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 1n1q_1_C DATA FIRST_RESID 4 DATA SEQUENCE SIQQLVAVLL NRQVANWVVL YVKLHNFHWN VNGPNFFTLH EKFEELYTEA DATA SEQUENCE SGHIDTLAER VLSIGGSPIA TLAASLEEAS IKEATGGESA AEMVSSVVND DATA SEQUENCE FVDLVGELKV ARDVADEADD EATADMLDAI EAGLEKHVWM LEAFLE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.003 0.000 1.055 4 S CA 0.000 58.202 58.200 0.003 0.000 1.107 4 S CB 0.000 63.202 63.200 0.003 0.000 0.593 5 I N 1.966 122.538 120.570 0.004 0.000 2.577 5 I HA 0.470 4.640 4.170 0.000 0.000 0.305 5 I C -0.045 176.074 176.117 0.004 0.000 0.986 5 I CA -0.572 60.731 61.300 0.004 0.000 1.189 5 I CB 1.733 39.736 38.000 0.004 0.000 1.355 5 I HN 0.777 nan 8.210 nan 0.000 0.476 6 Q N 4.382 124.185 119.800 0.004 0.000 2.289 6 Q HA 0.051 4.391 4.340 0.000 0.000 0.273 6 Q C -0.383 175.620 176.000 0.005 0.000 1.029 6 Q CA 0.916 56.722 55.803 0.005 0.000 0.896 6 Q CB 0.869 29.611 28.738 0.006 0.000 1.182 6 Q HN 0.570 nan 8.270 nan 0.000 0.385 7 Q N 3.276 123.079 119.800 0.005 0.000 2.164 7 Q HA 0.219 4.559 4.340 0.000 0.000 0.226 7 Q C -0.589 175.414 176.000 0.005 0.000 0.813 7 Q CA -0.312 55.494 55.803 0.005 0.000 0.978 7 Q CB 0.740 29.480 28.738 0.004 0.000 1.149 7 Q HN 0.548 nan 8.270 nan 0.000 0.489 8 L N 1.168 122.395 121.223 0.006 0.000 2.315 8 L HA 0.099 4.439 4.340 0.000 0.000 0.283 8 L C 1.052 177.927 176.870 0.007 0.000 1.089 8 L CA 0.001 54.844 54.840 0.006 0.000 0.833 8 L CB 0.922 42.984 42.059 0.006 0.000 1.170 8 L HN -0.130 nan 8.230 nan 0.000 0.442 9 V N 5.055 124.973 119.914 0.007 0.000 2.332 9 V HA -0.323 3.797 4.120 0.000 0.000 0.248 9 V C 2.327 178.428 176.094 0.010 0.000 1.055 9 V CA 2.140 64.445 62.300 0.008 0.000 1.038 9 V CB -1.112 30.715 31.823 0.007 0.000 0.651 9 V HN 1.015 nan 8.190 nan 0.000 0.450 10 A N -0.357 122.469 122.820 0.009 0.000 1.933 10 A HA -0.153 4.167 4.320 0.000 0.000 0.218 10 A C 2.387 179.979 177.584 0.013 0.000 1.175 10 A CA 2.039 54.083 52.037 0.011 0.000 0.628 10 A CB -0.621 18.384 19.000 0.009 0.000 0.814 10 A HN 0.357 nan 8.150 nan 0.000 0.444 11 V N -0.022 119.899 119.914 0.012 0.000 2.358 11 V HA -0.233 3.887 4.120 0.000 0.000 0.246 11 V C 2.528 178.631 176.094 0.015 0.000 1.047 11 V CA 1.886 64.194 62.300 0.012 0.000 1.035 11 V CB -0.699 31.129 31.823 0.009 0.000 0.658 11 V HN 0.575 nan 8.190 nan 0.000 0.452 12 L N -1.053 120.179 121.223 0.015 0.000 2.093 12 L HA -0.151 4.189 4.340 0.000 0.000 0.208 12 L C 2.416 179.301 176.870 0.026 0.000 1.085 12 L CA 0.835 55.685 54.840 0.018 0.000 0.755 12 L CB -0.488 41.580 42.059 0.015 0.000 0.904 12 L HN 0.298 nan 8.230 nan 0.000 0.435 13 L N 0.045 121.284 121.223 0.027 0.000 2.017 13 L HA -0.184 4.156 4.340 0.000 0.000 0.208 13 L C 2.294 179.192 176.870 0.047 0.000 1.073 13 L CA 1.652 56.514 54.840 0.036 0.000 0.745 13 L CB -1.101 40.974 42.059 0.027 0.000 0.894 13 L HN 0.273 nan 8.230 nan 0.000 0.432 14 N N -0.788 117.933 118.700 0.036 0.000 2.289 14 N HA -0.170 4.570 4.740 0.000 0.000 0.184 14 N C 1.969 177.503 175.510 0.041 0.000 1.016 14 N CA 0.475 53.548 53.050 0.038 0.000 0.872 14 N CB -0.176 38.326 38.487 0.025 0.000 0.973 14 N HN 0.217 nan 8.380 nan 0.000 0.433 15 R N 0.988 121.508 120.500 0.034 0.000 2.096 15 R HA -0.035 4.305 4.340 0.000 0.000 0.235 15 R C 1.414 177.735 176.300 0.034 0.000 1.127 15 R CA 1.106 57.220 56.100 0.024 0.000 0.968 15 R CB 0.041 30.350 30.300 0.016 0.000 0.861 15 R HN 0.280 nan 8.270 nan 0.000 0.440 16 Q N -0.168 119.673 119.800 0.069 0.000 2.245 16 Q HA -0.014 4.326 4.340 0.000 0.000 0.201 16 Q C 2.213 178.347 176.000 0.224 0.000 0.955 16 Q CA 0.663 56.545 55.803 0.131 0.000 0.870 16 Q CB -0.258 28.591 28.738 0.185 0.000 0.945 16 Q HN 0.144 nan 8.270 nan 0.000 0.461 17 V N 1.366 121.377 119.914 0.161 0.000 2.295 17 V HA -0.255 3.865 4.120 0.000 0.000 0.246 17 V C 2.348 178.525 176.094 0.138 0.000 1.049 17 V CA 1.849 64.246 62.300 0.162 0.000 1.024 17 V CB -1.030 30.847 31.823 0.090 0.000 0.648 17 V HN 0.322 nan 8.190 nan 0.000 0.447 18 A N 0.211 123.078 122.820 0.078 0.000 1.902 18 A HA -0.233 4.087 4.320 0.000 0.000 0.217 18 A C 2.082 179.678 177.584 0.021 0.000 1.181 18 A CA 2.031 54.095 52.037 0.044 0.000 0.623 18 A CB -0.691 18.320 19.000 0.019 0.000 0.818 18 A HN 0.581 nan 8.150 nan 0.000 0.443 19 N N -0.930 117.757 118.700 -0.023 0.000 2.069 19 N HA -0.188 4.552 4.740 0.000 0.000 0.191 19 N C 1.482 176.869 175.510 -0.204 0.000 1.031 19 N CA 1.516 54.470 53.050 -0.159 0.000 0.852 19 N CB -0.541 37.778 38.487 -0.280 0.000 1.018 19 N HN 0.765 nan 8.380 nan 0.000 0.423 20 W N 0.723 122.059 121.300 0.060 0.000 2.467 20 W HA 0.027 4.687 4.660 0.000 0.000 0.275 20 W C 2.104 178.686 176.519 0.105 0.000 1.239 20 W CA 0.030 57.435 57.345 0.100 0.000 1.266 20 W CB -0.242 29.288 29.460 0.118 0.000 1.112 20 W HN -0.170 nan 8.180 nan 0.000 0.576 21 V N -0.584 119.472 119.914 0.238 0.000 2.379 21 V HA -0.258 3.862 4.120 0.000 0.000 0.245 21 V C 1.889 178.069 176.094 0.143 0.000 1.044 21 V CA 1.350 63.749 62.300 0.165 0.000 1.036 21 V CB -1.014 30.862 31.823 0.089 0.000 0.664 21 V HN -0.002 nan 8.190 nan 