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 2v6a_1_N DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.367 176.300 0.112 0.000 1.140 2 M CA 0.000 55.348 55.300 0.080 0.000 0.988 2 M CB 0.000 32.657 32.600 0.095 0.000 1.302 3 V N 1.744 121.717 119.914 0.099 0.000 2.370 3 V HA 0.347 4.467 4.120 0.000 0.000 0.283 3 V C -0.393 175.798 176.094 0.161 0.000 1.023 3 V CA -0.538 61.836 62.300 0.123 0.000 0.857 3 V CB 1.834 33.699 31.823 0.070 0.000 0.985 3 V HN 0.856 nan 8.190 nan 0.000 0.443 4 W N 4.415 125.727 121.300 0.021 0.000 2.381 4 W HA 0.111 4.771 4.660 0.000 0.000 0.321 4 W C 0.568 177.097 176.519 0.017 0.000 1.407 4 W CA 0.144 57.505 57.345 0.027 0.000 1.274 4 W CB 1.093 30.578 29.460 0.042 0.000 1.310 4 W HN 0.597 nan 8.180 nan 0.000 0.551 5 T N 8.062 122.414 114.554 -0.336 0.000 2.870 5 T HA 0.094 4.444 4.350 0.000 0.000 0.300 5 T C -1.010 173.622 174.700 -0.113 0.000 0.989 5 T CA -1.169 60.814 62.100 -0.195 0.000 1.139 5 T CB 1.219 69.954 68.868 -0.222 0.000 0.920 5 T HN 0.382 nan 8.240 nan 0.000 0.537 6 P HA 0.168 nan 4.420 nan 0.000 0.255 6 P C -0.257 177.033 177.300 -0.017 0.000 1.248 6 P CA 0.025 63.140 63.100 0.024 0.000 0.807 6 P CB 0.271 31.996 31.700 0.042 0.000 1.150 7 V N 1.198 121.082 119.914 -0.050 0.000 2.394 7 V HA 0.222 4.342 4.120 0.000 0.000 0.282 7 V C 0.408 176.461 176.094 -0.069 0.000 1.031 7 V CA -0.633 61.636 62.300 -0.051 0.000 0.881 7 V CB -0.055 31.738 31.823 -0.050 0.000 0.982 7 V HN 0.133 nan 8.190 nan 0.000 0.451 8 N N 3.673 122.342 118.700 -0.051 0.000 2.705 8 N HA -0.239 4.501 4.740 0.000 0.000 0.255 8 N C 0.352 175.834 175.510 -0.047 0.000 1.008 8 N CA 0.910 53.933 53.050 -0.045 0.000 0.742 8 N CB -0.797 37.651 38.487 -0.065 0.000 0.906 8 N HN 0.872 nan 8.380 nan 0.000 0.541 9 N N 0.031 118.709 118.700 -0.036 0.000 2.497 9 N HA 0.052 4.792 4.740 0.000 0.000 0.284 9 N C -0.829 174.696 175.510 0.024 0.000 1.459 9 N CA -0.380 52.648 53.050 -0.036 0.000 0.899 9 N CB 0.401 38.814 38.487 -0.124 0.000 1.316 9 N HN 0.177 nan 8.380 nan 0.000 0.500 10 K N 0.874 121.298 120.400 0.040 0.000 2.436 10 K HA 0.118 4.438 4.320 0.000 0.000 0.275 10 K C 0.244 176.932 176.600 0.148 0.000 0.999 10 K CA 0.308 56.590 56.287 -0.008 0.000 0.980 10 K CB 0.826 33.194 32.500 -0.221 0.000 0.919 10 K HN 0.155 nan 8.250 nan 0.000 0.484 11 M N 1.412 121.085 119.600 0.121 0.000 2.849 11 M HA 0.361 4.841 4.480 0.000 0.000 0.299 11 M C -0.210 176.228 176.300 0.230 0.000 1.223 11 M CA -0.410 54.999 55.300 0.182 0.000 0.856 11 M CB 0.603 33.282 32.600 0.132 0.000 1.680 11 M HN 0.546 nan 8.290 nan 0.000 0.506 12 F N 0.491 120.551 119.950 0.184 0.000 2.605 12 F HA 0.190 4.717 4.527 0.000 0.000 0.391 12 F C 0.348 176.190 175.800 0.069 0.000 1.429 12 F CA -0.037 58.040 58.000 0.127 0.000 1.138 12 F CB 0.480 39.546 39.000 0.110 0.000 1.198 12 F HN 0.550 nan 8.300 nan 0.000 0.516 13 E N -0.876 119.418 120.200 0.156 0.000 3.365 13 E HA -0.256 4.094 4.350 0.000 0.000 0.286 13 E C 0.029 176.691 176.600 0.102 0.000 1.466 13 E CA 1.249 57.697 56.400 0.081 0.000 1.995 13 E CB -1.065 28.617 29.700 -0.030 0.000 1.981 13 E HN 0.177 nan 8.360 nan 0.000 0.495 14 T N 0.951 115.483 114.554 -0.036 0.000 2.871 14 T HA 0.247 4.597 4.350 0.000 0.000 0.296 14 T C 0.906 175.521 174.700 -0.142 0.000 0.998 14 T CA 1.153 63.119 62.100 -0.223 0.000 1.162 14 T CB -0.481 68.095 68.868 -0.486 0.000 0.947 14 T HN 0.448 nan 8.240 nan 0.000 0.536 15 F N 0.076 120.101 119.950 0.124 0.000 2.544 15 F HA -0.312 4.215 4.527 0.000 0.000 0.389 15 F C 2.033 177.920 175.800 0.145 0.000 0.588 15 F CA 0.421 58.472 58.000 0.084 0.000 1.461 15 F CB -2.136 36.835 39.000 -0.049 0.000 1.995 15 F HN 0.666 nan 8.300 nan 0.000 0.282 16 S N -0.828 115.090 115.700 0.363 0.000 2.515 16 S HA -0.096 4.374 4.470 0.000 0.000 0.231 16 S C 0.946 175.657 174.600 0.185 0.000 0.987 16 S CA 1.070 59.436 58.200 0.277 0.000 0.936 16 S CB -0.398 62.968 63.200 0.275 0.000 0.766 16 S HN 0.529 nan 8.310 nan 0.000 0.528 17 Y N 1.354 121.774 120.300 0.200 0.000 2.466 17 Y HA 0.495 5.045 4.550 0.000 0.000 0.272 17 Y C 0.870 176.870 175.900 0.166 0.000 1.169 17 Y CA -0.545 57.674 58.100 0.199 0.000 1.285 17 Y CB -0.042 38.515 38.460 0.162 0.000 1.078 17 Y HN 0.224 nan 8.280 nan 0.000 0.523 18 L N 0.319 121.693 121.223 0.252 0.000 2.400 18 L HA 0.409 4.749 4.340 0.000 0.000 0.264 18 L C -1.992 174.933 176.870 0.093 0.000 1.061 18 L CA -2.299 52.627 54.840 0.144 0.000 0.799 18 L CB 0.378 42.486 42.059 0.081 0.000 1.240 18 L HN -0.150 nan 8.230 nan 0.000 0.461 19 P HA 0.121 nan 4.420 nan 0.000 0.268 19 P C -2.487 174.821 177.300 0.014 0.000 1.208 19 P CA -0.805 62.314 63.100 0.031 0.000 0.777 19 P CB -0.449 31.256 31.700 0.008 0.000 0.875 20 P HA 