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 1wyz_1_B DATA FIRST_RESID 2 DATA SEQUENCE ETALYLLPVT LGDTPLEQVL PSYNTEIIRG IRHFIVEDVR SARRFLKKVD DATA SEQUENCE REIDIDSLTF YPLNKHTSPE DISGYLKPLA GGASXGVISE XXXXXXXDPG DATA SEQUENCE ADVVAIAQRQ KLKVIPLVGP SSIILSVXAS GFNGQSFAFH GYLPIEPGER DATA SEQUENCE AKKLKTLEQR VYAESQTQLF IETPYRNHKX IEDILQNCRP QTKLCIAANI DATA SEQUENCE TCEGEFIQTR TVKDWKGHIP ELSKIPCIFL LYKL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.710 176.600 0.183 0.000 1.382 2 E CA 0.000 56.523 56.400 0.205 0.000 0.976 2 E CB 0.000 29.785 29.700 0.143 0.000 0.812 3 T N 0.836 115.438 114.554 0.079 0.000 2.863 3 T HA 0.754 5.104 4.350 -0.001 0.000 0.299 3 T C -0.407 174.284 174.700 -0.015 0.000 0.973 3 T CA 0.671 62.796 62.100 0.042 0.000 0.994 3 T CB 0.458 69.336 68.868 0.016 0.000 0.961 3 T HN 0.370 nan 8.240 nan 0.000 0.552 4 A N 4.333 127.126 122.820 -0.044 0.000 2.536 4 A HA 0.683 5.002 4.320 -0.001 0.000 0.293 4 A C -1.753 175.717 177.584 -0.190 0.000 1.119 4 A CA -0.903 51.029 52.037 -0.176 0.000 0.654 4 A CB 0.817 19.612 19.000 -0.342 0.000 1.291 4 A HN 0.713 nan 8.150 nan 0.000 0.439 5 L N 1.197 122.294 121.223 -0.209 0.000 2.255 5 L HA 0.611 4.951 4.340 -0.001 0.000 0.289 5 L C -1.501 175.262 176.870 -0.178 0.000 1.046 5 L CA -0.168 54.606 54.840 -0.111 0.000 0.816 5 L CB -0.243 41.785 42.059 -0.052 0.000 1.197 5 L HN 0.510 nan 8.230 nan 0.000 0.427 6 Y N 5.225 125.530 120.300 0.009 0.000 2.316 6 Y HA 0.396 4.946 4.550 -0.001 0.000 0.331 6 Y C -0.239 175.691 175.900 0.051 0.000 1.083 6 Y CA -0.465 57.653 58.100 0.030 0.000 1.206 6 Y CB 1.018 39.493 38.460 0.025 0.000 1.195 6 Y HN 0.352 nan 8.280 nan 0.000 0.497 7 L N 5.570 126.900 121.223 0.177 0.000 2.259 7 L HA 0.317 4.656 4.340 -0.001 0.000 0.288 7 L C -0.695 176.267 176.870 0.154 0.000 1.051 7 L CA -0.274 54.645 54.840 0.131 0.000 0.824 7 L CB 0.227 42.335 42.059 0.081 0.000 1.206 7 L HN 0.469 nan 8.230 nan 0.000 0.429 8 L N 6.647 127.959 121.223 0.150 0.000 2.272 8 L HA 0.475 4.815 4.340 -0.001 0.000 0.284 8 L C -1.844 175.053 176.870 0.045 0.000 1.045 8 L CA -1.631 53.293 54.840 0.139 0.000 0.842 8 L CB 0.781 42.962 42.059 0.203 0.000 1.224 8 L HN 0.408 nan 8.230 nan 0.000 0.430 9 P HA 0.192 nan 4.420 nan 0.000 0.273 9 P C -0.430 176.814 177.300 -0.093 0.000 1.250 9 P CA -0.198 62.890 63.100 -0.019 0.000 0.793 9 P CB 1.613 33.327 31.700 0.023 0.000 1.011 10 V N -3.432 116.398 119.914 -0.140 0.000 3.139 10 V HA 0.659 4.778 4.120 -0.001 0.000 0.310 10 V C 0.220 176.313 176.094 -0.002 0.000 1.260 10 V CA -0.791 61.397 62.300 -0.187 0.000 1.064 10 V CB 0.600 32.184 31.823 -0.397 0.000 1.160 10 V HN 0.703 nan 8.190 nan 0.000 0.470 11 T N -0.759 113.833 114.554 0.063 0.000 2.899 11 T HA 0.394 4.743 4.350 -0.001 0.000 0.295 11 T C 0.637 175.346 174.700 0.015 0.000 1.033 11 T CA -0.243 61.894 62.100 0.061 0.000 1.084 11 T CB 1.033 69.955 68.868 0.089 0.000 0.979 11 T HN 0.571 nan 8.240 nan 0.000 0.532 12 L N 1.553 122.781 121.223 0.007 0.000 2.313 12 L HA 0.378 4.717 4.340 -0.001 0.000 0.214 12 L C 1.322 178.191 176.870 -0.002 0.000 1.119 12 L CA 1.504 56.338 54.840 -0.009 0.000 0.809 12 L CB -0.982 41.066 42.059 -0.019 0.000 0.933 12 L HN 1.126 nan 8.230 nan 0.000 0.449 13 G N -2.370 106.435 108.800 0.009 0.000 2.664 13 G HA2 0.182 4.141 3.960 -0.001 0.000 0.303 13 G HA3 0.182 4.141 3.960 -0.001 0.000 0.303 13 G C -1.552 173.360 174.900 0.021 0.000 1.243 13 G CA -0.410 44.697 45.100 0.011 0.000 0.826 13 G HN -0.103 nan 8.290 nan 0.000 0.498 14 D N 0.901 121.311 120.400 0.017 0.000 2.359 14 D HA 0.473 5.113 4.640 -0.001 0.000 0.250 14 D C 0.252 176.563 176.300 0.017 0.000 1.264 14 D CA 0.470 54.482 54.000 0.020 0.000 0.911 14 D CB 0.001 40.809 40.800 0.014 0.000 1.056 14 D HN 0.592 nan 8.370 nan 0.000 0.499 15 T N 1.571 116.139 114.554 0.023 0.000 2.923 15 T HA 0.537 4.887 4.350 -0.001 0.000 0.311 15 T C -2.869 171.842 174.700 0.019 0.000 1.183 15 T CA -1.710 60.401 62.100 0.018 0.000 1.020 15 T CB 1.777 70.656 68.868 0.018 0.000 1.165 15 T HN 0.112 nan 8.240 nan 0.000 0.482 16 P HA 0.182 nan 4.420 nan 0.000 0.268 16 P C 0.661 177.966 177.300 0.008 0.000 1.205 16 P CA -0.496 62.605 63.100 0.001 0.000 0.771 16 P CB 0.789 32.486 31.700 -0.004 0.000 0.858 17 L N 2.455 123.677 121.223 -0.001 0.000 2.079 17 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 17 L C 2.371 179.249 176.870 0.013 0.000 1.081 17 L CA 1.880 56.725 54.840 0.009 0.000 0.752 17 L CB -1.283 40.755 42.059 -0.036 0.000 0.896 17 L HN 0.529 nan 8.230 nan 0.000 0.433 18 E N -0.120 120.080 120.200 0.000 0.000 2.516 18 E HA -0.258 4.092 4.350 -0.001 0.000 0.199 18 E C 1.746 178.352 176.600 0.011 0.000 1.069 18 E CA 0.684 57.087 56.400 0.006 0.000 0.876 18 E CB -0.343 29.356 29.700 -0.002 0.000 0.843 18 E HN 0.718 nan 8.360 nan 0.000 0.530 19 Q N 1.215 121.022 119.800 0.011 0.000 2.212 19 Q HA -0.053 4.286 4.340 -0.001 0.000 0.199 19 Q C 1.853 177.860 176.000 0.013 0.000 0.950 19 Q CA 1.618 57.426 55.803 0.009 0.000 0.863 19 Q CB 0.442 29.184 28.738 0.007 0.000 0.944 19 Q HN 0.288 nan 8.270 nan 0.000 0.465 20 V N -2.929 116.999 119.914 0.024 0.000 3.451 20 V HA 0.399 4.519 4.120 -0.001 0.000 0.288 20 V C 0.188 176.309 176.094 0.045 0.000 1.502 20 V CA -0.380 61.936 62.300 0.028 0.000 1.026 20 V CB 0.461 32.300 31.823 0.026 0.000 0.840 20 V HN 0.006 nan 8.190 nan 0.000 0.437 21 L N 2.145 123.401 121.223 0.055 0.000 2.341 21 L HA 0.655 4.995 4.340 -0.001 0.000 0.278 21 L C -2.607 174.302 176.870 0.065 0.000 1.005 21 L CA -1.788 53.096 54.840 0.073 0.000 0.818 21 L CB 2.256 44.373 42.059 0.098 0.000 1.259 21 L HN 0.011 nan 8.230 nan 0.000 0.418 22 P HA 0.073 nan 4.420 nan 0.000 0.276 22 P C 0.556 177.915 177.300 0.098 0.000 1.230 22 P CA -0.320 62.836 63.100 0.093 0.000 0.776 22 P CB 1.060 32.836 31.700 0.127 0.000 0.888 23 S N 2.061 117.810 115.700 0.081 0.000 2.419 23 S HA -0.290 4.180 4.470 -0.001 0.000 0.235 23 S C 1.825 176.474 174.600 0.081 0.000 1.019 23 S CA 0.911 59.147 58.200 0.059 0.000 0.982 23 S CB -1.451 61.778 63.200 0.047 0.000 0.789 23 S HN 0.492 nan 8.310 nan 0.000 0.490 24 Y N 3.530 123.835 120.300 0.007 0.000 2.315 24 Y HA -0.157 4.393 4.550 -0.001 0.000 0.288 24 Y C 1.712 177.614 175.900 0.003 0.000 1.154 24 Y CA 1.637 59.741 58.100 0.006 0.000 1.229 24 Y CB -0.781 37.690 38.460 0.018 0.000 0.980 24 Y HN 0.249 nan 8.280 nan 0.000 0.540 25 N N -0.850 117.830 118.700 -0.034 0.000 2.188 25 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 25 N C 1.739 177.173 175.510 -0.127 0.000 1.018 25 N CA 1.891 54.887 53.050 -0.089 0.000 0.858 25 N CB -0.742 37.780 38.487 0.059 0.000 0.989 25 N HN 0.339 nan 8.380 nan 0.000 0.426 26 T N 1.008 115.509 114.554 -0.088 0.000 2.746 26 T HA -0.096 4.253 4.350 -0.001 0.000 0.267 26 T C 1.576 176.197 174.700 -0.133 0.000 1.039 26 T CA 1.152 63.196 62.100 -0.094 0.000 1.142 26 T CB -0.244 68.581 68.868 -0.071 0.000 0.866 26 T HN 0.367 nan 8.240 nan 0.000 0.444 27 E N 0.832 120.928 120.200 -0.173 0.000 2.058 27 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 27 E C 2.290 178.732 176.600 -0.263 0.000 0.997 27 E CA 1.500 57.784 56.400 -0.193 0.000 0.801 27 E CB -0.425 29.167 29.700 -0.180 0.000 0.746 27 E HN 0.678 nan 8.360 nan 0.000 0.450 28 I N -1.061 119.250 120.570 -0.431 0.000 2.439 28 I HA -0.118 4.051 4.170 -0.001 0.000 0.251 28 I C 2.039 177.957 176.117 -0.332 0.000 1.139 28 I CA 1.238 62.255 61.300 -0.472 0.000 1.438 28 I CB -0.202 37.328 38.000 -0.782 0.000 1.085 28 I HN -0.026 nan 8.210 nan 