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 1we1_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVNLASQLRE GTKKSHSMAE NVGFVKCFLK GVVEKNSYRK LVGNLYFVYS DATA SEQUENCE AMEEEMAKFK DHPILSHIYF PELNRKQSLE QDLQFYYGSN WRQEVKISAA DATA SEQUENCE GQAYVDRVRQ VAATAPELLV AHSYTRYLGD LSGGQILKKI AQNAMNLHDG DATA SEQUENCE GTAFYEFADI DDEKAFKNTY RQAMNDLPID QATAERIVDE ANDAFAMNMK DATA SEQUENCE MFNELEGNLI KAIGIMVFNS LT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.578 174.600 -0.037 0.000 1.055 2 S CA 0.000 58.173 58.200 -0.046 0.000 1.107 2 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 3 V N -0.955 118.936 119.914 -0.039 0.000 3.204 3 V HA 0.721 4.846 4.120 0.008 0.000 0.316 3 V C 0.020 176.092 176.094 -0.037 0.000 1.160 3 V CA -0.878 61.401 62.300 -0.034 0.000 1.044 3 V CB 1.339 33.143 31.823 -0.031 0.000 1.136 3 V HN 1.184 nan 8.190 nan 0.000 0.455 4 N N 0.763 119.444 118.700 -0.032 0.000 3.178 4 N HA 0.194 4.939 4.740 0.008 0.000 0.300 4 N C 0.838 176.323 175.510 -0.041 0.000 1.242 4 N CA -0.375 52.656 53.050 -0.032 0.000 1.192 4 N CB 0.543 39.016 38.487 -0.024 0.000 1.463 4 N HN 0.725 nan 8.380 nan 0.000 0.539 5 L N 1.011 122.204 121.223 -0.050 0.000 1.989 5 L HA -0.275 4.070 4.340 0.008 0.000 0.211 5 L C 2.592 179.409 176.870 -0.087 0.000 1.071 5 L CA 1.778 56.576 54.840 -0.070 0.000 0.749 5 L CB -0.634 41.383 42.059 -0.069 0.000 0.890 5 L HN 0.648 nan 8.230 nan 0.000 0.431 6 A N -0.795 121.994 122.820 -0.052 0.000 1.881 6 A HA -0.349 3.975 4.320 0.008 0.000 0.219 6 A C 2.498 180.065 177.584 -0.028 0.000 1.215 6 A CA 2.676 54.702 52.037 -0.019 0.000 0.648 6 A CB -1.130 17.889 19.000 0.031 0.000 0.832 6 A HN 0.536 nan 8.150 nan 0.000 0.455 7 S N -1.196 114.491 115.700 -0.020 0.000 2.402 7 S HA -0.183 4.292 4.470 0.008 0.000 0.229 7 S C 2.103 176.681 174.600 -0.037 0.000 1.021 7 S CA 1.501 59.692 58.200 -0.015 0.000 0.974 7 S CB -0.399 62.794 63.200 -0.010 0.000 0.800 7 S HN 0.658 nan 8.310 nan 0.000 0.484 8 Q N 0.081 119.846 119.800 -0.058 0.000 2.167 8 Q HA 0.045 4.390 4.340 0.008 0.000 0.202 8 Q C 2.159 178.101 176.000 -0.097 0.000 0.970 8 Q CA 1.169 56.933 55.803 -0.065 0.000 0.855 8 Q CB -0.163 28.537 28.738 -0.063 0.000 0.911 8 Q HN 0.532 nan 8.270 nan 0.000 0.438 9 L N -0.150 120.969 121.223 -0.174 0.000 2.044 9 L HA -0.149 4.196 4.340 0.008 0.000 0.205 9 L C 2.623 179.421 176.870 -0.121 0.000 1.075 9 L CA 0.981 55.638 54.840 -0.305 0.000 0.747 9 L CB -0.329 41.227 42.059 -0.838 0.000 0.903 9 L HN 0.160 nan 8.230 nan 0.000 0.435 10 R N 0.172 120.658 120.500 -0.023 0.000 2.080 10 R HA -0.188 4.157 4.340 0.008 0.000 0.236 10 R C 2.256 178.574 176.300 0.030 0.000 1.137 10 R CA 1.646 57.805 56.100 0.097 0.000 0.943 10 R CB -0.015 30.336 30.300 0.086 0.000 0.846 10 R HN 0.243 nan 8.270 nan 0.000 0.431 11 E N -0.569 119.628 120.200 -0.004 0.000 2.072 11 E HA -0.103 4.252 4.350 0.008 0.000 0.191 11 E C 1.922 178.504 176.600 -0.029 0.000 0.985 11 E CA 1.403 57.793 56.400 -0.017 0.000 0.801 11 E CB -0.475 29.214 29.700 -0.019 0.000 0.750 11 E HN 0.618 nan 8.360 nan 0.000 0.452 12 G N 0.902 109.680 108.800 -0.037 0.000 2.509 12 G HA2 -0.187 3.778 3.960 0.008 0.000 0.218 12 G HA3 -0.187 3.778 3.960 0.008 0.000 0.218 12 G C 1.526 176.390 174.900 -0.059 0.000 1.124 12 G CA 1.503 46.577 45.100 -0.044 0.000 0.776 12 G HN 0.412 nan 8.290 nan 0.000 0.547 13 T N -2.970 111.545 114.554 -0.065 0.000 3.010 13 T HA 0.253 4.608 4.350 0.008 0.000 0.257 13 T C 1.863 176.412 174.700 -0.252 0.000 1.020 13 T CA 0.379 62.361 62.100 -0.197 0.000 0.938 13 T CB 0.351 69.137 68.868 -0.136 0.000 1.049 13 T HN 0.046 nan 8.240 nan 0.000 0.522 14 K N 2.455 122.791 120.400 -0.106 0.000 2.059 14 K HA -0.201 4.124 4.320 0.008 0.000 0.212 14 K C 2.071 178.633 176.600 -0.063 0.000 1.050 14 K CA 1.827 58.075 56.287 -0.065 0.000 0.927 14 K CB -0.390 32.088 32.500 -0.036 0.000 0.714 14 K HN 0.514 nan 8.250 nan 0.000 0.447 15 K N -0.091 120.263 120.400 -0.077 0.000 2.283 15 K HA -0.012 4.313 4.320 0.008 0.000 0.202 15 K C 1.798 178.348 176.600 -0.083 0.000 1.048 15 K CA 1.161 57.414 56.287 -0.057 0.000 0.948 15 K CB 0.099 32.571 32.500 -0.046 0.000 0.742 15 K HN 0.017 nan 8.250 nan 0.000 0.458 16 S N -0.576 115.007 115.700 -0.195 0.000 2.458 16 S HA -0.041 4.434 4.470 0.008 0.000 0.223 16 S C 1.473 175.924 174.600 -0.248 0.000 1.019 16 S CA 0.043 58.086 58.200 -0.262 0.000 0.937 16 S CB -0.154 62.769 63.200 -0.462 0.000 0.788 16 S HN 0.429 nan 8.310 nan 0.000 0.511 17 H N 0.856 119.704 119.070 -0.370 0.000 2.395 17 H HA 0.081 4.643 4.556 0.009 0.000 0.299 17 H C 2.372 177.722 175.328 0.037 0.000 1.070 17 H CA 1.497 57.506 56.048 -0.064 0.000 1.356 17 H CB -0.105 29.645 29.762 -0.018 0.000 1.401 17 H HN 0.401 nan 8.280 nan 0.000 0.524 18 S N -0.115 115.661 115.700 0.127 0.000 2.383 18 S HA -0.098 4.377 4.470 0.008 0.000 0.227 18 S C 2.298 176.933 174.600 0.058 0.000 1.026 18 S CA 1.032 59.291 58.200 0.098 0.000 0.981 18 S CB -0.127 63.108 63.200 0.059 0.000 0.818 18 S HN 0.384 nan 8.310 nan 0.000 0.472 19 M N 0.864 120.488 119.600 0.039 0.000 2.175 19 M HA 0.000 4.485 4.480 0.008 0.000 0.264 19 M C 2.494 178.839 176.300 0.076 0.000 1.063 19 M CA 1.407 56.736 55.300 0.048 0.000 1.119 19 M CB -0.494 32.129 32.600 0.038 0.000 1.377 19 M HN 0.488 nan 8.290 nan 0.000 0.415 20 A N 0.298 123.173 122.820 0.091 0.000 1.902 20 A HA -0.175 4.150 4.320 0.008 0.000 0.217 20 A C 1.896 179.508 177.584 0.047 0.000 1.181 20 A CA 1.669 53.783 52.037 0.129 0.000 0.623 20 A CB -0.691 18.408 19.000 0.166 0.000 0.818 20 A HN 0.513 nan 8.150 nan 0.000 0.443 21 E N -0.120 120.085 120.200 0.009 0.000 2.265 21 E HA -0.125 4.230 4.350 0.008 0.000 0.196 21 E C 0.415 177.031 176.600 0.025 0.000 0.996 21 E CA 0.786 57.192 56.400 0.010 0.000 0.832 21 E CB -0.061 29.672 29.700 0.055 0.000 0.756 21 E HN 0.494 nan 8.360 nan 0.000 0.491 22 N N 0.157 118.882 118.700 0.042 0.000 2.251 22 N HA 0.055 4.800 4.740 0.008 0.000 0.217 22 N C -0.759 174.786 175.510 0.058 0.000 1.124 22 N CA 0.064 53.141 53.050 0.044 0.000 0.843 22 N CB 0.916 39.429 38.487 0.043 0.000 1.024 22 N HN -0.114 nan 8.380 nan 0.000 0.501 23 V N 0.352 120.308 119.914 0.071 0.000 2.530 23 V HA 0.196 4.321 4.120 0.008 0.000 0.282 23 V C 1.905 178.061 176.094 0.103 0.000 1.048 23 V CA -0.169 62.197 62.300 0.110 0.000 0.997 23 V CB 1.056 32.987 31.823 0.179 0.000 0.987 23 V HN 0.296 nan 8.190 nan 0.000 0.477 24 G N 3.626 112.496 108.800 0.116 0.000 2.624 24 G HA2 -0.352 3.613 3.960 0.008 0.000 0.221 24 G HA3 -0.352 3.613 3.960 0.008 0.000 0.221 24 G C 1.328 176.299 174.900 0.119 0.000 1.169 24 G CA 1.480 46.644 45.100 0.106 0.000 0.771 24 G HN 0.745 nan 8.290 nan 0.000 0.598 25 F N 0.867 120.838 119.950 0.035 0.000 2.216 25 F HA -0.056 4.475 4.527 0.006 0.000 0.300 25 F C 2.607 178.394 175.800 -0.021 0.000 1.085 25 F CA 1.472 59.491 58.000 0.032 0.000 1.326 25 F CB 0.071 39.114 39.000 0.072 0.000 1.027 25 F HN 0.028 nan 8.300 nan 0.000 0.497 26 V N 0.513 120.434 119.914 0.013 0.000 2.446 26 V HA -0.201 3.924 4.120 0.008 0.000 0.244 26 V C 2.321 178.393 176.094 -0.036 0.000 1.039 26 V CA 1.576 63.806 62.300 -0.116 0.000 1.045 26 V CB -0.554 31.138 31.823 -0.219 0.000 0.681 26 V HN 0.189 nan 8.190 nan 0.000 0.459 27 K N -0.338 120.051 120.400 -0.018 0.000 2.063 27 K HA -0.213 4.112 4.320 0.008 0.000 0.208 27 K C 2.253 178.834 176.600 -0.032 0.000 1.048 27 K CA 1.853 58.136 56.287 -0.008 0.000 0.928 27 K CB -0.700 31.802 32.500 0.003 0.000 0.713 27 K HN 0.455 nan 8.250 nan 0.000 0.442 28 C N 0.458 119.715 119.300 -0.073 0.000 2.453 28 C HA -0.112 4.353 4.460 0.008 0.000 0.277 28 C C 2.472 177.367 174.990 -0.159 0.000 1.262 28 C CA 0.209 59.153 59.018 -0.123 0.000 1.718 28 C CB -0.965 26.674 27.740 -0.170 0.000 2.031 28 C HN 0.421 nan 8.230 nan 0.000 0.480 29 