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 1gqo_1_K DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSRXXX XXGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.049 177.300 -0.419 0.000 1.155 1 P CA 0.000 62.917 63.100 -0.305 0.000 0.800 1 P CB 0.000 31.462 31.700 -0.396 0.000 0.726 2 H N -0.109 118.645 119.070 -0.528 0.000 2.658 2 H HA 0.642 5.198 4.556 0.000 0.000 0.337 2 H C -1.153 174.051 175.328 -0.206 0.000 1.009 2 H CA -0.458 55.398 56.048 -0.319 0.000 1.231 2 H CB 0.605 30.331 29.762 -0.060 0.000 1.508 2 H HN 0.111 nan 8.280 nan 0.000 0.517 3 F N 4.222 124.355 119.950 0.306 0.000 2.546 3 F HA 0.310 4.837 4.527 0.000 0.000 0.320 3 F C -0.595 175.066 175.800 -0.230 0.000 1.076 3 F CA -1.140 56.881 58.000 0.035 0.000 0.928 3 F CB 2.064 41.073 39.000 0.015 0.000 1.189 3 F HN 0.236 nan 8.300 nan 0.000 0.465 4 L N 4.376 125.403 121.223 -0.328 0.000 2.289 4 L HA 0.485 4.825 4.340 0.000 0.000 0.285 4 L C -0.941 175.782 176.870 -0.245 0.000 1.049 4 L CA -0.773 53.720 54.840 -0.578 0.000 0.804 4 L CB 1.070 42.603 42.059 -0.877 0.000 1.195 4 L HN 0.481 nan 8.230 nan 0.000 0.428 5 I N 6.804 127.222 120.570 -0.253 0.000 2.307 5 I HA 0.264 4.434 4.170 0.000 0.000 0.287 5 I C -0.087 176.042 176.117 0.019 0.000 1.054 5 I CA -0.262 60.971 61.300 -0.112 0.000 1.218 5 I CB 1.148 39.023 38.000 -0.208 0.000 1.398 5 I HN 0.486 nan 8.210 nan 0.000 0.475 6 L N 7.260 128.513 121.223 0.049 0.000 2.265 6 L HA 0.438 4.778 4.340 0.000 0.000 0.289 6 L C -0.457 176.465 176.870 0.085 0.000 1.033 6 L CA -0.282 54.612 54.840 0.090 0.000 0.814 6 L CB 0.801 42.897 42.059 0.062 0.000 1.203 6 L HN 0.534 nan 8.230 nan 0.000 0.423 7 N N 3.070 121.809 118.700 0.065 0.000 2.321 7 N HA 0.442 5.182 4.740 0.000 0.000 0.299 7 N C -0.011 175.483 175.510 -0.026 0.000 1.048 7 N CA -0.306 52.764 53.050 0.034 0.000 0.836 7 N CB 2.416 40.928 38.487 0.041 0.000 1.269 7 N HN 0.674 nan 8.380 nan 0.000 0.486 8 G N 1.010 109.798 108.800 -0.019 0.000 2.531 8 G HA2 0.403 4.363 3.960 0.000 0.000 0.281 8 G HA3 0.403 4.363 3.960 0.000 0.000 0.281 8 G C -2.567 172.316 174.900 -0.028 0.000 1.382 8 G CA -1.102 43.980 45.100 -0.031 0.000 1.045 8 G HN 0.283 nan 8.290 nan 0.000 0.533 9 P HA 0.008 nan 4.420 nan 0.000 0.264 9 P C -0.102 177.201 177.300 0.005 0.000 1.183 9 P CA 0.306 63.396 63.100 -0.016 0.000 0.763 9 P CB 0.518 32.209 31.700 -0.015 0.000 0.807 10 N N -0.094 118.607 118.700 0.002 0.000 2.936 10 N HA -0.153 4.587 4.740 0.000 0.000 0.236 10 N C 0.997 176.516 175.510 0.015 0.000 0.930 10 N CA 1.067 54.125 53.050 0.013 0.000 0.966 10 N CB -1.890 36.617 38.487 0.033 0.000 1.090 10 N HN 0.202 nan 8.380 nan 0.000 0.592 11 V N 2.376 122.297 119.914 0.012 0.000 2.427 11 V HA -0.234 3.886 4.120 0.000 0.000 0.248 11 V C 2.316 178.411 176.094 0.002 0.000 1.051 11 V CA 2.117 64.430 62.300 0.021 0.000 1.048 11 V CB -0.448 31.395 31.823 0.034 0.000 0.666 11 V HN 0.527 nan 8.190 nan 0.000 0.456 12 N N 1.395 120.084 118.700 -0.019 0.000 2.247 12 N HA -0.261 4.479 4.740 0.000 0.000 0.189 12 N C 1.506 177.005 175.510 -0.019 0.000 1.009 12 N CA 1.397 54.429 53.050 -0.031 0.000 0.872 12 N CB -0.486 37.977 38.487 -0.040 0.000 0.980 12 N HN 0.385 nan 8.380 nan 0.000 0.436 13 R N -0.073 120.423 120.500 -0.007 0.000 2.320 13 R HA 0.185 4.525 4.340 0.000 0.000 0.211 13 R C -0.023 176.278 176.300 0.002 0.000 0.931 13 R CA -0.635 55.463 56.100 -0.002 0.000 1.071 13 R CB -0.471 29.831 30.300 0.003 0.000 1.025 13 R HN 0.171 nan 8.270 nan 0.000 0.495 14 L N 1.131 122.356 121.223 0.004 0.000 2.660 14 L HA -0.028 4.312 4.340 0.000 0.000 0.272 14 L C 1.445 178.315 176.870 0.000 0.000 1.194 14 L CA 1.487 56.332 54.840 0.009 0.000 0.945 14 L CB -0.224 41.843 42.059 0.013 0.000 1.212 14 L HN 0.614 nan 8.230 nan 0.000 0.490 15 G N 2.363 111.165 108.800 0.003 0.000 3.031 15 G HA2 -0.268 3.692 3.960 0.000 0.000 0.198 15 G HA3 -0.268 3.692 3.960 0.000 0.000 0.198 15 G C 1.107 176.007 174.900 -0.001 0.000 1.242 15 G CA 0.312 45.411 45.100 -0.001 0.000 0.878 15 G HN 0.520 nan 8.290 nan 0.000 0.493 16 S N 0.583 116.283 115.700 -0.000 0.000 2.423 16 S HA 0.120 4.590 4.470 0.000 0.000 0.231 16 S C 1.409 176.011 174.600 0.003 0.000 1.014 16 S CA 1.789 59.989 58.200 0.000 0.000 0.965 16 S CB -0.121 63.079 63.200 -0.000 0.000 0.785 16 S HN 0.814 nan 8.310 nan 0.000 0.495 24 R N 0.425 120.927 120.500 0.003 0.000 2.275 24 R HA 0.344 4.684 4.340 0.000 0.000 0.199 24 R C 1.292 177.590 176.300 -0.004 0.000 0.989 24 R CA 1.319 57.418 56.100 -0.000 0.000 1.016 24 R CB -0.993 29.306 30.300 -0.001 0.000 0.918 24 R HN 0.654 nan 8.270 nan 0.000 0.473 25 Q N 1.130 120.928 119.800 -0.004 0.000 2.454 25 Q HA 0.205 4.545 4.340 0.000 0.000 0.247 25 Q C -0.062 175.930 176.000 -0.013 0.000 1.028 25 Q CA 0.593 56.390 55.803 -0.010 0.000 0.910 25 Q CB 0.646 29.379 28.738 -0.008 0.000 1.276 25 Q HN 0.506 nan 8.270 nan 0.000 0.489 26 T N -2.300 112.238 114.554 -0.026 0.000 2.948 26 T HA 0.292 4.642 4.350 0.000 0.000 0.285 26 T C 0.921 175.589 174.700 -0.053 0.000 1.019 26 T CA -0.950 61.130 62.100 -0.033 0.000 1.013 26 T CB 0.900 69.744 68.868 -0.039 0.000 1.117 26 T HN 0.370 nan 8.240 nan 0.000 0.533 27 L N 1.117 122.303 121.223 -0.062 0.000 2.042 27 L HA -0.006 4.334 4.340 0.000 0.000 0.210 27 L C 2.548 179.324 176.870 -0.156 0.000 1.076 27 L CA 2.167 56.947 54.840 -0.100 0.000 0.749 27 L CB -1.739 40.267 42.059 -0.088 0.000 0.893 27 L HN 0.975 nan 8.230 nan 0.000 0.432 28 T N -0.532 113.943 114.554 -0.130 0.000 2.708 28 T HA -0.162 4.188 4.350 0.000 0.000 0.266 28 T C 1.482 176.094 174.700 -0.146 0.000 1.037 28 T CA 1.442 63.452 62.100 -0.151 0.000 1.146 28 T CB -0.364 68.443 68.868 -0.102 0.000 0.865 28 T HN 0.365 nan 8.240 nan 0.000 0.435 29 D N 1.107 121.447 120.400 -0.101 0.000 2.106 29 D HA -0.066 4.574 4.640 0.000 0.000 0.191 29 D C 2.081 178.321 176.300 -0.100 0.000 0.997 29 D CA 0.926 54.878 54.000 -0.080 0.000 0.834 29 D CB -0.536 40.234 40.800 -0.050 0.000 0.956 29 D HN 0.335 nan 8.370 nan 0.000 0.448 30 I N 0.921 121.420 120.570 -0.118 0.000 2.208 30 I HA -0.269 3.901 4.170 0.000 0.000 0.245 30 I C 2.482 178.474 176.117 -0.209 0.000 1.097 30 I CA 1.288 62.503 61.300 -0.142 0.000 1.363 30 I CB -0.177 37.727 38.000 -0.158 0.000 1.051 30 I HN 0.044 nan 8.210 nan 0.000 0.413 31 E N 0.267 120.258 120.200 -0.349 0.000 2.077 31 E HA -0.215 4.135 4.350 0.000 0.000 0.193 31 E C 2.055 178.442 176.600 -0.354 0.000 0.989 31 E CA 1.864 57.873 56.400 -0.652 0.000 0.800 31 E CB 0.041 29.188 29.700 -0.923 0.000 0.746 31 E HN 0.426 nan 8.360 nan 0.000 0.452 32 T N 1.137 115.561 114.554 -0.217 0.000 2.708 32 T HA -0.154 4.196 4.350 0.000 0.000 0.266 32 T C 1.335 176.024 174.700 -0.018 0.000 1.037 32 T CA 1.385 63.427 62.100 -0.097 0.000 1.146 32 T CB -0.355 68.466 68.868 -0.077 0.000 0.865 32 T HN 0.199 nan 8.240 nan 0.000 0.435 33 D N 0.970 121.362 120.400 -0.014 0.000 2.144 33 D HA -0.015 4.625 4.640 0.000 0.000 0.199 33 D C 2.113 178.485 176.300 0.122 0.000 0.984 33 D CA 0.773 54.799 54.000 0.044 0.000 0.834 33 D CB -0.214 40.596 40.800 0.017 0.000 0.955 33 D HN 0.325 nan 8.370 nan 0.000 0.465 34 L N -0.321 120.974 121.223 0.120 0.000 2.109 34 L HA -0.102 4.238 4.340 0.000 0.000 0.207 34 L C 2.999 180.071 176.870 0.337 0.000 1.086 34 L CA 1.011 56.011 54.840 0.267 0.000 0.760 34 L CB -0.923 41.321 42.059 0.308 0.000 0.910 34 L HN 0.037 nan 8.230 nan 0.000 0.437 35 F N 0.501 120.615 119.950 0.272 0.000 2.069 35 F HA -0.266 4.261 4.527 0.000 0.000 0.298 35 F C 2.575 178.471 175.800 0.160 0.000 1.113 35 F CA 2.192 60.332 58.000 0.234 0.000 1.214 35 F CB -1.131 37.968 39.000 0.166 0.000 0.978 35 F HN 0.138 nan 8.300 nan 0.000 0.474 36 Q N -1.228 118.649 119.800 0.128 0.000 2.096 36 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 36 Q C 2.150 178.225 176.000 0.126 0.000 0.982 36 Q CA 2.064 57.928 55.803 0.101 0.000 0.850 36 Q CB -0.607 28.183 28.738 0.086 0.000 0.901 36 Q HN 0.782 nan 8.270 nan 0.000 0.422 37 F N 0.628 120.609 119.950 0.051 0.000 2.146 37 F HA -0.146 4.381 4.527 0.000 0.000 0.298 37 F C 2.032 177.862 175.800 0.050 0.000 1.096 37 F CA 1.324 59.354 58.000 0.050 0.000 1.275 37 F CB -0.206 38.833 39.000 0.064 0.000 1.008 37 F HN 0.002 nan 8.300 nan 0.000 0.480 38 A N 0.014 122.912 122.820 0.130 0.000 1.930 38 A HA -0.065 4.255 4.320 0.000 0.000 0.215 38 A C 2.005 179.552 177.584 -0.062 0.000 1.176 38 A CA 1.450 53.495 52.037 0.014 0.000 0.632 38 A CB -1.005 18.072 19.000 0.128 0.000 0.819 38 A HN 0.376 nan 8.150 nan 0.000 0.445 39 E N -0.143 120.048 120.200 -0.015 0.000 2.085 39 E HA -0.138 4.212 4.350 0.000 0.000 0.194 39 E C 2.426 178.989 176.600 -0.062 0.000 0.994 39 E CA 1.128 57.518 56.400 -0.016 0.000 0.801 39 E CB -1.115 28.591 29.700 0.011 0.000 0.743 39 E HN 0.840 nan 8.360 nan 0.000 0.453 40 A N 0.631 123.378 122.820 -0.121 0.000 1.948 40 A HA -0.006 4.314 4.320 0.000 0.000 0.220 40 A C 2.372 179.766 177.584 -0.317 0.000 1.177 40 A CA 2.037 53.967 52.037 -0.179 0.000 0.636 40 A CB -0.783 18.104 19.000 -0.188 0.000 0.815 40 A HN 0.716 nan 8.150 nan 0.000 0.449 41 L N -1.614 119.371 121.223 -0.397 0.000 2.741 41 L HA 0.407 4.747 4.340 0.000 0.000 0.237 41 L C 0.712 177.336 176.870 -0.409 0.000 1.178 41 L CA 0.609 55.158 54.840 -0.484 0.000 0.973 41 L CB -2.205 