0.000 0.427 29 I N 0.651 121.101 120.570 -0.200 0.000 2.454 29 I HA -0.198 3.971 4.170 -0.001 0.000 0.254 29 I C 2.663 178.790 176.117 0.016 0.000 1.156 29 I CA 1.160 62.453 61.300 -0.012 0.000 1.433 29 I CB -0.418 37.623 38.000 0.068 0.000 1.082 29 I HN 0.204 nan 8.210 nan 0.000 0.432 30 R N 0.515 120.980 120.500 -0.059 0.000 2.115 30 R HA -0.070 4.270 4.340 -0.001 0.000 0.230 30 R C 1.960 178.233 176.300 -0.044 0.000 1.111 30 R CA 1.272 57.347 56.100 -0.041 0.000 0.976 30 R CB -0.419 29.845 30.300 -0.061 0.000 0.870 30 R HN 0.381 nan 8.270 nan 0.000 0.445 31 G N 0.005 108.752 108.800 -0.088 0.000 3.327 31 G HA2 0.197 4.156 3.960 -0.001 0.000 0.240 31 G HA3 0.197 4.156 3.960 -0.001 0.000 0.240 31 G C 0.063 174.909 174.900 -0.090 0.000 1.222 31 G CA -0.172 44.879 45.100 -0.082 0.000 0.871 31 G HN 0.062 nan 8.290 nan 0.000 0.525 32 I N -0.283 120.233 120.570 -0.090 0.000 2.498 32 I HA 0.447 4.617 4.170 -0.001 0.000 0.290 32 I C 0.238 176.234 176.117 -0.201 0.000 1.032 32 I CA -1.002 60.178 61.300 -0.200 0.000 1.073 32 I CB 2.447 40.214 38.000 -0.388 0.000 1.251 32 I HN -0.154 nan 8.210 nan 0.000 0.426 33 R N 2.719 123.072 120.500 -0.245 0.000 2.509 33 R HA 0.242 4.582 4.340 -0.001 0.000 0.297 33 R C -0.618 175.339 176.300 -0.573 0.000 0.951 33 R CA -0.146 55.783 56.100 -0.286 0.000 1.103 33 R CB 0.066 30.200 30.300 -0.277 0.000 1.283 33 R HN 0.575 nan 8.270 nan 0.000 0.534 34 H N -0.670 118.109 119.070 -0.485 0.000 2.727 34 H HA 0.423 4.979 4.556 -0.001 0.000 0.330 34 H C -1.090 173.899 175.328 -0.565 0.000 0.986 34 H CA -0.297 55.538 56.048 -0.355 0.000 1.251 34 H CB 0.793 30.514 29.762 -0.070 0.000 1.493 34 H HN -0.190 nan 8.280 nan 0.000 0.515 35 F N 2.675 122.550 119.950 -0.124 0.000 2.520 35 F HA 0.389 4.915 4.527 -0.001 0.000 0.322 35 F C -0.252 175.627 175.800 0.130 0.000 1.103 35 F CA -0.957 57.040 58.000 -0.004 0.000 0.926 35 F CB 1.516 40.468 39.000 -0.081 0.000 1.154 35 F HN 0.354 nan 8.300 nan 0.000 0.453 36 I N 4.991 125.763 120.570 0.337 0.000 2.306 36 I HA 0.343 4.513 4.170 -0.001 0.000 0.288 36 I C -0.349 175.916 176.117 0.246 0.000 1.036 36 I CA -0.503 60.956 61.300 0.264 0.000 1.221 36 I CB 0.862 38.988 38.000 0.210 0.000 1.385 36 I HN 0.376 nan 8.210 nan 0.000 0.472 37 V N 3.177 123.227 119.914 0.227 0.000 2.864 37 V HA 0.540 4.660 4.120 -0.001 0.000 0.314 37 V C 0.806 176.952 176.094 0.087 0.000 1.073 37 V CA -0.651 61.745 62.300 0.160 0.000 0.956 37 V CB 2.534 34.461 31.823 0.173 0.000 1.023 37 V HN 0.745 nan 8.190 nan 0.000 0.435 38 E N 1.154 121.383 120.200 0.048 0.000 2.076 38 E HA -0.033 4.317 4.350 -0.001 0.000 0.190 38 E C -0.019 176.584 176.600 0.006 0.000 0.979 38 E CA 1.233 57.653 56.400 0.033 0.000 0.807 38 E CB 0.348 30.059 29.700 0.018 0.000 0.761 38 E HN 0.955 nan 8.360 nan 0.000 0.454 39 D N -0.531 119.852 120.400 -0.027 0.000 2.473 39 D HA 0.036 4.676 4.640 -0.001 0.000 0.253 39 D C 0.335 176.556 176.300 -0.132 0.000 1.233 39 D CA -0.265 53.698 54.000 -0.061 0.000 0.908 39 D CB 1.829 42.598 40.800 -0.052 0.000 1.170 39 D HN -0.057 nan 8.370 nan 0.000 0.558 40 V N 5.138 124.938 119.914 -0.190 0.000 2.469 40 V HA -0.213 3.906 4.120 -0.001 0.000 0.251 40 V C 2.074 177.918 176.094 -0.416 0.000 1.064 40 V CA 1.895 63.946 62.300 -0.415 0.000 1.066 40 V CB -0.285 31.286 31.823 -0.420 0.000 0.667 40 V HN 0.568 nan 8.190 nan 0.000 0.461 41 R N 0.560 120.918 120.500 -0.236 0.000 2.070 41 R HA -0.142 4.198 4.340 -0.001 0.000 0.232 41 R C 2.594 178.806 176.300 -0.147 0.000 1.138 41 R CA 1.991 57.985 56.100 -0.177 0.000 0.936 41 R CB -0.729 29.507 30.300 -0.107 0.000 0.839 41 R HN 0.738 nan 8.270 nan 0.000 0.429 42 S N 0.702 116.338 115.700 -0.107 0.000 2.399 42 S HA -0.086 4.384 4.470 -0.001 0.000 0.231 42 S C 2.217 176.799 174.600 -0.029 0.000 1.022 42 S CA 0.969 59.136 58.200 -0.055 0.000 0.983 42 S CB -0.221 62.953 63.200 -0.044 0.000 0.803 42 S HN 0.395 nan 8.310 nan 0.000 0.480 43 A N 2.285 125.051 122.820 -0.090 0.000 1.930 43 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 43 A C 2.299 179.890 177.584 0.013 0.000 1.175 43 A CA 1.332 53.356 52.037 -0.021 0.000 0.627 43 A CB -0.704 18.268 19.000 -0.047 0.000 0.815 43 A HN 0.541 nan 8.150 nan 0.000 0.443 44 R N 0.333 120.739 120.500 -0.157 0.000 2.083 44 R HA -0.201 4.139 4.340 -0.001 0.000 0.237 44 R C 2.415 178.696 176.300 -0.031 0.000 1.137 44 R CA 1.910 57.944 56.100 -0.110 0.000 0.951 44 R CB -0.264 29.900 30.300 -0.226 0.000 0.851 44 R HN 0.697 nan 8.270 nan 0.000 0.434 45 R N -1.073 119.414 120.500 -0.023 0.000 2.153 45 R HA -0.083 4.256 4.340 -0.001 0.000 0.218 45 R C 2.073 178.382 176.300 0.015 0.000 1.072 45 R CA 1.130 57.224 56.100 -0.010 0.000 0.990 45 R CB -0.737 29.559 30.300 -0.007 0.000 0.889 45 R HN 0.206 nan 8.270 nan 0.000 0.452 46 F N 2.233 122.140 119.950 -0.073 0.000 2.060 46 F HA 0.010 4.536 4.527 -0.001 0.000 0.295 46 F C 1.839 177.596 175.800 -0.072 0.000 1.120 46 F CA 1.290 59.253 58.000 -0.062 0.000 1.205 46 F CB -0.218 38.747 39.000 -0.059 0.000 0.986 46 F HN -0.112 nan 8.300 nan 0.000 0.470 47 L N 0.257 121.419 121.223 -0.100 0.000 2.127 47 L HA -0.227 4.113 4.340 -0.001 0.000 0.211 47 L C 2.409 179.148 176.870 -0.218 0.000 1.089 47 L CA 1.093 55.801 54.840 -0.220 0.000 0.757 47 L CB -0.744 41.215 42.059 -0.167 0.000 0.899 47 L HN 0.056 nan 8.230 nan 0.000 0.434 48 K N 0.331 120.641 120.400 -0.150 0.000 2.283 48 K HA -0.144 4.176 4.320 -0.001 0.000 0.202 48 K C 2.005 178.513 176.600 -0.153 0.000 1.048 48 K CA 1.108 57.324 56.287 -0.119 0.000 0.948 48 K CB 0.055 32.510 32.500 -0.074 0.000 0.742 48 K HN 0.276 nan 8.250 nan 0.000 0.458 49 K N 0.284 120.546 120.400 -0.230 0.000 2.323 49 K HA 0.021 4.341 4.320 -0.001 0.000 0.197 49 K C 1.779 178.209 176.600 -0.284 0.000 1.043 49 K CA 0.129 56.278 56.287 -0.229 0.000 0.997 49 K CB 0.353 32.722 32.500 -0.218 0.000 0.807 49 K HN -0.122 nan 8.250 nan 0.000 0.497 50 V N 0.531 120.197 119.914 -0.414 0.000 2.548 50 V HA -0.076 4.043 4.120 -0.001 0.000 0.249 50 V C -0.638 175.337 176.094 -0.199 0.000 1.055 50 V CA 1.658 63.748 62.300 -0.351 0.000 1.065 50 V CB 0.082 31.647 31.823 -0.430 0.000 0.681 50 V HN 0.368 nan 8.190 nan 0.000 0.462 51 D N -2.347 117.948 120.400 -0.174 0.000 2.614 51 D HA 0.296 4.935 4.640 -0.001 0.000 0.203 51 D C 0.400 176.642 176.300 -0.097 0.000 1.312 51 D CA -0.448 53.484 54.000 -0.113 0.000 0.889 51 D CB 1.203 41.947 40.800 -0.093 0.000 1.615 51 D HN -0.108 nan 8.370 nan 0.000 0.567 52 R N 1.526 121.979 120.500 -0.079 0.000 2.189 52 R HA 0.047 4.386 4.340 -0.001 0.000 0.218 52 R C 1.473 177.744 176.300 -0.050 0.000 1.074 52 R CA 0.771 56.833 56.100 -0.063 0.000 0.991 52 R CB 0.064 30.332 30.300 -0.053 0.000 0.883 52 R HN 0.391 nan 8.270 nan 0.000 0.457 53 E N 0.452 120.624 120.200 -0.047 0.000 2.204 53 E HA -0.028 4.321 4.350 -0.001 0.000 0.194 53 E C -0.149 176.430 176.600 -0.035 0.000 0.989 53 E CA 0.444 56.822 56.400 -0.037 0.000 0.824 53 E CB -0.010 29.670 29.700 -0.035 0.000 0.756 53 E HN 0.220 nan 8.360 nan 0.000 0.477 54 I N 1.744 122.289 120.570 -0.042 0.000 2.752 54 I HA -0.097 4.073 4.170 -0.001 0.000 0.289 54 I C 0.420 176.519 176.117 -0.031 0.000 1.197 54 I CA 0.239 61.517 61.300 -0.036 0.000 1.432 54 I CB 0.277 38.250 38.000 -0.044 0.000 1.359 54 I HN -0.016 nan 8.210 nan 0.000 0.571 55 D N 7.031 127.416 120.400 -0.024 0.000 2.494 55 D HA 0.043 4.683 4.640 -0.001 0.000 0.217 55 D C 0.943 177.234 176.300 -0.014 0.000 1.153 55 D CA -0.365 53.623 54.000 -0.019 0.000 0.954 55 D CB 0.546 41.334 40.800 -0.019 0.000 1.034 55 D HN 0.513 nan 8.370 nan 0.000 0.518 56 I N 2.272 122.840 120.570 -0.004 0.000 2.761 56 I HA -0.206 3.964 4.170 -0.001 0.000 0.266 56 I C 1.148 177.300 176.117 0.058 0.000 1.239 56 I CA 1.449 62.768 61.300 0.032 0.000 1.451 56 I CB -0.006 38.027 38.000 0.055 0.000 1.096 56 I HN 0.142 nan 8.210 nan 0.000 0.465 57 D N -0.774 119.640 120.400 0.023 0.000 2.349 57 D HA 0.020 4.659 4.640 -0.001 0.000 0.215 57 D C 1.790 178.085 176.300 -0.009 0.000 1.016 57 D CA 0.711 54.724 54.000 0.021 0.000 0.870 57 D CB 0.196 41.002 40.800 0.009 0.000 0.917 57 D HN 0.368 nan 8.370 nan 0.000 0.524 58 S N -0.253 115.429 115.700 -0.030 0.000 2.548 58 S HA 0.141 4.610 4.470 -0.001 0.000 0.215 58 S C 0.325 174.854 174.600 -0.119 0.000 0.976 58 S CA -0.222 57.943 58.200 -0.060 0.000 0.908 58 S CB 0.289 63.460 63.200 -0.048 0.000 0.781 58 S HN 0.214 nan 8.310 nan 0.000 0.519 59 L N 1.015 122.147 121.223 -0.151 0.000 2.334 59 L HA 0.612 4.951 4.340 -0.001 0.000 0.272 59 L C 0.034 176.666 176.870 -0.397 0.000 1.020 59 L CA -0.419 54.250 54.840 -0.285 0.000 0.812 59 L CB -0.520 41.414 42.059 -0.208 0.000 1.264 59 L HN -0.206 nan 8.230 nan 0.000 0.439 60 T N 1.594 115.838 114.554 -0.516 0.000 2.845 60 T HA 0.613 4.963 4.350 -0.001 0.000 0.288 60 T C -0.546 173.752 174.700 -0.671 0.000 0.980 60 T CA 0.143 61.935 62.100 -0.512 0.000 1.071 60 T CB 0.521 69.087 68.868 -0.503 0.000 0.941 60 T HN 0.239 nan 8.240 nan 0.000 0.487 61 F N 2.019 121.723 119.950 -0.410 0.000 2.482 61 F HA 0.476 5.003 4.527 -0.001 0.000 0.331 61 F C -0.702 174.797 175.800 -0.502 0.000 1.115 61 F CA -1.111 56.700 58.000 -0.315 0.000 0.955 61 F CB 1.425 40.337 39.000 -0.146 0.000 1.136 61 F HN 0.486 nan 8.300 nan 0.000 0.452 62 Y N 3.499 123.799 120.300 -0.000 0.000 2.447 62 Y HA 0.432 4.982 4.550 -0.001 0.000 0.325 62 Y C -2.499 173.188 175.900 -0.355 0.000 0.976 62 Y CA -3.330 54.485 58.100 -0.474 0.000 1.280 62 Y CB 0.836 38.714 38.460 -0.970 0.000 1.104 62 Y HN 0.324 nan 8.280 nan 0.000 0.486 63 P HA 0.352 nan 4.420 nan 0.000 0.278 63 P C -0.901 176.492 177.300 0.155 0.000 1.238 63 P CA -0.365 62.767 63.100 0.054 0.000 0.794 63 P CB 0.929 32.668 31.700 0.064 0.000 0.955 64 L N -0.021 121.297 121.223 0.158 0.000 2.434 64 L HA 0.700 5.040 4.340 -0.001 0.000 0.260 64 L C -0.933 176.013 176.870 0.126 0.000 0.983 64 L CA -0.945 54.018 54.840 0.205 0.000 0.820 64 L CB 2.328 44.526 42.059 0.233 0.000 1.361 64 L HN 0.058 nan 8.230 nan 0.000 0.410 65 N N 0.608 119.379 118.700 0.118 0.000 2.518 65 N HA 0.364 5.104 4.740 -0.001 0.000 0.284 65 N C 0.307 175.848 175.510 0.051 0.000 1.230 65 N CA -0.891 52.204 53.050 0.074 0.000 0.941 65 N CB 1.439 39.971 38.487 0.075 0.000 1.219 65 N HN 0.744 nan 8.380 nan 0.000 0.560 66 K N -0.259 120.139 120.400 -0.003 0.000 2.113 66 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 66 K C -0.223 176.282 176.600 -0.158 0.000 1.047 66 K CA 1.727 57.946 56.287 -0.115 0.000 0.928 66 K CB -0.087 32.305 32.500 -0.180 0.000 0.716 66 K HN 0.593 nan 8.250 nan 0.000 0.446 67 H N -0.683 118.412 119.070 0.042 0.000 2.901 67 H HA 0.074 4.630 4.556 -0.001 0.000 0.227 67 H C -1.192 174.153 175.328 0.029 0.000 1.390 67 H CA -0.562 55.506 56.048 0.033 0.000 1.120 67 H CB 1.128 30.906 29.762 0.027 0.000 2.131 67 H HN -0.005 nan 8.280 nan 0.000 0.549 68 T N 1.421 116.063 114.554 0.146 0.000 2.907 68 T HA 0.081 4.430 4.350 -0.001 0.000 0.298 68 T C 0.692 175.423 174.700 0.051 0.000 1.017 68 T CA -0.382 61.773 62.100 0.093 0.000 1.118 68 T CB 0.465 69.393 68.868 0.100 0.000 0.948 68 T HN 0.549 nan 8.240 nan 0.000 0.531 69 S N 6.290 122.000 115.700 0.016 0.000 2.715 69 S HA 0.011 4.480 4.470 -0.001 0.000 0.318 69 S C -1.254 173.315 174.600 -0.053 0.000 1.242 69 S CA -0.502 57.685 58.200 -0.021 0.000 1.044 69 S CB 0.337 63.516 63.200 -0.034 0.000 0.760 69 S HN 0.713 nan 8.310 nan 0.000 0.501 70 P HA -0.110 nan 4.420 nan 0.000 0.230 70 P C 1.041 178.277 177.300 -0.107 0.000 1.158 70 P CA 1.149 64.211 63.100 -0.064 0.000 0.769 70 P CB -0.102 31.574 31.700 -0.041 0.000 0.807 71 E N -0.133 120.002 120.200 -0.109 0.000 2.274 71 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 71 E C 0.936 177.411 176.600 -0.208 0.000 0.996 71 E CA 0.698 57.024 56.400 -0.124 0.000 0.840 71 E CB -0.551 29.097 29.700 -0.087 0.000 0.772 71 E HN 0.148 nan 8.360 nan 0.000 0.491 72 D N 1.220 121.448 120.400 -0.288 0.000 2.144 72 D HA -0.018 4.622 4.640 -0.001 0.000 0.207 72 D C 2.056 177.791 176.300 -0.942 0.000 0.970 72 D CA 0.666 54.321 54.000 -0.574 0.000 0.853 72 D CB -0.166 40.329 40.800 -0.508 0.000 1.007 72 D HN 0.198 nan 8.370 nan 0.000 0.469 73 I N 1.692 121.920 120.570 -0.569 0.000 2.264 73 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 73 I C 2.503 178.489 176.117 -0.218 0.000 1.111 73 I CA 1.239 62.351 61.300 -0.313 0.000 1.382 73 I CB -0.427 37.536 38.000 -0.062 0.000 1.060 73 I HN -0.021 nan 8.210 nan 0.000 0.418 74 S N 0.433 116.013 115.700 -0.200 0.000 2.383 74 S HA -0.077 4.393 4.470 -0.001 0.000 0.227 74 S C 2.261 176.766 174.600 -0.159 0.000 1.026 74 S CA 0.926 59.045 58.200 -0.135 0.000 0.981 74 S CB -1.341 61.795 63.200 -0.106 0.000 0.818 74 S HN 0.448 nan 8.310 nan 0.000 0.472 75 G N 0.349 109.007 108.800 -0.237 0.000 2.402 75 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.216 75 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.216 75 G C 1.213 175.996 174.900 -0.194 0.000 1.162 75 G CA 0.803 45.784 45.100 -0.198 0.000 0.777 75 G HN 0.547 nan 8.290 nan 0.000 0.539 76 Y N 0.135 120.220 120.300 -0.357 0.000 2.256 76 Y HA 0.013 4.563 4.550 -0.001 0.000 0.288 76 Y C 2.441 178.047 175.900 -0.490 0.000 1.155 76 Y CA -0.044 57.617 58.100 -0.733 0.000 1.203 76 Y CB -0.560 37.574 38.460 -0.542 0.000 0.980 76 Y HN 0.055 nan 8.280 nan 0.000 0.530 77 L N -0.467 120.694 121.223 -0.103 0.000 2.599 77 L HA 0.004 4.343 4.340 -0.001 0.000 0.230 77 L C 1.973 178.788 176.870 -0.091 0.000 1.141 77 L CA 0.691 55.484 54.840 -0.078 0.000 0.877 77 L CB -0.870 41.159 42.059 -0.050 0.000 1.009 77 L HN -0.082 nan 8.230 nan 0.000 0.447 78 K N 0.446 120.783 120.400 -0.105 0.000 2.103 78 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 78 K C -0.468 176.078 176.600 -0.091 0.000 1.048 78 K CA 1.467 57.706 56.287 -0.082 0.000 0.930 78 K CB -1.262 31.200 32.500 -0.063 0.000 0.716 78 K HN 0.193 nan 8.250 nan 0.000 0.444 79 P HA -0.140 nan 4.420 nan 0.000 0.216 79 P C 1.127 178.329 177.300 -0.164 0.000 1.153 79 P CA 0.762 63.737 63.100 -0.209 0.000 0.848 79 P CB 0.088 31.513 31.700 -0.459 0.000 0.787 80 L N -0.148 120.997 121.223 -0.130 0.000 2.083 80 L HA 0.011 4.350 4.340 -0.001 0.000 0.209 80 L C 1.399 178.229 176.870 -0.066 0.000 1.083 80 L CA 1.507 56.297 54.840 -0.085 0.000 0.752 80 L CB -1.515 40.507 42.059 -0.062 0.000 0.899 80 L HN -0.177 nan 8.230 nan 0.000 0.433 81 A N -0.938 121.843 122.820 -0.065 0.000 3.074 81 A HA 0.565 4.885 4.320 -0.001 0.000 0.251 81 A C 1.111 178.667 177.584 -0.047 0.000 1.695 81 A CA 0.371 52.378 52.037 -0.050 0.000 1.343 81 A CB -1.334 17.638 19.000 -0.047 0.000 1.078 81 A HN 0.579 nan 8.150 nan 0.000 0.644 82 G N -1.990 106.781 108.800 -0.048 0.000 4.225 82 G HA2 0.426 4.385 3.960 -0.001 0.000 0.177 82 G HA3 0.426 4.385 3.960 -0.001 0.000 0.177 82 G C 0.834 175.715 174.900 -0.033 0.000 0.949 82 G CA 0.877 45.953 45.100 -0.039 0.000 0.796 82 G HN 1.746 nan 8.290 nan 0.000 0.504 83 G N -0.495 108.284 108.800 -0.036 0.000 2.316 83 G HA2 0.294 4.253 3.960 -0.001 0.000 0.203 83 G HA3 0.294 4.253 