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 1tc5_1_B DATA FIRST_RESID 8 DATA SEQUENCE HMTIRVMLQA MDQGHLLVNN VDKYVRAGRG VMVYIAFLSD RDSAPITDEA DATA SEQUENCE LRHAVGVLLH TKIFTHFSPE KMINQPQSLE ECPEMDILIV PQASLGGKVK DATA SEQUENCE GRSVQFHQLV AKDVGAALYD RFCHFVRVAR GVDESRVDAN GAPRSEGDAP DATA SEQUENCE KAEGWIKYNS RVISGTFGNR QGLRFESEGP FTHMFDI 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.361 175.328 0.055 0.000 0.993 8 H CA 0.000 56.072 56.048 0.041 0.000 1.023 8 H CB 0.000 29.784 29.762 0.037 0.000 1.292 9 M N 1.579 121.342 119.600 0.271 0.000 2.359 9 M HA 0.370 4.848 4.480 -0.002 0.000 0.322 9 M C -0.356 176.101 176.300 0.262 0.000 1.166 9 M CA -0.189 55.247 55.300 0.228 0.000 1.067 9 M CB 1.738 34.440 32.600 0.171 0.000 1.523 9 M HN 0.607 nan 8.290 nan 0.000 0.467 10 T N 2.060 116.748 114.554 0.223 0.000 2.841 10 T HA 0.585 4.934 4.350 -0.002 0.000 0.283 10 T C -0.498 174.298 174.700 0.159 0.000 1.000 10 T CA -0.555 61.655 62.100 0.183 0.000 0.977 10 T CB 1.014 69.982 68.868 0.167 0.000 0.979 10 T HN 0.415 nan 8.240 nan 0.000 0.446 11 I N 3.015 123.662 120.570 0.129 0.000 2.306 11 I HA 0.378 4.547 4.170 -0.002 0.000 0.288 11 I C 0.537 176.637 176.117 -0.027 0.000 1.036 11 I CA -0.555 60.761 61.300 0.027 0.000 1.221 11 I CB 0.684 38.736 38.000 0.087 0.000 1.385 11 I HN 0.300 nan 8.210 nan 0.000 0.472 12 R N 6.985 127.431 120.500 -0.090 0.000 2.254 12 R HA 0.626 4.965 4.340 -0.002 0.000 0.318 12 R C -1.016 175.220 176.300 -0.106 0.000 1.031 12 R CA -0.467 55.603 56.100 -0.049 0.000 0.905 12 R CB 1.087 31.373 30.300 -0.024 0.000 1.050 12 R HN 0.516 nan 8.270 nan 0.000 0.456 13 V N 2.572 122.457 119.914 -0.048 0.000 2.656 13 V HA 0.576 4.695 4.120 -0.002 0.000 0.307 13 V C -0.518 175.524 176.094 -0.086 0.000 1.051 13 V CA -1.180 61.081 62.300 -0.066 0.000 0.893 13 V CB 2.074 33.874 31.823 -0.039 0.000 0.999 13 V HN 0.641 nan 8.190 nan 0.000 0.426 14 M N 5.405 124.961 119.600 -0.073 0.000 2.238 14 M HA 0.652 5.131 4.480 -0.002 0.000 0.350 14 M C -0.882 175.303 176.300 -0.191 0.000 1.138 14 M CA -0.495 54.717 55.300 -0.147 0.000 1.040 14 M CB 1.100 33.623 32.600 -0.128 0.000 1.639 14 M HN 0.653 nan 8.290 nan 0.000 0.451 15 L N 3.109 124.227 121.223 -0.174 0.000 2.381 15 L HA 0.545 4.884 4.340 -0.002 0.000 0.274 15 L C -0.385 176.523 176.870 0.063 0.000 0.988 15 L CA -0.533 54.288 54.840 -0.033 0.000 0.824 15 L CB 1.993 44.093 42.059 0.068 0.000 1.263 15 L HN 0.657 nan 8.230 nan 0.000 0.410 16 Q N 1.867 121.617 119.800 -0.083 0.000 2.375 16 Q HA 0.621 4.960 4.340 -0.002 0.000 0.271 16 Q C -0.582 175.247 176.000 -0.285 0.000 1.074 16 Q CA -0.905 54.849 55.803 -0.082 0.000 0.808 16 Q CB 2.997 31.647 28.738 -0.146 0.000 1.327 16 Q HN 0.757 nan 8.270 nan 0.000 0.441 17 A N 2.925 125.513 122.820 -0.388 0.000 2.476 17 A HA 0.214 4.533 4.320 -0.002 0.000 0.275 17 A C -0.303 177.339 177.584 0.097 0.000 1.133 17 A CA 0.266 51.967 52.037 -0.561 0.000 0.797 17 A CB -0.249 18.313 19.000 -0.729 0.000 1.081 17 A HN 0.784 nan 8.150 nan 0.000 0.510 18 M N 2.644 122.408 119.600 0.275 0.000 2.209 18 M HA 0.280 4.759 4.480 -0.002 0.000 0.355 18 M C 0.270 176.653 176.300 0.137 0.000 1.171 18 M CA -0.279 55.150 55.300 0.215 0.000 1.069 18 M CB 1.319 34.071 32.600 0.254 0.000 1.622 18 M HN 0.817 nan 8.290 nan 0.000 0.459 19 D N 1.640 122.011 120.400 -0.047 0.000 2.414 19 D HA 0.092 4.731 4.640 -0.002 0.000 0.237 19 D C -0.409 175.867 176.300 -0.040 0.000 0.975 19 D CA 1.147 55.141 54.000 -0.010 0.000 0.917 19 D CB 0.789 41.595 40.800 0.010 0.000 1.061 19 D HN 0.557 nan 8.370 nan 0.000 0.480 20 Q N -0.546 119.178 119.800 -0.126 0.000 2.379 20 Q HA 0.627 4.966 4.340 -0.002 0.000 0.278 20 Q C -0.787 175.120 176.000 -0.156 0.000 1.068 20 Q CA -0.858 54.850 55.803 -0.159 0.000 0.816 20 Q CB 2.272 30.930 28.738 -0.134 0.000 1.387 20 Q HN 0.189 nan 8.270 nan 0.000 0.413 21 G N 1.156 109.840 108.800 -0.193 0.000 2.667 21 G HA2 0.646 4.604 3.960 -0.002 0.000 0.298 21 G HA3 0.646 4.604 3.960 -0.002 0.000 0.298 21 G C -1.361 173.336 174.900 -0.338 0.000 1.377 21 G CA -0.356 44.695 45.100 -0.082 0.000 0.964 21 G HN 0.479 nan 8.290 nan 0.000 0.493 22 H N 0.973 120.129 119.070 0.143 0.000 2.609 22 H HA 0.489 5.043 4.556 -0.002 0.000 0.344 22 H C -1.315 174.186 175.328 0.288 0.000 1.040 22 H CA -0.565 55.583 56.048 0.167 0.000 1.216 22 H CB 2.637 32.418 29.762 0.032 0.000 1.529 22 H HN 0.374 nan 8.280 nan 0.000 0.519 23 L N 3.995 125.453 121.223 0.390 0.000 2.356 23 L HA 0.280 4.619 4.340 -0.002 0.000 0.277 23 L C -1.117 175.839 176.870 0.144 0.000 0.996 23 L CA -0.851 54.154 54.840 0.274 0.000 0.822 23 L CB 1.592 43.750 42.059 0.165 0.000 1.256 23 L HN 0.451 nan 8.230 nan 0.000 0.413 24 L N 5.969 127.158 121.223 -0.056 0.000 2.361 24 L HA 0.295 4.634 4.340 -0.002 0.000 0.278 24 L C 0.687 177.435 176.870 -0.204 0.000 1.113 24 L CA 0.498 55.068 54.840 -0.450 0.000 0.849 24 L CB 1.180 42.932 42.059 -0.511 0.000 1.155 24 L HN 0.629 nan 8.230 nan 0.000 0.452 25 V N 1.063 120.867 119.914 -0.183 0.000 3.645 25 V HA 0.294 4.413 4.120 -0.002 0.000 0.275 25 V C 0.820 176.868 176.094 -0.077 0.000 1.356 25 V CA 0.715 62.967 62.300 -0.080 0.000 1.051 25 V CB -0.241 31.568 31.823 -0.024 0.000 0.828 25 V HN 0.913 nan 8.190 nan 0.000 0.441 26 N N -0.274 118.358 118.700 -0.113 0.000 2.200 26 N HA 0.138 4.877 4.740 -0.002 0.000 0.224 26 N C 0.491 175.949 175.510 -0.087 0.000 1.179 26 N CA 0.226 53.227 53.050 -0.081 0.000 0.877 26 N CB -0.320 38.129 38.487 -0.064 0.000 1.072 26 N HN 0.379 nan 8.380 nan 0.000 0.519 27 N N -1.007 117.627 118.700 -0.110 0.000 2.900 27 N HA -0.146 4.593 4.740 -0.002 0.000 0.240 27 N C 0.115 175.572 175.510 -0.088 0.000 0.953 27 N CA 1.145 54.137 53.050 -0.096 0.000 0.950 27 N CB -1.081 37.363 38.487 -0.072 0.000 1.102 27 N HN 0.303 nan 8.380 nan 0.000 0.593 28 V N -0.304 119.548 119.914 -0.104 0.000 4.213 28 V HA 0.175 4.294 4.120 -0.002 0.000 0.179 28 V C 0.986 177.033 176.094 -0.078 0.000 1.148 28 V CA 1.163 63.422 62.300 -0.068 0.000 1.346 28 V CB 0.341 32.138 31.823 -0.044 0.000 1.703 28 V HN 0.295 nan 8.190 nan 0.000 0.525 29 D N -1.001 119.347 120.400 -0.087 0.000 2.523 29 D HA 0.067 4.706 4.640 -0.002 0.000 0.269 29 D C 0.326 176.613 176.300 -0.021 0.000 1.374 29 D CA -0.179 53.812 54.000 -0.014 0.000 0.820 29 D CB 0.120 40.959 40.800 0.067 0.000 1.211 29 D HN 0.338 nan 8.370 nan 0.000 0.502 30 K N 0.859 121.175 120.400 -0.141 0.000 2.285 30 K HA 0.285 4.604 4.320 -0.002 0.000 0.286 30 K C -1.295 175.175 176.600 -0.217 0.000 1.072 30 K CA -0.375 