39.581 42.059 -0.455 0.000 1.255 41 L HN 0.796 nan 8.230 nan 0.000 0.498 42 H N -1.052 117.959 119.070 -0.097 0.000 2.692 42 H HA -0.119 4.437 4.556 0.000 0.000 0.316 42 H C -0.075 175.207 175.328 -0.076 0.000 1.176 42 H CA 0.731 56.735 56.048 -0.074 0.000 1.142 42 H CB -1.907 27.819 29.762 -0.061 0.000 1.475 42 H HN 0.906 nan 8.280 nan 0.000 0.423 43 I N -2.346 118.223 120.570 -0.003 0.000 2.619 43 I HA 0.408 4.578 4.170 0.000 0.000 0.292 43 I C -0.247 175.831 176.117 -0.064 0.000 1.100 43 I CA -1.335 59.938 61.300 -0.045 0.000 1.043 43 I CB 2.098 40.090 38.000 -0.013 0.000 1.239 43 I HN 0.065 nan 8.210 nan 0.000 0.420 44 Q N 5.240 124.948 119.800 -0.153 0.000 2.259 44 Q HA 0.729 5.069 4.340 0.000 0.000 0.246 44 Q C -1.172 174.750 176.000 -0.131 0.000 0.920 44 Q CA -0.631 55.025 55.803 -0.246 0.000 0.895 44 Q CB 2.437 30.816 28.738 -0.598 0.000 1.220 44 Q HN 0.565 nan 8.270 nan 0.000 0.439 45 L N 0.893 122.060 121.223 -0.093 0.000 2.422 45 L HA 0.582 4.922 4.340 0.000 0.000 0.264 45 L C -0.723 176.106 176.870 -0.067 0.000 0.984 45 L CA -0.716 54.091 54.840 -0.055 0.000 0.819 45 L CB 2.636 44.548 42.059 -0.246 0.000 1.330 45 L HN 0.600 nan 8.230 nan 0.000 0.410 46 T N 1.436 115.939 114.554 -0.085 0.000 2.861 46 T HA 0.649 4.999 4.350 0.000 0.000 0.287 46 T C -0.899 173.643 174.700 -0.263 0.000 1.003 46 T CA -0.368 61.737 62.100 0.008 0.000 0.977 46 T CB 1.250 70.278 68.868 0.266 0.000 0.996 46 T HN 0.105 nan 8.240 nan 0.000 0.448 47 F N 2.277 122.289 119.950 0.104 0.000 2.480 47 F HA 0.778 5.305 4.527 0.000 0.000 0.329 47 F C -0.399 175.508 175.800 0.180 0.000 1.091 47 F CA -1.089 56.960 58.000 0.081 0.000 0.972 47 F CB 1.463 40.480 39.000 0.028 0.000 1.150 47 F HN 0.471 nan 8.300 nan 0.000 0.467 48 F N 3.254 123.295 119.950 0.151 0.000 2.588 48 F HA 0.404 4.931 4.527 0.000 0.000 0.314 48 F C -1.434 174.410 175.800 0.074 0.000 1.134 48 F CA -0.481 57.574 58.000 0.091 0.000 0.961 48 F CB 1.563 40.590 39.000 0.045 0.000 1.239 48 F HN 0.393 nan 8.300 nan 0.000 0.448 49 Q N 4.315 123.689 119.800 -0.710 0.000 2.347 49 Q HA 0.642 4.982 4.340 0.000 0.000 0.271 49 Q C -1.846 173.700 176.000 -0.757 0.000 1.064 49 Q CA -0.303 55.178 55.803 -0.537 0.000 0.800 49 Q CB 2.365 30.959 28.738 -0.241 0.000 1.304 49 Q HN 0.822 nan 8.270 nan 0.000 0.438 50 S N 2.578 118.016 115.700 -0.437 0.000 2.550 50 S HA 0.439 4.909 4.470 0.000 0.000 0.270 50 S C -0.374 174.200 174.600 -0.044 0.000 1.145 50 S CA -0.502 57.567 58.200 -0.217 0.000 0.852 50 S CB 1.054 64.186 63.200 -0.115 0.000 1.119 50 S HN 0.690 nan 8.310 nan 0.000 0.465 51 N N 1.336 120.064 118.700 0.046 0.000 2.412 51 N HA 0.086 4.826 4.740 0.000 0.000 0.184 51 N C -0.388 175.069 175.510 -0.088 0.000 1.101 51 N CA 0.429 53.465 53.050 -0.023 0.000 0.881 51 N CB -0.101 38.349 38.487 -0.062 0.000 0.969 51 N HN 0.595 nan 8.380 nan 0.000 0.459 52 H N 0.829 119.895 119.070 -0.006 0.000 2.652 52 H HA 0.056 4.612 4.556 0.000 0.000 0.298 52 H C 0.933 176.267 175.328 0.010 0.000 1.076 52 H CA -0.124 55.931 56.048 0.013 0.000 1.360 52 H CB 1.764 31.546 29.762 0.034 0.000 1.421 52 H HN 0.261 nan 8.280 nan 0.000 0.464 53 E N 3.508 123.746 120.200 0.062 0.000 2.070 53 E HA -0.165 4.185 4.350 0.000 0.000 0.197 53 E C 2.076 178.702 176.600 0.043 0.000 1.004 53 E CA 1.291 57.700 56.400 0.015 0.000 0.805 53 E CB -0.141 29.543 29.700 -0.027 0.000 0.744 53 E HN 0.906 nan 8.360 nan 0.000 0.451 54 G N 0.531 109.378 108.800 0.079 0.000 2.450 54 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 54 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 54 G C 1.165 176.102 174.900 0.060 0.000 1.130 54 G CA 1.007 46.143 45.100 0.060 0.000 0.760 54 G HN 0.264 nan 8.290 nan 0.000 0.557 55 D N 0.408 120.882 120.400 0.124 0.000 2.149 55 D HA -0.027 4.613 4.640 0.000 0.000 0.201 55 D C 2.675 179.078 176.300 0.172 0.000 0.972 55 D CA 0.358 54.456 54.000 0.164 0.000 0.835 55 D CB -0.136 40.832 40.800 0.281 0.000 0.966 55 D HN 0.305 nan 8.370 nan 0.000 0.476 56 L N 0.286 121.593 121.223 0.141 0.000 2.109 56 L HA -0.043 4.297 4.340 0.000 0.000 0.207 56 L C 2.436 179.295 176.870 -0.017 0.000 1.086 56 L CA 0.652 55.551 54.840 0.098 0.000 0.760 56 L CB -0.344 41.745 42.059 0.050 0.000 0.910 56 L HN 0.014 nan 8.230 nan 0.000 0.437 57 I N -0.001 120.525 120.570 -0.073 0.000 2.252 57 I HA -0.254 3.916 4.170 0.000 0.000 0.245 57 I C 2.176 178.062 176.117 -0.385 0.000 1.102 57 I CA 1.045 62.205 61.300 -0.233 0.000 1.385 57 I CB -0.381 37.504 38.000 -0.191 0.000 1.064 57 I HN 0.222 nan 8.210 nan 0.000 0.414 58 D N 1.369 121.649 120.400 -0.200 0.000 2.106 58 D HA -0.207 4.433 4.640 0.000 0.000 0.191 58 D C 