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 2dre_1_D DATA FIRST_RESID 3 DATA SEQUENCE DEEPVKDTNG NPLKIETRYF IQPASDNNGG GLVPANVDLS HLcPLGIVRT DATA SEQUENCE SLPYQPGLPV TISTPSSSEG NDVLTNTNIA ITFDAPIWLc PSSKTWTVDS DATA SEQUENCE SSEEKYIITG GDPKSGESFF RIEKYGNGKN TYKLVRYDNG EGKSVGSTKS DATA SEQUENCE LWGPALVLND DDDSDENAFP IKFREVD 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.286 176.300 -0.024 0.000 2.045 3 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 3 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 4 E N 0.199 120.391 120.200 -0.014 0.000 2.572 4 E HA 0.155 4.505 4.350 -0.001 0.000 0.220 4 E C 0.131 176.723 176.600 -0.014 0.000 0.945 4 E CA -0.171 56.217 56.400 -0.020 0.000 1.070 4 E CB 0.681 30.370 29.700 -0.017 0.000 1.090 4 E HN -0.013 nan 8.360 nan 0.000 0.506 5 E N 4.532 124.733 120.200 0.002 0.000 2.104 5 E HA 0.130 4.479 4.350 -0.001 0.000 0.278 5 E C -2.180 174.425 176.600 0.008 0.000 1.127 5 E CA -2.271 54.138 56.400 0.014 0.000 0.897 5 E CB 0.675 30.397 29.700 0.037 0.000 1.043 5 E HN 0.172 nan 8.360 nan 0.000 0.410 6 P HA -0.081 nan 4.420 nan 0.000 0.264 6 P C -0.032 177.231 177.300 -0.062 0.000 1.183 6 P CA 0.086 63.151 63.100 -0.059 0.000 0.763 6 P CB 0.664 32.330 31.700 -0.055 0.000 0.807 7 V N 4.570 124.367 119.914 -0.194 0.000 2.811 7 V HA 0.086 4.205 4.120 -0.001 0.000 0.302 7 V C 1.002 176.936 176.094 -0.267 0.000 1.063 7 V CA 0.329 62.411 62.300 -0.362 0.000 1.088 7 V CB -0.098 31.241 31.823 -0.807 0.000 0.982 7 V HN 0.519 nan 8.190 nan 0.000 0.485 8 K N 2.317 122.665 120.400 -0.086 0.000 2.318 8 K HA 0.495 4.815 4.320 -0.001 0.000 0.249 8 K C -0.754 175.863 176.600 0.028 0.000 0.942 8 K CA -0.896 55.386 56.287 -0.010 0.000 0.808 8 K CB 1.829 34.394 32.500 0.109 0.000 1.189 8 K HN 0.826 nan 8.250 nan 0.000 0.428 9 D N -0.433 119.971 120.400 0.006 0.000 2.376 9 D HA -0.071 4.569 4.640 -0.001 0.000 0.268 9 D C 1.137 177.541 176.300 0.173 0.000 1.252 9 D CA -0.265 53.797 54.000 0.104 0.000 1.041 9 D CB -0.045 40.845 40.800 0.151 0.000 1.109 9 D HN 0.572 nan 8.370 nan 0.000 0.552 10 T N -3.590 111.078 114.554 0.190 0.000 3.051 10 T HA -0.078 4.271 4.350 -0.001 0.000 0.269 10 T C 0.830 175.602 174.700 0.120 0.000 1.127 10 T CA 0.508 62.702 62.100 0.156 0.000 1.107 10 T CB -0.433 68.528 68.868 0.154 0.000 0.898 10 T HN 0.295 nan 8.240 nan 0.000 0.517 11 N N 0.780 119.550 118.700 0.116 0.000 2.236 11 N HA 0.236 4.975 4.740 -0.001 0.000 0.196 11 N C 1.531 177.086 175.510 0.075 0.000 1.114 11 N CA 0.716 53.819 53.050 0.089 0.000 0.859 11 N CB 0.612 39.151 38.487 0.087 0.000 0.982 11 N HN 0.666 nan 8.380 nan 0.000 0.493 12 G N 0.739 109.590 108.800 0.084 0.000 2.176 12 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.253 12 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.253 12 G C 0.011 174.944 174.900 0.054 0.000 0.979 12 G CA -0.268 44.873 45.100 0.069 0.000 0.641 12 G HN 0.276 nan 8.290 nan 0.000 0.530 13 N N 1.776 120.509 118.700 0.055 0.000 2.513 13 N HA 0.447 5.186 4.740 -0.001 0.000 0.274 13 N C -2.435 173.082 175.510 0.011 0.000 1.189 13 N CA -1.195 51.878 53.050 0.039 0.000 0.975 13 N CB 1.146 39.666 38.487 0.054 0.000 1.157 13 N HN 0.180 nan 8.380 nan 0.000 0.465 14 P HA 0.077 nan 4.420 nan 0.000 0.268 14 P C -0.037 177.211 177.300 -0.088 0.000 1.204 14 P CA 0.026 63.092 63.100 -0.057 0.000 0.768 14 P CB 0.707 32.382 31.700 -0.041 0.000 0.842 15 L N 3.586 124.675 121.223 -0.224 0.000 2.426 15 L HA 0.206 4.545 4.340 -0.001 0.000 0.271 15 L C 1.179 177.969 176.870 -0.133 0.000 1.169 15 L CA 0.284 54.931 54.840 -0.321 0.000 0.836 15 L CB 0.075 41.714 42.059 -0.700 0.000 1.112 15 L HN 0.303 nan 8.230 nan 0.000 0.465 16 K N 3.723 124.149 120.400 0.044 0.000 2.375 16 K HA 0.514 4.833 4.320 -0.001 0.000 0.249 16 K C -0.373 176.267 176.600 0.068 0.000 0.942 16 K CA -0.790 55.519 56.287 0.037 0.000 0.806 16 K CB 2.885 35.415 32.500 0.050 0.000 1.227 16 K HN 0.513 nan 8.250 nan 0.000 0.430 17 I N -1.701 118.869 120.570 0.000 0.000 3.269 17 I HA 0.092 4.261 4.170 -0.001 0.000 0.287 17 I C 0.492 176.606 176.117 -0.005 0.000 1.152 17 I CA -0.096 61.200 61.300 -0.007 0.000 1.263 17 I CB 0.306 38.286 38.000 -0.033 0.000 1.439 17 I HN 0.796 nan 8.210 nan 0.000 0.637 18 E N -0.379 119.809 120.200 -0.020 0.000 2.971 18 E HA -0.206 4.143 4.350 -0.001 0.000 0.271 18 E C -0.722 175.839 176.600 -0.065 0.000 1.053 18 E CA 1.033 57.410 56.400 -0.038 0.000 0.817 18 E CB -0.900 28.779 29.700 -0.035 0.000 1.410 18 E HN 0.848 nan 8.360 nan 0.000 0.445 19 T N 0.178 114.690 114.554 -0.070 0.000 2.841 19 T HA 0.420 4.769 4.350 -0.001 0.000 0.283 19 T C -0.196 174.278 174.700 -0.376 0.000 1.000 19 T CA -0.777 61.191 62.100 -0.219 0.000 0.977 19 T CB 1.393 70.122 68.868 -0.232 0.000 0.979 19 T HN 0.057 nan 8.240 nan 0.000 0.446 20 R N 2.235 122.460 120.500 -0.459 0.000 2.389 20 R HA 0.477 4.817 4.340 -0.001 0.000 0.295 20 R C -1.074 174.803 176.300 -0.705 0.000 1.075 20 R CA -0.228 55.616 56.100 -0.427 0.000 1.005 20 R CB 0.476 30.582 30.300 -0.323 0.000 0.987 20 R HN 0.613 nan 8.270 nan 0.000 0.452 21 Y N 1.128 121.342 120.300 -0.144 0.000 2.562 21 Y HA 0.343 4.893 4.550 -0.001 0.000 0.345 21 Y C -0.444 175.402 175.900 -0.089 0.000 1.045 21 Y CA -0.964 57.076 58.100 -0.100 0.000 1.028 21 Y CB 1.643 40.168 38.460 0.108 0.000 1.297 21 Y HN 0.380 nan 8.280 nan 0.000 0.463 22 F N 2.841 122.945 119.950 0.257 0.000 2.410 22 F HA 0.459 4.985 4.527 -0.002 0.000 0.349 22 F C 0.029 175.892 175.800 0.105 0.000 1.117 22 F CA -0.564 57.538 58.000 0.171 0.000 1.104 22 F CB 0.772 39.852 39.000 0.133 0.000 1.122 22 F HN 0.179 nan 8.300 nan 0.000 0.483 23 I N 4.433 125.148 120.570 0.242 0.000 2.291 23 I HA 0.162 4.331 4.170 -0.001 0.000 0.292 23 I C -0.498 175.670 176.117 0.085 0.000 1.064 23 I CA -0.163 61.124 61.300 -0.022 0.000 1.269 23 I CB 0.472 38.416 38.000 -0.094 0.000 1.418 23 I HN 0.577 nan 8.210 nan 0.000 0.485 24 Q N 7.667 127.488 119.800 0.035 0.000 2.309 24 Q HA 0.438 4.777 4.340 -0.001 0.000 0.264 24 Q C -2.471 173.537 176.000 0.012 0.000 1.008 24 Q CA -2.116 53.721 55.803 0.057 0.000 0.853 24 