0.000 0.453 22 V N -0.243 119.711 119.914 0.067 0.000 2.307 22 V HA -0.230 3.890 4.120 0.000 0.000 0.245 22 V C 2.311 178.398 176.094 -0.013 0.000 1.045 22 V CA 1.902 64.205 62.300 0.006 0.000 1.024 22 V CB -0.446 31.349 31.823 -0.048 0.000 0.651 22 V HN 0.431 nan 8.190 nan 0.000 0.449 23 L N -1.288 119.928 121.223 -0.011 0.000 2.131 23 L HA -0.215 4.125 4.340 0.000 0.000 0.210 23 L C 2.443 179.371 176.870 0.095 0.000 1.092 23 L CA 1.756 56.582 54.840 -0.022 0.000 0.759 23 L CB -0.629 41.380 42.059 -0.083 0.000 0.903 23 L HN 0.441 nan 8.230 nan 0.000 0.435 24 Y N 0.011 120.378 120.300 0.112 0.000 2.165 24 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 24 Y C 2.294 178.211 175.900 0.028 0.000 1.155 24 Y CA 1.766 59.938 58.100 0.120 0.000 1.164 24 Y CB -0.196 38.338 38.460 0.124 0.000 0.978 24 Y HN -0.132 nan 8.280 nan 0.000 0.513 25 V N 0.335 120.231 119.914 -0.030 0.000 2.649 25 V HA -0.183 3.937 4.120 0.000 0.000 0.248 25 V C 2.341 178.249 176.094 -0.311 0.000 1.054 25 V CA 1.877 64.063 62.300 -0.191 0.000 1.073 25 V CB -0.445 31.347 31.823 -0.052 0.000 0.699 25 V HN 0.297 nan 8.190 nan 0.000 0.463 26 K N 0.101 120.308 120.400 -0.323 0.000 2.057 26 K HA -0.106 4.214 4.320 0.000 0.000 0.206 26 K C 2.073 178.156 176.600 -0.861 0.000 1.050 26 K CA 1.378 57.324 56.287 -0.570 0.000 0.935 26 K CB -0.138 32.051 32.500 -0.519 0.000 0.715 26 K HN 0.371 nan 8.250 nan 0.000 0.439 27 L N -0.018 120.851 121.223 -0.590 0.000 2.141 27 L HA -0.170 4.170 4.340 0.000 0.000 0.209 27 L C 2.500 179.047 176.870 -0.537 0.000 1.094 27 L CA 0.836 55.365 54.840 -0.517 0.000 0.763 27 L CB -0.488 41.470 42.059 -0.167 0.000 0.908 27 L HN 0.341 nan 8.230 nan 0.000 0.437 28 H N -0.392 118.209 119.070 -0.781 0.000 2.357 28 H HA -0.136 4.420 4.556 0.000 0.000 0.301 28 H C 2.113 176.684 175.328 -1.262 0.000 1.082 28 H CA 1.360 56.621 56.048 -1.312 0.000 1.342 28 H CB -0.005 28.692 29.762 -1.775 0.000 1.389 28 H HN 0.354 nan 8.280 nan 0.000 0.511 29 N N 1.145 119.458 118.700 -0.645 0.000 2.069 29 N HA -0.172 4.568 4.740 0.000 0.000 0.191 29 N C 1.981 177.500 175.510 0.014 0.000 1.031 29 N CA 1.262 54.202 53.050 -0.183 0.000 0.852 29 N CB -0.520 37.833 38.487 -0.224 0.000 1.018 29 N HN 0.297 nan 8.380 nan 0.000 0.423 30 F N -0.291 119.432 119.950 -0.379 0.000 2.186 30 F HA -0.164 4.364 4.527 0.000 0.000 0.299 30 F C 2.624 178.292 175.800 -0.221 0.000 1.090 30 F CA 0.737 58.414 58.000 -0.537 0.000 1.307 30 F CB -0.405 37.742 39.000 -1.421 0.000 1.019 30 F HN 0.258 nan 8.300 nan 0.000 0.489 31 H N -0.330 118.681 119.070 -0.098 0.000 2.352 31 H HA -0.221 4.335 4.556 0.000 0.000 0.299 31 H C 1.947 177.485 175.328 0.350 0.000 1.097 31 H CA 2.296 58.405 56.048 0.102 0.000 1.311 31 H CB -0.273 29.381 29.762 -0.181 0.000 1.377 31 H HN 0.130 nan 8.280 nan 0.000 0.504 32 W N 0.470 121.937 121.300 0.279 0.000 2.441 32 W HA 0.045 4.705 4.660 -0.000 0.000 0.302 32 W C 1.686 178.322 176.519 0.195 0.000 1.191 32 W CA 0.484 57.959 57.345 0.217 0.000 1.327 32 W CB -0.778 28.797 29.460 0.191 0.000 1.128 32 W HN 0.308 nan 8.180 nan 0.000 0.522 33 N N 0.194 119.144 118.700 0.416 0.000 2.412 33 N HA -0.028 4.712 4.740 0.000 0.000 0.184 33 N C 0.625 176.274 175.510 0.232 0.000 1.101 33 N CA 0.151 53.368 53.050 0.279 0.000 0.881 33 N CB 0.307 38.935 38.487 0.235 0.000 0.969 33 N HN -0.164 nan 8.380 nan 0.000 0.459 34 V N 2.571 122.650 119.914 0.274 0.000 2.872 34 V HA 0.038 4.158 4.120 0.000 0.000 0.307 34 V C -0.084 176.212 176.094 0.337 0.000 1.072 34 V CA 0.039 62.489 62.300 0.250 0.000 1.148 34 V CB 0.540 32.534 31.823 0.285 0.000 0.954 34 V HN 0.534 nan 8.190 nan 0.000 0.490 35 N N 3.404 122.241 118.700 0.229 0.000 3.039 35 N HA 0.835 5.575 4.740 0.000 0.000 0.257 35 N C -0.435 175.147 175.510 0.121 0.000 1.497 35 N CA 0.111 53.262 53.050 0.169 0.000 0.861 35 N CB 1.352 39.856 38.487 0.029 0.000 1.479 35 N HN 1.524 nan 8.380 nan 0.000 0.547 36 G N -1.453 107.383 108.800 0.061 0.000 2.592 36 G HA2 -0.068 3.892 3.960 0.000 0.000 0.684 36 G HA3 -0.068 3.892 3.960 0.000 0.000 0.684 36 G C -2.291 172.663 174.900 0.090 0.000 1.291 36 G CA -0.304 44.833 45.100 0.062 0.000 0.891 36 G HN 0.604 nan 8.290 nan 0.000 0.544 37 P HA -0.019 nan 4.420 nan 0.000 0.221 37 P C 1.090 178.481 177.300 0.152 0.000 1.145 37 P CA 1.523 64.689 63.100 0.110 0.000 0.795 37 P CB -0.085 31.661 31.700 0.076 0.000 0.775 38 N N -2.012 116.778 118.700 0.149 0.000 2.276 38 N HA 0.108 4.848 4.740 0.000 0.000 0.212 38 N C 0.834 176.393 175.510 0.082 0.000 1.127 38 N CA -0.319 52.824 53.050 0.156 0.000 0.834 38 N CB -0.641 37.989 38.487 0.239 0.000 1.014 38 N HN 0.008 nan 8.380 nan 0.000 0.491 39 F N 0.746 120.658 119.950 -0.063 0.000 2.065 39 F HA -0.243 4.284 4.527 0.000 0.000 0.298 39 F C 1.325 176.998 175.800 -0.213 0.000 1.112 39 F CA 1.737 59.614 58.000 -0.206 0.000 1.212 39 F CB -0.289 38.445 39.000 -0.443 0.000 0.975 39 F HN 0.025 nan 8.300 nan 0.000 0.476 40 F N 0.139 120.057 119.950 -0.053 0.000 2.134 40 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 40 F C 2.535 178.239 175.800 -0.160 0.000 1.097 40 F CA 