2.262 178.498 176.300 -0.107 0.000 0.997 58 D CA 1.838 55.761 54.000 -0.127 0.000 0.834 58 D CB -0.261 40.510 40.800 -0.049 0.000 0.956 58 D HN 0.360 nan 8.370 nan 0.000 0.448 59 A N 0.422 123.181 122.820 -0.100 0.000 1.933 59 A HA -0.128 4.192 4.320 0.000 0.000 0.218 59 A C 2.413 179.979 177.584 -0.030 0.000 1.175 59 A CA 0.909 52.890 52.037 -0.093 0.000 0.628 59 A CB -0.681 18.249 19.000 -0.117 0.000 0.814 59 A HN 0.213 nan 8.150 nan 0.000 0.444 60 I N -1.101 119.436 120.570 -0.055 0.000 2.226 60 I HA -0.282 3.888 4.170 0.000 0.000 0.245 60 I C 2.373 178.531 176.117 0.069 0.000 1.100 60 I CA 1.642 62.937 61.300 -0.009 0.000 1.374 60 I CB -0.565 37.412 38.000 -0.038 0.000 1.057 60 I HN 0.471 nan 8.210 nan 0.000 0.413 61 H N 0.193 119.277 119.070 0.023 0.000 2.353 61 H HA -0.132 4.424 4.556 0.000 0.000 0.300 61 H C 1.856 177.191 175.328 0.012 0.000 1.090 61 H CA 1.102 57.160 56.048 0.017 0.000 1.327 61 H CB 0.066 29.834 29.762 0.010 0.000 1.383 61 H HN 0.375 nan 8.280 nan 0.000 0.508 62 E N 0.484 120.755 120.200 0.119 0.000 2.427 62 E HA -0.009 4.341 4.350 0.000 0.000 0.196 62 E C 2.217 178.850 176.600 0.055 0.000 1.028 62 E CA 0.366 56.800 56.400 0.056 0.000 0.864 62 E CB 0.190 29.897 29.700 0.011 0.000 0.813 62 E HN 0.442 nan 8.360 nan 0.000 0.514 63 A N 1.364 124.255 122.820 0.118 0.000 1.933 63 A HA -0.266 4.054 4.320 0.000 0.000 0.218 63 A C 2.053 179.713 177.584 0.126 0.000 1.175 63 A CA 1.676 53.851 52.037 0.231 0.000 0.628 63 A CB -0.371 18.760 19.000 0.219 0.000 0.814 63 A HN 0.208 nan 8.150 nan 0.000 0.444 64 E N 0.319 120.566 120.200 0.079 0.000 2.171 64 E HA -0.201 4.149 4.350 0.000 0.000 0.197 64 E C 1.519 178.117 176.600 -0.002 0.000 0.997 64 E CA 1.702 58.130 56.400 0.047 0.000 0.810 64 E CB -0.157 29.571 29.700 0.046 0.000 0.738 64 E HN 0.730 nan 8.360 nan 0.000 0.467 65 E N -1.028 119.146 120.200 -0.043 0.000 2.463 65 E HA 0.024 4.374 4.350 0.000 0.000 0.193 65 E C 1.196 177.695 176.600 -0.167 0.000 1.041 65 E CA 0.016 56.368 56.400 -0.081 0.000 0.879 65 E CB 0.425 30.083 29.700 -0.071 0.000 0.997 65 E HN 0.289 nan 8.360 nan 0.000 0.478 66 Q N -0.915 118.721 119.800 -0.273 0.000 2.237 66 Q HA 0.095 4.435 4.340 0.000 0.000 0.254 66 Q C -0.486 175.079 176.000 -0.726 0.000 0.771 66 Q CA -0.003 55.464 55.803 -0.560 0.000 0.958 66 Q CB 0.719 28.979 28.738 -0.797 0.000 1.202 66 Q HN 0.100 nan 8.270 nan 0.000 0.492 67 Y N -0.335 119.885 120.300 -0.134 0.000 2.621 67 Y HA 0.373 4.923 4.550 0.000 0.000 0.334 67 Y C 0.960 176.851 175.900 -0.015 0.000 1.074 67 Y CA -0.481 57.536 58.100 -0.138 0.000 1.149 67 Y CB 1.945 40.331 38.460 -0.124 0.000 1.302 67 Y HN 0.015 nan 8.280 nan 0.000 0.501 68 S N -1.245 114.592 115.700 0.227 0.000 2.539 68 S HA 0.569 5.039 4.470 0.000 0.000 0.221 68 S C 0.340 175.155 174.600 0.358 0.000 0.987 68 S CA 0.147 58.486 58.200 0.231 0.000 0.929 68 S CB 0.359 63.661 63.200 0.171 0.000 0.832 68 S HN 0.965 nan 8.310 nan 0.000 0.492 69 G N 0.644 109.715 108.800 0.450 0.000 2.632 69 G HA2 0.605 4.565 3.960 0.000 0.000 0.292 69 G HA3 0.605 4.565 3.960 0.000 0.000 0.292 69 G C -1.777 173.200 174.900 0.128 0.000 1.465 69 G CA -0.895 44.345 45.100 0.233 0.000 0.824 69 G HN 0.231 nan 8.290 nan 0.000 0.509 70 I N 0.400 120.973 120.570 0.004 0.000 2.545 70 I HA 0.455 4.625 4.170 0.000 0.000 0.292 70 I C -0.529 175.548 176.117 -0.067 0.000 1.040 70 I CA -1.234 60.041 61.300 -0.041 0.000 1.068 70 I CB 2.425 40.410 38.000 -0.025 0.000 1.251 70 I HN 0.156 nan 8.210 nan 0.000 0.424 71 V N 6.314 126.192 119.914 -0.061 0.000 2.347 71 V HA 0.355 4.475 4.120 0.000 0.000 0.280 71 V C -0.443 175.643 176.094 -0.013 0.000 1.021 71 V CA -0.548 61.729 62.300 -0.037 0.000 0.847 71 V CB 1.659 33.496 31.823 0.023 0.000 0.990 71 V HN 0.392 nan 8.190 nan 0.000 0.444 72 L N 5.406 126.594 121.223 -0.060 0.000 2.333 72 L HA 0.644 4.984 4.340 0.000 0.000 0.280 72 L C -0.342 176.436 176.870 -0.154 0.000 1.004 72 L CA -0.002 54.798 54.840 -0.066 0.000 0.820 72 L CB 1.645 43.666 42.059 -0.063 0.000 1.247 72 L HN 0.596 nan 8.230 nan 0.000 0.416 73 N N 6.732 125.354 118.700 -0.130 0.000 2.706 73 N HA 0.436 5.176 4.740 0.000 0.000 0.240 73 N C -2.295 173.134 175.510 -0.134 0.000 1.039 73 N CA -2.067 50.839 53.050 -0.240 0.000 0.888 73 N CB 1.524 39.922 38.487 -0.149 0.000 1.128 73 N HN 0.453 nan 8.380 nan 0.000 0.512 74 P HA 0.178 nan 4.420 nan 0.000 0.249 74 P C 0.737 178.011 177.300 -0.043 0.000 1.229 74 P CA 0.379 63.429 63.100 -0.083 0.000 0.788 74 P CB 0.113 31.750 31.700 -0.105 0.000 1.072 75 G N 1.141 109.951 108.800 0.016 0.000 2.601 75 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 75 