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 1xiq_1_F DATA FIRST_RESID 1 DATA SEQUENCE MEKSFIMIKP DGVQRGLVGT IIKRFEKKGY KLIAIKMLNP TEEILKEHYK DATA SEQUENCE ELSDQPFFKN LVAYISKGPV VAMVWEGVDM VKQGRKLIGE TNPLTSNTGT DATA SEQUENCE IRGDFCLEVS KNVIHGSDSV ASANKEINIW FKAEELTQWK HHMKEWICS 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 E N 1.932 122.151 120.200 0.031 0.000 2.366 2 E HA 0.227 4.579 4.350 0.004 0.000 0.266 2 E C -1.076 175.535 176.600 0.018 0.000 1.015 2 E CA 0.399 56.815 56.400 0.028 0.000 0.906 2 E CB 0.661 30.380 29.700 0.033 0.000 0.979 2 E HN 0.367 nan 8.360 nan 0.000 0.443 3 K N 1.865 122.280 120.400 0.024 0.000 2.207 3 K HA 0.385 4.707 4.320 0.004 0.000 0.255 3 K C -0.938 175.696 176.600 0.057 0.000 0.941 3 K CA -0.537 55.768 56.287 0.030 0.000 0.825 3 K CB 2.098 34.614 32.500 0.027 0.000 1.119 3 K HN 0.255 nan 8.250 nan 0.000 0.430 4 S N 1.873 117.618 115.700 0.075 0.000 2.570 4 S HA 0.530 5.002 4.470 0.004 0.000 0.286 4 S C -1.708 173.016 174.600 0.206 0.000 1.099 4 S CA -0.761 57.514 58.200 0.124 0.000 0.913 4 S CB 0.560 63.799 63.200 0.065 0.000 1.085 4 S HN 0.455 nan 8.310 nan 0.000 0.480 5 F N 4.473 124.490 119.950 0.112 0.000 2.391 5 F HA 0.708 5.238 4.527 0.004 0.000 0.359 5 F C -1.159 174.726 175.800 0.141 0.000 1.122 5 F CA -0.773 57.309 58.000 0.138 0.000 1.120 5 F CB 0.335 39.447 39.000 0.188 0.000 1.142 5 F HN 0.395 nan 8.300 nan 0.000 0.483 6 I N 7.673 127.937 120.570 -0.511 0.000 2.406 6 I HA 0.408 4.580 4.170 0.004 0.000 0.290 6 I C -0.585 175.074 176.117 -0.762 0.000 0.999 6 I CA -0.395 60.587 61.300 -0.530 0.000 1.124 6 I CB 1.779 39.535 38.000 -0.407 0.000 1.289 6 I HN 0.642 nan 8.210 nan 0.000 0.441 7 M N 7.653 126.859 119.600 -0.657 0.000 2.151 7 M HA 0.540 5.022 4.480 0.004 0.000 0.290 7 M C -1.491 174.658 176.300 -0.252 0.000 0.965 7 M CA -0.564 54.388 55.300 -0.580 0.000 0.930 7 M CB 1.447 33.556 32.600 -0.818 0.000 1.560 7 M HN 0.417 nan 8.290 nan 0.000 0.438 8 I N 5.583 126.048 120.570 -0.176 0.000 2.436 8 I HA 0.088 4.260 4.170 0.004 0.000 0.289 8 I C 0.378 176.448 176.117 -0.077 0.000 1.083 8 I CA -0.024 61.227 61.300 -0.080 0.000 1.372 8 I CB 0.506 38.477 38.000 -0.048 0.000 1.408 8 I HN 0.621 nan 8.210 nan 0.000 0.516 9 K N 7.677 128.060 120.400 -0.028 0.000 2.187 9 K HA 0.100 4.422 4.320 0.004 0.000 0.247 9 K C -1.529 175.054 176.600 -0.028 0.000 1.019 9 K CA -0.996 55.278 56.287 -0.022 0.000 0.893 9 K CB 0.056 32.594 32.500 0.063 0.000 1.025 9 K HN 0.242 nan 8.250 nan 0.000 0.500 10 P HA -0.238 nan 4.420 nan 0.000 0.216 10 P C 0.573 177.897 177.300 0.041 0.000 1.153 10 P CA 1.497 64.562 63.100 -0.060 0.000 0.858 10 P CB 0.032 31.616 31.700 -0.193 0.000 0.789 11 D N -0.927 119.546 120.400 0.123 0.000 2.219 11 D HA -0.099 4.543 4.640 0.004 0.000 0.205 11 D C 2.111 178.448 176.300 0.062 0.000 0.970 11 D CA 1.568 55.644 54.000 0.126 0.000 0.851 11 D CB -1.390 39.515 40.800 0.176 0.000 0.943 11 D HN 0.153 nan 8.370 nan 0.000 0.488 12 G N 1.011 109.838 108.800 0.045 0.000 2.418 12 G HA2 -0.173 3.789 3.960 0.004 0.000 0.217 12 G HA3 -0.173 3.789 3.960 0.004 0.000 0.217 12 G C 1.881 176.772 174.900 -0.015 0.000 1.158 12 G CA 1.266 46.371 45.100 0.009 0.000 0.771 12 G HN 0.321 nan 8.290 nan 0.000 0.545 13 V N 0.304 120.213 119.914 -0.008 0.000 2.453 13 V HA -0.132 3.990 4.120 0.004 0.000 0.247 13 V C 2.873 178.962 176.094 -0.009 0.000 1.048 13 V CA 1.471 63.763 62.300 -0.014 0.000 1.049 13 V CB -0.381 31.433 31.823 -0.015 0.000 0.672 13 V HN 0.224 nan 8.190 nan 0.000 0.457 14 Q N 0.644 120.448 119.800 0.007 0.000 2.084 14 Q HA -0.109 4.233 4.340 0.004 0.000 0.202 14 Q C 2.276 178.275 176.000 -0.001 0.000 0.978 14 Q CA 1.463 57.274 55.803 0.013 0.000 0.844 14 Q CB -0.301 28.460 28.738 0.039 0.000 0.898 14 Q HN 0.601 nan 8.270 nan 0.000 0.426 15 R N -0.436 120.057 120.500 -0.013 0.000 2.310 15 R HA 0.149 4.491 4.340 0.004 0.000 0.202 15 R C 0.639 176.897 176.300 -0.069 0.000 0.933 15 R CA 0.470 56.548 56.100 -0.036 0.000 1.054 15 R CB 0.140 30.413 30.300 -0.044 0.000 0.985 15 R HN 0.284 nan 8.270 nan 0.000 0.489 16 G N 1.624 110.390 108.800 -0.056 0.000 2.333 16 G HA2 -0.246 3.716 3.960 0.004 0.000 0.296 16 G HA3 -0.246 3.716 3.960 0.004 0.000 0.296 16 G C 0.247 175.085 174.900 -0.103 0.000 1.059 16 G CA -0.071 44.992 45.100 -0.062 0.000 1.050 16 G HN 0.338 nan 8.290 nan 0.000 0.508 17 L N -0.496 120.656 121.223 -0.117 0.000 2.728 17 L HA 0.169 4.512 4.340 0.004 0.000 0.238 17 L C 2.437 179.262 176.870 -0.075 0.000 1.143 17 L CA -0.266 54.471 54.840 -0.173 0.000 0.937 17 L CB 0.445 42.346 42.059 -0.262 0.000 1.225 17 L HN 0.258 nan 8.230 nan 0.000 0.507 18 V N 0.572 120.464 119.914 -0.036 0.000 2.237 18 V HA -0.224 3.899 4.120 0.004 0.000 0.245 18 V C 2.591 178.705 176.094 0.033 0.000 1.046 18 V CA 2.404 64.706 62.300 0.003 0.000 1.007 18 V CB -1.016 30.808 31.823 0.002 0.000 0.638 18 V HN 0.585 nan 8.190 nan 0.000 0.445 19 G N -0.594 108.219 108.800 0.022 0.000 2.514 19 G HA2 -0.306 3.656 3.960 0.004 0.000 0.217 19 G HA3 -0.306 3.656 3.960 0.004 0.000 0.217 19 G C 1.689 176.626 174.900 0.062 0.000 1.198 19 G CA 1.755 46.882 45.100 