55.870 56.287 -0.071 0.000 0.913 30 K CB 0.460 32.932 32.500 -0.046 0.000 1.067 30 K HN -0.139 nan 8.250 nan 0.000 0.479 31 Y N 2.465 122.791 120.300 0.045 0.000 2.377 31 Y HA 0.274 4.823 4.550 -0.002 0.000 0.339 31 Y C 0.158 176.106 175.900 0.080 0.000 1.011 31 Y CA -0.948 57.197 58.100 0.074 0.000 1.093 31 Y CB 1.709 40.229 38.460 0.100 0.000 1.201 31 Y HN 0.269 nan 8.280 nan 0.000 0.455 32 V N 0.914 120.955 119.914 0.212 0.000 2.630 32 V HA 0.716 4.835 4.120 -0.002 0.000 0.305 32 V C -0.442 175.736 176.094 0.140 0.000 1.046 32 V CA -1.244 61.142 62.300 0.143 0.000 0.934 32 V CB 1.775 33.651 31.823 0.088 0.000 1.003 32 V HN 0.771 nan 8.190 nan 0.000 0.451 33 R N 2.009 122.548 120.500 0.065 0.000 2.637 33 R HA 0.867 5.206 4.340 -0.002 0.000 0.291 33 R C -0.622 175.639 176.300 -0.065 0.000 0.963 33 R CA -0.432 55.648 56.100 -0.032 0.000 0.901 33 R CB 2.271 32.543 30.300 -0.046 0.000 1.160 33 R HN 1.081 nan 8.270 nan 0.000 0.457 34 A N 1.047 123.798 122.820 -0.115 0.000 2.413 34 A HA 0.780 5.099 4.320 -0.002 0.000 0.307 34 A C -0.158 177.330 177.584 -0.159 0.000 1.087 34 A CA -0.513 51.468 52.037 -0.094 0.000 0.750 34 A CB 1.825 20.813 19.000 -0.021 0.000 1.296 34 A HN 0.774 nan 8.150 nan 0.000 0.423 35 G N -0.180 108.533 108.800 -0.145 0.000 2.773 35 G HA2 0.482 4.440 3.960 -0.002 0.000 0.186 35 G HA3 0.482 4.440 3.960 -0.002 0.000 0.186 35 G C 0.166 175.038 174.900 -0.047 0.000 1.411 35 G CA -0.718 44.275 45.100 -0.178 0.000 1.054 35 G HN 0.887 nan 8.290 nan 0.000 0.579 36 R N -0.371 120.153 120.500 0.040 0.000 2.537 36 R HA 0.480 4.818 4.340 -0.002 0.000 0.280 36 R C 0.567 176.838 176.300 -0.050 0.000 1.058 36 R CA 1.293 57.405 56.100 0.020 0.000 1.057 36 R CB 0.195 30.524 30.300 0.048 0.000 0.973 36 R HN 0.882 nan 8.270 nan 0.000 0.438 37 G N 1.504 110.303 108.800 -0.001 0.000 2.591 37 G HA2 0.121 4.080 3.960 -0.002 0.000 0.104 37 G HA3 0.121 4.080 3.960 -0.002 0.000 0.104 37 G C -1.704 173.305 174.900 0.183 0.000 1.097 37 G CA -0.366 44.734 45.100 -0.000 0.000 1.076 37 G HN 0.521 nan 8.290 nan 0.000 0.485 38 V N 1.237 121.194 119.914 0.071 0.000 2.588 38 V HA 0.693 4.812 4.120 -0.002 0.000 0.304 38 V C -0.097 176.024 176.094 0.045 0.000 1.042 38 V CA -0.382 61.920 62.300 0.003 0.000 0.877 38 V CB 1.682 33.531 31.823 0.042 0.000 0.996 38 V HN 0.798 nan 8.190 nan 0.000 0.425 39 M N 5.091 124.706 119.600 0.026 0.000 2.157 39 M HA 0.612 5.090 4.480 -0.002 0.000 0.354 39 M C -1.448 174.809 176.300 -0.072 0.000 1.170 39 M CA -0.359 54.946 55.300 0.008 0.000 1.060 39 M CB 1.272 33.840 32.600 -0.053 0.000 1.615 39 M HN 0.481 nan 8.290 nan 0.000 0.460 40 V N 6.322 126.262 119.914 0.044 0.000 2.378 40 V HA 0.366 4.485 4.120 -0.002 0.000 0.288 40 V C -1.030 175.189 176.094 0.208 0.000 1.016 40 V CA -0.712 61.636 62.300 0.080 0.000 0.840 40 V CB 1.139 33.068 31.823 0.176 0.000 0.994 40 V HN 0.605 nan 8.190 nan 0.000 0.431 41 Y N 4.953 125.230 120.300 -0.040 0.000 2.320 41 Y HA 0.652 5.201 4.550 -0.002 0.000 0.334 41 Y C 0.140 175.977 175.900 -0.105 0.000 1.055 41 Y CA -1.539 56.523 58.100 -0.065 0.000 1.143 41 Y CB 1.472 39.878 38.460 -0.091 0.000 1.193 41 Y HN 0.528 nan 8.280 nan 0.000 0.477 42 I N 2.301 122.873 120.570 0.003 0.000 2.582 42 I HA 0.819 4.988 4.170 -0.002 0.000 0.292 42 I C -1.303 174.618 176.117 -0.326 0.000 1.066 42 I CA -0.587 60.574 61.300 -0.231 0.000 1.053 42 I CB 1.550 39.323 38.000 -0.378 0.000 1.241 42 I HN 0.657 nan 8.210 nan 0.000 0.421 43 A N 6.091 128.637 122.820 -0.456 0.000 2.475 43 A HA 0.802 5.120 4.320 -0.002 0.000 0.301 43 A C -1.840 175.395 177.584 -0.581 0.000 1.059 43 A CA -0.355 51.453 52.037 -0.381 0.000 0.710 43 A CB 1.072 19.987 19.000 -0.142 0.000 1.288 43 A HN 0.525 nan 8.150 nan 0.000 0.408 44 F N 1.432 121.406 119.950 0.041 0.000 2.426 44 F HA 0.656 5.182 4.527 -0.001 0.000 0.348 44 F C -0.032 175.806 175.800 0.063 0.000 1.124 44 F CA -0.436 57.592 58.000 0.048 0.000 1.008 44 F CB 1.552 40.583 39.000 0.051 0.000 1.139 44 F HN 0.369 nan 8.300 nan 0.000 0.452 45 L N 1.901 123.250 121.223 0.209 0.000 2.323 45 L HA 0.820 5.159 4.340 -0.002 0.000 0.265 45 L C -0.275 176.687 176.870 0.153 0.000 1.012 45 L CA -0.872 54.060 54.840 0.154 0.000 0.820 45 L CB 2.293 44.421 42.059 0.115 0.000 1.334 45 L HN 0.566 nan 8.230 nan 0.000 0.427 46 S N -0.411 115.364 115.700 0.124 0.000 2.537 46 S HA 0.359 4.828 4.470 -0.002 0.000 0.271 46 S C -1.660 172.984 174.600 0.074 0.000 1.148 46 S CA -0.807 57.454 58.200 0.102 0.000 0.868 46 S CB 1.651 64.910 63.200 0.100 0.000 1.115 46 S HN 0.624 nan 8.310 nan 0.000 0.461 47 D N 2.170 122.596 120.400 0.044 0.000 2.354 47 D HA 0.345 4.984 4.640 -0.002 0.000 0.247 47 D C 1.647 177.963 176.300 0.027 0.000 1.138 47 D CA -0.210 53.803 54.000 0.022 0.000 0.958 47 D CB 0.645 41.435 40.800 -0.016 0.000 1.144 47 D HN 0.654 nan 8.370 nan 0.000 0.458 48 R N 0.584 121.094 120.500 0.017 0.000 2.105 48 R HA -0.112 4.227 4.340 -0.002 0.000 0.239 48 R C 1.465 177.771 176.300 0.011 0.000 1.135 48 R CA 2.374 58.483 56.100 0.014 0.000 0.967 48 R CB -1.750 nan 30.300 nan 0.000 0.861 48 R HN 0.749 nan 8.270 nan 0.000 0.442 49 D N 0.374 120.776 120.400 0.003 0.000 2.615 49 D HA 0.385 5.024 4.640 -0.002 0.000 0.236 49 D C 0.477 176.778 176.300 0.002 0.000 1.233 49 D CA 0.328 54.329 54.000 0.001 0.000 0.829 49 D CB -0.134 nan 40.800 nan 0.000 1.024 49 D HN 0.731 nan 8.370 nan 0.000 0.490 50 S N -0.878 114.828 115.700 0.011 0.000 2.585 50 S HA 0.722 5.190 4.470 -0.002 0.000 0.277 50 S C 0.526 175.151 174.600 0.042 0.000 1.241 50 S CA -0.077 58.137 58.200 0.023 0.000 1.041 50 S CB 1.762 64.982 63.200 0.033 0.000 0.987 50 S HN 0.884 nan 8.310 nan 0.000 0.512 51 A N 3.401 126.254 122.820 0.055 0.000 2.407 51 A HA 0.596 4.915 4.320 -0.002 0.000 0.248 51 A C -2.035 175.587 177.584 0.063 0.000 1.082 51 A CA -1.435 50.634 52.037 0.054 0.000 0.785 51 A CB -0.687 nan 19.000 nan 0.000 1.020 51 A HN 0.776 nan 8.150 nan 0.000 0.489 52 P HA 0.248 nan 4.420 nan 0.000 0.275 52 P C -0.589 176.742 177.300 0.053 0.000 1.228 52 P CA -0.051 63.075 63.100 0.044 0.000 0.786 52 P CB 0.459 32.175 31.700 0.026 0.000 0.927 53 I N 2.213 122.816 120.570 0.055 0.000 2.517 53 I HA 0.024 4.193 4.170 -0.002 0.000 0.285 53 I C 1.724 177.879 176.117 0.062 0.000 1.106 53 I CA 0.188 61.532 61.300 0.073 0.000 1.402 53 I CB 0.193 38.245 38.000 0.087 0.000 1.399 53 I HN 0.434 nan 8.210 nan 0.000 0.535 54 T N 0.629 115.228 114.554 0.076 0.000 2.770 54 T HA 0.149 4.497 4.350 -0.002 0.000 0.281 54 T C 0.794 175.569 174.700 0.126 0.000 0.981 54 