1.760 59.684 58.000 -0.128 0.000 1.264 40 F CB -1.256 37.793 39.000 0.082 0.000 1.001 40 F HN -0.093 nan 8.300 nan 0.000 0.479 41 T N 0.670 115.249 114.554 0.042 0.000 2.737 41 T HA -0.128 4.222 4.350 0.000 0.000 0.265 41 T C 2.115 176.661 174.700 -0.256 0.000 1.038 41 T CA 1.213 63.277 62.100 -0.061 0.000 1.144 41 T CB -0.463 68.399 68.868 -0.010 0.000 0.866 41 T HN 0.158 nan 8.240 nan 0.000 0.434 42 L N -0.059 120.950 121.223 -0.357 0.000 2.109 42 L HA -0.039 4.301 4.340 0.000 0.000 0.207 42 L C 2.566 179.100 176.870 -0.560 0.000 1.086 42 L CA 1.303 55.750 54.840 -0.655 0.000 0.760 42 L CB -0.599 41.121 42.059 -0.565 0.000 0.910 42 L HN 0.329 nan 8.230 nan 0.000 0.437 43 H N 0.428 119.175 119.070 -0.538 0.000 2.352 43 H HA -0.250 4.306 4.556 0.000 0.000 0.299 43 H C 2.213 177.462 175.328 -0.131 0.000 1.097 43 H CA 2.244 58.018 56.048 -0.457 0.000 1.311 43 H CB 0.153 29.316 29.762 -0.999 0.000 1.377 43 H HN 0.351 nan 8.280 nan 0.000 0.504 44 E N -0.291 119.793 120.200 -0.194 0.000 2.072 44 E HA -0.192 4.158 4.350 0.000 0.000 0.190 44 E C 2.149 178.594 176.600 -0.259 0.000 0.982 44 E CA 0.962 57.257 56.400 -0.175 0.000 0.803 44 E CB -0.010 29.637 29.700 -0.088 0.000 0.755 44 E HN 0.261 nan 8.360 nan 0.000 0.453 45 K N 0.333 120.518 120.400 -0.359 0.000 2.032 45 K HA -0.143 4.177 4.320 0.000 0.000 0.209 45 K C 1.767 178.150 176.600 -0.361 0.000 1.048 45 K CA 1.776 57.811 56.287 -0.420 0.000 0.927 45 K CB -0.487 31.632 32.500 -0.635 0.000 0.712 45 K HN 0.194 nan 8.250 nan 0.000 0.441 46 F N 0.629 120.442 119.950 -0.229 0.000 2.216 46 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 46 F C 2.418 177.906 175.800 -0.519 0.000 1.085 46 F CA 1.088 58.949 58.000 -0.231 0.000 1.326 46 F CB -0.114 38.843 39.000 -0.071 0.000 1.027 46 F HN 0.307 nan 8.300 nan 0.000 0.497 47 E N 1.038 120.908 120.200 -0.551 0.000 2.072 47 E HA -0.260 4.090 4.350 0.000 0.000 0.191 47 E C 2.127 178.098 176.600 -1.049 0.000 0.985 47 E CA 1.226 56.780 56.400 -1.411 0.000 0.801 47 E CB -0.226 28.924 29.700 -0.916 0.000 0.750 47 E HN 0.506 nan 8.360 nan 0.000 0.452 48 E N 0.510 120.398 120.200 -0.520 0.000 2.058 48 E HA -0.222 4.128 4.350 0.000 0.000 0.194 48 E C 2.247 178.695 176.600 -0.254 0.000 0.997 48 E CA 1.329 57.540 56.400 -0.315 0.000 0.801 48 E CB -0.097 29.488 29.700 -0.191 0.000 0.746 48 E HN 0.375 nan 8.360 nan 0.000 0.450 49 L N 0.369 121.463 121.223 -0.215 0.000 2.056 49 L HA -0.161 4.179 4.340 0.000 0.000 0.207 49 L C 2.715 179.615 176.870 0.049 0.000 1.078 49 L CA 1.298 56.117 54.840 -0.034 0.000 0.749 49 L CB -0.715 41.389 42.059 0.075 0.000 0.901 49 L HN 0.357 nan 8.230 nan 0.000 0.433 50 Y N -1.397 118.842 120.300 -0.101 0.000 2.439 50 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 50 Y C 2.362 178.265 175.900 0.006 0.000 1.130 50 Y CA 0.802 58.834 58.100 -0.115 0.000 1.254 50 Y CB -1.813 36.306 38.460 -0.569 0.000 1.000 50 Y HN -0.088 nan 8.280 nan 0.000 0.554 51 T N 0.668 115.206 114.554 -0.026 0.000 2.777 51 T HA -0.144 4.206 4.350 0.000 0.000 0.266 51 T C 1.541 176.215 174.700 -0.045 0.000 1.040 51 T CA 1.775 63.892 62.100 0.028 0.000 1.141 51 T CB -0.170 68.612 68.868 -0.143 0.000 0.868 51 T HN 0.517 nan 8.240 nan 0.000 0.444 52 E N 0.858 120.983 120.200 -0.124 0.000 2.106 52 E HA -0.019 4.331 4.350 0.000 0.000 0.192 52 E C 2.557 178.813 176.600 -0.572 0.000 0.984 52 E CA 0.792 56.988 56.400 -0.341 0.000 0.806 52 E CB -0.172 29.395 29.700 -0.222 0.000 0.750 52 E HN 0.457 nan 8.360 nan 0.000 0.458 53 A N 0.951 123.696 122.820 -0.125 0.000 1.883 53 A HA -0.241 4.079 4.320 0.000 0.000 0.217 53 A C 2.269 179.857 177.584 0.007 0.000 1.186 53 A CA 1.890 53.977 52.037 0.083 0.000 0.624 53 A CB -0.762 18.605 19.000 0.611 0.000 0.822 53 A HN 0.241 nan 8.150 nan 0.000 0.444 54 S N -0.670 115.082 115.700 0.088 0.000 2.383 54 S HA -0.075 4.395 4.470 0.000 0.000 0.229 54 S C 1.993 176.506 174.600 -0.145 0.000 1.030 54 S CA 1.870 60.040 58.200 -0.051 0.000 1.002 54 S CB -0.664 62.561 63.200 0.041 0.000 0.829 54 S HN 0.726 nan 8.310 nan 0.000 0.467 55 G N 0.522 109.178 108.800 -0.239 0.000 2.408 55 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 55 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 55 G C 1.321 176.050 174.900 -0.284 0.000 1.150 55 G CA 0.748 45.683 45.100 -0.276 0.000 0.776 55 G HN 0.590 nan 8.290 nan 0.000 0.542 56 H N 0.640 119.508 119.070 -0.337 0.000 2.357 56 H HA 0.007 4.563 4.556 0.000 0.000 0.301 56 H C 2.753 177.931 175.328 -0.250 0.000 1.082 56 H CA 0.742 56.513 56.048 -0.462 0.000 1.342 56 H CB -0.287 28.794 29.762 -1.136 0.000 1.389 56 H HN 0.183 nan 8.280 nan 0.000 0.511 57 I N 0.992 121.540 120.570 -0.036 0.000 2.118 57 I HA -0.270 3.900 4.170 0.000 0.000 0.241 57 I C 2.260 178.370 176.117 -0.013 0.000 1.070 57 I CA 1.617 62.933 61.300 0.025 0.000 1.327 57 I CB -0.907 37.090 38.000 -0.005 0.000 1.034 57 I HN 0.170 nan 8.210 nan 0.000 0.405 58 D N 0.494 120.863 120.400 -0.051 0.000 2.097 58 D HA -0.158 4.482 4.640 0.000 0.000 0.197 58 D C 2.242 178.523 176.300 -0.032 0.000 0.984 58 D CA 2.135 56.108 54.000 -0.045 0.000 