0.044 0.000 0.780 19 G HN 0.445 nan 8.290 nan 0.000 0.565 20 T N 1.320 115.891 114.554 0.028 0.000 2.624 20 T HA -0.196 4.156 4.350 0.004 0.000 0.268 20 T C 2.383 177.146 174.700 0.104 0.000 1.041 20 T CA 1.538 63.666 62.100 0.047 0.000 1.159 20 T CB -0.265 68.577 68.868 -0.043 0.000 0.863 20 T HN 0.239 nan 8.240 nan 0.000 0.434 21 I N 0.286 120.920 120.570 0.106 0.000 2.127 21 I HA -0.158 4.014 4.170 0.004 0.000 0.241 21 I C 2.261 178.545 176.117 0.278 0.000 1.075 21 I CA 1.364 62.782 61.300 0.196 0.000 1.334 21 I CB -0.365 37.736 38.000 0.170 0.000 1.040 21 I HN 0.241 nan 8.210 nan 0.000 0.405 22 I N 0.095 120.801 120.570 0.227 0.000 2.127 22 I HA -0.352 3.821 4.170 0.004 0.000 0.241 22 I C 2.606 178.880 176.117 0.262 0.000 1.075 22 I CA 1.400 62.882 61.300 0.303 0.000 1.334 22 I CB -0.570 37.618 38.000 0.312 0.000 1.040 22 I HN 0.181 nan 8.210 nan 0.000 0.405 23 K N 0.814 121.324 120.400 0.185 0.000 2.107 23 K HA -0.253 4.069 4.320 0.004 0.000 0.211 23 K C 2.290 178.947 176.600 0.095 0.000 1.049 23 K CA 1.771 58.141 56.287 0.138 0.000 0.927 23 K CB -0.182 32.377 32.500 0.098 0.000 0.714 23 K HN 0.318 nan 8.250 nan 0.000 0.452 24 R N -0.843 119.697 120.500 0.067 0.000 2.096 24 R HA -0.114 4.228 4.340 0.004 0.000 0.235 24 R C 2.371 178.562 176.300 -0.181 0.000 1.127 24 R CA 1.427 57.487 56.100 -0.066 0.000 0.968 24 R CB -0.297 29.934 30.300 -0.115 0.000 0.861 24 R HN 0.201 nan 8.270 nan 0.000 0.440 25 F N 1.099 120.913 119.950 -0.227 0.000 2.234 25 F HA -0.055 4.474 4.527 0.003 0.000 0.296 25 F C 2.354 178.032 175.800 -0.203 0.000 1.089 25 F CA 1.047 58.782 58.000 -0.443 0.000 1.343 25 F CB -0.089 38.128 39.000 -1.305 0.000 1.040 25 F HN 0.019 nan 8.300 nan 0.000 0.498 26 E N 0.343 120.643 120.200 0.168 0.000 2.051 26 E HA -0.209 4.143 4.350 0.004 0.000 0.192 26 E C 2.020 178.727 176.600 0.179 0.000 0.991 26 E CA 1.125 57.708 56.400 0.305 0.000 0.799 26 E CB -0.220 29.663 29.700 0.305 0.000 0.748 26 E HN 0.351 nan 8.360 nan 0.000 0.449 27 K N 0.785 121.236 120.400 0.085 0.000 2.283 27 K HA -0.110 4.213 4.320 0.004 0.000 0.202 27 K C 1.980 178.566 176.600 -0.023 0.000 1.048 27 K CA 0.656 56.965 56.287 0.037 0.000 0.948 27 K CB -0.021 32.487 32.500 0.014 0.000 0.742 27 K HN -0.126 nan 8.250 nan 0.000 0.458 28 K N 0.349 120.702 120.400 -0.078 0.000 2.365 28 K HA -0.077 4.245 4.320 0.004 0.000 0.199 28 K C 0.798 177.233 176.600 -0.276 0.000 1.045 28 K CA 1.041 57.208 56.287 -0.201 0.000 0.962 28 K CB -0.042 32.298 32.500 -0.266 0.000 0.759 28 K HN 0.297 nan 8.250 nan 0.000 0.469 29 G N -1.149 107.594 108.800 -0.095 0.000 2.134 29 G HA2 -0.238 3.724 3.960 0.004 0.000 0.209 29 G HA3 -0.238 3.724 3.960 0.004 0.000 0.209 29 G C -0.487 174.453 174.900 0.066 0.000 0.993 29 G CA -0.000 45.092 45.100 -0.014 0.000 0.669 29 G HN 0.153 nan 8.290 nan 0.000 0.519 30 Y N -0.084 120.385 120.300 0.282 0.000 2.374 30 Y HA 0.648 5.200 4.550 0.003 0.000 0.322 30 Y C 0.795 177.019 175.900 0.540 0.000 1.275 30 Y CA -1.276 57.052 58.100 0.381 0.000 1.307 30 Y CB 1.109 39.793 38.460 0.373 0.000 1.282 30 Y HN 0.106 nan 8.280 nan 0.000 0.509 31 K N 2.401 123.219 120.400 0.696 0.000 2.389 31 K HA 0.404 4.726 4.320 0.004 0.000 0.261 31 K C -1.494 175.211 176.600 0.176 0.000 1.014 31 K CA -0.765 55.734 56.287 0.353 0.000 0.920 31 K CB 0.440 32.983 32.500 0.071 0.000 1.149 31 K HN 0.542 nan 8.250 nan 0.000 0.444 32 L N 7.059 128.166 121.223 -0.194 0.000 2.418 32 L HA 0.224 4.566 4.340 0.004 0.000 0.274 32 L C 0.309 177.045 176.870 -0.222 0.000 1.135 32 L CA 0.609 54.908 54.840 -0.901 0.000 0.870 32 L CB 0.466 41.776 42.059 -1.247 0.000 1.154 32 L HN 0.832 nan 8.230 nan 0.000 0.462 33 I N 2.162 122.560 120.570 -0.288 0.000 4.456 33 I HA 0.690 4.862 4.170 0.004 0.000 0.329 33 I C 0.387 176.377 176.117 -0.212 0.000 1.313 33 I CA 0.086 61.343 61.300 -0.071 0.000 1.205 33 I CB 0.344 38.315 38.000 -0.048 0.000 1.179 33 I HN 0.604 nan 8.210 nan 0.000 0.419 34 A N 1.600 124.187 122.820 -0.388 0.000 2.566 34 A HA 0.829 5.151 4.320 0.004 0.000 0.297 34 A C -1.454 175.954 177.584 -0.294 0.000 1.059 34 A CA -0.403 51.392 52.037 -0.404 0.000 0.691 34 A CB 1.877 20.398 19.000 -0.799 0.000 1.282 34 A HN 0.322 nan 8.150 nan 0.000 0.401 35 I N 1.474 122.034 120.570 -0.017 0.000 2.722 35 I HA 0.707 4.879 4.170 0.004 0.000 0.292 35 I C -1.403 174.832 176.117 0.197 0.000 1.267 35 I CA -0.482 60.882 61.300 0.107 0.000 1.036 35 I CB 2.116 40.087 38.000 -0.048 0.000 1.281 35 I HN 0.908 nan 8.210 nan 0.000 0.423 36 K N 6.903 127.416 120.400 0.188 0.000 2.562 36 K HA 0.496 4.818 4.320 0.004 0.000 0.267 36 K C -2.074 174.539 176.600 0.023 0.000 0.938 36 K CA -0.893 55.447 56.287 0.088 0.000 0.840 36 K CB 2.108 34.655 32.500 0.080 0.000 1.390 36 K HN 0.632 nan 8.250 nan 0.000 0.428 37 M N 5.372 124.976 119.600 0.008 0.000 2.268 37 M HA 0.536 5.018 4.480 0.004 0.000 0.344 37 M C -1.574 174.723 176.300 -0.005 0.000 1.106 37 M CA -0.941 54.355 55.300 -0.007 0.000 1.010 37 M CB 1.010 33.606 32.600 -0.007 0.000 1.649 37 M HN 0.807 nan 8.290 nan 0.000 0.443 38 L N 2.374 123.596 121.223 -0.001 0.000 2.518 38 L HA 0.621 4.964 4.340 0.004 0.000 