F N 1.170 120.916 119.950 -0.339 0.000 2.065 29 F HA -0.181 4.351 4.527 0.007 0.000 0.298 29 F C 2.043 177.728 175.800 -0.191 0.000 1.112 29 F CA 1.606 59.419 58.000 -0.311 0.000 1.212 29 F CB -0.421 38.382 39.000 -0.328 0.000 0.975 29 F HN 0.027 nan 8.300 nan 0.000 0.476 30 L N 0.633 121.933 121.223 0.129 0.000 2.127 30 L HA -0.215 4.130 4.340 0.008 0.000 0.211 30 L C 1.932 178.767 176.870 -0.058 0.000 1.089 30 L CA 1.751 56.629 54.840 0.065 0.000 0.757 30 L CB -1.050 41.050 42.059 0.067 0.000 0.899 30 L HN 0.134 nan 8.230 nan 0.000 0.434 31 K N -1.037 119.310 120.400 -0.088 0.000 2.476 31 K HA 0.246 4.571 4.320 0.008 0.000 0.196 31 K C 1.091 177.606 176.600 -0.142 0.000 1.025 31 K CA 0.544 56.774 56.287 -0.096 0.000 1.138 31 K CB -0.041 32.417 32.500 -0.071 0.000 0.860 31 K HN 0.386 nan 8.250 nan 0.000 0.515 32 G N 0.691 109.357 108.800 -0.224 0.000 2.176 32 G HA2 -0.225 3.740 3.960 0.008 0.000 0.253 32 G HA3 -0.225 3.740 3.960 0.008 0.000 0.253 32 G C 0.066 174.810 174.900 -0.260 0.000 0.979 32 G CA -0.032 44.912 45.100 -0.260 0.000 0.641 32 G HN 0.148 nan 8.290 nan 0.000 0.530 33 V N 1.093 120.858 119.914 -0.248 0.000 2.270 33 V HA 0.634 4.758 4.120 0.008 0.000 0.263 33 V C 0.255 176.185 176.094 -0.274 0.000 1.066 33 V CA -0.268 61.907 62.300 -0.208 0.000 0.857 33 V CB 1.253 32.990 31.823 -0.142 0.000 1.099 33 V HN 0.526 nan 8.190 nan 0.000 0.476 34 V N 3.817 123.557 119.914 -0.290 0.000 2.656 34 V HA 0.609 4.734 4.120 0.008 0.000 0.307 34 V C -0.594 175.426 176.094 -0.123 0.000 1.051 34 V CA -0.381 61.752 62.300 -0.278 0.000 0.893 34 V CB 2.194 33.731 31.823 -0.477 0.000 0.999 34 V HN 0.783 nan 8.190 nan 0.000 0.426 35 E N 5.213 125.411 120.200 -0.003 0.000 2.113 35 E HA 0.257 4.611 4.350 0.008 0.000 0.273 35 E C 0.510 177.199 176.600 0.149 0.000 0.924 35 E CA -0.480 55.963 56.400 0.071 0.000 0.764 35 E CB 1.711 31.474 29.700 0.105 0.000 1.104 35 E HN 0.751 nan 8.360 nan 0.000 0.406 36 K N 4.336 124.807 120.400 0.119 0.000 2.127 36 K HA -0.214 4.111 4.320 0.008 0.000 0.208 36 K C 0.760 177.442 176.600 0.137 0.000 1.047 36 K CA 1.682 58.073 56.287 0.173 0.000 0.927 36 K CB 0.030 32.633 32.500 0.172 0.000 0.716 36 K HN 0.542 nan 8.250 nan 0.000 0.450 37 N N -0.334 118.430 118.700 0.107 0.000 2.142 37 N HA -0.083 4.661 4.740 0.008 0.000 0.186 37 N C 1.822 177.394 175.510 0.104 0.000 1.023 37 N CA 1.348 54.442 53.050 0.074 0.000 0.852 37 N CB 0.007 38.539 38.487 0.074 0.000 0.998 37 N HN 0.119 nan 8.380 nan 0.000 0.424 38 S N 0.229 116.037 115.700 0.180 0.000 2.357 38 S HA -0.140 4.335 4.470 0.008 0.000 0.221 38 S C 1.726 176.474 174.600 0.247 0.000 1.031 38 S CA 0.659 58.999 58.200 0.233 0.000 0.982 38 S CB -0.496 62.949 63.200 0.409 0.000 0.853 38 S HN 0.410 nan 8.310 nan 0.000 0.458 39 Y N 2.445 122.861 120.300 0.193 0.000 2.274 39 Y HA -0.110 4.445 4.550 0.007 0.000 0.290 39 Y C 2.545 178.379 175.900 -0.112 0.000 1.145 39 Y CA 1.508 59.696 58.100 0.145 0.000 1.203 39 Y CB -0.082 38.468 38.460 0.150 0.000 0.984 39 Y HN 0.056 nan 8.280 nan 0.000 0.533 40 R N 0.641 121.031 120.500 -0.183 0.000 2.096 40 R HA -0.147 4.198 4.340 0.008 0.000 0.235 40 R C 2.059 178.268 176.300 -0.151 0.000 1.127 40 R CA 1.646 57.518 56.100 -0.379 0.000 0.968 40 R CB -0.059 30.043 30.300 -0.331 0.000 0.861 40 R HN 0.315 nan 8.270 nan 0.000 0.440 41 K N 0.185 120.563 120.400 -0.036 0.000 2.097 41 K HA -0.144 4.181 4.320 0.008 0.000 0.205 41 K C 2.036 178.598 176.600 -0.064 0.000 1.050 41 K CA 0.924 57.228 56.287 0.027 0.000 0.938 41 K CB -0.178 32.348 32.500 0.043 0.000 0.718 41 K HN 0.112 nan 8.250 nan 0.000 0.442 42 L N 1.237 122.365 121.223 -0.159 0.000 1.994 42 L HA -0.167 4.178 4.340 0.008 0.000 0.208 42 L C 2.083 178.785 176.870 -0.280 0.000 1.071 42 L CA 1.497 56.217 54.840 -0.201 0.000 0.745 42 L CB -0.462 41.487 42.059 -0.183 0.000 0.892 42 L HN -0.132 nan 8.230 nan 0.000 0.431 43 V N 0.327 119.968 119.914 -0.454 0.000 2.453 43 V HA -0.279 3.846 4.120 0.008 0.000 0.252 43 V C 2.519 178.446 176.094 -0.278 0.000 1.068 43 V CA 1.760 63.775 62.300 -0.476 0.000 1.070 43 V CB -1.613 29.887 31.823 -0.538 0.000 0.664 43 V HN 0.689 nan 8.190 nan 0.000 0.461 44 G N -0.267 108.448 108.800 -0.141 0.000 2.434 44 G HA2 -0.241 3.724 3.960 0.008 0.000 0.214 44 G HA3 -0.241 3.724 3.960 0.008 0.000 0.214 44 G C 1.476 176.372 174.900 -0.007 0.000 1.202 44 G CA 0.743 45.818 45.100 -0.040 0.000 0.788 44 G HN 0.485 nan 8.290 nan 0.000 0.539 45 N N 0.567 119.290 118.700 0.039 0.000 2.104 45 N HA -0.043 4.702 4.740 0.008 0.000 0.190 45 N C 2.394 177.897 175.510 -0.012 0.000 1.024 45 N CA 0.816 53.926 53.050 0.101 0.000 0.853 45 N CB -0.325 38.179 38.487 0.029 0.000 1.008 45 N HN 0.268 nan 8.380 nan 0.000 0.424 46 L N -0.029 121.125 121.223 -0.115 0.000 2.127 46 L HA -0.227 4.118 4.340 0.008 0.000 0.211 46 L C 2.363 179.206 176.870 -0.045 0.000 1.089 46 L CA 1.111 55.883 54.840 -0.115 0.000 0.757 46 L CB -0.633 41.283 42.059 -0.240 0.000 0.899 46 L HN 0.187 nan 8.230 nan 0.000 0.434 47 Y N 0.681 120.802 120.300 -0.297 0.000 2.097 47 Y HA -0.305 4.250 4.550 0.007 0.000 0.282 47 Y C 2.272 177.989 175.900 -0.305 0.000 1.152 47 Y CA 1.519 59.395 58.100 -0.374 0.000 1.136 47 Y CB -0.699 37.405 38.460 -0.592 0.000 0.975 47 Y HN -0.016 nan 8.280 nan 0.000 0.498 48 F N -1.077 118.769 119.950 -0.173 0.000 2.186 48 F HA -0.204 4.328 4.527 0.008 0.000 0.299 48 F C 2.360 177.997 175.800 -0.271 0.000 1.090 48 F CA 1.251 59.090 58.000 -0.270 0.000 1.307 48 F CB -0.769 38.160 39.000 -0.119 0.000 1.019 48 F HN -0.105 nan 8.300 nan 0.000 0.489 49 V N -0.939 118.884 119.914 -0.151 0.000 2.261 49 V HA -0.324 3.801 4.120 0.008 0.000 0.246 49 V C 1.947 177.824 176.094 -0.362 0.000 1.047 49 V CA 1.833 63.886 62.300 -0.412 0.000 1.015 49 V CB -0.954 30.361 31.823 -0.847 0.000 0.642 49 V HN 0.264 nan 8.190 nan 0.000 0.446 50 Y N 0.657 120.793 120.300 -0.274 0.000 2.224 50 Y HA -0.191 4.364 4.550 0.008 0.000 0.289 50 Y C 2.904 178.736 175.900 -0.114 0.000 1.146 50 Y CA 1.733 59.739 58.100 -0.158 0.000 1.182 50 Y CB -0.555 37.847 38.460 -0.096 0.000 0.983 50 Y HN 0.135 nan 8.280 nan 0.000 0.524 51 S N -0.207 115.453 115.700 -0.067 0.000 2.365 51 S HA -0.305 4.170 4.470 0.008 0.000 0.225 51 S C 2.328 176.905 174.600 -0.037 0.000 1.039 51 S CA 1.269 59.401 58.200 -0.113 0.000 1.033 51 S CB -0.703 62.310 63.200 -0.312 0.000 0.887 51 S HN 0.548 nan 8.310 nan 0.000 0.447 52 A N 0.971 123.753 122.820 -0.063 0.000 1.933 52 A HA -0.049 4.276 4.320 0.008 0.000 0.218 52 A C 2.133 179.709 177.584 -0.014 0.000 1.175 52 A CA 1.387 53.398 52.037 -0.044 0.000 0.628 52 A CB -0.522 18.428 19.000 -0.084 0.000 0.814 52 A HN 0.480 nan 8.150 nan 0.000 0.444 53 M N -0.654 118.934 119.600 -0.021 0.000 2.064 53 M HA -0.147 4.338 4.480 0.008 0.000 0.260 53 M C 2.041 178.441 176.300 0.167 0.000 1.073 53 M CA 1.791 57.122 55.300 0.051 0.000 1.124 53 M CB -0.550 32.073 32.600 0.038 0.000 1.326 53 M HN 0.489 nan 8.290 nan 0.000 0.410 54 E N 0.028 120.355 120.200 0.211 0.000 2.204 54 E HA -0.226 4.129 4.350 0.008 0.000 0.195 54 E C 1.798 178.514 176.600 0.192 0.000 0.990 54 E CA 1.032 57.578 56.400 0.244 0.000 0.821 54 E CB -0.283 29.561 29.700 0.239 0.000 0.750 54 E HN 0.583 nan 8.360 nan 0.000 0.477 55 E N 1.366 121.645 120.200 0.131 0.000 2.016 55 E HA -0.191 4.164 4.350 0.008 0.000 0.190 55 E C 1.974 178.647 176.600 0.121 0.000 0.985 55 E CA 0.776 57.237 56.400 0.102 0.000 0.802 55 E CB 0.183 29.920 29.700 0.063 0.000 0.762 55 E HN 0.097 nan 8.360 nan 0.000 0.448 56 E N 0.410 120.691 120.200 0.135 0.000 2.085 56 E HA -0.211 4.143 4.350 0.008 0.000 0.194 56 E C 1.964 178.756 176.600 0.321 0.000 0.994 56 E CA 1.049 57.577 56.400 0.213 0.000 0.801 56 E CB -0.306 29.491 29.700 0.161 0.000 0.743 56 E HN 0.294 nan 8.360 nan 0.000 0.453 57 M N 0.663 