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 2q1v_1_A DATA FIRST_RESID 0 DATA SEQUENCE FLISILEAIE PEVVYAGYDN SQPDTTNYLL SSLNRLAGKQ MVSVVKWAKA DATA SEQUENCE LPGFRNLHLD DQMTLIQYSW MSLMAFSLGW RSYKHTNGQM LYFAPDLIFN DATA SEQUENCE EERMQQSAMY DLCQGMRQIS QEFVRLQVTY EEFLCMKVLL LLSTVPKDGL DATA SEQUENCE KSQASFDEMR MNYIKELRRA IAXXXNNSSQ NWQRFYQLTK LLDSMHDLVG DATA SEQUENCE GLLQFCFYTF VQSQALSVEF PEMLVEIISD QLPKVMAGMA KPLLFHK 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 0 F HA 0.000 nan 4.527 nan 0.000 0.279 0 F C 0.000 175.797 175.800 -0.005 0.000 0.967 0 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 0 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 1 L N 0.367 121.605 121.223 0.024 0.000 2.093 1 L HA -0.074 4.259 4.340 -0.012 0.000 0.208 1 L C 2.169 178.999 176.870 -0.067 0.000 1.085 1 L CA 1.747 56.544 54.840 -0.072 0.000 0.755 1 L CB -0.253 41.761 42.059 -0.074 0.000 0.904 1 L HN 0.329 nan 8.230 nan 0.000 0.435 2 I N -0.502 120.051 120.570 -0.029 0.000 2.315 2 I HA -0.245 3.918 4.170 -0.012 0.000 0.248 2 I C 2.650 178.736 176.117 -0.051 0.000 1.117 2 I CA 1.724 63.008 61.300 -0.027 0.000 1.404 2 I CB -0.196 37.800 38.000 -0.007 0.000 1.071 2 I HN 0.396 nan 8.210 nan 0.000 0.419 3 S N 0.374 116.034 115.700 -0.068 0.000 2.399 3 S HA -0.153 4.310 4.470 -0.012 0.000 0.231 3 S C 2.100 176.615 174.600 -0.143 0.000 1.022 3 S CA 1.479 59.631 58.200 -0.080 0.000 0.983 3 S CB -1.064 62.093 63.200 -0.071 0.000 0.803 3 S HN 0.541 nan 8.310 nan 0.000 0.480 4 I N 1.303 121.732 120.570 -0.234 0.000 2.315 4 I HA -0.096 4.067 4.170 -0.012 0.000 0.248 4 I C 2.361 178.430 176.117 -0.081 0.000 1.117 4 I CA 0.979 62.157 61.300 -0.205 0.000 1.404 4 I CB -0.403 37.449 38.000 -0.247 0.000 1.071 4 I HN 0.288 nan 8.210 nan 0.000 0.419 5 L N 0.324 121.516 121.223 -0.051 0.000 2.093 5 L HA -0.187 4.146 4.340 -0.012 0.000 0.208 5 L C 2.439 179.315 176.870 0.009 0.000 1.085 5 L CA 1.462 56.299 54.840 -0.005 0.000 0.755 5 L CB -0.615 41.429 42.059 -0.026 0.000 0.904 5 L HN 0.275 nan 8.230 nan 0.000 0.435 6 E N 0.210 120.405 120.200 -0.008 0.000 2.150 6 E HA -0.173 4.170 4.350 -0.012 0.000 0.193 6 E C 2.297 178.956 176.600 0.098 0.000 0.985 6 E CA 1.037 57.479 56.400 0.070 0.000 0.814 6 E CB -0.065 29.700 29.700 0.108 0.000 0.752 6 E HN 0.490 nan 8.360 nan 0.000 0.466 7 A N 1.730 124.578 122.820 0.047 0.000 1.897 7 A HA -0.118 4.195 4.320 -0.012 0.000 0.215 7 A C 2.218 179.844 177.584 0.069 0.000 1.181 7 A CA 1.095 53.159 52.037 0.044 0.000 0.620 7 A CB -0.618 18.381 19.000 -0.003 0.000 0.821 7 A HN 0.376 nan 8.150 nan 0.000 0.443 8 I N -2.570 118.048 120.570 0.079 0.000 3.684 8 I HA 0.182 4.345 4.170 -0.012 0.000 0.304 8 I C 0.543 176.806 176.117 0.243 0.000 1.278 8 I CA 0.018 61.397 61.300 0.132 0.000 1.272 8 I CB -0.255 37.797 38.000 0.087 0.000 1.029 8 I HN 0.095 nan 8.210 nan 0.000 0.458 9 E N 3.926 124.248 120.200 0.203 0.000 2.493 9 E HA 0.158 4.501 4.350 -0.012 0.000 0.255 9 E C -2.113 174.558 176.600 0.118 0.000 0.999 9 E CA -1.666 54.831 56.400 0.160 0.000 0.934 9 E CB 0.116 29.917 29.700 0.168 0.000 0.940 9 E HN 0.245 nan 8.360 nan 0.000 0.473 10 P HA -0.023 nan 4.420 nan 0.000 0.266 10 P C -0.736 176.595 177.300 0.051 0.000 1.193 10 P CA 0.019 63.146 63.100 0.046 0.000 0.770 10 P CB 0.522 32.213 31.700 -0.015 0.000 0.836 11 E N 1.700 121.929 120.200 0.047 0.000 2.345 11 E HA 0.171 4.514 4.350 -0.012 0.000 0.259 11 E C -0.626 175.975 176.600 0.001 0.000 1.117 11 E CA -0.644 55.776 56.400 0.034 0.000 0.913 11 E CB 0.469 30.191 29.700 0.037 0.000 1.057 11 E HN 0.105 nan 8.360 nan 0.000 0.432 12 V N 3.136 123.029 119.914 -0.036 0.000 2.694 12 V HA 0.095 4.208 4.120 -0.012 0.000 0.306 12 V C -0.521 175.454 176.094 -0.199 0.000 1.054 12 V CA 0.070 62.300 62.300 -0.117 0.000 1.161 12 V CB 0.581 32.284 31.823 -0.201 0.000 0.916 12 V HN 0.453 nan 8.190 nan 0.000 0.490 13 V N 8.010 127.824 119.914 -0.167 0.000 2.417 13 V HA 0.424 4.537 4.120 -0.012 0.000 0.291 13 V C -0.627 175.374 176.094 -0.155 0.000 1.024 13 V CA -0.612 61.621 62.300 -0.111 0.000 0.861 13 V CB 1.421 33.239 31.823 -0.007 0.000 0.985 13 V HN 0.803 nan 8.190 nan 0.000 0.436 14 Y N 2.056 122.378 120.300 0.036 0.000 2.320 14 Y HA 0.519 5.062 4.550 -0.011 0.000 0.324 14 Y C 1.223 177.137 175.900 0.024 0.000 1.190 14 Y CA -0.003 58.112 58.100 0.024 0.000 1.215 14 Y CB 1.570 40.046 38.460 0.027 0.000 1.221 14 Y HN 0.652 nan 8.280 nan 0.000 0.486 15 A N 1.753 124.693 122.820 0.199 0.000 1.970 15 A HA 0.266 4.579 4.320 -0.012 0.000 0.216 15 A C 1.812 179.473 177.584 0.129 0.000 1.170 15 A CA 0.972 53.080 52.037 0.117 0.000 0.645 15 A CB -1.070 17.972 19.000 0.069 0.000 0.816 15 A HN 1.493 nan 8.150 nan 0.000 0.447 16 G N -2.205 106.686 108.800 0.152 0.000 2.160 16 G HA2 -0.311 3.642 3.960 -0.012 0.000 0.244 16 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.244 16 G C 0.021 174.997 174.900 0.127 0.000 1.022 16 G CA 0.280 45.442 45.100 0.102 0.000 0.741 16 G HN 1.013 nan 8.290 nan 0.000 0.508 17 Y N 1.275 121.589 120.300 0.023 0.000 2.411 17 Y HA 0.475 5.018 4.550 -0.012 0.000 0.333 17 Y C 0.203 176.155 175.900 0.086 0.000 1.186 17 Y CA -0.360 57.760 58.100 0.033 0.000 1.381 17 Y CB 1.150 39.610 38.460 0.001 0.000 1.273 17 Y HN 0.136 nan 8.280 nan 0.000 0.546 18 D N 4.813 124.916 120.400 -0.495 0.000 2.472 18 D HA 0.069 4.702 4.640 -0.012 0.000 0.234 18 D C 0.196 176.081 176.300 -0.692 0.000 1.088 18 D CA -0.291 53.467 54.000 -0.404 0.000 0.882 18 D CB 0.149 40.850 40.800 -0.165 0.000 1.037 18 D HN 0.737 nan 8.370 nan 0.000 0.520 19 N N 1.649 120.027 118.700 -0.536 0.000 2.585 19 N HA -0.168 4.565 4.740 -0.012 0.000 0.188 19 N C 1.400 176.831 175.510 -0.131 0.000 1.102 19 N CA 1.162 54.062 53.050 -0.250 0.000 0.920 19 N CB 0.196 38.722 38.487 0.064 0.000 0.963 19 N HN 0.316 nan 8.380 nan 0.000 0.447 20 S N -1.588 114.014 115.700 -0.163 0.000 2.522 20 S HA 0.039 4.502 4.470 -0.012 0.000 0.227 20 S C 0.581 175.093 174.600 -0.147 0.000 0.986 20 S CA 0.025 58.154 58.200 -0.118 0.000 0.929 20 S CB -0.031 63.105 63.200 -0.107 0.000 0.769 20 S HN 0.121 nan 8.310 nan 0.000 0.529 21 Q N 2.072 121.735 119.800 -0.228 0.000 2.227 21 Q HA 0.498 4.831 4.340 -0.012 0.000 0.245 21 Q C -2.730 173.167 176.000 -0.171 0.000 0.926 21 Q CA -2.358 53.255 55.803 -0.316 0.000 0.895 21 Q CB 0.228 28.514 28.738 -0.754 0.000 1.230 21 Q HN 0.195 nan 8.270 nan 0.000 0.450 22 P HA 0.020 nan 4.420 nan 0.000 0.268 22 P C -0.676 176.679 177.300 0.092 0.000 1.205 22 P CA 0.002 63.089 63.100 -0.022 0.000 0.771 22 P CB 0.462 32.140 31.700 -0.037 0.000 0.858 23 D N 1.485 121.968 120.400 0.137 0.000 2.713 23 D HA 0.054 4.687 4.640 -0.012 0.000 0.229 23 D C 0.522 176.902 176.300 0.132 0.000 1.136 23 D CA 0.256 54.374 54.000 0.195 0.000 1.010 23 D CB -0.463 40.402 40.800 0.108 0.000 1.084 23 D HN 0.325 nan 8.370 nan 0.000 0.495 24 T N -2.982 111.669 114.554 0.161 0.000 2.816 24 T HA 0.135 4.478 4.350 -0.012 0.000 0.282 24 T C 1.672 176.455 174.700 0.139 0.000 0.993 24 T CA -0.497 61.676 62.100 0.122 0.000 0.994 24 T CB 1.283 70.216 68.868 0.109 0.000 1.025 24 T HN -0.009 nan 8.240 nan 0.000 0.529 25 T N 1.717 116.343 114.554 0.120 0.000 2.720 25 T HA -0.132 4.211 4.350 -0.012 0.000 0.268 25 T C 1.914 176.697 174.700 0.137 0.000 1.037 25 T CA 1.974 64.155 62.100 0.134 0.000 1.144 25 T CB -0.673 68.283 68.868 0.147 0.000 0.864 25 T HN 0.731 nan 8.240 nan 0.000 0.444 26 N N 0.397 119.177 118.700 0.134 0.000 2.069 26 N HA -0.130 4.603 4.740 -0.012 0.000 0.191 26 N C 1.572 177.175 175.510 0.154 0.000 1.031 26 N CA 1.217 54.341 53.050 0.125 0.000 0.852 26 N CB -0.392 38.164 38.487 0.115 0.000 1.018 26 N HN 0.382 nan 8.380 nan 0.000 0.423 27 Y N 1.114 121.444 120.300 0.051 0.000 2.220 27 Y HA 0.080 4.623 4.550 -0.011 0.000 0.291 27 Y C 1.804 177.759 175.900 0.091 0.000 1.129 27 Y CA 0.948 59.085 58.100 0.062 0.000 1.161 27 Y CB -0.341 38.159 38.460 0.067 0.000 0.997 27 Y HN 0.002 nan 8.280 nan 0.000 0.522 28 L N -0.738 120.507 121.223 0.036 0.000 2.017 28 L HA -0.263 4.070 4.340 -0.012 0.000 0.208 28 L C 2.433 179.269 176.870 -0.056 0.000 1.073 28 L CA 1.394 56.219 54.840 -0.025 0.000 0.745 28 L CB -0.691 41.414 42.059 0.076 0.000 0.894 28 L HN 0.237 nan 8.230 nan 0.000 0.432 29 L N -1.225 119.991 121.223 -0.011 0.000 2.056 29 L HA -0.163 4.170 4.340 -0.012 0.000 0.207 29 L C 2.683 179.440 176.870 -0.188 0.000 1.078 29 L CA 1.037 55.834 54.840 -0.073 0.000 0.749 29 L CB -0.564 41.490 42.059 -0.007 0.000 0.901 29 L