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 75 G C 1.054 175.989 174.900 0.058 0.000 1.294 75 G CA 0.074 45.219 45.100 0.075 0.000 0.912 75 G HN 0.285 nan 8.290 nan 0.000 0.574 76 A N -0.738 122.144 122.820 0.103 0.000 2.125 76 A HA 0.211 4.531 4.320 0.000 0.000 0.219 76 A C 2.580 180.188 177.584 0.040 0.000 1.156 76 A CA 2.039 54.199 52.037 0.206 0.000 0.671 76 A CB -0.394 18.841 19.000 0.392 0.000 0.794 76 A HN 1.033 nan 8.150 nan 0.000 0.459 77 L N -0.723 120.399 121.223 -0.169 0.000 2.261 77 L HA -0.179 4.161 4.340 0.000 0.000 0.216 77 L C 2.765 179.375 176.870 -0.433 0.000 1.114 77 L CA 1.154 55.699 54.840 -0.492 0.000 0.777 77 L CB -0.585 41.245 42.059 -0.382 0.000 0.910 77 L HN 0.506 nan 8.230 nan 0.000 0.440 78 S N -0.370 115.095 115.700 -0.390 0.000 2.380 78 S HA -0.236 4.234 4.470 0.000 0.000 0.229 78 S C 1.895 176.261 174.600 -0.389 0.000 1.043 78 S CA 1.496 59.442 58.200 -0.422 0.000 1.038 78 S CB -0.296 62.505 63.200 -0.666 0.000 0.872 78 S HN 0.531 nan 8.310 nan 0.000 0.456 79 H N -1.066 118.038 119.070 0.058 0.000 2.555 79 H HA 0.105 4.661 4.556 0.000 0.000 0.269 79 H C 1.258 176.670 175.328 0.140 0.000 0.988 79 H CA 1.350 57.475 56.048 0.129 0.000 1.178 79 H CB -0.210 29.724 29.762 0.286 0.000 1.373 79 H HN 0.910 nan 8.280 nan 0.000 0.588 80 Y N -2.841 117.396 120.300 -0.106 0.000 2.617 80 Y HA 0.353 4.903 4.550 0.000 0.000 0.280 80 Y C 0.515 176.248 175.900 -0.278 0.000 1.005 80 Y CA -0.372 57.612 58.100 -0.193 0.000 1.194 80 Y CB 0.129 38.555 38.460 -0.057 0.000 1.405 80 Y HN -0.087 nan 8.280 nan 0.000 0.580 81 S N 1.621 117.036 115.700 -0.476 0.000 3.072 81 S HA 0.195 4.665 4.470 0.000 0.000 0.306 81 S C 0.252 174.726 174.600 -0.209 0.000 1.207 81 S CA -0.397 57.601 58.200 -0.336 0.000 1.008 81 S CB -0.702 62.286 63.200 -0.353 0.000 1.390 81 S HN 0.478 nan 8.310 nan 0.000 0.523 82 Y N 2.651 122.952 120.300 0.001 0.000 2.497 82 Y HA -0.065 4.485 4.550 0.000 0.000 0.292 82 Y C 2.375 178.281 175.900 0.011 0.000 1.137 82 Y CA 0.800 58.911 58.100 0.018 0.000 1.285 82 Y CB -0.077 38.407 38.460 0.039 0.000 0.991 82 Y HN 0.796 nan 8.280 nan 0.000 0.556 83 A N 0.164 123.056 122.820 0.119 0.000 1.897 83 A HA -0.109 4.211 4.320 0.000 0.000 0.215 83 A C 2.089 179.698 177.584 0.040 0.000 1.181 83 A CA 1.261 53.345 52.037 0.079 0.000 0.620 83 A CB -0.764 18.271 19.000 0.058 0.000 0.821 83 A HN 0.476 nan 8.150 nan 0.000 0.443 84 I N -0.902 119.661 120.570 -0.011 0.000 2.394 84 I HA -0.199 3.971 4.170 0.000 0.000 0.251 84 I C 2.651 178.770 176.117 0.003 0.000 1.136 84 I CA 1.142 62.425 61.300 -0.028 0.000 1.425 84 I CB -0.282 37.675 38.000 -0.072 0.000 1.079 84 I HN 0.376 nan 8.210 nan 0.000 0.425 85 R N 1.215 121.728 120.500 0.021 0.000 2.080 85 R HA -0.221 4.119 4.340 0.000 0.000 0.236 85 R C 1.701 178.048 176.300 0.078 0.000 1.137 85 R CA 2.240 58.373 56.100 0.056 0.000 0.943 85 R CB -0.254 30.112 30.300 0.110 0.000 0.846 85 R HN 0.255 nan 8.270 nan 0.000 0.431 86 D N 0.174 120.633 120.400 0.098 0.000 2.178 86 D HA -0.091 4.549 4.640 0.000 0.000 0.201 86 D C 1.667 178.034 176.300 0.112 0.000 0.980 86 D CA 1.312 55.371 54.000 0.097 0.000 0.842 86 D CB -0.154 40.704 40.800 0.098 0.000 0.948 86 D HN 0.406 nan 8.370 nan 0.000 0.472 87 A N 0.374 123.263 122.820 0.116 0.000 1.898 87 A HA -0.124 4.196 4.320 0.000 0.000 0.216 87 A C 2.485 180.147 177.584 0.129 0.000 1.181 87 A CA 1.094 53.232 52.037 0.169 0.000 0.620 87 A CB -0.729 18.288 19.000 0.029 0.000 0.819 87 A HN 0.136 nan 8.150 nan 0.000 0.442 88 V N -0.007 119.951 119.914 0.073 0.000 2.287 88 V HA -0.243 3.877 4.120 0.000 0.000 0.248 88 V C 2.744 178.877 176.094 0.066 0.000 1.053 88 V CA 2.415 64.751 62.300 0.060 0.000 1.027 88 V CB -0.861 30.984 31.823 0.035 0.000 0.646 88 V HN 0.549 nan 8.190 nan 0.000 0.447 89 S N 0.508 116.247 115.700 0.065 0.000 2.419 89 S HA -0.144 4.326 4.470 0.000 0.000 0.233 89 S C 2.044 176.678 174.600 0.056 0.000 1.016 89 S CA 1.452 59.686 58.200 0.057 0.000 0.974 89 S CB -0.309 62.925 63.200 0.056 0.000 0.786 89 S HN 0.824 nan 8.310 nan 0.000 0.492 90 S N 1.142 116.885 115.700 0.072 0.000 2.607 90 S HA 0.147 4.617 4.470 0.000 0.000 0.224 90 S C 0.560 175.188 174.600 0.048 0.000 0.969 90 S CA -0.428 57.801 58.200 0.049 0.000 0.927 90 S CB -0.808 62.415 63.200 0.040 0.000 0.772 90 S HN 0.606 nan 8.310 nan 0.000 0.533 91 I N -1.432 119.179 120.570 0.069 0.000 2.863 91 I HA 0.645 4.815 4.170 0.000 0.000 0.311 91 I C 0.911 177.060 176.117 0.053 0.000 1.026 91 I CA -0.739 60.599 61.300 0.065 0.000 1.077 91 I CB 1.964 40.018 38.000 0.089 0.000 1.262 91 I HN 0.040 nan 8.210 nan 0.000 0.461 92 S N 3.393 119.122 