0.014 nan 4.420 nan 0.000 0.264 20 P C -0.529 176.756 177.300 -0.025 0.000 1.183 20 P CA 0.210 63.318 63.100 0.014 0.000 0.763 20 P CB 0.167 31.881 31.700 0.023 0.000 0.807 21 L N 2.915 124.110 121.223 -0.046 0.000 2.410 21 L HA 0.146 4.486 4.340 0.000 0.000 0.273 21 L C 1.413 178.252 176.870 -0.052 0.000 1.152 21 L CA 0.556 55.336 54.840 -0.100 0.000 0.855 21 L CB -0.263 41.692 42.059 -0.173 0.000 1.129 21 L HN 0.455 nan 8.230 nan 0.000 0.463 22 T N -1.729 112.788 114.554 -0.061 0.000 2.813 22 T HA 0.092 4.442 4.350 0.000 0.000 0.297 22 T C 0.872 175.557 174.700 -0.025 0.000 1.036 22 T CA -0.758 61.320 62.100 -0.036 0.000 1.044 22 T CB 0.675 69.519 68.868 -0.039 0.000 0.993 22 T HN 0.540 nan 8.240 nan 0.000 0.535 23 D N 0.757 121.150 120.400 -0.011 0.000 2.133 23 D HA -0.099 4.541 4.640 0.000 0.000 0.195 23 D C 2.007 178.306 176.300 -0.001 0.000 0.997 23 D CA 1.513 55.514 54.000 0.001 0.000 0.840 23 D CB -0.186 40.614 40.800 0.001 0.000 0.947 23 D HN 0.770 nan 8.370 nan 0.000 0.452 24 E N 0.366 120.557 120.200 -0.015 0.000 2.106 24 E HA -0.132 4.218 4.350 0.000 0.000 0.192 24 E C 2.173 178.753 176.600 -0.033 0.000 0.984 24 E CA 0.753 57.142 56.400 -0.018 0.000 0.806 24 E CB -0.113 29.573 29.700 -0.024 0.000 0.750 24 E HN 0.367 nan 8.360 nan 0.000 0.458 25 Q N 0.045 119.808 119.800 -0.062 0.000 2.079 25 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 25 Q C 2.218 178.155 176.000 -0.105 0.000 0.974 25 Q CA 0.949 56.681 55.803 -0.117 0.000 0.840 25 Q CB -0.049 28.584 28.738 -0.174 0.000 0.898 25 Q HN 0.335 nan 8.270 nan 0.000 0.430 26 I N 0.563 121.111 120.570 -0.036 0.000 2.179 26 I HA -0.289 3.881 4.170 0.000 0.000 0.242 26 I C 2.428 178.615 176.117 0.116 0.000 1.088 26 I CA 0.975 62.327 61.300 0.085 0.000 1.357 26 I CB -0.459 37.630 38.000 0.149 0.000 1.051 26 I HN 0.167 nan 8.210 nan 0.000 0.409 27 A N 0.816 123.675 122.820 0.065 0.000 1.948 27 A HA -0.231 4.089 4.320 0.000 0.000 0.220 27 A C 2.521 180.146 177.584 0.068 0.000 1.177 27 A CA 2.092 54.167 52.037 0.064 0.000 0.636 27 A CB -0.822 18.199 19.000 0.036 0.000 0.815 27 A HN 0.469 nan 8.150 nan 0.000 0.449 28 A N -1.335 121.507 122.820 0.037 0.000 1.930 28 A HA -0.142 4.178 4.320 0.000 0.000 0.217 28 A C 2.106 179.745 177.584 0.091 0.000 1.175 28 A CA 1.541 53.598 52.037 0.033 0.000 0.627 28 A CB -0.401 18.581 19.000 -0.030 0.000 0.815 28 A HN 0.498 nan 8.150 nan 0.000 0.443 29 Q N -0.182 119.681 119.800 0.105 0.000 2.119 29 Q HA -0.094 4.246 4.340 0.000 0.000 0.201 29 Q C 2.312 178.507 176.000 0.326 0.000 0.972 29 Q CA 1.548 57.499 55.803 0.246 0.000 0.847 29 Q CB -0.801 28.121 28.738 0.307 0.000 0.903 29 Q HN 0.493 nan 8.270 nan 0.000 0.433 30 V N 1.906 121.969 119.914 0.248 0.000 2.343 30 V HA -0.227 3.893 4.120 0.000 0.000 0.247 30 V C 1.739 177.929 176.094 0.159 0.000 1.051 30 V CA 1.908 64.323 62.300 0.192 0.000 1.036 30 V CB -0.563 31.343 31.823 0.137 0.000 0.654 30 V HN 0.231 nan 8.190 nan 0.000 0.451 31 D N -0.943 119.541 120.400 0.141 0.000 2.149 31 D HA -0.213 4.427 4.640 0.000 0.000 0.198 31 D C 1.943 178.327 176.300 0.140 0.000 0.990 31 D CA 1.470 55.537 54.000 0.111 0.000 0.839 31 D CB -0.273 40.583 40.800 0.092 0.000 0.948 31 D HN 0.546 nan 8.370 nan 0.000 0.460 32 Y N 1.305 121.643 120.300 0.064 0.000 2.181 32 Y HA -0.131 4.419 4.550 0.000 0.000 0.288 32 Y C 2.229 178.160 175.900 0.051 0.000 1.146 32 Y CA 0.896 59.034 58.100 0.063 0.000 1.164 32 Y CB -0.405 38.142 38.460 0.146 0.000 0.982 32 Y HN -0.078 nan 8.280 nan 0.000 0.515 33 I N -1.333 119.346 120.570 0.182 0.000 2.127 33 I HA -0.352 3.818 4.170 0.000 0.000 0.241 33 I C 2.231 178.316 176.117 -0.053 0.000 1.075 33 I CA 1.574 62.976 61.300 0.170 0.000 1.334 33 I CB -0.733 37.406 38.000 0.232 0.000 1.040 33 I HN 0.021 nan 8.210 nan 0.000 0.405 34 V N 0.975 120.875 119.914 -0.023 0.000 2.358 34 V HA -0.260 3.860 4.120 0.000 0.000 0.246 34 V C 2.710 178.715 176.094 -0.148 0.000 1.047 34 V CA 1.873 64.141 62.300 -0.054 0.000 1.035 34 V CB -1.002 30.821 31.823 -0.001 0.000 0.658 34 V HN 0.504 nan 8.190 nan 0.000 0.452 35 A N 0.206 122.920 122.820 -0.175 0.000 1.978 35 A HA -0.217 4.103 4.320 0.000 0.000 0.220 35 A C 1.929 179.280 177.584 -0.388 0.000 1.170 35 A CA 1.967 53.873 52.037 -0.217 0.000 0.636 35 A CB -0.510 18.399 19.000 -0.151 0.000 0.810 35 A HN 0.631 nan 8.150 nan 0.000 0.448 36 N N -1.104 117.181 118.700 -0.692 0.000 2.280 36 N HA 0.135 4.875 4.740 0.000 0.000 0.192 36 N C 0.984 175.953 175.510 -0.902 0.000 1.109 36 N CA 0.827 53.242 53.050 -1.059 0.000 0.855 36 N CB 0.438 37.613 38.487 -2.188 0.000 0.974 36 N HN 0.602 nan 8.380 nan 0.000 0.482 37 G N 0.853 109.355 108.800 -0.497 0.000 2.176 37 G HA2 -0.213 3.747 3.960 0.000 0.000 0.252 37 