3.960 -0.001 0.000 0.203 83 G C 0.743 175.632 174.900 -0.018 0.000 0.999 83 G CA 0.838 45.925 45.100 -0.021 0.000 0.649 83 G HN 1.666 nan 8.290 nan 0.000 0.489 84 A N 0.498 123.291 122.820 -0.044 0.000 2.313 84 A HA 0.809 5.128 4.320 -0.001 0.000 0.261 84 A C 0.864 178.440 177.584 -0.014 0.000 1.090 84 A CA 1.059 53.075 52.037 -0.035 0.000 0.807 84 A CB 0.549 19.485 19.000 -0.107 0.000 1.055 84 A HN 0.974 nan 8.150 nan 0.000 0.492 88 V N 0.388 120.428 119.914 0.211 0.000 2.680 88 V HA 0.695 4.814 4.120 -0.001 0.000 0.309 88 V C -0.779 175.413 176.094 0.164 0.000 1.052 88 V CA -0.746 61.665 62.300 0.185 0.000 0.908 88 V CB 1.723 33.622 31.823 0.126 0.000 1.001 88 V HN 0.643 nan 8.190 nan 0.000 0.431 89 I N 3.182 123.828 120.570 0.126 0.000 2.493 89 I HA 0.559 4.728 4.170 -0.001 0.000 0.279 89 I C 0.114 176.214 176.117 -0.028 0.000 1.045 89 I CA 0.536 61.840 61.300 0.007 0.000 1.106 89 I CB 1.630 39.616 38.000 -0.023 0.000 1.216 89 I HN 0.568 nan 8.210 nan 0.000 0.459 90 S N 3.240 118.913 115.700 -0.046 0.000 2.709 90 S HA 0.775 5.245 4.470 -0.001 0.000 0.302 90 S C -0.611 173.953 174.600 -0.060 0.000 1.127 90 S CA -0.795 57.385 58.200 -0.033 0.000 0.905 90 S CB 1.934 65.138 63.200 0.005 0.000 1.151 90 S HN 0.636 nan 8.310 nan 0.000 0.510 100 P HA 0.180 nan 4.420 nan 0.000 0.228 100 P C 1.646 178.986 177.300 0.068 0.000 1.166 100 P CA 1.118 64.246 63.100 0.047 0.000 0.812 100 P CB 0.137 31.868 31.700 0.052 0.000 0.857 101 G N 1.126 109.963 108.800 0.061 0.000 2.422 101 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.218 101 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.218 101 G C 1.803 176.740 174.900 0.061 0.000 1.146 101 G CA 1.087 46.227 45.100 0.067 0.000 0.769 101 G HN 0.355 nan 8.290 nan 0.000 0.547 102 A N 1.427 124.279 122.820 0.054 0.000 1.884 102 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 102 A C 2.099 179.716 177.584 0.055 0.000 1.197 102 A CA 2.247 54.314 52.037 0.051 0.000 0.637 102 A CB -0.636 18.396 19.000 0.053 0.000 0.827 102 A HN 0.332 nan 8.150 nan 0.000 0.450 103 D N -0.500 119.940 120.400 0.067 0.000 2.144 103 D HA -0.087 4.552 4.640 -0.001 0.000 0.199 103 D C 2.093 178.428 176.300 0.059 0.000 0.984 103 D CA 1.496 55.539 54.000 0.071 0.000 0.834 103 D CB -0.301 40.559 40.800 0.100 0.000 0.955 103 D HN 0.273 nan 8.370 nan 0.000 0.465 104 V N 0.980 120.935 119.914 0.069 0.000 2.358 104 V HA -0.181 3.939 4.120 -0.001 0.000 0.246 104 V C 2.700 178.822 176.094 0.046 0.000 1.047 104 V CA 0.921 63.263 62.300 0.069 0.000 1.035 104 V CB -0.417 31.466 31.823 0.100 0.000 0.658 104 V HN 0.043 nan 8.190 nan 0.000 0.452 105 V N 0.434 120.374 119.914 0.043 0.000 2.515 105 V HA -0.207 3.912 4.120 -0.001 0.000 0.250 105 V C 2.656 178.760 176.094 0.017 0.000 1.058 105 V CA 1.832 64.147 62.300 0.026 0.000 1.064 105 V CB -1.038 30.801 31.823 0.026 0.000 0.675 105 V HN 0.551 nan 8.190 nan 0.000 0.461 106 A N 0.025 122.859 122.820 0.023 0.000 1.968 106 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 106 A C 2.096 179.685 177.584 0.007 0.000 1.169 106 A CA 1.305 53.352 52.037 0.016 0.000 0.638 106 A CB -0.343 18.672 19.000 0.025 0.000 0.812 106 A HN 0.405 nan 8.150 nan 0.000 0.446 107 I N -0.082 120.493 120.570 0.008 0.000 2.353 107 I HA -0.158 4.012 4.170 -0.001 0.000 0.248 107 I C 2.844 178.955 176.117 -0.011 0.000 1.119 107 I CA 1.301 62.598 61.300 -0.004 0.000 1.417 107 I CB -1.622 36.373 38.000 -0.008 0.000 1.078 107 I HN 0.345 nan 8.210 nan 0.000 0.421 108 A N 0.351 123.167 122.820 -0.007 0.000 1.873 108 A HA -0.181 4.139 4.320 -0.001 0.000 0.215 108 A C 2.225 179.798 177.584 -0.018 0.000 1.186 108 A CA 1.086 53.114 52.037 -0.015 0.000 0.616 108 A CB -0.487 18.505 19.000 -0.013 0.000 0.823 108 A HN 0.364 nan 8.150 nan 0.000 0.442 109 Q N -0.660 119.132 119.800 -0.013 0.000 2.135 109 Q HA -0.199 4.141 4.340 -0.001 0.000 0.204 109 Q C 2.192 178.184 176.000 -0.014 0.000 0.981 109 Q CA 1.760 57.555 55.803 -0.014 0.000 0.856 109 Q CB -0.330 28.402 28.738 -0.009 0.000 0.902 109 Q HN 0.741 nan 8.270 nan 0.000 0.425 110 R N 0.677 121.170 120.500 -0.013 0.000 2.152 110 R HA -0.115 4.225 4.340 -0.001 0.000 0.232 110 R C 1.297 177.587 176.300 -0.018 0.000 1.117 110 R CA 1.155 57.247 56.100 -0.014 0.000 0.981 110 R CB 0.187 30.479 30.300 -0.013 0.000 0.870 110 R HN 0.251 nan 8.270 nan 0.000 0.451 111 Q N -0.140 119.647 119.800 -0.021 0.000 2.204 111 Q HA 0.098 4.437 4.340 -0.001 0.000 0.209 111 Q C -0.592 175.393 176.000 -0.024 0.000 0.861 111 Q CA -0.135 55.654 55.803 -0.024 0.000 0.971 111 Q CB 0.983 29.704 28.738 -0.028 0.000 1.095 111 Q HN 0.054 nan 8.270 nan 0.000 0.486 112 K N 0.197 120.584 120.400 -0.022 0.000 3.035 112 K HA -0.194 4.126 4.320 -0.001 0.000 0.262 112 K C -0.762 175.821 176.600 -0.028 0.000 1.024 112 K CA 0.554 56.828 56.287 -0.023 0.000 0.748 112 K CB -1.804 30.684 32.500 -0.020 0.000 1.247 112 K HN 0.287 nan 8.250 nan 0.000 0.482 113 L N 0.223 121.427 121.223 -0.032 0.000 2.375 113 L HA 0.257 4.597 4.340 -0.001 0.000 0.271 113 L C 0.777 177.618 176.870 -0.048 0.000 1.107 113 L CA -0.983 53.834 54.840 -0.040 0.000 0.806 113 L CB 0.887 42.922 42.059 -0.040 0.000 1.146 113 L HN -0.017 nan 8.230 nan 0.000 0.447 114 K N 1.946 122.310 120.400 -0.061 0.000 2.379 114 K HA 0.291 4.611 4.320 -0.001 0.000 0.284 114 K C -1.119 175.413 176.600 -0.114 0.000 1.044 114 K CA -0.047 56.192 56.287 -0.080 0.000 0.974 114 K CB 0.672 33.120 32.500 -0.086 0.000 0.962 114 K HN 0.309 nan 8.250 nan 0.000 0.474 115 V N 7.066 126.917 119.914 -0.105 0.000 2.444 115 V HA 0.435 4.555 4.120 -0.001 0.000 0.294 115 V C -0.466 175.547 176.094 -0.134 0.000 1.022 115 V CA -0.856 61.373 62.300 -0.119 0.000 0.850 115 V CB 1.218 33.004 31.823 -0.061 0.000 0.992 115 V HN 0.823 nan 8.190 nan 0.000 0.426 116 I N 7.365 127.805 120.570 -0.216 0.000 2.418 116 I HA 0.691 4.861 4.170 -0.001 0.000 0.287 116 I C -2.639 173.451 176.117 -0.045 0.000 1.008 116 I CA -2.262 58.945 61.300 -0.155 0.000 1.104 116 I CB 2.920 40.770 38.000 -0.249 0.000 1.264 116 I HN 0.450 nan 8.210 nan 0.000 0.438 117 P HA 0.359 nan 4.420 nan 0.000 0.294 117 P C -1.225 176.153 177.300 0.130 0.000 1.294 117 P CA -0.418 62.727 63.100 0.076 0.000 0.827 117 P CB 1.894 33.623 31.700 0.047 0.000 0.992 118 L N 2.415 123.737 121.223 0.164 0.000 2.358 118 L HA 0.456 4.796 4.340 -0.001 0.000 0.268 118 L C 0.510 177.458 176.870 0.129 0.000 1.032 118 L CA -1.478 53.474 54.840 0.187 0.000 0.805 118 L CB 1.384 43.574 42.059 0.218 0.000 1.253 118 L HN 0.104 nan 8.230 nan 0.000 0.452 119 V N 0.730 120.720 119.914 0.128 0.000 2.555 119 V HA 0.572 4.692 4.120 -0.001 0.000 0.286 119 V C 0.602 176.743 176.094 0.078 0.000 1.044 119 V CA 0.089 62.441 62.300 0.086 0.000 1.026 119 V CB 0.867 32.735 31.823 0.074 0.000 0.981 119 V HN 0.921 nan 8.190 nan 0.000 0.480 120 G N 5.043 113.874 108.800 0.052 0.000 2.708 120 G HA2 0.700 4.659 3.960 -0.001 0.000 0.289 120 G HA3 0.700 4.659 3.960 -0.001 0.000 0.289 120 G C -3.134 171.776 174.900 0.016 0.000 1.416 120 G CA -1.083 44.042 45.100 0.042 0.000 0.829 120 G HN 0.541 nan 8.290 nan 0.000 0.480 121 P HA 0.305 nan 4.420 nan 0.000 0.271 121 P C -0.573 176.706 177.300 -0.035 0.000 1.216 121 P CA 0.064 63.156 63.100 -0.014 0.000 0.771 121 P CB 1.650 33.344 31.700 -0.010 0.000 0.864 122 S N 1.532 117.199 115.700 -0.055 0.000 2.640 122 S HA 0.250 4.720 4.470 -0.001 0.000 0.320 122 S C 1.376 175.905 174.600 -0.117 0.000 1.097 122 S CA -0.215 57.933 58.200 -0.086 0.000 1.092 122 S CB 0.418 63.568 63.200 -0.084 0.000 0.988 122 S HN 0.438 nan 8.310 nan 0.000 0.470 123 S N 5.925 121.548 115.700 -0.129 0.000 2.402 123 S HA -0.128 4.341 4.470 -0.001 0.000 0.233 123 S C 1.762 176.248 174.600 -0.190 0.000 1.030 123 S CA 0.801 58.916 58.200 -0.141 0.000 1.003 123 S CB -0.487 62.636 63.200 -0.128 0.000 0.813 123 S HN 0.703 nan 8.310 nan 0.000 0.477 124 I N 2.844 123.263 120.570 -0.251 0.000 2.133 124 I HA -0.071 4.098 4.170 -0.001 0.000 0.238 124 I C 2.525 178.471 176.117 -0.285 0.000 1.074 124 I CA 1.108 62.227 61.300 -0.303 0.000 1.342 124 I CB -1.392 36.364 38.000 -0.407 0.000 1.053 124 I HN 0.480 nan 8.210 nan 0.000 0.404 125 I N -1.123 119.307 120.570 -0.232 0.000 2.546 125 I HA -0.133 4.037 4.170 -0.001 0.000 0.255 125 I C 2.201 178.192 176.117 -0.209 0.000 1.163 125 I CA 1.419 62.572 61.300 -0.246 0.000 1.457 125 I CB -1.071 36.853 38.000 -0.127 0.000 1.092 125 I HN 0.032 nan 8.210 nan 0.000 0.434 126 L N 1.028 122.151 121.223 -0.167 0.000 2.141 126 L HA -0.131 4.209 4.340 -0.001 0.000 0.209 126 L C 2.746 179.513 176.870 -0.171 0.000 1.094 126 L CA 1.587 56.341 54.840 -0.144 0.000 0.763 126 L CB -0.595 41.395 42.059 -0.115 0.000 0.908 126 L HN 0.561 nan 8.230 nan 0.000 0.437 127 S N -1.594 113.988 115.700 -0.197 0.000 2.406 127 S HA 0.022 4.492 4.470 -0.001 0.000 0.224 127 S C 1.109 175.566 174.600 -0.239 0.000 1.030 127 S CA -0.172 57.904 58.200 -0.207 0.000 0.958 127 S CB -0.528 62.558 63.200 -0.190 0.000 0.811 127 S HN 0.040 nan 8.310 nan 0.000 0.489 131 S N -0.379 115.107 115.700 -0.357 0.000 2.461 131 S HA 0.366 4.836 4.470 -0.001 0.000 0.228 131 S C 1.742 175.946 174.600 -0.660 0.000 1.005 131 S CA 1.503 59.340 58.200 -0.606 0.000 0.942 131 S CB -0.103 62.576 63.200 -0.869 0.000 0.776 131 S HN 2.333 nan 8.310 nan 0.000 0.514 132 G N 0.336 108.921 108.800 -0.357 0.000 2.143 132 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.249 132 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.249 132 G C -0.074 174.851 174.900 0.042 0.000 0.981 132 G CA 0.312 45.317 45.100 -0.158 0.000 0.665 132 G HN 0.424 nan 8.290 nan 0.000 0.528 133 F N 0.210 120.117 119.950 -0.071 0.000 2.272 133 F HA 0.614 5.141 4.527 -0.000 0.000 0.316 133 F C 0.858 176.500 175.800 -0.264 0.000 1.068 133 F CA -2.046 55.857 58.000 -0.160 0.000 1.114 133 F CB -0.030 38.816 39.000 -0.256 0.000 1.611 133 F HN 0.020 nan 8.300 nan 0.000 0.519 134 N N 0.042 118.546 118.700 -0.328 0.000 2.401 134 N HA 0.212 4.951 4.740 -0.001 0.000 0.255 134 N C 0.639 176.109 175.510 -0.067 0.000 1.110 134 N CA 0.173 53.088 53.050 -0.226 0.000 0.949 134 N CB 1.069 39.339 38.487 -0.362 0.000 1.110 134 N HN 0.657 nan 8.380 nan 0.000 0.490 135 G N 2.314 111.121 108.800 0.013 0.000 2.777 135 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.211 135 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.211 135 G C 0.879 175.946 174.900 0.278 0.000 1.149 135 G CA -0.017 45.148 45.100 0.108 0.000 0.785 135 G HN 0.678 nan 8.290 nan 0.000 0.536 136 Q N -0.007 119.878 119.800 0.140 0.000 2.472 136 Q HA 0.147 4.486 4.340 -0.001 0.000 0.208 136 Q C 0.087 176.127 176.000 0.067 0.000 0.958 136 Q CA 0.359 56.219 55.803 0.095 0.000 0.932 136 Q CB 0.094 28.865 28.738 0.054 0.000 1.007 136 Q HN 0.275 nan 8.270 nan 0.000 0.508 137 S N -0.307 115.461 115.700 0.114 0.000 2.599 137 S HA 0.506 4.976 4.470 -0.001 0.000 0.269 137 S C -1.507 173.170 174.600 0.129 0.000 1.135 137 S CA -0.886 57.330 58.200 0.026 0.000 1.027 137 S CB 0.241 63.455 63.200 0.024 0.000 1.129 137 S HN 0.336 nan 8.310 nan 0.000 0.458 138 F N 1.810 121.752 119.950 -0.013 0.000 2.678 138 F HA 0.914 5.441 4.527 -0.001 0.000 0.308 138 F C -0.971 174.849 175.800 0.033 0.000 1.118 138 F CA -0.932 57.072 58.000 0.007 0.000 0.959 138 F CB 0.918 39.917 39.000 -0.002 0.000 1.305 138 F HN 0.615 nan 8.300 nan 0.000 0.443 139 A N 2.462 125.440 122.820 0.263 0.000 2.343 139 A HA 0.725 5.045 4.320 -0.001 0.000 0.308 139 A C -2.156 175.529 177.584 0.169 0.000 1.092 139 A CA -0.535 51.559 52.037 0.095 0.000 0.751 139 A CB 0.895 19.896 19.000 0.003 0.000 1.203 139 A HN 0.891 nan 8.150 nan 0.000 0.452 140 F N 3.255 123.179 119.950 -0.043 0.000 2.415 140 F HA 0.468 4.995 4.527 -0.000 0.000 0.348 140 F C 0.608 176.302 175.800 -0.176 0.000 1.119 140 F CA -0.478 57.531 58.000 0.014 0.000 1.069 140 F CB 0.951 39.993 39.000 0.070 0.000 1.124 140 F HN 0.704 nan 8.300 nan 0.000 0.472 141 H N 4.774 123.550 119.070 -0.489 0.000 2.542 141 H HA 0.255 4.811 4.556 -0.001 0.000 0.283 141 H C 1.432 176.408 175.328 -0.587 0.000 1.059 141 H CA 0.405 56.223 56.048 -0.384 0.000 1.162 141 H CB 0.162 29.822 29.762 -0.171 0.000 1.539 141 H HN 0.939 nan 8.280 nan 0.000 0.543 142 G N 1.327 109.356 108.800 -1.286 0.000 2.596 142 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.295 142 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.295 142 G C -0.474 174.113 174.900 -0.522 0.000 1.240 142 G CA 0.124 44.708 45.100 -0.860 0.000 0.985 142 G HN 0.356 nan 8.290 nan 0.000 0.555 143 Y N 0.485 120.755 120.300 -0.050 0.000 2.301 143 Y HA 0.619 5.169 4.550 -0.001 0.000 0.325 143 Y C 1.326 177.191 175.900 -0.058 0.000 1.203 143 Y CA -0.635 57.465 58.100 -0.000 0.000 1.255 143 Y CB 0.741 39.214 38.460 0.021 0.000 1.232 143 Y HN 0.510 nan 8.280 nan 0.000 0.501 144 L N 3.803 125.048 121.223 0.037 0.000 2.439 144 L HA 0.412 4.752 4.340 -0.001 0.000 0.259 144 L C -2.043 174.796 176.870 -0.050 0.000 1.129 144 L CA -2.161 52.608 54.840 -0.119 0.000 0.803 144 L CB 0.238 42.099 42.059 -0.332 0.000 1.161 144 L HN 0.400 nan 8.230 nan 0.000 0.462 145 P HA -0.059 nan 4.420 nan 0.000 0.264 145 P C 0.284 177.558 177.300 -0.043 0.000 1.173 145 P CA 0.161 63.230 63.100 -0.051 0.000 0.761 145 P CB 0.496 32.156 31.700 -0.067 0.000 0.794 146 I N 1.354 121.907 120.570 -0.028 0.000 2.094 146 I HA -0.151 4.019 4.170 -0.001 0.000 0.234 146 I C 1.142 177.241 176.117 -0.030 0.000 1.063 146 I CA 1.239 62.522 61.300 -0.027 0.000 1.328 146 I CB -1.231 36.755 38.000 -0.023 0.000 1.058 146 I HN 0.443 nan 8.210 nan 0.000 0.400 147 E N 3.553 123.737 120.200 -0.027 0.000 2.529 147 E HA 0.003 4.353 4.350 -0.001 0.000 0.259 147 E C -2.389 174.192 176.600 -0.032 0.000 0.966 147 E CA -1.317 55.067 56.400 -0.026 0.000 0.937 147 E CB -0.164 29.523 29.700 -0.022 0.000 0.923 147 E HN 0.109 nan 8.360 nan 0.000 0.468 148 P HA 0.126 nan 4.420 nan 0.000 0.266 148 P C 0.521 177.802 177.300 -0.032 0.000 1.215 148 P CA 1.079 64.160 63.100 -0.031 0.000 0.763 148 P CB 1.011 32.698 31.700 -0.022 0.000 0.806 149 G N 3.089 111.864 108.800 -0.041 0.000 2.981 149 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.199 149 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.199 149 G C 1.221 176.092 174.900 -0.049 0.000 1.586 149 G CA -0.145 44.931 45.100 -0.039 0.000 1.162 149 G HN 0.459 nan 8.290 nan 0.000 0.538 150 E N 0.472 120.643 120.200 -0.048 0.000 2.085 150 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 150 E C 2.416 178.967 176.600 -0.081 0.000 0.994 150 E CA 1.418 57.785 56.400 -0.055 0.000 0.801 150 E CB -0.038 29.634 29.700 -0.047 0.000 0.743 150 E HN 0.460 nan 8.360 nan 0.000 0.453 151 R N 0.502 120.950 120.500 -0.087 0.000 2.092 151 R HA -0.089 4.251 4.340 -0.001 0.000 0.231 151 R C 2.145 178.366 176.300 -0.131 0.000 1.119 151 R CA 1.273 57.298 56.100 -0.125 0.000 0.970 151 R CB -0.155 30.078 30.300 -0.111 0.000 0.864 151 R HN 0.103 nan 8.270 nan 0.000 0.440 152 A N 1.182 123.948 122.820 -0.091 0.000 1.877 152 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 