120.415 119.600 0.253 0.000 2.374 57 M HA -0.030 4.455 4.480 0.008 0.000 0.264 57 M C 1.896 178.305 176.300 0.183 0.000 1.067 57 M CA 0.962 56.430 55.300 0.280 0.000 1.103 57 M CB -0.278 32.524 32.600 0.337 0.000 1.402 57 M HN 0.070 nan 8.290 nan 0.000 0.444 58 A N 0.720 123.627 122.820 0.146 0.000 1.855 58 A HA -0.208 4.117 4.320 0.008 0.000 0.215 58 A C 2.057 179.555 177.584 -0.143 0.000 1.191 58 A CA 2.001 54.035 52.037 -0.005 0.000 0.613 58 A CB -0.787 18.257 19.000 0.073 0.000 0.829 58 A HN 0.688 nan 8.150 nan 0.000 0.442 59 K N -1.686 118.652 120.400 -0.103 0.000 2.442 59 K HA 0.007 4.331 4.320 0.008 0.000 0.198 59 K C 0.494 176.834 176.600 -0.432 0.000 1.042 59 K CA 1.199 57.320 56.287 -0.277 0.000 0.958 59 K CB -0.324 31.966 32.500 -0.350 0.000 0.766 59 K HN 0.388 nan 8.250 nan 0.000 0.474 60 F N 2.335 122.218 119.950 -0.112 0.000 2.641 60 F HA 0.243 4.775 4.527 0.008 0.000 0.302 60 F C 1.292 177.001 175.800 -0.151 0.000 1.098 60 F CA -0.550 57.408 58.000 -0.070 0.000 1.318 60 F CB 0.483 39.438 39.000 -0.075 0.000 1.035 60 F HN 0.002 nan 8.300 nan 0.000 0.551 61 K N -0.661 119.583 120.400 -0.260 0.000 2.360 61 K HA -0.147 4.178 4.320 0.008 0.000 0.201 61 K C 0.311 176.775 176.600 -0.226 0.000 1.046 61 K CA 1.698 57.658 56.287 -0.546 0.000 0.940 61 K CB -0.103 31.801 32.500 -0.994 0.000 0.748 61 K HN 0.168 nan 8.250 nan 0.000 0.465 62 D N -0.079 120.257 120.400 -0.108 0.000 2.441 62 D HA -0.021 4.624 4.640 0.008 0.000 0.210 62 D C -0.011 176.296 176.300 0.012 0.000 1.102 62 D CA -0.074 53.889 54.000 -0.063 0.000 0.840 62 D CB -0.010 40.742 40.800 -0.079 0.000 0.990 62 D HN 0.280 nan 8.370 nan 0.000 0.505 63 H N 2.281 121.355 119.070 0.007 0.000 3.038 63 H HA -0.038 4.523 4.556 0.009 0.000 0.338 63 H C -1.569 173.790 175.328 0.052 0.000 1.041 63 H CA -0.464 55.639 56.048 0.091 0.000 1.394 63 H CB 1.556 31.473 29.762 0.257 0.000 1.357 63 H HN -0.182 nan 8.280 nan 0.000 0.600 64 P HA -0.163 nan 4.420 nan 0.000 0.216 64 P C 1.286 178.704 177.300 0.196 0.000 1.154 64 P CA 1.768 64.805 63.100 -0.105 0.000 0.865 64 P CB 0.282 31.847 31.700 -0.224 0.000 0.789 65 I N -2.620 118.224 120.570 0.456 0.000 2.900 65 I HA -0.066 4.109 4.170 0.008 0.000 0.251 65 I C 1.922 178.267 176.117 0.381 0.000 1.102 65 I CA 0.267 61.840 61.300 0.454 0.000 1.457 65 I CB -0.693 37.522 38.000 0.360 0.000 1.285 65 I HN -0.214 nan 8.210 nan 0.000 0.459 66 L N 1.350 122.753 121.223 0.301 0.000 2.081 66 L HA -0.237 4.108 4.340 0.008 0.000 0.212 66 L C 2.887 179.836 176.870 0.131 0.000 1.080 66 L CA 2.373 57.275 54.840 0.102 0.000 0.754 66 L CB -1.621 40.403 42.059 -0.059 0.000 0.893 66 L HN 0.420 nan 8.230 nan 0.000 0.433 67 S N -1.650 114.119 115.700 0.115 0.000 2.407 67 S HA -0.264 4.211 4.470 0.008 0.000 0.235 67 S C 1.900 176.424 174.600 -0.128 0.000 1.036 67 S CA 1.286 59.464 58.200 -0.038 0.000 1.013 67 S CB -0.784 62.339 63.200 -0.129 0.000 0.820 67 S HN 0.534 nan 8.310 nan 0.000 0.476 68 H N 1.819 120.885 119.070 -0.006 0.000 2.423 68 H HA 0.114 4.675 4.556 0.008 0.000 0.297 68 H C 1.716 176.936 175.328 -0.181 0.000 1.075 68 H CA 1.563 57.570 56.048 -0.067 0.000 1.342 68 H CB -0.138 29.612 29.762 -0.020 0.000 1.395 68 H HN 0.713 nan 8.280 nan 0.000 0.530 69 I N -2.812 117.745 120.570 -0.021 0.000 3.637 69 I HA 0.143 4.318 4.170 0.008 0.000 0.342 69 I C -0.641 175.419 176.117 -0.094 0.000 1.545 69 I CA -0.584 60.680 61.300 -0.059 0.000 1.126 69 I CB -0.174 37.886 38.000 0.101 0.000 1.375 69 I HN -0.171 nan 8.210 nan 0.000 0.467 70 Y N 2.439 122.452 120.300 -0.478 0.000 2.518 70 Y HA 0.543 5.098 4.550 0.008 0.000 0.344 70 Y C -1.407 174.210 175.900 -0.471 0.000 0.982 70 Y CA -1.512 56.418 58.100 -0.284 0.000 1.234 70 Y CB 0.435 38.797 38.460 -0.163 0.000 1.114 70 Y HN 0.194 nan 8.280 nan 0.000 0.515 71 F N 8.563 128.355 119.950 -0.262 0.000 2.564 71 F HA 0.345 4.877 4.527 0.008 0.000 0.361 71 F C -1.665 173.931 175.800 -0.340 0.000 1.161 71 F CA -2.410 55.486 58.000 -0.173 0.000 1.198 71 F CB 1.094 40.240 39.000 0.243 0.000 1.424 71 F HN 0.375 nan 8.300 nan 0.000 0.517 72 P HA -0.219 nan 4.420 nan 0.000 0.220 72 P C 0.668 177.905 177.300 -0.105 0.000 1.144 72 P CA 1.486 64.422 63.100 -0.274 0.000 0.800 72 P CB 0.331 31.884 31.700 -0.245 0.000 0.772 73 E N -0.232 119.937 120.200 -0.052 0.000 2.396 73 E HA -0.102 4.253 4.350 0.008 0.000 0.200 73 E C 1.963 178.516 176.600 -0.079 0.000 1.023 73 E CA 0.734 57.094 56.400 -0.067 0.000 0.857 73 E CB -0.805 28.832 29.700 -0.105 0.000 0.775 73 E HN 0.349 nan 8.360 nan 0.000 0.525 74 L N 0.301 121.467 121.223 -0.095 0.000 2.416 74 L HA 0.077 4.422 4.340 0.008 0.000 0.216 74 L C 0.347 177.197 176.870 -0.033 0.000 1.098 74 L CA -0.181 54.628 54.840 -0.051 0.000 0.840 74 L CB -0.162 41.720 42.059 -0.295 0.000 0.981 74 L HN 0.059 nan 8.230 nan 0.000 0.462 75 N N 1.529 120.189 118.700 -0.067 0.000 2.217 75 N HA -0.091 4.654 4.740 0.008 0.000 0.268 75 N C 0.453 175.988 175.510 0.041 0.000 1.290 75 N CA 0.122 53.206 53.050 0.057 0.000 0.831 75 N CB 0.497 39.010 38.487 0.043 0.000 1.057 75 N HN 0.205 nan 8.380 nan 0.000 0.481 76 R N 2.397 122.952 120.500 0.091 0.000 2.437 76 R HA 0.009 4.354 4.340 0.008 0.000 0.257 76 R C 1.488 177.720 176.300 -0.114 0.000 0.927 76 R CA -0.097 55.925 56.100 -0.131 0.000 1.078 76 R CB 0.206 30.283 30.300 -0.372 0.000 1.161 76 R HN 0.587 nan 8.270 nan 0.000 0.529 77 K N 1.890 122.290 120.400 -0.000 0.000 2.002 77 K HA -0.207 4.118 4.320 0.008 0.000 0.209 77 K C 1.961 178.583 176.600 0.036 0.000 1.048 77 K CA 1.596 57.904 56.287 0.034 0.000 0.930 77 K CB 0.130 32.668 32.500 0.065 0.000 0.714 77 K HN 0.043 nan 8.250 nan 0.000 0.438 78 Q N 0.339 120.148 119.800 0.015 0.000 2.226 78 Q HA -0.148 4.197 4.340 0.008 0.000 0.204 78 Q C 1.811 177.770 176.000 -0.069 0.000 0.975 78 Q CA 1.924 57.724 55.803 -0.004 0.000 0.866 78 Q CB -0.009 28.729 28.738 0.001 0.000 0.915 78 Q HN 0.476 nan 8.270 nan 0.000 0.440 79 S N -0.660 114.980 115.700 -0.100 0.000 2.414 79 S HA -0.060 4.415 4.470 0.008 0.000 0.227 79 S C 1.773 176.282 174.600 -0.151 0.000 1.022 79 S CA 0.312 58.435 58.200 -0.130 0.000 0.958 79 S CB -0.113 62.986 63.200 -0.169 0.000 0.797 79 S HN 0.298 nan 8.310 nan 0.000 0.493 80 L N 2.079 123.200 121.223 -0.169 0.000 2.217 80 L HA 0.181 4.526 4.340 0.008 0.000 0.211 80 L C 2.515 179.154 176.870 -0.386 0.000 1.107 80 L CA 1.376 56.062 54.840 -0.258 0.000 0.783 80 L CB -1.286 40.649 42.059 -0.208 0.000 0.919 80 L HN 0.433 nan 8.230 nan 0.000 0.442 81 E N -1.052 118.918 120.200 -0.382 0.000 2.072 81 E HA -0.209 4.146 4.350 0.008 0.000 0.190 81 E C 2.066 178.277 176.600 -0.648 0.000 0.982 81 E CA 0.820 56.783 56.400 -0.729 0.000 0.803 81 E CB -0.016 29.470 29.700 -0.357 0.000 0.755 81 E HN 0.573 nan 8.360 nan 0.000 0.453 82 Q N 0.558 120.166 119.800 -0.321 0.000 2.124 82 Q HA -0.184 4.161 4.340 0.008 0.000 0.202 82 Q C 1.493 177.389 176.000 -0.174 0.000 0.977 82 Q CA 1.231 56.911 55.803 -0.205 0.000 0.850 82 Q CB 0.032 28.700 28.738 -0.118 0.000 0.901 82 Q HN 0.207 nan 8.270 nan 0.000 0.429 83 D N 0.410 120.711 120.400 -0.166 0.000 2.162 83 D HA -0.052 4.593 4.640 0.008 0.000 0.203 83 D C 1.837 178.181 176.300 0.074 0.000 0.967 83 D CA 0.669 54.677 54.000 0.013 0.000 0.840 83 D CB -0.028 40.819 40.800 0.078 0.000 0.972 83 D HN 0.155 nan 8.370 nan 0.000 0.482 84 L N 0.413 121.473 121.223 -0.272 0.000 2.083 84 L HA -0.193 4.152 4.340 0.008 0.000 0.209 84 L C 2.481 179.208 176.870 -0.238 0.000 1.083 84 L CA 1.062 55.729 54.840 -0.290 0.000 0.752 84 L CB -0.272 41.260 42.059 -0.880 0.000 0.899 84 L HN 0.053 nan 8.230 nan 0.000 0.433 85 Q N -0.400 119.063 119.800 -0.562 0.000 2.226 85 Q HA -0.254 4.091 4.340 0.008 0.000 0.204 85 Q C 2.055 178.061 176.000 0.010 0.000 0.975 85 Q CA 1.649 57.330 55.803 -0.204 0.000 0.866 85 Q