0.257 38 L C -1.487 175.394 176.870 0.018 0.000 0.980 38 L CA -1.028 53.819 54.840 0.012 0.000 0.837 38 L CB 2.175 44.254 42.059 0.033 0.000 1.410 38 L HN 0.553 nan 8.230 nan 0.000 0.410 39 N N 2.253 120.958 118.700 0.008 0.000 2.500 39 N HA 0.379 5.121 4.740 0.004 0.000 0.236 39 N C -2.485 173.033 175.510 0.012 0.000 1.022 39 N CA -1.093 51.960 53.050 0.005 0.000 0.935 39 N CB 1.186 39.667 38.487 -0.009 0.000 1.147 39 N HN 0.498 nan 8.380 nan 0.000 0.512 40 P HA 0.019 nan 4.420 nan 0.000 0.267 40 P C 0.067 177.344 177.300 -0.038 0.000 1.205 40 P CA -0.007 63.118 63.100 0.042 0.000 0.765 40 P CB 0.377 32.202 31.700 0.209 0.000 0.828 41 T N -0.281 114.212 114.554 -0.101 0.000 2.913 41 T HA 0.104 4.456 4.350 0.004 0.000 0.297 41 T C 1.251 175.884 174.700 -0.111 0.000 1.029 41 T CA -0.686 61.354 62.100 -0.099 0.000 1.104 41 T CB 0.798 69.599 68.868 -0.111 0.000 0.964 41 T HN 0.361 nan 8.240 nan 0.000 0.532 42 E N 1.051 121.200 120.200 -0.085 0.000 2.114 42 E HA -0.252 4.100 4.350 0.004 0.000 0.199 42 E C 1.913 178.455 176.600 -0.096 0.000 1.008 42 E CA 1.497 57.848 56.400 -0.083 0.000 0.810 42 E CB -0.088 29.566 29.700 -0.077 0.000 0.739 42 E HN 0.768 nan 8.360 nan 0.000 0.456 43 E N 0.493 120.626 120.200 -0.111 0.000 2.033 43 E HA -0.204 4.148 4.350 0.004 0.000 0.199 43 E C 2.313 178.807 176.600 -0.176 0.000 1.011 43 E CA 1.114 57.440 56.400 -0.122 0.000 0.815 43 E CB -0.229 29.397 29.700 -0.123 0.000 0.755 43 E HN 0.268 nan 8.360 nan 0.000 0.451 44 I N 0.913 121.315 120.570 -0.281 0.000 2.163 44 I HA -0.308 3.865 4.170 0.004 0.000 0.243 44 I C 2.552 178.445 176.117 -0.374 0.000 1.085 44 I CA 0.972 61.981 61.300 -0.485 0.000 1.347 44 I CB -0.245 37.259 38.000 -0.826 0.000 1.044 44 I HN 0.109 nan 8.210 nan 0.000 0.408 45 L N 0.259 121.355 121.223 -0.212 0.000 2.191 45 L HA -0.197 4.145 4.340 0.004 0.000 0.212 45 L C 2.453 179.419 176.870 0.159 0.000 1.103 45 L CA 1.286 56.145 54.840 0.032 0.000 0.769 45 L CB -0.391 41.737 42.059 0.115 0.000 0.908 45 L HN 0.191 nan 8.230 nan 0.000 0.438 46 K N -0.355 120.080 120.400 0.057 0.000 2.103 46 K HA -0.153 4.169 4.320 0.004 0.000 0.204 46 K C 1.981 178.675 176.600 0.157 0.000 1.052 46 K CA 1.028 57.395 56.287 0.133 0.000 0.945 46 K CB 0.099 32.628 32.500 0.049 0.000 0.722 46 K HN 0.241 nan 8.250 nan 0.000 0.443 47 E N -0.557 119.664 120.200 0.035 0.000 2.076 47 E HA -0.174 4.178 4.350 0.004 0.000 0.190 47 E C 1.843 178.454 176.600 0.018 0.000 0.979 47 E CA 0.822 57.222 56.400 0.001 0.000 0.807 47 E CB 0.057 29.706 29.700 -0.086 0.000 0.761 47 E HN 0.296 nan 8.360 nan 0.000 0.454 48 H N -1.100 117.901 119.070 -0.116 0.000 2.387 48 H HA -0.137 4.421 4.556 0.004 0.000 0.299 48 H C 0.288 175.558 175.328 -0.097 0.000 1.090 48 H CA 1.466 57.434 56.048 -0.133 0.000 1.332 48 H CB 0.128 29.797 29.762 -0.155 0.000 1.386 48 H HN 0.127 nan 8.280 nan 0.000 0.516 49 Y N 0.519 120.930 120.300 0.184 0.000 2.801 49 Y HA 0.237 4.789 4.550 0.003 0.000 0.318 49 Y C 1.625 177.637 175.900 0.188 0.000 1.073 49 Y CA -0.473 57.752 58.100 0.209 0.000 1.360 49 Y CB 0.082 38.823 38.460 0.468 0.000 1.220 49 Y HN 0.159 nan 8.280 nan 0.000 0.536 50 K N 0.426 120.944 120.400 0.197 0.000 2.148 50 K HA -0.200 4.122 4.320 0.004 0.000 0.204 50 K C 1.678 178.279 176.600 0.000 0.000 1.050 50 K CA 1.437 57.791 56.287 0.111 0.000 0.942 50 K CB 0.253 32.790 32.500 0.063 0.000 0.724 50 K HN 0.406 nan 8.250 nan 0.000 0.446 51 E N -0.000 120.204 120.200 0.007 0.000 2.268 51 E HA -0.106 4.246 4.350 0.004 0.000 0.195 51 E C 0.615 177.153 176.600 -0.104 0.000 0.995 51 E CA 0.491 56.874 56.400 -0.029 0.000 0.836 51 E CB 0.234 29.941 29.700 0.011 0.000 0.763 51 E HN 0.117 nan 8.360 nan 0.000 0.491 52 L N 0.276 121.392 121.223 -0.178 0.000 2.783 52 L HA 0.142 4.484 4.340 0.004 0.000 0.236 52 L C 1.104 177.407 176.870 -0.945 0.000 1.225 52 L CA 0.186 54.818 54.840 -0.347 0.000 1.026 52 L CB 0.619 42.584 42.059 -0.157 0.000 1.314 52 L HN -0.039 nan 8.230 nan 0.000 0.489 53 S N -1.401 113.814 115.700 -0.809 0.000 2.489 53 S HA -0.063 4.410 4.470 0.004 0.000 0.228 53 S C 0.953 175.340 174.600 -0.356 0.000 0.995 53 S CA 0.469 58.184 58.200 -0.808 0.000 0.934 53 S CB -0.104 62.909 63.200 -0.311 0.000 0.771 53 S HN 0.423 nan 8.310 nan 0.000 0.522 54 D N 1.678 121.932 120.400 -0.243 0.000 3.060 54 D HA 0.179 4.821 4.640 0.004 0.000 0.245 54 D C -0.035 176.215 176.300 -0.082 0.000 1.274 54 D CA 0.083 54.015 54.000 -0.113 0.000 0.864 54 D CB 0.164 40.921 40.800 -0.072 0.000 1.073 54 D HN 0.124 nan 8.370 nan 0.000 0.473 55 Q N -0.047 119.703 119.800 -0.084 0.000 2.331 55 Q HA 0.244 4.586 4.340 0.004 0.000 0.272 55 Q C -1.995 174.065 176.000 0.100 0.000 1.062 55 Q CA -1.874 53.929 55.803 0.001 0.000 0.806 55 Q CB 2.087 30.820 28.738 -0.009 0.000 1.312 55 Q HN 0.019 nan 8.270 nan 0.000 0.431 56 P HA -0.080 nan 4.420 nan 0.000 0.215 56 P C -0.216 177.355 177.300 0.453 0.000 1.157 56 P CA 1.222 64.467 63.100 0.241 0.000 0.874 56 P CB 0.157 31.963 31.700 0.177 0.000 0.790 57 F N -1.080 118.915 119.950 0.075 0.000 2.309 57 F HA 0.255 4.784 4.527 0.003 0.000 0.366 57 F C 0.951 176.853 175.800 0.170 0.000 