152 A C 1.921 179.457 177.584 -0.079 0.000 1.186 152 A CA 1.601 53.592 52.037 -0.077 0.000 0.620 152 A CB -0.363 18.606 19.000 -0.051 0.000 0.822 152 A HN 0.341 nan 8.150 nan 0.000 0.443 153 K N -0.718 119.639 120.400 -0.072 0.000 2.283 153 K HA -0.107 4.212 4.320 -0.001 0.000 0.202 153 K C 2.029 178.574 176.600 -0.092 0.000 1.048 153 K CA 1.286 57.533 56.287 -0.067 0.000 0.948 153 K CB -0.040 32.429 32.500 -0.052 0.000 0.742 153 K HN 0.310 nan 8.250 nan 0.000 0.458 154 K N 1.563 121.885 120.400 -0.130 0.000 2.025 154 K HA -0.047 4.273 4.320 -0.001 0.000 0.207 154 K C 1.846 178.318 176.600 -0.213 0.000 1.049 154 K CA 1.035 57.210 56.287 -0.186 0.000 0.933 154 K CB -0.223 32.134 32.500 -0.240 0.000 0.714 154 K HN 0.002 nan 8.250 nan 0.000 0.438 155 L N 0.437 121.534 121.223 -0.210 0.000 2.012 155 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 155 L C 2.420 179.242 176.870 -0.081 0.000 1.073 155 L CA 1.644 56.379 54.840 -0.174 0.000 0.748 155 L CB -0.489 41.488 42.059 -0.137 0.000 0.891 155 L HN 0.175 nan 8.230 nan 0.000 0.431 156 K N -0.283 120.082 120.400 -0.059 0.000 2.032 156 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 156 K C 1.972 178.562 176.600 -0.016 0.000 1.048 156 K CA 2.018 58.292 56.287 -0.022 0.000 0.927 156 K CB -0.402 32.083 32.500 -0.024 0.000 0.712 156 K HN 0.158 nan 8.250 nan 0.000 0.441 157 T N 1.162 115.689 114.554 -0.044 0.000 2.622 157 T HA -0.140 4.209 4.350 -0.001 0.000 0.266 157 T C 1.569 176.253 174.700 -0.027 0.000 1.047 157 T CA 1.489 63.567 62.100 -0.036 0.000 1.159 157 T CB -0.338 68.493 68.868 -0.062 0.000 0.863 157 T HN 0.035 nan 8.240 nan 0.000 0.422 158 L N 1.197 122.373 121.223 -0.078 0.000 2.021 158 L HA -0.132 4.208 4.340 -0.001 0.000 0.215 158 L C 2.512 179.401 176.870 0.031 0.000 1.074 158 L CA 1.788 56.595 54.840 -0.055 0.000 0.760 158 L CB -0.828 41.149 42.059 -0.137 0.000 0.889 158 L HN 0.390 nan 8.230 nan 0.000 0.433 159 E N -1.217 119.010 120.200 0.045 0.000 2.150 159 E HA -0.252 4.098 4.350 -0.001 0.000 0.193 159 E C 2.126 178.824 176.600 0.163 0.000 0.985 159 E CA 0.940 57.404 56.400 0.107 0.000 0.814 159 E CB 0.018 29.798 29.700 0.134 0.000 0.752 159 E HN 0.577 nan 8.360 nan 0.000 0.466 160 Q N -0.055 119.810 119.800 0.108 0.000 2.124 160 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 160 Q C 2.217 178.285 176.000 0.113 0.000 0.977 160 Q CA 1.433 57.302 55.803 0.109 0.000 0.850 160 Q CB 0.036 28.805 28.738 0.052 0.000 0.901 160 Q HN 0.197 nan 8.270 nan 0.000 0.429 161 R N -0.524 120.026 120.500 0.083 0.000 2.115 161 R HA -0.075 4.265 4.340 -0.001 0.000 0.230 161 R C 2.268 178.615 176.300 0.079 0.000 1.111 161 R CA 0.863 57.012 56.100 0.082 0.000 0.976 161 R CB -0.199 30.152 30.300 0.085 0.000 0.870 161 R HN 0.101 nan 8.270 nan 0.000 0.445 162 V N 0.313 120.254 119.914 0.044 0.000 2.233 162 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 162 V C 1.829 177.818 176.094 -0.175 0.000 1.050 162 V CA 1.862 64.117 62.300 -0.075 0.000 1.010 162 V CB -0.490 31.162 31.823 -0.286 0.000 0.637 162 V HN 0.248 nan 8.190 nan 0.000 0.444 163 Y N 0.188 120.462 120.300 -0.043 0.000 2.242 163 Y HA -0.045 4.505 4.550 -0.001 0.000 0.291 163 Y C 2.407 178.297 175.900 -0.016 0.000 1.137 163 Y CA 1.253 59.318 58.100 -0.058 0.000 1.181 163 Y CB -0.794 37.632 38.460 -0.058 0.000 0.989 163 Y HN 0.209 nan 8.280 nan 0.000 0.527 164 A N 0.168 123.081 122.820 0.156 0.000 1.854 164 A HA -0.120 4.200 4.320 -0.001 0.000 0.214 164 A C 1.722 179.351 177.584 0.076 0.000 1.192 164 A CA 1.607 53.703 52.037 0.098 0.000 0.611 164 A CB -0.405 18.642 19.000 0.079 0.000 0.832 164 A HN 0.455 nan 8.150 nan 0.000 0.442 165 E N -0.112 120.134 120.200 0.076 0.000 2.476 165 E HA 0.219 4.569 4.350 -0.001 0.000 0.196 165 E C -0.207 176.448 176.600 0.092 0.000 1.029 165 E CA 0.140 56.584 56.400 0.072 0.000 0.896 165 E CB 0.270 30.010 29.700 0.067 0.000 1.012 165 E HN 0.341 nan 8.360 nan 0.000 0.475 166 S N 1.368 117.131 115.700 0.106 0.000 3.549 166 S HA -0.251 4.219 4.470 -0.001 0.000 0.366 166 S C -0.098 174.659 174.600 0.261 0.000 1.012 166 S CA 0.877 59.192 58.200 0.190 0.000 1.141 166 S CB -1.079 62.214 63.200 0.153 0.000 0.910 166 S HN 0.486 nan 8.310 nan 0.000 0.471 167 Q N 0.642 120.584 119.800 0.236 0.000 2.331 167 Q HA 0.397 4.736 4.340 -0.001 0.000 0.267 167 Q C -0.391 175.709 176.000 0.168 0.000 1.006 167 Q CA -0.530 55.366 55.803 0.154 0.000 0.818 167 Q CB 1.229 30.034 28.738 0.111 0.000 1.276 167 Q HN 0.323 nan 8.270 nan 0.000 0.450 168 T N 3.757 118.314 114.554 0.006 0.000 2.930 168 T HA 0.114 4.463 4.350 -0.001 0.000 0.306 168 T C -0.522 174.298 174.700 0.199 0.000 1.045 168 T CA -0.198 61.900 62.100 -0.003 0.000 1.134 168 T CB 0.606 69.418 68.868 -0.092 0.000 0.961 168 T HN 0.418 nan 8.240 nan 0.000 0.545 169 Q N 2.797 122.733 119.800 0.226 0.000 2.341 169 Q HA 0.511 4.850 4.340 -0.001 0.000 0.268 169 Q C -1.031 175.200 176.000 0.385 0.000 1.013 169 Q CA -0.607 55.402 55.803 0.345 0.000 0.798 169 Q CB 1.552 30.473 28.738 0.304 0.000 1.253 169 Q HN 0.421 nan 8.270 nan 0.000 0.457 170 L N 3.354 124.848 121.223 0.450 0.000 2.333 170 L HA 0.756 5.095 4.340 -0.001 0.000 0.269 170 L C -0.223 176.909 176.870 0.437 0.000 1.010 170 L CA -0.778 54.268 54.840 0.343 0.000 0.818 170 L CB 0.921 43.208 42.059 0.380 0.000 1.306 170 L HN 0.516 nan 8.230 nan 0.000 0.430 171 F N -0.671 119.397 119.950 0.195 0.000 2.858 171 F HA 0.843 5.369 4.527 -0.000 0.000 0.319 171 F C -0.958 174.924 175.800 0.137 0.000 1.166 171 F CA -1.511 56.462 58.000 -0.046 0.000 0.899 171 F CB 0.738 39.697 39.000 -0.068 0.000 1.332 171 F HN 0.409 nan 8.300 nan 0.000 0.461 172 I N -1.078 119.610 120.570 0.196 0.000 3.436 172 I HA 0.977 5.146 4.170 -0.001 0.000 0.300 172 I C -1.329 174.999 176.117 0.352 0.000 1.131 172 I CA -1.183 60.245 61.300 0.215 0.000 1.001 172 I CB 2.110 40.107 38.000 -0.006 0.000 1.305 172 I HN 0.730 nan 8.210 nan 0.000 0.494 173 E N 0.710 121.174 120.200 0.441 0.000 2.380 173 E HA 0.321 4.670 4.350 -0.001 0.000 0.281 173 E C -1.145 175.697 176.600 0.403 0.000 0.999 173 E CA -0.537 56.150 56.400 0.479 0.000 0.800 173 E CB 1.732 31.658 29.700 0.376 0.000 1.228 173 E HN 0.869 nan 8.360 nan 0.000 0.436 174 T N 1.834 116.570 114.554 0.304 0.000 2.932 174 T HA 0.211 4.561 4.350 -0.001 0.000 0.312 174 T C -1.780 172.991 174.700 0.118 0.000 1.071 174 T CA -0.791 61.417 62.100 0.181 0.000 1.128 174 T CB 0.755 69.675 68.868 0.088 0.000 0.984 174 T HN 0.286 nan 8.240 nan 0.000 0.549 175 P HA -0.157 nan 4.420 nan 0.000 0.216 175 P C 0.360 177.507 177.300 -0.255 0.000 1.167 175 P CA 1.463 64.481 63.100 -0.136 0.000 0.914 175 P CB -0.194 31.396 31.700 -0.182 0.000 0.793 176 Y N -1.166 119.159 120.300 0.042 0.000 2.976 176 Y HA 0.213 4.763 4.550 -0.000 0.000 0.389 176 Y C 1.576 177.507 175.900 0.051 0.000 1.072 176 Y CA 0.396 58.521 58.100 0.043 0.000 1.809 176 Y CB -0.246 38.234 38.460 0.033 0.000 1.736 176 Y HN -0.116 nan 8.280 nan 0.000 0.471 177 R N -0.817 119.751 120.500 0.113 0.000 2.424 177 R HA 0.065 4.405 4.340 -0.001 0.000 0.300 177 R C 0.561 176.916 176.300 0.092 0.000 0.730 177 R CA 0.200 56.364 56.100 0.106 0.000 0.969 177 R CB 0.235 30.593 30.300 0.097 0.000 1.669 177 R HN 0.373 nan 8.270 nan 0.000 0.500 178 N N 0.531 119.274 118.700 0.070 0.000 2.135 178 N HA -0.103 4.636 4.740 -0.001 0.000 0.186 178 N C 1.302 176.871 175.510 0.098 0.000 1.027 178 N CA 1.139 54.268 53.050 0.133 0.000 0.849 178 N CB -0.119 38.371 38.487 0.004 0.000 1.002 178 N HN 0.300 nan 