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 1hnc_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMTLGYWNIR GLAHSIRLLL EYTDSSYEEK KYTMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGTHKIT QSNAILRYIA RKHNLCGESE KEQIREDILE DATA SEQUENCE NQFMDSRMQL AKLCYDPDFE KLKPEYLQAL PEMLKLYSQF LGKQPWFLGD DATA SEQUENCE KITFVDFIAY DVLERNQVFE PSCLDAFPNL KDFISRFEGL EKISAYMKSS DATA SEQUENCE RFLPRPVFTK MAVFGNK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.347 177.300 0.078 0.000 1.155 1 P CA 0.000 63.133 63.100 0.055 0.000 0.800 1 P CB 0.000 31.732 31.700 0.054 0.000 0.726 2 M N 0.193 119.855 119.600 0.103 0.000 2.228 2 M HA 0.593 5.073 4.480 -0.001 0.000 0.326 2 M C -0.584 175.796 176.300 0.133 0.000 1.122 2 M CA 0.440 55.814 55.300 0.124 0.000 1.161 2 M CB 0.487 33.169 32.600 0.136 0.000 1.437 2 M HN 0.234 nan 8.290 nan 0.000 0.465 3 T N 2.783 117.413 114.554 0.126 0.000 2.863 3 T HA 0.672 5.021 4.350 -0.001 0.000 0.285 3 T C -1.059 173.643 174.700 0.004 0.000 1.009 3 T CA -0.732 61.429 62.100 0.102 0.000 0.989 3 T CB 1.901 70.845 68.868 0.128 0.000 1.004 3 T HN 0.621 nan 8.240 nan 0.000 0.455 4 L N 2.164 123.362 121.223 -0.041 0.000 2.334 4 L HA 0.901 5.241 4.340 -0.001 0.000 0.276 4 L C -0.093 176.562 176.870 -0.359 0.000 1.014 4 L CA -0.015 54.699 54.840 -0.210 0.000 0.815 4 L CB 1.392 43.414 42.059 -0.062 0.000 1.268 4 L HN 0.810 nan 8.230 nan 0.000 0.428 5 G N 2.477 110.856 108.800 -0.701 0.000 2.620 5 G HA2 0.632 4.592 3.960 -0.001 0.000 0.301 5 G HA3 0.632 4.592 3.960 -0.001 0.000 0.301 5 G C -2.251 172.549 174.900 -0.168 0.000 1.347 5 G CA -0.305 44.511 45.100 -0.473 0.000 0.971 5 G HN 0.709 nan 8.290 nan 0.000 0.488 6 Y N -0.571 119.613 120.300 -0.193 0.000 2.891 6 Y HA 0.438 4.988 4.550 -0.001 0.000 0.361 6 Y C -1.468 174.312 175.900 -0.199 0.000 1.255 6 Y CA -1.868 56.072 58.100 -0.265 0.000 1.103 6 Y CB 0.498 38.884 38.460 -0.123 0.000 1.454 6 Y HN 0.684 nan 8.280 nan 0.000 0.449 7 W N 1.993 122.857 121.300 -0.726 0.000 2.129 7 W HA 0.268 4.928 4.660 -0.001 0.000 0.349 7 W C 0.600 176.996 176.519 -0.205 0.000 1.279 7 W CA -0.078 57.006 57.345 -0.436 0.000 1.306 7 W CB 0.303 29.408 29.460 -0.592 0.000 1.140 7 W HN 0.499 nan 8.180 nan 0.000 0.613 8 N N 2.453 121.265 118.700 0.187 0.000 2.892 8 N HA 0.171 4.910 4.740 -0.001 0.000 0.300 8 N C -1.498 174.048 175.510 0.061 0.000 1.211 8 N CA 0.398 53.513 53.050 0.108 0.000 1.158 8 N CB -0.780 37.761 38.487 0.090 0.000 1.455 8 N HN 0.360 nan 8.380 nan 0.000 0.524 9 I N 0.423 121.051 120.570 0.096 0.000 2.836 9 I HA 0.221 4.390 4.170 -0.001 0.000 0.298 9 I C 0.701 176.910 176.117 0.155 0.000 1.600 9 I CA -0.694 60.642 61.300 0.061 0.000 0.972 9 I CB 1.174 39.173 38.000 -0.000 0.000 1.385 9 I HN 0.063 nan 8.210 nan 0.000 0.520 10 R N 2.942 123.470 120.500 0.047 0.000 2.127 10 R HA 0.089 4.429 4.340 -0.001 0.000 0.228 10 R C 1.205 177.611 176.300 0.177 0.000 1.125 10 R CA 1.433 57.546 56.100 0.022 0.000 0.904 10 R CB -1.434 28.770 30.300 -0.159 0.000 0.831 10 R HN 1.062 nan 8.270 nan 0.000 0.431 11 G N 0.906 109.813 108.800 0.178 0.000 2.602 11 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.317 11 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.317 11 G C 0.822 175.755 174.900 0.055 0.000 1.327 11 G CA 0.679 45.902 45.100 0.206 0.000 0.971 11 G HN 0.309 nan 8.290 nan 0.000 0.540 12 L N 1.052 122.209 121.223 -0.110 0.000 2.191 12 L HA 0.191 4.530 4.340 -0.001 0.000 0.212 12 L C 3.301 179.960 176.870 -0.351 0.000 1.103 12 L CA 2.785 57.486 54.840 -0.231 0.000 0.769 12 L CB -0.657 41.252 42.059 -0.250 0.000 0.908 12 L HN 0.844 nan 8.230 nan 0.000 0.438 13 A N -2.198 120.254 122.820 -0.613 0.000 2.119 13 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 13 A C 2.216 179.763 177.584 -0.062 0.000 1.152 13 A CA 0.869 52.671 52.037 -0.392 0.000 0.708 13 A CB -0.835 17.904 19.000 -0.436 0.000 0.805 13 A HN 0.559 nan 8.150 nan 0.000 0.460 14 H N 1.061 120.087 119.070 -0.074 0.000 2.319 14 H HA -0.172 4.383 4.556 -0.001 0.000 0.299 14 H C 2.415 177.805 175.328 0.103 0.000 1.092 14 H CA 1.948 58.020 56.048 0.040 0.000 1.302 14 H CB 0.193 29.995 29.762 0.067 0.000 1.373 14 H HN 0.627 nan 8.280 nan 0.000 0.497 15 S N 0.192 115.884 115.700 -0.013 0.000 2.399 15 S HA -0.104 4.365 4.470 -0.001 0.000 0.231 15 S C 2.209 176.810 174.600 0.001 0.000 1.022 15 S CA 1.188 59.380 58.200 -0.013 0.000 0.983 15 S CB -0.524 62.682 63.200 0.010 0.000 0.803 15 S HN 0.420 nan 8.310 nan 0.000 0.480 16 I N 1.507 122.041 120.570 -0.061 0.000 2.233 16 I HA -0.092 4.078 4.170 -0.001 0.000 0.243 16 I C 3.021 179.041 176.117 -0.163 0.000 1.093 16 I CA 1.040 62.263 61.300 -0.129 0.000 1.380 16 I CB -0.302 37.604 38.000 -0.158 0.000 1.067 16 I HN 0.185 nan 8.210 nan 0.000 0.413 17 R N 0.448 120.886 120.500 -0.104 0.000 2.083 17 R HA -0.188 4.152 4.340 -0.001 0.000 0.237 17 R C 2.224 178.458 176.300 -0.110 0.000 1.137 17 R CA 1.338 57.364 56.100 -0.123 0.000 0.951 17 R CB -0.543 29.839 30.300 0.136 0.000 0.851 17 R HN 0.156 nan 8.270 nan 0.000 0.434 18 L N 0.336 121.612 121.223 0.088 0.000 2.043 18 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 18 L C 2.177 179.163 176.870 0.193 0.000 1.075 18 L CA 1.440 56.420 54.840 0.234 0.000 0.752 18 L CB -0.772 41.528 42.059 0.401 0.000 0.891 18 L HN 0.195 nan 8.230 nan 0.000 0.432 19 L N -1.257 119.961 121.223 -0.009 0.000 2.056 19 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 19 L C 2.318 179.057 176.870 -0.218 0.000 1.078 19 L CA 1.552 56.160 54.840 -0.387 0.000 0.749 19 L CB -0.475 41.168 42.059 -0.693 0.000 0.901 19 L HN 0.166 nan 8.230 nan 0.000 0.433 20 L N -0.689 120.365 121.223 -0.283 0.000 2.079 20 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 20 L C 2.605 179.346 176.870 -0.214 0.000 1.081 20 L CA 1.121 55.754 54.840 -0.346 0.000 0.752 20 L CB -0.574 40.997 42.059 -0.812 0.000 0.896 20 L HN 0.322 nan 8.230 nan 0.000 0.433 21 E N -0.852 119.217 120.200 -0.219 0.000 2.112 21 E HA -0.214 4.135 4.350 -0.001 0.000 0.190 21 E C 1.946 178.505 176.600 -0.069 0.000 0.979 21 E CA 1.010 57.302 56.400 -0.180 0.000 0.814 21 E CB -0.239 29.157 29.700 -0.507 0.000 0.762 21 E HN 0.500 nan 8.360 nan 0.000 0.460 22 Y N 1.971 122.209 120.300 -0.103 0.000 2.224 22 Y HA -0.182 4.368 4.550 -0.001 0.000 0.289 22 Y C 2.177 177.995 175.900 -0.136 0.000 1.146 22 Y CA 2.103 60.164 58.100 -0.066 0.000 1.182 22 Y CB -0.123 38.412 38.460 0.124 0.000 0.983 22 Y HN 0.021 nan 8.280 nan 0.000 0.524 23 T N -3.506 110.950 114.554 -0.164 0.000 3.144 23 T HA 0.117 4.467 4.350 -0.001 0.000 0.249 23 T C 0.784 175.307 174.700 -0.295 0.000 1.089 23 T CA 0.589 62.457 62.100 -0.386 0.000 0.989 23 T CB -0.364 68.215 68.868 -0.482 0.000 0.992 23 T HN 0.439 nan 8.240 nan 0.000 0.540 24 D N 0.648 120.942 120.400 -0.176 0.000 3.070 24 D HA -0.180 4.459 4.640 -0.001 0.000 0.220 24 D C -0.461 175.834 176.300 -0.008 0.000 1.176 24 D CA 0.739 54.685 54.000 -0.089 0.000 0.924 24 D CB -1.834 38.895 40.800 -0.118 0.000 1.124 24 D HN 0.535 nan 8.370 nan 0.000 0.411 25 S N 0.090 115.800 115.700 0.018 0.000 2.596 25 S HA 0.082 4.552 4.470 -0.001 0.000 0.298 25 S C 0.213 174.929 174.600 0.194 0.000 1.255 25 S CA 0.266 58.526 58.200 0.100 0.000 1.083 25 S CB 1.295 64.547 63.200 0.087 0.000 0.837 25 S HN 0.359 nan 8.310 nan 0.000 0.499 26 S N 3.504 119.286 115.700 0.137 0.000 2.465 26 S HA 0.387 4.857 4.470 -0.001 0.000 0.280 26 S C -0.549 174.164 174.600 0.188 0.000 1.232 26 S CA -0.473 57.797 58.200 0.115 0.000 1.066 26 S CB -0.451 62.779 63.200 0.048 0.000 0.929 26 S HN 0.589 nan 8.310 nan 0.000 0.494 27 Y N 2.059 122.356 