T CA -0.612 61.535 62.100 0.078 0.000 0.955 54 T CB 1.093 69.997 68.868 0.060 0.000 1.060 54 T HN 0.470 nan 8.240 nan 0.000 0.531 55 D N -0.343 120.142 120.400 0.143 0.000 2.183 55 D HA -0.013 4.626 4.640 -0.002 0.000 0.203 55 D C 1.959 178.336 176.300 0.128 0.000 0.969 55 D CA 0.814 54.954 54.000 0.235 0.000 0.842 55 D CB -0.184 40.762 40.800 0.244 0.000 0.957 55 D HN 0.671 nan 8.370 nan 0.000 0.484 56 E N 0.554 120.794 120.200 0.068 0.000 2.107 56 E HA 0.010 4.359 4.350 -0.002 0.000 0.191 56 E C 1.834 178.476 176.600 0.070 0.000 0.982 56 E CA 1.020 57.435 56.400 0.025 0.000 0.809 56 E CB -0.294 29.413 29.700 0.011 0.000 0.756 56 E HN 0.147 nan 8.360 nan 0.000 0.459 57 A N 0.339 123.217 122.820 0.098 0.000 1.930 57 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 57 A C 2.325 180.051 177.584 0.238 0.000 1.175 57 A CA 0.991 53.116 52.037 0.147 0.000 0.627 57 A CB -0.588 18.479 19.000 0.111 0.000 0.815 57 A HN 0.321 nan 8.150 nan 0.000 0.443 58 L N -1.125 120.252 121.223 0.257 0.000 2.017 58 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 58 L C 2.906 179.959 176.870 0.306 0.000 1.073 58 L CA 1.337 56.407 54.840 0.382 0.000 0.745 58 L CB -0.379 41.997 42.059 0.527 0.000 0.894 58 L HN 0.369 nan 8.230 nan 0.000 0.432 59 R N -1.345 119.199 120.500 0.075 0.000 2.096 59 R HA -0.197 4.142 4.340 -0.002 0.000 0.235 59 R C 2.319 178.606 176.300 -0.021 0.000 1.127 59 R CA 1.180 57.181 56.100 -0.165 0.000 0.968 59 R CB -0.523 29.547 30.300 -0.384 0.000 0.861 59 R HN 0.494 nan 8.270 nan 0.000 0.440 60 H N 0.434 119.498 119.070 -0.010 0.000 2.352 60 H HA -0.100 4.454 4.556 -0.002 0.000 0.299 60 H C 1.699 177.056 175.328 0.049 0.000 1.097 60 H CA 1.774 57.832 56.048 0.016 0.000 1.311 60 H CB 0.176 29.954 29.762 0.026 0.000 1.377 60 H HN 0.237 nan 8.280 nan 0.000 0.504 61 A N 0.598 123.446 122.820 0.046 0.000 1.969 61 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 61 A C 2.812 180.454 177.584 0.097 0.000 1.169 61 A CA 1.302 53.379 52.037 0.068 0.000 0.635 61 A CB -0.714 18.462 19.000 0.293 0.000 0.810 61 A HN 0.317 nan 8.150 nan 0.000 0.445 62 V N -0.110 119.851 119.914 0.079 0.000 2.427 62 V HA -0.152 3.967 4.120 -0.002 0.000 0.248 62 V C 2.805 178.773 176.094 -0.210 0.000 1.051 62 V CA 1.809 64.075 62.300 -0.057 0.000 1.048 62 V CB -1.379 30.341 31.823 -0.172 0.000 0.666 62 V HN 0.596 nan 8.190 nan 0.000 0.456 63 G N -0.127 108.497 108.800 -0.293 0.000 2.442 63 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.219 63 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.219 63 G C 1.664 176.300 174.900 -0.440 0.000 1.141 63 G CA 1.262 46.020 45.100 -0.571 0.000 0.763 63 G HN 0.385 nan 8.290 nan 0.000 0.554 64 V N 0.715 120.467 119.914 -0.271 0.000 2.295 64 V HA -0.134 3.984 4.120 -0.002 0.000 0.246 64 V C 2.676 178.741 176.094 -0.048 0.000 1.049 64 V CA 1.658 63.858 62.300 -0.167 0.000 1.024 64 V CB -0.457 31.249 31.823 -0.195 0.000 0.648 64 V HN 0.376 nan 8.190 nan 0.000 0.447 65 L N -0.463 120.761 121.223 0.002 0.000 2.079 65 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 65 L C 2.035 178.930 176.870 0.042 0.000 1.081 65 L CA 2.046 56.941 54.840 0.091 0.000 0.752 65 L CB -0.329 41.821 42.059 0.152 0.000 0.896 65 L HN 0.228 nan 8.230 nan 0.000 0.433 66 L N -2.319 118.846 121.223 -0.096 0.000 2.408 66 L HA 0.016 4.355 4.340 -0.002 0.000 0.215 66 L C 2.075 178.955 176.870 0.018 0.000 1.081 66 L CA 0.466 55.261 54.840 -0.076 0.000 0.840 66 L CB -0.457 41.498 42.059 -0.173 0.000 1.002 66 L HN 0.342 nan 8.230 nan 0.000 0.468 67 H N -1.229 117.851 119.070 0.016 0.000 2.547 67 H HA 0.088 4.643 4.556 -0.002 0.000 0.272 67 H C 0.423 175.753 175.328 0.003 0.000 0.971 67 H CA -0.150 55.901 56.048 0.004 0.000 1.245 67 H CB 0.386 30.135 29.762 -0.022 0.000 1.440 67 H HN 0.097 nan 8.280 nan 0.000 0.540 68 T N 2.304 116.919 114.554 0.102 0.000 2.870 68 T HA 0.081 4.429 4.350 -0.002 0.000 0.300 68 T C 0.155 174.872 174.700 0.029 0.000 0.989 68 T CA -0.274 61.842 62.100 0.027 0.000 1.139 68 T CB 0.946 69.793 68.868 -0.036 0.000 0.920 68 T HN 0.185 nan 8.240 nan 0.000 0.537 69 K N 3.705 124.106 120.400 0.002 0.000 2.292 69 K HA 0.327 4.645 4.320 -0.002 0.000 0.290 69 K C 0.296 176.829 176.600 -0.112 0.000 1.083 69 K CA -0.110 56.174 56.287 -0.006 0.000 0.918 69 K CB 0.527 33.033 32.500 0.011 0.000 1.089 69 K HN 0.555 nan 8.250 nan 0.000 0.473 70 I N 1.452 121.886 120.570 -0.227 0.000 3.518 70 I HA 0.116 4.285 4.170 -0.002 0.000 0.260 70 I C 0.062 175.805 176.117 -0.623 0.000 1.148 70 I CA -0.085 60.833 61.300 -0.636 0.000 1.440 70 I CB 0.219 37.553 38.000 -1.110 0.000 1.485 70 I HN 0.274 nan 8.210 nan 0.000 0.456 71 F N 1.273 121.073 119.950 -0.250 0.000 2.399 71 F HA 0.280 4.806 4.527 -0.002 0.000 0.328 71 F C 1.398 176.983 175.800 -0.358 0.000 1.084 71 F CA -0.617 57.201 58.000 -0.303 0.000 1.053 71 F CB 1.020 39.635 39.000 -0.641 0.000 1.209 71 F HN -0.073 nan 8.300 nan 0.000 0.502 72 T N -3.724 110.852 114.554 0.037 0.000 3.044 72 T HA 0.009 4.358 4.350 -0.002 0.000 0.260 72 T C 0.875 175.612 174.700 0.061 0.000 1.019 72 T CA 0.289 62.389 62.100 0.000 0.000 0.921 72 T CB -0.487 68.368 68.868 -0.021 0.000 1.053 72 T HN 0.699 nan 8.240 nan 0.000 0.533 73 H N -0.257 118.747 119.070 -0.111 0.000 2.652 73 H HA 0.358 4.913 4.556 -0.002 0.000 0.274 73 H C 0.904 176.313 175.328 0.136 0.000 1.021 73 H CA -1.394 54.659 56.048 0.008 0.000 1.187 73 H CB -0.787 28.999 29.762 0.039 0.000 1.505 73 H HN 0.241 nan 8.280 nan 0.000 0.530 74 F N 1.930 121.978 119.950 0.163 0.000 2.186 74 F HA 0.081 4.607 4.527 -0.002 0.000 0.299 74 F C 0.779 176.524 175.800 -0.093 0.000 1.090 74 F CA 0.677 58.637 58.000 -0.066 0.000 1.307 74 F CB -0.352 38.662 39.000 0.024 0.000 1.019 74 F HN 0.064 nan 8.300 nan 0.000 0.489 75 S N 1.521 117.328 115.700 0.179 0.000 2.060 75 S HA 0.224 4.693 4.470 -0.002 0.000 0.156 75 S C -1.771 172.876 174.600 0.078 0.000 1.690 75 S CA -0.970 57.294 58.200 0.106 0.000 1.238 75 S CB 1.077 64.344 63.200 0.111 0.000 1.150 75 S HN -0.023 nan 8.310 nan 0.000 0.437 76 P HA -0.177 nan 4.420 nan 0.000 0.221 76 P C 1.390 178.715 177.300 0.040 0.000 1.145 76 P CA 1.046 64.176 63.100 0.050 0.000 0.795 76 P CB 0.179 31.905 31.700 0.045 0.000 0.775 77 E N 0.310 120.538 120.200 0.046 0.000 2.478 77 E HA -0.104 4.244 4.350 -0.002 0.000 0.198 77 E C 0.292 176.913 176.600 0.034 0.000 1.046 77 E CA 0.617 57.039 56.400 0.038 0.000 0.870 77 E CB -0.353 29.374 29.700 0.045 0.000 0.818 77 E HN 0.045 nan 8.360 nan 0.000 0.527 78 K N 0.835 121.259 120.400 