0.826 58 D CB 0.097 40.861 40.800 -0.060 0.000 0.973 58 D HN 0.428 nan 8.370 nan 0.000 0.460 59 T N -1.382 113.149 114.554 -0.038 0.000 2.746 59 T HA -0.130 4.220 4.350 0.000 0.000 0.267 59 T C 2.319 177.012 174.700 -0.011 0.000 1.039 59 T CA 0.960 63.044 62.100 -0.026 0.000 1.142 59 T CB -0.744 68.108 68.868 -0.026 0.000 0.866 59 T HN 0.148 nan 8.240 nan 0.000 0.444 60 L N 1.181 122.403 121.223 -0.003 0.000 2.017 60 L HA 0.011 4.351 4.340 0.000 0.000 0.208 60 L C 3.405 180.286 176.870 0.018 0.000 1.073 60 L CA 1.412 56.262 54.840 0.017 0.000 0.745 60 L CB -0.854 41.235 42.059 0.050 0.000 0.894 60 L HN 0.406 nan 8.230 nan 0.000 0.432 61 A N -0.248 122.581 122.820 0.016 0.000 1.902 61 A HA -0.222 4.098 4.320 0.000 0.000 0.217 61 A C 2.142 179.728 177.584 0.003 0.000 1.181 61 A CA 1.700 53.744 52.037 0.012 0.000 0.623 61 A CB -0.445 18.558 19.000 0.006 0.000 0.818 61 A HN 0.467 nan 8.150 nan 0.000 0.443 62 E N -1.188 119.010 120.200 -0.003 0.000 2.274 62 E HA -0.152 4.198 4.350 0.000 0.000 0.194 62 E C 2.185 178.783 176.600 -0.003 0.000 0.996 62 E CA 0.810 57.206 56.400 -0.006 0.000 0.840 62 E CB -0.036 29.657 29.700 -0.012 0.000 0.772 62 E HN 0.451 nan 8.360 nan 0.000 0.491 63 R N 0.809 121.308 120.500 -0.001 0.000 2.090 63 R HA -0.071 4.269 4.340 0.000 0.000 0.228 63 R C 1.977 178.279 176.300 0.003 0.000 1.110 63 R CA 0.868 56.968 56.100 -0.000 0.000 0.973 63 R CB -0.620 29.680 30.300 0.001 0.000 0.869 63 R HN -0.011 nan 8.270 nan 0.000 0.440 64 V N 0.878 120.796 119.914 0.006 0.000 2.287 64 V HA -0.253 3.867 4.120 0.000 0.000 0.248 64 V C 2.297 178.393 176.094 0.004 0.000 1.053 64 V CA 1.998 64.303 62.300 0.007 0.000 1.027 64 V CB -0.462 31.367 31.823 0.011 0.000 0.646 64 V HN 0.291 nan 8.190 nan 0.000 0.447 65 L N -0.249 120.975 121.223 0.002 0.000 2.046 65 L HA -0.162 4.178 4.340 0.000 0.000 0.208 65 L C 2.539 179.409 176.870 -0.000 0.000 1.077 65 L CA 1.680 56.521 54.840 0.000 0.000 0.747 65 L CB -0.612 41.446 42.059 -0.002 0.000 0.896 65 L HN 0.277 nan 8.230 nan 0.000 0.432 66 S N 0.171 115.871 115.700 -0.001 0.000 2.442 66 S HA -0.064 4.406 4.470 0.000 0.000 0.236 66 S C 1.601 176.201 174.600 -0.001 0.000 1.007 66 S CA 1.163 59.362 58.200 -0.002 0.000 0.965 66 S CB -0.237 62.961 63.200 -0.003 0.000 0.773 66 S HN 0.561 nan 8.310 nan 0.000 0.504 67 I N -2.836 117.735 120.570 0.001 0.000 3.941 67 I HA 0.541 4.711 4.170 0.000 0.000 0.335 67 I C 1.083 177.201 176.117 0.002 0.000 1.402 67 I CA 0.132 61.433 61.300 0.001 0.000 1.112 67 I CB -0.050 37.952 38.000 0.002 0.000 1.043 67 I HN 0.202 nan 8.210 nan 0.000 0.395 68 G N 0.866 109.667 108.800 0.001 0.000 2.157 68 G HA2 -0.179 3.781 3.960 0.000 0.000 0.239 68 G HA3 -0.179 3.781 3.960 0.000 0.000 0.239 68 G C 0.437 175.338 174.900 0.002 0.000 0.982 68 G CA -0.241 44.859 45.100 0.001 0.000 0.650 68 G HN 0.836 nan 8.290 nan 0.000 0.527 69 G N -0.751 108.051 108.800 0.003 0.000 2.557 69 G HA2 0.639 4.599 3.960 0.000 0.000 0.302 69 G HA3 0.639 4.599 3.960 0.000 0.000 0.302 69 G C -0.297 174.605 174.900 0.004 0.000 1.311 69 G CA 0.356 45.459 45.100 0.004 0.000 1.030 69 G HN 0.793 nan 8.290 nan 0.000 0.509 70 S N 1.641 117.344 115.700 0.005 0.000 2.519 70 S HA 0.562 5.032 4.470 0.000 0.000 0.309 70 S C -2.451 172.153 174.600 0.007 0.000 1.100 70 S CA -0.732 57.471 58.200 0.005 0.000 1.059 70 S CB 2.193 65.395 63.200 0.004 0.000 1.008 70 S HN 0.540 nan 8.310 nan 0.000 0.478 71 P HA 0.270 nan 4.420 nan 0.000 0.275 71 P C -0.586 176.721 177.300 0.011 0.000 1.228 71 P CA -0.404 62.702 63.100 0.011 0.000 0.786 71 P CB 0.625 32.331 31.700 0.009 0.000 0.927 72 I N 1.954 122.534 120.570 0.017 0.000 2.598 72 I HA 0.092 4.262 4.170 0.000 0.000 0.284 72 I C 1.008 177.133 176.117 0.014 0.000 1.140 72 I CA 0.512 61.822 61.300 0.016 0.000 1.420 72 I CB 0.381 38.394 38.000 0.021 0.000 1.387 72 I HN 0.450 nan 8.210 nan 0.000 0.553 73 A N 4.896 127.721 122.820 0.008 0.000 3.045 73 A HA 0.459 4.779 4.320 0.000 0.000 0.244 73 A C -0.040 177.545 177.584 0.002 0.000 0.917 73 A CA -0.234 51.805 52.037 0.003 0.000 1.075 73 A CB 0.177 19.176 19.000 -0.001 0.000 1.202 73 A HN 0.675 nan 8.150 nan 0.000 0.486 74 T N -3.261 111.296 114.554 0.005 0.000 2.889 74 T HA 0.529 4.879 4.350 0.000 0.000 0.315 74 T C 0.683 175.387 174.700 0.008 0.000 1.291 74 T CA -0.647 61.455 62.100 0.005 0.000 1.028 74 T CB 0.723 69.594 68.868 0.004 0.000 1.235 74 T HN 0.017 nan 8.240 nan 0.000 0.491 75 L N 1.084 122.312 121.223 0.009 0.000 2.156 75 L HA 0.102 4.442 4.340 0.000 0.000 0.208 75 L C 3.156 180.031 176.870 0.009 0.000 1.095 75 L CA 1.442 56.289 54.840 0.012 0.000 0.770 75 L CB -1.027 41.040 42.059 0.013 0.000 0.914 75 L HN 0.946 nan 8.230 nan 0.000 0.439 76 A N 0.631 123.455 122.820 0.006 0.000 1.877 76 A HA -0.178 4.142 4.320 0.000 0.000 0.216 76 A C 2.548 180.135 177.584 0.005 0.000 1.186 76 A CA 1.894 53.934 52.037 0.005 0.000 0.620 76 A CB -0.664 18.338 19.000 0.004 0.000 0.822 76 A HN 0.384 nan 8.150 nan 0.000 0.443 77 A N -0.881 121.942 122.820 0.006 0.000 1.969 77 A HA 0.000 4.320 4.320 0.000 0.000 0.218 77 A C 2.413 180.002 