Q CB 1.684 30.451 28.738 0.049 0.000 1.314 24 Q HN 0.306 nan 8.270 nan 0.000 0.448 25 P HA -0.069 nan 4.420 nan 0.000 0.265 25 P C -0.446 176.750 177.300 -0.173 0.000 1.193 25 P CA 0.378 63.398 63.100 -0.133 0.000 0.765 25 P CB 0.775 32.423 31.700 -0.087 0.000 0.823 26 A N 2.545 125.206 122.820 -0.265 0.000 2.021 26 A HA -0.006 4.314 4.320 -0.001 0.000 0.216 26 A C 1.775 179.243 177.584 -0.193 0.000 1.163 26 A CA 1.099 53.026 52.037 -0.184 0.000 0.676 26 A CB -0.713 18.169 19.000 -0.197 0.000 0.818 26 A HN 0.544 nan 8.150 nan 0.000 0.453 27 S N 0.145 115.661 115.700 -0.308 0.000 2.278 27 S HA 0.024 4.493 4.470 -0.001 0.000 0.218 27 S C -0.240 174.274 174.600 -0.144 0.000 1.345 27 S CA -0.221 57.833 58.200 -0.242 0.000 1.006 27 S CB -0.387 62.601 63.200 -0.354 0.000 0.811 27 S HN 0.477 nan 8.310 nan 0.000 0.459 28 D N 2.181 122.515 120.400 -0.111 0.000 2.899 28 D HA -0.063 4.577 4.640 -0.001 0.000 0.254 28 D C -0.064 176.206 176.300 -0.050 0.000 1.320 28 D CA 0.572 54.538 54.000 -0.057 0.000 0.929 28 D CB -1.089 39.694 40.800 -0.028 0.000 1.148 28 D HN 0.565 nan 8.370 nan 0.000 0.571 29 N N 1.393 120.066 118.700 -0.046 0.000 3.178 29 N HA 0.043 4.782 4.740 -0.001 0.000 0.300 29 N C -0.097 175.381 175.510 -0.054 0.000 1.242 29 N CA -0.317 52.704 53.050 -0.048 0.000 1.192 29 N CB -0.058 38.406 38.487 -0.037 0.000 1.463 29 N HN 0.196 nan 8.380 nan 0.000 0.539 30 N N 0.162 118.829 118.700 -0.054 0.000 2.545 30 N HA 0.246 4.985 4.740 -0.001 0.000 0.283 30 N C -0.800 174.668 175.510 -0.069 0.000 1.596 30 N CA -0.504 52.509 53.050 -0.062 0.000 0.862 30 N CB 0.913 39.379 38.487 -0.035 0.000 1.422 30 N HN 0.564 nan 8.380 nan 0.000 0.489 31 G N -1.744 107.003 108.800 -0.087 0.000 2.490 31 G HA2 0.521 4.480 3.960 -0.001 0.000 0.308 31 G HA3 0.521 4.480 3.960 -0.001 0.000 0.308 31 G C -0.596 174.247 174.900 -0.096 0.000 1.286 31 G CA -0.207 44.845 45.100 -0.080 0.000 0.825 31 G HN 0.157 nan 8.290 nan 0.000 0.479 32 G N -1.295 107.464 108.800 -0.068 0.000 3.039 32 G HA2 0.709 4.669 3.960 -0.001 0.000 0.159 32 G HA3 0.709 4.669 3.960 -0.001 0.000 0.159 32 G C 0.586 175.474 174.900 -0.019 0.000 1.284 32 G CA 0.353 45.411 45.100 -0.069 0.000 0.996 32 G HN 1.303 nan 8.290 nan 0.000 0.592 33 G N -1.417 107.367 108.800 -0.026 0.000 2.535 33 G HA2 0.475 4.434 3.960 -0.001 0.000 0.282 33 G HA3 0.475 4.434 3.960 -0.001 0.000 0.282 33 G C -0.314 174.644 174.900 0.095 0.000 1.350 33 G CA -0.786 44.338 45.100 0.040 0.000 1.039 33 G HN 0.483 nan 8.290 nan 0.000 0.509 34 L N 0.114 121.443 121.223 0.176 0.000 2.326 34 L HA 0.535 4.874 4.340 -0.001 0.000 0.278 34 L C 0.304 177.328 176.870 0.256 0.000 1.092 34 L CA -0.606 54.357 54.840 0.206 0.000 0.810 34 L CB 1.165 43.392 42.059 0.280 0.000 1.153 34 L HN 0.409 nan 8.230 nan 0.000 0.439 35 V N 1.294 121.291 119.914 0.139 0.000 3.159 35 V HA 0.692 4.812 4.120 -0.001 0.000 0.308 35 V C -2.860 173.173 176.094 -0.102 0.000 1.190 35 V CA -2.431 59.865 62.300 -0.006 0.000 1.037 35 V CB 2.094 33.863 31.823 -0.090 0.000 1.060 35 V HN 0.468 nan 8.190 nan 0.000 0.437 36 P HA 0.796 nan 4.420 nan 0.000 0.282 36 P C -0.801 176.346 177.300 -0.254 0.000 1.249 36 P CA -0.036 62.910 63.100 -0.257 0.000 0.806 36 P CB 1.466 32.943 31.700 -0.370 0.000 0.984 37 A N 1.883 124.589 122.820 -0.189 0.000 2.590 37 A HA 0.462 4.782 4.320 -0.001 0.000 0.294 37 A C -1.205 176.344 177.584 -0.058 0.000 1.046 37 A CA -0.804 51.120 52.037 -0.189 0.000 0.684 37 A CB 0.795 19.656 19.000 -0.231 0.000 1.279 37 A HN 0.627 nan 8.150 nan 0.000 0.415 38 N N 1.165 119.891 118.700 0.043 0.000 2.520 38 N HA 0.190 4.929 4.740 -0.001 0.000 0.273 38 N C 1.214 176.736 175.510 0.021 0.000 1.155 38 N CA 0.259 53.329 53.050 0.033 0.000 0.967 38 N CB 1.427 39.953 38.487 0.065 0.000 1.092 38 N HN 1.236 nan 8.380 nan 0.000 0.457 39 V N -1.162 118.651 119.914 -0.168 0.000 2.548 39 V HA -0.053 4.066 4.120 -0.001 0.000 0.249 39 V C 0.212 176.171 176.094 -0.225 0.000 1.055 39 V CA 1.547 63.633 62.300 -0.357 0.000 1.065 39 V CB -1.135 30.107 31.823 -0.968 0.000 0.681 39 V HN 0.887 nan 8.190 nan 0.000 0.462 40 D N -1.971 118.346 120.400 -0.138 0.000 2.643 40 D HA 0.307 4.946 4.640 -0.001 0.000 0.283 40 D C 0.035 176.304 176.300 -0.053 0.000 1.242 40 D CA -0.715 53.232 54.000 -0.088 0.000 0.863 40 D CB 0.695 41.471 40.800 -0.041 0.000 1.382 40 D HN -0.032 nan 8.370 nan 0.000 0.444 41 L N 0.561 121.748 121.223 -0.061 0.000 2.645 41 L HA 0.085 4.424 4.340 -0.001 0.000 0.235 41 L C 1.692 178.541 176.870 -0.034 0.000 1.150 41 L CA 0.669 55.478 54.840 -0.053 0.000 0.911 41 L CB -0.578 41.437 42.059 -0.075 0.000 1.077 41 L HN 0.523 nan 8.230 nan 0.000 0.438 42 S N -2.058 113.645 115.700 0.004 0.000 2.439 42 S HA -0.005 4.464 4.470 -0.001 0.000 0.224 42 S C 0.484 175.059 174.600 -0.041 0.000 1.029 42 S CA 0.148 58.362 58.200 0.024 0.000 0.946 42 S CB 0.027 63.301 63.200 0.124 0.000 0.797 42 S HN 0.434 nan 8.310 nan 0.000 0.504 43 H N -1.028 118.028 119.070 -0.024 0.000 2.954 43 H HA 0.525 5.081 4.556 -0.000 0.000 0.361 43 H C -0.037 175.273 175.328 -0.029 0.000 1.122 43 H CA -0.611 55.425 56.048 -0.021 0.000 1.217 43 H CB 1.733 31.487 29.762 -0.013 0.000 1.776 43 H HN -0.010 nan 8.280 nan 0.000 0.533 44 L N 0.577 121.832 121.223 0.054 0.000 2.513 44 L HA 0.290 4.629 4.340 -0.001 0.000 0.222 44 L C -0.219 176.656 176.870 0.009 0.000 1.096 44 L CA 0.589 55.437 54.840 0.014 0.000 0.857 44 L CB 0.533 42.579 42.059 -0.022 0.000 1.026 44 L HN 0.428 nan 8.230 nan 0.000 0.469 45 c N -0.125 118.518 118.600 0.072 0.000 2.609 45 c HA 0.490 5.059 4.570 -0.001 0.000 0.313 45 c C -1.905 172.254 174.090 0.115 0.000 1.175 45 c CA -1.224 55.144 56.329 0.066 0.000 1.434 45 c CB 2.069 44.612 42.510 0.054 0.000 2.005 45 c HN 0.093 nan 8.230 nan 0.000 0.471 46 P HA 0.409 nan 4.420 nan 0.000 0.293 46 P C -1.288 176.040 177.300 0.046 0.000 1.298 46 P CA -0.148 63.005 63.100 0.089 0.000 0.757 46 P CB 0.740 32.507 31.700 0.112 0.000 1.262 47 L N -0.858 120.410 121.223 0.076 0.000 2.331 47 L HA 0.567 4.906 4.340 -0.001 0.000 0.275 47 L C 1.192 178.064 176.870 0.002 0.000 1.022 47 L CA -0.731 54.114 54.840 0.009 0.000 0.812 47 L CB 1.434 43.465 42.059 -0.045 0.000 1.257 47 L HN 0.476 nan 8.230 nan 0.000 0.435 48 G N 2.048 110.802 108.800 -0.076 0.000 2.543 48 G HA2 0.550 4.509 3.960 -0.001 0.000 0.290 48 G HA3 0.550 4.509 3.960 -0.001 0.000 0.290 48 G C -0.512 174.317 174.900 -0.118 0.000 1.310 48 G CA -0.520 44.504 45.100 -0.127 0.000 1.025 48 G HN 0.321 nan 8.290 nan 0.000 0.502 49 I N 1.318 121.776 120.570 -0.185 0.000 2.382 49 I HA 0.332 4.501 4.170 -0.001 0.000 0.285 49 I C 0.300 176.324 176.117 -0.155 0.000 1.007 49 I CA -0.708 60.471 61.300 -0.201 0.000 1.142 49 I CB 0.519 38.208 38.000 -0.518 0.000 1.289 49 I HN 0.314 nan 8.210 nan 0.000 0.453 50 V N 3.968 123.831 119.914 -0.085 0.000 3.103 50 V HA 0.652 4.771 4.120 -0.001 0.000 0.318 50 V C 0.042 176.114 176.094 -0.036 0.000 1.114 50 V CA -1.117 61.143 62.300 -0.066 0.000 1.020 50 V CB 2.600 34.414 31.823 -0.015 0.000 1.085 50 V HN 0.754 nan 8.190 nan 0.000 0.446 51 R N 1.400 121.892 120.500 -0.013 0.000 2.198 51 R HA 0.370 4.709 4.340 -0.001 0.000 0.339 51 R C 0.025 176.343 176.300 0.029 0.000 1.020 51 R CA -0.092 56.036 56.100 0.046 0.000 0.864 51 R CB 1.133 31.507 30.300 0.123 0.000 1.105 51 R HN 1.067 nan 8.270 nan 0.000 0.463 52 T N 1.144 115.702 114.554 0.005 0.000 2.932 52 T HA -0.043 4.306 4.350 -0.001 0.000 0.312 52 T C 1.491 176.184 174.700 -0.011 0.000 1.071 52 T CA 0.309 62.396 62.100 -0.022 0.000 1.128 52 T CB 0.668 69.504 68.868 -0.052 0.000 0.984 52 T HN 0.719 nan 8.240 nan 0.000 0.549 53 S N 4.224 119.921 115.700 -0.006 0.000 2.527 53 S HA 0.169 4.639 4.470 -0.001 0.000 0.222 53 S C 0.808 175.383 174.600 -0.042 0.000 0.985 53 S CA -0.142 58.054 58.200 -0.006 0.000 0.921 53 S CB -0.335 62.880 63.200 0.024 0.000 0.772 53 S HN 0.662 nan 8.310 nan 0.000 0.529 54 L N 3.274 124.465 121.223 -0.053 0.000 2.369 54 L HA 0.250 4.590 4.340 -0.001 0.000 0.279 54 L C -1.046 175.737 176.870 -0.145 0.000 1.108 54 L CA -1.812 52.983 54.840 -0.075 0.000 0.852 54 L CB 0.375 42.409 42.059 -0.043 0.000 1.169 54 L HN 0.061 nan 8.230 nan 0.000 0.452 55 P HA -0.227 nan 4.420 nan 0.000 0.217 55 P C 0.655 177.573 177.300 -0.638 0.000 1.151 55 P CA 1.869 64.639 63.100 -0.549 0.000 0.849 55 P CB 0.046 31.235 31.700 -0.851 0.000 0.787 56 Y N -1.350 118.925 120.300 -0.042 0.000 2.555 56 Y HA 0.242 4.791 4.550 -0.001 0.000 0.259 56 Y C 1.099 176.944 175.900 -0.090 0.000 1.179 56 Y CA -0.618 57.447 58.100 -0.060 0.000 1.230 56 Y CB -0.125 38.309 38.460 -0.044 0.000 1.146 56 Y HN -0.107 nan 8.280 nan 0.000 0.526 57 Q N 3.099 122.891 119.800 -0.015 0.000 2.307 57 Q HA 0.113 4.453 4.340 -0.001 0.000 0.259 57 Q C -1.674 174.239 176.000 -0.145 0.000 0.998 57 Q CA -1.986 53.781 55.803 -0.061 0.000 0.923 57 Q CB 1.218 29.924 28.738 -0.053 0.000 1.196 57 Q HN 0.212 nan 8.270 nan 0.000 0.416 58 P HA -0.101 nan 4.420 nan 0.000 0.223 58 P C 0.296 177.321 177.300 -0.459 0.000 1.151 58 P CA 1.176 63.900 63.100 -0.628 0.000 0.787 58 P CB 0.565 31.435 31.700 -1.384 0.000 0.788 59 G N -0.295 108.412 108.800 -0.156 0.000 2.555 59 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.686 59 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.686 59 G C -1.767 173.299 174.900 0.277 0.000 1.275 59 G CA -0.567 44.593 45.100 0.099 0.000 0.871 59 G HN 0.377 nan 8.290 nan 0.000 0.603 60 L N 1.759 123.168 121.223 0.309 0.000 2.276 60 L HA 0.700 5.039 4.340 -0.001 0.000 0.286 60 L C -1.824 175.346 176.870 0.499 0.000 1.061 60 L CA -1.764 53.258 54.840 0.304 0.000 0.807 60 L CB 1.021 43.090 42.059 0.017 0.000 1.177 60 L HN 0.442 nan 8.230 nan 0.000 0.429 61 P HA 0.206 nan 4.420 nan 0.000 0.269 61 P C -1.264 176.204 177.300 0.280 0.000 1.215 61 P CA -0.167 63.055 63.100 0.203 0.000 0.780 61 P CB 0.791 32.460 31.700 -0.052 0.000 0.898 62 V N -1.747 118.256 119.914 0.149 0.000 3.141 62 V HA 0.932 5.051 4.120 -0.001 0.000 0.312 62 V C -0.608 175.491 176.094 0.008 0.000 1.157 62 V CA -0.823 61.503 62.300 0.044 0.000 1.041 62 V CB 1.879 33.597 31.823 -0.174 0.000 1.071 62 V HN 0.659 nan 8.190 nan 0.000 0.441 63 T N 0.222 114.749 114.554 -0.045 0.000 2.876 63 T HA 0.758 5.108 4.350 -0.001 0.000 0.289 63 T C -0.776 173.889 174.700 -0.058 0.000 1.014 63 T CA -0.619 61.468 62.100 -0.022 0.000 0.986 63 T CB 1.665 70.509 68.868 -0.040 0.000 1.021 63 T HN 0.732 nan 8.240 nan 0.000 0.458 64 I N 3.639 124.195 120.570 -0.023 0.000 2.321 64 I HA 0.402 4.571 4.170 -0.001 0.000 0.291 64 I C 0.915 176.997 176.117 -0.059 0.000 0.998 64 I CA -0.520 60.734 61.300 -0.077 0.000 1.227 64 I CB 1.054 38.985 38.000 -0.115 0.000 1.368 64 I HN 0.992 nan 8.210 nan 0.000 0.466 65 S N 3.967 119.635 115.700 -0.053 0.000 2.690 65 S HA 0.688 5.157 4.470 -0.001 0.000 0.291 65 S C -0.127 174.451 174.600 -0.037 0.000 1.138 65 S CA -0.569 57.614 58.200 -0.029 0.000 1.013 65 S CB 2.373 65.573 63.200 0.000 0.000 1.053 65 S HN 0.654 nan 8.310 nan 0.000 0.539 66 T N 1.200 115.734 114.554 -0.033 0.000 2.928 66 T HA 0.541 4.890 4.350 -0.001 0.000 0.296 66 T C -2.000 172.681 174.700 -0.031 0.000 1.000 66 T CA -1.254 60.812 62.100 -0.057 0.000 0.989 66 T CB 0.837 69.661 68.868 -0.073 0.000 1.005 66 T HN 0.514 nan 8.240 nan 0.000 0.442 67 P HA 0.044 nan 4.420 nan 0.000 0.214 67 P C -0.106 177.190 177.300 -0.006 0.000 1.163 67 P CA 0.554 63.660 63.100 0.009 0.000 0.883 67 P CB 0.297 31.992 31.700 -0.008 0.000 0.788 68 S N -0.857 114.821 115.700 -0.037 0.000 2.596 68 S HA 0.323 4.792 4.470 -0.001 0.000 0.318 68 S C -0.288 174.290 174.600 -0.036 0.000 1.097 68 S CA -0.635 57.547 58.200 -0.029 0.000 1.080 68 S CB 0.149 63.331 63.200 -0.030 0.000 0.991 68 S HN -0.092 nan 8.310 nan 0.000 0.471 69 S N 3.831 119.514 115.700 -0.027 0.000 2.780 69 S HA 0.065 4.534 4.470 -0.001 0.000 0.339 69 S C 0.825 175.406 174.600 -0.031 0.000 1.183 69 S CA 0.188 58.371 58.200 -0.029 0.000 1.358 69 S CB 0.048 63.235 63.200 -0.021 0.000 1.167 69 S HN 0.722 nan 8.310 nan 0.000 0.556 70 S N 1.940 117.617 115.700 -0.039 0.000 2.874 70 S HA 0.157 4.626 4.470 -0.001 0.000 0.257 70 S C 0.204 174.779 174.600 -0.042 0.000 0.975 70 S CA -0.467 57.710 58.200 -0.039 