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 177 A C 1.845 179.433 177.584 0.007 0.000 1.181 177 A CA 1.449 53.497 52.037 0.018 0.000 0.620 177 A CB -0.046 19.010 19.000 0.092 0.000 0.819 177 A HN 0.128 nan 8.150 nan 0.000 0.442 178 E N -2.001 118.207 120.200 0.014 0.000 2.406 178 E HA 0.092 4.442 4.350 -0.000 0.000 0.204 178 E C 1.805 178.392 176.600 -0.022 0.000 0.820 178 E CA 0.218 56.642 56.400 0.039 0.000 1.136 178 E CB -0.167 29.615 29.700 0.137 0.000 1.129 178 E HN 0.359 nan 8.360 nan 0.000 0.530 179 L N 1.656 122.801 121.223 -0.130 0.000 1.976 179 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 179 L C 2.075 178.782 176.870 -0.271 0.000 1.071 179 L CA 1.469 56.141 54.840 -0.280 0.000 0.746 179 L CB -0.504 41.123 42.059 -0.720 0.000 0.890 179 L HN 0.052 nan 8.230 nan 0.000 0.432 180 L N 0.081 121.092 121.223 -0.352 0.000 1.997 180 L HA -0.177 4.163 4.340 -0.000 0.000 0.216 180 L C -0.116 176.671 176.870 -0.138 0.000 1.074 180 L CA 2.437 57.096 54.840 -0.301 0.000 0.763 180 L CB -2.543 39.286 42.059 -0.384 0.000 0.890 180 L HN 0.225 nan 8.230 nan 0.000 0.434 181 P HA -0.166 nan 4.420 nan 0.000 0.216 181 P C 2.154 179.465 177.300 0.018 0.000 1.150 181 P CA 1.458 64.536 63.100 -0.036 0.000 0.843 181 P CB -0.167 31.514 31.700 -0.032 0.000 0.787 182 C N -1.001 118.323 119.300 0.041 0.000 2.429 182 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 182 C C 2.555 177.687 174.990 0.237 0.000 1.262 182 C CA 0.680 59.797 59.018 0.164 0.000 1.733 182 C CB -1.857 25.980 27.740 0.162 0.000 2.010 182 C HN 0.077 nan 8.230 nan 0.000 0.483 183 L N 0.370 121.659 121.223 0.110 0.000 2.093 183 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 183 L C 2.938 179.872 176.870 0.106 0.000 1.085 183 L CA 1.189 56.103 54.840 0.123 0.000 0.755 183 L CB -0.732 41.361 42.059 0.057 0.000 0.904 183 L HN 0.207 nan 8.230 nan 0.000 0.435 184 R N -0.551 119.982 120.500 0.054 0.000 2.081 184 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 184 R C 2.194 178.500 176.300 0.010 0.000 1.131 184 R CA 1.311 57.427 56.100 0.026 0.000 0.960 184 R CB -1.193 29.111 30.300 0.006 0.000 0.856 184 R HN 0.401 nan 8.270 nan 0.000 0.436 185 H N -0.778 118.238 119.070 -0.089 0.000 2.353 185 H HA -0.051 4.505 4.556 -0.000 0.000 0.300 185 H C 0.941 176.084 175.328 -0.309 0.000 1.090 185 H CA 1.700 57.603 56.048 -0.241 0.000 1.327 185 H CB -0.114 29.419 29.762 -0.381 0.000 1.383 185 H HN 0.141 nan 8.280 nan 0.000 0.508 186 F N -0.662 119.257 119.950 -0.051 0.000 2.765 186 F HA 0.272 4.799 4.527 -0.000 0.000 0.302 186 F C 1.716 177.480 175.800 -0.061 0.000 1.111 186 F CA 0.644 58.593 58.000 -0.085 0.000 1.359 186 F CB 0.528 39.540 39.000 0.020 0.000 1.097 186 F HN 0.396 nan 8.300 nan 0.000 0.577 187 G N 1.055 109.901 108.800 0.077 0.000 2.165 187 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 187 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 187 G C -0.450 174.491 174.900 0.068 0.000 1.035 187 G CA -0.467 44.660 45.100 0.046 0.000 0.744 187 G HN 0.151 nan 8.290 nan 0.000 0.501 188 L N 0.526 121.806 121.223 0.095 0.000 2.322 188 L HA 0.713 5.053 4.340 -0.000 0.000 0.279 188 L C 1.121 178.055 176.870 0.107 0.000 1.036 188 L CA -0.976 53.919 54.840 0.091 0.000 0.807 188 L CB 1.321 43.454 42.059 0.124 0.000 1.226 188 L HN 0.462 nan 8.230 nan 0.000 0.433 189 R N 1.651 122.207 120.500 0.093 0.000 2.532 189 R HA 0.585 4.925 4.340 -0.000 0.000 0.272 189 R C -1.186 175.246 176.300 0.220 0.000 1.032 189 R CA -0.507 55.688 56.100 0.159 0.000 1.089 189 R CB 0.989 31.390 30.300 0.169 0.000 1.098 189 R HN 0.423 nan 8.270 nan 0.000 0.526 190 F N 2.101 122.159 119.950 0.180 0.000 2.467 190 F HA 0.409 4.936 4.527 -0.000 0.000 0.336 190 F C -1.501 174.561 175.800 0.436 0.000 1.123 190 F CA -0.997 57.141 58.000 0.229 0.000 0.964 190 F CB 1.287 40.355 39.000 0.113 0.000 1.136 190 F HN 0.388 nan 8.300 nan 0.000 0.447 191 Y N 4.647 124.744 120.300 -0.337 0.000 2.328 191 Y HA 0.627 5.177 4.550 -0.000 0.000 0.337 191 Y C 0.101 175.735 175.900 -0.443 0.000 0.966 191 Y CA -1.918 56.052 58.100 -0.217 0.000 1.136 191 Y CB 1.328 39.747 38.460 -0.069 0.000 1.170 191 Y HN 0.714 nan 8.280 nan 0.000 0.470 192 A N 5.310 128.136 122.820 0.010 0.000 2.276 192 A HA 0.559 4.879 4.320 -0.000 0.000 0.300 192 A C -0.906 176.735 177.584 0.095 0.000 1.235 192 A CA -0.485 51.608 52.037 0.092 0.000 0.867 192 A CB -0.383 18.813 19.000 0.327 0.000 1.137 192 A HN 0.652 nan 8.150 nan 0.000 0.527 193 Y N 0.998 121.341 120.300 0.072 0.000 2.519 193 Y HA 0.514 5.064 4.550 -0.000 0.000 0.324 193 Y C 0.317 176.310 175.900 0.155 0.000 1.214 193 Y CA -1.657 56.488 58.100 0.075 0.000 1.260 193 Y CB 0.287 38.766 38.460 0.031 0.000 1.311 193 Y HN 0.841 nan 8.280 nan 0.000 0.505 194 N N 0.635 119.634 118.700 0.498 0.000 2.725 194 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 194 N C -2.302 173.312 175.510 0.174 0.000 1.031 194 N CA 0.421 53.706 53.050 0.391 0.000 0.720 194 N CB -0.583 38.273 38.487 0.615 0.000 0.930 194 N HN 0.655 nan 8.380 nan 0.000 0.543 195 P HA -0.107 nan 4.420 nan 0.000 0.230 195 P C 0.628 177.919 177.300 -0.016 0.000 1.158 195 P CA 0.995 64.106 63.100 0.017 0.000 0.769 195 P CB 0.298 32.004 31.700 0.010 0.000 0.807 196 L N -1.175 120.051 121.223 0.004 0.000 3.066 196 L HA 0.448 4.788 4.340 -0.000 0.000 0.265 196 L C 0.633 177.442 176.870 -0.103 