115.700 0.048 0.000 2.517 92 S HA 0.333 4.803 4.470 0.000 0.000 0.214 92 S C 0.595 175.227 174.600 0.054 0.000 0.991 92 S CA -0.457 57.770 58.200 0.045 0.000 0.906 92 S CB -0.511 62.710 63.200 0.035 0.000 0.789 92 S HN 0.563 nan 8.310 nan 0.000 0.513 93 L N 2.700 123.962 121.223 0.066 0.000 2.464 93 L HA 0.386 4.726 4.340 0.000 0.000 0.264 93 L C -2.164 174.749 176.870 0.071 0.000 1.199 93 L CA -2.049 52.837 54.840 0.078 0.000 0.818 93 L CB -0.227 41.891 42.059 0.098 0.000 1.102 93 L HN 0.073 nan 8.230 nan 0.000 0.473 94 P HA 0.208 nan 4.420 nan 0.000 0.281 94 P C -0.953 176.381 177.300 0.057 0.000 1.252 94 P CA -0.154 62.992 63.100 0.077 0.000 0.778 94 P CB 1.483 33.236 31.700 0.088 0.000 0.895 95 V N 4.012 123.954 119.914 0.047 0.000 2.680 95 V HA 0.400 4.520 4.120 0.000 0.000 0.309 95 V C 0.018 176.108 176.094 -0.006 0.000 1.052 95 V CA -0.764 61.544 62.300 0.012 0.000 0.908 95 V CB 2.540 34.367 31.823 0.007 0.000 1.001 95 V HN 0.272 nan 8.190 nan 0.000 0.431 96 V N 3.095 122.985 119.914 -0.041 0.000 2.483 96 V HA 0.407 4.527 4.120 0.000 0.000 0.297 96 V C -0.146 175.884 176.094 -0.106 0.000 1.027 96 V CA -0.626 61.623 62.300 -0.084 0.000 0.855 96 V CB 1.750 33.516 31.823 -0.095 0.000 0.995 96 V HN 0.956 nan 8.190 nan 0.000 0.424 97 E N 3.413 123.546 120.200 -0.112 0.000 2.259 97 E HA 0.575 4.925 4.350 0.000 0.000 0.281 97 E C -1.384 175.088 176.600 -0.214 0.000 1.027 97 E CA -0.290 56.024 56.400 -0.144 0.000 0.838 97 E CB 1.650 31.306 29.700 -0.073 0.000 1.066 97 E HN 0.483 nan 8.360 nan 0.000 0.401 98 V N 5.319 125.005 119.914 -0.379 0.000 2.604 98 V HA 0.351 4.471 4.120 0.000 0.000 0.305 98 V C -0.657 175.048 176.094 -0.648 0.000 1.043 98 V CA -0.738 61.292 62.300 -0.451 0.000 0.888 98 V CB 1.867 33.347 31.823 -0.572 0.000 0.995 98 V HN 0.710 nan 8.190 nan 0.000 0.429 99 H N 4.288 123.221 119.070 -0.228 0.000 2.679 99 H HA 0.398 4.954 4.556 0.000 0.000 0.360 99 H C -0.038 175.181 175.328 -0.181 0.000 1.105 99 H CA -0.590 55.345 56.048 -0.188 0.000 1.196 99 H CB 2.648 32.322 29.762 -0.146 0.000 1.636 99 H HN 0.396 nan 8.280 nan 0.000 0.531 100 L N 1.608 122.805 121.223 -0.044 0.000 2.068 100 L HA -0.076 4.264 4.340 0.000 0.000 0.204 100 L C 1.399 178.254 176.870 -0.025 0.000 1.076 100 L CA 1.101 55.914 54.840 -0.044 0.000 0.753 100 L CB -0.210 41.851 42.059 0.003 0.000 0.910 100 L HN 0.525 nan 8.230 nan 0.000 0.439 101 S N -0.593 115.097 115.700 -0.016 0.000 2.632 101 S HA 0.136 4.606 4.470 0.000 0.000 0.267 101 S C 0.300 174.849 174.600 -0.086 0.000 1.276 101 S CA -0.702 57.473 58.200 -0.042 0.000 0.998 101 S CB 0.612 63.789 63.200 -0.038 0.000 0.953 101 S HN 0.227 nan 8.310 nan 0.000 0.547 102 N N 1.690 120.334 118.700 -0.093 0.000 2.508 102 N HA 0.143 4.883 4.740 0.000 0.000 0.253 102 N C 0.992 176.369 175.510 -0.221 0.000 1.145 102 N CA -0.311 52.660 53.050 -0.132 0.000 0.973 102 N CB -0.653 37.797 38.487 -0.061 0.000 1.305 102 N HN 0.719 nan 8.380 nan 0.000 0.506 103 L N 2.514 123.502 121.223 -0.392 0.000 2.043 103 L HA -0.263 4.077 4.340 0.000 0.000 0.212 103 L C 1.184 177.774 176.870 -0.465 0.000 1.075 103 L CA 1.491 56.042 54.840 -0.481 0.000 0.752 103 L CB -0.578 41.079 42.059 -0.670 0.000 0.891 103 L HN 0.575 nan 8.230 nan 0.000 0.432 104 Y N -0.417 119.699 120.300 -0.308 0.000 2.497 104 Y HA -0.048 4.502 4.550 0.000 0.000 0.292 104 Y C 2.290 177.911 175.900 -0.465 0.000 1.137 104 Y CA 0.316 58.028 58.100 -0.648 0.000 1.285 104 Y CB -0.273 37.925 38.460 -0.437 0.000 0.991 104 Y HN 0.147 nan 8.280 nan 0.000 0.556 105 A N -0.300 122.444 122.820 -0.126 0.000 2.345 105 A HA 0.266 4.586 4.320 0.000 0.000 0.225 105 A C 1.056 178.628 177.584 -0.021 0.000 1.243 105 A CA -0.234 51.773 52.037 -0.051 0.000 0.875 105 A CB -0.030 18.945 19.000 -0.041 0.000 0.929 105 A HN 0.245 nan 8.150 nan 0.000 0.502 106 R N -0.316 120.175 120.500 -0.014 0.000 3.234 106 R HA 0.460 4.800 4.340 0.000 0.000 0.223 106 R C -0.695 175.583 176.300 -0.037 0.000 1.644 106 R CA -0.941 55.130 56.100 -0.049 0.000 1.009 106 R CB 0.135 30.352 30.300 -0.138 0.000 1.959 106 R HN 0.234 nan 8.270 nan 0.000 0.534 107 E N 1.585 121.657 120.200 -0.214 0.000 2.437 107 E HA -0.121 4.229 4.350 0.000 0.000 0.263 107 E C 0.521 176.788 176.600 -0.555 0.000 1.030 107 E CA 0.325 56.535 56.400 -0.316 0.000 0.934 107 E CB 0.427 29.910 29.700 -0.362 0.000 0.943 107 E HN 0.488 nan 8.360 nan 0.000 0.444 108 E N 1.927 121.807 120.200 -0.533 0.000 2.171 108 E HA -0.254 4.096 4.350 0.000 0.000 0.197 108 E C 1.425 177.658 176.600 -0.613 0.000 0.997 108 E CA 1.302 57.216 56.400 -0.810 0.000 0.810 108 E CB -0.136 29.352 29.700 -0.353 0.000 0.738 108 