120.300 -0.006 0.000 2.644 27 Y HA 0.808 5.358 4.550 -0.001 0.000 0.338 27 Y C -0.709 175.192 175.900 0.001 0.000 1.119 27 Y CA -1.349 56.749 58.100 -0.003 0.000 1.060 27 Y CB 0.859 39.309 38.460 -0.016 0.000 1.294 27 Y HN 0.322 nan 8.280 nan 0.000 0.472 28 E N 0.818 121.039 120.200 0.035 0.000 2.256 28 E HA 0.311 4.661 4.350 -0.001 0.000 0.267 28 E C -1.527 175.108 176.600 0.059 0.000 0.892 28 E CA -0.879 55.487 56.400 -0.057 0.000 0.775 28 E CB 2.457 32.153 29.700 -0.007 0.000 1.207 28 E HN 0.788 nan 8.360 nan 0.000 0.420 29 E N 1.813 122.020 120.200 0.011 0.000 2.114 29 E HA 0.242 4.591 4.350 -0.001 0.000 0.266 29 E C -0.645 175.955 176.600 0.001 0.000 0.896 29 E CA -0.663 55.775 56.400 0.064 0.000 0.750 29 E CB 1.138 30.901 29.700 0.105 0.000 1.121 29 E HN -0.108 nan 8.360 nan 0.000 0.413 30 K N 3.510 123.894 120.400 -0.027 0.000 2.499 30 K HA 0.255 4.574 4.320 -0.001 0.000 0.215 30 K C -0.610 175.888 176.600 -0.169 0.000 1.041 30 K CA -0.565 55.661 56.287 -0.101 0.000 1.031 30 K CB 0.565 33.029 32.500 -0.059 0.000 1.479 30 K HN 0.190 nan 8.250 nan 0.000 0.518 31 K N 2.084 122.409 120.400 -0.125 0.000 2.201 31 K HA 0.267 4.586 4.320 -0.001 0.000 0.278 31 K C -0.081 176.431 176.600 -0.147 0.000 1.027 31 K CA -0.614 55.639 56.287 -0.056 0.000 0.909 31 K CB 0.686 33.207 32.500 0.036 0.000 1.062 31 K HN 0.200 nan 8.250 nan 0.000 0.465 32 Y N 0.042 120.271 120.300 -0.118 0.000 2.320 32 Y HA 0.241 4.790 4.550 -0.001 0.000 0.324 32 Y C 1.209 177.207 175.900 0.164 0.000 1.190 32 Y CA -0.290 57.768 58.100 -0.070 0.000 1.215 32 Y CB 1.408 39.652 38.460 -0.361 0.000 1.221 32 Y HN 0.397 nan 8.280 nan 0.000 0.486 33 T N 3.644 118.445 114.554 0.412 0.000 2.918 33 T HA 0.570 4.920 4.350 -0.001 0.000 0.286 33 T C -0.822 174.152 174.700 0.455 0.000 1.026 33 T CA -0.832 61.505 62.100 0.395 0.000 1.031 33 T CB 0.606 69.583 68.868 0.181 0.000 1.046 33 T HN 0.670 nan 8.240 nan 0.000 0.479 34 M N 2.390 122.089 119.600 0.165 0.000 2.436 34 M HA 0.618 5.097 4.480 -0.001 0.000 0.331 34 M C 0.116 176.381 176.300 -0.059 0.000 1.135 34 M CA -0.748 54.508 55.300 -0.073 0.000 0.987 34 M CB 1.408 33.672 32.600 -0.560 0.000 1.687 34 M HN 0.751 nan 8.290 nan 0.000 0.445 35 G N 3.865 112.648 108.800 -0.027 0.000 2.663 35 G HA2 0.212 4.172 3.960 -0.001 0.000 0.320 35 G HA3 0.212 4.172 3.960 -0.001 0.000 0.320 35 G C -0.541 174.330 174.900 -0.048 0.000 0.937 35 G CA -0.607 44.484 45.100 -0.015 0.000 1.332 35 G HN 0.821 nan 8.290 nan 0.000 0.461 36 D N 1.298 121.644 120.400 -0.090 0.000 2.412 36 D HA 0.413 5.053 4.640 -0.001 0.000 0.257 36 D C 0.253 176.527 176.300 -0.043 0.000 1.217 36 D CA 0.200 54.131 54.000 -0.115 0.000 0.897 36 D CB 1.507 42.216 40.800 -0.151 0.000 1.132 36 D HN 0.465 nan 8.370 nan 0.000 0.493 37 A N 3.456 126.284 122.820 0.013 0.000 2.540 37 A HA 0.458 4.777 4.320 -0.001 0.000 0.291 37 A C -2.395 175.291 177.584 0.171 0.000 1.083 37 A CA -1.102 50.972 52.037 0.061 0.000 0.650 37 A CB 0.844 19.874 19.000 0.051 0.000 1.292 37 A HN 0.275 nan 8.150 nan 0.000 0.435 38 P HA -0.117 nan 4.420 nan 0.000 0.219 38 P C 0.482 177.793 177.300 0.018 0.000 1.146 38 P CA 2.018 65.179 63.100 0.102 0.000 0.808 38 P CB 0.021 31.738 31.700 0.028 0.000 0.779 39 D N -4.133 116.294 120.400 0.046 0.000 2.349 39 D HA -0.095 4.544 4.640 -0.001 0.000 0.214 39 D C -0.449 175.895 176.300 0.074 0.000 1.063 39 D CA -0.403 53.578 54.000 -0.030 0.000 0.847 39 D CB -0.632 40.164 40.800 -0.007 0.000 0.933 39 D HN -0.033 nan 8.370 nan 0.000 0.513 40 Y N 0.827 121.112 120.300 -0.025 0.000 2.971 40 Y HA -0.188 4.361 4.550 -0.001 0.000 0.174 40 Y C -0.803 175.084 175.900 -0.022 0.000 1.576 40 Y CA -0.390 57.686 58.100 -0.041 0.000 0.872 40 Y CB -3.008 35.431 38.460 -0.034 0.000 1.396 40 Y HN 0.233 nan 8.280 nan 0.000 0.377 41 D N 1.668 122.142 120.400 0.124 0.000 2.429 41 D HA 0.176 4.816 4.640 -0.001 0.000 0.253 41 D C 0.992 177.351 176.300 0.098 0.000 1.294 41 D CA 0.032 54.089 54.000 0.096 0.000 1.063 41 D CB 0.240 41.083 40.800 0.072 0.000 1.096 41 D HN 0.376 nan 8.370 nan 0.000 0.516 42 R N 1.248 121.835 120.500 0.145 0.000 2.507 42 R HA 0.050 4.389 4.340 -0.001 0.000 0.298 42 R C 1.472 177.982 176.300 0.351 0.000 0.999 42 R CA -0.028 56.219 56.100 0.245 0.000 1.082 42 R CB 0.266 30.722 30.300 0.259 0.000 1.246 42 R HN 0.323 nan 8.270 nan 0.000 0.553 43 S N 0.957 116.796 115.700 0.231 0.000 2.389 43 S HA -0.344 4.125 4.470 -0.001 0.000 0.231 43 S C 1.880 176.622 174.600 0.235 0.000 1.052 43 S CA 1.296 59.610 58.200 0.191 0.000 1.053 43 S CB -0.198 63.082 63.200 0.134 0.000 0.886 43 S HN 0.229 nan 8.310 nan 0.000 0.456 44 Q N 0.597 120.586 119.800 0.316 0.000 2.103 44 Q HA -0.175 4.164 4.340 -0.001 0.000 0.213 44 Q C 1.696 177.957 176.000 0.436 0.000 1.008 44 Q CA 2.380 58.409 55.803 0.377 0.000 0.879 44 Q CB -0.612 28.408 28.738 0.469 0.000 0.946 44 Q HN 0.862 nan 8.270 nan 0.000 0.413 45 W N -0.113 121.244 121.300 0.095 0.000 2.413 45 W HA -0.153 4.506 4.660 -0.001 0.000 0.315 45 W C 1.451 177.878 176.519 -0.153 0.000 1.186 45 W CA 0.878 58.041 57.345 -0.303 0.000 1.326 45 W CB -0.225 28.973 29.460 -0.437 0.000 1.153 45 W HN 0.175 nan 8.180 nan 0.000 0.489 46 L N 1.425 122.541 121.223 -0.178 0.000 2.051 46 L HA -0.343 3.996 4.340 -0.001 0.000 0.214 46 L C 1.713 178.445 176.870 -0.230 0.000 1.076 46 L CA 2.070 56.730 54.840 -0.301 0.000 0.758 46 L CB -1.404 40.629 42.059 -0.042 0.000 0.890 46 L HN 0.073 nan 8.230 nan 0.000 0.433 47 N N -0.650 118.004 118.700 -0.077 0.000 2.573 47 N HA -0.142 4.598 4.740 -0.001 0.000 0.187 47 N C 1.345 176.824 175.510 -0.052 0.000 1.107 47 N CA 0.661 53.695 53.050 -0.026 0.000 0.918 47 N CB 0.083 38.594 38.487 0.040 0.000 0.966 47 N HN 0.431 nan 8.380 nan 0.000 0.448 48 E N -0.719 119.385 120.200 -0.160 0.000 2.702 48 E HA 0.097 4.447 4.350 -0.001 0.000 0.225 48 E C 1.150 177.456 176.600 -0.490 0.000 0.942 48 E CA -0.094 56.217 56.400 -0.149 0.000 1.210 48 E CB 0.305 30.069 29.700 0.107 0.000 1.143 48 E HN 0.063 nan 8.360 nan 0.000 0.544 49 K N 0.011 119.826 120.400 -0.975 0.000 2.044 49 K HA -0.147 4.173 4.320 -0.001 0.000 0.210 49 K C 0.803 176.715 176.600 -1.147 0.000 1.049 49 K CA 1.785 57.035 56.287 -1.727 0.000 0.927 49 K CB -0.021 31.351 32.500 -1.881 0.000 0.713 49 K HN 0.106 nan 8.250 nan 0.000 0.443 50 F N -0.168 119.540 119.950 -0.402 0.000 2.721 50 F HA 0.226 4.752 4.527 -0.001 0.000 0.301 50 F C 1.815 177.509 175.800 -0.177 0.000 1.096 50 F CA -0.034 57.819 58.000 -0.246 0.000 1.308 50 F CB 0.280 39.163 39.000 -0.194 0.000 1.086 50 F HN -0.107 nan 8.300 nan 0.000 0.587 51 K N 0.829 121.199 120.400 -0.050 0.000 2.366 51 K HA 0.036 4.355 4.320 -0.001 0.000 0.198 51 K C 1.641 178.216 176.600 -0.042 0.000 1.044 51 K CA 0.600 56.871 56.287 -0.027 0.000 0.973 51 K CB 0.003 32.489 32.500 -0.022 0.000 0.767 51 K HN 0.330 nan 8.250 nan 0.000 0.475 52 L N -0.912 120.253 121.223 -0.096 0.000 2.240 52 L HA 0.066 4.406 4.340 -0.001 0.000 0.211 52 L C 1.394 178.225 176.870 -0.064 0.000 1.106 52 L CA 0.832 55.613 54.840 -0.098 0.000 0.793 52 L CB -0.187 41.738 42.059 -0.223 0.000 0.927 52 L HN 0.470 nan 8.230 nan 0.000 0.446 53 G N 0.335 109.103 108.800 -0.053 0.000 2.157 53 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.248 53 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.248 53 G C 0.224 175.106 174.900 -0.030 0.000 0.979 53 G CA -0.228 44.855 45.100 -0.030 0.000 0.650 53 G HN 0.186 nan 8.290 nan 0.000 0.529 54 L N 0.207 121.401 121.223 -0.047 0.000 2.467 54 L HA 0.311 4.650 4.340 -0.001 0.000 0.270 54 L C 1.600 178.458 176.870 -0.021 0.000 1.205 54 L CA 0.068 