G HA3 -0.213 3.747 3.960 0.000 0.000 0.252 37 G C -0.194 174.672 174.900 -0.055 0.000 1.024 37 G CA -0.147 44.824 45.100 -0.216 0.000 0.755 37 G HN 0.219 nan 8.290 nan 0.000 0.507 38 W N -0.655 120.640 121.300 -0.009 0.000 2.183 38 W HA 0.667 5.327 4.660 0.000 0.000 0.348 38 W C 0.788 177.332 176.519 0.041 0.000 1.257 38 W CA -1.535 55.822 57.345 0.020 0.000 1.324 38 W CB 0.238 29.688 29.460 -0.016 0.000 1.144 38 W HN 0.055 nan 8.180 nan 0.000 0.622 39 I N 4.236 125.004 120.570 0.331 0.000 2.306 39 I HA 0.143 4.313 4.170 0.000 0.000 0.288 39 I C -1.920 174.261 176.117 0.107 0.000 1.036 39 I CA -1.928 59.495 61.300 0.205 0.000 1.221 39 I CB 0.714 38.866 38.000 0.254 0.000 1.385 39 I HN -0.187 nan 8.210 nan 0.000 0.472 40 P HA 0.173 nan 4.420 nan 0.000 0.274 40 P C -0.762 176.528 177.300 -0.018 0.000 1.231 40 P CA -0.415 62.684 63.100 -0.002 0.000 0.790 40 P CB 1.207 32.923 31.700 0.028 0.000 0.951 41 C N 2.854 122.124 119.300 -0.050 0.000 3.171 41 C HA 0.593 5.053 4.460 0.000 0.000 0.336 41 C C -1.347 173.660 174.990 0.029 0.000 1.198 41 C CA -0.506 58.533 59.018 0.036 0.000 1.319 41 C CB 0.383 28.212 27.740 0.148 0.000 1.682 41 C HN 0.458 nan 8.230 nan 0.000 0.497 42 L N 3.623 124.938 121.223 0.152 0.000 2.331 42 L HA 0.708 5.048 4.340 0.000 0.000 0.275 42 L C -0.152 176.893 176.870 0.292 0.000 1.022 42 L CA -0.124 54.814 54.840 0.162 0.000 0.812 42 L CB 1.632 43.773 42.059 0.137 0.000 1.257 42 L HN 0.662 nan 8.230 nan 0.000 0.435 43 E N 2.104 122.473 120.200 0.282 0.000 2.367 43 E HA 0.621 4.971 4.350 0.000 0.000 0.273 43 E C -1.594 175.333 176.600 0.545 0.000 0.903 43 E CA -0.657 55.968 56.400 0.375 0.000 0.764 43 E CB 2.953 32.815 29.700 0.271 0.000 1.252 43 E HN 0.381 nan 8.360 nan 0.000 0.446 44 F N -0.636 119.476 119.950 0.269 0.000 2.662 44 F HA 0.920 5.447 4.527 0.000 0.000 0.312 44 F C -1.431 174.178 175.800 -0.318 0.000 1.113 44 F CA -1.051 56.961 58.000 0.020 0.000 0.951 44 F CB 1.493 40.403 39.000 -0.151 0.000 1.344 44 F HN 0.504 nan 8.300 nan 0.000 0.462 45 A N 1.188 123.647 122.820 -0.602 0.000 2.547 45 A HA 0.566 4.886 4.320 0.000 0.000 0.297 45 A C -1.024 176.348 177.584 -0.354 0.000 1.056 45 A CA -0.758 50.810 52.037 -0.782 0.000 0.688 45 A CB 1.289 19.288 19.000 -1.668 0.000 1.282 45 A HN 1.028 nan 8.150 nan 0.000 0.400 46 E N 1.483 121.564 120.200 -0.199 0.000 2.409 46 E HA 0.468 4.818 4.350 0.000 0.000 0.257 46 E C 1.134 177.738 176.600 0.007 0.000 1.150 46 E CA -0.071 56.307 56.400 -0.036 0.000 0.942 46 E CB 0.845 30.546 29.700 0.002 0.000 0.979 46 E HN 0.884 nan 8.360 nan 0.000 0.447 47 A N 2.371 125.273 122.820 0.137 0.000 1.917 47 A HA -0.255 4.065 4.320 0.000 0.000 0.219 47 A C 1.591 179.248 177.584 0.121 0.000 1.182 47 A CA 2.056 54.248 52.037 0.258 0.000 0.633 47 A CB -0.756 18.402 19.000 0.264 0.000 0.819 47 A HN 0.746 nan 8.150 nan 0.000 0.448 48 D N -0.655 119.788 120.400 0.072 0.000 2.350 48 D HA -0.030 4.610 4.640 0.000 0.000 0.216 48 D C 1.066 177.376 176.300 0.017 0.000 0.968 48 D CA 0.818 54.851 54.000 0.055 0.000 0.894 48 D CB 0.087 40.914 40.800 0.045 0.000 0.909 48 D HN 0.302 nan 8.370 nan 0.000 0.520 49 K N -0.440 119.926 120.400 -0.055 0.000 2.478 49 K HA 0.358 4.678 4.320 0.000 0.000 0.205 49 K C 1.017 177.502 176.600 -0.193 0.000 1.033 49 K CA -0.100 56.126 56.287 -0.103 0.000 1.091 49 K CB 1.333 33.742 32.500 -0.151 0.000 0.844 49 K HN -0.032 nan 8.250 nan 0.000 0.507 50 A N -0.028 122.664 122.820 -0.214 0.000 1.911 50 A HA 0.102 4.422 4.320 0.000 0.000 0.212 50 A C 0.365 177.829 177.584 -0.201 0.000 1.189 50 A CA 0.790 52.611 52.037 -0.359 0.000 0.639 50 A CB -0.031 18.491 19.000 -0.796 0.000 0.839 50 A HN 0.168 nan 8.150 nan 0.000 0.449 51 Y N -0.518 119.766 120.300 -0.028 0.000 2.420 51 Y HA 0.432 4.982 4.550 0.000 0.000 0.334 51 Y C 0.557 176.435 175.900 -0.036 0.000 1.094 51 Y CA -1.110 56.936 58.100 -0.090 0.000 1.126 51 Y CB 1.407 39.782 38.460 -0.142 0.000 1.217 51 Y HN 0.161 nan 8.280 nan 0.000 0.462 52 V N 0.925 120.894 119.914 0.092 0.000 2.814 52 V HA 0.364 4.484 4.120 0.000 0.000 0.307 52 V C 0.032 176.179 176.094 0.089 0.000 1.089 52 V CA -0.202 62.123 62.300 0.042 0.000 1.212 52 V CB 0.027 31.785 31.823 -0.108 0.000 0.912 52 V HN 0.802 nan 8.190 nan 0.000 0.497 53 S N 1.899 117.673 115.700 0.123 0.000 2.720 53 S HA 0.585 5.055 4.470 0.000 0.000 0.287 53 S C -0.095 174.603 174.600 0.164 0.000 1.168 53 S CA -0.753 57.522 58.200 0.125 0.000 0.832 53 S CB 2.016 65.273 63.200 0.095 0.000 1.166 53 S HN 0.680 nan 8.310 nan 0.000 0.493 54 N N 0.608 119.382 118.700 0.123 0.000 2.171 54 N HA 0.089 4.829 4.740 0.000 0.000 0.212 54 N C 1.318 176.847 175.510 0.032 0.000 1.184 54 N CA 0.299 53.414 53.050 0.107 0.000 0.888 54 N CB 0.227 