E HN 0.697 nan 8.360 nan 0.000 0.467 109 F N -0.246 119.492 119.950 -0.353 0.000 2.546 109 F HA 0.080 4.607 4.527 0.000 0.000 0.298 109 F C 1.700 177.204 175.800 -0.493 0.000 1.120 109 F CA 0.409 58.232 58.000 -0.295 0.000 1.456 109 F CB -0.186 38.690 39.000 -0.207 0.000 1.088 109 F HN -0.163 nan 8.300 nan 0.000 0.572 110 R N -0.208 119.624 120.500 -1.113 0.000 2.297 110 R HA 0.089 4.429 4.340 0.000 0.000 0.197 110 R C 0.847 176.879 176.300 -0.447 0.000 0.943 110 R CA 0.535 55.911 56.100 -1.206 0.000 1.038 110 R CB -0.610 29.124 30.300 -0.944 0.000 0.957 110 R HN 0.562 nan 8.270 nan 0.000 0.484 111 H N 0.341 119.226 119.070 -0.309 0.000 2.543 111 H HA 0.052 4.608 4.556 0.000 0.000 0.269 111 H C 0.458 175.847 175.328 0.102 0.000 1.005 111 H CA -0.273 55.768 56.048 -0.011 0.000 1.146 111 H CB 0.320 30.143 29.762 0.101 0.000 1.353 111 H HN 0.055 nan 8.280 nan 0.000 0.595 112 Q N 1.366 121.271 119.800 0.175 0.000 2.331 112 Q HA 0.275 4.615 4.340 0.000 0.000 0.272 112 Q C -1.371 174.779 176.000 0.250 0.000 1.062 112 Q CA -0.829 55.092 55.803 0.196 0.000 0.806 112 Q CB 2.518 31.345 28.738 0.149 0.000 1.312 112 Q HN 0.079 nan 8.270 nan 0.000 0.431 113 S N 2.081 117.885 115.700 0.173 0.000 2.449 113 S HA 0.391 4.861 4.470 0.000 0.000 0.310 113 S C 0.697 175.326 174.600 0.047 0.000 1.096 113 S CA -0.159 58.099 58.200 0.096 0.000 1.095 113 S CB 0.894 64.138 63.200 0.072 0.000 1.007 113 S HN 0.669 nan 8.310 nan 0.000 0.474 114 V N 4.037 123.929 119.914 -0.038 0.000 3.623 114 V HA 0.309 4.429 4.120 0.000 0.000 0.271 114 V C 1.222 177.307 176.094 -0.014 0.000 1.248 114 V CA 0.669 62.931 62.300 -0.062 0.000 1.156 114 V CB -1.007 30.573 31.823 -0.405 0.000 0.870 114 V HN 0.859 nan 8.190 nan 0.000 0.453 115 I N 0.865 121.421 120.570 -0.023 0.000 2.927 115 I HA 0.215 4.385 4.170 0.000 0.000 0.268 115 I C 2.773 178.900 176.117 0.016 0.000 1.153 115 I CA 0.969 62.265 61.300 -0.008 0.000 1.459 115 I CB -0.375 37.604 38.000 -0.036 0.000 1.149 115 I HN 0.251 nan 8.210 nan 0.000 0.443 116 A N 1.825 124.661 122.820 0.025 0.000 1.978 116 A HA -0.111 4.209 4.320 0.000 0.000 0.220 116 A C -0.036 177.565 177.584 0.030 0.000 1.170 116 A CA 1.688 53.742 52.037 0.028 0.000 0.636 116 A CB -1.821 17.206 19.000 0.043 0.000 0.810 116 A HN 0.260 nan 8.150 nan 0.000 0.448 117 P HA -0.106 nan 4.420 nan 0.000 0.219 117 P C 1.334 178.656 177.300 0.037 0.000 1.146 117 P CA 1.776 64.902 63.100 0.043 0.000 0.808 117 P CB -0.088 31.649 31.700 0.061 0.000 0.779 118 V N -5.621 114.316 119.914 0.039 0.000 3.660 118 V HA 0.496 4.616 4.120 0.000 0.000 0.276 118 V C 0.877 176.989 176.094 0.030 0.000 1.317 118 V CA 0.052 62.375 62.300 0.038 0.000 1.097 118 V CB -0.922 30.930 31.823 0.047 0.000 0.863 118 V HN -0.072 nan 8.190 nan 0.000 0.438 119 A N 0.723 123.555 122.820 0.019 0.000 2.259 119 A HA 0.540 4.860 4.320 0.000 0.000 0.278 119 A C 1.407 178.993 177.584 0.005 0.000 1.107 119 A CA -0.324 51.719 52.037 0.010 0.000 0.828 119 A CB 0.472 19.466 19.000 -0.009 0.000 1.111 119 A HN 0.135 nan 8.150 nan 0.000 0.498 120 K N -0.377 120.025 120.400 0.003 0.000 2.057 120 K HA 0.071 4.391 4.320 0.000 0.000 0.206 120 K C 0.975 177.527 176.600 -0.081 0.000 1.050 120 K CA 1.450 57.735 56.287 -0.004 0.000 0.935 120 K CB -0.285 32.243 32.500 0.047 0.000 0.715 120 K HN 0.937 nan 8.250 nan 0.000 0.439 121 G N -0.638 108.095 108.800 -0.113 0.000 2.427 121 G HA2 0.284 4.244 3.960 0.000 0.000 0.306 121 G HA3 0.284 4.244 3.960 0.000 0.000 0.306 121 G C -1.837 172.995 174.900 -0.113 0.000 1.280 121 G CA -0.599 44.420 45.100 -0.134 0.000 0.837 121 G HN 0.042 nan 8.290 nan 0.000 0.482 122 Q N -0.869 118.871 119.800 -0.100 0.000 2.353 122 Q HA 0.658 4.998 4.340 0.000 0.000 0.275 122 Q C -1.821 174.144 176.000 -0.058 0.000 1.029 122 Q CA -0.726 55.041 55.803 -0.061 0.000 0.848 122 Q CB 2.443 31.189 28.738 0.013 0.000 1.390 122 Q HN 0.541 nan 8.270 nan 0.000 0.401 123 I N 3.022 123.553 120.570 -0.064 0.000 2.447 123 I HA 0.490 4.660 4.170 0.000 0.000 0.287 123 I C -0.975 175.122 176.117 -0.033 0.000 1.023 123 I CA -0.922 60.341 61.300 -0.061 0.000 1.083 123 I CB 2.006 39.941 38.000 -0.108 0.000 1.245 123 I HN 0.302 nan 8.210 nan 0.000 0.434 124 V N 4.652 124.571 119.914 0.007 0.000 2.656 124 V HA 0.675 4.795 4.120 0.000 0.000 0.307 124 V C 0.771 176.854 176.094 -0.019 0.000 1.051 124 V CA 0.042 62.340 62.300 -0.004 0.000 0.893 124 V CB 1.478 33.286 31.823 -0.025 0.000 0.999 124 V HN 1.046 nan 8.190 nan 0.000 0.426 125 G N 3.741 112.514 108.800 -0.044 0.000 2.199 125 G HA2 -0.206 3.754 3.960 0.000 0.000 0.254 125 G HA3 -0.206 3.754 3.960 0.000 0.000 0.254 125 G C 0.393 