1.104 57 F CA -0.901 57.154 58.000 0.091 0.000 1.179 57 F CB -0.206 38.824 39.000 0.050 0.000 1.437 57 F HN -0.150 nan 8.300 nan 0.000 0.528 58 F N 1.747 121.713 119.950 0.027 0.000 2.640 58 F HA 0.210 4.739 4.527 0.003 0.000 0.285 58 F C 1.822 177.592 175.800 -0.051 0.000 1.031 58 F CA 0.538 58.532 58.000 -0.011 0.000 1.240 58 F CB 0.178 39.183 39.000 0.009 0.000 1.011 58 F HN 0.077 nan 8.300 nan 0.000 0.656 59 K N 0.405 120.707 120.400 -0.163 0.000 2.211 59 K HA -0.082 4.240 4.320 0.004 0.000 0.203 59 K C 1.044 177.505 176.600 -0.232 0.000 1.050 59 K CA 1.216 57.348 56.287 -0.258 0.000 0.945 59 K CB -0.205 32.177 32.500 -0.196 0.000 0.732 59 K HN 0.252 nan 8.250 nan 0.000 0.451 60 N N 0.748 119.316 118.700 -0.219 0.000 2.395 60 N HA -0.050 4.692 4.740 0.004 0.000 0.175 60 N C 1.513 177.014 175.510 -0.015 0.000 1.029 60 N CA 0.198 53.169 53.050 -0.131 0.000 0.897 60 N CB -0.002 38.381 38.487 -0.173 0.000 0.991 60 N HN 0.003 nan 8.380 nan 0.000 0.441 61 L N 0.892 122.105 121.223 -0.017 0.000 2.027 61 L HA -0.036 4.306 4.340 0.004 0.000 0.206 61 L C 1.777 178.636 176.870 -0.019 0.000 1.074 61 L CA 1.276 56.127 54.840 0.019 0.000 0.745 61 L CB -0.663 41.385 42.059 -0.018 0.000 0.898 61 L HN 0.135 nan 8.230 nan 0.000 0.433 62 V N -2.392 117.426 119.914 -0.161 0.000 3.383 62 V HA 0.101 4.224 4.120 0.004 0.000 0.272 62 V C 1.867 177.931 176.094 -0.050 0.000 1.181 62 V CA 1.242 63.479 62.300 -0.105 0.000 1.171 62 V CB -1.344 30.309 31.823 -0.283 0.000 0.800 62 V HN 0.446 nan 8.190 nan 0.000 0.515 63 A N -1.256 121.550 122.820 -0.024 0.000 2.108 63 A HA 0.230 4.553 4.320 0.004 0.000 0.206 63 A C 1.864 179.500 177.584 0.087 0.000 1.212 63 A CA 0.640 52.679 52.037 0.004 0.000 0.843 63 A CB -0.455 18.529 19.000 -0.027 0.000 0.902 63 A HN 0.622 nan 8.150 nan 0.000 0.477 64 Y N 1.072 121.372 120.300 -0.001 0.000 2.130 64 Y HA -0.015 4.537 4.550 0.003 0.000 0.287 64 Y C 1.788 177.718 175.900 0.050 0.000 1.124 64 Y CA 1.531 59.647 58.100 0.026 0.000 1.118 64 Y CB -0.479 38.003 38.460 0.037 0.000 0.994 64 Y HN 0.203 nan 8.280 nan 0.000 0.497 65 I N -0.532 119.886 120.570 -0.254 0.000 2.286 65 I HA -0.284 3.888 4.170 0.004 0.000 0.248 65 I C 2.685 178.739 176.117 -0.104 0.000 1.115 65 I CA 1.624 62.758 61.300 -0.277 0.000 1.392 65 I CB -0.603 37.399 38.000 0.003 0.000 1.065 65 I HN 0.219 nan 8.210 nan 0.000 0.418 66 S N 0.245 115.929 115.700 -0.027 0.000 2.419 66 S HA -0.191 4.281 4.470 0.004 0.000 0.235 66 S C 2.027 176.612 174.600 -0.024 0.000 1.019 66 S CA 1.404 59.595 58.200 -0.014 0.000 0.982 66 S CB -0.057 63.136 63.200 -0.013 0.000 0.789 66 S HN 0.296 nan 8.310 nan 0.000 0.490 67 K N 0.375 120.758 120.400 -0.028 0.000 2.019 67 K HA 0.103 4.425 4.320 0.004 0.000 0.209 67 K C 1.313 177.895 176.600 -0.029 0.000 1.032 67 K CA 0.711 56.995 56.287 -0.006 0.000 0.947 67 K CB -0.974 31.556 32.500 0.049 0.000 0.757 67 K HN 0.362 nan 8.250 nan 0.000 0.444 68 G N 2.584 111.343 108.800 -0.069 0.000 2.750 68 G HA2 0.055 4.017 3.960 0.004 0.000 0.250 68 G HA3 0.055 4.017 3.960 0.004 0.000 0.250 68 G C -2.463 172.394 174.900 -0.071 0.000 1.230 68 G CA -0.721 44.340 45.100 -0.065 0.000 0.883 68 G HN 0.218 nan 8.290 nan 0.000 0.573 69 P HA 0.419 nan 4.420 nan 0.000 0.281 69 P C -0.876 176.389 177.300 -0.058 0.000 1.249 69 P CA -0.422 62.655 63.100 -0.039 0.000 0.810 69 P CB 1.955 33.641 31.700 -0.023 0.000 1.008 70 V N 2.393 122.275 119.914 -0.053 0.000 2.760 70 V HA 0.237 4.360 4.120 0.004 0.000 0.309 70 V C -0.379 175.665 176.094 -0.082 0.000 1.077 70 V CA -0.797 61.453 62.300 -0.084 0.000 0.910 70 V CB 2.700 34.461 31.823 -0.102 0.000 1.008 70 V HN 0.213 nan 8.190 nan 0.000 0.424 71 V N 4.752 124.607 119.914 -0.099 0.000 2.311 71 V HA 0.660 4.782 4.120 0.004 0.000 0.275 71 V C 0.484 176.503 176.094 -0.125 0.000 1.022 71 V CA -0.467 61.788 62.300 -0.076 0.000 0.830 71 V CB 1.329 33.128 31.823 -0.039 0.000 1.012 71 V HN 0.967 nan 8.190 nan 0.000 0.452 72 A N 6.926 129.685 122.820 -0.102 0.000 2.331 72 A HA 0.920 5.242 4.320 0.004 0.000 0.283 72 A C -0.333 177.394 177.584 0.237 0.000 1.142 72 A CA -0.271 51.724 52.037 -0.071 0.000 0.812 72 A CB 0.630 19.540 19.000 -0.150 0.000 1.074 72 A HN 0.802 nan 8.150 nan 0.000 0.497 73 M N 1.484 121.194 119.600 0.183 0.000 2.575 73 M HA 0.488 4.970 4.480 0.004 0.000 0.284 73 M C -1.324 175.021 176.300 0.074 0.000 1.253 73 M CA -0.545 54.826 55.300 0.118 0.000 0.861 73 M CB 2.688 35.280 32.600 -0.013 0.000 1.733 73 M HN 0.319 nan 8.290 nan 0.000 0.462 74 V N 0.943 120.698 119.914 -0.265 0.000 2.487 74 V HA 0.520 4.642 4.120 0.004 0.000 0.298 74 V C -1.659 174.227 176.094 -0.346 0.000 1.028 74 V CA -0.510 61.668 62.300 -0.203 0.000 0.860 74 V CB 1.631 33.256 31.823 -0.329 0.000 0.991 74 V HN 0.795 nan 8.190 nan 0.000 0.427 75 W N 2.008 123.224 121.300 -0.141 0.000 2.689 75 W HA 0.697 5.359 4.660 0.003 0.000 0.340 75 W C 0.083 176.532 176.519 -0.116 0.000 1.060 75 W CA -0.405 56.868 57.345 -0.119 0.000 1.218 75 W CB 1.520 30.877 29.460 -0.172 0.000 1.410 75 W HN 0.463 nan 8.180 nan 0.000 0.528 76 E N 0.990 121.281 120.200 0.151 0.000 2.256 76 E HA 0.719 5.072 4.350 