0.000 1.232 196 L CA -0.372 54.455 54.840 -0.023 0.000 1.031 196 L CB -0.287 41.791 42.059 0.032 0.000 1.379 196 L HN -0.155 nan 8.230 nan 0.000 0.563 197 A N 0.298 122.975 122.820 -0.238 0.000 2.687 197 A HA -0.141 4.179 4.320 -0.000 0.000 0.299 197 A C 1.483 178.921 177.584 -0.243 0.000 1.497 197 A CA 0.828 52.367 52.037 -0.831 0.000 0.751 197 A CB -1.900 16.426 19.000 -1.124 0.000 1.048 197 A HN 1.066 nan 8.150 nan 0.000 0.464 198 G N -2.035 106.873 108.800 0.180 0.000 2.166 198 G HA2 0.201 4.161 3.960 -0.000 0.000 0.260 198 G HA3 0.201 4.161 3.960 -0.000 0.000 0.260 198 G C 1.184 176.281 174.900 0.328 0.000 0.986 198 G CA 1.067 46.333 45.100 0.277 0.000 0.683 198 G HN 3.023 nan 8.290 nan 0.000 0.527 199 G N -1.837 107.132 108.800 0.282 0.000 2.201 199 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.212 199 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.212 199 G C 1.085 176.202 174.900 0.361 0.000 0.994 199 G CA 0.704 45.996 45.100 0.321 0.000 0.644 199 G HN 1.296 nan 8.290 nan 0.000 0.508 200 L N 0.732 122.105 121.223 0.250 0.000 2.079 200 L HA 0.210 4.550 4.340 -0.000 0.000 0.210 200 L C 2.549 179.320 176.870 -0.165 0.000 1.081 200 L CA 2.123 56.901 54.840 -0.102 0.000 0.752 200 L CB -0.207 41.506 42.059 -0.577 0.000 0.896 200 L HN 0.414 nan 8.230 nan 0.000 0.433 201 L N -0.857 120.285 121.223 -0.134 0.000 2.650 201 L HA -0.055 4.285 4.340 -0.000 0.000 0.235 201 L C 1.985 178.854 176.870 -0.003 0.000 1.149 201 L CA 0.810 55.604 54.840 -0.076 0.000 0.887 201 L CB -0.908 41.123 42.059 -0.047 0.000 1.021 201 L HN 0.452 nan 8.230 nan 0.000 0.441 202 T N -4.265 110.290 114.554 0.002 0.000 3.067 202 T HA 0.050 4.400 4.350 -0.000 0.000 0.261 202 T C 1.631 176.320 174.700 -0.018 0.000 1.110 202 T CA 0.620 62.720 62.100 0.001 0.000 1.113 202 T CB 0.184 69.043 68.868 -0.015 0.000 0.917 202 T HN 0.440 nan 8.240 nan 0.000 0.499 203 G N 2.552 111.336 108.800 -0.026 0.000 2.168 203 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.263 203 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.263 203 G C 0.740 175.631 174.900 -0.015 0.000 0.977 203 G CA 0.700 45.794 45.100 -0.011 0.000 0.659 203 G HN 0.827 nan 8.290 nan 0.000 0.533 204 K N -0.827 119.507 120.400 -0.109 0.000 2.486 204 K HA 0.236 4.556 4.320 -0.000 0.000 0.194 204 K C 0.429 176.913 176.600 -0.194 0.000 1.033 204 K CA 0.254 56.416 56.287 -0.208 0.000 1.004 204 K CB 0.096 32.390 32.500 -0.342 0.000 0.798 204 K HN 0.411 nan 8.250 nan 0.000 0.495 205 Y N 0.682 121.054 120.300 0.120 0.000 2.621 205 Y HA 0.564 5.114 4.550 -0.000 0.000 0.334 205 Y C 0.315 176.327 175.900 0.186 0.000 1.074 205 Y CA -0.886 57.330 58.100 0.193 0.000 1.149 205 Y CB 1.449 40.034 38.460 0.208 0.000 1.302 205 Y HN -0.060 nan 8.280 nan 0.000 0.501 206 K N -0.276 120.253 120.400 0.215 0.000 2.422 206 K HA 0.326 4.646 4.320 -0.000 0.000 0.251 206 K C -0.244 176.039 176.600 -0.530 0.000 0.933 206 K CA -0.823 55.352 56.287 -0.187 0.000 0.798 206 K CB 0.481 32.959 32.500 -0.037 0.000 1.238 206 K HN 0.906 nan 8.250 nan 0.000 0.428 207 Y N 1.374 120.854 120.300 -1.367 0.000 2.193 207 Y HA -0.269 4.281 4.550 -0.000 0.000 0.285 207 Y C 2.015 177.914 175.900 -0.002 0.000 1.166 207 Y CA 2.795 60.296 58.100 -0.998 0.000 1.181 207 Y CB 0.538 38.549 38.460 -0.747 0.000 0.976 207 Y HN 0.809 nan 8.280 nan 0.000 0.520 208 E N -0.773 119.390 120.200 -0.061 0.000 2.511 208 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 208 E C 1.035 177.616 176.600 -0.032 0.000 1.066 208 E CA 0.839 57.202 56.400 -0.061 0.000 0.871 208 E CB -0.395 29.306 29.700 0.002 0.000 0.863 208 E HN 0.552 nan 8.360 nan 0.000 0.520 209 D N 2.558 123.004 120.400 0.075 0.000 2.228 209 D HA -0.202 4.438 4.640 -0.000 0.000 0.203 209 D C 1.839 178.033 176.300 -0.176 0.000 0.988 209 D CA 1.710 55.732 54.000 0.037 0.000 0.864 209 D CB -0.134 40.843 40.800 0.294 0.000 0.928 209 D HN 0.571 nan 8.370 nan 0.000 0.469 210 K N 0.312 120.648 120.400 -0.107 0.000 2.211 210 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 210 K C 0.904 177.414 176.600 -0.150 0.000 1.050 210 K CA 1.171 57.347 56.287 -0.185 0.000 0.945 210 K CB 0.125 32.392 32.500 -0.388 0.000 0.732 210 K HN -0.040 nan 8.250 nan 0.000 0.451 211 D N 0.451 120.765 120.400 -0.144 0.000 2.271 211 D HA 0.027 4.667 4.640 -0.000 0.000 0.206 211 D C 1.537 177.777 176.300 -0.101 0.000 0.967 211 D CA 1.192 55.131 54.000 -0.102 0.000 0.867 211 D CB 0.519 41.272 40.800 -0.077 0.000 0.960 211 D HN 0.462 nan 8.370 nan 0.000 0.509 212 G N 0.515 109.240 108.800 -0.125 0.000 2.487 212 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.212 212 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.212 212 G C 1.316 176.122 174.900 -0.157 0.000 1.988 212 G CA 0.176 45.210 45.100 -0.110 0.000 0.724 212 G HN 0.028 nan 8.290 nan 0.000 0.755 213 K N 0.013 120.318 120.400 -0.160 0.000 2.034 213 K HA -0.149 4.171 4.320 -0.000 0.000 0.214 213 K C 0.574 176.986 176.600 -0.314 0.000 1.051 213 K CA 1.745 57.929 56.287 -0.173 0.000 0.931 213 K CB -0.324 32.112 32.500 -0.107 0.000 0.715 213 K HN 0.370 nan 8.250 nan 0.000 0.446 214 Q N 0.560 119.984 119.800 -0.626 0.000 2.443 214 Q HA -0.133 4.207 4.340 -0.000 0.000 0.337 214 Q C -2.351 173.190 176.000 -0.765 0.000 1.401 214 Q CA 0.005 55.045 55.803 -1.271 0.000 0.943 214 Q CB -1.255 27.070 28.738 -0.689 0.000 1.177 214 Q HN 0.389 