177.584 0.008 0.000 1.169 77 A CA 1.900 53.940 52.037 0.006 0.000 0.635 77 A CB -0.698 18.306 19.000 0.007 0.000 0.810 77 A HN 0.444 nan 8.150 nan 0.000 0.445 78 S N -0.107 115.600 115.700 0.010 0.000 2.355 78 S HA -0.067 4.403 4.470 0.000 0.000 0.222 78 S C 1.825 176.427 174.600 0.004 0.000 1.031 78 S CA 1.323 59.531 58.200 0.013 0.000 0.993 78 S CB -0.422 62.790 63.200 0.020 0.000 0.859 78 S HN 0.519 nan 8.310 nan 0.000 0.453 79 L N 1.036 122.260 121.223 0.002 0.000 2.083 79 L HA -0.156 4.184 4.340 0.000 0.000 0.209 79 L C 2.670 179.537 176.870 -0.005 0.000 1.083 79 L CA 1.438 56.276 54.840 -0.004 0.000 0.752 79 L CB -0.411 41.647 42.059 -0.002 0.000 0.899 79 L HN 0.363 nan 8.230 nan 0.000 0.433 80 E N -0.104 120.095 120.200 -0.001 0.000 2.072 80 E HA -0.216 4.134 4.350 0.000 0.000 0.191 80 E C 1.933 178.532 176.600 -0.002 0.000 0.985 80 E CA 1.200 57.600 56.400 -0.001 0.000 0.801 80 E CB 0.246 29.947 29.700 0.001 0.000 0.750 80 E HN 0.319 nan 8.360 nan 0.000 0.452 81 E N 0.055 120.254 120.200 -0.001 0.000 2.364 81 E HA 0.169 4.519 4.350 0.000 0.000 0.196 81 E C 0.217 176.812 176.600 -0.008 0.000 0.990 81 E CA 0.512 56.912 56.400 -0.001 0.000 0.886 81 E CB 0.218 29.921 29.700 0.004 0.000 0.866 81 E HN 0.273 nan 8.360 nan 0.000 0.493 82 A N 1.627 124.439 122.820 -0.013 0.000 2.498 82 A HA 0.141 4.462 4.320 0.000 0.000 0.239 82 A C 1.306 178.870 177.584 -0.033 0.000 1.068 82 A CA 0.511 52.531 52.037 -0.029 0.000 0.766 82 A CB 0.275 19.252 19.000 -0.037 0.000 1.003 82 A HN 0.158 nan 8.150 nan 0.000 0.497 83 S N 1.656 117.329 115.700 -0.044 0.000 2.517 83 S HA 0.210 4.680 4.470 0.000 0.000 0.214 83 S C 0.511 175.082 174.600 -0.048 0.000 0.991 83 S CA -0.123 58.055 58.200 -0.038 0.000 0.906 83 S CB -0.139 63.041 63.200 -0.033 0.000 0.789 83 S HN 0.549 nan 8.310 nan 0.000 0.513 84 I N 3.667 124.194 120.570 -0.072 0.000 2.395 84 I HA 0.244 4.414 4.170 0.000 0.000 0.289 84 I C 0.339 176.417 176.117 -0.066 0.000 1.023 84 I CA -0.436 60.814 61.300 -0.084 0.000 1.350 84 I CB 1.079 38.996 38.000 -0.138 0.000 1.409 84 I HN 0.353 nan 8.210 nan 0.000 0.507 85 K N 6.092 126.460 120.400 -0.055 0.000 2.118 85 K HA 0.425 4.745 4.320 0.000 0.000 0.267 85 K C -0.324 176.240 176.600 -0.059 0.000 0.991 85 K CA -0.731 55.531 56.287 -0.043 0.000 0.916 85 K CB 1.550 34.036 32.500 -0.023 0.000 1.041 85 K HN 0.454 nan 8.250 nan 0.000 0.455 86 E N 0.830 120.999 120.200 -0.053 0.000 2.392 86 E HA 0.139 4.489 4.350 0.000 0.000 0.259 86 E C -0.027 176.540 176.600 -0.055 0.000 1.108 86 E CA -0.519 55.837 56.400 -0.073 0.000 0.916 86 E CB 0.856 30.527 29.700 -0.049 0.000 0.989 86 E HN 0.726 nan 8.360 nan 0.000 0.432 87 A N 0.994 123.761 122.820 -0.089 0.000 2.448 87 A HA 0.028 4.348 4.320 0.000 0.000 0.239 87 A C 1.299 178.913 177.584 0.048 0.000 1.080 87 A CA 0.394 52.437 52.037 0.009 0.000 0.779 87 A CB 0.130 19.120 19.000 -0.017 0.000 1.026 87 A HN 0.771 nan 8.150 nan 0.000 0.499 88 T N -1.653 112.953 114.554 0.087 0.000 3.014 88 T HA 0.381 4.731 4.350 0.000 0.000 0.263 88 T C 1.435 176.174 174.700 0.064 0.000 1.078 88 T CA 1.276 63.411 62.100 0.058 0.000 1.135 88 T CB -0.036 68.861 68.868 0.049 0.000 0.895 88 T HN 2.426 nan 8.240 nan 0.000 0.480 89 G N 0.290 109.148 108.800 0.096 0.000 2.238 89 G HA2 -0.089 3.871 3.960 0.000 0.000 0.217 89 G HA3 -0.089 3.871 3.960 0.000 0.000 0.217 89 G C 0.877 175.824 174.900 0.079 0.000 0.996 89 G CA -0.111 45.046 45.100 0.094 0.000 0.632 89 G HN 1.102 nan 8.290 nan 0.000 0.503 90 G N 0.255 109.090 108.800 0.058 0.000 3.575 90 G HA2 0.515 4.475 3.960 0.000 0.000 0.273 90 G HA3 0.515 4.475 3.960 0.000 0.000 0.273 90 G C 0.158 175.066 174.900 0.013 0.000 1.053 90 G CA 0.284 45.404 45.100 0.034 0.000 0.803 90 G HN 0.449 nan 8.290 nan 0.000 0.528 91 E N 1.410 121.612 120.200 0.002 0.000 2.384 91 E HA 0.334 4.684 4.350 0.000 0.000 0.266 91 E C 0.874 177.422 176.600 -0.087 0.000 1.012 91 E CA -0.005 56.351 56.400 -0.074 0.000 0.901 91 E CB 0.989 30.568 29.700 -0.201 0.000 0.967 91 E HN 0.321 nan 8.360 nan 0.000 0.435 92 S N 1.743 117.398 115.700 -0.075 0.000 2.645 92 S HA 0.424 4.894 4.470 0.000 0.000 0.266 92 S C 1.251 175.808 174.600 -0.071 0.000 1.258 92 S CA -0.332 57.842 58.200 -0.044 0.000 0.990 92 S CB 1.427 64.615 63.200 -0.021 0.000 0.967 92 S HN 0.568 nan 8.310 nan 0.000 0.556 93 A N 1.515 124.329 122.820 -0.010 0.000 1.892 93 A HA 0.040 4.360 4.320 0.000 0.000 0.218 93 A C 2.416 180.011 177.584 0.019 0.000 1.188 93 A CA 2.151 54.200 52.037 0.020 0.000 0.631 93 A CB -1.776 17.277 19.000 0.089 0.000 0.822 93 A HN 1.396 nan 8.150 nan 0.000 0.447 94 A N -0.417 122.433 122.820 0.050 0.000 1.930 94 A HA -0.149 4.171 4.320 0.000 0.000 0.217 94 A C 1.894 179.474 177.584 -0.006 0.000 1.175 94 A CA 1.584 53.668 52.037 0.078 0.000 0.627 94 A CB -0.503 18.535 19.000 0.065 0.000 0.815 94 A HN 0.658 nan 8.150 nan 0.000 0.443 95 E N -0.656 119.505 120.200 -0.066 0.000 2.204 95 E HA -0.132 4.218 4.350 0.000 0.000 0.194 95 E C 2.010 178.469 176.600 -0.235 0.000 0.989 95 E CA 1.113 57.447 56.400 -0.109 0.000 0.824 95 E CB -0.250 29.392 29.700 -0.097 