38.760 38.487 0.076 0.000 1.038 54 N HN 0.807 nan 8.380 nan 0.000 0.517 55 E N 0.681 120.901 120.200 0.034 0.000 2.118 55 E HA -0.085 4.265 4.350 0.000 0.000 0.195 55 E C 0.942 177.480 176.600 -0.103 0.000 0.992 55 E CA 1.130 57.518 56.400 -0.020 0.000 0.804 55 E CB -0.378 29.325 29.700 0.006 0.000 0.741 55 E HN -0.036 nan 8.360 nan 0.000 0.458 56 S N 1.236 116.874 115.700 -0.103 0.000 2.474 56 S HA 0.081 4.551 4.470 0.000 0.000 0.235 56 S C 1.973 176.089 174.600 -0.808 0.000 0.997 56 S CA 0.734 58.763 58.200 -0.285 0.000 0.949 56 S CB -0.197 62.931 63.200 -0.119 0.000 0.766 56 S HN 0.542 nan 8.310 nan 0.000 0.517 57 A N 1.294 123.610 122.820 -0.840 0.000 2.178 57 A HA 0.027 4.347 4.320 0.000 0.000 0.218 57 A C 1.861 179.081 177.584 -0.608 0.000 1.157 57 A CA 0.607 51.960 52.037 -1.139 0.000 0.689 57 A CB -0.689 18.024 19.000 -0.477 0.000 0.787 57 A HN 0.558 nan 8.150 nan 0.000 0.465 58 I N -0.943 119.400 120.570 -0.377 0.000 2.423 58 I HA -0.226 3.944 4.170 0.000 0.000 0.254 58 I C 2.109 178.129 176.117 -0.162 0.000 1.151 58 I CA 1.141 62.323 61.300 -0.197 0.000 1.421 58 I CB -0.052 37.872 38.000 -0.127 0.000 1.079 58 I HN 0.302 nan 8.210 nan 0.000 0.431 59 R N -0.415 119.941 120.500 -0.240 0.000 2.310 59 R HA 0.165 4.505 4.340 0.000 0.000 0.202 59 R C 0.115 176.499 176.300 0.140 0.000 0.933 59 R CA -0.033 56.032 56.100 -0.057 0.000 1.054 59 R CB 0.087 30.369 30.300 -0.031 0.000 0.985 59 R HN 0.247 nan 8.270 nan 0.000 0.489 60 F N -0.583 119.306 119.950 -0.101 0.000 2.403 60 F HA 0.358 4.885 4.527 0.000 0.000 0.326 60 F C 1.627 177.383 175.800 -0.073 0.000 1.081 60 F CA -1.351 56.583 58.000 -0.110 0.000 1.041 60 F CB 0.996 39.905 39.000 -0.152 0.000 1.234 60 F HN -0.019 nan 8.300 nan 0.000 0.503 61 G N -0.035 108.838 108.800 0.122 0.000 2.580 61 G HA2 0.042 4.002 3.960 0.000 0.000 0.225 61 G HA3 0.042 4.002 3.960 0.000 0.000 0.225 61 G C -0.184 174.749 174.900 0.055 0.000 1.521 61 G CA -0.492 44.639 45.100 0.051 0.000 1.068 61 G HN 0.505 nan 8.290 nan 0.000 0.564 62 S N 0.483 116.190 115.700 0.012 0.000 3.324 62 S HA 0.245 4.715 4.470 0.000 0.000 0.229 62 S C 0.719 175.310 174.600 -0.016 0.000 1.417 62 S CA -0.157 58.050 58.200 0.012 0.000 1.211 62 S CB -0.161 63.041 63.200 0.002 0.000 1.157 62 S HN 0.818 nan 8.310 nan 0.000 0.491 63 V N -2.120 117.771 119.914 -0.038 0.000 2.991 63 V HA 0.350 4.470 4.120 0.000 0.000 0.355 63 V C 0.877 176.908 176.094 -0.105 0.000 1.384 63 V CA -0.363 61.858 62.300 -0.131 0.000 1.171 63 V CB 0.001 31.659 31.823 -0.277 0.000 1.190 63 V HN 0.310 nan 8.190 nan 0.000 0.540 64 S N -0.174 115.565 115.700 0.066 0.000 2.489 64 S HA -0.008 4.462 4.470 0.000 0.000 0.228 64 S C 1.185 175.807 174.600 0.037 0.000 0.995 64 S CA 0.717 59.013 58.200 0.159 0.000 0.934 64 S CB -0.297 62.998 63.200 0.160 0.000 0.771 64 S HN 0.819 nan 8.310 nan 0.000 0.522 65 C N 2.901 122.199 119.300 -0.004 0.000 2.419 65 C HA 0.037 4.497 4.460 0.000 0.000 0.398 65 C C 1.409 176.370 174.990 -0.048 0.000 1.498 65 C CA 0.030 59.033 59.018 -0.025 0.000 1.494 65 C CB -2.177 25.557 27.740 -0.010 0.000 2.485 65 C HN 0.704 nan 8.230 nan 0.000 0.608 66 L N 4.074 125.231 121.223 -0.110 0.000 3.976 66 L HA -0.245 4.095 4.340 0.000 0.000 0.418 66 L C -0.084 176.673 176.870 -0.189 0.000 1.177 66 L CA 0.598 55.379 54.840 -0.099 0.000 0.968 66 L CB -1.778 40.306 42.059 0.041 0.000 1.933 66 L HN 0.875 nan 8.230 nan 0.000 0.976 67 Y N 0.177 120.221 120.300 -0.427 0.000 2.328 67 Y HA 0.581 5.131 4.550 0.000 0.000 0.337 67 Y C -0.171 175.351 175.900 -0.629 0.000 1.008 67 Y CA -0.470 57.459 58.100 -0.285 0.000 1.129 67 Y CB 0.700 39.176 38.460 0.026 0.000 1.185 67 Y HN 0.014 nan 8.280 nan 0.000 0.476 68 Y N 3.331 123.295 120.300 -0.560 0.000 2.504 68 Y HA 0.292 4.843 4.550 0.000 0.000 0.344 68 Y C -0.409 175.188 175.900 -0.505 0.000 1.023 68 Y CA -1.485 56.426 58.100 -0.315 0.000 1.020 68 Y CB 1.297 39.665 38.460 -0.153 0.000 1.282 68 Y HN 0.529 nan 8.280 nan 0.000 0.454 69 D N 1.784 122.165 120.400 -0.031 0.000 2.358 69 D HA 0.118 4.758 4.640 0.000 0.000 0.244 69 D C -0.006 176.326 176.300 0.054 0.000 1.163 69 D CA 0.303 54.318 54.000 0.025 0.000 0.945 69 D CB 0.667 41.546 40.800 0.132 0.000 1.152 69 D HN 0.694 nan 8.370 nan 0.000 0.451 70 N N 0.140 118.891 118.700 0.084 0.000 2.878 70 N HA -0.192 4.548 4.740 0.000 0.000 0.247 70 N C 0.949 176.545 175.510 0.144 0.000 1.021 70 N CA 0.619 53.754 53.050 0.142 0.000 0.873 70 N CB -0.858 37.707 38.487 0.129 0.000 1.128 70 N HN 0.467 nan 8.380 nan 0.000 0.571 71 R N -0.588 119.905 120.500 -0.011 0.000 2.062 71 R HA 0.006 4.346 4.340 0.000 0.000 0.229 71 R C 0.141 176.363 176.300 -0.130 0.000 1.128 71 R CA 0.930 56.934 56.100 -0.159 0.000 0.960 71 R CB -0.119 