0.000 1.326 70 S CB 0.205 63.380 63.200 -0.043 0.000 1.215 70 S HN 0.571 nan 8.310 nan 0.000 0.679 71 E N 0.384 120.558 120.200 -0.045 0.000 2.858 71 E HA 0.254 4.603 4.350 -0.001 0.000 0.195 71 E C 1.182 177.757 176.600 -0.042 0.000 0.952 71 E CA 0.395 56.766 56.400 -0.047 0.000 1.294 71 E CB 0.498 30.161 29.700 -0.061 0.000 1.048 71 E HN 0.407 nan 8.360 nan 0.000 0.485 72 G N 3.210 111.989 108.800 -0.035 0.000 3.434 72 G HA2 -0.460 3.499 3.960 -0.001 0.000 0.343 72 G HA3 -0.460 3.499 3.960 -0.001 0.000 0.343 72 G C 0.921 175.801 174.900 -0.033 0.000 1.240 72 G CA 1.182 46.264 45.100 -0.030 0.000 0.996 72 G HN 0.393 nan 8.290 nan 0.000 0.650 73 N N 0.998 119.677 118.700 -0.034 0.000 2.210 73 N HA 0.241 4.980 4.740 -0.001 0.000 0.203 73 N C -0.444 175.039 175.510 -0.045 0.000 1.175 73 N CA -0.055 52.974 53.050 -0.035 0.000 0.894 73 N CB 0.648 39.120 38.487 -0.026 0.000 1.041 73 N HN 0.431 nan 8.380 nan 0.000 0.506 74 D N 0.639 121.007 120.400 -0.053 0.000 2.368 74 D HA 0.119 4.758 4.640 -0.001 0.000 0.240 74 D C -0.477 175.761 176.300 -0.103 0.000 1.169 74 D CA 0.345 54.301 54.000 -0.073 0.000 0.906 74 D CB 1.466 42.227 40.800 -0.066 0.000 1.187 74 D HN -0.243 nan 8.370 nan 0.000 0.435 75 V N 3.447 123.273 119.914 -0.146 0.000 2.326 75 V HA 0.208 4.327 4.120 -0.001 0.000 0.281 75 V C -0.330 175.643 176.094 -0.202 0.000 1.015 75 V CA -0.805 61.377 62.300 -0.196 0.000 0.823 75 V CB 0.883 32.529 31.823 -0.294 0.000 1.009 75 V HN 0.339 nan 8.190 nan 0.000 0.436 76 L N 3.005 124.135 121.223 -0.155 0.000 2.399 76 L HA 0.486 4.825 4.340 -0.001 0.000 0.265 76 L C 0.941 177.737 176.870 -0.123 0.000 1.089 76 L CA 0.367 55.132 54.840 -0.125 0.000 0.802 76 L CB 1.595 43.601 42.059 -0.089 0.000 1.180 76 L HN 0.628 nan 8.230 nan 0.000 0.454 77 T N 1.052 115.561 114.554 -0.076 0.000 2.748 77 T HA 0.034 4.383 4.350 -0.001 0.000 0.304 77 T C 0.691 175.377 174.700 -0.023 0.000 1.041 77 T CA -0.258 61.825 62.100 -0.029 0.000 1.033 77 T CB 0.023 68.920 68.868 0.048 0.000 0.995 77 T HN 0.645 nan 8.240 nan 0.000 0.536 78 N N 2.059 120.768 118.700 0.014 0.000 2.700 78 N HA -0.138 4.601 4.740 -0.001 0.000 0.265 78 N C -0.572 174.899 175.510 -0.065 0.000 0.975 78 N CA 0.998 54.048 53.050 -0.000 0.000 0.800 78 N CB -1.327 37.165 38.487 0.009 0.000 0.908 78 N HN 0.619 nan 8.380 nan 0.000 0.551 79 T N 0.039 114.543 114.554 -0.084 0.000 2.864 79 T HA 0.306 4.655 4.350 -0.001 0.000 0.299 79 T C -0.040 174.555 174.700 -0.175 0.000 1.166 79 T CA -0.839 61.178 62.100 -0.137 0.000 1.007 79 T CB 1.554 70.343 68.868 -0.132 0.000 1.219 79 T HN 0.041 nan 8.240 nan 0.000 0.506 80 N N 2.533 121.064 118.700 -0.281 0.000 2.420 80 N HA 0.428 5.167 4.740 -0.001 0.000 0.262 80 N C -0.249 175.007 175.510 -0.423 0.000 1.144 80 N CA -0.075 52.697 53.050 -0.464 0.000 0.952 80 N CB 0.320 38.289 38.487 -0.863 0.000 1.081 80 N HN 0.633 nan 8.380 nan 0.000 0.480 81 I N -1.798 118.625 120.570 -0.244 0.000 3.145 81 I HA 0.902 5.071 4.170 -0.001 0.000 0.313 81 I C -0.966 175.193 176.117 0.070 0.000 1.122 81 I CA -1.378 59.854 61.300 -0.113 0.000 0.987 81 I CB 2.283 40.232 38.000 -0.086 0.000 1.236 81 I HN 0.286 nan 8.210 nan 0.000 0.453 82 A N 3.645 126.512 122.820 0.079 0.000 2.374 82 A HA 0.828 5.148 4.320 -0.001 0.000 0.305 82 A C -0.977 176.580 177.584 -0.044 0.000 1.053 82 A CA -0.553 51.573 52.037 0.149 0.000 0.726 82 A CB 1.119 20.235 19.000 0.194 0.000 1.229 82 A HN 0.669 nan 8.150 nan 0.000 0.431 83 I N 2.012 122.476 120.570 -0.176 0.000 2.339 83 I HA 0.417 4.586 4.170 -0.001 0.000 0.290 83 I C -0.320 175.473 176.117 -0.540 0.000 0.994 83 I CA -0.086 60.876 61.300 -0.563 0.000 1.191 83 I CB 2.103 39.348 38.000 -1.258 0.000 1.343 83 I HN 0.568 nan 8.210 nan 0.000 0.458 84 T N 6.024 120.351 114.554 -0.377 0.000 2.840 84 T HA 0.451 4.800 4.350 -0.001 0.000 0.287 84 T C -0.232 174.401 174.700 -0.112 0.000 0.991 84 T CA -0.454 61.533 62.100 -0.187 0.000 0.964 84 T CB 0.702 69.516 68.868 -0.089 0.000 0.954 84 T HN 0.121 nan 8.240 nan 0.000 0.438 85 F N 2.337 122.302 119.950 0.025 0.000 2.553 85 F HA 0.174 4.700 4.527 -0.001 0.000 0.356 85 F C 1.109 176.878 175.800 -0.052 0.000 1.142 85 F CA -0.120 57.917 58.000 0.061 0.000 1.322 85 F CB 0.564 39.639 39.000 0.126 0.000 1.126 85 F HN 0.422 nan 8.300 nan 0.000 0.599 86 D N 2.597 123.141 120.400 0.239 0.000 2.381 86 D HA 0.590 5.230 4.640 -0.001 0.000 0.235 86 D C -1.285 175.084 176.300 0.115 0.000 1.068 86 D CA -0.228 53.830 54.000 0.098 0.000 0.832 86 D CB 1.122 41.952 40.800 0.050 0.000 1.101 86 D HN 0.622 nan 8.370 nan 0.000 0.515 87 A N 4.342 127.214 122.820 0.086 0.000 2.547 87 A HA 0.563 4.882 4.320 -0.001 0.000 0.297 87 A C -2.228 175.421 177.584 0.109 0.000 1.056 87 A CA -0.950 51.163 52.037 0.127 0.000 0.688 87 A CB 1.858 21.005 19.000 0.245 0.000 1.282 87 A HN 0.454 nan 8.150 nan 0.000 0.400 88 P HA 0.194 nan 4.420 nan 0.000 0.231 88 P C 0.001 177.362 177.300 0.101 0.000 1.168 88 P CA 0.804 63.950 63.100 0.077 0.000 0.779 88 P CB 0.273 32.005 31.700 0.054 0.000 0.844 89 I N -0.794 119.861 120.570 0.141 0.000 2.545 89 I HA 0.417 4.586 4.170 -0.001 0.000 0.292 89 I C -0.979 175.313 176.117 0.292 0.000 1.040 89 I CA -0.698 60.692 61.300 0.150 0.000 1.068 89 I CB 2.597 40.637 38.000 0.067 0.000 1.251 89 I HN -0.047 nan 8.210 nan 0.000 0.424 90 W N 7.345 128.642 121.300 -0.005 0.000 2.934 90 W HA 0.340 4.999 4.660 -0.002 0.000 0.333 90 W C -0.738 175.779 176.519 -0.002 0.000 1.035 90 W CA -0.522 56.821 57.345 -0.003 0.000 1.256 90 W CB 1.662 31.135 29.460 0.021 0.000 1.306 90 W HN 0.438 nan 8.180 nan 0.000 0.430 91 L N 4.169 125.137 121.223 -0.425 0.000 2.650 91 L HA 0.099 4.438 4.340 -0.001 0.000 0.235 91 L C 0.336 177.061 176.870 -0.242 0.000 1.149 91 L CA 0.589 55.256 54.840 -0.289 0.000 0.887 91 L CB -0.521 41.354 42.059 -0.307 0.000 1.021 91 L HN 0.144 nan 8.230 nan 0.000 0.441 92 c N -0.134 118.309 118.600 -0.261 0.000 2.634 92 c HA 0.376 4.945 4.570 -0.001 0.000 0.313 92 c C -1.679 172.539 174.090 0.213 0.000 1.198 92 c CA -0.964 55.352 56.329 -0.020 0.000 1.605 92 c CB 2.139 44.635 42.510 -0.023 0.000 2.196 