0.039 0.000 2.322 78 K HA 0.092 4.411 4.320 -0.002 0.000 0.283 78 K C 0.760 177.375 176.600 0.025 0.000 1.042 78 K CA -0.179 56.129 56.287 0.035 0.000 0.958 78 K CB 0.837 33.362 32.500 0.043 0.000 0.984 78 K HN -0.020 nan 8.250 nan 0.000 0.473 79 M N 3.693 123.306 119.600 0.021 0.000 2.086 79 M HA 0.028 4.507 4.480 -0.002 0.000 0.261 79 M C -0.103 176.205 176.300 0.013 0.000 1.067 79 M CA 1.826 57.134 55.300 0.015 0.000 1.116 79 M CB 0.153 32.761 32.600 0.013 0.000 1.348 79 M HN 0.549 nan 8.290 nan 0.000 0.407 80 I N 1.204 121.783 120.570 0.015 0.000 2.382 80 I HA 0.224 4.393 4.170 -0.002 0.000 0.286 80 I C -0.760 175.367 176.117 0.016 0.000 1.002 80 I CA -0.745 60.563 61.300 0.012 0.000 1.135 80 I CB 1.059 39.066 38.000 0.011 0.000 1.288 80 I HN 0.068 nan 8.210 nan 0.000 0.448 81 N N 7.186 125.893 118.700 0.012 0.000 2.430 81 N HA 0.263 5.002 4.740 -0.002 0.000 0.265 81 N C -0.632 174.885 175.510 0.012 0.000 1.100 81 N CA -0.142 52.917 53.050 0.016 0.000 0.961 81 N CB 1.321 39.815 38.487 0.011 0.000 1.075 81 N HN 0.594 nan 8.380 nan 0.000 0.478 82 Q N 1.579 121.392 119.800 0.022 0.000 2.351 82 Q HA 0.502 4.840 4.340 -0.002 0.000 0.273 82 Q C -2.422 173.593 176.000 0.026 0.000 1.077 82 Q CA -1.880 53.937 55.803 0.023 0.000 0.843 82 Q CB 1.570 30.324 28.738 0.027 0.000 1.367 82 Q HN 0.310 nan 8.270 nan 0.000 0.449 83 P HA -0.072 nan 4.420 nan 0.000 0.265 83 P C -1.159 176.152 177.300 0.019 0.000 1.187 83 P CA 0.493 63.603 63.100 0.016 0.000 0.766 83 P CB 0.464 32.178 31.700 0.022 0.000 0.820 84 Q N 0.457 120.266 119.800 0.015 0.000 2.423 84 Q HA 0.481 4.819 4.340 -0.002 0.000 0.278 84 Q C -0.348 175.777 176.000 0.208 0.000 1.097 84 Q CA -0.924 54.953 55.803 0.123 0.000 0.809 84 Q CB 2.058 30.931 28.738 0.226 0.000 1.391 84 Q HN 0.503 nan 8.270 nan 0.000 0.428 85 S N 0.458 116.295 115.700 0.228 0.000 2.601 85 S HA 0.284 4.753 4.470 -0.002 0.000 0.271 85 S C 1.017 175.833 174.600 0.359 0.000 1.305 85 S CA -0.603 57.754 58.200 0.263 0.000 1.022 85 S CB 0.598 63.902 63.200 0.173 0.000 0.940 85 S HN 0.693 nan 8.310 nan 0.000 0.525 86 L N 0.946 122.361 121.223 0.321 0.000 2.079 86 L HA -0.143 4.195 4.340 -0.002 0.000 0.210 86 L C 2.936 179.829 176.870 0.038 0.000 1.081 86 L CA 1.951 56.851 54.840 0.101 0.000 0.752 86 L CB -0.543 41.556 42.059 0.068 0.000 0.896 86 L HN 0.956 nan 8.230 nan 0.000 0.433 87 E N 0.680 120.935 120.200 0.092 0.000 2.085 87 E HA -0.290 4.059 4.350 -0.002 0.000 0.194 87 E C 1.856 178.492 176.600 0.059 0.000 0.994 87 E CA 1.720 58.171 56.400 0.085 0.000 0.801 87 E CB 0.002 29.808 29.700 0.176 0.000 0.743 87 E HN 0.676 nan 8.360 nan 0.000 0.453 88 E N -0.855 119.394 120.200 0.080 0.000 2.481 88 E HA -0.048 4.301 4.350 -0.002 0.000 0.195 88 E C -0.007 176.620 176.600 0.045 0.000 1.047 88 E CA 0.270 56.708 56.400 0.064 0.000 0.867 88 E CB 0.146 29.896 29.700 0.082 0.000 0.858 88 E HN 0.104 nan 8.360 nan 0.000 0.513 89 C N 2.844 122.150 119.300 0.009 0.000 2.955 89 C HA 0.319 4.777 4.460 -0.002 0.000 0.262 89 C C -1.539 173.360 174.990 -0.151 0.000 1.279 89 C CA -1.328 57.639 59.018 -0.085 0.000 1.615 89 C CB 0.508 28.157 27.740 -0.151 0.000 1.755 89 C HN 0.316 nan 8.230 nan 0.000 0.452 90 P HA -0.132 nan 4.420 nan 0.000 0.223 90 P C 0.966 178.220 177.300 -0.078 0.000 1.144 90 P CA 1.502 64.561 63.100 -0.067 0.000 0.783 90 P CB 0.364 32.048 31.700 -0.026 0.000 0.771 91 E N -1.541 118.603 120.200 -0.094 0.000 2.442 91 E HA 0.069 4.418 4.350 -0.002 0.000 0.195 91 E C 0.730 177.264 176.600 -0.111 0.000 1.030 91 E CA -0.127 56.258 56.400 -0.025 0.000 0.869 91 E CB -0.111 29.656 29.700 0.111 0.000 0.857 91 E HN 0.185 nan 8.360 nan 0.000 0.505 92 M N 1.706 121.105 119.600 -0.334 0.000 2.252 92 M HA 0.046 4.525 4.480 -0.002 0.000 0.333 92 M C 0.048 176.234 176.300 -0.191 0.000 1.111 92 M CA 0.436 55.489 55.300 -0.412 0.000 1.140 92 M CB 0.043 32.208 32.600 -0.725 0.000 1.538 92 M HN -0.150 nan 8.290 nan 0.000 0.448 93 D N 1.939 122.272 120.400 -0.112 0.000 2.283 93 D HA 0.581 5.219 4.640 -0.002 0.000 0.248 93 D C -0.460 175.816 176.300 -0.040 0.000 1.072 93 D CA -0.065 53.908 54.000 -0.045 0.000 0.929 93 D CB 1.026 41.819 40.800 -0.011 0.000 1.182 93 D HN 0.372 nan 8.370 nan 0.000 0.433 94 I N 1.628 122.194 120.570 -0.008 0.000 2.466 94 I HA 0.247 4.416 4.170 -0.002 0.000 0.289 94 I C -1.071 175.081 176.117 0.058 0.000 1.026 94 I CA -0.974 60.343 61.300 0.028 0.000 1.078 94 I CB 1.896 39.910 38.000 0.023 0.000 1.249 94 I HN 0.007 nan 8.210 nan 0.000 0.429 95 L N 8.318 129.594 121.223 0.089 0.000 2.319 95 L HA 0.613 4.952 4.340 -0.002 0.000 0.281 95 L C -0.970 175.996 176.870 0.159 0.000 1.005 95 L CA -0.108 54.803 54.840 0.118 0.000 0.828 95 L CB 1.060 43.195 42.059 0.127 0.000 1.227 95 L HN 0.401 nan 8.230 nan 0.000 0.415 96 I N 5.782 126.468 120.570 0.194 0.000 2.339 96 I HA 0.489 4.658 4.170 -0.002 0.000 0.290 96 I C -0.774 175.522 176.117 0.297 0.000 0.994 96 I CA -0.764 60.697 61.300 0.268 0.000 1.191 96 I CB 1.780 39.967 38.000 0.313 0.000 1.343 96 I HN 0.236 nan 8.210 nan 0.000 0.458 97 V N 7.846 127.926 119.914 0.277 0.000 2.444 97 V HA 0.384 4.502 4.120 -0.002 0.000 0.294 97 V C -2.297 173.834 176.094 0.062 0.000 1.022 97 V CA -1.893 60.497 62.300 0.151 0.000 0.850 97 V CB 1.721 33.580 31.823 0.059 0.000 0.992 97 V HN 0.553 nan 8.190 nan 0.000 0.426 98 P HA 0.237 nan 4.420 nan 0.000 0.276 98 P C -0.882 176.262 177.300 -0.261 0.000 1.253 98 P CA -0.132 62.840 63.100 -0.214 0.000 0.766 98 P CB 0.765 32.137 31.700 -0.546 0.000 0.845 99 Q N 2.387 122.056 119.800 -0.219 0.000 3.244 99 Q HA 0.288 4.627 4.340 -0.002 0.000 0.249 99 Q C 0.839 176.735 176.000 -0.173 0.000 0.951 99 Q CA -0.468 55.184 55.803 -0.252 0.000 0.740 99 Q CB 1.565 30.112 28.738 -0.318 0.000 1.334 99 Q HN 0.498 nan 8.270 nan 0.000 0.448 100 A N 0.849 123.559 122.820 -0.182 0.000 2.067 100 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 100 A C 1.961 179.490 177.584 -0.092 0.000 1.158 100 A CA 1.843 53.808 52.037 -0.121 0.000 0.661 100 A CB -0.039 18.879 19.000 -0.137 0.000 0.801 100 A HN 0.555 nan 8.150 nan 0.000 0.452 101 S N 0.180 115.801 115.700 -0.131 0.000 2.469 101 S HA -0.075 4.394 4.470 -0.002 0.000 0.238 101 S C 1.592 176.281 174.600 0.148 0.000 0.998 101 S CA 1.159 59.374 58.200 0.025 0.000 0.957 101 S CB -0.757 62.427 63.200 -0.026 0.000 0.764 101 S HN 0.495 nan 8.310 nan 0.000 0.514 102 L N 1.095 122.346 121.223 0.047 0.000 2.261 102 L HA -0.021 4.317 4.340 -0.002 0.000 0.216 102 L C 2.610 179.521 176.870 0.069 0.000 1.114 102 L CA 1.045 