0.004 0.000 0.267 76 E C -0.187 176.502 176.600 0.148 0.000 0.892 76 E CA -0.682 55.761 56.400 0.073 0.000 0.775 76 E CB 2.021 31.734 29.700 0.021 0.000 1.207 76 E HN 0.672 nan 8.360 nan 0.000 0.420 77 G N 0.642 109.515 108.800 0.122 0.000 2.350 77 G HA2 0.034 3.996 3.960 0.004 0.000 0.305 77 G HA3 0.034 3.996 3.960 0.004 0.000 0.305 77 G C -1.290 173.760 174.900 0.250 0.000 1.479 77 G CA -0.583 44.697 45.100 0.299 0.000 0.949 77 G HN 0.495 nan 8.290 nan 0.000 0.651 78 V N 0.615 120.698 119.914 0.282 0.000 2.617 78 V HA 0.402 4.524 4.120 0.004 0.000 0.304 78 V C 1.166 177.392 176.094 0.220 0.000 1.040 78 V CA 2.028 64.439 62.300 0.185 0.000 1.149 78 V CB 0.658 32.555 31.823 0.123 0.000 0.914 78 V HN 1.700 nan 8.190 nan 0.000 0.487 79 D N 4.165 124.642 120.400 0.128 0.000 2.689 79 D HA -0.246 4.396 4.640 0.004 0.000 0.237 79 D C 0.696 177.058 176.300 0.103 0.000 1.148 79 D CA 1.233 55.297 54.000 0.107 0.000 0.656 79 D CB -0.635 40.229 40.800 0.106 0.000 1.050 79 D HN 0.704 nan 8.370 nan 0.000 0.426 80 M N -0.485 119.124 119.600 0.015 0.000 2.099 80 M HA -0.041 4.441 4.480 0.004 0.000 0.262 80 M C 1.851 178.100 176.300 -0.084 0.000 1.067 80 M CA 1.596 56.790 55.300 -0.178 0.000 1.124 80 M CB -0.407 32.069 32.600 -0.207 0.000 1.353 80 M HN 0.174 nan 8.290 nan 0.000 0.410 81 V N 0.339 120.246 119.914 -0.010 0.000 2.261 81 V HA -0.285 3.838 4.120 0.004 0.000 0.246 81 V C 2.584 178.690 176.094 0.020 0.000 1.047 81 V CA 1.964 64.274 62.300 0.016 0.000 1.015 81 V CB -0.925 30.919 31.823 0.035 0.000 0.642 81 V HN 0.469 nan 8.190 nan 0.000 0.446 82 K N -0.530 119.888 120.400 0.029 0.000 2.057 82 K HA -0.171 4.151 4.320 0.004 0.000 0.206 82 K C 2.267 178.886 176.600 0.033 0.000 1.050 82 K CA 1.320 57.625 56.287 0.030 0.000 0.935 82 K CB -0.130 32.390 32.500 0.033 0.000 0.715 82 K HN 0.386 nan 8.250 nan 0.000 0.439 83 Q N -0.557 119.280 119.800 0.062 0.000 2.119 83 Q HA -0.052 4.290 4.340 0.004 0.000 0.201 83 Q C 2.064 178.092 176.000 0.046 0.000 0.972 83 Q CA 1.373 57.230 55.803 0.090 0.000 0.847 83 Q CB -0.468 28.422 28.738 0.253 0.000 0.903 83 Q HN 0.461 nan 8.270 nan 0.000 0.433 84 G N 0.756 109.584 108.800 0.046 0.000 2.421 84 G HA2 -0.266 3.696 3.960 0.004 0.000 0.216 84 G HA3 -0.266 3.696 3.960 0.004 0.000 0.216 84 G C 1.618 176.540 174.900 0.037 0.000 1.171 84 G CA 0.441 45.595 45.100 0.091 0.000 0.775 84 G HN 0.240 nan 8.290 nan 0.000 0.543 85 R N 0.144 120.652 120.500 0.013 0.000 2.091 85 R HA -0.066 4.277 4.340 0.004 0.000 0.238 85 R C 2.575 178.864 176.300 -0.017 0.000 1.136 85 R CA 1.607 57.703 56.100 -0.006 0.000 0.959 85 R CB -0.229 30.069 30.300 -0.004 0.000 0.856 85 R HN 0.341 nan 8.270 nan 0.000 0.437 86 K N 0.372 120.758 120.400 -0.022 0.000 2.057 86 K HA -0.141 4.181 4.320 0.004 0.000 0.206 86 K C 1.963 178.519 176.600 -0.074 0.000 1.050 86 K CA 1.053 57.318 56.287 -0.038 0.000 0.935 86 K CB -0.011 32.472 32.500 -0.028 0.000 0.715 86 K HN 0.006 nan 8.250 nan 0.000 0.439 87 L N 0.936 122.086 121.223 -0.122 0.000 2.141 87 L HA -0.080 4.262 4.340 0.004 0.000 0.209 87 L C 1.962 178.741 176.870 -0.151 0.000 1.094 87 L CA 1.219 55.928 54.840 -0.220 0.000 0.763 87 L CB -0.085 41.678 42.059 -0.494 0.000 0.908 87 L HN 0.240 nan 8.230 nan 0.000 0.437 88 I N -1.649 118.879 120.570 -0.070 0.000 2.235 88 I HA 0.101 4.273 4.170 0.004 0.000 0.241 88 I C 1.270 177.382 176.117 -0.009 0.000 1.085 88 I CA 0.756 62.054 61.300 -0.004 0.000 1.378 88 I CB -0.351 37.667 38.000 0.030 0.000 1.076 88 I HN 0.373 nan 8.210 nan 0.000 0.415 89 G N 0.656 109.445 108.800 -0.019 0.000 2.498 89 G HA2 -0.116 3.846 3.960 0.004 0.000 0.651 89 G HA3 -0.116 3.846 3.960 0.004 0.000 0.651 89 G C -0.598 174.300 174.900 -0.002 0.000 1.284 89 G CA -0.889 44.202 45.100 -0.016 0.000 0.950 89 G HN 0.050 nan 8.290 nan 0.000 0.511 90 E N -0.404 119.796 120.200 -0.000 0.000 2.442 90 E HA 0.238 4.590 4.350 0.004 0.000 0.260 90 E C 2.011 178.625 176.600 0.022 0.000 1.148 90 E CA 0.628 57.033 56.400 0.009 0.000 0.976 90 E CB 0.134 29.838 29.700 0.007 0.000 0.967 90 E HN 0.581 nan 8.360 nan 0.000 0.454 91 T N 0.507 115.080 114.554 0.031 0.000 2.746 91 T HA -0.194 4.158 4.350 0.004 0.000 0.267 91 T C 0.959 175.688 174.700 0.047 0.000 1.039 91 T CA 1.323 63.451 62.100 0.048 0.000 1.142 91 T CB -0.163 68.738 68.868 0.055 0.000 0.866 91 T HN 0.351 nan 8.240 nan 0.000 0.444 92 N N 2.513 121.233 118.700 0.035 0.000 2.406 92 N HA 0.176 4.919 4.740 0.004 0.000 0.251 92 N C -2.374 173.151 175.510 0.024 0.000 1.069 92 N CA -2.239 50.829 53.050 0.030 0.000 0.947 92 N CB 1.517 40.017 38.487 0.022 0.000 1.111 92 N HN -0.092 nan 8.380 nan 0.000 0.497 93 P HA -0.066 nan 4.420 nan 0.000 0.234 93 P C 0.816 178.121 177.300 0.009 0.000 1.167 93 P CA 0.412 63.525 63.100 0.022 0.000 0.763 93 P CB 0.287 32.009 31.700 0.037 0.000 0.835 94 L N -0.721 120.507 121.223 0.010 0.000 2.131 94 L HA -0.017 4.325 4.340 0.004 0.000 0.206 94 L C 2.004 178.873 176.870 -0.002 0.000 1.087 94 L CA 2.087 56.929 54.840 0.003 0.000 0.767 94 L CB -2.174 39.888 42.059 0.005 0.000 0.917 94 L HN 0.097 nan 8.230 nan 0.000 0.441 95 T N -3.840 110.714 114.554 0.000 0.000 