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 2wks_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRDPR LYGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA DATA SEQUENCE FQE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 K N 4.553 124.975 120.400 0.038 0.000 2.248 2 K HA 0.562 4.887 4.320 0.009 0.000 0.281 2 K C -0.780 175.944 176.600 0.207 0.000 1.054 2 K CA -0.592 55.761 56.287 0.110 0.000 0.903 2 K CB 1.340 33.865 32.500 0.041 0.000 1.077 2 K HN 0.485 nan 8.250 nan 0.000 0.474 3 I N 4.294 124.930 120.570 0.109 0.000 2.354 3 I HA 0.204 4.379 4.170 0.009 0.000 0.292 3 I C -0.282 175.770 176.117 -0.109 0.000 0.989 3 I CA -1.159 60.154 61.300 0.021 0.000 1.188 3 I CB 1.067 39.065 38.000 -0.004 0.000 1.342 3 I HN 0.414 nan 8.210 nan 0.000 0.457 4 L N 8.269 129.340 121.223 -0.254 0.000 2.265 4 L HA 0.433 4.778 4.340 0.009 0.000 0.288 4 L C -0.467 176.299 176.870 -0.175 0.000 1.058 4 L CA -0.130 54.477 54.840 -0.389 0.000 0.809 4 L CB 1.227 42.884 42.059 -0.670 0.000 1.179 4 L HN 0.294 nan 8.230 nan 0.000 0.429 5 V N 7.391 127.229 119.914 -0.126 0.000 2.350 5 V HA 0.410 4.535 4.120 0.009 0.000 0.276 5 V C 0.227 176.398 176.094 0.128 0.000 1.028 5 V CA -0.357 61.970 62.300 0.045 0.000 0.860 5 V CB 1.109 33.010 31.823 0.130 0.000 0.990 5 V HN 0.591 nan 8.190 nan 0.000 0.453 6 I N 5.206 125.868 120.570 0.152 0.000 2.354 6 I HA 0.429 4.604 4.170 0.009 0.000 0.292 6 I C -0.265 175.963 176.117 0.184 0.000 0.989 6 I CA -0.438 60.982 61.300 0.200 0.000 1.188 6 I CB 1.538 39.653 38.000 0.193 0.000 1.342 6 I HN 0.454 nan 8.210 nan 0.000 0.457 7 Q N 5.335 125.221 119.800 0.142 0.000 2.341 7 Q HA 0.428 4.773 4.340 0.009 0.000 0.268 7 Q C 0.145 176.161 176.000 0.026 0.000 1.013 7 Q CA -0.399 55.467 55.803 0.106 0.000 0.798 7 Q CB 2.357 31.159 28.738 0.106 0.000 1.253 7 Q HN 0.854 nan 8.270 nan 0.000 0.457 8 G N 3.177 111.994 108.800 0.029 0.000 2.508 8 G HA2 0.376 4.341 3.960 0.009 0.000 0.278 8 G HA3 0.376 4.341 3.960 0.009 0.000 0.278 8 G C -2.312 172.512 174.900 -0.127 0.000 1.389 8 G CA -0.961 44.129 45.100 -0.016 0.000 1.050 8 G HN 0.346 nan 8.290 nan 0.000 0.522 9 P HA 0.015 nan 4.420 nan 0.000 0.266 9 P C -0.086 177.068 177.300 -0.243 0.000 1.195 9 P CA 0.245 63.163 63.100 -0.303 0.000 0.768 9 P CB 0.696 32.045 31.700 -0.585 0.000 0.838 10 N N 0.086 118.673 118.700 -0.188 0.000 2.967 10 N HA -0.171 4.574 4.740 0.009 0.000 0.218 10 N C 1.070 176.464 175.510 -0.193 0.000 0.870 10 N CA 0.979 53.919 53.050 -0.184 0.000 1.030 10 N CB -1.709 36.648 38.487 -0.216 0.000 1.027 10 N HN 0.397 nan 8.380 nan 0.000 0.603 11 L N 1.815 122.937 121.223 -0.169 0.000 2.275 11 L HA -0.059 4.286 4.340 0.009 0.000 0.215 11 L C 2.113 178.889 176.870 -0.158 0.000 1.119 11 L CA 1.324 56.069 54.840 -0.159 0.000 0.790 11 L CB -0.362 41.642 42.059 -0.092 0.000 0.919 11 L HN 0.358 nan 8.230 nan 0.000 0.443 12 N N -0.282 118.341 118.700 -0.127 0.000 2.520 12 N HA -0.181 4.564 4.740 0.009 0.000 0.185 12 N C 1.384 176.844 175.510 -0.084 0.000 1.068 12 N CA 0.946 53.934 53.050 -0.104 0.000 0.911 12 N CB -0.055 38.396 38.487 -0.060 0.000 0.961 12 N HN 0.321 nan 8.380 nan 0.000 0.446 13 M N 0.643 120.183 119.600 -0.100 0.000 2.495 13 M HA 0.264 4.749 4.480 0.009 0.000 0.237 13 M C 0.548 176.774 176.300 -0.123 0.000 1.131 13 M CA -0.361 54.905 55.300 -0.057 0.000 1.032 13 M CB -0.477 32.083 32.600 -0.066 0.000 1.513 13 M HN 0.057 nan 8.290 nan 0.000 0.488 14 L N 0.534 121.637 121.223 -0.200 0.000 2.543 14 L HA 0.046 4.392 4.340 0.009 0.000 0.285 14 L C 1.625 178.343 176.870 -0.253 0.000 1.236 14 L CA 0.939 55.658 54.840 -0.202 0.000 0.871 14 L CB -0.036 41.904 42.059 -0.197 0.000 1.121 14 L HN 0.648 nan 8.230 nan 0.000 0.501 15 G N 1.154 109.872 108.800 -0.137 0.000 2.609 15 G HA2 -0.404 3.562 3.960 0.009 0.000 0.235 15 G HA3 -0.404 3.562 3.960 0.009 0.000 0.235 15 G C 0.957 175.822 174.900 -0.058 0.000 1.177 15 G CA 0.812 45.841 45.100 -0.119 0.000 0.707 15 G HN 0.867 nan 8.290 nan 0.000 0.513 16 H N 0.324 119.371 119.070 -0.038 0.000 2.426 16 H HA -0.034 4.527 4.556 0.009 0.000 0.298 16 H C 2.615 177.930 175.328 -0.023 0.000 1.107 16 H CA 1.368 57.396 56.048 -0.033 0.000 1.298 16 H CB 0.123 29.861 29.762 -0.040 0.000 1.377 16 H HN 0.286 nan 8.280 nan 0.000 0.519 17 R N 0.989 121.547 120.500 0.097 0.000 2.334 17 R HA 0.002 4.348 4.340 0.009 0.000 0.216 17 R C -0.199 176.124 176.300 0.037 0.000 0.905 17 R CA 0.689 56.820 56.100 0.053 0.000 1.064 17 R CB -0.547 29.774 30.300 0.037 0.000 1.046 17 R HN 0.566 nan 8.270 nan 0.000 0.508 18 D N -1.014 119.406 120.400 0.034 0.000 2.702 18 D HA -0.140 4.505 4.640 0.009 0.000 0.233 18 D C -1.935 174.389 176.300 0.039 0.000 1.164 18 D CA 0.356 54.373 54.000 0.028 0.000 0.638 18 D CB -1.630 39.183 40.800 0.022 0.000 1.041 18 D HN 0.196 nan 8.370 nan 0.000 0.422 19 P HA 0.164 nan 4.420 nan 0.000 0.261 19 P C 0.909 178.265 177.300 0.093 0.000 1.650 19 P CA 0.148 63.288 63.100 0.067 0.000 0.846 19 P CB 0.421 32.162 31.700 0.068 0.000 1.758 20 R N -0.413 120.123 120.500 0.061 0.000 1.200 20 R HA -0.304 4.041 4.340 0.009 0.000 0.019 20 R C 1.131 177.442 176.300 0.018 0.000 0.961 20 R CA 2.407 58.527 56.100 0.034 0.000 1.980 20 R CB -2.271 28.040 30.300 0.020 0.000 0.141 20 R HN 0.159 nan 8.270 