0.000 0.756 95 E HN 0.668 nan 8.360 nan 0.000 0.477 96 M N 0.248 119.606 119.600 -0.403 0.000 2.077 96 M HA -0.159 4.321 4.480 0.000 0.000 0.261 96 M C 2.432 178.523 176.300 -0.348 0.000 1.070 96 M CA 1.194 55.965 55.300 -0.882 0.000 1.125 96 M CB -0.197 31.772 32.600 -1.052 0.000 1.339 96 M HN 0.010 nan 8.290 nan 0.000 0.409 97 V N -0.588 119.266 119.914 -0.101 0.000 2.287 97 V HA -0.275 3.845 4.120 0.000 0.000 0.248 97 V C 2.454 178.519 176.094 -0.049 0.000 1.053 97 V CA 2.203 64.478 62.300 -0.043 0.000 1.027 97 V CB -0.859 30.914 31.823 -0.083 0.000 0.646 97 V HN 0.516 nan 8.190 nan 0.000 0.447 98 S N -0.715 114.964 115.700 -0.035 0.000 2.382 98 S HA -0.227 4.243 4.470 0.000 0.000 0.228 98 S C 2.313 176.894 174.600 -0.031 0.000 1.027 98 S CA 1.996 60.185 58.200 -0.018 0.000 0.991 98 S CB -0.376 62.819 63.200 -0.008 0.000 0.823 98 S HN 0.624 nan 8.310 nan 0.000 0.469 99 S N 0.062 115.733 115.700 -0.049 0.000 2.368 99 S HA -0.048 4.422 4.470 0.000 0.000 0.224 99 S C 1.800 176.385 174.600 -0.026 0.000 1.029 99 S CA 1.419 59.619 58.200 -0.000 0.000 0.988 99 S CB -0.437 62.810 63.200 0.078 0.000 0.838 99 S HN 0.397 nan 8.310 nan 0.000 0.462 100 V N 1.474 121.343 119.914 -0.074 0.000 2.427 100 V HA -0.084 4.036 4.120 0.000 0.000 0.248 100 V C 2.476 178.335 176.094 -0.393 0.000 1.051 100 V CA 1.531 63.635 62.300 -0.327 0.000 1.048 100 V CB -0.643 30.956 31.823 -0.375 0.000 0.666 100 V HN 0.408 nan 8.190 nan 0.000 0.456 101 V N 0.743 120.556 119.914 -0.168 0.000 2.295 101 V HA -0.242 3.878 4.120 0.000 0.000 0.246 101 V C 2.377 178.484 176.094 0.022 0.000 1.049 101 V CA 2.174 64.451 62.300 -0.038 0.000 1.024 101 V CB -0.804 31.028 31.823 0.014 0.000 0.648 101 V HN 0.568 nan 8.190 nan 0.000 0.447 102 N N 0.365 119.066 118.700 0.002 0.000 2.084 102 N HA -0.161 4.579 4.740 0.000 0.000 0.190 102 N C 1.558 177.090 175.510 0.037 0.000 1.030 102 N CA 1.738 54.802 53.050 0.024 0.000 0.849 102 N CB -0.541 37.953 38.487 0.011 0.000 1.012 102 N HN 0.473 nan 8.380 nan 0.000 0.423 103 D N 0.296 120.700 120.400 0.006 0.000 2.097 103 D HA -0.072 4.568 4.640 0.000 0.000 0.195 103 D C 1.974 178.385 176.300 0.184 0.000 0.989 103 D CA 0.737 54.755 54.000 0.030 0.000 0.827 103 D CB -0.573 40.203 40.800 -0.041 0.000 0.966 103 D HN 0.312 nan 8.370 nan 0.000 0.456 104 F N 0.588 120.532 119.950 -0.009 0.000 2.171 104 F HA -0.174 4.353 4.527 0.000 0.000 0.300 104 F C 2.452 178.276 175.800 0.041 0.000 1.090 104 F CA 0.116 58.136 58.000 0.033 0.000 1.293 104 F CB -0.009 39.052 39.000 0.102 0.000 1.013 104 F HN -0.142 nan 8.300 nan 0.000 0.486 105 V N -0.067 119.989 119.914 0.236 0.000 2.343 105 V HA -0.313 3.807 4.120 0.000 0.000 0.247 105 V C 1.858 178.008 176.094 0.094 0.000 1.051 105 V CA 2.148 64.534 62.300 0.143 0.000 1.036 105 V CB -0.530 31.359 31.823 0.109 0.000 0.654 105 V HN 0.263 nan 8.190 nan 0.000 0.451 106 D N 0.121 120.567 120.400 0.077 0.000 2.097 106 D HA -0.136 4.504 4.640 0.000 0.000 0.195 106 D C 2.073 178.390 176.300 0.029 0.000 0.989 106 D CA 1.351 55.375 54.000 0.039 0.000 0.827 106 D CB -0.179 40.632 40.800 0.018 0.000 0.966 106 D HN 0.352 nan 8.370 nan 0.000 0.456 107 L N -0.303 120.939 121.223 0.031 0.000 2.083 107 L HA -0.143 4.197 4.340 0.000 0.000 0.209 107 L C 2.592 179.478 176.870 0.026 0.000 1.083 107 L CA 0.543 55.385 54.840 0.004 0.000 0.752 107 L CB -0.461 41.580 42.059 -0.031 0.000 0.899 107 L HN 0.028 nan 8.230 nan 0.000 0.433 108 V N 0.426 120.368 119.914 0.047 0.000 2.332 108 V HA -0.238 3.882 4.120 0.000 0.000 0.248 108 V C 2.638 178.751 176.094 0.033 0.000 1.055 108 V CA 2.106 64.432 62.300 0.042 0.000 1.038 108 V CB -1.154 30.706 31.823 0.062 0.000 0.651 108 V HN 0.580 nan 8.190 nan 0.000 0.450 109 G N -0.730 108.090 108.800 0.034 0.000 2.418 109 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 109 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 109 G C 1.456 176.367 174.900 0.018 0.000 1.158 109 G CA 0.824 45.940 45.100 0.026 0.000 0.771 109 G HN 0.577 nan 8.290 nan 0.000 0.545 110 E N 0.030 120.240 120.200 0.015 0.000 2.106 110 E HA -0.000 4.350 4.350 0.000 0.000 0.192 110 E C 2.558 179.168 176.600 0.015 0.000 0.984 110 E CA 0.332 56.739 56.400 0.011 0.000 0.806 110 E CB -0.155 29.548 29.700 0.004 0.000 0.750 110 E HN 0.379 nan 8.360 nan 0.000 0.458 111 L N 0.959 122.193 121.223 0.019 0.000 2.093 111 L HA -0.187 4.153 4.340 0.000 0.000 0.208 111 L C 2.343 179.221 176.870 0.013 0.000 1.085 111 L CA 1.183 56.034 54.840 0.019 0.000 0.755 111 L CB -0.229 41.841 42.059 0.018 0.000 0.904 111 L HN 0.040 nan 8.230 nan 0.000 0.435 112 K N -0.498 119.911 120.400 0.014 0.000 2.057 112 K HA -0.135 4.185 4.320 0.000 0.000 0.207 112 K C 2.047 178.653 176.600 0.010 0.000 1.049 112 K CA 1.186 57.480 56.287 0.012 0.000 0.931 112 K CB -0.242 32.266 32.500 0.014 0.000 0.714 112 K HN 0.078 nan 8.250 nan 0.000 0.440 113 V N 1.415 121.336 119.914 0.011 0.000 2.295 113 V HA -0.264 3.856 4.120 0.000 0.000 0.246 113 V C 2.352 178.451 176.094 0.009 0.000 1.049 113 V CA 2.085 64.391 62.300 0.009 0.000 1.024 113 V CB -0.657 31.171 31.823 0.009 0.000 