175.275 174.900 -0.029 0.000 0.982 125 G CA 0.306 45.383 45.100 -0.037 0.000 0.632 125 G HN 0.660 nan 8.290 nan 0.000 0.529 126 L N 1.111 122.312 121.223 -0.037 0.000 2.728 126 L HA 0.457 4.797 4.340 0.000 0.000 0.235 126 L C 1.814 178.664 176.870 -0.033 0.000 1.197 126 L CA 0.178 54.998 54.840 -0.034 0.000 0.992 126 L CB -0.816 41.220 42.059 -0.038 0.000 1.263 126 L HN 0.934 nan 8.230 nan 0.000 0.484 127 G N 0.967 109.748 108.800 -0.031 0.000 2.601 127 G HA2 -0.369 3.591 3.960 0.000 0.000 0.261 127 G HA3 -0.369 3.591 3.960 0.000 0.000 0.261 127 G C 0.862 175.764 174.900 0.003 0.000 1.289 127 G CA 0.113 45.206 45.100 -0.011 0.000 0.920 127 G HN 0.305 nan 8.290 nan 0.000 0.571 128 A N -0.944 121.912 122.820 0.060 0.000 2.125 128 A HA 0.088 4.408 4.320 0.000 0.000 0.219 128 A C 2.095 179.752 177.584 0.121 0.000 1.156 128 A CA 2.484 54.620 52.037 0.164 0.000 0.671 128 A CB -0.446 18.634 19.000 0.134 0.000 0.794 128 A HN 1.235 nan 8.150 nan 0.000 0.459 129 E N 0.209 120.422 120.200 0.021 0.000 2.204 129 E HA -0.073 4.277 4.350 0.000 0.000 0.195 129 E C 1.884 178.452 176.600 -0.054 0.000 0.990 129 E CA 1.279 57.658 56.400 -0.035 0.000 0.821 129 E CB -0.678 28.999 29.700 -0.038 0.000 0.750 129 E HN 0.439 nan 8.360 nan 0.000 0.477 130 G N -0.739 108.021 108.800 -0.067 0.000 2.450 130 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 130 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 130 G C 1.160 175.974 174.900 -0.144 0.000 1.130 130 G CA 1.047 46.068 45.100 -0.133 0.000 0.760 130 G HN 0.371 nan 8.290 nan 0.000 0.557 131 Y N 0.768 121.012 120.300 -0.093 0.000 2.242 131 Y HA -0.022 4.528 4.550 0.000 0.000 0.291 131 Y C 2.930 178.750 175.900 -0.132 0.000 1.137 131 Y CA 1.516 59.563 58.100 -0.088 0.000 1.181 131 Y CB 0.050 38.481 38.460 -0.048 0.000 0.989 131 Y HN 0.118 nan 8.280 nan 0.000 0.527 132 K N 0.078 120.432 120.400 -0.077 0.000 2.057 132 K HA -0.135 4.185 4.320 0.000 0.000 0.206 132 K C 1.904 178.402 176.600 -0.170 0.000 1.050 132 K CA 1.299 57.359 56.287 -0.379 0.000 0.935 132 K CB -0.328 31.649 32.500 -0.871 0.000 0.715 132 K HN 0.278 nan 8.250 nan 0.000 0.439 133 L N 0.537 121.699 121.223 -0.102 0.000 2.083 133 L HA -0.200 4.140 4.340 0.000 0.000 0.209 133 L C 2.589 179.469 176.870 0.016 0.000 1.083 133 L CA 1.184 56.009 54.840 -0.024 0.000 0.752 133 L CB -0.616 41.422 42.059 -0.036 0.000 0.899 133 L HN 0.231 nan 8.230 nan 0.000 0.433 134 A N -0.307 122.504 122.820 -0.016 0.000 1.898 134 A HA -0.115 4.205 4.320 0.000 0.000 0.216 134 A C 2.339 179.928 177.584 0.009 0.000 1.181 134 A CA 1.409 53.445 52.037 -0.002 0.000 0.620 134 A CB -0.768 18.196 19.000 -0.059 0.000 0.819 134 A HN 0.161 nan 8.150 nan 0.000 0.442 135 V N 0.388 120.304 119.914 0.003 0.000 2.324 135 V HA -0.340 3.780 4.120 0.000 0.000 0.250 135 V C 2.668 178.812 176.094 0.083 0.000 1.060 135 V CA 2.443 64.750 62.300 0.010 0.000 1.042 135 V CB -0.883 31.063 31.823 0.206 0.000 0.650 135 V HN 0.541 nan 8.190 nan 0.000 0.450 136 R N -1.234 119.360 120.500 0.156 0.000 2.081 136 R HA -0.194 4.146 4.340 0.000 0.000 0.235 136 R C 2.342 178.701 176.300 0.098 0.000 1.131 136 R CA 2.005 58.202 56.100 0.163 0.000 0.960 136 R CB -0.594 29.812 30.300 0.177 0.000 0.856 136 R HN 0.671 nan 8.270 nan 0.000 0.436 137 Y N 1.403 121.696 120.300 -0.011 0.000 2.128 137 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 137 Y C 1.950 177.822 175.900 -0.046 0.000 1.154 137 Y CA 1.327 59.411 58.100 -0.027 0.000 1.149 137 Y CB -0.299 38.133 38.460 -0.047 0.000 0.976 137 Y HN -0.089 nan 8.280 nan 0.000 0.505 138 L N 0.336 121.404 121.223 -0.258 0.000 2.079 138 L HA -0.232 4.108 4.340 0.000 0.000 0.210 138 L C 2.430 179.182 176.870 -0.197 0.000 1.081 138 L CA 1.541 56.138 54.840 -0.406 0.000 0.752 138 L CB -1.264 40.357 42.059 -0.730 0.000 0.896 138 L HN 0.405 nan 8.230 nan 0.000 0.433 139 L N -0.827 120.382 121.223 -0.023 0.000 2.079 139 L HA -0.225 4.115 4.340 0.000 0.000 0.210 139 L C 2.341 179.213 176.870 0.002 0.000 1.081 139 L CA 1.533 56.455 54.840 0.136 0.000 0.752 139 L CB -0.477 41.674 42.059 0.154 0.000 0.896 139 L HN 0.444 nan 8.230 nan 0.000 0.433 140 S N -1.594 114.036 115.700 -0.117 0.000 2.660 140 S HA -0.014 4.456 4.470 0.000 0.000 0.228 140 S C 0.921 175.413 174.600 -0.181 0.000 0.966 140 S CA 0.005 58.125 58.200 -0.133 0.000 0.940 140 S CB -0.175 62.940 63.200 -0.143 0.000 0.773 140 S HN 0.293 nan 8.310 nan 0.000 0.535 141 Q N 0.000 119.678 119.800 -0.203 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.709 55.803 -0.156 0.000 1.022 141 Q CB 0.000 28.624 28.738 -0.189 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481