nan 0.000 0.730 21 L N -0.914 120.316 121.223 0.013 0.000 2.017 21 L HA -0.019 4.326 4.340 0.009 0.000 0.208 21 L C 2.386 179.106 176.870 -0.251 0.000 1.073 21 L CA 2.271 57.017 54.840 -0.156 0.000 0.745 21 L CB -0.753 41.136 42.059 -0.282 0.000 0.894 21 L HN 0.374 nan 8.230 nan 0.000 0.432 22 Y N -0.561 119.734 120.300 -0.009 0.000 2.476 22 Y HA 0.484 5.039 4.550 0.008 0.000 0.283 22 Y C 1.628 177.522 175.900 -0.010 0.000 1.109 22 Y CA 0.288 58.386 58.100 -0.004 0.000 1.246 22 Y CB -0.108 38.350 38.460 -0.004 0.000 1.068 22 Y HN 0.232 nan 8.280 nan 0.000 0.552 23 G N -0.382 108.491 108.800 0.122 0.000 2.337 23 G HA2 -0.170 3.796 3.960 0.009 0.000 0.197 23 G HA3 -0.170 3.796 3.960 0.009 0.000 0.197 23 G C 0.242 175.162 174.900 0.032 0.000 1.238 23 G CA -0.136 44.996 45.100 0.054 0.000 1.119 23 G HN -0.038 nan 8.290 nan 0.000 0.514 24 M N 0.043 119.649 119.600 0.009 0.000 2.331 24 M HA 0.221 4.706 4.480 0.009 0.000 0.266 24 M C 0.724 177.002 176.300 -0.038 0.000 1.055 24 M CA 0.476 55.771 55.300 -0.008 0.000 1.048 24 M CB 1.000 33.598 32.600 -0.002 0.000 1.460 24 M HN 0.287 nan 8.290 nan 0.000 0.519 25 V N 1.747 121.633 119.914 -0.046 0.000 2.583 25 V HA 0.194 4.319 4.120 0.009 0.000 0.287 25 V C 0.844 176.847 176.094 -0.151 0.000 1.051 25 V CA -0.707 61.544 62.300 -0.082 0.000 1.010 25 V CB 0.623 32.407 31.823 -0.065 0.000 0.988 25 V HN 0.394 nan 8.190 nan 0.000 0.478 26 T N 1.773 116.202 114.554 -0.209 0.000 2.816 26 T HA 0.360 4.716 4.350 0.009 0.000 0.282 26 T C 0.898 175.394 174.700 -0.339 0.000 0.993 26 T CA -0.474 61.428 62.100 -0.329 0.000 0.994 26 T CB 1.107 69.738 68.868 -0.395 0.000 1.025 26 T HN 0.351 nan 8.240 nan 0.000 0.529 27 L N 0.628 121.615 121.223 -0.394 0.000 2.083 27 L HA 0.014 4.359 4.340 0.009 0.000 0.209 27 L C 2.093 178.543 176.870 -0.700 0.000 1.083 27 L CA 1.854 56.378 54.840 -0.527 0.000 0.752 27 L CB -1.011 40.794 42.059 -0.423 0.000 0.899 27 L HN 0.716 nan 8.230 nan 0.000 0.433 28 D N -0.823 119.323 120.400 -0.424 0.000 2.123 28 D HA -0.227 4.419 4.640 0.009 0.000 0.196 28 D C 2.160 178.279 176.300 -0.302 0.000 0.992 28 D CA 1.272 55.082 54.000 -0.316 0.000 0.833 28 D CB -0.098 40.615 40.800 -0.145 0.000 0.954 28 D HN 0.506 nan 8.370 nan 0.000 0.455 29 Q N -0.048 119.598 119.800 -0.256 0.000 2.170 29 Q HA -0.062 4.283 4.340 0.009 0.000 0.203 29 Q C 2.440 178.310 176.000 -0.216 0.000 0.976 29 Q CA 0.613 56.306 55.803 -0.184 0.000 0.858 29 Q CB 0.058 28.713 28.738 -0.139 0.000 0.907 29 Q HN 0.372 nan 8.270 nan 0.000 0.433 30 I N -0.252 120.109 120.570 -0.347 0.000 2.252 30 I HA -0.281 3.894 4.170 0.009 0.000 0.245 30 I C 1.807 177.734 176.117 -0.318 0.000 1.102 30 I CA 1.376 62.456 61.300 -0.366 0.000 1.385 30 I CB -0.344 37.322 38.000 -0.556 0.000 1.064 30 I HN 0.322 nan 8.210 nan 0.000 0.414 31 H N 0.245 119.041 119.070 -0.456 0.000 2.389 31 H HA -0.128 4.433 4.556 0.008 0.000 0.299 31 H C 2.126 177.260 175.328 -0.324 0.000 1.081 31 H CA 0.949 56.579 56.048 -0.697 0.000 1.345 31 H CB 0.098 28.959 29.762 -1.501 0.000 1.393 31 H HN 0.355 nan 8.280 nan 0.000 0.520 32 E N 0.950 121.087 120.200 -0.105 0.000 2.051 32 E HA -0.151 4.204 4.350 0.009 0.000 0.192 32 E C 2.121 178.748 176.600 0.045 0.000 0.991 32 E CA 1.018 57.413 56.400 -0.008 0.000 0.799 32 E CB -0.007 29.678 29.700 -0.024 0.000 0.748 32 E HN 0.430 nan 8.360 nan 0.000 0.449 33 I N 0.681 121.262 120.570 0.018 0.000 2.248 33 I HA -0.357 3.818 4.170 0.009 0.000 0.248 33 I C 2.383 178.582 176.117 0.136 0.000 1.107 33 I CA 1.194 62.532 61.300 0.063 0.000 1.373 33 I CB -0.278 37.737 38.000 0.025 0.000 1.055 33 I HN 0.247 nan 8.210 nan 0.000 0.418 34 M N -0.407 119.281 119.600 0.146 0.000 2.099 34 M HA -0.209 4.276 4.480 0.009 0.000 0.262 34 M C 2.425 178.896 176.300 0.286 0.000 1.067 34 M CA 1.624 57.068 55.300 0.240 0.000 1.124 34 M CB -0.503 32.288 32.600 0.319 0.000 1.353 34 M HN 0.219 nan 8.290 nan 0.000 0.410 35 Q N -0.202 119.758 119.800 0.267 0.000 2.030 35 Q HA -0.157 4.188 4.340 0.009 0.000 0.204 35 Q C 2.094 178.195 176.000 0.168 0.000 0.986 35 Q CA 2.127 58.060 55.803 0.218 0.000 0.843 35 Q CB -1.087 27.767 28.738 0.193 0.000 0.904 35 Q HN 0.507 nan 8.270 nan 0.000 0.420 36 T N 1.527 116.172 114.554 0.151 0.000 2.653 36 T HA -0.198 4.157 4.350 0.009 0.000 0.268 36 T C 1.498 176.283 174.700 0.142 0.000 1.035 36 T CA 1.604 63.776 62.100 0.121 0.000 1.154 36 T CB -0.520 68.414 68.868 0.110 0.000 0.862 36 T HN 0.277 nan 8.240 nan 0.000 0.441 37 F N 1.288 121.273 119.950 0.058 0.000 2.171 37 F HA -0.125 4.408 4.527 0.010 0.000 0.300 37 F C 2.231 178.059 175.800 0.048 0.000 1.090 37 F CA 0.797 58.828 58.000 0.051 0.000 1.293 37 F CB -0.348 38.688 39.000 0.060 0.000 1.013 37 F HN -0.077 nan 8.300 nan 0.000 0.486 38 V N 0.552 120.577 119.914 0.184 0.000 2.358 38 V HA -0.278 3.848 4.120 0.009 0.000 0.246 38 V C 2.359 178.447 176.094 -0.010 0.000 1.047 38 V CA 2.041 64.397 62.300 0.094 0.000 1.035 38 V CB -0.563 31.342 31.823 0.137 0.000 0.658 38 V HN 0.266 nan 8.190 nan 0.000 0.452 39 K N -0.371 120.032 120.400 0.005 0.000 1.984 39 K HA -0.128 4.197 4.320 0.009 0.000 0.209 39 K C 2.030 178.590 176.600 -0.067 0.000 1.046 39 K CA 1.061 57.338 56.287 -0.017 0.000 0.934 39 K CB -0.312 32.195 32.500 0.011 0.000 0.717 39 K HN 