nan 8.270 nan 0.000 0.394 215 P HA 0.034 nan 4.420 nan 0.000 0.267 215 P C 0.219 177.619 177.300 0.167 0.000 1.209 215 P CA 0.086 63.161 63.100 -0.041 0.000 0.763 215 P CB 0.787 32.578 31.700 0.152 0.000 0.816 216 V N 3.834 123.829 119.914 0.135 0.000 2.694 216 V HA 0.386 4.506 4.120 -0.000 0.000 0.306 216 V C 1.330 177.561 176.094 0.228 0.000 1.054 216 V CA 1.956 64.367 62.300 0.184 0.000 1.161 216 V CB -0.198 31.684 31.823 0.099 0.000 0.916 216 V HN 1.100 nan 8.190 nan 0.000 0.490 217 G N 4.243 113.183 108.800 0.233 0.000 2.350 217 G HA2 0.176 4.136 3.960 -0.000 0.000 0.276 217 G HA3 0.176 4.136 3.960 -0.000 0.000 0.276 217 G C 0.047 175.016 174.900 0.115 0.000 1.313 217 G CA -0.077 45.144 45.100 0.202 0.000 0.903 217 G HN 0.559 nan 8.290 nan 0.000 0.490 218 R N -0.553 119.969 120.500 0.035 0.000 2.119 218 R HA 0.004 4.344 4.340 -0.000 0.000 0.246 218 R C 1.968 178.000 176.300 -0.447 0.000 1.146 218 R CA 2.714 58.616 56.100 -0.330 0.000 0.962 218 R CB -0.643 29.323 30.300 -0.558 0.000 0.863 218 R HN 0.412 nan 8.270 nan 0.000 0.442 219 F N -1.907 117.979 119.950 -0.106 0.000 2.727 219 F HA 0.309 4.836 4.527 -0.000 0.000 0.302 219 F C -0.292 174.857 175.800 -1.085 0.000 1.097 219 F CA -0.111 57.586 58.000 -0.505 0.000 1.330 219 F CB 0.462 39.119 39.000 -0.571 0.000 1.084 219 F HN -0.185 nan 8.300 nan 0.000 0.578 220 F N -0.695 119.283 119.950 0.046 0.000 2.588 220 F HA 0.570 5.097 4.527 -0.000 0.000 0.318 220 F C 0.675 176.473 175.800 -0.003 0.000 1.155 220 F CA -0.969 57.024 58.000 -0.011 0.000 0.967 220 F CB 1.773 40.758 39.000 -0.024 0.000 1.236 220 F HN -0.114 nan 8.300 nan 0.000 0.455 221 G N 2.338 111.214 108.800 0.127 0.000 2.218 221 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 221 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 221 G C -0.352 174.570 174.900 0.038 0.000 0.994 221 G CA 0.044 45.194 45.100 0.084 0.000 0.637 221 G HN 0.938 nan 8.290 nan 0.000 0.505 222 N N -0.753 117.959 118.700 0.019 0.000 2.531 222 N HA 0.607 5.347 4.740 -0.000 0.000 0.290 222 N C 0.722 176.246 175.510 0.024 0.000 1.257 222 N CA -0.544 52.518 53.050 0.020 0.000 0.863 222 N CB 0.564 39.059 38.487 0.014 0.000 1.320 222 N HN -0.133 nan 8.380 nan 0.000 0.538 223 N N -0.864 117.869 118.700 0.054 0.000 2.381 223 N HA -0.031 4.709 4.740 -0.000 0.000 0.182 223 N C -0.199 175.278 175.510 -0.054 0.000 1.025 223 N CA 0.786 53.835 53.050 -0.002 0.000 0.888 223 N CB -0.225 38.261 38.487 -0.002 0.000 0.965 223 N HN 0.649 nan 8.380 nan 0.000 0.438 224 W N 0.575 121.820 121.300 -0.092 0.000 3.278 224 W HA 0.461 5.121 4.660 -0.000 0.000 0.308 224 W C 1.851 178.358 176.519 -0.019 0.000 1.253 224 W CA -0.423 56.890 57.345 -0.054 0.000 1.759 224 W CB -0.259 29.201 29.460 0.000 0.000 1.093 224 W HN -0.020 nan 8.180 nan 0.000 0.648 225 A N 0.381 123.250 122.820 0.082 0.000 1.883 225 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 225 A C 1.890 179.450 177.584 -0.041 0.000 1.186 225 A CA 2.172 54.182 52.037 -0.044 0.000 0.624 225 A CB -0.564 18.355 19.000 -0.136 0.000 0.822 225 A HN 0.233 nan 8.150 nan 0.000 0.444 226 E N -0.241 119.918 120.200 -0.068 0.000 2.085 226 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 226 E C 1.982 178.560 176.600 -0.038 0.000 0.994 226 E CA 2.086 58.439 56.400 -0.079 0.000 0.801 226 E CB -0.680 28.956 29.700 -0.107 0.000 0.743 226 E HN 0.508 nan 8.360 nan 0.000 0.453 227 T N -0.404 114.130 114.554 -0.032 0.000 2.746 227 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 227 T C 1.342 176.017 174.700 -0.041 0.000 1.039 227 T CA 1.519 63.589 62.100 -0.049 0.000 1.142 227 T CB -0.528 68.306 68.868 -0.056 0.000 0.866 227 T HN 0.256 nan 8.240 nan 0.000 0.444 228 Y N 1.433 121.733 120.300 0.001 0.000 2.224 228 Y HA -0.048 4.502 4.550 -0.000 0.000 0.289 228 Y C 2.658 178.730 175.900 0.288 0.000 1.146 228 Y CA 1.056 59.158 58.100 0.003 0.000 1.182 228 Y CB -0.150 38.108 38.460 -0.337 0.000 0.983 228 Y HN 0.071 nan 8.280 nan 0.000 0.524 229 R N -0.191 120.520 120.500 0.352 0.000 2.081 229 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 229 R C 1.838 178.308 176.300 0.283 0.000 1.131 229 R CA 1.399 57.717 56.100 0.363 0.000 0.960 229 R CB -0.366 29.946 30.300 0.021 0.000 0.856 229 R HN 0.337 nan 8.270 nan 0.000 0.436 230 N N 0.663 119.434 118.700 0.118 0.000 2.223 230 N HA -0.174 4.566 4.740 -0.000 0.000 0.185 230 N C 1.717 177.243 175.510 0.028 0.000 1.016 230 N CA 1.124 54.211 53.050 0.061 0.000 0.863 230 N CB -0.160 38.316 38.487 -0.018 0.000 0.983 230 N HN 0.182 nan 8.380 nan 0.000 0.429 231 R N -0.675 119.785 120.500 -0.066 0.000 2.062 231 R HA 0.087 4.427 4.340 -0.000 0.000 0.229 231 R C 1.113 177.291 176.300 -0.204 0.000 1.128 231 R CA 1.366 57.263 56.100 -0.339 0.000 0.960 231 R CB -0.005 29.820 30.300 -0.791 0.000 0.855 231 R HN 0.201 nan 8.270 nan 0.000 0.432 232 F N -3.213 116.942 119.950 0.341 0.000 2.834 232 F HA 0.198 4.725 4.527 -0.000 0.000 0.332 232 F C 0.324 176.312 175.800 0.313 0.000 1.056 232 F CA -0.922 57.312 58.000 0.390 0.000 1.178 232 F CB 0.401 39.662 39.000 0.435 0.000 1.037 232 F HN 0.045 nan 8.300 nan 0.000 0.580 233 W N 4.838 126.342 121.300 0.341 0.000 1.864 233 W HA 0.352 5.012 4.660 -0.000 0.000 0.425 233 W C -0.811 175.956 176.519 0.413 0.000 0.791 233 W CA 0.069 57.576 57.345 0.270 0.000 1.650 233 W CB -0.285 29.268 29.460 0.156 0.000 1.791 233 W