54.898 54.840 -0.016 0.000 0.828 54 L CB 0.397 42.443 42.059 -0.021 0.000 1.101 54 L HN 0.129 nan 8.230 nan 0.000 0.479 55 D N 0.733 121.141 120.400 0.012 0.000 2.123 55 D HA -0.066 4.573 4.640 -0.001 0.000 0.200 55 D C -0.336 175.728 176.300 -0.395 0.000 0.976 55 D CA 1.654 55.575 54.000 -0.133 0.000 0.831 55 D CB 0.090 40.908 40.800 0.030 0.000 0.974 55 D HN 0.238 nan 8.370 nan 0.000 0.469 56 F N 0.012 119.977 119.950 0.025 0.000 2.564 56 F HA 0.337 4.864 4.527 -0.001 0.000 0.368 56 F C -2.412 173.410 175.800 0.036 0.000 1.127 56 F CA -2.630 55.392 58.000 0.036 0.000 1.170 56 F CB 1.271 40.292 39.000 0.035 0.000 1.397 56 F HN -0.363 nan 8.300 nan 0.000 0.493 57 P HA -0.029 nan 4.420 nan 0.000 0.255 57 P C -0.275 177.161 177.300 0.227 0.000 1.173 57 P CA 0.696 63.829 63.100 0.055 0.000 0.780 57 P CB 0.295 31.830 31.700 -0.275 0.000 0.758 58 N N 2.742 121.609 118.700 0.278 0.000 3.043 58 N HA 0.317 5.057 4.740 -0.001 0.000 0.243 58 N C -1.841 173.656 175.510 -0.022 0.000 1.347 58 N CA -0.489 52.668 53.050 0.178 0.000 0.896 58 N CB 1.257 39.831 38.487 0.145 0.000 1.501 58 N HN 0.069 nan 8.380 nan 0.000 0.504 59 L N 2.378 123.482 121.223 -0.199 0.000 2.329 59 L HA 0.594 4.933 4.340 -0.001 0.000 0.279 59 L C -1.903 175.010 176.870 0.072 0.000 1.014 59 L CA -1.590 53.125 54.840 -0.210 0.000 0.814 59 L CB 2.176 43.846 42.059 -0.647 0.000 1.257 59 L HN 0.420 nan 8.230 nan 0.000 0.424 60 P HA 0.227 nan 4.420 nan 0.000 0.276 60 P C -1.748 175.578 177.300 0.044 0.000 1.261 60 P CA -0.120 62.975 63.100 -0.008 0.000 0.800 60 P CB 1.005 32.586 31.700 -0.198 0.000 1.066 61 Y N -0.963 119.308 120.300 -0.050 0.000 2.625 61 Y HA 0.784 5.333 4.550 -0.001 0.000 0.338 61 Y C -1.990 173.921 175.900 0.019 0.000 1.123 61 Y CA -1.525 56.569 58.100 -0.010 0.000 1.046 61 Y CB 1.357 39.825 38.460 0.013 0.000 1.299 61 Y HN 0.374 nan 8.280 nan 0.000 0.464 62 L N 4.107 125.441 121.223 0.184 0.000 2.493 62 L HA 0.669 5.008 4.340 -0.001 0.000 0.265 62 L C -1.638 175.364 176.870 0.219 0.000 0.954 62 L CA -1.020 53.881 54.840 0.102 0.000 0.844 62 L CB 2.026 44.118 42.059 0.055 0.000 1.302 62 L HN 0.816 nan 8.230 nan 0.000 0.405 63 I N 0.885 121.590 120.570 0.224 0.000 2.437 63 I HA 0.395 4.564 4.170 -0.001 0.000 0.279 63 I C -0.953 175.260 176.117 0.160 0.000 1.028 63 I CA -0.430 60.989 61.300 0.197 0.000 1.142 63 I CB 1.402 39.536 38.000 0.222 0.000 1.266 63 I HN 0.502 nan 8.210 nan 0.000 0.461 64 D N 5.870 126.372 120.400 0.171 0.000 2.564 64 D HA 0.322 4.962 4.640 -0.001 0.000 0.226 64 D C 1.132 177.505 176.300 0.122 0.000 1.149 64 D CA 1.030 55.146 54.000 0.192 0.000 0.994 64 D CB 0.873 41.880 40.800 0.345 0.000 1.029 64 D HN 0.972 nan 8.370 nan 0.000 0.517 65 G N 3.412 112.256 108.800 0.073 0.000 2.846 65 G HA2 -0.447 3.513 3.960 -0.001 0.000 0.317 65 G HA3 -0.447 3.513 3.960 -0.001 0.000 0.317 65 G C 1.185 176.067 174.900 -0.030 0.000 1.210 65 G CA 1.211 46.321 45.100 0.016 0.000 0.972 65 G HN 0.549 nan 8.290 nan 0.000 0.567 66 T N -1.986 112.488 114.554 -0.134 0.000 3.057 66 T HA 0.257 4.606 4.350 -0.001 0.000 0.254 66 T C 0.920 175.508 174.700 -0.187 0.000 1.094 66 T CA 1.228 63.218 62.100 -0.184 0.000 1.088 66 T CB -0.058 68.646 68.868 -0.274 0.000 0.934 66 T HN 0.691 nan 8.240 nan 0.000 0.497 67 H N 2.070 121.123 119.070 -0.028 0.000 2.620 67 H HA 0.518 5.074 4.556 -0.001 0.000 0.313 67 H C -0.315 174.970 175.328 -0.072 0.000 1.075 67 H CA -0.216 55.770 56.048 -0.102 0.000 1.397 67 H CB 0.747 30.375 29.762 -0.224 0.000 1.446 67 H HN 0.347 nan 8.280 nan 0.000 0.493 68 K N 4.427 124.863 120.400 0.059 0.000 2.559 68 K HA 0.315 4.635 4.320 -0.001 0.000 0.249 68 K C -0.443 176.174 176.600 0.028 0.000 0.958 68 K CA -0.565 55.760 56.287 0.062 0.000 0.901 68 K CB 1.481 34.018 32.500 0.063 0.000 1.124 68 K HN 0.362 nan 8.250 nan 0.000 0.437 69 I N 1.834 122.414 120.570 0.018 0.000 2.428 69 I HA 0.394 4.563 4.170 -0.001 0.000 0.296 69 I C 0.359 176.518 176.117 0.070 0.000 0.985 69 I CA -0.513 60.778 61.300 -0.015 0.000 1.260 69 I CB 1.361 39.319 38.000 -0.070 0.000 1.389 69 I HN 0.443 nan 8.210 nan 0.000 0.484 70 T N 4.300 118.883 114.554 0.048 0.000 2.900 70 T HA 0.502 4.852 4.350 -0.001 0.000 0.295 70 T C -1.055 173.654 174.700 0.015 0.000 1.044 70 T CA -0.602 61.543 62.100 0.076 0.000 0.995 70 T CB 1.929 70.867 68.868 0.116 0.000 1.072 70 T HN 0.572 nan 8.240 nan 0.000 0.473 71 Q N 1.048 120.857 119.800 0.016 0.000 3.097 71 Q HA -0.185 4.155 4.340 -0.001 0.000 0.068 71 Q C 1.257 177.233 176.000 -0.039 0.000 1.636 71 Q CA 0.343 56.136 55.803 -0.016 0.000 0.314 71 Q CB -0.654 28.065 28.738 -0.032 0.000 0.590 71 Q HN 1.061 nan 8.270 nan 0.000 0.321 72 S N 2.307 117.974 115.700 -0.055 0.000 2.427 72 S HA -0.382 4.087 4.470 -0.001 0.000 0.261 72 S C 1.250 175.815 174.600 -0.059 0.000 1.091 72 S CA 2.154 60.311 58.200 -0.071 0.000 1.251 72 S CB -0.440 62.717 63.200 -0.073 0.000 1.160 72 S HN 0.730 nan 8.310 nan 0.000 0.436 73 N N 3.103 121.782 118.700 -0.036 0.000 2.091 73 N HA -0.081 4.658 4.740 -0.001 0.000 0.193 73 N C 1.984 177.435 175.510 -0.098 0.000 1.021 73 N CA 1.800 54.829 53.050 -0.034 0.000 0.862 73 N CB -1.245 37.245 38.487 0.005 0.000 1.018 73 N HN 0.727 nan 8.380 nan 0.000 0.429 74 A N 0.842 123.613 122.820 -0.083 0.000 1.902 74 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 74 A C 2.329 179.864 177.584 -0.082 0.000 1.181 74 A CA 0.987 52.968 52.037 -0.093 0.000 0.623 74 A CB -0.632 18.319 19.000 -0.082 0.000 0.818 74 A HN 0.242 nan 8.150 nan 0.000 0.443 75 I N -0.470 120.063 120.570 -0.062 0.000 2.179 75 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 75 I C 2.444 178.515 176.117 -0.075 0.000 1.088 75 I CA 1.130 62.417 61.300 -0.023 0.000 1.357 75 I CB -0.456 37.518 38.000 -0.043 0.000 1.051 75 I HN 0.277 nan 8.210 nan 0.000 0.409 76 L N 0.383 121.516 121.223 -0.149 0.000 1.989 76 L HA -0.225 4.115 4.340 -0.001 0.000 0.211 76 L C 2.836 179.450 176.870 -0.427 0.000 1.071 76 L CA 1.626 56.327 54.840 -0.232 0.000 0.749 76 L CB -0.588 41.388 42.059 -0.138 0.000 0.890 76 L HN 0.164 nan 8.230 nan 0.000 0.431 77 R N -1.414 118.745 120.500 -0.567 0.000 2.127 77 R HA -0.228 4.111 4.340 -0.001 0.000 0.238 77 R C 2.257 178.363 176.300 -0.323 0.000 1.134 77 R CA 1.599 57.282 56.100 -0.695 0.000 0.975 77 R CB -0.563 29.419 30.300 -0.530 0.000 0.865 77 R HN 0.310 nan 8.270 nan 0.000 0.447 78 Y N 1.627 121.740 120.300 -0.312 0.000 2.133 78 Y HA -0.186 4.364 4.550 -0.001 0.000 0.287 78 Y C 2.009 177.762 175.900 -0.244 0.000 1.134 78 Y CA 1.186 59.136 58.100 -0.249 0.000 1.133 78 Y CB -0.245 38.088 38.460 -0.212 0.000 0.987 78 Y HN -0.147 nan 8.280 nan 0.000 0.502 79 I N 0.702 120.965 120.570 -0.512 0.000 2.226 79 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 79 I C 2.695 178.584 176.117 -0.379 0.000 1.100 79 I CA 1.506 62.469 61.300 -0.561 0.000 1.374 79 I CB -2.025 35.786 38.000 -0.315 0.000 1.057 79 I HN 0.350 nan 8.210 nan 0.000 0.413 80 A N 0.788 123.448 122.820 -0.267 0.000 1.908 80 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 80 A C 2.553 180.072 177.584 -0.109 0.000 1.181 80 A CA 2.009 53.968 52.037 -0.129 0.000 0.627 80 A CB -0.715 18.210 19.000 -0.125 0.000 0.818 80 A HN 0.377 nan 8.150 nan 0.000 0.445 81 R N -0.140 120.247 120.500 -0.188 0.000 2.073 81 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 81 R C 1.995 178.194 176.300 -0.168 0.000 1.134 81 R CA 1.932 57.952 56.100 -0.133 0.000 0.952 81 R CB -0.258 29.971 30.300 -0.118 0.000 0.850 81 R HN 0.426 nan 8.270 nan 0.000 0.433 82 K N -0.756 119.437 120.400 -0.345 0.000 2.611 82 K HA -0.087 4.232 4.320 -0.001 