HN 0.202 nan 8.230 nan 0.000 0.433 30 S N -0.530 115.079 115.700 -0.151 0.000 2.382 30 S HA -0.144 4.319 4.470 -0.012 0.000 0.228 30 S C 2.225 176.708 174.600 -0.195 0.000 1.027 30 S CA 1.390 59.487 58.200 -0.172 0.000 0.991 30 S CB -0.076 63.097 63.200 -0.045 0.000 0.823 30 S HN 0.336 nan 8.310 nan 0.000 0.469 31 S N 1.655 117.201 115.700 -0.256 0.000 2.368 31 S HA 0.094 4.557 4.470 -0.012 0.000 0.224 31 S C 1.783 176.253 174.600 -0.217 0.000 1.029 31 S CA 0.788 58.833 58.200 -0.258 0.000 0.988 31 S CB -0.351 62.631 63.200 -0.364 0.000 0.838 31 S HN 0.371 nan 8.310 nan 0.000 0.462 32 L N 1.632 122.689 121.223 -0.277 0.000 2.093 32 L HA -0.104 4.229 4.340 -0.012 0.000 0.208 32 L C 2.093 178.827 176.870 -0.227 0.000 1.085 32 L CA 0.829 55.463 54.840 -0.344 0.000 0.755 32 L CB -0.602 41.155 42.059 -0.502 0.000 0.904 32 L HN 0.265 nan 8.230 nan 0.000 0.435 33 N N 0.133 118.686 118.700 -0.245 0.000 2.188 33 N HA -0.122 4.611 4.740 -0.012 0.000 0.184 33 N C 1.907 177.339 175.510 -0.130 0.000 1.018 33 N CA 0.980 53.888 53.050 -0.236 0.000 0.858 33 N CB -0.148 38.026 38.487 -0.521 0.000 0.989 33 N HN 0.284 nan 8.380 nan 0.000 0.426 34 R N 0.320 120.751 120.500 -0.115 0.000 2.081 34 R HA -0.060 4.273 4.340 -0.012 0.000 0.235 34 R C 2.044 178.326 176.300 -0.029 0.000 1.131 34 R CA 0.695 56.764 56.100 -0.051 0.000 0.960 34 R CB -0.427 29.853 30.300 -0.034 0.000 0.856 34 R HN 0.134 nan 8.270 nan 0.000 0.436 35 L N 0.766 121.963 121.223 -0.043 0.000 2.046 35 L HA -0.100 4.233 4.340 -0.012 0.000 0.208 35 L C 2.193 179.070 176.870 0.011 0.000 1.077 35 L CA 1.991 56.826 54.840 -0.010 0.000 0.747 35 L CB -0.641 41.398 42.059 -0.032 0.000 0.896 35 L HN 0.104 nan 8.230 nan 0.000 0.432 36 A N -0.368 122.454 122.820 0.002 0.000 1.908 36 A HA -0.084 4.229 4.320 -0.012 0.000 0.218 36 A C 2.359 179.936 177.584 -0.012 0.000 1.181 36 A CA 1.597 53.658 52.037 0.040 0.000 0.627 36 A CB -1.636 17.407 19.000 0.071 0.000 0.818 36 A HN 0.546 nan 8.150 nan 0.000 0.445 37 G N -0.298 108.484 108.800 -0.031 0.000 2.418 37 G HA2 -0.237 3.716 3.960 -0.012 0.000 0.217 37 G HA3 -0.237 3.716 3.960 -0.012 0.000 0.217 37 G C 1.677 176.568 174.900 -0.015 0.000 1.158 37 G CA 1.124 46.200 45.100 -0.040 0.000 0.771 37 G HN 0.598 nan 8.290 nan 0.000 0.545 38 K N -0.036 120.369 120.400 0.008 0.000 2.097 38 K HA -0.033 4.280 4.320 -0.012 0.000 0.205 38 K C 2.668 179.285 176.600 0.028 0.000 1.050 38 K CA 1.064 57.366 56.287 0.025 0.000 0.938 38 K CB -0.160 32.364 32.500 0.041 0.000 0.718 38 K HN 0.319 nan 8.250 nan 0.000 0.442 39 Q N 0.193 120.012 119.800 0.033 0.000 2.167 39 Q HA -0.140 4.193 4.340 -0.012 0.000 0.202 39 Q C 2.102 178.126 176.000 0.040 0.000 0.970 39 Q CA 1.138 56.967 55.803 0.044 0.000 0.855 39 Q CB -0.068 28.713 28.738 0.072 0.000 0.911 39 Q HN 0.202 nan 8.270 nan 0.000 0.438 40 M N 0.061 119.670 119.600 0.016 0.000 2.108 40 M HA -0.158 4.315 4.480 -0.012 0.000 0.261 40 M C 1.898 178.209 176.300 0.018 0.000 1.066 40 M CA 1.396 56.693 55.300 -0.005 0.000 1.107 40 M CB -0.253 32.288 32.600 -0.099 0.000 1.356 40 M HN -0.006 nan 8.290 nan 0.000 0.406 41 V N -0.623 119.301 119.914 0.017 0.000 2.287 41 V HA -0.294 3.819 4.120 -0.012 0.000 0.248 41 V C 2.320 178.447 176.094 0.054 0.000 1.053 41 V CA 2.168 64.487 62.300 0.032 0.000 1.027 41 V CB -1.165 30.676 31.823 0.030 0.000 0.646 41 V HN 0.533 nan 8.190 nan 0.000 0.447 42 S N -0.314 115.419 115.700 0.054 0.000 2.368 42 S HA -0.157 4.306 4.470 -0.012 0.000 0.225 42 S C 2.012 176.674 174.600 0.103 0.000 1.030 42 S CA 1.452 59.692 58.200 0.067 0.000 0.999 42 S CB -0.220 63.003 63.200 0.038 0.000 0.844 42 S HN 0.382 nan 8.310 nan 0.000 0.459 43 V N 1.572 121.539 119.914 0.088 0.000 2.295 43 V HA -0.148 3.965 4.120 -0.012 0.000 0.246 43 V C 2.323 178.557 176.094 0.233 0.000 1.049 43 V CA 1.488 63.878 62.300 0.149 0.000 1.024 43 V CB -0.743 31.151 31.823 0.117 0.000 0.648 43 V HN 0.341 nan 8.190 nan 0.000 0.447 44 V N 0.063 120.059 119.914 0.136 0.000 2.295 44 V HA -0.300 3.813 4.120 -0.012 0.000 0.246 44 V C 2.415 178.564 176.094 0.091 0.000 1.049 44 V CA 2.408 64.768 62.300 0.101 0.000 1.024 44 V CB -0.745 31.124 31.823 0.075 0.000 0.648 44 V HN 0.576 nan 8.190 nan 0.000 0.447 45 K N -1.052 119.411 120.400 0.105 0.000 2.103 45 K HA -0.281 4.032 4.320 -0.012 0.000 0.207 45 K C 2.030 178.696 176.600 0.110 0.000 1.048 45 K CA 2.172 58.515 56.287 0.094 0.000 0.930 45 K CB -0.310 32.247 32.500 0.094 0.000 0.716 45 K HN 0.603 nan 8.250 nan 0.000 0.444 46 W N 1.114 122.378 121.300 -0.060 0.000 2.378 46 W HA -0.134 4.518 4.660 -0.012 0.000 0.313 46 W C 1.988 178.402 176.519 -0.174 0.000 1.197 46 W CA 2.227 59.516 57.345 -0.094 0.000 1.304 46 W CB -0.629 28.776 29.460 -0.091 0.000 1.148 46 W HN 0.146 nan 8.180 nan 0.000 0.494 47 A N 0.892 123.527 122.820 -0.309 0.000 1.917 47 A HA -0.268 4.045 4.320 -0.012 0.000 0.219 47 A C 1.945 179.117 177.584 -0.685 0.000 1.182 47 A CA 2.294 53.764 52.037 -0.944 0.000 0.633 47 A CB -0.846 17.591 19.000 -0.938 0.000 0.819 47 A HN 0.438 nan 8.150 nan 0.000 0.448 48 K N -0.549 119.736 120.400 -0.192 0.000 2.283 48 K HA 0.027 4.340 4.320 -0.012 0.000 0.202 48 K C 1.789 178.379 176.600 -0.015 0.000 1.048 48 K CA 0.922 57.244 56.287 0.058 0.000 0.948 48 K CB -0.195 32.352 32.500 0.079 0.000 0.742 48 K HN 0.457 nan 8.250 nan 0.000 0.458 49 A N 0.788 123.529 122.820 -0.131 0.000 2.275 49 A HA 0.140 4.453 4.320 -0.012 0.000 0.212 49 A C 0.648 178.122 177.584 -0.183 0.000 1.201 49 A CA -0.153 51.816 52.037 -0.114 0.000 0.843 49 A CB 0.023 18.974 19.000 -0.081 0.000 0.873 49 A HN 0.102 nan 8.150 nan 0.000 0.492 50 L N 1.544 122.575 121.223 -0.319 0.000 2.418 50 L HA 0.191 4.524 4.340 -0.012 0.000 0.274 50 L C -2.324 174.517 176.870 -0.048 0.000 1.135 50 L CA -1.842 52.809 54.840 -0.316 0.000 0.870 50 L CB 0.831 42.518 42.059 -0.620 0.000 1.154 50 L HN 0.044 nan 8.230 nan 0.000 0.462 51 P HA 0.007 nan 4.420 nan 0.000 0.257 51 P C 0.722 178.104 177.300 0.136 0.000 1.189 51 P CA 0.837 63.980 63.100 0.071 0.000 0.780 51 P CB 0.616 32.344 31.700 0.046 0.000 0.772 52 G N 2.921 111.783 108.800 0.103 0.000 2.284 52 G HA2 -0.349 3.604 3.960 -0.012 0.000 0.216 52 G HA3 -0.349 3.604 3.960 -0.012 0.000 0.216 52 G C 0.873 175.853 174.900 0.132 0.000 1.009 52 G CA 0.003 45.170 45.100 0.112 0.000 0.625 52 G HN 0.448 nan 8.290 nan 0.000 0.501 53 F N 2.479 122.419 119.950 -0.016 0.000 2.102 53 F HA 0.082 4.602 4.527 -0.011 0.000 0.298 53 F C 2.754 178.548 175.800 -0.010 0.000 1.105 53 F CA 2.258 60.240 58.000 -0.031 0.000 1.239 53 F CB -0.075 38.857 39.000 -0.113 0.000 0.991 53 F HN 0.085 nan 8.300 nan 0.000 0.474 54 R N 0.548 121.081 120.500 0.055 0.000 2.127 54 R HA -0.160 4.173 4.340 -0.012 0.000 0.238 54 R C 1.638 177.896 176.300 -0.070 0.000 1.134 54 R CA 1.251 57.335 56.100 -0.027 0.000 0.975 54 R CB -1.350 28.965 30.300 0.025 0.000 0.865 54 R HN 0.358 nan 8.270 nan 0.000 0.447 55 N N 0.624 119.302 118.700 -0.036 0.000 2.443 55 N HA -0.054 4.679 4.740 -0.012 0.000 0.184 55 N C 0.704 176.191 175.510 -0.038 0.000 1.037 55 N CA 0.543 53.580 53.050 -0.022 0.000 0.896 55 N CB -0.055 38.436 38.487 0.006 0.000 0.959 55 N HN 0.185 nan 8.380 nan 0.000 0.442 56 L N 0.161 121.320 121.223 -0.106 0.000 2.439 56 L HA 0.141 4.474 4.340 -0.012 0.000 0.261 56 L C 1.215 178.031 176.870 -0.090 0.000 1.153 56 L CA -0.593 54.190 54.840 -0.095 0.000 0.808 56 L CB 0.570 42.518 42.059 -0.186 0.000 1.126 56 L HN 0.264 nan 8.230 nan 0.000 0.460 57 H N 1.422 120.423 119.070 -0.115 0.000 2.836 57 H HA -0.015 4.535 4.556 -0.008 0.000 0.368 57 H C 0.668 175.919 175.328 -0.128 0.000 1.164 57 H CA -0.462 55.528 56.048 -0.097 0.000 1.425 57 H CB 1.123 30.843 29.762 -0.070 0.000 1.414 57 H HN 0.443 nan 8.280 nan 0.000 0.614 58 L N 2.734 123.517 121.223 -0.733 0.000 2.131 58 L HA -0.169 4.164 4.340 -0.012 0.000 0.210 58 L C 1.880 178.579 176.870 -0.284 0.000 1.092 58 L CA 1.390 55.955 54.840 -0.459 0.000 0.759 58 L CB -0.907 40.894 42.059 -0.431 0.000 0.903 58 L HN 0.715 nan 8.230 nan 0.000 0.435 59 D N -0.291 119.978 120.400 -0.218 0.000 2.183 59 D HA -0.141 4.492 4.640 -0.012 0.000 0.203 59 D C 1.618 177.930 176.300 0.021 0.000 0.969 59 D CA 0.806 54.820 54.000 0.023 0.000 0.842 59 D CB 0.183 41.105 40.800 0.205 0.000 0.957 59 D HN 0.335 nan 8.370 nan 0.000 0.484 60 D N 0.904 121.322 120.400 0.030 0.000 2.123 60 D HA -0.093 4.540 4.640 -0.012 0.000 0.200 60 D C 2.127 178.391 176.300 -0.059 0.000 0.976 60 D CA 0.650 54.639 54.000 -0.019 