CB -0.129 28.512 28.738 -0.162 0.000 0.915 85 Q HN 0.459 nan 8.270 nan 0.000 0.440 86 F N -0.763 119.089 119.950 -0.163 0.000 2.234 86 F HA -0.052 4.480 4.527 0.008 0.000 0.296 86 F C 0.850 176.466 175.800 -0.306 0.000 1.089 86 F CA 1.012 58.863 58.000 -0.247 0.000 1.343 86 F CB 0.084 38.847 39.000 -0.396 0.000 1.040 86 F HN 0.092 nan 8.300 nan 0.000 0.498 87 Y N -2.589 117.670 120.300 -0.067 0.000 2.500 87 Y HA 0.023 4.579 4.550 0.010 0.000 0.270 87 Y C 0.965 176.620 175.900 -0.409 0.000 1.134 87 Y CA 0.563 58.507 58.100 -0.260 0.000 1.293 87 Y CB -0.114 38.222 38.460 -0.207 0.000 1.063 87 Y HN 0.064 nan 8.280 nan 0.000 0.534 88 Y N -0.977 119.383 120.300 0.099 0.000 2.452 88 Y HA 0.478 5.032 4.550 0.007 0.000 0.262 88 Y C 1.235 177.187 175.900 0.086 0.000 1.089 88 Y CA 0.161 58.328 58.100 0.110 0.000 1.262 88 Y CB 0.962 39.535 38.460 0.188 0.000 1.236 88 Y HN -0.040 nan 8.280 nan 0.000 0.512 89 G N 0.027 108.953 108.800 0.209 0.000 2.525 89 G HA2 -0.189 3.776 3.960 0.008 0.000 0.685 89 G HA3 -0.189 3.776 3.960 0.008 0.000 0.685 89 G C 0.635 175.695 174.900 0.268 0.000 1.290 89 G CA -0.285 44.907 45.100 0.152 0.000 0.915 89 G HN 0.373 nan 8.290 nan 0.000 0.548 90 S N -0.900 114.913 115.700 0.187 0.000 2.584 90 S HA -0.032 4.443 4.470 0.008 0.000 0.240 90 S C 1.349 176.012 174.600 0.106 0.000 0.975 90 S CA 1.666 59.990 58.200 0.206 0.000 0.949 90 S CB -0.027 63.239 63.200 0.108 0.000 0.761 90 S HN 0.675 nan 8.310 nan 0.000 0.536 91 N N 0.955 119.708 118.700 0.088 0.000 2.230 91 N HA 0.203 4.948 4.740 0.008 0.000 0.202 91 N C 1.206 176.671 175.510 -0.075 0.000 1.119 91 N CA 0.181 53.209 53.050 -0.037 0.000 0.851 91 N CB -0.092 38.396 38.487 0.002 0.000 0.990 91 N HN 0.718 nan 8.380 nan 0.000 0.497 92 W N 0.648 121.942 121.300 -0.010 0.000 2.304 92 W HA -0.241 4.423 4.660 0.007 0.000 0.315 92 W C 1.471 177.892 176.519 -0.163 0.000 1.233 92 W CA 0.636 57.940 57.345 -0.069 0.000 1.261 92 W CB -1.099 28.356 29.460 -0.008 0.000 1.150 92 W HN 0.044 nan 8.180 nan 0.000 0.494 93 R N 1.168 120.881 120.500 -1.313 0.000 2.244 93 R HA -0.220 4.125 4.340 0.008 0.000 0.252 93 R C 2.403 178.426 176.300 -0.463 0.000 1.177 93 R CA 2.451 57.813 56.100 -1.229 0.000 1.004 93 R CB -0.408 29.111 30.300 -1.302 0.000 0.873 93 R HN 0.454 nan 8.270 nan 0.000 0.469 94 Q N -1.552 118.052 119.800 -0.327 0.000 2.378 94 Q HA 0.016 4.361 4.340 0.008 0.000 0.216 94 Q C 1.094 177.009 176.000 -0.141 0.000 0.892 94 Q CA 0.554 56.249 55.803 -0.181 0.000 0.931 94 Q CB 0.710 29.361 28.738 -0.145 0.000 1.086 94 Q HN 0.463 nan 8.270 nan 0.000 0.528 95 E N 0.276 120.362 120.200 -0.190 0.000 2.400 95 E HA 0.028 4.383 4.350 0.008 0.000 0.195 95 E C 0.015 176.384 176.600 -0.384 0.000 1.012 95 E CA -0.052 56.196 56.400 -0.254 0.000 0.875 95 E CB 0.697 30.236 29.700 -0.268 0.000 0.859 95 E HN 0.003 nan 8.360 nan 0.000 0.498 96 V N 2.546 122.272 119.914 -0.313 0.000 2.475 96 V HA 0.055 4.180 4.120 0.008 0.000 0.292 96 V C 0.592 176.740 176.094 0.090 0.000 1.003 96 V CA 0.659 62.873 62.300 -0.143 0.000 1.120 96 V CB -0.578 31.309 31.823 0.106 0.000 0.937 96 V HN 0.172 nan 8.190 nan 0.000 0.476 97 K N 5.329 125.783 120.400 0.089 0.000 2.240 97 K HA 0.879 5.204 4.320 0.008 0.000 0.237 97 K C -0.427 176.320 176.600 0.245 0.000 1.027 97 K CA -0.789 55.566 56.287 0.113 0.000 0.937 97 K CB 1.597 34.133 32.500 0.060 0.000 1.171 97 K HN 0.651 nan 8.250 nan 0.000 0.479 98 I N 1.475 122.091 120.570 0.076 0.000 2.649 98 I HA 0.309 4.484 4.170 0.008 0.000 0.289 98 I C -0.165 175.944 176.117 -0.014 0.000 1.222 98 I CA -0.236 61.089 61.300 0.041 0.000 1.046 98 I CB 1.605 39.378 38.000 -0.378 0.000 1.272 98 I HN 0.963 nan 8.210 nan 0.000 0.425 99 S N 5.985 121.694 115.700 0.015 0.000 2.681 99 S HA 0.637 5.111 4.470 0.008 0.000 0.270 99 S C 1.360 175.947 174.600 -0.022 0.000 1.209 99 S CA 0.088 58.284 58.200 -0.007 0.000 0.988 99 S CB 1.627 64.824 63.200 -0.004 0.000 1.006 99 S HN 0.825 nan 8.310 nan 0.000 0.558 100 A N 1.301 124.107 122.820 -0.023 0.000 1.892 100 A HA 0.049 4.374 4.320 0.008 0.000 0.218 100 A C 2.413 179.985 177.584 -0.020 0.000 1.188 100 A CA 2.198 54.220 52.037 -0.025 0.000 0.631 100 A CB -1.802 17.185 19.000 -0.022 0.000 0.822 100 A HN 1.392 nan 8.150 nan 0.000 0.447 101 A N -0.712 122.095 122.820 -0.021 0.000 1.902 101 A HA 0.138 4.463 4.320 0.008 0.000 0.217 101 A C 2.428 180.021 177.584 0.016 0.000 1.181 101 A CA 1.909 53.931 52.037 -0.024 0.000 0.623 101 A CB -1.389 17.578 19.000 -0.054 0.000 0.818 101 A HN 0.802 nan 8.150 nan 0.000 0.443 102 G N -1.073 107.739 108.800 0.021 0.000 2.432 102 G HA2 -0.227 3.738 3.960 0.008 0.000 0.219 102 G HA3 -0.227 3.738 3.960 0.008 0.000 0.219 102 G C 1.610 176.538 174.900 0.046 0.000 1.135 102 G CA 1.325 46.461 45.100 0.059 0.000 0.767 102 G HN 0.552 nan 8.290 nan 0.000 0.550 103 Q N 0.578 120.378 119.800 -0.001 0.000 2.137 103 Q HA 0.280 4.625 4.340 0.008 0.000 0.198 103 Q C 2.638 178.640 176.000 0.003 0.000 0.960 103 Q CA 1.536 57.321 55.803 -0.030 0.000 0.847 103 Q CB -0.523 28.180 28.738 -0.059 0.000 0.915 103 Q HN 0.323 nan 8.270 nan 0.000 0.448 104 A N -0.343 122.487 122.820 0.016 0.000 1.908 104 A HA -0.208 4.117 4.320 0.008 0.000 0.218 104 A C 1.973 179.599 177.584 0.070 0.000 1.181 104 A CA 1.566 53.614 52.037 0.018 0.000 0.627 104 A CB -1.108 17.889 19.000 -0.006 0.000 0.818 104 A HN 0.557 nan 8.150 nan 0.000 0.445 105 Y N 0.752 121.013 120.300 -0.066 0.000 2.070 105 Y HA -0.194 4.361 4.550 0.008 0.000 0.280 105 Y C 2.630 178.474 175.900 -0.093 0.000 1.148 105 Y CA 1.514 59.569 58.100 -0.075 0.000 1.125 105 Y CB -0.818 37.584 38.460 -0.096 0.000 0.975 105 Y HN 0.084 nan 8.280 nan 0.000 0.492 106 V N 0.515 120.471 119.914 0.069 0.000 2.332 106 V HA -0.309 3.816 4.120 0.008 0.000 0.248 106 V C 2.113 178.188 176.094 -0.032 0.000 1.055 106 V CA 2.194 64.466 62.300 -0.047 0.000 1.038 106 V CB -0.735 31.053 31.823 -0.059 0.000 0.651 106 V HN 0.305 nan 8.190 nan 0.000 0.450 107 D N -0.180 120.214 120.400 -0.010 0.000 2.123 107 D HA -0.193 4.452 4.640 0.008 0.000 0.196 107 D C 2.295 178.585 176.300 -0.017 0.000 0.992 107 D CA 1.389 55.379 54.000 -0.017 0.000 0.833 107 D CB -0.325 40.468 40.800 -0.012 0.000 0.954 107 D HN 0.279 nan 8.370 nan 0.000 0.455 108 R N 0.946 121.447 120.500 0.002 0.000 2.081 108 R HA -0.071 4.274 4.340 0.008 0.000 0.235 108 R C 1.957 178.200 176.300 -0.096 0.000 1.131 108 R CA 1.034 57.129 56.100 -0.007 0.000 0.960 108 R CB -0.818 29.512 30.300 0.050 0.000 0.856 108 R HN 0.070 nan 8.270 nan 0.000 0.436 109 V N 1.447 121.262 119.914 -0.166 0.000 2.295 109 V HA -0.231 3.894 4.120 0.008 0.000 0.246 109 V C 2.524 178.528 176.094 -0.149 0.000 1.049 109 V CA 2.068 64.194 62.300 -0.290 0.000 1.024 109 V CB -0.551 31.110 31.823 -0.269 0.000 0.648 109 V HN 0.279 nan 8.190 nan 0.000 0.447 110 R N -0.067 120.383 120.500 -0.083 0.000 2.081 110 R HA -0.173 4.172 4.340 0.008 0.000 0.235 110 R C 2.318 178.604 176.300 -0.023 0.000 1.131 110 R CA 1.716 57.793 56.100 -0.037 0.000 0.960 110 R CB -0.830 29.455 30.300 -0.026 0.000 0.856 110 R HN 0.691 nan 8.270 nan 0.000 0.436 111 Q N 0.657 120.441 119.800 -0.027 0.000 2.096 111 Q HA -0.112 4.233 4.340 0.008 0.000 0.204 111 Q C 1.885 177.877 176.000 -0.013 0.000 0.982 111 Q CA 1.614 57.409 55.803 -0.012 0.000 0.850 111 Q CB 0.068 28.801 28.738 -0.007 0.000 0.901 111 Q HN 0.116 nan 8.270 nan 0.000 0.422 112 V N 0.903 120.797 119.914 -0.034 0.000 2.667 112 V HA -0.158 3.967 4.120 0.008 0.000 0.252 112 V C 2.239 178.286 176.094 -0.078 0.000 1.065 112 V CA 1.416 63.693 62.300 -0.038 0.000 1.083 112 V CB -0.458 31.351 31.823 -0.024 0.000 0.692 112 V HN 0.500 nan 8.190 nan 0.000 0.468 113 A N -0.342 122.433 122.820 -0.075 0.000 1.968 113 A HA 0.036 4.361 4.320 0.008 0.000 0.217 113 A C 2.346 179.960 177.584 