0.000 0.193 82 K C -0.016 176.314 176.600 -0.449 0.000 1.026 82 K CA 0.575 56.607 56.287 -0.424 0.000 1.063 82 K CB 0.189 32.291 32.500 -0.663 0.000 0.839 82 K HN 0.362 nan 8.250 nan 0.000 0.505 83 H N -1.273 117.724 119.070 -0.122 0.000 3.182 83 H HA 0.108 4.664 4.556 -0.001 0.000 0.254 83 H C -0.258 175.055 175.328 -0.025 0.000 1.197 83 H CA -0.142 55.862 56.048 -0.074 0.000 1.061 83 H CB 0.312 30.025 29.762 -0.081 0.000 1.722 83 H HN 0.261 nan 8.280 nan 0.000 0.662 84 N N 0.610 119.357 118.700 0.079 0.000 2.713 84 N HA -0.183 4.556 4.740 -0.001 0.000 0.251 84 N C -0.269 175.299 175.510 0.095 0.000 1.117 84 N CA 0.304 53.397 53.050 0.071 0.000 0.770 84 N CB -1.019 37.507 38.487 0.065 0.000 1.137 84 N HN 0.267 nan 8.380 nan 0.000 0.566 85 L N -0.296 120.995 121.223 0.115 0.000 2.888 85 L HA 0.256 4.596 4.340 -0.001 0.000 0.237 85 L C 0.165 177.147 176.870 0.187 0.000 1.288 85 L CA -0.343 54.580 54.840 0.138 0.000 1.110 85 L CB -0.278 41.865 42.059 0.139 0.000 1.441 85 L HN 0.288 nan 8.230 nan 0.000 0.474 86 C N -0.960 118.438 119.300 0.164 0.000 2.711 86 C HA 0.774 5.233 4.460 -0.001 0.000 0.410 86 C C 1.084 176.168 174.990 0.158 0.000 1.553 86 C CA -0.783 58.361 59.018 0.210 0.000 1.759 86 C CB 1.251 29.087 27.740 0.160 0.000 2.077 86 C HN 0.511 nan 8.230 nan 0.000 0.483 87 G N 0.167 109.060 108.800 0.156 0.000 2.348 87 G HA2 0.500 4.460 3.960 -0.001 0.000 0.312 87 G HA3 0.500 4.460 3.960 -0.001 0.000 0.312 87 G C -0.092 174.866 174.900 0.097 0.000 1.126 87 G CA -0.051 45.121 45.100 0.119 0.000 0.865 87 G HN 0.842 nan 8.290 nan 0.000 0.474 88 E N 0.829 121.078 120.200 0.082 0.000 2.034 88 E HA 0.006 4.355 4.350 -0.001 0.000 0.192 88 E C 1.808 178.444 176.600 0.060 0.000 0.963 88 E CA 0.612 57.052 56.400 0.066 0.000 0.831 88 E CB -0.086 29.650 29.700 0.060 0.000 0.801 88 E HN 0.599 nan 8.360 nan 0.000 0.463 89 S N 1.308 117.042 115.700 0.057 0.000 2.559 89 S HA -0.083 4.387 4.470 -0.001 0.000 0.282 89 S C 0.994 175.626 174.600 0.054 0.000 1.336 89 S CA -0.183 58.048 58.200 0.050 0.000 1.037 89 S CB 1.185 64.413 63.200 0.047 0.000 0.853 89 S HN 0.182 nan 8.310 nan 0.000 0.523 90 E N 1.759 121.987 120.200 0.046 0.000 2.130 90 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 90 E C 1.808 178.440 176.600 0.054 0.000 0.998 90 E CA 1.834 58.262 56.400 0.046 0.000 0.806 90 E CB -0.115 29.607 29.700 0.037 0.000 0.738 90 E HN 0.729 nan 8.360 nan 0.000 0.459 91 K N 0.170 120.602 120.400 0.053 0.000 2.026 91 K HA -0.166 4.154 4.320 -0.001 0.000 0.208 91 K C 2.211 178.861 176.600 0.082 0.000 1.048 91 K CA 1.553 57.877 56.287 0.062 0.000 0.929 91 K CB -0.248 32.282 32.500 0.050 0.000 0.713 91 K HN 0.269 nan 8.250 nan 0.000 0.439 92 E N 1.253 121.502 120.200 0.082 0.000 2.110 92 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 92 E C 2.253 178.915 176.600 0.104 0.000 0.988 92 E CA 1.013 57.473 56.400 0.100 0.000 0.804 92 E CB 0.033 29.789 29.700 0.094 0.000 0.745 92 E HN 0.345 nan 8.360 nan 0.000 0.458 93 Q N 0.213 120.067 119.800 0.090 0.000 2.119 93 Q HA -0.129 4.211 4.340 -0.001 0.000 0.201 93 Q C 2.266 178.316 176.000 0.083 0.000 0.972 93 Q CA 0.932 56.789 55.803 0.091 0.000 0.847 93 Q CB -0.029 28.755 28.738 0.077 0.000 0.903 93 Q HN 0.353 nan 8.270 nan 0.000 0.433 94 I N 0.405 121.020 120.570 0.076 0.000 2.163 94 I HA -0.280 3.890 4.170 -0.001 0.000 0.240 94 I C 2.429 178.590 176.117 0.074 0.000 1.081 94 I CA 1.150 62.490 61.300 0.066 0.000 1.353 94 I CB -0.229 37.809 38.000 0.063 0.000 1.054 94 I HN 0.140 nan 8.210 nan 0.000 0.407 95 R N 0.501 121.076 120.500 0.124 0.000 2.096 95 R HA -0.257 4.082 4.340 -0.001 0.000 0.240 95 R C 2.242 178.585 176.300 0.072 0.000 1.139 95 R CA 1.957 58.167 56.100 0.184 0.000 0.952 95 R CB -0.496 30.020 30.300 0.360 0.000 0.854 95 R HN 0.441 nan 8.270 nan 0.000 0.436 96 E N 0.799 121.041 120.200 0.071 0.000 2.070 96 E HA -0.236 4.113 4.350 -0.001 0.000 0.197 96 E C 1.179 177.787 176.600 0.013 0.000 1.004 96 E CA 1.938 58.343 56.400 0.009 0.000 0.805 96 E CB 0.052 29.793 29.700 0.068 0.000 0.744 96 E HN 0.243 nan 8.360 nan 0.000 0.451 97 D N 0.100 120.529 120.400 0.048 0.000 2.149 97 D HA -0.092 4.548 4.640 -0.001 0.000 0.201 97 D C 2.022 178.315 176.300 -0.011 0.000 0.972 97 D CA 0.822 54.850 54.000 0.046 0.000 0.835 97 D CB -0.118 40.709 40.800 0.046 0.000 0.966 97 D HN 0.334 nan 8.370 nan 0.000 0.476 98 I N 0.380 120.920 120.570 -0.050 0.000 2.252 98 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 98 I C 2.292 178.289 176.117 -0.200 0.000 1.102 98 I CA 0.642 61.870 61.300 -0.120 0.000 1.385 98 I CB -0.157 37.755 38.000 -0.148 0.000 1.064 98 I HN -0.014 nan 8.210 nan 0.000 0.414 99 L N 0.478 121.563 121.223 -0.230 0.000 1.976 99 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 99 L C 2.690 179.492 176.870 -0.113 0.000 1.071 99 L CA 1.630 56.285 54.840 -0.308 0.000 0.746 99 L CB -0.773 41.125 42.059 -0.269 0.000 0.890 99 L HN 0.296 nan 8.230 nan 0.000 0.432 100 E N 0.581 120.769 120.200 -0.019 0.000 2.108 100 E HA -0.293 4.057 4.350 -0.001 0.000 0.203 100 E C 1.887 178.526 176.600 0.064 0.000 1.022 100 E CA 1.897 58.347 56.400 0.084 0.000 0.823 100 E CB -0.059 29.738 29.700 0.162 0.000 0.744 100 E HN 0.506 nan 8.360 nan 0.000 0.456 101 N N -0.348 118.355 118.700 0.005 0.000 2.216 101 N HA -0.135 4.604 4.740 -0.001 0.000 0.183 101 N C 1.985 177.469 175.510 -0.044 0.000 1.017 101 N CA 0.634 53.676 53.050 -0.012 0.000 0.861 101 N CB -0.107 38.363 38.487 -0.028 0.000 0.986 101 N HN 0.218 nan 8.380 nan 0.000 0.428 102 Q N 0.685 120.410 119.800 -0.125 0.000 2.020 102 Q HA -0.069 4.270 4.340 -0.001 0.000 0.202 102 Q C 1.923 177.858 176.000 -0.108 0.000 0.982 102 Q CA 1.349 57.038 55.803 -0.190 0.000 0.838 102 Q CB -0.431 28.086 28.738 -0.369 0.000 0.899 102 Q HN 0.271 nan 8.270 nan 0.000 0.423 103 F N 0.213 120.137 119.950 -0.043 0.000 2.134 103 F HA -0.219 4.307 4.527 -0.001 0.000 0.299 103 F C 2.432 178.211 175.800 -0.035 0.000 1.097 103 F CA 1.330 59.286 58.000 -0.073 0.000 1.264 103 F CB -0.774 38.108 39.000 -0.196 0.000 1.001 103 F HN 0.151 nan 8.300 nan 0.000 0.479 104 M N 0.707 120.399 119.600 0.153 0.000 2.106 104 M HA -0.255 4.224 4.480 -0.001 0.000 0.259 104 M C 1.554 177.892 176.300 0.065 0.000 1.068 104 M CA 1.865 57.216 55.300 0.085 0.000 1.100 104 M CB -0.760 31.872 32.600 0.054 0.000 1.351 104 M HN -0.020 nan 8.290 nan 0.000 0.404 105 D N -0.646 119.783 120.400 0.049 0.000 2.104 105 D HA -0.126 4.513 4.640 -0.001 0.000 0.194 105 D C 2.042 178.383 176.300 0.067 0.000 0.994 105 D CA 1.874 55.895 54.000 0.036 0.000 0.830 105 D CB -0.425 40.378 40.800 0.005 0.000 0.959 105 D HN 0.383 nan 8.370 nan 0.000 0.452 106 S N -0.147 115.617 115.700 0.107 0.000 2.382 106 S HA -0.154 4.315 4.470 -0.001 0.000 0.228 106 S C 1.861 176.542 174.600 0.134 0.000 1.027 106 S CA 0.707 59.001 58.200 0.157 0.000 0.991 106 S CB -0.046 63.296 63.200 0.236 0.000 0.823 106 S HN 0.220 nan 8.310 nan 0.000 0.469 107 R N 0.764 121.327 120.500 0.106 0.000 2.083 107 R HA -0.026 4.313 4.340 -0.001 0.000 0.237 107 R C 2.382 178.700 176.300 0.029 0.000 1.137 107 R CA 1.457 57.595 56.100 0.063 0.000 0.951 107 R CB -0.341 29.991 30.300 0.053 0.000 0.851 107 R HN 0.398 nan 8.270 nan 0.000 0.434 108 M N 0.329 119.947 119.600 0.029 0.000 2.108 108 M HA -0.233 4.247 4.480 -0.001 0.000 0.261 108 M C 2.292 178.588 176.300 -0.007 0.000 1.066 108 M CA 1.813 57.115 55.300 0.003 0.000 1.107 108 M CB -0.245 32.359 32.600 0.006 0.000 1.356 108 M HN 0.263 nan 8.290 nan 0.000 0.406 109 Q N -0.019 119.799 119.800 0.031 0.000 2.030 109 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 