0.000 0.831 60 D CB -0.139 40.648 40.800 -0.021 0.000 0.974 60 D HN 0.313 nan 8.370 nan 0.000 0.469 61 Q N 0.061 119.754 119.800 -0.178 0.000 2.084 61 Q HA -0.124 4.209 4.340 -0.012 0.000 0.202 61 Q C 2.235 178.311 176.000 0.128 0.000 0.978 61 Q CA 1.029 56.707 55.803 -0.209 0.000 0.844 61 Q CB -0.127 28.367 28.738 -0.405 0.000 0.898 61 Q HN 0.289 nan 8.270 nan 0.000 0.426 62 M N 0.161 119.781 119.600 0.034 0.000 2.099 62 M HA -0.165 4.308 4.480 -0.012 0.000 0.262 62 M C 1.788 178.097 176.300 0.015 0.000 1.067 62 M CA 1.560 56.883 55.300 0.039 0.000 1.124 62 M CB -0.024 32.568 32.600 -0.014 0.000 1.353 62 M HN 0.098 nan 8.290 nan 0.000 0.410 63 T N 1.660 116.199 114.554 -0.025 0.000 2.746 63 T HA -0.127 4.216 4.350 -0.012 0.000 0.267 63 T C 1.763 176.454 174.700 -0.016 0.000 1.039 63 T CA 1.578 63.606 62.100 -0.120 0.000 1.142 63 T CB -0.421 68.402 68.868 -0.075 0.000 0.866 63 T HN 0.386 nan 8.240 nan 0.000 0.444 64 L N 0.194 121.500 121.223 0.138 0.000 2.017 64 L HA -0.052 4.281 4.340 -0.012 0.000 0.208 64 L C 2.492 179.529 176.870 0.278 0.000 1.073 64 L CA 1.272 56.268 54.840 0.261 0.000 0.745 64 L CB -0.568 41.702 42.059 0.353 0.000 0.894 64 L HN 0.270 nan 8.230 nan 0.000 0.432 65 I N -0.066 120.665 120.570 0.268 0.000 2.179 65 I HA -0.331 3.832 4.170 -0.012 0.000 0.242 65 I C 2.798 179.095 176.117 0.300 0.000 1.088 65 I CA 1.621 63.078 61.300 0.261 0.000 1.357 65 I CB -0.392 37.738 38.000 0.217 0.000 1.051 65 I HN 0.442 nan 8.210 nan 0.000 0.409 66 Q N -0.050 119.869 119.800 0.199 0.000 2.224 66 Q HA -0.215 4.118 4.340 -0.012 0.000 0.203 66 Q C 1.865 178.078 176.000 0.355 0.000 0.970 66 Q CA 1.581 57.537 55.803 0.256 0.000 0.865 66 Q CB -0.449 28.297 28.738 0.013 0.000 0.922 66 Q HN 0.437 nan 8.270 nan 0.000 0.445 67 Y N 1.328 121.765 120.300 0.228 0.000 2.420 67 Y HA 0.060 4.602 4.550 -0.014 0.000 0.292 67 Y C 2.190 178.139 175.900 0.082 0.000 1.119 67 Y CA 0.595 58.783 58.100 0.146 0.000 1.229 67 Y CB 0.457 38.980 38.460 0.104 0.000 1.026 67 Y HN 0.397 nan 8.280 nan 0.000 0.554 68 S N -0.913 114.953 115.700 0.276 0.000 2.603 68 S HA -0.020 4.443 4.470 -0.012 0.000 0.232 68 S C 1.620 176.280 174.600 0.099 0.000 1.016 68 S CA -0.464 57.817 58.200 0.136 0.000 0.976 68 S CB -1.062 62.234 63.200 0.160 0.000 0.921 68 S HN 0.578 nan 8.310 nan 0.000 0.516 69 W N 1.255 122.622 121.300 0.112 0.000 2.338 69 W HA -0.154 4.498 4.660 -0.013 0.000 0.304 69 W C 1.517 178.077 176.519 0.068 0.000 1.212 69 W CA 1.122 58.517 57.345 0.083 0.000 1.264 69 W CB -0.977 28.530 29.460 0.079 0.000 1.142 69 W HN 0.430 nan 8.180 nan 0.000 0.512 70 M N 2.139 121.213 119.600 -0.878 0.000 2.117 70 M HA -0.149 4.324 4.480 -0.012 0.000 0.262 70 M C 2.658 178.790 176.300 -0.279 0.000 1.065 70 M CA 2.561 57.373 55.300 -0.813 0.000 1.114 70 M CB -0.942 31.029 32.600 -1.048 0.000 1.361 70 M HN 0.023 nan 8.290 nan 0.000 0.408 71 S N -0.285 115.291 115.700 -0.208 0.000 2.368 71 S HA -0.087 4.376 4.470 -0.012 0.000 0.225 71 S C 1.874 176.471 174.600 -0.005 0.000 1.030 71 S CA 1.377 59.512 58.200 -0.109 0.000 0.999 71 S CB -0.440 62.679 63.200 -0.136 0.000 0.844 71 S HN 0.580 nan 8.310 nan 0.000 0.459 72 L N 0.596 121.831 121.223 0.019 0.000 2.017 72 L HA -0.125 4.208 4.340 -0.012 0.000 0.208 72 L C 2.741 179.682 176.870 0.119 0.000 1.073 72 L CA 1.583 56.458 54.840 0.057 0.000 0.745 72 L CB -0.452 41.632 42.059 0.042 0.000 0.894 72 L HN 0.390 nan 8.230 nan 0.000 0.432 73 M N -0.986 118.691 119.600 0.129 0.000 2.175 73 M HA -0.140 4.333 4.480 -0.012 0.000 0.264 73 M C 2.469 178.856 176.300 0.144 0.000 1.063 73 M CA 1.663 57.056 55.300 0.156 0.000 1.119 73 M CB -0.427 32.308 32.600 0.225 0.000 1.377 73 M HN 0.310 nan 8.290 nan 0.000 0.415 74 A N -0.169 122.716 122.820 0.109 0.000 1.930 74 A HA -0.160 4.153 4.320 -0.012 0.000 0.217 74 A C 1.947 179.628 177.584 0.162 0.000 1.175 74 A CA 1.195 53.282 52.037 0.085 0.000 0.627 74 A CB -0.819 18.196 19.000 0.026 0.000 0.815 74 A HN 0.464 nan 8.150 nan 0.000 0.443 75 F N 1.127 121.117 119.950 0.067 0.000 2.146 75 F HA -0.092 4.429 4.527 -0.010 0.000 0.298 75 F C 2.585 178.619 175.800 0.390 0.000 1.096 75 F CA 1.671 59.785 58.000 0.191 0.000 1.275 75 F CB -0.346 38.751 39.000 0.161 0.000 1.008 75 F HN 0.191 nan 8.300 nan 0.000 0.480 76 S N 0.455 116.386 115.700 0.385 0.000 2.383 76 S HA -0.147 4.316 4.470 -0.012 0.000 0.227 76 S C 1.920 176.646 174.600 0.211 0.000 1.026 76 S CA 1.131 59.541 58.200 0.350 0.000 0.981 76 S CB -0.621 62.733 63.200 0.256 0.000 0.818 76 S HN 0.404 nan 8.310 nan 0.000 0.472 77 L N 2.316 123.614 121.223 0.125 0.000 2.046 77 L HA 0.012 4.345 4.340 -0.012 0.000 0.208 77 L C 2.197 179.062 176.870 -0.008 0.000 1.077 77 L CA 2.151 56.989 54.840 -0.003 0.000 0.747 77 L CB -1.337 40.643 42.059 -0.132 0.000 0.896 77 L HN 0.275 nan 8.230 nan 0.000 0.432 78 G N -0.910 107.912 108.800 0.038 0.000 2.442 78 G HA2 -0.328 3.625 3.960 -0.012 0.000 0.219 78 G HA3 -0.328 3.625 3.960 -0.012 0.000 0.219 78 G C 1.490 176.571 174.900 0.302 0.000 1.141 78 G CA 0.728 45.855 45.100 0.045 0.000 0.763 78 G HN 0.663 nan 8.290 nan 0.000 0.554 79 W N 1.537 122.887 121.300 0.084 0.000 2.379 79 W HA -0.044 4.609 4.660 -0.011 0.000 0.307 79 W C 2.602 178.976 176.519 -0.242 0.000 1.200 79 W CA 1.141 58.295 57.345 -0.318 0.000 1.297 79 W CB -0.103 28.650 29.460 -1.178 0.000 1.140 79 W HN 0.166 nan 8.180 nan 0.000 0.507 80 R N 0.283 120.706 120.500 -0.127 0.000 2.091 80 R HA -0.139 4.194 4.340 -0.012 0.000 0.238 80 R C 2.411 178.580 176.300 -0.218 0.000 1.136 80 R CA 2.030 58.023 56.100 -0.177 0.000 0.959 80 R CB -0.784 29.570 30.300 0.090 0.000 0.856 80 R HN 0.054 nan 8.270 nan 0.000 0.437 81 S N 0.239 115.884 115.700 -0.092 0.000 2.399 81 S HA -0.166 4.297 4.470 -0.012 0.000 0.231 81 S C 1.537 176.080 174.600 -0.096 0.000 1.022 81 S CA 1.104 59.267 58.200 -0.061 0.000 0.983 81 S CB -0.327 62.839 63.200 -0.058 0.000 0.803 81 S HN 0.394 nan 8.310 nan 0.000 0.480 82 Y N 2.793 122.920 120.300 -0.287 0.000 2.153 82 Y HA -0.025 4.518 4.550 -0.011 0.000 0.289 82 Y C 1.877 177.464 175.900 -0.521 0.000 1.127 82 Y CA 1.320 59.217 58.100 -0.339 0.000 1.131 82 Y CB -0.421 37.858 38.460 -0.301 0.000 0.995 82 Y HN -0.049 nan 8.280 nan 0.000 0.505 83 K N -0.412 119.323 120.400 -1.109 0.000 2.148 83 K HA -0.120 4.193 4.320 -0.012 0.000 0.204 83 K C 1.950 177.979 176.600 -0.951 0.000 1.050 83 K CA 1.589 57.099 56.287 -1.295 0.000 0.942 83 K CB -0.600 30.993 32.500 -1.511 0.000 0.724 83 K HN 0.564 nan 8.250 nan 0.000 0.446 84 H N -0.479 118.213 119.070 -0.629 0.000 2.486 84 H HA 0.067 4.616 4.556 -0.012 0.000 0.287 84 H C 1.288 176.440 175.328 -0.295 0.000 1.010 84 H CA 1.677 57.413 56.048 -0.520 0.000 1.324 84 H CB 0.586 29.818 29.762 -0.883 0.000 1.446 84 H HN 0.307 nan 8.280 nan 0.000 0.537 85 T N -2.674 111.807 114.554 -0.121 0.000 3.170 85 T HA 0.078 4.421 4.350 -0.012 0.000 0.288 85 T C 0.371 175.035 174.700 -0.060 0.000 0.992 85 T CA 0.007 62.078 62.100 -0.049 0.000 0.909 85 T CB -0.225 68.655 68.868 0.020 0.000 1.133 85 T HN 0.130 nan 8.240 nan 0.000 0.530 86 N N 1.175 119.811 118.700 -0.106 0.000 2.725 86 N HA -0.177 4.556 4.740 -0.012 0.000 0.249 86 N C 1.053 176.581 175.510 0.031 0.000 1.103 86 N CA 1.659 54.691 53.050 -0.031 0.000 0.707 86 N CB -1.505 36.959 38.487 -0.039 0.000 1.043 86 N HN 1.347 nan 8.380 nan 0.000 0.553 87 G N -2.044 106.767 108.800 0.019 0.000 2.143 87 G HA2 -0.337 3.616 3.960 -0.012 0.000 0.249 87 G HA3 -0.337 3.616 3.960 -0.012 0.000 0.249 87 G C 0.680 175.571 174.900 -0.015 0.000 0.981 87 G CA 0.604 45.705 45.100 0.002 0.000 0.665 87 G HN 0.482 nan 8.290 nan 0.000 0.528 88 Q N -0.877 118.919 119.800 -0.006 0.000 2.204 88 Q HA 0.295 4.628 4.340 -0.012 0.000 0.198 88 Q C 1.696 177.700 176.000 0.007 0.000 0.946 88 Q CA 1.075 56.879 55.803 0.001 0.000 0.859 88 Q CB 0.163 28.906 28.738 0.008 0.000 0.946 88 Q HN 0.722 nan 8.270 nan 0.000 0.474 89 M N 0.114 119.724 119.600 0.016 0.000 2.727 89 M HA 0.413 4.886 4.480 -0.012 0.000 0.300 89 M C -0.842 175.458 176.300 0.001 0.000 1.246 89 M CA -0.732 54.588 55.300 0.034 0.000 0.835 89 M CB 2.164 34.808 32.600 0.073 0.000 1.755 89 M HN -0.129 nan 8.290 nan 0.000 0.473 90 L N 1.592 122.804 121.223 -0.018 0.000 2.259 90 L HA 0.263 4.596 4.340 -0.012 0.000 0.288 90 L C -0.979 175.783 176.870 -0.180 0.000 1.051 90 L CA -0.355 54.349 54.840 -0.228 0.000 0.824 90 L CB 0.147 41.928 42.059 -0.465 0.000 1.206 90 L HN 0.589 nan 8.230 nan 0.000 0.429 91 Y N 3.675 123.817 120.300 -0.262 0.000 2.667 91 Y HA 0.104 4.647 4.550 -0.012 0.000 0.340 91 Y C 0.938 176.727 175.900 -0.184 0.000 1.303 91 Y CA -0.004 58.000 58.100 -0.161 0.000 1.769 91 Y CB -0.223 38.163 38.460 -0.123 0.000 1.804 91 Y HN 0.499 nan 8.280 nan 0.000 0.451 92 F N 1.996 121.865 119.950 -0.134 0.000 2.126 92 F HA -0.075 4.445 4.527 -0.012 0.000 0.299 92 F C 1.501 177.210 175.800 -0.151 0.000 1.096 92 F CA 1.273 59.181 58.000 -0.153 0.000 1.255 92 F CB -0.061 38.781 39.000 -0.265 0.000 0.997 92 F HN 0.400 nan 8.300 nan 0.000 0.479 93 A N -1.959 120.780 122.820 -0.134 0.000 2.610 93 A HA 0.481 4.794 4.320 -0.012 0.000 0.291 93 A C -2.157 175.086 177.584 -0.568 0.000 1.086 93 A CA -1.065 50.841 52.037 -0.218 0.000 0.677 93 A CB 0.383 19.358 19.000 -0.042 0.000 1.278 93 A HN -0.173 nan 8.150 nan 0.000 0.414 94 P HA -0.115 nan 4.420 nan 0.000 0.218 94 P C 0.412 177.632 177.300 -0.134 0.000 1.148 94 P CA 1.835 64.747 63.100 -0.314 0.000 0.822 94 P CB 0.128 31.885 31.700 0.094 0.000 0.784 95 D N -1.815 118.605 120.400 0.034 0.000 2.340 95 D HA 0.081 4.714 4.640 -0.012 0.000 0.217 95 D C 0.126 176.437 176.300 0.019 0.000 1.081 95 D CA 0.017 54.063 54.000 0.077 0.000 0.842 95 D CB -0.165 40.730 40.800 0.158 0.000 0.934 95 D HN 0.095 nan 8.370 nan 0.000 0.511 96 L N 1.113 122.268 121.223 -0.112 0.000 2.492 96 L HA 0.400 4.733 4.340 -0.012 0.000 0.259 96 L C -1.641 175.195 176.870 -0.057 0.000 1.229 96 L CA -0.582 54.155 54.840 -0.172 0.000 0.903 96 L CB 0.867 42.810 42.059 -0.193 0.000 1.114 96 L HN -0.086 nan 8.230 nan 0.000 0.494 97 I N 3.046 123.589 120.570 -0.044 0.000 2.336 97 I HA 0.304 4.467 4.170 -0.012 0.000 0.292 97 I C -0.622 175.643 176.117 0.247 0.000 0.991 97 I CA -0.533 60.794 61.300 0.045 0.000 1.227 97 I CB 1.172 39.148 38.000 -0.040 0.000 1.366 97 I HN 0.280 nan 8.210 nan 0.000 0.466 98 F N 6.328 126.313 119.950 0.058 0.000 2.413 98 F HA 0.217 4.737 4.527 -0.011 0.000 0.359 98 F C 0.708 176.530 175.800 0.036 0.000 1.122 98 F CA -0.807 57.238 58.000 0.075 0.000 1.160 98 F CB 0.192 39.321 39.000 0.215 0.000 1.146 98 F HN 0.519 nan 8.300 nan 0.000 0.514 99 N N 1.408 120.150 118.700 0.071 0.000 2.566 99 N HA 0.155 4.888 4.740 -0.012 0.000 0.299 99 N C 0.960 176.502 175.510 0.053 0.000 1.277 99 N CA -0.519 52.563 53.050 0.054 0.000 0.965 99 N CB 0.142 38.641 38.487 0.020 0.000 1.142 99 N HN 0.329 nan 8.380 nan 0.000 0.596 100 E N -0.219 120.023 120.200 0.070 0.000 2.058 100 E HA -0.204 4.139 4.350 -0.012 0.000 0.194 100 E C 1.223 177.882 176.600 0.098 0.000 0.997 100 E CA 1.611 58.085 56.400 0.123 0.000 0.801 100 E CB -0.234 29.530 29.700 0.107 0.000 0.746 100 E HN 0.656 nan 8.360 nan 0.000 0.450 101 E N -0.236 119.979 120.200 0.024 0.000 2.058 101 E HA -0.145 4.198 4.350 -0.012 0.000 0.194 101 E C 2.218 178.778 176.600 -0.067 0.000 0.997 101 E CA 1.361 57.754 56.400 -0.011 0.000 0.801 101 E CB -0.127 29.558 29.700 -0.025 0.000 0.746 101 E HN 0.165 nan 8.360 nan 0.000 0.450 102 R N -0.238 120.146 120.500 -0.193 0.000 2.092 102 R HA 0.015 4.348 4.340 -0.012 0.000 0.231 102 R C 2.364 178.480 176.300 -0.307 0.000 1.119 102 R CA 1.343 57.156 56.100 -0.478 0.000 0.970 102 R CB -0.206 29.444 30.300 -1.084 0.000 0.864 102 R HN 0.228 nan 8.270 nan 0.000 0.440 103 M N 0.247 119.838 119.600 -0.014 0.000 2.159 103 M HA -0.192 4.281 4.480 -0.012 0.000 0.263 103 M C 2.142 178.628 176.300 0.309 0.000 1.063 103 M CA 1.455 56.891 55.300 0.226 0.000 1.110 103 M CB -0.108 32.574 32.600 0.136 0.000 1.374 103 M HN 0.078 nan 8.290 nan 0.000 0.411 104 Q N 0.246 120.198 119.800 0.254 0.000 2.016 104 Q HA -0.116 4.217 4.340 -0.012 0.000 0.200 104 Q C 2.007 178.066 176.000 0.097 0.000 0.978 104 Q CA 1.248 57.153 55.803 0.170 0.000 0.833 104 Q CB -0.405 28.368 28.738 0.060 0.000 0.895 104 Q HN 0.523 nan 8.270 nan 0.000 0.427 105 Q N 0.221 120.049 119.800 0.047 0.000 2.488 105 Q HA -0.020 4.313 4.340 -0.012 0.000 0.211 105 Q C 1.892 177.937 176.000 0.075 0.000 0.967 105 Q CA 0.921 56.748 55.803 0.041 0.000 0.926 105 Q CB -0.140 28.602 28.738 0.006 0.000 0.992 105 Q HN 0.410 nan 8.270 nan 0.000 0.506 106 S N -0.378 115.387 115.700 0.109 0.000 2.489 106 S HA 0.150 4.613 4.470 -0.012 0.000 0.228 106 S C 1.410 176.124 174.600 0.190 0.000 0.995 106 S CA 0.712 59.025 58.200 0.188 0.000 0.934 106 S CB 0.044 63.444 63.200 0.332 0.000 0.771 106 S HN 0.371 nan 8.310 nan 0.000 0.522 107 A N 0.936 123.841 122.820 0.141 0.000 3.172 107 A HA -0.200 4.113 4.320 -0.012 0.000 0.263 107 A C 0.861 178.433 177.584 -0.021 0.000 1.215 107 A CA 1.363 53.458 52.037 0.097 0.000 1.065 107 A CB -2.711 16.386 19.000 0.162 0.000 1.148 107 A HN 1.272 nan 8.150 nan 0.000 0.904 108 M N -3.757 115.844 119.600 0.002 0.000 3.114 108 M HA 0.559 5.032 4.480 -0.012 0.000 0.386 108 M C 0.516 176.823 176.300 0.010 0.000 1.417 108 M CA -0.273 54.944 55.300 -0.139 0.000 0.785 108 M CB -0.077 32.379 32.600 -0.240 0.000 1.413 108 M HN 0.291 nan 8.290 nan 0.000 0.498 109 Y N 1.732 122.018 120.300 -0.023 0.000 2.151 109 Y HA -0.281 4.262 4.550 -0.012 0.000 0.284 109 Y C 1.696 177.591 175.900 -0.007 0.000 1.166 109 Y CA 2.543 60.650 58.100 0.013 0.000 1.163 109 Y CB 0.113 38.576 38.460 0.004 0.000 0.974 109 Y HN 0.488 nan 8.280 nan 0.000 0.511 110 D N -0.056 120.407 120.400 0.106 0.000 2.117 110 D HA -0.194 4.439 4.640 -0.012 0.000 0.197 110 D C 2.296 178.562 176.300 -0.057 0.000 0.987 110 D CA 1.607 55.624 54.000 0.029 0.000 0.829 110 D CB -0.437 40.373 40.800 0.016 0.000 0.961 110 D HN 0.405 nan 8.370 nan 0.000 0.460 111 L N 0.212 121.389 121.223 -0.076 0.000 2.093 111 L HA -0.148 4.185 4.340 -0.012 0.000 0.208 111 L C 2.651 179.480 176.870 -0.068 0.000 1.085 111 L CA 0.608 55.408 54.840 -0.067 0.000 0.755 111 L CB -0.331 41.693 42.059 -0.059 0.000 0.904 111 L HN 0.120 nan 8.230 nan 0.000 0.435 112 C N -0.592 118.656 119.300 -0.087 0.000 2.429 112 C HA -0.144 4.309 4.460 -0.012 0.000 0.277 112 C C 2.860 177.740 174.990 -0.182 0.000 1.262 112 C CA 0.474 59.429 59.018 -0.105 0.000 1.733 112 C CB -0.668 27.006 27.740 -0.110 0.000 2.010 112 C HN 0.532 nan 8.230 nan 0.000 0.483 113 Q N 0.306 119.961 119.800 -0.242 0.000 2.172 113 Q HA -0.028 4.305 4.340 -0.012 0.000 0.200 113 Q C 2.442 178.370 176.000 -0.120 0.000 0.964 113 Q CA 1.727 57.413 55.803 -0.195 0.000 0.855 113 Q CB -0.788 27.850 28.738 -0.166 0.000 0.918 113 Q HN 0.769 nan 8.270 nan 0.000 0.444 114 G N 0.485 109.225 108.800 -0.100 0.000 2.402 114 G HA2 -0.217 3.736 3.960 -0.012 0.000 0.216 114 G HA3 -0.217 3.736 3.960 -0.012 0.000 0.216 114 G C 1.521 176.362 174.900 -0.098 0.000 1.162 114 G CA 0.554 45.605 45.100 -0.083 0.000 0.777 114 G HN 0.233 nan 8.290 nan 0.000 0.539 115 M N -0.417 119.120 119.600 -0.104 0.000 2.175 115 M HA 0.045 4.518 4.480 -0.012 0.000 0.264 115 M C 2.605 178.814 176.300 -0.153 0.000 1.063 115 M CA 1.001 56.227 55.300 -0.122 0.000 1.119 115 M CB -0.187 32.338 32.600 -0.124 0.000 1.377 115 M HN 0.140 nan 8.290 nan 0.000 0.415 116 R N 0.426 120.836 120.500 -0.149 0.000 2.120 116 R HA -0.149 4.184 4.340 -0.012 0.000 0.234 116 R C 2.023 178.241 176.300 -0.137 0.000 1.123 116 R CA 1.391 57.406 56.100 -0.141 0.000 0.975 116 R CB -0.024 30.201 30.300 -0.125 0.000 0.866 116 R HN 0.477 nan 8.270 nan 0.000 0.446 117 Q N -0.120 119.602 119.800 -0.130 0.000 2.226 117 Q HA -0.145 4.188 4.340 -0.012 0.000 0.204 117 Q C 1.902 177.791 176.000 -0.184 0.000 0.975 117 Q CA 0.898 56.625 55.803 -0.127 0.000 0.866 117 Q CB 0.092 28.770 28.738 -0.100 0.000 0.915 117 Q HN 0.342 nan 8.270 nan 0.000 0.440 118 I N -0.048 120.387 120.570 -0.225 0.000 2.252 118 I HA -0.211 3.952 4.170 -0.012 0.000 0.245 118 I C 2.381 178.167 176.117 -0.551 0.000 1.102 118 I CA 1.112 62.191 61.300 -0.367 0.000 1.385 118 I CB -1.209 36.599 38.000 -0.320 0.000 1.064 118 I HN 0.134 nan 8.210 nan 0.000 0.414 119 S N 0.324 115.815 115.700 -0.348 0.000 2.368 119 S HA -0.221 4.242 4.470 -0.012 0.000 0.225 119 S C 1.908 176.394 174.600 -0.189 0.000 1.030 119 S CA 1.401 59.470 58.200 -0.218 0.000 0.999 119 S CB -0.065 63.078 63.200 -0.094 0.000 0.844 119 S HN 0.498 nan 8.310 nan 0.000 0.459 120 Q N -0.054 119.644 119.800 -0.169 0.000 2.224 120 Q HA -0.037 4.296 4.340 -0.012 0.000 0.203 120 Q C 1.981 177.890 176.000 -0.152 0.000 0.970 120 Q CA 0.915 56.643 55.803 -0.125 0.000 0.865 120 Q CB -0.051 28.632 28.738 -0.092 0.000 0.922 120 Q HN 0.418 nan 8.270 nan 0.000 0.445 121 E N 0.274 120.344 120.200 -0.217 0.000 2.152 121 E HA -0.067 4.276 4.350 -0.012 0.000 0.192 121 E C 1.621 