29.999 30.300 -0.302 0.000 0.855 71 R HN 0.195 nan 8.270 nan 0.000 0.432 72 Y N -0.055 120.279 120.300 0.056 0.000 2.526 72 Y HA -0.101 4.449 4.550 0.000 0.000 0.330 72 Y C 0.443 176.518 175.900 0.292 0.000 1.156 72 Y CA -0.228 57.928 58.100 0.095 0.000 1.419 72 Y CB 0.164 38.660 38.460 0.060 0.000 1.250 72 Y HN 0.018 nan 8.280 nan 0.000 0.540 73 W N 0.448 121.797 121.300 0.082 0.000 2.901 73 W HA 0.499 5.159 4.660 0.000 0.000 0.436 73 W C -0.350 176.079 176.519 -0.149 0.000 1.613 73 W CA -1.261 56.044 57.345 -0.067 0.000 1.538 73 W CB 0.162 29.570 29.460 -0.087 0.000 1.983 73 W HN 0.125 nan 8.180 nan 0.000 0.692 74 T N 2.160 116.607 114.554 -0.179 0.000 2.829 74 T HA 0.354 4.704 4.350 0.000 0.000 0.282 74 T C -0.091 174.451 174.700 -0.264 0.000 0.990 74 T CA -0.619 61.239 62.100 -0.404 0.000 1.028 74 T CB 0.777 69.097 68.868 -0.914 0.000 0.951 74 T HN 0.203 nan 8.240 nan 0.000 0.460 75 M N 4.115 123.705 119.600 -0.017 0.000 2.219 75 M HA 0.182 4.662 4.480 0.000 0.000 0.353 75 M C -0.439 176.084 176.300 0.371 0.000 1.304 75 M CA -0.426 54.975 55.300 0.169 0.000 1.115 75 M CB 0.493 33.161 32.600 0.113 0.000 1.664 75 M HN 0.689 nan 8.290 nan 0.000 0.459 76 W N 8.775 130.265 121.300 0.316 0.000 2.437 76 W HA 0.186 4.846 4.660 0.000 0.000 0.312 76 W C -0.108 176.516 176.519 0.174 0.000 1.242 76 W CA -0.181 57.355 57.345 0.318 0.000 1.340 76 W CB 0.459 30.066 29.460 0.246 0.000 1.327 76 W HN 0.897 nan 8.180 nan 0.000 0.476 77 K N 1.946 122.129 120.400 -0.361 0.000 1.751 77 K HA -0.305 4.016 4.320 0.000 0.000 0.134 77 K C -0.367 176.188 176.600 -0.075 0.000 1.167 77 K CA 1.449 57.547 56.287 -0.314 0.000 0.330 77 K CB -1.372 30.865 32.500 -0.440 0.000 0.663 77 K HN 0.536 nan 8.250 nan 0.000 0.817 78 L N 1.100 122.300 121.223 -0.039 0.000 2.350 78 L HA 0.479 4.819 4.340 0.000 0.000 0.260 78 L C -2.425 174.407 176.870 -0.063 0.000 1.015 78 L CA -2.323 52.514 54.840 -0.005 0.000 0.821 78 L CB 1.875 43.956 42.059 0.037 0.000 1.370 78 L HN 0.329 nan 8.230 nan 0.000 0.416 79 P HA 0.075 nan 4.420 nan 0.000 0.266 79 P C -0.656 176.305 177.300 -0.564 0.000 1.193 79 P CA 0.266 63.138 63.100 -0.381 0.000 0.770 79 P CB 0.327 31.622 31.700 -0.676 0.000 0.836 80 M N 2.531 121.948 119.600 -0.305 0.000 3.561 80 M HA 0.217 4.697 4.480 0.000 0.000 0.230 80 M C -0.497 175.747 176.300 -0.094 0.000 1.387 80 M CA -0.234 54.984 55.300 -0.137 0.000 1.570 80 M CB -0.786 31.807 32.600 -0.011 0.000 1.057 80 M HN 0.166 nan 8.290 nan 0.000 0.607 81 F N 0.973 120.978 119.950 0.092 0.000 2.578 81 F HA 0.291 4.818 4.527 0.000 0.000 0.376 81 F C 1.608 177.446 175.800 0.062 0.000 1.085 81 F CA 1.002 59.049 58.000 0.078 0.000 1.260 81 F CB 0.021 39.056 39.000 0.058 0.000 1.095 81 F HN 0.783 nan 8.300 nan 0.000 0.573 82 G N 1.008 109.955 108.800 0.246 0.000 2.184 82 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 82 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 82 G C 0.289 175.250 174.900 0.101 0.000 0.975 82 G CA -0.158 45.030 45.100 0.146 0.000 0.642 82 G HN 0.934 nan 8.290 nan 0.000 0.536 83 C N 1.132 120.490 119.300 0.097 0.000 2.627 83 C HA 0.675 5.135 4.460 0.000 0.000 0.404 83 C C 1.646 176.669 174.990 0.055 0.000 1.340 83 C CA 0.229 59.288 59.018 0.068 0.000 1.758 83 C CB -0.352 27.424 27.740 0.060 0.000 2.501 83 C HN 0.496 nan 8.230 nan 0.000 0.588 84 R N 2.045 122.571 120.500 0.042 0.000 2.565 84 R HA 0.207 4.547 4.340 0.000 0.000 0.347 84 R C -0.723 175.592 176.300 0.025 0.000 1.010 84 R CA -0.132 55.984 56.100 0.027 0.000 1.126 84 R CB 0.162 30.474 30.300 0.019 0.000 1.331 84 R HN 0.710 nan 8.270 nan 0.000 0.552 85 D N 0.748 121.168 120.400 0.033 0.000 2.453 85 D HA 0.165 4.805 4.640 0.000 0.000 0.238 85 D C -1.659 174.664 176.300 0.038 0.000 1.088 85 D CA -2.506 51.514 54.000 0.033 0.000 0.854 85 D CB 1.745 42.565 40.800 0.033 0.000 1.076 85 D HN -0.135 nan 8.370 nan 0.000 0.533 86 P HA -0.148 nan 4.420 nan 0.000 0.218 86 P C 1.646 178.972 177.300 0.044 0.000 1.148 86 P CA 0.981 64.108 63.100 0.046 0.000 0.822 86 P CB 0.228 31.956 31.700 0.046 0.000 0.784 87 M N -0.851 118.771 119.600 0.036 0.000 2.213 87 M HA -0.153 4.327 4.480 0.000 0.000 0.263 87 M C 2.436 178.758 176.300 0.037 0.000 1.062 87 M CA 1.699 57.019 55.300 0.033 0.000 1.105 87 M CB -0.862 31.754 32.600 0.027 0.000 1.385 87 M HN 0.005 nan 8.290 nan 0.000 0.417 88 Q N -0.075 119.750 119.800 0.041 0.000 2.084 88 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 88 Q C 2.188 178.222 176.000 0.056 0.000 0.978 88 Q CA 1.422 57.255 55.803 0.050 0.000 0.844 88 Q CB -0.108 28.661 28.738 0.052 0.000 0.898 88 Q HN 0.393 nan 8.270 nan 0.000 0.426 89 V N 1.010 120.955 119.914 0.053 0.000 2.307 89 V HA -0.267 3.853 4.120 0.000 0.000 0.245 89 V