0.340 nan 8.250 nan 0.000 0.438 40 Q N -0.238 119.509 119.800 -0.089 0.000 2.576 40 Q HA -0.090 4.255 4.340 0.009 0.000 0.218 40 Q C 1.409 177.287 176.000 -0.203 0.000 0.983 40 Q CA 1.091 56.819 55.803 -0.125 0.000 0.920 40 Q CB -0.092 28.578 28.738 -0.112 0.000 0.973 40 Q HN 0.506 nan 8.270 nan 0.000 0.528 41 G N -0.567 108.087 108.800 -0.243 0.000 3.443 41 G HA2 -0.004 3.961 3.960 0.009 0.000 0.252 41 G HA3 -0.004 3.961 3.960 0.009 0.000 0.252 41 G C 0.360 175.175 174.900 -0.141 0.000 1.015 41 G CA -0.409 44.537 45.100 -0.257 0.000 0.891 41 G HN 0.188 nan 8.290 nan 0.000 0.510 42 N N -0.274 118.366 118.700 -0.100 0.000 2.708 42 N HA -0.134 4.611 4.740 0.009 0.000 0.251 42 N C 0.285 175.773 175.510 -0.037 0.000 1.123 42 N CA 0.556 53.574 53.050 -0.053 0.000 0.739 42 N CB -1.200 37.262 38.487 -0.043 0.000 1.113 42 N HN 0.367 nan 8.380 nan 0.000 0.561 43 L N 0.588 121.786 121.223 -0.041 0.000 2.461 43 L HA 0.066 4.411 4.340 0.009 0.000 0.272 43 L C 1.176 178.051 176.870 0.010 0.000 1.197 43 L CA 0.145 54.981 54.840 -0.007 0.000 0.836 43 L CB 0.269 42.339 42.059 0.018 0.000 1.105 43 L HN -0.022 nan 8.230 nan 0.000 0.477 44 D N 2.428 122.837 120.400 0.015 0.000 2.741 44 D HA 0.305 4.950 4.640 0.009 0.000 0.233 44 D C -1.102 175.210 176.300 0.020 0.000 1.160 44 D CA 0.017 54.025 54.000 0.013 0.000 1.003 44 D CB 0.182 40.988 40.800 0.009 0.000 1.064 44 D HN 0.125 nan 8.370 nan 0.000 0.503 45 V N 2.159 122.088 119.914 0.025 0.000 2.569 45 V HA 0.340 4.465 4.120 0.009 0.000 0.301 45 V C -0.374 175.731 176.094 0.018 0.000 1.044 45 V CA -0.944 61.374 62.300 0.029 0.000 0.874 45 V CB 1.980 33.834 31.823 0.051 0.000 1.002 45 V HN 0.199 nan 8.190 nan 0.000 0.424 46 E N 4.881 125.084 120.200 0.005 0.000 2.156 46 E HA 0.620 4.975 4.350 0.009 0.000 0.279 46 E C -1.032 175.539 176.600 -0.049 0.000 0.965 46 E CA -0.398 55.993 56.400 -0.014 0.000 0.789 46 E CB 1.872 31.563 29.700 -0.015 0.000 1.098 46 E HN 0.522 nan 8.360 nan 0.000 0.397 47 L N 2.517 123.657 121.223 -0.140 0.000 2.307 47 L HA 0.366 4.711 4.340 0.009 0.000 0.282 47 L C 0.310 176.903 176.870 -0.462 0.000 1.051 47 L CA -0.468 54.153 54.840 -0.365 0.000 0.804 47 L CB 1.027 42.721 42.059 -0.609 0.000 1.197 47 L HN 0.539 nan 8.230 nan 0.000 0.431 48 E N 2.855 122.813 120.200 -0.402 0.000 2.158 48 E HA 0.398 4.753 4.350 0.009 0.000 0.271 48 E C -1.562 174.762 176.600 -0.460 0.000 0.911 48 E CA -0.676 55.543 56.400 -0.302 0.000 0.767 48 E CB 1.306 31.005 29.700 -0.001 0.000 1.120 48 E HN 0.246 nan 8.360 nan 0.000 0.405 49 F N 3.735 123.642 119.950 -0.071 0.000 2.422 49 F HA 0.502 5.033 4.527 0.008 0.000 0.333 49 F C -0.195 175.643 175.800 0.063 0.000 1.095 49 F CA -0.770 57.127 58.000 -0.173 0.000 1.038 49 F CB 0.958 39.649 39.000 -0.515 0.000 1.156 49 F HN 0.328 nan 8.300 nan 0.000 0.483 50 F N 3.333 123.334 119.950 0.086 0.000 2.588 50 F HA 0.406 4.937 4.527 0.008 0.000 0.314 50 F C -1.398 174.471 175.800 0.114 0.000 1.134 50 F CA -0.522 57.528 58.000 0.083 0.000 0.961 50 F CB 1.505 40.526 39.000 0.033 0.000 1.239 50 F HN 0.395 nan 8.300 nan 0.000 0.448 51 Q N 4.264 123.685 119.800 -0.632 0.000 2.356 51 Q HA 0.583 4.928 4.340 0.009 0.000 0.270 51 Q C -1.641 173.932 176.000 -0.713 0.000 1.058 51 Q CA -0.245 55.272 55.803 -0.476 0.000 0.802 51 Q CB 2.456 31.096 28.738 -0.163 0.000 1.303 51 Q HN 0.914 nan 8.270 nan 0.000 0.444 52 T N 1.913 116.222 114.554 -0.409 0.000 2.853 52 T HA 0.454 4.809 4.350 0.009 0.000 0.311 52 T C -0.535 174.190 174.700 0.041 0.000 1.307 52 T CA -0.403 61.602 62.100 -0.158 0.000 1.019 52 T CB 0.945 69.764 68.868 -0.082 0.000 1.264 52 T HN 0.581 nan 8.240 nan 0.000 0.497 53 N N 0.830 119.625 118.700 0.158 0.000 2.205 53 N HA 0.259 5.004 4.740 0.009 0.000 0.201 53 N C -0.892 174.674 175.510 0.094 0.000 1.128 53 N CA 0.074 53.145 53.050 0.036 0.000 0.867 53 N CB 0.191 38.615 38.487 -0.106 0.000 0.996 53 N HN 0.438 nan 8.380 nan 0.000 0.503 54 F N 1.223 121.296 119.950 0.206 0.000 2.405 54 F HA 0.250 4.783 4.527 0.009 0.000 0.355 54 F C 1.840 177.758 175.800 0.198 0.000 1.121 54 F CA -0.971 57.148 58.000 0.199 0.000 1.112 54 F CB 1.385 40.459 39.000 0.123 0.000 1.126 54 F HN -0.055 nan 8.300 nan 0.000 0.481 55 E N 2.756 123.016 120.200 0.100 0.000 2.086 55 E HA -0.220 4.135 4.350 0.009 0.000 0.200 55 E C 2.250 178.858 176.600 0.012 0.000 1.012 55 E CA 1.698 57.945 56.400 -0.256 0.000 0.812 55 E CB -0.136 29.185 29.700 -0.632 0.000 0.743 55 E HN 0.964 nan 8.360 nan 0.000 0.453 56 G N 0.261 109.118 108.800 0.096 0.000 2.442 56 G HA2 -0.292 3.673 3.960 0.009 0.000 0.219 56 G HA3 -0.292 3.673 3.960 0.009 0.000 0.219 56 G C 1.366 176.338 174.900 0.120 0.000 1.141 56 G CA 0.927 46.083 45.100 0.094 0.000 0.763 56 G HN 0.313 nan 8.290 nan 0.000 0.554 57 E N -0.205 120.123 120.200 0.214 0.000 2.107 57 E HA 0.004 4.359 4.350 0.009 0.000 0.191 57 E C 2.522 179.299 176.600 0.295 0.000 0.982 57 E CA 0.358 56.906 56.400 0.246 0.000 0.809 57 E CB -0.103 29.810 29.700 0.356 0.000 0.756 57 E HN 0.504 nan 8.360 nan 0.000 0.459 58 I N 0.820 121.569 120.570 0.299 0.000 2.208 58 I HA -0.308 3.867 4.170 0.009 0.000 0.245 58 I C 2.208 178.405 176.117 0.132 0.000 1.097 58 I CA 1.118 62.569 61.300 0.253 0.000 1.363 58 I CB -0.316 37.828 38.000 0.239 0.000 1.051 58 I HN 