0.050 0.000 1.169 113 A CA 1.676 53.667 52.037 -0.076 0.000 0.638 113 A CB -0.438 18.582 19.000 0.034 0.000 0.812 113 A HN 0.534 nan 8.150 nan 0.000 0.446 114 A N -0.543 122.308 122.820 0.052 0.000 1.898 114 A HA 0.015 4.340 4.320 0.008 0.000 0.214 114 A C 2.325 179.946 177.584 0.062 0.000 1.183 114 A CA 2.234 54.316 52.037 0.075 0.000 0.622 114 A CB -0.808 18.220 19.000 0.047 0.000 0.824 114 A HN 0.719 nan 8.150 nan 0.000 0.444 115 T N -5.179 109.393 114.554 0.031 0.000 2.990 115 T HA 0.572 4.927 4.350 0.008 0.000 0.250 115 T C 0.398 175.110 174.700 0.020 0.000 1.041 115 T CA 0.800 62.917 62.100 0.029 0.000 1.010 115 T CB 0.437 69.318 68.868 0.021 0.000 1.003 115 T HN 1.156 nan 8.240 nan 0.000 0.499 116 A N 2.257 125.073 122.820 -0.008 0.000 3.200 116 A HA 0.543 4.868 4.320 0.008 0.000 0.274 116 A C -2.154 175.370 177.584 -0.100 0.000 1.220 116 A CA -0.808 51.215 52.037 -0.022 0.000 0.904 116 A CB 0.619 19.618 19.000 -0.002 0.000 1.415 116 A HN 0.104 nan 8.150 nan 0.000 0.630 117 P HA -0.232 nan 4.420 nan 0.000 0.222 117 P C 1.101 178.151 177.300 -0.417 0.000 1.142 117 P CA 1.567 64.358 63.100 -0.514 0.000 0.788 117 P CB 0.227 31.332 31.700 -0.991 0.000 0.767 118 E N 0.789 120.859 120.200 -0.217 0.000 2.208 118 E HA -0.113 4.242 4.350 0.008 0.000 0.193 118 E C 1.959 178.526 176.600 -0.056 0.000 0.988 118 E CA 0.708 57.035 56.400 -0.121 0.000 0.828 118 E CB -1.202 28.492 29.700 -0.010 0.000 0.763 118 E HN 0.323 nan 8.360 nan 0.000 0.478 119 L N 0.441 121.645 121.223 -0.032 0.000 2.549 119 L HA -0.055 4.290 4.340 0.008 0.000 0.229 119 L C 2.087 179.024 176.870 0.111 0.000 1.158 119 L CA -0.001 54.861 54.840 0.037 0.000 0.842 119 L CB -0.338 41.758 42.059 0.061 0.000 0.952 119 L HN 0.094 nan 8.230 nan 0.000 0.452 120 L N -0.277 120.965 121.223 0.033 0.000 2.376 120 L HA -0.106 4.239 4.340 0.008 0.000 0.219 120 L C 2.432 179.399 176.870 0.162 0.000 1.133 120 L CA 1.281 56.179 54.840 0.096 0.000 0.816 120 L CB -0.391 41.616 42.059 -0.086 0.000 0.933 120 L HN 0.205 nan 8.230 nan 0.000 0.449 121 V N -2.365 117.616 119.914 0.111 0.000 2.809 121 V HA -0.080 4.045 4.120 0.008 0.000 0.256 121 V C 2.295 178.517 176.094 0.212 0.000 1.080 121 V CA 1.390 63.790 62.300 0.166 0.000 1.102 121 V CB -0.736 31.147 31.823 0.101 0.000 0.705 121 V HN 0.281 nan 8.190 nan 0.000 0.475 122 A N -0.622 122.279 122.820 0.136 0.000 1.929 122 A HA -0.101 4.224 4.320 0.008 0.000 0.216 122 A C 2.119 179.740 177.584 0.061 0.000 1.176 122 A CA 1.511 53.599 52.037 0.084 0.000 0.628 122 A CB -0.889 18.078 19.000 -0.054 0.000 0.816 122 A HN 0.746 nan 8.150 nan 0.000 0.444 123 H N -0.987 118.179 119.070 0.159 0.000 2.428 123 H HA -0.030 4.531 4.556 0.008 0.000 0.296 123 H C 2.461 177.864 175.328 0.124 0.000 1.062 123 H CA 1.405 57.520 56.048 0.111 0.000 1.350 123 H CB -0.073 29.731 29.762 0.071 0.000 1.403 123 H HN 0.550 nan 8.280 nan 0.000 0.533 124 S N 0.205 116.123 115.700 0.364 0.000 2.406 124 S HA -0.154 4.321 4.470 0.008 0.000 0.228 124 S C 2.069 176.975 174.600 0.509 0.000 1.020 124 S CA 0.654 59.170 58.200 0.528 0.000 0.965 124 S CB -0.256 63.307 63.200 0.605 0.000 0.798 124 S HN 0.471 nan 8.310 nan 0.000 0.488 125 Y N 2.029 122.526 120.300 0.329 0.000 2.153 125 Y HA -0.031 4.523 4.550 0.008 0.000 0.289 125 Y C 2.455 178.445 175.900 0.151 0.000 1.127 125 Y CA 2.229 60.505 58.100 0.293 0.000 1.131 125 Y CB -1.048 37.575 38.460 0.271 0.000 0.995 125 Y HN 0.205 nan 8.280 nan 0.000 0.505 126 T N 1.516 116.073 114.554 0.004 0.000 2.665 126 T HA -0.180 4.175 4.350 0.008 0.000 0.268 126 T C 1.882 176.396 174.700 -0.310 0.000 1.035 126 T CA 1.774 63.724 62.100 -0.251 0.000 1.151 126 T CB -0.121 68.604 68.868 -0.238 0.000 0.862 126 T HN 0.187 nan 8.240 nan 0.000 0.438 127 R N 0.039 120.402 120.500 -0.228 0.000 2.052 127 R HA 0.110 4.455 4.340 0.008 0.000 0.224 127 R C 2.345 178.564 176.300 -0.135 0.000 1.165 127 R CA 1.297 57.251 56.100 -0.242 0.000 0.939 127 R CB -1.330 28.640 30.300 -0.552 0.000 0.834 127 R HN 0.452 nan 8.270 nan 0.000 0.435 128 Y N 1.138 121.500 120.300 0.102 0.000 2.097 128 Y HA -0.171 4.384 4.550 0.009 0.000 0.282 128 Y C 2.265 178.072 175.900 -0.156 0.000 1.152 128 Y CA 0.939 59.072 58.100 0.055 0.000 1.136 128 Y CB -0.901 37.609 38.460 0.082 0.000 0.975 128 Y HN -0.010 nan 8.280 nan 0.000 0.498 129 L N 0.145 121.270 121.223 -0.163 0.000 2.201 129 L HA -0.010 4.335 4.340 0.008 0.000 0.212 129 L C 2.284 179.044 176.870 -0.183 0.000 1.105 129 L CA 1.978 56.641 54.840 -0.295 0.000 0.775 129 L CB -1.154 40.711 42.059 -0.324 0.000 0.913 129 L HN 0.212 nan 8.230 nan 0.000 0.440 130 G N -1.254 107.447 108.800 -0.164 0.000 2.403 130 G HA2 -0.212 3.752 3.960 0.008 0.000 0.216 130 G HA3 -0.212 3.752 3.960 0.008 0.000 0.216 130 G C 1.245 176.166 174.900 0.034 0.000 1.154 130 G CA 0.691 45.764 45.100 -0.045 0.000 0.784 130 G HN 0.407 nan 8.290 nan 0.000 0.538 131 D N 0.317 120.748 120.400 0.051 0.000 2.144 131 D HA -0.066 4.579 4.640 0.008 0.000 0.200 131 D C 2.319 178.684 176.300 0.109 0.000 0.978 131 D CA 0.459 54.519 54.000 0.099 0.000 0.833 131 D CB -0.159 40.728 40.800 0.145 0.000 0.961 131 D HN 0.181 nan 8.370 nan 0.000 0.470 132 L N 0.527 121.716 121.223 -0.056 0.000 2.291 132 L HA -0.041 4.304 4.340 0.008 0.000 0.214 132 L C 2.128 178.932 176.870 -0.111 0.000 1.120 132 L CA 1.162 55.845 54.840 -0.261 0.000 0.799 132 L CB -0.084 41.727 42.059 -0.414 0.000 0.925 132 L HN -0.146 nan 8.230 nan 0.000 0.446 133 S N -1.421 114.254 115.700 -0.041 0.000 2.398 133 S HA 0.092 4.567 4.470 0.008 0.000 0.220 133 S C 1.760 176.380 174.600 0.035 0.000 1.046 133 S CA 0.667 58.862 58.200 -0.008 0.000 0.953 133 S CB -0.377 62.820 63.200 -0.006 0.000 0.856 133 S HN 0.486 nan 8.310 nan 0.000 0.506 134 G N 1.129 109.976 108.800 0.078 0.000 2.712 134 G HA2 0.245 4.210 3.960 0.008 0.000 0.212 134 G HA3 0.245 4.210 3.960 0.008 0.000 0.212 134 G C 1.280 176.235 174.900 0.092 0.000 1.142 134 G CA 0.617 45.777 45.100 0.100 0.000 0.789 134 G HN 0.525 nan 8.290 nan 0.000 0.535 135 G N 1.268 110.139 108.800 0.120 0.000 2.907 135 G HA2 -0.409 3.556 3.960 0.008 0.000 0.235 135 G HA3 -0.409 3.556 3.960 0.008 0.000 0.235 135 G C 1.664 176.608 174.900 0.072 0.000 1.198 135 G CA 1.385 46.590 45.100 0.174 0.000 0.766 135 G HN 0.375 nan 8.290 nan 0.000 0.763 136 Q N 0.152 119.979 119.800 0.046 0.000 2.234 136 Q HA -0.002 4.343 4.340 0.008 0.000 0.206 136 Q C 2.775 178.746 176.000 -0.049 0.000 0.980 136 Q CA 0.944 56.745 55.803 -0.003 0.000 0.869 136 Q CB -0.285 28.460 28.738 0.011 0.000 0.912 136 Q HN 0.727 nan 8.270 nan 0.000 0.436 137 I N 0.033 120.586 120.570 -0.028 0.000 2.233 137 I HA -0.254 3.921 4.170 0.008 0.000 0.243 137 I C 2.169 178.254 176.117 -0.053 0.000 1.093 137 I CA 0.785 62.070 61.300 -0.025 0.000 1.380 137 I CB -0.248 37.761 38.000 0.014 0.000 1.067 137 I HN 0.126 nan 8.210 nan 0.000 0.413 138 L N 0.623 121.798 121.223 -0.081 0.000 2.083 138 L HA -0.234 4.111 4.340 0.008 0.000 0.209 138 L C 2.617 179.269 176.870 -0.363 0.000 1.083 138 L CA 1.306 56.086 54.840 -0.100 0.000 0.752 138 L CB -0.621 41.369 42.059 -0.115 0.000 0.899 138 L HN 0.242 nan 8.230 nan 0.000 0.433 139 K N 1.011 121.040 120.400 -0.620 0.000 1.991 139 K HA -0.239 4.086 4.320 0.008 0.000 0.212 139 K C 2.130 178.592 176.600 -0.230 0.000 1.049 139 K CA 1.769 57.723 56.287 -0.556 0.000 0.932 139 K CB 0.005 32.338 32.500 -0.279 0.000 0.717 139 K HN 0.206 nan 8.250 nan 0.000 0.441 140 K N 0.494 120.803 120.400 -0.152 0.000 2.032 140 K HA -0.148 4.177 4.320 0.008 0.000 0.209 140 K C 2.209 178.731 176.600 -0.130 0.000 1.048 140 K CA 1.939 58.162 56.287 -0.106 0.000 0.927 140 K CB -0.285 32.170 32.500 -0.075 0.000 0.712 140 K HN 0.216 nan 8.250 nan 0.000 0.441 141 I N 1.195 121.684 120.570 -0.135 0.000 2.163 141 I HA -0.313 3.862 