0.648 113 V HN 0.374 nan 8.190 nan 0.000 0.447 114 A N -0.126 122.701 122.820 0.011 0.000 1.902 114 A HA -0.235 4.085 4.320 0.000 0.000 0.217 114 A C 2.353 179.942 177.584 0.009 0.000 1.181 114 A CA 1.886 53.929 52.037 0.011 0.000 0.623 114 A CB -0.495 18.515 19.000 0.016 0.000 0.818 114 A HN 0.518 nan 8.150 nan 0.000 0.443 115 R N -0.662 119.843 120.500 0.008 0.000 2.081 115 R HA -0.160 4.180 4.340 0.000 0.000 0.235 115 R C 2.028 178.331 176.300 0.004 0.000 1.131 115 R CA 1.631 57.734 56.100 0.005 0.000 0.960 115 R CB -0.448 29.854 30.300 0.004 0.000 0.856 115 R HN 0.714 nan 8.270 nan 0.000 0.436 116 D N 0.015 120.418 120.400 0.005 0.000 2.117 116 D HA -0.131 4.509 4.640 0.000 0.000 0.197 116 D C 1.681 177.983 176.300 0.004 0.000 0.987 116 D CA 0.984 54.987 54.000 0.004 0.000 0.829 116 D CB 0.202 41.005 40.800 0.005 0.000 0.961 116 D HN -0.045 nan 8.370 nan 0.000 0.460 117 V N 0.520 120.437 119.914 0.005 0.000 2.358 117 V HA -0.155 3.965 4.120 0.000 0.000 0.246 117 V C 2.536 178.633 176.094 0.004 0.000 1.047 117 V CA 1.646 63.949 62.300 0.005 0.000 1.035 117 V CB -0.805 31.022 31.823 0.006 0.000 0.658 117 V HN 0.369 nan 8.190 nan 0.000 0.452 118 A N -0.228 122.595 122.820 0.005 0.000 1.902 118 A HA -0.246 4.074 4.320 0.000 0.000 0.217 118 A C 2.022 179.608 177.584 0.002 0.000 1.181 118 A CA 1.945 53.984 52.037 0.004 0.000 0.623 118 A CB -0.613 18.389 19.000 0.004 0.000 0.818 118 A HN 0.523 nan 8.150 nan 0.000 0.443 119 D N -0.466 119.936 120.400 0.002 0.000 2.144 119 D HA -0.063 4.577 4.640 0.000 0.000 0.199 119 D C 2.205 178.506 176.300 0.001 0.000 0.984 119 D CA 1.779 55.779 54.000 0.001 0.000 0.834 119 D CB -0.340 40.461 40.800 0.001 0.000 0.955 119 D HN 0.664 nan 8.370 nan 0.000 0.465 120 E N 0.580 120.781 120.200 0.002 0.000 2.268 120 E HA 0.087 4.437 4.350 0.000 0.000 0.195 120 E C 1.838 178.439 176.600 0.002 0.000 0.995 120 E CA 1.169 57.571 56.400 0.002 0.000 0.836 120 E CB -0.508 29.194 29.700 0.002 0.000 0.763 120 E HN 0.315 nan 8.360 nan 0.000 0.491 121 A N 0.405 123.226 122.820 0.002 0.000 2.337 121 A HA 0.301 4.621 4.320 0.000 0.000 0.227 121 A C 0.519 178.103 177.584 0.001 0.000 1.259 121 A CA 0.664 52.702 52.037 0.002 0.000 0.870 121 A CB -0.050 18.951 19.000 0.002 0.000 0.927 121 A HN 0.256 nan 8.150 nan 0.000 0.497 122 D N 0.050 120.451 120.400 0.001 0.000 2.772 122 D HA -0.152 4.488 4.640 0.000 0.000 0.233 122 D C -0.410 175.890 176.300 0.000 0.000 1.143 122 D CA 1.473 55.473 54.000 0.000 0.000 0.700 122 D CB -0.860 39.940 40.800 0.000 0.000 1.076 122 D HN 0.586 nan 8.370 nan 0.000 0.430 123 D N 0.232 120.632 120.400 0.000 0.000 2.590 123 D HA 0.189 4.829 4.640 0.000 0.000 0.280 123 D C 1.192 177.491 176.300 -0.000 0.000 1.197 123 D CA -0.353 53.647 54.000 0.000 0.000 0.967 123 D CB 0.519 41.319 40.800 0.001 0.000 0.987 123 D HN -0.053 nan 8.370 nan 0.000 0.508 124 E N 1.077 121.276 120.200 -0.001 0.000 2.153 124 E HA -0.075 4.275 4.350 0.000 0.000 0.194 124 E C 1.912 178.510 176.600 -0.003 0.000 0.988 124 E CA 1.143 57.542 56.400 -0.002 0.000 0.811 124 E CB 0.074 29.772 29.700 -0.002 0.000 0.746 124 E HN 0.504 nan 8.360 nan 0.000 0.466 125 A N -0.441 122.378 122.820 -0.003 0.000 1.933 125 A HA -0.195 4.125 4.320 0.000 0.000 0.218 125 A C 2.376 179.957 177.584 -0.004 0.000 1.175 125 A CA 2.047 54.081 52.037 -0.004 0.000 0.628 125 A CB -0.882 18.116 19.000 -0.004 0.000 0.814 125 A HN 0.283 nan 8.150 nan 0.000 0.444 126 T N 0.041 114.593 114.554 -0.002 0.000 2.737 126 T HA 0.042 4.392 4.350 0.000 0.000 0.265 126 T C 2.262 176.961 174.700 -0.002 0.000 1.038 126 T CA 1.451 63.551 62.100 -0.001 0.000 1.144 126 T CB -0.431 68.438 68.868 0.002 0.000 0.866 126 T HN 0.591 nan 8.240 nan 0.000 0.434 127 A N 1.515 124.334 122.820 -0.002 0.000 1.908 127 A HA -0.191 4.129 4.320 0.000 0.000 0.218 127 A C 2.074 179.655 177.584 -0.005 0.000 1.181 127 A CA 2.256 54.291 52.037 -0.002 0.000 0.627 127 A CB -0.908 18.091 19.000 -0.001 0.000 0.818 127 A HN 0.533 nan 8.150 nan 0.000 0.445 128 D N -0.515 119.881 120.400 -0.006 0.000 2.117 128 D HA -0.205 4.435 4.640 0.000 0.000 0.197 128 D C 2.093 178.386 176.300 -0.012 0.000 0.987 128 D CA 1.884 55.879 54.000 -0.009 0.000 0.829 128 D CB -0.241 40.555 40.800 -0.008 0.000 0.961 128 D HN 0.565 nan 8.370 nan 0.000 0.460 129 M N -0.508 119.085 119.600 -0.013 0.000 2.117 129 M HA -0.114 4.366 4.480 0.000 0.000 0.262 129 M C 1.716 178.000 176.300 -0.027 0.000 1.065 129 M CA 1.420 56.709 55.300 -0.018 0.000 1.114 129 M CB -0.281 32.311 32.600 -0.014 0.000 1.361 129 M HN 0.045 nan 8.290 nan 0.000 0.408 130 L N 0.331 121.542 121.223 -0.020 0.000 2.083 130 L HA -0.181 4.159 4.340 0.000 0.000 0.209 130 L C 2.265 179.119 176.870 -0.027 0.000 1.083 130 L CA 1.438 56.265 54.840 -0.022 0.000 0.752 130 L CB -1.018 41.038 42.059 -0.004 0.000 0.899 130 L HN 0.400 nan 8.230 nan 0.000 0.433 131 D N 0.233 120.622 120.400 -0.019 0.000 2.117 131 D HA -0.166 4.474 4.640 0.000 0.000 0.197 131 D C 2.171 178.456 176.300 -0.025 0.000 0.987 131 D CA 1.380 55.370 54.000 -0.017 0.000 0.829 131 D CB 0.164 40.957 40.800 -0.011 