178.135 176.600 -0.144 0.000 0.983 121 E CA 0.763 57.055 56.400 -0.180 0.000 0.818 121 E CB -0.117 29.456 29.700 -0.211 0.000 0.758 121 E HN 0.425 nan 8.360 nan 0.000 0.467 122 F N 0.326 120.082 119.950 -0.323 0.000 2.134 122 F HA -0.214 4.305 4.527 -0.012 0.000 0.299 122 F C 2.364 177.658 175.800 -0.843 0.000 1.097 122 F CA 0.383 58.027 58.000 -0.593 0.000 1.264 122 F CB 0.005 38.502 39.000 -0.839 0.000 1.001 122 F HN -0.095 nan 8.300 nan 0.000 0.479 123 V N 0.214 119.848 119.914 -0.466 0.000 2.261 123 V HA -0.308 3.805 4.120 -0.012 0.000 0.246 123 V C 2.335 178.371 176.094 -0.095 0.000 1.047 123 V CA 1.972 64.128 62.300 -0.239 0.000 1.015 123 V CB -0.712 31.083 31.823 -0.048 0.000 0.642 123 V HN 0.254 nan 8.190 nan 0.000 0.446 124 R N -0.191 120.263 120.500 -0.076 0.000 2.083 124 R HA -0.145 4.188 4.340 -0.012 0.000 0.237 124 R C 2.134 178.427 176.300 -0.011 0.000 1.137 124 R CA 1.757 57.838 56.100 -0.032 0.000 0.951 124 R CB -0.241 30.040 30.300 -0.032 0.000 0.851 124 R HN 0.462 nan 8.270 nan 0.000 0.434 125 L N 0.461 121.678 121.223 -0.011 0.000 2.509 125 L HA 0.038 4.371 4.340 -0.012 0.000 0.222 125 L C 0.274 177.169 176.870 0.041 0.000 1.123 125 L CA 0.084 54.942 54.840 0.030 0.000 0.856 125 L CB 0.085 42.182 42.059 0.064 0.000 0.985 125 L HN 0.274 nan 8.230 nan 0.000 0.456 126 Q N 0.358 120.162 119.800 0.008 0.000 2.460 126 Q HA -0.158 4.175 4.340 -0.012 0.000 0.311 126 Q C -0.369 175.708 176.000 0.129 0.000 1.396 126 Q CA 0.341 56.193 55.803 0.082 0.000 0.838 126 Q CB -2.076 26.720 28.738 0.096 0.000 1.140 126 Q HN 0.182 nan 8.270 nan 0.000 0.415 127 V N 1.467 121.436 119.914 0.092 0.000 2.617 127 V HA 0.038 4.151 4.120 -0.012 0.000 0.304 127 V C 1.565 177.846 176.094 0.311 0.000 1.040 127 V CA 1.071 63.471 62.300 0.166 0.000 1.149 127 V CB 0.895 32.776 31.823 0.096 0.000 0.914 127 V HN 0.569 nan 8.190 nan 0.000 0.487 128 T N 2.570 117.262 114.554 0.230 0.000 2.849 128 T HA 0.177 4.520 4.350 -0.012 0.000 0.284 128 T C 0.814 175.658 174.700 0.240 0.000 1.004 128 T CA -0.174 62.082 62.100 0.261 0.000 1.021 128 T CB 0.574 69.540 68.868 0.163 0.000 1.013 128 T HN 0.520 nan 8.240 nan 0.000 0.527 129 Y N 1.076 121.460 120.300 0.139 0.000 2.224 129 Y HA -0.040 4.503 4.550 -0.011 0.000 0.289 129 Y C 2.339 178.186 175.900 -0.088 0.000 1.146 129 Y CA 1.766 59.820 58.100 -0.077 0.000 1.182 129 Y CB -0.429 38.087 38.460 0.094 0.000 0.983 129 Y HN 0.865 nan 8.280 nan 0.000 0.524 130 E N -0.185 119.984 120.200 -0.053 0.000 2.072 130 E HA -0.199 4.144 4.350 -0.012 0.000 0.191 130 E C 2.012 178.539 176.600 -0.123 0.000 0.985 130 E CA 1.404 57.723 56.400 -0.135 0.000 0.801 130 E CB -0.140 29.550 29.700 -0.016 0.000 0.750 130 E HN 0.637 nan 8.360 nan 0.000 0.452 131 E N 0.459 120.637 120.200 -0.036 0.000 2.051 131 E HA -0.195 4.148 4.350 -0.012 0.000 0.192 131 E C 1.914 178.491 176.600 -0.039 0.000 0.991 131 E CA 0.965 57.364 56.400 -0.002 0.000 0.799 131 E CB -0.254 29.483 29.700 0.062 0.000 0.748 131 E HN 0.175 nan 8.360 nan 0.000 0.449 132 F N 1.850 121.619 119.950 -0.302 0.000 2.091 132 F HA -0.224 4.297 4.527 -0.011 0.000 0.299 132 F C 1.884 177.505 175.800 -0.299 0.000 1.103 132 F CA 1.457 59.196 58.000 -0.436 0.000 1.228 132 F CB -0.334 37.944 39.000 -1.204 0.000 0.984 132 F HN -0.091 nan 8.300 nan 0.000 0.477 133 L N -0.675 120.126 121.223 -0.705 0.000 2.046 133 L HA -0.297 4.036 4.340 -0.012 0.000 0.208 133 L C 2.687 179.347 176.870 -0.349 0.000 1.077 133 L CA 1.494 55.934 54.840 -0.667 0.000 0.747 133 L CB -1.151 40.582 42.059 -0.544 0.000 0.896 133 L HN 0.310 nan 8.230 nan 0.000 0.432 134 C N -0.488 118.690 119.300 -0.202 0.000 2.453 134 C HA -0.157 4.296 4.460 -0.012 0.000 0.277 134 C C 2.899 177.834 174.990 -0.092 0.000 1.262 134 C CA 0.670 59.650 59.018 -0.063 0.000 1.718 134 C CB -0.610 27.136 27.740 0.010 0.000 2.031 134 C HN 0.483 nan 8.230 nan 0.000 0.480 135 M N 0.590 120.128 119.600 -0.103 0.000 2.149 135 M HA -0.212 4.261 4.480 -0.012 0.000 0.261 135 M C 2.264 178.410 176.300 -0.257 0.000 1.064 135 M CA 1.749 56.975 55.300 -0.123 0.000 1.102 135 M CB -0.528 32.106 32.600 0.057 0.000 1.369 135 M HN 0.365 nan 8.290 nan 0.000 0.408 136 K N 0.352 120.599 120.400 -0.255 0.000 2.057 136 K HA -0.133 4.180 4.320 -0.012 0.000 0.207 136 K C 1.631 178.177 176.600 -0.090 0.000 1.049 136 K CA 1.305 57.434 56.287 -0.263 0.000 0.931 136 K CB -0.018 32.215 32.500 -0.446 0.000 0.714 136 K HN 0.138 nan 8.250 nan 0.000 0.440 137 V N 1.596 121.469 119.914 -0.068 0.000 2.343 137 V HA -0.250 3.863 4.120 -0.012 0.000 0.247 137 V C 2.232 178.238 176.094 -0.146 0.000 1.051 137 V CA 1.609 63.823 62.300 -0.143 0.000 1.036 137 V CB -0.419 31.043 31.823 -0.602 0.000 0.654 137 V HN 0.334 nan 8.190 nan 0.000 0.451 138 L N -0.671 120.485 121.223 -0.111 0.000 2.127 138 L HA -0.202 4.131 4.340 -0.012 0.000 0.211 138 L C 2.389 179.254 176.870 -0.008 0.000 1.089 138 L CA 1.410 56.240 54.840 -0.017 0.000 0.757 138 L CB -0.555 41.529 42.059 0.041 0.000 0.899 138 L HN 0.329 nan 8.230 nan 0.000 0.434 139 L N -0.729 120.433 121.223 -0.102 0.000 2.093 139 L HA -0.214 4.119 4.340 -0.012 0.000 0.208 139 L C 2.496 179.381 176.870 0.025 0.000 1.085 139 L CA 0.665 55.441 54.840 -0.107 0.000 0.755 139 L CB -0.433 41.473 42.059 -0.254 0.000 0.904 139 L HN 0.274 nan 8.230 nan 0.000 0.435 140 L N -0.117 121.148 121.223 0.071 0.000 2.265 140 L HA -0.111 4.222 4.340 -0.012 0.000 0.215 140 L C 1.520 178.518 176.870 0.212 0.000 1.117 140 L CA 1.693 56.622 54.840 0.148 0.000 0.782 140 L CB -0.147 41.986 42.059 0.122 0.000 0.914 140 L HN 0.170 nan 8.230 nan 0.000 0.441 141 L N -1.451 119.884 121.223 0.187 0.000 3.017 141 L HA 0.279 4.612 4.340 -0.012 0.000 0.255 141 L C 1.024 178.095 176.870 0.336 0.000 1.247 141 L CA -0.037 55.003 54.840 0.333 0.000 1.038 141 L CB -0.086 42.029 42.059 0.093 0.000 1.380 141 L HN 0.007 nan 8.230 nan 0.000 0.548 142 S N -0.996 114.841 115.700 0.229 0.000 2.629 142 S HA 0.167 4.630 4.470 -0.012 0.000 0.236 142 S C 0.489 175.204 174.600 0.191 0.000 1.010 142 S CA -0.036 58.283 58.200 0.197 0.000 0.981 142 S CB 0.769 64.075 63.200 0.177 0.000 0.919 142 S HN 0.228 nan 8.310 nan 0.000 0.514 143 T N 2.611 117.261 114.554 0.159 0.000 2.930 143 T HA 0.560 4.903 4.350 -0.012 0.000 0.313 143 T C -0.378 174.331 174.700 0.015 0.000 1.019 143 T CA -0.506 61.626 62.100 0.052 0.000 1.004 143 T CB 1.371 70.280 68.868 0.068 0.000 0.987 143 T HN 0.143 nan 8.240 nan 0.000 0.456 144 V N 1.579 121.437 119.914 -0.093 0.000 3.074 144 V HA 0.865 4.978 4.120 -0.012 0.000 0.314 144 V C -3.115 172.897 176.094 -0.137 0.000 1.117 144 V CA -3.501 58.740 62.300 -0.098 0.000 1.014 144 V CB 1.831 33.530 31.823 -0.206 0.000 1.057 144 V HN 0.373 nan 8.190 nan 0.000 0.438 145 P HA 0.307 nan 4.420 nan 0.000 0.271 145 P C 0.213 177.480 177.300 -0.055 0.000 1.220 145 P CA -0.124 62.986 63.100 0.017 0.000 0.768 145 P CB 0.542 32.293 31.700 0.086 0.000 0.848 146 K N 1.632 121.996 120.400 -0.060 0.000 2.152 146 K HA -0.147 4.166 4.320 -0.012 0.000 0.206 146 K C 0.670 177.244 176.600 -0.043 0.000 1.048 146 K CA 1.356 57.607 56.287 -0.060 0.000 0.933 146 K CB -0.179 32.289 32.500 -0.053 0.000 0.721 146 K HN 0.516 nan 8.250 nan 0.000 0.447 147 D N 0.049 120.431 120.400 -0.029 0.000 2.349 147 D HA 0.066 4.699 4.640 -0.012 0.000 0.224 147 D C 0.782 177.060 176.300 -0.036 0.000 1.029 147 D CA 0.615 54.599 54.000 -0.027 0.000 0.879 147 D CB 0.392 41.183 40.800 -0.015 0.000 0.906 147 D HN 0.328 nan 8.370 nan 0.000 0.528 148 G N 0.259 109.028 108.800 -0.051 0.000 2.712 148 G HA2 -0.180 3.773 3.960 -0.012 0.000 0.683 148 G HA3 -0.180 3.773 3.960 -0.012 0.000 0.683 148 G C -0.726 174.124 174.900 -0.084 0.000 1.320 148 G CA -0.845 44.212 45.100 -0.072 0.000 0.847 148 G HN 0.167 nan 8.290 nan 0.000 0.553 149 L N -0.269 120.884 121.223 -0.116 0.000 2.332 149 L HA 0.542 4.875 4.340 -0.012 0.000 0.269 149 L C 1.674 178.495 176.870 -0.081 0.000 1.016 149 L CA -1.049 53.721 54.840 -0.118 0.000 0.809 149 L CB 1.572 43.506 42.059 -0.208 0.000 1.280 149 L HN 0.751 nan 8.230 nan 0.000 0.447 150 K N -0.332 120.020 120.400 -0.080 0.000 2.305 150 K HA 0.065 4.378 4.320 -0.012 0.000 0.199 150 K C 0.476 177.032 176.600 -0.073 0.000 1.047 150 K CA 0.595 56.812 56.287 -0.117 0.000 0.976 150 K CB 0.211 32.558 32.500 -0.254 0.000 0.765 150 K HN 0.410 nan 8.250 nan 0.000 0.474 151 S N 1.236 116.924 115.700 -0.021 0.000 2.592 151 S HA 0.125 4.588 4.470 -0.012 0.000 0.243 151 S C 0.694 175.338 174.600 0.074 0.000 