4.170 0.008 0.000 0.243 141 I C 2.608 178.524 176.117 -0.336 0.000 1.085 141 I CA 1.226 62.400 61.300 -0.211 0.000 1.347 141 I CB -0.489 37.409 38.000 -0.170 0.000 1.044 141 I HN 0.199 nan 8.210 nan 0.000 0.408 142 A N 0.291 122.938 122.820 -0.288 0.000 1.883 142 A HA -0.281 4.044 4.320 0.008 0.000 0.217 142 A C 2.257 179.706 177.584 -0.224 0.000 1.186 142 A CA 1.750 53.600 52.037 -0.311 0.000 0.624 142 A CB -0.753 18.184 19.000 -0.105 0.000 0.822 142 A HN 0.478 nan 8.150 nan 0.000 0.444 143 Q N -0.705 119.006 119.800 -0.149 0.000 2.096 143 Q HA -0.220 4.125 4.340 0.008 0.000 0.204 143 Q C 1.904 177.832 176.000 -0.119 0.000 0.982 143 Q CA 1.804 57.541 55.803 -0.110 0.000 0.850 143 Q CB -0.252 28.441 28.738 -0.076 0.000 0.901 143 Q HN 0.729 nan 8.270 nan 0.000 0.422 144 N N 0.021 118.639 118.700 -0.137 0.000 2.250 144 N HA -0.037 4.708 4.740 0.008 0.000 0.181 144 N C 1.467 176.888 175.510 -0.148 0.000 1.017 144 N CA 1.140 54.115 53.050 -0.125 0.000 0.866 144 N CB -0.136 38.280 38.487 -0.118 0.000 0.985 144 N HN 0.229 nan 8.380 nan 0.000 0.429 145 A N 0.286 122.978 122.820 -0.213 0.000 1.930 145 A HA 0.024 4.349 4.320 0.008 0.000 0.217 145 A C 1.623 179.098 177.584 -0.182 0.000 1.175 145 A CA 1.039 52.935 52.037 -0.234 0.000 0.627 145 A CB -0.215 18.559 19.000 -0.378 0.000 0.815 145 A HN 0.207 nan 8.150 nan 0.000 0.443 146 M N -0.598 118.899 119.600 -0.170 0.000 2.549 146 M HA 0.166 4.651 4.480 0.008 0.000 0.273 146 M C 0.302 176.557 176.300 -0.075 0.000 1.213 146 M CA -0.118 55.123 55.300 -0.099 0.000 0.976 146 M CB -0.454 32.110 32.600 -0.060 0.000 1.457 146 M HN 0.598 nan 8.290 nan 0.000 0.485 147 N N 1.767 120.413 118.700 -0.091 0.000 2.707 147 N HA -0.196 4.549 4.740 0.008 0.000 0.253 147 N C -1.144 174.285 175.510 -0.134 0.000 0.998 147 N CA -0.162 52.836 53.050 -0.086 0.000 0.751 147 N CB -0.222 38.229 38.487 -0.061 0.000 0.920 147 N HN 0.244 nan 8.380 nan 0.000 0.539 148 L N 1.740 122.877 121.223 -0.143 0.000 2.272 148 L HA 0.430 4.775 4.340 0.008 0.000 0.289 148 L C 0.743 177.504 176.870 -0.181 0.000 1.032 148 L CA -0.408 54.302 54.840 -0.218 0.000 0.810 148 L CB 1.175 43.159 42.059 -0.125 0.000 1.205 148 L HN 0.292 nan 8.230 nan 0.000 0.422 149 H N 1.738 120.774 119.070 -0.056 0.000 4.373 149 H HA 0.434 4.995 4.556 0.009 0.000 0.135 149 H C -0.682 174.582 175.328 -0.107 0.000 1.480 149 H CA -0.261 55.749 56.048 -0.062 0.000 1.286 149 H CB -0.609 29.131 29.762 -0.037 0.000 1.282 149 H HN 0.522 nan 8.280 nan 0.000 0.482 150 D N 0.656 121.282 120.400 0.377 0.000 2.312 150 D HA 0.415 5.060 4.640 0.008 0.000 0.252 150 D C 0.264 176.561 176.300 -0.004 0.000 1.150 150 D CA 0.259 54.314 54.000 0.091 0.000 0.870 150 D CB 0.968 41.757 40.800 -0.018 0.000 1.153 150 D HN 1.036 nan 8.370 nan 0.000 0.457 151 G N 0.582 109.193 108.800 -0.314 0.000 3.101 151 G HA2 0.433 4.398 3.960 0.008 0.000 0.672 151 G HA3 0.433 4.398 3.960 0.008 0.000 0.672 151 G C 0.485 174.513 174.900 -1.454 0.000 1.331 151 G CA -0.067 44.502 45.100 -0.886 0.000 0.925 151 G HN 1.255 nan 8.290 nan 0.000 0.596 152 G N 0.200 108.305 108.800 -1.159 0.000 2.176 152 G HA2 0.048 4.013 3.960 0.008 0.000 0.252 152 G HA3 0.048 4.013 3.960 0.008 0.000 0.252 152 G C 0.776 175.717 174.900 0.069 0.000 1.024 152 G CA 1.489 46.258 45.100 -0.551 0.000 0.755 152 G HN 1.896 nan 8.290 nan 0.000 0.507 153 T N -1.284 113.272 114.554 0.004 0.000 3.130 153 T HA 0.496 4.851 4.350 0.008 0.000 0.288 153 T C 2.361 177.162 174.700 0.168 0.000 0.936 153 T CA 1.263 63.495 62.100 0.220 0.000 0.897 153 T CB -0.082 68.865 68.868 0.130 0.000 1.178 153 T HN 1.157 nan 8.240 nan 0.000 0.543 154 A N 0.945 123.778 122.820 0.021 0.000 1.958 154 A HA -0.136 4.189 4.320 0.008 0.000 0.221 154 A C 1.772 179.290 177.584 -0.109 0.000 1.178 154 A CA 1.754 53.762 52.037 -0.048 0.000 0.642 154 A CB -1.105 17.845 19.000 -0.082 0.000 0.816 154 A HN 0.653 nan 8.150 nan 0.000 0.453 155 F N -0.786 118.960 119.950 -0.340 0.000 2.184 155 F HA -0.309 4.223 4.527 0.009 0.000 0.301 155 F C 1.793 177.202 175.800 -0.652 0.000 1.076 155 F CA 1.885 59.539 58.000 -0.578 0.000 1.295 155 F CB -0.118 38.447 39.000 -0.725 0.000 1.026 155 F HN 0.378 nan 8.300 nan 0.000 0.494 156 Y N -0.039 120.124 120.300 -0.228 0.000 2.511 156 Y HA 0.164 4.719 4.550 0.007 0.000 0.279 156 Y C 0.314 176.111 175.900 -0.172 0.000 1.157 156 Y CA -0.091 57.860 58.100 -0.248 0.000 1.300 156 Y CB -0.404 38.032 38.460 -0.040 0.000 1.052 156 Y HN 0.004 nan 8.280 nan 0.000 0.529 157 E N 0.305 120.433 120.200 -0.120 0.000 2.156 157 E HA 0.300 4.655 4.350 0.008 0.000 0.279 157 E C -1.428 175.031 176.600 -0.236 0.000 0.965 157 E CA -0.594 55.771 56.400 -0.057 0.000 0.789 157 E CB 0.733 30.416 29.700 -0.028 0.000 1.098 157 E HN -0.002 nan 8.360 nan 0.000 0.397 158 F N 2.134 122.025 119.950 -0.099 0.000 2.293 158 F HA 0.289 4.821 4.527 0.008 0.000 0.370 158 F C 1.085 176.818 175.800 -0.112 0.000 1.090 158 F CA -0.483 57.437 58.000 -0.134 0.000 1.133 158 F CB 0.882 39.768 39.000 -0.190 0.000 1.360 158 F HN 0.645 nan 8.300 nan 0.000 0.489 159 A N 1.798 124.621 122.820 0.006 0.000 1.841 159 A HA -0.224 4.101 4.320 0.008 0.000 0.216 159 A C 1.660 179.245 177.584 0.001 0.000 1.199 159 A CA 2.064 54.099 52.037 -0.004 0.000 0.621 159 A CB -0.654 18.329 19.000 -0.029 0.000 0.835 159 A HN 0.641 nan 8.150 nan 0.000 0.445 160 D N -0.598 119.797 120.400 -0.008 0.000 2.371 160 D HA 0.122 4.767 4.640 0.008 0.000 0.234 160 D C -0.065 176.206 176.300 -0.048 0.000 1.049 160 D CA 0.461 54.450 54.000 -0.020 0.000 0.907 160 D CB -0.131 40.657 40.800 -0.021 0.000 0.891 160 D HN 0.415 nan 8.370 nan 0.000 0.531 161 I N 0.938 121.474 120.570 -0.058 0.000 2.405 161 I HA 0.102 4.277 4.170 0.008 0.000 0.280 161 I C 0.339 176.418 176.117 -0.062 0.000 1.027 161 I CA -0.596 60.624 61.300 -0.132 0.000 1.161 161 I CB 1.645 39.448 38.000 -0.328 0.000 1.300 161 I HN -0.219 nan 8.210 nan 0.000 0.463 162 D N 3.077 123.460 120.400 -0.028 0.000 2.088 162 D HA -0.146 4.499 4.640 0.008 0.000 0.196 162 D C 0.730 177.025 176.300 -0.008 0.000 0.983 162 D CA 1.629 55.625 54.000 -0.007 0.000 0.846 162 D CB 0.124 40.929 40.800 0.008 0.000 0.992 162 D HN 0.446 nan 8.370 nan 0.000 0.448 163 D N 0.702 121.105 120.400 0.005 0.000 2.428 163 D HA 0.046 4.691 4.640 0.008 0.000 0.221 163 D C 0.431 176.739 176.300 0.012 0.000 1.123 163 D CA -0.028 53.978 54.000 0.010 0.000 0.869 163 D CB 0.799 41.613 40.800 0.023 0.000 1.032 163 D HN 0.089 nan 8.370 nan 0.000 0.506 164 E N 2.152 122.335 120.200 -0.029 0.000 2.274 164 E HA -0.102 4.252 4.350 0.008 0.000 0.194 164 E C 1.365 177.963 176.600 -0.003 0.000 0.996 164 E CA 0.432 56.793 56.400 -0.064 0.000 0.840 164 E CB 0.550 30.164 29.700 -0.143 0.000 0.772 164 E HN 0.286 nan 8.360 nan 0.000 0.491 165 K N 0.671 121.072 120.400 0.001 0.000 2.116 165 K HA 0.033 4.358 4.320 0.008 0.000 0.203 165 K C 2.062 178.669 176.600 0.012 0.000 1.052 165 K CA 0.890 57.179 56.287 0.003 0.000 0.952 165 K CB -0.139 32.360 32.500 -0.002 0.000 0.729 165 K HN 0.059 nan 8.250 nan 0.000 0.446 166 A N 0.449 123.283 122.820 0.023 0.000 1.930 166 A HA -0.128 4.197 4.320 0.008 0.000 0.217 166 A C 2.070 179.650 177.584 -0.006 0.000 1.175 166 A CA 0.932 52.976 52.037 0.011 0.000 0.627 166 A CB -0.650 18.364 19.000 0.023 0.000 0.815 166 A HN 0.270 nan 8.150 nan 0.000 0.443 167 F N 0.836 120.727 119.950 -0.098 0.000 2.134 167 F HA -0.152 4.380 4.527 0.008 0.000 0.299 167 F C 2.147 177.864 175.800 -0.138 0.000 1.097 167 F CA 2.053 59.963 58.000 -0.151 0.000 1.264 167 F CB -0.088 38.787 39.000 -0.209 0.000 1.001 167 F HN 0.116 nan 8.300 nan 0.000 0.479 168 K N -0.052 120.342 120.400 -0.009 0.000 2.103 168 K HA -0.193 4.132 4.320 0.008 0.000 0.207 168 K C 1.770 178.335 176.600 -0.057 0.000 1.048 168 K CA 1.452 57.721 56.287 -0.031 