0.155 nan 8.210 nan 0.000 0.413 59 I N 0.520 121.140 120.570 0.085 0.000 2.179 59 I HA -0.289 3.886 4.170 0.009 0.000 0.242 59 I C 2.159 178.289 176.117 0.022 0.000 1.088 59 I CA 1.364 62.686 61.300 0.038 0.000 1.357 59 I CB -0.592 37.416 38.000 0.013 0.000 1.051 59 I HN 0.199 nan 8.210 nan 0.000 0.409 60 D N 1.032 121.445 120.400 0.022 0.000 2.133 60 D HA -0.227 4.418 4.640 0.009 0.000 0.192 60 D C 2.124 178.395 176.300 -0.048 0.000 1.001 60 D CA 1.474 55.465 54.000 -0.014 0.000 0.844 60 D CB -0.179 40.608 40.800 -0.021 0.000 0.944 60 D HN 0.073 nan 8.370 nan 0.000 0.447 61 K N 0.235 120.597 120.400 -0.064 0.000 2.057 61 K HA 0.046 4.371 4.320 0.009 0.000 0.206 61 K C 2.133 178.681 176.600 -0.087 0.000 1.050 61 K CA 0.417 56.615 56.287 -0.148 0.000 0.935 61 K CB -0.390 31.960 32.500 -0.251 0.000 0.715 61 K HN 0.157 nan 8.250 nan 0.000 0.439 62 I N 0.682 121.233 120.570 -0.030 0.000 2.163 62 I HA -0.386 3.789 4.170 0.009 0.000 0.243 62 I C 2.317 178.424 176.117 -0.017 0.000 1.085 62 I CA 1.491 62.778 61.300 -0.022 0.000 1.347 62 I CB -0.295 37.709 38.000 0.006 0.000 1.044 62 I HN 0.281 nan 8.210 nan 0.000 0.408 63 Q N 0.464 120.256 119.800 -0.013 0.000 2.084 63 Q HA -0.246 4.099 4.340 0.009 0.000 0.202 63 Q C 2.070 178.068 176.000 -0.003 0.000 0.978 63 Q CA 1.606 57.405 55.803 -0.007 0.000 0.844 63 Q CB -0.130 28.603 28.738 -0.009 0.000 0.898 63 Q HN 0.532 nan 8.270 nan 0.000 0.426 64 E N 0.182 120.372 120.200 -0.016 0.000 2.338 64 E HA -0.133 4.222 4.350 0.009 0.000 0.197 64 E C 1.968 178.603 176.600 0.060 0.000 1.007 64 E CA 0.980 57.380 56.400 0.001 0.000 0.849 64 E CB 0.021 29.703 29.700 -0.031 0.000 0.774 64 E HN 0.250 nan 8.360 nan 0.000 0.506 65 S N -0.115 115.619 115.700 0.056 0.000 2.453 65 S HA -0.078 4.397 4.470 0.009 0.000 0.231 65 S C 1.978 176.648 174.600 0.117 0.000 1.005 65 S CA 0.498 58.788 58.200 0.149 0.000 0.949 65 S CB -0.085 63.121 63.200 0.011 0.000 0.774 65 S HN 0.054 nan 8.310 nan 0.000 0.510 66 V N 2.204 122.152 119.914 0.057 0.000 2.223 66 V HA -0.024 4.101 4.120 0.009 0.000 0.244 66 V C 2.981 179.096 176.094 0.034 0.000 1.045 66 V CA 2.040 64.363 62.300 0.039 0.000 1.000 66 V CB -1.630 30.206 31.823 0.021 0.000 0.635 66 V HN 0.639 nan 8.190 nan 0.000 0.445 67 G N 0.123 108.936 108.800 0.023 0.000 2.479 67 G HA2 -0.172 3.793 3.960 0.009 0.000 0.220 67 G HA3 -0.172 3.793 3.960 0.009 0.000 0.220 67 G C 1.035 175.936 174.900 0.000 0.000 1.115 67 G CA 1.045 46.150 45.100 0.008 0.000 0.757 67 G HN 0.655 nan 8.290 nan 0.000 0.560 68 S N 0.536 116.243 115.700 0.013 0.000 2.652 68 S HA 0.256 4.731 4.470 0.009 0.000 0.267 68 S C 0.680 175.244 174.600 -0.060 0.000 1.201 68 S CA 0.222 58.397 58.200 -0.042 0.000 0.996 68 S CB 1.184 64.341 63.200 -0.072 0.000 1.054 68 S HN 0.228 nan 8.310 nan 0.000 0.561 69 D N -0.722 119.580 120.400 -0.164 0.000 2.690 69 D HA 0.071 4.716 4.640 0.009 0.000 0.236 69 D C -0.791 175.395 176.300 -0.191 0.000 1.218 69 D CA -0.210 53.698 54.000 -0.153 0.000 0.829 69 D CB -1.011 39.683 40.800 -0.176 0.000 1.009 69 D HN 0.578 nan 8.370 nan 0.000 0.482 70 Y N 1.042 121.326 120.300 -0.027 0.000 2.350 70 Y HA 0.127 4.683 4.550 0.009 0.000 0.340 70 Y C 1.640 177.530 175.900 -0.018 0.000 1.006 70 Y CA -0.656 57.427 58.100 -0.028 0.000 1.166 70 Y CB 1.456 39.895 38.460 -0.034 0.000 1.168 70 Y HN -0.095 nan 8.280 nan 0.000 0.502 71 E N 2.501 122.806 120.200 0.175 0.000 2.190 71 E HA 0.131 4.487 4.350 0.009 0.000 0.191 71 E C 0.749 177.393 176.600 0.074 0.000 0.978 71 E CA 0.410 56.865 56.400 0.092 0.000 0.839 71 E CB 0.541 30.280 29.700 0.066 0.000 0.787 71 E HN 0.838 nan 8.360 nan 0.000 0.473 72 G N 0.449 109.291 108.800 0.070 0.000 2.623 72 G HA2 0.560 4.525 3.960 0.009 0.000 0.290 72 G HA3 0.560 4.525 3.960 0.009 0.000 0.290 72 G C -1.504 173.389 174.900 -0.011 0.000 1.437 72 G CA -0.801 44.316 45.100 0.029 0.000 0.798 72 G HN -0.035 nan 8.290 nan 0.000 0.488 73 I N 0.464 121.022 120.570 -0.019 0.000 2.465 73 I HA 0.452 4.627 4.170 0.009 0.000 0.291 73 I C -0.539 175.572 176.117 -0.010 0.000 1.014 73 I CA -0.725 60.552 61.300 -0.039 0.000 1.093 73 I CB 2.259 40.233 38.000 -0.043 0.000 1.267 73 I HN 0.221 nan 8.210 nan 0.000 0.431 74 I N 6.911 127.484 120.570 0.005 0.000 2.354 74 I HA 0.504 4.680 4.170 0.009 0.000 0.292 74 I C -0.596 175.558 176.117 0.061 0.000 0.989 74 I CA -0.491 60.828 61.300 0.033 0.000 1.188 74 I CB 1.807 39.855 38.000 0.080 0.000 1.342 74 I HN 0.450 nan 8.210 nan 0.000 0.457 75 I N 6.492 127.077 120.570 0.025 0.000 2.569 75 I HA 0.388 4.564 4.170 0.009 0.000 0.290 75 I C -1.369 174.730 176.117 -0.030 0.000 1.088 75 I CA -0.454 60.870 61.300 0.041 0.000 1.047 75 I CB 1.875 39.898 38.000 0.039 0.000 1.237 75 I HN 0.505 nan 8.210 nan 0.000 0.421 76 N N 8.623 127.338 118.700 0.026 0.000 2.626 76 N HA 0.469 5.214 4.740 0.009 0.000 0.249 76 N C -2.414 173.105 175.510 0.015 0.000 1.021 76 N CA -2.351 50.663 53.050 -0.060 0.000 0.886 76 N CB 1.792 40.307 38.487 0.046 0.000 1.149 76 N HN 0.282 nan 8.380 nan 0.000 0.517 77 P HA 0.135 nan 4.420 nan 0.000 0.242 77 P C 0.804 178.120 177.300 0.027 0.000 1.197 77 P CA 0.412 63.568 63.100 0.093 0.000 0.765 77 P CB -0.025 31.756 31.700 0.135 0.000 0.936 78 G N 0.966 109.779 108.800 0.022 0.000 2.594 78 G HA2 -0.362 