55.913 54.840 0.048 0.000 0.777 102 L CB -0.792 41.275 42.059 0.012 0.000 0.910 102 L HN 0.562 nan 8.230 nan 0.000 0.440 103 G N -0.589 108.274 108.800 0.106 0.000 2.880 103 G HA2 0.075 4.034 3.960 -0.002 0.000 0.209 103 G HA3 0.075 4.034 3.960 -0.002 0.000 0.209 103 G C 0.882 175.858 174.900 0.127 0.000 1.157 103 G CA 0.261 45.430 45.100 0.115 0.000 0.779 103 G HN 0.391 nan 8.290 nan 0.000 0.539 104 G N 0.421 109.332 108.800 0.184 0.000 2.414 104 G HA2 0.389 4.347 3.960 -0.002 0.000 0.236 104 G HA3 0.389 4.347 3.960 -0.002 0.000 0.236 104 G C -0.217 174.591 174.900 -0.153 0.000 1.293 104 G CA -0.150 44.877 45.100 -0.122 0.000 0.869 104 G HN 0.259 nan 8.290 nan 0.000 0.556 105 K N 1.165 121.418 120.400 -0.246 0.000 2.375 105 K HA 0.373 4.692 4.320 -0.002 0.000 0.249 105 K C -0.587 175.898 176.600 -0.191 0.000 0.942 105 K CA -0.944 55.249 56.287 -0.156 0.000 0.806 105 K CB 2.854 35.302 32.500 -0.087 0.000 1.227 105 K HN 0.268 nan 8.250 nan 0.000 0.430 106 V N 2.567 122.407 119.914 -0.124 0.000 2.599 106 V HA -0.001 4.118 4.120 -0.002 0.000 0.300 106 V C 0.263 176.305 176.094 -0.087 0.000 1.034 106 V CA 0.389 62.625 62.300 -0.106 0.000 1.115 106 V CB 0.210 31.994 31.823 -0.065 0.000 0.934 106 V HN 0.676 nan 8.190 nan 0.000 0.485 107 K N 4.432 124.778 120.400 -0.090 0.000 2.656 107 K HA 0.549 4.867 4.320 -0.002 0.000 0.241 107 K C 0.660 177.233 176.600 -0.044 0.000 0.967 107 K CA 0.272 56.525 56.287 -0.057 0.000 0.946 107 K CB 0.987 33.451 32.500 -0.060 0.000 1.164 107 K HN 0.895 nan 8.250 nan 0.000 0.459 108 G N 4.147 112.929 108.800 -0.030 0.000 2.634 108 G HA2 -0.375 3.583 3.960 -0.002 0.000 0.318 108 G HA3 -0.375 3.583 3.960 -0.002 0.000 0.318 108 G C 0.316 175.198 174.900 -0.029 0.000 1.207 108 G CA 0.358 45.444 45.100 -0.023 0.000 0.987 108 G HN 0.682 nan 8.290 nan 0.000 0.547 109 R N 1.177 121.660 120.500 -0.028 0.000 2.586 109 R HA 0.485 4.824 4.340 -0.002 0.000 0.336 109 R C 0.622 176.900 176.300 -0.037 0.000 1.060 109 R CA 0.613 56.696 56.100 -0.028 0.000 1.079 109 R CB 0.521 30.810 30.300 -0.019 0.000 1.317 109 R HN 0.692 nan 8.270 nan 0.000 0.568 110 S N -1.663 114.004 115.700 -0.054 0.000 2.811 110 S HA 0.616 5.084 4.470 -0.002 0.000 0.311 110 S C -0.412 174.109 174.600 -0.132 0.000 1.152 110 S CA -0.782 57.373 58.200 -0.075 0.000 0.864 110 S CB 1.973 65.136 63.200 -0.062 0.000 1.226 110 S HN -0.131 nan 8.310 nan 0.000 0.541 111 V N 2.295 122.088 119.914 -0.202 0.000 2.495 111 V HA 0.613 4.732 4.120 -0.002 0.000 0.298 111 V C -0.899 174.858 176.094 -0.561 0.000 1.031 111 V CA -0.641 61.424 62.300 -0.393 0.000 0.871 111 V CB 1.246 32.775 31.823 -0.490 0.000 0.988 111 V HN 0.996 nan 8.190 nan 0.000 0.432 112 Q N 2.849 122.286 119.800 -0.604 0.000 2.309 112 Q HA 0.672 5.011 4.340 -0.002 0.000 0.264 112 Q C -1.087 174.427 176.000 -0.811 0.000 1.008 112 Q CA -0.432 54.965 55.803 -0.676 0.000 0.853 112 Q CB 1.564 29.969 28.738 -0.556 0.000 1.314 112 Q HN 0.488 nan 8.270 nan 0.000 0.448 113 F N 0.715 120.431 119.950 -0.390 0.000 2.791 113 F HA 0.278 4.804 4.527 -0.002 0.000 0.308 113 F C 0.689 176.415 175.800 -0.123 0.000 1.138 113 F CA -0.390 57.492 58.000 -0.197 0.000 1.294 113 F CB 0.287 39.212 39.000 -0.125 0.000 0.975 113 F HN 0.723 nan 8.300 nan 0.000 0.512 114 H N -0.412 118.725 119.070 0.111 0.000 2.489 114 H HA -0.070 4.485 4.556 -0.002 0.000 0.293 114 H C 1.482 176.859 175.328 0.081 0.000 1.066 114 H CA 1.072 57.169 56.048 0.081 0.000 1.305 114 H CB 0.049 29.833 29.762 0.037 0.000 1.386 114 H HN 0.449 nan 8.280 nan 0.000 0.551 115 Q N 0.187 120.093 119.800 0.178 0.000 2.435 115 Q HA 0.018 4.357 4.340 -0.002 0.000 0.207 115 Q C -0.057 176.027 176.000 0.140 0.000 0.956 115 Q CA -0.079 55.806 55.803 0.137 0.000 0.917 115 Q CB 0.265 29.067 28.738 0.107 0.000 0.997 115 Q HN 0.144 nan 8.270 nan 0.000 0.497 116 L N 1.354 122.671 121.223 0.158 0.000 2.367 116 L HA 0.047 4.386 4.340 -0.002 0.000 0.275 116 L C 0.274 177.223 176.870 0.131 0.000 1.129 116 L CA -0.037 54.887 54.840 0.140 0.000 0.839 116 L CB 0.669 42.796 42.059 0.113 0.000 1.133 116 L HN -0.075 nan 8.230 nan 0.000 0.453 117 V N 1.591 121.592 119.914 0.144 0.000 3.139 117 V HA 0.465 4.583 4.120 -0.002 0.000 0.307 117 V C 0.909 177.069 176.094 0.110 0.000 1.095 117 V CA -0.952 61.423 62.300 0.126 0.000 1.160 117 V CB -0.161 31.743 31.823 0.134 0.000 1.003 117 V HN 0.943 nan 8.190 nan 0.000 0.489 118 A N 2.323 125.194 122.820 0.084 0.000 2.492 118 A HA 0.172 4.491 4.320 -0.002 0.000 0.236 118 A C 1.414 179.051 177.584 0.089 0.000 1.078 118 A CA 0.663 52.743 52.037 0.072 0.000 0.773 118 A CB -0.238 18.792 19.000 0.051 0.000 1.023 118 A HN 1.115 nan 8.150 nan 0.000 0.504 119 K N -0.310 120.144 120.400 0.090 0.000 2.032 119 K HA -0.191 4.128 4.320 -0.002 0.000 0.209 119 K C 0.878 177.561 176.600 0.139 0.000 1.048 119 K CA 2.163 58.537 56.287 0.146 0.000 0.927 119 K CB -0.137 32.426 32.500 0.104 0.000 0.712 119 K HN 0.776 nan 8.250 nan 0.000 0.441 120 D N -0.115 120.322 120.400 0.061 0.000 2.183 120 D HA -0.096 4.543 4.640 -0.002 0.000 0.203 120 D C 1.883 178.153 176.300 -0.049 0.000 0.969 120 D CA 0.671 54.675 54.000 0.007 0.000 0.842 120 D CB 0.013 40.815 40.800 0.003 0.000 0.957 120 D HN 0.023 nan 8.370 nan 0.000 0.484 121 V N 0.786 120.682 119.914 -0.030 0.000 2.307 121 V HA -0.122 3.997 4.120 -0.002 0.000 0.245 121 V C 2.529 178.542 176.094 -0.134 0.000 1.045 121 V CA 2.011 64.272 62.300 -0.065 0.000 1.024 121 V CB -0.971 30.840 31.823 -0.020 0.000 0.651 121 V HN 0.238 nan 8.190 nan 0.000 0.449 122 G N -0.437 108.329 108.800 -0.056 0.000 2.402 122 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.216 122 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.216 122 G C 1.783 176.433 174.900 -0.417 0.000 1.162 122 G CA 0.999 46.075 45.100 -0.041 0.000 0.777 122 G HN 0.593 nan 8.290 nan 0.000 0.539 123 A N 1.253 123.687 122.820 -0.643 0.000 1.908 123 A HA 0.182 4.501 4.320 -0.002 0.000 0.218 123 A C 2.812 180.087 177.584 -0.515 0.000 1.181 123 A CA 2.464 53.855 52.037 -1.076 0.000 0.627 123 A CB -0.814 17.892 19.000 -0.490 0.000 0.818 123 A HN 0.782 nan 8.150 nan 0.000 0.445 124 A N -0.449 122.176 122.820 -0.325 0.000 1.898 124 A HA 0.034 4.352 4.320 -0.002 0.000 0.216 124 A C 2.171 179.590 177.584 -0.275 0.000 1.181 124 A CA 1.413 53.307 52.037 -0.239 0.000 0.620 124 A CB -0.572 18.323 19.000 -0.176 0.000 0.819 124 A HN 0.465 nan 8.150 nan 0.000 0.442 125 L N -2.114 118.874 121.223 -0.391 0.000 2.093 125 L HA -0.165 4.173 4.340 -0.002 0.000 0.208 125 L C 2.596 179.217 