1.160 151 S CA -0.407 57.808 58.200 0.026 0.000 1.145 151 S CB 0.507 63.739 63.200 0.053 0.000 0.909 151 S HN 0.141 nan 8.310 nan 0.000 0.487 152 Q N 2.332 122.159 119.800 0.046 0.000 2.047 152 Q HA -0.248 4.085 4.340 -0.012 0.000 0.211 152 Q C 2.432 178.522 176.000 0.150 0.000 1.005 152 Q CA 2.208 58.068 55.803 0.096 0.000 0.866 152 Q CB -0.804 27.959 28.738 0.041 0.000 0.938 152 Q HN 0.679 nan 8.270 nan 0.000 0.414 153 A N 0.240 123.110 122.820 0.083 0.000 1.892 153 A HA -0.243 4.070 4.320 -0.012 0.000 0.218 153 A C 2.396 180.025 177.584 0.075 0.000 1.188 153 A CA 2.431 54.508 52.037 0.066 0.000 0.631 153 A CB -0.939 18.082 19.000 0.035 0.000 0.822 153 A HN 0.407 nan 8.150 nan 0.000 0.447 154 S N -1.927 113.823 115.700 0.083 0.000 2.368 154 S HA -0.129 4.334 4.470 -0.012 0.000 0.224 154 S C 1.726 176.389 174.600 0.106 0.000 1.029 154 S CA 1.476 59.721 58.200 0.075 0.000 0.988 154 S CB -0.513 62.726 63.200 0.065 0.000 0.838 154 S HN 0.574 nan 8.310 nan 0.000 0.462 155 F N 2.589 122.549 119.950 0.017 0.000 2.075 155 F HA -0.101 4.421 4.527 -0.008 0.000 0.297 155 F C 1.944 177.771 175.800 0.045 0.000 1.113 155 F CA 2.134 60.155 58.000 0.035 0.000 1.218 155 F CB -0.683 38.333 39.000 0.028 0.000 0.984 155 F HN 0.183 nan 8.300 nan 0.000 0.472 156 D N 0.283 120.738 120.400 0.093 0.000 2.123 156 D HA -0.234 4.399 4.640 -0.012 0.000 0.196 156 D C 2.173 178.425 176.300 -0.081 0.000 0.992 156 D CA 1.616 55.608 54.000 -0.014 0.000 0.833 156 D CB -0.545 40.302 40.800 0.079 0.000 0.954 156 D HN 0.564 nan 8.370 nan 0.000 0.455 157 E N 0.000 120.176 120.200 -0.040 0.000 2.051 157 E HA -0.174 4.169 4.350 -0.012 0.000 0.192 157 E C 2.117 178.676 176.600 -0.068 0.000 0.991 157 E CA 0.650 57.025 56.400 -0.041 0.000 0.799 157 E CB -0.097 29.594 29.700 -0.016 0.000 0.748 157 E HN 0.194 nan 8.360 nan 0.000 0.449 158 M N 0.455 120.009 119.600 -0.077 0.000 2.080 158 M HA -0.224 4.249 4.480 -0.012 0.000 0.260 158 M C 2.496 178.789 176.300 -0.012 0.000 1.068 158 M CA 1.731 57.014 55.300 -0.030 0.000 1.109 158 M CB -0.111 32.496 32.600 0.012 0.000 1.342 158 M HN -0.037 nan 8.290 nan 0.000 0.405 159 R N -0.109 120.267 120.500 -0.208 0.000 2.094 159 R HA -0.189 4.144 4.340 -0.012 0.000 0.239 159 R C 2.151 178.448 176.300 -0.005 0.000 1.137 159 R CA 2.236 58.240 56.100 -0.159 0.000 0.943 159 R CB -0.193 29.878 30.300 -0.382 0.000 0.850 159 R HN 0.382 nan 8.270 nan 0.000 0.433 160 M N 0.957 120.534 119.600 -0.039 0.000 2.149 160 M HA -0.164 4.309 4.480 -0.012 0.000 0.261 160 M C 1.684 177.976 176.300 -0.014 0.000 1.064 160 M CA 1.482 56.781 55.300 -0.002 0.000 1.102 160 M CB -1.191 31.397 32.600 -0.020 0.000 1.369 160 M HN 0.210 nan 8.290 nan 0.000 0.408 161 N N -0.425 118.230 118.700 -0.075 0.000 2.120 161 N HA -0.166 4.567 4.740 -0.012 0.000 0.188 161 N C 1.680 177.054 175.510 -0.226 0.000 1.024 161 N CA 1.396 54.339 53.050 -0.178 0.000 0.852 161 N CB -0.448 37.866 38.487 -0.288 0.000 1.003 161 N HN 0.400 nan 8.380 nan 0.000 0.424 162 Y N 1.147 121.434 120.300 -0.022 0.000 2.373 162 Y HA 0.130 4.673 4.550 -0.013 0.000 0.293 162 Y C 2.254 178.173 175.900 0.031 0.000 1.129 162 Y CA 0.290 58.383 58.100 -0.011 0.000 1.226 162 Y CB -0.205 38.235 38.460 -0.032 0.000 1.000 162 Y HN 0.015 nan 8.280 nan 0.000 0.549 163 I N -0.490 120.191 120.570 0.187 0.000 2.286 163 I HA -0.253 3.910 4.170 -0.012 0.000 0.245 163 I C 2.125 178.332 176.117 0.150 0.000 1.104 163 I CA 1.008 62.440 61.300 0.219 0.000 1.397 163 I CB -0.206 37.962 38.000 0.280 0.000 1.072 163 I HN 0.049 nan 8.210 nan 0.000 0.417 164 K N 0.581 121.021 120.400 0.067 0.000 2.057 164 K HA -0.224 4.089 4.320 -0.012 0.000 0.207 164 K C 1.964 178.580 176.600 0.027 0.000 1.049 164 K CA 1.344 57.644 56.287 0.022 0.000 0.931 164 K CB -0.380 32.108 32.500 -0.020 0.000 0.714 164 K HN 0.183 nan 8.250 nan 0.000 0.440 165 E N 1.298 121.507 120.200 0.014 0.000 2.110 165 E HA -0.152 4.191 4.350 -0.012 0.000 0.193 165 E C 1.863 178.499 176.600 0.060 0.000 0.988 165 E CA 0.637 57.048 56.400 0.018 0.000 0.804 165 E CB -0.293 29.407 29.700 -0.000 0.000 0.745 165 E HN 0.119 nan 8.360 nan 0.000 0.458 166 L N 0.826 122.108 121.223 0.098 0.000 2.017 166 L HA -0.119 4.214 4.340 -0.012 0.000 0.208 166 L C 2.113 179.062 176.870 0.131 0.000 1.073 166 L CA 1.864 56.770 54.840 0.109 0.000 0.745 166 L CB -0.403 41.733 42.059 0.128 0.000 0.894 166 L HN 0.029 nan 8.230 nan 0.000 0.432 167 R N -0.867 119.722 120.500 0.148 0.000 2.120 167 R HA -0.173 4.160 4.340 -0.012 0.000 0.234 167 R C 2.422 178.770 176.300 0.080 0.000 1.123 167 R CA 1.407 57.582 56.100 0.126 0.000 0.975 167 R CB -0.368 29.961 30.300 0.048 0.000 0.866 167 R HN 0.416 nan 8.270 nan 0.000 0.446 168 R N 0.689 121.224 120.500 0.058 0.000 2.066 168 R HA -0.101 4.232 4.340 -0.012 0.000 0.232 168 R C 2.192 178.520 176.300 0.047 0.000 1.131 168 R CA 1.539 57.664 56.100 0.041 0.000 0.955 168 R CB -0.246 30.072 30.300 0.029 0.000 0.851 168 R HN 0.195 nan 8.270 nan 0.000 0.432 169 A N 0.882 123.732 122.820 0.051 0.000 1.940 169 A HA -0.144 4.170 4.320 -0.012 0.000 0.219 169 A C 2.141 179.762 177.584 0.061 0.000 1.176 169 A CA 1.376 53.442 52.037 0.048 0.000 0.631 169 A CB -0.508 18.515 19.000 0.037 0.000 0.814 169 A HN 0.388 nan 8.150 nan 0.000 0.446 170 I N -0.417 120.201 120.570 0.080 0.000 2.252 170 I HA -0.140 4.023 4.170 -0.012 0.000 0.245 170 I C 1.896 178.053 176.117 0.066 0.000 1.102 170 I CA 0.469 61.823 61.300 0.091 0.000 1.385 170 I CB -0.437 37.645 38.000 0.138 0.000 1.064 170 I HN 0.382 nan 8.210 nan 0.000 0.414 176 N N 0.382 119.021 118.700 -0.101 0.000 2.441 176 N HA 0.033 4.766 4.740 -0.012 0.000 0.251 176 N C 0.144 175.488 175.510 -0.276 0.000 1.242 176 N CA 0.438 53.391 53.050 -0.163 0.000 0.898 176 N CB 1.105 39.506 38.487 -0.143 0.000 1.100 176 N HN 0.518 nan 8.380 nan 0.000 0.443 177 S N 1.840 117.293 115.700 -0.412 0.000 2.368 177 S HA -0.140 4.323 4.470 -0.012 0.000 0.225 177 S C 1.878 175.689 174.600 -1.315 0.000 1.030 177 S CA 1.177 58.920 58.200 -0.761 0.000 0.999 177 S CB -0.283 62.456 63.200 -0.767 0.000 0.844 177 S HN 0.743 nan 8.310 nan 0.000 0.459 178 S N 0.902 115.988 115.700 -1.024 0.000 2.402 178 S HA -0.108 4.355 4.470 -0.012 0.000 0.229 178 S C 1.949 176.422 174.600 -0.212 0.000 1.021 178 S CA 1.016 58.833 58.200 -0.637 0.000 0.974 178 S CB -0.259 62.801 63.200 -0.233 0.000 0.800 178 S HN 0.511 nan 8.310 nan 0.000 0.484 179 Q N 0.557 120.234 119.800 -0.205 0.000 2.119 179 Q HA -0.049 4.284 4.340 -0.012 0.000 0.201 179 Q C 1.917 177.910 176.000 -0.011 0.000 0.972 179 Q CA 1.354 57.117 55.803 -0.066 0.000 0.847 179 Q CB -0.217 28.481 28.738 -0.066 0.000 0.903 179 Q HN 0.516 nan 8.270 nan 0.000 0.433 180 N N -0.164 118.482 118.700 -0.090 0.000 2.188 180 N HA -0.143 4.590 4.740 -0.012 0.000 0.184 180 N C 1.372 177.018 175.510 0.226 0.000 1.018 180 N CA 0.968 54.034 53.050 0.027 0.000 0.858 180 N CB -0.172 38.290 38.487 -0.042 0.000 0.989 180 N HN 0.367 nan 8.380 nan 0.000 0.426 181 W N 2.080 123.441 121.300 0.102 0.000 2.358 181 W HA -0.030 4.624 4.660 -0.010 0.000 0.303 181 W C 2.400 179.058 176.519 0.231 0.000 1.208 181 W CA 0.353 57.786 57.345 0.147 0.000 1.274 181 W CB -1.236 28.279 29.460 0.092 0.000 1.138 181 W HN 0.286 nan 8.180 nan 0.000 0.515 182 Q N 0.596 120.628 119.800 0.386 0.000 2.084 182 Q HA -0.244 4.089 4.340 -0.012 0.000 0.202 182 Q C 2.373 178.549 176.000 0.294 0.000 0.978 182 Q CA 2.046 58.018 55.803 0.281 0.000 0.844 182 Q CB -0.163 28.666 28.738 0.152 0.000 0.898 182 Q HN -0.045 nan 8.270 nan 0.000 0.426 183 R N -0.160 120.489 120.500 0.248 0.000 2.081 183 R HA -0.151 4.182 4.340 -0.012 0.000 0.235 183 R C 1.890 178.334 176.300 0.240 0.000 1.131 183 R CA 1.736 57.961 56.100 0.207 0.000 0.960 183 R CB -0.860 29.539 30.300 0.165 0.000 0.856 183 R HN 0.416 nan 8.270 nan 0.000 0.436 184 F N -0.325 119.727 119.950 0.170 0.000 2.134 184 F HA -0.178 4.341 4.527 -0.013 0.000 0.299 184 F C 1.888 177.773 175.800 0.142 0.000 1.097 184 F CA 1.641 59.713 58.000 0.120 0.000 1.264 184 F CB -0.609 38.475 39.000 0.139 0.000 1.001 184 F HN 0.144 nan 8.300 nan 0.000 0.479 185 Y N 1.150 121.602 120.300 0.255 0.000 2.128 185 Y HA -0.302 4.241 4.550 -0.011 0.000 0.284 185 Y C 2.548 178.499 175.900 0.085 0.000 1.154 185 Y CA 2.364 60.605 58.100 0.235 0.000 1.149 185 Y CB -0.546 38.071 38.460 0.260 0.000 0.976 185 Y HN 0.182 nan 8.280 nan 0.000 0.505 186 Q N -0.229 119.728 119.800 0.261 0.000 2.079 186 Q HA -0.173 4.160 4.340 -0.012 0.000 0.200 