C 2.198 178.316 176.094 0.039 0.000 1.045 89 V CA 1.537 63.869 62.300 0.052 0.000 1.024 89 V CB -0.569 31.286 31.823 0.053 0.000 0.651 89 V HN 0.351 nan 8.190 nan 0.000 0.449 90 L N -0.536 120.709 121.223 0.037 0.000 2.083 90 L HA -0.176 4.164 4.340 0.000 0.000 0.209 90 L C 2.803 179.680 176.870 0.011 0.000 1.083 90 L CA 1.617 56.471 54.840 0.024 0.000 0.752 90 L CB -0.663 41.414 42.059 0.029 0.000 0.899 90 L HN 0.240 nan 8.230 nan 0.000 0.433 91 R N -0.267 120.247 120.500 0.024 0.000 2.096 91 R HA -0.134 4.206 4.340 0.000 0.000 0.235 91 R C 2.176 178.494 176.300 0.030 0.000 1.127 91 R CA 0.964 57.080 56.100 0.026 0.000 0.968 91 R CB -0.182 30.142 30.300 0.040 0.000 0.861 91 R HN 0.348 nan 8.270 nan 0.000 0.440 92 E N 0.729 120.961 120.200 0.054 0.000 2.152 92 E HA -0.091 4.259 4.350 0.000 0.000 0.192 92 E C 2.039 178.579 176.600 -0.100 0.000 0.983 92 E CA 0.729 57.179 56.400 0.083 0.000 0.818 92 E CB -0.072 29.743 29.700 0.192 0.000 0.758 92 E HN 0.369 nan 8.360 nan 0.000 0.467 93 I N 0.549 121.064 120.570 -0.091 0.000 2.163 93 I HA -0.271 3.899 4.170 0.000 0.000 0.243 93 I C 2.357 178.360 176.117 -0.189 0.000 1.085 93 I CA 0.865 62.073 61.300 -0.154 0.000 1.347 93 I CB -0.352 37.600 38.000 -0.079 0.000 1.044 93 I HN -0.058 nan 8.210 nan 0.000 0.408 94 V N 1.034 120.876 119.914 -0.119 0.000 2.295 94 V HA -0.306 3.814 4.120 0.000 0.000 0.246 94 V C 2.716 178.715 176.094 -0.158 0.000 1.049 94 V CA 2.057 64.290 62.300 -0.111 0.000 1.024 94 V CB -1.122 30.667 31.823 -0.055 0.000 0.648 94 V HN 0.508 nan 8.190 nan 0.000 0.447 95 A N -1.016 121.720 122.820 -0.141 0.000 1.902 95 A HA -0.280 4.040 4.320 0.000 0.000 0.217 95 A C 2.433 179.740 177.584 -0.461 0.000 1.181 95 A CA 2.065 54.034 52.037 -0.114 0.000 0.623 95 A CB -1.188 17.896 19.000 0.140 0.000 0.818 95 A HN 0.610 nan 8.150 nan 0.000 0.443 96 C N -0.042 118.675 119.300 -0.972 0.000 2.436 96 C HA -0.120 4.340 4.460 0.000 0.000 0.277 96 C C 3.234 177.786 174.990 -0.730 0.000 1.241 96 C CA 2.395 60.441 59.018 -1.620 0.000 1.721 96 C CB -1.430 25.326 27.740 -1.639 0.000 2.043 96 C HN 0.743 nan 8.230 nan 0.000 0.472 97 T N -1.103 113.184 114.554 -0.446 0.000 2.867 97 T HA -0.200 4.150 4.350 0.000 0.000 0.268 97 T C 1.908 176.481 174.700 -0.212 0.000 1.057 97 T CA 1.782 63.727 62.100 -0.259 0.000 1.136 97 T CB -0.547 68.208 68.868 -0.188 0.000 0.874 97 T HN 0.734 nan 8.240 nan 0.000 0.466 98 K N 1.390 121.657 120.400 -0.222 0.000 2.057 98 K HA 0.095 4.415 4.320 0.000 0.000 0.206 98 K C 2.565 179.042 176.600 -0.204 0.000 1.050 98 K CA 1.097 57.283 56.287 -0.168 0.000 0.935 98 K CB -0.506 31.920 32.500 -0.124 0.000 0.715 98 K HN 0.420 nan 8.250 nan 0.000 0.439 99 A N 0.194 122.848 122.820 -0.276 0.000 1.968 99 A HA 0.016 4.336 4.320 0.000 0.000 0.217 99 A C 0.495 177.643 177.584 -0.726 0.000 1.169 99 A CA 0.741 52.533 52.037 -0.409 0.000 0.638 99 A CB -0.026 18.823 19.000 -0.252 0.000 0.812 99 A HN 0.271 nan 8.150 nan 0.000 0.446 100 F N -0.354 119.440 119.950 -0.260 0.000 2.550 100 F HA 0.316 4.843 4.527 0.000 0.000 0.348 100 F C -1.778 173.910 175.800 -0.188 0.000 1.219 100 F CA -1.768 56.098 58.000 -0.223 0.000 1.203 100 F CB 1.657 40.448 39.000 -0.347 0.000 1.436 100 F HN 0.079 nan 8.300 nan 0.000 0.541 101 P HA -0.057 nan 4.420 nan 0.000 0.229 101 P C 0.315 177.581 177.300 -0.058 0.000 1.160 101 P CA 1.142 64.201 63.100 -0.069 0.000 0.777 101 P CB 0.474 32.127 31.700 -0.078 0.000 0.814 102 D N -0.659 119.730 120.400 -0.018 0.000 2.395 102 D HA 0.232 4.872 4.640 0.000 0.000 0.213 102 D C 0.802 177.070 176.300 -0.054 0.000 1.110 102 D CA -0.017 53.961 54.000 -0.036 0.000 0.835 102 D CB 0.496 41.296 40.800 0.001 0.000 0.965 102 D HN 0.113 nan 8.370 nan 0.000 0.505 103 A N 0.098 122.902 122.820 -0.026 0.000 2.282 103 A HA 0.478 4.798 4.320 0.000 0.000 0.319 103 A C -0.681 176.798 177.584 -0.176 0.000 1.121 103 A CA -0.464 51.552 52.037 -0.034 0.000 0.836 103 A CB 0.514 19.563 19.000 0.083 0.000 1.146 103 A HN -0.012 nan 8.150 nan 0.000 0.494 104 Y N 0.160 120.350 120.300 -0.183 0.000 2.359 104 Y HA 0.402 4.952 4.550 0.000 0.000 0.330 104 Y C 0.287 176.138 175.900 -0.082 0.000 1.143 104 Y CA 0.529 58.499 58.100 -0.217 0.000 1.318 104 Y CB 1.000 39.240 38.460 -0.367 0.000 1.234 104 Y HN 0.313 nan 8.280 nan 0.000 0.522 105 V N 4.677 124.682 119.914 0.152 0.000 2.638 105 V HA 0.577 4.697 4.120 0.000 0.000 0.306 105 V C -0.691 175.504 176.094 0.168 0.000 1.052 105 V CA -1.213 61.205 62.300 0.196 0.000 0.885 105 V CB 1.917 33.749 31.823 0.016 0.000 0.999 105 V HN 0.777 nan 8.190 nan 0.000 0.424 106 R N 3.682 124.298 120.500 0.194 0.000 2.686 106 R HA 0.847 5.187 4.340 0.000 0.000 0.286 106 R C -1.579 174.632 176.300 -0.149 0.000 0.969 106 R CA -0.878 55.195 56.100 -0.045 0.000 0.898 106 R CB 2.272 32.481 30.300 -0.151 0.000 1.183 106 R HN 0.543 nan 8.270 nan 0.000 0.456 107 L N 3.550 124.553 121.223 -0.367 0.000 2.275 107 L HA 0.500 4.840 4.340 0.000 0.000 0.288 107 L C -0.524 176.076 176.870 -0.449 0.000 1.046 107 L CA -0.370 54.227 54.840 -0.405 0.000 0.805 107 L CB 1.665 43.394 42.059 -0.549 0.000 1.193 107 L HN 0.672 nan 8.230 nan 0.000 0.426 108 V N 2.279 121.991 119.914 -0.338 0.000 3.126 108 V HA 1.076 5.196 4.120 0.000 0.000 0.314 108 V C -0.588 175.245 176.094 -0.436 0.000 1.138 108 V CA -0.191 61.862 62.300 -0.412 0.000 1.034 108 V CB 1.405 32.935 31.823 -0.489 0.000 1.075 108 V HN 1.170 nan 8.190 nan 0.000 0.442 109 A N 1.055 123.554 122.820 -0.534 0.000 2.515 109 A HA 0.925 5.245 4.320 0.000 0.000 0.298 109 A C -1.534 175.674 177.584 -0.627 0.000 1.059 109 A CA -0.475 51.296 52.037 -0.444 0.000 0.698 109 A CB 1.551 20.503 19.000 -0.081 0.000 1.289 109 A HN 0.872 nan 8.150 nan 0.000 0.404 110 F N 0.849 120.766 119.950 -0.054 0.000 2.492 110 F HA 0.513 5.040 4.527 0.000 0.000 0.327 110 F C 0.147 175.912 175.800 -0.058 0.000 1.079 110 F CA -0.581 57.373 58.000 -0.077 0.000 0.967 110 F CB 1.920 40.923 39.000 0.005 0.000 1.169 110 F HN 0.537 nan 8.300 nan 0.000 0.472 111 D N 1.951 122.392 120.400 0.068 0.000 2.349 111 D HA 0.085 4.725 4.640 0.000 0.000 0.232 111 D C 0.462 176.854 176.300 0.154 0.000 1.071 111 D CA -0.305 53.754 54.000 0.098 0.000 0.832 111 D CB 0.830 41.575 40.800 -0.091 0.000 1.086 111 D HN 0.625 nan 8.370 nan 0.000 0.504 112 N N 3.399 122.214 118.700 0.191 0.000 2.463 112 N HA -0.132 4.608 4.740 0.000 0.000 0.181 112 N C 0.746 176.311 175.510 0.092 0.000 1.078 112 N CA 0.596 53.725 53.050 0.132 0.000 0.902 112 N CB 0.247 38.816 38.487 0.137 0.000 0.970 112 N HN 0.368 nan 8.380 nan 0.000 0.451 113 Q N 1.189 121.053 119.800 0.106 0.000 2.089 113 Q HA 0.097 4.437 4.340 0.000 0.000 0.195 113 Q C 1.525 177.562 176.000 0.061 0.000 0.963 113 Q CA 1.073 56.924 55.803 0.080 0.000 0.834 113 Q CB -0.113 28.682 28.738 0.095 0.000 0.906 113 Q HN 0.520 nan 8.270 nan 0.000 0.452 114 K N 0.917 121.354 120.400 0.062 0.000 2.366 114 K HA -0.047 4.273 4.320 0.000 0.000 0.198 114 K C 0.335 176.953 176.600 0.030 0.000 1.044 114 K CA 0.055 56.364 56.287 0.037 0.000 0.973 114 K CB 0.084 32.597 32.500 0.022 0.000 0.767 114 K HN 0.185 nan 8.250 nan 0.000 0.475 115 Q N 0.963 120.788 119.800 0.042 0.000 2.448 115 Q HA -0.196 4.144 4.340 0.000 0.000 0.356 115 Q C -1.571 174.452 176.000 0.038 0.000 1.430 115 Q CA 0.080 55.905 55.803 0.036 0.000 1.011 115 Q CB -0.907 27.841 28.738 0.016 0.000 1.203 115 Q HN 0.142 nan 8.270 nan 0.000 0.351 116 V N 1.174 121.125 119.914 0.062 0.000 3.204 116 V HA 0.319 4.439 4.120 0.000 0.000 0.298 116 V C -1.051 175.117 176.094 0.123 0.000 1.328 116 V CA -0.480 61.861 62.300 0.069 0.000 1.035 116 V CB 2.183 34.006 31.823 0.001 0.000 1.095 116 V HN 0.512 nan 8.190 nan 0.000 0.442 117 Q N 2.642 122.533 119.800 0.150 0.000 2.311 117 Q HA 0.259 4.599 4.340 0.000 0.000 0.272 117 Q C 0.121 175.994 176.000 -0.211 0.000 1.012 117 Q CA 0.540 56.318 55.803 -0.041 0.000 0.891 117 Q CB 0.988 29.669 28.738 -0.094 0.000 1.201 117 Q HN 0.770 nan 8.270 nan 0.000 0.391 118 I N 3.858 124.199 120.570 -0.382 0.000 4.181 118 I HA 0.125 4.295 4.170 0.000 0.000 0.331 118 I C -0.726 175.135 176.117 -0.426 0.000 1.312 118 I CA -0.020 60.972 61.300 -0.512 0.000 1.146 118 I CB 0.637 38.035 38.000 -1.004 0.000 1.074 118 I HN 0.791 nan 8.210 nan 0.000 0.402 119 M N -1.120 118.282 119.600 -0.330 0.000 2.682 119 M HA 0.816 5.296 4.480 0.000 0.000 0.272 119 M C -0.712 175.480 176.300 -0.180 0.000 1.232 119 M CA -0.528 54.676 55.300 -0.160 0.000 0.849 119 M CB 1.435 34.051 32.600 0.027 0.000 1.695 119 M HN -0.196 nan 8.290 nan 0.000 0.481 120 G N 0.979 109.724 108.800 -0.091 0.000 2.498 120 G HA2 0.653 4.613 3.960 0.000 0.000 0.301 120 G HA3 0.653 4.613 3.960 0.000 0.000 0.301 120 G C -2.025 172.876 174.900 0.001 0.000 1.577 120 G CA -0.590 44.408 45.100 -0.169 0.000 0.868 120 G HN 1.742 nan 8.290 nan 0.000 0.599 121 F N -0.196 119.720 119.950 -0.058 0.000 2.719 121 F HA 0.763 5.290 4.527 0.000 0.000 0.309 121 F C -1.329 174.474 175.800 0.006 0.000 1.138 121 F CA -1.605 56.399 58.000 0.008 0.000 0.943 121 F CB 1.275 40.382 39.000 0.177 0.000 1.304 121 F HN 0.562 nan 8.300 nan 0.000 0.445 122 L N 2.598 123.931 121.223 0.182 0.000 2.416 122 L HA 0.488 4.828 4.340 0.000 0.000 0.272 122 L C 0.652 177.589 176.870 0.111 0.000 1.161 122 L CA 0.158 55.003 54.840 0.009 0.000 0.845 122 L CB 1.562 43.513 42.059 -0.181 0.000 1.119 122 L HN 0.801 nan 8.230 nan 0.000 0.464 123 V N 0.936 120.853 119.914 0.005 0.000 3.612 123 V HA 0.350 4.470 