176.870 -0.415 0.000 1.085 125 L CA 1.640 56.140 54.840 -0.568 0.000 0.755 125 L CB -0.647 40.704 42.059 -1.179 0.000 0.904 125 L HN 0.587 nan 8.230 nan 0.000 0.435 126 Y N 1.126 121.193 120.300 -0.388 0.000 2.163 126 Y HA -0.313 4.236 4.550 -0.003 0.000 0.288 126 Y C 2.283 178.208 175.900 0.042 0.000 1.136 126 Y CA 1.948 60.073 58.100 0.041 0.000 1.147 126 Y CB -0.323 38.118 38.460 -0.032 0.000 0.987 126 Y HN 0.242 nan 8.280 nan 0.000 0.509 127 D N -0.518 119.783 120.400 -0.165 0.000 2.104 127 D HA -0.228 4.411 4.640 -0.002 0.000 0.194 127 D C 2.268 178.437 176.300 -0.219 0.000 0.994 127 D CA 1.504 55.382 54.000 -0.203 0.000 0.830 127 D CB -0.137 40.575 40.800 -0.147 0.000 0.959 127 D HN 0.145 nan 8.370 nan 0.000 0.452 128 R N -0.857 119.500 120.500 -0.238 0.000 2.092 128 R HA -0.053 4.286 4.340 -0.002 0.000 0.231 128 R C 2.054 178.089 176.300 -0.442 0.000 1.119 128 R CA 1.121 56.987 56.100 -0.390 0.000 0.970 128 R CB -0.938 29.142 30.300 -0.367 0.000 0.864 128 R HN 0.313 nan 8.270 nan 0.000 0.440 129 F N -0.358 119.432 119.950 -0.267 0.000 2.134 129 F HA -0.203 4.322 4.527 -0.003 0.000 0.299 129 F C 1.938 177.680 175.800 -0.096 0.000 1.097 129 F CA 1.517 59.481 58.000 -0.061 0.000 1.264 129 F CB -0.409 38.679 39.000 0.147 0.000 1.001 129 F HN 0.045 nan 8.300 nan 0.000 0.479 130 C N -0.284 118.938 119.300 -0.131 0.000 2.440 130 C HA -0.161 4.297 4.460 -0.002 0.000 0.278 130 C C 2.643 177.530 174.990 -0.173 0.000 1.295 130 C CA 1.357 60.256 59.018 -0.199 0.000 1.738 130 C CB -1.662 25.919 27.740 -0.267 0.000 1.987 130 C HN 0.681 nan 8.230 nan 0.000 0.492 131 H N 0.492 119.404 119.070 -0.263 0.000 2.319 131 H HA -0.157 4.399 4.556 -0.001 0.000 0.299 131 H C 1.813 177.076 175.328 -0.109 0.000 1.092 131 H CA 2.008 57.925 56.048 -0.218 0.000 1.302 131 H CB -0.538 29.042 29.762 -0.304 0.000 1.373 131 H HN 0.371 nan 8.280 nan 0.000 0.497 132 F N -0.299 119.398 119.950 -0.421 0.000 2.234 132 F HA -0.101 4.424 4.527 -0.002 0.000 0.299 132 F C 2.710 178.269 175.800 -0.403 0.000 1.087 132 F CA 0.901 58.633 58.000 -0.447 0.000 1.340 132 F CB -0.964 37.852 39.000 -0.306 0.000 1.031 132 F HN 0.099 nan 8.300 nan 0.000 0.500 133 V N -0.075 119.685 119.914 -0.257 0.000 2.307 133 V HA -0.244 3.874 4.120 -0.002 0.000 0.245 133 V C 2.466 178.463 176.094 -0.161 0.000 1.045 133 V CA 1.580 63.722 62.300 -0.263 0.000 1.024 133 V CB -0.607 31.008 31.823 -0.348 0.000 0.651 133 V HN 0.183 nan 8.190 nan 0.000 0.449 134 R N -0.249 120.167 120.500 -0.140 0.000 2.096 134 R HA -0.175 4.163 4.340 -0.002 0.000 0.240 134 R C 2.243 178.490 176.300 -0.088 0.000 1.139 134 R CA 1.804 57.853 56.100 -0.085 0.000 0.952 134 R CB -0.699 29.577 30.300 -0.041 0.000 0.854 134 R HN 0.407 nan 8.270 nan 0.000 0.436 135 V N 0.696 120.525 119.914 -0.140 0.000 2.295 135 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 135 V C 2.319 178.361 176.094 -0.087 0.000 1.049 135 V CA 1.968 64.197 62.300 -0.119 0.000 1.024 135 V CB -0.644 31.064 31.823 -0.191 0.000 0.648 135 V HN 0.444 nan 8.190 nan 0.000 0.447 136 A N -0.593 122.165 122.820 -0.104 0.000 2.121 136 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 136 A C 2.061 179.608 177.584 -0.063 0.000 1.154 136 A CA 0.975 52.961 52.037 -0.085 0.000 0.679 136 A CB -0.247 18.685 19.000 -0.113 0.000 0.795 136 A HN 0.410 nan 8.150 nan 0.000 0.458 137 R N -1.296 119.166 120.500 -0.064 0.000 2.362 137 R HA 0.196 4.535 4.340 -0.002 0.000 0.227 137 R C 1.130 177.410 176.300 -0.033 0.000 0.905 137 R CA 0.524 56.595 56.100 -0.048 0.000 1.067 137 R CB -0.569 29.698 30.300 -0.053 0.000 1.078 137 R HN 0.744 nan 8.270 nan 0.000 0.516 138 G N 1.267 110.048 108.800 -0.031 0.000 2.160 138 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.251 138 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.251 138 G C 0.197 175.089 174.900 -0.012 0.000 1.008 138 G CA 0.311 45.400 45.100 -0.018 0.000 0.724 138 G HN 0.146 nan 8.290 nan 0.000 0.514 139 V N 0.923 120.828 119.914 -0.015 0.000 2.585 139 V HA 0.207 4.326 4.120 -0.002 0.000 0.296 139 V C 0.882 176.978 176.094 0.004 0.000 1.035 139 V CA 0.124 62.420 62.300 -0.007 0.000 1.084 139 V CB 1.443 33.261 31.823 -0.008 0.000 0.953 139 V HN 0.415 nan 8.190 nan 0.000 0.483 140 D N 4.154 124.557 120.400 0.005 0.000 2.383 140 D HA 0.051 4.689 4.640 -0.002 0.000 0.245 140 D C 1.159 177.467 176.300 0.013 0.000 1.263 140 D CA 0.142 54.148 54.000 0.009 0.000 0.936 140 D CB 0.646 41.450 40.800 0.006 0.000 1.053 140 D HN 0.651 nan 8.370 nan 0.000 0.507 141 E N 1.097 121.311 120.200 0.022 0.000 2.409 141 E HA -0.125 4.224 4.350 -0.002 0.000 0.198 141 E C 1.573 178.182 176.600 0.015 0.000 1.024 141 E CA 0.541 56.956 56.400 0.026 0.000 0.861 141 E CB 0.223 29.953 29.700 0.051 0.000 0.788 141 E HN 0.493 nan 8.360 nan 0.000 0.521 142 S N 0.043 115.750 115.700 0.012 0.000 2.527 142 S HA 0.066 4.535 4.470 -0.002 0.000 0.222 142 S C 1.674 176.277 174.600 0.005 0.000 0.985 142 S CA 0.011 58.214 58.200 0.006 0.000 0.921 142 S CB 0.276 63.479 63.200 0.006 0.000 0.772 142 S HN 0.083 nan 8.310 nan 0.000 0.529 143 R N 1.102 121.606 120.500 0.006 0.000 2.397 143 R HA 0.306 4.644 4.340 -0.002 0.000 0.241 143 R C 0.298 176.602 176.300 0.005 0.000 0.914 143 R CA 0.299 56.402 56.100 0.004 0.000 1.071 143 R CB 1.031 31.333 30.300 0.003 0.000 1.116 143 R HN 0.543 nan 8.270 nan 0.000 0.524 144 V N -0.992 118.927 119.914 0.007 0.000 2.919 144 V HA 0.449 4.568 4.120 -0.002 0.000 0.316 144 V C -0.266 175.834 176.094 0.010 0.000 1.077 144 V CA -1.192 61.114 62.300 0.009 0.000 0.977 144 V CB 2.019 33.849 31.823 0.011 0.000 1.039 144 V HN 0.011 nan 8.190 nan 0.000 0.441 145 D N 2.309 122.717 120.400 0.013 0.000 2.507 145 D HA 0.558 5.197 4.640 -0.002 0.000 0.280 145 D C 1.234 177.545 176.300 0.019 0.000 1.219 145 D CA 0.018 54.027 54.000 0.015 0.000 1.085 145 D CB 0.815 41.624 40.800 0.016 0.000 1.134 145 D HN 0.776 nan 8.370 nan 0.000 0.583 146 A N -0.653 122.181 122.820 0.023 0.000 2.019 146 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 146 A C 1.459 179.074 177.584 0.051 0.000 1.164 146 A CA 1.489 53.546 52.037 0.033 0.000 0.644 146 A CB -1.086 17.938 19.000 0.039 0.000 0.805 146 A HN 0.634 nan 8.150 nan 0.000 0.449 147 N N -1.411 117.320 118.700 0.052 0.000 2.280 147 N HA 0.349 5.088 4.740 -0.002 0.000 0.192 147 N C 0.913 176.455 175.510 0.053 0.000 1.109 147 N CA 0.657 53.747 53.050 0.067 0.000 0.855 147 N CB 0.531 39.058 38.487 0.065 0.000 0.974 147 N HN 0.536 nan 8.380 nan 0.000 0.482 148 G N -0.295 108.526 108.800 0.036 0.000 