109 Q C 2.077 178.005 176.000 -0.120 0.000 0.986 109 Q CA 1.427 57.258 55.803 0.047 0.000 0.843 109 Q CB -0.399 28.469 28.738 0.217 0.000 0.904 109 Q HN 0.360 nan 8.270 nan 0.000 0.420 110 L N 0.787 121.894 121.223 -0.193 0.000 2.017 110 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 110 L C 2.222 178.911 176.870 -0.301 0.000 1.073 110 L CA 2.064 56.608 54.840 -0.494 0.000 0.745 110 L CB -0.948 40.907 42.059 -0.341 0.000 0.894 110 L HN 0.169 nan 8.230 nan 0.000 0.432 111 A N -0.416 122.318 122.820 -0.144 0.000 1.892 111 A HA -0.343 3.976 4.320 -0.001 0.000 0.218 111 A C 2.482 180.033 177.584 -0.055 0.000 1.188 111 A CA 2.382 54.369 52.037 -0.082 0.000 0.631 111 A CB -0.771 18.199 19.000 -0.051 0.000 0.822 111 A HN 0.532 nan 8.150 nan 0.000 0.447 112 K N -0.860 119.502 120.400 -0.063 0.000 2.032 112 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 112 K C 1.965 178.582 176.600 0.029 0.000 1.048 112 K CA 1.625 57.905 56.287 -0.013 0.000 0.927 112 K CB -0.343 32.145 32.500 -0.020 0.000 0.712 112 K HN 0.339 nan 8.250 nan 0.000 0.441 113 L N 1.487 122.668 121.223 -0.069 0.000 1.971 113 L HA -0.231 4.109 4.340 -0.001 0.000 0.215 113 L C 2.057 178.973 176.870 0.076 0.000 1.072 113 L CA 1.905 56.719 54.840 -0.042 0.000 0.758 113 L CB -0.852 41.042 42.059 -0.276 0.000 0.889 113 L HN 0.305 nan 8.230 nan 0.000 0.433 114 C N -1.076 118.188 119.300 -0.060 0.000 2.460 114 C HA -0.095 4.364 4.460 -0.001 0.000 0.291 114 C C 2.247 177.210 174.990 -0.045 0.000 1.493 114 C CA 0.562 59.479 59.018 -0.167 0.000 1.748 114 C CB -1.960 25.600 27.740 -0.300 0.000 1.656 114 C HN 0.696 nan 8.230 nan 0.000 0.576 115 Y N 0.616 120.870 120.300 -0.076 0.000 2.498 115 Y HA 0.232 4.781 4.550 -0.001 0.000 0.259 115 Y C 0.376 176.269 175.900 -0.012 0.000 1.086 115 Y CA 0.069 58.140 58.100 -0.049 0.000 1.287 115 Y CB 0.090 38.523 38.460 -0.045 0.000 1.146 115 Y HN 0.142 nan 8.280 nan 0.000 0.523 116 D N 1.548 122.028 120.400 0.135 0.000 2.390 116 D HA 0.098 4.738 4.640 -0.001 0.000 0.249 116 D C -1.640 174.697 176.300 0.061 0.000 1.144 116 D CA -1.432 52.630 54.000 0.104 0.000 0.880 116 D CB 1.346 42.221 40.800 0.125 0.000 1.182 116 D HN 0.101 nan 8.370 nan 0.000 0.451 117 P HA -0.112 nan 4.420 nan 0.000 0.216 117 P C 0.227 177.575 177.300 0.080 0.000 1.150 117 P CA 0.961 64.076 63.100 0.025 0.000 0.837 117 P CB 0.132 31.840 31.700 0.013 0.000 0.786 118 D N -0.721 119.730 120.400 0.085 0.000 2.870 118 D HA -0.053 4.586 4.640 -0.001 0.000 0.241 118 D C 1.192 177.560 176.300 0.114 0.000 1.234 118 D CA -0.629 53.422 54.000 0.085 0.000 0.844 118 D CB -1.079 39.752 40.800 0.052 0.000 1.051 118 D HN 0.099 nan 8.370 nan 0.000 0.469 119 F N 3.111 123.060 119.950 -0.002 0.000 2.063 119 F HA -0.318 4.209 4.527 -0.001 0.000 0.298 119 F C 2.206 178.019 175.800 0.022 0.000 1.109 119 F CA 2.317 60.316 58.000 -0.002 0.000 1.212 119 F CB -0.076 38.914 39.000 -0.015 0.000 0.973 119 F HN 0.090 nan 8.300 nan 0.000 0.480 120 E N 1.165 121.337 120.200 -0.047 0.000 2.219 120 E HA -0.305 4.044 4.350 -0.001 0.000 0.198 120 E C 2.059 178.582 176.600 -0.129 0.000 0.998 120 E CA 1.811 58.124 56.400 -0.144 0.000 0.818 120 E CB -0.894 28.811 29.700 0.009 0.000 0.741 120 E HN 0.636 nan 8.360 nan 0.000 0.477 121 K N 0.826 121.185 120.400 -0.069 0.000 2.005 121 K HA 0.000 4.320 4.320 -0.001 0.000 0.206 121 K C 2.511 179.079 176.600 -0.053 0.000 1.044 121 K CA 0.923 57.185 56.287 -0.041 0.000 0.942 121 K CB -0.045 32.452 32.500 -0.005 0.000 0.727 121 K HN 0.153 nan 8.250 nan 0.000 0.439 122 L N 1.168 122.357 121.223 -0.057 0.000 2.217 122 L HA -0.056 4.283 4.340 -0.001 0.000 0.211 122 L C 2.572 179.409 176.870 -0.055 0.000 1.107 122 L CA 0.735 55.555 54.840 -0.032 0.000 0.783 122 L CB -0.381 41.675 42.059 -0.006 0.000 0.919 122 L HN 0.254 nan 8.230 nan 0.000 0.442 123 K N 1.108 121.379 120.400 -0.215 0.000 2.015 123 K HA -0.193 4.127 4.320 -0.001 0.000 0.216 123 K C -0.443 176.140 176.600 -0.027 0.000 1.052 123 K CA 2.037 58.178 56.287 -0.243 0.000 0.937 123 K CB -0.948 31.140 32.500 -0.687 0.000 0.719 123 K HN 0.174 nan 8.250 nan 0.000 0.446 124 P HA -0.205 nan 4.420 nan 0.000 0.218 124 P C 1.027 178.349 177.300 0.037 0.000 1.148 124 P CA 1.454 64.552 63.100 -0.003 0.000 0.822 124 P CB -0.043 31.643 31.700 -0.023 0.000 0.784 125 E N -0.754 119.472 120.200 0.042 0.000 2.031 125 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 125 E C 2.151 178.810 176.600 0.098 0.000 0.994 125 E CA 0.871 57.305 56.400 0.057 0.000 0.800 125 E CB -0.580 29.152 29.700 0.055 0.000 0.752 125 E HN 0.096 nan 8.360 nan 0.000 0.447 126 Y N 0.966 121.275 120.300 0.015 0.000 2.128 126 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 126 Y C 2.220 178.173 175.900 0.089 0.000 1.154 126 Y CA 1.352 59.478 58.100 0.043 0.000 1.149 126 Y CB -0.229 38.256 38.460 0.041 0.000 0.976 126 Y HN 0.131 nan 8.280 nan 0.000 0.505 127 L N 0.818 122.168 121.223 0.213 0.000 2.042 127 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 127 L C 1.884 178.772 176.870 0.031 0.000 1.076 127 L CA 2.363 57.286 54.840 0.138 0.000 0.749 127 L CB -1.274 40.857 42.059 0.120 0.000 0.893 127 L HN 0.559 nan 8.230 nan 0.000 0.432 128 Q N -1.677 118.133 119.800 0.018 0.000 2.307 128 Q HA 0.169 4.508 4.340 -0.001 0.000 0.216 128 Q C 0.808 176.787 176.000 -0.034 0.000 0.931 128 Q CA 0.633 56.435 55.803 -0.002 0.000 0.953 128 Q CB 0.102 28.843 28.738 0.004 0.000 1.006 128 Q HN 0.374 nan 8.270 nan 0.000 0.472 129 A N -0.099 122.667 122.820 -0.089 0.000 2.377 129 A HA 0.146 4.465 4.320 -0.001 0.000 0.174 129 A C 1.380 178.842 177.584 -0.204 0.000 1.663 129 A CA -0.312 51.643 52.037 -0.137 0.000 1.219 129 A CB -0.209 18.697 19.000 -0.158 0.000 1.499 129 A HN 0.354 nan 8.150 nan 0.000 0.481 130 L N 0.663 121.729 121.223 -0.263 0.000 2.013 130 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 130 L C -0.831 175.992 176.870 -0.079 0.000 1.073 130 L CA 2.352 57.050 54.840 -0.237 0.000 0.753 130 L CB -0.646 41.350 42.059 -0.105 0.000 0.890 130 L HN 0.217 nan 8.230 nan 0.000 0.432 131 P HA -0.184 nan 4.420 nan 0.000 0.215 131 P C 1.059 178.378 177.300 0.031 0.000 1.153 131 P CA 1.437 64.617 63.100 0.133 0.000 0.853 131 P CB 0.000 31.817 31.700 0.194 0.000 0.788 132 E N -1.114 119.074 120.200 -0.021 0.000 2.204 132 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 132 E C 1.957 178.471 176.600 -0.144 0.000 0.989 132 E CA 0.804 57.169 56.400 -0.059 0.000 0.824 132 E CB -0.475 29.191 29.700 -0.057 0.000 0.756 132 E HN 0.284 nan 8.360 nan 0.000 0.477 133 M N 0.755 120.253 119.600 -0.170 0.000 2.077 133 M HA -0.150 4.330 4.480 -0.001 0.000 0.261 133 M C 2.041 178.170 176.300 -0.284 0.000 1.070 133 M CA 1.460 56.624 55.300 -0.227 0.000 1.125 133 M CB 0.024 32.538 32.600 -0.142 0.000 1.339 133 M HN 0.080 nan 8.290 nan 0.000 0.409 134 L N 0.494 121.582 121.223 -0.225 0.000 2.042 134 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 134 L C 2.685 179.243 176.870 -0.521 0.000 1.076 134 L CA 1.664 56.298 54.840 -0.344 0.000 0.749 134 L CB -0.948 40.689 42.059 -0.703 0.000 0.893 134 L HN 0.439 nan 8.230 nan 0.000 0.432 135 K N 0.412 120.528 120.400 -0.474 0.000 2.059 135 K HA -0.254 4.066 4.320 -0.001 0.000 0.212 135 K C 2.125 178.650 176.600 -0.124 0.000 1.050 135 K CA 1.649 57.829 56.287 -0.180 0.000 0.927 135 K CB -0.095 32.414 32.500 0.015 0.000 0.714 135 K HN 0.084 nan 8.250 nan 0.000 0.447 136 L N 0.439 121.529 121.223 -0.222 0.000 2.042 136 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 136 L C 2.299 179.073 176.870 -0.159 0.000 1.076 136 L CA 1.685 56.377 