92 c HN 0.086 nan 8.230 nan 0.000 0.486 93 P HA 0.092 nan 4.420 nan 0.000 0.235 93 P C -0.194 177.205 177.300 0.166 0.000 1.725 93 P CA 0.530 63.722 63.100 0.154 0.000 0.894 93 P CB -0.103 31.654 31.700 0.095 0.000 1.704 94 S N -1.513 114.335 115.700 0.247 0.000 2.732 94 S HA 0.605 5.075 4.470 -0.001 0.000 0.293 94 S C 0.012 174.720 174.600 0.179 0.000 1.159 94 S CA -0.677 57.642 58.200 0.199 0.000 0.847 94 S CB 1.052 64.374 63.200 0.202 0.000 1.169 94 S HN 0.196 nan 8.310 nan 0.000 0.501 95 S N 0.033 115.781 115.700 0.081 0.000 2.617 95 S HA 0.369 4.839 4.470 -0.001 0.000 0.259 95 S C 0.218 174.717 174.600 -0.168 0.000 1.301 95 S CA -0.579 57.587 58.200 -0.056 0.000 0.984 95 S CB 0.200 63.390 63.200 -0.017 0.000 0.954 95 S HN 0.741 nan 8.310 nan 0.000 0.572 96 K N -0.004 120.179 120.400 -0.362 0.000 2.374 96 K HA 0.174 4.493 4.320 -0.001 0.000 0.196 96 K C -0.194 176.416 176.600 0.017 0.000 1.023 96 K CA 0.009 56.027 56.287 -0.449 0.000 1.103 96 K CB 0.189 32.267 32.500 -0.702 0.000 0.848 96 K HN 0.535 nan 8.250 nan 0.000 0.528 97 T N 1.385 115.973 114.554 0.057 0.000 2.869 97 T HA 0.100 4.449 4.350 -0.001 0.000 0.295 97 T C -0.277 174.622 174.700 0.331 0.000 0.987 97 T CA -0.434 61.755 62.100 0.149 0.000 1.109 97 T CB 0.387 69.309 68.868 0.090 0.000 0.932 97 T HN 0.077 nan 8.240 nan 0.000 0.518 98 W N 2.115 123.412 121.300 -0.006 0.000 2.137 98 W HA 0.512 5.171 4.660 -0.002 0.000 0.344 98 W C 1.068 177.739 176.519 0.253 0.000 1.286 98 W CA -0.211 57.165 57.345 0.052 0.000 1.240 98 W CB -0.009 29.366 29.460 -0.141 0.000 1.141 98 W HN 0.646 nan 8.180 nan 0.000 0.579 99 T N -0.411 114.444 114.554 0.502 0.000 2.658 99 T HA 0.521 4.870 4.350 -0.001 0.000 0.305 99 T C -1.775 173.122 174.700 0.328 0.000 1.551 99 T CA -0.683 61.661 62.100 0.407 0.000 0.985 99 T CB 0.507 69.503 68.868 0.213 0.000 1.731 99 T HN 0.047 nan 8.240 nan 0.000 0.486 100 V N 2.488 122.518 119.914 0.194 0.000 2.581 100 V HA 0.498 4.617 4.120 -0.001 0.000 0.303 100 V C -0.485 175.666 176.094 0.095 0.000 1.041 100 V CA -0.673 61.717 62.300 0.150 0.000 0.907 100 V CB 1.714 33.595 31.823 0.096 0.000 0.994 100 V HN 0.875 nan 8.190 nan 0.000 0.442 101 D N 2.499 122.957 120.400 0.097 0.000 2.422 101 D HA 0.140 4.780 4.640 -0.001 0.000 0.227 101 D C 1.303 177.629 176.300 0.044 0.000 1.190 101 D CA 0.259 54.303 54.000 0.073 0.000 0.905 101 D CB 1.256 42.121 40.800 0.109 0.000 1.034 101 D HN 0.620 nan 8.370 nan 0.000 0.507 102 S N 1.569 117.285 115.700 0.026 0.000 2.428 102 S HA -0.168 4.302 4.470 -0.001 0.000 0.230 102 S C 1.837 176.440 174.600 0.005 0.000 1.014 102 S CA 0.947 59.153 58.200 0.010 0.000 0.957 102 S CB -0.271 62.932 63.200 0.005 0.000 0.784 102 S HN 0.368 nan 8.310 nan 0.000 0.499 103 S N 0.873 116.577 115.700 0.007 0.000 2.489 103 S HA 0.146 4.615 4.470 -0.001 0.000 0.228 103 S C 0.906 175.512 174.600 0.009 0.000 0.995 103 S CA 0.237 58.438 58.200 0.003 0.000 0.934 103 S CB -0.568 62.629 63.200 -0.005 0.000 0.771 103 S HN 0.402 nan 8.310 nan 0.000 0.522 104 S N 1.450 117.164 115.700 0.022 0.000 2.505 104 S HA 0.190 4.659 4.470 -0.001 0.000 0.276 104 S C 0.514 175.103 174.600 -0.017 0.000 1.274 104 S CA -0.526 57.693 58.200 0.032 0.000 1.053 104 S CB 0.573 63.831 63.200 0.098 0.000 0.919 104 S HN 0.501 nan 8.310 nan 0.000 0.490 105 E N 3.122 123.310 120.200 -0.020 0.000 2.526 105 E HA -0.018 4.331 4.350 -0.001 0.000 0.198 105 E C 0.801 177.346 176.600 -0.091 0.000 1.091 105 E CA 0.482 56.858 56.400 -0.040 0.000 0.880 105 E CB 0.188 29.876 29.700 -0.020 0.000 0.873 105 E HN 0.722 nan 8.360 nan 0.000 0.527 106 E N 0.153 120.250 120.200 -0.173 0.000 2.541 106 E HA 0.116 4.466 4.350 -0.001 0.000 0.219 106 E C -0.341 176.050 176.600 -0.348 0.000 0.922 106 E CA -0.154 56.050 56.400 -0.327 0.000 1.095 106 E CB 0.509 29.848 29.700 -0.602 0.000 1.112 106 E HN -0.013 nan 8.360 nan 0.000 0.516 107 K N 0.751 121.026 120.400 -0.208 0.000 3.162 107 K HA -0.197 4.123 4.320 -0.001 0.000 0.268 107 K C -1.036 175.531 176.600 -0.055 0.000 1.062 107 K CA 0.236 56.470 56.287 -0.089 0.000 0.769 107 K CB -2.074 30.391 32.500 -0.057 0.000 1.274 107 K HN 0.238 nan 8.250 nan 0.000 0.478 108 Y N 0.462 120.763 120.300 0.002 0.000 2.578 108 Y HA 0.024 4.576 4.550 0.003 0.000 0.339 108 Y C 1.589 177.487 175.900 -0.004 0.000 1.231 108 Y CA -0.816 57.275 58.100 -0.014 0.000 1.461 108 Y CB 0.446 38.892 38.460 -0.024 0.000 1.323 108 Y HN 0.085 nan 8.280 nan 0.000 0.590 109 I N 5.523 126.179 120.570 0.144 0.000 2.396 109 I HA 0.160 4.329 4.170 -0.001 0.000 0.289 109 I C 0.244 176.340 176.117 -0.035 0.000 1.056 109 I CA -0.181 61.151 61.300 0.053 0.000 1.365 109 I CB -0.630 37.310 38.000 -0.100 0.000 1.407 109 I HN 0.501 nan 8.210 nan 0.000 0.509 110 I N 3.088 123.675 120.570 0.028 0.000 3.170 110 I HA 0.742 4.911 4.170 -0.001 0.000 0.312 110 I C 0.497 176.652 176.117 0.064 0.000 1.085 110 I CA -0.760 60.551 61.300 0.019 0.000 0.999 110 I CB 2.103 40.140 38.000 0.063 0.000 1.233 110 I HN 0.516 nan 8.210 nan 0.000 0.467 111 T N -1.566 113.075 114.554 0.144 0.000 2.852 111 T HA 0.640 4.989 4.350 -0.001 0.000 0.281 111 T C 0.942 175.773 174.700 0.217 0.000 0.993 111 T CA -0.045 62.207 62.100 0.253 0.000 0.933 111 T CB 0.918 70.078 68.868 0.486 0.000 1.187 111 T HN 1.822 nan 8.240 nan 0.000 0.559 112 G N -0.895 108.029 108.800 0.206 0.000 2.175 112 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.244 112 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.244 112 G C 0.541 175.507 174.900 0.109 0.000 0.982 112 G CA 0.147 45.338 45.100 0.153 0.000 0.641 112 G HN 1.253 nan 8.290 nan 0.000 0.527 113 G N -0.310 108.566 108.800 0.127 0.000 2.636 113 G HA2 0.407 4.366 3.960 -0.001 0.000 0.246 113 G HA3 0.407 4.366 3.960 -0.001 0.000 0.246 113 G C -0.353 174.583 174.900 0.059 0.000 1.216 113 G CA 0.544 45.704 45.100 0.100 0.000 0.854 113 G HN 0.293 nan 8.290 nan 0.000 0.572 114 D N 1.004 121.416 120.400 0.019 0.000 2.249 114 D HA 0.251 4.890 4.640 -0.001 0.000 0.246 114 D C -1.340 174.953 176.300 -0.011 0.000 1.114 114 D CA -1.971 52.025 54.000 -0.006 0.000 0.854 114 D CB 1.931 