2.159 148 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.256 148 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.256 148 G C 0.242 175.155 174.900 0.021 0.000 0.977 148 G CA 0.176 45.292 45.100 0.026 0.000 0.652 148 G HN 0.565 nan 8.290 nan 0.000 0.531 149 A N 0.184 123.019 122.820 0.025 0.000 2.271 149 A HA 0.804 5.123 4.320 -0.002 0.000 0.288 149 A C -1.848 175.745 177.584 0.014 0.000 1.094 149 A CA -1.219 50.830 52.037 0.020 0.000 0.828 149 A CB 0.492 19.509 19.000 0.028 0.000 1.091 149 A HN 0.132 nan 8.150 nan 0.000 0.493 150 P HA 0.057 nan 4.420 nan 0.000 0.264 150 P C 0.582 177.887 177.300 0.009 0.000 1.183 150 P CA 0.147 63.251 63.100 0.006 0.000 0.763 150 P CB 0.413 32.114 31.700 0.003 0.000 0.807 151 R N 1.957 122.461 120.500 0.007 0.000 2.092 151 R HA -0.037 4.302 4.340 -0.002 0.000 0.231 151 R C 0.256 176.559 176.300 0.006 0.000 1.119 151 R CA 1.041 57.145 56.100 0.007 0.000 0.970 151 R CB -0.128 30.175 30.300 0.005 0.000 0.864 151 R HN 0.582 nan 8.270 nan 0.000 0.440 152 S N 1.619 117.322 115.700 0.005 0.000 2.439 152 S HA 0.037 4.506 4.470 -0.002 0.000 0.282 152 S C 0.916 175.520 174.600 0.006 0.000 1.170 152 S CA -0.704 57.499 58.200 0.005 0.000 1.054 152 S CB 1.636 64.838 63.200 0.003 0.000 0.956 152 S HN 0.287 nan 8.310 nan 0.000 0.490 153 E N 4.110 124.315 120.200 0.008 0.000 2.267 153 E HA -0.150 4.199 4.350 -0.002 0.000 0.197 153 E C 1.422 178.028 176.600 0.009 0.000 0.998 153 E CA 1.629 58.035 56.400 0.011 0.000 0.830 153 E CB -0.975 28.733 29.700 0.012 0.000 0.751 153 E HN 0.801 nan 8.360 nan 0.000 0.491 154 G N 0.696 109.500 108.800 0.006 0.000 2.511 154 G HA2 -0.183 3.775 3.960 -0.002 0.000 0.217 154 G HA3 -0.183 3.775 3.960 -0.002 0.000 0.217 154 G C 0.774 175.675 174.900 0.002 0.000 1.133 154 G CA 0.596 45.699 45.100 0.004 0.000 0.792 154 G HN 0.277 nan 8.290 nan 0.000 0.539 155 D N 0.315 120.715 120.400 0.000 0.000 2.349 155 D HA 0.348 4.986 4.640 -0.002 0.000 0.215 155 D C 1.522 177.819 176.300 -0.006 0.000 1.016 155 D CA 0.199 54.197 54.000 -0.004 0.000 0.870 155 D CB 0.372 41.169 40.800 -0.004 0.000 0.917 155 D HN 0.333 nan 8.370 nan 0.000 0.524 156 A N 1.617 124.437 122.820 0.000 0.000 2.498 156 A HA 0.327 4.646 4.320 -0.002 0.000 0.239 156 A C -1.891 175.690 177.584 -0.005 0.000 1.068 156 A CA -0.974 51.064 52.037 0.002 0.000 0.766 156 A CB -0.112 18.897 19.000 0.015 0.000 1.003 156 A HN -0.021 nan 8.150 nan 0.000 0.497 157 P HA 0.077 nan 4.420 nan 0.000 0.269 157 P C -0.308 176.988 177.300 -0.007 0.000 1.211 157 P CA -0.114 62.968 63.100 -0.030 0.000 0.781 157 P CB 0.366 32.034 31.700 -0.054 0.000 0.877 158 K N 0.608 121.003 120.400 -0.009 0.000 2.440 158 K HA 0.192 4.511 4.320 -0.002 0.000 0.270 158 K C 0.824 177.440 176.600 0.027 0.000 0.980 158 K CA -0.011 56.281 56.287 0.009 0.000 0.953 158 K CB 0.102 32.608 32.500 0.010 0.000 0.925 158 K HN 0.365 nan 8.250 nan 0.000 0.497 159 A N 2.358 125.198 122.820 0.033 0.000 2.014 159 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 159 A C 0.172 177.778 177.584 0.037 0.000 1.163 159 A CA 1.027 53.090 52.037 0.044 0.000 0.652 159 A CB -0.185 18.832 19.000 0.028 0.000 0.808 159 A HN 0.867 nan 8.150 nan 0.000 0.449 160 E N -2.993 117.224 120.200 0.029 0.000 2.392 160 E HA 0.533 4.882 4.350 -0.002 0.000 0.269 160 E C -0.117 176.518 176.600 0.057 0.000 0.924 160 E CA -0.004 56.411 56.400 0.025 0.000 0.784 160 E CB 1.905 31.600 29.700 -0.008 0.000 1.292 160 E HN 0.823 nan 8.360 nan 0.000 0.447 161 G N 0.624 109.471 108.800 0.079 0.000 2.733 161 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.686 161 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.686 161 G C -1.049 173.943 174.900 0.154 0.000 1.373 161 G CA -0.477 44.693 45.100 0.116 0.000 0.838 161 G HN 0.586 nan 8.290 nan 0.000 0.588 162 W N 2.628 123.934 121.300 0.010 0.000 2.314 162 W HA 0.481 5.140 4.660 -0.001 0.000 0.339 162 W C 1.008 177.517 176.519 -0.016 0.000 1.293 162 W CA 0.564 57.907 57.345 -0.004 0.000 1.288 162 W CB 0.201 29.653 29.460 -0.014 0.000 1.186 162 W HN 0.713 nan 8.180 nan 0.000 0.566 163 I N 3.491 123.542 120.570 -0.866 0.000 2.689 163 I HA 0.464 4.633 4.170 -0.002 0.000 0.299 163 I C -0.401 174.668 176.117 -1.747 0.000 1.059 163 I CA -1.470 59.244 61.300 -0.978 0.000 1.055 163 I CB 1.862 39.574 38.000 -0.480 0.000 1.243 163 I HN 0.364 nan 8.210 nan 0.000 0.425 164 K N 3.748 123.340 120.400 -1.346 0.000 2.237 164 K HA 0.221 4.540 4.320 -0.002 0.000 0.270 164 K C -0.636 175.577 176.600 -0.646 0.000 1.015 164 K CA -0.440 55.218 56.287 -1.049 0.000 0.949 164 K CB 0.606 32.747 32.500 -0.598 0.000 0.976 164 K HN 0.631 nan 8.250 nan 0.000 0.472 165 Y N 0.942 121.082 120.300 -0.267 0.000 2.607 165 Y HA -0.014 4.535 4.550 -0.002 0.000 0.348 165 Y C 0.254 176.078 175.900 -0.126 0.000 1.261 165 Y CA -0.118 57.879 58.100 -0.173 0.000 1.480 165 Y CB 0.215 38.602 38.460 -0.123 0.000 1.358 165 Y HN 0.691 nan 8.280 nan 0.000 0.630 166 N N -0.103 118.635 118.700 0.063 0.000 2.528 166 N HA 0.004 4.743 4.740 -0.002 0.000 0.266 166 N C -1.015 174.513 175.510 0.029 0.000 1.528 166 N CA 0.404 53.463 53.050 0.015 0.000 0.959 166 N CB 0.096 38.544 38.487 -0.065 0.000 1.430 166 N HN 0.749 nan 8.380 nan 0.000 0.511 167 S N 0.505 116.238 115.700 0.055 0.000 3.641 167 S HA -0.184 4.284 4.470 -0.002 0.000 0.346 167 S C 0.121 174.717 174.600 -0.008 0.000 1.074 167 S CA 0.679 58.884 58.200 0.008 0.000 1.026 167 S CB -1.128 62.076 63.200 0.007 0.000 0.908 167 S HN 0.535 nan 8.310 nan 0.000 0.479 168 R N 0.129 120.624 120.500 -0.007 0.000 2.490 168 R HA 0.512 4.851 4.340 -0.002 0.000 0.278 168 R C -0.157 176.137 176.300 -0.009 0.000 1.069 168 R CA -0.395 55.699 56.100 -0.009 0.000 1.080 168 R CB 0.863 31.157 30.300 -0.011 0.000 1.030 168 R HN 0.137 nan 8.270 nan 0.000 0.491 169 V N 5.183 125.095 119.914 -0.004 0.000 2.340 169 V HA 0.251 4.370 4.120 -0.002 0.000 0.277 169 V C -0.392 175.715 176.094 0.021 0.000 1.017 169 V CA -0.645 61.657 62.300 0.002 0.000 0.820 169 V CB 1.075 32.886 31.823 -0.020 0.000 1.028 169 V HN 0.552 nan 8.190 nan 0.000 0.436 170 I N 4.069 124.663 120.570 0.041 0.000 2.385 170 I HA 0.658 4.827 4.170 -0.002 0.000 0.294 170 I C 0.447 176.624 176.117 0.099 0.000 0.988 170 I CA 0.023 61.360 61.300 0.062 0.000 1.265 170 I CB 1.792 39.828 38.000 0.061 0.000 1.388 170 I HN 0.705 nan 8.210 nan 0.000 0.480 171 S N 2.876 118.647 115.700 0.118 0.000 2.540 171 S HA 0.749 5.218 4.470 -0.002 0.000 0.275 171 S C -0.194 174.539 174.600 0.223 0.000 1.123 171 S CA -0.863 57.452 58.200 