54.840 -0.247 0.000 0.749 136 L CB -0.984 40.810 42.059 -0.442 0.000 0.893 136 L HN 0.233 nan 8.230 nan 0.000 0.432 137 Y N -0.790 119.475 120.300 -0.059 0.000 2.242 137 Y HA -0.135 4.414 4.550 -0.000 0.000 0.291 137 Y C 2.687 178.691 175.900 0.173 0.000 1.137 137 Y CA 0.941 59.089 58.100 0.081 0.000 1.181 137 Y CB -1.030 37.467 38.460 0.061 0.000 0.989 137 Y HN 0.127 nan 8.280 nan 0.000 0.527 138 S N 0.082 115.891 115.700 0.181 0.000 2.354 138 S HA -0.271 4.199 4.470 -0.001 0.000 0.219 138 S C 1.929 176.612 174.600 0.139 0.000 1.035 138 S CA 1.601 59.889 58.200 0.147 0.000 1.037 138 S CB -0.607 62.694 63.200 0.167 0.000 0.956 138 S HN 0.516 nan 8.310 nan 0.000 0.428 139 Q N -0.131 119.743 119.800 0.124 0.000 2.077 139 Q HA -0.175 4.164 4.340 -0.001 0.000 0.206 139 Q C 1.991 178.059 176.000 0.115 0.000 0.989 139 Q CA 1.745 57.607 55.803 0.098 0.000 0.853 139 Q CB -0.383 28.402 28.738 0.079 0.000 0.907 139 Q HN 0.534 nan 8.270 nan 0.000 0.418 140 F N 1.119 121.104 119.950 0.058 0.000 2.075 140 F HA -0.238 4.288 4.527 -0.001 0.000 0.297 140 F C 2.039 177.890 175.800 0.086 0.000 1.113 140 F CA 1.211 59.268 58.000 0.096 0.000 1.218 140 F CB -0.306 38.793 39.000 0.164 0.000 0.984 140 F HN 0.066 nan 8.300 nan 0.000 0.472 141 L N 0.495 121.839 121.223 0.201 0.000 2.042 141 L HA 0.084 4.423 4.340 -0.001 0.000 0.210 141 L C 1.742 178.491 176.870 -0.203 0.000 1.076 141 L CA 1.713 56.427 54.840 -0.210 0.000 0.749 141 L CB -1.350 40.417 42.059 -0.486 0.000 0.893 141 L HN 0.516 nan 8.230 nan 0.000 0.432 142 G N 0.028 108.768 108.800 -0.100 0.000 2.583 142 G HA2 -0.479 3.481 3.960 -0.001 0.000 0.292 142 G HA3 -0.479 3.481 3.960 -0.001 0.000 0.292 142 G C 0.733 175.576 174.900 -0.095 0.000 1.203 142 G CA 0.706 45.754 45.100 -0.086 0.000 0.987 142 G HN 0.717 nan 8.290 nan 0.000 0.554 143 K N 0.307 120.648 120.400 -0.097 0.000 2.358 143 K HA 0.320 4.640 4.320 -0.001 0.000 0.200 143 K C 0.547 177.073 176.600 -0.124 0.000 1.030 143 K CA -0.166 56.065 56.287 -0.094 0.000 1.097 143 K CB 0.393 32.852 32.500 -0.068 0.000 0.862 143 K HN 0.396 nan 8.250 nan 0.000 0.534 144 Q N 2.214 121.927 119.800 -0.145 0.000 2.373 144 Q HA 0.087 4.426 4.340 -0.001 0.000 0.255 144 Q C -1.594 174.272 176.000 -0.223 0.000 0.980 144 Q CA -1.866 53.848 55.803 -0.148 0.000 0.882 144 Q CB 0.980 29.645 28.738 -0.121 0.000 1.249 144 Q HN 0.053 nan 8.270 nan 0.000 0.438 145 P HA -0.145 nan 4.420 nan 0.000 0.216 145 P C -0.410 176.432 177.300 -0.764 0.000 1.153 145 P CA 1.429 64.161 63.100 -0.613 0.000 0.848 145 P CB 0.258 31.540 31.700 -0.698 0.000 0.787 146 W N -2.810 118.507 121.300 0.029 0.000 2.882 146 W HA 0.426 5.085 4.660 -0.001 0.000 0.345 146 W C 0.938 177.448 176.519 -0.016 0.000 1.125 146 W CA -1.064 56.324 57.345 0.072 0.000 1.167 146 W CB 0.270 29.819 29.460 0.149 0.000 1.431 146 W HN -0.311 nan 8.180 nan 0.000 0.543 147 F N 0.962 121.117 119.950 0.341 0.000 2.346 147 F HA -0.122 4.404 4.527 -0.001 0.000 0.301 147 F C 1.518 177.458 175.800 0.233 0.000 1.070 147 F CA 1.321 59.478 58.000 0.263 0.000 1.407 147 F CB -0.177 38.999 39.000 0.293 0.000 1.072 147 F HN 0.076 nan 8.300 nan 0.000 0.543 148 L N -0.877 120.562 121.223 0.359 0.000 3.110 148 L HA 0.407 4.746 4.340 -0.001 0.000 0.266 148 L C 1.077 178.051 176.870 0.172 0.000 1.257 148 L CA 0.140 55.121 54.840 0.235 0.000 1.038 148 L CB -0.451 41.731 42.059 0.204 0.000 1.395 148 L HN 0.287 nan 8.230 nan 0.000 0.566 149 G N 0.757 109.645 108.800 0.146 0.000 2.503 149 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.235 149 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.235 149 G C 0.180 175.185 174.900 0.174 0.000 1.179 149 G CA 0.108 45.267 45.100 0.100 0.000 0.944 149 G HN 0.233 nan 8.290 nan 0.000 0.580 150 D N 1.481 121.972 120.400 0.152 0.000 2.310 150 D HA 0.049 4.689 4.640 -0.001 0.000 0.212 150 D C 1.126 177.622 176.300 0.327 0.000 0.965 150 D CA 1.075 55.194 54.000 0.199 0.000 0.879 150 D CB 0.001 40.876 40.800 0.124 0.000 0.921 150 D HN 0.489 nan 8.370 nan 0.000 0.510 151 K N 1.003 121.562 120.400 0.266 0.000 2.276 151 K HA 0.317 4.636 4.320 -0.001 0.000 0.285 151 K C 0.079 176.771 176.600 0.153 0.000 1.062 151 K CA -0.422 55.985 56.287 0.201 0.000 0.918 151 K CB 2.054 34.637 32.500 0.139 0.000 1.055 151 K HN 0.023 nan 8.250 nan 0.000 0.477 152 I N 4.171 124.674 120.570 -0.112 0.000 2.291 152 I HA 0.055 4.225 4.170 -0.001 0.000 0.292 152 I C 0.061 176.081 176.117 -0.161 0.000 1.064 152 I CA 0.105 61.083 61.300 -0.536 0.000 1.269 152 I CB 0.313 37.533 38.000 -1.299 0.000 1.418 152 I HN 0.721 nan 8.210 nan 0.000 0.485 153 T N 2.971 117.514 114.554 -0.019 0.000 2.870 153 T HA 0.316 4.666 4.350 -0.001 0.000 0.277 153 T C 1.010 175.812 174.700 0.170 0.000 1.000 153 T CA -0.456 61.698 62.100 0.089 0.000 0.982 153 T CB 0.879 69.789 68.868 0.070 0.000 1.249 153 T HN 0.534 nan 8.240 nan 0.000 0.589 154 F N 0.974 120.986 119.950 0.104 0.000 2.202 154 F HA -0.062 4.465 4.527 -0.001 0.000 0.301 154 F C 2.104 178.020 175.800 0.193 0.000 1.082 154 F CA 1.222 59.276 58.000 0.090 0.000 1.313 154 F CB -1.732 37.232 39.000 -0.059 0.000 1.024 154 F HN 0.320 nan 8.300 nan 0.000 0.495 155 V N -1.217 118.234 119.914 -0.772 0.000 2.568 155 V HA -0.262 3.857 4.120 -0.001 0.000 0.253 155 V C 1.895 177.920 176.094 -0.114 0.000 1.072 155 V CA 2.153 64.160 62.300 -0.488 0.000 1.084 155 V CB -1.015 30.538 31.823 -0.449 0.000 0.676 155 V HN 0.369 nan 8.190 nan 0.000 0.469 156 D N 0.435 120.882 120.400 0.078 0.000 2.117 156 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 156 D C 1.961 178.288 176.300 0.044 0.000 0.987 156 D CA 1.658 55.791 54.000 0.221 0.000 0.829 156 D CB -0.219 40.676 40.800 0.158 0.000 0.961 156 D HN 0.572 nan 8.370 nan 0.000 0.460 157 F N 1.158 121.080 119.950 -0.046 0.000 2.186 157 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 157 F C 2.483 178.160 175.800 -0.204 0.000 1.090 157 F CA 0.473 58.391 58.000 -0.137 0.000 1.307 157 F CB -0.529 38.472 39.000 0.003 0.000 1.019 157 F HN -0.075 nan 8.300 nan 0.000 0.489 158 I N -0.275 120.292 120.570 -0.005 0.000 2.252 158 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 158 I C 2.659 178.450 176.117 -0.543 0.000 1.102 158 I CA 1.130 62.320 61.300 -0.182 0.000 1.385 158 I CB -0.854 37.070 38.000 -0.127 0.000 1.064 158 I HN 0.099 nan 8.210 nan 0.000 0.414 159 A N 0.534 122.882 122.820 -0.787 0.000 1.883 159 A HA -0.305 4.014 4.320 -0.001 0.000 0.217 159 A C 2.330 179.623 177.584 -0.485 0.000 1.186 159 A CA 1.817 53.093 52.037 -1.268 0.000 0.624 159 A CB -1.189 17.308 19.000 -0.839 0.000 0.822 159 A HN 0.536 nan 8.150 nan 0.000 0.444 160 Y N 1.044 121.174 120.300 -0.283 0.000 2.114 160 Y HA -0.286 4.264 4.550 -0.001 0.000 0.282 160 Y C 2.082 177.829 175.900 -0.255 0.000 1.165 160 Y CA 2.325 60.244 58.100 -0.302 0.000 1.148 160 Y CB -0.502 37.304 38.460 -1.090 0.000 0.972 160 Y HN 0.470 nan 8.280 nan 0.000 0.504 161 D N -0.506 119.709 120.400 -0.308 0.000 2.084 161 D HA -0.189 4.451 4.640 -0.001 0.000 0.194 161 D C 2.150 178.331 176.300 -0.199 0.000 0.990 161 D CA 2.094 55.969 54.000 -0.208 0.000 0.826 161 D CB -0.409 40.369 40.800 -0.037 0.000 0.971 161 D HN 0.239 nan 8.370 nan 0.000 0.453 162 V N 0.193 119.962 119.914 -0.242 0.000 2.332 162 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 162 V C 2.508 178.534 176.094 -0.112 0.000 1.055 162 V CA 1.160 63.368 62.300 -0.154 0.000 1.038 162 V CB -0.470 31.244 31.823 -0.182 0.000 0.651 162 V HN 0.243 nan 8.190 nan 0.000 0.450 163 L N -0.461 120.651 121.223 -0.186 0.000 2.044 163 L HA -0.064 4.276 4.340 -0.001 0.000 0.205 163 L C 2.537 