HN -0.088 nan 8.180 nan 0.000 0.266 234 K N 1.999 122.667 120.400 0.448 0.000 2.422 234 K HA 0.132 4.452 4.320 -0.000 0.000 0.251 234 K C 0.998 177.739 176.600 0.235 0.000 0.933 234 K CA -0.621 55.886 56.287 0.367 0.000 0.798 234 K CB 2.765 35.416 32.500 0.252 0.000 1.238 234 K HN 0.116 nan 8.250 nan 0.000 0.428 235 E N 0.701 120.818 120.200 -0.138 0.000 2.086 235 E HA -0.267 4.083 4.350 -0.000 0.000 0.200 235 E C 1.011 177.557 176.600 -0.089 0.000 1.012 235 E CA 1.796 57.949 56.400 -0.412 0.000 0.812 235 E CB -0.051 29.230 29.700 -0.700 0.000 0.743 235 E HN 0.528 nan 8.360 nan 0.000 0.453 236 H N -1.552 117.531 119.070 0.022 0.000 2.422 236 H HA -0.122 4.434 4.556 -0.000 0.000 0.298 236 H C 2.085 177.463 175.328 0.084 0.000 1.098 236 H CA 1.417 57.494 56.048 0.048 0.000 1.315 236 H CB -0.061 29.737 29.762 0.059 0.000 1.382 236 H HN 0.302 nan 8.280 nan 0.000 0.523 237 H N -0.728 118.391 119.070 0.082 0.000 2.357 237 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 237 H C 1.516 176.746 175.328 -0.164 0.000 1.082 237 H CA 0.960 56.977 56.048 -0.052 0.000 1.342 237 H CB 0.109 29.796 29.762 -0.126 0.000 1.389 237 H HN 0.238 nan 8.280 nan 0.000 0.511 238 F N 1.234 121.193 119.950 0.015 0.000 2.134 238 F HA -0.159 4.367 4.527 -0.000 0.000 0.299 238 F C 2.432 178.218 175.800 -0.023 0.000 1.097 238 F CA 1.455 59.407 58.000 -0.081 0.000 1.264 238 F CB -0.181 38.736 39.000 -0.137 0.000 1.001 238 F HN 0.251 nan 8.300 nan 0.000 0.479 239 E N 0.137 120.443 120.200 0.176 0.000 2.118 239 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 239 E C 2.384 179.036 176.600 0.087 0.000 0.992 239 E CA 1.062 57.529 56.400 0.111 0.000 0.804 239 E CB -0.365 29.402 29.700 0.111 0.000 0.741 239 E HN 0.401 nan 8.360 nan 0.000 0.458 240 A N 1.021 123.903 122.820 0.104 0.000 1.902 240 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 240 A C 2.190 179.802 177.584 0.047 0.000 1.181 240 A CA 1.138 53.224 52.037 0.081 0.000 0.623 240 A CB -0.561 18.509 19.000 0.116 0.000 0.818 240 A HN 0.143 nan 8.150 nan 0.000 0.443 241 I N -0.243 120.355 120.570 0.047 0.000 2.179 241 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 241 I C 2.951 179.057 176.117 -0.018 0.000 1.088 241 I CA 1.085 62.380 61.300 -0.008 0.000 1.357 241 I CB -0.247 37.707 38.000 -0.077 0.000 1.051 241 I HN 0.354 nan 8.210 nan 0.000 0.409 242 A N 0.519 123.350 122.820 0.019 0.000 1.940 242 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 242 A C 2.367 179.942 177.584 -0.015 0.000 1.176 242 A CA 1.279 53.325 52.037 0.015 0.000 0.631 242 A CB -0.783 18.241 19.000 0.040 0.000 0.814 242 A HN 0.448 nan 8.150 nan 0.000 0.446 243 L N 0.132 121.343 121.223 -0.021 0.000 2.042 243 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 243 L C 2.384 179.199 176.870 -0.092 0.000 1.076 243 L CA 2.124 56.939 54.840 -0.041 0.000 0.749 243 L CB -0.518 41.526 42.059 -0.026 0.000 0.893 243 L HN 0.305 nan 8.230 nan 0.000 0.432 244 V N 0.103 119.925 119.914 -0.152 0.000 2.453 244 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 244 V C 2.500 178.487 176.094 -0.179 0.000 1.048 244 V CA 1.447 63.577 62.300 -0.284 0.000 1.049 244 V CB -0.538 30.937 31.823 -0.578 0.000 0.672 244 V HN 0.453 nan 8.190 nan 0.000 0.457 245 E N 0.814 120.952 120.200 -0.103 0.000 2.085 245 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 245 E C 2.205 178.788 176.600 -0.029 0.000 0.994 245 E CA 1.557 57.930 56.400 -0.046 0.000 0.801 245 E CB -0.225 29.464 29.700 -0.018 0.000 0.743 245 E HN 0.636 nan 8.360 nan 0.000 0.453 246 K N 1.238 121.616 120.400 -0.035 0.000 2.057 246 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 246 K C 2.195 178.775 176.600 -0.034 0.000 1.049 246 K CA 1.243 57.515 56.287 -0.026 0.000 0.931 246 K CB -0.112 32.373 32.500 -0.025 0.000 0.714 246 K HN 0.062 nan 8.250 nan 0.000 0.440 247 A N 1.397 124.182 122.820 -0.059 0.000 1.930 247 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 247 A C 2.126 179.682 177.584 -0.046 0.000 1.175 247 A CA 1.134 53.130 52.037 -0.069 0.000 0.627 247 A CB -0.542 18.397 19.000 -0.102 0.000 0.815 247 A HN 0.332 nan 8.150 nan 0.000 0.443 248 L N -0.950 120.272 121.223 -0.002 0.000 1.989 248 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 248 L C 2.974 179.920 176.870 0.127 0.000 1.071 248 L CA 1.443 56.359 54.840 0.127 0.000 0.749 248 L CB -0.500 41.630 42.059 0.119 0.000 0.890 248 L HN 0.369 nan 8.230 nan 0.000 0.431 249 Q N -0.572 119.264 119.800 0.060 0.000 2.084 249 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 249 Q C 2.265 178.281 176.000 0.027 0.000 0.978 249 Q CA 2.053 57.887 55.803 0.052 0.000 0.844 249 Q CB -0.512 28.243 28.738 0.027 0.000 0.898 249 Q HN 0.459 nan 8.270 nan 0.000 0.426 250 T N 0.496 115.046 114.554 -0.006 0.000 2.746 250 T HA -0.104 4.245 4.350 -0.000 0.000 0.267 250 T C 1.776 176.437 174.700 -0.065 0.000 1.039 250 T CA 1.865 63.946 62.100 -0.031 0.000 1.142 250 T CB -0.164 68.679 68.868 -0.042 0.000 0.866 250 T HN 0.340 nan 8.240 nan 0.000 0.444 251 T N 0.061 114.540 114.554 -0.125 0.000 2.896 251 T HA 0.030 4.380 4.350 -0.000 0.000 0.263 251 T C 1.184 175.711 174.700 -0.289 0.000 1.050 251 T CA 0.908 62.835 62.100 -0.289 0.000 1.140 251 T CB -0.146 68.413 68.868 -0.516 0.000 0.877 251 T HN 0.422 nan 8.240 nan 0.000 0.457 252 Y N 0.232 120.533 120.300 0.001 0.000 2.444 252 Y HA 0.424 4.974 