186 Q C 2.327 178.323 176.000 -0.008 0.000 0.974 186 Q CA 1.806 57.684 55.803 0.125 0.000 0.840 186 Q CB -0.212 28.611 28.738 0.141 0.000 0.898 186 Q HN 0.516 nan 8.270 nan 0.000 0.430 187 L N 0.450 121.646 121.223 -0.045 0.000 2.093 187 L HA -0.143 4.190 4.340 -0.012 0.000 0.208 187 L C 2.628 179.359 176.870 -0.233 0.000 1.085 187 L CA 1.534 56.321 54.840 -0.089 0.000 0.755 187 L CB -0.710 41.300 42.059 -0.082 0.000 0.904 187 L HN 0.408 nan 8.230 nan 0.000 0.435 188 T N -4.115 110.174 114.554 -0.441 0.000 3.023 188 T HA -0.074 4.269 4.350 -0.012 0.000 0.266 188 T C 1.903 176.518 174.700 -0.141 0.000 1.093 188 T CA 0.316 62.075 62.100 -0.569 0.000 1.129 188 T CB -0.034 68.166 68.868 -1.113 0.000 0.899 188 T HN 0.046 nan 8.240 nan 0.000 0.491 189 K N 0.775 121.094 120.400 -0.136 0.000 2.097 189 K HA 0.132 4.445 4.320 -0.012 0.000 0.205 189 K C 2.158 178.705 176.600 -0.089 0.000 1.050 189 K CA 0.692 56.860 56.287 -0.198 0.000 0.938 189 K CB -0.706 31.597 32.500 -0.328 0.000 0.718 189 K HN 0.356 nan 8.250 nan 0.000 0.442 190 L N 1.365 122.545 121.223 -0.072 0.000 2.056 190 L HA -0.102 4.231 4.340 -0.012 0.000 0.207 190 L C 2.047 178.893 176.870 -0.039 0.000 1.078 190 L CA 1.398 56.219 54.840 -0.032 0.000 0.749 190 L CB -0.530 41.549 42.059 0.033 0.000 0.901 190 L HN 0.057 nan 8.230 nan 0.000 0.433 191 L N -0.578 120.599 121.223 -0.077 0.000 2.012 191 L HA -0.238 4.095 4.340 -0.012 0.000 0.210 191 L C 2.278 179.101 176.870 -0.078 0.000 1.073 191 L CA 1.566 56.330 54.840 -0.128 0.000 0.748 191 L CB -0.860 41.119 42.059 -0.133 0.000 0.891 191 L HN 0.261 nan 8.230 nan 0.000 0.431 192 D N -0.426 120.009 120.400 0.059 0.000 2.149 192 D HA -0.163 4.470 4.640 -0.012 0.000 0.198 192 D C 2.369 178.716 176.300 0.078 0.000 0.990 192 D CA 1.570 55.669 54.000 0.165 0.000 0.839 192 D CB -0.111 40.813 40.800 0.207 0.000 0.948 192 D HN 0.328 nan 8.370 nan 0.000 0.460 193 S N -0.451 115.246 115.700 -0.005 0.000 2.469 193 S HA -0.122 4.341 4.470 -0.012 0.000 0.238 193 S C 1.861 176.423 174.600 -0.063 0.000 0.998 193 S CA 0.529 58.714 58.200 -0.025 0.000 0.957 193 S CB -0.199 62.974 63.200 -0.045 0.000 0.764 193 S HN 0.064 nan 8.310 nan 0.000 0.514 194 M N 1.630 121.142 119.600 -0.146 0.000 2.229 194 M HA -0.032 4.441 4.480 -0.012 0.000 0.264 194 M C 2.037 178.217 176.300 -0.200 0.000 1.063 194 M CA 1.349 56.531 55.300 -0.197 0.000 1.114 194 M CB -1.616 30.809 32.600 -0.292 0.000 1.387 194 M HN 0.471 nan 8.290 nan 0.000 0.420 195 H N 0.364 119.408 119.070 -0.044 0.000 2.319 195 H HA -0.137 4.413 4.556 -0.010 0.000 0.299 195 H C 1.627 176.926 175.328 -0.048 0.000 1.092 195 H CA 1.573 57.592 56.048 -0.049 0.000 1.302 195 H CB -0.409 29.328 29.762 -0.041 0.000 1.373 195 H HN 0.352 nan 8.280 nan 0.000 0.497 196 D N 0.607 121.052 120.400 0.076 0.000 2.117 196 D HA -0.105 4.528 4.640 -0.012 0.000 0.198 196 D C 2.428 178.723 176.300 -0.009 0.000 0.982 196 D CA 0.362 54.378 54.000 0.026 0.000 0.828 196 D CB -0.408 40.401 40.800 0.015 0.000 0.967 196 D HN 0.166 nan 8.370 nan 0.000 0.464 197 L N 0.763 121.969 121.223 -0.029 0.000 1.994 197 L HA -0.149 4.184 4.340 -0.012 0.000 0.208 197 L C 2.235 179.070 176.870 -0.058 0.000 1.071 197 L CA 1.453 56.265 54.840 -0.047 0.000 0.745 197 L CB -0.669 41.354 42.059 -0.060 0.000 0.892 197 L HN -0.133 nan 8.230 nan 0.000 0.431 198 V N 0.535 120.404 119.914 -0.075 0.000 2.469 198 V HA -0.243 3.870 4.120 -0.012 0.000 0.251 198 V C 2.647 178.679 176.094 -0.102 0.000 1.064 198 V CA 1.722 63.956 62.300 -0.110 0.000 1.066 198 V CB -1.700 30.046 31.823 -0.128 0.000 0.667 198 V HN 0.687 nan 8.190 nan 0.000 0.461 199 G N 0.049 108.818 108.800 -0.052 0.000 2.440 199 G HA2 -0.177 3.776 3.960 -0.012 0.000 0.218 199 G HA3 -0.177 3.776 3.960 -0.012 0.000 0.218 199 G C 1.587 176.460 174.900 -0.045 0.000 1.154 199 G CA 0.974 46.051 45.100 -0.038 0.000 0.767 199 G HN 0.590 nan 8.290 nan 0.000 0.552 200 G N 0.618 109.395 108.800 -0.037 0.000 2.403 200 G HA2 -0.044 3.909 3.960 -0.012 0.000 0.216 200 G HA3 -0.044 3.909 3.960 -0.012 0.000 0.216 200 G C 1.801 176.692 174.900 -0.014 0.000 1.154 200 G CA 0.577 45.664 45.100 -0.022 0.000 0.784 200 G HN 0.415 nan 8.290 nan 0.000 0.538 201 L N -0.029 121.166 121.223 -0.046 0.000 2.017 201 L HA -0.010 4.323 4.340 -0.012 0.000 0.208 201 L C 2.893 179.707 176.870 -0.094 0.000 1.073 201 L CA 0.695 55.516 54.840 -0.033 0.000 0.745 201 L CB -0.488 41.520 42.059 -0.085 0.000 0.894 201 L HN 0.158 nan 8.230 nan 0.000 0.432 202 L N -0.531 120.540 121.223 -0.254 0.000 2.083 202 L HA -0.243 4.090 4.340 -0.012 0.000 0.209 202 L C 2.725 179.265 176.870 -0.550 0.000 1.083 202 L CA 1.178 55.673 54.840 -0.574 0.000 0.752 202 L CB -0.452 41.208 42.059 -0.666 0.000 0.899 202 L HN 0.407 nan 8.230 nan 0.000 0.433 203 Q N -0.284 119.415 119.800 -0.168 0.000 2.096 203 Q HA -0.268 4.065 4.340 -0.012 0.000 0.204 203 Q C 2.197 178.326 176.000 0.215 0.000 0.982 203 Q CA 1.928 57.762 55.803 0.051 0.000 0.850 203 Q CB -0.133 28.659 28.738 0.090 0.000 0.901 203 Q HN 0.394 nan 8.270 nan 0.000 0.422 204 F N 0.137 120.111 119.950 0.039 0.000 2.259 204 F HA -0.144 4.376 4.527 -0.012 0.000 0.298 204 F C 2.254 178.197 175.800 0.238 0.000 1.088 204 F CA 0.823 58.912 58.000 0.148 0.000 1.358 204 F CB -0.818 38.239 39.000 0.095 0.000 1.040 204 F HN 0.319 nan 8.300 nan 0.000 0.505 205 C N 0.161 119.538 119.300 0.129 0.000 2.432 205 C HA -0.201 4.252 4.460 -0.012 0.000 0.277 205 C C 2.879 178.053 174.990 0.306 0.000 1.249 205 C CA 1.063 60.180 59.018 0.166 0.000 1.725 205 C CB -1.670 26.111 27.740 0.069 0.000 2.028 205 C HN 0.419 nan 8.230 nan 0.000 0.477 206 F N -0.077 119.997 119.950 0.207 0.000 2.134 206 F HA 0.008 4.528 4.527 -0.012 0.000 0.299 206 F C 2.272 178.202 175.800 0.216 0.000 1.097 206 F CA 1.413 59.528 58.000 0.192 0.000 1.264 206 F CB -1.899 37.200 39.000 0.164 0.000 1.001 206 F HN 0.347 nan 8.300 nan 0.000 0.479 207 Y N 1.572 122.045 120.300 0.287 0.000 2.145 207 Y HA -0.280 4.263 4.550 -0.012 0.000 0.286 207 Y C 2.773 178.725 175.900 0.086 0.000 1.145 207 Y CA 2.510 60.713 58.100 0.173 0.000 1.148 207 Y CB -0.781 37.786 38.460 0.177 0.000 0.981 207 Y HN 0.147 nan 8.280 nan 0.000 0.507 208 T N -2.026 112.547 114.554 0.033 0.000 2.904 208 T HA -0.198 4.145 4.350 -0.012 0.000 0.267 208 T C 1.776 176.530 174.700 0.090 0.000 1.059 208 T CA 1.053 63.146 62.100 -0.013 0.000 1.137 208 T CB -1.134 67.695 68.868 -0.065 0.000 0.879 208 T HN 0.393 nan 8.240 nan 0.000 0.467 209 F N 2.498 122.374 119.950 -0.123 0.000 2.084 209 F HA 0.014 4.534 4.527 -0.011 0.000 0.296 209 F C 2.216 177.822 175.800 -0.323 0.000 1.111 209 F CA 0.789 58.423 58.000 -0.611 0.000 1.224 209 F CB -0.664 37.964 39.000 -0.620 0.000 0.991 209 F HN -0.019 nan 8.300 nan 0.000 0.471 210 V N 0.274 120.044 119.914 -0.239 0.000 2.392 210 V HA -0.294 3.819 4.120 -0.012 0.000 0.249 210 V C 1.518 177.405 176.094 -0.347 0.000 1.059 210 V CA 2.208 64.321 62.300 -0.311 0.000 1.051 210 V CB -0.697 31.060 31.823 -0.109 0.000 0.658 210 V HN 0.454 nan 8.190 nan 0.000 0.455 211 Q N -1.199 118.407 119.800 -0.323 0.000 2.206 211 Q HA 0.206 4.539 4.340 -0.012 0.000 0.265 211 Q C 1.799 177.699 176.000 -0.166 0.000 0.866 211 Q CA 0.170 55.821 55.803 -0.254 0.000 1.073 211 Q CB 0.683 29.243 28.738 -0.298 0.000 1.165 211 Q HN 0.528 nan 8.270 nan 0.000 0.465 212 S N 1.161 116.750 115.700 -0.185 0.000 2.369 212 S HA -0.268 4.195 4.470 -0.012 0.000 0.225 212 S C 1.821 176.410 174.600 -0.019 0.000 1.043 212 S CA 1.675 59.853 58.200 -0.037 0.000 1.074 212 S CB 0.187 63.334 63.200 -0.089 0.000 0.962 212 S HN 0.393 nan 8.310 nan 0.000 0.433 213 Q N 0.872 120.632 119.800 -0.067 0.000 2.050 213 Q HA 0.004 4.337 4.340 -0.012 0.000 0.202 213 Q C 2.597 178.582 176.000 -0.025 0.000 0.980 213 Q CA 1.696 57.477 55.803 -0.037 0.000 0.840 213 Q CB -1.263 27.442 28.738 -0.055 0.000 0.898 213 Q HN 0.681 nan 8.270 nan 0.000 0.424 214 A N 0.595 123.389 122.820 -0.043 0.000 1.933 214 A HA -0.109 4.204 4.320 -0.012 0.000 0.218 214 A C 2.043 179.625 177.584 -0.003 0.000 1.175 214 A CA 1.170 53.191 52.037 -0.026 0.000 0.628 214 A CB -0.520 18.454 19.000 -0.043 0.000 0.814 214 A HN 0.336 nan 8.150 nan 0.000 0.444 215 L N -0.817 120.406 121.223 -0.000 0.000 2.592 215 L HA 0.105 4.438 4.340 -0.012 0.000 0.227 215 L C 0.551 177.450 176.870 0.048 0.000 1.127 215 L CA 0.273 55.133 54.840 0.034 0.000 0.884 215 L CB -0.011 42.072 42.059 0.039 0.000 1.065 215 L HN 0.277 nan 8.230 nan 0.000 0.457 216 S N 0.023 