179.350 176.870 -0.096 0.000 1.075 163 L CA 1.684 56.476 54.840 -0.079 0.000 0.747 163 L CB -1.069 40.986 42.059 -0.007 0.000 0.903 163 L HN 0.267 nan 8.230 nan 0.000 0.435 164 E N -0.238 119.801 120.200 -0.268 0.000 2.118 164 E HA -0.244 4.106 4.350 -0.001 0.000 0.195 164 E C 2.389 178.890 176.600 -0.166 0.000 0.992 164 E CA 0.931 57.152 56.400 -0.299 0.000 0.804 164 E CB 0.139 29.460 29.700 -0.632 0.000 0.741 164 E HN 0.195 nan 8.360 nan 0.000 0.458 165 R N 0.739 121.181 120.500 -0.097 0.000 2.070 165 R HA -0.015 4.324 4.340 -0.001 0.000 0.232 165 R C 2.160 178.499 176.300 0.065 0.000 1.138 165 R CA 1.596 57.696 56.100 0.000 0.000 0.936 165 R CB -0.430 29.950 30.300 0.135 0.000 0.839 165 R HN 0.172 nan 8.270 nan 0.000 0.429 166 N N 0.283 119.055 118.700 0.120 0.000 2.272 166 N HA -0.211 4.528 4.740 -0.001 0.000 0.185 166 N C 1.622 177.277 175.510 0.242 0.000 1.014 166 N CA 1.112 54.314 53.050 0.253 0.000 0.870 166 N CB -0.013 38.617 38.487 0.238 0.000 0.975 166 N HN 0.427 nan 8.380 nan 0.000 0.433 167 Q N 0.795 120.657 119.800 0.104 0.000 2.049 167 Q HA -0.058 4.281 4.340 -0.001 0.000 0.198 167 Q C 1.933 177.949 176.000 0.028 0.000 0.971 167 Q CA 1.043 56.886 55.803 0.067 0.000 0.833 167 Q CB 0.232 28.985 28.738 0.024 0.000 0.896 167 Q HN 0.062 nan 8.270 nan 0.000 0.434 168 V N 0.882 120.760 119.914 -0.059 0.000 2.427 168 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 168 V C 2.040 178.131 176.094 -0.004 0.000 1.051 168 V CA 1.789 64.002 62.300 -0.145 0.000 1.048 168 V CB -0.784 30.729 31.823 -0.517 0.000 0.666 168 V HN 0.453 nan 8.190 nan 0.000 0.456 169 F N 1.514 121.436 119.950 -0.047 0.000 2.186 169 F HA -0.010 4.517 4.527 -0.001 0.000 0.299 169 F C 1.267 177.119 175.800 0.087 0.000 1.090 169 F CA 1.772 59.818 58.000 0.077 0.000 1.307 169 F CB 0.320 39.403 39.000 0.139 0.000 1.019 169 F HN 0.248 nan 8.300 nan 0.000 0.489 170 E N -0.499 119.693 120.200 -0.012 0.000 2.829 170 E HA 0.267 4.617 4.350 -0.001 0.000 0.350 170 E C -2.321 174.296 176.600 0.028 0.000 1.119 170 E CA -1.893 54.442 56.400 -0.109 0.000 0.764 170 E CB 0.755 30.354 29.700 -0.168 0.000 1.576 170 E HN -0.054 nan 8.360 nan 0.000 0.379 171 P HA -0.149 nan 4.420 nan 0.000 0.216 171 P C 0.943 178.273 177.300 0.050 0.000 1.153 171 P CA 1.228 64.350 63.100 0.037 0.000 0.858 171 P CB 0.342 32.052 31.700 0.016 0.000 0.789 172 S N -0.700 115.018 115.700 0.029 0.000 2.442 172 S HA -0.178 4.291 4.470 -0.001 0.000 0.236 172 S C 2.055 176.692 174.600 0.062 0.000 1.007 172 S CA 1.428 59.646 58.200 0.031 0.000 0.965 172 S CB -1.526 61.678 63.200 0.007 0.000 0.773 172 S HN 0.432 nan 8.310 nan 0.000 0.504 173 C N 1.789 121.149 119.300 0.100 0.000 2.435 173 C HA 0.182 4.642 4.460 -0.001 0.000 0.279 173 C C 2.119 177.282 174.990 0.288 0.000 1.321 173 C CA 0.072 59.192 59.018 0.170 0.000 1.752 173 C CB -1.751 26.102 27.740 0.187 0.000 1.959 173 C HN 0.672 nan 8.230 nan 0.000 0.500 174 L N -0.778 120.606 121.223 0.268 0.000 2.629 174 L HA 0.356 4.695 4.340 -0.001 0.000 0.230 174 L C 1.389 178.419 176.870 0.265 0.000 1.151 174 L CA 0.631 55.714 54.840 0.405 0.000 0.924 174 L CB -0.719 41.512 42.059 0.287 0.000 1.137 174 L HN 0.040 nan 8.230 nan 0.000 0.457 175 D N 2.001 122.467 120.400 0.109 0.000 2.178 175 D HA -0.064 4.575 4.640 -0.001 0.000 0.202 175 D C 2.097 178.337 176.300 -0.100 0.000 0.974 175 D CA 1.485 55.494 54.000 0.015 0.000 0.841 175 D CB 0.352 41.148 40.800 -0.007 0.000 0.953 175 D HN 0.581 nan 8.370 nan 0.000 0.478 176 A N -0.232 122.404 122.820 -0.308 0.000 2.252 176 A HA 0.045 4.365 4.320 -0.001 0.000 0.207 176 A C -0.072 177.004 177.584 -0.847 0.000 1.194 176 A CA 0.078 51.748 52.037 -0.611 0.000 0.809 176 A CB -0.481 18.036 19.000 -0.804 0.000 0.814 176 A HN 0.040 nan 8.150 nan 0.000 0.482 177 F N -1.131 118.847 119.950 0.046 0.000 2.564 177 F HA 0.365 4.891 4.527 -0.001 0.000 0.368 177 F C -2.111 173.722 175.800 0.055 0.000 1.127 177 F CA -2.378 55.656 58.000 0.056 0.000 1.170 177 F CB 1.344 40.392 39.000 0.081 0.000 1.397 177 F HN -0.047 nan 8.300 nan 0.000 0.493 178 P HA -0.189 nan 4.420 nan 0.000 0.213 178 P C 1.563 178.926 177.300 0.105 0.000 1.170 178 P CA 1.640 64.793 63.100 0.089 0.000 0.898 178 P CB 0.201 31.926 31.700 0.043 0.000 0.787 179 N N -0.123 118.635 118.700 0.097 0.000 2.137 179 N HA -0.173 4.566 4.740 -0.001 0.000 0.190 179 N C 1.523 177.101 175.510 0.114 0.000 1.017 179 N CA 1.546 54.635 53.050 0.066 0.000 0.859 179 N CB -1.438 37.063 38.487 0.024 0.000 1.002 179 N HN 0.091 nan 8.380 nan 0.000 0.428 180 L N 0.888 122.214 121.223 0.171 0.000 2.005 180 L HA 0.000 4.340 4.340 -0.001 0.000 0.207 180 L C 2.513 179.548 176.870 0.275 0.000 1.072 180 L CA 1.566 56.540 54.840 0.223 0.000 0.744 180 L CB -0.716 41.480 42.059 0.227 0.000 0.895 180 L HN 0.137 nan 8.230 nan 0.000 0.433 181 K N -0.368 120.159 120.400 0.211 0.000 2.032 181 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 181 K C 1.697 178.382 176.600 0.140 0.000 1.048 181 K CA 1.683 58.070 56.287 0.168 0.000 0.927 181 K CB -0.404 32.171 32.500 0.125 0.000 0.712 181 K HN 0.358 nan 8.250 nan 0.000 0.441 182 D N 0.405 120.872 120.400 0.110 0.000 2.178 182 D HA -0.163 4.476 4.640 -0.001 0.000 0.201 182 D C 1.652 177.983 176.300 0.052 0.000 0.980 182 D CA 0.729 54.763 54.000 0.056 0.000 0.842 182 D CB -0.324 40.488 40.800 0.019 0.000 0.948 182 D HN 0.136 nan 8.370 nan 0.000 0.472 183 F N 1.740 121.682 119.950 -0.014 0.000 2.095 183 F HA -0.150 4.377 4.527 -0.001 0.000 0.298 183 F C 2.084 177.972 175.800 0.145 0.000 1.104 183 F CA 1.140 59.131 58.000 -0.015 0.000 1.232 183 F CB -0.411 38.588 39.000 -0.001 0.000 0.987 183 F HN -0.155 nan 8.300 nan 0.000 0.475 184 I N -0.254 120.317 120.570 0.001 0.000 2.423 184 I HA -0.306 3.863 4.170 -0.001 0.000 0.254 184 I C 2.346 178.503 176.117 0.067 0.000 1.151 184 I CA 1.338 62.669 61.300 0.052 0.000 1.421 184 I CB -0.668 37.445 38.000 0.188 0.000 1.079 184 I HN 0.150 nan 8.210 nan 0.000 0.431 185 S N 0.417 116.130 115.700 0.023 0.000 2.371 185 S HA -0.075 4.394 4.470 -0.001 0.000 0.224 185 S C 2.025 176.609 174.600 -0.027 0.000 1.029 185 S CA 0.873 59.082 58.200 0.014 0.000 0.978 185 S CB -0.156 63.048 63.200 0.007 0.000 0.833 185 S HN 0.380 nan 8.310 nan 0.000 0.466 186 R N 0.109 120.554 120.500 -0.092 0.000 2.103 186 R HA -0.108 4.232 4.340 -0.001 0.000 0.242 186 R C 2.020 178.371 176.300 0.085 0.000 1.142 186 R CA 1.683 57.727 56.100 -0.093 0.000 0.960 186 R CB -0.495 29.550 30.300 -0.425 0.000 0.858 186 R HN 0.364 nan 8.270 nan 0.000 0.439 187 F N 1.871 121.739 119.950 -0.136 0.000 2.060 187 F HA -0.148 4.378 4.527 -0.001 0.000 0.295 187 F C 2.142 177.767 175.800 -0.292 0.000 1.120 187 F CA 1.585 59.416 58.000 -0.282 0.000 1.205 187 F CB -0.067 38.553 39.000 -0.632 0.000 0.986 187 F HN -0.051 nan 8.300 nan 0.000 0.470 188 E N -0.388 119.785 120.200 -0.045 0.000 2.209 188 E HA -0.169 4.180 4.350 -0.001 0.000 0.196 188 E C 2.322 178.875 176.600 -0.079 0.000 0.993 188 E CA 0.822 57.194 56.400 -0.047 0.000 0.819 188 E CB -0.572 29.180 29.700 0.088 0.000 0.745 188 E HN 0.597 nan 8.360 nan 0.000 0.477 189 G N 1.268 110.029 108.800 -0.065 0.000 2.448 189 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.218 189 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.218 189 G C 0.773 175.634 174.900 -0.065 0.000 1.135 189 G CA -0.203 44.868 45.100 -0.048 0.000 0.784 189 G HN 0.063 nan 8.290 nan 0.000 0.543 190 L N 2.228 123.381 121.223 -0.116 0.000 2.660 190 L HA -0.018 4.322 4.340 -0.001 0.000 0.272 190 L C 1.997 178.818 176.870 -0.083 0.000 1.194 190 L CA -0.198 54.582 54.840 -0.100 