0.000 0.930 168 K CB -0.306 32.193 32.500 -0.002 0.000 0.716 168 K HN 0.277 nan 8.250 nan 0.000 0.444 169 N N 0.172 118.828 118.700 -0.073 0.000 2.142 169 N HA -0.095 4.650 4.740 0.008 0.000 0.186 169 N C 1.736 177.178 175.510 -0.113 0.000 1.023 169 N CA 1.356 54.370 53.050 -0.061 0.000 0.852 169 N CB -0.503 37.959 38.487 -0.042 0.000 0.998 169 N HN 0.122 nan 8.380 nan 0.000 0.424 170 T N 0.312 114.728 114.554 -0.229 0.000 2.746 170 T HA -0.158 4.197 4.350 0.008 0.000 0.267 170 T C 1.741 176.256 174.700 -0.307 0.000 1.039 170 T CA 0.971 62.900 62.100 -0.284 0.000 1.142 170 T CB -0.432 68.163 68.868 -0.455 0.000 0.866 170 T HN 0.283 nan 8.240 nan 0.000 0.444 171 Y N 2.051 121.984 120.300 -0.612 0.000 2.200 171 Y HA -0.073 4.482 4.550 0.008 0.000 0.290 171 Y C 2.495 178.342 175.900 -0.089 0.000 1.137 171 Y CA 1.189 59.035 58.100 -0.424 0.000 1.163 171 Y CB -0.100 38.052 38.460 -0.515 0.000 0.988 171 Y HN 0.014 nan 8.280 nan 0.000 0.518 172 R N -0.538 120.021 120.500 0.098 0.000 2.092 172 R HA -0.190 4.155 4.340 0.008 0.000 0.231 172 R C 2.215 178.506 176.300 -0.016 0.000 1.119 172 R CA 1.458 57.613 56.100 0.092 0.000 0.970 172 R CB -0.377 29.980 30.300 0.095 0.000 0.864 172 R HN 0.303 nan 8.270 nan 0.000 0.440 173 Q N 0.942 120.720 119.800 -0.037 0.000 2.084 173 Q HA -0.065 4.280 4.340 0.008 0.000 0.202 173 Q C 1.951 177.922 176.000 -0.048 0.000 0.978 173 Q CA 1.927 57.708 55.803 -0.037 0.000 0.844 173 Q CB -0.278 28.442 28.738 -0.031 0.000 0.898 173 Q HN 0.325 nan 8.270 nan 0.000 0.426 174 A N 0.071 122.857 122.820 -0.057 0.000 1.940 174 A HA -0.227 4.098 4.320 0.008 0.000 0.219 174 A C 2.104 179.634 177.584 -0.089 0.000 1.176 174 A CA 1.925 53.946 52.037 -0.026 0.000 0.631 174 A CB -0.594 18.438 19.000 0.054 0.000 0.814 174 A HN 0.515 nan 8.150 nan 0.000 0.446 175 M N -0.522 118.996 119.600 -0.136 0.000 2.132 175 M HA -0.112 4.373 4.480 0.008 0.000 0.263 175 M C 1.566 177.818 176.300 -0.079 0.000 1.065 175 M CA 1.164 56.401 55.300 -0.105 0.000 1.122 175 M CB -0.523 32.031 32.600 -0.078 0.000 1.365 175 M HN 0.377 nan 8.290 nan 0.000 0.411 176 N N 0.543 119.205 118.700 -0.064 0.000 2.381 176 N HA -0.109 4.636 4.740 0.008 0.000 0.182 176 N C 0.590 176.056 175.510 -0.073 0.000 1.025 176 N CA 1.072 54.088 53.050 -0.057 0.000 0.888 176 N CB -0.284 38.180 38.487 -0.039 0.000 0.965 176 N HN 0.371 nan 8.380 nan 0.000 0.438 177 D N 0.271 120.613 120.400 -0.097 0.000 2.349 177 D HA 0.048 4.693 4.640 0.008 0.000 0.214 177 D C 0.174 176.330 176.300 -0.240 0.000 1.063 177 D CA -0.205 53.713 54.000 -0.136 0.000 0.847 177 D CB 0.186 40.916 40.800 -0.116 0.000 0.933 177 D HN 0.040 nan 8.370 nan 0.000 0.513 178 L N 3.015 124.114 121.223 -0.205 0.000 2.499 178 L HA 0.081 4.426 4.340 0.008 0.000 0.273 178 L C -1.799 174.975 176.870 -0.161 0.000 1.195 178 L CA -1.152 53.555 54.840 -0.221 0.000 0.882 178 L CB 0.024 42.021 42.059 -0.103 0.000 1.133 178 L HN -0.122 nan 8.230 nan 0.000 0.483 179 P HA 0.202 nan 4.420 nan 0.000 0.238 179 P C -0.834 176.449 177.300 -0.029 0.000 1.794 179 P CA -0.035 63.019 63.100 -0.077 0.000 1.088 179 P CB -0.318 31.349 31.700 -0.055 0.000 1.923 180 I N -0.421 120.131 120.570 -0.030 0.000 3.074 180 I HA 0.612 4.787 4.170 0.008 0.000 0.310 180 I C -0.837 175.270 176.117 -0.015 0.000 1.153 180 I CA -1.634 59.659 61.300 -0.012 0.000 0.993 180 I CB 2.459 40.455 38.000 -0.007 0.000 1.237 180 I HN -0.100 nan 8.210 nan 0.000 0.443 181 D N 1.489 121.884 120.400 -0.008 0.000 2.332 181 D HA 0.212 4.857 4.640 0.008 0.000 0.252 181 D C 0.698 176.991 176.300 -0.012 0.000 1.050 181 D CA -0.561 53.433 54.000 -0.010 0.000 0.970 181 D CB 1.191 41.988 40.800 -0.005 0.000 1.141 181 D HN 0.705 nan 8.370 nan 0.000 0.485 182 Q N 1.091 120.883 119.800 -0.013 0.000 2.152 182 Q HA -0.229 4.116 4.340 0.008 0.000 0.206 182 Q C 1.860 177.852 176.000 -0.012 0.000 0.985 182 Q CA 2.475 58.269 55.803 -0.015 0.000 0.863 182 Q CB -0.768 27.961 28.738 -0.014 0.000 0.904 182 Q HN 0.648 nan 8.270 nan 0.000 0.422 183 A N -0.578 122.237 122.820 -0.008 0.000 1.908 183 A HA -0.198 4.127 4.320 0.008 0.000 0.218 183 A C 2.295 179.876 177.584 -0.004 0.000 1.181 183 A CA 2.320 54.353 52.037 -0.005 0.000 0.627 183 A CB -1.243 17.756 19.000 -0.002 0.000 0.818 183 A HN 0.661 nan 8.150 nan 0.000 0.445 184 T N -3.003 111.549 114.554 -0.003 0.000 3.014 184 T HA 0.277 4.632 4.350 0.008 0.000 0.263 184 T C 1.880 176.576 174.700 -0.007 0.000 1.078 184 T CA 1.297 63.397 62.100 0.000 0.000 1.135 184 T CB -0.352 68.521 68.868 0.007 0.000 0.895 184 T HN 0.519 nan 8.240 nan 0.000 0.480 185 A N 2.047 124.859 122.820 -0.014 0.000 1.902 185 A HA -0.086 4.239 4.320 0.008 0.000 0.217 185 A C 2.274 179.843 177.584 -0.026 0.000 1.181 185 A CA 1.647 53.670 52.037 -0.024 0.000 0.623 185 A CB -0.718 18.264 19.000 -0.029 0.000 0.818 185 A HN 0.663 nan 8.150 nan 0.000 0.443 186 E N -0.815 119.373 120.200 -0.019 0.000 2.204 186 E HA -0.117 4.238 4.350 0.008 0.000 0.194 186 E C 2.255 178.847 176.600 -0.013 0.000 0.989 186 E CA 0.588 56.977 56.400 -0.018 0.000 0.824 186 E CB -0.090 29.601 29.700 -0.014 0.000 0.756 186 E HN 0.510 nan 8.360 nan 0.000 0.477 187 R N 0.229 120.724 120.500 -0.008 0.000 2.115 187 R HA 0.005 4.350 4.340 0.008 0.000 0.226 187 R C 2.256 178.554 176.300 -0.003 0.000 1.100 187 R CA 0.714 56.812 56.100 -0.002 0.000 0.980 187 R CB -0.027 30.275 30.300 0.003 0.000 0.875 187 R HN 0.201 nan 8.270 nan 0.000 0.445 188 I N 0.114 120.679 120.570 -0.009 0.000 2.353 188 I HA -0.208 3.967 4.170 0.008 0.000 0.248 188 I C 2.132 178.237 176.117 -0.021 0.000 1.119 188 I CA 0.897 62.190 61.300 -0.011 0.000 1.417 188 I CB -0.092 37.899 38.000 -0.016 0.000 1.078 188 I HN -0.040 nan 8.210 nan 0.000 0.421 189 V N 0.837 120.733 119.914 -0.031 0.000 2.358 189 V HA -0.310 3.815 4.120 0.008 0.000 0.246 189 V C 2.144 178.235 176.094 -0.006 0.000 1.047 189 V CA 2.297 64.578 62.300 -0.032 0.000 1.035 189 V CB -0.577 31.221 31.823 -0.043 0.000 0.658 189 V HN 0.438 nan 8.190 nan 0.000 0.452 190 D N -0.143 120.253 120.400 -0.006 0.000 2.117 190 D HA -0.220 4.425 4.640 0.008 0.000 0.197 190 D C 2.111 178.414 176.300 0.005 0.000 0.987 190 D CA 1.365 55.365 54.000 0.001 0.000 0.829 190 D CB -0.020 40.780 40.800 -0.000 0.000 0.961 190 D HN 0.438 nan 8.370 nan 0.000 0.460 191 E N -0.034 120.164 120.200 -0.003 0.000 2.110 191 E HA -0.089 4.266 4.350 0.008 0.000 0.193 191 E C 1.837 178.395 176.600 -0.070 0.000 0.988 191 E CA 1.373 57.757 56.400 -0.026 0.000 0.804 191 E CB -0.506 29.180 29.700 -0.022 0.000 0.745 191 E HN 0.290 nan 8.360 nan 0.000 0.458 192 A N 0.819 123.632 122.820 -0.010 0.000 1.902 192 A HA -0.201 4.124 4.320 0.008 0.000 0.217 192 A C 2.046 179.764 177.584 0.223 0.000 1.181 192 A CA 1.675 53.773 52.037 0.101 0.000 0.623 192 A CB -0.701 18.424 19.000 0.208 0.000 0.818 192 A HN 0.286 nan 8.150 nan 0.000 0.443 193 N N 0.269 119.051 118.700 0.137 0.000 2.381 193 N HA -0.116 4.629 4.740 0.008 0.000 0.182 193 N C 0.779 176.352 175.510 0.104 0.000 1.025 193 N CA 1.344 54.467 53.050 0.122 0.000 0.888 193 N CB -0.260 38.244 38.487 0.028 0.000 0.965 193 N HN 0.468 nan 8.380 nan 0.000 0.438 194 D N 0.694 121.120 120.400 0.043 0.000 2.162 194 D HA 0.037 4.682 4.640 0.008 0.000 0.203 194 D C 1.842 178.107 176.300 -0.058 0.000 0.967 194 D CA 0.415 54.414 54.000 -0.002 0.000 0.840 194 D CB -0.037 40.759 40.800 -0.006 0.000 0.972 194 D HN 0.147 nan 8.370 nan 0.000 0.482 195 A N 0.565 123.335 122.820 -0.084 0.000 1.902 195 A HA -0.171 4.154 4.320 0.008 0.000 0.217 195 A C 2.033 179.469 177.584 -0.247 0.000 1.181 195 A CA 1.019 52.923 52.037 -0.222 0.000 0.623 195 A CB -1.050 17.807 19.000 -0.238 0.000 0.818 195 A HN 0.126 nan 8.150 nan 0.000 0.443 196 F N 0.172 120.047 119.950 -0.126 0.000 2.171 196 F HA -0.136 4.395 4.527 0.007 0.000 