8.380 nan 0.000 0.425 179 H N 0.760 119.894 119.070 0.106 0.000 2.456 179 H HA 0.003 4.559 4.556 -0.001 0.000 0.296 179 H C 1.119 176.484 175.328 0.062 0.000 1.079 179 H CA 0.811 56.910 56.048 0.085 0.000 1.322 179 H CB 0.017 29.819 29.762 0.066 0.000 1.388 179 H HN 0.159 nan 8.280 nan 0.000 0.538 183 E N 2.149 122.393 120.200 0.073 0.000 2.077 183 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 183 E C 1.504 178.128 176.600 0.039 0.000 0.989 183 E CA 2.462 58.903 56.400 0.068 0.000 0.800 183 E CB -0.080 29.658 29.700 0.063 0.000 0.746 183 E HN 0.545 nan 8.360 nan 0.000 0.452 184 D N -0.328 120.076 120.400 0.007 0.000 2.183 184 D HA -0.083 4.557 4.640 -0.001 0.000 0.203 184 D C 1.988 178.285 176.300 -0.005 0.000 0.969 184 D CA 0.741 54.733 54.000 -0.014 0.000 0.842 184 D CB -0.007 40.762 40.800 -0.052 0.000 0.957 184 D HN 0.322 nan 8.370 nan 0.000 0.484 185 I N 0.975 121.549 120.570 0.008 0.000 2.141 185 I HA -0.238 3.931 4.170 -0.001 0.000 0.236 185 I C 2.050 178.213 176.117 0.077 0.000 1.071 185 I CA 0.712 62.040 61.300 0.046 0.000 1.345 185 I CB -0.344 37.696 38.000 0.067 0.000 1.066 185 I HN -0.011 nan 8.210 nan 0.000 0.406 186 L N -0.618 120.665 121.223 0.099 0.000 2.549 186 L HA -0.115 4.225 4.340 -0.001 0.000 0.230 186 L C 1.954 178.873 176.870 0.081 0.000 1.162 186 L CA 1.443 56.353 54.840 0.116 0.000 0.834 186 L CB -1.418 40.731 42.059 0.149 0.000 0.947 186 L HN 0.294 nan 8.230 nan 0.000 0.452 187 Q N 0.138 119.972 119.800 0.057 0.000 2.324 187 Q HA 0.056 4.395 4.340 -0.001 0.000 0.207 187 Q C 1.244 177.261 176.000 0.028 0.000 0.928 187 Q CA 1.013 56.839 55.803 0.039 0.000 0.890 187 Q CB 0.135 28.890 28.738 0.027 0.000 1.001 187 Q HN 0.665 nan 8.270 nan 0.000 0.517 188 N N -1.197 117.516 118.700 0.022 0.000 2.236 188 N HA 0.106 4.845 4.740 -0.001 0.000 0.196 188 N C -0.686 174.840 175.510 0.026 0.000 1.114 188 N CA -0.122 52.934 53.050 0.011 0.000 0.859 188 N CB 0.795 39.275 38.487 -0.012 0.000 0.982 188 N HN 0.021 nan 8.380 nan 0.000 0.493 189 C N 0.558 119.888 119.300 0.050 0.000 2.562 189 C HA 0.433 4.893 4.460 -0.001 0.000 0.332 189 C C 0.571 175.607 174.990 0.077 0.000 1.201 189 C CA -1.296 57.765 59.018 0.073 0.000 1.803 189 C CB 1.518 29.319 27.740 0.102 0.000 2.328 189 C HN 0.344 nan 8.230 nan 0.000 0.500 190 R N 1.450 122.001 120.500 0.085 0.000 2.585 190 R HA 0.047 4.387 4.340 -0.001 0.000 0.275 190 R C -1.667 174.689 176.300 0.094 0.000 1.018 190 R CA -0.282 55.858 56.100 0.067 0.000 1.072 190 R CB 0.207 30.545 30.300 0.064 0.000 0.953 190 R HN 0.511 nan 8.270 nan 0.000 0.419 191 P HA -0.146 nan 4.420 nan 0.000 0.218 191 P C 0.609 177.971 177.300 0.103 0.000 1.149 191 P CA 1.106 64.259 63.100 0.088 0.000 0.817 191 P CB 0.313 32.050 31.700 0.062 0.000 0.785 192 Q N -1.358 118.497 119.800 0.092 0.000 2.403 192 Q HA 0.073 4.413 4.340 -0.001 0.000 0.203 192 Q C 0.491 176.576 176.000 0.142 0.000 0.932 192 Q CA 0.683 56.546 55.803 0.101 0.000 0.945 192 Q CB -0.731 28.051 28.738 0.072 0.000 1.045 192 Q HN 0.250 nan 8.270 nan 0.000 0.511 193 T N 1.800 116.459 114.554 0.175 0.000 2.900 193 T HA 0.117 4.467 4.350 -0.001 0.000 0.307 193 T C 0.232 175.029 174.700 0.162 0.000 1.065 193 T CA 0.249 62.457 62.100 0.179 0.000 1.105 193 T CB 0.746 69.730 68.868 0.193 0.000 0.979 193 T HN -0.027 nan 8.240 nan 0.000 0.544 194 K N 1.405 121.874 120.400 0.115 0.000 2.185 194 K HA 0.571 4.890 4.320 -0.001 0.000 0.269 194 K C -0.921 175.907 176.600 0.379 0.000 0.987 194 K CA -0.719 55.725 56.287 0.261 0.000 0.865 194 K CB 1.133 33.820 32.500 0.312 0.000 1.090 194 K HN 0.272 nan 8.250 nan 0.000 0.450 195 L N 3.163 124.701 121.223 0.526 0.000 2.362 195 L HA 0.567 4.906 4.340 -0.001 0.000 0.271 195 L C -1.503 175.686 176.870 0.531 0.000 1.002 195 L CA -0.457 54.685 54.840 0.502 0.000 0.818 195 L CB 1.741 43.989 42.059 0.314 0.000 1.298 195 L HN 0.811 nan 8.230 nan 0.000 0.420 196 C N 5.845 125.350 119.300 0.343 0.000 2.455 196 C HA 0.736 5.196 4.460 -0.001 0.000 0.320 196 C C -0.537 174.397 174.990 -0.094 0.000 1.226 196 C CA -0.753 58.319 59.018 0.090 0.000 1.569 196 C CB 0.403 28.013 27.740 -0.216 0.000 2.200 196 C HN 0.802 nan 8.230 nan 0.000 0.491 197 I N 5.022 125.496 120.570 -0.162 0.000 2.406 197 I HA 0.600 4.770 4.170 -0.001 0.000 0.290 197 I C 0.239 176.213 176.117 -0.237 0.000 0.999 197 I CA -0.170 60.912 61.300 -0.363 0.000 1.124 197 I CB 1.741 39.478 38.000 -0.437 0.000 1.289 197 I HN 0.844 nan 8.210 nan 0.000 0.441 198 A N 4.598 127.255 122.820 -0.271 0.000 2.319 198 A HA 0.872 5.192 4.320 -0.001 0.000 0.310 198 A C -0.022 177.489 177.584 -0.122 0.000 1.152 198 A CA -0.150 51.784 52.037 -0.172 0.000 0.783 198 A CB 1.400 20.290 19.000 -0.183 0.000 1.184 198 A HN 0.853 nan 8.150 nan 0.000 0.474 199 A N 2.161 124.976 122.820 -0.009 0.000 2.759 199 A HA 0.343 4.663 4.320 -0.001 0.000 0.214 199 A C 0.586 178.160 177.584 -0.017 0.000 2.342 199 A CA -0.161 51.868 52.037 -0.013 0.000 1.364 199 A CB 0.012 19.036 19.000 0.040 0.000 1.221 199 A HN 0.659 nan 8.150 nan 0.000 0.468 200 N N 1.572 120.279 118.700 0.012 0.000 3.254 200 N HA 0.224 4.964 4.740 -0.001 0.000 0.308 200 N C -0.893 174.613 175.510 -0.007 0.000 1.281 200 N CA 0.123 53.173 53.050 -0.001 0.000 1.212 200 N CB -0.207 38.285 38.487 0.008 0.000 1.478 200 N HN 0.354 nan 8.380 nan 0.000 0.548 201 I N 0.208 120.762 120.570 -0.027 0.000 2.752 201 I HA -0.158 4.012 4.170 -0.001 0.000 0.289 201 I C 1.785 177.884 176.117 -0.031 0.000 1.197 201 I CA 0.799 62.074 61.300 -0.041 0.000 1.432 201 I CB 0.176 38.137 38.000 -0.065 0.000 1.359 201 I HN 0.375 nan 8.210 nan 0.000 0.571 202 T N 1.662 116.198 114.554 -0.031 0.000 9.545 202 T HA -0.226 4.124 4.350 -0.001 0.000 0.344 202 T C 0.590 175.284 174.700 -0.010 0.000 1.908 202 T CA 1.429 63.516 62.100 -0.021 0.000 3.011 202 T CB -0.924 67.932 68.868 -0.020 0.000 2.298 202 T HN 0.745 nan 8.240 nan 0.000 0.992 203 C N 2.476 121.772 119.300 -0.007 0.000 2.411 203 C HA 0.607 5.066 4.460 -0.001 0.000 0.358 203 C C 0.789 175.781 174.990 0.003 0.000 1.349 203 C CA -0.760 58.258 59.018 0.000 0.000 2.326 203 C CB 0.791 28.532 27.740 0.001 0.000 2.166 203 C HN 0.722 nan 8.230 nan 0.000 0.609 204 E N 0.421 120.625 120.200 0.006 0.000 2.316 204 E HA 0.440 4.790 4.350 -0.001 0.000 0.275 204 E C 0.677 177.285 176.600 0.014 0.000 1.029 204 E CA 0.359 56.765 56.400 0.009 0.000 0.871 204 E CB 0.193 29.897 29.700 0.007 0.000 1.022 204 E HN 1.167 nan 8.360 nan 0.000 0.418 205 G N 2.385 111.199 108.800 0.024 0.000 2.148 205 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.203 205 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.203 205 G C -0.004 174.935 174.900 0.065 0.000 0.993 205 G CA 0.013 45.135 45.100 0.036 0.000 0.661 205 G HN 0.705 nan 8.290 nan 0.000 0.518 206 E N -0.205 120.026 120.200 0.051 0.000 2.480 206 E HA 0.363 4.712 4.350 -0.001 0.000 0.258 206 E C -0.755 175.915 176.600 0.117 0.000 0.984 206 E CA -0.389 56.042 56.400 0.052 0.000 0.930 206 E CB 0.055 29.759 29.700 0.005 0.000 0.936 206 E HN 0.318 nan 8.360 nan 0.000 0.466 207 F N 7.415 127.335 119.950 -0.049 0.000 2.500 207 F HA 0.370 4.896 4.527 -0.001 0.000 0.349 207 F C -1.404 174.362 175.800 -0.058 0.000 1.127 207 F CA -0.982 56.995 58.000 -0.039 0.000 0.998 207 F CB 0.699 39.681 39.000 -0.030 0.000 1.237 207 F HN 0.254 nan 8.300 nan 0.000 0.439 208 I N 6.181 126.436 120.570 -0.524 0.000 2.476 208 I HA 0.364 4.533 4.170 -0.001 0.000 0.281 208 I C -0.948 174.843 176.117 -0.544 0.000 1.040 208 I CA -0.399 60.635 61.300 -0.443 0.000 1.094 208 I CB 1.320 39.161 38.000 -0.266 0.000 1.219 208 I HN 0.644 nan 8.210 nan 0.000 0.450 209 Q N 3.739 123.207 119.800 -0.554 0.000 2.315 209 Q HA 0.565 4.904 4.340 -0.001 0.000 0.273 209 Q C -1.327 174.640 176.000 -0.055 0.000 1.053 209 Q CA -0.418 55.173 55.803 -0.352 0.000 0.817 209 Q CB 2.627 31.072 28.738 -0.488 0.000 1.326 209 Q HN 0.606 nan 8.270 nan 0.000 0.423 210 T N 3.956 118.467 114.554 -0.073 0.000 2.771 210 T HA 0.587 4.937 4.350 -0.001 0.000 0.281 210 T C -0.606 174.146 174.700 0.086 0.000 0.982 210 T CA -0.472 61.649 62.100 0.036 0.000 0.978 210 T CB 0.724 69.509 68.868 -0.137 0.000 0.930 210 T HN 0.444 nan 8.240 nan 0.000 0.447 211 R N 1.117 121.779 120.500 0.270 0.000 2.867 211 R HA 0.561 4.900 4.340 -0.001 0.000 0.268 211 R C -0.452 175.984 176.300 0.227 0.000 1.014 211 R CA -0.965 55.135 56.100 -0.000 0.000 0.946 211 R CB 1.453 31.267 30.300 -0.811 0.000 1.208 211 R HN 0.429 nan 8.270 nan 0.000 0.477 212 T N 1.086 115.695 114.554 0.093 0.000 2.851 212 T HA 0.013 4.363 4.350 -0.001 0.000 0.298 212 T C 1.785 176.643 174.700 0.264 0.000 0.977 212 T CA -0.258 61.943 62.100 0.168 0.000 1.126 212 T CB 1.160 70.079 68.868 0.086 0.000 0.916 212 T HN 0.315 nan 8.240 nan 0.000 0.529 213 V N 4.145 124.268 119.914 0.349 0.000 2.277 213 V HA -0.253 3.866 4.120 -0.001 0.000 0.255 213 V C 2.771 179.075 176.094 0.350 0.000 1.074 213 V CA 1.836 64.388 62.300 0.420 0.000 1.058 213 V CB -0.544 31.440 31.823 0.268 0.000 0.656 213 V HN 0.844 nan 8.190 nan 0.000 0.449 214 K N 0.079 120.605 120.400 0.210 0.000 2.044 214 K HA -0.254 4.065 4.320 -0.001 0.000 0.210 214 K C 1.648 178.322 176.600 0.123 0.000 1.049 214 K CA 2.233 58.607 56.287 0.144 0.000 0.927 214 K CB -0.559 31.996 32.500 0.092 0.000 0.713 214 K HN 0.520 nan 8.250 nan 0.000 0.443 215 D N -1.065 119.363 120.400 0.048 0.000 2.392 215 D HA -0.122 4.518 4.640 -0.001 0.000 0.228 215 D C 0.976 177.214 176.300 -0.103 0.000 1.003 215 D CA 0.575 54.529 54.000 -0.076 0.000 0.917 215 D CB -0.335 40.339 40.800 -0.210 0.000 0.890 215 D HN 0.369 nan 8.370 nan 0.000 0.532 216 W N 0.751 122.127 121.300 0.127 0.000 3.278 216 W HA 0.131 4.791 4.660 -0.001 0.000 0.308 216 W C 1.865 178.473 176.519 0.148 0.000 1.253 216 W CA -0.584 56.853 57.345 0.154 0.000 1.759 216 W CB 0.486 30.050 29.460 0.173 0.000 1.093 216 W HN -0.233 nan 8.180 nan 0.000 0.648 217 K N 0.297 120.878 120.400 0.302 0.000 2.281 217 K HA 0.018 4.337 4.320 -0.001 0.000 0.203 217 K C 0.966 177.686 176.600 0.200 0.000 1.046 217 K CA 1.163 57.581 56.287 0.219 0.000 0.938 217 K CB -0.318 32.278 32.500 0.160 0.000 0.737 217 K HN 0.266 nan 8.250 nan 0.000 0.458 218 G N -1.700 107.251 108.800 0.253 0.000 2.495 218 G HA2 0.341 4.301 3.960 -0.001 0.000 0.294 218 G HA3 0.341 4.301 3.960 -0.001 0.000 0.294 218 G C -1.238 173.854 174.900 0.320 0.000 1.397 218 G CA -0.714 44.505 45.100 0.199 0.000 0.790 218 G HN 0.271 nan 8.290 nan 0.000 0.486 219 H N -2.308 116.797 119.070 0.059 0.000 2.899 219 H HA -0.175 4.380 4.556 -0.001 0.000 0.282 219 H C 0.488 175.864 175.328 0.080 0.000 1.198 219 H CA 0.941 57.015 56.048 0.043 0.000 1.140 219 H CB -1.703 28.064 29.762 0.007 0.000 1.317 219 H HN 0.671 nan 8.280 nan 0.000 0.375 220 I N 1.790 122.498 120.570 0.231 0.000 2.612 220 I HA 0.366 4.535 4.170 -0.001 0.000 0.295 220 I C -1.446 174.794 176.117 0.206 0.000 1.011 220 I CA -1.933 59.571 61.300 0.340 0.000 1.326 220 I CB 1.086 39.386 38.000 0.501 0.000 1.427 220 I HN -0.028 nan 8.210 nan 0.000 0.537 221 P HA 0.183 nan 4.420 nan 0.000 0.279 221 P C -0.136 177.191 177.300 0.045 0.000 1.276 221 P CA -0.196 62.884 63.100 -0.033 0.000 0.801 221 P CB 0.894 32.391 31.700 -0.338 0.000 1.127 222 E N 0.898 121.100 120.200 0.005 0.000 1.997 222 E HA -0.201 4.148 4.350 -0.001 0.000 0.201 222 E C 1.000 177.594 176.600 -0.011 0.000 1.011 222 E CA 2.209 58.670 56.400 0.102 0.000 0.847 222 E CB -1.292 28.419 29.700 0.017 0.000 0.787 222 E HN 0.467 nan 8.360 nan 0.000 0.472 223 L N -1.104 120.018 121.223 -0.168 0.000 4.107 223 L HA -0.220 4.120 4.340 -0.001 0.000 0.437 223 L C 0.205 176.892 176.870 -0.306 0.000 1.128 223 L CA 1.465 56.152 54.840 -0.255 0.000 0.980 223 L CB -2.638 39.223 42.059 -0.330 0.000 1.878 223 L HN 0.059 nan 8.230 nan 0.000 1.047 224 S N -0.160 115.377 115.700 -0.273 0.000 2.460 224 S HA 0.500 4.969 4.470 -0.001 0.000 0.211 224 S C 0.908 175.239 174.600 -0.448 0.000 1.312 224 S CA -0.071 57.940 58.200 -0.314 0.000 1.256 224 S CB 0.142 63.265 63.200 -0.128 0.000 1.086 224 S HN 0.578 nan 8.310 nan 0.000 0.507 225 K N 0.768 120.905 120.400 -0.439 0.000 2.582 225 K HA 0.280 4.600 4.320 -0.001 0.000 0.191 225 K C -0.956 175.477 176.600 -0.278 0.000 1.593 225 K CA 0.062 56.043 56.287 -0.509 0.000 1.040 225 K CB 0.585 32.945 32.500 -0.234 0.000 1.374 225 K HN 0.406 nan 8.250 nan 0.000 0.608 226 I N 1.174 121.613 120.570 -0.218 0.000 2.752 226 I HA 0.396 4.566 4.170 -0.001 0.000 0.295 226 I C -2.887 173.174 176.117 -0.094 0.000 1.219 226 I CA -2.335 58.894 61.300 -0.118 0.000 1.030 226 I CB 1.975 39.921 38.000 -0.090 0.000 1.259 226 I HN -0.149 nan 8.210 nan 0.000 0.423 227 P HA 0.150 nan 4.420 nan 0.000 0.264 227 P C -1.142 176.135 177.300 -0.040 0.000 1.183 227 P CA -0.019 63.085 63.100 0.007 0.000 0.763 227 P CB 0.254 31.981 31.700 0.045 0.000 0.807 228 C N 3.748 123.024 119.300 -0.041 0.000 2.634 228 C HA 0.573 5.032 4.460 -0.001 0.000 0.313 228 C C -0.103 174.773 174.990 -0.190 0.000 1.198 228 C CA -0.227 58.668 59.018 -0.206 0.000 1.605 228 C CB 1.020 28.492 27.740 -0.447 0.000 2.196 228 C HN 0.433 nan 8.230 nan 0.000 0.486 229 I N 2.325 122.714 120.570 -0.302 0.000 2.378 229 I HA 0.472 4.642 4.170 -0.001 0.000 0.291 229 I C -0.656 175.206 176.117 -0.425 0.000 0.992 229 I CA 0.118 61.306 61.300 -0.187 0.000 1.154 229 I CB 0.615 38.549 38.000 -0.109 0.000 1.315 229 I HN 0.396 nan 8.210 nan 0.000 0.448 230 F N 6.851 126.564 119.950 -0.395 0.000 2.427 230 F HA 0.596 5.123 4.527 -0.000 0.000 0.346 230 F C -0.566 174.891 175.800 -0.571 0.000 1.120 230 F CA -0.717 56.936 58.000 -0.578 0.000 1.033 230 F CB 1.101 39.535 39.000 -0.943 0.000 1.126 230 F HN 0.054 nan 8.300 nan 0.000 0.462 231 L N 4.886 126.072 121.223 -0.062 0.000 2.333 231 L HA 0.559 4.899 4.340 -0.001 0.000 0.280 231 L C -0.683 176.382 176.870 0.326 0.000 1.004 231 L CA -0.341 54.593 54.840 0.158 0.000 0.820 231 L CB 1.489 43.729 42.059 0.301 0.000 1.247 231 L HN 0.461 nan 8.230 nan 0.000 0.416 232 L N 3.628 124.978 121.223 0.211 0.000 2.329 232 L HA 0.661 5.000 4.340 -0.001 0.000 0.279 232 L C -0.946 175.839 176.870 -0.142 0.000 1.014 232 L CA -0.646 54.264 54.840 0.117 0.000 0.814 232 L CB 1.726 43.897 42.059 0.188 0.000 1.257 232 L HN 0.521 nan 8.230 nan 0.000 0.424 233 Y N 2.117 122.040 120.300 -0.628 0.000 2.914 233 Y HA 0.409 4.959 4.550 -0.001 0.000 0.327 233 Y C -1.440 174.096 175.900 -0.607 0.000 1.440 233 Y CA -1.460 56.124 58.100 -0.860 0.000 1.086 233 Y CB 1.462 38.909 38.460 -1.689 0.000 1.544 233 Y HN 0.574 nan 8.280 nan 0.000 0.442 234 K N 1.404 120.895 120.400 -1.515 0.000 2.313 234 K HA 0.673 4.993 4.320 -0.001 0.000 0.235 234 K C -1.602 174.733 176.600 -0.442 0.000 1.035 234 K CA -0.886 54.868 56.287 -0.889 0.000 0.868 234 K CB 2.436 34.309 32.500 -1.046 0.000 1.232 234 K HN 0.488 nan 8.250 nan 0.000 0.459 235 L N 0.000 121.125 121.223 -0.163 0.000 2.949 235 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 235 L CB 0.000 42.079 42.059 0.034 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502