3.604 3.960 0.009 0.000 0.297 78 G HA3 -0.362 3.604 3.960 0.009 0.000 0.297 78 G C 1.269 176.122 174.900 -0.078 0.000 1.273 78 G CA 0.363 45.456 45.100 -0.012 0.000 0.974 78 G HN 0.326 nan 8.290 nan 0.000 0.552 79 A N -1.322 121.409 122.820 -0.148 0.000 2.178 79 A HA 0.286 4.611 4.320 0.009 0.000 0.218 79 A C 2.066 179.657 177.584 0.012 0.000 1.157 79 A CA 2.334 54.358 52.037 -0.022 0.000 0.689 79 A CB -0.437 18.560 19.000 -0.005 0.000 0.787 79 A HN 0.756 nan 8.150 nan 0.000 0.465 80 F N 0.517 120.461 119.950 -0.010 0.000 2.502 80 F HA -0.023 4.508 4.527 0.006 0.000 0.298 80 F C 2.428 178.212 175.800 -0.027 0.000 1.111 80 F CA 0.502 58.508 58.000 0.010 0.000 1.445 80 F CB -0.962 38.056 39.000 0.030 0.000 1.081 80 F HN 0.149 nan 8.300 nan 0.000 0.558 81 S N -0.878 114.804 115.700 -0.031 0.000 2.400 81 S HA -0.190 4.285 4.470 0.009 0.000 0.232 81 S C 1.624 176.187 174.600 -0.061 0.000 1.025 81 S CA 1.386 59.530 58.200 -0.092 0.000 0.993 81 S CB -0.459 62.609 63.200 -0.219 0.000 0.808 81 S HN 0.486 nan 8.310 nan 0.000 0.478 82 H N 0.404 119.602 119.070 0.214 0.000 2.562 82 H HA 0.170 4.732 4.556 0.010 0.000 0.267 82 H C 2.205 177.679 175.328 0.244 0.000 0.959 82 H CA 1.567 57.692 56.048 0.130 0.000 1.204 82 H CB -0.254 29.591 29.762 0.139 0.000 1.430 82 H HN 0.620 nan 8.280 nan 0.000 0.545 83 T N -3.217 111.592 114.554 0.425 0.000 2.964 83 T HA 0.090 4.445 4.350 0.009 0.000 0.250 83 T C 1.127 176.005 174.700 0.298 0.000 0.982 83 T CA -0.090 62.255 62.100 0.407 0.000 0.959 83 T CB -0.063 68.976 68.868 0.285 0.000 1.141 83 T HN 0.050 nan 8.240 nan 0.000 0.494 84 S N 1.214 117.062 115.700 0.248 0.000 2.955 84 S HA 0.412 4.888 4.470 0.009 0.000 0.294 84 S C 1.148 175.716 174.600 -0.054 0.000 1.198 84 S CA -0.714 57.507 58.200 0.035 0.000 1.008 84 S CB -0.956 62.233 63.200 -0.018 0.000 1.279 84 S HN 0.423 nan 8.310 nan 0.000 0.508 85 I N 3.598 124.008 120.570 -0.266 0.000 2.264 85 I HA -0.199 3.976 4.170 0.009 0.000 0.248 85 I C 2.734 178.763 176.117 -0.146 0.000 1.111 85 I CA 1.404 62.504 61.300 -0.334 0.000 1.382 85 I CB -0.512 37.244 38.000 -0.407 0.000 1.060 85 I HN 0.702 nan 8.210 nan 0.000 0.418 86 A N 1.227 123.976 122.820 -0.120 0.000 1.892 86 A HA -0.214 4.112 4.320 0.009 0.000 0.218 86 A C 2.310 179.865 177.584 -0.049 0.000 1.188 86 A CA 1.832 53.821 52.037 -0.081 0.000 0.631 86 A CB -0.916 18.031 19.000 -0.089 0.000 0.822 86 A HN 0.415 nan 8.150 nan 0.000 0.447 87 I N -0.410 120.138 120.570 -0.038 0.000 2.315 87 I HA -0.238 3.937 4.170 0.009 0.000 0.248 87 I C 2.937 179.069 176.117 0.025 0.000 1.117 87 I CA 0.853 62.157 61.300 0.006 0.000 1.404 87 I CB -0.325 37.699 38.000 0.040 0.000 1.071 87 I HN 0.365 nan 8.210 nan 0.000 0.419 88 A N 0.715 123.551 122.820 0.028 0.000 1.883 88 A HA -0.256 4.070 4.320 0.009 0.000 0.217 88 A C 1.959 179.555 177.584 0.020 0.000 1.186 88 A CA 2.190 54.255 52.037 0.046 0.000 0.624 88 A CB -0.612 18.426 19.000 0.064 0.000 0.822 88 A HN 0.324 nan 8.150 nan 0.000 0.444 89 D N 0.023 120.419 120.400 -0.007 0.000 2.097 89 D HA -0.065 4.580 4.640 0.009 0.000 0.195 89 D C 2.291 178.591 176.300 0.001 0.000 0.989 89 D CA 1.626 55.621 54.000 -0.008 0.000 0.827 89 D CB -0.578 40.207 40.800 -0.024 0.000 0.966 89 D HN 0.407 nan 8.370 nan 0.000 0.456 90 A N 0.760 123.581 122.820 0.001 0.000 1.892 90 A HA -0.208 4.117 4.320 0.009 0.000 0.218 90 A C 2.405 179.997 177.584 0.013 0.000 1.188 90 A CA 1.284 53.325 52.037 0.006 0.000 0.631 90 A CB -0.891 18.114 19.000 0.009 0.000 0.822 90 A HN 0.243 nan 8.150 nan 0.000 0.447 91 I N -1.338 119.245 120.570 0.021 0.000 2.226 91 I HA -0.295 3.880 4.170 0.009 0.000 0.245 91 I C 2.721 178.851 176.117 0.022 0.000 1.100 91 I CA 1.688 63.003 61.300 0.025 0.000 1.374 91 I CB -0.227 37.794 38.000 0.035 0.000 1.057 91 I HN 0.347 nan 8.210 nan 0.000 0.413 92 M N 0.161 119.774 119.600 0.021 0.000 2.279 92 M HA -0.159 4.327 4.480 0.009 0.000 0.264 92 M C 1.657 177.966 176.300 0.015 0.000 1.062 92 M CA 1.527 56.839 55.300 0.019 0.000 1.099 92 M CB -0.040 32.571 32.600 0.018 0.000 1.394 92 M HN 0.275 nan 8.290 nan 0.000 0.426 93 L N -3.077 118.153 121.223 0.012 0.000 2.628 93 L HA 0.454 4.799 4.340 0.009 0.000 0.229 93 L C 1.802 178.680 176.870 0.012 0.000 1.137 93 L CA 0.386 55.232 54.840 0.010 0.000 0.909 93 L CB -1.275 40.788 42.059 0.006 0.000 1.137 93 L HN -0.023 nan 8.230 nan 0.000 0.470 94 A N 0.806 123.634 122.820 0.014 0.000 2.121 94 A HA 0.285 4.610 4.320 0.009 0.000 0.218 94 A C 1.938 179.533 177.584 0.019 0.000 1.154 94 A CA 0.590 52.636 52.037 0.015 0.000 0.679 94 A CB -1.250 17.758 19.000 0.013 0.000 0.795 94 A HN 0.821 nan 8.150 nan 0.000 0.458 95 G N 0.147 108.959 108.800 0.019 0.000 2.421 95 G HA2 -0.297 3.668 3.960 0.009 0.000 0.300 95 G HA3 -0.297 3.668 3.960 0.009 0.000 0.300 95 G C 0.060 174.976 174.900 0.025 0.000 0.974 95 G CA 1.197 46.310 45.100 0.021 0.000 1.062 95 G HN 1.214 nan 8.290 nan 0.000 0.514 96 K N -2.094 118.321 120.400 0.025 0.000 2.597 96 K HA 0.579 4.904 4.320 0.009 0.000 0.282 96 K C -3.431 173.182 176.600 0.023 0.000 0.975 96 K CA -2.179 54.125 56.287 0.028 0.000 0.867 96 K CB 0.919 33.441 32.500 0.036 0.000 1.465 96 K HN -0.100 nan 8.250 nan 0.000 0.417 97 P HA 0.086 nan 4.420 nan 0.000 0.263 97 P C -0.982 176.325 177.300 