0.300 196 F C 2.746 178.475 175.800 -0.119 0.000 1.090 196 F CA 1.183 59.134 58.000 -0.082 0.000 1.293 196 F CB -0.273 38.724 39.000 -0.007 0.000 1.013 196 F HN 0.269 nan 8.300 nan 0.000 0.486 197 A N -0.518 122.337 122.820 0.058 0.000 1.969 197 A HA -0.171 4.154 4.320 0.008 0.000 0.218 197 A C 2.196 179.697 177.584 -0.139 0.000 1.169 197 A CA 1.434 53.461 52.037 -0.017 0.000 0.635 197 A CB -0.630 18.361 19.000 -0.015 0.000 0.810 197 A HN 0.362 nan 8.150 nan 0.000 0.445 198 M N -0.466 118.962 119.600 -0.286 0.000 2.200 198 M HA -0.096 4.389 4.480 0.008 0.000 0.265 198 M C 1.764 177.775 176.300 -0.482 0.000 1.066 198 M CA 0.950 55.979 55.300 -0.452 0.000 1.127 198 M CB -0.405 31.714 32.600 -0.802 0.000 1.379 198 M HN 0.436 nan 8.290 nan 0.000 0.420 199 N N 0.405 118.809 118.700 -0.493 0.000 2.142 199 N HA -0.095 4.650 4.740 0.008 0.000 0.186 199 N C 1.692 176.831 175.510 -0.619 0.000 1.023 199 N CA 1.364 54.109 53.050 -0.509 0.000 0.852 199 N CB -0.163 38.090 38.487 -0.390 0.000 0.998 199 N HN 0.424 nan 8.380 nan 0.000 0.424 200 M N 1.038 120.492 119.600 -0.244 0.000 2.159 200 M HA -0.136 4.349 4.480 0.008 0.000 0.263 200 M C 1.899 178.158 176.300 -0.069 0.000 1.063 200 M CA 1.452 56.740 55.300 -0.019 0.000 1.110 200 M CB -0.184 32.472 32.600 0.094 0.000 1.374 200 M HN 0.005 nan 8.290 nan 0.000 0.411 201 K N -0.071 120.253 120.400 -0.128 0.000 2.147 201 K HA -0.067 4.258 4.320 0.008 0.000 0.205 201 K C 1.921 178.444 176.600 -0.129 0.000 1.049 201 K CA 1.182 57.413 56.287 -0.095 0.000 0.936 201 K CB -0.046 32.396 32.500 -0.096 0.000 0.722 201 K HN 0.356 nan 8.250 nan 0.000 0.446 202 M N -0.383 119.067 119.600 -0.251 0.000 2.099 202 M HA -0.120 4.364 4.480 0.008 0.000 0.262 202 M C 1.774 177.927 176.300 -0.245 0.000 1.067 202 M CA 1.566 56.703 55.300 -0.271 0.000 1.124 202 M CB -0.437 31.939 32.600 -0.375 0.000 1.353 202 M HN 0.031 nan 8.290 nan 0.000 0.410 203 F N 1.466 121.315 119.950 -0.169 0.000 2.069 203 F HA -0.221 4.310 4.527 0.006 0.000 0.298 203 F C 2.314 177.993 175.800 -0.203 0.000 1.113 203 F CA 1.143 58.973 58.000 -0.282 0.000 1.214 203 F CB -1.655 37.305 39.000 -0.066 0.000 0.978 203 F HN 0.250 nan 8.300 nan 0.000 0.474 204 N N 0.353 119.129 118.700 0.126 0.000 2.430 204 N HA -0.160 4.585 4.740 0.008 0.000 0.186 204 N C 1.657 177.190 175.510 0.038 0.000 1.032 204 N CA 0.895 54.002 53.050 0.095 0.000 0.893 204 N CB -0.386 38.149 38.487 0.080 0.000 0.957 204 N HN 0.506 nan 8.380 nan 0.000 0.442 205 E N -0.130 120.060 120.200 -0.017 0.000 2.208 205 E HA -0.007 4.348 4.350 0.008 0.000 0.193 205 E C 1.046 177.635 176.600 -0.017 0.000 0.988 205 E CA 0.344 56.731 56.400 -0.021 0.000 0.828 205 E CB 0.211 29.885 29.700 -0.044 0.000 0.763 205 E HN 0.151 nan 8.360 nan 0.000 0.478 206 L N 0.760 121.937 121.223 -0.077 0.000 2.554 206 L HA -0.001 4.344 4.340 0.008 0.000 0.226 206 L C 2.036 178.997 176.870 0.153 0.000 1.137 206 L CA 1.033 55.843 54.840 -0.050 0.000 0.863 206 L CB -0.851 40.975 42.059 -0.389 0.000 0.985 206 L HN 0.182 nan 8.230 nan 0.000 0.451 207 E N 0.671 120.971 120.200 0.166 0.000 2.085 207 E HA -0.204 4.151 4.350 0.008 0.000 0.194 207 E C 2.170 178.864 176.600 0.158 0.000 0.994 207 E CA 1.406 57.938 56.400 0.219 0.000 0.801 207 E CB 0.033 29.831 29.700 0.164 0.000 0.743 207 E HN 0.447 nan 8.360 nan 0.000 0.453 208 G N 1.058 109.923 108.800 0.108 0.000 2.459 208 G HA2 -0.302 3.663 3.960 0.008 0.000 0.217 208 G HA3 -0.302 3.663 3.960 0.008 0.000 0.217 208 G C 1.466 176.420 174.900 0.089 0.000 1.183 208 G CA 0.906 46.056 45.100 0.082 0.000 0.776 208 G HN 0.225 nan 8.290 nan 0.000 0.552 209 N N 0.404 119.166 118.700 0.103 0.000 2.069 209 N HA -0.119 4.625 4.740 0.008 0.000 0.191 209 N C 2.128 177.712 175.510 0.123 0.000 1.031 209 N CA 1.246 54.360 53.050 0.106 0.000 0.852 209 N CB -0.446 38.113 38.487 0.119 0.000 1.018 209 N HN 0.269 nan 8.380 nan 0.000 0.423 210 L N 1.636 122.965 121.223 0.177 0.000 2.017 210 L HA -0.068 4.276 4.340 0.008 0.000 0.208 210 L C 2.112 179.037 176.870 0.091 0.000 1.073 210 L CA 1.195 56.129 54.840 0.155 0.000 0.745 210 L CB -0.524 41.662 42.059 0.211 0.000 0.894 210 L HN 0.067 nan 8.230 nan 0.000 0.432 211 I N 0.305 120.929 120.570 0.090 0.000 2.118 211 I HA -0.329 3.846 4.170 0.008 0.000 0.241 211 I C 2.577 178.720 176.117 0.044 0.000 1.070 211 I CA 1.816 63.152 61.300 0.059 0.000 1.327 211 I CB -1.289 36.746 38.000 0.057 0.000 1.034 211 I HN 0.478 nan 8.210 nan 0.000 0.405 212 K N 2.102 122.527 120.400 0.043 0.000 2.026 212 K HA -0.158 4.167 4.320 0.008 0.000 0.208 212 K C 2.022 178.638 176.600 0.026 0.000 1.048 212 K CA 1.982 58.284 56.287 0.025 0.000 0.929 212 K CB -0.389 32.124 32.500 0.023 0.000 0.713 212 K HN 0.238 nan 8.250 nan 0.000 0.439 213 A N 1.404 124.249 122.820 0.042 0.000 1.972 213 A HA -0.058 4.267 4.320 0.008 0.000 0.219 213 A C 2.368 179.972 177.584 0.033 0.000 1.169 213 A CA 1.312 53.373 52.037 0.040 0.000 0.635 213 A CB -0.418 18.615 19.000 0.054 0.000 0.810 213 A HN 0.382 nan 8.150 nan 0.000 0.446 214 I N -0.671 119.918 120.570 0.031 0.000 2.286 214 I HA -0.135 4.040 4.170 0.008 0.000 0.245 214 I C 2.725 178.863 176.117 0.036 0.000 1.104 214 I CA 0.940 62.254 61.300 0.024 0.000 1.397 214 I CB -0.631 37.379 38.000 0.017 0.000 1.072 214 I HN 0.391 nan 8.210 nan 0.000 0.417 215 G N 1.398 110.219 108.800 0.035 0.000 2.469 215 G HA2 -0.243 3.722 3.960 0.008 0.000 0.219 215 G HA3 -0.243 3.722 3.960 0.008 0.000 0.219 215 G C 1.693 176.633 174.900 0.067 0.000 1.150 215 G CA 0.781 45.906 45.100 0.042 0.000 0.763 215 G HN 0.305 nan 8.290 nan 0.000 0.561 216 I N 0.612 121.208 120.570 0.043 0.000 2.179 216 I HA -0.228 3.947 4.170 0.008 0.000 0.242 216 I C 3.559 179.751 176.117 0.124 0.000 1.088 216 I CA 1.806 63.146 61.300 0.067 0.000 1.357 216 I CB -0.381 37.636 38.000 0.029 0.000 1.051 216 I HN 0.336 nan 8.210 nan 0.000 0.409 217 M N -0.068 119.579 119.600 0.080 0.000 2.117 217 M HA -0.117 4.368 4.480 0.008 0.000 0.262 217 M C 2.404 178.750 176.300 0.076 0.000 1.065 217 M CA 2.123 57.462 55.300 0.066 0.000 1.114 217 M CB -1.833 30.786 32.600 0.032 0.000 1.361 217 M HN 0.131 nan 8.290 nan 0.000 0.408 218 V N -0.661 119.302 119.914 0.083 0.000 2.490 218 V HA -0.196 3.929 4.120 0.008 0.000 0.250 218 V C 2.359 178.518 176.094 0.108 0.000 1.061 218 V CA 2.028 64.372 62.300 0.074 0.000 1.064 218 V CB -1.140 30.723 31.823 0.066 0.000 0.670 218 V HN 0.774 nan 8.190 nan 0.000 0.461 219 F N 1.724 121.674 119.950 -0.000 0.000 2.128 219 F HA -0.101 4.433 4.527 0.011 0.000 0.295 219 F C 2.277 178.077 175.800 0.000 0.000 1.100 219 F CA 1.638 59.638 58.000 0.001 0.000 1.260 219 F CB -0.253 38.749 39.000 0.004 0.000 1.009 219 F HN 0.173 nan 8.300 nan 0.000 0.476 220 N N 0.269 119.061 118.700 0.153 0.000 2.289 220 N HA -0.152 4.593 4.740 0.008 0.000 0.184 220 N C 2.062 177.547 175.510 -0.042 0.000 1.016 220 N CA 1.475 54.550 53.050 0.042 0.000 0.872 220 N CB -0.617 37.926 38.487 0.093 0.000 0.973 220 N HN 0.463 nan 8.380 nan 0.000 0.433 221 S N 0.373 116.056 115.700 -0.029 0.000 2.377 221 S HA 0.054 4.529 4.470 0.008 0.000 0.223 221 S C 2.063 176.614 174.600 -0.081 0.000 1.030 221 S CA 0.363 58.538 58.200 -0.042 0.000 0.970 221 S CB -0.597 62.591 63.200 -0.020 0.000 0.830 221 S HN 0.179 nan 8.310 nan 0.000 0.473 222 L N 1.269 122.422 121.223 -0.118 0.000 2.201 222 L HA 0.036 4.381 4.340 0.008 0.000 0.212 222 L C 1.357 178.097 176.870 -0.217 0.000 1.105 222 L CA 0.686 55.434 54.840 -0.152 0.000 0.775 222 L CB -0.642 41.320 42.059 -0.161 0.000 0.913 222 L HN 0.331 nan 8.230 nan 0.000 0.440 223 T N 0.000 114.373 114.554 -0.302 0.000 3.816 223 T HA 0.000 4.355 4.350 0.008 0.000 0.228 223 T CA 0.000 61.921 62.100 -0.299 0.000 1.349 223 T CB 0.000 68.578 68.868 -0.483 0.000 0.612 223 T HN 0.000 nan 8.240 nan 0.000 0.658