115.746 115.700 0.039 0.000 3.682 216 S HA -0.120 4.343 4.470 -0.012 0.000 0.354 216 S C 0.056 174.693 174.600 0.062 0.000 1.034 216 S CA 0.176 58.405 58.200 0.049 0.000 1.084 216 S CB -1.421 61.809 63.200 0.049 0.000 0.903 216 S HN 0.170 nan 8.310 nan 0.000 0.470 217 V N 1.716 121.674 119.914 0.073 0.000 2.313 217 V HA 0.265 4.378 4.120 -0.012 0.000 0.278 217 V C 0.505 176.658 176.094 0.099 0.000 1.017 217 V CA -0.561 61.772 62.300 0.055 0.000 0.823 217 V CB 1.440 33.303 31.823 0.066 0.000 1.010 217 V HN 0.416 nan 8.190 nan 0.000 0.443 218 E N 4.135 124.344 120.200 0.015 0.000 2.331 218 E HA 0.536 4.879 4.350 -0.012 0.000 0.272 218 E C -1.326 175.238 176.600 -0.060 0.000 1.036 218 E CA -0.175 56.265 56.400 0.066 0.000 0.864 218 E CB 1.219 30.945 29.700 0.044 0.000 1.035 218 E HN 0.488 nan 8.360 nan 0.000 0.408 219 F N 2.525 122.506 119.950 0.052 0.000 2.529 219 F HA 0.325 4.845 4.527 -0.011 0.000 0.320 219 F C -2.003 173.828 175.800 0.052 0.000 1.118 219 F CA -2.397 55.648 58.000 0.075 0.000 0.915 219 F CB 1.552 40.655 39.000 0.172 0.000 1.161 219 F HN 0.284 nan 8.300 nan 0.000 0.445 220 P HA 0.144 nan 4.420 nan 0.000 0.274 220 P C 0.085 177.450 177.300 0.108 0.000 1.237 220 P CA -0.239 62.921 63.100 0.100 0.000 0.793 220 P CB 1.252 32.978 31.700 0.044 0.000 0.977 221 E N 0.837 121.079 120.200 0.070 0.000 2.204 221 E HA -0.163 4.180 4.350 -0.012 0.000 0.195 221 E C 1.616 178.227 176.600 0.019 0.000 0.990 221 E CA 1.076 57.508 56.400 0.053 0.000 0.821 221 E CB -0.639 29.083 29.700 0.036 0.000 0.750 221 E HN 0.403 nan 8.360 nan 0.000 0.477 222 M N 0.009 119.609 119.600 -0.000 0.000 2.202 222 M HA -0.126 4.347 4.480 -0.012 0.000 0.262 222 M C 1.801 178.043 176.300 -0.098 0.000 1.063 222 M CA 1.097 56.372 55.300 -0.042 0.000 1.097 222 M CB -0.070 32.505 32.600 -0.042 0.000 1.382 222 M HN 0.102 nan 8.290 nan 0.000 0.413 223 L N -1.682 119.498 121.223 -0.072 0.000 2.253 223 L HA 0.072 4.405 4.340 -0.012 0.000 0.205 223 L C 2.104 178.919 176.870 -0.092 0.000 1.078 223 L CA 0.659 55.414 54.840 -0.141 0.000 0.805 223 L CB -0.400 41.646 42.059 -0.020 0.000 0.963 223 L HN 0.072 nan 8.230 nan 0.000 0.459 224 V N -0.183 119.760 119.914 0.047 0.000 2.332 224 V HA -0.324 3.789 4.120 -0.012 0.000 0.248 224 V C 2.370 178.461 176.094 -0.005 0.000 1.055 224 V CA 1.971 64.338 62.300 0.112 0.000 1.038 224 V CB -0.537 31.408 31.823 0.203 0.000 0.651 224 V HN 0.480 nan 8.190 nan 0.000 0.450 225 E N -0.117 120.068 120.200 -0.025 0.000 2.038 225 E HA -0.216 4.127 4.350 -0.012 0.000 0.195 225 E C 2.194 178.739 176.600 -0.093 0.000 1.000 225 E CA 1.728 58.102 56.400 -0.043 0.000 0.803 225 E CB -0.231 29.445 29.700 -0.039 0.000 0.750 225 E HN 0.558 nan 8.360 nan 0.000 0.448 226 I N 0.964 121.449 120.570 -0.142 0.000 2.142 226 I HA -0.271 3.892 4.170 -0.012 0.000 0.240 226 I C 2.457 178.487 176.117 -0.146 0.000 1.078 226 I CA 1.113 62.319 61.300 -0.156 0.000 1.343 226 I CB -0.278 37.561 38.000 -0.268 0.000 1.046 226 I HN 0.098 nan 8.210 nan 0.000 0.405 227 I N 0.164 120.586 120.570 -0.246 0.000 2.286 227 I HA -0.263 3.900 4.170 -0.012 0.000 0.248 227 I C 2.633 178.461 176.117 -0.481 0.000 1.115 227 I CA 1.056 62.144 61.300 -0.353 0.000 1.392 227 I CB -0.368 37.172 38.000 -0.766 0.000 1.065 227 I HN 0.160 nan 8.210 nan 0.000 0.418 228 S N 0.530 116.005 115.700 -0.374 0.000 2.365 228 S HA -0.212 4.251 4.470 -0.012 0.000 0.225 228 S C 1.603 176.136 174.600 -0.111 0.000 1.039 228 S CA 1.666 59.790 58.200 -0.126 0.000 1.033 228 S CB -0.262 62.953 63.200 0.024 0.000 0.887 228 S HN 0.469 nan 8.310 nan 0.000 0.447 229 D N 0.471 120.808 120.400 -0.106 0.000 2.149 229 D HA -0.057 4.576 4.640 -0.012 0.000 0.206 229 D C 2.127 178.369 176.300 -0.096 0.000 0.967 229 D CA 0.642 54.591 54.000 -0.085 0.000 0.848 229 D CB -0.517 40.239 40.800 -0.073 0.000 0.998 229 D HN 0.460 nan 8.370 nan 0.000 0.474 230 Q N 0.888 120.637 119.800 -0.084 0.000 2.061 230 Q HA -0.166 4.167 4.340 -0.012 0.000 0.204 230 Q C 2.398 178.346 176.000 -0.086 0.000 0.984 230 Q CA 0.953 56.746 55.803 -0.016 0.000 0.846 230 Q CB -0.289 28.547 28.738 0.163 0.000 0.902 230 Q HN 0.248 nan 8.270 nan 0.000 0.421 231 L N 1.075 122.086 121.223 -0.353 0.000 1.978 231 L HA -0.169 4.164 4.340 -0.012 0.000 0.218 231 L C -0.651 176.004 176.870 -0.358 0.000 1.075 231 L CA 2.035 56.418 54.840 -0.761 0.000 0.767 231 L CB -1.112 40.453 42.059 -0.823 0.000 0.890 231 L HN 0.290 nan 8.230 nan 0.000 0.434 232 P HA -0.194 nan 4.420 nan 0.000 0.217 232 P C 1.098 178.383 177.300 -0.026 0.000 1.150 232 P CA 1.643 64.689 63.100 -0.089 0.000 0.832 232 P CB -0.099 31.565 31.700 -0.060 0.000 0.787 233 K N -0.253 120.151 120.400 0.007 0.000 2.026 233 K HA -0.059 4.254 4.320 -0.012 0.000 0.208 233 K C 2.207 178.899 176.600 0.152 0.000 1.048 233 K CA 1.236 57.584 56.287 0.101 0.000 0.929 233 K CB -0.708 31.883 32.500 0.152 0.000 0.713 233 K HN 0.002 nan 8.250 nan 0.000 0.439 234 V N 1.436 121.453 119.914 0.172 0.000 2.358 234 V HA -0.231 3.882 4.120 -0.012 0.000 0.246 234 V C 2.301 178.459 176.094 0.107 0.000 1.047 234 V CA 1.388 63.797 62.300 0.181 0.000 1.035 234 V CB -0.330 31.683 31.823 0.316 0.000 0.658 234 V HN 0.332 nan 8.190 nan 0.000 0.452 235 M N 0.154 119.787 119.600 0.054 0.000 2.149 235 M HA -0.110 4.364 4.480 -0.012 0.000 0.261 235 M C 2.257 178.580 176.300 0.038 0.000 1.064 235 M CA 2.111 57.438 55.300 0.045 0.000 1.102 235 M CB -1.497 31.101 32.600 -0.004 0.000 1.369 235 M HN 0.402 nan 8.290 nan 0.000 0.408 236 A N -0.666 122.173 122.820 0.031 0.000 2.167 236 A HA 0.338 4.651 4.320 -0.012 0.000 0.214 236 A C 1.571 179.170 177.584 0.025 0.000 1.151 236 A CA 1.010 53.062 52.037 0.026 0.000 0.735 236 A CB -0.829 18.186 19.000 0.024 0.000 0.802 236 A HN 0.670 nan 8.150 nan 0.000 0.467 237 G N -1.124 107.694 108.800 0.030 0.000 2.248 237 G HA2 -0.265 3.688 3.960 -0.012 0.000 0.263 237 G HA3 -0.265 3.688 3.960 -0.012 0.000 0.263 237 G C 0.481 175.378 174.900 -0.006 0.000 1.082 237 G CA 0.490 45.595 45.100 0.007 0.000 0.863 237 G HN 0.380 nan 8.290 nan 0.000 0.495 238 M N -0.398 119.212 119.600 0.017 0.000 2.541 238 M HA 0.335 4.808 4.480 -0.012 0.000 0.252 238 M C 1.532 177.798 176.300 -0.056 0.000 1.125 238 M CA 1.260 56.575 55.300 0.024 0.000 1.091 238 M CB 0.397 33.063 32.600 0.111 0.000 1.420 238 M HN 0.613 nan 8.290 nan 0.000 0.486 239 A N 1.704 124.405 122.820 -0.198 0.000 2.320 239 A HA 0.700 5.013 4.320 -0.012 0.000 0.334 239 A C -0.367 177.045 177.584 -0.285 0.000 1.147 239 A CA -0.638 51.127 52.037 -0.453 0.000 0.820 239 A CB 0.822 19.171 19.000 -1.085 0.000 1.218 239 A HN 0.338 nan 8.150 nan 0.000 0.482 240 K N 0.994 121.230 120.400 -0.274 0.000 2.508 240 K HA 0.738 5.051 4.320 -0.012 0.000 0.260 240 K C -3.309 173.159 176.600 -0.221 0.000 0.949 240 K CA -1.762 54.401 56.287 -0.207 0.000 0.834 240 K CB 2.616 35.025 32.500 -0.152 0.000 1.365 240 K HN 0.403 nan 8.250 nan 0.000 0.437 241 P HA 0.272 nan 4.420 nan 0.000 0.282 241 P C -0.813 176.341 177.300 -0.244 0.000 1.259 241 P CA -0.724 62.148 63.100 -0.380 0.000 0.826 241 P CB 1.073 32.200 31.700 -0.954 0.000 1.064 242 L N 2.667 123.803 121.223 -0.145 0.000 2.313 242 L HA 0.372 4.705 4.340 -0.012 0.000 0.273 242 L C 0.450 177.199 176.870 -0.201 0.000 1.028 242 L CA -0.627 54.128 54.840 -0.142 0.000 0.871 242 L CB 0.346 42.361 42.059 -0.073 0.000 1.242 242 L HN 0.210 nan 8.230 nan 0.000 0.434 243 L N 1.434 122.536 121.223 -0.201 0.000 2.439 243 L HA 0.292 4.625 4.340 -0.012 0.000 0.261 243 L C 0.468 177.166 176.870 -0.287 0.000 1.153 243 L CA -0.145 54.614 54.840 -0.135 0.000 0.808 243 L CB 0.797 42.821 42.059 -0.059 0.000 1.126 243 L HN 0.423 nan 8.230 nan 0.000 0.460 244 F N -1.532 118.375 119.950 -0.072 0.000 2.717 244 F HA 0.185 4.707 4.527 -0.008 0.000 0.295 244 F C 0.914 176.435 175.800 -0.464 0.000 1.117 244 F CA -0.006 57.849 58.000 -0.243 0.000 1.361 244 F CB 0.309 39.104 39.000 -0.341 0.000 1.112 244 F HN 0.358 nan 8.300 nan 0.000 0.594 245 H N 0.009 119.122 119.070 0.071 0.000 2.894 245 H HA 0.348 4.898 4.556 -0.011 0.000 0.368 245 H C -0.379 174.953 175.328 0.007 0.000 1.181 245 H CA -1.021 55.032 56.048 0.008 0.000 1.146 245 H CB 1.874 31.591 29.762 -0.076 0.000 1.839 245 H HN -0.042 nan 8.280 nan 0.000 0.557 246 K N 0.000 120.497 120.400 0.162 0.000 2.780 246 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 246 K CA 0.000 56.342 56.287 0.091 0.000 0.838 246 K CB 0.000 32.550 32.500 0.083 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543