0.012 0.000 1.195 97 P CA -0.384 62.726 63.100 0.017 0.000 0.762 97 P CB 0.632 32.343 31.700 0.018 0.000 0.799 98 V N 5.388 125.309 119.914 0.010 0.000 2.487 98 V HA 0.430 4.555 4.120 0.009 0.000 0.298 98 V C 0.226 176.322 176.094 0.002 0.000 1.028 98 V CA -0.498 61.806 62.300 0.006 0.000 0.860 98 V CB 1.686 33.516 31.823 0.011 0.000 0.991 98 V HN 0.379 nan 8.190 nan 0.000 0.427 99 I N 3.472 124.037 120.570 -0.007 0.000 2.406 99 I HA 0.445 4.620 4.170 0.009 0.000 0.290 99 I C 0.035 176.124 176.117 -0.048 0.000 0.999 99 I CA -0.397 60.890 61.300 -0.022 0.000 1.124 99 I CB 1.946 39.929 38.000 -0.029 0.000 1.289 99 I HN 0.678 nan 8.210 nan 0.000 0.441 100 E N 5.875 126.041 120.200 -0.058 0.000 2.227 100 E HA 0.517 4.872 4.350 0.009 0.000 0.282 100 E C -1.502 174.966 176.600 -0.219 0.000 1.015 100 E CA -0.534 55.791 56.400 -0.125 0.000 0.823 100 E CB 1.503 31.161 29.700 -0.070 0.000 1.081 100 E HN 0.353 nan 8.360 nan 0.000 0.396 101 V N 5.263 124.950 119.914 -0.379 0.000 2.604 101 V HA 0.343 4.468 4.120 0.009 0.000 0.305 101 V C -0.649 175.070 176.094 -0.625 0.000 1.043 101 V CA -0.785 61.236 62.300 -0.465 0.000 0.888 101 V CB 1.780 33.163 31.823 -0.733 0.000 0.995 101 V HN 0.712 nan 8.190 nan 0.000 0.429 102 H N 4.543 123.553 119.070 -0.100 0.000 2.589 102 H HA 0.443 5.005 4.556 0.010 0.000 0.351 102 H C 0.502 175.829 175.328 -0.002 0.000 1.074 102 H CA -0.577 55.459 56.048 -0.020 0.000 1.203 102 H CB 2.451 32.224 29.762 0.017 0.000 1.558 102 H HN 0.447 nan 8.280 nan 0.000 0.522 103 L N 1.374 122.705 121.223 0.180 0.000 1.970 103 L HA -0.136 4.209 4.340 0.009 0.000 0.212 103 L C 1.468 178.378 176.870 0.066 0.000 1.071 103 L CA 1.683 56.618 54.840 0.160 0.000 0.751 103 L CB -0.295 41.906 42.059 0.236 0.000 0.889 103 L HN 0.605 nan 8.230 nan 0.000 0.432 104 T N -2.852 111.716 114.554 0.024 0.000 2.874 104 T HA 0.121 4.477 4.350 0.009 0.000 0.281 104 T C 0.235 174.877 174.700 -0.097 0.000 0.994 104 T CA -0.804 61.232 62.100 -0.107 0.000 1.015 104 T CB 1.018 69.744 68.868 -0.237 0.000 1.028 104 T HN -0.005 nan 8.240 nan 0.000 0.523 105 N N 1.474 120.081 118.700 -0.155 0.000 2.466 105 N HA 0.064 4.809 4.740 0.009 0.000 0.263 105 N C 1.280 176.692 175.510 -0.164 0.000 1.178 105 N CA -0.820 52.134 53.050 -0.160 0.000 0.983 105 N CB -0.461 37.916 38.487 -0.184 0.000 1.331 105 N HN 0.749 nan 8.380 nan 0.000 0.500 106 I N -0.046 120.419 120.570 -0.175 0.000 2.916 106 I HA -0.140 4.036 4.170 0.009 0.000 0.267 106 I C 1.342 177.345 176.117 -0.189 0.000 1.263 106 I CA 0.633 61.810 61.300 -0.205 0.000 1.471 106 I CB 0.017 37.859 38.000 -0.264 0.000 1.089 106 I HN 0.271 nan 8.210 nan 0.000 0.468 107 Q N 2.137 121.845 119.800 -0.153 0.000 2.170 107 Q HA -0.043 4.302 4.340 0.009 0.000 0.203 107 Q C 2.028 177.940 176.000 -0.146 0.000 0.976 107 Q CA 1.699 57.421 55.803 -0.135 0.000 0.858 107 Q CB -0.108 28.566 28.738 -0.106 0.000 0.907 107 Q HN 0.751 nan 8.270 nan 0.000 0.433 108 A N 0.635 123.362 122.820 -0.156 0.000 2.507 108 A HA 0.186 4.511 4.320 0.009 0.000 0.270 108 A C 0.557 178.036 177.584 -0.174 0.000 1.318 108 A CA -0.216 51.731 52.037 -0.150 0.000 0.924 108 A CB 0.150 19.067 19.000 -0.139 0.000 1.061 108 A HN 0.053 nan 8.150 nan 0.000 0.516 109 R N -0.317 120.054 120.500 -0.214 0.000 3.112 109 R HA 0.462 4.807 4.340 0.009 0.000 0.227 109 R C -0.611 175.493 176.300 -0.327 0.000 1.519 109 R CA -1.016 54.929 56.100 -0.259 0.000 1.051 109 R CB 0.214 30.348 30.300 -0.277 0.000 1.652 109 R HN 0.279 nan 8.270 nan 0.000 0.517 110 E N 1.221 121.145 120.200 -0.461 0.000 2.492 110 E HA -0.161 4.194 4.350 0.009 0.000 0.266 110 E C 0.624 176.870 176.600 -0.591 0.000 1.047 110 E CA 0.247 56.282 56.400 -0.609 0.000 0.968 110 E CB 0.358 29.387 29.700 -1.117 0.000 0.960 110 E HN 0.447 nan 8.360 nan 0.000 0.452 111 E N 1.438 121.399 120.200 -0.398 0.000 2.097 111 E HA -0.227 4.128 4.350 0.009 0.000 0.196 111 E C 1.392 177.855 176.600 -0.228 0.000 1.000 111 E CA 1.682 57.941 56.400 -0.234 0.000 0.804 111 E CB -0.244 29.398 29.700 -0.097 0.000 0.740 111 E HN 0.653 nan 8.360 nan 0.000 0.454 112 F N -0.735 119.135 119.950 -0.133 0.000 2.494 112 F HA 0.115 4.641 4.527 -0.000 0.000 0.298 112 F C 1.649 177.253 175.800 -0.327 0.000 1.106 112 F CA 0.657 58.566 58.000 -0.152 0.000 1.452 112 F CB -0.324 38.622 39.000 -0.089 0.000 1.085 112 F HN -0.105 nan 8.300 nan 0.000 0.569 113 R N 0.418 120.556 120.500 -0.603 0.000 2.308 113 R HA 0.147 4.492 4.340 0.009 0.000 0.202 113 R C 1.785 177.765 176.300 -0.533 0.000 0.898 113 R CA 0.068 55.609 56.100 -0.932 0.000 1.046 113 R CB 0.014 29.867 30.300 -0.746 0.000 1.026 113 R HN 0.309 nan 8.270 nan 0.000 0.512 114 K N 0.837 121.049 120.400 -0.313 0.000 2.062 114 K HA -0.080 4.245 4.320 0.009 0.000 0.205 114 K C 0.758 177.299 176.600 -0.099 0.000 1.051 114 K CA 0.638 56.817 56.287 -0.181 0.000 0.941 114 K CB -0.237 32.170 32.500 -0.156 0.000 0.719 114 K HN -0.017 nan 8.250 nan 0.000 0.440 115 N N 1.248 119.893 118.700 -0.092 0.000 2.454 115 N HA -0.075 4.670 4.740 0.009 0.000 0.260 115 N C -1.243 174.276 175.510 0.014 0.000 1.218 115 N CA 0.341 53.333 53.050 -0.096 0.000 0.904 115 N CB 0.736 39.108 38.487 -0.191 0.000 1.065 115 N HN -0.114 nan 8.380 nan 0.000 0.462 116 S N 3.587 119.267 115.700 -0.032 