4.550 -0.000 0.000 0.252 252 Y C 1.873 177.775 175.900 0.004 0.000 1.091 252 Y CA -0.277 57.826 58.100 0.005 0.000 1.276 252 Y CB -0.115 38.351 38.460 0.010 0.000 1.170 252 Y HN 0.335 nan 8.280 nan 0.000 0.517 253 G N 0.973 109.853 108.800 0.134 0.000 2.583 253 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.292 253 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.292 253 G C 1.394 176.339 174.900 0.076 0.000 1.203 253 G CA 1.384 46.532 45.100 0.080 0.000 0.987 253 G HN 0.419 nan 8.290 nan 0.000 0.554 254 T N -1.320 113.266 114.554 0.054 0.000 2.962 254 T HA -0.025 4.325 4.350 -0.000 0.000 0.270 254 T C 1.710 176.429 174.700 0.032 0.000 1.088 254 T CA 1.772 63.894 62.100 0.037 0.000 1.127 254 T CB -0.167 68.717 68.868 0.026 0.000 0.883 254 T HN 0.443 nan 8.240 nan 0.000 0.493 255 N N 2.179 120.907 118.700 0.047 0.000 2.515 255 N HA 0.298 5.038 4.740 -0.000 0.000 0.191 255 N C 0.404 175.898 175.510 -0.025 0.000 1.182 255 N CA 0.218 53.280 53.050 0.020 0.000 0.879 255 N CB -0.266 38.248 38.487 0.046 0.000 0.984 255 N HN 0.672 nan 8.380 nan 0.000 0.453 256 A N 2.136 124.970 122.820 0.024 0.000 2.492 256 A HA 0.260 4.580 4.320 -0.000 0.000 0.254 256 A C -1.775 175.758 177.584 -0.086 0.000 1.091 256 A CA -0.896 51.144 52.037 0.006 0.000 0.768 256 A CB -0.107 18.954 19.000 0.101 0.000 1.028 256 A HN 0.047 nan 8.150 nan 0.000 0.498 257 P HA 0.121 nan 4.420 nan 0.000 0.269 257 P C -0.240 177.046 177.300 -0.024 0.000 1.215 257 P CA -0.034 62.997 63.100 -0.116 0.000 0.780 257 P CB 0.452 32.067 31.700 -0.141 0.000 0.898 258 R N 1.189 121.687 120.500 -0.004 0.000 2.643 258 R HA 0.074 4.414 4.340 -0.000 0.000 0.270 258 R C 1.618 177.947 176.300 0.048 0.000 1.061 258 R CA -0.562 55.549 56.100 0.019 0.000 1.107 258 R CB -0.031 30.279 30.300 0.016 0.000 0.999 258 R HN 0.386 nan 8.270 nan 0.000 0.460 259 M N 1.928 121.557 119.600 0.049 0.000 2.108 259 M HA -0.203 4.277 4.480 -0.000 0.000 0.257 259 M C 1.621 177.989 176.300 0.113 0.000 1.071 259 M CA 2.102 57.448 55.300 0.077 0.000 1.093 259 M CB -0.556 32.069 32.600 0.041 0.000 1.345 259 M HN 0.747 nan 8.290 nan 0.000 0.403 260 T N -0.468 114.131 114.554 0.075 0.000 2.665 260 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 260 T C 1.935 176.698 174.700 0.104 0.000 1.035 260 T CA 2.214 64.361 62.100 0.077 0.000 1.151 260 T CB -0.698 68.199 68.868 0.048 0.000 0.862 260 T HN 0.682 nan 8.240 nan 0.000 0.438 261 S N 1.510 117.267 115.700 0.094 0.000 2.387 261 S HA 0.114 4.584 4.470 -0.000 0.000 0.226 261 S C 2.427 177.125 174.600 0.164 0.000 1.026 261 S CA 0.940 59.201 58.200 0.102 0.000 0.972 261 S CB -0.492 62.739 63.200 0.053 0.000 0.814 261 S HN 0.483 nan 8.310 nan 0.000 0.477 262 A N 2.018 124.959 122.820 0.201 0.000 1.877 262 A HA 0.240 4.560 4.320 -0.000 0.000 0.216 262 A C 2.579 180.433 177.584 0.450 0.000 1.186 262 A CA 1.943 54.192 52.037 0.353 0.000 0.620 262 A CB -1.578 17.641 19.000 0.366 0.000 0.822 262 A HN 0.953 nan 8.150 nan 0.000 0.443 263 A N -0.438 122.596 122.820 0.357 0.000 1.902 263 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 263 A C 2.188 179.845 177.584 0.121 0.000 1.181 263 A CA 1.483 53.614 52.037 0.156 0.000 0.623 263 A CB -0.573 18.501 19.000 0.123 0.000 0.818 263 A HN 0.467 nan 8.150 nan 0.000 0.443 264 L N -1.248 120.079 121.223 0.174 0.000 2.056 264 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 264 L C 2.822 179.881 176.870 0.315 0.000 1.078 264 L CA 1.327 56.296 54.840 0.215 0.000 0.749 264 L CB -0.435 41.762 42.059 0.230 0.000 0.901 264 L HN 0.318 nan 8.230 nan 0.000 0.433 265 R N -1.111 119.578 120.500 0.315 0.000 2.127 265 R HA -0.236 4.104 4.340 -0.000 0.000 0.238 265 R C 2.039 178.553 176.300 0.357 0.000 1.134 265 R CA 1.873 58.201 56.100 0.379 0.000 0.975 265 R CB -0.478 30.023 30.300 0.334 0.000 0.865 265 R HN 0.387 nan 8.270 nan 0.000 0.447 266 W N 1.079 122.449 121.300 0.118 0.000 2.335 266 W HA -0.237 4.423 4.660 -0.000 0.000 0.311 266 W C 1.870 178.318 176.519 -0.119 0.000 1.213 266 W CA 1.448 58.786 57.345 -0.011 0.000 1.274 266 W CB -0.000 29.162 29.460 -0.497 0.000 1.148 266 W HN -0.032 nan 8.180 nan 0.000 0.498 267 M N -0.983 118.648 119.600 0.052 0.000 2.080 267 M HA -0.239 4.241 4.480 -0.000 0.000 0.260 267 M C 1.844 177.889 176.300 -0.425 0.000 1.068 267 M CA 1.797 56.954 55.300 -0.238 0.000 1.109 267 M CB -1.981 30.465 32.600 -0.256 0.000 1.342 267 M HN 0.136 nan 8.290 nan 0.000 0.405 268 Y N -1.033 119.128 120.300 -0.232 0.000 2.395 268 Y HA -0.115 4.435 4.550 -0.000 0.000 0.293 268 Y C 2.436 177.978 175.900 -0.596 0.000 1.123 268 Y CA 1.096 58.964 58.100 -0.388 0.000 1.227 268 Y CB -0.154 38.047 38.460 -0.432 0.000 1.012 268 Y HN 0.370 nan 8.280 nan 0.000 0.552 269 H N -3.373 115.509 119.070 -0.315 0.000 3.017 269 H HA 0.207 4.763 4.556 -0.000 0.000 0.255 269 H C 0.573 175.414 175.328 -0.812 0.000 0.990 269 H CA 0.631 56.315 56.048 -0.608 0.000 1.205 269 H CB 0.725 29.972 29.762 -0.859 0.000 1.460 269 H HN 0.377 nan 8.280 nan 0.000 0.478 270 H N -0.029 118.788 119.070 -0.422 0.000 3.398 270 H HA 0.189 4.745 4.556 -0.000 0.000 0.260 270 H C 0.965 175.624 175.328 -1.115 0.000 1.189 270 H CA 0.113 55.754 56.048 -0.678 0.000 1.145 270 H CB 1.005 30.342 29.762 -0.708 0.000 1.599 270 H HN 0.161 nan 8.280 nan 0.000 0.615 271 S N -0.171 114.922 115.700 -1.013 0.000 2.719 271 S HA 0.201 4.670 4.470 -0.000 0.000 0.285 271 S C 0.970 175.383 174.600 -0.310 0.000 1.137 271 S CA -0.649 56.990 58.200 -0.935 0.000 1.012 271 S CB 1.805 64.525 63.200 -0.800 0.000 1.134 271 S HN 0.172 nan 8.310 nan 0.000 0.544 272 Q N -0.251 119.522 119.800 -0.046 0.000 2.320 272 Q HA 0.316 4.656 4.340 -0.000 0.000 0.201 272 Q C -0.406 175.563 176.000 -0.052 0.000 0.910 272 Q CA -0.143 55.627 55.803 -0.054 0.000 0.946 272 Q CB -0.269 28.421 28.738 -0.080 0.000 1.062 272 Q HN 0.533 nan 8.270 nan 0.000 0.503 273 L N 1.679 122.902 121.223 -0.000 0.000 2.490 273 L HA -0.015 4.325 4.340 -0.000 0.000 0.274 273 L C 0.163 177.014 176.870 -0.032 0.000 1.201 273 L CA 0.673 55.519 54.840 0.009 0.000 0.869 273 L CB 0.279 42.343 42.059 0.008 0.000 1.123 273 L HN 0.069 nan 8.230 nan 0.000 0.484 274 Q N 1.503 121.304 119.800 0.002 0.000 2.339 274 Q HA 0.212 4.552 4.340 -0.000 0.000 0.268 274 Q C 0.987 177.002 176.000 0.025 0.000 1.027 274 Q CA -0.247 55.555 55.803 -0.000 0.000 0.759 274 Q CB 1.921 30.660 28.738 0.001 0.000 1.244 274 Q HN 0.839 nan 8.270 nan 0.000 0.464 275 G N 1.160 109.968 108.800 0.012 0.000 2.442 275 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 275 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 275 G C 1.423 176.346 174.900 0.039 0.000 1.141 275 G CA 1.707 46.825 45.100 0.030 0.000 0.763 275 G HN 0.695 nan 8.290 nan 0.000 0.554 276 T N -0.967 113.604 114.554 0.028 0.000 2.881 276 T HA -0.044 4.306 4.350 -0.000 0.000 0.270 276 T C 2.161 176.885 174.700 0.040 0.000 1.068 276 T CA 0.956 63.074 62.100 0.030 0.000 1.131 276 T CB -0.224 68.655 68.868 0.019 0.000 0.871 276 T HN 0.368 nan 8.240 nan 0.000 0.479 277 R N 0.859 121.389 120.500 0.049 0.000 2.310 277 R HA 0.324 4.664 4.340 -0.000 0.000 0.202 277 R C 1.824 178.184 176.300 0.099 0.000 0.933 277 R CA 0.393 56.532 56.100 0.065 0.000 1.054 277 R CB -0.078 30.260 30.300 0.063 0.000 0.985 277 R HN 0.590 nan 8.270 nan 0.000 0.489 278 G N 1.785 110.649 108.800 0.106 0.000 2.143 278 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.249 278 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.249 278 G C -0.359 174.674 174.900 0.221 0.000 0.981 278 G CA 0.014 45.205 45.100 0.151 0.000 0.665 278 G HN 0.276 nan 8.290 nan 0.000 0.528 279 D N 0.702 121.214 120.400 0.187 0.000 2.400 279 D HA 0.610 5.250 4.640 -0.000 0.000 0.238 279 D C 0.655 177.023 176.300 0.114 0.000 1.157 279 D CA 1.411 55.551 54.000 0.234 0.000 0.889 279 D CB 1.307 42.221 40.800 0.191 0.000 1.199 279 D HN 1.071 nan 8.370 nan 0.000 0.436 280 A N 0.782 123.640 122.820 0.063 0.000 2.606 280 A HA 0.573 4.893 4.320 -0.000 0.000 0.293 280 A C -1.276 176.212 177.584 -0.159 0.000 1.082 280 A CA -0.707 51.220 52.037 -0.184 0.000 0.685 280 A CB 1.398 20.035 19.000 -0.603 0.000 1.284 280 A HN 0.262 nan 8.150 nan 0.000 0.408 281 V N 1.903 121.686 119.914 -0.217 0.000 2.398 281 V HA 0.367 4.487 4.120 -0.000 0.000 0.286 281 V C -0.272 175.759 176.094 -0.106 0.000 1.026 281 V CA -0.187 62.002 62.300 -0.186 0.000 0.868 281 V CB 1.269 32.859 31.823 -0.388 0.000 0.982 281 V HN 0.641 nan 8.190 nan 0.000 0.443 282 I N 6.049 126.590 120.570 -0.048 0.000 2.291 282 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 282 I C 0.038 176.154 176.117 -0.001 0.000 1.064 282 I CA -0.155 61.129 61.300 -0.026 0.000 1.269 282 I CB 0.575 38.590 38.000 0.025 0.000 1.418 282 I HN 0.385 nan 8.210 nan 0.000 0.485 283 L N 5.646 126.861 121.223 -0.013 0.000 2.439 283 L HA 0.434 4.774 4.340 -0.000 0.000 0.269 283 L C 0.894 177.746 176.870 -0.029 0.000 1.179 283 L CA -0.086 54.756 54.840 0.004 0.000 0.828 283 L CB 0.512 42.584 42.059 0.021 0.000 1.106 283 L HN 0.657 nan 8.230 nan 0.000 0.467 284 G N 3.522 112.316 108.800 -0.010 0.000 2.498 284 G HA2 0.815 4.775 3.960 -0.000 0.000 0.312 284 G HA3 0.815 4.775 3.960 -0.000 0.000 0.312 284 G C -0.938 173.945 174.900 -0.028 0.000 1.230 284 G CA -0.496 44.581 45.100 -0.037 0.000 0.968 284 G HN 0.444 nan 8.290 nan 0.000 0.481 285 M N -0.214 119.357 119.600 -0.050 0.000 2.605 285 M HA 0.433 4.913 4.480 -0.000 0.000 0.281 285 M C -0.592 175.678 176.300 -0.050 0.000 1.166 285 M CA -0.763 54.517 55.300 -0.032 0.000 0.875 285 M CB 1.017 33.604 32.600 -0.021 0.000 1.732 285 M HN 0.808 nan 8.290 nan 0.000 0.504 286 S N -0.155 115.527 115.700 -0.031 0.000 2.629 286 S HA 0.493 4.963 4.470 -0.000 0.000 0.236 286 S C 0.148 174.737 174.600 -0.019 0.000 1.010 286 S CA 0.425 58.605 58.200 -0.034 0.000 0.981 286 S CB -0.350 62.835 63.200 -0.025 0.000 0.919 286 S HN 1.402 nan 8.310 nan 0.000 0.514 287 S N 0.092 115.785 115.700 -0.011 0.000 2.596 287 S HA 0.570 5.040 4.470 -0.000 0.000 0.270 287 S C 0.186 174.786 174.600 0.001 0.000 1.155 287 S CA -0.738 57.459 58.200 -0.004 0.000 0.827 287 S CB 0.969 64.170 63.200 0.002 0.000 1.130 287 S HN 0.179 nan 8.310 nan 0.000 0.467 288 L N 1.689 122.915 121.223 0.006 0.000 2.083 288 L HA 0.107 4.447 4.340 -0.000 0.000 0.209 288 L C 2.481 179.363 176.870 0.019 0.000 1.083 288 L CA 2.643 57.492 54.840 0.015 0.000 0.752 288 L CB -0.883 41.187 42.059 0.017 0.000 0.899 288 L HN 1.033 nan 8.230 nan 0.000 0.433 289 E N -0.960 119.249 120.200 0.014 0.000 2.058 289 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 289 E C 2.099 178.709 176.600 0.016 0.000 0.997 289 E CA 1.614 58.022 56.400 0.014 0.000 0.801 289 E CB -0.210 29.496 29.700 0.010 0.000 0.746 289 E HN 0.693 