4.120 0.000 0.000 0.268 123 V C 0.186 176.258 176.094 -0.036 0.000 1.365 123 V CA 0.095 62.413 62.300 0.031 0.000 1.044 123 V CB -0.307 31.513 31.823 -0.004 0.000 0.820 123 V HN 0.845 nan 8.190 nan 0.000 0.444 124 Q N 1.686 121.434 119.800 -0.086 0.000 2.309 124 Q HA 0.539 4.879 4.340 0.000 0.000 0.273 124 Q C -1.158 174.689 176.000 -0.255 0.000 1.040 124 Q CA -0.792 54.923 55.803 -0.147 0.000 0.834 124 Q CB 2.653 31.309 28.738 -0.137 0.000 1.345 124 Q HN 0.669 nan 8.270 nan 0.000 0.414 125 R N 2.092 122.380 120.500 -0.354 0.000 2.803 125 R HA 0.720 5.060 4.340 0.000 0.000 0.276 125 R C -2.781 173.212 176.300 -0.513 0.000 0.978 125 R CA -1.928 53.784 56.100 -0.646 0.000 0.939 125 R CB 1.393 31.352 30.300 -0.568 0.000 1.179 125 R HN 0.326 nan 8.270 nan 0.000 0.472 126 P HA 0.019 nan 4.420 nan 0.000 0.268 126 P C -0.183 177.029 177.300 -0.146 0.000 1.205 126 P CA -0.276 62.642 63.100 -0.303 0.000 0.771 126 P CB 0.738 32.280 31.700 -0.263 0.000 0.858 127 K N 0.498 120.854 120.400 -0.074 0.000 2.362 127 K HA -0.115 4.205 4.320 0.000 0.000 0.200 127 K C 1.499 178.123 176.600 0.040 0.000 1.046 127 K CA 1.452 57.736 56.287 -0.004 0.000 0.952 127 K CB -0.744 31.751 32.500 -0.008 0.000 0.753 127 K HN 0.292 nan 8.250 nan 0.000 0.466 128 T N 0.416 114.985 114.554 0.026 0.000 3.055 128 T HA 0.145 4.495 4.350 0.000 0.000 0.265 128 T C 0.687 175.448 174.700 0.103 0.000 1.111 128 T CA 0.338 62.469 62.100 0.051 0.000 1.118 128 T CB -0.323 68.567 68.868 0.036 0.000 0.909 128 T HN 0.403 nan 8.240 nan 0.000 0.501 129 A N 1.513 124.422 122.820 0.147 0.000 2.520 129 A HA 0.372 4.692 4.320 0.000 0.000 0.245 129 A C 0.972 178.753 177.584 0.328 0.000 1.072 129 A CA -0.102 52.102 52.037 0.278 0.000 0.761 129 A CB 0.160 19.357 19.000 0.329 0.000 1.004 129 A HN 0.428 nan 8.150 nan 0.000 0.499 130 R N 1.613 122.245 120.500 0.220 0.000 2.600 130 R HA 0.069 4.409 4.340 0.000 0.000 0.392 130 R C -0.653 175.668 176.300 0.036 0.000 1.032 130 R CA 0.272 56.404 56.100 0.053 0.000 1.139 130 R CB 0.565 30.875 30.300 0.016 0.000 1.400 130 R HN 0.892 nan 8.270 nan 0.000 0.566 131 D N 0.029 120.560 120.400 0.218 0.000 2.424 131 D HA 0.032 4.672 4.640 0.000 0.000 0.220 131 D C 0.288 176.733 176.300 0.243 0.000 1.150 131 D CA -0.371 53.737 54.000 0.179 0.000 0.831 131 D CB -0.360 40.561 40.800 0.201 0.000 0.981 131 D HN 0.139 nan 8.370 nan 0.000 0.500 132 F N -1.387 118.604 119.950 0.068 0.000 2.629 132 F HA 0.716 5.243 4.527 0.000 0.000 0.316 132 F C -1.038 174.763 175.800 0.002 0.000 1.081 132 F CA -1.153 56.882 58.000 0.057 0.000 0.954 132 F CB 1.317 40.401 39.000 0.140 0.000 1.337 132 F HN -0.366 nan 8.300 nan 0.000 0.474 133 Q N 2.344 122.120 119.800 -0.040 0.000 2.342 133 Q HA 0.480 4.820 4.340 0.000 0.000 0.267 133 Q C -2.668 173.328 176.000 -0.007 0.000 1.038 133 Q CA -2.066 53.633 55.803 -0.173 0.000 0.832 133 Q CB 2.125 30.750 28.738 -0.188 0.000 1.323 133 Q HN 0.475 nan 8.270 nan 0.000 0.448 134 P HA 0.067 nan 4.420 nan 0.000 0.272 134 P C 0.081 177.377 177.300 -0.007 0.000 1.230 134 P CA 0.063 63.184 63.100 0.035 0.000 0.788 134 P CB 0.669 32.367 31.700 -0.003 0.000 0.949 135 A N 2.984 125.818 122.820 0.023 0.000 1.927 135 A HA -0.257 4.063 4.320 0.000 0.000 0.220 135 A C 1.680 179.253 177.584 -0.019 0.000 1.185 135 A CA 2.262 54.307 52.037 0.014 0.000 0.639 135 A CB -1.473 17.556 19.000 0.048 0.000 0.820 135 A HN 0.753 nan 8.150 nan 0.000 0.451 136 N N -1.208 117.481 118.700 -0.020 0.000 2.521 136 N HA -0.048 4.692 4.740 0.000 0.000 0.188 136 N C 0.678 176.149 175.510 -0.065 0.000 1.146 136 N CA 0.782 53.816 53.050 -0.028 0.000 0.893 136 N CB -0.020 38.458 38.487 -0.015 0.000 0.975 136 N HN 0.352 nan 8.380 nan 0.000 0.451 137 K N 0.148 120.486 120.400 -0.104 0.000 2.413 137 K HA 0.250 4.570 4.320 0.000 0.000 0.204 137 K C 1.105 177.560 176.600 -0.242 0.000 1.041 137 K CA -0.165 56.036 56.287 -0.144 0.000 1.082 137 K CB 0.738 33.157 32.500 -0.135 0.000 0.871 137 K HN 0.210 nan 8.250 nan 0.000 0.535 138 R N 0.941 121.247 120.500 -0.324 0.000 2.148 138 R HA -0.007 4.333 4.340 0.000 0.000 0.223 138 R C 0.846 176.660 176.300 -0.810 0.000 1.088 138 R CA 0.773 56.466 56.100 -0.677 0.000 0.985 138 R CB 0.200 29.993 30.300 -0.845 0.000 0.880 138 R HN 0.063 nan 8.270 nan 0.000 0.451 139 S N -0.547 114.918 115.700 -0.392 0.000 2.568 139 S HA 0.632 5.102 4.470 0.000 0.000 0.293 139 S C -0.227 174.321 174.600 -0.086 0.000 1.089 139 S CA -0.954 57.144 58.200 -0.169 0.000 0.945 139 S CB 2.242 65.488 63.200 0.076 0.000 1.077 139 S HN -0.000 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.889 119.914 -0.042 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 140 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556