3.081 95 T HA 0.085 4.437 4.350 0.004 0.000 0.250 95 T C 0.930 175.626 174.700 -0.007 0.000 1.100 95 T CA 0.216 62.314 62.100 -0.003 0.000 1.038 95 T CB -0.351 68.517 68.868 0.001 0.000 0.962 95 T HN 0.282 nan 8.240 nan 0.000 0.516 96 S N 2.561 118.257 115.700 -0.008 0.000 2.548 96 S HA 0.269 4.741 4.470 0.004 0.000 0.277 96 S C 0.069 174.652 174.600 -0.028 0.000 1.315 96 S CA -1.036 57.155 58.200 -0.015 0.000 1.050 96 S CB 0.291 63.484 63.200 -0.010 0.000 0.918 96 S HN 0.357 nan 8.310 nan 0.000 0.497 97 N N 2.508 121.188 118.700 -0.034 0.000 2.453 97 N HA 0.093 4.835 4.740 0.004 0.000 0.253 97 N C 0.209 175.682 175.510 -0.062 0.000 1.252 97 N CA 0.088 53.112 53.050 -0.043 0.000 0.917 97 N CB 0.334 38.796 38.487 -0.042 0.000 1.117 97 N HN 0.840 nan 8.380 nan 0.000 0.442 98 T N -1.777 112.737 114.554 -0.067 0.000 2.926 98 T HA 0.402 4.754 4.350 0.004 0.000 0.307 98 T C 1.389 176.030 174.700 -0.098 0.000 1.059 98 T CA 0.084 62.129 62.100 -0.092 0.000 1.122 98 T CB 1.190 70.008 68.868 -0.083 0.000 0.972 98 T HN 0.781 nan 8.240 nan 0.000 0.545 99 G N 1.601 110.322 108.800 -0.132 0.000 2.284 99 G HA2 -0.232 3.731 3.960 0.004 0.000 0.216 99 G HA3 -0.232 3.731 3.960 0.004 0.000 0.216 99 G C 0.387 175.203 174.900 -0.140 0.000 1.009 99 G CA 0.094 45.118 45.100 -0.126 0.000 0.625 99 G HN 1.367 nan 8.290 nan 0.000 0.501 100 T N -0.311 114.166 114.554 -0.129 0.000 2.882 100 T HA 0.682 5.034 4.350 0.004 0.000 0.287 100 T C 1.775 176.397 174.700 -0.129 0.000 1.014 100 T CA 0.005 62.036 62.100 -0.114 0.000 1.049 100 T CB 1.564 70.385 68.868 -0.078 0.000 1.001 100 T HN 0.284 nan 8.240 nan 0.000 0.525 101 I N 0.685 121.224 120.570 -0.052 0.000 2.099 101 I HA -0.187 3.985 4.170 0.004 0.000 0.239 101 I C 3.139 179.298 176.117 0.070 0.000 1.066 101 I CA 1.509 62.853 61.300 0.074 0.000 1.324 101 I CB -0.345 37.747 38.000 0.154 0.000 1.037 101 I HN 0.682 nan 8.210 nan 0.000 0.401 102 R N 0.406 120.935 120.500 0.049 0.000 2.115 102 R HA -0.090 4.252 4.340 0.004 0.000 0.230 102 R C 2.243 178.543 176.300 0.000 0.000 1.111 102 R CA 1.365 57.498 56.100 0.055 0.000 0.976 102 R CB -0.556 29.772 30.300 0.047 0.000 0.870 102 R HN 0.478 nan 8.270 nan 0.000 0.445 103 G N -0.030 108.735 108.800 -0.058 0.000 2.712 103 G HA2 -0.138 3.824 3.960 0.004 0.000 0.212 103 G HA3 -0.138 3.824 3.960 0.004 0.000 0.212 103 G C 0.609 175.413 174.900 -0.161 0.000 1.142 103 G CA 0.261 45.311 45.100 -0.085 0.000 0.789 103 G HN 0.174 nan 8.290 nan 0.000 0.535 104 D N -0.572 119.644 120.400 -0.306 0.000 2.338 104 D HA 0.140 4.782 4.640 0.004 0.000 0.208 104 D C 1.135 177.089 176.300 -0.577 0.000 0.997 104 D CA 0.304 53.949 54.000 -0.591 0.000 0.880 104 D CB 0.194 40.344 40.800 -1.082 0.000 0.980 104 D HN 0.314 nan 8.370 nan 0.000 0.509 105 F N -0.350 119.605 119.950 0.009 0.000 2.789 105 F HA 0.259 4.787 4.527 0.002 0.000 0.320 105 F C 0.533 176.345 175.800 0.021 0.000 1.079 105 F CA -0.699 57.310 58.000 0.016 0.000 1.205 105 F CB 0.277 39.289 39.000 0.020 0.000 1.046 105 F HN -0.158 nan 8.300 nan 0.000 0.586 106 C N 0.621 120.018 119.300 0.162 0.000 2.562 106 C HA 0.608 5.070 4.460 0.004 0.000 0.332 106 C C 1.418 176.449 174.990 0.068 0.000 1.201 106 C CA -0.548 58.540 59.018 0.116 0.000 1.803 106 C CB 1.576 29.385 27.740 0.114 0.000 2.328 106 C HN 0.325 nan 8.230 nan 0.000 0.500 107 L N -0.036 121.223 121.223 0.060 0.000 2.694 107 L HA 0.328 4.670 4.340 0.004 0.000 0.228 107 L C 0.652 177.543 176.870 0.035 0.000 1.048 107 L CA 0.562 55.426 54.840 0.040 0.000 0.887 107 L CB 0.142 42.222 42.059 0.036 0.000 1.265 107 L HN 0.680 nan 8.230 nan 0.000 0.492 108 E N 0.252 120.476 120.200 0.041 0.000 2.238 108 E HA 0.139 4.491 4.350 0.004 0.000 0.267 108 E C 0.375 177.004 176.600 0.048 0.000 0.887 108 E CA -0.238 56.183 56.400 0.035 0.000 0.769 108 E CB 3.177 32.892 29.700 0.024 0.000 1.187 108 E HN -0.046 nan 8.360 nan 0.000 0.416 109 V N 2.200 122.140 119.914 0.045 0.000 2.913 109 V HA -0.124 3.998 4.120 0.004 0.000 0.260 109 V C 1.602 177.742 176.094 0.076 0.000 1.098 109 V CA 2.310 64.647 62.300 0.061 0.000 1.121 109 V CB 0.183 32.039 31.823 0.054 0.000 0.714 109 V HN 0.607 nan 8.190 nan 0.000 0.487 110 S N -0.095 115.639 115.700 0.057 0.000 2.402 110 S HA 0.032 4.504 4.470 0.004 0.000 0.229 110 S C 1.032 175.684 174.600 0.086 0.000 1.021 110 S CA 0.828 59.061 58.200 0.055 0.000 0.974 110 S CB -0.195 63.006 63.200 0.001 0.000 0.800 110 S HN 0.667 nan 8.310 nan 0.000 0.484 111 K N 2.844 123.293 120.400 0.083 0.000 2.679 111 K HA 0.220 4.542 4.320 0.004 0.000 0.188 111 K C -0.722 175.949 176.600 0.118 0.000 1.055 111 K CA -0.161 56.194 56.287 0.114 0.000 1.006 111 K CB 0.041 32.587 32.500 0.076 0.000 1.317 111 K HN 0.541 nan 8.250 nan 0.000 0.584 112 N N 0.831 119.613 118.700 0.136 0.000 2.389 112 N HA -0.009 4.733 4.740 0.004 0.000 0.260 112 N C 1.046 176.634 175.510 0.130 0.000 1.191 112 N CA 0.185 53.310 53.050 0.124 0.000 0.885 112 N CB 0.186 38.739 38.487 0.111 0.000 1.162 112 N HN 0.091 nan 8.380 nan 0.000 0.512 113 V N -2.217 117.776 119.914 0.131 0.000 0.739 113 V HA -0.349 3.773 4.120 0.004 0.000 0.060 113 V C 0.268 176.416 