nan 8.360 nan 0.000 0.450 290 Q N -0.008 119.801 119.800 0.014 0.000 2.061 290 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 290 Q C 2.376 178.391 176.000 0.025 0.000 0.984 290 Q CA 1.464 57.277 55.803 0.017 0.000 0.846 290 Q CB -0.214 28.532 28.738 0.013 0.000 0.902 290 Q HN 0.309 nan 8.270 nan 0.000 0.421 291 L N 1.307 122.545 121.223 0.026 0.000 2.046 291 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 291 L C 1.850 178.753 176.870 0.055 0.000 1.077 291 L CA 1.853 56.717 54.840 0.040 0.000 0.747 291 L CB -0.333 41.748 42.059 0.038 0.000 0.896 291 L HN 0.158 nan 8.230 nan 0.000 0.432 292 E N -0.968 119.260 120.200 0.047 0.000 2.077 292 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 292 E C 2.097 178.720 176.600 0.038 0.000 0.989 292 E CA 1.330 57.757 56.400 0.046 0.000 0.800 292 E CB -0.180 29.541 29.700 0.034 0.000 0.746 292 E HN 0.654 nan 8.360 nan 0.000 0.452 293 Q N 0.824 120.643 119.800 0.031 0.000 2.061 293 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 293 Q C 1.768 177.791 176.000 0.037 0.000 0.984 293 Q CA 1.605 57.425 55.803 0.028 0.000 0.846 293 Q CB 0.062 28.814 28.738 0.023 0.000 0.902 293 Q HN 0.157 nan 8.270 nan 0.000 0.421 294 N N 0.478 119.206 118.700 0.046 0.000 2.120 294 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 294 N C 1.853 177.400 175.510 0.060 0.000 1.024 294 N CA 1.058 54.144 53.050 0.061 0.000 0.852 294 N CB -0.378 38.148 38.487 0.064 0.000 1.003 294 N HN 0.268 nan 8.380 nan 0.000 0.424 295 L N 0.546 121.810 121.223 0.068 0.000 2.079 295 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 295 L C 2.321 179.208 176.870 0.027 0.000 1.081 295 L CA 1.137 56.019 54.840 0.071 0.000 0.752 295 L CB -0.465 41.662 42.059 0.114 0.000 0.896 295 L HN 0.143 nan 8.230 nan 0.000 0.433 296 A N -0.072 122.762 122.820 0.022 0.000 1.898 296 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 296 A C 2.532 180.111 177.584 -0.009 0.000 1.181 296 A CA 1.603 53.643 52.037 0.004 0.000 0.620 296 A CB -0.659 18.345 19.000 0.007 0.000 0.819 296 A HN 0.394 nan 8.150 nan 0.000 0.442 297 A N -0.198 122.626 122.820 0.006 0.000 1.933 297 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 297 A C 2.398 179.959 177.584 -0.038 0.000 1.175 297 A CA 2.433 54.480 52.037 0.016 0.000 0.628 297 A CB -1.390 17.647 19.000 0.062 0.000 0.814 297 A HN 0.830 nan 8.150 nan 0.000 0.444 298 T N -2.353 112.121 114.554 -0.134 0.000 3.007 298 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 298 T C 1.268 175.708 174.700 -0.433 0.000 1.107 298 T CA 1.584 63.380 62.100 -0.506 0.000 1.118 298 T CB -0.256 68.248 68.868 -0.607 0.000 0.889 298 T HN 0.634 nan 8.240 nan 0.000 0.506 299 E N 0.434 120.528 120.200 -0.177 0.000 2.472 299 E HA 0.170 4.520 4.350 -0.000 0.000 0.196 299 E C 0.517 177.099 176.600 -0.030 0.000 1.033 299 E CA -0.216 56.122 56.400 -0.103 0.000 0.886 299 E CB 0.365 30.026 29.700 -0.064 0.000 0.944 299 E HN 0.689 nan 8.360 nan 0.000 0.492 300 E N 0.439 120.635 120.200 -0.006 0.000 2.410 300 E HA 0.190 4.539 4.350 -0.000 0.000 0.255 300 E C 0.471 177.130 176.600 0.100 0.000 1.194 300 E CA -0.158 56.258 56.400 0.027 0.000 0.955 300 E CB 0.631 30.342 29.700 0.018 0.000 0.988 300 E HN 0.113 nan 8.360 nan 0.000 0.461 301 G N 0.757 109.542 108.800 -0.024 0.000 2.531 301 G HA2 0.347 4.307 3.960 -0.000 0.000 0.281 301 G HA3 0.347 4.307 3.960 -0.000 0.000 0.281 301 G C -2.463 172.018 174.900 -0.698 0.000 1.382 301 G CA -1.024 43.926 45.100 -0.250 0.000 1.045 301 G HN 0.292 nan 8.290 nan 0.000 0.533 302 P HA 0.248 nan 4.420 nan 0.000 0.272 302 P C -0.309 177.030 177.300 0.065 0.000 1.230 302 P CA -0.250 62.573 63.100 -0.462 0.000 0.788 302 P CB 0.609 32.193 31.700 -0.194 0.000 0.949 303 L N 0.800 122.277 121.223 0.424 0.000 2.439 303 L HA 0.274 4.614 4.340 -0.000 0.000 0.259 303 L C 1.102 178.105 176.870 0.222 0.000 1.129 303 L CA -0.839 54.214 54.840 0.356 0.000 0.803 303 L CB 0.162 42.457 42.059 0.393 0.000 1.161 303 L HN 0.274 nan 8.230 nan 0.000 0.462 304 E N 2.045 122.371 120.200 0.209 0.000 2.392 304 E HA 0.027 4.377 4.350 -0.000 0.000 0.264 304 E C -1.568 175.022 176.600 -0.016 0.000 1.024 304 E CA -1.448 54.970 56.400 0.029 0.000 0.903 304 E CB 0.640 30.238 29.700 -0.169 0.000 0.963 304 E HN 0.329 nan 8.360 nan 0.000 0.432 305 P HA -0.246 nan 4.420 nan 0.000 0.216 305 P C 1.017 178.300 177.300 -0.028 0.000 1.154 305 P CA 1.900 64.980 63.100 -0.033 0.000 0.865 305 P CB 0.109 31.798 31.700 -0.018 0.000 0.789 306 A N -0.523 122.265 122.820 -0.053 0.000 1.940 306 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 306 A C 2.423 179.980 177.584 -0.046 0.000 1.176 306 A CA 2.030 54.033 52.037 -0.057 0.000 0.631 306 A CB -1.563 17.379 19.000 -0.096 0.000 0.814 306 A HN 0.124 nan 8.150 nan 0.000 0.446 307 V N -0.804 119.087 119.914 -0.038 0.000 2.535 307 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 307 V C 2.511 178.668 176.094 0.105 0.000 1.045 307 V CA 1.496 63.795 62.300 -0.002 0.000 1.058 307 V CB -0.428 31.442 31.823 0.078 0.000 0.689 307 V HN 0.353 nan 8.190 nan 0.000 0.461 308 V N 0.499 120.489 119.914 0.126 0.000 2.332 308 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 308 V C 2.584 178.814 176.094 0.226 0.000 1.055 308 V CA 2.370 64.793 62.300 0.205 0.000 1.038 308 V CB -0.574 31.197 31.823 -0.087 0.000 0.651 308 V HN 0.641 nan 8.190 nan 0.000 0.450 309 