0.000 0.961 131 D HN 0.234 nan 8.370 nan 0.000 0.460 132 A N -0.145 122.658 122.820 -0.028 0.000 1.933 132 A HA -0.134 4.186 4.320 0.000 0.000 0.218 132 A C 2.200 179.757 177.584 -0.046 0.000 1.175 132 A CA 1.203 53.223 52.037 -0.029 0.000 0.628 132 A CB -0.626 18.361 19.000 -0.022 0.000 0.814 132 A HN 0.275 nan 8.150 nan 0.000 0.444 133 I N -0.148 120.370 120.570 -0.087 0.000 2.252 133 I HA -0.194 3.976 4.170 0.000 0.000 0.245 133 I C 2.354 178.401 176.117 -0.116 0.000 1.102 133 I CA 1.703 62.892 61.300 -0.186 0.000 1.385 133 I CB -0.551 37.245 38.000 -0.340 0.000 1.064 133 I HN 0.518 nan 8.210 nan 0.000 0.414 134 E N 0.809 120.971 120.200 -0.064 0.000 2.058 134 E HA -0.286 4.064 4.350 0.000 0.000 0.194 134 E C 2.318 178.907 176.600 -0.019 0.000 0.997 134 E CA 1.504 57.886 56.400 -0.030 0.000 0.801 134 E CB -0.120 29.574 29.700 -0.010 0.000 0.746 134 E HN 0.467 nan 8.360 nan 0.000 0.450 135 A N 0.733 123.541 122.820 -0.020 0.000 1.908 135 A HA -0.145 4.175 4.320 0.000 0.000 0.218 135 A C 2.421 179.993 177.584 -0.019 0.000 1.181 135 A CA 1.940 53.970 52.037 -0.011 0.000 0.627 135 A CB -1.241 17.750 19.000 -0.015 0.000 0.818 135 A HN 0.472 nan 8.150 nan 0.000 0.445 136 G N -0.343 108.433 108.800 -0.040 0.000 2.418 136 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 136 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 136 G C 1.542 176.403 174.900 -0.065 0.000 1.158 136 G CA 0.979 46.033 45.100 -0.077 0.000 0.771 136 G HN 0.438 nan 8.290 nan 0.000 0.545 137 L N 0.048 121.252 121.223 -0.032 0.000 2.056 137 L HA -0.040 4.300 4.340 0.000 0.000 0.207 137 L C 2.850 179.801 176.870 0.135 0.000 1.078 137 L CA 1.175 55.995 54.840 -0.033 0.000 0.749 137 L CB -0.486 41.467 42.059 -0.177 0.000 0.901 137 L HN 0.291 nan 8.230 nan 0.000 0.433 138 E N 0.221 120.477 120.200 0.095 0.000 2.110 138 E HA -0.273 4.077 4.350 0.000 0.000 0.193 138 E C 2.141 178.859 176.600 0.197 0.000 0.988 138 E CA 1.188 57.671 56.400 0.138 0.000 0.804 138 E CB -0.002 29.750 29.700 0.087 0.000 0.745 138 E HN 0.350 nan 8.360 nan 0.000 0.458 139 K N 0.166 120.653 120.400 0.145 0.000 2.062 139 K HA -0.155 4.165 4.320 0.000 0.000 0.205 139 K C 2.089 178.827 176.600 0.231 0.000 1.051 139 K CA 1.064 57.485 56.287 0.222 0.000 0.941 139 K CB 0.043 32.589 32.500 0.076 0.000 0.719 139 K HN 0.156 nan 8.250 nan 0.000 0.440 140 H N 0.144 119.340 119.070 0.210 0.000 2.387 140 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 140 H C 2.222 177.667 175.328 0.195 0.000 1.090 140 H CA 1.477 57.645 56.048 0.201 0.000 1.332 140 H CB -0.217 29.779 29.762 0.389 0.000 1.386 140 H HN 0.021 nan 8.280 nan 0.000 0.516 141 V N 0.675 120.830 119.914 0.401 0.000 2.332 141 V HA -0.259 3.861 4.120 0.000 0.000 0.248 141 V C 2.392 178.631 176.094 0.241 0.000 1.055 141 V CA 1.897 64.379 62.300 0.303 0.000 1.038 141 V CB -0.668 31.329 31.823 0.290 0.000 0.651 141 V HN 0.557 nan 8.190 nan 0.000 0.450 142 W N 0.681 122.059 121.300 0.130 0.000 2.335 142 W HA -0.223 4.436 4.660 -0.000 0.000 0.311 142 W C 2.237 178.818 176.519 0.103 0.000 1.213 142 W CA 1.946 59.347 57.345 0.095 0.000 1.274 142 W CB -0.588 28.912 29.460 0.067 0.000 1.148 142 W HN 0.176 nan 8.180 nan 0.000 0.498 143 M N 0.313 119.497 119.600 -0.694 0.000 2.086 143 M HA -0.215 4.265 4.480 0.000 0.000 0.261 143 M C 2.282 178.401 176.300 -0.301 0.000 1.067 143 M CA 1.995 56.793 55.300 -0.837 0.000 1.116 143 M CB -0.906 31.300 32.600 -0.657 0.000 1.348 143 M HN 0.084 nan 8.290 nan 0.000 0.407 144 L N -0.411 120.738 121.223 -0.124 0.000 2.093 144 L HA -0.181 4.159 4.340 0.000 0.000 0.208 144 L C 2.313 179.215 176.870 0.052 0.000 1.085 144 L CA 1.218 56.027 54.840 -0.051 0.000 0.755 144 L CB -0.628 41.401 42.059 -0.051 0.000 0.904 144 L HN 0.350 nan 8.230 nan 0.000 0.435 145 E N 0.130 120.363 120.200 0.055 0.000 2.106 145 E HA -0.177 4.173 4.350 0.000 0.000 0.192 145 E C 2.333 178.988 176.600 0.092 0.000 0.984 145 E CA 0.993 57.449 56.400 0.093 0.000 0.806 145 E CB -0.078 29.695 29.700 0.121 0.000 0.750 145 E HN 0.487 nan 8.360 nan 0.000 0.458 146 A N 1.097 123.950 122.820 0.056 0.000 1.902 146 A HA -0.201 4.119 4.320 0.000 0.000 0.217 146 A C 1.964 179.581 177.584 0.054 0.000 1.181 146 A CA 1.105 53.176 52.037 0.058 0.000 0.623 146 A CB -0.796 18.203 19.000 -0.002 0.000 0.818 146 A HN 0.373 nan 8.150 nan 0.000 0.443 147 F N 0.568 120.464 119.950 -0.090 0.000 2.161 147 F HA -0.153 4.374 4.527 0.000 0.000 0.300 147 F C 1.726 177.497 175.800 -0.048 0.000 1.089 147 F CA 1.802 59.755 58.000 -0.080 0.000 1.282 147 F CB -0.137 38.797 39.000 -0.109 0.000 1.010 147 F HN 0.137 nan 8.300 nan 0.000 0.485 148 L N -0.305 120.990 121.223 0.120 0.000 2.395 148 L HA -0.011 4.329 4.340 0.000 0.000 0.218 148 L C 1.169 178.014 176.870 -0.041 0.000 1.130 148 L CA 0.218 55.078 54.840 0.033 0.000 0.826 148 L CB -0.642 41.487 42.059 0.116 0.000 0.941 148 L HN 0.112 nan 8.230 nan 0.000 0.451 149 E N 0.000 120.182 120.200 -0.030 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 149 E CB 0.000 29.706 29.700 0.010 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440