176.094 0.090 0.000 2.496 113 V CA 1.967 64.331 62.300 0.106 0.000 3.534 113 V CB -1.804 30.075 31.823 0.093 0.000 1.205 113 V HN 0.502 nan 8.190 nan 0.000 1.061 114 I N -0.434 120.199 120.570 0.105 0.000 2.865 114 I HA 0.773 4.945 4.170 0.004 0.000 0.302 114 I C -0.529 175.661 176.117 0.121 0.000 1.140 114 I CA -0.789 60.560 61.300 0.082 0.000 1.021 114 I CB 2.165 40.212 38.000 0.079 0.000 1.233 114 I HN 0.563 nan 8.210 nan 0.000 0.427 115 H N 4.626 123.686 119.070 -0.017 0.000 2.492 115 H HA 0.786 5.344 4.556 0.003 0.000 0.345 115 H C -0.714 174.589 175.328 -0.042 0.000 1.136 115 H CA -0.301 55.758 56.048 0.019 0.000 1.202 115 H CB 1.882 31.685 29.762 0.068 0.000 1.524 115 H HN 0.676 nan 8.280 nan 0.000 0.506 116 G N 2.137 110.534 108.800 -0.672 0.000 2.571 116 G HA2 0.383 4.345 3.960 0.004 0.000 0.304 116 G HA3 0.383 4.345 3.960 0.004 0.000 0.304 116 G C -1.071 173.462 174.900 -0.611 0.000 1.314 116 G CA -0.900 43.925 45.100 -0.459 0.000 0.975 116 G HN 0.697 nan 8.290 nan 0.000 0.485 117 S N 0.636 116.252 115.700 -0.139 0.000 2.562 117 S HA 0.112 4.584 4.470 0.004 0.000 0.281 117 S C 0.960 175.568 174.600 0.014 0.000 1.333 117 S CA -0.138 58.110 58.200 0.080 0.000 1.052 117 S CB 1.249 64.575 63.200 0.210 0.000 0.884 117 S HN 0.764 nan 8.310 nan 0.000 0.506 118 D N 0.739 121.170 120.400 0.051 0.000 2.271 118 D HA -0.002 4.640 4.640 0.004 0.000 0.206 118 D C 0.711 177.038 176.300 0.044 0.000 0.967 118 D CA 0.315 54.336 54.000 0.035 0.000 0.867 118 D CB -0.031 40.797 40.800 0.048 0.000 0.960 118 D HN 0.496 nan 8.370 nan 0.000 0.509 119 S N -0.986 114.750 115.700 0.060 0.000 2.618 119 S HA 0.380 4.852 4.470 0.004 0.000 0.277 119 S C 0.841 175.479 174.600 0.063 0.000 1.138 119 S CA -0.709 57.523 58.200 0.053 0.000 0.844 119 S CB 2.007 65.235 63.200 0.048 0.000 1.127 119 S HN -0.172 nan 8.310 nan 0.000 0.474 120 V N 1.405 121.351 119.914 0.052 0.000 2.332 120 V HA -0.167 3.955 4.120 0.004 0.000 0.248 120 V C 2.965 179.093 176.094 0.058 0.000 1.055 120 V CA 2.645 64.977 62.300 0.054 0.000 1.038 120 V CB -1.600 30.248 31.823 0.042 0.000 0.651 120 V HN 1.017 nan 8.190 nan 0.000 0.450 121 A N -1.079 121.771 122.820 0.051 0.000 1.930 121 A HA -0.198 4.124 4.320 0.004 0.000 0.217 121 A C 2.509 180.129 177.584 0.060 0.000 1.175 121 A CA 2.099 54.165 52.037 0.048 0.000 0.627 121 A CB -0.670 18.353 19.000 0.038 0.000 0.815 121 A HN 0.460 nan 8.150 nan 0.000 0.443 122 S N -0.641 115.102 115.700 0.072 0.000 2.382 122 S HA -0.004 4.468 4.470 0.004 0.000 0.228 122 S C 2.263 176.941 174.600 0.130 0.000 1.027 122 S CA 1.155 59.411 58.200 0.093 0.000 0.991 122 S CB -0.373 62.890 63.200 0.105 0.000 0.823 122 S HN 0.765 nan 8.310 nan 0.000 0.469 123 A N 2.405 125.308 122.820 0.138 0.000 1.858 123 A HA -0.141 4.181 4.320 0.004 0.000 0.216 123 A C 1.944 179.616 177.584 0.145 0.000 1.190 123 A CA 1.684 53.827 52.037 0.176 0.000 0.617 123 A CB -0.866 18.221 19.000 0.145 0.000 0.827 123 A HN 0.476 nan 8.150 nan 0.000 0.443 124 N N -0.200 118.559 118.700 0.099 0.000 2.149 124 N HA -0.163 4.579 4.740 0.004 0.000 0.188 124 N C 1.686 177.236 175.510 0.067 0.000 1.019 124 N CA 1.563 54.659 53.050 0.076 0.000 0.857 124 N CB -0.329 38.190 38.487 0.054 0.000 0.997 124 N HN 0.680 nan 8.380 nan 0.000 0.426 125 K N 1.252 121.691 120.400 0.064 0.000 2.025 125 K HA -0.099 4.223 4.320 0.004 0.000 0.207 125 K C 1.645 178.275 176.600 0.050 0.000 1.049 125 K CA 1.207 57.521 56.287 0.046 0.000 0.933 125 K CB 0.012 32.535 32.500 0.039 0.000 0.714 125 K HN 0.127 nan 8.250 nan 0.000 0.438 126 E N 0.523 120.776 120.200 0.088 0.000 2.077 126 E HA -0.168 4.184 4.350 0.004 0.000 0.193 126 E C 2.029 178.627 176.600 -0.003 0.000 0.989 126 E CA 1.477 57.926 56.400 0.082 0.000 0.800 126 E CB -0.067 29.745 29.700 0.188 0.000 0.746 126 E HN 0.321 nan 8.360 nan 0.000 0.452 127 I N 1.348 121.964 120.570 0.077 0.000 2.163 127 I HA -0.318 3.854 4.170 0.004 0.000 0.243 127 I C 2.092 178.308 176.117 0.166 0.000 1.085 127 I CA 1.046 62.443 61.300 0.162 0.000 1.347 127 I CB -0.320 37.769 38.000 0.148 0.000 1.044 127 I HN 0.165 nan 8.210 nan 0.000 0.408 128 N N 0.591 119.341 118.700 0.083 0.000 2.166 128 N HA -0.181 4.561 4.740 0.004 0.000 0.186 128 N C 1.964 177.470 175.510 -0.007 0.000 1.019 128 N CA 1.423 54.502 53.050 0.048 0.000 0.856 128 N CB -0.063 38.438 38.487 0.022 0.000 0.993 128 N HN 0.327 nan 8.380 nan 0.000 0.426 129 I N -0.712 119.817 120.570 -0.069 0.000 2.500 129 I HA -0.074 4.099 4.170 0.004 0.000 0.252 129 I C 1.490 177.372 176.117 -0.391 0.000 1.142 129 I CA 1.141 62.301 61.300 -0.234 0.000 1.451 129 I CB -0.107 37.718 38.000 -0.292 0.000 1.093 129 I HN 0.084 nan 8.210 nan 0.000 0.430 130 W N -0.467 120.662 121.300 -0.285 0.000 2.576 130 W HA 0.220 4.882 4.660 0.005 0.000 0.275 130 W C 0.487 176.716 176.519 -0.484 0.000 1.241 130 W CA 0.121 57.196 57.345 -0.451 0.000 1.328 130 W CB -0.016 29.021 29.460 -0.704 0.000 1.092 130 W HN -0.123 nan 8.180 nan 0.000 0.586 131 F N 0.385 120.386 119.950 0.085 0.000 2.561 131 F HA 0.386 4.915 4.527 0.003 0.000 0.321 131 F C 0.333 176.142 175.800 0.014 0.000 1.065 131 F CA -1.469 56.569 