E N 0.955 121.221 120.200 0.110 0.000 2.072 309 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 309 E C 2.097 178.753 176.600 0.092 0.000 0.985 309 E CA 1.631 58.090 56.400 0.099 0.000 0.801 309 E CB -0.505 29.224 29.700 0.048 0.000 0.750 309 E HN 0.497 nan 8.360 nan 0.000 0.452 310 A N -0.259 122.580 122.820 0.033 0.000 1.933 310 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 310 A C 2.026 179.598 177.584 -0.019 0.000 1.175 310 A CA 1.375 53.390 52.037 -0.037 0.000 0.628 310 A CB -0.916 18.001 19.000 -0.138 0.000 0.814 310 A HN 0.369 nan 8.150 nan 0.000 0.444 311 F N 0.750 120.719 119.950 0.033 0.000 2.216 311 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 311 F C 1.950 177.761 175.800 0.017 0.000 1.085 311 F CA 1.454 59.429 58.000 -0.041 0.000 1.326 311 F CB -0.320 38.601 39.000 -0.132 0.000 1.027 311 F HN 0.248 nan 8.300 nan 0.000 0.497 312 D N -0.533 120.048 120.400 0.301 0.000 2.123 312 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 312 D C 2.204 178.641 176.300 0.228 0.000 0.976 312 D CA 0.964 55.140 54.000 0.294 0.000 0.831 312 D CB -0.526 40.431 40.800 0.260 0.000 0.974 312 D HN 0.311 nan 8.370 nan 0.000 0.469 313 Q N 0.428 120.311 119.800 0.139 0.000 2.135 313 Q HA -0.114 4.225 4.340 -0.000 0.000 0.204 313 Q C 2.138 178.178 176.000 0.067 0.000 0.981 313 Q CA 1.703 57.549 55.803 0.072 0.000 0.856 313 Q CB -0.114 28.645 28.738 0.034 0.000 0.902 313 Q HN 0.241 nan 8.270 nan 0.000 0.425 314 A N 0.595 123.476 122.820 0.101 0.000 1.873 314 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 314 A C 1.774 179.441 177.584 0.139 0.000 1.186 314 A CA 1.053 53.149 52.037 0.099 0.000 0.616 314 A CB -1.215 17.850 19.000 0.109 0.000 0.823 314 A HN 0.753 nan 8.150 nan 0.000 0.442 315 W N 1.272 122.563 121.300 -0.015 0.000 2.335 315 W HA -0.255 4.405 4.660 -0.000 0.000 0.311 315 W C 1.496 178.012 176.519 -0.006 0.000 1.213 315 W CA 1.790 59.115 57.345 -0.034 0.000 1.274 315 W CB -0.347 29.102 29.460 -0.018 0.000 1.148 315 W HN 0.377 nan 8.180 nan 0.000 0.498 316 N N 0.659 119.239 118.700 -0.199 0.000 2.137 316 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 316 N C 1.777 177.108 175.510 -0.298 0.000 1.017 316 N CA 2.366 55.209 53.050 -0.345 0.000 0.859 316 N CB -0.980 37.432 38.487 -0.125 0.000 1.002 316 N HN 0.325 nan 8.380 nan 0.000 0.428 317 M N -0.130 119.366 119.600 -0.173 0.000 2.229 317 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 317 M C 1.775 177.995 176.300 -0.133 0.000 1.063 317 M CA 1.033 56.249 55.300 -0.140 0.000 1.114 317 M CB 0.026 32.595 32.600 -0.052 0.000 1.387 317 M HN 0.106 nan 8.290 nan 0.000 0.420 318 V N -3.908 115.888 119.914 -0.196 0.000 3.661 318 V HA 0.350 4.470 4.120 -0.000 0.000 0.271 318 V C 2.154 178.002 176.094 -0.411 0.000 1.315 318 V CA 0.641 62.801 62.300 -0.234 0.000 1.072 318 V CB -0.779 30.927 31.823 -0.194 0.000 0.830 318 V HN 0.235 nan 8.190 nan 0.000 0.443 319 A N 2.305 124.695 122.820 -0.717 0.000 1.927 319 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 319 A C 2.227 179.591 177.584 -0.368 0.000 1.185 319 A CA 2.483 53.914 52.037 -1.009 0.000 0.639 319 A CB -1.245 17.027 19.000 -1.212 0.000 0.820 319 A HN 0.981 nan 8.150 nan 0.000 0.451 320 H N 0.179 119.073 119.070 -0.294 0.000 2.521 320 H HA -0.020 4.536 4.556 -0.000 0.000 0.286 320 H C 0.796 176.084 175.328 -0.066 0.000 1.034 320 H CA 1.356 57.316 56.048 -0.147 0.000 1.278 320 H CB -0.307 29.372 29.762 -0.139 0.000 1.386 320 H HN 0.759 nan 8.280 nan 0.000 0.567 321 E N 0.071 119.889 120.200 -0.637 0.000 2.789 321 E HA 0.203 4.553 4.350 -0.000 0.000 0.208 321 E C -0.432 176.082 176.600 -0.143 0.000 0.988 321 E CA -0.547 55.645 56.400 -0.347 0.000 1.092 321 E CB -0.612 28.855 29.700 -0.389 0.000 1.066 321 E HN 0.157 nan 8.360 nan 0.000 0.465 322 C N 3.583 122.842 119.300 -0.068 0.000 2.642 322 C HA 0.197 4.657 4.460 -0.000 0.000 0.420 322 C C -1.630 173.382 174.990 0.037 0.000 1.349 322 C CA -1.292 57.776 59.018 0.084 0.000 1.821 322 C CB -0.047 27.853 27.740 0.268 0.000 2.637 322 C HN 0.445 nan 8.230 nan 0.000 0.605 323 P HA 0.162 nan 4.420 nan 0.000 0.274 323 P C -0.864 176.378 177.300 -0.097 0.000 1.231 323 P CA -0.110 62.943 63.100 -0.080 0.000 0.790 323 P CB 0.457 32.057 31.700 -0.167 0.000 0.951 324 N N 0.895 119.440 118.700 -0.258 0.000 2.497 324 N HA 0.021 4.761 4.740 -0.000 0.000 0.271 324 N C 1.076 176.343 175.510 -0.404 0.000 1.142 324 N CA -0.139 52.575 53.050 -0.560 0.000 0.965 324 N CB 0.018 37.817 38.487 -1.146 0.000 1.077 324 N HN 0.520 nan 8.380 nan 0.000 0.462 325 Y N 0.993 121.161 120.300 -0.220 0.000 2.571 325 Y HA 0.111 4.661 4.550 -0.000 0.000 0.294 325 Y C 0.092 176.081 175.900 0.148 0.000 1.141 325 Y CA -0.210 57.917 58.100 0.045 0.000 1.308 325 Y CB -0.442 38.126 38.460 0.180 0.000 1.002 325 Y HN 0.322 nan 8.280 nan 0.000 0.551 326 F N 0.033 119.829 119.950 -0.256 0.000 2.507 326 F HA 0.859 5.386 4.527 -0.000 0.000 0.327 326 F C -0.115 175.659 175.800 -0.043 0.000 1.068 326 F CA -2.119 55.791 58.000 -0.149 0.000 0.965 326 F CB 1.255 40.035 39.000 -0.367 0.000 1.192 326 F HN -0.307 nan 8.300 nan 0.000 0.476 327 R N 0.000 120.639 120.500 0.232 0.000 2.786 327 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 327 R CA 0.000 56.210 56.100 0.183 0.000 0.921 327 R CB 0.000 30.393 30.300 0.154 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535