42.710 40.800 -0.036 0.000 1.132 114 D HN -0.065 nan 8.370 nan 0.000 0.461 115 P HA -0.145 nan 4.420 nan 0.000 0.212 115 P C 0.797 178.118 177.300 0.035 0.000 1.178 115 P CA 1.733 64.852 63.100 0.031 0.000 0.915 115 P CB 0.268 31.980 31.700 0.021 0.000 0.788 116 K N -0.666 119.737 120.400 0.005 0.000 2.432 116 K HA 0.071 4.390 4.320 -0.001 0.000 0.196 116 K C 1.190 177.702 176.600 -0.147 0.000 1.038 116 K CA 0.160 56.450 56.287 0.005 0.000 0.986 116 K CB -0.227 32.282 32.500 0.016 0.000 0.782 116 K HN 0.102 nan 8.250 nan 0.000 0.485 117 S N -0.420 115.148 115.700 -0.220 0.000 2.593 117 S HA 0.159 4.628 4.470 -0.001 0.000 0.269 117 S C 1.266 175.394 174.600 -0.786 0.000 1.334 117 S CA -0.372 57.625 58.200 -0.338 0.000 1.015 117 S CB 1.236 64.316 63.200 -0.201 0.000 0.912 117 S HN 0.336 nan 8.310 nan 0.000 0.541 118 G N 1.342 109.703 108.800 -0.732 0.000 2.813 118 G HA2 0.047 4.006 3.960 -0.001 0.000 0.209 118 G HA3 0.047 4.006 3.960 -0.001 0.000 0.209 118 G C 0.967 175.565 174.900 -0.503 0.000 1.150 118 G CA 0.012 44.524 45.100 -0.980 0.000 0.785 118 G HN 0.822 nan 8.290 nan 0.000 0.535 119 E N 0.501 120.510 120.200 -0.318 0.000 2.358 119 E HA 0.003 4.352 4.350 -0.001 0.000 0.195 119 E C 1.620 178.152 176.600 -0.113 0.000 1.010 119 E CA 0.437 56.742 56.400 -0.158 0.000 0.856 119 E CB 0.196 29.843 29.700 -0.090 0.000 0.795 119 E HN 0.295 nan 8.360 nan 0.000 0.504 120 S N 0.229 115.854 115.700 -0.125 0.000 2.614 120 S HA 0.186 4.655 4.470 -0.001 0.000 0.230 120 S C -0.034 174.731 174.600 0.275 0.000 0.952 120 S CA -0.286 57.974 58.200 0.101 0.000 0.949 120 S CB 0.019 63.281 63.200 0.104 0.000 0.786 120 S HN 0.128 nan 8.310 nan 0.000 0.478 121 F N 1.587 121.501 119.950 -0.059 0.000 2.404 121 F HA 0.479 5.004 4.527 -0.003 0.000 0.345 121 F C -0.074 175.584 175.800 -0.237 0.000 1.110 121 F CA -0.862 57.107 58.000 -0.052 0.000 1.130 121 F CB 0.712 39.681 39.000 -0.051 0.000 1.129 121 F HN 0.095 nan 8.300 nan 0.000 0.500 122 F N 1.758 121.847 119.950 0.233 0.000 2.640 122 F HA 0.623 5.150 4.527 -0.001 0.000 0.324 122 F C -0.355 175.500 175.800 0.091 0.000 1.077 122 F CA -1.010 57.095 58.000 0.174 0.000 0.965 122 F CB 2.143 41.234 39.000 0.151 0.000 1.351 122 F HN 0.219 nan 8.300 nan 0.000 0.487 123 R N 1.383 122.085 120.500 0.337 0.000 2.628 123 R HA 0.625 4.964 4.340 -0.001 0.000 0.288 123 R C -1.575 174.850 176.300 0.209 0.000 0.980 123 R CA -0.848 55.367 56.100 0.192 0.000 0.891 123 R CB 2.543 32.948 30.300 0.175 0.000 1.188 123 R HN 0.524 nan 8.270 nan 0.000 0.450 124 I N 2.655 123.293 120.570 0.113 0.000 2.304 124 I HA 0.220 4.389 4.170 -0.001 0.000 0.291 124 I C 0.131 176.350 176.117 0.170 0.000 1.018 124 I CA -0.127 61.247 61.300 0.122 0.000 1.260 124 I CB 1.147 39.119 38.000 -0.047 0.000 1.390 124 I HN 0.395 nan 8.210 nan 0.000 0.475 125 E N 5.911 126.273 120.200 0.269 0.000 2.244 125 E HA 0.423 4.772 4.350 -0.001 0.000 0.266 125 E C -0.867 175.965 176.600 0.386 0.000 0.914 125 E CA -1.138 55.429 56.400 0.279 0.000 0.794 125 E CB 2.227 32.063 29.700 0.227 0.000 1.210 125 E HN 0.406 nan 8.360 nan 0.000 0.414 126 K N 1.294 121.860 120.400 0.276 0.000 2.355 126 K HA 0.074 4.393 4.320 -0.001 0.000 0.270 126 K C -0.898 175.777 176.600 0.124 0.000 1.003 126 K CA 0.260 56.612 56.287 0.108 0.000 0.957 126 K CB 0.412 32.919 32.500 0.010 0.000 0.939 126 K HN 0.431 nan 8.250 nan 0.000 0.482 127 Y N 1.150 121.399 120.300 -0.085 0.000 2.350 127 Y HA 0.335 4.883 4.550 -0.003 0.000 0.338 127 Y C 0.571 176.430 175.900 -0.069 0.000 0.961 127 Y CA 0.468 58.547 58.100 -0.037 0.000 1.100 127 Y CB 1.188 39.641 38.460 -0.011 0.000 1.179 127 Y HN 0.930 nan 8.280 nan 0.000 0.454 128 G N 4.840 113.274 108.800 -0.610 0.000 2.627 128 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.312 128 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.312 128 G C 0.489 175.280 174.900 -0.181 0.000 1.299 128 G CA 0.854 45.691 45.100 -0.438 0.000 0.989 128 G HN 0.754 nan 8.290 nan 0.000 0.547 129 N N 1.288 119.920 118.700 -0.114 0.000 2.210 129 N HA 0.166 4.905 4.740 -0.001 0.000 0.203 129 N C 1.272 176.753 175.510 -0.048 0.000 1.175 129 N CA 0.730 53.737 53.050 -0.072 0.000 0.894 129 N CB 0.524 38.975 38.487 -0.059 0.000 1.041 129 N HN 0.875 nan 8.380 nan 0.000 0.506 130 G N 2.143 110.930 108.800 -0.022 0.000 2.414 130 G HA2 0.034 3.993 3.960 -0.001 0.000 0.236 130 G HA3 0.034 3.993 3.960 -0.001 0.000 0.236 130 G C 0.277 175.147 174.900 -0.050 0.000 1.293 130 G CA -0.130 44.962 45.100 -0.013 0.000 0.869 130 G HN 0.269 nan 8.290 nan 0.000 0.556 131 K N 1.564 121.941 120.400 -0.038 0.000 2.237 131 K HA 0.159 4.479 4.320 -0.001 0.000 0.270 131 K C 0.271 176.841 176.600 -0.050 0.000 1.015 131 K CA -0.411 55.846 56.287 -0.050 0.000 0.949 131 K CB 0.515 33.007 32.500 -0.013 0.000 0.976 131 K HN 0.424 nan 8.250 nan 0.000 0.472 132 N N 0.134 118.787 118.700 -0.077 0.000 2.725 132 N HA -0.141 4.599 4.740 -0.001 0.000 0.249 132 N C -1.202 174.305 175.510 -0.006 0.000 1.103 132 N CA 1.445 54.527 53.050 0.053 0.000 0.707 132 N CB -1.552 37.024 38.487 0.148 0.000 1.043 132 N HN 0.787 nan 8.380 nan 0.000 0.553 133 T N 0.191 114.520 114.554 -0.375 0.000 2.856 133 T HA 0.733 5.082 4.350 -0.001 0.000 0.283 133 T C -0.391 174.005 174.700 -0.508 0.000 1.008 133 T CA -0.281 61.695 62.100 -0.207 0.000 0.997 133 T CB 1.566 70.408 68.868 -0.043 0.000 0.992 133 T HN 0.116 nan 8.240 nan 0.000 0.454 134 Y N 0.336 120.715 120.300 0.132 0.000 2.728 134 Y HA 0.633 5.181 4.550 -0.002 0.000 0.330 134 Y C -0.222 175.747 175.900 0.115 0.000 1.234 134 Y CA -1.434 56.776 58.100 0.184 0.000 1.070 134 Y CB 1.668 40.272 38.460 0.239 0.000 1.300 134 Y HN 0.580 nan 8.280 nan 0.000 0.467 135 K N 0.576 121.202 120.400 0.377 0.000 2.482 135 K HA 0.820 5.139 4.320 -0.001 0.000 0.257 135 K C -2.025 174.744 176.600 0.281 0.000 0.969 135 K CA -0.858 55.590 56.287 0.268 0.000 0.842 135 K CB 2.385 35.077 32.500 0.321 0.000 1.359 135 K HN 0.579 nan 8.250 nan 0.000 0.441 136 L N 1.449 122.824 121.223 0.252 0.000 2.331 136 L HA 0.655 4.994 4.340 -0.001 0.000 0.275 136 L C -0.913 176.143 176.870 0.311 