0.000 0.945 190 L CB 0.330 42.266 42.059 -0.205 0.000 1.212 190 L HN 0.537 nan 8.230 nan 0.000 0.490 191 E N 3.578 123.750 120.200 -0.047 0.000 2.149 191 E HA -0.343 4.006 4.350 -0.001 0.000 0.215 191 E C 1.361 177.934 176.600 -0.045 0.000 1.055 191 E CA 1.892 58.266 56.400 -0.044 0.000 0.870 191 E CB -0.220 29.456 29.700 -0.041 0.000 0.764 191 E HN 0.650 nan 8.360 nan 0.000 0.463 192 K N -0.151 120.215 120.400 -0.056 0.000 2.148 192 K HA -0.093 4.227 4.320 -0.001 0.000 0.204 192 K C 2.148 178.756 176.600 0.013 0.000 1.050 192 K CA 1.215 57.476 56.287 -0.042 0.000 0.942 192 K CB -0.083 32.353 32.500 -0.106 0.000 0.724 192 K HN 0.122 nan 8.250 nan 0.000 0.446 193 I N 0.922 121.473 120.570 -0.032 0.000 2.235 193 I HA -0.252 3.917 4.170 -0.001 0.000 0.241 193 I C 2.509 178.632 176.117 0.011 0.000 1.085 193 I CA 1.284 62.570 61.300 -0.023 0.000 1.378 193 I CB -0.667 37.141 38.000 -0.320 0.000 1.076 193 I HN 0.107 nan 8.210 nan 0.000 0.415 194 S N 1.298 116.970 115.700 -0.047 0.000 2.365 194 S HA -0.270 4.199 4.470 -0.001 0.000 0.225 194 S C 2.295 176.866 174.600 -0.047 0.000 1.039 194 S CA 1.247 59.418 58.200 -0.049 0.000 1.033 194 S CB -1.228 61.944 63.200 -0.046 0.000 0.887 194 S HN 0.391 nan 8.310 nan 0.000 0.447 195 A N 0.692 123.504 122.820 -0.014 0.000 1.940 195 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 195 A C 2.140 179.738 177.584 0.024 0.000 1.176 195 A CA 1.813 53.850 52.037 -0.000 0.000 0.631 195 A CB -1.218 17.792 19.000 0.016 0.000 0.814 195 A HN 0.737 nan 8.150 nan 0.000 0.446 196 Y N -0.945 119.310 120.300 -0.074 0.000 2.286 196 Y HA -0.005 4.544 4.550 -0.001 0.000 0.293 196 Y C 2.097 177.822 175.900 -0.291 0.000 1.124 196 Y CA 1.641 59.701 58.100 -0.067 0.000 1.178 196 Y CB -0.367 38.125 38.460 0.053 0.000 1.010 196 Y HN 0.266 nan 8.280 nan 0.000 0.536 197 M N 0.979 120.309 119.600 -0.451 0.000 2.260 197 M HA -0.190 4.290 4.480 -0.001 0.000 0.261 197 M C 0.359 176.116 176.300 -0.906 0.000 1.066 197 M CA 1.641 56.446 55.300 -0.826 0.000 1.082 197 M CB -0.251 32.169 32.600 -0.299 0.000 1.388 197 M HN 0.249 nan 8.290 nan 0.000 0.419 198 K N -0.552 119.551 120.400 -0.494 0.000 2.606 198 K HA 0.507 4.827 4.320 -0.001 0.000 0.196 198 K C -0.821 175.653 176.600 -0.209 0.000 1.048 198 K CA -0.329 55.769 56.287 -0.315 0.000 1.017 198 K CB 0.554 32.954 32.500 -0.167 0.000 1.413 198 K HN 0.079 nan 8.250 nan 0.000 0.568 199 S N -0.663 114.900 115.700 -0.230 0.000 2.656 199 S HA 0.244 4.713 4.470 -0.001 0.000 0.273 199 S C 0.869 175.485 174.600 0.026 0.000 1.168 199 S CA -0.359 57.808 58.200 -0.055 0.000 0.817 199 S CB 1.118 64.339 63.200 0.035 0.000 1.146 199 S HN 0.348 nan 8.310 nan 0.000 0.475 200 S N 0.771 116.514 115.700 0.072 0.000 2.383 200 S HA -0.142 4.328 4.470 -0.001 0.000 0.229 200 S C 0.951 175.645 174.600 0.157 0.000 1.030 200 S CA 0.718 58.975 58.200 0.095 0.000 1.002 200 S CB -0.816 62.427 63.200 0.072 0.000 0.829 200 S HN 0.753 nan 8.310 nan 0.000 0.467 201 R N 0.921 121.559 120.500 0.229 0.000 4.860 201 R HA 0.442 4.782 4.340 -0.001 0.000 0.191 201 R C -1.220 175.342 176.300 0.437 0.000 1.936 201 R CA -0.031 56.277 56.100 0.346 0.000 1.609 201 R CB -0.701 29.906 30.300 0.513 0.000 1.392 201 R HN 0.328 nan 8.270 nan 0.000 0.844 202 F N -0.492 119.481 119.950 0.037 0.000 2.713 202 F HA 0.296 4.822 4.527 -0.001 0.000 0.311 202 F C -0.641 175.168 175.800 0.016 0.000 1.141 202 F CA -1.222 56.767 58.000 -0.018 0.000 0.939 202 F CB 1.416 40.335 39.000 -0.134 0.000 1.325 202 F HN -0.125 nan 8.300 nan 0.000 0.453 203 L N 4.614 125.803 121.223 -0.057 0.000 2.361 203 L HA 0.177 4.516 4.340 -0.001 0.000 0.278 203 L C -1.606 175.305 176.870 0.069 0.000 1.113 203 L CA -1.187 53.647 54.840 -0.009 0.000 0.849 203 L CB 0.571 42.581 42.059 -0.082 0.000 1.155 203 L HN 0.518 nan 8.230 nan 0.000 0.452 204 P HA -0.058 nan 4.420 nan 0.000 0.213 204 P C 0.062 177.387 177.300 0.042 0.000 1.170 204 P CA 0.988 64.121 63.100 0.056 0.000 0.893 204 P CB 0.185 31.909 31.700 0.039 0.000 0.784 205 R N 0.942 121.454 120.500 0.020 0.000 2.489 205 R HA 0.050 4.390 4.340 -0.001 0.000 0.287 205 R C -1.328 174.983 176.300 0.018 0.000 1.053 205 R CA -0.812 55.292 56.100 0.007 0.000 1.036 205 R CB -0.326 29.962 30.300 -0.020 0.000 0.966 205 R HN 0.250 nan 8.270 nan 0.000 0.432 206 P HA -0.075 nan 4.420 nan 0.000 0.234 206 P C -0.140 177.219 177.300 0.097 0.000 1.162 206 P CA 0.598 63.736 63.100 0.064 0.000 0.759 206 P CB 0.184 31.921 31.700 0.063 0.000 0.813 207 V N 1.637 121.571 119.914 0.034 0.000 2.488 207 V HA 0.015 4.134 4.120 -0.001 0.000 0.277 207 V C 1.633 177.758 176.094 0.053 0.000 1.046 207 V CA -0.316 61.981 62.300 -0.006 0.000 0.986 207 V CB 0.058 31.733 31.823 -0.247 0.000 0.989 207 V HN 0.011 nan 8.190 nan 0.000 0.475 208 F N 2.018 121.919 119.950 -0.082 0.000 2.473 208 F HA 0.351 4.878 4.527 -0.001 0.000 0.294 208 F C 0.712 176.484 175.800 -0.045 0.000 1.103 208 F CA -0.343 57.618 58.000 -0.064 0.000 1.442 208 F CB -0.400 38.597 39.000 -0.005 0.000 1.097 208 F HN 0.397 nan 8.300 nan 0.000 0.547 209 T N 1.383 115.562 114.554 -0.625 0.000 2.993 209 T HA 0.404 4.753 4.350 -0.001 0.000 0.312 209 T C -1.490 172.908 174.700 -0.503 0.000 1.115 209 T CA -0.905 60.940 62.100 -0.425 0.000 1.027 209 T CB 2.671 71.337 68.868 -0.337 0.000 1.116 209 T HN 0.233 nan 8.240 nan 0.000 0.464 210 K N 2.604 122.819 120.400 -0.307 0.000 2.482 210 K HA 0.698 5.017 4.320 -0.001 0.000 0.251 210 K C -0.554 175.924 176.600 -0.204 0.000 0.936 210 K CA -0.741 55.357 56.287 -0.314 0.000 0.791 210 K CB 1.638 33.949 32.500 -0.315 0.000 1.213 210 K HN 0.528 nan 8.250 nan 0.000 0.428 211 M N 2.638 122.140 119.600 -0.163 0.000 1.869 211 M HA 0.329 4.809 4.480 -0.001 0.000 0.287 211 M C -0.036 176.148 176.300 -0.193 0.000 1.017 211 M CA 1.284 56.522 55.300 -0.102 0.000 1.077 211 M CB 1.369 34.063 32.600 0.157 0.000 1.989 211 M HN 0.731 nan 8.290 nan 0.000 0.694 212 A N -1.466 121.169 122.820 -0.309 0.000 1.428 212 A HA 0.316 4.635 4.320 -0.001 0.000 0.209 212 A C 0.877 178.247 177.584 -0.357 0.000 1.887 212 A CA 0.567 52.316 52.037 -0.480 0.000 1.545 212 A CB -0.375 18.125 19.000 -0.833 0.000 1.456 212 A HN 0.483 nan 8.150 nan 0.000 0.330 213 V N -3.429 116.292 119.914 -0.321 0.000 3.212 213 V HA 0.497 4.616 4.120 -0.001 0.000 0.244 213 V C 0.827 176.870 176.094 -0.085 0.000 1.151 213 V CA 0.327 62.511 62.300 -0.194 0.000 1.119 213 V CB -0.275 31.430 31.823 -0.196 0.000 0.838 213 V HN 0.419 nan 8.190 nan 0.000 0.470 214 F N 2.477 122.263 119.950 -0.273 0.000 2.385 214 F HA 0.742 5.269 4.527 -0.001 0.000 0.336 214 F C 1.192 176.854 175.800 -0.229 0.000 1.100 214 F CA -0.092 57.755 58.000 -0.256 0.000 1.116 214 F CB 1.280 40.106 39.000 -0.289 0.000 1.166 214 F HN 0.402 nan 8.300 nan 0.000 0.511 215 G N 3.691 112.048 108.800 -0.737 0.000 2.176 215 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.232 215 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.232 215 G C -0.472 174.231 174.900 -0.329 0.000 0.986 215 G CA 0.106 44.838 45.100 -0.613 0.000 0.643 215 G HN 1.036 nan 8.290 nan 0.000 0.522 216 N N -0.726 117.831 118.700 -0.239 0.000 2.329 216 N HA 0.598 5.338 4.740 -0.001 0.000 0.282 216 N C -0.667 174.780 175.510 -0.106 0.000 1.198 216 N CA -0.927 52.029 53.050 -0.157 0.000 0.790 216 N CB 1.697 40.094 38.487 -0.151 0.000 1.579 216 N HN 0.234 nan 8.380 nan 0.000 0.475 217 K N 0.000 120.354 120.400 -0.076 0.000 2.780 217 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 217 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 217 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543