0.192 0.000 0.907 171 S CB 1.657 64.946 63.200 0.149 0.000 1.081 171 S HN 0.859 nan 8.310 nan 0.000 0.476 172 G N 1.049 110.015 108.800 0.276 0.000 2.594 172 G HA2 0.438 4.397 3.960 -0.002 0.000 0.243 172 G HA3 0.438 4.397 3.960 -0.002 0.000 0.243 172 G C -0.253 174.787 174.900 0.233 0.000 1.229 172 G CA -0.443 44.769 45.100 0.187 0.000 0.843 172 G HN 0.779 nan 8.290 nan 0.000 0.578 173 T N 1.692 116.316 114.554 0.118 0.000 2.752 173 T HA 0.140 4.489 4.350 -0.002 0.000 0.295 173 T C 0.047 174.790 174.700 0.070 0.000 0.923 173 T CA -0.013 62.159 62.100 0.121 0.000 1.112 173 T CB 0.267 69.161 68.868 0.044 0.000 0.884 173 T HN 0.296 nan 8.240 nan 0.000 0.525 174 F N 2.956 122.896 119.950 -0.017 0.000 2.578 174 F HA 0.379 4.905 4.527 -0.002 0.000 0.376 174 F C 1.464 177.195 175.800 -0.114 0.000 1.085 174 F CA 1.126 59.024 58.000 -0.171 0.000 1.260 174 F CB 0.045 38.990 39.000 -0.091 0.000 1.095 174 F HN 0.819 nan 8.300 nan 0.000 0.573 175 G N 2.911 111.276 108.800 -0.725 0.000 2.199 175 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.254 175 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.254 175 G C 0.178 174.912 174.900 -0.277 0.000 0.982 175 G CA 0.146 44.960 45.100 -0.476 0.000 0.632 175 G HN 0.693 nan 8.290 nan 0.000 0.529 176 N N -0.179 118.387 118.700 -0.224 0.000 2.434 176 N HA 0.521 5.260 4.740 -0.002 0.000 0.266 176 N C 0.431 175.832 175.510 -0.181 0.000 1.223 176 N CA -0.616 52.338 53.050 -0.160 0.000 0.972 176 N CB 0.480 38.902 38.487 -0.107 0.000 1.207 176 N HN 0.438 nan 8.380 nan 0.000 0.525 177 R N 1.122 121.537 120.500 -0.141 0.000 2.347 177 R HA 0.065 4.404 4.340 -0.002 0.000 0.304 177 R C -0.603 175.627 176.300 -0.117 0.000 1.072 177 R CA -0.176 55.846 56.100 -0.130 0.000 0.980 177 R CB 0.304 30.544 30.300 -0.099 0.000 0.986 177 R HN 0.360 nan 8.270 nan 0.000 0.448 178 Q N 3.396 123.123 119.800 -0.122 0.000 3.207 178 Q HA 0.150 4.488 4.340 -0.002 0.000 0.335 178 Q C 0.007 175.984 176.000 -0.039 0.000 1.374 178 Q CA -0.130 55.615 55.803 -0.097 0.000 1.023 178 Q CB 1.079 29.727 28.738 -0.149 0.000 1.576 178 Q HN 0.809 nan 8.270 nan 0.000 0.515 179 G N 1.232 110.022 108.800 -0.017 0.000 2.265 179 G HA2 0.197 4.155 3.960 -0.002 0.000 0.240 179 G HA3 0.197 4.155 3.960 -0.002 0.000 0.240 179 G C -0.650 174.360 174.900 0.184 0.000 1.270 179 G CA -0.050 45.094 45.100 0.074 0.000 0.901 179 G HN 0.387 nan 8.290 nan 0.000 0.507 180 L N 2.108 123.459 121.223 0.213 0.000 2.455 180 L HA 0.645 4.984 4.340 -0.002 0.000 0.264 180 L C -0.379 176.636 176.870 0.242 0.000 0.968 180 L CA -0.783 54.201 54.840 0.241 0.000 0.827 180 L CB 1.995 44.157 42.059 0.172 0.000 1.317 180 L HN 0.634 nan 8.230 nan 0.000 0.407 181 R N 4.496 125.165 120.500 0.281 0.000 2.480 181 R HA 0.601 4.940 4.340 -0.002 0.000 0.306 181 R C -1.755 174.766 176.300 0.369 0.000 0.958 181 R CA -0.594 55.665 56.100 0.264 0.000 0.861 181 R CB 2.170 32.564 30.300 0.156 0.000 1.171 181 R HN 0.521 nan 8.270 nan 0.000 0.445 182 F N 1.975 122.006 119.950 0.135 0.000 2.539 182 F HA 0.372 4.897 4.527 -0.002 0.000 0.318 182 F C -0.947 174.906 175.800 0.089 0.000 1.135 182 F CA -0.686 57.376 58.000 0.104 0.000 0.915 182 F CB 1.881 40.941 39.000 0.100 0.000 1.176 182 F HN 0.442 nan 8.300 nan 0.000 0.440 183 E N 3.383 123.225 120.200 -0.596 0.000 2.222 183 E HA 0.568 4.917 4.350 -0.002 0.000 0.267 183 E C -1.391 174.776 176.600 -0.723 0.000 0.884 183 E CA -1.017 55.098 56.400 -0.476 0.000 0.764 183 E CB 2.197 31.799 29.700 -0.164 0.000 1.169 183 E HN 0.459 nan 8.360 nan 0.000 0.413 184 S N 1.480 116.903 115.700 -0.461 0.000 2.540 184 S HA 0.153 4.621 4.470 -0.002 0.000 0.275 184 S C -0.033 174.530 174.600 -0.062 0.000 1.123 184 S CA -0.635 57.402 58.200 -0.273 0.000 0.907 184 S CB 1.218 64.279 63.200 -0.233 0.000 1.081 184 S HN 0.478 nan 8.310 nan 0.000 0.476 185 E N 1.821 122.037 120.200 0.026 0.000 2.502 185 E HA 0.213 4.562 4.350 -0.002 0.000 0.194 185 E C 0.657 177.288 176.600 0.051 0.000 1.062 185 E CA 0.565 56.993 56.400 0.046 0.000 0.867 185 E CB 0.332 30.077 29.700 0.075 0.000 0.888 185 E HN 0.868 nan 8.360 nan 0.000 0.510 186 G N 1.906 110.747 108.800 0.067 0.000 2.145 186 G HA2 0.034 3.993 3.960 -0.002 0.000 0.174 186 G HA3 0.034 3.993 3.960 -0.002 0.000 0.174 186 G C -2.561 172.419 174.900 0.132 0.000 1.726 186 G CA -0.825 44.321 45.100 0.077 0.000 1.080 186 G HN -0.176 nan 8.290 nan 0.000 0.606 187 P HA -0.021 nan 4.420 nan 0.000 0.219 187 P C 0.996 178.486 177.300 0.315 0.000 1.146 187 P CA 0.568 63.804 63.100 0.226 0.000 0.808 187 P CB 0.114 31.950 31.700 0.225 0.000 0.779 188 F N 0.164 120.175 119.950 0.101 0.000 2.943 188 F HA -0.195 4.330 4.527 -0.002 0.000 0.258 188 F C -0.530 175.383 175.800 0.189 0.000 0.995 188 F CA 0.172 58.251 58.000 0.132 0.000 0.896 188 F CB -2.730 36.404 39.000 0.224 0.000 0.821 188 F HN -0.145 nan 8.300 nan 0.000 0.828 189 T N 2.359 116.983 114.554 0.117 0.000 2.853 189 T HA 0.263 4.612 4.350 -0.002 0.000 0.298 189 T C -0.018 174.530 174.700 -0.254 0.000 0.978 189 T CA 0.360 62.457 62.100 -0.005 0.000 1.152 189 T CB 0.448 69.289 68.868 -0.044 0.000 0.914 189 T HN 0.328 nan 8.240 nan 0.000 0.539 190 H N 1.562 120.441 119.070 -0.319 0.000 2.573 190 H HA 0.603 5.158 4.556 -0.002 0.000 0.351 190 H C -0.086 174.940 175.328 -0.503 0.000 1.163 190 H CA -0.935 54.805 56.048 -0.514 0.000 1.205 190 H CB 1.184 30.410 29.762 -0.893 0.000 1.605 190 H HN 0.313 nan 8.280 nan 0.000 0.525 191 M N 3.179 122.574 119.600 -0.343 0.000 2.106 191 M HA 0.317 4.796 4.480 -0.002 0.000 0.288 191 M C -2.083 174.185 176.300 -0.054 0.000 0.941 191 M CA -0.674 54.500 55.300 -0.210 0.000 0.934 191 M CB 0.342 32.897 32.600 -0.076 0.000 1.551 191 M HN 0.431 nan 8.290 nan 0.000 0.437 192 F N 2.524 122.478 119.950 0.006 0.000 2.482 192 F HA 0.467 4.992 4.527 -0.002 0.000 0.331 192 F C 0.176 175.977 175.800 0.002 0.000 1.115 192 F CA -1.258 56.742 58.000 0.001 0.000 0.955 192 F CB 1.141 40.135 39.000 -0.009 0.000 1.136 192 F HN 0.384 nan 8.300 nan 0.000 0.452 193 D N 3.921 124.447 120.400 0.210 0.000 2.280 193 D HA 0.505 5.144 4.640 -0.002 0.000 0.243 193 D C 0.227 176.594 176.300 0.111 0.000 1.129 193 D CA 0.174 54.252 54.000 0.130 0.000 0.848 193 D CB 1.413 42.276 40.800 0.106 0.000 1.107 193 D HN 0.302 nan 8.370 nan 0.000 0.471 194 I N 0.000 120.634 120.570 0.107 0.000 2.984 194 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 194 I CA 0.000 61.363 61.300 0.106 0.000 1.566 194 I CB 0.000 38.073 38.000 0.122 0.000 1.214 194 I HN 0.000 nan 8.210 nan 0.000 0.494