58.000 0.062 0.000 0.934 131 F CB 1.205 40.249 39.000 0.074 0.000 1.215 131 F HN -0.558 nan 8.300 nan 0.000 0.471 132 K N 0.667 121.196 120.400 0.216 0.000 2.098 132 K HA 0.560 4.882 4.320 0.004 0.000 0.261 132 K C 0.634 177.304 176.600 0.118 0.000 0.987 132 K CA -0.273 56.083 56.287 0.116 0.000 0.916 132 K CB 1.382 33.924 32.500 0.070 0.000 1.039 132 K HN 0.737 nan 8.250 nan 0.000 0.455 133 A N 2.300 125.162 122.820 0.069 0.000 1.940 133 A HA -0.235 4.088 4.320 0.004 0.000 0.219 133 A C 1.932 179.541 177.584 0.040 0.000 1.176 133 A CA 1.956 54.021 52.037 0.047 0.000 0.631 133 A CB -0.677 18.341 19.000 0.030 0.000 0.814 133 A HN 0.940 nan 8.150 nan 0.000 0.446 134 E N 0.001 120.227 120.200 0.043 0.000 2.204 134 E HA -0.222 4.130 4.350 0.004 0.000 0.195 134 E C 1.604 178.231 176.600 0.045 0.000 0.990 134 E CA 1.410 57.833 56.400 0.037 0.000 0.821 134 E CB -0.347 29.372 29.700 0.032 0.000 0.750 134 E HN 0.747 nan 8.360 nan 0.000 0.477 135 E N 0.301 120.547 120.200 0.076 0.000 2.152 135 E HA -0.020 4.333 4.350 0.004 0.000 0.192 135 E C -0.059 176.550 176.600 0.016 0.000 0.983 135 E CA 0.018 56.477 56.400 0.098 0.000 0.818 135 E CB 0.106 29.959 29.700 0.256 0.000 0.758 135 E HN 0.144 nan 8.360 nan 0.000 0.467 136 L N 2.534 123.740 121.223 -0.027 0.000 2.638 136 L HA -0.015 4.327 4.340 0.004 0.000 0.273 136 L C 0.142 176.998 176.870 -0.023 0.000 1.147 136 L CA 0.666 55.454 54.840 -0.087 0.000 0.941 136 L CB 0.120 42.133 42.059 -0.077 0.000 1.251 136 L HN -0.008 nan 8.230 nan 0.000 0.479 137 T N 1.093 115.643 114.554 -0.006 0.000 2.806 137 T HA 0.411 4.764 4.350 0.004 0.000 0.290 137 T C -0.189 174.606 174.700 0.158 0.000 0.966 137 T CA -0.889 61.249 62.100 0.063 0.000 1.060 137 T CB 1.279 70.168 68.868 0.035 0.000 0.927 137 T HN 0.449 nan 8.240 nan 0.000 0.485 138 Q N 3.657 123.537 119.800 0.134 0.000 2.296 138 Q HA 0.504 4.846 4.340 0.004 0.000 0.257 138 Q C -1.093 175.062 176.000 0.257 0.000 0.942 138 Q CA -0.574 55.307 55.803 0.129 0.000 0.939 138 Q CB 0.626 29.399 28.738 0.058 0.000 1.198 138 Q HN 0.847 nan 8.270 nan 0.000 0.429 139 W N 2.370 123.662 121.300 -0.013 0.000 3.167 139 W HA 0.531 5.193 4.660 0.004 0.000 0.324 139 W C -1.661 174.883 176.519 0.041 0.000 1.230 139 W CA -1.197 56.151 57.345 0.006 0.000 1.184 139 W CB 0.625 30.078 29.460 -0.013 0.000 1.414 139 W HN 0.459 nan 8.180 nan 0.000 0.551 140 K N 2.327 122.816 120.400 0.149 0.000 2.285 140 K HA 0.130 4.453 4.320 0.004 0.000 0.286 140 K C -0.205 176.447 176.600 0.085 0.000 1.072 140 K CA -0.322 55.984 56.287 0.032 0.000 0.913 140 K CB 0.165 32.734 32.500 0.115 0.000 1.067 140 K HN 0.533 nan 8.250 nan 0.000 0.479 141 H N 2.375 121.237 119.070 -0.348 0.000 2.878 141 H HA -0.027 4.531 4.556 0.003 0.000 0.290 141 H C 0.782 176.163 175.328 0.089 0.000 1.065 141 H CA -0.157 55.766 56.048 -0.207 0.000 1.477 141 H CB 0.600 30.126 29.762 -0.392 0.000 1.484 141 H HN 0.769 nan 8.280 nan 0.000 0.504 142 H N 3.969 123.233 119.070 0.323 0.000 2.387 142 H HA -0.125 4.433 4.556 0.003 0.000 0.299 142 H C 1.529 176.873 175.328 0.027 0.000 1.090 142 H CA 1.785 57.931 56.048 0.163 0.000 1.332 142 H CB 0.376 30.267 29.762 0.216 0.000 1.386 142 H HN 0.627 nan 8.280 nan 0.000 0.516 143 M N -0.030 119.460 119.600 -0.183 0.000 2.595 143 M HA 0.006 4.488 4.480 0.004 0.000 0.248 143 M C 1.769 177.889 176.300 -0.300 0.000 1.119 143 M CA 0.685 55.834 55.300 -0.251 0.000 1.079 143 M CB -0.217 32.243 32.600 -0.234 0.000 1.472 143 M HN 0.063 nan 8.290 nan 0.000 0.501 144 K N 0.682 120.838 120.400 -0.406 0.000 2.209 144 K HA -0.100 4.222 4.320 0.004 0.000 0.204 144 K C 1.762 178.273 176.600 -0.148 0.000 1.048 144 K CA 0.967 57.122 56.287 -0.220 0.000 0.940 144 K CB -0.005 32.414 32.500 -0.135 0.000 0.729 144 K HN 0.342 nan 8.250 nan 0.000 0.451 145 E N -1.251 118.839 120.200 -0.184 0.000 2.097 145 E HA -0.213 4.139 4.350 0.004 0.000 0.196 145 E C 0.933 177.318 176.600 -0.358 0.000 1.000 145 E CA 1.452 57.669 56.400 -0.305 0.000 0.804 145 E CB -0.103 29.341 29.700 -0.425 0.000 0.740 145 E HN 0.481 nan 8.360 nan 0.000 0.454 146 W N -0.219 120.999 121.300 -0.136 0.000 3.239 146 W HA 0.180 4.842 4.660 0.005 0.000 0.348 146 W C 1.684 178.148 176.519 -0.091 0.000 1.183 146 W CA -0.323 56.961 57.345 -0.101 0.000 1.819 146 W CB 0.271 29.673 29.460 -0.096 0.000 1.091 146 W HN 0.138 nan 8.180 nan 0.000 0.629 147 I N -4.463 116.143 120.570 0.059 0.000 4.244 147 I HA 0.342 4.514 4.170 0.004 0.000 0.318 147 I C 0.755 176.862 176.117 -0.017 0.000 1.282 147 I CA 0.189 61.498 61.300 0.015 0.000 1.276 147 I CB -0.102 37.891 38.000 -0.010 0.000 1.183 147 I HN -0.290 nan 8.210 nan 0.000 0.431 148 C N -0.018 119.256 119.300 -0.043 0.000 2.803 148 C HA 0.640 5.102 4.460 0.004 0.000 0.389 148 C C 1.108 176.051 174.990 -0.080 0.000 1.433 148 C CA -0.316 58.673 59.018 -0.048 0.000 1.714 148 C CB 1.630 29.348 27.740 -0.037 0.000 2.106 148 C HN 0.478 nan 8.230 nan 0.000 0.480 149 S N 0.000 115.659 115.700 -0.068 0.000 2.498 149 S HA 0.000 4.472 4.470 0.004 0.000 0.327 149 S CA 0.000 58.152 58.200 -0.081 0.000 1.107 149 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517