0.000 2.664 116 S HA 0.268 4.744 4.470 0.009 0.000 0.262 116 S C 0.279 174.891 174.600 0.019 0.000 1.229 116 S CA -0.655 57.565 58.200 0.032 0.000 1.151 116 S CB -0.235 63.025 63.200 0.100 0.000 1.054 116 S HN 0.549 nan 8.310 nan 0.000 0.483 117 Y N 2.722 123.080 120.300 0.097 0.000 2.081 117 Y HA -0.204 4.350 4.550 0.006 0.000 0.280 117 Y C 3.080 179.018 175.900 0.062 0.000 1.163 117 Y CA 2.251 60.394 58.100 0.071 0.000 1.135 117 Y CB -1.149 37.350 38.460 0.066 0.000 0.970 117 Y HN 0.776 nan 8.280 nan 0.000 0.498 118 T N -3.188 111.513 114.554 0.245 0.000 2.746 118 T HA -0.135 4.220 4.350 0.009 0.000 0.267 118 T C 2.343 177.115 174.700 0.120 0.000 1.039 118 T CA 1.307 63.501 62.100 0.156 0.000 1.142 118 T CB -1.195 67.755 68.868 0.136 0.000 0.866 118 T HN 0.369 nan 8.240 nan 0.000 0.444 119 G N 1.136 110.012 108.800 0.126 0.000 2.432 119 G HA2 0.096 4.061 3.960 0.009 0.000 0.219 119 G HA3 0.096 4.061 3.960 0.009 0.000 0.219 119 G C 1.876 176.826 174.900 0.083 0.000 1.135 119 G CA 0.724 45.888 45.100 0.107 0.000 0.767 119 G HN 0.762 nan 8.290 nan 0.000 0.550 120 A N 0.890 123.764 122.820 0.090 0.000 1.969 120 A HA 0.402 4.727 4.320 0.009 0.000 0.218 120 A C 2.659 180.286 177.584 0.072 0.000 1.169 120 A CA 1.874 53.958 52.037 0.077 0.000 0.635 120 A CB -0.434 18.620 19.000 0.092 0.000 0.810 120 A HN 0.680 nan 8.150 nan 0.000 0.445 121 A N -1.390 121.478 122.820 0.081 0.000 2.119 121 A HA 0.174 4.500 4.320 0.009 0.000 0.216 121 A C 1.135 178.746 177.584 0.046 0.000 1.152 121 A CA 0.565 52.639 52.037 0.062 0.000 0.708 121 A CB -0.749 18.289 19.000 0.064 0.000 0.805 121 A HN 0.500 nan 8.150 nan 0.000 0.460 122 C N -1.262 118.066 119.300 0.047 0.000 2.520 122 C HA 0.485 4.951 4.460 0.009 0.000 0.376 122 C C 2.338 177.344 174.990 0.027 0.000 1.268 122 C CA -0.092 58.945 59.018 0.032 0.000 2.414 122 C CB 0.607 28.363 27.740 0.028 0.000 2.521 122 C HN 0.597 nan 8.230 nan 0.000 0.618 123 G N 0.605 109.416 108.800 0.018 0.000 2.422 123 G HA2 0.365 4.330 3.960 0.009 0.000 0.218 123 G HA3 0.365 4.330 3.960 0.009 0.000 0.218 123 G C 0.585 175.494 174.900 0.014 0.000 1.146 123 G CA 1.115 46.223 45.100 0.014 0.000 0.769 123 G HN 1.139 nan 8.290 nan 0.000 0.547 124 G N -2.208 106.600 108.800 0.013 0.000 2.677 124 G HA2 0.517 4.482 3.960 0.009 0.000 0.291 124 G HA3 0.517 4.482 3.960 0.009 0.000 0.291 124 G C -2.103 172.806 174.900 0.016 0.000 1.435 124 G CA -0.321 44.787 45.100 0.014 0.000 0.826 124 G HN 0.503 nan 8.290 nan 0.000 0.491 125 V N 0.458 120.390 119.914 0.029 0.000 2.760 125 V HA 0.609 4.734 4.120 0.009 0.000 0.309 125 V C -0.670 175.462 176.094 0.064 0.000 1.077 125 V CA -0.587 61.742 62.300 0.047 0.000 0.910 125 V CB 1.847 33.722 31.823 0.088 0.000 1.008 125 V HN 0.700 nan 8.190 nan 0.000 0.424 126 I N 5.545 126.151 120.570 0.060 0.000 2.466 126 I HA 0.661 4.837 4.170 0.009 0.000 0.289 126 I C -0.360 175.860 176.117 0.171 0.000 1.026 126 I CA -0.393 60.977 61.300 0.117 0.000 1.078 126 I CB 1.740 39.752 38.000 0.021 0.000 1.249 126 I HN 0.731 nan 8.210 nan 0.000 0.429 127 M N 3.861 123.595 119.600 0.223 0.000 2.446 127 M HA 0.787 5.272 4.480 0.009 0.000 0.294 127 M C 0.207 176.463 176.300 -0.073 0.000 1.158 127 M CA -0.395 54.988 55.300 0.137 0.000 0.899 127 M CB 2.325 34.987 32.600 0.103 0.000 1.687 127 M HN 0.698 nan 8.290 nan 0.000 0.455 128 G N 1.800 110.544 108.800 -0.094 0.000 2.131 128 G HA2 -0.211 3.754 3.960 0.009 0.000 0.223 128 G HA3 -0.211 3.754 3.960 0.009 0.000 0.223 128 G C -0.433 174.231 174.900 -0.393 0.000 0.990 128 G CA 0.254 45.188 45.100 -0.278 0.000 0.671 128 G HN 0.757 nan 8.290 nan 0.000 0.521 129 F N 1.344 121.286 119.950 -0.012 0.000 2.668 129 F HA 0.468 5.001 4.527 0.009 0.000 0.301 129 F C 1.874 177.679 175.800 0.009 0.000 1.106 129 F CA 0.536 58.530 58.000 -0.010 0.000 1.289 129 F CB 0.506 39.494 39.000 -0.020 0.000 1.006 129 F HN 0.677 nan 8.300 nan 0.000 0.535 130 G N 1.745 110.629 108.800 0.139 0.000 2.578 130 G HA2 -0.314 3.651 3.960 0.009 0.000 0.275 130 G HA3 -0.314 3.651 3.960 0.009 0.000 0.275 130 G C -1.684 173.334 174.900 0.196 0.000 1.271 130 G CA -0.191 44.990 45.100 0.135 0.000 0.941 130 G HN 0.191 nan 8.290 nan 0.000 0.564 131 P HA -0.024 nan 4.420 nan 0.000 0.219 131 P C 2.184 179.620 177.300 0.226 0.000 1.146 131 P CA 1.278 64.518 63.100 0.233 0.000 0.808 131 P CB -0.044 31.708 31.700 0.086 0.000 0.779 132 L N -0.077 121.228 121.223 0.138 0.000 2.127 132 L HA -0.080 4.265 4.340 0.009 0.000 0.211 132 L C 2.173 179.043 176.870 0.000 0.000 1.089 132 L CA 2.259 57.133 54.840 0.058 0.000 0.757 132 L CB -1.652 40.443 42.059 0.060 0.000 0.899 132 L HN -0.035 nan 8.230 nan 0.000 0.434 133 G N -1.391 107.449 108.800 0.066 0.000 2.469 133 G HA2 -0.351 3.614 3.960 0.009 0.000 0.220 133 G HA3 -0.351 3.614 3.960 0.009 0.000 0.220 133 G C 1.346 176.158 174.900 -0.148 0.000 1.136 133 G CA 1.269 46.338 45.100 -0.051 0.000 0.759 133 G HN 0.537 nan 8.290 nan 0.000 0.562 134 Y N 1.082 121.351 120.300 -0.051 0.000 2.200 134 Y HA -0.076 4.479 4.550 0.009 0.000 0.290 134 Y C 2.861 178.669 175.900 -0.153 0.000 1.137 134 Y CA 1.322 59.389 58.100 -0.054 0.000 1.163 134 Y CB -0.138 38.330 38.460 0.012 0.000 0.988 134 Y HN 0.116 nan 8.280 nan 0.000 0.518 135 N N -0.154 118.473 118.700 -0.121 