0.000 1.022 136 L CA -1.321 53.684 54.840 0.275 0.000 0.812 136 L CB 2.020 44.211 42.059 0.221 0.000 1.257 136 L HN 0.434 nan 8.230 nan 0.000 0.435 137 V N 2.029 122.159 119.914 0.360 0.000 2.808 137 V HA 0.529 4.648 4.120 -0.001 0.000 0.308 137 V C -0.569 175.720 176.094 0.325 0.000 1.099 137 V CA -0.796 61.675 62.300 0.286 0.000 0.920 137 V CB 2.151 34.106 31.823 0.221 0.000 1.014 137 V HN 0.879 nan 8.190 nan 0.000 0.425 138 R N 2.672 123.256 120.500 0.139 0.000 2.832 138 R HA 0.719 5.058 4.340 -0.001 0.000 0.271 138 R C -1.919 174.346 176.300 -0.057 0.000 0.996 138 R CA -0.743 55.383 56.100 0.043 0.000 0.977 138 R CB 1.747 31.875 30.300 -0.286 0.000 1.168 138 R HN 0.607 nan 8.270 nan 0.000 0.482 139 Y N 1.979 122.256 120.300 -0.040 0.000 2.646 139 Y HA 0.140 4.691 4.550 0.001 0.000 0.334 139 Y C 0.003 175.889 175.900 -0.024 0.000 1.004 139 Y CA -0.834 57.260 58.100 -0.011 0.000 1.301 139 Y CB 1.341 39.806 38.460 0.008 0.000 1.093 139 Y HN 0.874 nan 8.280 nan 0.000 0.530 140 D N 0.640 121.060 120.400 0.034 0.000 2.084 140 D HA -0.211 4.428 4.640 -0.001 0.000 0.194 140 D C 0.359 176.679 176.300 0.033 0.000 0.990 140 D CA 1.725 55.733 54.000 0.012 0.000 0.826 140 D CB -0.139 40.651 40.800 -0.016 0.000 0.971 140 D HN 0.558 nan 8.370 nan 0.000 0.453 141 N N -1.932 116.793 118.700 0.041 0.000 2.628 141 N HA 0.380 5.120 4.740 -0.001 0.000 0.299 141 N C 0.836 176.382 175.510 0.060 0.000 1.834 141 N CA -0.104 52.971 53.050 0.042 0.000 0.871 141 N CB 1.076 39.576 38.487 0.021 0.000 1.377 141 N HN 0.318 nan 8.380 nan 0.000 0.493 142 G N -0.433 108.432 108.800 0.108 0.000 2.308 142 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.221 142 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.221 142 G C -0.360 174.636 174.900 0.160 0.000 1.032 142 G CA -0.269 44.910 45.100 0.132 0.000 0.623 142 G HN 0.347 nan 8.290 nan 0.000 0.506 143 E N 1.425 121.666 120.200 0.068 0.000 2.331 143 E HA 0.494 4.843 4.350 -0.001 0.000 0.272 143 E C 0.527 177.008 176.600 -0.198 0.000 1.036 143 E CA 0.354 56.746 56.400 -0.014 0.000 0.864 143 E CB 1.288 30.970 29.700 -0.030 0.000 1.035 143 E HN 0.528 nan 8.360 nan 0.000 0.408 144 G N 2.533 111.126 108.800 -0.346 0.000 2.319 144 G HA2 0.403 4.363 3.960 -0.001 0.000 0.308 144 G HA3 0.403 4.363 3.960 -0.001 0.000 0.308 144 G C -0.365 174.296 174.900 -0.399 0.000 1.117 144 G CA -0.470 44.141 45.100 -0.816 0.000 0.903 144 G HN 0.214 nan 8.290 nan 0.000 0.436 145 K N 1.455 121.646 120.400 -0.348 0.000 2.378 145 K HA 0.505 4.825 4.320 -0.001 0.000 0.252 145 K C -0.087 176.488 176.600 -0.041 0.000 0.931 145 K CA -0.672 55.536 56.287 -0.131 0.000 0.794 145 K CB 2.229 34.682 32.500 -0.078 0.000 1.181 145 K HN 0.593 nan 8.250 nan 0.000 0.425 146 S N 0.355 116.073 115.700 0.030 0.000 2.585 146 S HA 0.347 4.816 4.470 -0.001 0.000 0.277 146 S C 0.192 174.878 174.600 0.143 0.000 1.241 146 S CA -0.880 57.387 58.200 0.112 0.000 1.041 146 S CB 1.142 64.421 63.200 0.131 0.000 0.987 146 S HN 0.253 nan 8.310 nan 0.000 0.512 147 V N 3.178 123.211 119.914 0.198 0.000 2.470 147 V HA 0.536 4.655 4.120 -0.001 0.000 0.276 147 V C 1.177 177.374 176.094 0.172 0.000 1.040 147 V CA 0.552 62.964 62.300 0.186 0.000 1.008 147 V CB 0.288 32.234 31.823 0.206 0.000 0.990 147 V HN 1.138 nan 8.190 nan 0.000 0.477 148 G N 3.679 112.552 108.800 0.122 0.000 3.135 148 G HA2 0.789 4.748 3.960 -0.001 0.000 0.159 148 G HA3 0.789 4.748 3.960 -0.001 0.000 0.159 148 G C -0.353 174.575 174.900 0.047 0.000 1.244 148 G CA 0.173 45.359 45.100 0.143 0.000 0.965 148 G HN 0.947 nan 8.290 nan 0.000 0.599 149 S N -2.462 113.273 115.700 0.059 0.000 2.607 149 S HA 0.768 5.237 4.470 -0.001 0.000 0.273 149 S C -1.011 173.606 174.600 0.029 0.000 1.148 149 S CA -0.222 57.966 58.200 -0.021 0.000 0.833 149 S CB 1.940 65.106 63.200 -0.055 0.000 1.130 149 S HN 1.027 nan 8.310 nan 0.000 0.470 150 T N 0.220 114.791 114.554 0.030 0.000 2.821 150 T HA 0.459 4.809 4.350 -0.001 0.000 0.306 150 T C -1.588 173.156 174.700 0.073 0.000 1.313 150 T CA -0.729 61.398 62.100 0.044 0.000 1.012 150 T CB 1.623 70.497 68.868 0.009 0.000 1.298 150 T HN 0.891 nan 8.240 nan 0.000 0.502 151 K N 1.940 122.378 120.400 0.063 0.000 2.451 151 K HA 0.433 4.753 4.320 -0.001 0.000 0.280 151 K C -0.091 176.563 176.600 0.090 0.000 1.020 151 K CA 0.018 56.342 56.287 0.062 0.000 1.008 151 K CB 0.212 32.736 32.500 0.039 0.000 0.917 151 K HN 0.657 nan 8.250 nan 0.000 0.478 152 S N 3.094 118.835 115.700 0.068 0.000 2.732 152 S HA 0.199 4.669 4.470 -0.001 0.000 0.293 152 S C 0.628 175.213 174.600 -0.024 0.000 1.159 152 S CA -0.916 57.312 58.200 0.047 0.000 0.847 152 S CB 0.874 64.092 63.200 0.030 0.000 1.169 152 S HN 0.590 nan 8.310 nan 0.000 0.501 153 L N 0.129 121.293 121.223 -0.099 0.000 1.990 153 L HA 0.126 4.465 4.340 -0.001 0.000 0.213 153 L C 1.683 178.374 176.870 -0.298 0.000 1.072 153 L CA 1.960 56.646 54.840 -0.256 0.000 0.755 153 L CB -0.737 41.087 42.059 -0.393 0.000 0.889 153 L HN 0.830 nan 8.230 nan 0.000 0.432 154 W N -0.443 120.822 121.300 -0.058 0.000 3.256 154 W HA 0.467 5.126 4.660 -0.002 0.000 0.269 154 W C 1.113 177.608 176.519 -0.041 0.000 1.310 154 W CA 0.378 57.691 57.345 -0.053 0.000 1.673 154 W CB 0.058 29.476 29.460 -0.070 0.000 1.115 154 W HN 0.474 nan 8.180 nan 0.000 0.686 155 G N -0.062 108.821 108.800 0.138 0.000 2.270 155 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.268 155 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.268 155 G C -2.974 171.966 174.900 0.067 0.000 1.312 155 G CA -1.316 43.841 45.100 0.094 0.000 1.050 155 G HN -0.336 nan 8.290 nan 0.000 0.474 156 P HA 0.488 nan 4.420 nan 0.000 0.271 156 P C -0.291 176.993 177.300 -0.027 0.000 1.226 156 P CA 0.766 63.885 63.100 0.030 0.000 0.765 156 P CB 1.199 32.934 31.700 0.058 0.000 0.835 157 A N 5.165 127.981 122.820 -0.007 0.000 2.337 157 A HA 0.521 4.840 4.320 -0.001 0.000 0.329 157 A C 0.161 177.707 177.584 -0.062 0.000 1.146 157 A CA -1.001 51.018 52.037 -0.030 0.000 0.800 157 A CB 0.711 19.741 19.000 0.050 0.000 1.220 157 A HN 0.506 nan 8.150 nan 0.000 0.472 158 L N 2.439 123.555 121.223 -0.177 0.000 2.499 158 L HA 0.345 4.684 4.340 -0.001 0.000 0.273 158 L C 0.058 176.918 176.870 -0.017 0.000 1.195 158 L CA -0.038 54.683 54.840 -0.199 0.000 0.882 158 L CB 0.281 42.164 42.059 -0.294 0.000 1.133 158 L HN 0.631 nan 8.230 nan 0.000 0.483 159 V N 1.752 121.658 119.914 -0.014 0.000 3.078 159 V HA 0.514 4.634 4.120 -0.001 0.000 0.311 159 V C -0.646 175.462 176.094 0.024 0.000 1.138 159 V CA -1.171 61.125 62.300 -0.006 0.000 1.007 159 V CB 2.161 33.928 31.823 -0.095 0.000 1.045 159 V HN 0.482 nan 8.190 nan 0.000 0.432 160 L N 3.253 124.492 121.223 0.026 0.000 2.326 160 L HA 0.546 4.886 4.340 -0.001 0.000 0.278 160 L C 0.242 177.123 176.870 0.017 0.000 1.092 160 L CA 0.399 55.272 54.840 0.055 0.000 0.810 160 L CB 0.616 42.708 42.059 0.054 0.000 1.153 160 L HN 0.853 nan 8.230 nan 0.000 0.439 161 N N 2.281 121.001 118.700 0.033 0.000 2.434 161 N HA 0.154 4.893 4.740 -0.001 0.000 0.266 161 N C 0.128 175.638 175.510 -0.000 0.000 1.223 161 N CA -0.517 52.544 53.050 0.018 0.000 0.972 161 N CB 0.674 39.185 38.487 0.040 0.000 1.207 161 N HN 0.528 nan 8.380 nan 0.000 0.525 162 D N -0.481 119.916 120.400 -0.006 0.000 2.312 162 D HA -0.041 4.598 4.640 -0.001 0.000 0.211 162 D C -0.015 176.272 176.300 -0.022 0.000 0.964 162 D CA 1.161 55.152 54.000 -0.015 0.000 0.877 162 D CB 0.136 40.929 40.800 -0.012 0.000 0.924 162 D HN 0.700 nan 8.370 nan 0.000 0.515 163 D N -1.988 118.401 120.400 -0.017 0.000 2.779 163 D HA 0.193 4.833 4.640 -0.001 0.000 0.331 163 D C -1.129 175.159 176.300 -0.020 0.000 1.331 163 D CA -0.716 53.266 54.000 -0.030 0.000 0.866 163 D CB 0.848 41.638 40.800 -0.017 0.000 1.409 163 D HN -0.271 nan 8.370 nan 0.000 0.486 164 D N -1.599 118.784 120.400 -0.028 0.000 2.908 164 D HA 0.222 4.862 4.640 -0.001 0.000 0.361 164 D C -0.334 175.974 176.300 0.014 0.000 1.416 164 D CA -0.293 53.707 54.000 -0.001 0.000 0.796 164 D CB 0.261 41.044 40.800 -0.028 0.000 1.185 164 D HN 0.318 nan 8.370 nan 0.000 0.451 165 D N -0.409 119.997 120.400 0.011 0.000 2.183 165 D HA -0.002 4.637 4.640 -0.001 0.000 0.203 165 D C 0.627 176.935 176.300 0.013 0.000 0.969 165 D CA 0.847 54.855 54.000 0.012 0.000 0.842 165 D CB 0.291 41.096 40.800 0.008 0.000 0.957 165 D HN 0.368 nan 8.370 nan 0.000 0.484 166 S N -0.830 114.881 115.700 0.018 0.000 2.607 166 S HA 0.271 4.740 4.470 -0.001 0.000 0.273 166 S C -0.114 174.503 174.600 0.027 0.000 1.148 166 S CA -0.837 57.368 58.200 0.008 0.000 0.833 166 S CB 2.212 65.412 63.200 0.000 0.000 1.130 166 S HN -0.314 nan 8.310 nan 0.000 0.470 167 D N 0.804 121.197 120.400 -0.011 0.000 2.312 167 D HA 0.002 4.641 4.640 -0.001 0.000 0.211 167 D C 1.533 177.908 176.300 0.125 0.000 0.964 167 D CA 0.972 54.985 54.000 0.022 0.000 0.877 167 D CB -0.204 40.398 40.800 -0.330 0.000 0.924 167 D HN 0.765 nan 8.370 nan 0.000 0.515 168 E N 1.466 121.702 120.200 0.059 0.000 2.113 168 E HA -0.235 4.115 4.350 -0.001 0.000 0.210 168 E C 1.148 177.819 176.600 0.119 0.000 1.040 168 E CA 1.693 58.139 56.400 0.078 0.000 0.847 168 E CB -0.281 29.444 29.700 0.042 0.000 0.755 168 E HN 0.377 nan 8.360 nan 0.000 0.459 169 N N -0.635 118.133 118.700 0.113 0.000 2.412 169 N HA 0.155 4.895 4.740 -0.001 0.000 0.184 169 N C -0.355 175.251 175.510 0.159 0.000 1.101 169 N CA 0.015 53.135 53.050 0.116 0.000 0.881 169 N CB 0.226 38.763 38.487 0.083 0.000 0.969 169 N HN 0.151 nan 8.380 nan 0.000 0.459 170 A N 1.027 123.973 122.820 0.211 0.000 2.462 170 A HA 0.125 4.444 4.320 -0.001 0.000 0.243 170 A C -0.592 177.094 177.584 0.169 0.000 1.076 170 A CA -0.061 52.118 52.037 0.235 0.000 0.773 170 A CB -0.083 19.118 19.000 0.335 0.000 1.010 170 A HN 0.262 nan 8.150 nan 0.000 0.493 171 F N 5.399 125.347 119.950 -0.003 0.000 2.368 171 F HA 0.411 4.936 4.527 -0.002 0.000 0.362 171 F C -1.838 173.840 175.800 -0.203 0.000 1.137 171 F CA -2.547 55.407 58.000 -0.077 0.000 1.161 171 F CB 1.052 40.039 39.000 -0.021 0.000 1.265 171 F HN 0.360 nan 8.300 nan 0.000 0.530 172 P HA 0.210 nan 4.420 nan 0.000 0.271 172 P C -0.801 176.185 177.300 -0.524 0.000 1.216 172 P CA 0.140 62.730 63.100 -0.850 0.000 0.771 172 P CB 1.401 32.320 31.700 -1.301 0.000 0.864 173 I N -0.939 119.487 120.570 -0.241 0.000 2.969 173 I HA 0.673 4.843 4.170 -0.001 0.000 0.307 173 I C -0.992 175.086 176.117 -0.066 0.000 1.149 173 I CA -1.434 59.776 61.300 -0.149 0.000 1.008 173 I CB 2.979 40.908 38.000 -0.119 0.000 1.232 173 I HN 0.124 nan 8.210 nan 0.000 0.435 174 K N 2.499 122.831 120.400 -0.113 0.000 2.443 174 K HA 0.621 4.940 4.320 -0.001 0.000 0.251 174 K C -1.865 174.656 176.600 -0.133 0.000 0.972 174 K CA -0.526 55.785 56.287 0.041 0.000 0.833 174 K CB 2.547 35.100 32.500 0.089 0.000 1.317 174 K HN 0.402 nan 8.250 nan 0.000 0.441 175 F N 1.433 121.418 119.950 0.057 0.000 2.402 175 F HA 0.402 4.928 4.527 -0.002 0.000 0.355 175 F C 0.294 176.169 175.800 0.124 0.000 1.123 175 F CA -0.669 57.335 58.000 0.007 0.000 1.021 175 F CB 1.397 40.217 39.000 -0.299 0.000 1.160 175 F HN 0.212 nan 8.300 nan 0.000 0.451 176 R N 3.298 124.033 120.500 0.393 0.000 2.295 176 R HA 0.246 4.585 4.340 -0.001 0.000 0.324 176 R C -0.192 176.370 176.300 0.437 0.000 0.968 176 R CA -0.546 55.792 56.100 0.397 0.000 0.837 176 R CB 0.904 31.442 30.300 0.397 0.000 1.133 176 R HN 0.790 nan 8.270 nan 0.000 0.450 177 E N 3.279 123.715 120.200 0.393 0.000 2.452 177 E HA 0.033 4.382 4.350 -0.001 0.000 0.261 177 E C -0.980 175.591 176.600 -0.049 0.000 0.987 177 E CA -0.127 56.362 56.400 0.149 0.000 0.926 177 E CB 0.863 30.638 29.700 0.126 0.000 0.934 177 E HN 0.315 nan 8.360 nan 0.000 0.452 178 V N 5.254 124.981 119.914 -0.311 0.000 2.435 178 V HA 0.185 4.304 4.120 -0.001 0.000 0.290 178 V C -0.018 175.944 176.094 -0.220 0.000 1.030 178 V CA -0.758 61.335 62.300 -0.344 0.000 0.881 178 V CB 1.618 33.070 31.823 -0.619 0.000 0.983 178 V HN 0.726 nan 8.190 nan 0.000 0.445 179 D N 0.000 120.336 120.400 -0.106 0.000 6.856 179 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 179 D CA 0.000 53.952 54.000 -0.081 0.000 0.868 179 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 179 D HN 0.000 nan 8.370 nan 0.000 0.683