0.000 2.188 135 N HA -0.154 4.591 4.740 0.009 0.000 0.184 135 N C 1.730 176.892 175.510 -0.580 0.000 1.018 135 N CA 1.495 54.205 53.050 -0.568 0.000 0.858 135 N CB -0.444 37.549 38.487 -0.823 0.000 0.989 135 N HN 0.399 nan 8.380 nan 0.000 0.426 136 M N 0.431 119.812 119.600 -0.365 0.000 2.159 136 M HA -0.080 4.405 4.480 0.009 0.000 0.263 136 M C 2.181 178.362 176.300 -0.198 0.000 1.063 136 M CA 1.430 56.554 55.300 -0.293 0.000 1.110 136 M CB -0.222 32.175 32.600 -0.338 0.000 1.374 136 M HN 0.139 nan 8.290 nan 0.000 0.411 137 A N 0.514 123.236 122.820 -0.164 0.000 1.873 137 A HA -0.114 4.211 4.320 0.009 0.000 0.215 137 A C 2.134 179.687 177.584 -0.052 0.000 1.186 137 A CA 1.311 53.291 52.037 -0.095 0.000 0.616 137 A CB -0.904 18.047 19.000 -0.082 0.000 0.823 137 A HN 0.423 nan 8.150 nan 0.000 0.442 138 L N -0.989 120.199 121.223 -0.059 0.000 1.990 138 L HA -0.284 4.061 4.340 0.009 0.000 0.213 138 L C 2.881 179.788 176.870 0.062 0.000 1.072 138 L CA 2.193 57.041 54.840 0.014 0.000 0.755 138 L CB -0.449 41.629 42.059 0.031 0.000 0.889 138 L HN 0.658 nan 8.230 nan 0.000 0.432 139 M N -0.384 119.232 119.600 0.026 0.000 2.073 139 M HA -0.286 4.199 4.480 0.009 0.000 0.258 139 M C 2.277 178.613 176.300 0.060 0.000 1.070 139 M CA 2.444 57.819 55.300 0.124 0.000 1.103 139 M CB -0.229 32.430 32.600 0.099 0.000 1.321 139 M HN 0.258 nan 8.290 nan 0.000 0.405 140 A N 0.214 123.038 122.820 0.007 0.000 1.898 140 A HA -0.197 4.128 4.320 0.009 0.000 0.216 140 A C 2.094 179.688 177.584 0.017 0.000 1.181 140 A CA 1.918 53.957 52.037 0.002 0.000 0.620 140 A CB -0.759 18.228 19.000 -0.023 0.000 0.819 140 A HN 0.699 nan 8.150 nan 0.000 0.442 141 M N -0.014 119.599 119.600 0.021 0.000 2.065 141 M HA -0.107 4.379 4.480 0.009 0.000 0.259 141 M C 1.931 178.255 176.300 0.041 0.000 1.069 141 M CA 1.942 57.260 55.300 0.029 0.000 1.110 141 M CB -0.799 31.820 32.600 0.032 0.000 1.328 141 M HN 0.105 nan 8.290 nan 0.000 0.405 142 V N 1.035 120.984 119.914 0.058 0.000 2.332 142 V HA -0.318 3.808 4.120 0.009 0.000 0.248 142 V C 2.342 178.465 176.094 0.048 0.000 1.055 142 V CA 2.166 64.502 62.300 0.061 0.000 1.038 142 V CB -1.030 30.844 31.823 0.085 0.000 0.651 142 V HN 0.565 nan 8.190 nan 0.000 0.450 143 N N -0.353 118.374 118.700 0.044 0.000 2.216 143 N HA -0.036 4.709 4.740 0.009 0.000 0.183 143 N C 1.824 177.350 175.510 0.027 0.000 1.017 143 N CA 1.431 54.501 53.050 0.034 0.000 0.861 143 N CB -0.035 38.470 38.487 0.029 0.000 0.986 143 N HN 0.428 nan 8.380 nan 0.000 0.428 144 I N 1.154 121.739 120.570 0.025 0.000 2.286 144 I HA -0.203 3.972 4.170 0.009 0.000 0.245 144 I C 2.170 178.304 176.117 0.028 0.000 1.104 144 I CA 0.687 62.000 61.300 0.020 0.000 1.397 144 I CB -0.047 37.962 38.000 0.016 0.000 1.072 144 I HN 0.065 nan 8.210 nan 0.000 0.417 145 L N 0.290 121.534 121.223 0.033 0.000 2.027 145 L HA -0.169 4.176 4.340 0.009 0.000 0.206 145 L C 2.911 179.805 176.870 0.041 0.000 1.074 145 L CA 1.260 56.123 54.840 0.038 0.000 0.745 145 L CB -0.852 41.230 42.059 0.038 0.000 0.898 145 L HN 0.220 nan 8.230 nan 0.000 0.433 146 A N 0.086 122.929 122.820 0.038 0.000 1.915 146 A HA -0.331 3.994 4.320 0.009 0.000 0.220 146 A C 2.227 179.839 177.584 0.047 0.000 1.198 146 A CA 2.447 54.508 52.037 0.039 0.000 0.647 146 A CB -0.662 18.359 19.000 0.034 0.000 0.825 146 A HN 0.499 nan 8.150 nan 0.000 0.456 147 E N -1.321 118.906 120.200 0.044 0.000 2.208 147 E HA -0.050 4.305 4.350 0.009 0.000 0.193 147 E C 2.042 178.689 176.600 0.079 0.000 0.988 147 E CA 0.732 57.163 56.400 0.050 0.000 0.828 147 E CB -0.132 29.582 29.700 0.023 0.000 0.763 147 E HN 0.679 nan 8.360 nan 0.000 0.478 148 M N 0.062 119.705 119.600 0.072 0.000 2.132 148 M HA -0.136 4.349 4.480 0.009 0.000 0.263 148 M C 1.883 178.258 176.300 0.126 0.000 1.065 148 M CA 1.501 56.861 55.300 0.100 0.000 1.122 148 M CB 0.116 32.758 32.600 0.070 0.000 1.365 148 M HN -0.060 nan 8.290 nan 0.000 0.411 149 K N -0.288 120.164 120.400 0.087 0.000 2.243 149 K HA 0.111 4.436 4.320 0.009 0.000 0.201 149 K C 2.019 178.660 176.600 0.068 0.000 1.051 149 K CA 0.821 57.147 56.287 0.065 0.000 0.970 149 K CB -0.086 32.439 32.500 0.042 0.000 0.755 149 K HN 0.217 nan 8.250 nan 0.000 0.465 150 A N 1.532 124.404 122.820 0.088 0.000 1.865 150 A HA -0.201 4.124 4.320 0.009 0.000 0.217 150 A C 1.996 179.656 177.584 0.128 0.000 1.191 150 A CA 1.323 53.414 52.037 0.091 0.000 0.623 150 A CB -0.855 18.202 19.000 0.094 0.000 0.826 150 A HN 0.359 nan 8.150 nan 0.000 0.444 151 F N 0.492 120.446 119.950 0.005 0.000 2.171 151 F HA -0.245 4.287 4.527 0.009 0.000 0.300 151 F C 2.626 178.428 175.800 0.004 0.000 1.090 151 F CA 2.006 60.009 58.000 0.005 0.000 1.293 151 F CB -0.107 38.896 39.000 0.006 0.000 1.013 151 F HN 0.419 nan 8.300 nan 0.000 0.486 152 Q N 1.245 121.013 119.800 -0.053 0.000 2.047 152 Q HA -0.260 4.086 4.340 0.009 0.000 0.211 152 Q C 0.489 176.385 176.000 -0.174 0.000 1.005 152 Q CA 1.981 57.706 55.803 -0.131 0.000 0.866 152 Q CB -0.584 28.136 28.738 -0.029 0.000 0.938 152 Q HN 0.555 nan 8.270 nan 0.000 0.414 153 E N 0.000 120.140 120.200 -0.100 0.000 2.725 153 E HA 0.000 4.355 4.350 0.009 0.000 0.291 153 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 153 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440